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 2uyg_1_F DATA FIRST_RESID 1 DATA SEQUENCE MVLILNGPNL NLLGRREPEV YGRTTLEELE ALCEAWGAEL GLGVVFRQTN DATA SEQUENCE YEGQLIEWVQ QAHQEGFLAI VLNPGALTHY SYALLDAIRA QPLPVVEVHL DATA SEQUENCE TNLHAREEFR RHSVTAPACR GIVSGFGPLS YKLALVYLAE TL 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 0.000 176.498 176.300 0.330 0.000 1.140 1 M CA 0.000 55.376 55.300 0.126 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 2 V N 5.167 125.278 119.914 0.329 0.000 2.715 2 V HA 0.736 4.856 4.120 -0.000 0.000 0.310 2 V C -1.772 174.336 176.094 0.023 0.000 1.054 2 V CA -0.564 61.884 62.300 0.246 0.000 0.928 2 V CB 2.134 34.032 31.823 0.126 0.000 1.007 2 V HN 0.885 nan 8.190 nan 0.000 0.437 3 L N 6.293 127.287 121.223 -0.381 0.000 2.272 3 L HA 0.573 4.913 4.340 -0.000 0.000 0.289 3 L C -0.613 176.062 176.870 -0.326 0.000 1.032 3 L CA -0.603 53.820 54.840 -0.694 0.000 0.810 3 L CB 1.455 42.881 42.059 -1.055 0.000 1.205 3 L HN 0.649 nan 8.230 nan 0.000 0.422 4 I N 6.191 126.614 120.570 -0.246 0.000 2.328 4 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 4 I C -0.516 175.398 176.117 -0.338 0.000 1.012 4 I CA -0.424 60.779 61.300 -0.162 0.000 1.195 4 I CB 1.268 39.290 38.000 0.037 0.000 1.350 4 I HN 0.407 nan 8.210 nan 0.000 0.464 5 L N 6.749 127.829 121.223 -0.238 0.000 2.322 5 L HA 0.484 4.824 4.340 -0.000 0.000 0.281 5 L C -0.704 176.099 176.870 -0.112 0.000 1.014 5 L CA -0.578 54.148 54.840 -0.191 0.000 0.815 5 L CB 1.711 43.736 42.059 -0.056 0.000 1.247 5 L HN 0.568 nan 8.230 nan 0.000 0.421 6 N N 1.022 119.667 118.700 -0.092 0.000 2.296 6 N HA 0.584 5.324 4.740 -0.000 0.000 0.294 6 N C -0.033 175.504 175.510 0.045 0.000 1.033 6 N CA -0.479 52.556 53.050 -0.026 0.000 0.839 6 N CB 2.231 40.673 38.487 -0.074 0.000 1.395 6 N HN 0.689 nan 8.380 nan 0.000 0.479 7 G N 0.985 109.805 108.800 0.033 0.000 2.543 7 G HA2 0.446 4.406 3.960 -0.000 0.000 0.267 7 G HA3 0.446 4.406 3.960 -0.000 0.000 0.267 7 G C -2.545 172.373 174.900 0.030 0.000 1.406 7 G CA -1.227 43.888 45.100 0.026 0.000 1.048 7 G HN 0.287 nan 8.290 nan 0.000 0.548 8 P HA 0.116 nan 4.420 nan 0.000 0.269 8 P C -0.078 177.233 177.300 0.020 0.000 1.209 8 P CA 0.071 63.178 63.100 0.011 0.000 0.776 8 P CB 0.544 32.242 31.700 -0.003 0.000 0.876 9 N N -0.327 118.379 118.700 0.010 0.000 2.967 9 N HA -0.173 4.567 4.740 -0.000 0.000 0.218 9 N C 0.780 176.270 175.510 -0.034 0.000 0.870 9 N CA 1.008 54.054 53.050 -0.007 0.000 1.030 9 N CB -1.810 36.678 38.487 0.001 0.000 1.027 9 N HN 0.332 nan 8.380 nan 0.000 0.603 10 L N 1.845 123.062 121.223 -0.010 0.000 2.395 10 L HA -0.003 4.337 4.340 -0.000 0.000 0.218 10 L C 2.004 178.880 176.870 0.009 0.000 1.130 10 L CA 1.005 55.835 54.840 -0.018 0.000 0.826 10 L CB -0.348 41.730 42.059 0.032 0.000 0.941 10 L HN 0.293 nan 8.230 nan 0.000 0.451 11 N N 0.840 119.558 118.700 0.030 0.000 2.430 11 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 11 N C 1.344 176.861 175.510 0.012 0.000 1.032 11 N CA 1.298 54.372 53.050 0.041 0.000 0.893 11 N CB -0.332 38.186 38.487 0.053 0.000 0.957 11 N HN 0.416 nan 8.380 nan 0.000 0.442 12 L N -0.095 121.118 121.223 -0.016 0.000 2.667 12 L HA 0.248 4.588 4.340 -0.000 0.000 0.232 12 L C 0.002 176.845 176.870 -0.046 0.000 1.138 12 L CA -0.673 54.154 54.840 -0.023 0.000 0.921 12 L CB -0.052 41.996 42.059 -0.019 0.000 1.180 12 L HN -0.012 nan 8.230 nan 0.000 0.487 13 L N 1.131 122.313 121.223 -0.069 0.000 2.615 13 L HA 0.028 4.368 4.340 -0.000 0.000 0.284 13 L C 1.201 178.061 176.870 -0.017 0.000 1.237 13 L CA 1.770 56.571 54.840 -0.066 0.000 0.905 13 L CB 0.013 42.041 42.059 -0.051 0.000 1.149 13 L HN 0.358 nan 8.230 nan 0.000 0.499 14 G N 3.354 112.159 108.800 0.008 0.000 3.151 14 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.197 14 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.197 14 G C 1.093 176.014 174.900 0.034 0.000 1.682 14 G CA -0.157 44.956 45.100 0.020 0.000 1.205 14 G HN 0.424 nan 8.290 nan 0.000 0.510 15 R N 1.487 122.004 120.500 0.027 0.000 2.317 15 R HA 0.125 4.465 4.340 -0.000 0.000 0.208 15 R C 0.831 177.164 176.300 0.054 0.000 0.914 15 R CA 0.322 56.444 56.100 0.036 0.000 1.060 15 R CB 0.204 30.518 30.300 0.025 0.000 1.015 15 R HN 0.641 nan 8.270 nan 0.000 0.498 16 R N 1.380 121.921 120.500 0.068 0.000 2.296 16 R HA 0.275 4.615 4.340 -0.000 0.000 0.327 16 R C -0.818 175.618 176.300 0.226 0.000 1.137 16 R CA -0.393 55.782 56.100 0.126 0.000 1.020 16 R CB 0.740 31.100 30.300 0.101 0.000 1.110 16 R HN -0.206 nan 8.270 nan 0.000 0.499 17 E N 1.390 121.683 120.200 0.154 0.000 8.943 17 E HA -0.130 4.220 4.350 -0.000 0.000 0.507 17 E C -2.278 174.377 176.600 0.091 0.000 1.371 17 E CA 0.665 57.138 56.400 0.121 0.000 2.442 17 E CB -0.590 29.190 29.700 0.133 0.000 1.008 17 E HN 0.603 nan 8.360 nan 0.000 0.263 18 P HA 0.195 nan 4.420 nan 0.000 0.210 18 P C 0.808 178.131 177.300 0.038 0.000 1.112 18 P CA 0.491 63.621 63.100 0.051 0.000 0.927 18 P CB 0.223 31.943 31.700 0.033 0.000 