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 3k2b_1_F DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDIIA INDTGXGVKQ ASHLLKYDST DATA SEQUENCE LGIFDADVKP GETAISVDGK IIQVVSNRNP SLLPWKELGI DIVIEGTGVF DATA SEQUENCE VDREGAGKHI EAGAKKVIIT APKGDIPTYV VGVNADAYSH DEPIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE ALNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RDSAEKELKG ILDVCDEPLV SVDFRCSDFS TTIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NNWK 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.526 176.600 -0.123 0.000 0.988 0 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 0 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 1 L N 2.925 124.038 121.223 -0.183 0.000 2.341 1 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 1 L C -0.892 175.865 176.870 -0.188 0.000 1.005 1 L CA -0.306 54.376 54.840 -0.265 0.000 0.818 1 L CB 1.662 43.428 42.059 -0.488 0.000 1.259 1 L HN 0.052 nan 8.230 nan 0.000 0.418 2 K N 2.279 122.587 120.400 -0.153 0.000 2.258 2 K HA 0.587 4.907 4.320 -0.000 0.000 0.284 2 K C -0.817 175.695 176.600 -0.147 0.000 1.051 2 K CA -0.535 55.688 56.287 -0.106 0.000 0.923 2 K CB 1.623 34.089 32.500 -0.056 0.000 1.046 2 K HN 0.261 nan 8.250 nan 0.000 0.474 3 V N 1.732 121.573 119.914 -0.121 0.000 2.630 3 V HA 0.635 4.755 4.120 -0.000 0.000 0.305 3 V C -0.498 175.489 176.094 -0.179 0.000 1.046 3 V CA -0.828 61.379 62.300 -0.154 0.000 0.934 3 V CB 1.699 33.488 31.823 -0.057 0.000 1.003 3 V HN 0.891 nan 8.190 nan 0.000 0.451 4 A N 4.733 127.357 122.820 -0.327 0.000 2.411 4 A HA 0.668 4.988 4.320 -0.000 0.000 0.285 4 A C -0.826 176.521 177.584 -0.395 0.000 1.129 4 A CA -0.386 51.404 52.037 -0.413 0.000 0.736 4 A CB 0.802 19.250 19.000 -0.921 0.000 1.186 4 A HN 0.884 nan 8.150 nan 0.000 0.445 5 I N 2.514 122.986 120.570 -0.163 0.000 2.352 5 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 5 I C -0.368 175.773 176.117 0.040 0.000 1.036 5 I CA -0.336 60.911 61.300 -0.088 0.000 1.336 5 I CB 0.661 38.702 38.000 0.070 0.000 1.407 5 I HN 0.635 nan 8.210 nan 0.000 0.497 6 N N 5.942 124.673 118.700 0.051 0.000 2.800 6 N HA 0.532 5.272 4.740 -0.000 0.000 0.240 6 N C -0.391 175.256 175.510 0.228 0.000 1.096 6 N CA -0.104 53.085 53.050 0.232 0.000 0.877 6 N CB 0.929 39.644 38.487 0.380 0.000 1.138 6 N HN 0.842 nan 8.380 nan 0.000 0.509 7 G N 2.300 111.235 108.800 0.225 0.000 2.491 7 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.232 7 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.232 7 G C -0.343 174.688 174.900 0.218 0.000 1.609 7 G CA -0.800 44.411 45.100 0.186 0.000 0.880 7 G HN 0.377 nan 8.290 nan 0.000 0.515 8 F N 2.542 122.539 119.950 0.078 0.000 2.707 8 F HA 0.347 4.874 4.527 -0.000 0.000 0.301 8 F C 1.481 177.325 175.800 0.074 0.000 1.314 8 F CA 0.673 58.718 58.000 0.076 0.000 1.443 8 F CB -0.360 38.691 39.000 0.085 0.000 1.124 8 F HN 0.362 nan 8.300 nan 0.000 0.521 9 G N 0.648 109.471 108.800 0.039 0.000 3.152 9 G HA2 0.014 3.974 3.960 -0.000 0.000 0.157 9 G HA3 0.014 3.974 3.960 -0.000 0.000 0.157 9 G C 1.468 176.317 174.900 -0.086 0.000 1.786 9 G CA -0.132 44.962 45.100 -0.010 0.000 1.055 9 G HN 0.118 nan 8.290 nan 0.000 0.528 10 R N -0.622 119.865 120.500 -0.022 0.000 2.052 10 R HA 0.136 4.476 4.340 -0.000 0.000 0.224 10 R C 2.395 178.698 176.300 0.006 0.000 1.165 10 R CA 0.177 56.270 56.100 -0.011 0.000 0.939 10 R CB -1.380 28.940 30.300 0.034 0.000 0.834 10 R HN 0.384 nan 8.270 nan 0.000 0.435 11 I N 1.351 121.955 120.570 0.056 0.000 2.315 11 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 11 I C 1.795 177.962 176.117 0.083 0.000 1.125 11 I CA 1.680 63.047 61.300 0.112 0.000 1.392 11 I CB -1.171 36.924 38.000 0.157 0.000 1.065 11 I HN 0.196 nan 8.210 nan 0.000 0.424 12 G N 1.001 109.814 108.800 0.023 0.000 2.637 12 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 12 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 12 G C 1.654 176.504 174.900 -0.084 0.000 1.289 12 G CA 0.536 45.647 45.100 0.018 0.000 0.816 12 G HN 0.360 nan 8.290 nan 0.000 0.580 13 R N 0.355 120.571 120.500 -0.474 0.000 2.211 13 R HA -0.077 4.263 4.340 -0.000 0.000 0.240 13 R C 2.233 178.402 176.300 -0.217 0.000 1.144 13 R CA 0.980 56.724 56.100 -0.593 0.000 0.992 13 R CB -0.292 29.586 30.300 -0.703 0.000 0.869 13 R HN 0.314 nan 8.270 nan 0.000 0.462 14 N N 0.497 119.150 118.700 -0.079 0.000 2.207 14 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 14 N C 1.550 177.008 175.510 -0.086 0.000 1.020 14 N CA 0.795 53.847 53.050 0.004 0.000 0.858 14 N CB -0.098 38.444 38.487 0.093 0.000 0.991 14 N HN 0.106 nan 8.380 nan 0.000 0.427 15 F N 2.218 122.078 119.950 -0.151 0.000 2.120 15 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 15 F C 2.269 177.977 175.800 -0.153 0.000 1.095 15 F CA 1.104 59.001 58.000 -0.172 0.000 1.249 15 F CB -0.517 38.424 39.000 -0.100 0.000 0.995 15 F HN 0.014 nan 8.300 nan 0.000 0.480 16 L N 0.870 122.032 121.223 -0.101 0.000 2.046 16 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 16 L C 1.218 177.971 176.870 -0.196 0.000 1.077 16 L CA 1.104 55.876 54.840 -0.114 0.000 0.747 16 L CB -0.381 41.769 42.059 0.152 0.000 0.896 16 L HN -0.007 nan 8.230 nan 0.000 0.432 17 R N -0.187 120.152 120.500 -0.269 0.000 3.641 17 R HA -0.007 4.333 4.340 -0.000 0.000 0.189 17 R C 0.336 176.588 176.300 -0.079 0.000 1.706 17 R CA 0.724 56.651 56.100 -0.288 0.000 1.311 17 R CB -0.588 29.477 30.300 -0.391 0.000 1.330 17 R HN 0.543 nan 8.270 nan 0.000 0.727 18 H N -0.497 118.487 119.070 -0.143 0.000 4.664 18 H HA -0.181 4.375 4.556 -0.000 0.000 0.087 18 H C 1.194 176.544 175.328 0.037 0.000 0.604 18 H CA 1.543 57.600 56.048 0.015 0.000 1.040 18 H CB -1.366 28.516 29.762 0.200 0.000 0.433 18 H HN 0.541 nan 8.280 nan 0.000 0.770 19 G N 1.922 110.691 108.800 -0.052 0.000 3.026 19 G HA2 0.124 4.084 3.960 -0.000 0.000 0.208 19 G HA3 0.124 4.084 3.960 -0.000 0.000 0.208 19 G C 0.493 175.336 174.900 -0.096 0.000 1.169 19 G CA 0.042 45.092 45.100 -0.083 0.000 0.788 19 G HN 0.258 nan 8.290 nan 0.000 0.533 20 R N 0.326 120.748 120.500 -0.129 0.000 2.679 20 R HA 0.270 4.610 4.340 -0.000 0.000 0.269 20 R C -0.263 175.972 176.300 -0.109 0.000 1.076 20 R CA -0.303 55.725 56.100 -0.119 0.000 1.160 20 R CB 0.501 30.715 30.300 -0.142 0.000 1.054 20 R HN -0.058 nan 8.270 nan 0.000 0.507 21 K N 1.960 122.308 120.400 -0.088 0.000 2.333 21 K HA 0.067 4.387 4.320 -0.000 0.000 0.241 21 K C -0.727 175.830 176.600 -0.071 0.000 1.193 21 K CA -0.082 56.160 56.287 -0.074 0.000 1.142 21 K CB -0.201 32.264 32.500 -0.057 0.000 1.731 21 K HN 0.476 nan 8.250 nan 0.000 0.344 22 D N 1.045 121.398 120.400 -0.078 0.000 3.908 22 D HA -0.164 4.476 4.640 -0.000 0.000 0.237 22 D C -1.123 175.134 176.300 -0.073 0.000 1.091 22 D CA 0.482 54.440 54.000 -0.070 0.000 1.147 22 D CB -0.377 40.390 40.800 -0.055 0.000 0.857 22 D HN 0.377 nan 8.370 nan 0.000 0.410 23 S N 3.200 118.850 115.700 -0.084 0.000 2.617 23 S HA 0.481 4.951 4.470 -0.000 0.000 0.283 23 S C -1.691 172.857 174.600 -0.087 0.000 1.189 23 S CA -1.118 57.028 58.200 -0.090 0.000 1.036 23 S CB 1.825 64.959 63.200 -0.110 0.000 1.014 23 S HN 0.239 nan 8.310 nan 0.000 0.522 24 P HA 0.097 nan 4.420 nan 0.000 0.274 24 P C -0.860 176.361 177.300 -0.132 0.000 1.370 24 P CA 0.580 63.618 63.100 -0.104 0.000 0.760 24 P CB -0.046 31.591 31.700 -0.105 0.000 1.308 25 L N -0.406 120.751 121.223 -0.110 0.000 2.279 25 L HA 0.617 4.957 4.340 -0.000 0.000 0.262 25 L C -0.089 176.736 176.870 -0.075 0.000 1.019 25 L CA -0.702 54.076 54.840 -0.104 0.000 0.823 25 L CB 1.405 43.423 42.059 -0.067 0.000 1.358 25 L HN -0.299 nan 8.230 nan 0.000 0.432 26 D N 0.399 120.763 120.400 -0.060 0.000 2.312 26 D HA 0.362 5.002 4.640 -0.000 0.000 0.229 26 D C -1.214 175.078 176.300 -0.014 0.000 1.337 26 D CA -0.268 53.712 54.000 -0.033 0.000 0.964 26 D CB 0.492 41.268 40.800 -0.040 0.000 1.456 26 D HN 0.172 nan 8.370 nan 0.000 0.547 27 I N 3.919 124.502 120.570 0.022 0.000 2.618 27 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 27 I C 1.109 177.241 176.117 0.026 0.000 1.146 27 I CA 0.332 61.657 61.300 0.042 0.000 1.425 27 I CB 0.844 38.904 38.000 0.099 0.000 1.383 27 I HN 0.566 nan 8.210 nan 0.000 0.562 28 I N 4.470 125.048 120.570 0.014 0.000 4.624 28 I HA 0.436 4.606 4.170 -0.000 0.000 0.327 28 I C 0.435 176.577 176.117 0.043 0.000 1.295 28 I CA 0.374 61.690 61.300 0.026 0.000 1.267 28 I CB 0.436 38.452 38.000 0.025 0.000 1.249 28 I HN 0.631 nan 8.210 nan 0.000 0.440 29 A N 0.437 123.285 122.820 0.047 0.000 2.556 29 A HA 0.853 5.173 4.320 -0.000 0.000 0.294 29 A C -1.304 176.313 177.584 0.056 0.000 1.091 29 A CA -0.386 51.709 52.037 0.097 0.000 0.704 29 A CB 1.450 20.616 19.000 0.276 0.000 1.300 29 A HN 0.001 nan 8.150 nan 0.000 0.406 30 I N 1.296 121.888 120.570 0.037 0.000 2.534 30 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 30 I C -0.916 175.225 176.117 0.040 0.000 1.077 30 I CA -0.481 60.782 61.300 -0.062 0.000 1.051 30 I CB 2.428 40.187 38.000 -0.403 0.000 1.234 30 I HN 0.708 nan 8.210 nan 0.000 0.425 31 N N 4.276 123.064 118.700 0.146 0.000 2.519 31 N HA 0.334 5.074 4.740 -0.000 0.000 0.286 31 N C -0.917 174.708 175.510 0.191 0.000 1.079 31 N CA -0.294 52.863 53.050 0.178 0.000 0.878 31 N CB 1.778 40.436 38.487 0.286 0.000 1.375 31 N HN 0.642 nan 8.380 nan 0.000 0.514 32 D N 1.479 121.968 120.400 0.148 0.000 3.208 32 D HA 0.318 4.958 4.640 -0.000 0.000 0.193 32 D C 0.704 177.081 176.300 0.130 0.000 1.283 32 D CA 1.458 55.560 54.000 0.170 0.000 1.473 32 D CB 0.422 41.345 40.800 0.204 0.000 1.040 32 D HN 0.520 nan 8.370 nan 0.000 0.173 33 T N -2.905 111.715 114.554 0.109 0.000 3.220 33 T HA 0.337 4.687 4.350 -0.000 0.000 0.262 33 T C 1.123 175.866 174.700 0.073 0.000 0.843 33 T CA 0.391 62.540 62.100 0.082 0.000 0.838 33 T CB -0.071 68.841 68.868 0.074 0.000 1.262 33 T HN 0.329 nan 8.240 nan 0.000 0.613 37 V N 1.381 121.308 119.914 0.022 0.000 2.148 37 V HA -0.506 3.613 4.120 -0.000 0.000 0.159 37 V C 3.181 179.314 176.094 0.065 0.000 0.927 37 V CA 4.251 66.570 62.300 0.030 0.000 1.869 37 V CB -1.331 30.509 31.823 0.029 0.000 0.952 37 V HN 1.278 nan 8.190 nan 0.000 0.434 38 K N 0.276 120.718 120.400 0.070 0.000 2.049 38 K HA -0.339 3.981 4.320 -0.000 0.000 0.219 38 K C 2.013 178.697 176.600 0.141 0.000 1.056 38 K CA 2.748 59.092 56.287 0.095 0.000 0.946 38 K CB -0.599 31.942 32.500 0.067 0.000 0.723 38 K HN 0.713 nan 8.250 nan 0.000 0.453 39 Q N 0.546 120.425 119.800 0.131 0.000 1.975 39 Q HA -0.182 4.158 4.340 -0.000 0.000 0.205 39 Q C 2.530 178.679 176.000 0.249 0.000 0.990 39 Q CA 1.781 57.690 55.803 0.177 0.000 0.845 39 Q CB -0.429 28.401 28.738 0.153 0.000 0.913 39 Q HN 0.573 nan 8.270 nan 0.000 0.420 40 A N 0.585 123.548 122.820 0.238 0.000 1.915 40 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 40 A C 2.225 180.012 177.584 0.338 0.000 1.198 40 A CA 2.245 54.489 52.037 0.345 0.000 0.647 40 A CB -1.114 17.873 19.000 -0.023 0.000 0.825 40 A HN 0.385 nan 8.150 nan 0.000 0.456 41 S N -1.660 114.167 115.700 0.211 0.000 2.353 41 S HA -0.267 4.203 4.470 -0.000 0.000 0.222 41 S C 2.003 176.727 174.600 0.208 0.000 1.035 41 S CA 1.922 60.232 58.200 0.183 0.000 1.025 41 S CB -0.515 62.772 63.200 0.144 0.000 0.902 41 S HN 0.803 nan 8.310 nan 0.000 0.440 42 H N 0.124 119.302 119.070 0.180 0.000 2.491 42 H HA 0.211 4.767 4.556 -0.000 0.000 0.290 42 H C 1.776 177.258 175.328 0.255 0.000 1.050 42 H CA 1.344 57.539 56.048 0.245 0.000 1.309 42 H CB -0.036 29.851 29.762 0.208 0.000 1.392 42 H HN 0.336 nan 8.280 nan 0.000 0.554 43 L N -0.853 120.536 121.223 