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 1voy_1_R DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGIVRR RRHKKVLKRA KGFWGSRSKQ YRNAFQTLLN AATYEYRDRR DATA SEQUENCE NKKRDFRRLW IQRINAGARL HGMNYSTFIN GLKRANIDLN RKVLADIAAR DATA SEQUENCE EPEAFKALVD ASRNARQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 R N -1.527 118.975 120.500 0.004 0.000 3.286 3 R HA 0.148 4.488 4.340 0.000 0.000 0.524 3 R C -0.311 175.992 176.300 0.005 0.000 0.855 3 R CA 1.877 57.980 56.100 0.004 0.000 1.580 3 R CB -1.477 28.826 30.300 0.004 0.000 2.083 3 R HN 1.071 nan 8.270 nan 0.000 0.541 4 A N 1.268 124.091 122.820 0.006 0.000 1.472 4 A HA 0.311 4.631 4.320 0.000 0.000 0.214 4 A C -0.410 177.179 177.584 0.007 0.000 1.836 4 A CA 0.593 52.633 52.037 0.006 0.000 1.436 4 A CB 0.103 19.107 19.000 0.007 0.000 1.362 4 A HN 0.734 nan 8.150 nan 0.000 0.359 5 K N 2.019 122.423 120.400 0.008 0.000 5.728 5 K HA -0.121 4.199 4.320 0.000 0.000 0.427 5 K C 0.037 176.643 176.600 0.011 0.000 1.056 5 K CA 1.133 57.425 56.287 0.009 0.000 1.274 5 K CB -1.741 30.763 32.500 0.007 0.000 1.831 5 K HN 1.026 nan 8.250 nan 0.000 0.384 6 T N -0.590 113.973 114.554 0.015 0.000 3.218 6 T HA 0.367 4.717 4.350 0.000 0.000 0.236 6 T C 1.142 175.856 174.700 0.023 0.000 1.005 6 T CA 0.066 62.178 62.100 0.019 0.000 1.055 6 T CB 0.797 69.678 68.868 0.022 0.000 1.136 6 T HN 0.372 nan 8.240 nan 0.000 0.577 7 G N 0.412 109.222 108.800 0.017 0.000 3.440 7 G HA2 0.445 4.405 3.960 0.000 0.000 0.263 7 G HA3 0.445 4.405 3.960 0.000 0.000 0.263 7 G C 0.504 175.412 174.900 0.014 0.000 1.236 7 G CA -0.209 44.901 45.100 0.016 0.000 0.927 7 G HN 0.610 nan 8.290 nan 0.000 0.530 8 I N -1.971 118.610 120.570 0.017 0.000 5.251 8 I HA 0.184 4.354 4.170 0.000 0.000 0.340 8 I C 1.757 177.886 176.117 0.020 0.000 1.201 8 I CA 0.253 61.562 61.300 0.015 0.000 1.500 8 I CB 0.374 38.379 38.000 0.009 0.000 1.636 8 I HN -0.108 nan 8.210 nan 0.000 0.561 9 V N 3.067 122.995 119.914 0.023 0.000 2.626 9 V HA -0.090 4.030 4.120 0.000 0.000 0.252 9 V C 1.701 177.819 176.094 0.040 0.000 1.067 9 V CA 1.692 64.006 62.300 0.023 0.000 1.081 9 V CB -0.651 31.182 31.823 0.017 0.000 0.686 9 V HN 0.501 nan 8.190 nan 0.000 0.468 10 R N -0.391 120.146 120.500 0.062 0.000 4.464 10 R HA 0.240 4.580 4.340 0.000 0.000 0.229 10 R C 1.278 177.678 176.300 0.167 0.000 1.916 10 R CA 0.018 56.192 56.100 0.123 0.000 1.601 10 R CB -0.067 30.324 30.300 0.151 0.000 1.315 10 R HN 0.247 nan 8.270 nan 0.000 0.725 11 R N 0.547 121.107 120.500 0.100 0.000 2.191 11 R HA 0.186 4.526 4.340 0.000 0.000 0.187 11 R C 1.963 178.301 176.300 0.064 0.000 1.078 11 R CA 0.329 56.462 56.100 0.055 0.000 1.139 11 R CB -0.090 30.220 30.300 0.017 0.000 1.120 11 R HN 0.261 nan 8.270 nan 0.000 0.536 12 R N 0.223 120.743 120.500 0.034 0.000 2.193 12 R HA -0.106 4.234 4.340 0.000 0.000 0.229 12 R C 1.817 178.113 176.300 -0.006 0.000 1.110 12 R CA 1.387 57.491 56.100 0.007 0.000 0.988 12 R CB -0.027 30.272 30.300 -0.002 0.000 0.871 12 R HN -0.058 nan 8.270 nan 0.000 0.458 13 R N -0.240 120.266 120.500 0.009 0.000 2.070 13 R HA -0.133 4.207 4.340 0.000 0.000 0.232 13 R C 1.796 177.999 176.300 -0.161 0.000 1.138 13 R CA 2.256 58.306 56.100 -0.082 0.000 0.936 13 R CB -0.588 29.645 30.300 -0.112 0.000 0.839 13 R HN 0.377 nan 8.270 nan 0.000 0.429 14 H N -0.546 118.398 119.070 -0.209 0.000 2.422 14 H HA -0.063 4.493 4.556 0.000 0.000 0.298 14 H C 1.699 176.889 175.328 -0.230 0.000 1.098 14 H CA 1.827 57.697 56.048 -0.297 0.000 1.315 14 H CB 0.016 29.565 29.762 -0.355 0.000 1.382 14 H HN 0.055 nan 8.280 nan 0.000 0.523 15 K N 0.949 121.330 120.400 -0.031 0.000 2.186 15 K HA -0.020 4.300 4.320 0.000 0.000 0.202 15 K C 1.887 178.453 176.600 -0.057 0.000 1.052 15 K CA 0.776 57.033 56.287 -0.050 0.000 0.965 15 K CB 0.172 32.651 32.500 -0.034 0.000 0.746 15 K HN 0.045 nan 8.250 nan 0.000 0.457 16 K N -0.426 119.937 120.400 -0.062 0.000 2.442 16 K HA -0.053 4.267 4.320 0.000 0.000 0.199 16 K C 1.407 177.969 176.600 -0.063 0.000 1.044 16 K CA 0.992 57.244 56.287 -0.058 0.000 0.941 16 K CB 0.069 32.533 32.500 -0.061 0.000 0.759 16 K HN 0.075 nan 8.250 nan 0.000 0.472 17 V N -0.168 119.697 119.914 -0.082 0.000 3.635 17 V HA 0.092 4.212 4.120 0.000 0.000 0.266 17 V C 1.022 177.091 176.094 -0.042 0.000 1.316 17 V CA -0.028 62.235 62.300 -0.061 0.000 1.060 17 V CB 0.176 31.947 31.823 -0.088 0.000 0.820 17 V HN 0.316 nan 8.190 nan 0.000 0.447 18 L N 0.600 121.788 121.223 -0.058 0.000 2.622 18 L HA 0.038 4.378 4.340 0.000 0.000 0.233 18 L C 2.025 178.855 176.870 -0.067 0.000 1.156 18 L CA 1.179 55.986 54.840 -0.056 0.000 0.866 18 L CB -0.784 41.236 42.059 -0.065 0.000 0.980 18 L HN 0.411 nan 8.230 nan 0.000 0.448 19 K N 0.166 120.532 120.400 -0.057 0.000 2.160 19 K HA -0.217 4.103 4.320 0.000 0.000 0.206 19 K C 1.160 177.712 176.600 -0.080 0.000 1.047 19 K CA 1.017 57.270 56.287 -0.057 0.000 0.930 19 K CB -0.143 32.332 32.500 -0.042 0.000 0.720 19 K HN 0.052 nan 8.250 nan 0.000 0.450 20 R N 1.160 121.604 120.500 -0.093 0.000 3.732 20 R HA 0.111 4.451 4.340 0.000 0.000 0.258 20 R C -0.017 176.100 176.300 -0.306 0.000 1.661 20 R CA -0.099 55.908 56.100 -0.155 0.000 1.424 20 R CB -0.530 29.710 30.300 -0.101 0.000 1.308 20 R HN 0.123 nan 8.270 nan 0.000 0.634 21 A N 1.535 124.215 122.820 -0.234 0.000 2.426 21 A HA 0.033 4.353 4.320 0.000 0.000 0.247 21 A C 0.352 177.756 177.584 -0.301 0.000 1.389 21 A CA -0.347 51.533 52.037 -0.261 0.000 1.129 21 A CB -0.750 18.169 19.000 -0.135 0.000 0.928 21 A HN 0.530 nan 8.150 nan 0.000 0.557 22 K N -0.863 119.285 120.400 -0.421 0.000 2.181 22 K HA 0.255 4.575 4.320 0.000 0.000 0.239 22 K C 0.672 177.151 176.600 -0.202 0.000 1.073 22 K CA -0.006 56.114 56.287 -0.277 0.000 0.839 22 K CB -0.031 32.342 32.500 -0.211 0.000 1.116 22 K HN 0.130 nan 8.250 nan 0.000 0.518 23 G N 0.581 109.369 108.800 -0.020 0.000 2.690 23 G HA2 0.110 4.070 3.960 0.000 0.000 0.294 23 G HA3 0.110 4.070 3.960 0.000 0.000 0.294 23 G C -0.264 174.817 174.900 0.302 0.000 0.793 23 G CA -0.524 44.629 45.100 0.089 0.000 1.818 23 G HN 0.555 nan 8.290 nan 0.000 0.515 24 F N 0.375 120.375 119.950 0.083 0.000 2.258 24 F HA 0.459 4.986 4.527 0.000 0.000 0.262 24 F C 0.716 176.665 175.800 0.248 0.000 1.124 24 F CA -0.562 57.524 58.000 0.144 0.000 1.069 24 F CB 0.591 39.675 39.000 0.139 0.000 1.081 24 F HN 0.404 nan 8.300 nan 0.000 0.555 25 W N -0.403 121.047 121.300 0.251 0.000 3.707 25 W HA 0.402 5.062 4.660 0.000 0.000 0.294 25 W C 0.246 176.826 176.519 0.102 0.000 1.248 25 W CA 0.150 57.569 57.345 0.124 0.000 1.217 25 W CB 0.772 30.274 29.460 0.069 0.000 1.306 25 W HN 0.593 nan 8.180 nan 0.000 0.532 26 G N 1.941 110.396 108.800 -0.574 0.000 4.230 26 G HA2 -0.377 3.583 3.960 0.000 0.000 0.340 26 G HA3 -0.377 3.583 3.960 0.000 0.000 0.340 26 G C 0.690 175.516 174.900 -0.125 0.000 1.315 26 G CA 1.252 46.089 45.100 -0.438 0.000 1.033 26 G HN 1.475 nan 8.290 nan 0.000 0.741 27 S N 0.241 115.967 115.700 0.044 0.000 2.924 27 S HA 0.373 4.843 4.470 0.000 0.000 0.244 27 S C 0.476 175.140 174.600 0.106 0.000 0.842 27 S CA 0.157 58.386 58.200 0.049 0.000 1.086 27 S CB 0.022 63.243 63.200 0.037 0.000 1.295 27 S HN 0.566 nan 8.310 nan 0.000 0.500 28 R N 1.351 121.955 120.500 0.174 0.000 4.576 28 R HA 0.206 4.546 4.340 0.000 0.000 0.185 28 R C 0.785 177.139 176.300 0.089 0.000 1.837 28 R CA 0.207 56.436 56.100 0.215 0.000 1.520 28 R CB -0.153 30.395 30.300 0.414 0.000 1.403 28 R HN 0.294 nan 8.270 nan 0.000 0.831 29 S N -0.005 115.718 115.700 0.039 0.000 2.615 29 S HA 0.145 4.615 4.470 0.000 0.000 0.277 29 S C 0.455 175.048 174.600 -0.011 0.000 1.068 29 S CA -0.203 57.981 58.200 -0.027 0.000 1.315 29 S CB 0.579 63.758 63.200 -0.035 0.000 1.193 29 S HN 0.428 nan 8.310 nan 0.000 0.656 30 K N 0.626 121.041 120.400 0.025 0.000 2.722 30 K HA 0.249 4.569 4.320 0.000 0.000 0.174 30 K C 0.910 177.557 176.600 0.079 0.000 1.173 30 K CA -0.288 56.018 56.287 0.031 0.000 1.143 30 K CB 0.322 32.839 32.500 0.028 0.000 0.850 30 K HN 0.029 nan 8.250 nan 0.000 0.477 31 Q N 0.228 120.089 119.800 0.102 0.000 1.900 31 Q HA -0.161 