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 1jqz_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.826 175.800 0.043 0.000 0.967 1 F CA 0.000 58.026 58.000 0.043 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 N N 3.209 121.923 118.700 0.023 0.000 2.430 2 N HA 0.447 5.186 4.740 -0.001 0.000 0.265 2 N C -0.518 174.915 175.510 -0.129 0.000 1.100 2 N CA 0.089 53.122 53.050 -0.028 0.000 0.961 2 N CB 1.577 40.079 38.487 0.025 0.000 1.075 2 N HN 0.288 nan 8.380 nan 0.000 0.478 3 L N 3.548 124.660 121.223 -0.186 0.000 2.334 3 L HA 0.537 4.876 4.340 -0.001 0.000 0.275 3 L C -1.923 174.884 176.870 -0.104 0.000 1.036 3 L CA -1.885 52.835 54.840 -0.201 0.000 0.807 3 L CB 1.202 43.097 42.059 -0.272 0.000 1.231 3 L HN 0.246 nan 8.230 nan 0.000 0.438 4 P HA 0.331 nan 4.420 nan 0.000 0.276 4 P C -2.610 174.647 177.300 -0.072 0.000 1.244 4 P CA -1.331 61.732 63.100 -0.062 0.000 0.801 4 P CB -0.226 31.444 31.700 -0.049 0.000 1.006 5 P HA 0.506 nan 4.420 nan 0.000 0.278 5 P C 0.085 177.329 177.300 -0.093 0.000 1.266 5 P CA 0.218 63.277 63.100 -0.068 0.000 0.807 5 P CB 0.407 32.078 31.700 -0.048 0.000 1.094 6 G N 0.479 109.212 108.800 -0.110 0.000 2.462 6 G HA2 0.186 4.146 3.960 -0.001 0.000 0.685 6 G HA3 0.186 4.146 3.960 -0.001 0.000 0.685 6 G C -1.282 173.462 174.900 -0.258 0.000 1.295 6 G CA -0.305 44.708 45.100 -0.145 0.000 0.941 6 G HN 1.013 nan 8.290 nan 0.000 0.554 7 N N -2.921 115.597 118.700 -0.302 0.000 3.157 7 N HA 0.687 5.427 4.740 -0.001 0.000 0.291 7 N C -0.342 174.875 175.510 -0.488 0.000 1.515 7 N CA -0.923 51.848 53.050 -0.465 0.000 0.807 7 N CB 0.674 39.037 38.487 -0.206 0.000 1.672 7 N HN 0.507 nan 8.380 nan 0.000 0.592 8 Y N -0.958 119.364 120.300 0.037 0.000 2.636 8 Y HA 0.463 5.012 4.550 -0.001 0.000 0.260 8 Y C 1.239 177.157 175.900 0.030 0.000 1.177 8 Y CA -0.625 57.499 58.100 0.040 0.000 1.209 8 Y CB 0.090 38.582 38.460 0.054 0.000 1.166 8 Y HN 0.464 nan 8.280 nan 0.000 0.531 9 K N 1.031 121.486 120.400 0.092 0.000 2.032 9 K HA -0.125 4.194 4.320 -0.001 0.000 0.209 9 K C 0.365 177.002 176.600 0.061 0.000 1.048 9 K CA 1.453 57.781 56.287 0.068 0.000 0.927 9 K CB 0.073 32.591 32.500 0.030 0.000 0.712 9 K HN 0.214 nan 8.250 nan 0.000 0.441 10 K N 0.032 120.463 120.400 0.052 0.000 2.295 10 K HA 0.314 4.634 4.320 -0.001 0.000 0.239 10 K C -2.677 173.953 176.600 0.049 0.000 0.991 10 K CA -2.416 53.894 56.287 0.039 0.000 0.845 10 K CB 1.579 34.090 32.500 0.019 0.000 1.197 10 K HN -0.204 nan 8.250 nan 0.000 0.441 11 P HA 0.145 nan 4.420 nan 0.000 0.272 11 P C -1.027 176.287 177.300 0.023 0.000 1.240 11 P CA -0.290 62.823 63.100 0.022 0.000 0.791 11 P CB 0.629 32.326 31.700 -0.006 0.000 0.978 12 K N 0.299 120.713 120.400 0.024 0.000 2.495 12 K HA 0.556 4.876 4.320 -0.001 0.000 0.268 12 K C -0.622 175.996 176.600 0.031 0.000 1.008 12 K CA -0.821 55.489 56.287 0.037 0.000 0.882 12 K CB 1.395 33.938 32.500 0.071 0.000 1.443 12 K HN 0.363 nan 8.250 nan 0.000 0.447 13 L N 1.807 123.072 121.223 0.070 0.000 2.317 13 L HA 0.505 4.844 4.340 -0.001 0.000 0.281 13 L C -0.187 176.838 176.870 0.258 0.000 1.024 13 L CA -0.913 54.003 54.840 0.127 0.000 0.810 13 L CB 0.872 42.988 42.059 0.095 0.000 1.240 13 L HN 0.266 nan 8.230 nan 0.000 0.427 14 L N 3.862 125.251 121.223 0.276 0.000 2.297 14 L HA 0.301 4.641 4.340 -0.001 0.000 0.277 14 L C -0.765 176.431 176.870 0.544 0.000 1.040 14 L CA -0.500 54.517 54.840 0.296 0.000 0.867 14 L CB 0.536 42.553 42.059 -0.071 0.000 1.244 14 L HN 0.473 nan 8.230 nan 0.000 0.433 15 Y N 3.635 124.186 120.300 0.418 0.000 2.365 15 Y HA 0.199 4.749 4.550 -0.001 0.000 0.340 15 Y C 0.048 176.029 175.900 0.135 0.000 1.016 15 Y CA -0.340 57.878 58.100 0.197 0.000 1.196 15 Y CB 1.019 39.536 38.460 0.095 0.000 1.167 15 Y HN 0.568 nan 8.280 nan 0.000 0.509 16 C N 6.433 125.328 119.300 -0.675 0.000 2.265 16 C HA 0.267 4.726 4.460 -0.001 0.000 0.332 16 C C 1.744 176.159 174.990 -0.958 0.000 1.248 16 C CA 0.172 58.682 59.018 -0.847 0.000 1.727 16 C CB -0.399 26.887 27.740 -0.757 0.000 2.348 16 C HN 1.138 nan 8.230 nan 0.000 0.519 17 S N 4.103 119.409 115.700 -0.657 0.000 2.365 17 S HA -0.183 4.286 4.470 -0.001 0.000 0.225 17 S C 1.954 176.349 174.600 -0.342 0.000 1.039 17 S CA 2.447 60.418 58.200 -0.382 0.000 1.033 17 S CB -0.458 62.605 63.200 -0.229 0.000 0.887 17 S HN 0.960 nan 8.310 nan 0.000 0.447 18 N N 0.643 119.125 118.700 -0.363 0.000 2.064 18 N HA -0.135 4.605 4.740 -0.001 0.000 0.200 18 N C 1.322 176.731 175.510 -0.168 0.000 1.028 18 N CA 2.279 55.178 53.050 -0.252 0.000 0.880 18 N CB -0.791 37.539 38.487 -0.262 0.000 1.062 18 N HN 0.457 nan 8.380 nan 0.000 0.454 19 G N -3.370 105.346 108.800 -0.140 0.000 3.274 19 G HA2 0.389 4.348 3.960 -0.001 0.000 0.250 19 G HA3 0.389 4.348 3.960 -0.001 0.000 0.250 19 G C 0.479 175.181 174.900 -0.330 0.000 1.024 19 G CA 0.323 45.384 45.100 -0.065 0.000 0.840 19 G HN 0.687 nan 8.290 nan 0.000 0.522 20 G N 0.316 108.855 108.800 -0.436 0.000 2.212 20 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.255 20 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.255 20 G C -0.186 174.291 174.900 -0.704 0.000 1.062 20 G CA 0.174 44.941 45.100 -0.555 0.000 0.815 20 G HN 0.739 nan 8.290 nan 0.000 0.497 21 H N -1.471 117.286 119.070 -0.521 0.000 2.573 21 H HA 0.709 5.264 4.556 -0.000 0.000 0.351 21 H C -0.135 174.967 175.328 -0.376 0.000 1.163 21 H CA -0.741 55.100 56.048 -0.345 0.000 1.205 21 H CB 0.973 30.648 29.762 -0.144 0.000 1.605 21 H HN 0.140 nan 8.280 nan 0.000 0.525 22 F N 1.224 121.296 119.950 0.204 0.000 2.404 22 F HA 0.190 4.717 4.527 -0.001 0.000 0.339 22 F C 0.047 175.940 175.800 0.155 0.000 1.105 22 F CA -0.981 57.136 58.000 0.196 0.000 1.087 22 F CB 0.691 39.795 39.000 0.174 0.000 1.143 22 F HN 0.262 nan 8.300 nan 0.000 0.491 23 L N 4.425 125.832 121.223 0.308 0.000 2.499 23 L HA 0.211 4.551 4.340 -0.001 0.000 0.273 23 L C -0.004 176.933 176.870 0.112 0.000 1.195 23 L CA 0.445 55.372 54.840 0.144 0.000 0.882 23 L CB 0.025 42.068 42.059 -0.026 0.000 1.133 23 L HN 0.709 nan 8.230 nan 0.000 0.483 24 R N 5.349 125.896 120.500 0.079 0.000 2.621 24 R HA 0.605 4.945 4.340 -0.001 0.000 0.292 24 R C -1.432 174.884 176.300 0.027 0.000 0.969 24 R CA -0.661 55.485 56.100 0.076 0.000 0.887 24 R CB 1.084 31.450 30.300 0.111 0.000 1.180 24 R HN 0.729 nan 8.270 nan 0.000 0.450 25 I N 6.469 127.053 120.570 0.023 0.000 2.371 25 I HA 0.226 4.396 4.170 -0.001 0.000 0.282 25 I C -0.129 175.940 176.117 -0.080 0.000 1.031 25 I CA -0.648 60.639 61.300 -0.021 0.000 1.180 25 I CB 1.282 39.262 38.000 -0.033 0.000 1.336 25 I HN 0.447 nan 8.210 nan 0.000 0.467 26 L N 7.772 128.922 121.223 -0.123 0.000 2.461 26 L HA 0.165 4.504 4.340 -0.001 0.000 0.272 26 L C -1.050 175.661 176.870 -0.265 0.000 1.197 26 L CA -1.293 53.382 54.840 -0.274 0.000 0.836 26 L CB 0.320 42.280 42.059 -0.163 0.000 1.105 26 L HN 0.328 nan 8.230 nan 0.000 0.477 27 P HA -0.196 nan 4.420 nan 0.000 0.217 27 P C 0.650 177.896 177.300 -0.091 0.000 1.148 27 P CA 1.200 64.178 63.100 -0.203 0.000 0.828 27 P CB -0.087 31.510 31.700 -0.171 0.000 0.783 28 D N -1.588 118.763 120.400 -0.082 0.000 2.363 28 D HA 0.044 4.683 4.640 -0.001 0.000 0.226 28 D C 1.446 177.744 176.300 -0.003 0.000 1.020 28 D CA 0.727 54.708 54.000 -0.032 0.000 0.892 28 D CB -0.930 39.853 40.800 -0.028 0.000 0.900 28 D HN 0.280 nan 8.370 nan 0.000 0.531 29 G N -0.829 107.970 108.800 -0.002 0.000 2.194 29 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.236 29 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.236 29 G C 0.495 175.432 174.900 0.062 0.000 0.987 29 G CA 0.253 45.386 45.100 0.055 0.000 0.635 29 G HN 0.483 nan 8.290 nan 0.000 0.520 30 T N 0.799 115.364 114.554 0.018 0.000 2.926 30 T HA 0.484 4.833 4.350 -0.001 0.000 0.307 30 T C 0.277 174.983 174.700 0.009 0.000 1.059 30 T CA 0.504 62.615 62.100 0.017 0.000 1.122 30 T CB 2.043 70.906 68.868 -0.008 0.000 0.972 30 T HN 0.635 nan 8.240 nan 0.000 0.545 31 V N 4.252 124.176 119.914 0.016 0.000 2.588 31 V HA 0.640 4.760 4.120 -0.001 0.000 0.304 31 V C -0.436 175.655 176.094 -0.004 0.000 1.042 31 V CA -0.796 61.506 62.300 0.003 0.000 0.877 31 V CB 1.935 33.760 31.823 0.004 0.000 0.996 31 V HN 1.110 nan 8.190 nan 0.000 0.425 32 D N 2.803 123.200 120.400 -0.005 0.000 3.145 32 D HA 0.578 5.217 4.640 -0.001 0.000 0.345 32 D C -0.318 175.981 176.300 -0.003 0.000 1.391 32 D CA -0.088 53.899 54.000 -0.020 0.000 0.930 32 D CB 1.426 42.210 40.800 -0.027 0.000 1.451 32 D HN 0.786 nan 8.370 nan 0.000 0.555 33 G N -1.602 107.174 108.800 -0.041 0.000 2.563 33 G HA2 0.559 4.518 3.960 -0.001 0.000 0.302 33 G HA3 0.559 4.518 3.960 -0.001 0.000 0.302 33 G C -1.408 173.554 174.900 0.104 0.000 1.301 33 G CA -0.472 44.639 45.100 0.019 0.000 0.965 33 G HN 0.524 nan 8.290 nan 0.000 0.480 34 T N -0.537 114.186 114.554 0.282 0.000 2.909 34 T HA 0.424 4.774 4.350 -0.001 0.000 0.299 34 T C 0.739 175.670 174.700 0.384 0.000 1.073 34 T CA -0.692 61.606 62.100 0.329 0.000 0.999 34 T CB 1.526 70.535 68.868 0.236 0.000 1.098 34 T HN 0.402 nan 8.240 nan 0.000 0.477 35 R N 1.320 121.981 120.500 0.269 0.000 2.300 35 R HA 0.103 4.443 4.340 -0.001 0.000 0.199 35 R C -0.144 176.345 176.300 0.314 0.000 0.920 35 R CA -0.074 56.126 56.100 0.166 0.000 1.046 35 R CB 0.080 30.372 30.300 -0.015 0.000 0.984 35 R HN 0.532 nan 8.270 nan 0.000 0.493 36 D N 1.522 122.082 120.400 0.268 0.000 2.359 36 D HA 0.004 4.644 4.640 -0.001 0.000 