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 1e00_1_B DATA FIRST_RESID 10 DATA SEQUENCE FELSGKWITS YIGSSDLEKI GENAPFQVFM RSIEFDDKES KVYLNFFSKE DATA SEQUENCE NGIcEEFSLI GTKQEGNTYD VNYAGNNKFV VSYASETALI ISNINVDEEG DATA SEQUENCE DKTIMTGLLG KGTDIEDQDL EKFKEVTREN GIPEENIVNI IERDDcPA 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.830 175.800 0.050 0.000 0.967 10 F CA 0.000 58.019 58.000 0.031 0.000 1.383 10 F CB 0.000 39.011 39.000 0.018 0.000 1.145 11 E N 3.975 124.041 120.200 -0.223 0.000 2.438 11 E HA 0.139 4.494 4.350 0.008 0.000 0.261 11 E C 0.728 177.191 176.600 -0.228 0.000 1.103 11 E CA 0.389 56.596 56.400 -0.322 0.000 0.959 11 E CB 0.427 30.159 29.700 0.052 0.000 0.958 11 E HN 0.317 nan 8.360 nan 0.000 0.447 12 L N 0.721 121.897 121.223 -0.078 0.000 2.558 12 L HA 0.168 4.513 4.340 0.008 0.000 0.225 12 L C 0.201 177.392 176.870 0.535 0.000 1.128 12 L CA 0.097 55.087 54.840 0.249 0.000 0.868 12 L CB -1.774 40.390 42.059 0.175 0.000 1.006 12 L HN 0.331 nan 8.230 nan 0.000 0.454 13 S N 0.993 116.929 115.700 0.393 0.000 2.537 13 S HA 0.531 5.006 4.470 0.008 0.000 0.286 13 S C 0.871 175.596 174.600 0.209 0.000 1.299 13 S CA 0.388 58.792 58.200 0.340 0.000 1.067 13 S CB 0.944 64.286 63.200 0.236 0.000 0.864 13 S HN 0.641 nan 8.310 nan 0.000 0.494 14 G N 1.943 110.853 108.800 0.184 0.000 2.317 14 G HA2 0.253 4.218 3.960 0.008 0.000 0.293 14 G HA3 0.253 4.218 3.960 0.008 0.000 0.293 14 G C -1.478 173.342 174.900 -0.133 0.000 1.287 14 G CA -1.079 43.983 45.100 -0.064 0.000 0.850 14 G HN 0.646 nan 8.290 nan 0.000 0.515 15 K N -0.263 119.975 120.400 -0.270 0.000 2.349 15 K HA 0.405 4.730 4.320 0.008 0.000 0.288 15 K C -1.309 175.077 176.600 -0.357 0.000 1.058 15 K CA -0.332 55.840 56.287 -0.191 0.000 0.953 15 K CB 0.415 32.827 32.500 -0.147 0.000 0.997 15 K HN 0.414 nan 8.250 nan 0.000 0.477 16 W N 5.233 126.544 121.300 0.018 0.000 2.839 16 W HA 0.401 5.066 4.660 0.009 0.000 0.334 16 W C -0.773 175.763 176.519 0.028 0.000 1.064 16 W CA -0.934 56.421 57.345 0.017 0.000 1.236 16 W CB 1.319 30.784 29.460 0.008 0.000 1.405 16 W HN 0.236 nan 8.180 nan 0.000 0.478 17 I N 2.321 123.051 120.570 0.267 0.000 2.530 17 I HA 0.324 4.498 4.170 0.008 0.000 0.297 17 I C 0.370 176.578 176.117 0.152 0.000 1.011 17 I CA -1.071 60.337 61.300 0.181 0.000 1.107 17 I CB 1.472 39.544 38.000 0.119 0.000 1.285 17 I HN 0.284 nan 8.210 nan 0.000 0.436 18 T N 4.485 119.104 114.554 0.108 0.000 2.870 18 T HA 0.224 4.579 4.350 0.008 0.000 0.300 18 T C 1.161 175.857 174.700 -0.007 0.000 0.989 18 T CA -0.194 61.922 62.100 0.026 0.000 1.139 18 T CB 0.835 69.685 68.868 -0.030 0.000 0.920 18 T HN 0.683 nan 8.240 nan 0.000 0.537 19 S N 1.684 117.348 115.700 -0.060 0.000 2.527 19 S HA 0.229 4.703 4.470 0.008 0.000 0.225 19 S C -0.287 174.081 174.600 -0.386 0.000 1.046 19 S CA 0.135 58.249 58.200 -0.142 0.000 0.929 19 S CB 0.042 63.256 63.200 0.024 0.000 0.851 19 S HN 0.682 nan 8.310 nan 0.000 0.565 20 Y N -0.016 120.103 120.300 -0.302 0.000 2.553 20 Y HA 0.684 5.238 4.550 0.007 0.000 0.347 20 Y C -0.674 175.028 175.900 -0.331 0.000 1.019 20 Y CA -1.017 56.875 58.100 -0.346 0.000 1.032 20 Y CB 1.398 39.481 38.460 -0.628 0.000 1.284 20 Y HN 0.037 nan 8.280 nan 0.000 0.466 21 I N 1.151 121.775 120.570 0.090 0.000 2.686 21 I HA 0.673 4.848 4.170 0.008 0.000 0.295 21 I C -0.244 176.056 176.117 0.306 0.000 1.114 21 I CA -0.836 60.569 61.300 0.175 0.000 1.038 21 I CB 2.530 40.551 38.000 0.036 0.000 1.238 21 I HN 0.760 nan 8.210 nan 0.000 0.420 22 G N 2.154 111.144 108.800 0.316 0.000 2.452 22 G HA2 0.641 4.605 3.960 0.008 0.000 0.324 22 G HA3 0.641 4.605 3.960 0.008 0.000 0.324 22 G C -1.429 173.500 174.900 0.047 0.000 1.214 22 G CA -0.427 44.770 45.100 0.161 0.000 0.947 22 G HN 0.483 nan 8.290 nan 0.000 0.478 23 S N -0.336 115.370 115.700 0.011 0.000 2.536 23 S HA 0.468 4.943 4.470 0.008 0.000 0.271 23 S C 1.308 175.886 174.600 -0.036 0.000 1.134 23 S CA 0.263 58.442 58.200 -0.035 0.000 0.897 23 S CB 1.608 64.782 63.200 -0.043 0.000 1.094 23 S HN 1.262 nan 8.310 nan 0.000 0.473 24 S N 2.037 117.705 115.700 -0.055 0.000 2.423 24 S HA -0.017 4.458 4.470 0.008 0.000 0.231 24 S C 0.386 174.965 174.600 -0.034 0.000 1.014 24 S CA 1.038 59.211 58.200 -0.045 0.000 0.965 24 S CB -0.303 62.866 63.200 -0.051 0.000 0.785 24 S HN 0.724 nan 8.310 nan 0.000 0.495 25 D N 0.606 120.983 120.400 -0.038 0.000 2.461 25 D HA 0.276 4.920 4.640 0.008 0.000 0.240 25 D C 0.546 176.841 176.300 -0.008 0.000 1.094 25 D CA -0.662 53.325 54.000 -0.022 0.000 0.868 25 D CB 1.098 41.882 40.800 -0.027 0.000 1.062 25 D HN 0.064 nan 8.370 nan 0.000 0.530 26 L N 3.910 125.135 121.223 0.004 0.000 2.261 26 L HA -0.078 4.267 4.340 0.008 0.000 0.216 26 L C 1.767 178.654 176.870 0.027 0.000 1.114 26 L CA 1.676 56.527 54.840 0.017 0.000 0.777 26 L CB -0.325 41.745 42.059 0.019 0.000 0.910 26 L HN 0.490 nan 8.230 nan 0.000 0.440 27 E N -0.844 119.372 120.200 0.026 0.000 2.110 27 E HA -0.205 4.150 4.350 0.008 0.000 0.193 27 E C 1.767 178.400 176.600 0.054 0.000 0.988 27 E CA 0.800 57.221 56.400 0.035 0.000 0.804 27 E CB -0.060 29.658 29.700 0.030 0.000 0.745 27 E HN 0.432 