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 1xcv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKDLVDTTEM YLRTIYELEE EGVTPLRARI AERLEQSGPT VSQTVARMER DATA SEQUENCE DGLVVVASDR SLQMTPTGRT LATAVMRKAR LAERLLTDII GLDINKVHDE DATA SEQUENCE ADRWEHVMSD EVERRLVKVL KDVSRSPFGN PIPGLDELG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 2.344 122.739 120.400 -0.008 0.000 2.276 2 K HA 0.112 4.432 4.320 -0.000 0.000 0.259 2 K C 0.008 176.610 176.600 0.004 0.000 1.001 2 K CA 0.018 56.302 56.287 -0.005 0.000 0.927 2 K CB 0.597 33.087 32.500 -0.015 0.000 0.969 2 K HN 0.577 nan 8.250 nan 0.000 0.490 3 D N 1.045 121.453 120.400 0.013 0.000 2.218 3 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 3 D C 1.198 177.514 176.300 0.027 0.000 0.976 3 D CA 1.119 55.134 54.000 0.025 0.000 0.853 3 D CB 0.074 40.891 40.800 0.028 0.000 0.939 3 D HN 0.340 nan 8.370 nan 0.000 0.481 4 L N -0.489 120.739 121.223 0.009 0.000 2.558 4 L HA 0.018 4.358 4.340 -0.000 0.000 0.225 4 L C 1.145 177.953 176.870 -0.103 0.000 1.128 4 L CA -0.123 54.710 54.840 -0.010 0.000 0.868 4 L CB 0.175 42.235 42.059 0.002 0.000 1.006 4 L HN -0.062 nan 8.230 nan 0.000 0.454 5 V N -1.781 118.092 119.914 -0.068 0.000 0.524 5 V HA -0.426 3.694 4.120 -0.000 0.000 0.092 5 V C 0.466 176.453 176.094 -0.178 0.000 2.204 5 V CA 2.269 64.520 62.300 -0.082 0.000 3.556 5 V CB -0.751 31.078 31.823 0.009 0.000 0.846 5 V HN 0.616 nan 8.190 nan 0.000 0.884 6 D N -0.753 119.401 120.400 -0.410 0.000 2.389 6 D HA 0.425 5.065 4.640 -0.000 0.000 0.256 6 D C 0.874 176.998 176.300 -0.293 0.000 1.239 6 D CA 0.559 54.358 54.000 -0.335 0.000 0.925 6 D CB 1.840 42.439 40.800 -0.335 0.000 1.145 6 D HN 0.354 nan 8.370 nan 0.000 0.542 7 T N 1.587 116.044 114.554 -0.161 0.000 2.635 7 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 7 T C 1.774 176.404 174.700 -0.116 0.000 1.040 7 T CA 1.820 63.856 62.100 -0.107 0.000 1.156 7 T CB -0.069 68.712 68.868 -0.144 0.000 0.863 7 T HN 0.407 nan 8.240 nan 0.000 0.430 8 T N 2.121 116.575 114.554 -0.167 0.000 2.684 8 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 8 T C 1.955 176.663 174.700 0.013 0.000 1.036 8 T CA 1.421 63.441 62.100 -0.134 0.000 1.148 8 T CB -0.377 68.429 68.868 -0.103 0.000 0.863 8 T HN 0.553 nan 8.240 nan 0.000 0.436 9 E N 0.390 120.602 120.200 0.020 0.000 2.153 9 E HA -0.093 4.256 4.350 -0.000 0.000 0.194 9 E C 2.171 178.883 176.600 0.187 0.000 0.988 9 E CA 0.843 57.313 56.400 0.116 0.000 0.811 9 E CB -0.137 29.681 29.700 0.197 0.000 0.746 9 E HN 0.328 nan 8.360 nan 0.000 0.466 10 M N -0.392 119.305 119.600 0.161 0.000 2.254 10 M HA -0.100 4.380 4.480 -0.000 0.000 0.265 10 M C 1.743 178.196 176.300 0.254 0.000 1.066 10 M CA 1.321 56.749 55.300 0.214 0.000 1.123 10 M CB -0.659 32.039 32.600 0.162 0.000 1.388 10 M HN 0.135 nan 8.290 nan 0.000 0.425 11 Y N 0.438 120.760 120.300 0.037 0.000 2.200 11 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 11 Y C 2.315 178.249 175.900 0.058 0.000 1.137 11 Y CA 1.075 59.199 58.100 0.039 0.000 1.163 11 Y CB -0.894 37.581 38.460 0.025 0.000 0.988 11 Y HN 0.131 nan 8.280 nan 0.000 0.518 12 L N -0.600 120.762 121.223 0.232 0.000 2.056 12 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 12 L C 2.632 179.605 176.870 0.171 0.000 1.078 12 L CA 1.448 56.391 54.840 0.173 0.000 0.749 12 L CB -0.482 41.659 42.059 0.138 0.000 0.901 12 L HN 0.089 nan 8.230 nan 0.000 0.433 13 R N -0.158 120.432 120.500 0.150 0.000 2.096 13 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 13 R C 2.150 178.537 176.300 0.145 0.000 1.127 13 R CA 1.939 58.112 56.100 0.121 0.000 0.968 13 R CB -0.259 30.100 30.300 0.097 0.000 0.861 13 R HN 0.234 nan 8.270 nan 0.000 0.440 14 T N 1.318 115.937 114.554 0.109 0.000 2.708 14 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 14 T C 1.857 176.600 174.700 0.072 0.000 1.037 14 T CA 1.600 63.737 62.100 0.061 0.000 1.146 14 T CB -0.141 68.712 68.868 -0.024 0.000 0.865 14 T HN 0.200 nan 8.240 nan 0.000 0.435 15 I N -0.156 120.466 120.570 0.086 0.000 2.208 15 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 15 I C 2.224 178.396 176.117 0.093 0.000 1.097 15 I CA 1.511 62.856 61.300 0.074 0.000 1.363 15 I CB -0.385 37.667 38.000 0.086 0.000 1.051 15 I HN 0.236 nan 8.210 nan 0.000 0.413 16 Y N 1.847 122.163 120.300 0.028 0.000 2.097 16 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 16 Y C 2.541 178.452 175.900 0.020 0.000 1.152 16 Y CA 1.965 60.081 58.100 0.026 0.000 1.136 16 Y CB -0.120 38.360 38.460 0.034 0.000 0.975 16 Y HN 0.157 nan 8.280 nan 0.000 0.498 17 E N 0.085 120.449 