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 3e6k_1_B DATA FIRST_RESID 6 DATA SEQUENCE RTIGIIGAPF SKGQPRGGVE EGPTVLRKAG LLEKLKEQEC DVKDYGDLPF DATA SEQUENCE ADIPNDSPFQ IVKNPRSVGK ASEQLAGKVA EVKKNGRISL VLGGDHSLAI DATA SEQUENCE GSISGHARVH PDLGVIWVDA HTDINTPLTT TSGNLHGQPV SFLLKELKGK DATA SEQUENCE IPDVPGFSWV TPCISAKDIV YIGLRDVAPG EHYILKTLGI KYFSMTEVDR DATA SEQUENCE LGIGKVMEET LSYLLGRKKR PIHLSFDVDG LDPSFTPATG TPVVGGLTYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPSLGKT PEEVTRTVNT AVAITLACFG DATA SEQUENCE LAREGNHK 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.330 176.300 0.049 0.000 0.893 6 R CA 0.000 56.133 56.100 0.055 0.000 0.921 6 R CB 0.000 30.349 30.300 0.082 0.000 0.687 7 T N 1.762 116.340 114.554 0.040 0.000 2.907 7 T HA 0.704 5.056 4.350 0.004 0.000 0.290 7 T C 0.098 174.785 174.700 -0.021 0.000 1.066 7 T CA -0.652 61.452 62.100 0.005 0.000 1.012 7 T CB 1.859 70.734 68.868 0.012 0.000 1.184 7 T HN 0.371 nan 8.240 nan 0.000 0.522 8 I N 1.055 121.568 120.570 -0.094 0.000 2.378 8 I HA 0.581 4.753 4.170 0.004 0.000 0.291 8 I C 0.356 176.449 176.117 -0.041 0.000 0.992 8 I CA -0.771 60.427 61.300 -0.171 0.000 1.154 8 I CB 1.763 39.483 38.000 -0.466 0.000 1.315 8 I HN 0.767 nan 8.210 nan 0.000 0.448 9 G N 7.571 116.392 108.800 0.035 0.000 2.866 9 G HA2 0.507 4.469 3.960 0.004 0.000 0.318 9 G HA3 0.507 4.469 3.960 0.004 0.000 0.318 9 G C -0.296 174.708 174.900 0.173 0.000 1.336 9 G CA -0.355 44.877 45.100 0.220 0.000 1.067 9 G HN 0.321 nan 8.290 nan 0.000 0.515 10 I N 1.934 122.623 120.570 0.198 0.000 2.696 10 I HA 0.330 4.502 4.170 0.004 0.000 0.284 10 I C 0.305 176.536 176.117 0.189 0.000 1.129 10 I CA -0.456 60.924 61.300 0.134 0.000 1.410 10 I CB 0.783 38.820 38.000 0.062 0.000 1.399 10 I HN 0.281 nan 8.210 nan 0.000 0.579 11 I N 3.568 124.201 120.570 0.105 0.000 2.563 11 I HA 0.281 4.454 4.170 0.004 0.000 0.285 11 I C 0.201 176.369 176.117 0.085 0.000 1.123 11 I CA -0.407 60.946 61.300 0.088 0.000 1.059 11 I CB 2.085 40.112 38.000 0.046 0.000 1.229 11 I HN 0.671 nan 8.210 nan 0.000 0.442 12 G N 4.753 113.595 108.800 0.071 0.000 2.350 12 G HA2 0.578 4.541 3.960 0.004 0.000 0.306 12 G HA3 0.578 4.541 3.960 0.004 0.000 0.306 12 G C -0.082 174.885 174.900 0.113 0.000 1.094 12 G CA -0.270 44.876 45.100 0.077 0.000 0.953 12 G HN 0.712 nan 8.290 nan 0.000 0.420 13 A N 5.538 128.490 122.820 0.220 0.000 2.937 13 A HA 0.615 4.937 4.320 0.004 0.000 0.338 13 A C -1.899 175.997 177.584 0.520 0.000 1.273 13 A CA -1.456 50.864 52.037 0.471 0.000 0.937 13 A CB 0.882 20.142 19.000 0.434 0.000 1.133 13 A HN 0.464 nan 8.150 nan 0.000 0.491 14 P HA 0.091 nan 4.420 nan 0.000 0.225 14 P C -0.740 176.833 177.300 0.456 0.000 1.768 14 P CA 0.166 63.494 63.100 0.380 0.000 0.943 14 P CB -0.562 31.285 31.700 0.246 0.000 1.936 15 F N 1.913 121.942 119.950 0.133 0.000 2.422 15 F HA 0.400 4.929 4.527 0.003 0.000 0.333 15 F C 1.086 176.861 175.800 -0.041 0.000 1.095 15 F CA -0.496 57.437 58.000 -0.112 0.000 1.038 15 F CB 1.852 40.514 39.000 -0.564 0.000 1.156 15 F HN 0.017 nan 8.300 nan 0.000 0.483 16 S N 2.696 117.888 115.700 -0.845 0.000 2.679 16 S HA 0.152 4.625 4.470 0.004 0.000 0.258 16 S C 0.951 175.076 174.600 -0.792 0.000 1.068 16 S CA -0.369 57.447 58.200 -0.639 0.000 1.115 16 S CB -0.256 62.776 63.200 -0.281 0.000 1.078 16 S HN 0.692 nan 8.310 nan 0.000 0.603 17 K N 1.494 121.175 120.400 -1.198 0.000 2.633 17 K HA 0.065 4.387 4.320 0.004 0.000 0.193 17 K C 1.505 177.881 176.600 -0.373 0.000 1.033 17 K CA 0.724 56.660 56.287 -0.585 0.000 0.980 17 K CB -0.397 31.976 32.500 -0.212 0.000 0.800 17 K HN 0.582 nan 8.250 nan 0.000 0.493 18 G N 1.042 109.559 108.800 -0.470 0.000 3.042 18 G HA2 -0.069 3.893 3.960 0.004 0.000 0.212 18 G HA3 -0.069 3.893 3.960 0.004 0.000 0.212 18 G C 0.055 174.835 174.900 -0.201 0.000 1.166 18 G CA 0.060 45.099 45.100 -0.102 0.000 0.767 18 G HN 0.325 nan 8.290 nan 0.000 0.546 19 Q N -2.191 117.405 119.800 -0.340 0.000 2.522 19 Q HA 0.482 4.825 4.340 0.004 0.000 0.285 19 Q C -2.687 173.140 176.000 -0.287 0.000 0.982 19 Q CA -1.550 53.953 55.803 -0.501 0.000 0.805 19 Q CB 1.126 29.285 28.738 -0.966 0.000 1.457 19 Q HN -0.125 nan 8.270 nan 0.000 0.394 20 P HA -0.176 nan 4.420 nan 0.000 0.211 20 P C -0.692 176.545 177.300 -0.105 0.000 1.181 20 P CA 1.329 64.354 63.100 -0.125 0.000 0.929 20 P CB 0.080 31.728 31.700 -0.086 0.000 0.789 21 R N 0.076 120.522 120.500 -0.090 0.000 2.473 21 R HA 0.195 4.537 4.340 0.004 0.000 0.315 21 R C 1.605 177.863 176.300 -0.070 0.000 0.972 21 R CA 0.494 56.559 56.100 -0.058 0.000 1.047 21 R CB -0.422 29.860 30.300 -0.029 0.000 0.932 21 R HN 0.223 nan 8.270 nan 0.000 0.411 22 G N 2.214 110.981 108.800 -0.056 0.000 2.623 22 G HA2 -0.112 3.850 3.960 0.004 0.000 0.214 22 G HA3 -0.112 3.850 3.960 0.004 0.000 0.214 22 G C 1.348 176.230 174.900 -0.030 0.000 1.138 22 G CA 0.296 45.361 45.100 -0.058 0.000 0.794 22 G HN 0.724 nan 8.290 nan 0.000 0.535 23 G N 0.493 109.285 108.800 -0.013 0.000 2.501 23 G HA2 -0.148 3.814 3.960 0.004 0.000 0.220 23 G HA3 -0.148 3.814 3.960 0.004 0.000 0.220 23 G C 1.603 176.509 174.900 0.011 0.000 1.114 23 G CA 0.825 45.927 45.100 0.004 0.000 0.757 23 G HN 0.317 nan 8.290 nan 0.000 0.559 24 V N 0.464 120.380 119.914 0.003 0.000 2.688 24 V HA -0.140 3.982 4.120 0.004 0.000 0.256 24 V C 2.465 178.576 176.094 0.028 0.000 1.084 24 V CA 2.154 64.465 62.300 0.017 0.000 1.103 24 V CB -0.291 31.537 31.823 0.008 0.000 0.688 24 V HN 0.586 nan 8.190 nan 0.000 0.480 25 E N -0.268 119.944 120.200 0.020 0.000 2.333 25 E HA -0.134 4.218 4.350 0.004 0.000 0.198 25 E C 0.825 177.465 176.600 0.066 0.000 1.007 25 E CA 0.634 57.066 56.400 0.053 0.000 0.845 25 E CB -0.007 29.722 29.700 0.048 0.000 0.766 25 E HN 0.609 nan 8.360 nan 0.000 0.507 26 E N 0.363 120.592 120.200 0.048 0.000 2.364 26 E HA 0.092 4.445 4.350 0.004 0.000 0.270 26 E C 0.746 177.374 176.600 0.046 0.000 1.398 26 E CA -0.105 56.322 56.400 0.045 0.000 1.721 26 E CB 0.749 30.470 29.700 0.034 0.000 1.525 26 E HN 0.273 nan 8.360 nan 0.000 0.446 27 G N 1.547 110.381 108.800 0.056 0.000 2.599 27 G HA2 -0.043 3.919 3.960 0.004 0.000 0.210 27 G HA3 -0.043 3.919 3.960 0.004 0.000 0.210 27 G C -0.895 174.036 174.900 0.050 0.000 1.177 27 G CA 0.072 45.203 45.100 0.053 0.000 0.835 27 G HN 0.210 nan 8.290 nan 0.000 0.575 28 P HA -0.076 nan 4.420 nan 0.000 0.216 28 P C 1.951 179.273 177.300 0.036 0.000 1.150 28 P CA 1.767 64.898 63.100 0.052 0.000 0.843 28 P CB -0.076 31.663 31.700 0.066 0.000 0.787 29 T N -0.589 113.987 114.554 0.036 0.000 2.698 29 T HA -0.112 4.240 4.350 0.004 0.000 0.260 29 T C 1.806 176.519 174.700 0.021 0.000 1.044 29 T CA 1.880 63.995 62.100 0.025 0.000 1.149 29 T CB -1.105 67.778 68.868 0.025 0.000 0.864 29 T HN 0.002 nan 8.240 nan 0.000 0.419 30 V N 0.486 120.415 119.914 0.025 0.000 2.358 30 V HA -0.038 4.084 4.120 0.004 0.000 0.246 30 V C 2.366 178.473 176.094 0.021 0.000 1.047 30 V CA 1.401 63.714 62.300 0.022 0.000 1.035 30 V CB -1.223 30.615 31.823 0.026 0.000 0.658 30 V HN 0.402 nan 8.190 nan 0.000 0.452 31 L N -0.426 120.812 121.223 0.024 0.000 2.042 31 L HA -0.155 4.187 4.340 0.004 0.000 0.210 31 L C 3.188 180.066 176.870 0.014 0.000 1.076 31 L CA 2.168 57.020 54.840 0.021 0.000 0.749 31 L CB -0.403 41.671 42.059 0.025 0.000 0.893 31 L HN 0.286 nan 8.230 nan 0.000 0.432 32 R N 0.284 120.792 120.500 0.014 0.000 2.062 32 R HA -0.183 4.159 4.340 0.004 0.000 0.231 32 R C 2.189 178.491 176.300 0.003 0.000 1.136 32 R CA 1.652 57.755 56.100 0.006 0.000 0.948 32 R CB -0.319 29.984 30.300 0.005 0.000 0.845 32 R HN 0.371 nan 8.270 nan 0.000 0.430 33 K N 0.506 120.909 120.400 0.006 0.000 2.520 33 K HA -0.032 4.290 4.320 0.004 0.000 0.197 33 K C 1.614 178.217 176.600 0.005 0.000 1.043 33 K CA 1.379 57.669 56.287 0.004 0.000 0.944 33 K CB 0.039 32.543 32.500 0.007 0.000 0.770 33 K HN 0.092 nan 8.250 nan 0.000 0.480 34 A N 1.171 123.995 122.820 0.007 0.000 1.935 34 A HA 0.232 4.554 4.320 0.004 0.000 0.214 34 A C 1.702 179.288 177.584 0.003 0.000 1.178 34 A CA 0.932 52.974 52.037 0.008 0.000 0.640 34 A CB -0.221 18.786 19.000 0.012 0.000 0.825 34 A HN 0.623 nan 8.150 nan 0.000 0.447 35 G N -1.815 106.984 108.800 -0.001 0.000 2.148 35 G HA2 -0.088 3.874 3.960 0.004 0.000 0.120 35 G HA3 -0.088 3.874 3.960 0.004 0.000 0.120 35 G C 0.548 175.441 174.900 -0.011 0.000 1.034 35 G CA 0.342 45.438 45.100 -0.007 0.000 0.710 35 G HN 0.570 nan 8.290 nan 0.000 0.495 36 L N 0.802 122.019 121.223 -0.010 0.000 1.956 36 L HA 0.097 4.440 4.340 0.004 0.000 0.216 36 L C 2.760 179.609 176.870 -0.035 0.000 1.073 36 L CA 2.668 57.500 54.840 -0.013 0.000 0.762 36 L CB -0.594 41.462 42.059 -0.006 0.000 0.889 36 L HN 0.376 nan 8.230 nan 0.000 0.433 37 L N -1.189 120.007 121.223 -0.044 0.000 2.093 37 L HA -0.149 4.194 4.340 0.004 0.000 0.208 37 L C 2.489 179.323 176.870 -0.060 0.000 1.085 37 L CA 0.875 55.675 54.840 -0.067 0.000 0.755 37 L CB -0.733 41.287 42.059 -0.064 0.000 0.904 37 L HN 0.268 nan 8.230 nan 0.000 0.435 38 E N 0.823 120.998 120.200 -0.042 0.000 2.051 38 E HA -0.176 4.177 4.350 0.004 0.000 0.192 38 E C 2.167 178.747 176.600 -0.034 0.000 0.991 38 E CA 1.261 57.640 56.400 -0.036 0.000 0.799 38 E CB -0.112 29.573 29.700 -0.025 0.000 0.748 38 E HN 0.348 nan 8.360 nan 0.000 0.449 39 K N 0.122 120.505 120.400 -0.029 0.000 2.097 39 K HA -0.011 4.311 4.320 0.004 0.000 0.205 39 K C 2.177 178.756 176.600 -0.035 0.000 1.050 39 K CA 0.720 56.993 56.287 -0.025 0.000 0.938 39 K CB -0.163 32.328 32.500 -0.015 0.000 0.718 39 K HN 0.087 nan 8.250 nan 0.000 0.442 40 L N 1.198 122.390 121.223 -0.052 0.000 2.083 40 L HA -0.200 4.143 4.340 0.004 0.000 0.209 40 L C 2.151 178.972 176.870 -0.082 0.000 1.083 40 L CA 1.372 56.162 54.840 -0.083 0.000 0.752 40 L CB -0.238 41.724 42.059 -0.161 0.000 0.899 40 L HN 0.136 nan 8.230 nan 0.000 0.433 41 K N -0.273 120.084 120.400 -0.071 0.000 2.288 41 K HA -0.111 4.211 4.320 0.004 0.000 0.201 41 K C 1.736 178.312 176.600 -0.041 0.000 1.048 41 K CA 0.604 56.856 56.287 -0.059 0.000 0.956 41 K CB 0.053 32.520 32.500 -0.055 0.000 0.746 41 K HN 0.337 nan 8.250 nan 0.000 0.461 42 E N 0.800 120.980 120.200 -0.034 0.000 2.409 42 E HA -0.116 4.236 4.350 0.004 0.000 0.198 42 E C 0.108 176.695 176.600 -0.021 0.000 1.024 42 E CA 0.752 57.138 56.400 -0.023 0.000 0.861 42 E CB 0.204 29.893 29.700 -0.018 0.000 0.788 42 E HN 0.355 nan 8.360 nan 0.000 0.521 43 Q N -0.250 119.533 119.800 -0.029 0.000 2.240 43 Q HA 0.107 4.450 4.340 0.004 0.000 0.260 43 Q C 0.230 176.215 176.000 -0.025 0.000 1.018 43 Q CA -0.382 55.405 55.803 -0.027 0.000 0.898 43 Q CB 0.977 29.694 28.738 -0.034 0.000 1.301 43 Q HN 0.101 