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 1r3m_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPX XSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 0.000 176.603 176.600 0.005 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 E N 1.489 121.692 120.200 0.004 0.000 2.338 2 E HA 0.178 4.530 4.350 0.003 0.000 0.272 2 E C -0.560 176.044 176.600 0.006 0.000 1.029 2 E CA -0.349 56.054 56.400 0.004 0.000 0.872 2 E CB 0.876 30.576 29.700 0.001 0.000 1.015 2 E HN 0.556 nan 8.360 nan 0.000 0.417 3 S N 2.793 118.497 115.700 0.008 0.000 2.603 3 S HA 0.293 4.765 4.470 0.003 0.000 0.268 3 S C 1.068 175.673 174.600 0.007 0.000 1.317 3 S CA -0.207 57.998 58.200 0.007 0.000 1.012 3 S CB 1.666 64.871 63.200 0.009 0.000 0.926 3 S HN 0.648 nan 8.310 nan 0.000 0.539 4 A N 1.979 124.797 122.820 -0.003 0.000 1.933 4 A HA 0.129 4.451 4.320 0.003 0.000 0.218 4 A C 2.370 179.964 177.584 0.018 0.000 1.175 4 A CA 1.708 53.732 52.037 -0.022 0.000 0.628 4 A CB -1.632 17.331 19.000 -0.062 0.000 0.814 4 A HN 1.337 nan 8.150 nan 0.000 0.444 5 A N -0.268 122.565 122.820 0.022 0.000 1.933 5 A HA 0.159 4.481 4.320 0.003 0.000 0.218 5 A C 2.452 180.102 177.584 0.110 0.000 1.175 5 A CA 2.076 54.148 52.037 0.057 0.000 0.628 5 A CB -0.839 18.175 19.000 0.023 0.000 0.814 5 A HN 1.009 nan 8.150 nan 0.000 0.444 6 A N -0.405 122.453 122.820 0.064 0.000 1.898 6 A HA -0.061 4.261 4.320 0.003 0.000 0.214 6 A C 2.108 179.718 177.584 0.043 0.000 1.183 6 A CA 1.708 53.777 52.037 0.053 0.000 0.622 6 A CB -0.395 18.620 19.000 0.026 0.000 0.824 6 A HN 0.521 nan 8.150 nan 0.000 0.444 7 K N -1.350 119.071 120.400 0.034 0.000 2.097 7 K HA -0.167 4.155 4.320 0.003 0.000 0.206 7 K C 1.761 178.360 176.600 -0.001 0.000 1.049 7 K CA 1.676 57.962 56.287 -0.000 0.000 0.933 7 K CB -0.314 32.185 32.500 -0.002 0.000 0.717 7 K HN 0.429 nan 8.250 nan 0.000 0.442 8 F N 1.943 121.877 119.950 -0.026 0.000 2.113 8 F HA -0.114 4.414 4.527 0.002 0.000 0.297 8 F C 1.828 177.652 175.800 0.039 0.000 1.103 8 F CA 1.601 59.637 58.000 0.060 0.000 1.248 8 F CB 0.014 39.072 39.000 0.096 0.000 0.999 8 F HN 0.096 nan 8.300 nan 0.000 0.475 9 E N 0.033 120.317 120.200 0.140 0.000 2.085 9 E HA -0.272 4.080 4.350 0.003 0.000 0.194 9 E C 2.294 178.852 176.600 -0.070 0.000 0.994 9 E CA 1.411 57.845 56.400 0.056 0.000 0.801 9 E CB -0.252 29.519 29.700 0.118 0.000 0.743 9 E HN 0.401 nan 8.360 nan 0.000 0.453 10 R N 0.865 121.313 120.500 -0.087 0.000 2.066 10 R HA -0.144 4.198 4.340 0.003 0.000 0.232 10 R C 2.055 178.237 176.300 -0.198 0.000 1.131 10 R CA 1.518 57.561 56.100 -0.095 0.000 0.955 10 R CB 0.012 30.266 30.300 -0.076 0.000 0.851 10 R HN 0.170 nan 8.270 nan 0.000 0.432 11 Q N -1.287 118.256 119.800 -0.429 0.000 2.245 11 Q HA -0.075 4.267 4.340 0.003 0.000 0.201 11 Q C 0.859 176.105 176.000 -1.257 0.000 0.955 11 Q CA 0.885 56.205 55.803 -0.807 0.000 0.870 11 Q CB 0.416 28.545 28.738 -1.015 0.000 0.945 11 Q HN 0.596 nan 8.270 nan 0.000 0.461 12 H N -2.331 116.347 119.070 -0.653 0.000 3.440 12 H HA 0.238 4.796 4.556 0.003 0.000 0.259 12 H C 0.098 175.207 175.328 -0.365 0.000 1.120 12 H CA -0.018 55.573 56.048 -0.763 0.000 1.191 12 H CB 0.856 29.946 29.762 -1.120 0.000 1.537 12 H HN 0.087 nan 8.280 nan 0.000 0.547 13 M N 1.270 120.805 119.600 -0.109 0.000 2.264 13 M HA 0.237 4.719 4.480 0.003 0.000 0.352 13 M C -0.482 175.897 176.300 0.132 0.000 1.173 13 M CA -0.031 55.300 55.300 0.051 0.000 1.075 13 M CB 1.601 34.253 32.600 0.087 0.000 1.621 13 M HN -0.006 nan 8.290 nan 0.000 0.457 14 D N 1.344 121.820 120.400 0.126 0.000 3.285 14 D HA 0.175 4.817 4.640 0.003 0.000 0.273 14 D C -0.967 175.464 176.300 0.218 0.000 1.295 14 D CA 0.011 54.107 54.000 0.160 0.000 0.762 14 D CB 0.693 41.602 40.800 0.182 0.000 1.379 14 D HN 0.396 nan 8.370 nan 0.000 0.612 15 S N 0.283 116.073 115.700 0.150 0.000 2.549 15 S HA 0.598 5.070 4.470 0.003 0.000 0.286 15 S C 0.999 175.678 174.600 0.131 0.000 1.314 15 S CA 0.711 58.996 58.200 0.142 0.000 1.062 15 S CB 1.267 64.528 63.200 0.102 0.000 0.865 15 S HN 0.714 nan 8.310 nan 0.000 0.498 16 G N 3.440 112.313 108.800 0.120 0.000 