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 1eum_1_D DATA FIRST_RESID 2 DATA SEQUENCE LKPEMIEKLN EQMNLELYSS LLYQQMSAWC SYHTFEGAAA FLRRHAQEEM DATA SEQUENCE THMQRLFDYL TDTGNLPRIN TVESPFAEYS SLDELFQETY KHEQLITQKI DATA SEQUENCE NELAHAAMTN QDYPTFNFLQ WYVSEQHEEE KLFKSIIDKL SLAGKSGEGL DATA SEQUENCE YFIDKELSTL D 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.846 176.870 -0.039 0.000 1.165 2 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 2 L CB 0.000 42.013 42.059 -0.076 0.000 0.961 3 K N 4.609 124.991 120.400 -0.030 0.000 2.326 3 K HA 0.239 4.560 4.320 0.002 0.000 0.275 3 K C -1.605 174.978 176.600 -0.028 0.000 1.018 3 K CA -1.375 54.894 56.287 -0.030 0.000 0.962 3 K CB 0.654 33.135 32.500 -0.031 0.000 0.953 3 K HN 0.284 nan 8.250 nan 0.000 0.475 4 P HA -0.269 nan 4.420 nan 0.000 0.217 4 P C 1.060 178.347 177.300 -0.021 0.000 1.151 4 P CA 1.351 64.435 63.100 -0.027 0.000 0.849 4 P CB 0.169 31.855 31.700 -0.025 0.000 0.787 5 E N -0.978 119.210 120.200 -0.019 0.000 2.110 5 E HA -0.180 4.171 4.350 0.002 0.000 0.193 5 E C 1.714 178.309 176.600 -0.009 0.000 0.988 5 E CA 1.221 57.612 56.400 -0.015 0.000 0.804 5 E CB -0.336 29.353 29.700 -0.018 0.000 0.745 5 E HN 0.032 nan 8.360 nan 0.000 0.458 6 M N 0.445 120.041 119.600 -0.007 0.000 2.236 6 M HA -0.014 4.467 4.480 0.002 0.000 0.266 6 M C 2.310 178.617 176.300 0.012 0.000 1.070 6 M CA 0.892 56.198 55.300 0.010 0.000 1.137 6 M CB -0.508 32.104 32.600 0.019 0.000 1.378 6 M HN 0.233 nan 8.290 nan 0.000 0.426 7 I N -0.167 120.399 120.570 -0.006 0.000 2.226 7 I HA -0.267 3.905 4.170 0.002 0.000 0.245 7 I C 2.430 178.539 176.117 -0.013 0.000 1.100 7 I CA 1.154 62.443 61.300 -0.019 0.000 1.374 7 I CB -0.363 37.613 38.000 -0.040 0.000 1.057 7 I HN 0.219 nan 8.210 nan 0.000 0.413 8 E N 1.481 121.674 120.200 -0.011 0.000 2.072 8 E HA -0.183 4.169 4.350 0.002 0.000 0.191 8 E C 2.068 178.668 176.600 -0.000 0.000 0.985 8 E CA 1.487 57.882 56.400 -0.008 0.000 0.801 8 E CB -0.020 29.675 29.700 -0.009 0.000 0.750 8 E HN 0.264 nan 8.360 nan 0.000 0.452 9 K N -0.265 120.138 120.400 0.004 0.000 2.097 9 K HA -0.036 4.285 4.320 0.002 0.000 0.205 9 K C 2.252 178.860 176.600 0.014 0.000 1.050 9 K CA 0.926 57.218 56.287 0.008 0.000 0.938 9 K CB -0.117 32.390 32.500 0.011 0.000 0.718 9 K HN 0.196 nan 8.250 nan 0.000 0.442 10 L N 0.690 121.927 121.223 0.023 0.000 2.056 10 L HA -0.184 4.157 4.340 0.002 0.000 0.207 10 L C 2.196 179.086 176.870 0.034 0.000 1.078 10 L CA 1.103 55.966 54.840 0.038 0.000 0.749 10 L CB -0.443 41.657 42.059 0.067 0.000 0.901 10 L HN 0.202 nan 8.230 nan 0.000 0.433 11 N N 0.054 118.765 118.700 0.018 0.000 2.120 11 N HA -0.222 4.519 4.740 0.002 0.000 0.188 11 N C 1.776 177.305 175.510 0.033 0.000 1.024 11 N CA 1.261 54.322 53.050 0.018 0.000 0.852 11 N CB 0.095 38.580 38.487 -0.004 0.000 1.003 11 N HN 0.234 nan 8.380 nan 0.000 0.424 12 E N -0.445 119.768 120.200 0.021 0.000 2.058 12 E HA -0.281 4.070 4.350 0.002 0.000 0.194 12 E C 1.829 178.448 176.600 0.031 0.000 0.997 12 E CA 1.136 57.547 56.400 0.020 0.000 0.801 12 E CB -0.077 29.627 29.700 0.007 0.000 0.746 12 E HN 0.343 nan 8.360 nan 0.000 0.450 13 Q N 0.551 120.366 119.800 0.026 0.000 2.124 13 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 13 Q C 1.988 178.030 176.000 0.070 0.000 0.977 13 Q CA 1.548 57.366 55.803 0.026 0.000 0.850 13 Q CB -0.196 28.530 28.738 -0.019 0.000 0.901 13 Q HN 0.289 nan 8.270 nan 0.000 0.429 14 M N -0.291 119.363 119.600 0.091 0.000 2.080 14 M HA -0.231 4.250 4.480 0.002 0.000 0.260 14 M C 1.454 177.843 176.300 0.148 0.000 1.068 14 M CA 1.858 57.247 55.300 0.148 0.000 1.109 14 M CB -0.249 32.451 32.600 0.166 0.000 1.342 14 M HN 0.302 nan 8.290 nan 0.000 0.405 15 N N 0.557 119.328 118.700 0.117 0.000 2.188 15 N HA -0.153 4.588 4.740 0.002 0.000 0.184 15 N C 1.714 177.302 175.510 0.131 0.000 1.018 15 N CA 1.266 54.386 53.050 0.116 0.000 0.858 15 N CB -0.299 38.237 38.487 0.082 0.000 0.989 15 N HN 0.312 nan 8.380 nan 0.000 0.426 16 L N 2.346 123.636 121.223 0.111 0.000 2.083 16 L HA -0.092 4.249 4.340 0.002 0.000 0.209 16 L C 2.020 179.002 176.870 0.187 0.000 1.083 16 L CA 1.697 56.617 54.840 0.133 0.000 0.752 16 L CB -0.478 41.624 42.059 0.072 0.000 0.899 16 L HN 0.030 nan 8.230 nan 0.000 0.433 17 E N -0.493 119.805 120.200 0.163 0.000 2.106 17 E HA -0.202 4.150 4.350 0.002 0.000 0.192 17 E C 2.143 178.818 176.600 0.125 0.000 0.984 17 E CA 1.294 57.796 56.400 0.171 0.000 0.806 17 E CB -0.446 29.395 29.700 0.235 0.000 0.750 17 E HN 0.445 nan 8.360 nan 0.000 0.458 18 L N 0.585 121.889 121.223 0.135 0.000 1.994 18 L HA -0.206 4.135 4.340 0.002 0.000 0.208 18 L C 2.403 179.315 176.870 0.070 0.000 1.071 18 L CA 1.781 56.679 54.840 0.097 0.000 0.745 18 L CB -1.114 41.014 42.059 0.114 0.000 0.892 18 L HN 0.091 nan 8.230 nan 0.000 0.431 19 Y N -0.043 120.259 120.300 0.004 0.000 2.165 19 Y HA -0.268 4.283 4.550 0.002 0.000 0.286 19 Y C 2.565 178.399 175.900 -0.111 0.000 1.155 19 Y CA 2.085 60.168 58.100 -0.027 0.000 1.164 19 Y CB -0.420 38.041 38.460 0.002 0.000 0.978 19 Y HN 0.297 nan 8.280 nan 0.000 0.513 20 S N -0.702 114.947 115.700 -0.085 0.000 2.370 20 S HA -0.258 4.213 4.470 0.002 0.000 0.226 20 S C 2.206 176.392 174.600 -0.688 0.000 1.033 20 S CA 1.337 59.304 58.200 -0.389 0.000 1.011 20 S CB -0.708 62.455 63.200 -0.062 0.000 0.852 20 S HN 0.594 nan 8.310 nan 0.000 0.457 21 S N 1.148 116.647 115.700 -0.335 0.000 2.356 21 S HA 0.002 4.473 4.470 0.002 0.000 0.223 21 S C 1.761 176.237 174.600 -0.208 0.000 1.032 21 S CA 0.975 59.048 58.200 -0.210 0.000 1.005 21 S CB -0.422 62.736 63.200 -0.071 0.000 