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 3n0d_1_A DATA FIRST_RESID 20 DATA SEQUENCE GGQQMGRGSE FVKPNYALKF TLAGHTKAVS SVKFSPNGEW LASSSADKLI DATA SEQUENCE KIWGAYDGKF EKTISGHKLG ISDVAWSSDS NLLVSASDDK TLKIWDVSSG DATA SEQUENCE KCLKTLKGHS NYVFCCNFNP QSNLIVSGSF DESVRIWDVK TGKCLKTLPA DATA SEQUENCE HSDPVSAVHF NRDGSLIVSS SYDGLCRIWD TASGQCLKTL IDDDNPPVSF DATA SEQUENCE VKFSPNGKYI LAATLDNTLK LWDYSKGKCL KTYTGHKNEK YCIFANFSVT DATA SEQUENCE GGKWIVSGSE DNLVYIWNLQ TKEIVQKLQG HTDVVISTAC HPTENIIASA DATA SEQUENCE ALENDKTIKL FKSDC 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 20 G C 0.000 175.009 174.900 0.182 0.000 0.946 20 G CA 0.000 45.169 45.100 0.116 0.000 0.502 21 G N 0.136 109.058 108.800 0.203 0.000 2.464 21 G HA2 0.355 4.310 3.960 -0.007 0.000 0.231 21 G HA3 0.355 4.310 3.960 -0.007 0.000 0.231 21 G C -0.117 174.974 174.900 0.318 0.000 1.267 21 G CA 0.368 45.650 45.100 0.303 0.000 0.863 21 G HN 0.427 nan 8.290 nan 0.000 0.559 22 Q N -0.029 119.961 119.800 0.317 0.000 2.337 22 Q HA 0.272 4.607 4.340 -0.007 0.000 0.266 22 Q C -0.204 175.839 176.000 0.072 0.000 1.023 22 Q CA -0.683 55.241 55.803 0.200 0.000 0.829 22 Q CB 1.442 30.290 28.738 0.184 0.000 1.306 22 Q HN 0.654 nan 8.270 nan 0.000 0.449 23 Q N 3.789 123.586 119.800 -0.005 0.000 2.293 23 Q HA 0.188 4.524 4.340 -0.007 0.000 0.263 23 Q C -0.649 175.313 176.000 -0.064 0.000 1.002 23 Q CA 0.286 56.038 55.803 -0.085 0.000 0.910 23 Q CB 0.695 29.369 28.738 -0.106 0.000 1.185 23 Q HN 0.702 nan 8.270 nan 0.000 0.401 24 M N 1.224 120.785 119.600 -0.065 0.000 2.325 24 M HA 0.463 4.939 4.480 -0.007 0.000 0.220 24 M C 0.870 177.137 176.300 -0.056 0.000 0.728 24 M CA -0.475 54.793 55.300 -0.053 0.000 1.790 24 M CB -0.008 32.572 32.600 -0.034 0.000 1.150 24 M HN 0.727 nan 8.290 nan 0.000 0.887 25 G N 0.046 108.821 108.800 -0.041 0.000 2.570 25 G HA2 0.212 4.168 3.960 -0.007 0.000 0.276 25 G HA3 0.212 4.168 3.960 -0.007 0.000 0.276 25 G C -0.470 174.402 174.900 -0.046 0.000 1.346 25 G CA -0.442 44.635 45.100 -0.038 0.000 1.034 25 G HN 0.522 nan 8.290 nan 0.000 0.512 26 R N -0.302 120.177 120.500 -0.036 0.000 2.421 26 R HA 0.351 4.687 4.340 -0.007 0.000 0.305 26 R C 1.304 177.587 176.300 -0.028 0.000 1.039 26 R CA 1.215 57.294 56.100 -0.035 0.000 1.003 26 R CB -0.148 30.138 30.300 -0.023 0.000 0.959 26 R HN 1.144 nan 8.270 nan 0.000 0.427 27 G N 2.361 111.141 108.800 -0.033 0.000 2.179 27 G HA2 -0.255 3.700 3.960 -0.007 0.000 0.260 27 G HA3 -0.255 3.700 3.960 -0.007 0.000 0.260 27 G C 0.064 174.957 174.900 -0.012 0.000 0.977 27 G CA 0.377 45.469 45.100 -0.013 0.000 0.641 27 G HN 0.571 nan 8.290 nan 0.000 0.533 28 S N 0.239 115.916 115.700 -0.039 0.000 2.422 28 S HA 0.421 4.887 4.470 -0.007 0.000 0.226 28 S C 0.880 175.420 174.600 -0.101 0.000 1.242 28 S CA -0.095 58.087 58.200 -0.029 0.000 1.231 28 S CB 0.923 64.117 63.200 -0.010 0.000 1.067 28 S HN 0.349 nan 8.310 nan 0.000 0.462 29 E N 0.770 120.831 120.200 -0.232 0.000 2.216 29 E HA 0.094 4.440 4.350 -0.007 0.000 0.192 29 E C -0.376 175.793 176.600 -0.719 0.000 0.988 29 E CA 0.854 56.925 56.400 -0.548 0.000 0.834 29 E CB 0.044 29.229 29.700 -0.859 0.000 0.772 29 E HN 0.537 nan 8.360 nan 0.000 0.479 30 F N -0.122 119.863 119.950 0.058 0.000 2.523 30 F HA 0.293 4.816 4.527 -0.007 0.000 0.322 30 F C -0.433 175.424 175.800 0.096 0.000 1.361 30 F CA -0.879 57.166 58.000 0.074 0.000 1.151 30 F CB 0.625 39.658 39.000 0.055 0.000 1.391 30 F HN -0.335 nan 8.300 nan 0.000 0.566 31 V N 1.544 121.597 119.914 0.231 0.000 2.555 31 V HA 0.341 4.457 4.120 -0.007 0.000 0.286 31 V C 0.088 176.397 176.094 0.358 0.000 1.044 31 V CA -0.262 62.192 62.300 0.256 0.000 1.026 31 V CB 1.184 33.138 31.823 0.218 0.000 0.981 31 V HN 0.337 nan 8.190 nan 0.000 0.480 32 K N 5.322 125.861 120.400 0.232 0.000 2.443 32 K HA 0.539 4.855 4.320 -0.007 0.000 0.252 32 K C -2.706 173.855 176.600 -0.065 0.000 0.933 32 K CA -1.429 54.889 56.287 0.053 0.000 0.792 32 K CB 2.382 34.881 32.500 -0.002 0.000 1.185 32 K HN 0.647 nan 8.250 nan 0.000 0.425 33 P HA 0.241 nan 4.420 nan 0.000 0.272 33 P C -0.599 176.566 177.300 -0.224 0.000 1.230 33 P CA -0.320 62.609 63.100 -0.285 0.000 0.788 33 P CB 0.453 31.848 31.700 -0.509 0.000 0.949 34 N N 0.062 118.621 118.700 -0.235 0.000 2.610 34 N HA 0.074 4.809 4.740 -0.007 0.000 0.307 34 N C -0.859 174.553 175.510 -0.164 0.000 1.813 34 N CA -0.706 52.247 53.050 -0.162 0.000 0.901 34 N CB -1.003 37.415 38.487 -0.116 0.000 1.354 34 N HN 0.212 nan 8.380 nan 0.000 0.491 35 Y N 1.365 121.608 120.300 -0.095 0.000 2.895 35 Y HA 0.192 4.736 4.550 -0.010 0.000 0.334 35 Y C 1.013 176.938 175.900 0.041 0.000 1.261 35 Y CA 0.592 58.676 58.100 -0.028 0.000 1.560 35 Y CB 0.414 38.802 38.460 -0.120 0.000 1.253 35 Y HN 0.460 nan 8.280 nan 0.000 0.582 36 A N 3.985 126.968 122.820 0.273 0.000 2.475 36 A HA 0.581 4.897 4.320 -0.007 0.000 0.301 36 A C -1.614 176.134 177.584 0.272 0.000 1.059 36 A CA -0.930 51.260 52.037 0.254 0.000 0.710 36 A CB 1.166 20.208 19.000 0.071 0.000 1.288 36 A HN 0.620 nan 8.150 nan 0.000 0.408 37 L N 1.418 122.736 121.223 0.159 0.000 2.455 37 L HA 0.371 4.706 4.340 -0.007 0.000 0.272 37 L C 0.674 177.366 176.870 -0.296 0.000 1.174 37 L CA 0.719 55.377 54.840 -0.303 0.000 0.869 37 L CB 0.232 42.083 42.059 -0.346 0.000 1.130 37 L HN 0.721 nan 8.230 nan 0.000 0.474 38 K N 4.503 124.671 120.400 -0.388 0.000 2.367 38 K HA 0.299 4.615 4.320 -0.007 0.000 0.198 38 K C -0.554 175.450 176.600 -0.993 0.000 1.132 38 K CA 0.671 56.583 56.287 -0.625 0.000 0.941 38 K CB 0.414 32.578 32.500 -0.561 0.000 1.052 38 K HN 0.438 nan 8.250 nan 0.000 0.507 39 F N 0.372 120.215 119.950 -0.179 0.000 2.591 39 F HA 0.333 4.856 4.527 -0.007 0.000 0.309 39 F C -0.274 175.392 175.800 -0.224 0.000 1.098 39 F CA -0.821 57.092 58.000 -0.146 0.000 0.937 39 F CB 2.116 41.071 39.000 -0.076 0.000 1.250 39 F HN -0.388 nan 8.300 nan 0.000 0.447 40 T N 3.816 118.367 114.554 -0.006 0.000 2.797 40 T HA 0.644 4.989 4.350 -0.007 0.000 0.279 40 T C -1.006 173.639 174.700 -0.091 0.000 0.991 40 T CA -0.485 61.553 62.100 -0.103 0.000 0.979 40 T CB 1.062 69.852 68.868 -0.130 0.000 0.943 40 T HN 0.173 nan 8.240 nan 0.000 0.444 41 L N 3.305 124.386 121.223 -0.237 0.000 2.295 41 L HA 0.710 5.046 4.340 -0.007 0.000 0.281 41 L C 0.225 176.896 176.870 -0.332 0.000 1.018 41 L CA -0.511 54.057 54.840 -0.453 0.000 0.841 41 L CB 0.722 42.108 42.059 -1.122 0.000 1.218 41 L HN 0.809 nan 8.230 nan 0.000 0.424 42 A N 1.544 124.342 122.820 -0.037 0.000 2.340 42 A HA 0.904 5.219 4.320 -0.007 0.000 0.331 42 A C 0.735 178.444 177.584 0.208 0.000 1.140 42 A CA 0.384 52.459 52.037 0.064 0.000 0.801 42 A CB 1.508 20.529 19.000 0.034 0.000 1.234 42 A HN 0.863 nan 8.150 nan 0.000 0.469 43 G N -0.143 108.742 108.800 0.141 0.000 3.609 43 G HA2 -0.001 3.954 3.960 -0.007 0.000 0.219 43 G HA3 -0.001 3.954 3.960 -0.007 0.000 0.219 43 G C 0.125 174.994 174.900 -0.052 0.000 0.951 43 G CA -0.370 44.733 45.100 0.005 0.000 0.867 43 G HN 0.768 nan 8.290 nan 0.000 0.478 44 H N 1.726 120.877 119.070 0.136 0.000 2.897 44 H HA 0.290 4.841 4.556 -0.009 0.000 0.347 44 H C 1.569 176.917 175.328 0.034 0.000 1.068 44 H CA 1.427 57.523 56.048 0.081 0.000 1.426 44 H CB 1.530 31.350 29.762 0.096 0.000 1.410 44 H HN 0.309 nan 8.280 nan 0.000 0.597 45 T N -0.090 114.552 114.554 0.147 0.000 3.069 45 T HA 0.252 4.597 4.350 -0.007 0.000 0.252 45 T C 0.632 175.371 174.700 0.065 0.000 1.053 45 T CA -0.095 62.049 62.100 0.074 0.000 0.964 45 T CB 0.916 69.806 68.868 0.036 0.000 1.005 45 T HN 0.356 nan 8.240 nan 0.000 0.532 46 K N 0.318 120.767 120.400 0.080 0.000 2.213 46 K HA 0.754 5.070 4.320 -0.007 0.000 0.254 46 K C -0.524 176.084 176.600 0.014 0.000 1.062 46 K CA -1.160 55.149 56.287 0.036 0.000 0.884 46 K CB 1.457 33.967 32.500 0.016 0.000 1.437 46 K HN 0.105 nan 8.250 nan 0.000 0.464 47 A N 1.061 123.872 122.820 -0.015 0.000 2.608 47 A HA 0.039 4.355 4.320 -0.007 0.000 0.239 47 A C 0.115 177.641 177.584 -0.097 0.000 1.018 47 A CA 0.171 52.180 52.037 -0.046 0.000 0.766 47 A CB -0.425 18.550 19.000 -0.043 0.000 0.928 47 A HN 0.323 nan 8.150 nan 0.000 0.512 48 V N 3.227 123.070 119.914 -0.119 0.000 2.686 48 V HA 0.338 4.454 4.120 -0.007 0.000 0.295 48 V C 1.366 177.376 176.094 -0.140 0.000 1.057 48 V CA 0.571 62.746 62.300 -0.209 0.000 1.012 48 V CB 1.452 33.167 31.823 -0.179 0.000 1.006 48 V HN 1.240 nan 8.190 nan 0.000 0.477 49 S N 1.169 116.783 115.700 -0.143 0.000 2.564 49 S HA 0.246 4.712 4.470 -0.007 0.000 0.231 49 S C 0.626 175.220 174.600 -0.011 0.000 1.067 49 S CA 0.269 58.436 58.200 -0.056 0.000 0.908 49 S CB 0.561 63.724 63.200 -0.061 0.000 0.809 49 S HN 0.701 nan 8.310 nan 0.000 0.491 50 S N 0.524 116.150 115.700 -0.125 0.000 2.543 50 S HA 0.592 5.058 4.470 -0.007 0.000 0.273 50 S C -1.399 173.043 174.600 -0.263 0.000 1.152 50 S CA -0.421 57.605 58.200 -0.292 0.000 0.910 50 S CB 1.570 64.608 63.200 -0.271 0.000 1.105 50 S HN 0.961 nan 8.310 nan 0.000 0.465 51 V N 2.068 121.778 119.914 -0.339 0.000 2.680 51 V HA 0.864 4.980 4.120 -0.007 0.000 0.309 51 V C -1.184 174.778 176.094 -0.221 0.000 1.052 51 V CA -0.778 61.389 62.300 -0.223 0.000 0.908 51 V CB 1.893 33.584 31.823 -0.221 0.000 1.001 51 V HN 0.746 nan 8.190 nan 0.000 0.431 52 K N 3.361 123.721 120.400 -0.067 0.000 2.501 52 K HA 0.546 4.862 4.320 -0.007 0.000 0.252 52 K C -1.471 175.244 176.600 0.191 0.000 0.934 52 K CA -0.276 56.074 56.287 0.105 0.000 0.797 52 K CB 2.587 35.269 32.500 0.304 0.000 1.270 52 K HN 0.697 nan 8.250 nan 0.000 0.431 53 F N 1.569 121.612 119.950 0.156 0.000 2.443 53 F HA 0.074 4.595 4.527 -0.010 0.000 0.353 53 F C 1.515 177.072 175.800 -0.406 0.000 1.101 53 F CA -0.079 57.888 58.000 -0.056 0.000 1.226 53 F CB 0.804 39.689 39.000 -0.192 0.000 1.140 53 F HN 0.413 nan 8.300 nan 0.000 0.557 54 S N 2.879 118.087 115.700 -0.821 0.000 2.568 54 S HA 0.097 4.563 4.470 -0.007 0.000 0.282 54 S C -1.998 172.249 174.600 -0.589 0.000 1.338 54 S CA -1.062 56.223 58.200 -1.524 0.000 1.045 54 S CB 0.856 62.955 63.200 -1.834 0.000 0.873 54 S HN 0.408 nan 8.310 nan 0.000 0.516 55 P HA -0.080 nan 4.420 nan 0.000 0.225 55 P C 0.835 178.022 177.300 -0.188 0.000 1.148 55 P CA 0.977 63.964 63.100 -0.189 0.000 0.779 55 P CB -0.221 31.433 31.700 -0.078 0.000 0.780 56 N N -0.974 117.600 118.700 -0.210 0.000 2.461 56 N HA 0.048 4.784 4.740 -0.007 0.000 0.188 56 N C 1.271 176.684 175.510 -0.161 0.000 1.134 56 N CA 0.815 53.780 53.050 -0.142 0.000 0.878 56 N CB -1.216 37.215 38.487 -0.094 0.000 0.972 56 N HN 0.119 nan 8.380 nan 0.000 0.456 57 G N -0.157 108.466 108.800 -0.294 0.000 2.155 57 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.257 57 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.257 57 G C 0.798 175.550 174.900 -0.246 0.000 0.983 57 G CA 0.514 45.384 45.100 -0.384 0.000 0.676 57 G HN 0.391 nan 8.290 nan 0.000 0.528 58 E N -1.242 118.737 120.200 -0.368 0.000 2.170 58 E HA 0.099 4.444 4.350 -0.007 0.000 0.191 58 E C 0.720 176.817 176.600 -0.838 0.000 0.981 58 E CA 0.835 56.810 56.400 -0.708 0.000 0.830 58 E CB 0.174 29.231 29.700 -1.071 0.000 0.775 58 E HN 