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 1ljh_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRCELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWCNDGRTP GSRNLcNIPC SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGCRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.616 176.600 0.027 0.000 0.988 1 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 1 K CB 0.000 32.414 32.500 -0.143 0.000 1.064 2 V N 4.869 124.782 119.914 -0.003 0.000 2.334 2 V HA 0.433 4.551 4.120 -0.003 0.000 0.281 2 V C -0.432 175.699 176.094 0.061 0.000 1.016 2 V CA -0.611 61.752 62.300 0.105 0.000 0.832 2 V CB 0.553 32.434 31.823 0.097 0.000 0.999 2 V HN 0.564 nan 8.190 nan 0.000 0.439 3 F N 2.664 122.642 119.950 0.048 0.000 2.410 3 F HA 0.547 5.073 4.527 -0.003 0.000 0.334 3 F C 1.336 177.085 175.800 -0.085 0.000 1.134 3 F CA 0.590 58.557 58.000 -0.054 0.000 1.227 3 F CB 0.793 39.696 39.000 -0.162 0.000 1.194 3 F HN 0.544 nan 8.300 nan 0.000 0.571 4 G N 1.722 110.565 108.800 0.072 0.000 2.537 4 G HA2 0.217 4.175 3.960 -0.003 0.000 0.273 4 G HA3 0.217 4.175 3.960 -0.003 0.000 0.273 4 G C 0.747 175.550 174.900 -0.161 0.000 1.189 4 G CA -0.576 44.533 45.100 0.014 0.000 0.881 4 G HN 0.758 nan 8.290 nan 0.000 0.535 5 R N -0.417 119.993 120.500 -0.150 0.000 2.070 5 R HA -0.116 4.222 4.340 -0.003 0.000 0.233 5 R C 2.430 178.618 176.300 -0.185 0.000 1.137 5 R CA 2.160 58.091 56.100 -0.282 0.000 0.945 5 R CB -0.637 29.711 30.300 0.080 0.000 0.845 5 R HN 0.540 nan 8.270 nan 0.000 0.430 6 C N 0.559 119.826 119.300 -0.055 0.000 2.435 6 C HA -0.013 4.446 4.460 -0.003 0.000 0.279 6 C C 2.482 177.458 174.990 -0.024 0.000 1.321 6 C CA 0.628 59.631 59.018 -0.024 0.000 1.752 6 C CB -0.758 26.985 27.740 0.005 0.000 1.959 6 C HN 0.659 nan 8.230 nan 0.000 0.500 7 E N 0.867 121.065 120.200 -0.003 0.000 2.077 7 E HA -0.249 4.099 4.350 -0.003 0.000 0.193 7 E C 2.043 178.702 176.600 0.098 0.000 0.989 7 E CA 1.191 57.639 56.400 0.081 0.000 0.800 7 E CB -0.185 29.594 29.700 0.132 0.000 0.746 7 E HN 0.510 nan 8.360 nan 0.000 0.452 8 L N 0.793 121.984 121.223 -0.053 0.000 2.056 8 L HA -0.010 4.329 4.340 -0.003 0.000 0.207 8 L C 2.289 179.002 176.870 -0.261 0.000 1.078 8 L CA 2.038 56.655 54.840 -0.372 0.000 0.749 8 L CB -0.726 40.938 42.059 -0.658 0.000 0.901 8 L HN 0.196 nan 8.230 nan 0.000 0.433 9 A N -0.233 122.487 122.820 -0.166 0.000 1.883 9 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 9 A C 2.474 180.026 177.584 -0.054 0.000 1.186 9 A CA 2.154 54.143 52.037 -0.079 0.000 0.624 9 A CB -1.291 17.698 19.000 -0.018 0.000 0.822 9 A HN 0.581 nan 8.150 nan 0.000 0.444 10 A N -0.243 122.559 122.820 -0.030 0.000 1.877 10 A HA 0.127 4.445 4.320 -0.003 0.000 0.216 10 A C 2.547 180.132 177.584 0.001 0.000 1.186 10 A CA 2.340 54.375 52.037 -0.003 0.000 0.620 10 A CB -1.142 17.869 19.000 0.018 0.000 0.822 10 A HN 1.155 nan 8.150 nan 0.000 0.443 11 A N -0.486 122.329 122.820 -0.007 0.000 1.908 11 A HA -0.173 4.146 4.320 -0.003 0.000 0.218 11 A C 2.293 179.879 177.584 0.005 0.000 1.181 11 A CA 1.981 54.029 52.037 0.019 0.000 0.627 11 A CB -0.577 18.383 19.000 -0.067 0.000 0.818 11 A HN 0.555 nan 8.150 nan 0.000 0.445 12 M N -0.993 118.526 119.600 -0.135 0.000 2.132 12 M HA -0.132 4.347 4.480 -0.003 0.000 0.263 12 M C 2.291 178.524 176.300 -0.112 0.000 1.065 12 M CA 2.011 57.201 55.300 -0.183 0.000 1.122 12 M CB -0.353 32.111 32.600 -0.227 0.000 1.365 12 M HN 0.491 nan 8.290 nan 0.000 0.411 13 K N 0.689 121.051 120.400 -0.064 0.000 2.147 13 K HA -0.180 4.139 4.320 -0.003 0.000 0.205 13 K C 2.105 178.683 176.600 -0.036 0.000 1.049 13 K CA 1.296 57.557 56.287 -0.043 0.000 0.936 13 K CB -0.056 32.436 32.500 -0.014 0.000 0.722 13 K HN 0.161 nan 8.250 nan 0.000 0.446 14 R N -0.436 120.057 120.500 -0.012 0.000 2.115 14 R HA -0.109 4.229 4.340 -0.003 0.000 0.230 14 R C 0.827 177.040 176.300 -0.145 0.000 1.111 14 R CA 1.489 57.556 56.100 -0.055 0.000 0.976 14 R CB -0.055 30.227 30.300 -0.029 0.000 0.870 14 R HN 0.346 nan 8.270 nan 0.000 0.445 15 H N -1.374 117.611 119.070 -0.142 0.000 2.538 15 H HA 0.257 4.811 4.556 -0.003 0.000 0.286 15 H C 0.640 175.837 175.328 -0.218 0.000 1.035 15 H CA 0.628 56.571 56.048 -0.174 0.000 1.169 15 H CB 0.906 30.540 29.762 -0.213 0.000 1.417 15 H HN 0.485 nan 8.280 nan 0.000 0.567 16 G N 0.607 109.348 108.800 -0.099 0.000 2.176 16 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.252 16 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.252 16 G C 0.891 175.686 174.900 -0.174 0.000 