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 3fix_1_A DATA FIRST_RESID -5 DATA SEQUENCE YFQSNAXSIE IRKLSIEDLE TLIEVARESW KWTYAGIYSE EYIESWIREK DATA SEQUENCE YSKEKLLNEI VRSQSNLDIL FLGAFADSTL IGFIELKIIA NKAELLRLYL DATA SEQUENCE KPEYTHKKIG KTLLLEAEKI XKKKGILECR LYVHRQNSVG FSFYYKNGFK DATA SEQUENCE VEDTDGSDFI XEKKY 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 -5 Y HA 0.000 nan 4.550 nan 0.000 0.201 -5 Y C 0.000 175.800 175.900 -0.167 0.000 1.272 -5 Y CA 0.000 57.941 58.100 -0.266 0.000 1.940 -5 Y CB 0.000 38.155 38.460 -0.509 0.000 1.050 -4 F N -0.012 119.880 119.950 -0.097 0.000 2.675 -4 F HA 0.574 3.611 4.527 -2.484 0.000 0.315 -4 F C 0.884 176.571 175.800 -0.188 0.000 0.888 -4 F CA 0.019 57.918 58.000 -0.169 0.000 1.100 -4 F CB -0.516 38.429 39.000 -0.091 0.000 0.908 -4 F HN 0.190 nan 8.300 nan 0.000 0.657 -3 Q N 1.257 121.238 119.800 0.302 0.000 2.439 -3 Q HA -0.218 2.632 4.340 -2.483 0.000 0.247 -3 Q C 0.889 177.026 176.000 0.228 0.000 0.899 -3 Q CA 1.108 57.041 55.803 0.217 0.000 1.201 -3 Q CB -2.576 26.228 28.738 0.110 0.000 1.608 -3 Q HN 0.720 nan 8.270 nan 0.000 0.563 -2 S N -2.129 113.754 115.700 0.304 0.000 2.574 -2 S HA 0.385 3.366 4.470 -2.483 0.000 0.242 -2 S C 0.708 175.370 174.600 0.104 0.000 0.982 -2 S CA 0.360 58.634 58.200 0.123 0.000 0.977 -2 S CB -0.469 62.869 63.200 0.230 0.000 0.814 -2 S HN 0.923 nan 8.310 nan 0.000 0.464 -1 N N 0.151 118.936 118.700 0.141 0.000 2.702 -1 N HA 0.090 3.341 4.740 -2.483 0.000 0.255 -1 N C 0.228 175.747 175.510 0.016 0.000 0.983 -1 N CA 1.221 54.345 53.050 0.123 0.000 0.768 -1 N CB -1.933 36.613 38.487 0.099 0.000 0.918 -1 N HN 1.786 nan 8.380 nan 0.000 0.540 3 I N 2.373 122.915 120.570 -0.048 0.000 2.439 3 I HA 0.493 3.173 4.170 -2.483 0.000 0.283 3 I C -0.349 175.788 176.117 0.032 0.000 1.023 3 I CA -0.118 61.171 61.300 -0.017 0.000 1.100 3 I CB 1.463 39.449 38.000 -0.024 0.000 1.238 3 I HN 0.888 nan 8.210 nan 0.000 0.445 4 E N 7.354 127.600 120.200 0.077 0.000 2.429 4 E HA 0.586 3.446 4.350 -2.483 0.000 0.276 4 E C -1.624 175.093 176.600 0.194 0.000 0.953 4 E CA -0.888 55.572 56.400 0.102 0.000 0.787 4 E CB 2.864 32.597 29.700 0.055 0.000 1.307 4 E HN 0.207 nan 8.360 nan 0.000 0.458 5 I N 2.002 122.666 120.570 0.156 0.000 2.406 5 I HA 0.476 3.156 4.170 -2.483 0.000 0.290 5 I C -0.001 176.212 176.117 0.160 0.000 0.999 5 I CA -0.563 60.850 61.300 0.188 0.000 1.124 5 I CB 0.896 38.978 38.000 0.136 0.000 1.289 5 I HN 0.718 nan 8.210 nan 0.000 0.441 6 R N 3.836 124.462 120.500 0.211 0.000 2.752 6 R HA 0.571 3.422 4.340 -2.483 0.000 0.271 6 R C -1.005 175.402 176.300 0.179 0.000 1.026 6 R CA -1.130 55.050 56.100 0.132 0.000 0.901 6 R CB 1.682 32.001 30.300 0.032 0.000 1.243 6 R HN 0.229 nan 8.270 nan 0.000 0.463 7 K N 1.304 121.777 120.400 0.122 0.000 2.448 7 K HA 0.111 2.942 4.320 -2.483 0.000 0.278 7 K C -0.019 176.646 176.600 0.108 0.000 1.009 7 K CA -0.073 56.288 56.287 0.124 0.000 0.995 7 K CB 0.420 32.972 32.500 0.086 0.000 0.917 7 K HN 0.361 nan 8.250 nan 0.000 0.481 8 L N 2.432 123.704 121.223 0.081 0.000 2.456 8 L HA -0.017 2.833 4.340 -2.483 0.000 0.272 8 L C 0.984 177.844 176.870 -0.017 0.000 1.189 8 L CA 0.201 55.042 54.840 0.001 0.000 0.846 8 L CB 0.643 42.554 42.059 -0.247 0.000 1.111 8 L HN 0.781 nan 8.230 nan 0.000 0.475 9 S N 2.407 118.096 115.700 -0.019 0.000 2.726 9 S HA 0.426 3.407 4.470 -2.483 0.000 0.308 9 S C 0.902 175.477 174.600 -0.042 0.000 1.115 9 S CA -0.886 57.299 58.200 -0.026 0.000 0.965 9 S CB 1.483 64.668 63.200 -0.026 0.000 1.145 9 S HN 0.636 nan 8.310 nan 0.000 0.532 10 I N -2.114 118.436 120.570 -0.034 0.000 2.756 10 I HA 0.059 2.739 4.170 -2.483 0.000 0.262 10 I C 1.479 177.574 176.117 -0.037 0.000 1.225 10 I CA 1.167 62.444 61.300 -0.038 0.000 1.472 10 I CB -0.526 37.458 38.000 -0.026 0.000 1.094 10 I HN 0.549 nan 8.210 nan 0.000 0.454 11 E N 1.551 121.733 120.200 -0.030 0.000 2.347 11 E HA -0.124 2.737 4.350 -2.483 0.000 0.196 11 E C 1.334 177.925 176.600 -0.015 0.000 1.008 11 E CA 0.810 57.196 56.400 -0.023 0.000 0.852 11 E CB -0.141 29.546 29.700 -0.022 0.000 0.783 11 E HN 0.531 nan 8.360 nan 0.000 0.505 12 D N -0.068 120.322 120.400 -0.016 0.000 2.363 12 D HA -0.063 3.087 4.640 -2.483 0.000 0.226 12 D C 1.646 177.910 176.300 -0.060 0.000 1.020 12 D CA 0.070 54.069 54.000 -0.003 0.000 0.892 12 D CB 0.139 40.950 40.800 0.018 0.000 0.900 12 D HN 0.123 nan 8.370 nan 0.000 0.531 13 L N 1.597 122.778 121.223 -0.069 0.000 1.997 13 L HA -0.230 2.620 4.340 -2.483 0.000 0.216 13 L C 1.965 178.792 176.870 -0.072 0.000 1.074 13 L CA 1.904 56.693 54.840 -0.085 0.000 0.763 13 L CB -0.299 41.723 42.059 -0.061 0.000 0.890 13 L HN -0.115 nan 8.230 nan 0.000 0.434 14 E N -0.775 119.398 120.200 -0.045 0.000 2.072 14 E HA -0.155 2.705 4.350 -2.483 0.000 0.190 14 E C 2.174 178.753 176.600 -0.035 0.000 0.982 14 E CA 1.710 58.089 56.400 -0.035 0.000 0.803 14 E CB -0.959 28.728 29.700 -0.021 0.000 0.755 14 E HN 0.739 nan 8.360 nan 0.000 0.453 15 T N 0.120 114.658 114.554 -0.027 0.000 2.833 15 T HA -0.124 2.736 4.350 -2.483 0.000 0.269 15 T C 1.996 176.668 174.700 -0.048 0.000 1.054 15 T CA 1.026 63.114 62.100 -0.020 0.000 1.135 15 T CB -0.297 68.573 68.868 0.003 0.000 0.869 15 T HN 0.062 nan 8.240 nan 0.000 0.466 16 L N 0.686 121.853 121.223 -0.094 0.000 2.093 16 L HA 0.266 3.116 4.340 -2.483 0.000 0.208 16 L C 2.323 179.101 176.870 -0.153 0.000 1.085 16 L CA 1.205 55.946 54.840 -0.165 0.000 0.755 16 L CB -0.640 41.245 42.059 -0.291 