0.250 36 D C 0.907 177.292 176.300 0.142 0.000 1.264 36 D CA 0.100 54.210 54.000 0.183 0.000 0.911 36 D CB 0.567 41.433 40.800 0.110 0.000 1.056 36 D HN -0.132 nan 8.370 nan 0.000 0.499 37 R N 1.916 122.481 120.500 0.109 0.000 2.241 37 R HA -0.107 4.232 4.340 -0.001 0.000 0.224 37 R C 1.599 177.801 176.300 -0.162 0.000 1.101 37 R CA 1.142 57.150 56.100 -0.154 0.000 0.995 37 R CB 0.076 30.334 30.300 -0.070 0.000 0.870 37 R HN 0.514 nan 8.270 nan 0.000 0.463 38 S N -0.288 115.374 115.700 -0.063 0.000 2.558 38 S HA -0.047 4.423 4.470 -0.001 0.000 0.217 38 S C 0.549 175.105 174.600 -0.073 0.000 0.975 38 S CA -0.288 57.874 58.200 -0.065 0.000 0.912 38 S CB 0.070 63.251 63.200 -0.030 0.000 0.776 38 S HN 0.125 nan 8.310 nan 0.000 0.526 39 D N 1.654 122.018 120.400 -0.059 0.000 2.493 39 D HA -0.003 4.636 4.640 -0.001 0.000 0.240 39 D C 0.547 176.768 176.300 -0.132 0.000 1.142 39 D CA 0.199 54.168 54.000 -0.051 0.000 0.872 39 D CB 0.830 41.647 40.800 0.028 0.000 1.173 39 D HN 0.253 nan 8.370 nan 0.000 0.467 40 Q N 2.343 122.002 119.800 -0.236 0.000 2.451 40 Q HA -0.068 4.272 4.340 -0.001 0.000 0.206 40 Q C 0.477 176.183 176.000 -0.490 0.000 0.947 40 Q CA 0.734 56.311 55.803 -0.377 0.000 0.937 40 Q CB -0.030 28.436 28.738 -0.452 0.000 1.025 40 Q HN 0.610 nan 8.270 nan 0.000 0.511 41 H N -0.443 118.612 119.070 -0.026 0.000 2.505 41 H HA 0.194 4.750 4.556 -0.001 0.000 0.286 41 H C 1.494 176.808 175.328 -0.023 0.000 1.072 41 H CA -0.105 55.929 56.048 -0.024 0.000 1.141 41 H CB 0.172 29.928 29.762 -0.010 0.000 1.550 41 H HN 0.195 nan 8.280 nan 0.000 0.547 42 I N -2.318 118.264 120.570 0.020 0.000 4.057 42 I HA 0.187 4.356 4.170 -0.001 0.000 0.334 42 I C -0.325 175.773 176.117 -0.032 0.000 1.308 42 I CA -0.353 60.954 61.300 0.013 0.000 1.125 42 I CB 0.344 38.339 38.000 -0.009 0.000 1.034 42 I HN -0.123 nan 8.210 nan 0.000 0.401 43 Q N 3.110 122.876 119.800 -0.056 0.000 2.323 43 Q HA 0.596 4.935 4.340 -0.001 0.000 0.257 43 Q C -0.978 174.993 176.000 -0.047 0.000 1.022 43 Q CA 0.533 56.300 55.803 -0.060 0.000 0.919 43 Q CB 1.207 29.901 28.738 -0.073 0.000 1.220 43 Q HN 0.446 nan 8.270 nan 0.000 0.427 44 L N 1.897 123.094 121.223 -0.043 0.000 2.346 44 L HA 0.527 4.867 4.340 -0.001 0.000 0.276 44 L C -0.311 176.537 176.870 -0.038 0.000 1.006 44 L CA -1.242 53.563 54.840 -0.057 0.000 0.817 44 L CB 1.772 43.781 42.059 -0.082 0.000 1.272 44 L HN 0.410 nan 8.230 nan 0.000 0.421 45 Q N 2.586 122.356 119.800 -0.050 0.000 2.325 45 Q HA 0.581 4.921 4.340 -0.001 0.000 0.262 45 Q C -1.466 174.530 176.000 -0.008 0.000 0.968 45 Q CA -0.281 55.512 55.803 -0.017 0.000 0.877 45 Q CB 1.522 30.240 28.738 -0.034 0.000 1.253 45 Q HN 0.462 nan 8.270 nan 0.000 0.448 46 L N 2.472 123.727 121.223 0.054 0.000 2.360 46 L HA 0.750 5.090 4.340 -0.001 0.000 0.271 46 L C -0.368 176.442 176.870 -0.101 0.000 1.057 46 L CA 0.041 54.892 54.840 0.019 0.000 0.803 46 L CB 1.952 44.099 42.059 0.147 0.000 1.207 46 L HN 0.888 nan 8.230 nan 0.000 0.445 47 S N 0.436 115.967 115.700 -0.283 0.000 2.556 47 S HA 0.915 5.384 4.470 -0.001 0.000 0.271 47 S C -1.003 173.304 174.600 -0.488 0.000 1.135 47 S CA -0.795 57.195 58.200 -0.351 0.000 0.858 47 S CB 1.610 64.806 63.200 -0.006 0.000 1.114 47 S HN 0.771 nan 8.310 nan 0.000 0.468 48 A N 0.904 123.455 122.820 -0.449 0.000 2.305 48 A HA 0.757 5.077 4.320 -0.001 0.000 0.322 48 A C 0.667 178.209 177.584 -0.070 0.000 1.187 48 A CA -0.421 51.458 52.037 -0.263 0.000 0.825 48 A CB 1.026 19.969 19.000 -0.096 0.000 1.164 48 A HN 0.913 nan 8.150 nan 0.000 0.498 49 E N 1.553 121.689 120.200 -0.106 0.000 2.041 49 E HA 0.157 4.507 4.350 -0.001 0.000 0.202 49 E C 0.586 177.177 176.600 -0.016 0.000 0.945 49 E CA 1.232 57.591 56.400 -0.069 0.000 0.878 49 E CB -0.083 29.490 29.700 -0.212 0.000 0.886 49 E HN 0.598 nan 8.360 nan 0.000 0.487 50 S N -0.474 115.215 115.700 -0.019 0.000 2.745 50 S HA 0.425 4.895 4.470 -0.001 0.000 0.292 50 S C -0.611 174.036 174.600 0.078 0.000 1.133 50 S CA -0.769 57.450 58.200 0.032 0.000 0.998 50 S CB 1.601 64.817 63.200 0.028 0.000 1.087 50 S HN 0.172 nan 8.310 nan 0.000 0.551 51 V N 1.858 121.852 119.914 0.132 0.000 2.557 51 V HA 0.351 4.470 4.120 -0.001 0.000 0.301 51 V C 1.466 177.687 176.094 0.212 0.000 1.026 51 V CA 1.429 63.842 62.300 0.188 0.000 1.137 51 V CB -0.313 31.667 31.823 0.261 0.000 0.917 51 V HN 1.275 nan 8.190 nan 0.000 0.484 52 G N 3.850 112.716 108.800 0.109 0.000 2.176 52 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.253 52 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.253 52 G C 0.010 174.952 174.900 0.069 0.000 0.979 52 G CA 0.221 45.336 45.100 0.025 0.000 0.641 52 G HN 0.691 nan 8.290 nan 0.000 0.530 53 E N -0.046 120.188 120.200 