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 1t5c_1_B DATA FIRST_RESID 5 DATA SEQUENCE GAVAVCVRVR PLNXXXXXXX XXAQVYWKTD NNVIYQVDGS KSFNFDRVFH DATA SEQUENCE GNETTKNVYE EIAAPIIDSA IQGYNGTIFA YGQTASGKTY TMMGSEDHLG DATA SEQUENCE VIPRAIHDIF QKIKKFPDRE FLLRVSYMEI YNETITDLLC GTQKMKPLII DATA SEQUENCE REDVNRNVYV ADLTEEVVYT SEMALKWITK GEKSRHYGET KMNQRSSRSH DATA SEQUENCE TIFRMILESR EKXXXXXXXX SVKVSHLNLV DLAGSERAAX XXXXXXXLKE DATA SEQUENCE GCNINRSLFI LGQVIKKLSD GQVGGFINYR DSKLTRILQN SLGGNAKTRI DATA SEQUENCE ICTITPVSFD ETLTALQFAS TAKYMKNTPY VNEVS 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 5 G C 0.000 174.858 174.900 -0.070 0.000 0.946 5 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 6 A N 1.205 123.988 122.820 -0.061 0.000 1.972 6 A HA 0.400 4.729 4.320 0.016 0.000 0.219 6 A C 1.065 178.619 177.584 -0.049 0.000 1.169 6 A CA 1.763 53.761 52.037 -0.065 0.000 0.635 6 A CB 0.118 19.094 19.000 -0.039 0.000 0.810 6 A HN 1.233 nan 8.150 nan 0.000 0.446 7 V N -1.682 118.208 119.914 -0.040 0.000 2.789 7 V HA 0.737 4.867 4.120 0.016 0.000 0.311 7 V C -0.360 175.708 176.094 -0.044 0.000 1.073 7 V CA -0.200 62.079 62.300 -0.034 0.000 0.921 7 V CB 1.485 33.287 31.823 -0.035 0.000 1.009 7 V HN 0.695 nan 8.190 nan 0.000 0.426 8 A N 3.243 126.042 122.820 -0.035 0.000 2.517 8 A HA 0.886 5.216 4.320 0.016 0.000 0.297 8 A C -1.485 176.086 177.584 -0.022 0.000 1.050 8 A CA -0.494 51.524 52.037 -0.032 0.000 0.694 8 A CB 1.960 20.947 19.000 -0.021 0.000 1.277 8 A HN 0.735 nan 8.150 nan 0.000 0.400 9 V N 0.896 120.798 119.914 -0.019 0.000 2.769 9 V HA 0.726 4.856 4.120 0.016 0.000 0.312 9 V C 0.216 176.302 176.094 -0.014 0.000 1.061 9 V CA -0.323 61.958 62.300 -0.033 0.000 0.931 9 V CB 1.340 33.128 31.823 -0.059 0.000 1.010 9 V HN 1.668 nan 8.190 nan 0.000 0.433 10 C N 2.525 121.774 119.300 -0.085 0.000 3.285 10 C HA 0.966 5.436 4.460 0.016 0.000 0.320 10 C C -0.843 174.010 174.990 -0.228 0.000 1.411 10 C CA -0.633 58.346 59.018 -0.066 0.000 1.429 10 C CB 1.321 29.144 27.740 0.138 0.000 1.812 10 C HN 0.646 nan 8.230 nan 0.000 0.454 11 V N 1.033 120.841 119.914 -0.177 0.000 2.962 11 V HA 0.761 4.890 4.120 0.016 0.000 0.313 11 V C -0.493 175.607 176.094 0.012 0.000 1.099 11 V CA -0.474 61.696 62.300 -0.217 0.000 0.971 11 V CB 2.030 33.610 31.823 -0.405 0.000 1.028 11 V HN 1.045 nan 8.190 nan 0.000 0.430 12 R N 2.007 122.493 120.500 -0.024 0.000 2.532 12 R HA 0.731 5.080 4.340 0.016 0.000 0.297 12 R C -1.906 174.381 176.300 -0.021 0.000 0.984 12 R CA -0.402 55.715 56.100 0.029 0.000 0.884 12 R CB 2.060 32.340 30.300 -0.033 0.000 1.182 12 R HN 0.536 nan 8.270 nan 0.000 0.442 13 V N 4.907 124.825 119.914 0.008 0.000 2.407 13 V HA 0.354 4.484 4.120 0.016 0.000 0.278 13 V C 0.515 176.597 176.094 -0.021 0.000 1.037 13 V CA -0.778 61.519 62.300 -0.005 0.000 0.900 13 V CB 1.202 33.048 31.823 0.038 0.000 0.983 13 V HN 0.637 nan 8.190 nan 0.000 0.459 14 R N 7.588 128.058 120.500 -0.049 0.000 2.343 14 R HA 0.179 4.529 4.340 0.016 0.000 0.326 14 R C -2.284 173.983 176.300 -0.055 0.000 1.055 14 R CA -1.490 54.558 56.100 -0.086 0.000 0.961 14 R CB 0.701 30.947 30.300 -0.089 0.000 0.978 14 R HN 0.483 nan 8.270 nan 0.000 0.443 15 P HA -0.121 nan 4.420 nan 0.000 0.266 15 P C -0.107 177.176 177.300 -0.029 0.000 1.186 15 P CA -0.076 63.005 63.100 -0.032 0.000 0.767 15 P CB 0.446 32.119 31.700 -0.045 0.000 0.820 16 L N 1.847 123.065 121.223 -0.008 0.000 2.453 16 L HA 0.008 4.358 4.340 0.016 0.000 0.274 16 L C 1.589 178.451 176.870 -0.014 0.000 1.270 16 L CA 0.918 55.755 54.840 -0.004 0.000 0.822 16 L CB -1.442 40.618 42.059 0.002 0.000 1.091 16 L HN 0.683 nan 8.230 nan 0.000 0.546 28 Q N 2.028 121.754 119.800 -0.124 0.000 2.327 28 Q HA 0.610 4.959 4.340 0.016 0.000 0.270 28 Q C -1.323 174.379 176.000 -0.496 0.000 1.022 28 Q CA -0.531 55.084 55.803 -0.313 0.000 0.773 28 Q CB 1.879 30.405 28.738 -0.354 0.000 1.251 28 Q HN 0.639 nan 8.270 nan 0.000 0.457 29 V N 5.430 125.101 119.914 -0.404 0.000 2.406 29 V HA 0.118 4.248 4.120 0.016 0.000 0.272 29 V C -0.368 175.480 176.094 -0.410 0.000 1.043 29 V CA 0.030 62.161 62.300 -0.282 0.000 0.915 29 V CB 0.542 32.295 31.823 -0.117 0.000 0.988 29 V HN 0.849 nan 8.190 nan 0.000 0.466 30 Y N 2.257 122.563 120.300 0.009 0.000 2.444 30 Y HA 0.325 4.886 4.550 0.018 0.000 0.249 30 Y C 0.187 175.727 175.900 -0.600 0.000 1.134 30 Y CA -0.675 57.289 58.100 -0.227 0.000 1.261 30 Y CB 0.389 38.783 38.460 -0.109 0.000 1.143 30 Y HN 0.552 nan 8.280 nan 0.000 0.523 31 W N -0.274 121.121 121.300 0.158 0.000 3.031 31 W HA 0.652 5.321 4.660 0.015 0.000 0.337 31 W C -0.707 175.739 176.519 -0.121 0.000 1.187 31 W CA -1.173 56.204 57.345 0.054 0.000 1.166 31 W CB 1.466 30.980 29.460 0.090 0.000 1.437 31 W HN -0.515 nan 8.180 nan 0.000 0.551 32 K N 0.242 120.577 120.400 -0.108 0.000 2.536 32 K HA 0.668 4.998 4.320 0.016 0.000 0.269 32 K C -0.897 175.459 176.600 -0.406 0.000 0.965 32 K CA -0.733 55.303 56.287 -0.418 0.000 0.860 32 K CB 2.445 34.421 32.500 -0.873 0.000 1.423 32 K HN 0.430 nan 8.250 nan 0.000 0.438 33 T N -1.652 112.819 114.554 -0.138 0.000 2.887 33 T HA 0.542 4.901 4.350 0.016 0.000 0.288 33 T C -1.252 173.583 174.700 0.224 0.000 1.021 33 T CA -0.687 61.484 62.100 0.118 0.000 1.000 33 T CB 1.584 70.622 68.868 0.284 0.000 1.034 33 T HN 0.412 nan 8.240 nan 0.000 0.467 34 D N 2.500 123.095 120.400 0.324 0.000 2.763 34 D HA 0.287 4.936 4.640 0.016 0.000 0.235 34 D C 0.422 176.865 176.300 0.238 0.000 1.334 34 D CA 0.169 54.337 54.000 0.280 0.000 0.950 34 D CB 1.216 42.209 40.800 0.322 0.000 1.433 34 D HN 0.971 nan 8.370 nan 0.000 0.580 35 N N 3.439 122.271 118.700 0.219 0.000 1.249 35 N HA -0.315 4.434 4.740 0.016 0.000 0.100 35 N C -0.328 175.274 175.510 0.154 0.000 0.804 35 N CA 0.933 54.086 53.050 0.171 0.000 0.834 35 N CB -1.021 37.524 38.487 0.097 0.000 0.912 35 N HN 0.404 nan 8.380 nan 0.000 0.683 36 N N -0.251 118.499 118.700 0.082 0.000 2.523 36 N HA 0.148 4.898 4.740 0.016 0.000 0.208 36 N C -0.654 174.930 175.510 0.124 0.000 1.313 36 N CA 0.391 53.484 53.050 0.071 0.000 0.853 36 N CB -0.467 38.040 38.487 0.033 0.000 1.090 36 N HN 0.386 nan 8.380 nan 0.000 0.463 37 V N 1.026 121.039 119.914 0.165 0.000 2.735 37 V HA 0.439 4.569 4.120 0.016 0.000 0.310 37 V C -0.128 176.143 176.094 0.295 0.000 1.061 37 V CA -0.993 61.424 62.300 0.194 0.000 0.913 37 V CB 2.945 34.860 31.823 0.154 0.000 1.005 37 V HN 0.028 nan 8.190 nan 0.000 0.428 38 I N 5.381 126.160 120.570 0.349 0.000 2.389 38 I HA 0.592 4.772 4.170 0.016 0.000 0.288 38 I C -0.994 175.454 176.117 0.551 0.000 0.999 38 I CA -0.580 60.957 61.300 0.395 0.000 1.129 38 I CB 1.010 39.210 38.000 0.334 0.000 1.288 38 I HN 0.795 nan 8.210 nan 0.000 0.444 39 Y N 4.628 125.170 120.300 0.404 0.000 2.457 39 Y HA 0.517 5.076 4.550 0.016 0.000 0.333 39 Y C -0.429 175.718 175.900 0.412 0.000 1.119 39 Y CA -1.126 57.191 58.100 0.363 0.000 1.143 39 Y CB 0.661 39.232 38.460 0.185 0.000 1.230 39 Y HN 0.511 nan 8.280 nan 0.000 0.469 40 Q N 2.682 122.715 119.800 0.388 0.000 2.322 40 Q HA 0.429 4.779 4.340 0.016 0.000 0.256 40 Q C -1.275 174.741 176.000 0.027 0.000 0.960 40 Q CA -0.688 55.038 55.803 -0.129 0.000 0.934 40 Q CB 1.151 29.729 28.738 -0.268 0.000 1.200 40 Q HN 0.806 nan 8.270 nan 0.000 0.435 41 V N 4.911 124.803 119.914 -0.038 0.000 2.572 41 V HA -0.001 4.129 4.120 0.016 0.000 0.291 41 V C 0.593 176.682 176.094 -0.009 0.000 1.039 41 V CA 0.500 62.828 62.300 0.047 0.000 1.055 41 V CB 0.985 32.810 31.823 0.002 0.000 0.969 41 V HN 1.062 nan 8.190 nan 0.000 0.482 42 D N 2.531 122.941 120.400 0.017 0.000 2.981 42 D HA -0.113 4.537 4.640 0.016 0.000 0.223 42 D C 0.088 176.384 176.300 -0.008 0.000 1.151 42 D CA 1.443 55.441 54.000 -0.003 0.000 0.827 42 D CB -1.077 39.712 40.800 -0.018 0.000 1.101 42 D HN 1.064 nan 8.370 nan 0.000 0.426 43 G N -2.221 106.585 108.800 0.009 0.000 2.663 43 G HA2 0.521 4.490 3.960 0.016 0.000 0.299 43 G HA3 0.521 4.490 3.960 0.016 0.000 0.299 43 G C 0.149 175.068 174.900 0.032 0.000 1.372 43 G CA 0.143 45.255 45.100 0.019 0.000 0.781 43 G HN 0.505 nan 8.290 nan 0.000 0.491 44 S N -1.121 114.600 115.700 0.034 0.000 2.663 44 S HA 0.347 4.827 4.470 0.016 0.000 0.243 44 S C 0.337 174.949 174.600 0.019 0.000 1.009 44 S CA -0.379 57.833 58.200 0.020 0.000 0.988 44 S CB 0.074 63.276 63.200 0.003 0.000 0.896 44 S HN 0.432 nan 8.310 nan 0.000 0.502 45 K N 2.179 122.613 120.400 0.055 0.000 2.118 45 K HA 0.631 4.961 4.320 0.016 0.000 0.264 45 K C -0.291 176.342 176.600 0.056 0.000 1.000 45 K CA -0.208 56.093 56.287 0.024 0.000 0.929 45 K CB 1.214 33.809 32.500 0.159 0.000 1.021 45 K HN 0.437 nan 8.250 nan 0.000 0.463 46 S N 1.042 116.614 115.700 -0.213 0.000 2.558 46 S HA 0.628 5.108 4.470 0.016 0.000 0.277 46 S C -1.427 172.905 174.600 -0.447 0.000 1.143 46 S CA -1.050 57.116 58.200 -0.056 0.000 0.865 46 S CB 0.520 63.745 63.200 0.042 0.000 1.102 46 S HN 0.373 nan 8.310 nan 0.000 0.454 47 F N 1.400 121.403 119.950 0.089 0.000 2.588 47 F HA 0.700 5.236 4.527 0.014 0.000 0.314 47 F C -0.068 175.529 175.800 -0.338 0.000 1.069 47 F CA -0.646 57.268 58.000 -0.143 0.000 0.931 47 F CB 2.176 41.129 39.000 -0.078 0.000 1.260 47 F HN 0.913 nan 8.300 nan 0.000 0.465 48 N N 0.208 118.589 118.700 -0.532 0.000 2.229 48 N HA 0.824 5.574 4.740 0.016 0.000 0.298 48 N C -1.820 173.073 175.510 -1.029 0.000 1.114 48 N CA -0.612 52.123 53.050 -0.524 0.000 0.776 48 N CB 2.156 40.515 38.487 -0.215 0.000 1.501 48 N HN 0.336 nan 8.380 nan 0.000 0.474 49 F N -0.954 119.000 119.950 0.007 0.000 2.643 49 F HA 0.384 4.920 4.527 0.015 0.000 0.314 49 F C 0.582 176.352 175.800 -0.050 0.000 1.096 49 F CA -1.041 56.936 58.000 -0.038 0.000 0.953 49 F CB 1.416 40.390 39.000 -0.044 0.000 1.345 49 F HN 0.344 nan 8.300 nan 0.000 0.468 50 D N 0.039 120.513 120.400 0.123 0.000 2.265 50 D HA -0.096 4.553 4.640 0.016 0.000 0.208 50 D C 0.653 176.957 176.300 0.005 0.000 0.977 50 D CA 1.571 55.592 54.000 0.036 0.000 0.871 50 D CB 0.123 40.933 40.800 0.017 0.000 0.925 50 D HN 0.247 nan 8.370 nan 0.000 0.485 51 R N -1.240 119.273 120.500 0.021 0.000 2.664 51 R HA 0.408 4.758 4.340 0.016 0.000 0.266 51 R C -2.201 174.027 176.300 -0.119 0.000 1.046 51 R CA -0.566 55.455 56.100 -0.132 0.000 0.885 51 R CB 1.535 31.685 30.300 -0.251 0.000 1.254 51 R HN -0.262 nan 8.270 nan 0.000 0.465 52 V N 4.581 124.322 119.914 -0.289 0.000 2.595 52 V HA 0.405 4.535 4.120 0.016 0.000 0.269 52 V C -0.926 174.876 176.094 -0.487 0.000 0.982 52 V CA -0.707 61.461 62.300 -0.220 0.000 0.873 52 V CB 0.831 32.616 31.823 -0.064 0.000 1.051 52 V HN 0.601 nan 8.190 nan 0.000 0.466 53 F N 2.797 122.596 119.950 -0.252 0.000 2.529 53 F HA 0.354 4.890 4.527 0.016 0.000 0.365 