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 1nz4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDEFKHLK DATA SEQUENCE TEAEMKASED LKEHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.842 174.900 -0.096 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 L N 1.037 122.168 121.223 -0.152 0.000 2.342 2 L HA 0.705 5.049 4.340 0.006 0.000 0.271 2 L C 1.095 177.878 176.870 -0.145 0.000 1.008 2 L CA -0.608 54.014 54.840 -0.364 0.000 0.818 2 L CB 2.023 43.412 42.059 -1.117 0.000 1.296 2 L HN 0.860 nan 8.230 nan 0.000 0.427 3 S N -0.060 115.570 115.700 -0.117 0.000 2.624 3 S HA 0.112 4.586 4.470 0.006 0.000 0.263 3 S C 0.706 175.372 174.600 0.110 0.000 1.287 3 S CA -0.122 58.087 58.200 0.015 0.000 0.990 3 S CB 0.761 63.959 63.200 -0.004 0.000 0.950 3 S HN 0.739 nan 8.310 nan 0.000 0.561 4 D N 1.312 121.815 120.400 0.171 0.000 2.144 4 D HA 0.051 4.695 4.640 0.006 0.000 0.200 4 D C 2.080 178.483 176.300 0.172 0.000 0.978 4 D CA 1.602 55.743 54.000 0.235 0.000 0.833 4 D CB -0.717 40.174 40.800 0.152 0.000 0.961 4 D HN 0.742 nan 8.370 nan 0.000 0.470 5 G N -0.030 108.824 108.800 0.089 0.000 2.422 5 G HA2 -0.264 3.700 3.960 0.006 0.000 0.218 5 G HA3 -0.264 3.700 3.960 0.006 0.000 0.218 5 G C 1.468 176.391 174.900 0.038 0.000 1.146 5 G CA 0.639 45.774 45.100 0.057 0.000 0.769 5 G HN 0.309 nan 8.290 nan 0.000 0.547 6 E N -0.424 119.763 120.200 -0.021 0.000 2.072 6 E HA -0.115 4.239 4.350 0.006 0.000 0.191 6 E C 2.198 178.745 176.600 -0.087 0.000 0.985 6 E CA 0.678 57.009 56.400 -0.114 0.000 0.801 6 E CB -0.210 29.335 29.700 -0.258 0.000 0.750 6 E HN 0.702 nan 8.360 nan 0.000 0.452 7 W N 1.265 122.570 121.300 0.008 0.000 2.342 7 W HA -0.200 4.465 4.660 0.008 0.000 0.297 7 W C 2.494 179.021 176.519 0.013 0.000 1.213 7 W CA 0.365 57.713 57.345 0.004 0.000 1.251 7 W CB 0.041 29.498 29.460 -0.004 0.000 1.136 7 W HN 0.071 nan 8.180 nan 0.000 0.526 8 Q N 0.044 119.991 119.800 0.246 0.000 2.119 8 Q HA -0.172 4.172 4.340 0.006 0.000 0.201 8 Q C 2.065 178.139 176.000 0.123 0.000 0.972 8 Q CA 1.326 57.221 55.803 0.154 0.000 0.847 8 Q CB -0.926 27.879 28.738 0.112 0.000 0.903 8 Q HN 0.442 nan 8.270 nan 0.000 0.433 9 Q N -0.217 119.640 119.800 0.096 0.000 2.079 9 Q HA -0.071 4.273 4.340 0.006 0.000 0.200 9 Q C 2.211 178.278 176.000 0.113 0.000 0.974 9 Q CA 1.243 57.094 55.803 0.081 0.000 0.840 9 Q CB -0.126 28.642 28.738 0.049 0.000 0.898 9 Q HN 0.253 nan 8.270 nan 0.000 0.430 10 V N 1.645 121.637 119.914 0.129 0.000 2.287 10 V HA -0.276 3.848 4.120 0.006 0.000 0.248 10 V C 2.398 178.614 176.094 0.203 0.000 1.053 10 V CA 1.666 64.066 62.300 0.167 0.000 1.027 10 V CB -0.674 31.265 31.823 0.194 0.000 0.646 10 V HN 0.302 nan 8.190 nan 0.000 0.447 11 L N 0.087 121.431 121.223 0.202 0.000 2.141 11 L HA -0.142 4.201 4.340 0.006 0.000 0.209 11 L C 2.397 179.362 176.870 0.159 0.000 1.094 11 L CA 1.791 56.743 54.840 0.187 0.000 0.763 11 L CB -0.756 41.386 42.059 0.139 0.000 0.908 11 L HN 0.448 nan 8.230 nan 0.000 0.437 12 N N 0.150 118.918 118.700 0.114 0.000 2.120 12 N HA -0.196 4.548 4.740 0.006 0.000 0.188 12 N C 1.821 177.354 175.510 0.038 0.000 1.024 12 N CA 1.343 54.432 53.050 0.065 0.000 0.852 12 N CB -0.075 38.444 38.487 0.053 0.000 1.003 12 N HN 0.126 nan 8.380 nan 0.000 0.424 13 V N -0.139 119.813 119.914 0.062 0.000 2.427 13 V HA -0.105 4.018 4.120 0.006 0.000 0.248 13 V C 1.773 177.830 176.094 -0.063 0.000 1.051 13 V CA 1.347 63.636 62.300 -0.019 0.000 1.048 13 V CB -0.708 31.130 31.823 0.025 0.000 0.666 13 V HN 0.543 nan 8.190 nan 0.000 0.456 14 W N 1.023 122.253 121.300 -0.116 0.000 2.392 14 W HA -0.075 4.588 4.660 0.005 0.000 0.279 14 W C 1.986 178.414 176.519 -0.152 0.000 1.225 14 W CA 1.353 58.615 57.345 -0.138 0.000 1.233 14 W CB -0.485 28.927 29.460 -0.081 0.000 1.122 14 W HN 0.451 nan 8.180 nan 0.000 0.561 15 G N 0.885 109.631 108.800 -0.091 0.000 2.442 15 G HA2 -0.302 3.661 3.960 0.006 0.000 0.219 15 G HA3 -0.302 3.661 3.960 0.006 0.000 0.219 15 G C 1.590 176.333 174.900 -0.261 0.000 1.141 15 G CA 0.943 45.959 45.100 -0.139 0.000 0.763 15 G HN 0.238 nan 8.290 nan 0.000 0.554 16 K N -0.132 120.071 120.400 -0.329 0.000 2.057 16 K HA -0.007 4.317 4.320 0.006 0.000 0.207 16 K C 2.598 178.901 176.600 -0.496 0.000 1.049 16 K CA 1.033 57.082 56.287 -0.397 0.000 0.931 16 K CB -0.218 31.922 32.500 -0.600 0.000 0.714 16 K HN 0.226 nan 8.250 nan 0.000 0.440 17 V N 1.789 121.213 119.914 -0.817 0.000 2.295 17 V HA -0.236 3.888 4.120 0.006 0.000 0.246 17 V C 1.860 177.466 176.094 -0.814 0.000 1.049 17 V CA 1.782 63.311 62.300 -1.285 0.000 1.024 17 V CB -0.459 30.367 31.823 -1.661 0.000 0.648 17 V HN 0.332 nan 8.190 nan 0.000 0.447 18 E N 0.337 120.134 120.200 -0.672 0.000 2.267 18 E HA -0.204 4.150 4.350 0.006 0.000 0.197 18 E C 2.250 178.732 176.600 -0.197 0.000 0.998 18 E CA 1.050 57.238 56.400 -0.353 0.000 0.830 18 E CB -0.320 29.241 29.700 -0.231 0.000 0.751 18 E HN 0.626 nan 8.360 nan 0.000 0.491 19 A N 1.341 124.056 122.820 -0.175 0.000 1.978 19 A HA -0.178 4.145 4.320 0.006 0.000 0.220 19 A C 1.033 178.602 177.584 -0.026 0.000 1.170 19 A CA 1.511 53.508 52.037 -0.067 0.000 0.636 19 A CB 0.160 19.148 19.000 -0.021 0.000 0.810 19 A HN 0.190 nan 8.150 nan 0.000 0.448 20 D N -2.000 118.391 120.400 -0.015 0.000 2.474 20 D HA 0.278 4.922 4.640 