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 3k1w_1_B DATA FIRST_RESID 1 DATA SEQUENCE LTLGNTTSSV ILTNYMDTQY YGEIGIGTPP QTFKVVFDTG SSNVWVPSSK DATA SEQUENCE cSRLYTAcVY HKLFDASDSS SYKHNGTELT LRYSTGTVSG FLSQDIITVG DATA SEQUENCE GITVTQMFGE VTEMPALPFM LAEFDGVVGM GFIEQAIGRV TPIFDNIISQ DATA SEQUENCE GVLKEDVFSF YYNRDSXXXX SLGGQIVLGG SDPQHYEGNF HYINLIKTGV DATA SEQUENCE WQIQMKGVSV GSSTLLcEDG cLALVDTGAS YISGSTSSIE KLMEALGAKK DATA SEQUENCE RLFDYVVKcN EGPTLPDISF HLGGKEYTLT SADYVFQESY SSKKLcTLAI DATA SEQUENCE HAMDIPPPTG PTWALGATFI RKFYTEFDRR NNRIGFALAR H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.872 176.870 0.003 0.000 1.165 1 L CA 0.000 54.841 54.840 0.001 0.000 0.813 1 L CB 0.000 42.060 42.059 0.002 0.000 0.961 2 T N -1.399 113.157 114.554 0.002 0.000 2.906 2 T HA 0.696 4.988 4.350 -0.097 0.000 0.295 2 T C -0.068 174.635 174.700 0.006 0.000 1.075 2 T CA -0.783 61.320 62.100 0.005 0.000 1.005 2 T CB 2.004 70.875 68.868 0.005 0.000 1.136 2 T HN 0.507 nan 8.240 nan 0.000 0.498 3 L N 1.064 122.291 121.223 0.008 0.000 2.872 3 L HA 0.439 4.721 4.340 -0.097 0.000 0.245 3 L C 1.697 178.573 176.870 0.010 0.000 1.211 3 L CA -0.125 54.720 54.840 0.008 0.000 1.013 3 L CB -0.270 41.794 42.059 0.008 0.000 1.326 3 L HN 1.239 nan 8.230 nan 0.000 0.525 4 G N 1.083 109.890 108.800 0.011 0.000 2.143 4 G HA2 -0.335 3.567 3.960 -0.097 0.000 0.248 4 G HA3 -0.335 3.567 3.960 -0.097 0.000 0.248 4 G C 0.376 175.287 174.900 0.019 0.000 0.991 4 G CA 0.499 45.607 45.100 0.014 0.000 0.689 4 G HN 0.471 nan 8.290 nan 0.000 0.522 5 N N -0.078 118.634 118.700 0.020 0.000 2.365 5 N HA 0.243 4.925 4.740 -0.097 0.000 0.257 5 N C 0.081 175.609 175.510 0.030 0.000 1.287 5 N CA 0.432 53.497 53.050 0.025 0.000 0.882 5 N CB 0.659 39.159 38.487 0.022 0.000 1.250 5 N HN 0.206 nan 8.380 nan 0.000 0.507 6 T N 0.235 114.807 114.554 0.030 0.000 2.837 6 T HA 0.524 4.816 4.350 -0.097 0.000 0.285 6 T C 0.139 174.866 174.700 0.046 0.000 0.984 6 T CA -0.350 61.770 62.100 0.033 0.000 1.049 6 T CB 1.419 70.302 68.868 0.025 0.000 0.947 6 T HN 0.275 nan 8.240 nan 0.000 0.472 7 T N -0.829 113.755 114.554 0.049 0.000 2.887 7 T HA 0.804 5.096 4.350 -0.097 0.000 0.292 7 T C -0.519 174.212 174.700 0.052 0.000 1.087 7 T CA -0.949 61.189 62.100 0.064 0.000 1.009 7 T CB 1.970 70.883 68.868 0.075 0.000 1.203 7 T HN 0.496 nan 8.240 nan 0.000 0.518 8 S N -0.182 115.550 115.700 0.054 0.000 2.569 8 S HA 0.758 5.170 4.470 -0.097 0.000 0.280 8 S C -1.196 173.413 174.600 0.015 0.000 1.111 8 S CA -0.597 57.623 58.200 0.033 0.000 0.887 8 S CB 1.605 64.823 63.200 0.029 0.000 1.095 8 S HN 0.871 nan 8.310 nan 0.000 0.476 9 S N 1.493 117.194 115.700 0.001 0.000 2.542 9 S HA 0.741 5.153 4.470 -0.097 0.000 0.293 9 S C -1.358 173.210 174.600 -0.054 0.000 1.089 9 S CA -0.607 57.581 58.200 -0.021 0.000 0.961 9 S CB 1.732 64.946 63.200 0.025 0.000 1.062 9 S HN 0.678 nan 8.310 nan 0.000 0.483 10 V N 3.719 123.560 119.914 -0.122 0.000 2.483 10 V HA 0.427 4.489 4.120 -0.097 0.000 0.297 10 V C -0.505 175.543 176.094 -0.077 0.000 1.027 10 V CA -0.777 61.451 62.300 -0.120 0.000 0.855 10 V CB 1.504 33.159 31.823 -0.281 0.000 0.995 10 V HN 0.748 nan 8.190 nan 0.000 0.424 11 I N 5.668 126.239 120.570 0.002 0.000 2.529 11 I HA 0.335 4.447 4.170 -0.097 0.000 0.284 11 I C 0.015 176.161 176.117 0.048 0.000 1.082 11 I CA 0.172 61.492 61.300 0.032 0.000 1.406 11 I CB 1.044 39.074 38.000 0.050 0.000 1.405 11 I HN 0.417 nan 8.210 nan 0.000 0.548 12 L N 5.044 126.297 121.223 0.051 0.000 2.334 12 L HA 0.486 4.768 4.340 -0.097 0.000 0.273 12 L C 0.273 177.109 176.870 -0.056 0.000 1.013 12 L CA -0.653 54.210 54.840 0.039 0.000 0.816 12 L CB 1.853 43.988 42.059 0.126 0.000 1.278 12 L HN 0.482 nan 8.230 nan 0.000 0.431 13 T N 1.014 115.412 114.554 -0.260 0.000 2.837 13 T HA 0.169 4.461 4.350 -0.097 0.000 0.285 13 T C -0.194 174.158 174.700 -0.580 0.000 0.984 13 T CA -0.376 61.475 62.100 -0.414 0.000 1.049 13 T CB 0.782 69.302 68.868 -0.580 0.000 0.947 13 T HN 0.568 nan 8.240 nan 0.000 0.472 14 N N 2.265 120.701 118.700 -0.439 0.000 2.546 14 N HA 0.191 4.873 4.740 -0.097 0.000 0.238 14 N C -1.321 173.967 175.510 -0.371 0.000 0.984 14 N CA -0.532 52.105 53.050 -0.688 0.000 0.935 14 N CB 0.397 38.584 38.487 -0.501 0.000 1.122 14 N HN 0.515 nan 8.380 nan 0.000 0.510 15 Y N 6.677 126.731 120.300 -0.410 0.000 2.452 15 Y HA 0.124 4.613 4.550 -0.102 0.000 0.348 15 Y C 0.897 176.678 175.900 -0.198 0.000 0.985 15 Y CA -0.752 57.254 58.100 -0.158 0.000 1.214 15 Y CB 0.139 38.654 38.460 0.091 0.000 1.136 15 Y HN 0.684 nan 8.280 nan 0.000 0.523 16 M N 2.820 122.104 119.600 -0.527 0.000 2.436 16 M HA -0.369 4.053 4.480 -0.097 0.000 0.197 16 M C -0.302 175.745 176.300 -0.422 0.000 0.442 16 M CA 1.713 56.663 55.300 -0.582 0.000 0.473 16 M CB -1.813 30.244 32.600 -0.906 0.000 1.685 16 M HN 0.664 nan 8.290 nan 0.000 0.835 17 D N -1.382 118.828 120.400 -0.316 0.000 3.046 17 D HA -0.168 4.414 4.640 -0.097 0.000 0.210 17 D C 1.039 177.325 176.300 -0.023 0.000 1.124 17 D CA 2.135 56.087 54.000 -0.081 0.000 0.986 17 D CB -1.335 39.588 40.800 0.205 0.000 1.118 17 D HN 0.986 nan 8.370 nan 0.000 0.416 18 T N -4.238 110.193 114.554 -0.205 0.000 2.958 18 T HA 0.242 4.534 4.350 -0.097 0.000 0.256 18 T C 0.573 175.245 174.700 -0.047 0.000 0.983 18 T CA -0.151 61.860 62.100 -0.148 0.000 0.924 18 T CB 0.780 69.531 68.868 -0.196 0.000 1.136 18 T HN 0.092 nan 8.240 nan 0.000 0.506 19 Q N 0.389 120.145 119.800 -0.074 0.000 2.275 19 Q HA 0.481 4.763 4.340 -0.097 0.000 0.266 19 Q C -2.031 173.922 176.000 -0.080 0.000 1.002 19 Q CA -0.635 55.256 55.803 0.148 0.000 0.761 19 Q CB 2.204 31.243 28.738 0.501 0.000 1.255 19 Q HN 0.455 nan 8.270 nan 0.000 0.446 20 Y N 2.409 122.665 120.300 -0.072 0.000 2.328 20 Y HA 0.499 4.995 4.550 -0.090 0.000 0.336 20 Y C -0.722 175.184 175.900 0.009 0.000 0.960 20 Y CA -0.839 57.118 58.100 -0.239 0.000 1.134 20 Y CB 1.151 39.176 38.460 -0.724 0.000 1.166 20 Y HN 0.508 nan 8.280 nan 0.000 0.464 21 Y N 0.178 120.562 120.300 0.140 0.000 2.571 21 Y HA 0.958 5.449 4.550 -0.098 0.000 0.341 21 Y C -0.448 175.579 175.900 0.212 0.000 1.076 21 Y CA -1.705 56.486 58.100 0.150 0.000 1.029 21 Y CB 1.301 39.814 38.460 0.089 0.000 1.308 21 Y HN 0.649 nan 8.280 nan 0.000 0.461 22 G N 0.383 109.455 108.800 0.453 0.000 2.949 22 G HA2 0.609 4.511 3.960 -0.097 0.000 0.285 22 G HA3 0.609 4.511 3.960 -0.097 0.000 0.285 22 G C -1.782 173.329 174.900 0.352 0.000 1.395 22 G CA -1.243 44.087 45.100 0.383 0.000 0.901 22 G HN 0.654 nan 8.290 nan 0.000 0.519 23 E N -0.533 119.832 120.200 0.275 0.000 2.204 23 E HA 0.528 4.820 4.350 -0.097 0.000 0.276 23 E C -0.362 176.366 176.600 0.214 0.000 0.974 23 E CA -0.454 56.073 56.400 0.211 0.000 0.815 23 E CB 2.363 32.154 29.700 0.151 0.000 1.119 23 E HN 0.539 nan 8.360 nan 0.000 0.393 24 I N -1.980 118.696 120.570 0.176 0.000 3.002 24 I HA 0.776 4.888 4.170 -0.097 0.000 0.310 24 I C -0.034 176.169 176.117 0.144 0.000 1.087 24 I CA -1.101 60.285 61.300 0.145 0.000 1.017 24 I CB 2.102 40.154 38.000 0.087 0.000 1.226 24 I HN 0.479 nan 8.210 nan 0.000 0.443 25 G N 3.800 112.665 108.800 0.109 0.000 2.388 25 G HA2 0.738 4.640 3.960 -0.097 0.000 0.330 25 G HA3 0.738 4.640 3.960 -0.097 0.000 0.330 25 G C -0.950 174.011 174.900 0.102 0.000 1.142 25 G CA -0.761 44.414 45.100 0.126 0.000 0.908 25 G HN 0.603 nan 8.290 nan 0.000 0.473 26 I N 1.387 122.068 120.570 0.184 0.000 2.498 26 I HA 0.657 4.769 4.170 -0.097 0.000 0.290 26 I C 0.661 176.954 176.117 0.294 0.000 1.032 26 I CA -0.329 61.014 61.300 0.073 0.000 1.073 26 I CB 1.724 39.557 38.000 -0.278 0.000 1.251 26 I HN 1.017 nan 8.210 nan 0.000 0.426 27 G N 4.143 113.085 108.800 0.236 0.000 2.728 27 G HA2 -0.136 3.766 3.960 -0.097 0.000 0.294 27 G HA3 -0.136 3.766 3.960 -0.097 0.000 0.294 27 G C -0.615 174.403 174.900 0.198 0.000 1.342 27 G CA -0.849 44.439 45.100 0.314 0.000 0.866 27 G HN 0.582 nan 8.290 nan 0.000 0.534 28 T N 3.666 118.326 114.554 0.176 0.000 2.864 28 T HA 0.656 4.948 4.350 -0.097 0.000 0.299 28 T C -2.182 172.572 174.700 0.090 0.000 1.011 28 T CA -0.434 61.735 62.100 0.115 0.000 0.975 28 T CB 2.359 71.289 68.868 0.103 0.000 0.962 28 T HN 0.656 nan 8.240 nan 0.000 0.448 29 P HA 0.316 nan 4.420 nan 0.000 0.274 29 P C -2.865 174.486 177.300 0.085 0.000 1.246 29 P CA -1.842 61.296 63.100 0.063 0.000 0.795 29 P CB -0.404 31.320 31.700 0.039 0.000 1.006 30 P HA 0.110 nan 4.420 nan 0.000 0.264 30 P C -0.452 176.906 177.300 0.097 0.000 1.193 30 P CA 0.556 63.720 63.100 0.106 0.000 0.763 30 P CB 0.160 31.907 31.700 0.078 0.000 0.810 31 Q N 1.302 121.202 119.800 0.166 0.000 2.257 31 Q HA 0.355 4.637 4.340 -0.097 0.000 0.255 31 Q C -0.212 175.800 176.000 0.020 0.000 0.920 31 Q CA -0.371 55.482 55.803 0.084 0.000 0.927 31 Q CB 1.042 29.908 28.738 0.214 0.000 1.229 31 Q HN 0.349 nan 8.270 nan 0.000 0.433 32 T N 2.975 117.408 114.554 -0.201 0.000 2.837 32 T HA 0.533 4.825 4.350 -0.097 0.000 0.285 32 T C -0.863 173.570 174.700 -0.445 0.000 0.984 32 T CA -0.141 61.868 62.100 -0.151 0.000 1.049 32 T CB 0.248 69.072 68.868 -0.073 0.000 0.947 32 T HN 0.258 nan 8.240 nan 0.000 0.472 33 F N 1.570 121.536 119.950 0.026 0.000 2.556 33 F HA 0.428 4.896 4.527 -0.099 0.000 0.314 33 F C 0.410 176.225 175.800 0.025 0.000 1.106 33 F CA -1.238 56.770 58.000 0.013 0.000 0.911 33 F CB 1.802 40.782 39.000 -0.034 0.000 1.190 33 F HN 0.233 nan 8.300 nan 0.000 0.448 34 K N 2.947 123.467 120.400 0.199 0.000 2.297 34 K HA 0.620 4.882 4.320 -0.097 0.000 0.286 34 K C -0.864 175.824 176.600 0.146 0.000 1.053 34 K CA -0.541 55.860 56.287 0.189 0.000 0.940 34 K CB 1.269 33.841 32.500 0.120 0.000 1.019 34 K HN 0.466 nan 8.250 nan 0.000 0.475 35 V N -0.512 119.446 119.914 0.074 0.000 2.971 35 V HA 0.451 4.513 4.120 -0.097 0.000 0.309 35 V C -0.421 175.499 176.094 -0.290 0.000 1.130 35 V CA -1.193 61.013 62.300 -0.157 0.000 0.964 35 V CB 1.759 33.352 31.823 -0.383 0.000 1.029 35 V HN 0.366 nan 8.190 nan 0.000 0.427 36 V N 3.654 123.304 119.914 -0.440 0.000 2.546 36 V HA 0.428 4.490 4.120 -0.097 0.000 0.284 36 V C -0.340 175.555 176.094 -0.332 0.000 1.050 36 V CA 0.087 62.176 62.300 -0.351 0.000 0.981 36 V CB 1.016 32.475 31.823 -0.606 0.000 0.990 36 V HN 0.727 nan 8.190 nan 0.000 0.474 37 F N 3.207 123.207 119.950 0.083 0.000 2.371 37 F HA 0.401 4.871 4.527 -0.096 0.000 0.363 37 F C 0.247 176.119 175.800 0.119 0.000 1.122 37 F CA -0.527 57.540 58.000 0.112 0.000 1.129 37 F CB 0.975 40.069 39.000 0.156 0.000 1.173 37 F HN 0.427 nan 8.300 nan 0.000 0.489 38 D N 1.921 122.382 120.400 0.102 0.000 2.462 38 D HA 0.141 4.723 4.640 -0.097 0.000 0.245 38 D C 0.903 177.180 176.300 -0.038 0.000 1.122 38 D CA -0.441 53.565 54.000 0.011 0.000 0.864 38 D CB 1.176 41.987 40.800 0.018 0.000 1.098 38 D HN 0.534 nan 8.370 nan 0.000 0.541 39 T N -0.020 114.420 114.554 -0.190 0.000 3.113 39 T HA 0.066 4.358 4.350 -0.097 0.000 0.263 39 T C 1.661 176.444 174.700 0.139 0.000 1.143 39 T CA 0.420 62.430 62.100 -0.150 0.000 1.090 39 T CB 0.059 68.499 68.868 -0.714 0.000 0.922 39 T HN 0.330 nan 8.240 nan 0.000 0.521 40 G N 1.004 109.862 108.800 0.097 0.000 3.088 40 G HA2 0.385 4.287 3.960 -0.097 0.000 0.212 40 G HA3 0.385 4.287 3.960 -0.097 0.000 0.212 40 G C 0.361 175.358 174.900 0.161 0.000 1.173 40 G CA 0.144 45.336 45.100 0.153 0.000 0.779 40 G HN 0.794 nan 8.290 nan 0.000 0.540 41 S N -2.253 113.538 115.700 0.151 0.000 2.638 41 S HA 0.628 5.040 4.470 -0.097 0.000 0.274 41 S C -0.011 174.667 174.600 0.130 0.000 1.157 41 S CA -0.255 58.036 58.200 0.153 0.000 0.826 41 S CB 1.829 65.130 63.200 0.168 0.000 1.139 41 S HN -0.088 nan 8.310 nan 0.000 0.474 42 S N 0.329 116.095 115.700 0.109 0.000 2.733 42 S HA 0.376 4.788 4.470 -0.097 0.000 0.247 42 S C -0.288 