0.056 0.000 2.171 53 E HA 0.601 4.951 4.350 -0.001 0.000 0.271 53 E C 0.125 176.677 176.600 -0.080 0.000 0.916 53 E CA -0.392 56.001 56.400 -0.012 0.000 0.774 53 E CB 2.677 32.333 29.700 -0.073 0.000 1.128 53 E HN 0.805 nan 8.360 nan 0.000 0.403 54 V N -0.140 119.735 119.914 -0.067 0.000 3.130 54 V HA 0.564 4.683 4.120 -0.001 0.000 0.310 54 V C -1.467 174.553 176.094 -0.124 0.000 1.158 54 V CA -0.915 61.313 62.300 -0.120 0.000 1.029 54 V CB 1.251 33.078 31.823 0.007 0.000 1.057 54 V HN 0.525 nan 8.190 nan 0.000 0.436 55 Y N 1.213 121.544 120.300 0.053 0.000 2.409 55 Y HA 0.782 5.332 4.550 -0.001 0.000 0.339 55 Y C 0.062 176.004 175.900 0.069 0.000 1.033 55 Y CA -1.182 57.006 58.100 0.146 0.000 1.094 55 Y CB 1.970 40.559 38.460 0.214 0.000 1.210 55 Y HN 0.573 nan 8.280 nan 0.000 0.456 56 I N 3.645 124.373 120.570 0.263 0.000 2.420 56 I HA 0.333 4.502 4.170 -0.001 0.000 0.282 56 I C -0.637 175.459 176.117 -0.035 0.000 1.019 56 I CA -0.633 60.673 61.300 0.010 0.000 1.130 56 I CB 1.240 39.128 38.000 -0.187 0.000 1.262 56 I HN 0.401 nan 8.210 nan 0.000 0.454 57 K N 4.387 124.704 120.400 -0.138 0.000 2.270 57 K HA 0.447 4.766 4.320 -0.001 0.000 0.255 57 K C -0.222 176.252 176.600 -0.209 0.000 0.936 57 K CA -0.481 55.621 56.287 -0.307 0.000 0.809 57 K CB 1.930 34.093 32.500 -0.562 0.000 1.131 57 K HN 0.503 nan 8.250 nan 0.000 0.427 58 S N 2.136 117.723 115.700 -0.189 0.000 2.498 58 S HA -0.014 4.456 4.470 -0.001 0.000 0.281 58 S C 1.200 175.738 174.600 -0.103 0.000 1.265 58 S CA 0.075 58.213 58.200 -0.102 0.000 1.071 58 S CB 0.539 63.708 63.200 -0.052 0.000 0.894 58 S HN 0.738 nan 8.310 nan 0.000 0.491 59 T N 2.147 116.658 114.554 -0.073 0.000 2.951 59 T HA -0.048 4.302 4.350 -0.001 0.000 0.268 59 T C 1.450 176.122 174.700 -0.047 0.000 1.073 59 T CA 1.124 63.184 62.100 -0.067 0.000 1.134 59 T CB -0.329 68.506 68.868 -0.056 0.000 0.884 59 T HN 0.668 nan 8.240 nan 0.000 0.479 60 E N 1.974 122.160 120.200 -0.023 0.000 2.076 60 E HA -0.071 4.278 4.350 -0.001 0.000 0.190 60 E C 2.233 178.852 176.600 0.033 0.000 0.979 60 E CA 1.753 58.153 56.400 0.001 0.000 0.807 60 E CB -0.342 29.358 29.700 -0.001 0.000 0.761 60 E HN 0.732 nan 8.360 nan 0.000 0.454 61 T N -4.675 109.902 114.554 0.038 0.000 2.971 61 T HA 0.342 4.691 4.350 -0.001 0.000 0.252 61 T C 1.529 176.212 174.700 -0.029 0.000 1.022 61 T CA 0.522 62.634 62.100 0.019 0.000 0.980 61 T CB 0.540 69.424 68.868 0.025 0.000 1.044 61 T HN 0.319 nan 8.240 nan 0.000 0.501 62 G N 1.345 110.097 108.800 -0.080 0.000 2.179 62 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.260 62 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.260 62 G C -0.080 174.692 174.900 -0.213 0.000 0.977 62 G CA 0.168 45.181 45.100 -0.146 0.000 0.641 62 G HN 0.700 nan 8.290 nan 0.000 0.533 63 Q N -0.516 119.204 119.800 -0.134 0.000 2.352 63 Q HA 0.495 4.834 4.340 -0.001 0.000 0.260 63 Q C -0.503 175.389 176.000 -0.179 0.000 0.976 63 Q CA -0.100 55.658 55.803 -0.075 0.000 0.881 63 Q CB 0.555 29.284 28.738 -0.015 0.000 1.235 63 Q HN 0.437 nan 8.270 nan 0.000 0.419 64 Y N 1.031 121.297 120.300 -0.057 0.000 2.323 64 Y HA 0.231 4.780 4.550 -0.001 0.000 0.331 64 Y C -0.016 175.841 175.900 -0.072 0.000 1.092 64 Y CA -0.881 57.189 58.100 -0.050 0.000 1.150 64 Y CB 0.765 39.193 38.460 -0.053 0.000 1.200 64 Y HN 0.504 nan 8.280 nan 0.000 0.472 65 L N 3.444 124.732 121.223 0.109 0.000 2.453 65 L HA 0.547 4.886 4.340 -0.001 0.000 0.272 65 L C -0.213 176.747 176.870 0.150 0.000 1.182 65 L CA 0.321 55.180 54.840 0.032 0.000 0.858 65 L CB -0.252 41.763 42.059 -0.074 0.000 1.120 65 L HN 0.736 nan 8.230 nan 0.000 0.474 66 A N 6.177 128.941 122.820 -0.094 0.000 2.587 66 A HA 0.706 5.026 4.320 -0.001 0.000 0.293 66 A C -1.184 176.401 177.584 0.002 0.000 1.087 66 A CA -0.685 51.273 52.037 -0.132 0.000 0.692 66 A CB 1.380 20.003 19.000 -0.629 0.000 1.291 66 A HN 0.767 nan 8.150 nan 0.000 0.407 67 M N 2.531 122.280 119.600 0.249 0.000 2.190 67 M HA 0.410 4.889 4.480 -0.001 0.000 0.312 67 M C -0.769 175.806 176.300 0.458 0.000 0.990 67 M CA -0.616 54.909 55.300 0.376 0.000 0.927 67 M CB 1.017 33.875 32.600 0.430 0.000 1.571 67 M HN 0.959 nan 8.290 nan 0.000 0.427 68 D N 2.193 122.877 120.400 0.474 0.000 2.380 68 D HA 0.021 4.660 4.640 -0.001 0.000 0.254 68 D C 0.788 177.272 176.300 0.305 0.000 1.288 68 D CA -0.140 54.071 54.000 0.353 0.000 1.008 68 D CB 0.277 41.152 40.800 0.125 0.000 1.099 68 D HN 0.590 nan 8.370 nan 0.000 0.537 69 T N -1.711 112.993 114.554 0.249 0.000 2.849 69 T HA -0.140 4.209 4.350 -0.001 0.000 0.270 69 T C 0.565 175.387 174.700 0.204 0.000 1.066 69 T CA 1.271 63.526 62.100 0.259 0.000 1.130 69 T CB -0.442 68.535 68.868 0.181 0.000 0.864 69 T HN 0.338 