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 3fd8_1_F DATA FIRST_RESID 2 DATA SEQUENCE SLTVKXGFIG FGKSANRYHL PYVXIRETLE VKTIFDLHVN EKAAAPFKEK DATA SEQUENCE GVNFTADLNE LLTDPEIELI TICTPAHTHY DLAKQAILAG KSVIVEKPFC DATA SEQUENCE DTLEHAEELF ALGQEKGVVV XPYQNRRFDG DYLAXKQVVE QGFLGEINEV DATA SEQUENCE ETHIDYYRPG SITEQGPKEN GSFYGLGIHL XDRXIALFGR PDQVTYDIRN DATA SEQUENCE NEVSEAVDNY FDVDLHYGSK LKVKVKTNHS VASPYPRFIV HGSNGSFIKY DATA SEQUENCE GEDQQENDLK AGIXPDAPGF GEDSPXYYGE VTYRNGNGDW IKKQIKTPVG DATA SEQUENCE DYGRYYDAVY ETLKNGAPQL VTKEQALTNI EILEAGFLNP SPSVYHLKE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.639 174.600 0.065 0.000 1.055 2 S CA 0.000 58.226 58.200 0.044 0.000 1.107 2 S CB 0.000 63.222 63.200 0.037 0.000 0.593 3 L N -0.353 120.927 121.223 0.094 0.000 2.299 3 L HA -0.137 4.203 4.340 0.000 0.000 0.474 3 L C 0.585 177.606 176.870 0.252 0.000 0.727 3 L CA 1.140 56.073 54.840 0.154 0.000 2.891 3 L CB -2.419 39.704 42.059 0.107 0.000 0.888 3 L HN 0.813 nan 8.230 nan 0.000 0.680 4 T N -1.655 113.010 114.554 0.185 0.000 2.948 4 T HA 0.703 5.053 4.350 0.000 0.000 0.285 4 T C -0.140 174.694 174.700 0.224 0.000 1.019 4 T CA -0.612 61.617 62.100 0.215 0.000 1.013 4 T CB 2.904 71.833 68.868 0.102 0.000 1.117 4 T HN -0.030 nan 8.240 nan 0.000 0.533 5 V N 2.270 122.334 119.914 0.249 0.000 2.370 5 V HA 0.423 4.543 4.120 0.000 0.000 0.283 5 V C 0.377 176.537 176.094 0.110 0.000 1.023 5 V CA -0.751 61.652 62.300 0.172 0.000 0.857 5 V CB 1.185 33.144 31.823 0.226 0.000 0.985 5 V HN 0.871 nan 8.190 nan 0.000 0.443 9 F N -0.191 119.703 119.950 -0.094 0.000 2.556 9 F HA 0.614 5.141 4.527 0.000 0.000 0.314 9 F C 0.256 176.050 175.800 -0.010 0.000 1.106 9 F CA -0.646 57.306 58.000 -0.080 0.000 0.911 9 F CB 2.491 41.423 39.000 -0.113 0.000 1.190 9 F HN 0.220 nan 8.300 nan 0.000 0.448 10 I N 3.592 124.273 120.570 0.185 0.000 2.347 10 I HA 0.605 4.775 4.170 0.000 0.000 0.283 10 I C 0.077 176.329 176.117 0.225 0.000 1.058 10 I CA -0.241 61.212 61.300 0.254 0.000 1.202 10 I CB 0.533 38.606 38.000 0.123 0.000 1.386 10 I HN 0.731 nan 8.210 nan 0.000 0.475 11 G N 4.689 113.613 108.800 0.208 0.000 2.764 11 G HA2 -0.104 3.856 3.960 0.000 0.000 0.678 11 G HA3 -0.104 3.856 3.960 0.000 0.000 0.678 11 G C -1.018 173.973 174.900 0.152 0.000 1.341 11 G CA -0.805 44.371 45.100 0.127 0.000 0.836 11 G HN 0.383 nan 8.290 nan 0.000 0.632 12 F N 2.802 122.694 119.950 -0.097 0.000 2.814 12 F HA 0.553 5.080 4.527 -0.000 0.000 0.326 12 F C 1.111 176.844 175.800 -0.112 0.000 1.159 12 F CA 0.067 57.984 58.000 -0.139 0.000 1.234 12 F CB 0.176 39.126 39.000 -0.084 0.000 1.016 12 F HN 0.822 nan 8.300 nan 0.000 0.510 13 G N 0.765 109.499 108.800 -0.110 0.000 2.489 13 G HA2 0.081 4.041 3.960 0.000 0.000 0.271 13 G HA3 0.081 4.041 3.960 0.000 0.000 0.271 13 G C 0.861 175.660 174.900 -0.169 0.000 1.427 13 G CA -0.111 44.904 45.100 -0.142 0.000 1.057 13 G HN 0.164 nan 8.290 nan 0.000 0.532 14 K N -0.190 120.162 120.400 -0.080 0.000 2.000 14 K HA -0.203 4.117 4.320 0.000 0.000 0.218 14 K C 2.952 179.561 176.600 0.015 0.000 1.053 14 K CA 2.556 58.817 56.287 -0.044 0.000 0.946 14 K CB -0.863 31.648 32.500 0.018 0.000 0.723 14 K HN 0.473 nan 8.250 nan 0.000 0.446 15 S N -0.037 115.743 115.700 0.134 0.000 2.374 15 S HA -0.200 4.270 4.470 0.000 0.000 0.227 15 S C 2.211 177.008 174.600 0.328 0.000 1.037 15 S CA 1.390 59.784 58.200 0.323 0.000 1.024 15 S CB -0.876 62.557 63.200 0.390 0.000 0.861 15 S HN 0.401 nan 8.310 nan 0.000 0.456 16 A N 2.843 125.747 122.820 0.140 0.000 1.902 16 A HA -0.060 4.260 4.320 0.000 0.000 0.217 16 A C 2.138 179.691 177.584 -0.052 0.000 1.181 16 A CA 1.454 53.504 52.037 0.021 0.000 0.623 16 A CB -0.807 18.071 19.000 -0.205 0.000 0.818 16 A HN 0.620 nan 8.150 nan 0.000 0.443 17 N N -1.222 117.393 118.700 -0.142 0.000 2.550 17 N HA -0.064 4.676 4.740 0.000 0.000 0.186 17 N C 1.695 177.180 175.510 -0.042 0.000 1.110 17 N CA 0.891 53.862 53.050 -0.132 0.000 0.912 17 N CB 0.036 38.372 38.487 -0.253 0.000 0.968 17 N HN 0.655 nan 8.380 nan 0.000 0.448 18 R N -0.567 119.912 120.500 -0.034 0.000 2.098 18 R HA 0.062 4.402 4.340 0.000 0.000 0.203 18 R C 0.901 177.171 176.300 -0.050 0.000 1.166 18 R CA 0.342 56.351 56.100 -0.151 0.000 1.090 18 R CB 0.039 30.083 30.300 -0.426 0.000 0.992 18 R HN 0.022 nan 8.270 nan 0.000 0.477 19 Y N -0.249 120.219 120.300 0.281 0.000 2.462 19 Y HA 0.248 4.798 4.550 0.000 0.000 0.261 19 Y C 1.625 177.600 175.900 0.125 0.000 1.146 19 Y CA 0.231 58.492 58.100 0.269 0.000 1.283 19 Y CB 0.371 38.879 38.460 0.079 0.000 1.090 19 Y HN 0.190 nan 8.280 nan 0.000 0.526 20 H N -1.739 117.585 119.070 0.423 0.000 2.249 20 H HA 0.182 4.738 4.556 -0.000 0.000 0.261 20 H C 1.998 177.466 175.328 0.232 0.000 0.976 20 H CA 0.354 56.617 56.048 0.358 0.000 1.322 20 H CB -0.234 29.726 29.762 0.330 0.000 1.418 20 H HN 0.152 nan 8.280 nan 0.000 0.561 21 L N 1.078 122.410 121.223 0.180 0.000 2.042 21 L HA -0.119 4.221 4.340 0.000 0.000 0.210 21 L C -0.504 176.458 176.870 0.152 0.000 1.076 21 L CA 1.395 56.292 54.840 0.094 0.000 0.749 21 L CB -1.367 40.692 42.059 -0.000 0.000 0.893 21 L HN 0.222 nan 8.230 nan 0.000 0.432 22 P HA -0.172 nan 4.420 nan 0.000 0.218 22 P C 0.982 178.185 177.300 -0.161 0.000 1.149 22 P CA 1.430 64.478 63.100 -0.086 0.000 0.817 22 P CB 0.003 31.566 31.700 -0.229 0.000 0.785 23 Y N -1.598 118.742 120.300 0.067 0.000 2.314 23 Y HA -0.001 4.550 4.550 0.000 0.000 0.294 23 Y C 1.610 177.532 175.900 0.037 0.000 1.119 23 Y CA 0.218 58.364 58.100 0.077 0.000 1.179 23 Y CB -0.762 37.814 38.460 0.194 0.000 1.025 23 Y HN -0.277 nan 8.280 nan 0.000 0.541 27 R N 2.002 122.509 120.500 0.012 0.000 2.337 27 R HA 0.382 4.722 4.340 0.000 0.000 0.319 27 R C 1.000 177.285 176.300 -0.025 0.000 0.954 27 R CA -0.522 55.576 56.100 -0.004 0.000 0.840 27 R CB 1.120 31.432 30.300 0.019 0.000 1.164 27 R HN 0.103 nan 8.270 nan 0.000 0.472 28 E N 0.831 121.004 120.200 -0.045 0.000 2.118 28 E HA -0.178 4.172 4.350 0.000 0.000 0.195 28 E C 1.453 178.011 176.600 -0.071 0.000 0.992 28 E CA 2.220 58.592 56.400 -0.046 0.000 0.804 28 E CB 0.167 29.839 29.700 -0.047 0.000 0.741 28 E HN 0.731 nan 8.360 nan 0.000 0.458 29 T N -0.949 113.503 114.554 -0.170 0.000 2.915 29 T HA -0.086 4.265 4.350 0.000 0.000 0.269 29 T C 1.058 175.716 174.700 -0.071 0.000 1.071 29 T CA 0.430 62.350 62.100 -0.301 0.000 1.132 29 T CB 0.122 68.434 68.868 -0.927 0.000 0.878 29 T HN -0.108 nan 8.240 nan 0.000 0.479 30 L N 2.487 123.702 121.223 -0.012 0.000 2.272 30 L HA 0.494 4.834 4.340 0.000 0.000 0.284 30 L C 0.035 176.938 176.870 0.056 0.000 1.045 30 L CA -0.415 54.469 54.840 0.073 0.000 0.842 30 L CB 0.609 42.717 42.059 0.082 0.000 1.224 30 L HN 0.442 nan 8.230 nan 0.000 0.430 31 E N 3.026 123.265 120.200 0.065 0.000 2.081 31 E HA 0.302 4.652 4.350 0.000 0.000 0.281 31 E C -0.954 175.677 176.600 0.052 0.000 0.986 31 E CA -0.507 55.925 56.400 0.054 0.000 0.796 31 E CB 1.252 30.980 29.700 0.048 0.000 1.085 31 E HN 0.325 nan 8.360 nan 0.000 0.398 32 V N 7.161 127.114 119.914 0.066 0.000 2.372 32 V HA 0.060 4.180 4.120 0.000 0.000 0.261 32 V C 1.161 177.269 176.094 0.022 0.000 1.055 32 V CA -0.174 62.170 62.300 0.072 0.000 0.930 32 V CB 0.812 32.716 31.823 0.136 0.000 1.031 32 V HN 0.721 nan 8.190 nan 0.000 0.479 33 K N 2.401 122.799 120.400 -0.004 0.000 2.099 33 K HA 0.097 4.417 4.320 0.000 0.000 0.203 33 K C 0.943 177.498 176.600 -0.075 0.000 1.047 33 K CA 1.066 57.338 56.287 -0.025 0.000 0.963 33 K CB 0.512 33.002 32.500 -0.016 0.000 0.759 33 K HN 0.751 nan 8.250 nan 0.000 0.451 34 T N -0.631 113.864 114.554 -0.099 0.000 2.916 34 T HA 0.507 4.857 4.350 0.000 0.000 0.305 34 T C -1.115 173.457 174.700 -0.213 0.000 1.119 34 T CA -0.891 61.106 62.100 -0.171 0.000 1.008 34 T CB 1.430 70.243 68.868 -0.091 0.000 1.129 34 T HN -0.171 nan 8.240 nan 0.000 0.480 35 I N 4.155 124.456 120.570 -0.447 0.000 2.389 35 I HA 0.480 4.650 4.170 0.000 0.000 0.288 35 I C -0.605 175.385 176.117 -0.212 0.000 0.999 35 I CA -1.095 59.944 61.300 -0.434 0.000 1.129 35 I CB 1.135 38.487 38.000 -1.079 0.000 1.288 35 I HN 0.797 nan 8.210 nan 0.000 0.444 36 F N 6.384 126.263 119.950 -0.118 0.000 2.399 36 F HA 0.665 5.192 4.527 0.000 0.000 0.334 36 F C -0.408 175.408 175.800 0.026 0.000 1.097 36 F CA 0.039 58.017 58.000 -0.037 0.000 1.076 36 F CB 1.014 39.999 39.000 -0.025 0.000 1.162 36 F HN 0.511 nan 8.300 nan 0.000 0.495 37 D N 5.666 125.299 120.400 -1.279 0.000 2.687 37 D HA 0.075 4.715 4.640 0.000 0.000 0.213 37 D C 0.019 175.895 176.300 -0.706 0.000 1.218 37 D CA -0.391 53.029 54.000 -0.968 0.000 0.768 37 D CB 1.462 42.105 40.800 -0.262 0.000 1.855 37 D HN 0.475 nan 8.370 nan 0.000 0.508 38 L N 1.994 122.910 121.223 -0.512 0.000 2.191 38 L HA -0.086 4.254 4.340 0.000 0.000 0.212 38 L C 0.997 177.872 176.870 0.009 0.000 1.103 38 L CA 1.683 56.433 54.840 -0.150 0.000 0.769 38 L CB -1.248 40.806 42.059 -0.008 0.000 0.908 38 L HN 0.477 nan 8.230 nan 0.000 0.438 39 H N -0.836 118.175 119.070 -0.098 0.000 2.953 39 H HA 0.346 4.902 4.556 -0.000 0.000 0.290 39 H C 0.406 175.733 175.328 -0.002 0.000 1.113 39 H CA -0.488 55.538 56.048 -0.037 0.000 1.454 39 H CB 0.663 30.416 29.762 -0.015 0.000 1.525 39 H HN -0.231 nan 8.280 nan 0.000 0.505 40 V N 2.999 122.907 119.914 -0.009 0.000 2.273 40 V HA -0.071 4.049 4.120 0.000 0.000 0.242 40 V C 0.901 176.933 176.094 -0.103 0.000 1.035 40 V CA 1.422 63.690 62.300 -0.054 0.000 1.013 40 V CB -0.641 31.109 31.823 -0.122 0.000 0.652 40 V HN 0.989 nan 8.190 nan 0.000 0.452 41 N N 0.427 119.072 118.700 -0.092 0.000 3.226 41 N HA -0.136 4.604 4.740 0.000 0.000 0.262 41 N C 0.931 176.406 175.510 -0.058 0.000 1.083 41 N CA 0.746 53.769 53.050 -0.046 0.000 0.671 41 N CB -0.658 37.768 38.487 -0.102 0.000 1.091 41 N HN 0.626 nan 8.380 nan 0.000 0.582 42 E N 0.842 120.992 120.200 -0.083 0.000 2.324 42 E HA -0.256 4.094 4.350 0.000 0.000 0.205 42 E C 1.081 177.623 176.600 -0.096 0.000 1.031 42 E CA 1.605 57.925 56.400 -0.134 0.000 0.836 42 E CB -0.092 29.560 29.700 -0.081 0.000 0.742 42 E HN 0.710 nan 8.360 nan 0.000 0.491 43 K N 0.588 120.964 120.400 -0.040 0.000 2.044 43 K HA 0.124 4.444 4.320 0.000 0.000 0.204 43 K C 2.260 178.867 176.600 0.011 0.000 1.049 43 K CA 1.025 57.302 56.287 -0.018 0.000 0.945 43 K CB -0.118 32.378 32.500 -0.006 0.000 0.724 43 K HN 0.176 nan 8.250 nan 0.000 0.440 44 A N 0.995 123.845 122.820 0.050 0.000 2.121 44 A HA 0.005 4.325 4.320 0.000 0.000 0.218 44 A C 2.115 179.915 177.584 0.360 0.000 1.154 44 A CA 1.565 53.696 52.037 0.156 0.000 0.679 44 A CB -0.390 18.679 19.000 0.116 0.000 0.795 44 A HN 0.320 nan 8.150 nan 0.000 0.458 45 A N -0.549 122.337 122.820 0.109 0.000 1.997 45 A HA 0.440 4.760 4.320 0.000 0.000 0.212 45 A C 2.371 179.953 177.584 -0.003 0.000 1.178 45 A CA 1.214 53.146 52.037 -0.176 0.000 0.698 45 A CB -0.801 17.395 19.000 -1.340 0.000 0.842 45 A HN 0.926 nan 8.150 nan 0.000 0.458 46 A N 1.086 123.878 122.820 -0.047 0.000 1.915 46 A HA -0.165 4.155 4.320 0.000 0.000 0.220 46 A C 0.163 177.753 177.584 0.009 0.000 1.198 46 A CA 2.325 54.349 52.037 -0.021 0.000 0.647 46 A CB -1.848 17.132 19.000 -0.033 0.000 0.825 46 A HN 0.448 nan 8.150 nan 0.000 0.456 47 P HA -0.087 nan 4.420 nan 0.000 0.220 47 P C 0.888 178.078 177.300 -0.183 0.000 1.148 47 P CA 0.928 63.928 63.100 -0.167 0.000 0.803 47 P CB -0.139 31.372 31.700 -0.316 0.000 0.782 48 F