nan 8.270 nan 0.000 0.469 44 E N -0.675 119.517 120.200 -0.014 0.000 2.445 44 E HA -0.029 4.323 4.350 0.004 0.000 0.204 44 E C -0.651 175.939 176.600 -0.018 0.000 1.194 44 E CA -0.167 56.227 56.400 -0.011 0.000 0.950 44 E CB -0.386 29.315 29.700 0.002 0.000 0.976 44 E HN 0.290 nan 8.360 nan 0.000 0.519 45 C N 1.714 120.991 119.300 -0.039 0.000 2.644 45 C HA 0.156 4.619 4.460 0.004 0.000 0.417 45 C C 0.339 175.279 174.990 -0.083 0.000 1.304 45 C CA -0.762 58.211 59.018 -0.074 0.000 2.035 45 C CB 0.058 27.713 27.740 -0.142 0.000 2.673 45 C HN 0.426 nan 8.230 nan 0.000 0.602 46 D N 2.018 122.367 120.400 -0.085 0.000 2.392 46 D HA 0.447 5.089 4.640 0.004 0.000 0.228 46 D C -0.650 175.587 176.300 -0.104 0.000 1.074 46 D CA -0.026 53.929 54.000 -0.075 0.000 0.838 46 D CB 1.069 41.842 40.800 -0.046 0.000 1.067 46 D HN 0.300 nan 8.370 nan 0.000 0.511 47 V N 4.388 124.236 119.914 -0.110 0.000 2.547 47 V HA 0.520 4.642 4.120 0.004 0.000 0.299 47 V C 0.184 176.207 176.094 -0.118 0.000 1.040 47 V CA -0.687 61.538 62.300 -0.124 0.000 0.913 47 V CB 1.915 33.659 31.823 -0.132 0.000 0.992 47 V HN 0.357 nan 8.190 nan 0.000 0.449 48 K N 2.334 122.655 120.400 -0.132 0.000 2.764 48 K HA 0.250 4.572 4.320 0.004 0.000 0.239 48 K C -1.028 175.413 176.600 -0.266 0.000 1.048 48 K CA -0.570 55.580 56.287 -0.228 0.000 1.057 48 K CB 1.184 33.493 32.500 -0.318 0.000 1.251 48 K HN 0.754 nan 8.250 nan 0.000 0.524 49 D N 1.905 122.200 120.400 -0.175 0.000 2.368 49 D HA -0.049 4.593 4.640 0.004 0.000 0.268 49 D C 0.245 176.462 176.300 -0.138 0.000 1.298 49 D CA 0.157 54.101 54.000 -0.093 0.000 0.938 49 D CB 0.349 41.111 40.800 -0.064 0.000 1.101 49 D HN 0.334 nan 8.370 nan 0.000 0.509 50 Y N 2.672 122.948 120.300 -0.039 0.000 2.542 50 Y HA 0.159 4.711 4.550 0.004 0.000 0.326 50 Y C 1.863 177.736 175.900 -0.045 0.000 1.218 50 Y CA 0.635 58.712 58.100 -0.038 0.000 1.277 50 Y CB -0.379 38.063 38.460 -0.031 0.000 1.064 50 Y HN 0.645 nan 8.280 nan 0.000 0.499 51 G N 0.386 109.212 108.800 0.043 0.000 2.855 51 G HA2 -0.266 3.696 3.960 0.004 0.000 0.352 51 G HA3 -0.266 3.696 3.960 0.004 0.000 0.352 51 G C -1.170 173.730 174.900 0.001 0.000 1.415 51 G CA -0.672 44.431 45.100 0.005 0.000 0.871 51 G HN 0.252 nan 8.290 nan 0.000 0.543 52 D N 0.484 120.864 120.400 -0.033 0.000 2.316 52 D HA 0.466 5.108 4.640 0.004 0.000 0.245 52 D C 1.123 177.324 176.300 -0.166 0.000 1.171 52 D CA -0.251 53.712 54.000 -0.063 0.000 0.856 52 D CB 0.788 41.561 40.800 -0.045 0.000 1.090 52 D HN 0.569 nan 8.370 nan 0.000 0.476 53 L N 4.721 125.787 121.223 -0.262 0.000 2.525 53 L HA 0.141 4.484 4.340 0.004 0.000 0.278 53 L C -1.757 174.631 176.870 -0.803 0.000 1.218 53 L CA -1.090 53.439 54.840 -0.518 0.000 0.878 53 L CB -0.002 41.664 42.059 -0.656 0.000 1.127 53 L HN 0.231 nan 8.230 nan 0.000 0.492 54 P HA 0.237 nan 4.420 nan 0.000 0.295 54 P C -1.174 175.880 177.300 -0.409 0.000 1.354 54 P CA -0.365 62.487 63.100 -0.412 0.000 0.814 54 P CB 0.541 32.122 31.700 -0.198 0.000 0.935 55 F N 2.463 122.417 119.950 0.005 0.000 2.334 55 F HA 0.508 5.037 4.527 0.004 0.000 0.367 55 F C 1.127 176.937 175.800 0.017 0.000 1.115 55 F CA -0.986 57.010 58.000 -0.006 0.000 1.116 55 F CB 0.750 39.770 39.000 0.033 0.000 1.230 55 F HN 0.309 nan 8.300 nan 0.000 0.484 56 A N 2.840 125.747 122.820 0.146 0.000 2.332 56 A HA 0.369 4.692 4.320 0.004 0.000 0.258 56 A C 0.178 177.825 177.584 0.104 0.000 1.087 56 A CA -0.703 51.389 52.037 0.093 0.000 0.802 56 A CB 0.179 19.207 19.000 0.046 0.000 1.042 56 A HN 0.713 nan 8.150 nan 0.000 0.489 57 D N -0.193 120.256 120.400 0.083 0.000 2.344 57 D HA 0.314 4.957 4.640 0.004 0.000 0.244 57 D C -0.617 175.719 176.300 0.060 0.000 1.134 57 D CA 0.096 54.144 54.000 0.080 0.000 0.930 57 D CB 0.899 41.738 40.800 0.065 0.000 1.175 57 D HN 0.320 nan 8.370 nan 0.000 0.437 58 I N 1.624 122.232 120.570 0.062 0.000 2.521 58 I HA 0.104 4.277 4.170 0.004 0.000 0.277 58 I C -1.570 174.577 176.117 0.049 0.000 1.054 58 I CA -1.957 59.372 61.300 0.048 0.000 1.117 58 I CB 2.198 40.224 38.000 0.043 0.000 1.217 58 I HN 0.217 nan 8.210 nan 0.000 0.469 59 P HA -0.135 nan 4.420 nan 0.000 0.222 59 P C -0.183 177.141 177.300 0.040 0.000 1.142 59 P CA 1.207 64.330 63.100 0.038 0.000 0.788 59 P CB 0.155 31.874 31.700 0.031 0.000 0.767 60 N N 1.242 119.968 118.700 0.044 0.000 2.408 60 N HA 0.197 4.939 4.740 0.004 0.000 0.280 60 N C -0.413 175.133 175.510 0.060 0.000 1.002 60 N CA -0.142 52.938 53.050 0.049 0.000 0.907 60 N CB 1.439 39.953 38.487 0.046 0.000 1.161 60 N HN -0.035 nan 8.380 nan 0.000 0.488 61 D N 0.757 121.198 120.400 0.069 0.000 3.937 61 D HA 0.010 4.653 4.640 0.004 0.000 0.250 61 D C -0.823 175.533 176.300 0.093 0.000 1.434 61 D CA -0.148 53.903 54.000 0.086 0.000 0.834 61 D CB 0.390 41.241 40.800 0.085 0.000 1.395 61 D HN 0.204 nan 8.370 nan 0.000 0.778 62 S N 1.536 117.293 115.700 0.096 0.000 2.533 62 S HA 0.188 4.660 4.470 0.004 0.000 0.282 62 S C -2.258 172.419 174.600 0.128 0.000 1.304 62 S CA -0.523 57.733 58.200 0.094 0.000 1.063 62 S CB 0.796 64.047 63.200 0.086 0.000 0.881 62 S HN 0.083 nan 8.310 nan 0.000 0.493 63 P HA -0.004 nan 4.420 nan 0.000 0.257 63 P C -0.302 177.083 177.300 0.142 0.000 1.269 63 P CA -0.098 63.075 63.100 0.122 0.000 1.122 63 P CB -0.485 31.256 31.700 0.070 0.000 1.285 64 F N 4.490 124.486 119.950 0.075 0.000 2.408 64 F HA -0.151 4.378 4.527 0.004 0.000 0.361 64 F C 1.451 177.283 175.800 0.053 0.000 1.108 64 F CA 0.985 59.028 58.000 0.072 0.000 0.982 64 F CB -0.660 38.401 39.000 0.102 0.000 0.980 64 F HN 0.517 nan 8.300 nan 0.000 0.557 65 Q N 2.600 122.196 119.800 -0.341 0.000 2.186 65 Q HA -0.352 3.991 4.340 0.004 0.000 0.196 65 Q C 1.260 177.210 176.000 -0.083 0.000 2.871 65 Q CA 2.427 58.067 55.803 -0.272 0.000 0.347 65 Q CB -1.325 27.210 28.738 -0.338 0.000 0.612 65 Q HN 0.805 nan 8.270 nan 0.000 0.414 66 I N -3.872 116.692 120.570 -0.010 0.000 4.774 66 I HA 0.284 4.456 4.170 0.004 0.000 0.330 66 I C 0.455 176.627 176.117 0.092 0.000 1.287 66 I CA -0.458 60.862 61.300 0.033 0.000 1.311 66 I CB 0.853 38.865 38.000 0.021 0.000 1.315 66 I HN 0.054 nan 8.210 nan 0.000 0.459 67 V N 4.318 124.327 119.914 0.159 0.000 2.539 67 V HA -0.006 4.116 4.120 0.004 0.000 0.300 67 V C 0.206 176.422 176.094 0.204 0.000 1.019 67 V CA 0.704 63.134 62.300 0.217 0.000 1.160 67 V CB -0.488 31.545 31.823 0.350 0.000 0.901 67 V HN 0.320 nan 8.190 nan 0.000 0.481 68 K N 3.466 123.956 120.400 0.150 0.000 2.267 68 K HA 0.427 4.750 4.320 0.004 0.000 0.236 68 K C 0.791 177.478 176.600 0.145 0.000 1.030 68 K CA -0.870 55.493 56.287 0.127 0.000 0.930 68 K CB 0.235 32.778 32.500 0.072 0.000 1.182 68 K HN 0.524 nan 8.250 nan 0.000 0.474 69 N N 1.248 120.022 118.700 0.122 0.000 2.704 69 N HA -0.166 4.577 4.740 0.004 0.000 0.259 69 N C -1.834 173.781 175.510 0.176 0.000 0.957 69 N CA 0.653 53.782 53.050 0.133 0.000 0.804 69 N CB -0.838 37.716 38.487 0.112 0.000 0.917 69 N HN 0.507 nan 8.380 nan 0.000 0.545 70 P HA -0.166 nan 4.420 nan 0.000 0.215 70 P C 1.225 178.587 177.300 0.103 0.000 1.153 70 P CA 1.384 64.638 63.100 0.257 0.000 0.853 70 P CB 0.226 32.091 31.700 0.275 0.000 0.788 71 R N 0.001 120.540 120.500 0.065 0.000 2.073 71 R HA 0.013 4.355 4.340 0.004 0.000 0.229 71 R C 2.815 179.079 176.300 -0.061 0.000 1.120 71 R CA 1.533 57.625 56.100 -0.013 0.000 0.967 71 R CB -1.522 28.792 30.300 0.023 0.000 0.862 71 R HN 0.163 nan 8.270 nan 0.000 0.436 72 S N -0.003 115.712 115.700 0.026 0.000 2.353 72 S HA -0.131 4.341 4.470 0.004 0.000 0.222 72 S C 2.020 176.567 174.600 -0.089 0.000 1.035 72 S CA 1.495 59.731 58.200 0.060 0.000 1.025 72 S CB -0.343 63.010 63.200 0.255 0.000 0.902 72 S HN 0.043 nan 8.310 nan 0.000 0.440 73 V N 1.484 121.474 119.914 0.127 0.000 2.223 73 V HA -0.160 3.962 4.120 0.004 0.000 0.244 73 V C 2.653 178.525 176.094 -0.371 0.000 1.045 73 V CA 2.094 64.438 62.300 0.074 0.000 1.000 73 V CB -1.511 30.499 31.823 0.311 0.000 0.635 73 V HN 0.601 nan 8.190 nan 0.000 0.445 74 G N -0.584 107.797 108.800 -0.698 0.000 2.501 74 G HA2 -0.315 3.648 3.960 0.004 0.000 0.220 74 G HA3 -0.315 3.648 3.960 0.004 0.000 0.220 74 G C 1.563 176.209 174.900 -0.423 0.000 1.114 74 G CA 1.209 45.583 45.100 -1.210 0.000 0.757 74 G HN 0.477 nan 8.290 nan 0.000 0.559 75 K N 0.777 120.939 120.400 -0.397 0.000 2.211 75 K HA 0.396 4.718 4.320 0.004 0.000 0.201 75 K C 2.551 178.895 176.600 -0.426 0.000 1.052 75 K CA 1.096 57.178 56.287 -0.342 0.000 0.973 75 K CB -0.408 31.950 32.500 -0.236 0.000 0.766 75 K HN 0.086 nan 8.250 nan 0.000 0.466 76 A N 0.053 122.479 122.820 -0.657 0.000 1.873 76 A HA -0.091 4.232 4.320 0.004 0.000 0.215 76 A C 2.257 179.550 177.584 -0.486 0.000 1.186 76 A CA 2.018 53.528 52.037 -0.879 0.000 0.616 76 A CB -0.909 16.904 19.000 -1.978 0.000 0.823 76 A HN 0.324 nan 8.150 nan 0.000 0.442 77 S N -0.762 114.725 115.700 -0.355 0.000 2.353 77 S HA -0.209 4.264 4.470 0.004 0.000 0.222 77 S C 1.969 176.370 174.600 -0.333 0.000 1.035 77 S CA 1.551 59.690 58.200 -0.101 0.000 1.025 77 S CB -0.350 63.009 63.200 0.265 0.000 0.902 77 S HN 0.725 nan 8.310 nan 0.000 0.440 78 E N 0.827 120.564 120.200 -0.772 0.000 2.114 78 E HA -0.264 4.088 4.350 0.004 0.000 0.199 78 E C 2.185 178.407 176.600 -0.630 0.000 1.008 78 E CA 1.432 57.018 56.400 -1.356 0.000 0.810 78 E CB -0.079 28.732 29.700 -1.483 0.000 0.739 78 E HN 0.557 nan 8.360 nan 0.000 0.456 79 Q N -0.139 119.446 119.800 -0.360 0.000 1.967 79 Q HA -0.180 4.162 4.340 0.004 0.000 0.202 79 Q C 2.430 178.378 176.000 -0.088 0.000 0.985 79 Q CA 1.453 57.164 55.803 -0.154 0.000 0.839 79 Q CB -0.281 28.474 28.738 0.029 0.000 0.906 79 Q HN 0.309 nan 8.270 nan 0.000 0.423 80 L N 0.755 121.976 121.223 -0.003 0.000 2.187 80 L HA -0.142 4.200 4.340 0.004 0.000 0.213 80 L C 2.023 178.890 176.870 -0.005 0.000 1.100 80 L CA 1.921 56.787 54.840 0.043 0.000 0.765 80 L CB -0.641 41.488 42.059 0.117 0.000 0.904 80 L HN 0.151 nan 8.230 nan 0.000 0.437 81 A N -0.245 122.534 122.820 -0.068 0.000 1.855 81 A HA -0.032 4.291 4.320 0.004 0.000 0.215 81 A C 2.372 179.930 177.584 -0.045 0.000 1.191 81 A CA 1.452 53.471 52.037 -0.029 0.000 0.613 81 A CB -1.643 17.300 19.000 -0.095 0.000 0.829 81 A HN 0.497 nan 8.150 nan 0.000 0.442 82 G N -0.569 108.164 108.800 -0.112 0.000 2.462 82 G HA2 -0.257 3.705 3.960 0.004 0.000 0.220 82 G HA3 -0.257 3.705 3.960 0.004 0.000 0.220 82 G C 1.612 176.468 174.900 -0.074 0.000 1.121 82 G CA 1.543 46.591 45.100 -0.087 0.000 0.758 82 G HN 0.516 nan 8.290 nan 0.000 0.559 83 K N 0.144 120.498 120.400 -0.077 0.000 2.167 83 K HA 0.128 4.451 4.320 0.004 0.000 0.203 83 K C 2.445 178.955 176.600 -0.149 0.000 1.052 83 K CA 0.650 56.874 