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 3fpv_1_F DATA FIRST_RESID 16 DATA SEQUENCE VAARGGELTQ STHLTLEAAT KAARAAVEAA EKDGRHVSVA VVDRNGNTLV DATA SEQUENCE TLRGDGAGPQ SYESAERKAF TAVSWNAPTS ELAKRLAQAP TLKDIPGTLF DATA SEQUENCE LAGGTPVTAK GAPVAGIGVA GAPSGDLDEQ YARAGAAVLG H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.095 176.094 0.001 0.000 1.182 16 V CA 0.000 62.300 62.300 0.001 0.000 1.235 16 V CB 0.000 31.823 31.823 0.001 0.000 1.184 17 A N 2.886 125.707 122.820 0.001 0.000 2.466 17 A HA 0.972 5.292 4.320 0.000 0.000 0.291 17 A C 0.237 177.822 177.584 0.002 0.000 1.234 17 A CA -0.009 52.029 52.037 0.001 0.000 0.752 17 A CB 1.022 20.023 19.000 0.001 0.000 1.153 17 A HN 2.392 nan 8.150 nan 0.000 0.458 18 A N 3.297 126.118 122.820 0.002 0.000 2.440 18 A HA 0.651 4.971 4.320 0.000 0.000 0.251 18 A C 0.704 178.289 177.584 0.002 0.000 1.089 18 A CA -0.116 51.923 52.037 0.002 0.000 0.779 18 A CB 0.164 19.166 19.000 0.002 0.000 1.022 18 A HN 0.951 nan 8.150 nan 0.000 0.492 19 R N 1.425 121.926 120.500 0.002 0.000 3.045 19 R HA 0.672 5.012 4.340 0.000 0.000 0.245 19 R C 0.975 177.276 176.300 0.001 0.000 1.333 19 R CA -0.465 55.636 56.100 0.002 0.000 1.036 19 R CB 0.526 30.827 30.300 0.001 0.000 1.340 19 R HN 0.499 nan 8.270 nan 0.000 0.488 20 G N -0.615 108.186 108.800 0.001 0.000 2.712 20 G HA2 -0.033 3.927 3.960 0.000 0.000 0.212 20 G HA3 -0.033 3.927 3.960 0.000 0.000 0.212 20 G C 0.987 175.887 174.900 0.000 0.000 1.142 20 G CA 0.350 45.451 45.100 0.001 0.000 0.789 20 G HN 0.638 nan 8.290 nan 0.000 0.535 21 G N 0.478 109.278 108.800 0.000 0.000 2.572 21 G HA2 0.070 4.030 3.960 0.000 0.000 0.216 21 G HA3 0.070 4.030 3.960 0.000 0.000 0.216 21 G C 1.237 176.137 174.900 -0.000 0.000 1.133 21 G CA 0.344 45.444 45.100 -0.000 0.000 0.791 21 G HN 0.536 nan 8.290 nan 0.000 0.538 22 E N -0.511 119.689 120.200 0.001 0.000 2.501 22 E HA 0.288 4.638 4.350 0.000 0.000 0.201 22 E C 0.039 176.640 176.600 0.002 0.000 1.016 22 E CA -0.307 56.093 56.400 0.001 0.000 0.920 22 E CB 0.643 30.343 29.700 0.001 0.000 1.023 22 E HN 0.280 nan 8.360 nan 0.000 0.474 23 L N 0.501 121.725 121.223 0.002 0.000 2.334 23 L HA 0.494 4.834 4.340 0.000 0.000 0.275 23 L C 0.169 177.040 176.870 0.001 0.000 1.036 23 L CA -0.554 54.288 54.840 0.003 0.000 0.807 23 L CB 1.816 43.878 42.059 0.004 0.000 1.231 23 L HN -0.117 nan 8.230 nan 0.000 0.438 24 T N 0.703 115.258 114.554 0.002 0.000 2.883 24 T HA 0.396 4.746 4.350 0.000 0.000 0.296 24 T C -1.118 173.583 174.700 0.002 0.000 1.117 24 T CA -0.614 61.485 62.100 -0.001 0.000 1.006 24 T CB 1.807 70.672 68.868 -0.005 0.000 1.191 24 T HN 0.519 nan 8.240 nan 0.000 0.508 25 Q N 1.612 121.408 119.800 -0.005 0.000 2.266 25 Q HA 0.607 4.947 4.340 0.000 0.000 0.261 25 Q C -0.678 175.305 176.000 -0.028 0.000 0.985 25 Q CA -0.772 55.028 55.803 -0.005 0.000 0.873 25 Q CB 2.066 30.799 28.738 -0.008 0.000 1.306 25 Q HN 0.811 nan 8.270 nan 0.000 0.447 26 S N 0.263 115.941 115.700 -0.036 0.000 2.568 26 S HA 0.696 5.166 4.470 0.000 0.000 0.293 26 S C -0.519 173.906 174.600 -0.291 0.000 1.089 26 S CA -0.601 57.510 58.200 -0.148 0.000 0.945 26 S CB 1.998 65.113 63.200 -0.141 0.000 1.077 26 S HN 0.389 nan 8.310 nan 0.000 0.485 27 T N 2.914 117.215 114.554 -0.422 0.000 2.823 27 T HA 0.597 4.947 4.350 0.000 0.000 0.279 27 T C -0.994 173.354 174.700 -0.586 0.000 0.998 27 T CA -0.536 61.348 62.100 -0.361 0.000 0.994 27 T CB 0.603 69.371 68.868 -0.166 0.000 0.960 27 T HN 0.706 nan 8.240 nan 0.000 0.448 28 H N 1.043 120.102 119.070 -0.018 0.000 2.821 28 H HA 0.389 4.945 4.556 0.000 0.000 0.373 28 H C -0.199 175.118 175.328 -0.019 0.000 1.165 28 H CA -0.893 55.143 56.048 -0.019 0.000 1.154 28 H CB 1.451 31.203 29.762 -0.017 0.000 1.765 28 H HN 0.374 nan 8.280 nan 0.000 0.549 29 L N 2.193 123.477 121.223 0.100 0.000 2.559 29 L HA -0.029 4.311 4.340 0.000 0.000 0.282 29 L C 1.211 178.118 176.870 0.061 0.000 1.232 29 L CA 0.159 55.033 54.840 0.056 0.000 0.885 29 L CB 0.105 42.182 42.059 0.030 0.000 1.131 29 L HN 0.727 nan 8.230 nan 0.000 0.498 30 T N 0.101 114.674 114.554 0.032 0.000 2.903 30 T HA 0.036 4.386 4.350 0.000 0.000 0.314 30 T C 1.068 175.771 174.700 0.005 0.000 1.078 30 T CA -0.732 61.377 62.100 0.015 0.000 1.114 30 T CB 0.995 69.868 68.868 0.008 0.000 0.987 30 T HN 0.515 nan 8.240 nan 0.000 0.548 31 L N 0.771 121.992 121.223 -0.004 0.000 2.051 31 L HA -0.100 4.240 4.340 0.000 0.000 0.214 31 L C 2.578 179.446 176.870 -0.004 0.000 1.076 31 L CA 2.278 57.115 54.840 -0.006 0.000 0.758 31 L CB -1.173 40.880 42.059 -0.009 0.000 0.890 31 L HN 0.957 nan 8.230 nan 0.000 0.433 32 E N -0.414 119.784 120.200 -0.004 0.000 2.051 32 E HA -0.184 4.166 4.350 0.000 0.000 0.192 32 E C 2.094 178.689 176.600 -0.008 0.000 0.991 32 E CA 1.637 58.034 56.400 -0.005 0.000 0.799 32 E CB -0.389 29.308 29.700 -0.005 0.000 0.748 32 E HN 0.590 nan 8.360 