N 0.024 120.041 119.950 0.111 0.000 2.234 48 F HA 0.001 4.528 4.527 0.000 0.000 0.296 48 F C 2.071 177.954 175.800 0.140 0.000 1.089 48 F CA 1.138 59.232 58.000 0.156 0.000 1.343 48 F CB -0.762 38.415 39.000 0.295 0.000 1.040 48 F HN -0.197 nan 8.300 nan 0.000 0.498 49 K N 0.335 120.926 120.400 0.318 0.000 2.147 49 K HA -0.168 4.152 4.320 0.000 0.000 0.205 49 K C 1.729 178.394 176.600 0.108 0.000 1.049 49 K CA 1.389 57.799 56.287 0.205 0.000 0.936 49 K CB -0.274 32.315 32.500 0.148 0.000 0.722 49 K HN 0.348 nan 8.250 nan 0.000 0.446 50 E N 0.610 120.850 120.200 0.068 0.000 2.274 50 E HA -0.130 4.220 4.350 0.000 0.000 0.194 50 E C 1.355 177.972 176.600 0.028 0.000 0.996 50 E CA 0.865 57.281 56.400 0.028 0.000 0.840 50 E CB 0.197 29.893 29.700 -0.006 0.000 0.772 50 E HN 0.100 nan 8.360 nan 0.000 0.491 51 K N -1.399 119.030 120.400 0.048 0.000 2.374 51 K HA 0.086 4.406 4.320 0.000 0.000 0.196 51 K C 0.847 177.488 176.600 0.068 0.000 1.023 51 K CA 0.523 56.839 56.287 0.047 0.000 1.103 51 K CB 1.148 33.674 32.500 0.042 0.000 0.848 51 K HN 0.200 nan 8.250 nan 0.000 0.528 52 G N 0.335 109.184 108.800 0.083 0.000 2.316 52 G HA2 -0.232 3.728 3.960 0.000 0.000 0.203 52 G HA3 -0.232 3.728 3.960 0.000 0.000 0.203 52 G C -0.097 174.843 174.900 0.067 0.000 0.999 52 G CA -0.083 45.058 45.100 0.068 0.000 0.649 52 G HN 0.231 nan 8.290 nan 0.000 0.489 53 V N 1.158 121.127 119.914 0.092 0.000 2.637 53 V HA 0.707 4.827 4.120 0.000 0.000 0.296 53 V C 0.183 176.271 176.094 -0.009 0.000 1.046 53 V CA 0.097 62.396 62.300 -0.003 0.000 1.066 53 V CB 1.248 33.018 31.823 -0.088 0.000 0.968 53 V HN 0.451 nan 8.190 nan 0.000 0.483 54 N N 4.520 123.164 118.700 -0.092 0.000 2.473 54 N HA 0.563 5.303 4.740 0.000 0.000 0.291 54 N C -1.179 174.219 175.510 -0.187 0.000 1.083 54 N CA -0.378 52.657 53.050 -0.025 0.000 0.951 54 N CB 0.987 39.468 38.487 -0.011 0.000 1.164 54 N HN 0.667 nan 8.380 nan 0.000 0.480 55 F N 0.365 120.262 119.950 -0.088 0.000 2.507 55 F HA 0.593 5.120 4.527 0.000 0.000 0.327 55 F C 0.802 176.566 175.800 -0.061 0.000 1.068 55 F CA -0.428 57.493 58.000 -0.131 0.000 0.965 55 F CB 2.353 41.230 39.000 -0.204 0.000 1.192 55 F HN 0.255 nan 8.300 nan 0.000 0.476 56 T N 0.202 114.832 114.554 0.126 0.000 2.802 56 T HA 0.628 4.978 4.350 0.000 0.000 0.311 56 T C -0.974 173.814 174.700 0.147 0.000 1.405 56 T CA -0.149 62.030 62.100 0.130 0.000 1.016 56 T CB 1.486 70.433 68.868 0.132 0.000 1.352 56 T HN 0.693 nan 8.240 nan 0.000 0.498 57 A N 1.514 124.437 122.820 0.172 0.000 2.606 57 A HA 0.352 4.672 4.320 0.000 0.000 0.290 57 A C 1.114 178.964 177.584 0.444 0.000 1.174 57 A CA 0.051 52.200 52.037 0.187 0.000 0.958 57 A CB -0.052 18.992 19.000 0.072 0.000 1.194 57 A HN 0.775 nan 8.150 nan 0.000 0.526 58 D N -0.611 120.022 120.400 0.388 0.000 2.269 58 D HA -0.042 4.598 4.640 0.000 0.000 0.220 58 D C 1.567 177.852 176.300 -0.024 0.000 0.962 58 D CA 1.159 55.271 54.000 0.186 0.000 0.884 58 D CB 0.246 41.098 40.800 0.086 0.000 1.023 58 D HN 0.267 nan 8.370 nan 0.000 0.484 59 L N 0.261 121.356 121.223 -0.213 0.000 3.271 59 L HA -0.307 4.033 4.340 0.000 0.000 0.385 59 L C 1.014 177.672 176.870 -0.353 0.000 0.696 59 L CA 1.517 55.885 54.840 -0.786 0.000 3.118 59 L CB -1.688 39.578 42.059 -1.321 0.000 0.639 59 L HN 0.140 nan 8.230 nan 0.000 0.752 60 N N 0.690 119.265 118.700 -0.209 0.000 2.331 60 N HA -0.086 4.654 4.740 0.000 0.000 0.180 60 N C 1.319 176.775 175.510 -0.090 0.000 1.019 60 N CA 1.490 54.459 53.050 -0.134 0.000 0.881 60 N CB 0.008 38.441 38.487 -0.089 0.000 0.972 60 N HN 0.639 nan 8.380 nan 0.000 0.435 61 E N 0.364 120.527 120.200 -0.062 0.000 2.106 61 E HA -0.147 4.203 4.350 0.000 0.000 0.192 61 E C 1.812 178.386 176.600 -0.044 0.000 0.984 61 E CA 0.494 56.874 56.400 -0.032 0.000 0.806 61 E CB 0.044 29.745 29.700 0.002 0.000 0.750 61 E HN 0.148 nan 8.360 nan 0.000 0.458 62 L N 0.700 121.885 121.223 -0.063 0.000 2.007 62 L HA -0.121 4.219 4.340 0.000 0.000 0.205 62 L C 1.946 178.765 176.870 -0.086 0.000 1.073 62 L CA 1.434 56.233 54.840 -0.067 0.000 0.744 62 L CB -0.358 41.660 42.059 -0.069 0.000 0.898 62 L HN 0.052 nan 8.230 nan 0.000 0.435 63 L N -0.486 120.666 121.223 -0.118 0.000 2.450 63 L HA -0.111 4.229 4.340 0.000 0.000 0.224 63 L C 2.300 179.119 176.870 -0.085 0.000 1.149 63 L CA 1.583 56.356 54.840 -0.113 0.000 0.816 63 L CB -1.546 40.428 42.059 -0.141 0.000 0.932 63 L HN 0.325 nan 8.230 nan 0.000 0.449 64 T N -1.299 113.212 114.554 -0.072 0.000 2.976 64 T HA -0.007 4.343 4.350 0.000 0.000 0.257 64 T C 0.385 175.060 174.700 -0.042 0.000 1.051 64 T CA 0.187 62.255 62.100 -0.054 0.000 1.141 64 T CB -0.101 68.739 68.868 -0.047 0.000 0.881 64 T HN 0.417 nan 8.240 nan 0.000 0.461 65 D N 1.714 122.091 120.400 -0.038 0.000 2.350 65 D HA 0.114 4.754 4.640 0.000 0.000 0.249 65 D C -2.247 174.035 176.300 -0.030 0.000 1.119 65 D CA -2.148 51.834 54.000 -0.029 0.000 0.886 65 D CB 1.113 41.899 40.800 -0.024 0.000 1.195 65 D HN 0.056 nan 8.370 nan 0.000 0.437 66 P HA -0.092 nan 4.420 nan 0.000 0.226 66 P C 1.067 178.355 177.300 -0.019 0.000 1.153 66 P CA 0.770 63.857 63.100 -0.022 0.000 0.777 66 P CB 0.330 32.019 31.700 -0.018 0.000 0.794 67 E N -0.237 119.954 120.200 -0.016 0.000 2.072 67 E HA -0.075 4.275 4.350 0.000 0.000 0.191 67 E C 0.994 177.586 176.600 -0.014 0.000 0.985 67 E CA 0.704 57.097 56.400 -0.011 0.000 0.801 67 E CB -0.474 29.222 29.700 -0.007 0.000 0.750 67 E HN 0.245 nan 8.360 nan 0.000 0.452 68 I N 2.761 123.318 120.570 -0.023 0.000 2.598 68 I HA -0.079 4.091 4.170 0.000 0.000 0.284 68 I C 1.641 177.739 176.117 -0.032 0.000 1.140 68 I CA 0.716 61.998 61.300 -0.030 0.000 1.420 68 I CB 0.300 38.274 38.000 -0.045 0.000 1.387 68 I HN 0.225 nan 8.210 nan 0.000 0.553 69 E N 5.572 125.756 120.200 -0.027 0.000 2.514 69 E HA 0.160 4.510 4.350 0.000 0.000 0.215 69 E C -0.246 176.334 176.600 -0.033 0.000 0.946 69 E CA -0.209 56.174 56.400 -0.028 0.000 1.038 69 E CB 0.805 30.495 29.700 -0.017 0.000 1.069 69 E HN 0.385 nan 8.360 nan 0.000 0.503 70 L N 1.365 122.566 121.223 -0.037 0.000 2.436 70 L HA 0.558 4.898 4.340 0.000 0.000 0.268 70 L C -1.799 175.011 176.870 -0.099 0.000 0.974 70 L CA -0.878 53.935 54.840 -0.046 0.000 0.826 70 L CB 2.052 44.111 42.059 -0.000 0.000 1.291 70 L HN 0.049 nan 8.230 nan 0.000 0.406 71 I N 3.127 123.624 120.570 -0.121 0.000 2.545 71 I HA 0.543 4.713 4.170 0.000 0.000 0.292 71 I C -0.371 175.616 176.117 -0.217 0.000 1.040 71 I CA -0.012 61.175 61.300 -0.188 0.000 1.068 71 I CB 2.539 40.449 38.000 -0.150 0.000 1.251 71 I HN 0.561 nan 8.210 nan 0.000 0.424 72 T N 6.605 120.938 114.554 -0.369 0.000 2.779 72 T HA 0.600 4.950 4.350 0.000 0.000 0.280 72 T C -0.147 174.411 174.700 -0.237 0.000 0.987 72 T CA -0.281 61.618 62.100 -0.335 0.000 0.966 72 T CB 0.657 69.220 68.868 -0.508 0.000 0.933 72 T HN 0.229 nan 8.240 nan 0.000 0.442 73 I N 2.844 123.288 120.570 -0.209 0.000 2.297 73 I HA 0.241 4.411 4.170 0.000 0.000 0.291 73 I C 0.383 176.376 176.117 -0.206 0.000 1.033 73 I CA -0.406 60.777 61.300 -0.194 0.000 1.253 73 I CB 0.751 38.577 38.000 -0.289 0.000 1.396 73 I HN 0.752 nan 8.210 nan 0.000 0.476 74 C N 3.172 122.436 119.300 -0.060 0.000 3.243 74 C HA 0.133 4.593 4.460 0.000 0.000 0.286 74 C C 1.423 176.475 174.990 0.103 0.000 1.373 74 C CA -0.212 58.810 59.018 0.006 0.000 1.749 74 C CB -0.492 27.252 27.740 0.007 0.000 2.313 74 C HN 0.788 nan 8.230 nan 0.000 0.644 75 T N 2.499 117.121 114.554 0.114 0.000 2.748 75 T HA 0.193 4.543 4.350 0.000 0.000 0.304 75 T C -2.521 172.310 174.700 0.218 0.000 1.041 75 T CA -0.490 61.698 62.100 0.146 0.000 1.033 75 T CB 0.451 69.395 68.868 0.127 0.000 0.995 75 T HN 0.062 nan 8.240 nan 0.000 0.536 76 P HA 0.144 nan 4.420 nan 0.000 0.266 76 P C 0.233 177.407 177.300 -0.210 0.000 1.193 76 P CA 0.097 63.206 63.100 0.015 0.000 0.770 76 P CB 0.206 31.929 31.700 0.038 0.000 0.836 77 A N 3.534 126.164 122.820 -0.316 0.000 1.909 77 A HA -0.299 4.021 4.320 0.000 0.000 0.221 77 A C 1.936 179.213 177.584 -0.512 0.000 1.223 77 A CA 2.703 54.346 52.037 -0.658 0.000 0.658 77 A CB -2.193 16.660 19.000 -0.245 0.000 0.831 77 A HN 0.858 nan 8.150 nan 0.000 0.462 78 H N -0.483 118.468 119.070 -0.198 0.000 2.518 78 H HA -0.028 4.528 4.556 -0.000 0.000 0.292 78 H C 1.538 176.846 175.328 -0.032 0.000 1.068 78 H CA 1.978 57.970 56.048 -0.093 0.000 1.275 78 H CB -0.841 28.890 29.762 -0.050 0.000 1.375 78 H HN 0.491 nan 8.280 nan 0.000 0.563 79 T N -3.361 110.844 114.554 -0.582 0.000 3.060 79 T HA 0.020 4.370 4.350 0.000 0.000 0.249 79 T C 1.355 176.054 174.700 -0.001 0.000 1.079 79 T CA 0.239 62.157 62.100 -0.303 0.000 1.013 79 T CB -0.503 68.172 68.868 -0.321 0.000 0.975 79 T HN 0.648 nan 8.240 nan 0.000 0.518 80 H N -0.381 118.620 119.070 -0.115 0.000 2.319 80 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 80 H C 2.022 177.270 175.328 -0.134 0.000 1.092 80 H CA 1.769 57.751 56.048 -0.110 0.000 1.302 80 H CB -0.217 29.494 29.762 -0.085 0.000 1.373 80 H HN 0.494 nan 8.280 nan 0.000 0.497 81 Y N 1.765 122.016 120.300 -0.081 0.000 2.114 81 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 81 Y C 2.525 178.309 175.900 -0.194 0.000 1.143 81 Y CA 1.657 59.640 58.100 -0.196 0.000 1.135 81 Y CB -0.328 37.992 38.460 -0.234 0.000 0.980 81 Y HN 0.133 nan 8.280 nan 0.000 0.499 82 D N 0.462 120.739 120.400 -0.206 0.000 2.106 82 D HA -0.228 4.412 4.640 0.000 0.000 0.191 82 D C 2.125 178.246 176.300 -0.299 0.000 0.997 82 D CA 2.137 55.960 54.000 -0.294 0.000 0.834 82 D CB -0.247 40.508 40.800 -0.075 0.000 0.956 82 D HN 0.508 nan 8.370 nan 0.000 0.448 83 L N 0.458 121.563 121.223 -0.197 0.000 2.093 83 L HA -0.103 4.237 4.340 0.000 0.000 0.208 83 L C 2.826 179.557 176.870 -0.231 0.000 1.085 83 L CA 0.983 55.711 54.840 -0.186 0.000 0.755 83 L CB -0.410 41.576 42.059 -0.121 0.000 0.904 83 L HN 0.011 nan 8.230 nan 0.000 0.435 84 A N 0.066 122.724 122.820 -0.270 0.000 1.902 84 A HA -0.251 4.069 4.320 0.000 0.000 0.217 84 A C 2.420 179.824 177.584 -0.299 0.000 1.181 84 A CA 1.872 53.734 52.037 -0.293 0.000 0.623 84 A CB -0.436 18.342 19.000 -0.370 0.000 0.818 84 A HN 0.306 nan 8.150 nan 0.000 0.443 85 K N -0.491 119.673 120.400 -0.393 0.000 2.057 85 K HA -0.207 4.113 4.320 0.000 0.000 0.207 85 K C 2.256 178.703 176.600 -0.256 0.000 1.049 85 K CA 1.713 57.779 56.287 -0.369 0.000 0.931 85 K CB -0.226 31.936 32.500 -0.562 0.000 0.714 85 K HN 0.650 nan 8.250 nan 0.000 0.440 86 Q N -0.232 119.421 119.800 -0.246 0.000 2.050 86 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 86 Q C 2.144 178.045 176.000 -0.164 0.000 0.980 86 Q CA 1.630 57.320 55.803 -0.188 0.000 0.840 86 Q CB -0.181 28.446 28.738 -0.185 0.000 0.898 86 Q HN 0.412 nan 8.270 nan 0.000 0.424 87 A N 0.930 123.647 122.820 -0.173 0.000 1.877 87 A HA -0.188 4.132 4.320 0.000 0.000 0.216 87 A C 2.041 179.548 177.584 -0.128 0.000 1.186 87 A CA 1.252 53.200 52.037 -0.148 0.000 0.620 87 A CB -0.690 18.218 19.000 -0.153 0.000 0.822 87 A HN 0.312 nan 8.150 nan 0.000 0.443 88 I N -0.419 120.067 120.570 -0.139 0.000 2.226 88 I HA -0.253 3.917 4.170 0.000 0.000 0.245 88 I C 2.282 178.344 176.117 -0.093 0.000 1.100 88 I CA 1.163 62.396 61.300 -0.112 0.000 1.374 88 I CB -0.314 37.613 38.000 -0.122 0.000 1.057 88 I HN 0.276 nan 8.210 nan 0.000 0.413 89 L N 0.431 121.591 121.223 -0.104 0.000 2.275 89 L HA -0.118 4.222 4.340 0.000 0.000 0.215 89 L C 2.506 179.331 