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 3hsz_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGAMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.444 174.700 -0.426 0.000 1.109 1 T CA 0.000 61.923 62.100 -0.295 0.000 1.349 1 T CB 0.000 68.614 68.868 -0.423 0.000 0.612 2 V N 2.383 122.051 119.914 -0.409 0.000 2.385 2 V HA 0.689 4.808 4.120 -0.003 0.000 0.269 2 V C 0.613 176.324 176.094 -0.639 0.000 1.043 2 V CA -0.422 61.570 62.300 -0.513 0.000 0.906 2 V CB 0.727 32.273 31.823 -0.462 0.000 0.995 2 V HN 1.103 nan 8.190 nan 0.000 0.467 3 A N 5.224 127.650 122.820 -0.656 0.000 2.312 3 A HA 0.809 5.127 4.320 -0.003 0.000 0.328 3 A C -1.181 176.105 177.584 -0.498 0.000 1.158 3 A CA -0.417 51.333 52.037 -0.479 0.000 0.821 3 A CB 0.582 19.399 19.000 -0.304 0.000 1.170 3 A HN 0.713 nan 8.150 nan 0.000 0.490 4 Y N 1.222 121.481 120.300 -0.067 0.000 2.328 4 Y HA 0.546 5.094 4.550 -0.003 0.000 0.337 4 Y C -0.031 175.870 175.900 0.002 0.000 0.966 4 Y CA -0.283 57.791 58.100 -0.044 0.000 1.136 4 Y CB 1.555 39.977 38.460 -0.064 0.000 1.170 4 Y HN 0.463 nan 8.280 nan 0.000 0.470 5 I N 3.274 123.921 120.570 0.129 0.000 2.406 5 I HA 0.612 4.780 4.170 -0.003 0.000 0.290 5 I C -0.214 175.956 176.117 0.089 0.000 0.999 5 I CA -1.007 60.352 61.300 0.098 0.000 1.124 5 I CB 1.645 39.684 38.000 0.066 0.000 1.289 5 I HN 0.666 nan 8.210 nan 0.000 0.441 6 A N 7.790 130.647 122.820 0.062 0.000 2.331 6 A HA 0.752 5.071 4.320 -0.003 0.000 0.283 6 A C -0.429 177.177 177.584 0.038 0.000 1.142 6 A CA -0.315 51.744 52.037 0.036 0.000 0.812 6 A CB 0.306 19.291 19.000 -0.025 0.000 1.074 6 A HN 0.674 nan 8.150 nan 0.000 0.497 7 I N 1.942 122.537 120.570 0.042 0.000 2.404 7 I HA 0.597 4.765 4.170 -0.003 0.000 0.293 7 I C 0.591 176.719 176.117 0.018 0.000 0.992 7 I CA -0.387 60.925 61.300 0.021 0.000 1.149 7 I CB 2.266 40.266 38.000 -0.001 0.000 1.315 7 I HN 0.706 nan 8.210 nan 0.000 0.446 8 G N 3.044 111.863 108.800 0.032 0.000 2.662 8 G HA2 0.588 4.546 3.960 -0.003 0.000 0.302 8 G HA3 0.588 4.546 3.960 -0.003 0.000 0.302 8 G C -1.428 173.520 174.900 0.082 0.000 1.389 8 G CA -0.309 44.850 45.100 0.098 0.000 0.998 8 G HN 0.524 nan 8.290 nan 0.000 0.502 9 S N -0.004 115.704 115.700 0.012 0.000 2.740 9 S HA 0.739 5.207 4.470 -0.003 0.000 0.300 9 S C 0.034 174.404 174.600 -0.383 0.000 1.147 9 S CA -0.579 57.527 58.200 -0.156 0.000 0.871 9 S CB 2.065 65.116 63.200 -0.249 0.000 1.173 9 S HN 0.694 nan 8.310 nan 0.000 0.510 10 N N -0.197 118.250 118.700 -0.422 0.000 1.844 10 N HA 0.131 4.870 4.740 -0.003 0.000 0.232 10 N C -1.006 174.338 175.510 -0.277 0.000 1.452 10 N CA -0.006 52.707 53.050 -0.562 0.000 0.701 10 N CB -0.201 37.659 38.487 -1.044 0.000 1.038 10 N HN 0.569 nan 8.380 nan 0.000 0.573 11 L N 0.691 121.795 121.223 -0.199 0.000 2.334 11 L HA 0.780 5.118 4.340 -0.003 0.000 0.275 11 L C 1.269 178.091 176.870 -0.081 0.000 1.036 11 L CA 0.418 55.185 54.840 -0.121 0.000 0.807 11 L CB 1.189 43.186 42.059 -0.103 0.000 1.231 11 L HN 0.215 nan 8.230 nan 0.000 0.438 12 A N 3.082 125.872 122.820 -0.050 0.000 5.228 12 A HA -0.328 3.990 4.320 -0.003 0.000 0.354 12 A C 0.807 178.388 177.584 -0.006 0.000 1.628 12 A CA 1.858 53.880 52.037 -0.025 0.000 0.701 12 A CB -2.052 16.931 19.000 -0.028 0.000 1.503 12 A HN 0.808 nan 8.150 nan 0.000 0.412 13 S N 2.135 117.827 115.700 -0.013 0.000 2.543 13 S HA 0.505 4.974 4.470 -0.003 0.000 0.299 13 S C -1.675 172.891 174.600 -0.058 0.000 1.125 13 S CA -0.432 57.771 58.200 0.006 0.000 1.098 13 S CB 1.236 64.445 63.200 0.016 0.000 1.063 13 S HN 0.527 nan 8.310 nan 0.000 0.493 14 P HA -0.164 nan 4.420 nan 0.000 0.221 14 P C 1.093 178.165 177.300 -0.381 0.000 1.141 14 P CA 0.988 63.904 63.100 -0.307 0.000 0.794 14 P CB 0.105 31.483 31.700 -0.536 0.000 0.764 15 L N -0.322 120.762 121.223 -0.232 0.000 1.993 15 L HA -0.094 4.244 4.340 -0.003 0.000 0.206 15 L C 2.679 179.469 176.870 -0.134 0.000 1.074 15 L CA 1.455 56.180 54.840 -0.192 0.000 0.746 15 L CB -1.189 40.855 42.059 -0.024 0.000 0.896 15 L HN -0.079 nan 8.230 nan 0.000 0.435 16 E N 0.228 120.384 120.200 -0.074 0.000 2.130 16 E HA -0.225 4.123 4.350 -0.003 0.000 0.196 16 E C 2.208 178.765 176.600 -0.073 0.000 0.998 16 E CA 1.115 57.485 56.400 -0.051 0.000 0.806 16 E CB -0.240 29.442 29.700 -0.030 0.000 0.738 16 E HN 0.467 nan 8.360 nan 0.000 0.459 17 Q N 0.071 119.808 119.800 -0.105 0.000 2.079 17 Q HA -0.047 4.292 4.340 -0.003 0.000 0.200 17 Q C 2.472 178.393 176.000 -0.131 0.000 0.974 17 Q CA 0.756 56.495 55.803 -0.108 0.000 0.840 17 Q CB -0.554 28.111 28.738 -0.122 0.000 0.898 17 Q HN 0.197 nan 8.270 nan 0.000 0.430 18 V N 1.913 121.700 119.914 -0.211 0.000 2.346 18 V HA -0.157 3.961 4.120 -0.003 0.000 0.244 18 V C 1.898 177.905 176.094 -0.146 0.000 1.037 18 V CA 1.383 63.529 62.300 -0.256 0.000 1.029 18 V CB -0.499 31.003 31.823 -0.535 0.000 0.663 18 V HN 0.296 nan 8.190 nan 0.000 0.454 19 N N 0.776 119.414 118.700 -0.103 0.000 2.166 19 N HA -0.114 4.624 4.740 -0.003 0.000 0.186 19 N C 1.849 177.360 175.510 0.001 0.000 1.019 19 N CA 1.632 54.685 53.050 0.005 0.000 0.856 19 N CB -0.403 38.106 38.487 0.037 0.000 0.993 19 N HN 0.485 nan 8.380 nan 0.000 0.426 20 A N 0.750 123.557 122.820 -0.022 0.000 1.930 20 A HA 0.075 4.393 4.320 -0.003 0.000 0.217 20 A C 2.337 179.916 177.584 -0.009 0.000 1.175 20 A CA 1.706 53.736 52.037 -0.012 0.000 0.627 20 A CB -0.648 18.341 19.000 -0.019 0.000 0.815 