120.200 0.274 0.000 2.118 17 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 17 E C 2.187 178.819 176.600 0.052 0.000 0.992 17 E CA 1.514 58.015 56.400 0.168 0.000 0.804 17 E CB -0.325 29.453 29.700 0.130 0.000 0.741 17 E HN 0.519 nan 8.360 nan 0.000 0.458 18 L N 0.963 122.202 121.223 0.028 0.000 2.083 18 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 18 L C 2.343 179.194 176.870 -0.032 0.000 1.083 18 L CA 1.205 56.042 54.840 -0.005 0.000 0.752 18 L CB -0.351 41.703 42.059 -0.008 0.000 0.899 18 L HN 0.137 nan 8.230 nan 0.000 0.433 19 E N -0.023 120.137 120.200 -0.066 0.000 2.072 19 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 19 E C 2.065 178.594 176.600 -0.118 0.000 0.985 19 E CA 0.996 57.327 56.400 -0.115 0.000 0.801 19 E CB -0.018 29.559 29.700 -0.205 0.000 0.750 19 E HN 0.502 nan 8.360 nan 0.000 0.452 20 E N 0.643 120.771 120.200 -0.120 0.000 2.160 20 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 20 E C 1.460 178.044 176.600 -0.026 0.000 0.991 20 E CA 1.156 57.516 56.400 -0.066 0.000 0.810 20 E CB -0.018 29.693 29.700 0.017 0.000 0.742 20 E HN 0.407 nan 8.360 nan 0.000 0.466 21 E N -0.394 119.794 120.200 -0.019 0.000 2.419 21 E HA 0.151 4.501 4.350 -0.000 0.000 0.190 21 E C 0.732 177.321 176.600 -0.019 0.000 1.040 21 E CA 0.345 56.738 56.400 -0.012 0.000 0.900 21 E CB 0.433 30.130 29.700 -0.006 0.000 1.054 21 E HN 0.160 nan 8.360 nan 0.000 0.462 22 G N 0.927 109.709 108.800 -0.029 0.000 2.249 22 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.273 22 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.273 22 G C 0.051 174.937 174.900 -0.024 0.000 1.036 22 G CA 0.402 45.486 45.100 -0.028 0.000 0.824 22 G HN 0.252 nan 8.290 nan 0.000 0.504 23 V N 0.815 120.714 119.914 -0.025 0.000 2.398 23 V HA 0.474 4.594 4.120 -0.000 0.000 0.286 23 V C 1.032 177.113 176.094 -0.022 0.000 1.026 23 V CA -0.239 62.048 62.300 -0.021 0.000 0.868 23 V CB 1.678 33.490 31.823 -0.019 0.000 0.982 23 V HN 0.340 nan 8.190 nan 0.000 0.443 24 T N 8.302 122.845 114.554 -0.019 0.000 2.867 24 T HA 0.127 4.477 4.350 -0.000 0.000 0.297 24 T C -2.415 172.276 174.700 -0.016 0.000 0.989 24 T CA -0.248 61.842 62.100 -0.017 0.000 1.159 24 T CB 0.523 69.383 68.868 -0.013 0.000 0.928 24 T HN 0.435 nan 8.240 nan 0.000 0.538 25 P HA 0.309 nan 4.420 nan 0.000 0.275 25 P C -0.779 176.517 177.300 -0.007 0.000 1.276 25 P CA -0.022 63.072 63.100 -0.010 0.000 0.782 25 P CB 0.272 31.970 31.700 -0.003 0.000 0.851 26 L N 3.639 124.854 121.223 -0.013 0.000 2.381 26 L HA 0.443 4.783 4.340 -0.000 0.000 0.268 26 L C 1.645 178.504 176.870 -0.019 0.000 0.997 26 L CA -0.912 53.922 54.840 -0.010 0.000 0.818 26 L CB 2.349 44.401 42.059 -0.011 0.000 1.310 26 L HN 0.241 nan 8.230 nan 0.000 0.416 27 R N 1.447 121.943 120.500 -0.007 0.000 2.117 27 R HA -0.213 4.127 4.340 -0.000 0.000 0.243 27 R C 2.038 178.319 176.300 -0.032 0.000 1.143 27 R CA 1.776 57.869 56.100 -0.012 0.000 0.968 27 R CB -0.287 30.023 30.300 0.018 0.000 0.863 27 R HN 0.859 nan 8.270 nan 0.000 0.444 28 A N 1.035 123.842 122.820 -0.021 0.000 1.908 28 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 28 A C 2.068 179.629 177.584 -0.038 0.000 1.181 28 A CA 1.375 53.398 52.037 -0.024 0.000 0.627 28 A CB -0.352 18.639 19.000 -0.015 0.000 0.818 28 A HN 0.233 nan 8.150 nan 0.000 0.445 29 R N -0.844 119.631 120.500 -0.041 0.000 2.153 29 R HA 0.135 4.475 4.340 -0.000 0.000 0.218 29 R C 1.880 178.134 176.300 -0.076 0.000 1.072 29 R CA 0.937 57.008 56.100 -0.048 0.000 0.990 29 R CB -0.277 30.001 30.300 -0.037 0.000 0.889 29 R HN 0.583 nan 8.270 nan 0.000 0.452 30 I N 0.267 120.770 120.570 -0.111 0.000 2.252 30 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 30 I C 2.487 178.487 176.117 -0.195 0.000 1.102 30 I CA 1.090 62.269 61.300 -0.201 0.000 1.385 30 I CB -0.399 37.392 38.000 -0.348 0.000 1.064 30 I HN 0.174 nan 8.210 nan 0.000 0.414 31 A N 0.318 123.054 122.820 -0.141 0.000 1.940 31 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 31 A C 2.236 179.781 177.584 -0.065 0.000 1.176 31 A CA 1.965 53.948 52.037 -0.091 0.000 0.631 31 A CB -0.599 18.373 19.000 -0.047 0.000 0.814 31 A HN 0.453 nan 8.150 nan 0.000 0.446 32 E N -0.422 119.743 120.200 -0.058 0.000 2.028 32 E HA -0.188 4.161 4.350 -0.000 0.000 0.191 32 E C 2.256 178.830 176.600 -0.043 0.000 0.988 32 E CA 1.342 57.717 56.400 -0.042 0.000 0.799 32 E CB -0.082 29.596 29.700 -0.037 0.000 0.755 32 E HN 0.750 nan 8.360 nan 0.000 0.447 33 R N -0.041 120.427 120.500 -0.053 0.000 2.275 33 R HA 0.030 4.370 4.340 -0.000 0.000 0.199 33 R C 1.608 177.886 176.300 -0.037 0.000 0.989 33 R CA 0.552 56.627 56.100 -0.043 0.000 1.016 33 R CB -0.007 30.269 30.300 -0.040 0.000 0.918 33 R HN 0.197 nan 8.270 nan 0.000 0.473 34 L N 1.112 122.300 121.223 -0.058 0.000 2.728 34 L HA 0.206 4.546 4.340 -0.000 0.000 0.238 34 L C -0.143 176.716 176.870 -0.020 0.000 1.143 34 L CA -0.091 54.725 54.840 -0.041 0.000 0.937 34 L CB 0.025 42.027 42.059 -0.094 0.000 1.225 34 L HN 0.192 nan 8.230 nan 0.000 0.507 35 E N 1.358 121.545 120.200 -0.023 0.000 2.294 35 E HA -0.258 4.092 4.350 -0.000 0.000 0.228 35 E C 0.101 176.701 176.600 -0.000 0.000 1.253 35 E CA 0.559 56.953 56.400 -0.010 0.000 0.716 35 E CB -0.762 28.938 29.700 -0.001 0.000 1.184 35 E HN 0.567 nan 8.360 nan 0.000 0.374 36 Q N -0.075 119.721 119.800 -0.006 0.000 2.345 36 Q HA 0.366 4.706 4.340 -0.000 0.000 0.268 36 Q C 0.058 176.067 176.000 0.014 0.000 1.054 36 Q CA -0.475 55.339 55.803 0.018 0.000 0.835 36 Q CB 1.696 30.464 28.738 0.051 0.000 1.339 36 Q HN 0.255 nan 8.270 nan 0.000 0.447 37 S N 0.082 115.798 115.700 0.025 0.000 2.576 37 S HA 0.109 4.579 4.470 -0.000 0.000 0.272 37 S C 1.157 175.772 174.600 0.026 0.000 1.352 37 S CA -0.185 58.027 58.200 0.021 0.000 1.021 37 S CB 0.883 64.096 63.200 0.022 0.000 0.887 37 S HN 0.860 nan 8.310 nan 0.000 0.542 38 G N 1.531 110.342 108.800 0.018 0.000 2.459 38 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.217 38 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.217 38 G C -1.018 173.902 174.900 0.033 0.000 1.183 38 G CA 0.712 45.825 45.100 0.021 0.000 0.776 38 G HN 0.654 nan 8.290 nan 0.000 0.552 39 P HA -0.049 nan 4.420 nan 0.000 0.216 39 P C 2.065 179.391 177.300 0.043 0.000 1.150 39 P CA 1.717 64.835 63.100 0.030 0.000 0.837 39 P CB -0.181 31.532 31.700 0.022 0.000 0.786 40 T N -0.853 113.732 114.554 0.052 0.000 2.708 40 T HA -0.108 4.241 4.350 -0.000 0.000 0.266 40 T C 1.818 176.592 174.700 0.125 0.000 1.037 40 T CA 1.320 63.462 62.100 0.071 0.000 1.146 40 T CB -1.005 67.908 68.868 0.075 0.000 0.865 40 T HN -0.112 nan 8.240 nan 0.000 0.435 41 V N 1.436 121.439 119.914 0.148 0.000 2.343 41 V HA -0.159 3.960 4.120 -0.000 0.000 0.247 41 V C 2.695 178.903 176.094 0.191 0.000 1.051 41 V CA 1.791 64.233 62.300 0.237 0.000 1.036 41 V CB -0.775 31.105 31.823 0.095 0.000 0.654 41 V HN 0.433 nan 8.190 nan 0.000 0.451 42 S N -0.756 115.005 115.700 0.101 0.000 2.382 42 S HA -0.254 4.216 4.470 -0.000 0.000 0.228 42 S C 1.982 176.616 174.600 0.057 0.000 1.027 42 S CA 1.471 59.714 58.200 0.070 0.000 0.991 42 S CB -0.280 62.946 63.200 0.043 0.000 0.823 42 S HN 0.645 nan 8.310 nan 0.000 0.469 43 Q N 0.261 120.090 119.800 0.047 0.000 2.083 43 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 43 Q C 2.322 178.318 176.000 -0.006 0.000 0.969 43 Q CA 1.496 57.310 55.803 0.018 0.000 0.838 43 Q CB -0.432 28.311 28.738 0.010 0.000 0.900 43 Q HN 0.496 nan 8.270 nan 0.000 0.436 44 T N 0.816 115.361 114.554 -0.016 0.000 2.708 44 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 44 T C 2.072 176.712 174.700 -0.099 0.000 1.037 44 T CA 1.259 63.269 62.100 -0.150 0.000 1.146 44 T CB -0.317 68.288 68.868 -0.438 0.000 0.865 44 T HN 0.029 nan 8.240 nan 0.000 0.435 45 V N 1.801 121.742 119.914 0.045 0.000 2.392 45 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 45 V C 2.882 178.994 176.094 0.030 0.000 1.059 45 V CA 1.678 64.026 62.300 0.080 0.000 1.051 45 V CB -1.218 30.688 31.823 0.138 0.000 0.658 45 V HN 0.550 nan 8.190 nan 0.000 0.455 46 A N -0.456 122.376 122.820 0.020 0.000 1.940 46 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 46 A C 2.386 179.966 177.584 -0.006 0.000 1.176 46 A CA 1.696 53.739 52.037 0.009 0.000 0.631 46 A CB -0.499 18.506 19.000 0.008 0.000 0.814 46 A HN 0.357 nan 8.150 nan 0.000 0.446 47 R N -0.544 119.941 120.500 -0.025 0.000 2.090 47 R HA 0.054 4.394 4.340 -0.000 0.000 0.228 47 R C 2.033 178.313 176.300 -0.033 0.000 1.110 47 R CA 1.555 57.634 56.100 -0.035 0.000 0.973 47 R CB -0.621 29.644 30.300 -0.058 0.000 0.869 47 R HN 0.673 nan 8.270 nan 0.000 0.440 48 M N 0.028 119.606 119.600 -0.037 0.000 2.279 48 M HA -0.133 4.346 4.480 -0.000 0.000 0.264 48 M C 1.765 178.064 176.300 -0.001 0.000 1.062 48 M CA 1.470 56.757 55.300 -0.022 0.000 1.099 48 M CB -0.151 32.442 32.600 -0.012 0.000 1.394 48 M HN 0.124 nan 8.290 nan 0.000 0.426 49 E N 0.288 120.491 120.200 0.004 0.000 2.016 49 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 49 E C 2.068 178.670 176.600 0.004 0.000 0.985 49 E CA 1.065 57.470 56.400 0.009 0.000 0.802 49 E CB -0.046 29.660 29.700 0.011 0.000 0.762 49 E HN 0.404 nan 8.360 nan 