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 1l8i_1_E 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 0.000 174.708 174.700 0.013 0.000 1.109 12 T CA 0.000 62.108 62.100 0.013 0.000 1.349 12 T CB 0.000 68.879 68.868 0.019 0.000 0.612 13 N N -0.891 117.816 118.700 0.013 0.000 2.193 13 N HA 0.353 5.095 4.740 0.002 0.000 0.210 13 N C -0.124 175.395 175.510 0.014 0.000 1.215 13 N CA -0.216 52.841 53.050 0.011 0.000 0.901 13 N CB 0.578 39.069 38.487 0.007 0.000 1.060 13 N HN 0.389 nan 8.380 nan 0.000 0.508 14 L N 1.693 122.927 121.223 0.019 0.000 2.452 14 L HA 0.237 4.578 4.340 0.002 0.000 0.267 14 L C -0.436 176.457 176.870 0.038 0.000 1.188 14 L CA -0.256 54.598 54.840 0.022 0.000 0.821 14 L CB 0.529 42.602 42.059 0.024 0.000 1.102 14 L HN -0.027 nan 8.230 nan 0.000 0.470 15 L N 2.739 123.982 121.223 0.034 0.000 2.294 15 L HA 0.288 4.629 4.340 0.002 0.000 0.283 15 L C -0.184 176.728 176.870 0.070 0.000 1.015 15 L CA -0.418 54.455 54.840 0.054 0.000 0.831 15 L CB 0.478 42.555 42.059 0.030 0.000 1.217 15 L HN 0.489 nan 8.230 nan 0.000 0.420 16 Y N 2.974 123.272 120.300 -0.003 0.000 3.119 16 Y HA -0.040 4.511 4.550 0.002 0.000 0.348 16 Y C 0.512 176.409 175.900 -0.004 0.000 1.267 16 Y CA 1.420 59.518 58.100 -0.004 0.000 1.578 16 Y CB 0.516 38.974 38.460 -0.003 0.000 1.198 16 Y HN 0.737 nan 8.280 nan 0.000 0.615 17 T N 6.428 120.359 114.554 -1.039 0.000 3.159 17 T HA 0.274 4.625 4.350 0.002 0.000 0.343 17 T C 0.098 174.315 174.700 -0.805 0.000 1.364 17 T CA -0.805 60.812 62.100 -0.804 0.000 1.102 17 T CB 0.897 69.569 68.868 -0.327 0.000 1.263 17 T HN 0.786 nan 8.240 nan 0.000 0.477 18 R N 2.186 122.338 120.500 -0.579 0.000 2.377 18 R HA 0.027 4.368 4.340 0.002 0.000 0.207 18 R C 0.928 177.135 176.300 -0.155 0.000 1.075 18 R CA 0.098 56.039 56.100 -0.264 0.000 1.035 18 R CB -0.109 30.124 30.300 -0.112 0.000 0.857 18 R HN 0.405 nan 8.270 nan 0.000 0.475 19 N N 2.877 121.472 118.700 -0.175 0.000 2.427 19 N HA -0.079 4.662 4.740 0.002 0.000 0.269 19 N C -0.725 174.737 175.510 -0.080 0.000 1.235 19 N CA 0.209 53.196 53.050 -0.105 0.000 0.934 19 N CB 0.672 39.097 38.487 -0.103 0.000 1.121 19 N HN 0.127 nan 8.380 nan 0.000 0.480 20 D N 3.174 123.545 120.400 -0.048 0.000 2.845 20 D HA 0.058 4.699 4.640 0.002 0.000 0.235 20 D C -0.369 175.919 176.300 -0.021 0.000 1.158 20 D CA -0.338 53.646 54.000 -0.026 0.000 0.990 20 D CB -0.186 40.608 40.800 -0.011 0.000 1.094 20 D HN -0.036 nan 8.370 nan 0.000 0.486 21 V N 1.477 121.376 119.914 -0.026 0.000 2.427 21 V HA 0.223 4.345 4.120 0.002 0.000 0.286 21 V C 0.618 176.705 176.094 -0.013 0.000 1.034 21 V CA -1.035 61.253 62.300 -0.020 0.000 0.893 21 V CB 1.400 33.208 31.823 -0.026 0.000 0.982 21 V HN 0.572 nan 8.190 nan 0.000 0.452 22 S N 2.505 118.200 115.700 -0.008 0.000 2.784 22 S HA -0.079 4.393 4.470 0.002 0.000 0.322 22 S C 0.755 175.353 174.600 -0.003 0.000 1.234 22 S CA -0.144 58.054 58.200 -0.003 0.000 1.064 22 S CB 0.029 63.227 63.200 -0.003 0.000 0.787 22 S HN 0.774 nan 8.310 nan 0.000 0.506 23 D N 3.129 123.531 120.400 0.003 0.000 2.172 23 D HA -0.164 4.477 4.640 0.002 0.000 0.196 23 D C 1.954 178.254 176.300 0.001 0.000 0.999 23 D CA 1.761 55.764 54.000 0.004 0.000 0.856 23 D CB -0.512 40.295 40.800 0.013 0.000 0.934 23 D HN 0.640 nan 8.370 nan 0.000 0.453 24 S N -0.263 115.437 115.700 0.000 0.000 2.359 24 S HA -0.272 4.199 4.470 0.002 0.000 0.224 24 S C 1.897 176.494 174.600 -0.005 0.000 1.035 24 S CA 1.703 59.902 58.200 -0.001 0.000 1.018 24 S CB -0.185 63.014 63.200 -0.001 0.000 0.876 24 S HN 0.190 nan 8.310 nan 0.000 0.448 25 E N 0.956 121.152 120.200 -0.007 0.000 2.007 25 E HA -0.119 4.232 4.350 0.002 0.000 0.194 25 E C 2.094 178.686 176.600 -0.013 0.000 0.999 25 E CA 1.593 57.986 56.400 -0.010 0.000 0.811 25 E CB -0.221 29.471 29.700 -0.012 0.000 0.762 25 E HN 0.519 nan 8.360 nan 0.000 0.450 26 K N 0.378 120.770 120.400 -0.013 0.000 2.013 26 K HA -0.283 4.038 4.320 0.002 0.000 0.225 26 K C 2.238 178.829 176.600 -0.014 0.000 1.056 26 K CA 2.248 58.525 56.287 -0.016 0.000 0.971 26 K CB -0.345 32.146 32.500 -0.016 0.000 0.731 26 K HN 0.052 nan 8.250 nan 0.000 0.450 27 K N 0.209 120.603 120.400 -0.009 0.000 2.127 27 K HA -0.219 4.102 4.320 0.002 0.000 0.208 27 K C 2.250 178.845 176.600 -0.009 0.000 1.047 27 K CA 1.507 57.790 56.287 -0.007 0.000 0.927 27 K CB -0.251 32.247 32.500 -0.003 0.000 0.716 27 K HN 0.268 nan 8.250 nan 0.000 0.450 28 A N 0.789 123.603 122.820 -0.010 0.000 1.855 28 A HA -0.150 4.171 4.320 0.002 0.000 0.215 28 A C 2.289 179.864 177.584 -0.015 0.000 1.191 28 A CA 2.048 54.079 52.037 -0.011 0.000 0.613 28 A CB -0.953 18.041 19.000 -0.011 0.000 0.829 28 A HN 0.253 nan 8.150 nan 0.000 0.442 29 T N -0.204 114.339 114.554 -0.018 0.000 2.708 29 T HA -0.117 4.235 4.350 0.002 0.000 0.266 29 T C 1.864 176.548 174.700 -0.026 0.000 1.037 29 T CA 1.563 63.649 62.100 -0.024 0.000 1.146 29 T CB -0.489 68.363 68.868 -0.027 0.000 0.865 29 T HN 0.122 nan 8.240 nan 0.000 0.435 30 V N 1.685 121.585 119.914 -0.023 0.000 2.453 30 V HA -0.154 3.967 4.120 0.002 0.000 0.252 30 V C 2.653 178.735 176.094 -0.020 0.000 1.068 30 V CA 1.606 63.893 62.300 -0.023 0.000 1.070 30 V CB -0.490 31.322 31.823 -0.018 0.000 0.664 30 V HN 0.452 nan 8.190 nan 0.000 0.461 31 E N -0.129 120.061 120.200 -0.016 0.000 2.112 31 E HA -0.133 4.218 4.350 0.002 0.000 0.190 31 E C 2.113 178.704 176.600 -0.014 0.000 0.979 31 E CA 0.815 57.208 