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 3mk3_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.071 123.770 118.700 -0.001 0.000 2.524 2 N HA 0.796 5.536 4.740 -0.000 0.000 0.283 2 N C -1.337 174.173 175.510 -0.001 0.000 1.142 2 N CA -0.677 52.373 53.050 -0.001 0.000 0.984 2 N CB 1.573 40.060 38.487 -0.001 0.000 1.155 2 N HN 0.638 nan 8.380 nan 0.000 0.467 3 I N 1.095 121.664 120.570 -0.001 0.000 2.730 3 I HA 0.363 4.533 4.170 -0.000 0.000 0.298 3 I C -0.677 175.440 176.117 -0.000 0.000 1.089 3 I CA -1.020 60.280 61.300 -0.000 0.000 1.041 3 I CB 2.174 40.173 38.000 -0.000 0.000 1.235 3 I HN 0.517 nan 8.210 nan 0.000 0.423 4 I N 5.314 125.884 120.570 -0.000 0.000 2.382 4 I HA 0.336 4.506 4.170 -0.000 0.000 0.285 4 I C -0.610 175.508 176.117 0.000 0.000 1.007 4 I CA -0.673 60.627 61.300 -0.000 0.000 1.142 4 I CB 1.093 39.093 38.000 -0.000 0.000 1.289 4 I HN 0.368 nan 8.210 nan 0.000 0.453 5 K N 5.644 126.045 120.400 0.000 0.000 2.274 5 K HA 0.758 5.078 4.320 -0.000 0.000 0.262 5 K C -0.500 176.100 176.600 0.001 0.000 0.961 5 K CA -0.522 55.765 56.287 0.001 0.000 0.833 5 K CB 2.784 35.285 32.500 0.001 0.000 1.102 5 K HN 0.627 nan 8.250 nan 0.000 0.436 6 A N 2.862 125.682 122.820 0.001 0.000 2.269 6 A HA 0.350 4.670 4.320 -0.000 0.000 0.319 6 A C -0.372 177.213 177.584 0.002 0.000 1.110 6 A CA -0.706 51.332 52.037 0.002 0.000 0.847 6 A CB 0.684 19.686 19.000 0.002 0.000 1.161 6 A HN 0.867 nan 8.150 nan 0.000 0.497 7 N N -0.493 118.208 118.700 0.002 0.000 2.404 7 N HA 0.362 5.102 4.740 -0.000 0.000 0.297 7 N C 0.697 176.208 175.510 0.002 0.000 1.163 7 N CA -0.065 52.986 53.050 0.001 0.000 0.864 7 N CB 1.927 40.415 38.487 0.001 0.000 1.247 7 N HN 0.477 nan 8.380 nan 0.000 0.510 8 V N -0.574 119.341 119.914 0.001 0.000 3.235 8 V HA 0.350 4.470 4.120 -0.000 0.000 0.259 8 V C 0.920 177.015 176.094 0.001 0.000 1.133 8 V CA 0.213 62.513 62.300 0.001 0.000 1.128 8 V CB -0.758 31.064 31.823 -0.000 0.000 0.757 8 V HN 0.591 nan 8.190 nan 0.000 0.469 9 A N 0.740 123.560 122.820 0.001 0.000 2.454 9 A HA 0.768 5.088 4.320 -0.000 0.000 0.260 9 A C 0.409 177.995 177.584 0.003 0.000 1.106 9 A CA 0.505 52.543 52.037 0.002 0.000 0.780 9 A CB -0.056 18.945 19.000 0.001 0.000 1.044 9 A HN 1.729 nan 8.150 nan 0.000 0.498 10 A N 4.770 127.592 122.820 0.004 0.000 2.913 10 A HA 0.581 4.901 4.320 -0.000 0.000 0.284 10 A C -2.096 175.492 177.584 0.007 0.000 1.273 10 A CA -0.507 51.533 52.037 0.005 0.000 0.899 10 A CB 0.617 19.621 19.000 0.006 0.000 1.444 10 A HN 0.512 nan 8.150 nan 0.000 0.586 11 P HA -0.044 nan 4.420 nan 0.000 0.218 11 P C 0.276 177.581 177.300 0.008 0.000 1.152 11 P CA 1.112 64.216 63.100 0.007 0.000 0.826 11 P CB 0.264 31.967 31.700 0.005 0.000 0.790 12 D N 0.016 120.421 120.400 0.007 0.000 2.338 12 D HA 0.172 4.812 4.640 -0.000 0.000 0.239 12 D C 0.825 177.131 176.300 0.010 0.000 1.095 12 D CA 0.224 54.228 54.000 0.007 0.000 0.888 12 D CB -0.162 40.640 40.800 0.003 0.000 0.899 12 D HN 0.166 nan 8.370 nan 0.000 0.525 13 A N 0.310 123.140 122.820 0.016 0.000 2.302 13 A HA 0.717 5.037 4.320 -0.000 0.000 0.285 13 A C 0.605 178.212 177.584 0.039 0.000 1.105 13 A CA -0.475 51.577 52.037 0.025 0.000 0.816 13 A CB 0.574 19.589 19.000 0.025 0.000 1.067 13 A HN 0.202 nan 8.150 nan 0.000 0.489 14 R N 0.976 121.513 120.500 0.062 0.000 2.409 14 R HA 0.625 4.965 4.340 -0.000 0.000 0.313 14 R C -1.259 175.164 176.300 0.205 0.000 0.953 14 R CA -0.420 55.748 56.100 0.115 0.000 0.849 14 R CB 0.716 31.061 30.300 0.075 0.000 1.171 14 R HN 0.937 nan 8.270 nan 0.000 0.458 15 V N 1.222 121.230 119.914 0.157 0.000 2.628 15 V HA 0.878 4.998 4.120 -0.000 0.000 0.306 15 V C 0.229 176.280 176.094 -0.072 0.000 1.045 15 V CA -0.961 61.380 62.300 0.068 0.000 0.905 15 V CB 1.921 33.748 31.823 0.007 0.000 0.997 15 V HN 1.099 nan 8.190 nan 0.000 0.436 16 A N 5.339 127.983 122.820 -0.294 0.000 2.318 16 A HA 0.876 5.196 4.320 -0.000 0.000 0.324 16 A C -0.747 176.653 177.584 -0.307 0.000 1.170 16 A CA -0.514 51.211 52.037 -0.519 0.000 0.810 16 A CB 0.621 18.972 19.000 -1.080 0.000 1.198 16 A HN 0.758 nan 8.150 nan 0.000 0.484 17 I N 2.220 122.628 120.570 -0.270 0.000 2.377 17 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 17 I C 0.157 176.107 176.117 -0.278 0.000 0.987 17 I CA -0.354 60.799 61.300 -0.244 0.000 1.185 17 I CB 2.274 40.135 38.000 -0.232 0.000 1.341 17 I HN 0.717 nan 8.210 nan 0.000 0.455 18 T N 4.921 119.325 114.554 -0.250 0.000 2.770 18 T HA 0.660 5.010 4.350 -0.000 0.000 0.283 18 T C -0.403 174.133 174.700 -0.272 0.000 0.988 18 T CA -0.578 61.378 62.100 -0.240 0.000 0.957 18 T CB 1.216 69.986 68.868 -0.164 0.000 0.930 18 T HN 0.293 nan 8.240 nan 0.000 0.443 19 I N 2.310 122.655 120.570 -0.375 0.000 2.530 19 I HA 0.590 4.760 4.170 -0.000 0.000 0.297 19 I C 0.304 176.335 176.117 -0.143 0.000 1.011 19 I CA -1.390 59.678 61.300 -0.388 0.000 1.107 19 I CB 2.003 39.497 38.000 -0.843 0.000 1.285 19 I HN 0.868 nan 8.210 nan 0.000 0.436 20 A N 5.913 128.725 122.820 -0.013 0.000 2.328 20 A HA 0.353 4.673 4.320 -0.000 0.000 0.284 20 A C 1.119 178.891 177.584 0.314 0.000 1.160 20 A CA -0.567 51.561 52.037 0.151 0.000 0.818 20 A CB 0.397 19.469 19.000 0.121 0.000 1.087 20 A HN 0.922 nan 8.150 nan 0.000 0.504 21 R N 2.408 123.165 120.500 0.428 0.000 2.161 21 R HA 0.029 4.369 4.340 -0.000 0.000 0.213 21 R C 0.095 176.615 176.300 0.367 0.000 1.055 