0.000 0.448 50 R N 0.896 121.396 120.500 -0.001 0.000 2.159 50 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 50 R C 1.456 177.753 176.300 -0.004 0.000 1.131 50 R CA 1.432 57.531 56.100 -0.003 0.000 0.982 50 R CB -0.050 30.246 30.300 -0.006 0.000 0.868 50 R HN 0.113 nan 8.270 nan 0.000 0.453 51 D N -1.059 119.337 120.400 -0.007 0.000 2.363 51 D HA 0.083 4.723 4.640 -0.000 0.000 0.220 51 D C 0.776 177.077 176.300 0.000 0.000 0.994 51 D CA 1.043 55.039 54.000 -0.007 0.000 0.890 51 D CB 0.318 41.110 40.800 -0.013 0.000 0.906 51 D HN 0.366 nan 8.370 nan 0.000 0.530 52 G N 0.353 109.155 108.800 0.004 0.000 2.198 52 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.257 52 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.257 52 G C 0.778 175.687 174.900 0.014 0.000 1.042 52 G CA 0.330 45.435 45.100 0.009 0.000 0.791 52 G HN 0.406 nan 8.290 nan 0.000 0.502 53 L N -1.558 119.675 121.223 0.016 0.000 2.556 53 L HA 0.566 4.906 4.340 -0.000 0.000 0.226 53 L C 1.026 177.918 176.870 0.035 0.000 1.089 53 L CA 0.419 55.274 54.840 0.026 0.000 0.864 53 L CB 0.803 42.877 42.059 0.024 0.000 1.067 53 L HN 0.303 nan 8.230 nan 0.000 0.477 54 V N -0.717 119.217 119.914 0.032 0.000 3.204 54 V HA 0.489 4.609 4.120 -0.000 0.000 0.298 54 V C -1.654 174.458 176.094 0.030 0.000 1.328 54 V CA -0.626 61.697 62.300 0.038 0.000 1.035 54 V CB 2.963 34.819 31.823 0.054 0.000 1.095 54 V HN -0.332 nan 8.190 nan 0.000 0.442 55 V N 4.475 124.406 119.914 0.028 0.000 2.588 55 V HA 0.495 4.615 4.120 -0.000 0.000 0.304 55 V C -0.411 175.697 176.094 0.023 0.000 1.042 55 V CA -0.610 61.703 62.300 0.022 0.000 0.877 55 V CB 2.166 33.999 31.823 0.017 0.000 0.996 55 V HN 0.685 nan 8.190 nan 0.000 0.425 56 V N 5.223 125.150 119.914 0.022 0.000 2.356 56 V HA 0.488 4.608 4.120 -0.000 0.000 0.258 56 V C 0.867 176.970 176.094 0.015 0.000 1.065 56 V CA -0.208 62.105 62.300 0.021 0.000 0.935 56 V CB 0.854 32.690 31.823 0.022 0.000 1.061 56 V HN 1.006 nan 8.190 nan 0.000 0.484 57 A N 4.103 126.931 122.820 0.013 0.000 2.366 57 A HA 0.314 4.634 4.320 -0.000 0.000 0.250 57 A C 1.829 179.417 177.584 0.007 0.000 1.099 57 A CA 0.673 52.716 52.037 0.009 0.000 0.794 57 A CB 0.224 19.229 19.000 0.007 0.000 1.056 57 A HN 0.830 nan 8.150 nan 0.000 0.499 58 S N -0.217 115.487 115.700 0.006 0.000 2.365 58 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 58 S C 1.299 175.902 174.600 0.004 0.000 1.039 58 S CA 2.355 60.558 58.200 0.005 0.000 1.033 58 S CB -0.827 62.375 63.200 0.004 0.000 0.887 58 S HN 0.871 nan 8.310 nan 0.000 0.447 59 D N -0.958 119.444 120.400 0.003 0.000 2.371 59 D HA 0.107 4.747 4.640 -0.000 0.000 0.234 59 D C 0.986 177.288 176.300 0.003 0.000 1.049 59 D CA 0.080 54.081 54.000 0.002 0.000 0.907 59 D CB -0.100 40.700 40.800 0.000 0.000 0.891 59 D HN 0.201 nan 8.370 nan 0.000 0.531 60 R N -0.830 119.673 120.500 0.005 0.000 3.954 60 R HA -0.181 4.159 4.340 -0.000 0.000 0.422 60 R C -0.211 176.094 176.300 0.008 0.000 1.091 60 R CA 0.912 57.017 56.100 0.008 0.000 1.168 60 R CB -2.864 27.440 30.300 0.007 0.000 1.752 60 R HN 0.552 nan 8.270 nan 0.000 0.547 61 S N -0.247 115.456 115.700 0.006 0.000 2.603 61 S HA 0.518 4.988 4.470 -0.000 0.000 0.268 61 S C 0.546 175.152 174.600 0.011 0.000 1.317 61 S CA -0.844 57.359 58.200 0.005 0.000 1.012 61 S CB 1.187 64.387 63.200 0.000 0.000 0.926 61 S HN 0.250 nan 8.310 nan 0.000 0.539 62 L N 1.750 122.981 121.223 0.013 0.000 2.257 62 L HA 0.375 4.715 4.340 -0.000 0.000 0.290 62 L C 0.254 177.136 176.870 0.021 0.000 1.044 62 L CA -0.224 54.630 54.840 0.023 0.000 0.810 62 L CB 0.689 42.768 42.059 0.034 0.000 1.193 62 L HN 0.692 nan 8.230 nan 0.000 0.425 63 Q N 4.565 124.378 119.800 0.022 0.000 2.394 63 Q HA 0.442 4.782 4.340 -0.000 0.000 0.259 63 Q C -0.648 175.368 176.000 0.027 0.000 1.021 63 Q CA -0.360 55.454 55.803 0.018 0.000 0.805 63 Q CB 2.098 30.843 28.738 0.013 0.000 1.226 63 Q HN 0.601 nan 8.270 nan 0.000 0.476 64 M N 2.175 121.795 119.600 0.033 0.000 2.238 64 M HA 0.066 4.545 4.480 -0.000 0.000 0.350 64 M C 0.757 177.079 176.300 0.036 0.000 1.321 64 M CA 0.153 55.480 55.300 0.044 0.000 1.097 64 M CB 0.383 33.020 32.600 0.062 0.000 1.713 64 M HN 0.567 nan 8.290 nan 0.000 0.455 65 T N 0.567 115.141 114.554 0.035 0.000 2.813 65 T HA 0.182 4.532 4.350 -0.000 0.000 0.297 65 T C -2.054 172.665 174.700 0.033 0.000 1.036 65 T CA -1.476 60.641 62.100 0.028 0.000 1.044 65 T CB 0.406 69.289 68.868 0.025 0.000 0.993 65 T HN 0.403 nan 8.240 nan 0.000 0.535 66 P HA -0.069 nan 4.420 nan 0.000 0.216 66 P C 1.604 178.925 177.300 0.035 0.000 1.150 66 P