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 2pif_1_A DATA FIRST_RESID 7 DATA SEQUENCE ARQSAIAAAR EARGTYRNGL VTPTAGVAPG XTQANLIALP RDWAYDFLLY DATA SEQUENCE AQRNPKACPI LDVSDAGSPT TLLAEGSDLR TDIPXYRIWR DGKLAEEVSD DATA SEQUENCE ATQAWAEHDD XVAFLIGCSF TFETPLQEAG IEVRHITDGC NVPXYRTNRA DATA SEQUENCE CRPAGRLHGE XVVSXRPIPA DRVAEASAIS GRXXXXHGAP VHIGEPGRLG DATA SEQUENCE INDLSRPDFG DAVSIKPGEV PVFWACGVTP QAAVXASGVP FAITHSPGYX DATA SEQUENCE FITDVP 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.578 177.584 -0.010 0.000 1.274 7 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 7 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 8 R N 0.256 120.752 120.500 -0.007 0.000 2.120 8 R HA -0.156 4.184 4.340 0.000 0.000 0.234 8 R C 1.853 178.147 176.300 -0.010 0.000 1.123 8 R CA 2.454 58.549 56.100 -0.007 0.000 0.975 8 R CB -0.136 30.162 30.300 -0.003 0.000 0.866 8 R HN 0.796 nan 8.270 nan 0.000 0.446 9 Q N -0.406 119.388 119.800 -0.009 0.000 2.084 9 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 9 Q C 1.839 177.830 176.000 -0.016 0.000 0.978 9 Q CA 2.222 58.018 55.803 -0.011 0.000 0.844 9 Q CB 0.128 28.861 28.738 -0.009 0.000 0.898 9 Q HN 0.293 nan 8.270 nan 0.000 0.426 10 S N -0.214 115.476 115.700 -0.017 0.000 2.387 10 S HA -0.047 4.423 4.470 0.000 0.000 0.226 10 S C 1.898 176.482 174.600 -0.027 0.000 1.026 10 S CA 0.700 58.887 58.200 -0.021 0.000 0.972 10 S CB -0.291 62.897 63.200 -0.020 0.000 0.814 10 S HN 0.559 nan 8.310 nan 0.000 0.477 11 A N 2.039 124.844 122.820 -0.025 0.000 1.908 11 A HA -0.078 4.242 4.320 0.000 0.000 0.218 11 A C 1.957 179.519 177.584 -0.036 0.000 1.181 11 A CA 1.174 53.193 52.037 -0.031 0.000 0.627 11 A CB -0.619 18.365 19.000 -0.027 0.000 0.818 11 A HN 0.424 nan 8.150 nan 0.000 0.445 12 I N -0.152 120.400 120.570 -0.030 0.000 2.315 12 I HA -0.216 3.954 4.170 0.000 0.000 0.248 12 I C 2.922 179.016 176.117 -0.039 0.000 1.117 12 I CA 1.359 62.639 61.300 -0.032 0.000 1.404 12 I CB -1.658 36.329 38.000 -0.021 0.000 1.071 12 I HN 0.367 nan 8.210 nan 0.000 0.419 13 A N 1.309 124.108 122.820 -0.035 0.000 1.883 13 A HA -0.148 4.173 4.320 0.000 0.000 0.217 13 A C 2.580 180.134 177.584 -0.051 0.000 1.186 13 A CA 2.149 54.163 52.037 -0.038 0.000 0.624 13 A CB -0.873 18.107 19.000 -0.032 0.000 0.822 13 A HN 0.410 nan 8.150 nan 0.000 0.444 14 A N -0.451 122.338 122.820 -0.052 0.000 2.024 14 A HA 0.160 4.481 4.320 0.000 0.000 0.220 14 A C 2.399 179.936 177.584 -0.078 0.000 1.164 14 A CA 2.050 54.050 52.037 -0.062 0.000 0.643 14 A CB -0.794 18.173 19.000 -0.054 0.000 0.806 14 A HN 1.014 nan 8.150 nan 0.000 0.451 15 A N -0.274 122.501 122.820 -0.075 0.000 1.872 15 A HA -0.072 4.248 4.320 0.000 0.000 0.214 15 A C 2.231 179.753 177.584 -0.103 0.000 1.187 15 A CA 1.204 53.185 52.037 -0.093 0.000 0.614 15 A CB -0.409 18.535 19.000 -0.092 0.000 0.826 15 A HN 0.497 nan 8.150 nan 0.000 0.442 16 R N -0.337 120.115 120.500 -0.080 0.000 2.120 16 R HA -0.090 4.250 4.340 0.000 0.000 0.234 16 R C 1.967 178.213 176.300 -0.090 0.000 1.123 16 R CA 1.222 57.280 56.100 -0.071 0.000 0.975 16 R CB -0.208 30.064 30.300 -0.046 0.000 0.866 16 R HN 0.537 nan 8.270 nan 0.000 0.446 17 E N 0.778 120.919 120.200 -0.100 0.000 2.031 17 E HA -0.159 4.191 4.350 0.000 0.000 0.193 17 E C 2.063 178.543 176.600 -0.201 0.000 0.994 17 E CA 1.363 57.690 56.400 -0.121 0.000 0.800 17 E CB -0.358 29.281 29.700 -0.102 0.000 0.752 17 E HN 0.288 nan 8.360 nan 0.000 0.447 18 A N 2.488 125.169 122.820 -0.232 0.000 1.851 18 A HA -0.249 4.071 4.320 0.000 0.000 0.216 18 A C 2.184 179.333 177.584 -0.726 0.000 1.195 18 A CA 2.467 54.247 52.037 -0.429 0.000 0.622 18 A CB -0.784 18.089 19.000 -0.212 0.000 0.831 18 A HN 0.336 nan 8.150 nan 0.000 0.444 19 R N -0.417 119.906 120.500 -0.295 0.000 2.285 19 R HA 0.036 4.376 4.340 0.000 0.000 0.213 19 R C 1.883 178.127 176.300 -0.095 0.000 1.068 19 R CA 1.178 57.243 56.100 -0.057 0.000 1.004 19 R CB -0.808 29.522 30.300 0.050 0.000 0.873 19 R HN 0.374 nan 8.270 nan 0.000 0.467 20 G N 1.043 109.744 108.800 -0.164 0.000 2.403 20 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 20 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 20 G C 1.238 176.064 174.900 -0.122 0.000 1.154 20 G CA 1.029 46.069 45.100 -0.101 0.000 0.784 20 G HN 0.354 nan 8.290 nan 0.000 0.538 21 T N 0.609 115.007 114.554 -0.261 0.000 2.777 21 T HA -0.116 4.234 4.350 0.000 0.000 0.266 21 T C 2.091 176.727 174.700 -0.107 0.000 1.040 21 T CA 1.162 63.123 62.100 -0.231 0.000 1.141 21 T CB -0.381 68.270 68.868 -0.361 0.000 0.868 21 T HN 0.326 nan 8.240 nan 0.000 0.444 22 Y N 1.515 121.828 120.300 0.022 0.000 2.293 22 Y HA 0.072 4.623 4.550 0.000 0.000 0.291 22 Y C 2.594 178.532 175.900 0.062 0.000 1.137 22 Y CA -0.089 58.037 58.100 0.043 0.000 1.202 22 Y CB -0.674 37.812 38.460 0.042 0.000 0.990 22 Y HN 0.108 nan 8.280 nan 0.000 0.537 23 R N 0.988 121.589 120.500 0.169 0.000 2.115 23 R HA -0.122 4.218 4.340 0.000 0.000 0.230 23 R C 0.785 177.137 176.300 0.088 0.000 1.111 23 R CA 1.588 57.762 56.100 0.123 0.000 0.976 23 R CB -0.380 29.964 30.300 0.072 0.000 0.870 23 R HN 0.466 nan 8.270 nan 0.000 0.445 24 N N -0.882 117.857 118.700 0.064 0.000 2.370 24 N HA 0.093 4.833 4.740 0.000 0.000 0.198 24 N C 0.448 175.998 175.510 0.066 0.000 1.156 24 N CA 0.321 53.399 53.050 0.046 0.000 0.839 24 N CB 0.930 39.425 38.487 0.014 0.000 0.989 24 N HN 0.434 nan 8.380 nan 0.000 0.468 25 G N 0.955 109.818 108.800 0.105 0.000 2.195 25 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 25 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 25 G C 0.081 175.058 174.900 0.130 0.000 0.984 25 G CA -0.281 44.885 45.100 0.110 0.000 0.633 25 G HN 0.274 nan 8.290 nan 0.000 0.525 26 L N 1.454 122.770 121.223 0.154 0.000 2.525 26 L HA 0.511 4.851 4.340 0.000 0.000 0.278 26 L C 0.287 177.312 176.870 0.258 0.000 1.218 26 L CA 0.289 55.240 54.840 0.185 0.000 0.878 26 L CB 1.137 43.297 42.059 0.168 0.000 1.127 26 L HN 0.248 nan 8.230 nan 0.000 0.492 27 V N 5.379 125.408 119.914 0.192 0.000 2.340 27 V HA 0.510 4.630 4.120 0.000 0.000 0.277 27 V C -0.056 176.171 176.094 0.222 0.000 1.017 27 V CA -0.226 62.186 62.300 0.186 0.000 0.820 27 V CB 0.967 32.855 31.823 0.108 0.000 1.028 27 V HN 0.939 nan 8.190 nan 0.000 0.436 28 T N 5.847 120.531 114.554 0.217 0.000 2.932 28 T HA 0.547 4.897 4.350 0.000 0.000 0.318 28 T C -2.993 171.608 174.700 -0.164 0.000 1.265 28 T CA -1.433 60.725 62.100 0.097 0.000 1.036 28 T CB 2.477 71.412 68.868 0.112 0.000 1.209 28 T HN 0.302 nan 8.240 nan 0.000 0.484 29 P HA 0.118 nan 4.420 nan 0.000 0.266 29 P C 0.816 177.928 177.300 -0.312 0.000 1.193 29 P CA 0.076 62.791 63.100 -0.642 0.000 0.770 29 P CB 0.432 31.845 31.700 -0.478 0.000 0.836 30 T N -1.468 112.903 114.554 -0.304 0.000 3.107 30 T HA 0.231 4.581 4.350 0.000 0.000 0.249 30 T C 0.850 175.483 174.700 -0.111 0.000 1.096 30 T CA -0.138 61.871 62.100 -0.151 0.000 1.012 30 T CB -0.349 68.420 68.868 -0.165 0.000 0.977 30 T HN 0.442 nan 8.240 nan 0.000 0.527 31 A N 1.321 124.061 122.820 -0.134 0.000 2.540 31 A HA 0.481 4.801 4.320 0.000 0.000 0.264 31 A C 1.640 179.188 177.584 -0.061 0.000 1.080 31 A CA 0.241 52.226 52.037 -0.087 0.000 0.776 31 A CB -1.424 17.534 19.000 -0.069 0.000 1.011 31 A HN 1.505 nan 8.150 nan 0.000 0.514 32 G N 1.721 110.486 108.800 -0.059 0.000 2.246 32 G HA2 -0.199 3.762 3.960 0.000 0.000 0.273 32 G HA3 -0.199 3.762 3.960 0.000 0.000 0.273 32 G C 0.623 175.497 174.900 -0.042 0.000 1.055 32 G CA 0.294 45.362 45.100 -0.052 0.000 0.851 32 G HN 1.160 nan 8.290 nan 0.000 0.500 33 V N -0.788 119.105 119.914 -0.036 0.000 2.599 33 V HA 0.446 4.567 4.120 0.000 0.000 0.245 33 V C 1.794 177.870 176.094 -0.030 0.000 1.046 33 V CA 2.240 64.530 62.300 -0.016 0.000 1.065 33 V CB 0.357 