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 3ga7_1_A DATA FIRST_RESID 4 DATA SEQUENCE ENKIPVLTRL SDEXTAVVNF QQXXXXXXXX XXDIETQRQY YLLERRFWNA DATA SEQUENCE DAPSXTTRTC AVPTPYGDVT TRLYSPQPTS QATLYYLHGG GFILGNLDTH DATA SEQUENCE DRIXRLLARY TGCTVIGIDY SLSPQARYPQ AIEETVAVCS YFSQHADEYS DATA SEQUENCE LNVEKIGFAG DXAGAXLALA SALWLRDKHI RCGNVIAILL WYGLYGLQDS DATA SEQUENCE VSRRLFGGAW DGLTREDLDX YEKAYLRNDE DRESPWYCLF NNDLTRDVPP DATA SEQUENCE CFIASAEFDP LIDDSRLLHQ TLQAHQQPCE YKXYPGTLHA FLHYSRXXTI DATA SEQUENCE ADDALQDGAR FFXARXKT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.625 176.600 0.042 0.000 1.382 4 E CA 0.000 56.422 56.400 0.037 0.000 0.976 4 E CB 0.000 29.730 29.700 0.049 0.000 0.812 5 N N 1.532 120.254 118.700 0.036 0.000 2.354 5 N HA -0.009 4.739 4.740 0.013 0.000 0.179 5 N C -0.315 175.226 175.510 0.052 0.000 1.021 5 N CA 0.707 53.777 53.050 0.034 0.000 0.887 5 N CB 0.043 38.541 38.487 0.019 0.000 0.974 5 N HN 0.421 nan 8.380 nan 0.000 0.437 6 K N 1.239 121.684 120.400 0.076 0.000 2.350 6 K HA 0.214 4.542 4.320 0.013 0.000 0.279 6 K C 0.447 177.142 176.600 0.158 0.000 1.027 6 K CA -0.080 56.284 56.287 0.128 0.000 0.969 6 K CB 1.044 33.648 32.500 0.173 0.000 0.954 6 K HN 0.176 nan 8.250 nan 0.000 0.474 7 I N -0.436 120.231 120.570 0.163 0.000 2.750 7 I HA 0.518 4.696 4.170 0.013 0.000 0.308 7 I C -2.431 173.746 176.117 0.099 0.000 1.016 7 I CA -3.020 58.349 61.300 0.115 0.000 1.098 7 I CB 1.361 39.394 38.000 0.056 0.000 1.279 7 I HN 0.324 nan 8.210 nan 0.000 0.454 8 P HA 0.050 nan 4.420 nan 0.000 0.269 8 P C 0.620 177.668 177.300 -0.421 0.000 1.209 8 P CA -0.391 62.478 63.100 -0.385 0.000 0.776 8 P CB 0.903 32.401 31.700 -0.337 0.000 0.876 9 V N 0.068 119.553 119.914 -0.714 0.000 3.621 9 V HA 0.033 4.161 4.120 0.013 0.000 0.285 9 V C 1.691 177.380 176.094 -0.676 0.000 1.346 9 V CA 0.187 62.075 62.300 -0.687 0.000 1.104 9 V CB -0.912 30.463 31.823 -0.747 0.000 0.913 9 V HN 0.306 nan 8.190 nan 0.000 0.432 10 L N 2.979 123.840 121.223 -0.602 0.000 1.997 10 L HA -0.196 4.152 4.340 0.013 0.000 0.216 10 L C 2.788 179.475 176.870 -0.306 0.000 1.074 10 L CA 3.266 57.855 54.840 -0.419 0.000 0.763 10 L CB -1.135 40.724 42.059 -0.334 0.000 0.890 10 L HN 0.696 nan 8.230 nan 0.000 0.434 11 T N -3.391 111.004 114.554 -0.264 0.000 2.977 11 T HA -0.175 4.183 4.350 0.013 0.000 0.271 11 T C 1.800 176.386 174.700 -0.189 0.000 1.105 11 T CA 1.300 63.288 62.100 -0.186 0.000 1.116 11 T CB -0.494 68.291 68.868 -0.139 0.000 0.878 11 T HN 0.465 nan 8.240 nan 0.000 0.509 12 R N 0.071 120.389 120.500 -0.303 0.000 2.362 12 R HA 0.409 4.757 4.340 0.013 0.000 0.227 12 R C 0.246 176.413 176.300 -0.221 0.000 0.905 12 R CA -0.222 55.709 56.100 -0.281 0.000 1.067 12 R CB 0.071 30.093 30.300 -0.464 0.000 1.078 12 R HN 0.384 nan 8.270 nan 0.000 0.516 13 L N 1.539 122.612 121.223 -0.249 0.000 2.436 13 L HA 0.135 4.483 4.340 0.013 0.000 0.265 13 L C 0.965 177.805 176.870 -0.050 0.000 1.168 13 L CA -0.348 54.421 54.840 -0.117 0.000 0.815 13 L CB 0.887 42.854 42.059 -0.154 0.000 1.109 13 L HN 0.130 nan 8.230 nan 0.000 0.462 14 S N -0.266 115.425 115.700 -0.015 0.000 2.600 14 S HA 0.036 4.514 4.470 0.013 0.000 0.265 14 S C 0.580 175.167 174.600 -0.022 0.000 1.325 14 S CA -0.678 57.515 58.200 -0.012 0.000 1.002 14 S CB 0.976 64.170 63.200 -0.009 0.000 0.921 14 S HN 0.587 nan 8.310 nan 0.000 0.554 15 D N 0.851 121.243 120.400 -0.013 0.000 2.123 15 D HA -0.039 4.609 4.640 0.013 0.000 0.196 15 D C 0.875 177.173 176.300 -0.005 0.000 0.992 15 D CA 1.335 55.328 54.000 -0.010 0.000 0.833 15 D CB -0.321 40.478 40.800 -0.001 0.000 0.954 15 D HN 0.725 nan 8.370 nan 0.000 0.455 19 A N 1.299 124.119 122.820 -0.001 0.000 1.933 19 A HA 0.041 4.369 4.320 0.013 0.000 0.218 19 A C 2.252 179.873 177.584 0.062 0.000 1.175 19 A CA 1.957 54.015 52.037 0.035 0.000 0.628 19 A CB -0.871 18.157 19.000 0.045 0.000 0.814 19 A HN 0.357 nan 8.150 nan 0.000 0.444 20 V N -0.526 119.385 119.914 -0.005 0.000 2.358 20 V HA -0.198 3.930 4.120 0.013 0.000 0.246 20 V C 2.558 178.652 176.094 -0.001 0.000 1.047 20 V CA 1.820 64.083 62.300 -0.062 0.000 1.035 20 V CB -0.626 30.924 31.823 -0.454 0.000 0.658 20 V HN 0.366 nan 8.190 nan 0.000 0.452 21 V N 0.824 120.721 119.914 -0.028 0.000 2.392 21 V HA -0.247 3.881 4.120 0.013 0.000 0.249 21 V C 2.304 178.431 176.094 0.055 0.000 1.059 21 V CA 2.094 64.404 62.300 0.017 0.000 1.051 21 V CB -0.831 30.987 31.823 -0.008 0.000 0.658 21 V HN 0.580 nan 8.190 nan 0.000 0.455 22 N N -0.451 118.282 118.700 0.054 0.000 2.244 22 N HA -0.127 4.621 4.740 0.013 0.000 0.183 22 N C 1.630 177.180 175.510 0.068 0.000 1.016 22 N CA 1.312 54.390 53.050 0.046 0.000 0.866 22 N CB -0.432 38.076 38.487 0.034 0.000 0.980 22 N HN 0.569 nan 8.380 nan 0.000 0.430 23 F N 0.635 120.570 119.950 -0.024 0.000 2.146 23 F HA -0.046 4.489 4.527 0.013 0.000 0.298 23 F C 0.786 176.561 175.800 -0.042 0.000 1.096 23 F CA 0.988 58.957 58.000 -0.051 0.000 1.275 23 F CB 0.374 39.356 39.000 -0.029 0.000 1.008 23 F HN -0.035 nan 8.300 nan 0.000 0.480 24 Q N 0.816 120.745 119.800 0.215 0.000 2.364 24 Q HA 0.223 4.571 4.340 0.013 0.000 0.257 24 Q C -1.451 174.636 176.000 0.144 0.000 0.956 24 Q CA -0.566 55.307 55.803 0.118 0.000 0.924 24 Q CB 1.451 30.324 28.738 0.225 0.000 1.413 24 Q HN 0.449 nan 8.270 nan 0.000 0.418 37 I N 0.945 121.556 120.570 0.068 0.000 2.252 37 I HA -0.171 4.007 4.170 0.013 0.000 0.245 37 I C 1.918 178.086 176.117 0.084 0.000 1.102 37 I CA 1.847 63.194 61.300 0.080 0.000 1.385 37 I CB -0.412 37.632 38.000 0.074 0.000 1.064 37 I HN 0.434 nan 8.210 nan 0.000 0.414 38 E N -0.151 120.089 120.200 0.067 0.000 2.118 38 E HA -0.176 4.182 4.350 0.013 0.000 0.195 38 E C 2.173 178.807 176.600 0.058 0.000 0.992 38 E CA 1.945 58.378 56.400 0.056 0.000 0.804 38 E CB -0.644 29.078 29.700 0.038 0.000 0.741 38 E HN 0.467 nan 8.360 nan 0.000 0.458 39 T N 0.352 114.948 114.554 0.070 0.000 2.812 39 T HA -0.178 4.180 4.350 0.013 0.000 0.264 39 T C 1.858 176.664 174.700 0.176 0.000 1.042 39 T CA 1.296 63.441 62.100 0.075 0.000 1.140 39 T CB -0.194 68.744 68.868 0.117 0.000 0.870 39 T HN 0.196 nan 8.240 nan 0.000 0.445 40 Q N 0.773 120.701 119.800 0.213 0.000 2.096 40 Q HA -0.128 4.220 4.340 0.013 0.000 0.204 40 Q C 2.435 178.585 176.000 0.250 0.000 0.982 40 Q CA 1.323 57.284 55.803 0.263 0.000 0.850 40 Q CB -0.008 28.835 28.738 0.175 0.000 0.901 40 Q HN 0.433 nan 8.270 nan 0.000 0.422 41 R N -0.228 120.375 120.500 0.173 0.000 2.081 41 R HA -0.157 4.191 4.340 0.013 0.000 0.235 41 R C 2.428 178.832 176.300 0.174 0.000 1.131 41 R CA 1.801 58.003 56.100 0.170 0.000 0.960 41 R CB -0.118 30.250 30.300 0.113 0.000 0.856 41 R HN 0.425 nan 8.270 nan 0.000 0.436 42 Q N -0.727 119.126 119.800 0.089 0.000 2.084 42 Q HA -0.186 4.162 4.340 0.013 0.000 0.202 42 Q C 1.679 177.680 176.000 0.002 0.000 0.978 42 Q CA 1.528 57.327 55.803 -0.007 0.000 0.844 42 Q CB -0.124 28.538 28.738 -0.128 0.000 0.898 42 Q HN 0.398 nan 8.270 nan 0.000 0.426 43 Y N -1.039 119.328 120.300 0.112 0.000 2.242 43 Y HA -0.247 4.311 4.550 0.013 0.000 0.291 43 Y C 2.080 178.071 175.900 0.152 0.000 1.137 43 Y CA 1.131 59.298 58.100 0.113 0.000 1.181 43 Y CB -0.412 38.114 38.460 0.111 0.000 0.989 43 Y HN 0.192 nan 8.280 nan 0.000 0.527 44 Y N 0.127 120.556 120.300 0.215 0.000 2.200 44 Y HA -0.220 4.337 4.550 0.013 0.000 0.290 44 Y C 2.051 178.018 175.900 0.111 0.000 1.137 44 Y CA 1.338 59.528 58.100 0.151 0.000 1.163 44 Y CB -0.546 37.991 38.460 0.128 0.000 0.988 44 Y HN 0.015 nan 8.280 nan 0.000 0.518 45 L N -0.364 120.932 121.223 0.122 0.000 2.079 45 L HA -0.256 4.092 4.340 0.013 0.000 0.210 45 L C 2.536 179.402 176.870 -0.007 0.000 1.081 45 L CA 1.601 56.451 54.840 0.017 0.000 0.752 45 L CB -0.760 41.327 42.059 0.045 0.000 0.896 45 L HN 0.362 nan 8.230 nan 0.000 0.433 46 L N -0.360 120.889 121.223 0.043 0.000 2.027 46 L HA -0.192 4.156 4.340 0.013 0.000 0.206 46 L C 2.767 179.685 176.870 0.079 0.000 1.074 46 L CA 1.402 56.279 54.840 0.062 0.000 0.745 46 L CB -0.313 41.805 42.059 0.098 0.000 0.898 46 L HN 0.243 nan 8.230 nan 0.000 0.433 47 E N 0.212 120.467 120.200 0.092 0.000 2.153 47 E HA -0.214 4.144 4.350 0.013 0.000 0.194 47 E C 2.173 178.874 176.600 0.168 0.000 0.988 47 E CA 0.993 57.479 56.400 0.143 0.000 0.811 47 E CB 0.081 29.867 29.700 0.144 0.000 0.746 47 E HN 0.430 nan 8.360 nan 0.000 0.466 48 R N 0.032 120.500 120.500 -0.052 0.000 2.161 48 R HA 0.024 4.372 4.340 0.013 0.000 0.213 48 R C 2.399 178.737 176.300 0.064 0.000 1.055 48 R CA 0.496 56.561 56.100 -0.058 0.000 0.996 48 R CB -0.560 29.497 30.300 -0.405 0.000 0.901 48 R HN 0.152 nan 8.270 nan 0.000 0.456 49 R N 0.147 120.663 120.500 0.026 0.000 2.091 49 R HA -0.150 4.198 4.340 0.013 0.000 0.238 49 R C 2.071 178.367 176.300 -0.007 0.000 1.136 49 R CA 1.476 57.583 56.100 0.011 0.000 0.959 49 R CB -0.403 29.903 30.300 0.010 0.000 0.856 49 R HN 0.133 nan 8.270 nan 0.000 0.437 50 F N -0.249 119.592 119.950 -0.181 0.000 2.126 50 F HA -0.223 4.311 4.527 0.013 0.000 0.299 50 F C 1.243 176.810 175.800 -0.388 0.000 1.096 50 F CA 1.755 59.547 58.000 -0.347 0.000 1.255 50 F CB -0.327 38.351 39.000 -0.536 0.000 0.997 50 F HN 0.085 nan 8.300 nan 0.000 0.479 51 W N 0.480 121.794 121.300 0.024 0.000 2.595 51 W HA -0.045 4.624 4.660 0.015 0.000 0.257 51 W C 1.838 178.261 176.519 -0.159 0.000 1.267 51 W CA 0.534 57.837 57.345 -0.069 0.000 1.300 51 W CB -0.458 29.035 29.460 0.055 0.000 1.120 51 W HN -0.033 nan 8.180 nan 0.000 0.618 52 N N 0.257 118.970 118.700 0.022 0.000 2.336 52 N HA 0.138 4.886 4.740 0.013 0.000 0.189 52 N C 0.573 