0.747 nan 8.360 nan 0.000 0.470 59 W N -0.089 121.149 121.300 -0.103 0.000 3.033 59 W HA 0.486 5.136 4.660 -0.016 0.000 0.336 59 W C -0.900 175.676 176.519 0.095 0.000 1.173 59 W CA -0.984 56.370 57.345 0.014 0.000 1.185 59 W CB 0.921 30.420 29.460 0.065 0.000 1.425 59 W HN -0.224 nan 8.180 nan 0.000 0.536 60 L N 2.628 124.134 121.223 0.472 0.000 2.333 60 L HA 0.867 5.202 4.340 -0.007 0.000 0.280 60 L C -0.345 176.837 176.870 0.520 0.000 1.004 60 L CA -0.598 54.422 54.840 0.299 0.000 0.820 60 L CB 1.097 43.140 42.059 -0.026 0.000 1.247 60 L HN 0.522 nan 8.230 nan 0.000 0.416 61 A N 3.314 126.443 122.820 0.515 0.000 2.306 61 A HA 0.797 5.112 4.320 -0.007 0.000 0.314 61 A C -0.405 177.289 177.584 0.185 0.000 1.164 61 A CA -0.064 52.123 52.037 0.250 0.000 0.822 61 A CB 0.713 19.624 19.000 -0.149 0.000 1.130 61 A HN 0.837 nan 8.150 nan 0.000 0.496 62 S N 1.150 117.003 115.700 0.255 0.000 2.526 62 S HA 0.791 5.257 4.470 -0.007 0.000 0.293 62 S C -0.290 174.380 174.600 0.118 0.000 1.092 62 S CA -0.051 58.270 58.200 0.203 0.000 0.980 62 S CB 1.503 64.951 63.200 0.414 0.000 1.048 62 S HN 1.595 nan 8.310 nan 0.000 0.483 63 S N 1.110 116.781 115.700 -0.048 0.000 2.607 63 S HA 0.894 5.360 4.470 -0.007 0.000 0.303 63 S C -0.366 174.089 174.600 -0.242 0.000 1.086 63 S CA -0.613 57.535 58.200 -0.087 0.000 0.995 63 S CB 1.539 64.702 63.200 -0.061 0.000 1.084 63 S HN 1.425 nan 8.310 nan 0.000 0.507 64 S N -0.158 115.415 115.700 -0.213 0.000 2.596 64 S HA 0.649 5.114 4.470 -0.007 0.000 0.270 64 S C 0.674 175.211 174.600 -0.104 0.000 1.155 64 S CA -0.216 57.826 58.200 -0.263 0.000 0.827 64 S CB 0.889 63.780 63.200 -0.515 0.000 1.130 64 S HN 1.551 nan 8.310 nan 0.000 0.467 65 A N 1.298 124.068 122.820 -0.083 0.000 2.125 65 A HA 0.002 4.317 4.320 -0.007 0.000 0.219 65 A C 1.211 178.784 177.584 -0.018 0.000 1.156 65 A CA 1.871 53.878 52.037 -0.050 0.000 0.671 65 A CB -0.985 17.991 19.000 -0.040 0.000 0.794 65 A HN 0.929 nan 8.150 nan 0.000 0.459 66 D N -1.297 119.111 120.400 0.014 0.000 2.332 66 D HA 0.016 4.651 4.640 -0.007 0.000 0.244 66 D C 0.581 176.913 176.300 0.054 0.000 1.136 66 D CA 0.399 54.428 54.000 0.048 0.000 0.884 66 D CB -0.461 40.397 40.800 0.097 0.000 0.906 66 D HN 0.513 nan 8.370 nan 0.000 0.520 67 K N -1.787 118.637 120.400 0.040 0.000 3.553 67 K HA -0.153 4.162 4.320 -0.007 0.000 0.303 67 K C -0.272 176.381 176.600 0.089 0.000 1.327 67 K CA 0.726 57.053 56.287 0.066 0.000 0.983 67 K CB -1.683 30.859 32.500 0.071 0.000 1.275 67 K HN 0.302 nan 8.250 nan 0.000 0.453 68 L N 0.953 122.227 121.223 0.085 0.000 2.333 68 L HA 0.616 4.951 4.340 -0.007 0.000 0.269 68 L C 0.053 176.972 176.870 0.081 0.000 1.010 68 L CA -1.258 53.617 54.840 0.057 0.000 0.818 68 L CB 1.483 43.581 42.059 0.065 0.000 1.306 68 L HN -0.054 nan 8.230 nan 0.000 0.430 69 I N 1.594 122.122 120.570 -0.069 0.000 2.441 69 I HA 0.348 4.514 4.170 -0.007 0.000 0.295 69 I C -0.375 175.677 176.117 -0.108 0.000 0.994 69 I CA -0.293 60.953 61.300 -0.090 0.000 1.144 69 I CB 1.699 39.485 38.000 -0.357 0.000 1.314 69 I HN 0.458 nan 8.210 nan 0.000 0.445 70 K N 6.216 126.620 120.400 0.007 0.000 2.316 70 K HA 0.670 4.985 4.320 -0.007 0.000 0.251 70 K C -1.238 175.191 176.600 -0.286 0.000 0.934 70 K CA -0.770 55.393 56.287 -0.207 0.000 0.802 70 K CB 2.345 34.674 32.500 -0.285 0.000 1.171 70 K HN 0.327 nan 8.250 nan 0.000 0.426 71 I N 1.861 122.096 120.570 -0.557 0.000 2.441 71 I HA 0.426 4.592 4.170 -0.007 0.000 0.295 71 I C -0.993 174.824 176.117 -0.500 0.000 0.994 71 I CA -0.719 60.385 61.300 -0.327 0.000 1.144 71 I CB 0.977 38.740 38.000 -0.396 0.000 1.314 71 I HN 0.606 nan 8.210 nan 0.000 0.445 72 W N 2.543 123.903 121.300 0.100 0.000 3.033 72 W HA 0.635 5.288 4.660 -0.012 0.000 0.336 72 W C 0.415 177.094 176.519 0.266 0.000 1.173 72 W CA -0.935 56.486 57.345 0.126 0.000 1.185 72 W CB 1.307 30.827 29.460 0.101 0.000 1.425 72 W HN 0.633 nan 8.180 nan 0.000 0.536 73 G N 0.585 109.644 108.800 0.431 0.000 2.365 73 G HA2 0.389 4.345 3.960 -0.007 0.000 0.249 73 G HA3 0.389 4.345 3.960 -0.007 0.000 0.249 73 G C 0.719 175.674 174.900 0.092 0.000 1.288 73 G CA 0.149 45.385 45.100 0.228 0.000 0.887 73 G HN 0.808 nan 8.290 nan 0.000 0.524 74 A N 2.329 125.109 122.820 -0.067 0.000 2.066 74 A HA 0.069 4.385 4.320 -0.007 0.000 0.218 74 A C 1.608 179.055 177.584 -0.228 0.000 1.157 74 A CA 1.028 53.021 52.037 -0.073 0.000 0.670 74 A CB -0.173 18.768 19.000 -0.098 0.000 0.804 74 A HN 0.775 nan 8.150 nan 0.000 0.453 75 Y N -0.393 119.917 120.300 0.017 0.000 2.522 75 Y HA 0.057 4.598 4.550 -0.015 0.000 0.277 75 Y C 1.677 177.489 175.900 -0.146 0.000 1.104 75 Y CA 0.487 58.572 58.100 -0.025 0.000 1.260 75 Y CB 0.274 38.697 38.460 -0.061 0.000 1.151 75 Y HN 0.474 nan 8.280 nan 0.000 0.539 76 D N -1.708 118.571 120.400 -0.203 0.000 2.407 76 D HA 0.162 4.798 4.640 -0.007 0.000 0.208 76 D C 1.707 177.354 176.300 -1.090 0.000 1.083 76 D CA 0.580 54.166 54.000 -0.690 0.000 0.844 76 D CB -0.107 40.545 40.800 -0.246 0.000 0.967 76 D HN 0.202 nan 8.370 nan 0.000 0.506 77 G N 0.413 108.892 108.800 -0.535 0.000 2.258 77 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.274 77 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.274 77 G C 0.232 175.173 174.900 0.068 0.000 1.021 77 G CA 0.517 45.493 45.100 -0.207 0.000 0.798 77 G HN 0.502 nan 8.290 nan 0.000 0.507 78 K N -0.470 119.974 120.400 0.073 0.000 2.349 78 K HA 0.461 4.776 4.320 -0.007 0.000 0.288 78 K C 0.433 177.205 176.600 0.287 0.000 1.058 78 K CA -0.757 55.635 56.287 0.176 0.000 0.953 78 K CB -0.035 32.523 32.500 0.096 0.000 0.997 78 K HN 0.831 nan 8.250 nan 0.000 0.477 79 F N 3.332 123.392 119.950 0.182 0.000 2.608 79 F HA 0.126 4.650 4.527 -0.005 0.000 0.380 79 F C 1.232 176.944 175.800 -0.146 0.000 1.083 79 F CA 0.289 58.217 58.000 -0.120 0.000 1.266 79 F CB 0.994 39.842 39.000 -0.253 0.000 1.076 79 F HN 0.874 nan 8.300 nan 0.000 0.574 80 E N 4.286 123.782 120.200 -1.174 0.000 2.134 80 E HA 0.180 4.526 4.350 -0.007 0.000 0.194 80 E C -0.615 175.204 176.600 -1.302 0.000 0.937 80 E CA 0.795 56.641 56.400 -0.925 0.000 0.874 80 E CB 0.225 29.613 29.700 -0.520 0.000 0.853 80 E HN 0.667 nan 8.360 nan 0.000 0.471 81 K N -1.980 117.471 120.400 -1.582 0.000 2.642 81 K HA 0.421 4.737 4.320 -0.007 0.000 0.290 81 K C -1.470 174.788 176.600 -0.569 0.000 1.006 81 K CA -0.839 54.904 56.287 -0.906 0.000 0.869 81 K CB 1.370 33.559 32.500 -0.518 0.000 1.499 81 K HN -0.114 nan 8.250 nan 0.000 0.403 82 T N 1.632 116.074 114.554 -0.187 0.000 2.829 82 T HA 0.555 4.900 4.350 -0.007 0.000 0.280 82 T C -0.537 174.021 174.700 -0.238 0.000 0.999 82 T CA -0.664 61.358 62.100 -0.130 0.000 0.983 82 T CB 0.556 69.416 68.868 -0.013 0.000 0.968 82 T HN 0.417 nan 8.240 nan 0.000 0.446 83 I N 3.190 123.555 120.570 -0.340 0.000 2.418 83 I HA 0.471 4.637 4.170 -0.007 0.000 0.287 83 I C 0.100 175.902 176.117 -0.524 0.000 1.008 83 I CA -0.560 60.426 61.300 -0.522 0.000 1.104 83 I CB 1.739 39.245 38.000 -0.823 0.000 1.264 83 I HN 0.697 nan 8.210 nan 0.000 0.438 84 S N 2.981 118.464 115.700 -0.362 0.000 2.632 84 S HA 0.939 5.405 4.470 -0.007 0.000 0.289 84 S C 0.155 174.785 174.600 0.051 0.000 1.115 84 S CA 0.007 58.120 58.200 -0.144 0.000 0.889 84 S CB 2.443 65.611 63.200 -0.053 0.000 1.116 84 S HN 0.986 nan 8.310 nan 0.000 0.486 85 G N -0.163 108.732 108.800 0.158 0.000 3.302 85 G HA2 -0.017 3.938 3.960 -0.007 0.000 0.216 85 G HA3 -0.017 3.938 3.960 -0.007 0.000 0.216 85 G C -0.196 174.799 174.900 0.159 0.000 1.008 85 G CA -0.578 44.647 45.100 0.209 0.000 0.852 85 G HN 0.780 nan 8.290 nan 0.000 0.485 86 H N 1.178 120.393 119.070 0.242 0.000 2.897 86 H HA 0.280 4.831 4.556 -0.008 0.000 0.347 86 H C 1.155 176.534 175.328 0.083 0.000 1.068 86 H CA 0.706 56.844 56.048 0.150 0.000 1.426 86 H CB 1.523 31.375 29.762 0.151 0.000 1.410 86 H HN 0.185 nan 8.280 nan 0.000 0.597 87 K N 2.181 122.709 120.400 0.213 0.000 2.418 87 K HA 0.232 4.547 4.320 -0.007 0.000 0.195 87 K C 0.265 176.913 176.600 0.081 0.000 1.035 87 K CA 0.411 56.767 56.287 0.116 0.000 1.003 87 K CB 0.600 33.153 32.500 0.089 0.000 0.793 87 K HN 0.321 nan 8.250 nan 0.000 0.494 88 L N -1.982 119.285 121.223 0.074 0.000 2.389 88 L HA 0.441 4.777 4.340 -0.007 0.000 0.249 88 L C 0.278 177.131 176.870 -0.029 0.000 1.083 88 L CA -1.583 53.260 54.840 0.004 0.000 0.876 88 L CB 1.310 43.353 42.059 -0.026 0.000 1.489 88 L HN 0.015 nan 8.230 nan 0.000 0.412 89 G N 0.497 109.252 108.800 -0.075 0.000 2.568 89 G HA2 0.299 4.255 3.960 -0.007 0.000 0.231 89 G HA3 0.299 4.255 3.960 -0.007 0.000 0.231 89 G C -0.597 174.223 174.900 -0.134 0.000 1.261 89 G CA -0.120 44.926 45.100 -0.090 0.000 0.855 89 G HN 0.360 nan 8.290 nan 0.000 0.576 90 I N 0.720 121.224 120.570 -0.112 0.000 2.362 90 I HA 0.149 4.314 4.170 -0.007 0.000 0.289 90 I C 0.821 176.877 176.117 -0.103 0.000 0.994 90 I CA -0.494 60.725 61.300 -0.135 0.000 1.158 90 I CB 2.111 40.068 38.000 -0.072 0.000 1.315 90 I HN 0.448 nan 8.210 nan 0.000 0.451 91 S N 2.695 118.330 115.700 -0.108 0.000 2.501 91 S HA 0.088 4.553 4.470 -0.007 0.000 0.220 91 S C 0.127 174.658 174.600 -0.116 0.000 0.997 91 S CA 0.304 58.414 58.200 -0.150 0.000 0.919 91 S CB -0.117 62.917 63.200 -0.277 0.000 0.778 91 S HN 0.716 nan 8.310 nan 0.000 0.523 92 D N -0.831 119.544 120.400 -0.043 0.000 2.648 92 D HA 0.521 5.157 4.640 -0.007 0.000 0.244 92 D C -1.743 174.581 176.300 0.040 0.000 1.244 92 D CA -0.291 53.736 54.000 0.045 0.000 0.772 92 D CB 2.142 43.011 40.800 0.114 0.000 1.379 92 D HN -0.078 nan 8.370 nan 0.000 0.428 93 V N 0.347 120.284 119.914 0.038 0.000 3.087 93 V HA 0.957 5.072 4.120 -0.007 0.000 0.306 93 V C -1.627 174.503 176.094 0.060 0.000 1.187 93 V CA -0.104 62.212 62.300 0.027 0.000 0.999 93 V CB 1.823 33.611 31.823 -0.058 0.000 1.049 93 V HN 0.880 nan 8.190 nan 0.000 0.431 94 A N 4.038 126.919 122.820 0.101 0.000 2.520 94 A HA 0.795 5.110 4.320 -0.007 0.000 0.298 94 A C -1.856 175.900 177.584 0.287 0.000 1.051 94 A CA -0.580 51.604 52.037 0.245 0.000 0.690 94 A CB 1.141 20.372 19.000 0.385 0.000 1.281 94 A HN 0.854 nan 8.150 nan 0.000 0.402 95 W N 1.867 123.332 121.300 0.275 0.000 2.316 95 W HA 0.481 5.147 4.660 0.010 0.000 0.321 95 W C 1.156 177.590 176.519 -0.142 0.000 1.203 95 W CA 0.488 57.901 57.345 0.115 0.000 1.214 95 W CB 1.343 30.850 29.460 0.079 0.000 1.169 95 W HN 0.845 nan 8.180 nan 0.000 0.561 96 S N 0.620 116.040 115.700 -0.466 0.000 2.576 96 S HA 0.029 4.495 4.470 -0.007 0.000 0.272 96 S C 0.979 175.463 174.600 -0.194 0.000 1.352 96 S CA -0.289 57.383 58.200 -0.880 0.000 1.021 96 S CB 1.153 63.843 63.200 -0.849 0.000 0.887 96 S HN 0.474 nan 8.310 nan 0.000 0.542 97 S N 1.091 116.702 115.700 -0.150 0.000 2.419 97 S HA -0.102 4.363 4.470 -0.007 0.000 0.233 97 S C 1.238 175.818 174.600 -0.032 0.000 1.016 97 S CA 1.285 59.462 58.200 -0.037 0.000 0.974 97 S CB -0.567 62.621 63.200 -0.021 0.000 0.786 97 S HN 0.961 nan 8.310 nan 0.000 0.492 98 D N 0.188 120.563 120.400 -0.042 0.000 2.325 98 D HA 0.169 4.804 4.640 -0.007 0.000 0.225 98 D C 0.399 176.710 176.300 0.019 0.000 1.096 98 D CA 0.284 54.277 54.000 -0.012 0.000 0.844 98 D CB -0.444 40.352 40.800 -0.008 0.000 0.925 98 D HN 0.073 nan 8.370 nan 0.000 0.513 99 S N -0.799 114.926 115.700 0.042 0.000 3.146 99 S HA -0.236 4.229 4.470 -0.007 0.000 0.285 99 S C 1.053 175.822 174.600 0.281 0.000 1.293 99 S CA 0.975 59.241 58.200 0.110 0.000 1.137 99 S CB -1.623 61.546 63.200 -0.051 0.000 1.357 99 S HN 0.490 nan 8.310 nan 0.000 0.678 100 N N 0.370 119.176 118.700 0.176 0.000 2.336 100 N HA 0.230 4.965 4.740 -0.007 0.000 0.177 100 N C 0.586 176.181 175.510 0.141 0.000 1.018 100 N CA 0.811 53.947 53.050 0.144 0.000 0.878 100 N CB 0.060 38.590 38.487 0.071 0.000 0.997 100 N HN 0.510 nan 8.380 nan 0.000 0.433 101 L N 0.587 121.864 121.223 0.090 0.000 2.319 101 L HA 0.558 4.893 4.340 -0.007 0.000 0.267 101 L C -0.387 176.528 176.870 0.075 0.000 1.011 101 L CA -0.692 54.198 54.840 0.082 0.000 0.818 101 L CB 2.056 44.174 42.059 0.099 0.000 1.316 101 L HN -0.212 nan 8.230 nan 0.000 0.432 102 L N 1.491 122.809 121.223 0.159 0.000 2.354 102 L HA 0.667 5.003 4.340 -0.007 0.000 0.269 102 L C -0.853 176.279 176.870 0.437 0.000 1.005 102 L CA -0.842 54.091 54.840 0.154 0.000 0.819 102 L CB 2.611 44.602 42.059 -0.114 0.000 1.311 102 L HN 0.312 nan 8.230 nan 0.000 0.423 103 V N 1.987 122.152 119.914 0.417 0.000 2.628 103 V HA 0.727 4.842 4.120 -0.007 0.000 0.306 103 V C -0.413 175.799 176.094 0.197 0.000 1.045 103 V CA -0.160 62.245 62.300 0.175 0.000 0.905 103 V CB 2.239 33.946 31.823 -0.194 0.000 0.997 103 V HN 0.882 nan 8.190 nan 0.000 0.436 104 S N 5.120 120.972 115.700 0.252 0.000 2.526 104 S HA 0.907 5.373 4.470 -0.007 0.000 0.293 104 S C -0.509 174.199 174.600 0.179 0.000 1.092 104 S CA -0.341 58.022 58.200 0.272 0.000 0.980 104 S CB 1.810 65.313 63.200 0.505 0.000 1.048 104 S HN 1.536 nan 8.310 nan 0.000 0.483 105 A N 1.540 124.394 122.820 0.055 0.000 2.304 105 A HA 0.842 5.158 4.320 -0.007 0.000 0.323 105 A C 0.010 177.515 177.584 -0.131 0.000 1.195 105 A CA -0.666 51.367 52.037 -0.007 0.000 0.826 105 A CB 1.120 20.144 19.000 0.040 0.000 1.184 105 A HN 0.989 nan 8.150 nan 0.000 0.496 106 S N 0.601 116.180 115.700 -0.203 0.000 2.599 106 S HA 0.434 4.900 4.470 -0.007 0.000 0.287 106 S C -0.048 174.488 174.600 -0.105 0.000 1.105 106 S CA -0.566 57.440 58.200 -0.322 0.000 0.899 106 S CB 1.308 63.983 63.200 -0.874 0.000 1.100 106 S HN 0.594 nan 8.310 nan 0.000 0.482 107 D N 1.563 121.888 120.400 -0.125 0.000 2.309 107 D HA -0.063 4.572 4.640 -0.007 0.000 0.212 107 D C 1.105 177.470 176.300 0.109 0.000 0.968 107 D CA 1.083 55.038 54.000 -0.074 0.000 0.882 107 D CB -0.196 40.391 40.800 -0.356 0.000 0.918 107 D HN 0.774 nan 8.370 nan 0.000 0.503 108 D N 0.240 120.667 120.400 0.045 0.000 2.378 108 D HA -0.103 4.532 4.640 -0.007 0.000 0.227 108 D C 0.434 176.803 176.300 0.115 0.000 1.012 108 D CA 0.228 54.286 54.000 0.097 0.000 0.905 108 D CB -0.124 40.747 40.800 0.119 0.000 0.895 108 D HN 0.079 nan 8.370 nan 0.000 0.532 109 K N -1.830 118.647 120.400 0.127 0.000 3.533 109 K HA -0.136 4.179 4.320 -0.007 0.000 0.289 109 K C -0.050 176.639 176.600 0.147 0.000 1.317 109 K CA 1.206 57.577 56.287 0.140 0.000 0.967 109 K CB -2.356 30.216 32.500 0.120 0.000 1.323 109 K HN 0.557 nan 8.250 nan 0.000 0.477 110 T N -1.384 113.235 114.554 0.108 0.000 2.930 110 T HA 0.757 5.102 4.350 -0.007 0.000 0.290 110 T C -0.187 174.542 174.700 0.049 0.000 1.052 110 T CA -1.126 61.013 62.100 0.065 0.000 1.017 110 T CB 1.981 70.887 68.868 0.063 0.000 1.137 110 T HN 0.061 nan 8.240 nan 0.000 0.511 111 L N 0.855 122.007 121.223 -0.117 0.000 2.334 111 L HA 0.674 5.009 4.340 -0.007 0.000 0.272 111 L C 0.245 177.005 176.870 -0.185 0.000 1.020 111 L CA -0.732 54.038 54.840 -0.118 0.000 0.812 111 L CB 1.501 43.359 42.059 -0.335 0.000 1.264 111 L HN 0.657 nan 8.230 nan 0.000 0.439 112 K N 2.153 122.454 120.400 -0.165 0.000 2.316 112 K HA 0.677 4.993 4.320 -0.007 0.000 0.251 112 K C -1.274 174.943 176.600 -0.638 0.000 0.934 112 K CA -0.527 55.414 56.287 -0.575 0.000 0.802 112 K CB 2.331 34.210 32.500 -1.036 0.000 1.171 112 K HN 0.404 nan 8.250 nan 0.000 0.426 113 I N 1.955 122.141 120.570 -0.641 0.000 2.412 113 I HA 0.389 4.555 4.170 -0.007 0.000 0.296 113 I C -1.049 174.805 176.117 -0.438 0.000 0.987 113 I CA -0.680 60.410 61.300 -0.351 0.000 1.180 113 I CB 0.971 38.885 38.000 -0.143 0.000 1.340 113 I HN 0.438 nan 8.210 nan 0.000 0.455 114 W N 4.190 125.484 121.300 -0.010 0.000 2.819 114 W HA 0.318 4.971 4.660 -0.012 0.000 0.337 114 W C -0.302 176.194 176.519 -0.038 0.000 1.077 114 W CA -0.619 56.692 57.345 -0.055 0.000 1.226 114 W CB 1.074 30.471 29.460 -0.104 0.000 1.419 114 W HN 0.334 nan 8.180 nan 0.000 0.502 115 D N 1.914 122.432 120.400 0.198 0.000 2.316 115 D HA 0.096 4.731 4.640 -0.007 0.000 0.245 115 D C 0.769 177.111 176.300 0.069 0.000 1.171 115 D CA 0.078 54.142 54.000 0.107 0.000 0.856 115 D CB 1.932 42.771 40.800 0.065 0.000 1.090 115 D HN 0.249 nan 8.370 nan 0.000 0.476 116 V N 3.635 123.563 119.914 0.023 0.000 2.515 116 V HA -0.177 3.938 4.120 -0.007 0.000 0.250 116 V C 2.506 178.524 176.094 -0.126 0.000 1.058 116 V CA 1.399 63.650 62.300 -0.081 0.000 1.064 116 V CB -0.346 31.444 31.823 -0.055 0.000 0.675 116 V HN 0.578 nan 8.190 nan 0.000 0.461 117 S N 0.919 116.578 115.700 -0.069 0.000 2.356 117 S HA -0.178 4.288 4.470 -0.007 0.000 0.223 117 S C 2.169 176.720 174.600 -0.082 0.000 1.032 117 S CA 2.170 60.321 58.200 -0.083 0.000 1.005 117 S CB -0.250 62.934 63.200 -0.027 0.000 0.867 117 S HN 0.789 nan 8.310 nan 0.000 0.449 118 S N -0.753 114.921 115.700 -0.043 0.000 2.503 118 S HA 0.375 4.841 4.470 -0.007 0.000 0.217 118 S C 1.627 176.203 174.600 -0.040 0.000 0.999 118 S CA 0.840 59.019 58.200 -0.035 0.000 0.914 118 S CB -0.112 63.085 63.200 -0.005 0.000 0.782 118 S HN 1.210 nan 8.310 nan 0.000 0.520 119 G N 1.500 110.272 108.800 -0.046 0.000 2.162 119 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.260 119 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.260 119 G C -0.065 174.899 174.900 0.106 0.000 0.976 119 G CA 0.343 45.415 45.100 -0.047 0.000 0.655 119 G HN 0.499 nan 8.290 nan 0.000 0.533 120 K N 0.021 120.507 120.400 0.143 0.000 2.144 120 K HA 0.470 4.785 4.320 -0.007 0.000 0.270 120 K C 0.558 177.306 176.600 0.248 0.000 1.005 120 K CA -0.772 55.620 56.287 0.176 0.000 0.932 120 K CB 1.408 33.948 32.500 0.066 0.000 1.021 120 K HN 0.345 nan 8.250 nan 0.000 0.462 121 C N 5.147 124.512 119.300 0.109 0.000 2.619 121 C HA 0.144 4.600 4.460 -0.007 0.000 0.389 121 C C 2.011 176.855 174.990 -0.243 0.000 1.314 121 C CA -0.517 58.278 59.018 -0.372 0.000 1.678 121 C CB -1.794 25.558 27.740 -0.647 0.000 2.398 121 C HN 0.767 nan 8.230 nan 0.000 0.582 122 L N 3.960 125.041 121.223 -0.237 0.000 2.068 122 L HA 0.142 4.477 4.340 -0.007 0.000 0.204 122 L C 1.207 177.970 176.870 -0.179 0.000 1.076 122 L CA 1.264 56.017 54.840 -0.145 0.000 0.753 122 L CB -0.454 41.559 42.059 -0.077 0.000 0.910 122 L HN 0.597 nan 8.230 nan 0.000 0.439 123 K N -0.353 119.884 120.400 -0.272 0.000 2.527 123 K HA 0.403 4.719 4.320 -0.007 0.000 0.260 123 K C -1.163 175.234 176.600 -0.339 0.000 0.937 123 K CA -0.308 55.836 56.287 -0.239 0.000 0.826 123 K CB 2.466 34.858 32.500 -0.180 0.000 1.359 123 K HN -0.262 nan 8.250 nan 0.000 0.434 124 T N 2.496 116.892 114.554 -0.264 0.000 2.791 124 T HA 0.432 4.777 4.350 -0.007 0.000 0.288 124 T C 0.033 174.590 174.700 -0.238 0.000 0.999 124 T CA -0.621 61.316 62.100 -0.272 0.000 0.952 124 T CB 0.455 69.199 68.868 -0.206 0.000 0.938 124 T HN 0.231 nan 8.240 nan 0.000 0.444 125 L N 4.418 125.420 121.223 -0.368 0.000 2.312 125 L HA 0.414 4.749 4.340 -0.007 0.000 0.287 125 L C 0.472 177.095 176.870 -0.411 0.000 1.091 125 L CA -0.363 54.127 54.840 -0.582 0.000 0.846 125 L CB -0.003 41.254 42.059 -1.338 0.000 1.219 125 L HN 0.383 nan 8.230 nan 0.000 0.439 126 K N 2.031 122.405 120.400 -0.044 0.000 2.164 126 K HA 0.720 5.035 4.320 -0.007 0.000 0.258 126 K C 0.615 177.419 176.600 0.340 0.000 0.951 126 K CA -0.215 56.140 56.287 0.114 0.000 0.844 126 K CB 2.265 34.808 32.500 0.072 0.000 1.099 126 K HN 0.693 nan 8.250 nan 0.000 0.435 127 G N 0.835 109.816 108.800 0.301 0.000 3.685 127 G HA2 -0.127 3.829 3.960 -0.007 0.000 0.215 127 G HA3 -0.127 3.829 3.960 -0.007 0.000 0.215 127 G C -0.371 174.605 174.900 0.126 0.000 0.987 127 G CA -0.557 44.659 45.100 0.193 0.000 0.884 127 G HN 0.563 nan 8.290 nan 0.000 0.406 128 H N 1.986 121.224 119.070 0.281 0.000 3.064 128 H HA 0.283 4.834 4.556 -0.008 0.000 0.329 128 H C 1.526 176.917 175.328 0.105 0.000 1.020 128 H CA 1.239 57.397 56.048 0.183 0.000 1.402 128 H CB 1.470 31.363 29.762 0.218 0.000 1.379 128 H HN 0.393 nan 8.280 nan 0.000 0.594 129 S N 2.053 117.880 115.700 0.212 0.000 2.572 129 S HA 0.093 4.559 4.470 -0.007 0.000 0.228 129 S C 0.569 175.186 174.600 0.028 0.000 0.963 129 S CA -0.490 57.767 58.200 0.096 0.000 0.939 129 S CB 0.239 63.475 63.200 0.060 0.000 0.804 129 S HN 0.611 nan 8.310 nan 0.000 0.480 130 N N -0.026 118.692 118.700 0.031 0.000 3.179 130 N HA 0.282 5.017 4.740 -0.007 0.000 0.250 130 N C -1.675 173.783 175.510 -0.086 0.000 1.507 130 N CA -0.976 51.980 53.050 -0.156 0.000 0.883 130 N CB 0.262 38.658 38.487 -0.151 0.000 1.435 130 N HN 0.202 nan 8.380 nan 0.000 0.532 131 Y N 0.052 120.318 120.300 -0.057 0.000 2.904 131 Y HA 0.054 4.599 4.550 -0.008 0.000 0.336 131 Y C 0.711 176.627 175.900 0.025 0.000 1.263 131 Y CA -0.518 57.513 58.100 -0.114 0.000 1.547 131 Y CB 0.173 38.366 38.460 -0.445 0.000 1.272 131 Y HN -0.018 nan 8.280 nan 0.000 0.596 132 V N 5.263 125.276 119.914 0.164 0.000 2.432 132 V HA -0.039 4.077 4.120 -0.007 0.000 0.271 132 V C 0.193 176.433 176.094 0.243 0.000 1.046 132 V CA -0.170 62.189 62.300 0.098 0.000 0.945 132 V CB 0.610 32.470 31.823 0.062 0.000 0.992 132 V HN 0.805 nan 8.190 nan 0.000 0.471 133 F N 4.295 124.326 119.950 0.135 0.000 2.622 133 F HA 0.295 4.818 4.527 -0.006 0.000 0.288 133 F C 0.924 176.819 175.800 0.158 0.000 1.120 133 F CA -0.428 57.691 58.000 0.199 0.000 1.423 133 F CB 0.567 39.751 39.000 0.307 0.000 1.127 133 F HN 0.608 nan 8.300 nan 0.000 0.588 134 C N -0.342 119.073 119.300 0.191 0.000 2.985 134 C HA 0.772 5.227 4.460 -0.007 0.000 0.314 134 C C -0.509 174.581 174.990 0.167 0.000 1.215 134 C CA -1.433 57.670 59.018 0.141 0.000 1.414 134 C CB 0.732 28.577 27.740 0.174 0.000 1.842 134 C HN 0.500 nan 8.230 nan 0.000 0.477 135 C N 1.460 120.871 119.300 0.185 0.000 3.288 135 C HA 0.930 5.385 4.460 -0.007 0.000 0.318 135 C C -1.361 173.775 174.990 0.243 0.000 1.356 135 C CA -0.333 58.793 59.018 0.181 0.000 1.359 135 C CB 1.504 29.309 27.740 0.108 0.000 1.688 135 C HN 1.092 nan 8.230 nan 0.000 0.467 136 N N -0.369 118.485 118.700 0.256 0.000 2.504 136 N HA 0.543 5.279 4.740 -0.007 0.000 0.268 136 N C -1.760 173.975 175.510 0.376 0.000 1.184 136 N CA -0.306 52.975 53.050 0.385 0.000 0.875 136 N CB 1.664 40.449 38.487 0.496 0.000 1.630 136 N HN 0.729 nan 8.380 nan 0.000 0.486 137 F N 1.292 121.440 119.950 0.329 0.000 2.382 137 F HA 0.247 4.780 4.527 0.010 0.000 0.331 137 F C 1.508 177.395 175.800 0.145 0.000 1.121 137 F CA -0.459 57.678 58.000 0.229 0.000 1.183 137 F CB 0.637 39.732 39.000 0.160 0.000 1.207 137 F HN 0.434 nan 8.300 nan 0.000 0.555 138 N N 2.305 120.933 118.700 -0.120 0.000 2.381 138 N HA 0.169 4.904 4.740 -0.007 0.000 0.254 138 N C -2.396 173.031 175.510 -0.138 0.000 1.264 138 N CA -1.794 50.864 53.050 -0.652 0.000 0.942 138 N CB -0.196 37.444 38.487 -1.412 0.000 1.190 138 N HN 0.143 nan 8.380 nan 0.000 0.495 139 P HA -0.148 nan 4.420 nan 0.000 0.216 139 P C 1.341 178.620 177.300 -0.036 0.000 1.153 139 P CA 1.607 64.688 63.100 -0.032 0.000 0.848 139 P CB 0.131 31.806 31.700 -0.040 0.000 0.787 140 Q N -0.457 119.300 119.800 -0.072 0.000 2.291 140 Q HA -0.111 4.225 4.340 -0.007 0.000 0.206 140 Q C 0.231 176.225 176.000 -0.009 0.000 0.976 140 Q CA 1.167 56.944 55.803 -0.043 0.000 0.875 140 Q CB -0.364 28.339 28.738 -0.059 0.000 0.927 140 Q HN -0.018 nan 8.270 nan 0.000 0.450 141 S N 0.653 116.366 115.700 0.023 0.000 3.561 141 S HA -0.175 4.290 4.470 -0.007 0.000 0.318 141 S C 0.463 175.178 174.600 0.192 0.000 1.181 141 S CA 0.809 59.104 58.200 0.157 0.000 0.916 141 S CB -1.780 61.411 63.200 -0.016 0.000 0.966 141 S HN 0.790 nan 8.310 nan 0.000 0.550 142 N N 0.710 119.465 118.700 0.093 0.000 2.373 142 N HA 0.120 4.856 4.740 -0.007 0.000 0.181 142 N C 0.270 175.841 175.510 0.101 0.000 1.082 142 N CA 0.208 53.314 53.050 0.093 0.000 0.885 142 N CB 0.068 38.579 38.487 0.041 0.000 0.977 142 N HN 0.560 nan 8.380 nan 0.000 0.462 143 L N 0.499 121.763 121.223 0.070 0.000 2.323 143 L HA 0.590 4.925 4.340 -0.007 0.000 0.265 143 L C -0.566 176.363 176.870 0.098 0.000 1.012 143 L CA -1.015 53.872 54.840 0.079 0.000 0.820 143 L CB 2.284 44.363 42.059 0.034 0.000 1.334 143 L HN -0.167 nan 8.230 nan 0.000 0.427 144 I N 1.412 122.072 120.570 0.151 0.000 2.465 144 I HA 0.418 4.584 4.170 -0.007 0.000 0.291 144 I C -0.693 175.672 176.117 0.413 0.000 1.014 144 I CA -0.715 60.657 61.300 0.120 0.000 1.093 144 I CB 2.450 40.343 38.000 -0.177 0.000 1.267 144 I HN 0.196 nan 8.210 nan 0.000 0.431 145 V N 6.118 126.298 119.914 0.443 0.000 2.483 145 V HA 0.726 4.842 4.120 -0.007 0.000 0.295 145 V C -0.227 176.036 176.094 0.282 0.000 1.035 145 V CA 0.005 62.489 62.300 0.308 0.000 0.896 145 V CB 1.914 33.725 31.823 -0.020 0.000 0.986 145 V HN 0.863 nan 8.190 nan 0.000 0.447 146 S N 4.356 120.268 115.700 0.352 0.000 2.570 146 S HA 0.919 5.384 4.470 -0.007 0.000 0.286 146 S C -0.337 174.450 174.600 0.311 0.000 1.099 146 S CA -0.253 58.171 58.200 0.372 0.000 0.913 146 S CB 1.882 65.425 63.200 0.573 0.000 1.085 146 S HN 1.337 nan 8.310 nan 0.000 0.480 147 G N 0.012 108.940 108.800 0.213 0.000 2.495 147 G HA2 0.642 4.598 3.960 -0.007 0.000 0.318 147 G HA3 0.642 4.598 3.960 -0.007 0.000 0.318 147 G C -0.997 173.936 174.900 0.055 0.000 1.257 147 G CA -0.659 44.527 45.100 0.144 0.000 0.962 147 G HN 0.957 nan 8.290 nan 0.000 0.483 148 S N 0.783 116.461 115.700 -0.037 0.000 2.632 148 S HA 0.516 4.982 4.470 -0.007 0.000 0.289 148 S C 0.590 175.258 174.600 0.112 0.000 1.115 148 S CA -0.699 57.459 58.200 -0.070 0.000 0.889 148 S CB 1.045 63.895 63.200 -0.584 0.000 1.116 148 S HN 0.407 nan 8.310 nan 0.000 0.486 149 F N 1.347 121.269 119.950 -0.046 0.000 2.373 149 F HA -0.103 4.419 4.527 -0.008 0.000 0.300 149 F C 2.102 177.859 175.800 -0.072 0.000 1.080 149 F CA 1.349 59.307 58.000 -0.069 0.000 1.417 149 F CB 0.057 39.007 39.000 -0.083 0.000 1.070 149 F HN 0.754 nan 8.300 nan 0.000 0.546 150 D N 0.057 120.525 120.400 0.114 0.000 2.378 150 D HA -0.166 4.470 4.640 -0.007 0.000 0.227 150 D C 0.537 176.879 176.300 0.071 0.000 1.012 150 D CA 0.838 54.889 54.000 0.086 0.000 0.905 150 D CB -0.600 40.282 40.800 0.137 0.000 0.895 150 D HN 0.510 nan 8.370 nan 0.000 0.532 151 E N -1.619 118.612 120.200 0.051 0.000 4.028 151 E HA -0.187 4.158 4.350 -0.007 0.000 0.343 151 E C -0.345 176.307 176.600 0.085 0.000 0.700 151 E CA 0.914 57.347 56.400 0.055 0.000 1.288 151 E CB -2.075 27.649 29.700 0.040 0.000 1.677 151 E HN 0.523 nan 8.360 nan 0.000 0.424 152 S N -0.086 115.674 115.700 0.099 0.000 2.608 152 S HA 0.660 5.125 4.470 -0.007 0.000 0.291 152 S C 0.048 174.713 174.600 0.109 0.000 1.146 152 S CA -0.781 57.459 58.200 0.068 0.000 1.043 152 S CB 2.586 65.826 63.200 0.066 0.000 1.037 152 S HN 0.071 nan 8.310 nan 0.000 0.520 153 V N 2.602 122.481 119.914 -0.058 0.000 2.394 153 V HA 0.520 4.636 4.120 -0.007 0.000 0.282 153 V C 0.218 176.229 176.094 -0.138 0.000 1.031 153 V CA -0.621 61.629 62.300 -0.084 0.000 0.881 153 V CB 1.083 32.704 31.823 -0.336 0.000 0.982 153 V HN 0.878 nan 8.190 nan 0.000 0.451 154 R N 4.199 124.681 120.500 -0.030 0.000 2.711 154 R HA 0.732 5.067 4.340 -0.007 0.000 0.284 154 R C -1.176 174.966 176.300 -0.263 0.000 0.968 154 R CA -0.746 55.170 56.100 -0.307 0.000 0.924 154 R CB 2.350 32.270 30.300 -0.634 0.000 1.162 154 R HN 0.579 nan 8.270 nan 0.000 0.465 155 I N 1.522 121.839 120.570 -0.421 0.000 2.433 155 I HA 0.376 4.542 4.170 -0.007 0.000 0.292 155 I C -1.066 174.883 176.117 -0.281 0.000 1.001 155 I CA -0.581 60.625 61.300 -0.155 0.000 1.119 155 I CB 1.322 39.293 38.000 -0.048 0.000 1.289 155 I HN 0.380 nan 8.210 nan 0.000 0.438 156 W N 4.220 125.534 121.300 0.023 0.000 2.736 156 W HA 0.338 4.992 4.660 -0.010 0.000 0.335 156 W C -0.161 176.357 176.519 -0.002 0.000 1.059 156 W CA -0.573 56.765 57.345 -0.012 0.000 1.226 156 W CB 0.988 30.425 29.460 -0.038 0.000 1.416 156 W HN 0.329 nan 8.180 nan 0.000 0.505 157 D N 1.831 122.360 120.400 0.216 0.000 2.325 157 D HA 0.069 4.705 4.640 -0.007 0.000 0.251 157 D C 0.855 177.237 176.300 0.137 0.000 1.196 157 D CA 0.162 54.245 54.000 0.138 0.000 0.866 157 D CB 1.908 42.762 40.800 0.090 0.000 1.101 157 D HN 0.225 nan 8.370 nan 0.000 0.476 158 V N 5.286 125.271 119.914 0.118 0.000 2.358 158 V HA -0.194 3.921 4.120 -0.007 0.000 0.246 158 V C 2.543 178.689 176.094 0.085 0.000 1.047 158 V CA 1.511 63.876 62.300 0.109 0.000 1.035 158 V CB -0.390 31.554 31.823 0.201 0.000 0.658 158 V HN 0.609 nan 8.190 nan 0.000 0.452 159 K N 0.211 120.658 120.400 0.078 0.000 2.062 159 K HA -0.162 4.154 4.320 -0.007 0.000 0.205 159 K C 2.130 178.754 176.600 0.040 0.000 1.051 159 K CA 1.951 58.271 56.287 0.055 0.000 0.941 159 K CB -0.087 32.442 32.500 0.049 0.000 0.719 159 K HN 0.669 nan 8.250 nan 0.000 0.440 160 T N -4.411 110.171 114.554 0.047 0.000 3.023 160 T HA 0.216 4.562 4.350 -0.007 0.000 0.249 160 T C 1.385 176.113 174.700 0.047 0.000 1.050 160 T CA 0.669 62.793 62.100 0.040 0.000 1.088 160 T CB 0.536 69.429 68.868 0.040 0.000 0.946 160 T HN 0.357 nan 8.240 nan 0.000 0.480 161 G N 1.635 110.479 108.800 0.072 0.000 2.176 161 G HA2 -0.240 3.715 3.960 -0.007 0.000 0.253 161 G HA3 -0.240 3.715 3.960 -0.007 0.000 0.253 161 G C 0.019 175.049 174.900 0.216 0.000 0.979 161 G CA 0.103 45.261 45.100 0.096 0.000 0.641 161 G HN 0.670 nan 8.290 nan 0.000 0.530 162 K N 0.073 120.573 120.400 0.166 0.000 2.326 162 K HA 0.375 4.691 4.320 -0.007 0.000 0.275 162 K C 0.722 177.399 176.600 0.129 0.000 1.018 162 K CA -0.104 56.267 56.287 0.140 0.000 0.962 162 K CB 1.077 33.606 32.500 0.048 0.000 0.953 162 K HN 0.259 nan 8.250 nan 0.000 0.475 163 C N 5.937 125.190 119.300 -0.078 0.000 2.610 163 C HA 0.111 4.566 4.460 -0.007 0.000 0.382 163 C C 1.807 176.600 174.990 -0.329 0.000 1.287 163 C CA -0.514 58.161 59.018 -0.573 0.000 1.640 163 C CB -1.813 25.370 27.740 -0.928 0.000 2.335 163 C HN 0.813 nan 8.230 nan 0.000 0.577 164 L N 3.691 124.761 121.223 -0.256 0.000 2.056 164 L HA 0.062 4.398 4.340 -0.007 0.000 0.207 164 L C 1.241 177.998 176.870 -0.189 0.000 1.078 164 L CA 1.339 56.084 54.840 -0.157 0.000 0.749 164 L CB -0.372 41.640 42.059 -0.080 0.000 0.901 164 L HN 0.617 nan 8.230 nan 0.000 0.433 165 K N -0.995 119.244 120.400 -0.269 0.000 2.502 165 K HA 0.388 4.704 4.320 -0.007 0.000 0.257 165 K C -1.170 175.226 176.600 -0.340 0.000 0.938 165 K CA -0.420 55.720 56.287 -0.245 0.000 0.819 165 K CB 2.525 34.925 32.500 -0.167 0.000 1.333 165 K HN -0.280 nan 8.250 nan 0.000 0.434 166 T N 2.922 117.306 114.554 -0.284 0.000 2.809 166 T HA 0.384 4.730 4.350 -0.007 0.000 0.296 166 T C -0.496 174.057 174.700 -0.246 0.000 1.015 166 T CA -0.658 61.272 62.100 -0.282 0.000 0.954 166 T CB 0.202 68.927 68.868 -0.240 0.000 0.950 166 T HN 0.246 nan 8.240 nan 0.000 0.450 167 L N 5.690 126.717 121.223 -0.326 0.000 2.264 167 L HA 0.379 4.714 4.340 -0.007 0.000 0.289 167 L C -1.781 174.873 176.870 -0.359 0.000 1.044 167 L CA -2.322 52.253 54.840 -0.441 0.000 0.807 167 L CB 0.933 42.461 42.059 -0.885 0.000 1.192 167 L HN 0.325 nan 8.230 nan 0.000 0.425 168 P HA 0.053 nan 4.420 nan 0.000 0.235 168 P C 0.468 177.727 177.300 -0.067 0.000 1.765 168 P CA -0.018 63.026 63.100 -0.093 0.000 1.034 168 P CB 0.698 32.379 31.700 -0.033 0.000 1.984 169 A N 1.425 124.145 122.820 -0.166 0.000 1.935 169 A HA 0.017 4.333 4.320 -0.007 0.000 0.214 169 A C 0.550 178.015 177.584 -0.198 0.000 1.178 169 A CA 1.192 53.112 52.037 -0.195 0.000 0.640 169 A CB -0.515 18.220 19.000 -0.441 0.000 0.825 169 A HN 0.439 nan 8.150 nan 0.000 0.447 170 H N -2.954 116.174 119.070 0.097 0.000 2.942 170 H HA 0.458 5.009 4.556 -0.008 0.000 0.316 170 H C 0.056 175.402 175.328 0.030 0.000 1.323 170 H CA -0.052 56.039 56.048 0.072 0.000 1.144 170 H CB 1.498 31.288 29.762 0.047 0.000 1.866 170 H HN 0.115 nan 8.280 nan 0.000 0.545 171 S N -0.253 115.547 115.700 0.166 0.000 2.855 171 S HA 0.355 4.820 4.470 -0.007 0.000 0.249 171 S C -0.471 174.148 174.600 0.031 0.000 1.033 171 S CA -0.411 57.832 58.200 0.071 0.000 1.038 171 S CB 0.221 63.451 63.200 0.050 0.000 0.960 171 S HN 0.487 nan 8.310 nan 0.000 0.548 172 D N 0.900 121.314 120.400 0.024 0.000 2.653 172 D HA 0.396 5.032 4.640 -0.007 0.000 0.258 172 D C -3.252 172.989 176.300 -0.099 0.000 1.252 172 D CA -1.366 52.602 54.000 -0.054 0.000 0.777 172 D CB 1.854 42.637 40.800 -0.030 0.000 1.339 172 D HN -0.108 nan 8.370 nan 0.000 0.422 173 P HA 0.000 nan 4.420 nan 0.000 0.265 173 P C -0.261 176.905 177.300 -0.224 0.000 1.187 173 P CA -0.082 62.791 63.100 -0.378 0.000 0.766 173 P CB 0.488 31.558 31.700 -1.050 0.000 0.820 174 V N 3.126 122.936 119.914 -0.173 0.000 2.408 174 V HA 0.037 4.152 4.120 -0.007 0.000 0.267 174 V C 1.600 177.658 176.094 -0.059 0.000 1.047 174 V CA 0.628 62.847 62.300 -0.135 0.000 0.937 174 V CB 0.396 32.230 31.823 0.020 0.000 0.999 174 V HN 0.696 nan 8.190 nan 0.000 0.472 175 S N 3.776 119.387 115.700 -0.148 0.000 2.425 175 S HA 0.380 4.846 4.470 -0.007 0.000 0.225 175 S C 0.717 175.406 174.600 0.149 0.000 1.024 175 S CA 0.437 58.653 58.200 0.027 0.000 0.951 175 S CB 0.296 63.323 63.200 -0.289 0.000 0.796 175 S HN 1.103 nan 8.310 nan 0.000 0.498 176 A N 0.711 123.522 122.820 -0.015 0.000 2.587 176 A HA 0.739 5.054 4.320 -0.007 0.000 0.293 176 A C -0.988 176.585 177.584 -0.019 0.000 1.087 176 A CA -0.487 51.524 52.037 -0.042 0.000 0.692 176 A CB 1.719 20.549 19.000 -0.283 0.000 1.291 176 A HN 1.083 nan 8.150 nan 0.000 0.407 177 V N -0.631 119.306 119.914 0.038 0.000 2.808 177 V HA 0.896 5.012 4.120 -0.007 0.000 0.308 177 V C -1.006 175.175 176.094 0.144 0.000 1.099 177 V CA -0.544 