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 2cnt_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNTISILSTT DLPAAWQIEQ RAHAFPWSEK TFFGNQGERY LNLKLTADDR DATA SEQUENCE MAAFAITQVV LDEATLFNIA VDPDFQRRGL GRMLLEHLID ELETRGVVTL DATA SEQUENCE WLEVRASNAA AIALYESLGF NEATIRRNYY PTAQGHEDAI IMALPISMKL DATA SEQUENCE H 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 2.014 120.697 118.700 -0.028 0.000 2.437 2 N HA 0.493 5.232 4.740 -0.001 0.000 0.259 2 N C -1.250 174.217 175.510 -0.070 0.000 0.983 2 N CA 0.139 53.152 53.050 -0.062 0.000 0.937 2 N CB 1.527 39.973 38.487 -0.069 0.000 1.122 2 N HN 0.102 nan 8.380 nan 0.000 0.499 3 T N 2.519 117.026 114.554 -0.078 0.000 2.809 3 T HA 0.419 4.768 4.350 -0.001 0.000 0.284 3 T C 0.043 174.692 174.700 -0.085 0.000 0.992 3 T CA -0.452 61.609 62.100 -0.065 0.000 0.957 3 T CB 0.746 69.594 68.868 -0.034 0.000 0.942 3 T HN 0.251 nan 8.240 nan 0.000 0.439 4 I N 3.600 124.106 120.570 -0.107 0.000 2.331 4 I HA 0.525 4.695 4.170 -0.001 0.000 0.292 4 I C 0.588 176.696 176.117 -0.014 0.000 0.998 4 I CA -0.219 61.025 61.300 -0.095 0.000 1.267 4 I CB 1.186 39.053 38.000 -0.222 0.000 1.386 4 I HN 0.727 nan 8.210 nan 0.000 0.476 5 S N 6.201 121.906 115.700 0.009 0.000 2.671 5 S HA 0.575 5.044 4.470 -0.001 0.000 0.277 5 S C -0.593 174.036 174.600 0.048 0.000 1.165 5 S CA -1.010 57.209 58.200 0.030 0.000 0.822 5 S CB 1.481 64.695 63.200 0.023 0.000 1.150 5 S HN 0.282 nan 8.310 nan 0.000 0.479 6 I N 1.556 122.157 120.570 0.052 0.000 2.692 6 I HA 0.155 4.324 4.170 -0.001 0.000 0.284 6 I C -0.018 176.136 176.117 0.063 0.000 1.159 6 I CA -0.359 60.979 61.300 0.063 0.000 1.423 6 I CB 0.594 38.628 38.000 0.057 0.000 1.380 6 I HN 0.716 nan 8.210 nan 0.000 0.580 7 L N 7.732 129.001 121.223 0.077 0.000 2.312 7 L HA 0.165 4.504 4.340 -0.001 0.000 0.287 7 L C 0.646 177.545 176.870 0.048 0.000 1.091 7 L CA 0.253 55.134 54.840 0.067 0.000 0.846 7 L CB 0.201 42.310 42.059 0.084 0.000 1.219 7 L HN 0.730 nan 8.230 nan 0.000 0.439 8 S N 1.797 117.524 115.700 0.044 0.000 2.707 8 S HA 0.320 4.789 4.470 -0.001 0.000 0.276 8 S C 1.187 175.812 174.600 0.042 0.000 1.179 8 S CA -0.019 58.206 58.200 0.041 0.000 0.992 8 S CB 1.084 64.308 63.200 0.040 0.000 1.030 8 S HN 0.622 nan 8.310 nan 0.000 0.554 9 T N 0.913 115.494 114.554 0.045 0.000 2.699 9 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 9 T C 1.764 176.516 174.700 0.086 0.000 1.036 9 T CA 2.210 64.349 62.100 0.065 0.000 1.147 9 T CB -0.785 68.115 68.868 0.054 0.000 0.862 9 T HN 0.802 nan 8.240 nan 0.000 0.446 10 T N 0.952 115.545 114.554 0.066 0.000 3.085 10 T HA -0.051 4.298 4.350 -0.001 0.000 0.263 10 T C 1.208 175.953 174.700 0.075 0.000 1.127 10 T CA 0.558 62.699 62.100 0.069 0.000 1.103 10 T CB -0.328 68.569 68.868 0.049 0.000 0.921 10 T HN 0.280 nan 8.240 nan 0.000 0.510 11 D N 0.727 121.169 120.400 0.069 0.000 2.355 11 D HA 0.115 4.754 4.640 -0.001 0.000 0.218 11 D C 1.931 178.278 176.300 0.077 0.000 1.004 11 D CA 0.220 54.258 54.000 0.064 0.000 0.880 11 D CB 0.181 41.011 40.800 0.050 0.000 0.911 11 D HN 0.426 nan 8.370 nan 0.000 0.528 12 L N 0.850 122.144 121.223 0.118 0.000 2.056 12 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 12 L C -0.433 176.562 176.870 0.208 0.000 1.078 12 L CA 1.150 56.088 54.840 0.163 0.000 0.749 12 L CB -1.521 40.662 42.059 0.206 0.000 0.901 12 L HN -0.023 nan 8.230 nan 0.000 0.433 13 P HA -0.212 nan 4.420 nan 0.000 0.216 13 P C 1.469 178.870 177.300 0.167 0.000 1.153 13 P CA 1.931 65.183 63.100 0.254 0.000 0.858 13 P CB 0.008 31.820 31.700 0.186 0.000 0.789 14 A N -0.133 122.748 122.820 0.102 0.000 1.873 14 A HA -0.088 4.231 4.320 -0.001 0.000 0.215 14 A C 2.349 179.942 177.584 0.015 0.000 1.186 14 A CA 2.106 54.179 52.037 0.061 0.000 0.616 14 A CB -1.623 17.411 19.000 0.057 0.000 0.823 14 A HN 0.186 nan 8.150 nan 0.000 0.442 15 A N -1.186 121.614 122.820 -0.033 0.000 1.908 15 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 15 A C 2.128 179.476 177.584 -0.393 0.000 1.181 15 A CA 1.423 53.316 52.037 -0.240 0.000 0.627 15 A CB -1.039 17.706 19.000 -0.425 0.000 0.818 15 A HN 0.878 nan 8.150 nan 0.000 0.445 16 W N 0.526 121.396 121.300 -0.717 0.000 2.342 16 W HA -0.216 4.443 4.660 -0.001 0.000 0.297 16 W C 1.756 178.028 176.519 -0.411 0.000 1.213 16 W CA 1.902 58.654 57.345 -0.989 0.000 1.251 16 W CB -0.102 28.903 29.460 -0.758 0.000 1.136 16 W HN 0.392 nan 8.180 nan 0.000 0.526 17 Q N 0.541 120.173 119.800 -0.281 0.000 2.119 17 Q HA -0.150 4.189 4.340 -0.001 0.000 0.201 17 Q C 2.243 178.117 176.000 -0.210 0.000 0.972 17 Q CA 1.633 57.270 55.803 -0.277 0.000 0.847 17 Q CB -0.801 27.883 28.738 -0.089 0.000 0.903 17 Q HN 0.495 nan 8.270 nan 0.000 0.433 18 I N 0.680 121.208 120.570 -0.070 0.000 2.202 18 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 18 I C 2.396 178.554 176.117 0.069 0.000 1.091 18 I CA 1.170 62.510 61.300 0.067 0.000 1.368 18 I CB -0.324 37.837 38.000 0.267 0.000 1.058 18 I HN 0.182 nan 8.210 nan 0.000 0.410 19 E N 1.252 121.519 120.200 0.111 0.000 2.068 19 E HA -0.304 4.045 4.350 -0.001 0.000 0.207 19 E C 2.158 178.673 176.600 -0.142 0.000 1.032 19 E CA 1.921 58.365 56.400 0.073 0.000 0.839 19 E CB -0.144 29.449 29.700 -0.178 0.000 0.758 19 E HN 0.333 nan 8.360 nan 0.000 0.457 20 Q N -0.204 