56.400 -0.012 0.000 0.814 31 E CB -0.088 29.607 29.700 -0.008 0.000 0.762 31 E HN 0.470 nan 8.360 nan 0.000 0.460 32 L N 1.064 122.276 121.223 -0.019 0.000 2.046 32 L HA -0.128 4.213 4.340 0.002 0.000 0.208 32 L C 2.288 179.139 176.870 -0.032 0.000 1.077 32 L CA 1.458 56.285 54.840 -0.022 0.000 0.747 32 L CB -0.716 41.328 42.059 -0.025 0.000 0.896 32 L HN 0.113 nan 8.230 nan 0.000 0.432 33 L N -0.592 120.605 121.223 -0.042 0.000 1.988 33 L HA -0.199 4.142 4.340 0.002 0.000 0.207 33 L C 2.396 179.233 176.870 -0.055 0.000 1.071 33 L CA 1.351 56.153 54.840 -0.063 0.000 0.744 33 L CB -0.856 41.164 42.059 -0.064 0.000 0.893 33 L HN 0.333 nan 8.230 nan 0.000 0.433 34 N N 0.141 118.821 118.700 -0.034 0.000 2.192 34 N HA -0.242 4.500 4.740 0.002 0.000 0.188 34 N C 1.907 177.413 175.510 -0.007 0.000 1.013 34 N CA 1.269 54.307 53.050 -0.020 0.000 0.863 34 N CB -0.250 38.231 38.487 -0.011 0.000 0.990 34 N HN 0.278 nan 8.380 nan 0.000 0.430 35 R N 0.706 121.202 120.500 -0.006 0.000 2.081 35 R HA -0.072 4.270 4.340 0.002 0.000 0.235 35 R C 1.927 178.246 176.300 0.033 0.000 1.131 35 R CA 1.169 57.276 56.100 0.012 0.000 0.960 35 R CB 0.140 30.444 30.300 0.008 0.000 0.856 35 R HN 0.209 nan 8.270 nan 0.000 0.436 36 Q N -0.160 119.647 119.800 0.013 0.000 2.083 36 Q HA -0.086 4.255 4.340 0.002 0.000 0.198 36 Q C 2.264 178.307 176.000 0.071 0.000 0.969 36 Q CA 1.210 57.042 55.803 0.049 0.000 0.838 36 Q CB -0.312 28.355 28.738 -0.119 0.000 0.900 36 Q HN 0.227 nan 8.270 nan 0.000 0.436 37 V N 1.689 121.584 119.914 -0.032 0.000 2.282 37 V HA -0.288 3.833 4.120 0.002 0.000 0.249 37 V C 2.366 178.511 176.094 0.084 0.000 1.057 37 V CA 1.724 64.021 62.300 -0.006 0.000 1.032 37 V CB -0.638 31.169 31.823 -0.026 0.000 0.645 37 V HN 0.270 nan 8.190 nan 0.000 0.447 38 I N -0.624 119.986 120.570 0.068 0.000 2.142 38 I HA -0.329 3.843 4.170 0.002 0.000 0.240 38 I C 2.660 178.831 176.117 0.089 0.000 1.078 38 I CA 2.040 63.380 61.300 0.066 0.000 1.343 38 I CB -0.491 37.535 38.000 0.044 0.000 1.046 38 I HN 0.366 nan 8.210 nan 0.000 0.405 39 Q N 0.597 120.467 119.800 0.118 0.000 2.077 39 Q HA -0.240 4.101 4.340 0.002 0.000 0.206 39 Q C 2.255 178.304 176.000 0.081 0.000 0.989 39 Q CA 2.121 57.982 55.803 0.096 0.000 0.853 39 Q CB -0.080 28.739 28.738 0.135 0.000 0.907 39 Q HN 0.336 nan 8.270 nan 0.000 0.418 40 F N 0.357 120.275 119.950 -0.052 0.000 2.084 40 F HA -0.149 4.379 4.527 0.002 0.000 0.296 40 F C 2.152 177.927 175.800 -0.042 0.000 1.111 40 F CA 0.998 58.965 58.000 -0.055 0.000 1.224 40 F CB -0.438 38.547 39.000 -0.025 0.000 0.991 40 F HN 0.087 nan 8.300 nan 0.000 0.471 41 I N -0.044 120.633 120.570 0.178 0.000 2.185 41 I HA -0.355 3.816 4.170 0.002 0.000 0.246 41 I C 2.181 178.320 176.117 0.036 0.000 1.088 41 I CA 1.960 63.314 61.300 0.090 0.000 1.347 41 I CB -0.477 37.566 38.000 0.071 0.000 1.041 41 I HN 0.123 nan 8.210 nan 0.000 0.415 42 D N 0.794 121.208 120.400 0.023 0.000 2.117 42 D HA -0.155 4.486 4.640 0.002 0.000 0.198 42 D C 2.267 178.532 176.300 -0.060 0.000 0.982 42 D CA 0.899 54.895 54.000 -0.006 0.000 0.828 42 D CB -0.034 40.768 40.800 0.003 0.000 0.967 42 D HN 0.206 nan 8.370 nan 0.000 0.464 43 L N 0.334 121.481 121.223 -0.127 0.000 2.042 43 L HA -0.196 4.145 4.340 0.002 0.000 0.210 43 L C 2.321 179.082 176.870 -0.182 0.000 1.076 43 L CA 1.802 56.494 54.840 -0.247 0.000 0.749 43 L CB -0.541 41.220 42.059 -0.497 0.000 0.893 43 L HN 0.208 nan 8.230 nan 0.000 0.432 44 S N -0.227 115.408 115.700 -0.109 0.000 2.356 44 S HA -0.209 4.262 4.470 0.002 0.000 0.223 44 S C 1.954 176.496 174.600 -0.096 0.000 1.032 44 S CA 1.023 59.183 58.200 -0.067 0.000 1.005 44 S CB -0.829 62.365 63.200 -0.010 0.000 0.867 44 S HN 0.436 nan 8.310 nan 0.000 0.449 45 L N 0.880 122.063 121.223 -0.067 0.000 2.042 45 L HA -0.062 4.280 4.340 0.002 0.000 0.210 45 L C 2.654 179.452 176.870 -0.120 0.000 1.076 45 L CA 1.406 56.209 54.840 -0.062 0.000 0.749 45 L CB -0.673 41.387 42.059 0.001 0.000 0.893 45 L HN 0.325 nan 8.230 nan 0.000 0.432 46 I N -0.752 119.739 120.570 -0.133 0.000 2.252 46 I HA -0.258 3.913 4.170 0.002 0.000 0.245 46 I C 2.498 178.426 176.117 -0.316 0.000 1.102 46 I CA 1.412 62.567 61.300 -0.243 0.000 1.385 46 I CB -0.549 37.347 38.000 -0.174 0.000 1.064 46 I HN 0.252 nan 8.210 nan 0.000 0.414 47 T N 0.602 115.049 114.554 -0.178 0.000 2.720 47 T HA -0.174 4.177 4.350 0.002 0.000 0.268 47 T C 1.995 176.518 174.700 -0.294 0.000 1.037 47 T CA 1.149 63.172 62.100 -0.128 0.000 1.144 47 T CB -0.117 68.749 68.868 -0.002 0.000 0.864 47 T HN 0.139 nan 8.240 nan 0.000 0.444 48 K N 0.863 121.004 120.400 -0.430 0.000 2.148 48 K HA 0.020 4.341 4.320 0.002 0.000 0.204 48 K C 2.513 178.656 176.600 -0.762 0.000 1.050 48 K CA 0.777 56.572 56.287 -0.819 0.000 0.942 48 K CB -0.306 31.536 32.500 -1.096 0.000 0.724 48 K HN 0.295 nan 8.250 nan 0.000 0.446 49 Q N 0.314 119.894 119.800 -0.368 0.000 2.030 49 Q HA -0.109 4.232 4.340 0.002 0.000 0.204 49 Q C 2.051 178.021 176.000 -0.050 0.000 0.986 49 Q CA 1.867 57.640 55.803 -0.050 0.000 0.843 49 Q CB -0.313 28.349 28.738 -0.126 0.000 0.904 49 Q HN 0.272 nan 8.270 nan 0.000 0.420 50 A N 0.011 122.679 122.820 -0.253 0.000 1.883 50 A HA -0.258 4.063 4.320 0.002 0.000 0.217 50 A C 1.940 179.383 177.584 -0.235 0.000 1.186 50 A CA 2.104 53.999 52.037 -0.236 0.000 0.624 50 A CB -1.102 17.824 19.000 -0.124 0.000 0.822 50 A HN 0.617 nan 8.150 nan 0.000 0.444 51 H N -1.509 117.388 119.070 -0.289 0.000 2.267 51 H HA -0.250 4.307 4.556 0.002 0.000 0.291 51 H C 1.881 177.242 175.328 0.056 0.000 1.094 51 H CA 2.694 58.579 56.048 -0.272 0.000 1.227 51 H CB -0.359 29.065 29.762 -0.563 0.000 1.351 51 H HN 0.612 nan 8.280 nan 0.000 0.483 52 W N 0.773 122.016 121.300 -0.095 0.000 2.355 52 W HA -0.048 4.613 4.660 0.002 0.000 0.309 52 W C 1.605 178.139 176.519 0.026 0.000 1.206 52 W CA 0.985 58.301 57.345 -0.048 0.000 1.284 52 W CB -0.839 28.652 29.460 0.051 0.000 1.145 52 W HN 0.366 nan 8.180 nan 0.000 0.502 53 N N 0.481 119.354 118.700 0.288 0.000 2.370 53 N HA 0.029 4.770 4.740 0.002 0.000 0.198 53 N C 0.507 176.167 175.510 0.250 0.000 1.156 53 N CA 0.338 53.560 53.050 0.286 0.000 0.839 53 N CB -0.176 38.538 38.487 0.378 0.000 0.989 53 N HN 0.244 nan 8.380 nan 0.000 0.468 54 M N -0.421 119.222 119.600 0.072 0.000 2.359 54 M HA 0.509 4.990 4.480 0.002 0.000 0.322 54 M C -0.333 176.051 176.300 0.140 0.000 1.166 54 M CA -0.303 55.083 55.300 0.143 0.000 1.067 54 M CB 1.508 34.150 32.600 0.070 0.000 1.523 54 M HN -0.253 nan 8.290 nan 0.000 0.467 55 R N 0.242 120.829 120.500 0.145 0.000 2.710 55 R HA 0.858 5.199 4.340 0.002 0.000 0.270 55 R C -0.717 175.618 176.300 0.059 0.000 1.021 55 R CA -0.249 55.809 56.100 -0.069 0.000 0.889 55 R CB 2.373 32.614 30.300 -0.097 0.000 1.243 55 R HN 1.180 nan 8.270 nan 0.000 0.464 56 G N 0.356 109.163 108.800 0.011 0.000 2.422 56 G HA2 0.227 4.188 3.960 0.002 0.000 0.607 56 G HA3 0.227 4.188 3.960 0.002 0.000 0.607 56 G C -1.025 173.938 174.900 0.104 0.000 1.270 56 G CA -0.611 44.525 45.100 0.061 0.000 0.992 56 G HN 0.779 nan 8.290 nan 0.000 0.499 57 A N -0.314 122.552 122.820 0.076 0.000 2.561 57 A HA 0.480 4.801 4.320 0.002 0.000 0.234 57 A C 1.414 179.048 177.584 0.083 0.000 1.055 57 A CA 1.733 53.811 52.037 0.067 0.000 0.756 57 A CB -0.442 18.582 19.000 0.041 0.000 0.986 57 A HN 2.359 nan 8.150 nan 0.000 0.505 58 N N 0.166 118.903 118.700 0.062 0.000 2.708 58 N HA -0.251 4.491 4.740 0.002 0.000 0.251 58 N C 0.525 176.058 175.510 0.039 0.000 1.123 58 N CA 0.846 53.911 53.050 0.024 0.000 0.739 58 N CB -1.093 37.389 38.487 -0.008 0.000 1.113 58 N HN 0.793 nan 8.380 nan 0.000 0.561 59 F N 0.979 120.917 119.950 -0.021 0.000 1.997 59 F HA -0.243 4.285 4.527 0.002 0.000 0.296 59 F C 2.242 178.033 175.800 -0.015 0.000 1.160 59 F CA 2.025 60.013 58.000 -0.020 0.000 1.176 59 F CB -0.576 38.398 39.000 -0.043 0.000 0.964 59 F HN 0.173 nan 8.300 nan 0.000 0.484 60 I N 1.412 121.619 120.570 -0.605 0.000 2.091 60 I HA -0.359 3.812 4.170 0.002 0.000 0.240 60 I C 2.501 178.381 176.117 -0.396 0.000 1.046 60 I CA 2.018 62.917 61.300 -0.668 0.000 1.306 60 I CB -1.322 36.554 38.000 -0.207 0.000 1.018 60 I HN 0.372 nan 8.210 nan 0.000 0.404 61 A N -0.568 122.108 122.820 -0.240 0.000 1.892 61 A HA -0.214 4.107 4.320 0.002 0.000 0.218 61 A C 2.382 179.821 177.584 -0.242 0.000 1.188 61 A CA 2.622 54.535 52.037 -0.205 0.000 0.631 61 A CB -1.389 17.512 19.000 -0.165 0.000 0.822 61 A HN 0.399 nan 8.150 nan 0.000 0.447 62 V N -0.303 119.472 119.914 -0.233 0.000 2.307 62 V HA -0.264 3.857 4.120 0.002 0.000 0.245 62 V C 2.492 178.442 176.094 -0.239 0.000 1.045 62 V CA 2.054 64.224 62.300 -0.218 0.000 1.024 62 V CB -1.068 30.682 31.823 -0.122 0.000 0.651 62 V HN 0.815 nan 8.190 nan 0.000 0.449 63 H N 0.829 119.650 119.070 -0.416 0.000 2.289 63 H HA -0.233 4.324 4.556 0.002 0.000 0.294 63 H C 2.316 177.538 175.328 -0.175 0.000 1.095 63 H CA 2.524 58.351 56.048 -0.368 0.000 1.256 63 H CB 0.110 29.332 29.762 -0.900 0.000 1.359 63 H HN 0.570 nan 8.280 nan 0.000 0.487 64 E N 0.165 120.242 120.200 -0.204 0.000 2.072 64 E HA -0.160 4.191 4.350 0.002 0.000 0.191 64 E C 2.555 178.935 176.600 -0.367 0.000 0.985 64 E CA 0.810 57.068 56.400 -0.235 0.000 0.801 64 E CB -0.128 29.483 29.700 -0.149 0.000 0.750 64 E HN 0.478 nan 8.360 nan 0.000 0.452 65 M N 0.924 120.278 119.600 -0.409 0.000 2.106 65 M HA -0.207 4.275 4.480 0.002 0.000 0.259 65 M C 1.782 177.494 176.300 -0.980 0.000 1.068 65 M CA 1.310 56.241 55.300 -0.615 0.000 1.100 65 M CB 0.059 32.322 32.600 -0.562 0.000 1.351 65 M HN 0.105 nan 8.290 nan 0.000 0.404 66 L N 0.535 121.319 121.223 -0.733 0.000 2.042 66 L HA -0.250 4.091 4.340 0.002 0.000 0.210 66 L C 2.170 178.673 176.870 -0.611 0.000 1.076 66 L CA 1.851 56.298 54.840 -0.654 0.000 0.749 66 L CB -1.961 39.891 42.059 -0.344 0.000 0.893 66 L HN 0.373 nan 8.230 nan 0.000 0.432 67 D N -0.188 119.831 120.400 -0.635 0.000 2.116 67 D HA -0.164 4.477 4.640 0.002 0.000 0.193 67 D C 2.100 178.168 176.300 -0.387 0.000 0.998 67 D CA 1.515 55.180 54.000 -0.559 0.000 0.836 67 D CB -0.099 40.398 40.800 -0.505 0.000 0.951 67 D HN 0.364 nan 8.370 nan 0.000 0.449 68 G N 0.404 108.944 108.800 -0.433 0.000 2.529 68 G HA2 -0.299 3.662 3.960 0.002 0.000 0.219 68 G HA3 -0.299 3.662 3.960 0.002 0.000 0.219 68 G C 1.465 176.242 174.900 -0.205 0.000 1.177 68 G CA 0.786 45.696 45.100 -0.317 0.000 0.773 68 G HN 0.178 nan 8.290 nan 0.000 0.573 69 F N 0.873 120.561 119.950 -0.437 0.000 2.095 69 F HA -0.012 4.516 4.527 0.002 0.000 0.298 69 F C 2.656 178.370 175.800 -0.143 0.000 1.104 69 F CA 1.074 58.739 58.000 -0.559 0.000 1.232 69 F CB -1.171 37.486 39.000 -0.573 0.000 0.987 69 F HN 0.091 nan 8.300 nan 0.000 0.475 70 R N 0.089 120.608 120.500 0.032 0.000 2.113 70 R HA -0.196 4.145 4.340 0.002 0.000 0.244 70 R C 2.113 178.432 176.300 0.031 0.000 1.142 70 R CA 2.291 58.390 56.100 -0.002 