0.277 0.000 2.249 43 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 43 L C 1.818 178.738 176.870 0.082 0.000 1.090 43 L CA 0.290 55.243 54.840 0.188 0.000 0.802 43 L CB -0.005 42.166 42.059 0.186 0.000 0.947 43 L HN 0.285 nan 8.230 nan 0.000 0.453 44 L N -0.056 121.242 121.223 0.125 0.000 2.418 44 L HA -0.053 4.287 4.340 -0.000 0.000 0.218 44 L C 2.193 179.077 176.870 0.024 0.000 1.125 44 L CA 1.337 56.213 54.840 0.060 0.000 0.835 44 L CB -0.277 41.918 42.059 0.227 0.000 0.953 44 L HN 0.002 nan 8.230 nan 0.000 0.454 45 K N -0.922 119.435 120.400 -0.073 0.000 2.098 45 K HA 0.026 4.345 4.320 -0.000 0.000 0.203 45 K C -0.417 175.840 176.600 -0.572 0.000 1.051 45 K CA 1.082 57.158 56.287 -0.351 0.000 0.957 45 K CB -0.063 32.057 32.500 -0.633 0.000 0.738 45 K HN 0.266 nan 8.250 nan 0.000 0.447 46 Y N -0.018 120.237 120.300 -0.076 0.000 2.509 46 Y HA 0.499 5.049 4.550 -0.000 0.000 0.341 46 Y C -0.515 175.363 175.900 -0.036 0.000 1.038 46 Y CA -1.368 56.690 58.100 -0.071 0.000 1.089 46 Y CB 1.852 40.219 38.460 -0.156 0.000 1.241 46 Y HN -0.052 nan 8.280 nan 0.000 0.468 47 D N -0.442 120.031 120.400 0.122 0.000 2.717 47 D HA 0.246 4.886 4.640 -0.000 0.000 0.223 47 D C -1.473 174.858 176.300 0.052 0.000 1.240 47 D CA -0.458 53.580 54.000 0.062 0.000 0.801 47 D CB 2.224 43.028 40.800 0.006 0.000 1.556 47 D HN 0.433 nan 8.370 nan 0.000 0.462 48 S N 1.599 117.326 115.700 0.044 0.000 2.891 48 S HA 0.487 4.957 4.470 -0.000 0.000 0.186 48 S C 0.338 174.947 174.600 0.016 0.000 1.401 48 S CA -0.142 58.079 58.200 0.035 0.000 1.035 48 S CB 0.708 63.938 63.200 0.051 0.000 1.293 48 S HN 0.571 nan 8.310 nan 0.000 0.493 49 T N 0.501 115.050 114.554 -0.008 0.000 3.862 49 T HA 0.004 4.354 4.350 -0.000 0.000 0.336 49 T C 0.701 175.352 174.700 -0.081 0.000 0.879 49 T CA -0.255 61.826 62.100 -0.033 0.000 1.162 49 T CB -0.574 68.289 68.868 -0.009 0.000 1.015 49 T HN 0.360 nan 8.240 nan 0.000 0.597 50 L N 1.629 122.804 121.223 -0.079 0.000 2.640 50 L HA 0.539 4.879 4.340 -0.000 0.000 0.230 50 L C 1.582 178.402 176.870 -0.084 0.000 1.123 50 L CA 0.284 55.037 54.840 -0.145 0.000 0.900 50 L CB -0.286 41.692 42.059 -0.135 0.000 1.146 50 L HN 0.593 nan 8.230 nan 0.000 0.484 51 G N 1.472 110.250 108.800 -0.035 0.000 2.575 51 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 51 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 51 G C -0.007 174.913 174.900 0.034 0.000 1.264 51 G CA -0.240 44.861 45.100 0.002 0.000 0.935 51 G HN 0.101 nan 8.290 nan 0.000 0.568 52 I N 0.129 120.730 120.570 0.052 0.000 2.882 52 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 52 I C 0.356 176.532 176.117 0.099 0.000 1.139 52 I CA -0.304 61.027 61.300 0.052 0.000 1.379 52 I CB 0.626 38.652 38.000 0.044 0.000 1.410 52 I HN 0.388 nan 8.210 nan 0.000 0.594 53 F N 3.421 123.286 119.950 -0.142 0.000 2.411 53 F HA 0.234 4.761 4.527 -0.000 0.000 0.352 53 F C 0.264 175.996 175.800 -0.114 0.000 1.123 53 F CA -1.627 56.301 58.000 -0.119 0.000 1.044 53 F CB 0.793 39.707 39.000 -0.143 0.000 1.135 53 F HN 0.355 nan 8.300 nan 0.000 0.461 54 D N 4.627 124.880 120.400 -0.245 0.000 2.767 54 D HA 0.451 5.091 4.640 -0.000 0.000 0.231 54 D C -0.873 175.062 176.300 -0.609 0.000 1.105 54 D CA 0.379 54.187 54.000 -0.320 0.000 1.024 54 D CB -0.357 40.370 40.800 -0.121 0.000 1.123 54 D HN 0.606 nan 8.370 nan 0.000 0.470 55 A N 1.168 123.498 122.820 -0.817 0.000 2.549 55 A HA 0.394 4.714 4.320 -0.000 0.000 0.297 55 A C -0.803 176.548 177.584 -0.388 0.000 1.061 55 A CA -0.939 50.655 52.037 -0.739 0.000 0.690 55 A CB 1.150 19.310 19.000 -1.400 0.000 1.287 55 A HN 0.101 nan 8.150 nan 0.000 0.402 56 D N 1.952 122.216 120.400 -0.227 0.000 2.540 56 D HA 0.264 4.904 4.640 -0.000 0.000 0.237 56 D C 0.058 176.303 176.300 -0.091 0.000 1.181 56 D CA 0.582 54.507 54.000 -0.125 0.000 1.119 56 D CB -0.090 40.665 40.800 -0.074 0.000 1.119 56 D HN 0.184 nan 8.370 nan 0.000 0.498 57 V N 2.932 122.789 119.914 -0.096 0.000 2.488 57 V HA 0.305 4.425 4.120 -0.000 0.000 0.277 57 V C 0.444 176.535 176.094 -0.005 0.000 1.046 57 V CA -0.107 62.175 62.300 -0.030 0.000 0.986 57 V CB 0.371 32.184 31.823 -0.016 0.000 0.989 57 V HN 0.465 nan 8.190 nan 0.000 0.475 58 K N 5.255 125.669 120.400 0.023 0.000 2.636 58 K HA 0.459 4.779 4.320 -0.000 0.000 0.268 58 K C -3.293 173.330 176.600 0.039 0.000 0.958 58 K CA -1.423 54.886 56.287 0.036 0.000 0.875 58 K CB 1.923 34.438 32.500 0.025 0.000 1.382 58 K HN 0.290 nan 8.250 nan 0.000 0.405 59 P HA -0.025 nan 4.420 nan 0.000 0.296 59 P C 0.633 177.951 177.300 0.030 0.000 1.295 59 P CA 0.540 63.664 63.100 0.041 0.000 0.754 59 P CB -0.068 31.663 31.700 0.050 0.000 1.311 60 G N 0.342 109.152 108.800 0.017 0.000 2.395 60 G HA2 -0.258 3.702 3.960 -0.000 0.000 1.025 60 G HA3 -0.258 3.702 3.960 -0.000 0.000 1.025 60 G C 0.774 175.683 174.900 0.015 0.000 1.416 60 G CA 0.341 45.450 45.100 0.015 0.000 0.873 60 G HN 0.581 nan 8.290 nan 0.000 0.525 61 E N -0.127 120.081 120.200 0.012 0.000 2.479 61 E HA 0.126 4.476 4.350 -0.000 0.000 0.193 61 E C 1.116 177.721 176.600 0.010 0.000 1.049 61 E CA 1.100 57.507 56.400 0.012 0.000 0.870 61 E CB 0.246 29.952 29.700 0.009 0.000 0.944 61 E HN 0.615 nan 8.360 nan 0.000 0.492 62 T N -1.493 113.065 114.554 0.008 0.000 3.999 62 T HA 0.692 5.042 4.350 -0.000 0.000 0.222 62 T C -0.280 174.422 174.700 0.003 0.000 0.996 62 T CA -0.174 61.929 62.100 0.004 0.000 1.598 62 T CB 0.289 69.157 68.868 -0.000 0.000 0.762 62 T HN 0.108 nan 8.240 nan 0.000 0.632 63 A N 1.428 124.250 122.820 0.003 0.000 2.481 63 A HA 0.809 5.129 4.320 -0.000 0.000 0.295 63 A C -1.628 175.960 177.584 0.006 0.000 0.986 63 A CA -0.783 51.254 52.037 0.001 0.000 0.617 63 A CB 0.201 19.206 19.000 0.007 0.000 1.364 63 A HN 1.321 nan 8.150 nan 0.000 0.452 64 I N -2.667 117.907 120.570 0.005 0.000 3.524 64 I HA 0.961 5.131 4.170 -0.000 0.000 0.312 64 I C -0.321 175.807 176.117 0.020 0.000 1.203 64 I CA -0.408 60.902 61.300 0.017 0.000 0.974 64 I CB 1.788 39.802 38.000 0.023 0.000 1.352 64 I HN 1.547 nan 8.210 nan 0.000 0.475 65 S N 0.097 115.813 115.700 0.026 0.000 2.607 65 S HA 0.847 5.317 4.470 -0.000 0.000 0.273 65 S C -1.291 173.326 174.600 0.029 0.000 1.148 65 S CA -0.565 57.650 58.200 0.025 0.000 0.833 65 S CB 2.125 65.335 63.200 0.017 0.000 1.130 65 S HN 0.801 nan 8.310 nan 0.000 0.470 66 V N 2.239 122.169 119.914 0.027 0.000 2.722 66 V HA 0.399 4.519 4.120 -0.000 0.000 0.260 66 V C -1.181 174.914 176.094 0.001 0.000 0.941 66 V CA -0.495 61.809 62.300 0.007 0.000 0.888 66 V CB 0.475 32.334 31.823 0.060 0.000 1.059 66 V HN 1.093 nan 8.190 nan 0.000 0.486 67 D N 3.041 123.425 120.400 -0.027 0.000 2.846 67 D HA -0.165 4.475 4.640 -0.000 0.000 0.231 67 D C 1.191 177.498 176.300 0.011 0.000 1.102 67 D CA 1.502 55.496 54.000 -0.009 0.000 0.744 67 D CB -1.117 39.706 40.800 0.039 0.000 1.092 67 D HN 1.255 nan 8.370 nan 0.000 0.437 68 G N 1.001 109.804 108.800 0.006 0.000 3.757 68 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.215 68 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.215 68 G C 0.310 175.221 174.900 0.018 0.000 1.411 68 G CA 0.450 45.556 45.100 0.010 0.000 0.896 68 G HN 0.619 nan 8.290 nan 0.000 0.581 69 K N 2.397 122.814 120.400 0.028 0.000 2.161 69 K HA 0.343 4.663 4.320 -0.000 0.000 0.260 69 K C 0.560 177.180 176.600 0.034 0.000 1.158 69 K CA -0.064 56.243 56.287 0.033 0.000 1.172 69 K CB -0.146 32.382 32.500 0.047 0.000 0.917 69 K HN 0.490 nan 8.250 nan 0.000 0.410 70 I N 3.408 123.993 120.570 0.025 0.000 2.813 70 I HA -0.016 4.154 4.170 -0.000 0.000 0.287 70 I C 0.562 176.694 176.117 0.024 0.000 1.196 70 I CA 0.019 61.333 61.300 0.023 0.000 1.421 70 I CB 0.404 38.415 38.000 0.018 0.000 1.365 70 I HN 0.551 nan 8.210 nan 0.000 0.591 71 I N 5.222 125.804 120.570 0.019 0.000 2.517 71 I HA 0.129 4.299 4.170 -0.000 0.000 0.280 71 I C -0.286 175.829 176.117 -0.003 0.000 1.061 71 I CA -0.782 60.525 61.300 0.012 0.000 1.091 71 I CB 1.243 39.249 38.000 0.010 0.000 1.205 71 I HN 0.526 nan 8.210 nan 0.000 0.459 72 Q N 3.895 123.703 119.800 0.013 0.000 2.342 72 Q HA 0.037 4.377 4.340 -0.000 0.000 0.330 72 Q C -0.556 175.441 176.000 -0.004 0.000 1.117 72 Q CA 0.652 56.464 55.803 0.016 0.000 1.010 72 Q CB 1.362 30.126 28.738 0.044 0.000 1.204 72 Q HN 0.409 nan 8.270 nan 0.000 0.400 73 V N 3.874 123.781 119.914 -0.011 0.000 2.380 73 V HA 0.301 4.421 4.120 -0.000 0.000 0.286 73 V C -0.179 175.909 176.094 -0.011 0.000 1.015 73 V CA -0.582 61.698 62.300 -0.033 0.000 0.834 73 V CB 1.776 33.569 31.823 -0.051 0.000 1.009 73 V HN 0.546 nan 8.190 nan 0.000 0.428 74 V N 4.264 124.180 119.914 0.002 0.000 2.850 74 V HA 0.857 4.977 4.120 -0.000 0.000 0.315 74 V C -0.077 176.016 176.094 -0.001 0.000 1.064 74 V CA 0.089 62.380 62.300 -0.014 0.000 0.979 74 V CB 2.464 34.252 31.823 -0.057 0.000 1.039 74 V HN 0.854 nan 8.190 nan 0.000 0.452 75 S N 4.515 120.207 115.700 -0.013 0.000 2.549 75 S HA 0.716 5.186 4.470 -0.000 0.000 0.280 75 S C -1.092 173.506 174.600 -0.004 0.000 1.109 75 S CA -0.579 57.627 58.200 0.011 0.000 0.905 75 S CB 1.087 64.298 63.200 0.017 0.000 1.081 75 S HN 1.086 nan 8.310 nan 0.000 0.477 76 N N 1.679 120.393 118.700 0.023 0.000 6.562 76 N HA -0.008 4.732 4.740 -0.000 0.000 0.114 76 N C -0.564 174.986 175.510 0.067 0.000 0.953 76 N CA -0.263 52.797 53.050 0.017 0.000 1.215 76 N CB 0.452 38.918 38.487 -0.034 0.000 1.363 76 N HN 0.718 nan 8.380 nan 0.000 1.086 77 R N 0.795 121.343 120.500 0.080 0.000 2.323 77 R HA 0.104 4.444 4.340 -0.000 0.000 0.198 77 R C 0.231 176.644 176.300 0.188 0.000 0.988 77 R CA 0.224 56.412 56.100 0.147 0.000 1.041 77 R CB 0.013 30.383 30.300 0.116 0.000 0.926 77 R HN 0.287 nan 8.270 nan 0.000 0.476 78 N N 0.821 119.565 118.700 0.073 0.000 2.518 78 N HA 0.149 4.889 4.740 -0.000 0.000 0.254 78 N C -2.250 173.207 175.510 -0.088 0.000 0.979 78 N CA -2.046 50.994 53.050 -0.018 0.000 0.930 78 N CB 2.003 40.466 38.487 -0.040 0.000 1.152 78 N HN -0.227 nan 8.380 nan 0.000 0.505 79 P HA -0.053 nan 4.420 nan 0.000 0.219 79 P C 1.054 178.276 177.300 -0.130 0.000 1.146 79 P CA 0.998 64.039 63.100 -0.099 0.000 0.808 79 P CB 0.522 31.970 31.700 -0.421 0.000 0.779 80 S N -0.211 115.386 115.700 -0.172 0.000 2.353 80 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 80 S C 1.317 175.835 174.600 -0.137 0.000 1.035 80 S CA 1.206 59.331 58.200 -0.125 0.000 1.025 80 S CB -1.100 62.032 63.200 -0.114 0.000 0.902 80 S HN 0.098 nan 8.310 nan 0.000 0.440 81 L N 1.443 122.579 121.223 -0.145 0.000 2.762 81 L HA 0.216 4.556 4.340 -0.000 0.000 0.250 81 L C 0.034 176.755 176.870 -0.249 0.000 1.160 81 L CA 0.629 55.377 54.840 -0.153 0.000 0.951 81 L CB -1.365 40.629 42.059 -0.110 0.000 1.148 81 L HN 0.195 nan 8.230 nan 0.000 0.424 82 L N 1.692 122.672 121.223 -0.405 0.000 2.325 82 L HA 0.345 4.685 4.340 -0.000 0.000 0.279 82 L C -1.421 175.039 176.870 -0.683 0.000 1.054 82 L CA -1.606 52.775 54.840 -0.765 0.000 0.804 82 L CB 1.274 42.446 42.059 -1.479 0.000 1.200 82 L HN -0.065 nan 8.230 nan 0.000 0.436 83 P HA -0.068 nan 4.420 nan 0.000 0.261 83 P C 0.496 177.823 177.300 0.045 0.000 1.650 83 P CA 0.245 63.230 63.100 -0.192 0.000 0.846 83 P CB -0.366 31.259 31.700 -0.126 0.000 1.758 84 W N 0.009 121.326 121.300 0.029 0.000 2.611 84 W HA -0.016 4.644 4.660 -0.000 0.000 0.251 84 W C 2.002 178.541 176.519 0.034 0.000 1.265 84 W CA -0.492 56.871 57.345 0.030 0.000 1.295 84 W CB -0.080 29.407 29.460 0.044 0.000 1.129 84 W HN 0.001 nan 8.180 nan 0.000 0.630 85 K N 0.521 121.063 120.400 0.237 0.000 2.276 85 K HA -0.003 4.317 4.320 -0.000 0.000 0.198 85 K C 1.176 177.843 176.600 