119.332 119.800 -0.440 0.000 2.170 20 Q HA -0.082 4.257 4.340 -0.001 0.000 0.203 20 Q C 2.329 178.201 176.000 -0.213 0.000 0.976 20 Q CA 1.469 57.030 55.803 -0.403 0.000 0.858 20 Q CB -0.188 28.209 28.738 -0.568 0.000 0.907 20 Q HN 0.348 nan 8.270 nan 0.000 0.433 21 R N -0.423 119.979 120.500 -0.163 0.000 2.140 21 R HA 0.147 4.487 4.340 -0.001 0.000 0.213 21 R C 2.109 178.345 176.300 -0.107 0.000 1.059 21 R CA 0.855 56.885 56.100 -0.116 0.000 1.000 21 R CB -0.033 30.215 30.300 -0.087 0.000 0.910 21 R HN 0.172 nan 8.270 nan 0.000 0.455 22 A N 0.530 123.289 122.820 -0.102 0.000 1.903 22 A HA 0.027 4.346 4.320 -0.001 0.000 0.213 22 A C 0.508 177.943 177.584 -0.249 0.000 1.185 22 A CA 0.545 52.474 52.037 -0.179 0.000 0.628 22 A CB -0.169 18.693 19.000 -0.230 0.000 0.830 22 A HN 0.165 nan 8.150 nan 0.000 0.446 23 H N -0.872 118.111 119.070 -0.145 0.000 2.610 23 H HA 0.401 4.957 4.556 -0.001 0.000 0.336 23 H C 1.361 176.570 175.328 -0.198 0.000 1.087 23 H CA 0.303 56.264 56.048 -0.146 0.000 1.405 23 H CB 1.512 31.196 29.762 -0.130 0.000 1.460 23 H HN 0.308 nan 8.280 nan 0.000 0.538 24 A N 3.875 126.607 122.820 -0.146 0.000 1.969 24 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 24 A C 0.378 177.518 177.584 -0.739 0.000 1.169 24 A CA 1.038 52.792 52.037 -0.472 0.000 0.635 24 A CB -0.115 18.532 19.000 -0.588 0.000 0.810 24 A HN 0.474 nan 8.150 nan 0.000 0.445 25 F N 0.900 120.865 119.950 0.025 0.000 2.531 25 F HA 0.324 4.850 4.527 -0.001 0.000 0.333 25 F C -2.335 173.456 175.800 -0.015 0.000 1.292 25 F CA -2.920 55.078 58.000 -0.003 0.000 1.184 25 F CB 0.675 39.646 39.000 -0.048 0.000 1.426 25 F HN 0.008 nan 8.300 nan 0.000 0.559 26 P HA -0.059 nan 4.420 nan 0.000 0.270 26 P C -0.088 177.324 177.300 0.187 0.000 1.223 26 P CA -0.195 62.902 63.100 -0.005 0.000 0.785 26 P CB 0.918 32.577 31.700 -0.068 0.000 0.923 27 W N 1.127 122.463 121.300 0.061 0.000 2.137 27 W HA 0.088 4.748 4.660 -0.001 0.000 0.344 27 W C 1.248 177.960 176.519 0.322 0.000 1.286 27 W CA -0.380 57.078 57.345 0.188 0.000 1.240 27 W CB -0.549 29.082 29.460 0.284 0.000 1.141 27 W HN 0.375 nan 8.180 nan 0.000 0.579 28 S N 0.375 116.355 115.700 0.466 0.000 2.589 28 S HA -0.010 4.460 4.470 -0.001 0.000 0.265 28 S C 1.110 175.957 174.600 0.412 0.000 1.342 28 S CA -0.057 58.386 58.200 0.405 0.000 1.005 28 S CB 1.112 64.429 63.200 0.195 0.000 0.909 28 S HN 0.604 nan 8.310 nan 0.000 0.555 29 E N 1.296 121.602 120.200 0.177 0.000 2.058 29 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 29 E C 1.830 178.468 176.600 0.064 0.000 0.997 29 E CA 1.446 57.707 56.400 -0.232 0.000 0.801 29 E CB -0.197 29.294 29.700 -0.348 0.000 0.746 29 E HN 0.742 nan 8.360 nan 0.000 0.450 30 K N -0.398 120.020 120.400 0.029 0.000 2.032 30 K HA -0.130 4.189 4.320 -0.001 0.000 0.209 30 K C 2.262 178.843 176.600 -0.031 0.000 1.048 30 K CA 1.931 58.218 56.287 0.001 0.000 0.927 30 K CB -0.176 32.305 32.500 -0.032 0.000 0.712 30 K HN 0.155 nan 8.250 nan 0.000 0.441 31 T N 0.925 115.441 114.554 -0.063 0.000 2.708 31 T HA -0.158 4.192 4.350 -0.001 0.000 0.266 31 T C 1.496 176.041 174.700 -0.258 0.000 1.037 31 T CA 1.285 63.213 62.100 -0.286 0.000 1.146 31 T CB -0.388 68.191 68.868 -0.482 0.000 0.865 31 T HN 0.180 nan 8.240 nan 0.000 0.435 32 F N 1.159 121.103 119.950 -0.010 0.000 2.069 32 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 32 F C 1.709 177.380 175.800 -0.216 0.000 1.113 32 F CA 1.393 59.462 58.000 0.115 0.000 1.214 32 F CB -0.461 38.660 39.000 0.201 0.000 0.978 32 F HN 0.105 nan 8.300 nan 0.000 0.474 33 F N 0.116 120.060 119.950 -0.011 0.000 2.407 33 F HA 0.061 4.588 4.527 -0.001 0.000 0.299 33 F C 2.531 178.191 175.800 -0.234 0.000 1.097 33 F CA 0.981 58.899 58.000 -0.136 0.000 1.422 33 F CB -1.138 37.800 39.000 -0.103 0.000 1.067 33 F HN 0.049 nan 8.300 nan 0.000 0.539 34 G N -0.577 108.148 108.800 -0.126 0.000 2.511 34 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.217 34 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.217 34 G C 0.669 175.340 174.900 -0.381 0.000 1.133 34 G CA 0.043 45.019 45.100 -0.206 0.000 0.792 34 G HN 0.267 nan 8.290 nan 0.000 0.539 35 N N 1.232 119.608 118.700 -0.539 0.000 3.303 35 N HA 0.242 4.982 4.740 -0.001 0.000 0.304 35 N C -0.495 174.279 175.510 -1.228 0.000 1.302 35 N CA 0.120 52.658 53.050 -0.853 0.000 1.213 35 N CB 0.352 38.541 38.487 -0.496 0.000 1.481 35 N HN 0.143 nan 8.380 nan 0.000 0.546 36 Q N -0.373 118.755 119.800 -1.120 0.000 2.534 36 Q HA 0.605 4.944 4.340 -0.001 0.000 0.290 36 Q C 0.455 176.278 176.000 -0.296 0.000 0.991 36 Q CA -0.651 54.783 55.803 -0.615 0.000 0.783 36 Q CB 1.880 30.440 28.738 -0.297 0.000 1.470 36 Q HN 0.331 nan 8.270 nan 0.000 0.406 37 G N 0.970 109.758 108.800 -0.020 0.000 2.475 37 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.223 37 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.223 37 G C -0.966 174.065 174.900 0.218 0.000 1.201 37 G CA -0.462 44.692 45.100 0.089 0.000 0.962 37 G HN 0.505 nan 8.290 nan 0.000 0.586 38 E N 1.424 121.732 120.200 0.181 0.000 2.417 38 E HA 0.478 4.828 4.350 -0.001 0.000 0.261 38 E C 1.007 177.708 176.600 0.168 0.000 1.000 38 E CA 0.623 57.112 56.400 0.147 0.000 0.919 38 E CB 0.215 29.969 29.700 0.091 0.000 0.955 38 E HN 0.647 nan 8.360 nan 0.000 