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 2vei_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGXXXLKPE FVDIIKATQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.019 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 K N 3.347 123.759 120.400 0.020 0.000 2.382 3 K HA 0.290 4.611 4.320 0.001 0.000 0.275 3 K C -2.234 174.402 176.600 0.060 0.000 1.009 3 K CA -0.984 55.319 56.287 0.026 0.000 0.970 3 K CB 0.405 32.913 32.500 0.014 0.000 0.934 3 K HN 0.392 nan 8.250 nan 0.000 0.479 4 P HA -0.040 nan 4.420 nan 0.000 0.286 4 P C -0.925 176.441 177.300 0.110 0.000 1.293 4 P CA -0.484 62.666 63.100 0.083 0.000 0.770 4 P CB 0.386 32.137 31.700 0.085 0.000 1.206 5 Q N 0.992 120.857 119.800 0.108 0.000 2.255 5 Q HA 0.082 4.423 4.340 0.001 0.000 0.280 5 Q C -1.893 174.186 176.000 0.132 0.000 1.068 5 Q CA -1.321 54.550 55.803 0.113 0.000 0.911 5 Q CB -0.014 28.779 28.738 0.092 0.000 1.157 5 Q HN 0.229 nan 8.270 nan 0.000 0.380 6 P HA 0.141 nan 4.420 nan 0.000 0.272 6 P C -0.666 176.681 177.300 0.079 0.000 1.240 6 P CA 0.196 63.392 63.100 0.160 0.000 0.791 6 P CB 0.766 32.567 31.700 0.169 0.000 0.978 7 I N 0.286 120.903 120.570 0.078 0.000 2.498 7 I HA 0.506 4.676 4.170 0.001 0.000 0.290 7 I C -0.217 175.927 176.117 0.044 0.000 1.032 7 I CA -0.987 60.330 61.300 0.028 0.000 1.073 7 I CB 2.099 40.148 38.000 0.082 0.000 1.251 7 I HN 0.284 nan 8.210 nan 0.000 0.426 8 A N 5.145 127.958 122.820 -0.011 0.000 2.287 8 A HA 0.914 5.235 4.320 0.001 0.000 0.317 8 A C -0.607 177.104 177.584 0.212 0.000 1.220 8 A CA -0.428 51.682 52.037 0.121 0.000 0.835 8 A CB 1.088 20.029 19.000 -0.098 0.000 1.180 8 A HN 0.788 nan 8.150 nan 0.000 0.500 9 A N 1.635 124.609 122.820 0.257 0.000 2.414 9 A HA 0.917 5.238 4.320 0.001 0.000 0.306 9 A C -0.293 177.194 177.584 -0.162 0.000 1.054 9 A CA 0.038 52.095 52.037 0.034 0.000 0.724 9 A CB 1.491 20.500 19.000 0.015 0.000 1.267 9 A HN 2.334 nan 8.150 nan 0.000 0.418 10 A N 2.198 124.732 122.820 -0.477 0.000 2.422 10 A HA 0.748 5.068 4.320 0.001 0.000 0.302 10 A C -1.128 176.278 177.584 -0.297 0.000 1.041 10 A CA -0.751 50.918 52.037 -0.614 0.000 0.708 10 A CB 1.160 19.275 19.000 -1.476 0.000 1.257 10 A HN 0.693 nan 8.150 nan 0.000 0.414 11 N N 1.703 120.294 118.700 -0.183 0.000 2.421 11 N HA 0.207 4.947 4.740 0.001 0.000 0.285 11 N C -0.680 174.822 175.510 -0.013 0.000 1.027 11 N CA -0.274 52.724 53.050 -0.086 0.000 0.918 11 N CB 1.442 39.849 38.487 -0.133 0.000 1.152 11 N HN 0.813 nan 8.380 nan 0.000 0.485 12 W N 3.482 124.712 121.300 -0.118 0.000 2.210 12 W HA 0.096 4.757 4.660 0.001 0.000 0.330 12 W C -0.322 176.147 176.519 -0.084 0.000 1.334 12 W CA 0.171 57.465 57.345 -0.084 0.000 1.227 12 W CB 0.693 30.124 29.460 -0.049 0.000 1.178 12 W HN 0.319 nan 8.180 nan 0.000 0.560 16 G N 0.678 109.515 108.800 0.061 0.000 2.354 16 G HA2 0.444 4.404 3.960 0.001 0.000 0.582 16 G HA3 0.444 4.404 3.960 0.001 0.000 0.582 16 G C -0.347 174.774 174.900 0.367 0.000 1.316 16 G CA -0.027 45.161 45.100 0.147 0.000 0.995 16 G HN 2.160 nan 8.290 nan 0.000 0.573 17 S N 0.045 115.885 115.700 0.233 0.000 2.593 17 S HA 0.574 5.045 4.470 0.001 0.000 0.269 17 S C -1.060 173.621 174.600 0.134 0.000 1.334 17 S CA -0.128 58.178 58.200 0.178 0.000 1.015 17 S CB 1.725 64.984 63.200 0.099 0.000 0.912 17 S HN 0.429 nan 8.310 nan 0.000 0.541 18 P HA -0.103 nan 4.420 nan 0.000 0.216 18 P C 0.705 177.971 177.300 -0.056 0.000 1.150 18 P CA 1.281 64.362 63.100 -0.031 0.000 0.843 18 P CB -0.064 31.662 31.700 0.043 0.000 0.787 19 D N -0.909 119.489 120.400 -0.004 0.000 2.123 19 D HA -0.142 4.498 4.640 0.001 0.000 0.196 19 D C 2.139 178.432 176.300 -0.013 0.000 0.992 19 D CA 1.868 55.860 54.000 -0.013 0.000 0.833 19 D CB -0.776 40.025 40.800 0.002 0.000 0.954 19 D HN 0.223 nan 8.370 nan 0.000 0.455 20 S N 0.140 115.862 115.700 0.037 0.000 2.368 20 S HA -0.148 4.322 4.470 0.001 0.000 0.225 20 S C 1.997 176.641 174.600 0.072 0.000 1.030 20 S CA 0.633 58.877 58.200 0.073 0.000 0.999 20 S CB -0.563 62.722 63.200 0.141 0.000 0.844 20 S HN 0.198 nan 8.310 nan 0.000 0.459 21 L N 2.963 124.194 121.223 0.012 0.000 2.005 21 L HA -0.025 4.316 4.340 0.001 0.000 0.207 21 L C 2.720 179.479 176.870 -0.185 0.000 1.072 21 L CA 2.325 57.053 54.840 -0.187 0.000 0.744 21 L CB -1.269 40.336 42.059 -0.757 0.000 0.895 21 L HN 0.584 nan 8.230 nan 0.000 0.433 22 S N -1.331 114.272 115.700 -0.161 0.000 2.400 22 S HA -0.237 4.234 4.470 0.001 0.000 0.232 22 S C 1.788 176.303 174.600 -0.141 0.000 1.025 22 S CA 1.372 59.491 58.200 -0.135 0.000 0.993 22 S CB -0.772 62.372 63.200 -0.094 0.000 0.808 22 S HN 0.639 nan 8.310 nan 0.000 0.478 23 E N 1.273 121.400 120.200 -0.122 0.000 2.077 23 E HA -0.021 4.330 4.350 0.001 0.000 0.193 23 E C 2.094 178.557 176.600 -0.228 0.000 0.989 23 E CA 1.334 57.655 56.400 -0.132 0.000 0.800 23 E CB -0.384 29.267 29.700 -0.083 0.000 0.746 23 E HN 0.519 nan 8.360 nan 0.000 0.452 24 L N 0.644 121.697 121.223 -0.282 0.000 2.046 24 L HA -0.191 4.150 4.340 0.001 0.000 0.208 24 L C 2.433 178.746 176.870 -0.929 0.000 1.077 24 L CA 0.931 55.409 54.840 -0.603 0.000 0.747 24 L CB -0.355 41.444 42.059 -0.432 0.000 0.896 24 L HN 0.172 nan 8.230 nan 0.000 0.432 25 I N -0.161 120.115 120.570 -0.491 0.000 2.208 25 I HA -0.315 3.855 4.170 0.001 0.000 0.245 25 I C 2.120 178.070 176.117 -0.278 0.000 1.097 25 I CA 1.229 62.334 61.300 -0.325 0.000 1.363 25 I CB -0.417 37.487 38.000 -0.160 0.000 1.051 25 I HN 0.291 nan 8.210 nan 0.000 0.413 26 D N 0.705 120.965 120.400 -0.234 0.000 2.117 26 D HA -0.178 4.462 4.640 0.001 0.000 0.197 26 D C 2.193 178.401 176.300 -0.154 0.000 0.987 26 D CA 1.005 54.913 54.000 -0.155 0.000 0.829 26 D CB -0.316 40.411 40.800 -0.121 0.000 0.961 26 D HN 0.239 nan 8.370 nan 0.000 0.460 27 L N 0.180 121.259 121.223 -0.240 0.000 1.989 27 L HA -0.209 4.132 4.340 0.001 0.000 0.211 27 L C 2.220 179.064 176.870 -0.044 0.000 1.071 27 L CA 1.583 56.320 54.840 -0.172 0.000 0.749 27 L CB -0.419 41.489 42.059 -0.252 0.000 0.890 27 L HN -0.060 nan 8.230 nan 0.000 0.431 28 F N 0.570 120.447 119.950 -0.122 0.000 2.134 28 F HA -0.172 4.355 4.527 0.001 0.000 0.299 28 F C 2.475 178.087 175.800 -0.313 0.000 1.097 28 F CA 0.862 58.680 58.000 -0.302 0.000 1.264 28 F CB -1.637 36.969 39.000 -0.656 0.000 1.001 28 F HN 0.230 nan 8.300 nan 0.000 0.479 29 N N 0.147 118.815 118.700 -0.053 0.000 2.205 29 N HA -0.146 4.594 4.740 0.001 0.000 0.186 29 N C 1.731 177.298 175.510 0.095 0.000 1.015 29 N CA 1.566 54.629 53.050 0.021 0.000 0.862 29 N CB -0.593 37.874 38.487 -0.033 0.000 0.986 29 N HN 0.340 nan 8.380 nan 0.000 0.429 30 S N -1.544 114.192 115.700 0.060 0.000 2.597 30 S HA 0.147 4.617 4.470 0.001 0.000 0.224 30 S C 0.340 175.001 174.600 0.101 0.000 0.955 30 S CA -0.475 57.760 58.200 0.060 0.000 0.933 30 S CB -0.114 63.097 63.200 0.018 0.000 0.788 30 S HN -0.064 nan 8.310 nan 0.000 0.488 31 T N 3.217 117.873 114.554 0.170 0.000 2.727 31 T HA 0.374 4.724 4.350 0.001 0.000 0.298 31 T C -0.251 174.605 174.700 0.261 0.000 0.942 31 T CA -0.308 61.900 62.100 0.179 0.000 0.997 31 T CB 1.016 69.988 68.868 0.174 0.000 0.917 31 T HN 0.258 nan 8.240 nan 0.000 0.487 32 S N 3.980 119.778 115.700 0.163 0.000 2.474 32 S HA 0.404 4.875 4.470 0.001 0.000 0.276 32 S C 0.156 174.836 174.600 0.132 0.000 1.227 32 S CA -0.637 57.649 58.200 0.145 0.000 1.050 32 S CB 0.051 63.294 63.200 0.073 0.000 0.939 32 S HN 0.536 nan 8.310 nan 0.000 0.490 33 I N 3.444 124.102 120.570 0.147 0.000 2.389 33 I HA 0.314 4.484 4.170 0.001 0.000 0.288 33 I C 0.510 176.653 176.117 0.042 0.000 0.999 33 I CA -0.527 60.813 61.300 0.067 0.000 1.129 33 I CB 1.444 39.428 38.000 -0.027 0.000 1.288 33 I HN 0.493 nan 8.210 nan 0.000 0.444 34 N N 3.847 122.602 118.700 0.091 0.000 2.373 34 N HA 0.003 4.744 4.740 0.001 0.000 0.181 34 N C 0.215 175.791 175.510 0.110 0.000 1.082 34 N CA 0.385 53.488 53.050 0.088 0.000 0.885 34 N CB 0.114 38.654 38.487 0.088 0.000 0.977 34 N HN 0.637 nan 8.380 nan 0.000 0.462 35 H N -0.881 118.187 119.070 -0.003 0.000 2.651 35 H HA 0.363 4.920 4.556 0.001 0.000 0.353 