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 2fkj_1_A DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGE MKVLVSKEKN KDGKYDLIAT VDKLELKGTS DKNNGSGVLE DATA SEQUENCE GVKADKSKVK LTISDDLGQT TLEVFKEDGK TLVSKKVTSK DKSSTEEKFN DATA SEQUENCE EKGELSEKKI TRADKSSTEE KFNEKGELSE KKITRADKSS TEEKFNEKGE DATA SEQUENCE LSEKKITRAD KSSTEEKFNE KGELSEKKIT RADKSSTEEK FNEKGELSEK DATA SEQUENCE KITRADKSST EEKFNEKGEV SEKIITRADG TRLEYTGIKS DGSGKAKEVL DATA SEQUENCE KGYVLEGTLT AEKTTLVVKE GTVTLSKNIS KSGEVSVELN DTDSSAATKK DATA SEQUENCE TAAWNSGTST LTITVNSKKT KDLVFTKENT ITVQQYDSNG TKLEGSAVEI DATA SEQUENCE TKLDEIKNAL K 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.526 175.510 0.027 0.000 1.280 28 N CA 0.000 53.062 53.050 0.020 0.000 0.885 28 N CB 0.000 38.498 38.487 0.019 0.000 1.341 29 S N -1.181 114.533 115.700 0.023 0.000 2.705 29 S HA 0.788 5.259 4.470 0.001 0.000 0.280 29 S C -1.511 173.098 174.600 0.015 0.000 1.174 29 S CA -0.425 57.790 58.200 0.025 0.000 0.823 29 S CB 2.053 65.269 63.200 0.027 0.000 1.162 29 S HN 0.564 nan 8.310 nan 0.000 0.487 30 V N 0.711 120.630 119.914 0.009 0.000 2.656 30 V HA 0.701 4.821 4.120 0.001 0.000 0.307 30 V C -0.490 175.602 176.094 -0.003 0.000 1.051 30 V CA -0.340 61.959 62.300 -0.000 0.000 0.893 30 V CB 1.888 33.707 31.823 -0.008 0.000 0.999 30 V HN 1.050 nan 8.190 nan 0.000 0.426 31 S N 4.530 120.228 115.700 -0.003 0.000 2.548 31 S HA 0.526 4.997 4.470 0.001 0.000 0.277 31 S C -0.420 174.176 174.600 -0.008 0.000 1.315 31 S CA -0.326 57.872 58.200 -0.003 0.000 1.050 31 S CB 1.167 64.366 63.200 -0.001 0.000 0.918 31 S HN 0.695 nan 8.310 nan 0.000 0.497 32 V N 4.246 124.154 119.914 -0.009 0.000 2.378 32 V HA 0.264 4.385 4.120 0.001 0.000 0.288 32 V C -0.552 175.537 176.094 -0.008 0.000 1.016 32 V CA -1.167 61.126 62.300 -0.013 0.000 0.840 32 V CB 1.405 33.216 31.823 -0.019 0.000 0.994 32 V HN 0.915 nan 8.190 nan 0.000 0.431 33 D N 5.060 125.457 120.400 -0.007 0.000 2.302 33 D HA 0.588 5.228 4.640 0.001 0.000 0.248 33 D C -0.337 175.961 176.300 -0.004 0.000 1.094 33 D CA -0.279 53.719 54.000 -0.004 0.000 0.897 33 D CB 1.319 42.118 40.800 -0.003 0.000 1.200 33 D HN 0.342 nan 8.370 nan 0.000 0.429 34 L N 0.566 121.788 121.223 -0.002 0.000 2.257 34 L HA 0.606 4.946 4.340 0.001 0.000 0.257 34 L C -2.193 174.677 176.870 -0.001 0.000 1.033 34 L CA -2.479 52.360 54.840 -0.002 0.000 0.835 34 L CB 1.805 43.864 42.059 -0.001 0.000 1.398 34 L HN 0.344 nan 8.230 nan 0.000 0.429 35 P HA 0.127 nan 4.420 nan 0.000 0.272 35 P C 0.428 177.729 177.300 0.001 0.000 1.230 35 P CA 0.294 63.394 63.100 0.001 0.000 0.788 35 P CB 0.845 32.545 31.700 0.001 0.000 0.949 36 G N 0.435 109.236 108.800 0.002 0.000 2.143 36 G HA2 -0.284 3.676 3.960 0.001 0.000 0.248 36 G HA3 -0.284 3.676 3.960 0.001 0.000 0.248 36 G C 0.131 175.032 174.900 0.002 0.000 0.991 36 G CA 0.345 45.446 45.100 0.002 0.000 0.689 36 G HN 0.597 nan 8.290 nan 0.000 0.522 37 E N -1.062 119.138 120.200 0.001 0.000 2.272 37 E HA -0.151 4.199 4.350 0.001 0.000 0.160 37 E C 0.866 177.467 176.600 0.002 0.000 1.627 37 E CA 1.885 58.286 56.400 0.001 0.000 0.641 37 E CB -0.995 28.706 29.700 0.001 0.000 1.060 37 E HN 1.135 nan 8.360 nan 0.000 0.324 38 M N -1.060 118.541 119.600 0.002 0.000 2.569 38 M HA 0.577 5.058 4.480 0.001 0.000 0.279 38 M C -0.814 175.488 176.300 0.002 0.000 1.253 38 M CA -1.103 54.198 55.300 0.003 0.000 0.867 38 M CB 2.517 35.119 32.600 0.004 0.000 1.727 38 M HN -0.121 nan 8.290 nan 0.000 0.467 39 K N 1.124 121.526 120.400 0.003 0.000 2.345 39 K HA 0.698 5.019 4.320 0.001 0.000 0.255 39 K C -1.452 175.150 176.600 0.003 0.000 0.934 39 K CA -0.872 55.416 56.287 0.001 0.000 0.801 39 K CB 3.256 35.757 32.500 0.001 0.000 1.137 39 K HN 0.527 nan 8.250 nan 0.000 0.424 40 V N 4.365 124.280 119.914 0.001 0.000 2.532 40 V HA 0.374 4.494 4.120 0.001 0.000 0.295 40 V C -1.140 174.955 176.094 0.002 0.000 1.041 40 V CA -0.865 61.437 62.300 0.003 0.000 0.926 40 V CB 1.094 32.919 31.823 0.002 0.000 0.992 40 V HN 0.527 nan 8.190 nan 0.000 0.457 41 L N 7.047 128.274 121.223 0.008 0.000 2.282 41 L HA 0.580 4.920 4.340 0.001 0.000 0.288 41 L C -0.286 176.592 176.870 0.014 0.000 1.033 41 L CA 0.028 54.874 54.840 0.009 0.000 0.807 41 L CB 1.776 43.842 42.059 0.013 0.000 1.209 41 L HN 0.620 nan 8.230 nan 0.000 0.423 42 V N 0.631 120.550 119.914 0.008 0.000 2.495 42 V HA 0.746 4.867 4.120 0.001 0.000 0.298 42 V C 0.275 176.394 176.094 0.042 0.000 1.031 42 V CA -0.868 61.442 62.300 0.016 0.000 0.871 42 V CB 1.256 33.056 31.823 -0.039 0.000 0.988 42 V HN 0.795 nan 8.190 nan 0.000 0.432 43 S N 3.375 119.133 115.700 0.097 0.000 2.576 43 S HA 0.268 4.739 4.470 0.001 0.000 0.272 43 S C 0.745 175.430 174.600 0.142 0.000 1.352 43 S CA -0.299 57.968 58.200 0.112 0.000 1.021 43 S CB 0.736 64.010 63.200 0.123 0.000 0.887 43 S HN 0.821 nan 8.310 nan 0.000 0.542 44 K N 0.762 121.226 120.400 0.107 0.000 2.155 44 K HA -0.023 4.297 4.320 0.001 0.000 0.203 44 K C 0.166 176.873 176.600 0.178 0.000 1.052 44 K CA 1.185 57.534 56.287 0.104 0.000 0.948 44 K CB -0.068 32.468 32.500 0.061 0.000 0.728 44 K HN 0.868 nan 8.250 nan 0.000 0.448 45 E N -0.515 119.787 120.200 0.170 0.000 2.446 45 E HA 0.323 4.673 4.350 0.001 0.000 0.276 45 E C -1.120 175.445 176.600 -0.057 0.000 0.969 45 E CA -1.046 55.436 56.400 0.137 0.000 0.800 45 E CB 0.991 30.723 29.700 0.052 0.000 1.341 45 E HN -0.211 nan 8.360 nan 0.000 0.460 46 K N 0.501 120.695 120.400 -0.343 0.000 2.185 46 K HA 0.113 4.434 4.320 0.001 0.000 0.245 46 K C 0.245 176.695 176.600 -0.251 0.000 1.035 46 K CA 0.119 56.068 56.287 -0.564 0.000 0.847 46 K CB 0.029 32.200 32.500 -0.549 0.000 1.056 46 K HN 0.689 nan 8.250 nan 0.000 0.518 47 N N -0.362 118.211 118.700 -0.210 0.000 2.681 47 N HA 0.062 4.802 4.740 0.001 0.000 0.311 47 N C 0.457 175.914 175.510 -0.088 0.000 1.303 47 N CA -0.415 52.570 53.050 -0.108 0.000 0.926 47 N CB 0.255 38.699 38.487 -0.071 0.000 1.136 47 N HN 0.438 nan 8.380 nan 0.000 0.592 48 K N -1.374 118.992 120.400 -0.057 0.000 2.147 48 K HA -0.072 4.248 4.320 0.001 0.000 0.205 48 K C -0.176 176.396 176.600 -0.047 0.000 1.049 48 K CA 1.374 57.634 56.287 -0.046 0.000 0.936 48 K CB -0.144 32.338 32.500 -0.031 0.000 0.722 48 K HN 0.462 nan 8.250 nan 0.000 0.446 49 D N -0.716 119.655 120.400 -0.049 0.000 2.336 49 D HA 0.137 4.777 4.640 0.001 0.000 0.228 49 D C 0.488 176.753 176.300 -0.059 0.000 1.120 49 D CA 0.690 54.664 54.000 -0.044 0.000 0.839 49 D CB 0.674 41.456 40.800 -0.031 0.000 0.932 49 D HN 0.473 nan 8.370 nan 0.000 0.509 50 G N 0.614 109.360 108.800 -0.090 0.000 2.162 50 G HA2 -0.274 3.686 3.960 0.001 0.000 0.260 50 G HA3 -0.274 3.686 3.960 0.001 0.000 0.260 50 G C 0.527 175.329 174.900 -0.163 0.000 0.976 50 G CA 0.068 45.095 45.100 -0.123 0.000 0.655 50 G HN 0.204 nan 8.290 nan 0.000 0.533 51 K N -0.649 119.665 120.400 -0.143 0.000 2.139 51 K HA 0.575 4.895 4.320 0.001 0.000 0.243 51 K C -0.406 176.085 176.600 -0.182 0.000 0.983 51 K CA -0.765 55.460 56.287 -0.104 0.000 0.890 51 K CB 1.044 33.532 32.500 -0.020 0.000 1.090 51 K HN 0.138 nan 8.250 nan 0.000 0.445 52 Y N 0.616 120.916 120.300 0.001 0.000 2.310 52 Y HA 0.085 4.635 4.550 0.001 0.000 0.326 52 Y C 0.602 176.503 175.900 0.002 0.000 1.151 52 Y CA -0.141 57.959 58.100 0.001 0.000 1.195 52 Y CB 0.921 39.382 38.460 0.002 0.000 1.210 52 Y HN 0.365 nan 8.280 nan 0.000 0.483 53 D N 3.825 124.313 120.400 0.147 0.000 2.256 53 D HA 0.400 5.040 4.640 0.001 0.000 0.250 53 D C -0.783 175.569 176.300 0.087 0.000 1.093 53 D CA -0.036 54.016 54.000 0.086 0.000 0.882 53 D CB 1.198 42.029 40.800 0.053 0.000 1.185 53 D HN 0.392 nan 8.370 nan 0.000 0.437 54 L N 2.158 123.417 121.223 0.059 0.000 2.385 54 L HA 0.622 4.962 4.340 0.001 0.000 0.273 54 L C -0.278 176.610 176.870 0.031 0.000 0.990 54 L CA -0.886 53.980 54.840 0.043 0.000 0.821 54 L CB 2.386 44.468 42.059 0.038 0.000 1.279 54 L HN 0.200 nan 8.230 nan 0.000 0.412 55 I N 2.109 122.694 120.570 0.025 0.000 2.619 55 I HA 0.902 5.072 4.170 0.001 0.000 0.292 55 I C -1.311 174.815 176.117 0.016 0.000 1.100 55 I CA -0.238 61.074 61.300 0.020 0.000 1.043 55 I CB 2.001 40.013 38.000 0.019 0.000 1.239 55 I HN 0.864 nan 8.210 nan 0.000 0.420 56 A N 4.197 127.026 122.820 0.015 0.000 2.587 56 A HA 0.773 5.094 4.320 0.001 0.000 0.293 56 A C -1.064 176.527 177.584 0.012 0.000 1.087 56 A CA -0.501 51.544 52.037 0.012 0.000 0.692 56 A CB 2.041 21.047 19.000 0.012 0.000 1.291 56 A HN 0.589 nan 8.150 nan 0.000 0.407 57 T N 1.221 115.781 114.554 0.010 0.000 2.770 57 T HA 0.574 4.924 4.350 0.001 0.000 0.283 57 T C -0.831 173.874 174.700 0.009 0.000 0.988 57 T CA -0.202 61.903 62.100 0.010 0.000 0.957 57 T CB 0.925 69.798 68.868 0.009 0.000 0.930 57 T HN 0.586 nan 8.240 nan 0.000 0.443 58 V N 3.737 123.657 119.914 0.010 0.000 2.588 58 V HA 0.286 4.406 4.120 0.001 0.000 0.304 58 V C -0.384 175.714 176.094 0.008 0.000 1.042 58 V CA -1.049 61.255 62.300 0.008 0.000 0.877 58 V CB 1.759 33.587 31.823 0.009 0.000 0.996 58 V HN 0.961 nan 8.190 nan 0.000 0.425 59 D N 4.102 124.506 120.400 0.006 0.000 2.745 59 D HA -0.230 4.410 4.640 0.001 0.000 0.225 59 D C 0.890 177.194 176.300 0.007 0.000 1.212 59 D CA 1.251 55.255 54.000 0.006 0.000 0.632 59 D CB -0.707 40.097 40.800 0.006 0.000 0.994 59 D HN 0.884 nan 8.370 nan 0.000 0.407 60 K N -2.598 117.806 120.400 0.007 0.000 3.341 60 K HA -0.257 4.063 4.320 0.001 0.000 0.305 60 K C -0.059 176.546 176.600 0.009 0.000 1.270 60 K CA 0.628 56.920 56.287 0.008 0.000 0.897 60 K CB -0.656 31.848 32.500 0.007 0.000 1.264 60 K HN 0.328 nan 8.250 nan 0.000 0.468 61 L N 1.137 122.366 121.223 0.010 0.000 2.333 61 L HA 0.324 4.664 4.340 0.001 0.000 0.280 61 L C -0.345 176.533 176.870 0.013 0.000 1.004 61 L CA -0.149 54.698 54.840 0.012 0.000 0.820 61 L CB 1.646 43.713 42.059 0.014 0.000 1.247 61 L HN 0.051 nan 8.230 nan 0.000 0.416 62 E N 5.040 125.247 120.200 0.013 0.000 2.152 62 E HA 0.339 4.690 4.350 0.001 0.000 0.285 62 E C -1.357 175.253 176.600 0.016 0.000 1.043 62 E CA -0.400 56.008 56.400 0.013 0.000 0.839 62 E CB 0.640 30.347 29.700 0.012 0.000 1.069 62 E HN 0.581 nan 8.360 nan 0.000 0.399 63 L N 4.535 125.769 121.223 0.017 0.000 2.309 63 L HA 0.476 4.817 4.340 0.001 0.000 0.282 63 L C 0.299 177.181 176.870 0.020 0.000 1.036 63 L CA -0.675 54.177 54.840 0.021 0.000 0.806 63 L CB 1.182 43.255 42.059 0.023 0.000 1.220 63 L HN 0.224 nan 8.230 nan 0.000 0.429 64 K N 1.857 122.269 120.400 0.021 0.000 2.316 64 K HA 0.813 5.133 4.320 0.001 0.000 0.251 64 K C -0.452 176.162 176.600 0.022 0.000 0.934 64 K CA -0.575 55.724 56.287 0.020 0.000 0.802 64 K CB 2.635 35.145 32.500 0.017 0.000 1.171 64 K HN 0.838 nan 8.250 nan 0.000 0.426 65 G N 0.219 109.034 108.800 0.025 0.000 2.677 65 G HA2 0.473 4.433 3.960 0.001 0.000 0.291 65 G HA3 0.473 4.433 3.960 0.001 0.000 0.291 65 G C -1.356 173.564 174.900 0.034 0.000 1.435 65 G CA -0.560 44.557 45.100 0.027 0.000 0.826 65 G HN 0.400 nan 8.290 nan 0.000 0.491 66 T N -1.438 113.137 114.554 0.034 0.000 2.840 66 T HA 0.733 5.083 4.350 0.001 0.000 0.287 66 T C -0.015 174.717 174.700 0.053 0.000 0.991 66 T CA -0.471 61.656 62.100 0.045 0.000 0.964 66 T CB 1.407 70.292 68.868 0.028 0.000 0.954 66 T HN 1.363 nan 8.240 nan 0.000 0.438 67 S N 1.457 117.207 115.700 0.084 0.000 2.600 67 S HA 0.444 4.914 4.470 0.001 0.000 0.300 67 S C 0.229 174.909 174.600 0.134 0.000 1.087 67 S CA -0.806 57.444 58.200 0.084 0.000 0.965 67 S CB 1.839 65.077 63.200 0.064 0.000 1.089 67 S HN 0.563 nan 8.310 nan 0.000 0.496 68 D N 0.989 121.454 120.400 0.109 0.000 2.178 68 D HA 0.003 4.643 4.640 0.001 0.000 0.202 68 D C 0.171 176.609 176.300 0.230 0.000 0.974 68 D CA 1.207 55.292 54.000 0.143 0.000 0.841 68 D CB 0.149 40.998 40.800 0.081 0.000 0.953 68 D HN 0.536 nan 8.370 nan 0.000 0.478 69 K N 0.519 120.991 120.400 0.121 0.000 2.098 69 K HA 0.207 4.527 4.320 0.001 0.000 0.261 69 K C 0.640 177.137 176.600 -0.171 0.000 0.987 69 K CA -0.321 55.971 56.287 0.009 0.000 0.916 69 K CB 0.933 33.424 32.500 -0.016 0.000 1.039 69 K HN 0.028 nan 8.250 nan 0.000 0.455 70 N N 0.832 119.261 118.700 -0.451 0.000 2.275 70 N HA -0.043 4.697 4.740 0.001 0.000 0.236 70 N C -0.014 175.308 175.510 -0.314 0.000 1.154 70 N CA -0.300 52.358 53.050 -0.654 0.000 0.866 70 N CB 0.196 37.846 38.487 -1.396 0.000 1.093 70 N HN 0.489 nan 8.380 nan 0.000 0.515 71 N N 0.476 119.067 118.700 -0.182 0.000 2.398 71 N HA 0.059 4.799 4.740 0.001 0.000 0.188 71 N C 1.173 176.635 175.510 -0.079 0.000 1.122 71 N CA 1.004 53.988 53.050 -0.111 0.000 0.866 71 N CB 0.351 38.793 38.487 -0.075 0.000 0.970 71 N HN 0.458 nan 8.380 nan 0.000 0.462 72 G N 0.161 108.914 108.800 -0.078 0.000 2.238 72 G HA2 -0.292 3.668 3.960 0.001 0.000 0.217 72 G HA3 -0.292 3.668 3.960 0.001 0.000 0.217 72 G C 0.132 175.017 174.900 -0.025 0.000 0.996 72 G CA 0.249 45.323 45.100 -0.043 0.000 0.632 72 G HN 0.795 nan 8.290 nan 0.000 0.503 73 S N 0.253 115.937 115.700 -0.027 0.000 2.589 73 S HA 0.736 5.207 4.470 0.001 0.000 0.265 73 S C 0.802 175.403 174.600 0.001 0.000 1.342 73 S CA 1.247 59.441 58.200 -0.011 0.000 1.005 73 S CB 1.753 64.946 63.200 -0.011 0.000 0.909 73 S HN 2.478 nan 8.310 nan 0.000 0.555 74 G N -0.693 108.113 108.800 0.010 0.000 2.331 74 G HA2 0.265 4.226 3.960 0.001 0.000 0.402 74 G HA3 0.265 4.226 3.960 0.001 0.000 0.402 74 G C -0.938 173.975 174.900 0.021 0.000 1.275 74 G CA -0.365 44.746 45.100 0.019 0.000 1.003 74 G HN 1.918 nan 8.290 nan 0.000 0.500 75 V N -0.233 119.696 119.914 0.025 0.000 2.513 75 V HA 0.876 4.996 4.120 0.001 0.000 0.299 75 V C -0.751 175.360 176.094 0.029 0.000 1.035 75 V CA -0.812 61.505 62.300 0.028 0.000 0.889 75 V CB 1.160 33.001 31.823 0.030 0.000 0.988 75 V HN 0.946 nan 8.190 nan 0.000 0.440 76 L N 5.835 127.077 121.223 0.031 0.000 2.365 76 L HA 0.692 5.032 4.340 0.001 0.000 0.273 76 L C -0.071 176.821 176.870 0.037 0.000 1.000 76 L CA -0.084 54.774 54.840 0.030 0.000 0.819 76 L CB 1.933 44.008 42.059 0.026 0.000 1.284 76 L HN 0.698 nan 8.230 nan 0.000 0.418 77 E N 0.156 120.376 120.200 0.034 0.000 2.281 77 E HA 0.867 5.218 4.350 0.001 0.000 0.262 77 E C -0.629 175.991 176.600 0.034 0.000 0.933 77 E CA -0.876 55.548 56.400 0.041 0.000 0.809 77 E CB 2.407 32.128 29.700 0.034 0.000 1.242 77 E HN 0.744 nan 8.360 nan 0.000 0.418 78 G N -0.325 108.499 108.800 0.040 0.000 2.677 78 G HA2 0.510 4.471 3.960 0.001 0.000 0.291 78 G HA3 0.510 4.471 3.960 0.001 0.000 0.291 78 G C -1.632 173.289 174.900 0.035 0.000 1.435 78 G CA -0.475 44.644 45.100 0.031 0.000 0.826 78 G HN 0.310 nan 8.290 nan 0.000 0.491 79 V N 1.857 121.787 119.914 0.027 0.000 2.444 79 V HA 0.403 4.523 4.120 0.001 0.000 0.294 79 V C -0.083 176.026 176.094 0.024 0.000 1.022 79 V CA -1.197 61.120 62.300 0.029 0.000 0.850 79 V CB 1.571 33.407 31.823 0.021 0.000 0.992 79 V HN 0.660 nan 8.190 nan 0.000 0.426 80 K N 2.609 123.026 120.400 0.027 0.000 2.286 80 K HA 0.303 4.623 4.320 0.001 0.000 0.256 80 K C 1.427 178.037 176.600 0.018 0.000 0.999 80 K CA 0.363 56.663 56.287 0.022 0.000 0.908 80 K CB 0.778 33.291 32.500 0.023 0.000 0.981 80 K HN 0.746 nan 8.250 nan 0.000 0.500 81 A N 1.517 124.346 122.820 0.015 0.000 2.015 81 A HA -0.162 4.158 4.320 0.001 0.000 0.219 81 A C 1.197 178.789 177.584 0.013 0.000 1.163 81 A CA 1.832 53.877 52.037 0.013 0.000 0.646 81 A CB -0.452 18.554 19.000 0.011 0.000 0.806 81 A HN 0.792 nan 8.150 nan 0.000 0.448 82 D N -1.656 118.753 120.400 0.015 0.000 2.324 82 D HA 0.034 4.674 4.640 0.001 0.000 0.235 82 D C 0.615 176.926 176.300 0.018 0.000 1.095 82 D CA 0.389 54.399 54.000 0.016 0.000 0.871 82 D CB -0.344 40.466 40.800 0.017 0.000 0.906 82 D HN 0.493 nan 8.370 nan 0.000 0.522 83 K N -1.323 119.088 120.400 0.018 0.000 3.553 83 K HA -0.165 4.155 4.320 0.001 0.000 0.303 83 K C -0.186 176.432 176.600 0.029 0.000 1.327 83 K CA 1.011 57.310 56.287 0.019 0.000 0.983 83 K CB -2.064 30.445 32.500 0.015 0.000 1.275 83 K HN 0.436 nan 8.250 nan 0.000 0.453 84 S N 1.545 117.266 115.700 0.035 0.000 2.549 84 S HA 0.295 4.766 4.470 0.001 0.000 0.279 84 S C -0.020 174.621 174.600 0.069 0.000 1.321 84 S CA -0.582 57.650 58.200 0.053 0.000 1.054 84 S CB 1.329 64.557 63.200 0.047 0.000 0.899 84 S HN 0.123 nan 8.310 nan 0.000 0.497 85 K N 1.885 122.352 120.400 0.112 0.000 2.172 85 K HA 0.507 4.828 4.320 0.001 0.000 0.276 85 K C -1.020 175.687 176.600 0.179 0.000 1.013 85 K CA -0.740 55.626 56.287 0.132 0.000 0.913 85 K CB 1.455 34.029 32.500 0.124 0.000 1.055 85 K HN 0.444 nan 8.250 nan 0.000 0.461 86 V N 3.222 123.209 119.914 0.121 0.000 2.483 86 V HA 0.313 4.433 4.120 0.001 0.000 0.295 86 V C -0.330 175.837 176.094 0.121 0.000 1.035 86 V CA -0.717 61.640 62.300 0.094 0.000 0.896 86 V CB 1.506 33.355 31.823 0.043 0.000 0.986 86 V HN 0.666 nan 8.190 nan 0.000 0.447 87 K N 4.065 124.543 120.400 0.130 0.000 2.507 87 K HA 0.616 4.937 4.320 0.001 0.000 0.252 87 K C -1.730 174.914 176.600 0.074 0.000 0.943 87 K CA -0.731 55.641 56.287 0.142 0.000 0.808 87 K CB 1.720 34.398 32.500 0.297 0.000 1.142 87 K HN 0.513 nan 8.250 nan 0.000 0.426 88 L N 3.589 124.843 121.223 0.052 0.000 2.287 88 L HA 0.505 4.845 4.340 0.001 0.000 0.287 88 L C -1.230 175.661 176.870 0.034 0.000 1.022 88 L CA 0.279 55.138 54.840 0.033 0.000 0.814 88 L CB 1.697 43.770 42.059 0.023 0.000 1.217 88 L HN 0.564 nan 8.230 nan 0.000 0.420 89 T N 6.569 121.141 114.554 0.030 0.000 2.842 89 T HA 0.544 4.895 4.350 0.001 0.000 0.308 89 T C 0.053 174.764 174.700 0.019 0.000 1.041 89 T CA -0.077 62.040 62.100 0.029 0.000 0.964 89 T CB 0.206 69.095 68.868 0.035 0.000 0.972 89 T HN 0.446 nan 8.240 nan 0.000 0.460 90 I N 3.401 123.981 120.570 0.015 0.000 2.342 90 I HA 0.248 4.418 4.170 0.001 0.000 0.291 90 I C 1.133 177.254 176.117 0.008 0.000 1.010 90 I CA -0.502 60.804 61.300 0.009 0.000 1.308 90 I CB 1.101 39.105 38.000 0.006 0.000 1.400 90 I HN 0.645 nan 8.210 nan 0.000 0.488 91 S N 2.541 118.244 115.700 0.006 0.000 2.584 91 S HA 0.084 4.554 4.470 0.001 0.000 0.270 91 S C 0.658 175.259 174.600 0.001 0.000 1.346 91 S CA -0.555 57.648 58.200 0.005 0.000 1.018 91 S CB 0.912 64.115 63.200 0.005 0.000 0.899 91 S HN 0.660 nan 8.310 nan 0.000 0.542 92 D N 1.510 121.911 120.400 0.002 0.000 2.154 92 D HA -0.193 4.447 4.640 0.001 0.000 0.190 92 D C 1.053 177.350 176.300 -0.006 0.000 1.003 92 D CA 2.229 56.228 54.000 -0.001 0.000 0.849 92 D CB -0.332 40.468 40.800 0.000 0.000 0.942 92 D HN 0.902 nan 8.370 nan 0.000 0.446 93 D N 0.041 120.438 120.400 -0.005 0.000 2.319 93 D HA 0.018 4.659 4.640 0.001 0.000 0.230 93 D C 0.590 176.886 176.300 -0.008 0.000 1.094 93 D CA -0.067 53.929 54.000 -0.007 0.000 0.856 93 D CB -0.625 40.172 40.800 -0.004 0.000 0.915 93 D HN 0.296 nan 8.370 nan 0.000 0.517 94 L N -1.035 120.184 121.223 -0.008 0.000 3.976 94 L HA -0.205 4.135 4.340 0.001 0.000 0.418 94 L C 1.506 178.374 176.870 -0.004 0.000 1.177 94 L CA 0.556 55.392 54.840 -0.007 0.000 0.968 94 L CB -1.740 40.311 42.059 -0.012 0.000 1.933 94 L HN 0.398 nan 8.230 nan 0.000 0.976 95 G N -0.891 107.908 108.800 -0.002 0.000 3.088 95 G HA2 0.252 4.212 3.960 0.001 0.000 0.217 95 G HA3 0.252 4.212 3.960 0.001 0.000 0.217 95 G C 0.297 175.198 174.900 0.001 0.000 1.159 95 G CA 0.619 45.718 45.100 -0.001 0.000 0.760 95 G HN 0.400 nan 8.290 nan 0.000 0.550 96 Q N 0.059 119.860 119.800 0.002 0.000 2.438 96 Q HA 0.457 4.797 4.340 0.001 0.000 0.272 96 Q C -1.559 174.444 176.000 0.005 0.000 0.994 96 Q CA -0.650 55.156 55.803 0.004 0.000 0.887 96 Q CB 1.821 30.562 28.738 0.006 0.000 1.432 96 Q HN 0.116 nan 8.270 nan 0.000 0.392 97 T N -0.228 114.330 114.554 0.006 0.000 2.812 97 T HA 0.601 4.951 4.350 0.001 0.000 0.282 97 T C -0.588 174.117 174.700 0.008 0.000 0.990 97 T CA -0.641 61.463 62.100 0.007 0.000 0.960 97 T CB 1.651 70.522 68.868 0.005 0.000 0.948 97 T HN 0.381 nan 8.240 nan 0.000 0.438 98 T N 4.335 118.895 114.554 0.010 0.000 2.770 98 T HA 0.434 4.785 4.350 0.001 0.000 0.297 98 T C -0.582 174.119 174.700 0.002 0.000 0.997 98 T CA -0.568 61.537 62.100 0.008 0.000 0.949 98 T CB 0.538 69.415 68.868 0.015 0.000 0.941 98 T HN 0.586 nan 8.240 nan 0.000 0.457 99 L N 4.739 125.956 121.223 -0.010 0.000 2.264 99 L HA 0.467 4.807 4.340 0.001 0.000 0.287 99 L C -0.046 176.784 176.870 -0.068 0.000 1.039 99 L CA -0.136 54.691 54.840 -0.022 0.000 0.829 99 L CB 0.226 42.277 42.059 -0.014 0.000 1.211 99 L HN 0.543 nan 8.230 nan 0.000 0.427 100 E N 3.163 123.294 120.200 -0.116 0.000 2.214 100 E HA 0.592 4.942 4.350 0.001 0.000 0.274 100 E C -1.244 175.134 176.600 -0.369 0.000 0.977 100 E CA -0.808 55.394 56.400 -0.330 0.000 0.827 100 E CB 2.422 31.817 29.700 -0.509 0.000 1.130 100 E HN 0.355 nan 8.360 nan 0.000 0.394 101 V N 4.090 123.718 119.914 -0.476 0.000 2.447 101 V HA 0.324 4.444 4.120 0.001 0.000 0.292 101 V C -1.015 174.847 176.094 -0.386 0.000 1.021 101 V CA -0.603 61.526 62.300 -0.284 0.000 0.850 101 V CB 0.276 32.031 31.823 -0.114 0.000 1.005 101 V HN 0.524 nan 8.190 nan 0.000 0.426 102 F N 2.226 122.150 119.950 -0.045 0.000 2.461 102 F HA 0.575 5.102 4.527 0.001 0.000 0.332 102 F C 0.961 176.739 175.800 -0.038 0.000 1.073 102 F CA -0.867 57.094 58.000 -0.064 0.000 1.017 102 F CB 0.885 39.844 39.000 -0.069 0.000 1.301 102 F HN 0.247 nan 8.300 nan 0.000 0.492 103 K N 0.210 120.715 120.400 0.175 0.000 2.136 103 K HA -0.005 4.315 4.320 0.001 0.000 0.237 103 K C 1.228 177.876 176.600 0.080 0.000 1.048 103 K CA -0.211 56.132 56.287 0.094 0.000 0.880 103 K CB 0.247 32.785 32.500 0.062 0.000 1.105 103 K HN 0.726 nan 8.250 nan 0.000 0.507 104 E N 1.077 121.303 120.200 0.044 0.000 2.233 104 E HA -0.268 4.082 4.350 0.001 0.000 0.199 104 E C 0.892 177.495 176.600 0.005 0.000 1.004 104 E CA 2.060 58.474 56.400 0.025 0.000 0.819 104 E CB 0.021 29.730 29.700 0.015 0.000 0.738 104 E HN 0.560 nan 8.360 nan 0.000 0.478 105 D N -1.560 118.839 120.400 -0.002 0.000 2.355 105 D HA 0.015 4.655 4.640 0.001 0.000 0.218 105 D C 1.453 177.698 176.300 -0.093 0.000 1.004 105 D CA 0.888 54.866 54.000 -0.037 0.000 0.880 105 D CB -0.137 40.644 40.800 -0.032 0.000 0.911 105 D HN 0.298 nan 8.370 nan 0.000 0.528 106 G N 0.362 109.100 108.800 -0.102 0.000 2.220 106 G HA2 -0.411 3.549 3.960 0.001 0.000 0.269 106 G HA3 -0.411 3.549 3.960 0.001 0.000 0.269 106 G C 1.172 175.666 174.900 -0.677 0.000 0.977 106 G CA 0.792 45.692 45.100 -0.333 0.000 0.634 106 G HN 0.493 nan 8.290 nan 0.000 0.539 107 K N -0.754 119.460 120.400 -0.310 0.000 2.367 107 K HA 0.130 4.450 4.320 0.001 0.000 0.198 107 K C 0.488 177.105 176.600 0.027 0.000 1.132 107 K CA 0.735 56.885 56.287 -0.228 0.000 0.941 107 K CB 0.487 32.906 32.500 -0.134 0.000 1.052 107 K HN 0.252 nan 8.250 nan 0.000 0.507 108 T N 3.135 117.736 114.554 0.078 0.000 2.739 108 T HA 0.248 4.598 4.350 0.001 0.000 0.298 108 T C 0.172 174.930 174.700 0.097 0.000 0.929 108 T CA -0.187 61.954 62.100 0.069 0.000 1.014 108 T CB 0.339 69.226 68.868 0.032 0.000 0.914 108 T HN 0.037 nan 8.240 nan 0.000 0.509 109 L N 3.528 124.701 121.223 -0.083 0.000 2.483 109 L HA 0.097 4.438 4.340 0.001 0.000 0.276 109 L C 1.259 177.936 176.870 -0.321 0.000 1.213 109 L CA -0.037 54.542 54.840 -0.434 0.000 0.843 109 L CB 0.652 42.066 42.059 -1.075 0.000 1.107 109 L HN 0.485 nan 8.230 nan 0.000 0.487 110 V N 0.198 119.986 119.914 -0.209 0.000 3.013 110 V HA 0.108 4.228 4.120 0.001 0.000 0.238 110 V C 0.456 176.677 176.094 0.213 0.000 1.161 110 V CA 0.905 63.225 62.300 0.034 0.000 1.170 110 V CB 0.988 32.818 31.823 0.012 0.000 0.917 110 V HN 0.884 nan 8.190 nan 0.000 0.478 111 S N -0.136 115.617 115.700 0.089 0.000 2.607 111 S HA 0.749 5.219 4.470 0.001 0.000 0.273 111 S C -1.058 173.596 174.600 0.090 0.000 1.148 111 S CA -0.735 57.591 58.200 0.211 0.000 0.833 111 S CB 2.965 66.212 63.200 0.078 0.000 1.130 111 S HN 0.287 nan 8.310 nan 0.000 0.470 112 K N 0.495 120.998 120.400 0.172 0.000 2.565 112 K HA 0.459 4.779 4.320 0.001 0.000 0.251 112 K C -1.999 174.632 176.600 0.052 0.000 0.956 112 K CA -0.446 55.880 56.287 0.064 0.000 0.809 112 K CB 1.718 34.288 32.500 0.117 0.000 1.267 112 K HN 0.729 nan 8.250 nan 0.000 0.438 113 K N 4.232 124.640 120.400 0.012 0.000 2.502 113 K HA 0.346 4.667 4.320 0.001 0.000 0.254 113 K C -1.545 175.060 176.600 0.008 0.000 0.947 113 K CA -0.715 55.579 56.287 0.011 0.000 0.834 113 K CB 1.792 34.294 32.500 0.004 0.000 1.112 113 K HN 0.364 nan 8.250 nan 0.000 0.427 114 V N 4.051 123.973 119.914 0.012 0.000 2.311 114 V HA 0.255 4.376 4.120 0.001 0.000 0.275 114 V C -0.297 175.802 176.094 0.008 0.000 1.022 114 V CA -0.539 61.767 62.300 0.011 0.000 0.830 114 V CB 1.355 33.187 31.823 0.015 0.000 1.012 114 V HN 0.773 nan 8.190 nan 0.000 0.452 115 T N 3.659 118.217 114.554 0.006 0.000 2.829 115 T HA 0.527 4.878 4.350 0.001 0.000 0.282 115 T C 0.235 174.938 174.700 0.004 0.000 0.990 115 T CA -0.316 61.787 62.100 0.005 0.000 1.028 115 T CB 1.688 70.557 68.868 0.003 0.000 0.951 115 T HN 0.607 nan 8.240 nan 0.000 0.460 116 S N 1.025 116.727 115.700 0.004 0.000 2.768 116 S HA 0.387 4.857 4.470 0.001 0.000 0.300 116 S C 1.450 176.052 174.600 0.002 0.000 1.122 116 S CA -0.980 57.222 58.200 0.003 0.000 0.995 116 S CB 1.605 64.807 63.200 0.004 0.000 1.195 116 S HN 0.769 nan 8.310 nan 0.000 0.547 117 K N 0.908 121.309 120.400 0.001 0.000 2.103 117 K HA -0.098 4.223 4.320 0.001 0.000 0.204 117 K C 0.983 177.583 176.600 0.000 0.000 1.052 117 K CA 1.540 57.828 56.287 0.000 0.000 0.945 117 K CB -0.213 32.287 32.500 -0.001 0.000 0.722 117 K HN 0.657 nan 8.250 nan 0.000 0.443 118 D N 0.347 120.748 120.400 0.001 0.000 2.371 118 D HA -0.122 4.519 4.640 0.001 0.000 0.234 118 D C -0.015 