nan 8.360 nan 0.000 0.458 28 K N 0.814 121.251 120.400 0.061 0.000 2.362 28 K HA -0.078 4.247 4.320 0.008 0.000 0.200 28 K C 1.923 178.617 176.600 0.157 0.000 1.046 28 K CA 0.766 57.126 56.287 0.121 0.000 0.952 28 K CB 0.045 32.601 32.500 0.094 0.000 0.753 28 K HN 0.403 nan 8.250 nan 0.000 0.466 29 I N -3.439 117.188 120.570 0.095 0.000 3.947 29 I HA 0.291 4.465 4.170 0.008 0.000 0.327 29 I C 0.590 176.738 176.117 0.051 0.000 1.519 29 I CA -0.632 60.717 61.300 0.081 0.000 1.122 29 I CB 0.373 38.409 38.000 0.061 0.000 1.146 29 I HN -0.238 nan 8.210 nan 0.000 0.442 30 G N 1.200 110.034 108.800 0.056 0.000 2.621 30 G HA2 0.210 4.175 3.960 0.008 0.000 0.271 30 G HA3 0.210 4.175 3.960 0.008 0.000 0.271 30 G C -0.592 174.342 174.900 0.057 0.000 1.236 30 G CA -0.330 44.801 45.100 0.051 0.000 0.958 30 G HN 0.376 nan 8.290 nan 0.000 0.512 31 E N 0.176 120.414 120.200 0.063 0.000 2.452 31 E HA 0.033 4.388 4.350 0.008 0.000 0.261 31 E C 0.702 177.350 176.600 0.080 0.000 0.987 31 E CA 0.389 56.838 56.400 0.082 0.000 0.926 31 E CB 0.137 29.884 29.700 0.078 0.000 0.934 31 E HN 0.466 nan 8.360 nan 0.000 0.452 32 N N 0.424 119.186 118.700 0.103 0.000 2.753 32 N HA -0.254 4.491 4.740 0.008 0.000 0.251 32 N C -0.896 174.663 175.510 0.081 0.000 1.097 32 N CA 1.086 54.198 53.050 0.102 0.000 0.786 32 N CB -1.490 37.047 38.487 0.084 0.000 1.137 32 N HN 0.434 nan 8.380 nan 0.000 0.566 33 A N 0.283 123.145 122.820 0.069 0.000 2.264 33 A HA 0.619 4.944 4.320 0.008 0.000 0.304 33 A C -1.080 176.522 177.584 0.030 0.000 1.100 33 A CA -1.065 51.006 52.037 0.056 0.000 0.839 33 A CB 0.645 19.688 19.000 0.072 0.000 1.121 33 A HN -0.119 nan 8.150 nan 0.000 0.496 34 P HA -0.057 nan 4.420 nan 0.000 0.218 34 P C 0.481 177.596 177.300 -0.309 0.000 1.149 34 P CA 1.307 64.283 63.100 -0.207 0.000 0.817 34 P CB -0.007 31.441 31.700 -0.420 0.000 0.785 35 F N -0.662 119.298 119.950 0.015 0.000 2.692 35 F HA 0.155 4.685 4.527 0.005 0.000 0.303 35 F C 1.452 177.175 175.800 -0.129 0.000 1.114 35 F CA -0.088 57.890 58.000 -0.036 0.000 1.361 35 F CB -0.531 38.450 39.000 -0.032 0.000 1.063 35 F HN -0.082 nan 8.300 nan 0.000 0.550 36 Q N 1.923 121.691 119.800 -0.053 0.000 3.026 36 Q HA 0.210 4.555 4.340 0.008 0.000 0.258 36 Q C -0.957 174.728 176.000 -0.526 0.000 1.388 36 Q CA -0.112 55.543 55.803 -0.247 0.000 1.000 36 Q CB 0.112 28.749 28.738 -0.169 0.000 1.634 36 Q HN 0.068 nan 8.270 nan 0.000 0.571 37 V N 4.064 123.696 119.914 -0.469 0.000 2.432 37 V HA 0.224 4.349 4.120 0.008 0.000 0.275 37 V C -0.466 175.340 176.094 -0.479 0.000 1.043 37 V CA -0.291 61.716 62.300 -0.487 0.000 0.925 37 V CB 0.529 31.953 31.823 -0.665 0.000 0.985 37 V HN 0.525 nan 8.190 nan 0.000 0.466 38 F N 5.293 125.303 119.950 0.101 0.000 2.329 38 F HA 0.464 4.996 4.527 0.009 0.000 0.362 38 F C 0.426 176.350 175.800 0.206 0.000 1.113 38 F CA -0.684 57.398 58.000 0.137 0.000 1.212 38 F CB 0.804 39.909 39.000 0.175 0.000 1.509 38 F HN 0.382 nan 8.300 nan 0.000 0.546 39 M N 3.029 122.749 119.600 0.200 0.000 2.252 39 M HA 0.162 4.647 4.480 0.008 0.000 0.333 39 M C 1.040 177.496 176.300 0.260 0.000 1.111 39 M CA 0.786 56.209 55.300 0.205 0.000 1.140 39 M CB 0.509 33.160 32.600 0.085 0.000 1.538 39 M HN 0.437 nan 8.290 nan 0.000 0.448 40 R N 0.634 121.280 120.500 0.244 0.000 2.320 40 R HA 0.341 4.686 4.340 0.008 0.000 0.193 40 R C -0.361 176.030 176.300 0.151 0.000 0.885 40 R CA 0.784 57.003 56.100 0.198 0.000 1.085 40 R CB -0.027 30.397 30.300 0.206 0.000 1.253 40 R HN 0.812 nan 8.270 nan 0.000 0.636 41 S N -0.063 115.728 115.700 0.150 0.000 2.537 41 S HA 0.647 5.122 4.470 0.008 0.000 0.271 41 S C -0.743 173.936 174.600 0.132 0.000 1.148 41 S CA -0.851 57.435 58.200 0.144 0.000 0.868 41 S CB 1.967 65.215 63.200 0.081 0.000 1.115 41 S HN 0.067 nan 8.310 nan 0.000 0.461 42 I N 1.314 121.985 120.570 0.168 0.000 2.512 42 I HA 0.475 4.650 4.170 0.008 0.000 0.287 42 I C -0.638 175.422 176.117 -0.094 0.000 1.069 42 I CA -0.289 60.983 61.300 -0.047 0.000 1.056 42 I CB 2.091 39.959 38.000 -0.220 0.000 1.229 42 I HN 0.784 nan 8.210 nan 0.000 0.429 43 E N 6.078 126.171 120.200 -0.178 0.000 2.176 43 E HA 0.482 4.837 4.350 0.008 0.000 0.267 43 E C -1.674 174.725 176.600 -0.335 0.000 0.893 43 E CA -0.680 55.677 56.400 -0.073 0.000 0.761 43 E CB 1.485 31.300 29.700 0.192 0.000 1.133 43 E HN 0.338 nan 8.360 nan 0.000 0.409 44 F N 2.871 122.806 119.950 -0.025 0.000 2.385 44 F HA 0.186 4.717 4.527 0.007 0.000 0.360 44 F C 0.443 176.215 175.800 -0.047 0.000 1.122 44 F CA -0.726 57.219 58.000 -0.091 0.000 1.090 44 F CB 1.065 40.060 39.000 -0.008 0.000 1.150 44 F HN 0.305 nan 8.300 nan 0.000 0.472 45 D N 3.601 124.003 120.400 0.003 0.000 2.493 45 D HA 0.109 4.753 4.640 0.008 0.000 0.235 45 D C 0.539 176.897 176.300 0.097 0.000 1.117 45 D CA -0.137 53.900 54.000 0.061 0.000 0.930 45 D CB 0.388 41.217 40.800 0.048 0.000 1.010 45 D HN 0.445 nan 8.370 nan 0.000 0.514 46 D N 2.009 122.488 120.400 0.131 0.000 2.178 46 D HA -0.167 4.478 4.640 0.008 0.000 0.201 46 D C 1.675 178.023 176.300 0.078 0.000 0.980 46 D CA 0.751 54.816 54.000 0.107 0.000 0.842 46 D CB 0.232 41.087 40.800 0.092 0.000 0.948 