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 3fat_1_B DATA FIRST_RESID 1 DATA SEQUENCE GRTVVVTTIM ESPYVMYKKN HEMFEGNDKY EGYCVDLASE IAKHIGIKYK DATA SEQUENCE IAIVPDGKYG ARDADTKIWN GMVGELVYGK AEIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLAKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVYEKMWTYM RSAEPSVFTR TTAEGVARVR KSKGKFAFLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGV ATPKGSSLRT PVNLAVLKLS EAGVLDKLKN DATA SEQUENCE KWWYDXGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 R N 0.372 120.881 120.500 0.015 0.000 2.738 2 R HA 0.404 4.748 4.340 0.006 0.000 0.268 2 R C -0.053 176.261 176.300 0.023 0.000 1.062 2 R CA -0.039 56.071 56.100 0.016 0.000 1.158 2 R CB -0.297 30.011 30.300 0.014 0.000 1.046 2 R HN 0.424 nan 8.270 nan 0.000 0.493 3 T N 1.820 116.387 114.554 0.021 0.000 2.737 3 T HA 0.158 4.512 4.350 0.006 0.000 0.296 3 T C 0.252 174.978 174.700 0.043 0.000 0.922 3 T CA -0.377 61.740 62.100 0.029 0.000 1.079 3 T CB 0.593 69.468 68.868 0.011 0.000 0.892 3 T HN 0.126 nan 8.240 nan 0.000 0.514 4 V N 5.200 125.157 119.914 0.073 0.000 2.555 4 V HA 0.115 4.239 4.120 0.006 0.000 0.286 4 V C 0.545 176.687 176.094 0.080 0.000 1.044 4 V CA -0.531 61.810 62.300 0.068 0.000 1.026 4 V CB 1.118 32.983 31.823 0.071 0.000 0.981 4 V HN 0.627 nan 8.190 nan 0.000 0.480 5 V N 6.463 126.403 119.914 0.042 0.000 2.455 5 V HA 0.200 4.324 4.120 0.006 0.000 0.273 5 V C 0.132 176.237 176.094 0.019 0.000 1.045 5 V CA -0.208 62.113 62.300 0.035 0.000 0.976 5 V CB 1.388 33.221 31.823 0.015 0.000 0.993 5 V HN 0.611 nan 8.190 nan 0.000 0.475 6 V N 4.570 124.503 119.914 0.032 0.000 2.347 6 V HA 0.291 4.415 4.120 0.006 0.000 0.280 6 V C 0.474 176.542 176.094 -0.044 0.000 1.021 6 V CA -0.266 62.027 62.300 -0.012 0.000 0.847 6 V CB 1.669 33.490 31.823 -0.002 0.000 0.990 6 V HN 0.919 nan 8.190 nan 0.000 0.444 7 T N 4.033 118.547 114.554 -0.066 0.000 2.869 7 T HA 0.545 4.899 4.350 0.006 0.000 0.295 7 T C -0.076 174.554 174.700 -0.116 0.000 0.987 7 T CA 0.317 62.366 62.100 -0.085 0.000 1.109 7 T CB 1.058 69.881 68.868 -0.075 0.000 0.932 7 T HN 0.943 nan 8.240 nan 0.000 0.518 8 T N 3.341 117.804 114.554 -0.152 0.000 2.645 8 T HA 0.663 5.016 4.350 0.006 0.000 0.300 8 T C -1.801 172.762 174.700 -0.229 0.000 1.210 8 T CA -0.664 61.324 62.100 -0.187 0.000 1.034 8 T CB 1.013 69.759 68.868 -0.203 0.000 1.537 8 T HN 0.672 nan 8.240 nan 0.000 0.492 9 I N 1.409 121.826 120.570 -0.255 0.000 2.769 9 I HA 0.510 4.684 4.170 0.006 0.000 0.298 9 I C -0.822 175.158 176.117 -0.229 0.000 1.128 9 I CA -1.233 59.902 61.300 -0.276 0.000 1.031 9 I CB 2.003 39.744 38.000 -0.432 0.000 1.235 9 I HN 0.568 nan 8.210 nan 0.000 0.423 10 M N 5.322 124.805 119.600 -0.196 0.000 2.266 10 M HA 0.278 4.762 4.480 0.006 0.000 0.340 10 M C -0.738 175.518 176.300 -0.074 0.000 1.486 10 M CA 0.343 55.549 55.300 -0.156 0.000 1.209 10 M CB -0.637 31.880 32.600 -0.139 0.000 1.714 10 M HN 0.406 nan 8.290 nan 0.000 0.459 11 E N 1.717 121.892 120.200 -0.042 0.000 2.367 11 E HA 0.328 4.682 4.350 0.006 0.000 0.292 11 E C -1.344 175.278 176.600 0.037 0.000 0.900 11 E CA -0.092 56.338 56.400 0.050 0.000 0.807 11 E CB 1.266 31.033 29.700 0.113 0.000 1.337 11 E HN 0.517 nan 8.360 nan 0.000 0.394 12 S N 5.434 121.119 115.700 -0.025 0.000 2.545 12 S HA 0.338 4.812 4.470 0.006 0.000 0.275 12 S C -1.948 172.320 174.600 -0.554 0.000 1.299 12 S CA -0.928 57.134 58.200 -0.230 0.000 1.048 12 S CB 1.036 64.182 63.200 -0.091 0.000 0.938 12 S HN 0.467 nan 8.310 nan 0.000 0.496 13 P HA 0.226 nan 4.420 nan 0.000 0.254 13 P C -0.191 176.608 177.300 -0.834 0.000 1.620 13 P CA -0.122 62.396 63.100 -0.970 0.000 1.050 13 P CB -0.075 30.860 31.700 -1.275 0.000 1.539 14 Y N 0.001 120.068 120.300 -0.387 0.000 2.176 14 Y HA 0.016 4.570 4.550 0.006 0.000 0.291 14 Y C 1.402 177.119 175.900 -0.305 0.000 1.122 14 Y CA 1.058 59.017 58.100 -0.235 0.000 1.128 14 Y CB -0.091 38.318 38.460 -0.084 0.000 1.005 14 Y HN -0.243 nan 8.280 nan 0.000 0.509 15 V N 1.439 121.282 119.914 -0.119 0.000 2.569 15 V HA 0.376 4.500 4.120 0.006 0.000 0.301 15 V C -0.607 175.379 176.094 -0.179 0.000 1.044 15 V CA -0.820 61.363 62.300 -0.194 0.000 0.874 15 V CB 1.595 33.279 31.823 -0.232 0.000 1.002 15 V HN 0.111 nan 8.190 nan 0.000 0.424 16 M N 3.410 122.921 119.600 -0.148 0.000 2.550 16 M HA 0.583 5.067 4.480 0.006 0.000 0.292 16 M C -1.461 174.836 176.300 -0.005 0.000 1.221 16 M CA -0.756 54.494 55.300 -0.082 0.000 0.873 16 M CB 2.817 35.386 32.600 -0.051 0.000 1.727 16 M HN 0.455 nan 8.290 nan 0.000 0.459 17 Y N 1.807 122.113 120.300 0.011 0.000 2.425 17 Y HA 0.182 4.735 4.550 0.006 0.000 0.331 17 Y C 0.518 176.420 175.900 0.002 0.000 1.157 17 Y CA 0.129 58.170 58.100 -0.098 0.000 1.372 17 Y CB 0.419 38.648 38.460 -0.386 0.000 1.253 17 Y HN 0.433 nan 8.280 nan 0.000 0.536 18 K N 2.529 123.056 120.400 0.213 0.000 2.336 18 K HA -0.042 4.282 4.320 0.006 0.000 0.262 18 K C 1.402 178.163 176.600 0.269 0.000 0.992 18 K CA -0.259 56.133 56.287 0.175 0.000 0.927 18 K CB 0.613 33.136 32.500 0.039 0.000 0.956 18 K HN 0.647 nan 8.250 nan 0.000 0.495 19 K N 1.523 122.049 120.400 0.210 0.000 2.034 19 K HA -0.222 4.101 4.320 0.006 0.000 0.214 19 K C 0.083 176.788 176.600 0.175 0.000 1.051 19 K CA 1.642 58.041 56.287 0.187 0.000 0.931 19 K CB 0.065 32.647 32.500 0.136 0.000 0.715 19 K HN 0.438 nan 8.250 nan 0.000 0.446 20 N N 0.993 119.801 118.700 0.179 0.000 3.228 20 N HA 0.040 4.784 4.740 0.006 0.000 0.289 20 N C -0.045 175.552 175.510 0.145 0.000 1.419 20 N CA -0.065 53.027 53.050 0.071 0.000 1.088 20 N CB 0.697 39.209 38.487 0.042 0.000 1.357 20 N HN 0.445 nan 8.380 nan 0.000 0.504 21 H N -0.744 118.404 119.070 0.130 0.000 2.495 21 H HA 0.082 4.642 4.556 0.006 0.000 0.287 21 H C 0.966 176.347 175.328 0.087 0.000 1.033 21 H CA 0.978 57.130 56.048 0.173 0.000 1.307 21 H CB 0.254 30.004 29.762 -0.021 0.000 1.401 21 H HN 0.134 nan 8.280 nan 0.000 0.555 22 E N 0.668 120.594 120.200 -0.457 0.000 2.265 22 E HA -0.086 4.267 4.350 0.006 0.000 0.196 22 E C 1.215 177.717 176.600 -0.163 0.000 0.996 22 E CA 0.946 57.176 56.400 -0.283 0.000 0.832 22 E CB -0.051 29.443 29.700 -0.344 0.000 0.756 22 E HN 0.517 nan 8.360 nan 0.000 0.491 23 M N -0.289 119.183 119.600 -0.213 0.000 2.618 23 M HA 0.164 4.648 4.480 0.006 0.000 0.240 23 M C -0.362 175.637 176.300 -0.502 0.000 1.123 23 M CA 0.416 55.494 55.300 -0.369 0.000 1.060 23 M CB -0.444 31.856 32.600 -0.501 0.000 1.535 23 M HN -0.079 nan 8.290 nan 0.000 0.507 24 F N 0.004 119.928 119.950 -0.043 0.000 2.556 24 F HA 0.488 5.019 4.527 0.006 0.000 0.327 24 F C 0.706 176.491 175.800 -0.025 0.000 1.059 24 F CA -1.125 56.860 58.000 -0.025 0.000 0.953 24 F CB 1.104 40.096 39.000 -0.013 0.000 1.227 24 F HN -0.153 nan 8.300 nan 0.000 0.478 25 E N 0.667 120.981 120.200 0.189 0.000 2.191 25 E HA 0.489 4.843 4.350 0.006 0.000 0.274 25 E C 0.617 177.273 176.600 0.093 0.000 0.948 25 E CA 0.283 56.744 56.400 0.102 0.000 0.802 25 E CB 1.688 31.425 29.700 0.062 0.000 1.137 25 E HN 0.749 nan 8.360 nan 0.000 0.397 26 G N 5.254 114.103 108.800 0.081 0.000 2.651 26 G HA2 -0.429 3.534 3.960 0.006 0.000 0.315 26 G HA3 -0.429 3.534 3.960 0.006 0.000 0.315 26 G C 0.937 175.917 174.900 0.134 0.000 1.258 26 G CA 0.650 45.810 45.100 0.100 0.000 1.002 26 G HN 0.656 nan 8.290 nan 0.000 0.551 27 N N 1.693 120.461 118.700 0.112 0.000 2.205 27 N HA -0.037 4.707 4.740 0.006 0.000 0.186 27 N C 1.554 177.136 175.510 0.120 0.000 1.015 27 N CA 1.592 54.745 53.050 0.171 0.000 0.862 27 N CB -0.393 38.097 38.487 0.005 0.000 0.986 27 N HN 0.555 nan 8.380 nan 0.000 0.429 28 D N 0.613 121.030 120.400 0.027 0.000 2.378 28 D HA -0.055 4.589 4.640 0.006 0.000 0.222 28 D C 1.221 177.366 176.300 -0.258 0.000 0.980 28 D CA 0.524 54.473 54.000 -0.085 0.000 0.907 28 D CB 0.040 40.864 40.800 0.039 0.000 0.899 28 D HN 0.386 nan 8.370 nan 0.000 0.527 29 K N -0.381 119.905 120.400 -0.190 0.000 2.366 29 K HA -0.037 4.287 4.320 0.006 0.000 0.198 29 K C 0.041 176.419 176.600 -0.371 0.000 1.044 29 K CA 0.517 56.636 56.287 -0.279 0.000 0.973 29 K CB 0.287 32.528 32.500 -0.431 0.000 0.767 29 K HN 0.162 nan 8.250 nan 0.000 0.475 30 Y N 0.840 121.125 120.300 -0.026 0.000 2.549 30 Y HA 0.263 4.817 4.550 0.006 0.000 0.339 30 Y C 0.037 175.882 175.900 -0.091 0.000 1.053 30 Y CA -1.352 56.703 58.100 -0.075 0.000 1.105 30 Y CB 1.467 39.856 38.460 -0.118 0.000 1.258 30 Y HN -0.011 nan 8.280 nan 0.000 0.478 31 E N 0.072 120.309 120.200 0.061 0.000 2.433 31 E HA 0.826 5.179 4.350 0.006 0.000 0.278 31 E C -0.765 175.642 176.600 -0.323 0.000 0.976 31 E CA -1.204 55.185 56.400 -0.019 0.000 0.793 31 E CB 2.599 32.377 29.700 0.129 0.000 1.311 31 E HN 0.915 nan 8.360 nan 0.000 0.460 32 G N -0.063 108.277 108.800 -0.767 0.000 2.361 32 G HA2 -0.134 3.830 3.960 0.006 0.000 0.331 32 G HA3 -0.134 3.830 3.960 0.006 0.000 0.331 32 G C -0.593 173.528 174.900 -1.298 0.000 1.324 32 G CA -0.317 43.831 