0.455 39 R N 0.962 121.514 120.500 0.087 0.000 3.728 39 R HA -0.213 4.126 4.340 -0.001 0.000 0.478 39 R C -0.807 175.429 176.300 -0.107 0.000 0.932 39 R CA 0.697 56.782 56.100 -0.024 0.000 1.317 39 R CB -1.731 28.516 30.300 -0.089 0.000 1.987 39 R HN 0.496 nan 8.270 nan 0.000 0.509 40 Y N 0.824 121.170 120.300 0.076 0.000 2.341 40 Y HA 0.339 4.888 4.550 -0.001 0.000 0.340 40 Y C 0.507 176.454 175.900 0.078 0.000 0.997 40 Y CA -0.846 57.311 58.100 0.095 0.000 1.149 40 Y CB 1.123 39.637 38.460 0.090 0.000 1.171 40 Y HN 0.002 nan 8.280 nan 0.000 0.494 41 L N 5.913 127.248 121.223 0.188 0.000 2.475 41 L HA 0.418 4.757 4.340 -0.001 0.000 0.253 41 L C -1.010 175.967 176.870 0.179 0.000 1.137 41 L CA -0.361 54.565 54.840 0.145 0.000 1.058 41 L CB -0.815 41.298 42.059 0.090 0.000 1.382 41 L HN 0.491 nan 8.230 nan 0.000 0.416 42 N N 4.579 123.395 118.700 0.192 0.000 2.455 42 N HA 0.485 5.225 4.740 -0.001 0.000 0.280 42 N C -0.884 174.717 175.510 0.151 0.000 1.055 42 N CA -0.164 52.999 53.050 0.189 0.000 0.961 42 N CB 1.799 40.384 38.487 0.163 0.000 1.121 42 N HN 0.435 nan 8.380 nan 0.000 0.476 43 L N 1.346 122.670 121.223 0.168 0.000 2.342 43 L HA 0.540 4.880 4.340 -0.001 0.000 0.271 43 L C 0.351 177.315 176.870 0.158 0.000 1.008 43 L CA -0.975 53.946 54.840 0.135 0.000 0.818 43 L CB 1.827 43.953 42.059 0.112 0.000 1.296 43 L HN 0.466 nan 8.230 nan 0.000 0.427 44 K N 2.165 122.631 120.400 0.110 0.000 2.281 44 K HA 0.758 5.077 4.320 -0.001 0.000 0.242 44 K C -1.434 175.182 176.600 0.025 0.000 0.971 44 K CA -0.827 55.521 56.287 0.103 0.000 0.834 44 K CB 2.817 35.374 32.500 0.095 0.000 1.181 44 K HN 0.486 nan 8.250 nan 0.000 0.435 45 L N 1.689 122.908 121.223 -0.007 0.000 2.349 45 L HA 0.395 4.734 4.340 -0.001 0.000 0.278 45 L C -1.333 175.464 176.870 -0.121 0.000 0.996 45 L CA -0.237 54.554 54.840 -0.082 0.000 0.825 45 L CB 2.125 44.117 42.059 -0.111 0.000 1.243 45 L HN 0.826 nan 8.230 nan 0.000 0.412 46 T N 4.162 118.645 114.554 -0.118 0.000 2.758 46 T HA 0.605 4.954 4.350 -0.001 0.000 0.285 46 T C -0.166 174.440 174.700 -0.157 0.000 0.981 46 T CA -0.394 61.627 62.100 -0.132 0.000 0.965 46 T CB 1.442 70.270 68.868 -0.066 0.000 0.927 46 T HN 0.635 nan 8.240 nan 0.000 0.448 47 A N 4.242 126.919 122.820 -0.238 0.000 2.316 47 A HA 0.646 4.965 4.320 -0.001 0.000 0.324 47 A C 0.366 177.915 177.584 -0.058 0.000 1.375 47 A CA -0.554 51.377 52.037 -0.176 0.000 0.882 47 A CB -0.151 18.660 19.000 -0.316 0.000 1.152 47 A HN 0.882 nan 8.150 nan 0.000 0.512 48 D N 1.184 121.574 120.400 -0.017 0.000 4.089 48 D HA -0.227 4.413 4.640 -0.001 0.000 0.141 48 D C 0.487 176.791 176.300 0.007 0.000 0.858 48 D CA 2.034 56.042 54.000 0.014 0.000 1.094 48 D CB -0.737 40.093 40.800 0.049 0.000 0.550 48 D HN 0.708 nan 8.370 nan 0.000 0.562 49 D N 1.274 121.690 120.400 0.028 0.000 2.349 49 D HA 0.003 4.642 4.640 -0.001 0.000 0.224 49 D C 0.668 176.980 176.300 0.020 0.000 1.029 49 D CA 0.576 54.591 54.000 0.024 0.000 0.879 49 D CB 0.040 40.861 40.800 0.034 0.000 0.906 49 D HN 0.286 nan 8.370 nan 0.000 0.528 50 R N 0.063 120.565 120.500 0.003 0.000 2.561 50 R HA 0.348 4.687 4.340 -0.001 0.000 0.297 50 R C -0.607 175.632 176.300 -0.102 0.000 0.969 50 R CA -0.778 55.321 56.100 -0.000 0.000 0.879 50 R CB 1.706 32.067 30.300 0.101 0.000 1.178 50 R HN 0.017 nan 8.270 nan 0.000 0.445 51 M N 4.141 123.705 119.600 -0.060 0.000 2.268 51 M HA 0.115 4.595 4.480 -0.001 0.000 0.349 51 M C 0.043 176.229 176.300 -0.189 0.000 1.485 51 M CA 0.567 55.817 55.300 -0.085 0.000 1.094 51 M CB 1.097 33.702 32.600 0.008 0.000 1.843 51 M HN 0.893 nan 8.290 nan 0.000 0.460 52 A N 4.416 127.018 122.820 -0.364 0.000 2.085 52 A HA 0.647 4.967 4.320 -0.001 0.000 0.208 52 A C 0.534 178.014 177.584 -0.173 0.000 1.191 52 A CA 0.766 52.444 52.037 -0.598 0.000 0.799 52 A CB 0.260 18.601 19.000 -1.098 0.000 0.877 52 A HN 0.892 nan 8.150 nan 0.000 0.473 53 A N -1.084 121.693 122.820 -0.071 0.000 2.610 53 A HA 0.692 5.011 4.320 -0.001 0.000 0.291 53 A C -1.057 176.602 177.584 0.125 0.000 1.086 53 A CA -0.313 51.712 52.037 -0.020 0.000 0.677 53 A CB 0.521 19.467 19.000 -0.089 0.000 1.278 53 A HN 1.315 nan 8.150 nan 0.000 0.414 54 F N -1.684 118.278 119.950 0.019 0.000 2.686 54 F HA 0.930 5.456 4.527 -0.001 0.000 0.311 54 F C -0.482 175.359 175.800 0.069 0.000 1.128 54 F CA -0.668 57.363 58.000 0.051 0.000 0.946 54 F CB 1.387 40.444 39.000 0.095 0.000 1.336 54 F HN 1.358 nan 8.300 nan 0.000 0.457 55 A N 2.616 125.570 122.820 0.223 0.000 2.455 55 A HA 0.801 5.121 4.320 -0.001 0.000 0.300 55 A C -1.957 175.805 177.584 0.297 0.000 1.040 55 A CA -0.648 51.473 52.037 0.141 0.000 0.697 55 A CB 1.324 20.375 19.000 0.085 0.000 1.265 55 A HN 0.646 nan 8.150 nan 0.000 0.407 56 I N 1.977 122.742 120.570 0.325 0.000 2.389 56 I HA 0.604 4.773 4.170 -0.001 0.000 0.288 56 I C -0.213 176.147 176.117 0.406 0.000 0.999 56 I CA -0.119 61.433 61.300 0.420 0.000 1.129 56 I CB 0.982 39.311 38.000 0.549 0.000 1.288 56 I HN 0.585 nan 8.210 nan 0.000 0.444 57 T N 5.848 120.624 114.554 0.371 0.000 2.991 57 T HA 0.319 4.668 4.350 -0.001 0.000 0.303 57 T C -0.552 174.212 174.700 0.107 0.000 1.015 57 T CA -0.591 61.610 62.100 0.169 0.000 1.007 57 T CB 2.277 71.203 68.868 0.098 0.000 1.034 57 T HN 0.535 nan 8.240 nan 0.000 0.446 58 