0.867 21 S HN 0.443 nan 8.310 nan 0.000 0.449 22 L N 0.875 121.951 121.223 -0.245 0.000 2.141 22 L HA -0.043 4.298 4.340 0.002 0.000 0.209 22 L C 2.474 179.176 176.870 -0.280 0.000 1.094 22 L CA 0.795 55.511 54.840 -0.207 0.000 0.763 22 L CB -0.609 41.343 42.059 -0.179 0.000 0.908 22 L HN 0.366 nan 8.230 nan 0.000 0.437 23 L N -0.838 120.062 121.223 -0.540 0.000 2.046 23 L HA -0.237 4.104 4.340 0.002 0.000 0.208 23 L C 2.513 179.275 176.870 -0.180 0.000 1.077 23 L CA 1.918 56.455 54.840 -0.504 0.000 0.747 23 L CB -0.640 40.924 42.059 -0.826 0.000 0.896 23 L HN 0.079 nan 8.230 nan 0.000 0.432 24 Y N -0.346 119.836 120.300 -0.196 0.000 2.242 24 Y HA -0.162 4.389 4.550 0.002 0.000 0.291 24 Y C 2.789 178.653 175.900 -0.060 0.000 1.137 24 Y CA 1.207 59.238 58.100 -0.115 0.000 1.181 24 Y CB -1.162 37.267 38.460 -0.053 0.000 0.989 24 Y HN 0.392 nan 8.280 nan 0.000 0.527 25 Q N 0.630 120.485 119.800 0.091 0.000 2.050 25 Q HA -0.243 4.098 4.340 0.002 0.000 0.202 25 Q C 2.313 178.361 176.000 0.079 0.000 0.980 25 Q CA 2.112 57.957 55.803 0.070 0.000 0.840 25 Q CB -0.275 28.480 28.738 0.028 0.000 0.898 25 Q HN 0.351 nan 8.270 nan 0.000 0.424 26 Q N -0.438 119.396 119.800 0.057 0.000 2.124 26 Q HA -0.075 4.266 4.340 0.002 0.000 0.202 26 Q C 1.932 178.013 176.000 0.135 0.000 0.977 26 Q CA 1.934 57.795 55.803 0.096 0.000 0.850 26 Q CB -0.173 28.605 28.738 0.068 0.000 0.901 26 Q HN 0.533 nan 8.270 nan 0.000 0.429 27 M N -0.545 119.105 119.600 0.084 0.000 2.159 27 M HA -0.156 4.325 4.480 0.002 0.000 0.263 27 M C 2.225 178.596 176.300 0.117 0.000 1.063 27 M CA 1.638 56.956 55.300 0.029 0.000 1.110 27 M CB -0.289 32.225 32.600 -0.143 0.000 1.374 27 M HN 0.365 nan 8.290 nan 0.000 0.411 28 S N 0.509 116.282 115.700 0.122 0.000 2.399 28 S HA -0.100 4.372 4.470 0.002 0.000 0.231 28 S C 1.957 176.688 174.600 0.218 0.000 1.022 28 S CA 1.103 59.400 58.200 0.161 0.000 0.983 28 S CB -0.362 62.916 63.200 0.131 0.000 0.803 28 S HN 0.444 nan 8.310 nan 0.000 0.480 29 A N 0.661 123.612 122.820 0.219 0.000 1.898 29 A HA 0.015 4.336 4.320 0.002 0.000 0.216 29 A C 1.883 179.664 177.584 0.328 0.000 1.181 29 A CA 1.210 53.383 52.037 0.227 0.000 0.620 29 A CB -1.462 17.651 19.000 0.189 0.000 0.819 29 A HN 0.828 nan 8.150 nan 0.000 0.442 30 W N 0.312 121.734 121.300 0.204 0.000 2.333 30 W HA -0.277 4.384 4.660 0.002 0.000 0.316 30 W C 2.391 179.165 176.519 0.426 0.000 1.215 30 W CA 2.187 59.735 57.345 0.338 0.000 1.278 30 W CB -0.621 28.991 29.460 0.255 0.000 1.154 30 W HN 0.374 nan 8.180 nan 0.000 0.486 31 C N -0.218 119.515 119.300 0.722 0.000 2.393 31 C HA -0.247 4.214 4.460 0.002 0.000 0.276 31 C C 2.966 178.172 174.990 0.361 0.000 1.215 31 C CA 1.730 61.126 59.018 0.629 0.000 1.743 31 C CB -1.530 26.498 27.740 0.481 0.000 2.044 31 C HN 0.426 nan 8.230 nan 0.000 0.464 32 S N -0.876 114.983 115.700 0.266 0.000 2.351 32 S HA -0.226 4.245 4.470 0.002 0.000 0.220 32 S C 1.662 176.305 174.600 0.072 0.000 1.035 32 S CA 1.769 60.061 58.200 0.152 0.000 1.031 32 S CB -0.647 62.642 63.200 0.149 0.000 0.928 32 S HN 0.673 nan 8.310 nan 0.000 0.433 33 Y N 1.837 122.095 120.300 -0.069 0.000 2.298 33 Y HA -0.181 4.370 4.550 0.002 0.000 0.287 33 Y C 1.927 177.542 175.900 -0.475 0.000 1.164 33 Y CA 1.645 59.596 58.100 -0.248 0.000 1.229 33 Y CB -0.277 38.019 38.460 -0.273 0.000 0.977 33 Y HN 0.473 nan 8.280 nan 0.000 0.538 34 H N -1.023 117.831 119.070 -0.359 0.000 2.505 34 H HA 0.187 4.744 4.556 0.002 0.000 0.289 34 H C 0.527 175.452 175.328 -0.672 0.000 1.052 34 H CA 0.863 56.582 56.048 -0.548 0.000 1.156 34 H CB 0.155 29.464 29.762 -0.755 0.000 1.507 34 H HN 0.303 nan 8.280 nan 0.000 0.548 35 T N -0.407 113.896 114.554 -0.418 0.000 5.686 35 T HA -0.202 4.150 4.350 0.002 0.000 0.270 35 T C 0.195 174.639 174.700 -0.426 0.000 2.206 35 T CA 0.677 62.502 62.100 -0.458 0.000 3.748 35 T CB -2.015 66.507 68.868 -0.577 0.000 0.697 35 T HN 0.290 nan 8.240 nan 0.000 1.085 36 F N 1.829 121.827 119.950 0.079 0.000 2.606 36 F HA 0.443 4.971 4.527 0.002 0.000 0.347 36 F C 1.531 177.402 175.800 0.118 0.000 1.207 36 F CA -0.775 57.296 58.000 0.118 0.000 1.306 36 F CB 0.435 39.551 39.000 0.193 0.000 1.657 36 F HN -0.069 nan 8.300 nan 0.000 0.606 37 E N 1.424 121.731 120.200 0.178 0.000 2.204 37 E HA -0.113 4.238 4.350 0.002 0.000 0.195 37 E C 2.316 179.011 176.600 0.158 0.000 0.990 37 E CA 1.093 57.578 56.400 0.141 0.000 0.821 37 E CB -0.216 29.530 29.700 0.077 0.000 0.750 37 E HN 0.605 nan 8.360 nan 0.000 0.477 38 G N 0.202 109.099 108.800 0.162 0.000 2.394 38 G HA2 -0.159 3.802 3.960 0.002 0.000 0.214 38 G HA3 -0.159 3.802 3.960 0.002 0.000 0.214 38 G C 1.697 176.712 174.900 0.191 0.000 1.176 38 G CA 0.983 46.161 45.100 0.131 0.000 0.786 38 G HN 0.405 nan 8.290 nan 0.000 0.533 39 A N 1.148 124.117 122.820 0.249 0.000 1.930 39 A HA 0.322 4.643 4.320 0.002 0.000 0.217 39 A C 2.782 180.579 177.584 0.355 0.000 1.175 39 A CA 2.082 54.323 52.037 0.340 0.000 0.627 39 A CB -0.701 18.541 19.000 0.403 0.000 0.815 39 A HN 0.721 nan 8.150 nan 0.000 0.443 40 A N -0.024 122.971 122.820 0.292 0.000 1.902 40 A HA 0.140 4.462 4.320 0.002 0.000 0.217 40 A C 2.491 180.193 177.584 0.196 0.000 1.181 40 A CA 2.098 54.275 52.037 0.234 0.000 0.623 40 A CB -0.976 18.151 19.000 0.213 0.000 0.818 40 A HN 1.038 nan 8.150 nan 0.000 0.443 41 A N -1.322 121.613 122.820 0.191 0.000 1.930 41 A HA -0.011 4.310 4.320 0.002 0.000 0.217 41 A C 2.044 179.731 177.584 0.173 0.000 1.175 41 A CA 1.527 53.656 52.037 0.153 0.000 0.627 41 A CB -0.679 18.399 19.000 0.132 0.000 0.815 41 A HN 0.726 nan 8.150 nan 0.000 0.443 42 F N 0.434 120.439 