0.796 19 E N 0.134 120.341 120.200 0.010 0.000 2.076 19 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 19 E C 2.124 178.691 176.600 -0.056 0.000 0.979 19 E CA 0.678 57.069 56.400 -0.015 0.000 0.807 19 E CB -0.365 29.321 29.700 -0.023 0.000 0.761 19 E HN -0.070 nan 8.360 nan 0.000 0.454 20 V N 0.378 120.229 119.914 -0.105 0.000 2.214 20 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 20 V C 2.073 177.974 176.094 -0.321 0.000 1.047 20 V CA 1.999 64.129 62.300 -0.284 0.000 0.998 20 V CB -0.681 30.891 31.823 -0.418 0.000 0.633 20 V HN 0.258 nan 8.190 nan 0.000 0.446 21 Y N -0.125 120.199 120.300 0.041 0.000 2.441 21 Y HA 0.486 5.035 4.550 -0.000 0.000 0.288 21 Y C 1.504 177.438 175.900 0.056 0.000 1.118 21 Y CA 0.705 58.839 58.100 0.057 0.000 1.215 21 Y CB -0.069 38.431 38.460 0.066 0.000 1.118 21 Y HN 0.460 nan 8.280 nan 0.000 0.547 22 G N 0.993 109.893 108.800 0.166 0.000 2.627 22 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.214 22 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.214 22 G C 0.400 175.367 174.900 0.111 0.000 1.331 22 G CA -0.165 45.005 45.100 0.116 0.000 0.891 22 G HN 0.348 nan 8.290 nan 0.000 0.539 23 R N -0.693 119.855 120.500 0.080 0.000 2.437 23 R HA 0.254 4.594 4.340 -0.000 0.000 0.257 23 R C 1.171 177.494 176.300 0.039 0.000 0.927 23 R CA 0.986 57.120 56.100 0.056 0.000 1.078 23 R CB -0.122 30.203 30.300 0.041 0.000 1.161 23 R HN 1.210 nan 8.270 nan 0.000 0.529 24 T N 1.393 115.974 114.554 0.044 0.000 2.870 24 T HA 0.116 4.466 4.350 -0.000 0.000 0.300 24 T C 0.568 175.267 174.700 -0.003 0.000 0.989 24 T CA -0.079 62.029 62.100 0.012 0.000 1.139 24 T CB 1.239 70.113 68.868 0.010 0.000 0.920 24 T HN 0.329 nan 8.240 nan 0.000 0.537 25 T N 2.636 117.172 114.554 -0.030 0.000 2.816 25 T HA 0.314 4.664 4.350 -0.000 0.000 0.282 25 T C 1.338 176.004 174.700 -0.058 0.000 0.993 25 T CA -0.857 61.222 62.100 -0.034 0.000 0.994 25 T CB 0.867 69.713 68.868 -0.036 0.000 1.025 25 T HN 0.504 nan 8.240 nan 0.000 0.529 26 L N 0.693 121.897 121.223 -0.031 0.000 1.989 26 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 26 L C 2.792 179.580 176.870 -0.136 0.000 1.071 26 L CA 1.935 56.770 54.840 -0.010 0.000 0.749 26 L CB -1.044 41.061 42.059 0.077 0.000 0.890 26 L HN 0.864 nan 8.230 nan 0.000 0.431 27 E N -0.368 119.762 120.200 -0.116 0.000 2.065 27 E HA -0.319 4.031 4.350 -0.000 0.000 0.201 27 E C 2.047 178.500 176.600 -0.246 0.000 1.016 27 E CA 2.242 58.539 56.400 -0.172 0.000 0.818 27 E CB -0.179 29.459 29.700 -0.104 0.000 0.749 27 E HN 0.664 nan 8.360 nan 0.000 0.453 28 E N 0.581 120.663 120.200 -0.195 0.000 2.150 28 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 28 E C 2.265 178.687 176.600 -0.297 0.000 0.985 28 E CA 0.336 56.608 56.400 -0.213 0.000 0.814 28 E CB -0.060 29.554 29.700 -0.143 0.000 0.752 28 E HN 0.215 nan 8.360 nan 0.000 0.466 29 L N 1.350 122.392 121.223 -0.301 0.000 2.012 29 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 29 L C 2.500 178.990 176.870 -0.634 0.000 1.073 29 L CA 1.864 56.474 54.840 -0.384 0.000 0.748 29 L CB -0.337 41.551 42.059 -0.285 0.000 0.891 29 L HN 0.240 nan 8.230 nan 0.000 0.431 30 E N -0.210 119.408 120.200 -0.970 0.000 2.072 30 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 30 E C 2.094 178.334 176.600 -0.599 0.000 0.985 30 E CA 1.041 56.697 56.400 -1.240 0.000 0.801 30 E CB -0.433 28.373 29.700 -1.489 0.000 0.750 30 E HN 0.467 nan 8.360 nan 0.000 0.452 31 A N 1.745 124.287 122.820 -0.463 0.000 1.917 31 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 31 A C 2.264 179.589 177.584 -0.432 0.000 1.182 31 A CA 1.374 53.202 52.037 -0.349 0.000 0.633 31 A CB -0.612 18.228 19.000 -0.267 0.000 0.819 31 A HN 0.219 nan 8.150 nan 0.000 0.448 32 L N -0.356 120.524 121.223 -0.572 0.000 2.042 32 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 32 L C 2.759 179.004 176.870 -1.043 0.000 1.076 32 L CA 1.567 55.811 54.840 -0.993 0.000 0.749 32 L CB -1.604 39.738 42.059 -1.196 0.000 0.893 32 L HN 0.548 nan 8.230 nan 0.000 0.432 33 C N -0.390 118.596 119.300 -0.523 0.000 2.429 33 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 33 C C 2.767 177.741 174.990 -0.027 0.000 1.262 33 C CA 0.865 59.852 59.018 -0.052 0.000 1.733 33 C CB -0.759 27.045 27.740 0.107 0.000 2.010 33 C HN 0.637 nan 8.230 nan 0.000 0.483 34 E N 1.950 122.067 120.200 -0.139 0.000 2.038 34 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 34 E C 2.194 178.753 176.600 -0.068 0.000 1.000 34 E CA 1.958 58.309 56.400 -0.081 0.000 0.803 34 E CB -0.445 29.183 29.700 -0.121 0.000 0.750 34 E HN 0.528 nan 8.360 nan 0.000 0.448 35 A N 0.944 123.663 122.820 -0.168 0.000 1.908 35 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 35 A C 1.966 179.563 177.584 0.022 0.000 1.181 35 A CA 1.414 53.374 52.037 -0.127 0.000 0.627 35 A CB -1.101 17.752 19.000 -0.246 0.000 0.818 35 A HN 0.533 nan 8.150 nan 0.000 0.445 36 W N -0.318 120.985 121.300 0.005 0.000 2.467 36 W HA 0.076 4.736 4.660 0.000 0.000 0.275 