176.018 175.510 -0.107 0.000 1.113 52 N CA 0.196 53.223 53.050 -0.038 0.000 0.858 52 N CB 0.070 38.544 38.487 -0.023 0.000 0.970 52 N HN -0.065 nan 8.380 nan 0.000 0.471 53 A N 0.935 123.640 122.820 -0.192 0.000 2.406 53 A HA 0.143 4.471 4.320 0.013 0.000 0.243 53 A C 0.313 177.790 177.584 -0.179 0.000 1.082 53 A CA 0.025 51.940 52.037 -0.205 0.000 0.786 53 A CB 0.159 18.973 19.000 -0.310 0.000 1.029 53 A HN 0.329 nan 8.150 nan 0.000 0.495 54 D N -1.735 118.581 120.400 -0.139 0.000 2.772 54 D HA -0.151 4.497 4.640 0.013 0.000 0.233 54 D C 0.303 176.540 176.300 -0.104 0.000 1.143 54 D CA 1.486 55.417 54.000 -0.114 0.000 0.700 54 D CB -1.857 38.869 40.800 -0.124 0.000 1.076 54 D HN 1.033 nan 8.370 nan 0.000 0.430 55 A N -0.053 122.707 122.820 -0.101 0.000 2.351 55 A HA 0.546 4.874 4.320 0.013 0.000 0.257 55 A C -2.056 175.466 177.584 -0.103 0.000 1.087 55 A CA -1.093 50.876 52.037 -0.112 0.000 0.798 55 A CB 0.421 19.353 19.000 -0.113 0.000 1.033 55 A HN -0.103 nan 8.150 nan 0.000 0.488 56 P HA 0.032 nan 4.420 nan 0.000 0.261 56 P C 0.239 177.491 177.300 -0.080 0.000 1.183 56 P CA 0.471 63.498 63.100 -0.121 0.000 0.761 56 P CB 0.452 32.041 31.700 -0.185 0.000 0.785 60 T N 2.778 117.278 114.554 -0.090 0.000 2.950 60 T HA 0.878 5.236 4.350 0.013 0.000 0.288 60 T C -0.463 174.154 174.700 -0.139 0.000 1.035 60 T CA -0.981 60.998 62.100 -0.201 0.000 1.028 60 T CB 1.220 69.899 68.868 -0.316 0.000 1.109 60 T HN 0.767 nan 8.240 nan 0.000 0.514 61 R N 0.307 120.708 120.500 -0.165 0.000 2.668 61 R HA 0.586 4.934 4.340 0.013 0.000 0.272 61 R C -1.506 174.748 176.300 -0.077 0.000 1.019 61 R CA -0.860 55.198 56.100 -0.069 0.000 0.894 61 R CB 2.096 32.399 30.300 0.005 0.000 1.228 61 R HN 0.493 nan 8.270 nan 0.000 0.460 62 T N 1.441 115.983 114.554 -0.021 0.000 2.847 62 T HA 0.401 4.759 4.350 0.013 0.000 0.291 62 T C -0.864 173.866 174.700 0.050 0.000 0.998 62 T CA -0.372 61.724 62.100 -0.008 0.000 0.967 62 T CB 0.564 69.416 68.868 -0.027 0.000 0.954 62 T HN 0.549 nan 8.240 nan 0.000 0.441 63 C N 2.959 122.307 119.300 0.080 0.000 2.396 63 C HA 0.851 5.319 4.460 0.013 0.000 0.321 63 C C 0.836 175.850 174.990 0.040 0.000 1.233 63 C CA -1.234 57.856 59.018 0.120 0.000 1.440 63 C CB 0.282 28.169 27.740 0.246 0.000 2.110 63 C HN 1.035 nan 8.230 nan 0.000 0.473 64 A N 2.934 125.750 122.820 -0.007 0.000 2.366 64 A HA 0.671 4.999 4.320 0.013 0.000 0.272 64 A C -0.367 177.085 177.584 -0.220 0.000 1.135 64 A CA -0.076 51.917 52.037 -0.074 0.000 0.804 64 A CB 0.308 19.275 19.000 -0.054 0.000 1.064 64 A HN 0.801 nan 8.150 nan 0.000 0.499 65 V N 5.075 124.807 119.914 -0.302 0.000 2.540 65 V HA 0.387 4.515 4.120 0.013 0.000 0.302 65 V C -2.434 173.418 176.094 -0.403 0.000 1.035 65 V CA -1.696 60.233 62.300 -0.618 0.000 0.873 65 V CB 1.922 33.344 31.823 -0.668 0.000 0.992 65 V HN 0.779 nan 8.190 nan 0.000 0.428 66 P HA 0.369 nan 4.420 nan 0.000 0.275 66 P C -0.358 176.862 177.300 -0.133 0.000 1.227 66 P CA 0.109 63.092 63.100 -0.194 0.000 0.781 66 P CB 0.796 32.417 31.700 -0.132 0.000 0.906 67 T N -0.986 113.532 114.554 -0.059 0.000 2.812 67 T HA 0.505 4.863 4.350 0.013 0.000 0.294 67 T C -2.411 172.287 174.700 -0.005 0.000 1.159 67 T CA -2.248 59.847 62.100 -0.008 0.000 1.008 67 T CB 1.223 70.116 68.868 0.042 0.000 1.289 67 T HN -0.026 nan 8.240 nan 0.000 0.514 68 P HA 0.092 nan 4.420 nan 0.000 0.228 68 P C 0.075 177.167 177.300 -0.346 0.000 1.151 68 P CA 0.870 63.855 63.100 -0.191 0.000 0.770 68 P CB -0.240 31.292 31.700 -0.279 0.000 0.786 69 Y N -1.403 118.866 120.300 -0.052 0.000 2.584 69 Y HA 0.484 5.043 4.550 0.014 0.000 0.254 69 Y C 1.408 177.287 175.900 -0.036 0.000 1.177 69 Y CA 0.145 58.218 58.100 -0.044 0.000 1.216 69 Y CB 0.331 38.761 38.460 -0.050 0.000 1.172 69 Y HN -0.079 nan 8.280 nan 0.000 0.529 70 G N 0.062 108.900 108.800 0.064 0.000 2.541 70 G HA2 -0.172 3.796 3.960 0.013 0.000 0.686 70 G HA3 -0.172 3.796 3.960 0.013 0.000 0.686 70 G C -1.510 173.397 174.900 0.012 0.000 1.286 70 G CA -1.257 43.859 45.100 0.027 0.000 0.894 70 G HN -0.020 nan 8.290 nan 0.000 0.575 71 D N -0.706 119.685 120.400 -0.015 0.000 2.399 71 D HA 0.434 5.082 4.640 0.013 0.000 0.241 71 D C 0.601 176.887 176.300 -0.024 0.000 1.133 71 D CA 0.323 54.297 54.000 -0.044 0.000 0.890 71 D CB 1.537 42.306 40.800 -0.051 0.000 1.201 71 D HN 0.512 nan 8.370 nan 0.000 0.432 72 V N 1.873 121.762 119.914 -0.043 0.000 2.555 72 V HA 0.305 4.433 4.120 0.013 0.000 0.302 72 V C 0.414 176.501 176.094 -0.011 0.000 1.038 72 V CA -0.784 61.511 62.300 -0.008 0.000 0.887 72 V CB 2.095 33.925 31.823 0.012 0.000 0.991 72 V HN 0.486 nan 8.190 nan 0.000 0.434 73 T N 3.654 118.218 114.554 0.017 0.000 2.869 73 T HA 0.526 4.884 4.350 0.013 0.000 0.295 73 T C 0.252 174.992 174.700 0.066 0.000 0.987 73 T CA -0.206 61.909 62.100 0.026 0.000 1.109 73 T CB 0.931 69.813 68.868 0.023 0.000 0.932 73 T HN 0.987 nan 8.240 nan 0.000 0.518 74 T N 0.834 115.437 114.554 0.081 0.000 2.916 74 T HA 0.707 5.065 4.350 0.013 0.000 0.292 74 T C -0.758 173.983 174.700 0.069 0.000 1.055 74 T CA -1.190 60.989 62.100 0.131 0.000 1.009 74 T CB 1.991 71.010 68.868 0.251 0.000 1.118 74 T HN 0.555 nan 8.240 nan 0.000 0.497 75 R N 1.523 122.044 120.500 0.036 0.000 2.532 75 R HA 0.596 4.944 4.340 0.013 0.000 0.297 75 R C -1.748 174.443 176.300 -0.182 0.000 0.984 75 R CA -0.860 55.168 56.100 -0.119 0.000 0.884 75 R CB 0.981 31.158 30.300 -0.205 0.000 1.182 75 R HN 0.559 nan 8.270 nan 0.000 0.442 76 L N 5.249 126.330 121.223 -0.237 0.000 2.272 76 L HA 0.402 4.750 4.340 0.013 0.000 0.289 76 L C -1.045 175.673 176.870 -0.254 0.000 1.032 76 L CA -0.333 54.387 54.840 -0.200 0.000 0.810 76 L CB 0.978 42.934 42.059 -0.172 0.000 1.205 76 L HN 0.515 nan 8.230 nan 0.000 0.422 77 Y N 1.277 121.516 120.300 -0.101 0.000 2.335 77 Y HA 0.449 5.007 4.550 0.014 0.000 0.339 77 Y C 0.398 176.239 175.900 -0.098 0.000 0.987 77 Y CA -0.292 57.752 58.100 -0.095 0.000 1.140 77 Y CB 1.549 39.940 38.460 -0.115 0.000 1.173 77 Y HN 0.478 nan 8.280 nan 0.000 0.486 78 S N 6.120 121.849 115.700 0.047 0.000 2.532 78 S HA 0.194 4.672 4.470 0.013 0.000 0.318 78 S C -1.882 172.722 174.600 0.005 0.000 1.083 78 S CA -1.147 57.059 58.200 0.009 0.000 1.131 78 S CB 0.963 64.161 63.200 -0.004 0.000 0.973 78 S HN 0.547 nan 8.310 nan 0.000 0.468 79 P HA 0.015 nan 4.420 nan 0.000 0.231 79 P C -0.112 177.177 177.300 -0.018 0.000 1.168 79 P CA 0.603 63.688 63.100 -0.025 0.000 0.779 79 P CB 0.465 32.135 31.700 -0.051 0.000 0.844 80 Q N -1.433 118.362 119.800 -0.010 0.000 2.501 80 Q HA 0.306 4.654 4.340 0.013 0.000 0.288 80 Q C -2.227 173.772 176.000 -0.001 0.000 1.051 80 Q CA -1.861 53.940 55.803 -0.004 0.000 0.788 80 Q CB 1.445 30.184 28.738 0.001 0.000 1.469 80 Q HN -0.258 nan 8.270 nan 0.000 0.416 81 P HA -0.112 nan 4.420 nan 0.000 0.219 81 P C 0.248 177.551 177.300 0.005 0.000 1.150 81 P CA 1.297 64.399 63.100 0.002 0.000 0.814 81 P CB 0.145 31.846 31.700 0.002 0.000 0.787 82 T N -4.366 110.192 114.554 0.007 0.000 2.950 82 T HA 0.664 5.022 4.350 0.013 0.000 0.288 82 T C -0.437 174.269 174.700 0.010 0.000 1.035 82 T CA -0.775 61.331 62.100 0.010 0.000 1.028 82 T CB 1.885 70.760 68.868 0.011 0.000 1.109 82 T HN -0.143 nan 8.240 nan 0.000 0.514 83 S N -0.374 115.334 115.700 0.013 0.000 2.549 83 S HA 0.346 4.824 4.470 0.013 0.000 0.280 83 S C 0.365 174.980 174.600 0.026 0.000 1.109 83 S CA -0.669 57.541 58.200 0.017 0.000 0.905 83 S CB 2.031 65.234 63.200 0.004 0.000 1.081 83 S HN 0.818 nan 8.310 nan 0.000 0.477 84 Q N 1.173 120.996 119.800 0.040 0.000 2.354 84 Q HA 0.396 4.744 4.340 0.013 0.000 0.203 84 Q C 0.388 176.416 176.000 0.046 0.000 0.933 84 Q CA 0.521 56.347 55.803 0.037 0.000 0.901 84 Q CB 0.630 29.390 28.738 0.036 0.000 1.007 84 Q HN 0.712 nan 8.270 nan 0.000 0.495 85 A N -0.262 122.606 122.820 0.080 0.000 2.586 85 A HA 0.614 4.942 4.320 0.013 0.000 0.290 85 A C -1.203 176.435 177.584 0.091 0.000 1.086 85 A CA -0.608 51.497 52.037 0.114 0.000 0.665 85 A CB 1.660 20.773 19.000 0.188 0.000 1.279 85 A HN -0.058 nan 8.150 nan 0.000 0.423 86 T N 1.075 115.657 114.554 0.045 0.000 2.841 86 T HA 0.550 4.908 4.350 0.013 0.000 0.285 86 T C -1.298 173.244 174.700 -0.263 0.000 0.991 86 T CA -0.197 61.795 62.100 -0.181 0.000 0.966 86 T CB 1.093 69.771 68.868 -0.316 0.000 0.962 86 T HN 0.843 nan 8.240 nan 0.000 0.438 87 L N 4.447 125.447 121.223 -0.371 0.000 2.298 87 L HA 0.563 4.911 4.340 0.013 0.000 0.284 87 L C -1.536 175.114 176.870 -0.367 0.000 1.013 87 L CA -0.713 53.914 54.840 -0.356 0.000 0.824 87 L CB 0.308 42.069 42.059 -0.497 0.000 1.221 87 L HN 0.569 nan 8.230 nan 0.000 0.418 88 Y N 4.772 124.990 120.300 -0.137 0.000 2.313 88 Y HA 0.345 4.903 4.550 0.013 0.000 0.332 88 Y C -0.703 175.259 175.900 0.103 0.000 1.071 88 Y CA 0.183 58.263 58.100 -0.033 0.000 1.169 88 Y CB 0.911 39.295 38.460 -0.128 0.000 1.192 88 Y HN 0.537 nan 8.280 nan 0.000 0.487 89 Y N 4.106 124.529 120.300 0.206 0.000 2.341 89 Y HA 0.530 5.087 4.550 0.013 0.000 0.338 89 Y C -1.525 174.501 175.900 0.211 0.000 0.965 89 Y CA -1.108 57.096 58.100 0.174 0.000 1.108 89 Y CB 0.831 39.340 38.460 0.083 0.000 1.180 89 Y HN 0.388 nan 8.280 nan 0.000 0.458 90 L N 7.077 128.098 121.223 -0.335 0.000 2.298 90 L HA 0.248 4.596 4.340 0.013 0.000 0.284 90 L C -0.250 176.469 176.870 -0.252 0.000 1.013 90 L CA -0.738 54.032 54.840 -0.116 0.000 0.824 90 L CB 0.408 42.384 42.059 -0.138 0.000 1.221 90 L HN 0.829 nan 8.230 nan 0.000 0.418 91 H N 0.537 119.637 119.070 0.050 0.000 2.615 91 H HA 0.596 5.159 4.556 0.013 0.000 0.363 91 H C 0.568 175.798 175.328 -0.162 0.000 