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 2wcw_1_D DATA FIRST_RESID 3 DATA SEQUENCE SKGTRFERDL LVELWKAGFA AIRVAGAGVS PFPCPDIVAG NGRTYLAIEV DATA SEQUENCE KMRKELPLYL SADEVEQLVT FARGFGAEAY VALKLPRAAW RFFPVQMLER DATA SEQUENCE TEKNFKIDES VYPLGLEIAE VAGKF 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.634 174.600 0.056 0.000 1.055 3 S CA 0.000 58.224 58.200 0.040 0.000 1.107 3 S CB 0.000 63.214 63.200 0.023 0.000 0.593 4 K N 2.532 122.986 120.400 0.090 0.000 2.044 4 K HA 0.370 4.691 4.320 0.002 0.000 0.204 4 K C 2.234 178.992 176.600 0.263 0.000 1.049 4 K CA 1.578 57.960 56.287 0.159 0.000 0.945 4 K CB -1.016 31.591 32.500 0.177 0.000 0.724 4 K HN 0.398 nan 8.250 nan 0.000 0.440 5 G N 0.234 109.153 108.800 0.199 0.000 2.422 5 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 5 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 5 G C 1.476 176.483 174.900 0.178 0.000 1.146 5 G CA 1.445 46.668 45.100 0.205 0.000 0.769 5 G HN 0.273 nan 8.290 nan 0.000 0.547 6 T N 1.067 115.686 114.554 0.109 0.000 2.746 6 T HA -0.131 4.220 4.350 0.002 0.000 0.267 6 T C 2.454 177.187 174.700 0.055 0.000 1.039 6 T CA 1.689 63.830 62.100 0.069 0.000 1.142 6 T CB -0.127 68.764 68.868 0.038 0.000 0.866 6 T HN 0.573 nan 8.240 nan 0.000 0.444 7 R N 0.792 121.302 120.500 0.016 0.000 2.092 7 R HA 0.037 4.378 4.340 0.002 0.000 0.231 7 R C 1.785 178.007 176.300 -0.130 0.000 1.119 7 R CA 1.680 57.715 56.100 -0.109 0.000 0.970 7 R CB -1.164 28.992 30.300 -0.240 0.000 0.864 7 R HN 0.321 nan 8.270 nan 0.000 0.440 8 F N 1.201 121.239 119.950 0.146 0.000 2.367 8 F HA 0.150 4.679 4.527 0.003 0.000 0.298 8 F C 2.065 178.028 175.800 0.272 0.000 1.094 8 F CA 1.154 59.320 58.000 0.276 0.000 1.409 8 F CB -0.137 39.036 39.000 0.288 0.000 1.064 8 F HN 0.115 nan 8.300 nan 0.000 0.528 9 E N 0.013 120.378 120.200 0.274 0.000 2.077 9 E HA -0.179 4.172 4.350 0.002 0.000 0.193 9 E C 2.245 178.883 176.600 0.063 0.000 0.989 9 E CA 0.985 57.452 56.400 0.111 0.000 0.800 9 E CB -0.086 29.655 29.700 0.069 0.000 0.746 9 E HN 0.355 nan 8.360 nan 0.000 0.452 10 R N 0.499 121.041 120.500 0.071 0.000 2.092 10 R HA -0.132 4.209 4.340 0.002 0.000 0.231 10 R C 2.024 178.367 176.300 0.072 0.000 1.119 10 R CA 1.502 57.631 56.100 0.049 0.000 0.970 10 R CB -0.184 30.129 30.300 0.021 0.000 0.864 10 R HN 0.141 nan 8.270 nan 0.000 0.440 11 D N 0.473 120.945 120.400 0.120 0.000 2.117 11 D HA -0.171 4.469 4.640 0.002 0.000 0.197 11 D C 1.719 178.125 176.300 0.177 0.000 0.987 11 D CA 0.748 54.868 54.000 0.200 0.000 0.829 11 D CB 0.081 41.088 40.800 0.345 0.000 0.961 11 D HN 0.011 nan 8.370 nan 0.000 0.460 12 L N -0.061 121.176 121.223 0.023 0.000 2.093 12 L HA 0.001 4.342 4.340 0.002 0.000 0.208 12 L C 2.026 178.798 176.870 -0.164 0.000 1.085 12 L CA 1.233 55.824 54.840 -0.414 0.000 0.755 12 L CB -0.796 40.713 42.059 -0.917 0.000 0.904 12 L HN 0.169 nan 8.230 nan 0.000 0.435 13 L N -1.291 119.912 121.223 -0.033 0.000 2.042 13 L HA -0.201 4.139 4.340 0.002 0.000 0.210 13 L C 2.449 179.460 176.870 0.234 0.000 1.076 13 L CA 1.658 56.562 54.840 0.107 0.000 0.749 13 L CB -0.575 41.574 42.059 0.150 0.000 0.893 13 L HN 0.115 nan 8.230 nan 0.000 0.432 14 V N -0.548 119.461 119.914 0.160 0.000 2.332 14 V HA -0.263 3.858 4.120 0.002 0.000 0.248 14 V C 2.551 178.754 176.094 0.183 0.000 1.055 14 V CA 1.761 64.162 62.300 0.168 0.000 1.038 14 V CB -0.633 31.256 31.823 0.110 0.000 0.651 14 V HN 0.458 nan 8.190 nan 0.000 0.450 15 E N -0.012 120.266 120.200 0.130 0.000 2.106 15 E HA -0.131 4.220 4.350 0.002 0.000 0.192 15 E C 2.213 178.874 176.600 0.101 0.000 0.984 15 E CA 1.000 57.472 56.400 0.119 0.000 0.806 15 E CB -0.318 29.450 29.700 0.113 0.000 0.750 15 E HN 0.518 nan 8.360 nan 0.000 0.458 16 L N -1.011 120.243 121.223 0.052 0.000 2.056 16 L HA -0.139 4.202 4.340 0.002 0.000 0.207 16 L C 2.396 179.336 176.870 0.118 0.000 1.078 16 L CA 1.149 55.999 54.840 0.016 0.000 0.749 16 L CB -0.420 41.539 42.059 -0.167 0.000 0.901 16 L HN 0.176 nan 8.230 nan 0.000 0.433 17 W N 0.555 121.901 121.300 0.076 0.000 2.363 17 W HA -0.165 4.495 4.660 0.001 0.000 0.296 17 W C 2.580 179.137 176.519 0.063 0.000 1.212 17 W CA 1.002 58.391 57.345 0.074 0.000 1.260 17 W CB -0.085 29.401 29.460 0.043 0.000 1.131 17 W HN -0.029 nan 8.180 nan 0.000 0.530 