176.286 176.300 0.001 0.000 1.049 118 D CA 0.551 54.552 54.000 0.001 0.000 0.907 118 D CB 0.086 40.887 40.800 0.001 0.000 0.891 118 D HN 0.231 nan 8.370 nan 0.000 0.531 119 K N -1.158 119.243 120.400 0.001 0.000 3.548 119 K HA -0.164 4.157 4.320 0.001 0.000 0.296 119 K C 0.148 176.749 176.600 0.002 0.000 1.324 119 K CA 0.834 57.122 56.287 0.001 0.000 0.976 119 K CB -1.841 30.659 32.500 0.001 0.000 1.294 119 K HN 0.422 nan 8.250 nan 0.000 0.464 120 S N 0.665 116.367 115.700 0.002 0.000 2.576 120 S HA 0.452 4.922 4.470 0.001 0.000 0.272 120 S C 0.273 174.875 174.600 0.003 0.000 1.352 120 S CA 0.105 58.307 58.200 0.003 0.000 1.021 120 S CB 1.586 64.787 63.200 0.003 0.000 0.887 120 S HN 0.476 nan 8.310 nan 0.000 0.542 121 S N -0.054 115.648 115.700 0.003 0.000 2.688 121 S HA 0.765 5.236 4.470 0.001 0.000 0.275 121 S C -1.034 173.568 174.600 0.004 0.000 1.175 121 S CA -0.858 57.344 58.200 0.004 0.000 0.818 121 S CB 1.582 64.784 63.200 0.002 0.000 1.157 121 S HN 0.821 nan 8.310 nan 0.000 0.482 122 T N 1.329 115.886 114.554 0.005 0.000 3.335 122 T HA 0.399 4.749 4.350 0.001 0.000 0.321 122 T C -1.741 172.962 174.700 0.005 0.000 0.960 122 T CA -0.402 61.702 62.100 0.006 0.000 1.034 122 T CB 1.035 69.910 68.868 0.012 0.000 1.040 122 T HN 0.658 nan 8.240 nan 0.000 0.454 123 E N 2.617 122.815 120.200 -0.003 0.000 2.175 123 E HA 0.475 4.826 4.350 0.001 0.000 0.278 123 E C -0.524 176.058 176.600 -0.030 0.000 0.969 123 E CA -0.730 55.666 56.400 -0.007 0.000 0.796 123 E CB 1.962 31.656 29.700 -0.010 0.000 1.104 123 E HN 0.499 nan 8.360 nan 0.000 0.395 124 E N 2.258 122.438 120.200 -0.033 0.000 2.222 124 E HA 0.368 4.719 4.350 0.001 0.000 0.267 124 E C -0.881 175.585 176.600 -0.224 0.000 0.884 124 E CA -0.741 55.559 56.400 -0.167 0.000 0.764 124 E CB 2.114 31.722 29.700 -0.153 0.000 1.169 124 E HN 0.163 nan 8.360 nan 0.000 0.413 125 K N 2.084 122.240 120.400 -0.406 0.000 2.318 125 K HA 0.538 4.859 4.320 0.001 0.000 0.249 125 K C -1.193 175.105 176.600 -0.503 0.000 0.942 125 K CA -0.695 55.438 56.287 -0.256 0.000 0.808 125 K CB 1.442 33.881 32.500 -0.103 0.000 1.189 125 K HN 0.282 nan 8.250 nan 0.000 0.428 126 F N 1.145 121.086 119.950 -0.014 0.000 2.561 126 F HA 0.272 4.799 4.527 0.001 0.000 0.321 126 F C 0.701 176.500 175.800 -0.002 0.000 1.065 126 F CA -1.015 56.977 58.000 -0.014 0.000 0.934 126 F CB 1.246 40.230 39.000 -0.027 0.000 1.215 126 F HN 0.567 nan 8.300 nan 0.000 0.471 127 N N 0.307 119.108 118.700 0.167 0.000 2.364 127 N HA 0.097 4.837 4.740 0.001 0.000 0.264 127 N C 0.440 176.012 175.510 0.103 0.000 1.263 127 N CA -0.374 52.737 53.050 0.102 0.000 0.959 127 N CB 0.324 38.853 38.487 0.070 0.000 1.204 127 N HN 0.501 nan 8.380 nan 0.000 0.550 128 E N -0.295 119.946 120.200 0.068 0.000 2.338 128 E HA -0.102 4.249 4.350 0.001 0.000 0.197 128 E C 0.466 177.096 176.600 0.050 0.000 1.007 128 E CA 0.853 57.286 56.400 0.055 0.000 0.849 128 E CB -0.143 29.581 29.700 0.040 0.000 0.774 128 E HN 0.621 nan 8.360 nan 0.000 0.506 129 K N -0.335 120.097 120.400 0.054 0.000 2.444 129 K HA 0.103 4.424 4.320 0.001 0.000 0.193 129 K C 0.954 177.585 176.600 0.052 0.000 1.024 129 K CA 0.493 56.806 56.287 0.044 0.000 1.077 129 K CB 0.517 33.039 32.500 0.036 0.000 0.833 129 K HN 0.153 nan 8.250 nan 0.000 0.517 130 G N 2.294 111.142 108.800 0.080 0.000 2.136 130 G HA2 -0.296 3.665 3.960 0.001 0.000 0.242 130 G HA3 -0.296 3.665 3.960 0.001 0.000 0.242 130 G C -0.176 174.826 174.900 0.171 0.000 0.989 130 G CA 0.246 45.385 45.100 0.064 0.000 0.682 130 G HN 0.439 nan 8.290 nan 0.000 0.522 131 E N -0.683 119.649 120.200 0.220 0.000 2.232 131 E HA 0.654 5.004 4.350 0.001 0.000 0.265 131 E C 0.533 177.263 176.600 0.216 0.000 1.001 131 E CA -1.007 55.513 56.400 0.201 0.000 0.870 131 E CB 0.758 30.498 29.700 0.067 0.000 1.175 131 E HN 0.153 nan 8.360 nan 0.000 0.407 132 L N 1.788 123.007 121.223 -0.007 0.000 2.439 132 L HA 0.071 4.412 4.340 0.001 0.000 0.269 132 L C 0.123 176.870 176.870 -0.205 0.000 1.179 132 L CA 0.494 55.143 54.840 -0.319 0.000 0.828 132 L CB 0.953 42.757 42.059 -0.425 0.000 1.106 132 L HN 0.678 nan 8.230 nan 0.000 0.467 133 S N 1.499 117.076 115.700 -0.205 0.000 2.882 133 S HA 0.208 4.679 4.470 0.001 0.000 0.258 133 S C -0.275 174.350 174.600 0.042 0.000 1.081 133 S CA -0.315 57.877 58.200 -0.014 0.000 0.886 133 S CB 0.951 64.126 63.200 -0.041 0.000 0.855 133 S HN 0.616 nan 8.310 nan 0.000 0.467 134 E N 0.988 121.151 120.200 -0.062 0.000 2.275 134 E HA 0.520 4.870 4.350 0.001 0.000 0.270 134 E C -1.290 175.275 176.600 -0.059 0.000 0.882 134 E CA -0.349 56.031 56.400 -0.033 0.000 0.758 134 E CB 2.098 31.762 29.700 -0.059 0.000 1.195 134 E HN 0.017 nan 8.360 nan 0.000 0.419 135 K N 2.715 123.120 120.400 0.008 0.000 2.463 135 K HA 0.360 4.680 4.320 0.001 0.000 0.255 135 K C -1.364 175.230 176.600 -0.011 0.000 0.942 135 K CA -0.706 55.576 56.287 -0.009 0.000 0.814 135 K CB 1.144 33.667 32.500 0.037 0.000 1.122 135 K HN 0.208 nan 8.250 nan 0.000 0.425 136 K N 5.604 125.993 120.400 -0.018 0.000 2.339 136 K HA 0.370 4.690 4.320 0.001 0.000 0.264 136 K C -1.011 175.585 176.600 -0.006 0.000 0.986 136 K CA -0.586 55.693 56.287 -0.013 0.000 0.866 136 K CB 0.821 33.312 32.500 -0.015 0.000 1.103 136 K HN 0.591 nan 8.250 nan 0.000 0.441 137 I N 3.584 124.153 120.570 -0.003 0.000 2.315 137 I HA 0.150 4.320 4.170 0.001 0.000 0.291 137 I C -0.285 175.832 176.117 -0.000 0.000 1.006 137 I CA -0.331 60.969 61.300 0.001 0.000 1.265 137 I CB 1.905 39.907 38.000 0.004 0.000 1.387 137 I HN 0.542 nan 8.210 nan 0.000 0.475 138 T N 6.466 121.020 114.554 0.000 0.000 2.771 138 T HA 0.464 4.815 4.350 0.001 0.000 0.281 138 T C 0.131 174.832 174.700 0.001 0.000 0.982 138 T CA -0.682 61.418 62.100 0.000 0.000 0.978 138 T CB 0.980 69.848 68.868 -0.000 0.000 0.930 138 T HN 0.459 nan 8.240 nan 0.000 0.447 139 R N 1.131 121.631 120.500 0.002 0.000 2.541 139 R HA 0.589 4.930 4.340 0.001 0.000 0.263 139 R C 1.624 177.925 176.300 0.002 0.000 1.112 139 R CA -0.593 55.508 56.100 0.002 0.000 1.170 139 R CB 0.326 30.627 30.300 0.002 0.000 1.167 139 R HN 0.702 nan 8.270 nan 0.000 0.582 140 A N 1.056 123.877 122.820 0.002 0.000 2.019 140 A HA -0.160 4.161 4.320 0.001 0.000 0.219 140 A C 0.886 178.471 177.584 0.001 0.000 1.164 140 A CA 1.787 53.825 52.037 0.002 0.000 0.644 140 A CB -0.474 18.527 19.000 0.002 0.000 0.805 140 A HN 0.811 nan 8.150 nan 0.000 0.449 141 D N -1.833 118.568 120.400 0.002 0.000 2.370 141 D HA 0.149 4.790 4.640 0.001 0.000 0.230 141 D C 0.513 176.814 176.300 0.001 0.000 1.143 141 D CA 0.058 54.059 54.000 0.001 0.000 0.834 141 D CB -0.259 40.542 40.800 0.002 0.000 0.944 141 D HN 0.436 nan 8.370 nan 0.000 0.504 142 K N -1.070 119.330 120.400 0.001 0.000 3.547 142 K HA -0.201 4.119 4.320 0.001 0.000 0.309 142 K C 0.105 176.706 176.600 0.001 0.000 1.324 142 K CA 1.051 57.338 56.287 0.001 0.000 0.988 142 K CB -1.700 30.801 32.500 0.001 0.000 1.261 142 K HN 0.499 nan 8.250 nan 0.000 0.444 143 S N 0.427 116.127 115.700 0.001 0.000 2.624 143 S HA 0.561 5.031 4.470 0.001 0.000 0.263 143 S C 0.076 174.677 174.600 0.001 0.000 1.287 143 S CA -0.031 58.170 58.200 0.001 0.000 0.990 143 S CB 1.825 65.026 63.200 0.002 0.000 0.950 143 S HN 0.443 nan 8.310 nan 0.000 0.561 144 S N -0.477 115.223 115.700 0.000 0.000 2.535 144 S HA 0.633 5.104 4.470 0.001 0.000 0.272 144 S C -0.831 173.768 174.600 -0.002 0.000 1.149 144 S CA -0.923 57.277 58.200 -0.001 0.000 0.888 144 S CB 1.033 64.231 63.200 -0.003 0.000 1.110 144 S HN 1.084 nan 8.310 nan 0.000 0.463 145 T N -0.594 113.959 114.554 -0.003 0.000 2.824 145 T HA 0.750 5.100 4.350 0.001 0.000 0.280 145 T C -0.619 174.074 174.700 -0.012 0.000 0.995 145 T CA -0.646 61.450 62.100 -0.006 0.000 1.009 145 T CB 1.528 70.394 68.868 -0.004 0.000 0.955 145 T HN 0.885 nan 8.240 nan 0.000 0.452 146 E N 1.585 121.772 120.200 -0.021 0.000 2.256 146 E HA 0.412 4.762 4.350 0.001 0.000 0.268 146 E C -1.429 175.133 176.600 -0.065 0.000 0.877 146 E CA -0.643 55.738 56.400 -0.032 0.000 0.757 146 E CB 1.774 31.458 29.700 -0.026 0.000 1.183 146 E HN 0.743 nan 8.360 nan 0.000 0.418 147 E N 3.053 123.196 120.200 -0.095 0.000 2.272 147 E HA 0.349 4.699 4.350 0.001 0.000 0.269 147 E C -1.282 175.164 176.600 -0.258 0.000 0.877 147 E CA -0.846 55.418 56.400 -0.227 0.000 0.755 147 E CB 2.242 31.752 29.700 -0.316 0.000 1.192 147 E HN 0.279 nan 8.360 nan 0.000 0.422 148 K N 2.470 122.670 120.400 -0.334 0.000 2.221 148 K HA 0.472 4.793 4.320 0.001 0.000 0.258 148 K C -1.057 175.293 176.600 -0.416 0.000 0.944 148 K CA -0.528 55.621 56.287 -0.230 0.000 0.823 148 K CB 1.201 33.633 32.500 -0.114 0.000 1.113 148 K HN 0.274 nan 8.250 nan 0.000 0.431 149 F N 1.900 121.797 119.950 -0.089 0.000 2.480 149 F HA 0.223 4.750 4.527 0.001 0.000 0.329 149 F C 0.915 176.682 175.800 -0.055 0.000 1.091 149 F CA -1.030 56.919 58.000 -0.085 0.000 0.972 149 F CB 1.118 40.062 39.000 -0.094 0.000 1.150 149 F HN 0.586 nan 8.300 nan 0.000 0.467 150 N N 0.463 119.238 118.700 0.125 0.000 2.285 150 N HA 0.020 4.760 4.740 0.001 0.000 0.262 150 N C 0.732 176.288 175.510 0.076 0.000 1.299 150 N CA -0.248 52.848 53.050 0.076 0.000 0.930 150 N CB 0.269 38.786 38.487 0.050 0.000 1.157 150 N HN 0.642 nan 8.380 nan 0.000 0.532 151 E N -0.731 119.499 120.200 0.050 0.000 2.204 151 E HA -0.052 4.299 4.350 0.001 0.000 0.194 151 E C 0.876 177.497 176.600 0.035 0.000 0.989 151 E CA 1.278 57.703 56.400 0.040 0.000 0.824 151 E CB -0.029 29.690 29.700 0.032 0.000 0.756 151 E HN 0.625 nan 8.360 nan 0.000 0.477 152 K N -1.349 119.072 120.400 0.036 0.000 2.487 152 K HA 0.133 4.453 4.320 0.001 0.000 0.192 152 K C 0.811 177.428 176.600 0.028 0.000 1.027 152 K CA 0.520 56.824 56.287 0.028 0.000 1.054 152 K CB 0.371 32.887 32.500 0.026 0.000 0.824 152 K HN 0.266 nan 8.250 nan 0.000 0.510 153 G N 1.097 109.924 108.800 0.045 0.000 2.157 153 G HA2 -0.194 3.766 3.960 0.001 0.000 0.239 153 G HA3 -0.194 3.766 3.960 0.001 0.000 0.239 153 G C -0.270 174.699 174.900 0.114 0.000 0.982 153 G CA -0.300 44.819 45.100 0.032 0.000 0.650 153 G HN 0.177 nan 8.290 nan 0.000 0.527 154 E N -0.135 120.141 120.200 0.125 0.000 2.318 154 E HA 0.435 4.786 4.350 0.001 0.000 0.265 154 E C 0.898 177.581 176.600 0.138 0.000 1.069 154 E CA -0.729 55.741 56.400 0.118 0.000 0.893 154 E CB 1.206 30.936 29.700 0.051 0.000 1.076 154 E HN 0.309 nan 8.360 nan 0.000 0.414 155 L N 1.336 122.531 121.223 -0.047 0.000 2.456 155 L HA -0.034 4.307 4.340 0.001 0.000 0.272 155 L C 1.078 177.766 176.870 -0.304 0.000 1.189 155 L CA 0.489 55.058 54.840 -0.451 0.000 0.846 155 L CB 0.847 42.426 42.059 -0.800 0.000 1.111 155 L HN 0.495 nan 8.230 nan 0.000 0.475 156 S N 1.552 117.073 115.700 -0.299 0.000 2.877 156 S HA 0.123 4.594 4.470 0.001 0.000 0.230 156 S C -0.099 174.525 174.600 0.040 0.000 0.999 156 S CA -0.152 58.005 58.200 -0.072 0.000 0.866 156 S CB 0.440 63.605 63.200 -0.060 0.000 0.819 156 S HN 0.822 nan 8.310 nan 0.000 0.607 157 E N 0.584 120.761 120.200 -0.040 0.000 2.416 157 E HA 0.561 4.911 4.350 0.001 0.000 0.273 157 E C -1.384 175.214 176.600 -0.003 0.000 0.935 157 E CA -0.842 55.615 56.400 0.095 0.000 0.784 157 E CB 1.996 31.725 29.700 0.049 0.000 1.301 157 E HN 0.074 nan 8.360 nan 0.000 0.454 158 K N 1.359 121.831 120.400 0.121 0.000 2.468 158 K HA 0.355 4.675 4.320 0.001 0.000 0.252 158 K C -1.626 174.999 176.600 0.041 0.000 0.932 158 K CA -0.745 55.564 56.287 0.037 0.000 0.794 158 K CB 2.140 34.689 32.500 0.081 0.000 1.241 158 K HN 0.505 nan 8.250 nan 0.000 0.428 159 K N 5.327 125.730 120.400 0.004 0.000 2.426 159 K HA 0.432 4.752 4.320 0.001 0.000 0.254 159 K C -1.276 175.326 176.600 0.003 0.000 0.936 159 K CA -0.651 55.640 56.287 0.006 0.000 0.801 159 K CB 1.069 33.568 32.500 -0.002 0.000 1.139 159 K HN 0.544 nan 8.250 nan 0.000 0.424 160 I N 3.403 123.978 120.570 0.007 0.000 2.382 160 I HA 0.197 4.368 4.170 0.001 0.000 0.285 160 I C -0.400 175.720 176.117 0.004 0.000 1.007 160 I CA -0.666 60.638 61.300 0.005 0.000 1.142 160 I CB 1.978 39.983 38.000 0.009 0.000 1.289 160 I HN 0.464 nan 8.210 nan 0.000 0.453 161 T N 6.391 120.946 114.554 0.002 0.000 2.799 161 T HA 0.487 4.838 4.350 0.001 0.000 0.286 161 T C 0.193 174.894 174.700 0.002 0.000 0.973 161 T CA -0.518 61.583 62.100 0.002 0.000 1.035 161 T CB 0.949 69.817 68.868 0.000 0.000 0.932 161 T HN 0.468 nan 8.240 nan 0.000 0.469 162 R N 1.120 121.621 120.500 0.003 0.000 2.797 162 R HA 0.662 5.003 4.340 0.001 0.000 0.251 162 R C 1.594 177.896 176.300 0.003 0.000 1.107 162 R CA -0.836 55.266 56.100 0.003 0.000 1.084 162 R CB 0.574 30.876 30.300 0.004 0.000 1.205 162 R HN 0.645 nan 8.270 nan 0.000 0.515 163 A N 1.158 123.980 122.820 0.003 0.000 1.917 163 A HA -0.220 4.101 4.320 0.001 0.000 0.219 163 A C 1.235 178.820 177.584 0.002 0.000 1.182 