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 2zbw_1_A DATA FIRST_RESID 3 DATA SEQUENCE ADHTDVLIVG AGPTGLFAGF YVGXRGLSFR FVDPLPEPGG QLTALYPEKY DATA SEQUENCE IYDVAGFPKV YAKDLVKGLV EQVAPFNPVY SLGERAETLE REGDLFKVTT DATA SEQUENCE SQGNAYTAKA VIIAAGVGAF EPRRIGAPGE REFEGRGVYY AVKSKAEFQG DATA SEQUENCE KRVLIVGGGD SAVDWALNLL DTARRITLIH RRPQFRAHEA SVKELXKAHE DATA SEQUENCE EGRLEVLTPY ELRRVEGDER VRWAVVFHNQ TQEELALEVD AVLILAGYIT DATA SEQUENCE KLGPLANWGL ALEKNKIKVD TTXATSIPGV YACGDIVTYP GKLPLIVLGF DATA SEQUENCE GEAAIAANHA AAYANPALKV NPGHSSEKAA PGT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.603 177.584 0.032 0.000 1.274 3 A CA 0.000 52.050 52.037 0.021 0.000 0.836 3 A CB 0.000 19.023 19.000 0.038 0.000 0.831 4 D N -0.886 119.569 120.400 0.091 0.000 2.354 4 D HA 0.046 4.686 4.640 0.000 0.000 0.209 4 D C 0.243 176.645 176.300 0.170 0.000 1.015 4 D CA 0.763 54.858 54.000 0.158 0.000 0.867 4 D CB 0.113 41.018 40.800 0.174 0.000 0.933 4 D HN 0.575 nan 8.370 nan 0.000 0.520 5 H N -0.349 118.736 119.070 0.025 0.000 2.573 5 H HA 0.500 5.056 4.556 0.000 0.000 0.351 5 H C -0.765 174.547 175.328 -0.026 0.000 1.163 5 H CA -0.123 55.935 56.048 0.017 0.000 1.205 5 H CB 1.707 31.482 29.762 0.021 0.000 1.605 5 H HN -0.103 nan 8.280 nan 0.000 0.525 6 T N 0.876 114.991 114.554 -0.732 0.000 2.853 6 T HA 0.168 4.518 4.350 0.000 0.000 0.311 6 T C 0.125 174.470 174.700 -0.592 0.000 1.307 6 T CA -0.896 60.911 62.100 -0.489 0.000 1.019 6 T CB 1.456 70.139 68.868 -0.309 0.000 1.264 6 T HN 0.555 nan 8.240 nan 0.000 0.497 7 D N 0.033 120.280 120.400 -0.255 0.000 2.117 7 D HA -0.010 4.630 4.640 0.000 0.000 0.197 7 D C 0.791 177.062 176.300 -0.048 0.000 0.987 7 D CA 1.423 55.365 54.000 -0.098 0.000 0.829 7 D CB 0.325 41.119 40.800 -0.010 0.000 0.961 7 D HN 0.377 nan 8.370 nan 0.000 0.460 8 V N 0.521 120.403 119.914 -0.053 0.000 2.841 8 V HA 0.444 4.564 4.120 0.000 0.000 0.310 8 V C -1.500 174.567 176.094 -0.045 0.000 1.090 8 V CA -0.883 61.408 62.300 -0.015 0.000 0.930 8 V CB 2.489 34.308 31.823 -0.006 0.000 1.014 8 V HN -0.036 nan 8.190 nan 0.000 0.425 9 L N 6.810 128.012 121.223 -0.035 0.000 2.313 9 L HA 0.680 5.020 4.340 0.000 0.000 0.283 9 L C -0.963 175.905 176.870 -0.004 0.000 1.013 9 L CA -0.437 54.380 54.840 -0.039 0.000 0.816 9 L CB 1.423 43.473 42.059 -0.014 0.000 1.236 9 L HN 0.659 nan 8.230 nan 0.000 0.419 10 I N 5.616 126.201 120.570 0.024 0.000 2.362 10 I HA 0.254 4.424 4.170 0.000 0.000 0.289 10 I C -0.440 175.806 176.117 0.216 0.000 0.994 10 I CA -0.827 60.549 61.300 0.126 0.000 1.158 10 I CB 1.833 39.946 38.000 0.187 0.000 1.315 10 I HN 0.249 nan 8.210 nan 0.000 0.451 11 V N 6.143 126.180 119.914 0.205 0.000 2.356 11 V HA 0.625 4.745 4.120 0.000 0.000 0.258 11 V C 0.618 176.862 176.094 0.249 0.000 1.065 11 V CA -0.120 62.326 62.300 0.244 0.000 0.935 11 V CB 0.058 32.053 31.823 0.287 0.000 1.061 11 V HN 1.071 nan 8.190 nan 0.000 0.484 12 G N 4.196 113.154 108.800 0.264 0.000 3.226 12 G HA2 0.285 4.245 3.960 0.000 0.000 0.685 12 G HA3 0.285 4.245 3.960 0.000 0.000 0.685 12 G C -0.175 174.862 174.900 0.229 0.000 1.207 12 G CA -0.321 44.913 45.100 0.222 0.000 0.877 12 G HN 1.319 nan 8.290 nan 0.000 0.585 13 A N 1.557 124.461 122.820 0.140 0.000 2.708 13 A HA 0.765 5.085 4.320 0.000 0.000 0.293 13 A C 1.429 179.004 177.584 -0.016 0.000 1.303 13 A CA 1.132 53.154 52.037 -0.024 0.000 0.949 13 A CB -0.212 18.754 19.000 -0.057 0.000 1.121 13 A HN 2.134 nan 8.150 nan 0.000 0.542 14 G N 0.336 109.175 108.800 0.065 0.000 2.588 14 G HA2 0.388 4.348 3.960 0.000 0.000 0.278 14 G HA3 0.388 4.348 3.960 0.000 0.000 0.278 14 G C -0.656 174.295 174.900 0.086 0.000 1.307 14 G CA -0.611 44.528 45.100 0.066 0.000 1.016 14 G HN 0.135 nan 8.290 nan 0.000 0.503 15 P HA -0.204 nan 4.420 nan 0.000 0.216 15 P C 1.964 179.470 177.300 0.343 0.000 1.153 15 P CA 2.750 65.969 63.100 0.198 0.000 0.858 15 P CB -0.207 31.532 31.700 0.066 0.000 0.789 16 T N -3.201 111.479 114.554 0.210 0.000 2.857 16 T HA 0.003 4.353 4.350 0.000 0.000 0.266 16 T C 2.286 177.190 174.700 0.340 0.000 1.048 16 T CA 1.452 63.734 62.100 0.302 0.000 1.139 16 T CB -1.596 67.373 68.868 0.169 0.000 0.874 16 T HN 0.106 nan 8.240 nan 0.000 0.455 17 G N 1.705 110.663 108.800 0.263 0.000 2.418 17 G HA2 -0.039 3.921 3.960 0.000 0.000 0.217 17 G HA3 -0.039 3.921 3.960 0.000 0.000 0.217 17 G C 1.569 176.703 174.900 0.390 0.000 1.158 17 G CA 0.794 46.078 45.100 0.307 0.000 0.771 17 G HN 0.522 nan 8.290 nan 0.000 0.545 18 L N -0.976 120.386 121.223 0.232 0.000 2.046 18 L HA -0.020 4.320 4.340 0.000 0.000 0.208 18 L C 2.574 179.681 176.870 0.396 0.000 1.077 18 L CA 1.024 55.985 54.840 0.202 0.000 0.747 18 L CB -0.398 41.731 42.059 0.116 0.000 0.896 18 L HN 0.209 nan 8.230 nan 0.000 0.432 19 F N 0.528 120.649 119.950 0.285 0.000 2.206 19 F HA -0.109 4.418 4.527 0.000 0.000 0.298 19 F C 2.405 178.405 175.800 0.334 0.000 1.090 19 F CA 0.872 59.042 58.000 0.284 0.000 1.323 19 F CB -0.263 38.891 39.000 0.255 0.000 1.028 19 F HN -0.018 nan 8.300 nan 0.000 0.492 20 A N 0.079 123.076 122.820 0.295 0.000 1.902 20 A HA -0.048 4.272 4.320 0.000 0.000 0.217 20 A C 2.521 180.041 177.584 -0.106 0.000 1.181 20 A CA 1.645 53.753 52.037 0.118 0.000 0.623 20 A CB -1.729 17.372 19.000 0.168 0.000 0.818 20 A HN 0.458 nan 8.150 nan 0.000 0.443 21 G N -0.917 107.864 108.800 -0.032 0.000 2.418 21 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 21 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 21 G C 1.456 175.840 174.900 -0.861 0.000 1.158 21 G CA 1.186 45.923 45.100 -0.606 0.000 0.771 21 G HN 0.561 nan 8.290 nan 0.000 0.545 22 F N 0.401 120.121 119.950 -0.384 0.000 2.065 22 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 22 F C 2.370 177.788 175.800 -0.637 0.000 1.112 22 F CA 1.637 59.424 58.000 -0.355 0.000 1.212 22 F CB -0.503 38.306 39.000 -0.319 0.000 0.975 22 F HN 0.189 nan 8.300 nan 0.000 0.476 23 Y N -0.156 119.618 120.300 -0.876 0.000 2.242 23 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 23 Y C 2.444 177.878 175.900 -0.777 0.000 1.137 23 Y CA 1.502 59.048 58.100 -0.923 0.000 1.181 23 Y CB -0.264 37.870 38.460 -0.543 0.000 0.989 23 Y HN -0.037 nan 8.280 nan 0.000 0.527 24 V N -0.311 119.279 119.914 -0.539 0.000 2.343 24 V HA -0.231 3.889 4.120 0.000 0.000 0.247 24 V C 1.767 177.522 176.094 -0.565 0.000 1.051 24 V CA 1.266 63.279 62.300 -0.478 0.000 1.036 24 V CB -1.442 30.080 31.823 -0.502 0.000 0.654 24 V HN 0.447 nan 8.190 nan 0.000 0.451 28 G N 1.724 110.399 108.800 -0.207 0.000 2.176 28 G HA2 -0.287 3.673 3.960 0.000 0.000 0.252 28 G HA3 -0.287 3.673 3.960 0.000 0.000 0.252 28 G C -0.024 174.843 174.900 -0.056 0.000 1.024 28 G CA 0.700 45.743 45.100 -0.094 0.000 0.755 28 G HN 0.135 nan 8.290 nan 0.000 0.507 29 L N 0.530 121.711 121.223 -0.070 0.000 2.322 29 L HA 0.730 5.070 4.340 0.000 0.000 0.269 29 L C 1.028 177.943 176.870 0.074 0.000 1.012 29 L CA -0.605 54.228 54.840 -0.012 0.000 0.815 29 L CB 1.982 44.022 42.059 -0.033 0.000 1.295 29 L HN 0.336 nan 8.230 nan 0.000 0.438 30 S N 0.892 116.610 115.700 0.029 0.000 2.610 30 S HA 0.775 5.245 4.470 0.000 0.000 0.273 30 S C -0.697 173.896 174.600 -0.011 0.000 1.274 30 S CA -0.500 57.671 58.200 -0.048 0.000 1.023 30 S CB 1.004 64.131 63.200 -0.122 0.000 0.962 30 S HN 0.460 nan 8.310 nan 0.000 0.523 31 F N -1.232 118.561 119.950 -0.262 0.000 2.678 31 F HA 0.776 5.303 4.527 0.000 0.000 0.308 31 F C -0.879 174.637 175.800 -0.472 0.000 1.118 31 F CA -1.324 56.462 58.000 -0.357 0.000 0.959 31 F CB 1.480 40.240 39.000 -0.401 0.000 1.305 31 F HN 0.833 nan 8.300 nan 0.000 0.443 32 R N 2.059 122.327 120.500 -0.386 0.000 2.621 32 R HA 0.709 5.049 4.340 0.000 0.000 0.292 32 R C -2.291 173.820 176.300 -0.314 0.000 0.969 32 R CA -0.578 55.255 56.100 -0.444 0.000 0.887 32 R CB 1.449 31.522 30.300 -0.378 0.000 1.180 32 R HN 0.641 nan 8.270 nan 0.000 0.450 33 F N 3.176 123.116 119.950 -0.016 0.000 2.408 33 F HA 0.433 4.960 4.527 -0.000 0.000 0.344 33 F C -0.213 175.646 175.800 0.099 0.000 1.112 33 F CA -0.711 57.345 58.000 0.094 0.000 1.096 33 F CB 2.033 41.133 39.000 0.166 0.000 1.129 33 F HN 0.086 nan 8.300 nan 0.000 0.486 34 V N 3.079 123.182 119.914 0.316 0.000 2.409 34 V HA 0.494 4.614 4.120 0.000 0.000 0.291 34 V C -0.964 175.292 176.094 0.270 0.000 1.020 34 V CA -0.518 61.945 62.300 0.271 0.000 0.848 34 V CB 1.635 33.616 31.823 0.264 0.000 0.990 34 V HN 0.697 nan 8.190 nan 0.000 0.430 35 D N 5.869 126.414 120.400 0.241 0.000 2.937 35 D HA 0.319 4.959 4.640 0.000 0.000 0.215 35 D C -2.169 174.237 176.300 0.176 0.000 1.274 35 D CA -1.198 52.924 54.000 0.203 0.000 0.869 35 D CB 3.597 44.508 40.800 0.185 0.000 1.675 35 D HN 0.215 nan 8.370 nan 0.000 0.538 36 P HA -0.055 nan 4.420 nan 0.000 0.220 36 P C 0.953 178.333 177.300 0.134 0.000 1.148 36 P CA 0.381 63.572 63.100 0.151 0.000 0.803 36 P CB 0.677 32.468 31.700 0.153 0.000 0.782 37 L N 2.146 123.436 121.223 0.111 0.000 2.485 37 L HA 0.045 4.385 4.340 0.000 0.000 0.275 37 L C -0.594 176.308 176.870 0.053 0.000 1.207 37 L CA -1.194 53.672 54.840 0.044 0.000 0.855 37 L CB 0.087 42.115 42.059 -0.051 0.000 1.114 37 L HN -0.049 nan 8.230 nan 0.000 0.485 38 P HA -0.025 nan 4.420 nan 0.000 0.233 38 P C -0.165 177.131 177.300 -0.007 0.000 1.167 38 P CA 0.988 64.114 63.100 0.045 0.000 0.770 38 P CB 0.556 32.295 31.700 0.065 0.000 0.837 39 E N 0.295 120.469 120.200 -0.043 0.000 2.343 39 E HA 0.414 4.764 4.350 0.000 0.000 0.270 39 E C -2.624 173.904 176.600 -0.119 0.000 0.895 39 E CA -2.617 53.721 56.400 -0.103 0.000 0.767 39 E CB 1.418 31.059 29.700 -0.097 0.000 1.248 39 E HN 0.064 nan 8.360 nan 0.000 0.440 40 P HA 0.305 nan 4.420 nan 0.000 0.274 40 P C 0.388 177.615 177.300 -0.122 0.000 1.246 40 P CA 0.122 63.141 63.100 -0.136 0.000 0.795 40 P CB 1.003 32.595 31.700 -0.180 0.000 1.006 41 G N -0.904 107.839 108.800 -0.094 0.000 2.551 41 G HA2 0.074 4.034 3.960 0.000 0.000 0.186 41 G HA3 0.074 4.034 3.960 0.000 0.000 0.186 41 G C 0.657 175.500 174.900 -0.095 0.000 1.002 41 G CA 0.467 45.504 45.100 -0.106 0.000 0.723 41 G HN 0.882 nan 8.290 nan 0.000 0.481 42 G N 0.693 109.456 108.800 -0.062 0.000 2.634 42 G HA2 -0.404 3.557 3.960 0.000 0.000 0.309 42 G HA3 -0.404 3.557 3.960 0.000 0.000 0.309 42 G C 1.052 175.933 174.900 -0.032 0.000 1.265 42 G CA 1.587 46.717 45.100 0.050 0.000 0.998 42 G HN 1.059 nan 8.290 nan 0.000 0.551 43 Q N -0.474 119.440 119.800 0.190 0.000 2.181 43 Q HA -0.040 4.300 4.340 0.000 0.000 0.205 43 Q C 2.917 178.881 176.000 -0.058 0.000 0.980 43 Q CA 1.649 57.576 55.803 0.206 0.000 0.862 43 Q CB -0.190 28.752 28.738 0.339 0.000 0.905 43 Q HN 0.466 nan 8.270 nan 0.000 0.429 44 L N -0.400 120.663 121.223 -0.266 0.000 2.056 44 L HA -0.144 4.196 4.340 0.000 0.000 0.207 44 L C 2.321 178.900 176.870 -0.486 0.000 1.078 44 L CA 1.710 56.132 54.840 -0.696 0.000 0.749 44 L CB -0.796 40.960 42.059 -0.506 0.000 0.901 44 L HN 0.118 nan 8.230 nan 0.000 0.433 45 T N -0.870 113.489 114.554 -0.325 0.000 2.809 45 T HA -0.044 4.306 4.350 0.000 0.000 0.260 45 T C 1.906 176.428 174.700 -0.297 0.000 1.039 45 T CA 1.206 63.139 62.100 -0.278 0.000 1.141 45 T CB -0.181 68.541 68.868 -0.243 0.000 0.869 45 T HN 0.369 nan 8.240 nan 0.000 0.437 46 A N 0.281 122.823 122.820 -0.463 0.000 1.970 46 A HA 0.180 4.500 