20 A HN 0.304 nan 8.150 nan 0.000 0.443 21 A N -0.180 122.627 122.820 -0.022 0.000 1.898 21 A HA -0.009 4.309 4.320 -0.003 0.000 0.216 21 A C 2.147 179.735 177.584 0.006 0.000 1.181 21 A CA 1.390 53.421 52.037 -0.011 0.000 0.620 21 A CB -0.570 18.413 19.000 -0.028 0.000 0.819 21 A HN 0.462 nan 8.150 nan 0.000 0.442 22 L N -0.479 120.752 121.223 0.014 0.000 2.046 22 L HA -0.226 4.112 4.340 -0.003 0.000 0.208 22 L C 2.653 179.539 176.870 0.027 0.000 1.077 22 L CA 2.010 56.871 54.840 0.036 0.000 0.747 22 L CB -0.425 41.678 42.059 0.072 0.000 0.896 22 L HN 0.503 nan 8.230 nan 0.000 0.432 23 K N 0.442 120.855 120.400 0.022 0.000 2.032 23 K HA -0.226 4.093 4.320 -0.003 0.000 0.209 23 K C 2.122 178.730 176.600 0.013 0.000 1.048 23 K CA 1.532 57.829 56.287 0.017 0.000 0.927 23 K CB -0.129 32.380 32.500 0.014 0.000 0.712 23 K HN 0.267 nan 8.250 nan 0.000 0.441 24 A N 1.453 124.281 122.820 0.013 0.000 1.902 24 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 24 A C 2.161 179.752 177.584 0.011 0.000 1.181 24 A CA 1.378 53.425 52.037 0.016 0.000 0.623 24 A CB -0.636 18.378 19.000 0.023 0.000 0.818 24 A HN 0.351 nan 8.150 nan 0.000 0.443 25 L N -0.725 120.505 121.223 0.011 0.000 2.042 25 L HA -0.159 4.179 4.340 -0.003 0.000 0.210 25 L C 2.705 179.565 176.870 -0.016 0.000 1.076 25 L CA 1.159 55.999 54.840 0.001 0.000 0.749 25 L CB -0.706 41.358 42.059 0.008 0.000 0.893 25 L HN 0.506 nan 8.230 nan 0.000 0.432 26 G N -1.267 107.530 108.800 -0.004 0.000 2.598 26 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.215 26 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.215 26 G C 0.933 175.828 174.900 -0.008 0.000 1.131 26 G CA 0.394 45.494 45.100 -0.001 0.000 0.785 26 G HN 0.291 nan 8.290 nan 0.000 0.539 27 D N 0.060 120.450 120.400 -0.016 0.000 2.349 27 D HA 0.132 4.770 4.640 -0.003 0.000 0.214 27 D C 1.082 177.345 176.300 -0.062 0.000 1.063 27 D CA -0.284 53.703 54.000 -0.022 0.000 0.847 27 D CB 0.409 41.207 40.800 -0.004 0.000 0.933 27 D HN 0.266 nan 8.370 nan 0.000 0.513 28 I N 2.653 123.157 120.570 -0.110 0.000 2.683 28 I HA 0.007 4.175 4.170 -0.003 0.000 0.286 28 I C -1.910 174.071 176.117 -0.226 0.000 1.175 28 I CA -1.376 59.759 61.300 -0.274 0.000 1.429 28 I CB 0.356 38.182 38.000 -0.290 0.000 1.371 28 I HN -0.283 nan 8.210 nan 0.000 0.569 29 P HA 0.003 nan 4.420 nan 0.000 0.268 29 P C -0.213 177.038 177.300 -0.081 0.000 1.208 29 P CA -0.014 63.017 63.100 -0.115 0.000 0.777 29 P CB 0.304 31.969 31.700 -0.057 0.000 0.875 30 E N -1.568 118.617 120.200 -0.024 0.000 2.722 30 E HA -0.167 4.181 4.350 -0.003 0.000 0.265 30 E C -0.577 176.022 176.600 -0.001 0.000 1.081 30 E CA 0.683 57.084 56.400 0.001 0.000 0.781 30 E CB -1.726 27.982 29.700 0.014 0.000 1.372 30 E HN 0.396 nan 8.360 nan 0.000 0.423 31 S N -0.400 115.296 115.700 -0.007 0.000 2.579 31 S HA 0.578 5.047 4.470 -0.003 0.000 0.272 31 S C -0.760 173.866 174.600 0.043 0.000 1.141 31 S CA -0.958 57.222 58.200 -0.033 0.000 0.843 31 S CB 1.993 65.139 63.200 -0.089 0.000 1.122 31 S HN 0.383 nan 8.310 nan 0.000 0.468 32 H N -0.528 118.500 119.070 -0.071 0.000 3.012 32 H HA 0.535 5.089 4.556 -0.003 0.000 0.367 32 H C -1.584 173.703 175.328 -0.068 0.000 1.211 32 H CA -0.925 55.086 56.048 -0.062 0.000 1.139 32 H CB 0.496 30.227 29.762 -0.052 0.000 1.838 32 H HN 0.514 nan 8.280 nan 0.000 0.550 33 I N 3.043 123.615 120.570 0.003 0.000 2.471 33 I HA -0.063 4.106 4.170 -0.003 0.000 0.286 33 I C 1.368 177.486 176.117 0.002 0.000 1.079 33 I CA -0.149 61.123 61.300 -0.046 0.000 1.398 33 I CB 0.917 38.916 38.000 -0.001 0.000 1.403 33 I HN 0.485 nan 8.210 nan 0.000 0.530 34 L N 5.052 126.222 121.223 -0.089 0.000 2.145 34 L HA 0.100 4.438 4.340 -0.003 0.000 0.201 34 L C 0.407 177.274 176.870 -0.005 0.000 1.075 34 L CA 1.069 55.889 54.840 -0.033 0.000 0.773 34 L CB -0.112 41.881 42.059 -0.111 0.000 0.936 34 L HN 0.621 nan 8.230 nan 0.000 0.451 35 T N -0.913 113.631 114.554 -0.017 0.000 2.932 35 T HA 0.548 4.896 4.350 -0.003 0.000 0.318 35 T C -0.919 173.795 174.700 0.024 0.000 1.265 35 T CA -0.440 61.665 62.100 0.008 0.000 1.036 35 T CB 2.901 71.783 68.868 0.023 0.000 1.209 35 T HN -0.308 nan 8.240 nan 0.000 0.484 36 V N 2.288 122.218 119.914 0.026 0.000 2.588 36 V HA 0.644 4.762 4.120 -0.003 0.000 0.304 36 V C 0.571 176.690 176.094 0.042 0.000 1.042 36 V CA -0.954 61.376 62.300 0.050 0.000 0.877 36 V CB 2.040 33.890 31.823 0.046 0.000 0.996 36 V HN 1.148 nan 8.190 nan 0.000 0.425 37 S N 3.527 119.290 115.700 0.105 0.000 2.617 37 S HA 0.350 4.818 4.470 -0.003 0.000 0.259 37 S C 0.454 175.077 174.600 0.038 0.000 1.301 37 S CA -0.401 57.880 58.200 0.134 0.000 0.984 37 S CB 0.743 64.106 63.200 0.272 0.000 0.954 37 S HN 0.681 nan 8.310 nan 0.000 0.572 38 S N 0.597 116.306 115.700 0.015 0.000 2.580 38 S HA 0.328 4.797 4.470 -0.003 0.000 0.266 38 S C -0.423 174.122 174.600 -0.091 0.000 1.354 38 S CA -0.166 57.898 58.200 -0.228 0.000 1.008 38 S CB -0.351 62.620 63.200 -0.380 0.000 0.898 38 S HN 0.484 nan 8.310 nan 0.000 0.555 39 F N 1.457 121.303 119.950 -0.174 0.000 2.410 39 F HA 0.439 4.964 4.527 -0.003 0.000 0.348 39 F C 0.078 175.793 175.800 -0.142 0.000 1.106 39 F CA -1.200 56.756 58.000 -0.072 0.000 1.163 39 F CB -0.175 38.793 39.000 -0.053 0.000 1.129 39 F HN 0.402 nan 8.300 nan 0.000 0.516 40 Y N 1.399 121.911 120.300 0.354 0.000 2.528 40 Y HA 0.592 5.140 4.550 -0.004 0.000 0.335 40 Y C 0.209 176.333 175.900 