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 3elz_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSAFNGKWET ESQEGYEPFC KLIGIPDDVI AKGRDFKLVT EIVQNGDDFT DATA SEQUENCE WTQYYPNNHV VTNKFIVGKE SDMETVGGKK FKGIVSMEGG KLTISFPKYQ DATA SEQUENCE QTTEISGGKL VETSTASGAQ GTAVLVRTSK KV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.943 3.960 -0.029 0.000 0.244 -1 G C 0.000 174.939 174.900 0.065 0.000 0.946 -1 G CA 0.000 45.151 45.100 0.086 0.000 0.502 0 S N -0.462 115.306 115.700 0.114 0.000 2.733 0 S HA 0.415 4.868 4.470 -0.029 0.000 0.270 0 S C 2.179 176.885 174.600 0.176 0.000 1.062 0 S CA 1.364 59.627 58.200 0.106 0.000 1.256 0 S CB 0.392 63.625 63.200 0.055 0.000 1.187 0 S HN 1.885 nan 8.310 nan 0.000 0.666 1 A N 1.562 124.500 122.820 0.197 0.000 1.971 1 A HA -0.031 4.272 4.320 -0.029 0.000 0.222 1 A C 1.575 179.217 177.584 0.097 0.000 1.182 1 A CA 1.858 53.954 52.037 0.098 0.000 0.649 1 A CB -1.148 17.840 19.000 -0.021 0.000 0.818 1 A HN 0.626 nan 8.150 nan 0.000 0.458 2 F N -0.390 119.711 119.950 0.252 0.000 2.664 2 F HA 0.107 4.611 4.527 -0.039 0.000 0.296 2 F C 1.202 177.212 175.800 0.349 0.000 1.125 2 F CA -0.086 58.080 58.000 0.277 0.000 1.444 2 F CB -0.095 39.108 39.000 0.338 0.000 1.114 2 F HN 0.136 nan 8.300 nan 0.000 0.576 3 N N 1.089 120.021 118.700 0.386 0.000 2.458 3 N HA 0.314 5.036 4.740 -0.029 0.000 0.258 3 N C 0.346 175.953 175.510 0.162 0.000 1.219 3 N CA 1.564 54.747 53.050 0.222 0.000 0.902 3 N CB 0.569 39.119 38.487 0.104 0.000 1.076 3 N HN 0.426 nan 8.380 nan 0.000 0.455 4 G N 1.906 110.751 108.800 0.075 0.000 2.331 4 G HA2 -0.105 3.837 3.960 -0.029 0.000 0.479 4 G HA3 -0.105 3.837 3.960 -0.029 0.000 0.479 4 G C -1.377 173.422 174.900 -0.169 0.000 1.262 4 G CA -0.774 44.253 45.100 -0.123 0.000 1.029 4 G HN 0.625 nan 8.290 nan 0.000 0.487 5 K N -0.387 119.786 120.400 -0.377 0.000 2.274 5 K HA 0.630 4.933 4.320 -0.029 0.000 0.262 5 K C -1.313 175.016 176.600 -0.451 0.000 0.961 5 K CA -0.769 55.364 56.287 -0.256 0.000 0.833 5 K CB 1.028 33.416 32.500 -0.187 0.000 1.102 5 K HN 0.465 nan 8.250 nan 0.000 0.436 6 W N 1.955 123.209 121.300 -0.077 0.000 2.844 6 W HA 0.391 5.044 4.660 -0.012 0.000 0.340 6 W C -0.534 175.944 176.519 -0.068 0.000 1.093 6 W CA -0.634 56.671 57.345 -0.067 0.000 1.212 6 W CB 1.592 31.017 29.460 -0.059 0.000 1.422 6 W HN 0.488 nan 8.180 nan 0.000 0.515 7 E N 0.767 121.065 120.200 0.163 0.000 2.256 7 E HA 0.371 4.703 4.350 -0.029 0.000 0.268 7 E C -0.769 175.849 176.600 0.030 0.000 0.877 7 E CA -0.531 55.893 56.400 0.040 0.000 0.757 7 E CB 1.516 31.198 29.700 -0.030 0.000 1.183 7 E HN 0.277 nan 8.360 nan 0.000 0.418 8 T N 3.377 117.912 114.554 -0.031 0.000 2.908 8 T HA -0.027 4.305 4.350 -0.029 0.000 0.301 8 T C 0.913 175.586 174.700 -0.045 0.000 1.019 8 T CA 0.605 62.680 62.100 -0.041 0.000 1.152 8 T CB 0.485 69.293 68.868 -0.100 0.000 0.966 8 T HN 0.632 nan 8.240 nan 0.000 0.540 9 E N 1.421 121.610 120.200 -0.019 0.000 2.421 9 E HA 0.192 4.524 4.350 -0.029 0.000 0.209 9 E C 0.478 177.063 176.600 -0.025 0.000 0.871 9 E CA -0.388 55.998 56.400 -0.022 0.000 1.064 9 E CB 0.590 30.289 29.700 -0.002 0.000 1.075 9 E HN 0.515 nan 8.360 nan 0.000 0.513 10 S N 0.152 115.841 115.700 -0.019 0.000 2.556 10 S HA 0.424 4.877 4.470 -0.029 0.000 0.271 10 S C -1.243 173.347 174.600 -0.016 0.000 1.135 10 S CA -0.954 57.235 58.200 -0.019 0.000 0.858 10 S CB 1.842 65.038 63.200 -0.007 0.000 1.114 10 S HN 0.126 nan 8.310 nan 0.000 0.468 11 Q N 1.373 121.162 119.800 -0.017 0.000 2.290 11 Q HA 0.404 4.727 4.340 -0.029 0.000 0.269 11 Q C -1.302 174.727 176.000 0.048 0.000 1.016 11 Q CA -0.652 55.159 55.803 0.013 0.000 0.754 11 Q CB 2.091 30.823 28.738 -0.010 0.000 1.247 11 Q HN 0.671 nan 8.270 nan 0.000 0.451 12 E N 0.570 120.799 120.200 0.049 0.000 2.179 12 E HA 0.401 4.734 4.350 -0.029 0.000 0.275 12 E C 0.723 177.368 176.600 0.075 0.000 0.945 12 E CA -0.461 55.974 56.400 0.057 0.000 0.792 12 E CB 1.756 31.474 29.700 0.030 0.000 1.125 12 E HN 0.895 nan 8.360 nan 0.000 0.397 13 G N 2.304 111.166 108.800 0.103 0.000 2.136 13 G HA2 -0.397 3.545 3.960 -0.029 0.000 0.242 13 G HA3 -0.397 3.545 3.960 -0.029 0.000 0.242 13 G C 0.589 175.590 174.900 0.169 0.000 0.989 13 G CA 0.654 45.822 45.100 0.114 0.000 0.682 13 G HN 0.620 nan 8.290 nan 0.000 0.522 14 Y N 1.463 121.805 120.300 0.071 0.000 2.145 14 Y HA -0.137 4.391 4.550 -0.037 0.000 0.286 14 Y C 2.607 178.600 175.900 0.154 0.000 1.145 14 Y CA 2.529 60.690 58.100 0.102 0.000 1.148 14 Y CB 0.058 38.567 38.460 0.082 0.000 0.981 14 Y HN 0.485 nan 8.280 nan 0.000 0.507 15 E N 