56.287 -0.105 0.000 0.956 83 K CB -0.426 32.027 32.500 -0.078 0.000 0.735 83 K HN 0.152 nan 8.250 nan 0.000 0.451 84 V N 0.639 120.508 119.914 -0.074 0.000 2.379 84 V HA -0.129 3.993 4.120 0.004 0.000 0.245 84 V C 2.192 178.259 176.094 -0.044 0.000 1.044 84 V CA 1.815 64.084 62.300 -0.053 0.000 1.036 84 V CB -0.574 31.284 31.823 0.058 0.000 0.664 84 V HN 0.430 nan 8.190 nan 0.000 0.453 85 A N -0.772 122.044 122.820 -0.006 0.000 2.019 85 A HA -0.250 4.072 4.320 0.004 0.000 0.219 85 A C 2.232 179.795 177.584 -0.035 0.000 1.164 85 A CA 1.860 53.902 52.037 0.009 0.000 0.644 85 A CB -0.436 18.575 19.000 0.019 0.000 0.805 85 A HN 0.634 nan 8.150 nan 0.000 0.449 86 E N 0.065 120.216 120.200 -0.082 0.000 2.072 86 E HA -0.135 4.217 4.350 0.004 0.000 0.191 86 E C 1.947 178.467 176.600 -0.134 0.000 0.985 86 E CA 1.656 57.997 56.400 -0.098 0.000 0.801 86 E CB -0.121 29.505 29.700 -0.124 0.000 0.750 86 E HN 0.564 nan 8.360 nan 0.000 0.452 87 V N -0.875 118.882 119.914 -0.262 0.000 2.871 87 V HA -0.013 4.109 4.120 0.004 0.000 0.256 87 V C 1.545 177.598 176.094 -0.067 0.000 1.082 87 V CA 0.987 63.125 62.300 -0.269 0.000 1.105 87 V CB -0.196 31.338 31.823 -0.482 0.000 0.713 87 V HN 0.023 nan 8.190 nan 0.000 0.473 88 K N 1.053 121.432 120.400 -0.036 0.000 2.525 88 K HA 0.111 4.433 4.320 0.004 0.000 0.192 88 K C 1.653 178.288 176.600 0.058 0.000 1.029 88 K CA 0.659 56.978 56.287 0.052 0.000 1.029 88 K CB -0.040 32.522 32.500 0.104 0.000 0.814 88 K HN 0.620 nan 8.250 nan 0.000 0.503 89 K N 0.183 120.597 120.400 0.024 0.000 2.214 89 K HA 0.042 4.364 4.320 0.004 0.000 0.201 89 K C 1.612 178.241 176.600 0.048 0.000 1.049 89 K CA 0.137 56.441 56.287 0.028 0.000 0.978 89 K CB -0.015 32.493 32.500 0.013 0.000 0.842 89 K HN -0.060 nan 8.250 nan 0.000 0.474 90 N N 1.389 120.127 118.700 0.063 0.000 2.519 90 N HA -0.116 4.627 4.740 0.004 0.000 0.186 90 N C 0.481 176.034 175.510 0.071 0.000 1.062 90 N CA 1.388 54.487 53.050 0.081 0.000 0.910 90 N CB 0.091 38.663 38.487 0.143 0.000 0.958 90 N HN 0.384 nan 8.380 nan 0.000 0.445 91 G N 0.601 109.446 108.800 0.074 0.000 2.303 91 G HA2 -0.247 3.716 3.960 0.004 0.000 0.260 91 G HA3 -0.247 3.716 3.960 0.004 0.000 0.260 91 G C -0.536 174.405 174.900 0.069 0.000 1.106 91 G CA 0.138 45.285 45.100 0.078 0.000 0.900 91 G HN 0.560 nan 8.290 nan 0.000 0.495 92 R N -1.092 119.449 120.500 0.067 0.000 2.808 92 R HA 0.747 5.089 4.340 0.004 0.000 0.272 92 R C -0.015 176.302 176.300 0.028 0.000 0.995 92 R CA -1.219 54.913 56.100 0.054 0.000 0.917 92 R CB 1.585 31.932 30.300 0.078 0.000 1.217 92 R HN 0.142 nan 8.270 nan 0.000 0.471 93 I N 2.019 122.609 120.570 0.033 0.000 2.416 93 I HA 0.077 4.249 4.170 0.004 0.000 0.288 93 I C 0.408 176.526 176.117 0.002 0.000 1.051 93 I CA -0.194 61.118 61.300 0.020 0.000 1.375 93 I CB 1.308 39.395 38.000 0.146 0.000 1.407 93 I HN 0.690 nan 8.210 nan 0.000 0.516 94 S N 7.573 123.229 115.700 -0.074 0.000 2.510 94 S HA 0.306 4.779 4.470 0.004 0.000 0.279 94 S C -0.445 174.160 174.600 0.009 0.000 1.284 94 S CA -0.705 57.465 58.200 -0.050 0.000 1.059 94 S CB 0.918 64.077 63.200 -0.069 0.000 0.901 94 S HN 0.606 nan 8.310 nan 0.000 0.491 95 L N 4.696 125.946 121.223 0.045 0.000 2.356 95 L HA 0.455 4.798 4.340 0.004 0.000 0.264 95 L C -1.153 175.757 176.870 0.067 0.000 1.029 95 L CA -0.745 54.145 54.840 0.083 0.000 0.897 95 L CB 0.766 42.891 42.059 0.110 0.000 1.256 95 L HN 0.619 nan 8.230 nan 0.000 0.444 96 V N 5.913 125.867 119.914 0.067 0.000 2.427 96 V HA 0.106 4.229 4.120 0.004 0.000 0.268 96 V C 0.873 177.013 176.094 0.077 0.000 1.046 96 V CA -0.090 62.262 62.300 0.086 0.000 0.970 96 V CB 1.256 33.149 31.823 0.116 0.000 1.001 96 V HN 0.654 nan 8.190 nan 0.000 0.476 97 L N 5.392 126.664 121.223 0.080 0.000 2.928 97 L HA 0.336 4.678 4.340 0.004 0.000 0.236 97 L C 1.559 178.483 176.870 0.091 0.000 1.290 97 L CA -0.186 54.695 54.840 0.068 0.000 1.099 97 L CB -0.345 41.749 42.059 0.058 0.000 1.437 97 L HN 0.816 nan 8.230 nan 0.000 0.493 98 G N -0.290 108.578 108.800 0.114 0.000 2.785 98 G HA2 0.196 4.158 3.960 0.004 0.000 0.256 98 G HA3 0.196 4.158 3.960 0.004 0.000 0.256 98 G C 0.874 175.850 174.900 0.127 0.000 1.248 98 G CA 0.238 45.430 45.100 0.154 0.000 0.914 98 G HN 0.369 nan 8.290 nan 0.000 0.580 99 G N -0.395 108.497 108.800 0.153 0.000 2.558 99 G HA2 0.265 4.227 3.960 0.004 0.000 0.218 99 G HA3 0.265 4.227 3.960 0.004 0.000 0.218 99 G C 0.318 175.273 174.900 0.093 0.000 1.567 99 G CA 0.787 45.950 45.100 0.106 0.000 0.950 99 G HN 0.916 nan 8.290 nan 0.000 0.517 100 D N -2.757 117.704 120.400 0.101 0.000 2.253 100 D HA 0.226 4.868 4.640 0.004 0.000 0.249 100 D C 0.817 177.266 176.300 0.249 0.000 1.049 100 D CA -0.623 53.473 54.000 0.160 0.000 0.929 100 D CB 1.077 41.956 40.800 0.132 0.000 1.176 100 D HN 0.413 nan 8.370 nan 0.000 0.437 101 H N -0.166 119.020 119.070 0.193 0.000 2.518 101 H HA -0.156 4.402 4.556 0.004 0.000 0.292 101 H C 1.724 177.205 175.328 0.255 0.000 1.068 101 H CA 0.948 57.110 56.048 0.190 0.000 1.275 101 H CB 0.377 30.239 29.762 0.168 0.000 1.375 101 H HN 0.540 nan 8.280 nan 0.000 0.563 102 S N 0.238 116.173 115.700 0.392 0.000 2.400 102 S HA -0.180 4.292 4.470 0.004 0.000 0.232 102 S C 1.892 176.668 174.600 0.294 0.000 1.025 102 S CA 1.016 59.401 58.200 0.308 0.000 0.993 102 S CB -0.536 62.849 63.200 0.308 0.000 0.808 102 S HN 0.386 nan 8.310 nan 0.000 0.478 103 L N 1.310 122.716 121.223 0.305 0.000 2.549 103 L HA 0.037 4.379 4.340 0.004 0.000 0.230 103 L C 2.833 179.871 176.870 0.279 0.000 1.162 103 L CA 0.730 55.715 54.840 0.240 0.000 0.834 103 L CB -0.722 41.463 42.059 0.210 0.000 0.947 103 L HN 0.458 nan 8.230 nan 0.000 0.452 104 A N 0.364 123.400 122.820 0.359 0.000 1.933 104 A HA -0.170 4.152 4.320 0.004 0.000 0.218 104 A C 2.243 180.020 177.584 0.322 0.000 1.175 104 A CA 1.372 53.646 52.037 0.394 0.000 0.628 104 A CB -0.527 18.808 19.000 0.557 0.000 0.814 104 A HN 0.373 nan 8.150 nan 0.000 0.444 105 I N -0.300 120.445 120.570 0.292 0.000 2.151 105 I HA -0.275 3.898 4.170 0.004 0.000 0.243 105 I C 2.650 178.970 176.117 0.337 0.000 1.080 105 I CA 1.408 62.868 61.300 0.267 0.000 1.339 105 I CB -0.529 37.623 38.000 0.253 0.000 1.039 105 I HN 0.411 nan 8.210 nan 0.000 0.409 106 G N -0.945 108.067 108.800 0.354 0.000 2.403 106 G HA2 -0.220 3.743 3.960 0.004 0.000 0.216 106 G HA3 -0.220 3.743 3.960 0.004 0.000 0.216 106 G C 1.730 176.769 174.900 0.232 0.000 1.154 106 G CA 0.866 46.158 45.100 0.321 0.000 0.784 106 G HN 0.373 nan 8.290 nan 0.000 0.538 107 S N 0.310 116.149 115.700 0.232 0.000 2.335 107 S HA -0.032 4.440 4.470 0.004 0.000 0.216 107 S C 2.403 177.106 174.600 0.172 0.000 1.032 107 S CA 0.934 59.286 58.200 0.253 0.000 1.000 107 S CB -0.348 63.064 63.200 0.353 0.000 0.928 107 S HN 0.303 nan 8.310 nan 0.000 0.434 108 I N 1.522 122.080 120.570 -0.019 0.000 2.315 108 I HA -0.175 3.997 4.170 0.004 0.000 0.251 108 I C 2.745 178.849 176.117 -0.021 0.000 1.125 108 I CA 1.404 62.539 61.300 -0.274 0.000 1.392 108 I CB -0.578 37.330 38.000 -0.153 0.000 1.065 108 I HN 0.436 nan 8.210 nan 0.000 0.424 109 S N 1.151 116.921 115.700 0.117 0.000 2.335 109 S HA -0.124 4.348 4.470 0.004 0.000 0.216 109 S C 2.194 176.900 174.600 0.177 0.000 1.032 109 S CA 1.628 59.934 58.200 0.177 0.000 1.000 109 S CB -0.805 62.597 63.200 0.337 0.000 0.928 109 S HN 0.477 nan 8.310 nan 0.000 0.434 110 G N 0.049 108.961 108.800 0.187 0.000 2.450 110 G HA2 -0.237 3.726 3.960 0.004 0.000 0.220 110 G HA3 -0.237 3.726 3.960 0.004 0.000 0.220 110 G C 1.456 176.472 174.900 0.193 0.000 1.130 110 G CA 1.155 46.344 45.100 0.148 0.000 0.760 110 G HN 0.830 nan 8.290 nan 0.000 0.557 111 H N 0.434 119.569 119.070 0.109 0.000 2.357 111 H HA 0.122 4.680 4.556 0.004 0.000 0.301 111 H C 2.683 178.096 175.328 0.141 0.000 1.082 111 H CA 0.797 56.939 56.048 0.156 0.000 1.342 111 H CB 0.102 30.008 29.762 0.238 0.000 1.389 111 H HN 0.338 nan 8.280 nan 0.000 0.511 112 A N 0.892 123.768 122.820 0.094 0.000 2.168 112 A HA -0.061 4.262 4.320 0.004 0.000 0.215 112 A C 2.313 179.926 177.584 0.048 0.000 1.152 112 A CA 0.512 52.550 52.037 0.002 0.000 0.716 112 A CB -0.309 18.675 19.000 -0.027 0.000 0.794 112 A HN 0.446 nan 8.150 nan 0.000 0.465 113 R N -0.831 119.715 120.500 0.077 0.000 2.090 113 R HA -0.043 4.300 4.340 0.004 0.000 0.228 113 R C 1.685 177.987 176.300 0.002 0.000 1.110 113 R CA 1.541 57.669 56.100 0.048 0.000 0.973 113 R CB -0.233 30.103 30.300 0.059 0.000 0.869 113 R HN 0.414 nan 8.270 nan 0.000 0.440 114 V N -0.401 119.505 119.914 -0.014 0.000 2.992 114 V HA -0.031 4.091 4.120 0.004 0.000 0.250 114 V C 0.511 176.365 176.094 -0.401 0.000 1.090 114 V CA 0.936 63.117 62.300 -0.199 0.000 1.101 114 V CB -0.168 31.509 31.823 -0.242 0.000 0.743 114 V HN 0.307 nan 8.190 nan 0.000 0.468 115 H N 0.611 119.741 119.070 0.100 0.000 2.429 115 H HA 0.243 4.801 4.556 0.004 0.000 0.231 115 H C -1.962 173.352 175.328 -0.024 0.000 1.416 115 H CA -1.494 54.588 56.048 0.057 0.000 1.443 115 H CB 1.097 30.932 29.762 0.121 0.000 1.591 115 H HN 0.227 nan 8.280 nan 0.000 0.507 116 P HA -0.127 nan 4.420 nan 0.000 0.225 116 P C 0.866 178.173 177.300 0.011 0.000 1.148 116 P CA 0.964 64.075 63.100 0.019 0.000 0.779 116 P CB 0.458 32.167 31.700 0.015 0.000 0.780 117 D N 0.510 120.931 120.400 0.034 0.000 2.323 117 D HA -0.051 4.592 4.640 0.004 0.000 0.209 117 D C 1.087 177.388 176.300 0.002 0.000 0.973 117 D CA -0.006 54.006 54.000 0.020 0.000 0.874 117 D CB -1.227 39.595 40.800 0.037 0.000 0.930 117 D HN 0.099 nan 8.370 nan 0.000 0.521 118 L N 0.279 121.494 121.223 -0.013 0.000 2.654 118 L HA 0.310 4.653 4.340 0.004 0.000 0.309 118 L C 0.568 177.427 176.870 -0.019 0.000 1.267 118 L CA -0.164 54.646 54.840 -0.050 0.000 0.866 118 L CB -0.645 41.287 42.059 -0.213 0.000 1.108 118 L HN -0.000 nan 8.230 nan 0.000 0.516 119 G N 1.641 110.452 108.800 0.018 0.000 2.471 119 G HA2 0.684 4.646 3.960 0.004 0.000 0.332 119 G HA3 0.684 4.646 3.960 0.004 0.000 0.332 119 G C -1.222 173.732 174.900 0.090 0.000 1.176 119 G CA -0.757 44.371 45.100 0.046 0.000 0.949 119 G HN 0.711 nan 8.290 nan 0.000 0.488 120 V N 1.191 121.169 119.914 0.106 0.000 2.588 120 V HA 0.437 4.559 4.120 0.004 0.000 0.304 120 V C -0.454 175.735 176.094 0.157 0.000 1.042 120 V CA -0.518 61.877 62.300 0.159 0.000 0.877 120 V CB 1.670 33.582 31.823 0.149 0.000 0.996 120 V HN 0.603 nan 8.190 nan 0.000 0.425 121 I N 4.332 125.015 120.570 0.189 0.000 2.382 121 I HA 0.312 4.484 4.170 0.004 0.000 0.285 121 I C -0.849 175.396 176.117 0.214 0.000 1.007 121 I CA -0.273 61.129 61.300 0.170 0.000 1.142 121 I CB 1.361 39.439 38.000 0.131 0.000 1.289 121 I HN 0.633 nan 8.210 nan 