46 D HN 0.462 nan 8.370 nan 0.000 0.472 47 K N 0.459 120.908 120.400 0.081 0.000 2.147 47 K HA -0.143 4.182 4.320 0.008 0.000 0.205 47 K C 1.267 177.909 176.600 0.069 0.000 1.049 47 K CA 1.091 57.420 56.287 0.070 0.000 0.936 47 K CB 0.308 32.853 32.500 0.075 0.000 0.722 47 K HN -0.149 nan 8.250 nan 0.000 0.446 48 E N -0.096 120.154 120.200 0.083 0.000 2.498 48 E HA 0.100 4.455 4.350 0.008 0.000 0.203 48 E C -0.434 176.207 176.600 0.069 0.000 1.013 48 E CA 0.115 56.565 56.400 0.084 0.000 0.927 48 E CB 0.886 30.661 29.700 0.125 0.000 1.012 48 E HN 0.202 nan 8.360 nan 0.000 0.482 49 S N 0.562 116.301 115.700 0.064 0.000 3.783 49 S HA -0.191 4.284 4.470 0.008 0.000 0.360 49 S C 0.080 174.727 174.600 0.079 0.000 1.006 49 S CA 1.025 59.261 58.200 0.060 0.000 1.115 49 S CB -1.041 62.174 63.200 0.025 0.000 0.893 49 S HN 0.195 nan 8.310 nan 0.000 0.475 50 K N -0.607 119.826 120.400 0.055 0.000 2.480 50 K HA 0.807 5.132 4.320 0.008 0.000 0.258 50 K C -1.032 175.421 176.600 -0.246 0.000 0.990 50 K CA -0.766 55.497 56.287 -0.041 0.000 0.857 50 K CB 2.579 35.032 32.500 -0.080 0.000 1.384 50 K HN 0.063 nan 8.250 nan 0.000 0.446 51 V N 2.246 121.937 119.914 -0.372 0.000 2.841 51 V HA 0.545 4.670 4.120 0.008 0.000 0.310 51 V C -1.992 173.792 176.094 -0.516 0.000 1.090 51 V CA -0.499 61.431 62.300 -0.617 0.000 0.930 51 V CB 1.358 32.778 31.823 -0.671 0.000 1.014 51 V HN 0.665 nan 8.190 nan 0.000 0.425 52 Y N 6.222 126.424 120.300 -0.164 0.000 2.341 52 Y HA 0.757 5.311 4.550 0.007 0.000 0.338 52 Y C -0.352 175.477 175.900 -0.118 0.000 0.965 52 Y CA -0.966 57.077 58.100 -0.095 0.000 1.108 52 Y CB 1.846 40.267 38.460 -0.065 0.000 1.180 52 Y HN 0.433 nan 8.280 nan 0.000 0.458 53 L N 3.916 125.192 121.223 0.088 0.000 2.362 53 L HA 0.438 4.783 4.340 0.008 0.000 0.275 53 L C -0.585 176.338 176.870 0.088 0.000 0.998 53 L CA -0.506 54.378 54.840 0.073 0.000 0.820 53 L CB 1.877 44.000 42.059 0.107 0.000 1.270 53 L HN 0.675 nan 8.230 nan 0.000 0.415 54 N N 3.442 122.199 118.700 0.096 0.000 2.346 54 N HA 0.681 5.426 4.740 0.008 0.000 0.289 54 N C -1.606 173.956 175.510 0.087 0.000 1.027 54 N CA -0.253 52.779 53.050 -0.030 0.000 0.864 54 N CB 1.847 40.307 38.487 -0.045 0.000 1.370 54 N HN 0.475 nan 8.380 nan 0.000 0.481 55 F N 0.755 120.631 119.950 -0.123 0.000 2.817 55 F HA 0.632 5.162 4.527 0.006 0.000 0.317 55 F C -2.004 173.730 175.800 -0.110 0.000 1.168 55 F CA -1.144 56.824 58.000 -0.053 0.000 0.911 55 F CB 0.816 39.779 39.000 -0.061 0.000 1.337 55 F HN 0.070 nan 8.300 nan 0.000 0.464 56 F N 0.560 120.797 119.950 0.479 0.000 2.523 56 F HA 0.799 5.331 4.527 0.009 0.000 0.329 56 F C 0.341 176.510 175.800 0.615 0.000 1.061 56 F CA -0.819 57.455 58.000 0.458 0.000 0.967 56 F CB 2.080 41.278 39.000 0.330 0.000 1.218 56 F HN 0.708 nan 8.300 nan 0.000 0.480 57 S N 0.475 116.628 115.700 0.754 0.000 2.651 57 S HA 0.668 5.143 4.470 0.008 0.000 0.279 57 S C -1.435 173.469 174.600 0.508 0.000 1.148 57 S CA -0.824 57.704 58.200 0.547 0.000 0.837 57 S CB 1.566 65.021 63.200 0.425 0.000 1.138 57 S HN 0.564 nan 8.310 nan 0.000 0.478 58 K N 1.190 121.818 120.400 0.382 0.000 2.318 58 K HA 0.579 4.903 4.320 0.008 0.000 0.249 58 K C -1.277 175.443 176.600 0.199 0.000 0.942 58 K CA -0.743 55.714 56.287 0.284 0.000 0.808 58 K CB 1.886 34.549 32.500 0.270 0.000 1.189 58 K HN 0.531 nan 8.250 nan 0.000 0.428 59 E N 1.860 122.151 120.200 0.153 0.000 2.275 59 E HA 0.180 4.535 4.350 0.008 0.000 0.270 59 E C -1.064 175.585 176.600 0.081 0.000 0.882 59 E CA -0.745 55.720 56.400 0.110 0.000 0.758 59 E CB 1.435 31.198 29.700 0.105 0.000 1.195 59 E HN 0.547 nan 8.360 nan 0.000 0.419 60 N N 1.945 120.685 118.700 0.066 0.000 2.699 60 N HA -0.266 4.479 4.740 0.008 0.000 0.256 60 N C 0.799 176.338 175.510 0.048 0.000 0.993 60 N CA 1.323 54.402 53.050 0.050 0.000 0.759 60 N CB -1.114 37.396 38.487 0.039 0.000 0.906 60 N HN 1.072 nan 8.380 nan 0.000 0.541 61 G N -1.154 107.682 108.800 0.059 0.000 2.228 61 G HA2 -0.357 3.608 3.960 0.008 0.000 0.270 61 G HA3 -0.357 3.608 3.960 0.008 0.000 0.270 61 G C 0.287 175.214 174.900 0.045 0.000 0.976 61 G CA 0.804 45.935 45.100 0.051 0.000 0.636 61 G HN 0.578 nan 8.290 nan 0.000 0.542 62 I N 0.833 121.436 120.570 0.054 0.000 2.440 62 I HA 0.338 4.513 4.170 0.008 0.000 0.294 62 I C 0.776 176.947 176.117 0.090 0.000 0.995 62 I CA -0.978 60.350 61.300 0.047 0.000 1.306 62 I CB 1.433 39.457 38.000 0.040 0.000 1.407 62 I HN 0.072 nan 8.210 nan 0.000 0.501 63 c N 4.872 123.518 118.600 0.076 0.000 2.415 63 c HA 0.299 4.874 4.570 0.008 0.000 0.369 63 c C 0.196 174.448 174.090 0.270 0.000 1.279 63 c CA -0.515 55.919 56.329 0.174 0.000 1.886 63 c CB -0.841 41.669 42.510 -0.000 0.000 2.468 63 c HN 0.673 nan 8.230 nan 0.000 0.553 64 E N 1.380 121.780 120.200 0.332 0.000 2.183 64 E HA 0.415 4.770 4.350 0.008 0.000 0.271 64 E C -0.677 175.962 176.600 0.065 0.000 0.919 64 E CA -0.432 56.059 56.400 0.151 0.000 0.781 64 E CB 1.775 31.500 29.700 0.043 0.000 1.140 64 E HN 0.687 nan 8.360 nan 0.000 0.402 65 E N 2.586 122.616 120.200 -0.283 0.000 2.231 65 E HA 0.358 4.713 4.350 0.008 0.000 0.277 65 E C -1.337 174.776 176.600 -0.811 