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 3fj9_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLWLERLE 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 0.000 175.829 175.800 0.049 0.000 0.967 1 F CA 0.000 58.030 58.000 0.050 0.000 1.383 1 F CB 0.000 39.022 39.000 0.037 0.000 1.145 2 N N 3.243 121.965 118.700 0.038 0.000 2.430 2 N HA 0.461 5.200 4.740 -0.001 0.000 0.265 2 N C -0.583 174.858 175.510 -0.115 0.000 1.100 2 N CA 0.164 53.205 53.050 -0.015 0.000 0.961 2 N CB 1.539 40.047 38.487 0.035 0.000 1.075 2 N HN 0.297 nan 8.380 nan 0.000 0.478 3 L N 3.632 124.752 121.223 -0.171 0.000 2.331 3 L HA 0.560 4.900 4.340 -0.001 0.000 0.275 3 L C -1.882 174.929 176.870 -0.098 0.000 1.022 3 L CA -1.867 52.859 54.840 -0.191 0.000 0.812 3 L CB 1.625 43.519 42.059 -0.276 0.000 1.257 3 L HN 0.266 nan 8.230 nan 0.000 0.435 4 P HA 0.296 nan 4.420 nan 0.000 0.276 4 P C -2.599 174.657 177.300 -0.072 0.000 1.244 4 P CA -1.067 61.997 63.100 -0.060 0.000 0.801 4 P CB 0.222 31.893 31.700 -0.049 0.000 1.006 5 P HA 0.332 nan 4.420 nan 0.000 0.297 5 P C 0.196 177.436 177.300 -0.101 0.000 1.303 5 P CA 0.294 63.351 63.100 -0.071 0.000 0.753 5 P CB -0.068 31.602 31.700 -0.049 0.000 1.281 6 G N 0.028 108.764 108.800 -0.107 0.000 2.781 6 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.683 6 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.683 6 G C -0.687 174.061 174.900 -0.254 0.000 1.390 6 G CA -0.082 44.934 45.100 -0.139 0.000 0.850 6 G HN 1.082 nan 8.290 nan 0.000 0.557 7 N N -2.333 116.190 118.700 -0.295 0.000 3.343 7 N HA 0.706 5.445 4.740 -0.001 0.000 0.330 7 N C -0.044 175.147 175.510 -0.532 0.000 1.560 7 N CA -0.757 51.997 53.050 -0.493 0.000 0.752 7 N CB 0.496 38.849 38.487 -0.224 0.000 1.863 7 N HN 0.522 nan 8.380 nan 0.000 0.636 8 Y N -0.997 119.322 120.300 0.032 0.000 2.584 8 Y HA 0.475 5.024 4.550 -0.001 0.000 0.254 8 Y C 1.213 177.130 175.900 0.027 0.000 1.177 8 Y CA -0.626 57.496 58.100 0.036 0.000 1.216 8 Y CB 0.143 38.631 38.460 0.047 0.000 1.172 8 Y HN 0.392 nan 8.280 nan 0.000 0.529 9 K N 1.169 121.622 120.400 0.089 0.000 2.074 9 K HA -0.114 4.206 4.320 -0.001 0.000 0.209 9 K C 0.289 176.924 176.600 0.058 0.000 1.048 9 K CA 1.398 57.724 56.287 0.066 0.000 0.926 9 K CB 0.042 32.559 32.500 0.027 0.000 0.713 9 K HN 0.265 nan 8.250 nan 0.000 0.444 10 K N 0.452 120.880 120.400 0.047 0.000 2.340 10 K HA 0.319 4.639 4.320 -0.001 0.000 0.244 10 K C -2.648 173.977 176.600 0.043 0.000 0.973 10 K CA -2.283 54.024 56.287 0.034 0.000 0.828 10 K CB 1.574 34.082 32.500 0.014 0.000 1.226 10 K HN -0.146 nan 8.250 nan 0.000 0.437 11 P HA 0.084 nan 4.420 nan 0.000 0.272 11 P C -0.971 176.338 177.300 0.015 0.000 1.240 11 P CA -0.115 62.995 63.100 0.017 0.000 0.791 11 P CB 0.722 32.417 31.700 -0.008 0.000 0.978 12 K N 0.489 120.899 120.400 0.015 0.000 2.495 12 K HA 0.557 4.876 4.320 -0.001 0.000 0.268 12 K C -0.493 176.116 176.600 0.016 0.000 1.008 12 K CA -0.903 55.399 56.287 0.024 0.000 0.882 12 K CB 1.545 34.080 32.500 0.059 0.000 1.443 12 K HN 0.413 nan 8.250 nan 0.000 0.447 13 L N 1.798 123.049 121.223 0.047 0.000 2.325 13 L HA 0.508 4.847 4.340 -0.001 0.000 0.278 13 L C -0.255 176.747 176.870 0.220 0.000 1.023 13 L CA -0.979 53.913 54.840 0.086 0.000 0.811 13 L CB 1.055 43.124 42.059 0.018 0.000 1.249 13 L HN 0.294 nan 8.230 nan 0.000 0.431 14 L N 3.640 125.015 121.223 0.254 0.000 2.297 14 L HA 0.299 4.639 4.340 -0.001 0.000 0.277 14 L C -0.853 176.354 176.870 0.563 0.000 1.040 14 L CA -0.507 54.510 54.840 0.296 0.000 0.867 14 L CB 0.674 42.699 42.059 -0.057 0.000 1.244 14 L HN 0.459 nan 8.230 nan 0.000 0.433 15 Y N 3.690 124.254 120.300 0.441 0.000 2.365 15 Y HA 0.215 4.765 4.550 -0.001 0.000 0.340 15 Y C -0.038 175.938 175.900 0.127 0.000 1.016 15 Y CA -0.398 57.846 58.100 0.240 0.000 1.196 15 Y CB 1.091 39.640 38.460 0.149 0.000 1.167 15 Y HN 0.550 nan 8.280 nan 0.000 0.509 16 C N 6.097 125.022 119.300 -0.625 0.000 2.265 16 C HA 0.288 4.747 4.460 -0.001 0.000 0.332 16 C C 1.551 175.948 174.990 -0.989 0.000 1.248 16 C CA -0.090 58.404 59.018 -0.873 0.000 1.727 16 C CB -0.392 26.895 27.740 -0.755 0.000 2.348 16 C HN 1.088 nan 8.230 nan 0.000 0.519 17 S N 3.460 118.741 115.700 -0.699 0.000 2.447 17 S HA -0.119 4.350 4.470 -0.001 0.000 0.233 17 S C 1.933 176.339 174.600 -0.323 0.000 1.006 17 S CA 1.587 59.533 58.200 -0.424 0.000 0.957 17 S CB -0.407 62.752 63.200 -0.069 0.000 0.773 17 S HN 0.938 nan 8.310 nan 0.000 0.507 18 N N 1.293 119.779 118.700 -0.356 0.000 2.037 18 N HA -0.116 4.623 4.740 -0.001 0.000 0.196 18 N C 1.331 176.741 175.510 -0.166 0.000 1.034 18 N CA 2.113 55.014 53.050 -0.248 0.000 0.861 18 N CB -0.595 37.732 38.487 -0.266 0.000 1.039 18 N HN 0.406 nan 8.380 nan 