1.148 91 H CA -0.266 55.636 56.048 -0.244 0.000 1.401 91 H CB 0.745 30.107 29.762 -0.666 0.000 1.461 91 H HN 0.632 nan 8.280 nan 0.000 0.588 92 G N -0.799 107.992 108.800 -0.015 0.000 2.535 92 G HA2 0.439 4.407 3.960 0.013 0.000 0.282 92 G HA3 0.439 4.407 3.960 0.013 0.000 0.282 92 G C 0.512 175.542 174.900 0.217 0.000 1.350 92 G CA -0.861 44.279 45.100 0.066 0.000 1.039 92 G HN 1.526 nan 8.290 nan 0.000 0.509 93 G N -2.961 105.842 108.800 0.004 0.000 2.161 93 G HA2 0.385 4.353 3.960 0.013 0.000 0.140 93 G HA3 0.385 4.353 3.960 0.013 0.000 0.140 93 G C 1.078 175.774 174.900 -0.339 0.000 1.040 93 G CA 0.715 45.710 45.100 -0.175 0.000 0.735 93 G HN 2.370 nan 8.290 nan 0.000 0.496 94 G N -0.496 108.000 108.800 -0.507 0.000 2.203 94 G HA2 -0.119 3.849 3.960 0.013 0.000 0.263 94 G HA3 -0.119 3.849 3.960 0.013 0.000 0.263 94 G C 0.905 175.654 174.900 -0.252 0.000 1.012 94 G CA 0.745 45.401 45.100 -0.739 0.000 0.749 94 G HN 1.724 nan 8.290 nan 0.000 0.512 95 F N -2.721 117.149 119.950 -0.133 0.000 2.935 95 F HA -0.327 4.208 4.527 0.013 0.000 0.317 95 F C 1.949 177.819 175.800 0.117 0.000 0.699 95 F CA 2.073 60.070 58.000 -0.005 0.000 1.127 95 F CB -1.743 37.141 39.000 -0.193 0.000 1.491 95 F HN 0.708 nan 8.300 nan 0.000 0.337 96 I N -3.627 117.071 120.570 0.213 0.000 4.323 96 I HA 0.348 4.526 4.170 0.013 0.000 0.328 96 I C 0.554 176.736 176.117 0.109 0.000 1.310 96 I CA 0.033 61.451 61.300 0.197 0.000 1.186 96 I CB 0.408 38.556 38.000 0.246 0.000 1.130 96 I HN -0.044 nan 8.210 nan 0.000 0.411 97 L N 1.307 122.538 121.223 0.014 0.000 2.283 97 L HA 0.917 5.265 4.340 0.013 0.000 0.259 97 L C 0.207 177.073 176.870 -0.006 0.000 1.027 97 L CA -0.585 54.203 54.840 -0.088 0.000 0.828 97 L CB 1.582 43.362 42.059 -0.466 0.000 1.380 97 L HN 0.276 nan 8.230 nan 0.000 0.425 98 G N 1.322 110.160 108.800 0.063 0.000 2.663 98 G HA2 0.070 4.038 3.960 0.013 0.000 0.686 98 G HA3 0.070 4.038 3.960 0.013 0.000 0.686 98 G C -1.427 173.312 174.900 -0.268 0.000 1.288 98 G CA -0.159 44.998 45.100 0.095 0.000 0.836 98 G HN 1.200 nan 8.290 nan 0.000 0.584 99 N N -2.121 116.272 118.700 -0.512 0.000 3.449 99 N HA 0.405 5.153 4.740 0.013 0.000 0.312 99 N C 0.911 176.240 175.510 -0.302 0.000 1.557 99 N CA -0.267 52.538 53.050 -0.408 0.000 0.864 99 N CB -0.015 38.405 38.487 -0.111 0.000 1.799 99 N HN 0.702 nan 8.380 nan 0.000 0.554 100 L N -0.325 120.852 121.223 -0.076 0.000 2.313 100 L HA 0.096 4.444 4.340 0.013 0.000 0.214 100 L C 0.682 177.597 176.870 0.076 0.000 1.119 100 L CA 0.971 55.839 54.840 0.046 0.000 0.809 100 L CB -0.424 41.687 42.059 0.087 0.000 0.933 100 L HN 0.506 nan 8.230 nan 0.000 0.449 101 D N -0.440 119.984 120.400 0.040 0.000 2.194 101 D HA -0.118 4.530 4.640 0.013 0.000 0.204 101 D C 2.245 178.575 176.300 0.048 0.000 0.964 101 D CA 1.794 55.820 54.000 0.043 0.000 0.846 101 D CB -0.072 40.740 40.800 0.020 0.000 0.962 101 D HN 0.358 nan 8.370 nan 0.000 0.490 102 T N -1.956 112.645 114.554 0.079 0.000 3.007 102 T HA -0.129 4.229 4.350 0.013 0.000 0.270 102 T C 1.116 175.867 174.700 0.085 0.000 1.107 102 T CA 0.981 63.126 62.100 0.076 0.000 1.118 102 T CB -0.228 68.739 68.868 0.165 0.000 0.889 102 T HN 0.142 nan 8.240 nan 0.000 0.506 103 H N -0.416 118.677 119.070 0.039 0.000 2.662 103 H HA 0.360 4.924 4.556 0.013 0.000 0.268 103 H C 1.121 176.348 175.328 -0.168 0.000 1.152 103 H CA -0.492 55.541 56.048 -0.025 0.000 1.072 103 H CB 0.186 29.962 29.762 0.023 0.000 1.660 103 H HN 0.341 nan 8.280 nan 0.000 0.584 104 D N 0.950 121.347 120.400 -0.005 0.000 2.104 104 D HA -0.181 4.467 4.640 0.013 0.000 0.194 104 D C 2.356 178.532 176.300 -0.206 0.000 0.994 104 D CA 1.278 55.252 54.000 -0.044 0.000 0.830 104 D CB 0.378 41.199 40.800 0.036 0.000 0.959 104 D HN 0.289 nan 8.370 nan 0.000 0.452 105 R N -0.207 120.184 120.500 -0.181 0.000 2.075 105 R HA -0.004 4.344 4.340 0.013 0.000 0.232 105 R C 1.090 177.185 176.300 -0.341 0.000 1.126 105 R CA 0.413 56.377 56.100 -0.226 0.000 0.963 105 R CB -0.294 29.913 30.300 -0.154 0.000 0.858 105 R HN 0.221 nan 8.270 nan 0.000 0.435 109 L N 1.385 122.322 121.223 -0.475 0.000 2.056 109 L HA -0.053 4.295 4.340 0.013 0.000 0.207 109 L C 2.180 178.726 176.870 -0.540 0.000 1.078 109 L CA 1.498 55.988 54.840 -0.584 0.000 0.749 109 L CB -0.261 41.536 42.059 -0.436 0.000 0.901 109 L HN 0.160 nan 8.230 nan 0.000 0.433 110 L N -0.569 120.435 121.223 -0.365 0.000 2.083 110 L HA -0.208 4.140 4.340 0.013 0.000 0.209 110 L C 2.860 179.598 176.870 -0.220 0.000 1.083 110 L CA 1.122 55.837 54.840 -0.209 0.000 0.752 110 L CB -0.706 41.234 42.059 -0.198 0.000 0.899 110 L HN 0.254 nan 8.230 nan 0.000 0.433 111 A N 0.250 122.895 122.820 -0.292 0.000 1.877 111 A HA -0.259 4.069 4.320 0.013 0.000 0.216 111 A C 2.431 179.907 177.584 -0.180 0.000 1.186 111 A CA 1.875 53.783 52.037 -0.216 0.000 0.620 111 A CB -0.620 18.259 19.000 -0.201 0.000 0.822 111 A HN 0.380 nan 8.150 nan 0.000 0.443 112 R N -1.779 118.556 120.500 -0.275 0.000 2.083 112 R HA -0.205 4.143 4.340 0.013 0.000 0.237 112 R C 1.860 178.079 176.300 -0.136 0.000 1.137 112 R CA 2.151 58.093 56.100 -0.263 0.000 0.951 112 R CB -0.461 29.566 30.300 -0.454 0.000 0.851 112 R HN 0.544 nan 8.270 nan 0.000 0.434 113 Y N 0.393 120.650 120.300 -0.071 0.000 2.337 113 Y HA -0.057 4.502 4.550 0.015 0.000 0.293 113 Y C 2.658 178.548 175.900 -0.016 0.000 1.123 113 Y CA 1.505 59.581 58.100 -0.041 0.000 1.201 113 Y CB -0.662 37.771 38.460 -0.045 0.000 1.011 113 Y HN 0.303 nan 8.280 nan 0.000 0.545 114 T N -4.474 110.141 114.554 0.102 0.000 3.054 114 T HA 0.264 4.622 4.350 0.013 0.000 0.259 114 T C 1.945 176.698 174.700 0.089 0.000 1.092 114 T CA 0.649 62.808 62.100 0.099 0.000 1.121 114 T CB -0.434 68.422 68.868 -0.019 0.000 0.912 114 T HN 0.432 nan 8.240 nan 0.000 0.489 115 G N 0.494 109.316 108.800 0.037 0.000 2.155 115 G HA2 -0.258 3.710 3.960 0.013 0.000 0.257 115 G HA3 -0.258 3.710 3.960 0.013 0.000 0.257 115 G C 0.190 175.102 174.900 0.021 0.000 0.983 115 G CA 0.074 45.190 45.100 0.026 0.000 0.676 115 G HN 0.769 nan 8.290 nan 0.000 0.528 116 C N 0.156 119.458 119.300 0.004 0.000 2.562 116 C HA 0.732 5.200 4.460 0.013 0.000 0.332 116 C C 0.991 175.943 174.990 -0.065 0.000 1.201 116 C CA -0.239 58.778 59.018 -0.002 0.000 1.803 116 C CB 1.388 29.162 27.740 0.058 0.000 2.328 116 C HN 0.513 nan 8.230 nan 0.000 0.500 117 T N 2.005 116.519 114.554 -0.068 0.000 2.908 117 T HA 0.269 4.627 4.350 0.013 0.000 0.301 117 T C -0.089 174.517 174.700 -0.157 0.000 1.019 117 T CA 0.107 62.147 62.100 -0.099 0.000 1.152 117 T CB 0.127 68.917 68.868 -0.130 0.000 0.966 117 T HN 0.455 nan 8.240 nan 0.000 0.540 118 V N 5.219 125.074 119.914 -0.099 0.000 2.459 118 V HA 0.437 4.565 4.120 0.013 0.000 0.295 118 V C 0.138 176.231 176.094 -0.002 0.000 1.029 118 V CA -0.759 61.481 62.300 -0.099 0.000 0.874 118 V CB 1.473 33.220 31.823 -0.127 0.000 0.985 118 V HN 0.768 nan 8.190 nan 0.000 0.438 119 I N 4.328 124.845 120.570 -0.088 0.000 2.390 119 I HA 0.448 4.626 4.170 0.013 0.000 0.283 119 I C 0.845 177.082 176.117 0.200 0.000 1.016 119 I CA -0.275 61.015 61.300 -0.018 0.000 1.151 119 I CB 1.553 39.423 38.000 -0.217 0.000 1.293 119 I HN 0.720 nan 8.210 nan 0.000 0.458 120 G N 7.234 116.196 108.800 0.271 0.000 2.390 120 G HA2 0.610 4.577 3.960 0.013 0.000 0.270 120 G HA3 0.610 4.577 3.960 0.013 0.000 0.270 120 G C -0.438 174.640 174.900 0.296 0.000 1.211 120 G CA -0.374 44.928 45.100 0.337 0.000 0.842 120 G HN 0.539 nan 8.290 nan 0.000 0.519 121 I N 1.817 122.586 120.570 0.332 0.000 2.355 121 I HA 0.122 4.300 4.170 0.013 0.000 0.288 121 I C -0.534 175.748 176.117 0.275 0.000 0.999 121 I CA -0.650 60.827 61.300 0.294 0.000 1.163 121 I CB 2.006 40.190 38.000 0.307 0.000 1.316 121 I HN 0.318 nan 8.210 nan 0.000 0.454 122 D N 7.313 127.816 120.400 0.173 0.000 2.713 122 D HA 0.066 4.714 4.640 0.013 0.000 0.229 122 D C -0.225 176.096 176.300 0.036 0.000 1.136 122 D CA -0.272 53.774 54.000 0.078 0.000 1.010 122 D CB -0.174 40.656 40.800 0.051 0.000 1.084 122 D HN 0.288 nan 8.370 nan 0.000 0.495 123 Y N -0.493 119.879 120.300 0.119 0.000 2.550 123 Y HA 0.292 4.850 4.550 0.013 0.000 0.343 123 Y C 0.620 176.562 175.900 0.070 0.000 1.245 123 Y CA -1.098 57.035 58.100 0.054 0.000 1.462 123 Y CB 0.184 38.652 38.460 0.014 0.000 1.340 123 Y HN -0.113 nan 8.280 nan 0.000 0.604 124 S N 3.440 119.260 115.700 0.200 0.000 2.516 124 S HA 0.245 4.723 4.470 0.013 0.000 0.282 124 S C 0.003 174.730 174.600 0.212 0.000 1.286 124 S CA -0.683 57.589 58.200 0.121 0.000 1.066 124 S CB -0.170 63.057 63.200 0.044 0.000 0.884 124 S HN 0.542 nan 8.310 nan 0.000 0.491 125 L N 2.499 123.807 121.223 0.143 0.000 2.418 125 L HA 0.317 4.665 4.340 0.013 0.000 0.265 125 L C 0.786 177.767 176.870 0.185 0.000 1.143 125 L CA -0.496 54.466 54.840 0.202 0.000 0.809 125 L CB 0.754 42.893 42.059 0.134 0.000 1.124 125 L HN 0.514 nan 8.230 nan 0.000 0.456 126 S N 1.729 117.575 115.700 0.243 0.000 2.632 126 S HA 0.272 4.750 4.470 0.013 0.000 0.271 126 S C -1.710 172.989 174.600 0.165 0.000 1.260 126 S CA -0.896 57.425 58.200 0.202 0.000 1.010 126 S CB 1.351 64.725 63.200 0.291 0.000 0.965 126 S HN 0.526 nan 8.310 nan 0.000 0.534 127 P HA 0.041 nan 4.420 nan 0.000 0.255 127 P C 0.807 178.143 177.300 0.061 0.000 1.248 127 P CA 0.248 63.404 63.100 0.094 0.000 0.807 127 P CB 0.251 31.996 31.700 0.075 0.000 1.150 128 Q N 0.641 120.478 119.800 0.061 0.000 2.046 128 Q HA -0.025 4.323 4.340 0.013 0.000 0.200 128 Q C 0.665 176.679 176.000 0.024 0.000 0.975 128 Q CA 0.902 56.730 55.803 0.041 0.000 0.836 128 Q CB -0.187 28.577 28.738 