4.179 4.340 0.000 0.000 0.219 31 Q C -0.135 176.012 176.000 0.245 0.000 1.012 31 Q CA 1.816 57.713 55.803 0.158 0.000 0.876 31 Q CB -0.100 28.741 28.738 0.172 0.000 0.952 31 Q HN 0.381 nan 8.270 nan 0.000 0.419 32 Y N -0.627 119.738 120.300 0.109 0.000 3.131 32 Y HA -0.241 4.309 4.550 0.000 0.000 0.165 32 Y C 0.857 176.831 175.900 0.123 0.000 2.075 32 Y CA 1.039 59.209 58.100 0.116 0.000 1.272 32 Y CB -0.993 37.505 38.460 0.062 0.000 1.665 32 Y HN 0.405 nan 8.280 nan 0.000 0.396 33 R N -0.065 120.622 120.500 0.312 0.000 3.836 33 R HA 0.047 4.387 4.340 0.000 0.000 0.029 33 R C -0.214 176.193 176.300 0.178 0.000 0.820 33 R CA 0.853 57.086 56.100 0.222 0.000 2.871 33 R CB -0.827 29.576 30.300 0.171 0.000 0.930 33 R HN 0.440 nan 8.270 nan 0.000 0.519 34 N N 1.143 119.948 118.700 0.175 0.000 3.115 34 N HA 0.279 5.019 4.740 0.000 0.000 0.305 34 N C 0.258 175.904 175.510 0.226 0.000 1.305 34 N CA 0.447 53.605 53.050 0.180 0.000 1.154 34 N CB 0.525 39.129 38.487 0.195 0.000 1.454 34 N HN 0.375 nan 8.380 nan 0.000 0.551 35 A N 0.402 123.349 122.820 0.211 0.000 1.730 35 A HA 0.139 4.459 4.320 0.000 0.000 0.160 35 A C 0.156 177.889 177.584 0.249 0.000 1.746 35 A CA -0.445 51.715 52.037 0.206 0.000 1.283 35 A CB -0.255 18.823 19.000 0.129 0.000 0.995 35 A HN 0.352 nan 8.150 nan 0.000 0.764 36 F N 1.284 121.269 119.950 0.058 0.000 2.651 36 F HA 0.293 4.820 4.527 0.000 0.000 0.369 36 F C 1.044 176.883 175.800 0.065 0.000 1.187 36 F CA 0.428 58.453 58.000 0.043 0.000 1.335 36 F CB 0.188 39.201 39.000 0.022 0.000 1.707 36 F HN 0.338 nan 8.300 nan 0.000 0.637 37 Q N -0.431 119.363 119.800 -0.009 0.000 2.013 37 Q HA -0.105 4.235 4.340 0.000 0.000 0.158 37 Q C 1.976 177.979 176.000 0.005 0.000 0.689 37 Q CA 1.237 56.981 55.803 -0.097 0.000 0.835 37 Q CB -0.060 28.648 28.738 -0.050 0.000 1.165 37 Q HN 0.497 nan 8.270 nan 0.000 0.343 38 T N -0.237 114.378 114.554 0.102 0.000 2.995 38 T HA 0.045 4.395 4.350 0.000 0.000 0.269 38 T C 1.744 176.591 174.700 0.245 0.000 1.091 38 T CA 0.530 62.715 62.100 0.141 0.000 1.128 38 T CB 0.066 69.108 68.868 0.290 0.000 0.891 38 T HN 0.026 nan 8.240 nan 0.000 0.492 39 L N 0.278 121.640 121.223 0.232 0.000 2.179 39 L HA 0.207 4.547 4.340 0.000 0.000 0.208 39 L C 2.243 179.194 176.870 0.136 0.000 1.096 39 L CA 1.002 55.974 54.840 0.219 0.000 0.779 39 L CB -0.848 41.351 42.059 0.234 0.000 0.922 39 L HN 0.327 nan 8.230 nan 0.000 0.443 40 L N -0.116 121.144 121.223 0.063 0.000 2.478 40 L HA -0.093 4.247 4.340 0.000 0.000 0.223 40 L C 2.096 178.977 176.870 0.019 0.000 1.140 40 L CA 0.932 55.776 54.840 0.006 0.000 0.842 40 L CB -1.153 40.848 42.059 -0.098 0.000 0.953 40 L HN 0.426 nan 8.230 nan 0.000 0.452 41 N N 0.873 119.594 118.700 0.034 0.000 2.402 41 N HA -0.041 4.699 4.740 0.000 0.000 0.174 41 N C 1.382 176.921 175.510 0.049 0.000 1.027 41 N CA 0.952 54.011 53.050 0.015 0.000 0.891 41 N CB 0.619 39.081 38.487 -0.042 0.000 1.016 41 N HN 0.180 nan 8.380 nan 0.000 0.439 42 A N -0.096 122.784 122.820 0.101 0.000 2.327 42 A HA 0.502 4.822 4.320 0.000 0.000 0.228 42 A C 0.665 178.301 177.584 0.087 0.000 1.275 42 A CA 0.138 52.253 52.037 0.129 0.000 0.875 42 A CB -0.337 18.817 19.000 0.257 0.000 0.925 42 A HN 0.319 nan 8.150 nan 0.000 0.493 43 A N -0.026 122.839 122.820 0.075 0.000 3.165 43 A HA 0.613 4.933 4.320 0.000 0.000 0.331 43 A C 0.479 178.106 177.584 0.073 0.000 1.034 43 A CA 0.085 52.161 52.037 0.065 0.000 0.906 43 A CB -0.105 18.928 19.000 0.055 0.000 1.054 43 A HN 0.239 nan 8.150 nan 0.000 0.484 44 T N -0.876 113.734 114.554 0.094 0.000 1.999 44 T HA 0.195 4.545 4.350 0.000 0.000 0.176 44 T C 0.778 175.609 174.700 0.217 0.000 0.685 44 T CA 0.461 62.664 62.100 0.171 0.000 1.245 44 T CB -0.388 68.649 68.868 0.282 0.000 2.785 44 T HN 0.573 nan 8.240 nan 0.000 0.425 45 Y N 1.468 121.821 120.300 0.088 0.000 2.465 45 Y HA 0.514 5.064 4.550 0.000 0.000 0.311 45 Y C 1.371 177.327 175.900 0.093 0.000 1.204 45 Y CA -0.400 57.761 58.100 0.103 0.000 1.272 45 Y CB -1.149 37.350 38.460 0.064 0.000 1.083 45 Y HN 0.265 