0.000 0.427 19 G N -3.213 105.500 108.800 -0.144 0.000 3.274 19 G HA2 0.370 4.330 3.960 -0.001 0.000 0.250 19 G HA3 0.370 4.330 3.960 -0.001 0.000 0.250 19 G C 0.402 175.156 174.900 -0.243 0.000 1.024 19 G CA 0.261 45.332 45.100 -0.049 0.000 0.840 19 G HN 0.646 nan 8.290 nan 0.000 0.522 20 G N 0.399 108.966 108.800 -0.388 0.000 2.341 20 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.278 20 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.278 20 G C -0.320 174.165 174.900 -0.692 0.000 1.111 20 G CA 0.103 44.887 45.100 -0.527 0.000 0.982 20 G HN 0.736 nan 8.290 nan 0.000 0.502 21 H N -1.525 117.224 119.070 -0.535 0.000 2.679 21 H HA 0.716 5.272 4.556 -0.001 0.000 0.367 21 H C -0.275 174.826 175.328 -0.379 0.000 1.162 21 H CA -0.789 55.041 56.048 -0.362 0.000 1.181 21 H CB 1.053 30.723 29.762 -0.155 0.000 1.693 21 H HN 0.143 nan 8.280 nan 0.000 0.538 22 F N 1.335 121.414 119.950 0.214 0.000 2.404 22 F HA 0.200 4.727 4.527 -0.001 0.000 0.339 22 F C 0.037 175.932 175.800 0.158 0.000 1.105 22 F CA -0.931 57.190 58.000 0.201 0.000 1.087 22 F CB 0.700 39.802 39.000 0.169 0.000 1.143 22 F HN 0.268 nan 8.300 nan 0.000 0.491 23 L N 4.460 125.869 121.223 0.309 0.000 2.499 23 L HA 0.255 4.595 4.340 -0.001 0.000 0.273 23 L C -0.043 176.888 176.870 0.102 0.000 1.195 23 L CA 0.378 55.296 54.840 0.130 0.000 0.882 23 L CB 0.101 42.124 42.059 -0.059 0.000 1.133 23 L HN 0.723 nan 8.230 nan 0.000 0.483 24 R N 5.230 125.770 120.500 0.068 0.000 2.628 24 R HA 0.621 4.961 4.340 -0.001 0.000 0.288 24 R C -1.537 174.777 176.300 0.024 0.000 0.980 24 R CA -0.639 55.502 56.100 0.069 0.000 0.891 24 R CB 1.108 31.471 30.300 0.107 0.000 1.188 24 R HN 0.736 nan 8.270 nan 0.000 0.450 25 I N 6.358 126.943 120.570 0.024 0.000 2.405 25 I HA 0.239 4.409 4.170 -0.001 0.000 0.280 25 I C -0.178 175.909 176.117 -0.049 0.000 1.027 25 I CA -0.668 60.625 61.300 -0.012 0.000 1.161 25 I CB 1.420 39.404 38.000 -0.027 0.000 1.300 25 I HN 0.446 nan 8.210 nan 0.000 0.463 26 L N 7.627 128.786 121.223 -0.106 0.000 2.439 26 L HA 0.171 4.510 4.340 -0.001 0.000 0.269 26 L C -1.209 175.518 176.870 -0.238 0.000 1.179 26 L CA -1.277 53.405 54.840 -0.263 0.000 0.828 26 L CB 0.354 42.313 42.059 -0.167 0.000 1.106 26 L HN 0.304 nan 8.230 nan 0.000 0.467 27 P HA -0.208 nan 4.420 nan 0.000 0.217 27 P C 0.573 177.827 177.300 -0.077 0.000 1.151 27 P CA 1.281 64.281 63.100 -0.166 0.000 0.849 27 P CB -0.009 31.599 31.700 -0.153 0.000 0.787 28 D N -1.971 118.383 120.400 -0.076 0.000 2.324 28 D HA 0.072 4.711 4.640 -0.001 0.000 0.235 28 D C 1.382 177.682 176.300 -0.001 0.000 1.095 28 D CA 0.539 54.522 54.000 -0.029 0.000 0.871 28 D CB -1.037 39.746 40.800 -0.028 0.000 0.906 28 D HN 0.254 nan 8.370 nan 0.000 0.522 29 G N -0.645 108.157 108.800 0.003 0.000 2.199 29 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.254 29 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.254 29 G C 0.507 175.444 174.900 0.062 0.000 0.982 29 G CA 0.327 45.461 45.100 0.057 0.000 0.632 29 G HN 0.484 nan 8.290 nan 0.000 0.529 30 T N 0.725 115.291 114.554 0.019 0.000 2.926 30 T HA 0.481 4.831 4.350 -0.001 0.000 0.307 30 T C 0.272 174.977 174.700 0.009 0.000 1.059 30 T CA 0.414 62.524 62.100 0.017 0.000 1.122 30 T CB 2.121 70.985 68.868 -0.008 0.000 0.972 30 T HN 0.565 nan 8.240 nan 0.000 0.545 31 V N 4.330 124.254 119.914 0.016 0.000 2.656 31 V HA 0.645 4.765 4.120 -0.001 0.000 0.307 31 V C -0.447 175.642 176.094 -0.008 0.000 1.051 31 V CA -0.741 61.560 62.300 0.001 0.000 0.893 31 V CB 1.978 33.801 31.823 0.002 0.000 0.999 31 V HN 1.119 nan 8.190 nan 0.000 0.426 32 D N 2.761 123.155 120.400 -0.010 0.000 3.145 32 D HA 0.549 5.189 4.640 -0.001 0.000 0.345 32 D C -0.345 175.952 176.300 -0.005 0.000 1.391 32 D CA -0.113 53.872 54.000 -0.024 0.000 0.930 32 D CB 1.447 42.230 40.800 -0.028 0.000 1.451 32 D HN 0.769 nan 8.370 nan 0.000 0.555 33 G N -1.637 107.140 108.800 -0.039 0.000 2.519 33 G HA2 0.573 4.532 3.960 -0.001 0.000 0.307 33 G HA3 0.573 4.532 3.960 -0.001 0.000 0.307 33 G C -1.338 173.650 174.900 0.148 0.000 1.266 33 G CA -0.452 44.671 45.100 0.038 0.000 0.970 33 G HN 0.555 nan 8.290 nan 0.000 0.481 34 T N -0.733 114.009 114.554 0.313 0.000 2.900 34 T HA 0.430 4.780 4.350 -0.001 0.000 0.303 34 T C 0.586 175.495 174.700 0.349 0.000 1.142 34 T CA -0.686 61.620 62.100 0.342 0.000 1.007 34 T CB 1.622 70.633 68.868 0.239 0.000 1.156 34 T HN 0.391 nan 8.240 nan 0.000 0.490 35 R N 1.185 121.812 120.500 0.213 0.000 2.317 35 R HA 0.126 4.465 4.340 -0.001 0.000 0.208 35 R C -0.225 176.249 176.300 0.291 0.000 0.914 35 R CA -0.141 56.028 56.100 0.115 0.000 1.060 35 R CB 0.153 30.413 30.300 -0.067 0.000 1.015 35 R HN 0.518 nan 8.270 nan 0.000 0.498 36 D N 1.352 121.910 