0.006 0.000 0.234 20 D C 0.462 176.798 176.300 0.060 0.000 1.323 20 D CA -0.430 53.591 54.000 0.035 0.000 0.915 20 D CB -0.331 40.505 40.800 0.059 0.000 1.487 20 D HN 0.135 nan 8.370 nan 0.000 0.524 21 I N 1.237 121.787 120.570 -0.034 0.000 2.315 21 I HA -0.123 4.050 4.170 0.006 0.000 0.248 21 I C 2.419 178.537 176.117 0.002 0.000 1.117 21 I CA 1.138 62.401 61.300 -0.062 0.000 1.404 21 I CB -0.152 37.807 38.000 -0.069 0.000 1.071 21 I HN 0.370 nan 8.210 nan 0.000 0.419 22 A N 1.288 124.110 122.820 0.003 0.000 1.898 22 A HA -0.082 4.242 4.320 0.006 0.000 0.216 22 A C 2.473 180.046 177.584 -0.018 0.000 1.181 22 A CA 1.798 53.831 52.037 -0.005 0.000 0.620 22 A CB -1.420 17.577 19.000 -0.006 0.000 0.819 22 A HN 0.439 nan 8.150 nan 0.000 0.442 23 G N -1.060 107.725 108.800 -0.024 0.000 2.440 23 G HA2 -0.267 3.697 3.960 0.006 0.000 0.218 23 G HA3 -0.267 3.697 3.960 0.006 0.000 0.218 23 G C 1.392 176.213 174.900 -0.132 0.000 1.154 23 G CA 1.420 46.468 45.100 -0.087 0.000 0.767 23 G HN 0.687 nan 8.290 nan 0.000 0.552 24 H N 0.125 119.128 119.070 -0.111 0.000 2.326 24 H HA 0.048 4.608 4.556 0.006 0.000 0.301 24 H C 2.853 178.117 175.328 -0.107 0.000 1.081 24 H CA 1.368 57.342 56.048 -0.124 0.000 1.334 24 H CB -0.457 29.201 29.762 -0.172 0.000 1.385 24 H HN 0.347 nan 8.280 nan 0.000 0.504 25 G N 0.554 109.370 108.800 0.028 0.000 2.446 25 G HA2 -0.359 3.605 3.960 0.006 0.000 0.217 25 G HA3 -0.359 3.605 3.960 0.006 0.000 0.217 25 G C 1.527 176.385 174.900 -0.069 0.000 1.168 25 G CA 1.217 46.306 45.100 -0.020 0.000 0.771 25 G HN 0.604 nan 8.290 nan 0.000 0.551 26 Q N -0.055 119.697 119.800 -0.080 0.000 2.084 26 Q HA -0.059 4.284 4.340 0.006 0.000 0.202 26 Q C 2.143 178.069 176.000 -0.123 0.000 0.978 26 Q CA 1.550 57.287 55.803 -0.111 0.000 0.844 26 Q CB -0.409 28.269 28.738 -0.099 0.000 0.898 26 Q HN 0.403 nan 8.270 nan 0.000 0.426 27 E N 0.953 121.089 120.200 -0.108 0.000 2.085 27 E HA -0.144 4.210 4.350 0.006 0.000 0.194 27 E C 2.313 178.860 176.600 -0.088 0.000 0.994 27 E CA 1.484 57.825 56.400 -0.098 0.000 0.801 27 E CB -0.209 29.427 29.700 -0.106 0.000 0.743 27 E HN 0.290 nan 8.360 nan 0.000 0.453 28 V N 1.915 121.780 119.914 -0.082 0.000 2.295 28 V HA -0.237 3.887 4.120 0.006 0.000 0.246 28 V C 2.546 178.525 176.094 -0.192 0.000 1.049 28 V CA 1.397 63.649 62.300 -0.080 0.000 1.024 28 V CB -0.543 31.259 31.823 -0.036 0.000 0.648 28 V HN 0.196 nan 8.190 nan 0.000 0.447 29 L N -0.713 120.337 121.223 -0.288 0.000 2.017 29 L HA -0.175 4.169 4.340 0.006 0.000 0.208 29 L C 2.406 178.914 176.870 -0.605 0.000 1.073 29 L CA 1.714 56.170 54.840 -0.640 0.000 0.745 29 L CB -0.535 41.149 42.059 -0.626 0.000 0.894 29 L HN 0.268 nan 8.230 nan 0.000 0.432 30 I N -0.418 119.981 120.570 -0.284 0.000 2.208 30 I HA -0.298 3.876 4.170 0.006 0.000 0.245 30 I C 2.835 178.887 176.117 -0.108 0.000 1.097 30 I CA 0.892 62.113 61.300 -0.130 0.000 1.363 30 I CB -0.325 37.624 38.000 -0.085 0.000 1.051 30 I HN 0.261 nan 8.210 nan 0.000 0.413 31 R N 1.527 121.954 120.500 -0.123 0.000 2.091 31 R HA -0.193 4.151 4.340 0.006 0.000 0.238 31 R C 2.089 178.345 176.300 -0.073 0.000 1.136 31 R CA 1.739 57.775 56.100 -0.107 0.000 0.959 31 R CB -1.175 29.069 30.300 -0.094 0.000 0.856 31 R HN 0.305 nan 8.270 nan 0.000 0.437 32 L N -0.192 120.968 121.223 -0.105 0.000 1.994 32 L HA -0.084 4.259 4.340 0.006 0.000 0.208 32 L C 1.986 178.930 176.870 0.122 0.000 1.071 32 L CA 1.854 56.681 54.840 -0.022 0.000 0.745 32 L CB -0.722 41.227 42.059 -0.182 0.000 0.892 32 L HN 0.100 nan 8.230 nan 0.000 0.431 33 F N -0.242 119.699 119.950 -0.015 0.000 2.293 33 F HA -0.084 4.447 4.527 0.005 0.000 0.300 33 F C 2.648 178.410 175.800 -0.063 0.000 1.086 33 F CA 1.295 59.273 58.000 -0.037 0.000 1.375 33 F CB -1.869 37.083 39.000 -0.081 0.000 1.045 33 F HN 0.364 nan 8.300 nan 0.000 0.516 34 T N -3.396 111.214 114.554 0.094 0.000 3.009 34 T HA 0.139 4.493 4.350 0.006 0.000 0.258 34 T C 2.318 176.955 174.700 -0.104 0.000 1.063 34 T CA 0.906 62.998 62.100 -0.013 0.000 1.139 34 T CB -0.753 68.096 68.868 -0.033 0.000 0.890 34 T HN 0.204 nan 8.240 nan 0.000 0.471 35 G N 0.514 109.222 108.800 -0.154 0.000 2.430 35 G HA2 0.009 3.973 3.960 0.006 0.000 0.216 35 G HA3 0.009 3.973 3.960 0.006 0.000 0.216 35 G C 0.676 175.112 174.900 -0.774 0.000 1.146 35 G CA 0.131 44.993 45.100 -0.396 0.000 0.793 35 G HN 0.679 nan 8.290 nan 0.000 0.537 36 H N -0.170 118.799 119.070 -0.168 0.000 2.488 36 H HA 0.201 4.759 4.556 0.004 0.000 0.237 36 H C -2.004 173.294 175.328 -0.051 0.000 1.395 36 H CA -1.350 54.580 56.048 -0.197 0.000 1.491 36 H CB 1.911 31.431 29.762 -0.403 0.000 1.567 36 H HN 0.114 nan 8.280 nan 0.000 0.508 37 P HA -0.235 nan 4.420 nan 0.000 0.218 37 P C 1.811 179.143 177.300 0.053 0.000 1.146 37 P CA 1.237 64.357 63.100 0.033 0.000 0.813 37 P CB 0.404 32.104 31.700 -0.001 0.000 0.778 38 E N -0.080 120.163 120.200 0.072 0.000 2.160 38 E HA -0.202 4.151 4.350 0.006 0.000 0.195 38 E C 1.578 178.219 176.600 0.069 0.000 0.991 38 E CA 2.205 58.665 56.400 0.100 0.000 0.810 38 E CB -1.842 27.961 29.700 0.171 0.000 0.742 38 E HN 0.344 nan 8.360 nan 0.000 0.466 39 T N -0.475 114.082 114.554 0.004 0.000 2.915 39 T HA -0.095 4.259 4.350 0.006 0.000 0.269 39 T C 1.992 176.864 174.700 0.287 0.000 1.071 39 T CA 0.958 63.094 62.100 