0.111 0.000 1.052 85 K CA 0.931 57.309 56.287 0.152 0.000 0.984 85 K CB 0.061 32.624 32.500 0.104 0.000 0.836 85 K HN 0.064 nan 8.250 nan 0.000 0.490 86 E N 0.290 120.545 120.200 0.092 0.000 2.476 86 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 86 E C 0.894 177.543 176.600 0.081 0.000 1.064 86 E CA 0.231 56.670 56.400 0.065 0.000 0.866 86 E CB 0.195 29.915 29.700 0.032 0.000 0.952 86 E HN 0.123 nan 8.360 nan 0.000 0.492 87 L N -1.714 119.584 121.223 0.125 0.000 3.086 87 L HA 0.309 4.649 4.340 -0.000 0.000 0.274 87 L C 1.009 177.947 176.870 0.113 0.000 1.184 87 L CA 0.079 54.996 54.840 0.128 0.000 1.002 87 L CB 0.648 42.824 42.059 0.195 0.000 1.383 87 L HN 0.238 nan 8.230 nan 0.000 0.582 88 G N 1.786 110.658 108.800 0.120 0.000 2.225 88 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.267 88 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.267 88 G C 0.273 175.223 174.900 0.083 0.000 1.024 88 G CA -0.170 44.990 45.100 0.100 0.000 0.784 88 G HN 0.172 nan 8.290 nan 0.000 0.507 89 I N 0.685 121.311 120.570 0.093 0.000 2.598 89 I HA 0.125 4.295 4.170 -0.000 0.000 0.284 89 I C 1.070 177.177 176.117 -0.016 0.000 1.140 89 I CA 0.320 61.608 61.300 -0.021 0.000 1.420 89 I CB 0.678 38.584 38.000 -0.158 0.000 1.387 89 I HN 0.135 nan 8.210 nan 0.000 0.553 90 D N 5.254 125.623 120.400 -0.052 0.000 2.468 90 D HA 0.173 4.813 4.640 -0.000 0.000 0.243 90 D C 0.738 177.041 176.300 0.006 0.000 0.994 90 D CA 0.582 54.614 54.000 0.054 0.000 0.932 90 D CB 0.485 41.232 40.800 -0.089 0.000 1.078 90 D HN 0.530 nan 8.370 nan 0.000 0.473 91 I N 1.531 121.994 120.570 -0.179 0.000 2.362 91 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 91 I C -1.417 174.512 176.117 -0.313 0.000 0.994 91 I CA -0.708 60.481 61.300 -0.185 0.000 1.158 91 I CB 1.184 39.056 38.000 -0.213 0.000 1.315 91 I HN -0.305 nan 8.210 nan 0.000 0.451 92 V N 8.411 128.098 119.914 -0.378 0.000 2.394 92 V HA 0.331 4.451 4.120 -0.000 0.000 0.282 92 V C 0.341 176.190 176.094 -0.408 0.000 1.031 92 V CA -0.704 61.256 62.300 -0.567 0.000 0.881 92 V CB 1.590 32.831 31.823 -0.970 0.000 0.982 92 V HN 0.511 nan 8.190 nan 0.000 0.451 93 I N 4.256 124.585 120.570 -0.401 0.000 2.311 93 I HA 0.191 4.361 4.170 -0.000 0.000 0.297 93 I C 0.647 176.645 176.117 -0.198 0.000 1.131 93 I CA -0.200 60.883 61.300 -0.362 0.000 1.289 93 I CB 0.360 37.989 38.000 -0.618 0.000 1.446 93 I HN 0.638 nan 8.210 nan 0.000 0.524 94 E N 5.042 125.197 120.200 -0.075 0.000 1.858 94 E HA 0.277 4.627 4.350 -0.000 0.000 0.267 94 E C 0.937 177.594 176.600 0.094 0.000 1.215 94 E CA -0.116 56.353 56.400 0.116 0.000 0.952 94 E CB 0.209 30.065 29.700 0.261 0.000 1.058 94 E HN 0.654 nan 8.360 nan 0.000 0.407 95 G N 2.550 111.400 108.800 0.083 0.000 3.899 95 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.293 95 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.293 95 G C 0.954 175.894 174.900 0.068 0.000 1.054 95 G CA 0.247 45.388 45.100 0.068 0.000 0.846 95 G HN 0.517 nan 8.290 nan 0.000 0.525 96 T N -3.377 111.215 114.554 0.063 0.000 3.081 96 T HA 0.282 4.632 4.350 -0.000 0.000 0.255 96 T C 2.096 176.748 174.700 -0.080 0.000 1.113 96 T CA 1.103 63.193 62.100 -0.016 0.000 1.082 96 T CB 0.006 68.813 68.868 -0.102 0.000 0.939 96 T HN 1.160 nan 8.240 nan 0.000 0.506 97 G N 0.828 109.600 108.800 -0.046 0.000 2.180 97 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.263 97 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.263 97 G C 0.910 175.738 174.900 -0.119 0.000 0.989 97 G CA 0.961 46.031 45.100 -0.050 0.000 0.692 97 G HN 1.438 nan 8.290 nan 0.000 0.526 98 V N -4.417 115.335 119.914 -0.270 0.000 3.379 98 V HA 0.636 4.756 4.120 -0.000 0.000 0.249 98 V C 0.850 176.743 176.094 -0.335 0.000 1.184 98 V CA 0.454 62.514 62.300 -0.400 0.000 1.106 98 V CB -0.111 31.307 31.823 -0.674 0.000 0.826 98 V HN 0.289 nan 8.190 nan 0.000 0.465 99 F N 2.541 122.512 119.950 0.036 0.000 2.291 99 F HA 0.658 5.185 4.527 -0.000 0.000 0.368 99 F C 0.951 176.773 175.800 0.037 0.000 1.085 99 F CA -0.830 57.184 58.000 0.022 0.000 1.165 99 F CB 1.185 40.188 39.000 0.006 0.000 1.429 99 F HN 0.043 nan 8.300 nan 0.000 0.503 100 V N -2.255 117.760 119.914 0.169 0.000 3.645 100 V HA 0.231 4.351 4.120 -0.000 0.000 0.275 100 V C 0.131 176.280 176.094 0.091 0.000 1.356 100 V CA 0.086 62.452 62.300 0.110 0.000 1.051 100 V CB -0.368 31.491 31.823 0.062 0.000 0.828 100 V HN 0.435 nan 8.190 nan 0.000 0.441 101 D N -0.530 119.925 120.400 0.091 0.000 2.494 101 D HA 0.374 5.014 4.640 -0.000 0.000 0.259 101 D C 1.113 177.448 176.300 0.057 0.000 1.109 101 D CA -0.940 53.097 54.000 0.062 0.000 1.040 101 D CB 0.900 41.729 40.800 0.047 0.000 1.175 101 D HN -0.130 nan 8.370 nan 0.000 0.584 102 R N -0.609 119.915 120.500 0.039 0.000 2.096 102 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 102 R C 1.639 177.946 176.300 0.013 0.000 1.127 102 R CA 1.552 57.669 56.100 0.030 0.000 0.968 102 R CB -0.336 29.977 30.300 0.022 0.000 0.861 102 R HN 0.635 nan 8.270 nan 0.000 0.440 103 E N 0.520 120.728 120.200 0.013 0.000 2.007 103 E HA -0.183 4.167 4.350 -0.000 0.000 0.203 103 E C 1.943 178.526 176.600 -0.028 0.000 1.020 103 E CA 2.178 58.577 56.400 -0.001 0.000 0.845 103 E CB -0.839 28.870 29.700 0.014 0.000 0.779 103 E HN 0.242 nan 8.360 nan 0.000 0.466 104 G N -0.083 108.720 108.800 0.004 0.000 2.414 104 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 104 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 104 G C 1.733 176.512 174.900 -0.203 0.000 1.188 104 G CA 1.372 46.442 45.100 -0.050 0.000 0.783 104 G HN 0.527 nan 8.290 nan 0.000 0.537 105 A N 0.678 123.485 122.820 -0.022 0.000 2.070 105 A HA 0.217 4.537 4.320 -0.000 0.000 0.220 105 A C 2.541 180.086 177.584 -0.066 0.000 1.159 105 A CA 1.790 53.818 52.037 -0.015 0.000 0.656 105 A CB -0.677 18.402 19.000 0.132 0.000 0.800 105 A HN 0.518 nan 8.150 nan 0.000 0.453 106 G N -0.428 108.336 108.800 -0.061 0.000 2.598 106 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 106 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 106 G C 1.460 176.320 174.900 -0.067 0.000 1.131 106 G CA 0.697 45.782 45.100 -0.026 0.000 0.785 106 G HN 0.582 nan 8.290 nan 0.000 0.539 107 K N -0.134 120.139 120.400 -0.212 0.000 2.211 107 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 107 K C 2.055 178.602 176.600 -0.087 0.000 1.047 107 K CA 0.908 57.057 56.287 -0.230 0.000 0.935 107 K CB -0.138 32.097 32.500 -0.441 0.000 0.728 107 K HN 0.340 nan 8.250 nan 0.000 0.452 108 H N 0.690 119.805 119.070 0.076 0.000 2.326 108 H HA -0.026 4.530 4.556 -0.000 0.000 0.301 108 H C 2.163 177.625 175.328 0.223 0.000 1.081 108 H CA 1.080 57.277 56.048 0.250 0.000 1.334 108 H CB -0.226 29.617 29.762 0.135 0.000 1.385 108 H HN 0.143 nan 8.280 nan 0.000 0.504 109 I N 1.222 121.933 120.570 0.235 0.000 2.361 109 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 109 I C 1.503 177.694 176.117 0.124 0.000 1.133 109 I CA 1.278 62.672 61.300 0.157 0.000 1.413 109 I CB -0.242 37.817 38.000 0.098 0.000 1.073 109 I HN 0.350 nan 8.210 nan 0.000 0.424 110 E N 1.026 121.281 120.200 0.092 0.000 2.311 110 E HA 0.293 4.643 4.350 -0.000 0.000 0.198 110 E C 0.835 177.473 176.600 0.063 0.000 1.115 110 E CA 0.313 56.745 56.400 0.054 0.000 1.140 110 E CB 0.350 30.057 29.700 0.011 0.000 1.204 110 E HN 0.355 nan 8.360 nan 0.000 0.446 111 A N 0.234 123.140 122.820 0.142 0.000 2.377 111 A HA 0.581 4.901 4.320 -0.000 0.000 0.209 111 A C 1.604 179.309 177.584 0.203 0.000 1.359 111 A CA 0.237 52.357 52.037 0.138 0.000 1.026 111 A CB 0.711 19.843 19.000 0.220 0.000 1.224 111 A HN 0.560 nan 8.150 nan 0.000 0.528 112 G N -1.661 107.289 108.800 0.251 0.000 2.318 112 G HA2 0.322 4.282 3.960 -0.000 0.000 0.172 112 G HA3 0.322 4.282 3.960 -0.000 0.000 0.172 112 G C 0.463 175.512 174.900 0.247 0.000 1.002 112 G CA 0.276 45.516 45.100 0.233 0.000 0.697 112 G HN 1.428 nan 8.290 nan 0.000 0.483 113 A N -0.157 122.823 122.820 0.268 0.000 2.242 113 A HA 0.879 5.199 4.320 -0.000 0.000 0.304 113 A C 1.076 178.742 177.584 0.136 0.000 1.100 113 A CA 0.758 52.871 52.037 0.126 0.000 0.860 113 A CB 0.845 19.782 19.000 -0.104 0.000 1.168 113 A HN 0.143 nan 8.150 nan 0.000 0.503 114 K N -0.270 120.226 120.400 0.160 0.000 2.218 114 K HA 0.277 4.597 4.320 -0.000 0.000 0.214 114 K C 0.219 176.943 176.600 0.208 0.000 1.033 114 K CA 0.908 57.328 56.287 0.222 0.000 0.949 114 K CB -0.219 32.545 32.500 0.440 0.000 0.993 114 K HN 0.509 nan 8.250 nan 0.000 0.464 115 K N 0.004 120.569 120.400 0.274 0.000 2.123 115 K HA 0.560 4.880 4.320 -0.000 0.000 0.248 115 K C -1.268 175.372 176.600 0.067 0.000 0.969 115 K CA -0.607 55.811 56.287 0.217 0.000 0.882 115 K CB 1.928 34.644 32.500 0.360 0.000 1.080 115 K HN -0.166 nan 8.250 nan 0.000 0.441 116 V N 3.425 123.383 119.914 0.074 0.000 2.686 116 V HA 0.472 4.592 4.120 -0.000 0.000 0.306 116 V C -0.941 175.179 176.094 0.042 0.000 1.065 116 V CA -0.732 61.587 62.300 0.031 0.000 0.894 116 V CB 1.759 33.676 31.823 0.158 0.000 1.004 116 V HN 0.602 nan 8.190 nan 0.000 0.424 117 I N 5.469 126.029 120.570 -0.017 0.000 2.466 117 I HA 0.395 4.565 4.170 -0.000 0.000 0.279 117 I C -0.774 175.350 176.117 0.010 0.000 1.033 117 I CA -0.531 60.764 61.300 -0.009 0.000 1.123 117 I CB 1.630 39.584 38.000 -0.078 0.000 1.237 117 I HN 0.429 nan 8.210 nan 0.000 0.460 118 I N 4.925 125.538 120.570 0.070 0.000 2.598 118 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 118 I C 1.498 177.679 176.117 0.107 0.000 1.140 118 I CA 0.393 61.751 61.300 0.096 0.000 1.420 118 I CB 0.706 38.770 38.000 0.107 0.000 1.387 118 I HN 0.564 nan 8.210 nan 0.000 0.553 119 T N 3.538 118.168 114.554 0.126 0.000 3.607 119 T HA 0.742 5.092 4.350 -0.000 0.000 0.225 119 T C 0.064 174.915 174.700 0.252 0.000 0.904 119 T CA -0.085 62.170 62.100 0.259 0.000 0.962 119 T CB -0.637 68.397 68.868 0.277 0.000 1.221 119 T HN 0.857 nan 8.240 nan 0.000 0.641 120 A N 0.913 123.840 122.820 0.180 0.000 2.550 120 A HA 0.648 4.968 4.320 -0.000 0.000 0.295 120 A C -2.996 174.628 177.584 0.067 0.000 1.001 120 A CA -1.458 50.627 52.037 0.080 0.000 0.660 120 A CB 0.011 19.026 19.000 0.024 0.000 1.308 120 A HN 0.227 nan 8.150 nan 0.000 0.426 121 P HA -0.022 nan 4.420 nan 0.000 0.279 121 P C -0.477 176.836 177.300 0.022 0.000 1.452 121 P CA 0.410 63.521 63.100 0.019 0.000 1.090 121 P CB 0.314 32.014 31.700 -0.001 0.000 1.134 122 K N 0.432 120.844 120.400 0.022 0.000 2.624 122 K HA 0.508 4.828 4.320 -0.000 0.000 0.200 122 K C 0.356 176.962 176.600 0.011 0.000 1.036 122 K CA 0.279 56.576 56.287 0.016 0.000 1.029 122 K CB 0.381 32.896 32.500 0.025 0.000 1.317 122 K HN 0.797 nan 8.250 nan 0.000 0.555 123 G N 2.675 111.476 108.800 0.001 0.000 2.659 123 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.214 123 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.214 123 G C 0.070 174.963 174.900 -0.011 0.000 1.191 123 G CA 0.115 45.214 45.100 -0.003 0.000 1.141 123 G HN 0.449 nan 8.290 nan 0.000 0.581 124 D N 0.662 121.058 120.400 -0.007 0.000 2.349 124 D HA 0.293 4.933 4.640 -0.000 0.000 0.224 124 D C 1.047 177.340 176.300 -0.013 0.000 1.029 124 D CA -0.069 53.924 54.000 -0.012 0.000 0.879 124 D CB -0.076 40.721 40.800 -0.004 0.000 0.906 124 D HN 0.519 nan 8.370 nan 0.000 0.528 125 I N 1.449 122.016 120.570 -0.005 0.000 2.741 125 I HA 0.073 4.243 4.170 -0.000 0.000 0.288 125 I C -1.980 174.113 176.117 -0.040 0.000 1.192 125 I CA -1.817 59.486 61.300 0.005 0.000 1.426 125 I CB -0.206 37.809 38.000 0.025 0.000 1.367 125 I HN -0.184 nan 8.210 nan 0.000 0.563 126 P HA -0.006 nan 4.420 nan 0.000 