0.081 120.345 120.200 0.106 0.000 2.028 15 E HA -0.144 4.188 4.350 -0.029 0.000 0.191 15 E C -0.345 176.252 176.600 -0.005 0.000 0.988 15 E CA 1.336 57.745 56.400 0.016 0.000 0.799 15 E CB -2.015 27.748 29.700 0.106 0.000 0.755 15 E HN 0.435 nan 8.360 nan 0.000 0.447 16 P HA -0.128 nan 4.420 nan 0.000 0.217 16 P C 1.443 178.770 177.300 0.045 0.000 1.150 16 P CA 0.908 64.033 63.100 0.041 0.000 0.832 16 P CB -0.242 31.496 31.700 0.064 0.000 0.787 17 F N -0.038 119.874 119.950 -0.063 0.000 2.102 17 F HA -0.234 4.283 4.527 -0.017 0.000 0.298 17 F C 2.072 177.812 175.800 -0.101 0.000 1.105 17 F CA 1.493 59.456 58.000 -0.062 0.000 1.239 17 F CB -0.828 38.150 39.000 -0.036 0.000 0.991 17 F HN -0.085 nan 8.300 nan 0.000 0.474 18 C N 1.092 120.381 119.300 -0.018 0.000 2.429 18 C HA -0.141 4.302 4.460 -0.029 0.000 0.277 18 C C 2.727 177.631 174.990 -0.143 0.000 1.262 18 C CA 0.966 59.901 59.018 -0.138 0.000 1.733 18 C CB -1.024 26.534 27.740 -0.303 0.000 2.010 18 C HN 0.426 nan 8.230 nan 0.000 0.483 19 K N 0.609 120.942 120.400 -0.113 0.000 2.009 19 K HA -0.181 4.122 4.320 -0.029 0.000 0.210 19 K C 1.984 178.514 176.600 -0.116 0.000 1.049 19 K CA 1.255 57.488 56.287 -0.089 0.000 0.929 19 K CB -0.644 31.823 32.500 -0.055 0.000 0.714 19 K HN 0.457 nan 8.250 nan 0.000 0.440 20 L N 1.856 122.988 121.223 -0.151 0.000 2.013 20 L HA -0.160 4.163 4.340 -0.029 0.000 0.212 20 L C 2.149 178.895 176.870 -0.207 0.000 1.073 20 L CA 1.411 56.145 54.840 -0.176 0.000 0.753 20 L CB -0.257 41.676 42.059 -0.211 0.000 0.890 20 L HN 0.237 nan 8.230 nan 0.000 0.432 21 I N -3.183 117.215 120.570 -0.287 0.000 3.646 21 I HA 0.283 4.436 4.170 -0.029 0.000 0.301 21 I C 1.199 177.226 176.117 -0.151 0.000 1.276 21 I CA 0.536 61.687 61.300 -0.248 0.000 1.254 21 I CB -0.808 36.987 38.000 -0.341 0.000 1.020 21 I HN 0.342 nan 8.210 nan 0.000 0.473 22 G N 2.265 110.991 108.800 -0.124 0.000 2.149 22 G HA2 -0.238 3.705 3.960 -0.029 0.000 0.235 22 G HA3 -0.238 3.705 3.960 -0.029 0.000 0.235 22 G C -0.004 174.854 174.900 -0.068 0.000 1.018 22 G CA 0.046 45.096 45.100 -0.085 0.000 0.728 22 G HN 0.512 nan 8.290 nan 0.000 0.508 23 I N 2.481 123.008 120.570 -0.073 0.000 2.416 23 I HA 0.263 4.415 4.170 -0.029 0.000 0.288 23 I C -1.141 174.951 176.117 -0.041 0.000 1.051 23 I CA -2.094 59.175 61.300 -0.051 0.000 1.375 23 I CB 1.074 39.045 38.000 -0.049 0.000 1.407 23 I HN -0.017 nan 8.210 nan 0.000 0.516 24 P HA 0.121 nan 4.420 nan 0.000 0.274 24 P C -0.248 177.051 177.300 -0.002 0.000 1.237 24 P CA -0.265 62.825 63.100 -0.015 0.000 0.793 24 P CB 1.059 32.753 31.700 -0.011 0.000 0.977 25 D N 0.570 120.972 120.400 0.003 0.000 2.116 25 D HA -0.169 4.453 4.640 -0.029 0.000 0.193 25 D C 1.226 177.547 176.300 0.034 0.000 0.998 25 D CA 1.670 55.680 54.000 0.018 0.000 0.836 25 D CB -0.586 40.224 40.800 0.016 0.000 0.951 25 D HN 0.408 nan 8.370 nan 0.000 0.449 26 D N -0.411 120.006 120.400 0.029 0.000 2.178 26 D HA -0.085 4.538 4.640 -0.029 0.000 0.201 26 D C 2.165 178.494 176.300 0.047 0.000 0.980 26 D CA 0.310 54.331 54.000 0.036 0.000 0.842 26 D CB -0.107 40.707 40.800 0.025 0.000 0.948 26 D HN 0.096 nan 8.370 nan 0.000 0.472 27 V N 0.723 120.662 119.914 0.041 0.000 2.379 27 V HA -0.158 3.944 4.120 -0.029 0.000 0.245 27 V C 2.384 178.538 176.094 0.100 0.000 1.044 27 V CA 0.857 63.188 62.300 0.052 0.000 1.036 27 V CB -0.345 31.494 31.823 0.027 0.000 0.664 27 V HN 0.195 nan 8.190 nan 0.000 0.453 28 I N 1.000 121.628 120.570 0.096 0.000 2.118 28 I HA -0.307 3.846 4.170 -0.029 0.000 0.241 28 I C 2.726 179.007 176.117 0.274 0.000 1.070 28 I CA 1.860 63.261 61.300 0.168 0.000 1.327 28 I CB -0.698 37.344 38.000 0.070 0.000 1.034 28 I HN 0.297 nan 8.210 nan 0.000 0.405 29 A N 0.131 123.051 122.820 0.168 0.000 1.933 29 A HA -0.221 4.082 4.320 -0.029 0.000 0.218 29 A C 2.333 179.993 177.584 0.127 0.000 1.175 29 A CA 1.487 53.609 52.037 0.142 0.000 0.628 29 A CB -0.448 18.608 19.000 0.093 0.000 0.814 29 A HN 0.238 nan 8.150 nan 0.000 0.444 30 K N -0.693 119.776 120.400 0.115 0.000 2.362 30 K HA -0.075 4.228 4.320 -0.029 0.000 0.200 30 K C 1.446 178.117 176.600 0.118 0.000 1.046 30 K CA 1.064 57.408 56.287 0.095 0.000 0.952 30 K CB -0.209 32.332 32.500 0.069 0.000 0.753 30 K HN 0.487 nan 8.250 nan 0.000 0.466 31 G N 0.436 109.340 108.800 0.175 0.000 3.228 31 G HA2 -0.035 3.907 3.960 -0.029 0.000 0.245 31 G HA3 -0.035 3.907 3.960 -0.029 0.000 0.245 31 G C 1.217 176.156 174.900 0.066 0.000 1.051 31 G CA -0.368 44.853 45.100 0.201 0.000 0.809 31 G HN 0.270 nan 8.290 nan 0.000 0.531 32 R N 1.200 121.687 120.500 -0.021 