120.400 0.263 0.000 2.374 36 D HA 0.029 4.669 4.640 -0.001 0.000 0.240 36 D C 0.884 177.276 176.300 0.153 0.000 1.229 36 D CA 0.054 54.164 54.000 0.184 0.000 0.895 36 D CB 0.617 41.487 40.800 0.116 0.000 1.046 36 D HN -0.123 nan 8.370 nan 0.000 0.498 37 R N 1.757 122.324 120.500 0.111 0.000 2.193 37 R HA -0.108 4.232 4.340 -0.001 0.000 0.229 37 R C 1.702 177.913 176.300 -0.149 0.000 1.110 37 R CA 1.198 57.210 56.100 -0.147 0.000 0.988 37 R CB 0.070 30.312 30.300 -0.097 0.000 0.871 37 R HN 0.498 nan 8.270 nan 0.000 0.458 38 S N -0.066 115.600 115.700 -0.056 0.000 2.562 38 S HA -0.056 4.413 4.470 -0.001 0.000 0.221 38 S C 0.592 175.155 174.600 -0.061 0.000 0.975 38 S CA -0.228 57.936 58.200 -0.059 0.000 0.918 38 S CB 0.017 63.201 63.200 -0.027 0.000 0.772 38 S HN 0.132 nan 8.310 nan 0.000 0.531 39 D N 1.533 121.908 120.400 -0.042 0.000 2.488 39 D HA -0.020 4.619 4.640 -0.001 0.000 0.238 39 D C 0.461 176.699 176.300 -0.104 0.000 1.138 39 D CA 0.272 54.256 54.000 -0.026 0.000 0.873 39 D CB 0.748 41.575 40.800 0.045 0.000 1.183 39 D HN 0.253 nan 8.370 nan 0.000 0.458 40 Q N 2.207 121.891 119.800 -0.193 0.000 2.403 40 Q HA -0.039 4.300 4.340 -0.001 0.000 0.203 40 Q C 0.291 175.998 176.000 -0.489 0.000 0.932 40 Q CA 0.576 56.172 55.803 -0.346 0.000 0.945 40 Q CB 0.049 28.547 28.738 -0.401 0.000 1.045 40 Q HN 0.574 nan 8.270 nan 0.000 0.511 41 H N -0.467 118.589 119.070 -0.025 0.000 2.486 41 H HA 0.207 4.763 4.556 -0.001 0.000 0.284 41 H C 1.427 176.741 175.328 -0.024 0.000 1.103 41 H CA -0.072 55.961 56.048 -0.024 0.000 1.089 41 H CB 0.199 29.954 29.762 -0.012 0.000 1.603 41 H HN 0.179 nan 8.280 nan 0.000 0.557 42 I N -2.548 118.032 120.570 0.016 0.000 4.018 42 I HA 0.226 4.396 4.170 -0.001 0.000 0.337 42 I C -0.337 175.755 176.117 -0.040 0.000 1.327 42 I CA -0.364 60.942 61.300 0.010 0.000 1.100 42 I CB 0.384 38.382 38.000 -0.004 0.000 1.025 42 I HN -0.120 nan 8.210 nan 0.000 0.396 43 Q N 2.945 122.706 119.800 -0.065 0.000 2.295 43 Q HA 0.619 4.958 4.340 -0.001 0.000 0.259 43 Q C -0.978 174.988 176.000 -0.055 0.000 0.976 43 Q CA 0.574 56.336 55.803 -0.070 0.000 0.923 43 Q CB 1.490 30.179 28.738 -0.082 0.000 1.185 43 Q HN 0.438 nan 8.270 nan 0.000 0.410 44 L N 1.898 123.091 121.223 -0.050 0.000 2.362 44 L HA 0.526 4.866 4.340 -0.001 0.000 0.271 44 L C -0.477 176.371 176.870 -0.037 0.000 1.002 44 L CA -1.249 53.555 54.840 -0.060 0.000 0.818 44 L CB 1.974 43.981 42.059 -0.085 0.000 1.298 44 L HN 0.411 nan 8.230 nan 0.000 0.420 45 Q N 2.510 122.285 119.800 -0.042 0.000 2.325 45 Q HA 0.594 4.934 4.340 -0.001 0.000 0.262 45 Q C -1.524 174.485 176.000 0.016 0.000 0.968 45 Q CA -0.306 55.495 55.803 -0.004 0.000 0.877 45 Q CB 1.544 30.271 28.738 -0.018 0.000 1.253 45 Q HN 0.434 nan 8.270 nan 0.000 0.448 46 L N 2.359 123.628 121.223 0.077 0.000 2.344 46 L HA 0.768 5.107 4.340 -0.001 0.000 0.272 46 L C -0.376 176.465 176.870 -0.047 0.000 1.035 46 L CA 0.008 54.885 54.840 0.060 0.000 0.807 46 L CB 1.967 44.135 42.059 0.181 0.000 1.237 46 L HN 0.879 nan 8.230 nan 0.000 0.442 47 S N 0.293 115.846 115.700 -0.245 0.000 2.537 47 S HA 0.899 5.369 4.470 -0.001 0.000 0.270 47 S C -1.006 173.275 174.600 -0.532 0.000 1.142 47 S CA -0.788 57.203 58.200 -0.349 0.000 0.870 47 S CB 1.580 64.768 63.200 -0.020 0.000 1.112 47 S HN 0.783 nan 8.310 nan 0.000 0.466 48 A N 1.306 123.800 122.820 -0.544 0.000 2.274 48 A HA 0.681 5.000 4.320 -0.001 0.000 0.309 48 A C 0.786 178.248 177.584 -0.204 0.000 1.226 48 A CA -0.564 51.253 52.037 -0.366 0.000 0.853 48 A CB 0.379 19.265 19.000 -0.191 0.000 1.146 48 A HN 0.843 nan 8.150 nan 0.000 0.518 49 E N 0.943 120.995 120.200 -0.246 0.000 2.216 49 E HA 0.122 4.472 4.350 -0.001 0.000 0.192 49 E C -0.022 176.512 176.600 -0.110 0.000 0.973 49 E CA 0.861 57.127 56.400 -0.224 0.000 0.851 49 E CB 0.434 29.895 29.700 -0.399 0.000 0.804 49 E HN 0.580 nan 8.360 nan 0.000 0.477 50 S N -0.807 114.849 115.700 -0.074 0.000 2.625 50 S HA 0.299 4.769 4.470 -0.001 0.000 0.271 50 S C -0.694 173.937 174.600 0.050 0.000 1.161 50 S CA -0.757 57.441 58.200 -0.003 0.000 0.820 50 S CB 2.207 65.407 63.200 0.000 0.000 1.137 50 S HN -0.118 nan 8.310 nan 0.000 0.470 51 V N 2.267 122.248 119.914 0.112 0.000 2.557 51 V HA 0.360 4.480 4.120 -0.001 0.000 0.301 51 V C 1.539 177.745 176.094 0.187 0.000 1.026 51 V CA 1.579 63.980 62.300 0.168 0.000 1.137 51 V CB -0.197 31.773 31.823 0.246 0.000 0.917 51 V HN 1.434 nan 8.190 nan 0.000 0.484 52 G N 3.780 112.637 108.800 0.094 0.000 2.184 52 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.264 52 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.264 52 G C 0.074 175.024 174.900 0.084 0.000 0.975 52 G CA 0.323 45.442 45.100 0.031 0.000 0.642 52 G HN 0.692 nan 8.290 