nan 8.240 nan 0.000 0.481 70 D N -0.347 120.113 120.400 0.099 0.000 2.368 70 D HA 0.285 4.925 4.640 -0.001 0.000 0.218 70 D C 1.381 177.553 176.300 -0.213 0.000 1.112 70 D CA 0.620 54.620 54.000 0.001 0.000 0.834 70 D CB 0.136 40.930 40.800 -0.010 0.000 0.953 70 D HN 0.527 nan 8.370 nan 0.000 0.505 71 G N 1.006 109.649 108.800 -0.262 0.000 2.143 71 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.249 71 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.249 71 G C 0.270 175.044 174.900 -0.211 0.000 0.981 71 G CA -0.131 44.630 45.100 -0.566 0.000 0.665 71 G HN 0.337 nan 8.290 nan 0.000 0.528 72 L N 0.671 121.869 121.223 -0.041 0.000 2.292 72 L HA 0.539 4.879 4.340 -0.001 0.000 0.284 72 L C 1.108 178.079 176.870 0.169 0.000 1.065 72 L CA -0.917 53.942 54.840 0.032 0.000 0.806 72 L CB 1.190 43.266 42.059 0.028 0.000 1.175 72 L HN 0.025 nan 8.230 nan 0.000 0.431 73 L N 4.025 125.329 121.223 0.135 0.000 2.397 73 L HA 0.303 4.642 4.340 -0.001 0.000 0.271 73 L C -0.540 176.467 176.870 0.228 0.000 1.148 73 L CA -0.158 54.779 54.840 0.162 0.000 0.825 73 L CB 0.471 42.569 42.059 0.064 0.000 1.117 73 L HN 0.512 nan 8.230 nan 0.000 0.456 74 Y N 0.314 120.660 120.300 0.078 0.000 2.638 74 Y HA 0.727 5.276 4.550 -0.001 0.000 0.335 74 Y C -0.243 175.702 175.900 0.074 0.000 1.155 74 Y CA -1.524 56.611 58.100 0.058 0.000 1.046 74 Y CB 1.174 39.666 38.460 0.053 0.000 1.303 74 Y HN 0.454 nan 8.280 nan 0.000 0.460 75 G N 1.138 109.996 108.800 0.097 0.000 2.320 75 G HA2 0.440 4.400 3.960 -0.001 0.000 0.300 75 G HA3 0.440 4.400 3.960 -0.001 0.000 0.300 75 G C -1.063 173.912 174.900 0.124 0.000 1.126 75 G CA -0.508 44.602 45.100 0.018 0.000 0.896 75 G HN 0.702 nan 8.290 nan 0.000 0.436 76 S N 1.365 117.088 115.700 0.037 0.000 2.489 76 S HA 0.243 4.712 4.470 -0.001 0.000 0.291 76 S C 1.155 175.871 174.600 0.193 0.000 1.151 76 S CA -0.708 57.603 58.200 0.184 0.000 1.082 76 S CB 1.384 64.656 63.200 0.120 0.000 1.019 76 S HN 0.559 nan 8.310 nan 0.000 0.492 77 Q N 1.792 121.691 119.800 0.165 0.000 2.230 77 Q HA 0.032 4.371 4.340 -0.001 0.000 0.202 77 Q C 0.769 176.863 176.000 0.158 0.000 0.963 77 Q CA 0.882 56.768 55.803 0.139 0.000 0.866 77 Q CB -0.248 28.544 28.738 0.089 0.000 0.931 77 Q HN 0.867 nan 8.270 nan 0.000 0.452 78 T N -1.060 113.546 114.554 0.087 0.000 2.907 78 T HA 0.519 4.869 4.350 -0.001 0.000 0.292 78 T C -2.875 171.645 174.700 -0.300 0.000 1.043 78 T CA -2.306 59.762 62.100 -0.054 0.000 1.003 78 T CB 2.527 71.367 68.868 -0.047 0.000 1.084 78 T HN -0.191 nan 8.240 nan 0.000 0.483 79 P HA 0.319 nan 4.420 nan 0.000 0.276 79 P C -1.068 176.036 177.300 -0.327 0.000 1.235 79 P CA -0.198 62.365 63.100 -0.895 0.000 0.772 79 P CB 0.448 31.419 31.700 -1.215 0.000 0.871 80 N N 0.390 118.995 118.700 -0.158 0.000 3.157 80 N HA 0.128 4.867 4.740 -0.001 0.000 0.291 80 N C 0.824 176.326 175.510 -0.012 0.000 1.515 80 N CA -0.926 52.094 53.050 -0.049 0.000 0.807 80 N CB 0.304 38.786 38.487 -0.008 0.000 1.672 80 N HN 0.346 nan 8.380 nan 0.000 0.592 81 E N -0.714 119.471 120.200 -0.026 0.000 2.267 81 E HA -0.210 4.139 4.350 -0.001 0.000 0.197 81 E C 0.277 176.815 176.600 -0.103 0.000 0.998 81 E CA 1.267 57.628 56.400 -0.065 0.000 0.830 81 E CB -0.293 29.360 29.700 -0.077 0.000 0.751 81 E HN 0.703 nan 8.360 nan 0.000 0.491 82 E N -0.277 119.898 120.200 -0.043 0.000 2.481 82 E HA -0.013 4.336 4.350 -0.001 0.000 0.195 82 E C 1.237 177.743 176.600 -0.157 0.000 1.047 82 E CA 0.432 56.810 56.400 -0.037 0.000 0.867 82 E CB 0.155 29.949 29.700 0.157 0.000 0.858 82 E HN 0.382 nan 8.360 nan 0.000 0.513 83 C N 0.631 119.865 119.300 -0.109 0.000 2.696 83 C HA 0.218 4.678 4.460 -0.001 0.000 0.264 83 C C 0.974 175.880 174.990 -0.141 0.000 1.288 83 C CA -0.464 58.552 59.018 -0.004 0.000 1.717 83 C CB -0.695 27.153 27.740 0.180 0.000 1.893 83 C HN 0.239 nan 8.230 nan 0.000 0.577 84 L N 0.996 121.977 121.223 -0.402 0.000 2.326 84 L HA 0.464 4.803 4.340 -0.001 0.000 0.278 84 L C -0.678 175.791 176.870 -0.667 0.000 1.092 84 L CA 0.156 54.715 54.840 -0.468 0.000 0.810 84 L CB 0.603 42.429 42.059 -0.388 0.000 1.153 84 L HN 0.121 nan 8.230 nan 0.000 0.439 85 F N 2.647 122.566 119.950 -0.052 0.000 2.563 85 F HA 0.468 4.995 4.527 -0.001 0.000 0.316 85 F C -0.263 175.562 175.800 0.041 0.000 1.076 85 F CA -0.717 57.310 58.000 0.044 0.000 0.921 85 F CB 1.644 40.744 39.000 0.166 0.000 1.209 85 F HN 0.132 nan 8.300 nan 0.000 0.462 86 L N 2.417 123.761 121.223 0.203 0.000 2.268 86 L HA 0.326 4.666 4.340 -0.001 0.000 0.289 86 L C 0.090 177.000 176.870 0.066 0.000 1.064 86 L CA -0.251 54.653 54.840 0.106 0.000 0.824 86 L CB 0.674 42.772 42.059 0.065 0.000 1.202 86 L HN 0.642 nan 8.230 nan 0.000 0.433 87 E N 5.298 125.508 