2.249 16 G HA2 -0.064 3.898 3.960 0.003 0.000 0.089 16 G HA3 -0.064 3.898 3.960 0.003 0.000 0.089 16 G C -1.097 173.810 174.900 0.011 0.000 1.206 16 G CA -0.743 44.392 45.100 0.058 0.000 1.190 16 G HN 0.592 nan 8.290 nan 0.000 0.454 17 N N 1.041 119.702 118.700 -0.064 0.000 2.443 17 N HA 0.573 5.315 4.740 0.003 0.000 0.295 17 N C 0.246 175.507 175.510 -0.414 0.000 1.076 17 N CA 0.121 53.074 53.050 -0.162 0.000 0.919 17 N CB 1.628 40.041 38.487 -0.122 0.000 1.176 17 N HN 0.603 nan 8.380 nan 0.000 0.487 18 S N 2.676 118.067 115.700 -0.515 0.000 2.573 18 S HA 0.205 4.677 4.470 0.003 0.000 0.277 18 S C -1.925 172.280 174.600 -0.658 0.000 1.346 18 S CA -0.888 56.772 58.200 -0.900 0.000 1.034 18 S CB 0.425 63.360 63.200 -0.441 0.000 0.879 18 S HN 0.507 nan 8.310 nan 0.000 0.528 23 S N 2.203 117.937 115.700 0.057 0.000 2.447 23 S HA 0.104 4.576 4.470 0.003 0.000 0.233 23 S C 1.257 175.914 174.600 0.096 0.000 1.006 23 S CA 1.373 59.614 58.200 0.070 0.000 0.957 23 S CB -0.747 62.482 63.200 0.048 0.000 0.773 23 S HN 0.483 nan 8.310 nan 0.000 0.507 24 N N 0.300 119.052 118.700 0.086 0.000 2.398 24 N HA 0.142 4.884 4.740 0.003 0.000 0.188 24 N C 0.936 176.495 175.510 0.081 0.000 1.122 24 N CA -0.021 53.074 53.050 0.074 0.000 0.866 24 N CB -0.469 38.044 38.487 0.043 0.000 0.970 24 N HN 0.567 nan 8.380 nan 0.000 0.462 25 Y N 0.372 120.660 120.300 -0.021 0.000 2.053 25 Y HA -0.355 4.197 4.550 0.003 0.000 0.277 25 Y C 2.192 178.044 175.900 -0.079 0.000 1.159 25 Y CA 1.817 59.879 58.100 -0.064 0.000 1.125 25 Y CB -0.689 37.730 38.460 -0.069 0.000 0.969 25 Y HN 0.113 nan 8.280 nan 0.000 0.492 26 c N 1.149 119.762 118.600 0.023 0.000 2.411 26 c HA -0.191 4.381 4.570 0.003 0.000 0.279 26 c C 2.472 176.501 174.090 -0.102 0.000 1.288 26 c CA 1.287 57.562 56.329 -0.089 0.000 1.764 26 c CB -1.439 41.143 42.510 0.120 0.000 1.974 26 c HN 0.648 nan 8.230 nan 0.000 0.498 27 N N 0.967 119.687 118.700 0.033 0.000 2.223 27 N HA -0.032 4.710 4.740 0.003 0.000 0.185 27 N C 1.579 177.075 175.510 -0.023 0.000 1.016 27 N CA 1.139 54.244 53.050 0.091 0.000 0.863 27 N CB -0.365 38.180 38.487 0.096 0.000 0.983 27 N HN 0.525 nan 8.380 nan 0.000 0.429 28 L N -0.196 120.951 121.223 -0.125 0.000 2.162 28 L HA 0.092 4.434 4.340 0.003 0.000 0.205 28 L C 2.112 178.836 176.870 -0.244 0.000 1.086 28 L CA 0.499 55.245 54.840 -0.156 0.000 0.778 28 L CB -0.197 41.768 42.059 -0.156 0.000 0.928 28 L HN 0.063 nan 8.230 nan 0.000 0.446 29 M N -0.824 118.508 119.600 -0.446 0.000 2.200 29 M HA -0.080 4.402 4.480 0.003 0.000 0.265 29 M C 2.257 178.436 176.300 -0.202 0.000 1.066 29 M CA 1.415 56.393 55.300 -0.536 0.000 1.127 29 M CB -0.590 31.246 32.600 -1.273 0.000 1.379 29 M HN 0.230 nan 8.290 nan 0.000 0.420 30 M N -0.941 118.555 119.600 -0.174 0.000 2.374 30 M HA -0.163 4.319 4.480 0.003 0.000 0.264 30 M C 2.449 178.726 176.300 -0.039 0.000 1.067 30 M CA 1.050 56.270 55.300 -0.133 0.000 1.103 30 M CB -1.450 30.866 32.600 -0.474 0.000 1.402 30 M HN 0.501 nan 8.290 nan 0.000 0.444 31 C N -0.917 118.366 119.300 -0.028 0.000 2.541 31 C HA -0.031 4.431 4.460 0.003 0.000 0.284 31 C C 3.090 178.069 174.990 -0.019 0.000 1.341 31 C CA 0.593 59.615 59.018 0.007 0.000 1.732 31 C CB -1.019 26.732 27.740 0.019 0.000 2.126 31 C HN 0.669 nan 8.230 nan 0.000 0.505 32 C N 2.267 121.533 119.300 -0.056 0.000 2.398 32 C HA -0.033 4.429 4.460 0.003 0.000 0.276 32 C C 2.611 177.576 174.990 -0.041 0.000 1.222 32 C CA 1.141 60.124 59.018 -0.058 0.000 1.746 32 C CB -1.430 26.251 27.740 -0.098 0.000 2.039 32 C HN 0.654 nan 8.230 nan 0.000 0.470 33 R N 0.249 120.727 120.500 -0.036 0.000 2.325 33 R HA 0.073 4.415 4.340 0.003 0.000 0.214 33 R C 0.478 176.761 176.300 -0.029 0.000 0.961 33 R CA 0.225 56.316 56.100 -0.015 0.000 1.086 33 R CB -0.441 29.888 30.300 0.049 0.000 1.037 33 R HN 0.450 nan 8.270 nan 0.000 0.493 34 K N -0.868 119.521 120.400 -0.019 0.000 3.192 34 K HA -0.155 4.167 4.320 0.003 0.000 0.278 34 K C 0.343 176.933 176.600 -0.017 0.000 1.164 34 K CA 0.795 57.075 56.287 -0.012 0.000 0.816 34 K CB -2.180 30.311 32.500 -0.016 0.000 1.256 34 K HN 0.244 nan 8.250 nan 