45.100 -1.587 0.000 0.984 32 G HN 0.651 nan 8.290 nan 0.000 0.586 33 Y N -0.201 119.244 120.300 -1.425 0.000 2.128 33 Y HA -0.149 4.405 4.550 0.007 0.000 0.284 33 Y C 3.002 178.789 175.900 -0.189 0.000 1.154 33 Y CA 3.186 60.951 58.100 -0.558 0.000 1.149 33 Y CB -0.259 38.096 38.460 -0.175 0.000 0.976 33 Y HN 0.552 nan 8.280 nan 0.000 0.505 34 C N -1.081 118.262 119.300 0.071 0.000 2.464 34 C HA -0.055 4.408 4.460 0.006 0.000 0.278 34 C C 2.696 177.609 174.990 -0.127 0.000 1.375 34 C CA 0.711 59.737 59.018 0.013 0.000 1.761 34 C CB -1.015 26.775 27.740 0.085 0.000 1.944 34 C HN 0.513 nan 8.230 nan 0.000 0.509 35 V N 1.218 121.046 119.914 -0.144 0.000 2.295 35 V HA -0.200 3.924 4.120 0.006 0.000 0.246 35 V C 2.117 178.178 176.094 -0.054 0.000 1.049 35 V CA 2.190 64.441 62.300 -0.083 0.000 1.024 35 V CB -0.645 31.140 31.823 -0.064 0.000 0.648 35 V HN 0.447 nan 8.190 nan 0.000 0.447 36 D N -0.163 120.191 120.400 -0.077 0.000 2.117 36 D HA -0.128 4.515 4.640 0.006 0.000 0.197 36 D C 1.951 178.172 176.300 -0.132 0.000 0.987 36 D CA 1.025 55.004 54.000 -0.035 0.000 0.829 36 D CB -0.287 40.554 40.800 0.068 0.000 0.961 36 D HN 0.319 nan 8.370 nan 0.000 0.460 37 L N 0.998 122.064 121.223 -0.261 0.000 2.017 37 L HA -0.083 4.261 4.340 0.006 0.000 0.208 37 L C 2.134 178.866 176.870 -0.230 0.000 1.073 37 L CA 1.792 56.456 54.840 -0.294 0.000 0.745 37 L CB -0.892 40.914 42.059 -0.421 0.000 0.894 37 L HN -0.021 nan 8.230 nan 0.000 0.432 38 A N -1.372 121.303 122.820 -0.242 0.000 1.883 38 A HA -0.240 4.083 4.320 0.006 0.000 0.217 38 A C 2.389 179.761 177.584 -0.353 0.000 1.186 38 A CA 2.224 54.049 52.037 -0.354 0.000 0.624 38 A CB -1.097 17.676 19.000 -0.377 0.000 0.822 38 A HN 0.548 nan 8.150 nan 0.000 0.444 39 S N -0.225 115.403 115.700 -0.120 0.000 2.359 39 S HA -0.171 4.303 4.470 0.006 0.000 0.224 39 S C 1.929 176.519 174.600 -0.018 0.000 1.035 39 S CA 1.467 59.685 58.200 0.029 0.000 1.018 39 S CB -0.353 62.895 63.200 0.081 0.000 0.876 39 S HN 0.619 nan 8.310 nan 0.000 0.448 40 E N 0.846 121.022 120.200 -0.041 0.000 2.077 40 E HA -0.063 4.290 4.350 0.006 0.000 0.193 40 E C 2.115 178.737 176.600 0.037 0.000 0.989 40 E CA 0.796 57.195 56.400 -0.002 0.000 0.800 40 E CB -0.371 29.331 29.700 0.004 0.000 0.746 40 E HN 0.516 nan 8.360 nan 0.000 0.452 41 I N 1.133 121.682 120.570 -0.035 0.000 2.202 41 I HA -0.239 3.935 4.170 0.006 0.000 0.242 41 I C 2.543 178.647 176.117 -0.023 0.000 1.091 41 I CA 1.033 62.318 61.300 -0.024 0.000 1.368 41 I CB -0.328 37.605 38.000 -0.113 0.000 1.058 41 I HN -0.004 nan 8.210 nan 0.000 0.410 42 A N 0.568 123.324 122.820 -0.108 0.000 1.933 42 A HA -0.268 4.056 4.320 0.006 0.000 0.218 42 A C 2.386 179.988 177.584 0.029 0.000 1.175 42 A CA 1.871 53.876 52.037 -0.052 0.000 0.628 42 A CB -0.535 18.434 19.000 -0.052 0.000 0.814 42 A HN 0.354 nan 8.150 nan 0.000 0.444 43 K N -1.398 119.012 120.400 0.017 0.000 2.057 43 K HA -0.211 4.113 4.320 0.006 0.000 0.207 43 K C 2.027 178.597 176.600 -0.050 0.000 1.049 43 K CA 1.479 57.752 56.287 -0.023 0.000 0.931 43 K CB -0.303 32.153 32.500 -0.072 0.000 0.714 43 K HN 0.625 nan 8.250 nan 0.000 0.440 44 H N 0.613 119.677 119.070 -0.010 0.000 2.326 44 H HA -0.085 4.475 4.556 0.006 0.000 0.301 44 H C 2.079 177.403 175.328 -0.007 0.000 1.081 44 H CA 1.818 57.861 56.048 -0.009 0.000 1.334 44 H CB 0.058 29.810 29.762 -0.016 0.000 1.385 44 H HN 0.421 nan 8.280 nan 0.000 0.504 45 I N -2.798 117.841 120.570 0.115 0.000 3.728 45 I HA 0.287 4.461 4.170 0.006 0.000 0.307 45 I C 0.893 177.035 176.117 0.042 0.000 1.276 45 I CA 0.632 61.969 61.300 0.061 0.000 1.285 45 I CB 0.352 38.370 38.000 0.030 0.000 1.038 45 I HN 0.158 nan 8.210 nan 0.000 0.445 46 G N 3.666 112.491 108.800 0.041 0.000 2.368 46 G HA2 -0.224 3.740 3.960 0.006 0.000 0.290 46 G HA3 -0.224 3.740 3.960 0.006 0.000 0.290 46 G C -0.221 174.706 174.900 0.044 0.000 1.098 46 G CA 0.473 45.594 45.100 0.037 0.000 1.073 46 G HN 0.799 nan 8.290 nan 0.000 0.511 47 I N -3.561 117.048 120.570 0.064 0.000 2.892 47 I HA 0.834 5.008 4.170 0.006 0.000 0.306 47 I C -0.043 176.162 176.117 0.147 0.000 1.078 47 I CA -1.746 59.604 61.300 0.084 0.000 1.032 47 I CB 1.805 39.847 38.000 0.071 0.000 1.229 47 I HN -0.037 nan 8.210 nan 0.000 0.435 48 K N 3.055 123.528 120.400 0.120 0.000 2.118 48 K HA 0.562 4.885 4.320 0.006 0.000 0.267 48 K C -1.470 175.236 176.600 0.177 0.000 0.991 48 K CA -0.515 55.837 56.287 0.109 0.000 0.916 48 K CB 1.467 33.983 32.500 0.027 0.000 1.041 48 K HN 0.683 nan 8.250 nan 0.000 0.455 49 Y N -1.344 118.956 120.300 -0.000 0.000 2.597 49 Y HA 0.537 5.091 4.550 0.006 0.000 0.340 49 Y C -1.341 174.560 175.900 0.003 0.000 1.097 49 Y CA -1.366 56.731 58.100 -0.005 0.000 1.037 49 Y CB 1.563 40.014 38.460 -0.015 0.000 1.305 49 Y HN 0.372 nan 8.280 nan 0.000 0.463 50 K N 3.206 123.660 120.400 0.089 0.000 2.463 50 K HA 0.539 4.863 4.320 0.006 0.000 0.255 50 K C -1.561 175.100 176.600 0.101 0.000 0.942 50 K CA -0.618 55.684 56.287 0.024 0.000 0.814 50 K CB 1.284 33.793 32.500 0.015 0.000 1.122 50 K HN 0.865 nan 8.250 nan 0.000 0.425 51 I N 3.434 124.064 120.570 0.099 0.000 2.598 51 I HA 0.108 4.282 4.170 0.006 0.000 0.284 51 I C 0.032 176.140 176.117 -0.015 0.000 1.140 51 I CA 0.116 61.430 61.300 0.024 0.000 1.420 51 I CB 1.121 39.080 38.000 -0.070 0.000 1.387 51 I HN 0.646 nan 8.210 nan 0.000 0.553 52 A N 8.219 131.008 122.820 -0.051 0.000 2.332 52 A HA 0.587 4.911 4.320 0.006 0.000 0.300 52 A C -0.403 177.123 177.584 -0.098 0.000 1.153 52 A CA -0.645 51.367 52.037 -0.042 0.000 0.764 52 A CB 0.626 19.619 19.000 -0.010 0.000 1.174 52 A HN 0.499 nan 8.150 nan 0.000 0.467 53 I N 2.766 123.269 120.570 -0.112 0.000 2.556 53 I HA 0.025 4.198 4.170 0.006 0.000 0.284 53 I C 0.971 177.036 176.117 -0.086 0.000 1.114 53 I CA 0.104 61.318 61.300 -0.142 0.000 1.418 53 I CB 1.073 38.992 38.000 -0.135 0.000 1.394 53 I HN 0.425 nan 8.210 nan 0.000 0.552 54 V N 10.371 130.221 119.914 -0.106 0.000 2.509 54 V HA -0.002 4.121 4.120 0.006 0.000 0.297 54 V C -1.166 174.901 176.094 -0.045 0.000 1.014 54 V CA -0.509 61.747 62.300 -0.073 0.000 1.127 54 V CB 0.752 32.516 31.823 -0.099 0.000 0.925 54 V HN 0.649 nan 8.190 nan 0.000 0.480 55 P HA -0.117 nan 4.420 nan 0.000 0.215 55 P C 0.941 178.243 177.300 0.003 0.000 1.153 55 P CA 1.530 64.631 63.100 0.001 0.000 0.853 55 P CB 0.060 31.767 31.700 0.012 0.000 0.788 56 D N -1.854 118.548 120.400 0.005 0.000 2.340 56 D HA 0.073 4.717 4.640 0.006 0.000 0.220 56 D C 1.350 177.651 176.300 0.003 0.000 1.039 56 D CA 0.631 54.639 54.000 0.013 0.000 0.866 56 D CB -1.105 39.712 40.800 0.029 0.000 0.913 56 D HN 0.196 nan 8.370 nan 0.000 0.523 57 G N 0.141 108.924 108.800 -0.028 0.000 2.168 57 G HA2 -0.338 3.626 3.960 0.006 0.000 0.257 57 G HA3 -0.338 3.626 3.960 0.006 0.000 0.257 57 G C 0.106 174.963 174.900 -0.073 0.000 0.997 57 G CA 0.567 45.634 45.100 -0.055 0.000 0.708 57 G HN 0.514 nan 8.290 nan 0.000 0.520 58 K N -1.641 118.724 120.400 -0.058 0.000 2.185 58 K HA 0.635 4.959 4.320 0.006 0.000 0.240 58 K C 0.704 177.248 176.600 -0.092 0.000 0.983 58 K CA -1.029 55.253 56.287 -0.008 0.000 0.873 58 K CB 1.060 33.606 32.500 0.077 0.000 1.118 58 K HN 0.018 nan 8.250 nan 0.000 0.441 59 Y N 0.336 120.673 120.300 0.061 0.000 2.177 59 Y HA 0.112 4.666 4.550 0.006 0.000 0.291 59 Y C 1.079 177.042 175.900 0.104 0.000 1.117 59 Y CA 1.050 59.185 58.100 0.059 0.000 1.114 59 Y CB 0.549 39.041 38.460 0.053 0.000 1.017 59 Y HN 0.763 nan 8.280 nan 0.000 0.505 60 G N -0.711 108.276 108.800 0.311 0.000 2.177 60 G HA2 0.506 4.469 3.960 0.006 0.000 0.202 60 G HA3 0.506 4.469 3.960 0.006 0.000 0.202 60 G C -1.566 173.580 174.900 0.410 0.000 1.581 60 G CA -0.396 44.913 45.100 0.349 0.000 0.983 60 G HN 0.464 nan 8.290 nan 0.000 0.689 61 A N 1.903 124.891 122.820 0.280 0.000 2.568 61 A HA 0.970 5.294 4.320 0.006 0.000 0.291 61 A C -0.514 176.833 177.584 -0.395 0.000 1.159 61 A CA -1.000 51.002 52.037 -0.059 0.000 0.679 61 A CB 1.211 20.186 19.000 -0.043 0.000 1.285 61 A HN 0.887 nan 8.150 nan 0.000 0.428 62 R N 0.736 120.823 120.500 -0.688 0.000 2.357 62 R HA 0.440 4.783 4.340 0.006 0.000 0.296 62 R C -0.734 175.404 176.300 -0.269 0.000 1.052 62 R CA -0.249 55.480 56.100 -0.618 0.000 0.988 62 R CB 0.672 30.565 30.300 -0.679 0.000 1.025 62 R HN 0.774 nan 8.270 nan 0.000 0.469 63 D N 1.707 122.010 120.400 -0.162 0.000 2.458 63 D HA 0.037 4.681 4.640 0.006 0.000 0.243 63 D C 0.822 177.065 176.300 -0.094 0.000 1.146 63 D CA 0.371 54.319 54.000 -0.087 0.000 0.877 63 D CB 1.083 41.855 40.800 -0.045 0.000 1.176 63 D HN 0.578 nan 8.370 nan 0.000 0.461 64 A N 3.864 126.642 122.820 -0.071 0.000 1.972 64 A HA -0.185 4.138 4.320 0.006 0.000 0.219 64 A C 1.687 179.243 177.584 -0.046 0.000 1.169 64 A CA 1.462 53.462 52.037 -0.061 0.000 0.635 64 A CB -0.198 18.778 19.000 -0.040 0.000 0.810 64 A HN 0.705 nan 8.150 nan 0.000 0.446 65 D N -1.415 118.963 120.400 -0.037 0.000 2.262 