61.789 62.300 0.054 0.000 0.920 177 V CB 1.474 33.330 31.823 0.055 0.000 1.014 177 V HN 1.439 nan 8.190 nan 0.000 0.425 178 H N 2.899 121.956 119.070 -0.021 0.000 3.029 178 H HA 0.691 5.240 4.556 -0.011 0.000 0.358 178 H C -1.880 173.550 175.328 0.169 0.000 1.129 178 H CA -0.989 55.136 56.048 0.128 0.000 1.230 178 H CB 1.737 31.578 29.762 0.133 0.000 1.827 178 H HN 0.672 nan 8.280 nan 0.000 0.530 179 F N 3.259 123.187 119.950 -0.037 0.000 2.371 179 F HA 0.199 4.725 4.527 -0.001 0.000 0.329 179 F C 1.259 176.874 175.800 -0.308 0.000 1.107 179 F CA -0.320 57.641 58.000 -0.064 0.000 1.137 179 F CB 0.677 39.657 39.000 -0.033 0.000 1.214 179 F HN 0.671 nan 8.300 nan 0.000 0.536 180 N N 2.117 120.646 118.700 -0.284 0.000 2.327 180 N HA 0.068 4.804 4.740 -0.007 0.000 0.257 180 N C 1.107 176.416 175.510 -0.334 0.000 1.281 180 N CA -0.433 52.120 53.050 -0.830 0.000 0.942 180 N CB 0.202 37.816 38.487 -1.455 0.000 1.199 180 N HN 0.601 nan 8.380 nan 0.000 0.532 181 R N -0.390 119.922 120.500 -0.313 0.000 2.105 181 R HA -0.177 4.159 4.340 -0.007 0.000 0.239 181 R C -0.012 176.222 176.300 -0.111 0.000 1.135 181 R CA 2.149 58.160 56.100 -0.148 0.000 0.967 181 R CB -0.531 29.693 30.300 -0.127 0.000 0.861 181 R HN 0.855 nan 8.270 nan 0.000 0.442 182 D N -2.459 117.862 120.400 -0.131 0.000 2.398 182 D HA 0.113 4.749 4.640 -0.007 0.000 0.210 182 D C 1.054 177.307 176.300 -0.079 0.000 1.094 182 D CA 0.696 54.642 54.000 -0.090 0.000 0.839 182 D CB 0.322 41.076 40.800 -0.078 0.000 0.963 182 D HN 0.348 nan 8.370 nan 0.000 0.506 183 G N 0.538 109.298 108.800 -0.066 0.000 2.199 183 G HA2 -0.380 3.576 3.960 -0.007 0.000 0.254 183 G HA3 -0.380 3.576 3.960 -0.007 0.000 0.254 183 G C 1.257 176.230 174.900 0.122 0.000 0.982 183 G CA 0.851 45.935 45.100 -0.026 0.000 0.632 183 G HN 0.706 nan 8.290 nan 0.000 0.529 184 S N -0.702 115.021 115.700 0.038 0.000 2.489 184 S HA 0.490 4.956 4.470 -0.007 0.000 0.228 184 S C 0.915 175.562 174.600 0.077 0.000 0.995 184 S CA 0.850 59.080 58.200 0.051 0.000 0.934 184 S CB 0.187 63.385 63.200 -0.003 0.000 0.771 184 S HN 0.647 nan 8.310 nan 0.000 0.522 185 L N 0.658 121.909 121.223 0.047 0.000 2.354 185 L HA 0.659 4.995 4.340 -0.007 0.000 0.264 185 L C -0.892 176.059 176.870 0.136 0.000 1.008 185 L CA -0.944 53.925 54.840 0.050 0.000 0.819 185 L CB 2.095 44.086 42.059 -0.114 0.000 1.339 185 L HN 0.110 nan 8.230 nan 0.000 0.420 186 I N 1.855 122.513 120.570 0.147 0.000 2.465 186 I HA 0.420 4.585 4.170 -0.007 0.000 0.291 186 I C -0.724 175.513 176.117 0.201 0.000 1.014 186 I CA -0.771 60.557 61.300 0.046 0.000 1.093 186 I CB 2.452 40.340 38.000 -0.186 0.000 1.267 186 I HN 0.195 nan 8.210 nan 0.000 0.431 187 V N 6.212 126.183 119.914 0.095 0.000 2.483 187 V HA 0.717 4.832 4.120 -0.007 0.000 0.295 187 V C -0.149 175.951 176.094 0.010 0.000 1.035 187 V CA 0.053 62.291 62.300 -0.103 0.000 0.896 187 V CB 1.853 33.287 31.823 -0.647 0.000 0.986 187 V HN 0.884 nan 8.190 nan 0.000 0.447 188 S N 4.355 120.132 115.700 0.127 0.000 2.632 188 S HA 0.914 5.379 4.470 -0.007 0.000 0.289 188 S C -0.581 174.081 174.600 0.104 0.000 1.115 188 S CA -0.235 58.064 58.200 0.166 0.000 0.889 188 S CB 2.029 65.468 63.200 0.398 0.000 1.116 188 S HN 1.399 nan 8.310 nan 0.000 0.486 189 S N 0.022 115.678 115.700 -0.072 0.000 2.595 189 S HA 0.889 5.355 4.470 -0.007 0.000 0.281 189 S C -0.724 173.582 174.600 -0.491 0.000 1.117 189 S CA -0.634 57.428 58.200 -0.231 0.000 0.873 189 S CB 1.498 64.559 63.200 -0.232 0.000 1.108 189 S HN 1.472 nan 8.310 nan 0.000 0.477 190 S N -0.424 114.961 115.700 -0.526 0.000 2.565 190 S HA 0.485 4.951 4.470 -0.007 0.000 0.269 190 S C -0.397 173.994 174.600 -0.349 0.000 1.153 190 S CA -0.683 57.186 58.200 -0.551 0.000 0.835 190 S CB 0.415 63.094 63.200 -0.868 0.000 1.122 190 S HN 0.683 nan 8.310 nan 0.000 0.462 191 Y N 1.510 121.649 120.300 -0.269 0.000 2.446 191 Y HA -0.169 4.377 4.550 -0.007 0.000 0.287 191 Y C 2.067 177.883 175.900 -0.139 0.000 1.159 191 Y CA 1.779 59.760 58.100 -0.199 0.000 1.297 191 Y CB -0.363 37.956 38.460 -0.236 0.000 0.974 191 Y HN 0.800 nan 8.280 nan 0.000 0.557 192 D N -1.358 119.045 120.400 0.004 0.000 2.371 192 D HA 0.018 4.653 4.640 -0.007 0.000 0.221 192 D C 1.846 178.155 176.300 0.015 0.000 0.986 192 D CA 1.033 55.047 54.000 0.023 0.000 0.899 192 D CB -0.379 40.459 40.800 0.062 0.000 0.902 192 D HN 0.325 nan 8.370 nan 0.000 0.530 193 G N -0.699 108.090 108.800 -0.017 0.000 2.163 193 G HA2 -0.193 3.762 3.960 -0.007 0.000 0.213 193 G HA3 -0.193 3.762 3.960 -0.007 0.000 0.213 193 G C -0.098 174.790 174.900 -0.020 0.000 0.991 193 G CA 0.128 45.219 45.100 -0.016 0.000 0.653 193 G HN 0.389 nan 8.290 nan 0.000 0.518 194 L N 0.072 121.290 121.223 -0.009 0.000 2.342 194 L HA 0.743 5.079 4.340 -0.007 0.000 0.271 194 L C 0.462 177.328 176.870 -0.007 0.000 1.008 194 L CA -1.106 53.739 54.840 0.008 0.000 0.818 194 L CB 2.174 44.292 42.059 0.097 0.000 1.296 194 L HN 0.308 nan 8.230 nan 0.000 0.427 195 C N 3.019 122.263 119.300 -0.093 0.000 2.345 195 C HA 0.698 5.153 4.460 -0.007 0.000 0.323 195 C C -0.200 174.715 174.990 -0.126 0.000 1.276 195 C CA -0.498 58.448 59.018 -0.120 0.000 1.543 195 C CB 0.870 28.438 27.740 -0.287 0.000 2.211 195 C HN 0.903 nan 8.230 nan 0.000 0.493 196 R N 4.059 124.532 120.500 -0.044 0.000 2.807 196 R HA 0.767 5.102 4.340 -0.007 0.000 0.276 196 R C -1.558 174.558 176.300 -0.305 0.000 0.979 196 R CA -0.687 55.262 56.100 -0.252 0.000 0.928 196 R CB 1.968 32.031 30.300 -0.396 0.000 1.191 196 R HN 0.656 nan 8.270 nan 0.000 0.471 197 I N 1.289 121.569 120.570 -0.483 0.000 2.418 197 I HA 0.338 4.503 4.170 -0.007 0.000 0.287 197 I C -1.143 174.710 176.117 -0.440 0.000 1.008 197 I CA -0.210 60.923 61.300 -0.278 0.000 1.104 197 I CB 1.218 39.209 38.000 -0.015 0.000 1.264 197 I HN 0.392 nan 8.210 nan 0.000 0.438 198 W N 4.583 125.876 121.300 -0.011 0.000 2.573 198 W HA 0.384 5.038 4.660 -0.010 0.000 0.326 198 W C 0.113 176.635 176.519 0.004 0.000 1.049 198 W CA -0.620 56.715 57.345 -0.017 0.000 1.220 198 W CB 0.924 30.354 29.460 -0.050 0.000 1.373 198 W HN 0.361 nan 8.180 nan 0.000 0.507 199 D N 1.922 122.456 120.400 0.223 0.000 2.371 199 D HA 0.011 4.646 4.640 -0.007 0.000 0.256 199 D C 0.940 177.342 176.300 0.170 0.000 1.193 199 D CA 0.540 54.633 54.000 0.155 0.000 0.881 199 D CB 1.447 42.313 40.800 0.110 0.000 1.143 199 D HN 0.380 nan 8.370 nan 0.000 0.473 200 T N 3.320 117.972 114.554 0.163 0.000 2.746 200 T HA -0.147 4.199 4.350 -0.007 0.000 0.267 200 T C 1.747 176.521 174.700 0.123 0.000 1.039 200 T CA 1.575 63.784 62.100 0.182 0.000 1.142 200 T CB 0.043 69.073 68.868 0.271 0.000 0.866 200 T HN 0.610 nan 8.240 nan 0.000 0.444 201 A N 1.478 124.356 122.820 0.096 0.000 1.872 201 A HA -0.042 4.273 4.320 -0.007 0.000 0.214 201 A C 2.532 180.147 177.584 0.053 0.000 1.187 201 A CA 1.976 54.051 52.037 0.064 0.000 0.614 201 A CB -0.620 18.410 19.000 0.050 0.000 0.826 201 A HN 0.586 nan 8.150 nan 0.000 0.442 202 S N -2.507 113.232 115.700 0.064 0.000 2.486 202 S HA 0.373 4.839 4.470 -0.007 0.000 0.220 202 S C 1.572 176.212 174.600 0.066 0.000 1.011 202 S CA 1.196 59.430 58.200 0.056 0.000 0.921 202 S CB -0.077 63.157 63.200 0.056 0.000 0.785 202 S HN 1.917 nan 8.310 nan 0.000 0.517 203 G N 0.946 109.804 108.800 0.096 0.000 2.184 203 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.264 203 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.264 203 G C -0.078 174.975 174.900 0.254 0.000 0.975 203 G CA 0.435 45.606 45.100 0.118 0.000 0.642 203 G HN 0.732 nan 8.290 nan 0.000 0.536 204 Q N 0.004 119.925 119.800 0.203 0.000 2.337 204 Q HA 0.364 4.700 4.340 -0.007 0.000 0.270 204 Q C 0.681 176.786 176.000 0.176 0.000 1.002 204 Q CA -0.183 55.727 55.803 0.178 0.000 0.888 204 Q CB 0.579 29.364 28.738 0.078 0.000 1.222 204 Q HN 0.497 nan 8.270 nan 0.000 0.400 205 C N 5.992 125.296 119.300 0.007 0.000 2.555 205 C HA 0.197 4.653 4.460 -0.007 0.000 0.385 205 C C 1.419 176.216 174.990 -0.322 0.000 1.296 205 C CA -0.403 58.289 59.018 -0.544 0.000 1.757 205 C CB -1.266 26.000 27.740 -0.790 0.000 2.445 205 C HN 0.981 nan 8.230 nan 0.000 0.571 206 L N 3.764 124.803 121.223 -0.307 0.000 2.357 206 L HA 0.292 4.628 4.340 -0.007 0.000 0.211 206 L C 1.055 177.845 176.870 -0.133 0.000 1.075 206 L CA 0.790 55.554 54.840 -0.127 0.000 0.830 206 L CB -0.286 41.774 42.059 0.002 0.000 0.996 206 L HN 0.623 nan 8.230 nan 0.000 0.467 207 K N -0.814 119.463 120.400 -0.204 0.000 2.546 207 K HA 0.405 4.721 4.320 -0.007 0.000 0.264 207 K C -1.340 175.104 176.600 -0.260 0.000 0.937 207 K CA -0.385 55.800 56.287 -0.170 0.000 0.833 207 K CB 2.744 35.212 32.500 -0.053 0.000 1.378 207 K HN -0.306 nan 8.250 nan 0.000 0.432 208 T N 2.795 117.218 114.554 -0.219 0.000 2.841 208 T HA 0.471 4.816 4.350 -0.007 0.000 0.285 208 T C -0.877 173.692 174.700 -0.219 0.000 0.991 208 T CA -0.626 61.342 62.100 -0.220 0.000 0.966 208 T CB 0.534 69.296 68.868 -0.177 0.000 0.962 208 T HN 0.243 nan 8.240 nan 0.000 0.438 209 L N 4.592 125.626 121.223 -0.315 0.000 2.322 209 L HA 0.760 5.096 4.340 -0.007 0.000 0.281 209 L C -0.571 176.048 176.870 -0.419 0.000 1.014 209 L CA -0.954 53.574 54.840 -0.520 0.000 0.815 209 L CB 1.734 43.191 42.059 -1.002 0.000 1.247 209 L HN 0.581 nan 8.230 nan 0.000 0.421 210 I N 1.275 121.712 120.570 -0.221 0.000 2.785 210 I HA 0.309 4.475 4.170 -0.007 0.000 0.293 210 I C -1.495 174.760 176.117 0.229 0.000 1.446 210 I CA -0.263 61.038 61.300 0.001 0.000 1.028 210 I CB 2.588 40.583 38.000 -0.007 0.000 1.349 210 I HN 0.553 nan 8.210 nan 0.000 0.438 211 D N 3.402 123.976 120.400 0.290 0.000 2.509 211 D HA 0.197 4.832 4.640 -0.007 0.000 0.275 211 D C 0.696 177.071 176.300 0.124 0.000 1.189 211 D CA 0.199 54.362 54.000 0.272 0.000 1.098 211 D CB 0.927 41.882 40.800 0.258 0.000 1.177 211 D HN 0.670 nan 8.370 nan 0.000 0.599 212 D N -0.436 120.010 120.400 0.077 0.000 2.412 212 D HA -0.196 4.440 4.640 -0.007 0.000 0.191 212 D C 0.246 176.567 176.300 0.036 0.000 1.019 212 D CA 1.598 55.621 54.000 0.039 0.000 0.866 212 D CB 0.011 40.820 40.800 0.016 0.000 0.966 212 D HN 0.256 nan 8.370 nan 0.000 0.459 213 D N -2.122 118.302 120.400 0.040 0.000 2.616 213 D HA 0.206 4.841 4.640 -0.007 0.000 0.260 213 D C -0.289 176.032 176.300 0.036 0.000 1.158 213 D CA -0.447 53.571 54.000 0.030 0.000 1.085 213 D CB 0.563 41.376 40.800 0.022 0.000 1.222 213 D HN 0.195 nan 8.370 nan 0.000 0.626 214 N N -0.317 118.397 118.700 0.024 0.000 2.553 214 N HA 0.223 4.959 4.740 -0.007 0.000 0.298 214 N C -2.648 172.871 175.510 0.015 0.000 1.596 214 N CA -0.973 52.090 53.050 0.021 0.000 0.910 214 N CB 0.153 38.649 38.487 0.015 0.000 1.336 214 N HN 0.111 nan 8.380 nan 0.000 0.497 215 P HA 0.218 nan 4.420 nan 0.000 0.267 215 P C -2.604 174.695 177.300 -0.001 0.000 1.200 215 P CA -0.640 62.465 63.100 0.009 0.000 0.772 215 P CB -0.045 31.662 31.700 0.012 0.000 0.855 216 P HA -0.054 nan 4.420 nan 0.000 0.263 216 P C -0.452 176.789 177.300 -0.099 0.000 1.175 216 P CA 0.447 63.525 63.100 -0.038 0.000 0.761 216 P CB 0.150 31.862 31.700 0.019 0.000 0.794 217 V N 2.855 122.672 119.914 -0.162 0.000 2.364 217 V HA 0.124 4.239 4.120 -0.007 0.000 0.272 217 V C 1.324 177.252 176.094 -0.277 0.000 1.036 217 V CA 0.295 62.498 62.300 -0.163 0.000 0.880 217 V CB 0.660 32.398 31.823 -0.142 0.000 0.991 217 V HN 0.664 nan 8.190 nan 0.000 0.460 218 S N 3.556 119.143 115.700 -0.188 0.000 2.492 218 S HA 0.294 4.759 4.470 -0.007 0.000 0.218 218 S C -0.061 174.527 174.600 -0.020 0.000 1.016 218 S CA 0.024 58.106 58.200 -0.196 0.000 0.916 218 S CB 0.161 63.306 63.200 -0.091 0.000 0.791 218 S HN 0.617 nan 8.310 nan 0.000 0.513 219 F N -0.058 119.797 119.950 -0.159 0.000 2.654 219 F HA 0.705 5.226 4.527 -0.011 0.000 0.308 219 F C -1.727 174.017 175.800 -0.093 0.000 1.108 219 F CA -0.980 56.929 58.000 -0.152 0.000 0.957 219 F CB 1.868 40.770 39.000 -0.162 0.000 1.309 219 F HN -0.084 nan 8.300 nan 0.000 0.446 220 V N 4.924 124.126 119.914 -1.188 0.000 3.012 220 V HA 0.724 4.840 4.120 -0.007 0.000 0.307 220 V C -1.803 173.699 176.094 -0.987 0.000 1.166 220 V CA -0.512 61.303 62.300 -0.809 0.000 0.974 220 V CB 2.390 33.963 31.823 -0.416 0.000 1.040 220 V HN 0.977 nan 8.190 nan 0.000 0.428 221 K N 4.169 124.304 120.400 -0.442 0.000 2.578 221 K HA 0.485 4.801 4.320 -0.007 0.000 0.269 221 K C -1.823 174.891 176.600 0.190 0.000 0.941 221 K CA -0.737 55.459 56.287 -0.152 0.000 0.847 221 K CB 1.521 33.903 32.500 -0.196 0.000 1.397 221 K HN 0.368 nan 8.250 nan 0.000 0.422 222 F N 2.070 122.378 119.950 0.597 0.000 2.459 222 F HA 0.120 4.644 4.527 -0.005 0.000 0.346 222 F C 1.349 177.314 175.800 0.275 0.000 1.128 222 F CA 0.264 58.484 58.000 0.366 0.000 1.268 222 F CB 1.304 40.426 39.000 0.203 0.000 1.161 222 F HN 0.686 nan 8.300 nan 0.000 0.583 223 S N 2.767 118.578 115.700 0.185 0.000 2.580 223 S HA 0.089 4.554 4.470 -0.007 0.000 0.266 223 S C -1.869 172.638 174.600 -0.155 0.000 1.354 223 S CA -1.028 56.833 58.200 -0.564 0.000 1.008 223 S CB 0.773 63.586 63.200 -0.645 0.000 0.898 223 S HN 0.406 nan 8.310 nan 0.000 0.555 224 P HA -0.127 nan 4.420 nan 0.000 0.216 224 P C 0.954 178.241 177.300 -0.022 0.000 1.150 224 P CA 1.541 64.631 63.100 -0.017 0.000 0.843 224 P CB -0.260 31.438 31.700 -0.004 0.000 0.787 225 N N -1.492 117.178 118.700 -0.050 0.000 2.467 225 N HA 0.052 4.787 4.740 -0.007 0.000 0.184 225 N C 1.241 176.697 175.510 -0.091 0.000 1.106 225 N CA 1.014 54.033 53.050 -0.052 0.000 0.892 225 N CB -1.170 37.298 38.487 -0.033 0.000 0.969 225 N HN 0.157 nan 8.380 nan 0.000 0.454 226 G N -0.054 108.696 108.800 -0.082 0.000 2.148 226 G HA2 -0.361 3.595 3.960 -0.007 0.000 0.254 226 G HA3 -0.361 3.595 3.960 -0.007 0.000 0.254 226 G C 0.821 175.666 174.900 -0.091 0.000 0.981 226 G CA 0.635 45.641 45.100 -0.156 0.000 0.670 226 G HN 0.490 nan 8.290 nan 0.000 0.528 227 K N -1.308 119.010 120.400 -0.137 0.000 2.323 227 K HA 0.282 4.598 4.320 -0.007 0.000 0.197 227 K C 0.347 176.727 176.600 -0.366 0.000 1.043 227 K CA 0.481 56.585 56.287 -0.306 0.000 0.997 227 K CB 0.274 32.427 32.500 -0.578 0.000 0.807 227 K HN 0.537 nan 8.250 nan 0.000 0.497 228 Y N -0.374 120.085 120.300 0.266 0.000 2.598 228 Y HA 0.485 5.030 4.550 -0.009 0.000 0.340 228 Y C -0.267 175.865 175.900 0.387 0.000 1.038 228 Y CA -1.280 57.020 58.100 0.333 0.000 1.100 228 Y CB 1.604 40.248 38.460 0.308 0.000 1.281 228 Y HN -0.254 nan 8.280 nan 0.000 0.488 229 I N 2.462 123.372 120.570 0.567 0.000 2.466 229 I HA 0.263 4.429 4.170 -0.007 0.000 0.289 229 I C -1.439 174.960 176.117 0.470 0.000 1.026 229 I CA -0.786 60.727 61.300 0.356 0.000 1.078 229 I CB 1.878 39.922 38.000 0.073 0.000 1.249 229 I HN 0.348 nan 8.210 nan 0.000 0.429 230 L N 7.401 128.884 121.223 0.434 0.000 2.275 230 L HA 0.809 5.144 4.340 -0.007 0.000 0.288 230 L C -0.343 176.647 176.870 0.199 0.000 1.046 230 L CA 0.094 55.118 54.840 0.307 0.000 0.805 230 L CB 1.099 43.230 42.059 0.120 0.000 1.193 230 L HN 0.659 nan 8.230 nan 0.000 0.426 231 A N 4.698 127.656 122.820 0.230 0.000 2.356 231 A HA 0.890 5.206 4.320 -0.007 0.000 0.310 231 A C -0.612 177.077 177.584 0.175 0.000 1.075 231 A CA -0.217 51.910 52.037 0.150 0.000 0.746 231 A CB 1.196 20.280 19.000 0.140 0.000 1.221 231 A HN 1.009 nan 8.150 nan 0.000 0.443 232 A N 2.051 124.974 122.820 0.171 0.000 2.309 232 A HA 0.766 5.082 4.320 -0.007 0.000 0.298 232 A C 0.484 178.123 177.584 0.092 0.000 1.165 232 A CA 0.134 52.264 52.037 0.154 0.000 0.821 232 A CB 0.172 19.285 19.000 0.188 0.000 1.102 232 A HN 1.419 nan 8.150 nan 0.000 0.500 233 T N 0.039 114.643 114.554 0.082 0.000 2.912 233 T HA 0.538 4.883 4.350 -0.007 0.000 0.288 233 T C 0.252 174.962 174.700 0.017 0.000 1.030 233 T CA -0.693 61.428 62.100 0.036 0.000 1.020 233 T CB 0.999 69.895 68.868 0.046 0.000 1.056 233 T HN 0.374 nan 8.240 nan 0.000 0.480 234 L N 1.951 123.169 121.223 -0.008 0.000 2.801 234 L HA 0.175 4.510 4.340 -0.007 0.000 0.250 234 L C 0.430 177.287 176.870 -0.021 0.000 1.222 234 L CA 0.044 54.875 54.840 -0.014 0.000 1.054 234 L CB -0.761 41.291 42.059 -0.012 0.000 1.330 234 L HN 0.765 nan 8.230 nan 0.000 0.426 235 D N -1.946 118.442 120.400 -0.021 0.000 2.788 235 D HA 0.022 4.657 4.640 -0.007 0.000 0.289 235 D C 0.108 176.372 176.300 -0.060 0.000 1.340 235 D CA -0.619 53.363 54.000 -0.031 0.000 0.831 235 D CB -0.167 40.626 40.800 -0.013 0.000 1.103 235 D HN 0.055 nan 8.370 nan 0.000 0.476 236 N N -0.150 118.481 118.700 -0.115 0.000 2.754 236 N HA -0.125 4.611 4.740 -0.007 0.000 0.248 236 N C -0.909 174.497 175.510 -0.174 0.000 1.093 236 N CA 1.112 53.999 53.050 -0.273 0.000 0.699 236 N CB -1.864 36.483 38.487 -0.232 0.000 1.016 236 N HN 0.395 nan 8.380 nan 0.000 0.552 237 T N 0.432 114.993 114.554 0.011 0.000 2.916 237 T HA 0.650 4.996 4.350 -0.007 0.000 0.298 237 T C 0.271 175.072 174.700 0.168 0.000 1.031 237 T CA -0.602 61.573 62.100 0.126 0.000 0.993 237 T CB 2.478 71.371 68.868 0.041 0.000 1.045 237 T HN 0.072 nan 8.240 nan 0.000 0.454 238 L N 2.456 123.743 121.223 0.107 0.000 2.334 238 L HA 0.652 4.988 4.340 -0.007 0.000 0.276 238 L C -0.109 176.794 176.870 0.055 0.000 1.014 238 L CA -0.833 54.025 54.840 0.031 0.000 0.815 238 L CB 1.703 43.641 42.059 -0.203 0.000 1.268 238 L HN 0.435 nan 8.230 nan 0.000 0.428 239 K N 2.717 123.187 120.400 0.117 0.000 2.422 239 K HA 0.535 4.851 4.320 -0.007 0.000 0.251 239 K C -1.520 175.179 176.600 0.166 0.000 0.933 239 K CA -0.847 55.469 56.287 0.049 0.000 0.798 239 K CB 2.926 35.404 32.500 -0.036 0.000 1.238 239 K HN 0.242 nan 8.250 nan 0.000 0.428 240 L N 2.722 123.990 121.223 0.076 0.000 2.272 240 L HA 0.472 4.807 4.340 -0.007 0.000 0.289 240 L C -1.709 175.212 176.870 0.085 0.000 1.032 240 L CA -0.032 54.925 54.840 0.196 0.000 0.810 240 L CB 0.357 42.533 42.059 0.196 0.000 1.205 240 L HN 0.504 nan 8.230 nan 0.000 0.422 241 W N 3.683 125.107 121.300 0.206 0.000 2.520 241 W HA 0.333 4.988 4.660 -0.009 0.000 0.323 241 W C -0.062 176.677 176.519 0.367 0.000 1.062 241 W CA -0.429 57.041 57.345 0.208 0.000 1.215 241 W CB 1.069 30.626 29.460 0.162 0.000 1.340 241 W HN 0.450 nan 8.180 nan 0.000 0.516 242 D N 2.497 123.219 120.400 0.536 0.000 2.339 242 D HA -0.092 4.544 4.640 -0.007 0.000 0.256 242 D C 0.646 177.169 176.300 0.371 0.000 1.214 242 D CA 0.046 54.338 54.000 0.487 0.000 0.877 242 D CB 0.633 41.629 40.800 0.326 0.000 1.111 242 D HN 0.501 nan 8.370 nan 0.000 0.478 243 Y N 4.568 125.012 120.300 0.241 0.000 2.145 243 Y HA -0.189 4.359 4.550 -0.004 0.000 0.286 243 Y C 2.354 178.319 175.900 0.109 0.000 1.145 243 Y CA 2.589 60.792 58.100 0.172 0.000 1.148 243 Y CB -0.493 38.087 38.460 0.201 0.000 0.981 243 Y HN 0.482 nan 8.280 nan 0.000 0.507 244 S N 0.769 116.324 115.700 -0.242 0.000 2.359 244 S HA -0.186 4.279 4.470 -0.007 0.000 0.224 244 S C 1.937 176.406 174.600 -0.218 0.000 1.035 244 S CA 1.912 59.934 58.200 -0.297 0.000 1.018 244 S CB -0.443 62.712 63.200 -0.075 0.000 0.876 244 S HN 0.338 nan 8.310 nan 0.000 0.448 245 K N 0.040 120.397 120.400 -0.072 0.000 2.361 245 K HA 0.204 4.519 4.320 -0.007 0.000 0.196 245 K C 1.211 177.819 176.600 0.012 0.000 1.039 245 K CA 0.666 56.942 56.287 -0.018 0.000 1.001 245 K CB -0.540 31.981 32.500 0.034 0.000 0.795 245 K HN 0.739 nan 8.250 nan 0.000 0.495 246 G N 2.146 110.969 108.800 0.038 0.000 2.272 246 G HA2 -0.296 3.659 3.960 -0.007 0.000 0.280 246 G HA3 -0.296 3.659 3.960 -0.007 0.000 0.280 246 G C -0.376 174.745 174.900 0.368 0.000 1.067 246 G CA 0.438 45.628 45.100 0.150 0.000 0.902 246 G HN 0.273 nan 8.290 nan 0.000 0.500 247 K N -0.891 119.728 120.400 0.364 0.000 2.427 247 K HA 0.551 4.866 4.320 -0.007 0.000 0.252 247 K C 0.238 176.755 176.600 -0.138 0.000 0.931 247 K CA -0.638 55.735 56.287 0.144 0.000 0.793 247 K CB 2.005 34.531 32.500 0.042 0.000 1.211 247 K HN 0.379 nan 8.250 nan 0.000 0.426 248 C N 4.962 123.803 119.300 -0.764 0.000 2.629 248 C HA 0.240 4.695 4.460 -0.007 0.000 0.410 248 C C 1.199 175.907 174.990 -0.470 0.000 1.339 248 C CA -0.184 58.199 59.018 -1.059 0.000 1.810 248 C CB -1.302 25.713 27.740 -1.208 0.000 2.549 248 C HN 0.871 nan 8.230 nan 0.000 0.589 249 L N 4.297 125.312 121.223 -0.346 0.000 2.467 249 L HA 0.309 4.645 4.340 -0.007 0.000 0.213 249 L C 0.882 177.611 176.870 -0.235 0.000 1.053 249 L CA 0.594 55.315 54.840 -0.199 0.000 0.847 249 L CB -0.330 41.671 42.059 -0.096 0.000 1.075 249 L HN 0.579 nan 8.230 nan 0.000 0.479 250 K N 0.210 120.427 120.400 -0.304 0.000 2.477 250 K HA 0.553 4.869 4.320 -0.007 0.000 0.255 250 K C -1.080 175.162 176.600 -0.597 0.000 0.952 250 K CA -0.384 55.633 56.287 -0.450 0.000 0.826 250 K CB 2.466 34.682 32.500 -0.473 0.000 1.331 250 K HN -0.283 nan 8.250 nan 0.000 0.437 251 T N 1.744 115.855 114.554 -0.739 0.000 2.841 251 T HA 0.526 4.872 4.350 -0.007 0.000 0.285 251 T C -1.252 172.941 174.700 -0.844 0.000 0.991 251 T CA -0.579 61.160 62.100 -0.600 0.000 0.966 251 T CB 0.381 69.050 68.868 -0.332 0.000 0.962 251 T HN 0.280 nan 8.240 nan 0.000 0.438 252 Y N 1.934 122.015 120.300 -0.365 0.000 2.328 252 Y HA 0.627 5.174 4.550 -0.006 0.000 0.336 252 Y C 0.936 176.641 175.900 -0.326 0.000 0.960 252 Y CA -0.906 56.797 58.100 -0.663 0.000 1.134 252 Y CB 1.738 39.296 38.460 -1.503 0.000 1.166 252 Y HN 0.756 nan 8.280 nan 0.000 0.464 253 T N -1.730 112.933 114.554 0.181 0.000 2.804 253 T HA 0.771 5.116 4.350 -0.007 0.000 0.290 253 T C 0.592 175.652 174.700 0.600 0.000 1.099 253 T CA -0.369 61.954 62.100 0.373 0.000 1.011 253 T CB 1.721 70.686 68.868 0.163 0.000 1.291 253 T HN 1.072 nan 8.240 nan 0.000 0.523 254 G N 0.665 109.693 108.800 0.380 0.000 2.376 254 G HA2 -0.144 3.811 3.960 -0.007 0.000 0.208 254 G HA3 -0.144 3.811 3.960 -0.007 0.000 0.208 254 G C 0.096 175.031 174.900 0.059 0.000 1.032 254 G CA 0.379 45.653 45.100 0.289 0.000 0.641 254 G HN 1.437 nan 8.290 nan 0.000 0.503 255 H N 0.141 119.006 119.070 -0.342 0.000 2.509 255 H HA 0.788 5.340 4.556 -0.006 0.000 0.360 255 H C 0.207 175.357 175.328 -0.296 0.000 1.398 255 H CA -0.037 55.459 56.048 -0.921 0.000 1.429 255 H CB 0.957 30.182 29.762 -0.894 0.000 1.611 255 H HN 0.311 nan 8.280 nan 0.000 0.606 256 K N 0.679 120.889 120.400 -0.317 0.000 2.358 256 K HA 0.249 4.565 4.320 -0.007 0.000 0.260 256 K C -1.345 175.170 