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 2qux_1_G DATA FIRST_RESID -1 DATA SEQUENCE SMSKTIVLSV GEATRTLTEI QSTADRQIFE EKVGPLVGRL RLTASLRQNG DATA SEQUENCE AKTAYRVNLK LDQADVVDSG XXXXXXLPKV RYTQVWSHDV TIVANSTEAS DATA SEQUENCE RKSLYDLTKS LVATSQVEDL VVNLVPLGR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.606 174.600 0.010 0.000 1.055 -1 S CA 0.000 58.205 58.200 0.009 0.000 1.107 -1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 0 M N 0.927 120.531 119.600 0.008 0.000 2.466 0 M HA 0.236 4.716 4.480 0.000 0.000 0.265 0 M C 0.845 177.150 176.300 0.009 0.000 1.122 0 M CA 0.475 55.779 55.300 0.006 0.000 1.157 0 M CB -0.698 31.903 32.600 0.002 0.000 1.352 0 M HN 0.609 nan 8.290 nan 0.000 0.464 1 S N 1.577 117.283 115.700 0.010 0.000 2.576 1 S HA 0.164 4.634 4.470 0.000 0.000 0.276 1 S C 0.364 174.985 174.600 0.036 0.000 1.339 1 S CA -0.223 57.984 58.200 0.011 0.000 1.039 1 S CB 0.845 64.047 63.200 0.004 0.000 0.902 1 S HN 0.171 nan 8.310 nan 0.000 0.516 2 K N 1.864 122.293 120.400 0.048 0.000 2.237 2 K HA 0.341 4.661 4.320 0.000 0.000 0.270 2 K C 0.433 177.161 176.600 0.214 0.000 1.015 2 K CA -0.145 56.209 56.287 0.111 0.000 0.949 2 K CB 0.663 33.235 32.500 0.120 0.000 0.976 2 K HN 0.782 nan 8.250 nan 0.000 0.472 3 T N -1.051 113.638 114.554 0.226 0.000 2.841 3 T HA 0.614 4.964 4.350 0.000 0.000 0.296 3 T C -0.826 173.903 174.700 0.049 0.000 1.166 3 T CA -0.934 61.303 62.100 0.229 0.000 1.007 3 T CB 1.159 70.093 68.868 0.111 0.000 1.253 3 T HN 0.564 nan 8.240 nan 0.000 0.511 4 I N 1.562 122.083 120.570 -0.082 0.000 2.478 4 I HA 0.626 4.796 4.170 0.000 0.000 0.287 4 I C -1.586 174.469 176.117 -0.102 0.000 1.042 4 I CA -1.106 60.074 61.300 -0.200 0.000 1.067 4 I CB 1.586 39.312 38.000 -0.456 0.000 1.233 4 I HN 0.608 nan 8.210 nan 0.000 0.431 5 V N 8.008 127.878 119.914 -0.073 0.000 2.370 5 V HA 0.430 4.550 4.120 0.000 0.000 0.279 5 V C 0.219 176.281 176.094 -0.054 0.000 1.029 5 V CA -0.420 61.853 62.300 -0.044 0.000 0.870 5 V CB 1.227 33.034 31.823 -0.027 0.000 0.984 5 V HN 0.567 nan 8.190 nan 0.000 0.451 6 L N 4.043 125.239 121.223 -0.046 0.000 2.358 6 L HA 0.850 5.190 4.340 0.000 0.000 0.268 6 L C 0.008 176.859 176.870 -0.032 0.000 1.032 6 L CA -0.357 54.454 54.840 -0.047 0.000 0.805 6 L CB 2.180 44.210 42.059 -0.049 0.000 1.253 6 L HN 0.781 nan 8.230 nan 0.000 0.452 7 S N -0.283 115.398 115.700 -0.032 0.000 2.562 7 S HA 0.455 4.926 4.470 0.000 0.000 0.274 7 S C -1.001 173.586 174.600 -0.021 0.000 1.160 7 S CA -0.792 57.395 58.200 -0.022 0.000 0.933 7 S CB 1.504 64.693 63.200 -0.020 0.000 1.100 7 S HN 0.179 nan 8.310 nan 0.000 0.468 8 V N 3.200 123.106 119.914 -0.013 0.000 2.259 8 V HA 0.728 4.848 4.120 0.000 0.000 0.267 8 V C 1.291 177.381 176.094 -0.006 0.000 1.051 8 V CA 0.682 62.976 62.300 -0.010 0.000 0.830 8 V CB -0.413 31.408 31.823 -0.003 0.000 1.080 8 V HN 1.641 nan 8.190 nan 0.000 0.467 9 G N 5.017 113.812 108.800 -0.008 0.000 2.536 9 G HA2 -0.283 3.677 3.960 0.000 0.000 0.280 9 G HA3 -0.283 3.677 3.960 0.000 0.000 0.280 9 G C 0.604 175.500 174.900 -0.006 0.000 1.152 9 G CA 0.600 45.696 45.100 -0.006 0.000 0.970 9 G HN 0.583 nan 8.290 nan 0.000 0.549 10 E N 1.324 121.522 120.200 -0.004 0.000 2.435 10 E HA 0.413 4.763 4.350 0.000 0.000 0.195 10 E C 1.449 178.047 176.600 -0.003 0.000 1.029 10 E CA 0.362 56.759 56.400 -0.004 0.000 0.865 10 E CB 0.145 29.844 29.700 -0.002 0.000 0.833 10 E HN 0.825 nan 8.360 nan 0.000 0.510 11 A N 1.926 124.744 122.820 -0.003 0.000 2.444 11 A HA 0.108 4.428 4.320 0.000 0.000 0.287 11 A C 0.140 177.722 177.584 -0.004 0.000 1.195 11 A CA 0.102 52.138 52.037 -0.002 0.000 0.858 11 A CB 0.116 19.116 19.000 0.000 0.000 1.117 11 A HN -0.013 nan 8.150 nan 0.000 0.521 12 T N 3.173 117.725 114.554 -0.004 0.000 2.799 12 T HA 0.451 4.801 4.350 0.000 0.000 0.286 12 T C 0.034 174.733 174.700 -0.003 0.000 0.973 12 T CA -0.496 61.601 62.100 -0.006 0.000 1.035 12 T CB 0.045 68.910 68.868 -0.005 0.000 0.932 12 T HN 0.628 nan 8.240 nan 0.000 0.469 13 R N 4.197 124.694 120.500 -0.005 0.000 2.352 13 R HA 0.297 4.637 4.340 0.000 0.000 0.304 13 R C -0.494 175.807 176.300 0.001 0.000 1.104 13 R CA -0.569 55.531 56.100 0.000 0.000 