4.320 0.000 0.000 0.216 46 A C 1.864 179.320 177.584 -0.214 0.000 1.170 46 A CA 1.023 52.697 52.037 -0.604 0.000 0.645 46 A CB -0.177 17.871 19.000 -1.587 0.000 0.816 46 A HN 0.341 nan 8.150 nan 0.000 0.447 47 L N -2.646 118.527 121.223 -0.083 0.000 2.547 47 L HA 0.211 4.551 4.340 0.000 0.000 0.218 47 L C 0.568 177.591 176.870 0.254 0.000 1.048 47 L CA 0.930 55.863 54.840 0.154 0.000 0.859 47 L CB -0.426 41.809 42.059 0.293 0.000 1.128 47 L HN 0.674 nan 8.230 nan 0.000 0.483 48 Y N -3.061 117.225 120.300 -0.023 0.000 2.712 48 Y HA 0.444 4.994 4.550 0.000 0.000 0.287 48 Y C -2.094 173.783 175.900 -0.038 0.000 0.944 48 Y CA -1.611 56.478 58.100 -0.018 0.000 1.122 48 Y CB -0.409 38.050 38.460 -0.002 0.000 1.182 48 Y HN -0.109 nan 8.280 nan 0.000 0.632 49 P HA -0.177 nan 4.420 nan 0.000 0.218 49 P C 0.568 177.781 177.300 -0.145 0.000 1.148 49 P CA 1.641 64.626 63.100 -0.192 0.000 0.822 49 P CB 0.520 32.120 31.700 -0.167 0.000 0.784 50 E N -0.184 119.956 120.200 -0.100 0.000 2.489 50 E HA 0.082 4.432 4.350 0.000 0.000 0.193 50 E C 0.613 177.213 176.600 0.001 0.000 1.057 50 E CA 0.310 56.615 56.400 -0.158 0.000 0.866 50 E CB 0.016 29.625 29.700 -0.153 0.000 0.916 50 E HN 0.450 nan 8.360 nan 0.000 0.500 51 K N 0.760 121.230 120.400 0.117 0.000 2.118 51 K HA 0.222 4.542 4.320 0.000 0.000 0.267 51 K C -0.385 176.296 176.600 0.133 0.000 0.991 51 K CA -0.727 55.662 56.287 0.171 0.000 0.916 51 K CB 0.855 33.487 32.500 0.220 0.000 1.041 51 K HN -0.122 nan 8.250 nan 0.000 0.455 52 Y N 1.650 121.933 120.300 -0.028 0.000 2.359 52 Y HA 0.137 4.687 4.550 0.000 0.000 0.330 52 Y C 0.621 176.180 175.900 -0.569 0.000 1.143 52 Y CA -0.071 57.779 58.100 -0.417 0.000 1.318 52 Y CB 0.364 38.461 38.460 -0.605 0.000 1.234 52 Y HN 0.304 nan 8.280 nan 0.000 0.522 53 I N 4.128 124.521 120.570 -0.296 0.000 2.412 53 I HA 0.130 4.300 4.170 0.000 0.000 0.296 53 I C -0.545 175.334 176.117 -0.397 0.000 0.987 53 I CA -0.489 60.655 61.300 -0.260 0.000 1.180 53 I CB 1.272 39.243 38.000 -0.047 0.000 1.340 53 I HN 0.616 nan 8.210 nan 0.000 0.455 54 Y N 1.480 121.814 120.300 0.058 0.000 2.430 54 Y HA 0.050 4.600 4.550 0.000 0.000 0.248 54 Y C 1.086 177.016 175.900 0.050 0.000 1.108 54 Y CA -0.559 57.560 58.100 0.030 0.000 1.264 54 Y CB 0.072 38.533 38.460 0.001 0.000 1.172 54 Y HN 0.571 nan 8.280 nan 0.000 0.520 55 D N -0.416 120.088 120.400 0.172 0.000 2.615 55 D HA 0.151 4.791 4.640 0.000 0.000 0.236 55 D C -0.493 175.884 176.300 0.129 0.000 1.233 55 D CA 0.089 54.169 54.000 0.134 0.000 0.829 55 D CB -0.313 40.547 40.800 0.099 0.000 1.024 55 D HN -0.065 nan 8.370 nan 0.000 0.490 56 V N 1.118 121.136 119.914 0.174 0.000 2.350 56 V HA 0.555 4.675 4.120 0.000 0.000 0.276 56 V C 0.806 177.081 176.094 0.303 0.000 1.028 56 V CA -1.237 61.212 62.300 0.247 0.000 0.860 56 V CB 0.804 32.788 31.823 0.269 0.000 0.990 56 V HN 0.451 nan 8.190 nan 0.000 0.453 57 A N 4.344 127.295 122.820 0.218 0.000 2.580 57 A HA 0.438 4.758 4.320 0.000 0.000 0.244 57 A C 1.588 179.196 177.584 0.039 0.000 1.045 57 A CA 0.936 53.045 52.037 0.121 0.000 0.761 57 A CB -0.627 18.423 19.000 0.083 0.000 0.962 57 A HN 2.172 nan 8.150 nan 0.000 0.512 58 G N 1.140 109.908 108.800 -0.053 0.000 2.195 58 G HA2 -0.219 3.741 3.960 0.000 0.000 0.246 58 G HA3 -0.219 3.741 3.960 0.000 0.000 0.246 58 G C -0.076 174.584 174.900 -0.400 0.000 0.984 58 G CA 0.334 45.279 45.100 -0.259 0.000 0.633 58 G HN 0.857 nan 8.290 nan 0.000 0.525 59 F N 0.898 120.857 119.950 0.014 0.000 2.366 59 F HA 0.500 5.027 4.527 0.000 0.000 0.366 59 F C -0.970 174.837 175.800 0.012 0.000 1.096 59 F CA -2.201 55.804 58.000 0.009 0.000 1.060 59 F CB 2.006 41.015 39.000 0.016 0.000 1.282 59 F HN -0.177 nan 8.300 nan 0.000 0.450 60 P HA -0.157 nan 4.420 nan 0.000 0.217 60 P C -0.731 176.646 177.300 0.127 0.000 1.148 60 P CA 1.443 64.597 63.100 0.091 0.000 0.828 60 P CB 0.131 31.849 31.700 0.030 0.000 0.783 61 K N -3.409 117.043 120.400 0.086 0.000 2.610 61 K HA 0.548 4.868 4.320 0.000 0.000 0.267 61 K C -2.114 174.448 176.600 -0.063 0.000 0.943 61 K CA -0.973 55.265 56.287 -0.082 0.000 0.862 61 K CB 1.377 33.654 32.500 -0.371 0.000 1.376 61 K HN -0.256 nan 8.250 nan 0.000 0.412 62 V N 3.437 123.303 119.914 -0.080 0.000 2.817 62 V HA 0.395 4.515 4.120 0.000 0.000 0.303 62 V C -1.604 174.465 176.094 -0.041 0.000 1.151 62 V CA -0.643 61.608 62.300 -0.082 0.000 0.929 62 V CB 1.357 32.915 31.823 -0.442 0.000 1.030 62 V HN 0.718 nan 8.190 nan 0.000 0.427 63 Y N 4.169 124.487 120.300 0.030 0.000 2.597 63 Y HA 0.322 4.872 4.550 0.000 0.000 0.336 63 Y C 1.605 177.402 175.900 -0.171 0.000 1.216 63 Y CA 0.980 58.988 58.100 -0.154 0.000 1.463 63 Y CB 1.106 39.417 38.460 -0.247 0.000 1.303 63 Y HN 0.855 nan 8.280 nan 0.000 0.576 64 A N 4.103 126.917 122.820 -0.009 0.000 1.892 64 A HA -0.272 4.048 4.320 0.000 0.000 0.218 64 A C 2.180 179.660 177.584 -0.174 0.000 1.188 64 A CA 2.178 54.110 52.037 -0.175 0.000 0.631 64 A CB -0.661 18.086 19.000 -0.422 0.000 0.822 64 A HN 0.891 nan 8.150 nan 0.000 0.447 65 K N -0.948 119.367 120.400 -0.141 0.000 2.097 65 K HA -0.198 4.122 4.320 0.000 0.000 0.206 65 K C 0.975 177.516 176.600 -0.098 0.000 1.049 65 K CA 1.695 57.898 56.287 -0.140 0.000 0.933 65 K CB -0.489 31.915 32.500 -0.160 0.000 0.717 65 K HN 0.284 nan 8.250 nan 0.000 0.442 66 D N 1.185 121.553 120.400 -0.053 0.000 2.183 66 D HA -0.094 4.546 4.640 0.000 0.000 0.203 66 D C 1.871 178.115 176.300 -0.094 0.000 0.969 66 D CA 0.578 54.554 54.000 -0.040 0.000 0.842 66 D CB -0.148 40.671 40.800 0.031 0.000 0.957 66 D HN 0.139 nan 8.370 nan 0.000 0.484 67 L N 0.472 121.602 121.223 -0.155 0.000 2.056 67 L HA -0.102 4.238 4.340 0.000 0.000 0.207 67 L C 2.082 178.904 176.870 -0.080 0.000 1.078 67 L CA 1.246 55.967 54.840 -0.198 0.000 0.749 67 L CB -0.407 41.523 42.059 -0.216 0.000 0.901 67 L HN -0.136 nan 8.230 nan 0.000 0.433 68 V N 0.921 120.789 119.914 -0.077 0.000 2.343 68 V HA -0.314 3.806 4.120 0.000 0.000 0.247 68 V C 2.622 178.695 176.094 -0.035 0.000 1.051 68 V CA 2.244 64.513 62.300 -0.051 0.000 1.036 68 V CB -0.924 30.843 31.823 -0.094 0.000 0.654 68 V HN 0.669 nan 8.190 nan 0.000 0.451 69 K N 0.697 121.070 120.400 -0.046 0.000 2.211 69 K HA -0.022 4.298 4.320 0.000 0.000 0.203 69 K C 2.109 178.708 176.600 -0.001 0.000 1.050 69 K CA 1.570 57.840 56.287 -0.027 0.000 0.945 69 K CB -0.613 31.867 32.500 -0.033 0.000 0.732 69 K HN 0.406 nan 8.250 nan 0.000 0.451 70 G N 1.910 110.708 108.800 -0.004 0.000 2.403 70 G HA2 -0.117 3.843 3.960 0.000 0.000 0.216 70 G HA3 -0.117 3.843 3.960 0.000 0.000 0.216 70 G C 1.531 176.444 174.900 0.021 0.000 1.154 70 G CA 0.346 45.457 45.100 0.018 0.000 0.784 70 G HN 0.141 nan 8.290 nan 0.000 0.538 71 L N 0.233 121.471 121.223 0.025 0.000 2.072 71 L HA -0.031 4.309 4.340 0.000 0.000 0.205 71 L C 2.943 179.875 176.870 0.102 0.000 1.079 71 L CA 0.281 55.156 54.840 0.057 0.000 0.752 71 L CB -0.419 41.701 42.059 0.102 0.000 0.906 71 L HN 0.061 nan 8.230 nan 0.000 0.436 72 V N 0.008 119.976 119.914 0.089 0.000 2.343 72 V HA -0.299 3.821 4.120 0.000 0.000 0.247 72 V C 2.484 178.666 176.094 0.147 0.000 1.051 72 V CA 2.000 64.382 62.300 0.137 0.000 1.036 72 V CB -0.411 31.446 31.823 0.056 0.000 0.654 72 V HN 0.508 nan 8.190 nan 0.000 0.451 73 E N -0.342 119.909 120.200 0.085 0.000 2.204 73 E HA -0.281 4.069 4.350 0.000 0.000 0.194 73 E C 2.243 178.887 176.600 0.074 0.000 0.989 73 E CA 1.244 57.686 56.400 0.070 0.000 0.824 73 E CB 0.015 29.738 29.700 0.039 0.000 0.756 73 E HN 0.712 nan 8.360 nan 0.000 0.477 74 Q N -0.049 119.791 119.800 0.067 0.000 2.172 74 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 74 Q C 1.928 178.060 176.000 0.220 0.000 0.964 74 Q CA 1.098 56.920 55.803 0.031 0.000 0.855 74 Q CB 0.398 29.054 28.738 -0.137 0.000 0.918 74 Q HN 0.194 nan 8.270 nan 0.000 0.444 75 V N 0.552 120.646 119.914 0.300 0.000 2.725 75 V HA -0.059 4.061 4.120 0.000 0.000 0.247 75 V C 2.324 178.663 176.094 0.409 0.000 1.058 75 V CA 1.044 63.645 62.300 0.502 0.000 1.080 75 V CB -0.741 31.400 31.823 0.529 0.000 0.713 75 V HN 0.457 nan 8.190 nan 0.000 0.465 76 A N 1.213 124.190 122.820 0.261 0.000 1.909 76 A HA -0.249 4.071 4.320 0.000 0.000 0.221 76 A C 0.557 178.165 177.584 0.040 0.000 1.223 76 A CA 2.689 54.828 52.037 0.169 0.000 0.658 76 A CB -2.185 16.883 19.000 0.113 0.000 0.831 76 A HN 0.530 nan 8.150 nan 0.000 0.462 77 P HA -0.130 nan 4.420 nan 0.000 0.222 77 P C 0.323 177.352 177.300 -0.451 0.000 1.142 77 P CA 0.908 63.796 63.100 -0.353 0.000 0.788 77 P CB -0.161 31.206 31.700 -0.555 0.000 0.767 78 F N -1.105 118.923 119.950 0.130 0.000 2.713 78 F HA 0.202 4.729 4.527 -0.000 0.000 0.294 78 F C 0.527 176.337 175.800 0.018 0.000 1.152 78 F CA -0.834 57.237 58.000 0.118 0.000 1.385 78 F CB -1.308 37.831 39.000 0.232 0.000 0.981 78 F HN -0.171 nan 8.300 nan 0.000 0.514 79 N N 1.189 119.924 118.700 0.057 0.000 2.666 79 N HA -0.167 4.573 4.740 0.000 0.000 0.274 79 N C -2.498 172.857 175.510 -0.259 0.000 1.043 79 N CA 0.337 53.354 53.050 -0.055 0.000 0.782 79 N CB -1.091 37.359 38.487 -0.061 0.000 0.912 79 N HN 0.242 nan 8.380 nan 0.000 0.556 80 P HA 0.131 nan 4.420 nan 0.000 0.272 80 P C -0.092 176.853 177.300 -0.593 0.000 1.223 80 P CA -0.325 62.315 63.100 -0.767 0.000 0.784 80 P CB 1.028 32.521 31.700 -0.346 0.000 0.923 81 V N 3.426 122.930 119.914 -0.683 0.000 2.304 81 V HA 0.106 4.226 4.120 0.000 0.000 0.269 81 V C -0.285 175.668 176.094 -0.236 0.000 1.036 81 V CA -0.381 61.695 62.300 -0.373 0.000 0.840 81 V CB -0.580 31.021 31.823 -0.370 0.000 1.036 81 V HN 0.371 nan 8.190 nan 0.000 0.466 82 Y N 2.527 122.865 120.300 0.063 0.000 2.627 82 Y HA 0.215 4.765 4.550 -0.000 0.000 0.347 82 Y C 1.316 177.270 175.900 0.090 0.000 1.099 82 Y CA -0.164 58.033 58.100 0.161 0.000 1.408 82 Y CB 0.760 39.308 38.460 0.146 0.000 1.247 82 Y HN 0.532 nan 8.280 nan 0.000 0.506 83 S N 4.782 120.605 115.700 0.205 0.000 3.812 83 S HA 0.315 4.785 4.470 0.000 0.000 0.195 83 S C 0.215 174.947 174.600 0.220 0.000 1.460 83 S CA -0.461 57.828 58.200 0.148 0.000 1.052 83 S CB -0.687 62.511 63.200 -0.002 0.000 1.385 83 S HN 0.450 nan 8.310 nan 0.000 0.490 84 L N 0.431 121.787 121.223 0.222 0.000 2.439 84 L HA 0.590 4.930 4.340 0.000 0.000 0.259 84 L C 1.430 178.392 176.870 0.153 0.000 1.129 84 L CA -0.365 54.586 54.840 0.185 0.000 0.803 84 L CB 0.331 42.473 42.059 0.139 0.000 1.161 84 L HN 0.536 nan 8.230 nan 0.000 0.462 85 G N 0.382 109.265 108.800 0.138 0.000 2.141 85 G HA2 -0.190 3.770 3.960 0.000 0.000 0.231 85 G HA3 -0.190 3.770 3.960 0.000 0.000 0.231 85 G C -0.141 174.840 174.900 0.135 0.000 0.984 85 G CA 0.237 45.413 45.100 0.127 0.000 0.660 85 G HN 0.804 nan 8.290 nan 0.000 0.525 86 E N -1.206 119.089 120.200 0.157 0.000 2.366 86 E HA 0.683 5.033 4.350 0.000 0.000 0.278 86 E C -0.690 176.014 176.600 0.172 0.000 0.923 86 E CA -1.299 55.196 56.400 0.157 0.000 0.761 86 E CB 1.790 31.594 29.700 0.173 0.000 1.231 86 E HN 0.242 nan 8.360 nan 0.000 0.443 87 R N 1.269 121.861 120.500 0.153 0.000 2.460 87 R HA 0.605 4.945 4.340 0.000 0.000 0.303 87 R C -0.862 175.552 176.300 0.190 0.000 0.968 87 R CA -0.456 55.745 56.100 0.169 0.000 0.889 87 R CB 1.671 32.053 30.300 0.138 0.000 1.123 87 R HN 0.681 nan 8.270 nan 0.000 0.455 88 A N 3.478 126.449 122.820 