163 A CA 2.202 54.240 52.037 0.002 0.000 0.633 163 A CB -0.658 18.344 19.000 0.002 0.000 0.819 163 A HN 0.855 nan 8.150 nan 0.000 0.448 164 D N -1.403 118.998 120.400 0.003 0.000 2.338 164 D HA 0.013 4.654 4.640 0.001 0.000 0.239 164 D C 0.505 176.806 176.300 0.002 0.000 1.095 164 D CA 0.583 54.585 54.000 0.002 0.000 0.888 164 D CB -0.481 40.321 40.800 0.003 0.000 0.899 164 D HN 0.556 nan 8.370 nan 0.000 0.525 165 K N -0.902 119.499 120.400 0.002 0.000 3.472 165 K HA -0.199 4.122 4.320 0.001 0.000 0.315 165 K C 0.178 176.780 176.600 0.002 0.000 1.320 165 K CA 0.969 57.257 56.287 0.002 0.000 0.962 165 K CB -2.072 30.429 32.500 0.002 0.000 1.251 165 K HN 0.471 nan 8.250 nan 0.000 0.443 166 S N 0.817 116.519 115.700 0.003 0.000 2.585 166 S HA 0.494 4.964 4.470 0.001 0.000 0.273 166 S C 0.081 174.683 174.600 0.004 0.000 1.339 166 S CA 0.090 58.292 58.200 0.003 0.000 1.028 166 S CB 1.677 64.880 63.200 0.004 0.000 0.906 166 S HN 0.453 nan 8.310 nan 0.000 0.528 167 S N 0.585 116.288 115.700 0.004 0.000 2.546 167 S HA 0.619 5.089 4.470 0.001 0.000 0.272 167 S C -0.628 173.975 174.600 0.006 0.000 1.140 167 S CA -0.694 57.508 58.200 0.004 0.000 0.920 167 S CB 1.087 64.289 63.200 0.003 0.000 1.083 167 S HN 1.207 nan 8.310 nan 0.000 0.476 168 T N -0.068 114.491 114.554 0.007 0.000 2.794 168 T HA 0.661 5.011 4.350 0.001 0.000 0.280 168 T C -0.742 173.963 174.700 0.009 0.000 0.987 168 T CA -0.701 61.404 62.100 0.009 0.000 0.993 168 T CB 0.990 69.865 68.868 0.011 0.000 0.939 168 T HN 0.719 nan 8.240 nan 0.000 0.449 169 E N 2.370 122.573 120.200 0.005 0.000 2.145 169 E HA 0.306 4.657 4.350 0.001 0.000 0.262 169 E C -0.611 175.984 176.600 -0.008 0.000 0.883 169 E CA -0.689 55.714 56.400 0.005 0.000 0.748 169 E CB 1.614 31.316 29.700 0.003 0.000 1.140 169 E HN 0.663 nan 8.360 nan 0.000 0.417 170 E N 2.829 123.027 120.200 -0.004 0.000 2.179 170 E HA 0.359 4.709 4.350 0.001 0.000 0.275 170 E C -0.640 175.906 176.600 -0.091 0.000 0.945 170 E CA -0.733 55.607 56.400 -0.100 0.000 0.792 170 E CB 2.077 31.693 29.700 -0.140 0.000 1.125 170 E HN 0.166 nan 8.360 nan 0.000 0.397 171 K N 2.378 122.655 120.400 -0.205 0.000 2.270 171 K HA 0.476 4.797 4.320 0.001 0.000 0.255 171 K C -1.019 175.425 176.600 -0.259 0.000 0.936 171 K CA -0.588 55.647 56.287 -0.087 0.000 0.809 171 K CB 1.139 33.623 32.500 -0.028 0.000 1.131 171 K HN 0.270 nan 8.250 nan 0.000 0.427 172 F N 0.931 120.842 119.950 -0.065 0.000 2.575 172 F HA 0.299 4.827 4.527 0.001 0.000 0.330 172 F C 0.727 176.502 175.800 -0.042 0.000 1.056 172 F CA -1.171 56.789 58.000 -0.067 0.000 0.964 172 F CB 0.846 39.791 39.000 -0.091 0.000 1.258 172 F HN 0.545 nan 8.300 nan 0.000 0.484 173 N N -0.442 118.349 118.700 0.151 0.000 2.405 173 N HA 0.196 4.937 4.740 0.001 0.000 0.269 173 N C 0.316 175.872 175.510 0.077 0.000 1.249 173 N CA -0.521 52.581 53.050 0.086 0.000 0.974 173 N CB 0.302 38.823 38.487 0.057 0.000 1.204 173 N HN 0.518 nan 8.380 nan 0.000 0.565 174 E N -0.997 119.235 120.200 0.052 0.000 2.267 174 E HA -0.145 4.205 4.350 0.001 0.000 0.197 174 E C 1.018 177.642 176.600 0.040 0.000 0.998 174 E CA 0.977 57.402 56.400 0.042 0.000 0.830 174 E CB -0.021 29.700 29.700 0.034 0.000 0.751 174 E HN 0.510 nan 8.360 nan 0.000 0.491 175 K N -0.644 119.782 120.400 0.043 0.000 2.426 175 K HA -0.009 4.311 4.320 0.001 0.000 0.193 175 K C 0.706 177.332 176.600 0.043 0.000 1.028 175 K CA 0.860 57.170 56.287 0.038 0.000 1.047 175 K CB 0.296 32.816 32.500 0.033 0.000 0.821 175 K HN 0.239 nan 8.250 nan 0.000 0.513 176 G N 1.584 110.421 108.800 0.061 0.000 2.132 176 G HA2 -0.185 3.775 3.960 0.001 0.000 0.234 176 G HA3 -0.185 3.775 3.960 0.001 0.000 0.234 176 G C -0.331 174.649 174.900 0.132 0.000 0.989 176 G CA 0.036 45.173 45.100 0.062 0.000 0.676 176 G HN 0.384 nan 8.290 nan 0.000 0.522 177 E N -0.550 119.730 120.200 0.133 0.000 2.222 177 E HA 0.467 4.817 4.350 0.001 0.000 0.272 177 E C 0.423 177.057 176.600 0.056 0.000 0.982 177 E CA -0.895 55.562 56.400 0.095 0.000 0.842 177 E CB 1.873 31.589 29.700 0.027 0.000 1.144 177 E HN 0.254 nan 8.360 nan 0.000 0.397 178 L N 2.006 123.130 121.223 -0.164 0.000 2.453 178 L HA -0.047 4.293 4.340 0.001 0.000 0.272 178 L C 1.235 177.883 176.870 -0.370 0.000 1.182 178 L CA 0.472 54.967 54.840 -0.576 0.000 0.858 178 L CB 0.627 42.147 42.059 -0.898 0.000 1.120 178 L HN 0.602 nan 8.230 nan 0.000 0.474 179 S N 2.698 118.234 115.700 -0.274 0.000 2.613 179 S HA 0.202 4.672 4.470 0.001 0.000 0.235 179 S C 0.287 174.973 174.600 0.143 0.000 1.073 179 S CA -0.347 57.849 58.200 -0.007 0.000 0.899 179 S CB 0.464 63.659 63.200 -0.008 0.000 0.818 179 S HN 0.747 nan 8.310 nan 0.000 0.484 180 E N 0.251 120.473 120.200 0.036 0.000 2.335 180 E HA 0.487 4.838 4.350 0.001 0.000 0.280 180 E C -2.001 174.615 176.600 0.025 0.000 0.918 180 E CA -0.572 55.883 56.400 0.091 0.000 0.765 180 E CB 1.756 31.466 29.700 0.016 0.000 1.218 180 E HN 0.263 nan 8.360 nan 0.000 0.425 181 K N 3.568 124.027 120.400 0.099 0.000 2.513 181 K HA 0.353 4.673 4.320 0.001 0.000 0.251 181 K C -1.755 174.866 176.600 0.036 0.000 0.939 181 K CA -0.716 55.598 56.287 0.046 0.000 0.793 181 K CB 1.712 34.272 32.500 0.100 0.000 1.241 181 K HN 0.351 nan 8.250 nan 0.000 0.431 182 K N 6.484 126.892 120.400 0.013 0.000 2.502 182 K HA 0.355 4.676 4.320 0.001 0.000 0.254 182 K C -0.886 175.720 176.600 0.009 0.000 0.947 182 K CA -0.616 55.677 56.287 0.009 0.000 0.834 182 K CB 0.927 33.429 32.500 0.003 0.000 1.112 182 K HN 0.606 nan 8.250 nan 0.000 0.427 183 I N 3.167 123.743 120.570 0.011 0.000 2.371 183 I HA 0.140 4.310 4.170 0.001 0.000 0.290 183 I C 0.068 176.189 176.117 0.006 0.000 1.028 183 I CA -0.267 61.039 61.300 0.009 0.000 1.345 183 I CB 1.666 39.673 38.000 0.011 0.000 1.407 183 I HN 0.452 nan 8.210 nan 0.000 0.501 184 T N 6.164 120.721 114.554 0.005 0.000 2.779 184 T HA 0.437 4.788 4.350 0.001 0.000 0.280 184 T C -0.082 174.620 174.700 0.004 0.000 0.987 184 T CA -0.569 61.533 62.100 0.004 0.000 0.966 184 T CB 1.309 70.178 68.868 0.003 0.000 0.933 184 T HN 0.418 nan 8.240 nan 0.000 0.442 185 R N 1.385 121.887 120.500 0.004 0.000 2.596 185 R HA 0.695 5.036 4.340 0.001 0.000 0.267 185 R C 1.361 177.663 176.300 0.003 0.000 1.026 185 R CA -0.356 55.747 56.100 0.004 0.000 1.087 185 R CB 0.324 30.626 30.300 0.004 0.000 1.132 185 R HN 0.671 nan 8.270 nan 0.000 0.531 186 A N 0.910 123.732 122.820 0.003 0.000 2.070 186 A HA -0.135 4.185 4.320 0.001 0.000 0.220 186 A C 0.630 178.215 177.584 0.003 0.000 1.159 186 A CA 1.749 53.788 52.037 0.003 0.000 0.656 186 A CB -0.510 18.491 19.000 0.003 0.000 0.800 186 A HN 0.796 nan 8.150 nan 0.000 0.453 187 D N -2.031 118.370 120.400 0.003 0.000 2.342 187 D HA 0.080 4.720 4.640 0.001 0.000 0.221 187 D C 0.270 176.572 176.300 0.002 0.000 1.101 187 D CA -0.028 53.974 54.000 0.003 0.000 0.837 187 D CB 0.021 40.822 40.800 0.003 0.000 0.938 187 D HN 0.107 nan 8.370 nan 0.000 0.508 188 K N -0.262 120.140 120.400 0.002 0.000 3.281 188 K HA -0.138 4.182 4.320 0.001 0.000 0.295 188 K C -0.160 176.441 176.600 0.002 0.000 1.233 188 K CA 0.881 57.169 56.287 0.002 0.000 0.866 188 K CB -2.660 29.841 32.500 0.002 0.000 1.265 188 K HN 0.580 nan 8.250 nan 0.000 0.482 189 S N 0.042 115.743 115.700 0.003 0.000 2.616 189 S HA 0.711 5.182 4.470 0.001 0.000 0.277 189 S C 0.228 174.829 174.600 0.003 0.000 1.234 189 S CA -0.041 58.160 58.200 0.003 0.000 1.028 189 S CB 2.344 65.546 63.200 0.004 0.000 0.988 189 S HN 0.355 nan 8.310 nan 0.000 0.522 190 S N 0.348 116.050 115.700 0.003 0.000 2.540 190 S HA 0.628 5.099 4.470 0.001 0.000 0.275 190 S C -0.981 173.620 174.600 0.002 0.000 1.123 190 S CA -0.858 57.343 58.200 0.003 0.000 0.907 190 S CB 1.374 64.575 63.200 0.001 0.000 1.081 190 S HN 0.684 nan 8.310 nan 0.000 0.476 191 T N 1.948 116.504 114.554 0.004 0.000 2.874 191 T HA 0.398 4.749 4.350 0.001 0.000 0.321 191 T C -0.553 174.148 174.700 0.000 0.000 1.075 191 T CA -0.359 61.743 62.100 0.003 0.000 0.966 191 T CB 0.565 69.437 68.868 0.008 0.000 1.001 191 T HN 0.729 nan 8.240 nan 0.000 0.476 192 E N 2.722 122.917 120.200 -0.008 0.000 2.229 192 E HA 0.223 4.574 4.350 0.001 0.000 0.283 192 E C -0.373 176.202 176.600 -0.042 0.000 1.030 192 E CA -0.405 55.985 56.400 -0.015 0.000 0.836 192 E CB 0.731 30.422 29.700 -0.016 0.000 1.068 192 E HN 0.529 nan 8.360 nan 0.000 0.401 193 E N 3.734 123.899 120.200 -0.058 0.000 2.210 193 E HA 0.307 4.658 4.350 0.001 0.000 0.266 193 E C -1.005 175.438 176.600 -0.261 0.000 0.883 193 E CA -0.751 55.531 56.400 -0.198 0.000 0.761 193 E CB 2.032 31.603 29.700 -0.215 0.000 1.156 193 E HN 0.263 nan 8.360 nan 0.000 0.412 194 K N 2.241 122.421 120.400 -0.366 0.000 2.164 194 K HA 0.539 4.860 4.320 0.001 0.000 0.258 194 K C -0.965 175.342 176.600 -0.488 0.000 0.951 194 K CA -0.540 55.596 56.287 -0.252 0.000 0.844 194 K CB 1.239 33.674 32.500 -0.108 0.000 1.099 194 K HN 0.262 nan 8.250 nan 0.000 0.435 195 F N 0.950 120.866 119.950 -0.057 0.000 2.579 195 F HA 0.303 4.830 4.527 0.001 0.000 0.324 195 F C 0.696 176.472 175.800 -0.040 0.000 1.058 195 F CA -0.945 57.019 58.000 -0.060 0.000 0.944 195 F CB 1.255 40.201 39.000 -0.090 0.000 1.245 195 F HN 0.603 nan 8.300 nan 0.000 0.477 196 N N -0.159 118.632 118.700 0.152 0.000 2.531 196 N HA 0.192 4.933 4.740 0.001 0.000 0.301 196 N C 0.381 175.934 175.510 0.073 0.000 1.310 196 N CA -0.421 52.679 53.050 0.083 0.000 0.949 196 N CB 0.069 38.589 38.487 0.055 0.000 1.111 196 N HN 0.452 nan 8.380 nan 0.000 0.565 197 E N -1.209 119.020 120.200 0.048 0.000 2.472 197 E HA -0.005 4.346 4.350 0.001 0.000 0.200 197 E C 0.280 176.901 176.600 0.034 0.000 1.046 197 E CA 0.955 57.378 56.400 0.038 0.000 0.871 197 E CB -0.085 29.633 29.700 0.029 0.000 0.806 197 E HN 0.515 nan 8.360 nan 0.000 0.533 198 K N -1.503 118.921 120.400 0.040 0.000 2.374 198 K HA 0.251 4.571 4.320 0.001 0.000 0.202 198 K C 0.613 177.231 176.600 0.029 0.000 1.040 198 K CA 0.419 56.724 56.287 0.030 0.000 1.085 198 K CB 1.179 33.696 32.500 0.028 0.000 0.873 198 K HN 0.118 nan 8.250 nan 0.000 0.539 199 G N 2.167 110.991 108.800 0.040 0.000 2.147 199 G HA2 -0.253 3.708 3.960 0.001 0.000 0.244 199 G HA3 -0.253 3.708 3.960 0.001 0.000 0.244 199 G C -0.400 174.565 174.900 0.109 0.000 1.005 199 G CA 0.087 45.189 45.100 0.005 0.000 0.713 199 G HN 0.265 nan 8.290 nan 0.000 0.515 200 E N -0.169 120.131 120.200 0.167 0.000 2.191 200 E HA 0.602 4.953 4.350 0.001 0.000 0.278 200 E C 0.592 177.283 176.600 0.152 0.000 0.972 200 E CA -1.006 55.477 56.400 0.139 0.000 0.804 200 E CB 0.881 30.612 29.700 0.051 0.000 1.110 200 E HN 0.262 nan 8.360 nan 0.000 0.394 201 L N 3.803 125.023 121.223 -0.005 0.000 2.562 201 L HA 0.022 4.363 4.340 0.001 0.000 0.271 201 L C 0.829 177.550 176.870 -0.248 0.000 1.167 201 L CA 0.503 55.118 54.840 -0.375 0.000 0.917 201 L CB 0.405 42.128 42.059 -0.560 0.000 1.187 201 L HN 0.780 nan 8.230 nan 0.000 0.482 202 S N 3.135 118.724 115.700 -0.185 0.000 2.475 202 S HA 0.116 4.586 4.470 0.001 0.000 0.224 202 S C 0.440 175.106 174.600 0.110 0.000 1.042 202 S CA -0.167 58.032 58.200 -0.001 0.000 0.935 202 S CB 0.396 63.588 63.200 -0.013 0.000 0.801 202 S HN 0.750 nan 8.310 nan 0.000 0.509 203 E N 0.504 120.718 120.200 0.023 0.000 2.451 203 E HA 0.319 4.669 4.350 0.001 0.000 0.295 203 E C -2.082 174.514 176.600 -0.007 0.000 0.966 203 E CA -0.357 56.083 56.400 0.066 0.000 0.808 203 E CB 1.799 31.496 29.700 -0.006 0.000 1.242 203 E HN 0.343 nan 8.360 nan 0.000 0.412 204 K N 3.778 124.218 120.400 0.066 0.000 2.378 204 K HA 0.433 4.753 4.320 0.001 0.000 0.252 204 K C -1.315 175.288 176.600 0.005 0.000 0.931 204 K CA -0.712 55.583 56.287 0.014 0.000 0.794 204 K CB 1.691 34.229 32.500 0.063 0.000 1.181 204 K HN 0.307 nan 8.250 nan 0.000 0.425 205 K N 6.430 126.824 120.400 -0.011 0.000 2.579 205 K HA 0.294 4.615 4.320 0.001 0.000 0.225 205 K C -0.968 175.629 176.600 -0.004 0.000 0.992 205 K CA -0.516 55.765 56.287 -0.009 0.000 1.018 205 K CB 0.571 33.062 32.500 -0.014 0.000 1.249 205 K HN 0.655 nan 8.250 nan 0.000 0.489 206 I N 2.959 123.530 120.570 0.002 0.000 2.517 206 I HA 0.003 4.173 4.170 0.001 0.000 0.285 206 I C 0.516 176.634 176.117 0.002 0.000 1.106 206 I CA 0.289 61.592 61.300 0.003 0.000 1.402 206 I CB 1.247 39.252 38.000 0.008 0.000 1.399 206 I HN 0.454 nan 8.210 nan 0.000 0.535 207 T N 6.975 121.530 114.554 0.001 0.000 2.792 207 T HA 0.464 4.815 4.350 0.001 0.000 0.280 207 T C -0.082 174.619 174.700 0.002 0.000 0.990 207 T CA -0.645 61.456 62.100 0.001 0.000 0.960 207 T CB 0.770 69.638 68.868 -0.001 0.000 0.939 207 T HN 0.537 nan 8.240 nan 0.000 0.439 208 R N 2.503 123.005 120.500 0.003 0.000 2.553 208 R HA 0.659 4.999 4.340 0.001 0.000 0.263 208 R C 1.651 177.953 176.300 0.003 0.000 1.066 208 R CA -0.233 55.869 56.100 0.004 0.000 1.135 208 