18 K N -0.330 120.233 120.400 0.272 0.000 2.209 18 K HA -0.070 4.251 4.320 0.002 0.000 0.204 18 K C 1.938 178.617 176.600 0.131 0.000 1.048 18 K CA 1.252 57.644 56.287 0.174 0.000 0.940 18 K CB -0.335 32.249 32.500 0.141 0.000 0.729 18 K HN 0.070 nan 8.250 nan 0.000 0.451 19 A N -0.055 122.844 122.820 0.132 0.000 2.251 19 A HA 0.246 4.567 4.320 0.002 0.000 0.209 19 A C 1.233 178.818 177.584 0.001 0.000 1.187 19 A CA 0.682 52.774 52.037 0.092 0.000 0.823 19 A CB -0.140 18.938 19.000 0.130 0.000 0.846 19 A HN 0.377 nan 8.150 nan 0.000 0.486 20 G N -2.002 106.800 108.800 0.003 0.000 2.159 20 G HA2 -0.216 3.745 3.960 0.002 0.000 0.227 20 G HA3 -0.216 3.745 3.960 0.002 0.000 0.227 20 G C -0.084 174.621 174.900 -0.325 0.000 0.986 20 G CA -0.038 44.995 45.100 -0.111 0.000 0.651 20 G HN 0.290 nan 8.290 nan 0.000 0.523 21 F N 1.284 121.080 119.950 -0.257 0.000 2.377 21 F HA 0.693 5.221 4.527 0.002 0.000 0.328 21 F C 0.849 176.136 175.800 -0.854 0.000 1.094 21 F CA -0.088 57.651 58.000 -0.434 0.000 1.093 21 F CB 1.590 40.345 39.000 -0.409 0.000 1.214 21 F HN 0.265 nan 8.300 nan 0.000 0.518 22 A N 2.022 124.430 122.820 -0.687 0.000 2.276 22 A HA 0.796 5.117 4.320 0.002 0.000 0.300 22 A C -0.626 176.507 177.584 -0.750 0.000 1.235 22 A CA -0.243 51.021 52.037 -1.288 0.000 0.867 22 A CB -0.024 18.639 19.000 -0.562 0.000 1.137 22 A HN 0.897 nan 8.150 nan 0.000 0.527 23 A N 2.349 124.676 122.820 -0.822 0.000 2.435 23 A HA 0.817 5.137 4.320 0.002 0.000 0.304 23 A C -0.645 177.018 177.584 0.132 0.000 1.064 23 A CA -0.494 51.402 52.037 -0.236 0.000 0.727 23 A CB 0.917 19.756 19.000 -0.269 0.000 1.284 23 A HN 1.750 nan 8.150 nan 0.000 0.415 24 I N -1.917 118.694 120.570 0.069 0.000 2.828 24 I HA 0.722 4.893 4.170 0.002 0.000 0.302 24 I C -0.320 175.811 176.117 0.024 0.000 1.101 24 I CA -0.902 60.458 61.300 0.101 0.000 1.031 24 I CB 1.855 39.910 38.000 0.092 0.000 1.231 24 I HN 0.592 nan 8.210 nan 0.000 0.427 25 R N 2.479 122.997 120.500 0.030 0.000 2.410 25 R HA 0.679 5.020 4.340 0.002 0.000 0.288 25 R C -1.003 175.285 176.300 -0.020 0.000 1.051 25 R CA -0.984 55.111 56.100 -0.008 0.000 1.021 25 R CB 1.674 31.979 30.300 0.008 0.000 1.032 25 R HN 0.534 nan 8.270 nan 0.000 0.481 26 V N 2.607 122.487 119.914 -0.056 0.000 2.498 26 V HA 0.242 4.363 4.120 0.002 0.000 0.279 26 V C 0.491 176.567 176.094 -0.030 0.000 1.048 26 V CA -0.535 61.726 62.300 -0.064 0.000 0.967 26 V CB 1.334 33.074 31.823 -0.139 0.000 0.988 26 V HN 0.885 nan 8.190 nan 0.000 0.473 27 A N 3.815 126.631 122.820 -0.007 0.000 2.363 27 A HA 0.590 4.911 4.320 0.002 0.000 0.270 27 A C 1.326 178.920 177.584 0.016 0.000 1.121 27 A CA 0.317 52.360 52.037 0.010 0.000 0.800 27 A CB 0.062 19.076 19.000 0.024 0.000 1.052 27 A HN 2.107 nan 8.150 nan 0.000 0.493 28 G N 0.684 109.494 108.800 0.016 0.000 2.283 28 G HA2 -0.019 3.942 3.960 0.002 0.000 0.280 28 G HA3 -0.019 3.942 3.960 0.002 0.000 0.280 28 G C 0.998 175.907 174.900 0.015 0.000 1.029 28 G CA 0.911 46.024 45.100 0.021 0.000 0.840 28 G HN 1.981 nan 8.290 nan 0.000 0.505 29 A N -0.602 122.215 122.820 -0.005 0.000 2.019 29 A HA 0.276 4.597 4.320 0.002 0.000 0.219 29 A C 2.600 180.177 177.584 -0.012 0.000 1.164 29 A CA 2.197 54.220 52.037 -0.024 0.000 0.644 29 A CB -0.445 18.523 19.000 -0.053 0.000 0.805 29 A HN 1.534 nan 8.150 nan 0.000 0.449 30 G N -0.944 107.854 108.800 -0.003 0.000 2.492 30 G HA2 0.124 4.085 3.960 0.002 0.000 0.214 30 G HA3 0.124 4.085 3.960 0.002 0.000 0.214 30 G C 1.209 176.110 174.900 0.002 0.000 1.147 30 G CA 1.306 46.406 45.100 0.000 0.000 0.809 30 G HN 1.026 nan 8.290 nan 0.000 0.533 31 V N -2.065 117.852 119.914 0.005 0.000 3.477 31 V HA 0.435 4.556 4.120 0.002 0.000 0.297 31 V C 0.806 176.898 176.094 -0.003 0.000 1.433 31 V CA 0.092 62.392 62.300 0.001 0.000 1.052 31 V CB 0.134 31.959 31.823 0.004 0.000 0.895 31 V HN 0.169 nan 8.190 nan 0.000 0.438 32 S N 2.310 118.016 115.700 0.011 0.000 2.580 32 S HA 0.418 4.889 4.470 0.002 0.000 0.274 32 S C -0.447 174.121 174.600 -0.054 0.000 1.329 32 S CA -0.472 57.738 58.200 0.016 0.000 1.036 32 S CB 1.240 64.505 63.200 0.108 0.000 0.919 32 S HN 0.460 nan 8.310 nan 0.000 0.515 33 P HA 0.058 nan 4.420 nan 0.000 0.222 33 P C -0.108 177.013 177.300 -0.299 0.000 1.153 33 P CA 0.541 63.455 63.100 -0.309 