0.000 0.497 35 M N -0.613 118.976 119.600 -0.019 0.000 2.419 35 M HA 0.061 4.543 4.480 0.003 0.000 0.252 35 M C 0.700 177.030 176.300 0.050 0.000 1.143 35 M CA 0.723 56.011 55.300 -0.022 0.000 0.985 35 M CB 0.450 32.998 32.600 -0.086 0.000 1.489 35 M HN 0.242 nan 8.290 nan 0.000 0.484 36 T N -3.114 111.495 114.554 0.092 0.000 3.252 36 T HA 0.283 4.635 4.350 0.003 0.000 0.286 36 T C 0.130 174.965 174.700 0.225 0.000 1.013 36 T CA -0.590 61.626 62.100 0.193 0.000 0.914 36 T CB 0.215 69.228 68.868 0.242 0.000 1.131 36 T HN 0.029 nan 8.240 nan 0.000 0.529 37 Q N 0.808 120.662 119.800 0.089 0.000 2.235 37 Q HA 0.592 4.934 4.340 0.003 0.000 0.250 37 Q C 1.407 177.333 176.000 -0.123 0.000 0.909 37 Q CA 0.418 56.263 55.803 0.069 0.000 0.910 37 Q CB 1.172 29.931 28.738 0.036 0.000 1.223 37 Q HN 0.455 nan 8.270 nan 0.000 0.432 38 G N 2.363 111.032 108.800 -0.219 0.000 2.674 38 G HA2 -0.369 3.593 3.960 0.003 0.000 0.236 38 G HA3 -0.369 3.593 3.960 0.003 0.000 0.236 38 G C 0.091 174.394 174.900 -0.995 0.000 1.178 38 G CA 1.211 46.053 45.100 -0.431 0.000 0.721 38 G HN 0.732 nan 8.290 nan 0.000 0.515 39 K N -1.576 118.279 120.400 -0.909 0.000 2.658 39 K HA 0.590 4.911 4.320 0.003 0.000 0.293 39 K C -0.978 175.480 176.600 -0.236 0.000 1.026 39 K CA -0.607 55.227 56.287 -0.754 0.000 0.871 39 K CB 0.526 32.824 32.500 -0.336 0.000 1.524 39 K HN 0.344 nan 8.250 nan 0.000 0.400 40 c N 1.352 119.957 118.600 0.008 0.000 2.369 40 c HA 0.363 4.935 4.570 0.003 0.000 0.358 40 c C 0.151 174.328 174.090 0.145 0.000 1.274 40 c CA -0.536 55.892 56.329 0.165 0.000 1.935 40 c CB 0.039 42.638 42.510 0.148 0.000 2.431 40 c HN 0.765 nan 8.230 nan 0.000 0.545 41 K N 4.001 124.522 120.400 0.202 0.000 2.349 41 K HA 0.132 4.454 4.320 0.003 0.000 0.288 41 K C -1.646 175.100 176.600 0.243 0.000 1.058 41 K CA -0.916 55.455 56.287 0.140 0.000 0.953 41 K CB 0.770 33.303 32.500 0.055 0.000 0.997 41 K HN 0.344 nan 8.250 nan 0.000 0.477 42 P HA -0.212 nan 4.420 nan 0.000 0.214 42 P C -0.444 176.982 177.300 0.209 0.000 1.169 42 P CA 0.907 64.101 63.100 0.157 0.000 0.908 42 P CB 0.224 31.976 31.700 0.087 0.000 0.791 43 V N -1.620 118.377 119.914 0.138 0.000 2.841 43 V HA 0.543 4.665 4.120 0.003 0.000 0.310 43 V C -0.638 175.469 176.094 0.023 0.000 1.090 43 V CA -0.599 61.764 62.300 0.105 0.000 0.930 43 V CB 2.000 33.873 31.823 0.084 0.000 1.014 43 V HN -0.014 nan 8.190 nan 0.000 0.425 44 N N 0.718 119.384 118.700 -0.055 0.000 2.446 44 N HA 0.636 5.378 4.740 0.003 0.000 0.272 44 N C -1.361 173.972 175.510 -0.295 0.000 1.127 44 N CA -0.261 52.669 53.050 -0.201 0.000 0.896 44 N CB 2.491 40.776 38.487 -0.337 0.000 1.658 44 N HN 0.673 nan 8.380 nan 0.000 0.483 45 T N 2.158 116.419 114.554 -0.488 0.000 2.841 45 T HA 0.540 4.892 4.350 0.003 0.000 0.283 45 T C -1.152 173.128 174.700 -0.699 0.000 1.000 45 T CA -0.217 61.534 62.100 -0.583 0.000 0.977 45 T CB 0.318 68.606 68.868 -0.966 0.000 0.979 45 T HN 0.255 nan 8.240 nan 0.000 0.446 46 F N 1.504 121.270 119.950 -0.307 0.000 2.450 46 F HA 0.621 5.150 4.527 0.003 0.000 0.332 46 F C 0.088 175.630 175.800 -0.431 0.000 1.093 46 F CA -0.964 56.854 58.000 -0.304 0.000 1.003 46 F CB 1.471 40.367 39.000 -0.173 0.000 1.151 46 F HN 0.177 nan 8.300 nan 0.000 0.474 47 V N 3.097 122.908 119.914 -0.170 0.000 2.483 47 V HA 0.235 4.357 4.120 0.003 0.000 0.295 47 V C 0.257 176.215 176.094 -0.227 0.000 1.035 47 V CA -0.640 61.576 62.300 -0.140 0.000 0.896 47 V CB 1.394 33.273 31.823 0.093 0.000 0.986 47 V HN 0.767 nan 8.190 nan 0.000 0.447 48 H N 0.904 120.034 119.070 0.100 0.000 2.586 48 H HA 0.293 4.851 4.556 0.004 0.000 0.273 48 H C 0.607 175.971 175.328 0.060 0.000 0.997 48 H CA -0.164 55.923 56.048 0.065 0.000 1.177 48 H CB 0.709 30.480 29.762 0.016 0.000 1.471 48 H HN 0.596 nan 8.280 nan 0.000 0.538 49 E N 1.316 121.601 120.200 0.141 0.000 2.405 49 E HA 0.091 4.442 4.350 0.003 0.000 0.253 49 E C 0.725 177.387 176.600 0.104 0.000 1.257 49 E CA -0.220 56.246 56.400 0.110 0.000 0.960 49 E CB 0.856 30.613 29.700 0.094 0.000 1.077 49 E HN 0.215 nan 8.360 nan 0.000 0.512 50 S N -0.088 115.662 115.700 0.083 0.000 2.603 50 