0.251 0.000 2.451 88 A HA 0.136 4.456 4.320 0.000 0.000 0.266 88 A C 0.265 178.085 177.584 0.392 0.000 1.119 88 A CA -0.254 51.954 52.037 0.285 0.000 0.786 88 A CB 0.447 19.648 19.000 0.334 0.000 1.061 88 A HN 0.910 nan 8.150 nan 0.000 0.503 89 E N 1.200 121.567 120.200 0.278 0.000 2.244 89 E HA 0.044 4.394 4.350 0.000 0.000 0.196 89 E C 0.736 177.596 176.600 0.433 0.000 0.939 89 E CA 1.502 58.087 56.400 0.308 0.000 0.884 89 E CB 0.164 29.961 29.700 0.161 0.000 0.850 89 E HN 0.826 nan 8.360 nan 0.000 0.481 90 T N -0.931 113.731 114.554 0.179 0.000 2.906 90 T HA 0.628 4.978 4.350 0.000 0.000 0.295 90 T C -0.895 173.548 174.700 -0.427 0.000 1.075 90 T CA -0.938 61.165 62.100 0.006 0.000 1.005 90 T CB 1.975 70.855 68.868 0.021 0.000 1.136 90 T HN -0.046 nan 8.240 nan 0.000 0.498 91 L N 1.696 122.551 121.223 -0.614 0.000 2.446 91 L HA 0.654 4.994 4.340 0.000 0.000 0.268 91 L C -1.249 175.500 176.870 -0.201 0.000 0.975 91 L CA -0.270 54.214 54.840 -0.594 0.000 0.848 91 L CB 1.386 42.793 42.059 -1.088 0.000 1.225 91 L HN 0.776 nan 8.230 nan 0.000 0.410 92 E N 3.632 123.799 120.200 -0.055 0.000 2.336 92 E HA 0.532 4.882 4.350 0.000 0.000 0.267 92 E C -1.265 175.383 176.600 0.081 0.000 0.906 92 E CA -0.833 55.581 56.400 0.023 0.000 0.781 92 E CB 2.865 32.564 29.700 -0.001 0.000 1.261 92 E HN 0.509 nan 8.360 nan 0.000 0.436 93 R N 1.004 121.516 120.500 0.019 0.000 2.534 93 R HA 0.339 4.679 4.340 0.000 0.000 0.301 93 R C -0.956 175.270 176.300 -0.122 0.000 0.961 93 R CA -0.299 55.714 56.100 -0.145 0.000 0.871 93 R CB 0.993 31.106 30.300 -0.312 0.000 1.170 93 R HN 0.420 nan 8.270 nan 0.000 0.446 94 E N 3.362 123.481 120.200 -0.136 0.000 2.255 94 E HA 0.284 4.634 4.350 0.000 0.000 0.245 94 E C 0.195 176.730 176.600 -0.110 0.000 0.909 94 E CA -0.108 56.238 56.400 -0.090 0.000 0.747 94 E CB 1.729 31.397 29.700 -0.054 0.000 1.215 94 E HN 0.986 nan 8.360 nan 0.000 0.424 95 G N 3.962 112.700 108.800 -0.103 0.000 2.557 95 G HA2 -0.338 3.622 3.960 0.000 0.000 0.292 95 G HA3 -0.338 3.622 3.960 0.000 0.000 0.292 95 G C 0.265 175.082 174.900 -0.137 0.000 1.162 95 G CA 0.265 45.308 45.100 -0.096 0.000 0.964 95 G HN 0.568 nan 8.290 nan 0.000 0.541 96 D N 1.273 121.601 120.400 -0.121 0.000 2.491 96 D HA 0.508 5.148 4.640 0.000 0.000 0.228 96 D C 0.486 176.703 176.300 -0.137 0.000 1.183 96 D CA 0.241 54.166 54.000 -0.126 0.000 0.827 96 D CB 0.120 40.877 40.800 -0.071 0.000 0.989 96 D HN 0.337 nan 8.370 nan 0.000 0.494 97 L N -0.223 120.880 121.223 -0.201 0.000 2.354 97 L HA 0.486 4.826 4.340 0.000 0.000 0.264 97 L C -0.898 175.800 176.870 -0.286 0.000 1.008 97 L CA -0.957 53.808 54.840 -0.124 0.000 0.819 97 L CB 2.059 44.109 42.059 -0.015 0.000 1.339 97 L HN -0.231 nan 8.230 nan 0.000 0.420 98 F N 1.642 121.633 119.950 0.068 0.000 2.458 98 F HA 0.446 4.973 4.527 0.000 0.000 0.336 98 F C 0.113 175.920 175.800 0.011 0.000 1.114 98 F CA -0.622 57.388 58.000 0.017 0.000 0.987 98 F CB 1.687 40.687 39.000 0.000 0.000 1.130 98 F HN 0.175 nan 8.300 nan 0.000 0.458 99 K N 3.307 123.795 120.400 0.146 0.000 2.274 99 K HA 0.731 5.051 4.320 0.000 0.000 0.262 99 K C -1.795 174.810 176.600 0.009 0.000 0.961 99 K CA -0.483 55.848 56.287 0.073 0.000 0.833 99 K CB 1.477 33.995 32.500 0.030 0.000 1.102 99 K HN 0.511 nan 8.250 nan 0.000 0.436 100 V N 3.842 123.760 119.914 0.007 0.000 2.443 100 V HA 0.261 4.381 4.120 0.000 0.000 0.293 100 V C -0.284 175.765 176.094 -0.075 0.000 1.021 100 V CA -0.800 61.466 62.300 -0.057 0.000 0.848 100 V CB 1.621 33.431 31.823 -0.022 0.000 0.998 100 V HN 0.966 nan 8.190 nan 0.000 0.424 101 T N 0.984 115.486 114.554 -0.087 0.000 2.829 101 T HA 0.678 5.028 4.350 0.000 0.000 0.282 101 T C 0.156 174.816 174.700 -0.067 0.000 0.990 101 T CA -0.356 61.676 62.100 -0.114 0.000 1.028 101 T CB 1.614 70.442 68.868 -0.067 0.000 0.951 101 T HN 0.772 nan 8.240 nan 0.000 0.460 102 T N -0.655 113.833 114.554 -0.111 0.000 2.884 102 T HA 0.402 4.752 4.350 0.000 0.000 0.277 102 T C 1.630 176.339 174.700 0.015 0.000 0.976 102 T CA -0.175 61.919 62.100 -0.010 0.000 0.956 102 T CB 0.880 69.751 68.868 0.004 0.000 1.113 102 T HN 0.757 nan 8.240 nan 0.000 0.554 103 S N -0.389 115.344 115.700 0.056 0.000 2.481 103 S HA -0.066 4.404 4.470 0.000 0.000 0.231 103 S C 1.362 175.984 174.600 0.037 0.000 0.996 103 S CA 0.204 58.435 58.200 0.053 0.000 0.942 103 S CB -0.418 62.824 63.200 0.070 0.000 0.768 103 S HN 0.642 nan 8.310 nan 0.000 0.520 104 Q N 0.586 120.405 119.800 0.032 0.000 2.222 104 Q HA 0.307 4.647 4.340 0.000 0.000 0.206 104 Q C 1.413 177.411 176.000 -0.003 0.000 0.877 104 Q CA 0.518 56.337 55.803 0.027 0.000 0.958 104 Q CB 0.020 28.789 28.738 0.052 0.000 1.075 104 Q HN 0.745 nan 8.270 nan 0.000 0.483 105 G N 1.134 109.920 108.800 -0.023 0.000 2.212 105 G HA2 -0.316 3.644 3.960 0.000 0.000 0.266 105 G HA3 -0.316 3.644 3.960 0.000 0.000 0.266 105 G C 0.270 175.115 174.900 -0.093 0.000 0.978 105 G CA 0.347 45.422 45.100 -0.041 0.000 0.632 105 G HN 0.466 nan 8.290 nan 0.000 0.537 106 N N 0.658 119.264 118.700 -0.157 0.000 2.444 106 N HA 0.525 5.265 4.740 0.000 0.000 0.255 106 N C 0.103 175.341 175.510 -0.453 0.000 1.255 106 N CA 0.374 53.235 53.050 -0.315 0.000 0.933 106 N CB 0.684 38.899 38.487 -0.454 0.000 1.143 106 N HN 0.671 nan 8.380 nan 0.000 0.453 107 A N 1.878 124.417 122.820 -0.468 0.000 2.357 107 A HA 0.462 4.782 4.320 0.000 0.000 0.295 107 A C -1.577 175.862 177.584 -0.242 0.000 1.121 107 A CA -0.510 51.336 52.037 -0.318 0.000 0.742 107 A CB 0.355 19.285 19.000 -0.117 0.000 1.181 107 A HN 0.665 nan 8.150 nan 0.000 0.454 108 Y N 0.955 121.272 120.300 0.028 0.000 2.446 108 Y HA 0.681 5.231 4.550 0.000 0.000 0.338 108 Y C 0.980 176.909 175.900 0.048 0.000 1.055 108 Y CA -0.608 57.511 58.100 0.032 0.000 1.101 108 Y CB 2.700 41.169 38.460 0.016 0.000 1.221 108 Y HN 0.716 nan 8.280 nan 0.000 0.460 109 T N -0.410 114.300 114.554 0.260 0.000 2.907 109 T HA 0.940 5.290 4.350 0.000 0.000 0.292 109 T C -0.869 173.928 174.700 0.163 0.000 1.043 109 T CA -0.741 61.505 62.100 0.242 0.000 1.003 109 T CB 1.946 70.997 68.868 0.305 0.000 1.084 109 T HN 0.959 nan 8.240 nan 0.000 0.483 110 A N 1.412 124.346 122.820 0.190 0.000 2.608 110 A HA 0.657 4.977 4.320 0.000 0.000 0.292 110 A C 0.316 178.074 177.584 0.292 0.000 1.066 110 A CA -0.955 51.120 52.037 0.062 0.000 0.676 110 A CB 1.172 20.180 19.000 0.012 0.000 1.277 110 A HN 0.817 nan 8.150 nan 0.000 0.413 111 K N 0.001 120.553 120.400 0.254 0.000 2.366 111 K HA 0.388 4.708 4.320 0.000 0.000 0.198 111 K C 0.566 177.475 176.600 0.515 0.000 1.044 111 K CA 1.368 57.854 56.287 0.332 0.000 0.973 111 K CB 0.253 32.895 32.500 0.236 0.000 0.767 111 K HN 0.909 nan 8.250 nan 0.000 0.475 112 A N 0.444 123.502 122.820 0.398 0.000 2.604 112 A HA 0.576 4.896 4.320 0.000 0.000 0.295 112 A C -1.393 176.207 177.584 0.027 0.000 1.067 112 A CA -0.717 51.502 52.037 0.303 0.000 0.683 112 A CB 1.685 20.878 19.000 0.321 0.000 1.281 112 A HN -0.105 nan 8.150 nan 0.000 0.407 113 V N 1.495 121.289 119.914 -0.199 0.000 2.735 113 V HA 0.580 4.700 4.120 0.000 0.000 0.310 113 V C -0.708 175.349 176.094 -0.062 0.000 1.061 113 V CA -0.330 61.852 62.300 -0.196 0.000 0.913 113 V CB 1.864 33.439 31.823 -0.413 0.000 1.005 113 V HN 0.722 nan 8.190 nan 0.000 0.428 114 I N 4.631 125.205 120.570 0.008 0.000 2.410 114 I HA 0.476 4.646 4.170 0.000 0.000 0.286 114 I C -0.694 175.483 176.117 0.100 0.000 1.009 114 I CA -0.346 61.002 61.300 0.080 0.000 1.111 114 I CB 1.816 39.868 38.000 0.087 0.000 1.262 114 I HN 0.418 nan 8.210 nan 0.000 0.443 115 I N 6.105 126.742 120.570 0.112 0.000 2.291 115 I HA 0.349 4.519 4.170 0.000 0.000 0.290 115 I C 0.573 176.776 176.117 0.143 0.000 1.050 115 I CA -0.068 61.325 61.300 0.154 0.000 1.245 115 I CB 1.253 39.358 38.000 0.175 0.000 1.405 115 I HN 0.665 nan 8.210 nan 0.000 0.478 116 A N 5.297 128.212 122.820 0.160 0.000 3.219 116 A HA 0.604 4.924 4.320 0.000 0.000 0.314 116 A C 1.175 178.834 177.584 0.125 0.000 1.081 116 A CA -0.274 51.851 52.037 0.145 0.000 0.995 116 A CB 0.191 19.299 19.000 0.181 0.000 1.067 116 A HN 0.788 nan 8.150 nan 0.000 0.533 117 A N -0.337 122.539 122.820 0.094 0.000 2.235 117 A HA 0.438 4.758 4.320 0.000 0.000 0.208 117 A C 1.788 179.371 177.584 -0.002 0.000 1.172 117 A CA 1.311 53.379 52.037 0.051 0.000 0.786 117 A CB -0.808 18.199 19.000 0.013 0.000 0.804 117 A HN 2.134 nan 8.150 nan 0.000 0.479 118 G N -0.696 108.110 108.800 0.010 0.000 2.596 118 G HA2 -0.355 3.605 3.960 0.000 0.000 0.304 118 G HA3 -0.355 3.605 3.960 0.000 0.000 0.304 118 G C 1.077 175.938 174.900 -0.066 0.000 1.189 118 G CA 1.888 46.977 45.100 -0.019 0.000 0.986 118 G HN 1.540 nan 8.290 nan 0.000 0.548 119 V N -1.272 118.569 119.914 -0.121 0.000 3.578 119 V HA 0.682 4.802 4.120 0.000 0.000 0.290 119 V C 1.112 177.095 176.094 -0.186 0.000 1.376 119 V CA 0.983 63.201 62.300 -0.136 0.000 1.083 119 V CB -0.283 31.465 31.823 -0.125 0.000 0.911 119 V HN 2.688 nan 8.190 nan 0.000 0.433 120 G N -0.488 108.180 108.800 -0.220 0.000 2.347 120 G HA2 0.508 4.468 3.960 0.000 0.000 0.321 120 G HA3 0.508 4.468 3.960 0.000 0.000 0.321 120 G C -0.579 174.157 174.900 -0.274 0.000 1.412 120 G CA -0.316 44.649 45.100 -0.225 0.000 0.990 120 G HN 1.158 nan 8.290 nan 0.000 0.637 121 A N -0.049 122.670 122.820 -0.168 0.000 2.454 121 A HA 0.671 4.991 4.320 0.000 0.000 0.260 121 A C -0.177 177.353 177.584 -0.091 0.000 1.106 121 A CA -0.045 51.943 52.037 -0.081 0.000 0.780 121 A CB -0.118 18.884 19.000 0.002 0.000 1.044 121 A HN 0.968 nan 8.150 nan 0.000 0.498 122 F N 1.320 121.277 119.950 0.013 0.000 2.418 122 F HA 0.417 4.944 4.527 -0.000 0.000 0.341 122 F C 1.071 176.931 175.800 0.100 0.000 1.120 122 F CA 0.675 58.687 58.000 0.021 0.000 1.232 122 F CB 1.056 39.975 39.000 -0.135 0.000 1.175 122 F HN 0.732 nan 8.300 nan 0.000 0.569 123 E N 2.770 123.248 120.200 0.463 0.000 2.363 123 E HA 0.438 4.788 4.350 0.000 0.000 0.281 123 E C -3.220 173.581 176.600 0.335 0.000 0.953 123 E CA -2.551 54.045 56.400 0.326 0.000 0.778 123 E CB 1.890 31.671 29.700 0.135 0.000 1.220 123 E HN 0.112 nan 8.360 nan 0.000 0.431 124 P HA -0.039 nan 4.420 nan 0.000 0.267 124 P C -0.731 176.520 177.300 -0.082 0.000 1.200 124 P CA -0.127 62.888 63.100 -0.142 0.000 0.772 124 P CB 0.473 32.054 31.700 -0.197 0.000 0.855 125 R N 3.304 123.787 120.500 -0.028 0.000 2.438 125 R HA 0.229 4.569 4.340 0.000 0.000 0.287 125 R C 0.073 176.426 176.300 0.088 0.000 1.077 125 R CA -0.208 55.917 56.100 0.041 0.000 1.034 125 R CB 0.392 30.732 30.300 0.067 0.000 0.993 125 R HN 0.476 nan 8.270 nan 0.000 0.459 126 R N 3.435 123.984 120.500 0.082 0.000 2.643 126 R HA 0.276 4.616 4.340 0.000 0.000 0.272 126 R C 0.968 177.361 176.300 0.155 0.000 0.995 126 R CA -0.933 55.270 56.100 0.172 0.000 1.032 126 R CB 0.979 31.339 30.300 0.100 0.000 1.126 126 R HN 0.554 nan 8.270 nan 0.000 0.505 127 I N 0.461 121.137 120.570 0.177 0.000 2.585 127 I HA 0.048 4.218 4.170 0.000 0.000 0.254 127 I C 1.344 177.531 176.117 0.117 0.000 1.129 127 I CA 1.322 62.701 61.300 0.132 0.000 1.455 127 I CB -0.694 37.382 38.000 0.126 0.000 1.111 127 I HN 1.032 nan 8.210 nan 0.000 0.433 128 G N 1.194 110.067 108.800 0.122 0.000 2.131 128 G HA2 -0.146 3.814 3.960 0.000 0.000 0.223 128 G HA3 -0.146 3.814 3.960 0.000 0.000 0.223 