21 R CA 0.153 56.523 56.100 0.450 0.000 0.996 21 R CB -0.167 30.299 30.300 0.277 0.000 0.901 21 R HN 0.460 nan 8.270 nan 0.000 0.456 22 F N 3.889 123.931 119.950 0.154 0.000 2.602 22 F HA 0.034 4.561 4.527 -0.000 0.000 0.385 22 F C 0.102 175.980 175.800 0.130 0.000 1.063 22 F CA 0.108 58.181 58.000 0.121 0.000 1.233 22 F CB -0.129 38.938 39.000 0.111 0.000 1.067 22 F HN 0.298 nan 8.300 nan 0.000 0.564 23 N N 2.534 121.578 118.700 0.573 0.000 2.882 23 N HA -0.275 4.465 4.740 -0.000 0.000 0.249 23 N C 1.394 177.061 175.510 0.262 0.000 1.079 23 N CA 1.199 54.402 53.050 0.255 0.000 0.800 23 N CB -1.341 37.150 38.487 0.007 0.000 1.124 23 N HN 0.849 nan 8.380 nan 0.000 0.557 24 Q N -0.772 119.207 119.800 0.298 0.000 2.234 24 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 24 Q C 1.794 177.933 176.000 0.231 0.000 0.980 24 Q CA 1.487 57.455 55.803 0.276 0.000 0.869 24 Q CB -0.517 28.372 28.738 0.252 0.000 0.912 24 Q HN 0.465 nan 8.270 nan 0.000 0.436 25 F N 0.964 120.979 119.950 0.109 0.000 2.147 25 F HA -0.213 4.314 4.527 -0.000 0.000 0.301 25 F C 1.579 177.419 175.800 0.065 0.000 1.084 25 F CA 1.654 59.700 58.000 0.076 0.000 1.268 25 F CB 0.030 39.069 39.000 0.065 0.000 1.009 25 F HN 0.110 nan 8.300 nan 0.000 0.486 26 I N -0.544 120.196 120.570 0.284 0.000 2.556 26 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 26 I C 1.896 178.053 176.117 0.068 0.000 1.105 26 I CA 0.457 61.853 61.300 0.160 0.000 1.436 26 I CB -0.471 37.633 38.000 0.173 0.000 1.139 26 I HN -0.021 nan 8.210 nan 0.000 0.438 27 N N 1.080 119.838 118.700 0.097 0.000 2.272 27 N HA -0.196 4.544 4.740 -0.000 0.000 0.185 27 N C 1.273 176.818 175.510 0.059 0.000 1.014 27 N CA 1.249 54.337 53.050 0.064 0.000 0.870 27 N CB -0.421 38.130 38.487 0.107 0.000 0.975 27 N HN 0.329 nan 8.380 nan 0.000 0.433 28 D N 0.044 120.499 120.400 0.091 0.000 2.104 28 D HA -0.098 4.542 4.640 -0.000 0.000 0.194 28 D C 1.882 178.187 176.300 0.007 0.000 0.994 28 D CA 0.895 54.945 54.000 0.084 0.000 0.830 28 D CB -0.356 40.465 40.800 0.035 0.000 0.959 28 D HN 0.099 nan 8.370 nan 0.000 0.452 29 S N -0.355 115.324 115.700 -0.036 0.000 2.383 29 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 29 S C 1.909 176.490 174.600 -0.032 0.000 1.026 29 S CA 0.254 58.429 58.200 -0.043 0.000 0.981 29 S CB -0.225 62.940 63.200 -0.058 0.000 0.818 29 S HN 0.034 nan 8.310 nan 0.000 0.472 30 L N 1.413 122.618 121.223 -0.030 0.000 2.013 30 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 30 L C 2.221 179.053 176.870 -0.063 0.000 1.073 30 L CA 1.513 56.325 54.840 -0.047 0.000 0.753 30 L CB -1.097 40.928 42.059 -0.056 0.000 0.890 30 L HN 0.369 nan 8.230 nan 0.000 0.432 31 L N -0.420 120.763 121.223 -0.066 0.000 1.948 31 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 31 L C 2.204 179.044 176.870 -0.051 0.000 1.074 31 L CA 1.915 56.705 54.840 -0.084 0.000 0.753 31 L CB -1.288 40.722 42.059 -0.082 0.000 0.888 31 L HN 0.307 nan 8.230 nan 0.000 0.432 32 D N -0.166 120.219 120.400 -0.025 0.000 2.191 32 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 32 D C 2.046 178.331 176.300 -0.025 0.000 1.007 32 D CA 1.682 55.671 54.000 -0.018 0.000 0.865 32 D CB -0.834 39.956 40.800 -0.015 0.000 0.929 32 D HN 0.570 nan 8.370 nan 0.000 0.447 33 G N 0.607 109.389 108.800 -0.030 0.000 2.459 33 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 33 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 33 G C 1.753 176.633 174.900 -0.032 0.000 1.183 33 G CA 1.846 46.929 45.100 -0.028 0.000 0.776 33 G HN 0.465 nan 8.290 nan 0.000 0.552 34 A N 0.186 122.979 122.820 -0.046 0.000 1.865 34 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 34 A C 2.657 180.215 177.584 -0.044 0.000 1.191 34 A CA 2.412 54.418 52.037 -0.052 0.000 0.623 34 A CB -0.891 18.063 19.000 -0.077 0.000 0.826 34 A HN 0.386 nan 8.150 nan 0.000 0.444 35 V N 0.736 120.623 119.914 -0.045 0.000 2.231 35 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 35 V C 2.327 178.408 176.094 -0.021 0.000 1.054 35 V CA 2.712 64.993 62.300 -0.033 0.000 1.015 35 V CB -1.272 30.535 31.823 -0.025 0.000 0.638 35 V HN 0.773 nan 8.190 nan 0.000 0.444 36 D N 0.423 120.812 120.400 -0.017 0.000 2.127 36 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 36 D C 2.072 178.364 176.300 -0.012 0.000 1.000 36 D CA 2.033 56.025 54.000 -0.012 0.000 0.839 36 D CB -0.303 40.490 40.800 -0.011 0.000 0.955 36 D HN 0.406 nan 8.370 nan 0.000 0.446 37 A N 0.384 123.194 122.820 -0.016 0.000 1.870 37 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 37 A C 2.464 180.041 177.584 -0.012 0.000 1.224 37 A CA 2.103 54.131 52.037 -0.014 0.000 0.650 37 A CB -1.363 17.626 19.000 -0.018 0.000 0.836 37 A HN 0.438 nan 8.150 nan 0.000 0.454 38 L N -0.734 120.479 121.223 -0.016 0.000 1.965 38 L HA -0.314 4.026 4.340 -0.000 0.000 0.226 38 L C 3.140 180.006 176.870 -0.006 0.000 1.083 38 L CA 2.685 57.518 54.840 -0.013 0.000 0.790 38 L CB -1.267 40.781 42.059 -0.018 0.000 0.898 38 L HN 0.784 nan 8.230 nan 0.000 0.439 39 T N -2.057 112.494 114.554 -0.006 0.000 2.612 39 T HA -0.285 4.065 4.350 -0.000 0.000 0.259 39 T C 1.930 176.629 174.700 -0.001 0.000 1.065 39 T CA 1.337 63.436 62.100 -0.002 0.000 1.167 39 T CB -0.528 68.340 68.868 -0.001 0.000 0.863 39 T HN 0.275 nan 8.240 nan 0.000 0.407 40 R N 0.385 120.883 120.500 -0.003 0.000 2.091 40 R HA -0.059 4.281 4.340 -0.000 0.000 0.238 