0.000 0.953 70 R CB -0.633 29.579 30.300 -0.147 0.000 0.860 70 R HN 0.253 nan 8.270 nan 0.000 0.438 71 T N 0.461 115.013 114.554 -0.004 0.000 2.652 71 T HA -0.163 4.189 4.350 0.002 0.000 0.267 71 T C 1.787 176.533 174.700 0.076 0.000 1.039 71 T CA 1.615 63.724 62.100 0.016 0.000 1.153 71 T CB -0.345 68.515 68.868 -0.013 0.000 0.863 71 T HN 0.509 nan 8.240 nan 0.000 0.428 72 A N 0.960 123.878 122.820 0.163 0.000 1.933 72 A HA 0.007 4.329 4.320 0.002 0.000 0.218 72 A C 2.199 179.962 177.584 0.297 0.000 1.175 72 A CA 1.078 53.253 52.037 0.230 0.000 0.628 72 A CB -0.752 18.558 19.000 0.516 0.000 0.814 72 A HN 0.329 nan 8.150 nan 0.000 0.444 73 L N 0.040 121.494 121.223 0.385 0.000 1.989 73 L HA -0.172 4.170 4.340 0.002 0.000 0.211 73 L C 2.423 179.482 176.870 0.315 0.000 1.071 73 L CA 1.715 56.804 54.840 0.415 0.000 0.749 73 L CB -0.758 41.458 42.059 0.262 0.000 0.890 73 L HN 0.434 nan 8.230 nan 0.000 0.431 74 I N -1.750 118.922 120.570 0.170 0.000 2.286 74 I HA -0.386 3.785 4.170 0.002 0.000 0.248 74 I C 2.799 178.950 176.117 0.058 0.000 1.115 74 I CA 1.223 62.584 61.300 0.101 0.000 1.392 74 I CB -0.534 37.498 38.000 0.052 0.000 1.065 74 I HN 0.461 nan 8.210 nan 0.000 0.418 75 C N 0.910 120.217 119.300 0.012 0.000 2.432 75 C HA -0.199 4.262 4.460 0.002 0.000 0.277 75 C C 2.949 177.879 174.990 -0.100 0.000 1.249 75 C CA 1.147 60.116 59.018 -0.081 0.000 1.725 75 C CB -1.143 26.496 27.740 -0.169 0.000 2.028 75 C HN 0.467 nan 8.230 nan 0.000 0.477 76 H N 0.376 119.470 119.070 0.040 0.000 2.293 76 H HA -0.108 4.450 4.556 0.002 0.000 0.300 76 H C 2.344 177.579 175.328 -0.154 0.000 1.082 76 H CA 1.955 57.973 56.048 -0.050 0.000 1.308 76 H CB -1.122 28.638 29.762 -0.004 0.000 1.375 76 H HN 0.571 nan 8.280 nan 0.000 0.495 77 L N 0.595 121.834 121.223 0.027 0.000 1.976 77 L HA -0.312 4.029 4.340 0.002 0.000 0.223 77 L C 2.649 179.483 176.870 -0.061 0.000 1.081 77 L CA 2.150 56.952 54.840 -0.063 0.000 0.784 77 L CB -0.585 41.532 42.059 0.098 0.000 0.896 77 L HN 0.265 nan 8.230 nan 0.000 0.438 78 A N -1.159 121.649 122.820 -0.019 0.000 1.908 78 A HA -0.232 4.089 4.320 0.002 0.000 0.218 78 A C 2.194 179.755 177.584 -0.039 0.000 1.181 78 A CA 2.429 54.451 52.037 -0.024 0.000 0.627 78 A CB -1.209 17.783 19.000 -0.014 0.000 0.818 78 A HN 0.621 nan 8.150 nan 0.000 0.445 79 T N 0.203 114.731 114.554 -0.044 0.000 2.720 79 T HA -0.193 4.158 4.350 0.002 0.000 0.268 79 T C 1.940 176.605 174.700 -0.058 0.000 1.037 79 T CA 1.874 63.948 62.100 -0.044 0.000 1.144 79 T CB -0.340 68.509 68.868 -0.031 0.000 0.864 79 T HN 0.482 nan 8.240 nan 0.000 0.444 80 M N 0.896 120.441 119.600 -0.091 0.000 2.077 80 M HA -0.026 4.455 4.480 0.002 0.000 0.261 80 M C 2.937 179.187 176.300 -0.082 0.000 1.070 80 M CA 1.631 56.863 55.300 -0.114 0.000 1.125 80 M CB -0.597 31.882 32.600 -0.202 0.000 1.339 80 M HN 0.303 nan 8.290 nan 0.000 0.409 81 A N 0.505 123.282 122.820 -0.072 0.000 1.917 81 A HA -0.222 4.099 4.320 0.002 0.000 0.219 81 A C 1.928 179.489 177.584 -0.039 0.000 1.182 81 A CA 2.042 54.050 52.037 -0.048 0.000 0.633 81 A CB -0.845 18.135 19.000 -0.033 0.000 0.819 81 A HN 0.575 nan 8.150 nan 0.000 0.448 82 E N -1.222 118.955 120.200 -0.038 0.000 2.110 82 E HA -0.222 4.129 4.350 0.002 0.000 0.193 82 E C 2.301 178.880 176.600 -0.036 0.000 0.988 82 E CA 1.208 57.588 56.400 -0.033 0.000 0.804 82 E CB -0.128 29.554 29.700 -0.030 0.000 0.745 82 E HN 0.471 nan 8.360 nan 0.000 0.458 83 R N 1.248 121.723 120.500 -0.042 0.000 2.081 83 R HA -0.087 4.254 4.340 0.002 0.000 0.235 83 R C 1.978 178.254 176.300 -0.041 0.000 1.131 83 R CA 1.645 57.720 56.100 -0.042 0.000 0.960 83 R CB -0.717 29.554 30.300 -0.048 0.000 0.856 83 R HN 0.144 nan 8.270 nan 0.000 0.436 84 A N -0.293 122.503 122.820 -0.041 0.000 1.877 84 A HA -0.109 4.212 4.320 0.002 0.000 0.216 84 A C 2.326 179.891 177.584 -0.031 0.000 1.186 84 A CA 1.868 53.884 52.037 -0.035 0.000 0.620 84 A CB -0.822 18.157 19.000 -0.034 0.000 0.822 84 A HN 0.178 nan 8.150 nan 0.000 0.443 85 V N 0.016 119.913 119.914 -0.029 0.000 2.490 85 V HA -0.309 3.812 4.120 0.002 0.000 0.250 85 V C 2.573 178.647 176.094 -0.032 0.000 1.061 85 V CA 2.195 64.479 62.300 -0.026 0.000 1.064 85 V CB -0.949 30.861 31.823 -0.022 0.000 0.670 85 V HN 0.647 nan 8.190 nan 0.000 0.461 86 Q N -0.361 119.417 119.800 -0.037 0.000 2.170 86 Q HA -0.062 4.279 4.340 0.002 0.000 0.203 86 Q C 1.864 177.833 176.000 -0.052 0.000 0.976 86 Q CA 1.162 56.939 55.803 -0.044 0.000 0.858 86 Q CB -0.132 28.581 28.738 -0.042 0.000 0.907 86 Q HN 0.535 nan 8.270 nan 0.000 0.433 87 L N -0.539 120.657 121.223 -0.045 0.000 2.627 87 L HA 0.160 4.501 4.340 0.002 0.000 0.232 87 L C 0.911 177.757 176.870 -0.041 0.000 1.150 87 L CA 0.334 55.147 54.840 -0.045 0.000 0.917 87 L CB -0.125 41.912 42.059 -0.036 0.000 1.104 87 L HN 0.430 nan 8.230 nan 0.000 0.445 88 G N -0.447 108.328 108.800 -0.041 0.000 2.157 88 G HA2 -0.219 3.742 3.960 0.002 0.000 0.239 88 G HA3 -0.219 3.742 3.960 0.002 0.000 0.239 88 G C 0.535 175.427 174.900 -0.015 0.000 0.982 88 G CA -0.144 44.939 45.100 -0.029 0.000 0.650 88 G HN 0.516 nan 8.290 nan 0.000 0.527 89 G N -1.344 107.445 108.800 -0.017 0.000 2.525 89 G HA2 0.627 4.589 3.960 0.002 0.000 0.287 89 G HA3 0.627 4.589 3.960 0.002 0.000 0.287 89 G C -0.442 174.452 174.900 -0.009 0.000 1.350 89 G CA 0.053 45.145 45.100 -0.012 0.000 1.039 89 G HN 0.985 nan 8.290 nan 0.000 0.513 90 V N 0.699 120.609 119.914 -0.007 