1.024 16 G CA 0.466 45.505 45.100 -0.101 0.000 0.755 16 G HN 0.476 nan 8.290 nan 0.000 0.507 17 L N -0.342 120.697 121.223 -0.307 0.000 2.446 17 L HA 0.158 4.496 4.340 -0.003 0.000 0.219 17 L C 1.332 178.070 176.870 -0.220 0.000 1.116 17 L CA 0.299 54.799 54.840 -0.565 0.000 0.844 17 L CB 0.014 41.436 42.059 -1.062 0.000 0.970 17 L HN 0.277 nan 8.230 nan 0.000 0.457 18 D N 1.217 121.591 120.400 -0.043 0.000 2.389 18 D HA -0.036 4.602 4.640 -0.003 0.000 0.263 18 D C 0.503 176.899 176.300 0.161 0.000 1.255 18 D CA 0.617 54.679 54.000 0.104 0.000 0.914 18 D CB -0.064 40.778 40.800 0.071 0.000 1.116 18 D HN 0.197 nan 8.370 nan 0.000 0.502 19 N N 1.487 120.340 118.700 0.256 0.000 2.909 19 N HA -0.315 4.423 4.740 -0.003 0.000 0.242 19 N C -0.680 174.967 175.510 0.228 0.000 0.975 19 N CA 0.154 53.331 53.050 0.210 0.000 0.921 19 N CB -1.438 37.115 38.487 0.111 0.000 1.112 19 N HN 0.484 nan 8.380 nan 0.000 0.581 20 Y N 2.539 122.953 120.300 0.191 0.000 2.721 20 Y HA -0.044 4.504 4.550 -0.003 0.000 0.329 20 Y C 1.147 177.219 175.900 0.288 0.000 1.211 20 Y CA 0.609 58.806 58.100 0.161 0.000 1.512 20 Y CB 0.343 38.824 38.460 0.034 0.000 1.249 20 Y HN 0.021 nan 8.280 nan 0.000 0.549 21 R N 3.577 123.908 120.500 -0.282 0.000 3.863 21 R HA -0.222 4.116 4.340 -0.003 0.000 0.313 21 R C 1.018 177.261 176.300 -0.096 0.000 1.202 21 R CA 1.061 57.084 56.100 -0.128 0.000 0.852 21 R CB -2.250 28.105 30.300 0.090 0.000 1.292 21 R HN 1.483 nan 8.270 nan 0.000 0.519 22 G N -1.456 107.296 108.800 -0.079 0.000 2.157 22 G HA2 -0.358 3.601 3.960 -0.003 0.000 0.248 22 G HA3 -0.358 3.601 3.960 -0.003 0.000 0.248 22 G C -0.287 174.469 174.900 -0.239 0.000 0.979 22 G CA 0.376 45.368 45.100 -0.180 0.000 0.650 22 G HN 0.332 nan 8.290 nan 0.000 0.529 23 Y N 2.457 122.850 120.300 0.155 0.000 2.385 23 Y HA 0.538 5.086 4.550 -0.003 0.000 0.341 23 Y C 1.243 177.301 175.900 0.264 0.000 0.965 23 Y CA -0.420 57.758 58.100 0.130 0.000 1.180 23 Y CB 1.093 39.518 38.460 -0.058 0.000 1.139 23 Y HN 0.391 nan 8.280 nan 0.000 0.502 24 S N 2.364 118.241 115.700 0.295 0.000 2.569 24 S HA -0.059 4.410 4.470 -0.003 0.000 0.274 24 S C 1.228 176.054 174.600 0.375 0.000 1.353 24 S CA -0.694 57.671 58.200 0.275 0.000 1.023 24 S CB 0.674 63.992 63.200 0.196 0.000 0.876 24 S HN 0.767 nan 8.310 nan 0.000 0.540 25 L N 2.876 124.291 121.223 0.320 0.000 2.081 25 L HA 0.055 4.394 4.340 -0.003 0.000 0.212 25 L C 2.421 179.469 176.870 0.297 0.000 1.080 25 L CA 2.470 57.505 54.840 0.324 0.000 0.754 25 L CB -1.549 40.616 42.059 0.177 0.000 0.893 25 L HN 1.002 nan 8.230 nan 0.000 0.433 26 G N -0.782 108.171 108.800 0.255 0.000 2.442 26 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.219 26 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.219 26 G C 1.517 176.546 174.900 0.216 0.000 1.141 26 G CA 0.874 46.141 45.100 0.278 0.000 0.763 26 G HN 0.480 nan 8.290 nan 0.000 0.554 27 N N 0.233 119.038 118.700 0.175 0.000 2.120 27 N HA -0.113 4.625 4.740 -0.003 0.000 0.188 27 N C 1.989 177.395 175.510 -0.174 0.000 1.024 27 N CA 1.274 54.369 53.050 0.075 0.000 0.852 27 N CB -0.312 38.170 38.487 -0.008 0.000 1.003 27 N HN 0.596 nan 8.380 nan 0.000 0.424 28 W N 1.084 122.334 121.300 -0.082 0.000 2.381 28 W HA -0.023 4.635 4.660 -0.003 0.000 0.301 28 W C 2.357 178.751 176.519 -0.208 0.000 1.205 28 W CA 0.094 57.299 57.345 -0.234 0.000 1.285 28 W CB -0.786 28.536 29.460 -0.229 0.000 1.133 28 W HN -0.191 nan 8.180 nan 0.000 0.521 29 V N -0.465 119.497 119.914 0.080 0.000 2.358 29 V HA -0.323 3.795 4.120 -0.003 0.000 0.246 29 V C 2.176 178.152 176.094 -0.197 0.000 1.047 29 V CA 1.722 64.031 62.300 0.016 0.000 1.035 29 V CB -1.185 30.702 31.823 0.106 0.000 0.658 29 V HN 0.422 nan 8.190 nan 0.000 0.452 30 c N 0.366 118.699 118.600 -0.445 0.000 2.429 30 c HA -0.077 4.491 4.570 -0.003 0.000 0.277 30 c C 3.094 176.915 174.090 -0.449 0.000 1.262 30 c CA 0.854 56.604 56.329 -0.966 0.000 1.733 30 c CB -1.174 40.886 42.510 -0.750 0.000 2.010 30 c HN 0.582 nan 8.230 nan 0.000 0.483 31 A N 0.376 123.092 122.820 -0.174 0.000 1.877 31 A HA 0.074 4.392 4.320 -0.003 0.000 0.216 31 A C 2.473 179.955 177.584 -0.170 0.000 1.186 31 A CA 2.295 54.271 52.037 -0.101 0.000 0.620 31 A CB -1.196 17.609 19.000 -0.325 0.000 0.822 31 A HN 0.830 nan 8.150 nan 0.000 0.443 32 A N -0.450 122.264 122.820 -0.176 0.000 1.902 32 A HA -0.157 4.162 4.320 -0.003 0.000 0.217 32 A C 2.169 179.621 177.584 -0.220 0.000 1.181 32 A CA 1.995 53.978 52.037 -0.090 0.000 0.623 32 A CB -0.417 18.615 19.000 0.054 0.000 