0.000 0.999 65 E CA -0.561 55.439 56.400 -0.667 0.000 0.827 65 E CB 0.719 29.949 29.700 -0.783 0.000 1.101 65 E HN 0.294 nan 8.360 nan 0.000 0.393 66 F N 1.327 120.843 119.950 -0.722 0.000 2.532 66 F HA 0.374 4.905 4.527 0.007 0.000 0.321 66 F C -0.122 175.257 175.800 -0.702 0.000 1.089 66 F CA -0.700 56.850 58.000 -0.750 0.000 0.926 66 F CB 2.420 40.727 39.000 -1.155 0.000 1.168 66 F HN 0.207 nan 8.300 nan 0.000 0.459 67 S N 4.031 119.580 115.700 -0.250 0.000 2.774 67 S HA 0.683 5.158 4.470 0.008 0.000 0.297 67 S C -0.709 173.860 174.600 -0.052 0.000 1.143 67 S CA -0.603 57.498 58.200 -0.164 0.000 1.090 67 S CB 0.465 63.579 63.200 -0.143 0.000 1.019 67 S HN 0.395 nan 8.310 nan 0.000 0.482 68 L N 2.915 124.140 121.223 0.002 0.000 2.304 68 L HA 0.731 5.076 4.340 0.008 0.000 0.268 68 L C -0.795 176.159 176.870 0.140 0.000 1.010 68 L CA -1.172 53.722 54.840 0.090 0.000 0.813 68 L CB 1.264 43.405 42.059 0.137 0.000 1.315 68 L HN 0.460 nan 8.230 nan 0.000 0.445 69 I N 0.479 121.145 120.570 0.159 0.000 2.468 69 I HA 0.501 4.675 4.170 0.008 0.000 0.285 69 I C 0.103 176.316 176.117 0.160 0.000 1.039 69 I CA -0.169 61.250 61.300 0.200 0.000 1.074 69 I CB 1.907 40.033 38.000 0.210 0.000 1.228 69 I HN 0.615 nan 8.210 nan 0.000 0.436 70 G N 2.909 111.789 108.800 0.134 0.000 2.441 70 G HA2 0.707 4.672 3.960 0.008 0.000 0.334 70 G HA3 0.707 4.672 3.960 0.008 0.000 0.334 70 G C -0.574 174.405 174.900 0.130 0.000 1.161 70 G CA -0.506 44.682 45.100 0.146 0.000 0.935 70 G HN 0.491 nan 8.290 nan 0.000 0.488 71 T N -1.405 113.230 114.554 0.135 0.000 2.797 71 T HA 0.523 4.877 4.350 0.008 0.000 0.279 71 T C -0.137 174.616 174.700 0.088 0.000 0.991 71 T CA -0.848 61.319 62.100 0.110 0.000 0.979 71 T CB 1.975 70.881 68.868 0.064 0.000 0.943 71 T HN 0.460 nan 8.240 nan 0.000 0.444 72 K N 2.628 123.061 120.400 0.054 0.000 2.401 72 K HA 0.178 4.503 4.320 0.008 0.000 0.278 72 K C 0.209 176.685 176.600 -0.206 0.000 1.018 72 K CA -0.170 55.959 56.287 -0.263 0.000 0.981 72 K CB 0.393 32.730 32.500 -0.272 0.000 0.933 72 K HN 0.605 nan 8.250 nan 0.000 0.477 73 Q N 2.099 121.724 119.800 -0.291 0.000 2.495 73 Q HA 0.194 4.538 4.340 0.008 0.000 0.283 73 Q C -0.758 175.132 176.000 -0.184 0.000 1.097 73 Q CA -1.112 54.585 55.803 -0.177 0.000 0.836 73 Q CB 0.753 29.412 28.738 -0.132 0.000 1.426 73 Q HN 0.514 nan 8.270 nan 0.000 0.459 74 E N 0.865 120.992 120.200 -0.121 0.000 3.231 74 E HA 0.004 4.359 4.350 0.008 0.000 0.271 74 E C 0.803 177.329 176.600 -0.122 0.000 0.877 74 E CA 1.993 58.331 56.400 -0.103 0.000 0.973 74 E CB -0.452 29.206 29.700 -0.071 0.000 0.922 74 E HN 0.778 nan 8.360 nan 0.000 0.532 75 G N 4.527 113.260 108.800 -0.111 0.000 2.588 75 G HA2 -0.343 3.621 3.960 0.008 0.000 0.273 75 G HA3 -0.343 3.621 3.960 0.008 0.000 0.273 75 G C 0.390 175.196 174.900 -0.157 0.000 1.211 75 G CA 0.212 45.246 45.100 -0.109 0.000 0.958 75 G HN 0.620 nan 8.290 nan 0.000 0.543 76 N N 1.512 120.103 118.700 -0.183 0.000 2.598 76 N HA 0.346 5.090 4.740 0.008 0.000 0.295 76 N C -0.026 175.284 175.510 -0.332 0.000 1.729 76 N CA 0.688 53.585 53.050 -0.254 0.000 0.877 76 N CB 0.825 39.232 38.487 -0.133 0.000 1.405 76 N HN 0.915 nan 8.380 nan 0.000 0.491 77 T N -1.960 112.352 114.554 -0.404 0.000 2.948 77 T HA 0.591 4.946 4.350 0.008 0.000 0.285 77 T C -0.709 173.580 174.700 -0.684 0.000 1.019 77 T CA -0.310 61.566 62.100 -0.374 0.000 1.013 77 T CB 1.648 70.391 68.868 -0.208 0.000 1.117 77 T HN 0.003 nan 8.240 nan 0.000 0.533 78 Y N -0.746 119.278 120.300 -0.460 0.000 2.470 78 Y HA 0.518 5.072 4.550 0.007 0.000 0.341 78 Y C -0.571 175.073 175.900 -0.427 0.000 1.021 78 Y CA -1.135 56.639 58.100 -0.544 0.000 1.025 78 Y CB 2.178 40.068 38.460 -0.951 0.000 1.266 78 Y HN 0.885 nan 8.280 nan 0.000 0.448 79 D N 1.573 121.954 120.400 -0.030 0.000 2.192 79 D HA 0.658 5.303 4.640 0.008 0.000 0.246 79 D C -1.698 174.681 176.300 0.132 0.000 1.042 79 D CA -0.500 53.528 54.000 0.046 0.000 0.847 79 D CB 1.737 42.559 40.800 0.036 0.000 1.186 79 D HN 0.405 nan 8.370 nan 0.000 0.461 80 V N 3.410 123.441 119.914 0.194 0.000 2.924 80 V HA 0.383 4.508 4.120 0.008 0.000 0.300 80 V C -1.542 174.689 176.094 0.227 0.000 1.227 80 V CA -0.805 61.630 62.300 0.225 0.000 0.954 80 V CB 2.015 34.019 31.823 0.302 0.000 1.055 80 V HN 0.727 nan 8.190 nan 0.000 0.429 81 N N 4.645 123.465 118.700 0.200 0.000 2.434 81 N HA 0.649 5.394 4.740 0.008 0.000 0.272 81 N C -1.802 173.871 175.510 0.271 0.000 1.040 81 N CA -0.295 52.873 53.050 0.197 0.000 0.956 81 N CB 1.128 39.700 38.487 0.142 0.000 1.108 81 N HN 0.676 nan 8.380 nan 0.000 0.481 82 Y N 1.720 122.074 120.300 0.091 0.000 2.314 82 Y HA 0.331 4.885 4.550 0.007 0.000 0.317 82 Y C -0.589 175.313 175.900 0.002 0.000 1.234 82 Y CA -0.819 57.288 58.100 0.012 0.000 1.111 82 Y CB 0.580 39.024 38.460 -0.026 0.000 1.283 82 Y HN 0.714 nan 8.280 nan 0.000 0.418 83 A N 3.361 125.842 122.820 -0.566 0.000 2.665 83 A HA 0.168 4.493 4.320 0.008 0.000 0.301 83 A C 1.337 178.908 177.584 -0.023 0.000 1.509 83 A CA 2.289 54.108 52.037 -0.363 0.000 0.789 83 A CB -2.008 16.636 19.000 -0.594 0.000 1.024 83 A HN 2.661 nan 8.150 nan 0.000 0.460 84 