32.200 31.823 0.034 0.000 0.703 33 V HN 1.463 nan 8.190 nan 0.000 0.464 34 A N 0.578 123.373 122.820 -0.041 0.000 2.943 34 A HA 0.651 4.971 4.320 0.000 0.000 0.327 34 A C -2.628 174.925 177.584 -0.052 0.000 1.141 34 A CA -1.132 50.875 52.037 -0.049 0.000 0.773 34 A CB -0.031 18.935 19.000 -0.057 0.000 1.143 34 A HN 0.279 nan 8.150 nan 0.000 0.463 35 P HA 0.336 nan 4.420 nan 0.000 0.261 35 P C 0.899 178.170 177.300 -0.048 0.000 1.165 35 P CA 2.245 65.314 63.100 -0.051 0.000 0.759 35 P CB 0.459 32.132 31.700 -0.045 0.000 0.772 39 Q N 1.110 120.878 119.800 -0.054 0.000 2.309 39 Q HA 0.828 5.169 4.340 0.000 0.000 0.264 39 Q C -0.633 175.359 176.000 -0.014 0.000 1.008 39 Q CA -1.106 54.663 55.803 -0.057 0.000 0.853 39 Q CB 2.721 31.402 28.738 -0.095 0.000 1.314 39 Q HN 0.810 nan 8.270 nan 0.000 0.448 40 A N 2.554 125.401 122.820 0.045 0.000 2.384 40 A HA 0.583 4.903 4.320 0.000 0.000 0.312 40 A C -0.686 176.855 177.584 -0.071 0.000 1.113 40 A CA -0.818 51.252 52.037 0.055 0.000 0.779 40 A CB 1.193 20.298 19.000 0.174 0.000 1.307 40 A HN 0.749 nan 8.150 nan 0.000 0.436 41 N N -0.454 118.191 118.700 -0.092 0.000 2.476 41 N HA 0.576 5.316 4.740 0.000 0.000 0.275 41 N C -1.161 174.363 175.510 0.024 0.000 1.190 41 N CA -0.235 52.668 53.050 -0.244 0.000 0.977 41 N CB 1.842 40.364 38.487 0.060 0.000 1.200 41 N HN 0.588 nan 8.380 nan 0.000 0.515 42 L N 0.628 122.001 121.223 0.250 0.000 2.393 42 L HA 0.734 5.075 4.340 0.000 0.000 0.260 42 L C -1.428 175.559 176.870 0.195 0.000 1.002 42 L CA -0.650 54.335 54.840 0.242 0.000 0.818 42 L CB 2.134 44.344 42.059 0.251 0.000 1.369 42 L HN 0.582 nan 8.230 nan 0.000 0.412 43 I N 3.085 123.713 120.570 0.097 0.000 2.702 43 I HA 0.715 4.885 4.170 0.000 0.000 0.287 43 I C -1.665 174.465 176.117 0.021 0.000 1.342 43 I CA -0.207 61.043 61.300 -0.082 0.000 1.063 43 I CB 1.600 39.331 38.000 -0.448 0.000 1.331 43 I HN 0.902 nan 8.210 nan 0.000 0.427 44 A N 8.284 131.069 122.820 -0.058 0.000 2.331 44 A HA 0.918 5.238 4.320 0.000 0.000 0.320 44 A C -1.520 175.957 177.584 -0.179 0.000 1.138 44 A CA -0.450 51.516 52.037 -0.118 0.000 0.790 44 A CB 1.211 19.977 19.000 -0.391 0.000 1.206 44 A HN 0.665 nan 8.150 nan 0.000 0.470 45 L N 2.119 123.315 121.223 -0.046 0.000 2.376 45 L HA 0.505 4.845 4.340 0.000 0.000 0.258 45 L C -2.626 174.245 176.870 0.002 0.000 1.013 45 L CA -2.423 52.406 54.840 -0.018 0.000 0.822 45 L CB 2.779 44.898 42.059 0.100 0.000 1.388 45 L HN 0.386 nan 8.230 nan 0.000 0.413 46 P HA 0.118 nan 4.420 nan 0.000 0.271 46 P C 0.204 177.576 177.300 0.119 0.000 1.216 46 P CA -0.219 62.859 63.100 -0.037 0.000 0.771 46 P CB 0.765 32.382 31.700 -0.139 0.000 0.864 47 R N 3.122 123.682 120.500 0.099 0.000 2.190 47 R HA -0.349 3.992 4.340 0.000 0.000 0.255 47 R C 1.526 177.921 176.300 0.159 0.000 1.143 47 R CA 2.639 58.815 56.100 0.128 0.000 0.965 47 R CB -0.804 29.550 30.300 0.089 0.000 0.889 47 R HN 0.493 nan 8.270 nan 0.000 0.448 48 D N -0.936 119.541 120.400 0.128 0.000 2.116 48 D HA -0.209 4.432 4.640 0.000 0.000 0.193 48 D C 1.458 177.772 176.300 0.024 0.000 0.998 48 D CA 1.803 55.839 54.000 0.060 0.000 0.836 48 D CB -0.242 40.573 40.800 0.025 0.000 0.951 48 D HN 0.419 nan 8.370 nan 0.000 0.449 49 W N 0.343 121.693 121.300 0.083 0.000 2.678 49 W HA 0.332 4.992 4.660 0.000 0.000 0.256 49 W C 2.320 178.922 176.519 0.138 0.000 1.280 49 W CA 0.613 58.006 57.345 0.080 0.000 1.345 49 W CB -0.262 29.204 29.460 0.009 0.000 1.118 49 W HN 0.027 nan 8.180 nan 0.000 0.629 50 A N -0.750 122.294 122.820 0.373 0.000 2.015 50 A HA -0.244 4.077 4.320 0.000 0.000 0.219 50 A C 1.642 179.470 177.584 0.405 0.000 1.163 50 A CA 1.386 53.719 52.037 0.492 0.000 0.646 50 A CB -1.077 18.212 19.000 0.483 0.000 0.806 50 A HN 0.449 nan 8.150 nan 0.000 0.448 51 Y N 1.220 121.627 120.300 0.178 0.000 2.200 51 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 51 Y C 1.684 177.624 175.900 0.065 0.000 1.137 51 Y CA 1.945 60.106 58.100 0.101 0.000 1.163 51 Y CB -0.367 38.105 38.460 0.020 0.000 0.988 51 Y HN 0.419 nan 8.280 nan 0.000 0.518 52 D N -0.356 120.059 120.400 0.025 0.000 2.097 52 D HA -0.216 4.424 4.640 0.000 0.000 0.195 52 D C 1.779 178.052 176.300 -0.045 0.000 0.989 52 D CA 1.806 55.782 54.000 -0.041 0.000 0.827 52 D CB -0.563 40.252 40.800 0.025 0.000 0.966 52 D HN 0.399 nan 8.370 nan 0.000 0.456 53 F N 0.576 120.445 119.950 -0.135 0.000 2.259 53 F HA 0.010 4.537 4.527 0.000 0.000 0.298 53 F C 1.840 177.466 175.800 -0.290 0.000 1.088 53 F CA 0.418 58.260 58.000 -0.263 0.000 1.358 53 F CB -0.182 38.511 39.000 -0.510 0.000 1.040 53 F HN -0.092 nan 8.300 nan 0.000 0.505 54 L N 0.098 121.118 121.223 -0.339 0.000 2.042 54 L HA -0.154 4.186 4.340 0.000 0.000 0.210 54 L C 2.125 178.786 176.870 -0.348 0.000 1.076 54 L CA 1.654 56.342 54.840 -0.252 0.000 0.749 54 L CB -1.184 40.908 42.059 0.056 0.000 0.893 54 L HN 0.303 nan 8.230 nan 0.000 0.432 55 L N -1.998 118.990 121.223 -0.392 0.000 2.156 55 L HA -0.166 4.174 4.340 0.000 0.000 0.208 55 L C 2.259 178.989 176.870 -0.233 0.000 1.095 55 L CA 1.508 56.151 54.840 -0.328 0.000 0.770 55 L CB -0.862 40.949 42.059 -0.414 0.000 0.914 55 L HN 0.384 nan 8.230 nan 0.000 0.439 56 Y N 0.008 120.068 120.300 -0.400 0.000 2.242 56 Y HA -0.134 4.417 4.550 0.000 0.000 0.291 56 Y C 2.368 178.009 175.900 -0.432 0.000 1.137 56 Y CA 1.527 59.422 58.100 -0.342 0.000 1.181 56 Y CB -0.315 37.967 38.460 -0.298 0.000 0.989 56 Y HN 0.249 nan 8.280 nan 0.000 0.527 57 A N 0.010 122.491 122.820 -0.565 0.000 1.929 57 A HA -0.186 4.134 4.320 0.000 0.000 0.216 57 A C 2.043 179.456 177.584 -0.285 0.000 1.176 57 A CA 1.536 53.269 52.037 -0.507 0.000 0.628 57 A CB -0.704 17.915 19.000 -0.636 0.000 0.816 57 A HN 0.621 nan 8.150 nan 0.000 0.444 58 Q N -0.056 119.599 119.800 -0.242 0.000 2.230 58 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 58 Q C 1.713 177.623 176.000 -0.150 0.000 0.963 58 Q CA 1.603 57.313 55.803 -0.154 0.000 0.866 58 Q CB -0.314 28.352 28.738 -0.120 0.000 0.931 58 Q HN 0.595 nan 8.270 nan 0.000 0.452 59 R N 0.020 120.401 120.500 -0.198 0.000 2.276 59 R HA 0.199 4.539 4.340 0.000 0.000 0.196 59 R C 0.043 176.210 176.300 -0.221 0.000 0.961 59 R CA 0.531 56.519 56.100 -0.187 0.000 1.024 59 R CB 0.309 30.498 30.300 -0.186 0.000 0.940 59 R HN 0.296 nan 8.270 nan 0.000 0.480 60 N N 0.665 119.202 118.700 -0.272 0.000 2.672 60 N HA 0.093 4.833 4.740 0.000 0.000 0.295 60 N C -2.283 173.140 175.510 -0.145 0.000 1.924 60 N CA -0.812 52.095 53.050 -0.238 0.000 0.851 60 N CB 1.521 39.769 38.487 -0.399 0.000 1.281 60 N HN 0.019 nan 8.380 nan 0.000 0.494 61 P HA -0.193 nan 4.420 nan 0.000 0.219 61 P C 1.338 178.653 177.300 0.025 0.000 1.146 61 P CA 1.106 64.183 63.100 -0.037 0.000 0.808 61 P CB 0.738 32.420 31.700 -0.029 0.000 0.779 62 K N 0.139 120.562 120.400 0.038 0.000 2.062 62 K HA -0.030 4.291 4.320 0.000 0.000 0.205 62 K C 2.152 178.818 176.600 0.110 0.000 1.051 62 K CA 1.318 57.665 56.287 0.101 0.000 0.941 62 K CB -0.352 32.204 32.500 0.094 0.000 0.719 62 K HN -0.011 nan 8.250 nan 0.000 0.440 63 A N -0.142 122.717 122.820 0.065 0.000 2.021 63 A HA 0.018 4.338 4.320 0.000 0.000 0.216 63 A C 0.933 178.578 177.584 0.102 0.000 1.163 63 A CA 0.636 52.724 52.037 0.086 0.000 0.676 63 A CB 0.107 19.138 19.000 0.052 0.000 0.818 63 A HN 0.412 nan 8.150 nan 0.000 0.453 64 C N 1.319 120.658 119.300 0.065 0.000 3.401 64 C HA 0.350 4.810 4.460 0.000 0.000 0.204 64 C C -2.724 172.307 174.990 0.069 0.000 1.522 64 C CA -1.600 57.477 59.018 0.100 0.000 1.409 64 C CB 0.053 27.833 27.740 0.066 0.000 1.967 64 C HN 0.388 nan 8.230 nan 0.000 0.496 65 P HA 0.235 nan 4.420 nan 0.000 0.276 65 P C -0.306 177.061 177.300 0.112 0.000 1.253 65 P CA 0.570 63.722 63.100 0.088 0.000 0.766 65 P CB 0.877 32.647 31.700 0.116 0.000 