0.044 0.000 0.896 128 Q HN 0.146 nan 8.270 nan 0.000 0.428 129 A N 0.659 123.495 122.820 0.026 0.000 2.293 129 A HA 0.600 4.928 4.320 0.013 0.000 0.302 129 A C -0.654 176.909 177.584 -0.034 0.000 1.119 129 A CA -0.632 51.389 52.037 -0.025 0.000 0.823 129 A CB 0.804 19.786 19.000 -0.030 0.000 1.097 129 A HN 0.252 nan 8.150 nan 0.000 0.491 130 R N -0.028 120.396 120.500 -0.125 0.000 2.837 130 R HA 0.239 4.587 4.340 0.013 0.000 0.271 130 R C -1.146 174.945 176.300 -0.348 0.000 0.993 130 R CA -0.736 55.246 56.100 -0.196 0.000 0.931 130 R CB 1.093 31.306 30.300 -0.146 0.000 1.206 130 R HN 0.802 nan 8.270 nan 0.000 0.474 131 Y N 4.512 124.332 120.300 -0.800 0.000 2.904 131 Y HA -0.046 4.513 4.550 0.014 0.000 0.336 131 Y C -1.527 174.129 175.900 -0.407 0.000 1.263 131 Y CA -0.296 57.306 58.100 -0.830 0.000 1.547 131 Y CB 0.604 38.395 38.460 -1.113 0.000 1.272 131 Y HN 0.344 nan 8.280 nan 0.000 0.596 132 P HA 0.031 nan 4.420 nan 0.000 0.257 132 P C 0.249 177.139 177.300 -0.684 0.000 1.737 132 P CA 0.080 62.561 63.100 -1.032 0.000 1.130 132 P CB 0.428 31.454 31.700 -1.125 0.000 1.572 133 Q N 1.258 120.707 119.800 -0.584 0.000 2.061 133 Q HA -0.192 4.156 4.340 0.013 0.000 0.204 133 Q C 1.973 177.671 176.000 -0.503 0.000 0.984 133 Q CA 2.314 57.703 55.803 -0.690 0.000 0.846 133 Q CB -0.521 27.776 28.738 -0.734 0.000 0.902 133 Q HN 0.209 nan 8.270 nan 0.000 0.421 134 A N 0.518 123.143 122.820 -0.324 0.000 1.933 134 A HA -0.171 4.157 4.320 0.013 0.000 0.218 134 A C 1.984 179.384 177.584 -0.307 0.000 1.175 134 A CA 1.429 53.333 52.037 -0.221 0.000 0.628 134 A CB -0.664 18.209 19.000 -0.212 0.000 0.814 134 A HN 0.505 nan 8.150 nan 0.000 0.444 135 I N -0.405 119.921 120.570 -0.406 0.000 2.179 135 I HA -0.270 3.908 4.170 0.013 0.000 0.242 135 I C 2.486 178.183 176.117 -0.700 0.000 1.088 135 I CA 1.695 62.673 61.300 -0.535 0.000 1.357 135 I CB -0.469 37.138 38.000 -0.654 0.000 1.051 135 I HN 0.407 nan 8.210 nan 0.000 0.409 136 E N 0.602 120.337 120.200 -0.775 0.000 2.110 136 E HA -0.240 4.118 4.350 0.013 0.000 0.193 136 E C 2.079 178.509 176.600 -0.283 0.000 0.988 136 E CA 1.180 57.225 56.400 -0.592 0.000 0.804 136 E CB -0.102 29.383 29.700 -0.358 0.000 0.745 136 E HN 0.544 nan 8.360 nan 0.000 0.458 137 E N 0.157 120.221 120.200 -0.227 0.000 2.077 137 E HA -0.138 4.220 4.350 0.013 0.000 0.193 137 E C 2.150 178.702 176.600 -0.081 0.000 0.989 137 E CA 1.430 57.773 56.400 -0.097 0.000 0.800 137 E CB -0.044 29.623 29.700 -0.055 0.000 0.746 137 E HN 0.146 nan 8.360 nan 0.000 0.452 138 T N 0.867 115.350 114.554 -0.118 0.000 2.684 138 T HA -0.142 4.216 4.350 0.013 0.000 0.267 138 T C 2.102 176.751 174.700 -0.085 0.000 1.036 138 T CA 1.161 63.221 62.100 -0.067 0.000 1.148 138 T CB -0.246 68.571 68.868 -0.084 0.000 0.863 138 T HN -0.025 nan 8.240 nan 0.000 0.436 139 V N 1.656 121.475 119.914 -0.160 0.000 2.343 139 V HA -0.178 3.950 4.120 0.013 0.000 0.247 139 V C 2.861 178.934 176.094 -0.034 0.000 1.051 139 V CA 1.687 63.929 62.300 -0.098 0.000 1.036 139 V CB -1.186 30.531 31.823 -0.177 0.000 0.654 139 V HN 0.538 nan 8.190 nan 0.000 0.451 140 A N -0.341 122.451 122.820 -0.047 0.000 1.902 140 A HA -0.155 4.173 4.320 0.013 0.000 0.217 140 A C 2.394 179.983 177.584 0.008 0.000 1.181 140 A CA 2.034 54.068 52.037 -0.005 0.000 0.623 140 A CB -0.634 18.358 19.000 -0.013 0.000 0.818 140 A HN 0.339 nan 8.150 nan 0.000 0.443 141 V N -0.770 119.136 119.914 -0.014 0.000 2.295 141 V HA -0.319 3.809 4.120 0.013 0.000 0.246 141 V C 2.662 178.815 176.094 0.099 0.000 1.049 141 V CA 2.078 64.389 62.300 0.018 0.000 1.024 141 V CB -1.058 30.820 31.823 0.091 0.000 0.648 141 V HN 0.720 nan 8.190 nan 0.000 0.447 142 C N -0.470 118.799 119.300 -0.051 0.000 2.429 142 C HA -0.128 4.340 4.460 0.013 0.000 0.277 142 C C 3.125 178.186 174.990 0.117 0.000 1.262 142 C CA 1.353 60.307 59.018 -0.107 0.000 1.733 142 C CB -1.089 26.521 27.740 -0.217 0.000 2.010 142 C HN 0.588 nan 8.230 nan 0.000 0.483 143 S N -0.544 115.216 115.700 0.100 0.000 2.368 143 S HA -0.174 4.304 4.470 0.013 0.000 0.224 143 S C 1.594 176.284 174.600 0.150 0.000 1.029 143 S CA 1.410 59.682 58.200 0.120 0.000 0.988 143 S CB -0.546 62.713 63.200 0.099 0.000 0.838 143 S HN 0.735 nan 8.310 nan 0.000 0.462 144 Y N 1.438 121.740 120.300 0.005 0.000 2.097 144 Y HA -0.193 4.365 4.550 0.013 0.000 0.282 144 Y C 1.770 177.705 175.900 0.059 0.000 1.152 144 Y CA 1.583 59.667 58.100 -0.025 0.000 1.136 144 Y CB -0.502 37.775 38.460 -0.305 0.000 0.975 144 Y HN 0.186 nan 8.280 nan 0.000 0.498 145 F N -0.633 119.459 119.950 0.236 0.000 2.234 145 F HA -0.136 4.399 4.527 0.013 0.000 0.299 145 F C 2.944 178.816 175.800 0.119 0.000 1.087 145 F CA 1.512 59.597 58.000 0.142 0.000 1.340 145 F CB -1.185 37.946 39.000 0.219 0.000 1.031 145 F HN 0.098 nan 8.300 nan 0.000 0.500 146 S N -0.455 115.410 115.700 0.274 0.000 2.382 146 S HA -0.253 4.224 4.470 0.013 0.000 0.228 146 S C 2.014 176.657 174.600 0.072 0.000 1.027 146 S CA 1.482 59.785 58.200 0.171 0.000 0.991 146 S CB -0.312 62.975 63.200 0.145 0.000 0.823 146 S HN 0.569 nan 8.310 nan 0.000 0.469 147 Q N -1.076 118.723 119.800 -0.002 0.000 2.425 147 Q HA 0.038 4.386 4.340 0.013 0.000 0.204 147 Q C -0.051 175.689 176.000 -0.435 0.000 0.933 147 Q CA 0.658 56.345 55.803 -0.193 0.000 0.939 147 Q CB 0.108 28.700 28.738 -0.243 0.000 1.044 147 Q HN 0.705 nan 8.270 nan 0.000 0.513 148 H N -1.626 117.388 119.070 -0.093 0.000 2.549 148 H HA 0.369 4.933 4.556 0.013 0.000 0.253 148 H C 0.772 176.223 175.328 0.205 0.000 1.170 148 H CA 0.315 56.357 56.048 -0.010 0.000 0.943 148 H CB 0.983 30.646 29.762 -0.165 0.000 1.849 148 H HN 0.273 nan 8.280 nan 0.000 0.603 149 A N 0.349 123.301 122.820 0.220 0.000 1.902 149 A HA -0.194 4.134 4.320 0.013 0.000 0.217 149 A C 1.717 179.416 177.584 0.190 0.000 1.181 149 A CA 1.994 54.168 52.037 0.229 0.000 0.623 149 A CB -0.087 18.998 19.000 0.142 0.000 0.818 149 A HN 0.297 nan 8.150 nan 0.000 0.443 150 D N -0.721 119.749 120.400 0.118 0.000 2.117 150 D HA -0.150 4.498 4.640 0.013 0.000 0.198 150 D C 1.882 178.220 176.300 0.064 0.000 0.982 150 D CA 1.448 55.492 54.000 0.074 0.000 0.828 150 D CB -0.439 40.383 40.800 0.037 0.000 0.967 150 D HN 0.748 nan 8.370 nan 0.000 0.464 151 E N -0.405 119.830 120.200 0.059 0.000 2.097 151 E HA -0.229 4.129 4.350 0.013 0.000 0.196 151 E C 1.023 177.528 176.600 -0.159 0.000 1.000 151 E CA 1.144 57.502 56.400 -0.069 0.000 0.804 151 E CB -0.114 29.533 29.700 -0.088 0.000 0.740 151 E HN 0.385 nan 8.360 nan 0.000 0.454 152 Y N -0.076 120.302 120.300 0.130 0.000 2.468 152 Y HA 0.259 4.817 4.550 0.014 0.000 0.268 152 Y C 0.493 176.421 175.900 0.047 0.000 1.177 152 Y CA 0.360 58.528 58.100 0.115 0.000 1.265 152 Y CB 0.682 39.261 38.460 0.199 0.000 1.103 152 Y HN -0.123 nan 8.280 nan 0.000 0.522 153 S N 0.727 116.511 115.700 0.140 0.000 3.682 153 S HA -0.180 4.298 4.470 0.013 0.000 0.354 153 S C -0.272 174.369 174.600 0.070 0.000 1.034 153 S CA 0.284 58.531 58.200 0.080 0.000 1.084 153 S CB -2.040 61.190 63.200 0.050 0.000 0.903 153 S HN 0.331 nan 8.310 nan 0.000 0.470 154 L N 0.959 122.236 121.223 0.090 0.000 2.334 154 L HA 0.600 4.947 4.340 0.013 0.000 0.272 154 L C 0.506 177.404 176.870 0.048 0.000 1.020 154 L CA -0.806 54.062 54.840 0.045 0.000 0.812 154 L CB 0.826 42.908 42.059 0.038 0.000 1.264 154 L HN 0.171 nan 8.230 nan 0.000 0.439 155 N N 1.187 119.903 118.700 0.027 0.000 2.469 155 N HA 0.238 4.986 4.740 0.013 0.000 0.253 155 N C -0.521 175.015 175.510 0.043 0.000 0.970 155 N CA -0.195 52.877 53.050 0.037 0.000 0.940 155 N CB 1.821 40.326 38.487 0.030 0.000 1.128 155 N HN 0.348 nan 8.380 nan 0.000 0.503 156 V N 3.282 123.236 119.914 0.068 0.000 3.085 156 V HA 0.153 4.281 4.120 0.013 0.000 0.345 156 V C 1.288 177.436 176.094 0.090 0.000 1.397 156 V CA -0.201 62.157 62.300 0.096 0.000 1.165 156 V CB 0.339 32.252 31.823 0.150 0.000 1.153 156 V HN 0.529 nan 8.190 nan 0.000 0.495 157 E N 1.427 121.665 120.200 0.063 0.000 2.150 157 E HA -0.013 4.345 4.350 0.013 0.000 0.193 157 E C 0.601 177.232 176.600 0.051 0.000 0.985 157 E CA 0.817 57.249 56.400 0.053 0.000 0.814 157 E CB 0.208 29.929 29.700 0.035 0.000 0.752 157 E HN 0.540 nan 8.360 nan 0.000 0.466 158 K N 0.815 121.242 120.400 0.045 0.000 2.376 158 K HA 0.502 4.830 4.320 0.013 0.000 0.257 158 K C -0.041 176.601 176.600 0.070 0.000 0.939 158 K CA -0.375 55.931 56.287 0.032 0.000 0.809 158 K CB 2.207 34.692 32.500 -0.025 0.000 1.121 158 K HN -0.020 nan 8.250 nan 0.000 0.425 159 I N -1.804 118.825 120.570 0.098 0.000 3.042 159 I HA 0.845 5.023 4.170 0.013 0.000 0.310 159 I C -0.401 175.820 176.117 0.173 0.000 1.117 159 I CA -0.884 60.496 61.300 0.132 0.000 1.003 159 I CB 2.488 40.590 38.000 0.169 0.000 1.228 159 I HN 0.592 nan 8.210 nan 0.000 0.443 160 G N 2.002 110.912 108.800 0.183 0.000 2.725 160 G HA2 0.752 4.720 3.960 0.013 0.000 0.288 160 G HA3 0.752 4.720 3.960 0.013 0.000 0.288 160 G C -1.998 172.846 174.900 -0.093 0.000 1.399 160 G CA -0.718 44.529 45.100 0.244 0.000 0.859 160 G HN 0.518 nan 8.290 nan 0.000 0.479 161 F N -0.168 119.944 119.950 0.270 0.000 2.563 161 F HA 0.801 5.336 4.527 0.013 0.000 0.316 161 F C 0.471 176.340 175.800 0.115 0.000 1.076 161 F CA -0.564 57.551 58.000 0.193 0.000 0.921 161 F CB 2.846 41.927 39.000 0.136 0.000 1.209 161 F HN 0.718 nan 8.300 nan 0.000 0.462 162 A N 1.195 124.149 122.820 0.222 0.000 2.549 162 A HA 0.947 5.275 4.320 0.013 0.000 0.297 162 A C -0.795 176.646 177.584 -0.239 0.000 1.061 162 A CA -0.304 51.800 52.037 0.113 0.000 0.690 162 A CB 1.780 20.973 19.000 0.322 0.000 1.287 162 