0.000 0.453 122 W N 8.175 129.474 121.300 -0.001 0.000 2.288 122 W HA 0.439 5.101 4.660 0.003 0.000 0.325 122 W C -1.317 175.252 176.519 0.084 0.000 1.019 122 W CA -0.495 56.877 57.345 0.045 0.000 1.403 122 W CB 1.445 30.855 29.460 -0.083 0.000 1.226 122 W HN 0.111 nan 8.180 nan 0.000 0.391 123 V N 7.114 126.986 119.914 -0.071 0.000 2.385 123 V HA 0.244 4.367 4.120 0.004 0.000 0.269 123 V C 0.023 175.950 176.094 -0.277 0.000 1.043 123 V CA 0.389 62.551 62.300 -0.230 0.000 0.906 123 V CB 0.994 32.427 31.823 -0.650 0.000 0.995 123 V HN 0.462 nan 8.190 nan 0.000 0.467 124 D N 3.305 123.691 120.400 -0.024 0.000 2.694 124 D HA 0.420 5.063 4.640 0.004 0.000 0.260 124 D C 0.315 176.627 176.300 0.019 0.000 1.250 124 D CA 0.044 54.074 54.000 0.051 0.000 0.763 124 D CB 2.349 43.358 40.800 0.349 0.000 1.311 124 D HN 0.379 nan 8.370 nan 0.000 0.420 125 A N 0.685 123.451 122.820 -0.091 0.000 2.178 125 A HA 0.189 4.511 4.320 0.004 0.000 0.211 125 A C 0.225 177.476 177.584 -0.555 0.000 1.157 125 A CA 0.986 52.822 52.037 -0.336 0.000 0.780 125 A CB -0.275 18.452 19.000 -0.455 0.000 0.828 125 A HN 0.524 nan 8.150 nan 0.000 0.476 126 H N -2.849 116.252 119.070 0.052 0.000 2.797 126 H HA 0.461 5.019 4.556 0.004 0.000 0.362 126 H C 1.222 176.532 175.328 -0.031 0.000 1.183 126 H CA 0.050 56.093 56.048 -0.008 0.000 1.197 126 H CB 1.207 30.973 29.762 0.007 0.000 1.835 126 H HN 0.088 nan 8.280 nan 0.000 0.567 127 T N -3.075 111.424 114.554 -0.092 0.000 3.044 127 T HA 0.017 4.370 4.350 0.004 0.000 0.255 127 T C 0.082 174.652 174.700 -0.217 0.000 1.073 127 T CA 0.392 62.239 62.100 -0.421 0.000 1.125 127 T CB -0.109 68.390 68.868 -0.615 0.000 0.908 127 T HN 0.653 nan 8.240 nan 0.000 0.480 128 D N 0.376 120.731 120.400 -0.076 0.000 2.751 128 D HA -0.141 4.501 4.640 0.004 0.000 0.233 128 D C 0.031 176.250 176.300 -0.135 0.000 1.149 128 D CA 0.349 54.305 54.000 -0.072 0.000 0.682 128 D CB -1.753 39.051 40.800 0.006 0.000 1.068 128 D HN 0.567 nan 8.370 nan 0.000 0.429 129 I N -0.522 119.977 120.570 -0.118 0.000 3.816 129 I HA 0.016 4.188 4.170 0.004 0.000 0.334 129 I C 0.110 176.202 176.117 -0.042 0.000 1.551 129 I CA -0.241 61.004 61.300 -0.091 0.000 1.153 129 I CB 0.081 38.026 38.000 -0.092 0.000 1.197 129 I HN -0.114 nan 8.210 nan 0.000 0.439 130 N N 1.831 120.524 118.700 -0.012 0.000 2.520 130 N HA 0.158 4.900 4.740 0.004 0.000 0.273 130 N C 0.067 175.594 175.510 0.028 0.000 1.155 130 N CA 0.236 53.292 53.050 0.010 0.000 0.967 130 N CB 1.252 39.757 38.487 0.029 0.000 1.092 130 N HN 0.240 nan 8.380 nan 0.000 0.457 131 T N -0.804 113.743 114.554 -0.011 0.000 2.927 131 T HA 0.359 4.712 4.350 0.004 0.000 0.281 131 T C -1.834 172.864 174.700 -0.004 0.000 0.998 131 T CA -1.793 60.264 62.100 -0.071 0.000 1.019 131 T CB 1.672 70.466 68.868 -0.124 0.000 1.061 131 T HN 0.127 nan 8.240 nan 0.000 0.518 132 P HA -0.034 nan 4.420 nan 0.000 0.219 132 P C 0.957 178.314 177.300 0.097 0.000 1.144 132 P CA 1.018 64.197 63.100 0.131 0.000 0.806 132 P CB -0.154 31.675 31.700 0.216 0.000 0.771 133 L N -2.511 118.730 121.223 0.031 0.000 2.607 133 L HA 0.154 4.496 4.340 0.004 0.000 0.228 133 L C 1.825 178.689 176.870 -0.011 0.000 1.123 133 L CA 1.045 55.886 54.840 0.002 0.000 0.890 133 L CB -0.734 41.316 42.059 -0.014 0.000 1.103 133 L HN 0.046 nan 8.230 nan 0.000 0.468 134 T N -5.771 108.781 114.554 -0.003 0.000 3.003 134 T HA 0.039 4.391 4.350 0.004 0.000 0.261 134 T C 0.907 175.610 174.700 0.005 0.000 1.003 134 T CA -0.064 62.031 62.100 -0.008 0.000 0.917 134 T CB 0.060 68.921 68.868 -0.011 0.000 1.084 134 T HN 0.009 nan 8.240 nan 0.000 0.522 135 T N 2.628 117.196 114.554 0.023 0.000 2.940 135 T HA 0.275 4.627 4.350 0.004 0.000 0.309 135 T C 1.450 176.164 174.700 0.024 0.000 1.056 135 T CA 0.801 62.923 62.100 0.036 0.000 1.137 135 T CB 0.913 69.821 68.868 0.067 0.000 0.976 135 T HN 0.532 nan 8.240 nan 0.000 0.547 136 T N 0.178 114.746 114.554 0.022 0.000 3.040 136 T HA 0.148 4.500 4.350 0.004 0.000 0.250 136 T C 1.659 176.371 174.700 0.020 0.000 1.058 136 T CA 0.504 62.613 62.100 0.015 0.000 0.988 136 T CB 0.091 68.965 68.868 0.009 0.000 0.993 136 T HN 0.568 nan 8.240 nan 0.000 0.519 137 S N -0.061 115.658 115.700 0.032 0.000 2.741 137 S HA 0.542 5.014 4.470 0.004 0.000 0.245 137 S C 1.901 176.526 174.600 0.042 0.000 1.083 137 S CA 0.514 58.734 58.200 0.033 0.000 0.873 137 S CB -0.109 63.113 63.200 0.037 0.000 0.814 137 S HN 1.205 nan 8.310 nan 0.000 0.476 138 G N 2.144 110.982 108.800 0.062 0.000 2.157 138 G HA2 -0.193 3.769 3.960 0.004 0.000 0.239 138 G HA3 -0.193 3.769 3.960 0.004 0.000 0.239 138 G C -0.448 174.508 174.900 0.092 0.000 0.982 138 G CA -0.124 45.026 45.100 0.084 0.000 0.650 138 G HN 0.511 nan 8.290 nan 0.000 0.527 139 N N 0.500 119.249 118.700 0.082 0.000 2.470 139 N HA 0.358 5.101 4.740 0.004 0.000 0.268 139 N C 1.442 177.044 175.510 0.153 0.000 1.136 139 N CA -0.245 52.843 53.050 0.063 0.000 0.961 139 N CB 1.418 39.894 38.487 -0.018 0.000 1.067 139 N HN 0.187 nan 8.380 nan 0.000 0.468 140 L N 1.562 122.865 121.223 0.133 0.000 2.465 140 L HA -0.117 4.225 4.340 0.004 0.000 0.224 140 L C 2.010 178.997 176.870 0.196 0.000 1.145 140 L CA 0.754 55.674 54.840 0.134 0.000 0.834 140 L CB -0.397 41.735 42.059 0.123 0.000 0.944 140 L HN 0.721 nan 8.230 nan 0.000 0.451 141 H N -2.582 116.534 119.070 0.077 0.000 2.561 141 H HA 0.029 4.588 4.556 0.005 0.000 0.278 141 H C 1.371 176.772 175.328 0.122 0.000 1.014 141 H CA 0.477 56.597 56.048 0.120 0.000 1.211 141 H CB 0.042 29.871 29.762 0.112 0.000 1.365 141 H HN 0.191 nan 8.280 nan 0.000 0.594 142 G N 0.169 109.074 108.800 0.176 0.000 4.222 142 G HA2 0.148 4.110 3.960 0.004 0.000 0.301 142 G HA3 0.148 4.110 3.960 0.004 0.000 0.301 142 G C 0.361 175.296 174.900 0.059 0.000 1.171 142 G CA -0.322 44.782 45.100 0.008 0.000 0.937 142 G HN 0.438 nan 8.290 nan 0.000 0.557 143 Q N -0.401 119.449 119.800 0.084 0.000 2.101 143 Q HA 0.078 4.420 4.340 0.004 0.000 0.236 143 Q C -1.032 175.052 176.000 0.139 0.000 0.772 143 Q CA -0.443 55.441 55.803 0.135 0.000 0.944 143 Q CB 1.266 30.137 28.738 0.221 0.000 1.171 143 Q HN 0.302 nan 8.270 nan 0.000 0.463 144 P HA -0.192 nan 4.420 nan 0.000 0.215 144 P C 1.386 178.706 177.300 0.035 0.000 1.163 144 P CA 1.383 64.516 63.100 0.055 0.000 0.894 144 P CB 0.026 31.837 31.700 0.185 0.000 0.791 145 V N 1.218 121.023 119.914 -0.181 0.000 2.392 145 V HA -0.236 3.886 4.120 0.004 0.000 0.249 145 V C 3.123 179.163 176.094 -0.090 0.000 1.059 145 V CA 2.459 64.603 62.300 -0.260 0.000 1.051 145 V CB -1.978 29.557 31.823 -0.481 0.000 0.658 145 V HN 0.334 nan 8.190 nan 0.000 0.455 146 S N 0.394 116.082 115.700 -0.020 0.000 2.368 146 S HA -0.192 4.280 4.470 0.004 0.000 0.225 146 S C 1.818 176.364 174.600 -0.090 0.000 1.030 146 S CA 1.509 59.678 58.200 -0.051 0.000 0.999 146 S CB -0.759 62.407 63.200 -0.058 0.000 0.844 146 S HN 0.459 nan 8.310 nan 0.000 0.459 147 F N 1.372 121.217 119.950 -0.175 0.000 2.546 147 F HA 0.313 4.842 4.527 0.003 0.000 0.298 147 F C 1.845 177.553 175.800 -0.154 0.000 1.120 147 F CA 0.411 58.285 58.000 -0.209 0.000 1.456 147 F CB -0.257 38.582 39.000 -0.267 0.000 1.088 147 F HN 0.216 nan 8.300 nan 0.000 0.572 148 L N -1.476 119.771 121.223 0.041 0.000 2.362 148 L HA 0.131 4.473 4.340 0.004 0.000 0.204 148 L C 0.746 177.592 176.870 -0.041 0.000 1.060 148 L CA -0.007 54.832 54.840 -0.001 0.000 0.827 148 L CB -0.180 41.886 42.059 0.011 0.000 1.027 148 L HN -0.172 nan 8.230 nan 0.000 0.474 149 L N 1.571 122.759 121.223 -0.060 0.000 2.584 149 L HA -0.095 4.247 4.340 0.004 0.000 0.272 149 L C 1.310 178.142 176.870 -0.065 0.000 1.195 149 L CA 0.268 55.071 54.840 -0.062 0.000 0.920 149 L CB 0.601 42.621 42.059 -0.066 0.000 1.173 149 L HN 0.195 nan 8.230 nan 0.000 0.489 150 K N 2.170 122.539 120.400 -0.052 0.000 2.057 150 K HA -0.190 4.133 4.320 0.004 0.000 0.207 150 K C 1.452 178.020 176.600 -0.053 0.000 1.049 150 K CA 1.369 57.626 56.287 -0.050 0.000 0.931 150 K CB 0.072 32.550 32.500 -0.038 0.000 0.714 150 K HN 0.506 nan 8.250 nan 0.000 0.440 151 E N 0.696 120.867 120.200 -0.048 0.000 2.401 151 E HA -0.097 4.255 4.350 0.004 0.000 0.199 151 E C 1.243 177.810 176.600 -0.055 0.000 1.023 151 E CA 0.732 57.104 56.400 -0.046 0.000 0.859 151 E CB 0.025 29.700 29.700 -0.041 0.000 0.780 151 E HN 0.266 nan 8.360 nan 0.000 0.523 152 L N -0.131 121.050 121.223 -0.070 0.000 2.640 152 L HA 0.158 4.500 4.340 0.004 0.000 0.230 152 L C 0.722 177.527 176.870 -0.107 0.000 1.123 152 L CA -0.292 54.495 54.840 -0.087 0.000 0.900 152 L CB 0.070 42.066 42.059 -0.106 0.000 1.146 152 L HN -0.072 nan 8.230 nan 0.000 0.484 153 K N 1.428 121.771 120.400 -0.095 0.000 2.361 153 K HA 0.237 4.559 4.320 0.004 0.000 0.283 153 K C 0.885 177.436 176.600 -0.083 0.000 1.078 153 K CA 1.090 57.318 56.287 -0.099 0.000 1.041 153 K CB -0.062 32.391 32.500 -0.078 0.000 0.932 153 K HN 0.226 nan 8.250 nan 0.000 0.462 154 G N 3.972 112.715 108.800 -0.094 0.000 2.296 154 G HA2 -0.185 3.778 3.960 0.004 0.000 0.188 154 G HA3 -0.185 3.778 3.960 0.004 0.000 0.188 154 G C 0.439 175.296 174.900 -0.073 0.000 1.000 154 G CA 0.029 45.087 45.100 -0.071 0.000 0.672 154 G HN 0.528 nan 8.290 nan 0.000 0.483 155 K N 0.176 120.520 120.400 -0.093 0.000 2.360 155 K HA 0.447 4.770 4.320 0.004 0.000 0.196 155 K C 0.771 177.293 176.600 -0.129 0.000 1.049 155 K CA 0.219 56.454 56.287 -0.088 0.000 1.049 155 K CB 0.644 33.099 32.500 -0.076 0.000 0.881 155 K HN 0.396 nan 8.250 nan 0.000 0.542 156 I N 4.049 124.507 120.570 -0.188 0.000 2.315 156 I HA 0.246 4.418 4.170 0.004 0.000 0.291 156 I C -2.198 173.797 176.117 -0.204 0.000 1.006 156 I CA -2.730 58.395 61.300 -0.292 0.000 1.265 156 I CB 0.599 38.318 38.000 -0.469 0.000 1.387 156 I HN -0.027 nan 8.210 nan 0.000 0.475 157 P HA 0.227 nan 4.420 nan 0.000 0.284 157 P C -0.666 176.567 177.300 -0.112 0.000 1.258 157 P CA -0.575 62.509 63.100 -0.028 0.000 0.824 157 P CB 1.215 33.007 31.700 0.153 0.000 1.038 158 D N 1.064 121.426 120.400 -0.063 0.000 2.383 158 D HA 0.071 4.713 4.640 0.004 0.000 0.275 158 D C -0.076 176.033 176.300 -0.318 0.000 1.344 158 D CA 0.614 54.544 54.000 -0.117 0.000 0.984 158 D CB 0.247 41.032 40.800 -0.025 0.000 1.104 158 D HN 0.046 nan 8.370 nan 0.000 0.524 159 V N 5.047 124.674 119.914 -0.479 0.000 2.370 159 V HA 0.186 4.309 4.120 0.004 0.000 0.279 159 V C -1.954 174.025 176.094 -0.192 0.000 1.029 159 V CA -1.879 59.922 62.300 -0.833 0.000 0.870 159 V CB 1.466 32.867 31.823 -0.703 0.000 0.984 159 V HN 0.284 nan 8.190 nan 0.000 0.451 160 P HA 0.157 nan 4.420 nan 0.000 0.257 160 P C 1.022 178.386 177.300 0.106 0.000 1.162 160 P CA 1.753 64.875 63.100 0.038 0.000 0.762 160 P