R CB 0.532 30.835 30.300 0.004 0.000 1.148 208 R HN 0.772 nan 8.270 nan 0.000 0.558 209 A N 1.038 123.860 122.820 0.003 0.000 2.019 209 A HA -0.171 4.150 4.320 0.001 0.000 0.219 209 A C 1.174 178.760 177.584 0.003 0.000 1.164 209 A CA 1.887 53.925 52.037 0.003 0.000 0.644 209 A CB -0.450 18.552 19.000 0.003 0.000 0.805 209 A HN 0.833 nan 8.150 nan 0.000 0.449 210 D N -1.475 118.927 120.400 0.003 0.000 2.323 210 D HA -0.014 4.626 4.640 0.001 0.000 0.239 210 D C 0.411 176.712 176.300 0.002 0.000 1.129 210 D CA 0.355 54.357 54.000 0.003 0.000 0.865 210 D CB -0.168 40.634 40.800 0.004 0.000 0.913 210 D HN 0.286 nan 8.370 nan 0.000 0.517 211 K N -0.829 119.572 120.400 0.002 0.000 3.547 211 K HA -0.177 4.143 4.320 0.001 0.000 0.309 211 K C 0.482 177.083 176.600 0.001 0.000 1.324 211 K CA 1.092 57.380 56.287 0.001 0.000 0.988 211 K CB -2.702 29.798 32.500 0.001 0.000 1.261 211 K HN 0.566 nan 8.250 nan 0.000 0.444 212 S N 0.807 116.508 115.700 0.002 0.000 2.655 212 S HA 0.628 5.098 4.470 0.001 0.000 0.265 212 S C 0.214 174.816 174.600 0.002 0.000 1.240 212 S CA 0.217 58.418 58.200 0.002 0.000 0.986 212 S CB 2.102 65.304 63.200 0.004 0.000 0.985 212 S HN 0.575 nan 8.310 nan 0.000 0.562 213 S N -0.368 115.334 115.700 0.002 0.000 2.584 213 S HA 0.422 4.892 4.470 0.001 0.000 0.280 213 S C -0.910 173.692 174.600 0.002 0.000 1.162 213 S CA -0.810 57.391 58.200 0.002 0.000 0.951 213 S CB 0.764 63.963 63.200 -0.001 0.000 1.108 213 S HN 0.725 nan 8.310 nan 0.000 0.464 214 T N 3.137 117.693 114.554 0.004 0.000 2.780 214 T HA 0.442 4.793 4.350 0.001 0.000 0.294 214 T C -0.327 174.371 174.700 -0.003 0.000 0.949 214 T CA -0.186 61.917 62.100 0.004 0.000 1.074 214 T CB 0.800 69.673 68.868 0.008 0.000 0.910 214 T HN 0.730 nan 8.240 nan 0.000 0.501 215 E N 2.543 122.737 120.200 -0.010 0.000 2.222 215 E HA 0.320 4.671 4.350 0.001 0.000 0.267 215 E C -0.935 175.633 176.600 -0.054 0.000 0.884 215 E CA -0.638 55.748 56.400 -0.023 0.000 0.764 215 E CB 1.243 30.930 29.700 -0.021 0.000 1.169 215 E HN 0.601 nan 8.360 nan 0.000 0.413 216 E N 3.108 123.256 120.200 -0.087 0.000 2.238 216 E HA 0.400 4.751 4.350 0.001 0.000 0.267 216 E C -0.972 175.455 176.600 -0.289 0.000 0.887 216 E CA -0.851 55.403 56.400 -0.243 0.000 0.769 216 E CB 2.519 32.023 29.700 -0.328 0.000 1.187 216 E HN 0.237 nan 8.360 nan 0.000 0.416 217 K N 1.700 121.860 120.400 -0.401 0.000 2.267 217 K HA 0.567 4.887 4.320 0.001 0.000 0.246 217 K C -1.154 175.125 176.600 -0.534 0.000 0.954 217 K CA -0.662 55.454 56.287 -0.284 0.000 0.824 217 K CB 1.292 33.718 32.500 -0.124 0.000 1.167 217 K HN 0.297 nan 8.250 nan 0.000 0.431 218 F N 1.480 121.389 119.950 -0.068 0.000 2.540 218 F HA 0.231 4.758 4.527 0.001 0.000 0.317 218 F C 0.489 176.264 175.800 -0.042 0.000 1.104 218 F CA -1.167 56.793 58.000 -0.067 0.000 0.913 218 F CB 1.320 40.270 39.000 -0.083 0.000 1.170 218 F HN 0.568 nan 8.300 nan 0.000 0.450 219 N N 0.939 119.716 118.700 0.129 0.000 2.288 219 N HA 0.033 4.773 4.740 0.001 0.000 0.237 219 N C -0.291 175.269 175.510 0.083 0.000 1.311 219 N CA -0.530 52.569 53.050 0.082 0.000 0.909 219 N CB 0.183 38.704 38.487 0.056 0.000 1.167 219 N HN 0.616 nan 8.380 nan 0.000 0.476 220 E N -0.930 119.302 120.200 0.053 0.000 1.979 220 E HA 0.095 4.445 4.350 0.001 0.000 0.285 220 E C -0.413 176.208 176.600 0.035 0.000 1.188 220 E CA -0.076 56.348 56.400 0.041 0.000 1.214 220 E CB -0.072 29.647 29.700 0.031 0.000 1.210 220 E HN 0.819 nan 8.360 nan 0.000 0.477 221 K N 0.150 120.573 120.400 0.040 0.000 2.570 221 K HA 0.127 4.447 4.320 0.001 0.000 0.201 221 K C 0.911 177.528 176.600 0.028 0.000 1.730 221 K CA 0.592 56.897 56.287 0.031 0.000 1.034 221 K CB 0.547 33.067 32.500 0.033 0.000 1.471 221 K HN 0.422 nan 8.250 nan 0.000 0.608 222 G N 1.297 110.121 108.800 0.040 0.000 2.254 222 G HA2 -0.232 3.728 3.960 0.001 0.000 0.225 222 G HA3 -0.232 3.728 3.960 0.001 0.000 0.225 222 G C -0.386 174.592 174.900 0.130 0.000 1.003 222 G CA 0.162 45.273 45.100 0.019 0.000 0.622 222 G HN 0.331 nan 8.290 nan 0.000 0.507 223 E N 0.411 120.693 120.200 0.137 0.000 2.373 223 E HA 0.564 4.915 4.350 0.001 0.000 0.263 223 E C 0.463 177.143 176.600 0.132 0.000 1.073 223 E CA -0.648 55.825 56.400 0.122 0.000 0.894 223 E CB 1.424 31.150 29.700 0.045 0.000 1.008 223 E HN 0.243 nan 8.360 nan 0.000 0.420 224 L N 2.778 123.946 121.223 -0.091 0.000 2.500 224 L HA -0.027 4.313 4.340 0.001 0.000 0.272 224 L C 0.969 177.632 176.870 -0.346 0.000 1.149 224 L CA 0.229 54.768 54.840 -0.501 0.000 0.897 224 L CB 0.436 42.017 42.059 -0.796 0.000 1.178 224 L HN 0.735 nan 8.230 nan 0.000 0.473 225 S N 2.578 118.132 115.700 -0.243 0.000 2.475 225 S HA 0.075 4.545 4.470 0.001 0.000 0.224 225 S C 0.419 175.073 174.600 0.090 0.000 1.042 225 S CA -0.221 57.962 58.200 -0.029 0.000 0.935 225 S CB 0.352 63.543 63.200 -0.015 0.000 0.801 225 S HN 0.728 nan 8.310 nan 0.000 0.509 226 E N 0.343 120.541 120.200 -0.003 0.000 2.304 226 E HA 0.505 4.855 4.350 0.001 0.000 0.277 226 E C -1.840 174.800 176.600 0.066 0.000 0.898 226 E CA -0.620 55.847 56.400 0.113 0.000 0.764 226 E CB 1.668 31.382 29.700 0.023 0.000 1.216 226 E HN 0.191 nan 8.360 nan 0.000 0.419 227 K N 3.045 123.607 120.400 0.270 0.000 2.259 227 K HA 0.389 4.709 4.320 0.001 0.000 0.252 227 K C -1.279 175.369 176.600 0.079 0.000 0.936 227 K CA -0.733 55.645 56.287 0.151 0.000 0.810 227 K CB 1.487 34.177 32.500 0.316 0.000 1.143 227 K HN 0.317 nan 8.250 nan 0.000 0.427 228 K N 5.830 126.247 120.400 0.027 0.000 2.640 228 K HA 0.289 4.609 4.320 0.001 0.000 0.245 228 K C -1.348 175.257 176.600 0.009 0.000 0.962 228 K CA -0.469 55.825 56.287 0.012 0.000 0.896 228 K CB 0.727 33.226 32.500 -0.002 0.000 1.147 228 K HN 0.617 nan 8.250 nan 0.000 0.445 229 I N 3.636 124.214 120.570 0.014 0.000 2.301 229 I HA 0.106 4.276 4.170 0.001 0.000 0.292 229 I C 0.171 176.291 176.117 0.005 0.000 1.046 229 I CA -0.219 61.087 61.300 0.011 0.000 1.282 229 I CB 1.597 39.607 38.000 0.017 0.000 1.409 229 I HN 0.432 nan 8.210 nan 0.000 0.484 230 T N 6.520 121.075 114.554 0.002 0.000 2.845 230 T HA 0.395 4.745 4.350 0.001 0.000 0.288 230 T C 0.308 175.009 174.700 0.002 0.000 0.980 230 T CA -0.468 61.632 62.100 -0.000 0.000 1.071 230 T CB 0.940 69.807 68.868 -0.003 0.000 0.941 230 T HN 0.475 nan 8.240 nan 0.000 0.487 231 R N 0.955 121.456 120.500 0.002 0.000 2.549 231 R HA 0.596 4.937 4.340 0.001 0.000 0.259 231 R C 1.696 177.998 176.300 0.002 0.000 1.095 231 R CA -0.299 55.803 56.100 0.003 0.000 1.148 231 R CB 0.241 30.544 30.300 0.005 0.000 1.181 231 R HN 0.719 nan 8.270 nan 0.000 0.571 232 A N 1.029 123.851 122.820 0.003 0.000 1.892 232 A HA -0.190 4.131 4.320 0.001 0.000 0.218 232 A C 1.020 178.605 177.584 0.001 0.000 1.188 232 A CA 2.078 54.116 52.037 0.002 0.000 0.631 232 A CB -0.591 18.411 19.000 0.003 0.000 0.822 232 A HN 0.871 nan 8.150 nan 0.000 0.447 233 D N -1.446 118.955 120.400 0.002 0.000 2.346 233 D HA 0.009 4.649 4.640 0.001 0.000 0.248 233 D C 0.004 176.303 176.300 -0.001 0.000 1.173 233 D CA 0.547 54.548 54.000 0.001 0.000 0.878 233 D CB -0.008 40.794 40.800 0.003 0.000 0.919 233 D HN 0.297 nan 8.370 nan 0.000 0.513 234 K N -0.596 119.803 120.400 -0.002 0.000 3.572 234 K HA -0.186 4.135 4.320 0.001 0.000 0.306 234 K C 0.411 177.007 176.600 -0.006 0.000 1.286 234 K CA 1.118 57.403 56.287 -0.004 0.000 1.010 234 K CB -2.692 29.805 32.500 -0.006 0.000 1.268 234 K HN 0.571 nan 8.250 nan 0.000 0.438 235 S N 1.093 116.791 115.700 -0.004 0.000 2.572 235 S HA 0.478 4.949 4.470 0.001 0.000 0.279 235 S C 0.378 174.976 174.600 -0.004 0.000 1.341 235 S CA 0.144 58.341 58.200 -0.005 0.000 1.043 235 S CB 1.654 64.853 63.200 -0.001 0.000 0.887 235 S HN 0.450 nan 8.310 nan 0.000 0.516 236 S N 0.892 116.588 115.700 -0.007 0.000 2.564 236 S HA 0.670 5.141 4.470 0.001 0.000 0.274 236 S C -0.975 173.622 174.600 -0.005 0.000 1.124 236 S CA -0.932 57.264 58.200 -0.006 0.000 0.869 236 S CB 1.530 64.725 63.200 -0.009 0.000 1.105 236 S HN 0.702 nan 8.310 nan 0.000 0.472 237 T N 1.680 116.234 114.554 -0.001 0.000 2.893 237 T HA 0.420 4.770 4.350 0.001 0.000 0.324 237 T C -0.683 174.014 174.700 -0.005 0.000 1.082 237 T CA -0.379 61.721 62.100 0.000 0.000 0.983 237 T CB 0.815 69.688 68.868 0.008 0.000 1.005 237 T HN 0.730 nan 8.240 nan 0.000 0.475 238 E N 2.811 123.002 120.200 -0.015 0.000 2.259 238 E HA 0.256 4.606 4.350 0.001 0.000 0.281 238 E C -0.483 176.092 176.600 -0.042 0.000 1.027 238 E CA -0.409 55.980 56.400 -0.019 0.000 0.838 238 E CB 0.739 30.425 29.700 -0.023 0.000 1.066 238 E HN 0.531 nan 8.360 nan 0.000 0.401 239 E N 3.632 123.797 120.200 -0.059 0.000 2.234 239 E HA 0.301 4.652 4.350 0.001 0.000 0.266 239 E C -0.978 175.505 176.600 -0.195 0.000 0.877 239 E CA -0.861 55.423 56.400 -0.193 0.000 0.758 239 E CB 2.056 31.540 29.700 -0.359 0.000 1.170 239 E HN 0.283 nan 8.360 nan 0.000 0.415 240 K N 2.259 122.525 120.400 -0.224 0.000 2.138 240 K HA 0.445 4.765 4.320 0.001 0.000 0.263 240 K C -0.824 175.621 176.600 -0.258 0.000 0.965 240 K CA -0.500 55.720 56.287 -0.111 0.000 0.868 240 K CB 0.983 33.456 32.500 -0.045 0.000 1.083 240 K HN 0.269 nan 8.250 nan 0.000 0.443 241 F N 1.564 121.489 119.950 -0.042 0.000 2.470 241 F HA 0.216 4.743 4.527 0.001 0.000 0.329 241 F C 0.970 176.756 175.800 -0.024 0.000 1.072 241 F CA -0.795 57.184 58.000 -0.034 0.000 0.989 241 F CB 1.012 39.984 39.000 -0.046 0.000 1.193 241 F HN 0.595 nan 8.300 nan 0.000 0.481 242 N N 0.272 119.060 118.700 0.147 0.000 2.620 242 N HA 0.138 4.878 4.740 0.001 0.000 0.307 242 N C 0.691 176.251 175.510 0.085 0.000 1.316 242 N CA -0.373 52.727 53.050 0.084 0.000 0.931 242 N CB -0.090 38.422 38.487 0.042 0.000 1.116 242 N HN 0.564 nan 8.380 nan 0.000 0.573 243 E N -0.126 120.106 120.200 0.054 0.000 2.285 243 E HA -0.092 4.258 4.350 0.001 0.000 0.194 243 E C 0.513 177.139 176.600 0.044 0.000 0.997 243 E CA 1.065 57.492 56.400 0.045 0.000 0.845 243 E CB -0.332 29.387 29.700 0.032 0.000 0.782 243 E HN 0.668 nan 8.360 nan 0.000 0.491 244 K N 0.210 120.637 120.400 0.046 0.000 2.487 244 K HA 0.150 4.470 4.320 0.001 0.000 0.192 244 K C 1.063 177.699 176.600 0.059 0.000 1.027 244 K CA 0.500 56.812 56.287 0.042 0.000 1.054 244 K CB 0.254 32.773 32.500 0.032 0.000 0.824 244 K HN 0.341 nan 8.250 nan 0.000 0.510 245 G N 1.604 110.458 108.800 0.091 0.000 2.217 245 G HA2 -0.293 3.667 3.960 0.001 0.000 0.246 245 G HA3 -0.293 3.667 3.960 0.001 0.000 0.246 245 G C -0.113 174.916 174.900 0.215 0.000 0.990 245 G CA 0.007 45.190 45.100 0.138 0.000 0.627 245 G HN 0.396 nan 8.290 nan 0.000 0.522 246 E N -0.153 120.120 120.200 0.122 0.000 2.392 246 E HA 0.425 4.776 4.350 0.001 0.000 0.256 246 E C 0.376 176.973 176.600 -0.005 0.000 1.145 246 E CA -0.268 56.171 56.400 0.064 0.000 0.929 246 E CB 1.279 30.990 29.700 0.018 0.000 0.998 246 E HN 0.116 nan 8.360 nan 0.000 0.442 247 V N 2.823 122.660 119.914 -0.129 0.000 2.427 247 V HA -0.048 4.073 4.120 0.001 0.000 0.268 247 V C 1.096 177.080 176.094 -0.183 0.000 1.046 247 V CA 0.440 62.551 62.300 -0.316 0.000 0.970 247 V CB 0.830 32.450 31.823 -0.338 0.000 1.001 247 V HN 0.802 nan 8.190 nan 0.000 0.476 248 S N 3.505 119.108 115.700 -0.161 0.000 2.404 248 S HA 0.191 4.661 4.470 0.001 0.000 0.223 248 S C 0.457 175.012 174.600 -0.075 0.000 1.040 248 S CA -0.113 58.037 58.200 -0.084 0.000 0.957 248 S CB 0.210 63.383 63.200 -0.046 0.000 0.826 248 S HN 0.747 nan 8.310 nan 0.000 0.491 249 E N 0.210 120.353 120.200 -0.095 0.000 2.293 249 E HA 0.579 4.930 4.350 0.001 0.000 0.270 249 E C -1.371 175.193 176.600 -0.060 0.000 0.879 249 E CA -0.637 55.734 56.400 -0.049 0.000 0.756 249 E CB 2.161 31.840 29.700 -0.036 0.000 1.208 249 E HN 0.094 nan 8.360 nan 0.000 0.428 250 K N 2.914 123.325 120.400 0.018 0.000 2.443 250 K HA 0.477 4.798 4.320 0.001 0.000 0.252 250 K C -1.347 175.265 176.600 0.019 0.000 0.933 250 K CA -0.550 55.758 56.287 0.035 0.000 0.792 250 K CB 1.151 33.732 32.500 0.135 0.000 1.185 250 K HN 0.498 nan 8.250 nan 0.000 0.425 251 I N 6.345 126.900 120.570 -0.025 0.000 2.405 251 I HA 0.289 4.459 4.170 0.001 0.000 0.280 251 I C -0.239 175.846 176.117 -0.053 0.000 1.027 251 I CA -0.663 60.597 61.300 -0.067 0.000 1.161 251 I CB 1.113 39.075 38.000 -0.063 0.000 1.300 251 I HN 0.431 nan 8.210 nan 0.000 0.463 252 I N 5.639 126.166 120.570 -0.070 0.000 2.363 252 I HA 0.142 4.313 4.170 0.001 0.000 0.292 252 I C 0.333 176.416 176.117 -0.057 0.000 1.075 252 I CA 0.175 61.453 61.300 -0.037 0.000 1.333 252 I CB 0.554 38.553 38.000 -0.002 0.000 1.415 252 I HN 0.465 nan 8.210 nan 0.000 0.502 253 T N 7.065 121.596 114.554 -0.039 0.000 2.767 253 T HA 0.382 4.733 4.350 0.001 0.000 0.288 253 T C 0.367 175.051 174.700 -0.027 0.000 0.963 253 T CA -0.610 61.466 62.100 -0.039 0.000 1.019 253 T CB 0.660 69.507 68.868 -0.034 0.000 0.923 253 T HN 0.470 nan 8.240 nan 0.000 0.468 254 R N 1.482 121.965 120.500 -0.028 0.000 2.546 254 R HA 0.537 4.878 4.340 0.001 0.000 0.266 254 R C 1.587 177.879 176.300 -0.014 0.000 1.086 254 R CA -0.619 55.472 56.100 -0.016 0.000 1.160 254 R CB 0.365 30.657 30.300 -0.013 0.000 1.138 254 R HN 0.680 nan 8.270 nan 0.000 0.567 255 A N 1.329 124.145 122.820 -0.007 0.000 1.933 255 A HA -0.199 4.121 4.320 0.001 0.000 0.218 255 A C 1.244 178.823 177.584 -0.010 0.000 1.175 255 A CA 2.034 54.067 52.037 -0.007 0.000 0.628 255 A CB -0.741 18.259 19.000 -0.001 0.000 0.814 255 A HN 0.887 nan 8.150 nan 0.000 0.444 256 D N -2.270 118.124 120.400 -0.010 0.000 2.371 256 D HA 0.297 4.938 4.640 0.001 0.000 0.234 256 D C 1.203 177.489 176.300 -0.024 0.000 1.049 256 D CA 0.993 54.985 54.000 -0.013 0.000 0.907 256 D CB -0.310 40.485 40.800 -0.009 0.000 0.891 256 D HN 0.641 nan 8.370 nan 0.000 0.531 257 G N 0.148 108.932 108.800 -0.027 0.000 2.363 257 G HA2 -0.355 3.605 3.960 0.001 0.000 0.238 257 G HA3 -0.355 3.605 3.960 0.001 0.000 0.238 257 G C 0.752 175.622 174.900 -0.049 0.000 1.062 257 G CA 0.516 45.594 45.100 -0.036 0.000 0.629 257 G HN 0.812 nan 8.290 nan 0.000 0.514 258 T N -0.169 114.351 114.554 -0.056 0.000 2.855 258 T HA 0.512 4.862 4.350 0.001 0.000 0.314 258 T C 0.306 174.962 174.700 -0.074 0.000 1.077 258 T CA 0.786 62.841 62.100 -0.076 0.000 1.095 258 T CB 1.075 69.895 68.868 -0.080 0.000 0.987 258 T HN 1.326 nan 8.240 nan 0.000 0.546 259 R N 0.996 121.440 120.500 -0.093 0.000 2.698 259 R HA 0.624 4.964 4.340 0.001 0.000 0.275 259 R C -1.513 174.696 176.300 -0.151 0.000 1.001 259 R CA -1.125 54.911 56.100 -0.106 0.000 0.896 259 R CB 1.215 31.457 30.300 -0.097 0.000 1.218 259 R HN 0.550 nan 8.270 nan 0.000 0.462 260 L N 2.157 123.255 121.223 -0.207 0.000 2.264 260 L HA 0.307 4.647 4.340 0.001 0.000 0.289 260 L C -0.175 176.417 176.870 -0.464 0.000 1.044 260 L CA -0.183 54.433 54.840 -0.374 0.000 0.807 260 L CB 1.428 43.194 42.059 -0.488 0.000 1.192 260 L HN 0.636 nan 8.230 nan 0.000 0.425 261 E N 4.509 124.464 120.200 -0.409 0.000 2.070 261 E HA 0.203 4.553 4.350 0.001 0.000 0.261 261 E C -1.373 175.051 176.600 -0.293 0.000 0.926 261 E CA -0.387 55.838 56.400 -0.292 0.000 0.760 261 E CB 0.641 30.250 29.700 -0.152 0.000 1.133 261 E HN 0.401 nan 8.360 nan 0.000 0.420 262 Y N 1.822 122.097 120.300 -0.042 0.000 2.359 262 Y HA 0.171 4.721 4.550 0.001 0.000 0.334 262 Y C 1.082 176.953 175.900 -0.048 0.000 1.058 262 Y CA -0.392 57.681 58.100 -0.044 0.000 1.244 262 Y CB 0.965 39.394 38.460 -0.051 0.000 1.187 262 Y HN 0.312 nan 8.280 nan 0.000 0.510 263 T N -1.312 113.306 114.554 0.106 0.000 2.896 263 T HA 0.585 4.936 4.350 0.001 0.000 0.297 263 T C 0.470 175.186 174.700 0.027 0.000 1.108 263 T CA -0.632 61.493 62.100 0.041 0.000 1.004 263 T CB 1.636 70.512 68.868 0.014 0.000 1.159 263 T HN 1.061 nan 8.240 nan 0.000 0.499 264 G N 1.264 110.068 108.800 0.006 0.000 2.295 264 G HA2 -0.203 3.758 3.960 0.001 0.000 0.287 264 G HA3 -0.203 3.758 3.960 0.001 0.000 0.287 264 G C -0.007 174.888 174.900 -0.008 0.000 1.055 264 G CA -0.001 45.098 45.100 -0.001 0.000 0.922 264 G HN 1.010 nan 8.290 nan 0.000 0.503 265 I N 0.345 120.904 120.570 -0.018 0.000 2.505 265 I HA 0.152 4.323 4.170 0.001 0.000 0.287 265 I C 1.121 177.214 176.117 -0.040 0.000 1.104 265 I CA 0.327 61.604 61.300 -0.038 0.000 1.387 265 I CB 0.473 38.436 38.000 -0.061 0.000 1.404 265 I HN 0.125 nan 8.210 nan 0.000 0.528 266 K N 3.367 123.744 120.400 -0.038 0.000 2.127 266 K HA 0.264 4.585 4.320 0.001 0.000 0.240 266 K C 1.033 177.613 176.600 -0.035 0.000 1.024 266 K CA -0.522 55.746 56.287 -0.030 0.000 0.918 266 K CB 1.073 33.558 32.500 -0.024 0.000 1.108 266 K HN 0.406 nan 8.250 nan 0.000 0.485 267 S N 1.173 116.857 115.700 -0.026 0.000 2.428 267 S HA -0.107 4.364 4.470 0.001 0.000 0.230 267 S C 0.875 175.458 174.600 -0.028 0.000 1.014 267 S CA 1.356 59.542 58.200 -0.024 0.000 0.957 267 S CB -0.239 62.952 63.200 -0.014 0.000 0.784 267 S HN 0.685 nan 8.310 nan 0.000 0.499 268 D N 0.193 120.576 120.400 -0.029 0.000 2.332 268 D HA 0.156 4.797 4.640 0.001 0.000 0.244 268 D C 1.184 177.458 176.300 -0.044 0.000 1.136 268 D CA 0.760 54.741 54.000 -0.032 0.000 0.884 268 D CB -0.928 39.856 40.800 -0.028 0.000 0.906 268 D HN 0.397 nan 8.370 nan 0.000 0.520 269 G N -0.091 108.676 108.800 -0.055 0.000 2.184 269 G HA2 -0.305 3.656 3.960 0.001 0.000 0.264 269 G HA3 -0.305 3.656 3.960 0.001 0.000 0.264 269 G C 0.422 175.266 174.900 -0.094 0.000 0.975 269 G CA 0.641 45.695 45.100 -0.078 0.000 0.642 269 G HN 0.864 nan 8.290 nan 0.000 0.536 270 S N -0.701 114.955 115.700 -0.073 0.000 2.730 270 S HA 0.970 5.440 4.470 0.001 0.000 0.284 270 S C 0.385 174.946 174.600 -0.064 0.000 1.153 270 S CA 0.465 58.623 58.200 -0.071 0.000 0.995 270 S CB 2.658 65.829 63.200 -0.048 0.000 1.058 270 S HN 2.169 nan 8.310 nan 0.000 0.552 271 G N -0.124 108.649 108.800 -0.045 0.000 2.313 271 G HA2 0.331 4.292 3.960 0.001 0.000 0.296 271 G HA3 0.331 4.292 3.960 0.001 0.000 0.296 271 G C -1.760 173.154 174.900 0.023 0.000 1.356 271 G CA -1.006 44.085 45.100 -0.014 0.000 0.833 271 G HN 0.837 nan 8.290 nan 0.000 0.552 272 K N -0.153 120.273 120.400 0.044 0.000 2.218 272 K HA 0.713 5.034 4.320 0.001 0.000 0.276 272 K C 0.048 176.719 176.600 0.119 0.000 1.022 272 K CA 0.072 56.394 56.287 0.058 0.000 0.946 272 K CB 1.138 33.658 32.500 0.033 0.000 1.000 272 K HN 1.036 nan 8.250 nan 0.000 0.468 273 A N 3.616 126.503 122.820 0.111 0.000 2.413 273 A HA 0.586 4.906 4.320 0.001 0.000 0.307 273 A C -1.400 176.185 177.584 0.001 0.000 1.087 273 A CA -0.771 51.336 52.037 0.117 0.000 0.750 273 A CB 1.463 20.609 19.000 0.244 0.000 1.296 273 A HN 0.727 nan 8.150 nan 0.000 0.423 274 K N 0.975 121.322 120.400 -0.088 0.000 2.588 274 K HA 0.319 4.639 4.320 0.001 0.000 0.250 274 K C -1.476 175.050 176.600 -0.124 0.000 0.972 274 K CA -0.155 56.085 56.287 -0.078 0.000 0.821 274 K CB 1.662 34.123 32.500 -0.065 0.000 1.249 274 K HN 0.785 nan 8.250 nan 0.000 0.442 275 E N 3.454 123.604 120.200 -0.082 0.000 2.134 275 E HA 0.230 4.580 4.350 0.001 0.000 0.278 275 E C -1.058 175.485 176.600 -0.096 0.000 0.959 275 E CA -0.737 55.605 56.400 -0.096 0.000 0.783 275 E CB 1.484 31.152 29.700 -0.054 0.000 1.095 275 E HN 0.270 nan 8.360 nan 0.000 0.399 276 V N 6.806 126.648 119.914 -0.120 0.000 2.304 276 V HA 0.193 4.313 4.120 0.001 0.000 0.262 276 V C -0.059 175.926 176.094 -0.182 0.000 1.061 276 V CA -0.271 61.950 62.300 -0.132 0.000 0.872 276 V CB 0.094 31.852 31.823 -0.107 0.000 1.077 276 V HN 0.569 nan 8.190 nan 0.000 0.480 277 L N 3.372 124.412 121.223 -0.304 0.000 2.376 277 L HA 0.550 4.891 4.340 0.001 0.000 0.267 277 L C 0.466 177.069 176.870 -0.445 0.000 1.035 277 L CA -0.945 53.642 54.840 -0.422 0.000 0.800 277 L CB 0.552 42.201 42.059 -0.685 0.000 1.290 277 L HN 0.299 nan 8.230 nan 0.000 0.462 278 K N 0.968 121.156 120.400 -0.353 0.000 2.315 278 K HA 0.339 4.659 4.320 0.001 0.000 0.281 278 K C 0.750 177.233 176.600 -0.195 0.000 1.086 278 K CA 1.179 57.342 56.287 -0.206 0.000 1.042 278 K CB -0.638 31.803 32.500 -0.097 0.000 0.949 278 K HN 0.713 nan 8.250 nan 0.000 0.450 279 G N 2.574 111.306 108.800 -0.113 0.000 2.195 279 G HA2 -0.280 3.680 3.960 0.001 0.000 0.246 279 G HA3 -0.280 3.680 3.960 0.001 0.000 0.246 279 G C -0.526 174.465 174.900 0.151 0.000 0.984 279 G CA 0.516 45.641 45.100 0.042 0.000 0.633 279 G HN 0.701 nan 8.290 nan 0.000 0.525 280 Y N -3.016 117.277 120.300 -0.011 0.000 2.689 280 Y HA 0.729 5.280 4.550 0.001 0.000 0.333 280 Y C -0.861 175.034 175.900 -0.009 0.000 1.208 280 Y CA -1.673 56.421 58.100 -0.009 0.000 1.055 280 Y CB 1.146 39.602 38.460 -0.007 0.000 1.304 280 Y HN 0.418 nan 8.280 nan 0.000 0.455 281 V N 3.310 123.309 119.914 0.141 0.000 2.483 281 V HA 0.398 4.518 4.120 0.001 0.000 0.297 281 V C -0.372 175.793 176.094 0.119 0.000 1.027 281 V CA -0.779 61.551 62.300 0.050 0.000 0.855 281 V CB 1.580 33.413 31.823 0.016 0.000 0.995 281 V HN 0.699 nan 8.190 nan 0.000 0.424 282 L N 4.437 125.721 121.223 0.102 0.000 2.375 282 L HA 0.565 4.905 4.340 0.001 0.000 0.271 282 L C 0.183 177.080 176.870 0.044 0.000 1.107 282 L CA -0.239 54.661 54.840 0.101 0.000 0.806 282 L CB 1.148 43.276 42.059 0.115 0.000 1.146 282 L HN 0.624 nan 8.230 nan 0.000 0.447 283 E N 0.342 120.565 120.200 0.039 0.000 2.277 283 E HA 0.764 5.114 4.350 0.001 0.000 0.266 283 E C -0.304 176.309 176.600 0.022 0.000 0.901 283 E CA -0.500 55.913 56.400 0.022 0.000 0.782 283 E CB 2.512 32.224 29.700 0.020 0.000 1.228 283 E HN 0.744 nan 8.360 nan 0.000 0.424 284 G N 0.154 108.969 108.800 0.024 0.000 2.435 284 G HA2 0.403 4.364 3.960 0.001 0.000 0.296 284 G HA3 0.403 4.364 3.960 0.001 0.000 0.296 284 G C -0.915 174.007 174.900 0.037 0.000 1.240 284 G CA -0.205 44.911 45.100 0.026 0.000 0.872 284 G HN 0.532 nan 8.290 nan 0.000 0.480 285 T N -1.827 112.748 114.554 0.035 0.000 2.883 285 T HA 0.799 5.149 4.350 0.001 0.000 0.284 285 T C -0.810 173.915 174.700 0.041 0.000 1.041 285 T CA -0.848 61.272 62.100 0.034 0.000 1.007 285 T CB 2.012 70.885 68.868 0.008 0.000 1.220 285 T HN 1.060 nan 8.240 nan 0.000 0.552 286 L N 1.877 123.103 121.223 0.004 0.000 2.431 286 L HA 0.697 5.038 4.340 0.001 0.000 0.266 286 L C -0.816 176.003 176.870 -0.086 0.000 0.978 286 L CA -0.410 54.393 54.840 -0.062 0.000 0.822 286 L CB 1.911 43.871 42.059 -0.164 0.000 1.310 286 L HN 1.251 nan 8.230 nan 0.000 0.409 287 T N 0.459 114.956 114.554 -0.094 0.000 2.916 287 T HA 0.618 4.968 4.350 0.001 0.000 0.292 287 T C 1.146 175.787 174.700 -0.099 0.000 1.064 287 T CA 0.012 62.062 62.100 -0.083 0.000 1.011 287 T CB 1.809 70.642 68.868 -0.057 0.000 1.152 287 T HN 0.704 nan 8.240 nan 0.000 0.510 288 A N 1.445 124.215 122.820 -0.083 0.000 1.893 288 A HA -0.300 4.021 4.320 0.001 0.000 0.222 288 A C 2.164 179.701 177.584 -0.079 0.000 1.309 288 A CA 2.763 54.752 52.037 -0.080 0.000 0.681 288 A CB -1.477 17.489 19.000 -0.057 0.000 0.842 288 A HN 1.059 nan 8.150 nan 0.000 0.468 289 E N 0.109 120.272 120.200 -0.063 0.000 2.047 289 E HA -0.094 4.256 4.350 0.001 0.000 0.191 289 E C 0.838 177.401 176.600 -0.061 0.000 0.987 289 E CA 1.205 57.572 56.400 -0.054 0.000 0.799 289 E CB -0.268 29.406 29.700 -0.042 0.000 0.752 289 E HN 0.789 nan 8.360 nan 0.000 0.449 290 K N -0.212 120.149 120.400 -0.066 0.000 2.522 290 K HA 0.399 4.720 4.320 0.001 0.000 0.275 290 K C -1.347 175.220 176.600 -0.055 0.000 1.006 290 K CA -0.867 55.385 56.287 -0.058 0.000 0.890 290 K CB 1.924 34.394 32.500 -0.049 0.000 1.475 290 K HN -0.187 nan 8.250 nan 0.000 0.441 291 T N 1.350 115.895 114.554 -0.015 0.000 2.767 291 T HA 0.303 4.654 4.350 0.001 0.000 0.284 291 T C -0.821 173.886 174.700 0.013 0.000 0.973 291 T CA -0.410 61.715 62.100 0.041 0.000 0.996 291 T CB 1.301 70.281 68.868 0.186 0.000 0.927 291 T HN 0.484 nan 8.240 nan 0.000 0.456 292 T N 4.359 118.916 114.554 0.005 0.000 2.758 292 T HA 0.495 4.846 4.350 0.001 0.000 0.285 292 T C -0.210 174.486 174.700 -0.005 0.000 0.981 292 T CA -0.509 61.578 62.100 -0.022 0.000 0.965 292 T CB 0.236 69.085 68.868 -0.032 0.000 0.927 292 T HN 0.341 nan 8.240 nan 0.000 0.448 293 L N 3.945 125.157 121.223 -0.017 0.000 2.287 293 L HA 0.635 4.976 4.340 0.001 0.000 0.287 293 L C -0.388 176.482 176.870 -0.000 0.000 1.022 293 L CA -0.864 53.977 54.840 0.003 0.000 0.814 293 L CB 1.559 43.627 42.059 0.016 0.000 1.217 293 L HN 0.306 nan 8.230 nan 0.000 0.420 294 V N 4.223 124.144 119.914 0.011 0.000 2.459 294 V HA 0.506 4.627 4.120 0.001 0.000 0.295 294 V C -0.574 175.533 176.094 0.021 0.000 1.029 294 V CA -0.621 61.684 62.300 0.008 0.000 0.874 294 V CB 2.387 34.211 31.823 0.002 0.000 0.985 294 V HN 0.450 nan 8.190 nan 0.000 0.438 295 V N 6.462 126.389 119.914 0.022 0.000 2.488 295 V HA 0.572 4.692 4.120 0.001 0.000 0.293 295 V C -0.544 175.559 176.094 0.015 0.000 1.027 295 V CA -0.546 61.768 62.300 0.023 0.000 0.862 295 V CB 1.465 33.307 31.823 0.032 0.000 1.008 295 V HN 0.874 nan 8.190 nan 0.000 0.428 296 K N 4.411 124.816 120.400 0.010 0.000 2.159 296 K HA 0.661 4.981 4.320 0.001 0.000 0.266 296 K C -0.943 175.660 176.600 0.005 0.000 0.975 296 K CA -0.538 55.753 56.287 0.007 0.000 0.865 296 K CB 2.160 34.662 32.500 0.004 0.000 1.087 296 K HN 0.782 nan 8.250 nan 0.000 0.446 297 E N 1.450 121.653 120.200 0.005 0.000 2.260 297 E HA 0.351 4.702 4.350 0.001 0.000 0.266 297 E C 0.178 176.780 176.600 0.004 0.000 0.887 297 E CA 0.086 56.488 56.400 0.003 0.000 0.777 297 E CB 1.248 30.949 29.700 0.002 0.000 1.205 297 E HN 0.697 nan 8.360 nan 0.000 0.414 298 G N 3.297 112.098 108.800 0.002 0.000 2.634 298 G HA2 -0.424 3.536 3.960 0.001 0.000 0.309 298 G HA3 -0.424 3.536 3.960 0.001 0.000 0.309 298 G C 1.006 175.908 174.900 0.003 0.000 1.265 298 G CA 1.040 