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 1exr_1_A DATA FIRST_RESID 2 DATA SEQUENCE EQLTEEQIAE FKEAFALFDK DGDGTITTKE LGTVMRSLGQ NPTEAELQDM DATA SEQUENCE INEVDADGNG TIDFPEFLSL MARKMKEQDS EEELIEAFKV FDRDGNGLIS DATA SEQUENCE AAELRHVMTN LGEKLTDDEV DEMIREADID GDGHINYEEF VRMMVS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.609 176.600 0.015 0.000 1.382 2 E CA 0.000 56.409 56.400 0.015 0.000 0.976 2 E CB 0.000 29.708 29.700 0.014 0.000 0.812 3 Q N 1.835 121.649 119.800 0.023 0.000 1.640 3 Q HA 0.409 4.748 4.340 -0.002 0.000 0.145 3 Q C -1.232 174.798 176.000 0.050 0.000 0.551 3 Q CA 0.669 56.487 55.803 0.026 0.000 0.876 3 Q CB 0.346 29.093 28.738 0.016 0.000 0.958 3 Q HN 0.494 nan 8.270 nan 0.000 0.214 4 L N 1.554 122.816 121.223 0.066 0.000 2.422 4 L HA 0.669 5.008 4.340 -0.002 0.000 0.264 4 L C -0.287 176.631 176.870 0.081 0.000 0.984 4 L CA -0.765 54.136 54.840 0.101 0.000 0.819 4 L CB 2.176 44.333 42.059 0.164 0.000 1.330 4 L HN 0.367 nan 8.230 nan 0.000 0.410 5 T N -2.992 111.603 114.554 0.070 0.000 2.828 5 T HA 0.135 4.484 4.350 -0.002 0.000 0.290 5 T C 0.853 175.587 174.700 0.055 0.000 1.019 5 T CA -0.376 61.752 62.100 0.047 0.000 1.031 5 T CB 1.560 70.443 68.868 0.025 0.000 1.001 5 T HN 0.762 nan 8.240 nan 0.000 0.531 6 E N -0.040 120.185 120.200 0.042 0.000 2.118 6 E HA -0.193 4.156 4.350 -0.002 0.000 0.195 6 E C 1.961 178.578 176.600 0.030 0.000 0.992 6 E CA 1.342 57.768 56.400 0.044 0.000 0.804 6 E CB -0.080 29.638 29.700 0.030 0.000 0.741 6 E HN 0.816 nan 8.360 nan 0.000 0.458 7 E N 0.535 120.738 120.200 0.006 0.000 2.072 7 E HA -0.204 4.145 4.350 -0.002 0.000 0.191 7 E C 1.934 178.490 176.600 -0.073 0.000 0.985 7 E CA 1.561 57.946 56.400 -0.024 0.000 0.801 7 E CB -0.073 29.610 29.700 -0.029 0.000 0.750 7 E HN 0.338 nan 8.360 nan 0.000 0.452 8 Q N -0.098 119.650 119.800 -0.086 0.000 2.096 8 Q HA -0.145 4.193 4.340 -0.002 0.000 0.204 8 Q C 2.381 178.284 176.000 -0.161 0.000 0.982 8 Q CA 1.727 57.382 55.803 -0.247 0.000 0.850 8 Q CB -0.235 28.461 28.738 -0.071 0.000 0.901 8 Q HN 0.384 nan 8.270 nan 0.000 0.422 9 I N 0.646 121.293 120.570 0.129 0.000 2.151 9 I HA -0.342 3.827 4.170 -0.002 0.000 0.243 9 I C 2.441 178.710 176.117 0.253 0.000 1.080 9 I CA 1.192 62.680 61.300 0.312 0.000 1.339 9 I CB -0.440 37.704 38.000 0.240 0.000 1.039 9 I HN 0.200 nan 8.210 nan 0.000 0.409 10 A N 0.298 123.176 122.820 0.096 0.000 1.902 10 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 10 A C 2.194 179.814 177.584 0.060 0.000 1.181 10 A CA 1.769 53.838 52.037 0.053 0.000 0.623 10 A CB -0.607 18.401 19.000 0.014 0.000 0.818 10 A HN 0.491 nan 8.150 nan 0.000 0.443 11 E N -1.303 118.885 120.200 -0.021 0.000 2.208 11 E HA -0.111 4.237 4.350 -0.002 0.000 0.193 11 E C 1.507 178.203 176.600 0.159 0.000 0.988 11 E CA 0.816 57.201 56.400 -0.024 0.000 0.828 11 E CB -0.218 29.370 29.700 -0.186 0.000 0.763 11 E HN 0.662 nan 8.360 nan 0.000 0.478 12 F N 1.353 121.482 119.950 0.298 0.000 2.293 12 F HA -0.008 4.518 4.527 -0.001 0.000 0.297 12 F C 2.336 178.538 175.800 0.670 0.000 1.089 12 F CA 0.753 59.057 58.000 0.506 0.000 1.377 12 F CB -0.300 38.969 39.000 0.449 0.000 1.051 12 F HN -0.135 nan 8.300 nan 0.000 0.511 13 K N 0.700 121.422 120.400 0.536 0.000 2.031 13 K HA -0.141 4.177 4.320 -0.002 0.000 0.205 13 K C 1.876 178.577 176.600 0.167 0.000 1.049 13 K CA 1.470 57.806 56.287 0.082 0.000 0.939 13 K CB -0.109 32.236 32.500 -0.258 0.000 0.717 13 K HN 0.173 nan 8.250 nan 0.000 0.438 14 E N -0.033 120.263 120.200 0.161 0.000 2.085 14 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 14 E C 1.947 178.651 176.600 0.174 0.000 0.994 14 E CA 1.214 57.689 56.400 0.125 0.000 0.801 14 E CB -0.175 29.579 29.700 0.090 0.000 0.743 14 E HN 0.457 nan 8.360 nan 0.000 0.453 15 A N 0.918 123.919 122.820 0.302 0.000 1.877 15 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 15 A C 1.995 179.746 177.584 0.278 0.000 1.186 15 A CA 1.125 53.387 52.037 0.374 0.000 0.620 15 A CB -0.784 18.598 19.000 0.636 0.000 0.822 15 A HN 0.335 nan 8.150 nan 0.000 0.443 16 F N 1.076 120.978 119.950 -0.081 0.000 2.126 16 F HA -0.149 4.377 4.527 -0.002 0.000 0.299 16 F C 2.516 178.273 175.800 -0.071 0.000 1.096 16 F CA 1.322 59.088 58.000 -0.390 0.000 1.255 16 F CB -0.334 38.464 39.000 -0.336 0.000 0.997 16 F HN 0.250 nan 8.300 nan 0.000 0.479 17 A N 0.151 123.030 122.820 0.099 0.000 1.978 17 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 17 A C 2.087 179.627 177.584 -0.073 0.000 1.170 17 A CA 1.655 53.697 52.037 0.009 0.000 0.636 17 A CB -1.235 17.791 19.000 0.042 0.000 0.810 17 A HN 0.523 nan 8.150 nan 0.000 0.448 18 L N -1.594 119.584 121.223 -0.074 0.000 2.127 18 L HA -0.090 4.248 4.340 -0.002 0.000 0.211 18 L C 1.998 178.670 176.870 -0.331 0.000 1.089 18 L CA 1.936 56.655 54.840 -0.202 0.000 0.757 18 L CB -0.556 41.345 42.059 -0.263 0.000 0.899 18 L HN 0.365 nan 8.230 nan 0.000 0.434 19 F N -0.824 118.982 119.950 -0.239 0.000 2.270 19 F HA 0.045 4.572 4.527 -0.002 0.000 0.295 19 F C 1.247 176.860 175.800 -0.311 0.000 1.087 19 F CA 0.617 58.454 58.000 -0.272 0.000 1.365 19 F CB -0.382 38.403 39.000 -0.359 0.000 1.056 19 F HN 0.043 nan 