0.991 13 R CB 1.245 31.545 30.300 0.000 0.000 1.140 13 R HN 0.594 nan 8.270 nan 0.000 0.540 14 T N 4.129 118.689 114.554 0.010 0.000 2.780 14 T HA 0.280 4.630 4.350 0.000 0.000 0.294 14 T C -0.169 174.556 174.700 0.043 0.000 0.949 14 T CA -0.388 61.724 62.100 0.020 0.000 1.074 14 T CB 0.724 69.605 68.868 0.022 0.000 0.910 14 T HN 0.074 nan 8.240 nan 0.000 0.501 15 L N 3.888 125.149 121.223 0.064 0.000 2.305 15 L HA 0.419 4.759 4.340 0.000 0.000 0.284 15 L C 0.623 177.639 176.870 0.243 0.000 1.013 15 L CA -0.226 54.691 54.840 0.129 0.000 0.819 15 L CB 1.438 43.569 42.059 0.119 0.000 1.227 15 L HN 0.630 nan 8.230 nan 0.000 0.417 16 T N 2.084 116.754 114.554 0.194 0.000 2.795 16 T HA 0.245 4.595 4.350 0.000 0.000 0.282 16 T C -0.009 174.711 174.700 0.034 0.000 0.980 16 T CA -0.581 61.607 62.100 0.146 0.000 1.012 16 T CB 1.169 70.070 68.868 0.056 0.000 0.936 16 T HN 0.495 nan 8.240 nan 0.000 0.457 17 E N 2.846 122.955 120.200 -0.152 0.000 2.417 17 E HA 0.064 4.414 4.350 0.000 0.000 0.261 17 E C 0.736 177.143 176.600 -0.321 0.000 1.000 17 E CA -0.019 55.993 56.400 -0.648 0.000 0.919 17 E CB 0.256 29.584 29.700 -0.619 0.000 0.955 17 E HN 0.719 nan 8.360 nan 0.000 0.455 18 I N 1.203 121.588 120.570 -0.308 0.000 4.240 18 I HA 0.297 4.467 4.170 0.000 0.000 0.331 18 I C -0.209 175.818 176.117 -0.150 0.000 1.381 18 I CA -0.313 60.887 61.300 -0.166 0.000 1.136 18 I CB 0.539 38.481 38.000 -0.097 0.000 1.137 18 I HN 0.412 nan 8.210 nan 0.000 0.411 19 Q N 1.192 120.869 119.800 -0.205 0.000 2.403 19 Q HA 0.381 4.721 4.340 0.000 0.000 0.267 19 Q C -1.665 174.239 176.000 -0.160 0.000 0.991 19 Q CA -0.366 55.354 55.803 -0.139 0.000 0.906 19 Q CB 2.375 31.061 28.738 -0.087 0.000 1.422 19 Q HN 0.196 nan 8.270 nan 0.000 0.400 20 S N 2.204 117.843 115.700 -0.100 0.000 2.423 20 S HA 0.466 4.936 4.470 0.000 0.000 0.213 20 S C -0.944 173.638 174.600 -0.031 0.000 1.131 20 S CA 0.091 58.251 58.200 -0.068 0.000 1.155 20 S CB 0.596 63.751 63.200 -0.075 0.000 1.202 20 S HN 0.678 nan 8.310 nan 0.000 0.441 21 T N 0.628 115.174 114.554 -0.014 0.000 0.000 21 T HA 0.788 5.138 4.350 0.000 0.000 0.000 21 T C 1.493 176.200 174.700 0.011 0.000 0.000 21 T CA -0.198 61.900 62.100 -0.002 0.000 0.000 21 T CB 1.034 69.901 68.868 -0.002 0.000 0.000 21 T HN 0.533 nan 8.240 nan 0.000 0.000 22 A N -0.226 122.602 122.820 0.014 0.000 2.015 22 A HA -0.041 4.279 4.320 0.000 0.000 0.219 22 A C 1.995 179.596 177.584 0.028 0.000 1.163 22 A CA 1.627 53.677 52.037 0.023 0.000 0.646 22 A CB -1.126 17.887 19.000 0.022 0.000 0.806 22 A HN 0.966 nan 8.150 nan 0.000 0.448 23 D N -0.196 120.218 120.400 0.023 0.000 2.097 23 D HA -0.074 4.566 4.640 0.000 0.000 0.197 23 D C 0.844 177.165 176.300 0.034 0.000 0.984 23 D CA 1.312 55.328 54.000 0.027 0.000 0.826 23 D CB 0.221 41.032 40.800 0.020 0.000 0.973 23 D HN 0.716 nan 8.370 nan 0.000 0.460 24 R N -1.138 119.381 120.500 0.031 0.000 2.774 24 R HA 0.360 4.700 4.340 0.000 0.000 0.279 24 R C -1.531 174.790 176.300 0.035 0.000 1.022 24 R CA -0.876 55.250 56.100 0.043 0.000 0.855 24 R CB 0.808 31.135 30.300 0.045 0.000 1.279 24 R HN -0.194 nan 8.270 nan 0.000 0.485 25 Q N 1.042 120.881 119.800 0.064 0.000 2.342 25 Q HA 0.622 4.962 4.340 0.000 0.000 0.267 25 Q C -0.720 175.317 176.000 0.063 0.000 1.038 25 Q CA -0.892 54.937 55.803 0.043 0.000 0.832 25 Q CB 2.784 31.618 28.738 0.159 0.000 1.323 25 Q HN 0.404 nan 8.270 nan 0.000 0.448 26 I N 1.663 122.193 120.570 -0.065 0.000 2.509 26 I HA 0.503 4.673 4.170 0.000 0.000 0.293 26 I C -1.126 174.871 176.117 -0.200 0.000 1.020 26 I CA -0.778 60.514 61.300 -0.013 0.000 1.088 26 I CB 1.219 39.211 38.000 -0.014 0.000 1.267 26 I HN 0.468 nan 8.210 nan 0.000 0.430 27 F N 3.385 123.342 119.950 0.011 0.000 2.540 27 F HA 0.531 5.058 4.527 0.000 0.000 0.317 27 F C -0.007 175.798 175.800 0.009 0.000 1.104 27 F CA -0.537 57.467 58.000 0.007 0.000 0.913 27 F CB 2.058 41.061 39.000 0.004 0.000 1.170 27 F HN 0.395 nan 8.300 nan 0.000 0.450 28 E N 1.413 121.702 120.200 0.147 0.000 2.356 28 E HA 0.200 4.550 4.350 0.000 0.000 0.275 28 E C -1.475 175.172 176.600 0.078 0.000 0.904 28 E CA -0.795 55.660 56.400 0.091 0.000 0.757 28 E CB 1.934 31.660 29.700 0.043 