0.000 0.904 16 L HN 0.302 nan 8.230 nan 0.000 0.435 17 I N -0.329 120.174 120.570 -0.112 0.000 2.163 17 I HA -0.265 2.415 4.170 -2.483 0.000 0.243 17 I C 2.394 178.450 176.117 -0.102 0.000 1.085 17 I CA 1.160 62.402 61.300 -0.097 0.000 1.347 17 I CB -0.401 37.568 38.000 -0.051 0.000 1.044 17 I HN 0.305 nan 8.210 nan 0.000 0.408 18 E N 0.425 120.590 120.200 -0.060 0.000 2.051 18 E HA -0.148 2.712 4.350 -2.483 0.000 0.192 18 E C 2.419 178.999 176.600 -0.034 0.000 0.991 18 E CA 1.133 57.510 56.400 -0.038 0.000 0.799 18 E CB -0.688 29.009 29.700 -0.004 0.000 0.748 18 E HN 0.324 nan 8.360 nan 0.000 0.449 19 V N 1.669 121.590 119.914 0.010 0.000 2.515 19 V HA -0.194 2.437 4.120 -2.483 0.000 0.250 19 V C 2.370 178.507 176.094 0.071 0.000 1.058 19 V CA 1.631 63.998 62.300 0.112 0.000 1.064 19 V CB -0.801 31.144 31.823 0.204 0.000 0.675 19 V HN 0.248 nan 8.190 nan 0.000 0.461 20 A N -0.024 122.750 122.820 -0.078 0.000 1.898 20 A HA -0.180 2.651 4.320 -2.483 0.000 0.216 20 A C 2.362 179.570 177.584 -0.627 0.000 1.181 20 A CA 1.468 53.280 52.037 -0.376 0.000 0.620 20 A CB -0.471 18.021 19.000 -0.848 0.000 0.819 20 A HN 0.466 nan 8.150 nan 0.000 0.442 21 R N -0.318 119.916 120.500 -0.442 0.000 2.117 21 R HA -0.150 2.700 4.340 -2.483 0.000 0.243 21 R C 1.937 178.130 176.300 -0.180 0.000 1.143 21 R CA 1.555 57.525 56.100 -0.216 0.000 0.968 21 R CB -0.212 30.031 30.300 -0.095 0.000 0.863 21 R HN 0.516 nan 8.270 nan 0.000 0.444 22 E N 0.056 120.076 120.200 -0.300 0.000 2.076 22 E HA -0.105 2.755 4.350 -2.483 0.000 0.190 22 E C 2.011 178.136 176.600 -0.793 0.000 0.979 22 E CA 1.354 57.407 56.400 -0.579 0.000 0.807 22 E CB -0.399 29.075 29.700 -0.376 0.000 0.761 22 E HN 0.302 nan 8.360 nan 0.000 0.454 23 S N 0.016 115.196 115.700 -0.867 0.000 2.413 23 S HA -0.231 2.750 4.470 -2.483 0.000 0.237 23 S C 1.860 176.304 174.600 -0.261 0.000 1.044 23 S CA 1.336 58.922 58.200 -1.023 0.000 1.024 23 S CB -0.572 62.255 63.200 -0.622 0.000 0.829 23 S HN 0.413 nan 8.310 nan 0.000 0.475 24 W N 2.009 123.190 121.300 -0.199 0.000 2.480 24 W HA 0.288 3.460 4.660 -2.481 0.000 0.299 24 W C 2.384 178.930 176.519 0.045 0.000 1.187 24 W CA 0.874 58.291 57.345 0.120 0.000 1.347 24 W CB -0.036 29.677 29.460 0.421 0.000 1.121 24 W HN 0.184 nan 8.180 nan 0.000 0.533 25 K N -0.859 119.522 120.400 -0.031 0.000 2.218 25 K HA -0.221 2.610 4.320 -2.483 0.000 0.205 25 K C 1.678 178.169 176.600 -0.182 0.000 1.046 25 K CA 1.869 58.028 56.287 -0.213 0.000 0.933 25 K CB -0.565 31.628 32.500 -0.512 0.000 0.728 25 K HN 0.330 nan 8.250 nan 0.000 0.454 26 W N 0.235 121.469 121.300 -0.110 0.000 2.526 26 W HA -0.039 3.130 4.660 -2.486 0.000 0.294 26 W C 2.265 178.590 176.519 -0.323 0.000 1.181 26 W CA -0.004 57.247 57.345 -0.156 0.000 1.373 26 W CB -0.469 28.943 29.460 -0.079 0.000 1.112 26 W HN -0.103 nan 8.180 nan 0.000 0.545 27 T N -0.026 114.370 114.554 -0.264 0.000 2.869 27 T HA -0.238 2.623 4.350 -2.483 0.000 0.270 27 T C 0.332 174.248 174.700 -1.306 0.000 1.082 27 T CA 1.420 63.052 62.100 -0.780 0.000 1.123 27 T CB -0.407 67.859 68.868 -1.003 0.000 0.856 27 T HN 0.174 nan 8.240 nan 0.000 0.499 28 Y N -1.473 118.570 120.300 -0.429 0.000 2.767 28 Y HA 0.615 3.676 4.550 -2.482 0.000 0.254 28 Y C 1.748 177.505 175.900 -0.238 0.000 1.133 28 Y CA -0.848 56.984 58.100 -0.447 0.000 1.225 28 Y CB -0.287 37.751 38.460 -0.703 0.000 1.312 28 Y HN 0.087 nan 8.280 nan 0.000 0.560 29 A N 0.412 123.221 122.820 -0.019 0.000 1.978 29 A HA -0.112 2.719 4.320 -2.483 0.000 0.220 29 A C 2.311 179.906 177.584 0.017 0.000 1.170 29 A CA 1.926 54.014 52.037 0.084 0.000 0.636 29 A CB -0.968 18.183 19.000 0.251 0.000 0.810 29 A HN 0.474 nan 8.150 nan 0.000 0.448 30 G N -1.587 107.176 108.800 -0.062 0.000 3.262 30 G HA2 0.380 2.851 3.960 -2.483 0.000 0.228 30 G HA3 0.380 2.851 3.960 -2.483 0.000 0.228 30 G C 0.864 175.670 174.900 -0.156 0.000 1.197 30 G CA 0.580 45.623 45.100 -0.096 0.000 0.819 30 G HN 0.481 nan 8.290 nan 0.000 0.531 31 I N -2.337 118.116 120.570 -0.195 0.000 3.859 31 I HA 0.273 2.953 4.170 -2.483 0.000 0.266 31 I C 0.117 176.000 176.117 -0.390 0.000 1.132 31 I CA -0.430 60.657 61.300 -0.355 0.000 1.361 31 I CB 0.203 37.874 38.000 -0.548 0.000 1.690 31 I HN -0.134 nan 8.210 nan 0.000 0.424 32 Y N 2.529 122.796 120.300 -0.055 0.000 2.295 32 Y HA 0.320 3.380 4.550 -2.484 0.000 0.331 32 Y C 1.223 177.147 175.900 0.040 0.000 1.311 32 Y CA -1.034 57.044 58.100 -0.036 0.000 1.430 32 Y CB 0.431 38.933 38.460 0.070 0.000 1.339 32 Y HN 0.059 nan 8.280 nan 0.000 0.552 33 S N -0.120 115.735 115.700 0.259 0.000 2.624 33 S HA 0.122 3.103 4.470 -2.483 0.000 0.263 33 S C 0.833 175.568 174.600 0.225 0.000 1.287 33 S CA -0.790 57.523 58.200 0.188 0.000 0.990 33 S CB 0.947 64.243 63.200 0.160 0.000 0.950 33 S HN 0.655 nan 8.310 nan 0.000 0.561 34 E N 1.472 121.768 120.200 0.160 0.000 2.038 34 E HA -0.199 2.662 4.350 -2.483 0.000 0.195 34 E C 1.906 178.601 176.600 0.159 0.000 1.000 34 E CA 1.703 58.191 56.400 0.147 0.000 0.803 34 E CB -0.519 29.243 29.700 0.104 0.000 0.750 34 E HN 0.802 nan 8.360 nan 0.000 0.448 35 E N 0.035 120.323 120.200 0.147 0.000 2.048 35 E HA -0.238 2.623 4.350 -2.483 0.000 0.202 35 E C 2.072 178.773 176.600 0.168 0.000 1.021 35 E CA 1.557 58.037 56.400 0.134 0.000 0.825 35 E CB -0.412 29.362 29.700 0.123 0.000 0.756 35 E HN 0.282 nan 8.360 nan 0.000 0.454 36 Y N 1.152 121.509 120.300 0.095 0.000 2.274 36 Y HA -0.172 2.888 4.550 -2.484 0.000 0.290 36 Y C 1.955 177.925 