S HA 0.037 4.509 4.470 0.003 0.000 0.268 50 S C 1.156 175.807 174.600 0.086 0.000 1.317 50 S CA -0.640 57.606 58.200 0.077 0.000 1.012 50 S CB 0.659 63.893 63.200 0.056 0.000 0.926 50 S HN 0.458 nan 8.310 nan 0.000 0.539 51 L N 2.437 123.712 121.223 0.086 0.000 2.081 51 L HA -0.020 4.322 4.340 0.003 0.000 0.212 51 L C 2.633 179.544 176.870 0.068 0.000 1.080 51 L CA 2.477 57.374 54.840 0.095 0.000 0.754 51 L CB -1.534 40.575 42.059 0.083 0.000 0.893 51 L HN 0.973 nan 8.230 nan 0.000 0.433 52 A N -1.042 121.807 122.820 0.048 0.000 1.877 52 A HA -0.220 4.102 4.320 0.003 0.000 0.216 52 A C 2.020 179.620 177.584 0.026 0.000 1.186 52 A CA 1.864 53.917 52.037 0.028 0.000 0.620 52 A CB -0.819 18.195 19.000 0.023 0.000 0.822 52 A HN 0.495 nan 8.150 nan 0.000 0.443 53 D N -0.488 119.935 120.400 0.039 0.000 2.144 53 D HA -0.085 4.557 4.640 0.003 0.000 0.199 53 D C 2.007 178.335 176.300 0.046 0.000 0.984 53 D CA 1.243 55.267 54.000 0.040 0.000 0.834 53 D CB -0.243 40.587 40.800 0.050 0.000 0.955 53 D HN 0.214 nan 8.370 nan 0.000 0.465 54 V N 0.772 120.727 119.914 0.068 0.000 2.379 54 V HA -0.170 3.952 4.120 0.003 0.000 0.245 54 V C 2.264 178.364 176.094 0.011 0.000 1.044 54 V CA 1.365 63.715 62.300 0.083 0.000 1.036 54 V CB -0.224 31.705 31.823 0.176 0.000 0.664 54 V HN 0.159 nan 8.190 nan 0.000 0.453 55 K N 0.457 120.854 120.400 -0.004 0.000 2.097 55 K HA -0.092 4.230 4.320 0.003 0.000 0.206 55 K C 2.257 178.806 176.600 -0.084 0.000 1.049 55 K CA 1.373 57.623 56.287 -0.061 0.000 0.933 55 K CB -0.410 32.066 32.500 -0.039 0.000 0.717 55 K HN 0.450 nan 8.250 nan 0.000 0.442 56 A N 1.248 124.039 122.820 -0.049 0.000 2.024 56 A HA -0.121 4.201 4.320 0.003 0.000 0.220 56 A C 2.256 179.793 177.584 -0.077 0.000 1.164 56 A CA 1.216 53.219 52.037 -0.057 0.000 0.643 56 A CB -0.640 18.347 19.000 -0.023 0.000 0.806 56 A HN 0.079 nan 8.150 nan 0.000 0.451 57 V N -0.836 119.041 119.914 -0.062 0.000 2.688 57 V HA -0.327 3.795 4.120 0.003 0.000 0.256 57 V C 2.263 178.269 176.094 -0.146 0.000 1.084 57 V CA 1.837 64.110 62.300 -0.046 0.000 1.103 57 V CB -1.187 30.633 31.823 -0.005 0.000 0.688 57 V HN 0.726 nan 8.190 nan 0.000 0.480 58 c N -0.184 118.232 118.600 -0.305 0.000 2.511 58 c HA 0.006 4.578 4.570 0.003 0.000 0.277 58 c C 2.445 176.057 174.090 -0.795 0.000 1.451 58 c CA 0.845 56.737 56.329 -0.728 0.000 1.735 58 c CB -1.404 40.800 42.510 -0.509 0.000 1.704 58 c HN 0.573 nan 8.230 nan 0.000 0.571 59 S N -0.454 115.032 115.700 -0.357 0.000 2.539 59 S HA 0.091 4.563 4.470 0.003 0.000 0.221 59 S C 0.832 175.399 174.600 -0.054 0.000 0.987 59 S CA -0.055 58.029 58.200 -0.192 0.000 0.929 59 S CB 0.269 63.404 63.200 -0.109 0.000 0.832 59 S HN 0.704 nan 8.310 nan 0.000 0.492 60 Q N 1.311 121.114 119.800 0.004 0.000 2.846 60 Q HA 0.333 4.675 4.340 0.003 0.000 0.185 60 Q C 0.066 176.192 176.000 0.209 0.000 1.105 60 Q CA -0.683 55.181 55.803 0.102 0.000 0.724 60 Q CB 0.243 29.023 28.738 0.071 0.000 4.033 60 Q HN 0.040 nan 8.270 nan 0.000 0.373 61 K N 1.870 122.348 120.400 0.129 0.000 2.419 61 K HA 0.002 4.324 4.320 0.003 0.000 0.282 61 K C -0.821 175.781 176.600 0.004 0.000 1.056 61 K CA 0.300 56.623 56.287 0.061 0.000 1.035 61 K CB 0.257 32.758 32.500 0.002 0.000 0.921 61 K HN 0.198 nan 8.250 nan 0.000 0.472 62 K N 2.707 123.055 120.400 -0.086 0.000 2.326 62 K HA 0.158 4.480 4.320 0.003 0.000 0.275 62 K C -0.255 176.189 176.600 -0.260 0.000 1.018 62 K CA -0.461 55.606 56.287 -0.366 0.000 0.962 62 K CB 1.042 33.356 32.500 -0.311 0.000 0.953 62 K HN 0.437 nan 8.250 nan 0.000 0.475 63 V N -1.273 118.450 119.914 -0.319 0.000 3.087 63 V HA 0.365 4.487 4.120 0.003 0.000 0.306 63 V C -0.388 175.582 176.094 -0.207 0.000 1.187 63 V CA -1.042 61.135 62.300 -0.205 0.000 0.999 63 V CB 1.896 33.625 31.823 -0.157 0.000 1.049 63 V HN 0.647 nan 8.190 nan 0.000 0.431 64 T N 2.462 116.929 114.554 -0.145 0.000 2.869 64 T HA 0.365 4.716 4.350 0.003 0.000 0.295 64 T C 0.322 174.955 174.700 -0.112 0.000 0.987 64 T CA 0.020 62.046 62.100 -0.122 0.000 1.109 64 T CB 0.374 69.188 68.868 -0.089 0.000 0.932 64 T HN 1.023 nan 8.240 nan 0.000 0.518 65 c N 