0.000 1.232 28 E HN 0.666 nan 8.360 nan 0.000 0.442 29 E N 2.817 123.053 120.200 0.060 0.000 2.217 29 E HA 0.063 4.413 4.350 0.000 0.000 0.279 29 E C -0.715 175.903 176.600 0.029 0.000 1.068 29 E CA -0.061 56.365 56.400 0.044 0.000 0.882 29 E CB 0.529 30.249 29.700 0.034 0.000 1.039 29 E HN 0.241 nan 8.360 nan 0.000 0.418 30 K N 3.518 123.933 120.400 0.026 0.000 2.480 30 K HA 0.163 4.483 4.320 0.000 0.000 0.241 30 K C -0.702 175.905 176.600 0.012 0.000 1.261 30 K CA -0.111 56.185 56.287 0.016 0.000 1.193 30 K CB 0.518 33.026 32.500 0.013 0.000 1.598 30 K HN 0.150 nan 8.250 nan 0.000 0.278 31 V N -0.161 119.759 119.914 0.010 0.000 3.048 31 V HA 0.703 4.823 4.120 0.000 0.000 0.303 31 V C -0.066 176.030 176.094 0.004 0.000 1.214 31 V CA 0.392 62.696 62.300 0.007 0.000 0.984 31 V CB 1.577 33.404 31.823 0.008 0.000 1.054 31 V HN 0.805 nan 8.190 nan 0.000 0.430 32 G N 6.108 114.909 108.800 0.001 0.000 2.593 32 G HA2 -0.127 3.833 3.960 0.000 0.000 0.237 32 G HA3 -0.127 3.833 3.960 0.000 0.000 0.237 32 G C -2.561 172.337 174.900 -0.003 0.000 1.312 32 G CA -0.263 44.836 45.100 -0.002 0.000 0.896 32 G HN 0.938 nan 8.290 nan 0.000 0.574 33 P HA 0.209 nan 4.420 nan 0.000 0.266 33 P C 1.129 178.426 177.300 -0.004 0.000 1.186 33 P CA -0.349 62.747 63.100 -0.007 0.000 0.767 33 P CB 0.285 31.978 31.700 -0.011 0.000 0.820 34 L N 3.536 124.757 121.223 -0.004 0.000 2.201 34 L HA -0.048 4.292 4.340 0.000 0.000 0.212 34 L C 0.805 177.674 176.870 -0.002 0.000 1.105 34 L CA 1.187 56.025 54.840 -0.002 0.000 0.775 34 L CB -0.539 41.519 42.059 -0.003 0.000 0.913 34 L HN 0.249 nan 8.230 nan 0.000 0.440 35 V N -2.479 117.432 119.914 -0.005 0.000 2.567 35 V HA 0.720 4.840 4.120 0.000 0.000 0.289 35 V C 1.158 177.246 176.094 -0.010 0.000 1.049 35 V CA -0.449 61.848 62.300 -0.006 0.000 0.969 35 V CB 0.435 32.253 31.823 -0.009 0.000 0.995 35 V HN 0.447 nan 8.190 nan 0.000 0.471 36 G N 3.292 112.088 108.800 -0.007 0.000 2.249 36 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 36 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 36 G C 0.326 175.223 174.900 -0.005 0.000 1.036 36 G CA 0.596 45.689 45.100 -0.011 0.000 0.824 36 G HN 0.996 nan 8.290 nan 0.000 0.504 37 R N -1.119 119.384 120.500 0.005 0.000 2.594 37 R HA 0.411 4.751 4.340 0.000 0.000 0.272 37 R C 0.826 177.140 176.300 0.024 0.000 1.074 37 R CA -0.833 55.274 56.100 0.012 0.000 1.105 37 R CB 0.572 30.881 30.300 0.015 0.000 1.008 37 R HN 0.258 nan 8.270 nan 0.000 0.472 38 L N 2.670 123.910 121.223 0.028 0.000 2.559 38 L HA 0.021 4.361 4.340 0.000 0.000 0.274 38 L C 0.047 176.950 176.870 0.056 0.000 1.205 38 L CA 1.171 56.035 54.840 0.040 0.000 0.907 38 L CB 0.016 42.097 42.059 0.037 0.000 1.153 38 L HN 0.504 nan 8.230 nan 0.000 0.490 39 R N 4.634 125.174 120.500 0.066 0.000 2.628 39 R HA 0.673 5.013 4.340 0.000 0.000 0.288 39 R C -1.978 174.382 176.300 0.101 0.000 0.980 39 R CA -0.915 55.235 56.100 0.084 0.000 0.891 39 R CB 1.418 31.759 30.300 0.069 0.000 1.188 39 R HN 0.620 nan 8.270 nan 0.000 0.450 40 L N 2.802 124.108 121.223 0.138 0.000 2.356 40 L HA 0.547 4.887 4.340 0.000 0.000 0.277 40 L C -1.342 175.640 176.870 0.187 0.000 0.996 40 L CA 0.083 55.007 54.840 0.140 0.000 0.822 40 L CB 2.392 44.508 42.059 0.096 0.000 1.256 40 L HN 0.655 nan 8.230 nan 0.000 0.413 41 T N 4.103 118.745 114.554 0.147 0.000 2.829 41 T HA 0.903 5.253 4.350 0.000 0.000 0.280 41 T C -0.621 174.158 174.700 0.132 0.000 0.999 41 T CA -0.392 61.791 62.100 0.140 0.000 0.983 41 T CB 1.596 70.525 68.868 0.103 0.000 0.968 41 T HN 0.814 nan 8.240 nan 0.000 0.446 42 A N 2.300 125.202 122.820 0.136 0.000 2.414 42 A HA 0.915 5.235 4.320 0.000 0.000 0.306 42 A C -0.281 177.359 177.584 0.094 0.000 1.054 42 A CA -0.828 51.275 52.037 0.111 0.000 0.724 42 A CB 1.491 20.560 19.000 0.115 0.000 1.267 42 A HN 1.018 nan 8.150 nan 0.000 0.418 43 S N 0.614 116.362 115.700 0.080 0.000 2.579 43 S HA 0.762 5.232 4.470 0.000 0.000 0.272 43 S C -1.565 173.077 174.600 0.070 0.000 1.141 43 S CA -0.628 57.614 58.200 0.072 0.000 0.843 43 S CB 1.468 64.709 63.200 0.068 0.000 1.122 43 S HN 1.619 nan 8.310 nan 0.000 0.468 44 L N 1.623 122.888 121.223 0.071 0.000 2.376 44 L HA 0.726 