0.061 0.000 1.132 39 T CB -0.367 68.571 68.868 0.118 0.000 0.878 39 T HN 0.117 nan 8.240 nan 0.000 0.479 40 L N 1.261 122.534 121.223 0.085 0.000 2.083 40 L HA 0.045 4.388 4.340 0.006 0.000 0.209 40 L C 2.473 179.361 176.870 0.030 0.000 1.083 40 L CA 1.708 56.410 54.840 -0.230 0.000 0.752 40 L CB -0.817 41.002 42.059 -0.401 0.000 0.899 40 L HN 0.089 nan 8.230 nan 0.000 0.433 41 E N 0.043 120.288 120.200 0.074 0.000 2.209 41 E HA -0.187 4.167 4.350 0.006 0.000 0.196 41 E C 1.934 178.599 176.600 0.109 0.000 0.993 41 E CA 0.732 57.185 56.400 0.087 0.000 0.819 41 E CB -0.148 29.610 29.700 0.097 0.000 0.745 41 E HN 0.455 nan 8.360 nan 0.000 0.477 42 K N -0.279 120.215 120.400 0.157 0.000 2.504 42 K HA -0.006 4.318 4.320 0.006 0.000 0.195 42 K C 0.063 176.550 176.600 -0.188 0.000 1.036 42 K CA 0.152 56.448 56.287 0.015 0.000 0.984 42 K CB -0.065 32.446 32.500 0.018 0.000 0.788 42 K HN 0.090 nan 8.250 nan 0.000 0.488 43 F N 0.903 120.840 119.950 -0.022 0.000 2.332 43 F HA 0.126 4.656 4.527 0.005 0.000 0.368 43 F C 1.043 176.745 175.800 -0.163 0.000 1.110 43 F CA -0.799 57.129 58.000 -0.121 0.000 1.087 43 F CB 1.293 40.256 39.000 -0.062 0.000 1.235 43 F HN -0.160 nan 8.300 nan 0.000 0.470 44 D N 1.407 121.766 120.400 -0.069 0.000 2.144 44 D HA -0.146 4.498 4.640 0.006 0.000 0.199 44 D C 1.540 177.784 176.300 -0.093 0.000 0.984 44 D CA 1.475 55.437 54.000 -0.063 0.000 0.834 44 D CB 0.163 40.917 40.800 -0.076 0.000 0.955 44 D HN 0.608 nan 8.370 nan 0.000 0.465 45 E N -1.354 118.712 120.200 -0.223 0.000 2.502 45 E HA -0.001 4.352 4.350 0.006 0.000 0.194 45 E C 0.331 176.836 176.600 -0.159 0.000 1.062 45 E CA 0.282 56.518 56.400 -0.274 0.000 0.867 45 E CB 0.226 29.615 29.700 -0.518 0.000 0.888 45 E HN 0.322 nan 8.360 nan 0.000 0.510 46 F N -0.423 119.596 119.950 0.115 0.000 2.856 46 F HA 0.168 4.698 4.527 0.006 0.000 0.338 46 F C 1.430 177.128 175.800 -0.170 0.000 1.100 46 F CA -0.526 57.427 58.000 -0.078 0.000 1.150 46 F CB 0.053 38.920 39.000 -0.221 0.000 1.101 46 F HN -0.110 nan 8.300 nan 0.000 0.548 47 K N 0.982 121.468 120.400 0.143 0.000 2.442 47 K HA -0.184 4.140 4.320 0.006 0.000 0.199 47 K C 1.327 177.965 176.600 0.062 0.000 1.044 47 K CA 1.882 58.199 56.287 0.050 0.000 0.941 47 K CB -0.789 31.750 32.500 0.065 0.000 0.759 47 K HN 0.425 nan 8.250 nan 0.000 0.472 48 H N 0.709 119.786 119.070 0.012 0.000 2.539 48 H HA 0.137 4.696 4.556 0.006 0.000 0.267 48 H C 0.303 175.633 175.328 0.003 0.000 0.982 48 H CA -0.114 55.939 56.048 0.008 0.000 1.146 48 H CB -0.247 29.526 29.762 0.017 0.000 1.382 48 H HN 0.149 nan 8.280 nan 0.000 0.577 49 L N 1.984 122.988 121.223 -0.364 0.000 2.475 49 L HA 0.260 4.603 4.340 0.006 0.000 0.253 49 L C 0.876 177.644 176.870 -0.169 0.000 1.137 49 L CA -0.245 54.422 54.840 -0.289 0.000 1.058 49 L CB 0.763 42.602 42.059 -0.368 0.000 1.382 49 L HN -0.008 nan 8.230 nan 0.000 0.416 50 K N 0.165 120.506 120.400 -0.099 0.000 2.418 50 K HA 0.034 4.358 4.320 0.006 0.000 0.195 50 K C 0.844 177.414 176.600 -0.050 0.000 1.035 50 K CA 0.429 56.676 56.287 -0.067 0.000 1.003 50 K CB 0.241 32.719 32.500 -0.036 0.000 0.793 50 K HN 0.593 nan 8.250 nan 0.000 0.494 51 T N -3.244 111.280 114.554 -0.049 0.000 2.924 51 T HA 0.199 4.552 4.350 0.006 0.000 0.291 51 T C 0.875 175.553 174.700 -0.037 0.000 1.045 51 T CA -0.943 61.135 62.100 -0.036 0.000 1.015 51 T CB 2.344 71.194 68.868 -0.029 0.000 1.103 51 T HN 0.028 nan 8.240 nan 0.000 0.496 52 E N 0.880 121.062 120.200 -0.031 0.000 2.086 52 E HA -0.228 4.126 4.350 0.006 0.000 0.200 52 E C 2.274 178.850 176.600 -0.039 0.000 1.012 52 E CA 1.729 58.110 56.400 -0.032 0.000 0.812 52 E CB -0.531 29.149 29.700 -0.034 0.000 0.743 52 E HN 0.812 nan 8.360 nan 0.000 0.453 53 A N 0.765 123.564 122.820 -0.035 0.000 1.933 53 A HA -0.245 4.079 4.320 0.006 0.000 0.218 53 A C 1.872 179.433 177.584 -0.038 0.000 1.175 53 A CA 1.809 53.826 52.037 -0.033 0.000 0.628 53 A CB -0.503 18.481 19.000 -0.026 0.000 0.814 53 A HN 0.360 nan 8.150 nan 0.000 0.444 54 E N -0.626 119.547 120.200 -0.044 0.000 2.106 54 E HA -0.133 4.220 4.350 0.006 0.000 0.192 54 E C 2.053 178.606 176.600 -0.079 0.000 0.984 54 E CA 1.321 57.688 56.400 -0.055 0.000 0.806 54 E CB -0.286 29.374 29.700 -0.066 0.000 0.750 54 E HN 0.665 nan 8.360 nan 0.000 0.458 55 M N 0.750 120.300 119.600 -0.084 0.000 2.117 55 M HA -0.162 4.321 4.480 0.006 0.000 0.262 55 M C 2.079 178.322 176.300 -0.096 0.000 1.065 55 M CA 1.439 56.678 55.300 -0.102 0.000 1.114 55 M CB -0.142 32.424 32.600 -0.057 0.000 1.361 55 M HN -0.076 nan 8.290 nan 0.000 0.408 56 K N 0.183 120.541 120.400 -0.070 0.000 2.283 56 K HA -0.031 4.293 4.320 0.006 0.000 0.202 56 K C 1.512 178.080 176.600 -0.053 0.000 1.048 56 K CA 1.104 57.353 56.287 -0.063 0.000 0.948 56 K CB -0.095 32.374 32.500 -0.052 0.000 0.742 56 K HN 0.282 nan 8.250 nan 0.000 0.458 57 A N 0.820 123.613 122.820 -0.045 0.000 2.337 57 A HA 0.055 4.378 4.320 0.006 0.000 0.227 57 A C 0.441 178.015 177.584 -0.016 0.000 1.259 57 A CA -0.059 51.962 52.037 -0.026 0.000 0.870 57 A CB 0.228 19.217 19.000 -0.017 0.000 0.927 57 A HN 0.072 nan 8.150 nan 0.000 0.497 58 S N -0.189 115.489 115.700 -0.036 0.000 2.530 58 S HA 0.372 4.846 4.470 0.006 0.000 0.322 58 S C 0.430 175.021 174.600 -0.016 0.000 1.085 58 S CA -0.536 57.655 58.200 -0.015 