Q N 2.540 122.281 119.800 -0.099 0.000 2.307 58 Q HA 0.646 4.985 4.340 -0.001 0.000 0.262 58 Q C -1.269 174.630 176.000 -0.170 0.000 0.961 58 Q CA -0.664 54.959 55.803 -0.300 0.000 0.882 58 Q CB 1.144 29.724 28.738 -0.264 0.000 1.264 58 Q HN 0.480 nan 8.270 nan 0.000 0.446 59 V N 4.534 124.369 119.914 -0.131 0.000 2.370 59 V HA 0.396 4.515 4.120 -0.001 0.000 0.283 59 V C -0.556 175.508 176.094 -0.049 0.000 1.023 59 V CA -0.622 61.643 62.300 -0.059 0.000 0.857 59 V CB 1.542 33.351 31.823 -0.025 0.000 0.985 59 V HN 0.569 nan 8.190 nan 0.000 0.443 60 V N 6.767 126.667 119.914 -0.023 0.000 2.380 60 V HA 0.514 4.634 4.120 -0.001 0.000 0.286 60 V C 0.415 176.514 176.094 0.008 0.000 1.015 60 V CA -0.400 61.894 62.300 -0.010 0.000 0.834 60 V CB 0.786 32.603 31.823 -0.010 0.000 1.009 60 V HN 0.870 nan 8.190 nan 0.000 0.428 61 L N 2.334 123.562 121.223 0.008 0.000 6.267 61 L HA -0.268 4.071 4.340 -0.001 0.000 0.053 61 L C 1.044 177.925 176.870 0.019 0.000 2.435 61 L CA 1.603 56.451 54.840 0.014 0.000 1.548 61 L CB -0.808 41.262 42.059 0.017 0.000 2.870 61 L HN 0.885 nan 8.230 nan 0.000 1.048 62 D N -0.134 120.282 120.400 0.026 0.000 2.491 62 D HA 0.248 4.888 4.640 -0.001 0.000 0.228 62 D C -0.037 176.286 176.300 0.038 0.000 1.183 62 D CA 0.091 54.106 54.000 0.026 0.000 0.827 62 D CB 0.165 40.978 40.800 0.021 0.000 0.989 62 D HN 0.562 nan 8.370 nan 0.000 0.494 63 E N -0.458 119.776 120.200 0.057 0.000 2.343 63 E HA 0.748 5.097 4.350 -0.001 0.000 0.270 63 E C -1.239 175.409 176.600 0.080 0.000 0.895 63 E CA -1.320 55.142 56.400 0.103 0.000 0.767 63 E CB 2.407 32.233 29.700 0.211 0.000 1.248 63 E HN 0.153 nan 8.360 nan 0.000 0.440 64 A N 0.943 123.822 122.820 0.098 0.000 2.515 64 A HA 0.774 5.094 4.320 -0.001 0.000 0.296 64 A C -1.019 176.602 177.584 0.061 0.000 1.094 64 A CA -0.612 51.446 52.037 0.035 0.000 0.718 64 A CB 2.059 21.059 19.000 -0.000 0.000 1.307 64 A HN 0.420 nan 8.150 nan 0.000 0.408 65 T N 1.615 116.092 114.554 -0.128 0.000 2.840 65 T HA 0.424 4.774 4.350 -0.001 0.000 0.287 65 T C -0.763 173.683 174.700 -0.424 0.000 0.991 65 T CA -0.251 61.685 62.100 -0.273 0.000 0.964 65 T CB 0.968 69.487 68.868 -0.581 0.000 0.954 65 T HN 0.636 nan 8.240 nan 0.000 0.438 66 L N 4.233 125.344 121.223 -0.187 0.000 2.456 66 L HA 0.349 4.688 4.340 -0.001 0.000 0.277 66 L C -0.011 176.819 176.870 -0.067 0.000 1.124 66 L CA 0.139 54.920 54.840 -0.098 0.000 0.880 66 L CB -0.456 41.576 42.059 -0.044 0.000 1.192 66 L HN 0.605 nan 8.230 nan 0.000 0.463 67 F N 2.527 122.629 119.950 0.254 0.000 2.569 67 F HA 0.259 4.785 4.527 -0.001 0.000 0.295 67 F C 0.911 176.895 175.800 0.308 0.000 1.115 67 F CA -0.047 58.182 58.000 0.381 0.000 1.450 67 F CB -0.010 39.339 39.000 0.581 0.000 1.107 67 F HN 0.566 nan 8.300 nan 0.000 0.563 68 N N -0.105 118.784 118.700 0.315 0.000 2.718 68 N HA 0.202 4.941 4.740 -0.001 0.000 0.260 68 N C -1.952 173.564 175.510 0.011 0.000 1.089 68 N CA -0.252 52.834 53.050 0.060 0.000 1.021 68 N CB 1.455 39.827 38.487 -0.191 0.000 1.618 68 N HN 0.012 nan 8.380 nan 0.000 0.554 69 I N 2.376 122.918 120.570 -0.047 0.000 2.436 69 I HA 0.851 5.020 4.170 -0.001 0.000 0.289 69 I C -1.073 174.829 176.117 -0.357 0.000 1.010 69 I CA -0.358 60.830 61.300 -0.188 0.000 1.098 69 I CB 1.520 39.500 38.000 -0.033 0.000 1.266 69 I HN 0.603 nan 8.210 nan 0.000 0.434 70 A N 6.780 129.199 122.820 -0.668 0.000 2.398 70 A HA 0.795 5.115 4.320 -0.001 0.000 0.301 70 A C -1.682 175.658 177.584 -0.407 0.000 1.041 70 A CA -0.542 51.138 52.037 -0.594 0.000 0.711 70 A CB 1.599 20.257 19.000 -0.570 0.000 1.240 70 A HN 0.456 nan 8.150 nan 0.000 0.420 71 V N 2.536 122.304 119.914 -0.243 0.000 2.495 71 V HA 0.290 4.410 4.120 -0.001 0.000 0.298 71 V C 0.057 176.124 176.094 -0.045 0.000 1.031 71 V CA -0.796 61.439 62.300 -0.108 0.000 0.871 71 V CB 1.754 33.533 31.823 -0.073 0.000 0.988 71 V HN 0.980 nan 8.190 nan 0.000 0.432 72 D N 5.528 125.966 120.400 0.063 0.000 2.455 72 D HA 0.064 4.704 4.640 -0.001 0.000 0.241 72 D C -1.583 174.760 176.300 0.072 0.000 1.138 72 D CA -1.121 52.941 54.000 0.104 0.000 0.877 72 D CB 2.098 43.041 40.800 0.239 0.000 1.187 72 D HN 0.229 nan 8.370 nan 0.000 0.451 73 P HA -0.160 nan 4.420 nan 0.000 0.217 73 P C 0.468 177.728 177.300 -0.068 0.000 1.148 73 P CA 1.064 64.136 63.100 -0.047 0.000 0.834 73 P CB 0.246 31.906 31.700 -0.066 0.000 0.783 74 D N -2.429 117.912 120.400 -0.097 0.000 2.312 74 D HA -0.041 4.598 4.640 -0.001 0.000 0.211 74 D C 0.962 176.987 176.300 -0.458 0.000 0.964 74 D CA 0.920 54.746 54.000 -0.290 0.000 0.877 74 D CB -0.418 40.139 40.800 -0.406 0.000 0.924 74 D HN 0.270 nan 8.370 nan 0.000 0.515 75 F N 0.403 120.328 119.950 -0.041 0.000 2.682 75 F HA 0.244 4.771 4.527 -0.001 0.000 0.308 75 F C 1.044 176.815 175.800 -0.048 0.000 1.093 75 F CA -0.394 57.583 58.000 -0.038 0.000 1.244 75 F CB 0.219 39.201 39.000 -0.031 0.000 1.052 75 F HN -0.309 nan 8.300 nan 0.000 0.573 76 Q N 0.393 120.228 119.800 0.058 0.000 2.443 76 Q HA 0.291 4.631 4.340 -0.001 0.000 0.232 76 Q C 0.373 176.370 176.000 -0.006 0.000 1.026 76 Q CA -0.435 55.373 55.803 0.008 0.000 0.924 76 Q CB 0.390 29.106 28.738 -0.036 0.000 1.256 76 Q HN 0.141 nan 8.270 nan 0.000 0.519 77 R N 0.549 121.038 120.500 -0.019 0.000 3.416 77 R HA -0.247 4.092 4.340 -0.001 