128 G C 0.453 175.415 174.900 0.102 0.000 0.990 128 G CA 0.151 45.311 45.100 0.100 0.000 0.671 128 G HN 0.668 nan 8.290 nan 0.000 0.521 129 A N 0.357 123.249 122.820 0.120 0.000 2.363 129 A HA 0.754 5.074 4.320 0.000 0.000 0.270 129 A C -1.680 175.972 177.584 0.114 0.000 1.121 129 A CA -1.246 50.865 52.037 0.123 0.000 0.800 129 A CB 0.520 19.605 19.000 0.142 0.000 1.052 129 A HN 0.124 nan 8.150 nan 0.000 0.493 130 P HA 0.239 nan 4.420 nan 0.000 0.262 130 P C 1.125 178.503 177.300 0.130 0.000 1.182 130 P CA 2.025 65.181 63.100 0.093 0.000 0.761 130 P CB 0.724 32.471 31.700 0.078 0.000 0.795 131 G N 2.452 111.330 108.800 0.129 0.000 2.284 131 G HA2 -0.317 3.643 3.960 0.000 0.000 0.230 131 G HA3 -0.317 3.643 3.960 0.000 0.000 0.230 131 G C 1.229 176.271 174.900 0.237 0.000 1.021 131 G CA 0.445 45.679 45.100 0.223 0.000 0.619 131 G HN 0.548 nan 8.290 nan 0.000 0.510 132 E N 0.756 121.059 120.200 0.173 0.000 2.012 132 E HA -0.156 4.194 4.350 0.000 0.000 0.197 132 E C 2.566 179.260 176.600 0.158 0.000 1.007 132 E CA 1.517 58.016 56.400 0.165 0.000 0.816 132 E CB -0.148 29.647 29.700 0.159 0.000 0.762 132 E HN 0.638 nan 8.360 nan 0.000 0.451 133 R N 0.102 120.675 120.500 0.123 0.000 2.092 133 R HA -0.123 4.217 4.340 0.000 0.000 0.231 133 R C 2.376 178.683 176.300 0.012 0.000 1.119 133 R CA 1.476 57.630 56.100 0.091 0.000 0.970 133 R CB -0.215 30.119 30.300 0.057 0.000 0.864 133 R HN 0.176 nan 8.270 nan 0.000 0.440 134 E N 0.237 120.400 120.200 -0.063 0.000 2.097 134 E HA -0.166 4.184 4.350 0.000 0.000 0.196 134 E C 1.016 177.374 176.600 -0.404 0.000 1.000 134 E CA 1.363 57.596 56.400 -0.278 0.000 0.804 134 E CB -0.115 29.324 29.700 -0.436 0.000 0.740 134 E HN 0.269 nan 8.360 nan 0.000 0.454 135 F N 0.514 120.470 119.950 0.010 0.000 2.660 135 F HA 0.170 4.697 4.527 -0.000 0.000 0.302 135 F C 0.520 176.282 175.800 -0.063 0.000 1.103 135 F CA -0.306 57.681 58.000 -0.022 0.000 1.340 135 F CB -0.149 38.840 39.000 -0.018 0.000 1.048 135 F HN -0.127 nan 8.300 nan 0.000 0.551 136 E N 0.536 120.784 120.200 0.080 0.000 2.415 136 E HA 0.317 4.667 4.350 0.000 0.000 0.260 136 E C 1.325 177.910 176.600 -0.026 0.000 1.016 136 E CA 0.894 57.320 56.400 0.043 0.000 0.924 136 E CB 0.157 29.948 29.700 0.151 0.000 0.961 136 E HN 0.492 nan 8.360 nan 0.000 0.459 137 G N 4.863 113.572 108.800 -0.152 0.000 2.195 137 G HA2 -0.297 3.663 3.960 0.000 0.000 0.246 137 G HA3 -0.297 3.663 3.960 0.000 0.000 0.246 137 G C 0.600 175.409 174.900 -0.151 0.000 0.984 137 G CA 0.261 45.268 45.100 -0.154 0.000 0.633 137 G HN 0.606 nan 8.290 nan 0.000 0.525 138 R N -0.449 119.987 120.500 -0.106 0.000 2.734 138 R HA 0.485 4.825 4.340 0.000 0.000 0.395 138 R C 1.335 177.614 176.300 -0.036 0.000 1.096 138 R CA 0.580 56.675 56.100 -0.008 0.000 1.071 138 R CB 0.629 31.028 30.300 0.165 0.000 1.348 138 R HN 1.089 nan 8.270 nan 0.000 0.600 139 G N -0.178 108.478 108.800 -0.240 0.000 2.545 139 G HA2 -0.209 3.751 3.960 0.000 0.000 0.195 139 G HA3 -0.209 3.751 3.960 0.000 0.000 0.195 139 G C -0.099 174.698 174.900 -0.172 0.000 1.009 139 G CA -0.521 44.495 45.100 -0.138 0.000 0.703 139 G HN 0.090 nan 8.290 nan 0.000 0.479 140 V N 2.229 121.987 119.914 -0.259 0.000 2.407 140 V HA 0.733 4.853 4.120 0.000 0.000 0.278 140 V C -0.372 175.485 176.094 -0.395 0.000 1.037 140 V CA -0.495 61.693 62.300 -0.186 0.000 0.900 140 V CB 0.762 32.538 31.823 -0.078 0.000 0.983 140 V HN 0.291 nan 8.190 nan 0.000 0.459 141 Y N 3.194 123.395 120.300 -0.165 0.000 2.570 141 Y HA 0.537 5.087 4.550 0.000 0.000 0.345 141 Y C -0.206 175.475 175.900 -0.366 0.000 1.014 141 Y CA -0.970 57.056 58.100 -0.122 0.000 1.063 141 Y CB 1.612 40.114 38.460 0.069 0.000 1.272 141 Y HN 0.513 nan 8.280 nan 0.000 0.477 142 Y N -0.054 120.355 120.300 0.182 0.000 2.588 142 Y HA 0.717 5.267 4.550 -0.000 0.000 0.247 142 Y C 0.340 176.262 175.900 0.036 0.000 1.157 142 Y CA -0.012 58.132 58.100 0.073 0.000 1.215 142 Y CB 0.890 39.377 38.460 0.045 0.000 1.245 142 Y HN 0.644 nan 8.280 nan 0.000 0.534 143 A N -0.645 122.267 122.820 0.153 0.000 2.586 143 A HA 0.696 5.016 4.320 0.000 0.000 0.291 143 A C -1.946 175.595 177.584 -0.071 0.000 1.062 143 A CA -0.636 51.426 52.037 0.042 0.000 0.666 143 A CB 0.679 19.750 19.000 0.119 0.000 1.281 143 A HN -0.191 nan 8.150 nan 0.000 0.421 144 V N 3.095 122.832 119.914 -0.295 0.000 2.311 144 V HA 0.248 4.368 4.120 0.000 0.000 0.275 144 V C 0.713 176.686 176.094 -0.201 0.000 1.022 144 V CA -0.539 61.494 62.300 -0.446 0.000 0.830 144 V CB 1.032 31.964 31.823 -1.486 0.000 1.012 144 V HN 0.896 nan 8.190 nan 0.000 0.452 145 K N 2.621 122.983 120.400 -0.063 0.000 2.062 145 K HA 0.052 4.372 4.320 0.000 0.000 0.205 145 K C 0.831 177.416 176.600 -0.025 0.000 1.051 145 K CA 1.077 57.353 56.287 -0.018 0.000 0.941 145 K CB 0.070 32.569 32.500 -0.002 0.000 0.719 145 K HN 0.823 nan 8.250 nan 0.000 0.440 146 S N -1.672 113.996 115.700 -0.054 0.000 2.595 146 S HA 0.364 4.834 4.470 0.000 0.000 0.270 146 S C 0.283 174.882 174.600 -0.002 0.000 1.145 146 S CA -0.971 57.219 58.200 -0.017 0.000 0.825 146 S CB 1.701 64.892 63.200 -0.015 0.000 1.107 146 S HN -0.053 nan 8.310 nan 0.000 0.461 147 K N 0.707 121.136 120.400 0.049 0.000 2.025 147 K HA 0.023 4.343 4.320 0.000 0.000 0.207 147 K C 2.349 178.979 176.600 0.050 0.000 1.049 147 K CA 1.349 57.691 56.287 0.093 0.000 0.933 147 K CB -0.652 31.907 32.500 0.099 0.000 0.714 147 K HN 0.731 nan 8.250 nan 0.000 0.438 148 A N 1.620 124.435 122.820 -0.008 0.000 2.084 148 A HA -0.251 4.069 4.320 0.000 0.000 0.221 148 A C 1.965 179.465 177.584 -0.140 0.000 1.161 148 A CA 1.872 53.880 52.037 -0.049 0.000 0.653 148 A CB -0.445 18.528 19.000 -0.044 0.000 0.802 148 A HN 0.302 nan 8.150 nan 0.000 0.457 149 E N -1.042 119.009 120.200 -0.249 0.000 2.265 149 E HA -0.108 4.242 4.350 0.000 0.000 0.196 149 E C 0.598 176.662 176.600 -0.894 0.000 0.996 149 E CA 1.145 57.196 56.400 -0.582 0.000 0.832 149 E CB -0.277 28.932 29.700 -0.818 0.000 0.756 149 E HN 0.664 nan 8.360 nan 0.000 0.491 150 F N -0.422 119.405 119.950 -0.205 0.000 2.683 150 F HA 0.291 4.818 4.527 0.000 0.000 0.306 150 F C 0.355 176.085 175.800 -0.117 0.000 1.102 150 F CA -0.688 57.197 58.000 -0.192 0.000 1.244 150 F CB 0.092 38.944 39.000 -0.246 0.000 1.029 150 F HN -0.175 nan 8.300 nan 0.000 0.545 151 Q N 1.399 121.200 119.800 0.002 0.000 2.247 151 Q HA 0.318 4.658 4.340 0.000 0.000 0.288 151 Q C 1.284 177.279 176.000 -0.009 0.000 1.079 151 Q CA 1.061 56.865 55.803 0.002 0.000 0.932 151 Q CB 0.326 29.052 28.738 -0.019 0.000 1.133 151 Q HN 0.582 nan 8.270 nan 0.000 0.377 152 G N 3.446 112.246 108.800 -0.001 0.000 2.187 152 G HA2 -0.314 3.646 3.960 0.000 0.000 0.261 152 G HA3 -0.314 3.646 3.960 0.000 0.000 0.261 152 G C -0.212 174.677 174.900 -0.017 0.000 1.000 152 G CA 0.627 45.719 45.100 -0.013 0.000 0.718 152 G HN 0.539 nan 8.290 nan 0.000 0.519 153 K N -0.519 119.881 120.400 -0.001 0.000 2.123 153 K HA 0.539 4.859 4.320 0.000 0.000 0.248 153 K C 0.411 177.006 176.600 -0.009 0.000 0.969 153 K CA -0.937 55.346 56.287 -0.005 0.000 0.882 153 K CB 1.290 33.801 32.500 0.018 0.000 1.080 153 K HN 0.134 nan 8.250 nan 0.000 0.441 154 R N 1.358 121.835 120.500 -0.037 0.000 2.202 154 R HA 0.266 4.606 4.340 0.000 0.000 0.334 154 R C -0.744 175.536 176.300 -0.033 0.000 1.036 154 R CA -0.428 55.640 56.100 -0.054 0.000 0.878 154 R CB 0.804 31.042 30.300 -0.103 0.000 1.067 154 R HN 0.232 nan 8.270 nan 0.000 0.457 155 V N 4.876 124.774 119.914 -0.027 0.000 2.555 155 V HA 0.328 4.448 4.120 0.000 0.000 0.302 155 V C -0.624 175.443 176.094 -0.045 0.000 1.038 155 V CA -1.025 61.261 62.300 -0.024 0.000 0.887 155 V CB 1.824 33.610 31.823 -0.061 0.000 0.991 155 V HN 0.490 nan 8.190 nan 0.000 0.434 156 L N 6.294 127.499 121.223 -0.030 0.000 2.287 156 L HA 0.648 4.988 4.340 0.000 0.000 0.287 156 L C -0.603 176.245 176.870 -0.036 0.000 1.022 156 L CA 0.285 55.111 54.840 -0.024 0.000 0.814 156 L CB 0.795 42.853 42.059 -0.002 0.000 1.217 156 L HN 0.539 nan 8.230 nan 0.000 0.420 157 I N 5.715 126.260 120.570 -0.041 0.000 2.377 157 I HA 0.451 4.621 4.170 0.000 0.000 0.293 157 I C -0.770 175.351 176.117 0.007 0.000 0.987 157 I CA -0.929 60.343 61.300 -0.047 0.000 1.185 157 I CB 1.905 39.867 38.000 -0.062 0.000 1.341 157 I HN 0.293 nan 8.210 nan 0.000 0.455 158 V N 4.826 124.749 119.914 0.014 0.000 2.409 158 V HA 0.940 5.060 4.120 0.000 0.000 0.291 158 V C 0.253 176.395 176.094 0.081 0.000 1.020 158 V CA -0.387 61.948 62.300 0.058 0.000 0.848 158 V CB 1.122 32.973 31.823 0.047 0.000 0.990 158 V HN 1.060 nan 8.190 nan 0.000 0.430 159 G N 2.862 111.746 108.800 0.140 0.000 2.337 159 G HA2 0.458 4.418 3.960 0.000 0.000 0.310 159 G HA3 0.458 4.418 3.960 0.000 0.000 0.310 159 G C -0.097 174.807 174.900 0.006 0.000 1.534 159 G CA -0.091 45.075 45.100 0.110 0.000 0.982 159 G HN 1.054 nan 8.290 nan 0.000 0.672 160 G N -0.818 107.757 108.800 -0.375 0.000 3.969 160 G HA2 0.660 4.620 3.960 0.000 0.000 0.291 160 G HA3 0.660 4.620 3.960 0.000 0.000 0.291 160 G C 0.590 175.353 174.900 -0.229 0.000 1.016 160 G CA 1.119 45.783 45.100 -0.726 0.000 0.819 160 G HN 1.280 nan 8.290 nan 0.000 0.493 161 G N -0.510 108.235 108.800 -0.092 0.000 2.795 161 G HA2 0.386 4.346 3.960 0.000 0.000 0.267 161 G HA3 0.386 4.346 3.960 0.000 0.000 0.267 161 G C 0.318 175.206 174.900 -0.020 0.000 1.362 161 G CA -0.199 44.885 45.100 -0.027 0.000 1.048 161 G HN -0.066 nan 8.290 nan 0.000 0.547 162 D N -0.464 119.928 120.400 -0.014 0.000 2.144 162 D HA -0.144 4.496 4.640 0.000 0.000 0.199 162 D C 2.506 178.761 176.300 -0.075 0.000 0.984 162 D CA 1.655 55.627 54.000 -0.046 0.000 0.834 162 D CB 0.020 40.798 40.800 -0.037 0.000 0.955 162 D HN 0.248 nan 8.370 nan 0.000 0.465 163 S N 0.310 115.996 115.700 -0.024 0.000 2.348 163 S HA -0.145 4.325 4.470 0.000 0.000 0.221 163 S C 2.083 176.724 174.600 0.069 0.000 1.033 163 S CA 1.593 59.809 58.200 0.025 0.000 1.010 163 S CB -0.096 63.164 63.200 0.099 0.000 0.891 163 S HN 0.259 nan 8.310 nan 0.000 0.442 164 A N 0.827 123.671 122.820 0.040 0.000 1.877 164 A HA -0.014 4.306 4.320 0.000 0.000 0.216 164 A C 2.370 179.934 177.584 -0.034 0.000 1.186 164 A CA 1.889 53.946 52.037 0.034 0.000 0.620 164 A CB -1.157 17.859 19.000 0.027 0.000 0.822 164 A HN 0.456 nan 8.150 nan 0.000 0.443 165 V N 0.722 120.570 119.914 -0.110 0.000 2.295 165 V HA -0.248 3.872 4.120 0.000 0.000 0.246 165 V C 2.205 178.187 176.094 -0.187 0.000 1.049 165 V CA 2.306 64.480 62.300 -0.210 0.000 1.024 165 V CB -0.843 30.831 31.823 -0.247 0.000 0.648 165 V HN 0.507 nan 8.190 nan 0.000 0.447 166 D N -1.135 119.140 120.400 -0.209 0.000 2.117 166 D HA -0.197 4.443 4.640 0.000 0.000 0.197 166 D C 1.970 178.065 176.300 -0.342 0.000 0.987 166 D CA 1.443 55.252 54.000 -0.319 0.000 0.829 166 D CB -0.250 40.282 40.800 -0.446 0.000 0.961 166 D HN 0.615 nan 8.370 nan 0.000 0.460 167 W N 1.445 122.657 121.300 -0.146 0.000 2.402 167 W HA -0.012 4.648 4.660 0.000 0.000 0.286 167 W C 2.583 178.988 176.519 -0.190 0.000 1.221 167 W CA 0.734 57.975 57.345 -0.174 0.000 1.257 167 W CB -0.052 29.286 29.460 -0.203 0.000 1.120 167 W HN -0.066 nan 8.180 nan 0.000 0.551 168 A N 0.137 122.976 122.820 0.032 0.000 1.902 168 A HA -0.173 4.147 4.320 0.000 0.000 0.217 168 A C 1.893 179.444 177.584 -0.056 0.000 