0.000 0.798 33 P CB -0.052 31.343 31.700 -0.509 0.000 0.796 34 F N 2.171 122.147 119.950 0.044 0.000 2.429 34 F HA 0.299 4.827 4.527 0.001 0.000 0.348 34 F C -1.661 174.181 175.800 0.070 0.000 1.109 34 F CA -2.964 55.078 58.000 0.070 0.000 1.232 34 F CB -0.889 38.167 39.000 0.093 0.000 1.157 34 F HN -0.178 nan 8.300 nan 0.000 0.564 35 P HA 0.100 nan 4.420 nan 0.000 0.267 35 P C -0.909 176.503 177.300 0.187 0.000 1.209 35 P CA -0.096 63.129 63.100 0.208 0.000 0.763 35 P CB 0.382 32.221 31.700 0.232 0.000 0.816 36 C N 6.395 125.697 119.300 0.002 0.000 2.482 36 C HA 0.583 5.044 4.460 0.002 0.000 0.317 36 C C -1.979 172.840 174.990 -0.285 0.000 1.197 36 C CA -1.273 57.613 59.018 -0.219 0.000 1.432 36 C CB 2.221 29.902 27.740 -0.098 0.000 2.062 36 C HN 0.535 nan 8.230 nan 0.000 0.471 37 P HA 0.365 nan 4.420 nan 0.000 0.297 37 P C -0.150 177.007 177.300 -0.238 0.000 1.307 37 P CA 0.015 62.927 63.100 -0.313 0.000 0.773 37 P CB 1.119 32.600 31.700 -0.366 0.000 1.265 38 D N -0.997 119.305 120.400 -0.163 0.000 2.216 38 D HA 0.163 4.804 4.640 0.002 0.000 0.208 38 D C 0.666 176.887 176.300 -0.131 0.000 0.960 38 D CA 1.256 55.184 54.000 -0.119 0.000 0.861 38 D CB 0.301 41.055 40.800 -0.076 0.000 0.985 38 D HN 0.288 nan 8.370 nan 0.000 0.493 39 I N 0.558 121.033 120.570 -0.159 0.000 2.686 39 I HA 0.228 4.399 4.170 0.002 0.000 0.295 39 I C -0.970 175.036 176.117 -0.185 0.000 1.114 39 I CA -0.841 60.368 61.300 -0.151 0.000 1.038 39 I CB 3.276 41.187 38.000 -0.148 0.000 1.238 39 I HN -0.394 nan 8.210 nan 0.000 0.420 40 V N 4.231 124.043 119.914 -0.171 0.000 2.604 40 V HA 0.890 5.011 4.120 0.002 0.000 0.305 40 V C -0.231 175.790 176.094 -0.121 0.000 1.043 40 V CA -0.406 61.788 62.300 -0.177 0.000 0.888 40 V CB 1.667 33.350 31.823 -0.233 0.000 0.995 40 V HN 0.852 nan 8.190 nan 0.000 0.429 41 A N 2.853 125.605 122.820 -0.113 0.000 2.572 41 A HA 1.023 5.344 4.320 0.002 0.000 0.295 41 A C -0.320 177.272 177.584 0.013 0.000 1.072 41 A CA -0.127 51.828 52.037 -0.136 0.000 0.691 41 A CB 2.243 21.011 19.000 -0.387 0.000 1.291 41 A HN 1.388 nan 8.150 nan 0.000 0.404 42 G N -0.012 108.834 108.800 0.076 0.000 2.720 42 G HA2 0.495 4.456 3.960 0.002 0.000 0.295 42 G HA3 0.495 4.456 3.960 0.002 0.000 0.295 42 G C -0.797 174.044 174.900 -0.098 0.000 1.437 42 G CA -0.101 44.970 45.100 -0.048 0.000 0.886 42 G HN 1.228 nan 8.290 nan 0.000 0.509 43 N N -0.564 117.924 118.700 -0.354 0.000 2.241 43 N HA 0.334 5.075 4.740 0.002 0.000 0.238 43 N C 1.272 176.588 175.510 -0.323 0.000 1.244 43 N CA 0.612 53.412 53.050 -0.418 0.000 0.880 43 N CB 0.909 38.929 38.487 -0.777 0.000 1.179 43 N HN 1.798 nan 8.380 nan 0.000 0.513 44 G N 0.864 109.448 108.800 -0.359 0.000 2.268 44 G HA2 -0.372 3.589 3.960 0.002 0.000 0.240 44 G HA3 -0.372 3.589 3.960 0.002 0.000 0.240 44 G C 0.962 175.798 174.900 -0.108 0.000 1.010 44 G CA 0.444 45.454 45.100 -0.149 0.000 0.618 44 G HN 0.590 nan 8.290 nan 0.000 0.516 45 R N -0.446 119.918 120.500 -0.227 0.000 2.302 45 R HA 0.292 4.633 4.340 0.002 0.000 0.187 45 R C 0.064 176.319 176.300 -0.076 0.000 0.904 45 R CA 1.221 57.267 56.100 -0.090 0.000 1.105 45 R CB 0.476 30.716 30.300 -0.101 0.000 1.239 45 R HN 0.287 nan 8.270 nan 0.000 0.620 46 T N 0.869 115.297 114.554 -0.210 0.000 2.797 46 T HA 0.455 4.806 4.350 0.002 0.000 0.279 46 T C -1.605 172.989 174.700 -0.176 0.000 0.991 46 T CA -0.228 61.846 62.100 -0.043 0.000 0.979 46 T CB 1.221 70.122 68.868 0.055 0.000 0.943 46 T HN 0.048 nan 8.240 nan 0.000 0.444 47 Y N 2.248 122.657 120.300 0.183 0.000 2.376 47 Y HA 0.629 5.180 4.550 0.001 0.000 0.340 47 Y C -0.210 175.780 175.900 0.150 0.000 0.965 47 Y CA -1.126 57.093 58.100 0.197 0.000 1.078 47 Y CB 1.326 39.940 38.460 0.257 0.000 1.193 47 Y HN 0.359 nan 8.280 nan 0.000 0.452 48 L N 3.181 124.507 121.223 0.170 0.000 2.365 48 L HA 0.900 5.241 4.340 0.002 0.000 0.273 48 L C -0.520 176.379 176.870 0.048 0.000 1.000 48 L CA -1.181 53.707 54.840 0.080 0.000 0.819 48 L CB 2.039 43.999 42.059 -0.165 0.000 1.284 48 L HN 0.708 nan 8.230 nan 0.000 0.418 49 A N 4.829 127.714 122.820 0.109 0.000 2.291 49 A HA 0.826 5.147 4.320 0.002 0.000 0.311 49 A C -0.718 176.891 177.584 0.042 0.000 1.224 49 A CA -0.328 51.737 52.037 0.046 0.000 0.821 49 A CB 0.474 19.587 19.000 0.188 0.000 1.172 49 A HN 0.653 