5.066 4.340 0.000 0.000 0.275 44 L C -0.913 176.025 176.870 0.115 0.000 0.987 44 L CA -0.288 54.604 54.840 0.087 0.000 0.828 44 L CB 1.455 43.548 42.059 0.057 0.000 1.249 44 L HN 0.804 nan 8.230 nan 0.000 0.409 45 R N 3.682 124.267 120.500 0.142 0.000 2.686 45 R HA 0.448 4.788 4.340 0.000 0.000 0.286 45 R C -1.097 175.287 176.300 0.140 0.000 0.969 45 R CA -0.701 55.470 56.100 0.118 0.000 0.898 45 R CB 2.243 32.587 30.300 0.074 0.000 1.183 45 R HN 0.691 nan 8.270 nan 0.000 0.456 46 Q N 1.918 121.757 119.800 0.065 0.000 2.230 46 Q HA 0.172 4.512 4.340 0.000 0.000 0.253 46 Q C -0.144 175.793 176.000 -0.105 0.000 0.919 46 Q CA -0.776 54.954 55.803 -0.122 0.000 0.908 46 Q CB 1.245 29.891 28.738 -0.153 0.000 1.245 46 Q HN 0.582 nan 8.270 nan 0.000 0.437 47 N N 1.447 120.055 118.700 -0.153 0.000 2.354 47 N HA 0.042 4.782 4.740 0.000 0.000 0.246 47 N C 0.820 176.279 175.510 -0.085 0.000 1.285 47 N CA 0.429 53.424 53.050 -0.092 0.000 0.925 47 N CB 0.266 38.705 38.487 -0.081 0.000 1.174 47 N HN 0.667 nan 8.380 nan 0.000 0.478 48 G N -0.723 108.045 108.800 -0.053 0.000 2.422 48 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 48 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 48 G C 1.312 176.184 174.900 -0.047 0.000 1.146 48 G CA 1.090 46.165 45.100 -0.041 0.000 0.769 48 G HN 0.822 nan 8.290 nan 0.000 0.547 49 A N 0.141 122.930 122.820 -0.052 0.000 2.121 49 A HA 0.173 4.493 4.320 0.000 0.000 0.218 49 A C 1.539 179.080 177.584 -0.072 0.000 1.154 49 A CA 1.548 53.554 52.037 -0.051 0.000 0.679 49 A CB -0.297 18.676 19.000 -0.044 0.000 0.795 49 A HN 0.438 nan 8.150 nan 0.000 0.458 50 K N -1.802 118.530 120.400 -0.113 0.000 3.230 50 K HA -0.165 4.155 4.320 0.000 0.000 0.285 50 K C 0.718 177.208 176.600 -0.183 0.000 1.196 50 K CA 1.033 57.217 56.287 -0.172 0.000 0.838 50 K CB -2.577 29.856 32.500 -0.111 0.000 1.262 50 K HN 0.785 nan 8.250 nan 0.000 0.492 51 T N -2.928 111.534 114.554 -0.152 0.000 3.044 51 T HA 0.502 4.852 4.350 0.000 0.000 0.250 51 T C 0.537 175.165 174.700 -0.120 0.000 1.081 51 T CA 0.295 62.332 62.100 -0.104 0.000 1.040 51 T CB 0.590 69.424 68.868 -0.056 0.000 0.962 51 T HN 0.431 nan 8.240 nan 0.000 0.506 52 A N 0.044 122.735 122.820 -0.215 0.000 2.609 52 A HA 0.744 5.064 4.320 0.000 0.000 0.291 52 A C -2.074 175.299 177.584 -0.352 0.000 1.096 52 A CA -1.122 50.819 52.037 -0.159 0.000 0.684 52 A CB 1.080 20.053 19.000 -0.045 0.000 1.282 52 A HN 0.285 nan 8.150 nan 0.000 0.412 53 Y N 0.268 120.578 120.300 0.018 0.000 2.499 53 Y HA 0.699 5.249 4.550 0.000 0.000 0.347 53 Y C 0.263 176.178 175.900 0.025 0.000 0.987 53 Y CA -0.785 57.327 58.100 0.020 0.000 1.044 53 Y CB 1.939 40.410 38.460 0.018 0.000 1.245 53 Y HN 0.535 nan 8.280 nan 0.000 0.461 54 R N 1.950 122.563 120.500 0.187 0.000 2.393 54 R HA 0.534 4.874 4.340 0.000 0.000 0.315 54 R C -1.456 174.919 176.300 0.126 0.000 0.952 54 R CA -0.892 55.285 56.100 0.129 0.000 0.842 54 R CB 1.708 32.060 30.300 0.088 0.000 1.163 54 R HN 0.442 nan 8.270 nan 0.000 0.450 55 V N 3.937 123.915 119.914 0.108 0.000 2.407 55 V HA 0.292 4.412 4.120 0.000 0.000 0.278 55 V C -0.222 175.929 176.094 0.095 0.000 1.037 55 V CA -0.698 61.654 62.300 0.086 0.000 0.900 55 V CB 1.506 33.365 31.823 0.059 0.000 0.983 55 V HN 0.570 nan 8.190 nan 0.000 0.459 56 N N 4.949 123.705 118.700 0.094 0.000 2.372 56 N HA 0.678 5.418 4.740 0.000 0.000 0.285 56 N C -1.143 174.436 175.510 0.115 0.000 1.008 56 N CA -0.331 52.786 53.050 0.112 0.000 0.880 56 N CB 2.011 40.556 38.487 0.097 0.000 1.239 56 N HN 0.516 nan 8.380 nan 0.000 0.484 57 L N 1.231 122.551 121.223 0.161 0.000 2.386 57 L HA 0.563 4.903 4.340 0.000 0.000 0.271 57 L C -0.209 176.813 176.870 0.253 0.000 0.993 57 L CA -0.718 54.221 54.840 0.165 0.000 0.819 57 L CB 2.156 44.270 42.059 0.092 0.000 1.294 57 L HN 0.338 nan 8.230 nan 0.000 0.414 58 K N 3.355 123.871 120.400 0.193 0.000 2.565 58 K HA 0.516 4.836 4.320 0.000 0.000 0.249 58 K C -1.926 174.770 176.600 0.161 0.000 0.958 58 K CA -0.645 55.753 56.287 0.184 0.000 0.806 58 K CB 1.967 34.546 32.500 0.132 0.000 1.194 58 K HN 0.381 nan 8.250 nan 0.000 0.434 59 L N 4.196 125.526 121.223 0.179 0.000 2.287 59 L HA 0.471 4.811 4.340 