A HN 1.215 nan 8.150 nan 0.000 0.402 163 G N 0.704 109.409 108.800 -0.158 0.000 2.547 163 G HA2 0.590 4.558 3.960 0.013 0.000 0.291 163 G HA3 0.590 4.558 3.960 0.013 0.000 0.291 163 G C -1.801 173.082 174.900 -0.027 0.000 1.471 163 G CA -0.075 44.784 45.100 -0.401 0.000 0.798 163 G HN 0.992 nan 8.290 nan 0.000 0.504 167 G N 0.917 109.468 108.800 -0.414 0.000 2.422 167 G HA2 0.318 4.286 3.960 0.013 0.000 0.218 167 G HA3 0.318 4.286 3.960 0.013 0.000 0.218 167 G C 1.042 175.814 174.900 -0.214 0.000 1.140 167 G CA 1.584 46.493 45.100 -0.319 0.000 0.775 167 G HN 1.287 nan 8.290 nan 0.000 0.545 171 A N 0.316 123.098 122.820 -0.064 0.000 1.858 171 A HA -0.142 4.186 4.320 0.013 0.000 0.216 171 A C 1.994 179.487 177.584 -0.153 0.000 1.190 171 A CA 2.349 54.347 52.037 -0.066 0.000 0.617 171 A CB -0.773 18.250 19.000 0.038 0.000 0.827 171 A HN 0.446 nan 8.150 nan 0.000 0.443 172 L N -0.385 120.814 121.223 -0.040 0.000 2.056 172 L HA 0.026 4.374 4.340 0.013 0.000 0.207 172 L C 2.673 179.522 176.870 -0.035 0.000 1.078 172 L CA 2.117 56.925 54.840 -0.054 0.000 0.749 172 L CB -0.845 41.176 42.059 -0.064 0.000 0.901 172 L HN 0.346 nan 8.230 nan 0.000 0.433 173 A N -1.391 121.453 122.820 0.040 0.000 1.908 173 A HA -0.201 4.127 4.320 0.013 0.000 0.218 173 A C 2.391 180.046 177.584 0.118 0.000 1.181 173 A CA 2.082 54.220 52.037 0.169 0.000 0.627 173 A CB -0.946 18.209 19.000 0.258 0.000 0.818 173 A HN 0.533 nan 8.150 nan 0.000 0.445 174 S N -0.262 115.360 115.700 -0.129 0.000 2.368 174 S HA 0.003 4.481 4.470 0.013 0.000 0.224 174 S C 2.313 176.711 174.600 -0.336 0.000 1.029 174 S CA 1.094 59.118 58.200 -0.293 0.000 0.988 174 S CB -0.448 62.454 63.200 -0.497 0.000 0.838 174 S HN 0.801 nan 8.310 nan 0.000 0.462 175 A N 1.464 123.981 122.820 -0.505 0.000 1.933 175 A HA 0.002 4.329 4.320 0.013 0.000 0.218 175 A C 2.081 179.663 177.584 -0.003 0.000 1.175 175 A CA 1.117 52.987 52.037 -0.278 0.000 0.628 175 A CB -0.694 18.199 19.000 -0.179 0.000 0.814 175 A HN 0.458 nan 8.150 nan 0.000 0.444 176 L N -1.899 119.368 121.223 0.073 0.000 2.141 176 L HA -0.168 4.180 4.340 0.013 0.000 0.209 176 L C 2.606 179.664 176.870 0.314 0.000 1.094 176 L CA 0.999 55.952 54.840 0.188 0.000 0.763 176 L CB -0.478 41.707 42.059 0.209 0.000 0.908 176 L HN 0.751 nan 8.230 nan 0.000 0.437 177 W N 1.190 122.532 121.300 0.070 0.000 2.358 177 W HA -0.177 4.491 4.660 0.012 0.000 0.303 177 W C 2.159 178.595 176.519 -0.138 0.000 1.208 177 W CA 1.363 58.605 57.345 -0.172 0.000 1.274 177 W CB -0.219 29.023 29.460 -0.364 0.000 1.138 177 W HN 0.117 nan 8.180 nan 0.000 0.515 178 L N 0.276 121.621 121.223 0.203 0.000 2.042 178 L HA -0.265 4.083 4.340 0.013 0.000 0.210 178 L C 2.855 179.751 176.870 0.042 0.000 1.076 178 L CA 1.878 56.798 54.840 0.134 0.000 0.749 178 L CB -1.009 41.138 42.059 0.146 0.000 0.893 178 L HN -0.065 nan 8.230 nan 0.000 0.432 179 R N 0.227 120.753 120.500 0.044 0.000 2.070 179 R HA -0.176 4.171 4.340 0.013 0.000 0.233 179 R C 1.839 178.051 176.300 -0.146 0.000 1.137 179 R CA 2.045 58.151 56.100 0.010 0.000 0.945 179 R CB -0.151 30.177 30.300 0.047 0.000 0.845 179 R HN 0.330 nan 8.270 nan 0.000 0.430 180 D N 0.186 120.499 120.400 -0.145 0.000 2.183 180 D HA -0.086 4.562 4.640 0.013 0.000 0.203 180 D C 1.250 177.182 176.300 -0.613 0.000 0.969 180 D CA 1.151 55.000 54.000 -0.251 0.000 0.842 180 D CB 0.077 40.935 40.800 0.097 0.000 0.957 180 D HN 0.094 nan 8.370 nan 0.000 0.484 181 K N -0.080 119.970 120.400 -0.583 0.000 2.374 181 K HA 0.068 4.396 4.320 0.013 0.000 0.196 181 K C -0.379 176.045 176.600 -0.294 0.000 1.023 181 K CA -0.097 55.880 56.287 -0.517 0.000 1.103 181 K CB -0.181 31.984 32.500 -0.558 0.000 0.848 181 K HN 0.126 nan 8.250 nan 0.000 0.528 182 H N -0.651 118.400 119.070 -0.033 0.000 2.819 182 H HA -0.184 4.380 4.556 0.013 0.000 0.315 182 H C -0.569 174.774 175.328 0.025 0.000 1.242 182 H CA 0.613 56.663 56.048 0.004 0.000 1.157 182 H CB -2.471 27.288 29.762 -0.004 0.000 1.451 182 H HN 0.184 nan 8.280 nan 0.000 0.430 183 I N 1.500 122.129 120.570 0.098 0.000 2.321 183 I HA 0.217 4.395 4.170 0.013 0.000 0.291 183 I C 0.842 177.029 176.117 0.117 0.000 0.998 183 I CA -0.230 61.136 61.300 0.109 0.000 1.227 183 I CB 1.099 39.172 38.000 0.121 0.000 1.368 183 I HN -0.035 nan 8.210 nan 0.000 0.466 184 R N 5.131 125.695 120.500 0.107 0.000 2.229 184 R HA 0.388 4.736 4.340 0.013 0.000 0.332 184 R C -0.360 176.005 176.300 0.110 0.000 0.989 184 R CA -0.399 55.765 56.100 0.106 0.000 0.842 184 R CB 1.213 31.566 30.300 0.087 0.000 1.119 184 R HN 0.712 nan 8.270 nan 0.000 0.456 185 C N 1.901 121.279 119.300 0.131 0.000 3.642 185 C HA 0.434 4.902 4.460 0.013 0.000 0.305 185 C C 0.704 175.787 174.990 0.156 0.000 1.492 185 C CA -0.058 59.047 59.018 0.145 0.000 1.809 185 C CB -0.014 27.824 27.740 0.164 0.000 2.639 185 C HN 1.110 nan 8.230 nan 0.000 0.672 186 G N 1.406 110.287 108.800 0.136 0.000 2.406 186 G HA2 -0.046 3.922 3.960 0.013 0.000 0.680 186 G HA3 -0.046 3.922 3.960 0.013 0.000 0.680 186 G C -1.014 173.961 174.900 0.124 0.000 1.338 186 G CA -0.662 44.512 45.100 0.124 0.000 0.941 186 G HN 0.349 nan 8.290 nan 0.000 0.633 187 N N -0.173 118.584 118.700 0.096 0.000 2.416 187 N HA 0.300 5.047 4.740 0.013 0.000 0.265 187 N C 0.428 176.002 175.510 0.106 0.000 1.195 187 N CA -0.531 52.571 53.050 0.087 0.000 0.943 187 N CB 0.581 39.099 38.487 0.050 0.000 1.115 187 N HN 0.415 nan 8.380 nan 0.000 0.481 188 V N 7.100 127.102 119.914 0.147 0.000 2.381 188 V HA 0.006 4.134 4.120 0.013 0.000 0.257 188 V C 1.514 177.693 176.094 0.141 0.000 1.057 188 V CA -0.044 62.374 62.300 0.197 0.000 1.013 188 V CB -0.204 31.797 31.823 0.296 0.000 1.069 188 V HN 0.683 nan 8.190 nan 0.000 0.484 189 I N 2.114 122.735 120.570 0.086 0.000 3.030 189 I HA 0.591 4.769 4.170 0.013 0.000 0.270 189 I C 0.846 176.997 176.117 0.056 0.000 1.211 189 I CA 0.651 61.951 61.300 0.000 0.000 1.479 189 I CB 0.176 38.080 38.000 -0.159 0.000 1.105 189 I HN 0.534 nan 8.210 nan 0.000 0.447 190 A N 1.087 124.023 122.820 0.194 0.000 2.599 190 A HA 0.770 5.098 4.320 0.013 0.000 0.294 190 A C -1.331 176.488 177.584 0.392 0.000 1.055 190 A CA -0.487 51.767 52.037 0.360 0.000 0.683 190 A CB 0.960 20.232 19.000 0.454 0.000 1.278 190 A HN 0.205 nan 8.150 nan 0.000 0.412 191 I N 1.773 122.540 120.570 0.329 0.000 2.447 191 I HA 0.377 4.555 4.170 0.013 0.000 0.287 191 I C -1.019 175.137 176.117 0.066 0.000 1.023 191 I CA -0.347 61.091 61.300 0.229 0.000 1.083 191 I CB 1.729 39.828 38.000 0.165 0.000 1.245 191 I HN 0.492 nan 8.210 nan 0.000 0.434 192 L N 7.389 128.618 121.223 0.010 0.000 2.280 192 L HA 0.575 4.923 4.340 0.013 0.000 0.287 192 L C -0.778 175.863 176.870 -0.382 0.000 1.023 192 L CA -0.521 54.158 54.840 -0.267 0.000 0.819 192 L CB 1.112 42.964 42.059 -0.346 0.000 1.212 192 L HN 0.443 nan 8.230 nan 0.000 0.420 193 L N 3.448 124.380 121.223 -0.485 0.000 2.388 193 L HA 0.409 4.757 4.340 0.013 0.000 0.267 193 L C -0.921 175.723 176.870 -0.376 0.000 0.995 193 L CA -0.313 54.360 54.840 -0.279 0.000 0.864 193 L CB 1.300 43.300 42.059 -0.099 0.000 1.216 193 L HN 0.557 nan 8.230 nan 0.000 0.430 194 W N 4.225 125.378 121.300 -0.245 0.000 2.316 194 W HA 0.235 4.902 4.660 0.013 0.000 0.308 194 W C 0.066 176.108 176.519 -0.795 0.000 1.106 194 W CA -0.659 56.358 57.345 -0.547 0.000 1.262 194 W CB 0.970 29.929 29.460 -0.835 0.000 1.233 194 W HN 0.638 nan 8.180 nan 0.000 0.447 195 Y N -0.241 120.163 120.300 0.173 0.000 2.981 195 Y HA -0.211 4.346 4.550 0.011 0.000 0.204 195 Y C 0.471 176.431 175.900 0.099 0.000 1.265 195 Y CA -0.020 58.173 58.100 0.156 0.000 0.941 195 Y CB -1.919 36.632 38.460 0.152 0.000 1.254 195 Y HN 0.295 nan 8.280 nan 0.000 0.469 196 G N 0.665 109.505 108.800 0.066 0.000 2.580 196 G HA2 0.592 4.560 3.960 0.013 0.000 0.278 196 G HA3 0.592 4.560 3.960 0.013 0.000 0.278 196 G C -0.178 174.389 174.900 -0.554 0.000 1.212 196 G CA -0.825 44.106 45.100 -0.281 0.000 0.939 196 G HN 1.045 nan 8.290 nan 0.000 0.513 197 L N -2.475 118.297 121.223 -0.751 0.000 2.354 197 L HA 0.732 5.080 4.340 0.013 0.000 0.269 197 L C -1.000 175.330 176.870 -0.900 0.000 1.005 197 L CA -1.204 53.268 54.840 -0.614 0.000 0.819 197 L CB 2.061 43.979 42.059 -0.234 0.000 1.311 197 L HN 0.504 nan 8.230 nan 0.000 0.423 198 Y N 1.219 121.488 120.300 -0.051 0.000 2.767 198 Y HA 0.510 5.067 4.550 0.011 0.000 0.254 198 Y C 1.226 176.912 175.900 -0.357 0.000 1.133 198 Y CA -0.138 57.797 58.100 -0.276 0.000 1.225 198 Y CB 1.271 39.464 38.460 -0.444 0.000 1.312 198 Y HN 0.970 nan 8.280 nan 0.000 0.560 199 G N -0.013 108.726 108.800 -0.101 0.000 2.227 199 G HA2 -0.188 3.780 3.960 0.013 0.000 0.168 199 G HA3 -0.188 3.780 3.960 0.013 0.000 0.168 199 G C -0.095 174.894 174.900 0.148 0.000 1.006 199 G CA -0.625 44.406 45.100 -0.114 0.000 0.684 199 G HN 0.147 nan 8.290 nan 0.000 0.489 200 L N 0.785 122.158 121.223 0.249 0.000 2.456 200 L HA 0.260 4.607 4.340 0.013 0.000 0.272 200 L C 1.719 178.647 176.870 0.097 0.000 1.189 200 L CA 0.292 55.219 54.840 0.144 0.000 0.846 200 L CB 0.854 42.969 42.059 0.093 0.000 1.111 200 L HN 0.285 nan 8.230 nan 0.000 0.475 201 Q N 0.884 120.729 119.800 0.075 0.000 2.319 201 Q HA 0.151 4.499 4.340 0.013 0.000 0.209 201 Q C -0.640 175.390 176.000 0.051 0.000 0.884 201 Q CA 0.081 55.928 55.803 0.074 0.000 0.938 201 Q CB 0.785 29.565 28.738 0.070 0.000 1.098 201 Q HN 0.551 nan 8.270 nan 0.000 0.517 202 D N -0.842 119.580 120.400 0.036 0.000 2.798 202 D HA 0.277 4.925 4.640 0.013 0.000 0.265 202 D C -1.570 174.735 176.300 0.009 0.000 1.223 202 D CA -0.003 54.010 54.000 0.021 