CB 0.334 32.077 31.700 0.072 0.000 0.753 161 G N 2.511 111.361 108.800 0.083 0.000 2.424 161 G HA2 -0.247 3.715 3.960 0.004 0.000 0.207 161 G HA3 -0.247 3.715 3.960 0.004 0.000 0.207 161 G C 0.297 175.192 174.900 -0.007 0.000 1.061 161 G CA -0.503 44.588 45.100 -0.016 0.000 0.657 161 G HN 0.405 nan 8.290 nan 0.000 0.508 162 F N 3.303 123.277 119.950 0.039 0.000 2.898 162 F HA 0.404 4.933 4.527 0.003 0.000 0.290 162 F C 2.016 177.606 175.800 -0.349 0.000 1.195 162 F CA 0.494 58.363 58.000 -0.218 0.000 1.387 162 F CB 0.584 39.523 39.000 -0.101 0.000 0.976 162 F HN 0.234 nan 8.300 nan 0.000 0.510 163 S N -0.464 115.239 115.700 0.004 0.000 2.461 163 S HA -0.130 4.342 4.470 0.004 0.000 0.228 163 S C 1.709 176.304 174.600 -0.007 0.000 1.005 163 S CA 0.198 58.402 58.200 0.008 0.000 0.942 163 S CB -0.632 62.616 63.200 0.080 0.000 0.776 163 S HN 0.715 nan 8.310 nan 0.000 0.514 164 W N 2.138 123.472 121.300 0.056 0.000 2.584 164 W HA 0.326 4.988 4.660 0.003 0.000 0.264 164 W C -0.315 176.243 176.519 0.064 0.000 1.264 164 W CA -0.426 56.943 57.345 0.041 0.000 1.306 164 W CB -1.105 28.364 29.460 0.014 0.000 1.110 164 W HN -0.039 nan 8.180 nan 0.000 0.606 165 V N 3.476 122.920 119.914 -0.784 0.000 2.572 165 V HA 0.170 4.292 4.120 0.004 0.000 0.291 165 V C 0.270 176.229 176.094 -0.224 0.000 1.039 165 V CA 0.629 62.547 62.300 -0.636 0.000 1.055 165 V CB 0.539 31.924 31.823 -0.730 0.000 0.969 165 V HN -0.021 nan 8.190 nan 0.000 0.482 166 T N 6.485 120.974 114.554 -0.108 0.000 2.840 166 T HA 0.396 4.748 4.350 0.004 0.000 0.287 166 T C -2.579 172.094 174.700 -0.046 0.000 0.991 166 T CA -1.198 60.869 62.100 -0.055 0.000 0.964 166 T CB 1.640 70.504 68.868 -0.007 0.000 0.954 166 T HN 0.458 nan 8.240 nan 0.000 0.438 167 P HA 0.037 nan 4.420 nan 0.000 0.256 167 P C 0.852 178.137 177.300 -0.025 0.000 1.173 167 P CA -0.156 62.917 63.100 -0.046 0.000 0.768 167 P CB -0.014 31.651 31.700 -0.058 0.000 0.758 168 C N 3.163 122.454 119.300 -0.014 0.000 2.525 168 C HA 0.310 4.772 4.460 0.004 0.000 0.291 168 C C 0.927 175.907 174.990 -0.017 0.000 1.351 168 C CA -0.186 58.827 59.018 -0.009 0.000 1.771 168 C CB -1.195 26.547 27.740 0.004 0.000 2.177 168 C HN 0.507 nan 8.230 nan 0.000 0.510 169 I N 0.501 121.057 120.570 -0.022 0.000 2.562 169 I HA 0.688 4.860 4.170 0.004 0.000 0.301 169 I C -0.072 176.030 176.117 -0.025 0.000 1.003 169 I CA -0.869 60.417 61.300 -0.023 0.000 1.127 169 I CB 0.964 38.950 38.000 -0.023 0.000 1.304 169 I HN -0.037 nan 8.210 nan 0.000 0.446 170 S N 2.493 118.181 115.700 -0.021 0.000 2.661 170 S HA 0.577 5.049 4.470 0.004 0.000 0.265 170 S C 1.353 175.945 174.600 -0.014 0.000 1.225 170 S CA -0.062 58.126 58.200 -0.020 0.000 0.986 170 S CB 1.164 64.354 63.200 -0.018 0.000 1.008 170 S HN 0.927 nan 8.310 nan 0.000 0.565 171 A N 0.374 123.189 122.820 -0.009 0.000 2.209 171 A HA -0.032 4.291 4.320 0.004 0.000 0.212 171 A C 1.740 179.350 177.584 0.043 0.000 1.158 171 A CA 0.968 53.009 52.037 0.006 0.000 0.742 171 A CB -0.529 18.472 19.000 0.002 0.000 0.790 171 A HN 0.794 nan 8.150 nan 0.000 0.472 172 K N -0.873 119.546 120.400 0.032 0.000 2.400 172 K HA 0.045 4.367 4.320 0.004 0.000 0.194 172 K C -0.421 176.206 176.600 0.045 0.000 1.033 172 K CA 0.875 57.189 56.287 0.044 0.000 1.021 172 K CB 0.137 32.628 32.500 -0.015 0.000 0.808 172 K HN 0.202 nan 8.250 nan 0.000 0.505 173 D N 1.189 121.610 120.400 0.036 0.000 2.424 173 D HA 0.178 4.821 4.640 0.004 0.000 0.220 173 D C -0.201 176.136 176.300 0.062 0.000 1.150 173 D CA -0.017 54.005 54.000 0.037 0.000 0.831 173 D CB 0.544 41.348 40.800 0.007 0.000 0.981 173 D HN 0.273 nan 8.370 nan 0.000 0.500 174 I N 0.497 121.111 120.570 0.074 0.000 2.582 174 I HA 0.325 4.497 4.170 0.004 0.000 0.292 174 I C -1.637 174.480 176.117 -0.001 0.000 1.066 174 I CA -0.845 60.459 61.300 0.005 0.000 1.053 174 I CB 2.347 40.267 38.000 -0.133 0.000 1.241 174 I HN -0.386 nan 8.210 nan 0.000 0.421 175 V N 7.165 127.073 119.914 -0.011 0.000 2.588 175 V HA 0.432 4.554 4.120 0.004 0.000 0.304 175 V C -1.200 174.918 176.094 0.040 0.000 1.042 175 V CA -0.522 61.795 62.300 0.028 0.000 0.877 175 V CB 1.852 33.769 31.823 0.156 0.000 0.996 175 V HN 0.523 nan 8.190 nan 0.000 0.425 176 Y N 4.433 124.859 120.300 0.210 0.000 2.361 176 Y HA 0.708 5.260 4.550 0.004 0.000 0.332 176 Y C 0.205 176.279 175.900 0.289 0.000 1.101 176 Y CA -0.789 57.460 58.100 0.248 0.000 1.137 176 Y CB 1.620 40.188 38.460 0.179 0.000 1.207 176 Y HN 0.404 nan 8.280 nan 0.000 0.463 177 I N 1.858 122.669 120.570 0.402 0.000 2.534 177 I HA 0.436 4.609 4.170 0.004 0.000 0.286 177 I C 0.246 176.466 176.117 0.171 0.000 1.094 177 I CA -0.471 61.007 61.300 0.296 0.000 1.055 177 I CB 1.911 40.021 38.000 0.182 0.000 1.225 177 I HN 0.836 nan 8.210 nan 0.000 0.435 178 G N 5.299 114.190 108.800 0.151 0.000 2.143 178 G HA2 -0.151 3.811 3.960 0.004 0.000 0.175 178 G HA3 -0.151 3.811 3.960 0.004 0.000 0.175 178 G C -0.122 174.785 174.900 0.011 0.000 1.004 178 G CA -0.731 44.404 45.100 0.059 0.000 0.671 178 G HN 0.445 nan 8.290 nan 0.000 0.512 179 L N 0.364 121.595 121.223 0.014 0.000 2.410 179 L HA 0.526 4.869 4.340 0.004 0.000 0.273 179 L C 1.626 178.429 176.870 -0.110 0.000 1.152 179 L CA 0.521 55.302 54.840 -0.098 0.000 0.855 179 L CB 0.657 42.603 42.059 -0.188 0.000 1.129 179 L HN 0.513 nan 8.230 nan 0.000 0.463 180 R N 0.031 120.436 120.500 -0.159 0.000 2.433 180 R HA 0.221 4.564 4.340 0.004 0.000 0.322 180 R C -0.725 175.499 176.300 -0.127 0.000 0.808 180 R CA -0.408 55.619 56.100 -0.122 0.000 1.046 180 R CB 0.172 30.424 30.300 -0.080 0.000 1.740 180 R HN 0.495 nan 8.270 nan 0.000 0.490 181 D N 1.192 121.496 120.400 -0.161 0.000 3.118 181 D HA 0.191 4.833 4.640 0.004 0.000 0.286 181 D C -1.174 175.118 176.300 -0.012 0.000 1.255 181 D CA -0.194 53.764 54.000 -0.070 0.000 0.748 181 D CB 1.462 42.249 40.800 -0.023 0.000 1.332 181 D HN 0.032 nan 8.370 nan 0.000 0.575 182 V N 1.187 121.047 119.914 -0.090 0.000 2.567 182 V HA 0.770 4.892 4.120 0.004 0.000 0.289 182 V C 1.047 177.104 176.094 -0.061 0.000 1.049 182 V CA -0.773 61.468 62.300 -0.098 0.000 0.969 182 V CB 1.368 33.070 31.823 -0.202 0.000 0.995 182 V HN 0.482 nan 8.190 nan 0.000 0.471 183 A N 5.660 128.462 122.820 -0.029 0.000 2.287 183 A HA 0.563 4.885 4.320 0.004 0.000 0.273 183 A C -1.458 176.129 177.584 0.006 0.000 1.091 183 A CA -1.185 50.846 52.037 -0.010 0.000 0.817 183 A CB 0.049 19.049 19.000 -0.000 0.000 1.069 183 A HN 0.705 nan 8.150 nan 0.000 0.492 184 P HA -0.109 nan 4.420 nan 0.000 0.215 184 P C 1.545 178.887 177.300 0.069 0.000 1.157 184 P CA 2.061 65.183 63.100 0.037 0.000 0.868 184 P CB 0.129 31.835 31.700 0.009 0.000 0.788 185 G N -0.498 108.323 108.800 0.035 0.000 2.464 185 G HA2 -0.167 3.795 3.960 0.004 0.000 0.217 185 G HA3 -0.167 3.795 3.960 0.004 0.000 0.217 185 G C 1.389 176.332 174.900 0.071 0.000 1.138 185 G CA 0.252 45.377 45.100 0.042 0.000 0.793 185 G HN 0.269 nan 8.290 nan 0.000 0.539 186 E N -0.498 119.724 120.200 0.037 0.000 2.150 186 E HA -0.119 4.233 4.350 0.004 0.000 0.193 186 E C 1.988 178.595 176.600 0.013 0.000 0.985 186 E CA 0.486 56.886 56.400 -0.001 0.000 0.814 186 E CB -0.217 29.455 29.700 -0.045 0.000 0.752 186 E HN 0.600 nan 8.360 nan 0.000 0.466 187 H N -0.618 118.417 119.070 -0.058 0.000 2.395 187 H HA -0.126 4.432 4.556 0.004 0.000 0.299 187 H C 1.937 177.264 175.328 -0.002 0.000 1.070 187 H CA 1.002 57.005 56.048 -0.076 0.000 1.356 187 H CB 0.119 29.843 29.762 -0.064 0.000 1.401 187 H HN 0.193 nan 8.280 nan 0.000 0.524 188 Y N 1.297 121.537 120.300 -0.100 0.000 2.224 188 Y HA -0.180 4.373 4.550 0.004 0.000 0.289 188 Y C 2.304 178.131 175.900 -0.121 0.000 1.146 188 Y CA 1.482 59.503 58.100 -0.131 0.000 1.182 188 Y CB -0.315 38.108 38.460 -0.061 0.000 0.983 188 Y HN 0.150 nan 8.280 nan 0.000 0.524 189 I N -0.730 119.833 120.570 -0.011 0.000 2.233 189 I HA -0.314 3.858 4.170 0.004 0.000 0.243 189 I C 2.281 178.328 176.117 -0.118 0.000 1.093 189 I CA 1.050 62.311 61.300 -0.065 0.000 1.380 189 I CB -0.488 37.505 38.000 -0.011 0.000 1.067 189 I HN 0.203 nan 8.210 nan 0.000 0.413 190 L N 0.639 121.796 121.223 -0.111 0.000 1.971 190 L HA -0.269 4.073 4.340 0.004 0.000 0.215 190 L C 2.761 179.586 176.870 -0.076 0.000 1.072 190 L CA 1.617 56.418 54.840 -0.065 0.000 0.758 190 L CB -0.795 41.195 42.059 -0.115 0.000 0.889 190 L HN 0.218 nan 8.230 nan 0.000 0.433 191 K N -0.531 119.745 120.400 -0.206 0.000 2.026 191 K HA -0.130 4.193 4.320 0.004 0.000 0.208 191 K C 2.072 178.531 176.600 -0.234 0.000 1.048 191 K CA 1.960 58.114 56.287 -0.220 0.000 0.929 191 K CB -0.726 31.557 32.500 -0.363 0.000 0.713 191 K HN 0.362 nan 8.250 nan 0.000 0.439 192 T N 2.244 116.586 114.554 -0.355 0.000 2.674 192 T HA -0.107 4.245 4.350 0.004 0.000 0.265 192 T C 1.935 176.519 174.700 -0.193 0.000 1.039 192 T CA 1.012 62.900 62.100 -0.354 0.000 1.150 192 T CB -0.218 68.316 68.868 -0.557 0.000 0.864 192 T HN -0.029 nan 8.240 nan 0.000 0.427 193 L N 0.602 121.736 121.223 -0.149 0.000 2.201 193 L HA 0.212 4.554 4.340 0.004 0.000 0.212 193 L C 1.909 178.749 176.870 -0.051 0.000 1.105 193 L CA 1.345 56.137 54.840 -0.080 0.000 0.775 193 L CB -1.109 40.918 42.059 -0.053 0.000 0.913 193 L HN 0.596 nan 8.230 nan 0.000 0.440 194 G N -0.241 108.526 108.800 -0.055 0.000 2.212 194 G HA2 -0.273 3.689 3.960 0.004 0.000 0.255 194 G HA3 -0.273 3.689 3.960 0.004 0.000 0.255 194 G C 0.303 175.206 174.900 0.006 0.000 1.062 194 G CA 0.103 45.183 45.100 -0.033 0.000 0.815 194 G HN 0.301 nan 8.290 nan 0.000 0.497 195 I N 0.085 120.686 120.570 0.052 0.000 2.598 195 I HA 0.177 4.350 4.170 0.004 0.000 0.284 195 I C 1.000 177.165 176.117 0.079 0.000 1.140 195 I CA -0.456 60.904 61.300 0.101 0.000 1.420 195 I CB 0.711 38.828 38.000 0.194 0.000 1.387 195 I HN 0.069 nan 8.210 nan 0.000 0.553 196 K N 7.544 127.893 120.400 -0.086 0.000 2.448 196 K HA 0.130 4.453 4.320 0.004 0.000 0.278 196 K C -1.084 175.438 176.600 -0.130 0.000 1.009 196 K CA 0.376 56.432 56.287 -0.384 0.000 0.995 196 K CB 0.236 32.166 32.500 -0.950 0.000 0.917 196 K HN 0.471 nan 8.250 nan 0.000 0.481 197 Y N 1.300 121.412 120.300 -0.314 0.000 2.552 197 Y HA 0.544 5.096 4.550 0.004 0.000 0.337 197 Y C -1.657 174.002 175.900 -0.401 0.000 1.094 197 Y CA -1.597 56.414 58.100 -0.148 0.000 1.028 197 Y CB 0.806 39.282 38.460 0.027 0.000 1.321 197 Y HN 0.349 nan 8.280 nan 0.000 0.456 198 F N 3.044 123.169 119.950 0.292 0.000 2.451 198 F HA 0.504 5.033 4.527 0.004 0.000 0.367 198 F C 0.474 176.393 175.800 0.198 0.000 1.100 198 F CA -0.663 57.447 58.000 0.185 0.000 1.171 198 F CB 1.354 40.411 39.000 0.096 0.000 1.405 198 F HN 0.721 nan 8.300 nan 0.000 0.482 199 S