0.000 0.000 0.287 59 L C -1.435 175.519 176.870 0.140 0.000 1.022 59 L CA -0.012 54.914 54.840 0.143 0.000 0.814 59 L CB 1.291 43.428 42.059 0.131 0.000 1.217 59 L HN 0.609 nan 8.230 nan 0.000 0.420 60 D N 4.678 125.143 120.400 0.108 0.000 2.308 60 D HA 0.269 4.909 4.640 0.000 0.000 0.242 60 D C -0.850 175.498 176.300 0.080 0.000 1.059 60 D CA -0.040 54.017 54.000 0.095 0.000 0.830 60 D CB 1.842 42.688 40.800 0.077 0.000 1.161 60 D HN 0.491 nan 8.370 nan 0.000 0.494 61 Q N 1.389 121.240 119.800 0.085 0.000 2.381 61 Q HA 0.581 4.921 4.340 0.000 0.000 0.263 61 Q C -1.167 174.859 176.000 0.043 0.000 1.030 61 Q CA -0.759 55.083 55.803 0.065 0.000 0.772 61 Q CB 1.346 30.133 28.738 0.082 0.000 1.232 61 Q HN 0.555 nan 8.270 nan 0.000 0.476 62 A N 3.370 126.190 122.820 -0.000 0.000 2.322 62 A HA 0.266 4.586 4.320 0.000 0.000 0.269 62 A C -0.622 176.870 177.584 -0.154 0.000 1.094 62 A CA -0.433 51.567 52.037 -0.062 0.000 0.807 62 A CB 0.783 19.753 19.000 -0.051 0.000 1.047 62 A HN 0.810 nan 8.150 nan 0.000 0.487 63 D N 1.090 121.270 120.400 -0.367 0.000 2.359 63 D HA 0.428 5.068 4.640 0.000 0.000 0.230 63 D C -0.925 175.189 176.300 -0.310 0.000 1.118 63 D CA 0.095 53.811 54.000 -0.472 0.000 0.844 63 D CB 0.847 40.973 40.800 -1.123 0.000 1.059 63 D HN 0.139 nan 8.370 nan 0.000 0.493 64 V N 5.127 124.939 119.914 -0.171 0.000 2.318 64 V HA 0.229 4.349 4.120 0.000 0.000 0.271 64 V C 0.138 176.184 176.094 -0.080 0.000 1.030 64 V CA -0.856 61.381 62.300 -0.106 0.000 0.844 64 V CB 1.362 33.146 31.823 -0.065 0.000 1.015 64 V HN 0.349 nan 8.190 nan 0.000 0.460 65 V N 4.128 124.000 119.914 -0.070 0.000 2.488 65 V HA 0.295 4.416 4.120 0.000 0.000 0.277 65 V C 0.092 176.170 176.094 -0.027 0.000 1.046 65 V CA -0.042 62.233 62.300 -0.040 0.000 0.986 65 V CB 1.472 33.278 31.823 -0.028 0.000 0.989 65 V HN 0.883 nan 8.190 nan 0.000 0.475 66 D N 3.443 123.831 120.400 -0.019 0.000 2.412 66 D HA 0.225 4.865 4.640 0.000 0.000 0.276 66 D C 0.116 176.411 176.300 -0.008 0.000 1.196 66 D CA -0.312 53.680 54.000 -0.013 0.000 0.905 66 D CB 1.032 41.825 40.800 -0.013 0.000 1.081 66 D HN 0.538 nan 8.370 nan 0.000 0.502 67 S N 1.299 116.996 115.700 -0.006 0.000 2.497 67 S HA 0.725 5.195 4.470 0.000 0.000 0.193 67 S C 0.601 175.199 174.600 -0.002 0.000 1.360 67 S CA -0.171 58.028 58.200 -0.003 0.000 1.204 67 S CB 0.712 63.912 63.200 -0.001 0.000 1.171 67 S HN 0.589 nan 8.310 nan 0.000 0.502 76 P HA 0.215 nan 4.420 nan 0.000 0.276 76 P C -1.392 175.899 177.300 -0.015 0.000 1.230 76 P CA -0.196 62.895 63.100 -0.014 0.000 0.776 76 P CB 1.513 33.204 31.700 -0.015 0.000 0.888 77 K N 2.395 122.783 120.400 -0.021 0.000 2.422 77 K HA 0.317 4.638 4.320 0.000 0.000 0.251 77 K C -1.329 175.249 176.600 -0.037 0.000 0.933 77 K CA -0.965 55.309 56.287 -0.021 0.000 0.798 77 K CB 2.479 34.971 32.500 -0.013 0.000 1.238 77 K HN 0.156 nan 8.250 nan 0.000 0.428 78 V N 5.476 125.368 119.914 -0.037 0.000 2.427 78 V HA 0.202 4.322 4.120 0.000 0.000 0.268 78 V C 1.692 177.751 176.094 -0.058 0.000 1.046 78 V CA 0.083 62.345 62.300 -0.062 0.000 0.970 78 V CB 1.053 32.850 31.823 -0.043 0.000 1.001 78 V HN 0.780 nan 8.190 nan 0.000 0.476 79 R N 3.928 124.357 120.500 -0.119 0.000 2.080 79 R HA 0.081 4.421 4.340 0.000 0.000 0.222 79 R C -0.171 176.165 176.300 0.060 0.000 1.107 79 R CA 0.986 57.054 56.100 -0.053 0.000 0.980 79 R CB 0.345 30.595 30.300 -0.084 0.000 0.879 79 R HN 0.814 nan 8.270 nan 0.000 0.439 80 Y N -4.181 116.125 120.300 0.010 0.000 2.662 80 Y HA 0.423 4.974 4.550 0.000 0.000 0.334 80 Y C -1.587 174.322 175.900 0.015 0.000 1.185 80 Y CA -1.423 56.683 58.100 0.010 0.000 1.074 80 Y CB 0.946 39.410 38.460 0.008 0.000 1.330 80 Y HN -0.290 nan 8.280 nan 0.000 0.458 81 T N 2.782 117.474 114.554 0.230 0.000 2.792 81 T HA 0.437 4.787 4.350 0.000 0.000 0.280 81 T C -0.841 173.981 174.700 0.203 0.000 0.990 81 T CA -0.813 61.382 62.100 0.159 0.000 0.960 81 T CB 1.418 70.338 68.868 0.087 0.000 0.939 81 T HN 0.617 nan 8.240 nan 0.000 0.439 82 Q N 1.626 121.546 119.800 0.201 0.000 2.230 82 Q HA 0.717 5.057 4.340 0.000 0.000 0.253 82 Q C -0.924 175.149 176.000 0.121 0.000 0.919 82 Q CA -0.876 55.015 55.803 0.146 0.000 0.908 82 