175.900 0.118 0.000 1.145 36 Y CA 1.196 59.346 58.100 0.084 0.000 1.203 36 Y CB 0.062 38.566 38.460 0.074 0.000 0.984 36 Y HN 0.007 nan 8.280 nan 0.000 0.533 37 I N -0.265 120.504 120.570 0.332 0.000 2.193 37 I HA -0.233 2.448 4.170 -2.483 0.000 0.240 37 I C 2.131 178.357 176.117 0.182 0.000 1.084 37 I CA 1.211 62.746 61.300 0.393 0.000 1.365 37 I CB -0.499 37.777 38.000 0.460 0.000 1.064 37 I HN 0.178 nan 8.210 nan 0.000 0.410 38 E N 0.559 120.834 120.200 0.125 0.000 2.171 38 E HA -0.233 2.628 4.350 -2.483 0.000 0.197 38 E C 2.185 178.778 176.600 -0.011 0.000 0.997 38 E CA 1.598 58.032 56.400 0.056 0.000 0.810 38 E CB -0.334 29.396 29.700 0.049 0.000 0.738 38 E HN 0.408 nan 8.360 nan 0.000 0.467 39 S N -0.400 115.267 115.700 -0.056 0.000 2.336 39 S HA -0.132 2.848 4.470 -2.483 0.000 0.216 39 S C 1.763 176.232 174.600 -0.218 0.000 1.032 39 S CA 0.912 59.030 58.200 -0.137 0.000 0.973 39 S CB -0.560 62.541 63.200 -0.165 0.000 0.888 39 S HN 0.431 nan 8.310 nan 0.000 0.455 40 W N 3.426 124.371 121.300 -0.591 0.000 2.313 40 W HA -0.183 2.987 4.660 -2.483 0.000 0.293 40 W C 1.951 178.064 176.519 -0.677 0.000 1.216 40 W CA 2.265 59.153 57.345 -0.762 0.000 1.223 40 W CB -0.340 28.441 29.460 -1.132 0.000 1.138 40 W HN 0.523 nan 8.180 nan 0.000 0.535 41 I N -1.315 119.115 120.570 -0.234 0.000 2.286 41 I HA -0.260 2.420 4.170 -2.483 0.000 0.248 41 I C 2.378 178.367 176.117 -0.214 0.000 1.115 41 I CA 1.440 62.654 61.300 -0.145 0.000 1.392 41 I CB -1.135 36.921 38.000 0.095 0.000 1.065 41 I HN -0.050 nan 8.210 nan 0.000 0.418 42 R N 1.351 121.727 120.500 -0.207 0.000 2.094 42 R HA -0.196 2.654 4.340 -2.483 0.000 0.239 42 R C 2.300 178.426 176.300 -0.290 0.000 1.137 42 R CA 2.458 58.440 56.100 -0.196 0.000 0.943 42 R CB -0.451 29.749 30.300 -0.166 0.000 0.850 42 R HN 0.588 nan 8.270 nan 0.000 0.433 43 E N -0.052 119.891 120.200 -0.428 0.000 2.106 43 E HA -0.127 2.733 4.350 -2.483 0.000 0.192 43 E C 1.997 178.221 176.600 -0.627 0.000 0.984 43 E CA 0.811 56.915 56.400 -0.495 0.000 0.806 43 E CB 0.167 29.533 29.700 -0.557 0.000 0.750 43 E HN 0.138 nan 8.360 nan 0.000 0.458 44 K N 0.036 119.878 120.400 -0.930 0.000 2.166 44 K HA 0.002 2.833 4.320 -2.483 0.000 0.201 44 K C 0.673 176.758 176.600 -0.857 0.000 1.052 44 K CA 0.752 56.388 56.287 -1.085 0.000 0.969 44 K CB 0.134 31.574 32.500 -1.767 0.000 0.761 44 K HN 0.186 nan 8.250 nan 0.000 0.459 45 Y N 1.901 122.000 120.300 -0.335 0.000 2.839 45 Y HA 0.154 3.213 4.550 -2.485 0.000 0.361 45 Y C 0.565 176.370 175.900 -0.159 0.000 1.008 45 Y CA -1.067 56.920 58.100 -0.189 0.000 1.534 45 Y CB -0.375 38.011 38.460 -0.124 0.000 1.395 45 Y HN -0.099 nan 8.280 nan 0.000 0.534 46 S N -1.266 114.378 115.700 -0.092 0.000 2.593 46 S HA 0.096 3.076 4.470 -2.483 0.000 0.269 46 S C 1.526 176.101 174.600 -0.042 0.000 1.334 46 S CA -0.709 57.443 58.200 -0.079 0.000 1.015 46 S CB 1.470 64.597 63.200 -0.121 0.000 0.912 46 S HN 0.565 nan 8.310 nan 0.000 0.541 47 K N 0.751 121.126 120.400 -0.040 0.000 2.063 47 K HA -0.172 2.658 4.320 -2.483 0.000 0.208 47 K C 1.786 178.366 176.600 -0.034 0.000 1.048 47 K CA 1.953 58.220 56.287 -0.033 0.000 0.928 47 K CB -0.249 32.230 32.500 -0.035 0.000 0.713 47 K HN 0.748 nan 8.250 nan 0.000 0.442 48 E N 0.395 120.568 120.200 -0.045 0.000 2.072 48 E HA -0.125 2.736 4.350 -2.483 0.000 0.191 48 E C 1.789 178.365 176.600 -0.041 0.000 0.985 48 E CA 1.297 57.671 56.400 -0.043 0.000 0.801 48 E CB 0.091 29.760 29.700 -0.053 0.000 0.750 48 E HN 0.231 nan 8.360 nan 0.000 0.452 49 K N 0.218 120.584 120.400 -0.058 0.000 2.062 49 K HA 0.006 2.836 4.320 -2.483 0.000 0.205 49 K C 2.120 178.720 176.600 -0.000 0.000 1.051 49 K CA 0.749 57.002 56.287 -0.056 0.000 0.941 49 K CB -0.120 32.308 32.500 -0.121 0.000 0.719 49 K HN 0.102 nan 8.250 nan 0.000 0.440 50 L N 0.772 122.010 121.223 0.025 0.000 2.141 50 L HA -0.177 2.674 4.340 -2.483 0.000 0.209 50 L C 2.349 179.252 176.870 0.054 0.000 1.094 50 L CA 0.428 55.318 54.840 0.083 0.000 0.763 50 L CB -0.286 41.808 42.059 0.057 0.000 0.908 50 L HN 0.172 nan 8.230 nan 0.000 0.437 51 L N 0.484 121.713 121.223 0.010 0.000 2.027 51 L HA -0.190 2.661 4.340 -2.483 0.000 0.206 51 L C 2.181 179.062 176.870 0.019 0.000 1.074 51 L CA 1.785 56.624 54.840 -0.001 0.000 0.745 51 L CB -0.934 41.116 42.059 -0.015 0.000 0.898 51 L HN 0.247 nan 8.230 nan 0.000 0.433 52 N N -0.121 118.588 118.700 0.015 0.000 2.091 52 N HA -0.258 2.992 4.740 -2.483 0.000 0.193 52 N C 1.727 177.269 175.510 0.054 0.000 1.021 52 N CA 2.131 55.193 53.050 0.020 0.000 0.862 52 N CB -0.035 38.451 38.487 -0.001 0.000 1.018 52 N HN 0.556 nan 8.380 nan 0.000 0.429 53 E N -0.563 119.697 120.200 0.099 0.000 2.112 53 E HA -0.024 2.836 4.350 -2.483 0.000 0.190 53 E C 2.036 178.802 176.600 0.277 0.000 0.979 53 E CA 0.822 57.326 56.400 0.173 0.000 0.814 53 E CB -0.001 29.819 29.700 0.201 0.000 0.762 53 E HN 0.456 nan 8.360 nan 0.000 0.460 54 I N 0.673 121.378 120.570 0.225 0.000 2.252 54 I HA -0.229 2.452 4.170 -2.483 0.000 0.245 54 I C 2.258 178.423 176.117 0.082 0.000 1.102 54 I CA 0.684 62.054 61.300 0.118 0.000 1.385 54 I CB -0.102 37.875 38.000 -0.040 0.000 1.064 54 I HN -0.004 nan 8.210 nan 0.000 0.414 55 V N 0.848 120.796 119.914 0.057 0.000 2.295 55 V HA -0.262 2.369 4.120 -2.483 0.000 0.246 55 V C 2.530 178.653 176.094 0.048 0.000 1.049 55 V CA 1.833 64.156 62.300 0.038 0.000 1.024 55 V CB -0.706 31.131 31.823 0.023 0.000 0.648 55 V HN 0.361 nan 8.190 nan 0.000 0.447 56 R N -0.132 120.402 