53 F C 1.140 176.773 175.800 -0.278 0.000 1.102 53 F CA 0.300 58.148 58.000 -0.254 0.000 1.271 53 F CB 0.132 39.075 39.000 -0.096 0.000 1.120 53 F HN 0.499 nan 8.300 nan 0.000 0.579 54 H N 0.011 119.173 119.070 0.154 0.000 2.482 54 H HA 0.359 4.925 4.556 0.016 0.000 0.344 54 H C 0.937 176.319 175.328 0.090 0.000 1.151 54 H CA -0.440 55.664 56.048 0.094 0.000 1.300 54 H CB 0.884 30.683 29.762 0.063 0.000 1.494 54 H HN 0.800 nan 8.280 nan 0.000 0.542 55 G N 1.121 110.024 108.800 0.172 0.000 3.211 55 G HA2 -0.144 3.826 3.960 0.016 0.000 0.235 55 G HA3 -0.144 3.826 3.960 0.016 0.000 0.235 55 G C 0.319 175.267 174.900 0.079 0.000 1.032 55 G CA 0.380 45.530 45.100 0.082 0.000 1.819 55 G HN 0.918 nan 8.290 nan 0.000 0.590 56 N N -1.296 117.478 118.700 0.123 0.000 1.900 56 N HA -0.023 4.727 4.740 0.016 0.000 0.227 56 N C -0.267 175.325 175.510 0.136 0.000 1.411 56 N CA -0.237 52.877 53.050 0.107 0.000 0.780 56 N CB 0.797 39.339 38.487 0.093 0.000 1.082 56 N HN 0.352 nan 8.380 nan 0.000 0.505 57 E N 2.260 122.566 120.200 0.176 0.000 2.249 57 E HA 0.219 4.579 4.350 0.016 0.000 0.280 57 E C 0.046 176.754 176.600 0.180 0.000 1.016 57 E CA -0.494 56.029 56.400 0.206 0.000 0.830 57 E CB 1.386 31.271 29.700 0.309 0.000 1.081 57 E HN 0.232 nan 8.360 nan 0.000 0.395 58 T N -0.196 114.463 114.554 0.176 0.000 2.813 58 T HA 0.034 4.394 4.350 0.016 0.000 0.297 58 T C 1.147 175.930 174.700 0.139 0.000 1.036 58 T CA -0.601 61.609 62.100 0.184 0.000 1.044 58 T CB 1.062 70.034 68.868 0.173 0.000 0.993 58 T HN 0.319 nan 8.240 nan 0.000 0.535 59 T N 0.777 115.429 114.554 0.163 0.000 3.007 59 T HA -0.039 4.321 4.350 0.016 0.000 0.270 59 T C 1.784 176.529 174.700 0.076 0.000 1.107 59 T CA 0.834 62.985 62.100 0.085 0.000 1.118 59 T CB -0.166 68.757 68.868 0.092 0.000 0.889 59 T HN 0.621 nan 8.240 nan 0.000 0.506 60 K N 1.428 121.887 120.400 0.098 0.000 2.097 60 K HA -0.022 4.307 4.320 0.016 0.000 0.205 60 K C 2.019 178.712 176.600 0.154 0.000 1.050 60 K CA 0.927 57.283 56.287 0.115 0.000 0.938 60 K CB -0.175 32.371 32.500 0.076 0.000 0.718 60 K HN 0.310 nan 8.250 nan 0.000 0.442 61 N N 1.158 119.940 118.700 0.136 0.000 2.106 61 N HA -0.110 4.640 4.740 0.016 0.000 0.188 61 N C 2.082 177.680 175.510 0.146 0.000 1.029 61 N CA 1.020 54.182 53.050 0.187 0.000 0.848 61 N CB -0.456 38.193 38.487 0.268 0.000 1.007 61 N HN -0.059 nan 8.380 nan 0.000 0.423 62 V N 1.225 121.069 119.914 -0.117 0.000 2.287 62 V HA -0.266 3.863 4.120 0.016 0.000 0.248 62 V C 2.145 178.149 176.094 -0.150 0.000 1.053 62 V CA 1.593 63.595 62.300 -0.497 0.000 1.027 62 V CB -0.755 30.704 31.823 -0.606 0.000 0.646 62 V HN 0.267 nan 8.190 nan 0.000 0.447 63 Y N 1.088 121.329 120.300 -0.098 0.000 2.114 63 Y HA -0.226 4.333 4.550 0.016 0.000 0.284 63 Y C 2.601 178.502 175.900 0.002 0.000 1.143 63 Y CA 2.186 60.259 58.100 -0.045 0.000 1.135 63 Y CB -0.238 38.202 38.460 -0.032 0.000 0.980 63 Y HN 0.320 nan 8.280 nan 0.000 0.499 64 E N -0.194 120.048 120.200 0.071 0.000 2.110 64 E HA -0.220 4.140 4.350 0.016 0.000 0.193 64 E C 2.072 178.654 176.600 -0.030 0.000 0.988 64 E CA 1.587 58.009 56.400 0.038 0.000 0.804 64 E CB -0.088 29.696 29.700 0.140 0.000 0.745 64 E HN 0.655 nan 8.360 nan 0.000 0.458 65 E N -0.129 120.094 120.200 0.038 0.000 2.086 65 E HA -0.092 4.268 4.350 0.016 0.000 0.190 65 E C 2.006 178.618 176.600 0.019 0.000 0.975 65 E CA 0.525 56.969 56.400 0.074 0.000 0.813 65 E CB 0.271 30.107 29.700 0.226 0.000 0.768 65 E HN 0.182 nan 8.360 nan 0.000 0.457 66 I N 0.593 121.152 120.570 -0.018 0.000 2.499 66 I HA -0.002 4.177 4.170 0.016 0.000 0.243 66 I C 2.440 178.454 176.117 -0.171 0.000 1.085 66 I CA 0.749 62.015 61.300 -0.057 0.000 1.422 66 I CB -1.386 36.596 38.000 -0.030 0.000 1.165 66 I HN -0.038 nan 8.210 nan 0.000 0.440 67 A N 1.220 123.842 122.820 -0.331 0.000 1.855 67 A HA -0.051 4.279 4.320 0.016 0.000 0.215 67 A C 2.568 179.862 177.584 -0.485 0.000 1.191 67 A CA 2.075 53.847 52.037 -0.441 0.000 0.613 67 A CB -1.049 17.588 19.000 -0.606 0.000 0.829 67 A HN 0.379 nan 8.150 nan 0.000 0.442 68 A N 0.579 122.960 122.820 -0.732 0.000 1.894 68 A HA -0.209 4.121 4.320 0.016 0.000 0.220 68 A C 0.292 177.788 177.584 -0.146 0.000 1.237 68 A CA 2.458 54.277 52.037 -0.364 0.000 0.660 68 A CB -2.087 16.784 19.000 -0.216 0.000 0.835 68 A HN 0.448 nan 8.150 nan 0.000 0.461 69 P HA -0.168 nan 4.420 nan 0.000 0.216 69 P C 1.344 178.609 177.300 -0.058 0.000 1.150 69 P CA 1.185 64.247 63.100 -0.065 0.000 0.843 69 P CB -0.106 31.555 31.700 -0.064 0.000 0.787 70 I N -1.582 118.937 120.570 -0.084 0.000 2.163 70 I HA -0.173 4.007 4.170 0.016 0.000 0.240 70 I C 2.181 178.282 176.117 -0.026 0.000 1.081 70 I CA 1.410 62.673 61.300 -0.061 0.000 1.353 70 I CB -1.437 36.519 38.000 -0.073 0.000 1.054 70 I HN -0.075 nan 8.210 nan 0.000 0.407 71 I N 1.529 122.083 120.570 -0.027 0.000 2.163 71 I HA -0.296 3.884 4.170 0.016 0.000 0.243 71 I C 2.078 178.211 176.117 0.027 0.000 1.085 71 I CA 1.644 62.951 61.300 0.011 0.000 1.347 71 I CB -0.744 37.289 38.000 0.056 0.000 1.044 71 I HN 0.185 nan 8.210 nan 0.000 0.408 72 D N -0.378 120.044 120.400 0.037 0.000 2.149 72 D HA -0.141 4.509 4.640 0.016 0.000 0.198 72 D C 2.384 178.732 176.300 0.080 0.000 0.990 72 D CA 1.419 55.462 54.000 0.071 0.000 0.839 72 D CB -0.156 40.687 40.800 0.073 0.000 0.948 72 D HN 0.208 nan 8.370 nan 0.000 0.460 73 S N -0.118 115.626 115.700 0.072 0.000 2.387 73 S HA -0.055 4.425 4.470 0.016 0.000 0.226 73 S C 2.068 176.769 174.600 0.169 0.000 1.026 73 S CA 0.772 59.064 58.200 0.153 0.000 0.972 73 S CB -0.201 63.032 63.200 0.055 0.000 0.814 73 S HN 0.359 nan 8.310 nan 0.000 0.477 74 A N 1.951 124.817 122.820 0.077 0.000 1.883 74 A HA -0.050 4.280 4.320 0.016 0.000 0.217 74 A C 1.963 179.555 177.584 0.014 0.000 1.186 74 A CA 1.245 53.306 52.037 0.039 0.000 0.624 74 A CB -0.800 18.199 19.000 -0.002 0.000 0.822 74 A HN 0.494 nan 8.150 nan 0.000 0.444 75 I N -0.277 120.295 120.570 0.002 0.000 2.850 75 I HA -0.202 3.977 4.170 0.016 0.000 0.266 75 I C 1.644 177.733 176.117 -0.046 0.000 1.257 75 I CA 0.804 62.091 61.300 -0.023 0.000 1.465 75 I CB -0.185 37.792 38.000 -0.038 0.000 1.091 75 I HN 0.359 nan 8.210 nan 0.000 0.467 76 Q N 0.240 120.027 119.800 -0.022 0.000 2.282 76 Q HA 0.200 4.550 4.340 0.016 0.000 0.206 76 Q C 1.407 177.313 176.000 -0.157 0.000 0.878 76 Q CA 0.675 56.434 55.803 -0.074 0.000 0.944 76 Q CB 1.006 29.753 28.738 0.017 0.000 1.100 76 Q HN 0.566 nan 8.270 nan 0.000 0.509 77 G N 0.444 109.177 108.800 -0.111 0.000 2.144 77 G HA2 -0.246 3.724 3.960 0.016 0.000 0.218 77 G HA3 -0.246 3.724 3.960 0.016 0.000 0.218 77 G C -0.563 174.234 174.900 -0.171 0.000 0.988 77 G CA -0.442 44.565 45.100 -0.156 0.000 0.659 77 G HN 0.212 nan 8.290 nan 0.000 0.522 78 Y N 1.325 121.609 120.300 -0.028 0.000 2.330 78 Y HA 0.503 5.063 4.550 0.016 0.000 0.336 78 Y C 0.794 176.662 175.900 -0.053 0.000 1.036 78 Y CA -1.316 56.761 58.100 -0.039 0.000 1.125 78 Y CB 0.885 39.327 38.460 -0.031 0.000 1.194 78 Y HN 0.061 nan 8.280 nan 0.000 0.469 79 N N 1.540 120.311 118.700 0.118 0.000 2.518 79 N HA 0.394 5.144 4.740 0.016 0.000 0.266 79 N C -0.101 175.424 175.510 0.026 0.000 1.196 79 N CA 0.151 53.230 53.050 0.049 0.000 0.947 79 N CB 1.411 39.914 38.487 0.028 0.000 1.098 79 N HN 0.887 nan 8.380 nan 0.000 0.450 80 G N 0.034 108.834 108.800 -0.000 0.000 2.701 80 G HA2 0.547 4.517 3.960 0.016 0.000 0.300 80 G HA3 0.547 4.517 3.960 0.016 0.000 0.300 80 G C -1.146 173.713 174.900 -0.068 0.000 1.410 80 G CA -0.345 44.736 45.100 -0.032 0.000 1.014 80 G HN 0.361 nan 8.290 nan 0.000 0.509 81 T N 1.213 115.709 114.554 -0.097 0.000 2.893 81 T HA 0.623 4.983 4.350 0.016 0.000 0.293 81 T C -0.538 174.036 174.700 -0.211 0.000 1.027 81 T CA -0.355 61.623 62.100 -0.203 0.000 0.988 81 T CB 1.678 70.384 68.868 -0.270 0.000 1.043 81 T HN 0.416 nan 8.240 nan 0.000 0.461 82 I N 2.951 123.348 120.570 -0.289 0.000 2.517 82 I HA 0.354 4.533 4.170 0.016 0.000 0.280 82 I C -0.916 175.085 176.117 -0.193 0.000 1.061 82 I CA -0.623 60.578 61.300 -0.165 0.000 1.091 82 I CB 0.843 38.796 38.000 -0.078 0.000 1.205 82 I HN 0.518 nan 8.210 nan 0.000 0.459 83 F N 3.944 123.910 119.950 0.026 0.000 2.378 83 F HA 0.599 5.137 4.527 0.018 0.000 0.319 83 F C 0.886 176.704 175.800 0.030 0.000 1.155 83 F CA -0.363 57.660 58.000 0.037 0.000 1.157 83 F CB 1.054 40.099 39.000 0.075 0.000 1.252 83 F HN 0.422 nan 8.300 nan 0.000 0.550 84 A N 2.402 125.365 122.820 0.239 0.000 2.702 84 A HA 0.448 4.778 4.320 0.016 0.000 0.305 84 A C -1.860 175.788 177.584 0.106 0.000 1.213 84 A CA -0.395 51.716 52.037 0.122 0.000 0.745 84 A CB -0.185 18.849 19.000 0.056 0.000 1.161 84 A HN 0.627 nan 8.150 nan 0.000 0.445 85 Y N 1.682 121.964 120.300 -0.031 0.000 2.360 85 Y HA 0.674 5.233 4.550 0.015 0.000 0.337 85 Y C 0.402 176.211 175.900 -0.152 0.000 1.039 85 Y CA 0.169 58.185 58.100 -0.140 0.000 1.109 85 Y CB 1.745 40.080 38.460 -0.208 0.000 1.201 85 Y HN 1.186 nan 8.280 nan 0.000 0.458 86 G N 4.635 113.250 108.800 -0.308 0.000 2.358 86 G HA2 0.095 4.064 3.960 0.016 0.000 0.303 86 G HA3 0.095 4.064 3.960 0.016 0.000 0.303 86 G C -1.730 173.027 174.900 -0.238 0.000 1.537 86 G CA -1.113 43.897 45.100 -0.148 0.000 0.928 86 G HN 0.792 nan 8.290 nan 0.000 0.656 87 Q N -0.612 119.098 119.800 -0.150 0.000 2.616 87 Q HA 0.248 4.598 4.340 0.016 0.000 0.269 87 Q C 0.141 176.074 176.000 -0.111 0.000 1.148 87 Q CA 0.674 56.401 55.803 -0.125 0.000 1.003 87 Q CB 0.223 28.916 28.738 -0.074 0.000 1.322 87 Q HN 0.497 nan 8.270 nan 0.000 0.518 88 T N 1.589 116.090 114.554 -0.087 0.000 2.832 88 T HA 0.416 4.776 4.350 0.016 0.000 0.296 88 T C 0.228 174.901 174.700 -0.045 0.000 0.968 88 T CA 0.589 62.649 62.100 -0.068 0.000 1.107 88 T CB 0.772 69.605 68.868 -0.059 0.000 0.916 88 T HN 0.792 nan 8.240 nan 0.000 0.517 89 A N 2.491 125.288 122.820 -0.038 0.000 3.294 89 A HA -0.189 4.141 4.320 0.016 0.000 0.242 89 A C 1.733 179.295 177.584 -0.037 0.000 1.282 89 A CA 1.115 53.136 52.037 -0.028 0.000 1.197 89 A CB -2.556 16.433 19.000 -0.019 0.000 1.145 89 A HN 1.077 nan 8.150 nan 0.000 0.898 90 S N -1.798 113.874 115.700 -0.047 0.000 2.458 90 S HA 0.441 4.921 4.470 0.016 0.000 0.223 90 S C 1.986 176.547 174.600 -0.065 0.000 1.019 90 S CA 1.439 59.605 58.200 -0.056 0.000 0.937 90 S CB 0.413 63.575 63.200 -0.063 0.000 0.788 90 S HN 2.512 nan 8.310 nan 0.000 0.511 91 G N 0.923 109.699 108.800 -0.041 0.000 2.174 91 G HA2 -0.116 3.854 3.960 0.016 0.000 0.140 91 G HA3 -0.116 3.854 3.960 0.016 0.000 0.140 91 G C 0.585 175.511 174.900 0.044 0.000 1.031 91 G CA 0.066 45.159 45.100 -0.012 0.000 0.728 91 G HN 0.383 nan 8.290 nan 0.000 0.496 92 K N 0.061 120.469 120.400 0.014 0.000 