176.870 -0.076 0.000 1.119 89 L CA 0.811 55.600 54.840 -0.084 0.000 0.790 89 L CB -0.499 41.505 42.059 -0.092 0.000 0.919 89 L HN 0.226 nan 8.230 nan 0.000 0.443 90 A N -0.440 122.328 122.820 -0.087 0.000 2.238 90 A HA 0.274 4.594 4.320 0.000 0.000 0.208 90 A C 1.619 179.164 177.584 -0.066 0.000 1.177 90 A CA 0.735 52.725 52.037 -0.078 0.000 0.804 90 A CB -0.364 18.580 19.000 -0.093 0.000 0.823 90 A HN 0.495 nan 8.150 nan 0.000 0.482 91 G N -0.990 107.772 108.800 -0.063 0.000 2.142 91 G HA2 -0.188 3.772 3.960 0.000 0.000 0.225 91 G HA3 -0.188 3.772 3.960 0.000 0.000 0.225 91 G C -0.158 174.710 174.900 -0.053 0.000 1.015 91 G CA 0.375 45.444 45.100 -0.052 0.000 0.716 91 G HN 0.535 nan 8.290 nan 0.000 0.508 92 K N 0.382 120.743 120.400 -0.065 0.000 2.318 92 K HA 0.712 5.032 4.320 0.000 0.000 0.249 92 K C 0.326 176.888 176.600 -0.064 0.000 0.942 92 K CA -0.507 55.742 56.287 -0.064 0.000 0.808 92 K CB 1.668 34.122 32.500 -0.076 0.000 1.189 92 K HN 0.101 nan 8.250 nan 0.000 0.428 93 S N 0.815 116.484 115.700 -0.051 0.000 2.585 93 S HA 0.377 4.847 4.470 0.000 0.000 0.273 93 S C -0.494 174.073 174.600 -0.054 0.000 1.339 93 S CA -0.695 57.478 58.200 -0.044 0.000 1.028 93 S CB 0.561 63.744 63.200 -0.028 0.000 0.906 93 S HN 0.278 nan 8.310 nan 0.000 0.528 94 V N 3.251 123.135 119.914 -0.050 0.000 2.876 94 V HA 0.532 4.652 4.120 0.000 0.000 0.312 94 V C -0.630 175.463 176.094 -0.001 0.000 1.085 94 V CA -0.659 61.606 62.300 -0.059 0.000 0.945 94 V CB 1.868 33.628 31.823 -0.105 0.000 1.017 94 V HN 0.742 nan 8.190 nan 0.000 0.428 95 I N 3.306 123.873 120.570 -0.005 0.000 2.410 95 I HA 0.500 4.670 4.170 0.000 0.000 0.286 95 I C -0.842 175.274 176.117 -0.002 0.000 1.009 95 I CA -0.700 60.648 61.300 0.080 0.000 1.111 95 I CB 1.947 40.012 38.000 0.109 0.000 1.262 95 I HN 0.286 nan 8.210 nan 0.000 0.443 96 V N 6.089 126.040 119.914 0.062 0.000 2.435 96 V HA 0.325 4.445 4.120 0.000 0.000 0.290 96 V C 0.329 176.437 176.094 0.023 0.000 1.030 96 V CA -0.760 61.492 62.300 -0.080 0.000 0.881 96 V CB 1.692 33.431 31.823 -0.139 0.000 0.983 96 V HN 0.670 nan 8.190 nan 0.000 0.445 97 E N 2.301 122.434 120.200 -0.110 0.000 2.369 97 E HA 0.188 4.538 4.350 0.000 0.000 0.255 97 E C 0.057 176.798 176.600 0.235 0.000 1.172 97 E CA -0.641 55.831 56.400 0.120 0.000 0.932 97 E CB 0.829 30.615 29.700 0.143 0.000 1.040 97 E HN 0.598 nan 8.360 nan 0.000 0.454 98 K N 2.556 123.098 120.400 0.238 0.000 2.451 98 K HA 0.095 4.415 4.320 0.000 0.000 0.280 98 K C -2.252 174.506 176.600 0.264 0.000 1.020 98 K CA -1.037 55.361 56.287 0.185 0.000 1.008 98 K CB 0.370 32.884 32.500 0.024 0.000 0.917 98 K HN 0.156 nan 8.250 nan 0.000 0.478 99 P HA 0.052 nan 4.420 nan 0.000 0.290 99 P C 0.131 177.653 177.300 0.370 0.000 1.275 99 P CA -0.630 62.603 63.100 0.222 0.000 0.841 99 P CB 0.715 32.519 31.700 0.174 0.000 1.042 100 F N 1.879 121.919 119.950 0.150 0.000 2.091 100 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 100 F C 0.739 176.651 175.800 0.187 0.000 1.103 100 F CA 1.497 59.582 58.000 0.143 0.000 1.228 100 F CB -0.113 38.953 39.000 0.110 0.000 0.984 100 F HN 0.287 nan 8.300 nan 0.000 0.477 101 C N -0.353 119.077 119.300 0.216 0.000 3.340 101 C HA 0.226 4.686 4.460 0.000 0.000 0.333 101 C C 0.822 175.909 174.990 0.161 0.000 1.464 101 C CA -0.234 58.869 59.018 0.141 0.000 1.337 101 C CB 1.170 29.026 27.740 0.194 0.000 1.740 101 C HN 0.518 nan 8.230 nan 0.000 0.450 102 D N 0.150 120.626 120.400 0.127 0.000 2.305 102 D HA 0.040 4.680 4.640 0.000 0.000 0.206 102 D C 0.488 176.838 176.300 0.082 0.000 0.974 102 D CA 0.945 55.002 54.000 0.095 0.000 0.871 102 D CB 0.049 40.891 40.800 0.069 0.000 0.947 102 D HN 0.752 nan 8.370 nan 0.000 0.516 103 T N -3.280 111.323 114.554 0.081 0.000 2.843 103 T HA 0.344 4.694 4.350 0.000 0.000 0.302 103 T C 0.527 175.261 174.700 0.057 0.000 1.232 103 T CA -0.851 61.254 62.100 0.009 0.000 1.009 103 T CB 1.662 70.426 68.868 -0.173 0.000 1.254 103 T HN -0.113 nan 8.240 nan 0.000 0.504 104 L N 1.064 122.312 121.223 0.041 0.000 2.046 104 L HA 0.142 4.482 4.340 0.000 0.000 0.208 104 L C 2.609 179.527 176.870 0.080 0.000 1.077 104 L CA 2.306 57.194 54.840 0.080 0.000 0.747 104 L CB -0.894 41.196 42.059 0.051 0.000 0.896 104 L HN 0.990 nan 8.230 nan 0.000 0.432 105 E N -1.598 118.592 120.200 -0.016 0.000 2.085 105 E HA -0.288 4.062 4.350 0.000 0.000 0.194 105 E C 2.085 178.722 176.600 0.062 0.000 0.994 105 E CA 1.414 57.799 56.400 -0.025 0.000 0.801 105 E CB -0.095 29.518 29.700 -0.144 0.000 0.743 105 E HN 0.613 nan 8.360 nan 0.000 0.453 106 H N -0.459 118.606 119.070 -0.009 0.000 2.389 106 H HA 0.009 4.566 4.556 0.000 0.000 0.299 106 H C 1.928 177.374 175.328 0.197 0.000 1.081 106 H CA 1.269 57.302 56.048 -0.025 0.000 1.345 106 H CB -0.419 29.088 29.762 -0.426 0.000 1.393 106 H HN 0.328 nan 8.280 nan 0.000 0.520 107 A N 1.089 124.133 122.820 0.373 0.000 1.930 107 A HA -0.149 4.171 4.320 0.000 0.000 0.217 107 A C 2.264 180.201 177.584 0.589 0.000 1.175 107 A CA 1.464 53.836 52.037 0.559 0.000 0.627 107 A CB -0.238 19.114 19.000 0.585 0.000 0.815 107 A HN 0.469 nan 8.150 nan 0.000 0.443 108 E N -0.524 119.908 120.200 0.385 0.000 2.106 108 E HA -0.191 4.159 4.350 0.000 0.000 0.192 108 E C 2.009 178.798 176.600 0.315 0.000 0.984 108 E CA 1.027 57.621 56.400 0.323 0.000 0.806 108 E CB -0.144 29.665 29.700 0.181 0.000 0.750 108 E HN 0.780 nan 8.360 nan 0.000 0.458 109 E N 1.121 121.493 120.200 0.286 0.000 2.051 109 E HA -0.190 4.160 4.350 0.000 0.000 0.192 109 E C 2.220 178.947 176.600 0.211 0.000 0.991 109 E CA 0.724 57.271 56.400 0.244 0.000 0.799 109 E CB 0.015 29.895 29.700 0.300 0.000 0.748 109 E HN 0.207 nan 8.360 nan 0.000 0.449 110 L N -0.101 121.254 121.223 0.219 0.000 2.012 110 L HA -0.213 4.127 4.340 0.000 0.000 0.210 110 L C 2.523 179.420 176.870 0.045 0.000 1.073 110 L CA 1.263 56.141 54.840 0.064 0.000 0.748 110 L CB -0.557 41.474 42.059 -0.047 0.000 0.891 110 L HN 0.175 nan 8.230 nan 0.000 0.431 111 F N 0.046 120.121 119.950 0.209 0.000 2.171 111 F HA -0.198 4.329 4.527 0.000 0.000 0.300 111 F C 2.589 178.444 175.800 0.091 0.000 1.090 111 F CA 1.295 59.383 58.000 0.147 0.000 1.293 111 F CB -0.649 38.423 39.000 0.120 0.000 1.013 111 F HN 0.014 nan 8.300 nan 0.000 0.486 112 A N -0.132 122.844 122.820 0.260 0.000 1.898 112 A HA -0.109 4.211 4.320 0.000 0.000 0.216 112 A C 2.251 179.896 177.584 0.102 0.000 1.181 112 A CA 1.260 53.393 52.037 0.160 0.000 0.620 112 A CB -0.986 18.097 19.000 0.138 0.000 0.819 112 A HN 0.374 nan 8.150 nan 0.000 0.442 113 L N -0.787 120.484 121.223 0.079 0.000 2.056 113 L HA -0.112 4.228 4.340 0.000 0.000 0.207 113 L C 2.823 179.701 176.870 0.014 0.000 1.078 113 L CA 1.088 55.946 54.840 0.030 0.000 0.749 113 L CB -0.729 41.328 42.059 -0.003 0.000 0.901 113 L HN 0.502 nan 8.230 nan 0.000 0.433 114 G N -1.149 107.658 108.800 0.013 0.000 2.422 114 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 114 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 114 G C 1.490 176.408 174.900 0.029 0.000 1.146 114 G CA 0.555 45.655 45.100 0.001 0.000 0.769 114 G HN 0.372 nan 8.290 nan 0.000 0.547 115 Q N 0.504 120.342 119.800 0.063 0.000 2.119 115 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 115 Q C 2.424 178.446 176.000 0.038 0.000 0.972 115 Q CA 1.562 57.403 55.803 0.063 0.000 0.847 115 Q CB -0.117 28.674 28.738 0.088 0.000 0.903 115 Q HN 0.779 nan 8.270 nan 0.000 0.433 116 E N -0.798 119.422 120.200 0.033 0.000 2.481 116 E HA -0.062 4.288 4.350 0.000 0.000 0.195 116 E C 1.156 177.760 176.600 0.007 0.000 1.047 116 E CA 0.282 56.694 56.400 0.020 0.000 0.867 116 E CB 0.194 29.907 29.700 0.022 0.000 0.858 116 E HN 0.152 nan 8.360 nan 0.000 0.513 117 K N 0.341 120.743 120.400 0.002 0.000 2.353 117 K HA 0.094 4.414 4.320 0.000 0.000 0.195 117 K C 0.827 177.422 176.600 -0.009 0.000 1.031 117 K CA 0.572 56.853 56.287 -0.010 0.000 1.079 117 K CB 1.003 33.490 32.500 -0.022 0.000 0.857 117 K HN 0.294 nan 8.250 nan 0.000 0.535 118 G N 2.332 111.131 108.800 -0.001 0.000 2.198 118 G HA2 -0.234 3.726 3.960 0.000 0.000 0.257 118 G HA3 -0.234 3.726 3.960 0.000 0.000 0.257 118 G C 0.088 174.984 174.900 -0.008 0.000 1.042 118 G CA 0.515 45.613 45.100 -0.002 0.000 0.791 118 G HN 0.220 nan 8.290 nan 0.000 0.502 119 V N -3.516 116.393 119.914 -0.008 0.000 3.074 119 V HA 0.896 5.016 4.120 0.000 0.000 0.314 119 V C 0.521 176.611 176.094 -0.006 0.000 1.117 119 V CA -1.367 60.924 62.300 -0.015 0.000 1.014 119 V CB 2.237 34.042 31.823 -0.030 0.000 1.057 119 V HN 0.555 nan 8.190 nan 0.000 0.438 120 V N 2.756 122.664 119.914 -0.010 0.000 2.498 120 V HA 0.588 4.708 4.120 0.000 0.000 0.279 120 V C 0.274 176.362 176.094 -0.010 0.000 1.048 120 V CA 0.075 62.377 62.300 0.003 0.000 0.967 120 V CB 1.054 32.875 31.823 -0.003 0.000 0.988 120 V HN 0.813 nan 8.190 nan 0.000 0.473 124 Y N 2.158 122.447 120.300 -0.019 0.000 2.496 124 Y HA 0.295 4.845 4.550 -0.000 0.000 0.334 124 Y C 0.089 175.800 175.900 -0.316 0.000 1.080 124 Y CA 0.715 58.622 58.100 -0.321 0.000 1.355 124 Y CB 0.746 39.081 38.460 -0.207 0.000 1.193 124 Y HN 0.109 nan 8.280 nan 0.000 0.523 125 Q N 6.351 125.664 119.800 -0.813 0.000 3.122 125 Q HA 0.089 4.429 4.340 0.000 0.000 0.282 125 Q C 0.591 176.203 176.000 -0.647 0.000 0.947 125 Q CA -0.305 55.179 55.803 -0.531 0.000 0.812 125 Q CB 0.339 28.950 28.738 -0.211 0.000 1.333 125 Q HN 0.915 nan 8.270 nan 0.000 0.430 126 N N 0.286 118.323 118.700 -1.105 0.000 2.309 126 N HA -0.160 4.580 4.740 0.000 0.000 0.182 126 N C 1.005 176.301 175.510 -0.356 0.000 1.018 126 N CA 0.662 53.246 53.050 -0.777 0.000 0.876 126 N CB 0.092 37.849 38.487 -1.217 0.000 0.972 126 N HN 0.226 nan 8.380 nan 0.000 0.434 127 R N 0.410 120.673 120.500 -0.395 0.000 2.357 127 R HA 0.158 4.498 4.340 0.000 0.000 0.202 127 R C 1.415 177.573 176.300 -0.236 0.000 1.047 127 R CA 0.113 56.101 56.100 -0.186 0.000 1.034 127 R CB -0.042 30.104 30.300 -0.256 0.000 0.875 127 R HN 0.298 nan 8.270 nan 0.000 0.473 128 R N -0.415 119.845 120.500 -0.399 0.000 2.323 128 R HA -0.004 4.336 4.340 0.000 0.000 0.198 128 R C -0.006 175.945 176.300 -0.582 0.000 0.988 128 R CA 0.626 56.303 56.100 -0.705 0.000 1.041 128 R CB 0.325 30.154 30.300 -0.787 0.000 0.926 128 R HN 0.109 nan 8.270 nan 0.000 0.476 129 F N -0.030 120.034 119.950 0.191 0.000 2.814 129 F HA 0.250 4.777 4.527 -0.000 0.000 0.326 129 F C -0.147 175.793 175.800 0.234 0.000 1.159 129 F CA -1.142 57.009 58.000 0.252 0.000 1.234 129 F CB 0.363 39.508 39.000 0.242 0.000 1.016 129 F HN -0.266 nan 8.300 nan 0.000 0.510 130 D N 0.110 120.734 120.400 0.373 0.000 2.302 130 D HA 0.189 4.829 4.640 0.000 0.000 0.248 130 D C 1.507 177.954 176.300 0.246 0.000 1.094 130 D CA 0.311 54.479 54.000 0.281 0.000 0.897 130 D CB 1.846 42.820 40.800 0.289 0.000 1.200 130 D HN 0.335 nan 8.370 nan 0.000 0.429 131 G N 2.255 111.148 108.800 0.154 0.000 2.446 131 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 131 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 131 G C 1.058 176.047 174.900 0.149 0.000 1.168 131 G CA 1.101 46.280 45.100 0.132 0.000 0.771 131 G HN 0.562 nan 8.290 nan 0.000 0.551 132 D N -0.140 120.387 120.400 0.211 0.000 2.123 132 D HA -0.216 4.424 4.640 0.000 0.000 0.196 132 D C 2.083 178.448 176.300 0.108 0.000 0.992 132 D CA 1.217 55.374 54.000 0.262 0.000 0.833 132 D CB -0.867 40.185 40.800 0.419 0.000 0.954 132 D HN 