nan 8.280 nan 0.000 0.508 46 E N 0.163 120.207 120.200 -0.259 0.000 2.153 46 E HA -0.192 4.158 4.350 0.000 0.000 0.194 46 E C 1.644 178.211 176.600 -0.054 0.000 0.988 46 E CA 1.448 57.707 56.400 -0.235 0.000 0.811 46 E CB -0.633 29.011 29.700 -0.093 0.000 0.746 46 E HN 0.717 nan 8.360 nan 0.000 0.466 47 Y N 0.946 121.206 120.300 -0.067 0.000 2.145 47 Y HA -0.096 4.454 4.550 0.000 0.000 0.286 47 Y C 0.903 176.795 175.900 -0.012 0.000 1.145 47 Y CA 1.530 59.617 58.100 -0.021 0.000 1.148 47 Y CB 0.157 38.623 38.460 0.010 0.000 0.981 47 Y HN -0.183 nan 8.280 nan 0.000 0.507 48 R N 1.054 121.402 120.500 -0.253 0.000 3.130 48 R HA 0.083 4.423 4.340 0.000 0.000 0.348 48 R C -0.113 176.127 176.300 -0.101 0.000 1.241 48 R CA 0.071 55.987 56.100 -0.308 0.000 1.141 48 R CB -0.096 30.085 30.300 -0.197 0.000 1.453 48 R HN 0.310 nan 8.270 nan 0.000 0.590 49 D N -0.013 120.306 120.400 -0.136 0.000 2.424 49 D HA 0.105 4.745 4.640 0.000 0.000 0.220 49 D C 0.790 177.047 176.300 -0.070 0.000 1.150 49 D CA 0.205 54.138 54.000 -0.112 0.000 0.831 49 D CB 0.651 41.299 40.800 -0.253 0.000 0.981 49 D HN 0.048 nan 8.370 nan 0.000 0.500 50 R N -0.161 120.290 120.500 -0.082 0.000 2.549 50 R HA 0.166 4.506 4.340 0.000 0.000 0.361 50 R C 1.256 177.515 176.300 -0.069 0.000 0.969 50 R CA 0.011 56.068 56.100 -0.072 0.000 1.158 50 R CB 1.138 31.391 30.300 -0.078 0.000 1.456 50 R HN -0.036 nan 8.270 nan 0.000 0.540 51 R N 0.033 120.494 120.500 -0.065 0.000 2.306 51 R HA 0.201 4.541 4.340 0.000 0.000 0.183 51 R C 1.494 177.788 176.300 -0.011 0.000 0.937 51 R CA 0.664 56.734 56.100 -0.051 0.000 1.118 51 R CB -0.637 29.613 30.300 -0.083 0.000 1.224 51 R HN -0.066 nan 8.270 nan 0.000 0.597 52 N N 1.079 119.780 118.700 0.001 0.000 2.348 52 N HA -0.195 4.545 4.740 0.000 0.000 0.185 52 N C 1.043 176.596 175.510 0.071 0.000 1.019 52 N CA 1.052 54.129 53.050 0.044 0.000 0.880 52 N CB 0.115 38.648 38.487 0.077 0.000 0.965 52 N HN 0.073 nan 8.380 nan 0.000 0.437 53 K N 1.887 122.326 120.400 0.066 0.000 2.360 53 K HA -0.118 4.202 4.320 0.000 0.000 0.201 53 K C 1.859 178.537 176.600 0.130 0.000 1.046 53 K CA 0.926 57.273 56.287 0.100 0.000 0.940 53 K CB -0.176 32.358 32.500 0.056 0.000 0.748 53 K HN 0.187 nan 8.250 nan 0.000 0.465 54 K N 0.364 120.818 120.400 0.090 0.000 2.103 54 K HA -0.177 4.143 4.320 0.000 0.000 0.207 54 K C 1.814 178.504 176.600 0.150 0.000 1.048 54 K CA 1.472 57.829 56.287 0.116 0.000 0.930 54 K CB -0.048 32.497 32.500 0.075 0.000 0.716 54 K HN 0.107 nan 8.250 nan 0.000 0.444 55 R N 0.468 121.037 120.500 0.115 0.000 2.127 55 R HA -0.128 4.212 4.340 0.000 0.000 0.238 55 R C 2.055 178.420 176.300 0.108 0.000 1.134 55 R CA 1.539 57.698 56.100 0.098 0.000 0.975 55 R CB -0.230 30.114 30.300 0.073 0.000 0.865 55 R HN 0.387 nan 8.270 nan 0.000 0.447 56 D N -0.134 120.355 120.400 0.148 0.000 2.091 56 D HA -0.100 4.540 4.640 0.000 0.000 0.199 56 D C 1.182 177.563 176.300 0.135 0.000 0.980 56 D CA 1.078 55.164 54.000 0.143 0.000 0.831 56 D CB 0.075 41.001 40.800 0.210 0.000 0.987 56 D HN 0.067 nan 8.370 nan 0.000 0.460 57 F N 0.632 120.607 119.950 0.043 0.000 2.802 57 F HA 0.051 4.578 4.527 0.000 0.000 0.300 57 F C 2.146 177.997 175.800 0.086 0.000 1.168 57 F CA 0.128 58.162 58.000 0.057 0.000 1.433 57 F CB 0.023 39.080 39.000 0.095 0.000 1.115 57 F HN -0.155 nan 8.300 nan 0.000 0.582 58 R N 0.624 121.238 120.500 0.190 0.000 2.119 58 R HA -0.008 4.332 4.340 0.000 0.000 0.222 58 R C 1.428 177.764 176.300 0.060 0.000 1.088 58 R CA 0.781 56.972 56.100 0.152 0.000 0.984 58 R CB -0.218 30.154 30.300 0.121 0.000 0.884 58 R HN -0.102 nan 8.270 nan 0.000 0.447 59 R N 0.380 120.873 120.500 -0.012 0.000 4.624 59 R HA 0.121 4.461 4.340 0.000 0.000 0.214 59 R C 0.037 176.210 176.300 -0.212 0.000 2.026 59 R CA 0.195 56.238 56.100 -0.094 0.000 1.676 59 R CB -0.331 29.912 30.300 -0.096 0.000 1.291 59 R HN 0.220 nan 8.270 nan 0.000 0.739 60 L N -1.709 119.372 121.223 -0.235 0.000 3.383 60 L HA 0.213 4.553 4.340 0.000 0.000 0.169 60 L C 0.125 176.644 176.870 -0.585 0.000 1.161 