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 1l8h_1_H DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.007 0.000 1.109 12 T CA 0.000 62.103 62.100 0.006 0.000 1.349 12 T CB 0.000 68.870 68.868 0.004 0.000 0.612 13 N N 1.211 119.917 118.700 0.009 0.000 2.443 13 N HA 0.735 5.476 4.740 0.002 0.000 0.295 13 N C -0.261 175.258 175.510 0.015 0.000 1.076 13 N CA -0.872 52.186 53.050 0.012 0.000 0.919 13 N CB 0.835 39.331 38.487 0.014 0.000 1.176 13 N HN 0.172 nan 8.380 nan 0.000 0.487 14 L N 1.074 122.308 121.223 0.019 0.000 2.476 14 L HA 0.233 4.574 4.340 0.002 0.000 0.264 14 L C 0.183 177.075 176.870 0.036 0.000 1.224 14 L CA 0.152 55.005 54.840 0.022 0.000 0.821 14 L CB 0.056 42.130 42.059 0.025 0.000 1.101 14 L HN 0.381 nan 8.230 nan 0.000 0.488 15 L N 0.519 121.764 121.223 0.036 0.000 2.332 15 L HA 0.305 4.646 4.340 0.002 0.000 0.269 15 L C -0.444 176.481 176.870 0.091 0.000 1.016 15 L CA -0.575 54.299 54.840 0.057 0.000 0.809 15 L CB 1.112 43.188 42.059 0.029 0.000 1.280 15 L HN 0.512 nan 8.230 nan 0.000 0.447 16 Y N 0.568 120.865 120.300 -0.004 0.000 2.359 16 Y HA 0.320 4.871 4.550 0.002 0.000 0.330 16 Y C 0.077 175.974 175.900 -0.005 0.000 1.143 16 Y CA 0.432 58.530 58.100 -0.004 0.000 1.318 16 Y CB 1.026 39.484 38.460 -0.004 0.000 1.234 16 Y HN 0.604 nan 8.280 nan 0.000 0.522 17 T N 6.131 120.165 114.554 -0.866 0.000 3.097 17 T HA 0.269 4.620 4.350 0.002 0.000 0.332 17 T C 0.104 174.382 174.700 -0.704 0.000 1.269 17 T CA -0.823 60.844 62.100 -0.722 0.000 1.076 17 T CB 1.054 69.746 68.868 -0.292 0.000 1.209 17 T HN 0.857 nan 8.240 nan 0.000 0.474 18 R N 2.246 122.421 120.500 -0.542 0.000 2.357 18 R HA 0.050 4.391 4.340 0.002 0.000 0.202 18 R C 0.827 177.050 176.300 -0.129 0.000 1.047 18 R CA -0.023 55.933 56.100 -0.240 0.000 1.034 18 R CB -0.119 30.107 30.300 -0.123 0.000 0.875 18 R HN 0.388 nan 8.270 nan 0.000 0.473 19 N N 2.988 121.599 118.700 -0.149 0.000 2.412 19 N HA -0.094 4.647 4.740 0.002 0.000 0.279 19 N C -0.133 175.347 175.510 -0.051 0.000 1.287 19 N CA 0.319 53.317 53.050 -0.085 0.000 0.948 19 N CB 0.479 38.914 38.487 -0.086 0.000 1.255 19 N HN 0.212 nan 8.380 nan 0.000 0.485 20 D N 2.594 122.976 120.400 -0.029 0.000 2.644 20 D HA -0.055 4.586 4.640 0.002 0.000 0.252 20 D C 0.167 176.462 176.300 -0.008 0.000 1.254 20 D CA -0.227 53.768 54.000 -0.009 0.000 0.884 20 D CB -0.556 40.243 40.800 -0.002 0.000 1.034 20 D HN 0.127 nan 8.370 nan 0.000 0.473 21 V N -1.571 118.335 119.914 -0.013 0.000 2.472 21 V HA 0.425 4.546 4.120 0.002 0.000 0.290 21 V C 0.619 176.710 176.094 -0.004 0.000 1.037 21 V CA -1.203 61.091 62.300 -0.010 0.000 0.908 21 V CB 1.002 32.815 31.823 -0.017 0.000 0.985 21 V HN 0.251 nan 8.190 nan 0.000 0.454 22 S N 1.521 117.221 115.700 -0.001 0.000 2.642 22 S HA -0.069 4.402 4.470 0.002 0.000 0.308 22 S C 0.550 175.151 174.600 0.003 0.000 1.255 22 S CA 0.467 58.669 58.200 0.003 0.000 1.057 22 S CB -0.040 63.160 63.200 0.001 0.000 0.785 22 S HN 0.860 nan 8.310 nan 0.000 0.500 23 D N 2.486 122.892 120.400 0.009 0.000 2.265 23 D HA -0.093 4.548 4.640 0.002 0.000 0.208 23 D C 1.947 178.250 176.300 0.005 0.000 0.977 23 D CA 1.474 55.480 54.000 0.010 0.000 0.871 23 D CB -0.282 40.528 40.800 0.017 0.000 0.925 23 D HN 0.623 nan 8.370 nan 0.000 0.485 24 S N 0.197 115.899 115.700 0.003 0.000 2.344 24 S HA -0.212 4.259 4.470 0.002 0.000 0.217 24 S C 1.836 176.435 174.600 -0.003 0.000 1.033 24 S CA 1.258 59.458 58.200 0.001 0.000 1.017 24 S CB -0.155 63.045 63.200 -0.000 0.000 0.941 24 S HN 0.212 nan 8.310 nan 0.000 0.430 25 E N 0.621 120.818 120.200 -0.004 0.000 2.072 25 E HA -0.112 4.239 4.350 0.002 0.000 0.191 25 E C 2.364 178.958 176.600 -0.010 0.000 0.985 25 E CA 0.970 57.365 56.400 -0.008 0.000 0.801 25 E CB -0.082 29.612 29.700 -0.010 0.000 0.750 25 E HN 0.485 nan 8.360 nan 0.000 0.452 26 K N 1.014 121.409 120.400 -0.009 0.000 2.000 26 K HA -0.219 4.102 4.320 0.002 0.000 0.218 26 K C 2.128 178.723 176.600 -0.010 0.000 1.053 26 K CA 1.592 57.872 56.287 -0.011 0.000 0.946 26 K CB -0.151 32.344 32.500 -0.008 0.000 0.723 26 K HN -0.014 nan 8.250 nan 0.000 0.446 27 K N 0.214 120.611 120.400 -0.005 0.000 2.103 27 K HA -0.166 4.155 4.320 0.002 0.000 0.207 27 K C 2.216 178.812 176.600 -0.006 0.000 1.048 27 K CA 1.355 57.640 56.287 -0.004 0.000 0.930 27 K CB -0.182 32.319 32.500 0.000 0.000 0.716 27 K HN 0.197 nan 8.250 nan 0.000 0.444 28 A N 0.871 123.687 122.820 -0.007 0.000 1.873 28 A HA -0.151 4.170 4.320 0.002 0.000 0.215 28 A C 2.269 179.846 177.584 -0.012 0.000 1.186 28 A CA 2.016 54.048 52.037 -0.008 0.000 0.616 28 A CB -0.934 18.062 19.000 -0.008 0.000 0.823 28 A HN 0.241 nan 8.150 nan 0.000 0.442 29 T N -0.071 114.474 114.554 -0.015 0.000 2.674 29 T HA -0.125 4.226 4.350 0.002 0.000 0.265 29 T C 1.873 176.560 174.700 -0.023 0.000 1.039 29 T CA 1.653 63.741 62.100 -0.021 0.000 1.150 29 T CB -0.568 68.287 68.868 -0.023 0.000 0.864 29 T HN 0.145 nan 8.240 nan 0.000 0.427 30 V N 2.101 122.002 119.914 -0.020 0.000 2.527 30 V HA -0.201 3.920 4.120 0.002 0.000 0.255 30 V C 2.588 178.672 176.094 -0.018 0.000 1.081 30 V CA 1.605 63.892 62.300 -0.020 0.000 1.092 30 V CB -0.643 31.171 31.823 -0.015 0.000 0.673 30 V HN 0.481 nan 8.190 nan 0.000 0.470 31 E N -0.211 119.981 120.200 -0.014 0.000 2.028 31 E HA -0.156 4.195 4.350 0.002 0.000 0.190 31 E C 2.166 178.758 176.600 -0.013 0.000 0.984 31 E CA 0.989 57.383 56.400 -0.010 0.000 0.800 31 E CB -0.580 29.116 29.700 -0.007 0.000 0.758 31 E HN 0.484 nan 8.360 nan 0.000 0.448 32 L N 1.121 122.334 121.223 -0.016 0.000 2.012 32 L HA -0.172 4.169 4.340 0.002 0.000 0.210 32 L C 2.213 179.066 176.870 -0.029 0.000 1.073 32 L CA 1.435 56.263 54.840 -0.019 0.000 0.748 32 L CB -0.809 41.237 42.059 -0.022 0.000 0.891 32 L HN 0.042 nan 8.230 nan 0.000 0.431 33 L N 0.155 121.354 121.223 -0.039 0.000 1.961 33 L HA -0.226 4.115 4.340 0.002 0.000 0.210 33 L C 2.480 179.318 176.870 -0.054 0.000 1.072 33 L CA 1.775 56.579 54.840 -0.060 0.000 0.749 33 L CB -1.534 40.490 42.059 -0.058 0.000 0.889 33 L HN 0.415 nan 8.230 nan 0.000 0.432 34 N N -0.501 118.178 118.700 -0.035 0.000 2.258 34 N HA -0.239 4.501 4.740 0.002 0.000 0.187 34 N C 2.042 177.546 175.510 -0.009 0.000 1.012 34 N CA 1.006 54.043 53.050 -0.022 0.000 0.870 34 N CB -0.071 38.409 38.487 -0.013 0.000 0.977 34 N HN 0.309 nan 8.380 nan 0.000 0.434 35 R N 0.654 121.150 120.500 -0.007 0.000 2.070 35 R HA -0.088 4.253 4.340 0.002 0.000 0.233 35 R C 1.943 178.261 176.300 0.030 0.000 1.137 35 R CA 1.170 57.277 56.100 0.011 0.000 0.945 35 R CB 0.074 30.378 30.300 0.008 0.000 0.845 35 R HN 0.199 nan 8.270 nan 0.000 0.430 36 Q N 0.135 119.942 119.800 0.012 0.000 2.050 36 Q HA -0.126 4.215 4.340 0.002 0.000 0.202 36 Q C 2.304 178.344 176.000 0.066 0.000 0.980 36 Q CA 1.510 57.341 55.803 0.046 0.000 0.840 36 Q CB -0.542 28.132 28.738 -0.105 0.000 0.898 36 Q HN 0.239 nan 8.270 nan 0.000 0.424 37 V N 2.003 121.893 119.914 -0.041 0.000 2.250 37 V HA -0.304 3.817 4.120 0.002 0.000 0.250 37 V C 2.424 178.566 176.094 0.080 0.000 1.060 37 V CA 1.761 64.053 62.300 -0.014 0.000 1.030 37 V CB -0.767 31.039 31.823 -0.029 0.000 0.643 37 V HN 0.265 nan 8.190 nan 0.000 0.445 38 I N -0.185 120.422 120.570 0.062 0.000 2.118 38 I HA -0.344 3.827 4.170 0.002 0.000 0.241 38 I C 2.564 178.733 176.117 0.087 0.000 1.070 38 I CA 2.275 63.612 61.300 0.062 0.000 1.327 38 I CB -1.507 36.518 38.000 0.043 0.000 1.034 38 I HN 0.485 nan 8.210 nan 0.000 0.405 39 Q N 0.322 120.191 119.800 0.114 0.000 2.061 39 Q HA -0.235 4.106 4.340 0.002 0.000 0.204 39 Q C 2.395 178.449 176.000 0.090 0.000 0.984 39 Q CA 1.961 57.823 55.803 0.098 0.000 0.846 39 Q CB -0.149 28.665 28.738 0.125 0.000 0.902 39 Q HN 0.328 nan 8.270 nan 0.000 0.421 40 F N 0.560 120.478 119.950 -0.053 0.000 2.084 40 F HA -0.173 4.354 4.527 0.001 0.000 0.296 40 F C 2.172 177.945 175.800 -0.045 0.000 1.111 40 F CA 1.109 59.074 58.000 -0.058 0.000 1.224 40 F CB -0.464 38.520 39.000 -0.028 0.000 0.991 40 F HN 0.096 nan 8.300 nan 0.000 0.471 41 I N -0.087 120.590 120.570 0.179 0.000 2.145 41 I HA -0.373 3.798 4.170 0.002 0.000 0.244 41 I C 2.263 178.401 176.117 0.036 0.000 1.075 41 I CA 1.999 63.353 61.300 0.090 0.000 1.332 41 I CB -0.547 37.495 38.000 0.070 0.000 1.033 41 I HN 0.136 nan 8.210 nan 0.000 0.410 42 D N 0.942 121.355 120.400 0.023 0.000 2.078 42 D HA -0.205 4.436 4.640 0.002 0.000 0.193 42 D C 2.041 178.308 176.300 -0.054 0.000 0.990 42 D CA 1.126 55.124 54.000 -0.003 0.000 0.827 42 D CB -0.169 40.634 40.800 0.006 0.000 0.975 42 D HN 0.130 nan 8.370 nan 0.000 0.451 43 L N 0.594 121.744 121.223 -0.122 0.000 2.089 43 L HA -0.226 4.115 4.340 0.002 0.000 0.213 43 L C 2.310 179.068 176.870 -0.186 0.000 1.079 43 L CA 2.526 57.223 54.840 -0.238 0.000 0.758 43 L CB -1.073 40.698 42.059 -0.480 0.000 0.891 43 L HN 0.239 nan 8.230 nan 0.000 0.433 44 S N -1.229 114.403 115.700 -0.114 0.000 2.355 44 S HA -0.166 4.305 4.470 0.002 0.000 0.222 44 S C 1.971 176.512 174.600 -0.098 0.000 1.031 44 S CA 1.328 59.484 58.200 -0.072 0.000 0.993 44 S CB -0.944 62.248 63.200 -0.013 0.000 0.859 44 S HN 0.393 nan 8.310 nan 0.000 0.453 45 L N 1.470 122.653 121.223 -0.067 0.000 2.083 45 L HA -0.022 4.319 4.340 0.002 0.000 0.209 45 L C 2.535 179.332 176.870 -0.121 0.000 1.083 45 L CA 0.981 55.782 54.840 -0.065 0.000 0.752 45 L CB -0.770 41.294 42.059 0.009 0.000 0.899 45 L HN 0.292 nan 8.230 nan 0.000 0.433 46 I N -0.421 120.073 120.570 -0.127 0.000 2.208 46 I HA -0.266 3.905 4.170 0.002 0.000 0.245 46 I C 2.431 178.354 176.117 -0.324 0.000 1.097 46 I CA 1.747 62.910 61.300 -0.228 0.000 1.363 46 I CB -1.795 36.113 38.000 -0.153 0.000 1.051 46 I HN 0.314 nan 8.210 nan 0.000 0.413 47 T N 0.898 115.338 114.554 -0.189 0.000 2.746 47 T HA -0.149 4.202 4.350 0.002 0.000 0.267 47 T C 1.992 176.500 174.700 -0.319 0.000 1.039 47 T CA 1.028 63.036 62.100 -0.153 0.000 1.142 47 T CB -0.086 68.772 68.868 -0.017 0.000 0.866 47 T HN 0.151 nan 8.240 nan 0.000 0.444 48 K N 0.879 121.007 120.400 -0.453 0.000 2.097 48 K HA -0.058 4.263 4.320 0.002 0.000 0.206 48 K C 2.494 178.596 176.600 -0.831 0.000 1.049 48 K CA 1.204 56.955 56.287 -0.893 0.000 0.933 48 K CB -0.436 31.399 32.500 -1.107 0.000 0.717 48 K HN 0.292 nan 8.250 nan 0.000 0.442 49 Q N 0.778 120.364 119.800 -0.357 0.000 2.002 49 Q HA -0.111 4.230 4.340 0.002 0.000 0.204 49 Q C 1.883 177.860 176.000 -0.038 0.000 0.988 49 Q CA 2.372 58.180 55.803 0.008 0.000 0.843 49 Q CB -0.547 28.168 28.738 -0.039 0.000 0.908 49 Q HN 0.242 nan 8.270 nan 0.000 0.420 50 A N -0.339 122.318 122.820 -0.271 0.000 1.851 50 A HA -0.281 4.040 4.320 0.002 0.000 0.216 50 A C 2.037 179.477 177.584 -0.240 0.000 1.195 50 A CA 2.119 53.984 52.037 -0.286 0.000 0.622 50 A CB -1.437 17.442 19.000 -0.201 0.000 0.831 50 A HN 0.753 nan 8.150 nan 0.000 0.444 51 H N -1.309 117.580 119.070 -0.302 0.000 2.268 51 H HA -0.273 