174.306 174.600 -0.010 0.000 1.043 42 S CA -0.395 57.844 58.200 0.066 0.000 1.066 42 S CB -0.310 62.941 63.200 0.085 0.000 1.045 42 S HN 0.712 nan 8.310 nan 0.000 0.586 43 N N 0.549 119.221 118.700 -0.045 0.000 2.432 43 N HA 0.569 5.251 4.740 -0.097 0.000 0.292 43 N C -1.109 174.237 175.510 -0.272 0.000 1.193 43 N CA -0.537 52.370 53.050 -0.237 0.000 0.878 43 N CB 1.390 39.597 38.487 -0.466 0.000 1.252 43 N HN -0.131 nan 8.380 nan 0.000 0.520 44 V N 1.215 120.904 119.914 -0.375 0.000 2.394 44 V HA 0.432 4.495 4.120 -0.097 0.000 0.282 44 V C -0.967 174.868 176.094 -0.431 0.000 1.031 44 V CA -0.492 61.629 62.300 -0.297 0.000 0.881 44 V CB 0.338 32.028 31.823 -0.220 0.000 0.982 44 V HN 0.590 nan 8.190 nan 0.000 0.451 45 W N 3.931 125.128 121.300 -0.172 0.000 2.785 45 W HA 0.761 5.364 4.660 -0.095 0.000 0.333 45 W C -0.526 175.825 176.519 -0.279 0.000 1.062 45 W CA -0.853 56.374 57.345 -0.197 0.000 1.233 45 W CB 2.196 31.528 29.460 -0.214 0.000 1.413 45 W HN 0.553 nan 8.180 nan 0.000 0.489 46 V N 0.545 120.431 119.914 -0.046 0.000 3.114 46 V HA 0.728 4.790 4.120 -0.097 0.000 0.308 46 V C -2.946 173.088 176.094 -0.099 0.000 1.168 46 V CA -3.432 58.718 62.300 -0.251 0.000 1.015 46 V CB 1.853 33.198 31.823 -0.796 0.000 1.050 46 V HN 0.261 nan 8.190 nan 0.000 0.433 47 P HA 0.327 nan 4.420 nan 0.000 0.275 47 P C -0.415 176.960 177.300 0.126 0.000 1.227 47 P CA 0.206 63.329 63.100 0.039 0.000 0.781 47 P CB 0.986 32.743 31.700 0.094 0.000 0.906 48 S N 0.894 116.656 115.700 0.104 0.000 2.586 48 S HA 0.173 4.585 4.470 -0.097 0.000 0.274 48 S C 1.542 176.248 174.600 0.176 0.000 1.281 48 S CA -0.076 58.230 58.200 0.177 0.000 1.035 48 S CB 0.120 63.424 63.200 0.173 0.000 0.962 48 S HN 0.481 nan 8.310 nan 0.000 0.512 49 S N 3.920 119.724 115.700 0.173 0.000 2.420 49 S HA -0.121 4.291 4.470 -0.097 0.000 0.237 49 S C 1.187 175.850 174.600 0.105 0.000 1.023 49 S CA 1.100 59.363 58.200 0.104 0.000 0.991 49 S CB -0.416 62.807 63.200 0.039 0.000 0.792 49 S HN 0.781 nan 8.310 nan 0.000 0.488 50 K N 0.183 120.677 120.400 0.156 0.000 2.487 50 K HA 0.228 4.490 4.320 -0.097 0.000 0.192 50 K C 0.389 177.078 176.600 0.148 0.000 1.027 50 K CA -0.152 56.225 56.287 0.150 0.000 1.054 50 K CB -0.200 32.415 32.500 0.192 0.000 0.824 50 K HN 0.436 nan 8.250 nan 0.000 0.510 51 c N 2.043 120.726 118.600 0.137 0.000 2.651 51 c HA 0.138 4.650 4.570 -0.097 0.000 0.410 51 c C 1.035 175.225 174.090 0.166 0.000 1.372 51 c CA -0.477 55.927 56.329 0.126 0.000 1.707 51 c CB -0.711 41.846 42.510 0.079 0.000 2.501 51 c HN 0.429 nan 8.230 nan 0.000 0.598 52 S N 4.831 120.686 115.700 0.259 0.000 2.568 52 S HA 0.117 4.529 4.470 -0.097 0.000 0.282 52 S C 1.548 176.231 174.600 0.138 0.000 1.338 52 S CA -0.159 58.160 58.200 0.199 0.000 1.045 52 S CB 0.492 63.814 63.200 0.204 0.000 0.873 52 S HN 0.863 nan 8.310 nan 0.000 0.516 53 R N 2.764 123.279 120.500 0.025 0.000 2.249 53 R HA -0.056 4.226 4.340 -0.097 0.000 0.230 53 R C 1.489 177.733 176.300 -0.093 0.000 1.121 53 R CA 0.976 57.053 56.100 -0.038 0.000 0.997 53 R CB -0.748 29.521 30.300 -0.052 0.000 0.867 53 R HN 0.661 nan 8.270 nan 0.000 0.465 54 L N -0.472 120.656 121.223 -0.159 0.000 2.591 54 L HA 0.041 4.323 4.340 -0.097 0.000 0.228 54 L C -0.032 176.572 176.870 -0.443 0.000 1.133 54 L CA 0.196 54.856 54.840 -0.299 0.000 0.880 54 L CB -0.116 41.733 42.059 -0.351 0.000 1.033 54 L HN -0.039 nan 8.230 nan 0.000 0.450 55 Y N -0.164 120.121 120.300 -0.026 0.000 2.434 55 Y HA 0.123 4.614 4.550 -0.100 0.000 0.341 55 Y C 1.816 177.691 175.900 -0.041 0.000 0.965 55 Y CA -0.708 57.384 58.100 -0.013 0.000 1.205 55 Y CB 0.606 39.066 38.460 -0.001 0.000 1.121 55 Y HN 0.030 nan 8.280 nan 0.000 0.507 56 T N -1.364 113.236 114.554 0.076 0.000 2.833 56 T HA -0.219 4.073 4.350 -0.097 0.000 0.269 56 T C 2.110 176.857 174.700 0.079 0.000 1.054 56 T CA 1.088 63.200 62.100 0.021 0.000 1.135 56 T CB -0.172 68.767 68.868 0.119 0.000 0.869 56 T HN 0.636 nan 8.240 nan 0.000 0.466 57 A N 0.173 123.093 122.820 0.166 0.000 2.070 57 A HA -0.001 4.261 4.320 -0.097 0.000 0.220 57 A C 2.591 180.325 177.584 0.250 0.000 1.159 57 A CA 1.309 53.483 52.037 0.228 0.000 0.656 57 A CB -1.287 17.855 19.000 0.237 0.000 0.800 57 A HN 0.708 nan 8.150 nan 0.000 0.453 58 c N -1.521 117.160 118.600 0.135 0.000 2.541 58 c HA 0.040 4.552 4.570 -0.097 0.000 0.284 58 c C 2.762 176.852 174.090 0.000 0.000 1.341 58 c CA 0.660 57.050 56.329 0.101 0.000 1.732 58 c CB -0.783 41.785 42.510 0.095 0.000 2.126 58 c HN 0.663 nan 8.230 nan 0.000 0.505 59 V N -1.502 118.316 119.914 -0.160 0.000 2.720 59 V HA -0.191 3.871 4.120 -0.097 0.000 0.256 59 V C 1.419 177.239 176.094 -0.457 0.000 1.082 59 V CA 1.913 63.990 62.300 -0.371 0.000 1.101 59 V CB -1.284 30.184 31.823 -0.591 0.000 0.693 59 V HN 0.710 nan 8.190 nan 0.000 0.479 60 Y N -0.636 119.592 120.300 -0.121 0.000 2.485 60 Y HA 0.440 4.972 4.550 -0.030 0.000 0.260 60 Y C 1.029 176.701 175.900 -0.381 0.000 1.173 60 Y CA -0.557 57.392 58.100 -0.252 0.000 1.252 60 Y CB 0.092 38.364 38.460 -0.313 0.000 1.123 60 Y HN 0.409 nan 8.280 nan 0.000 0.524 61 H N -0.867 118.242 119.070 0.064 0.000 2.710 61 H HA 0.294 4.798 4.556 -0.087 0.000 0.361 61 H C -0.194 175.161 175.328 0.044 0.000 1.175 61 H CA -1.291 54.779 56.048 0.036 0.000 1.206 61 H CB 0.950 30.724 29.762 0.020 0.000 1.750 61 H HN -0.254 nan 8.280 nan 0.000 0.553 62 K N 1.802 122.318 120.400 0.194 0.000 2.448 62 K HA 0.111 4.373 4.320 -0.097 0.000 0.278 62 K C -0.760 176.010 176.600 0.284 0.000 1.009 62 K CA 0.217 56.561 56.287 0.095 0.000 0.995 62 K CB 0.263 32.684 32.500 -0.133 0.000 0.917 62 K HN 0.406 nan 8.250 nan 0.000 0.481 63 L N 3.599 124.960 121.223 0.230 0.000 2.334 63 L HA 0.401 4.683 4.340 -0.097 0.000 0.276 63 L C 0.035 177.172 176.870 0.446 0.000 1.014 63 L CA -1.126 53.911 54.840 0.328 0.000 0.815 63 L CB 0.905 43.066 42.059 0.170 0.000 1.268 63 L HN 0.386 nan 8.230 nan 0.000 0.428 64 F N 2.276 122.462 119.950 0.394 0.000 2.438 64 F HA 0.197 4.664 4.527 -0.099 0.000 0.356 64 F C 0.173 176.083 175.800 0.183 0.000 1.099 64 F CA -0.347 57.881 58.000 0.381 0.000 1.185 64 F CB 0.599 39.729 39.000 0.218 0.000 1.115 64 F HN 0.381 nan 8.300 nan 0.000 0.526 65 D N 5.382 125.419 120.400 -0.605 0.000 2.473 65 D HA 0.351 4.933 4.640 -0.097 0.000 0.226 65 D C 0.744 176.546 176.300 -0.831 0.000 1.089 65 D CA 0.007 53.709 54.000 -0.497 0.000 0.883 65 D CB 1.378 42.019 40.800 -0.265 0.000 1.029 65 D HN 0.664 nan 8.370 nan 0.000 0.517 66 A N 2.765 125.148 122.820 -0.729 0.000 1.908 66 A HA -0.185 4.077 4.320 -0.097 0.000 0.218 66 A C 2.041 179.320 177.584 -0.507 0.000 1.181 66 A CA 1.979 53.560 52.037 -0.761 0.000 0.627 66 A CB -0.575 17.820 19.000 -1.007 0.000 0.818 66 A HN 0.596 nan 8.150 nan 0.000 0.445 67 S N -0.660 114.842 115.700 -0.330 0.000 2.547 67 S HA -0.090 4.322 4.470 -0.097 0.000 0.235 67 S C 0.725 175.253 174.600 -0.121 0.000 0.980 67 S CA 1.214 59.314 58.200 -0.167 0.000 0.941 67 S CB -0.270 62.863 63.200 -0.112 0.000 0.763 67 S HN 0.480 nan 8.310 nan 0.000 0.532 68 D N 1.197 121.491 120.400 -0.175 0.000 2.349 68 D HA 0.222 4.804 4.640 -0.097 0.000 0.214 68 D C -0.026 176.239 176.300 -0.057 0.000 1.063 68 D CA 0.229 54.161 54.000 -0.114 0.000 0.847 68 D CB 0.635 41.350 40.800 -0.141 0.000 0.933 68 D HN 0.407 nan 8.370 nan 0.000 0.513 69 S N -0.203 115.482 115.700 -0.024 0.000 2.498 69 S HA 0.230 4.642 4.470 -0.097 0.000 0.317 69 S C 1.199 175.893 174.600 0.157 0.000 1.090 69 S CA -0.564 57.699 58.200 0.105 0.000 1.089 69 S CB 1.226 64.570 63.200 0.240 0.000 0.997 69 S HN 0.028 nan 8.310 nan 0.000 0.470 70 S N 3.239 119.016 115.700 0.127 0.000 2.515 70 S HA -0.060 4.352 4.470 -0.097 0.000 0.231 70 S C 1.327 176.015 174.600 0.145 0.000 0.987 70 S CA 0.932 59.204 58.200 0.120 0.000 0.936 70 S CB -0.396 62.853 63.200 0.081 0.000 0.766 70 S HN 0.839 nan 8.310 nan 0.000 0.528 71 S N -0.686 115.123 115.700 0.183 0.000 2.540 71 S HA 0.248 4.660 4.470 -0.097 0.000 0.218 71 S C 0.158 174.894 174.600 0.227 0.000 0.977 71 S CA -0.817 57.486 58.200 0.171 0.000 0.918 71 S CB -0.787 62.500 63.200 0.145 0.000 0.806 71 S HN 0.609 nan 8.310 nan 0.000 0.496 72 Y N 2.963 123.371 120.300 0.180 0.000 2.511 72 Y HA 0.411 4.903 4.550 -0.096 0.000 0.332 72 Y C 0.057 176.050 175.900 0.155 0.000 1.177 72 Y CA 0.018 58.252 58.100 0.223 0.000 1.422 72 Y CB 0.449 39.087 38.460 0.296 0.000 1.271 72 Y HN 0.043 nan 8.280 nan 0.000 0.550 73 K N 5.955 126.026 120.400 -0.547 0.000 2.413 73 K HA 0.152 4.414 4.320 -0.097 0.000 0.257 73 K C -1.026 175.069 176.600 -0.841 0.000 0.946 73 K CA -0.817 55.164 56.287 -0.509 0.000 0.823 73 K CB 0.573 32.939 32.500 -0.223 0.000 1.109 73 K HN 0.843 nan 8.250 nan 0.000 0.427 74 H N 3.691 122.340 119.070 -0.700 0.000 2.815 74 H HA 0.024 4.522 4.556 -0.097 0.000 0.350 74 H C -0.601 174.601 175.328 -0.210 0.000 1.080 74 H CA 1.067 56.883 56.048 -0.386 0.000 1.433 74 H CB 1.069 30.792 29.762 -0.065 0.000 1.432 74 H HN 0.753 nan 8.280 nan 0.000 0.592 75 N N 2.138 120.384 118.700 -0.757 0.000 3.233 75 N HA 0.023 4.705 4.740 -0.097 0.000 0.244 75 N C 1.029 176.146 175.510 -0.655 0.000 1.007 75 N CA 0.935 53.662 53.050 -0.538 0.000 1.103 75 N CB 0.483 38.778 38.487 -0.320 0.000 1.573 75 N HN 0.861 nan 8.380 nan 0.000 0.694 76 G N 0.741 109.277 108.800 -0.439 0.000 2.175 76 G HA2 -0.216 3.686 3.960 -0.097 0.000 0.244 76 G HA3 -0.216 3.686 3.960 -0.097 0.000 0.244 76 G C -0.047 174.824 174.900 -0.048 0.000 0.982 76 G CA 0.651 45.615 45.100 -0.226 0.000 0.641 76 G HN 0.467 nan 8.290 nan 0.000 0.527 77 T N 2.621 117.136 114.554 -0.065 0.000 2.866 77 T HA 0.331 4.623 4.350 -0.097 0.000 0.293 77 T C 0.445 175.169 174.700 0.040 0.000 1.005 77 T CA 0.437 62.523 62.100 -0.023 0.000 1.162 77 T CB 0.826 69.661 68.868 -0.055 0.000 0.968 77 T HN 0.316 nan 8.240 nan 0.000 0.530 78 E N 2.811 123.044 120.200 0.055 0.000 2.354 78 E HA 0.354 4.646 4.350 -0.097 0.000 0.269 78 E C -0.084 176.566 176.600 0.083 0.000 1.036 78 E CA -0.188 56.271 56.400 0.098 0.000 0.876 78 E CB 0.971 30.720 29.700 0.082 0.000 1.009 78 E HN 0.485 nan 8.360 nan 0.000 0.416 79 L N 1.301 122.598 121.223 0.123 0.000 2.354 79 L HA 0.554 4.836 4.340 -0.097 0.000 0.269 79 L C 0.034 177.023 176.870 0.198 0.000 1.005 79 L CA -0.621 54.310 54.840 0.152 0.000 0.819 79 L CB 2.223 44.383 42.059 0.168 0.000 1.311 79 L HN 0.323 nan 8.230 nan 0.000 0.423 80 T N 2.606 117.275 114.554 0.191 0.000 2.933 80 T HA 0.578 4.870 4.350 -0.097 0.000 0.305 80 T C -1.521 173.271 174.700 0.153 0.000 1.092 80 T CA -0.411 61.773 62.100 0.139 0.000 1.008 80 T CB 2.291 71.211 68.868 0.087 0.000 1.102 80 T HN 0.286 nan 8.240 nan 0.000 0.469 81 L N 2.755 124.025 121.223 0.078 0.000 2.404 81 L HA 0.547 4.829 4.340 -0.097 0.000 0.272 81 L C 0.095 177.012 176.870 0.079 0.000 0.980 81 L CA -0.534 54.358 54.840 0.087 0.000 0.836 81 L CB 1.331 43.408 42.059 0.029 0.000 1.238 81 L HN 0.564 nan 8.230 nan 0.000 0.408 82 R N 4.247 124.805 120.500 0.097 0.000 3.247 82 R HA 0.071 4.353 4.340 -0.097 0.000 0.212 82 R C -1.095 175.275 176.300 0.117 0.000 1.604 82 R CA -0.186 55.969 56.100 0.090 0.000 1.279 82 R CB -0.313 30.024 30.300 0.062 0.000 1.277 82 R HN 0.705 nan 8.270 nan 0.000 0.669 83 Y N 1.118 121.436 120.300 0.031 0.000 2.336 83 Y HA -0.095 4.397 4.550 -0.097 0.000 0.331 83 Y C 1.649 177.582 175.900 0.055 0.000 1.211 83 Y CA 0.894 59.030 58.100 0.060 0.000 1.346 83 Y CB 1.383 39.910 38.460 0.112 0.000 1.271 83 Y HN 0.473 nan 8.280 nan 0.000 0.538 84 S N 1.377 116.674 115.700 -0.671 0.000 2.380 84 S HA -0.289 4.123 4.470 -0.097 0.000 0.229 84 S C 1.821 176.336 174.600 -0.141 0.000 1.050 84 S CA 2.712 60.659 58.200 -0.421 0.000 1.100 84 S CB -0.780 62.062 63.200 -0.596 0.000 0.984 84 