0.000 1.096 58 S CB 0.683 63.861 63.200 -0.038 0.000 0.988 58 S HN 0.288 nan 8.310 nan 0.000 0.466 59 E N 3.332 123.544 120.200 0.020 0.000 2.208 59 E HA -0.064 4.290 4.350 0.006 0.000 0.193 59 E C 0.879 177.512 176.600 0.055 0.000 0.988 59 E CA 0.804 57.219 56.400 0.025 0.000 0.828 59 E CB -0.071 29.649 29.700 0.034 0.000 0.763 59 E HN 0.701 nan 8.360 nan 0.000 0.478 60 D N 0.795 121.256 120.400 0.102 0.000 2.117 60 D HA -0.141 4.503 4.640 0.006 0.000 0.197 60 D C 2.073 178.482 176.300 0.182 0.000 0.987 60 D CA 0.515 54.640 54.000 0.210 0.000 0.829 60 D CB -0.228 40.773 40.800 0.335 0.000 0.961 60 D HN 0.146 nan 8.370 nan 0.000 0.460 61 L N 0.531 121.695 121.223 -0.098 0.000 2.017 61 L HA -0.164 4.179 4.340 0.006 0.000 0.208 61 L C 2.214 178.976 176.870 -0.180 0.000 1.073 61 L CA 1.486 56.024 54.840 -0.504 0.000 0.745 61 L CB -0.062 41.624 42.059 -0.622 0.000 0.894 61 L HN -0.097 nan 8.230 nan 0.000 0.432 62 K N -0.327 120.019 120.400 -0.091 0.000 2.057 62 K HA -0.221 4.102 4.320 0.006 0.000 0.207 62 K C 1.965 178.575 176.600 0.016 0.000 1.049 62 K CA 1.854 58.116 56.287 -0.042 0.000 0.931 62 K CB -0.030 32.450 32.500 -0.033 0.000 0.714 62 K HN 0.458 nan 8.250 nan 0.000 0.440 63 E N -0.992 119.246 120.200 0.065 0.000 2.150 63 E HA -0.211 4.143 4.350 0.006 0.000 0.193 63 E C 1.877 178.558 176.600 0.136 0.000 0.985 63 E CA 0.991 57.449 56.400 0.096 0.000 0.814 63 E CB -0.062 29.708 29.700 0.117 0.000 0.752 63 E HN 0.378 nan 8.360 nan 0.000 0.466 64 H N -0.049 119.096 119.070 0.124 0.000 2.357 64 H HA -0.042 4.518 4.556 0.006 0.000 0.301 64 H C 2.050 177.437 175.328 0.099 0.000 1.082 64 H CA 1.801 57.959 56.048 0.183 0.000 1.342 64 H CB -0.371 29.602 29.762 0.352 0.000 1.389 64 H HN 0.178 nan 8.280 nan 0.000 0.511 65 G N -1.113 107.702 108.800 0.024 0.000 2.442 65 G HA2 -0.293 3.671 3.960 0.006 0.000 0.219 65 G HA3 -0.293 3.671 3.960 0.006 0.000 0.219 65 G C 1.737 176.613 174.900 -0.040 0.000 1.141 65 G CA 1.375 46.450 45.100 -0.041 0.000 0.763 65 G HN 0.455 nan 8.290 nan 0.000 0.554 66 T N 0.748 115.291 114.554 -0.018 0.000 2.674 66 T HA -0.108 4.245 4.350 0.006 0.000 0.265 66 T C 2.548 177.242 174.700 -0.010 0.000 1.039 66 T CA 1.220 63.319 62.100 -0.002 0.000 1.150 66 T CB -0.362 68.515 68.868 0.015 0.000 0.864 66 T HN 0.054 nan 8.240 nan 0.000 0.427 67 V N 1.346 121.234 119.914 -0.043 0.000 2.252 67 V HA -0.193 3.931 4.120 0.006 0.000 0.249 67 V C 2.687 178.739 176.094 -0.070 0.000 1.056 67 V CA 1.591 63.857 62.300 -0.057 0.000 1.022 67 V CB -0.822 30.949 31.823 -0.086 0.000 0.641 67 V HN 0.307 nan 8.190 nan 0.000 0.445 68 V N -0.351 119.476 119.914 -0.144 0.000 2.255 68 V HA -0.284 3.840 4.120 0.006 0.000 0.247 68 V C 2.274 178.375 176.094 0.012 0.000 1.051 68 V CA 2.215 64.480 62.300 -0.059 0.000 1.018 68 V CB -0.545 31.246 31.823 -0.053 0.000 0.641 68 V HN 0.446 nan 8.190 nan 0.000 0.445 69 L N -0.349 120.901 121.223 0.046 0.000 2.217 69 L HA -0.131 4.213 4.340 0.006 0.000 0.211 69 L C 2.694 179.695 176.870 0.217 0.000 1.107 69 L CA 1.898 56.842 54.840 0.173 0.000 0.783 69 L CB -0.811 41.332 42.059 0.140 0.000 0.919 69 L HN 0.460 nan 8.230 nan 0.000 0.442 70 T N -0.392 114.234 114.554 0.119 0.000 2.867 70 T HA -0.102 4.251 4.350 0.006 0.000 0.268 70 T C 1.882 176.616 174.700 0.057 0.000 1.057 70 T CA 1.291 63.459 62.100 0.114 0.000 1.136 70 T CB 0.117 69.029 68.868 0.073 0.000 0.874 70 T HN 0.387 nan 8.240 nan 0.000 0.466 71 A N 1.258 124.092 122.820 0.024 0.000 1.873 71 A HA 0.095 4.419 4.320 0.006 0.000 0.215 71 A C 2.243 179.775 177.584 -0.087 0.000 1.186 71 A CA 1.623 53.656 52.037 -0.007 0.000 0.616 71 A CB -0.964 18.047 19.000 0.018 0.000 0.823 71 A HN 0.532 nan 8.150 nan 0.000 0.442 72 L N 0.221 121.365 121.223 -0.133 0.000 2.046 72 L HA -0.008 4.336 4.340 0.006 0.000 0.208 72 L C 2.384 178.935 176.870 -0.531 0.000 1.077 72 L CA 2.391 57.025 54.840 -0.343 0.000 0.747 72 L CB -1.151 40.703 42.059 -0.342 0.000 0.896 72 L HN 0.299 nan 8.230 nan 0.000 0.432 73 G N -0.988 107.518 108.800 -0.490 0.000 2.446 73 G HA2 -0.240 3.723 3.960 0.006 0.000 0.217 73 G HA3 -0.240 3.723 3.960 0.006 0.000 0.217 73 G C 1.533 176.171 174.900 -0.436 0.000 1.168 73 G CA 0.617 45.237 45.100 -0.801 0.000 0.771 73 G HN 0.606 nan 8.290 nan 0.000 0.551 74 G N 0.841 109.524 108.800 -0.195 0.000 2.442 74 G HA2 -0.159 3.804 3.960 0.006 0.000 0.219 74 G HA3 -0.159 3.804 3.960 0.006 0.000 0.219 74 G C 1.770 176.587 174.900 -0.140 0.000 1.141 74 G CA 0.848 45.878 45.100 -0.117 0.000 0.763 74 G HN 0.459 nan 8.290 nan 0.000 0.554 75 I N 0.230 120.696 120.570 -0.173 0.000 2.233 75 I HA -0.057 4.116 4.170 0.006 0.000 0.243 75 I C 2.674 178.704 176.117 -0.145 0.000 1.093 75 I CA 0.470 61.700 61.300 -0.116 0.000 1.380 75 I CB -0.174 37.759 38.000 -0.112 0.000 1.067 75 I HN 0.107 nan 8.210 nan 0.000 0.413 76 L N 0.568 121.621 121.223 -0.285 0.000 2.042 76 L HA -0.245 4.099 4.340 0.006 0.000 0.210 76 L C 2.427 179.133 176.870 -0.273 0.000 1.076 76 L CA 1.537 56.229 54.840 -0.247 0.000 0.749 76 L CB -0.689 41.090 42.059 -0.467 0.000 0.893 76 L HN 0.215 nan 8.230 nan 0.000 0.432 77 K N -0.086 120.150 120.400 -0.272 0.000 2.360 77 K HA -0.135 4.189 4.320 0.006 0.000 0.201 77 K C 1.768 178.230 176.600 -0.230 0.000 1.046 77 K CA 0.687 56.846 56.287 -0.212 0.000 0.945 