4.283 4.556 0.001 0.000 0.288 51 H C 1.920 177.293 175.328 0.074 0.000 1.088 51 H CA 2.918 58.806 56.048 -0.267 0.000 1.182 51 H CB -0.453 28.962 29.762 -0.578 0.000 1.348 51 H HN 0.622 nan 8.280 nan 0.000 0.499 52 W N 0.728 122.034 121.300 0.010 0.000 2.333 52 W HA -0.104 4.557 4.660 0.001 0.000 0.316 52 W C 0.987 177.531 176.519 0.041 0.000 1.215 52 W CA 1.133 58.493 57.345 0.025 0.000 1.278 52 W CB -0.943 28.571 29.460 0.090 0.000 1.154 52 W HN 0.346 nan 8.180 nan 0.000 0.486 53 N N 0.676 119.544 118.700 0.279 0.000 2.994 53 N HA 0.119 4.860 4.740 0.002 0.000 0.306 53 N C -0.254 175.347 175.510 0.152 0.000 1.348 53 N CA 0.218 53.406 53.050 0.231 0.000 1.109 53 N CB -0.308 38.335 38.487 0.260 0.000 1.415 53 N HN 0.203 nan 8.380 nan 0.000 0.529 54 M N -1.324 118.350 119.600 0.125 0.000 2.326 54 M HA 0.559 5.040 4.480 0.002 0.000 0.306 54 M C -0.816 175.606 176.300 0.203 0.000 1.054 54 M CA -0.726 54.666 55.300 0.154 0.000 0.922 54 M CB 2.551 35.168 32.600 0.029 0.000 1.632 54 M HN -0.209 nan 8.290 nan 0.000 0.436 55 R N 1.402 121.998 120.500 0.160 0.000 2.912 55 R HA 1.011 5.352 4.340 0.002 0.000 0.262 55 R C -0.180 176.164 176.300 0.073 0.000 1.057 55 R CA -0.396 55.689 56.100 -0.025 0.000 0.981 55 R CB 2.328 32.575 30.300 -0.088 0.000 1.201 55 R HN 1.123 nan 8.270 nan 0.000 0.484 56 G N -0.093 108.717 108.800 0.017 0.000 2.318 56 G HA2 0.206 4.167 3.960 0.002 0.000 0.367 56 G HA3 0.206 4.167 3.960 0.002 0.000 0.367 56 G C -1.503 173.450 174.900 0.089 0.000 1.260 56 G CA -0.515 44.622 45.100 0.061 0.000 1.055 56 G HN 0.720 nan 8.290 nan 0.000 0.484 57 A N -0.502 122.363 122.820 0.077 0.000 2.354 57 A HA 0.655 4.976 4.320 0.002 0.000 0.269 57 A C 1.090 178.722 177.584 0.079 0.000 1.109 57 A CA 1.313 53.390 52.037 0.067 0.000 0.800 57 A CB 0.263 19.286 19.000 0.039 0.000 1.045 57 A HN 2.502 nan 8.150 nan 0.000 0.489 58 N N -0.369 118.370 118.700 0.064 0.000 2.741 58 N HA -0.257 4.484 4.740 0.002 0.000 0.251 58 N C 0.108 175.638 175.510 0.034 0.000 1.112 58 N CA 1.492 54.557 53.050 0.025 0.000 0.750 58 N CB -1.923 36.558 38.487 -0.010 0.000 1.119 58 N HN 0.824 nan 8.380 nan 0.000 0.561 59 F N 0.455 120.390 119.950 -0.025 0.000 2.026 59 F HA -0.135 4.392 4.527 0.000 0.000 0.296 59 F C 2.077 177.870 175.800 -0.012 0.000 1.133 59 F CA 1.895 59.881 58.000 -0.024 0.000 1.188 59 F CB -0.690 38.281 39.000 -0.049 0.000 0.968 59 F HN 0.179 nan 8.300 nan 0.000 0.476 60 I N 1.423 121.644 120.570 -0.581 0.000 2.118 60 I HA -0.295 3.876 4.170 0.002 0.000 0.241 60 I C 2.543 178.431 176.117 -0.382 0.000 1.070 60 I CA 1.831 62.752 61.300 -0.631 0.000 1.327 60 I CB -1.349 36.583 38.000 -0.114 0.000 1.034 60 I HN 0.346 nan 8.210 nan 0.000 0.405 61 A N -0.545 122.137 122.820 -0.231 0.000 1.873 61 A HA -0.220 4.101 4.320 0.002 0.000 0.218 61 A C 2.412 179.847 177.584 -0.248 0.000 1.193 61 A CA 2.662 54.577 52.037 -0.203 0.000 0.629 61 A CB -1.393 17.511 19.000 -0.161 0.000 0.826 61 A HN 0.358 nan 8.150 nan 0.000 0.447 62 V N -0.359 119.411 119.914 -0.240 0.000 2.379 62 V HA -0.240 3.881 4.120 0.002 0.000 0.245 62 V C 2.467 178.407 176.094 -0.257 0.000 1.044 62 V CA 1.983 64.144 62.300 -0.232 0.000 1.036 62 V CB -0.997 30.743 31.823 -0.139 0.000 0.664 62 V HN 0.811 nan 8.190 nan 0.000 0.453 63 H N 0.717 119.513 119.070 -0.456 0.000 2.321 63 H HA -0.219 4.337 4.556 0.001 0.000 0.295 63 H C 2.279 177.498 175.328 -0.183 0.000 1.102 63 H CA 2.430 58.206 56.048 -0.452 0.000 1.266 63 H CB 0.234 29.370 29.762 -1.045 0.000 1.363 63 H HN 0.581 nan 8.280 nan 0.000 0.492 64 E N 0.262 120.304 120.200 -0.263 0.000 2.046 64 E HA -0.151 4.200 4.350 0.002 0.000 0.190 64 E C 2.561 178.933 176.600 -0.380 0.000 0.982 64 E CA 0.693 56.934 56.400 -0.265 0.000 0.800 64 E CB -0.157 29.437 29.700 -0.177 0.000 0.756 64 E HN 0.441 nan 8.360 nan 0.000 0.449 65 M N 0.943 120.294 119.600 -0.415 0.000 2.108 65 M HA -0.251 4.230 4.480 0.002 0.000 0.257 65 M C 1.917 177.610 176.300 -1.011 0.000 1.071 65 M CA 1.467 56.395 55.300 -0.620 0.000 1.093 65 M CB -0.018 32.252 32.600 -0.550 0.000 1.345 65 M HN 0.092 nan 8.290 nan 0.000 0.403 66 L N 0.802 121.574 121.223 -0.752 0.000 2.017 66 L HA -0.247 4.094 4.340 0.002 0.000 0.208 66 L C 2.288 178.800 176.870 -0.597 0.000 1.073 66 L CA 1.995 56.437 54.840 -0.664 0.000 0.745 66 L CB -1.533 40.328 42.059 -0.329 0.000 0.894 66 L HN 0.399 nan 8.230 nan 0.000 0.432 67 D N -0.588 119.442 120.400 -0.617 0.000 2.158 67 D HA -0.175 4.466 4.640 0.002 0.000 0.197 67 D C 2.086 178.149 176.300 -0.395 0.000 0.995 67 D CA 1.381 55.023 54.000 -0.598 0.000 0.846 67 D CB -0.018 40.422 40.800 -0.600 0.000 0.941 67 D HN 0.386 nan 8.370 nan 0.000 0.456 68 G N -0.383 108.158 108.800 -0.432 0.000 2.418 68 G HA2 -0.252 3.709 3.960 0.002 0.000 0.217 68 G HA3 -0.252 3.709 3.960 0.002 0.000 0.217 68 G C 1.466 176.261 174.900 -0.174 0.000 1.158 68 G CA 0.413 45.335 45.100 -0.297 0.000 0.771 68 G HN 0.190 nan 8.290 nan 0.000 0.545 69 F N 0.947 120.653 119.950 -0.407 0.000 2.075 69 F HA 0.052 4.580 4.527 0.002 0.000 0.297 69 F C 2.653 178.374 175.800 -0.131 0.000 1.113 69 F CA 0.822 58.517 58.000 -0.508 0.000 1.218 69 F CB -1.089 37.576 39.000 -0.557 0.000 0.984 69 F HN 0.032 nan 8.300 nan 0.000 0.472 70 R N 0.623 121.149 120.500 0.044 0.000 2.134 70 R HA -0.223 4.118 4.340 0.002 0.000 0.248 70 R C 1.967 178.288 176.300 0.035 0.000 1.143 70 R CA 2.523 58.620 56.100 -0.006 0.000 0.957 70 R CB -1.042 29.159 30.300 -0.166 0.000 0.867 70 R HN 0.298 nan 8.270 nan 0.000 0.441 71 T N 0.719 115.275 114.554 0.004 0.000 2.684 71 T HA -0.132 4.219 4.350 0.002 0.000 0.267 71 T C 1.894 176.652 174.700 0.097 0.000 1.036 71 T CA 1.721 63.837 62.100 0.026 0.000 1.148 71 T CB -0.408 68.457 68.868 -0.005 0.000 0.863 71 T HN 0.490 nan 8.240 nan 0.000 0.436 72 A N 1.173 124.110 122.820 0.195 0.000 1.902 72 A HA -0.010 4.311 4.320 0.002 0.000 0.217 72 A C 2.207 180.014 177.584 0.372 0.000 1.181 72 A CA 1.125 53.343 52.037 0.301 0.000 0.623 72 A CB -0.811 18.564 19.000 0.626 0.000 0.818 72 A HN 0.310 nan 8.150 nan 0.000 0.443 73 L N 0.257 121.724 121.223 0.406 0.000 1.956 73 L HA -0.214 4.127 4.340 0.002 0.000 0.216 73 L C 2.460 179.529 176.870 0.331 0.000 1.073 73 L CA 1.662 56.748 54.840 0.411 0.000 0.762 73 L CB -0.843 41.355 42.059 0.232 0.000 0.889 73 L HN 0.358 nan 8.230 nan 0.000 0.433 74 I N -1.049 119.629 120.570 0.180 0.000 2.145 74 I HA -0.445 3.726 4.170 0.002 0.000 0.244 74 I C 2.872 179.027 176.117 0.063 0.000 1.075 74 I CA 1.671 63.035 61.300 0.105 0.000 1.332 74 I CB -1.715 36.316 38.000 0.052 0.000 1.033 74 I HN 0.497 nan 8.210 nan 0.000 0.410 75 C N 1.214 120.526 119.300 0.020 0.000 2.418 75 C HA -0.232 4.229 4.460 0.002 0.000 0.280 75 C C 2.945 177.862 174.990 -0.121 0.000 1.223 75 C CA 1.185 60.149 59.018 -0.090 0.000 1.736 75 C CB -1.192 26.435 27.740 -0.189 0.000 2.056 75 C HN 0.478 nan 8.230 nan 0.000 0.459 76 H N 0.354 119.444 119.070 0.033 0.000 2.265 76 H HA -0.159 4.398 4.556 0.002 0.000 0.295 76 H C 2.334 177.553 175.328 -0.182 0.000 1.084 76 H CA 2.024 58.032 56.048 -0.066 0.000 1.261 76 H CB -1.246 28.504 29.762 -0.019 0.000 1.360 76 H HN 0.601 nan 8.280 nan 0.000 0.487 77 L N 0.583 121.798 121.223 -0.014 0.000 2.011 77 L HA -0.327 4.014 4.340 0.002 0.000 0.225 77 L C 2.614 179.431 176.870 -0.087 0.000 1.084 77 L CA 2.221 56.999 54.840 -0.104 0.000 0.791 77 L CB -0.562 41.558 42.059 0.101 0.000 0.898 77 L HN 0.279 nan 8.230 nan 0.000 0.440 78 A N -1.251 121.546 122.820 -0.037 0.000 1.933 78 A HA -0.184 4.137 4.320 0.002 0.000 0.218 78 A C 2.170 179.722 177.584 -0.054 0.000 1.175 78 A CA 2.152 54.167 52.037 -0.038 0.000 0.628 78 A CB -1.036 17.949 19.000 -0.024 0.000 0.814 78 A HN 0.612 nan 8.150 nan 0.000 0.444 79 T N 0.213 114.729 114.554 -0.064 0.000 2.746 79 T HA -0.172 4.179 4.350 0.002 0.000 0.267 79 T C 1.958 176.614 174.700 -0.073 0.000 1.039 79 T CA 1.848 63.911 62.100 -0.061 0.000 1.142 79 T CB -0.327 68.508 68.868 -0.054 0.000 0.866 79 T HN 0.467 nan 8.240 nan 0.000 0.444 80 M N 0.957 120.491 119.600 -0.110 0.000 2.067 80 M HA -0.050 4.431 4.480 0.002 0.000 0.260 80 M C 2.915 179.161 176.300 -0.091 0.000 1.069 80 M CA 1.664 56.888 55.300 -0.127 0.000 1.117 80 M CB -0.610 31.859 32.600 -0.217 0.000 1.334 80 M HN 0.310 nan 8.290 nan 0.000 0.407 81 A N 0.687 123.458 122.820 -0.083 0.000 1.903 81 A HA -0.246 4.075 4.320 0.002 0.000 0.219 81 A C 1.944 179.501 177.584 -0.044 0.000 1.191 81 A CA 2.223 54.228 52.037 -0.054 0.000 0.638 81 A CB -0.944 18.032 19.000 -0.040 0.000 0.823 81 A HN 0.601 nan 8.150 nan 0.000 0.451 82 E N -1.233 118.941 120.200 -0.044 0.000 2.077 82 E HA -0.237 4.114 4.350 0.002 0.000 0.193 82 E C 2.289 178.865 176.600 -0.040 0.000 0.989 82 E CA 1.189 57.567 56.400 -0.038 0.000 0.800 82 E CB -0.210 29.469 29.700 -0.036 0.000 0.746 82 E HN 0.465 nan 8.360 nan 0.000 0.452 83 R N 1.584 122.056 120.500 -0.046 0.000 2.096 83 R HA -0.174 4.167 4.340 0.002 0.000 0.240 83 R C 2.053 178.328 176.300 -0.042 0.000 1.139 83 R CA 1.944 58.017 56.100 -0.045 0.000 0.952 83 R CB -0.982 29.287 30.300 -0.051 0.000 0.854 83 R HN 0.168 nan 8.270 nan 0.000 0.436 84 A N -0.214 122.580 122.820 -0.042 0.000 1.849 84 A HA -0.164 4.157 4.320 0.002 0.000 0.217 84 A C 2.400 179.965 177.584 -0.031 0.000 1.202 84 A CA 2.257 54.273 52.037 -0.035 0.000 0.629 84 A CB -1.123 17.856 19.000 -0.034 0.000 0.834 84 A HN 0.190 nan 8.150 nan 0.000 0.447 85 V N 0.168 120.064 119.914 -0.030 0.000 2.370 85 V HA -0.386 3.735 4.120 0.002 0.000 0.252 85 V C 2.609 178.683 176.094 -0.033 0.000 1.068 85 V CA 2.453 64.737 62.300 -0.027 0.000 1.061 85 V CB -1.142 30.666 31.823 -0.024 0.000 0.656 85 V HN 0.667 nan 8.190 nan 0.000 0.455 86 Q N -0.569 119.208 119.800 -0.038 0.000 2.167 86 Q HA -0.032 4.309 4.340 0.002 0.000 0.202 86 Q C 1.881 177.850 176.000 -0.051 0.000 0.970 86 Q CA 1.061 56.837 55.803 -0.046 0.000 0.855 86 Q CB -0.127 28.585 28.738 -0.043 0.000 0.911 86 Q HN 0.548 nan 8.270 nan 0.000 0.438 87 L N -0.413 120.784 121.223 -0.042 0.000 2.627 87 L HA 0.151 4.492 4.340 0.002 0.000 0.232 87 L C 0.969 177.819 176.870 -0.033 0.000 1.150 87 L CA 0.349 55.165 54.840 -0.039 0.000 0.917 87 L CB -0.178 41.862 42.059 -0.032 0.000 1.104 87 L HN 0.446 nan 8.230 nan 0.000 0.445 88 G N -0.527 108.252 108.800 -0.035 0.000 2.199 88 G HA2 -0.244 3.717 3.960 0.002 0.000 0.254 88 G HA3 -0.244 3.717 3.960 0.002 0.000 0.254 88 G C 0.654 175.547 174.900 -0.011 0.000 0.982 88 G CA -0.092 44.994 45.100 -0.022 0.000 0.632 88 G HN 0.520 nan 8.290 nan 0.000 0.529 89 G N -1.154 107.637 108.800 -0.015 0.000 2.553 89 G HA2 0.565 4.526 3.960 0.002 0.000 0.278 89 G HA3 0.565 4.526 3.960 0.002 0.000 0.278 89 G C -0.370 174.525 174.900 -0.009 0.000 1.349 89 G CA 0.276 45.369 45.100 -0.011 0.000 1.037 89 G HN 1.046 nan 8.290 nan 0.000 0.508 90 V N 0.474 120.383 119.914 -0.007 0.000 2.447 90 V HA 0.556 4.677 4.120 