0.818 32 A HN 0.370 nan 8.150 nan 0.000 0.443 33 K N -0.638 119.464 120.400 -0.498 0.000 2.032 33 K HA -0.135 4.183 4.320 -0.003 0.000 0.209 33 K C 1.441 177.503 176.600 -0.897 0.000 1.048 33 K CA 1.699 57.267 56.287 -1.199 0.000 0.927 33 K CB -0.469 31.123 32.500 -1.513 0.000 0.712 33 K HN 0.440 nan 8.250 nan 0.000 0.441 34 F N 1.303 121.044 119.950 -0.348 0.000 2.569 34 F HA 0.097 4.622 4.527 -0.003 0.000 0.295 34 F C 2.311 178.041 175.800 -0.117 0.000 1.115 34 F CA 0.389 58.267 58.000 -0.205 0.000 1.450 34 F CB -0.005 38.896 39.000 -0.166 0.000 1.107 34 F HN 0.025 nan 8.300 nan 0.000 0.563 35 E N -0.184 120.035 120.200 0.032 0.000 2.076 35 E HA -0.057 4.291 4.350 -0.003 0.000 0.190 35 E C 1.799 178.413 176.600 0.024 0.000 0.979 35 E CA 1.593 58.032 56.400 0.065 0.000 0.807 35 E CB -0.192 29.558 29.700 0.084 0.000 0.761 35 E HN 0.391 nan 8.360 nan 0.000 0.454 36 S N -0.861 114.816 115.700 -0.039 0.000 2.911 36 S HA 0.094 4.562 4.470 -0.003 0.000 0.261 36 S C 0.321 174.871 174.600 -0.082 0.000 1.021 36 S CA 0.139 58.325 58.200 -0.025 0.000 1.222 36 S CB 0.061 63.278 63.200 0.028 0.000 1.171 36 S HN 0.088 nan 8.310 nan 0.000 0.669 37 N N 1.437 119.986 118.700 -0.251 0.000 2.727 37 N HA -0.228 4.511 4.740 -0.003 0.000 0.249 37 N C -0.440 174.909 175.510 -0.268 0.000 1.048 37 N CA 0.909 53.705 53.050 -0.424 0.000 0.714 37 N CB -2.356 36.004 38.487 -0.212 0.000 0.959 37 N HN 0.604 nan 8.380 nan 0.000 0.544 38 F N -3.996 115.935 119.950 -0.031 0.000 3.034 38 F HA -0.272 4.253 4.527 -0.003 0.000 0.286 38 F C 0.761 176.626 175.800 0.108 0.000 0.804 38 F CA 0.706 58.724 58.000 0.029 0.000 1.161 38 F CB -2.170 36.871 39.000 0.069 0.000 1.317 38 F HN 0.444 nan 8.300 nan 0.000 0.453 39 N N 0.849 119.674 118.700 0.209 0.000 2.457 39 N HA 0.298 5.036 4.740 -0.003 0.000 0.250 39 N C 1.167 176.770 175.510 0.155 0.000 0.982 39 N CA 0.550 53.700 53.050 0.166 0.000 0.941 39 N CB 1.197 39.741 38.487 0.095 0.000 1.120 39 N HN 0.208 nan 8.380 nan 0.000 0.505 40 T N 0.431 115.096 114.554 0.185 0.000 3.007 40 T HA -0.084 4.264 4.350 -0.003 0.000 0.270 40 T C 0.832 175.606 174.700 0.124 0.000 1.107 40 T CA 1.053 63.250 62.100 0.162 0.000 1.118 40 T CB 0.007 68.990 68.868 0.193 0.000 0.889 40 T HN 0.488 nan 8.240 nan 0.000 0.506 41 Q N 0.760 120.623 119.800 0.105 0.000 2.319 41 Q HA 0.454 4.792 4.340 -0.003 0.000 0.202 41 Q C 0.819 176.867 176.000 0.081 0.000 0.896 41 Q CA 0.009 55.867 55.803 0.093 0.000 0.942 41 Q CB 0.246 29.027 28.738 0.072 0.000 1.083 41 Q HN 0.705 nan 8.270 nan 0.000 0.510 42 A N 2.201 125.066 122.820 0.075 0.000 2.520 42 A HA 0.305 4.623 4.320 -0.003 0.000 0.245 42 A C 0.456 178.052 177.584 0.020 0.000 1.072 42 A CA 0.371 52.435 52.037 0.044 0.000 0.761 42 A CB 0.057 19.083 19.000 0.042 0.000 1.004 42 A HN 0.241 nan 8.150 nan 0.000 0.499 43 T N -0.058 114.477 114.554 -0.032 0.000 2.912 43 T HA 0.601 4.950 4.350 -0.003 0.000 0.299 43 T C -0.938 173.686 174.700 -0.126 0.000 1.052 43 T CA -0.850 61.164 62.100 -0.143 0.000 0.996 43 T CB 1.458 70.219 68.868 -0.178 0.000 1.070 43 T HN 0.652 nan 8.240 nan 0.000 0.465 44 N N 0.984 119.583 118.700 -0.169 0.000 2.461 44 N HA 0.394 5.133 4.740 -0.003 0.000 0.284 44 N C -0.801 174.634 175.510 -0.124 0.000 1.049 44 N CA -0.676 52.313 53.050 -0.103 0.000 0.889 44 N CB 1.349 39.807 38.487 -0.049 0.000 1.365 44 N HN 0.464 nan 8.380 nan 0.000 0.499 45 R N 2.575 123.018 120.500 -0.094 0.000 2.390 45 R HA 0.342 4.680 4.340 -0.003 0.000 0.291 45 R C -0.690 175.582 176.300 -0.048 0.000 1.070 45 R CA -0.139 55.914 56.100 -0.079 0.000 1.014 45 R CB 0.002 30.269 30.300 -0.055 0.000 1.007 45 R HN 0.695 nan 8.270 nan 0.000 0.466 46 N N 0.412 119.087 118.700 -0.043 0.000 2.472 46 N HA 0.113 4.852 4.740 -0.003 0.000 0.289 46 N C 0.688 176.183 175.510 -0.024 0.000 1.156 46 N CA -0.183 52.852 53.050 -0.025 0.000 0.940 46 N CB 1.503 39.978 38.487 -0.020 0.000 1.200 46 N HN 0.508 nan 8.380 nan 0.000 0.511 47 T N -3.178 111.366 114.554 -0.016 0.000 3.163 47 T HA -0.091 4.258 4.350 -0.003 0.000 0.260 47 T C 0.569 175.256 174.700 -0.021 0.000 1.156 47 T CA 0.586 62.677 62.100 -0.015 0.000 1.072 47 T CB -0.254 68.609 68.868 -0.008 0.000 0.937 47 T HN 0.536 nan 8.240 nan 0.000 0.528 48 D N 0.173 120.555 120.400 -0.030 0.000 2.349 48 D HA 0.299 4.937 4.640 -0.003 0.000 0.214 48 D C 1.600 177.864 176.300 -0.060 0.000 1.063 48 D CA 0.330 54.304 54.000 -0.044 0.000 0.847 48 D CB -0.506 40.261 40.800 -0.055 0.000 0.933 48 D HN 0.491 nan 8.370 nan 0.000 0.513 49 G N -0.036 108.734 