S HN 0.942 nan 8.310 nan 0.000 0.434 85 T N -2.029 112.512 114.554 -0.022 0.000 3.113 85 T HA 0.531 4.823 4.350 -0.097 0.000 0.256 85 T C 0.749 175.532 174.700 0.138 0.000 1.131 85 T CA 0.584 62.734 62.100 0.084 0.000 1.074 85 T CB 0.220 69.154 68.868 0.110 0.000 0.944 85 T HN 0.794 nan 8.240 nan 0.000 0.516 86 G N -0.163 108.754 108.800 0.194 0.000 2.339 86 G HA2 0.367 4.269 3.960 -0.097 0.000 0.302 86 G HA3 0.367 4.269 3.960 -0.097 0.000 0.302 86 G C -1.076 173.938 174.900 0.190 0.000 1.425 86 G CA -0.935 44.266 45.100 0.169 0.000 0.899 86 G HN 0.091 nan 8.290 nan 0.000 0.619 87 T N 0.596 115.221 114.554 0.118 0.000 2.851 87 T HA 0.444 4.736 4.350 -0.097 0.000 0.298 87 T C 0.521 175.220 174.700 -0.002 0.000 0.977 87 T CA -0.037 62.106 62.100 0.072 0.000 1.126 87 T CB 1.156 70.054 68.868 0.050 0.000 0.916 87 T HN 0.640 nan 8.240 nan 0.000 0.529 88 V N 3.941 123.810 119.914 -0.075 0.000 2.383 88 V HA 0.527 4.589 4.120 -0.097 0.000 0.275 88 V C 0.341 176.293 176.094 -0.237 0.000 1.036 88 V CA -0.434 61.694 62.300 -0.286 0.000 0.889 88 V CB 1.388 32.865 31.823 -0.577 0.000 0.985 88 V HN 0.904 nan 8.190 nan 0.000 0.459 89 S N 3.379 118.950 115.700 -0.215 0.000 2.542 89 S HA 0.966 5.378 4.470 -0.097 0.000 0.293 89 S C -0.135 174.453 174.600 -0.020 0.000 1.089 89 S CA 0.304 58.461 58.200 -0.071 0.000 0.961 89 S CB 1.890 65.070 63.200 -0.033 0.000 1.062 89 S HN 1.222 nan 8.310 nan 0.000 0.483 90 G N 1.749 110.630 108.800 0.136 0.000 2.494 90 G HA2 0.610 4.512 3.960 -0.097 0.000 0.308 90 G HA3 0.610 4.512 3.960 -0.097 0.000 0.308 90 G C -1.712 173.334 174.900 0.242 0.000 1.263 90 G CA -0.386 44.821 45.100 0.178 0.000 0.840 90 G HN 1.164 nan 8.290 nan 0.000 0.479 91 F N -1.619 118.362 119.950 0.052 0.000 2.613 91 F HA 0.856 5.325 4.527 -0.096 0.000 0.314 91 F C -1.046 174.669 175.800 -0.142 0.000 1.075 91 F CA -1.558 56.424 58.000 -0.031 0.000 0.945 91 F CB 1.665 40.656 39.000 -0.016 0.000 1.310 91 F HN 0.493 nan 8.300 nan 0.000 0.467 92 L N 2.180 123.375 121.223 -0.048 0.000 2.349 92 L HA 0.657 4.939 4.340 -0.097 0.000 0.275 92 L C -0.398 176.303 176.870 -0.281 0.000 1.115 92 L CA 0.596 55.274 54.840 -0.270 0.000 0.820 92 L CB 1.067 42.995 42.059 -0.219 0.000 1.135 92 L HN 0.830 nan 8.230 nan 0.000 0.445 93 S N 3.002 118.337 115.700 -0.608 0.000 2.661 93 S HA 0.573 4.985 4.470 -0.097 0.000 0.285 93 S C -1.306 172.887 174.600 -0.679 0.000 1.138 93 S CA -0.648 57.197 58.200 -0.592 0.000 0.855 93 S CB 1.912 64.773 63.200 -0.565 0.000 1.136 93 S HN 0.634 nan 8.310 nan 0.000 0.484 94 Q N 1.061 120.621 119.800 -0.400 0.000 2.337 94 Q HA 0.587 4.869 4.340 -0.097 0.000 0.270 94 Q C -2.009 174.042 176.000 0.086 0.000 1.043 94 Q CA -0.431 55.282 55.803 -0.151 0.000 0.794 94 Q CB 1.510 30.160 28.738 -0.148 0.000 1.281 94 Q HN 0.668 nan 8.270 nan 0.000 0.446 95 D N 2.400 122.968 120.400 0.279 0.000 2.692 95 D HA 0.363 4.945 4.640 -0.097 0.000 0.290 95 D C -1.080 175.305 176.300 0.142 0.000 1.281 95 D CA -0.506 53.654 54.000 0.267 0.000 0.804 95 D CB 1.549 42.609 40.800 0.433 0.000 1.331 95 D HN 0.626 nan 8.370 nan 0.000 0.432 96 I N 1.883 122.520 120.570 0.111 0.000 2.396 96 I HA 0.267 4.379 4.170 -0.097 0.000 0.289 96 I C 0.195 176.319 176.117 0.011 0.000 1.056 96 I CA -0.130 61.203 61.300 0.056 0.000 1.365 96 I CB 0.557 38.595 38.000 0.064 0.000 1.407 96 I HN 0.141 nan 8.210 nan 0.000 0.509 97 I N 5.667 126.220 120.570 -0.029 0.000 2.412 97 I HA 0.287 4.399 4.170 -0.097 0.000 0.296 97 I C -0.102 176.008 176.117 -0.010 0.000 0.987 97 I CA -0.385 60.877 61.300 -0.064 0.000 1.180 97 I CB 1.890 39.805 38.000 -0.141 0.000 1.340 97 I HN 0.487 nan 8.210 nan 0.000 0.455 98 T N 5.673 120.235 114.554 0.014 0.000 2.758 98 T HA 0.522 4.814 4.350 -0.097 0.000 0.285 98 T C -0.355 174.378 174.700 0.054 0.000 0.981 98 T CA -0.463 61.657 62.100 0.035 0.000 0.965 98 T CB 1.443 70.338 68.868 0.045 0.000 0.927 98 T HN 0.227 nan 8.240 nan 0.000 0.448 99 V N 2.321 122.268 119.914 0.056 0.000 2.524 99 V HA 0.616 4.678 4.120 -0.097 0.000 0.297 99 V C 0.925 177.046 176.094 0.044 0.000 1.035 99 V CA -0.696 61.653 62.300 0.082 0.000 0.867 99 V CB 1.304 33.191 31.823 0.106 0.000 1.004 99 V HN 1.151 nan 8.190 nan 0.000 0.426 100 G N 3.391 112.212 108.800 0.036 0.000 2.321 100 G HA2 0.034 3.936 3.960 -0.097 0.000 0.287 100 G HA3 0.034 3.936 3.960 -0.097 0.000 0.287 100 G C 1.295 176.209 174.900 0.023 0.000 1.018 100 G CA 1.137 46.245 45.100 0.015 0.000 0.855 100 G HN 2.388 nan 8.290 nan 0.000 0.507 101 G N -1.546 107.273 108.800 0.031 0.000 2.234 101 G HA2 -0.297 3.605 3.960 -0.097 0.000 0.260 101 G HA3 -0.297 3.605 3.960 -0.097 0.000 0.260 101 G C 0.541 175.456 174.900 0.025 0.000 0.987 101 G CA 0.446 45.563 45.100 0.029 0.000 0.625 101 G HN 1.314 nan 8.290 nan 0.000 0.532 102 I N 2.607 123.190 120.570 0.023 0.000 2.529 102 I HA 0.400 4.512 4.170 -0.097 0.000 0.284 102 I C 1.047 177.173 176.117 0.016 0.000 1.082 102 I CA 0.385 61.695 61.300 0.016 0.000 1.406 102 I CB 1.232 39.240 38.000 0.012 0.000 1.405 102 I HN 0.274 nan 8.210 nan 0.000 0.548 103 T N 3.590 118.150 114.554 0.011 0.000 2.794 103 T HA 0.698 4.990 4.350 -0.097 0.000 0.280 103 T C -0.485 174.216 174.700 0.000 0.000 0.987 103 T CA -0.721 61.385 62.100 0.011 0.000 0.993 103 T CB 1.564 70.442 68.868 0.017 0.000 0.939 103 T HN 0.246 nan 8.240 nan 0.000 0.449 104 V N 2.709 122.622 119.914 -0.002 0.000 2.638 104 V HA 0.419 4.481 4.120 -0.097 0.000 0.306 104 V C 0.244 176.336 176.094 -0.004 0.000 1.052 104 V CA -0.951 61.343 62.300 -0.011 0.000 0.885 104 V CB 2.232 34.042 31.823 -0.021 0.000 0.999 104 V HN 1.082 nan 8.190 nan 0.000 0.424 105 T N 4.626 119.178 114.554 -0.003 0.000 2.727 105 T HA 0.424 4.716 4.350 -0.097 0.000 0.295 105 T C -0.295 174.406 174.700 0.001 0.000 0.915 105 T CA 0.111 62.216 62.100 0.007 0.000 1.066 105 T CB 0.597 69.466 68.868 0.002 0.000 0.891 105 T HN 0.670 nan 8.240 nan 0.000 0.516 106 Q N 3.436 123.250 119.800 0.024 0.000 2.372 106 Q HA 0.497 4.779 4.340 -0.097 0.000 0.273 106 Q C -1.092 174.951 176.000 0.071 0.000 1.078 106 Q CA -0.831 54.986 55.803 0.024 0.000 0.806 106 Q CB 1.105 29.845 28.738 0.004 0.000 1.332 106 Q HN 0.389 nan 8.270 nan 0.000 0.435 107 M N 4.578 124.173 119.600 -0.009 0.000 2.216 107 M HA 0.452 4.874 4.480 -0.097 0.000 0.356 107 M C -0.704 175.560 176.300 -0.060 0.000 1.205 107 M CA -0.174 55.072 55.300 -0.090 0.000 1.122 107 M CB -0.371 32.141 32.600 -0.146 0.000 1.571 107 M HN 0.669 nan 8.290 nan 0.000 0.464 108 F N -0.728 119.041 119.950 -0.301 0.000 2.662 108 F HA 0.867 5.336 4.527 -0.097 0.000 0.312 108 F C -0.124 175.393 175.800 -0.472 0.000 1.113 108 F CA -1.462 56.292 58.000 -0.409 0.000 0.951 108 F CB 1.075 39.832 39.000 -0.405 0.000 1.344 108 F HN 0.557 nan 8.300 nan 0.000 0.462 109 G N 0.856 109.370 108.800 -0.477 0.000 2.322 109 G HA2 0.482 4.384 3.960 -0.097 0.000 0.309 109 G HA3 0.482 4.384 3.960 -0.097 0.000 0.309 109 G C -1.315 173.458 174.900 -0.212 0.000 1.121 109 G CA -0.610 44.159 45.100 -0.553 0.000 0.886 109 G HN 0.702 nan 8.290 nan 0.000 0.447 110 E N 1.544 121.469 120.200 -0.458 0.000 2.115 110 E HA 0.248 4.540 4.350 -0.097 0.000 0.282 110 E C -0.335 176.118 176.600 -0.245 0.000 0.987 110 E CA -0.462 55.697 56.400 -0.403 0.000 0.797 110 E CB 2.119 31.302 29.700 -0.862 0.000 1.086 110 E HN 0.199 nan 8.360 nan 0.000 0.397 111 V N 3.343 123.233 119.914 -0.040 0.000 2.530 111 V HA 0.034 4.096 4.120 -0.097 0.000 0.282 111 V C 1.253 177.304 176.094 -0.071 0.000 1.048 111 V CA 0.304 62.564 62.300 -0.066 0.000 0.997 111 V CB 1.088 32.801 31.823 -0.184 0.000 0.987 111 V HN 0.876 nan 8.190 nan 0.000 0.477 112 T N 0.481 114.991 114.554 -0.073 0.000 2.975 112 T HA 0.349 4.641 4.350 -0.097 0.000 0.257 112 T C 0.208 174.718 174.700 -0.317 0.000 1.003 112 T CA -0.183 61.888 62.100 -0.047 0.000 0.932 112 T CB 0.245 69.190 68.868 0.128 0.000 1.087 112 T HN 0.670 nan 8.240 nan 0.000 0.512 113 E N 1.502 121.412 120.200 -0.484 0.000 2.321 113 E HA 0.624 4.916 4.350 -0.097 0.000 0.281 113 E C -1.147 175.096 176.600 -0.595 0.000 0.910 113 E CA -0.803 55.002 56.400 -0.991 0.000 0.770 113 E CB 2.534 31.795 29.700 -0.732 0.000 1.225 113 E HN 0.503 nan 8.360 nan 0.000 0.417 114 M N -0.202 119.088 119.600 -0.517 0.000 2.534 114 M HA 0.570 4.992 4.480 -0.097 0.000 0.280 114 M C -3.064 173.301 176.300 0.109 0.000 1.217 114 M CA -2.165 53.021 55.300 -0.190 0.000 0.893 114 M CB 2.172 34.566 32.600 -0.343 0.000 1.730 114 M HN 0.071 nan 8.290 nan 0.000 0.483 115 P HA 0.176 nan 4.420 nan 0.000 0.272 115 P C 0.239 177.687 177.300 0.247 0.000 1.223 115 P CA -0.001 63.248 63.100 0.249 0.000 0.784 115 P CB 0.855 32.684 31.700 0.215 0.000 0.923 116 A N 3.525 126.445 122.820 0.166 0.000 1.933 116 A HA -0.057 4.205 4.320 -0.097 0.000 0.218 116 A C 1.216 178.823 177.584 0.037 0.000 1.175 116 A CA 1.147 53.256 52.037 0.119 0.000 0.628 116 A CB -0.828 18.223 19.000 0.085 0.000 0.814 116 A HN 0.548 nan 8.150 nan 0.000 0.444 117 L N -0.018 121.194 121.223 -0.017 0.000 2.282 117 L HA 0.316 4.598 4.340 -0.097 0.000 0.288 117 L C -1.773 174.926 176.870 -0.285 0.000 1.033 117 L CA -1.786 52.982 54.840 -0.120 0.000 0.807 117 L CB 1.816 43.828 42.059 -0.078 0.000 1.209 117 L HN 0.090 nan 8.230 nan 0.000 0.423 118 P HA 0.048 nan 4.420 nan 0.000 0.261 118 P C 1.028 178.118 177.300 -0.349 0.000 1.268 118 P CA 0.241 63.096 63.100 -0.408 0.000 0.833 118 P CB 0.223 31.701 31.700 -0.371 0.000 1.231 119 F N 0.887 120.798 119.950 -0.066 0.000 2.407 119 F HA 0.008 4.475 4.527 -0.100 0.000 0.299 119 F C 2.554 178.347 175.800 -0.012 0.000 1.097 119 F CA 0.989 58.923 58.000 -0.110 0.000 1.422 119 F CB -1.280 37.623 39.000 -0.162 0.000 1.067 119 F HN -0.104 nan 8.300 nan 0.000 0.539 120 M N -0.474 119.217 119.600 0.152 0.000 2.296 120 M HA -0.068 4.354 4.480 -0.097 0.000 0.265 120 M C 1.217 177.535 176.300 0.030 0.000 1.064 120 M CA 1.868 57.248 55.300 0.133 0.000 1.109 120 M CB -0.686 31.981 32.600 0.112 0.000 1.396 120 M HN 0.181 nan 8.290 nan 0.000 0.430 121 L N 1.254 122.470 121.223 -0.013 0.000 2.554 121 L HA 0.289 4.571 4.340 -0.097 0.000 0.226 121 L C 1.321 178.149 176.870 -0.069 0.000 1.137 121 L CA -0.293 54.518 54.840 -0.048 0.000 0.863 121 L CB -0.770 41.266 42.059 -0.038 0.000 0.985 121 L HN 0.340 nan 8.230 nan 0.000 0.451 122 A N 0.394 123.134 122.820 -0.134 0.000 2.488 122 A HA 0.062 4.324 4.320 -0.097 0.000 0.249 122 A C 1.188 178.569 177.584 -0.339 0.000 1.083 122 A CA -0.206 51.559 52.037 -0.453 0.000 0.768 122 A CB 0.257 18.591 19.000 -1.110 0.000 1.017 122 A HN 0.191 nan 8.150 nan 0.000 0.496 123 E N 1.416 121.406 120.200 -0.350 0.000 2.285 123 E HA -0.017 4.275 4.350 -0.097 0.000 0.194 123 E C 0.176 176.488 176.600 -0.479 0.000 0.997 123 E CA 0.545 56.737 56.400 -0.347 0.000 0.845 123 E CB -0.222 29.287 29.700 -0.318 0.000 0.782 123 E HN 0.737 nan 8.360 nan 0.000 0.491 124 F N -0.245 119.416 119.950 -0.482 0.000 2.380 124 F HA 0.401 4.876 4.527 -0.087 0.000 0.321 124 F C 0.951 176.547 175.800 -0.339 0.000 1.103 124 F CA -1.001 56.703 58.000 -0.493 0.000 1.067 124 F CB 0.654 39.394 39.000 -0.433 0.000 1.265 124 F HN -0.355 nan 8.300 nan 0.000 0.517 125 D N -0.032 120.338 120.400 -0.050 0.000 2.355 125 D HA 0.283 4.865 4.640 -0.097 0.000 0.206 125 D C 0.757 177.013 176.300 -0.073 0.000 1.010 125 D CA 0.788 54.718 54.000 -0.118 0.000 0.875 125 D CB 0.965 41.903 40.800 0.230 0.000 0.966 125 D HN 0.782 nan 8.370 nan 0.000 0.512 126 G N -0.308 108.543 108.800 0.085 0.000 2.554 126 G HA2 0.473 4.375 3.960 -0.097 0.000 0.306 126 G HA3 0.473 4.375 3.960 -0.097 0.000 0.306 126 G C -1.832 173.077 174.900 0.014 0.000 1.320 126 G CA -0.425 44.679 45.100 0.007 0.000 0.800 126 G HN -0.063 nan 8.290 nan 0.000 0.481 127 V N -0.335 