119.950 0.092 0.000 2.146 42 F HA -0.078 4.450 4.527 0.002 0.000 0.298 42 F C 1.757 177.632 175.800 0.124 0.000 1.096 42 F CA 1.587 59.642 58.000 0.091 0.000 1.275 42 F CB -0.182 38.853 39.000 0.059 0.000 1.008 42 F HN 0.125 nan 8.300 nan 0.000 0.480 43 L N -0.286 121.014 121.223 0.129 0.000 2.156 43 L HA -0.098 4.243 4.340 0.002 0.000 0.208 43 L C 2.580 179.466 176.870 0.027 0.000 1.095 43 L CA 0.928 55.774 54.840 0.010 0.000 0.770 43 L CB -0.532 41.567 42.059 0.066 0.000 0.914 43 L HN 0.010 nan 8.230 nan 0.000 0.439 44 R N -0.128 120.404 120.500 0.054 0.000 2.081 44 R HA -0.103 4.238 4.340 0.002 0.000 0.235 44 R C 2.451 178.758 176.300 0.011 0.000 1.131 44 R CA 1.353 57.484 56.100 0.051 0.000 0.960 44 R CB -0.101 30.235 30.300 0.060 0.000 0.856 44 R HN 0.229 nan 8.270 nan 0.000 0.436 45 R N -0.959 119.519 120.500 -0.036 0.000 2.120 45 R HA -0.110 4.231 4.340 0.002 0.000 0.234 45 R C 1.967 178.172 176.300 -0.159 0.000 1.123 45 R CA 1.092 57.136 56.100 -0.092 0.000 0.975 45 R CB -0.255 29.976 30.300 -0.115 0.000 0.866 45 R HN 0.444 nan 8.270 nan 0.000 0.446 46 H N -0.379 118.558 119.070 -0.223 0.000 2.502 46 H HA 0.104 4.661 4.556 0.002 0.000 0.283 46 H C 1.907 177.284 175.328 0.083 0.000 1.015 46 H CA 1.017 56.981 56.048 -0.140 0.000 1.298 46 H CB 0.364 29.956 29.762 -0.283 0.000 1.411 46 H HN 0.247 nan 8.280 nan 0.000 0.556 47 A N 0.671 123.601 122.820 0.185 0.000 1.898 47 A HA -0.169 4.153 4.320 0.002 0.000 0.216 47 A C 2.318 179.932 177.584 0.051 0.000 1.181 47 A CA 1.261 53.399 52.037 0.168 0.000 0.620 47 A CB -0.428 18.641 19.000 0.116 0.000 0.819 47 A HN 0.375 nan 8.150 nan 0.000 0.442 48 Q N -0.667 119.138 119.800 0.008 0.000 2.084 48 Q HA -0.230 4.111 4.340 0.002 0.000 0.202 48 Q C 2.107 178.084 176.000 -0.038 0.000 0.978 48 Q CA 1.799 57.592 55.803 -0.016 0.000 0.844 48 Q CB -0.121 28.603 28.738 -0.024 0.000 0.898 48 Q HN 0.826 nan 8.270 nan 0.000 0.426 49 E N 0.108 120.249 120.200 -0.100 0.000 2.058 49 E HA -0.255 4.096 4.350 0.002 0.000 0.194 49 E C 1.731 178.205 176.600 -0.210 0.000 0.997 49 E CA 1.369 57.675 56.400 -0.157 0.000 0.801 49 E CB 0.041 29.542 29.700 -0.332 0.000 0.746 49 E HN 0.180 nan 8.360 nan 0.000 0.450 50 E N -0.010 120.088 120.200 -0.171 0.000 2.204 50 E HA -0.175 4.176 4.350 0.002 0.000 0.195 50 E C 1.724 178.326 176.600 0.003 0.000 0.990 50 E CA 0.910 57.211 56.400 -0.165 0.000 0.821 50 E CB -0.134 29.563 29.700 -0.007 0.000 0.750 50 E HN 0.247 nan 8.360 nan 0.000 0.477 51 M N -0.125 119.484 119.600 0.016 0.000 2.159 51 M HA -0.123 4.358 4.480 0.002 0.000 0.263 51 M C 2.144 178.503 176.300 0.099 0.000 1.063 51 M CA 2.102 57.431 55.300 0.049 0.000 1.110 51 M CB -0.797 31.813 32.600 0.018 0.000 1.374 51 M HN 0.224 nan 8.290 nan 0.000 0.411 52 T N -2.771 111.849 114.554 0.109 0.000 2.867 52 T HA -0.168 4.183 4.350 0.002 0.000 0.268 52 T C 1.788 176.676 174.700 0.312 0.000 1.057 52 T CA 1.702 63.900 62.100 0.163 0.000 1.136 52 T CB -1.011 67.942 68.868 0.142 0.000 0.874 52 T HN 0.615 nan 8.240 nan 0.000 0.466 53 H N -0.207 119.007 119.070 0.238 0.000 2.387 53 H HA 0.044 4.601 4.556 0.002 0.000 0.299 53 H C 2.447 178.018 175.328 0.404 0.000 1.090 53 H CA 1.369 57.660 56.048 0.404 0.000 1.332 53 H CB -0.101 29.919 29.762 0.430 0.000 1.386 53 H HN 0.264 nan 8.280 nan 0.000 0.516 54 M N 1.132 120.966 119.600 0.391 0.000 2.099 54 M HA -0.195 4.286 4.480 0.002 0.000 0.262 54 M C 1.820 178.292 176.300 0.287 0.000 1.067 54 M CA 1.666 57.143 55.300 0.296 0.000 1.124 54 M CB -0.231 32.484 32.600 0.191 0.000 1.353 54 M HN 0.249 nan 8.290 nan 0.000 0.410 55 Q N -0.311 119.614 119.800 0.209 0.000 2.096 55 Q HA -0.184 4.157 4.340 0.002 0.000 0.204 55 Q C 2.188 178.343 176.000 0.258 0.000 0.982 55 Q CA 1.987 57.888 55.803 0.163 0.000 0.850 55 Q CB -0.257 28.519 28.738 0.064 0.000 0.901 55 Q HN 0.470 nan 8.270 nan 0.000 0.422 56 R N 0.128 120.786 120.500 0.265 0.000 2.091 56 R HA -0.149 4.192 4.340 0.002 0.000 0.238 56 R C 2.066 178.674 176.300 0.513 0.000 1.136 56 R CA 1.151 57.435 56.100 0.307 0.000 0.959 56 R CB -0.186 30.212 30.300 0.164 0.000 0.856 56 R HN 0.279 nan 8.270 nan 0.000 0.437 57 L N -0.644 120.896 121.223 0.528 0.000 2.056 57 L HA -0.165 4.176 4.340 0.002 0.000 0.207 57 L C 2.236 179.289 176.870 0.305 0.000 1.078 57 L CA 1.056 56.157 54.840 0.434 0.000 0.749 57 L CB -0.421 41.826 42.059 0.313 0.000 0.901 57 L HN 0.175 nan 8.230 nan 0.000 0.433 58 F N 1.221 121.264 119.950 0.155 0.000 2.126 58 F HA -0.305 4.224 4.527 0.002 0.000 0.299 58 F C 2.151 177.986 175.800 0.058 0.000 1.096 58 F CA 1.949 60.003 58.000 0.089 0.000 1.255 58 F CB -0.122 38.928 39.000 0.082 0.000 0.997 58 F HN 0.150 nan 8.300 nan 0.000 0.479 59 D N -1.193 119.409 120.400 0.336 0.000 2.117 59 D HA -0.213 4.428 4.640 0.002 0.000 0.198 59 D C 1.942 178.271 176.300 0.049 0.000 0.982 59 D CA 1.322 55.437 54.000 0.191 0.000 0.828 59 D CB -0.777 40.137 40.800 0.190 0.000 0.967 59 D HN 0.399 nan 8.370 nan 0.000 0.464 60 Y N 1.285 121.518 120.300 -0.111 0.000 2.181 60 Y HA -0.141 4.410 4.550 0.002 0.000 0.288 60 Y C 2.104 177.843 175.900 -0.268 0.000 1.146 60 Y CA 1.238 59.131 58.100 -0.344 0.000 1.164 60 Y CB -0.436 37.462 38.460 -0.937 0.000 0.982 60 Y HN -0.077 nan 8.280 nan 0.000 0.515 61 L N -0.453 120.630 121.223 -0.234 0.000 2.083 61 L HA -0.226 4.115 4.340 0.002 0.000 0.209 61 L C 2.597 179.283 176.870 -0.306 0.000 1.083 61 L CA 2.024 56.688 54.840 -0.293 0.000 0.752 61 L CB -0.808 41.121 42.059 -0.217 0.000 0.899 61 L HN 0.430 nan 8.230 nan 0.000 0.433 62 T N -4.975 109.421 114.554 -0.264 0.000 2.896 62 T HA -0.119 4.232 4.350 0.002 0.000 