0.000 0.263 77 R C -0.086 176.213 176.300 -0.003 0.000 1.053 77 R CA 0.622 56.711 56.100 -0.019 0.000 0.705 77 R CB -1.203 29.079 30.300 -0.029 0.000 1.124 77 R HN 0.531 nan 8.270 nan 0.000 0.444 78 R N -0.749 119.759 120.500 0.014 0.000 2.549 78 R HA 0.155 4.494 4.340 -0.001 0.000 0.344 78 R C 1.134 177.448 176.300 0.023 0.000 0.979 78 R CA 0.562 56.678 56.100 0.027 0.000 1.140 78 R CB 1.300 31.637 30.300 0.060 0.000 1.377 78 R HN 0.441 nan 8.270 nan 0.000 0.541 79 G N 0.920 109.727 108.800 0.012 0.000 2.148 79 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.254 79 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.254 79 G C 0.704 175.610 174.900 0.009 0.000 0.981 79 G CA 0.388 45.494 45.100 0.010 0.000 0.670 79 G HN 0.259 nan 8.290 nan 0.000 0.528 80 L N 0.052 121.278 121.223 0.004 0.000 2.072 80 L HA 0.119 4.458 4.340 -0.001 0.000 0.205 80 L C 3.083 179.938 176.870 -0.025 0.000 1.079 80 L CA 1.594 56.424 54.840 -0.016 0.000 0.752 80 L CB -0.796 41.251 42.059 -0.021 0.000 0.906 80 L HN 0.315 nan 8.230 nan 0.000 0.436 81 G N 0.032 108.816 108.800 -0.027 0.000 2.418 81 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.217 81 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.217 81 G C 1.746 176.651 174.900 0.008 0.000 1.158 81 G CA 0.712 45.793 45.100 -0.032 0.000 0.771 81 G HN 0.252 nan 8.290 nan 0.000 0.545 82 R N -0.273 120.237 120.500 0.018 0.000 2.073 82 R HA -0.017 4.323 4.340 -0.001 0.000 0.234 82 R C 2.500 178.844 176.300 0.074 0.000 1.134 82 R CA 1.718 57.848 56.100 0.051 0.000 0.952 82 R CB -0.399 29.926 30.300 0.042 0.000 0.850 82 R HN 0.402 nan 8.270 nan 0.000 0.433 83 M N 0.560 120.194 119.600 0.056 0.000 2.082 83 M HA -0.213 4.267 4.480 -0.001 0.000 0.258 83 M C 2.085 178.443 176.300 0.098 0.000 1.069 83 M CA 1.661 57.009 55.300 0.081 0.000 1.102 83 M CB -0.168 32.438 32.600 0.010 0.000 1.336 83 M HN 0.340 nan 8.290 nan 0.000 0.404 84 L N 0.522 121.759 121.223 0.024 0.000 2.046 84 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 84 L C 2.000 178.935 176.870 0.108 0.000 1.077 84 L CA 1.555 56.411 54.840 0.027 0.000 0.747 84 L CB -0.819 41.235 42.059 -0.008 0.000 0.896 84 L HN 0.310 nan 8.230 nan 0.000 0.432 85 L N -0.324 120.966 121.223 0.112 0.000 2.056 85 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 85 L C 2.504 179.458 176.870 0.141 0.000 1.078 85 L CA 1.615 56.540 54.840 0.141 0.000 0.749 85 L CB -0.861 41.301 42.059 0.172 0.000 0.901 85 L HN 0.374 nan 8.230 nan 0.000 0.433 86 E N -1.601 118.685 120.200 0.142 0.000 2.085 86 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 86 E C 2.081 178.728 176.600 0.077 0.000 0.994 86 E CA 1.431 57.893 56.400 0.103 0.000 0.801 86 E CB -0.151 29.611 29.700 0.103 0.000 0.743 86 E HN 0.559 nan 8.360 nan 0.000 0.453 87 H N 0.102 119.189 119.070 0.028 0.000 2.326 87 H HA -0.104 4.451 4.556 -0.001 0.000 0.301 87 H C 1.923 177.266 175.328 0.025 0.000 1.081 87 H CA 1.188 57.250 56.048 0.023 0.000 1.334 87 H CB -0.285 29.491 29.762 0.022 0.000 1.385 87 H HN 0.048 nan 8.280 nan 0.000 0.504 88 L N 0.594 121.910 121.223 0.156 0.000 1.997 88 L HA -0.193 4.146 4.340 -0.001 0.000 0.216 88 L C 2.022 178.925 176.870 0.055 0.000 1.074 88 L CA 1.670 56.571 54.840 0.101 0.000 0.763 88 L CB -0.777 41.346 42.059 0.107 0.000 0.890 88 L HN 0.303 nan 8.230 nan 0.000 0.434 89 I N -0.576 120.020 120.570 0.043 0.000 2.226 89 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 89 I C 2.103 178.207 176.117 -0.022 0.000 1.100 89 I CA 1.393 62.692 61.300 -0.002 0.000 1.374 89 I CB -0.587 37.402 38.000 -0.018 0.000 1.057 89 I HN 0.308 nan 8.210 nan 0.000 0.413 90 D N 0.468 120.850 120.400 -0.030 0.000 2.097 90 D HA -0.219 4.420 4.640 -0.001 0.000 0.195 90 D C 2.044 178.321 176.300 -0.039 0.000 0.989 90 D CA 1.235 55.206 54.000 -0.049 0.000 0.827 90 D CB -0.204 40.536 40.800 -0.099 0.000 0.966 90 D HN 0.269 nan 8.370 nan 0.000 0.456 91 E N 0.667 120.855 120.200 -0.020 0.000 2.085 91 E HA -0.131 4.218 4.350 -0.001 0.000 0.194 91 E C 2.227 178.819 176.600 -0.013 0.000 0.994 91 E CA 0.822 57.216 56.400 -0.010 0.000 0.801 91 E CB -0.390 29.324 29.700 0.024 0.000 0.743 91 E HN 0.256 nan 8.360 nan 0.000 0.453 92 L N 0.395 121.615 121.223 -0.005 0.000 2.056 92 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 92 L C 2.550 179.413 176.870 -0.012 0.000 1.078 92 L CA 1.569 56.404 54.840 -0.008 0.000 0.749 92 L CB -0.690 41.362 42.059 -0.012 0.000 0.901 92 L HN 0.240 nan 8.230 nan 0.000 0.433 93 E N 0.526 120.718 120.200 -0.012 0.000 2.110 93 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 93 E C 1.897 178.521 176.600 0.039 0.000 0.988 93 E CA 2.069 58.478 56.400 0.016 0.000 0.804 93 E CB -0.832 28.882 29.700 0.023 0.000 0.745 93 E HN 0.492 nan 8.360 nan 0.000 0.458 94 T N -1.914 112.610 114.554 -0.049 0.000 2.962 94 T HA -0.049 4.300 4.350 -0.001 0.000 0.270 94 T C 1.800 176.442 174.700 -0.097 0.000 1.088 94 T CA 0.960 62.938 62.100 -0.203 0.000 1.127 94 T CB -0.277 68.431 68.868 -0.266 0.000 0.883 94 T HN 0.190 nan 8.240 nan 0.000 0.493 95 R N 0.605 121.084 120.500 -0.034 0.000 2.310 95 R HA 0.331 4.671 4.340 -0.001 0.000 0.202 95 R C 1.737 178.045 176.300 0.014 0.000 0.933 95 R CA 0.369 56.463 56.100 -0.010 0.000 1.054 95 R CB -0.075 30.222 30.300 -0.006 0.000 