0.000 0.743 202 D CB 1.340 42.147 40.800 0.012 0.000 1.276 202 D HN 0.032 nan 8.370 nan 0.000 0.421 203 S N -0.796 114.905 115.700 0.002 0.000 2.645 203 S HA 0.267 4.745 4.470 0.013 0.000 0.268 203 S C 0.452 175.040 174.600 -0.021 0.000 1.110 203 S CA -0.144 58.051 58.200 -0.009 0.000 0.823 203 S CB 0.594 63.798 63.200 0.006 0.000 1.091 203 S HN 0.198 nan 8.310 nan 0.000 0.466 204 V N 1.959 121.853 119.914 -0.033 0.000 2.255 204 V HA -0.199 3.929 4.120 0.013 0.000 0.247 204 V C 3.057 179.090 176.094 -0.100 0.000 1.051 204 V CA 2.857 65.121 62.300 -0.060 0.000 1.018 204 V CB -1.515 30.276 31.823 -0.054 0.000 0.641 204 V HN 1.097 nan 8.190 nan 0.000 0.445 205 S N 0.181 115.850 115.700 -0.053 0.000 2.402 205 S HA -0.206 4.272 4.470 0.013 0.000 0.229 205 S C 2.039 176.639 174.600 -0.002 0.000 1.021 205 S CA 1.248 59.415 58.200 -0.056 0.000 0.974 205 S CB -0.504 62.803 63.200 0.178 0.000 0.800 205 S HN 0.546 nan 8.310 nan 0.000 0.484 206 R N 0.849 121.368 120.500 0.033 0.000 2.120 206 R HA 0.145 4.493 4.340 0.013 0.000 0.234 206 R C 2.611 178.918 176.300 0.012 0.000 1.123 206 R CA 1.176 57.304 56.100 0.047 0.000 0.975 206 R CB -0.127 30.198 30.300 0.042 0.000 0.866 206 R HN 0.341 nan 8.270 nan 0.000 0.446 207 R N 0.148 120.627 120.500 -0.035 0.000 2.127 207 R HA 0.039 4.387 4.340 0.013 0.000 0.217 207 R C 2.134 178.387 176.300 -0.079 0.000 1.074 207 R CA 0.781 56.855 56.100 -0.043 0.000 0.991 207 R CB -0.130 30.143 30.300 -0.046 0.000 0.895 207 R HN 0.278 nan 8.270 nan 0.000 0.450 208 L N -0.390 120.704 121.223 -0.215 0.000 2.209 208 L HA 0.069 4.416 4.340 0.013 0.000 0.207 208 L C 0.233 176.994 176.870 -0.181 0.000 1.094 208 L CA 0.772 55.396 54.840 -0.360 0.000 0.790 208 L CB -0.017 41.517 42.059 -0.876 0.000 0.932 208 L HN -0.079 nan 8.230 nan 0.000 0.447 209 F N -0.631 119.418 119.950 0.165 0.000 2.613 209 F HA 0.710 5.241 4.527 0.007 0.000 0.342 209 F C 0.626 176.510 175.800 0.139 0.000 1.066 209 F CA -1.542 56.596 58.000 0.230 0.000 1.002 209 F CB 0.600 39.758 39.000 0.263 0.000 1.319 209 F HN -0.079 nan 8.300 nan 0.000 0.495 210 G N -0.043 108.974 108.800 0.362 0.000 3.209 210 G HA2 0.512 4.480 3.960 0.013 0.000 0.686 210 G HA3 0.512 4.480 3.960 0.013 0.000 0.686 210 G C -0.652 174.018 174.900 -0.383 0.000 1.065 210 G CA -0.476 44.612 45.100 -0.019 0.000 0.812 210 G HN 1.449 nan 8.290 nan 0.000 0.573 211 G N -0.381 107.863 108.800 -0.926 0.000 2.570 211 G HA2 0.845 4.813 3.960 0.013 0.000 0.310 211 G HA3 0.845 4.813 3.960 0.013 0.000 0.310 211 G C 1.008 175.354 174.900 -0.924 0.000 1.266 211 G CA 1.114 45.491 45.100 -1.205 0.000 0.825 211 G HN 2.042 nan 8.290 nan 0.000 0.483 212 A N -0.867 121.571 122.820 -0.637 0.000 1.972 212 A HA 0.051 4.379 4.320 0.013 0.000 0.219 212 A C 2.051 179.564 177.584 -0.118 0.000 1.169 212 A CA 2.228 54.125 52.037 -0.232 0.000 0.635 212 A CB -1.064 17.912 19.000 -0.041 0.000 0.810 212 A HN 1.218 nan 8.150 nan 0.000 0.446 213 W N 1.055 122.381 121.300 0.043 0.000 2.421 213 W HA -0.013 4.654 4.660 0.012 0.000 0.270 213 W C 0.714 177.274 176.519 0.068 0.000 1.233 213 W CA 1.197 58.568 57.345 0.044 0.000 1.226 213 W CB -0.310 29.165 29.460 0.026 0.000 1.121 213 W HN 0.482 nan 8.180 nan 0.000 0.579 214 D N -1.901 118.421 120.400 -0.129 0.000 2.520 214 D HA 0.168 4.816 4.640 0.013 0.000 0.223 214 D C 1.715 178.013 176.300 -0.003 0.000 1.186 214 D CA 0.074 54.097 54.000 0.039 0.000 0.821 214 D CB -0.458 40.415 40.800 0.122 0.000 1.072 214 D HN 0.230 nan 8.370 nan 0.000 0.518 215 G N 1.107 109.851 108.800 -0.092 0.000 2.249 215 G HA2 -0.256 3.712 3.960 0.013 0.000 0.273 215 G HA3 -0.256 3.712 3.960 0.013 0.000 0.273 215 G C 0.231 175.129 174.900 -0.005 0.000 1.036 215 G CA 0.528 45.613 45.100 -0.025 0.000 0.824 215 G HN 0.444 nan 8.290 nan 0.000 0.504 216 L N 1.485 122.650 121.223 -0.096 0.000 3.168 216 L HA 0.230 4.578 4.340 0.013 0.000 0.277 216 L C 1.470 178.294 176.870 -0.077 0.000 1.308 216 L CA 0.041 54.844 54.840 -0.063 0.000 0.976 216 L CB -0.045 41.947 42.059 -0.112 0.000 1.383 216 L HN 0.436 nan 8.230 nan 0.000 0.572 217 T N -3.778 110.717 114.554 -0.099 0.000 2.748 217 T HA 0.058 4.416 4.350 0.013 0.000 0.304 217 T C 1.282 175.960 174.700 -0.036 0.000 1.041 217 T CA -0.314 61.734 62.100 -0.087 0.000 1.033 217 T CB 1.519 70.326 68.868 -0.103 0.000 0.995 217 T HN 0.358 nan 8.240 nan 0.000 0.536 218 R N 0.586 121.072 120.500 -0.023 0.000 2.091 218 R HA -0.157 4.191 4.340 0.013 0.000 0.238 218 R C 2.233 178.526 176.300 -0.012 0.000 1.136 218 R CA 2.037 58.135 56.100 -0.003 0.000 0.959 218 R CB -0.373 29.927 30.300 -0.000 0.000 0.856 218 R HN 0.881 nan 8.270 nan 0.000 0.437 219 E N 0.225 120.405 120.200 -0.033 0.000 2.058 219 E HA -0.200 4.158 4.350 0.013 0.000 0.194 219 E C 1.686 178.236 176.600 -0.084 0.000 0.997 219 E CA 1.479 57.849 56.400 -0.050 0.000 0.801 219 E CB -0.105 29.561 29.700 -0.057 0.000 0.746 219 E HN 0.448 nan 8.360 nan 0.000 0.450 220 D N 0.914 121.256 120.400 -0.097 0.000 2.097 220 D HA -0.145 4.503 4.640 0.013 0.000 0.195 220 D C 2.177 178.394 176.300 -0.137 0.000 0.989 220 D CA 0.872 54.763 54.000 -0.180 0.000 0.827 220 D CB -0.298 40.460 40.800 -0.070 0.000 0.966 220 D HN 0.142 nan 8.370 nan 0.000 0.456 221 L N 0.520 121.772 121.223 0.049 0.000 2.042 221 L HA -0.153 4.195 4.340 0.013 0.000 0.210 221 L C 1.282 178.223 176.870 0.118 0.000 1.076 221 L CA 0.567 55.505 54.840 0.162 0.000 0.749 221 L CB -0.410 41.714 42.059 0.109 0.000 0.893 221 L HN 0.007 nan 8.230 nan 0.000 0.432 225 E N 1.469 121.841 120.200 0.286 0.000 2.051 225 E HA -0.255 4.103 4.350 0.013 0.000 0.192 225 E C 1.904 178.581 176.600 0.128 0.000 0.991 225 E CA 1.874 58.413 56.400 0.233 0.000 0.799 225 E CB 0.133 29.951 29.700 0.197 0.000 0.748 225 E HN 0.147 nan 8.360 nan 0.000 0.449 226 K N 0.704 121.155 120.400 0.086 0.000 2.063 226 K HA -0.125 4.203 4.320 0.013 0.000 0.208 226 K C 1.762 178.397 176.600 0.059 0.000 1.048 226 K CA 1.586 57.898 56.287 0.041 0.000 0.928 226 K CB -0.522 31.991 32.500 0.022 0.000 0.713 226 K HN 0.217 nan 8.250 nan 0.000 0.442 227 A N -0.870 122.018 122.820 0.114 0.000 1.969 227 A HA -0.128 4.200 4.320 0.013 0.000 0.218 227 A C 2.160 179.848 177.584 0.172 0.000 1.169 227 A CA 1.437 53.556 52.037 0.137 0.000 0.635 227 A CB -0.756 18.352 19.000 0.180 0.000 0.810 227 A HN 0.511 nan 8.150 nan 0.000 0.445 228 Y N 0.169 120.489 120.300 0.033 0.000 2.269 228 Y HA 0.274 4.832 4.550 0.014 0.000 0.294 228 Y C 0.706 176.536 175.900 -0.117 0.000 1.120 228 Y CA 0.025 58.094 58.100 -0.052 0.000 1.159 228 Y CB -0.179 38.244 38.460 -0.063 0.000 1.024 228 Y HN 0.124 nan 8.280 nan 0.000 0.532 229 L N 1.323 122.425 121.223 -0.202 0.000 2.417 229 L HA 0.157 4.505 4.340 0.013 0.000 0.268 229 L C 1.546 178.314 176.870 -0.169 0.000 1.158 229 L CA -0.145 54.498 54.840 -0.330 0.000 0.819 229 L CB 0.883 42.730 42.059 -0.352 0.000 1.112 229 L HN 0.120 nan 8.230 nan 0.000 0.458 230 R N 0.982 121.405 120.500 -0.129 0.000 2.075 230 R HA 0.017 4.365 4.340 0.013 0.000 0.232 230 R C -0.006 176.265 176.300 -0.048 0.000 1.126 230 R CA 0.967 57.027 56.100 -0.066 0.000 0.963 230 R CB -0.010 30.271 30.300 -0.031 0.000 0.858 230 R HN 0.696 nan 8.270 nan 0.000 0.435 231 N N -1.197 117.470 118.700 -0.055 0.000 2.934 231 N HA 0.048 4.796 4.740 0.013 0.000 0.253 231 N C -0.765 174.710 175.510 -0.057 0.000 1.466 231 N CA -0.609 52.418 53.050 -0.040 0.000 0.858 231 N CB 0.777 39.254 38.487 -0.017 0.000 1.459 231 N HN -0.238 nan 8.380 nan 0.000 0.532 232 D N 0.907 121.285 120.400 -0.036 0.000 2.219 232 D HA -0.083 4.565 4.640 0.013 0.000 0.205 232 D C 1.089 177.372 176.300 -0.028 0.000 0.970 232 D CA 1.271 55.250 54.000 -0.034 0.000 0.851 232 D CB 0.189 40.981 40.800 -0.013 0.000 0.943 232 D HN 0.551 nan 8.370 nan 0.000 0.488 233 E N 0.591 120.782 120.200 -0.016 0.000 2.153 233 E HA -0.148 4.210 4.350 0.013 0.000 0.194 233 E C 1.211 177.810 176.600 -0.002 0.000 0.988 233 E CA 0.758 57.159 56.400 0.002 0.000 0.811 233 E CB -0.003 29.706 29.700 0.016 0.000 0.746 233 E HN 0.211 nan 8.360 nan 0.000 0.466 234 D N 0.696 121.072 120.400 -0.039 0.000 2.351 234 D HA -0.107 4.541 4.640 0.013 0.000 0.216 234 D C 1.585 177.794 176.300 -0.152 0.000 0.968 234 D CA 0.583 54.530 54.000 -0.089 0.000 0.899 234 D CB -0.107 40.581 40.800 -0.187 0.000 0.907 234 D HN 0.146 nan 8.370 nan 0.000 0.514 235 R N 0.456 120.903 120.500 -0.089 0.000 2.159 235 R HA -0.092 4.256 4.340 0.013 0.000 0.237 235 R C 1.293 177.694 176.300 0.169 0.000 1.131 235 R CA 0.839 56.975 56.100 0.060 0.000 0.982 235 R CB 0.076 30.416 30.300 0.067 0.000 0.868 235 R HN 0.164 nan 8.270 nan 0.000 0.453 236 E N 0.106 120.356 120.200 0.082 0.000 2.481 236 E HA 0.062 4.420 4.350 0.013 0.000 0.198 236 E C 0.113 176.739 176.600 0.044 0.000 1.027 236 E CA 0.032 56.471 56.400 0.066 0.000 0.900 236 E CB 0.606 30.329 29.700 0.039 0.000 0.993 236 E HN -0.003 nan 8.360 nan 0.000 0.482 237 S N 2.807 118.550 115.700 0.071 0.000 2.562 237 S HA 0.065 4.543 4.470 0.013 0.000 0.281 237 S C -1.583 173.015 174.600 -0.002 0.000 1.333 237 S CA -1.138 57.123 58.200 0.100 0.000 1.052 237 S CB 0.858 64.229 63.200 0.285 0.000 0.884 237 S HN -0.091 nan 8.310 nan 0.000 0.506 238 P HA 0.059 nan 4.420 nan 0.000 0.242 238 P C 0.377 177.287 177.300 -0.651 0.000 1.197 238 P CA 0.656 63.415 63.100 -0.568 0.000 0.765 238 P CB 0.042 31.198 31.700 -0.908 0.000 0.936 239 W N -2.241 119.211 121.300 0.252 0.000 3.132 239 W HA 0.204 4.873 4.660 0.014 0.000 0.364 239 W C 1.214 177.948 176.519 0.359 0.000 1.129 239 W CA -0.225 57.326 57.345 0.342 0.000 1.815 239 