120.500 0.058 0.000 2.120 56 R HA -0.149 2.702 4.340 -2.483 0.000 0.234 56 R C 2.631 178.971 176.300 0.067 0.000 1.123 56 R CA 1.573 57.705 56.100 0.054 0.000 0.975 56 R CB -0.464 29.865 30.300 0.048 0.000 0.866 56 R HN 0.511 nan 8.270 nan 0.000 0.446 57 S N 0.291 116.053 115.700 0.103 0.000 2.371 57 S HA -0.162 2.818 4.470 -2.483 0.000 0.224 57 S C 1.942 176.594 174.600 0.086 0.000 1.029 57 S CA 1.059 59.330 58.200 0.118 0.000 0.978 57 S CB 0.072 63.396 63.200 0.206 0.000 0.833 57 S HN 0.185 nan 8.310 nan 0.000 0.466 58 Q N 0.921 120.764 119.800 0.071 0.000 2.224 58 Q HA 0.175 3.025 4.340 -2.483 0.000 0.203 58 Q C 1.681 177.703 176.000 0.036 0.000 0.970 58 Q CA 1.321 57.153 55.803 0.047 0.000 0.865 58 Q CB -0.207 28.550 28.738 0.032 0.000 0.922 58 Q HN 0.511 nan 8.270 nan 0.000 0.445 59 S N 0.750 116.471 115.700 0.036 0.000 2.605 59 S HA 0.094 3.075 4.470 -2.483 0.000 0.217 59 S C -0.246 174.370 174.600 0.028 0.000 0.958 59 S CA -0.009 58.207 58.200 0.027 0.000 0.919 59 S CB -0.069 63.145 63.200 0.023 0.000 0.780 59 S HN 0.441 nan 8.310 nan 0.000 0.507 60 N N 1.296 120.017 118.700 0.035 0.000 2.714 60 N HA -0.143 3.108 4.740 -2.483 0.000 0.253 60 N C -0.211 175.317 175.510 0.030 0.000 1.024 60 N CA 0.552 53.622 53.050 0.033 0.000 0.726 60 N CB -1.510 36.992 38.487 0.027 0.000 0.908 60 N HN 0.409 nan 8.380 nan 0.000 0.542 61 L N 0.035 121.278 121.223 0.033 0.000 2.727 61 L HA 0.267 3.118 4.340 -2.483 0.000 0.210 61 L C 1.451 178.339 176.870 0.029 0.000 1.934 61 L CA -0.453 54.403 54.840 0.027 0.000 2.874 61 L CB -0.169 41.905 42.059 0.024 0.000 2.806 61 L HN 0.016 nan 8.230 nan 0.000 0.676 62 D N -0.206 120.210 120.400 0.026 0.000 2.325 62 D HA 0.150 3.300 4.640 -2.483 0.000 0.234 62 D C -0.149 176.165 176.300 0.024 0.000 1.122 62 D CA 0.450 54.464 54.000 0.024 0.000 0.850 62 D CB 0.149 40.959 40.800 0.018 0.000 0.921 62 D HN -0.030 nan 8.370 nan 0.000 0.513 63 I N 0.325 120.914 120.570 0.032 0.000 2.802 63 I HA 0.377 3.057 4.170 -2.483 0.000 0.298 63 I C -1.222 174.928 176.117 0.055 0.000 1.176 63 I CA -1.086 60.228 61.300 0.025 0.000 1.025 63 I CB 2.180 40.192 38.000 0.020 0.000 1.243 63 I HN -0.091 nan 8.210 nan 0.000 0.424 64 L N 5.813 127.068 121.223 0.053 0.000 2.381 64 L HA 0.639 3.489 4.340 -2.483 0.000 0.274 64 L C -1.870 175.096 176.870 0.161 0.000 0.988 64 L CA -0.215 54.690 54.840 0.109 0.000 0.824 64 L CB 1.614 43.731 42.059 0.096 0.000 1.263 64 L HN 0.344 nan 8.230 nan 0.000 0.410 65 F N 6.157 126.162 119.950 0.091 0.000 2.716 65 F HA 0.551 3.590 4.527 -2.480 0.000 0.354 65 F C -1.256 174.613 175.800 0.115 0.000 1.168 65 F CA -0.892 57.169 58.000 0.101 0.000 1.045 65 F CB 1.173 40.202 39.000 0.048 0.000 1.311 65 F HN 0.284 nan 8.300 nan 0.000 0.477 66 L N 3.703 125.189 121.223 0.438 0.000 2.331 66 L HA 0.833 3.683 4.340 -2.483 0.000 0.275 66 L C 0.605 177.656 176.870 0.302 0.000 1.022 66 L CA -0.960 54.062 54.840 0.304 0.000 0.812 66 L CB 1.799 44.005 42.059 0.245 0.000 1.257 66 L HN 0.620 nan 8.230 nan 0.000 0.435 67 G N 0.766 109.705 108.800 0.230 0.000 2.432 67 G HA2 0.711 3.182 3.960 -2.483 0.000 0.331 67 G HA3 0.711 3.182 3.960 -2.483 0.000 0.331 67 G C -1.288 173.613 174.900 0.002 0.000 1.170 67 G CA -0.535 44.585 45.100 0.033 0.000 0.943 67 G HN 0.721 nan 8.290 nan 0.000 0.483 68 A N 0.605 123.288 122.820 -0.228 0.000 2.303 68 A HA 0.815 3.645 4.320 -2.483 0.000 0.320 68 A C -1.347 176.016 177.584 -0.368 0.000 1.192 68 A CA -0.538 51.431 52.037 -0.113 0.000 0.821 68 A CB 0.571 19.519 19.000 -0.086 0.000 1.188 68 A HN 0.496 nan 8.150 nan 0.000 0.492 69 F N 1.266 121.176 119.950 -0.066 0.000 2.520 69 F HA 0.642 3.680 4.527 -2.482 0.000 0.322 69 F C 0.557 176.278 175.800 -0.130 0.000 1.103 69 F CA -0.706 57.232 58.000 -0.103 0.000 0.926 69 F CB 2.301 41.262 39.000 -0.066 0.000 1.154 69 F HN 0.655 nan 8.300 nan 0.000 0.453 70 A N 1.872 124.673 122.820 -0.031 0.000 2.249 70 A HA 0.511 3.341 4.320 -2.483 0.000 0.314 70 A C -0.218 177.361 177.584 -0.007 0.000 1.290 70 A CA -0.635 51.364 52.037 -0.063 0.000 0.893 70 A CB -0.061 18.856 19.000 -0.139 0.000 1.165 70 A HN 0.830 nan 8.150 nan 0.000 0.530 71 D N 1.836 122.226 120.400 -0.016 0.000 2.779 71 D HA -0.174 2.976 4.640 -2.483 0.000 0.223 71 D C 0.841 177.150 176.300 0.015 0.000 1.227 71 D CA 1.909 55.904 54.000 -0.008 0.000 0.653 71 D CB -1.024 39.767 40.800 -0.016 0.000 0.973 71 D HN 0.806 nan 8.370 nan 0.000 0.402 72 S N -2.621 113.099 115.700 0.034 0.000 2.765 72 S HA -0.188 2.792 4.470 -2.483 0.000 0.266 72 S C 0.400 175.093 174.600 0.155 0.000 1.302 72 S CA 1.405 59.630 58.200 0.042 0.000 1.274 72 S CB -0.632 62.571 63.200 0.005 0.000 1.559 72 S HN 0.491 nan 8.310 nan 0.000 0.658 73 T N 2.210 116.855 114.554 0.151 0.000 2.767 73 T HA 0.576 3.437 4.350 -2.483 0.000 0.284 73 T C -0.295 174.421 174.700 0.027 0.000 0.973 73 T CA -0.490 61.670 62.100 0.101 0.000 0.996 73 T CB 1.553 70.427 68.868 0.010 0.000 0.927 73 T HN 0.255 nan 8.240 nan 0.000 0.456 74 L N 5.402 126.590 121.223 -0.059 0.000 2.418 74 L HA 0.343 3.193 4.340 -2.483 0.000 0.274 74 L C 0.809 177.488 176.870 -0.317 0.000 1.135 74 L CA 0.298 54.875 54.840 -0.438 0.000 0.870 74 L CB -0.148 41.675 42.059 -0.393 0.000 1.154 74 L HN 0.785 nan 8.230 nan 0.000 0.462 75 I N 1.395 121.717 120.570 -0.413 0.000 4.403 75 I HA 0.634 3.315 4.170 -2.483 0.000 0.331 75 I C 0.593 176.537 176.117 -0.288 0.000 1.327 75 I CA 0.128 61.184 61.300 -0.406 0.000 1.175 75 I CB 0.410 37.910 38.000 -0.834 