0.420 nan 8.370 nan 0.000 0.455 133 Y N 1.330 121.660 120.300 0.049 0.000 2.145 133 Y HA -0.059 4.491 4.550 0.000 0.000 0.286 133 Y C 2.204 177.970 175.900 -0.223 0.000 1.145 133 Y CA 1.282 59.250 58.100 -0.220 0.000 1.148 133 Y CB -0.432 38.042 38.460 0.023 0.000 0.981 133 Y HN -0.071 nan 8.280 nan 0.000 0.507 134 L N 0.173 121.298 121.223 -0.164 0.000 2.187 134 L HA -0.130 4.210 4.340 0.000 0.000 0.213 134 L C 1.821 178.523 176.870 -0.281 0.000 1.100 134 L CA 0.472 55.168 54.840 -0.240 0.000 0.765 134 L CB -1.139 40.921 42.059 0.002 0.000 0.904 134 L HN 0.298 nan 8.230 nan 0.000 0.437 138 Q N 1.213 120.774 119.800 -0.398 0.000 2.084 138 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 138 Q C 1.552 177.359 176.000 -0.323 0.000 0.978 138 Q CA 2.005 57.624 55.803 -0.306 0.000 0.844 138 Q CB 0.186 28.777 28.738 -0.244 0.000 0.898 138 Q HN 0.266 nan 8.270 nan 0.000 0.426 139 V N 0.132 119.799 119.914 -0.413 0.000 2.295 139 V HA -0.233 3.887 4.120 0.000 0.000 0.246 139 V C 2.367 178.285 176.094 -0.294 0.000 1.049 139 V CA 1.434 63.514 62.300 -0.367 0.000 1.024 139 V CB -0.431 30.983 31.823 -0.681 0.000 0.648 139 V HN 0.241 nan 8.190 nan 0.000 0.447 140 V N 0.166 119.902 119.914 -0.297 0.000 2.287 140 V HA -0.286 3.834 4.120 0.000 0.000 0.248 140 V C 2.425 178.375 176.094 -0.240 0.000 1.053 140 V CA 2.253 64.423 62.300 -0.217 0.000 1.027 140 V CB -0.686 31.003 31.823 -0.223 0.000 0.646 140 V HN 0.648 nan 8.190 nan 0.000 0.447 141 E N -0.397 119.639 120.200 -0.275 0.000 2.150 141 E HA -0.231 4.119 4.350 0.000 0.000 0.193 141 E C 2.139 178.567 176.600 -0.286 0.000 0.985 141 E CA 0.977 57.225 56.400 -0.254 0.000 0.814 141 E CB -0.140 29.418 29.700 -0.237 0.000 0.752 141 E HN 0.675 nan 8.360 nan 0.000 0.466 142 Q N -0.336 119.242 119.800 -0.370 0.000 2.451 142 Q HA 0.042 4.382 4.340 0.000 0.000 0.206 142 Q C 0.956 176.574 176.000 -0.637 0.000 0.947 142 Q CA 0.410 55.891 55.803 -0.537 0.000 0.937 142 Q CB 0.554 28.859 28.738 -0.721 0.000 1.025 142 Q HN 0.385 nan 8.270 nan 0.000 0.511 143 G N 0.763 109.297 108.800 -0.443 0.000 2.225 143 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 143 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 143 G C 0.255 174.957 174.900 -0.329 0.000 1.024 143 G CA 0.334 45.239 45.100 -0.326 0.000 0.784 143 G HN 0.329 nan 8.290 nan 0.000 0.507 144 F N -0.072 119.674 119.950 -0.341 0.000 2.134 144 F HA 0.090 4.617 4.527 0.000 0.000 0.299 144 F C 2.698 178.304 175.800 -0.324 0.000 1.097 144 F CA 1.611 59.255 58.000 -0.595 0.000 1.264 144 F CB -0.332 38.143 39.000 -0.875 0.000 1.001 144 F HN 0.310 nan 8.300 nan 0.000 0.479 145 L N -0.891 120.356 121.223 0.040 0.000 2.552 145 L HA 0.209 4.549 4.340 0.000 0.000 0.227 145 L C 1.716 178.628 176.870 0.069 0.000 1.146 145 L CA 0.388 55.287 54.840 0.099 0.000 0.858 145 L CB -1.497 40.632 42.059 0.117 0.000 0.969 145 L HN 0.348 nan 8.230 nan 0.000 0.451 146 G N 0.843 109.652 108.800 0.015 0.000 2.550 146 G HA2 -0.269 3.691 3.960 0.000 0.000 0.277 146 G HA3 -0.269 3.691 3.960 0.000 0.000 0.277 146 G C -0.081 174.829 174.900 0.016 0.000 1.190 146 G CA -0.358 44.748 45.100 0.010 0.000 0.971 146 G HN 0.279 nan 8.290 nan 0.000 0.559 147 E N 0.914 121.128 120.200 0.024 0.000 2.104 147 E HA 0.366 4.716 4.350 0.000 0.000 0.278 147 E C 0.460 177.081 176.600 0.035 0.000 1.127 147 E CA -0.086 56.328 56.400 0.023 0.000 0.897 147 E CB 0.476 30.188 29.700 0.020 0.000 1.043 147 E HN 0.402 nan 8.360 nan 0.000 0.410 148 I N 3.338 123.926 120.570 0.030 0.000 2.556 148 I HA -0.119 4.051 4.170 0.000 0.000 0.284 148 I C 1.510 177.611 176.117 -0.026 0.000 1.114 148 I CA 0.313 61.626 61.300 0.022 0.000 1.418 148 I CB 0.272 38.288 38.000 0.026 0.000 1.394 148 I HN 0.407 nan 8.210 nan 0.000 0.552 149 N N 3.411 122.115 118.700 0.007 0.000 2.332 149 N HA 0.148 4.888 4.740 0.000 0.000 0.190 149 N C -0.056 175.440 175.510 -0.023 0.000 1.117 149 N CA -0.189 52.859 53.050 -0.003 0.000 0.883 149 N CB 0.563 39.076 38.487 0.043 0.000 1.089 149 N HN 0.659 nan 8.380 nan 0.000 0.480 150 E N -0.425 119.775 120.200 -0.001 0.000 2.375 150 E HA 0.494 4.844 4.350 0.000 0.000 0.280 150 E C -2.021 174.574 176.600 -0.009 0.000 0.972 150 E CA -0.826 55.568 56.400 -0.010 0.000 0.782 150 E CB 2.418 32.163 29.700 0.075 0.000 1.229 150 E HN -0.099 nan 8.360 nan 0.000 0.439 151 V N 2.694 122.593 119.914 -0.025 0.000 2.686 151 V HA 0.404 4.524 4.120 0.000 0.000 0.306 151 V C -0.861 175.273 176.094 0.066 0.000 1.065 151 V CA -0.717 61.615 62.300 0.054 0.000 0.894 151 V CB 1.896 33.789 31.823 0.117 0.000 1.004 151 V HN 0.675 nan 8.190 nan 0.000 0.424 152 E N 1.971 122.225 120.200 0.089 0.000 2.199 152 E HA 0.634 4.984 4.350 0.000 0.000 0.265 152 E C -1.156 175.480 176.600 0.059 0.000 0.882 152 E CA -0.329 56.108 56.400 0.060 0.000 0.759 152 E CB 1.969 31.712 29.700 0.070 0.000 1.148 152 E HN 0.713 nan 8.360 nan 0.000 0.412 153 T N 3.942 118.482 114.554 -0.024 0.000 2.881 153 T HA 0.350 4.700 4.350 0.000 0.000 0.291 153 T C -1.324 173.235 174.700 -0.235 0.000 0.990 153 T CA -0.484 61.478 62.100 -0.230 0.000 0.976 153 T CB 0.553 69.341 68.868 -0.133 0.000 0.970 153 T HN 0.497 nan 8.240 nan 0.000 0.438 154 H N 3.375 122.171 119.070 -0.456 0.000 2.670 154 H HA 0.634 5.190 4.556 0.000 0.000 0.361 154 H C -0.907 174.196 175.328 -0.375 0.000 1.169 154 H CA -0.975 54.829 56.048 -0.406 0.000 1.198 154 H CB 2.057 31.566 29.762 -0.421 0.000 1.700 154 H HN 0.369 nan 8.280 nan 0.000 0.542 155 I N 2.856 123.269 120.570 -0.262 0.000 2.603 155 I HA 0.084 4.254 4.170 0.000 0.000 0.276 155 I C -0.856 174.937 176.117 -0.541 0.000 1.133 155 I CA -0.262 60.825 61.300 -0.355 0.000 1.070 155 I CB 0.862 38.714 38.000 -0.246 0.000 1.215 155 I HN 0.462 nan 8.210 nan 0.000 0.487 156 D N 4.585 124.671 120.400 -0.523 0.000 2.340 156 D HA 0.619 5.259 4.640 0.000 0.000 0.243 156 D C -1.005 174.907 176.300 -0.647 0.000 0.988 156 D CA -0.139 53.578 54.000 -0.472 0.000 0.959 156 D CB 2.130 42.877 40.800 -0.087 0.000 1.226 156 D HN 0.106 nan 8.370 nan 0.000 0.509 157 Y N -0.660 119.586 120.300 -0.091 0.000 2.625 157 Y HA 0.294 4.844 4.550 0.000 0.000 0.338 157 Y C -0.984 174.964 175.900 0.080 0.000 1.123 157 Y CA -1.152 56.934 58.100 -0.022 0.000 1.046 157 Y CB 1.435 39.832 38.460 -0.105 0.000 1.299 157 Y HN 0.248 nan 8.280 nan 0.000 0.464 158 Y N 2.437 122.870 120.300 0.221 0.000 2.919 158 Y HA 0.565 5.115 4.550 -0.000 0.000 0.341 158 Y C -0.559 175.436 175.900 0.159 0.000 1.045 158 Y CA -0.923 57.273 58.100 0.159 0.000 1.218 158 Y CB 0.333 38.859 38.460 0.110 0.000 1.137 158 Y HN 0.569 nan 8.280 nan 0.000 0.577 159 R N 5.454 125.847 120.500 -0.178 0.000 2.674 159 R HA 0.244 4.584 4.340 0.000 0.000 0.270 159 R C -2.858 173.343 176.300 -0.166 0.000 1.492 159 R CA -1.717 54.304 56.100 -0.133 0.000 1.624 159 R CB 0.567 30.884 30.300 0.029 0.000 1.307 159 R HN 0.390 nan 8.270 nan 0.000 0.683 160 P HA -0.027 nan 4.420 nan 0.000 0.266 160 P C 0.745 177.984 177.300 -0.101 0.000 1.195 160 P CA 1.039 64.021 63.100 -0.197 0.000 0.768 160 P CB 1.086 32.638 31.700 -0.247 0.000 0.838 161 G N 2.298 111.063 108.800 -0.057 0.000 2.179 161 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 161 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 161 G C 1.110 175.983 174.900 -0.044 0.000 0.977 161 G CA 0.593 45.669 45.100 -0.040 0.000 0.641 161 G HN 0.680 nan 8.290 nan 0.000 0.533 162 S N -0.676 114.989 115.700 -0.059 0.000 2.377 162 S HA 0.304 4.774 4.470 0.000 0.000 0.223 162 S C 1.047 175.592 174.600 -0.092 0.000 1.030 162 S CA 0.996 59.156 58.200 -0.067 0.000 0.970 162 S CB 0.168 63.329 63.200 -0.064 0.000 0.830 162 S HN 0.514 nan 8.310 nan 0.000 0.473 163 I N 3.257 123.748 120.570 -0.132 0.000 2.328 163 I HA 0.367 4.537 4.170 0.000 0.000 0.287 163 I C 0.709 176.787 176.117 -0.065 0.000 1.012 163 I CA -0.028 61.198 61.300 -0.123 0.000 1.195 163 I CB 0.444 38.321 38.000 -0.205 0.000 1.350 163 I HN 0.497 nan 8.210 nan 0.000 0.464 164 T N 0.744 115.273 114.554 -0.041 0.000 3.046 164 T HA 0.273 4.623 4.350 0.000 0.000 0.270 164 T C 0.416 175.107 174.700 -0.015 0.000 0.920 164 T CA -0.254 61.832 62.100 -0.023 0.000 0.874 164 T CB 0.360 69.216 68.868 -0.020 0.000 1.214 164 T HN 0.430 nan 8.240 nan 0.000 0.536 165 E N 2.773 122.963 120.200 -0.017 0.000 2.301 165 E HA 0.339 4.689 4.350 0.000 0.000 0.275 165 E C -0.084 176.510 176.600 -0.009 0.000 1.030 165 E CA -0.704 55.689 56.400 -0.013 0.000 0.852 165 E CB 0.946 30.638 29.700 -0.015 0.000 1.060 165 E HN 0.577 nan 8.360 nan 0.000 0.401 166 Q N 1.062 120.856 119.800 -0.009 0.000 2.306 166 Q HA 0.617 4.957 4.340 0.000 0.000 0.241 166 Q C -0.040 175.947 176.000 -0.020 0.000 0.948 166 Q CA -0.720 55.078 55.803 -0.008 0.000 0.886 166 Q CB 1.454 30.188 28.738 -0.007 0.000 1.227 166 Q HN 0.599 nan 8.270 nan 0.000 0.457 167 G N 1.138 109.921 108.800 -0.029 0.000 2.550 167 G HA2 0.452 4.412 3.960 0.000 0.000 0.293 167 G HA3 0.452 4.412 3.960 0.000 0.000 0.293 167 G C -2.939 171.907 174.900 -0.089 0.000 1.402 167 G CA -1.013 44.054 45.100 -0.054 0.000 0.784 167 G HN 0.665 nan 8.290 nan 0.000 0.482 168 P HA 0.193 nan 4.420 nan 0.000 0.277 168 P C 0.836 177.936 177.300 -0.333 0.000 1.240 168 P CA -0.404 62.567 63.100 -0.215 0.000 0.798 168 P CB 1.802 33.380 31.700 -0.204 0.000 0.979 169 K N 1.484 121.552 120.400 -0.553 0.000 2.127 169 K HA -0.265 4.055 4.320 0.000 0.000 0.212 169 K C 1.111 177.185 176.600 -0.877 0.000 1.050 169 K CA 1.955 57.675 56.287 -0.944 0.000 0.929 169 K CB -0.694 30.761 32.500 -1.741 0.000 0.715 169 K HN 0.241 nan 8.250 nan 0.000 0.457 170 E N 0.868 120.546 120.200 -0.871 0.000 2.331 170 E HA -0.136 4.214 4.350 0.000 0.000 0.199 170 E C 1.090 177.556 176.600 -0.224 0.000 1.008 170 E CA 1.292 57.291 56.400 -0.669 0.000 0.843 170 E CB -0.195 29.266 29.700 -0.397 0.000 0.761 170 E HN 0.491 nan 8.360 nan 0.000 0.507 171 N N -0.479 118.117 118.700 -0.173 0.000 2.353 171 N HA 0.097 4.837 4.740 0.000 0.000 0.185 171 N C 0.443 175.978 175.510 0.042 0.000 1.098 171 N CA 0.605 53.630 53.050 -0.043 0.000 0.872 171 N CB 0.625 39.080 38.487 -0.053 0.000 0.970 171 N HN 0.137 nan 8.380 nan 0.000 0.467 172 G N -1.185 107.668 108.800 0.089 0.000 2.535 172 G HA2 0.225 4.185 3.960 0.000 0.000 0.303 172 G HA3 0.225 4.185 3.960 0.000 0.000 0.303 172 G C 0.716 175.809 174.900 0.322 0.000 1.237 172 G CA -0.443 44.784 45.100 0.212 0.000 0.986 172 G HN 0.045 nan 8.290 nan 0.000 0.494 173 S N -0.618 115.321 115.700 0.397 0.000 2.383 173 S HA -0.155 4.316 4.470 0.000 0.000 0.229 173 S C 1.877 176.838 174.600 0.601 0.000 1.030 173 S CA 1.228 59.745 58.200 0.529 0.000 1.002 173 S CB -0.366 63.212 63.200 0.629 0.000 0.829 173 S HN 0.491 nan 8.310 nan 0.000 0.467 174 F N 1.116 121.270 119.950 0.341 0.000 2.134 174 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 174 F C 1.912 177.690 175.800 -0.037 0.000 1.097 174 F CA 0.993 58.898 58.000 -0.157 0.000 1.264 174 F CB -0.613 38.306 39.000 -0.134 0.000 1.001 174 F HN 0.170 nan 8.300 nan 0.000 0.479 175 Y N -0.155 120.165 120.300 0.034 0.000 2.314 175 Y HA 0.048 4.598 4.550 0.000 0.000 0.293 175 Y C 2.612 178.476 175.900 -0.060 0.000 1.129 175 Y CA 1.400 59.442 58.100 -0.095 0.000 1.201 175 Y CB -0.834 37.616 38.460 -0.016 0.000 0.999 175 Y HN 0.088 nan 8.280 nan 0.000 0.541 176 G N -1.373 107.544 108.800 0.194 0.000 2.453 176 G HA2 -0.027 3.933 3.960 0.000 0.000 