35 H C -1.029 174.294 175.328 -0.009 0.000 1.178 35 H CA -0.667 55.377 56.048 -0.007 0.000 1.224 35 H CB 0.917 30.667 29.762 -0.021 0.000 1.702 35 H HN -0.224 nan 8.280 nan 0.000 0.550 36 D N 0.959 121.363 120.400 0.006 0.000 2.338 36 D HA 0.314 4.954 4.640 0.001 0.000 0.255 36 D C -0.892 175.355 176.300 -0.090 0.000 1.237 36 D CA 0.007 53.977 54.000 -0.050 0.000 0.883 36 D CB 0.133 40.952 40.800 0.031 0.000 1.087 36 D HN 0.435 nan 8.370 nan 0.000 0.485 37 V N 3.650 123.437 119.914 -0.212 0.000 2.924 37 V HA 0.350 4.471 4.120 0.001 0.000 0.300 37 V C -1.692 174.276 176.094 -0.210 0.000 1.227 37 V CA -0.807 61.372 62.300 -0.202 0.000 0.954 37 V CB 2.139 33.751 31.823 -0.351 0.000 1.055 37 V HN 0.537 nan 8.190 nan 0.000 0.429 38 Q N 4.782 124.484 119.800 -0.162 0.000 2.322 38 Q HA 0.556 4.896 4.340 0.001 0.000 0.256 38 Q C -0.874 174.896 176.000 -0.383 0.000 0.960 38 Q CA -0.026 55.636 55.803 -0.236 0.000 0.934 38 Q CB 0.929 29.582 28.738 -0.141 0.000 1.200 38 Q HN 0.907 nan 8.270 nan 0.000 0.435 39 C N 3.389 122.337 119.300 -0.587 0.000 2.365 39 C HA 0.826 5.286 4.460 0.001 0.000 0.351 39 C C -0.477 174.117 174.990 -0.661 0.000 1.240 39 C CA -0.861 57.689 59.018 -0.779 0.000 2.062 39 C CB 0.663 27.403 27.740 -1.667 0.000 2.387 39 C HN 0.654 nan 8.230 nan 0.000 0.537 40 V N 3.150 122.819 119.914 -0.410 0.000 2.577 40 V HA 0.445 4.566 4.120 0.001 0.000 0.303 40 V C -0.556 175.442 176.094 -0.160 0.000 1.042 40 V CA -0.426 61.661 62.300 -0.354 0.000 0.872 40 V CB 1.788 33.353 31.823 -0.431 0.000 0.998 40 V HN 0.673 nan 8.190 nan 0.000 0.423 41 V N 4.125 124.009 119.914 -0.049 0.000 2.313 41 V HA 0.642 4.763 4.120 0.001 0.000 0.278 41 V C 0.541 176.642 176.094 0.012 0.000 1.017 41 V CA -0.462 61.843 62.300 0.009 0.000 0.823 41 V CB 1.509 33.432 31.823 0.167 0.000 1.010 41 V HN 0.985 nan 8.190 nan 0.000 0.443 42 A N 4.034 126.846 122.820 -0.014 0.000 2.279 42 A HA 0.683 5.004 4.320 0.001 0.000 0.306 42 A C 0.325 177.935 177.584 0.044 0.000 1.300 42 A CA -0.052 51.994 52.037 0.015 0.000 0.925 42 A CB 0.699 19.695 19.000 -0.007 0.000 1.152 42 A HN 0.741 nan 8.150 nan 0.000 0.544 43 S N 2.034 117.755 115.700 0.034 0.000 2.593 43 S HA 0.703 5.173 4.470 0.001 0.000 0.297 43 S C 0.532 175.112 174.600 -0.034 0.000 1.112 43 S CA 0.080 58.293 58.200 0.022 0.000 1.043 43 S CB 0.874 64.079 63.200 0.008 0.000 1.054 43 S HN 1.127 nan 8.310 nan 0.000 0.516 44 T N 1.557 116.108 114.554 -0.004 0.000 2.882 44 T HA 0.353 4.703 4.350 0.001 0.000 0.287 44 T C 1.150 175.781 174.700 -0.115 0.000 1.014 44 T CA -0.396 61.640 62.100 -0.107 0.000 1.049 44 T CB 0.049 68.956 68.868 0.065 0.000 1.001 44 T HN 0.580 nan 8.240 nan 0.000 0.525 45 F N 0.659 120.595 119.950 -0.024 0.000 2.120 45 F HA -0.149 4.379 4.527 0.001 0.000 0.300 45 F C 2.774 178.505 175.800 -0.115 0.000 1.095 45 F CA 1.376 59.341 58.000 -0.058 0.000 1.249 45 F CB -0.728 38.230 39.000 -0.070 0.000 0.995 45 F HN 0.534 nan 8.300 nan 0.000 0.480 46 V N -2.842 117.069 119.914 -0.006 0.000 2.913 46 V HA -0.214 3.907 4.120 0.001 0.000 0.260 46 V C 1.472 177.384 176.094 -0.304 0.000 1.098 46 V CA 1.830 64.011 62.300 -0.198 0.000 1.121 46 V CB -0.822 30.810 31.823 -0.319 0.000 0.714 46 V HN 0.411 nan 8.190 nan 0.000 0.487 47 H N -0.765 118.252 119.070 -0.087 0.000 2.652 47 H HA 0.416 4.972 4.556 0.001 0.000 0.274 47 H C 1.959 177.239 175.328 -0.081 0.000 1.021 47 H CA 0.242 56.185 56.048 -0.176 0.000 1.187 47 H CB 0.622 30.116 29.762 -0.447 0.000 1.505 47 H HN 0.407 nan 8.280 nan 0.000 0.530 48 L N 0.220 121.508 121.223 0.108 0.000 2.083 48 L HA -0.141 4.199 4.340 0.001 0.000 0.209 48 L C 2.716 179.771 176.870 0.309 0.000 1.083 48 L CA 1.144 56.112 54.840 0.214 0.000 0.752 48 L CB -0.322 41.907 42.059 0.282 0.000 0.899 48 L HN 0.211 nan 8.230 nan 0.000 0.433 49 A N -0.059 122.897 122.820 0.227 0.000 1.865 49 A HA -0.304 4.016 4.320 0.001 0.000 0.217 49 A C 2.348 180.033 177.584 0.168 0.000 1.191 49 A CA 2.158 54.357 52.037 0.271 0.000 0.623 49 A CB -0.609 18.462 19.000 0.120 0.000 0.826 49 A HN 0.456 nan 8.150 nan 0.000 0.444 50 M N -0.322 119.333 119.600 0.091 0.000 2.065 50 M HA -0.176 4.304 4.480 0.001 0.000 0.259 50 M C 2.059 178.370 176.300 0.019 0.000 1.069 50 M CA 2.570 57.892 55.300 0.036 0.000 1.110 50 M CB -0.610 31.989 32.600 0.000 0.000 1.328 50 M HN 0.414 nan 8.290 nan 0.000 0.405 51 T N 0.482 115.049 114.554 0.021 0.000 2.684 51 T HA -0.198 4.152 4.350 0.001 0.000 0.267 51 T C 1.699 176.411 174.700 0.020 0.000 1.036 51 T CA 1.936 64.040 62.100 0.008 0.000 1.148 51 T CB -0.355 68.524 68.868 0.018 0.000 0.863 51 T HN 0.342 nan 8.240 nan 0.000 0.436 52 K N 1.377 121.803 120.400 0.044 0.000 2.063 52 K HA -0.103 4.218 4.320 0.001 0.000 0.208 52 K C 2.258 178.836 176.600 -0.036 0.000 1.048 52 K CA 1.557 57.819 56.287 -0.042 0.000 0.928 52 K CB -0.241 32.148 32.500 -0.185 0.000 0.713 52 K HN 0.484 nan 8.250 nan 0.000 0.442 53 E N -0.354 119.851 120.200 0.009 0.000 2.106 53 E HA -0.175 4.175 4.350 0.001 0.000 0.192 53 E C 1.646 178.238 176.600 -0.014 0.000 0.984 53 E CA 1.097 57.498 56.400 0.002 0.000 0.806 53 E CB 0.152 29.866 29.700 0.023 0.000 0.750 53 E HN 0.262 nan 8.360 nan 0.000 0.458 54 R N -0.668 119.820 120.500 -0.020 0.000 2.257 54 R HA 0.170 4.511 4.340 0.001 0.000 0.195 54 R C 0.129 176.407 176.300 -0.036 0.000 0.921 54 R CA -0.349 55.732 56.100 -0.032 0.000 1.069 54 R CB 0.313 30.585 30.300 -0.046 0.000 1.115 54 R HN 0.052 nan 8.270 nan 0.000 0.571 55 L N 1.498 122.704 121.223 -0.028 0.000 2.369 55 L HA 0.195 4.535 4.340 0.001 0.000 0.279 55 L C -0.630 176.234 176.870 -0.009 0.000 1.108 55 L CA 0.722 55.547 54.840 -0.026 0.000 0.852 55 L CB 1.274 43.334 42.059 0.002 0.000 1.169 55 L HN -0.136 nan 8.230 nan 0.000 0.452 56 S N 5.122 120.817 115.700 -0.008 0.000 2.673 56 S HA 0.431 4.902 4.470 0.001 0.000 0.256 56 S C -1.486 173.147 174.600 0.056 0.000 1.141 56 S CA -0.547 57.664 58.200 0.019 0.000 1.109 56 S CB -0.164 63.032 63.200 -0.007 0.000 1.101 56 S HN 0.790 nan 8.310 nan 0.000 0.471 57 H N 5.381 124.450 119.070 -0.001 0.000 3.026 57 H HA 0.376 4.933 4.556 0.001 0.000 0.352 57 H C -2.448 172.948 175.328 0.114 0.000 1.090 57 H CA -1.337 54.739 56.048 0.046 0.000 1.268 57 H CB 2.484 32.252 29.762 0.009 0.000 1.816 57 H HN 0.361 nan 8.280 nan 0.000 0.518 58 P HA -0.076 nan 4.420 nan 0.000 0.221 58 P C 0.303 177.737 177.300 0.223 0.000 1.145 58 P CA 1.033 64.203 63.100 0.116 0.000 0.795 58 P CB 0.526 32.222 31.700 -0.008 0.000 0.775 59 K N -1.606 119.083 120.400 0.482 0.000 2.372 59 K HA 0.205 4.525 4.320 0.001 0.000 0.200 59 K C -0.103 176.464 176.600 -0.056 0.000 1.022 59 K CA -0.155 56.226 56.287 0.158 0.000 1.125 59 K CB 0.175 32.711 32.500 0.061 0.000 0.855 59 K HN 0.108 nan 8.250 nan 0.000 0.524 60 F N 1.361 121.298 119.950 -0.021 0.000 2.469 60 F HA 0.268 4.795 4.527 0.001 0.000 0.332 60 F C 0.227 175.964 175.800 -0.104 0.000 1.103 60 F CA -1.282 56.651 58.000 -0.113 0.000 0.979 60 F CB 1.524 40.474 39.000 -0.082 0.000 1.137 60 F HN -0.282 nan 8.300 nan 0.000 0.463 61 V N 1.241 121.107 119.914 -0.079 0.000 3.046 61 V HA 0.657 4.778 4.120 0.001 0.000 0.316 61 V C -0.423 175.624 176.094 -0.078 0.000 1.104 61 V CA -1.126 61.107 62.300 -0.113 0.000 1.006 61 V CB 2.089 33.719 31.823 -0.322 0.000 1.058 61 V HN 0.596 nan 8.190 nan 0.000 0.440 62 I N 2.127 122.702 120.570 0.009 0.000 2.428 62 I HA 0.755 4.926 4.170 0.001 0.000 0.296 62 I C 0.484 176.677 176.117 0.126 0.000 0.985 62 I CA -0.290 61.048 61.300 0.064 0.000 1.260 62 I CB 1.603 39.658 38.000 0.092 0.000 1.389 62 I HN 0.995 nan 8.210 nan 0.000 0.484 63 A N 4.499 127.396 122.820 0.130 0.000 2.380 63 A HA 0.889 5.209 4.320 0.001 0.000 0.315 63 A C -0.475 177.201 177.584 0.154 0.000 1.101 63 A CA -0.638 51.530 52.037 0.218 0.000 0.771 63 A CB 1.466 20.594 19.000 0.214 0.000 1.287 63 A HN 0.771 nan 8.150 nan 0.000 0.436 64 A N 0.131 123.053 122.820 0.170 0.000 2.302 64 A HA 0.518 4.839 4.320 0.001 0.000 0.285 64 A C 0.575 178.126 177.584 -0.055 0.000 1.105 64 A CA -0.324 51.735 52.037 0.036 0.000 0.816 64 A CB 0.326 