nan 0.000 0.449 33 A N 0.579 123.393 122.820 -0.010 0.000 1.898 33 A HA 0.035 4.355 4.320 0.000 0.000 0.216 33 A C 2.413 179.988 177.584 -0.015 0.000 1.181 33 A CA 1.767 53.794 52.037 -0.017 0.000 0.620 33 A CB -0.930 18.059 19.000 -0.019 0.000 0.819 33 A HN 0.379 nan 8.150 nan 0.000 0.442 34 A N -0.634 122.182 122.820 -0.007 0.000 1.908 34 A HA -0.109 4.211 4.320 0.000 0.000 0.218 34 A C 2.304 179.885 177.584 -0.005 0.000 1.181 34 A CA 2.376 54.410 52.037 -0.004 0.000 0.627 34 A CB -1.289 17.710 19.000 -0.000 0.000 0.818 34 A HN 0.442 nan 8.150 nan 0.000 0.445 35 T N -0.383 114.169 114.554 -0.004 0.000 2.777 35 T HA -0.127 4.223 4.350 0.000 0.000 0.266 35 T C 1.948 176.646 174.700 -0.003 0.000 1.040 35 T CA 1.598 63.697 62.100 -0.001 0.000 1.141 35 T CB -0.183 68.685 68.868 0.000 0.000 0.868 35 T HN 0.642 nan 8.240 nan 0.000 0.444 36 K N 1.369 121.764 120.400 -0.008 0.000 2.032 36 K HA -0.063 4.257 4.320 0.000 0.000 0.209 36 K C 2.455 179.048 176.600 -0.011 0.000 1.048 36 K CA 1.397 57.677 56.287 -0.012 0.000 0.927 36 K CB -0.353 32.134 32.500 -0.021 0.000 0.712 36 K HN 0.281 nan 8.250 nan 0.000 0.441 37 A N 0.730 123.541 122.820 -0.014 0.000 1.929 37 A HA 0.021 4.341 4.320 0.000 0.000 0.216 37 A C 2.297 179.882 177.584 0.002 0.000 1.176 37 A CA 1.505 53.536 52.037 -0.010 0.000 0.628 37 A CB -0.714 18.278 19.000 -0.014 0.000 0.816 37 A HN 0.493 nan 8.150 nan 0.000 0.444 38 A N 0.271 123.092 122.820 0.001 0.000 1.865 38 A HA -0.192 4.129 4.320 0.000 0.000 0.217 38 A C 2.250 179.839 177.584 0.009 0.000 1.191 38 A CA 1.624 53.665 52.037 0.006 0.000 0.623 38 A CB -0.495 18.507 19.000 0.003 0.000 0.826 38 A HN 0.537 nan 8.150 nan 0.000 0.444 39 R N -0.635 119.868 120.500 0.005 0.000 2.115 39 R HA 0.017 4.357 4.340 0.000 0.000 0.230 39 R C 2.400 178.702 176.300 0.002 0.000 1.111 39 R CA 0.932 57.035 56.100 0.005 0.000 0.976 39 R CB -0.419 29.883 30.300 0.004 0.000 0.870 39 R HN 0.519 nan 8.270 nan 0.000 0.445 40 A N 1.413 124.235 122.820 0.004 0.000 1.933 40 A HA -0.115 4.205 4.320 0.000 0.000 0.218 40 A C 2.352 179.943 177.584 0.012 0.000 1.175 40 A CA 1.699 53.740 52.037 0.007 0.000 0.628 40 A CB -0.486 18.521 19.000 0.011 0.000 0.814 40 A HN 0.380 nan 8.150 nan 0.000 0.444 41 A N -0.620 122.213 122.820 0.022 0.000 1.897 41 A HA 0.075 4.395 4.320 0.000 0.000 0.215 41 A C 2.211 179.798 177.584 0.005 0.000 1.181 41 A CA 1.539 53.603 52.037 0.045 0.000 0.620 41 A CB -0.894 18.142 19.000 0.060 0.000 0.821 41 A HN 0.347 nan 8.150 nan 0.000 0.443 42 V N 0.347 120.256 119.914 -0.009 0.000 2.252 42 V HA -0.342 3.778 4.120 0.000 0.000 0.249 42 V C 2.569 178.615 176.094 -0.080 0.000 1.056 42 V CA 2.512 64.790 62.300 -0.037 0.000 1.022 42 V CB -0.822 30.996 31.823 -0.007 0.000 0.641 42 V HN 0.811 nan 8.190 nan 0.000 0.445 43 E N 0.261 120.430 120.200 -0.051 0.000 2.070 43 E HA -0.298 4.052 4.350 0.000 0.000 0.197 43 E C 2.163 178.704 176.600 -0.098 0.000 1.004 43 E CA 1.806 58.173 56.400 -0.055 0.000 0.805 43 E CB -0.277 29.408 29.700 -0.024 0.000 0.744 43 E HN 0.571 nan 8.360 nan 0.000 0.451 44 A N 0.854 123.614 122.820 -0.100 0.000 1.969 44 A HA -0.001 4.319 4.320 0.000 0.000 0.218 44 A C 2.347 179.680 177.584 -0.419 0.000 1.169 44 A CA 1.604 53.568 52.037 -0.121 0.000 0.635 44 A CB -0.600 18.416 19.000 0.027 0.000 0.810 44 A HN 0.436 nan 8.150 nan 0.000 0.445 45 A N -0.273 122.142 122.820 -0.674 0.000 1.898 45 A HA -0.118 4.202 4.320 0.000 0.000 0.216 45 A C 1.933 179.191 177.584 -0.544 0.000 1.181 45 A CA 1.552 52.917 52.037 -1.120 0.000 0.620 45 A CB -0.354 18.202 19.000 -0.740 0.000 0.819 45 A HN 0.448 nan 8.150 nan 0.000 0.442 46 E N 0.100 120.122 120.200 -0.297 0.000 2.152 46 E HA -0.116 4.234 4.350 0.000 0.000 0.192 46 E C 1.795 178.310 176.600 -0.141 0.000 0.983 46 E CA 0.639 56.936 56.400 -0.172 0.000 0.818 46 E CB -0.282 29.371 29.700 -0.078 0.000 0.758 46 E HN 0.546 nan 8.360 nan 0.000 0.467 47 K N 0.707 121.023 120.400 -0.139 0.000 2.160 47 K HA -0.171 4.149 4.320 0.000 0.000 0.206 47 K C 1.110 177.659 176.600 -0.085 0.000 1.047 47 K CA 1.115 57.348 56.287 -0.089 0.000 0.930 47 K CB 0.010 32.471 32.500 -0.065 0.000 0.720 47 K HN -0.028 nan 8.250 nan 0.000 0.450 48 D N -0.956 119.361 120.400 -0.138 0.000 2.340 48 D HA 0.073 4.713 4.640 0.000 0.000 0.217 48 D C 0.403 176.640 176.300 -0.104 0.000 1.081 48 D CA 0.409 54.361 54.000 -0.081 0.000 0.842 48 D CB 0.364 41.153 40.800 -0.018 0.000 0.934 48 D HN 0.344 nan 8.370 nan 0.000 0.511 49 G N 1.295 110.007 108.800 -0.146 0.000 2.198 49 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 49 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 49 G C 0.397 175.083 174.900 -0.357 0.000 1.025 49 G CA 0.199 45.192 45.100 -0.177 0.000 0.769 49 G HN 0.250 nan 8.290 nan 0.000 0.507 50 R N -0.255 120.005 120.500 -0.401 0.000 2.787 50 R HA 0.719 5.059 4.340 0.000 0.000 0.271 50 R C -0.321 175.663 176.300 -0.525 0.000 0.993 50 R CA -0.724 55.108 56.100 -0.447 0.000 0.993 50 R CB 0.873 31.073 30.300 -0.168 0.000 1.155 50 R HN 0.375 nan 8.270 nan 0.000 0.486 51 H N 1.636 120.704 119.070 -0.004 0.000 2.762 51 H HA 0.362 4.918 4.556 0.000 0.000 0.310 51 H C -0.571 174.774 175.328 0.028 0.000 1.004 51 H CA -0.718 55.330 56.048 0.000 0.000 1.267 51 H CB 0.797 30.564 29.762 0.009 0.000 1.437 51 H HN 0.357 nan 8.280 nan 0.000 0.498 52 V N 0.510 120.492 119.914 0.114 0.000 2.919 52 V HA 0.682 4.802 4.120 0.000 0.000 0.316 52 V C 0.254 176.407 176.094 0.099 0.000 1.077 52 V CA -0.812 61.551 62.300 0.106 0.000 0.977 52 V CB 2.191 34.081 31.823 0.111 0.000 1.039 52 V HN 0.548 nan 8.190 nan 0.000 0.441 53 S N 1.506 117.263 115.700 0.096 0.000 2.578 53 S HA 0.787 5.257 4.470 0.000 0.000 0.283 53 S C -0.451 174.168 174.600 0.031 0.000 1.195 53 S CA -0.488 57.761 58.200 0.081 0.000 1.050 53 S CB 1.498 64.764 63.200 0.109 0.000 1.012 53 S HN 0.801 nan 8.310 nan 0.000 0.511 54 V N 1.880 121.795 119.914 0.002 0.000 2.588 54 V HA 0.816 4.936 4.120 0.000 0.000 0.304 54 V C -0.294 175.760 176.094 -0.066 0.000 1.042 54 V CA -0.667 61.625 62.300 -0.013 0.000 0.877 54 V CB 1.592 33.423 31.823 0.014 0.000 0.996 54 V HN 0.972 nan 8.190 nan 0.000 0.425 55 A N 4.164 126.941 122.820 -0.073 0.000 2.371 55 A HA 0.888 5.208 4.320 0.000 0.000 0.311 55 A C -1.060 176.500 177.584 -0.040 0.000 1.068 55 A CA -0.576 51.408 52.037 -0.089 0.000 0.744 55 A CB 1.866 20.780 19.000 -0.142 0.000 1.239 55 A HN 0.658 nan 8.150 nan 0.000 0.435 56 V N 2.612 122.509 119.914 -0.029 0.000 2.398 56 V HA 0.493 4.613 4.120 0.000 0.000 0.286 56 V C -0.374 175.718 176.094 -0.003 0.000 1.026 56 V CA -0.434 61.859 62.300 -0.012 0.000 0.868 56 V CB 1.335 33.154 31.823 -0.006 0.000 0.982 56 V HN 0.640 nan 8.190 nan 0.000 0.443 57 V N 4.073 123.992 119.914 0.009 0.000 2.487 57 V HA 0.347 4.467 4.120 0.000 0.000 0.298 57 V C 0.108 176.216 176.094 0.023 0.000 1.028 57 V CA -0.667 61.652 62.300 0.031 0.000 0.860 57 V CB 1.839 33.708 31.823 0.076 0.000 0.991 57 V HN 0.911 nan 8.190 nan 0.000 0.427 58 D N 2.548 122.970 120.400 0.036 0.000 2.378 58 D HA 0.004 4.644 4.640 0.000 0.000 0.238 58 D C 1.193 177.498 176.300 0.009 0.000 1.180 58 D CA -0.276 53.752 54.000 0.047 0.000 0.895 58 D CB 1.033 41.881 40.800 0.079 0.000 1.192 58 D HN 0.556 nan 8.370 nan 0.000 0.438 59 R N 1.743 122.240 120.500 -0.005 0.000 2.249 59 R HA -0.172 4.168 4.340 0.000 0.000 0.230 59 R C 1.034 177.296 176.300 -0.063 0.000 1.121 59 R CA 1.527 57.582 56.100 -0.074 0.000 0.997 59 R CB -0.369 29.881 30.300 -0.083 0.000 0.867 59 R HN 0.408 nan 8.270 nan 0.000 0.465 60 N N -0.744 117.966 118.700 0.017 0.000 2.322 60 N HA 0.076 4.816 4.740 0.000 0.000 0.216 60 N C 0.021 175.563 175.510 0.052 0.000 1.144 60 N CA 0.372 53.441 53.050 0.032 0.000 0.830 60 N CB -0.003 38.531 38.487 0.079 0.000 1.034 60 N HN 0.193 nan 8.380 nan 0.000 0.484 61 G N 0.721 109.566 108.800 0.076 0.000 2.716 61 G HA2 0.020 3.981 3.960 0.000 0.000 0.296 61 G HA3 0.020 3.981 3.960 0.000 0.000 0.296 61 G C -0.167 174.822 174.900 0.148 0.000 0.811 61 G CA -0.629 44.539 45.100 0.112 0.000 1.758 61 G HN 0.227 nan 8.290 nan 0.000 0.512 62 N N 1.409 120.153 118.700 0.075 0.000 2.356 62 N HA -0.015 4.725 4.740 0.000 0.000 0.252 62 N C 0.718 176.252 175.510 0.041 0.000 1.241 62 N CA 0.549 53.624 53.050 0.042 0.000 0.861 62 N CB 0.555 39.048 38.487 0.010 0.000 1.075 62 N HN 0.266 nan 8.380 nan 0.000 0.461 63 T N 2.640 117.210 114.554 0.025 0.000 2.853 63 T HA 0.107 4.457 4.350 0.000 0.000 0.298 63 T C 1.755 176.456 174.700 0.001 0.000 0.978 63 T CA -0.108 61.998 62.100 0.009 0.000 1.152 63 T CB 0.486 69.348 68.868 -0.010 0.000 0.914 63 T HN 0.296 nan 8.240 nan 0.000 0.539 64 L N 2.907 124.129 121.223 -0.001 0.000 2.269 64 L HA 0.277 4.617 4.340 0.000 0.000 0.200 64 L C 0.232 177.100 176.870 -0.004 0.000 1.069 64 L CA 0.272 55.108 54.840 -0.005 0.000 0.804 64 L CB 0.232 42.288 42.059 -0.004 0.000 0.987 64 L HN 0.361 nan 8.230 nan 0.000 0.468 65 V N -0.019 119.891 119.914 -0.007 0.000 2.686 65 V HA 0.365 4.485 4.120 0.000 0.000 0.306 65 V C -0.473 175.608 176.094 -0.022 0.000 1.065 65 V CA -0.619 61.678 62.300 -0.004 0.000 0.894 65 V CB 1.842 33.664 31.823 -0.002 0.000 1.004 65 V HN 0.299 nan 8.190 nan 0.000 0.424 66 T N 3.027 117.578 114.554 -0.005 0.000 2.829 66 T HA 0.859 5.209 4.350 0.000 0.000 0.280 66 T C -0.931 173.802 174.700 0.055 0.000 0.999 66 T CA -0.669 61.414 62.100 -0.029 0.000 0.983 66 T CB 1.479 70.305 68.868 -0.070 0.000 0.968 66 T HN 0.389 nan 8.240 nan 0.000 0.446 67 L N 2.439 123.690 121.223 0.046 0.000 2.376 67 L HA 0.577 4.917 4.340 0.000 0.000 0.275 67 L C 0.253 177.203 176.870 0.133 0.000 0.987 67 L CA -1.038 53.855 54.840 0.088 0.000 0.828 67 L CB 2.117 44.206 42.059 0.049 0.000 1.249 67 L HN 0.611 nan 8.230 nan 0.000 