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 3fsc_1_B DATA FIRST_RESID 3 DATA SEQUENCE NNISKSAIIK EGVIIGENVT IEDNVYIDYG CIIRDNVHIK KGSFIGARSI DATA SEQUENCE LGEYLVDFYN DRINKKHPLI IGENALIRTE NVIYGDTIIG DNFQTGHKVT DATA SEQUENCE IRENTKIGNN VKIGTLSDIQ HHVYIGNYVN IHSNVFVGEK SIIKDFVWLF DATA SEQUENCE PHVVLTNDPT PPSNELLGVT IELFAVIAAR SVVLPGIHIN EDALVGAGAV DATA SEQUENCE VTKDVPKETV VVGNPAREIC SIRKIKNKIT GEQVYPWRYT FKRGMPWEET DATA SEQUENCE DYDTWIK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.473 175.510 -0.061 0.000 1.280 3 N CA 0.000 53.016 53.050 -0.058 0.000 0.885 3 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 4 N N 1.623 120.276 118.700 -0.078 0.000 2.573 4 N HA 0.435 5.246 4.740 0.119 0.000 0.262 4 N C -0.940 174.527 175.510 -0.073 0.000 1.029 4 N CA -0.185 52.819 53.050 -0.075 0.000 0.882 4 N CB 1.774 40.204 38.487 -0.095 0.000 1.204 4 N HN 0.444 nan 8.380 nan 0.000 0.519 5 I N 1.187 121.723 120.570 -0.056 0.000 2.355 5 I HA 0.089 4.331 4.170 0.119 0.000 0.288 5 I C 0.822 176.914 176.117 -0.042 0.000 0.999 5 I CA -0.362 60.908 61.300 -0.051 0.000 1.163 5 I CB 1.531 39.500 38.000 -0.051 0.000 1.316 5 I HN 0.297 nan 8.210 nan 0.000 0.454 6 S N 5.647 121.326 115.700 -0.035 0.000 2.558 6 S HA -0.026 4.516 4.470 0.119 0.000 0.291 6 S C 1.431 176.014 174.600 -0.028 0.000 1.306 6 S CA -0.158 58.027 58.200 -0.026 0.000 1.056 6 S CB 0.473 63.664 63.200 -0.014 0.000 0.836 6 S HN 0.770 nan 8.310 nan 0.000 0.504 7 K N 2.165 122.551 120.400 -0.024 0.000 2.504 7 K HA -0.021 4.370 4.320 0.119 0.000 0.195 7 K C 1.262 177.848 176.600 -0.023 0.000 1.036 7 K CA 1.311 57.583 56.287 -0.025 0.000 0.984 7 K CB -0.226 32.262 32.500 -0.020 0.000 0.788 7 K HN 0.557 nan 8.250 nan 0.000 0.488 8 S N -0.321 115.368 115.700 -0.018 0.000 2.540 8 S HA 0.323 4.864 4.470 0.119 0.000 0.218 8 S C 0.761 175.349 174.600 -0.020 0.000 0.977 8 S CA -0.430 57.762 58.200 -0.013 0.000 0.918 8 S CB 0.241 63.441 63.200 0.000 0.000 0.806 8 S HN 0.379 nan 8.310 nan 0.000 0.496 9 A N 2.060 124.860 122.820 -0.033 0.000 2.407 9 A HA 0.580 4.971 4.320 0.119 0.000 0.248 9 A C -0.086 177.438 177.584 -0.100 0.000 1.082 9 A CA -0.319 51.687 52.037 -0.051 0.000 0.785 9 A CB -0.072 18.895 19.000 -0.055 0.000 1.020 9 A HN 0.385 nan 8.150 nan 0.000 0.489 10 I N 3.145 123.617 120.570 -0.164 0.000 2.328 10 I HA 0.302 4.544 4.170 0.119 0.000 0.287 10 I C -0.222 175.657 176.117 -0.397 0.000 1.012 10 I CA -0.695 60.418 61.300 -0.311 0.000 1.195 10 I CB 0.580 38.273 38.000 -0.512 0.000 1.350 10 I HN 0.381 nan 8.210 nan 0.000 0.464 11 I N 6.388 126.781 120.570 -0.295 0.000 2.382 11 I HA 0.313 4.554 4.170 0.119 0.000 0.286 11 I C 0.463 176.426 176.117 -0.258 0.000 1.002 11 I CA -0.917 60.230 61.300 -0.256 0.000 1.135 11 I CB 1.287 39.194 38.000 -0.155 0.000 1.288 11 I HN 0.360 nan 8.210 nan 0.000 0.448 12 K N 4.464 124.673 120.400 -0.318 0.000 2.117 12 K HA 0.203 4.594 4.320 0.119 0.000 0.240 12 K C 0.304 176.868 176.600 -0.060 0.000 1.031 12 K CA -0.522 55.603 56.287 -0.271 0.000 0.909 12 K CB 0.941 33.089 32.500 -0.587 0.000 1.097 12 K HN 0.675 nan 8.250 nan 0.000 0.492 13 E N -0.761 119.509 120.200 0.116 0.000 2.415 13 E HA 0.123 4.545 4.350 0.119 0.000 0.262 13 E C 0.518 177.216 176.600 0.164 0.000 1.038 13 E CA 0.432 56.927 56.400 0.159 0.000 0.921 13 E CB 0.119 29.929 29.700 0.185 0.000 0.950 13 E HN 0.690 nan 8.360 nan 0.000 0.438 14 G N 1.800 110.644 108.800 0.073 0.000 2.184 14 G HA2 -0.281 3.751 3.960 0.119 0.000 0.264 14 G HA3 -0.281 3.751 3.960 0.119 0.000 0.264 14 G C 0.206 175.120 174.900 0.024 0.000 0.975 14 G CA 0.170 45.298 45.100 0.047 0.000 0.642 14 G HN 0.511 nan 8.290 nan 0.000 0.536 15 V N 1.412 121.331 119.914 0.007 0.000 2.555 15 V HA 0.481 4.673 4.120 0.119 0.000 0.286 15 V C 0.869 176.946 176.094 -0.030 0.000 1.044 15 V CA 0.183 62.468 62.300 -0.025 0.000 1.026 15 V CB 1.347 33.135 31.823 -0.058 0.000 0.981 15 V HN 0.317 nan 8.190 nan 0.000 0.480 16 I N 6.003 126.550 120.570 -0.037 0.000 2.433 16 I HA 0.523 4.764 4.170 0.119 0.000 0.292 16 I C -0.465 175.622 176.117 -0.051 0.000 1.001 16 I CA -0.314 60.964 61.300 -0.038 0.000 1.119 16 I CB 1.758 39.737 38.000 -0.034 0.000 1.289 16 I HN 0.404 nan 8.210 nan 0.000 0.438 17 I N 4.609 125.150 120.570 -0.047 0.000 2.465 17 I HA 0.452 4.694 4.170 0.119 0.000 0.291 17 I C 0.727 176.817 176.117 -0.045 0.000 1.014 17 I CA -0.398 60.871 61.300 -0.052 0.000 1.093 17 I CB 1.938 39.908 38.000 -0.051 0.000 1.267 17 I HN 0.672 nan 8.210 nan 0.000 0.431 18 G N 3.801 112.571 108.800 -0.051 0.000 2.666 18 G HA2 0.256 4.287 3.960 0.119 0.000 0.207 18 G HA3 0.256 4.287 3.960 0.119 0.000 0.207 18 G C -0.519 174.362 174.900 -0.032 0.000 1.481 18 G CA 0.023 45.101 45.100 -0.038 0.000 1.071 18 G HN 0.546 nan 8.290 nan 0.000 0.572 19 E N -0.221 119.965 120.200 -0.024 0.000 2.242 19 E HA 0.251 4.673 4.350 0.119 0.000 0.275 19 E C 0.400 176.983 176.600 -0.028 0.000 1.002 19 E CA -0.593 55.794 56.400 -0.022 0.000 0.841 19 E CB 0.446 30.140 29.700 -0.011 0.000 1.109 19 E HN 0.493 nan 8.360 nan 0.000 0.394 20 N N 2.203 120.882 118.700 -0.034 0.000 2.746 20 N HA -0.139 4.673 4.740 0.119 0.000 0.250 20 N C -1.476 174.004 175.510 -0.050 0.000 1.055 20 N CA 0.566 53.591 53.050 -0.041 0.000 0.699 20 N CB -0.554 37.915 38.487 -0.030 0.000 0.919 20 N HN 0.191 nan 8.380 nan 0.000 0.548 21 V N 1.130 121.009 119.914 -0.059 0.000 2.513 21 V HA 0.476 4.667 4.120 0.119 0.000 0.299 21 V C 0.512 176.548 176.094 -0.097 0.000 1.035 21 V CA -0.258 62.004 62.300 -0.064 0.000 0.889 21 V CB 2.119 33.909 31.823 -0.054 0.000 0.988 21 V HN 0.182 nan 8.190 nan 0.000 0.440 22 T N 6.052 120.527 114.554 -0.132 0.000 2.812 22 T HA 0.658 5.079 4.350 0.119 0.000 0.282 22 T C -0.499 174.145 174.700 -0.093 0.000 0.990 22 T CA -0.122 61.853 62.100 -0.208 0.000 0.960 22 T CB 0.883 69.424 68.868 -0.545 0.000 0.948 22 T HN 0.393 nan 8.240 nan 0.000 0.438 23 I N 3.157 123.690 120.570 -0.061 0.000 2.439 23 I HA 0.305 4.546 4.170 0.119 0.000 0.283 23 I C 0.602 176.715 176.117 -0.006 0.000 1.023 23 I CA -0.704 60.588 61.300 -0.013 0.000 1.100 23 I CB 1.680 39.660 38.000 -0.033 0.000 1.238 23 I HN 0.561 nan 8.210 nan 0.000 0.445 24 E N 3.881 124.103 120.200 0.036 0.000 2.620 24 E HA 0.125 4.547 4.350 0.119 0.000 0.255 24 E C -0.671 175.942 176.600 0.022 0.000 1.346 24 E CA -0.751 55.672 56.400 0.038 0.000 1.013 24 E CB 0.657 30.406 29.700 0.081 0.000 1.131 24 E HN 0.396 nan 8.360 nan 0.000 0.608 25 D N 1.469 121.883 120.400 0.023 0.000 2.443 25 D HA -0.024 4.688 4.640 0.119 0.000 0.239 25 D C -0.025 176.291 176.300 0.027 0.000 1.136 25 D CA 0.448 54.458 54.000 0.018 0.000 0.879 25 D CB 0.161 40.972 40.800 0.018 0.000 1.195 25 D HN 0.326 nan 8.370 nan 0.000 0.443 26 N N -0.158 118.557 118.700 0.026 0.000 2.725 26 N HA -0.168 4.643 4.740 0.119 0.000 0.249 26 N C -0.799 174.752 175.510 0.069 0.000 1.103 26 N CA 0.340 53.418 53.050 0.047 0.000 0.707 26 N CB -1.288 37.228 38.487 0.047 0.000 1.043 26 N HN 0.127 nan 8.380 nan 0.000 0.553 27 V N 0.510 120.452 119.914 0.047 0.000 2.644 27 V HA 0.342 4.534 4.120 0.119 0.000 0.295 27 V C 0.088 176.220 176.094 0.063 0.000 1.053 27 V CA -0.551 61.783 62.300 0.056 0.000 0.987 27 V CB 1.575 33.409 31.823 0.018 0.000 1.006 27 V HN 0.242 nan 8.190 nan 0.000 0.472 28 Y N 4.643 124.895 120.300 -0.080 0.000 2.326 28 Y HA 0.603 5.225 4.550 0.119 0.000 0.331 28 Y C -0.272 175.409 175.900 -0.365 0.000 0.962 28 Y CA -0.693 57.309 58.100 -0.163 0.000 1.167 28 Y CB 1.343 39.774 38.460 -0.048 0.000 1.148 28 Y HN 0.502 nan 8.280 nan 0.000 0.463 29 I N 6.173 126.587 120.570 -0.260 0.000 2.330 29 I HA 0.149 4.391 4.170 0.119 0.000 0.286 29 I C -0.203 175.727 176.117 -0.312 0.000 1.025 29 I CA -0.534 60.606 61.300 -0.267 0.000 1.197 29 I CB 0.645 38.527 38.000 -0.196 0.000 1.358 29 I HN 0.649 nan 8.210 nan 0.000 0.467 30 D N 4.772 124.981 120.400 -0.318 0.000 2.363 30 D HA 0.031 4.742 4.640 0.119 0.000 0.240 30 D C -0.370 175.834 176.300 -0.160 0.000 1.236 30 D CA 0.205 54.065 54.000 -0.233 0.000 0.927 30 D CB 0.535 41.259 40.800 -0.127 0.000 1.150 30 D HN 0.104 nan 8.370 nan 0.000 0.458 31 Y N 0.141 120.445 120.300 0.006 0.000 2.969 31 Y HA 0.116 4.737 4.550 0.118 0.000 0.339 31 Y C 1.960 177.852 175.900 -0.014 0.000 1.272 31 Y CA 1.174 59.270 58.100 -0.006 0.000 1.577 31 Y CB -0.298 38.176 38.460 0.023 0.000 1.234 31 Y HN 0.587 nan 8.280 nan 0.000 0.590 32 G N 0.910 109.799 108.800 0.150 0.000 2.175 32 G HA2 -0.350 3.682 3.960 0.119 0.000 0.265 32 G HA3 -0.350 3.682 3.960 0.119 0.000 0.265 32 G C 0.230 175.144 174.900 0.024 0.000 0.979 32 G CA -0.145 44.998 45.100 0.072 0.000 0.663 32 G HN 0.794 nan 8.290 nan 0.000 0.533 33 C N 0.170 119.470 119.300 -0.000 0.000 2.679 33 C HA 0.458 4.989 4.460 0.119 0.000 0.417 33 C C 1.193 176.156 174.990 -0.046 0.000 1.302 33 C CA -0.023 58.976 59.018 -0.032 0.000 1.973 33 C CB -0.183 27.519 27.740 -0.063 0.000 2.715 33 C HN 0.412 nan 8.230 nan 0.000 0.628 