N 1.892 117.799 115.700 0.345 0.000 2.634 199 S HA 0.187 4.659 4.470 0.004 0.000 0.261 199 S C 1.515 176.202 174.600 0.145 0.000 1.271 199 S CA -0.797 57.504 58.200 0.167 0.000 0.985 199 S CB 0.836 64.077 63.200 0.069 0.000 0.968 199 S HN 0.477 nan 8.310 nan 0.000 0.568 200 M N 1.161 120.805 119.600 0.074 0.000 2.192 200 M HA -0.097 4.385 4.480 0.004 0.000 0.259 200 M C 2.169 178.513 176.300 0.074 0.000 1.071 200 M CA 1.668 57.006 55.300 0.064 0.000 1.082 200 M CB -2.437 30.180 32.600 0.029 0.000 1.373 200 M HN 0.875 nan 8.290 nan 0.000 0.408 201 T N -0.135 114.465 114.554 0.076 0.000 2.746 201 T HA -0.139 4.213 4.350 0.004 0.000 0.267 201 T C 1.724 176.483 174.700 0.099 0.000 1.039 201 T CA 1.496 63.640 62.100 0.074 0.000 1.142 201 T CB -0.064 68.844 68.868 0.066 0.000 0.866 201 T HN 0.327 nan 8.240 nan 0.000 0.444 202 E N 0.451 120.741 120.200 0.150 0.000 2.152 202 E HA 0.009 4.361 4.350 0.004 0.000 0.192 202 E C 2.245 178.957 176.600 0.187 0.000 0.983 202 E CA 0.273 56.791 56.400 0.196 0.000 0.818 202 E CB -0.347 29.536 29.700 0.305 0.000 0.758 202 E HN 0.230 nan 8.360 nan 0.000 0.467 203 V N 1.610 121.619 119.914 0.158 0.000 2.427 203 V HA -0.218 3.905 4.120 0.004 0.000 0.248 203 V C 1.265 177.390 176.094 0.051 0.000 1.051 203 V CA 1.855 64.206 62.300 0.085 0.000 1.048 203 V CB -0.363 31.504 31.823 0.073 0.000 0.666 203 V HN 0.237 nan 8.190 nan 0.000 0.456 204 D N -0.230 120.204 120.400 0.057 0.000 2.137 204 D HA -0.111 4.531 4.640 0.004 0.000 0.202 204 D C 2.232 178.554 176.300 0.036 0.000 0.970 204 D CA 1.027 55.050 54.000 0.039 0.000 0.837 204 D CB -0.240 40.583 40.800 0.038 0.000 0.981 204 D HN 0.359 nan 8.370 nan 0.000 0.475 205 R N 0.742 121.272 120.500 0.051 0.000 2.073 205 R HA -0.037 4.305 4.340 0.004 0.000 0.234 205 R C 2.091 178.416 176.300 0.041 0.000 1.134 205 R CA 1.007 57.135 56.100 0.046 0.000 0.952 205 R CB -0.181 30.154 30.300 0.058 0.000 0.850 205 R HN 0.163 nan 8.270 nan 0.000 0.433 206 L N -0.098 121.157 121.223 0.054 0.000 2.477 206 L HA 0.283 4.625 4.340 0.004 0.000 0.220 206 L C 0.787 177.655 176.870 -0.002 0.000 1.106 206 L CA 0.270 55.132 54.840 0.037 0.000 0.851 206 L CB -0.123 41.975 42.059 0.065 0.000 0.994 206 L HN 0.540 nan 8.230 nan 0.000 0.462 207 G N 0.776 109.571 108.800 -0.009 0.000 2.778 207 G HA2 -0.264 3.698 3.960 0.004 0.000 0.686 207 G HA3 -0.264 3.698 3.960 0.004 0.000 0.686 207 G C 0.158 175.016 174.900 -0.070 0.000 1.309 207 G CA -0.161 44.913 45.100 -0.043 0.000 0.904 207 G HN 0.051 nan 8.290 nan 0.000 0.593 208 I N 2.540 123.056 120.570 -0.090 0.000 2.361 208 I HA 0.055 4.227 4.170 0.004 0.000 0.251 208 I C 2.677 178.751 176.117 -0.072 0.000 1.133 208 I CA 2.806 64.060 61.300 -0.076 0.000 1.413 208 I CB -0.583 37.403 38.000 -0.023 0.000 1.073 208 I HN 0.937 nan 8.210 nan 0.000 0.424 209 G N -0.278 108.379 108.800 -0.239 0.000 2.485 209 G HA2 -0.336 3.626 3.960 0.004 0.000 0.221 209 G HA3 -0.336 3.626 3.960 0.004 0.000 0.221 209 G C 1.737 176.645 174.900 0.014 0.000 1.115 209 G CA 1.108 46.083 45.100 -0.208 0.000 0.751 209 G HN 0.316 nan 8.290 nan 0.000 0.567 210 K N -0.313 120.062 120.400 -0.041 0.000 2.352 210 K HA 0.289 4.611 4.320 0.004 0.000 0.194 210 K C 2.225 178.757 176.600 -0.113 0.000 1.038 210 K CA 0.116 56.384 56.287 -0.032 0.000 1.023 210 K CB 0.022 32.513 32.500 -0.016 0.000 0.840 210 K HN 0.102 nan 8.250 nan 0.000 0.519 211 V N 0.901 120.685 119.914 -0.217 0.000 2.548 211 V HA -0.151 3.971 4.120 0.004 0.000 0.249 211 V C 1.914 177.679 176.094 -0.547 0.000 1.055 211 V CA 1.218 63.142 62.300 -0.627 0.000 1.065 211 V CB -0.321 31.174 31.823 -0.546 0.000 0.681 211 V HN 0.327 nan 8.190 nan 0.000 0.462 212 M N -0.920 118.574 119.600 -0.176 0.000 2.388 212 M HA -0.001 4.481 4.480 0.004 0.000 0.265 212 M C 2.071 178.349 176.300 -0.036 0.000 1.088 212 M CA 1.060 56.312 55.300 -0.079 0.000 1.134 212 M CB -0.859 31.752 32.600 0.019 0.000 1.384 212 M HN 0.440 nan 8.290 nan 0.000 0.447 213 E N 0.975 121.169 120.200 -0.010 0.000 2.047 213 E HA -0.181 4.171 4.350 0.004 0.000 0.191 213 E C 1.439 178.067 176.600 0.046 0.000 0.987 213 E CA 1.156 57.571 56.400 0.024 0.000 0.799 213 E CB 0.157 29.877 29.700 0.034 0.000 0.752 213 E HN 0.549 nan 8.360 nan 0.000 0.449 214 E N -0.440 119.788 120.200 0.048 0.000 2.274 214 E HA -0.075 4.277 4.350 0.004 0.000 0.194 214 E C 1.911 178.664 176.600 0.254 0.000 0.996 214 E CA 1.079 57.584 56.400 0.175 0.000 0.840 214 E CB 0.174 30.060 29.700 0.309 0.000 0.772 214 E HN 0.204 nan 8.360 nan 0.000 0.491 215 T N 1.122 115.759 114.554 0.139 0.000 2.770 215 T HA -0.024 4.328 4.350 0.004 0.000 0.258 215 T C 1.867 176.681 174.700 0.190 0.000 1.039 215 T CA 0.631 62.859 62.100 0.213 0.000 1.143 215 T CB -0.070 68.843 68.868 0.075 0.000 0.866 215 T HN 0.081 nan 8.240 nan 0.000 0.428 216 L N 1.028 122.309 121.223 0.097 0.000 2.291 216 L HA -0.012 4.331 4.340 0.004 0.000 0.214 216 L C 2.763 179.680 176.870 0.079 0.000 1.120 216 L CA 0.727 55.609 54.840 0.070 0.000 0.799 216 L CB -0.438 41.631 42.059 0.018 0.000 0.925 216 L HN 0.289 nan 8.230 nan 0.000 0.446 217 S N -0.513 115.250 115.700 0.104 0.000 2.362 217 S HA -0.221 4.251 4.470 0.004 0.000 0.221 217 S C 2.074 176.746 174.600 0.120 0.000 1.032 217 S CA 0.704 58.961 58.200 0.094 0.000 0.973 217 S CB -0.296 62.964 63.200 0.101 0.000 0.849 217 S HN 0.499 nan 8.310 nan 0.000 0.465 218 Y N 1.375 121.712 120.300 0.063 0.000 2.274 218 Y HA 0.096 4.648 4.550 0.004 0.000 0.290 218 Y C 1.746 177.669 175.900 0.039 0.000 1.145 218 Y CA 1.530 59.664 58.100 0.056 0.000 1.203 218 Y CB -0.068 38.445 38.460 0.088 0.000 0.984 218 Y HN 0.271 nan 8.280 nan 0.000 0.533 219 L N -0.980 120.313 121.223 0.117 0.000 2.253 219 L HA 0.015 4.357 4.340 0.004 0.000 0.205 219 L C 1.307 178.164 176.870 -0.022 0.000 1.078 219 L CA 0.451 55.308 54.840 0.029 0.000 0.805 219 L CB 0.001 42.134 42.059 0.124 0.000 0.963 219 L HN 0.132 nan 8.230 nan 0.000 0.459 220 L N -0.818 120.404 121.223 -0.001 0.000 2.741 220 L HA 0.252 4.594 4.340 0.004 0.000 0.237 220 L C 1.972 178.827 176.870 -0.024 0.000 1.178 220 L CA -0.171 54.660 54.840 -0.014 0.000 0.973 220 L CB -0.245 41.811 42.059 -0.005 0.000 1.255 220 L HN 0.121 nan 8.230 nan 0.000 0.498 221 G N 1.130 109.907 108.800 -0.038 0.000 2.771 221 G HA2 -0.235 3.728 3.960 0.004 0.000 0.214 221 G HA3 -0.235 3.728 3.960 0.004 0.000 0.214 221 G C 1.578 176.456 174.900 -0.037 0.000 1.331 221 G CA 0.589 45.667 45.100 -0.036 0.000 0.812 221 G HN 0.267 nan 8.290 nan 0.000 0.628 222 R N 0.268 120.738 120.500 -0.051 0.000 2.097 222 R HA 0.012 4.355 4.340 0.004 0.000 0.236 222 R C 0.532 176.814 176.300 -0.031 0.000 1.135 222 R CA 1.213 57.289 56.100 -0.041 0.000 0.934 222 R CB -0.261 30.010 30.300 -0.049 0.000 0.846 222 R HN 0.232 nan 8.270 nan 0.000 0.431 223 K N 0.666 121.045 120.400 -0.033 0.000 2.316 223 K HA 0.267 4.590 4.320 0.004 0.000 0.251 223 K C -1.040 175.548 176.600 -0.021 0.000 0.934 223 K CA -0.552 55.722 56.287 -0.023 0.000 0.802 223 K CB 2.184 34.672 32.500 -0.020 0.000 1.171 223 K HN -0.109 nan 8.250 nan 0.000 0.426 224 K N 3.538 123.929 120.400 -0.015 0.000 2.273 224 K HA 0.194 4.516 4.320 0.004 0.000 0.287 224 K C -0.372 176.221 176.600 -0.011 0.000 1.089 224 K CA -0.608 55.670 56.287 -0.015 0.000 0.909 224 K CB 0.498 32.988 32.500 -0.017 0.000 1.123 224 K HN 0.422 nan 8.250 nan 0.000 0.473 225 R N 1.970 122.465 120.500 -0.009 0.000 2.912 225 R HA 0.544 4.887 4.340 0.004 0.000 0.262 225 R C -3.146 173.149 176.300 -0.007 0.000 1.057 225 R CA -2.787 53.310 56.100 -0.004 0.000 0.981 225 R CB -0.889 29.411 30.300 0.001 0.000 1.201 225 R HN 0.133 nan 8.270 nan 0.000 0.484 226 P HA -0.008 nan 4.420 nan 0.000 0.264 226 P C -0.552 176.771 177.300 0.038 0.000 1.179 226 P CA 0.388 63.479 63.100 -0.014 0.000 0.763 226 P CB 0.327 32.000 31.700 -0.046 0.000 0.806 227 I N 2.866 123.483 120.570 0.079 0.000 2.389 227 I HA 0.212 4.384 4.170 0.004 0.000 0.288 227 I C 0.027 176.263 176.117 0.199 0.000 0.999 227 I CA -0.366 60.997 61.300 0.105 0.000 1.129 227 I CB 1.017 39.047 38.000 0.050 0.000 1.288 227 I HN 0.446 nan 8.210 nan 0.000 0.444 228 H N 6.307 125.466 119.070 0.148 0.000 2.581 228 H HA 0.496 5.055 4.556 0.004 0.000 0.308 228 H C -1.091 174.326 175.328 0.147 0.000 1.040 228 H CA -0.566 55.615 56.048 0.221 0.000 1.231 228 H CB 1.320 31.220 29.762 0.230 0.000 1.396 228 H HN 0.473 nan 8.280 nan 0.000 0.467 229 L N 4.396 125.578 121.223 -0.068 0.000 2.275 229 L HA 0.412 4.754 4.340 0.004 0.000 0.288 229 L C -0.583 176.275 176.870 -0.019 0.000 1.046 229 L CA 0.090 54.935 54.840 0.009 0.000 0.805 229 L CB 1.495 43.544 42.059 -0.016 0.000 1.193 229 L HN 0.552 nan 8.230 nan 0.000 0.426 230 S N 5.409 121.134 115.700 0.040 0.000 2.516 230 S HA 0.420 4.893 4.470 0.004 0.000 0.268 230 S C -0.924 173.555 174.600 -0.200 0.000 1.251 230 S CA -0.446 57.705 58.200 -0.082 0.000 1.153 230 S CB -0.287 62.773 63.200 -0.234 0.000 1.009 230 S HN 0.465 nan 8.310 nan 0.000 0.479 231 F N 4.183 123.985 119.950 -0.247 0.000 2.404 231 F HA 0.370 4.899 4.527 0.004 0.000 0.358 231 F C 0.304 175.936 175.800 -0.279 0.000 1.120 231 F CA -0.758 57.112 58.000 -0.216 0.000 1.144 231 F CB 0.657 39.567 39.000 -0.150 0.000 1.133 231 F HN 0.383 nan 8.300 nan 0.000 0.495 232 D N 5.175 125.404 120.400 -0.286 0.000 2.317 232 D HA 0.092 4.734 4.640 0.004 0.000 0.234 232 D C 1.252 177.543 176.300 -0.015 0.000 1.112 232 D CA -0.118 53.782 54.000 -0.167 0.000 0.840 232 D CB 1.688 42.476 40.800 -0.020 0.000 1.078 232 D HN 0.477 nan 8.370 nan 0.000 0.486 233 V N 2.010 122.019 119.914 0.158 0.000 2.828 233 V HA -0.199 3.924 4.120 0.004 0.000 0.260 233 V C 1.203 177.394 176.094 0.163 0.000 1.101 233 V CA 1.903 64.353 62.300 0.250 0.000 1.123 233 V CB -0.666 31.265 31.823 0.180 0.000 0.704 233 V HN 0.531 nan 8.190 nan 0.000 0.493 234 D N 0.799 121.264 120.400 0.108 0.000 2.324 234 D HA 0.135 4.778 4.640 0.004 0.000 0.235 234 D C 1.822 178.154 176.300 0.053 0.000 1.095 234 D CA 0.796 54.862 54.000 0.112 0.000 0.871 234 D CB -0.167 40.729 40.800 0.160 0.000 0.906 234 D HN 0.442 nan 8.370 nan 0.000 0.522 235 G N 0.023 108.810 108.800 -0.022 0.000 2.494 235 G HA2 0.106 4.068 3.960 0.004 0.000 0.216 235 G HA3 0.106 4.068 3.960 0.004 0.000 0.216 235 G C 0.731 175.614 174.900 -0.029 0.000 1.140 235 G CA -0.130 44.906 45.100 -0.107 0.000 0.801 235 G HN 0.278 nan 8.290 nan 0.000 0.536 236 L N 0.900 122.163 121.223 0.067 0.000 2.399 236 L HA 0.266 4.608 4.340 0.004 0.000 0.266 236 L C 0.221 177.209 176.870 0.198 0.000 1.114 236 L CA -0.898 54.033 54.840 0.150 0.000 0.804 236 L CB 1.096 43.288 42.059 0.222 0.000 1.146 236 L HN 0.079 nan 8.230 nan 