nan 8.150 nan 0.000 0.494 50 I N 1.549 122.091 120.570 -0.048 0.000 2.436 50 I HA 0.346 4.517 4.170 0.002 0.000 0.289 50 I C -0.272 175.794 176.117 -0.085 0.000 1.010 50 I CA -0.629 60.645 61.300 -0.043 0.000 1.098 50 I CB 2.148 40.085 38.000 -0.106 0.000 1.266 50 I HN 0.690 nan 8.210 nan 0.000 0.434 51 E N 5.278 125.444 120.200 -0.057 0.000 2.200 51 E HA 0.422 4.773 4.350 0.002 0.000 0.283 51 E C -1.294 175.273 176.600 -0.054 0.000 1.015 51 E CA -0.393 55.973 56.400 -0.057 0.000 0.819 51 E CB 1.371 31.046 29.700 -0.042 0.000 1.081 51 E HN 0.315 nan 8.360 nan 0.000 0.397 52 V N 6.061 125.953 119.914 -0.037 0.000 2.398 52 V HA 0.484 4.605 4.120 0.002 0.000 0.286 52 V C -0.242 175.909 176.094 0.096 0.000 1.026 52 V CA -0.718 61.589 62.300 0.012 0.000 0.868 52 V CB 1.314 33.129 31.823 -0.013 0.000 0.982 52 V HN 0.544 nan 8.190 nan 0.000 0.443 53 K N 5.114 125.611 120.400 0.161 0.000 2.468 53 K HA 0.602 4.923 4.320 0.002 0.000 0.252 53 K C -1.136 175.460 176.600 -0.006 0.000 0.932 53 K CA -0.692 55.637 56.287 0.070 0.000 0.794 53 K CB 2.687 35.198 32.500 0.019 0.000 1.241 53 K HN 0.550 nan 8.250 nan 0.000 0.428 54 M N 3.077 122.573 119.600 -0.174 0.000 2.321 54 M HA 0.436 4.917 4.480 0.002 0.000 0.315 54 M C -1.367 174.737 176.300 -0.326 0.000 1.052 54 M CA -0.278 54.742 55.300 -0.468 0.000 0.936 54 M CB 1.195 33.149 32.600 -1.077 0.000 1.639 54 M HN 0.470 nan 8.290 nan 0.000 0.433 55 R N 3.208 123.530 120.500 -0.295 0.000 2.744 55 R HA 0.442 4.783 4.340 0.002 0.000 0.279 55 R C 0.444 176.627 176.300 -0.196 0.000 0.977 55 R CA -0.761 55.222 56.100 -0.196 0.000 0.906 55 R CB 1.703 31.918 30.300 -0.142 0.000 1.197 55 R HN 0.618 nan 8.270 nan 0.000 0.463 56 K N 1.237 121.553 120.400 -0.139 0.000 2.155 56 K HA -0.055 4.266 4.320 0.002 0.000 0.203 56 K C 0.499 177.027 176.600 -0.120 0.000 1.052 56 K CA 1.306 57.523 56.287 -0.116 0.000 0.948 56 K CB 0.394 32.850 32.500 -0.074 0.000 0.728 56 K HN 0.767 nan 8.250 nan 0.000 0.448 57 E N -0.763 119.366 120.200 -0.118 0.000 2.437 57 E HA 0.301 4.652 4.350 0.002 0.000 0.280 57 E C -0.903 175.612 176.600 -0.142 0.000 1.044 57 E CA -0.731 55.588 56.400 -0.135 0.000 0.826 57 E CB 0.824 30.464 29.700 -0.100 0.000 1.358 57 E HN -0.185 nan 8.360 nan 0.000 0.459 58 L N 0.805 121.922 121.223 -0.176 0.000 2.453 58 L HA 0.419 4.760 4.340 0.002 0.000 0.261 58 L C -1.943 174.850 176.870 -0.128 0.000 1.179 58 L CA -1.747 52.982 54.840 -0.184 0.000 0.813 58 L CB -0.016 41.913 42.059 -0.215 0.000 1.110 58 L HN 0.495 nan 8.230 nan 0.000 0.466 59 P HA 0.277 nan 4.420 nan 0.000 0.281 59 P C -1.067 176.026 177.300 -0.345 0.000 1.264 59 P CA -0.711 62.193 63.100 -0.326 0.000 0.824 59 P CB 0.872 32.230 31.700 -0.569 0.000 1.092 60 L N 2.218 123.231 121.223 -0.350 0.000 2.290 60 L HA 0.363 4.704 4.340 0.002 0.000 0.284 60 L C -1.273 175.383 176.870 -0.358 0.000 1.078 60 L CA -0.219 54.470 54.840 -0.251 0.000 0.815 60 L CB -0.406 41.542 42.059 -0.185 0.000 1.162 60 L HN 0.200 nan 8.230 nan 0.000 0.435 61 Y N 5.321 125.604 120.300 -0.028 0.000 2.377 61 Y HA 0.669 5.219 4.550 -0.001 0.000 0.339 61 Y C -0.526 175.384 175.900 0.016 0.000 1.011 61 Y CA -0.545 57.554 58.100 -0.001 0.000 1.093 61 Y CB 1.610 40.067 38.460 -0.005 0.000 1.201 61 Y HN 0.448 nan 8.280 nan 0.000 0.455 62 L N 2.197 123.543 121.223 0.205 0.000 2.354 62 L HA 0.602 4.943 4.340 0.002 0.000 0.269 62 L C -0.028 176.964 176.870 0.204 0.000 1.005 62 L CA -0.807 54.126 54.840 0.154 0.000 0.819 62 L CB 2.201 44.316 42.059 0.093 0.000 1.311 62 L HN 0.663 nan 8.230 nan 0.000 0.423 63 S N 0.612 116.399 115.700 0.145 0.000 2.592 63 S HA 0.493 4.963 4.470 0.002 0.000 0.271 63 S C 1.158 175.893 174.600 0.225 0.000 1.326 63 S CA -0.086 58.205 58.200 0.151 0.000 1.024 63 S CB 1.488 64.740 63.200 0.087 0.000 0.921 63 S HN 0.761 nan 8.310 nan 0.000 0.527 64 A N 1.387 124.358 122.820 0.253 0.000 1.908 64 A HA -0.138 4.182 4.320 0.002 0.000 0.218 64 A C 1.792 179.480 177.584 0.172 0.000 1.181 64 A CA 2.116 54.350 52.037 0.327 0.000 0.627 64 A CB -1.447 17.686 19.000 0.221 0.000 0.818 64 A HN 1.024 nan 8.150 nan 0.000 0.445 65 D N -0.158 120.305 120.400 0.105 0.000 2.117 65 D HA -0.208 4.432 4.640 0.002 0.000 0.197 65 D C 2.060 178.382 176.300 0.037 0.000 0.987 65 D CA 1.611 55.649 54.000 0.062 