60 L CA 0.347 54.877 54.840 -0.517 0.000 0.847 60 L CB -0.634 41.028 42.059 -0.662 0.000 1.514 60 L HN 0.334 nan 8.230 nan 0.000 0.582 61 W N 3.774 125.032 121.300 -0.069 0.000 1.828 61 W HA 0.302 4.962 4.660 0.000 0.000 0.470 61 W C -0.291 176.121 176.519 -0.178 0.000 0.786 61 W CA 0.118 57.398 57.345 -0.109 0.000 1.816 61 W CB -0.219 29.209 29.460 -0.052 0.000 1.798 61 W HN 0.225 nan 8.180 nan 0.000 0.252 62 I N -0.696 119.754 120.570 -0.200 0.000 2.739 62 I HA 0.026 4.196 4.170 0.000 0.000 0.309 62 I C 0.144 176.118 176.117 -0.239 0.000 1.422 62 I CA 0.009 61.148 61.300 -0.269 0.000 0.738 62 I CB -0.637 37.323 38.000 -0.066 0.000 2.327 62 I HN 0.062 nan 8.210 nan 0.000 0.758 63 Q N 0.429 120.065 119.800 -0.273 0.000 2.142 63 Q HA 0.267 4.607 4.340 0.000 0.000 0.216 63 Q C 1.770 177.634 176.000 -0.226 0.000 0.708 63 Q CA 0.542 56.210 55.803 -0.226 0.000 0.879 63 Q CB 0.887 29.486 28.738 -0.232 0.000 1.261 63 Q HN 0.444 nan 8.270 nan 0.000 0.452 64 R N 0.867 121.214 120.500 -0.256 0.000 2.074 64 R HA 0.152 4.492 4.340 0.000 0.000 0.218 64 R C 1.881 178.117 176.300 -0.107 0.000 1.137 64 R CA 1.085 57.094 56.100 -0.152 0.000 0.998 64 R CB -0.758 29.458 30.300 -0.141 0.000 0.895 64 R HN 0.158 nan 8.270 nan 0.000 0.442 65 I N 1.774 122.287 120.570 -0.095 0.000 3.001 65 I HA -0.052 4.118 4.170 0.000 0.000 0.268 65 I C 1.450 177.282 176.117 -0.475 0.000 1.267 65 I CA 0.881 62.060 61.300 -0.202 0.000 1.472 65 I CB -0.520 37.379 38.000 -0.169 0.000 1.089 65 I HN 0.342 nan 8.210 nan 0.000 0.468 66 N N 1.731 120.127 118.700 -0.508 0.000 2.028 66 N HA -0.066 4.674 4.740 0.000 0.000 0.194 66 N C 0.480 175.910 175.510 -0.132 0.000 1.050 66 N CA 1.914 54.753 53.050 -0.351 0.000 0.848 66 N CB -0.031 38.326 38.487 -0.216 0.000 1.038 66 N HN 0.276 nan 8.380 nan 0.000 0.423 67 A N -1.835 120.884 122.820 -0.167 0.000 2.913 67 A HA 0.542 4.862 4.320 0.000 0.000 0.284 67 A C 0.618 178.081 177.584 -0.202 0.000 1.273 67 A CA -0.121 51.811 52.037 -0.175 0.000 0.899 67 A CB 0.029 18.966 19.000 -0.107 0.000 1.444 67 A HN 0.407 nan 8.150 nan 0.000 0.586 68 G N 1.354 109.997 108.800 -0.261 0.000 2.679 68 G HA2 0.319 4.279 3.960 0.000 0.000 0.214 68 G HA3 0.319 4.279 3.960 0.000 0.000 0.214 68 G C 1.068 175.811 174.900 -0.261 0.000 1.315 68 G CA 0.797 45.760 45.100 -0.229 0.000 0.836 68 G HN 1.710 nan 8.290 nan 0.000 0.580 69 A N 1.113 123.682 122.820 -0.418 0.000 3.056 69 A HA 0.389 4.709 4.320 0.000 0.000 0.274 69 A C 1.688 178.902 177.584 -0.617 0.000 1.661 69 A CA 0.008 51.754 52.037 -0.485 0.000 1.363 69 A CB -0.436 18.215 19.000 -0.582 0.000 1.139 69 A HN 0.593 nan 8.150 nan 0.000 0.598 70 R N 1.105 121.409 120.500 -0.327 0.000 2.303 70 R HA -0.126 4.214 4.340 0.000 0.000 0.225 70 R C 0.926 177.134 176.300 -0.154 0.000 1.114 70 R CA 1.452 57.420 56.100 -0.220 0.000 1.007 70 R CB -0.946 29.282 30.300 -0.120 0.000 0.861 70 R HN 0.682 nan 8.270 nan 0.000 0.471 71 L N -2.181 118.942 121.223 -0.168 0.000 2.700 71 L HA 0.094 4.434 4.340 0.000 0.000 0.240 71 L C 1.004 177.999 176.870 0.209 0.000 1.162 71 L CA 0.888 55.739 54.840 0.018 0.000 0.874 71 L CB -0.613 41.486 42.059 0.067 0.000 1.001 71 L HN 0.164 nan 8.230 nan 0.000 0.447 72 H N -0.388 118.685 119.070 0.004 0.000 2.570 72 H HA 0.478 5.034 4.556 0.000 0.000 0.268 72 H C 1.706 177.061 175.328 0.045 0.000 1.175 72 H CA -0.045 56.020 56.048 0.027 0.000 1.686 72 H CB 0.289 30.058 29.762 0.012 0.000 1.456 72 H HN 0.260 nan 8.280 nan 0.000 0.592 73 G N -0.386 108.527 108.800 0.188 0.000 3.791 73 G HA2 0.236 4.196 3.960 0.000 0.000 0.176 73 G HA3 0.236 4.196 3.960 0.000 0.000 0.176 73 G C -0.670 174.292 174.900 0.104 0.000 1.298 73 G CA 0.042 45.243 45.100 0.167 0.000 0.928 73 G HN 0.166 nan 8.290 nan 0.000 0.546 74 M N 0.351 119.983 119.600 0.053 0.000 7.127 74 M HA -0.167 4.313 4.480 0.000 0.000 0.157 74 M C 0.135 176.455 176.300 0.033 0.000 0.623 74 M CA 1.319 56.496 55.300 -0.206 0.000 1.296 74 M CB -1.025 31.426 32.600 -0.249 0.000 0.547 74 M HN 0.664 nan 8.290 nan 0.000 0.190 75 N N -0.514 