0.000 1.165 75 I HN 0.595 nan 8.210 nan 0.000 0.413 76 G N 1.536 110.193 108.800 -0.238 0.000 2.559 76 G HA2 0.584 3.054 3.960 -2.483 0.000 0.291 76 G HA3 0.584 3.054 3.960 -2.483 0.000 0.291 76 G C -1.615 173.292 174.900 0.013 0.000 1.424 76 G CA -0.458 44.536 45.100 -0.176 0.000 0.786 76 G HN 0.345 nan 8.290 nan 0.000 0.485 77 F N -1.623 118.353 119.950 0.044 0.000 2.779 77 F HA 0.869 3.908 4.527 -2.480 0.000 0.316 77 F C -1.747 174.174 175.800 0.203 0.000 1.164 77 F CA -1.414 56.663 58.000 0.129 0.000 0.924 77 F CB 1.788 40.909 39.000 0.201 0.000 1.348 77 F HN 0.642 nan 8.300 nan 0.000 0.467 78 I N 1.215 122.142 120.570 0.596 0.000 2.644 78 I HA 0.428 3.109 4.170 -2.483 0.000 0.291 78 I C -1.968 174.408 176.117 0.431 0.000 1.180 78 I CA -0.218 61.330 61.300 0.412 0.000 1.040 78 I CB 2.075 40.230 38.000 0.258 0.000 1.255 78 I HN 0.938 nan 8.210 nan 0.000 0.422 79 E N 7.420 127.772 120.200 0.254 0.000 2.256 79 E HA 0.665 3.525 4.350 -2.483 0.000 0.268 79 E C -2.059 174.538 176.600 -0.005 0.000 0.877 79 E CA -0.618 55.729 56.400 -0.088 0.000 0.757 79 E CB 2.170 31.558 29.700 -0.519 0.000 1.183 79 E HN 0.552 nan 8.360 nan 0.000 0.418 80 L N 3.133 124.343 121.223 -0.021 0.000 2.388 80 L HA 0.511 3.361 4.340 -2.483 0.000 0.264 80 L C -0.601 176.274 176.870 0.008 0.000 0.998 80 L CA -0.795 54.065 54.840 0.033 0.000 0.817 80 L CB 2.090 44.200 42.059 0.084 0.000 1.338 80 L HN 0.405 nan 8.230 nan 0.000 0.414 81 K N 2.591 123.008 120.400 0.028 0.000 2.159 81 K HA 0.688 3.519 4.320 -2.483 0.000 0.266 81 K C -1.283 175.344 176.600 0.045 0.000 0.975 81 K CA -0.381 55.921 56.287 0.025 0.000 0.865 81 K CB 1.031 33.546 32.500 0.025 0.000 1.087 81 K HN 0.536 nan 8.250 nan 0.000 0.446 82 I N 6.580 127.174 120.570 0.040 0.000 2.420 82 I HA 0.306 2.986 4.170 -2.483 0.000 0.282 82 I C -0.653 175.486 176.117 0.038 0.000 1.019 82 I CA -0.680 60.648 61.300 0.046 0.000 1.130 82 I CB 1.341 39.367 38.000 0.044 0.000 1.262 82 I HN 0.510 nan 8.210 nan 0.000 0.454 83 I N 6.186 126.780 120.570 0.040 0.000 2.382 83 I HA 0.540 3.221 4.170 -2.483 0.000 0.285 83 I C 0.896 177.033 176.117 0.033 0.000 1.007 83 I CA -0.073 61.247 61.300 0.033 0.000 1.142 83 I CB 1.412 39.431 38.000 0.033 0.000 1.289 83 I HN 0.913 nan 8.210 nan 0.000 0.453 84 A N 5.974 128.810 122.820 0.028 0.000 5.471 84 A HA -0.338 2.493 4.320 -2.483 0.000 0.292 84 A C 0.702 178.305 177.584 0.032 0.000 2.024 84 A CA 1.674 53.727 52.037 0.027 0.000 0.716 84 A CB -1.200 17.815 19.000 0.025 0.000 1.221 84 A HN 0.817 nan 8.150 nan 0.000 0.364 85 N N 0.860 119.580 118.700 0.034 0.000 2.276 85 N HA 0.254 3.505 4.740 -2.483 0.000 0.212 85 N C -0.203 175.340 175.510 0.055 0.000 1.127 85 N CA 0.429 53.504 53.050 0.042 0.000 0.834 85 N CB 0.118 38.627 38.487 0.036 0.000 1.014 85 N HN 0.509 nan 8.380 nan 0.000 0.491 86 K N 0.190 120.622 120.400 0.055 0.000 2.295 86 K HA 0.783 3.614 4.320 -2.483 0.000 0.239 86 K C -1.030 175.617 176.600 0.079 0.000 0.991 86 K CA -0.971 55.356 56.287 0.066 0.000 0.845 86 K CB 2.208 34.739 32.500 0.053 0.000 1.197 86 K HN -0.117 nan 8.250 nan 0.000 0.441 87 A N 0.993 123.873 122.820 0.101 0.000 2.454 87 A HA 0.492 3.323 4.320 -2.483 0.000 0.302 87 A C -1.510 176.144 177.584 0.117 0.000 1.079 87 A CA -0.572 51.531 52.037 0.109 0.000 0.731 87 A CB 1.594 20.676 19.000 0.136 0.000 1.299 87 A HN 0.771 nan 8.150 nan 0.000 0.413 88 E N 1.264 121.529 120.200 0.108 0.000 2.224 88 E HA 0.472 3.332 4.350 -2.483 0.000 0.265 88 E C -1.641 175.025 176.600 0.110 0.000 0.878 88 E CA -0.518 55.952 56.400 0.116 0.000 0.759 88 E CB 1.498 31.263 29.700 0.108 0.000 1.164 88 E HN 0.657 nan 8.360 nan 0.000 0.414 89 L N 7.115 128.404 121.223 0.109 0.000 2.268 89 L HA 0.243 3.094 4.340 -2.483 0.000 0.289 89 L C 0.330 177.261 176.870 0.102 0.000 1.064 89 L CA -0.177 54.718 54.840 0.092 0.000 0.824 89 L CB 0.326 42.407 42.059 0.038 0.000 1.202 89 L HN 0.845 nan 8.230 nan 0.000 0.433 90 L N 4.788 126.079 121.223 0.113 0.000 2.131 90 L HA 0.115 2.966 4.340 -2.483 0.000 0.206 90 L C 0.609 177.606 176.870 0.212 0.000 1.087 90 L CA 0.554 55.477 54.840 0.139 0.000 0.767 90 L CB -0.251 41.863 42.059 0.091 0.000 0.917 90 L HN 0.646 nan 8.230 nan 0.000 0.441 91 R N -0.018 120.620 120.500 0.229 0.000 2.634 91 R HA 0.548 3.398 4.340 -2.483 0.000 0.263 91 R C -1.968 174.470 176.300 0.230 0.000 1.060 91 R CA -0.765 55.505 56.100 0.284 0.000 0.898 91 R CB 1.937 32.497 30.300 0.433 0.000 1.253 91 R HN -0.155 nan 8.270 nan 0.000 0.461 92 L N 1.995 123.307 121.223 0.149 0.000 2.438 92 L HA 0.647 3.498 4.340 -2.483 0.000 0.270 92 L C -2.047 174.797 176.870 -0.043 0.000 0.972 92 L CA -0.897 53.971 54.840 0.047 0.000 0.831 92 L CB 1.829 43.982 42.059 0.158 0.000 1.273 92 L HN 0.714 nan 8.230 nan 0.000 0.405 93 Y N 4.822 124.855 120.300 -0.446 0.000 2.482 93 Y HA 0.748 3.806 4.550 -2.486 0.000 0.334 93 Y C -2.133 173.569 175.900 -0.330 0.000 1.091 93 Y CA -1.022 56.835 58.100 -0.406 0.000 1.027 93 Y CB 1.707 39.842 38.460 -0.542 0.000 1.306 93 Y HN 0.566 nan 8.280 nan 0.000 0.446 94 L N 5.222 125.751 121.223 -1.157 0.000 2.365 94 L HA 0.521 3.372 4.340 -2.483 0.000 0.273 94 L C -0.502 175.570 176.870 -1.331 0.000 1.000 94 L CA -0.867 53.377 54.840 -0.993 0.000 0.819 94 L CB 2.038 43.813 42.059 -0.473 0.000 1.284 94 L HN 0.544 nan 8.230 nan 0.000 0.418 95 K N 3.479 123.459 120.400 -0.701 0.000 2.489 95 K HA 0.040 2.870 4.320 -2.483 0.000 0.278 95 K C -1.539 175.008 176.600 -0.088 0.000 1.000 95 K CA -1.080 