3.318 121.854 118.600 -0.107 0.000 2.745 65 c HA 0.108 4.679 4.570 0.003 0.000 0.387 65 c C 2.257 176.301 174.090 -0.077 0.000 1.312 65 c CA -0.615 55.656 56.329 -0.096 0.000 2.204 65 c CB -0.129 42.325 42.510 -0.093 0.000 2.686 65 c HN 0.932 nan 8.230 nan 0.000 0.705 66 K N 1.359 121.718 120.400 -0.068 0.000 2.209 66 K HA -0.126 4.196 4.320 0.003 0.000 0.204 66 K C 1.215 177.787 176.600 -0.047 0.000 1.048 66 K CA 1.445 57.702 56.287 -0.050 0.000 0.940 66 K CB -0.163 32.316 32.500 -0.036 0.000 0.729 66 K HN 0.761 nan 8.250 nan 0.000 0.451 67 N N -0.394 118.271 118.700 -0.058 0.000 2.322 67 N HA 0.023 4.765 4.740 0.003 0.000 0.216 67 N C 0.849 176.327 175.510 -0.053 0.000 1.144 67 N CA 0.746 53.763 53.050 -0.055 0.000 0.830 67 N CB 0.546 38.990 38.487 -0.072 0.000 1.034 67 N HN 0.208 nan 8.380 nan 0.000 0.484 68 G N -0.649 108.119 108.800 -0.053 0.000 2.267 68 G HA2 -0.342 3.620 3.960 0.003 0.000 0.257 68 G HA3 -0.342 3.620 3.960 0.003 0.000 0.257 68 G C 0.027 174.895 174.900 -0.054 0.000 0.998 68 G CA 0.308 45.378 45.100 -0.049 0.000 0.620 68 G HN 0.508 nan 8.290 nan 0.000 0.529 69 Q N 0.329 120.093 119.800 -0.060 0.000 2.524 69 Q HA 0.413 4.755 4.340 0.003 0.000 0.246 69 Q C 1.217 177.175 176.000 -0.070 0.000 1.063 69 Q CA 1.145 56.913 55.803 -0.057 0.000 0.945 69 Q CB 0.383 29.087 28.738 -0.057 0.000 1.292 69 Q HN 0.563 nan 8.270 nan 0.000 0.518 70 T N -1.862 112.652 114.554 -0.066 0.000 3.331 70 T HA 0.136 4.488 4.350 0.003 0.000 0.282 70 T C 0.005 174.634 174.700 -0.118 0.000 1.010 70 T CA -0.623 61.420 62.100 -0.095 0.000 0.928 70 T CB -0.256 68.566 68.868 -0.077 0.000 1.154 70 T HN 0.579 nan 8.240 nan 0.000 0.516 71 N N 0.138 118.783 118.700 -0.092 0.000 2.401 71 N HA 0.218 4.960 4.740 0.003 0.000 0.264 71 N C -0.556 174.905 175.510 -0.083 0.000 1.238 71 N CA -0.471 52.550 53.050 -0.047 0.000 0.889 71 N CB -0.628 37.898 38.487 0.064 0.000 1.196 71 N HN 0.287 nan 8.380 nan 0.000 0.511 72 c N 0.590 119.022 118.600 -0.280 0.000 2.366 72 c HA 0.613 5.185 4.570 0.003 0.000 0.345 72 c C -0.642 173.084 174.090 -0.606 0.000 1.209 72 c CA -0.334 55.842 56.329 -0.254 0.000 2.050 72 c CB -0.313 42.092 42.510 -0.175 0.000 2.359 72 c HN 0.437 nan 8.230 nan 0.000 0.527 73 Y N 0.585 120.832 120.300 -0.089 0.000 2.524 73 Y HA 0.490 5.041 4.550 0.002 0.000 0.347 73 Y C -0.049 175.799 175.900 -0.087 0.000 1.005 73 Y CA -0.570 57.483 58.100 -0.078 0.000 1.025 73 Y CB 1.219 39.636 38.460 -0.071 0.000 1.275 73 Y HN 0.581 nan 8.280 nan 0.000 0.460 74 Q N 1.904 121.735 119.800 0.050 0.000 2.293 74 Q HA 0.463 4.805 4.340 0.003 0.000 0.261 74 Q C -0.712 175.325 176.000 0.063 0.000 0.960 74 Q CA -0.880 54.931 55.803 0.013 0.000 0.882 74 Q CB 1.480 30.190 28.738 -0.046 0.000 1.275 74 Q HN 0.814 nan 8.270 nan 0.000 0.445 75 S N 2.799 118.553 115.700 0.089 0.000 2.533 75 S HA 0.056 4.528 4.470 0.003 0.000 0.282 75 S C 0.877 175.601 174.600 0.207 0.000 1.304 75 S CA -0.166 58.110 58.200 0.128 0.000 1.063 75 S CB 1.061 64.338 63.200 0.129 0.000 0.881 75 S HN 0.830 nan 8.310 nan 0.000 0.493 76 K N 2.679 123.168 120.400 0.149 0.000 2.057 76 K HA -0.033 4.289 4.320 0.003 0.000 0.207 76 K C 0.545 177.300 176.600 0.259 0.000 1.049 76 K CA 1.031 57.409 56.287 0.151 0.000 0.931 76 K CB -0.377 32.174 32.500 0.086 0.000 0.714 76 K HN 0.479 nan 8.250 nan 0.000 0.440 77 S N 0.908 116.705 115.700 0.162 0.000 2.722 77 S HA 0.224 4.696 4.470 0.003 0.000 0.292 77 S C -0.240 174.259 174.600 -0.167 0.000 1.135 77 S CA -0.674 57.547 58.200 0.035 0.000 1.003 77 S CB 1.661 64.870 63.200 0.015 0.000 1.067 77 S HN 0.481 nan 8.310 nan 0.000 0.546 78 T N -0.139 114.203 114.554 -0.353 0.000 2.882 78 T HA 0.650 5.001 4.350 0.003 0.000 0.287 78 T C -0.232 174.398 174.700 -0.118 0.000 1.014 78 T CA -0.563 61.311 62.100 -0.377 0.000 1.049 78 T CB 0.120 68.799 68.868 -0.315 0.000 1.001 78 T HN 0.479 nan 8.240 nan 0.000 0.525 79 M N 0.682 120.254 119.600 -0.047 0.000 2.550 79 M HA 0.416 4.898 4.480 0.003 0.000 0.292 79 M C -0.481 175.849 176.300 0.050 0.000 1.221 79 M CA -0.902 54.413 55.300 0.026 0.000 0.873 79 M CB 2.877 35.520 32.600 0.072 0.000 