108.800 -0.050 0.000 2.176 49 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.232 49 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.232 49 G C 0.400 175.269 174.900 -0.052 0.000 0.986 49 G CA 0.277 45.348 45.100 -0.048 0.000 0.643 49 G HN 0.816 nan 8.290 nan 0.000 0.522 50 S N -0.495 115.165 115.700 -0.067 0.000 2.713 50 S HA 0.856 5.325 4.470 -0.003 0.000 0.283 50 S C -0.170 174.409 174.600 -0.035 0.000 1.161 50 S CA 0.465 58.631 58.200 -0.058 0.000 0.999 50 S CB 2.450 65.581 63.200 -0.115 0.000 1.039 50 S HN 0.707 nan 8.310 nan 0.000 0.548 51 T N 1.341 115.890 114.554 -0.007 0.000 2.909 51 T HA 0.482 4.830 4.350 -0.003 0.000 0.299 51 T C -1.760 172.842 174.700 -0.162 0.000 1.073 51 T CA -0.763 61.250 62.100 -0.144 0.000 0.999 51 T CB 1.467 70.155 68.868 -0.301 0.000 1.098 51 T HN 0.638 nan 8.240 nan 0.000 0.477 52 D N 1.512 121.775 120.400 -0.229 0.000 2.198 52 D HA 0.415 5.054 4.640 -0.003 0.000 0.245 52 D C -0.898 175.251 176.300 -0.252 0.000 1.079 52 D CA -0.019 53.932 54.000 -0.081 0.000 0.854 52 D CB 1.095 41.899 40.800 0.008 0.000 1.148 52 D HN 0.410 nan 8.370 nan 0.000 0.456 53 Y N 0.282 120.638 120.300 0.094 0.000 2.429 53 Y HA 0.509 5.057 4.550 -0.003 0.000 0.342 53 Y C 1.185 177.137 175.900 0.086 0.000 1.004 53 Y CA -0.394 57.755 58.100 0.081 0.000 1.075 53 Y CB 2.109 40.614 38.460 0.075 0.000 1.214 53 Y HN 0.639 nan 8.280 nan 0.000 0.455 54 G N 1.722 110.659 108.800 0.227 0.000 2.741 54 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.222 54 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.222 54 G C 0.583 175.553 174.900 0.116 0.000 1.364 54 G CA -0.029 45.167 45.100 0.159 0.000 0.866 54 G HN 0.869 nan 8.290 nan 0.000 0.555 55 I N -0.397 120.226 120.570 0.087 0.000 2.423 55 I HA -0.021 4.148 4.170 -0.003 0.000 0.254 55 I C 1.975 178.113 176.117 0.035 0.000 1.151 55 I CA 1.636 62.970 61.300 0.056 0.000 1.421 55 I CB -0.110 37.892 38.000 0.004 0.000 1.079 55 I HN 0.378 nan 8.210 nan 0.000 0.431 56 L N 0.411 121.674 121.223 0.066 0.000 3.014 56 L HA 0.203 4.541 4.340 -0.003 0.000 0.263 56 L C -0.020 177.031 176.870 0.302 0.000 1.207 56 L CA -0.233 54.666 54.840 0.098 0.000 1.017 56 L CB 0.179 42.267 42.059 0.050 0.000 1.360 56 L HN 0.163 nan 8.230 nan 0.000 0.560 57 Q N 1.293 121.223 119.800 0.217 0.000 2.426 57 Q HA -0.190 4.148 4.340 -0.003 0.000 0.359 57 Q C -0.153 175.997 176.000 0.249 0.000 1.381 57 Q CA 1.048 56.978 55.803 0.212 0.000 1.060 57 Q CB -1.533 27.315 28.738 0.184 0.000 1.253 57 Q HN 0.514 nan 8.270 nan 0.000 0.363 58 I N 1.120 121.848 120.570 0.262 0.000 2.496 58 I HA 0.053 4.221 4.170 -0.003 0.000 0.285 58 I C 1.322 177.628 176.117 0.316 0.000 1.080 58 I CA -0.044 61.399 61.300 0.239 0.000 1.404 58 I CB 0.556 38.681 38.000 0.209 0.000 1.403 58 I HN 0.192 nan 8.210 nan 0.000 0.539 59 N N 3.984 122.898 118.700 0.356 0.000 2.520 59 N HA -0.016 4.722 4.740 -0.003 0.000 0.273 59 N C 1.042 176.767 175.510 0.357 0.000 1.155 59 N CA -0.019 53.246 53.050 0.358 0.000 0.967 59 N CB 1.204 39.917 38.487 0.377 0.000 1.092 59 N HN 0.726 nan 8.380 nan 0.000 0.457 60 S N 3.440 119.287 115.700 0.245 0.000 2.515 60 S HA -0.100 4.369 4.470 -0.003 0.000 0.231 60 S C 1.735 176.301 174.600 -0.056 0.000 0.987 60 S CA 0.348 58.640 58.200 0.153 0.000 0.936 60 S CB -0.006 63.328 63.200 0.223 0.000 0.766 60 S HN 0.726 nan 8.310 nan 0.000 0.528 61 R N -0.233 120.126 120.500 -0.237 0.000 2.115 61 R HA 0.023 4.361 4.340 -0.003 0.000 0.230 61 R C 1.317 177.169 176.300 -0.747 0.000 1.111 61 R CA 1.687 57.398 56.100 -0.648 0.000 0.976 61 R CB -0.085 29.494 30.300 -1.203 0.000 0.870 61 R HN 0.615 nan 8.270 nan 0.000 0.445 62 W N -2.478 118.664 121.300 -0.264 0.000 2.974 62 W HA 0.161 4.818 4.660 -0.004 0.000 0.250 62 W C 0.812 176.898 176.519 -0.722 0.000 1.074 62 W CA -0.482 56.505 57.345 -0.596 0.000 1.410 62 W CB -0.467 28.411 29.460 -0.971 0.000 0.846 62 W HN 0.081 nan 8.180 nan 0.000 0.680 63 W N 1.179 122.614 121.300 0.224 0.000 2.762 63 W HA 0.143 4.803 4.660 0.001 0.000 0.265 63 W C 0.976 177.539 176.519 0.073 0.000 1.263 63 W CA 0.607 58.033 57.345 0.135 0.000 1.411 63 W CB -0.176 29.360 29.460 0.127 0.000 1.065 63 W HN -0.314 nan 8.180 nan 0.000 0.609 64 C N -0.801 118.621 119.300 0.204 0.000 3.090 64 C HA 0.626 5.084 4.460 -0.003 0.000 0.305 64 C C -0.666 174.329 174.990 0.009 0.000 1.292 64 C CA -1.408 57.663 59.018 0.089 0.000 1.482 64 C CB 0.978 28.751 27.740 0.055 0.000 1.897 64 C HN 0.159 nan 8.230 nan 0.000 0.469 65 N N 1.057 119.740 118.700 -0.029 0.000 