46.142 45.100 0.003 0.000 0.998 298 G HN 1.034 nan 8.290 nan 0.000 0.551 299 T N -1.360 113.196 114.554 0.004 0.000 3.081 299 T HA 0.408 4.759 4.350 0.001 0.000 0.255 299 T C 1.092 175.795 174.700 0.005 0.000 1.113 299 T CA 0.919 63.021 62.100 0.003 0.000 1.082 299 T CB 0.107 68.977 68.868 0.003 0.000 0.939 299 T HN 0.867 nan 8.240 nan 0.000 0.506 300 V N 3.207 123.126 119.914 0.007 0.000 2.555 300 V HA 0.476 4.596 4.120 0.001 0.000 0.286 300 V C 0.658 176.758 176.094 0.009 0.000 1.044 300 V CA -0.252 62.054 62.300 0.011 0.000 1.026 300 V CB 0.826 32.658 31.823 0.015 0.000 0.981 300 V HN 0.652 nan 8.190 nan 0.000 0.480 301 T N 4.530 119.089 114.554 0.008 0.000 2.847 301 T HA 0.573 4.923 4.350 0.001 0.000 0.291 301 T C -1.000 173.703 174.700 0.005 0.000 0.998 301 T CA -0.609 61.494 62.100 0.005 0.000 0.967 301 T CB 1.046 69.913 68.868 -0.001 0.000 0.954 301 T HN 0.418 nan 8.240 nan 0.000 0.441 302 L N 3.739 124.971 121.223 0.015 0.000 2.326 302 L HA 0.728 5.068 4.340 0.001 0.000 0.278 302 L C 0.076 176.939 176.870 -0.012 0.000 1.092 302 L CA 0.296 55.147 54.840 0.018 0.000 0.810 302 L CB 1.664 43.762 42.059 0.065 0.000 1.153 302 L HN 0.804 nan 8.230 nan 0.000 0.439 303 S N 4.604 120.265 115.700 -0.065 0.000 2.774 303 S HA 0.350 4.820 4.470 0.001 0.000 0.297 303 S C -0.685 173.797 174.600 -0.198 0.000 1.143 303 S CA -0.792 57.347 58.200 -0.101 0.000 1.090 303 S CB 0.305 63.446 63.200 -0.097 0.000 1.019 303 S HN 0.662 nan 8.310 nan 0.000 0.482 304 K N 4.208 124.503 120.400 -0.175 0.000 2.310 304 K HA 0.271 4.591 4.320 0.001 0.000 0.290 304 K C -0.604 175.871 176.600 -0.209 0.000 1.077 304 K CA -0.346 55.777 56.287 -0.272 0.000 0.922 304 K CB 0.208 32.615 32.500 -0.155 0.000 1.057 304 K HN 0.500 nan 8.250 nan 0.000 0.479 305 N N 4.914 123.450 118.700 -0.273 0.000 2.421 305 N HA 0.313 5.054 4.740 0.001 0.000 0.285 305 N C -0.655 174.768 175.510 -0.145 0.000 1.027 305 N CA -0.308 52.633 53.050 -0.181 0.000 0.918 305 N CB 1.222 39.592 38.487 -0.195 0.000 1.152 305 N HN 0.497 nan 8.380 nan 0.000 0.485 306 I N 1.131 121.660 120.570 -0.068 0.000 2.378 306 I HA 0.168 4.338 4.170 0.001 0.000 0.291 306 I C 0.953 177.060 176.117 -0.017 0.000 0.992 306 I CA -0.659 60.624 61.300 -0.028 0.000 1.154 306 I CB 1.493 39.506 38.000 0.023 0.000 1.315 306 I HN 0.455 nan 8.210 nan 0.000 0.448 307 S N 5.340 121.030 115.700 -0.016 0.000 2.634 307 S HA 0.194 4.665 4.470 0.001 0.000 0.261 307 S C 1.076 175.672 174.600 -0.006 0.000 1.271 307 S CA -0.437 57.754 58.200 -0.015 0.000 0.985 307 S CB 1.431 64.624 63.200 -0.011 0.000 0.968 307 S HN 0.751 nan 8.310 nan 0.000 0.568 308 K N 0.444 120.833 120.400 -0.018 0.000 2.103 308 K HA -0.119 4.201 4.320 0.001 0.000 0.207 308 K C 1.951 178.549 176.600 -0.002 0.000 1.048 308 K CA 1.625 57.900 56.287 -0.021 0.000 0.930 308 K CB -0.578 31.904 32.500 -0.031 0.000 0.716 308 K HN 0.796 nan 8.250 nan 0.000 0.444 309 S N -1.025 114.677 115.700 0.003 0.000 2.660 309 S HA 0.106 4.577 4.470 0.001 0.000 0.223 309 S C 1.172 175.784 174.600 0.020 0.000 0.963 309 S CA 0.449 58.656 58.200 0.011 0.000 0.932 309 S CB 0.151 63.358 63.200 0.011 0.000 0.775 309 S HN 0.528 nan 8.310 nan 0.000 0.531 310 G N 1.096 109.911 108.800 0.025 0.000 2.159 310 G HA2 -0.322 3.638 3.960 0.001 0.000 0.256 310 G HA3 -0.322 3.638 3.960 0.001 0.000 0.256 310 G C -0.170 174.748 174.900 0.031 0.000 0.977 310 G CA 0.217 45.337 45.100 0.033 0.000 0.652 310 G HN 0.773 nan 8.290 nan 0.000 0.531 311 E N 0.653 120.868 120.200 0.026 0.000 2.265 311 E HA 0.432 4.782 4.350 0.001 0.000 0.272 311 E C 0.757 177.367 176.600 0.016 0.000 1.067 311 E CA -0.330 56.090 56.400 0.034 0.000 0.900 311 E CB 0.893 30.615 29.700 0.037 0.000 1.017 311 E HN 0.429 nan 8.360 nan 0.000 0.431 312 V N 4.470 124.401 119.914 0.027 0.000 2.881 312 V HA 0.383 4.504 4.120 0.001 0.000 0.303 312 V C -0.663 175.375 176.094 -0.093 0.000 1.070 312 V CA 0.480 62.757 62.300 -0.038 0.000 1.074 312 V CB 1.340 33.162 31.823 -0.001 0.000 1.012 312 V HN 0.835 nan 8.190 nan 0.000 0.482 313 S N 4.548 120.026 115.700 -0.370 0.000 2.592 313 S HA 0.648 5.118 4.470 0.001 0.000 0.275 313 S C -1.242 172.629 174.600 -1.215 0.000 1.169 313 S CA -0.771 56.942 58.200 -0.812 0.000 0.958 313 S CB 1.104 64.040 63.200 -0.439 0.000 1.095 313 S HN 0.715 nan 8.310 nan 0.000 0.471 314 V N 2.808 121.443 119.914 -2.132 0.000 2.732 314 V HA 0.809 4.930 4.120 0.001 0.000 0.310 314 V C -0.001 175.644 176.094 -0.749 0.000 1.053 314 V CA -0.566 60.978 62.300 -1.261 0.000 0.957 314 V CB 1.526 32.593 31.823 -1.261 0.000 1.018 314 V HN 1.088 nan 8.190 nan 0.000 0.452 315 E N 3.288 123.265 120.200 -0.371 0.000 2.413 315 E HA 0.759 5.110 4.350 0.001 0.000 0.277 315 E C -1.663 174.891 176.600 -0.075 0.000 0.958 315 E CA -0.939 55.365 56.400 -0.159 0.000 0.779 315 E CB 2.892 32.510 29.700 -0.137 0.000 1.278 315 E HN 0.530 nan 8.360 nan 0.000 0.456 316 L N 1.789 123.005 121.223 -0.013 0.000 2.408 316 L HA 0.639 4.979 4.340 0.001 0.000 0.268 316 L C -1.749 175.124 176.870 0.006 0.000 0.986 316 L CA -0.573 54.271 54.840 0.008 0.000 0.820 316 L CB 2.095 44.180 42.059 0.043 0.000 1.303 316 L HN 0.751 nan 8.230 nan 0.000 0.411 317 N N 1.690 120.391 118.700 0.002 0.000 2.240 317 N HA 0.484 5.225 4.740 0.001 0.000 0.302 317 N C -2.056 173.457 175.510 0.006 0.000 1.106 317 N CA -0.455 52.596 53.050 0.002 0.000 0.778 317 N CB 2.085 40.568 38.487 -0.005 0.000 1.431 317 N HN 0.610 nan 8.380 nan 0.000 0.479 318 D N 0.665 121.069 120.400 0.006 0.000 2.696 318 D HA 0.343 4.983 4.640 0.001 0.000 0.251 318 D C 0.228 176.530 176.300 0.004 0.000 1.188 318 D CA -0.292 53.712 54.000 0.006 0.000 0.876 318 D CB 1.718 42.524 40.800 0.009 0.000 1.334 318 D HN 0.550 nan 8.370 nan 0.000 0.540 319 T N 1.464 116.020 114.554 0.002 0.000 2.788 319 T HA -0.127 4.223 4.350 0.001 0.000 0.268 319 T C 0.517 175.218 174.700 0.002 0.000 1.044 319 T CA 0.570 62.671 62.100 0.001 0.000 1.139 319 T CB -0.314 68.554 68.868 0.001 0.000 0.867 319 T HN 0.483 nan 8.240 nan 0.000 0.454 320 D N 1.124 121.525 120.400 0.002 0.000 2.730 320 D HA -0.046 4.594 4.640 0.001 0.000 0.225 320 D C 0.902 177.203 176.300 0.002 0.000 1.107 320 D CA 0.321 54.322 54.000 0.002 0.000 0.837 320 D CB 0.612 41.414 40.800 0.003 0.000 1.171 320 D HN 0.189 nan 8.370 nan 0.000 0.498 321 S N 1.501 117.202 115.700 0.001 0.000 2.468 321 S HA -0.043 4.428 4.470 0.001 0.000 0.226 321 S C 1.053 175.654 174.600 0.001 0.000 1.051 321 S CA 0.038 58.238 58.200 0.001 0.000 0.943 321 S CB -0.024 63.177 63.200 0.000 0.000 0.810 321 S HN 0.551 nan 8.310 nan 0.000 0.509 322 S N 2.607 118.307 115.700 0.001 0.000 2.973 322 S HA 0.175 4.645 4.470 0.001 0.000 0.357 322 S C 1.443 176.043 174.600 0.000 0.000 1.159 322 S CA 0.124 58.324 58.200 0.000 0.000 1.423 322 S CB -0.363 62.837 63.200 0.001 0.000 1.115 322 S HN 0.482 nan 8.310 nan 0.000 0.563 323 A N 5.653 128.472 122.820 -0.001 0.000 1.985 323 A HA -0.164 4.156 4.320 0.001 0.000 0.223 323 A C 2.508 180.091 177.584 -0.002 0.000 1.189 323 A CA 2.270 54.306 52.037 -0.001 0.000 0.658 323 A CB -1.483 17.515 19.000 -0.002 0.000 0.820 323 A HN 1.421 nan 8.150 nan 0.000 0.464 324 A N -1.221 121.599 122.820 -0.001 0.000 1.978 324 A HA -0.063 4.258 4.320 0.001 0.000 0.220 324 A C 2.050 179.633 177.584 -0.000 0.000 1.170 324 A CA 2.436 54.472 52.037 -0.001 0.000 0.636 324 A CB -0.743 18.257 19.000 -0.001 0.000 0.810 324 A HN 0.960 nan 8.150 nan 0.000 0.448 325 T N -4.044 110.511 114.554 0.001 0.000 3.058 325 T HA 0.279 4.629 4.350 0.001 0.000 0.278 325 T C 0.383 175.086 174.700 0.004 0.000 0.974 325 T CA -0.265 61.837 62.100 0.003 0.000 0.893 325 T CB -0.027 68.843 68.868 0.003 0.000 1.138 325 T HN 0.307 nan 8.240 nan 0.000 0.529 326 K N 2.251 122.653 120.400 0.003 0.000 2.416 326 K HA 0.189 4.510 4.320 0.001 0.000 0.283 326 K C -0.627 175.978 176.600 0.007 0.000 1.037 326 K CA -0.078 56.212 56.287 0.005 0.000 0.995 326 K CB 0.441 32.943 32.500 0.004 0.000 0.938 326 K HN 0.125 nan 8.250 nan 0.000 0.475 327 K N 2.790 123.197 120.400 0.012 0.000 2.285 327 K HA 0.088 4.408 4.320 0.001 0.000 0.286 327 K C -0.269 176.343 176.600 0.019 0.000 1.072 327 K CA -0.240 56.058 56.287 0.018 0.000 0.913 327 K CB 1.183 33.697 32.500 0.024 0.000 1.067 327 K HN 0.625 nan 8.250 nan 0.000 0.479 328 T N -0.559 114.006 114.554 0.019 0.000 2.952 328 T HA 0.828 5.178 4.350 0.001 0.000 0.286 328 T C -0.462 174.261 174.700 0.039 0.000 1.024 328 T CA -1.085 61.030 62.100 0.024 0.000 1.029 328 T CB 1.889 70.766 68.868 0.016 0.000 1.094 328 T HN 0.446 nan 8.240 nan 0.000 0.515 329 A N 0.490 123.342 122.820 0.053 0.000 2.488 329 A HA 0.839 5.159 4.320 0.001 0.000 0.298 329 A C -0.531 177.113 177.584 0.100 0.000 1.044 329 A CA -0.815 51.271 52.037 0.083 0.000 0.693 329 A CB 1.240 20.303 19.000 0.107 0.000 1.272 329 A HN 1.471 nan 8.150 nan 0.000 0.402 330 A N 2.010 124.897 122.820 0.113 0.000 2.324 330 A HA 0.702 5.023 4.320 0.001 0.000 0.330 330 A C -0.640 177.068 177.584 0.206 0.000 1.165 330 A CA -0.442 51.672 52.037 0.129 0.000 0.813 330 A CB 0.753 19.796 19.000 0.072 0.000 1.197 330 A HN 1.306 nan 8.150 nan 0.000 0.484 331 W N 4.305 125.612 121.300 0.012 0.000 2.433 331 W HA 0.373 5.033 4.660 0.000 0.000 0.315 331 W C -1.042 175.486 176.519 0.014 0.000 1.087 331 W CA -0.518 56.833 57.345 0.009 0.000 1.205 331 W CB 1.075 30.523 29.460 -0.021 0.000 1.288 331 W HN 0.785 nan 8.180 nan 0.000 0.504 332 N N 3.636 121.884 118.700 -0.752 0.000 2.558 332 N HA 0.024 4.765 4.740 0.001 0.000 0.242 332 N C 0.829 175.781 175.510 -0.930 0.000 0.979 332 N CA 0.095 52.774 53.050 -0.618 0.000 0.931 332 N CB 1.340 39.626 38.487 -0.335 0.000 1.122 332 N HN 0.466 nan 8.380 nan 0.000 0.508 333 S N 2.225 117.559 115.700 -0.610 0.000 2.423 333 S HA -0.061 4.409 4.470 0.001 0.000 0.231 333 S C 1.920 176.413 174.600 -0.178 0.000 1.014 333 S CA 0.955 58.986 58.200 -0.282 0.000 0.965 333 S CB -0.290 62.980 63.200 0.118 0.000 0.785 333 S HN 0.606 nan 8.310 nan 0.000 0.495 334 G N 1.842 110.542 108.800 -0.168 0.000 2.432 334 G HA2 -0.074 3.886 3.960 0.001 0.000 0.219 334 G HA3 -0.074 3.886 3.960 0.001 0.000 0.219 334 G C 1.282 176.116 174.900 -0.109 0.000 1.135 334 G CA 1.292 46.331 45.100 -0.101 0.000 0.767 334 G HN 0.754 nan 8.290 nan 0.000 0.550 335 T N -3.825 110.620 114.554 -0.181 0.000 3.288 335 T HA 0.451 4.801 4.350 0.001 0.000 0.293 335 T C 0.852 175.448 174.700 -0.173 0.000 1.008 335 T CA 0.542 62.559 62.100 -0.138 0.000 0.929 335 T CB 0.323 69.122 68.868 -0.115 0.000 1.152 335 T HN 0.056 nan 8.240 nan 0.000 0.517 336 S N 0.886 116.430 115.700 -0.261 0.000 3.521 336 S HA -0.155 4.316 4.470 0.001 0.000 0.362 336 S C 0.323 174.763 174.600 -0.267 0.000 1.044 336 S CA 1.204 59.288 58.200 -0.193 0.000 1.091 336 S CB -1.595 61.708 63.200 0.171 0.000 0.908 336 S HN 0.982 nan 8.310 nan 0.000 0.473 337 T N 0.461 114.627 114.554 -0.647 0.000 2.863 337 T HA 0.672 5.022 4.350 0.001 0.000 0.285 337 T C -0.893 173.719 174.700 -0.147 0.000 1.009 337 T CA -0.704 61.281 62.100 -0.191 0.000 0.989 337 T CB 1.128 69.941 68.868 -0.093 0.000 1.004 337 T HN 0.235 nan 8.240 nan 0.000 0.455 338 L N 5.223 126.641 121.223 0.327 0.000 2.305 338 L HA 0.678 5.018 4.340 0.001 0.000 0.284 338 L C 0.239 177.260 176.870 0.252 0.000 1.013 338 L CA -0.172 54.910 54.840 0.404 0.000 0.819 338 L CB 1.711 44.128 42.059 0.596 0.000 1.227 338 L HN 0.844 nan 8.230 nan 0.000 0.417 339 T N 3.416 118.083 114.554 0.188 0.000 2.795 339 T HA 0.630 4.980 4.350 0.001 0.000 0.282 339 T C 0.041 174.829 174.700 0.147 0.000 0.980 339 T CA -0.535 61.675 62.100 0.183 0.000 1.012 339 T CB 0.635 69.604 68.868 0.169 0.000 0.936 339 T HN 0.446 nan 8.240 nan 0.000 0.457 340 I N 3.094 123.749 120.570 0.142 0.000 2.437 340 I HA 0.381 4.552 4.170 0.001 0.000 0.298 340 I C 0.129 176.273 176.117 0.045 0.000 0.984 340 I CA -0.753 60.604 61.300 0.095 0.000 1.214 340 I CB 1.924 39.982 38.000 0.098 0.000 1.365 340 I HN 0.743 nan 8.210 nan 0.000 0.469 341 T N 5.145 119.710 114.554 0.019 0.000 2.841 341 T HA 0.536 4.887 4.350 0.001 0.000 0.285 341 T C -0.485 174.211 174.700 -0.006 0.000 0.991 341 T CA -0.537 61.552 62.100 -0.018 0.000 0.966 341 T CB 1.888 70.737 68.868 -0.032 0.000 0.962 341 T HN 0.180 nan 8.240 nan 0.000 0.438 342 V N 3.441 123.348 119.914 -0.012 0.000 2.540 342 V HA 0.519 4.640 4.120 0.001 0.000 0.302 342 V C 0.699 176.784 176.094 -0.015 0.000 1.035 342 V CA -0.965 61.332 62.300 -0.006 0.000 0.873 342 V CB 1.478 33.302 31.823 0.003 0.000 0.992 342 V HN 1.133 nan 8.190 nan 0.000 0.428 343 N N 3.156 121.848 118.700 -0.012 0.000 2.756 343 N HA -0.234 4.506 4.740 0.001 0.000 0.248 343 N C 0.784 176.280 175.510 -0.023 0.000 1.062 343 N CA 0.604 53.645 53.050 -0.014 0.000 0.696 343 N CB -0.315 38.166 38.487 -0.010 0.000 