8.300 nan 0.000 0.506 20 D N 0.948 121.194 120.400 -0.257 0.000 2.608 20 D HA 0.019 4.657 4.640 -0.002 0.000 0.224 20 D C 1.228 177.462 176.300 -0.109 0.000 1.123 20 D CA 0.152 54.008 54.000 -0.241 0.000 1.030 20 D CB 0.074 40.662 40.800 -0.353 0.000 1.093 20 D HN -0.123 nan 8.370 nan 0.000 0.497 21 K N 1.185 121.536 120.400 -0.082 0.000 2.113 21 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 21 K C 1.098 177.676 176.600 -0.037 0.000 1.047 21 K CA 1.247 57.498 56.287 -0.059 0.000 0.928 21 K CB -0.150 32.319 32.500 -0.052 0.000 0.716 21 K HN 0.529 nan 8.250 nan 0.000 0.446 22 D N -1.245 119.139 120.400 -0.027 0.000 2.340 22 D HA 0.075 4.714 4.640 -0.002 0.000 0.217 22 D C 0.900 177.200 176.300 -0.000 0.000 1.081 22 D CA 0.532 54.525 54.000 -0.012 0.000 0.842 22 D CB -0.114 40.682 40.800 -0.006 0.000 0.934 22 D HN 0.193 nan 8.370 nan 0.000 0.511 23 G N 2.185 110.987 108.800 0.003 0.000 2.225 23 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.267 23 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.267 23 G C 0.519 175.446 174.900 0.044 0.000 1.024 23 G CA 0.578 45.693 45.100 0.026 0.000 0.784 23 G HN 0.577 nan 8.290 nan 0.000 0.507 24 D N -0.375 120.055 120.400 0.050 0.000 2.328 24 D HA 0.319 4.958 4.640 -0.002 0.000 0.221 24 D C 1.707 178.065 176.300 0.097 0.000 1.072 24 D CA 0.510 54.545 54.000 0.058 0.000 0.850 24 D CB -0.562 40.264 40.800 0.042 0.000 0.922 24 D HN 1.515 nan 8.370 nan 0.000 0.516 25 G N 0.370 109.271 108.800 0.168 0.000 2.143 25 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.249 25 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.249 25 G C 0.339 175.450 174.900 0.352 0.000 0.981 25 G CA 0.709 45.959 45.100 0.251 0.000 0.665 25 G HN 0.910 nan 8.290 nan 0.000 0.528 26 T N -1.966 112.753 114.554 0.276 0.000 2.900 26 T HA 0.735 5.084 4.350 -0.002 0.000 0.303 26 T C -0.503 174.227 174.700 0.050 0.000 1.142 26 T CA -0.888 61.350 62.100 0.230 0.000 1.007 26 T CB 2.426 71.370 68.868 0.126 0.000 1.156 26 T HN 0.635 nan 8.240 nan 0.000 0.490 27 I N 3.177 123.747 120.570 -0.000 0.000 2.355 27 I HA 0.394 4.563 4.170 -0.002 0.000 0.288 27 I C 0.985 177.093 176.117 -0.015 0.000 0.999 27 I CA -0.754 60.488 61.300 -0.096 0.000 1.163 27 I CB 1.898 39.775 38.000 -0.204 0.000 1.316 27 I HN 0.954 nan 8.210 nan 0.000 0.454 28 T N 0.012 114.562 114.554 -0.006 0.000 2.881 28 T HA 0.175 4.524 4.350 -0.002 0.000 0.278 28 T C 1.428 176.136 174.700 0.013 0.000 0.982 28 T CA -0.071 62.034 62.100 0.009 0.000 0.989 28 T CB 1.406 70.280 68.868 0.010 0.000 1.058 28 T HN 0.737 nan 8.240 nan 0.000 0.529 29 T N -1.258 113.305 114.554 0.015 0.000 2.720 29 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 29 T C 1.786 176.500 174.700 0.023 0.000 1.037 29 T CA 0.999 63.110 62.100 0.019 0.000 1.144 29 T CB -0.439 68.439 68.868 0.016 0.000 0.864 29 T HN 0.583 nan 8.240 nan 0.000 0.444 30 K N 1.334 121.744 120.400 0.016 0.000 2.026 30 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 30 K C 2.315 178.925 176.600 0.017 0.000 1.048 30 K CA 1.760 58.056 56.287 0.014 0.000 0.929 30 K CB -0.312 32.192 32.500 0.008 0.000 0.713 30 K HN 0.604 nan 8.250 nan 0.000 0.439 31 E N 0.490 120.701 120.200 0.018 0.000 2.072 31 E HA -0.185 4.164 4.350 -0.002 0.000 0.191 31 E C 1.961 178.604 176.600 0.072 0.000 0.985 31 E CA 0.810 57.224 56.400 0.023 0.000 0.801 31 E CB -0.125 29.578 29.700 0.005 0.000 0.750 31 E HN 0.098 nan 8.360 nan 0.000 0.452 32 L N 0.815 122.099 121.223 0.102 0.000 2.042 32 L HA -0.081 4.258 4.340 -0.002 0.000 0.210 32 L C 2.140 179.079 176.870 0.115 0.000 1.076 32 L CA 2.239 57.184 54.840 0.175 0.000 0.749 32 L CB -0.917 41.207 42.059 0.108 0.000 0.893 32 L HN 0.097 nan 8.230 nan 0.000 0.432 33 G N -1.885 106.952 108.800 0.062 0.000 2.418 33 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.217 33 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.217 33 G C 1.427 176.341 174.900 0.022 0.000 1.158 33 G CA 1.179 46.302 45.100 0.039 0.000 0.771 33 G HN 0.444 nan 8.290 nan 0.000 0.545 34 T N 0.947 115.508 114.554 0.011 0.000 2.684 34 T HA -0.146 4.202 4.350 -0.002 0.000 0.267 34 T C 2.533 177.213 174.700 -0.033 0.000 1.036 34 T CA 1.393 63.485 62.100 -0.014 0.000 1.148 34 T CB -0.336 68.517 68.868 -0.025 0.000 0.863 34 T HN 0.075 nan 8.240 nan 0.000 0.436 35 V N 1.579 121.467 119.914 -0.044 0.000 2.295 35 V HA -0.165 3.954 4.120 -0.002 0.000 0.246 35 V C 2.613 178.681 176.094 -0.042 0.000 1.049 35 V CA 1.351 63.586 62.300 -0.108 0.000 1.024 35 V CB -0.575 31.091 31.823 -0.261 0.000 0.648 35 V HN 0.414 nan 8.190 nan 0.000 0.447 36 M N -0.389 119.225 119.600 0.023 0.000 2.108 36 M HA -0.151 4.328 4.480 -0.002 0.000 0.261 36 M C 2.292 178.599 176.300 0.012 0.000 1.066 36 M CA 1.704 57.026 55.300 0.036 0.000 1.107 36 M CB -1.292 31.341 32.600 0.055 0.000 1.356 36 M HN 0.299 nan 8.290 nan 0.000 0.406 37 R N -0.031 120.470 120.500 0.003 0.000 2.092 37 R HA -0.091 4.248 4.340 -0.002 0.000 0.231 37 R C 2.372 178.664 176.300 -0.012 0.000 1.119 37 R CA 1.747 57.845 56.100 -0.003 0.000 0.970 37 R CB -0.510 29.787 30.300 -0.004 0.000 0.864 37 R HN 0.527 nan 8.270 nan 0.000 0.440 38 S N 0.661 116.345 115.700 -0.025 0.000 2.442 38 S HA -0.062 4.407 4.470 -0.002 0.000 0.236 38 S C 1.554 176.139 174.600 -0.026 0.000 1.007 38 S CA 0.873 59.053 58.200 -0.033 0.000 0.965 38 S CB -0.087 63.080 63.200 -0.055 0.000 0.773 38 S HN 0.262 nan 8.310 nan 0.000 0.504 39 L N 0.716 121.927 121.223 -0.019 0.000 2.965 39 L HA 0.492 4.831 4.340 -0.002 0.000 0.254 39 L C 1.399 178.269 176.870 -0.001 0.000 1.220 39 L CA 0.109 54.943 54.840 -0.010 0.000 1.023 39 L CB 0.078 42.133 42.059 -0.006 0.000 1.355 39 L HN 0.499 nan 8.230 nan 0.000 0.545 40 G N 0.178 108.977 108.800 -0.001 0.000 2.141 40 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.231 40 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.231 40 G C -0.084 174.820 174.900 0.006 0.000 0.984 40 G CA -0.137 44.964 45.100 0.001 0.000 0.660 40 G HN 0.412 nan 8.290 nan 0.000 0.525 41 Q N -0.471 119.335 119.800 0.009 0.000 2.365 41 Q HA 0.628 4.967 4.340 -0.002 0.000 0.269 41 Q C -0.798 175.209 176.000 0.013 0.000 1.061 41 Q CA -0.844 54.967 55.803 0.013 0.000 0.816 41 Q CB 0.831 29.581 28.738 0.020 0.000 1.325 41 Q HN 0.188 nan 8.270 nan 0.000 0.446 42 N N 3.847 122.554 118.700 0.012 0.000 2.886 42 N HA 0.313 5.052 4.740 -0.002 0.000 0.285 42 N C -2.650 172.867 175.510 0.012 0.000 1.706 42 N CA -0.948 52.108 53.050 0.010 0.000 0.904 42 N CB 1.052 39.542 38.487 0.007 0.000 1.224 42 N HN 0.365 nan 8.380 nan 0.000 0.488 43 P HA 0.111 nan 4.420 nan 0.000 0.272 43 P C 0.383 177.691 177.300 0.014 0.000 1.230 43 P CA -0.349 62.761 63.100 0.017 0.000 0.788 43 P CB 0.480 32.193 31.700 0.022 0.000 0.949 44 T N -2.498 112.063 114.554 0.012 0.000 2.816 44 T HA 0.137 4.486 4.350 -0.002 0.000 0.282 44 T C 1.205 175.912 174.700 0.012 0.000 0.993 44 T CA -0.298 61.809 62.100 0.010 0.000 0.994 44 T CB 0.732 69.605 68.868 0.009 0.000 1.025 44 T HN 0.341 nan 8.240 nan 0.000 0.529 45 E N 0.871 121.077 120.200 0.010 0.000 2.085 45 E HA -0.116 4.233 4.350 -0.002 0.000 0.194 45 E C 2.250 178.856 176.600 0.010 0.000 0.994 45 E CA 1.871 58.277 56.400 0.010 0.000 0.801 45 E CB -0.952 28.753 29.700 0.009 0.000 0.743 45 E HN 0.792 nan 8.360 nan 0.000 0.453 46 A N 0.509 123.334 122.820 0.009 0.000 1.902 46 A HA -0.218 4.100 4.320 -0.002 0.000 0.217 46 A C 2.072 179.662 177.584 0.009 0.000 1.181 46 A CA 1.775 53.817 52.037 0.008 0.000 0.623 46 A CB -0.582 18.422 19.000 0.007 0.000 0.818 46 A HN 0.370 nan 8.150 nan 0.000 0.443 47 E N -0.254 119.953 120.200 0.011 0.000 2.072 47 E HA -0.123 4.225 4.350 -0.002 0.000 0.191 47 E C 1.943 178.552 176.600 0.015 0.000 0.985 47 E CA 1.081 57.488 56.400 0.012 0.000 0.801 47 E CB -0.273 29.435 29.700 0.014 0.000 0.750 47 E HN 0.620 nan 8.360 nan 0.000 0.452 48 L N 0.687 121.920 121.223 0.017 0.000 2.083 48 L HA -0.229 4.109 4.340 -0.002 0.000 0.209 48 L C 2.683 179.562 176.870 0.015 0.000 1.083 48 L CA 1.003 55.855 54.840 0.020 0.000 0.752 48 L CB -0.234 41.838 42.059 0.022 0.000 0.899 48 L HN 0.122 nan 8.230 nan 0.000 0.433 49 Q N 0.243 120.050 119.800 0.012 0.000 2.084 49 Q HA -0.220 4.119 4.340 -0.002 0.000 0.202 49 Q C 1.740 177.745 176.000 0.007 0.000 0.978 49 Q CA 1.761 57.569 55.803 0.009 0.000 0.844 49 Q CB -0.100 28.643 28.738 0.008 0.000 0.898 49 Q HN 0.367 nan 8.270 nan 0.000 0.426 50 D N -0.709 119.696 120.400 0.007 0.000 2.117 50 D HA -0.151 4.488 4.640 -0.002 0.000 0.197 50 D C 1.800 178.102 176.300 0.004 0.000 0.987 50 D CA 1.324 55.327 54.000 0.005 0.000 0.829 50 D CB -0.143 40.660 40.800 0.005 0.000 0.961 50 D HN 0.381 nan 8.370 nan 0.000 0.460 51 M N -0.026 119.578 119.600 0.007 0.000 2.086 51 M HA -0.121 4.358 4.480 -0.002 0.000 0.261 51 M C 2.175 178.474 176.300 -0.001 0.000 1.067 51 M CA 0.957 56.260 55.300 0.004 0.000 1.116 51 M CB -0.062 32.545 32.600 0.012 0.000 1.348 51 M HN 0.003 nan 8.290 nan 0.000 0.407 52 I N 0.662 121.233 120.570 0.002 0.000 2.179 52 I HA -0.302 3.867 4.170 -0.002 0.000 0.242 52 I C 1.759 177.877 176.117 0.002 0.000 1.088 52 I CA 1.807 63.108 61.300 0.001 0.000 1.357 52 I CB -1.345 36.659 38.000 0.007 0.000 1.051 52 I HN 0.473 nan 8.210 nan 0.000 0.409 53 N N 0.548 119.249 118.700 0.002 0.000 2.223 53 N HA -0.187 4.551 4.740 -0.002 0.000 0.185 53 N C 1.415 176.923 175.510 -0.004 0.000 1.016 53 N CA 0.694 53.744 53.050 0.000 0.000 0.863 53 N CB 0.026 38.513 38.487 0.001 0.000 0.983 53 N HN 0.299 nan 8.380 nan 0.000 0.429 54 E N 0.238 120.434 120.200 -0.007 0.000 2.333 54 E HA -0.052 4.297 4.350 -0.002 0.000 0.198 54 E C 1.269 177.857 176.600 -0.019 0.000 1.007 54 E CA 0.571 56.963 56.400 -0.013 0.000 0.845 54 E CB 0.166 29.858 29.700 -0.014 0.000 0.766 54 E HN 0.240 nan 8.360 nan 0.000 0.507 55 V N 0.112 120.017 119.914 -0.015 0.000 3.411 55 V HA 0.026 4.144 4.120 -0.002 0.000 0.287 55 V C 0.101 176.192 176.094 -0.005 0.000 1.543 55 V CA -0.189 62.100 62.300 -0.019 0.000 1.028 55 V CB 0.687 32.498 31.823 -0.021 0.000 0.840 55 V HN 0.009 nan 8.190 nan 0.000 0.435 56 D N 1.489 121.890 120.400 0.002 0.000 2.470 56 D HA 0.359 4.998 4.640 -0.002 0.000 0.226 56 D C 1.284 177.586 176.300 0.003 0.000 1.196 56 D CA 0.622 54.628 54.000 0.011 0.000 0.979 56 D CB 1.286 42.094 40.800 0.014 0.000 1.059 56 D HN 0.240 nan 8.370 nan 0.000 