0.002 0.000 0.292 90 V C 0.494 176.584 176.094 -0.007 0.000 1.021 90 V CA -0.767 61.529 62.300 -0.005 0.000 0.850 90 V CB 1.047 32.870 31.823 -0.000 0.000 1.005 90 V HN 1.073 nan 8.190 nan 0.000 0.426 91 A N 6.849 129.664 122.820 -0.010 0.000 2.492 91 A HA 0.609 4.930 4.320 0.002 0.000 0.254 91 A C -0.314 177.268 177.584 -0.004 0.000 1.091 91 A CA 0.120 52.151 52.037 -0.011 0.000 0.768 91 A CB -0.098 18.893 19.000 -0.015 0.000 1.028 91 A HN 0.808 nan 8.150 nan 0.000 0.498 92 L N 3.060 124.282 121.223 -0.002 0.000 2.280 92 L HA 0.623 4.964 4.340 0.002 0.000 0.287 92 L C 0.912 177.788 176.870 0.009 0.000 1.023 92 L CA -0.127 54.716 54.840 0.005 0.000 0.819 92 L CB 1.774 43.837 42.059 0.006 0.000 1.212 92 L HN 0.843 nan 8.230 nan 0.000 0.420 93 G N 0.813 109.620 108.800 0.013 0.000 5.021 93 G HA2 0.150 4.111 3.960 0.002 0.000 0.254 93 G HA3 0.150 4.111 3.960 0.002 0.000 0.254 93 G C 0.103 175.016 174.900 0.022 0.000 0.932 93 G CA -0.103 45.008 45.100 0.019 0.000 0.743 93 G HN 0.519 nan 8.290 nan 0.000 0.441 94 T N -2.765 111.802 114.554 0.021 0.000 2.918 94 T HA 0.411 4.762 4.350 0.002 0.000 0.283 94 T C 1.659 176.375 174.700 0.027 0.000 1.001 94 T CA 0.395 62.509 62.100 0.023 0.000 1.041 94 T CB 1.675 70.555 68.868 0.020 0.000 1.028 94 T HN -0.101 nan 8.240 nan 0.000 0.511 95 T N 1.891 116.463 114.554 0.029 0.000 2.653 95 T HA -0.224 4.127 4.350 0.002 0.000 0.268 95 T C 2.268 176.986 174.700 0.030 0.000 1.035 95 T CA 1.911 64.031 62.100 0.033 0.000 1.154 95 T CB -0.415 68.474 68.868 0.035 0.000 0.862 95 T HN 0.782 nan 8.240 nan 0.000 0.441 96 Q N 1.192 121.008 119.800 0.026 0.000 2.014 96 Q HA -0.108 4.233 4.340 0.002 0.000 0.207 96 Q C 2.552 178.565 176.000 0.023 0.000 0.993 96 Q CA 1.444 57.261 55.803 0.023 0.000 0.850 96 Q CB -1.562 27.188 28.738 0.020 0.000 0.916 96 Q HN 0.473 nan 8.270 nan 0.000 0.417 97 V N 1.776 121.703 119.914 0.021 0.000 2.392 97 V HA -0.245 3.876 4.120 0.002 0.000 0.249 97 V C 2.562 178.670 176.094 0.023 0.000 1.059 97 V CA 1.478 63.790 62.300 0.020 0.000 1.051 97 V CB -0.617 31.217 31.823 0.018 0.000 0.658 97 V HN 0.232 nan 8.190 nan 0.000 0.455 98 I N 0.831 121.417 120.570 0.027 0.000 2.072 98 I HA -0.233 3.938 4.170 0.002 0.000 0.235 98 I C 2.499 178.635 176.117 0.030 0.000 1.058 98 I CA 1.892 63.210 61.300 0.031 0.000 1.320 98 I CB -1.810 36.211 38.000 0.035 0.000 1.047 98 I HN 0.450 nan 8.210 nan 0.000 0.397 99 N N 0.839 119.558 118.700 0.032 0.000 2.247 99 N HA -0.221 4.520 4.740 0.002 0.000 0.189 99 N C 1.919 177.446 175.510 0.028 0.000 1.009 99 N CA 1.939 55.009 53.050 0.033 0.000 0.872 99 N CB 0.134 38.641 38.487 0.034 0.000 0.980 99 N HN 0.385 nan 8.380 nan 0.000 0.436 100 S N 0.401 116.115 115.700 0.025 0.000 2.317 100 S HA 0.032 4.503 4.470 0.002 0.000 0.212 100 S C 1.525 176.137 174.600 0.020 0.000 1.030 100 S CA 0.793 59.006 58.200 0.021 0.000 0.970 100 S CB -0.049 63.162 63.200 0.019 0.000 0.928 100 S HN 0.369 nan 8.310 nan 0.000 0.451 101 K N 1.243 121.655 120.400 0.020 0.000 2.444 101 K HA 0.107 4.428 4.320 0.002 0.000 0.193 101 K C 0.429 177.042 176.600 0.022 0.000 1.024 101 K CA 0.032 56.331 56.287 0.019 0.000 1.077 101 K CB -0.082 32.429 32.500 0.018 0.000 0.833 101 K HN 0.341 nan 8.250 nan 0.000 0.517 102 T N 3.385 117.953 114.554 0.024 0.000 2.831 102 T HA 0.044 4.395 4.350 0.002 0.000 0.291 102 T C -1.574 173.139 174.700 0.021 0.000 0.981 102 T CA -1.326 60.788 62.100 0.025 0.000 1.174 102 T CB 0.622 69.507 68.868 0.028 0.000 0.929 102 T HN 0.086 nan 8.240 nan 0.000 0.532 103 P HA 0.217 nan 4.420 nan 0.000 0.255 103 P C -0.374 176.934 177.300 0.013 0.000 1.357 103 P CA 0.039 63.147 63.100 0.014 0.000 0.839 103 P CB 0.091 31.798 31.700 0.011 0.000 1.356 104 L N 0.774 122.007 121.223 0.017 0.000 2.322 104 L HA 0.362 4.703 4.340 0.002 0.000 0.281 104 L C 0.713 177.607 176.870 0.041 0.000 1.014 104 L CA -1.275 53.580 54.840 0.025 0.000 0.815 104 L CB 1.778 43.848 42.059 0.018 0.000 1.247 104 L HN -0.127 nan 8.230 nan 0.000 0.421 105 K N 1.221 121.647 120.400 0.044 0.000 2.469 105 K HA 0.107 4.428 4.320 0.002 0.000 0.274 105 K C 0.279 176.920 176.600 0.069 0.000 0.983 105 K CA -0.303 56.010 56.287 0.043 0.000 0.974 105 K CB 0.497 33.014 32.500 0.029 0.000 0.913 105 K HN 0.448 nan 8.250 nan 0.000 0.493 106 S N 1.582 117.319 115.700 0.060 0.000 2.568 106 S HA -0.054 4.417 4.470 0.002 0.000 0.282 106 S C -0.816 173.852 174.600 0.114 0.000 1.338 106 S CA -0.570 57.684 58.200 0.090 0.000 1.045 106 S CB 0.077 63.316 63.200 0.065 0.000 0.873 106 S HN 0.472 nan 8.310 nan 0.000 0.516 107 Y N 4.694 125.020 120.300 0.044 0.000 2.316 107 Y HA 0.379 4.930 4.550 0.002 0.000 0.331 107 Y C -1.999 173.928 175.900 0.046 0.000 1.083 107 Y CA -2.056 56.076 58.100 0.053 0.000 1.206 107 Y CB 0.661 39.170 38.460 0.081 0.000 1.195 107 Y HN 0.562 nan 8.280 nan 0.000 0.497 108 P HA -0.073 nan 4.420 nan 0.000 0.255 108 P C -0.529 176.738 177.300 -0.056 0.000 1.173 108 P CA 0.540 63.487 63.100 -0.254 0.000 0.780 108 P CB 0.255 31.683 31.700 -0.454 0.000 0.758 109 L N 3.211 124.447 121.223 0.022 0.000 2.715 109 L HA 0.109 4.450 4.340 0.002 0.000 0.238 109 L C 0.812 177.692 176.870 0.016 0.000 1.212 109 L CA 1.009 55.895 54.840 0.076 0.000 1.017 109 L CB -0.801 41.313 42.059 0.092 0.000 1.269 109 L HN 0.348 nan 8.230 nan 0.000 0.452 110 D N -2.474 117.890 120.400 -0.061 0.000 2.453 110 D HA 0.083 4.724 4.640 0.002 0.000 0.256 110 D C 0.661 176.836 176.300 -0.209 0.000 1.152 110 D CA -0.282 53.669 54.000 -0.082 0.000 0.818 110 D CB -0.071 40.718 40.800 -0.018 0.000 1.259 110 D HN 0.195 nan 8.370 nan 0.000 0.531 111 I N -1.501 118.903 120.570 -0.276 0.000 3.004 111 I HA 0.338 4.509 4.170 0.002 0.000 0.287 111 I C 0.543 176.409 176.117 -0.419 0.000 1.144 111 I CA -0.349 60.761 61.300 -0.316 0.000 1.353 111 I CB 0.672 38.394 38.000 -0.462 0.000 1.417 111 I HN -0.087 nan 8.210 nan 0.000 0.602 112 H N 0.513 119.631 119.070 0.081 0.000 2.636 112 H HA 0.128 4.685 4.556 0.001 0.000 0.202 112 H C 0.232 175.716 175.328 0.260 0.000 0.870 112 H CA -0.251 55.941 56.048 0.240 0.000 0.943 112 H CB 0.040 29.877 29.762 0.126 0.000 1.259 112 H HN 0.656 nan 8.280 nan 0.000 0.440 113 N N 2.532 121.386 118.700 0.257 0.000 2.412 113 N HA -0.055 4.686 4.740 0.002 0.000 0.254 113 N C 1.473 177.138 175.510 0.259 0.000 1.232 113 N CA 0.224 53.395 53.050 0.201 0.000 0.880 113 N CB 1.502 40.056 38.487 0.112 0.000 1.076 113 N HN -0.113 nan 8.380 nan 0.000 0.458 114 V N 3.902 123.958 119.914 0.237 0.000 2.218 114 V HA -0.343 3.778 4.120 0.002 0.000 0.251 114 V C 2.500 178.710 176.094 0.194 0.000 1.057 114 V CA 1.833 64.270 62.300 0.228 0.000 1.022 114 V CB -0.663 31.257 31.823 0.160 0.000 0.645 114 V HN 0.711 nan 8.190 nan 0.000 0.451 115 Q N -0.480 119.394 119.800 0.124 0.000 2.118 115 Q HA -0.289 4.052 4.340 0.002 0.000 0.211 115 Q C 2.042 178.093 176.000 0.086 0.000 0.998 115 Q CA 2.249 58.105 55.803 0.088 0.000 0.872 115 Q CB -0.886 27.887 28.738 0.059 0.000 0.925 115 Q HN 0.693 nan 8.270 nan 0.000 0.414 116 D N -0.376 120.063 120.400 0.065 0.000 2.106 116 D HA -0.165 4.475 4.640 0.002 0.000 0.191 116 D C 1.913 178.212 176.300 -0.001 0.000 0.997 116 D CA 1.137 55.129 54.000 -0.013 0.000 0.834 116 D CB -0.408 40.335 40.800 -0.095 0.000 0.956 116 D HN 0.409 nan 8.370 nan 0.000 0.448 117 H N -0.168 118.970 119.070 0.114 0.000 2.319 117 H HA -0.086 4.471 4.556 0.002 0.000 0.299 117 H C 2.319 177.752 175.328 0.175 0.000 1.092 117 H CA 0.707 56.878 56.048 0.205 0.000 1.302 117 H CB -0.301 29.593 29.762 0.221 0.000 1.373 117 H HN 0.095 nan 8.280 nan 0.000 0.497 118 L N 1.239 122.602 121.223 0.233 0.000 1.990 118 L HA -0.219 4.122 4.340 0.002 0.000 0.213 118 L C 2.533 179.479 176.870 0.125 0.000 1.072 118 L CA 1.703 56.627 54.840 0.139 0.000 0.755 118 L CB -0.595 41.516 42.059 0.088 0.000 0.889 118 L HN 0.127 nan 8.230 nan 0.000 0.432 119 K N -0.866 119.595 120.400 0.101 0.000 1.991 119 K HA -0.197 4.124 4.320 0.002 0.000 0.212 119 K C 2.091 178.749 176.600 0.097 0.000 1.049 119 K CA 1.510 57.843 56.287 0.076 0.000 0.932 119 K CB -0.244 32.280 32.500 0.040 0.000 0.717 119 K HN 0.238 nan 8.250 nan 0.000 0.441 120 E N 0.931 121.190 120.200 0.098 0.000 2.070 120 E HA -0.206 4.145 4.350 0.002 0.000 0.197 120 E C 2.163 178.937 176.600 0.290 0.000 1.004 120 E CA 1.234 57.708 56.400 0.122 0.000 0.805 120 E CB -0.289 29.399 29.700 -0.020 0.000 0.744 120 E HN 0.301 nan 8.360 nan 0.000 0.451 121 L N 0.416 121.853 121.223 0.357 0.000 2.017 121 L HA -0.178 4.163 4.340 0.002 0.000 0.208 121 L C 2.649 179.688 176.870 0.282 0.000 1.073 121 L CA 1.155 56.202 54.840 0.346 0.000 0.745 121 L CB -0.668 41.523 42.059 0.220 0.000 0.894 121 L HN 0.069 nan 8.230 nan 0.000 0.432 122 A N 0.174 123.092 122.820 0.163 0.000 1.903 122 A HA -0.305 4.015 4.320 0.002 0.000 0.219 122 A C 1.909 179.587 177.584 0.157 0.000 1.191 122 A CA 2.427 54.541 52.037 0.128 0.000 0.638 122 A CB -0.697 18.359 19.000 0.092 0.000 0.823 122 A HN 0.406 nan 8.150 nan 0.000 0.451 123 D N -0.613 119.872 120.400 0.141 0.000 2.078 123 D HA -0.139 4.502 4.640 0.002 0.000 0.193 123 D C 2.307 178.679 176.300 0.120 0.000 0.990 123 D CA 1.437 55.504 54.000 0.111 0.000 0.827 123 D CB -0.407 40.444 40.800 0.084 0.000 0.975 123 D HN 0.438 nan 8.370 nan 0.000 0.451 124 R N 0.002 120.595 120.500 0.154 0.000 2.091 124 R HA -0.174 4.167 4.340 0.002 0.000 0.238 124 R C 2.427 178.757 176.300 0.050 0.000 1.136 124 R CA 0.904 57.066 56.100 0.104 0.000 0.959 124 R CB -1.127 29.255 30.300 0.136 0.000 0.856 124 R HN 0.349 nan 8.270 nan 0.000 0.437 125 Y N 1.523 121.822 120.300 -0.001 0.000 2.145 125 Y HA -0.195 4.355 4.550 0.001 0.000 0.286 125 Y C 2.789 178.657 175.900 -0.053 0.000 1.145 125 Y CA 1.433 59.504 58.100 -0.048 0.000 1.148 125 Y CB -0.672 37.771 38.460 -0.029 0.000 0.981 125 Y HN 0.159 nan 8.280 nan 0.000 0.507 126 A N 0.345 123.250 122.820 0.141 0.000 1.873 126 A HA -0.225 4.096 4.320 0.002 0.000 0.218 126 A C 2.171 179.766 177.584 0.017 0.000 1.193 126 A CA 2.048 54.127 52.037 0.069 0.000 0.629 126 A CB -0.980 18.062 19.000 0.070 0.000 0.826 126 A HN 0.371 nan 8.150 nan 0.000 0.447 127 I N 0.046 120.622 120.570 0.010 0.000 2.118 127 I HA -0.231 3.940 4.170 0.002 0.000 0.241 127 I C 2.537 178.627 176.117 -0.044 0.000 1.070 127 I CA 1.604 62.897 61.300 -0.012 0.000 1.327 127 I CB -1.634 36.359 38.000 -0.010 0.000 1.034 127 I HN 0.183 nan 8.210 nan 0.000 0.405 128 V N 1.226 121.079 119.914 -0.102 0.000 2.358 128 V HA -0.174 3.947 4.120 0.002 0.000 0.246 128 V C 2.837 178.849 176.094 -0.138 0.000 1.047 128 V CA 1.520 63.722 62.300 -0.163 0.000 1.035 128 V CB -1.270 30.332 31.823 -0.368 0.000 0.658 128 V HN 0.452 nan 8.190 nan 0.000 0.452 129 A N 0.863 123.609 122.820 -0.122 0.000 1.908 129 A HA -0.235 4.085 4.320 0.002 0.000 0.218 129 A C 2.120 179.672 177.584 -0.054 0.000 1.181 129 A CA 2.181 54.164 52.037 -0.090 0.000 