1.181 168 A CA 1.354 53.366 52.037 -0.043 0.000 0.623 168 A CB -0.929 18.014 19.000 -0.095 0.000 0.818 168 A HN 0.291 nan 8.150 nan 0.000 0.443 169 L N -0.406 120.763 121.223 -0.090 0.000 2.109 169 L HA -0.120 4.220 4.340 0.000 0.000 0.207 169 L C 1.793 178.617 176.870 -0.076 0.000 1.086 169 L CA 0.942 55.723 54.840 -0.098 0.000 0.760 169 L CB -0.509 41.468 42.059 -0.137 0.000 0.910 169 L HN 0.348 nan 8.230 nan 0.000 0.437 170 N N -0.029 118.625 118.700 -0.077 0.000 2.515 170 N HA 0.000 4.740 4.740 0.000 0.000 0.185 170 N C 1.470 177.029 175.510 0.081 0.000 1.109 170 N CA 0.828 53.856 53.050 -0.037 0.000 0.903 170 N CB 0.295 38.676 38.487 -0.178 0.000 0.969 170 N HN 0.367 nan 8.380 nan 0.000 0.450 171 L N -0.048 121.219 121.223 0.073 0.000 2.693 171 L HA 0.240 4.580 4.340 0.000 0.000 0.235 171 L C 1.717 178.587 176.870 0.001 0.000 1.127 171 L CA -0.016 54.851 54.840 0.044 0.000 0.914 171 L CB 0.149 42.194 42.059 -0.023 0.000 1.193 171 L HN -0.005 nan 8.230 nan 0.000 0.502 172 L N 0.172 121.387 121.223 -0.013 0.000 2.081 172 L HA -0.229 4.111 4.340 0.000 0.000 0.212 172 L C 1.290 178.150 176.870 -0.017 0.000 1.080 172 L CA 1.259 56.084 54.840 -0.024 0.000 0.754 172 L CB -0.275 41.764 42.059 -0.034 0.000 0.893 172 L HN 0.355 nan 8.230 nan 0.000 0.433 173 D N -1.757 118.638 120.400 -0.009 0.000 2.328 173 D HA 0.008 4.648 4.640 0.000 0.000 0.221 173 D C 1.556 177.857 176.300 0.003 0.000 1.072 173 D CA 0.467 54.462 54.000 -0.007 0.000 0.850 173 D CB 0.636 41.431 40.800 -0.008 0.000 0.922 173 D HN 0.275 nan 8.370 nan 0.000 0.516 174 T N -0.420 114.140 114.554 0.011 0.000 3.138 174 T HA 0.259 4.609 4.350 0.000 0.000 0.245 174 T C 0.965 175.676 174.700 0.018 0.000 0.982 174 T CA 0.081 62.194 62.100 0.022 0.000 1.134 174 T CB 0.499 69.396 68.868 0.048 0.000 1.032 174 T HN 0.111 nan 8.240 nan 0.000 0.442 175 A N 1.525 124.353 122.820 0.013 0.000 2.332 175 A HA 0.494 4.814 4.320 0.000 0.000 0.258 175 A C 1.458 179.036 177.584 -0.010 0.000 1.087 175 A CA -0.294 51.748 52.037 0.008 0.000 0.802 175 A CB 0.327 19.322 19.000 -0.008 0.000 1.042 175 A HN 0.411 nan 8.150 nan 0.000 0.489 176 R N -0.566 119.924 120.500 -0.015 0.000 2.073 176 R HA 0.000 4.340 4.340 0.000 0.000 0.229 176 R C 0.284 176.564 176.300 -0.032 0.000 1.120 176 R CA 1.473 57.557 56.100 -0.026 0.000 0.967 176 R CB 0.056 30.336 30.300 -0.033 0.000 0.862 176 R HN 0.643 nan 8.270 nan 0.000 0.436 177 R N -0.009 120.469 120.500 -0.036 0.000 2.579 177 R HA 0.327 4.667 4.340 0.000 0.000 0.260 177 R C -1.887 174.387 176.300 -0.044 0.000 1.103 177 R CA -0.486 55.590 56.100 -0.041 0.000 0.942 177 R CB 1.172 31.444 30.300 -0.046 0.000 1.251 177 R HN 0.031 nan 8.270 nan 0.000 0.450 178 I N 3.074 123.618 120.570 -0.044 0.000 2.441 178 I HA 0.455 4.625 4.170 0.000 0.000 0.295 178 I C -0.376 175.718 176.117 -0.038 0.000 0.994 178 I CA -0.496 60.775 61.300 -0.049 0.000 1.144 178 I CB 2.122 40.090 38.000 -0.054 0.000 1.314 178 I HN 0.593 nan 8.210 nan 0.000 0.445 179 T N 6.938 121.470 114.554 -0.037 0.000 2.847 179 T HA 0.453 4.803 4.350 0.000 0.000 0.291 179 T C -0.590 174.099 174.700 -0.017 0.000 0.998 179 T CA -0.376 61.708 62.100 -0.026 0.000 0.967 179 T CB 1.483 70.332 68.868 -0.032 0.000 0.954 179 T HN 0.302 nan 8.240 nan 0.000 0.441 180 L N 6.326 127.551 121.223 0.004 0.000 2.296 180 L HA 0.802 5.142 4.340 0.000 0.000 0.286 180 L C -0.727 176.201 176.870 0.098 0.000 1.023 180 L CA -0.685 54.181 54.840 0.042 0.000 0.812 180 L CB 0.628 42.699 42.059 0.019 0.000 1.223 180 L HN 0.717 nan 8.230 nan 0.000 0.421 181 I N 1.251 121.890 120.570 0.115 0.000 2.785 181 I HA 0.704 4.874 4.170 0.000 0.000 0.302 181 I C -1.498 174.735 176.117 0.195 0.000 1.069 181 I CA -0.715 60.651 61.300 0.110 0.000 1.045 181 I CB 2.216 40.237 38.000 0.035 0.000 1.236 181 I HN 0.781 nan 8.210 nan 0.000 0.429 182 H N 2.977 122.022 119.070 -0.042 0.000 3.029 182 H HA 0.415 4.971 4.556 -0.000 0.000 0.358 182 H C -0.013 175.206 175.328 -0.181 0.000 1.129 182 H CA -0.981 54.987 56.048 -0.134 0.000 1.230 182 H CB 1.950 31.506 29.762 -0.344 0.000 1.827 182 H HN 0.746 nan 8.280 nan 0.000 0.530 183 R N 2.653 122.779 120.500 -0.624 0.000 2.285 183 R HA 0.117 4.457 4.340 0.000 0.000 0.213 183 R C -0.250 175.695 176.300 -0.591 0.000 1.068 183 R CA 0.673 56.456 56.100 -0.529 0.000 1.004 183 R CB 0.254 30.342 30.300 -0.354 0.000 0.873 183 R HN 0.278 nan 8.270 nan 0.000 0.467 184 R N 0.327 120.276 120.500 -0.917 0.000 2.664 184 R HA 0.260 4.600 4.340 0.000 0.000 0.286 184 R C -2.094 173.990 176.300 -0.359 0.000 0.967 184 R CA -2.474 53.332 56.100 -0.490 0.000 0.933 184 R CB 1.505 31.607 30.300 -0.330 0.000 1.146 184 R HN -0.145 nan 8.270 nan 0.000 0.468 185 P HA -0.160 nan 4.420 nan 0.000 0.215 185 P C -0.399 176.788 177.300 -0.187 0.000 1.153 185 P CA 1.402 64.397 63.100 -0.175 0.000 0.853 185 P CB 0.356 31.997 31.700 -0.098 0.000 0.788 186 Q N -1.482 118.236 119.800 -0.136 0.000 2.274 186 Q HA 0.457 4.797 4.340 0.000 0.000 0.260 186 Q C -0.643 175.296 176.000 -0.101 0.000 0.974 186 Q CA -0.486 55.265 55.803 -0.086 0.000 0.876 186 Q CB 0.474 29.209 28.738 -0.004 0.000 1.297 186 Q HN -0.021 nan 8.270 nan 0.000 0.446 187 F N 0.863 120.842 119.950 0.049 0.000 2.389 187 F HA 0.366 4.893 4.527 -0.000 0.000 0.337 187 F C 0.871 176.648 175.800 -0.039 0.000 1.112 187 F CA -0.207 57.775 58.000 -0.031 0.000 1.192 187 F CB 0.899 39.858 39.000 -0.068 0.000 1.185 187 F HN 0.267 nan 8.300 nan 0.000 0.552 188 R N 2.065 122.625 120.500 0.101 0.000 3.026 188 R HA 0.568 4.908 4.340 0.000 0.000 0.317 188 R C -0.547 175.777 176.300 0.041 0.000 1.278 188 R CA -0.345 55.790 56.100 0.058 0.000 1.407 188 R CB 0.680 31.005 30.300 0.042 0.000 1.368 188 R HN 0.672 nan 8.270 nan 0.000 0.612 189 A N 0.031 122.882 122.820 0.051 0.000 2.373 189 A HA 0.338 4.658 4.320 0.000 0.000 0.291 189 A C -0.525 177.087 177.584 0.046 0.000 1.171 189 A CA -0.633 51.423 52.037 0.032 0.000 0.922 189 A CB 0.432 19.431 19.000 -0.003 0.000 1.400 189 A HN 0.480 nan 8.150 nan 0.000 0.474 190 H N 0.410 119.458 119.070 -0.036 0.000 2.972 190 H HA -0.040 4.516 4.556 0.000 0.000 0.343 190 H C 1.323 176.634 175.328 -0.028 0.000 1.054 190 H CA 1.096 57.125 56.048 -0.031 0.000 1.412 190 H CB 0.974 30.704 29.762 -0.054 0.000 1.385 190 H HN 0.876 nan 8.280 nan 0.000 0.600 191 E N 4.289 124.392 120.200 -0.162 0.000 2.118 191 E HA -0.188 4.162 4.350 0.000 0.000 0.195 191 E C 1.570 178.253 176.600 0.138 0.000 0.992 191 E CA 1.331 57.720 56.400 -0.017 0.000 0.804 191 E CB -0.168 29.466 29.700 -0.111 0.000 0.741 191 E HN 0.703 nan 8.360 nan 0.000 0.458 192 A N 0.619 123.681 122.820 0.404 0.000 1.930 192 A HA -0.079 4.241 4.320 0.000 0.000 0.217 192 A C 2.478 180.096 177.584 0.056 0.000 1.175 192 A CA 1.612 53.755 52.037 0.178 0.000 0.627 192 A CB -0.455 18.593 19.000 0.080 0.000 0.815 192 A HN 0.332 nan 8.150 nan 0.000 0.443 193 S N -0.405 115.331 115.700 0.060 0.000 2.387 193 S HA -0.092 4.378 4.470 0.000 0.000 0.226 193 S C 1.862 176.424 174.600 -0.063 0.000 1.026 193 S CA 1.289 59.464 58.200 -0.042 0.000 0.972 193 S CB -0.341 62.822 63.200 -0.061 0.000 0.814 193 S HN 0.342 nan 8.310 nan 0.000 0.477 194 V N 2.166 122.065 119.914 -0.026 0.000 2.343 194 V HA -0.180 3.940 4.120 0.000 0.000 0.247 194 V C 2.234 178.304 176.094 -0.040 0.000 1.051 194 V CA 1.580 63.849 62.300 -0.051 0.000 1.036 194 V CB -0.557 31.277 31.823 0.017 0.000 0.654 194 V HN 0.427 nan 8.190 nan 0.000 0.451 195 K N -0.092 120.302 120.400 -0.010 0.000 2.057 195 K HA -0.236 4.084 4.320 0.000 0.000 0.207 195 K C 2.226 178.812 176.600 -0.022 0.000 1.049 195 K CA 1.694 57.978 56.287 -0.005 0.000 0.931 195 K CB -0.173 32.332 32.500 0.008 0.000 0.714 195 K HN 0.354 nan 8.250 nan 0.000 0.440 196 E N 1.156 121.333 120.200 -0.039 0.000 2.110 196 E HA -0.111 4.239 4.350 0.000 0.000 0.193 196 E C 0.651 177.213 176.600 -0.064 0.000 0.988 196 E CA 0.514 56.883 56.400 -0.052 0.000 0.804 196 E CB -0.122 29.536 29.700 -0.070 0.000 0.745 196 E HN 0.059 nan 8.360 nan 0.000 0.458 200 A N 1.762 124.584 122.820 0.002 0.000 1.902 200 A HA -0.207 4.113 4.320 0.000 0.000 0.217 200 A C 1.982 179.571 177.584 0.009 0.000 1.181 200 A CA 1.860 53.892 52.037 -0.009 0.000 0.623 200 A CB -1.032 17.951 19.000 -0.027 0.000 0.818 200 A HN 0.593 nan 8.150 nan 0.000 0.443 201 H N -0.405 118.638 119.070 -0.046 0.000 2.326 201 H HA -0.123 4.433 4.556 0.000 0.000 0.301 201 H C 2.068 177.384 175.328 -0.019 0.000 1.081 201 H CA 1.798 57.826 56.048 -0.033 0.000 1.334 201 H CB -0.140 29.607 29.762 -0.026 0.000 1.385 201 H HN 0.558 nan 8.280 nan 0.000 0.504 202 E N 1.340 121.590 120.200 0.082 0.000 2.160 202 E HA -0.171 4.179 4.350 0.000 0.000 0.195 202 E C 1.391 177.964 176.600 -0.044 0.000 0.991 202 E CA 1.090 57.508 56.400 0.030 0.000 0.810 202 E CB -0.060 29.677 29.700 0.062 0.000 0.742 202 E HN 0.701 nan 8.360 nan 0.000 0.466 203 E N -0.900 119.272 120.200 -0.047 0.000 2.502 203 E HA 0.076 4.426 4.350 0.000 0.000 0.194 203 E C 0.916 177.468 176.600 -0.080 0.000 1.062 203 E CA 0.384 56.754 56.400 -0.051 0.000 0.867 203 E CB 0.087 29.766 29.700 -0.036 0.000 0.888 203 E HN 0.430 nan 8.360 nan 0.000 0.510 204 G N 2.117 110.835 108.800 -0.137 0.000 2.147 204 G HA2 -0.345 3.615 3.960 0.000 0.000 0.244 204 G HA3 -0.345 3.615 3.960 0.000 0.000 0.244 204 G C 0.793 175.624 174.900 -0.115 0.000 1.005 204 G CA 0.364 45.370 45.100 -0.157 0.000 0.713 204 G HN 0.257 nan 8.290 nan 0.000 0.515 205 R N -0.600 119.844 120.500 -0.095 0.000 2.193 205 R HA 0.343 4.683 4.340 0.000 0.000 0.213 205 R C 1.314 177.578 176.300 -0.059 0.000 1.055 205 R CA 1.477 57.538 56.100 -0.064 0.000 0.995 205 R CB -0.040 30.231 30.300 -0.049 0.000 0.893 205 R HN 0.884 nan 8.270 nan 0.000 0.459 206 L N -3.161 118.022 121.223 -0.067 0.000 2.869 206 L HA 0.533 4.873 4.340 0.000 0.000 0.265 206 L C -1.743 175.120 176.870 -0.011 0.000 1.011 206 L CA -1.311 53.507 54.840 -0.037 0.000 0.913 206 L CB 1.986 44.033 42.059 -0.021 0.000 1.490 206 L HN -0.350 nan 8.230 nan 0.000 0.410 207 E N 0.881 121.088 120.200 0.012 0.000 2.249 207 E HA 0.669 5.019 4.350 0.000 0.000 0.280 207 E C -1.109 175.563 176.600 0.121 0.000 1.016 207 E CA -0.304 56.134 56.400 0.063 0.000 0.830 207 E CB 2.084 31.785 29.700 0.002 0.000 1.081 207 E HN 0.488 nan 8.360 nan 0.000 0.395 208 V N 4.683 124.725 119.914 0.212 0.000 2.482 208 V HA 0.370 4.490 4.120 0.000 0.000 0.295 208 V C -0.868 175.217 176.094 -0.014 0.000 1.026 208 V CA -0.668 61.685 62.300 0.089 0.000 0.856 208 V CB 0.923 32.740 31.823 -0.010 0.000 1.001 208 V HN 0.486 nan 8.190 nan 0.000 0.424 209 L N 5.372 126.540 121.223 -0.091 0.000 2.343 209 L HA 0.850 5.190 4.340 0.000 0.000 0.278 209 L C -0.095 176.700 176.870 -0.125 0.000 0.996 209 L CA -0.271 54.369 54.840 -0.334 0.000 0.831 209 L CB 2.174 43.672 42.059 -0.934 0.000 1.232 209 L HN 0.790 nan 8.230 nan 0.000 0.413 210 T N 0.028 114.605 114.554 0.038 0.000 2.956 210 T HA 0.582 4.932 4.350 0.000 0.000 0.312 210 T C -3.010 171.672 174.700 -0.030 0.000 1.151 210 T CA -1.751 60.359 62.100 0.017 0.000 1.024 210 T CB 2.385 71.134 68.868 -0.199 0.000 1.140 210 T HN 0.291 nan 8.240 nan 0.000 0.473 211 P HA 0.411 nan 4.420 nan 0.000 0.288 211 P C -1.587 175.456 177.300 -0.429 0.000 1.363 211 P CA -0.347 62.554 63.100 -0.332 0.000 0.837 211 P CB -0.045 31.445 31.700 -0.350 0.000 0.981 212 Y N 0.841 120.903 120.300 -0.397 0.000 2.509 212 Y HA 0.482 5.032 4.550 -0.000 0.000 0.341 212 Y C 0.926 176.567 175.900 -0.432 0.000 1.038 212 Y CA -0.562 57.294 58.100 -0.406 0.000 1.089 212 Y CB 2.370 40.678 38.460 -0.254 0.000 1.241 212 Y HN 0.334 nan 8.280 nan 0.000 0.468 213 E N 1.044 120.923 120.200 -0.534 0.000 2.392 213 E HA 0.409 4.759 4.350 0.000 0.000 0.269 213 E C -1.829 174.608 176.600 -0.271 0.000 0.924 213 E CA -1.367 54.762 56.400 -0.453 0.000 0.784 213 E CB 2.835 32.178 29.700 -0.594 0.000 1.292 213 E HN 0.346 nan 8.360 nan 0.000 0.447 214 L N 2.100 123.309 121.223 -0.024 0.000 2.281 214 L HA 0.250 4.590 4.340 0.000 0.000 0.285 214 L C 0.921 177.945 176.870 0.257 0.000 1.074 214 L CA 0.347 55.254 54.840 0.113 0.000 0.817 214 L CB 0.719 42.838 42.059 0.101 0.000 1.168 214 L HN 0.495 nan 8.230 nan 0.000 0.434 215 R N 4.119 124.825 120.500 0.344 0.000 2.075 215 R HA 0.262 4.602 4.340 0.000 0.000 0.220 215 R C -0.210 176.208 176.300 0.196 0.000 1.118 215 R CA 1.188 57.495 56.100 0.346 0.000 0.986 215 R CB 0.268 30.766 30.300 0.330 0.000 0.884 215 R HN 0.809 nan 8.270 nan 0.000 0.439 216 R N -2.061 118.544 120.500 0.176 0.000 2.709 216 R HA 0.404 4.744 4.340 0.000 0.000 0.270 216 R C -1.767 174.625 176.300 0.152 0.000 1.038 216 R CA -0.969 55.220 56.100 0.148 0.000 0.872 216 R CB 1.168 31.543 30.300 0.124 0.000 1.259 216 R HN -0.102 nan 8.270 nan 0.000 0.473 217 V N 1.500 121.512 119.914 0.164 0.000 2.495 217 V HA 0.456 4.576 4.120 0.000 0.000 0.298 217 V C -0.438 175.763 176.094 0.177 0.000 1.031 217 V CA -0.683 61.711 62.300 0.155 0.000 0.871 217 V CB 1.705 33.631 31.823 0.172 0.000 0.988 217 V HN 0.693 nan 8.190 nan 0.000 0.432 218 E N 2.600 122.860 120.200 0.100 0.000 2.256 218 E HA 0.835 5.185 4.350 0.000 0.000 0.267 218 E C -0.032 176.473 176.600 -0.159 0.000 0.892 218 E CA -0.532 55.923 56.400 0.092 0.000 0.775 218 E CB 2.900 32.684 29.700 0.140 0.000 1.207 218 E HN 0.899 nan 8.360 nan 0.000 0.420 219 G N 1.158 109.841 108.800 -0.196 0.000 2.495 219 G HA2 0.325 4.285 3.960 0.000 0.000 0.294 219 G HA3 0.325 4.285 3.960 0.000 0.000 0.294 219 G C -0.840 174.101 174.900 0.067 0.000 1.397 219 G CA -0.381 44.485 45.100 -0.390 0.000 0.790 219 G HN 0.441 nan 8.290 nan 0.000 0.486 220 D N -1.155 119.293 120.400 0.081 0.000 2.928 220 D HA 0.113 4.753 4.640 0.000 0.000 0.265 220 D C 1.536 178.011 176.300 0.290 0.000 1.542 220 D CA 0.949 55.064 54.000 0.192 0.000 1.133 220 D CB -0.091 40.773 40.800 0.106 0.000 1.057 220 D HN 0.584 nan 8.370 nan 0.000 0.331 221 E N -0.558 119.757 120.200 0.192 0.000 2.476 221 E HA 0.292 4.642 4.350 0.000 0.000 0.199 221 E C 0.364 177.099 176.600 0.226 0.000 1.021 221 E CA -0.228 56.293 56.400 0.202 0.000 0.907 221 E CB 0.805 30.567 29.700 0.103 0.000 0.974 221 E HN 0.058 nan 8.360 nan 0.000 0.489 222 R N 0.238 120.807 120.500 0.116 0.000 2.752 222 R HA 0.378 4.718 4.340 0.000 0.000 0.271 222 R C -1.108 174.949 176.300 -0.406 0.000 1.026 222 R CA -0.900 55.180 56.100 -0.034 0.000 0.901 222 R CB 2.183 32.466 30.300 -0.029 0.000 1.243 222 R HN -0.109 nan 8.270 nan 0.000 0.463 223 V N 2.279 121.919 119.914 -0.456 0.000 2.673 223 V HA 0.034 4.154 4.120 0.000 0.000 0.303 223 V C 1.135 177.053 176.094 -0.294 0.000 1.046 223 V CA 0.983 62.975 62.300 -0.512 0.000 1.126 223 V CB 0.845 32.507 31.823 -0.268 0.000 0.934 223 V HN 0.739 nan 8.190 nan 0.000 0.487 224 R N 1.652 122.009 120.500 -0.239 0.000 2.561 224 R HA 0.210 4.550 4.340 0.000 0.000 0.213 224 R C -0.763 175.296 176.300 -0.401 0.000 0.885 224 R CA -0.001 55.971 56.100 -0.214 0.000 1.002 224 R CB 0.811 31.113 30.300 0.004 0.000 1.432 224 R HN 0.644 nan 8.270 nan 0.000 0.651 225 W N -0.072 121.168 121.300 -0.099 0.000 3.047 225 W HA 0.707 5.367 4.660 -0.000 0.000 0.341 225 W C -1.245 175.255 176.519 -0.032 0.000 1.225 225 W CA -0.697 56.621 57.345 -0.046 0.000 1.150 225 W CB 1.503 30.949 29.460 -0.023 0.000 1.470 225 W HN -0.088 nan 8.180 nan 0.000 0.578 226 A N 0.766 123.747 122.820 0.269 0.000 2.520 226 A HA 0.805 5.125 4.320 0.000 0.000 0.298 226 A C -2.049 175.657 177.584 0.203 0.000 1.051 226 A CA -0.728 51.417 52.037 0.180 0.000 0.690 226 A CB 1.358 20.423 19.000 0.108 0.000 1.281 226 A HN 0.444 nan 8.150 nan 0.000 0.402 227 V N 2.497 122.521 119.914 0.184 0.000 2.384 227 V HA 0.634 4.754 4.120 0.000 0.000 0.287 227 V C 0.106 176.336 176.094 0.227 0.000 1.020 227 V CA -0.371 62.045 62.300 0.193 0.000 0.850 227 V CB 1.225 33.147 31.823 0.164 0.000 0.987 227 V HN 1.211 nan 8.190 nan 0.000 0.436 228 V N 2.905 122.966 119.914 0.246 0.000 3.046 228 V HA 0.910 5.030 4.120 0.000 0.000 0.316 228 V C -0.867 175.459 176.094 0.388 0.000 1.104 228 V CA -0.954 61.506 62.300 0.267 0.000 1.006 228 V CB 1.967 33.909 31.823 0.197 0.000 1.058 228 V HN 0.833 nan 8.190 nan 0.000 0.440 229 F N -0.425 119.641 119.950 0.194 0.000 2.619 229 F HA 0.597 5.124 4.527 0.000 0.000 0.308 229 F C -0.603 175.030 175.800 -0.277 0.000 1.097 229 F CA -0.963 57.072 58.000 0.058 0.000 0.953 229 F CB 1.383 40.396 39.000 0.022 0.000 1.287 229 F HN 0.905 nan 8.300 nan 0.000 0.446 230 H N 3.427 122.144 119.070 -0.588 0.000 2.955 230 H HA 0.136 4.692 4.556 0.000 0.000 0.290 230 H C 0.275 175.421 175.328 -0.304 0.000 1.047 230 H CA 0.328 55.786 56.048 -0.983 0.000 1.484 230 H CB 0.813 30.192 29.762 -0.640 0.000 1.501 230 H HN 0.825 nan 8.280 nan 0.000 0.521 231 N N 3.214 121.769 118.700 -0.242 0.000 2.471 231 N HA -0.069 4.671 4.740 0.000 0.000 0.205 231 N C 0.422 176.032 175.510 0.166 0.000 1.251 231 N CA 0.296 53.398 53.050 0.086 0.000 0.843 231 N CB 0.333 38.780 38.487 -0.066 0.000 1.044 231 N HN 0.540 nan 8.380 nan 0.000 0.461 232 Q N -0.834 119.166 119.800 0.332 0.000 2.631 232 Q HA 0.075 4.415 4.340 0.000 0.000 0.220 232 Q C 1.494 177.490 176.000 -0.008 0.000 0.819 232 Q CA 1.756 57.654 55.803 0.159 0.000 0.914 232 Q CB -0.377 28.497 28.738 0.225 0.000 1.248 232 Q HN 0.590 nan 8.270 nan 0.000 0.629 233 T N -1.085 113.327 114.554 -0.236 0.000 3.088 233 T HA -0.015 4.335 4.350 0.000 0.000 0.259 233 T C 0.830 175.480 174.700 -0.084 0.000 1.122 233 T CA 0.536 62.480 62.100 -0.260 0.000 1.095 233 T CB 0.235 68.813 68.868 -0.484 0.000 0.930 233 T HN 0.076 nan 8.240 nan 0.000 0.508 234 Q N 0.189 120.010 119.800 0.035 0.000 2.348 234 Q HA -0.187 4.153 4.340 0.000 0.000 0.221 234 Q C 0.051 176.100 176.000 0.083 0.000 0.735 234 Q CA 1.224 57.080 55.803 0.090 0.000 1.351 234 Q CB -1.816 26.918 28.738 -0.006 0.000 1.640 234 Q HN 0.941 nan 8.270 nan 0.000 0.667 235 E N 1.056 121.294 120.200 0.063 0.000 2.415 235 E HA 0.099 4.449 4.350 0.000 0.000 0.263 235 E C -0.337 176.371 176.600 0.180 0.000 0.995 235 E CA 0.309 56.761 56.400 0.086 0.000 0.915 235 E CB 0.533 30.273 29.700 0.067 0.000 0.951 235 E HN 0.112 nan 8.360 nan 0.000 0.449 236 E N 2.734 123.033 120.200 0.165 0.000 2.250 236 E HA 0.454 4.804 4.350 0.000 0.000 0.269 236 E C -0.944 175.782 176.600 0.210 0.000 1.018 236 E CA -0.962 55.567 56.400 0.215 0.000 0.873 236 E CB 1.599 31.387 29.700 0.146 0.000 1.134 236 E HN 0.265 nan 8.360 nan 0.000 0.403 237 L N 0.799 122.163 121.223 0.235 0.000 2.505 237 L HA 0.516 4.856 4.340 0.000 0.000 0.266 237 L C -1.648 175.333 176.870 0.185 0.000 0.954 237 L CA -0.375 54.583 54.840 0.197 0.000 0.852 237 L CB 1.732 43.918 42.059 0.211 0.000 1.282 237 L HN 0.574 nan 8.230 nan 0.000 0.403 238 A N 6.089 129.012 122.820 0.171 0.000 2.274 238 A HA 0.757 5.077 4.320 0.000 0.000 0.309 238 A C -1.021 176.739 177.584 0.293 0.000 1.226 238 A CA -0.375 51.795 52.037 0.221 0.000 0.853 238 A CB 0.204 19.300 19.000 0.159 0.000 1.146 238 A HN 0.720 nan 8.150 nan 0.000 0.518 239 L N 2.122 123.517 121.223 0.286 0.000 2.322 239 L HA 0.408 4.748 4.340 0.000 0.000 0.281 239 L C 0.461 177.376 176.870 0.074 0.000 1.014 239 L CA -0.436 54.507 54.840 0.172 0.000 0.815 239 L CB 1.859 43.963 42.059 0.075 0.000 1.247 239 L HN 0.855 nan 8.230 nan 0.000 0.421 240 E N 4.052 124.117 120.200 -0.224 0.000 2.129 240 E HA 0.408 4.758 4.350 0.000 0.000 0.283 240 E C -1.157 175.171 176.600 -0.454 0.000 1.080 240 E CA -0.491 55.411 56.400 -0.830 0.000 0.867 240 E CB 0.908 30.009 29.700 -0.998 0.000 1.056 240 E HN 0.443 nan 8.360 nan 0.000 0.404 241 V N 1.544 121.217 119.914 -0.402 0.000 3.049 241 V HA 0.360 4.480 4.120 0.000 0.000 0.309 241 V C -0.027 175.947 176.094 -0.199 0.000 1.148 241 V CA -0.787 61.380 62.300 -0.221 0.000 0.990 241 V CB 2.105 33.863 31.823 -0.107 0.000 1.039 241 V HN 0.624 nan 8.190 nan 0.000 0.430 242 D N 1.626 121.955 120.400 -0.119 0.000 2.346 242 D HA 0.437 5.077 4.640 0.000 0.000 0.206 242 D C 0.645 176.948 176.300 0.005 0.000 1.001 242 D CA 1.438 55.391 54.000 -0.079 0.000 0.871 242 D CB 1.451 42.217 40.800 -0.057 0.000 0.943 242 D HN 0.984 nan 8.370 nan 0.000 0.518 243 A N 0.430 123.284 122.820 0.056 0.000 2.549 243 A HA 0.538 4.858 4.320 0.000 0.000 0.297 243 A C -1.242 176.423 177.584 0.135 0.000 1.061 243 A CA -0.537 51.616 52.037 0.193 0.000 0.690 243 A CB 2.082 21.304 19.000 0.369 0.000 1.287 243 A HN -0.089 nan 8.150 nan 0.000 0.402 244 V N 2.446 122.457 119.914 0.162 0.000 2.376 244 V HA 0.430 4.550 4.120 0.000 0.000 0.287 244 V C -0.972 175.177 176.094 0.092 0.000 1.015 244 V CA -0.371 61.972 62.300 0.072 0.000 0.834 244 V CB 1.211 33.051 31.823 0.028 0.000 1.001 244 V HN 0.782 nan 8.190 nan 0.000 0.428 245 L N 7.628 128.855 121.223 0.007 0.000 2.277 245 L HA 0.595 4.935 4.340 0.000 0.000 0.284 245 L C -0.354 176.453 176.870 -0.104 0.000 1.028 245 L CA 0.153 54.952 54.840 -0.067 0.000 0.835 245 L CB 0.781 42.675 42.059 -0.274 0.000 1.215 245 L HN 0.527 nan 8.230 nan 0.000 0.425 246 I N 6.751 127.223 120.570 -0.163 0.000 2.291 246 I HA 0.207 4.377 4.170 0.000 0.000 0.292 246 I C -0.289 175.815 176.117 -0.021 0.000 1.064 246 I CA 0.005 61.235 61.300 -0.116 0.000 1.269 246 I CB 0.508 38.368 38.000 -0.233 0.000 1.418 246 I HN 0.510 nan 8.210 nan 0.000 0.485 247 L N 7.073 128.301 121.223 0.008 0.000 2.637 247 L HA 0.427 4.767 4.340 0.000 0.000 0.241 247 L C 0.799 177.683 176.870 0.024 0.000 1.398 247 L CA -0.055 54.794 54.840 0.016 0.000 0.895 247 L CB 0.924 43.005 42.059 0.036 0.000 1.183 247 L HN 0.678 nan 8.230 nan 0.000 0.497 248 A N 0.718 123.559 122.820 0.036 0.000 2.577 248 A HA 0.679 4.999 4.320 0.000 0.000 0.280 248 A C 1.050 178.653 177.584 0.031 0.000 1.331 248 A CA 0.200 52.271 52.037 0.056 0.000 0.935 248 A CB -0.107 18.950 19.000 0.095 0.000 1.082 248 A HN 0.699 nan 8.150 nan 0.000 0.525 249 G N -1.213 107.563 108.800 -0.041 0.000 2.685 249 G HA2 -0.085 3.875 3.960 0.000 0.000 0.387 249 G HA3 -0.085 3.875 3.960 0.000 0.000 0.387 249 G C -0.736 174.079 174.900 -0.142 0.000 1.324 249 G CA -0.535 44.542 45.100 -0.037 0.000 0.878 249 G HN 0.449 nan 8.290 nan 0.000 0.527 250 Y N -0.497 119.883 120.300 0.133 0.000 2.549 250 Y HA 0.757 5.307 4.550 0.000 0.000 0.339 250 Y C 1.068 177.108 175.900 0.234 0.000 1.053 250 Y CA -0.249 57.968 58.100 0.197 0.000 1.105 250 Y CB 1.839 40.433 38.460 0.223 0.000 1.258 250 Y HN 0.802 nan 8.280 nan 0.000 0.478 251 I N -1.102 119.714 120.570 0.411 0.000 3.002 251 I HA 0.876 5.046 4.170 0.000 0.000 0.310 251 I C -0.737 175.469 176.117 0.148 0.000 1.087 251 I CA -0.953 