40 R C 2.302 178.601 176.300 -0.002 0.000 1.136 40 R CA 1.641 57.740 56.100 -0.002 0.000 0.959 40 R CB -0.269 30.029 30.300 -0.003 0.000 0.856 40 R HN 0.441 nan 8.270 nan 0.000 0.437 41 I N -0.508 120.060 120.570 -0.003 0.000 2.499 41 I HA 0.046 4.216 4.170 -0.000 0.000 0.243 41 I C 2.254 178.370 176.117 -0.002 0.000 1.085 41 I CA 1.377 62.675 61.300 -0.003 0.000 1.422 41 I CB -1.271 36.727 38.000 -0.004 0.000 1.165 41 I HN 0.362 nan 8.210 nan 0.000 0.440 42 G N -0.409 108.390 108.800 -0.002 0.000 2.920 42 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.208 42 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.208 42 G C 0.814 175.715 174.900 0.001 0.000 1.159 42 G CA 0.107 45.207 45.100 -0.001 0.000 0.784 42 G HN 0.372 nan 8.290 nan 0.000 0.535 43 Q N -1.519 118.282 119.800 0.001 0.000 2.452 43 Q HA -0.167 4.173 4.340 -0.000 0.000 0.248 43 Q C 0.427 176.429 176.000 0.004 0.000 0.874 43 Q CA 0.396 56.200 55.803 0.003 0.000 1.208 43 Q CB -2.176 26.564 28.738 0.003 0.000 1.569 43 Q HN 0.277 nan 8.270 nan 0.000 0.579 44 V N 1.316 121.233 119.914 0.005 0.000 2.585 44 V HA 0.076 4.196 4.120 -0.000 0.000 0.296 44 V C 0.888 176.988 176.094 0.009 0.000 1.035 44 V CA -0.096 62.209 62.300 0.008 0.000 1.084 44 V CB 1.165 32.993 31.823 0.008 0.000 0.953 44 V HN 0.035 nan 8.190 nan 0.000 0.483 45 K N 4.707 125.114 120.400 0.012 0.000 2.379 45 K HA 0.063 4.383 4.320 -0.000 0.000 0.284 45 K C 1.002 177.611 176.600 0.016 0.000 1.044 45 K CA -0.117 56.178 56.287 0.012 0.000 0.974 45 K CB 0.672 33.179 32.500 0.012 0.000 0.962 45 K HN 0.846 nan 8.250 nan 0.000 0.474 46 D N 1.945 122.354 120.400 0.015 0.000 2.358 46 D HA -0.115 4.525 4.640 -0.000 0.000 0.241 46 D C -0.004 176.310 176.300 0.023 0.000 1.094 46 D CA 0.224 54.234 54.000 0.016 0.000 0.907 46 D CB 0.002 40.810 40.800 0.013 0.000 0.893 46 D HN 0.566 nan 8.370 nan 0.000 0.528 47 D N -1.194 119.222 120.400 0.026 0.000 2.398 47 D HA -0.001 4.639 4.640 -0.000 0.000 0.210 47 D C 1.033 177.360 176.300 0.044 0.000 1.094 47 D CA -0.355 53.664 54.000 0.032 0.000 0.839 47 D CB -0.032 40.782 40.800 0.025 0.000 0.963 47 D HN -0.123 nan 8.370 nan 0.000 0.506 48 N N 0.348 119.075 118.700 0.045 0.000 2.299 48 N HA 0.161 4.901 4.740 -0.000 0.000 0.187 48 N C -0.096 175.470 175.510 0.094 0.000 1.099 48 N CA 0.083 53.173 53.050 0.067 0.000 0.867 48 N CB 1.116 39.633 38.487 0.050 0.000 0.974 48 N HN 0.336 nan 8.380 nan 0.000 0.477 49 I N 1.467 122.072 120.570 0.059 0.000 2.325 49 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 49 I C 0.366 176.503 176.117 0.033 0.000 1.019 49 I CA -0.248 61.072 61.300 0.032 0.000 1.302 49 I CB 1.236 39.238 38.000 0.004 0.000 1.401 49 I HN -0.110 nan 8.210 nan 0.000 0.485 50 T N 4.320 118.876 114.554 0.004 0.000 2.841 50 T HA 0.660 5.010 4.350 -0.000 0.000 0.283 50 T C -0.793 173.839 174.700 -0.115 0.000 1.000 50 T CA -0.637 61.455 62.100 -0.012 0.000 0.977 50 T CB 1.776 70.690 68.868 0.077 0.000 0.979 50 T HN 0.184 nan 8.240 nan 0.000 0.446 51 V N 4.207 124.071 119.914 -0.083 0.000 2.409 51 V HA 0.551 4.671 4.120 -0.000 0.000 0.291 51 V C -0.480 175.528 176.094 -0.143 0.000 1.020 51 V CA -0.707 61.496 62.300 -0.162 0.000 0.848 51 V CB 1.762 33.495 31.823 -0.149 0.000 0.990 51 V HN 0.906 nan 8.190 nan 0.000 0.430 52 V N 4.402 124.185 119.914 -0.219 0.000 2.350 52 V HA 0.376 4.496 4.120 -0.000 0.000 0.285 52 V C -0.848 175.157 176.094 -0.149 0.000 1.014 52 V CA -0.785 61.450 62.300 -0.108 0.000 0.831 52 V CB 1.332 33.106 31.823 -0.081 0.000 1.000 52 V HN 0.897 nan 8.190 nan 0.000 0.433 53 W N 5.199 126.492 121.300 -0.011 0.000 2.437 53 W HA 0.530 5.190 4.660 -0.000 0.000 0.312 53 W C 0.294 176.819 176.519 0.010 0.000 1.242 53 W CA -0.470 56.876 57.345 0.001 0.000 1.340 53 W CB 1.048 30.514 29.460 0.009 0.000 1.327 53 W HN 0.528 nan 8.180 nan 0.000 0.476 54 V N 3.250 123.276 119.914 0.187 0.000 2.713 54 V HA 0.512 4.632 4.120 -0.000 0.000 0.307 54 V C -1.443 174.768 176.094 0.195 0.000 1.052 54 V CA -2.310 60.082 62.300 0.153 0.000 0.967 54 V CB 1.548 33.422 31.823 0.085 0.000 1.019 54 V HN 0.296 nan 8.190 nan 0.000 0.459 55 P HA 0.041 nan 4.420 nan 0.000 0.210 55 P C 0.764 178.202 177.300 0.229 0.000 1.191 55 P CA 1.620 64.822 63.100 0.170 0.000 0.917 55 P CB -0.067 31.706 31.700 0.122 0.000 0.778 56 G N -1.838 107.101 108.800 0.233 0.000 2.488 56 G HA2 0.429 4.389 3.960 -0.000 0.000 0.318 56 G HA3 0.429 4.389 3.960 -0.000 0.000 0.318 56 G C 1.000 176.030 174.900 0.216 0.000 1.188 56 G CA 0.146 45.424 45.100 0.297 0.000 0.944 56 G HN 0.226 nan 8.290 nan 0.000 0.495 57 A N -0.538 122.393 122.820 0.185 0.000 2.066 57 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 57 A C 1.866 179.524 177.584 0.124 0.000 1.157 57 A CA 1.231 53.327 52.037 0.098 0.000 0.670 57 A CB -0.564 18.457 19.000 0.034 0.000 0.804 57 A HN 0.739 nan 8.150 nan 0.000 0.453 58 Y N 1.454 121.781 120.300 0.045 0.000 2.403 58 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 58 Y C 1.878 177.799 175.900 0.035 0.000 1.143 58 Y CA 1.780 59.900 58.100 0.032 0.000 1.257 58 Y CB 0.161 38.651 38.460 0.050 0.000 0.984 58 Y HN 0.435 nan 8.280 nan 0.000 0.550 59 E N -0.210 120.021 120.200 0.052 0.000 2.385 59 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 59 E C 2.317 178.882 176.600 -0.058 0.000 1.013 59 E CA 0.366 56.752 56.400 -0.025 0.000 0.866 59 E CB -0.508 29.230 29.700 0.063 0.000 