2.009 92 K HA -0.074 4.256 4.320 0.016 0.000 0.210 92 K C 2.524 179.150 176.600 0.043 0.000 1.049 92 K CA 1.995 58.291 56.287 0.015 0.000 0.929 92 K CB -0.312 32.175 32.500 -0.021 0.000 0.714 92 K HN 0.299 nan 8.250 nan 0.000 0.440 93 T N 0.547 115.131 114.554 0.049 0.000 2.777 93 T HA -0.187 4.173 4.350 0.016 0.000 0.266 93 T C 1.645 176.382 174.700 0.061 0.000 1.040 93 T CA 1.199 63.329 62.100 0.049 0.000 1.141 93 T CB -0.457 68.440 68.868 0.049 0.000 0.868 93 T HN 0.259 nan 8.240 nan 0.000 0.444 94 Y N 2.213 122.497 120.300 -0.026 0.000 2.256 94 Y HA -0.181 4.379 4.550 0.016 0.000 0.288 94 Y C 2.348 178.228 175.900 -0.033 0.000 1.155 94 Y CA 1.288 59.369 58.100 -0.032 0.000 1.203 94 Y CB -0.618 37.815 38.460 -0.044 0.000 0.980 94 Y HN 0.135 nan 8.280 nan 0.000 0.530 95 T N -0.141 114.520 114.554 0.178 0.000 2.976 95 T HA -0.030 4.330 4.350 0.016 0.000 0.257 95 T C 1.745 176.443 174.700 -0.004 0.000 1.051 95 T CA 1.122 63.276 62.100 0.090 0.000 1.141 95 T CB -0.009 68.900 68.868 0.068 0.000 0.881 95 T HN 0.201 nan 8.240 nan 0.000 0.461 96 M N -0.259 119.338 119.600 -0.005 0.000 2.334 96 M HA 0.329 4.818 4.480 0.016 0.000 0.266 96 M C 1.861 178.117 176.300 -0.072 0.000 1.082 96 M CA 1.090 56.375 55.300 -0.025 0.000 1.141 96 M CB -0.557 32.042 32.600 -0.001 0.000 1.380 96 M HN 0.262 nan 8.290 nan 0.000 0.440 97 M N -0.896 118.655 119.600 -0.081 0.000 3.160 97 M HA 0.445 4.935 4.480 0.016 0.000 0.222 97 M C 0.952 177.159 176.300 -0.155 0.000 1.703 97 M CA 1.537 56.768 55.300 -0.114 0.000 1.354 97 M CB -0.098 32.463 32.600 -0.064 0.000 1.115 97 M HN 0.350 nan 8.290 nan 0.000 0.594 98 G N -0.185 108.505 108.800 -0.184 0.000 2.584 98 G HA2 -0.150 3.820 3.960 0.016 0.000 0.229 98 G HA3 -0.150 3.820 3.960 0.016 0.000 0.229 98 G C -0.443 174.351 174.900 -0.177 0.000 1.320 98 G CA -0.230 44.694 45.100 -0.293 0.000 0.891 98 G HN 0.716 nan 8.290 nan 0.000 0.573 99 S N -1.163 114.444 115.700 -0.154 0.000 2.811 99 S HA 0.631 5.111 4.470 0.016 0.000 0.311 99 S C 0.897 175.471 174.600 -0.043 0.000 1.152 99 S CA -0.056 58.104 58.200 -0.066 0.000 0.864 99 S CB 1.791 64.976 63.200 -0.026 0.000 1.226 99 S HN 0.635 nan 8.310 nan 0.000 0.541 100 E N 1.243 121.433 120.200 -0.018 0.000 2.150 100 E HA -0.110 4.250 4.350 0.016 0.000 0.193 100 E C 0.942 177.531 176.600 -0.020 0.000 0.985 100 E CA 1.306 57.695 56.400 -0.018 0.000 0.814 100 E CB -0.367 29.327 29.700 -0.010 0.000 0.752 100 E HN 0.509 nan 8.360 nan 0.000 0.466 101 D N -0.389 120.025 120.400 0.024 0.000 2.144 101 D HA -0.092 4.558 4.640 0.016 0.000 0.200 101 D C 0.173 176.401 176.300 -0.121 0.000 0.978 101 D CA 1.180 55.198 54.000 0.031 0.000 0.833 101 D CB -0.047 40.884 40.800 0.217 0.000 0.961 101 D HN 0.220 nan 8.370 nan 0.000 0.470 102 H N -0.480 118.535 119.070 -0.093 0.000 2.716 102 H HA 0.342 4.908 4.556 0.016 0.000 0.260 102 H C -0.539 174.670 175.328 -0.199 0.000 1.280 102 H CA -0.518 55.449 56.048 -0.135 0.000 1.506 102 H CB 0.184 29.844 29.762 -0.170 0.000 1.514 102 H HN -0.081 nan 8.280 nan 0.000 0.502 103 L N 1.612 122.783 121.223 -0.086 0.000 2.525 103 L HA 0.132 4.481 4.340 0.016 0.000 0.278 103 L C 1.414 178.195 176.870 -0.148 0.000 1.218 103 L CA 0.290 55.059 54.840 -0.119 0.000 0.878 103 L CB 0.472 42.470 42.059 -0.102 0.000 1.127 103 L HN 0.692 nan 8.230 nan 0.000 0.492 104 G N 1.822 110.519 108.800 -0.171 0.000 2.543 104 G HA2 0.351 4.321 3.960 0.016 0.000 0.290 104 G HA3 0.351 4.321 3.960 0.016 0.000 0.290 104 G C 0.990 175.818 174.900 -0.120 0.000 1.310 104 G CA -0.636 44.374 45.100 -0.149 0.000 1.025 104 G HN 0.423 nan 8.290 nan 0.000 0.502 105 V N 0.143 120.035 119.914 -0.037 0.000 2.332 105 V HA -0.199 3.931 4.120 0.016 0.000 0.248 105 V C 2.754 178.846 176.094 -0.003 0.000 1.055 105 V CA 1.755 64.103 62.300 0.079 0.000 1.038 105 V CB -0.772 31.107 31.823 0.093 0.000 0.651 105 V HN 0.567 nan 8.190 nan 0.000 0.450 106 I N 0.558 121.061 120.570 -0.112 0.000 2.090 106 I HA -0.133 4.047 4.170 0.016 0.000 0.236 106 I C 0.222 176.155 176.117 -0.306 0.000 1.064 106 I CA 1.689 62.853 61.300 -0.226 0.000 1.324 106 I CB -1.766 36.000 38.000 -0.390 0.000 1.044 106 I HN 0.327 nan 8.210 nan 0.000 0.399 107 P HA -0.200 nan 4.420 nan 0.000 0.215 107 P C 1.484 178.522 177.300 -0.437 0.000 1.157 107 P CA 1.788 64.638 63.100 -0.416 0.000 0.874 107 P CB -0.226 31.259 31.700 -0.357 0.000 0.790 108 R N 0.036 120.311 120.500 -0.375 0.000 2.096 108 R HA -0.131 4.219 4.340 0.016 0.000 0.240 108 R C 2.607 178.644 176.300 -0.438 0.000 1.139 108 R CA 1.813 57.614 56.100 -0.500 0.000 0.952 108 R CB -1.226 28.496 30.300 -0.963 0.000 0.854 108 R HN 0.169 nan 8.270 nan 0.000 0.436 109 A N 1.083 123.766 122.820 -0.228 0.000 1.940 109 A HA -0.166 4.164 4.320 0.016 0.000 0.219 109 A C 2.140 179.724 177.584 0.001 0.000 1.176 109 A CA 1.334 53.419 52.037 0.080 0.000 0.631 109 A CB -0.499 18.601 19.000 0.167 0.000 0.814 109 A HN 0.210 nan 8.150 nan 0.000 0.446 110 I N -1.505 119.013 120.570 -0.087 0.000 2.133 110 I HA -0.268 3.912 4.170 0.016 0.000 0.238 110 I C 2.415 178.582 176.117 0.083 0.000 1.074 110 I CA 1.746 63.019 61.300 -0.046 0.000 1.342 110 I CB -0.820 37.129 38.000 -0.086 0.000 1.053 110 I HN 0.453 nan 8.210 nan 0.000 0.404 111 H N -0.010 119.085 119.070 0.042 0.000 2.321 111 H HA -0.267 4.299 4.556 0.016 0.000 0.295 111 H C 2.000 177.362 175.328 0.057 0.000 1.102 111 H CA 1.647 57.731 56.048 0.060 0.000 1.266 111 H CB -0.042 29.694 29.762 -0.045 0.000 1.363 111 H HN 0.333 nan 8.280 nan 0.000 0.492 112 D N 0.637 121.120 120.400 0.138 0.000 2.117 112 D HA -0.120 4.530 4.640 0.016 0.000 0.197 112 D C 2.173 178.518 176.300 0.075 0.000 0.987 112 D CA 0.839 54.906 54.000 0.112 0.000 0.829 112 D CB -0.112 40.791 40.800 0.173 0.000 0.961 112 D HN 0.374 nan 8.370 nan 0.000 0.460 113 I N -0.306 120.268 120.570 0.007 0.000 2.226 113 I HA -0.266 3.914 4.170 0.016 0.000 0.245 113 I C 2.105 178.115 176.117 -0.178 0.000 1.100 113 I CA 0.680 61.901 61.300 -0.133 0.000 1.374 113 I CB -0.296 37.539 38.000 -0.274 0.000 1.057 113 I HN -0.058 nan 8.210 nan 0.000 0.413 114 F N 1.092 121.040 119.950 -0.003 0.000 2.186 114 F HA -0.168 4.369 4.527 0.016 0.000 0.299 114 F C 2.709 178.505 175.800 -0.006 0.000 1.090 114 F CA 1.301 59.297 58.000 -0.006 0.000 1.307 114 F CB -0.652 38.371 39.000 0.038 0.000 1.019 114 F HN 0.069 nan 8.300 nan 0.000 0.489 115 Q N -0.027 119.885 119.800 0.185 0.000 2.119 115 Q HA -0.178 4.172 4.340 0.016 0.000 0.201 115 Q C 2.089 178.117 176.000 0.047 0.000 0.972 115 Q CA 1.334 57.196 55.803 0.097 0.000 0.847 115 Q CB -0.176 28.603 28.738 0.068 0.000 0.903 115 Q HN 0.406 nan 8.270 nan 0.000 0.433 116 K N 0.745 121.167 120.400 0.037 0.000 2.116 116 K HA -0.053 4.277 4.320 0.016 0.000 0.203 116 K C 2.177 178.803 176.600 0.043 0.000 1.052 116 K CA 1.024 57.325 56.287 0.024 0.000 0.952 116 K CB -0.174 32.373 32.500 0.077 0.000 0.729 116 K HN 0.314 nan 8.250 nan 0.000 0.446 117 I N -0.735 119.823 120.570 -0.019 0.000 2.530 117 I HA -0.234 3.946 4.170 0.016 0.000 0.257 117 I C 1.435 177.638 176.117 0.144 0.000 1.179 117 I CA 1.372 62.602 61.300 -0.117 0.000 1.440 117 I CB -0.332 37.235 38.000 -0.722 0.000 1.087 117 I HN -0.024 nan 8.210 nan 0.000 0.440 118 K N 1.789 122.238 120.400 0.081 0.000 2.288 118 K HA -0.017 4.313 4.320 0.016 0.000 0.201 118 K C 1.395 177.999 176.600 0.007 0.000 1.048 118 K CA 0.906 57.247 56.287 0.089 0.000 0.956 118 K CB -0.075 32.462 32.500 0.061 0.000 0.746 118 K HN 0.407 nan 8.250 nan 0.000 0.461 119 K N 0.399 120.694 120.400 -0.174 0.000 2.589 119 K HA 0.031 4.361 4.320 0.016 0.000 0.204 119 K C -0.556 175.638 176.600 -0.677 0.000 1.029 119 K CA 0.298 56.328 56.287 -0.428 0.000 1.177 119 K CB 0.161 32.310 32.500 -0.586 0.000 0.902 119 K HN 0.010 nan 8.250 nan 0.000 0.501 120 F N -0.671 119.370 119.950 0.152 0.000 2.566 120 F HA 0.266 4.803 4.527 0.016 0.000 0.352 120 F C -2.163 173.747 175.800 0.183 0.000 1.534 120 F CA -2.275 55.836 58.000 0.186 0.000 1.097 120 F CB 1.267 40.448 39.000 0.302 0.000 1.488 120 F HN -0.107 nan 8.300 nan 0.000 0.562 121 P HA -0.140 nan 4.420 nan 0.000 0.219 121 P C 0.934 178.310 177.300 0.127 0.000 1.146 121 P CA 1.425 64.622 63.100 0.162 0.000 0.808 121 P CB 0.265 32.023 31.700 0.097 0.000 0.779 122 D N -1.026 119.452 120.400 0.130 0.000 2.352 122 D HA 0.018 4.668 4.640 0.016 0.000 0.232 122 D C 0.747 177.060 176.300 0.021 0.000 1.055 122 D CA 0.696 54.740 54.000 0.072 0.000 0.891 122 D CB 0.198 41.044 40.800 0.076 0.000 0.897 122 D HN 0.275 nan 8.370 nan 0.000 0.529 123 R N 0.175 120.681 120.500 0.011 0.000 2.854 123 R HA 0.364 4.714 4.340 0.016 0.000 0.271 123 R C -0.402 175.732 176.300 -0.276 0.000 0.994 123 R CA -0.677 55.307 56.100 -0.193 0.000 0.945 123 R CB 2.469 32.553 30.300 -0.360 0.000 1.194 123 R HN -0.063 nan 8.270 nan 0.000 0.476 124 E N 1.749 121.707 120.200 -0.404 0.000 2.191 124 E HA 0.399 4.759 4.350 0.016 0.000 0.274 124 E C -1.244 175.050 176.600 -0.511 0.000 0.948 124 E CA -0.368 55.869 56.400 -0.271 0.000 0.802 124 E CB 0.882 30.509 29.700 -0.121 0.000 1.137 124 E HN 0.233 nan 8.360 nan 0.000 0.397 125 F N 2.502 122.499 119.950 0.077 0.000 2.764 125 F HA 0.693 5.230 4.527 0.016 0.000 0.347 125 F C -0.843 175.003 175.800 0.077 0.000 1.151 125 F CA -0.977 57.057 58.000 0.058 0.000 1.021 125 F CB 1.542 40.584 39.000 0.071 0.000 1.438 125 F HN 0.369 nan 8.300 nan 0.000 0.516 126 L N 1.915 123.303 121.223 0.276 0.000 5.392 126 L HA 0.333 4.682 4.340 0.016 0.000 0.242 126 L C -2.161 174.704 176.870 -0.008 0.000 1.154 126 L CA -0.182 54.702 54.840 0.073 0.000 0.928 126 L CB -0.005 42.083 42.059 0.048 0.000 1.635 126 L HN 0.458 nan 8.230 nan 0.000 0.382 127 L N 4.017 125.192 121.223 -0.080 0.000 2.313 127 L HA 0.902 5.252 4.340 0.016 0.000 0.268 127 L C -0.044 176.749 176.870 -0.128 0.000 1.010 127 L CA -0.872 53.904 54.840 -0.108 0.000 0.814 127 L CB 1.906 43.865 42.059 -0.167 0.000 1.304 127 L HN 0.727 nan 8.230 nan 0.000 0.441 128 R N 0.177 120.599 120.500 -0.129 0.000 2.564 128 R HA 0.753 5.103 4.340 0.016 0.000 0.284 128 R C -1.070 175.121 176.300 -0.183 0.000 1.031 128 R CA -0.879 55.132 56.100 -0.149 0.000 0.904 128 R CB 1.655 31.874 30.300 -0.135 0.000 1.199 128 R HN 0.476 nan 8.270 nan 0.000 0.443 129 V N -0.417 119.366 119.914 -0.218 0.000 3.302 129 V HA 0.853 4.982 4.120 0.016 0.000 0.316 129 V C -0.300 175.611 176.094 -0.305 0.000 1.111 129 V CA -0.542 61.573 62.300 -0.307 0.000 1.029 129 V CB 1.766 33.488 31.823 -0.169 0.000 1.170 129 V HN 0.915 nan 8.190 nan 0.000 0.452 130 S N -0.454 115.038 115.700 -0.346 0.000 2.588 130 S HA 0.643 5.123 4.470 0.016 0.000 0.269 130 S C -1.526 173.067 174.600 -0.012 0.000 1.157 130 S CA -0.504 