0.256 126 P C -0.807 176.226 177.300 -0.446 0.000 1.189 126 P CA 0.358 63.345 63.100 -0.188 0.000 0.808 126 P CB -0.002 31.775 31.700 0.127 0.000 0.793 127 T N 3.978 118.168 114.554 -0.608 0.000 2.867 127 T HA 0.552 4.902 4.350 -0.000 0.000 0.282 127 T C -0.276 173.958 174.700 -0.777 0.000 1.000 127 T CA -0.045 61.772 62.100 -0.472 0.000 1.042 127 T CB 0.608 69.351 68.868 -0.209 0.000 0.973 127 T HN 0.203 nan 8.240 nan 0.000 0.465 128 Y N -0.142 120.181 120.300 0.039 0.000 2.896 128 Y HA 0.724 5.273 4.550 -0.000 0.000 0.317 128 Y C -0.728 175.189 175.900 0.028 0.000 1.444 128 Y CA -1.296 56.823 58.100 0.031 0.000 1.084 128 Y CB 1.462 39.937 38.460 0.025 0.000 1.382 128 Y HN 0.335 nan 8.280 nan 0.000 0.471 129 V N 0.849 120.896 119.914 0.221 0.000 2.737 129 V HA 0.159 4.279 4.120 -0.000 0.000 0.298 129 V C -1.137 175.003 176.094 0.078 0.000 1.163 129 V CA -1.072 61.300 62.300 0.119 0.000 0.925 129 V CB 1.862 33.737 31.823 0.087 0.000 1.037 129 V HN 0.545 nan 8.190 nan 0.000 0.433 130 V N 5.325 125.259 119.914 0.033 0.000 2.459 130 V HA 0.382 4.502 4.120 -0.000 0.000 0.255 130 V C 1.410 177.516 176.094 0.019 0.000 1.015 130 V CA 2.162 64.462 62.300 -0.001 0.000 1.163 130 V CB -0.374 31.425 31.823 -0.040 0.000 1.109 130 V HN 1.341 nan 8.190 nan 0.000 0.473 131 G N 3.153 111.970 108.800 0.028 0.000 2.813 131 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.194 131 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.194 131 G C 0.117 175.049 174.900 0.052 0.000 1.010 131 G CA 0.141 45.266 45.100 0.042 0.000 0.771 131 G HN 0.470 nan 8.290 nan 0.000 0.485 132 V N 1.631 121.581 119.914 0.060 0.000 5.271 132 V HA 0.237 4.357 4.120 -0.000 0.000 0.171 132 V C 1.719 177.862 176.094 0.080 0.000 1.167 132 V CA 0.757 63.097 62.300 0.067 0.000 1.392 132 V CB -0.411 31.451 31.823 0.064 0.000 2.159 132 V HN 0.523 nan 8.190 nan 0.000 0.354 133 N N 1.137 119.908 118.700 0.118 0.000 2.482 133 N HA 0.151 4.891 4.740 -0.000 0.000 0.220 133 N C 0.917 176.534 175.510 0.178 0.000 1.255 133 N CA 0.624 53.770 53.050 0.159 0.000 0.850 133 N CB 0.205 38.815 38.487 0.206 0.000 1.127 133 N HN 0.507 nan 8.380 nan 0.000 0.475 134 A N 0.928 123.794 122.820 0.076 0.000 2.206 134 A HA -0.098 4.222 4.320 -0.000 0.000 0.211 134 A C 1.195 178.721 177.584 -0.097 0.000 1.158 134 A CA 0.675 52.682 52.037 -0.050 0.000 0.761 134 A CB -0.203 18.780 19.000 -0.028 0.000 0.801 134 A HN 0.651 nan 8.150 nan 0.000 0.473 135 D N -0.727 119.659 120.400 -0.022 0.000 2.340 135 D HA 0.283 4.923 4.640 -0.000 0.000 0.220 135 D C 0.750 177.052 176.300 0.002 0.000 1.039 135 D CA 0.660 54.657 54.000 -0.005 0.000 0.866 135 D CB -0.037 40.773 40.800 0.018 0.000 0.913 135 D HN 0.231 nan 8.370 nan 0.000 0.523 136 A N 0.251 123.058 122.820 -0.022 0.000 3.260 136 A HA 0.344 4.664 4.320 -0.000 0.000 0.268 136 A C -1.031 176.546 177.584 -0.012 0.000 1.491 136 A CA -0.576 51.477 52.037 0.026 0.000 1.181 136 A CB -0.853 18.248 19.000 0.169 0.000 1.137 136 A HN 0.324 nan 8.150 nan 0.000 0.642 137 Y N 0.109 120.319 120.300 -0.150 0.000 2.499 137 Y HA 0.493 5.043 4.550 -0.000 0.000 0.347 137 Y C 0.626 176.508 175.900 -0.029 0.000 0.987 137 Y CA -0.540 57.486 58.100 -0.123 0.000 1.044 137 Y CB 2.256 40.610 38.460 -0.177 0.000 1.245 137 Y HN 0.320 nan 8.280 nan 0.000 0.461 138 S N 1.880 117.183 115.700 -0.662 0.000 3.004 138 S HA 0.131 4.601 4.470 -0.000 0.000 0.244 138 S C -0.711 173.674 174.600 -0.357 0.000 0.870 138 S CA 0.262 58.243 58.200 -0.364 0.000 1.267 138 S CB -0.703 62.394 63.200 -0.171 0.000 1.208 138 S HN 1.061 nan 8.310 nan 0.000 0.624 139 H N 0.395 118.936 119.070 -0.882 0.000 3.030 139 H HA -0.103 4.453 4.556 -0.000 0.000 0.324 139 H C -0.436 174.683 175.328 -0.348 0.000 1.323 139 H CA 1.087 56.819 56.048 -0.525 0.000 1.207 139 H CB -1.608 27.948 29.762 -0.343 0.000 1.442 139 H HN 0.583 nan 8.280 nan 0.000 0.443 140 D N -0.408 119.745 120.400 -0.412 0.000 2.348 140 D HA 0.100 4.740 4.640 -0.000 0.000 0.283 140 D C -0.177 176.023 176.300 -0.167 0.000 1.096 140 D CA -0.003 53.830 54.000 -0.279 0.000 0.863 140 D CB 0.549 41.242 40.800 -0.179 0.000 1.465 140 D HN 0.476 nan 8.370 nan 0.000 0.515 141 E N 1.464 121.617 120.200 -0.078 0.000 2.052 141 E HA 0.171 4.521 4.350 -0.000 0.000 0.283 141 E C -1.838 174.822 176.600 0.099 0.000 1.071 141 E CA -1.356 55.086 56.400 0.070 0.000 0.851 141 E CB 1.505 31.339 29.700 0.224 0.000 1.066 141 E HN 0.063 nan 8.360 nan 0.000 0.396 142 P HA 0.001 nan 4.420 nan 0.000 0.229 142 P C -0.409 176.956 177.300 0.108 0.000 1.160 142 P CA 0.835 63.970 63.100 0.058 0.000 0.777 142 P CB 0.492 32.205 31.700 0.021 0.000 0.814 143 I N -0.122 120.519 120.570 0.118 0.000 2.644 143 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 143 I C -0.578 175.623 176.117 0.141 0.000 1.180 143 I CA -1.093 60.281 61.300 0.124 0.000 1.040 143 I CB 2.592 40.651 38.000 0.099 0.000 1.255 143 I HN -0.239 nan 8.210 nan 0.000 0.422 144 I N 1.997 122.653 120.570 0.144 0.000 3.102 144 I HA 0.723 4.893 4.170 -0.000 0.000 0.310 144 I C -0.831 175.355 176.117 0.116 0.000 1.246 144 I CA -0.657 60.739 61.300 0.160 0.000 0.979 144 I CB 2.583 40.745 38.000 0.271 0.000 1.267 144 I HN 0.514 nan 8.210 nan 0.000 0.451 145 S N 1.158 116.917 115.700 0.097 0.000 2.707 145 S HA 0.310 4.780 4.470 -0.000 0.000 0.312 145 S C -0.028 174.638 174.600 0.110 0.000 1.116 145 S CA -0.681 57.574 58.200 0.090 0.000 1.078 145 S CB 1.096 64.334 63.200 0.063 0.000 0.997 145 S HN 0.794 nan 8.310 nan 0.000 0.477 146 N N 2.947 121.723 118.700 0.126 0.000 2.724 146 N HA 0.162 4.902 4.740 -0.000 0.000 0.198 146 N C 0.833 176.474 175.510 0.218 0.000 1.301 146 N CA 1.092 54.219 53.050 0.130 0.000 0.942 146 N CB -0.712 37.771 38.487 -0.006 0.000 1.033 146 N HN 1.181 nan 8.380 nan 0.000 0.447 147 A N -1.435 121.490 122.820 0.175 0.000 6.356 147 A HA -0.165 4.155 4.320 -0.000 0.000 0.233 147 A C 0.371 178.053 177.584 0.164 0.000 2.292 147 A CA 0.381 52.501 52.037 0.138 0.000 0.696 147 A CB -2.043 17.023 19.000 0.110 0.000 0.916 147 A HN 0.831 nan 8.150 nan 0.000 0.356 148 S N -1.112 114.625 115.700 0.062 0.000 2.672 148 S HA 0.474 4.944 4.470 -0.000 0.000 0.276 148 S C 1.496 176.041 174.600 -0.093 0.000 1.207 148 S CA 0.155 58.317 58.200 -0.063 0.000 1.002 148 S CB 0.874 64.045 63.200 -0.049 0.000 0.998 148 S HN 2.378 nan 8.310 nan 0.000 0.542 149 C N -0.212 118.918 119.300 -0.284 0.000 2.435 149 C HA 0.033 4.493 4.460 -0.000 0.000 0.279 149 C C 2.268 177.348 174.990 0.151 0.000 1.321 149 C CA 0.799 59.760 59.018 -0.094 0.000 1.752 149 C CB -2.196 25.509 27.740 -0.058 0.000 1.959 149 C HN 0.883 nan 8.230 nan 0.000 0.500 150 T N 0.762 115.393 114.554 0.127 0.000 3.160 150 T HA -0.013 4.337 4.350 -0.000 0.000 0.257 150 T C 1.584 176.221 174.700 -0.105 0.000 1.147 150 T CA 1.677 63.796 62.100 0.032 0.000 1.064 150 T CB -0.345 68.603 68.868 0.133 0.000 0.949 150 T HN 0.710 nan 8.240 nan 0.000 0.526 151 T N 1.637 116.162 114.554 -0.049 0.000 3.040 151 T HA 0.064 4.414 4.350 -0.000 0.000 0.252 151 T C 1.699 176.367 174.700 -0.054 0.000 1.064 151 T CA 0.296 62.361 62.100 -0.058 0.000 1.110 151 T CB -0.078 68.784 68.868 -0.009 0.000 0.921 151 T HN 0.294 nan 8.240 nan 0.000 0.480 152 N N 0.314 119.017 118.700 0.004 0.000 2.463 152 N HA 0.045 4.785 4.740 -0.000 0.000 0.181 152 N C 1.589 177.077 175.510 -0.036 0.000 1.078 152 N CA 0.245 53.322 53.050 0.044 0.000 0.902 152 N CB -0.052 38.549 38.487 0.190 0.000 0.970 152 N HN 0.380 nan 8.380 nan 0.000 0.451 153 C N -1.178 117.995 119.300 -0.212 0.000 2.820 153 C HA 0.369 4.829 4.460 -0.000 0.000 0.323 153 C C 1.941 176.742 174.990 -0.315 0.000 1.279 153 C CA -0.387 58.452 59.018 -0.300 0.000 1.790 153 C CB -0.869 26.329 27.740 -0.904 0.000 2.328 153 C HN 0.344 nan 8.230 nan 0.000 0.579 154 L N 2.406 123.383 121.223 -0.410 0.000 2.046 154 L HA 0.393 4.733 4.340 -0.000 0.000 0.203 154 L C 2.766 179.264 176.870 -0.620 0.000 1.111 154 L CA 2.519 56.994 54.840 -0.608 0.000 0.769 154 L CB -1.322 40.508 42.059 -0.381 0.000 0.914 154 L HN 0.282 nan 8.230 nan 0.000 0.448 155 A N 0.287 122.913 122.820 -0.324 0.000 1.923 155 A HA -0.284 4.036 4.320 -0.000 0.000 0.222 155 A C 0.063 177.553 177.584 -0.157 0.000 1.258 155 A CA 2.876 54.793 52.037 -0.200 0.000 0.670 155 A CB -2.484 16.459 19.000 -0.094 0.000 0.834 155 A HN 0.493 nan 8.150 nan 0.000 0.470 156 P HA -0.211 nan 4.420 nan 0.000 0.216 156 P C 1.392 178.756 177.300 0.107 0.000 1.167 156 P CA 1.958 65.070 63.100 0.020 0.000 0.914 156 P CB -0.292 31.447 31.700 0.065 0.000 0.793 157 F N -2.663 117.338 119.950 0.085 0.000 2.797 157 F HA 0.154 4.681 4.527 -0.000 0.000 0.302 157 F C 1.267 177.193 175.800 0.211 0.000 1.130 157 F CA 0.214 58.339 58.000 0.207 0.000 1.387 157 F CB -1.435 37.642 39.000 0.129 0.000 1.107 157 F HN -0.290 nan 8.300 nan 0.000 0.577 158 V N 0.769 120.591 119.914 -0.153 0.000 3.129 158 V HA -0.106 4.014 4.120 -0.000 0.000 0.259 158 V C 2.464 178.585 176.094 0.045 0.000 1.116 158 V CA 1.456 63.709 62.300 -0.079 0.000 1.127 158 V CB -0.523 31.168 31.823 -0.220 0.000 0.742 158 V HN 0.436 nan 8.190 nan 0.000 0.474 159 K N 0.313 120.752 120.400 0.066 0.000 2.021 159 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 159 K C 2.092 178.761 176.600 0.115 0.000 1.047 159 K CA 1.347 57.681 56.287 0.077 0.000 0.943 159 K CB -0.072 32.473 32.500 0.075 0.000 0.725 159 K HN 0.261 nan 8.250 nan 0.000 0.439 160 V N 2.349 122.375 119.914 0.187 0.000 2.220 160 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 160 V C 2.463 178.638 176.094 0.135 0.000 1.049 160 V CA 1.881 64.280 62.300 0.165 0.000 1.003 160 V CB -0.539 31.447 31.823 0.272 0.000 0.634 160 V HN 0.352 nan 8.190 nan 0.000 0.444 161 L N 0.125 121.482 121.223 0.224 0.000 2.051 161 L HA -0.287 4.053 4.340 -0.000 0.000 0.214 161 L C 2.323 179.318 176.870 0.207 0.000 1.076 161 L CA 2.365 57.347 54.840 0.237 0.000 0.758 161 L CB -0.633 41.581 42.059 0.259 0.000 0.890 161 L HN 0.471 nan 8.230 nan 0.000 0.433 162 D N -1.422 119.060 120.400 0.136 0.000 2.323 162 D HA -0.148 4.492 4.640 -0.000 0.000 0.209 162 D C 2.183 178.521 176.300 0.062 0.000 0.973 162 D CA 0.582 54.639 54.000 0.095 0.000 0.874 162 D CB 0.307 41.145 40.800 0.063 0.000 0.930 162 D HN 0.239 nan 8.370 nan 0.000 0.521 163 Q N -0.659 119.168 119.800 0.045 0.000 2.134 163 Q HA 0.005 4.345 4.340 -0.000 0.000 0.195 163 Q C 1.438 177.397 176.000 -0.068 0.000 0.958 163 Q CA 0.759 56.561 55.803 -0.001 0.000 0.840 163 Q CB 0.293 29.034 28.738 0.006 0.000 0.918 163 Q HN -0.043 nan 8.270 nan 0.000 0.467 164 K N -1.092 119.230 120.400 -0.130 0.000 2.361 164 K HA 0.041 4.361 4.320 -0.000 0.000 0.196 164 K C 0.596 176.822 176.600 -0.623 0.000 1.039 164 K CA 0.747 56.798 56.287 -0.392 0.000 1.001 164 K CB 0.425 32.603 32.500 -0.537 0.000 0.795 164 K HN 0.119 nan 8.250 nan 0.000 0.495 165 F N -1.222 118.698 119.950 -0.049 0.000 2.856 165 F HA 0.326 4.853 4.527 -0.000 0.000 0.338 165 F C 0.560 176.349 175.800 -0.019 0.000 1.005 165 F CA 0.059 58.035 58.000 -0.040 0.000 1.155 165 F CB 0.843 39.810 39.000 -0.055 0.000 1.010 165 F HN -0.047 nan 8.300 nan 0.000 0.587 166 G N 2.259 111.150 108.800 0.152 0.000 2.850 166 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 166 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 166 G C -0.893 174.065 174.900 0.097 0.000 1.164 166 G CA -0.786 44.371 45.100 0.094 0.000 0.826 166 G HN 0.166 nan 8.290 nan 0.000 0.586 167 I N 2.535 123.145 120.570 0.066 0.000 2.404 167 I HA 0.388 4.558 4.170 -0.000 0.000 0.293 167 I C 1.354 177.491 176.117 0.034 0.000 0.992 167 I CA -1.002 60.328 