0.832 59 E HN 0.504 nan 8.360 nan 0.000 0.500 60 L N 1.088 122.286 121.223 -0.042 0.000 2.054 60 L HA -0.224 4.116 4.340 -0.000 0.000 0.220 60 L C -0.444 176.386 176.870 -0.067 0.000 1.081 60 L CA 2.027 56.835 54.840 -0.054 0.000 0.780 60 L CB -1.933 40.093 42.059 -0.055 0.000 0.893 60 L HN 0.143 nan 8.230 nan 0.000 0.438 61 P HA -0.219 nan 4.420 nan 0.000 0.210 61 P C 2.006 179.264 177.300 -0.071 0.000 1.189 61 P CA 1.265 64.317 63.100 -0.080 0.000 0.920 61 P CB -0.032 31.597 31.700 -0.119 0.000 0.782 62 L N -0.971 120.199 121.223 -0.088 0.000 2.010 62 L HA -0.336 4.004 4.340 -0.000 0.000 0.219 62 L C 2.240 179.091 176.870 -0.033 0.000 1.077 62 L CA 2.453 57.259 54.840 -0.056 0.000 0.773 62 L CB -1.128 40.900 42.059 -0.053 0.000 0.892 62 L HN -0.020 nan 8.230 nan 0.000 0.436 63 A N -0.620 122.179 122.820 -0.034 0.000 1.865 63 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 63 A C 2.313 179.875 177.584 -0.037 0.000 1.191 63 A CA 2.746 54.767 52.037 -0.027 0.000 0.623 63 A CB -1.124 17.858 19.000 -0.030 0.000 0.826 63 A HN 0.630 nan 8.150 nan 0.000 0.444 64 T N -2.006 112.518 114.554 -0.050 0.000 2.904 64 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 64 T C 1.723 176.409 174.700 -0.023 0.000 1.059 64 T CA 1.594 63.662 62.100 -0.053 0.000 1.137 64 T CB -0.323 68.511 68.868 -0.058 0.000 0.879 64 T HN 0.631 nan 8.240 nan 0.000 0.467 65 E N 1.376 121.565 120.200 -0.019 0.000 2.023 65 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 65 E C 2.526 179.134 176.600 0.012 0.000 1.003 65 E CA 1.307 57.704 56.400 -0.006 0.000 0.809 65 E CB -0.658 29.034 29.700 -0.014 0.000 0.755 65 E HN 0.633 nan 8.360 nan 0.000 0.449 66 A N 1.349 124.176 122.820 0.012 0.000 1.884 66 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 66 A C 2.303 179.925 177.584 0.064 0.000 1.197 66 A CA 1.917 53.973 52.037 0.031 0.000 0.637 66 A CB -0.982 18.035 19.000 0.029 0.000 0.827 66 A HN 0.386 nan 8.150 nan 0.000 0.450 67 L N -1.282 119.981 121.223 0.066 0.000 2.083 67 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 67 L C 3.083 180.075 176.870 0.203 0.000 1.083 67 L CA 1.179 56.109 54.840 0.150 0.000 0.752 67 L CB -0.661 41.382 42.059 -0.026 0.000 0.899 67 L HN 0.489 nan 8.230 nan 0.000 0.433 68 A N -0.264 122.617 122.820 0.101 0.000 1.897 68 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 68 A C 2.304 179.929 177.584 0.067 0.000 1.181 68 A CA 0.988 53.078 52.037 0.089 0.000 0.620 68 A CB -0.203 18.824 19.000 0.045 0.000 0.821 68 A HN 0.179 nan 8.150 nan 0.000 0.443 69 K N 0.368 120.797 120.400 0.049 0.000 2.103 69 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 69 K C 2.269 178.887 176.600 0.031 0.000 1.048 69 K CA 1.384 57.690 56.287 0.032 0.000 0.930 69 K CB -0.693 31.821 32.500 0.023 0.000 0.716 69 K HN 0.516 nan 8.250 nan 0.000 0.444 70 S N 0.017 115.747 115.700 0.051 0.000 2.402 70 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 70 S C 1.649 176.241 174.600 -0.014 0.000 1.030 70 S CA 2.111 60.328 58.200 0.029 0.000 1.003 70 S CB -0.411 62.831 63.200 0.070 0.000 0.813 70 S HN 0.557 nan 8.310 nan 0.000 0.477 71 G N -0.061 108.742 108.800 0.005 0.000 2.220 71 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.269 71 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.269 71 G C 1.032 175.873 174.900 -0.097 0.000 0.977 71 G CA 1.230 46.316 45.100 -0.024 0.000 0.634 71 G HN 1.145 nan 8.290 nan 0.000 0.539 72 K N -1.065 119.203 120.400 -0.221 0.000 2.283 72 K HA 0.373 4.693 4.320 -0.000 0.000 0.202 72 K C 0.818 177.058 176.600 -0.599 0.000 1.048 72 K CA 1.552 57.542 56.287 -0.495 0.000 0.948 72 K CB -0.305 31.738 32.500 -0.762 0.000 0.742 72 K HN 0.750 nan 8.250 nan 0.000 0.458 73 Y N -0.627 119.668 120.300 -0.008 0.000 2.509 73 Y HA 0.342 4.892 4.550 -0.000 0.000 0.341 73 Y C 0.646 176.541 175.900 -0.009 0.000 1.038 73 Y CA -1.516 56.578 58.100 -0.010 0.000 1.089 73 Y CB 2.171 40.623 38.460 -0.013 0.000 1.241 73 Y HN 0.018 nan 8.280 nan 0.000 0.468 74 D N 1.027 121.518 120.400 0.151 0.000 2.348 74 D HA 0.331 4.971 4.640 -0.000 0.000 0.211 74 D C -0.004 176.336 176.300 0.067 0.000 0.998 74 D CA 0.712 54.759 54.000 0.077 0.000 0.873 74 D CB 0.601 41.432 40.800 0.052 0.000 0.925 74 D HN 0.537 nan 8.370 nan 0.000 0.524 75 A N -0.047 122.821 122.820 0.080 0.000 2.590 75 A HA 0.453 4.773 4.320 -0.000 0.000 0.294 75 A C -1.571 176.011 177.584 -0.003 0.000 1.046 75 A CA -0.606 51.451 52.037 0.033 0.000 0.684 75 A CB 1.169 20.179 19.000 0.016 0.000 1.279 75 A HN -0.111 nan 8.150 nan 0.000 0.415 76 V N 1.290 121.185 119.914 -0.033 0.000 2.487 76 V HA 0.542 4.662 4.120 -0.000 0.000 0.298 76 V C -0.287 175.760 176.094 -0.078 0.000 1.028 76 V CA -0.663 61.583 62.300 -0.090 0.000 0.860 76 V CB 1.667 33.430 31.823 -0.100 0.000 0.991 76 V HN 0.783 nan 8.190 nan 0.000 0.427 77 V N 4.079 123.930 119.914 -0.106 0.000 2.383 77 V HA 0.656 4.776 4.120 -0.000 0.000 0.275 77 V C 0.573 176.587 176.094 -0.132 0.000 1.036 77 V CA -0.368 61.871 62.300 -0.101 0.000 0.889 77 V CB 1.447 33.209 31.823 -0.102 0.000 0.985 77 V HN 0.982 nan 8.190 nan 0.000 0.459 78 A N 6.622 129.368 122.820 -0.124 0.000 2.253 78 A HA 0.771 5.091 4.320 -0.000 0.000 0.316 78 A C -0.906 176.555 177.584 -0.206 0.000 1.327 78 A CA -0.378 51.567 52.037 -0.155 0.000 0.917 78 A CB 0.220 19.149 19.000 -0.120 0.000 1.162 78 A HN 0.609 nan 8.150 nan 0.000 0.535 79 L N 