19.377 19.000 0.085 0.000 1.067 64 A HN 0.878 nan 8.150 nan 0.000 0.489 65 Q N 0.066 119.753 119.800 -0.188 0.000 2.354 65 Q HA 0.050 4.391 4.340 0.001 0.000 0.203 65 Q C -0.487 175.384 176.000 -0.215 0.000 0.933 65 Q CA 0.815 56.503 55.803 -0.191 0.000 0.901 65 Q CB 0.127 28.736 28.738 -0.215 0.000 1.007 65 Q HN 0.830 nan 8.270 nan 0.000 0.495 66 N N -1.160 117.373 118.700 -0.279 0.000 2.598 66 N HA 0.544 5.285 4.740 0.001 0.000 0.263 66 N C -1.919 173.593 175.510 0.002 0.000 1.254 66 N CA -0.436 52.508 53.050 -0.177 0.000 0.863 66 N CB 2.134 40.498 38.487 -0.205 0.000 1.586 66 N HN 0.015 nan 8.380 nan 0.000 0.491 67 A N 0.012 122.859 122.820 0.044 0.000 2.611 67 A HA 0.596 4.917 4.320 0.001 0.000 0.282 67 A C 0.528 178.137 177.584 0.041 0.000 1.114 67 A CA -0.517 51.588 52.037 0.113 0.000 0.800 67 A CB 0.230 19.216 19.000 -0.023 0.000 1.325 67 A HN 0.806 nan 8.150 nan 0.000 0.411 68 G N 1.347 110.190 108.800 0.072 0.000 2.920 68 G HA2 0.323 4.284 3.960 0.001 0.000 0.208 68 G HA3 0.323 4.284 3.960 0.001 0.000 0.208 68 G C 0.260 175.162 174.900 0.004 0.000 1.159 68 G CA 0.657 45.773 45.100 0.026 0.000 0.784 68 G HN 1.018 nan 8.290 nan 0.000 0.535 69 N N -3.400 115.297 118.700 -0.005 0.000 2.927 69 N HA 0.498 5.239 4.740 0.001 0.000 0.248 69 N C 0.735 176.239 175.510 -0.010 0.000 1.443 69 N CA -0.145 52.898 53.050 -0.011 0.000 0.870 69 N CB 0.818 39.294 38.487 -0.018 0.000 1.444 69 N HN -0.101 nan 8.380 nan 0.000 0.519 70 A N -0.144 122.673 122.820 -0.005 0.000 1.940 70 A HA -0.192 4.128 4.320 0.001 0.000 0.219 70 A C 1.273 178.866 177.584 0.015 0.000 1.176 70 A CA 1.963 54.004 52.037 0.007 0.000 0.631 70 A CB -0.879 18.126 19.000 0.008 0.000 0.814 70 A HN 0.753 nan 8.150 nan 0.000 0.446 71 D N 0.112 120.512 120.400 -0.000 0.000 2.144 71 D HA 0.115 4.755 4.640 0.001 0.000 0.200 71 D C 1.413 177.710 176.300 -0.006 0.000 0.978 71 D CA 1.052 55.049 54.000 -0.005 0.000 0.833 71 D CB -0.522 40.263 40.800 -0.025 0.000 0.961 71 D HN 0.485 nan 8.370 nan 0.000 0.470 81 A N 0.238 123.157 122.820 0.165 0.000 1.902 81 A HA -0.145 4.175 4.320 0.001 0.000 0.217 81 A C 2.242 179.895 177.584 0.113 0.000 1.181 81 A CA 2.445 54.557 52.037 0.125 0.000 0.623 81 A CB -0.510 18.532 19.000 0.070 0.000 0.818 81 A HN 0.396 nan 8.150 nan 0.000 0.443 82 S N -0.048 115.705 115.700 0.090 0.000 2.368 82 S HA -0.112 4.358 4.470 0.001 0.000 0.225 82 S C 1.841 176.532 174.600 0.151 0.000 1.030 82 S CA 1.466 59.707 58.200 0.069 0.000 0.999 82 S CB -0.509 62.681 63.200 -0.017 0.000 0.844 82 S HN 0.503 nan 8.310 nan 0.000 0.459 83 L N 1.222 122.582 121.223 0.229 0.000 1.989 83 L HA -0.180 4.161 4.340 0.001 0.000 0.211 83 L C 2.635 179.664 176.870 0.265 0.000 1.071 83 L CA 1.173 56.221 54.840 0.346 0.000 0.749 83 L CB -0.504 41.868 42.059 0.521 0.000 0.890 83 L HN 0.160 nan 8.230 nan 0.000 0.431 84 K N -0.049 120.449 120.400 0.165 0.000 2.032 84 K HA -0.185 4.135 4.320 0.001 0.000 0.209 84 K C 1.756 178.376 176.600 0.033 0.000 1.048 84 K CA 1.488 57.752 56.287 -0.040 0.000 0.927 84 K CB -0.649 31.789 32.500 -0.104 0.000 0.712 84 K HN 0.293 nan 8.250 nan 0.000 0.441 85 D N -0.073 120.380 120.400 0.088 0.000 2.182 85 D HA -0.154 4.486 4.640 0.001 0.000 0.201 85 D C 1.453 177.854 176.300 0.168 0.000 0.986 85 D CA 0.689 54.749 54.000 0.099 0.000 0.847 85 D CB -0.190 40.667 40.800 0.095 0.000 0.942 85 D HN 0.090 nan 8.370 nan 0.000 0.467 86 F N 0.073 120.038 119.950 0.026 0.000 2.811 86 F HA 0.249 4.776 4.527 0.001 0.000 0.301 86 F C 1.572 177.391 175.800 0.033 0.000 1.151 86 F CA 0.645 58.665 58.000 0.034 0.000 1.412 86 F CB 0.204 39.237 39.000 0.056 0.000 1.113 86 F HN 0.057 nan 8.300 nan 0.000 0.579 87 G N 0.809 109.613 108.800 0.007 0.000 2.136 87 G HA2 -0.221 3.739 3.960 0.001 0.000 0.242 87 G HA3 -0.221 3.739 3.960 0.001 0.000 0.242 87 G C -0.176 174.711 174.900 -0.023 0.000 0.989 87 G CA 0.220 45.278 45.100 -0.070 0.000 0.682 87 G HN 0.227 nan 8.290 nan 0.000 0.522 88 V N 1.382 121.340 119.914 0.073 0.000 2.385 88 V HA 0.361 4.481 4.120 0.001 0.000 0.269 88 V C 0.707 176.835 176.094 0.056 0.000 1.043 88 V CA -0.365 62.031 62.300 0.160 0.000 0.906 88 V CB 1.412 33.425 31.823 0.317 0.000 0.995 88 V HN 0.335 nan 8.190 nan 0.000 0.467 89 N N 3.024 121.789 118.700 0.107 0.000 2.184 89 N HA 0.113 4.853 4.740 0.001 0.000 0.206 89 N C -0.552 175.023 175.510 0.108 0.000 1.151 89 N CA 0.117 53.109 53.050 -0.096 0.000 0.878 89 N CB 0.784 39.264 38.487 -0.012 0.000 1.014 89 N HN 0.611 nan 8.380 nan 0.000 0.512 90 W N 0.810 122.245 121.300 0.224 0.000 2.781 90 W HA 0.663 5.324 4.660 0.001 0.000 0.345 90 W C -0.374 176.332 176.519 0.312 0.000 1.085 90 W CA -0.523 56.979 57.345 0.262 0.000 1.198 90 W CB 1.493 31.029 29.460 0.125 0.000 1.423 90 W HN -0.311 nan 8.180 nan 0.000 0.532 91 I N 1.691 122.486 120.570 0.375 0.000 2.775 91 I HA 0.484 4.654 4.170 0.001 0.000 0.295 91 I C -1.532 174.637 176.117 0.087 0.000 1.287 91 I CA -0.990 60.394 61.300 0.140 0.000 1.029 91 I CB 1.683 39.592 38.000 -0.152 0.000 1.282 91 I HN 0.058 nan 8.210 nan 0.000 0.426 92 V N 7.392 127.329 119.914 0.039 0.000 2.427 92 V HA 0.534 4.654 4.120 0.001 0.000 0.286 92 V C -0.235 175.843 176.094 -0.026 0.000 1.034 92 V CA -0.358 61.956 62.300 0.023 0.000 0.893 92 V CB 1.384 33.217 31.823 0.017 0.000 0.982 92 V HN 0.456 nan 8.190 nan 0.000 0.452 93 L N 3.193 124.402 121.223 -0.024 0.000 2.388 93 L HA 0.775 5.115 4.340 0.001 0.000 0.264 93 L C 0.998 177.853 176.870 -0.024 0.000 0.998 93 L CA -0.342 54.473 54.840 -0.042 0.000 0.817 93 L CB 2.047 44.062 42.059 -0.074 0.000 1.338 93 L HN 0.812 nan 8.230 nan 0.000 0.414 94 G N -0.101 108.687 108.800 -0.019 0.000 2.162 94 G HA2 -0.266 3.694 3.960 0.001 0.000 0.260 94 G HA3 -0.266 3.694 3.960 0.001 0.000 0.260 94 G C 0.370 175.245 174.900 -0.042 0.000 0.976 94 G CA 0.193 45.277 45.100 -0.027 0.000 0.655 94 G HN 0.801 nan 8.290 nan 0.000 0.533 95 H N 1.461 120.468 119.070 -0.105 0.000 3.016 95 H HA 0.192 4.748 4.556 0.001 0.000 0.345 95 H C 2.140 177.354 175.328 -0.190 0.000 1.066 95 H CA 1.296 57.255 56.048 -0.149 0.000 1.390 95 H CB 0.854 30.537 29.762 -0.133 0.000 1.344 95 H HN 0.409 nan 8.280 nan 0.000 0.605 96 S N 2.626 117.904 115.700 -0.703 0.000 2.419 96 S HA -0.217 4.254 4.470 0.001 0.000 0.235 96 S C 1.783 176.070 174.600 -0.522 0.000 1.019 96 S CA 1.388 59.152 58.200 -0.727 0.000 0.982 96 S CB -0.188 62.300 63.200 -1.186 0.000 0.789 96 S HN 0.803 nan 8.310 nan 0.000 0.490 97 E N 1.321 121.502 120.200 -0.031 0.000 2.077 97 E HA -0.177 4.174 4.350 0.001 0.000 0.193 97 E C 2.372 179.184 176.600 0.355 0.000 0.989 97 E CA 0.902 57.439 56.400 0.227 0.000 0.800 97 E CB -0.003 29.899 29.700 0.337 0.000 0.746 97 E HN 0.430 nan 8.360 nan 0.000 0.452 98 R N 0.187 120.846 120.500 0.266 0.000 2.062 98 R HA -0.034 4.307 4.340 0.001 0.000 0.229 98 R C 2.472 178.907 176.300 0.225 0.000 1.128 98 R CA 1.118 57.393 56.100 0.291 0.000 0.960 98 R CB -0.492 29.877 30.300 0.115 0.000 0.855 98 R HN 0.218 nan 8.270 nan 0.000 0.432 99 R N -0.519 120.045 120.500 0.107 0.000 2.096 99 R HA -0.157 4.183 4.340 0.001 0.000 0.235 99 R C 2.122 178.529 176.300 0.179 0.000 1.127 99 R CA 1.446 57.612 56.100 0.111 0.000 0.968 99 R CB -0.183 30.160 30.300 0.073 0.000 0.861 99 R HN 0.260 nan 8.270 nan 0.000 0.440 100 W N -0.610 120.554 121.300 -0.227 0.000 2.443 100 W HA -0.003 4.658 4.660 0.001 0.000 0.296 100 W C 1.480 177.715 176.519 -0.474 0.000 1.202 100 W CA 0.678 57.725 57.345 -0.496 0.000 1.312 100 W CB -0.510 28.354 29.460 -0.994 0.000 1.120 100 W HN 0.102 nan 8.180 nan 0.000 0.536 101 Y N -4.333 116.088 120.300 0.202 0.000 2.430 101 Y HA 0.087 4.638 4.550 0.001 0.000 0.254 101 Y C 0.870 176.575 175.900 -0.325 0.000 1.088 101 Y CA 0.171 58.211 58.100 -0.101 0.000 1.267 101 Y CB -0.169 38.154 38.460 -0.229 0.000 1.204 101 Y HN -0.241 nan 8.280 nan 0.000 0.515 102 Y N -0.235 120.186 120.300 0.202 0.000 2.636 102 Y HA 0.417 4.968 4.550 0.001 0.000 0.260 102 Y C 1.514 177.465 175.900 0.084 0.000 1.177 102 Y CA -0.120 58.058 58.100 0.129 0.000 1.209 102 Y CB 0.892 39.418 38.460 