36 W C 2.407 178.941 176.519 0.025 0.000 1.239 36 W CA 0.363 57.719 57.345 0.019 0.000 1.266 36 W CB -1.362 28.119 29.460 0.034 0.000 1.112 36 W HN 0.420 nan 8.180 nan 0.000 0.576 37 G N 0.511 109.452 108.800 0.235 0.000 2.414 37 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.215 37 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.215 37 G C 1.799 176.762 174.900 0.105 0.000 1.188 37 G CA 1.802 46.995 45.100 0.155 0.000 0.783 37 G HN 0.181 nan 8.290 nan 0.000 0.537 38 A N 1.881 124.748 122.820 0.079 0.000 1.859 38 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 38 A C 2.214 179.833 177.584 0.058 0.000 1.198 38 A CA 2.332 54.400 52.037 0.051 0.000 0.629 38 A CB -0.776 18.241 19.000 0.028 0.000 0.830 38 A HN 0.575 nan 8.150 nan 0.000 0.446 39 E N -0.407 119.840 120.200 0.078 0.000 2.033 39 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 39 E C 1.715 178.349 176.600 0.056 0.000 1.011 39 E CA 1.514 57.955 56.400 0.069 0.000 0.815 39 E CB -0.679 29.076 29.700 0.093 0.000 0.755 39 E HN 0.451 nan 8.360 nan 0.000 0.451 40 L N 0.877 122.141 121.223 0.068 0.000 2.633 40 L HA 0.116 4.456 4.340 -0.000 0.000 0.235 40 L C 1.054 177.948 176.870 0.040 0.000 1.163 40 L CA 1.586 56.455 54.840 0.049 0.000 0.859 40 L CB -0.557 41.536 42.059 0.057 0.000 0.973 40 L HN 0.437 nan 8.230 nan 0.000 0.451 41 G N -0.334 108.491 108.800 0.042 0.000 2.171 41 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.238 41 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.238 41 G C -0.369 174.552 174.900 0.035 0.000 1.039 41 G CA 0.309 45.427 45.100 0.031 0.000 0.759 41 G HN 0.282 nan 8.290 nan 0.000 0.501 42 L N 0.983 122.237 121.223 0.052 0.000 2.376 42 L HA 0.729 5.069 4.340 -0.000 0.000 0.275 42 L C 0.904 177.820 176.870 0.076 0.000 0.987 42 L CA -0.210 54.667 54.840 0.063 0.000 0.828 42 L CB 1.519 43.622 42.059 0.073 0.000 1.249 42 L HN 0.398 nan 8.230 nan 0.000 0.409 43 G N 3.215 112.057 108.800 0.071 0.000 2.398 43 G HA2 0.476 4.436 3.960 -0.000 0.000 0.246 43 G HA3 0.476 4.436 3.960 -0.000 0.000 0.246 43 G C -0.604 174.376 174.900 0.134 0.000 1.289 43 G CA 0.091 45.240 45.100 0.082 0.000 0.869 43 G HN 0.792 nan 8.290 nan 0.000 0.543 44 V N 1.044 121.040 119.914 0.137 0.000 2.638 44 V HA 0.770 4.890 4.120 -0.000 0.000 0.306 44 V C -0.381 175.814 176.094 0.168 0.000 1.052 44 V CA -1.106 61.293 62.300 0.164 0.000 0.885 44 V CB 1.356 33.270 31.823 0.151 0.000 0.999 44 V HN 0.970 nan 8.190 nan 0.000 0.424 45 V N 6.244 126.266 119.914 0.181 0.000 2.513 45 V HA 0.785 4.905 4.120 -0.000 0.000 0.299 45 V C -1.216 174.900 176.094 0.038 0.000 1.035 45 V CA -0.644 61.725 62.300 0.115 0.000 0.889 45 V CB 1.633 33.560 31.823 0.174 0.000 0.988 45 V HN 1.030 nan 8.190 nan 0.000 0.440 46 F N 7.203 127.086 119.950 -0.113 0.000 2.467 46 F HA 0.796 5.323 4.527 0.000 0.000 0.336 46 F C 0.076 175.769 175.800 -0.179 0.000 1.123 46 F CA -0.428 57.500 58.000 -0.120 0.000 0.964 46 F CB 1.180 40.134 39.000 -0.076 0.000 1.136 46 F HN 0.570 nan 8.300 nan 0.000 0.447 47 R N 3.858 123.992 120.500 -0.610 0.000 2.808 47 R HA 0.497 4.837 4.340 -0.000 0.000 0.272 47 R C -1.584 174.498 176.300 -0.362 0.000 0.995 47 R CA -1.203 54.598 56.100 -0.499 0.000 0.917 47 R CB 2.388 32.080 30.300 -1.015 0.000 1.217 47 R HN 0.538 nan 8.270 nan 0.000 0.471 48 Q N 1.174 120.979 119.800 0.007 0.000 2.340 48 Q HA 0.383 4.723 4.340 -0.000 0.000 0.276 48 Q C -1.774 174.437 176.000 0.350 0.000 1.048 48 Q CA -0.274 55.622 55.803 0.155 0.000 0.832 48 Q CB 2.977 31.774 28.738 0.098 0.000 1.373 48 Q HN 0.691 nan 8.270 nan 0.000 0.409 49 T N 1.716 116.429 114.554 0.264 0.000 2.900 49 T HA 0.436 4.786 4.350 -0.000 0.000 0.303 49 T C -0.097 174.659 174.700 0.093 0.000 1.142 49 T CA -0.421 61.776 62.100 0.161 0.000 1.007 49 T CB 0.909 69.750 68.868 -0.045 0.000 1.156 49 T HN 0.582 nan 8.240 nan 0.000 0.490 50 N N 1.638 120.393 118.700 0.093 0.000 2.461 50 N HA 0.098 4.838 4.740 -0.000 0.000 0.188 50 N C -0.791 174.648 175.510 -0.118 0.000 1.134 50 N CA 0.433 53.467 53.050 -0.028 0.000 0.878 50 N CB 0.078 38.506 38.487 -0.099 0.000 0.972 50 N HN 0.568 nan 8.380 nan 0.000 0.456 51 Y N 0.636 120.878 120.300 -0.096 0.000 2.335 51 Y HA 0.151 4.701 4.550 -0.000 0.000 0.338 51 Y C 1.569 177.380 175.900 -0.149 0.000 0.977 51 Y CA -0.775 57.256 58.100 -0.115 0.000 1.114 51 Y CB 1.825 40.196 38.460 -0.147 0.000 1.182 51 Y HN -0.068 nan 8.280 nan 0.000 0.463 52 E N 2.611 122.817 120.200 0.010 0.000 2.058 52 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 52 E C 2.070 178.632 176.600 -0.063 0.000 0.997 52 E CA 1.572 57.941 56.400 -0.052 0.000 0.801 52 E CB -0.111 29.556 29.700 -0.055 0.000 0.746 52 E HN 1.066 nan 8.360 nan 0.000 0.450 53 G N 0.462 109.244 108.800 -0.031 0.000 2.422 53 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 53 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 53 G C 1.528 176.316 174.900 -0.186 0.000 1.146 53 G CA 0.999 46.053 45.100 -0.077 0.000 0.769 53 G HN 0.268 nan 8.290 nan 