57.595 58.200 -0.169 0.000 0.824 130 S CB 1.615 64.721 63.200 -0.156 0.000 1.126 130 S HN 1.024 nan 8.310 nan 0.000 0.464 131 Y N 2.532 122.807 120.300 -0.042 0.000 2.265 131 Y HA 0.385 4.945 4.550 0.016 0.000 0.325 131 Y C -0.904 175.026 175.900 0.050 0.000 1.190 131 Y CA -0.824 57.317 58.100 0.068 0.000 1.224 131 Y CB 0.589 39.169 38.460 0.200 0.000 1.200 131 Y HN 0.863 nan 8.280 nan 0.000 0.421 132 M N 2.954 122.628 119.600 0.124 0.000 2.821 132 M HA 0.702 5.192 4.480 0.016 0.000 0.304 132 M C -1.519 174.744 176.300 -0.062 0.000 1.233 132 M CA -0.715 54.579 55.300 -0.011 0.000 0.851 132 M CB 2.664 35.273 32.600 0.015 0.000 1.723 132 M HN 0.591 nan 8.290 nan 0.000 0.493 133 E N 0.835 121.002 120.200 -0.054 0.000 2.340 133 E HA 0.663 5.022 4.350 0.016 0.000 0.273 133 E C -2.068 174.535 176.600 0.005 0.000 0.891 133 E CA -0.788 55.593 56.400 -0.033 0.000 0.757 133 E CB 2.662 32.320 29.700 -0.069 0.000 1.231 133 E HN 0.835 nan 8.360 nan 0.000 0.439 134 I N 4.172 124.754 120.570 0.020 0.000 2.466 134 I HA 0.401 4.580 4.170 0.016 0.000 0.289 134 I C -1.348 174.762 176.117 -0.012 0.000 1.026 134 I CA -0.809 60.483 61.300 -0.013 0.000 1.078 134 I CB 1.781 39.748 38.000 -0.054 0.000 1.249 134 I HN 0.557 nan 8.210 nan 0.000 0.429 135 Y N 6.701 126.918 120.300 -0.138 0.000 2.399 135 Y HA 0.213 4.772 4.550 0.016 0.000 0.327 135 Y C -0.047 175.792 175.900 -0.101 0.000 1.111 135 Y CA -0.825 57.197 58.100 -0.130 0.000 1.047 135 Y CB 1.371 39.776 38.460 -0.091 0.000 1.259 135 Y HN 0.717 nan 8.280 nan 0.000 0.434 136 N N 4.219 123.183 118.700 0.439 0.000 2.747 136 N HA -0.249 4.501 4.740 0.016 0.000 0.249 136 N C 0.058 175.590 175.510 0.037 0.000 1.107 136 N CA 1.766 54.913 53.050 0.162 0.000 0.707 136 N CB -0.934 37.538 38.487 -0.024 0.000 1.054 136 N HN 0.888 nan 8.380 nan 0.000 0.555 137 E N -2.678 117.536 120.200 0.022 0.000 3.286 137 E HA -0.249 4.111 4.350 0.016 0.000 0.292 137 E C -1.128 175.467 176.600 -0.007 0.000 0.928 137 E CA 1.417 57.816 56.400 -0.001 0.000 0.982 137 E CB -1.374 28.329 29.700 0.006 0.000 1.500 137 E HN 0.464 nan 8.360 nan 0.000 0.441 138 T N 0.991 115.537 114.554 -0.013 0.000 2.788 138 T HA 0.510 4.869 4.350 0.016 0.000 0.296 138 T C 0.392 175.079 174.700 -0.020 0.000 1.009 138 T CA -0.441 61.642 62.100 -0.029 0.000 0.949 138 T CB 0.778 69.605 68.868 -0.068 0.000 0.946 138 T HN 0.111 nan 8.240 nan 0.000 0.453 139 I N 3.277 123.838 120.570 -0.014 0.000 2.452 139 I HA 0.267 4.447 4.170 0.016 0.000 0.287 139 I C 0.908 177.015 176.117 -0.016 0.000 1.079 139 I CA -0.092 61.202 61.300 -0.009 0.000 1.387 139 I CB 0.823 38.822 38.000 -0.002 0.000 1.404 139 I HN 0.480 nan 8.210 nan 0.000 0.522 140 T N 4.597 119.139 114.554 -0.021 0.000 2.863 140 T HA 0.203 4.563 4.350 0.016 0.000 0.285 140 T C -0.672 174.013 174.700 -0.026 0.000 1.009 140 T CA -0.762 61.321 62.100 -0.027 0.000 0.989 140 T CB 1.496 70.337 68.868 -0.044 0.000 1.004 140 T HN 0.540 nan 8.240 nan 0.000 0.455 141 D N 3.217 123.610 120.400 -0.011 0.000 2.256 141 D HA 0.257 4.907 4.640 0.016 0.000 0.250 141 D C 0.840 177.141 176.300 0.002 0.000 1.093 141 D CA -0.297 53.703 54.000 0.000 0.000 0.882 141 D CB 1.268 42.079 40.800 0.018 0.000 1.185 141 D HN 0.581 nan 8.370 nan 0.000 0.437 142 L N 3.084 124.302 121.223 -0.008 0.000 2.640 142 L HA 0.180 4.530 4.340 0.016 0.000 0.230 142 L C 1.170 178.113 176.870 0.123 0.000 1.123 142 L CA 0.050 54.885 54.840 -0.008 0.000 0.900 142 L CB 0.311 42.242 42.059 -0.214 0.000 1.146 142 L HN 0.263 nan 8.230 nan 0.000 0.484 143 L N 1.410 122.724 121.223 0.153 0.000 3.064 143 L HA 0.262 4.612 4.340 0.016 0.000 0.233 143 L C -0.405 176.601 176.870 0.226 0.000 1.333 143 L CA -0.376 54.613 54.840 0.248 0.000 1.140 143 L CB -0.464 41.682 42.059 0.145 0.000 1.519 143 L HN 0.432 nan 8.230 nan 0.000 0.493 144 C N -4.189 115.222 119.300 0.185 0.000 3.037 144 C HA 0.544 5.013 4.460 0.016 0.000 0.335 144 C C 0.783 175.848 174.990 0.126 0.000 1.333 144 C CA -0.451 58.655 59.018 0.146 0.000 1.211 144 C CB 0.946 28.750 27.740 0.108 0.000 1.377 144 C HN 0.341 nan 8.230 nan 0.000 0.451 145 G N 0.152 109.010 108.800 0.097 0.000 3.519 145 G HA2 0.496 4.466 3.960 0.016 0.000 0.269 145 G HA3 0.496 4.466 3.960 0.016 0.000 0.269 145 G C 0.140 175.124 174.900 0.140 0.000 1.028 145 G CA 0.684 45.851 45.100 0.112 0.000 0.809 145 G HN 1.278 nan 8.290 nan 0.000 0.521 146 T N -1.311 113.305 114.554 0.102 0.000 2.882 146 T HA 0.327 4.687 4.350 0.016 0.000 0.287 146 T C 1.130 175.870 174.700 0.068 0.000 0.992 146 T CA -0.528 61.621 62.100 0.081 0.000 1.076 146 T CB 1.779 70.678 68.868 0.052 0.000 0.961 146 T HN 0.092 nan 8.240 nan 0.000 0.490 147 Q N 0.499 120.332 119.800 0.056 0.000 2.572 147 Q HA -0.125 4.225 4.340 0.016 0.000 0.220 147 Q C 0.125 176.123 176.000 -0.004 0.000 0.986 147 Q CA 1.516 57.334 55.803 0.026 0.000 0.937 147 Q CB -0.826 27.924 28.738 0.020 0.000 0.934 147 Q HN 0.704 nan 8.270 nan 0.000 0.521 148 K N -3.386 117.011 120.400 -0.006 0.000 6.384 148 K HA 0.192 4.522 4.320 0.016 0.000 0.807 148 K C -0.969 175.620 176.600 -0.018 0.000 0.954 148 K CA 0.096 56.368 56.287 -0.025 0.000 0.994 148 K CB -0.229 32.250 32.500 -0.035 0.000 1.833 148 K HN 0.116 nan 8.250 nan 0.000 0.905 149 M N 0.329 119.912 119.600 -0.028 0.000 7.319 149 M HA -0.265 4.224 4.480 0.016 0.000 0.268 149 M C -0.913 175.380 176.300 -0.011 0.000 0.480 149 M CA 1.384 56.672 55.300 -0.021 0.000 1.311 149 M CB -0.173 32.416 32.600 -0.018 0.000 0.421 149 M HN 0.470 nan 8.290 nan 0.000 0.265 150 K N 0.974 121.370 120.400 -0.007 0.000 2.474 150 K HA 0.318 4.648 4.320 0.016 0.000 0.313 150 K C -2.782 173.820 176.600 0.003 0.000 1.204 150 K CA -0.874 55.413 56.287 -0.000 0.000 1.122 150 K CB 1.194 33.694 32.500 0.000 0.000 1.407 150 K HN 0.248 nan 8.250 nan 0.000 0.450 151 P HA 0.204 nan 4.420 nan 0.000 0.275 151 P C -0.461 176.849 177.300 0.017 0.000 1.227 151 P CA -0.712 62.394 63.100 0.010 0.000 0.781 151 P CB 0.545 32.251 31.700 0.010 0.000 0.906 152 L N 4.886 126.120 121.223 0.018 0.000 2.494 152 L HA 0.279 4.629 4.340 0.016 0.000 0.251 152 L C -0.630 176.258 176.870 0.030 0.000 1.119 152 L CA -0.277 54.577 54.840 0.024 0.000 1.026 152 L CB -0.801 41.270 42.059 0.020 0.000 1.370 152 L HN 0.181 nan 8.230 nan 0.000 0.426 153 I N 3.346 123.939 120.570 0.037 0.000 2.696 153 I HA 0.006 4.186 4.170 0.016 0.000 0.284 153 I C 1.474 177.622 176.117 0.051 0.000 1.129 153 I CA 0.302 61.624 61.300 0.037 0.000 1.410 153 I CB 1.185 39.203 38.000 0.030 0.000 1.399 153 I HN 0.546 nan 8.210 nan 0.000 0.579 154 I N 3.536 124.129 120.570 0.038 0.000 3.860 154 I HA 0.014 4.193 4.170 0.016 0.000 0.319 154 I C 1.351 177.491 176.117 0.039 0.000 1.279 154 I CA -0.149 61.176 61.300 0.042 0.000 1.220 154 I CB -0.191 37.825 38.000 0.027 0.000 1.027 154 I HN 0.560 nan 8.210 nan 0.000 0.428 155 R N 2.707 123.221 120.500 0.023 0.000 2.500 155 R HA -0.152 4.197 4.340 0.016 0.000 0.281 155 R C 0.123 176.414 176.300 -0.014 0.000 0.953 155 R CA 1.358 57.458 56.100 0.000 0.000 1.108 155 R CB 0.499 30.791 30.300 -0.013 0.000 0.901 155 R HN 0.436 nan 8.270 nan 0.000 0.410 156 E N 2.502 122.688 120.200 -0.023 0.000 3.393 156 E HA -0.001 4.358 4.350 0.016 0.000 0.222 156 E C -0.485 176.099 176.600 -0.026 0.000 1.365 156 E CA 0.815 57.192 56.400 -0.039 0.000 1.555 156 E CB -0.336 29.366 29.700 0.004 0.000 2.373 156 E HN 0.583 nan 8.360 nan 0.000 1.037 157 D N -1.393 119.004 120.400 -0.005 0.000 1.610 157 D HA -0.114 4.536 4.640 0.016 0.000 0.266 157 D C -0.818 175.487 176.300 0.009 0.000 0.397 157 D CA 1.066 55.065 54.000 -0.002 0.000 1.134 157 D CB -0.917 39.877 40.800 -0.011 0.000 1.471 157 D HN 0.350 nan 8.370 nan 0.000 0.812 158 V N 2.306 122.227 119.914 0.011 0.000 2.278 158 V HA 0.279 4.409 4.120 0.016 0.000 0.235 158 V C 0.148 176.266 176.094 0.040 0.000 1.281 158 V CA 1.226 63.541 62.300 0.024 0.000 1.351 158 V CB -1.632 30.207 31.823 0.026 0.000 1.411 158 V HN 0.571 nan 8.190 nan 0.000 0.491 159 N N 2.604 121.325 118.700 0.035 0.000 2.924 159 N HA -0.160 4.590 4.740 0.016 0.000 0.246 159 N C 0.700 176.229 175.510 0.031 0.000 1.120 159 N CA 0.561 53.634 53.050 0.038 0.000 0.691 159 N CB -1.062 37.459 38.487 0.056 0.000 1.036 159 N HN 0.691 nan 8.380 nan 0.000 0.557 160 R N -1.410 119.105 120.500 0.025 0.000 3.891 160 R HA -0.270 4.079 4.340 0.016 0.000 0.297 160 R C -0.706 175.617 176.300 0.038 0.000 1.226 160 R CA 0.802 56.916 56.100 0.023 0.000 0.848 160 R CB -1.334 28.972 30.300 0.010 0.000 1.224 160 R HN 0.469 nan 8.270 nan 0.000 0.530 161 N N 1.179 119.917 118.700 0.064 0.000 2.276 161 N HA -0.058 4.692 4.740 0.016 0.000 0.279 161 N C -0.012 175.609 175.510 0.185 0.000 1.379 161 N CA 0.739 53.860 53.050 0.120 0.000 0.886 161 N CB 0.437 39.043 38.487 0.199 0.000 1.199 161 N HN -0.008 nan 8.380 nan 0.000 0.493 162 V N 4.214 124.196 119.914 0.113 0.000 2.546 162 V HA 0.238 4.368 4.120 0.016 0.000 0.284 162 V C -0.005 176.185 176.094 0.160 0.000 1.050 162 V CA -0.179 62.194 62.300 0.121 0.000 0.981 162 V CB 0.163 31.998 31.823 0.020 0.000 0.990 162 V HN 0.425 nan 8.190 nan 0.000 0.474 163 Y N 2.084 122.353 120.300 -0.052 0.000 2.693 163 Y HA 0.592 5.152 4.550 0.016 0.000 0.331 163 Y C 0.169 176.045 175.900 -0.040 0.000 1.092 163 Y CA -1.161 56.905 58.100 -0.058 0.000 1.131 163 Y CB 2.022 40.453 38.460 -0.050 0.000 1.318 163 Y HN 0.230 nan 8.280 nan 0.000 0.510 164 V N 2.185 122.169 119.914 0.118 0.000 2.192 164 V HA 0.446 4.576 4.120 0.016 0.000 0.264 164 V C 0.047 176.186 176.094 0.075 0.000 1.155 164 V CA -1.195 61.139 62.300 0.057 0.000 1.005 164 V CB -0.412 31.415 31.823 0.007 0.000 1.201 164 V HN 0.806 nan 8.190 nan 0.000 0.468 165 A N 2.776 125.641 122.820 0.075 0.000 2.608 165 A HA 0.129 4.459 4.320 0.016 0.000 0.239 165 A C 1.136 178.738 177.584 0.031 0.000 1.018 165 A CA 0.969 53.034 52.037 0.047 0.000 0.766 165 A CB -0.296 18.721 19.000 0.028 0.000 0.928 165 A HN 0.939 nan 8.150 nan 0.000 0.512 166 D N -1.563 118.851 120.400 0.024 0.000 2.981 166 D HA -0.158 4.492 4.640 0.016 0.000 0.203 166 D C -0.081 176.229 176.300 0.015 0.000 1.049 166 D CA 1.226 55.235 54.000 0.015 0.000 1.003 166 D CB -1.424 39.383 40.800 0.012 0.000 1.085 166 D HN 0.593 nan 8.370 nan 0.000 0.432 167 L N 2.052 123.289 121.223 0.023 0.000 2.367 167 L HA 0.263 4.612 4.340 0.016 0.000 0.275 167 L C 0.631 177.499 176.870 -0.003 0.000 1.129 167 L CA 0.368 55.216 54.840 0.013 0.000 0.839 167 L CB 0.974 43.043 42.059 0.017 0.000 1.133 167 L HN -0.097 nan 8.230 nan 0.000 0.453 168 T N 4.780 119.323 114.554 -0.018 0.000 2.908 168 T HA 0.173 4.533 4.350 0.016 0.000 0.325 168 T C -0.273 174.369 174.700 -0.096 0.000 1.092 168 T CA 0.091 62.157 62.100 -0.056 