65 D HA -0.037 4.606 4.640 0.006 0.000 0.212 65 D C 2.135 178.419 176.300 -0.028 0.000 0.964 65 D CA 1.912 55.896 54.000 -0.026 0.000 0.875 65 D CB -0.220 40.570 40.800 -0.018 0.000 0.996 65 D HN 0.614 nan 8.370 nan 0.000 0.497 66 T N -2.359 112.175 114.554 -0.033 0.000 3.015 66 T HA 0.086 4.439 4.350 0.006 0.000 0.250 66 T C 0.924 175.604 174.700 -0.034 0.000 1.057 66 T CA 0.030 62.113 62.100 -0.028 0.000 1.066 66 T CB 0.636 69.489 68.868 -0.025 0.000 0.959 66 T HN -0.215 nan 8.240 nan 0.000 0.488 67 K N 0.290 120.651 120.400 -0.064 0.000 3.512 67 K HA -0.111 4.213 4.320 0.006 0.000 0.309 67 K C 0.020 176.559 176.600 -0.103 0.000 1.350 67 K CA 0.448 56.670 56.287 -0.107 0.000 0.960 67 K CB -2.709 29.748 32.500 -0.071 0.000 1.290 67 K HN 0.582 nan 8.250 nan 0.000 0.454 68 I N 0.970 121.523 120.570 -0.027 0.000 2.588 68 I HA 0.002 4.176 4.170 0.006 0.000 0.283 68 I C 0.900 177.089 176.117 0.120 0.000 1.119 68 I CA -0.326 61.030 61.300 0.093 0.000 1.419 68 I CB 0.225 38.241 38.000 0.026 0.000 1.394 68 I HN -0.024 nan 8.210 nan 0.000 0.562 69 W N 6.562 128.032 121.300 0.283 0.000 2.251 69 W HA 0.084 4.749 4.660 0.008 0.000 0.327 69 W C 0.583 177.231 176.519 0.215 0.000 1.361 69 W CA -0.099 57.369 57.345 0.204 0.000 1.234 69 W CB 0.190 29.712 29.460 0.102 0.000 1.212 69 W HN 0.547 nan 8.180 nan 0.000 0.557 70 N N 1.857 120.763 118.700 0.344 0.000 2.725 70 N HA 0.780 5.523 4.740 0.006 0.000 0.312 70 N C 0.640 176.287 175.510 0.228 0.000 1.295 70 N CA -0.001 53.192 53.050 0.237 0.000 0.914 70 N CB -0.112 38.455 38.487 0.133 0.000 1.177 70 N HN 0.665 nan 8.380 nan 0.000 0.601 71 G N -0.669 108.215 108.800 0.139 0.000 2.601 71 G HA2 -0.325 3.639 3.960 0.006 0.000 0.261 71 G HA3 -0.325 3.639 3.960 0.006 0.000 0.261 71 G C 0.647 175.582 174.900 0.059 0.000 1.289 71 G CA 0.593 45.744 45.100 0.085 0.000 0.920 71 G HN 0.665 nan 8.290 nan 0.000 0.571 72 M N -0.579 119.027 119.600 0.009 0.000 2.159 72 M HA -0.085 4.399 4.480 0.006 0.000 0.263 72 M C 2.797 179.075 176.300 -0.037 0.000 1.063 72 M CA 1.939 57.221 55.300 -0.030 0.000 1.110 72 M CB -0.500 32.061 32.600 -0.065 0.000 1.374 72 M HN 0.378 nan 8.290 nan 0.000 0.411 73 V N 0.264 120.175 119.914 -0.005 0.000 2.295 73 V HA -0.209 3.915 4.120 0.006 0.000 0.246 73 V C 2.596 178.587 176.094 -0.172 0.000 1.049 73 V CA 2.218 64.436 62.300 -0.137 0.000 1.024 73 V CB -1.737 30.003 31.823 -0.139 0.000 0.648 73 V HN 0.626 nan 8.190 nan 0.000 0.447 74 G N -0.306 108.522 108.800 0.047 0.000 2.440 74 G HA2 -0.241 3.723 3.960 0.006 0.000 0.218 74 G HA3 -0.241 3.723 3.960 0.006 0.000 0.218 74 G C 1.452 176.396 174.900 0.073 0.000 1.154 74 G CA 0.777 45.954 45.100 0.129 0.000 0.767 74 G HN 0.495 nan 8.290 nan 0.000 0.552 75 E N 0.432 120.659 120.200 0.045 0.000 2.118 75 E HA -0.078 4.276 4.350 0.006 0.000 0.195 75 E C 2.673 179.247 176.600 -0.044 0.000 0.992 75 E CA 0.602 57.017 56.400 0.026 0.000 0.804 75 E CB -0.317 29.381 29.700 -0.004 0.000 0.741 75 E HN 0.477 nan 8.360 nan 0.000 0.458 76 L N 0.136 121.282 121.223 -0.129 0.000 2.072 76 L HA -0.110 4.234 4.340 0.006 0.000 0.205 76 L C 2.563 179.286 176.870 -0.245 0.000 1.079 76 L CA 0.567 55.298 54.840 -0.181 0.000 0.752 76 L CB -0.447 41.471 42.059 -0.234 0.000 0.906 76 L HN -0.036 nan 8.230 nan 0.000 0.436 77 V N -1.024 118.648 119.914 -0.404 0.000 2.407 77 V HA -0.284 3.840 4.120 0.006 0.000 0.248 77 V C 1.803 177.610 176.094 -0.479 0.000 1.055 77 V CA 1.741 63.690 62.300 -0.585 0.000 1.049 77 V CB -0.597 30.638 31.823 -0.981 0.000 0.662 77 V HN 0.371 nan 8.190 nan 0.000 0.455 78 Y N -0.078 120.197 120.300 -0.041 0.000 2.457 78 Y HA 0.497 5.050 4.550 0.006 0.000 0.263 78 Y C 1.815 177.705 175.900 -0.018 0.000 1.164 78 Y CA 0.157 58.248 58.100 -0.014 0.000 1.274 78 Y CB 0.161 38.628 38.460 0.013 0.000 1.097 78 Y HN 0.281 nan 8.280 nan 0.000 0.523 79 G N -0.174 108.658 108.800 0.053 0.000 2.179 79 G HA2 -0.260 3.704 3.960 0.006 0.000 0.220 79 G HA3 -0.260 3.704 3.960 0.006 0.000 0.220 79 G C 1.220 176.134 174.900 0.024 0.000 0.990 79 G CA 0.162 45.278 45.100 0.027 0.000 0.646 79 G HN 0.385 nan 8.290 nan 0.000 0.517 80 K N 0.109 120.530 120.400 0.035 0.000 2.365 80 K HA 0.544 4.868 4.320 0.006 0.000 0.197 80 K C 1.019 177.622 176.600 0.004 0.000 1.042 80 K CA 0.990 57.293 56.287 0.027 0.000 0.987 80 K CB 0.470 32.996 32.500 0.044 0.000 0.779 80 K HN 0.740 nan 8.250 nan 0.000 0.484 81 A N 0.549 123.360 122.820 -0.015 0.000 2.556 81 A HA 0.371 4.694 4.320 0.006 0.000 0.294 81 A C -0.547 177.010 177.584 -0.045 0.000 1.091 81 A CA -0.661 51.359 52.037 -0.028 0.000 0.704 81 A CB 1.403 20.380 19.000 -0.040 0.000 1.300 81 A HN 0.074 nan 8.150 nan 0.000 0.406 82 E N -0.161 120.014 120.200 -0.042 0.000 2.413 82 E HA 0.343 4.697 4.350 0.006 0.000 0.203 82 E C -0.508 176.051 176.600 -0.070 0.000 0.957 82 E CA 0.602 56.971 56.400 -0.051 0.000 0.950 82 E CB 0.574 30.257 29.700 -0.029 0.000 0.957 82 E HN 0.617 nan 8.360 nan 0.000 0.497 83 I N 0.221 120.748 120.570 -0.072 0.000 2.752 83 I HA 0.469 4.643 4.170 0.006 0.000 0.295 83 I C -1.271 174.791 176.117 -0.092 0.000 1.219 83 I CA -1.291 59.956 61.300 -0.089 0.000 1.030 83 I CB 2.202 40.149 38.000 -0.089 0.000 1.259 83 I HN -0.166 nan 8.210 nan 0.000 0.423 84 A N 6.806 129.567 122.820 -0.099 0.000 2.288 84 A HA 0.868 5.191 4.320 0.006 0.000 0.320 84 A C -0.704 176.848 177.584 -0.053 0.000 1.217 84 A CA -0.382 51.606 52.037 -0.082 0.000 0.840 84 A CB 0.562 19.512 19.000 -0.084 0.000 1.179 84 A HN 0.662 nan 8.150 nan 0.000 0.504 85 I N 2.475 123.002 120.570 -0.072 0.000 2.466 85 I HA 0.603 4.777 4.170 0.006 0.000 0.279 85 I C 0.171 176.250 176.117 -0.062 0.000 1.033 85 I CA 0.078 61.332 61.300 -0.077 0.000 1.123 85 I CB 1.292 39.199 38.000 -0.154 0.000 1.237 85 I HN 0.806 nan 8.210 nan 0.000 0.460 86 A N 7.377 130.205 122.820 0.015 0.000 2.540 86 A HA 0.717 5.041 4.320 0.006 0.000 0.291 86 A C -2.825 174.695 177.584 -0.106 0.000 1.083 86 A CA -0.952 51.056 52.037 -0.049 0.000 0.650 86 A CB 1.341 20.287 19.000 -0.089 0.000 1.292 86 A HN 0.332 nan 8.150 nan 0.000 0.435 87 P HA 0.290 nan 4.420 nan 0.000 0.226 87 P C -0.793 175.987 177.300 -0.866 0.000 1.783 87 P CA 0.184 62.469 63.100 -1.357 0.000 0.980 87 P CB -0.423 30.253 31.700 -1.706 0.000 1.967 88 L N 1.918 122.957 121.223 -0.306 0.000 2.257 88 L HA 0.355 4.699 4.340 0.006 0.000 0.290 88 L C 0.027 176.962 176.870 0.109 0.000 1.044 88 L CA 0.057 54.937 54.840 0.067 0.000 0.810 88 L CB 0.878 43.091 42.059 0.258 0.000 1.193 88 L HN -0.063 nan 8.230 nan 0.000 0.425 89 T N 6.360 120.958 114.554 0.073 0.000 2.870 89 T HA 0.349 4.703 4.350 0.006 0.000 0.300 89 T C 0.533 175.044 174.700 -0.315 0.000 0.989 89 T CA 0.025 62.115 62.100 -0.015 0.000 1.139 89 T CB 0.119 68.966 68.868 -0.036 0.000 0.920 89 T HN 0.416 nan 8.240 nan 0.000 0.537 90 I N 4.581 124.789 120.570 -0.604 0.000 2.421 90 I HA 0.190 4.364 4.170 0.006 0.000 0.291 90 I C 1.100 176.939 176.117 -0.463 0.000 1.089 90 I CA -0.058 60.620 61.300 -1.037 0.000 1.354 90 I CB -0.053 37.434 38.000 -0.856 0.000 1.413 90 I HN 0.703 nan 8.210 nan 0.000 0.513 91 T N 2.628 117.017 114.554 -0.276 0.000 2.906 91 T HA 0.337 4.690 4.350 0.006 0.000 0.295 91 T C 0.512 175.227 174.700 0.024 0.000 1.075 91 T CA -0.902 61.155 62.100 -0.071 0.000 1.005 91 T CB 1.959 70.833 68.868 0.010 0.000 1.136 91 T HN 0.360 nan 8.240 nan 0.000 0.498 92 L N 2.286 123.522 121.223 0.022 0.000 2.012 92 L HA 0.037 4.381 4.340 0.006 0.000 0.210 92 L C 2.544 179.472 176.870 0.097 0.000 1.073 92 L CA 1.913 56.780 54.840 0.046 0.000 0.748 92 L CB -0.888 41.183 42.059 0.020 0.000 0.891 92 L HN 0.694 nan 8.230 nan 0.000 0.431 93 V N -0.275 119.714 119.914 0.124 0.000 2.490 93 V HA -0.282 3.842 4.120 0.006 0.000 0.250 93 V C 2.737 179.008 176.094 0.296 0.000 1.061 93 V CA 2.050 64.474 62.300 0.208 0.000 1.064 93 V CB -0.393 31.555 31.823 0.207 0.000 0.670 93 V HN 0.570 nan 8.190 nan 0.000 0.461 94 R N -0.439 120.214 120.500 0.254 0.000 2.075 94 R HA -0.083 4.261 4.340 0.006 0.000 0.226 94 R C 2.255 178.593 176.300 0.064 0.000 1.114 94 R CA 1.329 57.511 56.100 0.136 0.000 0.972 94 R CB -0.283 30.204 30.300 0.312 0.000 0.869 94 R HN 0.509 nan 8.270 nan 0.000 0.437 95 E N 1.389 121.712 120.200 0.206 0.000 2.265 95 E HA -0.186 4.168 4.350 0.006 0.000 0.196 95 E C 1.134 177.751 176.600 0.027 0.000 0.996 95 E CA 1.214 57.709 56.400 0.158 0.000 0.832 95 E CB 0.126 29.935 29.700 0.182 0.000 0.756 95 E HN 0.324 nan 8.360 nan 0.000 0.491 96 E N -0.936 119.280 120.200 0.027 0.000 2.347 96 E HA -0.093 4.261 4.350 0.006 0.000 0.196 96 E C 1.680 178.246 176.600 -0.057 0.000 1.008 96 E CA 1.100 57.506 56.400 0.009 0.000 0.852 96 E CB 0.394 30.131 29.700 0.062 0.000 0.783 96 E HN 0.379 nan 8.360 nan 0.000 0.505 97 V N -1.829 117.986 119.914 -0.165 0.000 3.612 97 V HA 0.250 4.374 4.120 0.006 0.000 0.268 97 V C 0.416 176.290 176.094 -0.367 0.000 1.365 97 V CA -0.420 61.700 62.300 -0.301 0.000 1.044 97 V CB -0.114 31.388 31.823 -0.536 0.000 0.820 97 V HN 0.095 nan 8.190 nan 0.000 0.444 98 I N -2.569 117.783 120.570 -0.364 0.000 3.174 98 I HA 0.791 4.965 4.170 0.006 0.000 0.313 98 I C -1.463 174.461 176.117 -0.323 0.000 1.155 98 I CA -0.969 60.101 61.300 -0.382 0.000 0.977 98 I CB 1.610 39.298 38.000 -0.518 0.000 1.248 98 I HN -0.190 nan 8.210 nan 0.000 0.453 99 D N 2.012 122.227 120.400 -0.307 0.000 2.168 99 D HA 0.458 5.102 4.640 0.006 0.000 0.246 99 D C -1.218 174.914 176.300 -0.281 0.000 1.050 99 D CA 0.257 54.137 54.000 -0.201 0.000 0.857 99 D CB 1.548 42.281 40.800 -0.112 0.000 1.169 99 D HN 0.296 nan 8.370 nan 0.000 0.453 100 F N 0.773 120.700 119.950 -0.038 0.000 2.450 100 F HA 0.194 4.725 4.527 0.006 0.000 0.332 100 F C 1.394 177.194 175.800 0.000 0.000 1.093 100 F CA -0.720 57.272 58.000 -0.013 0.000 1.003 100 F CB 1.350 40.343 39.000 -0.011 0.000 1.151 100 F HN 0.142 nan 8.300 nan 0.000 0.474 101 S N 2.477 118.319 115.700 0.237 0.000 2.617 101 S HA 0.290 4.764 4.470 0.006 0.000 0.259 101 S C 0.018 174.708 174.600 0.149 0.000 1.301 101 S CA -1.049 57.245 58.200 0.158 0.000 0.984 101 S CB 0.472 63.765 63.200 0.155 0.000 0.954 101 S HN 0.393 nan 8.310 nan 0.000 0.572 102 K N 1.781 122.237 120.400 0.092 0.000 2.440 102 K HA 0.208 4.531 4.320 0.006 0.000 0.270 102 K C -2.306 174.337 176.600 0.072 0.000 0.980 102 K CA -1.528 54.792 56.287 0.055 0.000 0.953 102 K CB -0.573 31.948 32.500 0.036 0.000 0.925 102 K HN 0.545 nan 8.250 nan 0.000 0.497 103 P HA -0.008 nan 4.420 nan 0.000 0.268 103 P C 0.159 177.472 177.300 0.022 0.000 1.205 103 P CA 0.080 63.135 63.100 -0.075 0.000 0.771 103 P CB 0.142 31.739 31.700 -0.172 0.000 0.858 104 F N 0.816 120.811 119.950 0.076 0.000 2.731 104 F HA 0.507 5.038 4.527 0.006 0.000 0.298 104 F C 0.517 176.383 175.800 0.110 0.000 1.106 104 F CA -0.346 57.725 58.000 0.119 0.000 1.329 104 F CB 0.239 39.357 39.000 0.197 0.000 1.100 104 F HN 0.117 nan 8.300 nan 0.000 0.592 105 M N 0.415 119.821 119.600 -0.324 0.000 2.413 105 M HA 0.479 4.962 4.480 0.006 0.000 0.287 105 M C -1.473 174.553 176.300 -0.458 0.000 1.186 105 M CA -0.384 54.750 55.300 -0.277 0.000 0.927 105 M CB 2.206 34.690 32.600 -0.194 0.000 1.715 105 M HN -0.109 nan 8.290 nan 0.000 0.478 106 S N 4.719 120.197 115.700 -0.370 0.000 2.578 106 S HA 0.888 5.362 4.470 0.006 0.000 0.283 106 S C -1.040 173.291 174.600 -0.449 0.000 1.195 106 S CA -0.793 57.175 58.200 -0.388 0.000 1.050 106 S CB 1.404 64.451 63.200 -0.256 0.000 1.012 106 S HN 0.572 nan 8.310 nan 0.000 0.511 107 L N -0.621 120.328 121.223 -0.457 0.000 2.892 107 L HA 1.002 5.346 4.340 0.006 0.000 0.269 107 L C -0.536 176.140 176.870 -0.323 0.000 1.058 107 L CA -0.715 53.887 54.840 -0.397 0.000 0.923 107 L CB 1.009 42.759 42.059 -0.515 0.000 1.518 107 L HN 0.773 nan 8.230 nan 0.000 0.402 108 G N 0.095 108.737 108.800 -0.265 0.000 2.690 108 G HA2 0.640 4.604 3.960 0.006 0.000 0.291 108 G HA3 0.640 4.604 3.960 0.006 0.000 0.291 108 G C -1.034 173.705 174.900 -0.268 0.000 1.403 108 G CA -0.875 44.060 45.100 -0.274 0.000 0.864 108 G HN 0.666 nan 8.290 nan 0.000 0.480 109 I N 1.517 121.866 120.570 -0.368 0.000 2.710 109 I HA 0.290 4.464 4.170 0.006 0.000 0.286 109 I C 0.915 176.887 176.117 -0.241 0.000 1.181 109 I CA 0.444 61.535 61.300 -0.349 0.000 1.430 109 I CB 1.022 38.669 38.000 -0.587 0.000 1.367 109 I HN 0.584 nan 8.210 nan 0.000 0.577 110 S N 6.197 121.807 115.700 -0.151 0.000 2.651 110 S HA 0.710 5.183 4.470 0.006 0.000 0.279 110 S C -0.797 173.768 174.600 -0.058 0.000 1.148 110 S CA -0.988 57.160 58.200 -0.087 0.000 0.837 110 S CB 1.781 64.949 63.200 -0.053 0.000 1.138 110 S HN 0.406 nan 8.310 nan 0.000 0.478 111 I N 1.615 122.167 120.570 -0.030 0.000 2.354 111 I HA 0.401 4.575 4.170 0.006 0.000 0.292 111 I C -0.317 175.804 176.117 0.007 0.000 0.989 111 I CA -0.492 60.794 61.300 -0.024 0.000 1.188 111 I CB 1.679 39.662 38.000 -0.029 0.000 1.342 111 I HN 0.631 nan 8.210 nan 0.000 0.457 112 M N 8.578 128.198 119.600 0.033 0.000 2.205 112 M HA 0.615 5.099 4.480 0.006 0.000 0.344 112 M C -1.089 175.254 176.300 0.072 0.000 1.085 112 M CA -0.525 54.826 55.300 0.085 0.000 1.001 112 M CB 1.277 33.981 32.600 0.173 0.000 1.626 112 M HN 0.621 nan 8.290 nan 0.000 0.442 113 I N 1.069 121.674 120.570 0.059 0.000 2.892 113 I HA 0.588 4.762 4.170 0.006 0.000 0.306 113 I C -0.936 175.221 176.117 0.067 0.000 1.078 113 I CA -1.142 60.190 61.300 0.052 0.000 1.032 113 I CB 1.886 39.901 38.000 0.025 0.000 1.229 113 I HN 0.680 nan 8.210 nan 0.000 0.435 114 K N 3.238 123.680 120.400 0.071 0.000 2.368 114 K HA 0.227 4.551 4.320 0.006 0.000 0.282 114 K C -0.346 176.282 176.600 0.046 0.000 1.035 114 K CA -0.342 55.983 56.287 0.064 0.000 0.973 114 K CB 0.666 33.209 32.500 0.071 0.000 0.957 114 K HN 0.580 nan 8.250 nan 0.000 0.474 115 K N 2.293 122.717 120.400 0.039 0.000 2.530 115 K HA -0.101 4.223 4.320 0.006 0.000 0.280 115 K C 0.843 177.458 176.600 0.026 0.000 1.004 115 K CA 1.296 57.601 56.287 0.029 0.000 1.071 115 K CB 0.223 32.739 32.500 0.025 0.000 0.876 115 K HN 0.996 nan 8.250 nan 0.000 0.487 116 G N 2.151 110.963 108.800 0.021 0.000 2.279 116 G HA2 -0.251 3.713 3.960 0.006 0.000 0.223 116 G HA3 -0.251 3.713 3.960 0.006 0.000 0.223 116 G C 0.252 175.163 174.900 0.018 0.000 1.015 116 G CA -0.053 45.058 45.100 0.018 0.000 0.621 116 G HN 0.589 nan 8.290 nan 0.000 0.506 117 T N 4.088 118.655 114.554 0.022 0.000 2.908 117 T HA 0.410 4.764 4.350 0.006 0.000 0.301 117 T C -2.117 172.589 174.700 0.010 0.000 1.019 117 T CA 0.485 62.597 62.100 0.020 0.000 1.152 117 T CB 1.268 70.151 68.868 0.025 0.000 0.966 117 T HN 0.160 nan 8.240 nan 0.000 0.540 118 P HA 0.425 nan 4.420 nan 0.000 0.230 118 P C -0.656 176.639 177.300 -0.009 0.000 1.791 118 P CA 0.130 63.230 63.100 -0.001 0.000 1.020 118 P CB -0.463 31.237 31.700 0.000 0.000 1.977 119 I N 1.370 121.933 120.570 -0.012 0.000 2.610 119 I HA 0.195 4.369 4.170 0.006 0.000 0.289 119 I C 0.705 176.809 176.117 -0.021 0.000 1.163 119 I CA -0.411 60.874 61.300 -0.025 0.000 1.044 119 I CB 3.048 41.025 38.000 -0.038 0.000 1.251 119 I HN -0.067 nan 8.210 nan 0.000 0.424 120 E N 3.027 123.213 120.200 -0.024 0.000 2.485 120 E HA 0.191 4.545 4.350 0.006 0.000 0.213 120 E C 0.062 176.652 176.600 -0.018 0.000 0.923 120 E CA 0.285 56.675 56.400 -0.017 0.000 1.054 120 E CB 1.169 30.861 29.700 -0.013 0.000 1.077 120 E HN 0.649 nan 8.360 nan 0.000 0.509 121 S N -1.241 114.442 115.700 -0.027 0.000 2.636 121 S HA 0.604 5.078 4.470 0.006 0.000 0.268 121 S C 0.731 175.312 174.600 -0.032 0.000 1.159 121 S CA -0.228 57.962 58.200 -0.017 0.000 0.815 121 S CB 1.226 64.420 63.200 -0.010 0.000 1.130 121 S HN -0.044 nan 8.310 nan 0.000 0.471 122 A N 0.638 123.465 122.820 0.013 0.000 1.933 122 A HA -0.019 4.305 4.320 0.006 0.000 0.218 122 A C 1.929 179.494 177.584 -0.031 0.000 1.175 122 A CA 2.232 54.286 52.037 0.027 0.000 0.628 122 A CB -1.317 17.827 19.000 0.239 0.000 0.814 122 A HN 0.952 nan 8.150 nan 0.000 0.444 123 E N 0.597 120.780 120.200 -0.029 0.000 2.085 123 E HA -0.199 4.155 4.350 0.006 0.000 0.194 123 E C 1.380 177.948 176.600 -0.054 0.000 0.994 123 E CA 1.681 58.055 56.400 -0.044 0.000 0.801 123 E CB -0.247 29.428 29.700 -0.042 0.000 0.743 123 E HN 0.552 nan 8.360 nan 0.000 0.453 124 D N -0.222 120.143 120.400 -0.058 0.000 2.123 124 D HA -0.157 4.487 4.640 0.006 0.000 0.196 124 D C 2.024 178.267 176.300 -0.096 0.000 0.992 124 D CA 0.872 54.834 54.000 -0.063 0.000 0.833 124 D CB -0.235 40.533 40.800 -0.054 0.000 0.954 124 D HN 0.256 nan 8.370 nan 0.000 0.455 125 L N 0.503 121.623 121.223 -0.171 0.000 2.017 125 L HA -0.140 4.204 4.340 0.006 0.000 0.208 125 L C 2.467 179.212 176.870 -0.209 0.000 1.073 125 L CA 1.186 55.837 54.840 -0.315 0.000 0.745 125 L CB -0.389 41.239 42.059 -0.719 0.000 0.894 125 L HN -0.011 nan 8.230 nan 0.000 0.432 126 A N -0.158 122.580 122.820 -0.136 0.000 2.015 126 A HA -0.187 4.137 4.320 0.006 0.000 0.219 126 A C 2.253 179.836 177.584 -0.002 0.000 1.163 126 A CA 1.359 53.392 52.037 -0.007 0.000 0.646 126 A CB -0.275 18.740 19.000 0.025 0.000 0.806 126 A HN 0.310 nan 8.150 nan 0.000 0.448 127 K N -0.419 119.965 120.400 -0.027 0.000 2.097 127 K HA -0.128 4.196 4.320 0.006 0.000 0.206 127 K C 0.955 177.541 176.600 -0.024 0.000 1.049 127 K CA 1.456 57.731 56.287 -0.020 0.000 0.933 127 K CB -0.084 32.401 32.500 -0.025 0.000 0.717 127 K HN 0.842 nan 8.250 nan 0.000 0.442 128 Q N -1.409 118.371 119.800 -0.034 0.000 2.486 128 Q HA 0.284 4.627 4.340 0.006 0.000 0.274 128 Q C 0.290 176.239 176.000 -0.084 0.000 1.076 128 Q CA -0.626 55.152 55.803 -0.042 0.000 0.872 128 Q CB 1.203 29.923 28.738 -0.030 0.000 1.383 128 Q HN 0.003 nan 8.270 nan 0.000 0.478 129 T N -4.918 109.585 114.554 -0.086 0.000 3.041 129 T HA 0.177 4.531 4.350 0.006 0.000 0.276 129 T C 0.987 175.643 174.700 -0.074 0.000 0.948 129 T CA 0.312 62.327 62.100 -0.142 0.000 0.885 129 T CB 