0.000 0.547 54 Q N -0.044 119.590 119.800 -0.277 0.000 2.123 54 Q HA 0.153 4.493 4.340 -0.000 0.000 0.199 54 Q C 2.352 177.922 176.000 -0.718 0.000 0.966 54 Q CA 0.795 56.238 55.803 -0.599 0.000 0.845 54 Q CB -0.448 27.862 28.738 -0.712 0.000 0.907 54 Q HN 0.450 nan 8.270 nan 0.000 0.439 55 L N -0.336 120.657 121.223 -0.384 0.000 2.056 55 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 55 L C 2.115 178.945 176.870 -0.066 0.000 1.078 55 L CA 1.020 55.767 54.840 -0.156 0.000 0.749 55 L CB -0.212 41.810 42.059 -0.062 0.000 0.901 55 L HN 0.350 nan 8.230 nan 0.000 0.433 56 I N -0.275 120.236 120.570 -0.099 0.000 2.226 56 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 56 I C 2.428 178.529 176.117 -0.027 0.000 1.100 56 I CA 1.342 62.614 61.300 -0.047 0.000 1.374 56 I CB -0.256 37.714 38.000 -0.051 0.000 1.057 56 I HN 0.313 nan 8.210 nan 0.000 0.413 57 E N -0.022 120.120 120.200 -0.097 0.000 2.077 57 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 57 E C 2.065 178.716 176.600 0.086 0.000 0.989 57 E CA 1.230 57.600 56.400 -0.049 0.000 0.800 57 E CB -0.227 29.397 29.700 -0.126 0.000 0.746 57 E HN 0.546 nan 8.360 nan 0.000 0.452 58 W N 0.984 122.267 121.300 -0.029 0.000 2.363 58 W HA -0.115 4.545 4.660 -0.000 0.000 0.296 58 W C 2.430 178.923 176.519 -0.043 0.000 1.212 58 W CA 1.063 58.383 57.345 -0.042 0.000 1.260 58 W CB -1.016 28.403 29.460 -0.068 0.000 1.131 58 W HN 0.037 nan 8.180 nan 0.000 0.530 59 V N -0.202 119.818 119.914 0.177 0.000 2.591 59 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 59 V C 1.915 178.074 176.094 0.108 0.000 1.053 59 V CA 1.735 64.098 62.300 0.105 0.000 1.068 59 V CB -0.453 31.406 31.823 0.060 0.000 0.689 59 V HN 0.128 nan 8.190 nan 0.000 0.462 60 Q N -0.117 119.745 119.800 0.102 0.000 2.135 60 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 60 Q C 2.253 178.321 176.000 0.113 0.000 0.981 60 Q CA 2.392 58.260 55.803 0.108 0.000 0.856 60 Q CB -0.103 28.680 28.738 0.075 0.000 0.902 60 Q HN 0.685 nan 8.270 nan 0.000 0.425 61 Q N -1.234 118.618 119.800 0.087 0.000 2.356 61 Q HA 0.173 4.513 4.340 -0.000 0.000 0.205 61 Q C 1.513 177.513 176.000 0.000 0.000 0.901 61 Q CA 0.423 56.238 55.803 0.019 0.000 0.938 61 Q CB 0.375 29.163 28.738 0.084 0.000 1.081 61 Q HN 0.358 nan 8.270 nan 0.000 0.517 62 A N 0.277 123.147 122.820 0.083 0.000 1.883 62 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 62 A C 1.744 179.426 177.584 0.164 0.000 1.186 62 A CA 2.057 54.198 52.037 0.172 0.000 0.624 62 A CB -0.971 18.091 19.000 0.104 0.000 0.822 62 A HN 0.713 nan 8.150 nan 0.000 0.444 63 H N -1.238 117.921 119.070 0.147 0.000 2.290 63 H HA -0.142 4.414 4.556 0.000 0.000 0.298 63 H C 1.974 177.349 175.328 0.078 0.000 1.087 63 H CA 1.829 57.941 56.048 0.107 0.000 1.291 63 H CB -0.701 29.105 29.762 0.073 0.000 1.369 63 H HN 0.512 nan 8.280 nan 0.000 0.492 64 Q N 0.376 119.628 119.800 -0.914 0.000 2.112 64 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 64 Q C 2.068 177.970 176.000 -0.163 0.000 0.987 64 Q CA 2.067 57.603 55.803 -0.445 0.000 0.858 64 Q CB -0.089 28.396 28.738 -0.422 0.000 0.905 64 Q HN 0.740 nan 8.270 nan 0.000 0.420 65 E N -1.656 118.480 120.200 -0.106 0.000 2.478 65 E HA -0.049 4.301 4.350 -0.000 0.000 0.198 65 E C 0.924 177.410 176.600 -0.191 0.000 1.046 65 E CA 0.405 56.757 56.400 -0.081 0.000 0.870 65 E CB 0.240 29.957 29.700 0.028 0.000 0.818 65 E HN 0.576 nan 8.360 nan 0.000 0.527 66 G N 0.272 108.991 108.800 -0.135 0.000 2.201 66 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.212 66 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.212 66 G C 0.061 174.847 174.900 -0.191 0.000 0.994 66 G CA -0.423 44.577 45.100 -0.167 0.000 0.644 66 G HN 0.137 nan 8.290 nan 0.000 0.508 67 F N 0.022 119.971 119.950 -0.001 0.000 2.539 67 F HA 0.470 4.997 4.527 0.000 0.000 0.340 67 F C 1.679 177.498 175.800 0.032 0.000 1.185 67 F CA 0.595 58.601 58.000 0.009 0.000 1.333 67 F CB 0.763 39.763 39.000 0.000 0.000 1.152 67 F HN 0.048 nan 8.300 nan 0.000 0.602 68 L N 0.908 122.271 121.223 0.233 0.000 2.609 68 L HA 0.576 4.916 4.340 -0.000 0.000 0.230 68 L C 0.194 177.143 176.870 0.132 0.000 1.087 68 L CA 0.419 55.346 54.840 0.144 0.000 0.874 68 L CB 0.138 42.255 42.059 0.096 0.000 1.114 68 L HN 0.635 nan 8.230 nan 0.000 0.488 69 A N 0.114 123.021 122.820 0.146 0.000 2.605 69 A HA 0.611 4.931 4.320 -0.000 0.000 0.294 69 A C -1.448 176.165 177.584 0.047 0.000 1.062 69 A CA -0.514 51.580 52.037 0.094 0.000 0.682 69 A CB 0.989 20.042 19.000 0.089 0.000 1.278 69 A HN 0.066 nan 8.150 nan 0.000 0.410 70 I N 1.461 122.040 120.570 0.015 0.000 2.406 70 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 70 I C -0.733 175.361 176.117 -0.038 0.000 0.999 70 I CA -1.028 60.242 61.300 -0.050 0.000 1.124 70 I CB 1.890 39.861 38.000 -0.049 0.000 1.289 70 I HN 0.326 nan 8.210 nan 0.000 0.441 71 V N 7.068 126.947 119.914 -0.057 0.000 2.394 71 V HA 0.387 4.507 4.120 -0.000 0.000 0.282 71 V C -0.408 175.618 176.094 -0.113 0.000 1.031 