0.845 66 I N 4.527 125.157 120.570 0.100 0.000 2.471 66 I HA 0.054 4.224 4.170 0.000 0.000 0.286 66 I C 1.834 178.025 176.117 0.124 0.000 1.079 66 I CA -0.246 61.142 61.300 0.148 0.000 1.398 66 I CB 0.865 38.962 38.000 0.160 0.000 1.403 66 I HN 0.288 nan 8.210 nan 0.000 0.530 67 L N 4.368 125.674 121.223 0.138 0.000 2.253 67 L HA 0.220 4.560 4.340 0.000 0.000 0.205 67 L C 0.123 177.056 176.870 0.105 0.000 1.078 67 L CA 0.745 55.653 54.840 0.113 0.000 0.805 67 L CB 0.064 42.195 42.059 0.120 0.000 0.963 67 L HN 0.647 nan 8.230 nan 0.000 0.459 68 D N -2.361 118.110 120.400 0.120 0.000 2.683 68 D HA 0.381 5.021 4.640 0.000 0.000 0.246 68 D C -1.552 174.793 176.300 0.076 0.000 1.238 68 D CA -0.186 53.866 54.000 0.086 0.000 0.759 68 D CB 2.327 43.165 40.800 0.063 0.000 1.349 68 D HN -0.333 nan 8.370 nan 0.000 0.426 69 V N 1.855 121.774 119.914 0.008 0.000 2.525 69 V HA 0.533 4.653 4.120 0.000 0.000 0.299 69 V C 0.320 176.339 176.094 -0.125 0.000 1.034 69 V CA -0.869 61.349 62.300 -0.136 0.000 0.863 69 V CB 1.301 33.031 31.823 -0.154 0.000 0.999 69 V HN 0.678 nan 8.190 nan 0.000 0.423 70 S N 3.042 118.656 115.700 -0.144 0.000 2.600 70 S HA 0.350 4.821 4.470 0.000 0.000 0.265 70 S C -0.163 174.397 174.600 -0.066 0.000 1.325 70 S CA -0.660 57.503 58.200 -0.062 0.000 1.002 70 S CB 0.811 64.011 63.200 0.000 0.000 0.921 70 S HN 0.659 nan 8.310 nan 0.000 0.554 71 D N 0.439 120.830 120.400 -0.015 0.000 2.377 71 D HA 0.391 5.031 4.640 0.000 0.000 0.245 71 D C 1.480 177.789 176.300 0.016 0.000 1.196 71 D CA 0.220 54.218 54.000 -0.003 0.000 0.962 71 D CB 0.535 41.343 40.800 0.014 0.000 1.127 71 D HN 0.675 nan 8.370 nan 0.000 0.471 72 A N 0.925 123.759 122.820 0.023 0.000 1.986 72 A HA -0.090 4.231 4.320 0.000 0.000 0.220 72 A C 1.581 179.214 177.584 0.080 0.000 1.171 72 A CA 1.893 53.956 52.037 0.043 0.000 0.640 72 A CB -0.649 18.377 19.000 0.044 0.000 0.811 72 A HN 0.533 nan 8.150 nan 0.000 0.451 73 G N 0.404 109.251 108.800 0.078 0.000 3.943 73 G HA2 0.414 4.374 3.960 0.000 0.000 0.275 73 G HA3 0.414 4.374 3.960 0.000 0.000 0.275 73 G C 0.521 175.488 174.900 0.112 0.000 1.234 73 G CA 0.454 45.614 45.100 0.099 0.000 1.522 73 G HN 0.566 nan 8.290 nan 0.000 0.636 74 S N 1.154 116.960 115.700 0.177 0.000 2.775 74 S HA 0.194 4.664 4.470 0.000 0.000 0.250 74 S C -0.752 173.869 174.600 0.036 0.000 1.391 74 S CA -0.461 57.831 58.200 0.153 0.000 0.972 74 S CB 0.325 63.727 63.200 0.338 0.000 0.963 74 S HN 0.302 nan 8.310 nan 0.000 0.570 75 P HA 0.110 nan 4.420 nan 0.000 0.251 75 P C -0.047 177.199 177.300 -0.091 0.000 1.289 75 P CA 0.974 63.928 63.100 -0.245 0.000 0.676 75 P CB -1.208 30.203 31.700 -0.482 0.000 1.294 76 T N -3.997 110.498 114.554 -0.098 0.000 0.543 76 T HA -0.086 4.264 4.350 0.000 0.000 0.774 76 T C -0.456 174.231 174.700 -0.022 0.000 0.992 76 T CA 0.443 62.522 62.100 -0.035 0.000 4.076 76 T CB -2.553 66.306 68.868 -0.015 0.000 2.302 76 T HN 0.835 nan 8.240 nan 0.000 0.398 77 T N 2.831 117.389 114.554 0.007 0.000 2.923 77 T HA 0.570 4.920 4.350 0.000 0.000 0.311 77 T C 1.313 176.050 174.700 0.063 0.000 1.183 77 T CA -0.640 61.471 62.100 0.019 0.000 1.020 77 T CB 1.113 69.971 68.868 -0.017 0.000 1.165 77 T HN 0.760 nan 8.240 nan 0.000 0.482 78 L N 3.358 124.614 121.223 0.055 0.000 2.456 78 L HA 0.017 4.358 4.340 0.000 0.000 0.224 78 L C 1.610 178.530 176.870 0.083 0.000 1.148 78 L CA 0.445 55.321 54.840 0.060 0.000 0.825 78 L CB -0.401 41.686 42.059 0.047 0.000 0.937 78 L HN 0.527 nan 8.230 nan 0.000 0.450 79 L N -0.196 121.099 121.223 0.120 0.000 2.395 79 L HA 0.108 4.448 4.340 0.000 0.000 0.218 79 L C 0.978 177.948 176.870 0.168 0.000 1.130 79 L CA 0.555 55.488 54.840 0.155 0.000 0.826 79 L CB -0.645 41.550 42.059 0.225 0.000 0.941 79 L HN 0.172 nan 8.230 nan 0.000 0.451 80 A N -0.581 122.350 122.820 0.186 0.000 2.741 80 A HA 0.422 4.742 4.320 0.000 0.000 0.298 80 A C -0.366 177.292 177.584 0.123 0.000 1.153 80 A CA -0.596 51.536 52.037 0.158 0.000 0.816 80 A CB 0.088 19.237 19.000 0.249 0.000 1.396 80 A HN -0.005 nan 8.150 nan 0.000 0.407 81 E N 1.006 121.251 120.200 0.074 0.000 2.465 81 E HA 0.377 4.727 4.350 0.000 0.000 0.260 81 E C 1.454 178.084 176.600 0.049 0.000 0.980 81 E CA 2.004 58.435 56.400 0.053 0.000 0.927 81 E CB 0.317 30.038 29.700 0.035 0.000 0.934 81 E HN 1.816 nan 8.360 nan 0.000 0.459 82 G N 3.099 111.924 108.800 0.042 0.000 2.184 82 G HA2 -0.311 3.649 3.960 0.000 0.000 0.264 82 G HA3 -0.311 3.649 3.960 0.000 0.000 0.264 82 G C 0.245 175.173 174.900 0.047 0.000 0.975 82 G CA 0.575 45.696 45.100 0.034 0.000 0.642 82 G HN 0.950 nan 8.290 nan 0.000 0.536 83 S N -0.407 115.343 115.700 0.084 0.000 2.617 83 S HA 0.583 5.054 4.470 0.000 0.000 0.269 83 S C -0.517 174.131 174.600 0.080 0.000 1.292 83 S CA -0.105 58.173 58.200 0.130 0.000 1.010 83 S CB 2.532 65.900 63.200 0.281 0.000 0.944 83 S HN 0.288 nan 8.310 nan 0.000 0.536 84 D N 1.087 121.532 120.400 0.074 0.000 2.471 84 D HA 0.274 4.914 4.640 0.000 0.000 0.245 84 D C 0.847 177.122 176.300 -0.042 0.000 1.116 84 D CA -0.525 53.453 54.000 -0.037 0.000 0.853 84 D CB 1.138 41.904 40.800 -0.057 0.000 1.123 84 D HN 0.579 nan 8.370 nan 0.000 0.540 85 L N 3.049 124.164 121.223 -0.180 0.000 2.349 85 L HA -0.079 4.262 4.340 0.000 0.000 0.220 85 L C 2.332 179.098 176.870 -0.175 0.000 1.130 85 L CA 0.824 55.554 54.840 -0.183 0.000 0.791 85 L CB -0.068 41.843 42.059 -0.247 0.000 0.918 85 L HN 0.229 nan 8.230 nan 0.000 0.444 86 R N -0.745 119.466 120.500 -0.482 0.000 2.193 86 R HA -0.055 4.286 4.340 0.000 0.000 0.213 86 R C 2.066 178.266 176.300 -0.167 0.000 1.055 86 R CA 1.624 57.365 56.100 -0.597 0.000 0.995 86 R CB -0.094 29.752 30.300 -0.758 0.000 0.893 86 R HN 0.503 nan 8.270 nan 0.000 0.459 87 T N -3.424 111.168 114.554 0.065 0.000 2.989 87 T HA 0.059 4.409 4.350 0.000 0.000 0.250 87 T C 0.903 175.790 174.700 0.313 0.000 0.981 87 T CA -0.226 61.998 62.100 0.206 0.000 0.980 87 T CB 0.214 69.139 68.868 0.096 0.000 1.133 87 T HN -0.121 nan 8.240 nan 0.000 0.489 88 D N 1.612 122.195 120.400 0.305 0.000 2.348 88 D HA 0.260 4.901 4.640 0.000 0.000 0.248 88 D C 0.136 176.656 176.300 0.368 0.000 1.142 88 D CA 0.232 54.440 54.000 0.347 0.000 0.904 88 D CB -0.046 40.962 40.800 0.347 0.000 0.901 88 D HN 0.536 nan 8.370 nan 0.000 0.523 89 I N 0.666 121.374 120.570 0.229 0.000 2.474 89 I HA 0.244 4.414 4.170 0.000 0.000 0.294 89 I C -2.137 173.790 176.117 -0.315 0.000 1.005 89 I CA -2.459 58.769 61.300 -0.121 0.000 1.113 89 I CB 2.375 40.150 38.000 -0.375 0.000 1.289 89 I HN -0.373 nan 8.210 nan 0.000 0.436 93 R N 2.544 123.059 120.500 0.025 0.000 2.310 93 R HA 0.644 4.984 4.340 0.000 0.000 0.324 93 R C -1.277 174.841 176.300 -0.304 0.000 0.955 93 R CA -0.631 55.318 56.100 -0.252 0.000 0.830 93 R CB 1.175 31.284 30.300 -0.319 0.000 1.154 93 R HN 0.536 nan 8.270 nan 0.000 0.458 94 I N 3.577 123.921 120.570 -0.377 0.000 2.315 94 I HA 0.232 4.402 4.170 0.000 0.000 0.291 94 I C -0.567 175.272 176.117 -0.464 0.000 1.006 94 I CA -0.453 60.648 61.300 -0.330 0.000 1.265 94 I CB 0.664 38.549 38.000 -0.192 0.000 1.387 94 I HN 0.343 nan 8.210 nan 0.000 0.475 95 W N 6.281 127.348 121.300 -0.388 0.000 2.551 95 W HA 0.663 5.323 4.660 0.000 0.000 0.330 95 W C -0.090 176.241 176.519 -0.312 0.000 1.063 95 W CA -0.607 56.550 57.345 -0.314 0.000 1.222 95 W CB 0.935 30.206 29.460 -0.315 0.000 1.349 95 W HN 0.215 nan 8.180 nan 0.000 0.536 96 R N 1.866 122.397 120.500 0.051 0.000 2.574 96 R HA 0.154 4.494 4.340 0.000 0.000 0.288 96 R C -0.967 175.353 176.300 0.034 0.000 1.004 96 R CA -0.869 55.262 56.100 0.051 0.000 0.895 96 R CB 1.900 32.243 30.300 0.071 0.000 1.191 96 R HN 0.575 nan 8.270 nan 0.000 0.444 97 D N 1.877 122.276 120.400 -0.002 0.000 2.686 97 D HA -0.200 4.440 4.640 0.000 0.000 0.235 97 D C 0.809 