0.000 2.120 32 R HA -0.037 4.285 4.340 -0.029 0.000 0.234 32 R C 0.986 177.153 176.300 -0.222 0.000 1.123 32 R CA 1.696 57.590 56.100 -0.344 0.000 0.975 32 R CB -0.370 29.884 30.300 -0.076 0.000 0.866 32 R HN 0.285 nan 8.270 nan 0.000 0.446 33 D N 0.178 120.550 120.400 -0.046 0.000 2.368 33 D HA -0.036 4.587 4.640 -0.029 0.000 0.218 33 D C -0.107 176.216 176.300 0.038 0.000 1.112 33 D CA -0.653 53.337 54.000 -0.018 0.000 0.834 33 D CB -0.370 40.433 40.800 0.006 0.000 0.953 33 D HN 0.188 nan 8.370 nan 0.000 0.505 34 F N 1.977 121.896 119.950 -0.052 0.000 2.504 34 F HA 0.354 4.862 4.527 -0.031 0.000 0.369 34 F C -0.060 175.734 175.800 -0.009 0.000 1.082 34 F CA -0.504 57.497 58.000 0.000 0.000 1.216 34 F CB 0.780 39.812 39.000 0.054 0.000 1.108 34 F HN -0.405 nan 8.300 nan 0.000 0.554 35 K N 7.231 127.125 120.400 -0.842 0.000 2.347 35 K HA 0.323 4.625 4.320 -0.029 0.000 0.262 35 K C -1.224 174.800 176.600 -0.960 0.000 1.052 35 K CA -0.671 55.201 56.287 -0.691 0.000 0.946 35 K CB 0.893 33.196 32.500 -0.329 0.000 1.220 35 K HN 0.677 nan 8.250 nan 0.000 0.450 36 L N 3.492 124.237 121.223 -0.795 0.000 2.380 36 L HA 0.301 4.624 4.340 -0.029 0.000 0.273 36 L C -0.755 176.004 176.870 -0.186 0.000 1.138 36 L CA -0.120 54.446 54.840 -0.457 0.000 0.832 36 L CB 0.873 42.854 42.059 -0.131 0.000 1.124 36 L HN 0.331 nan 8.230 nan 0.000 0.454 37 V N 4.553 124.417 119.914 -0.084 0.000 2.394 37 V HA 0.448 4.550 4.120 -0.029 0.000 0.282 37 V C 0.127 176.307 176.094 0.143 0.000 1.031 37 V CA -0.433 61.880 62.300 0.022 0.000 0.881 37 V CB 1.387 33.191 31.823 -0.031 0.000 0.982 37 V HN 0.911 nan 8.190 nan 0.000 0.451 38 T N 4.800 119.442 114.554 0.147 0.000 2.797 38 T HA 0.455 4.787 4.350 -0.029 0.000 0.279 38 T C -0.458 174.330 174.700 0.147 0.000 0.991 38 T CA -0.455 61.722 62.100 0.129 0.000 0.979 38 T CB 1.495 70.400 68.868 0.062 0.000 0.943 38 T HN 0.773 nan 8.240 nan 0.000 0.444 39 E N 3.253 123.511 120.200 0.097 0.000 2.185 39 E HA 0.516 4.848 4.350 -0.029 0.000 0.261 39 E C -1.231 175.343 176.600 -0.044 0.000 0.879 39 E CA -0.583 55.871 56.400 0.091 0.000 0.756 39 E CB 0.767 30.600 29.700 0.223 0.000 1.152 39 E HN 0.544 nan 8.360 nan 0.000 0.416 40 I N 4.089 124.633 120.570 -0.042 0.000 2.465 40 I HA 0.324 4.477 4.170 -0.029 0.000 0.291 40 I C -0.811 175.320 176.117 0.024 0.000 1.014 40 I CA -1.081 60.159 61.300 -0.100 0.000 1.093 40 I CB 2.049 39.894 38.000 -0.258 0.000 1.267 40 I HN 0.251 nan 8.210 nan 0.000 0.431 41 V N 5.994 125.922 119.914 0.024 0.000 2.350 41 V HA 0.324 4.427 4.120 -0.029 0.000 0.285 41 V C -0.234 175.801 176.094 -0.099 0.000 1.014 41 V CA -0.535 61.757 62.300 -0.014 0.000 0.831 41 V CB 1.338 33.149 31.823 -0.020 0.000 1.000 41 V HN 0.759 nan 8.190 nan 0.000 0.433 42 Q N 4.644 124.343 119.800 -0.169 0.000 2.325 42 Q HA 0.435 4.758 4.340 -0.029 0.000 0.262 42 Q C -0.731 175.056 176.000 -0.355 0.000 0.968 42 Q CA -0.350 55.152 55.803 -0.501 0.000 0.877 42 Q CB 1.216 29.650 28.738 -0.507 0.000 1.253 42 Q HN 0.804 nan 8.270 nan 0.000 0.448 43 N N 3.406 121.864 118.700 -0.403 0.000 2.746 43 N HA 0.318 5.040 4.740 -0.029 0.000 0.250 43 N C 0.137 175.513 175.510 -0.223 0.000 1.146 43 N CA 0.463 53.373 53.050 -0.233 0.000 0.828 43 N CB 0.734 39.129 38.487 -0.154 0.000 1.158 43 N HN 0.998 nan 8.380 nan 0.000 0.519 44 G N 2.483 111.168 108.800 -0.191 0.000 3.274 44 G HA2 -0.358 3.584 3.960 -0.029 0.000 0.313 44 G HA3 -0.358 3.584 3.960 -0.029 0.000 0.313 44 G C 0.468 175.306 174.900 -0.103 0.000 1.295 44 G CA 0.635 45.672 45.100 -0.106 0.000 1.004 44 G HN 0.535 nan 8.290 nan 0.000 0.614 45 D N 1.297 121.661 120.400 -0.061 0.000 2.417 45 D HA 0.274 4.896 4.640 -0.029 0.000 0.207 45 D C 0.408 176.726 176.300 0.029 0.000 1.075 45 D CA 0.546 54.577 54.000 0.052 0.000 0.851 45 D CB 0.230 41.077 40.800 0.079 0.000 0.976 45 D HN 0.420 nan 8.370 nan 0.000 0.505 46 D N -0.439 119.874 120.400 -0.144 0.000 2.264 46 D HA 0.201 4.824 4.640 -0.029 0.000 0.250 46 D C -1.013 175.029 176.300 -0.430 0.000 1.113 46 D CA -0.100 53.793 54.000 -0.179 0.000 0.871 46 D CB 0.453 41.173 40.800 -0.134 0.000 1.167 46 D HN -0.250 nan 8.370 nan 0.000 0.447 47 F N 1.614 121.271 119.950 -0.489 0.000 2.520 47 F HA 0.406 4.919 4.527 -0.023 0.000 0.322 47 F C 0.207 175.780 175.800 -0.379 0.000 1.103 47 F CA -0.734 56.958 58.000 -0.515 0.000 0.926 47 F CB 2.458 40.885 39.000 -0.955 0.000 1.154 47 F HN 0.091 nan 8.300 nan 0.000 0.453 48 T N 2.747 117.324 114.554 0.037 0.000 2.792 48 T HA 0.215 4.547 4.350 -0.029 0.000 0.280 48 T C -1.469 173.380 174.700 0.248 0.000 0.990 48 T CA -0.549 61.616 62.100 0.110 0.000 0.960 48 T CB 1.059 69.955 68.868 0.047 0.000 0.939 48 T HN 0.511 nan 8.240 nan 0.000 0.439 49 W N 3.654 125.018 121.300 0.107 0.000 2.543 49 W HA 0.395 5.033 4.660 -0.037 0.000 0.318 49 W C -1.192 175.391 176.519 0.106 0.000 1.002 49 W CA -0.508 56.932 57.345 0.159 0.000 1.302 49 W CB 1.611 31.224 29.460 0.254 0.000 1.299 49 W HN 0.504 nan 8.180 nan 0.000 0.424 50 T N 5.059 119.692 114.554 0.132 0.000 2.807 50 T HA 0.423 4.756 4.350 -0.029 0.000 0.279 50 T C -0.517 174.172 174.700 -0.017 0.000 0.993 50 T CA -0.369 61.745 62.100 0.025 0.000 0.970 50 T CB 2.099 70.934 68.868 -0.055 0.000 0.950 50 T HN 0.252 nan 8.240 nan 0.000 0.441 51 Q N 1.915 121.666 119.800 -0.080 0.000 2.321 51 Q HA 0.415 4.738 4.340 -0.029 0.000 0.270 51 Q C -1.482 174.346 176.000 -0.286 0.000 1.032 51 Q CA -0.711 55.045 55.803 -0.078 0.000 0.784 51 Q CB 2.188 30.980 28.738 0.090 0.000 1.264 51 Q HN 0.646 nan 8.270 nan 0.000 0.448 52 Y N 1.749 121.956 120.300 -0.154 0.000 2.353 52 Y HA 0.352 4.884 4.550 -0.031 0.000 0.340 52 Y C -0.638 175.213 175.900 -0.083 0.000 0.972 52 Y CA -0.355 57.712 58.100 -0.054 0.000 1.157 52 Y CB 0.672 39.128 38.460 -0.006 0.000 1.157 52 Y HN 0.542 nan 8.280 nan 0.000 0.495 53 Y N 3.641 124.142 120.300 0.336 0.000 2.602 53 Y HA 0.482 5.014 4.550 -0.031 0.000 0.330 53 Y C -1.956 174.131 175.900 0.312 0.000 1.114 53 Y CA -2.730 55.592 58.100 0.370 0.000 1.182 53 Y CB 0.760 39.401 38.460 0.302 0.000 1.305 53 Y HN 0.421 nan 8.280 nan 0.000 0.502 54 P HA -0.070 nan 4.420 nan 0.000 0.269 54 P C -0.636 176.798 177.300 0.223 0.000 1.217 54 P CA 0.294 63.552 63.100 0.264 0.000 0.783 54 P CB 0.425 32.211 31.700 0.143 0.000 0.898 55 N N 0.554 119.356 118.700 0.170 0.000 2.747 55 N HA -0.197 4.526 4.740 -0.029 0.000 0.249 55 N C -0.219 175.390 175.510 0.165 0.000 1.107 55 N CA 0.645 53.776 53.050 0.135 0.000 0.707 55 N CB -1.729 36.812 38.487 0.090 0.000 1.054 55 N HN 0.557 nan 8.380 nan 0.000 0.555 56 N N -1.134 117.683 118.700 0.195 0.000 2.741 56 N HA -0.227 4.496 4.740 -0.029 0.000 0.251 56 N C -0.221 175.428 175.510 0.232 0.000 1.112 56 N CA 1.306 54.476 53.050 0.199 0.000 0.750 56 N CB -1.410 37.163 38.487 0.143 0.000 1.119 56 N HN 0.739 nan 8.380 nan 0.000 0.561 57 H N -0.101 119.071 119.070 0.169 0.000 2.620 57 H HA 0.572 5.110 4.556 -0.030 0.000 0.313 57 H C -0.507 174.949 175.328 0.213 0.000 1.075 57 H CA -0.125 56.016 56.048 0.155 0.000 1.397 57 H CB 0.758 30.595 29.762 0.124 0.000 1.446 57 H HN -0.072 nan 8.280 nan 0.000 0.493 58 V N 6.074 125.794 119.914 -0.322 0.000 2.656 58 V HA 0.317 4.419 4.120 -0.029 0.000 0.307 58 V C -0.707 175.190 176.094 -0.327 0.000 1.051 58 V CA -0.944 61.193 62.300 -0.272 0.000 0.893 58 V CB 2.022 33.695 31.823 -0.250 0.000 0.999 58 V HN 0.604 nan 8.190 nan 0.000 0.426 59 V N 3.038 122.874 119.914 -0.129 0.000 2.378 59 V HA 0.483 4.586 4.120 -0.029 0.000 0.288 59 V C 0.075 176.175 176.094 0.011 0.000 1.016 59 V CA -0.216 62.069 62.300 -0.025 0.000 0.840 59 V CB 1.904 33.816 31.823 0.148 0.000 0.994 59 V HN 0.966 nan 8.190 nan 0.000 0.431 60 T N 4.863 119.422 114.554 0.008 0.000 2.770 60 T HA 0.429 4.762 4.350 -0.029 0.000 0.283 60 T C -0.225 174.538 174.700 0.105 0.000 0.988 60 T CA -0.406 61.730 62.100 0.060 0.000 0.957 60 T CB 0.699 69.581 68.868 0.022 0.000 0.930 60 T HN 0.673 nan 8.240 nan 0.000 0.443 61 N N 2.207 121.025 118.700 0.197 0.000 2.405 61 N HA 0.458 5.181 4.740 -0.029 0.000 0.299 61 N C -0.624 175.047 175.510 0.269 0.000 1.075 61 N CA -0.747 52.430 53.050 0.213 0.000 0.884 61 N CB 1.252 39.867 38.487 0.214 0.000 1.194 61 N HN 0.314 nan 8.380 nan 0.000 0.491 62 K N 2.327 122.861 120.400 0.222 0.000 2.507 62 K HA 0.441 4.744 4.320 -0.029 0.000 0.252 62 K C -1.622 175.112 176.600 0.224 0.000 0.943 62 K CA -0.588 55.789 56.287 0.151 0.000 0.808 62 K CB 1.328 33.872 32.500 0.073 0.000 1.142 62 K HN 0.555 nan 8.250 nan 0.000 0.426 63 F N 0.567 120.571 119.950 0.091 0.000 2.668 63 F HA 0.606 5.116 4.527 -0.029 0.000 0.309 63 F C -1.436 174.438 175.800 0.123 0.000 1.117 63 F CA -1.354 56.683 58.000 0.061 0.000 0.951 63 F CB 0.678 39.674 39.000 -0.006 0.000 1.323 63 F HN 0.138 nan 8.300 nan 0.000 0.451 64 I N 2.459 123.181 120.570 0.254 0.000 2.404 64 I HA 0.429 4.581 4.170 -0.029 0.000 0.293 64 I C -0.388 175.899 176.117 0.284 0.000 0.992 64 I CA -1.029 60.386 61.300 0.193 0.000 1.149 64 I CB 1.868 39.931 38.000 0.105 0.000 1.315 64 I HN 0.569 nan 8.210 nan 0.000 0.446 65 V N 6.653 126.742 119.914 0.292 0.000 2.539 65 V HA 0.212 4.314 4.120 -0.029 0.000 0.300 65 V C 1.356 