nan 0.000 0.536 53 E N 0.038 120.276 120.200 0.063 0.000 2.145 53 E HA 0.548 4.898 4.350 -0.001 0.000 0.270 53 E C 0.078 176.642 176.600 -0.061 0.000 0.906 53 E CA -0.335 56.074 56.400 0.015 0.000 0.761 53 E CB 2.281 31.960 29.700 -0.034 0.000 1.116 53 E HN 0.720 nan 8.360 nan 0.000 0.408 54 V N 0.551 120.470 119.914 0.008 0.000 3.102 54 V HA 0.562 4.681 4.120 -0.001 0.000 0.312 54 V C -1.335 174.804 176.094 0.075 0.000 1.135 54 V CA -0.872 61.397 62.300 -0.051 0.000 1.022 54 V CB 1.343 33.191 31.823 0.041 0.000 1.056 54 V HN 0.446 nan 8.190 nan 0.000 0.436 55 Y N 1.412 121.769 120.300 0.096 0.000 2.420 55 Y HA 0.753 5.302 4.550 -0.001 0.000 0.334 55 Y C 0.154 176.134 175.900 0.133 0.000 1.094 55 Y CA -1.665 56.557 58.100 0.205 0.000 1.126 55 Y CB 1.796 40.413 38.460 0.262 0.000 1.217 55 Y HN 0.575 nan 8.280 nan 0.000 0.462 56 I N 3.482 124.245 120.570 0.322 0.000 2.411 56 I HA 0.334 4.503 4.170 -0.001 0.000 0.284 56 I C -0.586 175.523 176.117 -0.012 0.000 1.012 56 I CA -0.660 60.658 61.300 0.029 0.000 1.119 56 I CB 1.284 39.155 38.000 -0.215 0.000 1.261 56 I HN 0.391 nan 8.210 nan 0.000 0.448 57 K N 4.519 124.859 120.400 -0.101 0.000 2.324 57 K HA 0.419 4.738 4.320 -0.001 0.000 0.253 57 K C -0.258 176.228 176.600 -0.189 0.000 0.932 57 K CA -0.496 55.636 56.287 -0.259 0.000 0.799 57 K CB 1.904 34.118 32.500 -0.476 0.000 1.154 57 K HN 0.506 nan 8.250 nan 0.000 0.425 58 S N 2.258 117.851 115.700 -0.178 0.000 2.498 58 S HA -0.021 4.448 4.470 -0.001 0.000 0.281 58 S C 1.193 175.730 174.600 -0.105 0.000 1.265 58 S CA 0.169 58.308 58.200 -0.102 0.000 1.071 58 S CB 0.475 63.643 63.200 -0.053 0.000 0.894 58 S HN 0.745 nan 8.310 nan 0.000 0.491 59 T N 2.092 116.598 114.554 -0.079 0.000 2.951 59 T HA -0.037 4.313 4.350 -0.001 0.000 0.268 59 T C 1.435 176.101 174.700 -0.058 0.000 1.073 59 T CA 1.087 63.144 62.100 -0.073 0.000 1.134 59 T CB -0.308 68.524 68.868 -0.060 0.000 0.884 59 T HN 0.656 nan 8.240 nan 0.000 0.479 60 E N 1.968 122.142 120.200 -0.043 0.000 2.072 60 E HA -0.067 4.282 4.350 -0.001 0.000 0.190 60 E C 2.249 178.858 176.600 0.015 0.000 0.982 60 E CA 1.779 58.162 56.400 -0.027 0.000 0.803 60 E CB -0.354 29.309 29.700 -0.061 0.000 0.755 60 E HN 0.751 nan 8.360 nan 0.000 0.453 61 T N -4.755 109.816 114.554 0.029 0.000 2.990 61 T HA 0.340 4.690 4.350 -0.001 0.000 0.250 61 T C 1.549 176.229 174.700 -0.033 0.000 1.041 61 T CA 0.514 62.625 62.100 0.019 0.000 1.010 61 T CB 0.541 69.432 68.868 0.038 0.000 1.003 61 T HN 0.298 nan 8.240 nan 0.000 0.499 62 G N 1.431 110.178 108.800 -0.087 0.000 2.179 62 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.260 62 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.260 62 G C -0.067 174.683 174.900 -0.250 0.000 0.977 62 G CA 0.171 45.173 45.100 -0.164 0.000 0.641 62 G HN 0.705 nan 8.290 nan 0.000 0.533 63 Q N -0.584 119.123 119.800 -0.155 0.000 2.373 63 Q HA 0.508 4.848 4.340 -0.001 0.000 0.255 63 Q C -0.513 175.358 176.000 -0.215 0.000 0.980 63 Q CA -0.066 55.675 55.803 -0.104 0.000 0.882 63 Q CB 0.588 29.312 28.738 -0.023 0.000 1.249 63 Q HN 0.439 nan 8.270 nan 0.000 0.438 64 Y N 0.783 121.028 120.300 -0.090 0.000 2.342 64 Y HA 0.249 4.799 4.550 -0.001 0.000 0.334 64 Y C -0.088 175.754 175.900 -0.097 0.000 1.067 64 Y CA -0.935 57.103 58.100 -0.103 0.000 1.128 64 Y CB 0.792 39.147 38.460 -0.175 0.000 1.200 64 Y HN 0.495 nan 8.280 nan 0.000 0.464 65 L N 3.593 124.881 121.223 0.109 0.000 2.462 65 L HA 0.547 4.887 4.340 -0.001 0.000 0.272 65 L C -0.186 176.834 176.870 0.250 0.000 1.166 65 L CA 0.376 55.262 54.840 0.077 0.000 0.880 65 L CB -0.419 41.620 42.059 -0.032 0.000 1.142 65 L HN 0.743 nan 8.230 nan 0.000 0.473 66 A N 6.175 128.977 122.820 -0.030 0.000 2.566 66 A HA 0.758 5.078 4.320 -0.001 0.000 0.292 66 A C -1.177 176.431 177.584 0.040 0.000 1.112 66 A CA -0.723 51.252 52.037 -0.103 0.000 0.707 66 A CB 1.451 20.058 19.000 -0.655 0.000 1.302 66 A HN 0.740 nan 8.150 nan 0.000 0.409 67 M N 2.144 121.874 119.600 0.216 0.000 2.253 67 M HA 0.415 4.894 4.480 -0.001 0.000 0.314 67 M C -0.991 175.582 176.300 0.454 0.000 1.019 67 M CA -0.621 54.908 55.300 0.382 0.000 0.932 67 M CB 1.307 34.174 32.600 0.445 0.000 1.606 67 M HN 0.964 nan 8.290 nan 0.000 0.430 68 D N 1.903 122.588 120.400 0.474 0.000 2.414 68 D HA 0.061 4.700 4.640 -0.001 0.000 0.251 68 D C 0.774 177.247 176.300 0.289 0.000 1.252 68 D CA -0.223 53.983 54.000 0.342 0.000 0.999 68 D CB 0.343 41.211 40.800 0.114 0.000 1.093 68 D HN 0.593 nan 8.370 nan 0.000 0.515 69 T N -1.670 113.028 114.554 0.240 0.000 2.897 69 T HA -0.140 4.210 4.350 -0.001 0.000 0.271 69 T C 0.506 175.336 174.700 0.217 0.000 1.084 69 T CA 1.233 63.486 62.100 0.255 0.000 1.123 69 T CB -0.437 68.539 68.868 0.179 0.000 