177.096 176.300 -0.022 0.000 1.160 97 D CA 1.847 55.833 54.000 -0.024 0.000 0.645 97 D CB -0.722 40.082 40.800 0.007 0.000 1.039 97 D HN 1.122 nan 8.370 nan 0.000 0.423 98 G N -0.378 108.393 108.800 -0.049 0.000 2.155 98 G HA2 -0.360 3.601 3.960 0.000 0.000 0.257 98 G HA3 -0.360 3.601 3.960 0.000 0.000 0.257 98 G C 0.189 175.156 174.900 0.111 0.000 0.983 98 G CA 1.018 46.098 45.100 -0.033 0.000 0.676 98 G HN 0.529 nan 8.290 nan 0.000 0.528 99 K N -0.744 119.765 120.400 0.182 0.000 2.426 99 K HA 0.627 4.948 4.320 0.000 0.000 0.251 99 K C -0.204 176.475 176.600 0.131 0.000 0.941 99 K CA -1.080 55.324 56.287 0.194 0.000 0.808 99 K CB 2.423 34.962 32.500 0.064 0.000 1.265 99 K HN 0.077 nan 8.250 nan 0.000 0.432 100 L N 2.373 123.520 121.223 -0.127 0.000 2.418 100 L HA 0.103 4.443 4.340 0.000 0.000 0.274 100 L C 0.659 177.327 176.870 -0.338 0.000 1.135 100 L CA 0.300 54.750 54.840 -0.651 0.000 0.870 100 L CB 0.795 42.336 42.059 -0.863 0.000 1.154 100 L HN 0.997 nan 8.230 nan 0.000 0.462 101 A N 4.865 127.500 122.820 -0.308 0.000 2.063 101 A HA 0.162 4.483 4.320 0.000 0.000 0.211 101 A C 0.304 177.783 177.584 -0.175 0.000 1.177 101 A CA 0.618 52.550 52.037 -0.174 0.000 0.759 101 A CB 0.184 19.123 19.000 -0.101 0.000 0.857 101 A HN 0.850 nan 8.150 nan 0.000 0.468 102 E N -1.363 118.692 120.200 -0.243 0.000 2.398 102 E HA 0.342 4.692 4.350 0.000 0.000 0.280 102 E C -1.859 174.614 176.600 -0.213 0.000 1.122 102 E CA -0.924 55.364 56.400 -0.186 0.000 0.873 102 E CB 0.335 29.969 29.700 -0.109 0.000 1.294 102 E HN 0.058 nan 8.360 nan 0.000 0.435 103 E N 0.572 120.676 120.200 -0.160 0.000 2.207 103 E HA 0.664 5.014 4.350 0.000 0.000 0.270 103 E C -1.219 175.338 176.600 -0.071 0.000 0.927 103 E CA -1.110 55.203 56.400 -0.145 0.000 0.799 103 E CB 2.865 32.461 29.700 -0.174 0.000 1.172 103 E HN 0.328 nan 8.360 nan 0.000 0.404 104 V N 0.968 120.875 119.914 -0.011 0.000 3.147 104 V HA 0.130 4.250 4.120 0.000 0.000 0.299 104 V C 0.099 176.278 176.094 0.142 0.000 1.302 104 V CA -0.282 62.050 62.300 0.053 0.000 1.015 104 V CB 2.413 34.278 31.823 0.070 0.000 1.086 104 V HN 0.729 nan 8.190 nan 0.000 0.437 105 S N 2.422 118.193 115.700 0.119 0.000 2.496 105 S HA 0.135 4.605 4.470 0.000 0.000 0.224 105 S C 0.213 174.992 174.600 0.298 0.000 0.996 105 S CA 0.670 58.959 58.200 0.149 0.000 0.927 105 S CB -0.077 63.178 63.200 0.092 0.000 0.774 105 S HN 0.808 nan 8.310 nan 0.000 0.524 106 D N -0.248 120.303 120.400 0.251 0.000 2.787 106 D HA 0.580 5.220 4.640 0.000 0.000 0.246 106 D C -0.431 175.861 176.300 -0.014 0.000 1.150 106 D CA -0.469 53.633 54.000 0.171 0.000 0.864 106 D CB 1.922 42.774 40.800 0.087 0.000 1.481 106 D HN 0.012 nan 8.370 nan 0.000 0.509 107 A N 2.543 125.156 122.820 -0.344 0.000 2.390 107 A HA 0.142 4.462 4.320 0.000 0.000 0.232 107 A C 1.652 179.199 177.584 -0.061 0.000 1.233 107 A CA 0.113 51.936 52.037 -0.358 0.000 0.907 107 A CB 0.039 18.500 19.000 -0.899 0.000 0.967 107 A HN 0.589 nan 8.150 nan 0.000 0.512 108 T N 0.099 114.592 114.554 -0.101 0.000 2.685 108 T HA -0.279 4.071 4.350 0.000 0.000 0.268 108 T C 1.980 176.723 174.700 0.072 0.000 1.034 108 T CA 2.143 64.216 62.100 -0.044 0.000 1.149 108 T CB -0.171 68.669 68.868 -0.046 0.000 0.860 108 T HN 0.688 nan 8.240 nan 0.000 0.449 109 Q N 0.322 120.162 119.800 0.066 0.000 2.020 109 Q HA -0.013 4.327 4.340 0.000 0.000 0.198 109 Q C 2.591 178.672 176.000 0.134 0.000 0.974 109 Q CA 1.309 57.160 55.803 0.080 0.000 0.829 109 Q CB -0.338 28.431 28.738 0.053 0.000 0.894 109 Q HN 0.524 nan 8.270 nan 0.000 0.433 110 A N -0.121 122.804 122.820 0.175 0.000 1.908 110 A HA -0.210 4.111 4.320 0.000 0.000 0.218 110 A C 1.593 179.398 177.584 0.368 0.000 1.181 110 A CA 1.441 53.648 52.037 0.283 0.000 0.627 110 A CB -1.236 17.921 19.000 0.262 0.000 0.818 110 A HN 0.685 nan 8.150 nan 0.000 0.445 111 W N -0.368 121.001 121.300 0.114 0.000 2.468 111 W HA 0.057 4.717 4.660 0.000 0.000 0.262 111 W C 2.501 179.058 176.519 0.064 0.000 1.241 111 W CA 1.177 58.586 57.345 0.108 0.000 1.232 111 W CB 0.008 29.479 29.460 0.019 0.000 1.124 111 W HN 0.408 nan 8.180 nan 0.000 0.597 112 A N -0.267 122.693 122.820 0.234 0.000 2.072 112 A HA -0.108 4.213 4.320 0.000 0.000 0.216 112 A C 1.695 179.272 177.584 -0.012 0.000 1.156 112 A CA 0.998 53.099 52.037 0.108 0.000 0.701 112 A CB -0.458 18.581 19.000 0.066 0.000 0.816 112 A HN 0.366 nan 8.150 nan 0.000 0.458 113 E N -0.582 119.565 120.200 -0.088 0.000 2.267 113 E HA -0.150 4.200 4.350 0.000 0.000 0.197 113 E C -0.315 175.922 176.600 -0.605 0.000 0.998 113 E CA 0.894 57.079 56.400 -0.359 0.000 0.830 113 E CB -0.172 29.213 29.700 -0.525 0.000 0.751 113 E HN 0.820 nan 8.360 nan 0.000 0.491 114 H N -0.805 118.145 119.070 -0.201 0.000 2.679 114 H HA 0.103 4.659 4.556 0.000 0.000 0.360 114 H C -0.650 174.657 175.328 -0.034 0.000 1.105 114 H CA -0.752 55.211 56.048 -0.141 0.000 1.196 114 H CB 1.465 31.112 29.762 -0.191 0.000 1.636 114 H HN 0.017 nan 8.280 nan 0.000 0.531 115 D N -0.630 119.826 120.400 0.093 0.000 2.340 115 D HA 0.048 4.688 4.640 0.000 0.000 0.217 115 D C -0.152 176.206 176.300 0.098 0.000 1.081 115 D CA -0.161 53.892 54.000 0.089 0.000 0.842 115 D CB 0.490 41.320 40.800 0.051 0.000 0.934 115 D HN 0.530 nan 8.370 nan 0.000 0.511 119 A N 5.199 127.950 122.820 -0.115 0.000 2.274 119 A HA 0.912 5.233 4.320 0.000 0.000 0.309 119 A C -1.041 176.454 177.584 -0.149 0.000 1.226 119 A CA -0.113 51.933 52.037 0.016 0.000 0.853 119 A CB 0.285 19.444 19.000 0.266 0.000 1.146 119 A HN 0.658 nan 8.150 nan 0.000 0.518 120 F N 2.452 122.457 119.950 0.092 0.000 2.427 120 F HA 0.397 4.924 4.527 0.000 0.000 0.348 120 F C 0.007 175.870 175.800 0.104 0.000 1.125 120 F CA -0.338 57.745 58.000 0.138 0.000 0.989 120 F CB 1.658 40.813 39.000 0.258 0.000 1.165 120 F HN 0.339 nan 8.300 nan 0.000 0.442 121 L N 5.599 126.960 121.223 0.229 0.000 2.257 121 L HA 0.485 4.825 4.340 0.000 0.000 0.290 121 L C -0.392 176.595 176.870 0.194 0.000 1.044 121 L CA -0.331 54.600 54.840 0.152 0.000 0.810 121 L CB 0.863 42.967 42.059 0.074 0.000 1.193 121 L HN 0.556 nan 8.230 nan 0.000 0.425 122 I N 2.955 123.634 120.570 0.182 0.000 2.378 122 I HA 0.759 4.930 4.170 0.000 0.000 0.291 122 I C 0.542 176.732 176.117 0.123 0.000 0.992 122 I CA -0.262 61.145 61.300 0.178 0.000 1.154 122 I CB 1.830 39.961 38.000 0.218 0.000 1.315 122 I HN 0.737 nan 8.210 nan 0.000 0.448 123 G N 4.272 113.144 108.800 0.120 0.000 2.333 123 G HA2 0.278 4.238 3.960 0.000 0.000 0.288 123 G HA3 0.278 4.238 3.960 0.000 0.000 0.288 123 G C -2.194 172.772 174.900 0.110 0.000 1.286 123 G CA -0.474 44.683 45.100 0.095 0.000 0.865 123 G HN 0.627 nan 8.290 nan 0.000 0.506 124 C N -0.135 119.224 119.300 0.098 0.000 2.535 124 C HA 0.748 5.208 4.460 0.000 0.000 0.319 124 C C 1.921 176.974 174.990 0.105 0.000 1.171 124 C CA 0.392 59.496 59.018 0.143 0.000 1.394 124 C CB 0.971 28.855 27.740 0.240 0.000 1.990 124 C HN 1.103 nan 8.230 nan 0.000 0.466 125 S N 3.064 118.842 115.700 0.130 0.000 2.442 125 S HA -0.028 4.442 4.470 0.000 0.000 0.236 125 S C 0.416 175.102 174.600 0.144 0.000 1.007 125 S CA 0.731 58.996 58.200 0.107 0.000 0.965 125 S CB -0.298 62.966 63.200 0.107 0.000 0.773 125 S HN 0.711 nan 8.310 nan 0.000 0.504 126 F N 3.070 123.058 119.950 0.063 0.000 2.411 126 F HA 0.508 5.036 4.527 0.000 0.000 0.350 126 F C 0.057 175.847 175.800 -0.017 0.000 1.114 126 F CA -0.695 57.338 58.000 0.055 0.000 1.135 126 F CB 1.066 40.149 39.000 0.139 0.000 1.120 126 F HN -0.046 nan 8.300 nan 0.000 0.495 127 T N 4.554 118.633 114.554 -0.791 0.000 2.786 127 T HA 0.331 4.682 4.350 0.000 0.000 0.283 127 T C 0.514 174.503 174.700 -1.185 0.000 0.992 127 T CA -0.586 60.937 62.100 -0.962 0.000 0.954 127 T CB 0.393 68.932 68.868 -0.548 0.000 0.934 127 T HN 