CA 1.159 64.278 63.100 0.031 0.000 0.843 66 P CB -0.184 31.530 31.700 0.024 0.000 0.787 67 T N -1.599 112.973 114.554 0.030 0.000 2.857 67 T HA -0.047 4.302 4.350 -0.000 0.000 0.266 67 T C 1.962 176.685 174.700 0.038 0.000 1.048 67 T CA 1.597 63.715 62.100 0.030 0.000 1.139 67 T CB -1.094 67.788 68.868 0.022 0.000 0.874 67 T HN 0.175 nan 8.240 nan 0.000 0.455 68 G N 1.242 110.067 108.800 0.042 0.000 2.402 68 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.216 68 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.216 68 G C 1.565 176.508 174.900 0.072 0.000 1.162 68 G CA 0.565 45.697 45.100 0.053 0.000 0.777 68 G HN 0.402 nan 8.290 nan 0.000 0.539 69 R N -0.227 120.318 120.500 0.075 0.000 2.115 69 R HA -0.042 4.298 4.340 -0.000 0.000 0.230 69 R C 2.521 178.882 176.300 0.102 0.000 1.111 69 R CA 1.716 57.878 56.100 0.104 0.000 0.976 69 R CB -0.359 29.993 30.300 0.086 0.000 0.870 69 R HN 0.309 nan 8.270 nan 0.000 0.445 70 T N 1.375 115.970 114.554 0.068 0.000 2.777 70 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 70 T C 1.572 176.299 174.700 0.044 0.000 1.040 70 T CA 1.161 63.293 62.100 0.054 0.000 1.141 70 T CB -0.169 68.722 68.868 0.038 0.000 0.868 70 T HN 0.149 nan 8.240 nan 0.000 0.444 71 L N 1.561 122.811 121.223 0.044 0.000 2.027 71 L HA 0.143 4.483 4.340 -0.000 0.000 0.206 71 L C 2.594 179.484 176.870 0.033 0.000 1.074 71 L CA 1.880 56.742 54.840 0.037 0.000 0.745 71 L CB -1.140 40.944 42.059 0.041 0.000 0.898 71 L HN 0.204 nan 8.230 nan 0.000 0.433 72 A N -1.388 121.467 122.820 0.058 0.000 1.883 72 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 72 A C 2.266 179.803 177.584 -0.079 0.000 1.186 72 A CA 2.433 54.499 52.037 0.048 0.000 0.624 72 A CB -1.307 17.793 19.000 0.166 0.000 0.822 72 A HN 0.524 nan 8.150 nan 0.000 0.444 73 T N 0.296 114.836 114.554 -0.024 0.000 2.746 73 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 73 T C 2.178 176.808 174.700 -0.117 0.000 1.039 73 T CA 1.658 63.698 62.100 -0.101 0.000 1.142 73 T CB -0.446 68.458 68.868 0.060 0.000 0.866 73 T HN 0.612 nan 8.240 nan 0.000 0.444 74 A N 0.760 123.549 122.820 -0.051 0.000 1.969 74 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 74 A C 2.541 180.087 177.584 -0.063 0.000 1.169 74 A CA 1.031 53.044 52.037 -0.041 0.000 0.635 74 A CB -0.791 18.202 19.000 -0.011 0.000 0.810 74 A HN 0.371 nan 8.150 nan 0.000 0.445 75 V N -0.100 119.770 119.914 -0.073 0.000 2.453 75 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 75 V C 2.616 178.626 176.094 -0.140 0.000 1.048 75 V CA 1.792 64.042 62.300 -0.083 0.000 1.049 75 V CB -0.610 31.195 31.823 -0.030 0.000 0.672 75 V HN 0.489 nan 8.190 nan 0.000 0.457 76 M N -0.461 119.007 119.600 -0.220 0.000 2.175 76 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 76 M C 2.241 178.447 176.300 -0.157 0.000 1.063 76 M CA 1.573 56.713 55.300 -0.267 0.000 1.119 76 M CB -1.357 30.892 32.600 -0.585 0.000 1.377 76 M HN 0.267 nan 8.290 nan 0.000 0.415 77 R N 0.784 121.206 120.500 -0.129 0.000 2.073 77 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 77 R C 2.165 178.439 176.300 -0.043 0.000 1.134 77 R CA 1.561 57.622 56.100 -0.066 0.000 0.952 77 R CB 0.041 30.313 30.300 -0.047 0.000 0.850 77 R HN 0.324 nan 8.270 nan 0.000 0.433 78 K N -0.126 120.245 120.400 -0.049 0.000 2.057 78 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 78 K C 2.130 178.715 176.600 -0.024 0.000 1.049 78 K CA 1.430 57.701 56.287 -0.027 0.000 0.931 78 K CB -0.175 32.303 32.500 -0.036 0.000 0.714 78 K HN 0.206 nan 8.250 nan 0.000 0.440 79 A N 1.805 124.586 122.820 -0.064 0.000 1.858 79 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 79 A C 2.077 179.648 177.584 -0.021 0.000 1.190 79 A CA 1.444 53.441 52.037 -0.065 0.000 0.617 79 A CB -0.427 18.512 19.000 -0.102 0.000 0.827 79 A HN 0.211 nan 8.150 nan 0.000 0.443 80 R N -0.667 119.827 120.500 -0.011 0.000 2.148 80 R HA 0.073 4.413 4.340 -0.000 0.000 0.227 80 R C 1.925 178.229 176.300 0.007 0.000 1.103 80 R CA 1.059 57.171 56.100 0.019 0.000 0.983 80 R CB -0.388 29.925 30.300 0.021 0.000 0.874 80 R HN 0.490 nan 8.270 nan 0.000 0.451 81 L N -0.095 121.130 121.223 0.004 0.000 2.179 81 L HA -0.032 4.307 4.340 -0.000 0.000 0.208 81 L C 2.571 179.453 176.870 0.020 0.000 1.096 81 L CA 0.796 55.642 54.840 0.011 0.000 0.779 81 L CB -0.403 41.666 42.059 0.016 0.000 0.922 81 L HN 0.207 nan 8.230 nan 0.000 0.443 82 A N 0.088 122.925 122.820 0.029 0.000 1.898 82 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 82 A C 2.127 179.671 177.584 -0.066 0.000 1.181 82 A CA 1.376 53.433 52.037 0.035 