71 V CA -0.538 61.722 62.300 -0.067 0.000 0.881 71 V CB 1.783 33.598 31.823 -0.013 0.000 0.982 71 V HN 0.430 nan 8.190 nan 0.000 0.451 72 L N 5.475 126.602 121.223 -0.160 0.000 2.406 72 L HA 0.627 4.967 4.340 -0.000 0.000 0.272 72 L C -0.648 176.081 176.870 -0.235 0.000 0.980 72 L CA -0.112 54.635 54.840 -0.155 0.000 0.831 72 L CB 1.834 43.825 42.059 -0.113 0.000 1.253 72 L HN 0.557 nan 8.230 nan 0.000 0.406 73 N N 6.268 124.856 118.700 -0.188 0.000 2.609 73 N HA 0.491 5.231 4.740 -0.000 0.000 0.234 73 N C -2.258 173.206 175.510 -0.075 0.000 1.001 73 N CA -2.226 50.715 53.050 -0.181 0.000 0.926 73 N CB 1.734 40.188 38.487 -0.055 0.000 1.130 73 N HN 0.388 nan 8.380 nan 0.000 0.510 74 P HA 0.162 nan 4.420 nan 0.000 0.245 74 P C 0.745 178.028 177.300 -0.029 0.000 1.212 74 P CA 0.269 63.330 63.100 -0.065 0.000 0.774 74 P CB -0.047 31.586 31.700 -0.111 0.000 0.999 75 G N 0.942 109.770 108.800 0.045 0.000 2.564 75 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.273 75 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.273 75 G C 1.213 176.146 174.900 0.054 0.000 1.242 75 G CA 0.193 45.347 45.100 0.090 0.000 0.951 75 G HN 0.313 nan 8.290 nan 0.000 0.564 76 A N -0.801 122.087 122.820 0.114 0.000 2.076 76 A HA 0.140 4.460 4.320 -0.000 0.000 0.220 76 A C 2.627 180.215 177.584 0.006 0.000 1.160 76 A CA 2.201 54.352 52.037 0.191 0.000 0.653 76 A CB -0.398 18.808 19.000 0.344 0.000 0.801 76 A HN 1.051 nan 8.150 nan 0.000 0.455 77 L N -0.335 120.775 121.223 -0.189 0.000 2.187 77 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 77 L C 2.921 179.495 176.870 -0.493 0.000 1.100 77 L CA 1.657 56.161 54.840 -0.558 0.000 0.765 77 L CB -0.949 40.862 42.059 -0.414 0.000 0.904 77 L HN 0.649 nan 8.230 nan 0.000 0.437 78 T N -1.961 112.350 114.554 -0.404 0.000 2.778 78 T HA -0.252 4.098 4.350 -0.000 0.000 0.269 78 T C 1.579 176.025 174.700 -0.423 0.000 1.050 78 T CA 1.499 63.352 62.100 -0.411 0.000 1.137 78 T CB -0.354 68.374 68.868 -0.233 0.000 0.860 78 T HN 0.467 nan 8.240 nan 0.000 0.468 79 H N -0.570 118.553 119.070 0.089 0.000 2.551 79 H HA 0.239 4.795 4.556 -0.000 0.000 0.271 79 H C 0.926 176.414 175.328 0.267 0.000 0.984 79 H CA 0.737 56.918 56.048 0.221 0.000 1.164 79 H CB -0.107 29.942 29.762 0.480 0.000 1.437 79 H HN 0.870 nan 8.280 nan 0.000 0.550 80 Y N -2.698 117.547 120.300 -0.092 0.000 2.617 80 Y HA 0.333 4.883 4.550 -0.000 0.000 0.280 80 Y C 0.541 176.269 175.900 -0.287 0.000 1.005 80 Y CA -0.404 57.598 58.100 -0.163 0.000 1.194 80 Y CB 0.192 38.643 38.460 -0.014 0.000 1.405 80 Y HN -0.060 nan 8.280 nan 0.000 0.580 81 S N 1.535 116.918 115.700 -0.529 0.000 2.701 81 S HA 0.205 4.675 4.470 -0.000 0.000 0.317 81 S C 0.265 174.723 174.600 -0.236 0.000 1.149 81 S CA -0.436 57.535 58.200 -0.382 0.000 1.052 81 S CB -0.624 62.324 63.200 -0.419 0.000 1.257 81 S HN 0.469 nan 8.310 nan 0.000 0.532 82 Y N 2.855 123.133 120.300 -0.036 0.000 2.421 82 Y HA -0.057 4.493 4.550 0.000 0.000 0.292 82 Y C 2.454 178.336 175.900 -0.029 0.000 1.136 82 Y CA 0.844 58.931 58.100 -0.023 0.000 1.255 82 Y CB -0.130 38.334 38.460 0.007 0.000 0.991 82 Y HN 0.803 nan 8.280 nan 0.000 0.552 83 A N 0.012 122.894 122.820 0.103 0.000 1.930 83 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 83 A C 2.189 179.780 177.584 0.011 0.000 1.175 83 A CA 1.092 53.158 52.037 0.048 0.000 0.627 83 A CB -0.803 18.211 19.000 0.024 0.000 0.815 83 A HN 0.508 nan 8.150 nan 0.000 0.443 84 L N -0.498 120.705 121.223 -0.032 0.000 2.093 84 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 84 L C 2.473 179.329 176.870 -0.023 0.000 1.085 84 L CA 1.260 56.071 54.840 -0.048 0.000 0.755 84 L CB -0.267 41.730 42.059 -0.103 0.000 0.904 84 L HN 0.504 nan 8.230 nan 0.000 0.435 85 L N -0.293 120.927 121.223 -0.005 0.000 2.012 85 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 85 L C 2.059 178.952 176.870 0.038 0.000 1.073 85 L CA 2.022 56.878 54.840 0.026 0.000 0.748 85 L CB -0.538 41.577 42.059 0.094 0.000 0.891 85 L HN 0.318 nan 8.230 nan 0.000 0.431 86 D N 0.037 120.468 120.400 0.051 0.000 2.178 86 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 86 D C 2.197 178.514 176.300 0.028 0.000 0.974 86 D CA 1.246 55.269 54.000 0.038 0.000 0.841 86 D CB 0.071 40.894 40.800 0.038 0.000 0.953 86 D HN 0.455 nan 8.370 nan 0.000 0.478 87 A N 1.081 123.915 122.820 0.023 0.000 1.865 87 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 87 A C 2.287 179.889 177.584 0.031 0.000 1.191 87 A CA 1.635 53.688 52.037 0.025 0.000 0.623 87 A CB -0.852 18.158 19.000 0.016 0.000 0.826 87 A HN 0.344 nan 8.150 nan 0.000 0.444 88 I N -1.299 119.283 120.570 0.021 0.000 2.264 88 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 88 I C 2.052 178.183 176.117 0.024 0.000 1.111 88 I CA 1.764 63.077 61.300 0.021 0.000 1.382 88 I CB -0.238 37.765 38.000 0.006 0.000 1.060 88 I HN 0.144 nan 8.210 nan 0.000 0.418 89 R N 0.992 121.505 120.500 0.022 0.000 2.235 89 R HA 0.120 4.460 4.340 -0.000 0.000 0.213 89 R C 1.872 178.183 