0.573 nan 8.240 nan 0.000 0.440 128 F N 1.606 120.920 119.950 -1.060 0.000 2.558 128 F HA 0.310 4.837 4.527 0.000 0.000 0.298 128 F C 1.772 177.375 175.800 -0.329 0.000 1.119 128 F CA -0.058 57.579 58.000 -0.605 0.000 1.451 128 F CB -0.858 37.921 39.000 -0.368 0.000 1.091 128 F HN 0.577 nan 8.300 nan 0.000 0.563 129 E N 0.809 120.679 120.200 -0.551 0.000 2.077 129 E HA -0.155 4.195 4.350 0.000 0.000 0.193 129 E C 2.020 178.531 176.600 -0.150 0.000 0.989 129 E CA 1.841 58.075 56.400 -0.278 0.000 0.800 129 E CB -0.390 29.064 29.700 -0.409 0.000 0.746 129 E HN 0.438 nan 8.360 nan 0.000 0.452 130 T N 1.461 115.912 114.554 -0.173 0.000 2.622 130 T HA -0.121 4.229 4.350 0.000 0.000 0.266 130 T C -0.937 173.752 174.700 -0.019 0.000 1.047 130 T CA 1.796 63.843 62.100 -0.088 0.000 1.159 130 T CB -1.108 67.713 68.868 -0.079 0.000 0.863 130 T HN 0.214 nan 8.240 nan 0.000 0.422 131 P HA -0.017 nan 4.420 nan 0.000 0.218 131 P C 1.658 178.999 177.300 0.068 0.000 1.149 131 P CA 0.966 64.113 63.100 0.078 0.000 0.817 131 P CB -0.230 31.567 31.700 0.162 0.000 0.785 132 L N -0.250 121.015 121.223 0.070 0.000 1.961 132 L HA -0.193 4.147 4.340 0.000 0.000 0.210 132 L C 2.994 179.879 176.870 0.025 0.000 1.072 132 L CA 1.840 56.718 54.840 0.063 0.000 0.749 132 L CB -1.335 40.770 42.059 0.077 0.000 0.889 132 L HN -0.011 nan 8.230 nan 0.000 0.432 133 Q N -0.268 119.529 119.800 -0.004 0.000 2.197 133 Q HA -0.257 4.084 4.340 0.000 0.000 0.207 133 Q C 2.067 178.063 176.000 -0.008 0.000 0.984 133 Q CA 1.570 57.361 55.803 -0.020 0.000 0.869 133 Q CB -0.118 28.592 28.738 -0.047 0.000 0.906 133 Q HN 0.531 nan 8.270 nan 0.000 0.426 134 E N 0.257 120.458 120.200 0.003 0.000 2.077 134 E HA -0.170 4.180 4.350 0.000 0.000 0.193 134 E C 1.810 178.418 176.600 0.014 0.000 0.989 134 E CA 0.990 57.396 56.400 0.009 0.000 0.800 134 E CB -0.097 29.615 29.700 0.020 0.000 0.746 134 E HN 0.348 nan 8.360 nan 0.000 0.452 135 A N 0.261 123.095 122.820 0.023 0.000 2.209 135 A HA 0.116 4.436 4.320 0.000 0.000 0.212 135 A C 1.543 179.136 177.584 0.015 0.000 1.158 135 A CA 1.014 53.065 52.037 0.024 0.000 0.742 135 A CB -0.319 18.702 19.000 0.035 0.000 0.790 135 A HN 0.350 nan 8.150 nan 0.000 0.472 136 G N -1.209 107.596 108.800 0.009 0.000 2.203 136 G HA2 -0.202 3.758 3.960 0.000 0.000 0.231 136 G HA3 -0.202 3.758 3.960 0.000 0.000 0.231 136 G C 0.489 175.391 174.900 0.004 0.000 1.058 136 G CA 0.340 45.441 45.100 0.003 0.000 0.781 136 G HN 0.394 nan 8.290 nan 0.000 0.496 137 I N -0.422 120.151 120.570 0.006 0.000 2.729 137 I HA 0.292 4.462 4.170 0.000 0.000 0.256 137 I C 0.926 177.042 176.117 -0.002 0.000 1.115 137 I CA 1.052 62.358 61.300 0.010 0.000 1.446 137 I CB 0.263 38.279 38.000 0.027 0.000 1.176 137 I HN 0.613 nan 8.210 nan 0.000 0.446 138 E N 0.762 120.952 120.200 -0.017 0.000 7.581 138 E HA -0.111 4.239 4.350 0.000 0.000 0.426 138 E C -1.561 175.005 176.600 -0.056 0.000 0.500 138 E CA -0.272 56.104 56.400 -0.039 0.000 0.975 138 E CB -0.196 29.487 29.700 -0.028 0.000 0.955 138 E HN -0.037 nan 8.360 nan 0.000 0.262 139 V N 6.066 125.911 119.914 -0.116 0.000 2.277 139 V HA 0.238 4.358 4.120 0.000 0.000 0.269 139 V C 1.410 177.359 176.094 -0.242 0.000 1.036 139 V CA -0.033 62.150 62.300 -0.195 0.000 0.821 139 V CB 0.816 32.442 31.823 -0.329 0.000 1.052 139 V HN 0.751 nan 8.190 nan 0.000 0.462 140 R N 4.239 124.676 120.500 -0.105 0.000 2.133 140 R HA -0.247 4.093 4.340 0.000 0.000 0.245 140 R C 2.177 178.446 176.300 -0.052 0.000 1.137 140 R CA 2.900 58.975 56.100 -0.042 0.000 0.947 140 R CB -0.824 29.496 30.300 0.033 0.000 0.865 140 R HN 0.962 nan 8.270 nan 0.000 0.437 141 H N -1.514 117.557 119.070 0.001 0.000 2.456 141 H HA 0.036 4.592 4.556 0.000 0.000 0.296 141 H C 1.948 177.262 175.328 -0.023 0.000 1.079 141 H CA 1.744 57.789 56.048 -0.006 0.000 1.322 141 H CB -0.401 29.360 29.762 -0.002 0.000 1.388 141 H HN 0.352 nan 8.280 nan 0.000 0.538 142 I N 0.405 120.706 120.570 -0.447 0.000 2.333 142 I HA -0.157 4.013 4.170 0.000 0.000 0.246 142 I C 1.837 177.881 176.117 -0.123 0.000 1.106 142 I CA 1.167 62.316 61.300 -0.251 0.000 1.411 142 I CB -0.274 37.530 38.000 -0.327 0.000 1.082 142 I HN 0.307 nan 8.210 nan 0.000 0.420 143 T N 0.740 115.221 114.554 -0.121 0.000 2.918 143 T HA -0.100 4.250 4.350 0.000 0.000 0.271 143 T C 0.245 174.923 174.700 -0.036 0.000 1.104 143 T CA 1.028 63.088 62.100 -0.066 0.000 1.114 143 T CB -0.329 68.507 68.868 -0.054 0.000 0.855 143 T HN 0.285 nan 8.240 nan 0.000 0.518 144 D N -0.723 119.663 120.400 -0.023 0.000 2.450 144 D HA 0.458 5.098 4.640 0.000 0.000 0.238 144 D C 0.369 176.674 176.300 0.008 0.000 1.020 144 D CA -0.666 53.335 54.000 0.001 0.000 1.010 144 D CB 1.007 41.819 40.800 0.020 0.000 1.342 144 D HN 0.023 nan 8.370 nan 0.000 0.530 145 G N 0.008 108.813 108.800 0.008 0.000 3.458 145 G HA2 0.343 4.303 3.960 0.000 0.000 0.256 145 G HA3 0.343 4.303 3.960 0.000 0.000 0.256 145 G C -0.125 174.784 174.900 0.016 0.000 0.938 145 G CA -0.066 45.037 45.100 0.005 0.000 1.890 145 G HN 0.323 nan 8.290 nan 0.000 0.639 146 C N 0.720 120.048 119.300 0.046 0.000 2.486 146 C HA 0.574 5.034 4.460 0.000 0.000 0.348 146 C C -0.195 174.826 174.990 0.051 0.000 1.203 146 C CA -1.010 58.043 59.018 0.059 0.000 1.911 146 C CB 1.507 29.306 27.740 0.099 0.000 2.340 146 C HN 0.550 nan 8.230 nan 0.000 0.511 147 N N 1.137 119.829 118.700 -0.012 0.000 2.421 147 N HA 0.275 5.016 4.740 0.000 0.000 0.285 147 N C -0.448 174.956 175.510 -0.176 0.000 1.027 147 N CA -0.208 52.783 53.050 -0.097 0.000 0.918 147 N CB 1.873 40.320 38.487 -0.068 0.000 1.152 147 N HN 0.522 nan 8.380 nan 0.000 0.485 148 V N 4.631 124.249 119.914 -0.493 0.000 2.814 148 V HA 0.053 4.174 4.120 0.000 0.000 0.307 148 V C -1.641 174.360 176.094 -0.156 0.000 1.089 148 V CA -0.626 61.349 62.300 -0.542 0.000 1.212 148 V CB 0.481 31.845 31.823 -0.765 0.000 0.912 148 V HN 0.634 nan 8.190 nan 0.000 0.497 152 R N 1.639 122.294 120.500 0.257 0.000 2.234 152 R HA 0.482 4.823 4.340 0.000 0.000 0.324 152 R C 0.199 176.582 176.300 0.139 0.000 1.054 152 R CA -0.298 55.926 56.100 0.206 0.000 0.912 152 R CB 0.910 31.283 30.300 0.122 0.000 1.030 152 R HN 0.741 nan 8.270 nan 0.000 0.455 153 T N -1.134 113.484 114.554 0.105 0.000 2.888 153 T HA 0.121 4.471 4.350 0.000 0.000 0.283 153 T C 0.908 175.615 174.700 0.011 0.000 1.013 153 T CA -0.817 61.297 62.100 0.022 0.000 0.938 153 T CB 0.718 69.574 68.868 -0.020 0.000 1.298 153 T HN 0.609 nan 8.240 nan 0.000 0.580 154 N N -1.264 117.419 118.700 -0.029 0.000 2.230 154 N HA 0.067 4.807 4.740 0.000 0.000 0.202 154 N C -0.030 175.468 175.510 -0.021 0.000 1.119 154 N CA -0.454 52.584 53.050 -0.021 0.000 0.851 154 N CB -0.143 38.318 38.487 -0.043 0.000 0.990 154 N HN 0.453 nan 8.380 nan 0.000 0.497 155 R N 1.027 121.514 120.500 -0.022 0.000 2.220 155 R HA 0.427 4.767 4.340 0.000 0.000 0.340 155 R C -0.331 175.976 176.300 0.012 0.000 1.076 155 R CA -0.375 55.713 56.100 -0.019 0.000 0.920 155 R CB 0.715 30.996 30.300 -0.031 0.000 1.062 155 R HN 0.172 nan 8.270 nan 0.000 0.469 156 A N 3.204 126.034 122.820 0.017 0.000 2.440 156 A HA 0.155 4.476 4.320 0.000 0.000 0.251 156 A C 0.350 177.948 177.584 0.024 0.000 1.089 156 A CA -0.480 51.582 52.037 0.042 0.000 0.779 156 A CB 0.295 19.323 19.000 0.046 0.000 1.022 156 A HN 0.801 nan 8.150 nan 0.000 0.492 157 C N 1.299 120.622 119.300 0.038 0.000 2.500 157 C HA 0.489 4.949 4.460 0.000 0.000 0.367 157 C C 1.106 176.064 174.990 -0.053 0.000 1.283 157 C CA -0.381 58.606 59.018 -0.051 0.000 2.456 157 C CB 0.254 27.918 27.740 -0.127 0.000 2.457 157 C HN 0.958 nan 8.230 nan 0.000 0.632 158 R N 3.074 123.487 120.500 -0.145 0.000 2.316 158 R HA 0.255 4.596 4.340 0.000 0.000 0.314 158 R C -2.131 174.133 176.300 -0.059 0.000 1.069 158 R CA -1.246 54.799 