0.000 0.829 65 D CB -0.201 40.626 40.800 0.046 0.000 0.961 65 D HN 0.751 nan 8.370 nan 0.000 0.460 66 E N -0.169 120.049 120.200 0.030 0.000 2.106 66 E HA -0.132 4.219 4.350 0.002 0.000 0.192 66 E C 2.151 178.725 176.600 -0.044 0.000 0.984 66 E CA 0.967 57.367 56.400 -0.002 0.000 0.806 66 E CB -0.267 29.433 29.700 0.000 0.000 0.750 66 E HN 0.199 nan 8.360 nan 0.000 0.458 67 V N 1.762 121.617 119.914 -0.098 0.000 2.358 67 V HA -0.215 3.905 4.120 0.002 0.000 0.246 67 V C 2.203 178.212 176.094 -0.142 0.000 1.047 67 V CA 2.168 64.322 62.300 -0.242 0.000 1.035 67 V CB -0.539 30.869 31.823 -0.692 0.000 0.658 67 V HN 0.257 nan 8.190 nan 0.000 0.452 68 E N -0.312 119.858 120.200 -0.051 0.000 2.085 68 E HA -0.285 4.066 4.350 0.002 0.000 0.194 68 E C 2.356 178.971 176.600 0.025 0.000 0.994 68 E CA 1.453 57.858 56.400 0.008 0.000 0.801 68 E CB -0.171 29.560 29.700 0.052 0.000 0.743 68 E HN 0.629 nan 8.360 nan 0.000 0.453 69 Q N 0.189 120.006 119.800 0.029 0.000 2.096 69 Q HA -0.199 4.142 4.340 0.002 0.000 0.204 69 Q C 2.351 178.399 176.000 0.080 0.000 0.982 69 Q CA 1.006 56.844 55.803 0.058 0.000 0.850 69 Q CB -0.133 28.628 28.738 0.038 0.000 0.901 69 Q HN 0.200 nan 8.270 nan 0.000 0.422 70 L N 0.010 121.252 121.223 0.031 0.000 2.017 70 L HA -0.160 4.181 4.340 0.002 0.000 0.208 70 L C 2.146 179.069 176.870 0.089 0.000 1.073 70 L CA 1.438 56.305 54.840 0.044 0.000 0.745 70 L CB -0.506 41.541 42.059 -0.021 0.000 0.894 70 L HN -0.019 nan 8.230 nan 0.000 0.432 71 V N -0.808 119.127 119.914 0.034 0.000 2.343 71 V HA -0.301 3.820 4.120 0.002 0.000 0.247 71 V C 2.466 178.601 176.094 0.067 0.000 1.051 71 V CA 2.227 64.547 62.300 0.033 0.000 1.036 71 V CB -1.012 30.810 31.823 -0.003 0.000 0.654 71 V HN 0.546 nan 8.190 nan 0.000 0.451 72 T N -0.067 114.537 114.554 0.083 0.000 2.708 72 T HA -0.192 4.159 4.350 0.002 0.000 0.266 72 T C 1.671 176.438 174.700 0.111 0.000 1.037 72 T CA 1.985 64.138 62.100 0.088 0.000 1.146 72 T CB -0.389 68.537 68.868 0.097 0.000 0.865 72 T HN 0.477 nan 8.240 nan 0.000 0.435 73 F N 2.107 122.081 119.950 0.041 0.000 2.102 73 F HA -0.008 4.520 4.527 0.001 0.000 0.298 73 F C 2.432 178.277 175.800 0.075 0.000 1.105 73 F CA 1.103 59.135 58.000 0.053 0.000 1.239 73 F CB -0.561 38.449 39.000 0.016 0.000 0.991 73 F HN 0.135 nan 8.300 nan 0.000 0.474 74 A N 0.647 123.571 122.820 0.174 0.000 1.902 74 A HA -0.211 4.110 4.320 0.002 0.000 0.217 74 A C 2.380 179.973 177.584 0.016 0.000 1.181 74 A CA 1.725 53.830 52.037 0.113 0.000 0.623 74 A CB -0.903 18.183 19.000 0.142 0.000 0.818 74 A HN 0.496 nan 8.150 nan 0.000 0.443 75 R N -0.605 119.897 120.500 0.003 0.000 2.081 75 R HA -0.109 4.232 4.340 0.002 0.000 0.235 75 R C 2.239 178.503 176.300 -0.061 0.000 1.131 75 R CA 1.672 57.763 56.100 -0.016 0.000 0.960 75 R CB -0.667 29.631 30.300 -0.003 0.000 0.856 75 R HN 0.449 nan 8.270 nan 0.000 0.436 76 G N -0.218 108.520 108.800 -0.104 0.000 2.402 76 G HA2 -0.276 3.685 3.960 0.002 0.000 0.216 76 G HA3 -0.276 3.685 3.960 0.002 0.000 0.216 76 G C 1.250 176.031 174.900 -0.198 0.000 1.162 76 G CA 0.379 45.393 45.100 -0.142 0.000 0.777 76 G HN 0.390 nan 8.290 nan 0.000 0.539 77 F N 1.456 121.119 119.950 -0.480 0.000 2.259 77 F HA 0.257 4.785 4.527 0.002 0.000 0.298 77 F C 1.803 177.430 175.800 -0.287 0.000 1.088 77 F CA 1.425 59.141 58.000 -0.473 0.000 1.358 77 F CB 0.250 38.799 39.000 -0.752 0.000 1.040 77 F HN 0.316 nan 8.300 nan 0.000 0.505 78 G N 0.854 109.629 108.800 -0.041 0.000 2.414 78 G HA2 0.151 4.112 3.960 0.002 0.000 0.256 78 G HA3 0.151 4.112 3.960 0.002 0.000 0.256 78 G C -0.346 174.634 174.900 0.133 0.000 1.128 78 G CA -0.072 44.997 45.100 -0.050 0.000 0.944 78 G HN 0.857 nan 8.290 nan 0.000 0.500 79 A N -0.433 122.530 122.820 0.237 0.000 2.479 79 A HA 0.905 5.226 4.320 0.002 0.000 0.296 79 A C -0.119 177.590 177.584 0.208 0.000 1.121 79 A CA -0.693 51.528 52.037 0.306 0.000 0.743 79 A CB 1.216 20.413 19.000 0.328 0.000 1.323 79 A HN 0.413 nan 8.150 nan 0.000 0.415 80 E N 0.696 121.037 120.200 0.235 0.000 2.200 80 E HA 0.482 4.833 4.350 0.002 0.000 0.283 80 E C -0.152 176.570 176.600 0.203 0.000 1.015 80 E CA -0.405 56.109 56.400 0.191 0.000 0.819 80 E CB 1.585 31.448 29.700 0.272 0.000 1.081 80 E HN 0.728 nan 8.360 nan 0.000 0.397 81 A N 4.007 126.867 122.820 