0.111 0.000 1.166 102 Y HN 0.156 nan 8.280 nan 0.000 0.531 103 G N 0.539 109.434 108.800 0.158 0.000 2.143 103 G HA2 -0.294 3.666 3.960 0.001 0.000 0.248 103 G HA3 -0.294 3.666 3.960 0.001 0.000 0.248 103 G C -0.063 174.892 174.900 0.092 0.000 0.991 103 G CA -0.118 45.042 45.100 0.101 0.000 0.689 103 G HN 0.453 nan 8.290 nan 0.000 0.522 104 E N 2.199 122.466 120.200 0.111 0.000 1.944 104 E HA 0.309 4.660 4.350 0.001 0.000 0.272 104 E C 1.295 177.927 176.600 0.052 0.000 1.195 104 E CA 0.441 56.887 56.400 0.076 0.000 0.926 104 E CB 0.238 29.984 29.700 0.077 0.000 1.051 104 E HN 0.570 nan 8.360 nan 0.000 0.404 105 T N 0.546 115.122 114.554 0.037 0.000 2.726 105 T HA 0.046 4.396 4.350 0.001 0.000 0.294 105 T C 1.245 175.954 174.700 0.015 0.000 1.013 105 T CA -0.703 61.412 62.100 0.026 0.000 0.996 105 T CB 0.719 69.599 68.868 0.020 0.000 1.016 105 T HN 0.172 nan 8.240 nan 0.000 0.529 106 N N 0.905 119.610 118.700 0.008 0.000 2.091 106 N HA -0.137 4.603 4.740 0.001 0.000 0.193 106 N C 1.730 177.237 175.510 -0.004 0.000 1.021 106 N CA 1.677 54.726 53.050 -0.003 0.000 0.862 106 N CB -0.547 37.937 38.487 -0.005 0.000 1.018 106 N HN 0.699 nan 8.380 nan 0.000 0.429 107 E N 0.330 120.531 120.200 0.003 0.000 2.107 107 E HA 0.072 4.422 4.350 0.001 0.000 0.191 107 E C 2.115 178.715 176.600 -0.000 0.000 0.982 107 E CA 0.276 56.678 56.400 0.004 0.000 0.809 107 E CB -0.185 29.520 29.700 0.009 0.000 0.756 107 E HN 0.374 nan 8.360 nan 0.000 0.459 108 I N -0.017 120.555 120.570 0.004 0.000 2.226 108 I HA -0.258 3.912 4.170 0.001 0.000 0.245 108 I C 1.988 178.099 176.117 -0.009 0.000 1.100 108 I CA 0.769 62.071 61.300 0.003 0.000 1.374 108 I CB -0.164 37.846 38.000 0.016 0.000 1.057 108 I HN 0.007 nan 8.210 nan 0.000 0.413 109 V N 0.937 120.844 119.914 -0.011 0.000 2.295 109 V HA -0.296 3.824 4.120 0.001 0.000 0.246 109 V C 2.711 178.780 176.094 -0.043 0.000 1.049 109 V CA 1.971 64.254 62.300 -0.027 0.000 1.024 109 V CB -1.084 30.723 31.823 -0.027 0.000 0.648 109 V HN 0.498 nan 8.190 nan 0.000 0.447 110 A N -0.000 122.799 122.820 -0.035 0.000 1.908 110 A HA -0.278 4.042 4.320 0.001 0.000 0.218 110 A C 1.998 179.557 177.584 -0.043 0.000 1.181 110 A CA 2.179 54.191 52.037 -0.041 0.000 0.627 110 A CB -0.672 18.316 19.000 -0.020 0.000 0.818 110 A HN 0.546 nan 8.150 nan 0.000 0.445 111 D N -0.327 120.055 120.400 -0.029 0.000 2.117 111 D HA -0.108 4.533 4.640 0.001 0.000 0.197 111 D C 1.952 178.226 176.300 -0.043 0.000 0.987 111 D CA 1.354 55.337 54.000 -0.028 0.000 0.829 111 D CB -0.266 40.525 40.800 -0.015 0.000 0.961 111 D HN 0.508 nan 8.370 nan 0.000 0.460 112 K N 0.357 120.727 120.400 -0.051 0.000 2.057 112 K HA -0.073 4.248 4.320 0.001 0.000 0.207 112 K C 2.200 178.741 176.600 -0.099 0.000 1.049 112 K CA 0.611 56.854 56.287 -0.073 0.000 0.931 112 K CB -0.079 32.377 32.500 -0.073 0.000 0.714 112 K HN -0.007 nan 8.250 nan 0.000 0.440 113 V N 1.480 121.334 119.914 -0.100 0.000 2.295 113 V HA -0.284 3.836 4.120 0.001 0.000 0.246 113 V C 2.393 178.416 176.094 -0.118 0.000 1.049 113 V CA 2.123 64.347 62.300 -0.126 0.000 1.024 113 V CB -0.798 30.935 31.823 -0.149 0.000 0.648 113 V HN 0.371 nan 8.190 nan 0.000 0.447 114 A N 0.023 122.785 122.820 -0.096 0.000 1.908 114 A HA -0.149 4.171 4.320 0.001 0.000 0.218 114 A C 2.431 179.984 177.584 -0.051 0.000 1.181 114 A CA 2.278 54.270 52.037 -0.074 0.000 0.627 114 A CB -0.851 18.119 19.000 -0.049 0.000 0.818 114 A HN 0.594 nan 8.150 nan 0.000 0.445 115 A N -0.265 122.526 122.820 -0.049 0.000 1.902 115 A HA 0.157 4.477 4.320 0.001 0.000 0.217 115 A C 2.502 180.072 177.584 -0.022 0.000 1.181 115 A CA 2.164 54.182 52.037 -0.032 0.000 0.623 115 A CB -0.973 18.003 19.000 -0.039 0.000 0.818 115 A HN 1.059 nan 8.150 nan 0.000 0.443 116 A N -0.704 122.071 122.820 -0.075 0.000 1.897 116 A HA 0.073 4.393 4.320 0.001 0.000 0.215 116 A C 2.214 179.861 177.584 0.105 0.000 1.181 116 A CA 1.583 53.571 52.037 -0.082 0.000 0.620 116 A CB -0.851 17.973 19.000 -0.292 0.000 0.821 116 A HN 0.358 nan 8.150 nan 0.000 0.443 117 V N 0.046 119.962 119.914 0.004 0.000 2.295 117 V HA -0.270 3.850 4.120 0.001 0.000 0.246 117 V C 3.069 179.175 176.094 0.020 0.000 1.049 117 V CA 1.946 64.241 62.300 -0.008 0.000 1.024 117 V CB -1.257 30.516 31.823 -0.084 0.000 0.648 117 V HN 0.607 nan 8.190 nan 0.000 0.447 118 A N -0.522 122.309 122.820 0.019 0.000 1.940 118 A HA -0.224 4.097 4.320 0.001 0.000 0.219 118 A C 2.375 179.990 177.584 0.052 0.000 1.176 118 A CA 2.284 54.335 52.037 0.024 0.000 0.631 118 A CB -0.662 18.349 19.000 0.017 0.000 0.814 118 A HN 0.511 nan 8.150 nan 0.000 0.446 119 S N -1.698 114.070 115.700 0.115 0.000 2.555 119 S HA 0.308 4.778 4.470 0.001 0.000 0.230 119 S C 1.346 175.994 174.600 0.081 0.000 0.978 119 S CA 0.971 59.268 58.200 0.162 0.000 0.934 119 S CB -0.139 63.273 63.200 0.354 0.000 0.766 119 S HN 1.696 nan 8.310 nan 0.000 0.533 120 G N 0.723 109.554 108.800 0.051 0.000 2.130 120 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 120 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 120 G C -0.099 174.697 174.900 -0.172 0.000 0.999 120 G CA -0.567 44.489 45.100 -0.073 0.000 0.686 120 G HN 0.398 nan 8.290 nan 0.000 0.515 121 F N 0.832 120.714 119.950 -0.114 0.000 2.399 121 F HA 0.647 5.174 4.527 0.001 0.000 0.342 121 F C 1.246 176.858 175.800 -0.312 0.000 1.106 121 F CA -0.681 57.214 58.000 -0.176 0.000 1.196 121 F CB 0.852 39.781 39.000 -0.118 0.000 1.163 121 F HN -0.064 nan 8.300 nan 0.000 0.547 122 M N 3.477 122.833 119.600 -0.407 0.000 2.200 122 M HA 0.240 4.720 4.480 0.001 0.000 0.355 122 M C -0.694 175.319 176.300 -0.478 0.000 1.283 122 M CA -0.214 54.631 55.300 -0.759 0.000 1.124 122 M CB 0.751 32.173 32.600 -1.964 0.000 1.625 122 M HN 0.169 nan 8.290 nan 0.000 0.463 123 V N 5.665 125.399 119.914 -0.299 0.000 2.448 123 V HA 0.470 4.591 4.120 0.001 0.000 0.295 123 V C 0.045 176.107 176.094 -0.053 0.000 1.025 123 V CA -0.642 61.584 62.300 -0.124 0.000 0.859 123 V CB 2.036 33.780 31.823 -0.133 0.000 0.988 123 V HN 0.674 nan 8.190 nan 0.000 0.431 124 I N 4.514 125.119 120.570 0.058 0.000 2.306 124 I HA 0.576 4.746 4.170 0.001 0.000 0.288 124 I C 0.482 176.613 176.117 0.024 0.000 1.036 124 I CA -0.213 61.141 61.300 0.089 0.000 1.221 124 I CB 1.313 39.416 38.000 0.173 0.000 1.385 124 I HN 0.678 nan 8.210 nan 0.000 0.472 125 A N 6.447 129.261 122.820 -0.009 0.000 2.260 125 A HA 0.564 4.885 4.320 0.001 0.000 0.314 125 A C -0.439 177.127 177.584 -0.030 0.000 1.257 125 A CA -0.387 51.627 52.037 -0.039 0.000 0.871 125 A CB 0.477 19.429 19.000 -0.080 0.000 1.166 125 A HN 0.774 nan 8.150 nan 0.000 0.522 126 C N 3.293 122.566 119.300 -0.045 0.000 2.365 126 C HA 0.765 5.226 4.460 0.001 0.000 0.351 126 C C 0.343 175.279 174.990 -0.090 0.000 1.240 126 C CA -0.410 58.559 59.018 -0.080 0.000 2.062 126 C CB -0.643 27.022 27.740 -0.125 0.000 2.387 126 C HN 0.763 nan 8.230 nan 0.000 0.537 127 I N 0.437 120.953 120.570 -0.090 0.000 2.994 127 I HA 1.004 5.175 4.170 0.001 0.000 0.306 127 I C -0.278 175.795 176.117 -0.074 0.000 1.195 127 I CA -0.434 60.834 61.300 -0.054 0.000 1.001 127 I CB 2.277 40.274 38.000 -0.005 0.000 1.244 127 I HN 0.828 nan 8.210 nan 0.000 0.437 128 G N 2.721 111.506 108.800 -0.025 0.000 2.361 128 G HA2 0.354 4.314 3.960 0.001 0.000 0.299 128 G HA3 0.354 4.314 3.960 0.001 0.000 0.299 128 G C -2.008 172.947 174.900 0.091 0.000 1.544 128 G CA -0.644 44.444 45.100 -0.020 0.000 0.860 128 G HN 0.994 nan 8.290 nan 0.000 0.610 129 E N -0.048 120.294 120.200 0.236 0.000 2.222 129 E HA 0.674 5.024 4.350 0.001 0.000 0.272 129 E C 0.416 177.208 176.600 0.320 0.000 0.982 129 E CA -0.216 56.329 56.400 0.241 0.000 0.842 129 E CB 1.496 31.322 29.700 0.210 0.000 1.144 129 E HN 0.786 nan 8.360 nan 0.000 0.397 130 T N -0.250 114.460 114.554 0.260 0.000 2.788 130 T HA 0.127 4.477 4.350 0.001 0.000 0.280 130 T C 1.304 176.179 174.700 0.291 0.000 0.984 130 T CA -0.680 61.599 62.100 0.299 0.000 0.972 130 T CB 0.660 69.638 68.868 0.184 0.000 1.039 130 T HN 0.390 nan 8.240 nan 0.000 0.530 131 L N 1.029 122.429 121.223 