0.000 0.620 82 A CB -0.352 18.690 19.000 0.070 0.000 0.819 82 A HN 0.399 nan 8.150 nan 0.000 0.442 83 E N -0.516 119.654 120.200 -0.050 0.000 2.085 83 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 83 E C 2.324 178.869 176.600 -0.091 0.000 0.994 83 E CA 0.970 57.340 56.400 -0.050 0.000 0.801 83 E CB -0.155 29.587 29.700 0.069 0.000 0.743 83 E HN 0.385 nan 8.360 nan 0.000 0.453 84 R N 0.356 120.819 120.500 -0.062 0.000 2.075 84 R HA -0.117 4.222 4.340 -0.000 0.000 0.232 84 R C 2.485 178.754 176.300 -0.052 0.000 1.126 84 R CA 0.723 56.784 56.100 -0.065 0.000 0.963 84 R CB -0.488 29.790 30.300 -0.037 0.000 0.858 84 R HN 0.186 nan 8.270 nan 0.000 0.435 85 L N 1.101 122.307 121.223 -0.028 0.000 2.056 85 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 85 L C 2.085 178.934 176.870 -0.034 0.000 1.078 85 L CA 1.522 56.360 54.840 -0.002 0.000 0.749 85 L CB -0.425 41.670 42.059 0.061 0.000 0.901 85 L HN 0.064 nan 8.230 nan 0.000 0.433 86 L N -1.106 120.057 121.223 -0.100 0.000 2.131 86 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 86 L C 2.193 179.000 176.870 -0.104 0.000 1.092 86 L CA 1.596 56.348 54.840 -0.148 0.000 0.759 86 L CB -0.863 41.032 42.059 -0.272 0.000 0.903 86 L HN 0.309 nan 8.230 nan 0.000 0.435 87 T N -1.506 112.985 114.554 -0.105 0.000 2.866 87 T HA -0.077 4.273 4.350 -0.000 0.000 0.250 87 T C 1.378 176.035 174.700 -0.072 0.000 1.033 87 T CA 0.995 63.034 62.100 -0.102 0.000 1.145 87 T CB -0.102 68.675 68.868 -0.151 0.000 0.866 87 T HN 0.248 nan 8.240 nan 0.000 0.434 88 D N 0.827 121.190 120.400 -0.063 0.000 2.178 88 D HA 0.068 4.708 4.640 -0.000 0.000 0.202 88 D C 1.827 178.111 176.300 -0.025 0.000 0.974 88 D CA 0.880 54.854 54.000 -0.043 0.000 0.841 88 D CB 0.061 40.838 40.800 -0.037 0.000 0.953 88 D HN 0.397 nan 8.370 nan 0.000 0.478 89 I N -0.616 119.944 120.570 -0.018 0.000 3.673 89 I HA 0.075 4.245 4.170 -0.000 0.000 0.281 89 I C 2.010 178.128 176.117 0.003 0.000 1.182 89 I CA 0.061 61.360 61.300 -0.002 0.000 1.391 89 I CB 0.513 38.520 38.000 0.011 0.000 1.383 89 I HN -0.184 nan 8.210 nan 0.000 0.456 90 I N 1.128 121.700 120.570 0.003 0.000 2.500 90 I HA -0.005 4.165 4.170 -0.000 0.000 0.252 90 I C 1.560 177.674 176.117 -0.005 0.000 1.142 90 I CA 1.089 62.396 61.300 0.011 0.000 1.451 90 I CB -0.440 37.572 38.000 0.020 0.000 1.093 90 I HN 0.480 nan 8.210 nan 0.000 0.430 91 G N 2.077 110.863 108.800 -0.023 0.000 2.160 91 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 91 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 91 G C 0.052 174.936 174.900 -0.028 0.000 1.022 91 G CA -0.026 45.059 45.100 -0.025 0.000 0.741 91 G HN 0.261 nan 8.290 nan 0.000 0.508 92 L N 1.115 122.313 121.223 -0.042 0.000 2.455 92 L HA 0.547 4.887 4.340 -0.000 0.000 0.272 92 L C 0.660 177.510 176.870 -0.034 0.000 1.174 92 L CA -0.429 54.385 54.840 -0.042 0.000 0.869 92 L CB 0.674 42.685 42.059 -0.079 0.000 1.130 92 L HN 0.324 nan 8.230 nan 0.000 0.474 93 D N 3.685 124.075 120.400 -0.017 0.000 2.581 93 D HA -0.174 4.466 4.640 -0.000 0.000 0.238 93 D C 1.319 177.621 176.300 0.004 0.000 1.145 93 D CA 0.364 54.360 54.000 -0.007 0.000 0.866 93 D CB 0.421 41.223 40.800 0.003 0.000 1.151 93 D HN 0.614 nan 8.370 nan 0.000 0.500 94 I N 4.030 124.602 120.570 0.003 0.000 2.381 94 I HA -0.307 3.863 4.170 -0.000 0.000 0.255 94 I C 1.403 177.591 176.117 0.117 0.000 1.140 94 I CA 1.447 62.767 61.300 0.032 0.000 1.404 94 I CB -0.348 37.655 38.000 0.004 0.000 1.075 94 I HN 0.503 nan 8.210 nan 0.000 0.433 95 N N 0.502 119.248 118.700 0.077 0.000 2.550 95 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 95 N C 1.071 176.622 175.510 0.068 0.000 1.110 95 N CA 0.622 53.718 53.050 0.076 0.000 0.912 95 N CB 0.031 38.543 38.487 0.042 0.000 0.968 95 N HN 0.509 nan 8.380 nan 0.000 0.448 96 K N -0.256 120.179 120.400 0.059 0.000 2.412 96 K HA 0.210 4.530 4.320 -0.000 0.000 0.202 96 K C 1.770 178.383 176.600 0.022 0.000 1.102 96 K CA 0.065 56.371 56.287 0.032 0.000 1.027 96 K CB 0.163 32.665 32.500 0.003 0.000 0.931 96 K HN -0.092 nan 8.250 nan 0.000 0.557 97 V N 2.055 122.012 119.914 0.071 0.000 2.343 97 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 97 V C 2.559 178.711 176.094 0.096 0.000 1.051 97 V CA 1.990 64.326 62.300 0.061 0.000 1.036 97 V CB -0.726 31.172 31.823 0.125 0.000 0.654 97 V HN 0.470 nan 8.190 nan 0.000 0.451 98 H N 0.288 119.414 119.070 0.094 0.000 2.321 98 H HA -0.177 4.379 4.556 -0.000 0.000 0.300 98 H C 2.053 177.333 175.328 -0.079 0.000 1.087 98 H CA 2.075 58.080 56.048 -0.072 0.000 1.319 98 H CB -0.066 29.508 29.762 -0.314 0.000 