61.300 0.051 0.000 1.149 167 I CB 1.692 39.719 38.000 0.046 0.000 1.315 167 I HN 0.520 nan 8.210 nan 0.000 0.446 168 I N 4.935 125.521 120.570 0.027 0.000 2.731 168 I HA 0.055 4.225 4.170 -0.000 0.000 0.260 168 I C 0.397 176.522 176.117 0.014 0.000 1.138 168 I CA 0.578 61.890 61.300 0.020 0.000 1.461 168 I CB 0.095 38.106 38.000 0.018 0.000 1.128 168 I HN 0.583 nan 8.210 nan 0.000 0.438 169 K N 0.287 120.694 120.400 0.012 0.000 2.818 169 K HA 0.584 4.904 4.320 -0.000 0.000 0.287 169 K C -1.107 175.497 176.600 0.008 0.000 1.061 169 K CA -0.919 55.373 56.287 0.008 0.000 0.858 169 K CB 1.067 33.570 32.500 0.005 0.000 1.456 169 K HN -0.048 nan 8.250 nan 0.000 0.364 170 G N 0.217 109.020 108.800 0.005 0.000 2.703 170 G HA2 0.550 4.510 3.960 -0.000 0.000 0.294 170 G HA3 0.550 4.510 3.960 -0.000 0.000 0.294 170 G C -1.794 173.106 174.900 0.001 0.000 1.451 170 G CA -0.478 44.625 45.100 0.006 0.000 0.869 170 G HN 0.523 nan 8.290 nan 0.000 0.516 171 T N 0.995 115.550 114.554 0.003 0.000 2.863 171 T HA 0.668 5.018 4.350 -0.000 0.000 0.285 171 T C -0.586 174.115 174.700 0.001 0.000 1.009 171 T CA -0.599 61.501 62.100 -0.001 0.000 0.989 171 T CB 1.228 70.096 68.868 -0.001 0.000 1.004 171 T HN 0.656 nan 8.240 nan 0.000 0.455 172 M N 4.048 123.646 119.600 -0.004 0.000 2.267 172 M HA 0.459 4.939 4.480 -0.000 0.000 0.289 172 M C -1.599 174.700 176.300 -0.002 0.000 1.043 172 M CA -0.267 55.032 55.300 -0.002 0.000 0.928 172 M CB 1.700 34.292 32.600 -0.014 0.000 1.613 172 M HN 0.595 nan 8.290 nan 0.000 0.450 173 T N 2.949 117.503 114.554 0.001 0.000 2.815 173 T HA 0.350 4.700 4.350 -0.000 0.000 0.289 173 T C -0.329 174.376 174.700 0.009 0.000 1.000 173 T CA -0.332 61.770 62.100 0.003 0.000 0.958 173 T CB 1.012 69.877 68.868 -0.005 0.000 0.944 173 T HN 0.680 nan 8.240 nan 0.000 0.442 174 T N 2.674 117.249 114.554 0.036 0.000 2.853 174 T HA 0.250 4.600 4.350 -0.000 0.000 0.317 174 T C 0.258 175.005 174.700 0.078 0.000 1.059 174 T CA -0.475 61.669 62.100 0.074 0.000 0.954 174 T CB -0.081 68.882 68.868 0.158 0.000 0.994 174 T HN 0.456 nan 8.240 nan 0.000 0.479 175 T N 6.747 121.308 114.554 0.012 0.000 2.933 175 T HA 0.064 4.414 4.350 -0.000 0.000 0.263 175 T C -0.018 174.684 174.700 0.003 0.000 0.925 175 T CA 0.028 62.128 62.100 -0.000 0.000 1.156 175 T CB -0.731 68.105 68.868 -0.054 0.000 0.916 175 T HN 0.585 nan 8.240 nan 0.000 0.601 176 H N 1.967 121.018 119.070 -0.033 0.000 2.472 176 H HA 0.399 4.955 4.556 -0.000 0.000 0.335 176 H C 0.460 175.746 175.328 -0.070 0.000 1.136 176 H CA -0.365 55.649 56.048 -0.058 0.000 1.264 176 H CB 1.270 31.024 29.762 -0.013 0.000 1.486 176 H HN 0.429 nan 8.280 nan 0.000 0.517 177 S N 2.108 117.770 115.700 -0.064 0.000 2.626 177 S HA 0.074 4.544 4.470 -0.000 0.000 0.257 177 S C -0.682 174.008 174.600 0.150 0.000 1.288 177 S CA -0.443 57.718 58.200 -0.064 0.000 0.980 177 S CB 0.114 63.145 63.200 -0.281 0.000 0.975 177 S HN 0.533 nan 8.310 nan 0.000 0.577 178 Y N 0.074 120.431 120.300 0.095 0.000 2.310 178 Y HA 0.629 5.179 4.550 -0.000 0.000 0.326 178 Y C 0.489 176.428 175.900 0.064 0.000 1.151 178 Y CA -1.253 56.886 58.100 0.066 0.000 1.195 178 Y CB -0.493 37.985 38.460 0.029 0.000 1.210 178 Y HN 0.578 nan 8.280 nan 0.000 0.483 179 T N -1.221 113.491 114.554 0.262 0.000 2.937 179 T HA 0.499 4.849 4.350 -0.000 0.000 0.283 179 T C 1.198 175.996 174.700 0.163 0.000 1.012 179 T CA -0.476 61.730 62.100 0.177 0.000 0.997 179 T CB 1.246 70.157 68.868 0.071 0.000 1.136 179 T HN 0.909 nan 8.240 nan 0.000 0.551 180 G N -0.543 108.325 108.800 0.114 0.000 2.625 180 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.214 180 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.214 180 G C 0.994 175.934 174.900 0.067 0.000 1.132 180 G CA 0.731 45.882 45.100 0.084 0.000 0.782 180 G HN 0.869 nan 8.290 nan 0.000 0.538 181 D N -0.377 120.066 120.400 0.071 0.000 2.269 181 D HA -0.007 4.633 4.640 -0.000 0.000 0.208 181 D C 1.561 177.947 176.300 0.142 0.000 0.963 181 D CA 0.366 54.427 54.000 0.102 0.000 0.864 181 D CB 0.077 40.933 40.800 0.094 0.000 0.936 181 D HN 0.355 nan 8.370 nan 0.000 0.505 182 Q N 0.022 119.859 119.800 0.062 0.000 2.318 182 Q HA 0.303 4.643 4.340 -0.000 0.000 0.222 182 Q C -0.101 175.901 176.000 0.004 0.000 1.003 182 Q CA -0.572 55.225 55.803 -0.009 0.000 0.936 182 Q CB 0.919 29.638 28.738 -0.033 0.000 1.204 182 Q HN 0.028 nan 8.270 nan 0.000 0.524 183 R N 1.081 121.564 120.500 -0.029 0.000 2.486 183 R HA 0.139 4.479 4.340 -0.000 0.000 0.286 183 R C 0.727 176.980 176.300 -0.078 0.000 0.999 183 R CA -0.395 55.692 56.100 -0.022 0.000 0.993 183 R CB 0.630 30.931 30.300 0.001 0.000 1.084 183 R HN 0.570 nan 8.270 nan 0.000 0.487 184 L N 1.814 122.993 121.223 -0.073 0.000 2.072 184 L HA 0.125 4.465 4.340 -0.000 0.000 0.205 184 L C 0.178 176.998 176.870 -0.083 0.000 1.079 184 L CA 1.830 56.608 54.840 -0.104 0.000 0.752 184 L CB 0.153 42.167 42.059 -0.074 0.000 0.906 184 L HN 0.416 nan 8.230 nan 0.000 0.436 185 L N -0.120 121.071 121.223 -0.052 0.000 2.455 185 L HA 0.305 4.645 4.340 -0.000 0.000 0.264 185 L C -0.982 175.871 176.870 -0.027 0.000 0.968 185 L CA -1.222 53.595 54.840 -0.040 0.000 0.827 185 L CB 1.670 43.712 42.059 -0.029 0.000 1.317 185 L HN -0.180 nan 8.230 nan 0.000 0.407 186 D N 3.095 123.479 120.400 -0.026 0.000 3.659 186 D HA 0.155 4.795 4.640 -0.000 0.000 0.218 186 D C -0.032 176.265 176.300 -0.005 0.000 1.220 186 D CA 0.882 54.872 54.000 -0.017 0.000 0.803 186 D CB 0.330 41.121 40.800 -0.015 0.000 1.180 186 D HN 0.617 nan 8.370 nan 0.000 0.610 187 A N 1.986 124.809 122.820 0.006 0.000 2.566 187 A HA 0.694 5.014 4.320 -0.000 0.000 0.292 187 A C 0.326 177.935 177.584 0.041 0.000 1.112 187 A CA -0.526 51.522 52.037 0.018 0.000 0.707 187 A CB 1.225 20.236 19.000 0.019 0.000 1.302 187 A HN 0.426 nan 8.150 nan 0.000 0.409 191 R N 1.290 121.808 120.500 0.030 0.000 2.112 191 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 191 R C 0.167 176.597 176.300 0.216 0.000 1.137 191 R CA 1.699 57.851 56.100 0.087 0.000 0.944 191 R CB -0.335 29.960 30.300 -0.009 0.000 0.857 191 R HN 0.301 nan 8.270 nan 0.000 0.435 192 D N 0.664 121.345 120.400 0.468 0.000 2.317 192 D HA 0.095 4.735 4.640 -0.000 0.000 0.252 192 D C 1.043 177.361 176.300 0.030 0.000 1.174 192 D CA -0.113 53.975 54.000 0.147 0.000 0.866 192 D CB 1.136 41.948 40.800 0.020 0.000 1.127 192 D HN 0.056 nan 8.370 nan 0.000 0.467 193 L N 3.847 125.077 121.223 0.012 0.000 2.201 193 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 193 L C 2.441 179.277 176.870 -0.057 0.000 1.105 193 L CA 0.603 55.437 54.840 -0.010 0.000 0.775 193 L CB -0.188 41.870 42.059 -0.001 0.000 0.913 193 L HN 0.340 nan 8.230 nan 0.000 0.440 194 R N 0.539 120.993 120.500 -0.078 0.000 2.061 194 R HA -0.072 4.268 4.340 -0.000 0.000 0.230 194 R C 2.073 178.283 176.300 -0.150 0.000 1.140 194 R CA 1.030 57.078 56.100 -0.088 0.000 0.940 194 R CB -0.681 29.576 30.300 -0.071 0.000 0.839 194 R HN 0.355 nan 8.270 nan 0.000 0.429 195 R N 0.969 121.309 120.500 -0.267 0.000 2.397 195 R HA -0.016 4.324 4.340 -0.000 0.000 0.213 195 R C 1.730 177.788 176.300 -0.403 0.000 1.102 195 R CA 0.789 56.643 56.100 -0.410 0.000 1.040 195 R CB -0.214 29.650 30.300 -0.725 0.000 0.844 195 R HN 0.223 nan 8.270 nan 0.000 0.478 196 A N 0.847 123.520 122.820 -0.245 0.000 2.178 196 A HA 0.049 4.369 4.320 -0.000 0.000 0.211 196 A C 0.564 178.113 177.584 -0.060 0.000 1.157 196 A CA 0.082 52.066 52.037 -0.087 0.000 0.780 196 A CB 0.220 19.218 19.000 -0.004 0.000 0.828 196 A HN -0.009 nan 8.150 nan 0.000 0.476 197 R N 0.042 120.497 120.500 -0.075 0.000 2.531 197 R HA 0.490 4.830 4.340 -0.000 0.000 0.273 197 R C 0.300 176.562 176.300 -0.063 0.000 1.070 197 R CA 0.022 56.089 56.100 -0.055 0.000 1.112 197 R CB -0.203 30.069 30.300 -0.047 0.000 1.049 197 R HN 0.198 nan 8.270 nan 0.000 0.508 198 A N 1.794 124.580 122.820 -0.055 0.000 2.550 198 A HA 0.152 4.472 4.320 -0.000 0.000 0.263 198 A C 1.481 179.011 177.584 -0.091 0.000 1.065 198 A CA 0.750 52.744 52.037 -0.072 0.000 0.786 198 A CB -0.293 18.674 19.000 -0.055 0.000 0.985 198 A HN 0.838 nan 8.150 nan 0.000 0.518 199 A N 3.502 126.232 122.820 -0.150 0.000 1.883 199 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 199 A C 2.320 179.809 177.584 -0.159 0.000 1.186 199 A CA 2.225 54.147 52.037 -0.192 0.000 0.624 199 A CB -0.712 18.044 19.000 -0.405 0.000 0.822 199 A HN 1.764 nan 8.150 nan 0.000 0.444 200 A N -0.876 121.815 122.820 -0.215 0.000 2.167 200 A HA 0.274 4.594 4.320 -0.000 0.000 0.214 200 A C 1.839 179.422 177.584 -0.002 0.000 1.151 200 A CA 0.990 52.983 52.037 -0.073 0.000 0.735 200 A CB -0.388 18.556 19.000 -0.093 0.000 0.802 200 A HN 0.484 nan 8.150 nan 0.000 0.467 201 L N -1.429 119.780 121.223 -0.023 0.000 2.554 201 L HA 0.222 4.562 4.340 -0.000 0.000 0.225 201 L C -0.133 176.739 176.870 0.004 0.000 1.104 201 L CA -0.034 54.803 54.840 -0.006 0.000 0.866 201 L CB -0.375 41.674 42.059 -0.017 0.000 1.047 201 L HN 0.283 nan 8.230 nan 0.000 0.468 202 N N -0.529 118.175 118.700 0.007 0.000 2.697 202 N HA 0.509 5.249 4.740 -0.000 0.000 0.272 202 N C -0.989 174.537 175.510 0.026 0.000 1.381 202 N CA -0.666 52.390 53.050 0.011 0.000 0.797 202 N CB 1.917 40.402 38.487 -0.004 0.000 1.523 202 N HN -0.099 nan 8.380 nan 0.000 0.518 203 I N 1.350 121.932 120.570 0.020 0.000 2.307 203 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 203 I C -0.764 175.360 176.117 0.012 0.000 1.054 203 I CA -0.727 60.587 61.300 0.024 0.000 1.218 203 I CB 0.628 38.639 38.000 0.017 0.000 1.398 203 I HN 0.150 nan 8.210 nan 0.000 0.475 204 V N 8.709 128.630 119.914 0.012 0.000 2.353 204 V HA 0.214 4.334 4.120 -0.000 0.000 0.264 204 V C -2.159 173.929 176.094 -0.010 0.000 1.049 204 V CA -1.678 60.618 62.300 -0.008 0.000 0.896 204 V CB 0.376 32.186 31.823 -0.022 0.000 1.025 204 V HN 0.519 nan 8.190 nan 0.000 0.475 205 P HA 0.319 nan 4.420 nan 0.000 0.276 205 P C -0.117 177.169 177.300 -0.023 0.000 1.243 205 P CA 0.423 63.515 63.100 -0.012 0.000 0.768 205 P CB 0.881 32.575 31.700 -0.010 0.000 0.856 206 T N 1.655 116.195 114.554 -0.024 0.000 2.812 206 T HA 0.451 4.801 4.350 -0.000 0.000 0.294 206 T C -0.421 174.263 174.700 -0.028 0.000 1.159 206 T CA -0.423 61.656 62.100 -0.034 0.000 1.008 206 T CB 0.805 69.642 68.868 -0.052 0.000 1.289 206 T HN 0.078 nan 8.240 nan 0.000 0.514 207 S N 0.993 116.676 115.700 -0.028 0.000 2.617 207 S HA 0.637 5.107 4.470 -0.000 0.000 0.269 207 S C -0.250 174.330 174.600 -0.032 0.000 1.292 207 S CA -0.435 57.751 58.200 -0.023 0.000 1.010 207 S CB 1.324 64.514 63.200 -0.017 0.000 0.944 207 S HN 0.758 nan 8.310 nan 0.000 0.536 208 T N -0.304 114.234 114.554 -0.027 0.000 2.933 208 T HA 0.566 4.916 4.350 -0.000 0.000 0.305 208 T C 0.807 175.491 174.700 -0.027 0.000 1.092 208 T CA -0.280 61.801 62.100 -0.032 0.000 1.008 208 T CB 1.204 70.059 68.868 -0.022 0.000 1.102 208 T HN 0.580 nan 8.240 nan 0.000 0.469 209 G N 1.438 110.220 108.800 -0.030 0.000 2.719 209 G HA2 0.336 4.296 3.960 -0.000 0.000 0.211 209 G HA3 0.336 4.296 3.960 -0.000 0.000 0.211 209 G C 1.708 176.591 174.900 -0.029 0.000 1.140 209 G CA 0.785 45.869 45.100 -0.027 0.000 0.790 209 G HN 0.997 nan 8.290 nan 0.000 0.529 210 A N 1.660 124.462 122.820 -0.031 0.000 1.915 210 A HA -0.018 4.302 4.320 -0.000 0.000 0.220 210 A C 2.750 180.305 177.584 -0.049 0.000 1.198 210 A CA 2.730 54.743 52.037 -0.040 0.000 0.647 210 A CB -1.007 17.969 19.000 -0.040 0.000 0.825 210 A HN 0.851 nan 8.150 nan 0.000 0.456 211 A N -0.318 122.477 122.820 -0.042 0.000 1.827 211 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 