0.865 69 T HN 0.336 nan 8.240 nan 0.000 0.496 70 D N -0.404 120.060 120.400 0.106 0.000 2.368 70 D HA 0.295 4.934 4.640 -0.001 0.000 0.218 70 D C 1.386 177.560 176.300 -0.209 0.000 1.112 70 D CA 0.624 54.630 54.000 0.009 0.000 0.834 70 D CB 0.161 40.957 40.800 -0.007 0.000 0.953 70 D HN 0.519 nan 8.370 nan 0.000 0.505 71 G N 0.972 109.606 108.800 -0.276 0.000 2.159 71 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.256 71 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.256 71 G C 0.279 175.050 174.900 -0.214 0.000 0.977 71 G CA -0.111 44.626 45.100 -0.605 0.000 0.652 71 G HN 0.337 nan 8.290 nan 0.000 0.531 72 L N 0.708 121.908 121.223 -0.037 0.000 2.312 72 L HA 0.543 4.883 4.340 -0.001 0.000 0.281 72 L C 1.116 178.100 176.870 0.189 0.000 1.070 72 L CA -0.930 53.935 54.840 0.042 0.000 0.805 72 L CB 1.165 43.245 42.059 0.035 0.000 1.174 72 L HN 0.031 nan 8.230 nan 0.000 0.434 73 L N 3.969 125.288 121.223 0.161 0.000 2.397 73 L HA 0.301 4.641 4.340 -0.001 0.000 0.271 73 L C -0.572 176.441 176.870 0.239 0.000 1.148 73 L CA -0.169 54.788 54.840 0.194 0.000 0.825 73 L CB 0.411 42.527 42.059 0.095 0.000 1.117 73 L HN 0.506 nan 8.230 nan 0.000 0.456 74 Y N 0.186 120.548 120.300 0.103 0.000 2.638 74 Y HA 0.721 5.271 4.550 -0.001 0.000 0.335 74 Y C -0.218 175.733 175.900 0.085 0.000 1.155 74 Y CA -1.498 56.644 58.100 0.070 0.000 1.046 74 Y CB 1.173 39.669 38.460 0.060 0.000 1.303 74 Y HN 0.464 nan 8.280 nan 0.000 0.460 75 G N 1.226 110.083 108.800 0.095 0.000 2.320 75 G HA2 0.432 4.391 3.960 -0.001 0.000 0.300 75 G HA3 0.432 4.391 3.960 -0.001 0.000 0.300 75 G C -1.014 173.963 174.900 0.128 0.000 1.126 75 G CA -0.521 44.589 45.100 0.017 0.000 0.896 75 G HN 0.683 nan 8.290 nan 0.000 0.436 76 S N 1.314 117.037 115.700 0.038 0.000 2.489 76 S HA 0.228 4.697 4.470 -0.001 0.000 0.291 76 S C 1.182 175.894 174.600 0.188 0.000 1.151 76 S CA -0.707 57.609 58.200 0.193 0.000 1.082 76 S CB 1.298 64.572 63.200 0.123 0.000 1.019 76 S HN 0.569 nan 8.310 nan 0.000 0.492 77 Q N 1.841 121.738 119.800 0.161 0.000 2.297 77 Q HA 0.032 4.372 4.340 -0.001 0.000 0.204 77 Q C 0.703 176.799 176.000 0.159 0.000 0.962 77 Q CA 0.799 56.682 55.803 0.134 0.000 0.879 77 Q CB -0.194 28.596 28.738 0.086 0.000 0.947 77 Q HN 0.858 nan 8.270 nan 0.000 0.462 78 T N -1.085 113.525 114.554 0.093 0.000 2.906 78 T HA 0.493 4.843 4.350 -0.001 0.000 0.295 78 T C -2.867 171.647 174.700 -0.310 0.000 1.061 78 T CA -2.208 59.867 62.100 -0.042 0.000 1.000 78 T CB 2.651 71.496 68.868 -0.038 0.000 1.103 78 T HN -0.171 nan 8.240 nan 0.000 0.486 79 P HA 0.286 nan 4.420 nan 0.000 0.276 79 P C -1.168 175.909 177.300 -0.370 0.000 1.253 79 P CA -0.228 62.309 63.100 -0.939 0.000 0.766 79 P CB 0.428 31.343 31.700 -1.308 0.000 0.845 80 N N 1.555 120.116 118.700 -0.232 0.000 2.831 80 N HA 0.163 4.902 4.740 -0.001 0.000 0.276 80 N C 0.934 176.411 175.510 -0.055 0.000 1.416 80 N CA -0.790 52.205 53.050 -0.091 0.000 0.799 80 N CB 0.294 38.761 38.487 -0.033 0.000 1.554 80 N HN 0.151 nan 8.380 nan 0.000 0.541 81 E N -0.107 120.064 120.200 -0.048 0.000 2.333 81 E HA -0.214 4.135 4.350 -0.001 0.000 0.198 81 E C 0.224 176.752 176.600 -0.119 0.000 1.007 81 E CA 1.391 57.744 56.400 -0.077 0.000 0.845 81 E CB -0.565 29.081 29.700 -0.090 0.000 0.766 81 E HN 0.834 nan 8.360 nan 0.000 0.507 82 E N -0.284 119.873 120.200 -0.072 0.000 2.481 82 E HA 0.024 4.374 4.350 -0.001 0.000 0.195 82 E C 1.154 177.625 176.600 -0.214 0.000 1.047 82 E CA 0.534 56.884 56.400 -0.083 0.000 0.867 82 E CB -0.058 29.716 29.700 0.124 0.000 0.858 82 E HN 0.297 nan 8.360 nan 0.000 0.513 83 C N 0.730 119.940 119.300 -0.150 0.000 2.697 83 C HA 0.222 4.682 4.460 -0.001 0.000 0.267 83 C C 0.952 175.902 174.990 -0.066 0.000 1.278 83 C CA -0.488 58.491 59.018 -0.065 0.000 1.708 83 C CB -0.752 26.964 27.740 -0.039 0.000 1.860 83 C HN 0.255 nan 8.230 nan 0.000 0.589 84 L N 0.705 121.780 121.223 -0.248 0.000 2.290 84 L HA 0.304 4.643 4.340 -0.001 0.000 0.284 84 L C -0.822 175.756 176.870 -0.487 0.000 1.078 84 L CA 0.116 54.813 54.840 -0.239 0.000 0.815 84 L CB 0.448 42.393 42.059 -0.190 0.000 1.162 84 L HN 0.385 nan 8.230 nan 0.000 0.435 85 W N 4.046 125.386 121.300 0.067 0.000 2.736 85 W HA 0.531 5.191 4.660 -0.000 0.000 0.335 85 W C -0.760 175.819 176.519 0.100 0.000 1.059 85 W CA -0.547 56.868 57.345 0.117 0.000 1.226 85 W CB 1.343 30.934 29.460 0.218 0.000 1.416 85 W HN 0.176 nan 8.180 nan 0.000 0.505 86 L N 2.794 124.202 121.223 0.307 0.000 2.268 86 L HA 0.272 4.611 4.340 -0.001 0.000 0.289 86 L C 0.340 177.292 176.870 0.137 0.000 1.064 86 L CA -0.397 54.547 54.840 0.174 0.000 0.824 86 L CB 0.604 42.731 42.059 0.112 0.000 1.202 86 L HN 0.474 nan 8.230 nan 0.000 0.433 87 E N 5.265 125.514 