0.000 2.409 90 V HA 0.558 4.679 4.120 0.002 0.000 0.290 90 V C 0.549 176.640 176.094 -0.006 0.000 1.017 90 V CA -0.830 61.467 62.300 -0.004 0.000 0.841 90 V CB 0.849 32.672 31.823 0.000 0.000 1.003 90 V HN 1.049 nan 8.190 nan 0.000 0.426 91 A N 6.588 129.403 122.820 -0.008 0.000 2.520 91 A HA 0.581 4.902 4.320 0.002 0.000 0.245 91 A C -0.306 177.276 177.584 -0.002 0.000 1.072 91 A CA 0.184 52.215 52.037 -0.010 0.000 0.761 91 A CB -0.043 18.950 19.000 -0.013 0.000 1.004 91 A HN 0.814 nan 8.150 nan 0.000 0.499 92 L N 3.203 124.425 121.223 -0.001 0.000 2.294 92 L HA 0.579 4.920 4.340 0.002 0.000 0.283 92 L C 0.970 177.846 176.870 0.011 0.000 1.015 92 L CA -0.073 54.771 54.840 0.006 0.000 0.831 92 L CB 1.756 43.819 42.059 0.007 0.000 1.217 92 L HN 0.874 nan 8.230 nan 0.000 0.420 93 G N 0.647 109.455 108.800 0.014 0.000 4.530 93 G HA2 0.090 4.051 3.960 0.002 0.000 0.284 93 G HA3 0.090 4.051 3.960 0.002 0.000 0.284 93 G C 0.273 175.187 174.900 0.024 0.000 1.008 93 G CA -0.046 45.066 45.100 0.021 0.000 0.770 93 G HN 0.498 nan 8.290 nan 0.000 0.424 94 T N -2.888 111.679 114.554 0.022 0.000 2.910 94 T HA 0.324 4.675 4.350 0.002 0.000 0.293 94 T C 1.512 176.228 174.700 0.027 0.000 1.015 94 T CA 0.596 62.710 62.100 0.023 0.000 1.094 94 T CB 1.932 70.812 68.868 0.020 0.000 0.968 94 T HN -0.046 nan 8.240 nan 0.000 0.521 95 T N 1.203 115.775 114.554 0.030 0.000 2.737 95 T HA -0.195 4.156 4.350 0.002 0.000 0.269 95 T C 1.947 176.665 174.700 0.030 0.000 1.040 95 T CA 1.883 64.003 62.100 0.033 0.000 1.142 95 T CB -0.482 68.407 68.868 0.036 0.000 0.861 95 T HN 0.702 nan 8.240 nan 0.000 0.456 96 Q N 0.600 120.416 119.800 0.026 0.000 2.020 96 Q HA -0.052 4.289 4.340 0.002 0.000 0.202 96 Q C 2.540 178.553 176.000 0.023 0.000 0.982 96 Q CA 1.383 57.200 55.803 0.024 0.000 0.838 96 Q CB -1.289 27.461 28.738 0.020 0.000 0.899 96 Q HN 0.507 nan 8.270 nan 0.000 0.423 97 V N 1.924 121.851 119.914 0.022 0.000 2.343 97 V HA -0.233 3.888 4.120 0.002 0.000 0.247 97 V C 2.514 178.622 176.094 0.024 0.000 1.051 97 V CA 1.356 63.668 62.300 0.021 0.000 1.036 97 V CB -0.582 31.252 31.823 0.019 0.000 0.654 97 V HN 0.238 nan 8.190 nan 0.000 0.451 98 I N 0.746 121.332 120.570 0.027 0.000 2.127 98 I HA -0.250 3.921 4.170 0.002 0.000 0.241 98 I C 2.401 178.537 176.117 0.030 0.000 1.075 98 I CA 2.105 63.423 61.300 0.031 0.000 1.334 98 I CB -1.770 36.251 38.000 0.035 0.000 1.040 98 I HN 0.429 nan 8.210 nan 0.000 0.405 99 N N 1.248 119.967 118.700 0.031 0.000 2.037 99 N HA -0.238 4.503 4.740 0.002 0.000 0.196 99 N C 2.048 177.574 175.510 0.028 0.000 1.034 99 N CA 2.811 55.880 53.050 0.032 0.000 0.861 99 N CB -0.111 38.395 38.487 0.031 0.000 1.039 99 N HN 0.474 nan 8.380 nan 0.000 0.427 100 S N -0.777 114.938 115.700 0.024 0.000 2.348 100 S HA 0.034 4.505 4.470 0.002 0.000 0.219 100 S C 1.322 175.935 174.600 0.020 0.000 1.033 100 S CA 0.572 58.785 58.200 0.021 0.000 0.974 100 S CB -0.252 62.959 63.200 0.018 0.000 0.868 100 S HN 0.243 nan 8.310 nan 0.000 0.459 101 K N 2.079 122.491 120.400 0.020 0.000 2.551 101 K HA 0.160 4.481 4.320 0.002 0.000 0.204 101 K C 0.285 176.899 176.600 0.022 0.000 1.033 101 K CA 0.067 56.366 56.287 0.019 0.000 1.187 101 K CB -0.023 32.488 32.500 0.018 0.000 0.900 101 K HN 0.431 nan 8.250 nan 0.000 0.499 102 T N 2.044 116.612 114.554 0.024 0.000 2.845 102 T HA 0.228 4.580 4.350 0.002 0.000 0.288 102 T C -1.741 172.971 174.700 0.021 0.000 0.980 102 T CA -1.682 60.432 62.100 0.024 0.000 1.071 102 T CB 1.210 70.094 68.868 0.027 0.000 0.941 102 T HN 0.047 nan 8.240 nan 0.000 0.487 103 P HA 0.275 nan 4.420 nan 0.000 0.262 103 P C -0.370 176.938 177.300 0.013 0.000 1.304 103 P CA -0.048 63.060 63.100 0.013 0.000 0.859 103 P CB 0.175 31.881 31.700 0.010 0.000 1.310 104 L N 0.763 121.995 121.223 0.016 0.000 2.272 104 L HA 0.361 4.702 4.340 0.002 0.000 0.289 104 L C 0.830 177.726 176.870 0.044 0.000 1.032 104 L CA -0.975 53.881 54.840 0.026 0.000 0.810 104 L CB 1.497 43.567 42.059 0.018 0.000 1.205 104 L HN -0.127 nan 8.230 nan 0.000 0.422 105 K N 2.782 123.208 120.400 0.044 0.000 2.511 105 K HA -0.013 4.308 4.320 0.002 0.000 0.280 105 K C 0.403 177.044 176.600 0.068 0.000 1.008 105 K CA 0.006 56.319 56.287 0.043 0.000 1.050 105 K CB 0.678 33.194 32.500 0.027 0.000 0.889 105 K HN 0.606 nan 8.250 nan 0.000 0.484 106 S N 3.704 119.442 115.700 0.063 0.000 2.643 106 S HA -0.186 4.285 4.470 0.002 0.000 0.310 106 S C -0.578 174.091 174.600 0.115 0.000 1.253 106 S CA -0.050 58.204 58.200 0.090 0.000 1.047 106 S CB -0.013 63.225 63.200 0.063 0.000 0.767 106 S HN 0.466 nan 8.310 nan 0.000 0.498 107 Y N 6.749 127.075 120.300 0.043 0.000 2.335 107 Y HA 0.368 4.919 4.550 0.002 0.000 0.331 107 Y C -1.604 174.323 175.900 0.046 0.000 1.094 107 Y CA -1.938 56.194 58.100 0.052 0.000 1.253 107 Y CB 0.699 39.206 38.460 0.078 0.000 1.203 107 Y HN 0.549 nan 8.280 nan 0.000 0.508 108 P HA -0.019 nan 4.420 nan 0.000 0.264 108 P C -0.221 177.056 177.300 -0.038 0.000 1.193 108 P CA 0.440 63.415 63.100 -0.209 0.000 0.763 108 P CB 0.949 32.439 31.700 -0.350 0.000 0.810 109 L N 1.893 123.131 121.223 0.024 0.000 2.700 109 L HA 0.122 4.463 4.340 0.002 0.000 0.234 109 L C 0.731 177.606 176.870 0.009 0.000 1.156 109 L CA 0.251 55.143 54.840 0.087 0.000 0.946 109 L CB -0.326 41.799 42.059 0.110 0.000 1.216 109 L HN 0.352 nan 8.230 nan 0.000 0.493 110 D N 0.432 120.781 120.400 -0.085 0.000 2.535 110 D HA 0.135 4.776 4.640 0.002 