0.373 0.000 1.093 40 Y CA -1.141 57.137 58.100 0.297 0.000 1.134 40 Y CB 1.662 40.244 38.460 0.205 0.000 1.253 40 Y HN 0.426 nan 8.280 nan 0.000 0.478 41 R N 1.112 121.912 120.500 0.500 0.000 2.437 41 R HA 0.611 4.950 4.340 -0.003 0.000 0.310 41 R C -1.407 175.085 176.300 0.320 0.000 0.955 41 R CA -0.461 55.922 56.100 0.473 0.000 0.851 41 R CB 1.092 31.565 30.300 0.288 0.000 1.161 41 R HN 0.870 nan 8.270 nan 0.000 0.446 42 T N 1.894 116.637 114.554 0.314 0.000 2.876 42 T HA 0.554 4.902 4.350 -0.003 0.000 0.289 42 T C -2.699 172.136 174.700 0.225 0.000 1.014 42 T CA -2.245 59.989 62.100 0.224 0.000 0.986 42 T CB 1.990 70.963 68.868 0.175 0.000 1.021 42 T HN 0.394 nan 8.240 nan 0.000 0.458 43 P HA 0.276 nan 4.420 nan 0.000 0.272 43 P C -2.496 174.909 177.300 0.176 0.000 1.230 43 P CA -1.430 61.756 63.100 0.144 0.000 0.788 43 P CB -0.632 31.125 31.700 0.094 0.000 0.949 44 P HA 0.016 nan 4.420 nan 0.000 0.268 44 P C -0.297 177.082 177.300 0.131 0.000 1.208 44 P CA 0.161 63.385 63.100 0.207 0.000 0.777 44 P CB 0.435 32.224 31.700 0.149 0.000 0.875 45 L N 2.495 123.789 121.223 0.118 0.000 2.255 45 L HA 0.429 4.767 4.340 -0.003 0.000 0.289 45 L C 1.011 177.925 176.870 0.073 0.000 1.046 45 L CA 1.375 56.255 54.840 0.067 0.000 0.816 45 L CB -0.386 41.691 42.059 0.030 0.000 1.197 45 L HN 0.882 nan 8.230 nan 0.000 0.427 46 G N 6.600 115.437 108.800 0.061 0.000 2.715 46 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.221 46 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.221 46 G C -2.660 172.271 174.900 0.052 0.000 1.204 46 G CA -0.690 44.444 45.100 0.056 0.000 1.063 46 G HN 0.435 nan 8.290 nan 0.000 0.586 47 P HA 0.312 nan 4.420 nan 0.000 0.263 47 P C 0.294 177.622 177.300 0.046 0.000 1.195 47 P CA 0.185 63.310 63.100 0.043 0.000 0.762 47 P CB 0.744 32.467 31.700 0.039 0.000 0.799 48 Q N 1.655 121.479 119.800 0.039 0.000 2.444 48 Q HA -0.048 4.290 4.340 -0.003 0.000 0.206 48 Q C 0.435 176.455 176.000 0.034 0.000 0.948 48 Q CA 0.778 56.605 55.803 0.040 0.000 0.946 48 Q CB -0.071 28.686 28.738 0.033 0.000 1.027 48 Q HN 0.599 nan 8.270 nan 0.000 0.513 49 D N -0.521 119.897 120.400 0.029 0.000 2.434 49 D HA 0.014 4.653 4.640 -0.003 0.000 0.232 49 D C 0.050 176.364 176.300 0.023 0.000 1.166 49 D CA -0.009 54.004 54.000 0.022 0.000 0.830 49 D CB 0.259 41.068 40.800 0.016 0.000 0.960 49 D HN -0.122 nan 8.370 nan 0.000 0.497 50 Q N 0.375 120.195 119.800 0.034 0.000 2.359 50 Q HA 0.497 4.835 4.340 -0.003 0.000 0.275 50 Q C -2.561 173.462 176.000 0.038 0.000 1.082 50 Q CA -2.058 53.765 55.803 0.033 0.000 0.849 50 Q CB 0.901 29.667 28.738 0.048 0.000 1.377 50 Q HN 0.034 nan 8.270 nan 0.000 0.452 51 P HA 0.083 nan 4.420 nan 0.000 0.272 51 P C -0.698 176.640 177.300 0.062 0.000 1.223 51 P CA -0.134 62.981 63.100 0.026 0.000 0.784 51 P CB 0.468 32.160 31.700 -0.014 0.000 0.923 52 D N 0.667 121.140 120.400 0.120 0.000 2.368 52 D HA 0.072 4.710 4.640 -0.003 0.000 0.240 52 D C -0.238 176.208 176.300 0.242 0.000 1.169 52 D CA 0.466 54.599 54.000 0.221 0.000 0.906 52 D CB 0.062 41.000 40.800 0.230 0.000 1.187 52 D HN 0.296 nan 8.370 nan 0.000 0.435 53 Y N 0.329 120.749 120.300 0.201 0.000 2.308 53 Y HA 0.269 4.817 4.550 -0.003 0.000 0.329 53 Y C 0.473 176.476 175.900 0.173 0.000 1.111 53 Y CA -0.575 57.607 58.100 0.135 0.000 1.179 53 Y CB 1.082 39.592 38.460 0.083 0.000 1.201 53 Y HN 0.159 nan 8.280 nan 0.000 0.483 54 L N 5.628 126.856 121.223 0.008 0.000 2.264 54 L HA 0.423 4.761 4.340 -0.003 0.000 0.289 54 L C -1.007 175.831 176.870 -0.054 0.000 1.044 54 L CA -0.269 54.425 54.840 -0.243 0.000 0.807 54 L CB 0.130 41.569 42.059 -1.034 0.000 1.192 54 L HN 0.708 nan 8.230 nan 0.000 0.425 55 N N 4.427 123.190 118.700 0.105 0.000 2.269 55 N HA 0.808 5.546 4.740 -0.003 0.000 0.304 55 N C -1.158 174.493 175.510 0.235 0.000 1.072 55 N CA -0.475 52.663 53.050 0.146 0.000 0.802 55 N CB 2.296 40.893 38.487 0.183 0.000 1.348 55 N HN 0.672 nan 8.380 nan 0.000 0.484 56 A N 0.360 123.292 122.820 0.188 0.000 2.602 56 A HA 0.878 5.196 4.320 -0.003 0.000 0.290 56 A C -1.686 176.011 177.584 0.188 0.000 1.114 56 A CA -0.626 51.583 52.037 0.287 0.000 0.683 56 A CB 1.478 20.697 19.000 0.366 0.000 1.281 56 A HN 0.669 nan 8.150 nan 0.000 0.416 57 A N -0.323 122.617 122.820 0.200 0.000 2.435 57 A HA 0.777 5.095 4.320 -0.003 0.000 0.304 57 A C -1.273 176.403 177.584 0.153 0.000 1.064 57 A CA -0.530 51.597 52.037 0.149 0.000 0.727 57 A CB 1.578 20.654 19.000 0.127 0.000 1.284 57 A HN 1.567 nan 8.150 nan 0.000 0.415 58 V N 0.909 120.902 119.914 0.132 0.000 2.588 58 V HA 0.691 4.809 4.120 -0.003 0.000 0.304 58 V C 0.290 176.413 176.094 0.049 0.000 1.042 58 V CA -0.405 61.946 62.300 0.085 0.000 0.877 58 V CB 1.677 33.530 31.823 0.051 0.000 0.996 58 V HN 1.327 nan 8.190 nan 0.000 0.425 59 A N 4.931 127.740 122.820 -0.018 0.000 2.260 59 A HA 0.810 5.128 4.320 -0.003 0.000 0.308 59 A C -0.926 176.492 177.584 -0.277 0.000 1.254 59 A CA -0.276 51.604 52.037 -0.261 0.000 0.874 59 A CB 0.532 19.409 19.000 -0.204 0.000 1.153 59 A HN 0.841 nan 8.150 nan 0.000 0.527 60 L N 2.222 123.228 121.223 -0.361 0.000 2.343 60 L HA 0.567 4.905 4.340 -0.003 0.000 0.278 60 L C -0.198 176.423 176.870 -0.415 0.000 0.996 60 L CA -0.382 54.267 54.840 -0.318 0.000 0.831 60 L CB 1.693 43.628 42.059 -0.207 0.000 1.232 60 L HN 0.734 nan 8.230 nan 0.000 0.413 61 E N 3.020 122.907 120.200 -0.520 0.000 2.259 61 E HA 0.500 4.848 