34 I N 4.715 125.248 120.570 -0.063 0.000 2.354 34 I HA 0.317 4.559 4.170 0.119 0.000 0.286 34 I C -0.329 175.722 176.117 -0.110 0.000 1.007 34 I CA 0.088 61.335 61.300 -0.087 0.000 1.167 34 I CB 0.539 38.472 38.000 -0.110 0.000 1.320 34 I HN 0.390 nan 8.210 nan 0.000 0.458 35 I N 6.933 127.443 120.570 -0.100 0.000 2.337 35 I HA 0.378 4.619 4.170 0.119 0.000 0.285 35 I C 0.678 176.724 176.117 -0.118 0.000 1.041 35 I CA -0.443 60.795 61.300 -0.103 0.000 1.199 35 I CB 0.460 38.413 38.000 -0.078 0.000 1.370 35 I HN 0.554 nan 8.210 nan 0.000 0.470 36 R N 2.936 123.335 120.500 -0.167 0.000 2.747 36 R HA 0.164 4.575 4.340 0.119 0.000 0.278 36 R C -0.258 175.977 176.300 -0.108 0.000 1.153 36 R CA -0.713 55.275 56.100 -0.187 0.000 1.206 36 R CB 0.608 30.700 30.300 -0.346 0.000 1.161 36 R HN 0.439 nan 8.270 nan 0.000 0.589 37 D N 1.560 121.916 120.400 -0.073 0.000 2.378 37 D HA -0.037 4.675 4.640 0.119 0.000 0.238 37 D C 0.227 176.511 176.300 -0.026 0.000 1.180 37 D CA 0.394 54.375 54.000 -0.032 0.000 0.895 37 D CB 0.167 40.968 40.800 0.002 0.000 1.192 37 D HN 0.380 nan 8.370 nan 0.000 0.438 38 N N -0.709 117.981 118.700 -0.017 0.000 2.727 38 N HA -0.153 4.658 4.740 0.119 0.000 0.251 38 N C -1.209 174.303 175.510 0.003 0.000 1.040 38 N CA 0.318 53.365 53.050 -0.004 0.000 0.712 38 N CB -1.202 37.291 38.487 0.010 0.000 0.912 38 N HN 0.105 nan 8.380 nan 0.000 0.545 39 V N 0.375 120.287 119.914 -0.005 0.000 2.604 39 V HA 0.360 4.551 4.120 0.119 0.000 0.305 39 V C 0.133 176.261 176.094 0.057 0.000 1.043 39 V CA -0.703 61.605 62.300 0.013 0.000 0.888 39 V CB 2.387 34.197 31.823 -0.022 0.000 0.995 39 V HN 0.424 nan 8.190 nan 0.000 0.429 40 H N 4.676 123.722 119.070 -0.039 0.000 2.727 40 H HA 0.653 5.280 4.556 0.119 0.000 0.330 40 H C -1.258 174.047 175.328 -0.038 0.000 0.986 40 H CA -0.822 55.205 56.048 -0.036 0.000 1.251 40 H CB 1.298 31.041 29.762 -0.032 0.000 1.493 40 H HN 0.582 nan 8.280 nan 0.000 0.515 41 I N 6.122 126.853 120.570 0.268 0.000 2.355 41 I HA 0.208 4.449 4.170 0.119 0.000 0.288 41 I C -0.283 175.918 176.117 0.141 0.000 0.999 41 I CA -0.694 60.675 61.300 0.114 0.000 1.163 41 I CB 1.486 39.518 38.000 0.053 0.000 1.316 41 I HN 0.457 nan 8.210 nan 0.000 0.454 42 K N 5.627 126.040 120.400 0.021 0.000 2.107 42 K HA 0.246 4.637 4.320 0.119 0.000 0.251 42 K C 0.001 176.621 176.600 0.033 0.000 1.012 42 K CA -0.895 55.403 56.287 0.019 0.000 0.920 42 K CB 0.785 33.237 32.500 -0.081 0.000 1.033 42 K HN 0.527 nan 8.250 nan 0.000 0.478 43 K N -0.084 120.340 120.400 0.040 0.000 2.586 43 K HA -0.108 4.284 4.320 0.119 0.000 0.280 43 K C 0.676 177.296 176.600 0.034 0.000 0.972 43 K CA 0.836 57.145 56.287 0.036 0.000 1.040 43 K CB -0.145 32.375 32.500 0.032 0.000 0.870 43 K HN 0.796 nan 8.250 nan 0.000 0.497 44 G N 1.544 110.371 108.800 0.045 0.000 2.179 44 G HA2 -0.295 3.736 3.960 0.119 0.000 0.260 44 G HA3 -0.295 3.736 3.960 0.119 0.000 0.260 44 G C -0.027 174.917 174.900 0.074 0.000 0.977 44 G CA 0.338 45.470 45.100 0.053 0.000 0.641 44 G HN 0.704 nan 8.290 nan 0.000 0.533 45 S N -0.175 115.569 115.700 0.075 0.000 2.580 45 S HA 0.602 5.144 4.470 0.119 0.000 0.274 45 S C -0.379 174.313 174.600 0.154 0.000 1.329 45 S CA -0.140 58.120 58.200 0.099 0.000 1.036 45 S CB 1.086 64.327 63.200 0.068 0.000 0.919 45 S HN 0.712 nan 8.310 nan 0.000 0.515 46 F N 3.894 123.850 119.950 0.010 0.000 2.482 46 F HA 0.604 5.201 4.527 0.118 0.000 0.331 46 F C -1.123 174.685 175.800 0.013 0.000 1.115 46 F CA -0.947 57.061 58.000 0.013 0.000 0.955 46 F CB 0.664 39.612 39.000 -0.086 0.000 1.136 46 F HN 0.270 nan 8.300 nan 0.000 0.452 47 I N 5.586 125.858 120.570 -0.497 0.000 2.418 47 I HA 0.309 4.550 4.170 0.119 0.000 0.287 47 I C 0.649 176.511 176.117 -0.425 0.000 1.008 47 I CA -0.662 60.486 61.300 -0.255 0.000 1.104 47 I CB 0.837 38.743 38.000 -0.156 0.000 1.264 47 I HN 0.747 nan 8.210 nan 0.000 0.438 48 G N 4.466 113.232 108.800 -0.056 0.000 2.432 48 G HA2 0.335 4.367 3.960 0.119 0.000 0.239 48 G HA3 0.335 4.367 3.960 0.119 0.000 0.239 48 G C 0.467 175.391 174.900 0.040 0.000 1.291 48 G CA -0.237 44.932 45.100 0.115 0.000 0.863 48 G HN 0.879 nan 8.290 nan 0.000 0.560 49 A N 2.371 125.252 122.820 0.102 0.000 2.598 49 A HA 0.244 4.635 4.320 0.119 0.000 0.239 49 A C 1.476 179.113 177.584 0.089 0.000 1.032 49 A CA 0.799 52.902 52.037 0.110 0.000 0.760 49 A CB -0.230 18.890 19.000 0.200 0.000 0.946 49 A HN 1.154 nan 8.150 nan 0.000 0.512 50 R N 0.470 121.007 120.500 0.062 0.000 3.875 50 R HA -0.145 4.267 4.340 0.119 0.000 0.321 50 R C 0.206 176.520 176.300 0.023 0.000 1.196 50 R CA 0.791 56.916 56.100 0.042 0.000 0.868 50 R CB -2.372 27.961 30.300 0.055 0.000 1.333 50 R HN 0.720 nan 8.270 nan 0.000 0.522 51 S N 0.231 115.938 115.700 0.011 0.000 2.614 51 S HA 0.529 5.071 4.470 0.119 0.000 0.265 51 S C 0.574 175.156 174.600 -0.031 0.000 1.303 51 S CA -0.174 58.027 58.200 0.001 0.000 1.000 51 S CB 1.161 64.361 63.200 -0.001 0.000 0.935 51 S HN 0.219 nan 8.310 nan 0.000 0.551 52 I N 2.168 122.710 120.570 -0.046 0.000 2.468 52 I HA 0.349 4.591 4.170 0.119 0.000 0.285 52 I C -1.132 174.918 176.117 -0.111 0.000 1.039 52 I CA -0.285 60.955 61.300 -0.099 0.000 1.074 52 I CB 1.136 39.060 38.000 -0.126 0.000 1.228 52 I HN 0.267 nan 8.210 nan 0.000 0.436 53 L N 5.248 126.398 121.223 -0.122 0.000 2.329 53 L HA 0.695 5.106 4.340 0.119 0.000 0.279 53 L C 0.903 177.679 176.870 -0.156 0.000 1.014 53 L CA -0.627 54.148 54.840 -0.108 0.000 0.814 53 L CB 1.726 43.745 42.059 -0.068 0.000 1.257 53 L HN 0.904 nan 8.230 nan 0.000 0.424 54 G N 1.320 110.032 108.800 -0.147 0.000 2.165 54 G HA2 -0.242 3.790 3.960 0.119 0.000 0.226 54 G HA3 -0.242 3.790 3.960 0.119 0.000 0.226 54 G C 0.023 174.729 174.900 -0.323 0.000 1.035 54 G CA 0.017 45.018 45.100 -0.164 0.000 0.744 54 G HN 0.744 nan 8.290 nan 0.000 0.501 55 E N 0.102 120.053 120.200 -0.414 0.000 2.481 55 E HA 0.249 4.671 4.350 0.119 0.000 0.263 55 E C 0.485 176.657 176.600 -0.712 0.000 0.992 55 E CA -0.211 55.770 56.400 -0.697 0.000 0.938 55 E CB 0.035 29.253 29.700 -0.804 0.000 0.933 55 E HN 0.340 nan 8.360 nan 0.000 0.453 56 Y N 3.340 123.325 120.300 -0.524 0.000 2.717 56 Y HA 0.074 4.695 4.550 0.119 0.000 0.330 56 Y C 0.399 176.184 175.900 -0.191 0.000 1.217 56 Y CA 0.025 57.877 58.100 -0.413 0.000 1.506 56 Y CB -0.047 38.049 38.460 -0.607 0.000 1.268 56 Y HN 0.415 nan 8.280 nan 0.000 0.561 57 L N 2.854 124.142 121.223 0.108 0.000 2.456 57 L HA 0.125 4.537 4.340 0.119 0.000 0.257 57 L C 1.425 178.462 176.870 0.280 0.000 1.162 57 L CA -0.001 54.928 54.840 0.148 0.000 0.808 57 L CB 0.809 42.737 42.059 -0.219 0.000 1.136 57 L HN 0.644 nan 8.230 nan 0.000 0.466 58 V N -1.213 118.870 119.914 0.283 0.000 2.453 58 V HA -0.243 3.949 4.120 0.119 0.000 0.252 58 V C 1.758 178.034 176.094 0.303 0.000 1.068 58 V CA 1.630 64.140 62.300 0.351 0.000 1.070 58 V CB -1.173 30.755 31.823 0.174 0.000 0.664 58 V HN 0.980 nan 8.190 nan 0.000 0.461 59 D N 0.302 120.813 120.400 0.186 0.000 2.265 59 D HA -0.274 4.438 4.640 0.119 0.000 0.208 59 D C 1.880 178.243 176.300 0.103 0.000 0.977 59 D CA 1.416 55.504 54.000 0.146 0.000 0.871 59 D CB -0.729 40.170 40.800 0.164 0.000 0.925 59 D HN 0.514 nan 8.370 nan 0.000 0.485 60 F N 1.189 121.088 119.950 -0.086 0.000 2.126 60 F HA -0.195 4.404 4.527 0.119 0.000 0.299 60 F C 1.696 177.277 175.800 -0.365 0.000 1.096 60 F CA 1.161 58.958 58.000 -0.338 0.000 1.255 60 F CB -0.601 37.952 39.000 -0.745 0.000 0.997 60 F HN -0.133 nan 8.300 nan 0.000 0.479 61 Y N 0.572 120.762 120.300 -0.184 0.000 2.333 61 Y HA -0.195 4.427 4.550 0.120 0.000 0.290 61 Y C 2.212 177.965 175.900 -0.245 0.000 1.144 61 Y CA 1.524 59.471 58.100 -0.256 0.000 1.228 61 Y CB -1.473 36.967 38.460 -0.034 0.000 0.985 61 Y HN 0.209 nan 8.280 nan 0.000 0.542 62 N N 0.225 118.891 118.700 -0.056 0.000 2.021 62 N HA -0.206 4.605 4.740 0.119 0.000 0.198 62 N C 0.682 176.112 175.510 -0.133 0.000 1.041 62 N CA 1.630 54.642 53.050 -0.062 0.000 0.862 62 N CB -0.223 38.235 38.487 -0.049 0.000 1.048 62 N HN 0.502 nan 8.380 nan 0.000 0.427 63 D N -1.424 118.839 120.400 -0.229 0.000 2.556 63 D HA 0.158 4.870 4.640 0.119 0.000 0.237 63 D C -0.445 175.618 176.300 -0.394 0.000 1.296 63 D CA -0.308 53.547 54.000 -0.241 0.000 0.807 63 D CB -0.016 40.688 40.800 -0.160 0.000 1.084 63 D HN 0.001 nan 8.370 nan 0.000 0.510 64 R N -0.128 119.903 120.500 -0.781 0.000 3.422 64 R HA -0.128 4.283 4.340 0.119 0.000 0.267 64 R C -0.869 175.010 176.300 -0.702 0.000 1.074 64 R CA 0.493 55.798 56.100 -1.324 0.000 0.718 64 R CB -1.528 28.310 30.300 -0.769 0.000 1.157 64 R HN 0.266 nan 8.270 nan 0.000 0.440 65 I N 0.634 120.917 120.570 -0.477 0.000 2.410 65 I HA 0.168 4.409 4.170 0.119 0.000 0.286 65 I C 0.247 176.411 176.117 0.078 0.000 1.009 65 I CA -1.600 59.642 61.300 -0.096 0.000 1.111 65 I CB 1.426 39.383 38.000 -0.072 0.000 1.262 65 I HN 0.047 nan 8.210 nan 0.000 0.443 66 N N 5.192 124.063 118.700 0.286 0.000 2.475 66 N HA 0.112 