0.215 176 G HA3 -0.027 3.933 3.960 0.000 0.000 0.215 176 G C 1.289 176.314 174.900 0.209 0.000 1.147 176 G CA 0.688 45.901 45.100 0.189 0.000 0.802 176 G HN 0.370 nan 8.290 nan 0.000 0.535 177 L N -0.526 120.839 121.223 0.237 0.000 2.766 177 L HA 0.306 4.646 4.340 0.000 0.000 0.241 177 L C 2.813 179.786 176.870 0.171 0.000 1.080 177 L CA 0.519 55.541 54.840 0.302 0.000 0.909 177 L CB -0.008 42.296 42.059 0.409 0.000 1.277 177 L HN 0.170 nan 8.230 nan 0.000 0.510 178 G N 1.223 109.954 108.800 -0.115 0.000 2.446 178 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 178 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 178 G C 1.515 176.196 174.900 -0.363 0.000 1.168 178 G CA 1.125 45.951 45.100 -0.456 0.000 0.771 178 G HN 0.282 nan 8.290 nan 0.000 0.551 179 I N -0.234 120.057 120.570 -0.465 0.000 2.113 179 I HA -0.320 3.850 4.170 0.000 0.000 0.242 179 I C 2.668 178.616 176.117 -0.283 0.000 1.064 179 I CA 1.886 62.941 61.300 -0.408 0.000 1.320 179 I CB -0.156 37.573 38.000 -0.450 0.000 1.028 179 I HN 0.230 nan 8.210 nan 0.000 0.406 180 H N 1.019 119.992 119.070 -0.162 0.000 2.290 180 H HA -0.044 4.512 4.556 0.000 0.000 0.298 180 H C 1.365 176.615 175.328 -0.131 0.000 1.087 180 H CA 1.056 57.010 56.048 -0.156 0.000 1.291 180 H CB -0.633 29.053 29.762 -0.127 0.000 1.369 180 H HN 0.265 nan 8.280 nan 0.000 0.492 187 A N 0.879 123.692 122.820 -0.012 0.000 2.019 187 A HA -0.076 4.244 4.320 0.000 0.000 0.219 187 A C 2.093 179.609 177.584 -0.114 0.000 1.164 187 A CA 1.675 53.680 52.037 -0.054 0.000 0.644 187 A CB -0.227 18.739 19.000 -0.056 0.000 0.805 187 A HN 0.289 nan 8.150 nan 0.000 0.449 188 L N -2.812 118.292 121.223 -0.198 0.000 2.200 188 L HA 0.273 4.613 4.340 0.000 0.000 0.200 188 L C 1.608 178.091 176.870 -0.645 0.000 1.072 188 L CA 1.580 56.116 54.840 -0.506 0.000 0.787 188 L CB -0.578 40.997 42.059 -0.807 0.000 0.957 188 L HN 0.398 nan 8.230 nan 0.000 0.459 189 F N -0.768 119.111 119.950 -0.120 0.000 2.731 189 F HA 0.541 5.068 4.527 -0.000 0.000 0.298 189 F C 1.456 177.190 175.800 -0.109 0.000 1.106 189 F CA 0.247 58.085 58.000 -0.270 0.000 1.329 189 F CB -0.465 38.137 39.000 -0.663 0.000 1.100 189 F HN 0.103 nan 8.300 nan 0.000 0.592 190 G N 0.916 109.825 108.800 0.181 0.000 2.698 190 G HA2 -0.250 3.710 3.960 0.000 0.000 0.225 190 G HA3 -0.250 3.710 3.960 0.000 0.000 0.225 190 G C -0.407 174.709 174.900 0.361 0.000 1.345 190 G CA -0.858 44.373 45.100 0.220 0.000 0.871 190 G HN 0.322 nan 8.290 nan 0.000 0.540 191 R N 1.434 122.050 120.500 0.193 0.000 2.421 191 R HA 0.353 4.693 4.340 0.000 0.000 0.305 191 R C -1.456 174.811 176.300 -0.056 0.000 1.039 191 R CA -0.514 55.629 56.100 0.072 0.000 1.003 191 R CB 0.281 30.591 30.300 0.018 0.000 0.959 191 R HN 0.491 nan 8.270 nan 0.000 0.427 192 P HA 0.066 nan 4.420 nan 0.000 0.276 192 P C -0.621 176.430 177.300 -0.416 0.000 1.252 192 P CA -0.378 62.252 63.100 -0.784 0.000 0.802 192 P CB 0.958 32.143 31.700 -0.859 0.000 1.035 193 D N -0.406 119.748 120.400 -0.411 0.000 2.120 193 D HA -0.048 4.592 4.640 0.000 0.000 0.202 193 D C 0.818 176.786 176.300 -0.554 0.000 0.972 193 D CA 1.515 55.279 54.000 -0.394 0.000 0.837 193 D CB 0.398 41.025 40.800 -0.289 0.000 0.989 193 D HN 0.577 nan 8.370 nan 0.000 0.469 194 Q N -0.413 119.153 119.800 -0.390 0.000 2.462 194 Q HA 0.595 4.935 4.340 0.000 0.000 0.285 194 Q C -1.473 174.433 176.000 -0.156 0.000 1.035 194 Q CA -0.851 54.760 55.803 -0.320 0.000 0.799 194 Q CB 2.469 31.012 28.738 -0.324 0.000 1.452 194 Q HN -0.193 nan 8.270 nan 0.000 0.404 195 V N 0.678 120.517 119.914 -0.125 0.000 2.864 195 V HA 0.632 4.752 4.120 0.000 0.000 0.314 195 V C -0.518 175.365 176.094 -0.353 0.000 1.073 195 V CA -0.535 61.616 62.300 -0.249 0.000 0.956 195 V CB 2.118 33.708 31.823 -0.387 0.000 1.023 195 V HN 0.914 nan 8.190 nan 0.000 0.435 196 T N 2.825 117.149 114.554 -0.382 0.000 2.829 196 T HA 0.693 5.043 4.350 0.000 0.000 0.280 196 T C -1.466 172.965 174.700 -0.449 0.000 0.999 196 T CA -0.148 61.786 62.100 -0.276 0.000 0.983 196 T CB 0.724 69.571 68.868 -0.035 0.000 0.968 196 T HN 0.442 nan 8.240 nan 0.000 0.446 197 Y N 1.515 121.773 120.300 -0.069 0.000 2.409 197 Y HA 0.536 5.086 4.550 0.000 0.000 0.343 197 Y C 0.005 175.834 175.900 -0.118 0.000 0.973 197 Y CA -1.318 56.679 58.100 -0.172 0.000 1.064 197 Y CB 1.592 39.886 38.460 -0.278 0.000 1.207 197 Y HN 0.472 nan 8.280 nan 0.000 0.452 198 D N 3.489 123.924 120.400 0.058 0.000 2.363 198 D HA 0.389 5.029 4.640 0.000 0.000 0.258 198 D C -1.452 174.915 176.300 0.113 0.000 1.259 198 D CA -0.030 54.028 54.000 0.097 0.000 0.921 198 D CB 0.161 41.056 40.800 0.158 0.000 1.201 198 D HN 0.502 nan 8.370 nan 0.000 0.524 199 I N 4.255 124.835 120.570 0.017 0.000 2.418 199 I HA 0.589 4.759 4.170 0.000 0.000 0.287 199 I C 0.304 176.478 176.117 0.094 0.000 1.008 199 I CA -0.588 60.719 61.300 0.013 0.000 1.104 199 I CB 1.281 39.089 38.000 -0.321 0.000 1.264 199 I HN 0.301 nan 8.210 nan 0.000 0.438 200 R N 3.648 124.278 120.500 0.217 0.000 2.944 200 R HA 0.399 4.739 4.340 0.000 0.000 0.270 200 R C -1.745 174.675 176.300 0.200 0.000 0.989 200 R CA -1.016 55.184 56.100 0.167 0.000 0.853 200 R CB 1.042 31.398 30.300 0.093 0.000 1.430 200 R HN 0.410 nan 8.270 nan 0.000 0.450 201 N N 0.988 119.761 118.700 0.121 0.000 2.479 201 N HA 0.090 4.830 4.740 0.000 0.000 0.261 201 N C -0.880 174.655 175.510 0.042 0.000 0.979 201 N CA -0.424 52.687 53.050 0.102 0.000 0.930 201 N CB 1.188 39.718 38.487 0.072 0.000 1.172 201 N HN 0.649 nan 8.380 nan 0.000 0.499 202 N N 2.503 121.217 118.700 0.022 0.000 2.362 202 N HA 0.029 4.769 4.740 0.000 0.000 0.211 202 N C 0.120 175.623 175.510 -0.012 0.000 1.170 202 N CA 0.287 53.310 53.050 -0.045 0.000 0.828 202 N CB 0.336 38.733 38.487 -0.151 0.000 1.034 202 N HN 0.640 nan 8.380 nan 0.000 0.475 203 E N -1.100 119.105 120.200 0.007 0.000 2.502 203 E HA 0.227 4.577 4.350 0.000 0.000 0.206 203 E C -0.828 175.774 176.600 0.003 0.000 0.821 203 E CA 0.133 56.536 56.400 0.005 0.000 1.354 203 E CB 1.266 30.970 29.700 0.006 0.000 1.336 203 E HN 0.058 nan 8.360 nan 0.000 0.675 204 V N 2.589 122.507 119.914 0.006 0.000 2.501 204 V HA 0.015 4.135 4.120 0.000 0.000 0.277 204 V C 0.929 177.031 176.094 0.013 0.000 1.004 204 V CA -0.102 62.202 62.300 0.006 0.000 0.862 204 V CB 1.284 33.108 31.823 0.003 0.000 1.035 204 V HN 0.296 nan 8.190 nan 0.000 0.448 205 S N 3.072 118.779 115.700 0.011 0.000 2.381 205 S HA -0.272 4.198 4.470 0.000 0.000 0.230 205 S C 1.548 176.162 174.600 0.024 0.000 1.052 205 S CA 2.085 60.295 58.200 0.016 0.000 1.068 205 S CB -0.248 62.958 63.200 0.010 0.000 0.918 205 S HN 0.887 nan 8.310 nan 0.000 0.448 206 E N 2.834 123.045 120.200 0.017 0.000 2.482 206 E HA 0.302 4.652 4.350 0.000 0.000 0.196 206 E C 0.859 177.471 176.600 0.019 0.000 1.047 206 E CA 0.583 56.994 56.400 0.018 0.000 0.869 206 E CB -0.606 29.100 29.700 0.010 0.000 0.836 206 E HN 0.682 nan 8.360 nan 0.000 0.520 207 A N 1.436 124.268 122.820 0.021 0.000 2.296 207 A HA 0.330 4.650 4.320 0.000 0.000 0.264 207 A C 0.237 177.843 177.584 0.038 0.000 1.097 207 A CA -0.375 51.674 52.037 0.019 0.000 0.811 207 A CB 0.800 19.806 19.000 0.011 0.000 1.072 207 A HN 0.120 nan 8.150 nan 0.000 0.495 208 V N 1.008 120.942 119.914 0.032 0.000 2.763 208 V HA 0.132 4.252 4.120 0.000 0.000 0.306 208 V C 0.280 176.436 176.094 0.103 0.000 1.059 208 V CA 0.452 62.787 62.300 0.058 0.000 1.138 208 V CB 0.124 31.965 31.823 0.030 0.000 0.940 208 V HN 1.081 nan 8.190 nan 0.000 0.489 209 D N 4.615 125.122 120.400 0.179 0.000 2.533 209 D HA 0.002 4.642 4.640 0.000 0.000 0.236 209 D C 0.394 176.838 176.300 0.240 0.000 1.137 209 D CA 0.249 54.392 54.000 0.238 0.000 0.867 209 D CB 0.305 41.307 40.800 0.337 0.000 1.170 209 D HN 0.675 nan 8.370 nan 0.000 0.474 210 N N 1.887 120.729 118.700 0.236 0.000 2.194 210 N HA 0.070 4.810 4.740 0.000 0.000 0.231 210 N C -1.263 174.512 175.510 0.441 0.000 1.247 210 N CA -0.594 52.584 53.050 0.213 0.000 0.884 210 N CB -0.126 38.336 38.487 -0.042 0.000 1.146 210 N HN 0.654 nan 8.380 nan 0.000 0.516 211 Y N 0.884 121.332 120.300 0.247 0.000 2.519 211 Y HA 0.587 5.137 4.550 -0.000 0.000 0.336 211 Y C -2.130 173.888 175.900 0.196 0.000 1.089 211 Y CA -1.413 56.777 58.100 0.150 0.000 1.025 211 Y CB 1.272 39.790 38.460 0.098 0.000 1.318 211 Y HN 0.004 nan 8.280 nan 0.000 0.452 212 F N 3.267 122.818 119.950 -0.666 0.000 2.650 212 F HA 0.548 5.075 4.527 0.000 0.000 0.310 212 F C -2.152 173.267 175.800 -0.634 0.000 1.112 212 F CA -0.885 56.837 58.000 -0.463 0.000 0.986 212 F CB 1.873 40.745 39.000 -0.213 0.000 1.285 212 F HN 0.393 nan 8.300 nan 0.000 0.440 213 D N 3.484 123.822 120.400 -0.104 0.000 2.389 213 D HA 0.438 5.078 4.640 0.000 0.000 0.256 213 D C -1.697 174.605 176.300 0.002 0.000 1.239 213 D CA -0.099 53.839 54.000 -0.103 0.000 0.925 213 D CB 2.065 42.856 40.800 -0.016 0.000 1.145 213 D HN 0.494 nan 8.370 nan 0.000 0.542 214 V N 3.421 123.358 119.914 0.038 0.000 2.448 214 V HA 0.393 4.513 4.120 0.000 0.000 0.295 214 V C -0.171 175.873 176.094 -0.082 0.000 1.025 214 V CA -0.860 61.408 62.300 -0.053 0.000 0.859 214 V CB 1.961 33.759 31.823 -0.043 0.000 0.988 214 V HN 0.360 nan 8.190 nan 0.000 0.431 215 D N 4.742 125.054 120.400 -0.147 0.000 2.256 215 D HA 0.484 5.124 4.640 0.000 0.000 0.240 215 D C -0.481 175.673 176.300 -0.243 0.000 1.062 215 D CA -0.156 53.727 54.000 -0.195 0.000 0.832 215 D CB 2.347 43.022 40.800 -0.208 0.000 1.135 215 D HN 0.332 nan 8.370 nan 0.000 0.484 216 L N 3.359 124.442 121.223 -0.233 0.000 2.265 216 L HA 0.252 4.592 4.340 0.000 0.000 0.289 216 L C 0.322 176.997 176.870 -0.326 0.000 1.033 216 L CA -0.599 54.108 54.840 -0.222 0.000 0.814 216 L CB 0.851 42.864 42.059 -0.076 0.000 1.203 216 L HN 0.232 nan 8.230 nan 0.000 0.423 217 H N 3.639 122.556 119.070 -0.255 0.000 2.527 217 H HA 0.265 4.821 4.556 0.000 0.000 0.321 217 H C -1.175 173.951 175.328 -0.337 0.000 1.087 217 H CA -0.165 55.768 56.048 -0.192 0.000 1.337 217 H CB 1.336 31.006 29.762 -0.155 0.000 1.440 217 H HN 0.400 nan 8.280 nan 0.000 0.490 218 Y N 1.497 121.795 120.300 -0.003 0.000 2.555 218 Y HA 0.306 4.856 4.550 -0.000 0.000 0.326 218 Y C 1.159 177.059 175.900 -0.001 0.000 0.984 218 Y CA 0.172 58.259 58.100 -0.021 0.000 1.298 218 Y CB 1.277 39.699 38.460 -0.063 0.000 1.094 218 Y HN 1.082 nan 8.280 nan 0.000 0.500 219 G N 1.629 110.488 108.800 0.099 0.000 2.552 219 G HA2 -0.334 3.626 3.960 0.000 0.000 0.265 219 G HA3 -0.334 3.626 3.960 0.000 0.000 0.265 219 G C 0.896 175.837 174.900 0.070 0.000 1.234 219 G CA 0.396 45.538 45.100 0.069 0.000 0.944 219 G HN 0.968 nan 8.290 nan 0.000 0.568 220 S N -1.018 114.716 115.700 0.057 0.000 2.559 220 S HA 0.367 4.837 4.470 0.000 0.000 0.226 220 S C 1.563 176.199 174.600 0.060 0.000 1.000 220 S CA 1.124 59.355 58.200 0.052 0.000 0.948 220 S CB 0.865 64.081 63.200 0.027 0.000 0.870 220 S HN 0.640 nan 8.310 nan 0.000 0.497 221 K N 0.638 121.072 120.400 0.057 0.000 2.141 221 K HA 0.446 4.766 4.320 0.000 0.000 0.202 221 K C 0.206 176.821 176.600 0.026 0.000 1.045 221 K CA 0.388 56.698 56.287 0.038 0.000 0.971 221 K CB 0.041 32.557 32.500 0.026 0.000 0.795 221 K HN 0.442 nan 8.250 nan 0.000 0.459 222 L N 0.661 121.900 121.223 0.026 0.000 2.362 222 L HA 0.455 4.795 4.340 0.000 0.000 0.271 222 L C -1.730 175.139 176.870 -0.001 0.000 1.002 222 L CA -0.458 54.357 54.840 -0.041 0.000 0.818 222 L