176.600 -0.141 0.000 0.956 256 K CA -0.810 55.355 56.287 -0.202 0.000 0.834 256 K CB 0.689 33.162 32.500 -0.044 0.000 1.102 256 K HN 0.717 nan 8.250 nan 0.000 0.431 257 N N 3.546 122.140 118.700 -0.176 0.000 2.827 257 N HA 0.129 4.864 4.740 -0.007 0.000 0.240 257 N C -1.215 174.268 175.510 -0.045 0.000 1.352 257 N CA -0.208 52.811 53.050 -0.051 0.000 0.760 257 N CB 1.031 39.506 38.487 -0.019 0.000 1.426 257 N HN 0.757 nan 8.380 nan 0.000 0.561 258 E N 0.531 120.719 120.200 -0.019 0.000 2.641 258 E HA 0.125 4.471 4.350 -0.007 0.000 0.224 258 E C 0.443 177.003 176.600 -0.066 0.000 0.951 258 E CA 0.028 56.404 56.400 -0.039 0.000 1.102 258 E CB 1.004 30.681 29.700 -0.038 0.000 1.091 258 E HN 0.223 nan 8.360 nan 0.000 0.507 259 K N -0.425 119.910 120.400 -0.110 0.000 2.735 259 K HA 0.159 4.474 4.320 -0.007 0.000 0.197 259 K C -0.577 175.833 176.600 -0.317 0.000 1.468 259 K CA 0.481 56.578 56.287 -0.316 0.000 1.109 259 K CB 0.172 32.314 32.500 -0.597 0.000 1.732 259 K HN -0.115 nan 8.250 nan 0.000 0.541 260 Y N 0.521 120.875 120.300 0.090 0.000 2.335 260 Y HA 0.279 4.824 4.550 -0.008 0.000 0.323 260 Y C 0.141 176.099 175.900 0.097 0.000 1.224 260 Y CA -0.959 57.211 58.100 0.117 0.000 1.241 260 Y CB 0.938 39.453 38.460 0.092 0.000 1.235 260 Y HN -0.060 nan 8.280 nan 0.000 0.492 261 C N 4.998 124.479 119.300 0.302 0.000 2.311 261 C HA 0.332 4.787 4.460 -0.007 0.000 0.357 261 C C 0.455 175.472 174.990 0.045 0.000 1.086 261 C CA -0.934 58.182 59.018 0.164 0.000 1.486 261 C CB -2.659 25.267 27.740 0.310 0.000 1.974 261 C HN 0.478 nan 8.230 nan 0.000 0.508 262 I N 3.064 123.646 120.570 0.020 0.000 2.396 262 I HA 0.291 4.456 4.170 -0.007 0.000 0.292 262 I C 0.116 176.049 176.117 -0.306 0.000 0.999 262 I CA -0.186 61.091 61.300 -0.037 0.000 1.310 262 I CB 0.771 38.805 38.000 0.057 0.000 1.404 262 I HN 0.405 nan 8.210 nan 0.000 0.496 263 F N 4.437 124.167 119.950 -0.366 0.000 2.443 263 F HA 0.431 4.954 4.527 -0.007 0.000 0.353 263 F C 0.788 176.149 175.800 -0.732 0.000 1.101 263 F CA 0.026 57.513 58.000 -0.854 0.000 1.226 263 F CB 0.815 39.518 39.000 -0.496 0.000 1.140 263 F HN 0.456 nan 8.300 nan 0.000 0.557 264 A N 3.729 125.991 122.820 -0.931 0.000 2.350 264 A HA 0.785 5.100 4.320 -0.007 0.000 0.318 264 A C -0.808 176.729 177.584 -0.078 0.000 1.132 264 A CA -0.779 51.072 52.037 -0.309 0.000 0.811 264 A CB 1.320 20.244 19.000 -0.127 0.000 1.313 264 A HN 0.760 nan 8.150 nan 0.000 0.454 265 N N -0.640 118.054 118.700 -0.010 0.000 2.396 265 N HA 0.422 5.158 4.740 -0.007 0.000 0.275 265 N C -1.901 173.605 175.510 -0.006 0.000 1.218 265 N CA -0.249 52.864 53.050 0.105 0.000 0.812 265 N CB 1.484 40.049 38.487 0.130 0.000 1.592 265 N HN 0.467 nan 8.380 nan 0.000 0.480 266 F N 0.847 120.890 119.950 0.155 0.000 2.411 266 F HA 0.220 4.744 4.527 -0.004 0.000 0.355 266 F C 1.291 177.178 175.800 0.144 0.000 1.117 266 F CA -0.251 57.831 58.000 0.135 0.000 1.139 266 F CB 1.192 40.280 39.000 0.148 0.000 1.120 266 F HN 0.185 nan 8.300 nan 0.000 0.493 267 S N 3.155 119.029 115.700 0.290 0.000 2.438 267 S HA 0.456 4.921 4.470 -0.007 0.000 0.293 267 S C 0.370 175.075 174.600 0.175 0.000 1.141 267 S CA -0.611 57.755 58.200 0.278 0.000 1.080 267 S CB 0.792 64.235 63.200 0.404 0.000 0.978 267 S HN 0.605 nan 8.310 nan 0.000 0.479 268 V N 2.612 122.618 119.914 0.154 0.000 3.398 268 V HA 0.221 4.337 4.120 -0.007 0.000 0.298 268 V C 1.582 177.710 176.094 0.058 0.000 1.496 268 V CA 0.582 62.927 62.300 0.075 0.000 1.044 268 V CB -0.539 31.338 31.823 0.090 0.000 0.880 268 V HN 0.847 nan 8.190 nan 0.000 0.443 269 T N -2.211 112.404 114.554 0.102 0.000 2.995 269 T HA 0.356 4.702 4.350 -0.007 0.000 0.269 269 T C 1.199 175.942 174.700 0.072 0.000 1.091 269 T CA 1.444 63.600 62.100 0.093 0.000 1.128 269 T CB 0.123 69.066 68.868 0.124 0.000 0.891 269 T HN 0.842 nan 8.240 nan 0.000 0.492 270 G N 0.555 109.399 108.800 0.073 0.000 3.324 270 G HA2 0.572 4.528 3.960 -0.007 0.000 0.188 270 G HA3 0.572 4.528 3.960 -0.007 0.000 0.188 270 G C 0.398 175.253 174.900 -0.074 0.000 1.384 270 G CA -0.210 44.925 45.100 0.057 0.000 0.841 270 G HN 0.539 nan 8.290 nan 0.000 0.758 271 G N 0.112 108.851 108.800 -0.102 0.000 2.664 271 G HA2 0.424 4.380 3.960 -0.007 0.000 0.242 271 G HA3 0.424 4.380 3.960 -0.007 0.000 0.242 271 G C -0.384 173.745 174.900 -1.284 0.000 1.225 271 G CA -0.269 44.397 45.100 -0.724 0.000 0.849 271 G HN 0.237 nan 8.290 nan 0.000 0.581 272 K N 0.859 120.547 120.400 -1.186 0.000 2.263 272 K HA 0.204 4.520 4.320 -0.007 0.000 0.282 272 K C -0.950 175.269 176.600 -0.635 0.000 1.089 272 K CA 0.074 55.951 56.287 -0.684 0.000 0.907 272 K CB 0.864 33.193 32.500 -0.285 0.000 1.148 272 K HN 0.541 nan 8.250 nan 0.000 0.470 273 W N 2.938 124.312 121.300 0.124 0.000 2.799 273 W HA 0.487 5.142 4.660 -0.007 0.000 0.349 273 W C -0.041 176.475 176.519 -0.006 0.000 1.100 273 W CA -1.186 56.208 57.345 0.082 0.000 1.174 273 W CB 0.862 30.383 29.460 0.102 0.000 1.427 273 W HN 0.103 nan 8.180 nan 0.000 0.547 274 I N 2.589 123.256 120.570 0.163 0.000 2.359 274 I HA 0.410 4.576 4.170 -0.007 0.000 0.294 274 I C -0.400 175.831 176.117 0.190 0.000 0.987 274 I CA -1.117 60.135 61.300 -0.081 0.000 1.225 274 I CB 0.948 38.586 38.000 -0.604 0.000 1.366 274 I HN 0.151 nan 8.210 nan 0.000 0.466 275 V N 5.055 125.028 119.914 0.099 0.000 2.531 275 V HA 0.629 4.745 4.120 -0.007 0.000 0.301 275 V C -0.122 176.017 176.094 0.075 0.000 1.034 275 V CA -0.351 61.995 62.300 0.077 0.000 0.865 275 V CB 2.044 33.872 31.823 0.008 0.000 0.995 275 V HN 0.877 nan 8.190 nan 0.000 0.424 276 S N 2.846 118.613 115.700 0.112 0.000 2.556 276 S HA 0.785 5.251 4.470 -0.007 0.000 0.271 276 S C 0.011 174.657 174.600 0.077 0.000 1.135 276 S CA 0.090 58.343 58.200 0.089 0.000 0.858 276 S CB 1.835 65.123 63.200 0.146 0.000 1.114 276 S HN 1.120 nan 8.310 nan 0.000 0.468 277 G N 1.093 109.924 108.800 0.051 0.000 2.621 277 G HA2 0.586 4.542 3.960 -0.007 0.000 0.271 277 G HA3 0.586 4.542 3.960 -0.007 0.000 0.271 277 G C -0.365 174.616 174.900 0.135 0.000 1.236 277 G CA -0.024 45.112 45.100 0.061 0.000 0.958 277 G HN 1.133 nan 8.290 nan 0.000 0.512 278 S N -2.048 113.728 115.700 0.127 0.000 2.565 278 S HA 0.241 4.706 4.470 -0.007 0.000 0.274 278 S C 0.031 174.697 174.600 0.109 0.000 1.144 278 S CA -0.501 57.791 58.200 0.153 0.000 0.849 278 S CB 1.474 64.795 63.200 0.202 0.000 1.103 278 S HN 0.580 nan 8.310 nan 0.000 0.455 279 E N 0.861 121.123 120.200 0.104 0.000 2.502 279 E HA 0.023 4.368 4.350 -0.007 0.000 0.194 279 E C -0.110 176.544 176.600 0.090 0.000 1.062 279 E CA 0.459 56.921 56.400 0.103 0.000 0.867 279 E CB 0.008 29.814 29.700 0.177 0.000 0.888 279 E HN 0.620 nan 8.360 nan 0.000 0.510 280 D N -0.472 119.995 120.400 0.111 0.000 2.427 280 D HA 0.017 4.652 4.640 -0.007 0.000 0.224 280 D C -0.169 176.196 176.300 0.108 0.000 1.157 280 D CA -0.467 53.600 54.000 0.112 0.000 0.828 280 D CB -0.060 40.825 40.800 0.141 0.000 0.974 280 D HN -0.144 nan 8.370 nan 0.000 0.498 281 N N -0.622 118.132 118.700 0.090 0.000 2.925 281 N HA -0.151 4.584 4.740 -0.007 0.000 0.244 281 N C -0.736 174.840 175.510 0.109 0.000 1.000 281 N CA 0.527 53.629 53.050 0.087 0.000 0.895 281 N CB -1.668 36.871 38.487 0.086 0.000 1.119 281 N HN 0.420 nan 8.380 nan 0.000 0.569 282 L N 0.008 121.300 121.223 0.115 0.000 2.330 282 L HA 0.668 5.004 4.340 -0.007 0.000 0.271 282 L C 0.472 177.377 176.870 0.058 0.000 1.013 282 L CA -1.189 53.677 54.840 0.043 0.000 0.816 282 L CB 1.893 43.903 42.059 -0.082 0.000 1.287 282 L HN -0.251 nan 8.230 nan 0.000 0.435 283 V N 1.420 121.275 119.914 -0.098 0.000 2.465 283 V HA 0.269 4.385 4.120 -0.007 0.000 0.279 283 V C -0.726 175.206 176.094 -0.270 0.000 1.045 283 V CA -0.343 61.873 62.300 -0.139 0.000 0.938 283 V CB 0.922 32.568 31.823 -0.295 0.000 0.986 283 V HN 0.397 nan 8.190 nan 0.000 0.467 284 Y N 4.578 124.667 120.300 -0.353 0.000 2.360 284 Y HA 0.666 5.211 4.550 -0.008 0.000 0.337 284 Y C 0.247 175.754 175.900 -0.656 0.000 1.039 284 Y CA -0.609 57.109 58.100 -0.637 0.000 1.109 284 Y CB 1.754 39.623 38.460 -0.984 0.000 1.201 284 Y HN 0.438 nan 8.280 nan 0.000 0.458 285 I N 2.989 123.213 120.570 -0.576 0.000 2.498 285 I HA 0.297 4.463 4.170 -0.007 0.000 0.290 285 I C -1.124 174.819 176.117 -0.291 0.000 1.032 285 I CA -0.783 60.322 61.300 -0.326 0.000 1.073 285 I CB 1.693 39.480 38.000 -0.355 0.000 1.251 285 I HN 0.454 nan 8.210 nan 0.000 0.426 286 W N 3.435 124.727 121.300 -0.014 0.000 2.761 286 W HA 0.305 4.959 4.660 -0.009 0.000 0.340 286 W C -0.027 176.639 176.519 0.244 0.000 1.072 286 W CA -0.642 56.749 57.345 0.077 0.000 1.215 286 W CB 1.817 31.305 29.460 0.047 0.000 1.420 286 W HN 0.434 nan 8.180 nan 0.000 0.519 287 N N 2.886 121.926 118.700 0.567 0.000 2.452 287 N HA -0.042 4.693 4.740 -0.007 0.000 0.266 287 N C 0.767 176.549 175.510 0.453 0.000 1.209 287 N CA 0.251 53.660 53.050 0.600 0.000 0.929 287 N CB 1.021 39.783 38.487 0.458 0.000 1.063 287 N HN 0.549 nan 8.380 nan 0.000 0.472 288 L N 4.076 125.489 121.223 0.317 0.000 2.083 288 L HA -0.216 4.120 4.340 -0.007 0.000 0.209 288 L C 1.960 178.992 176.870 0.270 0.000 1.083 288 L CA 1.513 56.495 54.840 0.237 0.000 0.752 288 L CB 0.062 42.189 42.059 0.113 0.000 0.899 288 L HN 0.657 nan 8.230 nan 0.000 0.433 289 Q N -1.094 118.815 119.800 0.182 0.000 2.061 289 Q HA -0.129 4.207 4.340 -0.007 0.000 0.195 289 Q C 2.027 178.096 176.000 0.115 0.000 0.967 289 Q CA 2.009 57.881 55.803 0.115 0.000 0.829 289 Q CB -0.065 28.720 28.738 0.079 0.000 0.900 289 Q HN 0.618 nan 8.270 nan 0.000 0.450 290 T N -2.239 112.411 114.554 0.159 0.000 3.081 290 T HA 0.136 4.481 4.350 -0.007 0.000 0.255 290 T C 0.470 175.262 174.700 0.153 0.000 1.113 290 T CA 0.331 62.513 62.100 0.137 0.000 1.082 290 T CB 0.059 69.018 68.868 0.152 0.000 0.939 290 T HN 0.260 nan 8.240 nan 0.000 0.506 291 K N 0.329 120.880 120.400 0.251 0.000 3.472 291 K HA -0.178 4.138 4.320 -0.007 0.000 0.315 291 K C -0.276 176.582 176.600 0.430 0.000 1.320 291 K CA 1.105 57.574 56.287 0.304 0.000 0.962 291 K CB -1.907 30.546 32.500 -0.078 0.000 1.251 291 K HN 0.601 nan 8.250 nan 0.000 0.443 292 E N 0.787 121.203 120.200 0.360 0.000 2.354 292 E HA 0.225 4.571 4.350 -0.007 0.000 0.269 292 E C 0.079 176.888 176.600 0.348 0.000 1.036 292 E CA -0.394 56.191 56.400 0.308 0.000 0.876 292 E CB 0.690 30.509 29.700 0.199 0.000 1.009 292 E HN 0.123 nan 8.360 nan 0.000 0.416 293 I N 3.510 124.207 120.570 0.212 0.000 2.587 293 I HA -0.106 4.059 4.170 -0.007 0.000 0.284 293 I C 1.281 177.339 176.117 -0.098 0.000 1.134 293 I CA 0.137 61.380 61.300 -0.094 0.000 1.410 293 I CB 0.559 38.456 38.000 -0.172 0.000 1.392 293 I HN 0.472 nan 8.210 nan 0.000 0.545 294 V N 2.379 122.192 119.914 -0.168 0.000 3.263 294 V HA 0.262 4.377 4.120 -0.007 0.000 0.248 294 V C 0.596 176.520 176.094 -0.283 0.000 1.145 294 V CA 0.408 62.588 62.300 -0.201 0.000 1.107 294 V CB -0.129 31.545 31.823 -0.249 0.000 0.797 294 V HN 0.773 nan 8.190 nan 0.000 0.467 295 Q N 0.378 119.962 119.800 -0.361 0.000 2.340 295 Q HA 0.537 4.873 4.340 -0.007 0.000 0.276 295 Q C -1.603 174.106 176.000 -0.485 0.000 