60.481 61.300 0.224 0.000 1.017 251 I CB 2.547 40.620 38.000 0.122 0.000 1.226 251 I HN 0.580 nan 8.210 nan 0.000 0.443 252 T N 0.451 114.983 114.554 -0.037 0.000 2.885 252 T HA 0.614 4.964 4.350 0.000 0.000 0.285 252 T C -0.674 173.953 174.700 -0.121 0.000 1.019 252 T CA -0.900 61.070 62.100 -0.216 0.000 1.010 252 T CB 1.855 70.465 68.868 -0.430 0.000 1.022 252 T HN 0.757 nan 8.240 nan 0.000 0.466 253 K N 1.994 122.321 120.400 -0.121 0.000 2.471 253 K HA 0.361 4.681 4.320 0.000 0.000 0.252 253 K C 0.336 176.865 176.600 -0.119 0.000 0.938 253 K CA -0.898 55.335 56.287 -0.090 0.000 0.796 253 K CB 2.482 34.950 32.500 -0.052 0.000 1.161 253 K HN 0.388 nan 8.250 nan 0.000 0.425 254 L N 3.205 124.353 121.223 -0.124 0.000 2.042 254 L HA -0.154 4.186 4.340 0.000 0.000 0.210 254 L C 1.192 177.952 176.870 -0.184 0.000 1.076 254 L CA 2.763 57.509 54.840 -0.157 0.000 0.749 254 L CB -0.761 41.212 42.059 -0.142 0.000 0.893 254 L HN 1.092 nan 8.230 nan 0.000 0.432 255 G N -0.948 107.768 108.800 -0.139 0.000 2.651 255 G HA2 -0.392 3.568 3.960 0.000 0.000 0.315 255 G HA3 -0.392 3.568 3.960 0.000 0.000 0.315 255 G C -0.988 173.801 174.900 -0.185 0.000 1.258 255 G CA 0.463 45.487 45.100 -0.126 0.000 1.002 255 G HN 0.369 nan 8.290 nan 0.000 0.551 256 P HA -0.034 nan 4.420 nan 0.000 0.220 256 P C 2.219 179.048 177.300 -0.784 0.000 1.148 256 P CA 1.591 64.557 63.100 -0.223 0.000 0.803 256 P CB -0.040 31.697 31.700 0.061 0.000 0.782 257 L N -0.555 120.034 121.223 -1.057 0.000 2.349 257 L HA -0.079 4.261 4.340 0.000 0.000 0.220 257 L C 2.091 178.490 176.870 -0.784 0.000 1.130 257 L CA 1.277 55.213 54.840 -1.506 0.000 0.791 257 L CB -0.561 40.943 42.059 -0.924 0.000 0.918 257 L HN -0.080 nan 8.230 nan 0.000 0.444 258 A N -0.839 121.701 122.820 -0.467 0.000 2.251 258 A HA 0.024 4.344 4.320 0.000 0.000 0.209 258 A C 1.231 178.729 177.584 -0.143 0.000 1.187 258 A CA 0.650 52.545 52.037 -0.236 0.000 0.823 258 A CB -0.532 18.372 19.000 -0.160 0.000 0.846 258 A HN 0.691 nan 8.150 nan 0.000 0.486 259 N N -1.733 116.869 118.700 -0.164 0.000 2.177 259 N HA 0.052 4.792 4.740 0.000 0.000 0.218 259 N C 0.093 175.764 175.510 0.269 0.000 1.182 259 N CA -0.303 52.774 53.050 0.046 0.000 0.882 259 N CB 0.266 38.804 38.487 0.084 0.000 1.052 259 N HN 0.542 nan 8.380 nan 0.000 0.519 260 W N 0.637 121.942 121.300 0.008 0.000 3.256 260 W HA 0.364 5.024 4.660 -0.000 0.000 0.269 260 W C 1.432 177.958 176.519 0.011 0.000 1.310 260 W CA 0.095 57.447 57.345 0.011 0.000 1.673 260 W CB -0.643 28.819 29.460 0.003 0.000 1.115 260 W HN 0.133 nan 8.180 nan 0.000 0.686 261 G N 0.337 109.258 108.800 0.201 0.000 2.159 261 G HA2 -0.300 3.660 3.960 0.000 0.000 0.256 261 G HA3 -0.300 3.660 3.960 0.000 0.000 0.256 261 G C 0.174 175.129 174.900 0.092 0.000 0.977 261 G CA -0.058 45.115 45.100 0.120 0.000 0.652 261 G HN 0.157 nan 8.290 nan 0.000 0.531 262 L N 0.632 121.917 121.223 0.103 0.000 2.436 262 L HA 0.613 4.953 4.340 0.000 0.000 0.265 262 L C 1.200 178.087 176.870 0.028 0.000 1.168 262 L CA -0.190 54.687 54.840 0.061 0.000 0.815 262 L CB 0.998 43.101 42.059 0.073 0.000 1.109 262 L HN 0.290 nan 8.230 nan 0.000 0.462 263 A N 4.276 127.104 122.820 0.014 0.000 2.350 263 A HA 0.562 4.882 4.320 0.000 0.000 0.293 263 A C -0.249 177.335 177.584 0.000 0.000 1.231 263 A CA -0.287 51.754 52.037 0.006 0.000 0.883 263 A CB -0.228 18.774 19.000 0.003 0.000 1.133 263 A HN 0.593 nan 8.150 nan 0.000 0.533 264 L N 1.413 122.632 121.223 -0.006 0.000 2.331 264 L HA 0.692 5.032 4.340 0.000 0.000 0.268 264 L C 0.414 177.276 176.870 -0.013 0.000 1.015 264 L CA -0.561 54.269 54.840 -0.016 0.000 0.807 264 L CB 1.676 43.716 42.059 -0.031 0.000 1.293 264 L HN 0.827 nan 8.230 nan 0.000 0.451 265 E N 1.268 121.457 120.200 -0.018 0.000 2.542 265 E HA 0.181 4.531 4.350 0.000 0.000 0.298 265 E C -1.332 175.253 176.600 -0.025 0.000 0.980 265 E CA -0.475 55.915 56.400 -0.016 0.000 0.792 265 E CB 0.607 30.302 29.700 -0.008 0.000 1.463 265 E HN 0.530 nan 8.360 nan 0.000 0.389 266 K N 3.649 124.033 120.400 -0.028 0.000 3.239 266 K HA -0.210 4.110 4.320 0.000 0.000 0.270 266 K C -0.243 176.331 176.600 -0.042 0.000 1.083 266 K CA 0.724 56.992 56.287 -0.033 0.000 0.782 266 K CB -1.396 31.085 32.500 -0.031 0.000 1.290 266 K HN 0.832 nan 8.250 nan 0.000 0.474 267 N N -1.752 116.919 118.700 -0.048 0.000 2.863 267 N HA -0.177 4.563 4.740 0.000 0.000 0.245 267 N C -0.540 174.932 175.510 -0.064 0.000 1.001 267 N CA 1.472 54.484 53.050 -0.063 0.000 0.901 267 N CB -0.368 38.079 38.487 -0.067 0.000 1.124 267 N HN 0.361 nan 8.380 nan 0.000 0.582 268 K N 0.934 121.304 120.400 -0.049 0.000 2.156 268 K HA 0.500 4.820 4.320 0.000 0.000 0.254 268 K C 0.600 177.185 176.600 -0.026 0.000 0.950 268 K CA -0.627 55.635 56.287 -0.042 0.000 0.849 268 K CB 1.492 33.967 32.500 -0.042 0.000 1.100 268 K HN 0.073 nan 8.250 nan 0.000 0.434 269 I N 2.871 123.433 120.570 -0.013 0.000 2.396 269 I HA 0.067 4.237 4.170 0.000 0.000 0.289 269 I C 0.596 176.727 176.117 0.024 0.000 1.056 269 I CA -0.153 61.149 61.300 0.004 0.000 1.365 269 I CB 0.420 38.429 38.000 0.015 0.000 1.407 269 I HN 0.162 nan 8.210 nan 0.000 0.509 270 K N 6.265 126.677 120.400 0.020 0.000 2.322 270 K HA 0.448 4.768 4.320 0.000 0.000 0.283 270 K C -0.597 176.024 176.600 0.034 0.000 1.042 270 K CA -0.349 55.959 56.287 0.035 0.000 0.958 270 K CB 1.189 33.701 32.500 0.021 0.000 0.984 270 K HN 0.493 nan 8.250 nan 0.000 0.473 271 V N -1.034 118.916 119.914 0.061 0.000 3.007 271 V HA 0.392 4.512 4.120 0.000 0.000 0.311 271 V C -0.772 175.322 176.094 -0.000 0.000 1.120 271 V CA -1.287 61.030 62.300 0.028 0.000 0.980 271 V CB 1.876 33.731 31.823 0.054 0.000 1.033 271 V HN 0.831 nan 8.190 nan 0.000 0.429 272 D N 0.488 120.863 120.400 -0.042 0.000 2.506 272 D HA 0.313 4.953 4.640 0.000 0.000 0.272 272 D C 1.356 177.576 176.300 -0.132 0.000 1.214 272 D CA 0.302 54.261 54.000 -0.068 0.000 1.067 272 D CB 0.512 41.280 40.800 -0.053 0.000 1.117 272 D HN 0.863 nan 8.370 nan 0.000 0.578 273 T N -4.078 110.385 114.554 -0.151 0.000 3.098 273 T HA -0.009 4.341 4.350 0.000 0.000 0.266 273 T C 1.124 175.704 174.700 -0.200 0.000 1.145 273 T CA 0.991 62.971 62.100 -0.199 0.000 1.092 273 T CB -1.122 67.656 68.868 -0.150 0.000 0.908 273 T HN 0.644 nan 8.240 nan 0.000 0.526 277 T N -0.875 113.518 114.554 -0.268 0.000 2.849 277 T HA 0.543 4.893 4.350 0.000 0.000 0.276 277 T C 1.502 176.119 174.700 -0.139 0.000 0.971 277 T CA 0.376 62.387 62.100 -0.147 0.000 0.949 277 T CB 0.890 69.684 68.868 -0.123 0.000 1.093 277 T HN 1.820 nan 8.240 nan 0.000 0.545 278 S N -0.518 115.138 115.700 -0.074 0.000 2.500 278 S HA 0.049 4.519 4.470 0.000 0.000 0.239 278 S C 0.664 175.233 174.600 -0.052 0.000 0.989 278 S CA 0.189 58.360 58.200 -0.048 0.000 0.951 278 S CB -0.896 62.295 63.200 -0.016 0.000 0.759 278 S HN 0.637 nan 8.310 nan 0.000 0.523 279 I N 2.739 123.258 120.570 -0.085 0.000 2.328 279 I HA 0.360 4.530 4.170 0.000 0.000 0.287 279 I C -2.702 173.326 176.117 -0.148 0.000 1.012 279 I CA -2.778 58.485 61.300 -0.062 0.000 1.195 279 I CB 1.555 39.540 38.000 -0.024 0.000 1.350 279 I HN -0.121 nan 8.210 nan 0.000 0.464 280 P HA 0.034 nan 4.420 nan 0.000 0.262 280 P C 0.871 178.039 177.300 -0.220 0.000 1.182 280 P CA 0.812 63.840 63.100 -0.120 0.000 0.761 280 P CB 0.630 32.389 31.700 0.099 0.000 0.795 281 G N 1.319 109.583 108.800 -0.894 0.000 2.213 281 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 281 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 281 G C -0.076 174.410 174.900 -0.690 0.000 0.991 281 G CA -0.153 44.313 45.100 -1.057 0.000 0.629 281 G HN 0.531 nan 8.290 nan 0.000 0.517 282 V N 1.543 121.006 119.914 -0.751 0.000 2.357 282 V HA 0.710 4.830 4.120 0.000 0.000 0.284 282 V C -0.301 175.385 176.094 -0.679 0.000 1.018 282 V CA -0.835 61.103 62.300 -0.603 0.000 0.841 282 V CB 0.866 32.429 31.823 -0.434 0.000 0.991 282 V HN 0.280 nan 8.190 nan 0.000 0.437 283 Y N 2.418 122.616 120.300 -0.171 0.000 2.587 283 Y HA 0.878 5.428 4.550 -0.000 0.000 0.337 283 Y C 0.376 176.253 175.900 -0.038 0.000 1.065 283 Y CA -0.700 57.344 58.100 -0.092 0.000 1.126 283 Y CB 2.188 40.603 38.460 -0.075 0.000 1.279 283 Y HN 0.707 nan 8.280 nan 0.000 0.489 284 A N 0.378 123.283 122.820 0.141 0.000 2.566 284 A HA 0.913 5.233 4.320 0.000 0.000 0.292 284 A C -1.314 176.349 177.584 0.131 0.000 1.112 284 A CA -0.536 51.571 52.037 0.117 0.000 0.707 284 A CB 0.961 20.010 19.000 0.081 0.000 1.302 284 A HN 1.219 nan 8.150 nan 0.000 0.409 285 C N -1.506 117.872 119.300 0.130 0.000 3.303 285 C HA 0.979 5.439 4.460 0.000 0.000 0.340 285 C C 0.503 175.566 174.990 0.121 0.000 1.274 285 C CA 0.020 59.123 59.018 0.141 0.000 1.234 285 C CB 0.861 28.699 27.740 0.163 0.000 1.532 285 C HN 3.094 nan 8.230 nan 0.000 0.483 286 G N 1.526 110.391 108.800 0.108 0.000 2.548 286 G HA2 0.003 3.963 3.960 0.000 0.000 0.208 286 G HA3 0.003 3.963 3.960 0.000 0.000 0.208 286 G C -0.139 174.777 174.900 0.028 0.000 1.308 286 G CA 0.639 45.775 45.100 0.060 0.000 0.924 286 G HN 0.970 nan 8.290 nan 0.000 0.540 287 D N -0.569 119.833 120.400 0.003 0.000 2.265 287 D HA -0.049 4.591 4.640 0.000 0.000 0.208 287 D C 2.324 178.609 176.300 -0.026 0.000 0.977 287 D CA 1.177 55.163 54.000 -0.023 0.000 0.871 287 D CB -0.011 40.775 40.800 -0.023 0.000 0.925 287 D HN 0.410 nan 8.370 nan 0.000 0.485 288 I N 0.256 120.823 120.570 -0.004 0.000 2.830 288 I HA -0.085 4.085 4.170 0.000 0.000 0.263 288 I C 0.684 176.800 176.117 -0.002 0.000 1.230 288 I CA 0.257 61.551 61.300 -0.010 0.000 1.480 288 I CB 0.067 38.071 38.000 0.007 0.000 1.095 288 I HN -0.170 nan 8.210 nan 0.000 0.455 289 V N -1.654 118.271 119.914 0.019 0.000 2.863 289 V HA 0.613 4.733 4.120 0.000 0.000 0.307 289 V C 0.092 176.176 176.094 -0.018 0.000 1.061 289 V CA -0.242 62.085 62.300 0.045 0.000 1.024 289 V CB 1.252 33.159 31.823 0.139 0.000 1.049 289 V HN 0.209 nan 8.190 nan 0.000 0.471 290 T N 3.141 117.705 114.554 0.018 0.000 2.916 290 T HA 0.798 5.148 4.350 0.000 0.000 0.298 290 T C -1.404 173.337 174.700 0.069 0.000 1.031 290 T CA -0.267 61.794 62.100 -0.066 0.000 0.993 290 T CB 1.151 69.991 68.868 -0.045 0.000 1.045 290 T HN 1.531 nan 8.240 nan 0.000 0.454 291 Y N 1.020 121.317 120.300 -0.005 0.000 2.662 291 Y HA 0.655 5.205 4.550 -0.000 0.000 0.334 291 Y C -3.255 172.644 175.900 -0.002 0.000 1.185 291 Y CA -2.596 55.502 58.100 -0.003 0.000 1.074 291 Y CB -0.304 38.155 38.460 -0.001 0.000 1.330 291 Y HN 0.424 nan 8.280 nan 0.000 0.458 292 P HA 0.314 nan 4.420 nan 0.000 0.263 292 P C 0.798 178.188 177.300 0.150 0.000 1.195 292 P CA 2.115 65.282 63.100 0.112 0.000 0.762 292 P CB 0.687 32.447 31.700 0.100 0.000 0.799 293 G N 1.782 110.598 108.800 0.027 0.000 2.194 293 G HA2 -0.243 3.717 3.960 0.000 0.000 0.236 293 G HA3 -0.243 3.717 3.960 0.000 0.000 0.236 293 G C 0.312 175.171 174.900 -0.068 0.000 0.987 293 G CA 0.029 45.151 45.100 0.037 0.000 0.635 293 G HN 0.709 nan 8.290 nan 0.000 0.520 294 K N 1.096 121.269 120.400 -0.378 0.000 2.489 294 K HA 0.523 4.843 4.320 0.000 0.000 0.278 294 K C 0.114 176.554 176.600 -0.267 0.000 1.000 294 K CA 0.219 56.120 56.287 -0.643 0.000 1.012 294 K CB 0.024 31.913 32.500 -1.018 0.000 0.903 294 K HN 0.361 nan 8.250 nan 0.000 0.485 295 L N 6.711 127.831 121.223 -0.170 0.000 