0.263 62 T C 1.505 176.099 174.700 -0.177 0.000 1.050 62 T CA 0.903 62.879 62.100 -0.208 0.000 1.140 62 T CB -0.277 68.499 68.868 -0.153 0.000 0.877 62 T HN 0.128 nan 8.240 nan 0.000 0.457 63 D N 2.398 122.683 120.400 -0.192 0.000 2.182 63 D HA -0.064 4.577 4.640 0.002 0.000 0.201 63 D C 2.181 178.342 176.300 -0.232 0.000 0.986 63 D CA 1.860 55.753 54.000 -0.178 0.000 0.847 63 D CB -0.543 40.154 40.800 -0.171 0.000 0.942 63 D HN 0.716 nan 8.370 nan 0.000 0.467 64 T N -3.038 111.306 114.554 -0.351 0.000 3.272 64 T HA 0.346 4.697 4.350 0.002 0.000 0.250 64 T C 1.395 175.964 174.700 -0.218 0.000 1.082 64 T CA 0.320 62.221 62.100 -0.332 0.000 0.968 64 T CB -0.031 68.538 68.868 -0.498 0.000 1.015 64 T HN 0.185 nan 8.240 nan 0.000 0.563 65 G N 1.496 110.190 108.800 -0.177 0.000 2.221 65 G HA2 -0.230 3.731 3.960 0.002 0.000 0.265 65 G HA3 -0.230 3.731 3.960 0.002 0.000 0.265 65 G C -0.204 174.617 174.900 -0.132 0.000 1.041 65 G CA -0.190 44.832 45.100 -0.130 0.000 0.807 65 G HN 0.624 nan 8.290 nan 0.000 0.502 66 N N -1.090 117.511 118.700 -0.164 0.000 2.457 66 N HA 0.646 5.387 4.740 0.002 0.000 0.290 66 N C -0.897 174.512 175.510 -0.168 0.000 1.232 66 N CA -0.755 52.203 53.050 -0.153 0.000 0.852 66 N CB 1.802 40.189 38.487 -0.166 0.000 1.313 66 N HN 0.174 nan 8.380 nan 0.000 0.522 67 L N 2.981 124.114 121.223 -0.149 0.000 2.295 67 L HA 0.456 4.797 4.340 0.002 0.000 0.281 67 L C -2.293 174.461 176.870 -0.194 0.000 1.018 67 L CA -1.744 52.998 54.840 -0.164 0.000 0.841 67 L CB 0.637 42.635 42.059 -0.102 0.000 1.218 67 L HN 0.346 nan 8.230 nan 0.000 0.424 68 P HA 0.153 nan 4.420 nan 0.000 0.268 68 P C -1.155 176.046 177.300 -0.165 0.000 1.205 68 P CA -0.173 62.725 63.100 -0.336 0.000 0.771 68 P CB 0.559 31.753 31.700 -0.843 0.000 0.858 69 R N 3.038 123.503 120.500 -0.057 0.000 2.451 69 R HA 0.453 4.794 4.340 0.002 0.000 0.307 69 R C -0.517 175.821 176.300 0.064 0.000 0.965 69 R CA -0.585 55.521 56.100 0.010 0.000 0.865 69 R CB 0.433 30.731 30.300 -0.004 0.000 1.174 69 R HN 0.389 nan 8.270 nan 0.000 0.455 70 I N 4.794 125.430 120.570 0.110 0.000 2.379 70 I HA 0.123 4.294 4.170 0.002 0.000 0.290 70 I C 0.089 176.252 176.117 0.077 0.000 1.063 70 I CA -0.431 60.940 61.300 0.119 0.000 1.351 70 I CB 0.684 38.770 38.000 0.144 0.000 1.410 70 I HN 0.600 nan 8.210 nan 0.000 0.505 71 N N 4.064 122.803 118.700 0.066 0.000 2.447 71 N HA 0.264 5.005 4.740 0.002 0.000 0.271 71 N C -0.118 175.422 175.510 0.050 0.000 1.226 71 N CA -0.424 52.654 53.050 0.047 0.000 0.980 71 N CB 0.688 39.195 38.487 0.034 0.000 1.206 71 N HN 0.411 nan 8.380 nan 0.000 0.558 72 T N 0.602 115.179 114.554 0.038 0.000 2.934 72 T HA 0.129 4.480 4.350 0.002 0.000 0.306 72 T C 0.122 174.853 174.700 0.052 0.000 1.042 72 T CA -0.048 62.076 62.100 0.040 0.000 1.145 72 T CB 0.128 69.013 68.868 0.028 0.000 0.982 72 T HN 0.087 nan 8.240 nan 0.000 0.544 73 V N 4.326 124.283 119.914 0.072 0.000 2.347 73 V HA 0.280 4.401 4.120 0.002 0.000 0.280 73 V C 0.522 176.689 176.094 0.122 0.000 1.021 73 V CA -0.849 61.520 62.300 0.115 0.000 0.847 73 V CB 1.259 33.165 31.823 0.138 0.000 0.990 73 V HN 0.838 nan 8.190 nan 0.000 0.444 74 E N 1.990 122.266 120.200 0.126 0.000 2.404 74 E HA 0.169 4.520 4.350 0.002 0.000 0.261 74 E C 0.433 177.157 176.600 0.207 0.000 1.074 74 E CA -0.018 56.456 56.400 0.122 0.000 0.917 74 E CB 0.763 30.500 29.700 0.060 0.000 0.965 74 E HN 0.750 nan 8.360 nan 0.000 0.433 75 S N 2.852 118.644 115.700 0.153 0.000 2.537 75 S HA 0.060 4.531 4.470 0.002 0.000 0.286 75 S C -1.589 173.142 174.600 0.218 0.000 1.299 75 S CA -1.208 57.088 58.200 0.160 0.000 1.067 75 S CB 0.540 63.816 63.200 0.127 0.000 0.864 75 S HN 0.367 nan 8.310 nan 0.000 0.494 76 P HA 0.144 nan 4.420 nan 0.000 0.257 76 P C 0.053 177.413 177.300 0.100 0.000 1.281 76 P CA -0.291 62.862 63.100 0.089 0.000 0.826 76 P CB -0.184 31.402 31.700 -0.191 0.000 1.237 77 F N 2.192 122.159 119.950 0.029 0.000 2.578 77 F HA 0.328 4.856 4.527 0.002 0.000 0.376 77 F C 0.231 176.016 175.800 -0.024 0.000 1.085 77 F CA 0.261 58.273 58.000 0.019 0.000 1.260 77 F CB 0.436 39.447 39.000 0.018 0.000 1.095 77 F HN 0.092 nan 8.300 nan 0.000 0.573 78 A N 5.124 127.408 122.820 -0.894 0.000 2.599 78 A HA 0.547 4.868 4.320 0.002 0.000 0.290 78 A C -1.451 175.504 177.584 -1.048 0.000 1.101 78 A CA -1.004 50.590 52.037 -0.739 0.000 0.674 78 A CB 1.271 19.930 19.000 -0.569 0.000 1.277 78 A HN 0.617 nan 8.150 nan 0.000 0.419 79 E N 0.160 119.909 120.200 -0.752 0.000 2.204 79 E HA 0.566 4.917 4.350 0.002 0.000 0.276 79 E C -1.735 174.381 176.600 -0.807 0.000 0.974 79 E CA -0.141 55.939 56.400 -0.532 0.000 0.815 79 E CB 1.650 31.271 29.700 -0.132 0.000 1.119 79 E HN 0.522 nan 8.360 nan 0.000 0.393 80 Y N -0.181 119.994 120.300 -0.209 0.000 2.425 80 Y HA 0.127 4.678 4.550 0.002 0.000 0.344 80 Y C 1.031 176.878 175.900 -0.088 0.000 0.969 80 Y CA -0.696 57.167 58.100 -0.394 0.000 1.052 80 Y CB 2.131 39.935 38.460 -1.092 0.000 1.215 80 Y HN 0.402 nan 8.280 nan 0.000 0.451 81 S N 0.667 116.418 115.700 0.085 0.000 2.496 81 S HA 0.037 4.508 4.470 0.002 0.000 0.224 81 S C 0.252 174.971 174.600 0.198 0.000 0.996 81 S CA 0.588 58.880 58.200 0.153 0.000 0.927 81 S CB -0.104 63.152 63.200 0.093 0.000 0.774 81 S HN 0.680 nan 8.310 nan 0.000 0.524 82 S N -0.530 115.235 115.700 0.109 0.000 2.615 82 S HA 0.442 4.913 4.470 0.002 0.000 0.268 82 S C 0.033 174.600 174.600 -0.056 0.000 1.146 82 S CA -0.828 57.465 58.200 0.154 0.000 0.818 82 S CB 0.737 63.996 63.200 0.099 0.000 1.111 82 S HN -0.023 nan 8.310 nan 0.000 0.465 83 L N 1.350 122.593 121.223 0.033 0.000 2.083 83 L HA 