W CB -0.273 29.498 29.460 0.519 0.000 1.099 239 W HN 0.013 nan 8.180 nan 0.000 0.605 240 Y N 0.627 120.988 120.300 0.101 0.000 2.740 240 Y HA 0.203 4.762 4.550 0.015 0.000 0.257 240 Y C 1.351 177.226 175.900 -0.042 0.000 1.064 240 Y CA 0.133 58.177 58.100 -0.094 0.000 1.351 240 Y CB -0.367 37.805 38.460 -0.479 0.000 1.439 240 Y HN -0.269 nan 8.280 nan 0.000 0.488 241 C N 4.502 123.726 119.300 -0.126 0.000 2.305 241 C HA 0.277 4.745 4.460 0.013 0.000 0.378 241 C C 1.611 176.486 174.990 -0.191 0.000 1.047 241 C CA -0.457 58.465 59.018 -0.160 0.000 1.385 241 C CB -2.212 25.537 27.740 0.015 0.000 1.825 241 C HN 0.646 nan 8.230 nan 0.000 0.508 242 L N 3.440 124.459 121.223 -0.340 0.000 2.275 242 L HA -0.033 4.315 4.340 0.013 0.000 0.215 242 L C 1.703 178.329 176.870 -0.407 0.000 1.119 242 L CA 1.309 55.914 54.840 -0.392 0.000 0.790 242 L CB -0.539 41.268 42.059 -0.421 0.000 0.919 242 L HN 0.554 nan 8.230 nan 0.000 0.443 243 F N 0.192 120.101 119.950 -0.068 0.000 2.546 243 F HA -0.102 4.434 4.527 0.014 0.000 0.298 243 F C 1.997 177.748 175.800 -0.082 0.000 1.120 243 F CA 0.610 58.572 58.000 -0.064 0.000 1.456 243 F CB -0.734 38.245 39.000 -0.035 0.000 1.088 243 F HN 0.159 nan 8.300 nan 0.000 0.572 244 N N -0.522 118.183 118.700 0.009 0.000 2.412 244 N HA -0.053 4.695 4.740 0.013 0.000 0.184 244 N C 0.626 176.049 175.510 -0.145 0.000 1.101 244 N CA 0.181 53.200 53.050 -0.051 0.000 0.881 244 N CB -0.258 38.194 38.487 -0.058 0.000 0.969 244 N HN 0.154 nan 8.380 nan 0.000 0.459 245 N N 1.047 119.624 118.700 -0.205 0.000 2.405 245 N HA -0.031 4.717 4.740 0.013 0.000 0.269 245 N C -0.836 174.573 175.510 -0.169 0.000 1.249 245 N CA -0.139 52.752 53.050 -0.265 0.000 0.974 245 N CB 0.657 38.940 38.487 -0.340 0.000 1.204 245 N HN -0.071 nan 8.380 nan 0.000 0.565 246 D N 1.168 121.472 120.400 -0.160 0.000 2.365 246 D HA 0.140 4.788 4.640 0.013 0.000 0.237 246 D C 0.153 176.373 176.300 -0.133 0.000 1.190 246 D CA 0.061 53.981 54.000 -0.134 0.000 0.867 246 D CB -0.090 40.645 40.800 -0.108 0.000 1.050 246 D HN 0.372 nan 8.370 nan 0.000 0.491 247 L N 3.334 124.467 121.223 -0.151 0.000 2.872 247 L HA 0.127 4.475 4.340 0.013 0.000 0.245 247 L C 1.827 178.576 176.870 -0.200 0.000 1.211 247 L CA 0.004 54.767 54.840 -0.127 0.000 1.013 247 L CB 0.145 42.164 42.059 -0.067 0.000 1.326 247 L HN 0.427 nan 8.230 nan 0.000 0.525 248 T N -2.414 111.947 114.554 -0.322 0.000 3.044 248 T HA 0.137 4.495 4.350 0.013 0.000 0.250 248 T C 0.734 175.352 174.700 -0.135 0.000 1.081 248 T CA -0.282 61.528 62.100 -0.483 0.000 1.040 248 T CB 0.151 68.635 68.868 -0.640 0.000 0.962 248 T HN 0.451 nan 8.240 nan 0.000 0.506 249 R N -0.452 120.002 120.500 -0.078 0.000 2.634 249 R HA 0.387 4.735 4.340 0.013 0.000 0.263 249 R C -1.653 174.647 176.300 0.000 0.000 1.060 249 R CA -0.543 55.547 56.100 -0.015 0.000 0.898 249 R CB 0.106 30.400 30.300 -0.010 0.000 1.253 249 R HN -0.089 nan 8.270 nan 0.000 0.461 250 D N 0.308 120.721 120.400 0.023 0.000 2.772 250 D HA -0.114 4.534 4.640 0.013 0.000 0.233 250 D C -0.531 175.792 176.300 0.039 0.000 1.143 250 D CA 0.990 55.011 54.000 0.036 0.000 0.700 250 D CB -1.046 39.778 40.800 0.040 0.000 1.076 250 D HN 0.301 nan 8.370 nan 0.000 0.430 251 V N 0.753 120.688 119.914 0.036 0.000 2.383 251 V HA 0.287 4.415 4.120 0.013 0.000 0.275 251 V C -1.605 174.530 176.094 0.068 0.000 1.036 251 V CA -1.274 61.049 62.300 0.039 0.000 0.889 251 V CB 1.433 33.266 31.823 0.017 0.000 0.985 251 V HN -0.090 nan 8.190 nan 0.000 0.459 252 P HA 0.188 nan 4.420 nan 0.000 0.270 252 P C -2.650 174.739 177.300 0.147 0.000 1.223 252 P CA -1.232 61.941 63.100 0.122 0.000 0.785 252 P CB -0.259 31.538 31.700 0.161 0.000 0.923 253 P HA -0.018 nan 4.420 nan 0.000 0.261 253 P C -0.647 176.873 177.300 0.365 0.000 1.183 253 P CA 0.572 63.847 63.100 0.292 0.000 0.761 253 P CB 0.032 31.895 31.700 0.273 0.000 0.785 254 C N 4.699 124.150 119.300 0.253 0.000 2.322 254 C HA 0.453 4.921 4.460 0.013 0.000 0.324 254 C C -0.075 174.736 174.990 -0.298 0.000 1.284 254 C CA -0.394 58.630 59.018 0.010 0.000 1.606 254 C CB -0.444 27.271 27.740 -0.042 0.000 2.251 254 C HN 0.521 nan 8.230 nan 0.000 0.502 255 F N 5.008 124.439 119.950 -0.865 0.000 2.371 255 F HA 0.661 5.198 4.527 0.016 0.000 0.363 255 F C -0.339 175.105 175.800 -0.594 0.000 1.122 255 F CA -0.736 56.616 58.000 -1.079 0.000 1.129 255 F CB 0.204 38.362 39.000 -1.403 0.000 1.173 255 F HN 0.475 nan 8.300 nan 0.000 0.489 256 I N 6.955 126.984 120.570 -0.902 0.000 2.359 256 I HA 0.464 4.642 4.170 0.013 0.000 0.284 256 I C -0.294 175.362 176.117 -0.768 0.000 1.018 256 I CA -0.648 60.304 61.300 -0.581 0.000 1.173 256 I CB 1.120 39.018 38.000 -0.170 0.000 1.326 256 I HN 0.731 nan 8.210 nan 0.000 0.462 257 A N 5.046 127.449 122.820 -0.695 0.000 2.317 257 A HA 0.820 5.148 4.320 0.013 0.000 0.327 257 A C -0.017 177.567 177.584 0.000 0.000 1.178 257 A CA -0.397 51.415 52.037 -0.375 0.000 0.817 257 A CB 1.040 19.950 19.000 -0.151 0.000 1.189 257 A HN 0.686 nan 8.150 nan 0.000 0.489 258 S N 0.834 116.587 115.700 0.087 0.000 2.634 258 S HA 0.860 5.338 4.470 0.013 0.000 0.296 258 S C -0.304 174.548 174.600 0.420 0.000 1.104 258 S CA -0.176 58.191 58.200 0.279 0.000 0.920 258 S CB 1.802 65.135 63.200 0.221 0.000 1.111 258 S HN 1.866 nan 8.310 nan 0.000 0.493 259 A N 0.514 123.579 122.820 0.409 0.000 2.304 259 A HA 0.547 4.875 4.320 0.013 0.000 0.323 259 A C 0.863 178.475 177.584 0.046 0.000 1.195 259 A CA -0.608 51.594 52.037 0.276 0.000 0.826 259 A CB 0.577 19.760 19.000 0.305 0.000 1.184 259 A HN 1.082 nan 8.150 nan 0.000 0.496 260 E N 1.789 121.898 120.200 -0.153 0.000 2.058 260 E HA -0.180 4.178 4.350 0.013 0.000 0.194 260 E C -0.253 175.899 176.600 -0.747 0.000 0.997 260 E CA 1.608 57.722 56.400 -0.477 0.000 0.801 260 E CB -0.108 29.130 29.700 -0.769 0.000 0.746 260 E HN 0.706 nan 8.360 nan 0.000 0.450 261 F N 0.912 120.680 119.950 -0.302 0.000 2.986 261 F HA 0.254 4.791 4.527 0.017 0.000 0.297 261 F C -0.174 175.331 175.800 -0.491 0.000 1.210 261 F CA -0.497 57.036 58.000 -0.778 0.000 1.346 261 F CB 0.404 39.064 39.000 -0.567 0.000 1.007 261 F HN -0.151 nan 8.300 nan 0.000 0.512 262 D N 1.661 122.012 120.400 -0.082 0.000 2.256 262 D HA 0.243 4.891 4.640 0.013 0.000 0.240 262 D C -1.689 174.807 176.300 0.327 0.000 1.062 262 D CA -2.678 51.423 54.000 0.169 0.000 0.832 262 D CB 2.318 43.257 40.800 0.232 0.000 1.135 262 D HN -0.092 nan 8.370 nan 0.000 0.484 263 P HA -0.104 nan 4.420 nan 0.000 0.221 263 P C 1.384 178.812 177.300 0.214 0.000 1.145 263 P CA 0.761 64.052 63.100 0.319 0.000 0.795 263 P CB 0.369 32.179 31.700 0.183 0.000 0.775 264 L N -1.110 120.216 121.223 0.173 0.000 2.599 264 L HA 0.054 4.402 4.340 0.013 0.000 0.230 264 L C 2.486 179.485 176.870 0.215 0.000 1.141 264 L CA 0.106 55.040 54.840 0.156 0.000 0.877 264 L CB -0.643 41.492 42.059 0.127 0.000 1.009 264 L HN -0.085 nan 8.230 nan 0.000 0.447 265 I N 0.459 121.181 120.570 0.255 0.000 2.208 265 I HA -0.335 3.843 4.170 0.013 0.000 0.245 265 I C 1.904 178.160 176.117 0.232 0.000 1.097 265 I CA 1.628 63.087 61.300 0.264 0.000 1.363 265 I CB 0.089 38.243 38.000 0.257 0.000 1.051 265 I HN 0.272 nan 8.210 nan 0.000 0.413 266 D N 0.914 121.423 120.400 0.182 0.000 2.182 266 D HA -0.198 4.450 4.640 0.013 0.000 0.201 266 D C 1.686 178.069 176.300 0.138 0.000 0.986 266 D CA 1.366 55.438 54.000 0.119 0.000 0.847 266 D CB -0.352 40.487 40.800 0.064 0.000 0.942 266 D HN 0.479 nan 8.370 nan 0.000 0.467 267 D N -0.551 119.974 120.400 0.207 0.000 2.117 267 D HA -0.079 4.569 4.640 0.013 0.000 0.197 267 D C 2.041 178.643 176.300 0.503 0.000 0.987 267 D CA 1.000 55.215 54.000 0.360 0.000 0.829 267 D CB -0.050 40.928 40.800 0.297 0.000 0.961 267 D HN -0.010 nan 8.370 nan 0.000 0.460 268 S N -0.277 115.675 115.700 0.419 0.000 2.368 268 S HA -0.059 4.419 4.470 0.013 0.000 0.224 268 S C 1.840 176.595 174.600 0.258 0.000 1.029 268 S CA 0.654 59.110 58.200 0.426 0.000 0.988 268 S CB -0.012 63.455 63.200 0.445 0.000 0.838 268 S HN 0.221 nan 8.310 nan 0.000 0.462 269 R N 0.518 121.104 120.500 0.143 0.000 2.081 269 R HA -0.048 4.300 4.340 0.013 0.000 0.235 269 R C 2.285 178.566 176.300 -0.033 0.000 1.131 269 R CA 1.137 57.197 56.100 -0.067 0.000 0.960 269 R CB -0.593 29.672 30.300 -0.058 0.000 0.856 269 R HN 0.271 nan 8.270 nan 0.000 0.436 270 L N 1.078 122.304 121.223 0.004 0.000 2.056 270 L HA -0.121 4.227 4.340 0.013 0.000 0.207 270 L C 2.090 179.001 176.870 0.068 0.000 1.078 270 L CA 1.417 56.204 54.840 -0.088 0.000 0.749 270 L CB -0.591 41.245 42.059 -0.371 0.000 0.901 270 L HN 0.107 nan 8.230 nan 0.000 0.433 271 L N -0.629 120.760 121.223 0.278 0.000 2.012 271 L HA -0.278 4.070 4.340 0.013 0.000 0.210 271 L C 2.650 179.591 176.870 0.119 0.000 1.073 271 L CA 2.337 57.322 54.840 0.243 0.000 0.748 271 L CB -1.077 40.984 42.059 0.003 0.000 0.891 271 L HN 0.577 nan 8.230 nan 0.000 0.431 272 H N -0.896 118.161 119.070 -0.022 0.000 2.289 272 H HA -0.217 4.343 4.556 0.006 0.000 0.296 272 H C 2.072 177.360 175.328 -0.066 0.000 1.091 272 H CA 2.171 58.176 56.048 -0.071 0.000 1.274 272 H CB 0.143 29.772 29.762 -0.222 0.000 1.364 272 H HN 0.542 nan 8.280 nan 0.000 0.490 273 Q N -0.399 119.254 119.800 -0.245 0.000 2.167 273 Q HA -0.089 4.259 4.340 0.013 0.000 0.202 273 Q C 2.319 178.231 176.000 -0.146 0.000 0.970 273 Q CA 1.744 57.370 55.803 -0.295 0.000 0.855 273 Q CB 0.154 28.760 28.738 -0.220 0.000 0.911 273 Q HN 0.477 nan 8.270 nan 0.000 0.438 274 T N 1.380 115.913 114.554 -0.036 0.000 2.737 274 T HA -0.080 4.278 4.350 0.013 0.000 0.265 274 T C 1.879 