2.437 65 N HA 0.448 5.187 4.740 -0.003 0.000 0.259 65 N C 0.065 175.526 175.510 -0.082 0.000 0.983 65 N CA -0.074 52.948 53.050 -0.046 0.000 0.937 65 N CB 0.920 39.387 38.487 -0.034 0.000 1.122 65 N HN 0.850 nan 8.380 nan 0.000 0.499 66 D N 2.274 122.635 120.400 -0.065 0.000 2.440 66 D HA 0.183 4.821 4.640 -0.003 0.000 0.216 66 D C 1.086 177.375 176.300 -0.018 0.000 1.150 66 D CA 0.031 53.992 54.000 -0.066 0.000 0.832 66 D CB -0.474 40.316 40.800 -0.015 0.000 0.992 66 D HN 0.676 nan 8.370 nan 0.000 0.502 67 G N 2.249 111.035 108.800 -0.023 0.000 2.186 67 G HA2 -0.394 3.564 3.960 -0.003 0.000 0.266 67 G HA3 -0.394 3.564 3.960 -0.003 0.000 0.266 67 G C 0.827 175.721 174.900 -0.010 0.000 0.982 67 G CA 0.732 45.822 45.100 -0.017 0.000 0.670 67 G HN 0.663 nan 8.290 nan 0.000 0.533 68 R N -0.946 119.553 120.500 -0.003 0.000 2.615 68 R HA 0.367 4.705 4.340 -0.003 0.000 0.448 68 R C -0.641 175.651 176.300 -0.014 0.000 1.009 68 R CA 0.049 56.147 56.100 -0.002 0.000 1.111 68 R CB 0.072 30.381 30.300 0.014 0.000 1.461 68 R HN 0.161 nan 8.270 nan 0.000 0.587 69 T N 2.913 117.447 114.554 -0.033 0.000 2.815 69 T HA 0.378 4.727 4.350 -0.003 0.000 0.289 69 T C -2.683 171.963 174.700 -0.091 0.000 1.000 69 T CA -1.613 60.448 62.100 -0.066 0.000 0.958 69 T CB 2.095 70.913 68.868 -0.083 0.000 0.944 69 T HN 0.015 nan 8.240 nan 0.000 0.442 70 P HA 0.176 nan 4.420 nan 0.000 0.264 70 P C 1.072 178.302 177.300 -0.118 0.000 1.183 70 P CA 0.568 63.615 63.100 -0.087 0.000 0.763 70 P CB 0.266 31.920 31.700 -0.076 0.000 0.807 71 G N 2.258 111.003 108.800 -0.091 0.000 2.402 71 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.300 71 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.300 71 G C 0.367 175.182 174.900 -0.141 0.000 0.987 71 G CA 0.505 45.549 45.100 -0.094 0.000 0.881 71 G HN 0.768 nan 8.290 nan 0.000 0.512 72 S N -1.310 114.298 115.700 -0.154 0.000 2.592 72 S HA 0.648 5.116 4.470 -0.003 0.000 0.271 72 S C 0.336 174.855 174.600 -0.135 0.000 1.326 72 S CA -0.309 57.771 58.200 -0.201 0.000 1.024 72 S CB 2.267 65.367 63.200 -0.166 0.000 0.921 72 S HN 0.725 nan 8.310 nan 0.000 0.527 73 R N 0.588 121.002 120.500 -0.143 0.000 2.832 73 R HA 0.446 4.784 4.340 -0.003 0.000 0.271 73 R C -1.138 175.118 176.300 -0.073 0.000 0.996 73 R CA -0.680 55.373 56.100 -0.078 0.000 0.977 73 R CB 0.980 31.257 30.300 -0.039 0.000 1.168 73 R HN 0.757 nan 8.270 nan 0.000 0.482 74 N N 3.680 122.356 118.700 -0.039 0.000 2.918 74 N HA 0.161 4.899 4.740 -0.003 0.000 0.270 74 N C 0.263 175.786 175.510 0.022 0.000 1.536 74 N CA -0.165 52.884 53.050 -0.002 0.000 0.877 74 N CB 0.442 38.930 38.487 0.002 0.000 1.190 74 N HN 0.670 nan 8.380 nan 0.000 0.492 75 L N -0.509 120.718 121.223 0.007 0.000 2.201 75 L HA -0.072 4.266 4.340 -0.003 0.000 0.212 75 L C 1.229 178.208 176.870 0.182 0.000 1.105 75 L CA 0.795 55.668 54.840 0.055 0.000 0.775 75 L CB -0.105 41.912 42.059 -0.069 0.000 0.913 75 L HN 0.498 nan 8.230 nan 0.000 0.440 76 c N -0.336 118.408 118.600 0.240 0.000 2.697 76 c HA 0.136 4.705 4.570 -0.003 0.000 0.267 76 c C 1.336 175.497 174.090 0.117 0.000 1.278 76 c CA -0.596 55.859 56.329 0.210 0.000 1.708 76 c CB -1.518 41.142 42.510 0.250 0.000 1.860 76 c HN 0.630 nan 8.230 nan 0.000 0.589 77 N N 1.438 120.191 118.700 0.089 0.000 2.714 77 N HA -0.204 4.535 4.740 -0.003 0.000 0.253 77 N C -0.864 174.669 175.510 0.039 0.000 1.024 77 N CA 1.349 54.429 53.050 0.051 0.000 0.726 77 N CB -1.071 37.443 38.487 0.045 0.000 0.908 77 N HN 0.668 nan 8.380 nan 0.000 0.542 78 I N -3.648 116.944 120.570 0.036 0.000 2.908 78 I HA 0.612 4.780 4.170 -0.003 0.000 0.300 78 I C -2.748 173.362 176.117 -0.011 0.000 1.385 78 I CA -2.082 59.227 61.300 0.015 0.000 1.004 78 I CB 1.782 39.794 38.000 0.021 0.000 1.309 78 I HN -0.206 nan 8.210 nan 0.000 0.449 79 P HA 0.133 nan 4.420 nan 0.000 0.271 79 P C 0.438 177.659 177.300 -0.132 0.000 1.216 79 P CA -0.116 62.938 63.100 -0.075 0.000 0.776 79 P CB 1.125 32.788 31.700 -0.061 0.000 0.881 80 C N 1.651 120.799 119.300 -0.254 0.000 2.419 80 C HA -0.119 4.339 4.460 -0.003 0.000 0.281 80 C C 2.942 177.667 174.990 -0.441 0.000 1.336 80 C CA 1.621 60.341 59.018 -0.496 0.000 1.770 80 C CB -1.927 25.125 27.740 -1.146 0.000 1.929 80 C HN 0.708 nan 8.230 nan 0.000 0.509 81 S N 1.949 117.480 115.700 -0.281 0.000 2.419 81 S HA -0.101 4.367 4.470 -0.003 0.000 0.233 81 S C 1.878 176.444 174.600 -0.057 0.000 1.016 81 S CA 1.305 59.428 58.200 -0.129 0.000 0.974 81 S CB -0.470 62.688 63.200 -0.070 0.000 0.786 81 S HN 0.654 nan 8.310 