1.048 295 Q CA -0.586 55.000 55.803 -0.361 0.000 0.832 295 Q CB 2.957 31.506 28.738 -0.315 0.000 1.373 295 Q HN 0.470 nan 8.270 nan 0.000 0.409 296 K N 2.482 122.593 120.400 -0.483 0.000 2.358 296 K HA 0.441 4.757 4.320 -0.007 0.000 0.260 296 K C -1.148 175.197 176.600 -0.425 0.000 0.956 296 K CA -0.934 54.981 56.287 -0.619 0.000 0.834 296 K CB 1.346 33.395 32.500 -0.751 0.000 1.102 296 K HN 0.201 nan 8.250 nan 0.000 0.431 297 L N 3.602 124.563 121.223 -0.436 0.000 2.257 297 L HA 0.255 4.591 4.340 -0.007 0.000 0.290 297 L C 0.414 177.170 176.870 -0.191 0.000 1.044 297 L CA -0.042 54.561 54.840 -0.395 0.000 0.810 297 L CB 0.741 42.309 42.059 -0.817 0.000 1.193 297 L HN 0.528 nan 8.230 nan 0.000 0.425 298 Q N 1.216 120.972 119.800 -0.074 0.000 2.317 298 Q HA 0.644 4.979 4.340 -0.007 0.000 0.229 298 Q C 0.774 176.835 176.000 0.102 0.000 0.984 298 Q CA 0.290 56.098 55.803 0.008 0.000 0.911 298 Q CB 1.258 29.988 28.738 -0.013 0.000 1.217 298 Q HN 0.862 nan 8.270 nan 0.000 0.501 299 G N -0.564 108.268 108.800 0.053 0.000 3.006 299 G HA2 -0.132 3.824 3.960 -0.007 0.000 0.195 299 G HA3 -0.132 3.824 3.960 -0.007 0.000 0.195 299 G C -0.155 174.679 174.900 -0.112 0.000 1.034 299 G CA -0.604 44.476 45.100 -0.032 0.000 0.807 299 G HN 0.590 nan 8.290 nan 0.000 0.469 300 H N 1.119 120.228 119.070 0.065 0.000 2.551 300 H HA 0.498 5.049 4.556 -0.008 0.000 0.358 300 H C 1.266 176.605 175.328 0.019 0.000 1.151 300 H CA 1.265 57.334 56.048 0.036 0.000 1.374 300 H CB 1.670 31.456 29.762 0.040 0.000 1.473 300 H HN 0.328 nan 8.280 nan 0.000 0.574 301 T N -1.867 112.777 114.554 0.149 0.000 3.091 301 T HA 0.130 4.476 4.350 -0.007 0.000 0.277 301 T C 0.090 174.826 174.700 0.060 0.000 0.996 301 T CA -0.373 61.774 62.100 0.078 0.000 0.897 301 T CB 0.420 69.316 68.868 0.046 0.000 1.109 301 T HN 0.397 nan 8.240 nan 0.000 0.534 302 D N 0.285 120.722 120.400 0.062 0.000 2.579 302 D HA 0.418 5.053 4.640 -0.007 0.000 0.257 302 D C -0.449 175.825 176.300 -0.043 0.000 1.176 302 D CA -0.737 53.263 54.000 -0.000 0.000 0.914 302 D CB 2.417 43.202 40.800 -0.025 0.000 1.431 302 D HN -0.035 nan 8.370 nan 0.000 0.454 303 V N 1.138 120.991 119.914 -0.102 0.000 2.814 303 V HA -0.074 4.042 4.120 -0.007 0.000 0.298 303 V C 0.366 176.352 176.094 -0.179 0.000 1.195 303 V CA 0.318 62.526 62.300 -0.154 0.000 1.323 303 V CB 0.112 31.712 31.823 -0.373 0.000 0.842 303 V HN 0.293 nan 8.190 nan 0.000 0.494 304 V N 7.498 127.326 119.914 -0.145 0.000 2.356 304 V HA 0.125 4.241 4.120 -0.007 0.000 0.258 304 V C 0.921 176.948 176.094 -0.113 0.000 1.065 304 V CA 0.054 62.224 62.300 -0.217 0.000 0.935 304 V CB 0.722 32.433 31.823 -0.188 0.000 1.061 304 V HN 0.822 nan 8.190 nan 0.000 0.484 305 I N 4.084 124.584 120.570 -0.116 0.000 2.716 305 I HA 0.095 4.261 4.170 -0.007 0.000 0.259 305 I C 1.113 177.286 176.117 0.092 0.000 1.172 305 I CA 1.116 62.405 61.300 -0.018 0.000 1.478 305 I CB 0.460 38.437 38.000 -0.038 0.000 1.104 305 I HN 0.584 nan 8.210 nan 0.000 0.439 306 S N -0.824 114.888 115.700 0.020 0.000 2.547 306 S HA 0.718 5.183 4.470 -0.007 0.000 0.281 306 S C -0.429 174.139 174.600 -0.054 0.000 1.118 306 S CA -0.197 58.021 58.200 0.030 0.000 0.947 306 S CB 0.927 64.051 63.200 -0.127 0.000 1.053 306 S HN 0.344 nan 8.310 nan 0.000 0.482 307 T N 0.965 115.490 114.554 -0.048 0.000 2.909 307 T HA 0.909 5.255 4.350 -0.007 0.000 0.299 307 T C -0.542 174.138 174.700 -0.033 0.000 1.073 307 T CA -0.691 61.389 62.100 -0.033 0.000 0.999 307 T CB 1.478 70.337 68.868 -0.016 0.000 1.098 307 T HN 1.096 nan 8.240 nan 0.000 0.477 308 A N 0.535 123.384 122.820 0.050 0.000 2.566 308 A HA 0.780 5.095 4.320 -0.007 0.000 0.292 308 A C -0.928 176.878 177.584 0.370 0.000 1.112 308 A CA -0.894 51.245 52.037 0.170 0.000 0.707 308 A CB 1.362 20.430 19.000 0.114 0.000 1.302 308 A HN 1.080 nan 8.150 nan 0.000 0.409 309 C N 0.710 120.236 119.300 0.377 0.000 2.340 309 C HA 0.570 5.026 4.460 -0.007 0.000 0.323 309 C C 0.283 175.338 174.990 0.108 0.000 1.260 309 C CA -0.273 58.903 59.018 0.264 0.000 1.464 309 C CB 0.048 27.915 27.740 0.211 0.000 2.156 309 C HN 1.051 nan 8.230 nan 0.000 0.476 310 H N 5.446 124.272 119.070 -0.407 0.000 2.972 310 H HA 0.094 4.650 4.556 -0.000 0.000 0.343 310 H C -1.107 174.046 175.328 -0.293 0.000 1.054 310 H CA -0.139 55.364 56.048 -0.907 0.000 1.412 310 H CB 1.077 30.245 29.762 -0.989 0.000 1.385 310 H HN 0.451 nan 8.280 nan 0.000 0.600 311 P HA -0.132 nan 4.420 nan 0.000 0.219 311 P C 0.733 178.054 177.300 0.034 0.000 1.150 311 P CA 1.955 64.966 63.100 -0.147 0.000 0.814 311 P CB 0.402 31.973 31.700 -0.214 0.000 0.787 312 T N -6.019 108.678 114.554 0.239 0.000 2.954 312 T HA 0.185 4.530 4.350 -0.007 0.000 0.252 312 T C 0.663 175.470 174.700 0.178 0.000 0.983 312 T CA -0.178 62.044 62.100 0.203 0.000 0.941 312 T CB 0.226 69.187 68.868 0.155 0.000 1.141 312 T HN -0.110 nan 8.240 nan 0.000 0.500 313 E N 2.295 122.610 120.200 0.190 0.000 2.222 313 E HA 0.399 4.744 4.350 -0.007 0.000 0.267 313 E C -0.686 175.938 176.600 0.040 0.000 0.963 313 E CA -0.782 55.600 56.400 -0.029 0.000 0.837 313 E CB 0.833 30.386 29.700 -0.244 0.000 1.183 313 E HN 0.174 nan 8.360 nan 0.000 0.403 314 N N 1.833 120.575 118.700 0.071 0.000 2.971 314 N HA 0.178 4.913 4.740 -0.007 0.000 0.294 314 N C -0.450 175.246 175.510 0.309 0.000 1.210 314 N CA 0.305 53.470 53.050 0.192 0.000 1.157 314 N CB -0.253 38.273 38.487 0.064 0.000 1.450 314 N HN 0.282 nan 8.380 nan 0.000 0.527 315 I N 1.450 122.196 120.570 0.294 0.000 2.466 315 I HA 0.408 4.574 4.170 -0.007 0.000 0.289 315 I C -0.086 176.231 176.117 0.334 0.000 1.026 315 I CA -0.685 60.807 61.300 0.320 0.000 1.078 315 I CB 1.925 39.958 38.000 0.055 0.000 1.249 315 I HN -0.033 nan 8.210 nan 0.000 0.429 316 I N 5.222 126.009 120.570 0.361 0.000 2.354 316 I HA 0.518 4.684 4.170 -0.007 0.000 0.292 316 I C 0.251 176.623 176.117 0.425 0.000 0.989 316 I CA -0.390 61.056 61.300 0.243 0.000 1.188 316 I CB 1.789 39.671 38.000 -0.196 0.000 1.342 316 I HN 0.628 nan 8.210 nan 0.000 0.457 317 A N 5.261 128.333 122.820 0.421 0.000 2.274 317 A HA 0.696 5.011 4.320 -0.007 0.000 0.309 317 A C -0.020 177.640 177.584 0.127 0.000 1.226 317 A CA -0.367 51.780 52.037 0.183 0.000 0.853 317 A CB 0.576 19.471 19.000 -0.175 0.000 1.146 317 A HN 0.709 nan 8.150 nan 0.000 0.518 318 S N 1.107 116.921 115.700 0.190 0.000 2.607 318 S HA 0.915 5.381 4.470 -0.007 0.000 0.303 318 S C -0.348 174.290 174.600 0.064 0.000 1.086 318 S CA -0.100 58.189 58.200 0.148 0.000 0.995 318 S CB 1.889 65.299 63.200 0.349 0.000 1.084 318 S HN 2.048 nan 8.310 nan 0.000 0.507 319 A N 0.465 123.224 122.820 -0.101 0.000 2.549 319 A HA 0.940 5.256 4.320 -0.007 0.000 0.297 319 A C -0.507 176.911 177.584 -0.276 0.000 1.061 319 A CA -0.554 51.406 52.037 -0.128 0.000 0.690 319 A CB 1.252 20.185 19.000 -0.111 0.000 1.287 319 A HN 1.750 nan 8.150 nan 0.000 0.402 320 A N 0.997 123.685 122.820 -0.221 0.000 2.387 320 A HA 0.838 5.153 4.320 -0.007 0.000 0.303 320 A C -0.269 177.247 177.584 -0.114 0.000 1.145 320 A CA -0.635 51.270 52.037 -0.221 0.000 0.801 320 A CB 0.639 19.531 19.000 -0.179 0.000 1.342 320 A HN 0.892 nan 8.150 nan 0.000 0.440 321 L N 0.353 121.497 121.223 -0.130 0.000 2.540 321 L HA 0.190 4.525 4.340 -0.007 0.000 0.215 321 L C 2.191 179.027 176.870 -0.057 0.000 1.204 321 L CA -0.354 54.418 54.840 -0.115 0.000 0.841 321 L CB 0.241 42.180 42.059 -0.199 0.000 1.420 321 L HN 1.036 nan 8.230 nan 0.000 0.519 322 E N 0.029 120.203 120.200 -0.043 0.000 2.209 322 E HA -0.239 4.106 4.350 -0.007 0.000 0.196 322 E C 1.031 177.631 176.600 0.001 0.000 0.993 322 E CA 1.744 58.137 56.400 -0.012 0.000 0.819 322 E CB -0.624 29.074 29.700 -0.003 0.000 0.745 322 E HN 0.671 nan 8.360 nan 0.000 0.477 323 N N 0.562 119.260 118.700 -0.003 0.000 2.512 323 N HA -0.089 4.646 4.740 -0.007 0.000 0.183 323 N C 1.327 176.848 175.510 0.019 0.000 1.073 323 N CA 0.843 53.898 53.050 0.009 0.000 0.911 323 N CB 0.116 38.609 38.487 0.009 0.000 0.964 323 N HN 0.234 nan 8.380 nan 0.000 0.447 324 D N 0.451 120.865 120.400 0.024 0.000 3.084 324 D HA 0.035 4.671 4.640 -0.007 0.000 0.294 324 D C 0.358 176.689 176.300 0.052 0.000 1.165 324 D CA 0.814 54.844 54.000 0.050 0.000 1.008 324 D CB 0.464 41.317 40.800 0.088 0.000 1.266 324 D HN -0.125 nan 8.370 nan 0.000 0.449 325 K N -0.010 120.418 120.400 0.047 0.000 3.547 325 K HA -0.144 4.171 4.320 -0.007 0.000 0.309 325 K C 0.061 176.710 176.600 0.081 0.000 1.324 325 K CA 1.211 57.533 56.287 0.059 0.000 0.988 325 K CB -2.447 30.093 32.500 0.068 0.000 1.261 325 K HN 0.453 nan 8.250 nan 0.000 0.444 326 T N -0.862 113.742 114.554 0.083 0.000 2.929 326 T HA 0.719 5.064 4.350 -0.007 0.000 0.284 326 T C 0.285 175.037 174.700 0.086 0.000 1.014 326 T CA -1.026 61.107 62.100 0.055 0.000 1.051 326 T CB 1.666 70.537 68.868 0.006 0.000 1.028 326 T HN 0.185 nan 8.240 nan 0.000 0.485 327 I N 1.609 122.147 120.570 -0.053 0.000 2.437 327 I HA 0.478 4.643 4.170 -0.007 0.000 0.298 327 I C 0.390 176.429 176.117 -0.130 0.000 0.984 327 I CA -0.820 60.416 61.300 -0.107 0.000 1.214 327 I CB 1.464 39.245 38.000 -0.366 0.000 1.365 327 I HN 0.533 nan 8.210 nan 0.000 0.469 328 K N 6.127 126.504 120.400 -0.039 0.000 2.375 328 K HA 0.700 5.016 4.320 -0.007 0.000 0.249 328 K C -1.428 175.092 176.600 -0.133 0.000 0.942 328 K CA -0.785 55.391 56.287 -0.184 0.000 0.806 328 K CB 2.704 34.993 32.500 -0.351 0.000 1.227 328 K HN 0.413 nan 8.250 nan 0.000 0.430 329 L N 3.105 124.208 121.223 -0.201 0.000 2.313 329 L HA 0.546 4.882 4.340 -0.007 0.000 0.283 329 L C -1.033 175.744 176.870 -0.154 0.000 1.013 329 L CA -0.737 54.110 54.840 0.012 0.000 0.816 329 L CB 0.657 42.847 42.059 0.218 0.000 1.236 329 L HN 0.464 nan 8.230 nan 0.000 0.419 330 F N 1.601 121.663 119.950 0.187 0.000 2.546 330 F HA 0.608 5.129 4.527 -0.010 0.000 0.320 330 F C 0.030 176.056 175.800 0.378 0.000 1.076 330 F CA -0.840 57.294 58.000 0.223 0.000 0.928 330 F CB 1.977 41.109 39.000 0.219 0.000 1.189 330 F HN 0.246 nan 8.300 nan 0.000 0.465 331 K N 0.845 121.519 120.400 0.457 0.000 2.375 331 K HA 0.677 4.993 4.320 -0.007 0.000 0.249 331 K C -1.052 175.458 176.600 -0.150 0.000 0.942 331 K CA -0.880 55.534 56.287 0.212 0.000 0.806 331 K CB 2.439 35.006 32.500 0.112 0.000 1.227 331 K HN 0.592 nan 8.250 nan 0.000 0.430 332 S N 0.185 115.574 115.700 -0.518 0.000 2.634 332 S HA 0.248 4.714 4.470 -0.007 0.000 0.296 332 S C -0.296 174.123 174.600 -0.302 0.000 1.104 332 S CA -0.669 57.126 58.200 -0.676 0.000 0.920 332 S CB 1.146 63.468 63.200 -1.462 0.000 1.111 332 S HN 0.590 nan 8.310 nan 0.000 0.493 333 D N 0.750 121.031 120.400 -0.198 0.000 2.323 333 D HA 0.147 4.783 4.640 -0.007 0.000 0.209 333 D C 0.815 177.091 176.300 -0.040 0.000 0.973 333 D CA 0.739 54.685 54.000 -0.090 0.000 0.874 333 D CB -0.123 40.643 40.800 -0.057 0.000 0.930 333 D HN 0.620 nan 8.370 nan 0.000 0.521 334 C N 0.000 119.281 119.300 -0.032 0.000 2.653 334 C HA 0.000 4.456 4.460 -0.007 0.000 0.325 334 C CA 0.000 59.085 59.018 0.112 0.000 1.963 334 C CB 0.000 27.834 27.740 0.156 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568