118.179 118.700 -0.013 0.000 2.259 75 N HA -0.057 4.683 4.740 0.000 0.000 0.321 75 N C 0.547 176.192 175.510 0.225 0.000 0.912 75 N CA 1.275 54.449 53.050 0.208 0.000 0.627 75 N CB 0.386 39.132 38.487 0.432 0.000 2.191 75 N HN 0.924 nan 8.380 nan 0.000 0.910 76 Y N 1.448 121.739 120.300 -0.015 0.000 2.763 76 Y HA -0.432 4.118 4.550 0.000 0.000 0.475 76 Y C 1.841 177.819 175.900 0.130 0.000 1.111 76 Y CA 3.287 61.396 58.100 0.014 0.000 2.854 76 Y CB -2.052 36.391 38.460 -0.028 0.000 1.106 76 Y HN 0.079 nan 8.280 nan 0.000 0.605 77 S N -0.079 115.333 115.700 -0.480 0.000 2.427 77 S HA -0.214 4.256 4.470 0.000 0.000 0.231 77 S C 1.109 175.607 174.600 -0.170 0.000 1.045 77 S CA 2.672 60.574 58.200 -0.496 0.000 1.154 77 S CB -0.950 62.124 63.200 -0.210 0.000 1.093 77 S HN 0.793 nan 8.310 nan 0.000 0.422 78 T N 0.734 115.274 114.554 -0.024 0.000 4.098 78 T HA 0.396 4.746 4.350 0.000 0.000 0.291 78 T C -0.352 174.404 174.700 0.092 0.000 1.440 78 T CA -0.022 62.082 62.100 0.007 0.000 1.164 78 T CB -0.466 68.408 68.868 0.010 0.000 1.313 78 T HN 0.456 nan 8.240 nan 0.000 0.951 79 F N 0.143 120.055 119.950 -0.063 0.000 2.958 79 F HA 0.226 4.753 4.527 0.000 0.000 0.418 79 F C 1.096 176.884 175.800 -0.020 0.000 0.961 79 F CA -0.344 57.645 58.000 -0.020 0.000 0.919 79 F CB 0.181 39.191 39.000 0.017 0.000 1.395 79 F HN 0.154 nan 8.300 nan 0.000 0.545 80 I N 0.699 121.353 120.570 0.140 0.000 2.567 80 I HA -0.207 3.963 4.170 0.000 0.000 0.257 80 I C 1.594 177.743 176.117 0.054 0.000 1.184 80 I CA 1.291 62.641 61.300 0.084 0.000 1.451 80 I CB -1.410 36.575 38.000 -0.025 0.000 1.089 80 I HN 0.229 nan 8.210 nan 0.000 0.441 81 N N 1.194 119.897 118.700 0.006 0.000 2.501 81 N HA -0.005 4.735 4.740 0.000 0.000 0.195 81 N C 1.587 177.074 175.510 -0.038 0.000 1.213 81 N CA 0.719 53.754 53.050 -0.024 0.000 0.864 81 N CB 0.021 38.477 38.487 -0.051 0.000 0.999 81 N HN 0.303 nan 8.380 nan 0.000 0.454 82 G N -0.878 107.920 108.800 -0.003 0.000 2.724 82 G HA2 0.078 4.038 3.960 0.000 0.000 0.205 82 G HA3 0.078 4.038 3.960 0.000 0.000 0.205 82 G C 1.258 176.215 174.900 0.095 0.000 1.112 82 G CA -0.108 44.989 45.100 -0.005 0.000 0.793 82 G HN 0.223 nan 8.290 nan 0.000 0.526 83 L N 0.367 121.672 121.223 0.136 0.000 1.932 83 L HA 0.046 4.386 4.340 0.000 0.000 0.217 83 L C 1.888 178.801 176.870 0.072 0.000 1.077 83 L CA 1.099 56.012 54.840 0.122 0.000 0.765 83 L CB -0.301 41.830 42.059 0.120 0.000 0.888 83 L HN 0.056 nan 8.230 nan 0.000 0.433 84 K N 0.280 120.710 120.400 0.051 0.000 2.449 84 K HA -0.000 4.320 4.320 0.000 0.000 0.237 84 K C 0.598 177.210 176.600 0.020 0.000 1.265 84 K CA 0.198 56.503 56.287 0.031 0.000 1.193 84 K CB 0.028 32.541 32.500 0.022 0.000 1.515 84 K HN 0.075 nan 8.250 nan 0.000 0.259 85 R N 0.373 120.887 120.500 0.024 0.000 2.471 85 R HA 0.232 4.572 4.340 0.000 0.000 0.326 85 R C -0.716 175.595 176.300 0.017 0.000 0.875 85 R CA 0.199 56.306 56.100 0.011 0.000 1.102 85 R CB 0.607 30.907 30.300 0.000 0.000 1.749 85 R HN 0.352 nan 8.270 nan 0.000 0.487 86 A N -0.029 122.806 122.820 0.026 0.000 2.298 86 A HA 0.401 4.721 4.320 0.000 0.000 0.302 86 A C 0.345 177.940 177.584 0.018 0.000 1.177 86 A CA -0.540 51.512 52.037 0.026 0.000 0.912 86 A CB 0.456 19.476 19.000 0.035 0.000 1.331 86 A HN 0.263 nan 8.150 nan 0.000 0.504 87 N N -0.556 118.153 118.700 0.016 0.000 2.039 87 N HA -0.069 4.671 4.740 0.000 0.000 0.193 87 N C 0.111 175.627 175.510 0.011 0.000 1.044 87 N CA 1.645 54.702 53.050 0.011 0.000 0.847 87 N CB -0.157 38.335 38.487 0.010 0.000 1.030 87 N HN 0.564 nan 8.380 nan 0.000 0.422 88 I N 0.940 121.518 120.570 0.013 0.000 2.796 88 I HA 0.055 4.225 4.170 0.000 0.000 0.277 88 I C 0.732 176.858 176.117 0.015 0.000 1.331 88 I CA -0.289 61.018 61.300 0.012 0.000 0.983 88 I CB 1.518 39.523 38.000 0.008 0.000 1.410 88 I HN -0.032 nan 8.210 nan 0.000 0.561 89 D N 3.140 123.552 120.400 0.019 0.000 2.087 89 D HA -0.128 4.512 4.640 0.000 0.000 0.218 89 D C 1.625 177.937 176.300 0.020 0.000 0.982 89 D CA 1.867 55.882 54.000 0.025 0.000 0.900 89 D