0.946 343 N HN 0.989 nan 8.380 nan 0.000 0.548 344 S N -2.378 113.306 115.700 -0.028 0.000 2.723 344 S HA -0.254 4.217 4.470 0.001 0.000 0.261 344 S C -0.013 174.552 174.600 -0.058 0.000 1.294 344 S CA 1.740 59.918 58.200 -0.037 0.000 1.467 344 S CB -0.555 62.628 63.200 -0.028 0.000 1.849 344 S HN 0.613 nan 8.310 nan 0.000 0.672 345 K N 1.700 122.062 120.400 -0.063 0.000 2.185 345 K HA 0.387 4.708 4.320 0.001 0.000 0.269 345 K C -0.182 176.331 176.600 -0.146 0.000 0.987 345 K CA -0.595 55.635 56.287 -0.096 0.000 0.865 345 K CB 1.066 33.529 32.500 -0.061 0.000 1.090 345 K HN 0.153 nan 8.250 nan 0.000 0.450 346 K N 1.404 121.629 120.400 -0.291 0.000 2.448 346 K HA -0.044 4.276 4.320 0.001 0.000 0.278 346 K C 1.212 177.655 176.600 -0.263 0.000 1.009 346 K CA 0.232 56.255 56.287 -0.440 0.000 0.995 346 K CB 0.641 32.483 32.500 -1.096 0.000 0.917 346 K HN 0.760 nan 8.250 nan 0.000 0.481 347 T N 0.491 115.034 114.554 -0.018 0.000 3.053 347 T HA 0.085 4.436 4.350 0.001 0.000 0.236 347 T C 0.293 175.200 174.700 0.345 0.000 0.996 347 T CA 0.185 62.370 62.100 0.142 0.000 1.185 347 T CB 0.276 69.191 68.868 0.078 0.000 0.892 347 T HN 0.413 nan 8.240 nan 0.000 0.432 348 K N 0.722 121.307 120.400 0.308 0.000 2.444 348 K HA 0.641 4.961 4.320 0.001 0.000 0.252 348 K C -2.020 174.723 176.600 0.240 0.000 0.993 348 K CA -0.873 55.548 56.287 0.224 0.000 0.847 348 K CB 1.913 34.479 32.500 0.109 0.000 1.340 348 K HN 0.014 nan 8.250 nan 0.000 0.446 349 D N 1.345 121.795 120.400 0.083 0.000 2.217 349 D HA 0.340 4.980 4.640 0.001 0.000 0.243 349 D C -1.041 175.291 176.300 0.053 0.000 1.054 349 D CA -0.318 53.731 54.000 0.082 0.000 0.838 349 D CB 1.082 41.880 40.800 -0.003 0.000 1.162 349 D HN 0.210 nan 8.370 nan 0.000 0.472 350 L N 2.696 123.988 121.223 0.115 0.000 2.277 350 L HA 0.400 4.740 4.340 0.001 0.000 0.284 350 L C -0.616 176.320 176.870 0.111 0.000 1.028 350 L CA -0.870 54.002 54.840 0.054 0.000 0.835 350 L CB 1.358 43.496 42.059 0.132 0.000 1.215 350 L HN 0.021 nan 8.230 nan 0.000 0.425 351 V N 3.763 123.661 119.914 -0.027 0.000 2.407 351 V HA 0.329 4.449 4.120 0.001 0.000 0.278 351 V C -0.332 175.761 176.094 -0.001 0.000 1.037 351 V CA -0.260 62.085 62.300 0.075 0.000 0.900 351 V CB 1.403 33.236 31.823 0.015 0.000 0.983 351 V HN 0.329 nan 8.190 nan 0.000 0.459 352 F N 3.302 123.350 119.950 0.163 0.000 2.332 352 F HA 0.445 4.973 4.527 0.001 0.000 0.368 352 F C 0.921 176.798 175.800 0.130 0.000 1.110 352 F CA -0.619 57.484 58.000 0.173 0.000 1.087 352 F CB 1.417 40.569 39.000 0.253 0.000 1.235 352 F HN 0.558 nan 8.300 nan 0.000 0.470 353 T N -0.740 113.926 114.554 0.186 0.000 2.874 353 T HA 0.278 4.628 4.350 0.001 0.000 0.281 353 T C 1.137 175.905 174.700 0.114 0.000 0.994 353 T CA -0.861 61.310 62.100 0.118 0.000 1.015 353 T CB 1.190 70.093 68.868 0.059 0.000 1.028 353 T HN 0.687 nan 8.240 nan 0.000 0.523 354 K N 0.634 121.082 120.400 0.080 0.000 2.283 354 K HA -0.057 4.263 4.320 0.001 0.000 0.202 354 K C 1.379 178.009 176.600 0.049 0.000 1.048 354 K CA 0.918 57.244 56.287 0.065 0.000 0.948 354 K CB -0.089 32.439 32.500 0.048 0.000 0.742 354 K HN 0.764 nan 8.250 nan 0.000 0.458 355 E N 1.430 121.655 120.200 0.041 0.000 2.445 355 E HA -0.032 4.318 4.350 0.001 0.000 0.189 355 E C -0.555 176.063 176.600 0.029 0.000 1.069 355 E CA -0.008 56.408 56.400 0.027 0.000 0.871 355 E CB -0.500 29.210 29.700 0.017 0.000 0.991 355 E HN 0.294 nan 8.360 nan 0.000 0.481 356 N N 0.635 119.367 118.700 0.053 0.000 2.815 356 N HA -0.137 4.603 4.740 0.001 0.000 0.248 356 N C -0.731 174.814 175.510 0.059 0.000 1.110 356 N CA 1.203 54.289 53.050 0.061 0.000 0.699 356 N CB -1.280 37.221 38.487 0.025 0.000 1.040 356 N HN 0.604 nan 8.380 nan 0.000 0.555 357 T N -2.672 111.922 114.554 0.066 0.000 2.927 357 T HA 0.822 5.173 4.350 0.001 0.000 0.286 357 T C 0.062 174.776 174.700 0.023 0.000 1.040 357 T CA -0.837 61.302 62.100 0.065 0.000 1.010 357 T CB 2.104 70.996 68.868 0.039 0.000 1.177 357 T HN 0.120 nan 8.240 nan 0.000 0.546 358 I N 1.364 121.913 120.570 -0.036 0.000 2.545 358 I HA 0.539 4.709 4.170 0.001 0.000 0.292 358 I C -0.093 175.913 176.117 -0.185 0.000 1.040 358 I CA -0.825 60.316 61.300 -0.265 0.000 1.068 358 I CB 2.584 40.324 38.000 -0.433 0.000 1.251 358 I HN 1.016 nan 8.210 nan 0.000 0.424 359 T N 2.615 117.052 114.554 -0.195 0.000 2.893 359 T HA 0.798 5.148 4.350 0.001 0.000 0.291 359 T C -0.645 173.984 174.700 -0.120 0.000 1.028 359 T CA -0.743 61.284 62.100 -0.121 0.000 0.995 359 T CB 1.789 70.612 68.868 -0.077 0.000 1.051 359 T HN 0.237 nan 8.240 nan 0.000 0.470 360 V N 1.393 121.251 119.914 -0.093 0.000 2.667 360 V HA 0.757 4.878 4.120 0.001 0.000 0.308 360 V C -0.333 175.719 176.094 -0.070 0.000 1.048 360 V CA -0.891 61.365 62.300 -0.074 0.000 0.928 360 V CB 1.426 33.211 31.823 -0.064 0.000 1.004 360 V HN 1.106 nan 8.190 nan 0.000 0.444 361 Q N 1.647 121.401 119.800 -0.076 0.000 2.281 361 Q HA 0.378 4.718 4.340 0.001 0.000 0.263 361 Q C -1.486 174.439 176.000 -0.126 0.000 0.989 361 Q CA -0.710 55.030 55.803 -0.105 0.000 0.852 361 Q CB 2.386 31.041 28.738 -0.139 0.000 1.337 361 Q HN 0.789 nan 8.270 nan 0.000 0.418 362 Q N 1.710 121.452 119.800 -0.097 0.000 2.312 362 Q HA 0.270 4.611 4.340 0.001 0.000 0.236 362 Q C -0.770 175.161 176.000 -0.115 0.000 0.965 362 Q CA 0.117 55.892 55.803 -0.047 0.000 0.894 362 Q CB 0.602 29.338 28.738 -0.002 0.000 1.225 362 Q HN 0.547 nan 8.270 nan 0.000 0.478 363 Y N 0.638 120.937 120.300 -0.001 0.000 2.340 363 Y HA 0.012 4.563 4.550 0.001 0.000 0.327 363 Y C 0.995 176.894 175.900 -0.001 0.000 1.321 363 Y CA -0.355 57.745 58.100 -0.001 0.000 1.433 363 Y CB 0.549 39.011 38.460 0.002 0.000 1.373 363 Y HN 0.590 nan 8.280 nan 0.000 0.538 364 D N -1.227 119.285 120.400 0.186 0.000 2.384 364 D HA -0.000 4.640 4.640 0.001 0.000 0.244 364 D C 0.691 177.045 176.300 0.089 0.000 1.251 364 D CA -0.147 53.913 54.000 0.100 0.000 0.961 364 D CB 0.526 41.373 40.800 0.078 0.000 1.116 364 D HN 0.404 nan 8.370 nan 0.000 0.484 365 S N -0.621 115.110 115.700 0.052 0.000 2.447 365 S HA -0.115 4.356 4.470 0.001 0.000 0.233 365 S C 1.264 175.880 174.600 0.027 0.000 1.006 365 S CA 0.485 58.707 58.200 0.037 0.000 0.957 365 S CB -0.385 62.830 63.200 0.023 0.000 0.773 365 S HN 0.413 nan 8.310 nan 0.000 0.507 366 N N 0.868 119.586 118.700 0.030 0.000 2.512 366 N HA 0.074 4.814 4.740 0.001 0.000 0.183 366 N C 1.238 176.748 175.510 -0.000 0.000 1.073 366 N CA 0.825 53.884 53.050 0.015 0.000 0.911 366 N CB -0.245 38.254 38.487 0.019 0.000 0.964 366 N HN 0.455 nan 8.380 nan 0.000 0.447 367 G N -0.566 108.240 108.800 0.010 0.000 2.137 367 G HA2 -0.290 3.671 3.960 0.001 0.000 0.237 367 G HA3 -0.290 3.671 3.960 0.001 0.000 0.237 367 G C 0.817 175.624 174.900 -0.155 0.000 1.002 367 G CA 1.151 46.198 45.100 -0.088 0.000 0.702 367 G HN 0.501 nan 8.290 nan 0.000 0.515 368 T N -3.730 110.842 114.554 0.029 0.000 2.980 368 T HA 0.408 4.759 4.350 0.001 0.000 0.252 368 T C 0.702 175.559 174.700 0.263 0.000 0.962 368 T CA 0.835 62.976 62.100 0.069 0.000 0.932 368 T CB 0.645 69.534 68.868 0.036 0.000 1.188 368 T HN 0.462 nan 8.240 nan 0.000 0.500 369 K N 1.742 122.306 120.400 0.273 0.000 2.265 369 K HA 0.561 4.882 4.320 0.001 0.000 0.267 369 K C -0.759 175.892 176.600 0.086 0.000 0.994 369 K CA -0.835 55.554 56.287 0.171 0.000 0.860 369 K CB 0.943 33.490 32.500 0.079 0.000 1.099 369 K HN 0.220 nan 8.250 nan 0.000 0.448 370 L N 3.941 125.085 121.223 -0.133 0.000 2.490 370 L HA 0.045 4.385 4.340 0.001 0.000 0.274 370 L C 0.461 177.232 176.870 -0.164 0.000 1.201 370 L CA 0.576 55.197 54.840 -0.365 0.000 0.869 370 L CB 0.404 42.239 42.059 -0.373 0.000 1.123 370 L HN 0.613 nan 8.230 nan 0.000 0.484 371 E N 1.918 122.031 120.200 -0.146 0.000 2.244 371 E HA 0.593 4.943 4.350 0.001 0.000 0.266 371 E C 0.314 176.871 176.600 -0.072 0.000 0.914 371 E CA 0.110 56.466 56.400 -0.073 0.000 0.794 371 E CB 1.952 31.630 29.700 -0.036 0.000 1.210 371 E HN 0.725 nan 8.360 nan 0.000 0.414 372 G N 1.587 110.357 108.800 -0.049 0.000 2.601 372 G HA2 -0.231 3.730 3.960 0.001 0.000 0.252 372 G HA3 -0.231 3.730 3.960 0.001 0.000 0.252 372 G C -0.290 174.580 174.900 -0.051 0.000 1.294 372 G CA -0.056 45.017 45.100 -0.044 0.000 0.912 372 G HN 0.488 nan 8.290 nan 0.000 0.574 373 S N -0.446 115.226 115.700 -0.047 0.000 2.566 373 S HA 0.780 5.250 4.470 0.001 0.000 0.298 373 S C 0.689 175.256 174.600 -0.054 0.000 1.083 373 S CA 0.409 58.580 58.200 -0.049 0.000 0.978 373 S CB 1.518 64.696 63.200 -0.037 0.000 1.073 373 S HN 2.013 nan 8.310 nan 0.000 0.491 374 A N 1.758 124.543 122.820 -0.058 0.000 2.561 374 A HA 0.382 4.703 4.320 0.001 0.000 0.234 374 A C -0.325 177.230 177.584 -0.049 0.000 1.055 374 A CA 0.150 52.151 52.037 -0.059 0.000 0.756 374 A CB -0.130 18.836 19.000 -0.056 0.000 0.986 374 A HN 0.608 nan 8.150 nan 0.000 0.505 375 V N 2.749 122.632 119.914 -0.052 0.000 2.540 375 V HA 0.285 4.406 4.120 0.001 0.000 0.302 375 V C 0.241 176.306 176.094 -0.048 0.000 1.035 375 V CA -0.613 61.660 62.300 -0.044 0.000 0.873 375 V CB 1.639 33.436 31.823 -0.042 0.000 0.992 375 V HN 1.049 nan 8.190 nan 0.000 0.428 376 E N 3.921 124.100 120.200 -0.035 0.000 2.316 376 E HA 0.331 4.682 4.350 0.001 0.000 0.275 376 E C -0.607 175.974 176.600 -0.033 0.000 1.029 376 E CA -0.337 56.045 56.400 -0.029 0.000 0.871 376 E CB 0.798 30.494 29.700 -0.007 0.000 1.022 376 E HN 0.572 nan 8.360 nan 0.000 0.418 377 I N 4.183 124.719 120.570 -0.056 0.000 2.496 377 I HA 0.013 4.183 4.170 0.001 0.000 0.285 377 I C 1.282 177.395 176.117 -0.008 0.000 1.080 377 I CA 0.345 61.588 61.300 -0.095 0.000 1.404 377 I CB 1.149 39.022 38.000 -0.213 0.000 1.403 377 I HN 0.757 nan 8.210 nan 0.000 0.539 378 T N 1.462 116.014 114.554 -0.004 0.000 2.969 378 T HA 0.288 4.638 4.350 0.001 0.000 0.258 378 T C 0.516 175.307 174.700 0.152 0.000 0.962 378 T CA -0.283 61.899 62.100 0.137 0.000 0.903 378 T CB 0.292 69.207 68.868 0.077 0.000 1.177 378 T HN 0.375 nan 8.240 nan 0.000 0.511 379 K N 0.610 120.983 120.400 -0.045 0.000 2.267 379 K HA 0.527 4.847 4.320 0.001 0.000 0.246 379 K C 0.452 176.920 176.600 -0.221 0.000 0.954 379 K CA -0.806 55.456 56.287 -0.042 0.000 0.824 379 K CB 2.499 34.980 32.500 -0.032 0.000 1.167 379 K HN -0.102 nan 8.250 nan 0.000 0.431 380 L N 1.723 122.883 121.223 -0.106 0.000 2.056 380 L HA -0.206 4.135 4.340 0.001 0.000 0.207 380 L C 1.093 177.893 176.870 -0.116 0.000 1.078 380 L CA 1.774 56.533 54.840 -0.135 0.000 0.749 380 L CB -0.096 41.967 42.059 0.006 0.000 0.901 380 L HN 0.744 nan 8.230 nan 0.000 0.433 381 D N 0.082 120.440 120.400 -0.069 0.000 2.133 381 D HA -0.265 4.375 4.640 0.001 0.000 0.195 381 D C 1.919 178.171 176.300 -0.080 0.000 0.997 381 D CA 1.541 55.507 54.000 -0.057 0.000 0.840 381 D CB -0.087 40.692 40.800 -0.036 0.000 0.947 381 D HN 0.515 nan 8.370 nan 0.000 0.452 382 E N 0.182 120.314 120.200 -0.112 0.000 2.110 382 E HA -0.120 4.231 4.350 0.001 0.000 0.193 382 E C 2.417 178.934 176.600 -0.139 0.000 0.988 382 E CA 0.384 56.713 56.400 -0.119 0.000 0.804 382 E CB 0.005 29.627 29.700 -0.131 0.000 0.745 382 E HN 0.349 nan 8.360 nan 0.000 0.458 383 I N 1.131 121.583 120.570 -0.197 0.000 2.163 383 I HA -0.289 3.881 4.170 0.001 0.000 0.240 383 I C 2.375 178.444 176.117 -0.079 0.000 1.081 383 I CA 1.194 62.399 61.300 -0.158 0.000 1.353 383 I CB -0.244 37.639 38.000 -0.195 0.000 1.054 383 I HN 0.023 nan 8.210 nan 0.000 0.407 384 K N 0.740 121.099 120.400 -0.068 0.000 1.991 384 K HA -0.259 4.062 4.320 0.001 0.000 0.212 384 K C 1.947 178.530 176.600 -0.028 0.000 1.049 384 K CA 1.995 58.262 56.287 -0.035 0.000 0.932 384 K CB -0.590 31.892 32.500 -0.030 0.000 0.717 384 K HN 0.390 nan 8.250 nan 0.000 0.441 385 N N 0.842 119.521 118.700 -0.035 0.000 2.258 385 N HA -0.192 4.549 4.740 0.001 0.000 0.187 385 N C 1.561 177.059 175.510 -0.020 0.000 1.012 385 N CA 1.185 54.219 53.050 -0.026 0.000 0.870 385 N CB 0.041 38.509 38.487 -0.031 0.000 0.977 385 N HN 0.193 nan 8.380 nan 0.000 0.434 386 A N 0.815 123.619 122.820 -0.026 0.000 2.016 386 A HA 0.085 4.405 4.320 0.001 0.000 0.217 386 A C 2.207 179.795 177.584 0.007 0.000 1.162 386 A CA 0.272 52.302 52.037 -0.013 0.000 0.662 386 A CB -0.245 18.740 19.000 -0.025 0.000 0.812 386 A HN 0.317 nan 8.150 nan 0.000 0.450 387 L N -0.437 120.790 121.223 0.006 0.000 2.478 387 L HA -0.005 4.335 4.340 0.001 0.000 0.223 387 L C 0.958 177.837 176.870 0.015 0.000 1.140 387 L CA 0.225 55.077 54.840 0.019 0.000 0.842 387 L CB -0.305 41.765 42.059 0.019 0.000 0.953 387 L HN 0.262 nan 8.230 nan 0.000 0.452 388 K N 0.000 120.404 120.400 0.007 0.000 2.780 388 K HA 0.000 4.320 4.320 0.001 0.000 0.191 388 K CA 0.000 56.291 56.287 0.007 0.000 0.838 388 K CB 0.000 32.501 32.500 0.002 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543