4.350 -0.003 0.000 0.281 61 E C -0.937 175.442 176.600 -0.368 0.000 1.037 61 E CA 0.209 56.306 56.400 -0.506 0.000 0.854 61 E CB 0.949 30.236 29.700 -0.688 0.000 1.051 61 E HN 0.605 nan 8.360 nan 0.000 0.409 62 T N 2.162 116.562 114.554 -0.258 0.000 2.932 62 T HA 0.340 4.688 4.350 -0.003 0.000 0.318 62 T C 0.049 174.713 174.700 -0.061 0.000 1.265 62 T CA -0.046 61.974 62.100 -0.133 0.000 1.036 62 T CB 0.791 69.604 68.868 -0.093 0.000 1.209 62 T HN 0.403 nan 8.240 nan 0.000 0.484 63 S N 3.357 119.061 115.700 0.006 0.000 2.540 63 S HA 0.372 4.840 4.470 -0.003 0.000 0.218 63 S C 0.692 175.348 174.600 0.095 0.000 0.977 63 S CA -0.479 57.748 58.200 0.045 0.000 0.918 63 S CB -0.446 62.775 63.200 0.034 0.000 0.806 63 S HN 0.618 nan 8.310 nan 0.000 0.496 64 L N 2.142 123.438 121.223 0.120 0.000 2.467 64 L HA 0.461 4.799 4.340 -0.003 0.000 0.270 64 L C 0.989 177.991 176.870 0.221 0.000 1.205 64 L CA -0.446 54.486 54.840 0.152 0.000 0.828 64 L CB 0.183 42.337 42.059 0.159 0.000 1.101 64 L HN 0.303 nan 8.230 nan 0.000 0.479 65 A N 3.410 126.293 122.820 0.106 0.000 2.366 65 A HA 0.315 4.633 4.320 -0.003 0.000 0.249 65 A C -1.612 175.859 177.584 -0.188 0.000 1.084 65 A CA -1.130 50.901 52.037 -0.010 0.000 0.794 65 A CB -0.024 18.954 19.000 -0.037 0.000 1.034 65 A HN 0.604 nan 8.150 nan 0.000 0.491 66 P HA -0.186 nan 4.420 nan 0.000 0.216 66 P C 0.978 178.099 177.300 -0.298 0.000 1.153 66 P CA 1.629 64.199 63.100 -0.883 0.000 0.858 66 P CB 0.106 31.242 31.700 -0.941 0.000 0.789 67 E N -0.331 119.753 120.200 -0.192 0.000 2.274 67 E HA -0.151 4.197 4.350 -0.003 0.000 0.194 67 E C 1.852 178.428 176.600 -0.039 0.000 0.996 67 E CA 0.783 57.129 56.400 -0.091 0.000 0.840 67 E CB -0.300 29.355 29.700 -0.075 0.000 0.772 67 E HN 0.501 nan 8.360 nan 0.000 0.491 68 E N 0.772 120.962 120.200 -0.017 0.000 2.072 68 E HA -0.149 4.200 4.350 -0.003 0.000 0.190 68 E C 2.115 178.799 176.600 0.140 0.000 0.982 68 E CA 0.421 56.851 56.400 0.049 0.000 0.803 68 E CB -0.037 29.712 29.700 0.080 0.000 0.755 68 E HN 0.061 nan 8.360 nan 0.000 0.453 69 L N 1.236 122.545 121.223 0.144 0.000 2.046 69 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 69 L C 2.184 179.147 176.870 0.155 0.000 1.077 69 L CA 1.255 56.217 54.840 0.204 0.000 0.747 69 L CB -0.474 41.736 42.059 0.253 0.000 0.896 69 L HN 0.126 nan 8.230 nan 0.000 0.432 70 L N 0.139 121.409 121.223 0.078 0.000 2.042 70 L HA -0.238 4.101 4.340 -0.003 0.000 0.210 70 L C 2.228 179.117 176.870 0.032 0.000 1.076 70 L CA 1.746 56.618 54.840 0.053 0.000 0.749 70 L CB -1.103 40.966 42.059 0.017 0.000 0.893 70 L HN 0.380 nan 8.230 nan 0.000 0.432 71 N N -0.731 117.963 118.700 -0.010 0.000 2.094 71 N HA -0.224 4.514 4.740 -0.003 0.000 0.191 71 N C 1.876 177.310 175.510 -0.126 0.000 1.023 71 N CA 1.806 54.797 53.050 -0.098 0.000 0.857 71 N CB -0.544 37.830 38.487 -0.187 0.000 1.013 71 N HN 0.567 nan 8.380 nan 0.000 0.426 72 H N -0.008 119.078 119.070 0.025 0.000 2.363 72 H HA -0.005 4.550 4.556 -0.002 0.000 0.301 72 H C 2.114 177.459 175.328 0.028 0.000 1.074 72 H CA 1.859 57.923 56.048 0.026 0.000 1.354 72 H CB -0.385 29.395 29.762 0.030 0.000 1.397 72 H HN 0.430 nan 8.280 nan 0.000 0.516 73 T N -0.679 113.965 114.554 0.150 0.000 2.821 73 T HA -0.144 4.204 4.350 -0.003 0.000 0.267 73 T C 1.939 176.680 174.700 0.068 0.000 1.046 73 T CA 1.071 63.231 62.100 0.101 0.000 1.139 73 T CB -0.168 68.758 68.868 0.097 0.000 0.871 73 T HN 0.314 nan 8.240 nan 0.000 0.454 74 Q N 0.574 120.404 119.800 0.050 0.000 2.084 74 Q HA -0.078 4.260 4.340 -0.003 0.000 0.202 74 Q C 2.627 178.640 176.000 0.022 0.000 0.978 74 Q CA 1.447 57.268 55.803 0.031 0.000 0.844 74 Q CB -0.228 28.518 28.738 0.013 0.000 0.898 74 Q HN 0.592 nan 8.270 nan 0.000 0.426 75 R N 0.864 121.371 120.500 0.012 0.000 2.083 75 R HA -0.164 4.174 4.340 -0.003 0.000 0.237 75 R C 2.108 178.426 176.300 0.030 0.000 1.137 75 R CA 1.428 57.535 56.100 0.010 0.000 0.951 75 R CB -0.276 30.022 30.300 -0.004 0.000 0.851 75 R HN 0.233 nan 8.270 nan 0.000 0.434 76 I N 0.877 121.477 120.570 0.050 0.000 2.226 76 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 76 I C 2.178 178.312 176.117 0.029 0.000 1.100 76 I CA 1.462 62.788 61.300 0.044 0.000 1.374 76 I CB -0.350 37.683 38.000 0.054 0.000 1.057 76 I HN 0.326 nan 8.210 nan 0.000 0.413 77 E N 0.745 120.964 120.200 0.031 0.000 2.110 77 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 77 E C 2.325 178.936 176.600 0.018 0.000 0.988 77 E CA 1.142 57.557 56.400 0.025 0.000 0.804 77 E CB -0.071 29.650 29.700 0.035 0.000 0.745 77 E HN 0.515 nan 8.360 nan 0.000 0.458 78 L N 0.363 121.596 121.223 0.017 0.000 2.131 78 L HA -0.163 4.175 4.340 -0.003 0.000 0.206 78 L C 2.413 179.288 176.870 0.008 0.000 1.087 78 L CA 0.990 55.837 54.840 0.011 0.000 0.767 78 L CB -0.161 41.903 42.059 0.009 0.000 0.917 78 L HN 0.103 nan 8.230 nan 0.000 0.441 79 Q N -0.857 118.949 119.800 0.011 0.000 2.212 79 Q HA -0.090 4.248 4.340 -0.003 0.000 0.199 79 Q C 1.753 177.756 176.000 0.004 0.000 0.950 79 Q CA 0.790 56.598 55.803 0.009 0.000 0.863 79 Q CB 0.297 29.044 28.738 0.015 0.000 0.944 79 Q HN 0.421 nan 8.270 nan 0.000 0.465 80 Q N -0.983 118.818 119.800 0.003 0.000 2.281 80 Q HA 0.245 4.583 4.340 -0.003 0.000 0.215 80 Q C 0.455 176.447 176.000 -0.013 0.000 0.867 80 Q CA 0.419 56.218 55.803 -0.006 0.000 0.940 80 Q CB 1.727 30.461 28.738 -0.007 0.000 1.111 80 Q HN 0.213 nan 8.270 nan 