77 K CB 0.006 32.420 32.500 -0.143 0.000 0.750 77 K HN 0.206 nan 8.250 nan 0.000 0.464 78 K N 0.865 121.131 120.400 -0.222 0.000 2.432 78 K HA 0.002 4.326 4.320 0.006 0.000 0.196 78 K C 0.074 176.445 176.600 -0.382 0.000 1.038 78 K CA 0.307 56.482 56.287 -0.187 0.000 0.986 78 K CB 0.137 32.599 32.500 -0.064 0.000 0.782 78 K HN 0.112 nan 8.250 nan 0.000 0.485 79 K N 0.032 119.956 120.400 -0.792 0.000 3.148 79 K HA -0.238 4.086 4.320 0.006 0.000 0.267 79 K C 0.648 176.521 176.600 -1.212 0.000 0.996 79 K CA 0.350 55.575 56.287 -1.771 0.000 0.737 79 K CB -2.053 29.551 32.500 -1.492 0.000 1.308 79 K HN 0.522 nan 8.250 nan 0.000 0.470 80 G N 0.243 108.657 108.800 -0.643 0.000 2.225 80 G HA2 -0.297 3.666 3.960 0.006 0.000 0.254 80 G HA3 -0.297 3.666 3.960 0.006 0.000 0.254 80 G C -0.060 174.346 174.900 -0.823 0.000 0.988 80 G CA 0.390 45.198 45.100 -0.488 0.000 0.625 80 G HN 0.617 nan 8.290 nan 0.000 0.527 81 H N 1.292 120.156 119.070 -0.343 0.000 2.680 81 H HA 0.272 4.832 4.556 0.007 0.000 0.224 81 H C 1.097 176.332 175.328 -0.155 0.000 1.866 81 H CA 0.658 56.562 56.048 -0.241 0.000 1.302 81 H CB -0.795 28.873 29.762 -0.158 0.000 1.709 81 H HN 0.836 nan 8.280 nan 0.000 0.537 82 H N -0.198 118.876 119.070 0.008 0.000 2.567 82 H HA 0.147 4.707 4.556 0.006 0.000 0.267 82 H C 0.162 175.504 175.328 0.023 0.000 1.148 82 H CA -0.357 55.698 56.048 0.012 0.000 1.031 82 H CB 0.570 30.337 29.762 0.008 0.000 1.691 82 H HN 0.103 nan 8.280 nan 0.000 0.588 83 E N 2.317 122.621 120.200 0.173 0.000 2.065 83 E HA -0.200 4.154 4.350 0.006 0.000 0.201 83 E C 2.367 179.032 176.600 0.108 0.000 1.016 83 E CA 1.714 58.199 56.400 0.142 0.000 0.818 83 E CB -0.616 29.127 29.700 0.071 0.000 0.749 83 E HN 0.632 nan 8.360 nan 0.000 0.453 84 A N 1.152 124.022 122.820 0.083 0.000 1.972 84 A HA -0.166 4.157 4.320 0.006 0.000 0.219 84 A C 1.819 179.439 177.584 0.061 0.000 1.169 84 A CA 1.626 53.699 52.037 0.059 0.000 0.635 84 A CB -0.272 18.754 19.000 0.043 0.000 0.810 84 A HN 0.112 nan 8.150 nan 0.000 0.446 85 E N -0.714 119.532 120.200 0.076 0.000 2.250 85 E HA 0.044 4.398 4.350 0.006 0.000 0.192 85 E C 1.695 178.326 176.600 0.052 0.000 0.986 85 E CA 0.384 56.820 56.400 0.061 0.000 0.849 85 E CB -0.509 29.224 29.700 0.055 0.000 0.797 85 E HN 0.487 nan 8.360 nan 0.000 0.482 86 L N 0.584 121.837 121.223 0.051 0.000 2.095 86 L HA 0.006 4.349 4.340 0.006 0.000 0.204 86 L C 2.040 178.917 176.870 0.011 0.000 1.080 86 L CA 1.304 56.142 54.840 -0.005 0.000 0.759 86 L CB -0.144 41.879 42.059 -0.060 0.000 0.914 86 L HN -0.097 nan 8.230 nan 0.000 0.439 87 K N 0.235 120.657 120.400 0.036 0.000 2.020 87 K HA -0.147 4.176 4.320 0.006 0.000 0.212 87 K C -0.722 175.906 176.600 0.045 0.000 1.050 87 K CA 2.167 58.477 56.287 0.038 0.000 0.929 87 K CB -1.401 31.122 32.500 0.039 0.000 0.714 87 K HN 0.274 nan 8.250 nan 0.000 0.443 88 P HA -0.192 nan 4.420 nan 0.000 0.215 88 P C 1.206 178.564 177.300 0.097 0.000 1.153 88 P CA 1.151 64.287 63.100 0.061 0.000 0.853 88 P CB 0.024 31.761 31.700 0.061 0.000 0.788 89 L N -0.216 121.066 121.223 0.099 0.000 2.046 89 L HA -0.084 4.259 4.340 0.006 0.000 0.208 89 L C 2.818 179.785 176.870 0.162 0.000 1.077 89 L CA 1.969 56.891 54.840 0.137 0.000 0.747 89 L CB -2.225 39.856 42.059 0.035 0.000 0.896 89 L HN -0.022 nan 8.230 nan 0.000 0.432 90 A N -0.946 121.930 122.820 0.094 0.000 1.877 90 A HA -0.260 4.064 4.320 0.006 0.000 0.216 90 A C 2.264 179.976 177.584 0.212 0.000 1.186 90 A CA 1.624 53.778 52.037 0.196 0.000 0.620 90 A CB -0.460 18.624 19.000 0.140 0.000 0.822 90 A HN 0.427 nan 8.150 nan 0.000 0.443 91 Q N 0.120 119.977 119.800 0.096 0.000 2.084 91 Q HA -0.146 4.197 4.340 0.006 0.000 0.202 91 Q C 2.489 178.457 176.000 -0.054 0.000 0.978 91 Q CA 2.245 58.048 55.803 -0.000 0.000 0.844 91 Q CB -0.248 28.488 28.738 -0.004 0.000 0.898 91 Q HN 0.870 nan 8.270 nan 0.000 0.426 92 S N -0.917 114.804 115.700 0.035 0.000 2.406 92 S HA -0.157 4.316 4.470 0.006 0.000 0.228 92 S C 1.466 175.964 174.600 -0.170 0.000 1.020 92 S CA 1.131 59.277 58.200 -0.091 0.000 0.965 92 S CB -0.362 62.849 63.200 0.019 0.000 0.798 92 S HN 0.411 nan 8.310 nan 0.000 0.488 93 H N 1.765 120.844 119.070 0.016 0.000 2.428 93 H HA 0.403 4.963 4.556 0.006 0.000 0.296 93 H C 2.422 177.643 175.328 -0.179 0.000 1.062 93 H CA 1.108 57.230 56.048 0.123 0.000 1.350 93 H CB -0.524 29.424 29.762 0.311 0.000 1.403 93 H HN 0.576 nan 8.280 nan 0.000 0.533 94 A N -0.110 122.509 122.820 -0.335 0.000 1.855 94 A HA -0.127 4.197 4.320 0.006 0.000 0.213 94 A C 2.441 179.364 177.584 -1.103 0.000 1.195 94 A CA 2.005 53.365 52.037 -1.128 0.000 0.610 94 A CB -0.808 17.599 19.000 -0.989 0.000 0.837 94 A HN 0.541 nan 8.150 nan 0.000 0.444 95 T N -3.554 110.629 114.554 -0.618 0.000 3.031 95 T HA 0.127 4.481 4.350 0.006 0.000 0.254 95 T C 1.806 176.263 174.700 -0.405 0.000 1.060 95 T CA 1.284 63.105 62.100 -0.465 0.000 1.135 95 T CB 0.076 68.769 68.868 -0.292 0.000 0.896 95 T HN 0.372 nan 8.240 nan 0.000 0.472 96 K N -0.233 119.884 120.400 -0.472 0.000 2.161 96 K HA 0.059 4.382 4.320 0.006 0.000 0.205 96 K C 2.194 178.502 176.600 -0.486 0.000 1.035 96 K CA 0.399 56.382 56.287 -0.507 0.000 0.970 96 K CB 0.095 32.181 32.500 -0.689 0.000 0.866 96 K HN 0.373 nan 8.250 nan 0.000 0.461 97 H N 1.344 120.258 119.070 -0.261 