0.295 0.000 1.990 131 L HA -0.100 4.240 4.340 0.001 0.000 0.213 131 L C 2.680 179.620 176.870 0.115 0.000 1.072 131 L CA 1.996 56.983 54.840 0.245 0.000 0.755 131 L CB -1.625 40.559 42.059 0.209 0.000 0.889 131 L HN 0.790 nan 8.230 nan 0.000 0.432 132 Q N -0.175 119.667 119.800 0.070 0.000 2.096 132 Q HA -0.218 4.122 4.340 0.001 0.000 0.204 132 Q C 2.197 178.209 176.000 0.019 0.000 0.982 132 Q CA 2.164 57.982 55.803 0.024 0.000 0.850 132 Q CB -0.304 28.429 28.738 -0.008 0.000 0.901 132 Q HN 0.630 nan 8.270 nan 0.000 0.422 133 E N -0.166 120.057 120.200 0.038 0.000 2.072 133 E HA -0.145 4.205 4.350 0.001 0.000 0.191 133 E C 2.041 178.643 176.600 0.003 0.000 0.985 133 E CA 0.699 57.116 56.400 0.029 0.000 0.801 133 E CB -0.062 29.672 29.700 0.057 0.000 0.750 133 E HN 0.204 nan 8.360 nan 0.000 0.452 134 R N 1.117 121.611 120.500 -0.011 0.000 2.075 134 R HA -0.144 4.196 4.340 0.001 0.000 0.232 134 R C 1.833 178.069 176.300 -0.107 0.000 1.126 134 R CA 1.440 57.468 56.100 -0.119 0.000 0.963 134 R CB 0.075 30.185 30.300 -0.316 0.000 0.858 134 R HN 0.134 nan 8.270 nan 0.000 0.435 135 E N -0.149 120.015 120.200 -0.061 0.000 2.268 135 E HA -0.096 4.255 4.350 0.001 0.000 0.195 135 E C 1.292 177.871 176.600 -0.034 0.000 0.995 135 E CA 1.260 57.632 56.400 -0.047 0.000 0.836 135 E CB 0.191 29.881 29.700 -0.016 0.000 0.763 135 E HN 0.391 nan 8.360 nan 0.000 0.491 136 S N -0.703 114.981 115.700 -0.026 0.000 2.634 136 S HA 0.230 4.700 4.470 0.001 0.000 0.221 136 S C 1.308 175.893 174.600 -0.024 0.000 0.952 136 S CA 0.125 58.312 58.200 -0.020 0.000 0.930 136 S CB 0.475 63.667 63.200 -0.013 0.000 0.780 136 S HN 0.290 nan 8.310 nan 0.000 0.498 137 G N 1.926 110.704 108.800 -0.037 0.000 2.198 137 G HA2 -0.259 3.702 3.960 0.001 0.000 0.257 137 G HA3 -0.259 3.702 3.960 0.001 0.000 0.257 137 G C 0.481 175.364 174.900 -0.029 0.000 1.042 137 G CA 0.155 45.231 45.100 -0.039 0.000 0.791 137 G HN 0.560 nan 8.290 nan 0.000 0.502 138 R N -0.558 119.928 120.500 -0.024 0.000 2.546 138 R HA 0.183 4.523 4.340 0.001 0.000 0.320 138 R C 2.072 178.373 176.300 0.002 0.000 1.021 138 R CA 0.464 56.560 56.100 -0.007 0.000 1.088 138 R CB 0.038 30.338 30.300 -0.000 0.000 1.278 138 R HN 0.322 nan 8.270 nan 0.000 0.557 139 T N 1.575 116.123 114.554 -0.010 0.000 2.597 139 T HA -0.277 4.073 4.350 0.001 0.000 0.267 139 T C 2.035 176.747 174.700 0.021 0.000 1.053 139 T CA 2.128 64.237 62.100 0.014 0.000 1.165 139 T CB -0.126 68.727 68.868 -0.025 0.000 0.863 139 T HN 0.415 nan 8.240 nan 0.000 0.427 140 A N 0.606 123.427 122.820 0.001 0.000 1.865 140 A HA -0.071 4.250 4.320 0.001 0.000 0.217 140 A C 2.610 180.196 177.584 0.002 0.000 1.191 140 A CA 1.877 53.916 52.037 0.003 0.000 0.623 140 A CB -1.249 17.756 19.000 0.008 0.000 0.826 140 A HN 0.368 nan 8.150 nan 0.000 0.444 141 V N -0.412 119.506 119.914 0.007 0.000 2.407 141 V HA -0.167 3.953 4.120 0.001 0.000 0.248 141 V C 2.362 178.453 176.094 -0.005 0.000 1.055 141 V CA 2.360 64.663 62.300 0.006 0.000 1.049 141 V CB -0.340 31.490 31.823 0.012 0.000 0.662 141 V HN 0.308 nan 8.190 nan 0.000 0.455 142 V N -0.353 119.565 119.914 0.007 0.000 2.270 142 V HA -0.165 3.955 4.120 0.001 0.000 0.245 142 V C 2.500 178.593 176.094 -0.002 0.000 1.043 142 V CA 2.143 64.451 62.300 0.013 0.000 1.014 142 V CB -0.272 31.575 31.823 0.041 0.000 0.645 142 V HN 0.437 nan 8.190 nan 0.000 0.447 143 V N -0.146 119.775 119.914 0.012 0.000 2.358 143 V HA -0.198 3.923 4.120 0.001 0.000 0.246 143 V C 2.234 178.255 176.094 -0.122 0.000 1.047 143 V CA 1.727 64.028 62.300 0.001 0.000 1.035 143 V CB -0.460 31.408 31.823 0.075 0.000 0.658 143 V HN 0.437 nan 8.190 nan 0.000 0.452 144 L N -0.585 120.542 121.223 -0.161 0.000 2.156 144 L HA -0.111 4.230 4.340 0.001 0.000 0.208 144 L C 2.557 179.216 176.870 -0.352 0.000 1.095 144 L CA 1.493 56.114 54.840 -0.365 0.000 0.770 144 L CB -0.985 40.930 42.059 -0.240 0.000 0.914 144 L HN 0.335 nan 8.230 nan 0.000 0.439 145 T N -0.666 113.794 114.554 -0.156 0.000 2.777 145 T HA -0.196 4.155 4.350 0.001 0.000 0.266 145 T C 1.927 176.557 174.700 -0.117 0.000 1.040 145 T CA 1.241 63.282 62.100 -0.098 0.000 1.141 145 T CB -0.103 68.744 68.868 -0.034 0.000 0.868 145 T HN 0.385 nan 8.240 nan 0.000 0.444 146 Q N 0.134 119.865 119.800 -0.115 0.000 2.050 146 Q HA 0.017 4.357 4.340 0.001 0.000 0.202 146 Q C 2.348 178.262 176.000 -0.144 0.000 0.980 146 Q CA 1.198 56.944 55.803 -0.095 0.000 0.840 146 Q CB -0.271 28.431 28.738 -0.060 0.000 0.898 146 Q HN 0.472 nan 8.270 nan 0.000 0.424 147 I N 0.277 120.691 120.570 -0.260 0.000 2.439 147 I HA -0.202 3.968 4.170 0.001 0.000 0.251 147 I C 2.109 178.001 176.117 -0.374 0.000 1.139 147 I CA 0.644 61.755 61.300 -0.315 0.000 1.438 147 I CB -0.065 37.695 38.000 -0.400 0.000 1.085 147 I HN 0.141 nan 8.210 nan 0.000 0.427 148 A N 0.734 123.256 122.820 -0.496 0.000 1.908 148 A HA -0.209 4.112 4.320 0.001 0.000 0.218 148 A C 2.483 180.101 177.584 0.057 0.000 1.181 148 A CA 1.789 53.755 52.037 -0.117 0.000 0.627 148 A CB -1.017 17.998 19.000 0.025 0.000 0.818 148 A HN 0.524 nan 8.150 nan 0.000 0.445 149 A N -0.027 122.789 122.820 -0.008 0.000 1.883 149 A HA -0.135 4.185 4.320 0.001 0.000 0.217 149 A C 2.143 179.742 177.584 0.026 0.000 1.186 149 A CA 1.660 53.707 52.037 0.017 0.000 0.624 149 A CB -0.647 18.348 19.000 -0.008 0.000 0.822 149 A HN 0.516 nan 8.150 nan 0.000 0.444 150 I N -0.333 120.238 120.570 0.001 0.000 2.179 150 I HA -0.280 3.890 4.170 0.001 0.000 0.242 150 I C 2.974 179.120 176.117 0.049 0.000 1.088 150 I CA 1.125 62.415 61.300 -0.017 0.000 1.357 150 I CB -0.378 37.578 38.000 -0.073 0.000 1.051 150 I HN 0.355 nan 8.210 nan 0.000 0.409 151 A N 0.536 123.486 122.820 0.217 0.000 1.978 151 A HA -0.274 4.046 4.320 0.001 0.000 0.220 151 A C 2.339 180.097 177.584 0.291 0.000 1.170 151 A CA 1.879 54.185 52.037 0.448 0.000 0.636 151 A CB -0.580 18.909 19.000 0.816 0.000 0.810 151 A HN 0.367 nan 8.150 nan 0.000 0.448 152 K N -0.252 120.271 120.400 0.205 0.000 2.113 152 K HA -0.178 4.142 4.320 0.001 0.000 0.208 152 K C 1.027 177.686 176.600 0.098 0.000 1.047 152 K CA 1.635 58.007 56.287 0.141 0.000 0.928 152 K CB -0.017 32.544 32.500 0.103 0.000 0.716 152 K HN 0.247 nan 8.250 nan 0.000 0.446 153 K N 0.271 120.711 120.400 0.067 0.000 2.387 153 K HA 0.181 4.501 4.320 0.001 0.000 0.198 153 K C 0.069 176.678 176.600 0.015 0.000 1.022 153 K CA 0.164 56.469 56.287 0.030 0.000 1.128 153 K CB 0.399 32.900 32.500 0.002 0.000 0.853 153 K HN 0.183 nan 8.250 nan 0.000 0.523 154 L N 0.613 121.864 121.223 0.046 0.000 2.319 154 L HA 0.398 4.738 4.340 0.001 0.000 0.267 154 L C -0.053 176.891 176.870 0.122 0.000 1.011 154 L CA -0.954 53.901 54.840 0.025 0.000 0.818 154 L CB 1.899 43.895 42.059 -0.105 0.000 1.316 154 L HN -0.192 nan 8.230 nan 0.000 0.432 155 K N 0.380 120.845 120.400 0.107 0.000 2.123 155 K HA 0.258 4.578 4.320 0.001 0.000 0.248 155 K C 0.503 177.257 176.600 0.256 0.000 0.969 155 K CA -0.673 55.701 56.287 0.146 0.000 0.882 155 K CB 2.038 34.590 32.500 0.086 0.000 1.080 155 K HN 0.378 nan 8.250 nan 0.000 0.441 156 K N 1.400 121.937 120.400 0.229 0.000 2.059 156 K HA -0.258 4.062 4.320 0.001 0.000 0.212 156 K C 1.729 178.499 176.600 0.282 0.000 1.050 156 K CA 2.007 58.447 56.287 0.254 0.000 0.927 156 K CB -0.189 32.367 32.500 0.093 0.000 0.714 156 K HN 0.706 nan 8.250 nan 0.000 0.447 157 A N 1.426 124.346 122.820 0.167 0.000 1.978 157 A HA -0.195 4.125 4.320 0.001 0.000 0.220 157 A C 1.538 179.197 177.584 0.124 0.000 1.170 157 A CA 2.011 54.123 52.037 0.124 0.000 0.636 157 A CB -0.502 18.540 19.000 0.071 0.000 0.810 157 A HN 0.440 nan 8.150 nan 0.000 0.448 158 D N -1.197 119.268 120.400 0.109 0.000 2.263 158 D HA -0.163 4.477 4.640 0.001 0.000 0.208 158 D C 1.399 177.669 176.300 -0.049 0.000 0.971 158 D CA 0.812 54.807 54.000 -0.009 0.000 0.867 158 D CB -0.379 40.363 40.800 -0.096 0.000 0.929 158 D HN 0.759 nan 8.370 nan 0.000 0.492 159 W N 1.754 123.061 121.300 0.012 0.000 2.392 159 W HA -0.038 4.623 4.660 0.001 0.000 0.279 159 W C 2.479 179.001 176.519 0.005 0.000 1.225 159 W CA 0.950 