176.300 0.018 0.000 1.059 89 R CA 0.973 57.085 56.100 0.019 0.000 0.997 89 R CB -0.407 29.904 30.300 0.019 0.000 0.884 89 R HN 0.574 nan 8.270 nan 0.000 0.462 90 A N 1.138 123.973 122.820 0.025 0.000 2.275 90 A HA -0.004 4.316 4.320 -0.000 0.000 0.212 90 A C 0.340 177.940 177.584 0.026 0.000 1.201 90 A CA -0.030 52.021 52.037 0.024 0.000 0.843 90 A CB 0.131 19.150 19.000 0.032 0.000 0.873 90 A HN 0.257 nan 8.150 nan 0.000 0.492 91 Q N -1.568 118.250 119.800 0.030 0.000 2.421 91 Q HA 0.589 4.929 4.340 -0.000 0.000 0.280 91 Q C -2.723 173.280 176.000 0.005 0.000 1.085 91 Q CA -1.586 54.238 55.803 0.036 0.000 0.807 91 Q CB 1.418 30.237 28.738 0.134 0.000 1.405 91 Q HN -0.000 nan 8.270 nan 0.000 0.419 92 P HA 0.128 nan 4.420 nan 0.000 0.245 92 P C -0.275 177.039 177.300 0.022 0.000 1.203 92 P CA 0.162 63.242 63.100 -0.032 0.000 0.792 92 P CB 0.600 32.241 31.700 -0.099 0.000 0.997 93 L N 2.835 124.096 121.223 0.064 0.000 2.456 93 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 93 L C -1.857 175.049 176.870 0.060 0.000 1.189 93 L CA -1.987 52.901 54.840 0.079 0.000 0.846 93 L CB -0.437 41.691 42.059 0.114 0.000 1.111 93 L HN -0.092 nan 8.230 nan 0.000 0.475 94 P HA 0.103 nan 4.420 nan 0.000 0.271 94 P C -0.853 176.481 177.300 0.057 0.000 1.216 94 P CA -0.103 63.036 63.100 0.066 0.000 0.776 94 P CB 1.134 32.892 31.700 0.097 0.000 0.881 95 V N 3.869 123.804 119.914 0.034 0.000 2.540 95 V HA 0.300 4.420 4.120 -0.000 0.000 0.302 95 V C 0.155 176.239 176.094 -0.017 0.000 1.035 95 V CA -0.761 61.542 62.300 0.006 0.000 0.873 95 V CB 2.285 34.104 31.823 -0.007 0.000 0.992 95 V HN 0.247 nan 8.190 nan 0.000 0.428 96 V N 3.747 123.640 119.914 -0.034 0.000 2.384 96 V HA 0.416 4.536 4.120 -0.000 0.000 0.287 96 V C 0.032 176.051 176.094 -0.125 0.000 1.020 96 V CA -0.579 61.677 62.300 -0.074 0.000 0.850 96 V CB 1.597 33.387 31.823 -0.055 0.000 0.987 96 V HN 0.986 nan 8.190 nan 0.000 0.436 97 E N 3.770 123.886 120.200 -0.140 0.000 2.301 97 E HA 0.637 4.987 4.350 -0.000 0.000 0.275 97 E C -1.435 174.995 176.600 -0.284 0.000 1.030 97 E CA -0.309 55.964 56.400 -0.212 0.000 0.852 97 E CB 1.821 31.435 29.700 -0.143 0.000 1.060 97 E HN 0.462 nan 8.360 nan 0.000 0.401 98 V N 4.585 124.209 119.914 -0.483 0.000 2.925 98 V HA 0.395 4.515 4.120 -0.000 0.000 0.311 98 V C -1.171 174.494 176.094 -0.716 0.000 1.104 98 V CA -0.708 61.293 62.300 -0.499 0.000 0.954 98 V CB 2.280 33.712 31.823 -0.652 0.000 1.022 98 V HN 0.747 nan 8.190 nan 0.000 0.427 99 H N 4.313 123.350 119.070 -0.055 0.000 2.954 99 H HA 0.419 4.975 4.556 -0.000 0.000 0.361 99 H C 0.311 175.719 175.328 0.133 0.000 1.122 99 H CA -0.536 55.543 56.048 0.051 0.000 1.217 99 H CB 2.274 32.062 29.762 0.043 0.000 1.776 99 H HN 0.429 nan 8.280 nan 0.000 0.533 100 L N 1.048 122.494 121.223 0.372 0.000 2.017 100 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 100 L C 1.410 178.404 176.870 0.208 0.000 1.073 100 L CA 1.630 56.683 54.840 0.355 0.000 0.745 100 L CB -0.180 42.144 42.059 0.442 0.000 0.894 100 L HN 0.601 nan 8.230 nan 0.000 0.432 101 T N -3.613 111.034 114.554 0.155 0.000 2.948 101 T HA 0.234 4.584 4.350 -0.000 0.000 0.285 101 T C 0.006 174.674 174.700 -0.053 0.000 1.019 101 T CA -0.862 61.230 62.100 -0.014 0.000 1.013 101 T CB 1.375 70.166 68.868 -0.127 0.000 1.117 101 T HN -0.058 nan 8.240 nan 0.000 0.533 102 N N 1.274 119.904 118.700 -0.117 0.000 2.415 102 N HA 0.122 4.862 4.740 -0.000 0.000 0.250 102 N C 1.111 176.530 175.510 -0.152 0.000 1.127 102 N CA -0.557 52.425 53.050 -0.114 0.000 0.945 102 N CB -0.416 38.004 38.487 -0.112 0.000 1.196 102 N HN 0.670 nan 8.380 nan 0.000 0.499 103 L N 2.594 123.671 121.223 -0.243 0.000 2.351 103 L HA -0.184 4.156 4.340 -0.000 0.000 0.220 103 L C 0.663 177.242 176.870 -0.485 0.000 1.127 103 L CA 1.101 55.689 54.840 -0.421 0.000 0.786 103 L CB -0.413 41.313 42.059 -0.555 0.000 0.914 103 L HN 0.623 nan 8.230 nan 0.000 0.443 104 H N -1.253 117.730 119.070 -0.144 0.000 2.539 104 H HA 0.234 4.790 4.556 -0.000 0.000 0.269 104 H C 1.512 176.766 175.328 -0.123 0.000 0.980 104 H CA 0.530 56.503 56.048 -0.125 0.000 1.152 104 H CB 0.331 30.038 29.762 -0.092 0.000 1.407 104 H HN 0.251 nan 8.280 nan 0.000 0.564 105 A N 0.138 122.925 122.820 -0.055 0.000 2.538 105 A HA 0.312 4.632 4.320 -0.000 0.000 0.269 105 A C 1.000 178.511 177.584 -0.121 0.000 1.231 105 A CA -0.296 51.697 52.037 -0.074 0.000 0.948 105 A CB 0.364 19.321 19.000 -0.071 0.000 1.110 105 A HN 0.152 nan 8.150 nan 0.000 0.529 106 R N -0.199 120.196 120.500 -0.175 0.000 3.234 106 R HA 0.477 4.817 4.340 -0.000 0.000 0.223 106 R C -0.721 175.426 176.300 -0.255 0.000 1.644 106 R CA -1.006 54.964 56.100 -0.216 0.000 1.009 106 R CB 0.016 30.155 30.300 -0.268 0.000 1.959 106 R HN 0.190 nan 8.270 nan 0.000 0.534 107 E N 1.677 121.671 120.200 -0.343 0.000 2.467 107 E HA -0.146 4.204 4.350 -0.000 0.000 0.264 107 E C 0.624 176.951 176.600 -0.455 0.000 1.020 107 E CA 0.419 56.586 56.400 -0.389 0.000 0.945 107 E CB 0.375 29.739 29.700 -0.560 0.000 0.942 107 E HN 0.535 nan 8.360 nan 0.000 0.449 108 E N 1.864 121.912 120.200 -0.253 0.000 2.118 108 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 108 E C 1.480 177.934 176.600 -0.243 0.000 0.992 108 E CA 1.363 57.651 56.400 -0.188 0.000 0.804 108 E CB -0.181 29.473 29.700 -0.076 0.000 0.741 108 E HN 0.675 nan 8.360 nan 0.000 0.458 109 F N 0.091 119.923 119.950 -0.198 0.000 2.293 109 F HA 0.056 4.583 4.527 -0.000 0.000 0.300 109 F C 1.928 177.491 175.800 -0.395 0.000 1.086 109 F CA 0.621 58.465 58.000 -0.259 0.000 1.375 109 F CB -0.407 38.472 39.000 -0.202 0.000 1.045 109 F HN -0.163 nan 8.300 nan 0.000 0.516 110 R N 0.681 120.516 120.500 -1.108 0.000 2.237 110 R HA 0.033 4.373 4.340 -0.000 0.000 0.219 110 R C 2.057 178.012 176.300 -0.575 0.000 1.080 110 R CA 0.760 56.188 56.100 -1.120 0.000 0.995 110 R CB -0.292 29.450 30.300 -0.931 0.000 0.875 110 R HN 0.382 nan 8.270 nan 0.000 0.462 111 R N 0.479 120.757 120.500 -0.370 0.000 2.280 111 R HA -0.058 4.282 4.340 -0.000 0.000 0.207 111 R C 0.517 176.824 176.300 0.011 0.000 1.043 111 R CA 0.609 56.569 56.100 -0.234 0.000 1.006 111 R CB -0.206 30.056 30.300 -0.064 0.000 0.885 111 R HN 0.296 nan 8.270 nan 0.000 0.467 112 H N -0.466 118.583 119.070 -0.034 0.000 2.511 112 H HA 0.330 4.886 4.556 -0.000 0.000 0.328 112 H C -1.389 174.027 175.328 0.148 0.000 1.044 112 H CA -1.006 55.083 56.048 0.068 0.000 1.212 112 H CB 1.619 31.425 29.762 0.074 0.000 1.428 112 H HN -0.197 nan 8.280 nan 0.000 0.483 113 S N 3.623 119.305 115.700 -0.029 0.000 2.437 113 S HA 0.278 4.748 4.470 -0.000 0.000 0.305 113 S C 1.226 175.689 174.600 -0.228 0.000 1.109 113 S CA -0.248 57.897 58.200 -0.093 0.000 1.099 113 S CB 0.480 63.686 63.200 0.010 0.000 1.004 113 S HN 0.641 nan 8.310 nan 0.000 0.475 114 V N 3.206 122.922 119.914 -0.330 0.000 3.406 114 V HA 0.106 4.226 4.120 -0.000 0.000 0.263 114 V C 1.607 177.615 176.094 -0.143 0.000 1.172 114 V CA 1.472 63.599 62.300 -0.288 0.000 1.140 114 V CB -1.116 30.341 31.823 -0.610 0.000 0.784 114 V HN 0.925 nan 8.190 nan 0.000 0.467 115 T N -1.792 112.685 114.554 -0.129 0.000 3.044 115 T HA 0.307 4.657 4.350 -0.000 0.000 0.255 115 T C 2.044 176.723 174.700 -0.035 0.000 1.073 115 T CA 0.969 63.026 62.100 -0.072 0.000 1.125 115 T CB -0.082 68.735 68.868 -0.086 0.000 0.908 115 T HN 0.673 nan 8.240 nan 0.000 0.480 116 A N 3.001 125.806 122.820 -0.025 0.000 1.940 116 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 116 A C 0.296 177.881 177.584 0.001 0.000 1.176 116 A CA 1.093 53.128 52.037 -0.003 0.000 0.631 116 A CB -1.683 17.331 19.000 0.024 0.000 0.814 116 A HN 0.445 nan 8.150 nan 0.000 0.446 117 P HA -0.083 nan 4.420 nan 0.000 0.221 117 P C 1.062 178.368 177.300 0.011 0.000 1.145 117 P CA 1.668 64.777 63.100 0.015 0.000 0.795 117 P CB -0.026 31.691 31.700 0.028 0.000 0.775 118 A N -2.519 120.305 122.820 0.007 0.000 2.308 118 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 118 A C 0.809 178.393 177.584 -0.001 0.000 1.216 118 A CA -0.007 52.034 52.037 0.007 0.000 0.864 118 A CB -0.634 18.373 19.000 0.012 0.000 0.902 118 A HN 0.162 nan 8.150 nan 0.000 0.499 119 C N -1.020 118.274 119.300 -0.010 0.000 2.351 119 C HA 0.432 4.892 4.460 -0.000 0.000 0.359 119 C C 1.917 176.891 174.990 -0.027 0.000 1.193 119 C CA -0.759 58.245 59.018 -0.022 0.000 2.270 119 C CB 1.027 28.745 27.740 -0.038 0.000 2.369 119 C HN 0.570 nan 8.230 nan 0.000 0.553 120 R N 0.639 121.119 120.500 -0.034 0.000 2.075 120 R HA 0.133 4.473 4.340 -0.000 0.000 0.232 120 R C 0.816 177.047 176.300 -0.115 0.000 1.126 120 R CA 1.171 57.240 56.100 -0.053 0.000 0.963 120 R CB -0.577 29.694 30.300 -0.048 0.000 0.858 120 R HN 0.989 nan 8.270 nan 0.000 0.435 121 G N -1.155 107.561 108.800 -0.139 0.000 2.600 121 G HA2 0.501 4.461 3.960 -0.000 0.000 0.293 121 G HA3 0.501 4.461 3.960 -0.000 0.000 0.293 121 G C -1.648 173.189 174.900 -0.105 0.000 1.408 121 G CA -0.540 44.471 45.100 -0.149 0.000 0.782 121 G HN 0.127 nan 8.290 nan 0.000 0.482 122 I N -0.407 120.124 120.570 -0.065 0.000 2.769 122 I HA 0.784 4.954 4.170 -0.000 0.000 0.298 122 I C -1.371 174.758 176.117 0.021 0.000 1.128 122 I CA -1.310 59.977 61.300 -0.021 0.000 1.031 122 I CB 2.265 40.290 38.000 0.042 0.000 1.235 122 I HN 0.684 nan 8.210 nan 0.000 0.423 123 V N 6.128 126.070 119.914 0.048 0.000 2.525 123 V HA 0.868 4.988 4.120 -0.000 0.000 0.299 123 V C -1.028 175.189 176.094 0.205 0.000 1.034 123 V CA 0.315 62.712 62.300 0.162 0.000 0.863 123 V CB 1.656 33.548 31.823 0.115 0.000 0.999 123 V HN 0.910 nan 8.190 nan 0.000 0.423 124 S N 3.582 119.402 115.700 0.201 0.000 2.541 124 S HA 0.913 5.383 4.470 -0.000 0.000 0.271 124 S C 0.386 174.789 174.600 -0.328 0.000 1.133 124 S CA 0.070 58.312 58.200 0.070 0.000 0.876 124 S CB 1.507 64.800 63.200 0.155 0.000 1.105 124 S HN 2.554 nan 8.310 nan 0.000 0.470 125 G N 0.481 109.106 108.800 -0.291 0.000 2.211 125 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.201 125 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.201 