0.000 2.535 97 H HA 0.129 4.689 4.556 0.006 0.000 0.273 97 H C -0.077 175.141 175.328 -0.184 0.000 0.983 97 H CA 0.444 56.341 56.048 -0.253 0.000 1.238 97 H CB 0.264 29.804 29.762 -0.370 0.000 1.412 97 H HN 0.120 nan 8.280 nan 0.000 0.562 98 K N 0.939 121.218 120.400 -0.202 0.000 3.653 98 K HA -0.137 4.186 4.320 0.006 0.000 0.275 98 K C -0.681 176.060 176.600 0.235 0.000 0.962 98 K CA 0.296 56.499 56.287 -0.140 0.000 0.773 98 K CB -1.398 31.093 32.500 -0.015 0.000 1.463 98 K HN 0.237 nan 8.250 nan 0.000 0.450 99 I N 2.147 122.888 120.570 0.286 0.000 2.291 99 I HA 0.188 4.361 4.170 0.006 0.000 0.290 99 I C -1.689 174.685 176.117 0.428 0.000 1.050 99 I CA -2.729 58.772 61.300 0.334 0.000 1.245 99 I CB 0.412 38.678 38.000 0.443 0.000 1.405 99 I HN -0.004 nan 8.210 nan 0.000 0.478 100 P HA 0.136 nan 4.420 nan 0.000 0.269 100 P C 1.245 178.504 177.300 -0.068 0.000 1.215 100 P CA -0.285 62.687 63.100 -0.213 0.000 0.780 100 P CB 1.427 32.806 31.700 -0.535 0.000 0.898 101 I N 1.548 122.104 120.570 -0.023 0.000 2.264 101 I HA -0.295 3.879 4.170 0.006 0.000 0.248 101 I C 2.246 178.258 176.117 -0.176 0.000 1.111 101 I CA 1.893 63.116 61.300 -0.128 0.000 1.382 101 I CB -0.378 37.521 38.000 -0.167 0.000 1.060 101 I HN 0.275 nan 8.210 nan 0.000 0.418 102 K N 0.303 120.555 120.400 -0.247 0.000 2.089 102 K HA -0.263 4.061 4.320 0.006 0.000 0.210 102 K C 2.045 178.310 176.600 -0.558 0.000 1.048 102 K CA 2.172 58.218 56.287 -0.402 0.000 0.926 102 K CB -0.700 31.573 32.500 -0.377 0.000 0.714 102 K HN 0.582 nan 8.250 nan 0.000 0.448 103 Y N -0.073 119.959 120.300 -0.448 0.000 2.333 103 Y HA -0.172 4.381 4.550 0.005 0.000 0.290 103 Y C 1.944 177.795 175.900 -0.083 0.000 1.144 103 Y CA 0.328 58.275 58.100 -0.256 0.000 1.228 103 Y CB -0.024 38.487 38.460 0.086 0.000 0.985 103 Y HN 0.021 nan 8.280 nan 0.000 0.542 104 L N 0.117 121.393 121.223 0.089 0.000 2.156 104 L HA -0.187 4.156 4.340 0.006 0.000 0.208 104 L C 2.450 179.367 176.870 0.077 0.000 1.095 104 L CA 1.187 56.088 54.840 0.103 0.000 0.770 104 L CB -0.424 41.644 42.059 0.015 0.000 0.914 104 L HN 0.345 nan 8.230 nan 0.000 0.439 105 E N 0.731 120.912 120.200 -0.031 0.000 2.047 105 E HA -0.204 4.150 4.350 0.006 0.000 0.191 105 E C 2.290 178.966 176.600 0.127 0.000 0.987 105 E CA 1.160 57.564 56.400 0.006 0.000 0.799 105 E CB -0.155 29.505 29.700 -0.066 0.000 0.752 105 E HN 0.420 nan 8.360 nan 0.000 0.449 106 F N 0.779 120.728 119.950 -0.001 0.000 2.091 106 F HA -0.232 4.297 4.527 0.003 0.000 0.299 106 F C 2.637 178.433 175.800 -0.007 0.000 1.103 106 F CA 0.599 58.532 58.000 -0.112 0.000 1.228 106 F CB -0.191 38.566 39.000 -0.404 0.000 0.984 106 F HN 0.132 nan 8.300 nan 0.000 0.477 107 I N -0.560 120.148 120.570 0.230 0.000 2.394 107 I HA -0.277 3.896 4.170 0.006 0.000 0.251 107 I C 2.349 178.552 176.117 0.144 0.000 1.136 107 I CA 1.022 62.420 61.300 0.163 0.000 1.425 107 I CB -0.140 37.961 38.000 0.168 0.000 1.079 107 I HN 0.037 nan 8.210 nan 0.000 0.425 108 S N 0.580 116.374 115.700 0.156 0.000 2.348 108 S HA -0.214 4.260 4.470 0.006 0.000 0.221 108 S C 1.579 176.271 174.600 0.153 0.000 1.033 108 S CA 1.655 59.940 58.200 0.141 0.000 1.010 108 S CB -0.355 62.931 63.200 0.144 0.000 0.891 108 S HN 0.497 nan 8.310 nan 0.000 0.442 109 D N 1.555 122.060 120.400 0.174 0.000 2.178 109 D HA 0.006 4.650 4.640 0.006 0.000 0.201 109 D C 2.082 178.500 176.300 0.196 0.000 0.980 109 D CA 1.081 55.195 54.000 0.189 0.000 0.842 109 D CB -0.445 40.474 40.800 0.198 0.000 0.948 109 D HN 0.371 nan 8.370 nan 0.000 0.472 110 A N 0.584 123.504 122.820 0.165 0.000 1.908 110 A HA -0.162 4.161 4.320 0.006 0.000 0.218 110 A C 2.345 180.018 177.584 0.149 0.000 1.181 110 A CA 0.954 53.072 52.037 0.134 0.000 0.627 110 A CB -0.683 18.363 19.000 0.076 0.000 0.818 110 A HN 0.205 nan 8.150 nan 0.000 0.445 111 I N 0.042 120.690 120.570 0.129 0.000 2.226 111 I HA -0.223 3.950 4.170 0.006 0.000 0.245 111 I C 2.113 178.300 176.117 0.117 0.000 1.100 111 I CA 0.827 62.190 61.300 0.104 0.000 1.374 111 I CB -0.215 37.841 38.000 0.093 0.000 1.057 111 I HN 0.252 nan 8.210 nan 0.000 0.413 112 I N 0.087 120.773 120.570 0.193 0.000 2.226 112 I HA -0.334 3.840 4.170 0.006 0.000 0.245 112 I C 2.588 178.900 176.117 0.323 0.000 1.100 112 I CA 1.766 63.245 61.300 0.298 0.000 1.374 112 I CB -1.770 36.438 38.000 0.346 0.000 1.057 112 I HN 0.417 nan 8.210 nan 0.000 0.413 113 H N 1.355 120.546 119.070 0.202 0.000 2.319 113 H HA -0.117 4.441 4.556 0.005 0.000 0.299 113 H C 2.285 177.691 175.328 0.130 0.000 1.092 113 H CA 2.062 58.215 56.048 0.175 0.000 1.302 113 H CB 0.178 30.003 29.762 0.105 0.000 1.373 113 H HN 0.101 nan 8.280 nan 0.000 0.497 114 V N 1.447 121.468 119.914 0.179 0.000 2.343 114 V HA -0.254 3.870 4.120 0.006 0.000 0.247 114 V C 3.090 179.166 176.094 -0.030 0.000 1.051 114 V CA 1.471 63.809 62.300 0.064 0.000 1.036 114 V CB -0.654 31.205 31.823 0.060 0.000 0.654 114 V HN 0.321 nan 8.190 nan 0.000 0.451 115 L N -0.944 120.236 121.223 -0.072 0.000 2.042 115 L HA -0.203 4.141 4.340 0.006 0.000 0.210 115 L C 2.691 179.491 176.870 -0.117 0.000 1.076 115 L CA 1.592 56.288 54.840 -0.239 0.000 0.749 115 L CB -0.821 40.740 42.059 -0.829 0.000 0.893 115 L HN 0.425 nan 8.230 nan 0.000 0.432 116 H N -0.878 118.252 119.070 0.099 0.000 2.389 116 H HA -0.083 