2.468 123.567 121.223 -0.207 0.000 2.313 79 L HA 0.849 5.189 4.340 -0.000 0.000 0.283 79 L C 0.588 177.349 176.870 -0.181 0.000 1.013 79 L CA 0.175 54.891 54.840 -0.206 0.000 0.816 79 L CB 1.414 43.351 42.059 -0.205 0.000 1.236 79 L HN 0.930 nan 8.230 nan 0.000 0.419 80 G N 1.122 109.818 108.800 -0.174 0.000 2.523 80 G HA2 0.541 4.501 3.960 -0.000 0.000 0.291 80 G HA3 0.541 4.501 3.960 -0.000 0.000 0.291 80 G C -1.573 173.262 174.900 -0.109 0.000 1.450 80 G CA -0.430 44.601 45.100 -0.114 0.000 0.790 80 G HN 0.341 nan 8.290 nan 0.000 0.496 81 T N -0.107 114.408 114.554 -0.065 0.000 2.861 81 T HA 0.605 4.955 4.350 -0.000 0.000 0.287 81 T C -0.853 173.807 174.700 -0.067 0.000 1.003 81 T CA -0.330 61.739 62.100 -0.053 0.000 0.977 81 T CB 1.768 70.625 68.868 -0.018 0.000 0.996 81 T HN 0.640 nan 8.240 nan 0.000 0.448 82 V N 5.159 125.062 119.914 -0.019 0.000 2.398 82 V HA 0.460 4.580 4.120 -0.000 0.000 0.282 82 V C -0.337 175.872 176.094 0.191 0.000 1.014 82 V CA -0.726 61.585 62.300 0.020 0.000 0.838 82 V CB 1.005 32.802 31.823 -0.043 0.000 1.018 82 V HN 0.785 nan 8.190 nan 0.000 0.432 83 I N 3.901 124.542 120.570 0.119 0.000 2.353 83 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 83 I C 0.747 176.940 176.117 0.126 0.000 0.992 83 I CA -0.576 60.787 61.300 0.104 0.000 1.268 83 I CB 1.290 39.293 38.000 0.005 0.000 1.387 83 I HN 0.561 nan 8.210 nan 0.000 0.478 84 R N 4.192 124.603 120.500 -0.149 0.000 2.522 84 R HA 0.279 4.619 4.340 -0.000 0.000 0.284 84 R C 0.211 176.431 176.300 -0.134 0.000 1.032 84 R CA 0.207 56.061 56.100 -0.411 0.000 1.049 84 R CB 0.545 30.289 30.300 -0.926 0.000 0.956 84 R HN 0.880 nan 8.270 nan 0.000 0.422 85 G N 1.525 110.315 108.800 -0.017 0.000 2.857 85 G HA2 0.315 4.275 3.960 -0.000 0.000 0.217 85 G HA3 0.315 4.275 3.960 -0.000 0.000 0.217 85 G C 0.605 175.503 174.900 -0.003 0.000 1.357 85 G CA -0.290 44.818 45.100 0.012 0.000 1.033 85 G HN 0.678 nan 8.290 nan 0.000 0.571 86 G N -1.169 107.641 108.800 0.017 0.000 2.484 86 G HA2 0.251 4.211 3.960 -0.000 0.000 0.218 86 G HA3 0.251 4.211 3.960 -0.000 0.000 0.218 86 G C 0.981 175.900 174.900 0.031 0.000 1.130 86 G CA 1.724 46.831 45.100 0.012 0.000 0.784 86 G HN 0.960 nan 8.290 nan 0.000 0.543 87 T N -3.820 110.774 114.554 0.066 0.000 2.938 87 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 87 T C 1.044 175.824 174.700 0.134 0.000 1.028 87 T CA 0.087 62.246 62.100 0.098 0.000 1.005 87 T CB 1.937 70.875 68.868 0.117 0.000 1.157 87 T HN 0.198 nan 8.240 nan 0.000 0.550 88 A N -0.616 122.292 122.820 0.146 0.000 2.302 88 A HA 0.105 4.425 4.320 -0.000 0.000 0.219 88 A C 1.824 179.493 177.584 0.141 0.000 1.243 88 A CA 0.242 52.345 52.037 0.111 0.000 0.856 88 A CB -1.431 17.602 19.000 0.056 0.000 0.893 88 A HN 1.047 nan 8.150 nan 0.000 0.491 89 H N -0.662 118.504 119.070 0.159 0.000 2.353 89 H HA -0.246 4.310 4.556 -0.000 0.000 0.298 89 H C 1.761 177.160 175.328 0.119 0.000 1.103 89 H CA 2.262 58.417 56.048 0.179 0.000 1.293 89 H CB -0.268 29.575 29.762 0.135 0.000 1.372 89 H HN 0.611 nan 8.280 nan 0.000 0.501 90 F N 1.903 121.868 119.950 0.024 0.000 2.111 90 F HA -0.284 4.243 4.527 0.000 0.000 0.300 90 F C 2.452 178.163 175.800 -0.148 0.000 1.088 90 F CA 2.252 60.219 58.000 -0.056 0.000 1.243 90 F CB -0.343 38.642 39.000 -0.026 0.000 0.996 90 F HN 0.169 nan 8.300 nan 0.000 0.483 91 E N -0.555 119.503 120.200 -0.237 0.000 2.058 91 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 91 E C 1.948 178.239 176.600 -0.515 0.000 0.997 91 E CA 2.108 58.225 56.400 -0.472 0.000 0.801 91 E CB -0.497 28.840 29.700 -0.605 0.000 0.746 91 E HN 0.639 nan 8.360 nan 0.000 0.450 92 Y N -1.189 118.998 120.300 -0.189 0.000 2.365 92 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 92 Y C 2.093 177.891 175.900 -0.169 0.000 1.119 92 Y CA 0.368 58.373 58.100 -0.158 0.000 1.203 92 Y CB -0.432 37.938 38.460 -0.148 0.000 1.026 92 Y HN -0.074 nan 8.280 nan 0.000 0.549 93 V N 0.047 119.849 119.914 -0.187 0.000 2.229 93 V HA -0.296 3.824 4.120 -0.000 0.000 0.243 93 V C 2.566 178.624 176.094 -0.060 0.000 1.042 93 V CA 1.953 64.187 62.300 -0.111 0.000 1.000 93 V CB -1.398 30.285 31.823 -0.233 0.000 0.637 93 V HN 0.392 nan 8.190 nan 0.000 0.446 94 A N 0.332 122.993 122.820 -0.265 0.000 1.978 94 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 94 A C 2.298 179.820 177.584 -0.103 0.000 1.170 94 A CA 2.078 53.980 52.037 -0.225 0.000 0.636 94 A CB -1.168 17.525 19.000 -0.512 0.000 0.810 94 A HN 0.572 nan 8.150 nan 0.000 0.448 95 G N -0.553 108.173 108.800 -0.123 0.000 2.454 95 G HA2 0.093 4.053 3.960 -0.000 0.000 0.214 95 G HA3 0.093 4.053 3.960 -0.000 0.000 0.214 95 G C 1.525 176.439 174.900 0.022 0.000 1.217 95 G CA 0.953 46.025 45.100 -0.048 0.000 0.799 95 G HN 0.751 nan 8.290 nan 0.000 0.538 96 G N 0.535 109.393 108.800 0.097 0.000 2.564 96 G HA2 0.160 4.120 3.960 -0.000 0.000 0.216 96 G HA3 0.160 4.120 3.960 -0.000 0.000 0.216 96 G C 1.616 176.532 174.900 0.027 0.000 1.124 96 G CA 1.495 46.663 45.100 0.112 0.000 0.764 96 G HN 0.689 nan 8.290 nan 0.000 0.550 97 A N 0.249 123.102 122.820 0.055 0.000 1.920 97 A HA 0.240 4.560 4.320 -0.000 0.000 0.209 97 A C 2.530 180.193 177.584 0.133 0.000 1.229 97 A CA 1.558 53.631 52.037 0.060 0.000 0.671 97 A CB -0.680 18.371 19.000 0.084 0.000 0.886 97 A HN 0.374 nan 8.150 nan 0.000 0.461 98 S N 0.631 116.415 115.700 0.141 0.000 2.359 98 