0.000 0.513 81 G N 0.916 109.711 108.800 -0.008 0.000 2.788 81 G HA2 0.703 4.661 3.960 -0.003 0.000 0.293 81 G HA3 0.703 4.661 3.960 -0.003 0.000 0.293 81 G C -1.135 173.760 174.900 -0.009 0.000 1.392 81 G CA -0.786 44.306 45.100 -0.013 0.000 0.810 81 G HN 0.116 nan 8.290 nan 0.000 0.508 82 R N -1.938 118.555 120.500 -0.012 0.000 2.766 82 R HA 0.723 5.061 4.340 -0.003 0.000 0.270 82 R C -1.499 174.792 176.300 -0.015 0.000 1.035 82 R CA -0.819 55.275 56.100 -0.012 0.000 0.911 82 R CB 1.094 31.384 30.300 -0.017 0.000 1.243 82 R HN 0.438 nan 8.270 nan 0.000 0.460 83 V N 1.796 121.700 119.914 -0.017 0.000 2.785 83 V HA 0.411 4.529 4.120 -0.003 0.000 0.300 83 V C 0.143 176.204 176.094 -0.055 0.000 1.062 83 V CA -1.010 61.271 62.300 -0.031 0.000 1.029 83 V CB 1.127 32.938 31.823 -0.021 0.000 1.024 83 V HN 0.606 nan 8.190 nan 0.000 0.477 84 R N 2.620 123.066 120.500 -0.090 0.000 2.438 84 R HA 0.304 4.642 4.340 -0.003 0.000 0.287 84 R C -0.057 176.170 176.300 -0.122 0.000 1.077 84 R CA -0.449 55.586 56.100 -0.107 0.000 1.034 84 R CB -0.195 30.024 30.300 -0.135 0.000 0.993 84 R HN 0.636 nan 8.270 nan 0.000 0.459 85 K N 1.313 121.660 120.400 -0.089 0.000 2.469 85 K HA 0.134 4.452 4.320 -0.003 0.000 0.274 85 K C 0.903 177.438 176.600 -0.108 0.000 0.983 85 K CA 0.717 56.959 56.287 -0.076 0.000 0.974 85 K CB 0.236 32.707 32.500 -0.048 0.000 0.913 85 K HN 0.678 nan 8.250 nan 0.000 0.493 86 A N 1.680 124.449 122.820 -0.086 0.000 4.284 86 A HA -0.283 4.035 4.320 -0.003 0.000 0.264 86 A C 0.169 177.620 177.584 -0.222 0.000 0.856 86 A CA 1.963 53.949 52.037 -0.085 0.000 1.165 86 A CB -1.440 17.526 19.000 -0.058 0.000 1.059 86 A HN 0.834 nan 8.150 nan 0.000 0.803 87 E N -1.197 118.769 120.200 -0.390 0.000 3.666 87 E HA 0.266 4.614 4.350 -0.003 0.000 0.230 87 E C 0.428 176.561 176.600 -0.778 0.000 1.235 87 E CA -0.505 55.343 56.400 -0.919 0.000 1.096 87 E CB 0.469 29.709 29.700 -0.768 0.000 1.287 87 E HN 0.504 nan 8.360 nan 0.000 0.406 88 R N 0.474 120.718 120.500 -0.426 0.000 2.357 88 R HA -0.073 4.266 4.340 -0.003 0.000 0.202 88 R C 0.777 177.090 176.300 0.021 0.000 1.047 88 R CA 0.979 57.013 56.100 -0.110 0.000 1.034 88 R CB -0.043 30.288 30.300 0.052 0.000 0.875 88 R HN 0.504 nan 8.270 nan 0.000 0.473 89 W N -1.676 119.639 121.300 0.025 0.000 2.998 89 W HA 0.416 5.074 4.660 -0.003 0.000 0.336 89 W C 0.595 177.137 176.519 0.038 0.000 1.112 89 W CA -0.294 57.067 57.345 0.027 0.000 1.682 89 W CB -0.354 29.119 29.460 0.021 0.000 1.065 89 W HN -0.191 nan 8.180 nan 0.000 0.570 90 G N 1.806 110.427 108.800 -0.299 0.000 2.553 90 G HA2 0.422 4.380 3.960 -0.003 0.000 0.278 90 G HA3 0.422 4.380 3.960 -0.003 0.000 0.278 90 G C -2.323 172.580 174.900 0.005 0.000 1.349 90 G CA -1.153 43.878 45.100 -0.114 0.000 1.037 90 G HN -0.192 nan 8.290 nan 0.000 0.508 91 P HA 0.161 nan 4.420 nan 0.000 0.266 91 P C 0.159 177.495 177.300 0.061 0.000 1.195 91 P CA 0.084 63.242 63.100 0.096 0.000 0.768 91 P CB 0.545 32.353 31.700 0.180 0.000 0.838 92 R N 0.616 121.154 120.500 0.062 0.000 2.738 92 R HA 0.153 4.492 4.340 -0.003 0.000 0.275 92 R C 1.709 178.026 176.300 0.028 0.000 1.121 92 R CA 0.134 56.252 56.100 0.032 0.000 1.207 92 R CB -0.253 30.067 30.300 0.034 0.000 1.141 92 R HN 0.508 nan 8.270 nan 0.000 0.571 93 T N -1.480 113.070 114.554 -0.007 0.000 2.962 93 T HA -0.049 4.299 4.350 -0.003 0.000 0.270 93 T C 0.612 175.290 174.700 -0.037 0.000 1.088 93 T CA 0.612 62.689 62.100 -0.039 0.000 1.127 93 T CB 0.026 68.863 68.868 -0.052 0.000 0.883 93 T HN 0.247 nan 8.240 nan 0.000 0.493 94 L N 1.438 122.657 121.223 -0.006 0.000 2.441 94 L HA 0.594 4.933 4.340 -0.003 0.000 0.270 94 L C -2.190 174.699 176.870 0.032 0.000 0.973 94 L CA -0.705 54.134 54.840 -0.003 0.000 0.842 94 L CB 2.131 44.178 42.059 -0.020 0.000 1.239 94 L HN -0.131 nan 8.230 nan 0.000 0.406 95 D N 5.664 126.097 120.400 0.054 0.000 2.256 95 D HA 0.535 5.174 4.640 -0.003 0.000 0.240 95 D C -0.806 175.526 176.300 0.053 0.000 1.062 95 D CA 0.266 54.307 54.000 0.068 0.000 0.832 95 D CB 2.124 42.980 40.800 0.093 0.000 1.135 95 D HN 0.461 nan 8.370 nan 0.000 0.484 96 L N 2.734 123.993 121.223 0.059 0.000 2.342 96 L HA 0.383 4.721 4.340 -0.003 0.000 0.276 96 L C -0.409 176.511 176.870 0.083 0.000 0.997 96 L CA -0.693 54.184 54.840 0.061 0.000 0.838 96 L CB 1.582 43.676 42.059 0.058 0.000 1.224 96 L HN 0.096 nan 8.230 nan 0.000 0.416 97 D N 4.521 124.970 120.400 0.082 0.000 2.375 97 D HA 0.407 5.045 4.640 -0.003 0.000 0.247 97 D C -0.079 176.300 176.300 0.131 0.000 1.061 97 D CA -0.380 53.693 54.000 0.122 0.000 0.834 97 D CB 3.032 43.886 40.800 0.089 0.000 1.247 97 D HN 0.319 nan 8.370 nan 0.000 0.489 98 I N 3.186 123.857 120.570 0.169 0.000 2.406 98 I HA 0.028 4.196 4.170 -0.003 0.000 0.293 98 I C 1.858 178.104 176.117 0.216 0.000 1.101 98 I CA 0.014 61.424 61.300 0.183 0.000 1.334 98 I CB 0.489 38.605 38.000 0.193 0.000 1.421 98 I HN 0.279 nan 8.210 nan 0.000 0.513 99 M N 5.649 125.362 119.600 0.189 0.000 2.160 99 M HA 0.114 4.592 4.480 -0.003 0.000 0.264 99 M C 0.286 176.717 176.300 0.220 0.000 1.073 99 M CA 1.495 56.912 55.300 0.194 0.000 1.142 99 M CB 0.208 32.876 32.600 0.113 0.000 1.358 99 M HN 0.406 nan 8.290 nan 0.000 0.422 100 L N -1.519 119.838 121.223 0.224 0.000 2.434 100 L HA 0.450 4.788 4.340 -0.003 0.000 0.260 100 L C -1.559 175.467 176.870 0.260 0.000 0.983 100 L CA -0.675 54.300 54.840 0.225 0.000 0.820 100 L CB 2.814 