4.477 4.556 0.007 0.000 0.299 116 H C 2.573 177.877 175.328 -0.040 0.000 1.081 116 H CA 1.501 57.629 56.048 0.134 0.000 1.345 116 H CB 0.133 29.954 29.762 0.099 0.000 1.393 116 H HN 0.271 nan 8.280 nan 0.000 0.520 117 S N 0.324 116.000 115.700 -0.041 0.000 2.368 117 S HA -0.069 4.405 4.470 0.006 0.000 0.224 117 S C 2.005 176.516 174.600 -0.148 0.000 1.029 117 S CA 0.993 59.125 58.200 -0.114 0.000 0.988 117 S CB 0.162 63.280 63.200 -0.137 0.000 0.838 117 S HN 0.440 nan 8.310 nan 0.000 0.462 118 K N 0.120 120.370 120.400 -0.251 0.000 2.243 118 K HA 0.064 4.388 4.320 0.006 0.000 0.201 118 K C 0.114 176.333 176.600 -0.635 0.000 1.051 118 K CA 0.722 56.710 56.287 -0.499 0.000 0.970 118 K CB 0.089 32.146 32.500 -0.738 0.000 0.755 118 K HN 0.418 nan 8.250 nan 0.000 0.465 119 H N 0.632 119.682 119.070 -0.033 0.000 2.471 119 H HA 0.231 4.790 4.556 0.006 0.000 0.234 119 H C -2.644 172.718 175.328 0.057 0.000 1.388 119 H CA -2.360 53.687 56.048 -0.002 0.000 1.198 119 H CB 0.103 29.850 29.762 -0.025 0.000 1.714 119 H HN 0.020 nan 8.280 nan 0.000 0.536 120 P HA 0.043 nan 4.420 nan 0.000 0.267 120 P C 1.314 178.690 177.300 0.127 0.000 1.209 120 P CA 1.133 64.309 63.100 0.127 0.000 0.763 120 P CB 0.804 32.538 31.700 0.057 0.000 0.816 121 G N 3.438 112.333 108.800 0.158 0.000 2.234 121 G HA2 -0.252 3.712 3.960 0.006 0.000 0.260 121 G HA3 -0.252 3.712 3.960 0.006 0.000 0.260 121 G C 0.541 175.514 174.900 0.122 0.000 0.987 121 G CA 0.277 45.446 45.100 0.115 0.000 0.625 121 G HN 0.486 nan 8.290 nan 0.000 0.532 122 D N -0.863 119.630 120.400 0.155 0.000 2.369 122 D HA 0.265 4.908 4.640 0.006 0.000 0.211 122 D C 0.264 176.676 176.300 0.187 0.000 1.077 122 D CA -0.110 53.972 54.000 0.136 0.000 0.842 122 D CB 0.207 41.081 40.800 0.123 0.000 0.947 122 D HN 0.323 nan 8.370 nan 0.000 0.509 123 F N 2.072 122.024 119.950 0.002 0.000 2.363 123 F HA 0.542 5.073 4.527 0.007 0.000 0.366 123 F C 0.650 176.443 175.800 -0.011 0.000 1.083 123 F CA -1.442 56.505 58.000 -0.088 0.000 1.176 123 F CB 0.225 39.054 39.000 -0.286 0.000 1.432 123 F HN -0.180 nan 8.300 nan 0.000 0.482 124 G N 2.436 111.231 108.800 -0.007 0.000 2.690 124 G HA2 0.312 4.276 3.960 0.006 0.000 0.239 124 G HA3 0.312 4.276 3.960 0.006 0.000 0.239 124 G C 0.914 175.682 174.900 -0.220 0.000 1.233 124 G CA -0.047 45.005 45.100 -0.079 0.000 0.847 124 G HN 0.935 nan 8.290 nan 0.000 0.588 125 A N 0.745 123.484 122.820 -0.134 0.000 1.917 125 A HA -0.169 4.155 4.320 0.006 0.000 0.219 125 A C 2.137 179.641 177.584 -0.132 0.000 1.182 125 A CA 2.420 54.377 52.037 -0.134 0.000 0.633 125 A CB -0.516 18.440 19.000 -0.075 0.000 0.819 125 A HN 0.769 nan 8.150 nan 0.000 0.448 126 D N 0.392 120.737 120.400 -0.092 0.000 2.084 126 D HA -0.052 4.592 4.640 0.006 0.000 0.196 126 D C 1.954 178.216 176.300 -0.063 0.000 0.985 126 D CA 1.711 55.674 54.000 -0.062 0.000 0.826 126 D CB -1.042 39.738 40.800 -0.033 0.000 0.978 126 D HN 0.396 nan 8.370 nan 0.000 0.456 127 A N 0.587 123.370 122.820 -0.061 0.000 1.883 127 A HA -0.287 4.037 4.320 0.006 0.000 0.217 127 A C 2.348 179.927 177.584 -0.008 0.000 1.186 127 A CA 2.343 54.395 52.037 0.025 0.000 0.624 127 A CB -1.089 17.995 19.000 0.141 0.000 0.822 127 A HN 0.411 nan 8.150 nan 0.000 0.444 128 Q N -0.760 118.804 119.800 -0.392 0.000 2.084 128 Q HA -0.114 4.230 4.340 0.006 0.000 0.202 128 Q C 2.091 178.036 176.000 -0.091 0.000 0.978 128 Q CA 1.725 57.276 55.803 -0.420 0.000 0.844 128 Q CB -0.578 27.853 28.738 -0.511 0.000 0.898 128 Q HN 0.593 nan 8.270 nan 0.000 0.426 129 G N 0.363 109.104 108.800 -0.097 0.000 2.491 129 G HA2 -0.316 3.648 3.960 0.006 0.000 0.218 129 G HA3 -0.316 3.648 3.960 0.006 0.000 0.218 129 G C 1.444 176.314 174.900 -0.049 0.000 1.180 129 G CA 1.125 46.190 45.100 -0.059 0.000 0.774 129 G HN 0.521 nan 8.290 nan 0.000 0.562 130 A N 0.050 122.841 122.820 -0.049 0.000 1.873 130 A HA 0.027 4.350 4.320 0.006 0.000 0.215 130 A C 2.358 179.913 177.584 -0.049 0.000 1.186 130 A CA 2.344 54.331 52.037 -0.083 0.000 0.616 130 A CB -0.423 18.535 19.000 -0.069 0.000 0.823 130 A HN 0.384 nan 8.150 nan 0.000 0.442 131 M N 0.194 119.834 119.600 0.067 0.000 2.108 131 M HA -0.120 4.363 4.480 0.006 0.000 0.261 131 M C 2.021 178.365 176.300 0.073 0.000 1.066 131 M CA 2.499 57.868 55.300 0.115 0.000 1.107 131 M CB -1.105 31.657 32.600 0.270 0.000 1.356 131 M HN 0.404 nan 8.290 nan 0.000 0.406 132 T N 0.524 115.123 114.554 0.074 0.000 2.635 132 T HA -0.202 4.151 4.350 0.006 0.000 0.267 132 T C 1.835 176.544 174.700 0.015 0.000 1.040 132 T CA 1.904 64.039 62.100 0.058 0.000 1.156 132 T CB -0.272 68.625 68.868 0.049 0.000 0.863 132 T HN 0.434 nan 8.240 nan 0.000 0.430 133 K N 0.914 121.291 120.400 -0.038 0.000 2.044 133 K HA -0.106 4.217 4.320 0.006 0.000 0.210 133 K C 2.681 179.227 176.600 -0.090 0.000 1.049 133 K CA 1.386 57.623 56.287 -0.084 0.000 0.927 133 K CB -0.397 32.005 32.500 -0.164 0.000 0.713 133 K HN 0.316 nan 8.250 nan 0.000 0.443 134 A N 1.265 124.007 122.820 -0.129 0.000 1.908 134 A HA -0.158 4.165 4.320 0.006 0.000 0.218 134 A C 2.107 179.734 177.584 0.071 0.000 1.181 134 A CA 1.402 53.393 52.037 -0.077 0.000 0.627 134 A CB -0.610 18.356 19.000 -0.056 0.000 0.818 134 A HN 0.191 nan 8.150 nan 0.000 0.445 135 L N -1.077 120.184 121.223 0.063 0.000 2.156 135 L HA -0.134 