G N -1.274 107.541 108.800 0.025 0.000 2.318 84 G HA2 0.350 4.315 3.960 0.008 0.000 0.367 84 G HA3 0.350 4.315 3.960 0.008 0.000 0.367 84 G C -0.707 174.262 174.900 0.116 0.000 1.260 84 G CA 0.247 45.394 45.100 0.078 0.000 1.055 84 G HN 2.049 nan 8.290 nan 0.000 0.484 85 N N 0.493 119.260 118.700 0.111 0.000 2.419 85 N HA 0.598 5.343 4.740 0.008 0.000 0.277 85 N C -0.590 175.006 175.510 0.143 0.000 1.006 85 N CA -0.454 52.668 53.050 0.119 0.000 0.923 85 N CB 0.865 39.401 38.487 0.082 0.000 1.140 85 N HN 0.665 nan 8.380 nan 0.000 0.488 86 N N 1.673 120.484 118.700 0.185 0.000 2.269 86 N HA 0.424 5.168 4.740 0.008 0.000 0.304 86 N C -1.332 174.301 175.510 0.205 0.000 1.072 86 N CA -0.767 52.413 53.050 0.217 0.000 0.802 86 N CB 1.832 40.511 38.487 0.320 0.000 1.348 86 N HN 0.399 nan 8.380 nan 0.000 0.484 87 K N 2.122 122.631 120.400 0.181 0.000 2.604 87 K HA 0.364 4.689 4.320 0.008 0.000 0.247 87 K C -1.417 175.295 176.600 0.187 0.000 0.956 87 K CA -0.576 55.781 56.287 0.117 0.000 0.896 87 K CB 1.091 33.624 32.500 0.054 0.000 1.131 87 K HN 0.547 nan 8.250 nan 0.000 0.440 88 F N 0.123 120.141 119.950 0.113 0.000 2.631 88 F HA 0.783 5.315 4.527 0.008 0.000 0.328 88 F C -0.637 175.257 175.800 0.157 0.000 1.067 88 F CA -1.305 56.760 58.000 0.108 0.000 0.969 88 F CB 0.918 39.974 39.000 0.093 0.000 1.332 88 F HN 0.102 nan 8.300 nan 0.000 0.490 89 V N -0.836 119.300 119.914 0.370 0.000 2.962 89 V HA 0.685 4.809 4.120 0.008 0.000 0.313 89 V C -0.989 175.307 176.094 0.337 0.000 1.099 89 V CA -1.168 61.288 62.300 0.261 0.000 0.971 89 V CB 1.241 33.134 31.823 0.117 0.000 1.028 89 V HN 0.839 nan 8.190 nan 0.000 0.430 90 V N 3.185 123.264 119.914 0.275 0.000 2.276 90 V HA 0.161 4.286 4.120 0.008 0.000 0.249 90 V C 1.530 177.694 176.094 0.117 0.000 1.160 90 V CA 0.547 62.954 62.300 0.178 0.000 1.042 90 V CB -0.401 31.479 31.823 0.094 0.000 1.224 90 V HN 1.066 nan 8.190 nan 0.000 0.496 91 S N 2.943 118.722 115.700 0.131 0.000 2.370 91 S HA -0.131 4.343 4.470 0.008 0.000 0.226 91 S C 0.334 175.045 174.600 0.185 0.000 1.033 91 S CA 1.606 59.882 58.200 0.127 0.000 1.011 91 S CB -0.127 63.140 63.200 0.113 0.000 0.852 91 S HN 0.757 nan 8.310 nan 0.000 0.457 92 Y N -0.219 120.100 120.300 0.032 0.000 2.513 92 Y HA 0.588 5.142 4.550 0.007 0.000 0.340 92 Y C -1.393 174.523 175.900 0.027 0.000 1.055 92 Y CA -1.162 56.958 58.100 0.034 0.000 1.020 92 Y CB 1.183 39.669 38.460 0.042 0.000 1.301 92 Y HN 0.006 nan 8.280 nan 0.000 0.453 93 A N 3.619 126.042 122.820 -0.662 0.000 2.488 93 A HA 0.754 5.079 4.320 0.008 0.000 0.295 93 A C -1.241 176.092 177.584 -0.418 0.000 1.045 93 A CA 0.049 51.820 52.037 -0.444 0.000 0.703 93 A CB 1.005 19.909 19.000 -0.160 0.000 1.271 93 A HN 1.190 nan 8.150 nan 0.000 0.400 94 S N 0.952 116.523 115.700 -0.216 0.000 2.900 94 S HA 0.558 5.032 4.470 0.008 0.000 0.320 94 S C 0.317 175.021 174.600 0.173 0.000 1.130 94 S CA -0.295 57.950 58.200 0.075 0.000 0.863 94 S CB 0.741 63.994 63.200 0.088 0.000 1.295 94 S HN 0.578 nan 8.310 nan 0.000 0.596 95 E N 0.584 120.895 120.200 0.186 0.000 2.358 95 E HA -0.004 4.351 4.350 0.008 0.000 0.195 95 E C 1.165 177.860 176.600 0.158 0.000 1.010 95 E CA 1.382 57.856 56.400 0.123 0.000 0.856 95 E CB -0.162 29.599 29.700 0.101 0.000 0.795 95 E HN 0.826 nan 8.360 nan 0.000 0.504 96 T N -2.758 111.927 114.554 0.219 0.000 2.985 96 T HA 0.522 4.877 4.350 0.008 0.000 0.254 96 T C 0.344 175.252 174.700 0.347 0.000 1.021 96 T CA 0.018 62.252 62.100 0.223 0.000 0.957 96 T CB 0.857 69.826 68.868 0.168 0.000 1.047 96 T HN 0.098 nan 8.240 nan 0.000 0.511 97 A N 0.508 123.554 122.820 0.376 0.000 2.604 97 A HA 0.756 5.081 4.320 0.008 0.000 0.295 97 A C -2.231 175.360 177.584 0.011 0.000 1.067 97 A CA -0.768 51.450 52.037 0.301 0.000 0.683 97 A CB 1.422 20.598 19.000 0.293 0.000 1.281 97 A HN 0.228 nan 8.150 nan 0.000 0.407 98 L N 1.278 122.375 121.223 -0.209 0.000 2.385 98 L HA 0.702 5.046 4.340 0.008 0.000 0.273 98 L C -1.015 175.803 176.870 -0.086 0.000 0.990 98 L CA -0.164 54.454 54.840 -0.370 0.000 0.821 98 L CB 1.543 43.054 42.059 -0.913 0.000 1.279 98 L HN 0.615 nan 8.230 nan 0.000 0.412 99 I N 5.304 125.906 120.570 0.054 0.000 2.418 99 I HA 0.452 4.627 4.170 0.008 0.000 0.287 99 I C -0.615 175.564 176.117 0.103 0.000 1.008 99 I CA -0.369 61.017 61.300 0.144 0.000 1.104 99 I CB 1.648 39.806 38.000 0.263 0.000 1.264 99 I HN 0.409 nan 8.210 nan 0.000 0.438 100 I N 4.744 125.358 120.570 0.073 0.000 2.441 100 I HA 0.335 4.509 4.170 0.008 0.000 0.295 100 I C -0.159 176.008 176.117 0.084 0.000 0.994 100 I CA -0.232 61.106 61.300 0.063 0.000 1.144 100 I CB 1.962 39.916 38.000 -0.077 0.000 1.314 100 I HN 0.467 nan 8.210 nan 0.000 0.445 101 S N 5.809 121.580 115.700 0.118 0.000 2.498 101 S HA 0.363 4.838 4.470 0.008 0.000 0.317 101 S C -0.606 174.070 174.600 0.126 0.000 1.090 101 S CA -0.745 57.508 58.200 0.088 0.000 1.089 101 S CB 0.887 64.129 63.200 0.070 0.000 0.997 101 S HN 0.627 nan 8.310 nan 0.000 0.470 102 N N 3.343 122.085 118.700 0.069 0.000 2.284 102 N HA 0.491 5.236 4.740 0.008 0.000 0.300 102 N C -1.419 174.105 175.510 0.024 0.000 1.047 102 N CA -0.474 52.633 53.050 