119.552 119.914 -0.045 0.000 2.760 127 V HA 0.608 4.670 4.120 -0.097 0.000 0.309 127 V C -0.616 175.392 176.094 -0.142 0.000 1.077 127 V CA -0.714 61.531 62.300 -0.091 0.000 0.910 127 V CB 1.847 33.698 31.823 0.047 0.000 1.008 127 V HN 0.647 nan 8.190 nan 0.000 0.424 128 V N 3.301 123.063 119.914 -0.254 0.000 2.313 128 V HA 0.583 4.645 4.120 -0.097 0.000 0.278 128 V C 0.829 176.869 176.094 -0.091 0.000 1.017 128 V CA -0.356 61.816 62.300 -0.214 0.000 0.823 128 V CB 1.534 33.159 31.823 -0.331 0.000 1.010 128 V HN 1.007 nan 8.190 nan 0.000 0.443 129 G N 5.124 113.896 108.800 -0.046 0.000 2.364 129 G HA2 0.399 4.301 3.960 -0.097 0.000 0.267 129 G HA3 0.399 4.301 3.960 -0.097 0.000 0.267 129 G C 0.453 175.352 174.900 -0.002 0.000 1.233 129 G CA -0.388 44.716 45.100 0.007 0.000 0.885 129 G HN 0.541 nan 8.290 nan 0.000 0.490 130 M N 2.851 122.447 119.600 -0.006 0.000 2.404 130 M HA 0.199 4.621 4.480 -0.097 0.000 0.271 130 M C 1.276 177.683 176.300 0.178 0.000 1.128 130 M CA -0.594 54.653 55.300 -0.089 0.000 0.982 130 M CB 0.347 32.722 32.600 -0.374 0.000 1.445 130 M HN 0.534 nan 8.290 nan 0.000 0.495 131 G N 0.132 109.065 108.800 0.222 0.000 2.535 131 G HA2 0.478 4.380 3.960 -0.097 0.000 0.282 131 G HA3 0.478 4.380 3.960 -0.097 0.000 0.282 131 G C -0.743 174.227 174.900 0.117 0.000 1.350 131 G CA -0.429 44.862 45.100 0.318 0.000 1.039 131 G HN 0.136 nan 8.290 nan 0.000 0.509 132 F N -1.273 118.676 119.950 -0.002 0.000 2.378 132 F HA 0.369 4.838 4.527 -0.097 0.000 0.325 132 F C 1.589 177.382 175.800 -0.011 0.000 1.097 132 F CA -0.613 57.364 58.000 -0.038 0.000 1.079 132 F CB 1.627 40.533 39.000 -0.156 0.000 1.240 132 F HN 0.291 nan 8.300 nan 0.000 0.519 133 I N 0.801 121.484 120.570 0.189 0.000 2.423 133 I HA -0.264 3.848 4.170 -0.097 0.000 0.254 133 I C 1.719 177.884 176.117 0.079 0.000 1.151 133 I CA 1.394 62.752 61.300 0.097 0.000 1.421 133 I CB -0.060 37.979 38.000 0.066 0.000 1.079 133 I HN 0.689 nan 8.210 nan 0.000 0.431 134 E N 0.450 120.704 120.200 0.090 0.000 2.219 134 E HA -0.270 4.022 4.350 -0.097 0.000 0.198 134 E C 1.604 178.225 176.600 0.036 0.000 0.998 134 E CA 1.253 57.672 56.400 0.033 0.000 0.818 134 E CB -0.033 29.653 29.700 -0.023 0.000 0.741 134 E HN 0.625 nan 8.360 nan 0.000 0.477 135 Q N -0.794 119.046 119.800 0.066 0.000 2.194 135 Q HA 0.339 4.621 4.340 -0.097 0.000 0.214 135 Q C -0.394 175.649 176.000 0.071 0.000 0.838 135 Q CA -0.174 55.671 55.803 0.069 0.000 0.972 135 Q CB 1.271 30.062 28.738 0.089 0.000 1.131 135 Q HN 0.091 nan 8.270 nan 0.000 0.498 136 A N 1.963 124.815 122.820 0.053 0.000 2.454 136 A HA 0.342 4.604 4.320 -0.097 0.000 0.260 136 A C 0.367 177.958 177.584 0.011 0.000 1.106 136 A CA -0.443 51.607 52.037 0.021 0.000 0.780 136 A CB -0.312 18.685 19.000 -0.005 0.000 1.044 136 A HN 0.487 nan 8.150 nan 0.000 0.498 137 I N 0.706 121.283 120.570 0.012 0.000 2.588 137 I HA 0.564 4.676 4.170 -0.097 0.000 0.283 137 I C 1.051 177.149 176.117 -0.031 0.000 1.119 137 I CA 0.617 61.929 61.300 0.021 0.000 1.419 137 I CB 0.649 38.703 38.000 0.089 0.000 1.394 137 I HN 1.180 nan 8.210 nan 0.000 0.562 138 G N 4.414 113.205 108.800 -0.016 0.000 2.168 138 G HA2 -0.391 3.511 3.960 -0.097 0.000 0.263 138 G HA3 -0.391 3.511 3.960 -0.097 0.000 0.263 138 G C 0.752 175.629 174.900 -0.039 0.000 0.977 138 G CA 0.455 45.535 45.100 -0.034 0.000 0.659 138 G HN 1.215 nan 8.290 nan 0.000 0.533 139 R N -2.031 118.453 120.500 -0.027 0.000 3.741 139 R HA -0.197 4.085 4.340 -0.097 0.000 0.292 139 R C 0.973 177.252 176.300 -0.036 0.000 1.176 139 R CA 1.733 57.820 56.100 -0.021 0.000 0.794 139 R CB -2.308 27.983 30.300 -0.014 0.000 1.213 139 R HN 1.956 nan 8.270 nan 0.000 0.494 140 V N -1.997 117.881 119.914 -0.060 0.000 2.775 140 V HA 0.448 4.510 4.120 -0.097 0.000 0.299 140 V C 0.671 176.731 176.094 -0.057 0.000 1.062 140 V CA 0.109 62.365 62.300 -0.074 0.000 1.063 140 V CB 1.586 33.339 31.823 -0.118 0.000 0.994 140 V HN 0.215 nan 8.190 nan 0.000 0.483 141 T N 7.237 121.760 114.554 -0.051 0.000 2.817 141 T HA 0.286 4.578 4.350 -0.097 0.000 0.295 141 T C -2.251 172.428 174.700 -0.036 0.000 0.958 141 T CA -0.118 61.962 62.100 -0.034 0.000 1.157 141 T CB 0.453 69.301 68.868 -0.034 0.000 0.898 141 T HN 0.784 nan 8.240 nan 0.000 0.536 142 P HA 0.190 nan 4.420 nan 0.000 0.270 142 P C 1.162 178.459 177.300 -0.005 0.000 1.223 142 P CA -0.455 62.637 63.100 -0.012 0.000 0.785 142 P CB 0.621 32.333 31.700 0.019 0.000 0.923 143 I N 0.950 121.519 120.570 -0.003 0.000 2.286 143 I HA -0.265 3.847 4.170 -0.097 0.000 0.248 143 I C 1.819 177.957 176.117 0.035 0.000 1.115 143 I CA 1.476 62.779 61.300 0.004 0.000 1.392 143 I CB -0.185 37.816 38.000 0.001 0.000 1.065 143 I HN 0.211 nan 8.210 nan 0.000 0.418 144 F N 1.834 121.732 119.950 -0.086 0.000 2.186 144 F HA -0.226 4.243 4.527 -0.096 0.000 0.299 144 F C 1.914 177.700 175.800 -0.024 0.000 1.090 144 F CA 1.841 59.796 58.000 -0.075 0.000 1.307 144 F CB -0.430 38.499 39.000 -0.118 0.000 1.019 144 F HN 0.155 nan 8.300 nan 0.000 0.489 145 D N -0.112 120.277 120.400 -0.019 0.000 2.123 145 D HA -0.191 4.391 4.640 -0.097 0.000 0.196 145 D C 1.954 178.176 176.300 -0.129 0.000 0.992 145 D CA 1.258 55.212 54.000 -0.078 0.000 0.833 145 D CB -0.432 40.359 40.800 -0.015 0.000 0.954 145 D HN 0.223 nan 8.370 nan 0.000 0.455 146 N N 0.122 118.762 118.700 -0.101 0.000 2.244 146 N HA -0.056 4.626 4.740 -0.097 0.000 0.183 146 N C 1.907 177.337 175.510 -0.134 0.000 1.016 146 N CA 0.461 53.454 53.050 -0.095 0.000 0.866 146 N CB -0.047 38.404 38.487 -0.061 0.000 0.980 146 N HN 0.296 nan 8.380 nan 0.000 0.430 147 I N 0.832 121.279 120.570 -0.204 0.000 2.286 147 I HA -0.163 3.949 4.170 -0.097 0.000 0.245 147 I C 2.033 177.957 176.117 -0.323 0.000 1.104 147 I CA 0.658 61.806 61.300 -0.253 0.000 1.397 147 I CB -0.150 37.686 38.000 -0.273 0.000 1.072 147 I HN 0.008 nan 8.210 nan 0.000 0.417 148 I N 0.813 121.105 120.570 -0.463 0.000 2.208 148 I HA -0.326 3.786 4.170 -0.097 0.000 0.245 148 I C 2.705 178.719 176.117 -0.172 0.000 1.097 148 I CA 1.905 63.002 61.300 -0.339 0.000 1.363 148 I CB -0.367 37.452 38.000 -0.303 0.000 1.051 148 I HN 0.346 nan 8.210 nan 0.000 0.413 149 S N -0.018 115.598 115.700 -0.140 0.000 2.453 149 S HA -0.170 4.242 4.470 -0.097 0.000 0.231 149 S C 1.790 176.348 174.600 -0.071 0.000 1.005 149 S CA 0.614 58.763 58.200 -0.085 0.000 0.949 149 S CB -0.319 62.840 63.200 -0.069 0.000 0.774 149 S HN 0.515 nan 8.310 nan 0.000 0.510 150 Q N 0.767 120.518 119.800 -0.083 0.000 2.369 150 Q HA 0.177 4.459 4.340 -0.097 0.000 0.206 150 Q C 1.337 177.307 176.000 -0.050 0.000 0.963 150 Q CA 0.331 56.098 55.803 -0.059 0.000 0.894 150 Q CB -0.480 28.223 28.738 -0.057 0.000 0.965 150 Q HN 0.812 nan 8.270 nan 0.000 0.475 151 G N 1.035 109.799 108.800 -0.060 0.000 2.273 151 G HA2 -0.275 3.627 3.960 -0.097 0.000 0.280 151 G HA3 -0.275 3.627 3.960 -0.097 0.000 0.280 151 G C 0.689 175.571 174.900 -0.030 0.000 1.047 151 G CA 0.504 45.579 45.100 -0.042 0.000 0.869 151 G HN 0.394 nan 8.290 nan 0.000 0.502 152 V N -3.135 116.757 119.914 -0.037 0.000 2.949 152 V HA 0.481 4.543 4.120 -0.097 0.000 0.245 152 V C 1.586 177.677 176.094 -0.004 0.000 1.086 152 V CA 0.510 62.798 62.300 -0.019 0.000 1.097 152 V CB -0.146 31.665 31.823 -0.020 0.000 0.762 152 V HN 0.358 nan 8.190 nan 0.000 0.470 153 L N 1.603 122.821 121.223 -0.008 0.000 2.397 153 L HA 0.279 4.561 4.340 -0.097 0.000 0.271 153 L C 1.785 178.676 176.870 0.036 0.000 1.148 153 L CA 0.070 54.928 54.840 0.029 0.000 0.825 153 L CB 0.944 43.033 42.059 0.050 0.000 1.117 153 L HN 0.207 nan 8.230 nan 0.000 0.456 154 K N 2.125 122.556 120.400 0.050 0.000 2.044 154 K HA -0.159 4.103 4.320 -0.097 0.000 0.210 154 K C 0.154 176.782 176.600 0.048 0.000 1.049 154 K CA 1.580 57.894 56.287 0.045 0.000 0.927 154 K CB 0.280 32.811 32.500 0.052 0.000 0.713 154 K HN 0.786 nan 8.250 nan 0.000 0.443 155 E N -0.913 119.330 120.200 0.071 0.000 2.433 155 E HA 0.185 4.477 4.350 -0.097 0.000 0.278 155 E C -1.396 175.285 176.600 0.136 0.000 0.976 155 E CA -0.977 55.467 56.400 0.074 0.000 0.793 155 E CB 1.015 30.745 29.700 0.051 0.000 1.311 155 E HN -0.101 nan 8.360 nan 0.000 0.460 156 D N 1.533 122.018 120.400 0.140 0.000 2.801 156 D HA 0.182 4.764 4.640 -0.097 0.000 0.232 156 D C -0.335 176.178 176.300 0.356 0.000 1.128 156 D CA 0.279 54.434 54.000 0.257 0.000 1.003 156 D CB 0.321 41.227 40.800 0.176 0.000 1.110 156 D HN 0.391 nan 8.370 nan 0.000 0.477 157 V N -1.532 118.594 119.914 0.353 0.000 3.114 157 V HA 0.879 4.941 4.120 -0.097 0.000 0.308 157 V C -1.031 175.135 176.094 0.121 0.000 1.168 157 V CA -1.184 61.183 62.300 0.112 0.000 1.015 157 V CB 2.227 34.027 31.823 -0.038 0.000 1.050 157 V HN 0.030 nan 8.190 nan 0.000 0.433 158 F N 0.675 120.519 119.950 -0.177 0.000 2.626 158 F HA 0.993 5.462 4.527 -0.097 0.000 0.311 158 F C -0.323 175.446 175.800 -0.052 0.000 1.088 158 F CA -0.321 57.554 58.000 -0.208 0.000 0.949 158 F CB 1.536 40.212 39.000 -0.539 0.000 1.322 158 F HN 0.911 nan 8.300 nan 0.000 0.461 159 S N 0.522 116.303 115.700 0.135 0.000 2.595 159 S HA 0.837 5.249 4.470 -0.097 0.000 0.281 159 S C -1.784 172.795 174.600 -0.035 0.000 1.117 159 S CA -0.705 57.551 58.200 0.095 0.000 0.873 159 S CB 2.017 65.290 63.200 0.121 0.000 1.108 159 S HN 0.561 nan 8.310 nan 0.000 0.477 160 F N 1.362 121.080 119.950 -0.386 0.000 2.518 160 F HA 0.529 4.996 4.527 -0.099 0.000 0.323 160 F C -0.829 174.538 175.800 -0.722 0.000 1.129 160 F CA -0.778 56.949 58.000 -0.456 0.000 0.920 160 F CB 1.771 40.494 39.000 -0.462 0.000 1.160 160 F HN 0.776 nan 8.300 nan 0.000 0.440 161 Y N 4.449 124.513 120.300 -0.394 0.000 2.328 161 Y HA 0.557 5.050 4.550 -0.095 0.000 0.337 161 Y C -1.883 174.079 175.900 0.103 0.000 0.966 161 Y CA -1.249 56.756 58.100 -0.159 0.000 1.136 161 Y CB 0.576 39.057 38.460 0.036 0.000 1.170 161 Y HN 0.413 nan 8.280 nan 0.000 0.470 162 Y N 5.113 125.059 120.300 -0.591 0.000 2.328 162 Y HA 0.318 4.813 4.550 -0.092 0.000 0.336 162 Y C 0.190 175.695 175.900 -0.658 0.000 0.960 162 Y CA -1.646 56.050 58.100 -0.674 0.000 1.134 162 Y CB 1.325 39.307 38.460 -0.796 0.000 1.166 162 Y HN 0.707 nan 8.280 nan 0.000 0.464 163 N N 2.045 120.546 118.700 -0.333 0.000 2.463 163 N HA 0.298 4.980 4.740 -0.097 0.000 0.270 163 N C -0.316 175.213 175.510 0.032 0.000 1.205 163 N CA -0.703 52.288 53.050 -0.099 0.000 0.974 163 N CB 0.918 39.439 38.487 0.056 0.000 1.197 163 N HN 0.560 nan 8.380 nan 0.000 0.504 164 R N 0.973 121.394 120.500 -0.132 0.000 2.643 164 R HA -0.016 4.266 4.340 -0.097 0.000 0.270 164 R C -0.600 175.695 176.300 -0.008 0.000 1.061 164 R CA -0.301 55.748 56.100 -0.084 0.000 1.107 164 R CB 0.298 30.477 30.300 -0.203 0.000 0.999 164 R HN 0.550 nan 8.270 nan 0.000 0.460 165 D N 0.694 121.101 120.400 0.011 0.000 2.450 165 D HA 0.013 4.595 4.640 -0.097 0.000 0.247 165 D C -0.475 175.826 176.300 0.001 0.000 1.162 165 D CA 0.779 54.770 54.000 -0.015 0.000 0.879 165 D CB 0.881 41.660 40.800 -0.034 0.000 1.163 165 D HN 0.296 nan 8.370 nan 0.000 0.472 172 L N 3.266 124.591 121.223 0.171 0.000 2.462 172 L HA 0.442 4.724 4.340 -0.097 0.000 0.272 172 L C 1.749 178.718 176.870 0.165 0.000 1.166 172 L CA 1.229 56.167 54.840 0.164 0.000 0.880 172 L CB 0.629 42.808 42.059 0.201 0.000 1.142 172 L HN 0.668 nan 8.230 nan 0.000 0.473 173 G N 2.714 111.565 108.800 0.085 0.000 2.432 173 G HA2 0.290 4.192 3.960 -0.097 0.000 0.219 173 G HA3 0.290 4.192 3.960 -0.097 0.000 0.219 173 G C 0.581 175.553 174.900 0.120 0.000 1.135 173 G CA 0.764 45.894 45.100 0.049 0.000 0.767 173 G HN 0.995 nan 8.290 nan 0.000 0.550 174 G N -2.162 106.720 108.800 0.137 0.000 2.342 174 G HA2 0.507 4.409 3.960 -0.097 0.000 0.297 174 G HA3 0.507 4.409 3.960 -0.097 0.000 0.297 174 G