0.985 95 R HN 0.579 nan 8.270 nan 0.000 0.489 96 G N 0.885 109.706 108.800 0.035 0.000 2.143 96 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.248 96 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.248 96 G C 0.123 175.034 174.900 0.018 0.000 0.991 96 G CA 0.033 45.157 45.100 0.041 0.000 0.689 96 G HN 0.151 nan 8.290 nan 0.000 0.522 97 V N 1.178 121.097 119.914 0.007 0.000 2.470 97 V HA 0.320 4.439 4.120 -0.001 0.000 0.276 97 V C 1.782 177.860 176.094 -0.026 0.000 1.040 97 V CA 0.408 62.706 62.300 -0.005 0.000 1.008 97 V CB 1.382 33.201 31.823 -0.008 0.000 0.990 97 V HN 0.907 nan 8.190 nan 0.000 0.477 98 V N 1.927 121.822 119.914 -0.032 0.000 3.565 98 V HA 0.317 4.437 4.120 -0.001 0.000 0.260 98 V C 0.639 176.662 176.094 -0.119 0.000 1.231 98 V CA 0.576 62.840 62.300 -0.061 0.000 1.100 98 V CB 0.359 32.159 31.823 -0.039 0.000 0.807 98 V HN 0.775 nan 8.190 nan 0.000 0.454 99 T N 2.463 116.940 114.554 -0.128 0.000 2.952 99 T HA 0.676 5.025 4.350 -0.001 0.000 0.305 99 T C -1.431 173.114 174.700 -0.259 0.000 1.064 99 T CA -0.141 61.789 62.100 -0.282 0.000 1.008 99 T CB 2.362 71.020 68.868 -0.349 0.000 1.078 99 T HN 0.260 nan 8.240 nan 0.000 0.459 100 L N 3.208 124.218 121.223 -0.354 0.000 2.325 100 L HA 0.751 5.091 4.340 -0.001 0.000 0.281 100 L C -1.780 175.007 176.870 -0.139 0.000 1.004 100 L CA -0.555 54.188 54.840 -0.161 0.000 0.823 100 L CB 0.602 42.607 42.059 -0.091 0.000 1.236 100 L HN 0.703 nan 8.230 nan 0.000 0.415 101 W N 6.123 127.446 121.300 0.037 0.000 2.516 101 W HA 0.692 5.352 4.660 -0.001 0.000 0.343 101 W C -0.609 175.901 176.519 -0.016 0.000 1.094 101 W CA -0.456 56.914 57.345 0.042 0.000 1.250 101 W CB 1.608 31.052 29.460 -0.026 0.000 1.308 101 W HN 0.512 nan 8.180 nan 0.000 0.588 102 L N -1.109 120.244 121.223 0.216 0.000 2.630 102 L HA 0.699 5.039 4.340 -0.001 0.000 0.258 102 L C -1.194 175.727 176.870 0.086 0.000 1.072 102 L CA -1.422 53.424 54.840 0.011 0.000 0.885 102 L CB 1.908 43.747 42.059 -0.367 0.000 1.502 102 L HN 0.412 nan 8.230 nan 0.000 0.406 103 E N -0.106 120.165 120.200 0.118 0.000 2.272 103 E HA 0.766 5.115 4.350 -0.001 0.000 0.269 103 E C -2.010 174.748 176.600 0.263 0.000 0.877 103 E CA -0.865 55.658 56.400 0.205 0.000 0.755 103 E CB 2.935 32.814 29.700 0.298 0.000 1.192 103 E HN 0.694 nan 8.360 nan 0.000 0.422 104 V N 4.596 124.688 119.914 0.297 0.000 2.851 104 V HA 0.410 4.530 4.120 -0.001 0.000 0.307 104 V C -0.996 175.330 176.094 0.386 0.000 1.129 104 V CA -0.809 61.690 62.300 0.331 0.000 0.932 104 V CB 1.881 33.910 31.823 0.343 0.000 1.024 104 V HN 0.777 nan 8.190 nan 0.000 0.426 105 R N 5.342 126.099 120.500 0.427 0.000 2.570 105 R HA 0.428 4.767 4.340 -0.001 0.000 0.277 105 R C 1.069 177.519 176.300 0.250 0.000 1.039 105 R CA 0.592 56.947 56.100 0.425 0.000 1.065 105 R CB 0.857 31.340 30.300 0.304 0.000 0.964 105 R HN 0.919 nan 8.270 nan 0.000 0.428 106 A N 2.778 125.722 122.820 0.207 0.000 2.032 106 A HA -0.216 4.103 4.320 -0.001 0.000 0.221 106 A C 2.007 179.660 177.584 0.114 0.000 1.165 106 A CA 1.830 53.950 52.037 0.139 0.000 0.645 106 A CB -0.566 18.502 19.000 0.112 0.000 0.807 106 A HN 0.940 nan 8.150 nan 0.000 0.453 107 S N -0.889 114.888 115.700 0.128 0.000 2.575 107 S HA 0.059 4.528 4.470 -0.001 0.000 0.215 107 S C 0.644 175.295 174.600 0.084 0.000 0.966 107 S CA 0.051 58.312 58.200 0.102 0.000 0.911 107 S CB -0.377 62.893 63.200 0.117 0.000 0.780 107 S HN 0.399 nan 8.310 nan 0.000 0.514 108 N N 2.190 120.943 118.700 0.090 0.000 2.895 108 N HA 0.405 5.145 4.740 -0.001 0.000 0.277 108 N C 1.025 176.531 175.510 -0.008 0.000 1.185 108 N CA 0.279 53.355 53.050 0.044 0.000 1.106 108 N CB 0.445 38.969 38.487 0.062 0.000 1.422 108 N HN 0.429 nan 8.380 nan 0.000 0.521 109 A N 2.395 125.207 122.820 -0.013 0.000 1.933 109 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 109 A C 2.166 179.707 177.584 -0.073 0.000 1.175 109 A CA 1.646 53.666 52.037 -0.029 0.000 0.628 109 A CB -0.522 18.469 19.000 -0.015 0.000 0.814 109 A HN 0.578 nan 8.150 nan 0.000 0.444 110 A N 0.028 122.792 122.820 -0.094 0.000 1.858 110 A HA 0.126 4.446 4.320 -0.001 0.000 0.216 110 A C 2.543 179.986 177.584 -0.234 0.000 1.190 110 A CA 2.282 54.237 52.037 -0.136 0.000 0.617 110 A CB -1.138 17.785 19.000 -0.128 0.000 0.827 110 A HN 1.057 nan 8.150 nan 0.000 0.443 111 A N -0.166 122.471 122.820 -0.305 0.000 1.877 111 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 111 A C 2.137 179.228 177.584 -0.822 0.000 1.186 111 A CA 1.557 53.211 52.037 -0.639 0.000 0.620 111 A CB -0.685 18.021 19.000 -0.489 0.000 0.822 111 A HN 0.493 nan 8.150 nan 0.000 0.443 112 I N -0.176 120.191 120.570 -0.338 0.000 2.208 112 I HA -0.329 3.841 4.170 -0.001 0.000 0.245 112 I C 2.941 178.999 176.117 -0.098 0.000 1.097 112 I CA 1.203 62.435 61.300 -0.114 0.000 1.363 112 I CB -0.276 37.729 38.000 0.009 0.000 1.051 112 I HN 0.377 nan 8.210 nan 0.000 0.413 113 A N 0.470 123.218 122.820 -0.120 0.000 1.898 113 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 113 A C 2.223 179.766 177.584 -0.068 0.000 1.181 113 A CA 1.287 53.286 52.037 -0.064 0.000 0.620 113 A CB -0.786 18.180 19.000 -0.056 0.000 0.819 113 A HN 0.367 nan 8.150 nan 0.000 0.442 114 L N -0.915 120.207 121.223 -0.169 0.000 1.990 114 L HA -0.219 4.120 4.340 -0.001 