44.969 42.059 0.161 0.000 1.361 100 L HN -0.066 nan 8.230 nan 0.000 0.410 101 F N 1.730 121.730 119.950 0.085 0.000 2.646 101 F HA 0.610 5.136 4.527 -0.002 0.000 0.364 101 F C 0.788 176.608 175.800 0.033 0.000 1.137 101 F CA 0.260 58.285 58.000 0.041 0.000 1.085 101 F CB 0.933 39.955 39.000 0.037 0.000 1.331 101 F HN 0.674 nan 8.300 nan 0.000 0.472 102 G N 4.747 113.463 108.800 -0.139 0.000 2.627 102 G HA2 -0.404 3.555 3.960 -0.003 0.000 0.312 102 G HA3 -0.404 3.555 3.960 -0.003 0.000 0.312 102 G C 0.683 175.623 174.900 0.067 0.000 1.299 102 G CA 0.575 45.648 45.100 -0.044 0.000 0.989 102 G HN 0.595 nan 8.290 nan 0.000 0.547 103 N N 2.361 121.109 118.700 0.080 0.000 2.251 103 N HA 0.141 4.880 4.740 -0.003 0.000 0.217 103 N C 0.226 175.805 175.510 0.115 0.000 1.124 103 N CA 0.364 53.466 53.050 0.086 0.000 0.843 103 N CB 0.190 38.714 38.487 0.062 0.000 1.024 103 N HN 0.647 nan 8.380 nan 0.000 0.501 104 E N 0.254 120.552 120.200 0.164 0.000 2.354 104 E HA 0.206 4.554 4.350 -0.003 0.000 0.269 104 E C -0.366 176.311 176.600 0.129 0.000 1.036 104 E CA -0.146 56.345 56.400 0.152 0.000 0.876 104 E CB 1.933 31.753 29.700 0.201 0.000 1.009 104 E HN -0.162 nan 8.360 nan 0.000 0.416 105 V N 4.709 124.677 119.914 0.089 0.000 2.417 105 V HA 0.422 4.540 4.120 -0.003 0.000 0.291 105 V C -0.089 176.032 176.094 0.045 0.000 1.024 105 V CA -0.539 61.806 62.300 0.076 0.000 0.861 105 V CB 0.954 32.817 31.823 0.067 0.000 0.985 105 V HN 0.515 nan 8.190 nan 0.000 0.436 106 I N 4.292 124.885 120.570 0.038 0.000 2.533 106 I HA 0.484 4.652 4.170 -0.003 0.000 0.290 106 I C -0.713 175.408 176.117 0.008 0.000 1.056 106 I CA -0.460 60.843 61.300 0.006 0.000 1.057 106 I CB 2.127 40.112 38.000 -0.025 0.000 1.240 106 I HN 0.606 nan 8.210 nan 0.000 0.423 107 N N 3.704 122.402 118.700 -0.004 0.000 2.750 107 N HA 0.281 5.019 4.740 -0.003 0.000 0.253 107 N C -0.764 174.735 175.510 -0.018 0.000 1.408 107 N CA -0.490 52.555 53.050 -0.008 0.000 0.780 107 N CB 1.502 39.987 38.487 -0.003 0.000 1.191 107 N HN 0.691 nan 8.380 nan 0.000 0.511 108 T N -3.334 111.206 114.554 -0.024 0.000 2.927 108 T HA 0.372 4.720 4.350 -0.003 0.000 0.286 108 T C 0.980 175.662 174.700 -0.030 0.000 1.040 108 T CA -0.689 61.395 62.100 -0.027 0.000 1.010 108 T CB 1.902 70.752 68.868 -0.031 0.000 1.177 108 T HN 0.069 nan 8.240 nan 0.000 0.546 109 E N -0.034 120.148 120.200 -0.029 0.000 2.097 109 E HA -0.177 4.172 4.350 -0.003 0.000 0.196 109 E C 2.244 178.826 176.600 -0.030 0.000 1.000 109 E CA 1.265 57.647 56.400 -0.030 0.000 0.804 109 E CB -0.008 29.676 29.700 -0.026 0.000 0.740 109 E HN 0.492 nan 8.360 nan 0.000 0.454 110 R N -0.660 119.824 120.500 -0.026 0.000 2.161 110 R HA 0.091 4.430 4.340 -0.003 0.000 0.213 110 R C 0.133 176.422 176.300 -0.017 0.000 1.055 110 R CA 0.232 56.319 56.100 -0.021 0.000 0.996 110 R CB 0.323 30.611 30.300 -0.021 0.000 0.901 110 R HN -0.014 nan 8.270 nan 0.000 0.456 111 L N 0.137 121.347 121.223 -0.022 0.000 2.470 111 L HA 0.341 4.679 4.340 -0.003 0.000 0.268 111 L C -1.451 175.413 176.870 -0.011 0.000 0.964 111 L CA -0.090 54.742 54.840 -0.013 0.000 0.839 111 L CB 2.579 44.623 42.059 -0.025 0.000 1.276 111 L HN -0.219 nan 8.230 nan 0.000 0.403 112 T N 4.274 118.831 114.554 0.004 0.000 2.809 112 T HA 0.760 5.108 4.350 -0.003 0.000 0.284 112 T C -1.121 173.616 174.700 0.061 0.000 0.992 112 T CA -0.353 61.756 62.100 0.016 0.000 0.957 112 T CB 1.307 70.171 68.868 -0.007 0.000 0.942 112 T HN 0.341 nan 8.240 nan 0.000 0.439 113 V N 6.217 126.176 119.914 0.076 0.000 2.760 113 V HA 0.439 4.557 4.120 -0.003 0.000 0.309 113 V C -2.402 173.769 176.094 0.129 0.000 1.077 113 V CA -2.327 60.049 62.300 0.126 0.000 0.910 113 V CB 2.218 34.120 31.823 0.132 0.000 1.008 113 V HN 0.616 nan 8.190 nan 0.000 0.424 114 P HA 0.045 nan 4.420 nan 0.000 0.269 114 P C -0.191 177.237 177.300 0.212 0.000 1.217 114 P CA -0.060 63.172 63.100 0.220 0.000 0.783 114 P CB 0.223 32.091 31.700 0.280 0.000 0.898 115 H N 2.608 121.766 119.070 0.147 0.000 3.094 115 H HA -0.135 4.419 4.556 -0.003 0.000 0.320 115 H C 0.855 176.244 175.328 0.102 0.000 1.000 115 H CA 0.516 56.647 56.048 0.137 0.000 1.413 115 H CB 0.373 30.188 29.762 0.088 0.000 1.405 115 H HN 0.509 nan 8.280 nan 0.000 0.586 116 Y N 3.159 123.258 120.300 -0.335 0.000 2.403 116 Y HA -0.102 4.446 4.550 -0.003 0.000 0.291 116 Y C 1.047 176.945 175.900 -0.003 0.000 1.143 116 Y CA 1.370 59.383 58.100 -0.143 0.000 1.257 116 Y CB 0.012 38.359 38.460 -0.189 0.000 0.984 116 Y HN 0.528 nan 8.280 nan 0.000 0.550 117 D N -0.300 119.745 120.400 -0.591 0.000 2.500 117 D HA 0.039 4.678 4.640 -0.003 0.000 0.217 117 D C 1.893 178.131 176.300 -0.103 0.000 1.159 117 D CA 0.452 54.179 54.000 -0.455 0.000 0.828 117 D CB -0.196 40.123 40.800 -0.801 0.000 1.039 117 D HN 0.483 nan 8.370 nan 0.000 0.512 118 M N -0.716 118.921 119.600 0.061 0.000 2.213 118 M HA -0.048 4.430 4.480 -0.003 0.000 0.263 118 M C 1.263 177.520 176.300 -0.071 0.000 1.062 118 M CA 1.280 56.566 55.300 -0.024 0.000 1.105 118 M CB -0.324 32.305 32.600 0.048 0.000 1.385 118 M HN -0.206 nan 8.290 nan 0.000 0.417 119 K N 0.698 121.043 120.400 -0.091 0.000 2.504 119 K HA 0.029 4.347 4.320 -0.003 0.000 0.195 119 K C 0.670 177.284 176.600 0.023 0.000 1.036 119 K CA 0.570 56.778 56.287 -0.132 0.000 0.984 119 K CB -0.219 32.137 32.500 -0.240 0.000 0.788 119 K HN 0.523 nan 8.250 nan 0.000 0.488 120 N N 0.722 119.443 118.700 0.035 