nan 0.000 0.492 82 A N 1.420 124.204 122.820 -0.059 0.000 2.121 82 A HA 0.306 4.624 4.320 -0.003 0.000 0.218 82 A C 2.033 179.617 177.584 0.001 0.000 1.154 82 A CA 0.734 52.760 52.037 -0.019 0.000 0.679 82 A CB -0.638 18.353 19.000 -0.015 0.000 0.795 82 A HN 0.578 nan 8.150 nan 0.000 0.458 83 L N -0.805 120.417 121.223 -0.002 0.000 2.591 83 L HA 0.140 4.478 4.340 -0.003 0.000 0.228 83 L C 1.136 178.059 176.870 0.088 0.000 1.133 83 L CA 0.135 55.004 54.840 0.048 0.000 0.880 83 L CB -0.067 42.040 42.059 0.080 0.000 1.033 83 L HN 0.327 nan 8.230 nan 0.000 0.450 84 L N -0.911 120.360 121.223 0.080 0.000 2.728 84 L HA 0.164 4.502 4.340 -0.003 0.000 0.238 84 L C 1.186 178.104 176.870 0.079 0.000 1.143 84 L CA -0.248 54.655 54.840 0.105 0.000 0.937 84 L CB 0.038 42.171 42.059 0.124 0.000 1.225 84 L HN 0.213 nan 8.230 nan 0.000 0.507 85 S N -1.751 113.986 115.700 0.062 0.000 2.614 85 S HA 0.156 4.624 4.470 -0.003 0.000 0.265 85 S C 1.195 175.842 174.600 0.079 0.000 1.303 85 S CA -0.483 57.750 58.200 0.056 0.000 1.000 85 S CB 1.665 64.889 63.200 0.040 0.000 0.935 85 S HN 0.075 nan 8.310 nan 0.000 0.551 86 S N 0.239 115.980 115.700 0.068 0.000 2.453 86 S HA 0.006 4.474 4.470 -0.003 0.000 0.231 86 S C 0.556 175.241 174.600 0.142 0.000 1.005 86 S CA 0.559 58.809 58.200 0.083 0.000 0.949 86 S CB -0.402 62.803 63.200 0.008 0.000 0.774 86 S HN 0.831 nan 8.310 nan 0.000 0.510 87 D N 1.664 122.122 120.400 0.096 0.000 2.280 87 D HA 0.117 4.756 4.640 -0.003 0.000 0.243 87 D C 1.009 177.333 176.300 0.039 0.000 1.129 87 D CA -0.367 53.688 54.000 0.091 0.000 0.848 87 D CB 0.813 41.653 40.800 0.066 0.000 1.107 87 D HN 0.304 nan 8.370 nan 0.000 0.471 88 I N 0.976 121.523 120.570 -0.038 0.000 3.564 88 I HA -0.027 4.141 4.170 -0.003 0.000 0.294 88 I C 1.323 177.276 176.117 -0.274 0.000 1.289 88 I CA -0.216 60.976 61.300 -0.180 0.000 1.325 88 I CB -0.181 37.618 38.000 -0.336 0.000 1.039 88 I HN 0.116 nan 8.210 nan 0.000 0.474 89 T N 2.179 116.611 114.554 -0.203 0.000 2.624 89 T HA -0.289 4.059 4.350 -0.003 0.000 0.268 89 T C 2.172 176.830 174.700 -0.070 0.000 1.041 89 T CA 2.413 64.457 62.100 -0.094 0.000 1.159 89 T CB -0.363 68.566 68.868 0.102 0.000 0.863 89 T HN 0.660 nan 8.240 nan 0.000 0.434 90 A N 1.101 123.899 122.820 -0.038 0.000 1.883 90 A HA -0.136 4.183 4.320 -0.003 0.000 0.217 90 A C 2.646 180.210 177.584 -0.034 0.000 1.186 90 A CA 2.229 54.254 52.037 -0.020 0.000 0.624 90 A CB -0.961 18.038 19.000 -0.001 0.000 0.822 90 A HN 0.461 nan 8.150 nan 0.000 0.444 91 S N -0.631 115.036 115.700 -0.055 0.000 2.368 91 S HA -0.115 4.353 4.470 -0.003 0.000 0.225 91 S C 1.907 176.444 174.600 -0.105 0.000 1.030 91 S CA 1.378 59.549 58.200 -0.048 0.000 0.999 91 S CB -0.436 62.734 63.200 -0.050 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 3.056 122.852 119.914 -0.197 0.000 2.295 92 V HA -0.169 3.949 4.120 -0.003 0.000 0.246 92 V C 2.131 178.085 176.094 -0.234 0.000 1.049 92 V CA 1.546 63.677 62.300 -0.282 0.000 1.024 92 V CB -0.750 30.852 31.823 -0.369 0.000 0.648 92 V HN 0.437 nan 8.190 nan 0.000 0.447 93 N N -0.558 118.055 118.700 -0.144 0.000 2.166 93 N HA -0.181 4.557 4.740 -0.003 0.000 0.186 93 N C 1.873 177.338 175.510 -0.074 0.000 1.019 93 N CA 1.777 54.764 53.050 -0.105 0.000 0.856 93 N CB -0.800 37.662 38.487 -0.042 0.000 0.993 93 N HN 0.562 nan 8.380 nan 0.000 0.426 94 c N 1.079 119.652 118.600 -0.045 0.000 2.446 94 c HA 0.156 4.724 4.570 -0.003 0.000 0.277 94 c C 2.805 176.844 174.090 -0.085 0.000 1.275 94 c CA 0.940 57.257 56.329 -0.020 0.000 1.727 94 c CB -1.186 41.340 42.510 0.027 0.000 2.010 94 c HN 0.462 nan 8.230 nan 0.000 0.486 95 A N 0.294 123.089 122.820 -0.043 0.000 1.933 95 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 95 A C 2.207 179.826 177.584 0.058 0.000 1.175 95 A CA 1.808 53.904 52.037 0.100 0.000 0.628 95 A CB -0.603 18.448 19.000 0.085 0.000 0.814 95 A HN 0.761 nan 8.150 nan 0.000 0.444 96 K N -0.528 119.790 120.400 -0.136 0.000 2.147 96 K HA -0.154 4.165 4.320 -0.003 0.000 0.205 96 K C 2.146 178.788 176.600 0.071 0.000 1.049 96 K CA 1.576 57.770 56.287 -0.155 0.000 0.936 96 K CB -0.097 32.161 32.500 -0.404 0.000 0.722 96 K HN 0.530 nan 8.250 nan 0.000 0.446 97 K N 1.123 121.523 120.400 -0.000 0.000 2.116 97 K HA -0.030 4.289 4.320 -0.003 0.000 0.203 97 K C 1.962 178.503 176.600 -0.099 0.000 1.052 97 K CA 0.703 57.005 56.287 0.025 0.000 0.952 97 K CB 0.100 32.645 32.500 0.075 0.000 0.729 97 K HN 0.021 nan 8.250 nan 0.000 0.446 98 I N 0.538 120.891 120.570 -0.360 0.000 2.179 