0.515 57 A N 3.633 126.451 122.820 -0.003 0.000 1.933 57 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 57 A C 1.617 179.198 177.584 -0.004 0.000 1.175 57 A CA 1.557 53.588 52.037 -0.010 0.000 0.628 57 A CB -0.166 18.822 19.000 -0.019 0.000 0.814 57 A HN 0.607 nan 8.150 nan 0.000 0.444 58 D N -2.487 117.914 120.400 0.002 0.000 2.349 58 D HA 0.281 4.920 4.640 -0.002 0.000 0.214 58 D C 1.128 177.432 176.300 0.006 0.000 1.063 58 D CA 0.758 54.760 54.000 0.003 0.000 0.847 58 D CB -0.644 40.160 40.800 0.006 0.000 0.933 58 D HN 0.760 nan 8.370 nan 0.000 0.513 59 G N 1.894 110.698 108.800 0.007 0.000 2.153 59 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.252 59 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.252 59 G C 0.779 175.686 174.900 0.011 0.000 0.994 59 G CA 0.514 45.618 45.100 0.007 0.000 0.698 59 G HN 0.565 nan 8.290 nan 0.000 0.521 60 N N 0.224 118.933 118.700 0.015 0.000 2.461 60 N HA 0.344 5.083 4.740 -0.002 0.000 0.188 60 N C 1.728 177.250 175.510 0.020 0.000 1.134 60 N CA 1.147 54.208 53.050 0.018 0.000 0.878 60 N CB -0.180 38.320 38.487 0.022 0.000 0.972 60 N HN 1.646 nan 8.380 nan 0.000 0.456 61 G N -1.007 107.805 108.800 0.019 0.000 2.195 61 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.224 61 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.224 61 G C 0.094 175.008 174.900 0.024 0.000 0.990 61 G CA 0.488 45.600 45.100 0.019 0.000 0.639 61 G HN 0.905 nan 8.290 nan 0.000 0.514 62 T N -1.468 113.106 114.554 0.033 0.000 2.883 62 T HA 0.759 5.108 4.350 -0.002 0.000 0.296 62 T C -0.407 174.331 174.700 0.064 0.000 1.117 62 T CA -0.832 61.294 62.100 0.044 0.000 1.006 62 T CB 2.458 71.357 68.868 0.051 0.000 1.191 62 T HN 0.606 nan 8.240 nan 0.000 0.508 63 I N 2.739 123.361 120.570 0.086 0.000 2.321 63 I HA 0.388 4.557 4.170 -0.002 0.000 0.291 63 I C -0.234 176.044 176.117 0.269 0.000 0.998 63 I CA -0.758 60.626 61.300 0.140 0.000 1.227 63 I CB 1.233 39.308 38.000 0.125 0.000 1.368 63 I HN 0.808 nan 8.210 nan 0.000 0.466 64 D N 4.761 125.299 120.400 0.230 0.000 2.478 64 D HA 0.110 4.749 4.640 -0.002 0.000 0.263 64 D C 0.726 177.098 176.300 0.121 0.000 1.153 64 D CA -0.582 53.557 54.000 0.232 0.000 1.038 64 D CB 0.687 41.553 40.800 0.111 0.000 1.120 64 D HN 0.382 nan 8.370 nan 0.000 0.564 65 F N 0.528 120.218 119.950 -0.433 0.000 2.102 65 F HA 0.051 4.577 4.527 -0.002 0.000 0.298 65 F C -1.141 174.558 175.800 -0.168 0.000 1.105 65 F CA 0.721 58.325 58.000 -0.659 0.000 1.239 65 F CB -1.372 37.134 39.000 -0.823 0.000 0.991 65 F HN 0.251 nan 8.300 nan 0.000 0.474 66 P HA -0.201 nan 4.420 nan 0.000 0.216 66 P C 1.319 178.497 177.300 -0.204 0.000 1.153 66 P CA 2.204 65.150 63.100 -0.255 0.000 0.858 66 P CB -0.128 31.507 31.700 -0.107 0.000 0.789 67 E N -1.671 118.480 120.200 -0.083 0.000 2.077 67 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 67 E C 1.854 178.434 176.600 -0.034 0.000 0.989 67 E CA 0.725 57.100 56.400 -0.041 0.000 0.800 67 E CB -0.637 29.079 29.700 0.028 0.000 0.746 67 E HN 0.223 nan 8.360 nan 0.000 0.452 68 F N 1.387 121.255 119.950 -0.138 0.000 2.069 68 F HA -0.231 4.295 4.527 -0.002 0.000 0.298 68 F C 2.013 177.638 175.800 -0.292 0.000 1.113 68 F CA 1.286 59.213 58.000 -0.123 0.000 1.214 68 F CB -0.052 39.008 39.000 0.099 0.000 0.978 68 F HN -0.065 nan 8.300 nan 0.000 0.474 69 L N -0.567 120.379 121.223 -0.462 0.000 2.042 69 L HA -0.281 4.057 4.340 -0.002 0.000 0.210 69 L C 2.610 179.143 176.870 -0.561 0.000 1.076 69 L CA 1.524 55.942 54.840 -0.703 0.000 0.749 69 L CB -0.838 40.775 42.059 -0.743 0.000 0.893 69 L HN 0.161 nan 8.230 nan 0.000 0.432 70 S N 0.041 115.513 115.700 -0.379 0.000 2.359 70 S HA -0.233 4.236 4.470 -0.002 0.000 0.224 70 S C 1.843 176.274 174.600 -0.282 0.000 1.035 70 S CA 1.730 59.766 58.200 -0.274 0.000 1.018 70 S CB -0.362 62.728 63.200 -0.183 0.000 0.876 70 S HN 0.379 nan 8.310 nan 0.000 0.448 71 L N 1.268 122.304 121.223 -0.312 0.000 1.970 71 L HA -0.161 4.178 4.340 -0.002 0.000 0.212 71 L C 2.238 178.882 176.870 -0.377 0.000 1.071 71 L CA 1.787 56.445 54.840 -0.302 0.000 0.751 71 L CB -0.469 41.412 42.059 -0.297 0.000 0.889 71 L HN 0.200 nan 8.230 nan 0.000 0.432 72 M N 0.098 119.335 119.600 -0.606 0.000 2.146 72 M HA -0.266 4.213 4.480 -0.002 0.000 0.256 72 M C 2.423 178.499 176.300 -0.373 0.000 1.075 72 M CA 2.114 57.058 55.300 -0.594 0.000 1.082 72 M CB -1.823 30.177 32.600 -1.000 0.000 1.355 72 M HN 0.616 nan 8.290 nan 0.000 0.402 73 A N -0.562 122.043 122.820 -0.359 0.000 1.872 73 A HA -0.102 4.217 4.320 -0.002 0.000 0.214 73 A C 2.313 179.814 177.584 -0.139 0.000 1.187 73 A CA 0.953 52.860 52.037 -0.217 0.000 0.614 73 A CB -0.407 18.473 19.000 -0.199 0.000 0.826 73 A HN 0.334 nan 8.150 nan 0.000 0.442 74 R N 0.165 120.578 120.500 -0.146 0.000 2.096 74 R HA -0.137 4.202 4.340 -0.002 0.000 0.240 74 R C 2.049 178.303 176.300 -0.077 0.000 1.139 74 R CA 1.854 57.895 56.100 -0.098 0.000 0.952 74 R CB -0.452 29.788 30.300 -0.099 0.000 0.854 74 R HN 0.549 nan 8.270 nan 0.000 0.436 75 K N -0.144 120.196 120.400 -0.100 0.000 2.103 75 K HA 0.012 4.331 4.320 -0.002 0.000 0.204 75 K C 2.280 178.862 176.600 -0.031 0.000 1.052 75 K CA 0.883 