58.306 57.345 0.017 0.000 1.233 159 W CB -0.441 29.039 29.460 0.034 0.000 1.122 159 W HN -0.064 nan 8.180 nan 0.000 0.561 160 A N 0.048 122.971 122.820 0.173 0.000 2.131 160 A HA -0.156 4.165 4.320 0.001 0.000 0.220 160 A C 1.808 179.396 177.584 0.008 0.000 1.158 160 A CA 1.311 53.401 52.037 0.089 0.000 0.665 160 A CB -0.321 18.717 19.000 0.064 0.000 0.795 160 A HN 0.045 nan 8.150 nan 0.000 0.460 161 K N -0.653 119.720 120.400 -0.046 0.000 2.358 161 K HA 0.299 4.620 4.320 0.001 0.000 0.197 161 K C -0.350 176.139 176.600 -0.184 0.000 1.025 161 K CA 0.127 56.329 56.287 -0.141 0.000 1.104 161 K CB 0.412 32.829 32.500 -0.139 0.000 0.855 161 K HN 0.258 nan 8.250 nan 0.000 0.531 162 V N 1.603 121.441 119.914 -0.126 0.000 2.513 162 V HA 0.362 4.482 4.120 0.001 0.000 0.299 162 V C -0.239 175.852 176.094 -0.004 0.000 1.035 162 V CA -0.930 61.282 62.300 -0.147 0.000 0.889 162 V CB 2.255 33.862 31.823 -0.361 0.000 0.988 162 V HN -0.229 nan 8.190 nan 0.000 0.440 163 V N 5.425 125.341 119.914 0.004 0.000 2.604 163 V HA 0.529 4.649 4.120 0.001 0.000 0.305 163 V C -0.492 175.647 176.094 0.075 0.000 1.043 163 V CA -0.643 61.712 62.300 0.092 0.000 0.888 163 V CB 2.101 34.018 31.823 0.156 0.000 0.995 163 V HN 0.570 nan 8.190 nan 0.000 0.429 164 I N 3.455 124.086 120.570 0.101 0.000 2.359 164 I HA 0.626 4.796 4.170 0.001 0.000 0.294 164 I C 0.448 176.593 176.117 0.047 0.000 0.987 164 I CA -0.361 60.980 61.300 0.069 0.000 1.225 164 I CB 1.574 39.632 38.000 0.096 0.000 1.366 164 I HN 0.730 nan 8.210 nan 0.000 0.466 165 A N 6.799 129.633 122.820 0.022 0.000 2.271 165 A HA 0.366 4.686 4.320 0.001 0.000 0.317 165 A C -0.990 176.579 177.584 -0.025 0.000 1.245 165 A CA -0.490 51.549 52.037 0.003 0.000 0.857 165 A CB 0.298 19.295 19.000 -0.004 0.000 1.175 165 A HN 0.568 nan 8.150 nan 0.000 0.512 166 Y N 2.326 122.530 120.300 -0.159 0.000 2.486 166 Y HA 0.318 4.869 4.550 0.001 0.000 0.348 166 Y C 0.421 176.236 175.900 -0.141 0.000 1.000 166 Y CA -0.077 57.938 58.100 -0.141 0.000 1.253 166 Y CB 0.447 38.794 38.460 -0.188 0.000 1.140 166 Y HN 0.709 nan 8.280 nan 0.000 0.526 167 E N 9.215 128.981 120.200 -0.724 0.000 2.081 167 E HA 0.279 4.629 4.350 0.001 0.000 0.281 167 E C -2.526 173.480 176.600 -0.990 0.000 0.986 167 E CA -2.626 53.331 56.400 -0.740 0.000 0.796 167 E CB 0.861 30.225 29.700 -0.560 0.000 1.085 167 E HN 0.394 nan 8.360 nan 0.000 0.398 168 P HA 0.017 nan 4.420 nan 0.000 0.244 168 P C 0.726 177.527 177.300 -0.832 0.000 1.769 168 P CA -0.032 62.536 63.100 -0.886 0.000 1.102 168 P CB 0.639 31.890 31.700 -0.748 0.000 1.937 169 V N 2.679 122.321 119.914 -0.454 0.000 2.392 169 V HA -0.200 3.921 4.120 0.001 0.000 0.249 169 V C 2.331 178.387 176.094 -0.062 0.000 1.059 169 V CA 1.894 64.039 62.300 -0.258 0.000 1.051 169 V CB -1.367 30.408 31.823 -0.081 0.000 0.658 169 V HN 0.541 nan 8.190 nan 0.000 0.455 170 W N 1.080 122.414 121.300 0.056 0.000 2.341 170 W HA -0.152 4.508 4.660 0.001 0.000 0.283 170 W C 1.870 178.439 176.519 0.084 0.000 1.215 170 W CA 1.254 58.656 57.345 0.094 0.000 1.211 170 W CB -1.032 28.485 29.460 0.094 0.000 1.131 170 W HN 0.333 nan 8.180 nan 0.000 0.552 171 A N 0.751 123.230 122.820 -0.570 0.000 2.267 171 A HA 0.242 4.562 4.320 0.001 0.000 0.213 171 A C 0.954 178.406 177.584 -0.220 0.000 1.192 171 A CA -0.330 51.435 52.037 -0.453 0.000 0.851 171 A CB -0.572 17.884 19.000 -0.907 0.000 0.881 171 A HN 0.173 nan 8.150 nan 0.000 0.494 172 I N 0.464 120.923 120.570 -0.186 0.000 2.741 172 I HA 0.192 4.362 4.170 0.001 0.000 0.288 172 I C 1.583 177.698 176.117 -0.004 0.000 1.192 172 I CA 1.443 62.676 61.300 -0.112 0.000 1.426 172 I CB 0.268 38.184 38.000 -0.140 0.000 1.367 172 I HN 0.462 nan 8.210 nan 0.000 0.563 173 G N 3.752 112.547 108.800 -0.009 0.000 2.179 173 G HA2 -0.337 3.624 3.960 0.001 0.000 0.260 173 G HA3 -0.337 3.624 3.960 0.001 0.000 0.260 173 G C 0.858 175.776 174.900 0.030 0.000 0.977 173 G CA 0.664 45.779 45.100 0.026 0.000 0.641 173 G HN 0.731 nan 8.290 nan 0.000 0.533 174 T N -2.689 111.878 114.554 0.021 0.000 3.035 174 T HA 0.405 4.756 4.350 0.001 0.000 0.259 174 T C 2.571 177.290 174.700 0.031 0.000 1.078 174 T CA 1.827 63.951 62.100 0.039 0.000 1.132 174 T CB 0.118 69.021 68.868 0.058 0.000 0.900 174 T HN 2.198 nan 8.240 nan 0.000 0.480 175 G N 1.130 109.938 108.800 0.014 0.000 2.176 175 G HA2 -0.191 3.769 3.960 0.001 0.000 0.253 175 G HA3 -0.191 3.769 3.960 0.001 0.000 0.253 175 G C -0.014 174.899 174.900 0.022 0.000 0.979 175 G CA 0.066 45.175 45.100 0.015 0.000 0.641 175 G HN 0.608 nan 8.290 nan 0.000 0.530 176 K N 0.635 121.051 120.400 0.026 0.000 2.244 176 K HA 0.618 4.938 4.320 0.001 0.000 0.260 176 K C 0.275 176.894 176.600 0.032 0.000 0.951 176 K CA -0.571 55.744 56.287 0.045 0.000 0.826 176 K CB 2.460 35.010 32.500 0.082 0.000 1.108 176 K HN 0.085 nan 8.250 nan 0.000 0.433 177 V N 2.003 121.950 119.914 0.056 0.000 2.686 177 V HA 0.254 4.375 4.120 0.001 0.000 0.295 177 V C 0.618 176.781 176.094 0.116 0.000 1.057 177 V CA -0.984 61.368 62.300 0.086 0.000 1.012 177 V CB 1.371 33.245 31.823 0.084 0.000 1.006 177 V HN 0.864 nan 8.190 nan 0.000 0.477 178 A N 3.093 126.017 122.820 0.173 0.000 2.498 178 A HA 0.432 4.753 4.320 0.001 0.000 0.239 178 A C 0.895 178.559 177.584 0.133 0.000 1.068 178 A CA 0.329 52.528 52.037 0.271 0.000 0.766 178 A CB -0.158 19.108 19.000 0.444 0.000 1.003 178 A HN 1.143 nan 8.150 nan 0.000 0.497 179 T N 0.757 115.404 114.554 0.156 0.000 2.855 179 T HA 0.255 4.605 4.350 0.001 0.000 0.314 179 T C -1.790 172.918 174.700 0.013 0.000 1.077 179 T CA -0.703 61.439 62.100 0.069 0.000 1.095 179 T CB 0.282 69.195 68.868 0.076 0.000 0.987 179 T HN 0.385 nan 8.240 nan 0.000 0.546 180 P HA -0.081 nan 4.420 nan 0.000 0.219 180 P C 1.488 178.762 177.300 -0.044 0.000 1.146 180 P CA 0.939 63.999 63.100 -0.066 0.000 0.808 180 P CB 0.036 31.706 31.700 -0.050 0.000 0.779 181 Q N -0.656 119.140 119.800 -0.007 0.000 2.083 181 Q HA -0.128 4.213 4.340 0.001 0.000 0.198 181 Q C 2.283 178.298 176.000 0.025 0.000 0.969 181 Q CA 1.498 57.302 55.803 0.002 0.000 0.838 181 Q CB -0.809 27.933 28.738 0.008 0.000 0.900 181 Q HN 0.378 nan 8.270 nan 0.000 0.436 182 Q N -0.335 119.510 119.800 0.075 0.000 2.079 182 Q HA -0.053 4.288 4.340 0.001 0.000 0.200 182 Q C 2.066 178.174 176.000 0.179 0.000 0.974 182 Q CA 1.264 57.151 55.803 0.140 0.000 0.840 182 Q CB -0.225 28.674 28.738 0.268 0.000 0.898 182 Q HN 0.424 nan 8.270 nan 0.000 0.430 183 A N 0.798 123.711 122.820 0.155 0.000 1.877 183 A HA -0.282 4.038 4.320 0.001 0.000 0.216 183 A C 2.064 179.651 177.584 0.005 0.000 1.186 183 A CA 1.760 53.883 52.037 0.142 0.000 0.620 183 A CB -0.645 18.268 19.000 -0.146 0.000 0.822 183 A HN 0.284 nan 8.150 nan 0.000 0.443 184 Q N 0.213 119.967 119.800 -0.076 0.000 2.096 184 Q HA -0.222 4.119 4.340 0.001 0.000 0.204 184 Q C 1.918 177.911 176.000 -0.011 0.000 0.982 184 Q CA 2.462 58.218 55.803 -0.079 0.000 0.850 184 Q CB -0.468 28.225 28.738 -0.075 0.000 0.901 184 Q HN 0.758 nan 8.270 nan 0.000 0.422 185 E N -0.979 119.218 120.200 -0.006 0.000 2.058 185 E HA -0.231 4.120 4.350 0.001 0.000 0.194 185 E C 1.741 178.319 176.600 -0.037 0.000 0.997 185 E CA 1.246 57.638 56.400 -0.013 0.000 0.801 185 E CB -0.296 29.396 29.700 -0.013 0.000 0.746 185 E HN 0.469 nan 8.360 nan 0.000 0.450 186 A N 0.700 123.471 122.820 -0.081 0.000 1.873 186 A HA -0.192 4.128 4.320 0.001 0.000 0.215 186 A C 1.963 179.431 177.584 -0.193 0.000 1.186 186 A CA 1.594 53.459 52.037 -0.285 0.000 0.616 186 A CB -0.957 17.545 19.000 -0.830 0.000 0.823 186 A HN 0.426 nan 8.150 nan 0.000 0.442 187 H N -0.664 118.282 119.070 -0.207 0.000 2.387 187 H HA -0.099 4.458 4.556 0.001 0.000 0.299 187 H C 2.543 177.843 175.328 -0.048 0.000 1.099 187 H CA 1.052 57.050 56.048 -0.082 0.000 1.315 187 H CB -0.042 29.709 29.762 -0.018 0.000 1.380 187 H HN 0.567 nan 8.280 nan 0.000 0.513 188 A N 1.258 124.125 122.820 0.079 0.000 1.902 188 A HA -0.140 4.180 4.320 0.001 0.000 0.217 188 A C 2.504 180.106 177.584 0.029 0.000 1.181 188 A CA 0.995 53.055 52.037 0.038 0.000 0.623 188 