4.924 4.740 0.119 0.000 0.267 66 N C -0.241 175.377 175.510 0.180 0.000 1.169 66 N CA 0.171 53.417 53.050 0.327 0.000 0.947 66 N CB 0.613 39.245 38.487 0.242 0.000 1.061 66 N HN 0.279 nan 8.380 nan 0.000 0.466 67 K N 1.422 121.941 120.400 0.200 0.000 2.109 67 K HA 0.275 4.667 4.320 0.119 0.000 0.243 67 K C -0.114 176.470 176.600 -0.027 0.000 1.006 67 K CA -0.497 55.828 56.287 0.064 0.000 0.917 67 K CB 0.550 33.075 32.500 0.042 0.000 1.081 67 K HN 0.344 nan 8.250 nan 0.000 0.468 68 K N 2.291 122.562 120.400 -0.215 0.000 2.336 68 K HA 0.031 4.422 4.320 0.119 0.000 0.290 68 K C -0.896 175.427 176.600 -0.462 0.000 1.067 68 K CA 0.137 56.288 56.287 -0.226 0.000 0.962 68 K CB 0.023 32.438 32.500 -0.141 0.000 1.008 68 K HN 0.542 nan 8.250 nan 0.000 0.467 69 H N 5.128 124.215 119.070 0.028 0.000 2.607 69 H HA 0.204 4.833 4.556 0.121 0.000 0.248 69 H C -2.528 172.808 175.328 0.013 0.000 1.355 69 H CA -2.128 53.937 56.048 0.028 0.000 1.524 69 H CB 1.020 30.809 29.762 0.045 0.000 1.563 69 H HN 0.483 nan 8.280 nan 0.000 0.509 70 P HA -0.069 nan 4.420 nan 0.000 0.264 70 P C -0.111 177.216 177.300 0.046 0.000 1.183 70 P CA -0.127 63.005 63.100 0.054 0.000 0.763 70 P CB 0.789 32.511 31.700 0.036 0.000 0.807 71 L N 5.221 126.461 121.223 0.029 0.000 2.341 71 L HA 0.581 4.992 4.340 0.119 0.000 0.278 71 L C -1.100 175.768 176.870 -0.003 0.000 1.005 71 L CA -0.427 54.413 54.840 0.001 0.000 0.818 71 L CB 0.992 43.045 42.059 -0.011 0.000 1.259 71 L HN 0.239 nan 8.230 nan 0.000 0.418 72 I N 5.988 126.528 120.570 -0.051 0.000 2.498 72 I HA 0.472 4.713 4.170 0.119 0.000 0.290 72 I C -0.842 175.186 176.117 -0.149 0.000 1.032 72 I CA -0.456 60.783 61.300 -0.101 0.000 1.073 72 I CB 1.997 39.907 38.000 -0.151 0.000 1.251 72 I HN 0.487 nan 8.210 nan 0.000 0.426 73 I N 4.258 124.738 120.570 -0.150 0.000 2.436 73 I HA 0.437 4.679 4.170 0.119 0.000 0.289 73 I C 0.818 176.843 176.117 -0.152 0.000 1.010 73 I CA -0.374 60.834 61.300 -0.153 0.000 1.098 73 I CB 1.994 39.944 38.000 -0.083 0.000 1.266 73 I HN 0.670 nan 8.210 nan 0.000 0.434 74 G N 4.406 113.113 108.800 -0.154 0.000 2.716 74 G HA2 0.156 4.188 3.960 0.119 0.000 0.251 74 G HA3 0.156 4.188 3.960 0.119 0.000 0.251 74 G C -0.126 174.736 174.900 -0.064 0.000 1.224 74 G CA -0.417 44.610 45.100 -0.123 0.000 0.891 74 G HN 0.657 nan 8.290 nan 0.000 0.561 75 E N -0.363 119.807 120.200 -0.051 0.000 2.408 75 E HA 0.049 4.471 4.350 0.119 0.000 0.259 75 E C 0.121 176.720 176.600 -0.002 0.000 1.110 75 E CA 0.278 56.667 56.400 -0.018 0.000 0.929 75 E CB 0.300 29.991 29.700 -0.015 0.000 0.971 75 E HN 0.534 nan 8.360 nan 0.000 0.438 76 N N -0.606 118.103 118.700 0.015 0.000 2.721 76 N HA -0.233 4.578 4.740 0.119 0.000 0.249 76 N C -0.892 174.634 175.510 0.026 0.000 1.072 76 N CA 0.461 53.522 53.050 0.018 0.000 0.710 76 N CB -1.136 37.350 38.487 -0.002 0.000 0.993 76 N HN 0.545 nan 8.380 nan 0.000 0.547 77 A N 0.089 122.945 122.820 0.059 0.000 2.386 77 A HA 0.523 4.914 4.320 0.119 0.000 0.248 77 A C 0.430 178.057 177.584 0.072 0.000 1.082 77 A CA -0.092 52.002 52.037 0.095 0.000 0.789 77 A CB 0.513 19.608 19.000 0.159 0.000 1.025 77 A HN 0.405 nan 8.150 nan 0.000 0.490 78 L N 3.128 124.351 121.223 -0.000 0.000 2.462 78 L HA 0.510 4.922 4.340 0.119 0.000 0.255 78 L C -1.343 175.480 176.870 -0.077 0.000 1.076 78 L CA -0.252 54.561 54.840 -0.044 0.000 0.920 78 L CB 0.142 42.105 42.059 -0.161 0.000 1.214 78 L HN 0.660 nan 8.230 nan 0.000 0.472 79 I N 3.693 124.311 120.570 0.080 0.000 2.336 79 I HA 0.384 4.626 4.170 0.119 0.000 0.292 79 I C 0.441 176.598 176.117 0.066 0.000 0.991 79 I CA -0.469 60.836 61.300 0.009 0.000 1.227 79 I CB 1.425 39.480 38.000 0.092 0.000 1.366 79 I HN 0.572 nan 8.210 nan 0.000 0.466 80 R N 2.534 122.973 120.500 -0.101 0.000 2.571 80 R HA 0.314 4.726 4.340 0.119 0.000 0.259 80 R C 0.275 176.561 176.300 -0.023 0.000 1.226 80 R CA -0.542 55.474 56.100 -0.140 0.000 1.157 80 R CB 0.361 30.321 30.300 -0.567 0.000 1.220 80 R HN 0.663 nan 8.270 nan 0.000 0.605 81 T N -0.681 113.908 114.554 0.057 0.000 2.937 81 T HA 0.002 4.424 4.350 0.119 0.000 0.316 81 T C 0.007 174.785 174.700 0.131 0.000 1.079 81 T CA -0.287 61.918 62.100 0.175 0.000 1.131 81 T CB 0.273 69.317 68.868 0.292 0.000 1.000 81 T HN 0.658 nan 8.240 nan 0.000 0.549 82 E N 0.317 120.575 120.200 0.098 0.000 2.328 82 E HA -0.229 4.193 4.350 0.119 0.000 0.233 82 E C -0.209 176.425 176.600 0.057 0.000 1.219 82 E CA 0.495 56.938 56.400 0.071 0.000 0.717 82 E CB -1.877 27.872 29.700 0.082 0.000 1.210 82 E HN 0.726 nan 8.360 nan 0.000 0.381 83 N N -0.046 118.680 118.700 0.043 0.000 2.509 83 N HA 0.368 5.180 4.740 0.119 0.000 0.287 83 N C -0.718 174.815 175.510 0.040 0.000 1.121 83 N CA -0.433 52.643 53.050 0.043 0.000 0.977 83 N CB 1.441 39.954 38.487 0.043 0.000 1.167 83 N HN -0.137 nan 8.380 nan 0.000 0.476 84 V N 3.758 123.707 119.914 0.058 0.000 2.409 84 V HA 0.467 4.658 4.120 0.119 0.000 0.291 84 V C -0.240 175.920 176.094 0.110 0.000 1.020 84 V CA -0.485 61.848 62.300 0.056 0.000 0.848 84 V CB 1.155 33.027 31.823 0.080 0.000 0.990 84 V HN 0.512 nan 8.190 nan 0.000 0.430 85 I N 5.035 125.647 120.570 0.071 0.000 2.478 85 I HA 0.444 4.686 4.170 0.119 0.000 0.287 85 I C -0.647 175.532 176.117 0.104 0.000 1.042 85 I CA -0.610 60.759 61.300 0.115 0.000 1.067 85 I CB 1.755 39.783 38.000 0.047 0.000 1.233 85 I HN 0.460 nan 8.210 nan 0.000 0.431 86 Y N 3.310 123.576 120.300 -0.056 0.000 2.296 86 Y HA 0.364 4.986 4.550 0.120 0.000 0.343 86 Y C 1.457 177.319 175.900 -0.062 0.000 1.292 86 Y CA -0.215 57.849 58.100 -0.061 0.000 1.490 86 Y CB 0.790 39.219 38.460 -0.051 0.000 1.359 86 Y HN 0.620 nan 8.280 nan 0.000 0.599 87 G N -0.392 108.467 108.800 0.098 0.000 2.588 87 G HA2 0.218 4.250 3.960 0.119 0.000 0.281 87 G HA3 0.218 4.250 3.960 0.119 0.000 0.281 87 G C -0.623 174.325 174.900 0.081 0.000 1.236 87 G CA -0.282 44.865 45.100 0.078 0.000 0.969 87 G HN 0.821 nan 8.290 nan 0.000 0.504 88 D N -1.471 118.984 120.400 0.092 0.000 2.870 88 D HA -0.123 4.588 4.640 0.119 0.000 0.228 88 D C 0.292 176.591 176.300 -0.002 0.000 1.147 88 D CA 1.630 55.670 54.000 0.067 0.000 0.757 88 D CB -1.317 39.538 40.800 0.091 0.000 1.091 88 D HN 0.394 nan 8.370 nan 0.000 0.429 89 T N -0.186 114.358 114.554 -0.018 0.000 2.900 89 T HA 0.764 5.185 4.350 0.119 0.000 0.295 89 T C 0.085 174.730 174.700 -0.091 0.000 1.044 89 T CA -0.488 61.572 62.100 -0.066 0.000 0.995 89 T CB 1.917 70.744 68.868 -0.068 0.000 1.072 89 T HN -0.008 nan 8.240 nan 0.000 0.473 90 I N 2.784 123.276 120.570 -0.130 0.000 2.466 90 I HA 0.548 4.789 4.170 0.119 0.000 0.289 90 I C -0.925 175.048 176.117 -0.241 0.000 1.026 90 I CA -0.644 60.561 61.300 -0.158 0.000 1.078 90 I CB 1.864 39.791 38.000 -0.121 0.000 1.249 90 I HN 0.435 nan 8.210 nan 0.000 0.429 91 I N 4.314 124.709 120.570 -0.293 0.000 2.509 91 I HA 0.506 4.748 4.170 0.119 0.000 0.293 91 I C 0.763 176.681 176.117 -0.331 0.000 1.020 91 I CA -0.375 60.661 61.300 -0.439 0.000 1.088 91 I CB 2.053 39.644 38.000 -0.681 0.000 1.267 91 I HN 0.669 nan 8.210 nan 0.000 0.430 92 G N 3.887 112.504 108.800 -0.305 0.000 2.489 92 G HA2 0.189 4.220 3.960 0.119 0.000 0.271 92 G HA3 0.189 4.220 3.960 0.119 0.000 0.271 92 G C -0.444 174.366 174.900 -0.150 0.000 1.427 92 G CA -0.374 44.606 45.100 -0.200 0.000 1.057 92 G HN 0.522 nan 8.290 nan 0.000 0.532 93 D N -0.737 119.597 120.400 -0.110 0.000 2.354 93 D HA 0.141 4.852 4.640 0.119 0.000 0.247 93 D C 0.356 176.618 176.300 -0.063 0.000 1.138 93 D CA 0.058 54.015 54.000 -0.072 0.000 0.958 93 D CB 0.420 41.183 40.800 -0.061 0.000 1.144 93 D HN 0.514 nan 8.370 nan 0.000 0.458 94 N N -0.654 118.025 118.700 -0.035 0.000 2.727 94 N HA -0.257 4.554 4.740 0.119 0.000 0.249 94 N C -0.580 174.915 175.510 -0.024 0.000 1.048 94 N CA -0.037 52.982 53.050 -0.052 0.000 0.714 94 N CB -1.202 37.215 38.487 -0.116 0.000 0.959 94 N HN 0.273 nan 8.380 nan 0.000 0.544 95 F N 1.784 121.641 119.950 -0.155 0.000 2.382 95 F HA 0.407 5.004 4.527 0.117 0.000 0.331 95 F C 0.480 176.194 175.800 -0.143 0.000 1.121 95 F CA -0.318 57.582 58.000 -0.166 0.000 1.183 95 F CB 0.992 39.908 39.000 -0.140 0.000 1.207 95 F HN 0.162 nan 8.300 nan 0.000 0.555 96 Q N 3.145 122.497 119.800 -0.747 0.000 2.345 96 Q HA 0.558 4.970 4.340 0.119 0.000 0.275 96 Q C -1.703 173.777 176.000 -0.867 0.000 1.063 96 Q CA -0.684 54.740 55.803 -0.633 0.000 0.819 96 Q CB 2.153 30.663 28.738 -0.380 0.000 1.356 96 Q HN 0.866 nan 8.270 nan 0.000 0.418 97 T N -0.453 113.716 114.554 -0.641 0.000 2.883 97 T HA 0.824 5.245 4.350 0.119 0.000 0.296 97 T C 0.221 174.695 174.700 -0.376 0.000 1.117 97 T CA -0.322 61.464 62.100 -0.524 0.000 1.006 97 T CB 1.484 70.087 68.868 -0.440 0.000 1.191 97 T HN 0.655 nan 8.240 nan 0.000 0.508 98 G N -0.473 108.142 108.800 -0.308 0.000 2.543 98 G HA2 0.490 4.522 3.960 0.119 0.000 0.267 98 G HA3 0.490 4.522 3.960 0.119 0.000 0.267 98 G C -0.508 174.198 174.900 -0.323 0.000 1.406 98 G CA -0.728 44.196 