0.409 68 R N 1.918 122.530 120.500 0.188 0.000 2.196 68 R HA 0.440 4.780 4.340 0.000 0.000 0.340 68 R C 0.277 176.637 176.300 0.100 0.000 1.043 68 R CA -0.351 55.863 56.100 0.190 0.000 0.883 68 R CB 1.145 31.552 30.300 0.177 0.000 1.078 68 R HN 0.839 nan 8.270 nan 0.000 0.462 69 G N 2.982 111.838 108.800 0.094 0.000 2.491 69 G HA2 -0.049 3.911 3.960 0.000 0.000 0.238 69 G HA3 -0.049 3.911 3.960 0.000 0.000 0.238 69 G C -0.505 174.419 174.900 0.041 0.000 1.277 69 G CA -0.516 44.629 45.100 0.074 0.000 0.851 69 G HN 0.654 nan 8.290 nan 0.000 0.573 70 D N 0.606 121.013 120.400 0.012 0.000 2.412 70 D HA 0.327 4.967 4.640 0.000 0.000 0.257 70 D C 1.406 177.591 176.300 -0.191 0.000 1.217 70 D CA 1.545 55.508 54.000 -0.061 0.000 0.897 70 D CB 0.805 41.569 40.800 -0.059 0.000 1.132 70 D HN 0.850 nan 8.370 nan 0.000 0.493 71 G N 1.751 110.444 108.800 -0.178 0.000 2.159 71 G HA2 -0.209 3.751 3.960 0.000 0.000 0.256 71 G HA3 -0.209 3.751 3.960 0.000 0.000 0.256 71 G C 0.563 175.405 174.900 -0.096 0.000 0.977 71 G CA 0.128 45.074 45.100 -0.256 0.000 0.652 71 G HN 0.847 nan 8.290 nan 0.000 0.531 72 A N 0.371 123.200 122.820 0.015 0.000 2.483 72 A HA 0.633 4.953 4.320 0.000 0.000 0.238 72 A C 1.359 178.982 177.584 0.064 0.000 1.070 72 A CA 0.943 53.036 52.037 0.093 0.000 0.770 72 A CB 0.250 19.315 19.000 0.108 0.000 1.008 72 A HN 1.870 nan 8.150 nan 0.000 0.497 73 G N 1.507 110.354 108.800 0.079 0.000 2.491 73 G HA2 0.382 4.342 3.960 0.000 0.000 0.238 73 G HA3 0.382 4.342 3.960 0.000 0.000 0.238 73 G C -1.093 173.845 174.900 0.062 0.000 1.277 73 G CA -0.451 44.686 45.100 0.061 0.000 0.851 73 G HN 0.568 nan 8.290 nan 0.000 0.573 74 P HA -0.113 nan 4.420 nan 0.000 0.229 74 P C 1.463 178.801 177.300 0.064 0.000 1.160 74 P CA 0.806 63.929 63.100 0.040 0.000 0.777 74 P CB 0.311 32.020 31.700 0.016 0.000 0.814 75 Q N 1.199 121.038 119.800 0.064 0.000 2.311 75 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 75 Q C 1.723 177.777 176.000 0.091 0.000 0.954 75 Q CA 1.835 57.680 55.803 0.069 0.000 0.885 75 Q CB -1.049 27.721 28.738 0.054 0.000 0.963 75 Q HN 0.313 nan 8.270 nan 0.000 0.471 76 S N -0.877 114.886 115.700 0.105 0.000 2.461 76 S HA -0.096 4.374 4.470 0.000 0.000 0.228 76 S C 1.845 176.514 174.600 0.115 0.000 1.005 76 S CA 0.303 58.562 58.200 0.100 0.000 0.942 76 S CB -0.721 62.539 63.200 0.101 0.000 0.776 76 S HN 0.466 nan 8.310 nan 0.000 0.514 77 Y N 2.086 122.400 120.300 0.024 0.000 2.070 77 Y HA -0.075 4.475 4.550 0.000 0.000 0.279 77 Y C 2.612 178.521 175.900 0.016 0.000 1.134 77 Y CA 2.159 60.270 58.100 0.019 0.000 1.113 77 Y CB -0.396 38.071 38.460 0.012 0.000 0.981 77 Y HN 0.282 nan 8.280 nan 0.000 0.487 78 E N -0.878 119.420 120.200 0.164 0.000 2.110 78 E HA -0.220 4.130 4.350 0.000 0.000 0.193 78 E C 2.421 179.021 176.600 -0.000 0.000 0.988 78 E CA 1.110 57.544 56.400 0.057 0.000 0.804 78 E CB -0.263 29.494 29.700 0.095 0.000 0.745 78 E HN 0.392 nan 8.360 nan 0.000 0.458 79 S N -0.039 115.676 115.700 0.026 0.000 2.370 79 S HA -0.231 4.239 4.470 0.000 0.000 0.226 79 S C 2.043 176.642 174.600 -0.003 0.000 1.033 79 S CA 1.348 59.560 58.200 0.020 0.000 1.011 79 S CB -0.225 62.998 63.200 0.039 0.000 0.852 79 S HN 0.381 nan 8.310 nan 0.000 0.457 80 A N 0.884 123.687 122.820 -0.028 0.000 1.902 80 A HA -0.117 4.203 4.320 0.000 0.000 0.217 80 A C 2.037 179.582 177.584 -0.064 0.000 1.181 80 A CA 1.736 53.744 52.037 -0.048 0.000 0.623 80 A CB -0.766 18.186 19.000 -0.079 0.000 0.818 80 A HN 0.716 nan 8.150 nan 0.000 0.443 81 E N -0.651 119.483 120.200 -0.109 0.000 2.077 81 E HA -0.178 4.172 4.350 0.000 0.000 0.193 81 E C 2.335 178.932 176.600 -0.005 0.000 0.989 81 E CA 1.156 57.502 56.400 -0.089 0.000 0.800 81 E CB -0.135 29.483 29.700 -0.135 0.000 0.746 81 E HN 0.552 nan 8.360 nan 0.000 0.452 82 R N 0.586 121.084 120.500 -0.004 0.000 2.153 82 R HA -0.014 4.326 4.340 0.000 0.000 0.218 82 R C 2.221 178.571 176.300 0.084 0.000 1.072 82 R CA 0.628 56.753 56.100 0.042 0.000 0.990 82 R CB 0.004 30.310 30.300 0.010 0.000 0.889 82 R HN 0.029 nan 8.270 nan 0.000 0.452 83 K N 0.704 121.124 120.400 0.034 0.000 2.026 83 K HA -0.074 4.246 4.320 0.000 0.000 0.208 83 K C 2.197 178.809 176.600 0.019 0.000 1.048 83 K CA 1.408 57.703 56.287 0.014 0.000 0.929 83 K CB -0.131 32.372 32.500 0.004 0.000 0.713 83 K HN 0.113 nan 8.250 nan 0.000 0.439 84 A N 1.190 124.027 122.820 0.029 0.000 1.877 84 A HA -0.191 4.129 4.320 0.000 0.000 0.216 84 A C 2.016 179.623 177.584 0.039 0.000 1.186 84 A CA 1.281 53.332 52.037 0.023 0.000 0.620 84 A CB -0.803 18.207 19.000 0.016 0.000 0.822 84 A HN 0.370 nan 8.150 nan 0.000 0.443 85 F N 1.477 121.387 119.950 -0.066 0.000 2.095 85 F HA -0.208 4.319 4.527 0.000 0.000 0.298 85 F C 2.460 178.203 175.800 -0.096 0.000 1.104 85 F CA 2.424 60.376 58.000 -0.079 0.000 1.232 85 F CB -0.514 38.444 39.000 -0.071 0.000 0.987 85 F HN 0.224 