120.200 0.082 0.000 2.152 87 E HA 0.295 4.644 4.350 -0.001 0.000 0.285 87 E C -0.779 175.738 176.600 -0.138 0.000 1.043 87 E CA -0.638 55.679 56.400 -0.139 0.000 0.839 87 E CB 0.671 30.393 29.700 0.038 0.000 1.069 87 E HN 0.445 nan 8.360 nan 0.000 0.399 88 R N 3.220 123.617 120.500 -0.172 0.000 2.837 88 R HA 0.373 4.713 4.340 -0.001 0.000 0.271 88 R C -0.724 175.553 176.300 -0.038 0.000 0.993 88 R CA -1.157 54.900 56.100 -0.072 0.000 0.931 88 R CB 1.100 31.424 30.300 0.041 0.000 1.206 88 R HN 0.520 nan 8.270 nan 0.000 0.474 89 L N 1.216 122.435 121.223 -0.007 0.000 2.417 89 L HA 0.308 4.648 4.340 -0.001 0.000 0.268 89 L C -0.291 176.644 176.870 0.107 0.000 1.158 89 L CA 0.415 55.277 54.840 0.037 0.000 0.819 89 L CB 0.573 42.645 42.059 0.022 0.000 1.112 89 L HN 0.601 nan 8.230 nan 0.000 0.458 90 E N 2.095 122.390 120.200 0.160 0.000 2.343 90 E HA 0.307 4.656 4.350 -0.001 0.000 0.278 90 E C -0.903 175.849 176.600 0.252 0.000 0.910 90 E CA -0.310 56.213 56.400 0.204 0.000 0.757 90 E CB 1.161 30.990 29.700 0.214 0.000 1.218 90 E HN 0.597 nan 8.360 nan 0.000 0.435 91 E N 2.605 122.928 120.200 0.204 0.000 2.403 91 E HA -0.333 4.017 4.350 -0.001 0.000 0.241 91 E C -0.660 176.056 176.600 0.195 0.000 1.201 91 E CA 0.795 57.318 56.400 0.205 0.000 0.721 91 E CB -1.612 28.250 29.700 0.271 0.000 1.245 91 E HN 0.775 nan 8.360 nan 0.000 0.392 92 N N -2.029 116.758 118.700 0.147 0.000 2.693 92 N HA -0.282 4.457 4.740 -0.001 0.000 0.249 92 N C 0.316 175.914 175.510 0.147 0.000 1.119 92 N CA 1.701 54.818 53.050 0.111 0.000 0.717 92 N CB -0.810 37.720 38.487 0.072 0.000 1.071 92 N HN 0.663 nan 8.380 nan 0.000 0.555 93 H N -2.770 116.304 119.070 0.008 0.000 1.801 93 H HA 0.233 4.789 4.556 -0.001 0.000 0.144 93 H C -0.299 174.939 175.328 -0.149 0.000 1.031 93 H CA 0.197 56.160 56.048 -0.141 0.000 0.932 93 H CB 0.207 29.760 29.762 -0.348 0.000 0.732 93 H HN 0.146 nan 8.280 nan 0.000 0.326 94 Y N 0.959 121.269 120.300 0.017 0.000 2.289 94 Y HA 0.372 4.922 4.550 -0.001 0.000 0.332 94 Y C 0.237 176.137 175.900 0.001 0.000 1.324 94 Y CA -0.509 57.570 58.100 -0.036 0.000 1.478 94 Y CB 0.354 38.840 38.460 0.044 0.000 1.378 94 Y HN 0.180 nan 8.280 nan 0.000 0.558 95 N N -0.301 118.541 118.700 0.237 0.000 2.362 95 N HA 0.443 5.183 4.740 -0.001 0.000 0.298 95 N C -1.014 174.564 175.510 0.112 0.000 1.048 95 N CA -0.654 52.450 53.050 0.091 0.000 0.858 95 N CB 1.559 40.117 38.487 0.119 0.000 1.218 95 N HN 0.636 nan 8.380 nan 0.000 0.488 96 T N -1.480 113.024 114.554 -0.084 0.000 2.924 96 T HA 0.623 4.972 4.350 -0.001 0.000 0.291 96 T C -1.179 173.330 174.700 -0.319 0.000 1.045 96 T CA -0.616 61.523 62.100 0.065 0.000 1.015 96 T CB 0.967 69.989 68.868 0.256 0.000 1.103 96 T HN 0.274 nan 8.240 nan 0.000 0.496 97 Y N 0.488 120.938 120.300 0.250 0.000 2.327 97 Y HA 0.570 5.119 4.550 -0.001 0.000 0.325 97 Y C -0.211 175.870 175.900 0.302 0.000 0.999 97 Y CA -1.110 57.094 58.100 0.174 0.000 1.195 97 Y CB 1.255 39.611 38.460 -0.174 0.000 1.132 97 Y HN 0.580 nan 8.280 nan 0.000 0.455 98 I N 2.037 122.812 120.570 0.342 0.000 2.392 98 I HA 0.250 4.420 4.170 -0.001 0.000 0.295 98 I C 0.361 176.677 176.117 0.332 0.000 0.985 98 I CA -0.835 60.532 61.300 0.113 0.000 1.221 98 I CB 1.747 39.597 38.000 -0.250 0.000 1.366 98 I HN 0.503 nan 8.210 nan 0.000 0.467 99 S N 5.444 121.286 115.700 0.236 0.000 2.515 99 S HA -0.002 4.468 4.470 -0.001 0.000 0.285 99 S C 1.155 175.643 174.600 -0.187 0.000 1.265 99 S CA -0.085 57.990 58.200 -0.208 0.000 1.079 99 S CB 0.409 63.592 63.200 -0.029 0.000 0.877 99 S HN 0.743 nan 8.310 nan 0.000 0.493 100 K N 4.091 124.328 120.400 -0.273 0.000 2.025 100 K HA -0.096 4.223 4.320 -0.001 0.000 0.207 100 K C 2.067 178.526 176.600 -0.235 0.000 1.049 100 K CA 0.942 57.114 56.287 -0.191 0.000 0.933 100 K CB -0.184 32.209 32.500 -0.177 0.000 0.714 100 K HN 0.485 nan 8.250 nan 0.000 0.438 101 K N 0.641 120.854 120.400 -0.312 0.000 2.044 101 K HA -0.162 4.157 4.320 -0.001 0.000 0.210 101 K C 0.946 177.181 176.600 -0.608 0.000 1.049 101 K CA 1.571 57.596 56.287 -0.436 0.000 0.927 101 K CB -0.208 31.998 32.500 -0.490 0.000 0.713 101 K HN 0.421 nan 8.250 nan 0.000 0.443 102 H N -0.797 118.104 119.070 -0.281 0.000 2.524 102 H HA 0.271 4.826 4.556 -0.001 0.000 0.297 102 H C 1.121 176.218 175.328 -0.386 0.000 1.115 102 H CA 0.375 56.151 56.048 -0.453 0.000 1.027 102 H CB 0.416 29.718 29.762 -0.766 0.000 1.591 102 H HN 0.171 nan 8.280 nan 0.000 0.543 103 A N 1.521 124.222 122.820 -0.198 0.000 1.940 103 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 103 A C 2.317 179.825 177.584 -0.126 0.000 1.176 103 A CA 1.606 53.556 52.037 -0.144 0.000 0.631 103 A CB -0.029 18.909 19.000 -0.103 0.000 0.814 103 A HN 0.442 nan 8.150 