4.210 4.340 0.006 0.000 0.208 135 L C 2.514 179.486 176.870 0.170 0.000 1.095 135 L CA 1.227 56.142 54.840 0.125 0.000 0.770 135 L CB -0.530 41.583 42.059 0.089 0.000 0.914 135 L HN 0.467 nan 8.230 nan 0.000 0.439 136 E N 0.218 120.473 120.200 0.093 0.000 2.072 136 E HA -0.219 4.134 4.350 0.006 0.000 0.191 136 E C 2.290 178.932 176.600 0.070 0.000 0.985 136 E CA 0.800 57.239 56.400 0.065 0.000 0.801 136 E CB -0.038 29.679 29.700 0.029 0.000 0.750 136 E HN 0.372 nan 8.360 nan 0.000 0.452 137 L N 0.567 121.845 121.223 0.093 0.000 1.990 137 L HA -0.227 4.117 4.340 0.006 0.000 0.213 137 L C 2.412 179.380 176.870 0.163 0.000 1.072 137 L CA 1.647 56.567 54.840 0.134 0.000 0.755 137 L CB -0.366 41.801 42.059 0.180 0.000 0.889 137 L HN 0.185 nan 8.230 nan 0.000 0.432 138 F N 0.715 120.684 119.950 0.032 0.000 2.063 138 F HA -0.350 4.180 4.527 0.005 0.000 0.298 138 F C 2.813 178.554 175.800 -0.098 0.000 1.109 138 F CA 2.255 60.203 58.000 -0.087 0.000 1.212 138 F CB -0.314 38.626 39.000 -0.102 0.000 0.973 138 F HN -0.024 nan 8.300 nan 0.000 0.480 139 R N 0.160 120.576 120.500 -0.140 0.000 2.073 139 R HA -0.228 4.115 4.340 0.006 0.000 0.234 139 R C 2.175 178.334 176.300 -0.235 0.000 1.134 139 R CA 1.916 57.872 56.100 -0.240 0.000 0.952 139 R CB -0.642 29.631 30.300 -0.044 0.000 0.850 139 R HN 0.388 nan 8.270 nan 0.000 0.433 140 N N 0.336 118.967 118.700 -0.115 0.000 2.120 140 N HA -0.162 4.582 4.740 0.006 0.000 0.188 140 N C 1.105 176.556 175.510 -0.099 0.000 1.024 140 N CA 1.876 54.876 53.050 -0.083 0.000 0.852 140 N CB -0.092 38.380 38.487 -0.026 0.000 1.003 140 N HN 0.187 nan 8.380 nan 0.000 0.424 141 D N -0.210 120.136 120.400 -0.090 0.000 2.178 141 D HA -0.056 4.588 4.640 0.006 0.000 0.202 141 D C 1.897 178.100 176.300 -0.161 0.000 0.974 141 D CA 0.612 54.576 54.000 -0.059 0.000 0.841 141 D CB -0.106 40.749 40.800 0.092 0.000 0.953 141 D HN 0.412 nan 8.370 nan 0.000 0.478 142 I N 1.121 121.487 120.570 -0.340 0.000 2.252 142 I HA -0.225 3.949 4.170 0.006 0.000 0.245 142 I C 2.481 178.382 176.117 -0.361 0.000 1.102 142 I CA 0.843 61.890 61.300 -0.421 0.000 1.385 142 I CB -0.175 37.419 38.000 -0.677 0.000 1.064 142 I HN -0.090 nan 8.210 nan 0.000 0.414 143 A N 0.925 123.550 122.820 -0.325 0.000 1.892 143 A HA -0.299 4.024 4.320 0.006 0.000 0.218 143 A C 2.553 180.111 177.584 -0.044 0.000 1.188 143 A CA 2.331 54.249 52.037 -0.198 0.000 0.631 143 A CB -1.091 17.823 19.000 -0.143 0.000 0.822 143 A HN 0.449 nan 8.150 nan 0.000 0.447 144 A N -0.531 122.266 122.820 -0.038 0.000 1.883 144 A HA -0.198 4.125 4.320 0.006 0.000 0.217 144 A C 2.078 179.692 177.584 0.050 0.000 1.186 144 A CA 2.045 54.087 52.037 0.008 0.000 0.624 144 A CB -0.376 18.626 19.000 0.003 0.000 0.822 144 A HN 0.412 nan 8.150 nan 0.000 0.444 145 K N -0.952 119.485 120.400 0.062 0.000 2.103 145 K HA -0.066 4.258 4.320 0.006 0.000 0.204 145 K C 1.812 178.545 176.600 0.222 0.000 1.052 145 K CA 1.360 57.717 56.287 0.116 0.000 0.945 145 K CB -0.756 31.808 32.500 0.107 0.000 0.722 145 K HN 0.764 nan 8.250 nan 0.000 0.443 146 Y N 1.625 121.939 120.300 0.024 0.000 2.165 146 Y HA -0.262 4.291 4.550 0.006 0.000 0.286 146 Y C 2.742 178.680 175.900 0.064 0.000 1.155 146 Y CA 1.205 59.355 58.100 0.083 0.000 1.164 146 Y CB -0.027 38.496 38.460 0.104 0.000 0.978 146 Y HN 0.110 nan 8.280 nan 0.000 0.513 147 K N 0.932 121.445 120.400 0.188 0.000 2.032 147 K HA -0.281 4.043 4.320 0.006 0.000 0.209 147 K C 2.012 178.655 176.600 0.071 0.000 1.048 147 K CA 1.911 58.255 56.287 0.095 0.000 0.927 147 K CB -0.250 32.285 32.500 0.058 0.000 0.712 147 K HN 0.317 nan 8.250 nan 0.000 0.441 148 E N 0.534 120.776 120.200 0.070 0.000 2.070 148 E HA -0.207 4.147 4.350 0.006 0.000 0.197 148 E C 1.839 178.462 176.600 0.037 0.000 1.004 148 E CA 1.428 57.855 56.400 0.045 0.000 0.805 148 E CB -0.062 29.664 29.700 0.043 0.000 0.744 148 E HN 0.402 nan 8.360 nan 0.000 0.451 149 L N -0.444 120.807 121.223 0.046 0.000 2.552 149 L HA 0.108 4.452 4.340 0.006 0.000 0.227 149 L C 1.386 178.276 176.870 0.033 0.000 1.146 149 L CA 0.374 55.225 54.840 0.019 0.000 0.858 149 L CB -0.087 41.961 42.059 -0.019 0.000 0.969 149 L HN 0.413 nan 8.230 nan 0.000 0.451 150 G N 0.762 109.594 108.800 0.054 0.000 2.249 150 G HA2 -0.356 3.607 3.960 0.006 0.000 0.273 150 G HA3 -0.356 3.607 3.960 0.006 0.000 0.273 150 G C 0.159 175.107 174.900 0.081 0.000 1.036 150 G CA -0.062 45.067 45.100 0.048 0.000 0.824 150 G HN 0.390 nan 8.290 nan 0.000 0.504 151 F N 1.247 121.135 119.950 -0.104 0.000 2.509 151 F HA 0.361 4.893 4.527 0.007 0.000 0.350 151 F C 1.613 177.365 175.800 -0.081 0.000 1.220 151 F CA -0.392 57.504 58.000 -0.174 0.000 1.151 151 F CB 0.564 39.327 39.000 -0.395 0.000 1.379 151 F HN 0.202 nan 8.300 nan 0.000 0.610 152 Q N 3.667 123.343 119.800 -0.207 0.000 2.325 152 Q HA -0.093 4.251 4.340 0.006 0.000 0.211 152 Q C 0.557 176.352 176.000 -0.343 0.000 0.988 152 Q CA 1.293 56.972 55.803 -0.205 0.000 0.887 152 Q CB 0.004 28.666 28.738 -0.126 0.000 0.915 152 Q HN 0.824 nan 8.270 nan 0.000 0.440 153 G N 0.000 108.367 108.800 -0.721 0.000 5.446 153 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 153 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 153 G CA 0.000 44.671 45.100 -0.715 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925