nan 8.300 nan 0.000 0.475 86 T N 0.549 115.127 114.554 0.040 0.000 2.777 86 T HA -0.132 4.218 4.350 0.000 0.000 0.266 86 T C 2.210 176.880 174.700 -0.050 0.000 1.040 86 T CA 1.210 63.284 62.100 -0.043 0.000 1.141 86 T CB -0.820 67.979 68.868 -0.114 0.000 0.868 86 T HN 0.392 nan 8.240 nan 0.000 0.444 87 A N 0.782 123.570 122.820 -0.054 0.000 1.883 87 A HA -0.058 4.262 4.320 0.000 0.000 0.217 87 A C 2.548 180.095 177.584 -0.061 0.000 1.186 87 A CA 1.572 53.591 52.037 -0.030 0.000 0.624 87 A CB -1.110 17.875 19.000 -0.026 0.000 0.822 87 A HN 0.353 nan 8.150 nan 0.000 0.444 88 V N -0.548 119.281 119.914 -0.142 0.000 2.871 88 V HA -0.088 4.032 4.120 0.000 0.000 0.256 88 V C 2.477 178.398 176.094 -0.288 0.000 1.082 88 V CA 2.140 64.335 62.300 -0.175 0.000 1.105 88 V CB -0.270 31.453 31.823 -0.167 0.000 0.713 88 V HN 0.539 nan 8.190 nan 0.000 0.473 89 S N -0.867 114.551 115.700 -0.470 0.000 2.382 89 S HA -0.127 4.343 4.470 0.000 0.000 0.228 89 S C 1.232 175.431 174.600 -0.668 0.000 1.027 89 S CA 1.536 59.278 58.200 -0.764 0.000 0.991 89 S CB -0.218 62.251 63.200 -1.218 0.000 0.823 89 S HN 0.831 nan 8.310 nan 0.000 0.469 90 W N 0.652 121.866 121.300 -0.143 0.000 2.702 90 W HA 0.395 5.055 4.660 0.000 0.000 0.369 90 W C 0.462 176.944 176.519 -0.062 0.000 0.987 90 W CA -0.479 56.821 57.345 -0.076 0.000 1.702 90 W CB -0.641 28.797 29.460 -0.036 0.000 1.138 90 W HN 0.269 nan 8.180 nan 0.000 0.552 91 N N 1.465 120.209 118.700 0.074 0.000 2.738 91 N HA -0.168 4.572 4.740 0.000 0.000 0.249 91 N C -0.901 174.642 175.510 0.056 0.000 1.047 91 N CA 1.251 54.322 53.050 0.034 0.000 0.707 91 N CB -1.077 37.421 38.487 0.018 0.000 0.937 91 N HN 0.122 nan 8.380 nan 0.000 0.545 92 A N -0.708 122.151 122.820 0.065 0.000 2.612 92 A HA 0.747 5.067 4.320 0.000 0.000 0.293 92 A C -2.945 174.659 177.584 0.032 0.000 1.075 92 A CA -1.139 50.927 52.037 0.049 0.000 0.680 92 A CB 1.336 20.373 19.000 0.062 0.000 1.279 92 A HN 0.080 nan 8.150 nan 0.000 0.411 93 P HA 0.142 nan 4.420 nan 0.000 0.268 93 P C 1.179 178.484 177.300 0.008 0.000 1.205 93 P CA 0.574 63.678 63.100 0.007 0.000 0.771 93 P CB 0.556 32.258 31.700 0.002 0.000 0.858 94 T N -1.327 113.223 114.554 -0.005 0.000 2.881 94 T HA -0.181 4.169 4.350 0.000 0.000 0.270 94 T C 1.778 176.493 174.700 0.024 0.000 1.068 94 T CA 1.587 63.678 62.100 -0.014 0.000 1.131 94 T CB -1.050 67.797 68.868 -0.035 0.000 0.871 94 T HN 0.455 nan 8.240 nan 0.000 0.479 95 S N 1.539 117.248 115.700 0.015 0.000 2.368 95 S HA -0.172 4.298 4.470 0.000 0.000 0.225 95 S C 2.107 176.721 174.600 0.024 0.000 1.030 95 S CA 1.211 59.422 58.200 0.018 0.000 0.999 95 S CB -0.639 62.561 63.200 -0.000 0.000 0.844 95 S HN 0.654 nan 8.310 nan 0.000 0.459 96 E N 0.954 121.166 120.200 0.019 0.000 2.077 96 E HA -0.093 4.257 4.350 0.000 0.000 0.193 96 E C 2.104 178.722 176.600 0.031 0.000 0.989 96 E CA 1.373 57.784 56.400 0.018 0.000 0.800 96 E CB -0.224 29.484 29.700 0.014 0.000 0.746 96 E HN 0.616 nan 8.360 nan 0.000 0.452 97 L N 0.137 121.395 121.223 0.057 0.000 2.141 97 L HA -0.095 4.245 4.340 0.000 0.000 0.209 97 L C 2.603 179.609 176.870 0.227 0.000 1.094 97 L CA 0.752 55.659 54.840 0.113 0.000 0.763 97 L CB -0.402 41.710 42.059 0.089 0.000 0.908 97 L HN 0.161 nan 8.230 nan 0.000 0.437 98 A N 0.265 123.209 122.820 0.207 0.000 2.024 98 A HA -0.216 4.104 4.320 0.000 0.000 0.220 98 A C 2.244 179.845 177.584 0.029 0.000 1.164 98 A CA 1.519 53.656 52.037 0.167 0.000 0.643 98 A CB -0.326 18.747 19.000 0.121 0.000 0.806 98 A HN 0.324 nan 8.150 nan 0.000 0.451 99 K N -0.597 119.811 120.400 0.013 0.000 2.365 99 K HA -0.022 4.298 4.320 0.000 0.000 0.199 99 K C 1.854 178.419 176.600 -0.058 0.000 1.045 99 K CA 0.736 57.010 56.287 -0.022 0.000 0.962 99 K CB -0.066 32.425 32.500 -0.015 0.000 0.759 99 K HN 0.424 nan 8.250 nan 0.000 0.469 100 R N 0.357 120.807 120.500 -0.084 0.000 2.276 100 R HA 0.040 4.380 4.340 0.000 0.000 0.203 100 R C 1.649 177.836 176.300 -0.188 0.000 1.017 100 R CA 0.488 56.505 56.100 -0.138 0.000 1.010 100 R CB -0.029 30.163 30.300 -0.180 0.000 0.900 100 R HN 0.178 nan 8.270 nan 0.000 0.469 101 L N -0.191 120.912 121.223 -0.201 0.000 2.395 101 L HA 0.036 4.377 4.340 0.000 0.000 0.218 101 L C 2.425 179.207 176.870 -0.146 0.000 1.130 101 L CA 0.362 55.062 54.840 -0.233 0.000 0.826 101 L CB -0.355 41.558 42.059 -0.244 0.000 0.941 101 L HN 0.184 nan 8.230 nan 0.000 0.451 102 A N -0.164 122.593 122.820 -0.105 0.000 1.898 102 A HA -0.237 4.083 4.320 0.000 0.000 0.216 102 A C 2.215 179.754 177.584 -0.074 0.000 1.181 102 A CA 1.503 53.495 52.037 -0.076 0.000 0.620 102 A CB -0.284 18.682 19.000 -0.056 0.000 0.819 102 A HN 0.314 nan 8.150 nan 0.000 0.442 103 Q N -1.146 118.605 119.800 -0.080 0.000 2.212 103 Q HA 0.320 4.660 4.340 0.000 0.000 0.199 103 Q C 0.543 176.493 176.000 -0.083 0.000 0.950 103 Q CA 1.226 56.986 55.803 -0.072 0.000 0.863 103 