120.200 0.017 0.000 2.152 87 E HA 0.299 4.649 4.350 -0.001 0.000 0.285 87 E C -0.757 175.736 176.600 -0.177 0.000 1.043 87 E CA -0.635 55.641 56.400 -0.207 0.000 0.839 87 E CB 0.690 30.376 29.700 -0.024 0.000 1.069 87 E HN 0.455 nan 8.360 nan 0.000 0.399 88 R N 3.130 123.508 120.500 -0.202 0.000 2.867 88 R HA 0.395 4.734 4.340 -0.001 0.000 0.268 88 R C -0.771 175.499 176.300 -0.051 0.000 1.014 88 R CA -1.137 54.908 56.100 -0.092 0.000 0.946 88 R CB 1.060 31.375 30.300 0.025 0.000 1.208 88 R HN 0.540 nan 8.270 nan 0.000 0.477 89 L N 1.115 122.330 121.223 -0.014 0.000 2.395 89 L HA 0.347 4.687 4.340 -0.001 0.000 0.269 89 L C -0.357 176.575 176.870 0.104 0.000 1.133 89 L CA 0.292 55.151 54.840 0.032 0.000 0.812 89 L CB 0.708 42.777 42.059 0.016 0.000 1.125 89 L HN 0.578 nan 8.230 nan 0.000 0.452 90 E N 2.296 122.591 120.200 0.158 0.000 2.331 90 E HA 0.319 4.669 4.350 -0.001 0.000 0.275 90 E C -0.828 175.927 176.600 0.259 0.000 0.895 90 E CA -0.292 56.231 56.400 0.205 0.000 0.753 90 E CB 1.198 31.027 29.700 0.214 0.000 1.216 90 E HN 0.603 nan 8.360 nan 0.000 0.434 91 E N 2.607 122.931 120.200 0.207 0.000 2.539 91 E HA -0.332 4.018 4.350 -0.001 0.000 0.253 91 E C -0.671 176.045 176.600 0.193 0.000 1.145 91 E CA 0.783 57.309 56.400 0.211 0.000 0.738 91 E CB -1.608 28.268 29.700 0.293 0.000 1.308 91 E HN 0.794 nan 8.360 nan 0.000 0.409 92 N N -1.973 116.813 118.700 0.143 0.000 2.693 92 N HA -0.282 4.458 4.740 -0.001 0.000 0.249 92 N C 0.310 175.901 175.510 0.136 0.000 1.119 92 N CA 1.647 54.760 53.050 0.105 0.000 0.717 92 N CB -0.805 37.724 38.487 0.070 0.000 1.071 92 N HN 0.659 nan 8.380 nan 0.000 0.555 93 H N -2.814 116.251 119.070 -0.009 0.000 2.040 93 H HA 0.230 4.785 4.556 -0.001 0.000 0.152 93 H C -0.319 174.894 175.328 -0.191 0.000 0.955 93 H CA 0.200 56.147 56.048 -0.169 0.000 0.849 93 H CB 0.230 29.771 29.762 -0.369 0.000 0.800 93 H HN 0.158 nan 8.280 nan 0.000 0.375 94 Y N 0.919 121.207 120.300 -0.021 0.000 2.340 94 Y HA 0.399 4.948 4.550 -0.001 0.000 0.327 94 Y C 0.206 176.102 175.900 -0.006 0.000 1.321 94 Y CA -0.630 57.436 58.100 -0.058 0.000 1.433 94 Y CB 0.431 38.911 38.460 0.034 0.000 1.373 94 Y HN 0.169 nan 8.280 nan 0.000 0.538 95 N N -0.258 118.593 118.700 0.251 0.000 2.362 95 N HA 0.432 5.171 4.740 -0.001 0.000 0.298 95 N C -1.036 174.553 175.510 0.131 0.000 1.048 95 N CA -0.682 52.430 53.050 0.104 0.000 0.858 95 N CB 1.601 40.159 38.487 0.118 0.000 1.218 95 N HN 0.625 nan 8.380 nan 0.000 0.488 96 T N -1.457 113.045 114.554 -0.087 0.000 2.908 96 T HA 0.617 4.967 4.350 -0.001 0.000 0.290 96 T C -1.161 173.337 174.700 -0.336 0.000 1.034 96 T CA -0.613 61.523 62.100 0.060 0.000 1.010 96 T CB 0.886 69.910 68.868 0.260 0.000 1.068 96 T HN 0.281 nan 8.240 nan 0.000 0.481 97 Y N 0.910 121.363 120.300 0.254 0.000 2.363 97 Y HA 0.559 5.108 4.550 -0.001 0.000 0.325 97 Y C -0.172 175.848 175.900 0.201 0.000 0.984 97 Y CA -1.119 57.064 58.100 0.138 0.000 1.248 97 Y CB 1.173 39.542 38.460 -0.150 0.000 1.116 97 Y HN 0.589 nan 8.280 nan 0.000 0.470 98 I N 2.136 122.833 120.570 0.211 0.000 2.359 98 I HA 0.222 4.392 4.170 -0.001 0.000 0.294 98 I C 0.409 176.662 176.117 0.228 0.000 0.987 98 I CA -0.743 60.552 61.300 -0.009 0.000 1.225 98 I CB 1.618 39.438 38.000 -0.300 0.000 1.366 98 I HN 0.513 nan 8.210 nan 0.000 0.466 99 S N 5.907 121.742 115.700 0.225 0.000 2.509 99 S HA -0.013 4.457 4.470 -0.001 0.000 0.287 99 S C 1.220 175.760 174.600 -0.101 0.000 1.248 99 S CA -0.096 58.137 58.200 0.055 0.000 1.089 99 S CB 0.344 63.698 63.200 0.256 0.000 0.900 99 S HN 0.753 nan 8.310 nan 0.000 0.496 100 K N 4.376 124.633 120.400 -0.238 0.000 2.026 100 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 100 K C 2.061 178.529 176.600 -0.221 0.000 1.048 100 K CA 1.768 57.939 56.287 -0.194 0.000 0.929 100 K CB -0.259 32.118 32.500 -0.206 0.000 0.713 100 K HN 0.695 nan 8.250 nan 0.000 0.439 101 K N 0.009 120.236 120.400 -0.289 0.000 2.063 101 K HA -0.166 4.154 4.320 -0.001 0.000 0.208 101 K C 1.033 177.281 176.600 -0.587 0.000 1.048 101 K CA 1.634 57.666 56.287 -0.426 0.000 0.928 101 K CB -0.018 32.187 32.500 -0.492 0.000 0.713 101 K HN 0.346 nan 8.250 nan 0.000 0.442 102 H N -0.762 118.175 119.070 -0.221 0.000 2.488 102 H HA 0.301 4.856 4.556 -0.001 0.000 0.294 102 H C 1.147 176.263 175.328 -0.354 0.000 1.088 102 H CA 0.396 56.205 56.048 -0.398 0.000 1.086 102 H CB 0.600 29.980 29.762 -0.638 0.000 1.569 102 H HN 0.324 nan 8.280 nan 0.000 0.548 103 A N 1.763 124.480 122.820 -0.171 0.000 1.917 103 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 103 A C 2.370 179.879 177.584 -0.125 0.000 1.182 103 A CA 1.821 53.777 52.037 -0.136 0.000 0.633 103 A CB -0.113 18.826 19.000 -0.101 