45.100 -0.292 0.000 1.048 98 G HN 0.855 nan 8.290 nan 0.000 0.548 99 H N -0.095 118.950 119.070 -0.041 0.000 2.511 99 H HA 0.214 4.839 4.556 0.116 0.000 0.346 99 H C 0.021 175.350 175.328 0.001 0.000 1.128 99 H CA 0.083 56.125 56.048 -0.010 0.000 1.342 99 H CB 1.016 30.779 29.762 0.002 0.000 1.470 99 H HN 0.509 nan 8.280 nan 0.000 0.546 100 K N 0.434 120.906 120.400 0.120 0.000 3.148 100 K HA -0.143 4.248 4.320 0.119 0.000 0.267 100 K C -0.608 176.027 176.600 0.058 0.000 0.996 100 K CA -0.038 56.300 56.287 0.086 0.000 0.737 100 K CB -1.311 31.245 32.500 0.094 0.000 1.308 100 K HN 0.189 nan 8.250 nan 0.000 0.470 101 V N 0.695 120.630 119.914 0.036 0.000 2.743 101 V HA 0.279 4.471 4.120 0.119 0.000 0.301 101 V C 0.731 176.858 176.094 0.055 0.000 1.057 101 V CA -0.186 62.131 62.300 0.029 0.000 1.006 101 V CB 1.984 33.806 31.823 -0.001 0.000 1.024 101 V HN 0.290 nan 8.190 nan 0.000 0.473 102 T N 5.154 119.742 114.554 0.058 0.000 2.848 102 T HA 0.677 5.099 4.350 0.119 0.000 0.285 102 T C -0.601 174.128 174.700 0.048 0.000 0.995 102 T CA -0.164 61.984 62.100 0.081 0.000 0.970 102 T CB 1.026 69.949 68.868 0.092 0.000 0.976 102 T HN 0.390 nan 8.240 nan 0.000 0.441 103 I N 2.791 123.404 120.570 0.070 0.000 2.468 103 I HA 0.426 4.667 4.170 0.119 0.000 0.285 103 I C 0.482 176.578 176.117 -0.034 0.000 1.039 103 I CA -0.866 60.433 61.300 -0.000 0.000 1.074 103 I CB 1.952 39.961 38.000 0.015 0.000 1.228 103 I HN 0.340 nan 8.210 nan 0.000 0.436 104 R N 3.747 124.113 120.500 -0.222 0.000 2.571 104 R HA 0.233 4.644 4.340 0.119 0.000 0.259 104 R C 0.258 176.414 176.300 -0.240 0.000 1.226 104 R CA -0.630 55.169 56.100 -0.502 0.000 1.157 104 R CB 0.589 30.559 30.300 -0.549 0.000 1.220 104 R HN 0.588 nan 8.270 nan 0.000 0.605 105 E N 1.169 121.226 120.200 -0.238 0.000 2.345 105 E HA -0.056 4.366 4.350 0.119 0.000 0.259 105 E C -0.523 175.962 176.600 -0.192 0.000 1.117 105 E CA -0.407 55.931 56.400 -0.104 0.000 0.913 105 E CB 0.341 30.008 29.700 -0.054 0.000 1.057 105 E HN 0.501 nan 8.360 nan 0.000 0.432 106 N N 0.038 118.632 118.700 -0.176 0.000 2.725 106 N HA -0.129 4.683 4.740 0.119 0.000 0.251 106 N C -1.103 174.271 175.510 -0.226 0.000 1.031 106 N CA 1.266 54.169 53.050 -0.246 0.000 0.720 106 N CB -1.311 36.809 38.487 -0.611 0.000 0.930 106 N HN 0.522 nan 8.380 nan 0.000 0.543 107 T N 0.269 114.734 114.554 -0.148 0.000 2.908 107 T HA 0.517 4.939 4.350 0.119 0.000 0.290 107 T C 0.114 174.739 174.700 -0.126 0.000 1.034 107 T CA -0.532 61.491 62.100 -0.128 0.000 1.010 107 T CB 2.600 71.380 68.868 -0.146 0.000 1.068 107 T HN 0.097 nan 8.240 nan 0.000 0.481 108 K N 2.407 122.730 120.400 -0.129 0.000 2.426 108 K HA 0.697 5.088 4.320 0.119 0.000 0.254 108 K C -1.592 174.829 176.600 -0.299 0.000 0.936 108 K CA -0.472 55.712 56.287 -0.172 0.000 0.801 108 K CB 0.720 33.173 32.500 -0.078 0.000 1.139 108 K HN 0.490 nan 8.250 nan 0.000 0.424 109 I N 3.317 123.691 120.570 -0.328 0.000 2.509 109 I HA 0.460 4.701 4.170 0.119 0.000 0.293 109 I C 0.782 176.685 176.117 -0.356 0.000 1.020 109 I CA -0.791 60.282 61.300 -0.378 0.000 1.088 109 I CB 2.250 39.997 38.000 -0.422 0.000 1.267 109 I HN 0.792 nan 8.210 nan 0.000 0.430 110 G N 4.752 113.344 108.800 -0.346 0.000 2.624 110 G HA2 0.218 4.250 3.960 0.119 0.000 0.217 110 G HA3 0.218 4.250 3.960 0.119 0.000 0.217 110 G C -0.161 174.602 174.900 -0.229 0.000 1.506 110 G CA -0.459 44.481 45.100 -0.267 0.000 1.072 110 G HN 0.575 nan 8.290 nan 0.000 0.568 111 N N 0.821 119.398 118.700 -0.206 0.000 2.492 111 N HA 0.193 5.005 4.740 0.119 0.000 0.289 111 N C -0.138 175.143 175.510 -0.383 0.000 1.133 111 N CA -0.453 52.462 53.050 -0.224 0.000 0.961 111 N CB 1.012 39.399 38.487 -0.167 0.000 1.186 111 N HN 0.548 nan 8.380 nan 0.000 0.493 112 N N -0.890 117.573 118.700 -0.394 0.000 2.735 112 N HA -0.153 4.659 4.740 0.119 0.000 0.248 112 N C -1.006 174.221 175.510 -0.473 0.000 1.083 112 N CA 0.363 53.052 53.050 -0.601 0.000 0.703 112 N CB -0.944 36.664 38.487 -1.463 0.000 1.005 112 N HN 0.216 nan 8.380 nan 0.000 0.550 113 V N 0.605 120.388 119.914 -0.218 0.000 2.617 113 V HA 0.328 4.520 4.120 0.119 0.000 0.298 113 V C 0.588 176.580 176.094 -0.170 0.000 1.048 113 V CA -0.203 62.004 62.300 -0.155 0.000 0.964 113 V CB 2.180 33.987 31.823 -0.027 0.000 1.004 113 V HN 0.034 nan 8.190 nan 0.000 0.466 114 K N 4.390 124.636 120.400 -0.256 0.000 2.345 114 K HA 0.700 5.092 4.320 0.119 0.000 0.255 114 K C -1.334 175.087 176.600 -0.300 0.000 0.934 114 K CA -0.489 55.596 56.287 -0.338 0.000 0.801 114 K CB 2.202 34.517 32.500 -0.308 0.000 1.137 114 K HN 0.504 nan 8.250 nan 0.000 0.424 115 I N 2.225 122.583 120.570 -0.353 0.000 2.468 115 I HA 0.227 4.469 4.170 0.119 0.000 0.284 115 I C 0.515 176.492 176.117 -0.234 0.000 1.038 115 I CA -0.812 60.352 61.300 -0.226 0.000 1.083 115 I CB 1.862 39.802 38.000 -0.100 0.000 1.223 115 I HN 0.692 nan 8.210 nan 0.000 0.443 116 G N 3.674 112.359 108.800 -0.191 0.000 2.636 116 G HA2 0.184 4.216 3.960 0.119 0.000 0.246 116 G HA3 0.184 4.216 3.960 0.119 0.000 0.246 116 G C 0.132 174.980 174.900 -0.087 0.000 1.216 116 G CA -0.148 44.844 45.100 -0.180 0.000 0.854 116 G HN 0.517 nan 8.290 nan 0.000 0.572 117 T N 1.363 115.884 114.554 -0.054 0.000 2.891 117 T HA 0.041 4.463 4.350 0.119 0.000 0.296 117 T C 1.525 176.252 174.700 0.045 0.000 1.025 117 T CA 1.023 63.137 62.100 0.024 0.000 1.149 117 T CB -0.084 68.835 68.868 0.085 0.000 1.007 117 T HN 0.686 nan 8.240 nan 0.000 0.528 118 L N 1.198 122.449 121.223 0.046 0.000 5.174 118 L HA -0.232 4.180 4.340 0.119 0.000 0.420 118 L C 1.131 178.019 176.870 0.030 0.000 0.973 118 L CA 0.250 55.115 54.840 0.042 0.000 1.381 118 L CB -1.986 40.096 42.059 0.040 0.000 1.819 118 L HN 0.594 nan 8.230 nan 0.000 0.645 119 S N 0.469 116.180 115.700 0.017 0.000 2.558 119 S HA 0.171 4.713 4.470 0.119 0.000 0.287 119 S C 0.296 174.906 174.600 0.016 0.000 1.321 119 S CA 0.252 58.459 58.200 0.011 0.000 1.048 119 S CB 0.936 64.127 63.200 -0.016 0.000 0.844 119 S HN 0.288 nan 8.310 nan 0.000 0.512 120 D N 1.646 122.054 120.400 0.012 0.000 2.542 120 D HA 0.294 5.005 4.640 0.119 0.000 0.252 120 D C -1.234 174.975 176.300 -0.151 0.000 1.222 120 D CA -0.498 53.507 54.000 0.008 0.000 0.895 120 D CB 0.447 41.346 40.800 0.165 0.000 1.207 120 D HN 0.111 nan 8.370 nan 0.000 0.558 121 I N 3.879 124.360 120.570 -0.147 0.000 2.330 121 I HA 0.215 4.457 4.170 0.119 0.000 0.289 121 I C 0.992 176.971 176.117 -0.230 0.000 1.001 121 I CA -0.658 60.511 61.300 -0.219 0.000 1.193 121 I CB 1.001 38.917 38.000 -0.139 0.000 1.345 121 I HN 0.337 nan 8.210 nan 0.000 0.461 122 Q N 4.385 123.991 119.800 -0.324 0.000 2.370 122 Q HA 0.169 4.581 4.340 0.119 0.000 0.186 122 Q C -0.059 175.807 176.000 -0.225 0.000 1.093 122 Q CA -0.264 55.387 55.803 -0.253 0.000 1.142 122 Q CB 0.455 29.015 28.738 -0.296 0.000 1.175 122 Q HN 0.703 nan 8.270 nan 0.000 0.625 123 H N -2.203 116.775 119.070 -0.153 0.000 2.509 123 H HA 0.259 4.887 4.556 0.120 0.000 0.359 123 H C -0.320 174.974 175.328 -0.057 0.000 1.253 123 H CA -0.461 55.479 56.048 -0.180 0.000 1.373 123 H CB 0.364 30.031 29.762 -0.158 0.000 1.555 123 H HN 0.544 nan 8.280 nan 0.000 0.586 124 H N -1.637 117.428 119.070 -0.008 0.000 2.770 124 H HA -0.138 4.489 4.556 0.118 0.000 0.309 124 H C -0.932 174.342 175.328 -0.089 0.000 1.206 124 H CA 0.732 56.759 56.048 -0.035 0.000 1.147 124 H CB -1.997 27.772 29.762 0.013 0.000 1.422 124 H HN 0.359 nan 8.280 nan 0.000 0.420 125 V N 0.595 120.485 119.914 -0.040 0.000 2.667 125 V HA 0.385 4.577 4.120 0.119 0.000 0.308 125 V C -0.081 176.021 176.094 0.013 0.000 1.048 125 V CA -0.819 61.455 62.300 -0.043 0.000 0.928 125 V CB 2.353 34.099 31.823 -0.129 0.000 1.004 125 V HN 0.324 nan 8.190 nan 0.000 0.444 126 Y N 4.629 124.879 120.300 -0.084 0.000 2.331 126 Y HA 0.743 5.364 4.550 0.118 0.000 0.334 126 Y C -0.763 175.083 175.900 -0.090 0.000 0.960 126 Y CA -0.704 57.349 58.100 -0.078 0.000 1.130 126 Y CB 1.387 39.813 38.460 -0.056 0.000 1.164 126 Y HN 0.534 nan 8.280 nan 0.000 0.458 127 I N 6.526 126.695 120.570 -0.668 0.000 2.447 127 I HA 0.455 4.696 4.170 0.119 0.000 0.287 127 I C 0.657 176.318 176.117 -0.759 0.000 1.023 127 I CA -0.608 60.392 61.300 -0.500 0.000 1.083 127 I CB 1.770 39.590 38.000 -0.299 0.000 1.245 127 I HN 0.884 nan 8.210 nan 0.000 0.434 128 G N 5.388 113.874 108.800 -0.522 0.000 2.514 128 G HA2 0.171 4.203 3.960 0.119 0.000 0.245 128 G HA3 0.171 4.203 3.960 0.119 0.000 0.245 128 G C -0.051 174.672 174.900 -0.295 0.000 1.488 128 G CA -0.405 44.474 45.100 -0.368 0.000 1.063 128 G HN 0.552 nan 8.290 nan 0.000 0.557 129 N N -1.240 117.318 118.700 -0.235 0.000 2.492 129 N HA 0.258 5.069 4.740 0.119 0.000 0.289 129 N C -0.786 174.540 175.510 -0.307 0.000 1.133 129 N CA -0.386 52.520 53.050 -0.240 0.000 0.961 129 N CB 0.991 39.417 38.487 -0.103 0.000 1.186 129 N HN 0.452 nan 8.380 nan 0.000 0.493 130 Y N -1.759 118.315 120.300 -0.377 0.000 3.305 130 Y HA -0.227 4.395 