55.126 56.287 -0.135 0.000 1.012 95 K CB 0.328 32.936 32.500 0.181 0.000 0.903 95 K HN 0.304 nan 8.250 nan 0.000 0.485 96 P HA -0.251 nan 4.420 nan 0.000 0.217 96 P C 0.369 177.561 177.300 -0.180 0.000 1.162 96 P CA 1.560 64.563 63.100 -0.162 0.000 0.901 96 P CB 0.190 31.778 31.700 -0.186 0.000 0.793 97 E N -2.089 118.033 120.200 -0.130 0.000 2.267 97 E HA -0.170 2.691 4.350 -2.483 0.000 0.197 97 E C 0.889 177.176 176.600 -0.521 0.000 0.998 97 E CA 1.153 57.376 56.400 -0.295 0.000 0.830 97 E CB -0.885 28.633 29.700 -0.304 0.000 0.751 97 E HN 0.541 nan 8.360 nan 0.000 0.491 98 Y N -0.884 119.312 120.300 -0.174 0.000 2.696 98 Y HA 0.231 3.290 4.550 -2.484 0.000 0.260 98 Y C 0.296 175.995 175.900 -0.334 0.000 1.165 98 Y CA -0.308 57.696 58.100 -0.161 0.000 1.189 98 Y CB 0.562 38.990 38.460 -0.054 0.000 1.180 98 Y HN -0.216 nan 8.280 nan 0.000 0.538 99 T N 2.060 116.386 114.554 -0.380 0.000 4.508 99 T HA 0.038 2.899 4.350 -2.483 0.000 0.232 99 T C -0.166 174.309 174.700 -0.375 0.000 1.027 99 T CA 0.097 61.991 62.100 -0.343 0.000 0.999 99 T CB -0.955 67.734 68.868 -0.299 0.000 1.402 99 T HN 0.232 nan 8.240 nan 0.000 1.003 100 H N 1.825 120.870 119.070 -0.041 0.000 2.594 100 H HA 0.231 3.297 4.556 -2.483 0.000 0.304 100 H C 1.059 176.381 175.328 -0.011 0.000 1.068 100 H CA -0.585 55.457 56.048 -0.010 0.000 1.308 100 H CB 1.238 31.019 29.762 0.031 0.000 1.409 100 H HN 0.336 nan 8.280 nan 0.000 0.460 101 K N 2.260 122.719 120.400 0.098 0.000 2.366 101 K HA -0.207 2.623 4.320 -2.483 0.000 0.202 101 K C 2.098 178.815 176.600 0.195 0.000 1.045 101 K CA 1.459 57.821 56.287 0.126 0.000 0.934 101 K CB 0.049 32.660 32.500 0.184 0.000 0.746 101 K HN 0.550 nan 8.250 nan 0.000 0.470 102 K N 1.492 121.991 120.400 0.165 0.000 2.155 102 K HA -0.021 2.810 4.320 -2.483 0.000 0.203 102 K C 1.823 178.504 176.600 0.134 0.000 1.052 102 K CA 1.053 57.427 56.287 0.145 0.000 0.948 102 K CB -0.607 31.959 32.500 0.110 0.000 0.728 102 K HN 0.151 nan 8.250 nan 0.000 0.448 103 I N 0.299 120.943 120.570 0.123 0.000 2.235 103 I HA -0.052 2.629 4.170 -2.483 0.000 0.241 103 I C 2.918 179.075 176.117 0.067 0.000 1.085 103 I CA 1.137 62.490 61.300 0.088 0.000 1.378 103 I CB -0.704 37.345 38.000 0.081 0.000 1.076 103 I HN 0.386 nan 8.210 nan 0.000 0.415 104 G N 1.749 110.552 108.800 0.005 0.000 2.469 104 G HA2 -0.343 2.127 3.960 -2.483 0.000 0.219 104 G HA3 -0.343 2.127 3.960 -2.483 0.000 0.219 104 G C 1.719 176.767 174.900 0.246 0.000 1.150 104 G CA 1.333 46.390 45.100 -0.071 0.000 0.763 104 G HN 0.405 nan 8.290 nan 0.000 0.561 105 K N -0.227 120.401 120.400 0.380 0.000 2.097 105 K HA -0.059 2.772 4.320 -2.483 0.000 0.205 105 K C 2.408 179.147 176.600 0.231 0.000 1.050 105 K CA 1.770 58.288 56.287 0.385 0.000 0.938 105 K CB -0.391 32.280 32.500 0.285 0.000 0.718 105 K HN 0.239 nan 8.250 nan 0.000 0.442 106 T N 1.779 116.434 114.554 0.169 0.000 2.737 106 T HA -0.071 2.789 4.350 -2.483 0.000 0.265 106 T C 1.783 176.565 174.700 0.135 0.000 1.038 106 T CA 1.296 63.474 62.100 0.130 0.000 1.144 106 T CB -0.155 68.775 68.868 0.102 0.000 0.866 106 T HN 0.139 nan 8.240 nan 0.000 0.434 107 L N 0.402 121.708 121.223 0.139 0.000 1.971 107 L HA -0.127 2.724 4.340 -2.483 0.000 0.215 107 L C 2.489 179.468 176.870 0.183 0.000 1.072 107 L CA 1.181 56.109 54.840 0.148 0.000 0.758 107 L CB -0.581 41.552 42.059 0.124 0.000 0.889 107 L HN 0.234 nan 8.230 nan 0.000 0.433 108 L N -0.523 120.842 121.223 0.236 0.000 2.079 108 L HA -0.229 2.622 4.340 -2.483 0.000 0.210 108 L C 2.293 179.284 176.870 0.202 0.000 1.081 108 L CA 1.586 56.588 54.840 0.270 0.000 0.752 108 L CB -0.462 41.826 42.059 0.383 0.000 0.896 108 L HN 0.121 nan 8.230 nan 0.000 0.433 109 L N -0.608 120.716 121.223 0.170 0.000 2.056 109 L HA -0.139 2.712 4.340 -2.483 0.000 0.207 109 L C 2.449 179.372 176.870 0.087 0.000 1.078 109 L CA 1.662 56.573 54.840 0.118 0.000 0.749 109 L CB -0.718 41.404 42.059 0.105 0.000 0.901 109 L HN 0.288 nan 8.230 nan 0.000 0.433 110 E N -0.275 119.983 120.200 0.097 0.000 2.150 110 E HA -0.114 2.747 4.350 -2.483 0.000 0.193 110 E C 2.211 178.856 176.600 0.076 0.000 0.985 110 E CA 1.100 57.547 56.400 0.079 0.000 0.814 110 E CB -0.404 29.351 29.700 0.092 0.000 0.752 110 E HN 0.589 nan 8.360 nan 0.000 0.466 111 A N 1.425 124.307 122.820 0.103 0.000 1.933 111 A HA -0.213 2.617 4.320 -2.483 0.000 0.218 111 A C 2.027 179.635 177.584 0.041 0.000 1.175 111 A CA 1.556 53.653 52.037 0.101 0.000 0.628 111 A CB -0.388 18.702 19.000 0.151 0.000 0.814 111 A HN 0.208 nan 8.150 nan 0.000 0.444 112 E N -0.570 119.640 120.200 0.015 0.000 2.107 112 E HA -0.153 2.707 4.350 -2.483 0.000 0.191 112 E C 2.056 178.560 176.600 -0.160 0.000 0.982 112 E CA 1.088 57.407 56.400 -0.135 0.000 0.809 112 E CB -0.112 29.512 29.700 -0.127 0.000 0.756 112 E HN 0.672 nan 8.360 nan 0.000 0.459 113 K N 1.033 121.393 120.400 -0.067 0.000 2.032 113 K HA -0.136 2.695 4.320 -2.483 0.000 0.209 113 K C 1.048 177.619 176.600 -0.047 0.000 1.048 113 K CA 0.754 57.011 56.287 -0.051 0.000 0.927 113 K CB -0.097 32.397 32.500 -0.009 0.000 0.712 113 K HN -0.021 nan 8.250 nan 0.000 0.441 117 K N 2.028 122.399 120.400 -0.049 0.000 2.063 117 K HA -0.070 2.761 4.320 -2.483 0.000 0.208 117 K C 1.664 178.255 176.600 -0.015 0.000 1.048 117 K CA 1.517 57.790 56.287 -0.024 0.000 0.928 117 K CB 0.025 32.515 32.500 -0.015 0.000 0.713 117 K HN 0.061 nan 8.250 nan 0.000 0.442 118 K N -0.927 119.464 120.400 -0.015 0.000 2.365 118 K HA -0.018 2.812 4.320 -2.483 0.000 0.199 118 K C 1.020 177.620 176.600 0.000 0.000 1.045 118 K CA 0.842 57.128 56.287 -0.002 0.000 0.962 118 K CB 0.338 32.841 32.500 0.005 0.000 0.759 118 K HN 0.419 nan 8.250 nan 0.000 0.469 119 G N 1.474 110.269 108.800 -0.009 0.000 2.159 119 G HA2 -0.217 2.254 3.960 -2.483 0.000 0.227 119 G HA3 -0.217 2.254 3.960 -2.483 0.000 0.227 119 G C -0.005 174.908 174.900 0.022 0.000 0.986 119 G CA -0.406 44.696 45.100 0.004 0.000 0.651 119 G HN 0.120 nan 8.290 nan 0.000 0.523 120 I N 1.067 121.649 120.570 0.021 0.000 2.668 120 I HA 0.186 2.866 4.170 -2.483 0.000 0.285 120 I C 1.709 177.912 176.117 0.144 0.000 1.168 120 I CA 0.354 61.696 61.300 0.070 0.000 1.424 120 I CB 0.787 38.834 38.000 0.078 0.000 1.377 120 I HN 0.108 nan 8.210 nan 0.000 0.560 121 L N 5.187 126.501 121.223 0.152 0.000 2.616 121 L HA 0.355 3.205 4.340 -2.483 0.000 0.229 121 L C 0.623 177.579 176.870 0.143 0.000 1.110 121 L CA 0.191 55.137 54.840 0.178 0.000 0.884 121 L CB -0.012 42.094 42.059 0.079 0.000 1.115 121 L HN 0.654 nan 8.230 nan 0.000 0.481 122 E N -0.343 119.930 120.200 0.122 0.000 2.352 122 E HA 0.317 3.177 4.350 -2.483 0.000 0.280 122 E C -1.909 174.711 176.600 0.033 0.000 0.930 122 E CA -0.587 55.794 56.400 -0.032 0.000 0.765 122 E CB 2.877 32.565 29.700 -0.020 0.000 1.219 122 E HN -0.018 nan 8.360 nan 0.000 0.434 123 C N 4.671 123.934 119.300 -0.063 0.000 2.431 123 C HA 0.646 3.616 4.460 -2.483 0.000 0.321 123 C C -0.811 174.262 174.990 0.138 0.000 1.202 123 C CA -0.422 58.654 59.018 0.097 0.000 1.398 123 C CB 0.354 28.222 27.740 0.213 0.000 2.047 123 C HN 0.796 nan 8.230 nan 0.000 0.465 124 R N 3.687 124.278 120.500 0.152 0.000 2.758 124 R HA 0.909 3.760 4.340 -2.483 0.000 0.265 124 R C -1.142 175.226 176.300 0.113 0.000 1.016 124 R CA -0.653 55.529 56.100 0.137 0.000 1.040 124 R CB 1.715 32.069 30.300 0.089 0.000 1.152 124 R HN 0.686 nan 8.270 nan 0.000 0.503 125 L N -1.918 119.315 121.223 0.016 0.000 2.622 125 L HA 0.536 3.387 4.340 -2.483 0.000 0.258 125 L C -1.650 175.232 176.870 0.020 0.000 0.996 125 L CA -0.958 53.854 54.840 -0.048 0.000 0.858 125 L CB 1.135 42.921 42.059 -0.455 0.000 1.449 125 L HN 0.490 nan 8.230 nan 0.000 0.411 126 Y N 0.886 121.181 120.300 -0.008 0.000 2.393 126 Y HA 0.797 3.865 4.550 -2.469 0.000 0.341 126 Y C -0.483 175.499 175.900 0.137 0.000 0.988 126 Y CA -0.644 57.508 58.100 0.086 0.000 1.078 126 Y CB 2.412 40.946 38.460 0.123 0.000 1.203 126 Y HN 0.668 nan 8.280 nan 0.000 0.453 127 V N 4.925 125.044 119.914 0.343 0.000 2.612 127 V HA 0.302 2.933 4.120 -2.483 0.000 0.301 127 V C -0.940 175.397 176.094 0.404 0.000 1.059 127 V CA -0.532 62.004 62.300 0.392 0.000 0.886 127 V CB 1.166 33.256 31.823 0.445 0.000 1.007 127 V HN 0.856 nan 8.190 nan 0.000 0.426 128 H N 5.602 124.826 119.070 0.256 0.000 2.928 128 H HA 0.236 3.302 4.556 -2.483 0.000 0.338 128 H C 1.241 176.685 175.328 0.193 0.000 1.047 128 H CA 1.017 57.165 56.048 0.166 0.000 1.435 128 H CB 1.161 30.974 29.762 0.084 0.000 1.428 128 H HN 0.783 nan 8.280 nan 0.000 0.590 129 R N 2.655 123.098 120.500 -0.096 0.000 2.127 129 R HA -0.162 2.688 4.340 -2.483 0.000 0.238 129 R C 2.087 178.538 176.300 0.253 0.000 1.134 129 R CA 1.621 57.765 56.100 0.073 0.000 0.975 129 R CB 0.087 30.185 30.300 -0.338 0.000 0.865 129 R HN 0.724 nan 8.270 nan 0.000 0.447 130 Q N 0.231 120.271 119.800 0.400 0.000 2.245 130 Q HA -0.039 2.811 4.340 -2.483 0.000 0.201 130 Q C 0.508 176.579 176.000 0.118 0.000 0.955 130 Q CA 0.152 56.065 55.803 0.182 0.000 0.870 130 Q CB -0.023 28.767 28.738 0.086 0.000 0.945 130 Q HN 0.121 nan 8.270 nan 0.000 0.461 131 N N 1.167 119.975 118.700 0.180 0.000 2.814 131 N HA -0.053 3.197 4.740 -2.483 0.000 0.304 131 N C 0.600 176.209 175.510 0.165 0.000 1.211 131 N CA 0.115 53.239 53.050 0.123 0.000 1.158 131 N CB 0.196 38.766 38.487 0.139 0.000 1.458 131 N HN 0.180 nan 8.380 nan 0.000 0.519 132 S N 0.103 115.858 115.700 0.093 0.000 2.402 132 S HA -0.091 2.890 4.470 -2.483 0.000 0.229 132 S C 1.817 176.494 174.600 0.127 0.000 1.021 132 S CA 0.675 58.931 58.200 0.094 0.000 0.974 132 S CB -0.227 62.981 63.200 0.014 0.000 0.800 132 S HN 0.174 nan 8.310 nan 0.000 0.484 133 V N 2.280 122.230 119.914 0.060 0.000 2.358 133 V HA -0.025 2.605 4.120 -2.483 0.000 0.246 133 V C 2.890 179.001 176.094 0.027 0.000 1.047 133 V CA 1.834 64.150 62.300 0.027 0.000 1.035 133 V CB -1.610 30.188 31.823 -0.042 0.000 0.658 133 V HN 0.647 nan 8.190 nan 0.000 0.452 134 G N -0.920 107.890 108.800 0.016 0.000 2.414 134 G HA2 -0.291 2.179 3.960 -2.483 0.000 0.215 134 G HA3 -0.291 2.179 3.960 -2.483 0.000 0.215 134 G C 1.560 176.453 174.900 -0.012 0.000 1.188 134 G CA 0.924 45.962 45.100 -0.104 0.000 0.783 134 G HN 0.435 nan 8.290 nan 0.000 0.537 135 F N 2.291 122.285 119.950 0.074 0.000 2.063 135 F HA -0.200 3.043 4.527 -2.140 0.000 0.298 135 F C 2.995 178.881 175.800 0.142 0.000 1.109 135 F CA 2.152 60.238 58.000 0.142 0.000 1.212 135 F CB -0.360 38.698 39.000 0.097 0.000 0.973 135 F HN 0.165 nan 8.300 nan 0.000 0.480 136 S N 0.354 116.273 115.700 0.364 0.000 2.353 136 S HA -0.256 2.724 4.470 -2.483 0.000 0.222 136 S C 1.846 176.526 174.600 0.133 0.000 1.035 136 S CA 1.505 59.847 58.200 0.236 0.000 1.025 136 S CB -1.081 62.225 63.200 0.176 0.000 0.902 136 S HN 0.536 nan 8.310 nan 0.000 0.440 137 F N 1.314 121.219 119.950 -0.075 0.000 2.091 137 F HA -0.263 2.780 4.527 -2.473 0.000 0.299 137 F C 2.055 177.791 175.800 -0.107 0.000 1.103 137 F CA 1.580 59.489 58.000 -0.150 0.000 1.228 137 F CB -0.365 38.438 39.000 -0.329 0.000 0.984 137 F HN 0.158 nan 8.300 nan 0.000 0.477 138 Y N -0.971 119.343 120.300 0.022 0.000 2.114 138 Y HA -0.250 2.777 4.550 -2.538 0.000 0.284 138 Y C 2.401 178.222 175.900 -0.132 0.000 1.143 138 Y CA 1.687 59.686 58.100 -0.169 0.000 1.135 138 Y CB -1.604 36.666 38.460 -0.316 0.000 0.980 138 Y HN 0.102 nan 8.280 nan 0.000 0.499 139 Y N 0.304 120.548 120.300 -0.093 0.000 2.207 139 Y HA -0.238 4.151 4.550 -0.267 0.000 0.287 139 Y C 2.521 178.381 175.900 -0.068 0.000 1.156 139 Y CA 1.766 59.803 58.100 -0.106 0.000 1.182 139 Y CB -0.291 38.057 38.460 -0.186 0.000 0.979 139 Y HN 0.051 nan 8.280 nan 0.000 0.521 140 K N 0.049 120.490 120.400 0.069 0.000 2.211 140 K HA -0.106 2.725 4.320 -2.483 0.000 0.203 140 K C 0.756 177.317 176.600 -0.066 0.000 1.050 140 K CA 1.182 57.465 56.287 -0.007 0.000 0.945 140 K CB -0.065 32.412 32.500 -0.039 0.000 0.732 140 K HN 0.390 nan 8.250 nan 0.000 0.451 141 N N -0.669 117.961 118.700 -0.117 0.000 2.235 141 N HA 0.044 3.294 4.740 -2.483 0.000 0.209 141 N C 0.393 175.908 175.510 0.009 0.000 1.122 141 N CA 0.762 53.761 53.050 -0.084 0.000 0.845 141 N CB 1.518 39.877 38.487 -0.213 0.000 1.004 141 N HN 0.361 nan 8.380 nan 0.000 0.499 142 G N 0.665 109.460 108.800 -0.008 0.000 2.184 142 G HA2 -0.213 2.258 3.960 -2.483 0.000 0.206 142 G HA3 -0.213 2.258 3.960 -2.483 0.000 0.206 142 G C -0.195 174.532 174.900 -0.288 0.000 0.995 142 G CA -0.583 44.433 45.100 -0.139 0.000 0.651 142 G HN 0.182 nan 8.290 nan 0.000 0.511 143 F N 1.732 121.494 119.950 -0.313 0.000 2.375 143 F HA 0.692 3.645 4.527 -2.623 0.000 0.333 143 F C 0.843 176.170 175.800 -0.789 0.000 1.104 143 F CA -0.220 57.513 58.000 -0.444 0.000 1.149 143 F CB 1.159 39.911 39.000 -0.412 0.000 1.190 143 F HN -0.209 nan 8.300 nan 0.000 0.533 144 K N 1.303 121.428 120.400 -0.458 0.000 2.350 144 K HA 0.546 3.377 4.320 -2.483 0.000 0.241 144 K C -1.123 175.262 176.600 -0.358 0.000 0.994 144 K CA -0.963 54.963 56.287 -0.601 0.000 0.839 144 K CB 2.096 34.463 32.500 -0.221 0.000 1.244 144 K HN 0.252 nan 8.250 nan 0.000 0.443 145 V N 2.370 122.170 119.914 -0.189 0.000 2.508 145 V HA 0.013 2.643 4.120 -2.483 0.000 0.281 145 V C 1.475 177.580 176.094 0.018 0.000 1.041 145 V CA 0.336 62.624 62.300 -0.021 0.000 1.016 145 V CB 0.894 32.793 31.823 0.127 0.000 0.984 145 V HN 0.727 nan 8.190 nan 0.000 0.478 146 E N 2.225 122.433 120.200 0.014 0.000 2.330 146 E HA 0.138 2.999 4.350 -2.483 0.000 0.200 146 E C 0.020 176.637 176.600 0.028 0.000 0.922 146 E CA 0.414 56.817 56.400 0.006 0.000 0.935 146 E CB 0.826 30.511 29.700 -0.026 0.000 0.917 146 E HN 0.887 nan 8.360 nan 0.000 0.491 147 D N -1.276 119.152 120.400 0.048 0.000 2.769 147 D HA 0.112 3.262 4.640 -2.483 0.000 0.309 147 D C -1.424 174.917 176.300 0.068 0.000 1.315 147 D CA -0.130 53.897 54.000 0.046 0.000 0.780 147 D CB 1.220 42.017 40.800 -0.006 0.000 1.312 147 D HN -0.029 nan 8.370 nan 0.000 0.437 148 T N -1.394 113.171 114.554 0.019 0.000 2.856 148 T HA 0.592 3.452 4.350 -2.483 0.000 0.283 148 T C -0.641 174.018 174.700 -0.068 0.000 1.008 148 T CA -0.716 61.350 62.100 -0.056 0.000 0.997 148 T CB 1.650 70.458 68.868 -0.100 0.000 0.992 148 T HN 0.173 nan 8.240 nan 0.000 0.454 149 D N 1.077 121.427 120.400 -0.083 0.000 3.018 149 D HA 0.448 3.599 4.640 -2.483 0.000 0.331 149 D C 1.372 177.674 176.300 0.003 0.000 1.334 149 D CA 0.772 54.775 54.000 0.005 0.000 0.900 149 D CB -0.387 40.484 40.800 0.118 0.000 1.059 149 D HN 1.075 nan 8.370 nan 0.000 0.498 150 G N 0.992 109.762 108.800 -0.050 0.000 2.889 150 G HA2 -0.356 2.114 3.960 -2.483 0.000 0.308 150 G HA3 -0.356 2.114 3.960 -2.483 0.000 0.308 150 G C 1.186 175.996 174.900 -0.150 0.000 1.248 150 G CA 0.358 45.417 45.100 -0.068 0.000 0.982 150 G HN 0.372 nan 8.290 nan 0.000 0.571 151 S N 2.209 117.825 115.700 -0.140 0.000 2.607 151 S HA 0.321 3.301 4.470 -2.483 0.000 0.224 151 S C -0.203 174.144 174.600 -0.422 0.000 0.969 151 S CA 1.213 59.233 58.200 -0.300 0.000 0.927 151 S CB -0.097 62.991 63.200 -0.187 0.000 0.772 151 S HN 0.583 nan 8.310 nan 0.000 0.533 152 D N -0.386 119.871 120.400 -0.238 0.000 2.819 152 D HA 0.389 3.539 4.640 -2.483 0.000 0.232 152 D C -0.860 175.313 176.300 -0.211 0.000 1.160 152 D CA -0.544 53.367 54.000 -0.149 0.000 0.858 152 D CB 0.805 41.730 40.800 0.208 0.000 1.610 152 D HN 0.013 nan 8.370 nan 0.000 0.481 153 F N 1.343 121.305 119.950 0.019 0.000 2.427 153 F HA 0.240 3.332 4.527 -2.391 0.000 0.352 153 F C 1.010 176.725 175.800 -0.142 0.000 1.100 153 F CA -0.558 57.447 58.000 0.009 0.000 1.191 153 F CB 0.583 39.684 39.000 0.168 0.000 1.128 153 F HN 0.012 nan 8.300 nan 0.000 0.533 157 K N 2.802 122.858 120.400 -0.573 0.000 2.588 157 K HA 0.295 3.125 4.320 -2.483 0.000 0.250 157 K C -1.573 174.575 176.600 -0.754 0.000 0.972 157 K CA -0.713 55.053 56.287 -0.869 0.000 0.821 157 K CB 1.634 33.150 32.500 -1.639 0.000 1.249 157 K HN 0.444 nan 8.250 nan 0.000 0.442 158 K N 3.403 123.453 120.400 -0.582 0.000 2.087 158 K HA 0.325 3.155 4.320 -2.483 0.000 0.255 158 K C -1.191 175.040 176.600 -0.614 0.000 0.988 158 K CA -0.274 55.724 56.287 -0.482 0.000 0.915 158 K CB 0.640 32.996 32.500 -0.240 0.000 1.043 158 K HN 0.476 nan 8.250 nan 0.000 0.457 159 Y N 0.000 120.244 120.300 -0.094 0.000 2.660 159 Y HA 0.000 3.069 4.550 -2.468 0.000 0.201 159 Y CA 0.000 58.056 58.100 -0.073 0.000 1.940 159 Y CB 0.000 38.425 38.460 -0.058 0.000 1.050 159 Y HN 0.000 nan 8.280 nan 0.000 0.758