57.133 56.287 -0.062 0.000 0.945 75 K CB -0.045 32.409 32.500 -0.077 0.000 0.722 75 K HN 0.108 nan 8.250 nan 0.000 0.443 76 M N 0.946 120.525 119.600 -0.035 0.000 2.073 76 M HA -0.257 4.222 4.480 -0.002 0.000 0.258 76 M C 1.993 178.300 176.300 0.012 0.000 1.070 76 M CA 1.863 57.169 55.300 0.009 0.000 1.103 76 M CB -0.225 32.392 32.600 0.028 0.000 1.321 76 M HN 0.050 nan 8.290 nan 0.000 0.405 77 K N -0.344 120.053 120.400 -0.005 0.000 2.097 77 K HA -0.193 4.126 4.320 -0.002 0.000 0.205 77 K C 1.853 178.458 176.600 0.009 0.000 1.050 77 K CA 1.344 57.633 56.287 0.003 0.000 0.938 77 K CB -0.206 32.288 32.500 -0.010 0.000 0.718 77 K HN 0.426 nan 8.250 nan 0.000 0.442 78 E N 1.196 121.397 120.200 0.002 0.000 2.208 78 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 78 E C 1.729 178.345 176.600 0.027 0.000 0.988 78 E CA 0.815 57.223 56.400 0.012 0.000 0.828 78 E CB 0.202 29.903 29.700 0.003 0.000 0.763 78 E HN 0.325 nan 8.360 nan 0.000 0.478 79 Q N 0.149 119.965 119.800 0.027 0.000 2.123 79 Q HA -0.122 4.217 4.340 -0.002 0.000 0.199 79 Q C 1.569 177.596 176.000 0.046 0.000 0.966 79 Q CA 1.241 57.067 55.803 0.038 0.000 0.845 79 Q CB 0.138 28.898 28.738 0.036 0.000 0.907 79 Q HN 0.300 nan 8.270 nan 0.000 0.439 80 D N -0.162 120.263 120.400 0.041 0.000 2.178 80 D HA -0.109 4.530 4.640 -0.002 0.000 0.202 80 D C 1.922 178.254 176.300 0.053 0.000 0.974 80 D CA 1.041 55.069 54.000 0.046 0.000 0.841 80 D CB -0.082 40.741 40.800 0.039 0.000 0.953 80 D HN 0.081 nan 8.370 nan 0.000 0.478 81 S N 0.119 115.849 115.700 0.050 0.000 2.406 81 S HA -0.106 4.363 4.470 -0.002 0.000 0.228 81 S C 1.686 176.336 174.600 0.084 0.000 1.020 81 S CA 0.789 59.025 58.200 0.060 0.000 0.965 81 S CB 0.047 63.274 63.200 0.044 0.000 0.798 81 S HN 0.175 nan 8.310 nan 0.000 0.488 82 E N 0.517 120.767 120.200 0.084 0.000 2.072 82 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 82 E C 2.079 178.759 176.600 0.133 0.000 0.985 82 E CA 1.308 57.778 56.400 0.117 0.000 0.801 82 E CB -0.179 29.582 29.700 0.102 0.000 0.750 82 E HN 0.514 nan 8.360 nan 0.000 0.452 83 E N 1.444 121.701 120.200 0.096 0.000 2.110 83 E HA -0.241 4.108 4.350 -0.002 0.000 0.193 83 E C 1.829 178.495 176.600 0.110 0.000 0.988 83 E CA 1.478 57.929 56.400 0.086 0.000 0.804 83 E CB -0.031 29.706 29.700 0.062 0.000 0.745 83 E HN 0.287 nan 8.360 nan 0.000 0.458 84 E N -0.311 119.958 120.200 0.115 0.000 2.077 84 E HA -0.185 4.163 4.350 -0.002 0.000 0.193 84 E C 2.106 178.827 176.600 0.202 0.000 0.989 84 E CA 1.234 57.714 56.400 0.133 0.000 0.800 84 E CB -0.182 29.587 29.700 0.114 0.000 0.746 84 E HN 0.336 nan 8.360 nan 0.000 0.452 85 L N 0.508 121.872 121.223 0.235 0.000 2.017 85 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 85 L C 2.562 179.677 176.870 0.409 0.000 1.073 85 L CA 1.137 56.198 54.840 0.367 0.000 0.745 85 L CB -0.361 41.895 42.059 0.327 0.000 0.894 85 L HN 0.262 nan 8.230 nan 0.000 0.432 86 I N -0.672 120.081 120.570 0.304 0.000 2.163 86 I HA -0.263 3.906 4.170 -0.002 0.000 0.243 86 I C 2.616 178.834 176.117 0.168 0.000 1.085 86 I CA 1.061 62.475 61.300 0.190 0.000 1.347 86 I CB -0.366 37.657 38.000 0.038 0.000 1.044 86 I HN 0.282 nan 8.210 nan 0.000 0.408 87 E N 0.919 121.208 120.200 0.148 0.000 2.085 87 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 87 E C 2.305 178.989 176.600 0.140 0.000 0.994 87 E CA 1.623 58.094 56.400 0.118 0.000 0.801 87 E CB -0.285 29.477 29.700 0.103 0.000 0.743 87 E HN 0.542 nan 8.360 nan 0.000 0.453 88 A N 0.573 123.526 122.820 0.223 0.000 1.897 88 A HA -0.125 4.194 4.320 -0.002 0.000 0.215 88 A C 2.079 179.792 177.584 0.216 0.000 1.181 88 A CA 0.954 53.175 52.037 0.308 0.000 0.620 88 A CB -0.822 18.488 19.000 0.516 0.000 0.821 88 A HN 0.272 nan 8.150 nan 0.000 0.443 89 F N 1.003 120.835 119.950 -0.196 0.000 2.161 89 F HA -0.183 4.343 4.527 -0.002 0.000 0.300 89 F C 2.070 177.789 175.800 -0.135 0.000 1.089 89 F CA 2.099 59.776 58.000 -0.538 0.000 1.282 89 F CB -0.018 38.685 39.000 -0.495 0.000 1.010 89 F HN 0.128 nan 8.300 nan 0.000 0.485 90 K N -0.412 120.015 120.400 0.044 0.000 2.217 90 K HA -0.066 4.253 4.320 -0.002 0.000 0.202 90 K C 1.977 178.538 176.600 -0.066 0.000 1.051 90 K CA 1.172 57.454 56.287 -0.008 0.000 0.952 90 K CB -0.268 32.262 32.500 0.050 0.000 0.736 90 K HN 0.207 nan 8.250 nan 0.000 0.453 91 V N 0.708 120.587 119.914 -0.059 0.000 2.427 91 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 91 V C 1.786 177.711 176.094 -0.282 0.000 1.051 91 V CA 1.714 63.911 62.300 -0.172 0.000 1.048 91 V CB -0.460 31.223 31.823 -0.234 0.000 0.666 91 V HN 0.164 nan 8.190 nan 0.000 0.456 92 F N -0.192 119.661 119.950 -0.163 0.000 2.335 92 F HA 0.078 4.604 4.527 -0.001 0.000 0.296 92 F C 1.358 177.000 175.800 -0.263 0.000 1.091 92 F CA 0.835 58.727 58.000 -0.181 0.000 1.399 92 F CB -0.053 38.840 39.000 -0.178 0.000 1.067 92 F HN 0.122 nan 8.300 nan 0.000 0.520 93 D N 0.570 120.812 120.400 -0.264 0.000 2.551 93 D HA 0.074 4.713 4.640 -0.002 0.000 0.223 93 D C 1.342 177.582 176.300 -0.100 0.000 1.144 93 D CA 0.092 53.948 54.000 -0.240 0.000 1.025 93 D CB 0.061 40.621 40.800 -0.400 0.000 1.085 93 D HN 0.119 nan 8.370 nan 0.000 0.506 94 