4.550 0.118 0.000 0.212 130 Y C -0.199 175.452 175.900 -0.414 0.000 1.248 130 Y CA 0.007 57.870 58.100 -0.395 0.000 1.359 130 Y CB -1.596 36.584 38.460 -0.468 0.000 1.407 130 Y HN 0.160 nan 8.280 nan 0.000 0.572 131 V N 0.764 120.504 119.914 -0.290 0.000 2.539 131 V HA 0.295 4.487 4.120 0.119 0.000 0.292 131 V C 0.270 176.107 176.094 -0.429 0.000 1.045 131 V CA -0.758 61.350 62.300 -0.321 0.000 0.945 131 V CB 1.944 33.621 31.823 -0.244 0.000 0.993 131 V HN 0.336 nan 8.190 nan 0.000 0.464 132 N N 4.060 122.375 118.700 -0.642 0.000 2.479 132 N HA 0.580 5.391 4.740 0.119 0.000 0.261 132 N C -1.101 174.141 175.510 -0.447 0.000 0.979 132 N CA -0.308 52.323 53.050 -0.699 0.000 0.930 132 N CB 1.367 38.983 38.487 -1.452 0.000 1.172 132 N HN 0.557 nan 8.380 nan 0.000 0.499 133 I N 2.196 122.597 120.570 -0.283 0.000 2.382 133 I HA 0.222 4.463 4.170 0.119 0.000 0.286 133 I C 0.412 176.465 176.117 -0.107 0.000 1.002 133 I CA -0.652 60.548 61.300 -0.166 0.000 1.135 133 I CB 0.803 38.725 38.000 -0.129 0.000 1.288 133 I HN 0.559 nan 8.210 nan 0.000 0.448 134 H N 3.876 122.878 119.070 -0.114 0.000 2.309 134 H HA 0.348 4.972 4.556 0.113 0.000 0.280 134 H C 0.108 175.454 175.328 0.031 0.000 1.641 134 H CA -0.162 55.877 56.048 -0.015 0.000 1.505 134 H CB 1.121 30.924 29.762 0.068 0.000 1.731 134 H HN 0.388 nan 8.280 nan 0.000 0.748 135 S N 1.166 117.089 115.700 0.372 0.000 2.549 135 S HA -0.084 4.458 4.470 0.119 0.000 0.283 135 S C 0.496 175.233 174.600 0.228 0.000 1.320 135 S CA 0.116 58.474 58.200 0.263 0.000 1.058 135 S CB -0.130 63.283 63.200 0.356 0.000 0.882 135 S HN 0.676 nan 8.310 nan 0.000 0.498 136 N N 1.493 120.254 118.700 0.102 0.000 2.705 136 N HA -0.169 4.642 4.740 0.119 0.000 0.255 136 N C -0.804 174.698 175.510 -0.014 0.000 1.008 136 N CA 0.335 53.376 53.050 -0.015 0.000 0.742 136 N CB -1.256 37.110 38.487 -0.201 0.000 0.906 136 N HN 0.300 nan 8.380 nan 0.000 0.541 137 V N 1.585 121.529 119.914 0.051 0.000 2.567 137 V HA 0.456 4.647 4.120 0.119 0.000 0.289 137 V C 0.314 176.458 176.094 0.082 0.000 1.049 137 V CA -0.634 61.708 62.300 0.071 0.000 0.969 137 V CB 1.058 32.910 31.823 0.048 0.000 0.995 137 V HN 0.283 nan 8.190 nan 0.000 0.471 138 F N 5.226 125.164 119.950 -0.019 0.000 2.411 138 F HA 0.649 5.244 4.527 0.113 0.000 0.352 138 F C -0.313 175.476 175.800 -0.019 0.000 1.123 138 F CA -0.574 57.412 58.000 -0.024 0.000 1.044 138 F CB 1.360 40.345 39.000 -0.024 0.000 1.135 138 F HN 0.220 nan 8.300 nan 0.000 0.461 139 V N 6.760 126.166 119.914 -0.846 0.000 2.326 139 V HA 0.479 4.670 4.120 0.119 0.000 0.281 139 V C 0.655 176.229 176.094 -0.867 0.000 1.015 139 V CA -0.715 61.223 62.300 -0.604 0.000 0.823 139 V CB 0.789 32.417 31.823 -0.325 0.000 1.009 139 V HN 0.983 nan 8.190 nan 0.000 0.436 140 G N 3.837 112.259 108.800 -0.630 0.000 2.527 140 G HA2 0.357 4.389 3.960 0.119 0.000 0.248 140 G HA3 0.357 4.389 3.960 0.119 0.000 0.248 140 G C 0.236 174.981 174.900 -0.257 0.000 1.231 140 G CA -0.348 44.546 45.100 -0.343 0.000 0.838 140 G HN 0.788 nan 8.290 nan 0.000 0.570 141 E N 0.603 120.639 120.200 -0.274 0.000 2.459 141 E HA -0.047 4.374 4.350 0.119 0.000 0.264 141 E C 0.177 176.681 176.600 -0.159 0.000 1.055 141 E CA 0.409 56.600 56.400 -0.349 0.000 0.957 141 E CB 0.580 29.874 29.700 -0.677 0.000 0.952 141 E HN 0.721 nan 8.360 nan 0.000 0.448 142 K N -0.514 119.829 120.400 -0.095 0.000 3.587 142 K HA -0.123 4.268 4.320 0.119 0.000 0.294 142 K C -0.181 176.395 176.600 -0.040 0.000 1.279 142 K CA 1.111 57.373 56.287 -0.042 0.000 1.004 142 K CB -1.603 30.874 32.500 -0.039 0.000 1.276 142 K HN 0.545 nan 8.250 nan 0.000 0.459 143 S N 0.778 116.441 115.700 -0.062 0.000 2.560 143 S HA 0.264 4.806 4.470 0.119 0.000 0.284 143 S C 0.339 174.934 174.600 -0.008 0.000 1.327 143 S CA 0.030 58.200 58.200 -0.051 0.000 1.055 143 S CB 0.522 63.672 63.200 -0.083 0.000 0.868 143 S HN 0.190 nan 8.310 nan 0.000 0.506 144 I N 3.790 124.356 120.570 -0.007 0.000 2.411 144 I HA 0.391 4.633 4.170 0.119 0.000 0.284 144 I C -0.834 175.330 176.117 0.078 0.000 1.012 144 I CA -0.196 61.138 61.300 0.055 0.000 1.119 144 I CB 1.029 38.998 38.000 -0.053 0.000 1.261 144 I HN 0.445 nan 8.210 nan 0.000 0.448 145 I N 7.209 127.881 120.570 0.170 0.000 2.382 145 I HA 0.312 4.554 4.170 0.119 0.000 0.285 145 I C 0.060 176.265 176.117 0.145 0.000 1.007 145 I CA -0.810 60.544 61.300 0.090 0.000 1.142 145 I CB 0.948 38.947 38.000 -0.002 0.000 1.289 145 I HN 0.404 nan 8.210 nan 0.000 0.453 146 K N 3.546 124.019 120.400 0.122 0.000 2.155 146 K HA 0.297 4.688 4.320 0.119 0.000 0.237 146 K C -0.530 176.077 176.600 0.011 0.000 1.040 146 K CA -0.861 55.502 56.287 0.127 0.000 0.912 146 K CB 0.563 33.121 32.500 0.097 0.000 1.137 146 K HN 0.360 nan 8.250 nan 0.000 0.498 147 D N 0.124 120.497 120.400 -0.045 0.000 2.506 147 D HA -0.050 4.662 4.640 0.119 0.000 0.234 147 D C 0.195 176.371 176.300 -0.207 0.000 1.143 147 D CA 0.593 54.433 54.000 -0.267 0.000 0.871 147 D CB -0.188 40.416 40.800 -0.326 0.000 1.190 147 D HN 0.415 nan 8.370 nan 0.000 0.459 148 F N -1.662 118.293 119.950 0.009 0.000 2.953 148 F HA -0.259 4.339 4.527 0.118 0.000 0.292 148 F C 0.441 176.389 175.800 0.247 0.000 0.747 148 F CA 0.119 58.211 58.000 0.154 0.000 1.222 148 F CB -1.969 37.054 39.000 0.039 0.000 1.457 148 F HN 0.119 nan 8.300 nan 0.000 0.383 149 V N -0.583 119.427 119.914 0.160 0.000 2.775 149 V HA 0.216 4.408 4.120 0.119 0.000 0.299 149 V C 0.165 176.224 176.094 -0.058 0.000 1.062 149 V CA -0.134 62.279 62.300 0.190 0.000 1.063 149 V CB 1.117 32.995 31.823 0.092 0.000 0.994 149 V HN 0.245 nan 8.190 nan 0.000 0.483 150 W N 4.342 125.627 121.300 -0.024 0.000 2.532 150 W HA 0.689 5.415 4.660 0.111 0.000 0.321 150 W C -0.721 175.615 176.519 -0.304 0.000 1.037 150 W CA -0.399 56.764 57.345 -0.304 0.000 1.220 150 W CB 1.285 30.461 29.460 -0.474 0.000 1.361 150 W HN 0.257 nan 8.180 nan 0.000 0.468 151 L N 4.854 125.960 121.223 -0.194 0.000 2.345 151 L HA 0.440 4.851 4.340 0.119 0.000 0.274 151 L C -0.399 176.376 176.870 -0.159 0.000 0.999 151 L CA -0.828 53.963 54.840 -0.081 0.000 0.849 151 L CB 0.341 42.380 42.059 -0.034 0.000 1.220 151 L HN 0.241 nan 8.230 nan 0.000 0.422 152 F N 3.202 123.236 119.950 0.142 0.000 2.426 152 F HA 0.302 4.894 4.527 0.107 0.000 0.309 152 F C -1.602 174.266 175.800 0.114 0.000 1.246 152 F CA -1.819 56.238 58.000 0.095 0.000 1.229 152 F CB -0.203 38.795 39.000 -0.002 0.000 1.255 152 F HN 0.278 nan 8.300 nan 0.000 0.558 153 P HA -0.055 nan 4.420 nan 0.000 0.265 153 P C -0.571 176.956 177.300 0.378 0.000 1.187 153 P CA 0.698 63.991 63.100 0.321 0.000 0.766 153 P CB -0.012 31.821 31.700 0.223 0.000 0.820 154 H N -2.480 116.662 119.070 0.119 0.000 2.820 154 H HA -0.139 4.437 4.556 0.033 0.000 0.295 154 H C -0.182 175.208 175.328 0.105 0.000 1.187 154 H CA -0.374 55.735 56.048 0.103 0.000 1.144 154 H CB -1.778 28.032 29.762 0.079 0.000 1.354 154 H HN 0.190 nan 8.280 nan 0.000 0.395 155 V N 1.256 121.295 119.914 0.208 0.000 2.732 155 V HA 0.295 4.487 4.120 0.119 0.000 0.297 155 V C 0.679 176.867 176.094 0.157 0.000 1.060 155 V CA -0.216 62.181 62.300 0.163 0.000 1.038 155 V CB 2.028 33.936 31.823 0.142 0.000 1.003 155 V HN 0.125 nan 8.190 nan 0.000 0.481 156 V N 5.757 125.763 119.914 0.154 0.000 2.623 156 V HA 0.450 4.641 4.120 0.119 0.000 0.304 156 V C -0.563 175.642 176.094 0.185 0.000 1.054 156 V CA -0.531 61.898 62.300 0.214 0.000 0.882 156 V CB 1.854 33.777 31.823 0.167 0.000 1.002 156 V HN 0.593 nan 8.190 nan 0.000 0.424 157 L N 4.992 126.341 121.223 0.210 0.000 2.276 157 L HA 0.587 4.998 4.340 0.119 0.000 0.286 157 L C 0.691 177.674 176.870 0.188 0.000 1.024 157 L CA -0.242 54.674 54.840 0.127 0.000 0.826 157 L CB 1.862 43.940 42.059 0.032 0.000 1.211 157 L HN 0.848 nan 8.230 nan 0.000 0.422 158 T N -0.964 113.678 114.554 0.148 0.000 2.884 158 T HA 0.382 4.804 4.350 0.119 0.000 0.277 158 T C 0.457 175.213 174.700 0.093 0.000 0.976 158 T CA -0.425 61.764 62.100 0.148 0.000 0.956 158 T CB 1.661 70.586 68.868 0.095 0.000 1.113 158 T HN 0.690 nan 8.240 nan 0.000 0.554 159 N N -2.065 116.685 118.700 0.084 0.000 1.986 159 N HA 0.113 4.924 4.740 0.119 0.000 0.227 159 N C -1.115 174.421 175.510 0.044 0.000 1.387 159 N CA -0.333 52.748 53.050 0.052 0.000 0.810 159 N CB 0.288 38.796 38.487 0.036 0.000 1.140 159 N HN 0.585 nan 8.380 nan 0.000 0.504 160 D N 1.516 121.943 120.400 0.046 0.000 2.427 160 D HA 0.336 5.048 4.640 0.119 0.000 0.226 160 D C -1.718 174.600 176.300 0.030 0.000 1.076 160 D CA -1.852 52.169 54.000 0.036 0.000 0.849 160 D CB 2.093 42.914 40.800 0.034 0.000 1.052 160 D HN -0.025 nan 8.370 nan 0.000 0.515 161 P HA -0.003 nan 4.420 nan 0.000 0.221 161 P C 0.230 177.543 177.300 0.021 0.000 1.150 161 P CA 0.882 63.998 63.100 0.026 0.000 0.800 161 P CB 0.232 31.947 31.700 0.025 0.000 0.787 162 T N -4.230 110.335 114.554 0.018 0.000 3.446 162 T HA 0.327 4.748 4.350 0.119 0.000 0.289 162 T C -3.121 171.587 174.700 0.014 0.000 