0.000 2.205 120 N HA 0.031 4.769 4.740 -0.003 0.000 0.201 120 N C -0.388 175.241 175.510 0.198 0.000 1.128 120 N CA 0.207 53.339 53.050 0.136 0.000 0.867 120 N CB 0.699 39.200 38.487 0.024 0.000 0.996 120 N HN 0.048 nan 8.380 nan 0.000 0.503 121 R N 0.028 120.562 120.500 0.057 0.000 2.320 121 R HA 0.323 4.661 4.340 -0.003 0.000 0.319 121 R C 1.087 177.300 176.300 -0.145 0.000 0.969 121 R CA -0.361 55.741 56.100 0.004 0.000 0.857 121 R CB 1.202 31.453 30.300 -0.081 0.000 1.160 121 R HN -0.031 nan 8.270 nan 0.000 0.491 122 G N 1.880 110.665 108.800 -0.026 0.000 2.450 122 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.220 122 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.220 122 G C 1.347 176.240 174.900 -0.012 0.000 1.130 122 G CA 0.973 45.996 45.100 -0.128 0.000 0.760 122 G HN 0.632 nan 8.290 nan 0.000 0.557 123 A N 0.185 123.011 122.820 0.010 0.000 2.024 123 A HA 0.068 4.386 4.320 -0.003 0.000 0.220 123 A C 2.401 179.953 177.584 -0.053 0.000 1.164 123 A CA 1.735 53.774 52.037 0.002 0.000 0.643 123 A CB -0.241 18.757 19.000 -0.003 0.000 0.806 123 A HN 0.434 nan 8.150 nan 0.000 0.451 124 M N -1.302 118.229 119.600 -0.115 0.000 2.412 124 M HA 0.143 4.621 4.480 -0.003 0.000 0.263 124 M C 1.991 178.191 176.300 -0.167 0.000 1.122 124 M CA 0.748 55.970 55.300 -0.130 0.000 1.179 124 M CB -0.228 32.275 32.600 -0.161 0.000 1.335 124 M HN 0.308 nan 8.290 nan 0.000 0.465 125 L N -1.370 119.674 121.223 -0.298 0.000 2.093 125 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 125 L C 2.142 178.784 176.870 -0.380 0.000 1.085 125 L CA 1.527 56.114 54.840 -0.421 0.000 0.755 125 L CB -0.569 41.027 42.059 -0.771 0.000 0.904 125 L HN 0.423 nan 8.230 nan 0.000 0.435 126 W N 0.522 121.644 121.300 -0.297 0.000 2.379 126 W HA -0.088 4.570 4.660 -0.004 0.000 0.307 126 W C -0.230 176.143 176.519 -0.243 0.000 1.200 126 W CA 0.402 57.583 57.345 -0.274 0.000 1.297 126 W CB -1.581 27.638 29.460 -0.402 0.000 1.140 126 W HN 0.088 nan 8.180 nan 0.000 0.507 127 P HA -0.186 nan 4.420 nan 0.000 0.217 127 P C 1.685 179.033 177.300 0.079 0.000 1.150 127 P CA 1.223 64.341 63.100 0.031 0.000 0.832 127 P CB -0.227 31.526 31.700 0.088 0.000 0.787 128 L N -1.254 119.969 121.223 -0.000 0.000 2.046 128 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 128 L C 2.194 179.035 176.870 -0.050 0.000 1.077 128 L CA 1.765 56.560 54.840 -0.075 0.000 0.747 128 L CB -1.482 40.472 42.059 -0.175 0.000 0.896 128 L HN -0.134 nan 8.230 nan 0.000 0.432 129 F N 0.438 120.308 119.950 -0.133 0.000 2.234 129 F HA -0.173 4.353 4.527 -0.002 0.000 0.299 129 F C 2.451 178.260 175.800 0.015 0.000 1.087 129 F CA 1.823 59.769 58.000 -0.089 0.000 1.340 129 F CB -0.271 38.661 39.000 -0.113 0.000 1.031 129 F HN 0.351 nan 8.300 nan 0.000 0.500 130 E N 0.680 120.903 120.200 0.039 0.000 2.110 130 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 130 E C 2.130 178.687 176.600 -0.072 0.000 0.988 130 E CA 1.894 58.291 56.400 -0.006 0.000 0.804 130 E CB -0.337 29.479 29.700 0.192 0.000 0.745 130 E HN 0.683 nan 8.360 nan 0.000 0.458 131 I N -3.328 117.224 120.570 -0.029 0.000 3.645 131 I HA 0.316 4.484 4.170 -0.003 0.000 0.300 131 I C 0.776 176.871 176.117 -0.038 0.000 1.260 131 I CA 0.256 61.552 61.300 -0.006 0.000 1.365 131 I CB 0.793 38.840 38.000 0.077 0.000 1.077 131 I HN -0.003 nan 8.210 nan 0.000 0.439 132 A N 2.326 125.067 122.820 -0.132 0.000 3.409 132 A HA 0.492 4.810 4.320 -0.003 0.000 0.282 132 A C -1.973 175.488 177.584 -0.206 0.000 1.064 132 A CA -0.721 51.221 52.037 -0.158 0.000 0.889 132 A CB -0.169 18.667 19.000 -0.273 0.000 1.251 132 A HN 0.094 nan 8.150 nan 0.000 0.538 133 P HA -0.124 nan 4.420 nan 0.000 0.222 133 P C 0.441 177.711 177.300 -0.050 0.000 1.147 133 P CA 1.221 64.076 63.100 -0.409 0.000 0.790 133 P CB 0.400 31.739 31.700 -0.602 0.000 0.780 134 E N -0.389 119.776 120.200 -0.057 0.000 2.444 134 E HA 0.116 4.464 4.350 -0.003 0.000 0.191 134 E C 0.795 177.381 176.600 -0.023 0.000 1.041 134 E CA -0.642 55.755 56.400 -0.006 0.000 0.883 134 E CB -0.438 29.255 29.700 -0.012 0.000 1.024 134 E HN 0.330 nan 8.360 nan 0.000 0.470 135 L N 1.420 122.599 121.223 -0.074 0.000 2.490 135 L HA 0.007 4.345 4.340 -0.003 0.000 0.274 135 L C -0.458 176.344 176.870 -0.113 0.000 1.201 135 L CA 0.012 54.757 54.840 -0.159 0.000 0.869 135 L CB 0.571 42.421 42.059 -0.348 0.000 1.123 135 L HN -0.237 nan 8.230 nan 0.000 0.484 136 V N 5.498 125.348 119.914 -0.107 0.000 2.495 136 V HA 0.338 4.456 4.120 -0.003 0.000 0.298 136 V C -0.053 176.005 176.094 -0.060 0.000 1.031 136 V CA -0.603 61.688 62.300 -0.015 0.000 0.871 136 V CB 1.450 33.291 31.823 0.029 0.000 0.988 136 V HN 0.501 nan 8.190 nan 0.000 0.432 137 F N 5.073 125.017 119.950 -0.010 0.000 2.440 137 F HA 0.271 4.797 4.527 -0.002 0.000 0.323 137 F C -0.986 174.825 175.800 0.018 0.000 1.192 137 F CA -1.274 56.726 58.000 0.001 0.000 1.252 137 F CB 0.269 39.266 39.000 -0.006 0.000 1.214 137 F HN 0.361 nan 8.300 nan 0.000 0.578 138 P HA -0.169 nan 4.420 nan 0.000 0.219 138 P C 0.671 178.045 177.300 0.122 0.000 1.146 138 P CA 1.474 64.658 63.100 0.140 0.000 0.808 138 P CB -0.046 31.737 31.700 0.139 0.000 0.779 139 D N -2.022 118.462 120.400 0.140 0.000 2.349 139 D HA 0.070 4.708 4.640 -0.003 0.000 0.224 139 D C 1.442 177.787 176.300 0.075 0.000 1.029 139 D CA 0.667 54.717 54.000 0.084 0.000 0.879 139 D CB -0.760 40.070 40.800 0.050 0.000 0.906 139 D HN 