R N 0.955 121.421 120.500 -0.057 0.000 2.105 94 R HA -0.127 4.212 4.340 -0.002 0.000 0.239 94 R C 1.031 177.307 176.300 -0.039 0.000 1.135 94 R CA 1.595 57.665 56.100 -0.049 0.000 0.967 94 R CB -0.027 30.239 30.300 -0.057 0.000 0.861 94 R HN 0.407 nan 8.270 nan 0.000 0.442 95 D N -1.153 119.232 120.400 -0.025 0.000 2.339 95 D HA 0.050 4.689 4.640 -0.002 0.000 0.217 95 D C 1.030 177.330 176.300 0.000 0.000 1.050 95 D CA 0.638 54.630 54.000 -0.013 0.000 0.856 95 D CB 0.202 40.999 40.800 -0.004 0.000 0.922 95 D HN 0.253 nan 8.370 nan 0.000 0.518 96 G N 1.896 110.699 108.800 0.005 0.000 2.153 96 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.252 96 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.252 96 G C 0.784 175.712 174.900 0.047 0.000 0.994 96 G CA 0.530 45.645 45.100 0.026 0.000 0.698 96 G HN 0.591 nan 8.290 nan 0.000 0.521 97 N N 0.433 119.163 118.700 0.052 0.000 2.383 97 N HA 0.331 5.070 4.740 -0.002 0.000 0.192 97 N C 1.628 177.191 175.510 0.088 0.000 1.141 97 N CA 0.896 53.977 53.050 0.052 0.000 0.851 97 N CB -0.255 38.251 38.487 0.032 0.000 0.976 97 N HN 1.615 nan 8.380 nan 0.000 0.465 98 G N -0.053 108.846 108.800 0.166 0.000 2.157 98 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.248 98 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.248 98 G C -0.495 174.621 174.900 0.359 0.000 0.979 98 G CA 0.376 45.638 45.100 0.270 0.000 0.650 98 G HN 0.358 nan 8.290 nan 0.000 0.529 99 L N 0.879 122.259 121.223 0.262 0.000 2.406 99 L HA 0.529 4.868 4.340 -0.002 0.000 0.272 99 L C -0.248 176.748 176.870 0.210 0.000 0.980 99 L CA -1.372 53.625 54.840 0.262 0.000 0.831 99 L CB 1.699 43.836 42.059 0.131 0.000 1.253 99 L HN -0.131 nan 8.230 nan 0.000 0.406 100 I N 2.542 123.217 120.570 0.174 0.000 2.379 100 I HA 0.118 4.287 4.170 -0.002 0.000 0.290 100 I C 0.930 177.112 176.117 0.109 0.000 1.063 100 I CA 0.183 61.520 61.300 0.061 0.000 1.351 100 I CB 0.865 38.854 38.000 -0.019 0.000 1.410 100 I HN 0.640 nan 8.210 nan 0.000 0.505 101 S N 5.145 120.893 115.700 0.079 0.000 2.669 101 S HA 0.574 5.043 4.470 -0.002 0.000 0.270 101 S C 1.314 175.856 174.600 -0.097 0.000 1.225 101 S CA -0.118 58.017 58.200 -0.110 0.000 0.991 101 S CB 1.458 64.647 63.200 -0.018 0.000 0.987 101 S HN 0.655 nan 8.310 nan 0.000 0.552 102 A N 1.435 124.155 122.820 -0.168 0.000 1.908 102 A HA 0.093 4.412 4.320 -0.002 0.000 0.218 102 A C 2.387 179.964 177.584 -0.012 0.000 1.181 102 A CA 1.993 53.986 52.037 -0.074 0.000 0.627 102 A CB -1.734 17.214 19.000 -0.087 0.000 0.818 102 A HN 1.371 nan 8.150 nan 0.000 0.445 103 A N -0.374 122.439 122.820 -0.012 0.000 1.902 103 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 103 A C 1.930 179.550 177.584 0.060 0.000 1.181 103 A CA 1.661 53.712 52.037 0.023 0.000 0.623 103 A CB -0.506 18.500 19.000 0.010 0.000 0.818 103 A HN 0.644 nan 8.150 nan 0.000 0.443 104 E N -0.779 119.453 120.200 0.054 0.000 2.051 104 E HA -0.179 4.169 4.350 -0.002 0.000 0.192 104 E C 1.958 178.660 176.600 0.171 0.000 0.991 104 E CA 1.196 57.651 56.400 0.092 0.000 0.799 104 E CB -0.263 29.475 29.700 0.062 0.000 0.748 104 E HN 0.478 nan 8.360 nan 0.000 0.449 105 L N 1.431 122.751 121.223 0.161 0.000 2.042 105 L HA -0.188 4.150 4.340 -0.002 0.000 0.210 105 L C 2.340 179.329 176.870 0.199 0.000 1.076 105 L CA 1.791 56.773 54.840 0.236 0.000 0.749 105 L CB -0.346 41.776 42.059 0.105 0.000 0.893 105 L HN -0.067 nan 8.230 nan 0.000 0.432 106 R N -1.786 118.788 120.500 0.124 0.000 2.073 106 R HA -0.251 4.088 4.340 -0.002 0.000 0.234 106 R C 2.477 178.838 176.300 0.101 0.000 1.134 106 R CA 1.725 57.882 56.100 0.095 0.000 0.952 106 R CB -0.429 29.910 30.300 0.065 0.000 0.850 106 R HN 0.654 nan 8.270 nan 0.000 0.433 107 H N -0.335 118.754 119.070 0.032 0.000 2.319 107 H HA -0.083 4.471 4.556 -0.002 0.000 0.299 107 H C 1.776 177.099 175.328 -0.009 0.000 1.092 107 H CA 2.259 58.311 56.048 0.007 0.000 1.302 107 H CB -0.126 29.632 29.762 -0.006 0.000 1.373 107 H HN 0.041 nan 8.280 nan 0.000 0.497 108 V N 0.527 120.442 119.914 0.001 0.000 2.427 108 V HA -0.252 3.866 4.120 -0.002 0.000 0.248 108 V C 2.463 178.490 176.094 -0.112 0.000 1.051 108 V CA 1.671 63.870 62.300 -0.169 0.000 1.048 108 V CB -0.479 31.145 31.823 -0.332 0.000 0.666 108 V HN 0.487 nan 8.190 nan 0.000 0.456 109 M N -0.222 119.412 119.600 0.057 0.000 2.159 109 M HA -0.141 4.338 4.480 -0.002 0.000 0.263 109 M C 2.287 178.576 176.300 -0.018 0.000 1.063 109 M CA 1.832 57.175 55.300 0.073 0.000 1.110 109 M CB -1.693 30.975 32.600 0.113 0.000 1.374 109 M HN 0.387 nan 8.290 nan 0.000 0.411 110 T N 0.803 115.318 114.554 -0.065 0.000 2.720 110 T HA -0.137 4.212 4.350 -0.002 0.000 0.268 110 T C 1.726 176.351 174.700 -0.124 0.000 1.037 110 T CA 1.406 63.452 62.100 -0.090 0.000 1.144 110 T CB -0.361 68.442 68.868 -0.107 0.000 0.864 110 T HN 0.297 nan 8.240 nan 0.000 0.444 111 N N 0.918 119.495 118.700 -0.206 0.000 2.520 111 N HA 0.034 4.772 4.740 -0.002 0.000 0.185 111 N C 1.178 176.612 175.510 -0.125 0.000 1.068 111 N CA 0.552 53.479 53.050 -0.205 0.000 0.911 111 N CB -0.229 38.073 38.487 -0.309 0.000 0.961 111 N HN 0.413 nan 8.380 nan 0.000 0.446 112 L N -1.549 119.622 