177.531 176.094 0.135 0.000 1.019 65 V CA 1.486 63.922 62.300 0.225 0.000 1.160 65 V CB -0.175 31.776 31.823 0.213 0.000 0.901 65 V HN 1.133 nan 8.190 nan 0.000 0.481 66 G N 3.883 112.741 108.800 0.096 0.000 2.176 66 G HA2 -0.193 3.750 3.960 -0.029 0.000 0.253 66 G HA3 -0.193 3.750 3.960 -0.029 0.000 0.253 66 G C 0.087 175.023 174.900 0.060 0.000 0.979 66 G CA -0.023 45.115 45.100 0.064 0.000 0.641 66 G HN 0.548 nan 8.290 nan 0.000 0.530 67 K N 0.709 121.154 120.400 0.075 0.000 2.259 67 K HA 0.456 4.759 4.320 -0.029 0.000 0.252 67 K C 0.090 176.726 176.600 0.059 0.000 0.936 67 K CA -0.932 55.393 56.287 0.063 0.000 0.810 67 K CB 1.881 34.422 32.500 0.067 0.000 1.143 67 K HN 0.438 nan 8.250 nan 0.000 0.427 68 E N 1.461 121.686 120.200 0.042 0.000 2.480 68 E HA 0.039 4.372 4.350 -0.029 0.000 0.258 68 E C -0.830 175.790 176.600 0.034 0.000 0.984 68 E CA 0.543 56.962 56.400 0.032 0.000 0.930 68 E CB 0.432 30.146 29.700 0.023 0.000 0.936 68 E HN 0.389 nan 8.360 nan 0.000 0.466 69 S N 3.590 119.304 115.700 0.023 0.000 2.599 69 S HA 0.262 4.714 4.470 -0.029 0.000 0.294 69 S C -1.288 173.287 174.600 -0.041 0.000 1.094 69 S CA -1.017 57.198 58.200 0.025 0.000 0.931 69 S CB 1.458 64.717 63.200 0.098 0.000 1.093 69 S HN 0.505 nan 8.310 nan 0.000 0.488 70 D N 2.470 122.845 120.400 -0.043 0.000 2.316 70 D HA 0.269 4.891 4.640 -0.029 0.000 0.245 70 D C -0.361 175.829 176.300 -0.184 0.000 1.171 70 D CA -0.044 53.892 54.000 -0.107 0.000 0.856 70 D CB 0.620 41.386 40.800 -0.058 0.000 1.090 70 D HN 0.226 nan 8.370 nan 0.000 0.476 71 M N 1.645 120.996 119.600 -0.414 0.000 2.277 71 M HA 0.326 4.789 4.480 -0.029 0.000 0.350 71 M C 0.328 176.356 176.300 -0.453 0.000 1.180 71 M CA -0.270 54.680 55.300 -0.584 0.000 1.103 71 M CB 1.231 33.049 32.600 -1.303 0.000 1.577 71 M HN 0.192 nan 8.290 nan 0.000 0.459 72 E N 0.239 120.291 120.200 -0.246 0.000 2.317 72 E HA 0.597 4.930 4.350 -0.029 0.000 0.270 72 E C -1.050 175.537 176.600 -0.022 0.000 0.885 72 E CA -0.579 55.759 56.400 -0.103 0.000 0.760 72 E CB 2.710 32.384 29.700 -0.043 0.000 1.227 72 E HN 0.507 nan 8.360 nan 0.000 0.434 73 T N 0.376 114.946 114.554 0.027 0.000 2.924 73 T HA 0.186 4.519 4.350 -0.029 0.000 0.291 73 T C 1.240 175.967 174.700 0.045 0.000 1.045 73 T CA -0.635 61.504 62.100 0.065 0.000 1.015 73 T CB 1.564 70.492 68.868 0.099 0.000 1.103 73 T HN 0.334 nan 8.240 nan 0.000 0.496 74 V N 0.974 120.889 119.914 0.002 0.000 2.490 74 V HA 0.063 4.165 4.120 -0.029 0.000 0.250 74 V C 2.401 178.489 176.094 -0.010 0.000 1.061 74 V CA 1.924 64.187 62.300 -0.063 0.000 1.064 74 V CB -1.305 30.290 31.823 -0.380 0.000 0.670 74 V HN 0.962 nan 8.190 nan 0.000 0.461 75 G N -0.159 108.623 108.800 -0.030 0.000 2.776 75 G HA2 0.316 4.259 3.960 -0.029 0.000 0.209 75 G HA3 0.316 4.259 3.960 -0.029 0.000 0.209 75 G C 1.291 176.185 174.900 -0.010 0.000 1.145 75 G CA 0.515 45.592 45.100 -0.039 0.000 0.791 75 G HN 1.408 nan 8.290 nan 0.000 0.530 76 G N -0.432 108.387 108.800 0.031 0.000 2.136 76 G HA2 -0.249 3.694 3.960 -0.029 0.000 0.242 76 G HA3 -0.249 3.694 3.960 -0.029 0.000 0.242 76 G C 0.443 175.362 174.900 0.032 0.000 0.989 76 G CA 0.264 45.390 45.100 0.043 0.000 0.682 76 G HN 0.477 nan 8.290 nan 0.000 0.522 77 K N -0.014 120.409 120.400 0.039 0.000 2.090 77 K HA 0.672 4.975 4.320 -0.029 0.000 0.249 77 K C 0.323 176.962 176.600 0.065 0.000 0.995 77 K CA -0.279 56.040 56.287 0.054 0.000 0.914 77 K CB 1.346 33.886 32.500 0.066 0.000 1.057 77 K HN 0.302 nan 8.250 nan 0.000 0.462 78 K N 0.887 121.332 120.400 0.076 0.000 2.422 78 K HA 0.545 4.847 4.320 -0.029 0.000 0.251 78 K C -0.821 175.862 176.600 0.138 0.000 0.933 78 K CA -0.696 55.610 56.287 0.031 0.000 0.798 78 K CB 1.558 34.056 32.500 -0.004 0.000 1.238 78 K HN 0.565 nan 8.250 nan 0.000 0.428 79 F N -1.468 118.446 119.950 -0.059 0.000 2.831 79 F HA 0.556 5.064 4.527 -0.033 0.000 0.318 79 F C -1.667 174.087 175.800 -0.076 0.000 1.174 79 F CA -1.319 56.629 58.000 -0.088 0.000 0.918 79 F CB 1.144 40.057 39.000 -0.144 0.000 1.364 79 F HN 0.121 nan 8.300 nan 0.000 0.475 80 K N 0.609 121.083 120.400 0.123 0.000 2.207 80 K HA 0.778 5.081 4.320 -0.029 0.000 0.255 80 K C -0.568 176.111 176.600 0.132 0.000 0.941 80 K CA -0.860 55.435 56.287 0.013 0.000 0.825 80 K CB 2.019 34.529 32.500 0.018 0.000 1.119 80 K HN 1.043 nan 8.250 nan 0.000 0.430 81 G N 1.598 110.417 108.800 0.031 0.000 2.682 81 G HA2 0.664 4.606 3.960 -0.029 0.000 0.290 81 G HA3 0.664 4.606 3.960 -0.029 0.000 0.290 81 G C -1.428 173.491 174.900 0.031 0.000 1.425 81 G CA -0.714 44.447 45.100 0.102 0.000 0.807 81 G