176.647 174.700 0.113 0.000 1.038 274 T CA 0.829 62.967 62.100 0.064 0.000 1.144 274 T CB -0.175 68.774 68.868 0.135 0.000 0.866 274 T HN 0.170 nan 8.240 nan 0.000 0.434 275 L N 0.780 122.043 121.223 0.068 0.000 2.046 275 L HA -0.143 4.205 4.340 0.013 0.000 0.208 275 L C 2.928 179.828 176.870 0.050 0.000 1.077 275 L CA 1.387 56.275 54.840 0.080 0.000 0.747 275 L CB -0.635 41.465 42.059 0.069 0.000 0.896 275 L HN 0.320 nan 8.230 nan 0.000 0.432 276 Q N -0.196 119.578 119.800 -0.044 0.000 2.124 276 Q HA -0.201 4.147 4.340 0.013 0.000 0.202 276 Q C 2.386 178.329 176.000 -0.095 0.000 0.977 276 Q CA 1.571 57.321 55.803 -0.088 0.000 0.850 276 Q CB -0.266 28.332 28.738 -0.232 0.000 0.901 276 Q HN 0.568 nan 8.270 nan 0.000 0.429 277 A N 0.390 123.132 122.820 -0.131 0.000 2.070 277 A HA -0.162 4.166 4.320 0.013 0.000 0.220 277 A C 1.089 178.409 177.584 -0.440 0.000 1.159 277 A CA 1.123 53.000 52.037 -0.267 0.000 0.656 277 A CB -0.244 18.577 19.000 -0.298 0.000 0.800 277 A HN 0.381 nan 8.150 nan 0.000 0.453 278 H N -1.838 117.217 119.070 -0.025 0.000 2.581 278 H HA 0.223 4.788 4.556 0.014 0.000 0.275 278 H C -0.157 175.169 175.328 -0.003 0.000 1.126 278 H CA 0.219 56.260 56.048 -0.012 0.000 1.097 278 H CB 0.439 30.196 29.762 -0.008 0.000 1.626 278 H HN 0.493 nan 8.280 nan 0.000 0.565 279 Q N 0.702 120.534 119.800 0.053 0.000 2.461 279 Q HA -0.192 4.156 4.340 0.013 0.000 0.273 279 Q C -0.242 175.799 176.000 0.069 0.000 1.163 279 Q CA 0.504 56.335 55.803 0.046 0.000 0.929 279 Q CB -1.200 27.558 28.738 0.034 0.000 1.334 279 Q HN 0.414 nan 8.270 nan 0.000 0.499 280 Q N 0.770 120.621 119.800 0.086 0.000 2.261 280 Q HA 0.359 4.707 4.340 0.013 0.000 0.252 280 Q C -2.036 174.021 176.000 0.095 0.000 0.915 280 Q CA -1.936 53.918 55.803 0.085 0.000 0.915 280 Q CB 0.548 29.335 28.738 0.081 0.000 1.204 280 Q HN 0.104 nan 8.270 nan 0.000 0.421 281 P HA 0.103 nan 4.420 nan 0.000 0.271 281 P C -0.497 176.921 177.300 0.196 0.000 1.226 281 P CA -0.065 63.116 63.100 0.136 0.000 0.765 281 P CB 0.366 32.137 31.700 0.119 0.000 0.835 282 C N 0.622 120.062 119.300 0.233 0.000 3.292 282 C HA 0.616 5.084 4.460 0.013 0.000 0.338 282 C C -1.340 173.811 174.990 0.268 0.000 1.323 282 C CA -0.843 58.328 59.018 0.256 0.000 1.232 282 C CB 1.401 29.250 27.740 0.182 0.000 1.517 282 C HN 0.580 nan 8.230 nan 0.000 0.470 283 E N 0.158 120.463 120.200 0.176 0.000 2.263 283 E HA 0.491 4.849 4.350 0.013 0.000 0.268 283 E C -2.061 174.426 176.600 -0.188 0.000 0.884 283 E CA -0.282 56.180 56.400 0.103 0.000 0.766 283 E CB 2.526 32.421 29.700 0.325 0.000 1.196 283 E HN 0.674 nan 8.360 nan 0.000 0.416 284 Y N 3.025 123.069 120.300 -0.426 0.000 2.377 284 Y HA 0.541 5.094 4.550 0.005 0.000 0.339 284 Y C -0.637 175.011 175.900 -0.420 0.000 1.011 284 Y CA -0.290 57.447 58.100 -0.605 0.000 1.093 284 Y CB 1.200 38.980 38.460 -1.133 0.000 1.201 284 Y HN 0.478 nan 8.280 nan 0.000 0.455 288 P HA 0.236 nan 4.420 nan 0.000 0.271 288 P C 0.864 178.133 177.300 -0.053 0.000 1.218 288 P CA 1.112 64.160 63.100 -0.087 0.000 0.780 288 P CB 1.235 32.904 31.700 -0.051 0.000 0.901 289 G N 1.127 109.938 108.800 0.019 0.000 2.153 289 G HA2 -0.195 3.773 3.960 0.013 0.000 0.252 289 G HA3 -0.195 3.773 3.960 0.013 0.000 0.252 289 G C 0.234 175.184 174.900 0.083 0.000 0.994 289 G CA 0.519 45.714 45.100 0.158 0.000 0.698 289 G HN 0.919 nan 8.290 nan 0.000 0.521 290 T N -1.508 113.036 114.554 -0.017 0.000 2.945 290 T HA 0.790 5.148 4.350 0.013 0.000 0.286 290 T C 0.359 175.091 174.700 0.053 0.000 1.025 290 T CA -0.995 61.035 62.100 -0.117 0.000 1.039 290 T CB 2.535 71.057 68.868 -0.576 0.000 1.068 290 T HN 0.413 nan 8.240 nan 0.000 0.497 291 L N 0.918 122.199 121.223 0.098 0.000 2.387 291 L HA 0.462 4.810 4.340 0.013 0.000 0.266 291 L C 0.719 177.686 176.870 0.162 0.000 1.059 291 L CA -1.416 53.531 54.840 0.178 0.000 0.801 291 L CB 0.737 42.931 42.059 0.225 0.000 1.223 291 L HN 0.810 nan 8.230 nan 0.000 0.456 292 H N 1.328 120.402 119.070 0.007 0.000 2.998 292 H HA 0.128 4.692 4.556 0.012 0.000 0.353 292 H C 0.728 175.854 175.328 -0.336 0.000 1.099 292 H CA 0.879 56.774 56.048 -0.255 0.000 1.393 292 H CB 0.618 30.314 29.762 -0.110 0.000 1.343 292 H HN 0.735 nan 8.280 nan 0.000 0.609 293 A N 3.208 125.162 122.820 -1.445 0.000 3.080 293 A HA -0.290 4.038 4.320 0.013 0.000 0.254 293 A C 1.483 178.764 177.584 -0.506 0.000 1.277 293 A CA 1.294 52.883 52.037 -0.747 0.000 1.065 293 A CB -3.080 15.809 19.000 -0.185 0.000 1.160 293 A HN 0.910 nan 8.150 nan 0.000 0.886 294 F N -0.986 118.690 119.950 -0.457 0.000 2.451 294 F HA 0.188 4.724 4.527 0.015 0.000 0.299 294 F C 1.418 177.005 175.800 -0.355 0.000 1.101 294 F CA 1.299 59.151 58.000 -0.246 0.000 1.436 294 F CB -0.522 38.461 39.000 -0.028 0.000 1.074 294 F HN 0.249 nan 8.300 nan 0.000 0.553 295 L N 0.378 121.097 121.223 -0.840 0.000 2.127 295 L HA -0.230 4.118 4.340 0.013 0.000 0.211 295 L C 2.537 178.995 176.870 -0.687 0.000 1.089 295 L CA 1.209 55.558 54.840 -0.819 0.000 0.757 295 L CB -1.046 40.446 42.059 -0.946 0.000 0.899 295 L HN 0.327 nan 8.230 nan 0.000 0.434 296 H N -1.206 117.387 119.070 -0.794 0.000 2.545 296 H HA -0.098 4.466 4.556 0.013 0.000 0.282 296 H C 0.796 175.727 175.328 -0.662 0.000 1.020 296 H CA 0.958 56.533 56.048 -0.788 0.000 1.243 296 H CB 0.154 29.319 29.762 -0.996 0.000 1.377 296 H HN 0.365 nan 8.280 nan 0.000 0.581 297 Y N 0.654 120.772 120.300 -0.302 0.000 2.645 297 Y HA 0.052 4.609 4.550 0.012 0.000 0.307 297 Y C 2.132 178.002 175.900 -0.049 0.000 1.151 297 Y CA -0.296 57.590 58.100 -0.356 0.000 1.291 297 Y CB -0.205 37.953 38.460 -0.503 0.000 1.135 297 Y HN 0.133 nan 8.280 nan 0.000 0.523 298 S N -0.694 115.040 115.700 0.057 0.000 2.419 298 S HA -0.132 4.346 4.470 0.013 0.000 0.235 298 S C 1.234 175.897 174.600 0.104 0.000 1.019 298 S CA 0.322 58.557 58.200 0.059 0.000 0.982 298 S CB -0.131 63.060 63.200 -0.016 0.000 0.789 298 S HN 0.390 nan 8.310 nan 0.000 0.490 303 I N 2.102 122.724 120.570 0.087 0.000 2.493 303 I HA -0.037 4.141 4.170 0.013 0.000 0.254 303 I C 2.498 178.716 176.117 0.167 0.000 1.160 303 I CA 1.492 62.860 61.300 0.114 0.000 1.445 303 I CB -0.140 37.895 38.000 0.058 0.000 1.086 303 I HN 0.383 nan 8.210 nan 0.000 0.433 304 A N 0.012 122.950 122.820 0.198 0.000 1.898 304 A HA -0.298 4.030 4.320 0.013 0.000 0.216 304 A C 1.973 179.553 177.584 -0.007 0.000 1.181 304 A CA 2.180 54.314 52.037 0.162 0.000 0.620 304 A CB -0.782 18.280 19.000 0.103 0.000 0.819 304 A HN 0.534 nan 8.150 nan 0.000 0.442 305 D N -0.369 120.046 120.400 0.026 0.000 2.144 305 D HA -0.141 4.507 4.640 0.013 0.000 0.200 305 D C 1.212 177.510 176.300 -0.004 0.000 0.978 305 D CA 1.396 55.409 54.000 0.021 0.000 0.833 305 D CB -0.084 40.747 40.800 0.053 0.000 0.961 305 D HN 0.351 nan 8.370 nan 0.000 0.470 306 D N -0.147 120.275 120.400 0.038 0.000 2.117 306 D HA -0.125 4.523 4.640 0.013 0.000 0.197 306 D C 1.977 178.356 176.300 0.132 0.000 0.987 306 D CA 1.321 55.368 54.000 0.078 0.000 0.829 306 D CB -0.493 40.405 40.800 0.164 0.000 0.961 306 D HN 0.320 nan 8.370 nan 0.000 0.460 307 A N 0.426 123.286 122.820 0.067 0.000 1.930 307 A HA -0.084 4.244 4.320 0.013 0.000 0.217 307 A C 2.369 180.103 177.584 0.250 0.000 1.175 307 A CA 0.768 52.847 52.037 0.070 0.000 0.627 307 A CB -0.657 18.146 19.000 -0.330 0.000 0.815 307 A HN 0.192 nan 8.150 nan 0.000 0.443 308 L N -0.863 120.352 121.223 -0.012 0.000 2.056 308 L HA -0.226 4.121 4.340 0.013 0.000 0.207 308 L C 2.894 179.821 176.870 0.095 0.000 1.078 308 L CA 1.441 56.275 54.840 -0.010 0.000 0.749 308 L CB -0.561 41.447 42.059 -0.086 0.000 0.901 308 L HN 0.464 nan 8.230 nan 0.000 0.433 309 Q N -0.272 119.487 119.800 -0.069 0.000 2.119 309 Q HA -0.198 4.150 4.340 0.013 0.000 0.201 309 Q C 1.732 177.689 176.000 -0.071 0.000 0.972 309 Q CA 1.314 56.980 55.803 -0.228 0.000 0.847 309 Q CB -0.101 28.370 28.738 -0.444 0.000 0.903 309 Q HN 0.511 nan 8.270 nan 0.000 0.433 310 D N 0.012 120.428 120.400 0.026 0.000 2.117 310 D HA -0.111 4.537 4.640 0.013 0.000 0.197 310 D C 1.883 177.951 176.300 -0.386 0.000 0.987 310 D CA 1.442 55.446 54.000 0.006 0.000 0.829 310 D CB -0.459 40.529 40.800 0.312 0.000 0.961 310 D HN 0.358 nan 8.370 nan 0.000 0.460 311 G N 0.799 109.302 108.800 -0.495 0.000 2.418 311 G HA2 -0.164 3.804 3.960 0.013 0.000 0.217 311 G HA3 -0.164 3.804 3.960 0.013 0.000 0.217 311 G C 1.733 176.513 174.900 -0.199 0.000 1.158 311 G CA 1.236 45.824 45.100 -0.853 0.000 0.771 311 G HN 0.389 nan 8.290 nan 0.000 0.545 312 A N 0.761 123.591 122.820 0.017 0.000 1.908 312 A HA -0.037 4.291 4.320 0.013 0.000 0.218 312 A C 2.418 180.077 177.584 0.124 0.000 1.181 312 A CA 1.706 53.806 52.037 0.105 0.000 0.627 312 A CB -0.427 18.655 19.000 0.137 0.000 0.818 312 A HN 0.345 nan 8.150 nan 0.000 0.445 313 R N -2.160 118.366 120.500 0.043 0.000 2.096 313 R HA -0.101 4.247 4.340 0.013 0.000 0.235 313 R C 1.981 178.331 176.300 0.082 0.000 1.127 313 R CA 1.518 57.649 56.100 0.051 0.000 0.968 313 R CB -0.420 29.892 30.300 0.020 0.000 0.861 313 R HN 0.643 nan 8.270 nan 0.000 0.440 314 F N 0.693 120.582 119.950 -0.101 0.000 2.102 314 F HA -0.128 4.407 4.527 0.012 0.000 0.298 314 F C 1.048 176.863 175.800 0.024 0.000 1.105 314 F CA 0.797 58.762 58.000 -0.059 0.000 1.239 314 F CB -0.203 38.698 39.000 -0.164 0.000 0.991 314 F HN -0.134 nan 8.300 nan 0.000 0.474 321 T N 0.000 114.496 114.554 -0.097 0.000 3.816 321 T HA 0.000 4.358 4.350 0.013 0.000 0.228 321 T CA 0.000 62.049 62.100 -0.085 0.000 1.349 321 T CB 0.000 68.821 68.868 -0.079 0.000 0.612 321 T HN 0.000 nan 8.240 nan 0.000 0.658