0.000 0.451 237 D N 2.774 123.340 120.400 0.277 0.000 2.472 237 D HA -0.007 4.635 4.640 0.004 0.000 0.237 237 D C -1.815 174.626 176.300 0.234 0.000 1.141 237 D CA -1.061 53.095 54.000 0.260 0.000 0.875 237 D CB 1.682 42.671 40.800 0.315 0.000 1.192 237 D HN 0.259 nan 8.370 nan 0.000 0.450 238 P HA -0.097 nan 4.420 nan 0.000 0.234 238 P C 0.891 178.194 177.300 0.006 0.000 1.162 238 P CA 0.787 63.933 63.100 0.075 0.000 0.759 238 P CB 0.060 31.791 31.700 0.051 0.000 0.813 239 S N -3.309 112.339 115.700 -0.088 0.000 2.593 239 S HA 0.113 4.586 4.470 0.004 0.000 0.217 239 S C 1.149 175.436 174.600 -0.521 0.000 0.966 239 S CA 0.162 58.165 58.200 -0.328 0.000 0.914 239 S CB -0.844 62.068 63.200 -0.480 0.000 0.776 239 S HN 0.031 nan 8.310 nan 0.000 0.523 240 F N 2.210 122.209 119.950 0.082 0.000 2.619 240 F HA 0.272 4.801 4.527 0.004 0.000 0.281 240 F C 1.217 177.080 175.800 0.104 0.000 1.065 240 F CA 0.412 58.478 58.000 0.111 0.000 1.304 240 F CB 0.269 39.376 39.000 0.179 0.000 1.059 240 F HN 0.287 nan 8.300 nan 0.000 0.648 241 T N -1.786 112.922 114.554 0.258 0.000 3.658 241 T HA 0.263 4.615 4.350 0.004 0.000 0.245 241 T C -2.103 172.671 174.700 0.123 0.000 1.292 241 T CA -1.468 60.741 62.100 0.180 0.000 1.598 241 T CB 0.688 69.675 68.868 0.199 0.000 0.861 241 T HN -0.125 nan 8.240 nan 0.000 0.663 242 P HA 0.066 nan 4.420 nan 0.000 0.221 242 P C 0.840 178.176 177.300 0.060 0.000 1.150 242 P CA 0.424 63.559 63.100 0.059 0.000 0.800 242 P CB -0.082 31.635 31.700 0.028 0.000 0.787 243 A N 0.073 122.931 122.820 0.062 0.000 3.048 243 A HA 0.341 4.663 4.320 0.004 0.000 0.264 243 A C 0.293 177.917 177.584 0.067 0.000 1.796 243 A CA 0.359 52.430 52.037 0.057 0.000 1.445 243 A CB -1.266 17.765 19.000 0.051 0.000 1.074 243 A HN 0.171 nan 8.150 nan 0.000 0.621 244 T N -1.058 113.540 114.554 0.073 0.000 2.894 244 T HA 0.509 4.861 4.350 0.004 0.000 0.309 244 T C 1.315 176.066 174.700 0.086 0.000 1.208 244 T CA 0.248 62.399 62.100 0.086 0.000 1.016 244 T CB 1.389 70.320 68.868 0.105 0.000 1.192 244 T HN 0.474 nan 8.240 nan 0.000 0.491 245 G N 1.076 109.934 108.800 0.096 0.000 2.402 245 G HA2 0.038 4.000 3.960 0.004 0.000 0.216 245 G HA3 0.038 4.000 3.960 0.004 0.000 0.216 245 G C 0.568 175.530 174.900 0.103 0.000 1.162 245 G CA 0.801 45.956 45.100 0.093 0.000 0.777 245 G HN 0.700 nan 8.290 nan 0.000 0.539 246 T N 2.877 117.509 114.554 0.131 0.000 3.390 246 T HA 0.406 4.758 4.350 0.004 0.000 0.315 246 T C -2.727 172.091 174.700 0.195 0.000 1.799 246 T CA -1.051 61.133 62.100 0.140 0.000 1.553 246 T CB 1.817 70.731 68.868 0.076 0.000 1.002 246 T HN 0.137 nan 8.240 nan 0.000 0.715 247 P HA 0.487 nan 4.420 nan 0.000 0.284 247 P C -0.815 176.547 177.300 0.103 0.000 1.253 247 P CA -0.426 62.746 63.100 0.119 0.000 0.800 247 P CB 1.590 33.343 31.700 0.089 0.000 0.961 248 V N 3.401 123.361 119.914 0.076 0.000 2.638 248 V HA 0.223 4.345 4.120 0.004 0.000 0.306 248 V C 0.825 176.937 176.094 0.032 0.000 1.052 248 V CA -0.942 61.383 62.300 0.042 0.000 0.885 248 V CB 1.962 33.782 31.823 -0.006 0.000 0.999 248 V HN 0.510 nan 8.190 nan 0.000 0.424 249 V N 1.446 121.377 119.914 0.028 0.000 3.441 249 V HA 0.772 4.895 4.120 0.004 0.000 0.300 249 V C 1.265 177.375 176.094 0.028 0.000 1.091 249 V CA 0.444 62.762 62.300 0.031 0.000 1.099 249 V CB 0.402 32.239 31.823 0.023 0.000 1.138 249 V HN 1.968 nan 8.190 nan 0.000 0.471 250 G N 0.433 109.257 108.800 0.039 0.000 2.221 250 G HA2 -0.025 3.937 3.960 0.004 0.000 0.265 250 G HA3 -0.025 3.937 3.960 0.004 0.000 0.265 250 G C 0.432 175.359 174.900 0.045 0.000 1.041 250 G CA 0.351 45.475 45.100 0.040 0.000 0.807 250 G HN 1.765 nan 8.290 nan 0.000 0.502 251 G N -1.304 107.536 108.800 0.067 0.000 2.532 251 G HA2 0.673 4.636 3.960 0.004 0.000 0.291 251 G HA3 0.673 4.636 3.960 0.004 0.000 0.291 251 G C 0.434 175.388 174.900 0.091 0.000 1.349 251 G CA -1.143 43.998 45.100 0.067 0.000 1.038 251 G HN 0.667 nan 8.290 nan 0.000 0.518 252 L N 0.827 122.092 121.223 0.070 0.000 2.453 252 L HA 0.229 4.571 4.340 0.004 0.000 0.272 252 L C 1.599 178.505 176.870 0.060 0.000 1.182 252 L CA -0.435 54.438 54.840 0.054 0.000 0.858 252 L CB 0.622 42.698 42.059 0.029 0.000 1.120 252 L HN 0.727 nan 8.230 nan 0.000 0.474 253 T N -0.961 113.598 114.554 0.008 0.000 2.732 253 T HA 0.031 4.384 4.350 0.004 0.000 0.287 253 T C 0.940 175.343 174.700 -0.495 0.000 0.993 253 T CA -0.137 61.890 62.100 -0.122 0.000 0.966 253 T CB 0.493 69.362 68.868 0.001 0.000 1.047 253 T HN 0.516 nan 8.240 nan 0.000 0.527 254 Y N 1.167 120.681 120.300 -1.310 0.000 2.114 254 Y HA -0.075 4.477 4.550 0.004 0.000 0.284 254 Y C 2.885 178.559 175.900 -0.377 0.000 1.143 254 Y CA 1.613 59.112 58.100 -1.002 0.000 1.135 254 Y CB -0.253 37.620 38.460 -0.978 0.000 0.980 254 Y HN 0.606 nan 8.280 nan 0.000 0.499 255 R N 0.208 120.639 120.500 -0.115 0.000 2.105 255 R HA -0.180 4.162 4.340 0.004 0.000 0.239 255 R C 2.147 178.403 176.300 -0.074 0.000 1.135 255 R CA 1.920 57.988 56.100 -0.054 0.000 0.967 255 R CB -0.260 30.057 30.300 0.027 0.000 0.861 255 R HN 0.522 nan 8.270 nan 0.000 0.442 256 E N -0.890 119.265 120.200 -0.076 0.000 2.208 256 E HA -0.074 4.279 4.350 0.004 0.000 0.193 256 E C 1.977 178.585 176.600 0.013 0.000 0.988 256 E CA 0.875 57.273 56.400 -0.002 0.000 0.828 256 E CB 0.029 29.727 29.700 -0.003 0.000 0.763 256 E HN 0.489 nan 8.360 nan 0.000 0.478 257 G N 0.954 109.709 108.800 -0.075 0.000 2.408 257 G HA2 -0.164 3.798 3.960 0.004 0.000 0.215 257 G HA3 -0.164 3.798 3.960 0.004 0.000 0.215 257 G C 1.544 176.369 174.900 -0.126 0.000 1.156 257 G CA 0.103 45.200 45.100 -0.006 0.000 0.793 257 G HN 0.075 nan 8.290 nan 0.000 0.535 258 L N -0.988 120.089 121.223 -0.244 0.000 2.093 258 L HA -0.016 4.326 4.340 0.004 0.000 0.208 258 L C 2.555 179.369 176.870 -0.093 0.000 1.085 258 L CA 0.955 55.655 54.840 -0.232 0.000 0.755 258 L CB -0.368 41.523 42.059 -0.282 0.000 0.904 258 L HN 0.274 nan 8.230 nan 0.000 0.435 259 Y N 0.648 120.879 120.300 -0.116 0.000 2.263 259 Y HA -0.166 4.387 4.550 0.004 0.000 0.292 259 Y C 2.348 178.218 175.900 -0.050 0.000 1.130 259 Y CA 1.132 59.191 58.100 -0.069 0.000 1.179 259 Y CB -0.047 38.378 38.460 -0.058 0.000 0.998 259 Y HN 0.005 nan 8.280 nan 0.000 0.532 260 I N -0.404 120.137 120.570 -0.048 0.000 2.142 260 I HA -0.355 3.817 4.170 0.004 0.000 0.240 260 I C 2.448 178.489 176.117 -0.127 0.000 1.078 260 I CA 2.110 63.371 61.300 -0.065 0.000 1.343 260 I CB -0.764 37.283 38.000 0.079 0.000 1.046 260 I HN 0.320 nan 8.210 nan 0.000 0.405 261 T N -1.944 112.541 114.554 -0.114 0.000 2.821 261 T HA -0.138 4.214 4.350 0.004 0.000 0.267 261 T C 1.617 176.226 174.700 -0.151 0.000 1.046 261 T CA 1.073 63.081 62.100 -0.153 0.000 1.139 261 T CB -0.462 68.267 68.868 -0.233 0.000 0.871 261 T HN 0.385 nan 8.240 nan 0.000 0.454 262 E N 0.789 120.883 120.200 -0.177 0.000 2.153 262 E HA -0.113 4.240 4.350 0.004 0.000 0.194 262 E C 2.444 178.976 176.600 -0.112 0.000 0.988 262 E CA 0.966 57.297 56.400 -0.116 0.000 0.811 262 E CB 0.005 29.625 29.700 -0.133 0.000 0.746 262 E HN 0.525 nan 8.360 nan 0.000 0.466 263 E N 0.507 120.539 120.200 -0.280 0.000 2.076 263 E HA -0.063 4.289 4.350 0.004 0.000 0.190 263 E C 2.166 178.673 176.600 -0.155 0.000 0.979 263 E CA 0.453 56.695 56.400 -0.264 0.000 0.807 263 E CB -0.034 29.423 29.700 -0.405 0.000 0.761 263 E HN 0.328 nan 8.360 nan 0.000 0.454 264 I N 0.759 121.256 120.570 -0.123 0.000 2.286 264 I HA -0.291 3.881 4.170 0.004 0.000 0.248 264 I C 2.479 178.551 176.117 -0.076 0.000 1.115 264 I CA 1.064 62.314 61.300 -0.082 0.000 1.392 264 I CB -0.278 37.684 38.000 -0.064 0.000 1.065 264 I HN 0.084 nan 8.210 nan 0.000 0.418 265 Y N 2.082 122.283 120.300 -0.165 0.000 2.200 265 Y HA -0.221 4.331 4.550 0.004 0.000 0.290 265 Y C 2.348 178.185 175.900 -0.105 0.000 1.137 265 Y CA 1.520 59.529 58.100 -0.152 0.000 1.163 265 Y CB -0.313 38.045 38.460 -0.170 0.000 0.988 265 Y HN -0.043 nan 8.280 nan 0.000 0.518 266 K N -0.357 119.808 120.400 -0.392 0.000 2.209 266 K HA -0.143 4.179 4.320 0.004 0.000 0.204 266 K C 2.134 178.542 176.600 -0.320 0.000 1.048 266 K CA 1.706 57.739 56.287 -0.423 0.000 0.940 266 K CB -0.318 32.068 32.500 -0.190 0.000 0.729 266 K HN 0.601 nan 8.250 nan 0.000 0.451 267 T N -2.532 111.885 114.554 -0.229 0.000 2.821 267 T HA -0.064 4.288 4.350 0.004 0.000 0.267 267 T C 1.647 176.243 174.700 -0.174 0.000 1.046 267 T CA 1.271 63.278 62.100 -0.155 0.000 1.139 267 T CB -0.396 68.413 68.868 -0.099 0.000 0.871 267 T HN 0.360 nan 8.240 nan 0.000 0.454 268 G N 0.962 109.626 108.800 -0.227 0.000 2.143 268 G HA2 -0.197 3.766 3.960 0.004 0.000 0.249 268 G HA3 -0.197 3.766 3.960 0.004 0.000 0.249 268 G C 0.607 175.451 174.900 -0.093 0.000 0.981 268 G CA 0.371 45.357 45.100 -0.190 0.000 0.665 268 G HN 0.587 nan 8.290 nan 0.000 0.528 269 L N -0.332 120.846 121.223 -0.076 0.000 2.640 269 L HA 0.369 4.711 4.340 0.004 0.000 0.230 269 L C 1.311 178.170 176.870 -0.019 0.000 1.123 269 L CA -0.468 54.346 54.840 -0.043 0.000 0.900 269 L CB -0.006 42.033 42.059 -0.034 0.000 1.146 269 L HN 0.289 nan 8.230 nan 0.000 0.484 270 L N 0.139 121.350 121.223 -0.020 0.000 2.584 270 L HA -0.065 4.277 4.340 0.004 0.000 0.272 270 L C 1.073 177.955 176.870 0.019 0.000 1.195 270 L CA 0.911 55.748 54.840 -0.004 0.000 0.920 270 L CB 0.989 43.024 42.059 -0.040 0.000 1.173 270 L HN -0.048 nan 8.230 nan 0.000 0.489 271 S N 2.536 118.266 115.700 0.050 0.000 2.589 271 S HA 0.496 4.968 4.470 0.004 0.000 0.235 271 S C 0.320 174.817 174.600 -0.171 0.000 1.051 271 S CA 0.261 58.465 58.200 0.007 0.000 0.978 271 S CB 0.123 63.403 63.200 0.134 0.000 0.929 271 S HN 0.934 nan 8.310 nan 0.000 0.523 272 G N 1.338 110.072 108.800 -0.110 0.000 2.753 272 G HA2 0.599 4.561 3.960 0.004 0.000 0.297 272 G HA3 0.599 4.561 3.960 0.004 0.000 0.297 272 G C -2.206 172.446 174.900 -0.413 0.000 1.430 272 G CA -0.482 44.432 45.100 -0.310 0.000 1.040 272 G HN 0.329 nan 8.290 nan 0.000 0.530 273 L N 1.113 122.177 121.223 -0.266 0.000 2.436 273 L HA 0.732 5.074 4.340 0.004 0.000 0.268 273 L C -1.673 175.140 176.870 -0.095 0.000 0.974 273 L CA -0.788 53.936 54.840 -0.193 0.000 0.826 273 L CB 2.399 44.400 42.059 -0.096 0.000 1.291 273 L HN 0.410 nan 8.230 nan 0.000 0.406 274 D N 5.948 126.305 120.400 -0.071 0.000 2.481 274 D HA 0.383 5.026 4.640 0.004 0.000 0.246 274 D C -0.678 175.606 176.300 -0.027 0.000 1.109 274 D CA 0.023 54.019 54.000 -0.007 0.000 0.845 274 D CB 2.382 43.208 40.800 0.043 0.000 1.160 274 D HN 0.285 nan 8.370 nan 0.000 0.534 275 I N 3.589 124.148 120.570 -0.017 0.000 2.310 275 I HA 0.142 4.314 4.170 0.004 0.000 0.287 275 I C 0.025 176.124 176.117 -0.029 0.000 1.073 