0.000 0.213 114 L C 2.322 179.213 176.870 0.034 0.000 1.072 114 L CA 2.164 56.924 54.840 -0.133 0.000 0.755 114 L CB -1.044 40.855 42.059 -0.267 0.000 0.889 114 L HN 0.482 nan 8.230 nan 0.000 0.432 115 Y N 0.459 120.751 120.300 -0.014 0.000 2.145 115 Y HA -0.169 4.381 4.550 -0.001 0.000 0.286 115 Y C 2.640 178.666 175.900 0.211 0.000 1.145 115 Y CA 1.367 59.473 58.100 0.009 0.000 1.148 115 Y CB -1.058 37.234 38.460 -0.281 0.000 0.981 115 Y HN 0.386 nan 8.280 nan 0.000 0.507 116 E N -0.228 120.130 120.200 0.263 0.000 2.110 116 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 116 E C 2.279 178.967 176.600 0.146 0.000 0.988 116 E CA 1.553 58.067 56.400 0.191 0.000 0.804 116 E CB -0.258 29.510 29.700 0.114 0.000 0.745 116 E HN 0.480 nan 8.360 nan 0.000 0.458 117 S N 0.572 116.345 115.700 0.122 0.000 2.453 117 S HA -0.037 4.433 4.470 -0.001 0.000 0.231 117 S C 1.894 176.552 174.600 0.096 0.000 1.005 117 S CA 0.497 58.748 58.200 0.085 0.000 0.949 117 S CB -0.164 63.070 63.200 0.056 0.000 0.774 117 S HN 0.174 nan 8.310 nan 0.000 0.510 118 L N 0.472 121.792 121.223 0.163 0.000 2.509 118 L HA 0.336 4.675 4.340 -0.001 0.000 0.222 118 L C 1.878 178.775 176.870 0.046 0.000 1.123 118 L CA 0.507 55.431 54.840 0.141 0.000 0.856 118 L CB -0.304 41.918 42.059 0.272 0.000 0.985 118 L HN 0.625 nan 8.230 nan 0.000 0.456 119 G N -0.684 108.160 108.800 0.073 0.000 2.168 119 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.197 119 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.197 119 G C 0.079 174.936 174.900 -0.071 0.000 0.997 119 G CA -0.718 44.368 45.100 -0.023 0.000 0.658 119 G HN 0.083 nan 8.290 nan 0.000 0.513 120 F N 1.845 121.788 119.950 -0.013 0.000 2.572 120 F HA 0.383 4.910 4.527 -0.001 0.000 0.370 120 F C 0.920 176.707 175.800 -0.022 0.000 1.103 120 F CA 0.132 58.108 58.000 -0.041 0.000 1.286 120 F CB 0.565 39.554 39.000 -0.019 0.000 1.105 120 F HN 0.006 nan 8.300 nan 0.000 0.583 121 N N 1.826 120.599 118.700 0.121 0.000 2.335 121 N HA 0.131 4.870 4.740 -0.001 0.000 0.304 121 N C -0.933 174.631 175.510 0.091 0.000 1.135 121 N CA -0.834 52.261 53.050 0.075 0.000 0.817 121 N CB 1.636 40.123 38.487 0.001 0.000 1.294 121 N HN 0.595 nan 8.380 nan 0.000 0.497 122 E N 0.629 120.880 120.200 0.085 0.000 2.324 122 E HA 0.253 4.603 4.350 -0.001 0.000 0.271 122 E C 0.048 176.696 176.600 0.081 0.000 1.028 122 E CA -0.263 56.191 56.400 0.089 0.000 0.890 122 E CB 0.675 30.421 29.700 0.075 0.000 1.004 122 E HN 0.672 nan 8.360 nan 0.000 0.431 123 A N 3.975 126.865 122.820 0.117 0.000 1.942 123 A HA 0.131 4.450 4.320 -0.001 0.000 0.209 123 A C 0.978 178.626 177.584 0.106 0.000 1.214 123 A CA 1.015 53.139 52.037 0.144 0.000 0.686 123 A CB 0.542 19.728 19.000 0.309 0.000 0.871 123 A HN 0.621 nan 8.150 nan 0.000 0.460 124 T N -1.662 112.944 114.554 0.087 0.000 2.775 124 T HA 0.525 4.874 4.350 -0.001 0.000 0.320 124 T C -2.118 172.592 174.700 0.017 0.000 1.597 124 T CA -0.456 61.667 62.100 0.039 0.000 1.022 124 T CB 0.751 69.629 68.868 0.017 0.000 1.485 124 T HN 0.180 nan 8.240 nan 0.000 0.494 125 I N 2.601 123.167 120.570 -0.007 0.000 2.436 125 I HA 0.504 4.674 4.170 -0.001 0.000 0.289 125 I C 0.064 176.144 176.117 -0.063 0.000 1.010 125 I CA -0.826 60.463 61.300 -0.019 0.000 1.098 125 I CB 1.886 39.890 38.000 0.007 0.000 1.266 125 I HN 0.422 nan 8.210 nan 0.000 0.434 126 R N 6.004 126.430 120.500 -0.122 0.000 2.230 126 R HA 0.362 4.702 4.340 -0.001 0.000 0.337 126 R C -0.497 175.769 176.300 -0.058 0.000 1.063 126 R CA -0.922 55.080 56.100 -0.163 0.000 0.935 126 R CB 0.610 30.645 30.300 -0.442 0.000 1.121 126 R HN 0.388 nan 8.270 nan 0.000 0.486 127 R N 2.620 123.108 120.500 -0.018 0.000 2.522 127 R HA -0.039 4.301 4.340 -0.001 0.000 0.284 127 R C 0.349 176.675 176.300 0.043 0.000 1.032 127 R CA 0.066 56.175 56.100 0.015 0.000 1.049 127 R CB 0.012 30.317 30.300 0.008 0.000 0.956 127 R HN 0.673 nan 8.270 nan 0.000 0.422 128 N N 1.468 120.209 118.700 0.067 0.000 2.735 128 N HA -0.274 4.465 4.740 -0.001 0.000 0.248 128 N C 0.386 175.981 175.510 0.141 0.000 1.083 128 N CA 0.862 53.972 53.050 0.100 0.000 0.703 128 N CB -1.210 37.285 38.487 0.014 0.000 1.005 128 N HN 0.667 nan 8.380 nan 0.000 0.550 129 Y N 0.131 120.389 120.300 -0.069 0.000 2.286 129 Y HA 0.018 4.567 4.550 -0.001 0.000 0.293 129 Y C 0.307 176.171 175.900 -0.061 0.000 1.124 129 Y CA 1.145 59.154 58.100 -0.152 0.000 1.178 129 Y CB 0.156 38.395 38.460 -0.369 0.000 1.010 129 Y HN 0.126 nan 8.280 nan 0.000 0.536 130 Y N 3.365 123.655 120.300 -0.018 0.000 2.383 130 Y HA 0.337 4.886 4.550 -0.001 0.000 0.344 130 Y C -2.242 173.546 175.900 -0.187 0.000 0.986 130 Y CA -4.081 53.911 58.100 -0.181 0.000 1.175 130 Y CB 0.023 38.372 38.460 -0.185 0.000 1.152 130 Y HN 0.032 nan 8.280 nan 0.000 0.511 131 P HA 0.207 nan 4.420 nan 0.000 0.286 131 P C -0.282 176.838 177.300 -0.299 0.000 1.269 131 P CA -0.227 62.605 63.100 -0.447 0.000 0.787 131 P CB 1.581 33.097 31.700 -0.306 0.000 0.920 132 T N -1.368 113.012 114.554 -0.289 0.000 2.864 132 T HA 0.597 4.947 4.350 -0.001 0.000 0.289 132 T C 1.266 175.935 174.700 -0.053 0.000 1.082 132 T CA -0.278 61.746 62.100 -0.127 0.000 1.009 132 T CB 1.133 69.950 68.868 -0.084 0.000 1.234 132 T HN 0.162 nan 8.240 nan 0.000 0.526 133 A N 0.246 123.093 122.820 