0.076 4.417 4.340 0.002 0.000 0.209 83 L C 1.921 178.748 176.870 -0.071 0.000 1.083 83 L CA 2.511 57.278 54.840 -0.123 0.000 0.752 83 L CB -0.911 40.939 42.059 -0.348 0.000 0.899 83 L HN 0.981 nan 8.230 nan 0.000 0.433 84 D N -0.862 119.511 120.400 -0.044 0.000 2.084 84 D HA -0.280 4.361 4.640 0.002 0.000 0.194 84 D C 2.153 178.438 176.300 -0.025 0.000 0.990 84 D CA 1.526 55.517 54.000 -0.015 0.000 0.826 84 D CB -0.075 40.715 40.800 -0.016 0.000 0.971 84 D HN 0.525 nan 8.370 nan 0.000 0.453 85 E N -0.146 120.017 120.200 -0.061 0.000 2.118 85 E HA -0.203 4.149 4.350 0.002 0.000 0.195 85 E C 2.280 178.784 176.600 -0.160 0.000 0.992 85 E CA 0.619 56.981 56.400 -0.062 0.000 0.804 85 E CB -0.229 29.453 29.700 -0.029 0.000 0.741 85 E HN 0.401 nan 8.360 nan 0.000 0.458 86 L N -0.130 120.859 121.223 -0.390 0.000 1.994 86 L HA -0.173 4.168 4.340 0.002 0.000 0.208 86 L C 2.246 178.800 176.870 -0.527 0.000 1.071 86 L CA 1.483 55.851 54.840 -0.786 0.000 0.745 86 L CB -0.305 41.039 42.059 -1.192 0.000 0.892 86 L HN 0.134 nan 8.230 nan 0.000 0.431 87 F N -0.015 119.778 119.950 -0.261 0.000 2.293 87 F HA -0.187 4.341 4.527 0.002 0.000 0.300 87 F C 2.658 178.439 175.800 -0.033 0.000 1.086 87 F CA 1.307 59.233 58.000 -0.124 0.000 1.375 87 F CB -0.361 38.559 39.000 -0.134 0.000 1.045 87 F HN 0.200 nan 8.300 nan 0.000 0.516 88 Q N -0.235 119.626 119.800 0.101 0.000 2.119 88 Q HA -0.172 4.169 4.340 0.002 0.000 0.201 88 Q C 2.102 178.172 176.000 0.117 0.000 0.972 88 Q CA 1.118 56.993 55.803 0.120 0.000 0.847 88 Q CB -0.048 28.731 28.738 0.069 0.000 0.903 88 Q HN 0.317 nan 8.270 nan 0.000 0.433 89 E N -0.374 119.841 120.200 0.025 0.000 2.152 89 E HA -0.118 4.233 4.350 0.002 0.000 0.192 89 E C 2.096 178.725 176.600 0.048 0.000 0.983 89 E CA 1.624 58.043 56.400 0.033 0.000 0.818 89 E CB -0.071 29.636 29.700 0.011 0.000 0.758 89 E HN 0.505 nan 8.360 nan 0.000 0.467 90 T N -0.704 113.849 114.554 -0.001 0.000 2.777 90 T HA -0.190 4.161 4.350 0.002 0.000 0.266 90 T C 1.992 176.687 174.700 -0.010 0.000 1.040 90 T CA 1.079 63.167 62.100 -0.019 0.000 1.141 90 T CB -0.669 68.140 68.868 -0.098 0.000 0.868 90 T HN 0.098 nan 8.240 nan 0.000 0.444 91 Y N 2.485 122.774 120.300 -0.019 0.000 2.145 91 Y HA 0.000 4.551 4.550 0.002 0.000 0.286 91 Y C 2.303 178.195 175.900 -0.012 0.000 1.145 91 Y CA 1.331 59.425 58.100 -0.010 0.000 1.148 91 Y CB -0.414 38.093 38.460 0.078 0.000 0.981 91 Y HN -0.046 nan 8.280 nan 0.000 0.507 92 K N -0.568 119.816 120.400 -0.027 0.000 2.057 92 K HA -0.199 4.122 4.320 0.002 0.000 0.207 92 K C 2.115 178.667 176.600 -0.081 0.000 1.049 92 K CA 1.885 58.109 56.287 -0.105 0.000 0.931 92 K CB -0.908 31.597 32.500 0.008 0.000 0.714 92 K HN 0.543 nan 8.250 nan 0.000 0.440 93 H N 0.760 119.786 119.070 -0.074 0.000 2.353 93 H HA -0.014 4.543 4.556 0.002 0.000 0.300 93 H C 1.576 176.863 175.328 -0.068 0.000 1.090 93 H CA 1.676 57.703 56.048 -0.035 0.000 1.327 93 H CB 0.301 30.088 29.762 0.041 0.000 1.383 93 H HN 0.138 nan 8.280 nan 0.000 0.508 94 E N 0.444 120.581 120.200 -0.105 0.000 2.110 94 E HA -0.181 4.170 4.350 0.002 0.000 0.193 94 E C 2.198 178.683 176.600 -0.190 0.000 0.988 94 E CA 0.952 57.257 56.400 -0.158 0.000 0.804 94 E CB -0.100 29.453 29.700 -0.245 0.000 0.745 94 E HN 0.692 nan 8.360 nan 0.000 0.458 95 Q N 0.154 119.792 119.800 -0.269 0.000 2.084 95 Q HA -0.147 4.194 4.340 0.002 0.000 0.202 95 Q C 2.350 178.241 176.000 -0.183 0.000 0.978 95 Q CA 0.932 56.582 55.803 -0.254 0.000 0.844 95 Q CB -0.202 28.333 28.738 -0.338 0.000 0.898 95 Q HN 0.149 nan 8.270 nan 0.000 0.426 96 L N 0.704 121.804 121.223 -0.204 0.000 2.079 96 L HA -0.185 4.157 4.340 0.002 0.000 0.210 96 L C 1.912 178.674 176.870 -0.181 0.000 1.081 96 L CA 1.634 56.359 54.840 -0.191 0.000 0.752 96 L CB -0.333 41.579 42.059 -0.244 0.000 0.896 96 L HN 0.187 nan 8.230 nan 0.000 0.433 97 I N -0.983 119.461 120.570 -0.211 0.000 2.202 97 I HA -0.287 3.884 4.170 0.002 0.000 0.242 97 I C 2.254 178.337 176.117 -0.057 0.000 1.091 97 I CA 1.672 62.900 61.300 -0.120 0.000 1.368 97 I CB -0.706 37.254 38.000 -0.067 0.000 1.058 97 I HN 0.272 nan 8.210 nan 0.000 0.410 98 T N -0.146 114.373 114.554 -0.058 0.000 2.720 98 T HA -0.293 4.058 4.350 0.002 0.000 0.268 98 T C 1.806 176.486 174.700 -0.034 0.000 1.037 98 T CA 1.768 63.849 62.100 -0.032 0.000 1.144 98 T CB -0.270 68.576 68.868 -0.037 0.000 0.864 98 T HN 0.287 nan 8.240 nan 0.000 0.444 99 Q N 1.022 120.790 119.800 -0.054 0.000 2.084 99 Q HA -0.090 4.252 4.340 0.002 0.000 0.202 99 Q C 2.134 178.115 176.000 -0.032 0.000 0.978 99 Q CA 1.465 57.242 55.803 -0.044 0.000 0.844 99 Q CB -0.076 28.628 28.738 -0.057 0.000 0.898 99 Q HN 0.192 nan 8.270 nan 0.000 0.426 100 K N -0.021 120.354 120.400 -0.040 0.000 2.211 100 K HA -0.045 4.276 4.320 0.002 0.000 0.203 100 K C 1.869 178.456 176.600 -0.021 0.000 1.050 100 K CA 0.641 56.910 56.287 -0.029 0.000 0.945 100 K CB -0.095 32.381 32.500 -0.039 0.000 0.732 100 K HN 0.324 nan 8.250 nan 0.000 0.451 101 I N 1.873 122.428 120.570 -0.024 0.000 2.353 101 I HA -0.202 3.969 4.170 0.002 0.000 0.248 101 I C 1.635 177.752 176.117 -0.001 0.000 1.119 101 I CA 0.985 62.268 61.300 -0.028 0.000 1.417 101 I CB -0.927 37.063 38.000 -0.017 0.000 1.078 101 I HN 0.137 nan 8.210 nan 0.000 0.421 102 N N 1.116 119.822 118.700 0.010 0.000 2.142 102 N HA -0.170 4.571 4.740 0.002 0.000 0.186 102 N C 1.710 177.267 175.510 0.079 0.000 1.023 102 N CA 1.119 54.192 53.050 0.038 0.000 0.852 102 N CB -0.184 38.313 38.487 0.017 0.000 0.998 102 N HN 0.462 nan 8.380 nan 0.000 0.424 103 E N 0.537 120.771 120.200 0.057 0.000 2.153 103 E HA -0.087 4.265 