0.096 0.000 0.821 102 N CB 1.022 39.532 38.487 0.038 0.000 1.337 102 N HN 0.479 nan 8.380 nan 0.000 0.482 103 I N 2.807 123.409 120.570 0.053 0.000 2.355 103 I HA 0.200 4.374 4.170 0.008 0.000 0.288 103 I C -0.089 176.036 176.117 0.013 0.000 0.999 103 I CA -0.715 60.589 61.300 0.007 0.000 1.163 103 I CB 1.302 39.310 38.000 0.014 0.000 1.316 103 I HN 0.450 nan 8.210 nan 0.000 0.454 104 N N 6.291 124.964 118.700 -0.045 0.000 2.399 104 N HA 0.456 5.200 4.740 0.008 0.000 0.295 104 N C -1.551 173.954 175.510 -0.008 0.000 1.048 104 N CA -0.323 52.713 53.050 -0.023 0.000 0.886 104 N CB 2.342 40.738 38.487 -0.153 0.000 1.185 104 N HN 0.249 nan 8.380 nan 0.000 0.487 105 V N 3.914 123.848 119.914 0.033 0.000 2.380 105 V HA 0.129 4.254 4.120 0.008 0.000 0.286 105 V C -0.038 176.082 176.094 0.042 0.000 1.015 105 V CA -0.913 61.402 62.300 0.026 0.000 0.834 105 V CB 1.146 32.984 31.823 0.026 0.000 1.009 105 V HN 0.786 nan 8.190 nan 0.000 0.428 106 D N 2.775 123.196 120.400 0.035 0.000 2.414 106 D HA 0.022 4.666 4.640 0.008 0.000 0.259 106 D C 1.172 177.490 176.300 0.031 0.000 1.269 106 D CA -0.353 53.673 54.000 0.043 0.000 1.028 106 D CB 0.861 41.686 40.800 0.042 0.000 1.093 106 D HN 0.533 nan 8.370 nan 0.000 0.545 107 E N -0.663 119.553 120.200 0.026 0.000 2.130 107 E HA -0.274 4.081 4.350 0.008 0.000 0.196 107 E C 1.125 177.735 176.600 0.017 0.000 0.998 107 E CA 1.412 57.824 56.400 0.020 0.000 0.806 107 E CB 0.048 29.757 29.700 0.015 0.000 0.738 107 E HN 0.452 nan 8.360 nan 0.000 0.459 108 E N -1.198 119.012 120.200 0.015 0.000 2.502 108 E HA 0.108 4.463 4.350 0.008 0.000 0.194 108 E C 0.989 177.595 176.600 0.011 0.000 1.062 108 E CA 0.627 57.035 56.400 0.012 0.000 0.867 108 E CB 0.448 30.154 29.700 0.011 0.000 0.888 108 E HN 0.453 nan 8.360 nan 0.000 0.510 109 G N 0.834 109.642 108.800 0.013 0.000 2.159 109 G HA2 -0.262 3.703 3.960 0.008 0.000 0.256 109 G HA3 -0.262 3.703 3.960 0.008 0.000 0.256 109 G C -0.425 174.479 174.900 0.007 0.000 0.977 109 G CA 0.124 45.231 45.100 0.011 0.000 0.652 109 G HN 0.240 nan 8.290 nan 0.000 0.531 110 D N 0.638 121.042 120.400 0.006 0.000 2.351 110 D HA 0.374 5.019 4.640 0.008 0.000 0.251 110 D C 0.542 176.839 176.300 -0.006 0.000 1.137 110 D CA 0.229 54.229 54.000 -0.000 0.000 0.879 110 D CB 1.230 42.030 40.800 0.000 0.000 1.181 110 D HN 0.389 nan 8.370 nan 0.000 0.448 111 K N 1.172 121.564 120.400 -0.013 0.000 2.234 111 K HA 0.318 4.643 4.320 0.008 0.000 0.282 111 K C -0.790 175.785 176.600 -0.041 0.000 1.039 111 K CA -0.251 56.022 56.287 -0.023 0.000 0.928 111 K CB 0.670 33.159 32.500 -0.018 0.000 1.039 111 K HN 0.221 nan 8.250 nan 0.000 0.470 112 T N 4.849 119.362 114.554 -0.069 0.000 2.848 112 T HA 0.431 4.786 4.350 0.008 0.000 0.285 112 T C -0.374 174.251 174.700 -0.125 0.000 0.995 112 T CA -0.624 61.413 62.100 -0.106 0.000 0.970 112 T CB 0.674 69.447 68.868 -0.159 0.000 0.976 112 T HN 0.435 nan 8.240 nan 0.000 0.441 113 I N 4.619 125.127 120.570 -0.103 0.000 2.392 113 I HA 0.613 4.788 4.170 0.008 0.000 0.295 113 I C 0.225 176.275 176.117 -0.111 0.000 0.985 113 I CA -0.701 60.544 61.300 -0.091 0.000 1.221 113 I CB 1.089 39.052 38.000 -0.061 0.000 1.366 113 I HN 0.520 nan 8.210 nan 0.000 0.467 114 M N 3.636 123.171 119.600 -0.108 0.000 2.618 114 M HA 0.765 5.250 4.480 0.008 0.000 0.281 114 M C -1.043 175.237 176.300 -0.033 0.000 1.267 114 M CA -0.602 54.642 55.300 -0.094 0.000 0.845 114 M CB 2.465 34.961 32.600 -0.172 0.000 1.732 114 M HN 0.523 nan 8.290 nan 0.000 0.461 115 T N -1.541 113.029 114.554 0.027 0.000 2.896 115 T HA 0.916 5.271 4.350 0.008 0.000 0.297 115 T C -0.418 174.438 174.700 0.261 0.000 1.108 115 T CA -0.568 61.601 62.100 0.115 0.000 1.004 115 T CB 2.094 70.994 68.868 0.052 0.000 1.159 115 T HN 1.125 nan 8.240 nan 0.000 0.499 116 G N 0.699 109.657 108.800 0.263 0.000 2.701 116 G HA2 0.584 4.549 3.960 0.008 0.000 0.300 116 G HA3 0.584 4.549 3.960 0.008 0.000 0.300 116 G C -1.868 173.070 174.900 0.065 0.000 1.410 116 G CA -0.831 44.349 45.100 0.133 0.000 1.014 116 G HN 0.887 nan 8.290 nan 0.000 0.509 117 L N 2.346 123.423 121.223 -0.244 0.000 2.296 117 L HA 0.777 5.121 4.340 0.008 0.000 0.286 117 L C -0.770 176.043 176.870 -0.093 0.000 1.023 117 L CA -0.713 54.007 54.840 -0.201 0.000 0.812 117 L CB 1.022 42.782 42.059 -0.498 0.000 1.223 117 L HN 0.411 nan 8.230 nan 0.000 0.421 118 L N 4.733 125.943 121.223 -0.022 0.000 2.330 118 L HA 0.975 5.319 4.340 0.008 0.000 0.271 118 L C 0.436 177.469 176.870 0.271 0.000 1.013 118 L CA -0.601 54.288 54.840 0.081 0.000 0.816 118 L CB 1.760 43.830 42.059 0.018 0.000 1.287 118 L HN 0.765 nan 8.230 nan 0.000 0.435 119 G N 0.180 109.208 108.800 0.381 0.000 2.866 119 G HA2 0.418 4.383 3.960 0.008 0.000 0.289 119 G HA3 0.418 4.383 3.960 0.008 0.000 0.289 119 G C -0.296 174.750 174.900 0.243 0.000 1.396 119 G CA -0.386 44.936 45.100 0.371 0.000 0.848 119 G HN 0.403 nan 8.290 nan 0.000 0.515 120 K N -0.478 119.952 120.400 0.050 0.000 2.367 120 K HA 0.310 4.634 4.320 0.008 0.000 0.194 120 K C 1.021 177.595 176.600 -0.044 0.000 1.027 120 K CA 0.737 56.954 56.287 -0.115 0.000 1.075 120 K CB 1.248 33.620 32.500 -0.214 