C -1.999 173.011 174.900 0.183 0.000 1.313 174 G CA -0.275 44.923 45.100 0.162 0.000 0.830 174 G HN 0.407 nan 8.290 nan 0.000 0.506 175 Q N -0.580 119.323 119.800 0.172 0.000 2.327 175 Q HA 0.533 4.815 4.340 -0.097 0.000 0.265 175 Q C -1.996 173.935 176.000 -0.116 0.000 0.993 175 Q CA -0.766 55.063 55.803 0.043 0.000 0.885 175 Q CB 2.573 31.351 28.738 0.066 0.000 1.379 175 Q HN 0.798 nan 8.270 nan 0.000 0.408 176 I N 3.779 124.162 120.570 -0.311 0.000 2.378 176 I HA 0.511 4.623 4.170 -0.097 0.000 0.291 176 I C -1.296 174.644 176.117 -0.294 0.000 0.992 176 I CA -0.841 60.121 61.300 -0.563 0.000 1.154 176 I CB 1.442 38.794 38.000 -1.080 0.000 1.315 176 I HN 0.437 nan 8.210 nan 0.000 0.448 177 V N 8.160 127.989 119.914 -0.142 0.000 2.398 177 V HA 0.357 4.419 4.120 -0.097 0.000 0.286 177 V C 0.024 176.133 176.094 0.024 0.000 1.026 177 V CA -0.588 61.712 62.300 0.001 0.000 0.868 177 V CB 1.475 33.377 31.823 0.131 0.000 0.982 177 V HN 0.549 nan 8.190 nan 0.000 0.443 178 L N 4.717 125.969 121.223 0.049 0.000 2.264 178 L HA 0.685 4.967 4.340 -0.097 0.000 0.289 178 L C 1.184 178.177 176.870 0.205 0.000 1.044 178 L CA 0.276 55.221 54.840 0.174 0.000 0.807 178 L CB 1.054 43.217 42.059 0.172 0.000 1.192 178 L HN 0.940 nan 8.230 nan 0.000 0.425 179 G N 2.026 110.991 108.800 0.276 0.000 2.179 179 G HA2 -0.037 3.865 3.960 -0.097 0.000 0.220 179 G HA3 -0.037 3.865 3.960 -0.097 0.000 0.220 179 G C 0.217 175.202 174.900 0.143 0.000 0.990 179 G CA -0.188 45.036 45.100 0.207 0.000 0.646 179 G HN 1.187 nan 8.290 nan 0.000 0.517 180 G N -1.570 107.310 108.800 0.134 0.000 2.364 180 G HA2 0.689 4.591 3.960 -0.097 0.000 0.286 180 G HA3 0.689 4.591 3.960 -0.097 0.000 0.286 180 G C -0.972 174.016 174.900 0.147 0.000 1.241 180 G CA 0.740 45.906 45.100 0.109 0.000 0.887 180 G HN 1.202 nan 8.290 nan 0.000 0.484 181 S N -0.396 115.426 115.700 0.204 0.000 2.599 181 S HA 0.639 5.051 4.470 -0.097 0.000 0.287 181 S C -1.847 172.967 174.600 0.358 0.000 1.105 181 S CA -0.534 57.890 58.200 0.374 0.000 0.899 181 S CB 2.125 65.570 63.200 0.409 0.000 1.100 181 S HN 0.648 nan 8.310 nan 0.000 0.482 182 D N 1.592 122.225 120.400 0.387 0.000 2.427 182 D HA 0.408 4.991 4.640 -0.097 0.000 0.226 182 D C -1.917 174.313 176.300 -0.117 0.000 1.076 182 D CA -2.268 51.833 54.000 0.169 0.000 0.849 182 D CB 1.519 42.472 40.800 0.256 0.000 1.052 182 D HN 0.035 nan 8.370 nan 0.000 0.515 183 P HA -0.077 nan 4.420 nan 0.000 0.230 183 P C 1.157 178.000 177.300 -0.761 0.000 1.158 183 P CA 0.523 63.075 63.100 -0.913 0.000 0.769 183 P CB 0.421 31.799 31.700 -0.537 0.000 0.807 184 Q N -0.865 118.591 119.800 -0.573 0.000 2.291 184 Q HA -0.154 4.128 4.340 -0.097 0.000 0.206 184 Q C 0.931 176.441 176.000 -0.818 0.000 0.976 184 Q CA 1.456 56.861 55.803 -0.664 0.000 0.875 184 Q CB -0.704 27.610 28.738 -0.707 0.000 0.927 184 Q HN 0.615 nan 8.270 nan 0.000 0.450 185 H N -1.913 116.894 119.070 -0.437 0.000 2.784 185 H HA 0.158 4.657 4.556 -0.095 0.000 0.273 185 H C -0.580 174.566 175.328 -0.304 0.000 1.112 185 H CA -0.372 55.392 56.048 -0.472 0.000 1.162 185 H CB 0.405 29.819 29.762 -0.579 0.000 1.586 185 H HN 0.158 nan 8.280 nan 0.000 0.548 186 Y N -0.803 119.265 120.300 -0.385 0.000 2.615 186 Y HA 0.537 5.029 4.550 -0.097 0.000 0.341 186 Y C -1.058 174.666 175.900 -0.294 0.000 1.089 186 Y CA -1.576 56.308 58.100 -0.359 0.000 1.049 186 Y CB 1.379 39.477 38.460 -0.604 0.000 1.296 186 Y HN 0.045 nan 8.280 nan 0.000 0.470 187 E N 1.016 121.187 120.200 -0.049 0.000 2.359 187 E HA 0.675 4.967 4.350 -0.097 0.000 0.266 187 E C 0.202 176.811 176.600 0.015 0.000 0.920 187 E CA -0.968 55.378 56.400 -0.089 0.000 0.788 187 E CB 2.172 31.820 29.700 -0.087 0.000 1.279 187 E HN 1.378 nan 8.360 nan 0.000 0.438 188 G N 1.571 110.363 108.800 -0.014 0.000 2.575 188 G HA2 -0.259 3.643 3.960 -0.097 0.000 0.267 188 G HA3 -0.259 3.643 3.960 -0.097 0.000 0.267 188 G C -0.709 174.205 174.900 0.024 0.000 1.264 188 G CA -0.012 45.092 45.100 0.005 0.000 0.935 188 G HN 0.680 nan 8.290 nan 0.000 0.568 189 N N -0.457 118.233 118.700 -0.016 0.000 2.319 189 N HA 0.606 5.288 4.740 -0.097 0.000 0.305 189 N C -0.599 174.834 175.510 -0.129 0.000 1.103 189 N CA -0.555 52.483 53.050 -0.020 0.000 0.815 189 N CB 1.242 39.775 38.487 0.075 0.000 1.288 189 N HN 0.301 nan 8.380 nan 0.000 0.493 190 F N 0.738 120.644 119.950 -0.072 0.000 2.529 190 F HA 0.069 4.538 4.527 -0.097 0.000 0.365 190 F C 1.177 176.895 175.800 -0.136 0.000 1.102 190 F CA 0.238 58.090 58.000 -0.247 0.000 1.271 190 F CB 0.277 38.947 39.000 -0.550 0.000 1.120 190 F HN 0.446 nan 8.300 nan 0.000 0.579 191 H N 2.592 121.641 119.070 -0.035 0.000 2.529 191 H HA 0.501 4.999 4.556 -0.097 0.000 0.348 191 H C -1.609 173.610 175.328 -0.182 0.000 1.152 191 H CA -0.912 55.151 56.048 0.026 0.000 1.202 191 H CB 0.867 30.717 29.762 0.146 0.000 1.562 191 H HN 0.479 nan 8.280 nan 0.000 0.515 192 Y N 3.027 122.922 120.300 -0.674 0.000 2.468 192 Y HA 0.470 4.962 4.550 -0.096 0.000 0.342 192 Y C -0.664 174.942 175.900 -0.491 0.000 1.021 192 Y CA -0.991 56.834 58.100 -0.457 0.000 1.079 192 Y CB 1.438 39.716 38.460 -0.304 0.000 1.226 192 Y HN 0.444 nan 8.280 nan 0.000 0.460 193 I N 1.748 122.263 120.570 -0.092 0.000 2.465 193 I HA 0.274 4.386 4.170 -0.097 0.000 0.291 193 I C -0.630 175.491 176.117 0.005 0.000 1.014 193 I CA -0.682 60.610 61.300 -0.012 0.000 1.093 193 I CB 1.568 39.598 38.000 0.051 0.000 1.267 193 I HN 0.556 nan 8.210 nan 0.000 0.431 194 N N 5.239 123.948 118.700 0.016 0.000 2.518 194 N HA 0.379 5.061 4.740 -0.097 0.000 0.266 194 N C -0.735 174.789 175.510 0.023 0.000 1.196 194 N CA -0.653 52.407 53.050 0.016 0.000 0.947 194 N CB 0.688 39.177 38.487 0.003 0.000 1.098 194 N HN 0.397 nan 8.380 nan 0.000 0.450 195 L N 2.600 123.839 121.223 0.026 0.000 2.485 195 L HA 0.004 4.286 4.340 -0.097 0.000 0.275 195 L C 1.569 178.423 176.870 -0.027 0.000 1.207 195 L CA -0.095 54.749 54.840 0.007 0.000 0.855 195 L CB 0.391 42.424 42.059 -0.043 0.000 1.114 195 L HN 0.638 nan 8.230 nan 0.000 0.485 196 I N 1.602 122.156 120.570 -0.027 0.000 2.163 196 I HA -0.244 3.868 4.170 -0.097 0.000 0.243 196 I C 0.825 176.900 176.117 -0.069 0.000 1.085 196 I CA 1.724 63.002 61.300 -0.036 0.000 1.347 196 I CB -0.213 37.772 38.000 -0.024 0.000 1.044 196 I HN 0.675 nan 8.210 nan 0.000 0.408 197 K N -1.206 119.124 120.400 -0.117 0.000 2.551 197 K HA 0.377 4.639 4.320 -0.097 0.000 0.269 197 K C -0.503 175.913 176.600 -0.307 0.000 0.949 197 K CA -0.757 55.429 56.287 -0.167 0.000 0.849 197 K CB 1.259 33.672 32.500 -0.146 0.000 1.411 197 K HN -0.273 nan 8.250 nan 0.000 0.432 198 T N 0.043 114.393 114.554 -0.340 0.000 2.937 198 T HA 0.319 4.612 4.350 -0.097 0.000 0.316 198 T C 1.187 175.404 174.700 -0.805 0.000 1.079 198 T CA 2.118 63.858 62.100 -0.600 0.000 1.131 198 T CB -0.165 68.510 68.868 -0.322 0.000 1.000 198 T HN 1.042 nan 8.240 nan 0.000 0.549 199 G N 2.073 109.896 108.800 -1.627 0.000 2.259 199 G HA2 -0.138 3.764 3.960 -0.097 0.000 0.217 199 G HA3 -0.138 3.764 3.960 -0.097 0.000 0.217 199 G C -0.149 174.283 174.900 -0.780 0.000 1.001 199 G CA -0.020 44.460 45.100 -1.032 0.000 0.627 199 G HN 1.141 nan 8.290 nan 0.000 0.501 200 V N -0.579 118.844 119.914 -0.818 0.000 2.733 200 V HA 0.509 4.571 4.120 -0.097 0.000 0.306 200 V C -0.435 175.555 176.094 -0.173 0.000 1.084 200 V CA -0.867 61.266 62.300 -0.279 0.000 0.905 200 V CB 1.624 33.377 31.823 -0.116 0.000 1.010 200 V HN 0.326 nan 8.190 nan 0.000 0.424 201 W N 3.461 124.897 121.300 0.227 0.000 1.371 201 W HA 0.445 5.047 4.660 -0.096 0.000 0.482 201 W C 0.575 177.176 176.519 0.137 0.000 0.640 201 W CA 0.159 57.654 57.345 0.250 0.000 2.164 201 W CB 0.180 29.821 29.460 0.303 0.000 1.613 201 W HN 0.585 nan 8.180 nan 0.000 0.212 202 Q N 2.882 122.825 119.800 0.239 0.000 2.331 202 Q HA 0.580 4.862 4.340 -0.097 0.000 0.272 202 Q C -0.605 175.451 176.000 0.093 0.000 1.062 202 Q CA -0.797 55.094 55.803 0.145 0.000 0.806 202 Q CB 1.882 30.674 28.738 0.089 0.000 1.312 202 Q HN 0.441 nan 8.270 nan 0.000 0.431 203 I N -0.968 119.650 120.570 0.079 0.000 3.002 203 I HA 0.522 4.634 4.170 -0.097 0.000 0.310 203 I C -0.606 175.534 176.117 0.037 0.000 1.087 203 I CA -1.268 60.064 61.300 0.052 0.000 1.017 203 I CB 2.040 40.072 38.000 0.053 0.000 1.226 203 I HN 0.423 nan 8.210 nan 0.000 0.443 204 Q N 2.968 122.785 119.800 0.028 0.000 2.332 204 Q HA 0.365 4.647 4.340 -0.097 0.000 0.263 204 Q C -0.928 175.077 176.000 0.009 0.000 0.979 204 Q CA 0.172 55.986 55.803 0.018 0.000 0.885 204 Q CB 1.646 30.390 28.738 0.009 0.000 1.218 204 Q HN 0.724 nan 8.270 nan 0.000 0.405 205 M N 2.380 121.976 119.600 -0.007 0.000 2.383 205 M HA 0.231 4.653 4.480 -0.097 0.000 0.325 205 M C 0.086 176.359 176.300 -0.046 0.000 1.092 205 M CA -0.170 55.110 55.300 -0.033 0.000 0.961 205 M CB 1.139 33.680 32.600 -0.097 0.000 1.672 205 M HN 0.393 nan 8.290 nan 0.000 0.438 206 K N 2.204 122.563 120.400 -0.068 0.000 2.354 206 K HA 0.439 4.701 4.320 -0.097 0.000 0.194 206 K C 0.230 176.792 176.600 -0.065 0.000 1.038 206 K CA 0.072 56.282 56.287 -0.128 0.000 1.052 206 K CB 0.991 33.260 32.500 -0.384 0.000 0.861 206 K HN 0.844 nan 8.250 nan 0.000 0.535 207 G N 0.301 109.087 108.800 -0.024 0.000 2.404 207 G HA2 0.283 4.185 3.960 -0.097 0.000 0.298 207 G HA3 0.283 4.185 3.960 -0.097 0.000 0.298 207 G C -1.871 172.959 174.900 -0.117 0.000 1.577 207 G CA -0.794 44.285 45.100 -0.035 0.000 0.847 207 G HN -0.129 nan 8.290 nan 0.000 0.598 208 V N 1.055 120.849 119.914 -0.201 0.000 2.444 208 V HA 0.675 4.737 4.120 -0.097 0.000 0.294 208 V C 0.157 176.087 176.094 -0.273 0.000 1.022 208 V CA -0.659 61.408 62.300 -0.389 0.000 0.850 208 V CB 1.478 32.970 31.823 -0.552 0.000 0.992 208 V HN 0.796 nan 8.190 nan 0.000 0.426 209 S N 3.529 119.051 115.700 -0.295 0.000 2.509 209 S HA 0.679 5.091 4.470 -0.097 0.000 0.297 209 S C -0.346 174.140 174.600 -0.189 0.000 1.118 209 S CA -0.575 57.514 58.200 -0.186 0.000 1.074 209 S CB 1.938 65.054 63.200 -0.141 0.000 1.038 209 S HN 0.451 nan 8.310 nan 0.000 0.498 210 V N 3.244 123.088 119.914 -0.117 0.000 2.357 210 V HA 0.689 4.751 4.120 -0.097 0.000 0.284 210 V C 0.979 177.045 176.094 -0.047 0.000 1.018 210 V CA 0.424 62.673 62.300 -0.084 0.000 0.841 210 V CB 0.196 31.980 31.823 -0.065 0.000 0.991 210 V HN 1.238 nan 8.190 nan 0.000 0.437 211 G N 5.463 114.246 108.800 -0.029 0.000 2.556 211 G HA2 -0.298 3.604 3.960 -0.097 0.000 0.283 211 G HA3 -0.298 3.604 3.960 -0.097 0.000 0.283 211 G C 1.035 175.918 174.900 -0.029 0.000 1.177 211 G CA 0.461 45.553 45.100 -0.014 0.000 0.978 211 G HN 0.709 nan 8.290 nan 0.000 0.554 212 S N 0.746 116.431 115.700 -0.025 0.000 2.562 212 S HA 0.439 4.851 4.470 -0.097 0.000 0.221 212 S C 0.678 175.258 174.600 -0.034 0.000 0.975 212 S CA 1.169 59.352 58.200 -0.029 0.000 0.918 212 S CB -0.047 63.140 63.200 -0.021 0.000 0.772 212 S HN 0.850 nan 8.310 nan 0.000 0.531 213 S N 1.020 116.699 115.700 -0.036 0.000 2.542 213 S HA 0.404 4.816 4.470 -0.097 0.000 0.293 213 S C -0.284 174.290 174.600 -0.043 0.000 1.089 213 S CA -0.773 57.407 58.200 -0.033 0.000 0.961 213 S CB 1.813 65.000 63.200 -0.022 0.000 1.062 213 S HN 0.109 nan 8.310 nan 0.000 0.483 214 T N 2.325 116.858 114.554 -0.036 0.000 2.901 214 T HA 0.253 4.545 4.350 -0.097 0.000 0.301 214 T C 0.905 175.587 174.700 -0.030 0.000 1.012 214 T CA -0.090 61.986 62.100 -0.039 0.000 1.135 214 T CB 0.472 69.329 68.868 -0.018 0.000 0.936 214 T HN 0.562 nan 8.240 nan 0.000 0.539 215 L N 2.980 124.181 121.223 -0.037 0.000 2.806 215 L HA 0.528 4.810 4.340 -0.097 0.000 0.242 215 L C -0.547 176.328 176.870 0.008 0.000 1.068 215 L CA 0.348 55.178 54.840 -0.016 0.000 0.923 215 L CB 0.494 42.539 42.059 -0.024 0.000 1.364 215 L HN 0.465 nan 8.230 nan 0.000 