S HA -0.238 4.232 4.470 -0.000 0.000 0.224 98 S C 1.755 176.316 174.600 -0.065 0.000 1.035 98 S CA 2.119 60.320 58.200 0.002 0.000 1.018 98 S CB -0.657 62.395 63.200 -0.246 0.000 0.876 98 S HN 0.699 nan 8.310 nan 0.000 0.448 99 N N 0.387 119.059 118.700 -0.048 0.000 2.171 99 N HA 0.079 4.819 4.740 -0.000 0.000 0.184 99 N C 2.061 177.553 175.510 -0.030 0.000 1.021 99 N CA 0.774 53.796 53.050 -0.047 0.000 0.854 99 N CB -0.622 37.846 38.487 -0.032 0.000 0.994 99 N HN 0.494 nan 8.380 nan 0.000 0.426 100 G N 1.728 110.512 108.800 -0.027 0.000 2.514 100 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 100 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 100 G C 1.435 176.322 174.900 -0.023 0.000 1.198 100 G CA 0.703 45.778 45.100 -0.042 0.000 0.780 100 G HN 0.131 nan 8.290 nan 0.000 0.565 101 L N 0.684 121.911 121.223 0.008 0.000 2.017 101 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 101 L C 3.458 180.338 176.870 0.017 0.000 1.073 101 L CA 1.134 55.993 54.840 0.032 0.000 0.745 101 L CB -0.452 41.677 42.059 0.117 0.000 0.894 101 L HN 0.330 nan 8.230 nan 0.000 0.432 102 A N -1.054 121.763 122.820 -0.005 0.000 1.933 102 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 102 A C 2.534 180.105 177.584 -0.022 0.000 1.175 102 A CA 2.068 54.089 52.037 -0.028 0.000 0.628 102 A CB -0.689 18.269 19.000 -0.070 0.000 0.814 102 A HN 0.382 nan 8.150 nan 0.000 0.444 103 S N -0.613 115.074 115.700 -0.022 0.000 2.348 103 S HA -0.145 4.325 4.470 -0.000 0.000 0.221 103 S C 1.945 176.537 174.600 -0.013 0.000 1.033 103 S CA 1.666 59.855 58.200 -0.019 0.000 1.010 103 S CB -0.616 62.572 63.200 -0.021 0.000 0.891 103 S HN 0.319 nan 8.310 nan 0.000 0.442 104 V N 2.485 122.392 119.914 -0.012 0.000 2.250 104 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 104 V C 2.861 178.954 176.094 -0.002 0.000 1.060 104 V CA 2.190 64.485 62.300 -0.008 0.000 1.030 104 V CB -1.497 30.320 31.823 -0.009 0.000 0.643 104 V HN 0.651 nan 8.190 nan 0.000 0.445 105 A N -0.829 121.991 122.820 -0.000 0.000 1.883 105 A HA -0.355 3.965 4.320 -0.000 0.000 0.217 105 A C 2.271 179.855 177.584 -0.000 0.000 1.186 105 A CA 2.403 54.441 52.037 0.002 0.000 0.624 105 A CB -0.648 18.355 19.000 0.004 0.000 0.822 105 A HN 0.674 nan 8.150 nan 0.000 0.444 106 Q N -0.794 119.003 119.800 -0.005 0.000 2.170 106 Q HA -0.218 4.122 4.340 -0.000 0.000 0.203 106 Q C 1.005 177.002 176.000 -0.004 0.000 0.976 106 Q CA 1.852 57.651 55.803 -0.007 0.000 0.858 106 Q CB -0.111 28.620 28.738 -0.012 0.000 0.907 106 Q HN 0.631 nan 8.270 nan 0.000 0.433 107 D N -0.233 120.164 120.400 -0.004 0.000 2.162 107 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 107 D C 2.017 178.318 176.300 0.001 0.000 0.964 107 D CA 1.501 55.499 54.000 -0.002 0.000 0.847 107 D CB -0.231 40.567 40.800 -0.003 0.000 0.988 107 D HN 0.339 nan 8.370 nan 0.000 0.480 108 S N -0.517 115.185 115.700 0.004 0.000 2.496 108 S HA 0.163 4.633 4.470 -0.000 0.000 0.224 108 S C 1.912 176.517 174.600 0.009 0.000 0.996 108 S CA 1.004 59.209 58.200 0.008 0.000 0.927 108 S CB -0.017 63.191 63.200 0.014 0.000 0.774 108 S HN 0.323 nan 8.310 nan 0.000 0.524 109 G N 0.469 109.273 108.800 0.006 0.000 2.189 109 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.267 109 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.267 109 G C 0.126 175.033 174.900 0.010 0.000 0.975 109 G CA 0.351 45.455 45.100 0.006 0.000 0.644 109 G HN 0.783 nan 8.290 nan 0.000 0.537 110 V N 2.034 121.957 119.914 0.015 0.000 2.530 110 V HA 0.411 4.531 4.120 -0.000 0.000 0.282 110 V C -1.494 174.610 176.094 0.016 0.000 1.048 110 V CA -1.428 60.884 62.300 0.021 0.000 0.997 110 V CB 1.358 33.201 31.823 0.033 0.000 0.987 110 V HN 0.107 nan 8.190 nan 0.000 0.477 111 P HA 0.193 nan 4.420 nan 0.000 0.271 111 P C -0.835 176.471 177.300 0.010 0.000 1.220 111 P CA 0.056 63.163 63.100 0.012 0.000 0.768 111 P CB 0.583 32.289 31.700 0.011 0.000 0.848 112 V N 3.152 123.074 119.914 0.013 0.000 2.409 112 V HA 0.587 4.707 4.120 -0.000 0.000 0.291 112 V C 0.238 176.354 176.094 0.037 0.000 1.020 112 V CA -0.918 61.392 62.300 0.015 0.000 0.848 112 V CB 1.520 33.355 31.823 0.020 0.000 0.990 112 V HN 0.599 nan 8.190 nan 0.000 0.430 113 A N 4.539 127.373 122.820 0.023 0.000 2.276 113 A HA 0.642 4.962 4.320 -0.000 0.000 0.300 113 A C -0.634 176.991 177.584 0.068 0.000 1.235 113 A CA -0.264 51.797 52.037 0.040 0.000 0.867 113 A CB 0.047 19.046 19.000 -0.001 0.000 1.137 113 A HN 0.786 nan 8.150 nan 0.000 0.527 114 F N 3.797 123.725 119.950 -0.036 0.000 2.567 114 F HA 0.468 4.995 4.527 -0.000 0.000 0.352 114 F C 1.059 176.838 175.800 -0.034 0.000 1.229 114 F CA -0.351 57.627 58.000 -0.037 0.000 1.228 114 F CB 0.302 39.283 39.000 -0.032 0.000 1.568 114 F HN 0.510 nan 8.300 nan 0.000 0.634 115 G N 4.990 113.599 108.800 -0.319 0.000 4.198 115 G HA2 0.447 4.407 3.960 -0.000 0.000 0.282 115 G HA3 0.447 4.407 3.960 -0.000 0.000 0.282 115 G C -1.136 173.498 174.900 -0.442 0.000 1.262 115 G CA -0.291 44.635 45.100 -0.289 0.000 1.473 115 G HN 0.338 nan 8.290 nan 0.000 0.624 116 V N 1.718 121.144 119.914 -0.813 0.000 2.378 116 V HA 0.376 4.496 4.120 -0.000 0.000 0.288 116 V C 0.346 176.237 176.094 -0.338 0.000 1.016 116 V CA -0.973 60.936 62.300 -0.652 0.000 0.840 116 V CB 1.552 32.824 31.823 -0.918 0.000 0.994 116 V HN 0.295 nan 8.190 nan 0.000 0.431 117 L N 4.697 125.827 121.223 -0.155 0.000 