0.000 1.125 168 T CB 0.073 68.906 68.868 -0.058 0.000 1.016 168 T HN 0.667 nan 8.240 nan 0.000 0.550 169 E N 0.819 120.926 120.200 -0.154 0.000 2.347 169 E HA 0.264 4.624 4.350 0.016 0.000 0.285 169 E C -1.260 175.173 176.600 -0.278 0.000 0.925 169 E CA -0.648 55.642 56.400 -0.184 0.000 0.779 169 E CB 1.780 31.422 29.700 -0.098 0.000 1.233 169 E HN 0.355 nan 8.360 nan 0.000 0.414 170 E N 2.280 122.255 120.200 -0.375 0.000 2.244 170 E HA 0.247 4.607 4.350 0.016 0.000 0.260 170 E C -0.893 175.545 176.600 -0.270 0.000 0.884 170 E CA -0.633 55.497 56.400 -0.450 0.000 0.777 170 E CB 2.164 31.225 29.700 -1.065 0.000 1.197 170 E HN 0.251 nan 8.360 nan 0.000 0.416 171 V N 3.496 123.311 119.914 -0.165 0.000 2.655 171 V HA 0.161 4.291 4.120 0.016 0.000 0.300 171 V C 0.326 176.336 176.094 -0.140 0.000 1.044 171 V CA 0.070 62.274 62.300 -0.160 0.000 1.095 171 V CB 1.170 32.908 31.823 -0.142 0.000 0.952 171 V HN 0.364 nan 8.190 nan 0.000 0.485 172 V N 4.772 124.570 119.914 -0.193 0.000 3.049 172 V HA 0.407 4.537 4.120 0.016 0.000 0.309 172 V C -0.702 175.305 176.094 -0.146 0.000 1.148 172 V CA -0.483 61.792 62.300 -0.042 0.000 0.990 172 V CB 2.076 34.025 31.823 0.210 0.000 1.039 172 V HN 0.749 nan 8.190 nan 0.000 0.430 173 Y N 0.517 120.959 120.300 0.236 0.000 2.430 173 Y HA 0.272 4.832 4.550 0.017 0.000 0.254 173 Y C 1.201 177.011 175.900 -0.150 0.000 1.088 173 Y CA 0.267 58.482 58.100 0.191 0.000 1.267 173 Y CB 1.035 39.555 38.460 0.101 0.000 1.204 173 Y HN 0.736 nan 8.280 nan 0.000 0.515 174 T N -3.159 111.251 114.554 -0.241 0.000 2.906 174 T HA 0.304 4.663 4.350 0.016 0.000 0.295 174 T C 1.014 175.254 174.700 -0.767 0.000 1.061 174 T CA -0.149 61.486 62.100 -0.775 0.000 1.000 174 T CB 1.765 70.466 68.868 -0.278 0.000 1.103 174 T HN 0.047 nan 8.240 nan 0.000 0.486 175 S N 0.935 116.137 115.700 -0.830 0.000 2.402 175 S HA -0.135 4.345 4.470 0.016 0.000 0.229 175 S C 1.444 176.066 174.600 0.036 0.000 1.021 175 S CA 1.045 59.235 58.200 -0.017 0.000 0.974 175 S CB -0.713 62.622 63.200 0.227 0.000 0.800 175 S HN 0.798 nan 8.310 nan 0.000 0.484 176 E N 1.200 121.378 120.200 -0.036 0.000 2.118 176 E HA -0.045 4.314 4.350 0.016 0.000 0.195 176 E C 2.090 178.702 176.600 0.021 0.000 0.992 176 E CA 1.323 57.721 56.400 -0.003 0.000 0.804 176 E CB -0.327 29.356 29.700 -0.027 0.000 0.741 176 E HN 0.387 nan 8.360 nan 0.000 0.458 177 M N 0.105 119.739 119.600 0.056 0.000 2.077 177 M HA 0.005 4.495 4.480 0.016 0.000 0.261 177 M C 2.368 178.825 176.300 0.262 0.000 1.070 177 M CA 1.619 56.999 55.300 0.133 0.000 1.125 177 M CB -1.270 31.462 32.600 0.220 0.000 1.339 177 M HN 0.203 nan 8.290 nan 0.000 0.409 178 A N 0.643 123.653 122.820 0.318 0.000 1.903 178 A HA -0.193 4.137 4.320 0.016 0.000 0.219 178 A C 2.144 179.861 177.584 0.222 0.000 1.191 178 A CA 1.521 53.773 52.037 0.358 0.000 0.638 178 A CB -1.001 18.204 19.000 0.342 0.000 0.823 178 A HN 0.421 nan 8.150 nan 0.000 0.451 179 L N -0.758 120.517 121.223 0.086 0.000 2.131 179 L HA -0.140 4.210 4.340 0.016 0.000 0.210 179 L C 2.400 179.273 176.870 0.004 0.000 1.092 179 L CA 1.651 56.482 54.840 -0.016 0.000 0.759 179 L CB -1.089 40.939 42.059 -0.052 0.000 0.903 179 L HN 0.378 nan 8.230 nan 0.000 0.435 180 K N -0.925 119.476 120.400 0.002 0.000 2.057 180 K HA -0.197 4.133 4.320 0.016 0.000 0.207 180 K C 2.070 178.598 176.600 -0.120 0.000 1.049 180 K CA 1.285 57.507 56.287 -0.107 0.000 0.931 180 K CB -0.449 31.921 32.500 -0.217 0.000 0.714 180 K HN 0.352 nan 8.250 nan 0.000 0.440 181 W N 1.174 122.511 121.300 0.062 0.000 2.388 181 W HA -0.105 4.565 4.660 0.016 0.000 0.294 181 W C 1.998 178.593 176.519 0.128 0.000 1.212 181 W CA 0.142 57.548 57.345 0.102 0.000 1.271 181 W CB -0.207 29.332 29.460 0.132 0.000 1.126 181 W HN -0.034 nan 8.180 nan 0.000 0.535 182 I N 0.184 120.909 120.570 0.258 0.000 2.142 182 I HA -0.281 3.899 4.170 0.016 0.000 0.240 182 I C 2.198 178.412 176.117 0.161 0.000 1.078 182 I CA 1.826 63.206 61.300 0.133 0.000 1.343 182 I CB -1.787 36.132 38.000 -0.135 0.000 1.046 182 I HN -0.037 nan 8.210 nan 0.000 0.405 183 T N 0.900 115.496 114.554 0.069 0.000 2.721 183 T HA -0.249 4.111 4.350 0.016 0.000 0.268 183 T C 2.010 176.754 174.700 0.073 0.000 1.038 183 T CA 1.495 63.624 62.100 0.047 0.000 1.145 183 T CB -0.126 68.740 68.868 -0.004 0.000 0.858 183 T HN 0.276 nan 8.240 nan 0.000 0.459 184 K N 0.393 120.841 120.400 0.080 0.000 1.973 184 K HA -0.065 4.264 4.320 0.016 0.000 0.210 184 K C 2.697 179.386 176.600 0.149 0.000 1.045 184 K CA 1.425 57.760 56.287 0.080 0.000 0.937 184 K CB -0.804 31.731 32.500 0.058 0.000 0.721 184 K HN 0.379 nan 8.250 nan 0.000 0.438 185 G N 1.752 110.710 108.800 0.264 0.000 2.503 185 G HA2 -0.279 3.690 3.960 0.016 0.000 0.221 185 G HA3 -0.279 3.690 3.960 0.016 0.000 0.221 185 G C 1.343 176.298 174.900 0.092 0.000 1.131 185 G CA 0.897 46.134 45.100 0.228 0.000 0.756 185 G HN 0.364 nan 8.290 nan 0.000 0.572 186 E N 0.226 120.532 120.200 0.176 0.000 2.047 186 E HA -0.076 4.284 4.350 0.016 0.000 0.191 186 E C 2.354 178.960 176.600 0.010 0.000 0.987 186 E CA 0.825 57.284 56.400 0.097 0.000 0.799 186 E CB -0.259 29.522 29.700 0.134 0.000 0.752 186 E HN 0.495 nan 8.360 nan 0.000 0.449 187 K N 1.120 121.555 120.400 0.059 0.000 2.025 187 K HA -0.077 4.253 4.320 0.016 0.000 0.207 187 K C 1.606 178.254 176.600 0.079 0.000 1.049 187 K CA 1.348 57.684 56.287 0.081 0.000 0.933 187 K CB -0.062 32.484 32.500 0.076 0.000 0.714 187 K HN 0.037 nan 8.250 nan 0.000 0.438 188 S N 0.576 116.344 115.700 0.113 0.000 3.048 188 S HA 0.033 4.513 4.470 0.016 0.000 0.254 188 S C 0.989 175.597 174.600 0.014 0.000 1.084 188 S CA 0.061 58.443 58.200 0.303 0.000 1.195 188 S CB 0.136 63.499 63.200 0.272 0.000 0.870 188 S HN 0.236 nan 8.310 nan 0.000 0.483 189 R N 0.897 121.200 120.500 -0.329 0.000 2.365 189 R HA 0.214 4.563 4.340 0.016 0.000 0.223 189 R C -0.841 175.063 176.300 -0.661 0.000 0.899 189 R CA 0.167 55.933 56.100 -0.557 0.000 1.059 189 R CB 0.230 30.137 30.300 -0.655 0.000 1.086 189 R HN 0.805 nan 8.270 nan 0.000 0.522 190 H N -2.633 116.378 119.070 -0.099 0.000 3.163 190 H HA 0.207 4.773 4.556 0.016 0.000 0.298 190 H C -1.112 174.192 175.328 -0.040 0.000 1.187 190 H CA -1.114 54.841 56.048 -0.155 0.000 1.525 190 H CB -0.776 28.960 29.762 -0.043 0.000 2.172 190 H HN 0.040 nan 8.280 nan 0.000 0.397 191 Y N -0.160 120.215 120.300 0.126 0.000 2.749 191 Y HA 0.388 4.949 4.550 0.017 0.000 0.314 191 Y C 1.157 177.086 175.900 0.049 0.000 0.910 191 Y CA -0.093 58.058 58.100 0.085 0.000 1.004 191 Y CB -0.185 38.312 38.460 0.062 0.000 1.436 191 Y HN 0.750 nan 8.280 nan 0.000 0.576 192 G N 0.443 109.223 108.800 -0.034 0.000 3.159 192 G HA2 0.254 4.224 3.960 0.016 0.000 0.232 192 G HA3 0.254 4.224 3.960 0.016 0.000 0.232 192 G C 0.077 174.977 174.900 -0.000 0.000 1.116 192 G CA 0.428 45.562 45.100 0.057 0.000 0.767 192 G HN 0.300 nan 8.290 nan 0.000 0.547 193 E N 1.357 121.543 120.200 -0.024 0.000 3.428 193 E HA 0.113 4.473 4.350 0.016 0.000 0.286 193 E C -0.403 176.198 176.600 0.002 0.000 1.204 193 E CA -0.365 56.026 56.400 -0.014 0.000 1.015 193 E CB -0.030 29.647 29.700 -0.039 0.000 1.370 193 E HN 0.145 nan 8.360 nan 0.000 0.391 194 T N -0.076 114.488 114.554 0.018 0.000 2.761 194 T HA 0.233 4.593 4.350 0.016 0.000 0.287 194 T C 0.379 175.081 174.700 0.004 0.000 0.931 194 T CA -0.042 62.067 62.100 0.014 0.000 1.164 194 T CB 1.236 70.117 68.868 0.022 0.000 0.876 194 T HN 0.317 nan 8.240 nan 0.000 0.534 195 K N 2.893 123.292 120.400 -0.001 0.000 3.124 195 K HA 0.496 4.825 4.320 0.016 0.000 0.255 195 K C 0.041 176.636 176.600 -0.007 0.000 1.513 195 K CA -0.434 55.852 56.287 -0.001 0.000 1.066 195 K CB 0.669 33.172 32.500 0.004 0.000 2.122 195 K HN 0.492 nan 8.250 nan 0.000 0.398 196 M N 0.630 120.227 119.600 -0.005 0.000 2.569 196 M HA 0.233 4.723 4.480 0.016 0.000 0.279 196 M C -1.266 175.027 176.300 -0.012 0.000 1.253 196 M CA -0.559 54.734 55.300 -0.011 0.000 0.867 196 M CB 2.473 35.070 32.600 -0.005 0.000 1.727 196 M HN 0.196 nan 8.290 nan 0.000 0.467 197 N N 1.898 120.584 118.700 -0.022 0.000 2.427 197 N HA 0.048 4.798 4.740 0.016 0.000 0.269 197 N C 0.111 175.615 175.510 -0.010 0.000 1.235 197 N CA 0.423 53.460 53.050 -0.022 0.000 0.934 197 N CB 0.566 39.036 38.487 -0.029 0.000 1.121 197 N HN 0.767 nan 8.380 nan 0.000 0.480 198 Q N 2.494 122.293 119.800 -0.001 0.000 2.093 198 Q HA -0.007 4.343 4.340 0.016 0.000 0.188 198 Q C 1.521 177.505 176.000 -0.026 0.000 0.697 198 Q CA -0.519 55.280 55.803 -0.007 0.000 0.827 198 Q CB -0.109 28.637 28.738 0.013 0.000 1.250 198 Q HN 0.420 nan 8.270 nan 0.000 0.413 199 R N 1.678 122.187 120.500 0.015 0.000 2.070 199 R HA -0.059 4.291 4.340 0.016 0.000 0.227 199 R C 2.312 178.564 176.300 -0.080 0.000 1.147 199 R CA 1.998 58.097 56.100 -0.001 0.000 0.924 199 R CB -0.415 29.989 30.300 0.173 0.000 0.827 199 R HN 0.230 nan 8.270 nan 0.000 0.431 200 S N 0.440 116.145 115.700 0.009 0.000 2.412 200 S HA -0.241 4.239 4.470 0.016 0.000 0.246 200 S C 1.420 175.996 174.600 -0.040 0.000 1.073 200 S CA 2.292 60.499 58.200 0.012 0.000 1.186 200 S CB -0.513 62.718 63.200 0.052 0.000 1.084 200 S HN 0.665 nan 8.310 nan 0.000 0.434 201 S N 0.276 115.946 115.700 -0.050 0.000 3.048 201 S HA 0.316 4.795 4.470 0.016 0.000 0.254 201 S C 0.682 175.216 174.600 -0.110 0.000 1.084 201 S CA -0.234 57.927 58.200 -0.066 0.000 1.195 201 S CB -0.380 62.789 63.200 -0.051 0.000 0.870 201 S HN 0.600 nan 8.310 nan 0.000 0.483 202 R N 0.126 120.525 120.500 -0.168 0.000 2.433 202 R HA 0.134 4.484 4.340 0.016 0.000 0.322 202 R C -0.527 175.575 176.300 -0.329 0.000 0.808 202 R CA 0.354 56.301 56.100 -0.254 0.000 1.046 202 R CB 0.815 30.900 30.300 -0.359 0.000 1.740 202 R HN 0.534 nan 8.270 nan 0.000 0.490 203 S N -0.674 114.905 115.700 -0.201 0.000 2.632 203 S HA 0.523 5.003 4.470 0.016 0.000 0.289 203 S C -0.581 174.107 174.600 0.147 0.000 1.115 203 S CA -0.866 57.257 58.200 -0.128 0.000 0.889 203 S CB 1.603 64.717 63.200 -0.143 0.000 1.116 203 S HN 0.175 nan 8.310 nan 0.000 0.486 204 H N 0.280 119.329 119.070 -0.035 0.000 2.525 204 H HA 0.729 5.295 4.556 0.015 0.000 0.340 204 H C -0.152 175.192 175.328 0.026 0.000 1.168 204 H CA -0.899 55.152 56.048 0.005 0.000 1.247 204 H CB 1.782 31.562 29.762 0.030 0.000 1.568 204 H HN 0.870 nan 8.280 nan 0.000 0.536 205 T N -0.317 114.353 114.554 0.193 0.000 2.933 205 T HA 0.562 4.922 4.350 0.016 0.000 0.305 205 T C -0.709 174.124 174.700 0.221 0.000 1.092 205 T CA -0.885 61.318 62.100 0.171 0.000 1.008 205 T CB 1.091 70.067 68.868 0.182 0.000 1.102 205 T HN 0.442 nan 8.240 nan 0.000 0.469 206 I N 3.194 123.917 120.570 0.254 0.000 2.476 206 I HA 0.390 4.570 4.170 0.016 0.000 0.281 