CB 1.651 43.602 42.059 -0.179 0.000 1.298 222 L HN 0.093 nan 8.230 nan 0.000 0.420 223 K N 3.286 123.628 120.400 -0.097 0.000 2.523 223 K HA 0.744 5.064 4.320 0.000 0.000 0.257 223 K C -2.137 174.367 176.600 -0.160 0.000 0.932 223 K CA -0.863 55.322 56.287 -0.170 0.000 0.812 223 K CB 2.197 34.449 32.500 -0.414 0.000 1.326 223 K HN 0.376 nan 8.250 nan 0.000 0.433 224 V N 2.735 122.587 119.914 -0.104 0.000 2.417 224 V HA 0.383 4.503 4.120 0.000 0.000 0.291 224 V C -0.607 175.458 176.094 -0.047 0.000 1.024 224 V CA -0.687 61.583 62.300 -0.050 0.000 0.861 224 V CB 1.483 33.342 31.823 0.059 0.000 0.985 224 V HN 0.789 nan 8.190 nan 0.000 0.436 225 K N 4.504 124.884 120.400 -0.033 0.000 2.293 225 K HA 0.631 4.951 4.320 0.000 0.000 0.267 225 K C -0.772 175.799 176.600 -0.049 0.000 1.010 225 K CA -0.505 55.749 56.287 -0.054 0.000 0.875 225 K CB 1.639 34.100 32.500 -0.066 0.000 1.106 225 K HN 0.635 nan 8.250 nan 0.000 0.450 226 V N 1.152 121.063 119.914 -0.006 0.000 2.472 226 V HA 0.627 4.747 4.120 0.000 0.000 0.290 226 V C -0.682 175.408 176.094 -0.006 0.000 1.037 226 V CA -0.653 61.676 62.300 0.047 0.000 0.908 226 V CB 1.250 33.194 31.823 0.202 0.000 0.985 226 V HN 0.820 nan 8.190 nan 0.000 0.454 227 K N 2.377 122.562 120.400 -0.359 0.000 2.527 227 K HA 0.746 5.066 4.320 0.000 0.000 0.260 227 K C -1.268 174.642 176.600 -1.150 0.000 0.937 227 K CA -0.418 55.367 56.287 -0.837 0.000 0.826 227 K CB 2.652 34.490 32.500 -1.103 0.000 1.359 227 K HN 0.925 nan 8.250 nan 0.000 0.434 228 T N 1.988 115.645 114.554 -1.495 0.000 2.993 228 T HA 0.376 4.726 4.350 0.000 0.000 0.312 228 T C -1.749 172.502 174.700 -0.748 0.000 1.115 228 T CA -0.807 60.635 62.100 -1.096 0.000 1.027 228 T CB 1.209 69.357 68.868 -1.201 0.000 1.116 228 T HN 0.577 nan 8.240 nan 0.000 0.464 229 N N 0.412 118.926 118.700 -0.309 0.000 2.287 229 N HA 0.257 4.997 4.740 0.000 0.000 0.289 229 N C -0.342 175.218 175.510 0.083 0.000 1.066 229 N CA -0.509 52.593 53.050 0.087 0.000 0.841 229 N CB 1.450 40.087 38.487 0.250 0.000 1.599 229 N HN 0.664 nan 8.380 nan 0.000 0.476 230 H N 0.723 119.917 119.070 0.207 0.000 2.529 230 H HA 0.273 4.829 4.556 -0.000 0.000 0.277 230 H C -0.270 175.116 175.328 0.098 0.000 1.004 230 H CA 0.182 56.345 56.048 0.191 0.000 1.167 230 H CB 0.717 30.561 29.762 0.138 0.000 1.445 230 H HN 0.259 nan 8.280 nan 0.000 0.554 231 S N 1.300 117.123 115.700 0.204 0.000 2.128 231 S HA 0.245 4.715 4.470 0.000 0.000 0.157 231 S C -0.276 174.498 174.600 0.291 0.000 1.650 231 S CA -0.349 57.944 58.200 0.155 0.000 1.269 231 S CB 0.885 64.156 63.200 0.118 0.000 1.227 231 S HN -0.045 nan 8.310 nan 0.000 0.405 232 V N 2.203 122.330 119.914 0.355 0.000 2.357 232 V HA 0.460 4.580 4.120 0.000 0.000 0.281 232 V C 0.974 177.242 176.094 0.291 0.000 1.015 232 V CA -0.484 61.996 62.300 0.300 0.000 0.827 232 V CB 0.940 32.922 31.823 0.265 0.000 1.018 232 V HN 0.642 nan 8.190 nan 0.000 0.432 233 A N 3.558 126.474 122.820 0.161 0.000 1.840 233 A HA 0.056 4.376 4.320 0.000 0.000 0.214 233 A C 1.322 178.875 177.584 -0.051 0.000 1.198 233 A CA 0.957 52.937 52.037 -0.095 0.000 0.608 233 A CB -0.069 18.771 19.000 -0.267 0.000 0.839 233 A HN 0.618 nan 8.150 nan 0.000 0.443 234 S N 2.147 117.814 115.700 -0.055 0.000 2.404 234 S HA 0.430 4.900 4.470 0.000 0.000 0.309 234 S C -2.439 172.117 174.600 -0.074 0.000 1.076 234 S CA -1.085 57.076 58.200 -0.066 0.000 1.095 234 S CB 0.693 63.837 63.200 -0.093 0.000 0.972 234 S HN 0.433 nan 8.310 nan 0.000 0.484 235 P HA 0.041 nan 4.420 nan 0.000 0.267 235 P C -0.759 176.554 177.300 0.022 0.000 1.200 235 P CA -0.082 63.041 63.100 0.038 0.000 0.772 235 P CB 0.402 32.145 31.700 0.071 0.000 0.855 236 Y N 1.538 121.742 120.300 -0.161 0.000 2.340 236 Y HA 0.337 4.887 4.550 0.000 0.000 0.327 236 Y C -1.405 174.260 175.900 -0.392 0.000 1.321 236 Y CA -2.063 55.856 58.100 -0.301 0.000 1.433 236 Y CB -0.758 37.255 38.460 -0.744 0.000 1.373 236 Y HN 0.315 nan 8.280 nan 0.000 0.538 237 P HA 0.129 nan 4.420 nan 0.000 0.272 237 P C 0.175 177.199 177.300 -0.460 0.000 1.230 237 P CA -0.196 62.401 63.100 -0.840 0.000 0.788 237 P CB 0.797 32.002 31.700 -0.825 0.000 0.949 238 R N 0.918 121.198 120.500 -0.366 0.000 2.148 238 R HA 0.156 4.496 4.340 0.000 0.000 0.223 238 R C -0.261 175.696 176.300 -0.572 0.000 1.088 238 R CA 1.365 57.253 56.100 -0.353 0.000 0.985 238 R CB -0.251 29.943 30.300 -0.176 0.000 0.880 238 R HN 0.396 nan 8.270 nan 0.000 0.451 239 F N -0.666 119.192 119.950 -0.153 0.000 2.596 239 F HA 0.457 4.984 4.527 0.000 0.000 0.311 239 F C -0.758 174.945 175.800 -0.162 0.000 1.116 239 F CA -1.161 56.795 58.000 -0.074 0.000 0.957 239 F CB 1.878 40.900 39.000 0.036 0.000 1.250 239 F HN -0.303 nan 8.300 nan 0.000 0.444 240 I N 4.196 124.822 120.570 0.093 0.000 2.478 240 I HA 0.523 4.693 4.170 0.000 0.000 0.287 240 I C -1.098 174.981 176.117 -0.064 0.000 1.042 240 I CA -0.780 60.472 61.300 -0.081 0.000 1.067 240 I CB 1.679 39.612 38.000 -0.112 0.000 1.233 240 I HN 0.207 nan 8.210 nan 0.000 0.431 241 V N 5.698 125.530 119.914 -0.136 0.000 2.525 241 V HA 0.467 4.587 4.120 0.000 0.000 0.299 241 V C -0.662 175.333 176.094 -0.166 0.000 1.034 241 V CA -0.598 61.676 62.300 -0.043 0.000 0.863 241 V CB 2.165 34.088 31.823 0.167 0.000 0.999 241 V HN 0.593 nan 8.190 nan 0.000 0.423 242 H N 2.603 121.748 119.070 0.124 0.000 2.538 242 H HA 0.826 5.382 4.556 0.000 0.000 0.353 242 H C 0.214 175.597 175.328 0.092 0.000 1.109 242 H CA -0.187 55.930 56.048 0.115 0.000 1.192 242 H CB 2.466 32.283 29.762 0.092 0.000 1.555 242 H HN 0.889 nan 8.280 nan 0.000 0.518 243 G N -0.155 108.790 108.800 0.242 0.000 2.725 243 G HA2 0.283 4.243 3.960 0.000 0.000 0.288 243 G HA3 0.283 4.243 3.960 0.000 0.000 0.288 243 G C 0.648 175.635 174.900 0.144 0.000 1.399 243 G CA -0.217 44.975 45.100 0.152 0.000 0.859 243 G HN 0.486 nan 8.290 nan 0.000 0.479 244 S N -0.290 115.469 115.700 0.099 0.000 2.419 244 S HA -0.133 4.337 4.470 0.000 0.000 0.235 244 S C 1.336 175.991 174.600 0.092 0.000 1.019 244 S CA 1.470 59.721 58.200 0.085 0.000 0.982 244 S CB -0.090 63.142 63.200 0.053 0.000 0.789 244 S HN 0.436 nan 8.310 nan 0.000 0.490 245 N N 1.452 120.213 118.700 0.101 0.000 2.254 245 N HA 0.387 5.127 4.740 0.000 0.000 0.190 245 N C 0.729 176.342 175.510 0.171 0.000 1.107 245 N CA 0.768 53.873 53.050 0.091 0.000 0.869 245 N CB 1.157 39.699 38.487 0.092 0.000 0.983 245 N HN 0.633 nan 8.380 nan 0.000 0.487 246 G N -1.059 107.897 108.800 0.259 0.000 2.333 246 G HA2 0.346 4.306 3.960 0.000 0.000 0.288 246 G HA3 0.346 4.306 3.960 0.000 0.000 0.288 246 G C -1.667 173.456 174.900 0.372 0.000 1.286 246 G CA -0.446 44.885 45.100 0.386 0.000 0.865 246 G HN 0.012 nan 8.290 nan 0.000 0.506 247 S N -1.288 114.648 115.700 0.394 0.000 2.627 247 S HA 0.811 5.281 4.470 0.000 0.000 0.283 247 S C -1.896 172.908 174.600 0.340 0.000 1.127 247 S CA -0.472 57.945 58.200 0.361 0.000 0.863 247 S CB 2.140 65.600 63.200 0.434 0.000 1.121 247 S HN 1.193 nan 8.310 nan 0.000 0.479 248 F N 2.528 122.516 119.950 0.064 0.000 2.579 248 F HA 0.618 5.145 4.527 0.000 0.000 0.325 248 F C -1.838 173.970 175.800 0.014 0.000 1.162 248 F CA -0.896 57.134 58.000 0.050 0.000 0.946 248 F CB 0.591 39.609 39.000 0.030 0.000 1.211 248 F HN 0.329 nan 8.300 nan 0.000 0.447 249 I N 5.254 125.534 120.570 -0.483 0.000 2.441 249 I HA 0.442 4.612 4.170 0.000 0.000 0.295 249 I C -0.856 174.882 176.117 -0.631 0.000 0.994 249 I CA -0.848 60.194 61.300 -0.430 0.000 1.144 249 I CB 1.710 39.624 38.000 -0.144 0.000 1.314 249 I HN 0.551 nan 8.210 nan 0.000 0.445 250 K N 5.971 126.065 120.400 -0.510 0.000 2.541 250 K HA 0.495 4.815 4.320 0.000 0.000 0.250 250 K C -1.962 174.509 176.600 -0.215 0.000 0.950 250 K CA -0.379 55.727 56.287 -0.301 0.000 0.805 250 K CB 1.089 33.456 32.500 -0.221 0.000 1.166 250 K HN 0.313 nan 8.250 nan 0.000 0.430 251 Y N 1.937 122.235 120.300 -0.004 0.000 2.488 251 Y HA 0.685 5.235 4.550 0.000 0.000 0.325 251 Y C 0.878 176.679 175.900 -0.164 0.000 1.204 251 Y CA 0.264 58.347 58.100 -0.028 0.000 1.229 251 Y CB 2.287 40.787 38.460 0.067 0.000 1.274 251 Y HN 0.877 nan 8.280 nan 0.000 0.493 252 G N 1.667 110.325 108.800 -0.237 0.000 2.767 252 G HA2 -0.077 3.883 3.960 0.000 0.000 0.686 252 G HA3 -0.077 3.883 3.960 0.000 0.000 0.686 252 G C -0.947 173.792 174.900 -0.269 0.000 1.213 252 G CA -0.462 44.232 45.100 -0.676 0.000 0.803 252 G HN 0.806 nan 8.290 nan 0.000 0.603 253 E N 0.874 120.944 120.200 -0.218 0.000 2.232 253 E HA 0.613 4.963 4.350 0.000 0.000 0.264 253 E C -0.244 176.346 176.600 -0.016 0.000 0.973 253 E CA -0.974 55.386 56.400 -0.067 0.000 0.849 253 E CB 1.719 31.387 29.700 -0.055 0.000 1.198 253 E HN 0.475 nan 8.360 nan 0.000 0.407 254 D N 0.816 121.242 120.400 0.044 0.000 2.493 254 D HA -0.082 4.558 4.640 0.000 0.000 0.240 254 D C 0.046 176.350 176.300 0.007 0.000 1.142 254 D CA 0.237 54.257 54.000 0.034 0.000 0.872 254 D CB 0.954 41.792 40.800 0.065 0.000 1.173 254 D HN 0.394 nan 8.370 nan 0.000 0.467 255 Q N 2.558 122.331 119.800 -0.046 0.000 2.246 255 Q HA 0.007 4.347 4.340 0.000 0.000 0.202 255 Q C 1.403 177.330 176.000 -0.123 0.000 0.883 255 Q CA 0.116 55.889 55.803 -0.049 0.000 0.952 255 Q CB 0.515 29.230 28.738 -0.037 0.000 1.078 255 Q HN 0.629 nan 8.270 nan 0.000 0.493 256 Q N 0.753 120.432 119.800 -0.202 0.000 2.030 256 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 256 Q C 1.848 177.930 176.000 0.137 0.000 0.986 256 Q CA 1.639 57.292 55.803 -0.249 0.000 0.843 256 Q CB 0.016 28.584 28.738 -0.284 0.000 0.904 256 Q HN 0.440 nan 8.270 nan 0.000 0.420 257 E N 0.680 121.038 120.200 0.263 0.000 2.033 257 E HA -0.245 4.105 4.350 0.000 0.000 0.199 257 E C 1.803 178.521 176.600 0.197 0.000 1.011 257 E CA 1.339 57.936 56.400 0.327 0.000 0.815 257 E CB 0.037 29.965 29.700 0.379 0.000 0.755 257 E HN 0.280 nan 8.360 nan 0.000 0.451 258 N N 0.955 119.743 118.700 0.147 0.000 2.094 258 N HA -0.170 4.570 4.740 0.000 0.000 0.191 258 N C 1.451 177.025 175.510 0.107 0.000 1.023 258 N CA 1.626 54.745 53.050 0.115 0.000 0.857 258 N CB -0.508 38.034 38.487 0.092 0.000 1.013 258 N HN 0.259 nan 8.380 nan 0.000 0.426 259 D N 0.425 120.889 120.400 0.107 0.000 2.097 259 D HA -0.079 4.561 4.640 0.000 0.000 0.195 259 D C 2.005 178.420 176.300 0.192 0.000 0.989 259 D CA 0.375 54.466 54.000 0.151 0.000 0.827 259 D CB -0.284 40.619 40.800 0.171 0.000 0.966 259 D HN 0.044 nan 8.370 nan 0.000 0.456 260 L N 1.086 122.446 121.223 0.228 0.000 1.989 260 L HA -0.155 4.185 4.340 0.000 0.000 0.211 260 L C 2.099 179.010 176.870 0.068 0.000 1.071 260 L CA 1.654 56.583 54.840 0.148 0.000 0.749 260 L CB -0.852 41.286 42.059 0.131 0.000 0.890 260 L HN 0.040 nan 8.230 nan 0.000 0.431 261 K N -0.794 119.648 120.400 0.070 0.000 2.103 261 K HA -0.133 4.187 4.320 0.000 0.000 0.207 261 K C 1.826 178.454 176.600 0.046 0.000 1.048 261 K CA 1.394 57.711 56.287 0.049 0.000 0.930 261 K CB -0.279 32.263 32.500 0.069 0.000 0.716 261 K HN 0.325 nan 8.250 nan 0.000 0.444 262 A N 0.150 123.006 122.820 0.061 0.000 2.235 262 A HA 0.164 4.484 4.320 0.000 0.000 0.208 262 A C 1.381 178.989 177.584 0.040 0.000 1.172 262 A CA 0.908 52.976 52.037 0.052 0.000 0.786 262 A CB -0.263 18.775 19.000 0.063 0.000 0.804 262 A HN 0.438 nan 8.150 nan 0.000 0.479 263 G N -1.272 107.548 108.800 0.034 0.000 2.157 263 G HA2 -0.200 3.760 3.960 0.000 0.000 0.239 263 G HA3 -0.200 3.760 3.960 0.000 