0.000 0.229 110 D C 0.356 176.483 176.300 -0.289 0.000 1.238 110 D CA -0.212 53.714 54.000 -0.124 0.000 0.824 110 D CB -0.054 40.726 40.800 -0.033 0.000 1.045 110 D HN 0.329 nan 8.370 nan 0.000 0.500 111 I N -2.096 118.218 120.570 -0.428 0.000 2.412 111 I HA 0.487 4.658 4.170 0.002 0.000 0.296 111 I C 0.077 175.826 176.117 -0.613 0.000 0.987 111 I CA -0.758 60.266 61.300 -0.460 0.000 1.180 111 I CB 1.664 39.372 38.000 -0.487 0.000 1.340 111 I HN -0.224 nan 8.210 nan 0.000 0.455 112 H N 3.023 122.095 119.070 0.004 0.000 3.205 112 H HA 0.187 4.745 4.556 0.002 0.000 0.252 112 H C 0.140 175.604 175.328 0.227 0.000 1.015 112 H CA -0.181 55.991 56.048 0.206 0.000 1.192 112 H CB 0.405 30.240 29.762 0.121 0.000 1.474 112 H HN 0.707 nan 8.280 nan 0.000 0.484 113 N N 1.283 120.090 118.700 0.178 0.000 2.412 113 N HA -0.062 4.679 4.740 0.002 0.000 0.254 113 N C 1.422 177.083 175.510 0.253 0.000 1.232 113 N CA 0.066 53.214 53.050 0.162 0.000 0.880 113 N CB 1.175 39.706 38.487 0.073 0.000 1.076 113 N HN -0.199 nan 8.380 nan 0.000 0.458 114 V N 2.392 122.449 119.914 0.237 0.000 2.332 114 V HA -0.258 3.863 4.120 0.002 0.000 0.248 114 V C 2.131 178.341 176.094 0.195 0.000 1.055 114 V CA 1.663 64.111 62.300 0.246 0.000 1.038 114 V CB -0.559 31.373 31.823 0.181 0.000 0.651 114 V HN 0.744 nan 8.190 nan 0.000 0.450 115 Q N -0.800 119.075 119.800 0.125 0.000 2.172 115 Q HA -0.158 4.183 4.340 0.002 0.000 0.200 115 Q C 2.027 178.069 176.000 0.070 0.000 0.964 115 Q CA 1.315 57.169 55.803 0.085 0.000 0.855 115 Q CB -0.383 28.387 28.738 0.054 0.000 0.918 115 Q HN 0.645 nan 8.270 nan 0.000 0.444 116 D N -0.160 120.264 120.400 0.039 0.000 2.097 116 D HA -0.135 4.506 4.640 0.002 0.000 0.197 116 D C 1.881 178.169 176.300 -0.021 0.000 0.984 116 D CA 0.956 54.932 54.000 -0.039 0.000 0.826 116 D CB -0.216 40.505 40.800 -0.132 0.000 0.973 116 D HN 0.328 nan 8.370 nan 0.000 0.460 117 H N 0.120 119.246 119.070 0.093 0.000 2.290 117 H HA -0.097 4.460 4.556 0.002 0.000 0.298 117 H C 2.240 177.665 175.328 0.162 0.000 1.087 117 H CA 0.684 56.840 56.048 0.179 0.000 1.291 117 H CB -0.462 29.423 29.762 0.204 0.000 1.369 117 H HN 0.073 nan 8.280 nan 0.000 0.492 118 L N 1.518 122.888 121.223 0.245 0.000 2.021 118 L HA -0.223 4.118 4.340 0.002 0.000 0.215 118 L C 2.385 179.327 176.870 0.119 0.000 1.074 118 L CA 1.736 56.664 54.840 0.146 0.000 0.760 118 L CB -0.567 41.551 42.059 0.097 0.000 0.889 118 L HN 0.158 nan 8.230 nan 0.000 0.433 119 K N -1.132 119.325 120.400 0.096 0.000 2.002 119 K HA -0.228 4.093 4.320 0.002 0.000 0.209 119 K C 2.065 178.717 176.600 0.088 0.000 1.048 119 K CA 1.524 57.853 56.287 0.070 0.000 0.930 119 K CB -0.173 32.348 32.500 0.036 0.000 0.714 119 K HN 0.166 nan 8.250 nan 0.000 0.438 120 E N 1.210 121.464 120.200 0.090 0.000 2.085 120 E HA -0.150 4.201 4.350 0.002 0.000 0.194 120 E C 1.850 178.603 176.600 0.254 0.000 0.994 120 E CA 1.097 57.558 56.400 0.101 0.000 0.801 120 E CB -0.124 29.555 29.700 -0.035 0.000 0.743 120 E HN 0.176 nan 8.360 nan 0.000 0.453 121 L N -0.352 121.068 121.223 0.328 0.000 2.017 121 L HA -0.179 4.162 4.340 0.002 0.000 0.208 121 L C 2.495 179.532 176.870 0.279 0.000 1.073 121 L CA 1.122 56.167 54.840 0.342 0.000 0.745 121 L CB -0.626 41.570 42.059 0.229 0.000 0.894 121 L HN 0.211 nan 8.230 nan 0.000 0.432 122 A N 0.057 122.973 122.820 0.159 0.000 1.927 122 A HA -0.295 4.026 4.320 0.002 0.000 0.220 122 A C 1.918 179.593 177.584 0.152 0.000 1.185 122 A CA 2.341 54.452 52.037 0.122 0.000 0.639 122 A CB -0.658 18.393 19.000 0.085 0.000 0.820 122 A HN 0.401 nan 8.150 nan 0.000 0.451 123 D N -0.592 119.890 120.400 0.136 0.000 2.078 123 D HA -0.135 4.507 4.640 0.002 0.000 0.193 123 D C 2.233 178.603 176.300 0.117 0.000 0.990 123 D CA 1.222 55.286 54.000 0.106 0.000 0.827 123 D CB -0.365 40.483 40.800 0.079 0.000 0.975 123 D HN 0.282 nan 8.370 nan 0.000 0.451 124 R N 0.090 120.682 120.500 0.154 0.000 2.091 124 R HA -0.157 4.184 4.340 0.002 0.000 0.238 124 R C 2.419 178.745 176.300 0.044 0.000 1.136 124 R CA 0.862 57.025 56.100 0.105 0.000 0.959 124 R CB -1.254 29.134 30.300 0.147 0.000 0.856 124 R HN 0.388 nan 8.270 nan 0.000 0.437 125 Y N 1.117 121.413 120.300 -0.006 0.000 2.181 125 Y HA -0.143 4.408 4.550 0.002 0.000 0.288 125 Y C 2.612 178.478 175.900 -0.056 0.000 1.146 125 Y CA 1.378 59.446 58.100 -0.053 0.000 1.164 125 Y CB -0.594 37.843 38.460 -0.038 0.000 0.982 125 Y HN 0.136 nan 8.280 nan 0.000 0.515 126 A N 0.106 123.006 122.820 0.133 0.000 1.908 126 A HA -0.192 4.129 4.320 0.002 0.000 0.218 126 A C 2.264 179.857 177.584 0.016 0.000 1.181 126 A CA 1.843 53.920 52.037 0.066 0.000 0.627 126 A CB -1.057 17.983 19.000 0.067 0.000 0.818 126 A HN 0.488 nan 8.150 nan 0.000 0.445 127 I N -0.445 120.128 120.570 0.005 0.000 2.127 127 I HA -0.239 3.932 4.170 0.002 0.000 0.241 127 I C 2.377 178.466 176.117 -0.047 0.000 1.075 127 I CA 1.497 62.787 61.300 -0.016 0.000 1.334 127 I CB -0.449 37.543 38.000 -0.013 0.000 1.040 127 I HN 0.178 nan 8.210 nan 0.000 0.405 128 V N 1.043 120.893 119.914 -0.108 0.000 2.307 128 V HA -0.276 3.845 4.120 0.002 0.000 0.245 128 V C 2.729 178.745 176.094 -0.131 0.000 1.045 128 V CA 1.879 64.076 62.300 -0.171 0.000 1.024 128 V CB -1.188 30.395 31.823 -0.400 0.000 0.651 128 V HN 0.490 nan 8.190 nan 0.000 0.449 129 A N 0.743 123.490 122.820 -0.121 0.000 1.859 129 A HA -0.332 3.989 4.320 0.002 0.000 0.217 129 A C 2.076 179.633 177.584 -0.045 0.000 