0.121 68.932 68.868 -0.095 0.000 1.175 129 T HN 0.517 nan 8.240 nan 0.000 0.529 130 E N 2.055 122.236 120.200 -0.032 0.000 2.028 130 E HA 0.100 4.454 4.350 0.006 0.000 0.191 130 E C 0.217 176.830 176.600 0.021 0.000 0.988 130 E CA 0.815 57.214 56.400 -0.001 0.000 0.799 130 E CB -0.315 29.387 29.700 0.004 0.000 0.755 130 E HN 0.670 nan 8.360 nan 0.000 0.447 131 I N 1.575 122.161 120.570 0.028 0.000 2.337 131 I HA 0.253 4.427 4.170 0.006 0.000 0.291 131 I C 0.115 176.295 176.117 0.104 0.000 1.046 131 I CA -0.655 60.688 61.300 0.073 0.000 1.324 131 I CB 1.205 39.242 38.000 0.062 0.000 1.409 131 I HN 0.109 nan 8.210 nan 0.000 0.494 132 A N 7.224 130.133 122.820 0.148 0.000 2.287 132 A HA 0.702 5.025 4.320 0.006 0.000 0.273 132 A C -0.829 176.845 177.584 0.149 0.000 1.091 132 A CA -0.031 52.104 52.037 0.164 0.000 0.817 132 A CB 0.444 19.623 19.000 0.298 0.000 1.069 132 A HN 0.719 nan 8.150 nan 0.000 0.492 133 Y N -2.460 117.885 120.300 0.076 0.000 2.592 133 Y HA 0.740 5.293 4.550 0.006 0.000 0.334 133 Y C -0.029 175.830 175.900 -0.069 0.000 1.136 133 Y CA -0.500 57.440 58.100 -0.266 0.000 1.042 133 Y CB 0.701 39.039 38.460 -0.205 0.000 1.325 133 Y HN 1.177 nan 8.280 nan 0.000 0.457 134 G N 0.030 108.849 108.800 0.032 0.000 2.634 134 G HA2 0.648 4.612 3.960 0.006 0.000 0.309 134 G HA3 0.648 4.612 3.960 0.006 0.000 0.309 134 G C -1.288 173.754 174.900 0.237 0.000 1.299 134 G CA -0.364 44.799 45.100 0.106 0.000 0.798 134 G HN 1.278 nan 8.290 nan 0.000 0.490 135 T N -2.429 112.356 114.554 0.384 0.000 2.778 135 T HA 0.683 5.037 4.350 0.006 0.000 0.293 135 T C -0.133 174.910 174.700 0.572 0.000 1.144 135 T CA -0.764 61.512 62.100 0.293 0.000 1.010 135 T CB 1.098 70.129 68.868 0.273 0.000 1.325 135 T HN 0.548 nan 8.240 nan 0.000 0.515 136 L N 1.641 123.107 121.223 0.404 0.000 2.506 136 L HA 0.218 4.562 4.340 0.006 0.000 0.281 136 L C 0.615 177.678 176.870 0.321 0.000 1.228 136 L CA -0.074 55.005 54.840 0.399 0.000 0.850 136 L CB 0.245 42.467 42.059 0.273 0.000 1.110 136 L HN 0.747 nan 8.230 nan 0.000 0.496 137 D N 1.428 121.990 120.400 0.271 0.000 2.313 137 D HA 0.094 4.738 4.640 0.006 0.000 0.247 137 D C 0.358 176.718 176.300 0.099 0.000 1.094 137 D CA 0.542 54.613 54.000 0.119 0.000 0.925 137 D CB 1.045 41.910 40.800 0.107 0.000 1.188 137 D HN 0.634 nan 8.370 nan 0.000 0.430 138 S N 0.121 115.839 115.700 0.030 0.000 3.711 138 S HA -0.019 4.455 4.470 0.006 0.000 0.374 138 S C 0.144 174.806 174.600 0.104 0.000 0.969 138 S CA 0.625 58.855 58.200 0.050 0.000 1.198 138 S CB -2.048 61.192 63.200 0.066 0.000 0.903 138 S HN 0.836 nan 8.310 nan 0.000 0.493 139 G N 0.435 109.282 108.800 0.078 0.000 2.749 139 G HA2 0.687 4.651 3.960 0.006 0.000 0.300 139 G HA3 0.687 4.651 3.960 0.006 0.000 0.300 139 G C 0.487 175.414 174.900 0.045 0.000 1.352 139 G CA 0.151 45.297 45.100 0.078 0.000 0.789 139 G HN 1.256 nan 8.290 nan 0.000 0.509 140 S N -1.192 114.517 115.700 0.014 0.000 2.423 140 S HA -0.069 4.405 4.470 0.006 0.000 0.231 140 S C 1.988 176.596 174.600 0.014 0.000 1.014 140 S CA 2.212 60.415 58.200 0.004 0.000 0.965 140 S CB -0.411 62.769 63.200 -0.034 0.000 0.785 140 S HN 0.474 nan 8.310 nan 0.000 0.495 141 T N 2.168 116.730 114.554 0.014 0.000 2.770 141 T HA 0.028 4.382 4.350 0.006 0.000 0.263 141 T C 1.758 176.620 174.700 0.270 0.000 1.039 141 T CA 1.384 63.527 62.100 0.072 0.000 1.142 141 T CB -0.265 68.626 68.868 0.039 0.000 0.868 141 T HN 0.506 nan 8.240 nan 0.000 0.435 142 K N 1.037 121.569 120.400 0.220 0.000 2.057 142 K HA -0.146 4.178 4.320 0.006 0.000 0.207 142 K C 2.177 178.827 176.600 0.082 0.000 1.049 142 K CA 1.462 57.897 56.287 0.246 0.000 0.931 142 K CB -0.035 32.525 32.500 0.100 0.000 0.714 142 K HN 0.381 nan 8.250 nan 0.000 0.440 143 E N -0.308 119.894 120.200 0.003 0.000 2.110 143 E HA -0.196 4.157 4.350 0.006 0.000 0.193 143 E C 1.719 178.247 176.600 -0.119 0.000 0.988 143 E CA 1.201 57.538 56.400 -0.104 0.000 0.804 143 E CB -0.201 29.463 29.700 -0.060 0.000 0.745 143 E HN 0.338 nan 8.360 nan 0.000 0.458 144 F N 0.429 120.264 119.950 -0.191 0.000 2.091 144 F HA -0.259 4.272 4.527 0.007 0.000 0.299 144 F C 1.654 177.231 175.800 -0.372 0.000 1.103 144 F CA 1.502 59.313 58.000 -0.316 0.000 1.228 144 F CB -0.166 38.571 39.000 -0.438 0.000 0.984 144 F HN -0.067 nan 8.300 nan 0.000 0.477 145 F N 0.375 120.291 119.950 -0.056 0.000 2.206 145 F HA -0.022 4.509 4.527 0.005 0.000 0.298 145 F C 2.681 178.200 175.800 -0.469 0.000 1.090 145 F CA 1.588 59.530 58.000 -0.096 0.000 1.323 145 F CB -0.787 38.388 39.000 0.291 0.000 1.028 145 F HN -0.147 nan 8.300 nan 0.000 0.492 146 R N 0.559 120.588 120.500 -0.784 0.000 2.115 146 R HA -0.137 4.206 4.340 0.006 0.000 0.230 146 R C 2.407 178.320 176.300 -0.645 0.000 1.111 146 R CA 1.251 56.520 56.100 -1.384 0.000 0.976 146 R CB -0.163 29.279 30.300 -1.430 0.000 0.870 146 R HN 0.194 nan 8.270 nan 0.000 0.445 147 R N -0.028 120.194 120.500 -0.462 0.000 2.161 147 R HA 0.052 4.396 4.340 0.006 0.000 0.213 147 R C 0.375 176.494 176.300 -0.301 0.000 1.055 147 R CA 0.504 56.407 56.100 -0.328 0.000 0.996 147 R CB -0.020 30.106 30.300 -0.290 0.000 0.901 147 R HN 0.015 nan 8.270 nan 0.000 0.456 148 S N 0.719 116.187 115.700 -0.387 0.000 2.549 148 S HA 0.031 4.505 4.470 0.006 0.000 0.286 148 S C 0.429 174.953 174.600 -0.127 0.000 1.314 148 S CA -0.167 57.837 58.200 -0.326 0.000 1.062 148 S CB 0.755 63.720 63.200 -0.391 0.000 0.865 148 S HN 0.222 nan 8.310 nan 0.000 0.498 149 K N 3.354 123.698 120.400 -0.094 0.000 2.373 149 K HA 0.252 4.575 4.320 0.006 0.000 0.202 149 K C -0.081 176.507 176.600 -0.019 0.000 1.025 149 K CA -0.118 56.145 56.287 -0.039 0.000 1.115 149 K CB 0.113 32.587 32.500 -0.042 0.000 0.858 149 K HN 0.527 nan 8.250 nan 0.000 0.525 150 I N 1.523 122.087 120.570 -0.011 0.000 2.496 150 I HA 0.021 4.195 4.170 0.006 0.000 0.285 150 I C 1.783 177.867 176.117 -0.055 0.000 1.080 150 I CA -0.045 61.233 61.300 -0.036 0.000 1.404 150 I CB 0.779 38.762 38.000 -0.030 0.000 1.403 150 I HN 0.017 nan 8.210 nan 0.000 0.539 151 A N 6.600 129.377 122.820 -0.071 0.000 1.892 151 A HA -0.174 4.150 4.320 0.006 0.000 0.218 151 A C 2.252 179.812 177.584 -0.040 0.000 1.188 151 A CA 2.259 54.273 52.037 -0.038 0.000 0.631 151 A CB -0.725 18.250 19.000 -0.041 0.000 0.822 151 A HN 0.646 nan 8.150 nan 0.000 0.447 152 V N -1.213 118.604 119.914 -0.162 0.000 2.358 152 V HA -0.222 3.902 4.120 0.006 0.000 0.246 152 V C 2.321 178.429 176.094 0.024 0.000 1.047 152 V CA 2.212 64.423 62.300 -0.148 0.000 1.035 152 V CB -0.761 30.884 31.823 -0.296 0.000 0.658 152 V HN 0.648 nan 8.190 nan 0.000 0.452 153 Y N 0.879 121.293 120.300 0.191 0.000 2.314 153 Y HA -0.013 4.540 4.550 0.005 0.000 0.293 153 Y C 2.519 178.628 175.900 0.349 0.000 1.129 153 Y CA 1.076 59.374 58.100 0.329 0.000 1.201 153 Y CB -0.831 37.736 38.460 0.179 0.000 0.999 153 Y HN 0.386 nan 8.280 nan 0.000 0.541 154 E N 0.414 120.810 120.200 0.326 0.000 2.077 154 E HA -0.234 4.120 4.350 0.006 0.000 0.193 154 E C 2.109 178.905 176.600 0.327 0.000 0.989 154 E CA 1.297 57.879 56.400 0.302 0.000 0.800 154 E CB -0.109 29.695 29.700 0.173 0.000 0.746 154 E HN 0.377 nan 8.360 nan 0.000 0.452 155 K N 0.496 121.048 120.400 0.252 0.000 2.057 155 K HA -0.118 4.206 4.320 0.006 0.000 0.206 155 K C 2.148 178.932 176.600 0.306 0.000 1.050 155 K CA 1.143 57.563 56.287 0.220 0.000 0.935 155 K CB 0.037 32.625 32.500 0.147 0.000 0.715 155 K HN 0.055 nan 8.250 nan 0.000 0.439 156 M N -0.377 119.462 119.600 0.399 0.000 2.117 156 M HA -0.210 4.274 4.480 0.006 0.000 0.262 156 M C 2.065 178.648 176.300 0.471 0.000 1.065 156 M CA 1.581 57.186 55.300 0.508 0.000 1.114 156 M CB -0.459 32.446 32.600 0.509 0.000 1.361 156 M HN 0.426 nan 8.290 nan 0.000 0.408 157 W N 1.207 122.693 121.300 0.310 0.000 2.355 157 W HA -0.195 4.469 4.660 0.007 0.000 0.309 157 W C 1.665 178.285 176.519 0.169 0.000 1.206 157 W CA 1.827 59.317 57.345 0.241 0.000 1.284 157 W CB -0.392 29.225 29.460 0.262 0.000 1.145 157 W HN 0.163 nan 8.180 nan 0.000 0.502 158 T N 0.435 115.024 114.554 0.059 0.000 2.759 158 T HA -0.307 4.046 4.350 0.006 0.000 0.269 158 T C 1.301 175.919 174.700 -0.137 0.000 1.042 158 T CA 1.982 64.024 62.100 -0.098 0.000 1.140 158 T CB -0.842 68.068 68.868 0.070 0.000 0.864 158 T HN 0.388 nan 8.240 nan 0.000 0.455 159 Y N 1.675 121.902 120.300 -0.121 0.000 2.109 159 Y HA -0.019 4.533 4.550 0.003 0.000 0.285 159 Y C 2.273 177.995 175.900 -0.298 0.000 1.131 159 Y CA 1.186 59.182 58.100 -0.173 0.000 1.121 159 Y CB -0.525 37.856 38.460 -0.130 0.000 0.987 159 Y HN 0.075 nan 8.280 nan 0.000 0.495 160 M N 0.227 119.392 119.600 -0.726 0.000 2.149 160 M HA -0.223 4.261 4.480 0.006 0.000 0.261 160 M C 2.448 178.339 176.300 -0.682 0.000 1.064 160 M CA 1.889 56.657 55.300 -0.886 0.000 1.102 160 M CB -0.494 31.872 32.600 -0.390 0.000 1.369 160 M HN 0.267 nan 8.290 nan 0.000 0.408 161 R N -0.037 120.018 120.500 -0.741 0.000 2.127 161 R HA -0.119 4.224 4.340 0.006 0.000 0.238 161 R C 1.029 177.115 176.300 -0.356 0.000 1.134 161 R CA 1.612 57.296 56.100 -0.693 0.000 0.975 161 R CB 0.021 29.687 30.300 -1.057 0.000 0.865 161 R HN 0.235 nan 8.270 nan 0.000 0.447 162 S N -0.705 114.759 115.700 -0.393 0.000 2.629 162 S HA 0.323 4.797 4.470 0.006 0.000 0.236 162 S C -0.161 174.268 174.600 -0.284 0.000 1.010 162 S CA -0.138 57.905 58.200 -0.262 0.000 0.981 162 S CB 1.221 64.306 63.200 -0.192 0.000 0.919 162 S HN 0.443 nan 8.310 nan 0.000 0.514 163 A N 2.044 124.583 122.820 -0.468 0.000 2.407 163 A HA 0.496 4.819 4.320 0.006 0.000 0.248 163 A C 0.156 177.586 177.584 -0.255 0.000 1.082 163 A CA 0.157 51.920 52.037 -0.456 0.000 0.785 163 A CB 0.335 18.825 19.000 -0.851 0.000 1.020 163 A HN 0.209 nan 8.150 nan 0.000 0.489 164 E N 1.958 122.066 120.200 -0.154 0.000 2.246 164 E HA 0.426 4.779 4.350 0.006 0.000 0.266 164 E C -2.187 174.372 176.600 -0.067 0.000 0.880 164 E CA -1.230 55.112 56.400 -0.097 0.000 0.762 164 E CB 1.562 31.222 29.700 -0.067 0.000 1.180 164 E HN 0.729 nan 8.360 nan 0.000 0.416 165 P HA 0.137 nan 4.420 nan 0.000 0.286 165 P C 0.126 177.359 177.300 -0.113 0.000 1.293 165 P CA -0.538 62.516 63.100 -0.077 0.000 0.770 165 P CB 0.481 32.141 31.700 -0.067 0.000 1.206 166 S N -0.995 114.650 115.700 -0.092 0.000 2.558 166 S HA 0.042 4.516 4.470 0.006 0.000 0.291 166 S C 1.081 175.568 174.600 -0.188 0.000 1.306 166 S CA -0.211 57.921 58.200 -0.113 0.000 1.056 166 S CB -0.176 63.035 63.200 0.017 0.000 0.836 166 S HN 0.340 nan 8.310 nan 0.000 0.504 167 V N 2.525 122.202 119.914 -0.395 0.000 3.621 167 V HA 0.462 4.586 4.120 0.006 0.000 0.285 167 V C -0.152 175.808 176.094 -0.223 0.000 1.346 167 V CA -0.222 61.903 62.300 -0.293 0.000 1.104 167 V CB -0.982 30.612 31.823 -0.381 0.000 0.913 167 V HN 0.596 nan 8.190 nan 0.000 0.432 168 F N 2.482 122.502 119.950 0.115 0.000 2.408 168 F HA 0.694 5.224 4.527 0.004 0.000 0.344 168 F C 0.895 176.780 175.800 0.141 0.000 1.112 168 F CA -0.403 57.698 58.000 0.168 0.000 1.096 168 F CB 1.391 40.467 39.000 0.126 0.000 1.129 168 F HN 0.114 nan 8.300 nan 0.000 0.486 169 T N -0.743 114.037 114.554 0.376 0.000 2.950 169 T HA 0.422 4.776 4.350 0.006 0.000 0.288 169 T C 0.850 175.684 174.700 0.223 0.000 1.035 169 T CA -0.928 61.302 62.100 0.218 0.000 1.028 169 T CB 2.090 71.031 68.868 0.120 0.000 1.109 169 T HN 0.706 nan 8.240 nan 0.000 0.514 170 R N 0.026 120.614 120.500 0.148 0.000 2.161 170 R HA 0.126 4.470 4.340 0.006 0.000 0.213 170 R C 0.588 176.988 176.300 0.167 0.000 1.055 170 R CA 1.016 57.202 56.100 0.143 0.000 0.996 170 R CB -0.115 30.242 30.300 0.095 0.000 0.901 170 R HN 0.916 nan 8.270 nan 0.000 0.456 171 T N -3.921 110.727 114.554 0.157 0.000 2.901 171 T HA 0.151 4.505 4.350 0.006 0.000 0.293 171 T C 1.009 175.836 174.700 0.211 0.000 1.084 171 T CA -0.271 61.937 62.100 0.181 0.000 1.008 171 T CB 1.722 70.660 68.868 0.116 0.000 1.170 171 T HN 0.121 nan 8.240 nan 0.000 0.509 172 T N -0.640 114.079 114.554 0.275 0.000 2.821 172 T HA -0.025 4.328 4.350 0.006 0.000 0.267 172 T C 2.340 177.129 174.700 0.149 0.000 1.046 172 T CA 1.182 63.487 62.100 0.342 0.000 1.139 172 T CB -0.977 68.116 68.868 0.375 0.000 0.871 172 T HN 0.923 nan 8.240 nan 0.000 0.454 173 A N 1.782 124.672 122.820 0.116 0.000 1.908 173 A HA -0.136 4.187 4.320 0.006 0.000 0.218 173 A C 2.342 179.916 177.584 -0.017 0.000 1.181 173 A CA 1.952 54.027 52.037 0.063 0.000 0.627 173 A CB -0.934 18.108 19.000 0.070 0.000 0.818 173 A HN 0.736 nan 8.150 nan 0.000 0.445 174 E N -0.581 119.596 120.200 -0.037 0.000 2.077 174 E HA -0.116 4.238 4.350 0.006 0.000 0.193 174 E C 2.044 178.500 176.600 -0.240 0.000 0.989 174 E CA 1.083 57.426 56.400 -0.096 0.000 0.800 174 E CB -0.423 29.247 29.700 -0.051 0.000 0.746 174 E HN 0.511 nan 8.360 nan 0.000 0.452 175 G N 0.392 108.914 108.800 -0.463 0.000 2.402 175 G HA2 -0.204 3.759 3.960 0.006 0.000 0.216 175 G HA3 -0.204 3.759 3.960 0.006 0.000 0.216 175 G C 1.643 176.181 174.900 -0.603 0.000 1.162 175 G CA 0.846 45.303 45.100 -1.071 0.000 0.777 175 G HN 0.228 nan 8.290 nan 0.000 0.539 176 V N 1.559 121.283 119.914 -0.317 0.000 2.358 176 V HA -0.099 4.024 4.120 0.006 0.000 0.246 176 V C 3.312 179.405 176.094 -0.001 0.000 1.047 176 V CA 1.901 64.189 62.300 -0.021 0.000 1.035 176 V CB -0.784 31.090 31.823 0.086 0.000 0.658 176 V HN 0.462 nan 8.190 nan 0.000 0.452 177 A N 0.128 122.922 122.820 -0.042 0.000 1.933 177 A HA -0.266 4.057 4.320 0.006 0.000 0.218 177 A C 2.396 179.953 177.584 -0.045 0.000 1.175 177 A CA 2.113 54.133 52.037 -0.029 0.000 0.628 177 A CB -0.562 18.416 19.000 -0.038 0.000 0.814 177 A HN 0.500 nan 8.150 nan 0.000 0.444 178 R N -0.444 119.989 120.500 -0.112 0.000 2.081 178 R HA -0.093 4.251 4.340 0.006 0.000 0.235 178 R C 1.913 178.230 176.300 0.027 0.000 1.131 178 R CA 1.697 57.688 56.100 -0.181 0.000 0.960 178 R CB -0.451 29.525 30.300 -0.539 0.000 0.856 178 R HN 0.281 nan 8.270 nan 0.000 0.436 179 V N 0.948 120.993 119.914 0.218 0.000 2.287 179 V HA -0.270 3.854 4.120 0.006 0.000 0.248 179 V C 2.388 178.572 176.094 0.151 0.000 1.053 179 V CA 2.139 64.616 62.300 0.295 0.000 1.027 179 V CB -0.487 31.490 31.823 0.257 0.000 0.646 179 V HN 0.387 nan 8.190 nan 0.000 0.447 180 R N -0.379 120.177 120.500 0.092 0.000 2.115 180 R HA -0.071 4.272 4.340 0.006 0.000 0.226 180 R C 2.218 178.545 176.300 0.044 0.000 1.100 180 R CA 1.016 57.154 56.100 0.063 0.000 0.980 180 R CB -0.124 30.204 30.300 0.048 0.000 0.875 180 R HN 0.381 nan 8.270 nan 0.000 0.445 181 K N -0.321 120.097 120.400 0.029 0.000 2.358 181 K HA 0.136 4.460 4.320 0.006 0.000 0.197 181 K C 0.455 177.063 176.600 0.014 0.000 1.025 181 K CA 0.179 56.472 56.287 0.011 0.000 1.104 181 K CB 0.597 33.089 32.500 -0.013 0.000 0.855 181 K HN -0.053 nan 8.250 nan 0.000 0.531 182 S N 0.798 116.523 115.700 0.043 0.000 2.540 182 S HA 0.133 4.607 4.470 0.006 0.000 0.218 182 S C -0.358 174.282 174.600 0.066 0.000 0.977 182 S CA -0.197 58.036 58.200 0.055 0.000 0.918 182 S CB 0.182 63.447 63.200 0.107 0.000 0.806 182 S HN 0.298 nan 8.310 nan 0.000 0.496 183 K N 0.543 120.977 120.400 0.057 0.000 3.071 183 K HA -0.209 4.114 4.320 0.006 0.000 0.265 183 K C 0.729 177.363 176.600 0.057 0.000 1.060 183 K CA 0.321 56.637 56.287 0.048 0.000 0.767 183 K CB -2.077 30.445 32.500 0.035 0.000 1.241 183 K HN 0.586 nan 8.250 nan 0.000 0.486 184 G N -0.154 108.692 108.800 0.076 0.000 2.157 184 G HA2 -0.301 3.663 3.960 0.006 0.000 0.248 184 G HA3 -0.301 3.663 3.960 0.006 0.000 0.248 184 G C 0.453 175.406 174.900 0.088 0.000 0.979 184 G CA 0.447 45.592 45.100 0.075 0.000 0.650 184 G HN 0.207 nan 8.290 nan 0.000 0.529 185 K N -0.732 119.737 120.400 0.116 0.000 2.410 185 K HA 0.417 4.740 4.320 0.006 0.000 0.200 185 K C -0.263 176.481 176.600 0.239 0.000 1.023 185 K CA -0.168 56.199 56.287 0.133 0.000 1.149 185 K CB 0.312 32.873 32.500 0.102 0.000 0.859 185 K HN 0.474 nan 8.250 nan 0.000 0.514 186 F N 0.572 120.561 119.950 0.066 0.000 2.588 186 F HA 0.485 5.015 4.527 0.005 0.000 0.318 186 F C -1.459 174.419 175.800 0.131 0.000 1.155 186 F CA -1.148 56.909 58.000 0.096 0.000 0.967 186 F CB 1.404 40.441 39.000 0.062 0.000 1.236 186 F HN -0.094 nan 8.300 nan 0.000 0.455 187 A N 5.117 127.649 122.820 -0.480 0.000 2.355 187 A HA 0.786 5.109 4.320 0.006 0.000 0.324 187 A C -2.147 175.126 177.584 -0.518 0.000 1.117 187 A CA -0.491 51.355 52.037 -0.317 0.000 0.785 187 A CB 0.969 19.887 19.000 -0.136 0.000 1.254 187 A HN 0.662 nan 8.150 nan 0.000 0.453 188 F N 1.686 121.444 119.950 -0.319 0.000 2.482 188 F HA 0.624 5.154 4.527 0.005 0.000 0.331 188 F C -0.920 174.863 175.800 -0.027 0.000 1.115 188 F CA -1.350 56.555 58.000 -0.158 0.000 0.955 188 F CB 1.544 40.593 39.000 0.081 0.000 1.136 188 F HN 0.406 nan 8.300 nan 0.000 0.452 189 L N 7.756 128.694 121.223 -0.474 0.000 2.255 189 L HA 0.558 4.902 4.340 0.006 0.000 0.289 189 L C -0.614 175.911 176.870 -0.575 0.000 1.046 189 L CA -0.392 54.239 54.840 -0.348 0.000 0.816 189 L CB 0.716 42.709 42.059 -0.111 0.000 1.197 189 L HN 0.635 nan 8.230 nan 0.000 0.427 190 L N -0.136 120.865 121.223 -0.371 0.000 2.491 190 L HA 0.652 4.995 4.340 0.006 0.000 0.254 190 L C -0.752 176.049 176.870 -0.114 0.000 1.048 190 L CA -1.060 53.615 54.840 -0.274 0.000 0.855 190 L CB 1.901 43.840 42.059 -0.199 0.000 1.466 190 L HN 0.311 nan 8.230 nan 0.000 0.409 191 E N 0.528 120.691 120.200 -0.061 0.000 2.398 191 E HA 0.076 4.430 4.350 0.006 0.000 0.263 191 E C 0.889 177.503 176.600 0.023 0.000 1.046 191 E CA 0.472 56.846 56.400 -0.044 0.000 0.908 191 E CB 1.285 30.980 29.700 -0.010 0.000 0.963 191 E HN 0.768 nan 8.360 nan 0.000 0.431 192 S N 1.355 117.040 115.700 -0.025 0.000 2.400 192 S HA -0.247 4.227 4.470 0.006 0.000 0.232 192 S C 1.952 176.615 174.600 0.105 0.000 1.025 192 S CA 1.751 59.957 58.200 0.010 0.000 0.993 192 S CB -0.816 62.349 63.200 -0.058 0.000 0.808 192 S HN 0.727 nan 8.310 nan 0.000 