0.511 216 L N -1.622 119.605 121.223 0.007 0.000 2.333 216 L HA 0.309 4.591 4.340 -0.097 0.000 0.263 216 L C 0.356 177.251 176.870 0.042 0.000 1.014 216 L CA -0.836 54.044 54.840 0.067 0.000 0.820 216 L CB 1.973 44.133 42.059 0.169 0.000 1.352 216 L HN 0.044 nan 8.230 nan 0.000 0.421 217 c N 0.909 119.565 118.600 0.093 0.000 4.456 217 c HA -0.146 4.366 4.570 -0.097 0.000 0.288 217 c C 2.002 176.108 174.090 0.026 0.000 1.374 217 c CA 0.759 57.132 56.329 0.072 0.000 1.956 217 c CB -1.633 40.887 42.510 0.018 0.000 1.255 217 c HN 1.037 nan 8.230 nan 0.000 0.788 218 E N -0.167 120.048 120.200 0.025 0.000 2.153 218 E HA -0.166 4.126 4.350 -0.097 0.000 0.194 218 E C 1.057 177.662 176.600 0.009 0.000 0.988 218 E CA 1.830 58.237 56.400 0.012 0.000 0.811 218 E CB -0.428 29.280 29.700 0.013 0.000 0.746 218 E HN 0.814 nan 8.360 nan 0.000 0.466 219 D N 1.174 121.586 120.400 0.019 0.000 2.325 219 D HA 0.207 4.789 4.640 -0.097 0.000 0.225 219 D C 0.581 176.892 176.300 0.017 0.000 1.096 219 D CA 0.821 54.831 54.000 0.016 0.000 0.844 219 D CB 0.470 41.283 40.800 0.022 0.000 0.925 219 D HN 0.283 nan 8.370 nan 0.000 0.513 220 G N 0.751 109.561 108.800 0.016 0.000 2.705 220 G HA2 -0.093 3.809 3.960 -0.097 0.000 0.686 220 G HA3 -0.093 3.809 3.960 -0.097 0.000 0.686 220 G C -0.077 174.855 174.900 0.053 0.000 1.285 220 G CA -0.719 44.391 45.100 0.016 0.000 0.800 220 G HN 0.448 nan 8.290 nan 0.000 0.611 221 c N -0.250 118.387 118.600 0.061 0.000 3.272 221 c HA 0.877 5.389 4.570 -0.097 0.000 0.363 221 c C -0.264 173.889 174.090 0.105 0.000 1.514 221 c CA -1.315 55.087 56.329 0.122 0.000 1.185 221 c CB 0.849 43.502 42.510 0.239 0.000 1.716 221 c HN 1.199 nan 8.230 nan 0.000 0.440 222 L N 1.391 122.712 121.223 0.162 0.000 2.334 222 L HA 0.794 5.076 4.340 -0.097 0.000 0.273 222 L C 0.161 177.134 176.870 0.172 0.000 1.013 222 L CA -0.523 54.394 54.840 0.128 0.000 0.816 222 L CB 1.672 43.798 42.059 0.110 0.000 1.278 222 L HN 1.075 nan 8.230 nan 0.000 0.431 223 A N 2.804 125.684 122.820 0.100 0.000 2.357 223 A HA 0.606 4.868 4.320 -0.097 0.000 0.295 223 A C -1.152 176.481 177.584 0.082 0.000 1.121 223 A CA -0.442 51.645 52.037 0.083 0.000 0.742 223 A CB 1.271 20.235 19.000 -0.061 0.000 1.181 223 A HN 0.555 nan 8.150 nan 0.000 0.454 224 L N 3.496 124.788 121.223 0.114 0.000 2.331 224 L HA 0.534 4.816 4.340 -0.097 0.000 0.278 224 L C -0.477 176.462 176.870 0.115 0.000 1.106 224 L CA 0.195 55.117 54.840 0.138 0.000 0.824 224 L CB 1.364 43.508 42.059 0.141 0.000 1.142 224 L HN 0.407 nan 8.230 nan 0.000 0.443 225 V N 4.900 124.919 119.914 0.175 0.000 2.288 225 V HA 0.297 4.359 4.120 -0.097 0.000 0.266 225 V C -0.539 175.659 176.094 0.173 0.000 1.048 225 V CA -0.481 61.916 62.300 0.162 0.000 0.842 225 V CB 0.724 32.662 31.823 0.191 0.000 1.064 225 V HN 0.717 nan 8.190 nan 0.000 0.472 226 D N 3.414 123.867 120.400 0.089 0.000 2.464 226 D HA 0.196 4.778 4.640 -0.097 0.000 0.243 226 D C 1.377 177.663 176.300 -0.023 0.000 1.104 226 D CA -0.130 53.894 54.000 0.041 0.000 0.883 226 D CB 1.896 42.748 40.800 0.087 0.000 1.050 226 D HN 0.561 nan 8.370 nan 0.000 0.524 227 T N -0.152 114.287 114.554 -0.193 0.000 3.007 227 T HA 0.009 4.301 4.350 -0.097 0.000 0.270 227 T C 1.664 176.388 174.700 0.039 0.000 1.107 227 T CA 0.728 62.678 62.100 -0.250 0.000 1.118 227 T CB 0.061 68.388 68.868 -0.901 0.000 0.889 227 T HN 0.305 nan 8.240 nan 0.000 0.506 228 G N 0.570 109.383 108.800 0.022 0.000 3.042 228 G HA2 0.524 4.426 3.960 -0.097 0.000 0.212 228 G HA3 0.524 4.426 3.960 -0.097 0.000 0.212 228 G C 0.453 175.396 174.900 0.070 0.000 1.166 228 G CA 0.029 45.162 45.100 0.055 0.000 0.767 228 G HN 0.813 nan 8.290 nan 0.000 0.546 229 A N 0.031 122.899 122.820 0.079 0.000 2.306 229 A HA 0.646 4.908 4.320 -0.097 0.000 0.314 229 A C 1.332 178.928 177.584 0.019 0.000 1.164 229 A CA -0.101 51.977 52.037 0.068 0.000 0.822 229 A CB 1.145 20.204 19.000 0.097 0.000 1.130 229 A HN 0.088 nan 8.150 nan 0.000 0.496 230 S N 0.401 116.008 115.700 -0.154 0.000 2.406 230 S HA 0.055 4.467 4.470 -0.097 0.000 0.228 230 S C 0.025 174.400 174.600 -0.375 0.000 1.020 230 S CA 1.261 59.208 58.200 -0.422 0.000 0.965 230 S CB -0.321 62.258 63.200 -1.035 0.000 0.798 230 S HN 0.687 nan 8.310 nan 0.000 0.488 231 Y N -0.334 120.067 120.300 0.168 0.000 2.686 231 Y HA 0.566 5.055 4.550 -0.100 0.000 0.330 231 Y C 0.109 176.122 175.900 0.189 0.000 1.082 231 Y CA -1.759 56.460 58.100 0.198 0.000 1.158 231 Y CB 0.378 38.956 38.460 0.196 0.000 1.333 231 Y HN -0.106 nan 8.280 nan 0.000 0.519 232 I N 1.955 122.765 120.570 0.400 0.000 2.441 232 I HA 0.285 4.397 4.170 -0.097 0.000 0.287 232 I C -0.114 176.203 176.117 0.334 0.000 1.049 232 I CA 0.029 61.508 61.300 0.300 0.000 1.381 232 I CB 0.604 38.763 38.000 0.264 0.000 1.409 232 I HN 0.638 nan 8.210 nan 0.000 0.523 233 S N 4.408 120.276 115.700 0.281 0.000 2.568 233 S HA 0.917 5.329 4.470 -0.097 0.000 0.293 233 S C -0.474 174.136 174.600 0.018 0.000 1.089 233 S CA -0.677 57.630 58.200 0.178 0.000 0.945 233 S CB 2.244 65.545 63.200 0.169 0.000 1.077 233 S HN 0.775 nan 8.310 nan 0.000 0.485 234 G N 0.608 109.214 108.800 -0.325 0.000 2.733 234 G HA2 0.631 4.533 3.960 -0.097 0.000 0.288 234 G HA3 0.631 4.533 3.960 -0.097 0.000 0.288 234 G C -0.338 174.240 174.900 -0.535 0.000 1.373 234 G CA -0.466 44.065 45.100 -0.948 0.000 0.895 234 G HN 1.405 nan 8.290 nan 0.000 0.479 235 S N -0.738 114.633 115.700 -0.547 0.000 2.569 235 S HA 0.107 4.519 4.470 -0.097 0.000 0.274 235 S C 1.530 176.001 174.600 -0.215 0.000 1.353 235 S CA 0.841 58.876 58.200 -0.274 0.000 1.023 235 S CB 0.785 63.856 63.200 -0.215 0.000 0.876 235 S HN 0.592 nan 8.310 nan 0.000 0.540 236 T N 2.407 116.897 114.554 -0.108 0.000 2.624 236 T HA -0.210 4.082 4.350 -0.097 0.000 0.268 236 T C 2.297 176.960 174.700 -0.062 0.000 1.041 236 T CA 2.275 64.343 62.100 -0.054 0.000 1.159 236 T CB -1.026 67.830 68.868 -0.020 0.000 0.863 236 T HN 0.972 nan 8.240 nan 0.000 0.434 237 S N 1.315 116.976 115.700 -0.066 0.000 2.368 237 S HA -0.118 4.294 4.470 -0.097 0.000 0.225 237 S C 2.326 176.888 174.600 -0.063 0.000 1.030 237 S CA 1.569 59.741 58.200 -0.048 0.000 0.999 237 S CB -0.701 62.480 63.200 -0.031 0.000 0.844 237 S HN 0.395 nan 8.310 nan 0.000 0.459 238 S N 1.958 117.587 115.700 -0.119 0.000 2.359 238 S HA 0.022 4.434 4.470 -0.097 0.000 0.224 238 S C 1.821 176.344 174.600 -0.129 0.000 1.035 238 S CA 1.401 59.529 58.200 -0.120 0.000 1.018 238 S CB -0.461 62.549 63.200 -0.317 0.000 0.876 238 S HN 0.435 nan 8.310 nan 0.000 0.448 239 I N 1.787 122.230 120.570 -0.211 0.000 2.439 239 I HA -0.060 4.052 4.170 -0.097 0.000 0.251 239 I C 2.271 178.272 176.117 -0.194 0.000 1.139 239 I CA 1.008 62.182 61.300 -0.210 0.000 1.438 239 I CB -1.423 36.446 38.000 -0.218 0.000 1.085 239 I HN 0.358 nan 8.210 nan 0.000 0.427 240 E N 0.847 120.994 120.200 -0.088 0.000 2.038 240 E HA -0.230 4.062 4.350 -0.097 0.000 0.195 240 E C 2.179 178.751 176.600 -0.047 0.000 1.000 240 E CA 1.250 57.632 56.400 -0.030 0.000 0.803 240 E CB -0.050 29.659 29.700 0.014 0.000 0.750 240 E HN 0.381 nan 8.360 nan 0.000 0.448 241 K N 0.464 120.843 120.400 -0.034 0.000 2.009 241 K HA -0.195 4.067 4.320 -0.097 0.000 0.210 241 K C 2.319 178.900 176.600 -0.030 0.000 1.049 241 K CA 0.945 57.222 56.287 -0.016 0.000 0.929 241 K CB -0.424 32.081 32.500 0.009 0.000 0.714 241 K HN 0.072 nan 8.250 nan 0.000 0.440 242 L N 1.285 122.484 121.223 -0.040 0.000 2.012 242 L HA -0.192 4.090 4.340 -0.097 0.000 0.210 242 L C 2.280 179.080 176.870 -0.116 0.000 1.073 242 L CA 1.715 56.522 54.840 -0.056 0.000 0.748 242 L CB -0.372 41.675 42.059 -0.020 0.000 0.891 242 L HN 0.163 nan 8.230 nan 0.000 0.431 243 M N -0.902 118.574 119.600 -0.206 0.000 2.213 243 M HA -0.170 4.252 4.480 -0.097 0.000 0.263 243 M C 2.152 178.404 176.300 -0.080 0.000 1.062 243 M CA 1.356 56.513 55.300 -0.239 0.000 1.105 243 M CB -1.138 31.127 32.600 -0.559 0.000 1.385 243 M HN 0.386 nan 8.290 nan 0.000 0.417 244 E N 0.379 120.550 120.200 -0.047 0.000 2.058 244 E HA -0.172 4.120 4.350 -0.097 0.000 0.194 244 E C 2.016 178.612 176.600 -0.008 0.000 0.997 244 E CA 1.545 57.940 56.400 -0.008 0.000 0.801 244 E CB -0.104 29.594 29.700 -0.003 0.000 0.746 244 E HN 0.513 nan 8.360 nan 0.000 0.450 245 A N 0.759 123.567 122.820 -0.020 0.000 2.015 245 A HA -0.085 4.177 4.320 -0.097 0.000 0.219 245 A C 2.064 179.646 177.584 -0.004 0.000 1.163 245 A CA 0.843 52.872 52.037 -0.013 0.000 0.646 245 A CB -0.279 18.708 19.000 -0.022 0.000 0.806 245 A HN 0.128 nan 8.150 nan 0.000 0.448 246 L N -1.621 119.598 121.223 -0.008 0.000 2.529 246 L HA 0.223 4.505 4.340 -0.097 0.000 0.223 246 L C 1.563 178.458 176.870 0.042 0.000 1.113 246 L CA 0.499 55.354 54.840 0.025 0.000 0.861 246 L CB -0.160 41.910 42.059 0.019 0.000 1.012 246 L HN 0.532 nan 8.230 nan 0.000 0.461 247 G N 0.880 109.698 108.800 0.029 0.000 2.182 247 G HA2 -0.218 3.684 3.960 -0.097 0.000 0.248 247 G HA3 -0.218 3.684 3.960 -0.097 0.000 0.248 247 G C 0.193 175.126 174.900 0.055 0.000 1.042 247 G CA 0.142 45.266 45.100 0.039 0.000 0.775 247 G HN 0.486 nan 8.290 nan 0.000 0.501 248 A N -0.542 122.316 122.820 0.063 0.000 2.295 248 A HA 0.832 5.094 4.320 -0.097 0.000 0.318 248 A C 0.278 177.966 177.584 0.172 0.000 1.134 248 A CA -0.300 51.803 52.037 0.110 0.000 0.827 248 A CB 1.044 20.106 19.000 0.104 0.000 1.136 248 A HN 0.369 nan 8.150 nan 0.000 0.493 249 K N 0.984 121.486 120.400 0.169 0.000 2.221 249 K HA 0.308 4.570 4.320 -0.097 0.000 0.258 249 K C -0.468 176.146 176.600 0.025 0.000 0.944 249 K CA -0.566 55.787 56.287 0.109 0.000 0.823 249 K CB 1.467 33.989 32.500 0.037 0.000 1.113 249 K HN 0.697 nan 8.250 nan 0.000 0.431 250 K N 3.651 123.971 120.400 -0.134 0.000 2.339 250 K HA 0.123 4.385 4.320 -0.097 0.000 0.286 250 K C -0.250 176.143 176.600 -0.346 0.000 1.050 250 K CA 0.082 56.036 56.287 -0.556 0.000 0.956 250 K CB 0.647 32.816 32.500 -0.551 0.000 0.990 250 K HN 0.496 nan 8.250 nan 0.000 0.475 251 R N 2.988 123.262 120.500 -0.377 0.000 2.867 251 R HA 0.278 4.560 4.340 -0.097 0.000 0.227 251 R C 1.601 177.689 176.300 -0.353 0.000 1.372 251 R CA -0.800 55.136 56.100 -0.272 0.000 1.083 251 R CB 0.258 30.453 30.300 -0.175 0.000 1.596 251 R HN 0.565 nan 8.270 nan 0.000 0.522 252 L N 0.108 121.084 121.223 -0.412 0.000 2.013 252 L HA -0.202 4.080 4.340 -0.097 0.000 0.212 252 L C 1.263 177.653 176.870 -0.800 0.000 1.073 252 L CA 1.849 56.243 54.840 -0.743 0.000 0.753 252 L CB -0.117 41.259 42.059 -1.138 0.000 0.890 252 L HN 0.506 nan 8.230 nan 0.000 0.432 253 F N -1.745 118.168 119.950 -0.061 0.000 2.706 253 F HA 0.174 4.646 4.527 -0.090 0.000 0.313 253 F C 0.309 176.109 175.800 0.001 0.000 1.096 253 F CA -0.911 57.088 58.000 -0.002 0.000 1.219 253 F CB 0.114 39.141 39.000 0.045 0.000 1.051 253 F HN 0.162 nan 8.300 nan 0.000 0.568 254 D N -2.278 118.094 120.400 -0.047 0.000 2.838 254 D HA 0.270 4.852 4.640 -0.097 0.000 0.334 254 D C -1.472 174.607 176.300 -0.368 0.000 1.315 254 D CA -0.794 53.083 54.000 -0.204 0.000 0.917 254 D CB 0.930 41.730 40.800 -0.000 0.000 1.435 254 D HN -0.133 nan 8.370 nan 0.000 0.517 255 Y N -0.972 119.197 120.300 -0.219 0.000 2.468 255 Y HA 0.582 5.074 4.550 -0.097 0.000 0.342 255 Y C 0.021 175.891 175.900 -0.050 0.000 1.021 255 Y CA -0.915 57.114 58.100 -0.119 0.000 1.079 255 Y CB 2.386 40.770 38.460 -0.126 0.000 1.226 255 Y HN 0.475 nan 8.280 nan 0.000 0.460 256 V N 0.805 120.796 119.914 0.127 0.000 2.962 256 V HA 0.944 5.006 4.120 -0.097 0.000 0.313 256 V C -0.909 175.239 176.094 0.090 0.000 1.099 256 V CA -1.052 61.302 62.300 0.091 0.000 0.971 256 V CB 1.222 33.073 31.823 0.047 0.000 1.028 256 V HN 0.668 nan 8.190 nan 0.000 0.430 257 V N 0.154 120.112 119.914 0.075 0.000 3.046 257 V HA 