1.198 129 A CA 2.658 54.647 52.037 -0.080 0.000 0.629 129 A CB -1.031 17.950 19.000 -0.031 0.000 0.830 129 A HN 0.700 nan 8.150 nan 0.000 0.446 130 N N -0.645 118.038 118.700 -0.027 0.000 2.084 130 N HA -0.188 4.553 4.740 0.002 0.000 0.190 130 N C 1.676 177.178 175.510 -0.014 0.000 1.030 130 N CA 1.144 54.184 53.050 -0.017 0.000 0.849 130 N CB -0.246 38.236 38.487 -0.008 0.000 1.012 130 N HN 0.570 nan 8.380 nan 0.000 0.423 131 D N 1.122 121.516 120.400 -0.010 0.000 2.104 131 D HA -0.138 4.503 4.640 0.002 0.000 0.194 131 D C 1.907 178.214 176.300 0.011 0.000 0.994 131 D CA 0.712 54.713 54.000 0.001 0.000 0.830 131 D CB -0.371 40.433 40.800 0.007 0.000 0.959 131 D HN 0.017 nan 8.370 nan 0.000 0.452 132 V N 0.506 120.435 119.914 0.025 0.000 2.515 132 V HA -0.152 3.970 4.120 0.002 0.000 0.250 132 V C 2.645 178.738 176.094 -0.002 0.000 1.058 132 V CA 2.120 64.445 62.300 0.041 0.000 1.064 132 V CB -0.455 31.441 31.823 0.120 0.000 0.675 132 V HN 0.168 nan 8.190 nan 0.000 0.461 133 R N -0.382 120.108 120.500 -0.016 0.000 2.120 133 R HA -0.132 4.209 4.340 0.002 0.000 0.234 133 R C 2.268 178.553 176.300 -0.024 0.000 1.123 133 R CA 1.370 57.452 56.100 -0.030 0.000 0.975 133 R CB -0.064 30.215 30.300 -0.035 0.000 0.866 133 R HN 0.390 nan 8.270 nan 0.000 0.446 134 K N 0.130 120.520 120.400 -0.017 0.000 2.044 134 K HA 0.027 4.349 4.320 0.002 0.000 0.204 134 K C 2.059 178.650 176.600 -0.015 0.000 1.049 134 K CA 1.203 57.481 56.287 -0.015 0.000 0.945 134 K CB -0.590 31.904 32.500 -0.010 0.000 0.724 134 K HN 0.210 nan 8.250 nan 0.000 0.440 135 A N 2.135 124.948 122.820 -0.012 0.000 1.997 135 A HA -0.200 4.121 4.320 0.002 0.000 0.221 135 A C 2.274 179.844 177.584 -0.024 0.000 1.172 135 A CA 1.494 53.522 52.037 -0.015 0.000 0.645 135 A CB -0.877 18.116 19.000 -0.012 0.000 0.813 135 A HN 0.255 nan 8.150 nan 0.000 0.454 136 I N -0.566 119.987 120.570 -0.028 0.000 2.118 136 I HA -0.264 3.908 4.170 0.002 0.000 0.241 136 I C 2.610 178.710 176.117 -0.028 0.000 1.070 136 I CA 1.501 62.781 61.300 -0.033 0.000 1.327 136 I CB -0.758 37.220 38.000 -0.036 0.000 1.034 136 I HN 0.409 nan 8.210 nan 0.000 0.405 137 G N -0.465 108.321 108.800 -0.024 0.000 2.650 137 G HA2 -0.179 3.782 3.960 0.002 0.000 0.214 137 G HA3 -0.179 3.782 3.960 0.002 0.000 0.214 137 G C 1.498 176.387 174.900 -0.018 0.000 1.136 137 G CA 0.214 45.302 45.100 -0.021 0.000 0.789 137 G HN 0.460 nan 8.290 nan 0.000 0.536 138 E N 0.097 120.286 120.200 -0.018 0.000 2.385 138 E HA 0.307 4.658 4.350 0.002 0.000 0.194 138 E C 1.210 177.799 176.600 -0.018 0.000 1.013 138 E CA -0.124 56.267 56.400 -0.016 0.000 0.866 138 E CB 0.096 29.788 29.700 -0.014 0.000 0.832 138 E HN 0.281 nan 8.360 nan 0.000 0.500 139 A N 1.255 124.062 122.820 -0.022 0.000 2.354 139 A HA 0.171 4.492 4.320 0.002 0.000 0.281 139 A C 0.465 178.036 177.584 -0.022 0.000 1.174 139 A CA -0.317 51.706 52.037 -0.024 0.000 0.828 139 A CB 0.535 19.517 19.000 -0.030 0.000 1.099 139 A HN 0.132 nan 8.150 nan 0.000 0.516 140 K N 1.229 121.617 120.400 -0.020 0.000 2.243 140 K HA -0.033 4.288 4.320 0.002 0.000 0.201 140 K C 0.014 176.602 176.600 -0.019 0.000 1.051 140 K CA 0.526 56.802 56.287 -0.018 0.000 0.970 140 K CB 0.132 32.622 32.500 -0.015 0.000 0.755 140 K HN 0.788 nan 8.250 nan 0.000 0.465 141 D N 1.609 121.996 120.400 -0.022 0.000 2.339 141 D HA -0.030 4.611 4.640 0.002 0.000 0.256 141 D C 0.456 176.742 176.300 -0.024 0.000 1.214 141 D CA 0.048 54.035 54.000 -0.023 0.000 0.877 141 D CB 0.739 41.524 40.800 -0.026 0.000 1.111 141 D HN -0.009 nan 8.370 nan 0.000 0.478 142 D N 3.379 123.765 120.400 -0.022 0.000 2.127 142 D HA -0.207 4.434 4.640 0.002 0.000 0.190 142 D C 1.013 177.299 176.300 -0.024 0.000 1.000 142 D CA 1.234 55.221 54.000 -0.022 0.000 0.839 142 D CB 0.095 40.883 40.800 -0.019 0.000 0.955 142 D HN 0.559 nan 8.370 nan 0.000 0.446 143 D N 0.248 120.633 120.400 -0.025 0.000 2.106 143 D HA -0.125 4.516 4.640 0.002 0.000 0.191 143 D C 2.134 178.416 176.300 -0.031 0.000 0.997 143 D CA 1.501 55.485 54.000 -0.026 0.000 0.834 143 D CB -0.741 40.043 40.800 -0.027 0.000 0.956 143 D HN 0.174 nan 8.370 nan 0.000 0.448 144 T N 0.697 115.230 114.554 -0.034 0.000 2.759 144 T HA -0.156 4.195 4.350 0.002 0.000 0.269 144 T C 1.987 176.660 174.700 -0.044 0.000 1.042 144 T CA 1.619 63.694 62.100 -0.042 0.000 1.140 144 T CB -0.386 68.457 68.868 -0.042 0.000 0.864 144 T HN 0.235 nan 8.240 nan 0.000 0.455 145 A N 1.498 124.295 122.820 -0.037 0.000 1.908 145 A HA -0.182 4.139 4.320 0.002 0.000 0.218 145 A C 2.095 179.655 177.584 -0.039 0.000 1.181 145 A CA 2.154 54.169 52.037 -0.037 0.000 0.627 145 A CB -0.891 18.090 19.000 -0.031 0.000 0.818 145 A HN 0.521 nan 8.150 nan 0.000 0.445 146 D N -0.208 120.172 120.400 -0.033 0.000 2.084 146 D HA -0.140 4.502 4.640 0.002 0.000 0.194 146 D C 1.777 178.059 176.300 -0.031 0.000 0.990 146 D CA 1.583 55.565 54.000 -0.029 0.000 0.826 146 D CB -0.228 40.559 40.800 -0.022 0.000 0.971 146 D HN 0.463 nan 8.370 nan 0.000 0.453 147 I N 0.152 120.702 120.570 -0.033 0.000 2.145 147 I HA -0.313 3.858 4.170 0.002 0.000 0.244 147 I C 2.348 178.427 176.117 -0.064 0.000 1.075 147 I CA 0.951 62.231 61.300 -0.034 0.000 1.332 147 I CB -0.357 37.614 38.000 -0.049 0.000 1.033 147 I HN 0.176 nan 8.210 nan 0.000 0.410 148 L N -0.217 120.957 121.223 -0.082 0.000 2.093 148 L HA -0.166 4.175 4.340 0.002 0.000 0.208 148 L C 2.616 179.427 176.870 -0.098 0.000 1.085 148 L CA 