nan 0.000 0.446 104 E N 0.755 120.873 120.200 -0.138 0.000 2.338 104 E HA -0.158 4.191 4.350 -0.001 0.000 0.197 104 E C 1.162 177.704 176.600 -0.096 0.000 1.007 104 E CA 1.295 57.640 56.400 -0.092 0.000 0.849 104 E CB -0.349 29.297 29.700 -0.090 0.000 0.774 104 E HN 0.667 nan 8.360 nan 0.000 0.506 105 K N 0.325 120.597 120.400 -0.214 0.000 2.404 105 K HA 0.073 4.392 4.320 -0.001 0.000 0.194 105 K C -0.265 176.321 176.600 -0.023 0.000 1.023 105 K CA 0.108 56.258 56.287 -0.230 0.000 1.094 105 K CB 0.049 32.111 32.500 -0.730 0.000 0.841 105 K HN -0.036 nan 8.250 nan 0.000 0.523 106 N N 0.597 119.277 118.700 -0.035 0.000 2.727 106 N HA -0.153 4.587 4.740 -0.001 0.000 0.251 106 N C -1.680 173.963 175.510 0.222 0.000 1.040 106 N CA 0.723 53.779 53.050 0.009 0.000 0.712 106 N CB -1.222 37.401 38.487 0.226 0.000 0.912 106 N HN 0.232 nan 8.380 nan 0.000 0.545 107 W N 0.760 122.002 121.300 -0.097 0.000 2.335 107 W HA 0.544 5.203 4.660 -0.001 0.000 0.307 107 W C 0.350 176.883 176.519 0.022 0.000 1.117 107 W CA -0.562 56.820 57.345 0.062 0.000 1.228 107 W CB -0.035 29.474 29.460 0.081 0.000 1.240 107 W HN -0.001 nan 8.180 nan 0.000 0.468 108 F N 1.080 121.219 119.950 0.316 0.000 2.557 108 F HA 0.547 5.074 4.527 -0.001 0.000 0.336 108 F C 0.309 176.234 175.800 0.208 0.000 1.058 108 F CA -1.495 56.659 58.000 0.257 0.000 0.988 108 F CB 0.446 39.507 39.000 0.102 0.000 1.275 108 F HN -0.274 nan 8.300 nan 0.000 0.488 109 V N 1.112 121.213 119.914 0.312 0.000 2.530 109 V HA 0.666 4.785 4.120 -0.001 0.000 0.282 109 V C 0.290 176.535 176.094 0.252 0.000 1.048 109 V CA -0.068 62.248 62.300 0.026 0.000 0.997 109 V CB 0.645 32.233 31.823 -0.392 0.000 0.987 109 V HN 0.877 nan 8.190 nan 0.000 0.477 110 G N 4.417 113.329 108.800 0.186 0.000 2.759 110 G HA2 0.628 4.588 3.960 -0.001 0.000 0.297 110 G HA3 0.628 4.588 3.960 -0.001 0.000 0.297 110 G C -1.727 173.223 174.900 0.082 0.000 1.434 110 G CA -0.670 44.533 45.100 0.171 0.000 0.980 110 G HN 0.573 nan 8.290 nan 0.000 0.531 111 L N 1.532 122.762 121.223 0.012 0.000 2.341 111 L HA 0.498 4.837 4.340 -0.001 0.000 0.278 111 L C 0.450 177.234 176.870 -0.144 0.000 1.005 111 L CA -0.927 53.874 54.840 -0.066 0.000 0.818 111 L CB 2.255 44.285 42.059 -0.049 0.000 1.259 111 L HN 0.403 nan 8.230 nan 0.000 0.418 112 K N 1.627 121.941 120.400 -0.144 0.000 2.120 112 K HA 0.195 4.514 4.320 -0.001 0.000 0.245 112 K C 0.743 177.265 176.600 -0.130 0.000 1.024 112 K CA -0.479 55.728 56.287 -0.134 0.000 0.906 112 K CB 0.981 33.413 32.500 -0.113 0.000 1.051 112 K HN 0.435 nan 8.250 nan 0.000 0.491 113 K N 0.961 121.311 120.400 -0.082 0.000 2.152 113 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 113 K C 1.220 177.846 176.600 0.044 0.000 1.048 113 K CA 1.751 58.028 56.287 -0.017 0.000 0.933 113 K CB -0.199 32.285 32.500 -0.026 0.000 0.721 113 K HN 0.520 nan 8.250 nan 0.000 0.447 114 N N -0.251 118.422 118.700 -0.045 0.000 2.449 114 N HA 0.001 4.740 4.740 -0.001 0.000 0.191 114 N C 0.862 176.241 175.510 -0.219 0.000 1.161 114 N CA 0.863 53.885 53.050 -0.047 0.000 0.863 114 N CB 0.452 38.912 38.487 -0.046 0.000 0.980 114 N HN 0.223 nan 8.380 nan 0.000 0.458 115 G N -0.720 107.732 108.800 -0.580 0.000 2.157 115 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.248 115 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.248 115 G C -0.021 174.634 174.900 -0.408 0.000 0.979 115 G CA 0.404 44.904 45.100 -1.000 0.000 0.650 115 G HN 0.853 nan 8.290 nan 0.000 0.529 116 S N -0.828 114.726 115.700 -0.243 0.000 2.585 116 S HA 0.663 5.132 4.470 -0.001 0.000 0.277 116 S C 0.661 175.192 174.600 -0.115 0.000 1.241 116 S CA -0.322 57.794 58.200 -0.140 0.000 1.041 116 S CB 1.978 65.120 63.200 -0.097 0.000 0.987 116 S HN 0.736 nan 8.310 nan 0.000 0.512 117 C N 2.604 121.860 119.300 -0.074 0.000 2.652 117 C HA 0.355 4.814 4.460 -0.001 0.000 0.412 117 C C 1.016 175.975 174.990 -0.052 0.000 1.294 117 C CA -0.448 58.542 59.018 -0.047 0.000 2.127 117 C CB -0.421 27.305 27.740 -0.024 0.000 2.691 117 C HN 0.826 nan 8.230 nan 0.000 0.615 118 K N 1.439 121.813 120.400 -0.044 0.000 2.143 118 K HA 0.370 4.690 4.320 -0.001 0.000 0.272 118 K C 0.141 176.696 176.600 -0.074 0.000 1.001 118 K CA -0.368 55.881 56.287 -0.062 0.000 0.915 118 K CB 0.889 33.349 32.500 -0.066 0.000 1.047 118 K HN 0.587 nan 8.250 nan 0.000 0.458 119 R N 0.859 121.289 120.500 -0.117 0.000 2.539 119 R HA 0.042 4.381 4.340 -0.001 0.000 0.275 119 R C 1.319 177.428 176.300 -0.318 0.000 1.077 119 R CA 0.301 56.282 56.100 -0.198 0.000 1.097 119 R CB 0.675 30.854 30.300 -0.202 0.000 1.018 119 R HN 0.897 nan 8.270 nan 0.000 0.483 120 G N 4.394 112.860 108.800 -0.558 0.000 2.681 120 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.220 