4.350 0.002 0.000 0.194 103 E C 1.957 178.625 176.600 0.113 0.000 0.988 103 E CA 0.415 56.871 56.400 0.093 0.000 0.811 103 E CB -0.045 29.684 29.700 0.049 0.000 0.746 103 E HN 0.293 nan 8.360 nan 0.000 0.466 104 L N 0.361 121.624 121.223 0.067 0.000 2.109 104 L HA -0.116 4.225 4.340 0.002 0.000 0.207 104 L C 2.460 179.391 176.870 0.101 0.000 1.086 104 L CA 0.783 55.657 54.840 0.057 0.000 0.760 104 L CB -0.233 41.831 42.059 0.009 0.000 0.910 104 L HN 0.139 nan 8.230 nan 0.000 0.437 105 A N -0.911 121.986 122.820 0.128 0.000 1.898 105 A HA -0.304 4.017 4.320 0.002 0.000 0.216 105 A C 2.045 179.824 177.584 0.325 0.000 1.181 105 A CA 1.844 54.023 52.037 0.237 0.000 0.620 105 A CB -0.765 18.343 19.000 0.180 0.000 0.819 105 A HN 0.536 nan 8.150 nan 0.000 0.442 106 H N 0.191 119.343 119.070 0.138 0.000 2.321 106 H HA 0.028 4.585 4.556 0.002 0.000 0.300 106 H C 2.198 177.558 175.328 0.053 0.000 1.087 106 H CA 1.967 58.068 56.048 0.088 0.000 1.319 106 H CB -0.407 29.386 29.762 0.052 0.000 1.379 106 H HN 0.365 nan 8.280 nan 0.000 0.501 107 A N 0.939 123.752 122.820 -0.011 0.000 1.908 107 A HA -0.138 4.184 4.320 0.002 0.000 0.218 107 A C 2.660 180.195 177.584 -0.082 0.000 1.181 107 A CA 2.125 54.109 52.037 -0.087 0.000 0.627 107 A CB -1.457 17.541 19.000 -0.003 0.000 0.818 107 A HN 0.635 nan 8.150 nan 0.000 0.445 108 A N -1.098 121.730 122.820 0.012 0.000 1.902 108 A HA -0.139 4.182 4.320 0.002 0.000 0.217 108 A C 2.227 179.747 177.584 -0.107 0.000 1.181 108 A CA 1.993 54.041 52.037 0.018 0.000 0.623 108 A CB -0.483 18.623 19.000 0.177 0.000 0.818 108 A HN 0.444 nan 8.150 nan 0.000 0.443 109 M N 0.180 119.713 119.600 -0.111 0.000 2.067 109 M HA -0.140 4.341 4.480 0.002 0.000 0.260 109 M C 2.546 178.696 176.300 -0.251 0.000 1.069 109 M CA 2.355 57.505 55.300 -0.250 0.000 1.117 109 M CB -1.740 30.732 32.600 -0.213 0.000 1.334 109 M HN 0.735 nan 8.290 nan 0.000 0.407 110 T N -1.048 113.346 114.554 -0.267 0.000 2.803 110 T HA -0.134 4.217 4.350 0.002 0.000 0.269 110 T C 1.279 175.872 174.700 -0.179 0.000 1.052 110 T CA 1.493 63.454 62.100 -0.233 0.000 1.136 110 T CB -0.518 68.171 68.868 -0.297 0.000 0.864 110 T HN 0.268 nan 8.240 nan 0.000 0.467 111 N N 1.664 120.253 118.700 -0.184 0.000 2.322 111 N HA 0.081 4.822 4.740 0.002 0.000 0.194 111 N C 0.168 175.546 175.510 -0.219 0.000 1.126 111 N CA 0.161 53.117 53.050 -0.156 0.000 0.845 111 N CB -0.121 38.297 38.487 -0.115 0.000 0.976 111 N HN 0.644 nan 8.380 nan 0.000 0.475 112 Q N 0.000 119.595 119.800 -0.343 0.000 2.461 112 Q HA -0.198 4.144 4.340 0.002 0.000 0.273 112 Q C -0.791 174.773 176.000 -0.727 0.000 1.163 112 Q CA 0.617 56.040 55.803 -0.633 0.000 0.929 112 Q CB -1.539 27.032 28.738 -0.279 0.000 1.334 112 Q HN 0.259 nan 8.270 nan 0.000 0.499 113 D N -0.513 119.591 120.400 -0.494 0.000 2.563 113 D HA 0.100 4.742 4.640 0.002 0.000 0.222 113 D C 0.256 176.445 176.300 -0.184 0.000 1.145 113 D CA -0.266 53.590 54.000 -0.241 0.000 1.001 113 D CB -0.039 40.717 40.800 -0.075 0.000 1.049 113 D HN 0.176 nan 8.370 nan 0.000 0.515 114 Y N 1.548 121.907 120.300 0.099 0.000 2.293 114 Y HA 0.001 4.552 4.550 0.002 0.000 0.291 114 Y C -0.671 175.355 175.900 0.209 0.000 1.137 114 Y CA 0.469 58.657 58.100 0.147 0.000 1.202 114 Y CB -1.390 37.121 38.460 0.086 0.000 0.990 114 Y HN 0.400 nan 8.280 nan 0.000 0.537 115 P HA -0.105 nan 4.420 nan 0.000 0.215 115 P C 1.570 179.038 177.300 0.281 0.000 1.157 115 P CA 2.195 65.458 63.100 0.273 0.000 0.863 115 P CB -0.045 31.797 31.700 0.236 0.000 0.787 116 T N -0.906 113.805 114.554 0.262 0.000 2.821 116 T HA -0.135 4.217 4.350 0.002 0.000 0.267 116 T C 1.466 176.282 174.700 0.193 0.000 1.046 116 T CA 0.894 63.100 62.100 0.176 0.000 1.139 116 T CB -1.001 67.979 68.868 0.187 0.000 0.871 116 T HN 0.019 nan 8.240 nan 0.000 0.454 117 F N 2.843 122.854 119.950 0.102 0.000 2.171 117 F HA -0.097 4.432 4.527 0.002 0.000 0.300 117 F C 2.244 178.117 175.800 0.121 0.000 1.090 117 F CA 1.124 59.186 58.000 0.103 0.000 1.293 117 F CB -0.376 38.698 39.000 0.123 0.000 1.013 117 F HN 0.110 nan 8.300 nan 0.000 0.486 118 N N 0.143 118.985 118.700 0.236 0.000 2.084 118 N HA -0.271 4.470 4.740 0.002 0.000 0.190 118 N C 2.211 177.755 175.510 0.057 0.000 1.030 118 N CA 1.695 54.827 53.050 0.138 0.000 0.849 118 N CB -0.652 37.967 38.487 0.221 0.000 1.012 118 N HN 0.446 nan 8.380 nan 0.000 0.423 119 F N 1.755 121.658 119.950 -0.077 0.000 2.171 119 F HA -0.050 4.478 4.527 0.002 0.000 0.300 119 F C 2.100 177.875 175.800 -0.042 0.000 1.090 119 F CA 0.950 58.866 58.000 -0.140 0.000 1.293 119 F CB -0.215 38.486 39.000 -0.499 0.000 1.013 119 F HN -0.005 nan 8.300 nan 0.000 0.486 120 L N 0.205 121.322 121.223 -0.177 0.000 2.275 120 L HA -0.183 4.158 4.340 0.002 0.000 0.215 120 L C 2.430 179.202 176.870 -0.164 0.000 1.119 120 L CA 0.409 55.130 54.840 -0.199 0.000 0.790 120 L CB -0.737 41.229 42.059 -0.155 0.000 0.919 120 L HN 0.166 nan 8.230 nan 0.000 0.443 121 Q N -0.816 118.841 119.800 -0.239 0.000 2.197 121 Q HA -0.276 4.065 4.340 0.002 0.000 0.207 121 Q C 1.831 177.759 176.000 -0.119 0.000 0.984 121 Q CA 1.743 57.421 55.803 -0.208 0.000 0.869 121 Q CB -0.590 28.036 28.738 -0.186 0.000 0.906 121 Q HN 0.647 nan 8.270 nan 0.000 0.426 122 W N 0.302 121.433 121.300 -0.283 0.000 2.358 122 W HA -0.230 4.431 4.660 0.002 0.000 0.303 122 W C 1.590 177.875 176.519 -0.389 0.000 1.208 122 W CA 1.365 58.505 57.345 -0.341 0.000 1.274 122 W CB -0.518 28.662 29.460 -0.468 0.000 1.138 122 W HN 0.147 nan 8.180 nan 0.000 0.515 123 Y N -0.402 119.718 120.300 -0.300 0.000 2.242 123 Y HA -0.224 4.327 4.550 0.003 0.000 0.291 