98 I HA -0.240 3.928 4.170 -0.003 0.000 0.242 98 I C 2.251 178.222 176.117 -0.243 0.000 1.088 98 I CA 0.812 61.722 61.300 -0.650 0.000 1.357 98 I CB -0.207 37.196 38.000 -0.994 0.000 1.051 98 I HN 0.025 nan 8.210 nan 0.000 0.409 99 V N 0.157 120.112 119.914 0.068 0.000 2.867 99 V HA -0.193 3.925 4.120 -0.003 0.000 0.260 99 V C 1.837 178.024 176.094 0.156 0.000 1.099 99 V CA 2.058 64.474 62.300 0.194 0.000 1.122 99 V CB -0.182 31.929 31.823 0.480 0.000 0.708 99 V HN 0.395 nan 8.190 nan 0.000 0.490 100 S N -0.735 115.051 115.700 0.144 0.000 2.572 100 S HA 0.110 4.578 4.470 -0.003 0.000 0.228 100 S C 0.914 175.562 174.600 0.082 0.000 0.963 100 S CA 0.195 58.471 58.200 0.126 0.000 0.939 100 S CB 0.106 63.396 63.200 0.150 0.000 0.804 100 S HN 0.630 nan 8.310 nan 0.000 0.480 101 D N 1.381 121.813 120.400 0.053 0.000 2.352 101 D HA 0.292 4.930 4.640 -0.003 0.000 0.236 101 D C 1.329 177.645 176.300 0.026 0.000 1.148 101 D CA 0.474 54.513 54.000 0.066 0.000 0.844 101 D CB -0.431 40.446 40.800 0.128 0.000 0.933 101 D HN 0.413 nan 8.370 nan 0.000 0.507 102 G N 0.602 109.417 108.800 0.024 0.000 2.157 102 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.239 102 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.239 102 G C 0.845 175.750 174.900 0.007 0.000 0.982 102 G CA -0.008 45.100 45.100 0.014 0.000 0.650 102 G HN 0.395 nan 8.290 nan 0.000 0.527 103 N N 0.248 118.946 118.700 -0.003 0.000 2.118 103 N HA 0.349 5.087 4.740 -0.003 0.000 0.226 103 N C 1.446 176.960 175.510 0.006 0.000 1.305 103 N CA 1.144 54.191 53.050 -0.005 0.000 0.890 103 N CB 1.221 39.680 38.487 -0.047 0.000 1.118 103 N HN 1.388 nan 8.380 nan 0.000 0.511 104 G N 2.168 110.986 108.800 0.030 0.000 2.574 104 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.282 104 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.282 104 G C 0.740 175.509 174.900 -0.219 0.000 1.257 104 G CA 0.363 45.491 45.100 0.047 0.000 0.956 104 G HN 0.204 nan 8.290 nan 0.000 0.560 105 M N 1.406 120.588 119.600 -0.696 0.000 2.659 105 M HA 0.032 4.511 4.480 -0.003 0.000 0.243 105 M C 1.984 178.043 176.300 -0.401 0.000 1.111 105 M CA 0.401 55.135 55.300 -0.943 0.000 1.070 105 M CB -0.362 30.740 32.600 -2.496 0.000 1.525 105 M HN 0.471 nan 8.290 nan 0.000 0.517 106 N N 1.133 119.772 118.700 -0.102 0.000 2.443 106 N HA -0.088 4.651 4.740 -0.003 0.000 0.184 106 N C 1.630 177.172 175.510 0.052 0.000 1.037 106 N CA 1.067 54.224 53.050 0.179 0.000 0.896 106 N CB -0.016 38.565 38.487 0.156 0.000 0.959 106 N HN 0.371 nan 8.380 nan 0.000 0.442 107 A N 0.304 123.036 122.820 -0.147 0.000 2.019 107 A HA -0.113 4.206 4.320 -0.003 0.000 0.219 107 A C 0.714 178.068 177.584 -0.383 0.000 1.164 107 A CA 0.577 52.389 52.037 -0.375 0.000 0.644 107 A CB -0.248 18.286 19.000 -0.777 0.000 0.805 107 A HN 0.291 nan 8.150 nan 0.000 0.449 108 W N 0.016 121.290 121.300 -0.043 0.000 2.357 108 W HA 0.348 5.007 4.660 -0.002 0.000 0.317 108 W C 1.094 177.680 176.519 0.112 0.000 1.101 108 W CA -0.740 56.618 57.345 0.021 0.000 1.380 108 W CB 0.963 30.406 29.460 -0.028 0.000 1.266 108 W HN 0.058 nan 8.180 nan 0.000 0.419 109 V N 4.816 124.860 119.914 0.216 0.000 2.392 109 V HA -0.312 3.806 4.120 -0.003 0.000 0.249 109 V C 2.048 178.230 176.094 0.147 0.000 1.059 109 V CA 2.943 65.337 62.300 0.156 0.000 1.051 109 V CB -0.313 31.566 31.823 0.092 0.000 0.658 109 V HN 0.598 nan 8.190 nan 0.000 0.455 110 A N -1.349 121.578 122.820 0.178 0.000 1.969 110 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 110 A C 1.909 179.555 177.584 0.103 0.000 1.169 110 A CA 1.677 53.782 52.037 0.112 0.000 0.635 110 A CB -0.940 18.154 19.000 0.156 0.000 0.810 110 A HN 0.871 nan 8.150 nan 0.000 0.445 111 W N 0.664 121.985 121.300 0.034 0.000 2.379 111 W HA -0.137 4.522 4.660 -0.003 0.000 0.307 111 W C 2.297 178.794 176.519 -0.037 0.000 1.200 111 W CA 1.790 59.117 57.345 -0.031 0.000 1.297 111 W CB -0.109 29.304 29.460 -0.078 0.000 1.140 111 W HN 0.209 nan 8.180 nan 0.000 0.507 112 R N 0.759 121.297 120.500 0.064 0.000 2.081 112 R HA -0.165 4.173 4.340 -0.003 0.000 0.235 112 R C 1.527 177.672 176.300 -0.258 0.000 1.131 112 R CA 1.856 57.855 56.100 -0.168 0.000 0.960 112 R CB -1.056 29.313 30.300 0.115 0.000 0.856 112 R HN 0.265 nan 8.270 nan 0.000 0.436 113 N N 0.409 119.008 118.700 -0.168 0.000 2.376 113 N HA -0.044 4.694 4.740 -0.003 0.000 0.177 113 N C 1.209 176.552 175.510 -0.279 0.000 1.024 113 N CA 0.921 53.859 53.050 -0.187 0.000 0.893 113 N CB 0.080 38.489 38.487 -0.130 0.000 0.980 113 N HN 0.300 nan 