HN 0.459 nan 8.290 nan 0.000 0.482 82 I N 0.554 121.152 120.570 0.047 0.000 2.478 82 I HA 0.380 4.533 4.170 -0.029 0.000 0.287 82 I C -0.621 175.481 176.117 -0.025 0.000 1.042 82 I CA -0.997 60.312 61.300 0.015 0.000 1.067 82 I CB 2.287 40.307 38.000 0.033 0.000 1.233 82 I HN 0.124 nan 8.210 nan 0.000 0.431 83 V N 4.753 124.618 119.914 -0.081 0.000 2.398 83 V HA 0.423 4.526 4.120 -0.029 0.000 0.286 83 V C 0.378 176.434 176.094 -0.063 0.000 1.026 83 V CA -0.493 61.711 62.300 -0.159 0.000 0.868 83 V CB 1.594 33.170 31.823 -0.411 0.000 0.982 83 V HN 0.876 nan 8.190 nan 0.000 0.443 84 S N 5.547 121.207 115.700 -0.066 0.000 2.687 84 S HA 0.742 5.194 4.470 -0.029 0.000 0.283 84 S C -0.488 174.093 174.600 -0.033 0.000 1.170 84 S CA -0.770 57.415 58.200 -0.025 0.000 1.008 84 S CB 1.671 64.861 63.200 -0.018 0.000 1.026 84 S HN 0.528 nan 8.310 nan 0.000 0.541 85 M N 2.159 121.766 119.600 0.012 0.000 2.093 85 M HA 0.441 4.903 4.480 -0.029 0.000 0.297 85 M C -1.399 174.928 176.300 0.044 0.000 0.938 85 M CA -0.025 55.294 55.300 0.032 0.000 0.920 85 M CB 1.056 33.708 32.600 0.085 0.000 1.517 85 M HN 0.936 nan 8.290 nan 0.000 0.427 86 E N 1.934 122.156 120.200 0.037 0.000 2.302 86 E HA 0.483 4.816 4.350 -0.029 0.000 0.263 86 E C 0.393 177.019 176.600 0.044 0.000 0.897 86 E CA -0.425 55.996 56.400 0.034 0.000 0.809 86 E CB 1.533 31.241 29.700 0.012 0.000 1.270 86 E HN 0.963 nan 8.360 nan 0.000 0.410 87 G N 2.179 111.011 108.800 0.053 0.000 2.273 87 G HA2 -0.251 3.692 3.960 -0.029 0.000 0.280 87 G HA3 -0.251 3.692 3.960 -0.029 0.000 0.280 87 G C 0.909 175.856 174.900 0.080 0.000 1.047 87 G CA 0.554 45.687 45.100 0.055 0.000 0.869 87 G HN 1.205 nan 8.290 nan 0.000 0.502 88 G N -1.537 107.336 108.800 0.120 0.000 2.184 88 G HA2 -0.291 3.651 3.960 -0.029 0.000 0.264 88 G HA3 -0.291 3.651 3.960 -0.029 0.000 0.264 88 G C 0.348 175.406 174.900 0.264 0.000 0.975 88 G CA 1.213 46.430 45.100 0.195 0.000 0.642 88 G HN 1.084 nan 8.290 nan 0.000 0.536 89 K N 0.036 120.529 120.400 0.156 0.000 2.213 89 K HA 0.599 4.901 4.320 -0.029 0.000 0.270 89 K C -0.243 176.375 176.600 0.029 0.000 1.002 89 K CA -0.879 55.480 56.287 0.120 0.000 0.868 89 K CB 1.289 33.817 32.500 0.046 0.000 1.093 89 K HN 0.034 nan 8.250 nan 0.000 0.454 90 L N 2.872 124.068 121.223 -0.044 0.000 2.281 90 L HA 0.241 4.563 4.340 -0.029 0.000 0.285 90 L C -0.077 176.662 176.870 -0.219 0.000 1.074 90 L CA 0.501 55.208 54.840 -0.222 0.000 0.817 90 L CB 1.187 42.961 42.059 -0.475 0.000 1.168 90 L HN 0.581 nan 8.230 nan 0.000 0.434 91 T N 4.830 119.265 114.554 -0.198 0.000 2.841 91 T HA 0.582 4.914 4.350 -0.029 0.000 0.285 91 T C -0.562 174.026 174.700 -0.187 0.000 0.991 91 T CA -0.332 61.660 62.100 -0.181 0.000 0.966 91 T CB 1.516 70.312 68.868 -0.120 0.000 0.962 91 T HN 0.368 nan 8.240 nan 0.000 0.438 92 I N 2.169 122.623 120.570 -0.195 0.000 2.441 92 I HA 0.718 4.871 4.170 -0.029 0.000 0.295 92 I C -0.626 175.410 176.117 -0.134 0.000 0.994 92 I CA -0.244 60.993 61.300 -0.104 0.000 1.144 92 I CB 1.444 39.428 38.000 -0.027 0.000 1.314 92 I HN 0.585 nan 8.210 nan 0.000 0.445 93 S N 6.865 122.541 115.700 -0.041 0.000 2.614 93 S HA 0.766 5.219 4.470 -0.029 0.000 0.275 93 S C -1.099 173.534 174.600 0.056 0.000 1.161 93 S CA -0.454 57.673 58.200 -0.121 0.000 0.969 93 S CB 0.788 63.936 63.200 -0.086 0.000 1.059 93 S HN 0.530 nan 8.310 nan 0.000 0.482 94 F N 1.582 121.549 119.950 0.028 0.000 2.831 94 F HA 0.770 5.287 4.527 -0.017 0.000 0.318 94 F C -3.093 172.716 175.800 0.015 0.000 1.174 94 F CA -2.431 55.579 58.000 0.016 0.000 0.918 94 F CB -0.474 38.528 39.000 0.004 0.000 1.364 94 F HN 0.274 nan 8.300 nan 0.000 0.475 95 P HA 0.150 nan 4.420 nan 0.000 0.260 95 P C -0.776 176.616 177.300 0.152 0.000 1.172 95 P CA 0.853 64.051 63.100 0.163 0.000 0.760 95 P CB 0.328 32.108 31.700 0.133 0.000 0.773 96 K N -0.634 119.793 120.400 0.045 0.000 3.512 96 K HA -0.232 4.071 4.320 -0.029 0.000 0.309 96 K C -0.272 176.351 176.600 0.039 0.000 1.350 96 K CA 0.889 57.194 56.287 0.030 0.000 0.960 96 K CB -1.963 30.563 32.500 0.044 0.000 1.290 96 K HN 0.574 nan 8.250 nan 0.000 0.454 97 Y N 0.346 120.479 120.300 -0.278 0.000 2.474 97 Y HA 0.355 4.898 4.550 -0.011 0.000 0.326 97 Y C -1.767 173.825 175.900 -0.514 0.000 1.160 97 Y CA -0.794 57.061 58.100 -0.408 0.000 1.056 97 Y CB 1.838 39.964 38.460 -0.556 0.000 1.330 97 Y HN 0.078 nan 8.280 nan 0.000 0.447 98 Q N 4.892 124.131 119.800 -0.935 0.000 2.289 98 Q HA 0.463 4.786 4.340 -0.029 0.000 0.270 98 Q C -2.163 173.311 176.000 -0.877 0.000 1.038 98 Q CA -0.599 54.758 55.803 -0.744 0.000 