123 Y C 2.496 178.172 175.900 -0.374 0.000 1.137 123 Y CA 1.889 59.730 58.100 -0.432 0.000 1.181 123 Y CB -1.121 37.202 38.460 -0.228 0.000 0.989 123 Y HN -0.240 nan 8.280 nan 0.000 0.527 124 V N -0.982 118.852 119.914 -0.134 0.000 2.295 124 V HA -0.304 3.817 4.120 0.002 0.000 0.246 124 V C 2.500 178.505 176.094 -0.150 0.000 1.049 124 V CA 2.064 64.294 62.300 -0.117 0.000 1.024 124 V CB -0.980 30.772 31.823 -0.118 0.000 0.648 124 V HN 0.476 nan 8.190 nan 0.000 0.447 125 S N -0.635 114.924 115.700 -0.235 0.000 2.348 125 S HA -0.227 4.244 4.470 0.002 0.000 0.221 125 S C 2.041 176.497 174.600 -0.239 0.000 1.033 125 S CA 1.606 59.674 58.200 -0.219 0.000 1.010 125 S CB -0.321 62.733 63.200 -0.244 0.000 0.891 125 S HN 0.594 nan 8.310 nan 0.000 0.442 126 E N 0.786 120.681 120.200 -0.509 0.000 2.049 126 E HA -0.149 4.202 4.350 0.002 0.000 0.198 126 E C 2.393 178.891 176.600 -0.171 0.000 1.007 126 E CA 1.191 57.303 56.400 -0.480 0.000 0.809 126 E CB -0.545 28.555 29.700 -0.999 0.000 0.749 126 E HN 0.529 nan 8.360 nan 0.000 0.450 127 Q N -0.178 119.542 119.800 -0.134 0.000 2.152 127 Q HA -0.197 4.145 4.340 0.002 0.000 0.206 127 Q C 2.092 178.121 176.000 0.048 0.000 0.985 127 Q CA 1.610 57.414 55.803 0.003 0.000 0.863 127 Q CB -0.686 28.056 28.738 0.006 0.000 0.904 127 Q HN 0.527 nan 8.270 nan 0.000 0.422 128 H N 0.532 119.576 119.070 -0.043 0.000 2.353 128 H HA -0.049 4.508 4.556 0.002 0.000 0.300 128 H C 1.927 177.270 175.328 0.024 0.000 1.090 128 H CA 1.901 57.944 56.048 -0.009 0.000 1.327 128 H CB 0.231 29.973 29.762 -0.033 0.000 1.383 128 H HN 0.266 nan 8.280 nan 0.000 0.508 129 E N -0.104 120.115 120.200 0.032 0.000 2.031 129 E HA -0.179 4.173 4.350 0.002 0.000 0.193 129 E C 2.184 178.820 176.600 0.060 0.000 0.994 129 E CA 1.178 57.587 56.400 0.014 0.000 0.800 129 E CB 0.118 29.841 29.700 0.039 0.000 0.752 129 E HN 0.586 nan 8.360 nan 0.000 0.447 130 E N 0.726 121.009 120.200 0.138 0.000 2.049 130 E HA -0.239 4.112 4.350 0.002 0.000 0.198 130 E C 2.015 178.823 176.600 0.346 0.000 1.007 130 E CA 1.158 57.743 56.400 0.308 0.000 0.809 130 E CB -0.336 29.550 29.700 0.309 0.000 0.749 130 E HN 0.365 nan 8.360 nan 0.000 0.450 131 E N 0.668 120.987 120.200 0.199 0.000 2.058 131 E HA -0.225 4.127 4.350 0.002 0.000 0.194 131 E C 2.169 178.904 176.600 0.226 0.000 0.997 131 E CA 1.413 57.959 56.400 0.243 0.000 0.801 131 E CB -0.088 29.680 29.700 0.112 0.000 0.746 131 E HN 0.115 nan 8.360 nan 0.000 0.450 132 K N 0.744 121.161 120.400 0.029 0.000 2.032 132 K HA -0.221 4.100 4.320 0.002 0.000 0.209 132 K C 2.225 178.821 176.600 -0.007 0.000 1.048 132 K CA 1.238 57.500 56.287 -0.040 0.000 0.927 132 K CB -0.213 32.196 32.500 -0.152 0.000 0.712 132 K HN 0.037 nan 8.250 nan 0.000 0.441 133 L N 0.516 121.761 121.223 0.038 0.000 1.989 133 L HA -0.117 4.224 4.340 0.002 0.000 0.211 133 L C 2.001 178.797 176.870 -0.123 0.000 1.071 133 L CA 1.800 56.619 54.840 -0.035 0.000 0.749 133 L CB -0.610 41.459 42.059 0.016 0.000 0.890 133 L HN 0.205 nan 8.230 nan 0.000 0.431 134 F N -0.170 119.781 119.950 0.002 0.000 2.293 134 F HA -0.164 4.364 4.527 0.002 0.000 0.300 134 F C 2.438 178.091 175.800 -0.245 0.000 1.086 134 F CA 1.481 59.468 58.000 -0.022 0.000 1.375 134 F CB -0.486 38.619 39.000 0.176 0.000 1.045 134 F HN 0.129 nan 8.300 nan 0.000 0.516 135 K N 0.956 121.260 120.400 -0.159 0.000 2.057 135 K HA -0.151 4.170 4.320 0.002 0.000 0.206 135 K C 2.237 178.639 176.600 -0.330 0.000 1.050 135 K CA 1.842 57.836 56.287 -0.489 0.000 0.935 135 K CB -0.735 31.601 32.500 -0.273 0.000 0.715 135 K HN 0.199 nan 8.250 nan 0.000 0.439 136 S N -0.049 115.508 115.700 -0.238 0.000 2.399 136 S HA -0.116 4.355 4.470 0.002 0.000 0.231 136 S C 2.103 176.523 174.600 -0.301 0.000 1.022 136 S CA 1.217 59.277 58.200 -0.234 0.000 0.983 136 S CB -0.587 62.494 63.200 -0.198 0.000 0.803 136 S HN 0.345 nan 8.310 nan 0.000 0.480 137 I N 1.282 121.621 120.570 -0.384 0.000 2.202 137 I HA -0.111 4.060 4.170 0.002 0.000 0.242 137 I C 2.454 178.310 176.117 -0.436 0.000 1.091 137 I CA 1.319 62.306 61.300 -0.522 0.000 1.368 137 I CB -0.322 37.222 38.000 -0.761 0.000 1.058 137 I HN 0.305 nan 8.210 nan 0.000 0.410 138 I N 0.474 120.837 120.570 -0.344 0.000 2.286 138 I HA -0.290 3.881 4.170 0.002 0.000 0.248 138 I C 2.029 178.012 176.117 -0.222 0.000 1.115 138 I CA 1.337 62.482 61.300 -0.259 0.000 1.392 138 I CB -0.545 37.299 38.000 -0.260 0.000 1.065 138 I HN 0.262 nan 8.210 nan 0.000 0.418 139 D N 1.244 121.507 120.400 -0.228 0.000 2.097 139 D HA -0.165 4.476 4.640 0.002 0.000 0.195 139 D C 2.181 178.383 176.300 -0.163 0.000 0.989 139 D CA 1.309 55.204 54.000 -0.175 0.000 0.827 139 D CB -0.146 40.555 40.800 -0.164 0.000 0.966 139 D HN 0.269 nan 8.370 nan 0.000 0.456 140 K N 0.184 120.466 120.400 -0.198 0.000 2.103 140 K HA -0.074 4.247 4.320 0.002 0.000 0.207 140 K C 2.320 178.820 176.600 -0.167 0.000 1.048 140 K CA 0.561 56.737 56.287 -0.184 0.000 0.930 140 K CB -0.160 32.205 32.500 -0.225 0.000 0.716 140 K HN 0.147 nan 8.250 nan 0.000 0.444 141 L N 0.633 121.736 121.223 -0.200 0.000 2.083 141 L HA -0.192 4.149 4.340 0.002 0.000 0.209 141 L C 2.353 179.160 176.870 -0.105 0.000 1.083 141 L CA 1.069 55.810 54.840 -0.164 0.000 0.752 141 L CB -0.270 41.673 42.059 -0.193 0.000 0.899 141 L HN 0.118 nan 8.230 nan 0.000 0.433 142 S N -0.271 115.368 115.700 -0.103 0.000 2.402 142 S HA -0.134 4.338 4.470 0.002 0.000 0.229 142 S C 1.753 176.318 174.600 -0.059 0.000 1.021 142 S CA 0.946 59.103 58.200 -0.071 0.000 0.974 142 S CB -0.146 63.011 63.200 -0.070 0.000 0.800 142 S HN 0.238 nan 8.310 nan 0.000 0.484 143 L N 