1.379 98 H HN 0.414 nan 8.280 nan 0.000 0.501 99 D N 0.283 120.657 120.400 -0.044 0.000 2.144 99 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 99 D C 2.210 178.435 176.300 -0.127 0.000 0.978 99 D CA 0.932 54.885 54.000 -0.079 0.000 0.833 99 D CB -0.145 40.673 40.800 0.029 0.000 0.961 99 D HN 0.450 nan 8.370 nan 0.000 0.470 100 E N 1.181 121.283 120.200 -0.164 0.000 2.031 100 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 100 E C 1.979 178.336 176.600 -0.405 0.000 0.994 100 E CA 1.495 57.720 56.400 -0.292 0.000 0.800 100 E CB -0.314 29.116 29.700 -0.450 0.000 0.752 100 E HN 0.131 nan 8.360 nan 0.000 0.447 101 A N 0.757 123.340 122.820 -0.394 0.000 1.978 101 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 101 A C 2.079 179.555 177.584 -0.180 0.000 1.170 101 A CA 1.900 53.769 52.037 -0.280 0.000 0.636 101 A CB -0.842 18.042 19.000 -0.193 0.000 0.810 101 A HN 0.375 nan 8.150 nan 0.000 0.448 102 D N -0.571 119.684 120.400 -0.241 0.000 2.221 102 D HA -0.130 4.510 4.640 -0.000 0.000 0.204 102 D C 2.163 178.465 176.300 0.004 0.000 0.982 102 D CA 1.050 54.939 54.000 -0.185 0.000 0.857 102 D CB -0.074 40.578 40.800 -0.248 0.000 0.934 102 D HN 0.525 nan 8.370 nan 0.000 0.475 103 R N -1.210 119.342 120.500 0.086 0.000 2.087 103 R HA -0.015 4.325 4.340 -0.000 0.000 0.216 103 R C 2.300 178.779 176.300 0.299 0.000 1.114 103 R CA 0.448 56.700 56.100 0.253 0.000 1.002 103 R CB -0.326 30.134 30.300 0.268 0.000 0.903 103 R HN 0.212 nan 8.270 nan 0.000 0.445 104 W N 2.638 123.907 121.300 -0.051 0.000 2.363 104 W HA -0.153 4.507 4.660 -0.000 0.000 0.296 104 W C 2.060 178.503 176.519 -0.127 0.000 1.212 104 W CA 1.241 58.549 57.345 -0.061 0.000 1.260 104 W CB -0.693 28.736 29.460 -0.053 0.000 1.131 104 W HN 0.308 nan 8.180 nan 0.000 0.530 105 E N -0.787 119.398 120.200 -0.025 0.000 2.219 105 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 105 E C 1.325 177.749 176.600 -0.294 0.000 0.998 105 E CA 1.755 58.021 56.400 -0.224 0.000 0.818 105 E CB -0.821 28.643 29.700 -0.393 0.000 0.741 105 E HN 0.358 nan 8.360 nan 0.000 0.477 106 H N 0.261 119.366 119.070 0.059 0.000 2.553 106 H HA 0.105 4.661 4.556 -0.000 0.000 0.265 106 H C 1.711 177.045 175.328 0.011 0.000 0.964 106 H CA 1.146 57.212 56.048 0.030 0.000 1.156 106 H CB 1.060 30.840 29.762 0.029 0.000 1.411 106 H HN 0.319 nan 8.280 nan 0.000 0.558 107 V N -3.190 116.763 119.914 0.064 0.000 3.398 107 V HA 0.289 4.408 4.120 -0.000 0.000 0.298 107 V C 0.626 176.701 176.094 -0.033 0.000 1.496 107 V CA -0.238 62.065 62.300 0.005 0.000 1.044 107 V CB 0.041 31.838 31.823 -0.042 0.000 0.880 107 V HN -0.047 nan 8.190 nan 0.000 0.443 108 M N 3.059 122.650 119.600 -0.015 0.000 2.185 108 M HA 0.455 4.935 4.480 -0.000 0.000 0.357 108 M C 0.627 176.920 176.300 -0.012 0.000 1.260 108 M CA 0.266 55.556 55.300 -0.018 0.000 1.124 108 M CB 1.517 34.128 32.600 0.018 0.000 1.600 108 M HN 0.531 nan 8.290 nan 0.000 0.467 109 S N 0.940 116.629 115.700 -0.019 0.000 2.632 109 S HA 0.230 4.700 4.470 -0.000 0.000 0.271 109 S C 0.360 174.956 174.600 -0.006 0.000 1.260 109 S CA -0.857 57.336 58.200 -0.013 0.000 1.010 109 S CB 1.112 64.301 63.200 -0.018 0.000 0.965 109 S HN 0.661 nan 8.310 nan 0.000 0.534 110 D N 1.276 121.674 120.400 -0.004 0.000 2.149 110 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 110 D C 1.692 177.991 176.300 -0.001 0.000 0.990 110 D CA 1.569 55.568 54.000 -0.001 0.000 0.839 110 D CB -0.329 40.471 40.800 -0.000 0.000 0.948 110 D HN 0.723 nan 8.370 nan 0.000 0.460 111 E N 0.082 120.280 120.200 -0.004 0.000 2.058 111 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 111 E C 2.279 178.877 176.600 -0.003 0.000 0.997 111 E CA 0.417 56.815 56.400 -0.004 0.000 0.801 111 E CB -0.391 29.305 29.700 -0.008 0.000 0.746 111 E HN 0.097 nan 8.360 nan 0.000 0.450 112 V N 1.130 121.041 119.914 -0.005 0.000 2.407 112 V HA -0.251 3.868 4.120 -0.000 0.000 0.248 112 V C 1.991 178.091 176.094 0.010 0.000 1.055 112 V CA 1.806 64.106 62.300 -0.000 0.000 1.049 112 V CB -0.433 31.387 31.823 -0.006 0.000 0.662 112 V HN 0.278 nan 8.190 nan 0.000 0.455 113 E N -0.166 120.040 120.200 0.010 0.000 2.058 113 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 113 E C 2.442 179.048 176.600 0.010 0.000 0.997 113 E CA 1.429 57.836 56.400 0.012 0.000 0.801 113 E CB -0.187 29.517 29.700 0.007 0.000 0.746 113 E HN 0.371 nan 8.360 nan 0.000 0.450 114 R N 0.606 121.110 120.500 0.006 0.000 2.096 114 R HA -0.120 4.220 4.340 -0.000 0.000 0.240 114 R C 2.305 178.609 176.300 0.006 0.000 1.139 114 R CA 1.361 57.464 56.100 0.005 0.000 