1.727 79 M HN 0.536 nan 8.290 nan 0.000 0.459 80 R N 2.560 123.106 120.500 0.076 0.000 2.242 80 R HA 0.581 4.923 4.340 0.003 0.000 0.334 80 R C -0.499 175.901 176.300 0.167 0.000 1.071 80 R CA -0.033 56.133 56.100 0.110 0.000 0.922 80 R CB 0.091 30.457 30.300 0.109 0.000 1.023 80 R HN 0.606 nan 8.270 nan 0.000 0.458 81 I N -2.047 118.610 120.570 0.146 0.000 3.145 81 I HA 0.625 4.797 4.170 0.003 0.000 0.313 81 I C -0.851 175.347 176.117 0.136 0.000 1.122 81 I CA -0.863 60.488 61.300 0.085 0.000 0.987 81 I CB 2.922 40.956 38.000 0.056 0.000 1.236 81 I HN 0.227 nan 8.210 nan 0.000 0.453 82 T N 1.825 116.442 114.554 0.106 0.000 2.840 82 T HA 0.274 4.626 4.350 0.003 0.000 0.287 82 T C -1.025 173.757 174.700 0.138 0.000 0.991 82 T CA -0.150 62.051 62.100 0.169 0.000 0.964 82 T CB 1.126 70.166 68.868 0.287 0.000 0.954 82 T HN 0.676 nan 8.240 nan 0.000 0.438 83 D N 1.868 122.333 120.400 0.107 0.000 2.277 83 D HA 0.328 4.969 4.640 0.003 0.000 0.249 83 D C -0.699 175.677 176.300 0.127 0.000 1.134 83 D CA -0.390 53.658 54.000 0.080 0.000 0.863 83 D CB 0.477 41.323 40.800 0.076 0.000 1.143 83 D HN 0.445 nan 8.370 nan 0.000 0.458 84 c N 5.218 123.884 118.600 0.110 0.000 2.298 84 c HA 0.620 5.192 4.570 0.003 0.000 0.323 84 c C 0.071 174.271 174.090 0.184 0.000 1.284 84 c CA -0.775 55.640 56.329 0.142 0.000 1.577 84 c CB 0.069 42.602 42.510 0.038 0.000 2.249 84 c HN 0.543 nan 8.230 nan 0.000 0.497 85 R N 1.613 122.290 120.500 0.294 0.000 2.686 85 R HA 0.444 4.786 4.340 0.003 0.000 0.283 85 R C -0.672 175.825 176.300 0.329 0.000 0.978 85 R CA -0.646 55.624 56.100 0.284 0.000 0.897 85 R CB 2.014 32.406 30.300 0.153 0.000 1.192 85 R HN 0.719 nan 8.270 nan 0.000 0.457 86 E N 1.790 122.088 120.200 0.164 0.000 2.360 86 E HA 0.041 4.393 4.350 0.003 0.000 0.269 86 E C -0.285 176.259 176.600 -0.092 0.000 1.022 86 E CA -0.076 56.209 56.400 -0.192 0.000 0.887 86 E CB 0.909 30.501 29.700 -0.181 0.000 0.990 86 E HN 0.527 nan 8.360 nan 0.000 0.426 87 T N 0.666 115.137 114.554 -0.139 0.000 2.874 87 T HA 0.280 4.632 4.350 0.003 0.000 0.281 87 T C 1.303 175.967 174.700 -0.061 0.000 0.994 87 T CA -0.404 61.660 62.100 -0.061 0.000 1.015 87 T CB 1.582 70.419 68.868 -0.051 0.000 1.028 87 T HN 0.513 nan 8.240 nan 0.000 0.523 88 G N 0.547 109.329 108.800 -0.030 0.000 2.432 88 G HA2 -0.169 3.793 3.960 0.003 0.000 0.219 88 G HA3 -0.169 3.793 3.960 0.003 0.000 0.219 88 G C 1.551 176.433 174.900 -0.030 0.000 1.135 88 G CA 0.643 45.728 45.100 -0.024 0.000 0.767 88 G HN 0.725 nan 8.290 nan 0.000 0.550 89 S N -0.102 115.577 115.700 -0.034 0.000 2.515 89 S HA 0.093 4.565 4.470 0.003 0.000 0.231 89 S C 1.379 175.950 174.600 -0.049 0.000 0.987 89 S CA 0.318 58.498 58.200 -0.034 0.000 0.936 89 S CB 0.026 63.209 63.200 -0.028 0.000 0.766 89 S HN 0.321 nan 8.310 nan 0.000 0.528 90 S N 2.691 118.345 115.700 -0.076 0.000 2.505 90 S HA 0.283 4.755 4.470 0.003 0.000 0.276 90 S C -0.351 174.211 174.600 -0.063 0.000 1.274 90 S CA -0.605 57.533 58.200 -0.104 0.000 1.053 90 S CB -0.055 63.020 63.200 -0.207 0.000 0.919 90 S HN 0.506 nan 8.310 nan 0.000 0.490 91 K N 4.369 124.746 120.400 -0.039 0.000 2.615 91 K HA 0.238 4.560 4.320 0.003 0.000 0.249 91 K C -1.184 175.434 176.600 0.030 0.000 0.977 91 K CA -0.894 55.396 56.287 0.005 0.000 0.833 91 K CB 0.536 33.035 32.500 -0.001 0.000 1.208 91 K HN 0.508 nan 8.250 nan 0.000 0.443 92 Y N 5.165 125.447 120.300 -0.031 0.000 2.805 92 Y HA -0.015 4.537 4.550 0.004 0.000 0.337 92 Y C -1.219 174.674 175.900 -0.012 0.000 1.252 92 Y CA -0.686 57.405 58.100 -0.016 0.000 1.515 92 Y CB 0.818 39.276 38.460 -0.003 0.000 1.305 92 Y HN 0.629 nan 8.280 nan 0.000 0.600 93 P HA -0.023 nan 4.420 nan 0.000 0.245 93 P C -0.949 176.098 177.300 -0.420 0.000 1.212 93 P CA 0.645 63.110 63.100 -1.058 0.000 0.774 93 P CB -0.078 31.063 31.700 -0.932 0.000 0.999 94 N N 0.180 118.757 118.700 -0.204 0.000 3.303 94 N HA 0.108 4.850 4.740 0.003 0.000 0.304 94 N C -0.392 175.070 175.510 -0.079 0.000 1.302 94 N CA -0.302 52.680 53.050 -0.114 0.000 1.213 94 N CB -0.682 37.756 38.487 -0.082 0.000 1.481 94 N HN 0.053 nan 8.380 nan 0.000 0.546 95 