56.100 -0.092 0.000 0.959 158 R CB 0.168 30.398 30.300 -0.116 0.000 0.987 158 R HN 0.497 nan 8.270 nan 0.000 0.446 159 P HA 0.203 nan 4.420 nan 0.000 0.272 159 P C -1.373 176.021 177.300 0.157 0.000 1.240 159 P CA -0.367 62.860 63.100 0.211 0.000 0.791 159 P CB 1.186 32.997 31.700 0.184 0.000 0.978 160 A N 0.728 123.688 122.820 0.233 0.000 2.456 160 A HA 0.634 4.954 4.320 0.000 0.000 0.288 160 A C 0.385 178.033 177.584 0.106 0.000 1.042 160 A CA 0.061 52.177 52.037 0.130 0.000 0.738 160 A CB 0.846 19.911 19.000 0.109 0.000 1.266 160 A HN 0.850 nan 8.150 nan 0.000 0.407 161 G N 2.323 111.166 108.800 0.072 0.000 2.622 161 G HA2 -0.332 3.628 3.960 0.000 0.000 0.307 161 G HA3 -0.332 3.628 3.960 0.000 0.000 0.307 161 G C 0.784 175.713 174.900 0.047 0.000 1.226 161 G CA 0.955 46.083 45.100 0.047 0.000 0.997 161 G HN 1.047 nan 8.290 nan 0.000 0.551 162 R N -0.213 120.288 120.500 0.003 0.000 2.297 162 R HA 0.368 4.708 4.340 0.000 0.000 0.197 162 R C 0.899 177.362 176.300 0.271 0.000 0.943 162 R CA -0.112 56.052 56.100 0.107 0.000 1.038 162 R CB -0.031 30.263 30.300 -0.009 0.000 0.957 162 R HN 0.354 nan 8.270 nan 0.000 0.484 163 L N 2.284 123.619 121.223 0.186 0.000 2.350 163 L HA 0.300 4.640 4.340 0.000 0.000 0.275 163 L C 0.101 177.076 176.870 0.174 0.000 1.099 163 L CA -0.440 54.428 54.840 0.046 0.000 0.808 163 L CB 0.919 42.838 42.059 -0.234 0.000 1.149 163 L HN 0.268 nan 8.230 nan 0.000 0.442 164 H N 1.268 120.352 119.070 0.024 0.000 3.037 164 H HA 0.763 5.319 4.556 0.000 0.000 0.336 164 H C -0.864 174.539 175.328 0.126 0.000 1.323 164 H CA -0.594 55.561 56.048 0.179 0.000 1.159 164 H CB 1.770 31.601 29.762 0.115 0.000 1.882 164 H HN 0.712 nan 8.280 nan 0.000 0.535 165 G N 0.775 109.700 108.800 0.208 0.000 2.321 165 G HA2 0.251 4.211 3.960 0.000 0.000 0.298 165 G HA3 0.251 4.211 3.960 0.000 0.000 0.298 165 G C -1.202 173.792 174.900 0.156 0.000 1.385 165 G CA -0.366 44.794 45.100 0.099 0.000 0.856 165 G HN 0.911 nan 8.290 nan 0.000 0.584 169 V N 1.526 121.634 119.914 0.324 0.000 2.815 169 V HA 1.050 5.170 4.120 0.000 0.000 0.314 169 V C 0.196 176.582 176.094 0.487 0.000 1.064 169 V CA -0.111 62.428 62.300 0.398 0.000 0.952 169 V CB 1.940 34.021 31.823 0.430 0.000 1.020 169 V HN 1.193 nan 8.190 nan 0.000 0.439 173 P HA 0.191 nan 4.420 nan 0.000 0.271 173 P C -0.776 176.540 177.300 0.026 0.000 1.226 173 P CA -0.200 62.903 63.100 0.006 0.000 0.765 173 P CB 0.539 32.245 31.700 0.011 0.000 0.835 174 I N 6.462 127.038 120.570 0.011 0.000 2.465 174 I HA 0.369 4.539 4.170 0.000 0.000 0.291 174 I C -2.194 173.923 176.117 0.000 0.000 1.014 174 I CA -2.882 58.432 61.300 0.023 0.000 1.093 174 I CB 1.844 39.871 38.000 0.044 0.000 1.267 174 I HN 0.233 nan 8.210 nan 0.000 0.431 175 P HA 0.020 nan 4.420 nan 0.000 0.268 175 P C 0.382 177.678 177.300 -0.007 0.000 1.205 175 P CA -0.057 63.042 63.100 -0.002 0.000 0.771 175 P CB 0.860 32.561 31.700 0.002 0.000 0.858 176 A N 4.239 127.052 122.820 -0.011 0.000 1.954 176 A HA -0.248 4.072 4.320 0.000 0.000 0.222 176 A C 1.671 179.248 177.584 -0.012 0.000 1.199 176 A CA 2.402 54.431 52.037 -0.014 0.000 0.657 176 A CB -1.318 17.675 19.000 -0.012 0.000 0.823 176 A HN 0.711 nan 8.150 nan 0.000 0.463 177 D N -2.240 118.156 120.400 -0.006 0.000 2.349 177 D HA -0.051 4.589 4.640 0.000 0.000 0.224 177 D C 1.065 177.364 176.300 -0.001 0.000 1.029 177 D CA 0.260 54.257 54.000 -0.004 0.000 0.879 177 D CB -0.150 40.649 40.800 -0.002 0.000 0.906 177 D HN 0.360 nan 8.370 nan 0.000 0.528 178 R N 0.320 120.820 120.500 0.001 0.000 2.437 178 R HA 0.201 4.541 4.340 0.000 0.000 0.257 178 R C 2.054 178.358 176.300 0.008 0.000 0.927 178 R CA -0.142 55.963 56.100 0.008 0.000 1.078 178 R CB -0.306 30.003 30.300 0.015 0.000 1.161 178 R HN 0.077 nan 8.270 nan 0.000 0.529 179 V N 1.646 121.555 119.914 -0.008 0.000 2.255 179 V HA -0.286 3.834 4.120 0.000 0.000 0.247 179 V C 2.541 178.620 176.094 -0.025 0.000 1.051 179 V CA 2.390 64.675 62.300 -0.025 0.000 1.018 179 V CB -0.796 30.998 31.823 -0.048 0.000 0.641 179 V HN 0.310 nan 8.190 nan 0.000 0.445 180 A N 0.713 123.521 122.820 -0.020 0.000 1.873 180 A HA -0.307 4.013 4.320 0.000 0.000 0.218 180 A C 2.251 179.834 177.584 -0.001 0.000 1.193 180 A CA 2.272 54.300 52.037 -0.016 0.000 0.629 180 A CB -0.660 18.333 19.000 -0.011 0.000 0.826 180 A HN 0.809 nan 8.150 nan 0.000 0.447 181 E N -0.294 119.912 120.200 0.010 0.000 2.274 181 E HA 0.115 4.465 4.350 0.000 0.000 0.194 181 E C 1.821 178.447 176.600 0.043 0.000 0.996 181 E CA 0.883 57.298 56.400 0.025 0.000 0.840 181 E CB -0.289 29.426 29.700 0.025 0.000 0.772 181 E HN 0.479 nan 8.360 nan 0.000 0.491 182 A N 1.722 124.569 122.820 0.045 0.000 1.929 182 A HA -0.156 4.164 4.320 0.000 0.000 0.216 182 A C 2.425 180.069 177.584 0.099 0.000 1.176 182 A CA 1.619 53.708 52.037 0.086 0.000 0.628 182 A CB -0.690 18.369 19.000 0.099 0.000 0.816 182 A HN 0.409 nan 8.150 nan 0.000 0.444 183 S N 0.049 115.768 115.700 0.032 0.000 2.387 183 S HA 0.082 4.552 4.470 0.000 0.000 0.226 183 S C 2.104 176.721 174.600 0.029 0.000 1.026 183 S CA 1.371 59.567 58.200 -0.007 0.000 0.972 183 S CB -0.463 62.690 63.200 -0.079 0.000 0.814 183 S HN 0.808 nan 8.310 nan 0.000 0.477 184 A N 1.626 124.464 122.820 0.031 0.000 1.897 184 A HA 0.197 4.517 4.320 0.000 0.000 0.215 184 A C 2.228 179.852 177.584 0.067 0.000 1.181 184 A CA 1.178 53.237 52.037 0.037 0.000 0.620 184 A CB -0.754 18.261 19.000 0.026 0.000 0.821 184 A HN 0.597 nan 8.150 nan 0.000 0.443 185 I N 0.731 121.355 120.570 0.089 0.000 2.179 185 I HA -0.255 3.915 4.170 0.000 0.000 0.242 185 I C 2.774 179.018 176.117 0.212 0.000 1.088 185 I CA 1.806 63.184 61.300 0.130 0.000 1.357 185 I CB -0.210 37.868 38.000 0.130 0.000 1.051 185 I HN 0.506 nan 8.210 nan 0.000 0.409 186 S N 0.124 115.947 115.700 0.206 0.000 2.489 186 S HA -0.003 4.468 4.470 0.000 0.000 0.228 186 S C 1.821 176.586 174.600 0.275 0.000 0.995 186 S CA 0.695 59.065 58.200 0.283 0.000 0.934 186 S CB -0.346 62.838 63.200 -0.026 0.000 0.771 186 S HN 0.478 nan 8.310 nan 0.000 0.522 187 G N 0.723 109.608 108.800 0.143 0.000 2.939 187 G HA2 0.189 4.149 3.960 0.000 0.000 0.210 187 G HA3 0.189 4.149 3.960 0.000 0.000 0.210 187 G C 0.613 175.519 174.900 0.011 0.000 1.160 187 G CA -0.603 44.536 45.100 0.066 0.000 0.770 187 G HN 0.421 nan 8.290 nan 0.000 0.543 194 G N 1.662 110.279 108.800 -0.304 0.000 2.848 194 G HA2 0.365 4.325 3.960 0.000 0.000 0.208 194 G HA3 0.365 4.325 3.960 0.000 0.000 0.208 194 G C 0.657 175.693 174.900 0.227 0.000 1.152 194 G CA 0.477 45.631 45.100 0.091 0.000 0.789 194 G HN 0.737 nan 8.290 nan 0.000 0.531 195 A N 0.879 123.767 122.820 0.113 0.000 2.462 195 A HA 0.537 4.857 4.320 0.000 0.000 0.243 195 A C -2.095 175.472 177.584 -0.029 0.000 1.076 195 A CA -0.944 51.127 52.037 0.058 0.000 0.773 195 A CB 0.295 19.307 19.000 0.019 0.000 1.010 195 A HN 0.147 nan 8.150 nan 0.000 0.493 196 P HA 0.079 nan 4.420 nan 0.000 0.266 196 P C 1.056 178.192 177.300 -0.273 0.000 1.195 196 P CA 0.097 62.781 63.100 -0.692 0.000 0.768 196 P CB 0.561 31.709 31.700 -0.919 0.000 0.838 197 V N -0.183 119.635 119.914 -0.161 0.000 2.951 197 V HA 0.114 4.234 4.120 0.000 0.000 0.255 197 V C 0.487 176.607 176.094 0.043 0.000 1.088 197 V CA 1.240 63.530 62.300 -0.017 0.000 1.109 197 V CB -1.114 30.738 31.823 0.049 0.000 0.724 197 V HN 0.593 nan 8.190 nan 0.000 0.471 198 H N -1.091 117.915 119.070 -0.107 0.000 3.112 198 H HA 0.693 5.249 4.556 0.000 0.000 0.347 198 H C -1.673 173.655 175.328 0.001 0.000 1.188 198 H CA -1.229 54.786 56.048 -0.054 0.000 1.240 198 H CB 1.548 31.259 29.762 -0.085 0.000 1.920 198 H HN 0.176 nan 8.280 nan 0.000 0.535 199 I N 4.937 125.161 120.570 -0.577 0.000 2.447 199 I HA 0.600 4.770 4.170 0.000 0.000 0.287 199 I C 0.665 176.433 