2.416 117 L HA 0.426 4.766 4.340 -0.000 0.000 0.272 117 L C 0.474 177.362 176.870 0.030 0.000 1.161 117 L CA 0.205 55.026 54.840 -0.032 0.000 0.845 117 L CB 1.109 43.161 42.059 -0.012 0.000 1.119 117 L HN 0.836 nan 8.230 nan 0.000 0.464 118 T N -1.439 113.182 114.554 0.112 0.000 3.226 118 T HA 0.341 4.691 4.350 -0.000 0.000 0.378 118 T C -0.030 174.822 174.700 0.252 0.000 1.380 118 T CA -0.835 61.401 62.100 0.227 0.000 1.396 118 T CB 0.626 69.631 68.868 0.227 0.000 1.044 118 T HN 0.668 nan 8.240 nan 0.000 0.586 119 T N -0.806 113.860 114.554 0.186 0.000 2.922 119 T HA 0.568 4.918 4.350 -0.000 0.000 0.281 119 T C 0.569 175.234 174.700 -0.058 0.000 1.005 119 T CA -0.819 61.318 62.100 0.062 0.000 0.982 119 T CB 1.812 70.700 68.868 0.033 0.000 1.158 119 T HN 0.140 nan 8.240 nan 0.000 0.566 120 E N 0.236 120.376 120.200 -0.100 0.000 2.307 120 E HA 0.178 4.528 4.350 -0.000 0.000 0.195 120 E C 0.825 177.355 176.600 -0.117 0.000 0.975 120 E CA 0.355 56.650 56.400 -0.176 0.000 0.878 120 E CB 0.374 29.991 29.700 -0.139 0.000 0.845 120 E HN 0.770 nan 8.360 nan 0.000 0.488 121 S N -0.721 114.941 115.700 -0.064 0.000 2.618 121 S HA 0.387 4.857 4.470 -0.000 0.000 0.277 121 S C 0.738 175.324 174.600 -0.023 0.000 1.138 121 S CA -0.702 57.472 58.200 -0.044 0.000 0.844 121 S CB 0.989 64.166 63.200 -0.037 0.000 1.127 121 S HN -0.148 nan 8.310 nan 0.000 0.474 122 I N 1.176 121.733 120.570 -0.022 0.000 2.286 122 I HA -0.045 4.125 4.170 -0.000 0.000 0.248 122 I C 2.653 178.773 176.117 0.005 0.000 1.115 122 I CA 1.711 63.004 61.300 -0.012 0.000 1.392 122 I CB -0.861 37.117 38.000 -0.036 0.000 1.065 122 I HN 0.955 nan 8.210 nan 0.000 0.418 123 E N 1.252 121.450 120.200 -0.003 0.000 2.065 123 E HA -0.305 4.045 4.350 -0.000 0.000 0.201 123 E C 2.157 178.766 176.600 0.015 0.000 1.016 123 E CA 1.986 58.390 56.400 0.006 0.000 0.818 123 E CB -0.316 29.383 29.700 -0.003 0.000 0.749 123 E HN 0.571 nan 8.360 nan 0.000 0.453 124 Q N -0.463 119.342 119.800 0.008 0.000 2.124 124 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 124 Q C 2.267 178.281 176.000 0.023 0.000 0.977 124 Q CA 1.365 57.175 55.803 0.012 0.000 0.850 124 Q CB -0.245 28.496 28.738 0.005 0.000 0.901 124 Q HN 0.453 nan 8.270 nan 0.000 0.429 125 A N 1.279 124.116 122.820 0.028 0.000 1.877 125 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 125 A C 2.014 179.628 177.584 0.050 0.000 1.186 125 A CA 1.205 53.265 52.037 0.038 0.000 0.620 125 A CB -0.601 18.426 19.000 0.044 0.000 0.822 125 A HN 0.294 nan 8.150 nan 0.000 0.443 126 I N 0.020 120.628 120.570 0.064 0.000 2.335 126 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 126 I C 2.138 178.284 176.117 0.049 0.000 1.129 126 I CA 1.561 62.907 61.300 0.077 0.000 1.402 126 I CB -1.584 36.471 38.000 0.091 0.000 1.069 126 I HN 0.478 nan 8.210 nan 0.000 0.424 127 E N 0.830 121.052 120.200 0.036 0.000 2.204 127 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 127 E C 2.012 178.624 176.600 0.021 0.000 0.989 127 E CA 0.835 57.250 56.400 0.025 0.000 0.824 127 E CB 0.009 29.721 29.700 0.020 0.000 0.756 127 E HN 0.487 nan 8.360 nan 0.000 0.477 128 R N -0.447 120.066 120.500 0.022 0.000 2.362 128 R HA 0.218 4.558 4.340 -0.000 0.000 0.227 128 R C 0.884 177.190 176.300 0.009 0.000 0.905 128 R CA 0.266 56.375 56.100 0.015 0.000 1.067 128 R CB 0.784 31.093 30.300 0.016 0.000 1.078 128 R HN -0.073 nan 8.270 nan 0.000 0.516 129 A N 0.685 123.514 122.820 0.015 0.000 2.684 129 A HA 0.444 4.764 4.320 -0.000 0.000 0.288 129 A C 0.727 178.311 177.584 0.001 0.000 1.337 129 A CA 0.217 52.258 52.037 0.007 0.000 0.946 129 A CB -0.031 18.981 19.000 0.021 0.000 1.093 129 A HN 0.302 nan 8.150 nan 0.000 0.543 130 G N -0.631 108.170 108.800 0.002 0.000 2.245 130 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.130 130 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.130 130 G C 0.238 175.140 174.900 0.004 0.000 1.040 130 G CA 0.572 45.671 45.100 -0.002 0.000 0.713 130 G HN 1.384 nan 8.290 nan 0.000 0.488 131 T N -3.213 111.346 114.554 0.009 0.000 2.213 131 T HA 0.507 4.857 4.350 -0.000 0.000 0.184 131 T C 1.585 176.291 174.700 0.010 0.000 0.716 131 T CA 0.669 62.776 62.100 0.011 0.000 1.296 131 T CB 0.394 69.273 68.868 0.018 0.000 2.422 131 T HN 0.070 nan 8.240 nan 0.000 0.446 132 K N 1.458 121.865 120.400 0.012 0.000 2.034 132 K HA -0.032 4.288 4.320 -0.000 0.000 0.214 132 K C 1.829 178.434 176.600 0.009 0.000 1.051 132 K CA 1.778 58.071 56.287 0.010 0.000 0.931 132 K CB -0.604 31.902 32.500 0.011 0.000 0.715 132 K HN 0.595 nan 8.250 nan 0.000 0.446 133 A N 1.170 123.996 122.820 0.010 0.000 2.797 133 A HA 0.413 4.733 4.320 -0.000 0.000 0.287 133 A C 0.700 178.289 177.584 0.008 0.000 1.369 133 A CA 0.329 52.372 52.037 0.010 0.000 0.968 133 A CB -0.782 18.226 19.000 0.013 0.000 1.069 133 A HN 0.439 nan 8.150 nan 0.000 0.571 134 G N 0.451 109.255 108.800 0.006 0.000 2.569 134 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.259 134 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.259 134 G C -0.175 174.725 174.900 0.000 0.000 1.263 134 G CA 0.071 45.173 45.100 0.003 0.000 0.928 134 G HN 0.814 nan 8.290 nan 0.000 0.572 135 N N 0.450 119.147 118.700 -0.004 0.000 2.617 135 N HA 0.266 5.006 4.740 -0.000 0.000 0.263 135 N C 1.139 176.639 175.510 -0.016 0.000 1.074 135 N CA -0.479 52.564 53.050 -0.011 0.000 0.841 135 N CB 1.139 39.618 38.487 -0.014 