0.672 4.734 4.120 -0.097 0.000 0.316 257 V C -0.131 175.988 176.094 0.040 0.000 1.104 257 V CA -1.216 61.119 62.300 0.058 0.000 1.006 257 V CB 1.706 33.565 31.823 0.060 0.000 1.058 257 V HN 0.979 nan 8.190 nan 0.000 0.440 258 K N 0.843 121.263 120.400 0.035 0.000 2.412 258 K HA 0.202 4.464 4.320 -0.097 0.000 0.281 258 K C 0.860 177.474 176.600 0.023 0.000 1.027 258 K CA 0.106 56.410 56.287 0.028 0.000 0.989 258 K CB 0.644 33.162 32.500 0.030 0.000 0.935 258 K HN 0.833 nan 8.250 nan 0.000 0.475 259 c N 2.378 120.986 118.600 0.014 0.000 2.411 259 c HA -0.131 4.381 4.570 -0.097 0.000 0.279 259 c C 2.256 176.355 174.090 0.015 0.000 1.288 259 c CA 1.060 57.380 56.329 -0.015 0.000 1.764 259 c CB -1.154 41.334 42.510 -0.038 0.000 1.974 259 c HN 0.934 nan 8.230 nan 0.000 0.498 260 N N 1.060 119.796 118.700 0.060 0.000 2.457 260 N HA -0.110 4.572 4.740 -0.097 0.000 0.180 260 N C 1.100 176.662 175.510 0.085 0.000 1.050 260 N CA 1.024 54.138 53.050 0.106 0.000 0.906 260 N CB -0.500 38.038 38.487 0.086 0.000 0.968 260 N HN 0.627 nan 8.380 nan 0.000 0.445 261 E N 0.020 120.252 120.200 0.054 0.000 2.447 261 E HA 0.112 4.404 4.350 -0.097 0.000 0.195 261 E C 1.823 178.443 176.600 0.033 0.000 1.028 261 E CA 0.151 56.577 56.400 0.043 0.000 0.876 261 E CB 0.063 29.785 29.700 0.037 0.000 0.885 261 E HN 0.470 nan 8.360 nan 0.000 0.500 262 G N 2.955 111.766 108.800 0.020 0.000 2.586 262 G HA2 -0.256 3.646 3.960 -0.097 0.000 0.218 262 G HA3 -0.256 3.646 3.960 -0.097 0.000 0.218 262 G C -0.797 174.084 174.900 -0.031 0.000 1.216 262 G CA 0.775 45.861 45.100 -0.023 0.000 0.786 262 G HN 0.228 nan 8.290 nan 0.000 0.583 263 P HA -0.064 nan 4.420 nan 0.000 0.221 263 P C 2.000 179.305 177.300 0.007 0.000 1.145 263 P CA 2.050 65.168 63.100 0.029 0.000 0.795 263 P CB -0.225 31.538 31.700 0.103 0.000 0.775 264 T N -5.071 109.492 114.554 0.016 0.000 3.065 264 T HA 0.103 4.395 4.350 -0.097 0.000 0.252 264 T C 0.701 175.414 174.700 0.021 0.000 1.099 264 T CA -0.111 62.000 62.100 0.018 0.000 1.063 264 T CB -0.628 68.254 68.868 0.024 0.000 0.948 264 T HN -0.217 nan 8.240 nan 0.000 0.506 265 L N 3.608 124.842 121.223 0.019 0.000 2.506 265 L HA 0.313 4.595 4.340 -0.097 0.000 0.281 265 L C -1.802 175.116 176.870 0.081 0.000 1.228 265 L CA -1.671 53.206 54.840 0.061 0.000 0.850 265 L CB -0.140 41.968 42.059 0.080 0.000 1.110 265 L HN 0.176 nan 8.230 nan 0.000 0.496 266 P HA 0.129 nan 4.420 nan 0.000 0.277 266 P C -0.970 176.431 177.300 0.170 0.000 1.240 266 P CA -0.685 62.476 63.100 0.100 0.000 0.798 266 P CB 0.547 32.285 31.700 0.064 0.000 0.979 267 D N 0.927 121.397 120.400 0.116 0.000 2.472 267 D HA 0.147 4.729 4.640 -0.097 0.000 0.237 267 D C 0.326 176.679 176.300 0.089 0.000 1.141 267 D CA 0.652 54.735 54.000 0.139 0.000 0.875 267 D CB 0.186 41.028 40.800 0.070 0.000 1.192 267 D HN 0.238 nan 8.370 nan 0.000 0.450 268 I N 1.105 121.726 120.570 0.086 0.000 2.441 268 I HA 0.218 4.330 4.170 -0.097 0.000 0.295 268 I C -0.023 175.992 176.117 -0.171 0.000 0.994 268 I CA -0.486 60.735 61.300 -0.132 0.000 1.144 268 I CB 1.550 39.392 38.000 -0.262 0.000 1.314 268 I HN 0.057 nan 8.210 nan 0.000 0.445 269 S N 5.261 120.758 115.700 -0.337 0.000 2.500 269 S HA 0.633 5.045 4.470 -0.097 0.000 0.301 269 S C -0.840 173.458 174.600 -0.503 0.000 1.092 269 S CA -0.516 57.534 58.200 -0.250 0.000 1.030 269 S CB 1.182 64.303 63.200 -0.132 0.000 1.031 269 S HN 0.258 nan 8.310 nan 0.000 0.483 270 F N 1.751 121.721 119.950 0.032 0.000 2.411 270 F HA 0.322 4.791 4.527 -0.097 0.000 0.352 270 F C 0.606 176.459 175.800 0.087 0.000 1.123 270 F CA -0.628 57.356 58.000 -0.026 0.000 1.044 270 F CB 0.867 39.822 39.000 -0.075 0.000 1.135 270 F HN 0.642 nan 8.300 nan 0.000 0.461 271 H N 4.990 124.098 119.070 0.063 0.000 2.761 271 H HA 0.560 5.058 4.556 -0.097 0.000 0.284 271 H C -1.115 174.278 175.328 0.109 0.000 1.105 271 H CA -0.489 55.601 56.048 0.069 0.000 1.352 271 H CB 0.492 30.253 29.762 -0.003 0.000 1.423 271 H HN 0.555 nan 8.280 nan 0.000 0.464 272 L N 4.499 126.009 121.223 0.478 0.000 2.372 272 L HA 0.291 4.573 4.340 -0.097 0.000 0.274 272 L C 0.959 178.085 176.870 0.426 0.000 0.988 272 L CA -0.431 54.609 54.840 0.333 0.000 0.833 272 L CB 1.921 44.115 42.059 0.225 0.000 1.236 272 L HN 1.002 nan 8.230 nan 0.000 0.410 273 G N 1.921 110.884 108.800 0.272 0.000 2.233 273 G HA2 -0.162 3.741 3.960 -0.097 0.000 0.270 273 G HA3 -0.162 3.741 3.960 -0.097 0.000 0.270 273 G C 0.969 176.083 174.900 0.357 0.000 1.011 273 G CA 0.748 46.040 45.100 0.321 0.000 0.762 273 G HN 1.411 nan 8.290 nan 0.000 0.511 274 G N -1.376 107.603 108.800 0.298 0.000 2.175 274 G HA2 -0.236 3.666 3.960 -0.097 0.000 0.244 274 G HA3 -0.236 3.666 3.960 -0.097 0.000 0.244 274 G C 0.323 175.262 174.900 0.066 0.000 0.982 274 G CA 1.292 46.559 45.100 0.278 0.000 0.641 274 G HN 1.307 nan 8.290 nan 0.000 0.527 275 K N 0.781 121.170 120.400 -0.018 0.000 2.098 275 K HA 0.522 4.784 4.320 -0.097 0.000 0.258 275 K C -0.460 175.939 176.600 -0.335 0.000 0.973 275 K CA -0.704 55.410 56.287 -0.287 0.000 0.898 275 K CB 0.649 32.844 32.500 -0.508 0.000 1.057 275 K HN 0.019 nan 8.250 nan 0.000 0.447 276 E N 3.081 122.985 120.200 -0.494 0.000 2.167 276 E HA 0.102 4.394 4.350 -0.097 0.000 0.284 276 E C -1.209 175.107 176.600 -0.473 0.000 1.016 276 E CA -0.286 55.874 56.400 -0.400 0.000 0.817 276 E CB 0.749 30.248 29.700 -0.335 0.000 1.080 276 E HN 0.421 nan 8.360 nan 0.000 0.397 277 Y N 1.280 121.540 120.300 -0.066 0.000 2.454 277 Y HA 0.169 4.661 4.550 -0.096 0.000 0.345 277 Y C 0.595 176.632 175.900 0.227 0.000 0.970 277 Y CA -0.313 57.725 58.100 -0.103 0.000 1.204 277 Y CB 1.153 39.430 38.460 -0.306 0.000 1.122 277 Y HN 0.109 nan 8.280 nan 0.000 0.514 278 T N 5.402 120.178 114.554 0.371 0.000 2.795 278 T HA 0.502 4.794 4.350 -0.097 0.000 0.282 278 T C -0.582 174.322 174.700 0.339 0.000 0.980 278 T CA -0.574 61.701 62.100 0.290 0.000 1.012 278 T CB 0.619 69.569 68.868 0.136 0.000 0.936 278 T HN 0.218 nan 8.240 nan 0.000 0.457 279 L N 3.790 125.213 121.223 0.333 0.000 2.296 279 L HA 0.476 4.758 4.340 -0.097 0.000 0.286 279 L C 1.101 178.138 176.870 0.279 0.000 1.023 279 L CA -0.405 54.613 54.840 0.296 0.000 0.812 279 L CB 1.657 43.971 42.059 0.426 0.000 1.223 279 L HN 0.805 nan 8.230 nan 0.000 0.421 280 T N -1.405 113.238 114.554 0.149 0.000 2.824 280 T HA 0.230 4.522 4.350 -0.097 0.000 0.277 280 T C 1.363 175.991 174.700 -0.120 0.000 0.975 280 T CA -0.017 62.124 62.100 0.067 0.000 0.966 280 T CB 0.988 69.858 68.868 0.004 0.000 1.054 280 T HN 0.621 nan 8.240 nan 0.000 0.533 281 S N 0.655 116.172 115.700 -0.305 0.000 2.400 281 S HA -0.111 4.301 4.470 -0.097 0.000 0.232 281 S C 2.409 176.680 174.600 -0.550 0.000 1.025 281 S CA 0.789 58.519 58.200 -0.783 0.000 0.993 281 S CB -1.305 61.643 63.200 -0.419 0.000 0.808 281 S HN 1.072 nan 8.310 nan 0.000 0.478 282 A N 2.155 124.821 122.820 -0.256 0.000 2.024 282 A HA -0.129 4.133 4.320 -0.097 0.000 0.220 282 A C 1.843 179.335 177.584 -0.153 0.000 1.164 282 A CA 1.653 53.596 52.037 -0.156 0.000 0.643 282 A CB -0.581 18.378 19.000 -0.068 0.000 0.806 282 A HN 0.550 nan 8.150 nan 0.000 0.451 283 D N -2.044 118.270 120.400 -0.143 0.000 2.333 283 D HA 0.011 4.593 4.640 -0.097 0.000 0.208 283 D C 1.032 177.327 176.300 -0.008 0.000 0.984 283 D CA 1.223 55.195 54.000 -0.047 0.000 0.873 283 D CB -0.012 40.806 40.800 0.029 0.000 0.935 283 D HN 0.841 nan 8.370 nan 0.000 0.521 284 Y N -1.393 118.863 120.300 -0.074 0.000 2.563 284 Y HA 0.438 4.929 4.550 -0.098 0.000 0.250 284 Y C -0.206 175.559 175.900 -0.226 0.000 1.126 284 Y CA -0.633 57.398 58.100 -0.115 0.000 1.231 284 Y CB 0.098 38.565 38.460 0.011 0.000 1.288 284 Y HN -0.367 nan 8.280 nan 0.000 0.537 285 V N 2.084 121.781 119.914 -0.362 0.000 2.459 285 V HA 0.264 4.326 4.120 -0.097 0.000 0.295 285 V C -0.847 175.084 176.094 -0.272 0.000 1.029 285 V CA -0.731 61.404 62.300 -0.274 0.000 0.874 285 V CB 1.045 32.725 31.823 -0.239 0.000 0.985 285 V HN 0.077 nan 8.190 nan 0.000 0.438 286 F N 3.048 123.010 119.950 0.019 0.000 2.566 286 F HA 0.300 4.776 4.527 -0.086 0.000 0.349 286 F C 0.986 176.745 175.800 -0.069 0.000 1.245 286 F CA -0.408 57.590 58.000 -0.003 0.000 1.169 286 F CB 0.346 39.368 39.000 0.036 0.000 1.470 286 F HN 0.471 nan 8.300 nan 0.000 0.634 287 Q N 1.724 121.535 119.800 0.018 0.000 3.254 287 Q HA 0.057 4.339 4.340 -0.097 0.000 0.315 287 Q C 1.207 177.093 176.000 -0.189 0.000 1.405 287 Q CA 0.244 55.939 55.803 -0.181 0.000 0.966 287 Q CB -0.216 28.348 28.738 -0.290 0.000 1.706 287 Q HN 0.436 nan 8.270 nan 0.000 0.525 288 E N -0.720 119.433 120.200 -0.079 0.000 2.204 288 E HA 0.006 4.298 4.350 -0.097 0.000 0.194 288 E C -0.017 176.531 176.600 -0.086 0.000 0.989 288 E CA 0.444 56.811 56.400 -0.054 0.000 0.824 288 E CB 0.344 30.037 29.700 -0.012 0.000 0.756 288 E HN 0.329 nan 8.360 nan 0.000 0.477 289 S N -2.434 113.173 115.700 -0.154 0.000 2.720 289 S HA 0.405 4.817 4.470 -0.097 0.000 0.287 289 S C -1.144 173.283 174.600 -0.289 0.000 1.168 289 S CA -0.710 57.419 58.200 -0.119 0.000 0.832 289 S CB 0.261 63.450 63.200 -0.019 0.000 1.166 289 S HN 0.064 nan 8.310 nan 0.000 0.493 290 Y N 0.762 121.073 120.300 0.019 0.000 2.612 290 Y HA 0.434 4.928 4.550 -0.095 0.000 0.250 290 Y C 1.016 176.924 175.900 0.013 0.000 1.175 290 Y CA -0.244 57.864 58.100 0.014 0.000 1.205 290 Y CB 0.746 39.211 38.460 0.009 0.000 1.201 290 Y HN 0.469 nan 8.280 nan 0.000 0.532 291 S N -0.254 115.513 115.700 0.111 0.000 2.548 291 S HA 0.092 4.504 4.470 -0.097 0.000 0.277 291 S C 1.315 175.948 174.600 0.057 0.000 1.315 291 S CA -0.140 58.107 58.200 0.078 0.000 1.050 291 S CB 0.842 64.075 63.200 0.054 0.000 0.918 291 S HN 0.350 nan 8.310 nan 0.000 0.497 292 S N 3.541 119.272 115.700 0.051 0.000 2.555 292 S HA -0.010 4.402 4.470 -0.097 0.000 0.230 292 S C 1.465 176.082 174.600 0.030 0.000 0.978 292 S CA 0.674 58.898 58.200 0.039 0.000 0.934 292 S CB -0.095 63.126 63.200 0.035 0.000 0.766 292 S HN 0.717 nan 8.310 nan 0.000 0.533 293 K N 1.267 121.684 120.400 0.029 0.000 2.367 293 K HA 0.183 4.445 4.320 -0.097 0.000 0.194 293 K C 0.068 176.680 176.600 0.020 0.000 1.027 293 K CA 0.377 56.677 56.287 0.022 0.000 1.075 293 K CB 0.370 32.883 32.500 0.021 0.000 0.845 293 K HN 0.078 nan 8.250 nan 0.000 0.529 294 K N 0.578 120.991 120.400 0.022 0.000 2.208 294 K HA 0.368 4.630 4.320 -0.097 0.000 0.247 294 K C -0.826 175.784 176.600 0.017 0.000 0.953 294 K CA -0.829 55.468 56.287 0.018 0.000 0.837 294 K CB 1.967 34.476 32.500 0.015 0.000 1.131 294 K HN -0.046 nan 8.250 nan 0.000 0.431 295 L N 1.580 122.814 121.223 0.018 0.000 2.309 295 L HA 0.409 4.691 4.340 -0.097 0.000 0.282 295 L C -0.641 176.248 176.870 0.031 0.000 1.036 295 L CA -0.893 53.962 54.840 0.024 0.000 0.806 295 L CB 1.517 43.590 42.059 0.024 0.000 1.220 295 L HN 0.588 nan 8.230 nan 0.000 0.429 296 c N 1.291 119.914 118.600 0.039 0.000 2.379 296 c HA 0.553 5.065 4.570 -0.097 0.000 0.323 296 c C 0.707 174.858 174.090 0.103 0.000 1.262 296 c CA -0.711 55.654 56.329 0.060 0.000 1.581 296 c CB 1.485 44.006 42.510 0.020 0.000 2.221 296 c HN 0.834 nan 8.230 nan 0.000 0.497 297 T N 2.581 117.240 114.554 0.175 0.000 2.913 297 T HA 0.615 4.907 4.350 -0.097 0.000 0.287 297 T C -0.378 174.460 174.700 0.230 0.000 1.008 297 T CA -0.444 61.784 62.100 0.215 0.000 1.067 297 T CB 0.455 69.476 68.868 0.254 0.000 0.996 297 T HN 0.526 nan 8.240 nan 0.000 0.513 298 L N 2.146 123.463 121.223 0.157 0.000 2.343 298 L HA 0.551 4.833 4.340 -0.097 0.000 0.275 298 L C 1.203 178.121 176.870 0.080 0.000 1.056 298 L CA -1.269 53.627 54.840 0.093 0.000 0.804 298 L CB 1.269 43.409 42.059 0.134 0.000 1.203 298 L HN 0.948 nan 8.230 nan 0.000 0.440 299 A N 4.731 127.520 122.820 -0.052 0.000 2.543 299 