0.066 0.000 2.362 81 A HA 0.392 4.713 4.320 0.002 0.000 0.276 81 A C -1.243 176.310 177.584 -0.052 0.000 1.153 81 A CA 0.003 52.070 52.037 0.050 0.000 0.813 81 A CB 0.023 19.026 19.000 0.004 0.000 1.081 81 A HN 0.584 nan 8.150 nan 0.000 0.507 82 Y N 0.657 120.979 120.300 0.037 0.000 2.524 82 Y HA 0.469 5.020 4.550 0.001 0.000 0.347 82 Y C -0.212 175.686 175.900 -0.003 0.000 1.005 82 Y CA -0.618 57.517 58.100 0.058 0.000 1.025 82 Y CB 2.499 41.044 38.460 0.142 0.000 1.275 82 Y HN 0.429 nan 8.280 nan 0.000 0.460 83 V N 2.947 122.982 119.914 0.202 0.000 2.398 83 V HA 0.739 4.860 4.120 0.002 0.000 0.286 83 V C -0.328 175.810 176.094 0.074 0.000 1.026 83 V CA -0.762 61.597 62.300 0.099 0.000 0.868 83 V CB 1.163 33.027 31.823 0.069 0.000 0.982 83 V HN 0.819 nan 8.190 nan 0.000 0.443 84 A N 5.667 128.400 122.820 -0.145 0.000 2.288 84 A HA 0.846 5.167 4.320 0.002 0.000 0.320 84 A C -1.030 176.659 177.584 0.176 0.000 1.217 84 A CA -0.432 51.407 52.037 -0.330 0.000 0.840 84 A CB 0.959 19.431 19.000 -0.880 0.000 1.179 84 A HN 0.791 nan 8.150 nan 0.000 0.504 85 L N 2.120 123.539 121.223 0.328 0.000 2.381 85 L HA 0.755 5.096 4.340 0.002 0.000 0.274 85 L C -0.601 176.318 176.870 0.082 0.000 0.988 85 L CA -0.501 54.486 54.840 0.245 0.000 0.824 85 L CB 1.841 44.038 42.059 0.230 0.000 1.263 85 L HN 0.559 nan 8.230 nan 0.000 0.410 86 K N 4.893 125.066 120.400 -0.378 0.000 2.307 86 K HA 0.712 5.033 4.320 0.002 0.000 0.263 86 K C -1.581 174.749 176.600 -0.450 0.000 0.973 86 K CA -0.255 55.575 56.287 -0.763 0.000 0.846 86 K CB 0.846 32.355 32.500 -1.651 0.000 1.100 86 K HN 0.701 nan 8.250 nan 0.000 0.438 87 L N 5.244 126.301 121.223 -0.277 0.000 2.332 87 L HA 0.622 4.962 4.340 0.002 0.000 0.269 87 L C -2.032 174.720 176.870 -0.197 0.000 1.016 87 L CA -2.739 51.963 54.840 -0.230 0.000 0.809 87 L CB 1.654 43.589 42.059 -0.205 0.000 1.280 87 L HN 0.554 nan 8.230 nan 0.000 0.447 88 P HA 0.133 nan 4.420 nan 0.000 0.268 88 P C -0.430 176.831 177.300 -0.066 0.000 1.204 88 P CA -0.014 63.030 63.100 -0.093 0.000 0.768 88 P CB 0.458 32.115 31.700 -0.071 0.000 0.842 89 R N -0.910 119.567 120.500 -0.038 0.000 3.989 89 R HA -0.172 4.168 4.340 0.002 0.000 0.377 89 R C 0.021 176.318 176.300 -0.005 0.000 1.158 89 R CA 1.055 57.146 56.100 -0.015 0.000 1.035 89 R CB -2.359 27.933 30.300 -0.013 0.000 1.557 89 R HN 0.631 nan 8.270 nan 0.000 0.551 90 A N 0.272 123.080 122.820 -0.019 0.000 2.374 90 A HA 0.857 5.178 4.320 0.002 0.000 0.317 90 A C 0.096 177.684 177.584 0.006 0.000 1.094 90 A CA 0.012 52.065 52.037 0.028 0.000 0.765 90 A CB 1.469 20.519 19.000 0.083 0.000 1.268 90 A HN 0.320 nan 8.150 nan 0.000 0.438 91 A N 0.453 123.311 122.820 0.063 0.000 2.406 91 A HA 0.464 4.785 4.320 0.002 0.000 0.243 91 A C -0.303 177.346 177.584 0.109 0.000 1.082 91 A CA -0.252 51.840 52.037 0.092 0.000 0.786 91 A CB -0.219 18.864 19.000 0.139 0.000 1.029 91 A HN 0.815 nan 8.150 nan 0.000 0.495 92 W N 0.192 121.575 121.300 0.139 0.000 2.293 92 W HA 0.316 4.977 4.660 0.002 0.000 0.342 92 W C 1.093 177.704 176.519 0.155 0.000 1.274 92 W CA 0.960 58.391 57.345 0.142 0.000 1.290 92 W CB 0.335 29.906 29.460 0.184 0.000 1.176 92 W HN 0.653 nan 8.180 nan 0.000 0.570 93 R N 2.803 123.523 120.500 0.368 0.000 2.621 93 R HA 0.525 4.866 4.340 0.002 0.000 0.292 93 R C -1.659 174.683 176.300 0.070 0.000 0.969 93 R CA -0.852 55.334 56.100 0.144 0.000 0.887 93 R CB 1.034 31.270 30.300 -0.108 0.000 1.180 93 R HN 0.400 nan 8.270 nan 0.000 0.450 94 F N 3.922 123.696 119.950 -0.292 0.000 2.467 94 F HA 0.476 5.004 4.527 0.001 0.000 0.336 94 F C -0.810 174.827 175.800 -0.272 0.000 1.123 94 F CA -0.511 57.418 58.000 -0.119 0.000 0.964 94 F CB 1.322 40.193 39.000 -0.215 0.000 1.136 94 F HN 0.362 nan 8.300 nan 0.000 0.447 95 F N 4.429 124.599 119.950 0.366 0.000 2.460 95 F HA 0.440 4.968 4.527 0.001 0.000 0.341 95 F C -2.323 173.487 175.800 0.016 0.000 1.130 95 F CA -2.754 55.354 58.000 0.181 0.000 0.962 95 F CB 1.218 40.255 39.000 0.062 0.000 1.171 95 F HN 0.217 nan 8.300 nan 0.000 0.436 96 P HA -0.045 nan 4.420 nan 0.000 0.267 96 P C 1.093 178.290 177.300 -0.171 0.000 1.200 96 P CA -0.017 62.778 63.100 -0.509 0.000 0.772 96 P CB 0.770 32.237 31.700 -0.387 0.000 0.855 97 V N 0.378 120.180 119.914 -0.187 0.000 2.469 97 V HA -0.250 3.871 4.120 