0.812 98 Q CB 2.352 30.862 28.738 -0.380 0.000 1.300 98 Q HN 0.706 nan 8.270 nan 0.000 0.427 99 Q N 2.135 121.535 119.800 -0.667 0.000 2.337 99 Q HA 0.621 4.944 4.340 -0.029 0.000 0.270 99 Q C -1.309 174.522 176.000 -0.283 0.000 1.043 99 Q CA -0.564 54.973 55.803 -0.443 0.000 0.794 99 Q CB 2.245 30.787 28.738 -0.327 0.000 1.281 99 Q HN 0.794 nan 8.270 nan 0.000 0.446 100 T N 2.284 116.710 114.554 -0.212 0.000 2.856 100 T HA 0.595 4.928 4.350 -0.029 0.000 0.283 100 T C -0.836 173.802 174.700 -0.102 0.000 1.008 100 T CA -0.498 61.512 62.100 -0.149 0.000 0.997 100 T CB 1.484 70.286 68.868 -0.109 0.000 0.992 100 T HN 0.678 nan 8.240 nan 0.000 0.454 101 T N 0.663 115.180 114.554 -0.062 0.000 2.921 101 T HA 0.754 5.087 4.350 -0.029 0.000 0.297 101 T C -1.055 173.785 174.700 0.233 0.000 1.013 101 T CA -0.901 61.237 62.100 0.064 0.000 0.990 101 T CB 1.821 70.747 68.868 0.098 0.000 1.023 101 T HN 0.752 nan 8.240 nan 0.000 0.447 102 E N 2.415 122.730 120.200 0.192 0.000 2.446 102 E HA 0.627 4.959 4.350 -0.029 0.000 0.276 102 E C -1.533 174.985 176.600 -0.135 0.000 0.969 102 E CA -1.302 55.172 56.400 0.123 0.000 0.800 102 E CB 1.580 31.308 29.700 0.048 0.000 1.341 102 E HN 0.487 nan 8.360 nan 0.000 0.460 103 I N 1.468 121.851 120.570 -0.313 0.000 2.312 103 I HA 0.252 4.405 4.170 -0.029 0.000 0.290 103 I C -0.723 175.316 176.117 -0.131 0.000 1.008 103 I CA -0.022 61.103 61.300 -0.291 0.000 1.226 103 I CB 1.672 39.453 38.000 -0.366 0.000 1.371 103 I HN 0.398 nan 8.210 nan 0.000 0.468 104 S N 4.147 119.797 115.700 -0.083 0.000 2.561 104 S HA 0.603 5.056 4.470 -0.029 0.000 0.303 104 S C 0.540 175.130 174.600 -0.016 0.000 1.110 104 S CA -0.474 57.702 58.200 -0.039 0.000 1.034 104 S CB 1.694 64.877 63.200 -0.029 0.000 1.010 104 S HN 1.053 nan 8.310 nan 0.000 0.482 105 G N 1.679 110.476 108.800 -0.005 0.000 2.323 105 G HA2 -0.017 3.926 3.960 -0.029 0.000 0.292 105 G HA3 -0.017 3.926 3.960 -0.029 0.000 0.292 105 G C 1.090 176.007 174.900 0.029 0.000 1.040 105 G CA 0.499 45.605 45.100 0.009 0.000 0.942 105 G HN 2.002 nan 8.290 nan 0.000 0.506 106 G N -1.663 107.159 108.800 0.037 0.000 2.189 106 G HA2 -0.300 3.643 3.960 -0.029 0.000 0.267 106 G HA3 -0.300 3.643 3.960 -0.029 0.000 0.267 106 G C 0.356 175.374 174.900 0.196 0.000 0.975 106 G CA 1.385 46.539 45.100 0.091 0.000 0.644 106 G HN 1.060 nan 8.290 nan 0.000 0.537 107 K N -0.702 119.768 120.400 0.117 0.000 2.203 107 K HA 0.661 4.963 4.320 -0.029 0.000 0.251 107 K C -0.406 176.116 176.600 -0.129 0.000 0.944 107 K CA -1.174 55.192 56.287 0.131 0.000 0.829 107 K CB 2.129 34.676 32.500 0.078 0.000 1.125 107 K HN 0.061 nan 8.250 nan 0.000 0.430 108 L N 3.143 124.152 121.223 -0.357 0.000 2.385 108 L HA 0.154 4.477 4.340 -0.029 0.000 0.281 108 L C -1.153 175.599 176.870 -0.196 0.000 1.106 108 L CA 0.003 54.512 54.840 -0.552 0.000 0.856 108 L CB 0.665 42.136 42.059 -0.981 0.000 1.186 108 L HN 0.281 nan 8.230 nan 0.000 0.453 109 V N 5.269 125.107 119.914 -0.125 0.000 2.357 109 V HA 0.383 4.485 4.120 -0.029 0.000 0.284 109 V C -0.245 175.836 176.094 -0.022 0.000 1.018 109 V CA -0.686 61.582 62.300 -0.054 0.000 0.841 109 V CB 1.327 33.124 31.823 -0.044 0.000 0.991 109 V HN 0.687 nan 8.190 nan 0.000 0.437 110 E N 2.826 123.016 120.200 -0.015 0.000 2.092 110 E HA 0.451 4.783 4.350 -0.029 0.000 0.271 110 E C -0.676 175.885 176.600 -0.065 0.000 0.919 110 E CA -0.404 55.985 56.400 -0.018 0.000 0.760 110 E CB 1.541 31.254 29.700 0.021 0.000 1.106 110 E HN 0.633 nan 8.360 nan 0.000 0.408 111 T N 2.056 116.557 114.554 -0.089 0.000 2.770 111 T HA 0.322 4.655 4.350 -0.029 0.000 0.297 111 T C -0.221 174.373 174.700 -0.176 0.000 0.997 111 T CA -0.621 61.407 62.100 -0.119 0.000 0.949 111 T CB 1.007 69.820 68.868 -0.091 0.000 0.941 111 T HN 0.154 nan 8.240 nan 0.000 0.457 112 S N 2.564 118.127 115.700 -0.227 0.000 2.475 112 S HA 0.665 5.117 4.470 -0.029 0.000 0.298 112 S C -0.031 174.513 174.600 -0.094 0.000 1.119 112 S CA -0.797 57.250 58.200 -0.255 0.000 1.085 112 S CB 1.284 64.300 63.200 -0.308 0.000 1.028 112 S HN 0.667 nan 8.310 nan 0.000 0.489 113 T N 2.455 116.955 114.554 -0.090 0.000 2.847 113 T HA 0.677 5.010 4.350 -0.029 0.000 0.291 113 T C -0.539 174.194 174.700 0.054 0.000 0.998 113 T CA -0.472 61.648 62.100 0.032 0.000 0.967 113 T CB 1.358 70.180 68.868 -0.077 0.000 0.954 113 T HN 0.689 nan 8.240 nan 0.000 0.441 114 A N 2.700 125.620 122.820 0.168 0.000 2.350 114 A HA 0.857 5.159 4.320 -0.029 0.000 0.324 114 A C -0.027 177.532 177.584 -0.040 0.000 1.118 114 A CA -0.759 51.300 52.037 0.036 0.000 0.783 114 A CB 1.118 20.025 