0.000 0.819 103 A HN 0.482 nan 8.150 nan 0.000 0.448 104 E N 0.786 120.907 120.200 -0.133 0.000 2.209 104 E HA -0.220 4.129 4.350 -0.001 0.000 0.196 104 E C 1.257 177.798 176.600 -0.099 0.000 0.993 104 E CA 1.577 57.921 56.400 -0.094 0.000 0.819 104 E CB -0.449 29.194 29.700 -0.096 0.000 0.745 104 E HN 0.703 nan 8.360 nan 0.000 0.477 105 K N 0.331 120.602 120.400 -0.216 0.000 2.444 105 K HA 0.049 4.369 4.320 -0.001 0.000 0.193 105 K C -0.193 176.385 176.600 -0.036 0.000 1.024 105 K CA 0.183 56.324 56.287 -0.243 0.000 1.077 105 K CB -0.026 32.019 32.500 -0.759 0.000 0.833 105 K HN -0.018 nan 8.250 nan 0.000 0.517 106 N N 0.505 119.180 118.700 -0.043 0.000 2.727 106 N HA -0.149 4.591 4.740 -0.001 0.000 0.251 106 N C -1.635 173.989 175.510 0.190 0.000 1.040 106 N CA 0.760 53.808 53.050 -0.005 0.000 0.712 106 N CB -1.393 37.222 38.487 0.214 0.000 0.912 106 N HN 0.242 nan 8.380 nan 0.000 0.545 107 W N 0.679 121.900 121.300 -0.131 0.000 2.335 107 W HA 0.536 5.195 4.660 -0.001 0.000 0.307 107 W C 0.392 176.856 176.519 -0.091 0.000 1.117 107 W CA -0.580 56.763 57.345 -0.003 0.000 1.228 107 W CB -0.133 29.348 29.460 0.034 0.000 1.240 107 W HN -0.008 nan 8.180 nan 0.000 0.468 108 F N 1.158 121.246 119.950 0.230 0.000 2.541 108 F HA 0.529 5.056 4.527 -0.001 0.000 0.331 108 F C 0.353 176.250 175.800 0.162 0.000 1.057 108 F CA -1.391 56.716 58.000 0.178 0.000 0.975 108 F CB 0.589 39.627 39.000 0.063 0.000 1.246 108 F HN -0.279 nan 8.300 nan 0.000 0.484 109 V N 1.247 121.383 119.914 0.369 0.000 2.530 109 V HA 0.664 4.784 4.120 -0.001 0.000 0.282 109 V C 0.322 176.617 176.094 0.336 0.000 1.048 109 V CA -0.000 62.410 62.300 0.184 0.000 0.997 109 V CB 0.593 32.350 31.823 -0.111 0.000 0.987 109 V HN 0.883 nan 8.190 nan 0.000 0.477 110 G N 4.220 113.166 108.800 0.242 0.000 2.703 110 G HA2 0.650 4.610 3.960 -0.001 0.000 0.294 110 G HA3 0.650 4.610 3.960 -0.001 0.000 0.294 110 G C -1.831 173.125 174.900 0.093 0.000 1.451 110 G CA -0.707 44.508 45.100 0.191 0.000 0.869 110 G HN 0.573 nan 8.290 nan 0.000 0.516 111 L N 0.943 122.155 121.223 -0.018 0.000 2.365 111 L HA 0.515 4.854 4.340 -0.001 0.000 0.273 111 L C 0.356 177.138 176.870 -0.145 0.000 1.000 111 L CA -0.924 53.870 54.840 -0.076 0.000 0.819 111 L CB 2.402 44.422 42.059 -0.066 0.000 1.284 111 L HN 0.409 nan 8.230 nan 0.000 0.418 112 K N 1.390 121.705 120.400 -0.142 0.000 2.120 112 K HA 0.228 4.548 4.320 -0.001 0.000 0.245 112 K C 0.655 177.185 176.600 -0.117 0.000 1.024 112 K CA -0.517 55.692 56.287 -0.130 0.000 0.906 112 K CB 0.994 33.428 32.500 -0.111 0.000 1.051 112 K HN 0.405 nan 8.250 nan 0.000 0.491 113 K N 0.947 121.306 120.400 -0.070 0.000 2.152 113 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 113 K C 1.262 177.908 176.600 0.076 0.000 1.048 113 K CA 1.774 58.064 56.287 0.004 0.000 0.933 113 K CB -0.162 32.329 32.500 -0.016 0.000 0.721 113 K HN 0.510 nan 8.250 nan 0.000 0.447 114 N N -0.449 118.230 118.700 -0.035 0.000 2.461 114 N HA 0.003 4.742 4.740 -0.001 0.000 0.188 114 N C 0.890 176.257 175.510 -0.238 0.000 1.134 114 N CA 0.897 53.919 53.050 -0.047 0.000 0.878 114 N CB 0.506 38.968 38.487 -0.042 0.000 0.972 114 N HN 0.213 nan 8.380 nan 0.000 0.456 115 G N -0.649 107.800 108.800 -0.585 0.000 2.176 115 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.253 115 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.253 115 G C 0.035 174.697 174.900 -0.397 0.000 0.979 115 G CA 0.439 44.948 45.100 -0.986 0.000 0.641 115 G HN 0.888 nan 8.290 nan 0.000 0.530 116 S N -0.707 114.852 115.700 -0.237 0.000 2.586 116 S HA 0.635 5.105 4.470 -0.001 0.000 0.274 116 S C 0.687 175.220 174.600 -0.112 0.000 1.281 116 S CA -0.217 57.901 58.200 -0.137 0.000 1.035 116 S CB 1.818 64.962 63.200 -0.095 0.000 0.962 116 S HN 0.780 nan 8.310 nan 0.000 0.512 117 C N 2.950 122.207 119.300 -0.071 0.000 2.652 117 C HA 0.355 4.815 4.460 -0.001 0.000 0.412 117 C C 1.111 176.069 174.990 -0.052 0.000 1.294 117 C CA -0.514 58.478 59.018 -0.044 0.000 2.127 117 C CB -0.411 27.317 27.740 -0.020 0.000 2.691 117 C HN 0.816 nan 8.230 nan 0.000 0.615 118 K N 1.532 121.904 120.400 -0.046 0.000 2.185 118 K HA 0.303 4.622 4.320 -0.001 0.000 0.271 118 K C 0.195 176.746 176.600 -0.081 0.000 1.013 118 K CA -0.270 55.977 56.287 -0.067 0.000 0.943 118 K CB 0.717 33.175 32.500 -0.071 0.000 0.998 118 K HN 0.612 nan 8.250 nan 0.000 0.468 119 R N 0.763 121.187 120.500 -0.127 0.000 2.357 119 R HA 0.071 4.410 4.340 -0.001 0.000 0.296 119 R C 1.317 177.419 176.300 -0.330 0.000 1.052 119 R CA 0.181 56.156 56.100 -0.208 0.000 0.988 119 R CB 0.856 31.030 30.300 -0.209 0.000 1.025 119 R HN 0.892 nan 8.270 nan 0.000 0.469 120 G N 4.952 113.425 108.800 -0.545 0.000 2.732 120 