1.203 162 T CA -2.072 60.037 62.100 0.015 0.000 1.645 162 T CB 0.957 69.833 68.868 0.013 0.000 0.841 162 T HN -0.079 nan 8.240 nan 0.000 0.617 163 P HA 0.406 nan 4.420 nan 0.000 0.275 163 P C -2.282 175.024 177.300 0.009 0.000 1.227 163 P CA -0.964 62.144 63.100 0.012 0.000 0.781 163 P CB 0.269 31.975 31.700 0.011 0.000 0.906 164 P HA 0.303 nan 4.420 nan 0.000 0.288 164 P C -0.723 176.586 177.300 0.014 0.000 1.267 164 P CA -0.263 62.845 63.100 0.013 0.000 0.815 164 P CB 1.055 32.762 31.700 0.012 0.000 0.989 165 S N 0.937 116.648 115.700 0.018 0.000 2.638 165 S HA 0.337 4.879 4.470 0.119 0.000 0.274 165 S C 0.384 174.995 174.600 0.019 0.000 1.157 165 S CA -0.778 57.432 58.200 0.017 0.000 0.826 165 S CB 1.259 64.468 63.200 0.016 0.000 1.139 165 S HN 0.343 nan 8.310 nan 0.000 0.474 166 N N 0.159 118.868 118.700 0.016 0.000 2.395 166 N HA 0.108 4.919 4.740 0.119 0.000 0.175 166 N C -0.685 174.834 175.510 0.015 0.000 1.029 166 N CA 0.468 53.528 53.050 0.016 0.000 0.897 166 N CB 0.047 38.541 38.487 0.013 0.000 0.991 166 N HN 0.602 nan 8.380 nan 0.000 0.441 167 E N 1.155 121.363 120.200 0.014 0.000 2.046 167 E HA 0.271 4.692 4.350 0.119 0.000 0.279 167 E C -0.791 175.818 176.600 0.016 0.000 0.989 167 E CA -0.091 56.316 56.400 0.012 0.000 0.798 167 E CB 0.883 30.590 29.700 0.011 0.000 1.086 167 E HN 0.172 nan 8.360 nan 0.000 0.399 168 L N 3.270 124.502 121.223 0.014 0.000 2.379 168 L HA 0.501 4.912 4.340 0.119 0.000 0.269 168 L C -0.248 176.631 176.870 0.014 0.000 1.084 168 L CA -0.860 53.990 54.840 0.017 0.000 0.802 168 L CB 0.661 42.730 42.059 0.017 0.000 1.175 168 L HN 0.359 nan 8.230 nan 0.000 0.448 169 L N 1.586 122.821 121.223 0.020 0.000 2.372 169 L HA 0.491 4.902 4.340 0.119 0.000 0.273 169 L C 0.429 177.310 176.870 0.018 0.000 0.989 169 L CA -0.481 54.373 54.840 0.024 0.000 0.841 169 L CB 1.673 43.755 42.059 0.037 0.000 1.225 169 L HN 0.671 nan 8.230 nan 0.000 0.414 170 G N 2.174 110.975 108.800 0.002 0.000 2.606 170 G HA2 0.439 4.471 3.960 0.119 0.000 0.252 170 G HA3 0.439 4.471 3.960 0.119 0.000 0.252 170 G C -0.237 174.647 174.900 -0.026 0.000 1.206 170 G CA -0.349 44.742 45.100 -0.015 0.000 0.861 170 G HN 0.259 nan 8.290 nan 0.000 0.561 171 V N 0.024 119.916 119.914 -0.036 0.000 2.644 171 V HA 0.479 4.671 4.120 0.119 0.000 0.295 171 V C 0.439 176.456 176.094 -0.127 0.000 1.053 171 V CA -0.157 62.108 62.300 -0.058 0.000 0.987 171 V CB 1.698 33.512 31.823 -0.016 0.000 1.006 171 V HN 0.754 nan 8.190 nan 0.000 0.472 172 T N 5.848 120.251 114.554 -0.252 0.000 2.840 172 T HA 0.595 5.017 4.350 0.119 0.000 0.287 172 T C -0.470 174.128 174.700 -0.169 0.000 0.991 172 T CA -0.134 61.799 62.100 -0.279 0.000 0.964 172 T CB 0.710 69.236 68.868 -0.569 0.000 0.954 172 T HN 0.377 nan 8.240 nan 0.000 0.438 173 I N 3.427 123.967 120.570 -0.051 0.000 2.382 173 I HA 0.323 4.564 4.170 0.119 0.000 0.286 173 I C 0.479 176.632 176.117 0.060 0.000 1.002 173 I CA -0.979 60.336 61.300 0.025 0.000 1.135 173 I CB 1.336 39.365 38.000 0.049 0.000 1.288 173 I HN 0.432 nan 8.210 nan 0.000 0.448 174 E N 5.126 125.378 120.200 0.088 0.000 2.397 174 E HA 0.301 4.723 4.350 0.119 0.000 0.254 174 E C 0.067 176.760 176.600 0.154 0.000 1.231 174 E CA -0.645 55.823 56.400 0.115 0.000 0.954 174 E CB 0.996 30.773 29.700 0.129 0.000 1.024 174 E HN 0.455 nan 8.360 nan 0.000 0.481 175 L N 1.374 122.681 121.223 0.140 0.000 2.653 175 L HA -0.204 4.208 4.340 0.119 0.000 0.288 175 L C 0.510 177.552 176.870 0.286 0.000 1.243 175 L CA 0.566 55.461 54.840 0.091 0.000 0.906 175 L CB -0.465 41.630 42.059 0.060 0.000 1.154 175 L HN 0.625 nan 8.230 nan 0.000 0.498 176 F N 0.110 120.319 119.950 0.432 0.000 2.890 176 F HA -0.317 4.281 4.527 0.118 0.000 0.346 176 F C 1.305 177.483 175.800 0.629 0.000 0.660 176 F CA 0.660 59.002 58.000 0.569 0.000 1.091 176 F CB -1.940 37.158 39.000 0.164 0.000 1.535 176 F HN 0.619 nan 8.300 nan 0.000 0.314 177 A N 0.628 123.772 122.820 0.540 0.000 2.507 177 A HA 0.471 4.863 4.320 0.119 0.000 0.235 177 A C 0.233 178.087 177.584 0.451 0.000 1.070 177 A CA 0.311 52.598 52.037 0.416 0.000 0.768 177 A CB 0.363 19.514 19.000 0.252 0.000 1.011 177 A HN 0.261 nan 8.150 nan 0.000 0.502 178 V N 3.433 123.561 119.914 0.356 0.000 2.540 178 V HA 0.374 4.566 4.120 0.119 0.000 0.302 178 V C -0.628 175.618 176.094 0.254 0.000 1.035 178 V CA -0.514 61.989 62.300 0.337 0.000 0.873 178 V CB 1.611 33.599 31.823 0.276 0.000 0.992 178 V HN 0.671 nan 8.190 nan 0.000 0.428 179 I N 4.147 124.884 120.570 0.278 0.000 2.382 179 I HA 0.586 4.827 4.170 0.119 0.000 0.286 179 I C 0.608 176.917 176.117 0.321 0.000 1.002 179 I CA -0.468 60.965 61.300 0.221 0.000 1.135 179 I CB 1.257 39.354 38.000 0.162 0.000 1.288 179 I HN 0.675 nan 8.210 nan 0.000 0.448 180 A N 4.882 127.836 122.820 0.224 0.000 2.346 180 A HA 0.686 5.078 4.320 0.119 0.000 0.252 180 A C 0.761 178.443 177.584 0.163 0.000 1.089 180 A CA -0.175 51.964 52.037 0.170 0.000 0.797 180 A CB 0.281 19.276 19.000 -0.009 0.000 1.047 180 A HN 0.906 nan 8.150 nan 0.000 0.494 181 A N 0.264 123.148 122.820 0.108 0.000 2.587 181 A HA 0.337 4.729 4.320 0.119 0.000 0.233 181 A C 1.288 178.922 177.584 0.084 0.000 1.049 181 A CA 0.882 52.983 52.037 0.107 0.000 0.754 181 A CB -0.371 18.636 19.000 0.012 0.000 0.977 181 A HN 1.396 nan 8.150 nan 0.000 0.509 182 R N -0.059 120.516 120.500 0.126 0.000 3.875 182 R HA -0.141 4.271 4.340 0.119 0.000 0.321 182 R C -0.208 176.150 176.300 0.098 0.000 1.196 182 R CA 0.930 57.102 56.100 0.119 0.000 0.868 182 R CB -1.954 28.381 30.300 0.057 0.000 1.333 182 R HN 0.800 nan 8.270 nan 0.000 0.522 183 S N -0.627 115.135 115.700 0.105 0.000 2.616 183 S HA 0.538 5.080 4.470 0.119 0.000 0.277 183 S C -0.311 174.343 174.600 0.091 0.000 1.234 183 S CA -0.363 57.888 58.200 0.086 0.000 1.028 183 S CB 2.515 65.768 63.200 0.089 0.000 0.988 183 S HN 0.215 nan 8.310 nan 0.000 0.522 184 V N 3.069 123.028 119.914 0.075 0.000 2.656 184 V HA 0.669 4.860 4.120 0.119 0.000 0.307 184 V C -1.241 174.894 176.094 0.068 0.000 1.051 184 V CA -0.509 61.837 62.300 0.076 0.000 0.893 184 V CB 1.845 33.706 31.823 0.063 0.000 0.999 184 V HN 0.632 nan 8.190 nan 0.000 0.426 185 V N 7.462 127.420 119.914 0.073 0.000 2.384 185 V HA 0.471 4.662 4.120 0.119 0.000 0.287 185 V C 0.020 176.150 176.094 0.061 0.000 1.020 185 V CA -0.674 61.665 62.300 0.064 0.000 0.850 185 V CB 1.278 33.138 31.823 0.062 0.000 0.987 185 V HN 0.771 nan 8.190 nan 0.000 0.436 186 L N 7.047 128.302 121.223 0.053 0.000 2.476 186 L HA 0.326 4.738 4.340 0.119 0.000 0.264 186 L C -2.100 174.801 176.870 0.051 0.000 1.224 186 L CA -0.919 53.951 54.840 0.049 0.000 0.821 186 L CB -0.094 41.990 42.059 0.043 0.000 1.101 186 L HN 0.431 nan 8.230 nan 0.000 0.488 187 P HA 0.129 nan 4.420 nan 0.000 0.266 187 P C 0.502 177.833 177.300 0.052 0.000 1.195 187 P CA 0.904 64.031 63.100 0.046 0.000 0.768 187 P CB 0.550 32.275 31.700 0.041 0.000 0.838 188 G N 2.042 110.875 108.800 0.054 0.000 2.168 188 G HA2 -0.230 3.801 3.960 0.119 0.000 0.263 188 G HA3 -0.230 3.801 3.960 0.119 0.000 0.263 188 G C 0.249 175.240 174.900 0.152 0.000 0.977 188 G CA -0.402 44.751 45.100 0.088 0.000 0.659 188 G HN 0.421 nan 8.290 nan 0.000 0.533 189 I N 1.321 121.955 120.570 0.107 0.000 2.575 189 I HA 0.271 4.513 4.170 0.119 0.000 0.285 189 I C 0.701 176.895 176.117 0.128 0.000 1.085 189 I CA -0.466 60.916 61.300 0.136 0.000 1.403 189 I CB 0.501 38.552 38.000 0.085 0.000 1.409 189 I HN 0.134 nan 8.210 nan 0.000 0.557 190 H N 5.879 124.970 119.070 0.034 0.000 2.511 190 H HA 0.423 5.051 4.556 0.121 0.000 0.328 190 H C -0.525 174.831 175.328 0.047 0.000 1.044 190 H CA -0.731 55.340 56.048 0.039 0.000 1.212 190 H CB 2.169 31.951 29.762 0.033 0.000 1.428 190 H HN 0.244 nan 8.280 nan 0.000 0.483 191 I N 3.978 124.609 120.570 0.101 0.000 2.330 191 I HA 0.091 4.333 4.170 0.119 0.000 0.289 191 I C 0.559 176.746 176.117 0.118 0.000 1.001 191 I CA -0.586 60.775 61.300 0.103 0.000 1.193 191 I CB 0.777 38.829 38.000 0.088 0.000 1.345 191 I HN 0.536 nan 8.210 nan 0.000 0.461 192 N N 5.034 123.807 118.700 0.123 0.000 2.347 192 N HA 0.133 4.944 4.740 0.119 0.000 0.253 192 N C 0.092 175.687 175.510 0.143 0.000 1.274 192 N CA -0.427 52.700 53.050 0.128 0.000 0.941 192 N CB 0.839 39.392 38.487 0.110 0.000 1.200 192 N HN 0.473 nan 8.380 nan 0.000 0.514 193 E N 0.612 120.903 120.200 0.153 0.000 2.481 193 E HA -0.108 4.314 4.350 0.119 0.000 0.263 193 E C -0.375 176.336 176.600 0.185 0.000 0.992 193 E CA 0.493 57.014 56.400 0.201 0.000 0.938 193 E CB 0.165 29.988 29.700 0.205 0.000 0.933 193 E HN 0.386 nan 8.360 nan 0.000 0.453 194 D N -0.212 120.342 120.400 0.258 0.000 2.911 194 D HA -0.219 4.493 4.640 0.119 0.000 0.227 194 D C -0.301 176.078 176.300 0.132 0.000 1.164 194 D CA 1.082 55.202 54.000 0.200 0.000 0.782 194 D CB -0.901 39.935 40.800 0.060 0.000 1.094 194 D HN 0.494 nan 8.370 nan 0.000 0.425 195 A N -0.093 122.811 122.820 0.140 0.000 2.272 195 A HA 0.602 4.994 4.320 