A HA 0.457 4.719 4.320 -0.097 0.000 0.258 299 A C 0.163 177.934 177.584 0.312 0.000 1.391 299 A CA 0.163 52.279 52.037 0.133 0.000 1.066 299 A CB -0.903 18.020 19.000 -0.128 0.000 0.972 299 A HN 0.562 nan 8.150 nan 0.000 0.560 300 I N -0.620 120.076 120.570 0.210 0.000 2.569 300 I HA 0.419 4.531 4.170 -0.097 0.000 0.290 300 I C -0.889 175.295 176.117 0.112 0.000 1.088 300 I CA -0.629 60.796 61.300 0.208 0.000 1.047 300 I CB 2.138 40.185 38.000 0.078 0.000 1.237 300 I HN 0.287 nan 8.210 nan 0.000 0.421 301 H N 2.768 121.855 119.070 0.028 0.000 2.946 301 H HA 0.744 5.242 4.556 -0.097 0.000 0.365 301 H C -0.470 174.890 175.328 0.054 0.000 1.197 301 H CA -0.639 55.438 56.048 0.049 0.000 1.131 301 H CB 1.953 31.712 29.762 -0.005 0.000 1.849 301 H HN 0.660 nan 8.280 nan 0.000 0.555 302 A N 1.827 124.759 122.820 0.186 0.000 2.363 302 A HA 0.569 4.831 4.320 -0.097 0.000 0.270 302 A C -0.460 177.182 177.584 0.097 0.000 1.121 302 A CA -0.286 51.798 52.037 0.080 0.000 0.800 302 A CB 0.029 19.077 19.000 0.079 0.000 1.052 302 A HN 0.665 nan 8.150 nan 0.000 0.493 303 M N 2.910 122.526 119.600 0.027 0.000 2.234 303 M HA 0.215 4.637 4.480 -0.097 0.000 0.267 303 M C -1.924 174.368 176.300 -0.013 0.000 1.022 303 M CA -0.451 54.871 55.300 0.036 0.000 0.993 303 M CB 1.567 34.213 32.600 0.076 0.000 1.836 303 M HN 0.668 nan 8.290 nan 0.000 0.479 304 D N 6.634 127.028 120.400 -0.011 0.000 2.393 304 D HA 0.339 4.921 4.640 -0.097 0.000 0.232 304 D C -0.304 175.990 176.300 -0.009 0.000 1.192 304 D CA 0.159 54.145 54.000 -0.024 0.000 0.882 304 D CB 0.949 41.736 40.800 -0.022 0.000 1.038 304 D HN 0.584 nan 8.370 nan 0.000 0.499 305 I N 4.628 125.196 120.570 -0.004 0.000 2.371 305 I HA 0.142 4.254 4.170 -0.097 0.000 0.290 305 I C -1.829 174.295 176.117 0.011 0.000 1.028 305 I CA -1.811 59.497 61.300 0.013 0.000 1.345 305 I CB 1.179 39.199 38.000 0.033 0.000 1.407 305 I HN 0.005 nan 8.210 nan 0.000 0.501 306 P HA 0.221 nan 4.420 nan 0.000 0.272 306 P C -2.616 174.695 177.300 0.018 0.000 1.223 306 P CA -1.498 61.608 63.100 0.010 0.000 0.784 306 P CB -0.212 31.493 31.700 0.007 0.000 0.923 307 P HA 0.073 nan 4.420 nan 0.000 0.268 307 P C -1.641 175.670 177.300 0.018 0.000 1.208 307 P CA -0.571 62.539 63.100 0.016 0.000 0.777 307 P CB -0.758 30.948 31.700 0.011 0.000 0.875 308 P HA -0.040 nan 4.420 nan 0.000 0.221 308 P C 1.195 178.505 177.300 0.017 0.000 1.155 308 P CA 1.170 64.278 63.100 0.013 0.000 0.812 308 P CB -0.219 31.485 31.700 0.006 0.000 0.801 309 T N -0.769 113.800 114.554 0.026 0.000 2.684 309 T HA -0.022 4.270 4.350 -0.097 0.000 0.267 309 T C 1.245 175.970 174.700 0.040 0.000 1.036 309 T CA 1.658 63.779 62.100 0.035 0.000 1.148 309 T CB -0.834 68.066 68.868 0.053 0.000 0.863 309 T HN 0.231 nan 8.240 nan 0.000 0.436 310 G N 1.205 110.027 108.800 0.036 0.000 2.552 310 G HA2 0.562 4.464 3.960 -0.097 0.000 0.318 310 G HA3 0.562 4.464 3.960 -0.097 0.000 0.318 310 G C -2.948 171.967 174.900 0.024 0.000 1.240 310 G CA -1.599 43.522 45.100 0.034 0.000 1.002 310 G HN 0.054 nan 8.290 nan 0.000 0.493 311 P HA 0.356 nan 4.420 nan 0.000 0.271 311 P C -0.314 177.009 177.300 0.038 0.000 1.216 311 P CA 0.134 63.242 63.100 0.013 0.000 0.776 311 P CB 1.468 33.169 31.700 0.001 0.000 0.881 312 T N 1.521 116.095 114.554 0.034 0.000 2.886 312 T HA 0.421 4.713 4.350 -0.097 0.000 0.330 312 T C -1.590 173.165 174.700 0.091 0.000 1.488 312 T CA -0.609 61.554 62.100 0.105 0.000 1.054 312 T CB 0.206 69.143 68.868 0.114 0.000 1.348 312 T HN 0.095 nan 8.240 nan 0.000 0.489 313 W N 2.157 123.476 121.300 0.033 0.000 2.150 313 W HA 0.617 5.219 4.660 -0.097 0.000 0.341 313 W C 0.465 176.990 176.519 0.010 0.000 1.276 313 W CA -0.171 57.192 57.345 0.029 0.000 1.238 313 W CB 0.494 29.968 29.460 0.023 0.000 1.128 313 W HN 0.825 nan 8.180 nan 0.000 0.581 314 A N 3.163 126.134 122.820 0.252 0.000 2.330 314 A HA 0.716 4.978 4.320 -0.097 0.000 0.313 314 A C -1.349 176.293 177.584 0.098 0.000 1.124 314 A CA -0.822 51.305 52.037 0.150 0.000 0.774 314 A CB 0.530 19.612 19.000 0.136 0.000 1.198 314 A HN 0.639 nan 8.150 nan 0.000 0.465 315 L N 4.029 125.238 121.223 -0.024 0.000 2.287 315 L HA 0.479 4.761 4.340 -0.097 0.000 0.280 315 L C 1.030 177.913 176.870 0.022 0.000 1.055 315 L CA -0.314 54.432 54.840 -0.156 0.000 0.863 315 L CB 0.825 42.508 42.059 -0.626 0.000 1.245 315 L HN 0.895 nan 8.230 nan 0.000 0.432 316 G N 1.030 109.897 108.800 0.112 0.000 2.773 316 G HA2 0.425 4.327 3.960 -0.097 0.000 0.186 316 G HA3 0.425 4.327 3.960 -0.097 0.000 0.186 316 G C 1.025 176.040 174.900 0.191 0.000 1.411 316 G CA 0.293 45.477 45.100 0.139 0.000 1.054 316 G HN 0.547 nan 8.290 nan 0.000 0.579 317 A N -1.140 121.803 122.820 0.205 0.000 1.978 317 A HA -0.034 4.228 4.320 -0.097 0.000 0.220 317 A C 2.416 180.146 177.584 0.244 0.000 1.170 317 A CA 2.672 54.869 52.037 0.266 0.000 0.636 317 A CB -1.182 17.965 19.000 0.245 0.000 0.810 317 A HN 0.516 nan 8.150 nan 0.000 0.448 318 T N -1.078 113.629 114.554 0.255 0.000 2.699 318 T HA -0.174 4.118 4.350 -0.097 0.000 0.268 318 T C 1.590 176.410 174.700 0.199 0.000 1.036 318 T CA 1.706 63.953 62.100 0.245 0.000 1.147 318 T CB -0.361 68.683 68.868 0.294 0.000 0.862 318 T HN 0.518 nan 8.240 nan 0.000 0.446 319 F N 0.920 120.906 119.950 0.061 0.000 2.187 319 F HA 0.166 4.635 4.527 -0.098 0.000 0.295 319 F C 1.927 177.754 175.800 0.045 0.000 1.091 319 F CA 0.710 58.715 58.000 0.008 0.000 1.308 319 F CB -0.176 38.733 39.000 -0.152 0.000 1.030 319 F HN 0.041 nan 8.300 nan 0.000 0.487 320 I N -0.024 120.647 120.570 0.167 0.000 2.394 320 I HA -0.247 3.865 4.170 -0.097 0.000 0.251 320 I C 2.416 178.528 176.117 -0.008 0.000 1.136 320 I CA 0.948 62.273 61.300 0.042 0.000 1.425 320 I CB -0.471 37.438 38.000 -0.151 0.000 1.079 320 I HN 0.040 nan 8.210 nan 0.000 0.425 321 R N 0.731 121.261 120.500 0.051 0.000 2.105 321 R HA -0.235 4.047 4.340 -0.097 0.000 0.239 321 R C 2.266 178.613 176.300 0.079 0.000 1.135 321 R CA 1.515 57.671 56.100 0.093 0.000 0.967 321 R CB -0.216 30.142 30.300 0.096 0.000 0.861 321 R HN 0.127 nan 8.270 nan 0.000 0.442 322 K N -0.331 119.976 120.400 -0.155 0.000 2.137 322 K HA 0.005 4.267 4.320 -0.097 0.000 0.202 322 K C -0.359 175.774 176.600 -0.777 0.000 1.052 322 K CA 0.958 56.962 56.287 -0.471 0.000 0.961 322 K CB 0.380 32.439 32.500 -0.734 0.000 0.741 322 K HN -0.098 nan 8.250 nan 0.000 0.452 323 F N 0.795 120.625 119.950 -0.200 0.000 2.513 323 F HA 0.226 4.695 4.527 -0.096 0.000 0.358 323 F C -0.736 175.139 175.800 0.125 0.000 1.118 323 F CA -1.514 56.430 58.000 -0.093 0.000 1.037 323 F CB 0.417 39.180 39.000 -0.396 0.000 1.276 323 F HN -0.130 nan 8.300 nan 0.000 0.446 324 Y N 2.613 123.046 120.300 0.222 0.000 2.895 324 Y HA 0.095 4.588 4.550 -0.096 0.000 0.334 324 Y C 0.279 176.346 175.900 0.278 0.000 1.261 324 Y CA 0.701 58.951 58.100 0.249 0.000 1.560 324 Y CB 0.289 38.898 38.460 0.249 0.000 1.253 324 Y HN 0.539 nan 8.280 nan 0.000 0.582 325 T N 7.392 121.927 114.554 -0.031 0.000 2.812 325 T HA 0.219 4.511 4.350 -0.097 0.000 0.282 325 T C -1.066 173.393 174.700 -0.401 0.000 0.990 325 T CA -0.838 61.145 62.100 -0.196 0.000 0.960 325 T CB 0.935 69.611 68.868 -0.320 0.000 0.948 325 T HN 0.639 nan 8.240 nan 0.000 0.438 326 E N 2.966 122.821 120.200 -0.574 0.000 2.151 326 E HA 0.439 4.731 4.350 -0.097 0.000 0.275 326 E C -1.288 174.768 176.600 -0.906 0.000 0.936 326 E CA -0.703 55.329 56.400 -0.613 0.000 0.777 326 E CB 0.680 29.919 29.700 -0.768 0.000 1.108 326 E HN 0.429 nan 8.360 nan 0.000 0.401 327 F N 3.321 122.756 119.950 -0.858 0.000 2.361 327 F HA 0.203 4.672 4.527 -0.097 0.000 0.364 327 F C 0.198 175.526 175.800 -0.787 0.000 1.120 327 F CA -0.766 56.508 58.000 -1.209 0.000 1.102 327 F CB 1.120 38.736 39.000 -2.307 0.000 1.183 327 F HN 0.354 nan 8.300 nan 0.000 0.476 328 D N 3.553 123.882 120.400 -0.117 0.000 2.454 328 D HA 0.219 4.801 4.640 -0.097 0.000 0.225 328 D C 1.086 177.539 176.300 0.256 0.000 1.081 328 D CA -0.274 53.740 54.000 0.024 0.000 0.864 328 D CB 0.711 41.476 40.800 -0.057 0.000 1.040 328 D HN 0.308 nan 8.370 nan 0.000 0.517 329 R N 2.682 123.358 120.500 0.293 0.000 2.115 329 R HA -0.045 4.237 4.340 -0.097 0.000 0.226 329 R C 1.727 178.138 176.300 0.185 0.000 1.100 329 R CA 0.506 56.789 56.100 0.305 0.000 0.980 329 R CB -0.207 30.313 30.300 0.368 0.000 0.875 329 R HN 0.333 nan 8.270 nan 0.000 0.445 330 R N 1.394 121.973 120.500 0.132 0.000 2.091 330 R HA -0.083 4.199 4.340 -0.097 0.000 0.238 330 R C 0.734 177.055 176.300 0.036 0.000 1.136 330 R CA 2.030 58.171 56.100 0.068 0.000 0.959 330 R CB -0.363 29.959 30.300 0.036 0.000 0.856 330 R HN 0.292 nan 8.270 nan 0.000 0.437 331 N N -0.167 118.545 118.700 0.019 0.000 2.184 331 N HA 0.131 4.813 4.740 -0.097 0.000 0.206 331 N C -0.902 174.615 175.510 0.012 0.000 1.151 331 N CA -0.065 52.973 53.050 -0.019 0.000 0.878 331 N CB 0.476 38.901 38.487 -0.103 0.000 1.014 331 N HN 0.136 nan 8.380 nan 0.000 0.512 332 N N 2.065 120.811 118.700 0.077 0.000 2.667 332 N HA -0.188 4.494 4.740 -0.097 0.000 0.263 332 N C -0.914 174.654 175.510 0.097 0.000 1.038 332 N CA 1.024 54.132 53.050 0.097 0.000 0.749 332 N CB -0.721 37.778 38.487 0.020 0.000 0.892 332 N HN 0.600 nan 8.380 nan 0.000 0.546 333 R N -1.093 119.503 120.500 0.161 0.000 2.752 333 R HA 0.724 5.006 4.340 -0.097 0.000 0.271 333 R C -1.206 175.159 176.300 0.107 0.000 1.026 333 R CA -0.891 55.275 56.100 0.110 0.000 0.901 333 R CB 1.239 31.549 30.300 0.018 0.000 1.243 333 R HN 0.035 nan 8.270 nan 0.000 0.463 334 I N 0.634 121.169 120.570 -0.058 0.000 2.465 334 I HA 0.512 4.624 4.170 -0.097 0.000 0.291 334 I C -0.064 175.699 176.117 -0.591 0.000 1.014 334 I CA -0.941 60.093 61.300 -0.443 0.000 1.093 334 I CB 2.399 40.027 38.000 -0.621 0.000 1.267 334 I HN 0.859 nan 8.210 nan 0.000 0.431 335 G N 4.874 113.189 108.800 -0.808 0.000 2.420 335 G HA2 0.759 4.661 3.960 -0.097 0.000 0.331 335 G HA3 0.759 4.661 3.960 -0.097 0.000 0.331 335 G C -1.422 173.014 174.900 -0.774 0.000 1.168 335 G CA -0.244 44.232 45.100 -1.040 0.000 0.936 335 G HN 0.278 nan 8.290 nan 0.000 0.479 336 F N 0.298 120.188 119.950 -0.100 0.000 2.551 336 F HA 0.780 5.249 4.527 -0.097 0.000 0.316 336 F C 0.419 176.274 175.800 0.092 0.000 1.089 336 F CA -0.864 57.165 58.000 0.049 0.000 0.915 336 F CB 2.690 41.583 39.000 -0.179 0.000 1.186 336 F HN 0.699 nan 8.300 nan 0.000 0.456 337 A N 2.266 125.224 122.820 0.230 0.000 2.515 337 A HA 0.708 4.970 4.320 -0.097 0.000 0.298 337 A C -1.668 176.082 177.584 0.276 0.000 1.059 337 A CA -0.847 51.157 52.037 -0.056 0.000 0.698 337 A CB 1.419 19.860 19.000 -0.932 0.000 1.289 337 A HN 0.743 nan 8.150 nan 0.000 0.404 338 L N 1.899 123.274 121.223 0.253 0.000 2.559 338 L HA 0.449 4.731 4.340 -0.097 0.000 0.274 338 L C 0.829 177.734 176.870 0.059 0.000 1.205 338 L CA 0.784 55.701 54.840 0.127 0.000 0.907 338 L CB 0.330 42.424 42.059 0.057 0.000 1.153 338 L HN 0.960 nan 8.230 nan 0.000 0.490 339 A N 5.940 128.760 122.820 -0.000 0.000 2.407 339 A HA 0.449 4.711 4.320 -0.097 0.000 0.248 339 A C 0.110 177.581 177.584 -0.188 0.000 1.082 339 A CA -0.419 51.633 52.037 0.024 0.000 0.785 339 A CB 0.158 19.161 19.000 0.005 0.000 1.020 339 A HN 0.824 nan 8.150 nan 0.000 0.489 340 R N 1.430 121.824 120.500 -0.177 0.000 2.295 340 R HA 0.528 4.810 4.340 -0.097 0.000 0.324 340 R C -0.822 175.386 176.300 -0.153 0.000 0.968 340 R CA -0.289 55.708 56.100 -0.171 0.000 0.837 340 R CB 0.422 30.622 30.300 -0.166 0.000 1.133 340 R HN 0.975 nan 8.270 nan 0.000 0.450 341 H N 0.000 119.166 119.070 0.160 0.000 2.539 341 H HA 0.000 4.499 4.556 -0.096 0.000 0.296 341 H CA 0.000 56.182 56.048 0.223 0.000 1.023 341 H CB 0.000 29.881 29.762 0.198 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496