120 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.220 120 G C -1.039 173.294 174.900 -0.945 0.000 1.210 120 G CA 0.662 45.198 45.100 -0.938 0.000 0.783 120 G HN 0.593 nan 8.290 nan 0.000 0.609 121 P HA -0.047 nan 4.420 nan 0.000 0.223 121 P C 1.586 178.861 177.300 -0.041 0.000 1.144 121 P CA 0.817 63.767 63.100 -0.250 0.000 0.783 121 P CB 0.116 31.735 31.700 -0.135 0.000 0.771 122 R N -1.119 119.321 120.500 -0.099 0.000 2.317 122 R HA 0.148 4.488 4.340 -0.001 0.000 0.208 122 R C 1.013 177.315 176.300 0.003 0.000 0.914 122 R CA 0.459 56.551 56.100 -0.012 0.000 1.060 122 R CB -1.360 28.907 30.300 -0.055 0.000 1.015 122 R HN 0.290 nan 8.270 nan 0.000 0.498 123 T N -0.327 114.240 114.554 0.022 0.000 2.944 123 T HA 0.547 4.897 4.350 -0.001 0.000 0.284 123 T C 0.019 174.799 174.700 0.134 0.000 1.010 123 T CA -0.581 61.505 62.100 -0.023 0.000 1.025 123 T CB 1.800 70.741 68.868 0.122 0.000 1.079 123 T HN 0.448 nan 8.240 nan 0.000 0.516 124 H N -1.220 117.827 119.070 -0.038 0.000 3.005 124 H HA 0.193 4.748 4.556 -0.001 0.000 0.311 124 H C -1.725 173.436 175.328 -0.278 0.000 1.366 124 H CA -0.997 55.066 56.048 0.026 0.000 1.210 124 H CB -0.166 29.668 29.762 0.121 0.000 1.894 124 H HN 0.562 nan 8.280 nan 0.000 0.520 125 Y N 0.645 121.020 120.300 0.125 0.000 2.805 125 Y HA 0.229 4.779 4.550 -0.001 0.000 0.337 125 Y C 1.883 177.820 175.900 0.063 0.000 1.252 125 Y CA 2.881 60.981 58.100 0.000 0.000 1.515 125 Y CB 0.260 38.833 38.460 0.189 0.000 1.305 125 Y HN 1.057 nan 8.280 nan 0.000 0.600 126 G N 1.311 110.201 108.800 0.149 0.000 2.213 126 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.236 126 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.236 126 G C 0.127 175.007 174.900 -0.033 0.000 0.991 126 G CA -0.048 45.105 45.100 0.088 0.000 0.629 126 G HN 0.563 nan 8.290 nan 0.000 0.517 127 Q N -0.115 119.570 119.800 -0.191 0.000 2.317 127 Q HA 0.536 4.875 4.340 -0.001 0.000 0.229 127 Q C 0.987 176.820 176.000 -0.277 0.000 0.984 127 Q CA -0.572 55.067 55.803 -0.273 0.000 0.911 127 Q CB 0.724 29.187 28.738 -0.458 0.000 1.217 127 Q HN 0.048 nan 8.270 nan 0.000 0.501 128 K N 0.495 120.739 120.400 -0.260 0.000 2.243 128 K HA 0.029 4.349 4.320 -0.001 0.000 0.201 128 K C 1.721 178.101 176.600 -0.366 0.000 1.051 128 K CA 0.846 56.950 56.287 -0.304 0.000 0.970 128 K CB -0.212 32.145 32.500 -0.239 0.000 0.755 128 K HN 0.662 nan 8.250 nan 0.000 0.465 129 A N 2.146 124.773 122.820 -0.322 0.000 2.024 129 A HA -0.117 4.202 4.320 -0.001 0.000 0.220 129 A C 2.013 179.389 177.584 -0.347 0.000 1.164 129 A CA 1.278 53.124 52.037 -0.318 0.000 0.643 129 A CB -0.741 18.116 19.000 -0.237 0.000 0.806 129 A HN 0.452 nan 8.150 nan 0.000 0.451 130 I N -3.270 117.099 120.570 -0.335 0.000 3.793 130 I HA 0.285 4.455 4.170 -0.001 0.000 0.315 130 I C -0.208 175.817 176.117 -0.152 0.000 1.275 130 I CA -0.150 61.040 61.300 -0.183 0.000 1.214 130 I CB -0.121 37.645 38.000 -0.390 0.000 1.018 130 I HN -0.006 nan 8.210 nan 0.000 0.439 131 L N 2.235 123.201 121.223 -0.428 0.000 2.278 131 L HA 0.430 4.769 4.340 -0.001 0.000 0.287 131 L C -0.903 175.664 176.870 -0.505 0.000 1.072 131 L CA -0.106 54.485 54.840 -0.417 0.000 0.819 131 L CB 0.469 42.044 42.059 -0.808 0.000 1.176 131 L HN 0.027 nan 8.230 nan 0.000 0.435 132 F N 3.407 123.426 119.950 0.115 0.000 2.579 132 F HA 0.643 5.170 4.527 -0.001 0.000 0.324 132 F C -0.153 175.823 175.800 0.294 0.000 1.058 132 F CA -0.688 57.429 58.000 0.194 0.000 0.944 132 F CB 1.879 41.012 39.000 0.222 0.000 1.245 132 F HN 0.161 nan 8.300 nan 0.000 0.477 133 L N 3.920 125.431 121.223 0.480 0.000 2.376 133 L HA 0.456 4.795 4.340 -0.001 0.000 0.275 133 L C -2.584 174.474 176.870 0.314 0.000 0.987 133 L CA -1.980 53.050 54.840 0.317 0.000 0.828 133 L CB 2.441 44.665 42.059 0.275 0.000 1.249 133 L HN 0.275 nan 8.230 nan 0.000 0.409 134 P HA 0.273 nan 4.420 nan 0.000 0.282 134 P C -1.158 176.220 177.300 0.129 0.000 1.274 134 P CA -0.120 63.088 63.100 0.181 0.000 0.770 134 P CB 1.054 32.839 31.700 0.142 0.000 0.867 135 L N 5.824 127.133 121.223 0.143 0.000 2.342 135 L HA 0.538 4.878 4.340 -0.001 0.000 0.271 135 L C -2.308 174.588 176.870 0.044 0.000 1.008 135 L CA -2.999 51.895 54.840 0.090 0.000 0.818 135 L CB 1.998 44.132 42.059 0.125 0.000 1.296 135 L HN 0.103 nan 8.230 nan 0.000 0.427 136 P HA 0.036 nan 4.420 nan 0.000 0.269 136 P C -0.456 176.827 177.300 -0.030 0.000 1.215 136 P CA -0.303 62.794 63.100 -0.006 0.000 0.780 136 P CB 0.656 32.349 31.700 -0.011 0.000 0.898 137 V N 0.000 119.890 119.914 -0.039 0.000 2.409 137 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.259 62.300 -0.069 0.000 1.235 137 V CB 0.000 31.785 31.823 -0.062 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556