Q CB 2.041 30.876 28.738 0.162 0.000 1.245 82 Q HN 0.390 nan 8.270 nan 0.000 0.437 83 V N 1.808 121.780 119.914 0.095 0.000 2.709 83 V HA 0.405 4.525 4.120 0.000 0.000 0.308 83 V C -1.388 174.786 176.094 0.134 0.000 1.062 83 V CA -0.911 61.455 62.300 0.110 0.000 0.901 83 V CB 2.219 34.084 31.823 0.069 0.000 1.003 83 V HN 0.742 nan 8.190 nan 0.000 0.425 84 W N 5.017 126.311 121.300 -0.011 0.000 2.463 84 W HA 0.671 5.331 4.660 0.000 0.000 0.316 84 W C 0.000 176.447 176.519 -0.121 0.000 1.004 84 W CA -0.707 56.593 57.345 -0.075 0.000 1.309 84 W CB 1.771 31.203 29.460 -0.048 0.000 1.288 84 W HN 0.707 nan 8.180 nan 0.000 0.423 85 S N 4.351 120.137 115.700 0.143 0.000 2.664 85 S HA 0.699 5.169 4.470 0.000 0.000 0.304 85 S C -0.906 173.627 174.600 -0.111 0.000 1.099 85 S CA -0.459 57.789 58.200 0.079 0.000 1.003 85 S CB 2.485 65.733 63.200 0.080 0.000 1.092 85 S HN 0.477 nan 8.310 nan 0.000 0.525 86 H N 0.448 119.623 119.070 0.174 0.000 2.679 86 H HA 0.507 5.063 4.556 0.000 0.000 0.360 86 H C -1.634 173.753 175.328 0.099 0.000 1.105 86 H CA -0.563 55.572 56.048 0.145 0.000 1.196 86 H CB 2.061 31.894 29.762 0.118 0.000 1.636 86 H HN 0.689 nan 8.280 nan 0.000 0.531 87 D N 2.675 123.189 120.400 0.190 0.000 2.505 87 D HA 0.272 4.912 4.640 0.000 0.000 0.250 87 D C -1.057 175.318 176.300 0.125 0.000 1.164 87 D CA -0.520 53.559 54.000 0.132 0.000 0.870 87 D CB 1.591 42.445 40.800 0.090 0.000 1.160 87 D HN 0.183 nan 8.370 nan 0.000 0.549 88 V N 3.419 123.403 119.914 0.117 0.000 2.357 88 V HA 0.400 4.520 4.120 0.000 0.000 0.284 88 V C 0.479 176.630 176.094 0.095 0.000 1.018 88 V CA -0.682 61.680 62.300 0.103 0.000 0.841 88 V CB 1.614 33.495 31.823 0.096 0.000 0.991 88 V HN 0.518 nan 8.190 nan 0.000 0.437 89 T N 6.870 121.476 114.554 0.086 0.000 2.727 89 T HA 0.491 4.841 4.350 0.000 0.000 0.298 89 T C -0.170 174.584 174.700 0.091 0.000 0.942 89 T CA -0.086 62.065 62.100 0.084 0.000 0.997 89 T CB 0.080 68.986 68.868 0.064 0.000 0.917 89 T HN 0.280 nan 8.240 nan 0.000 0.487 90 I N 4.494 125.138 120.570 0.123 0.000 2.362 90 I HA 0.328 4.498 4.170 0.000 0.000 0.289 90 I C 0.256 176.475 176.117 0.169 0.000 0.994 90 I CA -0.968 60.413 61.300 0.134 0.000 1.158 90 I CB 1.462 39.543 38.000 0.135 0.000 1.315 90 I HN 0.282 nan 8.210 nan 0.000 0.451 91 V N 6.039 126.025 119.914 0.119 0.000 2.546 91 V HA 0.284 4.404 4.120 0.000 0.000 0.284 91 V C 1.365 177.542 176.094 0.139 0.000 1.050 91 V CA -0.168 62.192 62.300 0.099 0.000 0.981 91 V CB 1.336 33.193 31.823 0.058 0.000 0.990 91 V HN 0.946 nan 8.190 nan 0.000 0.474 92 A N 4.293 127.195 122.820 0.136 0.000 1.968 92 A HA -0.093 4.227 4.320 0.000 0.000 0.217 92 A C 1.639 179.300 177.584 0.129 0.000 1.169 92 A CA 1.533 53.696 52.037 0.211 0.000 0.638 92 A CB -0.428 18.643 19.000 0.118 0.000 0.812 92 A HN 0.937 nan 8.150 nan 0.000 0.446 93 N N 0.585 119.330 118.700 0.074 0.000 2.313 93 N HA 0.014 4.754 4.740 0.000 0.000 0.207 93 N C 0.238 175.774 175.510 0.043 0.000 1.141 93 N CA 0.576 53.656 53.050 0.051 0.000 0.830 93 N CB -0.762 37.745 38.487 0.033 0.000 1.008 93 N HN 0.335 nan 8.380 nan 0.000 0.481 94 S N -0.169 115.562 115.700 0.052 0.000 2.576 94 S HA 0.167 4.637 4.470 0.000 0.000 0.272 94 S C 0.571 175.190 174.600 0.031 0.000 1.352 94 S CA -0.399 57.826 58.200 0.041 0.000 1.021 94 S CB 0.117 63.346 63.200 0.049 0.000 0.887 94 S HN 0.452 nan 8.310 nan 0.000 0.542 95 T N -1.452 113.117 114.554 0.025 0.000 2.913 95 T HA 0.263 4.613 4.350 0.000 0.000 0.297 95 T C 0.906 175.615 174.700 0.015 0.000 1.029 95 T CA -0.542 61.568 62.100 0.017 0.000 1.104 95 T CB 0.861 69.738 68.868 0.015 0.000 0.964 95 T HN 0.788 nan 8.240 nan 0.000 0.532 96 E N 1.397 121.601 120.200 0.006 0.000 2.130 96 E HA -0.221 4.129 4.350 0.000 0.000 0.196 96 E C 2.301 178.903 176.600 0.004 0.000 0.998 96 E CA 1.327 57.726 56.400 -0.002 0.000 0.806 96 E CB -0.467 29.226 29.700 -0.011 0.000 0.738 96 E HN 0.878 nan 8.360 nan 0.000 0.459 97 A N 0.905 123.731 122.820 0.009 0.000 1.908 97 A HA -0.228 4.092 4.320 0.000 0.000 0.218 97 A C 2.324 179.922 177.584 0.024 0.000 1.181 97 A CA 2.269 54.315 52.037 0.015 0.000 0.627 97 A CB -0.714 18.294 19.000 0.013 0.000 0.818 97 A HN 0.455 