206 I C -1.194 175.107 176.117 0.307 0.000 1.040 206 I CA -0.843 60.583 61.300 0.210 0.000 1.094 206 I CB 1.532 39.586 38.000 0.089 0.000 1.219 206 I HN 0.701 nan 8.210 nan 0.000 0.450 207 F N 8.309 128.309 119.950 0.084 0.000 2.410 207 F HA 0.591 5.127 4.527 0.016 0.000 0.349 207 F C 0.253 176.004 175.800 -0.082 0.000 1.117 207 F CA -0.370 57.575 58.000 -0.093 0.000 1.104 207 F CB 0.510 39.286 39.000 -0.373 0.000 1.122 207 F HN 0.465 nan 8.300 nan 0.000 0.483 208 R N 6.891 126.899 120.500 -0.820 0.000 2.888 208 R HA 0.765 5.115 4.340 0.016 0.000 0.266 208 R C -1.803 174.018 176.300 -0.799 0.000 1.020 208 R CA -1.158 54.580 56.100 -0.604 0.000 0.963 208 R CB 2.151 32.265 30.300 -0.310 0.000 1.197 208 R HN 0.765 nan 8.270 nan 0.000 0.481 209 M N 3.209 122.550 119.600 -0.432 0.000 2.238 209 M HA 0.378 4.868 4.480 0.016 0.000 0.278 209 M C -1.922 174.277 176.300 -0.168 0.000 1.040 209 M CA -0.595 54.513 55.300 -0.320 0.000 0.969 209 M CB 2.035 34.485 32.600 -0.250 0.000 1.694 209 M HN 0.726 nan 8.290 nan 0.000 0.472 210 I N 5.471 125.958 120.570 -0.139 0.000 2.331 210 I HA 0.314 4.494 4.170 0.016 0.000 0.292 210 I C -1.056 174.985 176.117 -0.128 0.000 0.998 210 I CA -0.839 60.383 61.300 -0.130 0.000 1.267 210 I CB 1.294 39.242 38.000 -0.087 0.000 1.386 210 I HN 0.515 nan 8.210 nan 0.000 0.476 211 L N 7.137 128.282 121.223 -0.130 0.000 2.307 211 L HA 0.488 4.838 4.340 0.016 0.000 0.284 211 L C -0.178 176.668 176.870 -0.041 0.000 1.023 211 L CA -0.185 54.616 54.840 -0.066 0.000 0.810 211 L CB 1.142 43.170 42.059 -0.052 0.000 1.231 211 L HN 0.517 nan 8.230 nan 0.000 0.423 212 E N 1.496 121.708 120.200 0.020 0.000 2.272 212 E HA 0.769 5.129 4.350 0.016 0.000 0.269 212 E C -1.171 175.438 176.600 0.015 0.000 0.877 212 E CA -0.599 55.798 56.400 -0.005 0.000 0.755 212 E CB 2.406 32.089 29.700 -0.029 0.000 1.192 212 E HN 0.629 nan 8.360 nan 0.000 0.422 213 S N 2.365 118.011 115.700 -0.089 0.000 2.537 213 S HA 0.745 5.224 4.470 0.016 0.000 0.270 213 S C -0.895 173.555 174.600 -0.249 0.000 1.142 213 S CA -1.183 56.841 58.200 -0.293 0.000 0.870 213 S CB 1.958 64.877 63.200 -0.469 0.000 1.112 213 S HN 0.629 nan 8.310 nan 0.000 0.466 214 R N 0.554 120.880 120.500 -0.290 0.000 2.707 214 R HA 0.626 4.976 4.340 0.016 0.000 0.272 214 R C -1.184 175.001 176.300 -0.192 0.000 1.011 214 R CA -0.866 55.120 56.100 -0.189 0.000 0.893 214 R CB 1.504 31.729 30.300 -0.125 0.000 1.233 214 R HN 0.750 nan 8.270 nan 0.000 0.464 215 E N 1.977 122.099 120.200 -0.131 0.000 2.319 215 E HA 0.227 4.587 4.350 0.016 0.000 0.268 215 E C -0.766 175.793 176.600 -0.068 0.000 1.050 215 E CA -0.552 55.790 56.400 -0.097 0.000 0.878 215 E CB 1.115 30.774 29.700 -0.068 0.000 1.066 215 E HN 0.458 nan 8.360 nan 0.000 0.406 226 V N 0.973 120.849 119.914 -0.063 0.000 2.638 226 V HA 0.585 4.715 4.120 0.016 0.000 0.306 226 V C -0.779 175.271 176.094 -0.073 0.000 1.052 226 V CA -0.680 61.578 62.300 -0.070 0.000 0.885 226 V CB 1.849 33.638 31.823 -0.057 0.000 0.999 226 V HN 0.852 nan 8.190 nan 0.000 0.424 227 K N 3.206 123.554 120.400 -0.086 0.000 2.265 227 K HA 0.753 5.083 4.320 0.016 0.000 0.267 227 K C -1.302 175.250 176.600 -0.079 0.000 0.994 227 K CA -0.516 55.720 56.287 -0.085 0.000 0.860 227 K CB 2.079 34.520 32.500 -0.099 0.000 1.099 227 K HN 0.471 nan 8.250 nan 0.000 0.448 228 V N 2.232 122.097 119.914 -0.082 0.000 2.531 228 V HA 0.430 4.559 4.120 0.016 0.000 0.301 228 V C -0.682 175.326 176.094 -0.142 0.000 1.034 228 V CA -0.776 61.455 62.300 -0.114 0.000 0.865 228 V CB 1.600 33.362 31.823 -0.101 0.000 0.995 228 V HN 0.919 nan 8.190 nan 0.000 0.424 229 S N 3.075 118.653 115.700 -0.204 0.000 2.546 229 S HA 0.617 5.097 4.470 0.016 0.000 0.272 229 S C -1.194 173.241 174.600 -0.274 0.000 1.140 229 S CA -0.931 57.160 58.200 -0.182 0.000 0.920 229 S CB 1.619 64.774 63.200 -0.075 0.000 1.083 229 S HN 0.676 nan 8.310 nan 0.000 0.476 230 H N 1.546 120.589 119.070 -0.045 0.000 2.467 230 H HA 0.629 5.195 4.556 0.017 0.000 0.331 230 H C -0.974 174.301 175.328 -0.088 0.000 1.120 230 H CA -0.556 55.444 56.048 -0.080 0.000 1.270 230 H CB 1.738 31.440 29.762 -0.101 0.000 1.466 230 H HN 0.600 nan 8.280 nan 0.000 0.504 231 L N 4.213 125.441 121.223 0.008 0.000 2.415 231 L HA 0.298 4.647 4.340 0.016 0.000 0.268 231 L C -0.996 175.823 176.870 -0.084 0.000 0.984 231 L CA -0.407 54.408 54.840 -0.042 0.000 0.853 231 L CB 0.710 42.740 42.059 -0.047 0.000 1.215 231 L HN 0.490 nan 8.230 nan 0.000 0.419 232 N N 5.639 124.276 118.700 -0.104 0.000 2.361 232 N HA 0.593 5.342 4.740 0.016 0.000 0.302 232 N C -1.346 174.085 175.510 -0.131 0.000 1.074 232 N CA -0.408 52.560 53.050 -0.137 0.000 0.850 232 N CB 2.603 40.980 38.487 -0.183 0.000 1.228 232 N HN 0.526 nan 8.380 nan 0.000 0.491 233 L N 2.232 123.421 121.223 -0.057 0.000 2.401 233 L HA 0.426 4.776 4.340 0.016 0.000 0.263 233 L C -0.375 176.481 176.870 -0.024 0.000 1.004 233 L CA -0.815 54.006 54.840 -0.031 0.000 0.881 233 L CB 1.430 43.541 42.059 0.087 0.000 1.219 233 L HN 0.061 nan 8.230 nan 0.000 0.441 234 V N 0.918 120.754 119.914 -0.130 0.000 2.743 234 V HA 0.315 4.445 4.120 0.016 0.000 0.301 234 V C -0.119 176.001 176.094 0.043 0.000 1.057 234 V CA -0.338 61.940 62.300 -0.038 0.000 1.006 234 V CB 2.055 33.824 31.823 -0.089 0.000 1.024 234 V HN 0.622 nan 8.190 nan 0.000 0.473 235 D N 3.088 123.532 120.400 0.073 0.000 2.400 235 D HA 0.319 4.969 4.640 0.016 0.000 0.272 235 D C -0.038 176.259 176.300 -0.004 0.000 1.220 235 D CA -0.343 53.686 54.000 0.049 0.000 0.897 235 D CB 0.510 41.352 40.800 0.070 0.000 1.134 235 D HN 0.373 nan 8.370 nan 0.000 0.507 236 L N 0.778 121.954 121.223 -0.078 0.000 2.371 236 L HA 0.335 4.685 4.340 0.016 0.000 0.234 236 L C 1.069 177.785 176.870 -0.257 0.000 1.230 236 L CA -0.258 54.391 54.840 -0.318 0.000 0.825 236 L CB 0.066 41.888 42.059 -0.394 0.000 1.157 236 L HN 0.337 nan 8.230 nan 0.000 0.565 237 A N -0.531 122.097 122.820 -0.319 0.000 2.337 237 A HA 0.600 4.930 4.320 0.016 0.000 0.331 237 A C 0.252 177.690 177.584 -0.242 0.000 1.137 237 A CA -0.114 51.838 52.037 -0.141 0.000 0.807 237 A CB 1.021 20.062 19.000 0.068 0.000 1.250 237 A HN 0.791 nan 8.150 nan 0.000 0.468 238 G N 0.962 109.651 108.800 -0.185 0.000 2.337 238 G HA2 0.136 4.106 3.960 0.016 0.000 0.265 238 G HA3 0.136 4.106 3.960 0.016 0.000 0.265 238 G C 0.931 175.681 174.900 -0.250 0.000 0.745 238 G CA 0.535 45.516 45.100 -0.199 0.000 1.005 238 G HN 1.597 nan 8.290 nan 0.000 0.323 239 S N 1.130 116.621 115.700 -0.348 0.000 2.607 239 S HA -0.048 4.432 4.470 0.016 0.000 0.224 239 S C 1.602 176.114 174.600 -0.146 0.000 0.969 239 S CA 0.844 58.832 58.200 -0.352 0.000 0.927 239 S CB 0.287 63.195 63.200 -0.487 0.000 0.772 239 S HN 0.734 nan 8.310 nan 0.000 0.533 240 E N 2.384 122.516 120.200 -0.112 0.000 2.409 240 E HA -0.063 4.296 4.350 0.016 0.000 0.198 240 E C 0.847 177.426 176.600 -0.036 0.000 1.024 240 E CA 0.597 56.963 56.400 -0.056 0.000 0.861 240 E CB -0.134 29.538 29.700 -0.047 0.000 0.788 240 E HN 0.545 nan 8.360 nan 0.000 0.521 241 R N -0.175 120.296 120.500 -0.048 0.000 3.752 241 R HA 0.530 4.879 4.340 0.016 0.000 0.291 241 R C -0.201 176.109 176.300 0.018 0.000 1.433 241 R CA 0.508 56.596 56.100 -0.021 0.000 1.518 241 R CB 0.811 31.092 30.300 -0.032 0.000 1.413 241 R HN 0.127 nan 8.270 nan 0.000 0.676 242 A N -0.596 122.254 122.820 0.050 0.000 2.408 242 A HA 0.464 4.794 4.320 0.016 0.000 0.195 242 A C -0.283 177.397 177.584 0.161 0.000 2.215 242 A CA 0.322 52.447 52.037 0.147 0.000 1.224 242 A CB 0.355 19.449 19.000 0.156 0.000 0.924 242 A HN 0.447 nan 8.150 nan 0.000 0.450 253 K N 0.991 121.397 120.400 0.011 0.000 2.123 253 K HA 0.335 4.665 4.320 0.016 0.000 0.259 253 K C 0.721 177.309 176.600 -0.019 0.000 0.960 253 K CA -0.048 56.238 56.287 -0.002 0.000 0.872 253 K CB 1.671 34.175 32.500 0.007 0.000 1.079 253 K HN 0.226 nan 8.250 nan 0.000 0.440 254 E N 1.713 121.897 120.200 -0.028 0.000 2.472 254 E HA -0.073 4.287 4.350 0.016 0.000 0.200 254 E C 1.129 177.713 176.600 -0.026 0.000 1.046 254 E CA 0.891 57.267 56.400 -0.039 0.000 0.871 254 E CB -0.053 29.623 29.700 -0.039 0.000 0.806 254 E HN 0.906 nan 8.360 nan 0.000 0.533 255 G N 0.344 109.136 108.800 -0.014 0.000 2.479 255 G HA2 -0.226 3.744 3.960 0.016 0.000 0.220 255 G HA3 -0.226 3.744 3.960 0.016 0.000 0.220 255 G C 0.529 175.424 174.900 -0.008 0.000 1.115 255 G CA 0.476 45.572 45.100 -0.008 0.000 0.757 255 G HN 0.277 nan 8.290 nan 0.000 0.560 256 C N 1.319 120.613 119.300 -0.010 0.000 2.325 256 C HA 0.326 4.796 4.460 0.016 0.000 0.347 256 C C 0.881 175.859 174.990 -0.020 0.000 1.263 256 C CA -1.441 57.572 59.018 -0.008 0.000 1.806 256 C CB -0.824 26.917 27.740 0.001 0.000 2.405 256 C HN 0.460 nan 8.230 nan 0.000 0.537 257 N N 1.513 120.202 118.700 -0.017 0.000 2.202 257 N HA 0.289 5.039 4.740 0.016 0.000 0.218 257 N C -0.159 175.334 175.510 -0.029 0.000 1.328 257 N CA 0.033 53.070 53.050 -0.022 0.000 0.884 257 N CB 0.393 38.870 38.487 -0.017 0.000 1.106 257 N HN 0.666 nan 8.380 nan 0.000 0.439 258 I N -2.679 117.873 120.570 -0.030 0.000 3.170 258 I HA 0.563 4.742 4.170 0.016 0.000 0.312 258 I C -0.719 175.389 176.117 -0.014 0.000 1.085 258 I CA -0.975 60.306 61.300 -0.032 0.000 0.999 258 I CB 1.958 39.923 38.000 -0.059 0.000 1.233 258 I HN 0.475 nan 8.210 nan 0.000 0.467 259 N N 0.669 119.373 118.700 0.006 0.000 3.354 259 N HA 0.153 4.903 4.740 0.016 0.000 0.196 259 N C 0.410 175.965 175.510 0.075 0.000 1.486 259 N CA -0.418 52.647 53.050 0.024 0.000 0.768 259 N CB 0.772 39.275 38.487 0.027 0.000 1.625 259 N HN 0.710 nan 8.380 nan 0.000 0.636 260 R N 0.458 120.995 120.500 0.062 0.000 2.159 260 R HA -0.210 4.140 4.340 0.016 0.000 0.252 260 R C 0.937 177.342 176.300 0.175 0.000 1.144 260 R CA 2.538 58.706 56.100 0.113 0.000 0.961 260 R CB -0.230 30.114 30.300 0.073 0.000 0.877 260 R HN 0.510 nan 8.270 nan 0.000 0.444 261 S N 0.762 116.543 115.700 0.135 0.000 2.359 261 S HA -0.175 4.304 4.470 0.016 0.000 0.223 261 S C 1.779 176.495 174.600 0.193 0.000 1.039 261 S CA 1.273 59.581 58.200 0.180 0.000 1.042 261 S CB -0.322 63.010 63.200 0.221 0.000 0.915 261 S HN 0.214 nan 8.310 nan 0.000 0.439 262 L N 0.385 121.720 121.223 0.187 0.000 2.131 262 L HA 0.017 4.366 4.340 0.016 0.000 0.210 262 L C 1.898 178.827 176.870 0.098 0.000 1.092 262 L CA 1.459 56.346 54.840 0.079 0.000 0.759 262 L CB -0.846 41.222 42.059 0.015 0.000 0.903 262 L HN 0.310 nan 8.230 nan 0.000 0.435 263 F N -0.669 119.296 119.950 0.025 0.000 2.163 263 F HA -0.146 4.386 4.527 0.009 0.000 0.297 263 F C 2.233 178.055 175.800 0.037 0.000 1.094 263 F CA 1.144 59.162 58.000 0.029 0.000 1.290 263 F CB 0.015 39.028 39.000 0.023 0.000 1.017 263 F HN -0.040 nan 