Q CB 0.044 28.743 28.738 -0.066 0.000 0.944 103 Q HN 0.557 nan 8.270 nan 0.000 0.465 104 A N 0.234 122.984 122.820 -0.117 0.000 2.943 104 A HA 0.369 4.689 4.320 0.000 0.000 0.327 104 A C -2.223 175.256 177.584 -0.175 0.000 1.141 104 A CA -1.141 50.818 52.037 -0.130 0.000 0.773 104 A CB 0.627 19.544 19.000 -0.137 0.000 1.143 104 A HN 0.069 nan 8.150 nan 0.000 0.463 105 P HA -0.117 nan 4.420 nan 0.000 0.223 105 P C 1.195 178.398 177.300 -0.162 0.000 1.151 105 P CA 1.749 64.758 63.100 -0.151 0.000 0.787 105 P CB -0.106 31.537 31.700 -0.096 0.000 0.788 106 T N -3.850 110.626 114.554 -0.130 0.000 3.107 106 T HA 0.165 4.515 4.350 0.000 0.000 0.249 106 T C 1.773 176.411 174.700 -0.103 0.000 1.096 106 T CA -0.103 61.943 62.100 -0.091 0.000 1.012 106 T CB -1.002 67.839 68.868 -0.045 0.000 0.977 106 T HN -0.017 nan 8.240 nan 0.000 0.527 107 L N 1.245 122.340 121.223 -0.214 0.000 2.127 107 L HA -0.097 4.243 4.340 0.000 0.000 0.211 107 L C 2.713 179.457 176.870 -0.209 0.000 1.089 107 L CA 1.582 56.264 54.840 -0.263 0.000 0.757 107 L CB -0.453 41.267 42.059 -0.565 0.000 0.899 107 L HN 0.463 nan 8.230 nan 0.000 0.434 108 K N -1.299 118.915 120.400 -0.310 0.000 2.504 108 K HA -0.094 4.226 4.320 0.000 0.000 0.195 108 K C 0.696 177.365 176.600 0.115 0.000 1.036 108 K CA 1.072 57.332 56.287 -0.045 0.000 0.984 108 K CB -0.056 32.389 32.500 -0.092 0.000 0.788 108 K HN 0.223 nan 8.250 nan 0.000 0.488 109 D N 1.157 121.600 120.400 0.070 0.000 2.350 109 D HA 0.103 4.743 4.640 0.000 0.000 0.213 109 D C 0.350 176.728 176.300 0.130 0.000 1.031 109 D CA 0.080 54.131 54.000 0.085 0.000 0.861 109 D CB 0.136 40.962 40.800 0.043 0.000 0.926 109 D HN 0.253 nan 8.370 nan 0.000 0.520 110 I N 2.999 123.691 120.570 0.203 0.000 2.662 110 I HA 0.004 4.174 4.170 0.000 0.000 0.285 110 I C -2.040 174.220 176.117 0.239 0.000 1.161 110 I CA -1.375 60.078 61.300 0.256 0.000 1.415 110 I CB 0.147 38.397 38.000 0.416 0.000 1.385 110 I HN -0.358 nan 8.210 nan 0.000 0.552 111 P HA 0.018 nan 4.420 nan 0.000 0.262 111 P C 0.808 178.145 177.300 0.063 0.000 1.182 111 P CA 0.636 63.788 63.100 0.088 0.000 0.761 111 P CB 0.598 32.328 31.700 0.049 0.000 0.795 112 G N 1.427 110.214 108.800 -0.022 0.000 2.175 112 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 112 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 112 G C 0.284 175.154 174.900 -0.050 0.000 0.982 112 G CA 0.251 45.214 45.100 -0.229 0.000 0.641 112 G HN 0.817 nan 8.290 nan 0.000 0.527 113 T N -1.566 113.095 114.554 0.178 0.000 2.928 113 T HA 0.755 5.105 4.350 0.000 0.000 0.284 113 T C -0.510 174.288 174.700 0.164 0.000 1.008 113 T CA -0.459 61.795 62.100 0.256 0.000 1.057 113 T CB 2.548 71.665 68.868 0.415 0.000 1.018 113 T HN 1.315 nan 8.240 nan 0.000 0.493 114 L N 1.931 123.189 121.223 0.058 0.000 2.491 114 L HA 0.532 4.872 4.340 0.000 0.000 0.267 114 L C -1.643 175.223 176.870 -0.008 0.000 0.971 114 L CA -0.858 54.032 54.840 0.083 0.000 0.857 114 L CB 1.118 43.213 42.059 0.061 0.000 1.226 114 L HN 0.749 nan 8.230 nan 0.000 0.408 115 F N 6.603 126.591 119.950 0.064 0.000 2.573 115 F HA 0.562 5.089 4.527 0.000 0.000 0.349 115 F C -0.302 175.510 175.800 0.018 0.000 1.213 115 F CA -0.192 57.828 58.000 0.033 0.000 1.300 115 F CB 0.546 39.543 39.000 -0.005 0.000 1.661 115 F HN 0.384 nan 8.300 nan 0.000 0.616 116 L N 1.340 122.622 121.223 0.099 0.000 2.493 116 L HA 0.772 5.112 4.340 0.000 0.000 0.265 116 L C -0.427 176.461 176.870 0.031 0.000 0.954 116 L CA -0.780 54.101 54.840 0.069 0.000 0.844 116 L CB 1.429 43.527 42.059 0.065 0.000 1.302 116 L HN 0.207 nan 8.230 nan 0.000 0.405 117 A N 2.854 125.686 122.820 0.021 0.000 2.531 117 A HA 0.514 4.834 4.320 0.000 0.000 0.236 117 A C 1.179 178.757 177.584 -0.010 0.000 1.062 117 A CA 0.917 52.954 52.037 -0.000 0.000 0.760 117 A CB -0.269 18.724 19.000 -0.012 0.000 0.995 117 A HN 2.023 nan 8.150 nan 0.000 0.501 118 G N 0.715 109.503 108.800 -0.019 0.000 2.370 118 G HA2 0.267 4.227 3.960 0.000 0.000 0.174 118 G HA3 0.267 4.227 3.960 0.000 0.000 0.174 118 G C 0.414 175.309 174.900 -0.007 0.000 1.002 118 G CA 0.167 45.256 45.100 -0.018 0.000 0.730 118 G HN 1.813 nan 8.290 nan 0.000 0.497 119 G N -0.484 108.310 108.800 -0.010 0.000 2.461 119 G HA2 0.655 4.615 3.960 0.000 0.000 0.323 119 G HA3 0.655 4.615 3.960 0.000 0.000 0.323 119 G C -0.973 173.922 174.900 -0.009 0.000 1.229 119 G CA 0.208 45.303 45.100 -0.009 0.000 0.941 119 G HN 0.506 nan 8.290 nan 0.000 0.477 120 T N 2.896 117.446 114.554 -0.007 0.000 2.933 120 T HA 0.675 5.025 4.350 0.000 0.000 0.305 120 T C -2.773 171.922 174.700 -0.009 0.000 1.092 120 T CA -1.096 61.001 62.100 -0.005 0.000 1.008 120 T CB 2.598 71.465 68.868 -0.002 0.000 1.102 120 T HN 0.380 nan 8.240 nan 0.000 0.469 121 P HA 0.462 nan 4.420 nan 0.000 0.282 121 P C -1.081 176.211 177.300 -0.013 0.000 1.249 121 P CA -0.421 62.669 63.100 -0.016 0.000 