c N 1.982 120.554 118.600 -0.046 0.000 2.667 95 c HA 0.378 4.950 4.570 0.003 0.000 0.385 95 c C 1.151 175.164 174.090 -0.129 0.000 1.299 95 c CA -0.818 55.477 56.329 -0.055 0.000 1.554 95 c CB -2.239 40.356 42.510 0.142 0.000 2.275 95 c HN 0.569 nan 8.230 nan 0.000 0.588 96 A N 4.098 126.751 122.820 -0.280 0.000 2.325 96 A HA 0.863 5.185 4.320 0.003 0.000 0.333 96 A C -1.123 176.211 177.584 -0.416 0.000 1.155 96 A CA -0.332 51.589 52.037 -0.194 0.000 0.814 96 A CB 0.712 19.648 19.000 -0.107 0.000 1.206 96 A HN 0.763 nan 8.150 nan 0.000 0.482 97 Y N 0.035 120.358 120.300 0.037 0.000 2.512 97 Y HA 0.537 5.089 4.550 0.003 0.000 0.348 97 Y C 0.087 176.020 175.900 0.055 0.000 0.990 97 Y CA -0.766 57.364 58.100 0.050 0.000 1.033 97 Y CB 2.319 40.816 38.460 0.063 0.000 1.259 97 Y HN 0.678 nan 8.280 nan 0.000 0.461 98 K N 1.352 121.895 120.400 0.238 0.000 2.263 98 K HA 0.448 4.770 4.320 0.003 0.000 0.272 98 K C -1.065 175.646 176.600 0.185 0.000 1.033 98 K CA -0.178 56.205 56.287 0.161 0.000 0.884 98 K CB 0.740 33.309 32.500 0.114 0.000 1.107 98 K HN 0.616 nan 8.250 nan 0.000 0.460 99 T N 3.693 118.346 114.554 0.165 0.000 2.817 99 T HA 0.322 4.674 4.350 0.003 0.000 0.293 99 T C -0.681 174.087 174.700 0.112 0.000 0.964 99 T CA -0.369 61.834 62.100 0.171 0.000 1.085 99 T CB 1.073 70.054 68.868 0.189 0.000 0.921 99 T HN 0.627 nan 8.240 nan 0.000 0.502 100 T N 4.062 118.679 114.554 0.106 0.000 3.011 100 T HA 0.301 4.653 4.350 0.003 0.000 0.303 100 T C -0.532 174.205 174.700 0.061 0.000 0.997 100 T CA -0.811 61.332 62.100 0.071 0.000 1.007 100 T CB 1.409 70.321 68.868 0.073 0.000 1.017 100 T HN 0.493 nan 8.240 nan 0.000 0.443 101 Q N 2.110 121.927 119.800 0.030 0.000 2.256 101 Q HA 0.697 5.039 4.340 0.003 0.000 0.254 101 Q C -0.041 175.980 176.000 0.035 0.000 0.916 101 Q CA -0.788 55.029 55.803 0.023 0.000 0.932 101 Q CB 1.594 30.314 28.738 -0.029 0.000 1.207 101 Q HN 0.624 nan 8.270 nan 0.000 0.426 102 V N -1.236 118.710 119.914 0.053 0.000 3.181 102 V HA 0.566 4.688 4.120 0.003 0.000 0.308 102 V C -1.056 175.068 176.094 0.049 0.000 1.214 102 V CA -1.127 61.202 62.300 0.048 0.000 1.053 102 V CB 2.471 34.329 31.823 0.059 0.000 1.069 102 V HN 0.712 nan 8.190 nan 0.000 0.441 103 E N 1.020 121.241 120.200 0.034 0.000 2.235 103 E HA 0.665 5.017 4.350 0.003 0.000 0.252 103 E C -1.173 175.429 176.600 0.003 0.000 0.886 103 E CA -0.547 55.864 56.400 0.017 0.000 0.767 103 E CB 2.328 32.027 29.700 -0.002 0.000 1.205 103 E HN 0.654 nan 8.360 nan 0.000 0.421 104 K N 0.781 121.185 120.400 0.006 0.000 2.533 104 K HA 0.344 4.666 4.320 0.003 0.000 0.272 104 K C -0.912 175.677 176.600 -0.017 0.000 0.985 104 K CA -0.790 55.501 56.287 0.007 0.000 0.876 104 K CB 1.695 34.253 32.500 0.095 0.000 1.452 104 K HN 0.387 nan 8.250 nan 0.000 0.439 105 H N 1.413 120.516 119.070 0.055 0.000 2.615 105 H HA 0.270 4.828 4.556 0.003 0.000 0.363 105 H C -0.010 175.343 175.328 0.042 0.000 1.148 105 H CA 0.147 56.219 56.048 0.041 0.000 1.401 105 H CB 0.646 30.419 29.762 0.019 0.000 1.461 105 H HN 0.456 nan 8.280 nan 0.000 0.588 106 I N -0.264 120.389 120.570 0.138 0.000 2.693 106 I HA 0.523 4.695 4.170 0.003 0.000 0.303 106 I C -0.688 175.361 176.117 -0.114 0.000 1.025 106 I CA -1.015 60.290 61.300 0.009 0.000 1.086 106 I CB 1.914 39.968 38.000 0.090 0.000 1.268 106 I HN 0.314 nan 8.210 nan 0.000 0.440 107 I N 5.781 126.155 120.570 -0.327 0.000 2.418 107 I HA 0.477 4.649 4.170 0.003 0.000 0.287 107 I C -0.420 175.457 176.117 -0.400 0.000 1.008 107 I CA -0.912 60.232 61.300 -0.260 0.000 1.104 107 I CB 1.952 39.832 38.000 -0.200 0.000 1.264 107 I HN 0.558 nan 8.210 nan 0.000 0.438 108 V N 2.956 122.739 119.914 -0.218 0.000 2.769 108 V HA 0.915 5.037 4.120 0.003 0.000 0.312 108 V C -0.033 176.032 176.094 -0.049 0.000 1.061 108 V CA -0.701 61.487 62.300 -0.188 0.000 0.931 108 V CB 1.723 33.422 31.823 -0.206 0.000 1.010 108 V HN 0.734 nan 8.190 nan 0.000 0.433 109 A N 2.518 125.335 122.820 -0.005 0.000 2.331 109 A HA 0.697 5.019 4.320 0.003 0.000 0.283 109 A C -0.009 177.600 177.584 0.041 0.000 1.142 109 A CA -0.279 51.803 52.037 0.075 0.000 0.812 