1.366 56.144 54.840 -0.103 0.000 0.755 148 L CB -0.898 41.113 42.059 -0.079 0.000 0.904 148 L HN 0.264 nan 8.230 nan 0.000 0.435 149 T N 0.048 114.558 114.554 -0.073 0.000 2.708 149 T HA -0.175 4.176 4.350 0.002 0.000 0.266 149 T C 2.068 176.717 174.700 -0.086 0.000 1.037 149 T CA 1.381 63.439 62.100 -0.069 0.000 1.146 149 T CB -0.286 68.553 68.868 -0.048 0.000 0.865 149 T HN 0.434 nan 8.240 nan 0.000 0.435 150 A N 1.468 124.252 122.820 -0.061 0.000 1.908 150 A HA 0.123 4.444 4.320 0.002 0.000 0.218 150 A C 2.630 180.116 177.584 -0.164 0.000 1.181 150 A CA 1.912 53.934 52.037 -0.025 0.000 0.627 150 A CB -1.094 17.950 19.000 0.073 0.000 0.818 150 A HN 0.518 nan 8.150 nan 0.000 0.445 151 A N -0.901 121.706 122.820 -0.356 0.000 1.898 151 A HA -0.070 4.251 4.320 0.002 0.000 0.216 151 A C 2.496 179.824 177.584 -0.428 0.000 1.181 151 A CA 2.109 53.646 52.037 -0.832 0.000 0.620 151 A CB -0.973 17.704 19.000 -0.538 0.000 0.819 151 A HN 0.599 nan 8.150 nan 0.000 0.442 152 S N -0.694 114.873 115.700 -0.221 0.000 2.368 152 S HA -0.223 4.249 4.470 0.002 0.000 0.225 152 S C 2.185 176.662 174.600 -0.205 0.000 1.030 152 S CA 1.687 59.791 58.200 -0.161 0.000 0.999 152 S CB -0.372 62.767 63.200 -0.101 0.000 0.844 152 S HN 0.553 nan 8.310 nan 0.000 0.459 153 R N 0.739 121.129 120.500 -0.185 0.000 2.119 153 R HA -0.128 4.213 4.340 0.002 0.000 0.246 153 R C 1.823 177.975 176.300 -0.246 0.000 1.146 153 R CA 2.222 58.223 56.100 -0.165 0.000 0.962 153 R CB -0.438 29.797 30.300 -0.107 0.000 0.863 153 R HN 0.398 nan 8.270 nan 0.000 0.442 154 D N -0.436 119.754 120.400 -0.349 0.000 2.123 154 D HA -0.098 4.543 4.640 0.002 0.000 0.200 154 D C 1.822 177.460 176.300 -1.104 0.000 0.976 154 D CA 0.931 54.541 54.000 -0.649 0.000 0.831 154 D CB -0.067 40.434 40.800 -0.499 0.000 0.974 154 D HN 0.138 nan 8.370 nan 0.000 0.469 155 L N 0.829 121.617 121.223 -0.724 0.000 2.083 155 L HA -0.158 4.183 4.340 0.002 0.000 0.209 155 L C 1.736 178.446 176.870 -0.266 0.000 1.083 155 L CA 1.297 55.832 54.840 -0.508 0.000 0.752 155 L CB -0.217 41.669 42.059 -0.288 0.000 0.899 155 L HN -0.089 nan 8.230 nan 0.000 0.433 156 D N -0.712 119.562 120.400 -0.209 0.000 2.219 156 D HA -0.193 4.448 4.640 0.002 0.000 0.205 156 D C 2.126 178.411 176.300 -0.026 0.000 0.970 156 D CA 0.860 54.806 54.000 -0.089 0.000 0.851 156 D CB -0.019 40.727 40.800 -0.091 0.000 0.943 156 D HN 0.278 nan 8.370 nan 0.000 0.488 157 K N -0.079 120.252 120.400 -0.114 0.000 2.062 157 K HA -0.062 4.259 4.320 0.002 0.000 0.205 157 K C 2.059 178.678 176.600 0.031 0.000 1.051 157 K CA 0.662 56.961 56.287 0.020 0.000 0.941 157 K CB -0.178 32.265 32.500 -0.094 0.000 0.719 157 K HN 0.153 nan 8.250 nan 0.000 0.440 158 F N 0.870 120.626 119.950 -0.324 0.000 2.102 158 F HA -0.233 4.295 4.527 0.002 0.000 0.298 158 F C 2.358 177.912 175.800 -0.410 0.000 1.105 158 F CA -0.003 57.582 58.000 -0.691 0.000 1.239 158 F CB -0.282 38.125 39.000 -0.987 0.000 0.991 158 F HN 0.100 nan 8.300 nan 0.000 0.474 159 L N 0.609 121.842 121.223 0.017 0.000 1.990 159 L HA -0.267 4.074 4.340 0.002 0.000 0.213 159 L C 2.182 179.142 176.870 0.149 0.000 1.072 159 L CA 1.951 56.823 54.840 0.055 0.000 0.755 159 L CB -1.285 40.837 42.059 0.104 0.000 0.889 159 L HN 0.370 nan 8.230 nan 0.000 0.432 160 W N -0.068 121.250 121.300 0.029 0.000 2.338 160 W HA -0.268 4.393 4.660 0.001 0.000 0.304 160 W C 2.305 178.979 176.519 0.258 0.000 1.212 160 W CA 1.950 59.356 57.345 0.103 0.000 1.264 160 W CB -0.964 28.536 29.460 0.068 0.000 1.142 160 W HN 0.230 nan 8.180 nan 0.000 0.512 161 F N 0.062 119.863 119.950 -0.248 0.000 2.146 161 F HA -0.223 4.304 4.527 0.001 0.000 0.298 161 F C 2.381 178.079 175.800 -0.170 0.000 1.096 161 F CA 1.279 59.059 58.000 -0.367 0.000 1.275 161 F CB -0.406 38.552 39.000 -0.069 0.000 1.008 161 F HN -0.196 nan 8.300 nan 0.000 0.480 162 I N 0.171 120.810 120.570 0.115 0.000 2.142 162 I HA -0.298 3.873 4.170 0.002 0.000 0.240 162 I C 2.221 178.349 176.117 0.019 0.000 1.078 162 I CA 1.497 62.815 61.300 0.028 0.000 1.343 162 I CB -0.602 37.349 38.000 -0.081 0.000 1.046 162 I HN 0.147 nan 8.210 nan 0.000 0.405 163 E N 0.631 120.861 120.200 0.049 0.000 2.097 163 E HA -0.206 4.146 4.350 0.002 0.000 0.196 163 E C 2.247 178.876 176.600 0.049 0.000 1.000 163 E CA 1.668 58.110 56.400 0.070 0.000 0.804 163 E CB -0.110 29.666 29.700 0.127 0.000 0.740 163 E HN 0.368 nan 8.360 nan 0.000 0.454 164 S N 0.730 116.437 115.700 0.012 0.000 2.474 164 S HA -0.082 4.389 4.470 0.002 0.000 0.235 164 S C 1.292 175.857 174.600 -0.059 0.000 0.997 164 S CA 0.760 58.945 58.200 -0.025 0.000 0.949 164 S CB -0.172 62.943 63.200 -0.142 0.000 0.766 164 S HN 0.266 nan 8.310 nan 0.000 0.517 165 N N 0.299 118.959 118.700 -0.066 0.000 2.412 165 N HA 0.238 4.979 4.740 0.002 0.000 0.184 165 N C -0.173 175.326 175.510 -0.019 0.000 1.101 165 N CA 0.116 53.127 53.050 -0.066 0.000 0.881 165 N CB 0.184 38.620 38.487 -0.084 0.000 0.969 165 N HN 0.342 nan 8.380 nan 0.000 0.459 166 I N 1.708 122.280 120.570 0.004 0.000 2.471 166 I HA 0.009 4.180 4.170 0.002 0.000 0.286 166 I C 0.695 176.824 176.117 0.020 0.000 1.079 166 I CA -0.128 61.185 61.300 0.022 0.000 1.398 166 I CB 0.655 38.675 38.000 0.034 0.000 1.403 166 I HN 0.146 nan 8.210 nan 0.000 0.530 167 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 56.410 56.400 0.018 0.000 0.976 167 E CB 0.000 29.710 29.700 0.017 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440