0.806 121 P CB 1.001 32.694 31.700 -0.012 0.000 0.984 122 V N 2.706 122.609 119.914 -0.018 0.000 2.513 122 V HA 0.462 4.582 4.120 0.000 0.000 0.299 122 V C 0.797 176.877 176.094 -0.023 0.000 1.035 122 V CA -0.295 61.995 62.300 -0.017 0.000 0.889 122 V CB 1.552 33.365 31.823 -0.016 0.000 0.988 122 V HN 0.751 nan 8.190 nan 0.000 0.440 123 T N 1.343 115.885 114.554 -0.019 0.000 2.940 123 T HA 0.881 5.231 4.350 0.000 0.000 0.288 123 T C -0.400 174.285 174.700 -0.025 0.000 1.033 123 T CA -0.650 61.435 62.100 -0.025 0.000 1.033 123 T CB 2.027 70.884 68.868 -0.018 0.000 1.079 123 T HN 1.101 nan 8.240 nan 0.000 0.496 124 A N 1.745 124.544 122.820 -0.034 0.000 2.353 124 A HA 0.681 5.001 4.320 0.000 0.000 0.299 124 A C 0.019 177.584 177.584 -0.032 0.000 1.089 124 A CA -1.154 50.864 52.037 -0.031 0.000 0.736 124 A CB 0.447 19.423 19.000 -0.040 0.000 1.195 124 A HN 0.956 nan 8.150 nan 0.000 0.447 125 K N 1.635 122.023 120.400 -0.021 0.000 3.148 125 K HA -0.234 4.086 4.320 0.000 0.000 0.267 125 K C 1.113 177.701 176.600 -0.020 0.000 0.996 125 K CA 1.240 57.515 56.287 -0.019 0.000 0.737 125 K CB -1.784 30.703 32.500 -0.022 0.000 1.308 125 K HN 2.383 nan 8.250 nan 0.000 0.470 126 G N -1.423 107.366 108.800 -0.018 0.000 2.336 126 G HA2 -0.320 3.640 3.960 0.000 0.000 0.233 126 G HA3 -0.320 3.640 3.960 0.000 0.000 0.233 126 G C 0.290 175.177 174.900 -0.021 0.000 1.053 126 G CA 0.132 45.223 45.100 -0.015 0.000 0.625 126 G HN 1.028 nan 8.290 nan 0.000 0.511 127 A N 2.261 125.062 122.820 -0.032 0.000 2.327 127 A HA 0.734 5.054 4.320 0.000 0.000 0.283 127 A C -1.895 175.659 177.584 -0.050 0.000 1.127 127 A CA -0.972 51.039 52.037 -0.043 0.000 0.810 127 A CB 0.775 19.742 19.000 -0.055 0.000 1.066 127 A HN 0.268 nan 8.150 nan 0.000 0.492 128 P HA 0.158 nan 4.420 nan 0.000 0.271 128 P C 0.613 177.868 177.300 -0.075 0.000 1.220 128 P CA 0.130 63.194 63.100 -0.060 0.000 0.768 128 P CB 1.056 32.715 31.700 -0.069 0.000 0.848 129 V N 0.239 120.115 119.914 -0.064 0.000 3.473 129 V HA 0.661 4.781 4.120 0.000 0.000 0.253 129 V C 0.486 176.562 176.094 -0.029 0.000 1.340 129 V CA 0.506 62.766 62.300 -0.066 0.000 1.103 129 V CB -0.145 31.636 31.823 -0.069 0.000 0.881 129 V HN 0.628 nan 8.190 nan 0.000 0.451 130 A N -0.384 122.418 122.820 -0.030 0.000 2.609 130 A HA 0.891 5.211 4.320 0.000 0.000 0.291 130 A C -0.300 177.265 177.584 -0.032 0.000 1.096 130 A CA -0.090 51.935 52.037 -0.019 0.000 0.684 130 A CB 1.254 20.254 19.000 -0.001 0.000 1.282 130 A HN 1.024 nan 8.150 nan 0.000 0.412 131 G N 0.026 108.808 108.800 -0.029 0.000 2.513 131 G HA2 0.595 4.555 3.960 0.000 0.000 0.317 131 G HA3 0.595 4.555 3.960 0.000 0.000 0.317 131 G C -0.884 174.009 174.900 -0.011 0.000 1.277 131 G CA -0.492 44.592 45.100 -0.026 0.000 0.955 131 G HN 0.654 nan 8.290 nan 0.000 0.484 132 I N 1.778 122.343 120.570 -0.008 0.000 2.321 132 I HA 0.510 4.680 4.170 0.000 0.000 0.291 132 I C 0.712 176.830 176.117 0.001 0.000 0.998 132 I CA -0.569 60.730 61.300 -0.002 0.000 1.227 132 I CB 1.977 39.980 38.000 0.004 0.000 1.368 132 I HN 0.501 nan 8.210 nan 0.000 0.466 133 G N 5.475 114.274 108.800 -0.002 0.000 2.470 133 G HA2 0.654 4.614 3.960 0.000 0.000 0.320 133 G HA3 0.654 4.614 3.960 0.000 0.000 0.320 133 G C -1.133 173.771 174.900 0.007 0.000 1.245 133 G CA -0.394 44.706 45.100 -0.000 0.000 0.935 133 G HN 0.342 nan 8.290 nan 0.000 0.476 134 V N 0.869 120.797 119.914 0.024 0.000 2.656 134 V HA 0.836 4.956 4.120 0.000 0.000 0.307 134 V C 0.058 176.183 176.094 0.051 0.000 1.051 134 V CA -0.685 61.648 62.300 0.053 0.000 0.893 134 V CB 1.567 33.454 31.823 0.107 0.000 0.999 134 V HN 1.183 nan 8.190 nan 0.000 0.426 135 A N 2.727 125.583 122.820 0.060 0.000 2.398 135 A HA 0.849 5.169 4.320 0.000 0.000 0.301 135 A C 0.532 178.168 177.584 0.087 0.000 1.041 135 A CA 0.087 52.161 52.037 0.062 0.000 0.711 135 A CB 1.697 20.724 19.000 0.045 0.000 1.240 135 A HN 1.959 nan 8.150 nan 0.000 0.420 136 G N 0.138 108.992 108.800 0.089 0.000 2.198 136 G HA2 0.325 4.285 3.960 0.000 0.000 0.156 136 G HA3 0.325 4.285 3.960 0.000 0.000 0.156 136 G C 0.643 175.604 174.900 0.103 0.000 1.012 136 G CA 0.244 45.398 45.100 0.090 0.000 0.692 136 G HN 2.204 nan 8.290 nan 0.000 0.492 137 A N 0.733 123.630 122.820 0.128 0.000 2.577 137 A HA 0.490 4.810 4.320 0.000 0.000 0.233 137 A C 0.023 177.653 177.584 0.077 0.000 1.076 137 A CA 0.730 52.847 52.037 0.134 0.000 0.767 137 A CB 0.144 19.273 19.000 0.215 0.000 1.017 137 A HN 0.130 nan 8.150 nan 0.000 0.511 138 P HA -0.029 nan 4.420 nan 0.000 0.221 138 P C 0.243 177.559 177.300 0.027 0.000 1.145 138 P CA 1.736 64.861 63.100 0.042 0.000 0.795 138 P CB 0.022 31.744 31.700 0.036 0.000 0.775 139 S N -4.325 111.385 115.700 0.017 0.000 2.615 139 S HA 0.548 5.018 4.470 0.000 0.000 0.269 139 S C 1.096 175.684 174.600 -0.020 0.000 1.161 139 S CA -0.281 57.920 58.200 0.001 0.000 0.817 