CB 0.452 41.271 40.800 0.032 0.000 1.072 89 D HN 0.259 nan 8.370 nan 0.000 0.459 90 L N -0.082 121.152 121.223 0.019 0.000 4.155 90 L HA -0.321 4.019 4.340 0.000 0.000 0.053 90 L C 0.854 177.733 176.870 0.016 0.000 4.015 90 L CA 1.892 56.741 54.840 0.015 0.000 0.957 90 L CB -2.193 39.872 42.059 0.010 0.000 3.356 90 L HN 0.349 nan 8.230 nan 0.000 0.924 91 N N 0.911 119.617 118.700 0.010 0.000 2.226 91 N HA -0.056 4.684 4.740 0.000 0.000 0.232 91 N C 0.780 176.296 175.510 0.010 0.000 1.255 91 N CA 0.997 54.050 53.050 0.005 0.000 0.855 91 N CB 0.616 39.101 38.487 -0.003 0.000 1.095 91 N HN 0.287 nan 8.380 nan 0.000 0.444 92 R N 0.630 121.131 120.500 0.002 0.000 2.890 92 R HA 0.133 4.473 4.340 0.000 0.000 0.101 92 R C -0.101 176.180 176.300 -0.031 0.000 1.054 92 R CA -0.200 55.904 56.100 0.007 0.000 0.858 92 R CB -0.612 29.707 30.300 0.031 0.000 0.757 92 R HN 0.688 nan 8.270 nan 0.000 0.370 93 K N 1.198 121.579 120.400 -0.032 0.000 2.229 93 K HA 0.180 4.500 4.320 0.000 0.000 0.250 93 K C 0.751 177.270 176.600 -0.136 0.000 1.016 93 K CA 0.295 56.522 56.287 -0.100 0.000 0.866 93 K CB 0.554 33.031 32.500 -0.038 0.000 1.028 93 K HN 0.161 nan 8.250 nan 0.000 0.514 94 V N -2.109 117.669 119.914 -0.227 0.000 0.402 94 V HA -0.302 3.818 4.120 0.000 0.000 0.092 94 V C 1.247 177.185 176.094 -0.260 0.000 2.689 94 V CA 1.600 63.776 62.300 -0.208 0.000 3.787 94 V CB -1.460 30.299 31.823 -0.107 0.000 1.047 94 V HN 0.800 nan 8.190 nan 0.000 1.102 95 L N 0.881 121.978 121.223 -0.209 0.000 2.622 95 L HA 0.443 4.783 4.340 0.000 0.000 0.233 95 L C 2.032 178.746 176.870 -0.261 0.000 1.156 95 L CA 2.280 57.016 54.840 -0.174 0.000 0.866 95 L CB -0.162 41.838 42.059 -0.097 0.000 0.980 95 L HN 0.496 nan 8.230 nan 0.000 0.448 96 A N -1.368 121.155 122.820 -0.495 0.000 1.956 96 A HA -0.002 4.318 4.320 0.000 0.000 0.212 96 A C 1.791 178.662 177.584 -1.189 0.000 1.188 96 A CA 0.893 52.420 52.037 -0.850 0.000 0.675 96 A CB -0.297 17.999 19.000 -1.173 0.000 0.845 96 A HN 0.415 nan 8.150 nan 0.000 0.455 97 D N 0.185 119.899 120.400 -1.144 0.000 2.178 97 D HA -0.086 4.554 4.640 0.000 0.000 0.202 97 D C 1.564 177.742 176.300 -0.202 0.000 0.974 97 D CA 0.801 54.369 54.000 -0.721 0.000 0.841 97 D CB -0.009 40.557 40.800 -0.389 0.000 0.953 97 D HN 0.329 nan 8.370 nan 0.000 0.478 98 I N 0.718 121.164 120.570 -0.206 0.000 2.584 98 I HA 0.004 4.174 4.170 0.000 0.000 0.255 98 I C 2.230 178.320 176.117 -0.045 0.000 1.145 98 I CA 0.423 61.671 61.300 -0.087 0.000 1.462 98 I CB -1.184 36.763 38.000 -0.088 0.000 1.102 98 I HN -0.078 nan 8.210 nan 0.000 0.433 99 A N 0.962 123.744 122.820 -0.063 0.000 2.178 99 A HA -0.017 4.303 4.320 0.000 0.000 0.218 99 A C 2.321 179.981 177.584 0.127 0.000 1.157 99 A CA 1.412 53.474 52.037 0.041 0.000 0.689 99 A CB -0.495 18.557 19.000 0.086 0.000 0.787 99 A HN 0.381 nan 8.150 nan 0.000 0.465 100 A N -1.394 121.515 122.820 0.147 0.000 2.206 100 A HA 0.103 4.423 4.320 0.000 0.000 0.211 100 A C 2.097 179.744 177.584 0.105 0.000 1.158 100 A CA 0.770 52.922 52.037 0.192 0.000 0.761 100 A CB -0.255 18.911 19.000 0.276 0.000 0.801 100 A HN 0.366 nan 8.150 nan 0.000 0.473 101 R N 0.416 120.949 120.500 0.056 0.000 1.906 101 R HA 0.145 4.485 4.340 0.000 0.000 0.186 101 R C -0.108 176.189 176.300 -0.005 0.000 1.615 101 R CA 0.385 56.499 56.100 0.024 0.000 1.265 101 R CB -0.795 29.509 30.300 0.007 0.000 0.976 101 R HN 0.344 nan 8.270 nan 0.000 0.487 102 E N 1.755 121.931 120.200 -0.040 0.000 2.217 102 E HA 0.118 4.468 4.350 0.000 0.000 0.279 102 E C -1.983 174.523 176.600 -0.156 0.000 1.068 102 E CA -1.544 54.807 56.400 -0.081 0.000 0.882 102 E CB 1.374 31.020 29.700 -0.090 0.000 1.039 102 E HN 0.102 nan 8.360 nan 0.000 0.418 103 P HA -0.078 nan 4.420 nan 0.000 0.226 103 P C -0.429 176.560 177.300 -0.517 0.000 1.153 103 P CA 0.826 63.787 63.100 -0.232 0.000 0.777 103 P CB 0.318 31.991 31.700 -0.045 0.000 0.794 104 E N -0.276 119.718 120.200 -0.342 0.000 2.424 104 E HA 0.194 4.544 4.350 0.000 0.000 0.237 104 E C 0.778 177.143 176.600 -0.391 0.000 1.381 