211 A C 2.034 179.595 177.584 -0.038 0.000 1.212 211 A CA 1.983 53.995 52.037 -0.043 0.000 0.624 211 A CB -0.746 18.235 19.000 -0.031 0.000 0.853 211 A HN 0.533 nan 8.150 nan 0.000 0.450 212 K N -0.226 120.157 120.400 -0.028 0.000 2.286 212 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 212 K C 1.865 178.448 176.600 -0.027 0.000 1.045 212 K CA 1.002 57.274 56.287 -0.024 0.000 0.935 212 K CB -0.323 32.166 32.500 -0.019 0.000 0.737 212 K HN 0.484 nan 8.250 nan 0.000 0.460 213 A N 0.692 123.493 122.820 -0.031 0.000 2.208 213 A HA 0.004 4.324 4.320 -0.000 0.000 0.209 213 A C 2.019 179.582 177.584 -0.036 0.000 1.161 213 A CA 0.478 52.496 52.037 -0.032 0.000 0.782 213 A CB -0.014 18.968 19.000 -0.030 0.000 0.816 213 A HN 0.054 nan 8.150 nan 0.000 0.477 214 V N -0.472 119.416 119.914 -0.043 0.000 3.041 214 V HA -0.101 4.019 4.120 -0.000 0.000 0.260 214 V C 2.535 178.609 176.094 -0.033 0.000 1.105 214 V CA 1.360 63.632 62.300 -0.048 0.000 1.125 214 V CB -0.568 31.212 31.823 -0.072 0.000 0.730 214 V HN 0.562 nan 8.190 nan 0.000 0.479 215 A N -0.617 122.186 122.820 -0.028 0.000 2.252 215 A HA 0.161 4.481 4.320 -0.000 0.000 0.207 215 A C 1.884 179.457 177.584 -0.019 0.000 1.194 215 A CA 0.640 52.666 52.037 -0.019 0.000 0.809 215 A CB -0.286 18.704 19.000 -0.016 0.000 0.814 215 A HN 0.519 nan 8.150 nan 0.000 0.482 216 L N -0.945 120.262 121.223 -0.026 0.000 2.316 216 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 216 L C 2.218 179.074 176.870 -0.024 0.000 1.070 216 L CA 1.066 55.884 54.840 -0.037 0.000 0.820 216 L CB -0.284 41.739 42.059 -0.061 0.000 0.992 216 L HN 0.376 nan 8.230 nan 0.000 0.466 217 V N -3.525 116.384 119.914 -0.007 0.000 3.307 217 V HA 0.153 4.273 4.120 -0.000 0.000 0.253 217 V C 1.081 177.193 176.094 0.029 0.000 1.149 217 V CA 0.285 62.602 62.300 0.028 0.000 1.112 217 V CB 0.256 32.102 31.823 0.038 0.000 0.777 217 V HN 0.257 nan 8.190 nan 0.000 0.464 218 L N 0.340 121.569 121.223 0.010 0.000 2.574 218 L HA 0.407 4.747 4.340 -0.000 0.000 0.258 218 L C -2.007 174.866 176.870 0.005 0.000 1.520 218 L CA -1.126 53.721 54.840 0.011 0.000 0.775 218 L CB 1.506 43.568 42.059 0.004 0.000 1.028 218 L HN 0.053 nan 8.230 nan 0.000 0.516 219 P HA -0.217 nan 4.420 nan 0.000 0.220 219 P C 1.315 178.617 177.300 0.004 0.000 1.142 219 P CA 1.283 64.384 63.100 0.002 0.000 0.801 219 P CB 0.152 31.856 31.700 0.006 0.000 0.764 220 N N -0.872 117.833 118.700 0.008 0.000 2.192 220 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 220 N C 0.244 175.759 175.510 0.007 0.000 1.013 220 N CA 0.665 53.721 53.050 0.010 0.000 0.863 220 N CB -0.557 37.939 38.487 0.014 0.000 0.990 220 N HN -0.052 nan 8.380 nan 0.000 0.430 221 L N 2.552 123.777 121.223 0.003 0.000 2.536 221 L HA 0.008 4.348 4.340 -0.000 0.000 0.282 221 L C 0.305 177.174 176.870 -0.002 0.000 1.147 221 L CA 0.449 55.289 54.840 -0.001 0.000 0.936 221 L CB -0.285 41.769 42.059 -0.009 0.000 1.279 221 L HN 0.390 nan 8.230 nan 0.000 0.461 222 K N 1.633 122.034 120.400 0.001 0.000 2.686 222 K HA 0.266 4.585 4.320 -0.000 0.000 0.244 222 K C 0.925 177.524 176.600 -0.002 0.000 1.262 222 K CA 0.267 56.553 56.287 -0.000 0.000 1.199 222 K CB -0.534 31.968 32.500 0.002 0.000 1.428 222 K HN 0.654 nan 8.250 nan 0.000 0.247 223 G N 2.263 111.059 108.800 -0.005 0.000 2.283 223 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.280 223 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.280 223 G C 0.464 175.361 174.900 -0.006 0.000 1.029 223 G CA 0.688 45.783 45.100 -0.007 0.000 0.840 223 G HN 0.679 nan 8.290 nan 0.000 0.505 224 K N -1.138 119.259 120.400 -0.005 0.000 2.365 224 K HA 0.264 4.584 4.320 -0.000 0.000 0.197 224 K C 1.101 177.698 176.600 -0.005 0.000 1.042 224 K CA 0.433 56.718 56.287 -0.002 0.000 0.987 224 K CB 0.324 32.825 32.500 0.002 0.000 0.779 224 K HN 0.456 nan 8.250 nan 0.000 0.484 225 L N 1.372 122.588 121.223 -0.011 0.000 2.329 225 L HA 0.362 4.702 4.340 -0.000 0.000 0.279 225 L C -0.740 176.119 176.870 -0.017 0.000 1.014 225 L CA -1.023 53.808 54.840 -0.016 0.000 0.814 225 L CB 1.419 43.462 42.059 -0.027 0.000 1.257 225 L HN 0.023 nan 8.230 nan 0.000 0.424 226 N N 1.441 120.132 118.700 -0.015 0.000 2.516 226 N HA 0.724 5.464 4.740 -0.000 0.000 0.268 226 N C -1.185 174.317 175.510 -0.012 0.000 1.096 226 N CA -0.248 52.794 53.050 -0.014 0.000 0.954 226 N CB 2.241 40.721 38.487 -0.011 0.000 1.676 226 N HN 0.754 nan 8.380 nan 0.000 0.490 227 G N 0.767 109.559 108.800 -0.013 0.000 2.600 227 G HA2 0.589 4.549 3.960 -0.000 0.000 0.293 227 G HA3 0.589 4.549 3.960 -0.000 0.000 0.293 227 G C -1.357 173.538 174.900 -0.009 0.000 1.408 227 G CA -0.548 44.546 45.100 -0.010 0.000 0.782 227 G HN 0.689 nan 8.290 nan 0.000 0.482 228 I N -2.127 118.440 120.570 -0.005 0.000 3.133 228 I HA 0.958 5.128 4.170 -0.000 0.000 0.311 228 I C -0.210 175.909 176.117 0.002 0.000 1.072 228 I CA -1.808 59.489 61.300 -0.005 0.000 1.015 228 I CB 1.328 39.325 38.000 -0.005 0.000 1.233 228 I HN 1.075 nan 8.210 nan 0.000 0.473 229 A N 3.233 126.053 122.820 0.000 0.000 2.401 229 A HA 0.829 5.149 4.320 -0.000 0.000 0.310 229 A C -1.183 176.410 177.584 0.015 0.000 1.075 229 A CA -0.659 51.387 52.037 0.015 0.000 0.746 229 A CB 1.508 20.506 19.000 -0.004 0.000 1.277 229 A HN 0.722 nan 8.150 nan 0.000 0.425 230 L N 3.066 124.310 121.223 0.035 0.000 2.388 230 L HA 0.382 4.722 4.340 -0.000 0.000 0.267 230 L C -0.343 176.560 176.870 0.056 0.000 0.995 230 L CA -0.849 54.010 54.840 0.030 0.000 0.864 230 L CB 1.261 43.331 42.059 0.020 0.000 1.216 230 L HN 0.617 nan 8.230 nan 0.000 0.430 231 R N 2.922 123.456 120.500 0.055 0.000 2.288 231 R HA 0.259 4.599 4.340 -0.000 0.000 0.330 231 R C -0.156 176.203 176.300 0.099 0.000 1.069 231 R CA -0.231 55.927 56.100 0.096 0.000 0.941 231 R CB 0.640 30.991 30.300 0.086 0.000 0.998 231 R HN 0.426 nan 8.270 nan 0.000 0.452 232 V N 0.972 120.943 119.914 0.095 0.000 2.837 232 V HA 0.487 4.607 4.120 -0.000 0.000 0.310 232 V C -2.152 174.035 176.094 0.154 0.000 1.059 232 V CA -2.769 59.584 62.300 0.089 0.000 1.004 232 V CB 1.645 33.495 31.823 0.045 0.000 1.045 232 V HN 0.426 nan 8.190 nan 0.000 0.465 233 P HA 0.190 nan 4.420 nan 0.000 0.238 233 P C -0.281 177.133 177.300 0.189 0.000 1.729 233 P CA 0.485 63.764 63.100 0.298 0.000 1.055 233 P CB -0.762 31.046 31.700 0.181 0.000 1.980 234 T N -2.103 112.417 114.554 -0.057 0.000 2.937 234 T HA 0.343 4.693 4.350 -0.000 0.000 0.297 234 T C -2.057 172.248 174.700 -0.658 0.000 0.991 234 T CA -2.595 59.380 62.100 -0.208 0.000 0.990 234 T CB 2.155 70.948 68.868 -0.125 0.000 0.991 234 T HN -0.132 nan 8.240 nan 0.000 0.440 235 P HA -0.124 nan 4.420 nan 0.000 0.219 235 P C 0.257 177.328 177.300 -0.382 0.000 1.144 235 P CA 1.148 63.948 63.100 -0.500 0.000 0.806 235 P CB 0.075 31.718 31.700 -0.096 0.000 0.771 236 N N -2.826 115.696 118.700 -0.296 0.000 3.348 236 N HA 0.236 4.976 4.740 -0.000 0.000 0.233 236 N C -1.901 173.498 175.510 -0.186 0.000 1.440 236 N CA -0.240 52.688 53.050 -0.204 0.000 0.887 236 N CB 0.733 39.158 38.487 -0.104 0.000 1.410 236 N HN -0.264 nan 8.380 nan 0.000 0.502 237 V N -0.105 119.686 119.914 -0.203 0.000 3.456 237 V HA -0.094 4.026 4.120 -0.000 0.000 0.495 237 V C -0.453 175.417 176.094 -0.373 0.000 0.682 237 V CA 0.685 62.850 62.300 -0.225 0.000 2.042 237 V CB -1.594 30.197 31.823 -0.054 0.000 2.479 237 V HN 0.789 nan 8.190 nan 0.000 0.506 238 S N 2.102 117.383 115.700 -0.699 0.000 2.810 238 S HA 0.946 5.416 4.470 -0.000 0.000 0.315 238 S C -0.429 173.840 174.600 -0.552 0.000 1.138 238 S CA -0.201 57.539 58.200 -0.766 0.000 0.889 238 S CB 2.495 64.923 63.200 -1.287 0.000 1.236 238 S HN 1.939 nan 8.310 nan 0.000 0.548 239 V N 1.545 121.316 119.914 -0.238 0.000 2.817 239 V HA 0.693 4.813 4.120 -0.000 0.000 0.303 239 V C -1.494 174.608 176.094 0.013 0.000 1.151 239 V CA -0.669 61.543 62.300 -0.147 0.000 0.929 239 V CB 1.649 33.008 31.823 -0.773 0.000 1.030 239 V HN 0.872 nan 8.190 nan 0.000 0.427 240 V N 2.933 122.882 119.914 0.058 0.000 2.370 240 V HA 0.705 4.825 4.120 -0.000 0.000 0.283 240 V C -0.377 175.703 176.094 -0.024 0.000 1.023 240 V CA -0.161 62.153 62.300 0.023 0.000 0.857 240 V CB 1.437 33.256 31.823 -0.005 0.000 0.985 240 V HN 0.996 nan 8.190 nan 0.000 0.443 241 D N 4.909 125.289 120.400 -0.034 0.000 2.479 241 D HA 0.360 5.000 4.640 -0.000 0.000 0.218 241 D C -0.471 175.839 176.300 0.017 0.000 1.131 241 D CA -0.245 53.734 54.000 -0.036 0.000 0.916 241 D CB 1.030 41.795 40.800 -0.058 0.000 1.022 241 D HN 0.742 nan 8.370 nan 0.000 0.515 242 L N 4.056 125.328 121.223 0.081 0.000 2.326 242 L HA 0.532 4.872 4.340 -0.000 0.000 0.278 242 L C -1.104 175.811 176.870 0.075 0.000 1.092 242 L CA -0.259 54.645 54.840 0.106 0.000 0.810 242 L CB 1.474 43.681 42.059 0.247 0.000 1.153 242 L HN 0.233 nan 8.230 nan 0.000 0.439 243 V N 6.285 126.227 119.914 0.047 0.000 2.445 243 V HA 0.474 4.594 4.120 -0.000 0.000 0.283 243 V C -0.548 175.559 176.094 0.023 0.000 1.014 243 V CA -0.362 61.954 62.300 0.027 0.000 0.852 243 V CB 1.565 33.393 31.823 0.009 0.000 1.021 243 V HN 0.712 nan 8.190 nan 0.000 0.435 244 V N 2.094 122.023 119.914 0.024 0.000 3.001 244 V HA 0.737 4.857 4.120 -0.000 0.000 0.314 244 V C -0.663 175.428 176.094 -0.005 0.000 1.099 244 V CA -0.720 61.589 62.300 0.016 0.000 0.989 244 V CB 2.066 33.909 31.823 0.034 0.000 1.040 244 V HN 0.825 nan 8.190 nan 0.000 0.434 245 Q N 1.633 121.431 119.800 -0.003 0.000 2.293 245 Q HA 0.709 5.049 4.340 -0.000 0.000 0.261 245 Q C -0.832 175.165 176.000 -0.004 0.000 0.960 245 Q CA -0.649 55.147 55.803 -0.011 0.000 0.882 245 Q CB 2.078 30.814 28.738 -0.004 0.000 1.275 245 Q HN 1.173 nan 8.270 nan 0.000 0.445 246 V N 0.638 120.542 119.914 -0.017 0.000 3.096 246 V HA 0.589 4.709 4.120 -0.000 0.000 0.319 246 V C 0.313 176.427 176.094 0.033 0.000 1.103 246 V CA -0.164 62.145 62.300 0.014 0.000 1.016 246 V CB 1.672 33.493 31.823 -0.003 0.000 1.090 246 V HN 0.864 nan 8.190 nan 0.000 0.449 247 S N -0.760 114.978 115.700 0.063 0.000 2.582 247 S HA 0.392 4.862 4.470 -0.000 0.000 0.234 247 S C 0.215 174.867 174.600 0.086 0.000 0.961 247 S CA -0.222 58.013 58.200 0.059 0.000 0.953 247 S CB -0.454 62.775 63.200 0.049 0.000 0.800 247 S HN 0.815 nan 8.310 nan 0.000 0.471 248 K N 2.419 122.898 120.400 0.131 0.000 2.626 248 K HA 0.348 4.668 4.320 -0.000 0.000 0.223 248 K C -0.790 175.929 176.600 0.198 0.000 0.992 248 K CA -0.293 56.119 56.287 0.209 0.000 1.024 248 K CB 0.551 33.275 32.500 0.374 0.000 1.225 248 K HN 0.106 nan 8.250 nan 0.000 0.498 249 K N 1.504 121.980 120.400 0.126 0.000 2.586 249 K HA -0.013 4.307 4.320 -0.000 0.000 0.280 249 K C 0.222 176.913 176.600 0.151 0.000 0.972 249 K CA 0.881 57.227 56.287 0.100 0.000 1.040 249 K CB 0.516 33.074 32.500 0.096 0.000 0.870 249 K HN 0.669 nan 8.250 nan 0.000 0.497 250 T N 1.119 115.728 114.554 0.092 0.000 2.647 250 T HA 0.645 4.995 4.350 -0.000 0.000 0.302 250 T C -1.988 172.862 174.700 0.249 0.000 1.389 250 T CA -0.778 61.398 62.100 0.126 0.000 1.037 250 T CB 0.527 69.218 68.868 -0.294 0.000 1.755 250 T HN 0.470 nan 8.240 nan 0.000 0.467 251 F N -1.219 118.694 119.950 -0.062 0.000 2.741 251 F HA 0.855 5.382 4.527 -0.000 0.000 0.313 251 F C 1.011 176.781 175.800 -0.050 0.000 1.153 251 F CA -0.698 57.274 58.000 -0.046 0.000 0.931 251 F CB 0.154 39.150 39.000 -0.008 0.000 1.335 251 F HN 0.668 nan 8.300 nan 0.000 0.460 252 A N 0.385 123.248 122.820 0.071 0.000 1.870 252 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 252 A C 1.866 179.399 177.584 -0.085 0.000 1.224 252 A CA 2.734 54.767 52.037 -0.006 0.000 0.650 252 