8.300 nan 0.000 0.483 264 I N 0.191 120.821 120.570 0.100 0.000 2.493 264 I HA -0.236 3.944 4.170 0.016 0.000 0.254 264 I C 2.523 178.610 176.117 -0.049 0.000 1.160 264 I CA 0.951 62.258 61.300 0.012 0.000 1.445 264 I CB -1.388 36.672 38.000 0.100 0.000 1.086 264 I HN 0.290 nan 8.210 nan 0.000 0.433 265 L N 0.924 122.144 121.223 -0.005 0.000 1.976 265 L HA -0.156 4.193 4.340 0.016 0.000 0.209 265 L C 2.538 179.420 176.870 0.019 0.000 1.071 265 L CA 1.993 56.836 54.840 0.006 0.000 0.746 265 L CB -0.805 41.254 42.059 -0.000 0.000 0.890 265 L HN 0.263 nan 8.230 nan 0.000 0.432 266 G N -1.257 107.548 108.800 0.007 0.000 2.440 266 G HA2 -0.302 3.668 3.960 0.016 0.000 0.218 266 G HA3 -0.302 3.668 3.960 0.016 0.000 0.218 266 G C 1.401 176.228 174.900 -0.121 0.000 1.154 266 G CA 0.628 45.755 45.100 0.044 0.000 0.767 266 G HN 0.475 nan 8.290 nan 0.000 0.552 267 Q N -0.296 119.343 119.800 -0.269 0.000 2.020 267 Q HA -0.086 4.264 4.340 0.016 0.000 0.202 267 Q C 2.936 178.835 176.000 -0.167 0.000 0.982 267 Q CA 1.589 57.242 55.803 -0.250 0.000 0.838 267 Q CB -0.342 28.227 28.738 -0.282 0.000 0.899 267 Q HN 0.398 nan 8.270 nan 0.000 0.423 268 V N 1.401 121.215 119.914 -0.166 0.000 2.392 268 V HA -0.267 3.863 4.120 0.016 0.000 0.249 268 V C 2.233 178.232 176.094 -0.158 0.000 1.059 268 V CA 1.283 63.458 62.300 -0.207 0.000 1.051 268 V CB -0.553 31.123 31.823 -0.246 0.000 0.658 268 V HN 0.342 nan 8.190 nan 0.000 0.455 269 I N 0.187 120.685 120.570 -0.120 0.000 2.163 269 I HA -0.161 4.019 4.170 0.016 0.000 0.240 269 I C 2.463 178.493 176.117 -0.145 0.000 1.081 269 I CA 1.622 62.834 61.300 -0.145 0.000 1.353 269 I CB -1.241 36.626 38.000 -0.221 0.000 1.054 269 I HN 0.317 nan 8.210 nan 0.000 0.407 270 K N 1.862 122.182 120.400 -0.134 0.000 2.074 270 K HA -0.191 4.139 4.320 0.016 0.000 0.209 270 K C 2.017 178.563 176.600 -0.090 0.000 1.048 270 K CA 1.697 57.919 56.287 -0.108 0.000 0.926 270 K CB -0.190 32.252 32.500 -0.097 0.000 0.713 270 K HN 0.232 nan 8.250 nan 0.000 0.444 271 K N 0.018 120.361 120.400 -0.095 0.000 2.057 271 K HA -0.083 4.246 4.320 0.016 0.000 0.207 271 K C 2.160 178.714 176.600 -0.076 0.000 1.049 271 K CA 1.604 57.841 56.287 -0.083 0.000 0.931 271 K CB -0.255 32.194 32.500 -0.085 0.000 0.714 271 K HN 0.123 nan 8.250 nan 0.000 0.440 272 L N 1.227 122.405 121.223 -0.074 0.000 2.083 272 L HA -0.196 4.154 4.340 0.016 0.000 0.209 272 L C 2.671 179.521 176.870 -0.033 0.000 1.083 272 L CA 1.475 56.288 54.840 -0.044 0.000 0.752 272 L CB -0.611 41.430 42.059 -0.029 0.000 0.899 272 L HN 0.294 nan 8.230 nan 0.000 0.433 273 S N -1.508 114.169 115.700 -0.038 0.000 2.428 273 S HA -0.138 4.341 4.470 0.016 0.000 0.230 273 S C 1.441 176.014 174.600 -0.045 0.000 1.014 273 S CA 1.030 59.227 58.200 -0.005 0.000 0.957 273 S CB -0.247 62.964 63.200 0.017 0.000 0.784 273 S HN 0.339 nan 8.310 nan 0.000 0.499 274 D N 1.232 121.593 120.400 -0.065 0.000 2.289 274 D HA 0.266 4.916 4.640 0.016 0.000 0.207 274 D C 1.618 177.867 176.300 -0.085 0.000 0.966 274 D CA 1.168 55.119 54.000 -0.082 0.000 0.868 274 D CB -0.017 40.736 40.800 -0.078 0.000 0.943 274 D HN 0.630 nan 8.370 nan 0.000 0.514 275 G N 0.182 108.937 108.800 -0.075 0.000 2.231 275 G HA2 -0.239 3.731 3.960 0.016 0.000 0.206 275 G HA3 -0.239 3.731 3.960 0.016 0.000 0.206 275 G C 0.179 175.017 174.900 -0.104 0.000 0.996 275 G CA -0.459 44.594 45.100 -0.077 0.000 0.645 275 G HN 0.308 nan 8.290 nan 0.000 0.498 276 Q N 1.493 121.217 119.800 -0.127 0.000 2.426 276 Q HA 0.350 4.700 4.340 0.016 0.000 0.253 276 Q C 0.556 176.481 176.000 -0.125 0.000 1.313 276 Q CA 0.558 56.244 55.803 -0.195 0.000 0.902 276 Q CB 0.470 29.106 28.738 -0.170 0.000 1.563 276 Q HN 0.848 nan 8.270 nan 0.000 0.517 277 V N -0.593 119.249 119.914 -0.120 0.000 2.427 277 V HA 0.968 5.098 4.120 0.016 0.000 0.286 277 V C 0.535 176.665 176.094 0.059 0.000 1.034 277 V CA 0.239 62.535 62.300 -0.006 0.000 0.893 277 V CB 1.173 32.999 31.823 0.005 0.000 0.982 277 V HN 0.811 nan 8.190 nan 0.000 0.452 278 G N 3.377 112.289 108.800 0.186 0.000 2.280 278 G HA2 0.257 4.226 3.960 0.016 0.000 0.277 278 G HA3 0.257 4.226 3.960 0.016 0.000 0.277 278 G C 0.346 175.472 174.900 0.376 0.000 1.288 278 G CA -0.222 45.056 45.100 0.298 0.000 1.075 278 G HN 1.697 nan 8.290 nan 0.000 0.480 279 G N -0.507 108.485 108.800 0.320 0.000 3.352 279 G HA2 0.427 4.397 3.960 0.016 0.000 0.236 279 G HA3 0.427 4.397 3.960 0.016 0.000 0.236 279 G C 0.555 175.400 174.900 -0.091 0.000 1.324 279 G CA 0.931 46.082 45.100 0.085 0.000 1.404 279 G HN 0.411 nan 8.290 nan 0.000 0.542 280 F N -0.391 119.577 119.950 0.029 0.000 2.667 280 F HA 0.367 4.901 4.527 0.011 0.000 0.288 280 F C 1.318 177.099 175.800 -0.031 0.000 1.086 280 F CA -1.066 56.935 58.000 0.002 0.000 1.297 280 F CB 0.116 39.113 39.000 -0.005 0.000 1.059 280 F HN -0.019 nan 8.300 nan 0.000 0.624 281 I N 4.135 124.796 120.570 0.152 0.000 2.578 281 I HA -0.029 4.151 4.170 0.016 0.000 0.286 281 I C 0.293 176.327 176.117 -0.139 0.000 1.126 281 I CA -0.053 61.187 61.300 -0.101 0.000 1.380 281 I CB -0.068 37.790 38.000 -0.236 0.000 1.408 281 I HN 0.208 nan 8.210 nan 0.000 0.532 282 N N 7.426 126.045 118.700 -0.134 0.000 3.254 282 N HA -0.041 4.709 4.740 0.016 0.000 0.308 282 N C 0.409 175.901 175.510 -0.030 0.000 1.281 282 N CA -0.198 52.828 53.050 -0.040 0.000 1.212 282 N CB -0.032 38.453 38.487 -0.004 0.000 1.478 282 N HN 0.562 nan 8.380 nan 0.000 0.548 283 Y N 1.033 121.361 120.300 0.046 0.000 2.207 283 Y HA -0.089 4.473 4.550 0.019 0.000 0.287 283 Y C 2.286 178.213 175.900 0.045 0.000 1.156 283 Y CA 1.072 59.199 58.100 0.045 0.000 1.182 283 Y CB -0.106 38.379 38.460 0.043 0.000 0.979 283 Y HN 0.241 nan 8.280 nan 0.000 0.521 284 R N 0.156 120.779 120.500 0.205 0.000 2.285 284 R HA -0.137 4.213 4.340 0.016 0.000 0.213 284 R C 0.737 177.093 176.300 0.094 0.000 1.068 284 R CA 1.237 57.413 56.100 0.126 0.000 1.004 284 R CB -0.399 29.959 30.300 0.097 0.000 0.873 284 R HN 0.367 nan 8.270 nan 0.000 0.467 285 D N 0.432 120.885 120.400 0.089 0.000 2.403 285 D HA -0.059 4.591 4.640 0.016 0.000 0.227 285 D C -0.042 176.308 176.300 0.084 0.000 0.995 285 D CA 0.774 54.821 54.000 0.078 0.000 0.928 285 D CB 0.158 41.005 40.800 0.079 0.000 0.887 285 D HN 0.188 nan 8.370 nan 0.000 0.529 286 S N -2.343 113.410 115.700 0.088 0.000 2.614 286 S HA 0.171 4.651 4.470 0.016 0.000 0.280 286 S C 0.451 175.104 174.600 0.088 0.000 1.111 286 S CA -1.038 57.212 58.200 0.083 0.000 0.847 286 S CB 1.391 64.649 63.200 0.097 0.000 1.079 286 S HN -0.297 nan 8.310 nan 0.000 0.452 287 K N 1.250 121.691 120.400 0.069 0.000 1.987 287 K HA -0.071 4.259 4.320 0.016 0.000 0.216 287 K C 1.917 178.573 176.600 0.093 0.000 1.051 287 K CA 1.735 58.060 56.287 0.065 0.000 0.942 287 K CB -1.183 31.342 32.500 0.041 0.000 0.722 287 K HN 0.634 nan 8.250 nan 0.000 0.444 288 L N 1.335 122.631 121.223 0.123 0.000 1.980 288 L HA -0.320 4.030 4.340 0.016 0.000 0.232 288 L C 2.633 179.606 176.870 0.173 0.000 1.092 288 L CA 3.041 57.990 54.840 0.181 0.000 0.808 288 L CB -1.238 40.979 42.059 0.263 0.000 0.908 288 L HN 0.482 nan 8.230 nan 0.000 0.442 289 T N -2.790 111.869 114.554 0.175 0.000 2.802 289 T HA -0.314 4.046 4.350 0.016 0.000 0.269 289 T C 1.835 176.680 174.700 0.241 0.000 1.062 289 T CA 1.724 63.952 62.100 0.213 0.000 1.133 289 T CB -0.447 68.526 68.868 0.175 0.000 0.852 289 T HN 0.372 nan 8.240 nan 0.000 0.485 290 R N 0.699 121.296 120.500 0.162 0.000 2.057 290 R HA 0.133 4.482 4.340 0.016 0.000 0.229 290 R C 2.551 178.876 176.300 0.041 0.000 1.136 290 R CA 1.183 57.348 56.100 0.109 0.000 0.952 290 R CB -0.326 30.023 30.300 0.082 0.000 0.848 290 R HN 0.466 nan 8.270 nan 0.000 0.430 291 I N 1.124 121.716 120.570 0.037 0.000 2.099 291 I HA -0.285 3.895 4.170 0.016 0.000 0.239 291 I C 1.496 177.594 176.117 -0.031 0.000 1.066 291 I CA 1.293 62.581 61.300 -0.021 0.000 1.324 291 I CB -0.242 37.749 38.000 -0.015 0.000 1.037 291 I HN 0.198 nan 8.210 nan 0.000 0.401 292 L N 1.436 122.690 121.223 0.052 0.000 2.777 292 L HA -0.006 4.344 4.340 0.016 0.000 0.244 292 L C 2.107 179.037 176.870 0.100 0.000 1.235 292 L CA 0.064 54.956 54.840 0.088 0.000 1.062 292 L CB -0.644 41.558 42.059 0.238 0.000 1.340 292 L HN 0.390 nan 8.230 nan 0.000 0.439 293 Q N 1.080 120.879 119.800 -0.002 0.000 2.096 293 Q HA -0.279 4.071 4.340 0.016 0.000 0.204 293 Q C 1.906 177.784 176.000 -0.203 0.000 0.982 293 Q CA 2.252 57.950 55.803 -0.175 0.000 0.850 293 Q CB 0.127 28.654 28.738 -0.352 0.000 0.901 293 Q HN 0.566 nan 8.270 nan 0.000 0.422 294 N N -0.394 118.232 118.700 -0.123 0.000 2.171 294 N HA -0.092 4.658 4.740 0.016 0.000 0.184 294 N C 1.662 177.173 175.510 0.002 0.000 1.021 294 N CA 1.723 54.724 53.050 -0.082 0.000 0.854 294 N CB -0.221 38.218 38.487 -0.080 0.000 0.994 294 N HN 0.113 nan 8.380 nan 0.000 0.426 295 S N 0.266 115.995 115.700 0.049 0.000 2.372 295 S HA -0.100 4.380 4.470 0.016 0.000 0.227 295 S C 0.764 175.463 174.600 0.166 0.000 1.044 295 S CA 0.782 59.054 58.200 0.120 0.000 1.050 295 S CB -0.472 62.857 63.200 0.216 0.000 0.901 295 S HN 0.362 nan 8.310 nan 0.000 0.447 296 L N 2.352 123.697 121.223 0.204 0.000 2.382 296 L HA 0.322 4.672 4.340 0.016 0.000 0.259 296 L C 0.864 177.857 176.870 0.204 0.000 1.291 296 L CA -0.331 54.637 54.840 0.214 0.000 1.176 296 L CB -1.341 40.905 42.059 0.311 0.000 1.373 296 L HN 0.347 nan 8.230 nan 0.000 0.426 297 G N 1.325 110.196 108.800 0.119 0.000 2.905 297 G HA2 0.115 4.085 3.960 0.016 0.000 0.245 297 G HA3 0.115 4.085 3.960 0.016 0.000 0.245 297 G C 0.050 174.994 174.900 0.073 0.000 1.004 297 G CA -0.239 44.918 45.100 0.096 0.000 1.089 297 G HN 0.980 nan 8.290 nan 0.000 0.456 298 G N 0.594 109.412 108.800 0.030 0.000 2.512 298 G HA2 0.529 4.499 3.960 0.016 0.000 0.186 298 G HA3 0.529 4.499 3.960 0.016 0.000 0.186 298 G C 0.495 175.360 174.900 -0.057 0.000 1.189 298 G CA 0.462 45.557 45.100 -0.007 0.000 0.994 298 G HN 1.073 nan 8.290 nan 0.000 0.506 299 N N 0.573 119.195 118.700 -0.129 0.000 2.398 299 N HA 0.396 5.146 4.740 0.016 0.000 0.188 299 N C 0.974 176.373 175.510 -0.185 0.000 1.122 299 N CA 0.933 53.808 53.050 -0.293 0.000 0.866 299 N CB -0.043 38.127 38.487 -0.529 0.000 0.970 299 N HN 0.777 nan 8.380 nan 0.000 0.462 300 A N 0.322 123.087 122.820 -0.092 0.000 2.292 300 A HA 0.378 4.708 4.320 0.016 0.000 0.265 300 A C -0.102 177.449 177.584 -0.055 0.000 1.133 300 A CA -0.053 51.955 52.037 -0.048 0.000 0.807 300 A CB 0.374 19.365 19.000 -0.015 0.000 1.102 300 A HN 0.314 nan 8.150 nan 0.000 0.502 301 K N 0.269 120.637 120.400 -0.053 0.000 2.640 301 K HA 0.393 4.723 4.320 0.016 0.000 0.245 301 K C -1.360 175.216 176.600 -0.041 0.000 0.962 301 K CA -0.151 56.086 56.287 -0.082 0.000 0.896 301 K CB 1.853 34.268 32.500 -0.142 0.000 1.147 301 K HN 0.736 nan 8.250 nan 0.000 0.445 302 T N 2.645 117.195 114.554 -0.007 0.000 2.895 302 T HA 0.516 4.876 4.350 0.016 0.000 0.283 302 T C -0.434 174.289 174.700 0.039 0.000 1.014 302 T CA -0.903 61.222 62.100 0.041 0.000 1.037 302 T CB 1.077 70.024 68.868 0.132 0.000 1.006 302 T HN 0.263 nan 8.240 nan 0.000 0.468 303 R N 1.604 122.144 120.500 0.066 0.000 2.673 303 R HA 0.573 4.923 4.340 0.016 0.000 0.281 303 R C -1.305 175.071 176.300 0.127 0.000 0.991 303 R CA -0.631 55.501 56.100 0.053 0.000 0.896 303 R CB 2.134 32.439 30.300 0.007 0.000 1.201 303 R HN 0.593 nan 8.270 nan 0.000 0.457 304 I N 3.763 124.391 120.570 0.097 0.000 2.447 304 I HA 0.408 4.587 4.170 0.016 0.000 0.287 304 I C 0.037 176.187 176.117 0.053 0.000 1.023 304 I CA -0.647 60.737 61.300 0.141 0.000 1.083 304 I CB 2.061 40.125 38.000 0.106 0.000 1.245 304 I HN 0.385 nan 8.210 nan 0.000 0.434 305 I N 5.867 126.478 120.570 0.067 0.000 2.287 305 I HA 0.152 4.332 4.170 0.016 0.000 0.290 305 I C 0.174 176.292 176.117 0.003 0.000 1.069 305 I CA -0.281 61.023 61.300 0.006 0.000 1.237 305 I CB 0.912 38.905 38.000 -0.011 0.000 1.418 305 I HN 0.590 nan 8.210 nan 0.000 0.481 306 C N 6.096 125.351 119.300 -0.075 0.000 2.464 306 C HA 0.330 4.799 4.460 0.016 0.000 0.370 306 C C 0.890 175.821 174.990 -0.100 0.000 1.267 306 C CA 0.042 59.009 59.018 -0.084 0.000 1.781 306 C CB -0.396 27.204 27.740 -0.233 0.000 2.431 306 C HN 0.723 nan 8.230 nan 0.000 0.556 307 T N 6.882 121.412 114.554 -0.041 0.000 2.806 307 T HA 0.631 4.991 4.350 0.016 0.000 0.290 307 T C -0.489 174.156 174.700 -0.091 0.000 0.966 307 T CA 0.078 62.139 62.100 -0.065 0.000 1.060 307 T CB 0.529 69.370 68.868 -0.045 0.000 0.927 307 T HN 0.590 nan 8.240 nan 0.000 0.485 308 I N 1.952 122.458 120.570 -0.106 0.000 2.894 308 I HA 0.426 4.606 4.170 0.016 0.000 0.302 308 I C -0.120 175.949 176.117 -0.080 0.000 1.188 308 I CA -0.434 60.790 61.300 -0.126 0.000 1.014 308 I CB 2.634 40.506 38.000 -0.215 0.000 1.242 308 I HN 0.499 nan 8.210 nan 0.000 0.430 309 T N 5.754 120.276 114.554 -0.053 0.000 2.786 309 T HA 0.474 4.834 4.350 0.016 0.000 0.283 309 T C -2.001 172.749 174.700 0.084 0.000 0.992 309 T CA -1.960 60.145 62.100 0.008 0.000 0.954 309 T CB 1.392 70.271 68.868 0.019 0.000 0.934 309 T HN 0.412 nan 8.240 nan 0.000 0.440 310 P HA -0.046 nan 4.420 nan 0.000 0.225 310 P C 1.252 178.746 177.300 0.323 0.000 1.148 310 P CA 0.834 64.089 63.100 0.258 0.000 0.779 310 P CB -0.129 31.671 31.700 0.167 0.000 0.780 311 V N -3.560 116.492 119.914 0.229 0.000 3.623 311 V HA 0.207 4.337 4.120 0.016 0.000 0.271 311 V C 0.924 177.260 176.094 0.403 0.000 1.248 311 V CA 0.002 62.442 62.300 0.234 0.000 1.156 311 V CB -0.954 30.943 31.823 0.124 0.000 0.870 311 V HN 0.047 nan 8.190 nan 0.000 0.453 312 S N -0.781 115.175 115.700 0.426 0.000 2.472 312 S HA 0.644 5.124 4.470 0.016 0.000 0.303 312 S C -0.280 174.635 174.600 0.524 0.000 1.099 312 S CA -0.570 57.859 58.200 0.381 0.000 1.077 312 S CB 1.974 65.287 63.200 0.187 0.000 1.031 312 S HN 0.393 nan 8.310 nan 0.000 0.487 313 F N 3.663 123.692 119.950 0.132 0.000 2.387 313 F HA 0.262 4.799 4.527 0.015 0.000 0.278 313 F C 1.772 177.678 175.800 0.177 0.000 1.010 313 F CA 0.803 58.863 58.000 0.100 0.000 1.236 313 F CB -0.181 38.403 39.000 -0.694 0.000 1.137 313 F HN 0.629 nan 8.300 nan 0.000 0.604 314 D N 0.638 121.074 120.400 0.060 0.000 2.104 314 D HA -0.171 4.479 4.640 0.016 0.000 0.194 314 D C 1.824 178.082 176.300 -0.069 0.000 0.994 314 D CA 1.846 55.830 54.000 -0.027 0.000 0.830 314 D CB -0.200 40.680 40.800 0.134 0.000 0.959 314 D HN 0.365 nan 8.370 nan 0.000 0.452 315 E N 0.362 120.551 120.200 -0.018 0.000 2.028 315 E HA -0.101 4.259 4.350 0.016 0.000 0.191 315 E C 2.235 178.775 176.600 -0.100 0.000 0.988 315 E CA 1.095 57.472 56.400 -0.038 0.000 0.799 315 E CB -0.567 29.123 29.700 -0.017 0.000 0.755 315 E HN 0.116 nan 8.360 nan 0.000 0.447 316 T N 1.535 116.016 114.554 -0.122 0.000 2.653 316 T HA -0.199 4.161 4.350 0.016 0.000 0.268 316 T C 1.812 176.251 174.700 -0.435 0.000 1.035 316 T CA 1.155 63.074 62.100 -0.303 0.000 1.154 316 T CB -0.376 68.256 68.868 -0.393 0.000 0.862 316 T HN 0.101 nan 8.240 nan 0.000 0.441 317 L N 0.476 121.504 121.223 -0.325 0.000 1.989 317 L HA -0.189 4.161 4.340 0.016 0.000 0.211 317 L C 2.661 179.399 176.870 -0.221 0.000 1.071 317 L CA 1.710 56.385 54.840 -0.274 0.000 0.749 317 L CB -0.811 41.101 42.059 -0.245 0.000 0.890 317 L HN 0.320 nan 8.230 nan 0.000 0.431 318 T N 0.017 114.491 114.554 -0.134 0.000 2.684 318 T HA -0.202 4.158 4.350 0.016 0.000 0.267 318 T C 1.873 176.538 174.700 -0.058 0.000 1.036 318 T CA 1.376 63.445 62.100 -0.053 0.000 1.148 318 T CB -0.408 68.458 68.868 -0.004 0.000 0.863 318 T HN 0.559 nan 8.240 nan 0.000 0.436 319 A N 1.444 124.215 122.820 -0.081 0.000 1.865 319 A HA -0.032 4.298 4.320 0.016 0.000 0.217 319 A C 2.347 179.811 177.584 -0.199 0.000 1.191 319 A CA 1.380 53.387 52.037 -0.050 0.000 0.623 319 A CB -1.032 17.941 19.000 -0.045 0.000 0.826 319 A HN 0.476 nan 8.150 nan 0.000 0.444 320 L N -0.710 120.274 121.223 -0.397 0.000 2.081 320 L HA -0.299 4.050 4.340 0.016 0.000 0.212 320 L C 2.903 179.477 176.870 -0.494 0.000 1.080 320 L CA 1.747 56.225 54.840 -0.603 0.000 0.754 320 L CB -0.636 40.738 42.059 -1.142 0.000 0.893 320 L HN 0.539 nan 8.230 nan 0.000 0.433 321 Q N -1.073 118.528 119.800 -0.330 0.000 2.119 321 Q HA -0.210 4.140 4.340 0.016 0.000 0.201 321 Q C 2.098 178.062 176.000 -0.060 0.000 0.972 321 Q CA 1.582 57.331 55.803 -0.090 0.000 0.847 321 Q CB -0.181 28.566 28.738 0.015 0.000 0.903 321 Q HN 0.439 nan 8.270 nan 0.000 0.433 322 F N 1.329 121.136 119.950 -0.239 0.000 2.060 322 F HA -0.147 4.388 4.527 0.014 0.000 0.295 322 F C 2.225 177.835 175.800 -0.316 0.000 1.120 322 F CA 1.465 59.272 58.000 -0.322 0.000 1.205 322 F CB -0.486 38.167 39.000 -0.578 0.000 0.986 322 F HN -0.011 nan 8.300 nan 0.000 0.470 323 A N -0.651 121.999 122.820 -0.283 0.000 1.940 323 A HA -0.245 4.085 4.320 0.016 0.000 0.219 323 A C 2.361 179.867 177.584 -0.130 0.000 1.176 323 A CA 2.105 53.953 52.037 -0.316 0.000 0.631 323 A CB -1.537 17.255 19.000 -0.347 0.000 0.814 323 A HN 0.515 nan 8.150 nan 0.000 0.446 324 S N -1.194 114.533 115.700 0.046 0.000 2.382 324 S HA -0.132 4.348 4.470 0.016 0.000 0.228 324 S C 1.989 176.595 174.600 0.011 0.000 1.027 324 S CA 2.127 60.437 58.200 0.182 0.000 0.991 324 S CB -0.509 62.836 63.200 0.241 0.000 0.823 324 S HN 0.631 nan 8.310 nan 0.000 0.469 325 T N 1.622 116.108 114.554 -0.115 0.000 2.904 325 T HA 0.168 4.528 4.350 0.016 0.000 0.267 325 T C 2.013 176.586 174.700 -0.211 0.000 1.059 325 T CA 1.007 63.038 62.100 -0.114 0.000 1.137 325 T CB -0.474 68.278 68.868 -0.193 0.000 0.879 325 T HN 0.487 nan 8.240 nan 0.000 0.467 326 A N 1.938 124.498 122.820 -0.434 0.000 2.070 326 A HA -0.084 4.246 4.320 0.016 0.000 0.220 326 A C 2.161 179.586 177.584 -0.265 0.000 1.159 326 A CA 1.130 52.915 52.037 -0.420 0.000 0.656 326 A CB -0.396 18.250 19.000 -0.589 0.000 0.800 326 A HN 0.440 nan 8.150 nan 0.000 0.453 327 K N -1.271 118.953 120.400 -0.293 0.000 2.211 327 K HA -0.181 4.149 4.320 0.016 0.000 0.204 327 K C 0.809 177.112 176.600 -0.496 0.000 1.047 327 K CA 1.648 57.690 56.287 -0.408 0.000 0.935 327 K CB -0.330 31.826 32.500 -0.573 0.000 0.728 327 K HN 0.756 nan 8.250 nan 0.000 0.452 328 Y N 0.029 120.284 120.300 -0.074 0.000 2.468 328 Y HA 0.190 4.750 4.550 0.017 0.000 0.268 328 Y C 0.904 176.766 175.900 -0.063 0.000 1.177 328 Y CA -0.640 57.423 58.100 -0.062 0.000 1.265 328 Y CB 0.081 38.504 38.460 -0.063 0.000 1.103 328 Y HN 0.002 nan 8.280 nan 0.000 0.522 329 M N 1.963 121.567 119.600 0.007 0.000 2.238 329 M HA 0.063 4.553 4.480 0.016 0.000 0.350 329 M C -0.580 175.727 176.300 0.012 0.000 1.321 329 M CA 0.670 55.968 55.300 -0.003 0.000 1.097 329 M CB 0.336 32.910 32.600 -0.043 0.000 1.713 329 M HN 0.064 nan 8.290 nan 0.000 0.455 330 K N 4.319 124.734 120.400 0.026 0.000 2.334 330 K HA 0.318 4.648 4.320 0.016 0.000 0.265 330 K C -1.290 175.325 176.600 0.026 0.000 1.039 330 K CA -0.593 55.710 56.287 0.026 0.000 0.920 330 K CB 0.680 33.200 32.500 0.033 0.000 1.160 330 K HN 0.603 nan 8.250 nan 0.000 0.451 331 N N 0.637 119.346 118.700 0.015 0.000 2.466 331 N HA 0.317 5.067 4.740 0.016 0.000 0.294 331 N C -0.901 174.615 175.510 0.009 0.000 1.129 331 N CA -0.301 52.756 53.050 0.012 0.000 0.931 331 N CB 1.594 40.080 38.487 -0.001 0.000 1.193 331 N HN 0.218 nan 8.380 nan 0.000 0.500 332 T N 2.369 116.929 114.554 0.010 0.000 3.241 332 T HA 0.342 4.701 4.350 0.016 0.000 0.387 332 T C -2.702 171.992 174.700 -0.010 0.000 1.451 332 T CA -1.066 61.055 62.100 0.035 0.000 1.363 332 T CB 0.854 69.775 68.868 0.087 0.000 1.074 332 T HN 0.366 nan 8.240 nan 0.000 0.598 333 P HA 0.468 nan 4.420 nan 0.000 0.282 333 P C -1.437 175.974 177.300 0.185 0.000 1.249 333 P CA -0.457 62.606 63.100 -0.063 0.000 0.806 333 P CB 0.943 32.587 31.700 -0.093 0.000 0.984 334 Y N -1.283 119.235 120.300 0.363 0.000 2.609 334 Y HA 0.455 5.015 4.550 0.016 0.000 0.336 334 Y C -0.923 174.966 175.900 -0.019 0.000 1.129 334 Y CA -1.944 56.348 58.100 0.320 0.000 1.040 334 Y CB 0.074 38.608 38.460 0.122 0.000 1.310 334 Y HN 0.015 nan 8.280 nan 0.000 0.460 335 V N 3.044 122.886 119.914 -0.120 0.000 2.485 335 V HA 0.029 4.158 4.120 0.016 0.000 0.287 335 V C -0.020 176.066 176.094 -0.012 0.000 1.022 335 V CA -0.107 61.949 62.300 -0.406 0.000 1.067 335 V CB -0.464 31.110 31.823 -0.414 0.000 0.967 335 V HN 0.804 nan 8.190 nan 0.000 0.479 336 N N 5.222 123.913 118.700 -0.015 0.000 2.422 336 N HA 0.326 5.075 4.740 0.016 0.000 0.264 336 N C -0.432 175.069 175.510 -0.015 0.000 1.063 336 N CA -0.342 52.750 53.050 0.070 0.000 0.959 336 N CB 1.378 39.901 38.487 0.060 0.000 1.087 336 N HN 0.704 nan 8.380 nan 0.000 0.483 337 E N 1.586 121.779 120.200 -0.012 0.000 2.266 337 E HA 0.427 4.786 4.350 0.016 0.000 0.268 337 E C -0.700 175.884 176.600 -0.028 0.000 0.879 337 E CA -0.815 55.562 56.400 -0.039 0.000 0.762 337 E CB 2.383 32.049 29.700 -0.056 0.000 1.199 337 E HN 0.351 nan 8.360 nan 0.000 0.422 338 V N -0.677 119.218 119.914 -0.031 0.000 3.145 338 V HA 0.611 4.741 4.120 0.016 0.000 0.311 338 V C 0.448 176.524 176.094 -0.030 0.000 1.238 338 V CA -0.868 61.417 62.300 -0.025 0.000 1.066 338 V CB 1.069 32.880 31.823 -0.019 0.000 1.144 338 V HN 0.825 nan 8.190 nan 0.000 0.465 339 S N 0.000 115.684 115.700 -0.026 0.000 2.498 339 S HA 0.000 4.480 4.470 0.016 0.000 0.327 339 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 339 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 339 S HN 0.000 nan 8.310 nan 0.000 0.517