176.117 -0.583 0.000 1.023 199 I CA 0.314 61.315 61.300 -0.498 0.000 1.083 199 I CB 1.417 39.255 38.000 -0.270 0.000 1.245 199 I HN 0.992 nan 8.210 nan 0.000 0.434 200 G N 5.074 113.635 108.800 -0.399 0.000 2.501 200 G HA2 -0.149 3.811 3.960 0.000 0.000 0.213 200 G HA3 -0.149 3.811 3.960 0.000 0.000 0.213 200 G C -0.492 174.423 174.900 0.024 0.000 1.158 200 G CA -0.877 44.126 45.100 -0.162 0.000 1.079 200 G HN 0.524 nan 8.290 nan 0.000 0.586 201 E N 1.954 122.226 120.200 0.119 0.000 3.471 201 E HA -0.028 4.322 4.350 0.000 0.000 0.240 201 E C -1.231 175.523 176.600 0.257 0.000 0.916 201 E CA 0.570 57.073 56.400 0.172 0.000 0.943 201 E CB 0.691 30.469 29.700 0.130 0.000 0.889 201 E HN 0.174 nan 8.360 nan 0.000 0.575 202 P HA -0.141 nan 4.420 nan 0.000 0.215 202 P C 1.387 178.628 177.300 -0.098 0.000 1.153 202 P CA 1.493 64.609 63.100 0.027 0.000 0.853 202 P CB 0.190 31.916 31.700 0.044 0.000 0.788 203 G N 0.467 109.239 108.800 -0.046 0.000 2.469 203 G HA2 -0.276 3.685 3.960 0.000 0.000 0.220 203 G HA3 -0.276 3.685 3.960 0.000 0.000 0.220 203 G C 1.476 176.306 174.900 -0.117 0.000 1.136 203 G CA 0.586 45.644 45.100 -0.070 0.000 0.759 203 G HN 0.167 nan 8.290 nan 0.000 0.562 204 R N -0.080 120.334 120.500 -0.144 0.000 2.341 204 R HA 0.124 4.464 4.340 0.000 0.000 0.213 204 R C 1.843 177.943 176.300 -0.333 0.000 1.082 204 R CA 0.277 56.235 56.100 -0.236 0.000 1.017 204 R CB -0.577 29.540 30.300 -0.304 0.000 0.860 204 R HN 0.415 nan 8.270 nan 0.000 0.473 205 L N -0.795 120.225 121.223 -0.339 0.000 2.693 205 L HA 0.223 4.564 4.340 0.000 0.000 0.235 205 L C 0.604 177.357 176.870 -0.194 0.000 1.127 205 L CA 0.300 54.944 54.840 -0.327 0.000 0.914 205 L CB 0.366 42.142 42.059 -0.471 0.000 1.193 205 L HN 0.343 nan 8.230 nan 0.000 0.502 206 G N 1.437 110.148 108.800 -0.148 0.000 2.149 206 G HA2 -0.269 3.691 3.960 0.000 0.000 0.235 206 G HA3 -0.269 3.691 3.960 0.000 0.000 0.235 206 G C 0.075 174.935 174.900 -0.067 0.000 1.018 206 G CA -0.199 44.850 45.100 -0.084 0.000 0.728 206 G HN 0.295 nan 8.290 nan 0.000 0.508 207 I N 1.012 121.516 120.570 -0.110 0.000 2.307 207 I HA 0.214 4.384 4.170 0.000 0.000 0.287 207 I C 0.596 176.678 176.117 -0.059 0.000 1.054 207 I CA -0.253 60.990 61.300 -0.095 0.000 1.218 207 I CB 1.142 38.987 38.000 -0.258 0.000 1.398 207 I HN 0.189 nan 8.210 nan 0.000 0.475 208 N N 5.950 124.644 118.700 -0.010 0.000 3.170 208 N HA 0.179 4.919 4.740 0.000 0.000 0.305 208 N C -1.284 174.240 175.510 0.025 0.000 1.499 208 N CA -0.073 52.977 53.050 0.001 0.000 1.110 208 N CB 0.180 38.669 38.487 0.003 0.000 1.390 208 N HN 0.614 nan 8.380 nan 0.000 0.508 209 D N 0.565 120.983 120.400 0.029 0.000 3.385 209 D HA -0.070 4.570 4.640 0.000 0.000 0.128 209 D C 0.375 176.743 176.300 0.114 0.000 0.834 209 D CA -0.276 53.761 54.000 0.061 0.000 1.906 209 D CB -0.340 40.499 40.800 0.066 0.000 1.914 209 D HN 0.169 nan 8.370 nan 0.000 0.878 210 L N 1.499 122.776 121.223 0.090 0.000 2.465 210 L HA -0.019 4.321 4.340 0.000 0.000 0.224 210 L C 2.224 179.264 176.870 0.284 0.000 1.145 210 L CA 1.253 56.191 54.840 0.164 0.000 0.834 210 L CB -0.388 41.716 42.059 0.075 0.000 0.944 210 L HN 0.461 nan 8.230 nan 0.000 0.451 211 S N -0.550 115.256 115.700 0.176 0.000 2.489 211 S HA -0.032 4.438 4.470 0.000 0.000 0.228 211 S C 1.093 175.770 174.600 0.128 0.000 0.995 211 S CA 0.073 58.355 58.200 0.136 0.000 0.934 211 S CB -0.089 63.162 63.200 0.085 0.000 0.771 211 S HN 0.392 nan 8.310 nan 0.000 0.522 212 R N 2.694 123.288 120.500 0.158 0.000 2.664 212 R HA 0.378 4.718 4.340 0.000 0.000 0.281 212 R C -2.916 173.440 176.300 0.093 0.000 1.383 212 R CA -1.690 54.468 56.100 0.095 0.000 1.563 212 R CB 0.866 31.206 30.300 0.066 0.000 1.131 212 R HN 0.355 nan 8.270 nan 0.000 0.599 213 P HA 0.052 nan 4.420 nan 0.000 0.281 213 P C -0.308 176.796 177.300 -0.326 0.000 1.252 213 P CA -0.213 62.652 63.100 -0.392 0.000 0.778 213 P CB 1.264 32.654 31.700 -0.517 0.000 0.895 214 D N 1.668 121.807 120.400 -0.435 0.000 2.221 214 D HA -0.073 4.568 4.640 0.000 0.000 0.204 214 D C 0.262 176.032 176.300 -0.882 0.000 0.982 214 D CA 1.627 55.227 54.000 -0.666 0.000 0.857 214 D CB 0.029 40.301 40.800 -0.879 0.000 0.934 214 D HN 0.373 nan 8.370 nan 0.000 0.475 215 F N -1.009 118.861 119.950 -0.134 0.000 2.613 215 F HA 0.484 5.011 4.527 0.000 0.000 0.314 215 F C 1.034 176.765 175.800 -0.115 0.000 1.075 215 F CA -0.746 57.204 58.000 -0.084 0.000 0.945 215 F CB 1.496 40.470 39.000 -0.044 0.000 1.310 215 F HN 0.001 nan 8.300 nan 0.000 0.467 216 G N 1.146 110.030 108.800 0.140 0.000 2.697 216 G HA2 -0.126 3.834 3.960 0.000 0.000 0.240 216 G HA3 -0.126 3.834 3.960 0.000 0.000 0.240 216 G C -1.591 173.313 174.900 0.006 0.000 1.346 216 G CA -0.592 44.534 45.100 0.044 0.000 0.887 216 G HN 0.696 nan 8.290 nan 0.000 0.569 217 D N 0.706 121.104 120.400 -0.003 0.000 2.185 217 D HA 0.601 5.241 4.640 0.000 0.000 0.247 217 D C 0.793 177.105 176.300 0.020 0.000 1.027 217 D CA 0.498 54.504 54.000 0.010 0.000 0.861 217 D CB 1.600 42.412 40.800 0.020 0.000 1.202 217 D HN 0.922 nan 8.370 nan 0.000 0.453 218 A N 1.211 124.051 122.820 0.034 0.000 2.366 218 A HA 0.520 4.840 4.320 0.000 0.000 0.249 218 A C 0.338 177.970 177.584 0.080 0.000 1.084 218 A CA -0.353 51.728 52.037 0.073 0.000 0.794 218 A CB 0.521 19.570 19.000 0.082 0.000 1.034 218 A HN 0.470 nan 8.150 nan 0.000 0.491 219 V N -1.053 118.923 119.914 0.103 0.000 3.141 219 V HA 0.880 5.000 4.120 0.000 0.000 0.312 219 V C 0.015 176.157 176.094 0.079 0.000 1.157 219 V CA -0.178 62.174 62.300 0.088 0.000 1.041 219 V CB 1.396 33.281 31.823 0.103 0.000 1.071 219 V HN 1.411 nan 8.190 nan 0.000 0.441 220 S N 1.415 117.151 115.700 0.059 0.000 2.585 220 S HA 0.758 5.228 4.470 0.000 0.000 0.277 220 S C -0.419 174.207 174.600 0.042 0.000 1.241 220 S CA -0.518 57.710 58.200 0.048 0.000 1.041 220 S CB 1.373 64.594 63.200 0.035 0.000 0.987 220 S HN 1.397 nan 8.310 nan 0.000 0.512 221 I N 2.355 122.947 120.570 0.035 0.000 2.439 221 I HA 0.367 4.537 4.170 0.000 0.000 0.283 221 I C -0.088 176.039 176.117 0.017 0.000 1.023 221 I CA -0.860 60.455 61.300 0.025 0.000 1.100 221 I CB 1.152 39.165 38.000 0.022 0.000 1.238 221 I HN 0.959 nan 8.210 nan 0.000 0.445 222 K N 9.561 129.969 120.400 0.013 0.000 2.524 222 K HA 0.134 4.454 4.320 0.000 0.000 0.279 222 K C -1.648 174.956 176.600 0.007 0.000 0.993 222 K CA -0.572 55.721 56.287 0.009 0.000 1.030 222 K CB 0.762 33.266 32.500 0.007 0.000 0.891 222 K HN 0.392 nan 8.250 nan 0.000 0.488 223 P HA -0.176 nan 4.420 nan 0.000 0.221 223 P C 0.821 178.122 177.300 0.002 0.000 1.141 223 P CA 1.721 64.825 63.100 0.006 0.000 0.794 223 P CB 0.024 31.728 31.700 0.006 0.000 0.764 224 G N -0.983 107.817 108.800 0.001 0.000 3.088 224 G HA2 0.017 3.977 3.960 0.000 0.000 0.217 224 G HA3 0.017 3.977 3.960 0.000 0.000 0.217 224 G C 0.368 175.265 174.900 -0.005 0.000 1.159 224 G CA -0.153 44.946 45.100 -0.002 0.000 0.760 224 G HN 0.279 nan 8.290 nan 0.000 0.550 225 E N 0.021 120.218 120.200 -0.005 0.000 2.277 225 E HA 0.449 4.799 4.350 0.000 0.000 0.274 225 E C -0.979 175.609 176.600 -0.021 0.000 1.022 225 E CA -0.494 55.900 56.400 -0.010 0.000 0.853 225 E CB 2.661 32.358 29.700 -0.005 0.000 1.086 225 E HN -0.113 nan 8.360 nan 0.000 0.397 226 V N 4.751 124.643 119.914 -0.036 0.000 2.417 226 V HA 0.259 4.379 4.120 0.000 0.000 0.291 226 V C -2.094 173.936 176.094 -0.105 0.000 1.024 226 V CA -1.997 60.267 62.300 -0.060 0.000 0.861 226 V CB 1.523 33.306 31.823 -0.067 0.000 0.985 226 V HN 0.599 nan 8.190 nan 0.000 0.436 227 P HA 0.192 nan 4.420 nan 0.000 0.271 227 P C -0.908 176.114 177.300 -0.464 0.000 1.220 227 P CA 0.152 63.070 63.100 -0.302 0.000 0.768 227 P CB 1.377 32.926 31.700 -0.252 0.000 0.848 228 V N 4.536 124.099 119.914 -0.584 0.000 2.680 228 