121.223 -0.087 0.000 2.640 112 L HA 0.288 4.627 4.340 -0.002 0.000 0.230 112 L C 1.130 177.988 176.870 -0.020 0.000 1.123 112 L CA 0.269 55.086 54.840 -0.039 0.000 0.900 112 L CB 0.215 42.274 42.059 0.000 0.000 1.146 112 L HN 0.139 nan 8.230 nan 0.000 0.484 113 G N 0.018 108.799 108.800 -0.030 0.000 2.159 113 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.227 113 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.227 113 G C -0.027 174.867 174.900 -0.010 0.000 0.986 113 G CA -0.445 44.643 45.100 -0.020 0.000 0.651 113 G HN 0.268 nan 8.290 nan 0.000 0.523 114 E N 0.861 121.057 120.200 -0.006 0.000 2.149 114 E HA 0.284 4.633 4.350 -0.002 0.000 0.255 114 E C -0.127 176.473 176.600 0.000 0.000 0.888 114 E CA -0.492 55.910 56.400 0.004 0.000 0.742 114 E CB 0.951 30.663 29.700 0.019 0.000 1.164 114 E HN 0.398 nan 8.360 nan 0.000 0.422 115 K N 3.556 123.955 120.400 -0.003 0.000 2.250 115 K HA 0.327 4.645 4.320 -0.002 0.000 0.285 115 K C 0.007 176.610 176.600 0.005 0.000 1.097 115 K CA -0.108 56.178 56.287 -0.002 0.000 0.913 115 K CB 0.542 33.040 32.500 -0.003 0.000 1.179 115 K HN 0.247 nan 8.250 nan 0.000 0.462 116 L N 2.315 123.544 121.223 0.011 0.000 2.322 116 L HA 0.308 4.647 4.340 -0.002 0.000 0.279 116 L C 1.011 177.889 176.870 0.012 0.000 1.036 116 L CA -0.855 53.992 54.840 0.013 0.000 0.807 116 L CB 1.594 43.665 42.059 0.020 0.000 1.226 116 L HN 0.605 nan 8.230 nan 0.000 0.433 117 T N -3.098 111.461 114.554 0.008 0.000 2.788 117 T HA 0.090 4.439 4.350 -0.002 0.000 0.287 117 T C 0.712 175.416 174.700 0.007 0.000 1.007 117 T CA -0.684 61.420 62.100 0.008 0.000 1.005 117 T CB 1.046 69.917 68.868 0.005 0.000 1.012 117 T HN 0.508 nan 8.240 nan 0.000 0.530 118 D N 0.285 120.689 120.400 0.006 0.000 2.123 118 D HA -0.099 4.540 4.640 -0.002 0.000 0.196 118 D C 1.635 177.934 176.300 -0.001 0.000 0.992 118 D CA 1.432 55.434 54.000 0.003 0.000 0.833 118 D CB -0.392 40.410 40.800 0.002 0.000 0.954 118 D HN 0.773 nan 8.370 nan 0.000 0.455 119 D N 0.478 120.878 120.400 -0.000 0.000 2.117 119 D HA -0.117 4.522 4.640 -0.002 0.000 0.198 119 D C 1.843 178.141 176.300 -0.003 0.000 0.982 119 D CA 0.935 54.933 54.000 -0.002 0.000 0.828 119 D CB 0.106 40.905 40.800 -0.001 0.000 0.967 119 D HN 0.214 nan 8.370 nan 0.000 0.464 120 E N -0.486 119.714 120.200 -0.001 0.000 2.058 120 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 120 E C 2.278 178.877 176.600 -0.003 0.000 0.997 120 E CA 1.055 57.454 56.400 -0.002 0.000 0.801 120 E CB 0.030 29.731 29.700 0.002 0.000 0.746 120 E HN 0.158 nan 8.360 nan 0.000 0.450 121 V N 1.873 121.788 119.914 0.000 0.000 2.427 121 V HA -0.232 3.886 4.120 -0.002 0.000 0.248 121 V C 1.624 177.711 176.094 -0.012 0.000 1.051 121 V CA 1.866 64.165 62.300 -0.001 0.000 1.048 121 V CB -0.454 31.374 31.823 0.008 0.000 0.666 121 V HN 0.198 nan 8.190 nan 0.000 0.456 122 D N -0.178 120.214 120.400 -0.013 0.000 2.123 122 D HA -0.204 4.435 4.640 -0.002 0.000 0.196 122 D C 2.154 178.446 176.300 -0.015 0.000 0.992 122 D CA 1.572 55.562 54.000 -0.017 0.000 0.833 122 D CB -0.159 40.632 40.800 -0.014 0.000 0.954 122 D HN 0.618 nan 8.370 nan 0.000 0.455 123 E N -0.004 120.189 120.200 -0.012 0.000 2.077 123 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 123 E C 2.115 178.704 176.600 -0.017 0.000 0.989 123 E CA 0.745 57.137 56.400 -0.012 0.000 0.800 123 E CB -0.024 29.669 29.700 -0.011 0.000 0.746 123 E HN 0.194 nan 8.360 nan 0.000 0.452 124 M N 0.434 120.022 119.600 -0.020 0.000 2.080 124 M HA -0.204 4.275 4.480 -0.002 0.000 0.260 124 M C 2.235 178.517 176.300 -0.031 0.000 1.068 124 M CA 1.219 56.501 55.300 -0.030 0.000 1.109 124 M CB -0.229 32.352 32.600 -0.033 0.000 1.342 124 M HN 0.235 nan 8.290 nan 0.000 0.405 125 I N -0.035 120.520 120.570 -0.024 0.000 2.226 125 I HA -0.259 3.909 4.170 -0.002 0.000 0.245 125 I C 2.428 178.541 176.117 -0.007 0.000 1.100 125 I CA 1.640 62.930 61.300 -0.017 0.000 1.374 125 I CB -1.079 36.904 38.000 -0.027 0.000 1.057 125 I HN 0.368 nan 8.210 nan 0.000 0.413 126 R N 0.431 120.926 120.500 -0.009 0.000 2.092 126 R HA -0.128 4.211 4.340 -0.002 0.000 0.231 126 R C 2.083 178.379 176.300 -0.007 0.000 1.119 126 R CA 0.823 56.921 56.100 -0.003 0.000 0.970 126 R CB -0.130 30.167 30.300 -0.004 0.000 0.864 126 R HN 0.390 nan 8.270 nan 0.000 0.440 127 E N 0.434 120.625 120.200 -0.015 0.000 2.118 127 E HA -0.156 4.192 4.350 -0.002 0.000 0.195 127 E C 1.661 178.247 176.600 -0.023 0.000 0.992 127 E CA 1.457 57.844 56.400 -0.022 0.000 0.804 127 E CB 0.015 29.696 29.700 -0.031 0.000 0.741 127 E HN 0.331 nan 8.360 nan 0.000 0.458 128 A N 0.804 123.611 122.820 -0.021 0.000 2.220 128 A HA -0.013 4.306 4.320 -0.002 0.000 0.211 128 A C 0.721 178.310 177.584 0.008 0.000 1.176 128 A CA -0.189 51.837 52.037 -0.018 0.000 0.834 128 A CB 0.245 19.229 19.000 -0.026 0.000 0.868 128 A HN -0.024 nan 8.150 nan 0.000 0.488 129 D N -0.131 120.279 120.400 0.017 0.000 2.348 129 D HA 0.374 5.013 4.640 -0.002 0.000 0.253 129 D C 0.764 177.078 176.300 0.024 0.000 1.161 129 D CA 0.121 54.142 54.000 0.034 0.000 0.876 129 D CB 0.532 41.355 40.800 0.038 0.000 1.160 129 D HN 0.282 nan 8.370 nan 0.000 0.459 130 I N 1.848 