nan 8.150 nan 0.000 0.445 98 S N -0.108 115.607 115.700 0.024 0.000 2.383 98 S HA -0.159 4.311 4.470 0.000 0.000 0.227 98 S C 1.986 176.611 174.600 0.041 0.000 1.026 98 S CA 1.094 59.312 58.200 0.031 0.000 0.981 98 S CB -0.429 62.789 63.200 0.030 0.000 0.818 98 S HN 0.644 nan 8.310 nan 0.000 0.472 99 R N 1.426 121.948 120.500 0.037 0.000 2.062 99 R HA 0.055 4.395 4.340 0.000 0.000 0.229 99 R C 2.467 178.806 176.300 0.066 0.000 1.128 99 R CA 1.445 57.572 56.100 0.044 0.000 0.960 99 R CB -0.381 29.931 30.300 0.019 0.000 0.855 99 R HN 0.390 nan 8.270 nan 0.000 0.432 100 K N 1.042 121.470 120.400 0.047 0.000 2.063 100 K HA -0.137 4.184 4.320 0.000 0.000 0.208 100 K C 2.165 178.839 176.600 0.124 0.000 1.048 100 K CA 1.968 58.299 56.287 0.074 0.000 0.928 100 K CB -0.458 32.060 32.500 0.030 0.000 0.713 100 K HN 0.015 nan 8.250 nan 0.000 0.442 101 S N -0.429 115.318 115.700 0.078 0.000 2.368 101 S HA -0.100 4.370 4.470 0.000 0.000 0.225 101 S C 1.799 176.437 174.600 0.063 0.000 1.030 101 S CA 1.152 59.390 58.200 0.063 0.000 0.999 101 S CB -0.431 62.794 63.200 0.041 0.000 0.844 101 S HN 0.377 nan 8.310 nan 0.000 0.459 102 L N 0.789 122.055 121.223 0.072 0.000 2.046 102 L HA -0.022 4.318 4.340 0.000 0.000 0.208 102 L C 2.061 178.968 176.870 0.062 0.000 1.077 102 L CA 2.187 57.065 54.840 0.063 0.000 0.747 102 L CB -1.197 40.905 42.059 0.071 0.000 0.896 102 L HN 0.558 nan 8.230 nan 0.000 0.432 103 Y N 0.419 120.718 120.300 -0.002 0.000 2.097 103 Y HA -0.287 4.263 4.550 0.000 0.000 0.282 103 Y C 2.265 178.157 175.900 -0.013 0.000 1.152 103 Y CA 2.234 60.326 58.100 -0.014 0.000 1.136 103 Y CB -0.395 38.049 38.460 -0.026 0.000 0.975 103 Y HN 0.315 nan 8.280 nan 0.000 0.498 104 D N 0.267 120.665 120.400 -0.002 0.000 2.144 104 D HA -0.175 4.465 4.640 0.000 0.000 0.199 104 D C 2.289 178.518 176.300 -0.118 0.000 0.984 104 D CA 1.512 55.469 54.000 -0.073 0.000 0.834 104 D CB -0.342 40.491 40.800 0.055 0.000 0.955 104 D HN 0.432 nan 8.370 nan 0.000 0.465 105 L N 0.427 121.609 121.223 -0.069 0.000 2.109 105 L HA -0.114 4.226 4.340 0.000 0.000 0.207 105 L C 2.495 179.321 176.870 -0.074 0.000 1.086 105 L CA 0.998 55.807 54.840 -0.051 0.000 0.760 105 L CB -0.439 41.612 42.059 -0.014 0.000 0.910 105 L HN -0.000 nan 8.230 nan 0.000 0.437 106 T N -0.633 113.855 114.554 -0.110 0.000 2.737 106 T HA -0.217 4.134 4.350 0.000 0.000 0.265 106 T C 1.895 176.494 174.700 -0.168 0.000 1.038 106 T CA 1.321 63.359 62.100 -0.102 0.000 1.144 106 T CB -0.052 68.765 68.868 -0.085 0.000 0.866 106 T HN 0.203 nan 8.240 nan 0.000 0.434 107 K N 0.916 121.113 120.400 -0.338 0.000 2.059 107 K HA -0.183 4.137 4.320 0.000 0.000 0.212 107 K C 2.606 179.106 176.600 -0.167 0.000 1.050 107 K CA 1.861 57.949 56.287 -0.331 0.000 0.927 107 K CB -0.381 31.826 32.500 -0.488 0.000 0.714 107 K HN 0.254 nan 8.250 nan 0.000 0.447 108 S N 0.355 115.979 115.700 -0.126 0.000 2.348 108 S HA -0.164 4.306 4.470 0.000 0.000 0.221 108 S C 1.959 176.537 174.600 -0.036 0.000 1.033 108 S CA 1.299 59.460 58.200 -0.064 0.000 1.010 108 S CB -0.425 62.748 63.200 -0.046 0.000 0.891 108 S HN 0.384 nan 8.310 nan 0.000 0.442 109 L N 1.890 123.097 121.223 -0.027 0.000 2.012 109 L HA -0.023 4.317 4.340 0.000 0.000 0.210 109 L C 2.363 179.255 176.870 0.037 0.000 1.073 109 L CA 1.898 56.745 54.840 0.010 0.000 0.748 109 L CB -0.894 41.179 42.059 0.023 0.000 0.891 109 L HN 0.283 nan 8.230 nan 0.000 0.431 110 V N -0.020 119.909 119.914 0.025 0.000 2.427 110 V HA -0.207 3.913 4.120 0.000 0.000 0.248 110 V C 2.704 178.803 176.094 0.009 0.000 1.051 110 V CA 1.426 63.752 62.300 0.043 0.000 1.048 110 V CB -1.372 30.426 31.823 -0.041 0.000 0.666 110 V HN 0.599 nan 8.190 nan 0.000 0.456 111 A N 0.366 123.171 122.820 -0.024 0.000 2.172 111 A HA -0.044 4.276 4.320 0.000 0.000 0.216 111 A C 1.544 179.129 177.584 0.002 0.000 1.154 111 A CA 1.158 53.183 52.037 -0.021 0.000 0.701 111 A CB -0.847 18.130 19.000 -0.038 0.000 0.789 111 A HN 0.635 nan 8.150 nan 0.000 0.465 112 T N -2.828 111.735 114.554 0.015 0.000 2.900 112 T HA 0.262 4.612 4.350 0.000 0.000 0.307 112 T C 0.996 175.713 174.700 0.029 0.000 1.065 112 T CA 0.254 62.366 62.100 0.019 0.000 1.105 112 T CB 