0.000 0.845 120 K HN 0.718 nan 8.250 nan 0.000 0.529 121 G N -0.324 108.483 108.800 0.012 0.000 2.927 121 G HA2 -0.045 3.919 3.960 0.008 0.000 0.111 121 G HA3 -0.045 3.919 3.960 0.008 0.000 0.111 121 G C 0.276 175.189 174.900 0.023 0.000 1.198 121 G CA -0.065 45.039 45.100 0.008 0.000 1.382 121 G HN -0.055 nan 8.290 nan 0.000 0.663 122 T N 1.212 115.776 114.554 0.016 0.000 2.971 122 T HA 0.273 4.628 4.350 0.008 0.000 0.252 122 T C -0.339 174.380 174.700 0.031 0.000 1.022 122 T CA 0.244 62.354 62.100 0.017 0.000 0.980 122 T CB 0.324 69.195 68.868 0.006 0.000 1.044 122 T HN 0.269 nan 8.240 nan 0.000 0.501 123 D N 2.414 122.836 120.400 0.035 0.000 2.411 123 D HA 0.304 4.948 4.640 0.008 0.000 0.225 123 D C -0.437 175.902 176.300 0.066 0.000 1.156 123 D CA -0.092 53.936 54.000 0.046 0.000 0.874 123 D CB 0.948 41.770 40.800 0.036 0.000 1.034 123 D HN 0.352 nan 8.370 nan 0.000 0.502 124 I N 2.133 122.752 120.570 0.083 0.000 2.337 124 I HA 0.016 4.191 4.170 0.008 0.000 0.291 124 I C 1.120 177.291 176.117 0.089 0.000 1.046 124 I CA -0.322 61.040 61.300 0.104 0.000 1.324 124 I CB 0.628 38.717 38.000 0.149 0.000 1.409 124 I HN 0.002 nan 8.210 nan 0.000 0.494 125 E N 5.490 125.742 120.200 0.088 0.000 2.384 125 E HA -0.035 4.320 4.350 0.008 0.000 0.266 125 E C 0.214 176.852 176.600 0.064 0.000 1.012 125 E CA -0.316 56.129 56.400 0.075 0.000 0.901 125 E CB 0.885 30.635 29.700 0.084 0.000 0.967 125 E HN 0.508 nan 8.360 nan 0.000 0.435 126 D N 2.681 123.110 120.400 0.048 0.000 2.158 126 D HA -0.203 4.441 4.640 0.008 0.000 0.197 126 D C 1.509 177.823 176.300 0.023 0.000 0.995 126 D CA 1.523 55.541 54.000 0.031 0.000 0.846 126 D CB 0.103 40.917 40.800 0.024 0.000 0.941 126 D HN 0.508 nan 8.370 nan 0.000 0.456 127 Q N 0.094 119.912 119.800 0.030 0.000 2.230 127 Q HA -0.092 4.253 4.340 0.008 0.000 0.202 127 Q C 1.307 177.315 176.000 0.014 0.000 0.963 127 Q CA 0.731 56.543 55.803 0.015 0.000 0.866 127 Q CB 0.157 28.910 28.738 0.025 0.000 0.931 127 Q HN 0.284 nan 8.270 nan 0.000 0.452 128 D N 0.923 121.358 120.400 0.057 0.000 2.137 128 D HA -0.090 4.555 4.640 0.008 0.000 0.202 128 D C 1.842 178.189 176.300 0.078 0.000 0.970 128 D CA 0.510 54.562 54.000 0.087 0.000 0.837 128 D CB -0.067 40.823 40.800 0.150 0.000 0.981 128 D HN 0.140 nan 8.370 nan 0.000 0.475 129 L N 0.965 122.218 121.223 0.050 0.000 2.046 129 L HA -0.212 4.133 4.340 0.008 0.000 0.208 129 L C 2.327 179.225 176.870 0.046 0.000 1.077 129 L CA 1.568 56.419 54.840 0.019 0.000 0.747 129 L CB -0.082 41.936 42.059 -0.069 0.000 0.896 129 L HN -0.054 nan 8.230 nan 0.000 0.432 130 E N 0.489 120.691 120.200 0.003 0.000 2.077 130 E HA -0.300 4.055 4.350 0.008 0.000 0.193 130 E C 2.074 178.646 176.600 -0.047 0.000 0.989 130 E CA 1.553 57.937 56.400 -0.026 0.000 0.800 130 E CB -0.041 29.639 29.700 -0.033 0.000 0.746 130 E HN 0.129 nan 8.360 nan 0.000 0.452 131 K N -0.363 119.999 120.400 -0.063 0.000 2.097 131 K HA -0.115 4.210 4.320 0.008 0.000 0.206 131 K C 1.859 178.423 176.600 -0.060 0.000 1.049 131 K CA 1.358 57.565 56.287 -0.133 0.000 0.933 131 K CB -0.746 31.573 32.500 -0.302 0.000 0.717 131 K HN 0.277 nan 8.250 nan 0.000 0.442 132 F N 1.236 121.122 119.950 -0.107 0.000 2.095 132 F HA -0.173 4.358 4.527 0.007 0.000 0.298 132 F C 1.562 177.312 175.800 -0.083 0.000 1.104 132 F CA 1.758 59.714 58.000 -0.073 0.000 1.232 132 F CB -0.157 38.806 39.000 -0.061 0.000 0.987 132 F HN -0.067 nan 8.300 nan 0.000 0.475 133 K N 0.261 120.508 120.400 -0.255 0.000 2.097 133 K HA -0.184 4.141 4.320 0.008 0.000 0.206 133 K C 2.009 178.439 176.600 -0.283 0.000 1.049 133 K CA 1.969 58.052 56.287 -0.340 0.000 0.933 133 K CB -0.265 32.145 32.500 -0.150 0.000 0.717 133 K HN 0.421 nan 8.250 nan 0.000 0.442 134 E N 0.164 120.247 120.200 -0.194 0.000 2.047 134 E HA -0.159 4.195 4.350 0.008 0.000 0.191 134 E C 1.995 178.493 176.600 -0.169 0.000 0.987 134 E CA 1.261 57.567 56.400 -0.156 0.000 0.799 134 E CB -0.006 29.621 29.700 -0.122 0.000 0.752 134 E HN 0.022 nan 8.360 nan 0.000 0.449 135 V N 1.320 121.124 119.914 -0.183 0.000 2.407 135 V HA -0.260 3.865 4.120 0.008 0.000 0.248 135 V C 2.269 178.242 176.094 -0.202 0.000 1.055 135 V CA 2.096 64.305 62.300 -0.151 0.000 1.049 135 V CB -0.736 31.031 31.823 -0.093 0.000 0.662 135 V HN 0.346 nan 8.190 nan 0.000 0.455 136 T N -0.458 113.882 114.554 -0.358 0.000 2.708 136 T HA -0.238 4.116 4.350 0.008 0.000 0.266 136 T C 2.064 176.636 174.700 -0.213 0.000 1.037 136 T CA 1.847 63.733 62.100 -0.356 0.000 1.146 136 T CB -0.254 68.255 68.868 -0.597 0.000 0.865 136 T HN 0.401 nan 8.240 nan 0.000 0.435 137 R N 0.874 121.257 120.500 -0.195 0.000 2.081 137 R HA -0.133 4.211 4.340 0.008 0.000 0.235 137 R C 2.423 178.663 176.300 -0.099 0.000 1.131 137 R CA 1.753 57.776 56.100 -0.128 0.000 0.960 137 R CB -0.175 30.057 30.300 -0.114 0.000 0.856 137 R HN 0.320 nan 8.270 nan 0.000 0.436 138 E N 0.434 120.575 120.200 -0.099 0.000 2.204 138 E HA -0.162 4.193 4.350 0.008 0.000 0.195 138 E C 0.806 177.368 176.600 -0.063 0.000 0.990 138 E CA 1.627 57.984 56.400 -0.071 0.000 0.821 138 E CB -0.119 29.543 29.700 -0.065 0.000 0.750 138 E HN 0.427 nan 8.360 nan 