A CB -1.059 17.983 19.000 0.070 0.000 0.836 252 A HN 0.884 nan 8.150 nan 0.000 0.454 253 E N -0.720 119.484 120.200 0.007 0.000 2.049 253 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 253 E C 1.963 178.395 176.600 -0.279 0.000 1.007 253 E CA 1.522 57.906 56.400 -0.027 0.000 0.809 253 E CB -0.418 29.429 29.700 0.245 0.000 0.749 253 E HN 0.804 nan 8.360 nan 0.000 0.450 254 E N -0.023 119.640 120.200 -0.896 0.000 2.273 254 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 254 E C 1.628 178.096 176.600 -0.220 0.000 1.002 254 E CA 1.012 57.016 56.400 -0.660 0.000 0.828 254 E CB 0.174 29.216 29.700 -1.097 0.000 0.747 254 E HN 0.090 nan 8.360 nan 0.000 0.491 255 V N 0.766 120.515 119.914 -0.275 0.000 2.331 255 V HA -0.166 3.954 4.120 -0.000 0.000 0.242 255 V C 1.674 177.604 176.094 -0.273 0.000 1.034 255 V CA 1.710 63.880 62.300 -0.216 0.000 1.027 255 V CB -0.521 31.117 31.823 -0.307 0.000 0.667 255 V HN 0.305 nan 8.190 nan 0.000 0.457 256 N N 0.095 118.746 118.700 -0.083 0.000 2.635 256 N HA -0.067 4.673 4.740 -0.000 0.000 0.191 256 N C 1.544 177.085 175.510 0.052 0.000 1.155 256 N CA 0.714 53.830 53.050 0.109 0.000 0.927 256 N CB 0.014 38.565 38.487 0.107 0.000 0.976 256 N HN 0.531 nan 8.380 nan 0.000 0.448 257 A N 1.131 123.913 122.820 -0.063 0.000 1.859 257 A HA 0.206 4.526 4.320 -0.000 0.000 0.212 257 A C 2.295 179.841 177.584 -0.064 0.000 1.238 257 A CA 0.908 52.918 52.037 -0.044 0.000 0.613 257 A CB -0.839 18.118 19.000 -0.072 0.000 0.904 257 A HN 0.245 nan 8.150 nan 0.000 0.457 258 A N -1.090 121.628 122.820 -0.172 0.000 2.093 258 A HA -0.066 4.254 4.320 -0.000 0.000 0.222 258 A C 1.787 179.319 177.584 -0.086 0.000 1.162 258 A CA 1.766 53.690 52.037 -0.189 0.000 0.655 258 A CB -0.737 18.090 19.000 -0.288 0.000 0.805 258 A HN 0.438 nan 8.150 nan 0.000 0.461 259 F N -0.674 119.295 119.950 0.033 0.000 2.092 259 F HA 0.062 4.589 4.527 -0.000 0.000 0.286 259 F C 2.423 178.240 175.800 0.028 0.000 1.116 259 F CA 1.046 59.064 58.000 0.030 0.000 1.185 259 F CB -1.076 37.921 39.000 -0.005 0.000 1.034 259 F HN 0.053 nan 8.300 nan 0.000 0.479 260 R N 0.331 120.970 120.500 0.232 0.000 2.185 260 R HA -0.238 4.102 4.340 -0.000 0.000 0.247 260 R C 1.688 178.048 176.300 0.099 0.000 1.159 260 R CA 1.791 57.967 56.100 0.127 0.000 0.988 260 R CB -0.803 29.550 30.300 0.088 0.000 0.871 260 R HN 0.356 nan 8.270 nan 0.000 0.458 261 D N 0.083 120.536 120.400 0.088 0.000 2.077 261 D HA -0.091 4.549 4.640 -0.000 0.000 0.193 261 D C 1.331 177.676 176.300 0.075 0.000 0.989 261 D CA 1.486 55.520 54.000 0.057 0.000 0.831 261 D CB 0.022 40.833 40.800 0.020 0.000 0.979 261 D HN -0.047 nan 8.370 nan 0.000 0.449 262 S N -0.736 115.026 115.700 0.103 0.000 2.607 262 S HA 0.163 4.633 4.470 -0.000 0.000 0.224 262 S C 1.506 176.188 174.600 0.138 0.000 0.969 262 S CA 0.461 58.731 58.200 0.116 0.000 0.927 262 S CB 0.207 63.491 63.200 0.141 0.000 0.772 262 S HN 0.423 nan 8.310 nan 0.000 0.533 263 A N 1.172 124.075 122.820 0.139 0.000 2.095 263 A HA 0.167 4.487 4.320 -0.000 0.000 0.212 263 A C 1.669 179.325 177.584 0.120 0.000 1.162 263 A CA 0.283 52.403 52.037 0.138 0.000 0.753 263 A CB 0.040 19.110 19.000 0.117 0.000 0.840 263 A HN 0.447 nan 8.150 nan 0.000 0.468 264 E N -0.757 119.500 120.200 0.094 0.000 2.476 264 E HA 0.091 4.441 4.350 -0.000 0.000 0.199 264 E C 0.921 177.562 176.600 0.068 0.000 1.021 264 E CA 0.232 56.679 56.400 0.078 0.000 0.907 264 E CB 0.439 30.174 29.700 0.060 0.000 0.974 264 E HN 0.524 nan 8.360 nan 0.000 0.489 265 K N 0.318 120.761 120.400 0.071 0.000 3.248 265 K HA 0.181 4.501 4.320 -0.000 0.000 0.255 265 K C 1.443 178.080 176.600 0.062 0.000 1.395 265 K CA -0.420 55.901 56.287 0.057 0.000 1.139 265 K CB 0.232 32.760 32.500 0.045 0.000 2.091 265 K HN -0.161 nan 8.250 nan 0.000 0.408 266 E N 1.675 121.913 120.200 0.063 0.000 2.002 266 E HA -0.164 4.186 4.350 -0.000 0.000 0.213 266 E C 0.784 177.431 176.600 0.077 0.000 1.024 266 E CA 1.222 57.660 56.400 0.064 0.000 0.876 266 E CB -0.222 29.518 29.700 0.068 0.000 0.799 266 E HN 0.153 nan 8.360 nan 0.000 0.497 267 L N 2.127 123.412 121.223 0.103 0.000 2.533 267 L HA 0.069 4.409 4.340 -0.000 0.000 0.239 267 L C 0.422 177.378 176.870 0.144 0.000 1.376 267 L CA -0.123 54.790 54.840 0.120 0.000 1.240 267 L CB -0.416 41.732 42.059 0.149 0.000 1.487 267 L HN 0.074 nan 8.230 nan 0.000 0.419 268 K N 0.659 121.130 120.400 0.117 0.000 2.249 268 K HA 0.359 4.679 4.320 -0.000 0.000 0.280 268 K C 1.111 177.785 176.600 0.124 0.000 1.033 268 K CA 0.461 56.833 56.287 0.142 0.000 0.946 268 K CB 0.974 33.534 32.500 0.100 0.000 1.005 268 K HN 0.362 nan 8.250 nan 0.000 0.469 269 G N 3.696 112.622 108.800 0.211 0.000 2.155 269 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.257 269 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.257 269 G C 0.279 175.098 174.900 -0.135 0.000 0.983 269 G CA 0.412 45.427 45.100 -0.141 0.000 0.676 269 G HN 0.540 nan 8.290 nan 0.000 0.528 270 I N -1.744 118.960 120.570 0.224 0.000 3.620 270 I HA 0.311 4.481 4.170 -0.000 0.000 0.255 270 I C 0.954 177.275 176.117 0.340 0.000 1.124 270 I CA 0.283 61.711 61.300 0.213 0.000 1.526 270 I CB -0.715 37.360 38.000 0.126 0.000 1.681 270 I HN 0.164 nan 8.210 nan 0.000 0.420 271 L N 2.986 124.376 121.223 0.278 0.000 2.783 271 L HA 0.352 4.692 4.340 -0.000 0.000 0.235 271 L C -0.019 176.938 176.870 0.145 0.000 1.260 271 L CA -0.170 54.795 54.840 0.208 0.000 1.184 271 L CB -0.983 41.192 42.059 0.194 0.000 1.472 271 L HN 0.124 nan 8.230 nan 0.000 0.426 272 D N 0.513 120.984 120.400 0.119 0.000 2.349 272 D HA 0.234 4.874 4.640 -0.000 0.000 0.239 272 D C -0.646 175.582 176.300 -0.121 0.000 1.315 272 D CA 0.245 54.160 54.000 -0.142 0.000 0.937 272 D CB 0.984 41.279 40.800 -0.841 0.000 1.133 272 D HN 0.105 nan 8.370 nan 0.000 0.489 273 V N 1.425 121.261 119.914 -0.129 0.000 2.555 273 V HA 0.146 4.266 4.120 -0.000 0.000 0.283 273 V C -0.387 175.674 176.094 -0.054 0.000 1.020 273 V CA -1.085 61.169 62.300 -0.075 0.000 0.883 273 V CB 0.987 32.800 31.823 -0.017 0.000 1.030 273 V HN 0.833 nan 8.190 nan 0.000 0.448 274 C N 3.753 123.042 119.300 -0.018 0.000 2.527 274 C HA 0.373 4.833 4.460 -0.000 0.000 0.396 274 C C 1.375 176.380 174.990 0.025 0.000 1.289 274 C CA 0.179 59.191 59.018 -0.009 0.000 2.047 274 C CB 0.352 28.110 27.740 0.030 0.000 2.568 274 C HN 0.946 nan 8.230 nan 0.000 0.573 275 D N 1.021 121.421 120.400 -0.001 0.000 2.394 275 D HA 0.047 4.687 4.640 -0.000 0.000 0.226 275 D C 0.559 176.868 176.300 0.015 0.000 0.990 275 D CA 0.412 54.422 54.000 0.016 0.000 0.902 275 D CB 0.049 40.852 40.800 0.006 0.000 1.038 275 D HN 0.697 nan 8.370 nan 0.000 0.499 276 E N 2.033 122.222 120.200 -0.018 0.000 2.459 276 E HA -0.000 4.350 4.350 -0.000 0.000 0.264 276 E C -2.049 174.550 176.600 -0.002 0.000 1.055 276 E CA -0.673 55.710 56.400 -0.029 0.000 0.957 276 E CB 0.271 29.925 29.700 -0.077 0.000 0.952 276 E HN 0.151 nan 8.360 nan 0.000 0.448 277 P HA 0.197 nan 4.420 nan 0.000 0.241 277 P C -0.332 176.971 177.300 0.005 0.000 1.780 277 P CA 0.121 63.240 63.100 0.032 0.000 1.111 277 P CB -0.013 31.704 31.700 0.028 0.000 1.852 278 L N 2.173 123.393 121.223 -0.005 0.000 2.569 278 L HA 0.615 4.955 4.340 -0.000 0.000 0.247 278 L C 0.797 177.639 176.870 -0.046 0.000 1.135 278 L CA -1.228 53.561 54.840 -0.084 0.000 0.812 278 L CB 1.166 43.065 42.059 -0.266 0.000 1.431 278 L HN 0.033 nan 8.230 nan 0.000 0.499 279 V N -1.970 117.875 119.914 -0.116 0.000 2.658 279 V HA 0.249 4.369 4.120 -0.000 0.000 0.259 279 V C 0.417 176.401 176.094 -0.183 0.000 0.933 279 V CA -0.050 62.180 62.300 -0.117 0.000 0.871 279 V CB 0.222 32.059 31.823 0.023 0.000 1.062 279 V HN 1.019 nan 8.190 nan 0.000 0.479 280 S N 2.188 117.493 115.700 -0.658 0.000 3.459 280 S HA -0.452 4.018 4.470 -0.000 0.000 0.513 280 S C 1.504 176.167 174.600 0.105 0.000 1.143 280 S CA 2.401 60.478 58.200 -0.204 0.000 3.303 280 S CB -1.848 61.449 63.200 0.162 0.000 2.115 280 S HN 1.932 nan 8.310 nan 0.000 0.487 281 V N 3.464 123.385 119.914 0.012 0.000 2.613 281 V HA -0.238 3.882 4.120 -0.000 0.000 0.259 281 V C 2.069 178.124 176.094 -0.063 0.000 1.099 281 V CA 2.934 65.222 62.300 -0.020 0.000 1.115 281 V CB -0.907 30.894 31.823 -0.036 0.000 0.686 281 V HN 0.698 nan 8.190 nan 0.000 0.481 282 D N -0.884 119.442 120.400 -0.122 0.000 2.317 282 D HA -0.030 4.610 4.640 -0.000 0.000 0.211 282 D C 1.523 177.555 176.300 -0.447 0.000 0.966 282 D CA 1.015 54.812 54.000 -0.337 0.000 0.876 282 D CB -0.052 40.419 40.800 -0.548 0.000 0.927 282 D HN 0.640 nan 8.370 nan 0.000 0.519 283 F N 0.674 120.488 119.950 -0.228 0.000 2.765 283 F HA 0.187 4.714 4.527 -0.000 0.000 0.302 283 F C 0.973 176.736 175.800 -0.062 0.000 1.111 283 F CA -0.360 57.559 58.000 -0.135 0.000 1.359 283 F CB 0.104 39.026 39.000 -0.129 0.000 1.097 283 F HN -0.480 nan 8.300 nan 0.000 0.577 284 R N 0.059 120.583 120.500 0.039 0.000 2.483 284 R HA 0.040 4.380 4.340 -0.000 0.000 0.329 284 R C 0.287 176.519 176.300 -0.114 0.000 0.961 284 R CA 0.539 56.623 56.100 -0.028 0.000 1.041 284 R CB -0.123 30.127 30.300 -0.084 0.000 0.930 284 R HN 0.451 nan 8.270 nan 0.000 0.413 285 C N 1.182 120.422 119.300 -0.100 0.000 5.593 285 C HA -0.186 4.274 4.460 -0.000 0.000 0.210 285 C C 0.989 176.103 174.990 0.207 0.000 1.133 285 C CA 0.633 59.437 59.018 -0.357 0.000 1.158 285 C CB -2.045 25.242 27.740 -0.755 0.000 2.048 285 C HN 0.915 nan 8.230 nan 0.000 0.649 286 S N 1.002 116.869 115.700 0.278 0.000 2.575 286 S HA 0.089 4.559 4.470 -0.000 0.000 0.295 286 S C 0.875 175.745 174.600 0.451 0.000 1.267 286 S CA 0.627 59.056 58.200 0.382 0.000 1.074 286 S CB 0.319 63.773 63.200 0.423 0.000 0.829 286 S HN 0.400 nan 8.310 nan 0.000 0.497 287 D N 3.611 124.239 120.400 0.380 0.000 2.340 287 D HA 0.124 4.764 4.640 -0.000 0.000 0.220 287 D C -0.504 175.737 176.300 -0.098 0.000 1.039 287 D CA 0.392 54.449 54.000 0.095 0.000 0.866 287 D CB 0.024 40.768 40.800 -0.093 0.000 0.913 287 D HN 0.461 nan 8.370 nan 0.000 0.523 288 F N 0.543 120.590 119.950 0.162 0.000 2.415 288 F HA 0.203 4.730 4.527 -0.000 0.000 0.348 288 F C 1.864 177.764 175.800 0.166 0.000 1.119 288 F CA -0.715 57.370 58.000 0.141 0.000 1.069 288 F CB 1.539 40.622 39.000 0.138 0.000 1.124 288 F HN -0.297 nan 8.300 nan 0.000 0.472 289 S N 0.826 116.678 115.700 0.253 0.000 2.389 289 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 289 S C 0.976 175.719 174.600 0.239 0.000 1.048 289 S CA 1.964 60.292 58.200 0.214 0.000 1.117 289 S CB -0.255 63.030 63.200 0.141 0.000 1.020 289 S HN 0.731 nan 8.310 nan 0.000 0.430 290 T N 0.639 115.334 114.554 0.235 0.000 2.863 290 T HA 0.518 4.868 4.350 -0.000 0.000 0.285 290 T C -1.287 173.530 174.700 0.195 0.000 1.009 290 T CA -0.569 61.656 62.100 0.209 0.000 0.989 290 T CB 1.762 70.773 68.868 0.239 0.000 1.004 290 T HN 0.032 nan 8.240 nan 0.000 0.455 291 T N 6.351 121.001 114.554 0.159 0.000 3.077 291 T HA 0.350 4.700 4.350 -0.000 0.000 0.359 291 T C 0.324 175.043 174.700 0.032 0.000 1.108 291 T CA -0.630 61.539 62.100 0.116 0.000 1.170 291 T CB -0.107 68.930 68.868 0.282 0.000 1.045 291 T HN 0.565 nan 8.240 nan 0.000 0.505 292 I N 2.002 122.443 120.570 -0.215 0.000 3.245 292 I HA 0.019 4.189 4.170 -0.000 0.000 0.290 292 I C 0.981 177.062 176.117 -0.060 0.000 1.269 292 I CA 0.443 61.527 61.300 -0.361 0.000 1.383 292 I CB 0.229 37.843 38.000 -0.644 0.000 1.337 292 I HN 0.603 nan 8.210 nan 0.000 0.599 293 D N 2.520 122.888 120.400 -0.053 0.000 2.634 293 D HA 0.179 4.819 4.640 -0.000 0.000 0.318 293 D C 0.999 177.333 176.300 0.056 0.000 1.226 293 D CA -0.217 53.850 54.000 