0.002 0.000 0.251 97 V C 1.688 177.737 176.094 -0.075 0.000 1.064 97 V CA 1.613 63.837 62.300 -0.126 0.000 1.066 97 V CB -1.350 30.377 31.823 -0.160 0.000 0.667 97 V HN 0.357 nan 8.190 nan 0.000 0.461 98 Q N -0.369 119.398 119.800 -0.055 0.000 2.488 98 Q HA 0.106 4.447 4.340 0.002 0.000 0.211 98 Q C 1.905 177.929 176.000 0.040 0.000 0.967 98 Q CA 1.557 57.362 55.803 0.003 0.000 0.926 98 Q CB -0.171 28.563 28.738 -0.006 0.000 0.992 98 Q HN 0.807 nan 8.270 nan 0.000 0.506 99 M N -0.275 119.352 119.600 0.045 0.000 2.514 99 M HA 0.073 4.554 4.480 0.002 0.000 0.258 99 M C 0.001 176.367 176.300 0.110 0.000 1.119 99 M CA 0.138 55.494 55.300 0.094 0.000 1.111 99 M CB 0.358 33.044 32.600 0.142 0.000 1.390 99 M HN 0.013 nan 8.290 nan 0.000 0.475 100 L N 1.838 123.119 121.223 0.097 0.000 2.483 100 L HA 0.008 4.349 4.340 0.002 0.000 0.276 100 L C 0.503 177.472 176.870 0.165 0.000 1.213 100 L CA 0.214 55.119 54.840 0.108 0.000 0.843 100 L CB 0.100 42.235 42.059 0.126 0.000 1.107 100 L HN 0.220 nan 8.230 nan 0.000 0.487 101 E N 2.522 122.789 120.200 0.111 0.000 2.223 101 E HA 0.128 4.479 4.350 0.002 0.000 0.282 101 E C -0.466 176.157 176.600 0.037 0.000 1.046 101 E CA -0.853 55.587 56.400 0.066 0.000 0.857 101 E CB 0.813 30.518 29.700 0.008 0.000 1.055 101 E HN 0.280 nan 8.360 nan 0.000 0.409 102 R N 3.095 123.556 120.500 -0.064 0.000 2.254 102 R HA 0.208 4.549 4.340 0.002 0.000 0.318 102 R C -0.514 175.639 176.300 -0.245 0.000 1.031 102 R CA -0.058 55.812 56.100 -0.383 0.000 0.905 102 R CB 0.837 30.897 30.300 -0.401 0.000 1.050 102 R HN 0.647 nan 8.270 nan 0.000 0.456 103 T N -0.241 114.157 114.554 -0.260 0.000 2.870 103 T HA 0.325 4.676 4.350 0.002 0.000 0.277 103 T C 0.634 175.237 174.700 -0.161 0.000 1.000 103 T CA -0.707 61.307 62.100 -0.143 0.000 0.982 103 T CB 1.013 69.845 68.868 -0.059 0.000 1.249 103 T HN 0.491 nan 8.240 nan 0.000 0.589 104 E N 0.170 120.312 120.200 -0.097 0.000 2.204 104 E HA -0.029 4.322 4.350 0.002 0.000 0.194 104 E C 1.479 178.030 176.600 -0.082 0.000 0.989 104 E CA 0.912 57.261 56.400 -0.084 0.000 0.824 104 E CB 0.062 29.730 29.700 -0.054 0.000 0.756 104 E HN 0.473 nan 8.360 nan 0.000 0.477 105 K N 0.364 120.720 120.400 -0.073 0.000 2.391 105 K HA 0.105 4.426 4.320 0.002 0.000 0.197 105 K C 0.374 176.953 176.600 -0.035 0.000 1.087 105 K CA 0.169 56.426 56.287 -0.050 0.000 1.012 105 K CB 0.564 33.037 32.500 -0.046 0.000 0.925 105 K HN 0.206 nan 8.250 nan 0.000 0.547 106 N N -1.322 117.342 118.700 -0.060 0.000 3.261 106 N HA 0.258 4.999 4.740 0.002 0.000 0.248 106 N C -1.207 174.243 175.510 -0.101 0.000 1.498 106 N CA -0.733 52.329 53.050 0.020 0.000 0.884 106 N CB 0.211 38.781 38.487 0.138 0.000 1.428 106 N HN -0.243 nan 8.380 nan 0.000 0.517 107 F N -0.513 119.472 119.950 0.058 0.000 2.470 107 F HA 0.646 5.175 4.527 0.002 0.000 0.329 107 F C 0.582 176.381 175.800 -0.001 0.000 1.072 107 F CA -0.452 57.560 58.000 0.021 0.000 0.989 107 F CB 1.915 40.915 39.000 -0.000 0.000 1.193 107 F HN 0.482 nan 8.300 nan 0.000 0.481 108 K N 2.509 122.972 120.400 0.106 0.000 2.502 108 K HA 0.650 4.971 4.320 0.002 0.000 0.257 108 K C -1.791 174.714 176.600 -0.158 0.000 0.938 108 K CA -0.557 55.659 56.287 -0.117 0.000 0.819 108 K CB 1.925 34.334 32.500 -0.152 0.000 1.333 108 K HN 0.642 nan 8.250 nan 0.000 0.434 109 I N 4.299 124.703 120.570 -0.276 0.000 2.420 109 I HA 0.198 4.369 4.170 0.002 0.000 0.282 109 I C -0.511 175.456 176.117 -0.251 0.000 1.019 109 I CA -0.752 60.375 61.300 -0.289 0.000 1.130 109 I CB 1.345 39.058 38.000 -0.478 0.000 1.262 109 I HN 0.714 nan 8.210 nan 0.000 0.454 110 D N 4.515 124.816 120.400 -0.164 0.000 2.595 110 D HA 0.121 4.762 4.640 0.002 0.000 0.268 110 D C 0.943 177.220 176.300 -0.038 0.000 1.181 110 D CA -0.602 53.320 54.000 -0.129 0.000 1.085 110 D CB 0.404 41.136 40.800 -0.114 0.000 1.186 110 D HN 0.583 nan 8.370 nan 0.000 0.621 111 E N -0.626 119.555 120.200 -0.031 0.000 2.338 111 E HA -0.172 4.179 4.350 0.002 0.000 0.197 111 E C 1.299 177.939 176.600 0.068 0.000 1.007 111 E CA 1.283 57.692 56.400 0.015 0.000 0.849 111 E CB -0.268 29.424 29.700 -0.013 0.000 0.774 111 E HN 0.346 nan 8.360 nan 0.000 0.506 112 S N 0.031 115.759 115.700 0.047 0.000 2.501 112 S HA 0.038 4.508 4.470 0.002 0.000 0.220 112 S C 1.855 176.505 174.600 