0.478 193 T N 0.987 115.620 114.554 0.131 0.000 2.684 193 T HA -0.091 4.263 4.350 0.006 0.000 0.267 193 T C 1.921 176.962 174.700 0.569 0.000 1.036 193 T CA 1.567 63.852 62.100 0.309 0.000 1.148 193 T CB -0.564 68.541 68.868 0.394 0.000 0.863 193 T HN 0.236 nan 8.240 nan 0.000 0.436 194 M N 1.845 121.708 119.600 0.438 0.000 2.099 194 M HA 0.027 4.510 4.480 0.006 0.000 0.262 194 M C 2.414 178.927 176.300 0.355 0.000 1.067 194 M CA 1.247 56.789 55.300 0.404 0.000 1.124 194 M CB -1.750 31.042 32.600 0.320 0.000 1.353 194 M HN 0.280 nan 8.290 nan 0.000 0.410 195 N N 0.968 119.824 118.700 0.260 0.000 2.061 195 N HA -0.189 4.555 4.740 0.006 0.000 0.193 195 N C 1.553 177.190 175.510 0.211 0.000 1.030 195 N CA 1.746 54.917 53.050 0.203 0.000 0.856 195 N CB -0.113 38.450 38.487 0.128 0.000 1.023 195 N HN 0.467 nan 8.380 nan 0.000 0.424 196 E N -1.379 118.969 120.200 0.247 0.000 2.106 196 E HA -0.188 4.165 4.350 0.006 0.000 0.192 196 E C 1.722 178.509 176.600 0.311 0.000 0.984 196 E CA 0.717 57.265 56.400 0.247 0.000 0.806 196 E CB -0.246 29.596 29.700 0.237 0.000 0.750 196 E HN 0.464 nan 8.360 nan 0.000 0.458 197 Y N 1.398 121.871 120.300 0.289 0.000 2.145 197 Y HA -0.220 4.334 4.550 0.006 0.000 0.286 197 Y C 1.938 177.876 175.900 0.065 0.000 1.145 197 Y CA 1.528 59.691 58.100 0.104 0.000 1.148 197 Y CB -0.134 38.267 38.460 -0.097 0.000 0.981 197 Y HN -0.061 nan 8.280 nan 0.000 0.507 198 I N 0.695 121.343 120.570 0.129 0.000 2.315 198 I HA -0.258 3.916 4.170 0.006 0.000 0.248 198 I C 2.369 178.479 176.117 -0.012 0.000 1.117 198 I CA 1.783 63.102 61.300 0.032 0.000 1.404 198 I CB -0.494 37.605 38.000 0.165 0.000 1.071 198 I HN 0.422 nan 8.210 nan 0.000 0.419 199 E N 0.408 120.630 120.200 0.035 0.000 2.347 199 E HA -0.200 4.153 4.350 0.006 0.000 0.196 199 E C 1.470 178.063 176.600 -0.012 0.000 1.008 199 E CA 0.637 57.052 56.400 0.025 0.000 0.852 199 E CB -0.056 29.674 29.700 0.051 0.000 0.783 199 E HN 0.434 nan 8.360 nan 0.000 0.505 200 Q N 0.522 120.290 119.800 -0.053 0.000 2.280 200 Q HA 0.252 4.596 4.340 0.006 0.000 0.201 200 Q C -0.168 175.763 176.000 -0.115 0.000 0.890 200 Q CA 0.237 55.998 55.803 -0.070 0.000 0.947 200 Q CB 0.673 29.378 28.738 -0.054 0.000 1.081 200 Q HN 0.224 nan 8.270 nan 0.000 0.502 201 R N 0.028 120.446 120.500 -0.137 0.000 2.807 201 R HA 0.391 4.734 4.340 0.006 0.000 0.276 201 R C -0.310 175.952 176.300 -0.063 0.000 0.979 201 R CA -0.777 55.244 56.100 -0.132 0.000 0.928 201 R CB 1.856 32.012 30.300 -0.240 0.000 1.191 201 R HN -0.097 nan 8.270 nan 0.000 0.471 202 K N 2.113 122.490 120.400 -0.037 0.000 2.518 202 K HA 0.013 4.337 4.320 0.006 0.000 0.276 202 K C -1.551 175.047 176.600 -0.003 0.000 0.974 202 K CA -0.730 55.550 56.287 -0.012 0.000 0.986 202 K CB 0.358 32.857 32.500 -0.001 0.000 0.901 202 K HN 0.359 nan 8.250 nan 0.000 0.497 203 P HA 0.100 nan 4.420 nan 0.000 0.255 203 P C -0.630 176.676 177.300 0.010 0.000 1.301 203 P CA -0.029 63.078 63.100 0.011 0.000 0.817 203 P CB -0.300 31.411 31.700 0.018 0.000 1.259 204 c N 0.860 119.464 118.600 0.005 0.000 4.365 204 c HA -0.117 4.457 4.570 0.006 0.000 0.299 204 c C 1.032 175.131 174.090 0.016 0.000 1.409 204 c CA 0.991 57.324 56.329 0.006 0.000 2.007 204 c CB -3.057 39.455 42.510 0.002 0.000 1.264 204 c HN 0.510 nan 8.230 nan 0.000 0.777 205 D N -0.323 120.092 120.400 0.025 0.000 2.440 205 D HA 0.205 4.849 4.640 0.006 0.000 0.216 205 D C 0.502 176.828 176.300 0.042 0.000 1.150 205 D CA 0.797 54.816 54.000 0.031 0.000 0.832 205 D CB 0.056 40.876 40.800 0.033 0.000 0.992 205 D HN 0.707 nan 8.370 nan 0.000 0.502 206 T N -1.871 112.711 114.554 0.046 0.000 2.916 206 T HA 0.745 5.099 4.350 0.006 0.000 0.292 206 T C -0.108 174.623 174.700 0.052 0.000 1.064 206 T CA -0.981 61.155 62.100 0.060 0.000 1.011 206 T CB 2.345 71.263 68.868 0.083 0.000 1.152 206 T HN 0.227 nan 8.240 nan 0.000 0.510 207 M N -0.322 119.312 119.600 0.056 0.000 2.578 207 M HA 0.597 5.081 4.480 0.006 0.000 0.276 207 M C -1.320 175.009 176.300 0.049 0.000 1.245 207 M CA -1.121 54.208 55.300 0.047 0.000 0.871 207 M CB 2.348 34.968 32.600 0.033 0.000 1.722 207 M HN 0.680 nan 8.290 nan 0.000 0.473 208 K N 2.198 122.625 120.400 0.045 0.000 2.276 208 K HA 0.602 4.925 4.320 0.006 0.000 0.283 208 K C -1.088 175.524 176.600 0.019 0.000 1.044 208 K CA -0.599 55.709 56.287 0.035 0.000 0.944 208 K CB 1.049 33.571 32.500 0.037 0.000 1.012 208 K HN 0.685 nan 8.250 nan 0.000 0.472 209 V N 1.035 120.955 119.914 0.010 0.000 2.555 209 V HA 0.833 4.957 4.120 0.006 0.000 0.302 209 V C 0.303 176.395 176.094 -0.003 0.000 1.038 209 V CA 0.009 62.310 62.300 0.002 0.000 0.887 209 V CB 0.567 32.389 31.823 -0.002 0.000 0.991 209 V HN 1.106 nan 8.190 nan 0.000 0.434 210 G N 2.755 111.553 108.800 -0.003 0.000 2.750 210 G HA2 0.286 4.250 3.960 0.006 0.000 0.228 210 G HA3 0.286 4.250 3.960 0.006 0.000 0.228 210 G C 0.238 175.134 174.900 -0.008 0.000 1.367 210 G CA 0.024 45.122 45.100 -0.004 0.000 0.871 210 G HN 1.965 nan 8.290 nan 0.000 0.560 211 G N -0.781 108.014 108.800 -0.009 0.000 2.537 211 G HA2 0.550 4.514 3.960 0.006 0.000 0.297 211 G HA3 0.550 4.514 3.960 0.006 0.000 0.297 211 G C 0.014 174.893 174.900 -0.035 0.000 1.310 211 G CA -0.161 44.926 45.100 -0.021 0.000 1.027 211 G HN 0.848 nan 8.290 nan 0.000 0.505 212 N N -0.647 118.017 118.700 -0.060 0.000 2.508 212 N HA 0.136 4.880 4.740 0.006 0.000 0.264 212 N C 1.034 176.479 175.510 -0.109 0.000 1.216 212 N CA -0.581 52.407 53.050 -0.103 0.000 0.943 212 N CB 1.620 40.028 38.487 -0.132 0.000 1.113 212 N HN 0.117 nan 8.380 nan 0.000 0.447 213 L N 0.582 121.689 121.223 -0.193 0.000 2.313 213 L HA 0.038 4.382 4.340 0.006 0.000 0.214 213 L C 0.744 177.460 176.870 -0.257 0.000 1.119 213 L CA 1.272 55.977 54.840 -0.224 0.000 0.809 213 L CB -0.618 41.141 42.059 -0.500 0.000 0.933 213 L HN 0.687 nan 8.230 nan 0.000 0.449 214 D N -3.840 116.364 120.400 -0.327 0.000 2.825 214 D HA 0.380 5.024 4.640 0.006 0.000 0.327 214 D C -0.818 175.356 176.300 -0.211 0.000 1.277 214 D CA -0.674 53.182 54.000 -0.240 0.000 0.950 214 D CB 1.422 42.033 40.800 -0.315 0.000 1.438 214 D HN -0.263 nan 8.370 nan 0.000 0.526 215 S N -1.044 114.551 115.700 -0.175 0.000 2.677 215 S HA 0.643 5.117 4.470 0.006 0.000 0.283 215 S C -1.076 173.411 174.600 -0.189 0.000 1.159 215 S CA -0.645 57.448 58.200 -0.178 0.000 1.001 215 S CB 0.306 63.425 63.200 -0.134 0.000 1.032 215 S HN 0.731 nan 8.310 nan 0.000 0.487 216 K N 2.364 122.619 120.400 -0.242 0.000 2.412 216 K HA 0.782 5.105 4.320 0.006 0.000 0.267 216 K C -0.418 175.976 176.600 -0.343 0.000 0.923 216 K CA -1.147 54.984 56.287 -0.258 0.000 0.747 216 K CB 0.569 32.920 32.500 -0.248 0.000 1.450 216 K HN 0.689 nan 8.250 nan 0.000 0.346 217 G N -0.275 108.298 108.800 -0.378 0.000 2.690 217 G HA2 0.577 4.541 3.960 0.006 0.000 0.291 217 G HA3 0.577 4.541 3.960 0.006 0.000 0.291 217 G C -1.968 172.641 174.900 -0.485 0.000 1.403 217 G CA -0.607 44.207 45.100 -0.477 0.000 0.864 217 G HN 0.276 nan 8.290 nan 0.000 0.480 218 Y N -0.307 119.661 120.300 -0.552 0.000 2.320 218 Y HA 0.702 5.256 4.550 0.006 0.000 0.324 218 Y C 0.921 176.429 175.900 -0.653 0.000 1.190 218 Y CA -0.876 56.833 58.100 -0.652 0.000 1.215 218 Y CB 2.008 39.901 38.460 -0.944 0.000 1.221 218 Y HN 0.722 nan 8.280 nan 0.000 0.486 219 G N 0.603 109.393 108.800 -0.017 0.000 2.619 219 G HA2 0.541 4.504 3.960 0.006 0.000 0.296 219 G HA3 0.541 4.504 3.960 0.006 0.000 0.296 219 G C -1.753 173.527 174.900 0.633 0.000 1.334 219 G CA -0.860 44.435 45.100 0.325 0.000 0.934 219 G HN 0.426 nan 8.290 nan 0.000 0.476 220 V N 0.704 120.931 119.914 0.521 0.000 2.530 220 V HA 0.547 4.670 4.120 0.006 0.000 0.282 220 V C 0.772 176.947 176.094 0.135 0.000 1.048 220 V CA -0.087 62.380 62.300 0.277 0.000 0.997 220 V CB 0.866 32.768 31.823 0.131 0.000 0.987 220 V HN 1.033 nan 8.190 nan 0.000 0.477 221 A N 4.284 127.084 122.820 -0.033 0.000 2.337 221 A HA 0.910 5.234 4.320 0.006 0.000 0.329 221 A C 0.108 177.559 177.584 -0.221 0.000 1.146 221 A CA -0.401 51.459 52.037 -0.294 0.000 0.800 221 A CB 1.426 20.077 19.000 -0.581 0.000 1.220 221 A HN 0.910 nan 8.150 nan 0.000 0.472 222 T N -0.140 114.270 114.554 -0.241 0.000 2.906 222 T HA 0.763 5.116 4.350 0.006 0.000 0.295 222 T C -3.187 171.388 174.700 -0.209 0.000 1.061 222 T CA -2.119 59.873 62.100 -0.179 0.000 1.000 222 T CB 1.612 70.408 68.868 -0.120 0.000 1.103 222 T HN 0.322 nan 8.240 nan 0.000 0.486 223 P HA 0.234 nan 4.420 nan 0.000 0.272 223 P C -0.314 176.896 177.300 -0.150 0.000 1.223 223 P CA -0.610 62.380 63.100 -0.182 0.000 0.784 223 P CB 0.394 32.009 31.700 -0.143 0.000 0.923 224 K N 1.454 121.761 120.400 -0.154 0.000 2.485 224 K HA 0.169 4.493 4.320 0.006 0.000 0.277 224 K C 1.580 178.130 176.600 -0.083 0.000 0.990 224 K CA 1.239 57.458 56.287 -0.114 0.000 0.994 224 K CB -0.835 31.600 32.500 -0.108 0.000 0.906 224 K HN 0.884 nan 8.250 nan 0.000 0.488 225 G N 1.167 109.928 