0.000 0.239 263 G C 0.194 175.098 174.900 0.007 0.000 0.982 263 G CA 0.263 45.369 45.100 0.010 0.000 0.650 263 G HN 0.425 nan 8.290 nan 0.000 0.527 267 D N 0.691 120.820 120.400 -0.452 0.000 2.340 267 D HA 0.268 4.908 4.640 0.000 0.000 0.220 267 D C 0.746 176.975 176.300 -0.117 0.000 1.039 267 D CA 0.153 54.033 54.000 -0.201 0.000 0.866 267 D CB -0.080 40.629 40.800 -0.151 0.000 0.913 267 D HN 0.322 nan 8.370 nan 0.000 0.523 268 A N 1.507 124.244 122.820 -0.138 0.000 2.425 268 A HA 0.385 4.705 4.320 0.000 0.000 0.242 268 A C -2.233 175.400 177.584 0.081 0.000 1.077 268 A CA -0.987 51.044 52.037 -0.010 0.000 0.781 268 A CB -0.331 18.687 19.000 0.030 0.000 1.020 268 A HN -0.004 nan 8.150 nan 0.000 0.494 269 P HA 0.239 nan 4.420 nan 0.000 0.262 269 P C 0.869 178.237 177.300 0.113 0.000 1.199 269 P CA 1.807 64.955 63.100 0.079 0.000 0.763 269 P CB 0.376 32.108 31.700 0.054 0.000 0.790 270 G N 2.904 111.774 108.800 0.116 0.000 2.203 270 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 270 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 270 G C 0.028 175.013 174.900 0.142 0.000 1.012 270 G CA -0.466 44.703 45.100 0.115 0.000 0.749 270 G HN 0.538 nan 8.290 nan 0.000 0.512 271 F N 0.956 120.926 119.950 0.034 0.000 2.543 271 F HA 0.426 4.953 4.527 -0.000 0.000 0.375 271 F C 1.510 177.338 175.800 0.048 0.000 1.075 271 F CA 1.234 59.253 58.000 0.033 0.000 1.225 271 F CB 0.623 39.629 39.000 0.011 0.000 1.099 271 F HN 0.942 nan 8.300 nan 0.000 0.561 272 G N 3.620 112.138 108.800 -0.470 0.000 2.195 272 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 272 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 272 G C 0.136 174.993 174.900 -0.073 0.000 0.984 272 G CA 0.061 44.989 45.100 -0.286 0.000 0.633 272 G HN 0.637 nan 8.290 nan 0.000 0.525 273 E N 1.128 121.322 120.200 -0.010 0.000 2.289 273 E HA 0.406 4.756 4.350 0.000 0.000 0.278 273 E C -0.273 176.382 176.600 0.092 0.000 1.032 273 E CA -0.486 55.953 56.400 0.066 0.000 0.854 273 E CB 0.807 30.560 29.700 0.088 0.000 1.046 273 E HN 0.272 nan 8.360 nan 0.000 0.409 274 D N 1.150 121.651 120.400 0.170 0.000 2.344 274 D HA 0.063 4.703 4.640 0.000 0.000 0.244 274 D C -0.776 175.663 176.300 0.232 0.000 1.134 274 D CA -0.130 54.013 54.000 0.237 0.000 0.930 274 D CB 0.953 41.955 40.800 0.337 0.000 1.175 274 D HN 0.114 nan 8.370 nan 0.000 0.437 275 S N 2.737 118.552 115.700 0.192 0.000 2.499 275 S HA 0.310 4.780 4.470 0.000 0.000 0.275 275 S C -2.120 172.335 174.600 -0.242 0.000 1.257 275 S CA -0.974 57.236 58.200 0.016 0.000 1.050 275 S CB 1.265 64.482 63.200 0.028 0.000 0.937 275 S HN 0.427 nan 8.310 nan 0.000 0.490 279 Y N 1.640 122.057 120.300 0.195 0.000 2.620 279 Y HA 0.420 4.970 4.550 0.000 0.000 0.330 279 Y C 1.457 177.447 175.900 0.150 0.000 1.186 279 Y CA 0.055 58.255 58.100 0.166 0.000 1.467 279 Y CB 0.220 38.755 38.460 0.127 0.000 1.262 279 Y HN 0.226 nan 8.280 nan 0.000 0.550 280 G N 3.167 112.153 108.800 0.310 0.000 2.559 280 G HA2 0.216 4.176 3.960 0.000 0.000 0.235 280 G HA3 0.216 4.176 3.960 0.000 0.000 0.235 280 G C -0.530 174.470 174.900 0.167 0.000 1.266 280 G CA -0.563 44.567 45.100 0.049 0.000 0.847 280 G HN 0.676 nan 8.290 nan 0.000 0.583 281 E N -0.341 119.846 120.200 -0.022 0.000 2.210 281 E HA 0.431 4.781 4.350 0.000 0.000 0.266 281 E C -0.852 175.892 176.600 0.239 0.000 0.883 281 E CA -0.724 55.760 56.400 0.141 0.000 0.761 281 E CB 2.572 32.331 29.700 0.098 0.000 1.156 281 E HN 0.217 nan 8.360 nan 0.000 0.412 282 V N 2.225 122.329 119.914 0.317 0.000 2.547 282 V HA 0.433 4.553 4.120 0.000 0.000 0.299 282 V C -0.237 176.017 176.094 0.266 0.000 1.040 282 V CA -0.493 62.014 62.300 0.344 0.000 0.913 282 V CB 1.943 33.883 31.823 0.196 0.000 0.992 282 V HN 0.722 nan 8.190 nan 0.000 0.449 283 T N 5.100 119.850 114.554 0.328 0.000 2.985 283 T HA 0.617 4.967 4.350 0.000 0.000 0.315 283 T C -1.032 173.976 174.700 0.513 0.000 1.001 283 T CA -0.393 61.911 62.100 0.341 0.000 1.016 283 T CB 0.427 69.455 68.868 0.266 0.000 0.993 283 T HN 0.721 nan 8.240 nan 0.000 0.454 284 Y N 0.748 121.210 120.300 0.269 0.000 2.689 284 Y HA 0.811 5.361 4.550 -0.000 0.000 0.333 284 Y C -1.029 174.749 175.900 -0.203 0.000 1.190 284 Y CA -1.796 56.357 58.100 0.089 0.000 1.063 284 Y CB 1.432 39.928 38.460 0.061 0.000 1.294 284 Y HN 0.525 nan 8.280 nan 0.000 0.466 285 R N 1.356 121.547 120.500 -0.515 0.000 2.534 285 R HA 0.534 4.874 4.340 0.000 0.000 0.301 285 R C -1.064 175.099 176.300 -0.228 0.000 0.961 285 R CA -0.850 54.815 56.100 -0.726 0.000 0.871 285 R CB 1.331 30.869 30.300 -1.270 0.000 1.170 285 R HN 0.861 nan 8.270 nan 0.000 0.446 286 N N 1.680 120.265 118.700 -0.192 0.000 2.290 286 N HA 0.058 4.798 4.740 0.000 0.000 0.269 286 N C 1.153 176.642 175.510 -0.035 0.000 1.295 286 N CA 0.055 53.116 53.050 0.020 0.000 0.932 286 N CB -0.168 38.333 38.487 0.022 0.000 1.128 286 N HN 0.699 nan 8.380 nan 0.000 0.532 287 G N -1.213 107.588 108.800 0.001 0.000 2.443 287 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 287 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 287 G C 1.033 175.912 174.900 -0.035 0.000 1.131 287 G CA 0.281 45.371 45.100 -0.016 0.000 0.775 287 G HN 0.638 nan 8.290 nan 0.000 0.547 288 N N 0.798 119.475 118.700 -0.038 0.000 2.459 288 N HA -0.011 4.729 4.740 0.000 0.000 0.181 288 N C 1.841 177.312 175.510 -0.065 0.000 1.046 288 N CA 1.122 54.148 53.050 -0.040 0.000 0.904 288 N CB 0.161 38.630 38.487 -0.030 0.000 0.964 288 N HN 0.451 nan 8.380 nan 0.000 0.444 289 G N 0.915 109.645 108.800 -0.116 0.000 2.175 289 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 289 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 289 G C -0.565 174.194 174.900 -0.236 0.000 0.982 289 G CA -0.191 44.804 45.100 -0.175 0.000 0.641 289 G HN 0.253 nan 8.290 nan 0.000 0.527 290 D N -0.067 120.220 120.400 -0.189 0.000 2.350 290 D HA 0.369 5.009 4.640 0.000 0.000 0.249 290 D C 0.267 176.403 176.300 -0.273 0.000 1.119 290 D CA 0.084 53.998 54.000 -0.143 0.000 0.886 290 D CB 0.571 41.323 40.800 -0.080 0.000 1.195 290 D HN 0.301 nan 8.370 nan 0.000 0.437 291 W N 1.609 122.840 121.300 -0.115 0.000 2.315 291 W HA 0.286 4.946 4.660 0.000 0.000 0.316 291 W C -0.008 176.374 176.519 -0.228 0.000 1.211 291 W CA -0.517 56.730 57.345 -0.163 0.000 1.201 291 W CB 0.757 30.161 29.460 -0.094 0.000 1.184 291 W HN 0.067 nan 8.180 nan 0.000 0.544 292 I N 3.730 124.205 120.570 -0.158 0.000 2.436 292 I HA 0.283 4.453 4.170 0.000 0.000 0.289 292 I C -0.556 175.492 176.117 -0.116 0.000 1.010 292 I CA -1.722 59.422 61.300 -0.261 0.000 1.098 292 I CB 1.547 39.151 38.000 -0.660 0.000 1.266 292 I HN 0.248 nan 8.210 nan 0.000 0.434 293 K N 5.331 125.719 120.400 -0.021 0.000 2.358 293 K HA 0.588 4.908 4.320 0.000 0.000 0.260 293 K C -0.690 175.929 176.600 0.031 0.000 0.956 293 K CA -0.407 55.901 56.287 0.036 0.000 0.834 293 K CB 1.842 34.367 32.500 0.041 0.000 1.102 293 K HN 0.419 nan 8.250 nan 0.000 0.431 294 K N 1.808 122.241 120.400 0.055 0.000 2.480 294 K HA 0.384 4.704 4.320 0.000 0.000 0.258 294 K C -0.889 175.774 176.600 0.104 0.000 0.990 294 K CA -0.976 55.343 56.287 0.054 0.000 0.857 294 K CB 2.424 34.923 32.500 -0.001 0.000 1.384 294 K HN 0.475 nan 8.250 nan 0.000 0.446 295 Q N 1.254 121.125 119.800 0.119 0.000 2.266 295 Q HA 0.456 4.796 4.340 0.000 0.000 0.261 295 Q C -0.672 175.410 176.000 0.137 0.000 0.985 295 Q CA -0.854 55.058 55.803 0.181 0.000 0.873 295 Q CB 1.605 30.489 28.738 0.244 0.000 1.306 295 Q HN 0.298 nan 8.270 nan 0.000 0.447 296 I N 2.740 123.406 120.570 0.160 0.000 2.354 296 I HA 0.153 4.323 4.170 0.000 0.000 0.286 296 I C 0.067 176.050 176.117 -0.224 0.000 1.007 296 I CA -0.738 60.585 61.300 0.038 0.000 1.167 296 I CB 1.056 39.136 38.000 0.132 0.000 1.320 296 I HN 0.417 nan 8.210 nan 0.000 0.458 297 K N 5.383 125.558 120.400 -0.376 0.000 2.367 297 K HA 0.011 4.331 4.320 0.000 0.000 0.275 297 K C -0.201 176.088 176.600 -0.518 0.000 1.125 297 K CA 0.281 56.107 56.287 -0.767 0.000 1.133 297 K CB 0.062 32.352 32.500 -0.350 0.000 0.875 297 K HN 0.550 nan 8.250 nan 0.000 0.467 298 T N 7.771 121.958 114.554 -0.612 0.000 2.831 298 T HA 0.072 4.422 4.350 0.000 0.000 0.291 298 T C -2.188 172.473 174.700 -0.065 0.000 0.981 298 T CA -0.768 61.248 62.100 -0.140 0.000 1.174 298 T CB 0.327 69.249 68.868 0.090 0.000 0.929 298 T HN 0.385 nan 8.240 nan 0.000 0.532 299 P HA 0.136 nan 4.420 nan 0.000 0.269 299 P C -0.332 176.993 177.300 0.042 0.000 1.209 299 P CA -0.523 62.576 63.100 -0.001 0.000 0.776 299 P CB 0.372 32.071 31.700 -0.002 0.000 0.876 300 V N 2.630 122.574 119.914 0.050 0.000 2.617 300 V HA 0.180 4.300 4.120 0.000 0.000 0.304 300 V C 1.322 177.459 176.094 0.072 0.000 1.040 300 V CA 0.408 62.746 62.300 0.063 0.000 1.149 300 V CB -0.246 31.621 31.823 0.073 0.000 0.914 300 V HN 0.748 nan 8.190 nan 0.000 0.487 301 G N 2.759 111.583 108.800 0.039 0.000 2.339 301 G HA2 0.505 4.465 3.960 0.000 0.000 0.287 301 G HA3 0.505 4.465 3.960 0.000 0.000 0.287 301 G C -0.695 174.215 174.900 0.016 0.000 1.163 301 G CA -0.087 45.021 45.100 0.013 0.000 0.872 301 G HN 0.797 nan 8.290 nan 0.000 0.464 302 D N 1.530 121.962 120.400 0.053 0.000 2.319 302 D HA 0.131 4.771 4.640 0.000 0.000 0.237 302 D C 0.212 176.532 176.300 0.033 0.000 1.353 302 D CA -0.709 53.366 54.000 0.125 0.000 0.992 302 D CB 0.408 41.304 40.800 0.160 0.000 1.368 302 D HN 0.230 nan 8.370 nan 0.000 0.564 303 Y N 1.915 122.162 120.300 -0.088 0.000 2.465 303 Y HA 0.060 4.610 4.550 -0.000 0.000 0.289 303 Y C 2.400 178.123 175.900 -0.297 0.000 1.150 303 Y CA 1.318 59.262 58.100 -0.261 0.000 1.293 303 Y CB -0.478 37.705 38.460 -0.461 0.000 0.977 303 Y HN 0.556 nan 8.280 nan 0.000 0.556 304 G N -0.292 108.414 108.800 -0.157 0.000 2.498 304 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 304 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 304 G C 1.800 176.760 174.900 0.100 0.000 1.119 304 G CA 0.249 45.448 45.100 0.164 0.000 0.766 304 G HN 0.334 nan 8.290 nan 0.000 0.552 305 R N -1.197 119.177 120.500 -0.210 0.000 2.237 305 R HA -0.023 4.317 4.340 0.000 0.000 0.219 305 R C 2.017 178.049 176.300 -0.447 0.000 1.080 305 R CA 0.618 56.430 56.100 -0.480 0.000 0.995 305 R CB -0.328 29.383 30.300 -0.983 0.000 0.875 305 R HN 0.531 nan 8.270 nan 0.000 0.462 306 Y N 0.064 120.173 120.300 -0.317 0.000 2.181 306 Y HA -0.274 4.276 4.550 0.000 0.000 0.288 306 Y C 1.461 177.361 175.900 0.000 0.000 1.146 306 Y CA 1.570 59.705 58.100 0.058 0.000 1.164 306 Y CB -0.167 38.379 38.460 0.144 0.000 0.982 306 Y HN -0.021 nan 8.280 nan 0.000 0.515 307 Y N 0.235 120.687 120.300 0.254 0.000 2.439 307 Y HA -0.166 4.384 4.550 0.000 0.000 0.292 307 Y C 2.133 178.102 175.900 0.115 0.000 1.130 307 Y CA 1.250 59.474 58.100 0.207 0.000 1.254 307 Y CB -0.226 38.393 38.460 0.264 0.000 1.000 307 Y HN 0.201 nan 8.280 nan 0.000 0.554 308 D N -0.391 120.111 120.400 0.169 0.000 2.149 308 D HA -0.117 4.523 4.640 0.000 0.000 0.201 308 D C 2.256 178.627 176.300 0.117 0.000 0.972 308 D CA 1.256 55.331 54.000 0.125 0.000 0.835 308 D CB -0.290 40.530 40.800 0.033 0.000 0.966 308 D HN 0.332 nan 8.370 nan 0.000 0.476 309 A N 0.801 123.626 122.820 0.009 0.000 1.898 309 A HA -0.110 4.210 4.320 0.000 0.000 0.216 309 A C 2.534 180.088 177.584 -0.049 0.000 1.181 309 A CA 1.013 53.036 52.037 -0.023 0.000 0.620 309 A CB -0.706 18.259 19.000 -0.058 0.000 0.819 309 A HN 0.123 nan 