2.386 295 L HA 0.455 4.795 4.340 0.000 0.000 0.271 295 L C -2.015 174.805 176.870 -0.084 0.000 0.993 295 L CA -2.178 52.605 54.840 -0.095 0.000 0.819 295 L CB 2.399 44.432 42.059 -0.044 0.000 1.294 295 L HN 0.698 nan 8.230 nan 0.000 0.414 296 P HA 0.185 nan 4.420 nan 0.000 0.226 296 P C -0.960 176.312 177.300 -0.047 0.000 1.783 296 P CA 0.169 63.234 63.100 -0.059 0.000 0.980 296 P CB -0.147 31.521 31.700 -0.053 0.000 1.967 297 L N 0.943 122.136 121.223 -0.050 0.000 2.342 297 L HA 0.430 4.770 4.340 0.000 0.000 0.271 297 L C 2.090 178.895 176.870 -0.108 0.000 1.008 297 L CA -1.140 53.668 54.840 -0.053 0.000 0.818 297 L CB 1.889 43.930 42.059 -0.030 0.000 1.296 297 L HN -0.069 nan 8.230 nan 0.000 0.427 298 I N 1.294 121.772 120.570 -0.153 0.000 2.179 298 I HA -0.241 3.929 4.170 0.000 0.000 0.242 298 I C 2.301 178.119 176.117 -0.499 0.000 1.088 298 I CA 1.269 62.346 61.300 -0.371 0.000 1.357 298 I CB -0.098 37.700 38.000 -0.336 0.000 1.051 298 I HN 0.560 nan 8.210 nan 0.000 0.409 299 V N 1.084 120.879 119.914 -0.200 0.000 2.380 299 V HA -0.272 3.848 4.120 0.000 0.000 0.251 299 V C 2.327 178.429 176.094 0.013 0.000 1.063 299 V CA 2.073 64.365 62.300 -0.014 0.000 1.055 299 V CB -0.219 31.649 31.823 0.074 0.000 0.657 299 V HN 0.389 nan 8.190 nan 0.000 0.455 300 L N 1.115 122.329 121.223 -0.015 0.000 2.109 300 L HA 0.210 4.550 4.340 0.000 0.000 0.207 300 L C 2.383 179.283 176.870 0.051 0.000 1.086 300 L CA 2.290 57.158 54.840 0.046 0.000 0.760 300 L CB -1.423 40.666 42.059 0.050 0.000 0.910 300 L HN 0.308 nan 8.230 nan 0.000 0.437 301 G N -0.979 107.790 108.800 -0.053 0.000 2.422 301 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 301 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 301 G C 1.362 176.317 174.900 0.091 0.000 1.146 301 G CA 0.861 45.944 45.100 -0.029 0.000 0.769 301 G HN 0.378 nan 8.290 nan 0.000 0.547 302 F N 1.682 121.660 119.950 0.048 0.000 2.134 302 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 302 F C 2.837 178.701 175.800 0.107 0.000 1.097 302 F CA 0.466 58.463 58.000 -0.005 0.000 1.264 302 F CB -0.989 37.843 39.000 -0.280 0.000 1.001 302 F HN 0.176 nan 8.300 nan 0.000 0.479 303 G N -0.443 108.519 108.800 0.270 0.000 2.418 303 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 303 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 303 G C 1.576 176.594 174.900 0.197 0.000 1.158 303 G CA 0.695 45.922 45.100 0.211 0.000 0.771 303 G HN 0.361 nan 8.290 nan 0.000 0.545 304 E N 0.495 120.808 120.200 0.189 0.000 2.106 304 E HA 0.028 4.378 4.350 0.000 0.000 0.192 304 E C 2.860 179.570 176.600 0.183 0.000 0.984 304 E CA 0.693 57.190 56.400 0.162 0.000 0.806 304 E CB -0.137 29.669 29.700 0.177 0.000 0.750 304 E HN 0.414 nan 8.360 nan 0.000 0.458 305 A N 1.368 124.350 122.820 0.270 0.000 1.930 305 A HA -0.046 4.274 4.320 0.000 0.000 0.217 305 A C 2.360 180.105 177.584 0.268 0.000 1.175 305 A CA 1.458 53.681 52.037 0.311 0.000 0.627 305 A CB -0.491 18.804 19.000 0.491 0.000 0.815 305 A HN 0.283 nan 8.150 nan 0.000 0.443 306 A N -0.079 122.937 122.820 0.327 0.000 1.930 306 A HA -0.023 4.297 4.320 0.000 0.000 0.217 306 A C 2.087 179.642 177.584 -0.048 0.000 1.175 306 A CA 1.412 53.526 52.037 0.128 0.000 0.627 306 A CB -0.517 18.621 19.000 0.229 0.000 0.815 306 A HN 0.491 nan 8.150 nan 0.000 0.443 307 I N -0.508 120.094 120.570 0.052 0.000 2.286 307 I HA -0.216 3.954 4.170 0.000 0.000 0.245 307 I C 2.923 179.094 176.117 0.089 0.000 1.104 307 I CA 0.992 62.338 61.300 0.077 0.000 1.397 307 I CB -0.295 37.729 38.000 0.040 0.000 1.072 307 I HN 0.355 nan 8.210 nan 0.000 0.417 308 A N 0.720 123.560 122.820 0.034 0.000 1.897 308 A HA -0.051 4.269 4.320 0.000 0.000 0.215 308 A C 2.539 180.046 177.584 -0.129 0.000 1.181 308 A CA 1.526 53.551 52.037 -0.020 0.000 0.620 308 A CB -0.703 18.347 19.000 0.085 0.000 0.821 308 A HN 0.396 nan 8.150 nan 0.000 0.443 309 A N 0.442 123.213 122.820 -0.082 0.000 1.877 309 A HA -0.201 4.119 4.320 0.000 0.000 0.216 309 A C 1.977 179.435 177.584 -0.208 0.000 1.186 309 A CA 1.705 53.659 52.037 -0.139 0.000 0.620 309 A CB -0.635 18.303 19.000 -0.102 0.000 0.822 309 A HN 0.562 nan 8.150 nan 0.000 0.443 310 N N -1.005 117.549 118.700 -0.243 0.000 2.188 310 N HA -0.130 4.610 4.740 0.000 0.000 0.184 310 N C 1.549 176.869 175.510 -0.316 0.000 1.018 310 N CA 1.558 54.431 53.050 -0.294 0.000 0.858 310 N CB -0.406 37.854 38.487 -0.378 0.000 0.989 310 N HN 0.704 nan 8.380 nan 0.000 0.426 311 H N 0.513 119.382 119.070 -0.336 0.000 2.436 311 H HA 0.168 4.724 4.556 -0.000 0.000 0.294 311 H C 1.975 176.939 175.328 -0.606 0.000 1.048 311 H CA 1.220 57.027 56.048 -0.402 0.000 1.353 311 H CB 0.022 29.523 29.762 -0.436 0.000 1.414 311 H HN 0.217 nan 8.280 nan 0.000 0.536 312 A N 0.683 123.114 122.820 -0.648 0.000 1.929 312 A HA -0.023 4.297 4.320 0.000 0.000 0.216 312 A C 2.469 179.993 177.584 -0.099 0.000 1.176 312 A CA 1.295 53.037 52.037 -0.492 0.000 0.628 312 A CB -0.905 17.907 19.000 -0.313 0.000 0.816 312 A HN 0.445 nan 8.150 nan 0.000 0.444 313 A N -0.031 122.706 122.820 -0.138 0.000 1.902 313 A HA 0.171 4.491 4.320 0.000 0.000 0.217 313 A C 2.449 180.006 177.584 -0.045 0.000 1.181 313 A CA 1.969 53.956 52.037 -0.084 0.000 0.623 313 A CB -0.917 18.003 19.000 -0.133 0.000 0.818 313 A HN 1.036 nan 8.150 nan 0.000 0.443 314 A N -2.041 120.736 122.820 -0.071 0.000 2.015 314 A HA -0.039 4.281 4.320 0.000 0.000 0.219 314 A C 2.063 179.666 177.584 0.031 0.000 1.163 314 A CA 1.469 53.478 52.037 -0.047 0.000 0.646 314 A CB -0.639 18.305 19.000 -0.093 0.000 0.806 314 A HN 0.694 nan 8.150 nan 0.000 0.448 315 Y N 0.201 120.495 120.300 -0.010 0.000 2.220 315 Y HA 0.062 4.612 4.550 -0.000 0.000 0.291 315 Y C 2.562 178.513 175.900 0.086 0.000 1.129 315 Y CA 1.110 59.265 58.100 0.092 0.000 1.161 315 Y CB -0.240 38.356 38.460 0.227 0.000 0.997 315 Y HN 0.292 nan 8.280 nan 0.000 0.522 316 A N -0.199 122.739 122.820 0.197 0.000 1.968 316 A HA -0.085 4.235 4.320 0.000 0.000 0.217 316 A C 0.884 178.482 177.584 0.023 0.000 1.169 316 A CA 1.341 53.456 52.037 0.129 0.000 0.638 316 A CB -0.335 18.745 19.000 0.133 0.000 0.812 316 A HN 0.424 nan 8.150 nan 0.000 0.446 317 N N -0.603 118.095 118.700 -0.004 0.000 2.716 317 N HA 0.208 4.948 4.740 0.000 0.000 0.253 317 N C -2.486 172.997 175.510 -0.045 0.000 1.170 317 N CA -1.991 51.043 53.050 -0.027 0.000 0.807 317 N CB 1.328 39.801 38.487 -0.024 0.000 1.183 317 N HN -0.015 nan 8.380 nan 0.000 0.524 318 P HA -0.119 nan 4.420 nan 0.000 0.227 318 P C 0.722 177.993 177.300 -0.049 0.000 1.145 318 P CA 0.662 63.724 63.100 -0.063 0.000 0.769 318 P CB 0.307 31.960 31.700 -0.079 0.000 0.769 319 A N -0.793 122.000 122.820 -0.045 0.000 2.123 319 A HA 0.115 4.435 4.320 0.000 0.000 0.214 319 A C 1.322 178.879 177.584 -0.046 0.000 1.152 319 A CA 0.134 52.147 52.037 -0.040 0.000 0.728 319 A CB -0.612 18.367 19.000 -0.034 0.000 0.814 319 A HN 0.167 nan 8.150 nan 0.000 0.464 320 L N 0.403 121.594 121.223 -0.053 0.000 2.350 320 L HA 0.316 4.656 4.340 0.000 0.000 0.275 320 L C -0.046 176.778 176.870 -0.077 0.000 1.099 320 L CA -0.682 54.118 54.840 -0.066 0.000 0.808 320 L CB 1.004 43.018 42.059 -0.075 0.000 1.149 320 L HN 0.001 nan 8.230 nan 0.000 0.442 321 K N 0.824 121.174 120.400 -0.084 0.000 2.174 321 K HA 0.181 4.501 4.320 0.000 0.000 0.275 321 K C 0.727 177.243 176.600 -0.140 0.000 1.015 321 K CA -0.322 55.907 56.287 -0.097 0.000 0.933 321 K CB 1.639 34.088 32.500 -0.084 0.000 1.025 321 K HN 0.292 nan 8.250 nan 0.000 0.463 322 V N 1.415 121.218 119.914 -0.186 0.000 2.287 322 V HA -0.220 3.900 4.120 0.000 0.000 0.248 322 V C 0.736 176.673 176.094 -0.262 0.000 1.053 322 V CA 1.424 63.540 62.300 -0.307 0.000 1.027 322 V CB -0.633 30.902 31.823 -0.479 0.000 0.646 322 V HN 0.818 nan 8.190 nan 0.000 0.447 323 N N 1.447 120.035 118.700 -0.186 0.000 2.452 323 N HA 0.033 4.773 4.740 0.000 0.000 0.266 323 N C -1.044 174.396 175.510 -0.118 0.000 1.209 323 N CA -1.414 51.552 53.050 -0.141 0.000 0.929 323 N CB 1.185 39.614 38.487 -0.098 0.000 1.063 323 N HN 0.146 nan 8.380 nan 0.000 0.472 324 P HA 0.135 nan 4.420 nan 0.000 0.225 324 P C 0.346 177.634 177.300 -0.020 0.000 1.156 324 P CA 0.670 63.750 63.100 -0.032 0.000 0.787 324 P CB 0.012 31.760 31.700 0.079 0.000 0.802 325 G N 0.369 109.140 108.800 -0.047 0.000 2.712 325 G HA2 -0.145 3.815 3.960 0.000 0.000 0.683 325 G HA3 -0.145 3.815 3.960 0.000 0.000 0.683 325 G C -0.987 173.908 174.900 -0.009 0.000 1.320 325 G CA -0.805 44.214 45.100 -0.135 0.000 0.847 325 G HN 0.333 nan 8.290 nan 0.000 0.553 326 H N 0.774 119.877 119.070 0.055 0.000 2.899 326 H HA 0.385 4.941 4.556 0.000 0.000 0.303 326 H C 2.006 177.377 175.328 0.072 0.000 1.042 326 H CA 0.351 56.440 56.048 0.069 0.000 1.479 326 H CB 1.305 31.098 29.762 0.051 0.000 1.493 326 H HN 0.855 nan 8.280 nan 0.000 0.534 327 S N 2.116 117.948 115.700 0.220 0.000 2.382 327 S HA -0.202 4.268 4.470 0.000 0.000 0.228 327 S C 2.034 176.710 174.600 0.127 0.000 1.027 327 S CA 1.014 59.304 58.200 0.150 0.000 0.991 327 S CB -0.333 62.963 63.200 0.159 0.000 0.823 327 S HN 0.630 nan 8.310 nan 0.000 0.469 328 S N 1.394 117.170 115.700 0.126 0.000 2.507 328 S HA 0.012 4.482 4.470 0.000 0.000 0.235 328 S C 1.202 175.852 174.600 0.084 0.000 0.988 328 S CA 0.733 58.984 58.200 0.084 0.000 0.944 328 S CB -0.516 62.713 63.200 0.048 0.000 0.762 328 S HN 0.760 nan 8.310 nan 0.000 0.526 329 E N 0.285 120.553 120.200 0.114 0.000 2.501 329 E HA 0.256 4.606 4.350 0.000 0.000 0.200 329 E C -0.136 176.506 176.600 0.069 0.000 1.016 329 E CA -0.108 56.349 56.400 0.094 0.000 0.921 329 E CB 0.481 30.256 29.700 0.126 0.000 1.034 329 E HN 0.519 nan 8.360 nan 0.000 0.468 330 K N 0.527 120.968 120.400 0.069 0.000 2.313 330 K HA 0.624 4.944 4.320 0.000 0.000 0.235 330 K C -0.384 176.247 176.600 0.053 0.000 1.035 330 K CA -0.835 55.483 56.287 0.053 0.000 0.868 330 K CB 1.687 34.218 32.500 0.051 0.000 1.232 330 K HN -0.054 nan 8.250 nan 0.000 0.459 331 A N 0.846 123.695 122.820 0.047 0.000 2.425 331 A HA 0.436 4.756 4.320 0.000 0.000 0.242 331 A C 0.029 177.647 177.584 0.056 0.000 1.077 331 A CA -0.039 52.024 52.037 0.044 0.000 0.781 331 A CB 0.021 19.043 19.000 0.037 0.000 1.020 331 A HN 0.742 nan 8.150 nan 0.000 0.494 332 A N 2.722 125.568 122.820 0.044 0.000 2.520 332 A HA 0.477 4.797 4.320 0.000 0.000 0.235 332 A C -2.147 175.461 177.584 0.040 0.000 1.065 332 A CA -0.748 51.316 52.037 0.045 0.000 0.764 332 A CB -0.840 18.174 19.000 0.023 0.000 1.002 332 A HN 0.652 nan 8.150 nan 0.000 0.502 333 P HA 0.291 nan 4.420 nan 0.000 0.266 333 P C 1.152 178.318 177.300 -0.223 0.000 1.195 333 P CA 1.717 64.782 63.100 -0.058 0.000 0.768 333 P CB 0.718 32.403 31.700 -0.024 0.000 0.838 334 G N 1.623 110.218 108.800 -0.341 0.000 2.527 334 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 334 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 334 G C 0.274 175.122 174.900 -0.087 0.000 1.177 334 G CA 0.484 45.440 45.100 -0.240 0.000 0.695 334 G HN 0.720 nan 8.290 nan 0.000 0.517 335 T N 0.000 114.526 114.554 -0.047 0.000 3.816 335 T HA 0.000 4.350 4.350 0.000 0.000 0.228 335 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 335 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 335 T HN 0.000 nan 8.240 nan 0.000 0.658