0.084 0.000 0.997 112 S CA 0.379 58.614 58.200 0.057 0.000 0.919 112 S CB 0.432 63.651 63.200 0.032 0.000 0.778 112 S HN 0.173 nan 8.310 nan 0.000 0.523 113 V N 0.104 120.074 119.914 0.095 0.000 3.085 113 V HA 0.126 4.247 4.120 0.002 0.000 0.245 113 V C 1.949 178.206 176.094 0.271 0.000 1.114 113 V CA 0.723 63.102 62.300 0.131 0.000 1.108 113 V CB -0.864 30.988 31.823 0.048 0.000 0.798 113 V HN 0.538 nan 8.190 nan 0.000 0.471 114 Y N 2.721 123.102 120.300 0.134 0.000 2.151 114 Y HA -0.185 4.366 4.550 0.001 0.000 0.284 114 Y C -0.338 175.758 175.900 0.327 0.000 1.166 114 Y CA 2.266 60.546 58.100 0.300 0.000 1.163 114 Y CB -1.292 37.247 38.460 0.131 0.000 0.974 114 Y HN 0.325 nan 8.280 nan 0.000 0.511 115 P HA -0.107 nan 4.420 nan 0.000 0.226 115 P C 1.127 178.435 177.300 0.013 0.000 1.153 115 P CA 1.132 64.287 63.100 0.093 0.000 0.777 115 P CB -0.013 31.763 31.700 0.127 0.000 0.794 116 L N -1.535 119.729 121.223 0.069 0.000 2.478 116 L HA 0.145 4.486 4.340 0.002 0.000 0.223 116 L C 1.622 178.436 176.870 -0.093 0.000 1.140 116 L CA 0.491 55.348 54.840 0.029 0.000 0.842 116 L CB -1.438 40.679 42.059 0.097 0.000 0.953 116 L HN -0.091 nan 8.230 nan 0.000 0.452 117 G N -0.520 108.102 108.800 -0.297 0.000 2.636 117 G HA2 0.380 4.341 3.960 0.002 0.000 0.246 117 G HA3 0.380 4.341 3.960 0.002 0.000 0.246 117 G C -0.355 174.263 174.900 -0.469 0.000 1.216 117 G CA -0.494 44.091 45.100 -0.859 0.000 0.854 117 G HN 0.010 nan 8.290 nan 0.000 0.572 118 L N 0.486 121.491 121.223 -0.364 0.000 2.325 118 L HA 0.344 4.685 4.340 0.002 0.000 0.279 118 L C 0.642 177.446 176.870 -0.111 0.000 1.054 118 L CA -0.571 54.170 54.840 -0.164 0.000 0.804 118 L CB 1.566 43.574 42.059 -0.084 0.000 1.200 118 L HN 0.570 nan 8.230 nan 0.000 0.436 119 E N 1.265 121.413 120.200 -0.086 0.000 2.371 119 E HA 0.054 4.405 4.350 0.002 0.000 0.257 119 E C 0.917 177.444 176.600 -0.122 0.000 1.134 119 E CA -0.218 56.163 56.400 -0.032 0.000 0.919 119 E CB 1.798 31.486 29.700 -0.019 0.000 1.025 119 E HN 0.531 nan 8.360 nan 0.000 0.438 120 I N 1.583 122.090 120.570 -0.104 0.000 2.264 120 I HA -0.283 3.888 4.170 0.002 0.000 0.248 120 I C 2.010 177.997 176.117 -0.217 0.000 1.111 120 I CA 1.479 62.596 61.300 -0.304 0.000 1.382 120 I CB 0.007 37.924 38.000 -0.138 0.000 1.060 120 I HN 0.626 nan 8.210 nan 0.000 0.418 121 A N 0.015 122.768 122.820 -0.112 0.000 1.972 121 A HA -0.225 4.096 4.320 0.002 0.000 0.219 121 A C 2.122 179.623 177.584 -0.138 0.000 1.169 121 A CA 1.749 53.725 52.037 -0.101 0.000 0.635 121 A CB -0.559 18.406 19.000 -0.057 0.000 0.810 121 A HN 0.584 nan 8.150 nan 0.000 0.446 122 E N -0.505 119.611 120.200 -0.141 0.000 2.158 122 E HA -0.056 4.295 4.350 0.002 0.000 0.191 122 E C 1.883 178.388 176.600 -0.157 0.000 0.982 122 E CA 0.911 57.232 56.400 -0.132 0.000 0.823 122 E CB -0.115 29.522 29.700 -0.104 0.000 0.766 122 E HN 0.420 nan 8.360 nan 0.000 0.468 123 V N 1.392 121.158 119.914 -0.247 0.000 2.358 123 V HA -0.231 3.890 4.120 0.002 0.000 0.246 123 V C 2.328 178.342 176.094 -0.134 0.000 1.047 123 V CA 1.846 63.970 62.300 -0.295 0.000 1.035 123 V CB -0.591 30.802 31.823 -0.716 0.000 0.658 123 V HN 0.296 nan 8.190 nan 0.000 0.452 124 A N -0.789 121.967 122.820 -0.107 0.000 1.930 124 A HA 0.314 4.635 4.320 0.002 0.000 0.217 124 A C 1.590 178.989 177.584 -0.308 0.000 1.175 124 A CA 1.522 53.453 52.037 -0.176 0.000 0.627 124 A CB -0.882 17.980 19.000 -0.230 0.000 0.815 124 A HN 1.267 nan 8.150 nan 0.000 0.443 125 G N -1.152 107.489 108.800 -0.264 0.000 2.782 125 G HA2 -0.171 3.789 3.960 0.002 0.000 0.228 125 G HA3 -0.171 3.789 3.960 0.002 0.000 0.228 125 G C -0.355 174.293 174.900 -0.419 0.000 1.372 125 G CA -0.041 44.893 45.100 -0.277 0.000 0.862 125 G HN 0.669 nan 8.290 nan 0.000 0.547 126 K N -0.839 119.353 120.400 -0.346 0.000 2.148 126 K HA 0.725 5.046 4.320 0.002 0.000 0.239 126 K C -0.239 176.069 176.600 -0.486 0.000 1.018 126 K CA -0.512 55.558 56.287 -0.361 0.000 0.923 126 K CB 0.715 33.127 32.500 -0.146 0.000 1.117 126 K HN 0.273 nan 8.250 nan 0.000 0.477 127 F N 0.000 119.912 119.950 -0.063 0.000 2.286 127 F HA 0.000 4.528 4.527 0.002 0.000 0.279 127 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 127 F CB 0.000 38.962 39.000 -0.064 0.000 1.145 127 F HN 0.000 nan 8.300 nan 0.000 0.574