0.000 1.221 135 N HN 0.558 nan 8.380 nan 0.000 0.529 136 K N 1.123 121.512 120.400 -0.018 0.000 2.281 136 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 136 K C 1.496 178.070 176.600 -0.044 0.000 1.046 136 K CA 1.137 57.409 56.287 -0.025 0.000 0.938 136 K CB 0.073 32.556 32.500 -0.029 0.000 0.737 136 K HN 0.609 nan 8.250 nan 0.000 0.458 137 G N 1.202 109.973 108.800 -0.050 0.000 2.511 137 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 137 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 137 G C 1.609 176.479 174.900 -0.051 0.000 1.218 137 G CA 1.120 46.182 45.100 -0.062 0.000 0.788 137 G HN 0.368 nan 8.290 nan 0.000 0.560 138 A N 0.452 123.250 122.820 -0.037 0.000 1.978 138 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 138 A C 2.181 179.751 177.584 -0.022 0.000 1.170 138 A CA 2.132 54.152 52.037 -0.028 0.000 0.636 138 A CB -0.453 18.534 19.000 -0.021 0.000 0.810 138 A HN 0.553 nan 8.150 nan 0.000 0.448 139 E N -0.120 120.069 120.200 -0.019 0.000 2.072 139 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 139 E C 2.128 178.722 176.600 -0.010 0.000 0.985 139 E CA 0.951 57.345 56.400 -0.010 0.000 0.801 139 E CB -0.256 29.442 29.700 -0.003 0.000 0.750 139 E HN 0.524 nan 8.360 nan 0.000 0.452 140 A N 1.324 124.132 122.820 -0.021 0.000 1.902 140 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 140 A C 2.409 179.978 177.584 -0.025 0.000 1.181 140 A CA 1.744 53.768 52.037 -0.022 0.000 0.623 140 A CB -0.767 18.202 19.000 -0.051 0.000 0.818 140 A HN 0.420 nan 8.150 nan 0.000 0.443 141 A N -0.592 122.207 122.820 -0.035 0.000 1.883 141 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 141 A C 2.039 179.611 177.584 -0.019 0.000 1.186 141 A CA 1.813 53.830 52.037 -0.034 0.000 0.624 141 A CB -0.559 18.419 19.000 -0.037 0.000 0.822 141 A HN 0.397 nan 8.150 nan 0.000 0.444 142 L N 0.368 121.582 121.223 -0.014 0.000 2.027 142 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 142 L C 3.013 179.881 176.870 -0.003 0.000 1.074 142 L CA 2.589 57.425 54.840 -0.007 0.000 0.745 142 L CB -1.389 40.666 42.059 -0.005 0.000 0.898 142 L HN 0.662 nan 8.230 nan 0.000 0.433 143 T N -3.412 111.142 114.554 -0.000 0.000 2.881 143 T HA -0.158 4.192 4.350 -0.000 0.000 0.270 143 T C 1.894 176.597 174.700 0.005 0.000 1.068 143 T CA 1.027 63.130 62.100 0.005 0.000 1.131 143 T CB -0.536 68.340 68.868 0.013 0.000 0.871 143 T HN 0.252 nan 8.240 nan 0.000 0.479 144 A N 2.245 125.065 122.820 -0.001 0.000 1.835 144 A HA 0.122 4.442 4.320 -0.000 0.000 0.215 144 A C 2.438 180.022 177.584 0.001 0.000 1.199 144 A CA 1.527 53.563 52.037 -0.002 0.000 0.615 144 A CB -1.034 17.958 19.000 -0.012 0.000 0.838 144 A HN 0.518 nan 8.150 nan 0.000 0.444 145 L N -0.818 120.404 121.223 -0.001 0.000 1.963 145 L HA -0.296 4.044 4.340 -0.000 0.000 0.220 145 L C 2.728 179.600 176.870 0.003 0.000 1.076 145 L CA 2.226 57.067 54.840 0.002 0.000 0.772 145 L CB -0.825 41.234 42.059 -0.000 0.000 0.892 145 L HN 0.622 nan 8.230 nan 0.000 0.435 146 E N -0.283 119.918 120.200 0.002 0.000 2.114 146 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 146 E C 2.342 178.945 176.600 0.004 0.000 1.008 146 E CA 1.542 57.944 56.400 0.003 0.000 0.810 146 E CB 0.041 29.743 29.700 0.003 0.000 0.739 146 E HN 0.295 nan 8.360 nan 0.000 0.456 147 M N 0.298 119.901 119.600 0.005 0.000 2.117 147 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 147 M C 2.324 178.628 176.300 0.006 0.000 1.065 147 M CA 1.233 56.536 55.300 0.006 0.000 1.114 147 M CB -0.804 31.800 32.600 0.007 0.000 1.361 147 M HN 0.255 nan 8.290 nan 0.000 0.408 148 I N 0.633 121.208 120.570 0.008 0.000 2.113 148 I HA -0.393 3.777 4.170 -0.000 0.000 0.242 148 I C 1.992 178.114 176.117 0.007 0.000 1.064 148 I CA 1.446 62.751 61.300 0.009 0.000 1.320 148 I CB -0.662 37.344 38.000 0.011 0.000 1.028 148 I HN 0.328 nan 8.210 nan 0.000 0.406 149 N N 0.418 119.121 118.700 0.006 0.000 2.142 149 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 149 N C 1.875 177.387 175.510 0.003 0.000 1.023 149 N CA 1.084 54.136 53.050 0.004 0.000 0.852 149 N CB -0.716 37.773 38.487 0.003 0.000 0.998 149 N HN 0.150 nan 8.380 nan 0.000 0.424 150 V N 1.636 121.552 119.914 0.003 0.000 2.282 150 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 150 V C 2.341 178.436 176.094 0.002 0.000 1.057 150 V CA 1.413 63.715 62.300 0.002 0.000 1.032 150 V CB -0.607 31.218 31.823 0.002 0.000 0.645 150 V HN 0.244 nan 8.190 nan 0.000 0.447 151 L N -0.421 120.804 121.223 0.003 0.000 1.973 151 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 151 L C 2.607 179.478 176.870 0.003 0.000 1.073 151 L CA 2.093 56.935 54.840 0.003 0.000 0.746 151 L CB -0.713 41.349 42.059 0.005 0.000 0.891 151 L HN 0.268 nan 8.230 nan 0.000 0.433 152 K N 0.617 121.019 120.400 0.003 0.000 2.207 152 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 152 K C 1.373 177.974 176.600 0.002 0.000 1.046 152 K CA 1.637 57.925 56.287 0.003 0.000 0.929 152 K CB -0.147 32.355 32.500 0.003 0.000 0.720 152 K HN 0.340 nan 8.250 nan 0.000 0.463 153 A N 1.049 123.870 122.820 0.001 0.000 2.416 153 A HA 0.259 4.579 4.320 -0.000 0.000 0.252 153 A C 0.091 177.675 177.584 0.000 0.000 1.353 153 A CA -0.050 51.988 52.037 0.001 0.000 0.996 153 A CB -0.767 18.234 19.000 0.001 0.000 0.961 153 A HN 0.382 nan 8.150 nan 0.000 0.523 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494