A CB -0.868 18.140 19.000 0.015 0.000 0.818 188 A HN 0.327 nan 8.150 nan 0.000 0.443 189 L N -0.414 120.815 121.223 0.009 0.000 2.013 189 L HA -0.222 4.119 4.340 0.001 0.000 0.212 189 L C 2.424 179.327 176.870 0.055 0.000 1.073 189 L CA 1.851 56.701 54.840 0.018 0.000 0.753 189 L CB -0.261 41.781 42.059 -0.028 0.000 0.890 189 L HN 0.467 nan 8.230 nan 0.000 0.432 190 I N -1.043 119.540 120.570 0.021 0.000 2.202 190 I HA -0.304 3.866 4.170 0.001 0.000 0.242 190 I C 2.721 178.912 176.117 0.124 0.000 1.091 190 I CA 1.261 62.593 61.300 0.053 0.000 1.368 190 I CB -0.353 37.641 38.000 -0.009 0.000 1.058 190 I HN 0.198 nan 8.210 nan 0.000 0.410 191 R N 0.600 121.148 120.500 0.081 0.000 2.081 191 R HA -0.154 4.187 4.340 0.001 0.000 0.235 191 R C 2.468 178.805 176.300 0.062 0.000 1.131 191 R CA 1.796 57.938 56.100 0.069 0.000 0.960 191 R CB -0.089 30.239 30.300 0.047 0.000 0.856 191 R HN 0.249 nan 8.270 nan 0.000 0.436 192 S N -0.235 115.505 115.700 0.067 0.000 2.370 192 S HA -0.202 4.269 4.470 0.001 0.000 0.226 192 S C 1.216 175.851 174.600 0.058 0.000 1.033 192 S CA 1.392 59.618 58.200 0.043 0.000 1.011 192 S CB -0.416 62.811 63.200 0.046 0.000 0.852 192 S HN 0.550 nan 8.310 nan 0.000 0.457 193 W N 2.181 123.451 121.300 -0.050 0.000 2.355 193 W HA -0.177 4.484 4.660 0.001 0.000 0.309 193 W C 2.005 178.463 176.519 -0.101 0.000 1.206 193 W CA 1.218 58.530 57.345 -0.054 0.000 1.284 193 W CB -0.496 28.948 29.460 -0.027 0.000 1.145 193 W HN -0.006 nan 8.180 nan 0.000 0.502 194 V N 0.024 120.077 119.914 0.232 0.000 2.295 194 V HA -0.348 3.772 4.120 0.001 0.000 0.246 194 V C 2.457 178.390 176.094 -0.269 0.000 1.049 194 V CA 2.182 64.446 62.300 -0.060 0.000 1.024 194 V CB -1.477 30.302 31.823 -0.075 0.000 0.648 194 V HN 0.337 nan 8.190 nan 0.000 0.447 195 S N -0.646 114.955 115.700 -0.165 0.000 2.359 195 S HA -0.251 4.220 4.470 0.001 0.000 0.224 195 S C 2.321 176.791 174.600 -0.216 0.000 1.035 195 S CA 2.325 60.426 58.200 -0.164 0.000 1.018 195 S CB -0.370 62.772 63.200 -0.097 0.000 0.876 195 S HN 0.618 nan 8.310 nan 0.000 0.448 196 S N -0.006 115.542 115.700 -0.253 0.000 2.377 196 S HA 0.058 4.528 4.470 0.001 0.000 0.223 196 S C 1.851 176.218 174.600 -0.389 0.000 1.030 196 S CA 0.723 58.756 58.200 -0.279 0.000 0.970 196 S CB -0.233 62.819 63.200 -0.248 0.000 0.830 196 S HN 0.418 nan 8.310 nan 0.000 0.473 197 K N 0.421 120.442 120.400 -0.633 0.000 2.284 197 K HA 0.233 4.553 4.320 0.001 0.000 0.198 197 K C 1.650 177.938 176.600 -0.520 0.000 1.048 197 K CA 0.438 56.288 56.287 -0.728 0.000 0.987 197 K CB -0.028 31.597 32.500 -1.459 0.000 0.800 197 K HN 0.409 nan 8.250 nan 0.000 0.486 198 I N -0.829 119.434 120.570 -0.511 0.000 3.132 198 I HA 0.194 4.364 4.170 0.001 0.000 0.255 198 I C 0.968 176.898 176.117 -0.312 0.000 1.118 198 I CA 0.556 61.597 61.300 -0.431 0.000 1.463 198 I CB -0.423 37.134 38.000 -0.738 0.000 1.356 198 I HN 0.056 nan 8.210 nan 0.000 0.463 199 G N -0.257 108.365 108.800 -0.296 0.000 2.386 199 G HA2 0.392 4.352 3.960 0.001 0.000 0.302 199 G HA3 0.392 4.352 3.960 0.001 0.000 0.302 199 G C 0.230 175.031 174.900 -0.164 0.000 1.629 199 G CA -0.095 44.888 45.100 -0.195 0.000 0.917 199 G HN 0.198 nan 8.290 nan 0.000 0.676 200 A N 0.640 123.390 122.820 -0.117 0.000 1.972 200 A HA 0.026 4.346 4.320 0.001 0.000 0.219 200 A C 2.117 179.661 177.584 -0.068 0.000 1.169 200 A CA 2.618 54.602 52.037 -0.087 0.000 0.635 200 A CB -0.478 18.482 19.000 -0.067 0.000 0.810 200 A HN 0.947 nan 8.150 nan 0.000 0.446 201 D N 0.206 120.569 120.400 -0.063 0.000 2.084 201 D HA -0.128 4.512 4.640 0.001 0.000 0.196 201 D C 1.804 178.083 176.300 -0.035 0.000 0.985 201 D CA 1.609 55.587 54.000 -0.038 0.000 0.826 201 D CB -1.248 39.536 40.800 -0.027 0.000 0.978 201 D HN 0.211 nan 8.370 nan 0.000 0.456 202 V N 1.573 121.446 119.914 -0.069 0.000 2.287 202 V HA -0.252 3.869 4.120 0.001 0.000 0.248 202 V C 2.875 178.929 176.094 -0.068 0.000 1.053 202 V CA 2.186 64.440 62.300 -0.077 0.000 1.027 202 V CB -1.105 30.587 31.823 -0.218 0.000 0.646 202 V HN 0.415 nan 8.190 nan 0.000 0.447 203 A N 0.394 123.151 122.820 -0.104 0.000 1.908 203 A HA -0.124 4.197 4.320 0.001 0.000 0.218 203 A C 2.423 180.001 177.584 -0.010 0.000 1.181 203 A CA 2.030 54.029 52.037 -0.063 0.000 0.627 203 A CB -1.246 17.709 19.000 -0.075 0.000 0.818 203 A HN 0.553 nan 8.150 nan 0.000 0.445 204 G N -0.760 108.033 108.800 -0.012 0.000 2.422 204 G HA2 -0.167 3.793 3.960 0.001 0.000 0.218 204 G HA3 -0.167 3.793 3.960 0.001 0.000 0.218 204 G C 1.358 176.275 174.900 0.029 0.000 1.146 204 G CA 0.986 46.090 45.100 0.006 0.000 0.769 204 G HN 0.475 nan 8.290 nan 0.000 0.547 205 E N -0.407 119.816 120.200 0.039 0.000 2.299 205 E HA 0.079 4.429 4.350 0.001 0.000 0.193 205 E C 0.889 177.545 176.600 0.093 0.000 0.998 205 E CA -0.394 56.044 56.400 0.064 0.000 0.851 205 E CB -0.165 29.575 29.700 0.067 0.000 0.795 205 E HN 0.346 nan 8.360 nan 0.000 0.492 206 L N 2.223 123.505 121.223 0.099 0.000 2.513 206 L HA 0.036 4.376 4.340 0.001 0.000 0.272 206 L C -0.174 176.772 176.870 0.128 0.000 1.187 206 L CA 0.181 55.107 54.840 0.143 0.000 0.895 206 L CB 0.359 42.513 42.059 0.157 0.000 1.147 206 L HN -0.279 nan 8.230 nan 0.000 0.483 207 R N 5.688 126.274 120.500 0.144 0.000 2.265 207 R HA 0.543 4.883 4.340 0.001 0.000 0.314 207 R C -0.851 175.528 176.300 0.131 0.000 1.053 207 R CA 0.065 56.248 56.100 0.137 0.000 0.931 207 R CB 0.546 30.938 30.300 0.153 0.000 1.024 207 R HN 0.621 nan 8.270 nan 0.000 0.457 208 I N 5.282 125.925 120.570 0.122 0.000 2.411 208 I HA 0.277 4.447 4.170 0.001 0.000 0.284 208 I C -0.511 175.694 176.117 0.146 0.000 1.012 208 I CA -0.533 60.813 61.300 0.078 0.000 1.119 208 I CB 0.955 38.963 38.000 0.013 0.000 1.261 208 I HN 0.280 nan 8.210 nan 0.000 0.448 209 L N 5.375 126.669 121.223 0.119 0.000 2.343 209 L HA 0.378 4.718 4.340 0.001 0.000 0.275 209 L C -0.531 176.522 176.870 0.306 0.000 1.056 209 L CA -0.923 54.021 54.840 0.173 0.000 0.804 209 L CB 0.959 43.087 42.059 0.115 0.000 1.203 209 L HN 0.454 nan 8.230 nan 0.000 0.440 210 Y N 1.010 121.464 120.300 0.256 0.000 2.436 210 Y HA 0.345 4.895 4.550 0.001 0.000 0.343 210 Y C 0.881 176.944 175.900 0.272 0.000 1.008 210 Y CA -0.593 57.732 58.100 0.375 0.000 1.241 210 Y CB 1.260 39.907 38.460 0.313 0.000 1.153 210 Y HN 0.606 nan 8.280 nan 0.000 0.521 211 G N 4.379 112.941 108.800 -0.396 0.000 3.702 211 G HA2 0.339 4.300 3.960 0.001 0.000 0.288 211 G HA3 0.339 4.300 3.960 0.001 0.000 0.288 211 G C 0.248 174.830 174.900 -0.530 0.000 1.193 211 G CA 0.050 44.948 45.100 -0.337 0.000 0.952 211 G HN 0.951 nan 8.290 nan 0.000 0.544 212 G N -0.279 107.960 108.800 -0.934 0.000 2.434 212 G HA2 0.473 4.434 3.960 0.001 0.000 0.330 212 G HA3 0.473 4.434 3.960 0.001 0.000 0.330 212 G C -0.221 174.602 174.900 -0.127 0.000 1.155 212 G CA -0.247 44.509 45.100 -0.573 0.000 0.917 212 G HN 0.141 nan 8.290 nan 0.000 0.493 213 S N -1.223 114.447 115.700 -0.050 0.000 2.580 213 S HA 0.560 5.031 4.470 0.001 0.000 0.274 213 S C 0.247 174.905 174.600 0.097 0.000 1.329 213 S CA -0.287 57.929 58.200 0.026 0.000 1.036 213 S CB 0.990 64.182 63.200 -0.014 0.000 0.919 213 S HN 1.102 nan 8.310 nan 0.000 0.515 214 V N 1.151 121.101 119.914 0.060 0.000 3.178 214 V HA 0.683 4.804 4.120 0.001 0.000 0.302 214 V C -0.792 175.277 176.094 -0.042 0.000 1.262 214 V CA -1.454 60.858 62.300 0.020 0.000 1.030 214 V CB 1.828 33.635 31.823 -0.026 0.000 1.074 214 V HN 0.854 nan 8.190 nan 0.000 0.438 215 N N 1.133 119.802 118.700 -0.053 0.000 2.530 215 N HA 0.609 5.350 4.740 0.001 0.000 0.283 215 N C 1.134 176.580 175.510 -0.107 0.000 1.238 215 N CA -0.073 52.942 53.050 -0.058 0.000 0.971 215 N CB 0.858 39.327 38.487 -0.030 0.000 1.195 215 N HN 0.868 nan 8.380 nan 0.000 0.583 216 G N -0.634 108.114 108.800 -0.086 0.000 2.422 216 G HA2 -0.296 3.665 3.960 0.001 0.000 0.218 216 G HA3 -0.296 3.665 3.960 0.001 0.000 0.218 216 G C 1.224 176.072 174.900 -0.088 0.000 1.146 216 G CA 0.759 45.796 45.100 -0.104 0.000 0.769 216 G HN 0.659 nan 8.290 nan 0.000 0.547 217 K N 1.330 121.696 120.400 -0.056 0.000 1.985 217 K HA -0.171 4.150 4.320 0.001 0.000 0.210 217 K C 2.457 179.035 176.600 -0.036 0.000 1.047 217 K CA 1.775 58.040 56.287 -0.037 0.000 0.932 217 K CB -0.244 32.243 32.500 -0.022 0.000 0.716 217 K HN 0.438 nan 8.250 nan 0.000 0.439 218 N N 0.487 119.161 118.700 -0.043 0.000 2.396 218 N HA -0.077 4.664 4.740 0.001 0.000 0.180 218 N C 1.485 176.966 175.510 -0.049 0.000 1.028 218 N CA 1.169 54.199 53.050 -0.035 0.000 0.893 218 N CB -0.358 38.115 38.487 -0.023 0.000 0.967 218 N HN 0.221 nan 8.380 nan 0.000 0.440 219 A N 1.210 123.945 122.820 -0.142 0.000 1.902 219 A HA -0.128 4.192 4.320 0.001 0.000 0.217 219 A C 2.304 179.915 177.584 0.045 0.000 1.181 219 A CA 1.367 53.239 52.037 -0.276 0.000 0.623 219 A CB -0.770 17.776 19.000 -0.758 0.000 0.818 219 A HN 0.337 nan 8.150 nan 0.000 0.443 220 R N -0.857 119.650 120.500 0.013 0.000 2.096 220 R HA -0.146 4.195 4.340 0.001 0.000 0.240 220 R C 2.142 178.519 176.300 0.128 0.000 1.139 220 R CA 2.171 58.322 56.100 0.085 0.000 0.952 220 R CB -0.579 29.735 30.300 0.023 0.000 0.854 220 R HN 0.511 nan 8.270 nan 0.000 0.436 221 T N 1.255 115.851 114.554 0.071 0.000 2.777 221 T HA -0.069 4.281 4.350 0.001 0.000 0.266 221 T C 1.792 176.526 174.700 0.057 0.000 1.040 221 T CA 1.099 63.228 62.100 0.049 0.000 1.141 221 T CB -0.075 68.802 68.868 0.014 0.000 0.868 221 T HN 0.168 nan 8.240 nan 0.000 0.444 222 L N -0.381 120.898 121.223 0.093 0.000 2.046 222 L HA -0.094 4.247 4.340 0.001 0.000 0.208 222 L C 2.331 179.266 176.870 0.108 0.000 1.077 222 L CA 1.408 56.291 54.840 0.071 0.000 0.747 222 L CB -0.495 41.637 42.059 0.122 0.000 0.896 222 L HN 0.256 nan 8.230 nan 0.000 0.432 223 Y N 0.866 121.270 120.300 0.172 0.000 2.403 223 Y HA -0.257 4.293 4.550 0.001 0.000 0.291 223 Y C 2.535 178.441 175.900 0.010 0.000 1.143 223 Y CA 1.330 59.482 58.100 0.086 0.000 1.257 223 Y CB -0.189 38.382 38.460 0.184 0.000 0.984 223 Y HN 0.255 nan 8.280 nan 0.000 0.550 224 Q N -0.241 119.568 119.800 0.014 0.000 2.364 224 Q HA -0.147 4.193 4.340 0.001 0.000 0.209 224 Q C 0.396 176.318 176.000 -0.130 0.000 0.977 224 Q CA 0.464 56.234 55.803 -0.054 0.000 0.885 224 Q CB -0.048 28.687 28.738 -0.004 0.000 0.941 224 Q HN 0.358 nan 8.270 nan 0.000 0.464 225 Q N 0.518 120.223 119.800 -0.158 0.000 2.352 225 Q HA -0.016 4.324 4.340 0.001 0.000 0.260 225 Q C 0.801 176.679 176.000 -0.203 0.000 0.976 225 Q CA 0.336 56.041 55.803 -0.164 0.000 0.881 225 Q CB 0.724 29.356 28.738 -0.176 0.000 1.235 225 Q HN 0.286 nan 8.270 nan 0.000 0.419 226 R N 2.295 122.711 120.500 -0.140 0.000 2.120 226 R HA -0.131 4.209 4.340 0.001 0.000 0.234 226 R C -0.143 176.089 176.300 -0.114 0.000 1.123 226 R CA 1.560 57.588 56.100 -0.120 0.000 0.975 226 R CB 0.396 30.653 30.300 -0.073 0.000 0.866 226 R HN 0.532 nan 8.270 nan 0.000 0.446 227 D N 0.546 120.890 120.400 -0.093 0.000 2.402 227 D HA 0.105 4.745 4.640 0.001 0.000 0.216 227 D C -0.618 175.701 176.300 0.031 0.000 1.128 227 D CA 0.014 54.007 54.000 -0.012 0.000 0.833 227 D CB 1.111 41.944 40.800 0.056 0.000 0.971 227 D HN -0.007 nan 8.370 nan 0.000 0.503 228 V N 1.520 121.336 119.914 -0.163 0.000 2.407 228 V HA 0.179 4.299 4.120 0.001 0.000 0.278 228 V C 0.505 176.478 176.094 -0.202 0.000 1.037 228 V CA -0.351 61.829 62.300 -0.200 0.000 0.900 228 V CB 1.343 32.933 31.823 -0.389 0.000 0.983 228 V HN 0.018 nan 8.190 nan 0.000 0.459 229 N N 3.209 121.908 118.700 -0.002 0.000 2.238 229 N HA 0.534 5.274 4.740 0.001 0.000 0.235 229 N C 0.359 175.981 175.510 0.187 0.000 1.209 229 N CA 0.345 53.461 53.050 0.111 0.000 0.879 229 N CB 1.263 39.819 38.487 0.116 0.000 1.136 229 N HN 0.926 nan 8.380 nan 0.000 0.517 230 G N 0.075 108.856 108.800 -0.031 0.000 2.320 230 G HA2 0.162 4.122 3.960 0.001 0.000 0.274 230 G HA3 0.162 4.122 3.960 0.001 0.000 0.274 230 G C -2.018 172.465 174.900 -0.694 0.000 1.324 230 G CA -0.993 43.957 45.100 -0.250 0.000 0.957 230 G HN 0.013 nan 8.290 nan 0.000 0.481 231 F N -0.883 119.199 119.950 0.219 0.000 2.601 231 F HA 0.762 5.289 4.527 0.001 0.000 0.309 231 F C -0.427 175.463 175.800 0.150 0.000 1.089 231 F CA -0.800 57.330 58.000 0.216 0.000 0.940 231 F CB 2.348 41.475 39.000 0.212 0.000 1.273 231 F HN 0.501 nan 8.300 nan 0.000 0.450 232 L N 4.463 125.855 121.223 0.281 0.000 2.372 232 L HA 0.848 5.189 4.340 0.001 0.000 0.273 232 L C -0.946 175.981 176.870 0.094 0.000 0.989 232 L CA -0.563 54.360 54.840 0.139 0.000 0.841 232 L CB 1.042 43.143 42.059 0.070 0.000 1.225 232 L HN 0.503 nan 8.230 nan 0.000 0.414 233 V N 1.723 121.672 119.914 0.058 0.000 3.119 233 V HA 1.022 5.143 4.120 0.001 0.000 0.311 233 V C 0.429 176.474 176.094 -0.080 0.000 1.259 233 V CA -0.207 62.103 62.300 0.017 0.000 1.067 233 V CB 0.993 32.868 31.823 0.087 0.000 1.123 233 V HN 0.725 nan 8.190 nan 0.000 0.463 239 K N 2.729 123.226 120.400 0.163 0.000 2.617 239 K HA 0.652 4.972 4.320 0.001 0.000 0.293 239 K C -2.808 173.946 176.600 0.256 0.000 1.034 239 K CA -1.507 54.868 56.287 0.148 0.000 0.884 239 K CB 1.091 33.628 32.500 0.061 0.000 1.541 239 K HN 0.029 nan 8.250 nan 0.000 0.409 240 P HA -0.175 nan 4.420 nan 0.000 0.216 240 P C 0.262 177.692 177.300 0.217 0.000 1.150 240 P CA 1.484 64.685 63.100 0.170 0.000 0.843 240 P CB 0.109 31.853 31.700 0.074 0.000 0.787 241 E N -2.090 118.210 120.200 0.167 0.000 2.472 241 E HA -0.121 4.229 4.350 0.001 0.000 0.200 241 E C 1.391 178.097 176.600 0.176 0.000 1.046 241 E CA 0.266 56.743 56.400 0.128 0.000 0.871 241 E CB -1.081 28.662 29.700 0.073 0.000 0.806 241 E HN 0.238 nan 8.360 nan 0.000 0.533 242 F N 0.368 120.379 119.950 0.102 0.000 2.250 242 F HA -0.205 4.323 4.527 0.001 0.000 0.301 242 F C 1.713 177.526 175.800 0.021 0.000 1.077 242 F CA 0.775 58.805 58.000 0.050 0.000 1.348 242 F CB -0.204 38.837 39.000 0.069 0.000 1.040 242 F HN -0.108 nan 8.300 nan 0.000 0.509 243 V N 0.466 120.399 119.914 0.032 0.000 2.332 243 V HA -0.315 3.805 4.120 0.001 0.000 0.248 243 V C 2.136 178.159 176.094 -0.119 0.000 1.055 243 V CA 2.255 64.514 62.300 -0.068 0.000 1.038 243 V CB -0.693 31.192 31.823 0.104 0.000 0.651 243 V HN 0.255 nan 8.190 nan 0.000 0.450 244 D N -0.035 120.329 120.400 -0.060 0.000 2.144 244 D HA -0.124 4.516 4.640 0.001 0.000 0.199 244 D C 2.082 178.299 176.300 -0.139 0.000 0.984 244 D CA 1.069 55.023 54.000 -0.076 0.000 0.834 244 D CB -0.125 40.649 40.800 -0.044 0.000 0.955 244 D HN 0.305 nan 8.370 nan 0.000 0.465 245 I N 0.976 121.441 120.570 -0.176 0.000 2.252 245 I HA -0.157 4.013 4.170 0.001 0.000 0.245 245 I C 2.545 178.525 176.117 -0.228 0.000 1.102 245 I CA 0.569 61.733 61.300 -0.226 0.000 1.385 245 I CB -0.901 37.046 38.000 -0.089 0.000 1.064 245 I HN 0.002 nan 8.210 nan 0.000 0.414 246 I N 0.705 121.037 120.570 -0.397 0.000 2.163 246 I HA -0.334 3.837 4.170 0.001 0.000 0.243 246 I C 2.608 178.661 176.117 -0.107 0.000 1.085 246 I CA 1.500 62.595 61.300 -0.341 0.000 1.347 246 I CB -0.448 37.247 38.000 -0.510 0.000 1.044 246 I HN 0.186 nan 8.210 nan 0.000 0.408 247 K N 1.067 121.407 120.400 -0.100 0.000 2.147 247 K HA -0.159 4.162 4.320 0.001 0.000 0.205 247 K C 2.097 178.611 176.600 -0.142 0.000 1.049 247 K CA 1.277 57.529 56.287 -0.058 0.000 0.936 247 K CB -0.084 32.383 32.500 -0.055 0.000 0.722 247 K HN 0.338 nan 8.250 nan 0.000 0.446 248 A N 0.638 123.377 122.820 -0.136 0.000 2.125 248 A HA -0.101 4.219 4.320 0.001 0.000 0.219 248 A C 1.795 179.234 177.584 -0.241 0.000 1.156 248 A CA 1.835 53.801 52.037 -0.118 0.000 0.671 248 A CB -0.609 18.325 19.000 -0.109 0.000 0.794 248 A HN 0.531 nan 8.150 nan 0.000 0.459 249 T N -1.280 113.037 114.554 -0.394 0.000 3.188 249 T HA 0.172 4.522 4.350 0.001 0.000 0.250 249 T C 0.823 175.012 174.700 -0.852 0.000 1.077 249 T CA 0.108 61.619 62.100 -0.982 0.000 0.967 249 T CB -0.478 68.089 68.868 -0.501 0.000 1.006 249 T HN 0.737 nan 8.240 nan 0.000 0.552 250 Q N 0.000 119.314 119.800 -0.810 0.000 2.315 250 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 250 Q CA 0.000 55.228 55.803 -0.958 0.000 1.022 250 Q CB 0.000 28.298 28.738 -0.733 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481