0.000 0.477 139 N N -0.966 117.688 118.700 -0.076 0.000 2.461 139 N HA 0.125 4.869 4.740 0.008 0.000 0.188 139 N C 0.489 175.964 175.510 -0.059 0.000 1.134 139 N CA 0.518 53.531 53.050 -0.061 0.000 0.878 139 N CB 0.570 39.017 38.487 -0.067 0.000 0.972 139 N HN 0.309 nan 8.380 nan 0.000 0.456 140 G N 0.585 109.348 108.800 -0.062 0.000 2.143 140 G HA2 -0.269 3.695 3.960 0.008 0.000 0.249 140 G HA3 -0.269 3.695 3.960 0.008 0.000 0.249 140 G C -0.026 174.840 174.900 -0.057 0.000 0.981 140 G CA -0.232 44.836 45.100 -0.053 0.000 0.665 140 G HN 0.255 nan 8.290 nan 0.000 0.528 141 I N 1.810 122.337 120.570 -0.072 0.000 2.331 141 I HA 0.324 4.499 4.170 0.008 0.000 0.292 141 I C -1.825 174.249 176.117 -0.070 0.000 0.998 141 I CA -2.503 58.755 61.300 -0.070 0.000 1.267 141 I CB 1.543 39.491 38.000 -0.085 0.000 1.386 141 I HN -0.129 nan 8.210 nan 0.000 0.476 142 P HA 0.025 nan 4.420 nan 0.000 0.269 142 P C 0.295 177.569 177.300 -0.043 0.000 1.209 142 P CA -0.196 62.880 63.100 -0.042 0.000 0.776 142 P CB 0.604 32.289 31.700 -0.025 0.000 0.876 143 E N 1.487 121.661 120.200 -0.043 0.000 2.338 143 E HA -0.157 4.198 4.350 0.008 0.000 0.197 143 E C 0.847 177.445 176.600 -0.004 0.000 1.007 143 E CA 1.174 57.551 56.400 -0.038 0.000 0.849 143 E CB -0.126 29.549 29.700 -0.042 0.000 0.774 143 E HN 0.538 nan 8.360 nan 0.000 0.506 144 E N 0.160 120.360 120.200 0.001 0.000 2.502 144 E HA 0.035 4.389 4.350 0.008 0.000 0.194 144 E C 0.637 177.253 176.600 0.027 0.000 1.062 144 E CA 0.127 56.538 56.400 0.018 0.000 0.867 144 E CB -0.150 29.558 29.700 0.012 0.000 0.888 144 E HN 0.224 nan 8.360 nan 0.000 0.510 145 N N 0.215 118.927 118.700 0.021 0.000 2.279 145 N HA 0.189 4.934 4.740 0.008 0.000 0.226 145 N C -0.527 175.019 175.510 0.061 0.000 1.126 145 N CA -0.069 52.998 53.050 0.029 0.000 0.846 145 N CB 0.626 39.117 38.487 0.006 0.000 1.050 145 N HN 0.079 nan 8.380 nan 0.000 0.502 146 I N 1.293 121.918 120.570 0.093 0.000 2.392 146 I HA 0.283 4.458 4.170 0.008 0.000 0.295 146 I C -0.299 175.934 176.117 0.195 0.000 0.985 146 I CA -0.704 60.706 61.300 0.184 0.000 1.221 146 I CB 1.906 40.039 38.000 0.221 0.000 1.366 146 I HN -0.279 nan 8.210 nan 0.000 0.467 147 V N 5.525 125.565 119.914 0.210 0.000 2.680 147 V HA 0.279 4.403 4.120 0.008 0.000 0.309 147 V C -0.003 176.166 176.094 0.125 0.000 1.052 147 V CA -0.876 61.511 62.300 0.145 0.000 0.908 147 V CB 2.101 33.969 31.823 0.075 0.000 1.001 147 V HN 0.674 nan 8.190 nan 0.000 0.431 148 N N 4.383 123.102 118.700 0.031 0.000 2.405 148 N HA 0.155 4.899 4.740 0.008 0.000 0.260 148 N C 0.556 175.944 175.510 -0.204 0.000 1.152 148 N CA -0.123 52.755 53.050 -0.287 0.000 0.948 148 N CB 0.957 39.328 38.487 -0.192 0.000 1.111 148 N HN 0.543 nan 8.380 nan 0.000 0.485 149 I N 4.075 124.488 120.570 -0.261 0.000 2.494 149 I HA -0.146 4.029 4.170 0.008 0.000 0.250 149 I C 1.852 177.986 176.117 0.028 0.000 1.112 149 I CA 0.515 61.766 61.300 -0.082 0.000 1.438 149 I CB -0.574 37.343 38.000 -0.138 0.000 1.111 149 I HN 0.514 nan 8.210 nan 0.000 0.431 150 I N 1.704 122.215 120.570 -0.098 0.000 2.264 150 I HA -0.283 3.891 4.170 0.008 0.000 0.248 150 I C 2.288 178.394 176.117 -0.017 0.000 1.111 150 I CA 1.657 62.944 61.300 -0.021 0.000 1.382 150 I CB -1.212 36.748 38.000 -0.066 0.000 1.060 150 I HN 0.336 nan 8.210 nan 0.000 0.418 151 E N 2.142 122.310 120.200 -0.054 0.000 2.472 151 E HA -0.152 4.202 4.350 0.008 0.000 0.200 151 E C 1.662 178.264 176.600 0.004 0.000 1.046 151 E CA 0.639 57.021 56.400 -0.030 0.000 0.871 151 E CB -0.267 29.412 29.700 -0.036 0.000 0.806 151 E HN 0.608 nan 8.360 nan 0.000 0.533 152 R N 0.458 121.008 120.500 0.083 0.000 2.432 152 R HA 0.103 4.448 4.340 0.008 0.000 0.260 152 R C 0.050 176.307 176.300 -0.072 0.000 0.935 152 R CA -0.058 56.111 56.100 0.114 0.000 1.080 152 R CB 0.204 30.675 30.300 0.285 0.000 1.155 152 R HN 0.033 nan 8.270 nan 0.000 0.531 153 D N 3.013 123.330 120.400 -0.138 0.000 2.551 153 D HA -0.027 4.618 4.640 0.008 0.000 0.223 153 D C -0.181 175.853 176.300 -0.443 0.000 1.144 153 D CA 0.090 53.775 54.000 -0.525 0.000 1.025 153 D CB 0.240 40.929 40.800 -0.184 0.000 1.085 153 D HN 0.202 nan 8.370 nan 0.000 0.506 154 D N 0.665 120.775 120.400 -0.485 0.000 2.615 154 D HA 0.028 4.673 4.640 0.008 0.000 0.236 154 D C 0.224 176.288 176.300 -0.394 0.000 1.233 154 D CA -0.476 53.325 54.000 -0.331 0.000 0.829 154 D CB -1.005 39.666 40.800 -0.215 0.000 1.024 154 D HN 0.045 nan 8.370 nan 0.000 0.490 155 c N 0.884 119.140 118.600 -0.574 0.000 2.480 155 c HA 0.476 5.050 4.570 0.008 0.000 0.358 155 c C -1.894 171.824 174.090 -0.621 0.000 1.309 155 c CA -1.063 54.871 56.329 -0.658 0.000 2.465 155 c CB 0.640 42.645 42.510 -0.843 0.000 2.379 155 c HN 0.267 nan 8.230 nan 0.000 0.642 156 P HA 0.250 nan 4.420 nan 0.000 0.269 156 P C -0.273 176.855 177.300 -0.286 0.000 1.209 156 P CA 0.249 63.085 63.100 -0.441 0.000 0.776 156 P CB 0.260 31.764 31.700 -0.326 0.000 0.876 157 A N 0.000 122.745 122.820 -0.126 0.000 2.254 157 A HA 0.000 4.325 4.320 0.008 0.000 0.244 157 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 157 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486