275 I CA -0.269 61.019 61.300 -0.021 0.000 1.216 275 I CB 0.243 38.227 38.000 -0.028 0.000 1.415 275 I HN 0.151 nan 8.210 nan 0.000 0.480 276 M N 3.850 123.394 119.600 -0.094 0.000 2.613 276 M HA 0.384 4.866 4.480 0.004 0.000 0.301 276 M C 0.912 177.175 176.300 -0.062 0.000 1.205 276 M CA -0.487 54.722 55.300 -0.153 0.000 0.950 276 M CB 0.648 32.930 32.600 -0.529 0.000 1.585 276 M HN 0.343 nan 8.290 nan 0.000 0.490 277 E N -0.754 119.436 120.200 -0.017 0.000 2.604 277 E HA -0.149 4.204 4.350 0.004 0.000 0.255 277 E C -0.790 175.847 176.600 0.063 0.000 1.164 277 E CA 0.333 56.764 56.400 0.053 0.000 0.737 277 E CB -2.150 27.598 29.700 0.079 0.000 1.317 277 E HN 0.473 nan 8.360 nan 0.000 0.417 278 V N 1.408 121.354 119.914 0.053 0.000 2.488 278 V HA 0.140 4.262 4.120 0.004 0.000 0.277 278 V C 0.815 176.942 176.094 0.054 0.000 1.046 278 V CA 0.160 62.495 62.300 0.058 0.000 0.986 278 V CB 0.997 32.851 31.823 0.051 0.000 0.989 278 V HN 0.219 nan 8.190 nan 0.000 0.475 279 N N 5.504 124.236 118.700 0.054 0.000 2.617 279 N HA 0.341 5.083 4.740 0.004 0.000 0.263 279 N C -2.201 173.333 175.510 0.040 0.000 1.074 279 N CA -1.502 51.575 53.050 0.044 0.000 0.841 279 N CB 2.232 40.745 38.487 0.044 0.000 1.221 279 N HN 0.275 nan 8.380 nan 0.000 0.529 280 P HA -0.171 nan 4.420 nan 0.000 0.218 280 P C 1.190 178.505 177.300 0.026 0.000 1.146 280 P CA 1.110 64.229 63.100 0.031 0.000 0.813 280 P CB 0.225 31.942 31.700 0.028 0.000 0.778 281 S N -1.654 114.060 115.700 0.023 0.000 2.603 281 S HA 0.022 4.494 4.470 0.004 0.000 0.220 281 S C 1.260 175.872 174.600 0.020 0.000 0.967 281 S CA 0.329 58.540 58.200 0.019 0.000 0.920 281 S CB -1.120 62.089 63.200 0.014 0.000 0.773 281 S HN 0.089 nan 8.310 nan 0.000 0.529 282 L N 1.787 123.025 121.223 0.025 0.000 2.728 282 L HA 0.431 4.773 4.340 0.004 0.000 0.235 282 L C 1.076 177.962 176.870 0.027 0.000 1.197 282 L CA -0.362 54.494 54.840 0.027 0.000 0.992 282 L CB -0.087 41.993 42.059 0.035 0.000 1.263 282 L HN 0.404 nan 8.230 nan 0.000 0.484 283 G N -0.261 108.553 108.800 0.023 0.000 2.410 283 G HA2 0.339 4.301 3.960 0.004 0.000 0.330 283 G HA3 0.339 4.301 3.960 0.004 0.000 0.330 283 G C 0.612 175.521 174.900 0.014 0.000 1.142 283 G CA -0.447 44.665 45.100 0.020 0.000 0.902 283 G HN 0.311 nan 8.290 nan 0.000 0.491 284 K N -1.257 119.149 120.400 0.010 0.000 2.323 284 K HA 0.154 4.477 4.320 0.004 0.000 0.197 284 K C 0.889 177.491 176.600 0.005 0.000 1.043 284 K CA 0.866 57.157 56.287 0.007 0.000 0.997 284 K CB 0.227 32.729 32.500 0.004 0.000 0.807 284 K HN 0.505 nan 8.250 nan 0.000 0.497 285 T N -2.862 111.695 114.554 0.004 0.000 2.907 285 T HA 0.395 4.748 4.350 0.004 0.000 0.290 285 T C -2.379 172.325 174.700 0.006 0.000 1.066 285 T CA -2.035 60.067 62.100 0.003 0.000 1.012 285 T CB 1.816 70.683 68.868 -0.001 0.000 1.184 285 T HN -0.282 nan 8.240 nan 0.000 0.522 286 P HA 0.048 nan 4.420 nan 0.000 0.222 286 P C 1.118 178.424 177.300 0.009 0.000 1.153 286 P CA 0.675 63.779 63.100 0.008 0.000 0.798 286 P CB 0.043 31.747 31.700 0.006 0.000 0.796 287 E N 0.219 120.422 120.200 0.005 0.000 2.358 287 E HA -0.121 4.231 4.350 0.004 0.000 0.195 287 E C 1.607 178.212 176.600 0.008 0.000 1.010 287 E CA 1.028 57.431 56.400 0.005 0.000 0.856 287 E CB -1.125 28.574 29.700 -0.001 0.000 0.795 287 E HN 0.227 nan 8.360 nan 0.000 0.504 288 E N 0.619 120.823 120.200 0.008 0.000 2.106 288 E HA -0.102 4.250 4.350 0.004 0.000 0.192 288 E C 1.954 178.570 176.600 0.026 0.000 0.984 288 E CA 1.351 57.758 56.400 0.012 0.000 0.806 288 E CB 0.078 29.784 29.700 0.010 0.000 0.750 288 E HN 0.237 nan 8.360 nan 0.000 0.458 289 V N 1.425 121.354 119.914 0.024 0.000 2.358 289 V HA -0.249 3.873 4.120 0.004 0.000 0.246 289 V C 2.746 178.861 176.094 0.035 0.000 1.047 289 V CA 2.178 64.496 62.300 0.030 0.000 1.035 289 V CB -1.113 30.724 31.823 0.024 0.000 0.658 289 V HN 0.461 nan 8.190 nan 0.000 0.452 290 T N -1.147 113.424 114.554 0.029 0.000 2.812 290 T HA -0.219 4.133 4.350 0.004 0.000 0.264 290 T C 1.999 176.726 174.700 0.045 0.000 1.042 290 T CA 1.242 63.361 62.100 0.032 0.000 1.140 290 T CB -0.411 68.470 68.868 0.022 0.000 0.870 290 T HN 0.365 nan 8.240 nan 0.000 0.445 291 R N 0.852 121.379 120.500 0.044 0.000 2.152 291 R HA -0.078 4.264 4.340 0.004 0.000 0.232 291 R C 1.955 178.319 176.300 0.107 0.000 1.117 291 R CA 1.648 57.787 56.100 0.065 0.000 0.981 291 R CB -0.523 29.800 30.300 0.039 0.000 0.870 291 R HN 0.465 nan 8.270 nan 0.000 0.451 292 T N -0.419 114.188 114.554 0.088 0.000 2.976 292 T HA 0.015 4.368 4.350 0.004 0.000 0.257 292 T C 1.738 176.490 174.700 0.088 0.000 1.051 292 T CA 0.752 62.913 62.100 0.102 0.000 1.141 292 T CB 0.181 69.099 68.868 0.084 0.000 0.881 292 T HN -0.008 nan 8.240 nan 0.000 0.461 293 V N 2.559 122.513 119.914 0.066 0.000 2.323 293 V HA -0.097 4.025 4.120 0.004 0.000 0.244 293 V C 2.330 178.455 176.094 0.052 0.000 1.041 293 V CA 1.333 63.663 62.300 0.051 0.000 1.025 293 V CB -0.567 31.280 31.823 0.039 0.000 0.656 293 V HN 0.376 nan 8.190 nan 0.000 0.451 294 N N 0.179 118.917 118.700 0.063 0.000 2.272 294 N HA -0.135 4.608 4.740 0.004 0.000 0.185 294 N C 1.814 177.386 175.510 0.104 0.000 1.014 294 N CA 1.779 54.871 53.050 0.071 0.000 0.870 294 N CB -0.477 38.053 38.487 0.072 0.000 0.975 294 N HN 0.448 nan 8.380 nan 0.000 0.433 295 T N 0.011 114.646 114.554 0.135 0.000 2.942 295 T HA 0.087 4.440 4.350 0.004 0.000 0.265 295 T C 1.903 176.610 174.700 0.012 0.000 1.062 295 T CA 0.990 63.187 62.100 0.161 0.000 1.139 295 T CB -0.138 68.872 68.868 0.237 0.000 0.883 295 T HN 0.304 nan 8.240 nan 0.000 0.468 296 A N 0.989 123.813 122.820 0.005 0.000 1.897 296 A HA 0.013 4.336 4.320 0.004 0.000 0.215 296 A C 2.510 180.044 177.584 -0.083 0.000 1.181 296 A CA 1.027 53.026 52.037 -0.064 0.000 0.620 296 A CB -0.859 18.133 19.000 -0.014 0.000 0.821 296 A HN 0.341 nan 8.150 nan 0.000 0.443 297 V N -0.103 119.795 119.914 -0.027 0.000 2.358 297 V HA -0.218 3.904 4.120 0.004 0.000 0.246 297 V C 3.026 179.095 176.094 -0.041 0.000 1.047 297 V CA 1.860 64.148 62.300 -0.021 0.000 1.035 297 V CB -1.164 30.663 31.823 0.006 0.000 0.658 297 V HN 0.595 nan 8.190 nan 0.000 0.452 298 A N -0.080 122.721 122.820 -0.033 0.000 1.930 298 A HA -0.123 4.199 4.320 0.004 0.000 0.217 298 A C 2.175 179.658 177.584 -0.169 0.000 1.175 298 A CA 1.473 53.478 52.037 -0.052 0.000 0.627 298 A CB -0.421 18.602 19.000 0.038 0.000 0.815 298 A HN 0.390 nan 8.150 nan 0.000 0.443 299 I N 0.089 120.510 120.570 -0.248 0.000 2.252 299 I HA -0.171 4.001 4.170 0.004 0.000 0.245 299 I C 2.497 178.400 176.117 -0.358 0.000 1.102 299 I CA 1.969 63.026 61.300 -0.406 0.000 1.385 299 I CB -1.706 35.900 38.000 -0.657 0.000 1.064 299 I HN 0.264 nan 8.210 nan 0.000 0.414 300 T N 1.761 116.168 114.554 -0.244 0.000 2.674 300 T HA -0.110 4.242 4.350 0.004 0.000 0.265 300 T C 2.146 176.803 174.700 -0.072 0.000 1.039 300 T CA 1.097 63.111 62.100 -0.145 0.000 1.150 300 T CB -0.398 68.467 68.868 -0.004 0.000 0.864 300 T HN 0.202 nan 8.240 nan 0.000 0.427 301 L N 0.977 122.183 121.223 -0.029 0.000 1.990 301 L HA -0.178 4.164 4.340 0.004 0.000 0.213 301 L C 3.094 179.887 176.870 -0.129 0.000 1.072 301 L CA 1.501 56.341 54.840 0.001 0.000 0.755 301 L CB -0.831 41.212 42.059 -0.027 0.000 0.889 301 L HN 0.256 nan 8.230 nan 0.000 0.432 302 A N -0.967 121.733 122.820 -0.200 0.000 1.978 302 A HA -0.249 4.073 4.320 0.004 0.000 0.220 302 A C 2.337 179.702 177.584 -0.366 0.000 1.170 302 A CA 1.944 53.823 52.037 -0.263 0.000 0.636 302 A CB -1.189 17.672 19.000 -0.232 0.000 0.810 302 A HN 0.598 nan 8.150 nan 0.000 0.448 303 C N -2.104 116.938 119.300 -0.430 0.000 2.432 303 C HA 0.035 4.498 4.460 0.004 0.000 0.282 303 C C 0.975 175.468 174.990 -0.829 0.000 1.388 303 C CA 0.265 58.916 59.018 -0.611 0.000 1.777 303 C CB -1.535 25.721 27.740 -0.807 0.000 1.882 303 C HN 0.553 nan 8.230 nan 0.000 0.520 304 F N 0.232 120.011 119.950 -0.285 0.000 2.963 304 F HA 0.462 4.991 4.527 0.004 0.000 0.321 304 F C 1.413 176.853 175.800 -0.600 0.000 1.234 304 F CA 0.317 58.131 58.000 -0.311 0.000 1.296 304 F CB -0.266 38.637 39.000 -0.161 0.000 0.981 304 F HN 0.253 nan 8.300 nan 0.000 0.507 305 G N -0.049 107.961 108.800 -1.317 0.000 2.313 305 G HA2 -0.258 3.704 3.960 0.004 0.000 0.215 305 G HA3 -0.258 3.704 3.960 0.004 0.000 0.215 305 G C 0.165 174.718 174.900 -0.579 0.000 1.023 305 G CA -0.380 43.958 45.100 -1.271 0.000 0.626 305 G HN 0.279 nan 8.290 nan 0.000 0.503 306 L N 1.985 122.994 121.223 -0.357 0.000 2.534 306 L HA 0.522 4.865 4.340 0.004 0.000 0.271 306 L C 0.618 177.395 176.870 -0.156 0.000 1.178 306 L CA 0.386 55.117 54.840 -0.183 0.000 0.907 306 L CB 0.518 42.504 42.059 -0.122 0.000 1.164 306 L HN 0.661 nan 8.230 nan 0.000 0.482 307 A N 5.356 128.132 122.820 -0.074 0.000 2.355 307 A HA 0.482 4.805 4.320 0.004 0.000 0.317 307 A C 0.703 178.288 177.584 0.003 0.000 1.094 307 A CA -0.745 51.279 52.037 -0.023 0.000 0.764 307 A CB 1.296 20.310 19.000 0.023 0.000 1.230 307 A HN 0.899 nan 8.150 nan 0.000 0.448 308 R N 0.610 121.120 120.500 0.017 0.000 2.241 308 R HA -0.134 4.208 4.340 0.004 0.000 0.224 308 R C 1.462 177.785 176.300 0.040 0.000 1.101 308 R CA 1.722 57.842 56.100 0.033 0.000 0.995 308 R CB 0.062 30.390 30.300 0.047 0.000 0.870 308 R HN 0.953 nan 8.270 nan 0.000 0.463 309 E N -0.305 119.922 120.200 0.044 0.000 2.358 309 E HA 0.074 4.426 4.350 0.004 0.000 0.195 309 E C 0.685 177.315 176.600 0.051 0.000 1.010 309 E CA 0.527 56.956 56.400 0.048 0.000 0.856 309 E CB 0.300 30.033 29.700 0.055 0.000 0.795 309 E HN 0.200 nan 8.360 nan 0.000 0.504 310 G N -0.113 108.717 108.800 0.049 0.000 2.381 310 G HA2 0.047 4.009 3.960 0.004 0.000 0.672 310 G HA3 0.047 4.009 3.960 0.004 0.000 0.672 310 G C -1.712 173.227 174.900 0.066 0.000 1.324 310 G CA -0.558 44.576 45.100 0.057 0.000 0.975 310 G HN 0.211 nan 8.290 nan 0.000 0.593 311 N N -0.608 118.139 118.700 0.079 0.000 2.396 311 N HA 0.788 5.531 4.740 0.004 0.000 0.275 311 N C -0.788 174.804 175.510 0.135 0.000 1.218 311 N CA -0.628 52.459 53.050 0.063 0.000 0.812 311 N CB 2.067 40.563 38.487 0.014 0.000 1.592 311 N HN 1.197 nan 8.380 nan 0.000 0.480 312 H N -1.923 117.158 119.070 0.018 0.000 3.068 312 H HA 0.526 5.084 4.556 0.004 0.000 0.342 312 H C -1.411 173.927 175.328 0.017 0.000 1.284 312 H CA -0.966 55.090 56.048 0.014 0.000 1.181 312 H CB 0.997 30.767 29.762 0.013 0.000 1.898 312 H HN 0.290 nan 8.280 nan 0.000 0.540 313 K N 0.000 120.459 120.400 0.098 0.000 2.780 313 K HA 0.000 4.322 4.320 0.004 0.000 0.191 313 K CA 0.000 56.311 56.287 0.040 0.000 0.838 313 K CB 0.000 32.529 32.500 0.048 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543