1.101 122.281 121.223 -0.072 0.000 2.044 143 L HA 0.164 4.505 4.340 0.002 0.000 0.205 143 L C 1.944 178.786 176.870 -0.046 0.000 1.075 143 L CA 1.931 56.734 54.840 -0.061 0.000 0.747 143 L CB -0.516 41.499 42.059 -0.074 0.000 0.903 143 L HN 0.236 nan 8.230 nan 0.000 0.435 144 A N -1.824 120.968 122.820 -0.048 0.000 2.287 144 A HA 0.356 4.677 4.320 0.002 0.000 0.214 144 A C 1.985 179.572 177.584 0.006 0.000 1.228 144 A CA 0.362 52.389 52.037 -0.017 0.000 0.939 144 A CB -0.689 18.300 19.000 -0.019 0.000 0.992 144 A HN 0.390 nan 8.150 nan 0.000 0.502 145 G N 1.210 109.998 108.800 -0.021 0.000 2.615 145 G HA2 -0.140 3.822 3.960 0.002 0.000 0.213 145 G HA3 -0.140 3.822 3.960 0.002 0.000 0.213 145 G C 1.077 175.986 174.900 0.015 0.000 1.135 145 G CA 1.083 46.176 45.100 -0.013 0.000 0.772 145 G HN 0.706 nan 8.290 nan 0.000 0.542 146 K N 0.173 120.585 120.400 0.020 0.000 2.577 146 K HA 0.319 4.640 4.320 0.002 0.000 0.210 146 K C 0.254 176.883 176.600 0.049 0.000 1.048 146 K CA -0.086 56.221 56.287 0.033 0.000 1.188 146 K CB 0.260 32.774 32.500 0.023 0.000 0.910 146 K HN 0.165 nan 8.250 nan 0.000 0.483 147 S N -1.906 113.835 115.700 0.068 0.000 2.546 147 S HA 0.482 4.954 4.470 0.002 0.000 0.274 147 S C 0.959 175.624 174.600 0.109 0.000 1.121 147 S CA -0.681 57.568 58.200 0.080 0.000 0.887 147 S CB 1.492 64.738 63.200 0.076 0.000 1.094 147 S HN 0.121 nan 8.310 nan 0.000 0.474 148 G N 0.843 109.703 108.800 0.101 0.000 2.448 148 G HA2 -0.166 3.795 3.960 0.002 0.000 0.219 148 G HA3 -0.166 3.795 3.960 0.002 0.000 0.219 148 G C 0.982 175.959 174.900 0.129 0.000 1.127 148 G CA 1.030 46.201 45.100 0.119 0.000 0.766 148 G HN 0.884 nan 8.290 nan 0.000 0.552 149 E N 0.101 120.370 120.200 0.116 0.000 2.072 149 E HA -0.026 4.326 4.350 0.002 0.000 0.191 149 E C 2.658 179.449 176.600 0.319 0.000 0.985 149 E CA 0.966 57.460 56.400 0.156 0.000 0.801 149 E CB -0.426 29.380 29.700 0.177 0.000 0.750 149 E HN 0.323 nan 8.360 nan 0.000 0.452 150 G N 1.105 110.069 108.800 0.273 0.000 2.404 150 G HA2 -0.220 3.741 3.960 0.002 0.000 0.215 150 G HA3 -0.220 3.741 3.960 0.002 0.000 0.215 150 G C 1.579 176.608 174.900 0.214 0.000 1.174 150 G CA 0.549 45.812 45.100 0.272 0.000 0.780 150 G HN 0.182 nan 8.290 nan 0.000 0.537 151 L N -0.713 120.612 121.223 0.171 0.000 2.012 151 L HA -0.164 4.177 4.340 0.002 0.000 0.210 151 L C 2.612 179.595 176.870 0.189 0.000 1.073 151 L CA 1.757 56.691 54.840 0.157 0.000 0.748 151 L CB -0.609 41.596 42.059 0.244 0.000 0.891 151 L HN 0.350 nan 8.230 nan 0.000 0.431 152 Y N 0.102 120.433 120.300 0.051 0.000 2.151 152 Y HA -0.322 4.229 4.550 0.002 0.000 0.284 152 Y C 2.232 178.055 175.900 -0.128 0.000 1.166 152 Y CA 1.591 59.646 58.100 -0.075 0.000 1.163 152 Y CB -0.442 37.872 38.460 -0.243 0.000 0.974 152 Y HN -0.026 nan 8.280 nan 0.000 0.511 153 F N -0.348 119.559 119.950 -0.072 0.000 2.163 153 F HA -0.125 4.403 4.527 0.002 0.000 0.297 153 F C 2.216 177.907 175.800 -0.181 0.000 1.094 153 F CA 1.442 59.330 58.000 -0.187 0.000 1.290 153 F CB -0.785 38.188 39.000 -0.044 0.000 1.017 153 F HN 0.024 nan 8.300 nan 0.000 0.483 154 I N -0.002 120.600 120.570 0.054 0.000 2.226 154 I HA -0.291 3.880 4.170 0.002 0.000 0.245 154 I C 2.117 178.162 176.117 -0.120 0.000 1.100 154 I CA 1.697 62.954 61.300 -0.072 0.000 1.374 154 I CB -0.467 37.461 38.000 -0.120 0.000 1.057 154 I HN 0.041 nan 8.210 nan 0.000 0.413 155 D N 0.700 121.058 120.400 -0.071 0.000 2.149 155 D HA -0.218 4.423 4.640 0.002 0.000 0.198 155 D C 2.203 178.456 176.300 -0.079 0.000 0.990 155 D CA 1.359 55.345 54.000 -0.024 0.000 0.839 155 D CB 0.080 40.958 40.800 0.130 0.000 0.948 155 D HN 0.087 nan 8.370 nan 0.000 0.460 156 K N 0.001 120.298 120.400 -0.172 0.000 2.097 156 K HA -0.177 4.145 4.320 0.002 0.000 0.206 156 K C 2.109 178.651 176.600 -0.097 0.000 1.049 156 K CA 1.053 57.237 56.287 -0.171 0.000 0.933 156 K CB -0.100 32.234 32.500 -0.275 0.000 0.717 156 K HN 0.311 nan 8.250 nan 0.000 0.442 157 E N 0.922 121.062 120.200 -0.101 0.000 2.031 157 E HA -0.152 4.199 4.350 0.002 0.000 0.193 157 E C 2.069 178.591 176.600 -0.129 0.000 0.994 157 E CA 0.848 57.184 56.400 -0.107 0.000 0.800 157 E CB -0.020 29.599 29.700 -0.135 0.000 0.752 157 E HN 0.163 nan 8.360 nan 0.000 0.447 158 L N 0.965 122.078 121.223 -0.184 0.000 2.127 158 L HA -0.216 4.125 4.340 0.002 0.000 0.211 158 L C 2.681 179.545 176.870 -0.009 0.000 1.089 158 L CA 1.327 56.029 54.840 -0.229 0.000 0.757 158 L CB -0.594 41.292 42.059 -0.288 0.000 0.899 158 L HN 0.272 nan 8.230 nan 0.000 0.434 159 S N -1.088 114.620 115.700 0.013 0.000 2.440 159 S HA -0.196 4.275 4.470 0.002 0.000 0.240 159 S C 1.644 176.288 174.600 0.074 0.000 1.014 159 S CA 1.797 60.035 58.200 0.063 0.000 0.980 159 S CB -0.478 62.739 63.200 0.027 0.000 0.775 159 S HN 0.632 nan 8.310 nan 0.000 0.499 160 T N -2.449 112.135 114.554 0.050 0.000 2.969 160 T HA 0.386 4.738 4.350 0.002 0.000 0.258 160 T C 0.240 174.984 174.700 0.073 0.000 0.962 160 T CA -0.503 61.630 62.100 0.055 0.000 0.903 160 T CB -0.474 68.407 68.868 0.021 0.000 1.177 160 T HN 0.216 nan 8.240 nan 0.000 0.511 161 L N 4.542 125.798 121.223 0.054 0.000 2.678 161 L HA 0.102 4.443 4.340 0.002 0.000 0.285 161 L C 0.822 177.816 176.870 0.206 0.000 1.233 161 L CA 0.642 55.512 54.840 0.050 0.000 0.920 161 L CB -0.784 41.185 42.059 -0.150 0.000 1.176 161 L HN 0.598 nan 8.230 nan 0.000 0.495 162 D N 0.000 120.477 120.400 0.128 0.000 6.856 162 D HA 0.000 4.641 4.640 0.002 0.000 0.175 162 D CA 0.000 54.076 54.000 0.127 0.000 0.868 162 D CB 0.000 40.900 40.800 0.167 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683