0.232 nan 8.370 nan 0.000 0.528 140 G N -0.107 108.756 108.800 0.104 0.000 2.213 140 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.236 140 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.236 140 G C 0.048 175.004 174.900 0.094 0.000 0.991 140 G CA -0.061 45.089 45.100 0.083 0.000 0.629 140 G HN 0.423 nan 8.290 nan 0.000 0.517 141 E N 0.741 121.007 120.200 0.111 0.000 2.384 141 E HA 0.399 4.748 4.350 -0.003 0.000 0.266 141 E C 0.647 177.371 176.600 0.206 0.000 1.012 141 E CA 0.161 56.618 56.400 0.095 0.000 0.901 141 E CB 0.337 30.024 29.700 -0.022 0.000 0.967 141 E HN 0.432 nan 8.360 nan 0.000 0.435 142 M N 3.537 123.220 119.600 0.138 0.000 2.180 142 M HA 0.037 4.515 4.480 -0.003 0.000 0.358 142 M C 1.106 177.512 176.300 0.176 0.000 1.233 142 M CA -0.390 54.999 55.300 0.148 0.000 1.114 142 M CB 1.026 33.678 32.600 0.088 0.000 1.594 142 M HN 0.508 nan 8.290 nan 0.000 0.467 143 L N 4.865 126.214 121.223 0.209 0.000 2.043 143 L HA -0.217 4.121 4.340 -0.003 0.000 0.212 143 L C 2.619 179.494 176.870 0.008 0.000 1.075 143 L CA 2.137 57.082 54.840 0.176 0.000 0.752 143 L CB -0.563 41.550 42.059 0.090 0.000 0.891 143 L HN 0.799 nan 8.230 nan 0.000 0.432 144 R N -1.050 119.487 120.500 0.061 0.000 2.105 144 R HA -0.236 4.102 4.340 -0.003 0.000 0.239 144 R C 2.171 178.487 176.300 0.025 0.000 1.135 144 R CA 1.684 57.790 56.100 0.010 0.000 0.967 144 R CB -0.828 29.579 30.300 0.177 0.000 0.861 144 R HN 0.413 nan 8.270 nan 0.000 0.442 145 Q N 1.210 121.039 119.800 0.048 0.000 2.123 145 Q HA 0.043 4.381 4.340 -0.003 0.000 0.199 145 Q C 2.015 178.032 176.000 0.028 0.000 0.966 145 Q CA 1.449 57.281 55.803 0.049 0.000 0.845 145 Q CB -0.067 28.689 28.738 0.030 0.000 0.907 145 Q HN 0.504 nan 8.270 nan 0.000 0.439 146 I N -0.213 120.350 120.570 -0.012 0.000 2.163 146 I HA -0.305 3.863 4.170 -0.003 0.000 0.243 146 I C 1.996 178.114 176.117 0.001 0.000 1.085 146 I CA 1.094 62.379 61.300 -0.025 0.000 1.347 146 I CB -0.298 37.650 38.000 -0.086 0.000 1.044 146 I HN 0.217 nan 8.210 nan 0.000 0.408 147 L N -0.527 120.587 121.223 -0.181 0.000 2.083 147 L HA -0.248 4.090 4.340 -0.003 0.000 0.209 147 L C 2.526 179.336 176.870 -0.100 0.000 1.083 147 L CA 1.475 56.137 54.840 -0.297 0.000 0.752 147 L CB -0.718 40.809 42.059 -0.886 0.000 0.899 147 L HN 0.292 nan 8.230 nan 0.000 0.433 148 H N -1.042 117.973 119.070 -0.092 0.000 2.284 148 H HA -0.131 4.423 4.556 -0.003 0.000 0.304 148 H C 2.341 177.666 175.328 -0.005 0.000 1.069 148 H CA 2.041 58.072 56.048 -0.027 0.000 1.327 148 H CB 0.053 29.795 29.762 -0.032 0.000 1.387 148 H HN 0.109 nan 8.280 nan 0.000 0.498 149 T N 0.485 115.120 114.554 0.135 0.000 2.720 149 T HA -0.143 4.205 4.350 -0.003 0.000 0.268 149 T C 1.742 176.447 174.700 0.008 0.000 1.037 149 T CA 1.410 63.543 62.100 0.055 0.000 1.144 149 T CB -0.110 68.771 68.868 0.022 0.000 0.864 149 T HN 0.333 nan 8.240 nan 0.000 0.444 150 R N 0.763 121.262 120.500 -0.002 0.000 2.299 150 R HA 0.417 4.755 4.340 -0.003 0.000 0.197 150 R C 1.260 177.428 176.300 -0.221 0.000 0.971 150 R CA 0.464 56.478 56.100 -0.143 0.000 1.030 150 R CB -0.049 30.136 30.300 -0.192 0.000 0.932 150 R HN 0.319 nan 8.270 nan 0.000 0.477 151 A N 1.220 124.016 122.820 -0.042 0.000 2.687 151 A HA -0.219 4.099 4.320 -0.003 0.000 0.299 151 A C -0.094 177.493 177.584 0.004 0.000 1.497 151 A CA 0.397 52.433 52.037 -0.003 0.000 0.751 151 A CB -2.456 16.530 19.000 -0.023 0.000 1.048 151 A HN 0.312 nan 8.150 nan 0.000 0.464 152 F N 1.046 121.016 119.950 0.033 0.000 2.602 152 F HA 0.205 4.731 4.527 -0.002 0.000 0.367 152 F C 1.137 177.095 175.800 0.264 0.000 1.126 152 F CA 0.803 58.887 58.000 0.139 0.000 1.321 152 F CB 0.429 39.496 39.000 0.112 0.000 1.094 152 F HN 0.381 nan 8.300 nan 0.000 0.594 153 D N 3.260 123.885 120.400 0.375 0.000 2.345 153 D HA 0.109 4.747 4.640 -0.003 0.000 0.247 153 D C 0.108 176.518 176.300 0.184 0.000 1.108 153 D CA -0.174 53.956 54.000 0.217 0.000 0.894 153 D CB 0.805 41.674 40.800 0.116 0.000 1.203 153 D HN 0.374 nan 8.370 nan 0.000 0.430 154 K N 0.946 121.223 120.400 -0.205 0.000 2.230 154 K HA 0.298 4.616 4.320 -0.003 0.000 0.253 154 K C 0.053 176.421 176.600 -0.386 0.000 1.008 154 K CA -0.359 55.459 56.287 -0.781 0.000 0.910 154 K CB 0.633 32.682 32.500 -0.753 0.000 0.994 154 K HN 0.245 nan 8.250 nan 0.000 0.495 155 L N 1.800 122.774 121.223 -0.415 0.000 2.334 155 L HA 0.282 4.621 4.340 -0.003 0.000 0.275 155 L C 0.245 177.160 176.870 0.075 0.000 1.036 155 L CA -1.177 53.632 54.840 -0.051 0.000 0.807 155 L CB 0.782 42.869 42.059 0.046 0.000 1.231 155 L HN 0.499 nan 8.230 nan 0.000 0.438 156 N N 1.779 120.541 118.700 0.103 0.000 2.508 156 N HA 0.127 4.865 4.740 -0.003 0.000 0.264 156 N C -0.226 175.385 175.510 0.168 0.000 1.216 156 N CA -0.304 52.802 53.050 0.094 0.000 0.943 156 N CB 0.726 39.238 38.487 0.042 0.000 1.113 156 N HN 0.369 nan 8.380 nan 0.000 0.447 157 K N 0.669 121.103 120.400 0.057 0.000 2.258 157 K HA 0.044 4.362 4.320 -0.003 0.000 0.264 157 K C 0.780 177.434 176.600 0.089 0.000 1.007 157 K CA -0.347 55.928 56.287 -0.020 0.000 0.941 157 K CB 0.908 33.350 32.500 -0.096 0.000 0.966 157 K HN 0.551 nan 8.250 nan 0.000 0.480 158 W N 0.000 121.294 121.300 -0.010 0.000 2.388 158 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 158 W CA 0.000 57.374 57.345 0.049 0.000 1.226 158 W CB 0.000 29.530 29.460 0.118 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535