0.119 0.000 0.275 195 A C 0.014 177.626 177.584 0.047 0.000 1.096 195 A CA -0.341 51.738 52.037 0.070 0.000 0.822 195 A CB 1.022 20.072 19.000 0.085 0.000 1.088 195 A HN 0.217 nan 8.150 nan 0.000 0.495 196 L N 1.365 122.571 121.223 -0.028 0.000 2.441 196 L HA 0.533 4.945 4.340 0.119 0.000 0.270 196 L C -1.110 175.752 176.870 -0.014 0.000 0.973 196 L CA -0.193 54.611 54.840 -0.060 0.000 0.842 196 L CB 1.697 43.610 42.059 -0.243 0.000 1.239 196 L HN 0.343 nan 8.230 nan 0.000 0.406 197 V N 5.351 125.287 119.914 0.037 0.000 2.348 197 V HA 0.582 4.774 4.120 0.119 0.000 0.270 197 V C 1.174 177.287 176.094 0.032 0.000 1.037 197 V CA -0.144 62.181 62.300 0.042 0.000 0.872 197 V CB 0.829 32.694 31.823 0.071 0.000 1.002 197 V HN 0.917 nan 8.190 nan 0.000 0.464 198 G N 3.850 112.655 108.800 0.008 0.000 2.614 198 G HA2 0.416 4.448 3.960 0.119 0.000 0.239 198 G HA3 0.416 4.448 3.960 0.119 0.000 0.239 198 G C 0.466 175.369 174.900 0.005 0.000 1.240 198 G CA 0.112 45.209 45.100 -0.006 0.000 0.842 198 G HN 1.145 nan 8.290 nan 0.000 0.584 199 A N 0.040 122.851 122.820 -0.015 0.000 2.565 199 A HA 0.497 4.889 4.320 0.119 0.000 0.237 199 A C 1.790 179.376 177.584 0.003 0.000 1.053 199 A CA 1.247 53.277 52.037 -0.011 0.000 0.755 199 A CB -0.413 18.559 19.000 -0.046 0.000 0.980 199 A HN 2.644 nan 8.150 nan 0.000 0.506 200 G N 0.813 109.625 108.800 0.020 0.000 2.196 200 G HA2 0.075 4.107 3.960 0.119 0.000 0.268 200 G HA3 0.075 4.107 3.960 0.119 0.000 0.268 200 G C 0.745 175.663 174.900 0.029 0.000 0.975 200 G CA 0.840 45.956 45.100 0.025 0.000 0.648 200 G HN 2.277 nan 8.290 nan 0.000 0.538 201 A N -0.861 121.977 122.820 0.031 0.000 2.492 201 A HA 0.552 4.944 4.320 0.119 0.000 0.236 201 A C 0.505 178.111 177.584 0.038 0.000 1.078 201 A CA 0.844 52.900 52.037 0.030 0.000 0.773 201 A CB 0.762 19.781 19.000 0.031 0.000 1.023 201 A HN 1.181 nan 8.150 nan 0.000 0.504 202 V N 2.642 122.575 119.914 0.033 0.000 2.326 202 V HA 0.266 4.458 4.120 0.119 0.000 0.281 202 V C -0.354 175.762 176.094 0.036 0.000 1.015 202 V CA -0.430 61.891 62.300 0.035 0.000 0.823 202 V CB 1.285 33.125 31.823 0.028 0.000 1.009 202 V HN 0.595 nan 8.190 nan 0.000 0.436 203 V N 4.847 124.787 119.914 0.043 0.000 2.353 203 V HA 0.205 4.396 4.120 0.119 0.000 0.264 203 V C 1.370 177.490 176.094 0.043 0.000 1.049 203 V CA 0.422 62.748 62.300 0.044 0.000 0.896 203 V CB 0.983 32.837 31.823 0.051 0.000 1.025 203 V HN 1.010 nan 8.190 nan 0.000 0.475 204 T N 1.326 115.902 114.554 0.038 0.000 3.040 204 T HA 0.309 4.730 4.350 0.119 0.000 0.250 204 T C 0.453 175.175 174.700 0.038 0.000 1.058 204 T CA 0.036 62.157 62.100 0.036 0.000 0.988 204 T CB 0.165 69.050 68.868 0.028 0.000 0.993 204 T HN 0.564 nan 8.240 nan 0.000 0.519 205 K N 0.770 121.194 120.400 0.041 0.000 2.509 205 K HA 0.493 4.885 4.320 0.119 0.000 0.266 205 K C -1.657 174.976 176.600 0.054 0.000 0.987 205 K CA -1.118 55.194 56.287 0.042 0.000 0.868 205 K CB 1.254 33.774 32.500 0.032 0.000 1.421 205 K HN -0.110 nan 8.250 nan 0.000 0.444 206 D N 1.020 121.457 120.400 0.062 0.000 2.449 206 D HA 0.066 4.778 4.640 0.119 0.000 0.236 206 D C -0.579 175.761 176.300 0.067 0.000 1.149 206 D CA 0.181 54.232 54.000 0.084 0.000 0.878 206 D CB 0.702 41.546 40.800 0.072 0.000 1.198 206 D HN 0.037 nan 8.370 nan 0.000 0.446 207 V N 4.065 124.026 119.914 0.079 0.000 2.384 207 V HA 0.300 4.492 4.120 0.119 0.000 0.287 207 V C -2.070 174.064 176.094 0.066 0.000 1.020 207 V CA -1.615 60.723 62.300 0.063 0.000 0.850 207 V CB 1.715 33.576 31.823 0.064 0.000 0.987 207 V HN 0.438 nan 8.190 nan 0.000 0.436 208 P HA 0.185 nan 4.420 nan 0.000 0.274 208 P C -0.306 177.026 177.300 0.053 0.000 1.246 208 P CA -0.652 62.477 63.100 0.048 0.000 0.795 208 P CB 0.618 32.337 31.700 0.033 0.000 1.006 209 K N 1.326 121.759 120.400 0.056 0.000 2.527 209 K HA -0.112 4.280 4.320 0.119 0.000 0.278 209 K C 0.320 176.946 176.600 0.043 0.000 0.981 209 K CA 0.655 56.978 56.287 0.061 0.000 1.009 209 K CB -0.350 32.183 32.500 0.056 0.000 0.895 209 K HN 0.496 nan 8.250 nan 0.000 0.493 210 E N 0.235 120.460 120.200 0.043 0.000 2.294 210 E HA -0.265 4.156 4.350 0.119 0.000 0.228 210 E C -0.827 175.770 176.600 -0.004 0.000 1.253 210 E CA 0.575 56.985 56.400 0.016 0.000 0.716 210 E CB -1.330 28.379 29.700 0.015 0.000 1.184 210 E HN 0.456 nan 8.360 nan 0.000 0.374 211 T N 0.068 114.621 114.554 -0.002 0.000 2.885 211 T HA 0.484 4.905 4.350 0.119 0.000 0.285 211 T C -0.049 174.633 174.700 -0.031 0.000 1.019 211 T CA -0.662 61.431 62.100 -0.011 0.000 1.010 211 T CB 2.202 71.075 68.868 0.008 0.000 1.022 211 T HN 0.000 nan 8.240 nan 0.000 0.466 212 V N 3.653 123.544 119.914 -0.040 0.000 2.427 212 V HA 0.652 4.844 4.120 0.119 0.000 0.286 212 V C 0.031 176.113 176.094 -0.019 0.000 1.034 212 V CA -0.646 61.625 62.300 -0.049 0.000 0.893 212 V CB 1.183 32.970 31.823 -0.060 0.000 0.982 212 V HN 0.768 nan 8.190 nan 0.000 0.452 213 V N 3.628 123.536 119.914 -0.010 0.000 2.823 213 V HA 1.001 5.192 4.120 0.119 0.000 0.312 213 V C -0.478 175.617 176.094 0.003 0.000 1.072 213 V CA -0.752 61.549 62.300 0.003 0.000 0.937 213 V CB 1.778 33.610 31.823 0.015 0.000 1.013 213 V HN 0.972 nan 8.190 nan 0.000 0.430 214 V N -0.293 119.624 119.914 0.004 0.000 3.188 214 V HA 1.114 5.306 4.120 0.119 0.000 0.305 214 V C 0.137 176.236 176.094 0.008 0.000 1.232 214 V CA 0.080 62.383 62.300 0.005 0.000 1.043 214 V CB 1.170 32.992 31.823 -0.002 0.000 1.068 214 V HN 2.871 nan 8.190 nan 0.000 0.439 215 G N 1.420 110.226 108.800 0.009 0.000 2.592 215 G HA2 -0.029 4.002 3.960 0.119 0.000 0.684 215 G HA3 -0.029 4.002 3.960 0.119 0.000 0.684 215 G C -0.839 174.069 174.900 0.014 0.000 1.291 215 G CA -0.093 45.013 45.100 0.010 0.000 0.891 215 G HN 1.987 nan 8.290 nan 0.000 0.544 216 N N 0.897 119.605 118.700 0.013 0.000 2.609 216 N HA 0.555 5.366 4.740 0.119 0.000 0.268 216 N C -2.134 173.383 175.510 0.012 0.000 1.106 216 N CA -1.113 51.946 53.050 0.015 0.000 0.823 216 N CB 1.525 40.021 38.487 0.014 0.000 1.263 216 N HN 0.642 nan 8.380 nan 0.000 0.533 217 P HA 0.275 nan 4.420 nan 0.000 0.276 217 P C -0.611 176.699 177.300 0.017 0.000 1.244 217 P CA -0.483 62.627 63.100 0.017 0.000 0.801 217 P CB 1.105 32.815 31.700 0.017 0.000 1.006 218 A N 3.081 125.913 122.820 0.020 0.000 2.477 218 A HA 0.349 4.741 4.320 0.119 0.000 0.246 218 A C 0.358 177.952 177.584 0.017 0.000 1.078 218 A CA -0.148 51.900 52.037 0.019 0.000 0.770 218 A CB -0.102 18.913 19.000 0.025 0.000 1.011 218 A HN 0.446 nan 8.150 nan 0.000 0.494 219 R N 1.938 122.446 120.500 0.013 0.000 2.750 219 R HA 0.358 4.769 4.340 0.119 0.000 0.281 219 R C -0.793 175.512 176.300 0.009 0.000 0.972 219 R CA -0.691 55.416 56.100 0.011 0.000 0.912 219 R CB 0.989 31.294 30.300 0.008 0.000 1.187 219 R HN 0.854 nan 8.270 nan 0.000 0.464 220 E N 2.088 122.294 120.200 0.009 0.000 2.366 220 E HA 0.043 4.465 4.350 0.119 0.000 0.266 220 E C 0.954 177.555 176.600 0.003 0.000 1.015 220 E CA 0.098 56.502 56.400 0.006 0.000 0.906 220 E CB 0.647 30.352 29.700 0.008 0.000 0.979 220 E HN 0.576 nan 8.360 nan 0.000 0.443 221 I N 0.316 120.885 120.570 -0.001 0.000 3.883 221 I HA 0.221 4.462 4.170 0.119 0.000 0.305 221 I C 0.574 176.690 176.117 -0.001 0.000 1.247 221 I CA -0.203 61.096 61.300 -0.001 0.000 1.350 221 I CB 0.598 38.596 38.000 -0.002 0.000 1.194 221 I HN 0.579 nan 8.210 nan 0.000 0.441 222 C N -0.895 118.403 119.300 -0.004 0.000 3.209 222 C HA 0.551 5.083 4.460 0.119 0.000 0.353 222 C C -0.045 174.941 174.990 -0.007 0.000 1.436 222 C CA -0.503 58.514 59.018 -0.002 0.000 1.186 222 C CB 0.711 28.452 27.740 0.002 0.000 1.550 222 C HN 0.373 nan 8.230 nan 0.000 0.435 223 S N 0.032 115.731 115.700 -0.001 0.000 2.584 223 S HA 0.469 5.011 4.470 0.119 0.000 0.273 223 S C 1.286 175.882 174.600 -0.008 0.000 1.311 223 S CA -0.160 58.039 58.200 -0.002 0.000 1.034 223 S CB 0.234 63.439 63.200 0.009 0.000 0.939 223 S HN 1.448 nan 8.310 nan 0.000 0.513 224 I N 2.331 122.881 120.570 -0.033 0.000 2.423 224 I HA -0.119 4.123 4.170 0.119 0.000 0.254 224 I C 2.073 178.241 176.117 0.085 0.000 1.151 224 I CA 1.085 62.334 61.300 -0.087 0.000 1.421 224 I CB -0.367 37.529 38.000 -0.174 0.000 1.079 224 I HN 0.594 nan 8.210 nan 0.000 0.431 225 R N 1.250 121.800 120.500 0.083 0.000 2.285 225 R HA -0.012 4.400 4.340 0.119 0.000 0.213 225 R C 1.683 178.035 176.300 0.088 0.000 1.068 225 R CA 0.569 56.731 56.100 0.103 0.000 1.004 225 R CB -0.225 30.107 30.300 0.053 0.000 0.873 225 R HN 0.363 nan 8.270 nan 0.000 0.467 226 K N 0.480 120.922 120.400 0.071 0.000 2.418 226 K HA 0.056 4.448 4.320 0.119 0.000 0.195 226 K C 0.276 176.920 176.600 0.074 0.000 1.035 226 K CA 0.333 56.653 56.287 0.054 0.000 1.003 226 K CB 0.147 32.667 32.500 0.033 0.000 0.793 226 K HN 0.068 nan 8.250 nan 0.000 0.494 227 I N 2.562 123.211 120.570 0.132 0.000 2.396 227 I HA -0.021 4.220 4.170 0.119 0.000 0.289 227 I C 0.316 176.508 176.117 0.124 0.000 1.056 227 I CA 0.171 61.571 61.300 0.166 0.000 