108.800 -0.065 0.000 2.179 225 G HA2 -0.302 3.662 3.960 0.006 0.000 0.260 225 G HA3 -0.302 3.662 3.960 0.006 0.000 0.260 225 G C 0.317 175.190 174.900 -0.045 0.000 0.977 225 G CA 0.634 45.705 45.100 -0.048 0.000 0.641 225 G HN 0.652 nan 8.290 nan 0.000 0.533 226 S N 0.512 116.179 115.700 -0.055 0.000 2.549 226 S HA 0.450 4.924 4.470 0.006 0.000 0.283 226 S C 1.903 176.481 174.600 -0.037 0.000 1.320 226 S CA 0.912 59.082 58.200 -0.049 0.000 1.058 226 S CB 0.841 64.003 63.200 -0.063 0.000 0.882 226 S HN 1.497 nan 8.310 nan 0.000 0.498 227 S N 4.847 120.530 115.700 -0.028 0.000 2.515 227 S HA 0.032 4.505 4.470 0.006 0.000 0.231 227 S C 1.355 175.943 174.600 -0.020 0.000 0.987 227 S CA 0.405 58.592 58.200 -0.021 0.000 0.936 227 S CB -0.452 62.739 63.200 -0.014 0.000 0.766 227 S HN 0.752 nan 8.310 nan 0.000 0.528 228 L N 0.506 121.713 121.223 -0.027 0.000 2.558 228 L HA 0.266 4.610 4.340 0.006 0.000 0.225 228 L C 2.736 179.588 176.870 -0.030 0.000 1.128 228 L CA 0.056 54.879 54.840 -0.027 0.000 0.868 228 L CB -0.349 41.690 42.059 -0.033 0.000 1.006 228 L HN 0.311 nan 8.230 nan 0.000 0.454 229 R N 0.373 120.853 120.500 -0.033 0.000 2.082 229 R HA -0.175 4.169 4.340 0.006 0.000 0.234 229 R C 2.081 178.370 176.300 -0.019 0.000 1.136 229 R CA 2.308 58.389 56.100 -0.032 0.000 0.935 229 R CB -0.276 30.002 30.300 -0.036 0.000 0.842 229 R HN 0.174 nan 8.270 nan 0.000 0.430 230 T N 0.992 115.536 114.554 -0.016 0.000 2.737 230 T HA -0.020 4.334 4.350 0.006 0.000 0.265 230 T C -1.203 173.489 174.700 -0.012 0.000 1.038 230 T CA 1.320 63.413 62.100 -0.012 0.000 1.144 230 T CB -0.810 68.052 68.868 -0.010 0.000 0.866 230 T HN 0.310 nan 8.240 nan 0.000 0.434 231 P HA -0.048 nan 4.420 nan 0.000 0.216 231 P C 1.672 178.960 177.300 -0.019 0.000 1.153 231 P CA 0.643 63.737 63.100 -0.011 0.000 0.858 231 P CB -0.223 31.473 31.700 -0.005 0.000 0.789 232 V N -0.114 119.788 119.914 -0.020 0.000 2.343 232 V HA -0.260 3.864 4.120 0.006 0.000 0.247 232 V C 2.381 178.469 176.094 -0.011 0.000 1.051 232 V CA 2.300 64.587 62.300 -0.022 0.000 1.036 232 V CB -1.353 30.456 31.823 -0.024 0.000 0.654 232 V HN 0.161 nan 8.190 nan 0.000 0.451 233 N N 0.138 118.837 118.700 -0.002 0.000 2.084 233 N HA -0.130 4.614 4.740 0.006 0.000 0.190 233 N C 1.661 177.165 175.510 -0.009 0.000 1.030 233 N CA 1.601 54.657 53.050 0.010 0.000 0.849 233 N CB -0.268 38.226 38.487 0.012 0.000 1.012 233 N HN 0.438 nan 8.380 nan 0.000 0.423 234 L N -0.376 120.832 121.223 -0.026 0.000 2.141 234 L HA -0.031 4.313 4.340 0.006 0.000 0.209 234 L C 2.400 179.211 176.870 -0.099 0.000 1.094 234 L CA 1.017 55.828 54.840 -0.048 0.000 0.763 234 L CB -0.596 41.438 42.059 -0.042 0.000 0.908 234 L HN 0.226 nan 8.230 nan 0.000 0.437 235 A N -0.104 122.650 122.820 -0.110 0.000 1.902 235 A HA -0.139 4.185 4.320 0.006 0.000 0.217 235 A C 2.346 179.837 177.584 -0.154 0.000 1.181 235 A CA 1.675 53.591 52.037 -0.202 0.000 0.623 235 A CB -0.775 18.160 19.000 -0.109 0.000 0.818 235 A HN 0.176 nan 8.150 nan 0.000 0.443 236 V N 0.177 120.059 119.914 -0.054 0.000 2.343 236 V HA -0.263 3.860 4.120 0.006 0.000 0.247 236 V C 2.555 178.653 176.094 0.005 0.000 1.051 236 V CA 1.985 64.291 62.300 0.010 0.000 1.036 236 V CB -0.766 31.108 31.823 0.084 0.000 0.654 236 V HN 0.568 nan 8.190 nan 0.000 0.451 237 L N -0.697 120.517 121.223 -0.016 0.000 2.093 237 L HA -0.163 4.181 4.340 0.006 0.000 0.208 237 L C 2.613 179.459 176.870 -0.040 0.000 1.085 237 L CA 1.520 56.351 54.840 -0.015 0.000 0.755 237 L CB -0.609 41.440 42.059 -0.017 0.000 0.904 237 L HN 0.289 nan 8.230 nan 0.000 0.435 238 K N 0.255 120.594 120.400 -0.103 0.000 2.026 238 K HA -0.157 4.167 4.320 0.006 0.000 0.208 238 K C 2.109 178.667 176.600 -0.071 0.000 1.048 238 K CA 1.253 57.460 56.287 -0.133 0.000 0.929 238 K CB -0.259 32.038 32.500 -0.338 0.000 0.713 238 K HN 0.254 nan 8.250 nan 0.000 0.439 239 L N 0.568 121.750 121.223 -0.069 0.000 2.093 239 L HA -0.181 4.163 4.340 0.006 0.000 0.208 239 L C 2.717 179.612 176.870 0.042 0.000 1.085 239 L CA 0.896 55.745 54.840 0.014 0.000 0.755 239 L CB -0.473 41.599 42.059 0.022 0.000 0.904 239 L HN 0.201 nan 8.230 nan 0.000 0.435 240 S N 0.079 115.804 115.700 0.041 0.000 2.353 240 S HA -0.233 4.241 4.470 0.006 0.000 0.222 240 S C 1.840 176.462 174.600 0.038 0.000 1.035 240 S CA 1.694 59.926 58.200 0.054 0.000 1.025 240 S CB -0.130 63.099 63.200 0.050 0.000 0.902 240 S HN 0.463 nan 8.310 nan 0.000 0.440 241 E N 0.317 120.530 120.200 0.021 0.000 2.274 241 E HA 0.058 4.412 4.350 0.006 0.000 0.194 241 E C 1.844 178.459 176.600 0.025 0.000 0.996 241 E CA 0.727 57.138 56.400 0.018 0.000 0.840 241 E CB -0.141 29.564 29.700 0.008 0.000 0.772 241 E HN 0.609 nan 8.360 nan 0.000 0.491 242 A N 0.089 122.929 122.820 0.033 0.000 2.275 242 A HA 0.304 4.628 4.320 0.006 0.000 0.212 242 A C 1.703 179.314 177.584 0.046 0.000 1.201 242 A CA 0.667 52.730 52.037 0.043 0.000 0.843 242 A CB -0.115 18.921 19.000 0.060 0.000 0.873 242 A HN 0.296 nan 8.150 nan 0.000 0.492 243 G N -1.537 107.292 108.800 0.048 0.000 2.159 243 G HA2 -0.293 3.671 3.960 0.006 0.000 0.256 243 G HA3 -0.293 3.671 3.960 0.006 0.000 0.256 243 G C 0.958 175.898 174.900 0.067 0.000 0.977 243 G CA 0.572 45.705 45.100 0.054 0.000 0.652 243 G HN 0.645 nan 8.290 nan 0.000 0.531 244 V N 0.815 120.770 119.914 0.068 0.000 2.427 244 V HA -0.089 4.034 4.120 0.006 0.000 0.248 244 V C 2.911 179.059 176.094 0.091 0.000 1.051 244 V CA 2.158 64.499 62.300 0.069 0.000 1.048 244 V CB -0.475 31.385 31.823 0.061 0.000 0.666 244 V HN 0.499 nan 8.190 nan 0.000 0.456 245 L N -0.186 121.107 121.223 0.116 0.000 2.046 245 L HA -0.185 4.159 4.340 0.006 0.000 0.208 245 L C 2.368 179.381 176.870 0.239 0.000 1.077 245 L CA 1.580 56.541 54.840 0.201 0.000 0.747 245 L CB -0.799 41.401 42.059 0.235 0.000 0.896 245 L HN 0.320 nan 8.230 nan 0.000 0.432 246 D N 0.098 120.592 120.400 0.157 0.000 2.117 246 D HA -0.183 4.460 4.640 0.006 0.000 0.198 246 D C 2.125 178.518 176.300 0.156 0.000 0.982 246 D CA 1.096 55.177 54.000 0.135 0.000 0.828 246 D CB -0.017 40.834 40.800 0.085 0.000 0.967 246 D HN 0.217 nan 8.370 nan 0.000 0.464 247 K N 0.467 120.947 120.400 0.133 0.000 2.057 247 K HA -0.078 4.245 4.320 0.006 0.000 0.207 247 K C 2.215 178.915 176.600 0.167 0.000 1.049 247 K CA 0.717 57.075 56.287 0.119 0.000 0.931 247 K CB -0.099 32.447 32.500 0.077 0.000 0.714 247 K HN 0.094 nan 8.250 nan 0.000 0.440 248 L N 0.689 122.041 121.223 0.214 0.000 2.083 248 L HA -0.174 4.169 4.340 0.006 0.000 0.209 248 L C 2.556 179.818 176.870 0.654 0.000 1.083 248 L CA 1.130 56.172 54.840 0.335 0.000 0.752 248 L CB -0.428 41.676 42.059 0.075 0.000 0.899 248 L HN 0.160 nan 8.230 nan 0.000 0.433 249 K N 0.761 121.527 120.400 0.609 0.000 2.002 249 K HA -0.167 4.156 4.320 0.006 0.000 0.209 249 K C 1.884 178.770 176.600 0.477 0.000 1.048 249 K CA 1.590 58.172 56.287 0.493 0.000 0.930 249 K CB -0.153 32.426 32.500 0.131 0.000 0.714 249 K HN 0.168 nan 8.250 nan 0.000 0.438 250 N N 0.872 119.760 118.700 0.312 0.000 2.104 250 N HA -0.186 4.558 4.740 0.006 0.000 0.190 250 N C 1.514 177.207 175.510 0.304 0.000 1.024 250 N CA 1.312 54.531 53.050 0.281 0.000 0.853 250 N CB -0.257 38.346 38.487 0.193 0.000 1.008 250 N HN 0.352 nan 8.380 nan 0.000 0.424 251 K N -0.046 120.472 120.400 0.197 0.000 2.009 251 K HA -0.148 4.176 4.320 0.006 0.000 0.210 251 K C 1.519 178.074 176.600 -0.074 0.000 1.049 251 K CA 1.464 57.715 56.287 -0.061 0.000 0.929 251 K CB -0.219 32.111 32.500 -0.284 0.000 0.714 251 K HN 0.198 nan 8.250 nan 0.000 0.440 252 W N -1.042 120.457 121.300 0.332 0.000 2.863 252 W HA 0.070 4.734 4.660 0.006 0.000 0.258 252 W C 1.312 177.899 176.519 0.112 0.000 1.298 252 W CA -0.550 56.898 57.345 0.172 0.000 1.451 252 W CB 0.191 29.676 29.460 0.043 0.000 1.107 252 W HN 0.190 nan 8.180 nan 0.000 0.641 253 W N -0.940 120.574 121.300 0.356 0.000 3.132 253 W HA 0.173 4.837 4.660 0.006 0.000 0.364 253 W C -0.013 176.646 176.519 0.232 0.000 1.129 253 W CA -0.804 56.730 57.345 0.314 0.000 1.815 253 W CB -0.691 28.900 29.460 0.217 0.000 1.099 253 W HN -0.293 nan 8.180 nan 0.000 0.605 254 Y N 3.110 123.566 120.300 0.260 0.000 2.810 254 Y HA -0.130 4.424 4.550 0.006 0.000 0.332 254 Y C 0.790 176.749 175.900 0.097 0.000 1.243 254 Y CA 1.031 59.214 58.100 0.138 0.000 1.537 254 Y CB 0.255 38.749 38.460 0.057 0.000 1.265 254 Y HN -0.153 nan 8.280 nan 0.000 0.572 258 E N -0.336 119.861 120.200 -0.006 0.000 2.233 258 E HA -0.145 4.209 4.350 0.006 0.000 0.199 258 E C 1.023 177.618 176.600 -0.009 0.000 1.004 258 E CA 1.140 57.536 56.400 -0.006 0.000 0.819 258 E CB 0.088 29.779 29.700 -0.016 0.000 0.738 258 E HN 0.527 nan 8.360 nan 0.000 0.478 259 c N 0.000 118.591 118.600 -0.015 0.000 2.653 259 c HA 0.000 4.574 4.570 0.006 0.000 0.325 259 c CA 0.000 56.322 56.329 -0.011 0.000 1.963 259 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 259 c HN 0.000 nan 8.230 nan 0.000 0.568