8.150 nan 0.000 0.442 310 V N -1.257 118.596 119.914 -0.102 0.000 2.343 310 V HA -0.285 3.835 4.120 0.000 0.000 0.247 310 V C 2.345 178.455 176.094 0.027 0.000 1.051 310 V CA 2.116 64.370 62.300 -0.078 0.000 1.036 310 V CB -1.057 30.715 31.823 -0.086 0.000 0.654 310 V HN 0.720 nan 8.190 nan 0.000 0.451 311 Y N 1.440 121.750 120.300 0.017 0.000 2.128 311 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 311 Y C 2.616 178.524 175.900 0.013 0.000 1.154 311 Y CA 2.054 60.176 58.100 0.037 0.000 1.149 311 Y CB -0.170 38.326 38.460 0.060 0.000 0.976 311 Y HN 0.239 nan 8.280 nan 0.000 0.505 312 E N -0.546 119.658 120.200 0.006 0.000 2.153 312 E HA -0.155 4.195 4.350 0.000 0.000 0.194 312 E C 2.190 178.715 176.600 -0.126 0.000 0.988 312 E CA 1.665 58.022 56.400 -0.071 0.000 0.811 312 E CB -0.581 29.143 29.700 0.042 0.000 0.746 312 E HN 0.516 nan 8.360 nan 0.000 0.466 313 T N 1.617 116.113 114.554 -0.096 0.000 2.770 313 T HA -0.022 4.328 4.350 0.000 0.000 0.263 313 T C 2.137 176.771 174.700 -0.110 0.000 1.039 313 T CA 0.685 62.734 62.100 -0.086 0.000 1.142 313 T CB -0.119 68.710 68.868 -0.066 0.000 0.868 313 T HN 0.059 nan 8.240 nan 0.000 0.435 314 L N 0.263 121.403 121.223 -0.138 0.000 2.007 314 L HA -0.014 4.326 4.340 0.000 0.000 0.205 314 L C 2.669 179.423 176.870 -0.194 0.000 1.073 314 L CA 1.192 55.950 54.840 -0.137 0.000 0.744 314 L CB -0.472 41.523 42.059 -0.106 0.000 0.898 314 L HN 0.117 nan 8.230 nan 0.000 0.435 315 K N 0.551 120.735 120.400 -0.361 0.000 1.984 315 K HA -0.044 4.276 4.320 0.000 0.000 0.209 315 K C 0.849 177.303 176.600 -0.243 0.000 1.046 315 K CA 1.244 57.304 56.287 -0.378 0.000 0.934 315 K CB -0.156 31.873 32.500 -0.786 0.000 0.717 315 K HN 0.359 nan 8.250 nan 0.000 0.438 316 N N -2.292 116.258 118.700 -0.249 0.000 2.593 316 N HA 0.288 5.028 4.740 0.000 0.000 0.304 316 N C 0.325 175.775 175.510 -0.099 0.000 1.296 316 N CA -0.147 52.826 53.050 -0.128 0.000 0.950 316 N CB 0.602 39.035 38.487 -0.089 0.000 1.127 316 N HN 0.191 nan 8.380 nan 0.000 0.587 317 G N -0.982 107.781 108.800 -0.062 0.000 3.707 317 G HA2 0.402 4.362 3.960 0.000 0.000 0.286 317 G HA3 0.402 4.362 3.960 0.000 0.000 0.286 317 G C 0.016 174.892 174.900 -0.040 0.000 1.112 317 G CA -0.279 44.791 45.100 -0.050 0.000 0.861 317 G HN 0.639 nan 8.290 nan 0.000 0.534 318 A N 1.054 123.849 122.820 -0.043 0.000 2.520 318 A HA 0.489 4.809 4.320 0.000 0.000 0.235 318 A C -2.051 175.516 177.584 -0.029 0.000 1.065 318 A CA -0.543 51.476 52.037 -0.029 0.000 0.764 318 A CB 0.164 19.151 19.000 -0.021 0.000 1.002 318 A HN 0.222 nan 8.150 nan 0.000 0.502 319 P HA 0.157 nan 4.420 nan 0.000 0.271 319 P C -0.460 176.825 177.300 -0.025 0.000 1.216 319 P CA -0.165 62.922 63.100 -0.021 0.000 0.776 319 P CB 0.495 32.183 31.700 -0.020 0.000 0.881 320 Q N 2.514 122.300 119.800 -0.024 0.000 2.364 320 Q HA 0.060 4.400 4.340 0.000 0.000 0.267 320 Q C 0.543 176.522 176.000 -0.036 0.000 0.999 320 Q CA -0.528 55.255 55.803 -0.034 0.000 0.886 320 Q CB 0.412 29.143 28.738 -0.011 0.000 1.243 320 Q HN 0.229 nan 8.270 nan 0.000 0.415 321 L N 3.578 124.762 121.223 -0.065 0.000 1.970 321 L HA -0.087 4.253 4.340 0.000 0.000 0.212 321 L C 0.360 177.212 176.870 -0.029 0.000 1.071 321 L CA 1.699 56.510 54.840 -0.048 0.000 0.751 321 L CB 0.048 42.052 42.059 -0.093 0.000 0.889 321 L HN 0.628 nan 8.230 nan 0.000 0.432 322 V N 0.855 120.764 119.914 -0.009 0.000 2.350 322 V HA 0.318 4.438 4.120 0.000 0.000 0.276 322 V C 0.380 176.482 176.094 0.013 0.000 1.028 322 V CA -0.175 62.129 62.300 0.006 0.000 0.860 322 V CB 0.503 32.358 31.823 0.054 0.000 0.990 322 V HN 0.534 nan 8.190 nan 0.000 0.453 323 T N 1.601 116.136 114.554 -0.033 0.000 2.874 323 T HA 0.311 4.661 4.350 0.000 0.000 0.281 323 T C 1.103 175.700 174.700 -0.170 0.000 0.994 323 T CA -0.277 61.789 62.100 -0.057 0.000 1.015 323 T CB 1.349 70.170 68.868 -0.078 0.000 1.028 323 T HN 0.648 nan 8.240 nan 0.000 0.523 324 K N 0.911 121.132 120.400 -0.300 0.000 2.057 324 K HA -0.202 4.118 4.320 0.000 0.000 0.207 324 K C 1.894 178.109 176.600 -0.643 0.000 1.049 324 K CA 2.252 57.994 56.287 -0.908 0.000 0.931 324 K CB -0.570 31.500 32.500 -0.716 0.000 0.714 324 K HN 0.833 nan 8.250 nan 0.000 0.440 325 E N 0.814 120.816 120.200 -0.331 0.000 2.077 325 E HA -0.233 4.117 4.350 0.000 0.000 0.193 325 E C 2.140 178.630 176.600 -0.184 0.000 0.989 325 E CA 1.536 57.806 56.400 -0.217 0.000 0.800 325 E CB -0.463 29.162 29.700 -0.125 0.000 0.746 325 E HN 0.530 nan 8.360 nan 0.000 0.452 326 Q N 0.611 120.312 119.800 -0.163 0.000 2.050 326 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 326 Q C 2.416 178.324 176.000 -0.153 0.000 0.980 326 Q CA 1.594 57.324 55.803 -0.121 0.000 0.840 326 Q CB -0.332 28.349 28.738 -0.095 0.000 0.898 326 Q HN 0.446 nan 8.270 nan 0.000 0.424 327 A N 0.927 123.616 122.820 -0.218 0.000 1.902 327 A HA -0.147 4.173 4.320 0.000 0.000 0.217 327 A C 2.062 179.525 177.584 -0.201 0.000 1.181 327 A CA 1.149 53.048 52.037 -0.230 0.000 0.623 327 A CB -0.642 18.209 19.000 -0.249 0.000 0.818 327 A HN 0.284 nan 8.150 nan 0.000 0.443 328 L N -0.994 120.077 121.223 -0.253 0.000 2.156 328 L HA -0.101 4.239 4.340 0.000 0.000 0.208 328 L C 2.624 179.447 176.870 -0.078 0.000 1.095 328 L CA 1.512 56.267 54.840 -0.141 0.000 0.770 328 L CB -0.829 41.122 42.059 -0.180 0.000 0.914 328 L HN 0.318 nan 8.230 nan 0.000 0.439 329 T N -0.734 113.768 114.554 -0.087 0.000 2.821 329 T HA -0.146 4.204 4.350 0.000 0.000 0.267 329 T C 1.792 176.470 174.700 -0.037 0.000 1.046 329 T CA 1.061 63.136 62.100 -0.040 0.000 1.139 329 T CB -0.192 68.655 68.868 -0.035 0.000 0.871 329 T HN 0.321 nan 8.240 nan 0.000 0.454 330 N N 0.606 119.262 118.700 -0.073 0.000 2.106 330 N HA -0.065 4.675 4.740 0.000 0.000 0.188 330 N C 1.782 177.222 175.510 -0.117 0.000 1.029 330 N CA 1.079 54.068 53.050 -0.101 0.000 0.848 330 N CB -0.091 38.315 38.487 -0.136 0.000 1.007 330 N HN 0.208 nan 8.380 nan 0.000 0.423 331 I N 1.953 122.472 120.570 -0.084 0.000 2.226 331 I HA -0.206 3.964 4.170 0.000 0.000 0.245 331 I C 2.478 178.570 176.117 -0.041 0.000 1.100 331 I CA 1.073 62.337 61.300 -0.060 0.000 1.374 331 I CB -0.562 37.460 38.000 0.037 0.000 1.057 331 I HN 0.243 nan 8.210 nan 0.000 0.413 332 E N 0.960 121.154 120.200 -0.011 0.000 2.038 332 E HA -0.242 4.108 4.350 0.000 0.000 0.195 332 E C 2.398 178.983 176.600 -0.025 0.000 1.000 332 E CA 1.672 58.075 56.400 0.005 0.000 0.803 332 E CB -0.175 29.561 29.700 0.060 0.000 0.750 332 E HN 0.451 nan 8.360 nan 0.000 0.448 333 I N 0.730 121.318 120.570 0.029 0.000 2.163 333 I HA -0.287 3.883 4.170 0.000 0.000 0.243 333 I C 2.620 178.821 176.117 0.139 0.000 1.085 333 I CA 0.612 61.983 61.300 0.118 0.000 1.347 333 I CB -0.290 37.792 38.000 0.135 0.000 1.044 333 I HN 0.253 nan 8.210 nan 0.000 0.408 334 L N 0.932 122.142 121.223 -0.020 0.000 1.990 334 L HA -0.271 4.069 4.340 0.000 0.000 0.213 334 L C 2.435 179.358 176.870 0.089 0.000 1.072 334 L CA 2.016 56.768 54.840 -0.146 0.000 0.755 334 L CB -0.624 41.115 42.059 -0.535 0.000 0.889 334 L HN 0.222 nan 8.230 nan 0.000 0.432 335 E N -0.930 119.303 120.200 0.054 0.000 2.106 335 E HA -0.178 4.172 4.350 0.000 0.000 0.192 335 E C 2.138 178.743 176.600 0.007 0.000 0.984 335 E CA 0.949 57.437 56.400 0.147 0.000 0.806 335 E CB -0.290 29.454 29.700 0.074 0.000 0.750 335 E HN 0.642 nan 8.360 nan 0.000 0.458 336 A N 1.244 123.932 122.820 -0.219 0.000 1.972 336 A HA -0.111 4.209 4.320 0.000 0.000 0.219 336 A C 2.408 179.630 177.584 -0.603 0.000 1.169 336 A CA 1.533 53.266 52.037 -0.507 0.000 0.635 336 A CB -1.059 17.226 19.000 -1.191 0.000 0.810 336 A HN 0.361 nan 8.150 nan 0.000 0.446 337 G N -1.868 106.387 108.800 -0.909 0.000 2.501 337 G HA2 -0.118 3.842 3.960 0.000 0.000 0.220 337 G HA3 -0.118 3.842 3.960 0.000 0.000 0.220 337 G C 0.922 175.120 174.900 -1.170 0.000 1.114 337 G CA 0.991 44.947 45.100 -1.907 0.000 0.757 337 G HN 0.496 nan 8.290 nan 0.000 0.559 338 F N -1.005 118.745 119.950 -0.334 0.000 2.661 338 F HA 0.373 4.900 4.527 -0.000 0.000 0.306 338 F C 1.809 177.531 175.800 -0.130 0.000 1.094 338 F CA -0.708 57.192 58.000 -0.166 0.000 1.254 338 F CB 0.395 39.362 39.000 -0.055 0.000 1.040 338 F HN 0.032 nan 8.300 nan 0.000 0.562 339 L N 0.169 121.360 121.223 -0.053 0.000 2.017 339 L HA -0.024 4.316 4.340 0.000 0.000 0.208 339 L C 0.626 177.499 176.870 0.005 0.000 1.073 339 L CA 1.865 56.694 54.840 -0.018 0.000 0.745 339 L CB -0.291 41.741 42.059 -0.045 0.000 0.894 339 L HN -0.035 nan 8.230 nan 0.000 0.432 340 N N -1.069 117.619 118.700 -0.019 0.000 2.312 340 N HA 0.390 5.130 4.740 0.000 0.000 0.296 340 N C -2.593 172.905 175.510 -0.019 0.000 1.193 340 N CA -1.449 51.604 53.050 0.005 0.000 0.773 340 N CB 1.206 39.714 38.487 0.035 0.000 1.435 340 N HN -0.145 nan 8.380 nan 0.000 0.484 341 P HA 0.004 nan 4.420 nan 0.000 0.265 341 P C -0.154 177.138 177.300 -0.013 0.000 1.193 341 P CA 0.154 63.254 63.100 -0.001 0.000 0.765 341 P CB 0.489 32.197 31.700 0.014 0.000 0.823 342 S N 3.183 118.864 115.700 -0.031 0.000 2.564 342 S HA 0.352 4.822 4.470 0.000 0.000 0.278 342 S C -2.085 172.521 174.600 0.011 0.000 1.333 342 S CA -1.038 57.149 58.200 -0.022 0.000 1.048 342 S CB -0.589 62.582 63.200 -0.047 0.000 0.900 342 S HN 0.202 nan 8.310 nan 0.000 0.505 343 P HA 0.412 nan 4.420 nan 0.000 0.278 343 P C -1.160 176.172 177.300 0.054 0.000 1.238 343 P CA -0.455 62.670 63.100 0.042 0.000 0.794 343 P CB 1.214 32.940 31.700 0.043 0.000 0.955 344 S N 0.196 115.953 115.700 0.096 0.000 2.625 344 S HA 0.714 5.184 4.470 0.000 0.000 0.271 344 S C -1.159 173.541 174.600 0.167 0.000 1.161 344 S CA -0.731 57.543 58.200 0.124 0.000 0.820 344 S CB 1.010 64.284 63.200 0.124 0.000 1.137 344 S HN 0.115 nan 8.310 nan 0.000 0.470 345 V N 1.854 121.860 119.914 0.154 0.000 2.656 345 V HA 0.682 4.802 4.120 0.000 0.000 0.307 345 V C -1.578 174.650 176.094 0.224 0.000 1.051 345 V CA -0.587 61.785 62.300 0.120 0.000 0.893 345 V CB 1.512 33.360 31.823 0.041 0.000 0.999 345 V HN 0.937 nan 8.190 nan 0.000 0.426 346 Y N 3.298 123.636 120.300 0.064 0.000 2.421 346 Y HA 0.530 5.080 4.550 0.000 0.000 0.339 346 Y C -0.609 175.324 175.900 0.054 0.000 0.996 346 Y CA -0.748 57.421 58.100 0.115 0.000 1.046 346 Y CB 1.457 40.071 38.460 0.257 0.000 1.226 346 Y HN 0.766 nan 8.280 nan 0.000 0.445 347 H N 7.189 125.779 119.070 -0.800 0.000 2.552 347 H HA 0.308 4.864 4.556 0.000 0.000 0.311 347 H C -0.667 174.057 175.328 -1.006 0.000 1.071 347 H CA -0.310 55.340 56.048 -0.664 0.000 1.307 347 H CB 1.021 30.563 29.762 -0.366 0.000 1.416 347 H HN 0.695 nan 8.280 nan 0.000 0.464 348 L N 4.132 124.976 121.223 -0.631 0.000 2.483 348 L HA -0.020 4.320 4.340 0.000 0.000 0.276 348 L C 0.849 177.706 176.870 -0.021 0.000 1.213 348 L CA 0.148 54.850 54.840 -0.229 0.000 0.843 348 L CB 0.261 42.243 42.059 -0.128 0.000 1.107 348 L HN 0.535 nan 8.230 nan 0.000 0.487 349 K N 2.485 122.921 120.400 0.061 0.000 2.414 349 K HA 0.216 4.536 4.320 0.000 0.000 0.272 349 K C 0.200 176.833 176.600 0.056 0.000 0.993 349 K CA -0.029 56.301 56.287 0.071 0.000 0.964 349 K CB 0.553 33.103 32.500 0.084 0.000 0.925 349 K HN 0.509 nan 8.250 nan 0.000 0.487 350 E N 0.000 120.229 120.200 0.048 0.000 2.725 350 E HA 0.000 4.350 4.350 0.000 0.000 0.291 350 E CA 0.000 56.422 56.400 0.037 0.000 0.976 350 E CB 0.000 29.717 29.700 0.028 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440