139 S CB 1.028 64.224 63.200 -0.006 0.000 1.131 139 S HN -0.010 nan 8.310 nan 0.000 0.467 140 G N 0.492 109.281 108.800 -0.019 0.000 2.448 140 G HA2 -0.070 3.890 3.960 0.000 0.000 0.218 140 G HA3 -0.070 3.890 3.960 0.000 0.000 0.218 140 G C 0.811 175.670 174.900 -0.067 0.000 1.135 140 G CA 1.060 46.143 45.100 -0.029 0.000 0.784 140 G HN 0.968 nan 8.290 nan 0.000 0.543 141 D N 0.545 120.903 120.400 -0.070 0.000 2.178 141 D HA -0.101 4.539 4.640 0.000 0.000 0.201 141 D C 2.225 178.418 176.300 -0.179 0.000 0.980 141 D CA 0.544 54.487 54.000 -0.094 0.000 0.842 141 D CB -0.293 40.468 40.800 -0.066 0.000 0.948 141 D HN 0.378 nan 8.370 nan 0.000 0.472 142 L N 0.249 121.341 121.223 -0.218 0.000 2.044 142 L HA -0.082 4.258 4.340 0.000 0.000 0.205 142 L C 2.088 178.496 176.870 -0.769 0.000 1.075 142 L CA 1.138 55.706 54.840 -0.453 0.000 0.747 142 L CB -0.494 41.410 42.059 -0.259 0.000 0.903 142 L HN -0.043 nan 8.230 nan 0.000 0.435 143 D N 0.295 120.490 120.400 -0.342 0.000 2.154 143 D HA -0.285 4.355 4.640 0.000 0.000 0.190 143 D C 2.038 178.222 176.300 -0.193 0.000 1.003 143 D CA 1.682 55.581 54.000 -0.168 0.000 0.849 143 D CB -0.046 40.735 40.800 -0.032 0.000 0.942 143 D HN 0.378 nan 8.370 nan 0.000 0.446 144 E N 0.069 120.163 120.200 -0.177 0.000 2.208 144 E HA -0.141 4.209 4.350 0.000 0.000 0.193 144 E C 2.053 178.573 176.600 -0.133 0.000 0.988 144 E CA 0.328 56.662 56.400 -0.110 0.000 0.828 144 E CB 0.113 29.767 29.700 -0.076 0.000 0.763 144 E HN 0.258 nan 8.360 nan 0.000 0.478 145 Q N -0.416 119.229 119.800 -0.259 0.000 2.096 145 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 145 Q C 1.539 177.490 176.000 -0.081 0.000 0.982 145 Q CA 1.602 57.275 55.803 -0.218 0.000 0.850 145 Q CB -0.038 28.502 28.738 -0.329 0.000 0.901 145 Q HN 0.401 nan 8.270 nan 0.000 0.422 146 Y N -0.620 119.680 120.300 0.000 0.000 2.314 146 Y HA 0.029 4.579 4.550 0.000 0.000 0.293 146 Y C 2.259 178.160 175.900 0.001 0.000 1.129 146 Y CA 0.546 58.646 58.100 0.000 0.000 1.201 146 Y CB -1.087 37.372 38.460 -0.001 0.000 0.999 146 Y HN 0.189 nan 8.280 nan 0.000 0.541 147 A N 0.696 123.578 122.820 0.103 0.000 1.902 147 A HA -0.181 4.139 4.320 0.000 0.000 0.217 147 A C 2.370 179.978 177.584 0.040 0.000 1.181 147 A CA 1.468 53.539 52.037 0.056 0.000 0.623 147 A CB -0.551 18.461 19.000 0.021 0.000 0.818 147 A HN 0.363 nan 8.150 nan 0.000 0.443 148 R N -0.627 119.889 120.500 0.027 0.000 2.096 148 R HA -0.093 4.247 4.340 0.000 0.000 0.235 148 R C 2.458 178.782 176.300 0.040 0.000 1.127 148 R CA 1.175 57.289 56.100 0.024 0.000 0.968 148 R CB -0.441 29.865 30.300 0.010 0.000 0.861 148 R HN 0.525 nan 8.270 nan 0.000 0.440 149 A N 0.645 123.503 122.820 0.064 0.000 1.933 149 A HA -0.070 4.250 4.320 0.000 0.000 0.218 149 A C 2.358 179.974 177.584 0.053 0.000 1.175 149 A CA 1.697 53.775 52.037 0.070 0.000 0.628 149 A CB -0.980 18.082 19.000 0.103 0.000 0.814 149 A HN 0.464 nan 8.150 nan 0.000 0.444 150 G N -0.412 108.420 108.800 0.053 0.000 2.418 150 G HA2 -0.003 3.957 3.960 0.000 0.000 0.217 150 G HA3 -0.003 3.957 3.960 0.000 0.000 0.217 150 G C 1.716 176.624 174.900 0.014 0.000 1.158 150 G CA 1.358 46.477 45.100 0.031 0.000 0.771 150 G HN 0.815 nan 8.290 nan 0.000 0.545 151 A N 0.886 123.716 122.820 0.016 0.000 2.019 151 A HA 0.341 4.661 4.320 0.000 0.000 0.219 151 A C 2.652 180.238 177.584 0.004 0.000 1.164 151 A CA 1.981 54.021 52.037 0.005 0.000 0.644 151 A CB -0.462 18.544 19.000 0.009 0.000 0.805 151 A HN 0.757 nan 8.150 nan 0.000 0.449 152 A N -0.170 122.664 122.820 0.024 0.000 2.119 152 A HA 0.168 4.488 4.320 0.000 0.000 0.216 152 A C 1.988 179.605 177.584 0.054 0.000 1.152 152 A CA 1.275 53.344 52.037 0.053 0.000 0.708 152 A CB -0.756 18.283 19.000 0.065 0.000 0.805 152 A HN 1.122 nan 8.150 nan 0.000 0.460 153 V N -2.263 117.646 119.914 -0.008 0.000 3.461 153 V HA 0.273 4.394 4.120 0.000 0.000 0.267 153 V C 0.602 176.521 176.094 -0.292 0.000 1.186 153 V CA 0.178 62.431 62.300 -0.079 0.000 1.154 153 V CB -1.191 30.610 31.823 -0.036 0.000 0.802 153 V HN 0.308 nan 8.190 nan 0.000 0.474 154 L N 0.320 121.406 121.223 -0.228 0.000 2.387 154 L HA 0.765 5.105 4.340 0.000 0.000 0.266 154 L C 1.722 178.433 176.870 -0.265 0.000 1.059 154 L CA -0.084 54.591 54.840 -0.274 0.000 0.801 154 L CB 0.389 42.377 42.059 -0.118 0.000 1.223 154 L HN 0.185 nan 8.230 nan 0.000 0.456 155 G N -0.806 107.894 108.800 -0.167 0.000 2.622 155 G HA2 0.235 4.195 3.960 0.000 0.000 0.156 155 G HA3 0.235 4.195 3.960 0.000 0.000 0.156 155 G C -0.306 174.265 174.900 -0.549 0.000 1.775 155 G CA 1.170 46.142 45.100 -0.212 0.000 0.928 155 G HN 0.930 nan 8.290 nan 0.000 0.384 156 H N 0.000 119.072 119.070 0.003 0.000 2.539 156 H HA 0.000 4.556 4.556 0.000 0.000 0.296 156 H CA 0.000 56.050 56.048 0.002 0.000 1.023 156 H CB 0.000 29.764 29.762 0.003 0.000 1.292 156 H HN 0.000 nan 8.280 nan 0.000 0.496