0.627 129 A CB -0.633 18.343 19.000 -0.040 0.000 0.818 129 A HN 0.605 nan 8.150 nan 0.000 0.445 130 N N 0.041 118.721 118.700 -0.033 0.000 2.109 130 N HA -0.136 4.605 4.740 0.002 0.000 0.188 130 N C 1.540 177.039 175.510 -0.017 0.000 1.034 130 N CA 1.488 54.526 53.050 -0.021 0.000 0.846 130 N CB -0.612 37.869 38.487 -0.011 0.000 1.010 130 N HN 0.537 nan 8.380 nan 0.000 0.425 131 D N 1.215 121.607 120.400 -0.014 0.000 2.106 131 D HA -0.128 4.513 4.640 0.002 0.000 0.191 131 D C 1.950 178.254 176.300 0.007 0.000 0.997 131 D CA 0.709 54.708 54.000 -0.001 0.000 0.834 131 D CB -0.356 40.447 40.800 0.005 0.000 0.956 131 D HN 0.008 nan 8.370 nan 0.000 0.448 132 V N 0.670 120.596 119.914 0.020 0.000 2.343 132 V HA -0.211 3.909 4.120 0.002 0.000 0.247 132 V C 2.664 178.756 176.094 -0.005 0.000 1.051 132 V CA 2.475 64.797 62.300 0.036 0.000 1.036 132 V CB -0.485 31.400 31.823 0.103 0.000 0.654 132 V HN 0.214 nan 8.190 nan 0.000 0.451 133 R N -0.567 119.920 120.500 -0.021 0.000 2.127 133 R HA -0.223 4.118 4.340 0.002 0.000 0.238 133 R C 2.242 178.526 176.300 -0.027 0.000 1.134 133 R CA 1.947 58.027 56.100 -0.034 0.000 0.975 133 R CB -0.145 30.131 30.300 -0.040 0.000 0.865 133 R HN 0.380 nan 8.270 nan 0.000 0.447 134 K N 0.111 120.500 120.400 -0.019 0.000 2.044 134 K HA 0.125 4.446 4.320 0.002 0.000 0.204 134 K C 1.841 178.432 176.600 -0.015 0.000 1.049 134 K CA 1.324 57.601 56.287 -0.016 0.000 0.945 134 K CB -0.461 32.032 32.500 -0.011 0.000 0.724 134 K HN 0.248 nan 8.250 nan 0.000 0.440 135 A N 1.169 123.983 122.820 -0.011 0.000 2.042 135 A HA -0.210 4.111 4.320 0.002 0.000 0.222 135 A C 2.026 179.598 177.584 -0.021 0.000 1.167 135 A CA 1.596 53.625 52.037 -0.013 0.000 0.649 135 A CB -1.018 17.977 19.000 -0.008 0.000 0.809 135 A HN 0.299 nan 8.150 nan 0.000 0.457 136 I N -0.633 119.923 120.570 -0.025 0.000 2.423 136 I HA -0.213 3.958 4.170 0.002 0.000 0.254 136 I C 2.517 178.620 176.117 -0.024 0.000 1.151 136 I CA 0.937 62.219 61.300 -0.029 0.000 1.421 136 I CB -0.642 37.338 38.000 -0.033 0.000 1.079 136 I HN 0.410 nan 8.210 nan 0.000 0.431 137 G N 0.983 109.771 108.800 -0.021 0.000 2.424 137 G HA2 -0.174 3.787 3.960 0.002 0.000 0.214 137 G HA3 -0.174 3.787 3.960 0.002 0.000 0.214 137 G C 1.394 176.284 174.900 -0.017 0.000 1.202 137 G CA 0.247 45.336 45.100 -0.018 0.000 0.793 137 G HN 0.432 nan 8.290 nan 0.000 0.534 138 E N 1.028 121.219 120.200 -0.015 0.000 2.396 138 E HA 0.052 4.403 4.350 0.002 0.000 0.200 138 E C 1.434 178.024 176.600 -0.016 0.000 1.023 138 E CA 0.192 56.584 56.400 -0.014 0.000 0.857 138 E CB -0.153 29.539 29.700 -0.012 0.000 0.775 138 E HN 0.363 nan 8.360 nan 0.000 0.525 139 A N 1.816 124.625 122.820 -0.019 0.000 2.489 139 A HA -0.032 4.289 4.320 0.002 0.000 0.289 139 A C 0.820 178.392 177.584 -0.020 0.000 1.216 139 A CA 0.126 52.150 52.037 -0.022 0.000 0.883 139 A CB 0.084 19.068 19.000 -0.026 0.000 1.110 139 A HN 0.103 nan 8.150 nan 0.000 0.523 140 K N 1.577 121.967 120.400 -0.018 0.000 2.007 140 K HA -0.074 4.247 4.320 0.002 0.000 0.206 140 K C 0.450 177.040 176.600 -0.017 0.000 1.047 140 K CA 0.973 57.250 56.287 -0.016 0.000 0.937 140 K CB -0.060 32.431 32.500 -0.014 0.000 0.718 140 K HN 0.774 nan 8.250 nan 0.000 0.438 141 D N 1.485 121.873 120.400 -0.019 0.000 2.383 141 D HA -0.043 4.598 4.640 0.002 0.000 0.252 141 D C 0.423 176.710 176.300 -0.022 0.000 1.166 141 D CA 0.105 54.093 54.000 -0.020 0.000 0.879 141 D CB 0.725 41.511 40.800 -0.023 0.000 1.164 141 D HN 0.036 nan 8.370 nan 0.000 0.462 142 D N 3.391 123.779 120.400 -0.020 0.000 2.106 142 D HA -0.189 4.452 4.640 0.002 0.000 0.191 142 D C 1.027 177.314 176.300 -0.022 0.000 0.997 142 D CA 1.167 55.155 54.000 -0.020 0.000 0.834 142 D CB 0.066 40.855 40.800 -0.018 0.000 0.956 142 D HN 0.553 nan 8.370 nan 0.000 0.448 143 D N 0.514 120.900 120.400 -0.023 0.000 2.103 143 D HA -0.130 4.511 4.640 0.002 0.000 0.190 143 D C 2.112 178.394 176.300 -0.029 0.000 0.997 143 D CA 1.498 55.483 54.000 -0.025 0.000 0.833 143 D CB -0.881 39.904 40.800 -0.026 0.000 0.961 143 D HN 0.149 nan 8.370 nan 0.000 0.447 144 T N 0.674 115.209 114.554 -0.032 0.000 2.778 144 T HA -0.148 4.203 4.350 0.002 0.000 0.269 144 T C 1.909 176.585 174.700 -0.040 0.000 1.050 144 T CA 1.477 63.553 62.100 -0.039 0.000 1.137 144 T CB -0.288 68.557 68.868 -0.038 0.000 0.860 144 T HN 0.248 nan 8.240 nan 0.000 0.468 145 A N 1.533 124.333 122.820 -0.033 0.000 1.855 145 A HA -0.101 4.220 4.320 0.002 0.000 0.215 145 A C 2.062 179.625 177.584 -0.034 0.000 1.191 145 A CA 1.956 53.973 52.037 -0.033 0.000 0.613 145 A CB -0.977 18.007 19.000 -0.028 0.000 0.829 145 A HN 0.525 nan 8.150 nan 0.000 0.442 146 D N -0.064 120.318 120.400 -0.029 0.000 2.103 146 D HA -0.199 4.442 4.640 0.002 0.000 0.190 146 D C 1.752 178.037 176.300 -0.025 0.000 0.997 146 D CA 2.028 56.013 54.000 -0.025 0.000 0.833 146 D CB -0.258 40.530 40.800 -0.020 0.000 0.961 146 D HN 0.449 nan 8.370 nan 0.000 0.447 147 I N 0.004 120.558 120.570 -0.027 0.000 2.181 147 I HA -0.324 3.847 4.170 0.002 0.000 0.247 147 I C 2.344 178.435 176.117 -0.043 0.000 1.081 147 I CA 0.979 62.265 61.300 -0.024 0.000 1.340 147 I CB -0.404 37.571 38.000 -0.041 0.000 1.036 147 I HN 0.232 nan 8.210 nan 0.000 0.417 148 L N -0.326 120.859 121.223 -0.063 0.000 2.072 148 L HA -0.140 4.201 4.340 0.002 0.000 0.205 148 L C 2.634 179.456 176.870 -0.079 0.000 1.079 148 L CA 1.338 56.129 54.840 -0.082 0.000 0.752 148 L CB -0.901 41.118 42.059 -0.066 0.000 0.906 148 L HN 0.205 nan 8.230 nan 0.000 0.436 149 T N 0.220 114.738 114.554 -0.060 0.000 2.684 149 T HA -0.243 4.108 4.350 0.002 0.000 0.267 149 T C 2.043 176.698 174.700 -0.076 0.000 1.036 149 T CA 1.542 63.606 62.100 -0.060 0.000 1.148 149 T CB -0.325 68.517 68.868 -0.043 0.000 0.863 149 T HN 0.448 nan 8.240 nan 0.000 0.436 150 A N 1.463 124.253 122.820 -0.051 0.000 1.877 150 A HA 0.125 4.446 4.320 0.002 0.000 0.216 150 A C 2.664 180.158 177.584 -0.150 0.000 1.186 150 A CA 1.974 53.996 52.037 -0.024 0.000 0.620 150 A CB -1.201 17.839 19.000 0.067 0.000 0.822 150 A HN 0.522 nan 8.150 nan 0.000 0.443 151 A N -0.640 122.015 122.820 -0.276 0.000 1.858 151 A HA -0.130 4.191 4.320 0.002 0.000 0.216 151 A C 2.501 179.831 177.584 -0.424 0.000 1.190 151 A CA 2.374 53.987 52.037 -0.707 0.000 0.617 151 A CB -1.244 17.537 19.000 -0.365 0.000 0.827 151 A HN 0.693 nan 8.150 nan 0.000 0.443 152 S N -0.520 115.054 115.700 -0.210 0.000 2.369 152 S HA -0.330 4.141 4.470 0.002 0.000 0.225 152 S C 2.161 176.627 174.600 -0.224 0.000 1.043 152 S CA 2.182 60.284 58.200 -0.164 0.000 1.074 152 S CB -0.456 62.681 63.200 -0.106 0.000 0.962 152 S HN 0.549 nan 8.310 nan 0.000 0.433 153 R N 0.744 121.125 120.500 -0.198 0.000 2.159 153 R HA -0.172 4.169 4.340 0.002 0.000 0.252 153 R C 1.907 178.033 176.300 -0.289 0.000 1.144 153 R CA 2.462 58.448 56.100 -0.189 0.000 0.961 153 R CB -0.622 29.602 30.300 -0.128 0.000 0.877 153 R HN 0.488 nan 8.270 nan 0.000 0.444 154 D N -0.635 119.510 120.400 -0.426 0.000 2.084 154 D HA -0.113 4.527 4.640 0.002 0.000 0.196 154 D C 1.832 177.443 176.300 -1.149 0.000 0.985 154 D CA 0.794 54.309 54.000 -0.808 0.000 0.826 154 D CB -0.223 40.105 40.800 -0.787 0.000 0.978 154 D HN 0.075 nan 8.370 nan 0.000 0.456 155 L N 1.273 122.034 121.223 -0.769 0.000 2.021 155 L HA -0.222 4.119 4.340 0.002 0.000 0.215 155 L C 1.797 178.497 176.870 -0.282 0.000 1.074 155 L CA 1.824 56.375 54.840 -0.481 0.000 0.760 155 L CB -1.129 40.750 42.059 -0.299 0.000 0.889 155 L HN 0.058 nan 8.230 nan 0.000 0.433 156 D N -0.568 119.690 120.400 -0.237 0.000 2.097 156 D HA -0.208 4.433 4.640 0.002 0.000 0.195 156 D C 2.205 178.472 176.300 -0.055 0.000 0.989 156 D CA 1.216 55.147 54.000 -0.114 0.000 0.827 156 D CB -0.061 40.670 40.800 -0.114 0.000 0.966 156 D HN 0.269 nan 8.370 nan 0.000 0.456 157 K N -0.053 120.264 120.400 -0.139 0.000 2.063 157 K HA -0.129 4.192 4.320 0.002 0.000 0.208 157 K C 2.201 178.796 176.600 -0.008 0.000 1.048 157 K CA 0.963 57.245 56.287 -0.008 0.000 0.928 157 K CB -0.278 32.150 32.500 -0.120 0.000 0.713 157 K HN 0.192 nan 8.250 nan 0.000 0.442 158 F N 0.629 120.356 119.950 -0.372 0.000 2.075 158 F HA -0.253 4.275 4.527 0.002 0.000 0.297 158 F C 2.388 177.958 175.800 -0.383 0.000 1.113 158 F CA 0.029 57.595 58.000 -0.724 0.000 1.218 158 F CB -0.358 38.001 39.000 -1.069 0.000 0.984 158 F HN 0.112 nan 8.300 nan 0.000 0.472 159 L N 0.688 121.926 121.223 0.024 0.000 1.997 159 L HA -0.278 4.063 4.340 0.002 0.000 0.216 159 L C 2.170 179.138 176.870 0.163 0.000 1.074 159 L CA 1.957 56.837 54.840 0.066 0.000 0.763 159 L CB -1.430 40.697 42.059 0.113 0.000 0.890 159 L HN 0.386 nan 8.230 nan 0.000 0.434 160 W N -0.118 121.199 121.300 0.028 0.000 2.302 160 W HA -0.310 4.351 4.660 0.002 0.000 0.320 160 W C 2.345 179.021 176.519 0.262 0.000 1.241 160 W CA 1.990 59.397 57.345 0.103 0.000 1.264 160 W CB -1.034 28.464 29.460 0.064 0.000 1.154 160 W HN 0.215 nan 8.180 nan 0.000 0.483 161 F N 0.520 120.347 119.950 -0.204 0.000 2.134 161 F HA -0.188 4.340 4.527 0.001 0.000 0.299 161 F C 2.392 178.103 175.800 -0.149 0.000 1.097 161 F CA 1.445 59.245 58.000 -0.332 0.000 1.264 161 F CB -1.370 37.604 39.000 -0.044 0.000 1.001 161 F HN -0.081 nan 8.300 nan 0.000 0.479 162 I N -0.449 120.203 120.570 0.137 0.000 2.142 162 I HA -0.276 3.895 4.170 0.002 0.000 0.240 162 I C 2.309 178.446 176.117 0.034 0.000 1.078 162 I CA 1.386 62.713 61.300 0.044 0.000 1.343 162 I CB -0.677 37.286 38.000 -0.061 0.000 1.046 162 I HN 0.117 nan 8.210 nan 0.000 0.405 163 E N 1.034 121.274 120.200 0.067 0.000 2.023 163 E HA -0.206 4.145 4.350 0.002 0.000 0.196 163 E C 2.249 178.883 176.600 0.057 0.000 1.003 163 E CA 1.879 58.330 56.400 0.084 0.000 0.809 163 E CB -0.140 29.648 29.700 0.146 0.000 0.755 163 E HN 0.353 nan 8.360 nan 0.000 0.449 164 S N 1.081 116.801 115.700 0.034 0.000 2.461 164 S HA -0.135 4.336 4.470 0.002 0.000 0.246 164 S C 1.334 175.896 174.600 -0.062 0.000 1.007 164 S CA 0.750 58.936 58.200 -0.023 0.000 0.976 164 S CB -0.189 62.897 63.200 -0.189 0.000 0.763 164 S HN 0.246 nan 8.310 nan 0.000 0.508 165 N N 0.507 119.170 118.700 -0.063 0.000 2.299 165 N HA 0.220 4.961 4.740 0.002 0.000 0.187 165 N C -0.054 175.445 175.510 -0.018 0.000 1.099 165 N CA 0.163 53.174 53.050 -0.065 0.000 0.867 165 N CB 0.265 38.699 38.487 -0.089 0.000 0.974 165 N HN 0.409 nan 8.380 nan 0.000 0.477 166 I N 2.820 123.394 120.570 0.007 0.000 2.379 166 I HA 0.020 4.191 4.170 0.002 0.000 0.290 166 I C 0.997 177.127 176.117 0.022 0.000 1.063 166 I CA -0.368 60.947 61.300 0.024 0.000 1.351 166 I CB 0.555 38.578 38.000 0.038 0.000 1.410 166 I HN 0.063 nan 8.210 nan 0.000 0.505 167 E N 0.000 120.212 120.200 0.019 0.000 2.725 167 E HA 0.000 4.351 4.350 0.002 0.000 0.291 167 E CA 0.000 56.411 56.400 0.018 0.000 0.976 167 E CB 0.000 29.708 29.700 0.014 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440