0.112 0.000 0.899 293 D CB 0.615 41.535 40.800 0.199 0.000 1.025 293 D HN 0.447 nan 8.370 nan 0.000 0.501 294 S N 0.402 116.129 115.700 0.043 0.000 2.451 294 S HA -0.335 4.135 4.470 -0.000 0.000 0.272 294 S C 1.903 176.535 174.600 0.054 0.000 1.136 294 S CA 2.083 60.314 58.200 0.052 0.000 1.209 294 S CB -0.451 62.781 63.200 0.052 0.000 1.130 294 S HN 0.545 nan 8.310 nan 0.000 0.440 295 S N 0.465 116.203 115.700 0.063 0.000 2.440 295 S HA -0.047 4.423 4.470 -0.000 0.000 0.240 295 S C 1.587 176.218 174.600 0.053 0.000 1.014 295 S CA 1.101 59.336 58.200 0.059 0.000 0.980 295 S CB -0.349 62.892 63.200 0.068 0.000 0.775 295 S HN 0.463 nan 8.310 nan 0.000 0.499 296 L N 0.162 121.414 121.223 0.049 0.000 2.200 296 L HA 0.097 4.437 4.340 -0.000 0.000 0.200 296 L C 0.923 177.800 176.870 0.011 0.000 1.072 296 L CA 0.258 55.114 54.840 0.027 0.000 0.787 296 L CB -1.087 40.979 42.059 0.011 0.000 0.957 296 L HN 0.165 nan 8.230 nan 0.000 0.459 297 T N 2.650 117.208 114.554 0.007 0.000 2.567 297 T HA -0.147 4.203 4.350 -0.000 0.000 0.218 297 T C -0.140 174.565 174.700 0.008 0.000 1.017 297 T CA 1.024 63.128 62.100 0.007 0.000 1.161 297 T CB -0.127 68.762 68.868 0.035 0.000 1.010 297 T HN 0.118 nan 8.240 nan 0.000 0.447 298 M N 2.493 122.090 119.600 -0.005 0.000 2.470 298 M HA 0.596 5.076 4.480 -0.000 0.000 0.285 298 M C -1.284 175.004 176.300 -0.020 0.000 1.213 298 M CA -0.926 54.373 55.300 -0.003 0.000 0.901 298 M CB 2.865 35.464 32.600 -0.001 0.000 1.718 298 M HN 0.308 nan 8.290 nan 0.000 0.469 299 V N 3.234 123.143 119.914 -0.010 0.000 2.777 299 V HA 0.726 4.846 4.120 -0.000 0.000 0.306 299 V C -1.360 174.737 176.094 0.005 0.000 1.112 299 V CA -0.637 61.647 62.300 -0.025 0.000 0.917 299 V CB 2.195 33.986 31.823 -0.053 0.000 1.018 299 V HN 0.956 nan 8.190 nan 0.000 0.426 300 M N 2.223 121.821 119.600 -0.004 0.000 2.325 300 M HA 0.862 5.342 4.480 -0.000 0.000 0.285 300 M C 0.140 176.441 176.300 0.001 0.000 1.119 300 M CA 0.383 55.687 55.300 0.006 0.000 0.959 300 M CB 1.581 34.184 32.600 0.006 0.000 1.737 300 M HN 1.226 nan 8.290 nan 0.000 0.486 301 G N 0.269 109.073 108.800 0.007 0.000 2.179 301 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 301 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 301 G C 0.339 175.243 174.900 0.007 0.000 0.990 301 G CA 0.224 45.327 45.100 0.005 0.000 0.646 301 G HN 1.022 nan 8.290 nan 0.000 0.517 302 D N -0.432 119.975 120.400 0.010 0.000 2.229 302 D HA -0.193 4.447 4.640 -0.000 0.000 0.162 302 D C 1.247 177.539 176.300 -0.013 0.000 1.436 302 D CA 2.233 56.243 54.000 0.017 0.000 1.324 302 D CB -1.442 39.377 40.800 0.031 0.000 1.258 302 D HN 0.703 nan 8.370 nan 0.000 0.477 303 D N 0.093 120.483 120.400 -0.018 0.000 2.431 303 D HA 0.038 4.678 4.640 -0.000 0.000 0.227 303 D C 1.246 177.517 176.300 -0.049 0.000 1.030 303 D CA -0.126 53.856 54.000 -0.031 0.000 0.897 303 D CB 0.002 40.798 40.800 -0.007 0.000 1.058 303 D HN 0.250 nan 8.370 nan 0.000 0.500 304 M N 2.567 122.144 119.600 -0.037 0.000 2.108 304 M HA 0.234 4.714 4.480 -0.000 0.000 0.347 304 M C -1.192 175.076 176.300 -0.054 0.000 1.326 304 M CA -0.212 55.066 55.300 -0.036 0.000 1.126 304 M CB 0.990 33.579 32.600 -0.019 0.000 1.606 304 M HN -0.282 nan 8.290 nan 0.000 0.462 305 V N 5.371 125.243 119.914 -0.070 0.000 2.612 305 V HA 0.490 4.610 4.120 -0.000 0.000 0.301 305 V C -0.259 175.815 176.094 -0.033 0.000 1.046 305 V CA -0.727 61.522 62.300 -0.085 0.000 0.946 305 V CB 1.926 33.661 31.823 -0.148 0.000 1.003 305 V HN 0.715 nan 8.190 nan 0.000 0.459 306 K N 2.607 122.991 120.400 -0.026 0.000 2.545 306 K HA 0.693 5.013 4.320 -0.000 0.000 0.252 306 K C -1.998 174.596 176.600 -0.009 0.000 0.948 306 K CA -0.380 55.902 56.287 -0.007 0.000 0.827 306 K CB 1.962 34.453 32.500 -0.015 0.000 1.128 306 K HN 0.500 nan 8.250 nan 0.000 0.429 307 V N 5.576 125.491 119.914 0.003 0.000 2.531 307 V HA 0.464 4.584 4.120 -0.000 0.000 0.301 307 V C -0.316 175.682 176.094 -0.160 0.000 1.034 307 V CA -1.020 61.231 62.300 -0.082 0.000 0.865 307 V CB 1.607 33.370 31.823 -0.100 0.000 0.995 307 V HN 0.658 nan 8.190 nan 0.000 0.424 308 I N 3.555 123.983 120.570 -0.238 0.000 2.437 308 I HA 0.843 5.013 4.170 -0.000 0.000 0.298 308 I C 0.319 176.196 176.117 -0.399 0.000 0.984 308 I CA -0.448 60.680 61.300 -0.286 0.000 1.214 308 I CB 1.588 39.421 38.000 -0.278 0.000 1.365 308 I HN 0.779 nan 8.210 nan 0.000 0.469 309 A N 5.767 128.358 122.820 -0.382 0.000 2.459 309 A HA 0.654 4.974 4.320 -0.000 0.000 0.296 309 A C -1.683 175.759 177.584 -0.237 0.000 1.039 309 A CA -0.587 51.284 52.037 -0.276 0.000 0.698 309 A CB 0.693 19.657 19.000 -0.061 0.000 1.261 309 A HN 0.614 nan 8.150 nan 0.000 0.405 310 W N 0.711 121.944 121.300 -0.112 0.000 2.332 310 W HA 0.681 5.341 4.660 -0.000 0.000 0.351 310 W C -0.361 176.285 176.519 0.211 0.000 1.195 310 W CA 0.377 57.621 57.345 -0.169 0.000 1.334 310 W CB 0.838 29.722 29.460 -0.960 0.000 1.206 310 W HN 0.753 nan 8.180 nan 0.000 0.637 311 Y N -1.089 119.291 120.300 0.133 0.000 2.273 311 Y HA 0.129 4.679 4.550 -0.000 0.000 0.316 311 Y C -1.129 174.851 175.900 0.133 0.000 1.294 311 Y CA -2.170 56.024 58.100 0.156 0.000 1.198 311 Y CB -0.265 38.268 38.460 0.122 0.000 1.299 311 Y HN 0.440 nan 8.280 nan 0.000 0.413 312 D N 4.957 125.484 120.400 0.211 0.000 2.441 312 D HA -0.036 4.604 4.640 -0.000 0.000 0.243 312 D C 0.764 177.151 176.300 0.144 0.000 1.257 312 D CA 0.458 54.535 54.000 0.129 0.000 1.027 312 D CB 0.414 41.364 40.800 0.250 0.000 1.084 312 D HN 0.823 nan 8.370 nan 0.000 0.514 313 N N 2.500 121.170 118.700 -0.049 0.000 2.586 313 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 313 N C 1.048 176.648 175.510 0.150 0.000 1.085 313 N CA 0.804 53.894 53.050 0.067 0.000 0.921 313 N CB 0.125 38.536 38.487 -0.127 0.000 0.954 313 N HN 0.583 nan 8.380 nan 0.000 0.448 314 E N -0.761 119.533 120.200 0.157 0.000 2.207 314 E HA -0.011 4.339 4.350 -0.000 0.000 0.197 314 E C 1.439 178.201 176.600 0.270 0.000 0.914 314 E CA -0.261 56.255 56.400 0.193 0.000 0.914 314 E CB -0.170 29.611 29.700 0.135 0.000 0.893 314 E HN 0.386 nan 8.360 nan 0.000 0.479 315 W N 0.979 122.329 121.300 0.083 0.000 2.481 315 W HA 0.092 4.752 4.660 -0.000 0.000 0.293 315 W C 1.607 178.180 176.519 0.089 0.000 1.201 315 W CA 1.537 58.920 57.345 0.064 0.000 1.328 315 W CB -0.078 29.402 29.460 0.032 0.000 1.112 315 W HN 0.151 nan 8.180 nan 0.000 0.546 316 G N -0.370 108.601 108.800 0.286 0.000 2.421 316 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.217 316 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.217 316 G C 1.275 176.255 174.900 0.134 0.000 1.143 316 G CA 0.952 46.166 45.100 0.189 0.000 0.784 316 G HN 0.392 nan 8.290 nan 0.000 0.541 317 Y N 2.084 122.438 120.300 0.089 0.000 2.242 317 Y HA -0.010 4.540 4.550 -0.000 0.000 0.291 317 Y C 2.660 178.572 175.900 0.019 0.000 1.137 317 Y CA 1.473 59.618 58.100 0.076 0.000 1.181 317 Y CB -0.011 38.516 38.460 0.113 0.000 0.989 317 Y HN 0.179 nan 8.280 nan 0.000 0.527 318 S N 0.502 116.192 115.700 -0.016 0.000 2.603 318 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 318 S C 1.560 176.012 174.600 -0.247 0.000 0.972 318 S CA 0.570 58.705 58.200 -0.110 0.000 0.935 318 S CB -0.136 63.026 63.200 -0.064 0.000 0.769 318 S HN 0.538 nan 8.310 nan 0.000 0.536 319 Q N 0.661 120.294 119.800 -0.279 0.000 2.226 319 Q HA 0.224 4.564 4.340 -0.000 0.000 0.199 319 Q C 1.859 177.732 176.000 -0.212 0.000 0.945 319 Q CA 0.493 56.120 55.803 -0.295 0.000 0.861 319 Q CB -0.185 28.392 28.738 -0.270 0.000 0.953 319 Q HN 0.272 nan 8.270 nan 0.000 0.490 320 R N 0.609 120.991 120.500 -0.197 0.000 2.189 320 R HA 0.016 4.356 4.340 -0.000 0.000 0.218 320 R C 2.206 178.369 176.300 -0.229 0.000 1.074 320 R CA 0.391 56.383 56.100 -0.179 0.000 0.991 320 R CB -0.694 29.524 30.300 -0.137 0.000 0.883 320 R HN 0.105 nan 8.270 nan 0.000 0.457 321 V N 0.236 119.968 119.914 -0.304 0.000 2.323 321 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 321 V C 2.431 178.493 176.094 -0.054 0.000 1.041 321 V CA 1.382 63.540 62.300 -0.237 0.000 1.025 321 V CB -0.426 31.269 31.823 -0.212 0.000 0.656 321 V HN -0.017 nan 8.190 nan 0.000 0.451 322 V N 0.129 120.040 119.914 -0.004 0.000 2.515 322 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 322 V C 2.206 178.251 176.094 -0.081 0.000 1.058 322 V CA 1.894 64.194 62.300 0.000 0.000 1.064 322 V CB -0.676 31.027 31.823 -0.200 0.000 0.675 322 V HN 0.566 nan 8.190 nan 0.000 0.461 323 D N 0.017 120.348 120.400 -0.116 0.000 2.103 323 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 323 D C 1.984 178.214 176.300 -0.115 0.000 0.978 323 D CA 1.100 55.031 54.000 -0.114 0.000 0.829 323 D CB -0.020 40.712 40.800 -0.113 0.000 0.981 323 D HN 0.382 nan 8.370 nan 0.000 0.464 324 L N 0.818 121.966 121.223 -0.126 0.000 2.291 324 L HA 0.039 4.379 4.340 -0.000 0.000 0.214 324 L C 2.064 178.827 176.870 -0.179 0.000 1.120 324 L CA 0.931 55.676 54.840 -0.158 0.000 0.799 324 L CB -0.260 41.714 42.059 -0.142 0.000 0.925 324 L HN -0.110 nan 8.230 nan 0.000 0.446 325 A N -0.731 122.014 122.820 -0.125 0.000 1.902 325 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 325 A C 1.895 179.403 177.584 -0.126 0.000 1.181 325 A CA 1.870 53.843 52.037 -0.107 0.000 0.623 325 A CB -0.544 18.456 19.000 0.001 0.000 0.818 325 A HN 0.512 nan 8.150 nan 0.000 0.443 326 D N -0.334 119.998 120.400 -0.113 0.000 2.323 326 D HA 0.051 4.691 4.640 -0.000 0.000 0.209 326 D C 1.541 177.783 176.300 -0.097 0.000 0.973 326 D CA 0.487 54.423 54.000 -0.107 0.000 0.874 326 D CB -0.147 40.597 40.800 -0.094 0.000 0.930 326 D HN 0.511 nan 8.370 nan 0.000 0.521 327 I N 0.659 121.151 120.570 -0.131 0.000 3.444 327 I HA -0.107 4.063 4.170 -0.000 0.000 0.287 327 I C 1.665 177.670 176.117 -0.187 0.000 1.302 327 I CA 0.244 61.465 61.300 -0.132 0.000 1.368 327 I CB 0.300 38.192 38.000 -0.179 0.000 1.048 327 I HN -0.155 nan 8.210 nan 0.000 0.487 328 V N 0.428 120.222 119.914 -0.200 0.000 3.471 328 V HA 0.139 4.259 4.120 -0.000 0.000 0.258 328 V C 1.998 178.228 176.094 0.225 0.000 1.192 328 V CA 1.128 63.371 62.300 -0.095 0.000 1.116 328 V CB 0.289 32.036 31.823 -0.127 0.000 0.792 328 V HN 0.439 nan 8.190 nan 0.000 0.459 329 A N -0.519 122.316 122.820 0.026 0.000 2.430 329 A HA 0.225 4.545 4.320 -0.000 0.000 0.243 329 A C 1.265 178.883 177.584 0.057 0.000 1.254 329 A CA 0.123 52.147 52.037 -0.022 0.000 0.914 329 A CB -0.357 18.528 19.000 -0.192 0.000 0.998 329 A HN 0.561 nan 8.150 nan 0.000 0.515 330 N N -0.231 118.525 118.700 0.093 0.000 2.187 330 N HA 0.086 4.826 4.740 -0.000 0.000 0.212 330 N C -0.133 175.454 175.510 0.127 0.000 1.152 330 N CA -0.082 53.014 53.050 0.077 0.000 0.872 330 N CB 0.363 38.870 38.487 0.033 0.000 1.025 330 N HN 0.233 nan 8.380 nan 0.000 0.514 331 N N 0.145 118.978 118.700 0.223 0.000 2.498 331 N HA -0.013 4.727 4.740 -0.000 0.000 0.272 331 N C -1.776 173.871 175.510 0.229 0.000 1.534 331 N CA -0.161 53.015 53.050 0.210 0.000 0.873 331 N CB 0.321 38.987 38.487 0.298 0.000 1.415 331 N HN 0.280 nan 8.380 nan 0.000 0.496 332 W N 4.188 125.463 121.300 -0.041 0.000 2.347 332 W HA 0.295 4.955 4.660 -0.000 0.000 0.321 332 W C 0.074 176.384 176.519 -0.348 0.000 0.971 332 W CA -0.412 56.789 57.345 -0.240 0.000 1.508 332 W CB 0.364 29.764 29.460 -0.099 0.000 1.299 332 W HN 0.013 nan 8.180 nan 0.000 0.399 333 K N 0.000 120.036 120.400 -0.607 0.000 2.780 333 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 333 K CA 0.000 56.068 56.287 -0.365 0.000 0.838 333 K CB 0.000 32.358 32.500 -0.237 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543