122.435 120.570 0.028 0.000 3.194 130 I HA -0.010 4.159 4.170 -0.002 0.000 0.271 130 I C 1.467 177.598 176.117 0.023 0.000 1.150 130 I CA 0.048 61.359 61.300 0.019 0.000 1.440 130 I CB 0.127 38.134 38.000 0.012 0.000 1.276 130 I HN 0.369 nan 8.210 nan 0.000 0.457 131 D N 0.935 121.355 120.400 0.032 0.000 2.355 131 D HA 0.028 4.667 4.640 -0.002 0.000 0.218 131 D C 1.574 177.896 176.300 0.037 0.000 1.004 131 D CA 0.848 54.867 54.000 0.032 0.000 0.880 131 D CB -0.055 40.765 40.800 0.033 0.000 0.911 131 D HN 0.353 nan 8.370 nan 0.000 0.528 132 G N 1.534 110.360 108.800 0.043 0.000 2.148 132 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.254 132 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.254 132 G C 0.563 175.501 174.900 0.064 0.000 0.981 132 G CA 0.528 45.654 45.100 0.045 0.000 0.670 132 G HN 0.567 nan 8.290 nan 0.000 0.528 133 D N 0.093 120.546 120.400 0.088 0.000 2.328 133 D HA 0.342 4.981 4.640 -0.002 0.000 0.226 133 D C 1.801 178.250 176.300 0.249 0.000 1.066 133 D CA 0.538 54.614 54.000 0.127 0.000 0.861 133 D CB -0.727 40.125 40.800 0.086 0.000 0.912 133 D HN 1.560 nan 8.370 nan 0.000 0.521 134 G N -0.044 108.853 108.800 0.163 0.000 2.166 134 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.260 134 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.260 134 G C -0.188 174.713 174.900 0.001 0.000 0.986 134 G CA 0.662 45.817 45.100 0.092 0.000 0.683 134 G HN 0.624 nan 8.290 nan 0.000 0.527 135 H N -1.305 117.793 119.070 0.047 0.000 2.894 135 H HA 0.709 5.263 4.556 -0.002 0.000 0.368 135 H C 0.079 175.458 175.328 0.085 0.000 1.181 135 H CA -0.904 55.182 56.048 0.063 0.000 1.146 135 H CB 1.308 31.112 29.762 0.069 0.000 1.839 135 H HN 0.143 nan 8.280 nan 0.000 0.557 136 I N 2.800 123.511 120.570 0.235 0.000 2.359 136 I HA 0.190 4.359 4.170 -0.002 0.000 0.284 136 I C -0.080 176.255 176.117 0.363 0.000 1.018 136 I CA -0.891 60.555 61.300 0.242 0.000 1.173 136 I CB 0.554 38.686 38.000 0.220 0.000 1.326 136 I HN 0.587 nan 8.210 nan 0.000 0.462 137 N N 5.207 124.082 118.700 0.293 0.000 2.364 137 N HA -0.032 4.707 4.740 -0.002 0.000 0.264 137 N C 0.820 176.442 175.510 0.187 0.000 1.263 137 N CA -0.153 53.064 53.050 0.279 0.000 0.959 137 N CB 0.443 39.016 38.487 0.144 0.000 1.204 137 N HN 0.497 nan 8.380 nan 0.000 0.550 138 Y N -0.604 119.502 120.300 -0.323 0.000 2.145 138 Y HA -0.145 4.404 4.550 -0.001 0.000 0.286 138 Y C 2.350 178.158 175.900 -0.153 0.000 1.145 138 Y CA 2.353 60.051 58.100 -0.670 0.000 1.148 138 Y CB -0.324 37.639 38.460 -0.828 0.000 0.981 138 Y HN 0.820 nan 8.280 nan 0.000 0.507 139 E N 0.052 120.110 120.200 -0.235 0.000 2.085 139 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 139 E C 1.960 178.486 176.600 -0.123 0.000 0.994 139 E CA 1.787 58.059 56.400 -0.214 0.000 0.801 139 E CB -0.178 29.479 29.700 -0.072 0.000 0.743 139 E HN 0.698 nan 8.360 nan 0.000 0.453 140 E N -0.274 119.917 120.200 -0.016 0.000 2.077 140 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 140 E C 1.838 178.467 176.600 0.047 0.000 0.989 140 E CA 1.139 57.555 56.400 0.026 0.000 0.800 140 E CB -0.264 29.482 29.700 0.077 0.000 0.746 140 E HN 0.308 nan 8.360 nan 0.000 0.452 141 F N 1.156 121.074 119.950 -0.052 0.000 2.069 141 F HA -0.260 4.266 4.527 -0.002 0.000 0.298 141 F C 2.164 177.898 175.800 -0.110 0.000 1.113 141 F CA 1.290 59.277 58.000 -0.022 0.000 1.214 141 F CB -0.293 38.814 39.000 0.177 0.000 0.978 141 F HN -0.198 nan 8.300 nan 0.000 0.474 142 V N 1.015 120.906 119.914 -0.038 0.000 2.287 142 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 142 V C 2.606 178.608 176.094 -0.154 0.000 1.053 142 V CA 2.179 64.391 62.300 -0.147 0.000 1.027 142 V CB -0.719 30.933 31.823 -0.286 0.000 0.646 142 V HN 0.296 nan 8.190 nan 0.000 0.447 143 R N -0.948 119.473 120.500 -0.132 0.000 2.083 143 R HA -0.206 4.133 4.340 -0.002 0.000 0.237 143 R C 2.245 178.477 176.300 -0.114 0.000 1.137 143 R CA 2.130 58.169 56.100 -0.103 0.000 0.951 143 R CB -0.386 29.868 30.300 -0.076 0.000 0.851 143 R HN 0.423 nan 8.270 nan 0.000 0.434 144 M N -0.341 119.173 119.600 -0.144 0.000 2.319 144 M HA -0.046 4.433 4.480 -0.002 0.000 0.265 144 M C 1.840 178.012 176.300 -0.214 0.000 1.068 144 M CA 1.291 56.493 55.300 -0.163 0.000 1.118 144 M CB 0.187 32.686 32.600 -0.168 0.000 1.395 144 M HN 0.002 nan 8.290 nan 0.000 0.435 145 M N -0.624 118.799 119.600 -0.294 0.000 2.288 145 M HA 0.023 4.502 4.480 -0.002 0.000 0.266 145 M C 1.922 178.131 176.300 -0.152 0.000 1.072 145 M CA 1.184 56.316 55.300 -0.280 0.000 1.132 145 M CB -1.059 31.317 32.600 -0.372 0.000 1.386 145 M HN 0.339 nan 8.290 nan 0.000 0.432 146 V N -2.212 117.629 119.914 -0.123 0.000 3.647 146 V HA 0.212 4.331 4.120 -0.002 0.000 0.279 146 V C 0.600 176.654 176.094 -0.067 0.000 1.314 146 V CA 0.453 62.707 62.300 -0.076 0.000 1.125 146 V CB -0.809 30.978 31.823 -0.059 0.000 0.907 146 V HN 0.395 nan 8.190 nan 0.000 0.434 147 S N 0.000 115.653 115.700 -0.078 0.000 2.498 147 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 147 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 147 S CB 0.000 63.167 63.200 -0.054 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517