109 A CB 0.240 19.337 19.000 0.162 0.000 1.074 109 A HN 1.182 nan 8.150 nan 0.000 0.497 110 c N 1.873 120.541 118.600 0.114 0.000 2.351 110 c HA 0.890 5.462 4.570 0.003 0.000 0.326 110 c C 0.846 174.956 174.090 0.033 0.000 1.272 110 c CA -0.068 56.266 56.329 0.009 0.000 1.650 110 c CB 0.626 43.090 42.510 -0.077 0.000 2.257 110 c HN 1.146 nan 8.230 nan 0.000 0.505 111 G N 1.024 109.813 108.800 -0.018 0.000 2.695 111 G HA2 0.831 4.793 3.960 0.003 0.000 0.290 111 G HA3 0.831 4.793 3.960 0.003 0.000 0.290 111 G C -0.384 174.504 174.900 -0.020 0.000 1.410 111 G CA 0.326 45.427 45.100 0.002 0.000 0.844 111 G HN 1.681 nan 8.290 nan 0.000 0.478 112 G N -0.442 108.354 108.800 -0.007 0.000 2.728 112 G HA2 0.147 4.108 3.960 0.003 0.000 0.294 112 G HA3 0.147 4.108 3.960 0.003 0.000 0.294 112 G C -0.938 173.953 174.900 -0.016 0.000 1.342 112 G CA -0.435 44.659 45.100 -0.011 0.000 0.866 112 G HN 0.812 nan 8.290 nan 0.000 0.534 113 K N 1.535 121.926 120.400 -0.015 0.000 2.640 113 K HA 0.401 4.723 4.320 0.003 0.000 0.245 113 K C -1.948 174.642 176.600 -0.017 0.000 0.962 113 K CA -1.139 55.138 56.287 -0.016 0.000 0.896 113 K CB 2.213 34.707 32.500 -0.009 0.000 1.147 113 K HN 0.710 nan 8.250 nan 0.000 0.445 114 P HA 0.140 nan 4.420 nan 0.000 0.274 114 P C -0.208 177.063 177.300 -0.048 0.000 1.237 114 P CA -0.448 62.631 63.100 -0.035 0.000 0.793 114 P CB 0.892 32.571 31.700 -0.036 0.000 0.977 115 S N 0.479 116.140 115.700 -0.065 0.000 2.466 115 S HA 0.307 4.779 4.470 0.003 0.000 0.286 115 S C 0.192 174.719 174.600 -0.121 0.000 1.221 115 S CA -0.587 57.560 58.200 -0.088 0.000 1.091 115 S CB -1.200 61.934 63.200 -0.110 0.000 0.956 115 S HN 0.403 nan 8.310 nan 0.000 0.501 116 V N 3.283 123.129 119.914 -0.114 0.000 3.126 116 V HA 0.794 4.916 4.120 0.003 0.000 0.314 116 V C -2.996 172.972 176.094 -0.210 0.000 1.138 116 V CA -3.053 59.160 62.300 -0.144 0.000 1.034 116 V CB 1.250 33.017 31.823 -0.094 0.000 1.075 116 V HN 0.510 nan 8.190 nan 0.000 0.442 117 P HA 0.249 nan 4.420 nan 0.000 0.267 117 P C 0.481 177.452 177.300 -0.547 0.000 1.205 117 P CA 0.423 63.129 63.100 -0.658 0.000 0.765 117 P CB 0.945 31.872 31.700 -1.289 0.000 0.828 118 V N 0.009 119.716 119.914 -0.345 0.000 3.562 118 V HA 0.354 4.476 4.120 0.003 0.000 0.270 118 V C 0.140 176.084 176.094 -0.250 0.000 1.418 118 V CA 0.555 62.733 62.300 -0.204 0.000 1.033 118 V CB -0.384 31.318 31.823 -0.202 0.000 0.820 118 V HN 0.461 nan 8.190 nan 0.000 0.441 119 H N -0.352 118.828 119.070 0.184 0.000 3.046 119 H HA 0.444 5.002 4.556 0.003 0.000 0.363 119 H C -1.999 173.504 175.328 0.292 0.000 1.203 119 H CA -0.626 55.610 56.048 0.312 0.000 1.169 119 H CB 2.437 32.283 29.762 0.139 0.000 1.851 119 H HN 0.243 nan 8.280 nan 0.000 0.546 120 F N 2.078 122.146 119.950 0.196 0.000 2.371 120 F HA 0.127 4.656 4.527 0.002 0.000 0.363 120 F C 0.908 176.695 175.800 -0.021 0.000 1.122 120 F CA -0.230 57.742 58.000 -0.047 0.000 1.129 120 F CB 0.666 39.232 39.000 -0.723 0.000 1.173 120 F HN 0.575 nan 8.300 nan 0.000 0.489 121 D N 3.731 123.938 120.400 -0.321 0.000 2.197 121 D HA 0.361 5.003 4.640 0.003 0.000 0.212 121 D C -0.100 176.111 176.300 -0.148 0.000 0.963 121 D CA 1.278 55.178 54.000 -0.168 0.000 0.864 121 D CB 0.408 41.112 40.800 -0.160 0.000 1.009 121 D HN 0.628 nan 8.370 nan 0.000 0.479 122 A N -1.230 121.368 122.820 -0.369 0.000 2.490 122 A HA 0.538 4.859 4.320 0.003 0.000 0.292 122 A C -1.384 176.125 177.584 -0.125 0.000 1.047 122 A CA -0.283 51.699 52.037 -0.092 0.000 0.632 122 A CB 0.530 19.505 19.000 -0.041 0.000 1.323 122 A HN 0.206 nan 8.150 nan 0.000 0.448 123 S N -0.632 115.129 115.700 0.101 0.000 2.542 123 S HA 0.891 5.363 4.470 0.003 0.000 0.293 123 S C -0.566 174.094 174.600 0.100 0.000 1.089 123 S CA -0.072 58.209 58.200 0.135 0.000 0.961 123 S CB 1.337 64.688 63.200 0.252 0.000 1.062 123 S HN 2.395 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.985 119.914 0.119 0.000 2.409 124 V HA 0.000 4.122 4.120 0.003 0.000 0.244 124 V CA 0.000 62.366 62.300 0.110 0.000 1.235 124 V CB 0.000 31.849 31.823 0.044 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556