19.000 -0.155 0.000 1.236 114 A HN 0.693 nan 8.150 nan 0.000 0.457 115 S N 0.095 115.773 115.700 -0.037 0.000 2.593 115 S HA 0.894 5.347 4.470 -0.029 0.000 0.297 115 S C 0.362 174.928 174.600 -0.057 0.000 1.112 115 S CA -0.033 58.142 58.200 -0.042 0.000 1.043 115 S CB 1.800 64.983 63.200 -0.027 0.000 1.054 115 S HN 1.473 nan 8.310 nan 0.000 0.516 116 G N -0.198 108.569 108.800 -0.055 0.000 2.731 116 G HA2 0.596 4.538 3.960 -0.029 0.000 0.309 116 G HA3 0.596 4.538 3.960 -0.029 0.000 0.309 116 G C 0.261 175.136 174.900 -0.042 0.000 1.273 116 G CA -0.118 44.949 45.100 -0.056 0.000 0.798 116 G HN 0.728 nan 8.290 nan 0.000 0.509 117 A N -0.981 121.815 122.820 -0.041 0.000 2.016 117 A HA 0.107 4.409 4.320 -0.029 0.000 0.217 117 A C 2.065 179.631 177.584 -0.030 0.000 1.162 117 A CA 1.604 53.622 52.037 -0.032 0.000 0.662 117 A CB -0.275 18.707 19.000 -0.031 0.000 0.812 117 A HN 0.414 nan 8.150 nan 0.000 0.450 118 Q N -0.654 119.125 119.800 -0.036 0.000 2.230 118 Q HA 0.217 4.540 4.340 -0.029 0.000 0.202 118 Q C 1.239 177.223 176.000 -0.026 0.000 0.963 118 Q CA 1.092 56.876 55.803 -0.031 0.000 0.866 118 Q CB -0.168 28.547 28.738 -0.038 0.000 0.931 118 Q HN 0.767 nan 8.270 nan 0.000 0.452 119 G N -0.421 108.361 108.800 -0.030 0.000 2.217 119 G HA2 -0.096 3.846 3.960 -0.029 0.000 0.173 119 G HA3 -0.096 3.846 3.960 -0.029 0.000 0.173 119 G C -0.981 173.902 174.900 -0.028 0.000 1.324 119 G CA -0.311 44.774 45.100 -0.024 0.000 1.225 119 G HN 0.092 nan 8.290 nan 0.000 0.494 120 T N 0.664 115.207 114.554 -0.018 0.000 2.887 120 T HA 0.825 5.158 4.350 -0.029 0.000 0.288 120 T C -0.086 174.618 174.700 0.008 0.000 1.021 120 T CA 0.509 62.601 62.100 -0.013 0.000 1.000 120 T CB 1.644 70.507 68.868 -0.008 0.000 1.034 120 T HN 1.799 nan 8.240 nan 0.000 0.467 121 A N 1.825 124.664 122.820 0.032 0.000 2.401 121 A HA 0.833 5.135 4.320 -0.029 0.000 0.310 121 A C -1.059 176.664 177.584 0.232 0.000 1.075 121 A CA -0.672 51.429 52.037 0.108 0.000 0.746 121 A CB 1.380 20.435 19.000 0.091 0.000 1.277 121 A HN 0.656 nan 8.150 nan 0.000 0.425 122 V N 2.364 122.391 119.914 0.189 0.000 2.487 122 V HA 0.506 4.609 4.120 -0.029 0.000 0.298 122 V C -0.455 175.676 176.094 0.062 0.000 1.028 122 V CA -0.404 61.971 62.300 0.125 0.000 0.860 122 V CB 1.434 33.279 31.823 0.037 0.000 0.991 122 V HN 0.811 nan 8.190 nan 0.000 0.427 123 L N 5.288 126.426 121.223 -0.140 0.000 2.322 123 L HA 0.717 5.039 4.340 -0.029 0.000 0.281 123 L C -0.967 175.797 176.870 -0.178 0.000 1.014 123 L CA -0.501 54.194 54.840 -0.241 0.000 0.815 123 L CB 1.840 43.494 42.059 -0.675 0.000 1.247 123 L HN 0.474 nan 8.230 nan 0.000 0.421 124 V N 5.593 125.459 119.914 -0.080 0.000 2.350 124 V HA 0.468 4.571 4.120 -0.029 0.000 0.285 124 V C -0.094 175.980 176.094 -0.032 0.000 1.014 124 V CA -0.592 61.673 62.300 -0.057 0.000 0.831 124 V CB 1.409 33.213 31.823 -0.032 0.000 1.000 124 V HN 0.689 nan 8.190 nan 0.000 0.433 125 R N 3.073 123.553 120.500 -0.032 0.000 2.295 125 R HA 0.605 4.928 4.340 -0.029 0.000 0.324 125 R C -0.801 175.497 176.300 -0.004 0.000 0.968 125 R CA -0.240 55.857 56.100 -0.004 0.000 0.837 125 R CB 1.428 31.737 30.300 0.015 0.000 1.133 125 R HN 0.724 nan 8.270 nan 0.000 0.450 126 T N 2.054 116.608 114.554 0.000 0.000 2.797 126 T HA 0.368 4.700 4.350 -0.029 0.000 0.279 126 T C -0.712 174.002 174.700 0.024 0.000 0.991 126 T CA -0.475 61.627 62.100 0.003 0.000 0.979 126 T CB 1.707 70.578 68.868 0.004 0.000 0.943 126 T HN 0.404 nan 8.240 nan 0.000 0.444 127 S N 2.428 118.155 115.700 0.045 0.000 2.532 127 S HA 0.466 4.919 4.470 -0.029 0.000 0.299 127 S C -0.265 174.490 174.600 0.258 0.000 1.105 127 S CA -1.145 57.130 58.200 0.124 0.000 1.018 127 S CB 1.190 64.478 63.200 0.146 0.000 1.021 127 S HN 0.771 nan 8.310 nan 0.000 0.483 128 K N 0.996 121.527 120.400 0.217 0.000 2.118 128 K HA 0.533 4.836 4.320 -0.029 0.000 0.267 128 K C -0.542 176.154 176.600 0.159 0.000 0.991 128 K CA -0.954 55.457 56.287 0.207 0.000 0.916 128 K CB 0.675 33.217 32.500 0.070 0.000 1.041 128 K HN 0.158 nan 8.250 nan 0.000 0.455 129 K N 1.853 122.215 120.400 -0.065 0.000 2.451 129 K HA 0.037 4.339 4.320 -0.029 0.000 0.280 129 K C -0.577 175.838 176.600 -0.308 0.000 1.020 129 K CA -0.220 55.743 56.287 -0.540 0.000 1.008 129 K CB 0.647 32.742 32.500 -0.674 0.000 0.917 129 K HN 0.574 nan 8.250 nan 0.000 0.478 130 V N 0.000 119.716 119.914 -0.329 0.000 2.409 130 V HA 0.000 4.103 4.120 -0.029 0.000 0.244 130 V CA 0.000 62.171 62.300 -0.215 0.000 1.235 130 V CB 0.000 31.730 31.823 -0.154 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556