1.160 70.041 68.868 0.021 0.000 0.979 112 T HN 0.091 nan 8.240 nan 0.000 0.544 113 S N 1.383 117.096 115.700 0.022 0.000 2.447 113 S HA -0.115 4.355 4.470 0.000 0.000 0.233 113 S C 2.135 176.751 174.600 0.027 0.000 1.006 113 S CA 0.852 59.066 58.200 0.024 0.000 0.957 113 S CB -0.286 62.923 63.200 0.016 0.000 0.773 113 S HN 0.766 nan 8.310 nan 0.000 0.507 114 Q N 0.317 120.133 119.800 0.026 0.000 2.123 114 Q HA 0.003 4.343 4.340 0.000 0.000 0.199 114 Q C 2.170 178.189 176.000 0.031 0.000 0.966 114 Q CA 1.094 56.911 55.803 0.023 0.000 0.845 114 Q CB -0.284 28.464 28.738 0.017 0.000 0.907 114 Q HN 0.399 nan 8.270 nan 0.000 0.439 115 V N 1.273 121.218 119.914 0.052 0.000 2.407 115 V HA -0.222 3.898 4.120 0.000 0.000 0.245 115 V C 2.215 178.371 176.094 0.103 0.000 1.041 115 V CA 1.831 64.180 62.300 0.082 0.000 1.040 115 V CB -0.454 31.449 31.823 0.133 0.000 0.671 115 V HN 0.390 nan 8.190 nan 0.000 0.455 116 E N 0.478 120.738 120.200 0.100 0.000 2.065 116 E HA -0.310 4.040 4.350 0.000 0.000 0.201 116 E C 1.772 178.409 176.600 0.061 0.000 1.016 116 E CA 2.122 58.578 56.400 0.093 0.000 0.818 116 E CB -0.105 29.634 29.700 0.064 0.000 0.749 116 E HN 0.606 nan 8.360 nan 0.000 0.453 117 D N 0.140 120.563 120.400 0.039 0.000 2.149 117 D HA -0.129 4.511 4.640 0.000 0.000 0.201 117 D C 1.993 178.297 176.300 0.008 0.000 0.972 117 D CA 0.508 54.520 54.000 0.021 0.000 0.835 117 D CB -0.311 40.498 40.800 0.014 0.000 0.966 117 D HN 0.192 nan 8.370 nan 0.000 0.476 118 L N 0.537 121.762 121.223 0.004 0.000 2.046 118 L HA -0.150 4.190 4.340 0.000 0.000 0.208 118 L C 2.137 178.979 176.870 -0.047 0.000 1.077 118 L CA 1.324 56.151 54.840 -0.023 0.000 0.747 118 L CB -0.207 41.836 42.059 -0.027 0.000 0.896 118 L HN -0.124 nan 8.230 nan 0.000 0.432 119 V N -1.729 118.164 119.914 -0.035 0.000 2.302 119 V HA -0.170 3.950 4.120 0.000 0.000 0.243 119 V C 2.267 178.348 176.094 -0.021 0.000 1.036 119 V CA 1.502 63.761 62.300 -0.069 0.000 1.020 119 V CB -0.164 31.641 31.823 -0.030 0.000 0.657 119 V HN 0.279 nan 8.190 nan 0.000 0.453 120 V N 0.579 120.506 119.914 0.021 0.000 2.591 120 V HA -0.060 4.060 4.120 0.000 0.000 0.249 120 V C 1.349 177.447 176.094 0.006 0.000 1.053 120 V CA 1.954 64.269 62.300 0.026 0.000 1.068 120 V CB -0.769 31.081 31.823 0.045 0.000 0.689 120 V HN 0.642 nan 8.190 nan 0.000 0.462 121 N N -0.793 117.907 118.700 -0.001 0.000 2.160 121 N HA 0.383 5.123 4.740 0.000 0.000 0.226 121 N C 0.141 175.641 175.510 -0.018 0.000 1.256 121 N CA -0.167 52.879 53.050 -0.007 0.000 0.890 121 N CB 0.907 39.394 38.487 -0.001 0.000 1.116 121 N HN 0.146 nan 8.380 nan 0.000 0.517 122 L N 0.142 121.349 121.223 -0.028 0.000 3.839 122 L HA -0.192 4.148 4.340 0.000 0.000 0.416 122 L C -0.770 176.084 176.870 -0.026 0.000 1.195 122 L CA 0.057 54.876 54.840 -0.035 0.000 0.946 122 L CB -1.968 40.067 42.059 -0.040 0.000 1.891 122 L HN 0.011 nan 8.230 nan 0.000 0.963 123 V N 0.904 120.807 119.914 -0.018 0.000 2.415 123 V HA 0.206 4.326 4.120 0.000 0.000 0.267 123 V C -1.357 174.728 176.094 -0.014 0.000 1.042 123 V CA -0.975 61.318 62.300 -0.012 0.000 1.000 123 V CB 0.658 32.478 31.823 -0.005 0.000 1.015 123 V HN 0.021 nan 8.190 nan 0.000 0.478 124 P HA 0.176 nan 4.420 nan 0.000 0.270 124 P C -0.250 177.044 177.300 -0.010 0.000 1.223 124 P CA -0.253 62.837 63.100 -0.016 0.000 0.785 124 P CB 0.539 32.230 31.700 -0.016 0.000 0.923 125 L N 1.051 122.268 121.223 -0.009 0.000 2.436 125 L HA 0.570 4.910 4.340 0.000 0.000 0.265 125 L C 1.017 177.885 176.870 -0.003 0.000 1.168 125 L CA 0.100 54.938 54.840 -0.003 0.000 0.815 125 L CB -0.196 41.862 42.059 -0.002 0.000 1.109 125 L HN 0.690 nan 8.230 nan 0.000 0.462 126 G N 1.727 110.527 108.800 0.000 0.000 2.768 126 G HA2 -0.085 3.875 3.960 0.000 0.000 0.666 126 G HA3 -0.085 3.875 3.960 0.000 0.000 0.666 126 G C -0.575 174.325 174.900 0.000 0.000 1.162 126 G CA -0.945 44.155 45.100 -0.000 0.000 1.226 126 G HN 0.378 nan 8.290 nan 0.000 0.535 127 R N 0.000 120.501 120.500 0.001 0.000 2.786 127 R HA 0.000 4.340 4.340 0.000 0.000 0.208 127 R CA 0.000 56.101 56.100 0.001 0.000 0.921 127 R CB 0.000 30.302 30.300 0.002 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535