0.044 0.000 1.948 133 A HA -0.102 4.218 4.320 -0.001 0.000 0.220 133 A C 1.952 179.554 177.584 0.029 0.000 1.177 133 A CA 1.795 53.856 52.037 0.040 0.000 0.636 133 A CB -1.055 17.985 19.000 0.067 0.000 0.815 133 A HN 0.803 nan 8.150 nan 0.000 0.449 134 Q N -1.315 118.513 119.800 0.047 0.000 2.212 134 Q HA 0.439 4.778 4.340 -0.001 0.000 0.213 134 Q C 0.603 176.622 176.000 0.031 0.000 0.874 134 Q CA 0.613 56.442 55.803 0.044 0.000 0.965 134 Q CB 0.428 29.206 28.738 0.066 0.000 1.074 134 Q HN 0.878 nan 8.270 nan 0.000 0.473 135 G N -0.637 108.156 108.800 -0.012 0.000 2.342 135 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.220 135 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.220 135 G C -1.287 173.542 174.900 -0.118 0.000 1.243 135 G CA -1.032 44.063 45.100 -0.009 0.000 1.083 135 G HN 0.208 nan 8.290 nan 0.000 0.500 136 H N 0.756 119.844 119.070 0.031 0.000 2.499 136 H HA 0.687 5.243 4.556 -0.001 0.000 0.340 136 H C -0.277 175.080 175.328 0.047 0.000 1.148 136 H CA 0.075 56.140 56.048 0.029 0.000 1.215 136 H CB 2.049 31.823 29.762 0.020 0.000 1.529 136 H HN 0.672 nan 8.280 nan 0.000 0.510 137 E N 1.534 121.836 120.200 0.170 0.000 2.293 137 E HA 0.171 4.521 4.350 -0.001 0.000 0.270 137 E C -1.235 175.458 176.600 0.155 0.000 0.879 137 E CA -0.898 55.597 56.400 0.159 0.000 0.756 137 E CB 1.437 31.230 29.700 0.155 0.000 1.208 137 E HN 0.441 nan 8.360 nan 0.000 0.428 138 D N 1.677 122.151 120.400 0.123 0.000 2.414 138 D HA 0.325 4.964 4.640 -0.001 0.000 0.242 138 D C -0.744 175.598 176.300 0.069 0.000 1.129 138 D CA 0.254 54.298 54.000 0.074 0.000 0.885 138 D CB 1.324 42.164 40.800 0.068 0.000 1.198 138 D HN 0.433 nan 8.370 nan 0.000 0.437 139 A N 2.383 125.168 122.820 -0.058 0.000 2.318 139 A HA 0.593 4.912 4.320 -0.001 0.000 0.324 139 A C -0.198 177.387 177.584 0.003 0.000 1.170 139 A CA -0.701 51.306 52.037 -0.050 0.000 0.810 139 A CB 0.527 19.319 19.000 -0.347 0.000 1.198 139 A HN 0.541 nan 8.150 nan 0.000 0.484 140 I N 3.706 124.332 120.570 0.093 0.000 2.321 140 I HA 0.243 4.412 4.170 -0.001 0.000 0.291 140 I C -0.568 175.605 176.117 0.093 0.000 0.998 140 I CA -0.590 60.759 61.300 0.082 0.000 1.227 140 I CB 1.224 39.289 38.000 0.108 0.000 1.368 140 I HN 0.404 nan 8.210 nan 0.000 0.466 141 I N 7.181 127.796 120.570 0.076 0.000 2.342 141 I HA 0.383 4.553 4.170 -0.001 0.000 0.291 141 I C 0.097 176.320 176.117 0.176 0.000 1.010 141 I CA -0.181 61.199 61.300 0.133 0.000 1.308 141 I CB 0.736 38.811 38.000 0.124 0.000 1.400 141 I HN 0.539 nan 8.210 nan 0.000 0.488 142 M N 4.914 124.629 119.600 0.192 0.000 2.591 142 M HA 0.779 5.258 4.480 -0.001 0.000 0.306 142 M C -0.563 175.862 176.300 0.207 0.000 1.190 142 M CA -0.712 54.697 55.300 0.182 0.000 0.889 142 M CB 2.781 35.456 32.600 0.124 0.000 1.728 142 M HN 0.634 nan 8.290 nan 0.000 0.458 143 A N 2.202 125.037 122.820 0.026 0.000 2.393 143 A HA 0.810 5.130 4.320 -0.001 0.000 0.306 143 A C -1.758 175.590 177.584 -0.395 0.000 1.050 143 A CA -0.625 51.169 52.037 -0.404 0.000 0.724 143 A CB 1.464 19.836 19.000 -1.046 0.000 1.248 143 A HN 0.766 nan 8.150 nan 0.000 0.424 144 L N 4.128 124.931 121.223 -0.700 0.000 2.262 144 L HA 0.584 4.923 4.340 -0.001 0.000 0.288 144 L C -2.479 174.063 176.870 -0.547 0.000 1.035 144 L CA -1.916 52.407 54.840 -0.861 0.000 0.820 144 L CB 1.085 42.235 42.059 -1.515 0.000 1.204 144 L HN 0.352 nan 8.230 nan 0.000 0.424 145 P HA 0.259 nan 4.420 nan 0.000 0.271 145 P C -0.934 176.218 177.300 -0.247 0.000 1.216 145 P CA 0.255 63.183 63.100 -0.287 0.000 0.771 145 P CB 0.583 32.159 31.700 -0.207 0.000 0.864 146 I N 1.362 121.815 120.570 -0.195 0.000 2.382 146 I HA 0.228 4.397 4.170 -0.001 0.000 0.286 146 I C 0.454 176.512 176.117 -0.098 0.000 1.002 146 I CA -0.669 60.543 61.300 -0.146 0.000 1.135 146 I CB 1.698 39.620 38.000 -0.129 0.000 1.288 146 I HN 0.237 nan 8.210 nan 0.000 0.448 147 S N 7.369 123.019 115.700 -0.084 0.000 2.513 147 S HA 0.490 4.959 4.470 -0.001 0.000 0.276 147 S C 0.013 174.586 174.600 -0.045 0.000 1.254 147 S CA -0.668 57.493 58.200 -0.065 0.000 1.053 147 S CB 0.517 63.678 63.200 -0.065 0.000 0.958 147 S HN 0.494 nan 8.310 nan 0.000 0.491 148 M N 4.605 124.179 119.600 -0.044 0.000 2.238 148 M HA 0.181 4.660 4.480 -0.001 0.000 0.350 148 M C 0.313 176.570 176.300 -0.071 0.000 1.321 148 M CA 0.566 55.839 55.300 -0.045 0.000 1.097 148 M CB 0.380 32.946 32.600 -0.057 0.000 1.713 148 M HN 0.567 nan 8.290 nan 0.000 0.455 149 K N 2.424 122.775 120.400 -0.082 0.000 2.185 149 K HA 0.621 4.940 4.320 -0.001 0.000 0.240 149 K C -0.786 175.596 176.600 -0.363 0.000 0.983 149 K CA -0.857 55.357 56.287 -0.121 0.000 0.873 149 K CB 1.517 34.026 32.500 0.015 0.000 1.118 149 K HN 0.561 nan 8.250 nan 0.000 0.441 150 L N 1.995 123.070 121.223 -0.247 0.000 2.439 150 L HA 0.185 4.524 4.340 -0.001 0.000 0.269 150 L C 0.141 176.883 176.870 -0.213 0.000 1.179 150 L CA 0.213 54.886 54.840 -0.279 0.000 0.828 150 L CB 0.316 42.306 42.059 -0.116 0.000 1.106 150 L HN 0.644 nan 8.230 nan 0.000 0.467 151 H N 0.000 119.062 119.070 -0.013 0.000 2.539 151 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 151 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 151 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 151 H HN 0.000 nan 8.280 nan 0.000 0.496