V HA 0.485 4.605 4.120 0.000 0.000 0.309 228 V C -0.185 175.424 176.094 -0.809 0.000 1.052 228 V CA -0.463 61.451 62.300 -0.643 0.000 0.908 228 V CB 1.491 32.959 31.823 -0.591 0.000 1.001 228 V HN 0.361 nan 8.190 nan 0.000 0.431 229 F N 2.075 121.747 119.950 -0.462 0.000 2.532 229 F HA 0.655 5.182 4.527 0.000 0.000 0.321 229 F C -0.309 175.335 175.800 -0.261 0.000 1.089 229 F CA -0.554 57.371 58.000 -0.124 0.000 0.926 229 F CB 1.828 40.839 39.000 0.018 0.000 1.168 229 F HN 0.323 nan 8.300 nan 0.000 0.459 230 W N 1.288 122.740 121.300 0.253 0.000 2.844 230 W HA 0.678 5.338 4.660 0.000 0.000 0.340 230 W C -0.568 176.080 176.519 0.214 0.000 1.093 230 W CA -1.635 55.818 57.345 0.179 0.000 1.212 230 W CB 2.071 31.625 29.460 0.156 0.000 1.422 230 W HN 0.613 nan 8.180 nan 0.000 0.515 231 A N 2.121 125.175 122.820 0.391 0.000 2.440 231 A HA 0.492 4.812 4.320 0.000 0.000 0.251 231 A C -0.015 177.738 177.584 0.281 0.000 1.089 231 A CA 0.035 52.241 52.037 0.282 0.000 0.779 231 A CB -0.028 19.097 19.000 0.208 0.000 1.022 231 A HN 0.713 nan 8.150 nan 0.000 0.492 232 C N 0.333 119.767 119.300 0.223 0.000 2.913 232 C HA 0.837 5.297 4.460 0.000 0.000 0.322 232 C C 1.294 176.359 174.990 0.124 0.000 1.292 232 C CA -0.037 59.084 59.018 0.171 0.000 1.649 232 C CB 1.136 28.967 27.740 0.151 0.000 2.139 232 C HN 1.167 nan 8.230 nan 0.000 0.475 233 G N 0.076 108.939 108.800 0.105 0.000 2.990 233 G HA2 0.170 4.130 3.960 0.000 0.000 0.206 233 G HA3 0.170 4.130 3.960 0.000 0.000 0.206 233 G C 0.788 175.739 174.900 0.085 0.000 1.169 233 G CA 1.018 46.184 45.100 0.110 0.000 0.819 233 G HN 1.645 nan 8.290 nan 0.000 0.517 234 V N -3.800 116.112 119.914 -0.004 0.000 3.621 234 V HA 0.164 4.285 4.120 0.000 0.000 0.285 234 V C 2.106 178.098 176.094 -0.169 0.000 1.346 234 V CA 0.974 63.172 62.300 -0.170 0.000 1.104 234 V CB -0.317 31.230 31.823 -0.460 0.000 0.913 234 V HN 0.060 nan 8.190 nan 0.000 0.432 235 T N 2.052 116.598 114.554 -0.013 0.000 2.737 235 T HA -0.080 4.270 4.350 0.000 0.000 0.269 235 T C -0.121 174.604 174.700 0.041 0.000 1.040 235 T CA 2.626 64.761 62.100 0.059 0.000 1.142 235 T CB -0.980 67.967 68.868 0.132 0.000 0.861 235 T HN 0.513 nan 8.240 nan 0.000 0.456 236 P HA -0.058 nan 4.420 nan 0.000 0.216 236 P C 1.613 178.703 177.300 -0.350 0.000 1.150 236 P CA 1.089 64.121 63.100 -0.114 0.000 0.837 236 P CB -0.051 31.515 31.700 -0.222 0.000 0.786 237 Q N -0.936 118.637 119.800 -0.378 0.000 2.170 237 Q HA -0.108 4.232 4.340 0.000 0.000 0.203 237 Q C 2.161 177.885 176.000 -0.461 0.000 0.976 237 Q CA 1.490 56.943 55.803 -0.583 0.000 0.858 237 Q CB -0.617 27.876 28.738 -0.408 0.000 0.907 237 Q HN 0.186 nan 8.270 nan 0.000 0.433 238 A N 0.904 123.611 122.820 -0.188 0.000 1.969 238 A HA -0.065 4.255 4.320 0.000 0.000 0.218 238 A C 2.240 179.715 177.584 -0.182 0.000 1.169 238 A CA 1.413 53.410 52.037 -0.066 0.000 0.635 238 A CB -0.551 18.491 19.000 0.069 0.000 0.810 238 A HN 0.386 nan 8.150 nan 0.000 0.445 239 A N -0.415 122.257 122.820 -0.246 0.000 1.930 239 A HA 0.247 4.567 4.320 0.000 0.000 0.217 239 A C 1.433 178.752 177.584 -0.442 0.000 1.175 239 A CA 1.002 52.828 52.037 -0.351 0.000 0.627 239 A CB -0.838 17.872 19.000 -0.482 0.000 0.815 239 A HN 0.293 nan 8.150 nan 0.000 0.443 243 S N -0.131 115.365 115.700 -0.340 0.000 2.559 243 S HA 0.422 4.893 4.470 0.000 0.000 0.226 243 S C 1.240 175.799 174.600 -0.068 0.000 1.000 243 S CA 0.673 58.755 58.200 -0.197 0.000 0.948 243 S CB 0.677 63.724 63.200 -0.255 0.000 0.870 243 S HN 2.046 nan 8.310 nan 0.000 0.497 244 G N 2.867 111.592 108.800 -0.125 0.000 2.338 244 G HA2 -0.247 3.713 3.960 0.000 0.000 0.296 244 G HA3 -0.247 3.713 3.960 0.000 0.000 0.296 244 G C 0.197 174.939 174.900 -0.263 0.000 1.040 244 G CA 0.318 45.347 45.100 -0.118 0.000 1.004 244 G HN 1.089 nan 8.290 nan 0.000 0.509 245 V N -1.808 117.826 119.914 -0.467 0.000 2.485 245 V HA 0.402 4.523 4.120 0.000 0.000 0.287 245 V C 0.044 175.781 176.094 -0.596 0.000 1.022 245 V CA -0.598 61.160 62.300 -0.903 0.000 1.067 245 V CB 0.994 32.265 31.823 -0.920 0.000 0.967 245 V HN 0.131 nan 8.190 nan 0.000 0.479 246 P HA -0.115 nan 4.420 nan 0.000 0.217 246 P C -0.128 177.140 177.300 -0.053 0.000 1.162 246 P CA 1.786 64.757 63.100 -0.215 0.000 0.901 246 P CB 0.035 31.654 31.700 -0.136 0.000 0.793 247 F N -1.865 117.878 119.950 -0.344 0.000 2.605 247 F HA 0.635 5.162 4.527 0.000 0.000 0.320 247 F C -1.679 173.950 175.800 -0.285 0.000 1.159 247 F CA -0.949 56.921 58.000 -0.215 0.000 0.999 247 F CB 1.223 40.160 39.000 -0.105 0.000 1.258 247 F HN -0.084 nan 8.300 nan 0.000 0.464 248 A N 6.082 128.479 122.820 -0.704 0.000 2.572 248 A HA 0.868 5.188 4.320 0.000 0.000 0.295 248 A C -1.940 175.329 177.584 -0.525 0.000 1.072 248 A CA -0.666 51.045 52.037 -0.544 0.000 0.691 248 A CB 1.546 20.269 19.000 -0.462 0.000 1.291 248 A HN 0.691 nan 8.150 nan 0.000 0.404 249 I N 1.793 122.155 120.570 -0.347 0.000 2.447 249 I HA 0.537 4.707 4.170 0.000 0.000 0.287 249 I C 0.276 176.415 176.117 0.036 0.000 1.023 249 I CA -0.290 60.921 61.300 -0.147 0.000 1.083 249 I CB 2.457 40.325 38.000 -0.220 0.000 1.245 249 I HN 0.900 nan 8.210 nan 0.000 0.434 250 T N 1.037 115.705 114.554 0.189 0.000 2.742 250 T HA 0.538 4.888 4.350 0.000 0.000 0.282 250 T C -0.406 174.433 174.700 0.231 0.000 1.025 250 T CA -0.775 61.431 62.100 0.177 0.000 1.020 250 T CB 1.643 70.558 68.868 0.077 0.000 1.317 250 T HN 0.581 nan 8.240 nan 0.000 0.538 251 H N -0.400 118.749 119.070 0.132 0.000 2.499 251 H HA 0.631 5.188 4.556 0.000 0.000 0.352 251 H C -0.816 174.532 175.328 0.033 0.000 1.237 251 H CA -0.791 55.279 56.048 0.036 0.000 1.343 251 H CB 0.517 30.284 29.762 0.008 0.000 1.578 251 H HN 0.517 nan 8.280 nan 0.000 0.577 252 S N 1.948 117.616 115.700 -0.053 0.000 2.499 252 S HA 0.242 4.712 4.470 0.000 0.000 0.279 252 S C -2.454 172.225 174.600 0.132 0.000 1.219 252 S CA -1.119 57.028 58.200 -0.088 0.000 1.062 252 S CB 0.938 63.999 63.200 -0.232 0.000 0.978 252 S HN 0.511 nan 8.310 nan 0.000 0.489 253 P HA 0.057 nan 4.420 nan 0.000 0.259 253 P C 0.959 178.412 177.300 0.255 0.000 1.163 253 P CA 1.273 64.455 63.100 0.137 0.000 0.760 253 P CB 0.076 31.819 31.700 0.072 0.000 0.762 254 G N 1.040 109.937 108.800 0.162 0.000 2.195 254 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 254 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 254 G C -0.193 174.550 174.900 -0.262 0.000 0.984 254 G CA -0.316 44.751 45.100 -0.055 0.000 0.633 254 G HN 0.482 nan 8.290 nan 0.000 0.525 258 I N 6.090 126.345 120.570 -0.525 0.000 2.379 258 I HA 0.224 4.394 4.170 0.000 0.000 0.290 258 I C 0.860 176.569 176.117 -0.680 0.000 1.063 258 I CA -0.016 61.037 61.300 -0.411 0.000 1.351 258 I CB 1.191 39.066 38.000 -0.207 0.000 1.410 258 I HN 0.736 nan 8.210 nan 0.000 0.505 259 T N 1.047 115.376 114.554 -0.375 0.000 2.833 259 T HA 0.203 4.553 4.350 0.000 0.000 0.292 259 T C 0.548 175.179 174.700 -0.115 0.000 1.031 259 T CA -0.575 61.401 62.100 -0.208 0.000 0.937 259 T CB 1.241 70.153 68.868 0.073 0.000 1.256 259 T HN 0.448 nan 8.240 nan 0.000 0.551 260 D N -0.160 120.225 120.400 -0.025 0.000 2.363 260 D HA 0.227 4.867 4.640 0.000 0.000 0.214 260 D C -0.126 176.175 176.300 0.001 0.000 1.093 260 D CA 0.040 54.030 54.000 -0.017 0.000 0.837 260 D CB 0.176 40.979 40.800 0.005 0.000 0.948 260 D HN 0.290 nan 8.370 nan 0.000 0.507 261 V N 3.082 123.003 119.914 0.013 0.000 2.406 261 V HA 0.228 4.348 4.120 0.000 0.000 0.272 261 V C -1.895 174.205 176.094 0.010 0.000 1.043 261 V CA -1.535 60.779 62.300 0.023 0.000 0.915 261 V CB 1.418 33.268 31.823 0.044 0.000 0.988 261 V HN -0.080 nan 8.190 nan 0.000 0.466 262 P HA 0.000 nan 4.420 nan 0.000 0.216 262 P CA 0.000 63.102 63.100 0.004 0.000 0.800 262 P CB 0.000 31.705 31.700 0.009 0.000 0.726