8.380 nan 0.000 0.439 114 R N -1.413 118.866 120.500 -0.369 0.000 2.487 114 R HA 0.321 4.659 4.340 -0.003 0.000 0.272 114 R C 0.915 177.002 176.300 -0.354 0.000 0.928 114 R CA 0.020 55.823 56.100 -0.494 0.000 1.077 114 R CB 0.521 30.185 30.300 -1.059 0.000 1.265 114 R HN 0.153 nan 8.270 nan 0.000 0.537 115 c N 0.303 118.644 118.600 -0.431 0.000 2.553 115 c HA 0.189 4.758 4.570 -0.003 0.000 0.447 115 c C 1.016 174.746 174.090 -0.600 0.000 1.351 115 c CA -0.534 55.539 56.329 -0.427 0.000 2.354 115 c CB 0.038 42.229 42.510 -0.532 0.000 2.905 115 c HN 0.257 nan 8.230 nan 0.000 0.554 116 K N 1.400 121.142 120.400 -1.096 0.000 2.504 116 K HA 0.279 4.598 4.320 -0.003 0.000 0.278 116 K C 1.206 177.593 176.600 -0.355 0.000 1.025 116 K CA 1.301 57.040 56.287 -0.914 0.000 1.093 116 K CB -0.199 31.691 32.500 -1.017 0.000 0.873 116 K HN 0.683 nan 8.250 nan 0.000 0.483 117 G N 2.474 111.174 108.800 -0.167 0.000 2.189 117 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.267 117 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.267 117 G C 0.239 175.115 174.900 -0.039 0.000 0.975 117 G CA 0.865 45.924 45.100 -0.068 0.000 0.644 117 G HN 0.853 nan 8.290 nan 0.000 0.537 118 T N -2.458 112.074 114.554 -0.036 0.000 2.884 118 T HA 0.535 4.883 4.350 -0.003 0.000 0.277 118 T C 0.008 174.749 174.700 0.068 0.000 0.976 118 T CA 0.263 62.374 62.100 0.019 0.000 0.956 118 T CB 1.868 70.764 68.868 0.048 0.000 1.113 118 T HN 0.124 nan 8.240 nan 0.000 0.554 119 D N 0.946 121.392 120.400 0.077 0.000 2.517 119 D HA 0.161 4.799 4.640 -0.003 0.000 0.220 119 D C 1.511 177.899 176.300 0.146 0.000 1.158 119 D CA -0.543 53.506 54.000 0.081 0.000 0.992 119 D CB -0.324 40.498 40.800 0.036 0.000 1.058 119 D HN 0.501 nan 8.370 nan 0.000 0.516 120 V N 1.314 121.360 119.914 0.220 0.000 3.078 120 V HA -0.169 3.949 4.120 -0.003 0.000 0.265 120 V C 2.011 178.309 176.094 0.341 0.000 1.122 120 V CA 1.162 63.697 62.300 0.392 0.000 1.141 120 V CB -0.847 31.177 31.823 0.335 0.000 0.735 120 V HN 0.484 nan 8.190 nan 0.000 0.498 121 Q N 0.840 120.753 119.800 0.188 0.000 2.226 121 Q HA -0.143 4.195 4.340 -0.003 0.000 0.204 121 Q C 2.224 178.279 176.000 0.091 0.000 0.975 121 Q CA 1.647 57.533 55.803 0.138 0.000 0.866 121 Q CB -0.306 28.484 28.738 0.087 0.000 0.915 121 Q HN 0.763 nan 8.270 nan 0.000 0.440 122 A N -0.221 122.605 122.820 0.009 0.000 2.024 122 A HA -0.177 4.142 4.320 -0.003 0.000 0.220 122 A C 1.235 178.693 177.584 -0.211 0.000 1.164 122 A CA 1.012 52.959 52.037 -0.150 0.000 0.643 122 A CB -0.984 17.842 19.000 -0.290 0.000 0.806 122 A HN 0.641 nan 8.150 nan 0.000 0.451 123 W N -1.605 119.738 121.300 0.072 0.000 2.825 123 W HA 0.157 4.816 4.660 -0.002 0.000 0.243 123 W C 1.175 177.730 176.519 0.060 0.000 1.293 123 W CA 0.075 57.466 57.345 0.078 0.000 1.403 123 W CB -0.043 29.476 29.460 0.099 0.000 1.134 123 W HN 0.231 nan 8.180 nan 0.000 0.666 124 I N 0.191 120.876 120.570 0.191 0.000 4.025 124 I HA 0.082 4.250 4.170 -0.003 0.000 0.336 124 I C 1.302 177.458 176.117 0.066 0.000 1.390 124 I CA -0.436 60.941 61.300 0.129 0.000 1.099 124 I CB -0.464 37.612 38.000 0.127 0.000 1.049 124 I HN -0.191 nan 8.210 nan 0.000 0.394 125 R N 0.314 120.833 120.500 0.032 0.000 2.570 125 R HA 0.404 4.742 4.340 -0.003 0.000 0.277 125 R C 1.110 177.416 176.300 0.010 0.000 1.039 125 R CA 0.802 56.905 56.100 0.005 0.000 1.065 125 R CB 0.044 30.325 30.300 -0.033 0.000 0.964 125 R HN 0.207 nan 8.270 nan 0.000 0.428 126 G N 1.771 110.577 108.800 0.009 0.000 2.205 126 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.261 126 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.261 126 G C 0.004 174.913 174.900 0.015 0.000 0.980 126 G CA 0.206 45.311 45.100 0.010 0.000 0.632 126 G HN 0.756 nan 8.290 nan 0.000 0.533 127 C N 1.099 120.412 119.300 0.022 0.000 2.435 127 C HA 0.659 5.117 4.460 -0.003 0.000 0.375 127 C C 0.859 175.860 174.990 0.019 0.000 1.281 127 C CA -0.817 58.214 59.018 0.022 0.000 1.963 127 C CB 0.592 28.350 27.740 0.029 0.000 2.490 127 C HN 0.469 nan 8.230 nan 0.000 0.557 128 R N 2.968 123.477 120.500 0.015 0.000 2.565 128 R HA 0.518 4.857 4.340 -0.003 0.000 0.286 128 R C -0.374 175.935 176.300 0.014 0.000 1.256 128 R CA 0.148 56.256 56.100 0.013 0.000 1.238 128 R CB -0.366 29.940 30.300 0.010 0.000 1.153 128 R HN 0.633 nan 8.270 nan 0.000 0.553 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 129 L CA 0.000 54.850 54.840 0.016 0.000 0.813 129 L CB 0.000 42.073 42.059 0.023 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502