104 E CA -0.258 55.952 56.400 -0.317 0.000 1.587 104 E CB -0.268 29.339 29.700 -0.154 0.000 1.398 104 E HN 0.175 nan 8.360 nan 0.000 0.439 105 A N 0.869 123.250 122.820 -0.733 0.000 2.345 105 A HA 0.145 4.465 4.320 0.000 0.000 0.225 105 A C 0.095 177.464 177.584 -0.358 0.000 1.243 105 A CA -0.164 51.580 52.037 -0.489 0.000 0.875 105 A CB -0.272 18.498 19.000 -0.384 0.000 0.929 105 A HN 0.343 nan 8.150 nan 0.000 0.502 106 F N -2.646 117.327 119.950 0.040 0.000 3.015 106 F HA 0.444 4.971 4.527 0.000 0.000 0.415 106 F C -0.086 175.711 175.800 -0.005 0.000 1.185 106 F CA -1.038 56.988 58.000 0.044 0.000 1.188 106 F CB -0.528 38.527 39.000 0.092 0.000 2.558 106 F HN -0.051 nan 8.300 nan 0.000 0.587 107 K N 1.411 121.834 120.400 0.038 0.000 2.386 107 K HA 0.662 4.982 4.320 0.000 0.000 0.237 107 K C 1.429 178.021 176.600 -0.014 0.000 1.122 107 K CA 0.711 56.986 56.287 -0.020 0.000 0.838 107 K CB 0.241 32.713 32.500 -0.047 0.000 1.364 107 K HN 0.353 nan 8.250 nan 0.000 0.440 108 A N 1.574 124.392 122.820 -0.003 0.000 2.532 108 A HA 0.259 4.579 4.320 0.000 0.000 0.273 108 A C 0.066 177.670 177.584 0.033 0.000 1.342 108 A CA -0.143 51.898 52.037 0.008 0.000 0.929 108 A CB 0.082 19.082 19.000 -0.000 0.000 1.051 108 A HN 0.297 nan 8.150 nan 0.000 0.521 109 L N 0.650 121.911 121.223 0.064 0.000 2.511 109 L HA 0.416 4.756 4.340 0.000 0.000 0.252 109 L C -0.523 176.447 176.870 0.167 0.000 1.542 109 L CA 0.351 55.255 54.840 0.106 0.000 0.822 109 L CB 0.400 42.521 42.059 0.103 0.000 1.050 109 L HN 0.131 nan 8.230 nan 0.000 0.516 110 V N 0.149 120.145 119.914 0.138 0.000 5.538 110 V HA 0.106 4.226 4.120 0.000 0.000 0.108 110 V C -0.189 176.004 176.094 0.166 0.000 1.027 110 V CA 0.346 62.748 62.300 0.170 0.000 1.178 110 V CB 0.431 32.294 31.823 0.067 0.000 1.799 110 V HN 0.553 nan 8.190 nan 0.000 0.592 111 D N 1.615 122.074 120.400 0.099 0.000 2.801 111 D HA 0.540 5.180 4.640 0.000 0.000 0.232 111 D C 0.057 176.390 176.300 0.054 0.000 1.128 111 D CA 0.803 54.845 54.000 0.071 0.000 1.003 111 D CB 0.509 41.336 40.800 0.045 0.000 1.110 111 D HN 0.551 nan 8.370 nan 0.000 0.477 112 A N 0.567 123.428 122.820 0.068 0.000 2.455 112 A HA 0.434 4.754 4.320 0.000 0.000 0.233 112 A C 0.888 178.511 177.584 0.065 0.000 0.968 112 A CA 0.115 52.185 52.037 0.054 0.000 1.189 112 A CB -0.267 18.766 19.000 0.055 0.000 1.175 112 A HN 0.505 nan 8.150 nan 0.000 0.451 113 S N -1.982 113.759 115.700 0.068 0.000 1.540 113 S HA 0.040 4.510 4.470 0.000 0.000 0.173 113 S C 1.275 175.877 174.600 0.002 0.000 0.670 113 S CA 0.554 58.788 58.200 0.056 0.000 1.643 113 S CB -0.720 62.554 63.200 0.123 0.000 0.977 113 S HN 0.330 nan 8.310 nan 0.000 0.367 114 R N 3.114 123.639 120.500 0.043 0.000 2.103 114 R HA -0.079 4.261 4.340 0.000 0.000 0.234 114 R C 1.111 177.356 176.300 -0.092 0.000 1.132 114 R CA 2.361 58.446 56.100 -0.025 0.000 0.925 114 R CB -0.307 30.044 30.300 0.084 0.000 0.842 114 R HN 0.729 nan 8.270 nan 0.000 0.430 115 N N -0.401 118.277 118.700 -0.036 0.000 2.389 115 N HA 0.065 4.805 4.740 0.000 0.000 0.260 115 N C -1.051 174.440 175.510 -0.031 0.000 1.191 115 N CA 0.159 53.184 53.050 -0.041 0.000 0.885 115 N CB 1.251 39.726 38.487 -0.020 0.000 1.162 115 N HN 0.143 nan 8.380 nan 0.000 0.512 116 A N 1.062 123.862 122.820 -0.033 0.000 3.048 116 A HA 0.285 4.605 4.320 0.000 0.000 0.264 116 A C 0.802 178.367 177.584 -0.032 0.000 1.796 116 A CA -0.417 51.608 52.037 -0.021 0.000 1.445 116 A CB -0.082 18.913 19.000 -0.009 0.000 1.074 116 A HN 0.250 nan 8.150 nan 0.000 0.621 117 R N -0.149 120.332 120.500 -0.032 0.000 4.142 117 R HA 0.166 4.506 4.340 0.000 0.000 0.135 117 R C 0.483 176.769 176.300 -0.022 0.000 0.823 117 R CA 0.940 57.020 56.100 -0.033 0.000 0.963 117 R CB -0.351 29.923 30.300 -0.044 0.000 1.474 117 R HN 0.818 nan 8.270 nan 0.000 0.460 118 Q N 0.000 119.787 119.800 -0.021 0.000 2.315 118 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 118 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 118 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481