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.222 120 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.222 120 G C -1.003 173.327 174.900 -0.949 0.000 1.203 120 G CA 0.661 45.224 45.100 -0.894 0.000 0.780 120 G HN 0.612 nan 8.290 nan 0.000 0.621 121 P HA -0.036 nan 4.420 nan 0.000 0.223 121 P C 1.495 178.754 177.300 -0.068 0.000 1.144 121 P CA 0.787 63.698 63.100 -0.315 0.000 0.783 121 P CB 0.074 31.682 31.700 -0.154 0.000 0.771 122 R N -0.649 119.776 120.500 -0.126 0.000 2.317 122 R HA 0.130 4.469 4.340 -0.001 0.000 0.208 122 R C 1.104 177.389 176.300 -0.024 0.000 0.914 122 R CA 0.432 56.513 56.100 -0.033 0.000 1.060 122 R CB -1.243 29.013 30.300 -0.074 0.000 1.015 122 R HN 0.305 nan 8.270 nan 0.000 0.498 123 T N -0.297 114.254 114.554 -0.004 0.000 2.927 123 T HA 0.525 4.874 4.350 -0.001 0.000 0.281 123 T C 0.039 174.812 174.700 0.121 0.000 0.998 123 T CA -0.570 61.508 62.100 -0.036 0.000 1.019 123 T CB 1.750 70.687 68.868 0.115 0.000 1.061 123 T HN 0.434 nan 8.240 nan 0.000 0.518 124 H N -1.099 117.974 119.070 0.004 0.000 2.969 124 H HA 0.212 4.768 4.556 -0.001 0.000 0.304 124 H C -1.743 173.446 175.328 -0.232 0.000 1.400 124 H CA -0.989 55.090 56.048 0.052 0.000 1.182 124 H CB -0.070 29.765 29.762 0.122 0.000 1.865 124 H HN 0.555 nan 8.280 nan 0.000 0.512 125 Y N 0.571 120.969 120.300 0.164 0.000 2.702 125 Y HA 0.261 4.811 4.550 -0.001 0.000 0.336 125 Y C 1.818 177.758 175.900 0.067 0.000 1.235 125 Y CA 2.802 60.905 58.100 0.005 0.000 1.492 125 Y CB 0.402 38.964 38.460 0.171 0.000 1.308 125 Y HN 1.056 nan 8.280 nan 0.000 0.589 126 G N 1.576 110.465 108.800 0.150 0.000 2.213 126 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.236 126 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.236 126 G C 0.137 175.023 174.900 -0.023 0.000 0.991 126 G CA -0.156 44.999 45.100 0.092 0.000 0.629 126 G HN 0.554 nan 8.290 nan 0.000 0.517 127 Q N -0.203 119.495 119.800 -0.169 0.000 2.312 127 Q HA 0.541 4.881 4.340 -0.001 0.000 0.236 127 Q C 0.998 176.836 176.000 -0.271 0.000 0.965 127 Q CA -0.576 55.072 55.803 -0.257 0.000 0.894 127 Q CB 0.738 29.210 28.738 -0.443 0.000 1.225 127 Q HN 0.003 nan 8.270 nan 0.000 0.478 128 K N 0.667 120.915 120.400 -0.253 0.000 2.186 128 K HA 0.037 4.357 4.320 -0.001 0.000 0.202 128 K C 1.732 178.115 176.600 -0.361 0.000 1.052 128 K CA 0.962 57.072 56.287 -0.295 0.000 0.965 128 K CB -0.520 31.843 32.500 -0.229 0.000 0.746 128 K HN 0.668 nan 8.250 nan 0.000 0.457 129 A N 1.779 124.407 122.820 -0.321 0.000 2.024 129 A HA -0.140 4.180 4.320 -0.001 0.000 0.220 129 A C 1.988 179.349 177.584 -0.371 0.000 1.164 129 A CA 1.569 53.412 52.037 -0.323 0.000 0.643 129 A CB -0.817 18.039 19.000 -0.239 0.000 0.806 129 A HN 0.453 nan 8.150 nan 0.000 0.451 130 I N -3.093 117.266 120.570 -0.353 0.000 3.684 130 I HA 0.259 4.429 4.170 -0.001 0.000 0.304 130 I C -0.149 175.850 176.117 -0.196 0.000 1.278 130 I CA -0.113 61.055 61.300 -0.220 0.000 1.272 130 I CB -0.150 37.591 38.000 -0.432 0.000 1.029 130 I HN 0.010 nan 8.210 nan 0.000 0.458 131 L N 2.097 123.039 121.223 -0.468 0.000 2.281 131 L HA 0.445 4.784 4.340 -0.001 0.000 0.285 131 L C -0.943 175.619 176.870 -0.513 0.000 1.074 131 L CA -0.123 54.445 54.840 -0.454 0.000 0.817 131 L CB 0.471 42.012 42.059 -0.862 0.000 1.168 131 L HN 0.023 nan 8.230 nan 0.000 0.434 132 F N 3.475 123.495 119.950 0.117 0.000 2.561 132 F HA 0.566 5.093 4.527 -0.001 0.000 0.321 132 F C -0.385 175.604 175.800 0.315 0.000 1.065 132 F CA -0.848 57.276 58.000 0.206 0.000 0.934 132 F CB 1.933 41.078 39.000 0.243 0.000 1.215 132 F HN 0.128 nan 8.300 nan 0.000 0.471 133 L N 4.417 125.945 121.223 0.509 0.000 2.349 133 L HA 0.526 4.866 4.340 -0.001 0.000 0.278 133 L C -2.517 174.552 176.870 0.331 0.000 0.996 133 L CA -2.908 52.136 54.840 0.341 0.000 0.825 133 L CB 1.630 43.885 42.059 0.327 0.000 1.243 133 L HN 0.225 nan 8.230 nan 0.000 0.412 134 P HA 0.350 nan 4.420 nan 0.000 0.287 134 P C -1.046 176.342 177.300 0.146 0.000 1.294 134 P CA -0.232 62.987 63.100 0.200 0.000 0.776 134 P CB 0.758 32.553 31.700 0.159 0.000 0.889 135 L N 5.632 126.954 121.223 0.165 0.000 2.334 135 L HA 0.566 4.905 4.340 -0.001 0.000 0.273 135 L C -2.285 174.625 176.870 0.066 0.000 1.013 135 L CA -2.946 51.960 54.840 0.111 0.000 0.816 135 L CB 1.875 44.021 42.059 0.145 0.000 1.278 135 L HN 0.098 nan 8.230 nan 0.000 0.431 136 P HA 0.088 nan 4.420 nan 0.000 0.271 136 P C -0.327 176.966 177.300 -0.012 0.000 1.218 136 P CA -0.309 62.797 63.100 0.011 0.000 0.780 136 P CB 0.905 32.606 31.700 0.002 0.000 0.901 137 V N 0.000 119.899 119.914 -0.026 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 137 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556