1.365 227 I CB 0.517 38.698 38.000 0.302 0.000 1.407 227 I HN -0.288 nan 8.210 nan 0.000 0.509 228 K N 5.016 125.454 120.400 0.063 0.000 2.123 228 K HA 0.278 4.670 4.320 0.119 0.000 0.259 228 K C -0.115 176.484 176.600 -0.002 0.000 0.960 228 K CA -0.856 55.444 56.287 0.022 0.000 0.872 228 K CB 1.109 33.618 32.500 0.015 0.000 1.079 228 K HN 0.463 nan 8.250 nan 0.000 0.440 229 N N 2.248 120.933 118.700 -0.024 0.000 2.440 229 N HA -0.065 4.746 4.740 0.119 0.000 0.265 229 N C 0.602 176.097 175.510 -0.025 0.000 1.239 229 N CA 0.393 53.420 53.050 -0.038 0.000 0.909 229 N CB 0.618 39.083 38.487 -0.036 0.000 1.066 229 N HN 0.458 nan 8.380 nan 0.000 0.474 230 K N 3.096 123.478 120.400 -0.029 0.000 2.360 230 K HA -0.076 4.316 4.320 0.119 0.000 0.201 230 K C 1.123 177.710 176.600 -0.022 0.000 1.046 230 K CA 1.165 57.437 56.287 -0.025 0.000 0.940 230 K CB 0.209 32.691 32.500 -0.031 0.000 0.748 230 K HN 0.584 nan 8.250 nan 0.000 0.465 231 I N -1.683 118.873 120.570 -0.022 0.000 3.300 231 I HA -0.102 4.139 4.170 0.119 0.000 0.279 231 I C 2.159 178.268 176.117 -0.012 0.000 1.172 231 I CA 0.727 62.017 61.300 -0.017 0.000 1.431 231 I CB 0.211 38.201 38.000 -0.017 0.000 1.240 231 I HN 0.106 nan 8.210 nan 0.000 0.453 232 T N -2.174 112.373 114.554 -0.012 0.000 3.051 232 T HA 0.267 4.689 4.350 0.119 0.000 0.255 232 T C 1.754 176.449 174.700 -0.008 0.000 1.085 232 T CA 0.683 62.778 62.100 -0.008 0.000 1.109 232 T CB 0.193 69.057 68.868 -0.005 0.000 0.921 232 T HN 0.463 nan 8.240 nan 0.000 0.488 233 G N 1.326 110.120 108.800 -0.010 0.000 2.179 233 G HA2 -0.211 3.821 3.960 0.119 0.000 0.260 233 G HA3 -0.211 3.821 3.960 0.119 0.000 0.260 233 G C -0.080 174.817 174.900 -0.006 0.000 0.977 233 G CA 0.206 45.302 45.100 -0.007 0.000 0.641 233 G HN 0.639 nan 8.290 nan 0.000 0.533 234 E N 0.440 120.635 120.200 -0.009 0.000 2.371 234 E HA 0.292 4.714 4.350 0.119 0.000 0.257 234 E C 0.642 177.236 176.600 -0.011 0.000 1.134 234 E CA -0.439 55.956 56.400 -0.008 0.000 0.919 234 E CB 0.542 30.238 29.700 -0.007 0.000 1.025 234 E HN 0.594 nan 8.360 nan 0.000 0.438 235 Q N 0.768 120.564 119.800 -0.007 0.000 2.332 235 Q HA 0.087 4.498 4.340 0.119 0.000 0.263 235 Q C 0.233 176.216 176.000 -0.028 0.000 0.979 235 Q CA -0.199 55.605 55.803 0.002 0.000 0.885 235 Q CB 0.914 29.658 28.738 0.010 0.000 1.218 235 Q HN 0.316 nan 8.270 nan 0.000 0.405 236 V N 4.118 123.988 119.914 -0.073 0.000 2.672 236 V HA 0.010 4.201 4.120 0.119 0.000 0.242 236 V C -0.101 175.806 176.094 -0.313 0.000 1.059 236 V CA 0.655 62.789 62.300 -0.278 0.000 1.081 236 V CB -0.125 31.340 31.823 -0.597 0.000 0.752 236 V HN 0.670 nan 8.190 nan 0.000 0.472 237 Y N -0.061 120.287 120.300 0.079 0.000 2.419 237 Y HA 0.492 5.113 4.550 0.118 0.000 0.328 237 Y C -2.298 173.621 175.900 0.032 0.000 1.162 237 Y CA -3.187 54.959 58.100 0.076 0.000 1.174 237 Y CB 0.151 38.661 38.460 0.083 0.000 1.228 237 Y HN 0.031 nan 8.280 nan 0.000 0.473 238 P HA -0.104 nan 4.420 nan 0.000 0.264 238 P C 0.636 177.887 177.300 -0.082 0.000 1.193 238 P CA -0.013 63.092 63.100 0.009 0.000 0.763 238 P CB 0.323 31.882 31.700 -0.235 0.000 0.810 239 W N 6.649 127.968 121.300 0.032 0.000 2.387 239 W HA -0.192 4.543 4.660 0.125 0.000 0.272 239 W C 1.123 177.614 176.519 -0.048 0.000 1.224 239 W CA 0.736 58.056 57.345 -0.042 0.000 1.210 239 W CB -1.036 28.422 29.460 -0.004 0.000 1.125 239 W HN 0.372 nan 8.180 nan 0.000 0.572 240 R N 0.089 119.984 120.500 -1.008 0.000 2.200 240 R HA -0.213 4.199 4.340 0.119 0.000 0.234 240 R C 1.384 177.220 176.300 -0.775 0.000 1.127 240 R CA 1.581 57.017 56.100 -1.106 0.000 0.989 240 R CB -1.418 27.489 30.300 -2.321 0.000 0.869 240 R HN 0.180 nan 8.270 nan 0.000 0.459 241 Y N 1.449 121.555 120.300 -0.323 0.000 2.511 241 Y HA 0.076 4.698 4.550 0.120 0.000 0.279 241 Y C 1.926 177.829 175.900 0.005 0.000 1.157 241 Y CA 1.019 59.019 58.100 -0.165 0.000 1.300 241 Y CB 0.565 38.910 38.460 -0.190 0.000 1.052 241 Y HN 0.295 nan 8.280 nan 0.000 0.529 242 T N -4.561 110.115 114.554 0.204 0.000 3.004 242 T HA 0.221 4.643 4.350 0.119 0.000 0.266 242 T C -0.331 174.563 174.700 0.323 0.000 0.986 242 T CA -0.074 62.153 62.100 0.211 0.000 0.902 242 T CB -0.259 68.683 68.868 0.124 0.000 1.118 242 T HN -0.017 nan 8.240 nan 0.000 0.522 243 F N 2.248 122.382 119.950 0.306 0.000 2.561 243 F HA 0.603 5.204 4.527 0.123 0.000 0.313 243 F C 0.300 176.414 175.800 0.523 0.000 1.126 243 F CA -1.187 57.020 58.000 0.345 0.000 0.918 243 F CB 2.077 41.283 39.000 0.344 0.000 1.199 243 F HN -0.009 nan 8.300 nan 0.000 0.444 244 K N 3.980 124.164 120.400 -0.359 0.000 2.558 244 K HA 0.222 4.613 4.320 0.119 0.000 0.215 244 K C 0.146 176.434 176.600 -0.519 0.000 1.298 244 K CA -0.443 55.683 56.287 -0.268 0.000 1.008 244 K CB 0.204 32.681 32.500 -0.039 0.000 1.073 244 K HN 0.568 nan 8.250 nan 0.000 0.606 245 R N 1.407 121.448 120.500 -0.765 0.000 2.486 245 R HA 0.016 4.427 4.340 0.119 0.000 0.303 245 R C 0.486 176.718 176.300 -0.113 0.000 0.958 245 R CA 1.881 57.751 56.100 -0.384 0.000 1.077 245 R CB -0.258 29.844 30.300 -0.330 0.000 0.921 245 R HN 0.574 nan 8.270 nan 0.000 0.406 246 G N 3.620 112.365 108.800 -0.091 0.000 2.184 246 G HA2 -0.256 3.776 3.960 0.119 0.000 0.264 246 G HA3 -0.256 3.776 3.960 0.119 0.000 0.264 246 G C 0.114 174.999 174.900 -0.025 0.000 0.975 246 G CA 0.354 45.454 45.100 0.001 0.000 0.642 246 G HN 0.456 nan 8.290 nan 0.000 0.536 247 M N 0.291 119.687 119.600 -0.341 0.000 2.359 247 M HA 0.321 4.872 4.480 0.119 0.000 0.322 247 M C -0.937 174.773 176.300 -0.984 0.000 1.166 247 M CA -2.520 52.260 55.300 -0.866 0.000 1.067 247 M CB 0.693 32.190 32.600 -1.837 0.000 1.523 247 M HN -0.137 nan 8.290 nan 0.000 0.467 248 P HA -0.100 nan 4.420 nan 0.000 0.222 248 P C 0.641 177.346 177.300 -0.992 0.000 1.147 248 P CA 1.472 63.997 63.100 -0.959 0.000 0.790 248 P CB -0.231 30.820 31.700 -1.081 0.000 0.780 249 W N -0.138 120.606 121.300 -0.928 0.000 3.400 249 W HA 0.430 5.161 4.660 0.118 0.000 0.347 249 W C 1.427 177.826 176.519 -0.199 0.000 1.218 249 W CA -0.568 56.454 57.345 -0.538 0.000 1.837 249 W CB -1.260 28.016 29.460 -0.308 0.000 1.067 249 W HN -0.031 nan 8.180 nan 0.000 0.701 250 E N 1.505 121.468 120.200 -0.394 0.000 2.130 250 E HA -0.279 4.143 4.350 0.119 0.000 0.196 250 E C 1.564 178.135 176.600 -0.047 0.000 0.998 250 E CA 2.002 58.267 56.400 -0.226 0.000 0.806 250 E CB 0.103 29.656 29.700 -0.245 0.000 0.738 250 E HN 0.189 nan 8.360 nan 0.000 0.459 251 E N -0.270 119.927 120.200 -0.005 0.000 2.427 251 E HA -0.039 4.383 4.350 0.119 0.000 0.196 251 E C 1.378 178.029 176.600 0.085 0.000 1.028 251 E CA 1.248 57.673 56.400 0.042 0.000 0.864 251 E CB 0.493 30.218 29.700 0.042 0.000 0.813 251 E HN 0.521 nan 8.360 nan 0.000 0.514 252 T N -1.636 113.001 114.554 0.139 0.000 1.812 252 T HA 0.214 4.636 4.350 0.119 0.000 0.173 252 T C 0.020 174.841 174.700 0.201 0.000 0.710 252 T CA -0.376 61.819 62.100 0.159 0.000 1.065 252 T CB 0.704 69.682 68.868 0.184 0.000 3.214 252 T HN 0.060 nan 8.240 nan 0.000 0.403 253 D N -0.989 119.561 120.400 0.251 0.000 2.639 253 D HA 0.171 4.882 4.640 0.119 0.000 0.271 253 D C 0.306 176.720 176.300 0.191 0.000 1.254 253 D CA -0.705 53.446 54.000 0.252 0.000 0.810 253 D CB 1.279 42.181 40.800 0.170 0.000 1.351 253 D HN 0.241 nan 8.370 nan 0.000 0.427 254 Y N 0.996 121.150 120.300 -0.244 0.000 2.070 254 Y HA -0.247 4.375 4.550 0.120 0.000 0.280 254 Y C 1.872 177.742 175.900 -0.050 0.000 1.148 254 Y CA 2.389 60.167 58.100 -0.536 0.000 1.125 254 Y CB -0.255 37.480 38.460 -1.208 0.000 0.975 254 Y HN 0.344 nan 8.280 nan 0.000 0.492 255 D N -0.998 119.463 120.400 0.102 0.000 2.123 255 D HA -0.165 4.546 4.640 0.119 0.000 0.196 255 D C 2.087 178.359 176.300 -0.045 0.000 0.992 255 D CA 2.014 56.040 54.000 0.043 0.000 0.833 255 D CB -0.415 40.474 40.800 0.147 0.000 0.954 255 D HN 0.402 nan 8.370 nan 0.000 0.455 256 T N -0.013 114.555 114.554 0.024 0.000 2.821 256 T HA -0.159 4.263 4.350 0.119 0.000 0.267 256 T C 1.537 176.249 174.700 0.021 0.000 1.046 256 T CA 0.988 63.105 62.100 0.029 0.000 1.139 256 T CB -0.248 68.672 68.868 0.087 0.000 0.871 256 T HN 0.322 nan 8.240 nan 0.000 0.454 257 W N 1.507 122.737 121.300 -0.116 0.000 2.378 257 W HA -0.021 4.712 4.660 0.121 0.000 0.313 257 W C 1.878 178.293 176.519 -0.174 0.000 1.197 257 W CA 0.242 57.530 57.345 -0.094 0.000 1.304 257 W CB -0.792 28.661 29.460 -0.011 0.000 1.148 257 W HN 0.152 nan 8.180 nan 0.000 0.494 258 I N 1.468 121.697 120.570 -0.569 0.000 2.194 258 I HA -0.238 4.003 4.170 0.119 0.000 0.246 258 I C 1.407 177.202 176.117 -0.538 0.000 1.093 258 I CA 1.633 62.438 61.300 -0.825 0.000 1.355 258 I CB -0.688 36.917 38.000 -0.658 0.000 1.046 258 I HN -0.160 nan 8.210 nan 0.000 0.413 259 K N 0.000 120.204 120.400 -0.327 0.000 2.780 259 K HA 0.000 4.392 4.320 0.119 0.000 0.191 259 K CA 0.000 56.163 56.287 -0.207 0.000 0.838 259 K CB 0.000 32.428 32.500 -0.121 0.000 1.064 259 K HN 0.000 nan 8.250 nan 0.000 0.543