125 G C 0.008 174.667 174.900 -0.402 0.000 0.997 125 G CA -0.037 44.820 45.100 -0.405 0.000 0.652 125 G HN 0.835 nan 8.290 nan 0.000 0.500 126 F N 2.207 122.209 119.950 0.087 0.000 2.660 126 F HA 0.478 5.005 4.527 -0.000 0.000 0.297 126 F C 1.920 177.794 175.800 0.123 0.000 1.132 126 F CA 0.499 58.547 58.000 0.080 0.000 1.372 126 F CB 0.136 39.166 39.000 0.051 0.000 1.003 126 F HN 0.660 nan 8.300 nan 0.000 0.524 127 G N 1.691 110.643 108.800 0.253 0.000 2.574 127 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.282 127 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.282 127 G C -1.621 173.490 174.900 0.352 0.000 1.257 127 G CA -0.138 45.123 45.100 0.268 0.000 0.956 127 G HN 0.230 nan 8.290 nan 0.000 0.560 128 P HA -0.006 nan 4.420 nan 0.000 0.217 128 P C 2.173 179.759 177.300 0.477 0.000 1.148 128 P CA 1.424 64.768 63.100 0.407 0.000 0.828 128 P CB -0.116 31.805 31.700 0.368 0.000 0.783 129 L N -1.417 119.986 121.223 0.300 0.000 2.265 129 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 129 L C 2.244 179.137 176.870 0.037 0.000 1.117 129 L CA 1.054 55.907 54.840 0.021 0.000 0.782 129 L CB -0.920 41.131 42.059 -0.013 0.000 0.914 129 L HN 0.011 nan 8.230 nan 0.000 0.441 130 S N -0.773 115.096 115.700 0.282 0.000 2.365 130 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 130 S C 1.851 176.521 174.600 0.117 0.000 1.039 130 S CA 1.519 59.863 58.200 0.240 0.000 1.033 130 S CB -0.437 62.927 63.200 0.273 0.000 0.887 130 S HN 0.363 nan 8.310 nan 0.000 0.447 131 Y N 1.691 122.060 120.300 0.116 0.000 2.224 131 Y HA -0.048 4.502 4.550 0.000 0.000 0.289 131 Y C 2.458 178.380 175.900 0.038 0.000 1.146 131 Y CA 0.929 59.115 58.100 0.143 0.000 1.182 131 Y CB -0.332 38.311 38.460 0.306 0.000 0.983 131 Y HN 0.133 nan 8.280 nan 0.000 0.524 132 K N 0.699 121.057 120.400 -0.070 0.000 2.057 132 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 132 K C 1.794 178.230 176.600 -0.272 0.000 1.049 132 K CA 1.385 57.392 56.287 -0.467 0.000 0.931 132 K CB -0.382 31.260 32.500 -1.430 0.000 0.714 132 K HN 0.352 nan 8.250 nan 0.000 0.440 133 L N 0.152 121.237 121.223 -0.230 0.000 2.093 133 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 133 L C 2.676 179.511 176.870 -0.058 0.000 1.085 133 L CA 1.082 55.819 54.840 -0.171 0.000 0.755 133 L CB -0.785 41.136 42.059 -0.231 0.000 0.904 133 L HN 0.152 nan 8.230 nan 0.000 0.435 134 A N 0.883 123.685 122.820 -0.030 0.000 1.908 134 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 134 A C 2.319 179.960 177.584 0.095 0.000 1.181 134 A CA 1.599 53.655 52.037 0.031 0.000 0.627 134 A CB -0.755 18.237 19.000 -0.013 0.000 0.818 134 A HN 0.375 nan 8.150 nan 0.000 0.445 135 L N -0.639 120.629 121.223 0.074 0.000 2.083 135 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 135 L C 2.614 179.512 176.870 0.047 0.000 1.083 135 L CA 1.349 56.242 54.840 0.088 0.000 0.752 135 L CB -0.530 41.609 42.059 0.133 0.000 0.899 135 L HN 0.398 nan 8.230 nan 0.000 0.433 136 V N -1.201 118.716 119.914 0.005 0.000 2.548 136 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 136 V C 2.314 178.417 176.094 0.016 0.000 1.055 136 V CA 1.430 63.722 62.300 -0.012 0.000 1.065 136 V CB -0.482 31.305 31.823 -0.060 0.000 0.681 136 V HN 0.507 nan 8.190 nan 0.000 0.462 137 Y N 0.176 120.448 120.300 -0.046 0.000 2.181 137 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 137 Y C 2.149 178.041 175.900 -0.013 0.000 1.146 137 Y CA 2.233 60.314 58.100 -0.032 0.000 1.164 137 Y CB -0.215 38.225 38.460 -0.034 0.000 0.982 137 Y HN 0.279 nan 8.280 nan 0.000 0.515 138 L N 0.100 121.247 121.223 -0.127 0.000 2.179 138 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 138 L C 2.631 179.409 176.870 -0.154 0.000 1.096 138 L CA 1.648 56.386 54.840 -0.169 0.000 0.779 138 L CB -1.854 40.235 42.059 0.049 0.000 0.922 138 L HN 0.397 nan 8.230 nan 0.000 0.443 139 A N -0.663 122.105 122.820 -0.086 0.000 1.902 139 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 139 A C 2.306 179.830 177.584 -0.099 0.000 1.181 139 A CA 1.787 53.789 52.037 -0.059 0.000 0.623 139 A CB -0.493 18.494 19.000 -0.021 0.000 0.818 139 A HN 0.460 nan 8.150 nan 0.000 0.443 140 E N -0.497 119.614 120.200 -0.148 0.000 2.268 140 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 140 E C -0.003 176.471 176.600 -0.209 0.000 0.995 140 E CA 1.118 57.421 56.400 -0.161 0.000 0.836 140 E CB 0.023 29.629 29.700 -0.157 0.000 0.763 140 E HN 0.598 nan 8.360 nan 0.000 0.491 141 T N -0.265 114.097 114.554 -0.321 0.000 2.925 141 T HA 0.709 5.059 4.350 -0.000 0.000 0.285 141 T C -0.030 174.571 174.700 -0.164 0.000 1.021 141 T CA -0.114 61.805 62.100 -0.302 0.000 1.042 141 T CB 1.607 70.135 68.868 -0.566 0.000 1.037 141 T HN 0.175 nan 8.240 nan 0.000 0.481 142 L N 0.000 121.161 121.223 -0.104 0.000 2.949 142 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 142 L CA 0.000 nan 54.840 nan 0.000 0.813 142 L CB 0.000 nan 42.059 nan 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502