0.952 114 R CB -0.004 30.298 30.300 0.003 0.000 0.854 114 R HN -0.011 nan 8.270 nan 0.000 0.436 115 R N 0.234 120.738 120.500 0.007 0.000 2.081 115 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 115 R C 2.266 178.573 176.300 0.012 0.000 1.131 115 R CA 1.291 57.395 56.100 0.008 0.000 0.960 115 R CB -0.851 29.453 30.300 0.007 0.000 0.856 115 R HN 0.333 nan 8.270 nan 0.000 0.436 116 L N 0.266 121.499 121.223 0.016 0.000 2.083 116 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 116 L C 2.436 179.314 176.870 0.013 0.000 1.083 116 L CA 0.887 55.739 54.840 0.020 0.000 0.752 116 L CB -0.535 41.542 42.059 0.029 0.000 0.899 116 L HN -0.052 nan 8.230 nan 0.000 0.433 117 V N 0.111 120.031 119.914 0.010 0.000 2.343 117 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 117 V C 2.427 178.525 176.094 0.005 0.000 1.051 117 V CA 1.775 64.079 62.300 0.007 0.000 1.036 117 V CB -0.483 31.344 31.823 0.006 0.000 0.654 117 V HN 0.456 nan 8.190 nan 0.000 0.451 118 K N -0.512 119.892 120.400 0.006 0.000 2.155 118 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 118 K C 1.966 178.569 176.600 0.005 0.000 1.052 118 K CA 1.047 57.336 56.287 0.005 0.000 0.948 118 K CB -0.136 32.367 32.500 0.004 0.000 0.728 118 K HN 0.352 nan 8.250 nan 0.000 0.448 119 V N 1.811 121.729 119.914 0.007 0.000 2.535 119 V HA -0.038 4.082 4.120 -0.000 0.000 0.246 119 V C 1.197 177.294 176.094 0.004 0.000 1.045 119 V CA 0.597 62.901 62.300 0.007 0.000 1.058 119 V CB -0.261 31.569 31.823 0.011 0.000 0.689 119 V HN 0.171 nan 8.190 nan 0.000 0.461 120 L N 0.895 122.120 121.223 0.004 0.000 2.426 120 L HA 0.155 4.495 4.340 -0.000 0.000 0.271 120 L C 1.852 178.720 176.870 -0.003 0.000 1.169 120 L CA -0.104 54.735 54.840 -0.001 0.000 0.836 120 L CB 0.181 42.239 42.059 -0.002 0.000 1.112 120 L HN 0.034 nan 8.230 nan 0.000 0.465 121 K N 1.833 122.228 120.400 -0.007 0.000 2.063 121 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 121 K C 0.219 176.814 176.600 -0.007 0.000 1.048 121 K CA 1.357 57.640 56.287 -0.008 0.000 0.928 121 K CB -0.052 32.442 32.500 -0.011 0.000 0.713 121 K HN 0.883 nan 8.250 nan 0.000 0.442 122 D N -1.909 118.486 120.400 -0.010 0.000 2.886 122 D HA 0.020 4.660 4.640 -0.000 0.000 0.216 122 D C -0.178 176.117 176.300 -0.009 0.000 1.256 122 D CA -0.511 53.484 54.000 -0.008 0.000 0.844 122 D CB 1.407 42.201 40.800 -0.009 0.000 1.669 122 D HN -0.146 nan 8.370 nan 0.000 0.513 123 V N 0.512 120.424 119.914 -0.004 0.000 2.887 123 V HA 0.276 4.396 4.120 -0.000 0.000 0.370 123 V C 1.123 177.219 176.094 0.003 0.000 1.322 123 V CA -0.067 62.232 62.300 -0.002 0.000 1.267 123 V CB -0.071 31.753 31.823 0.001 0.000 1.344 123 V HN 0.444 nan 8.190 nan 0.000 0.573 124 S N 1.939 117.640 115.700 0.002 0.000 2.355 124 S HA 0.061 4.531 4.470 -0.000 0.000 0.222 124 S C 0.992 175.599 174.600 0.012 0.000 1.031 124 S CA 1.646 59.850 58.200 0.007 0.000 0.993 124 S CB -0.102 63.101 63.200 0.005 0.000 0.859 124 S HN 0.948 nan 8.310 nan 0.000 0.453 125 R N 0.284 120.788 120.500 0.006 0.000 2.781 125 R HA 0.608 4.948 4.340 -0.000 0.000 0.269 125 R C -0.632 175.668 176.300 -0.000 0.000 1.025 125 R CA -0.782 55.326 56.100 0.014 0.000 0.914 125 R CB 1.043 31.356 30.300 0.021 0.000 1.236 125 R HN 0.167 nan 8.270 nan 0.000 0.465 126 S N -0.161 115.551 115.700 0.019 0.000 2.608 126 S HA 0.213 4.683 4.470 -0.000 0.000 0.261 126 S C -1.760 172.787 174.600 -0.088 0.000 1.314 126 S CA -0.939 57.261 58.200 0.001 0.000 0.992 126 S CB 0.826 64.091 63.200 0.108 0.000 0.935 126 S HN 0.520 nan 8.310 nan 0.000 0.564 127 P HA 0.087 nan 4.420 nan 0.000 0.226 127 P C 0.197 177.187 177.300 -0.516 0.000 1.153 127 P CA 0.952 63.777 63.100 -0.458 0.000 0.777 127 P CB -0.140 31.141 31.700 -0.699 0.000 0.794 128 F N -2.125 117.827 119.950 0.003 0.000 2.693 128 F HA 0.388 4.915 4.527 -0.000 0.000 0.303 128 F C 1.797 177.602 175.800 0.007 0.000 1.097 128 F CA 0.353 58.356 58.000 0.005 0.000 1.330 128 F CB -0.301 38.708 39.000 0.014 0.000 1.067 128 F HN -0.029 nan 8.300 nan 0.000 0.565 129 G N -0.112 108.748 108.800 0.099 0.000 2.213 129 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.236 129 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.236 129 G C 0.132 175.078 174.900 0.077 0.000 0.991 129 G CA -0.472 44.672 45.100 0.073 0.000 0.629 129 G HN 0.306 nan 8.290 nan 0.000 0.517 130 N N 1.989 120.753 118.700 0.107 0.000 2.518 130 N HA 0.441 5.181 4.740 -0.000 0.000 0.283 130 N C -2.905 172.653 175.510 0.081 0.000 1.119 130 N CA -1.124 51.985 53.050 0.099 0.000 0.983 130 N CB 1.236 39.798 38.487 0.125 0.000 1.139 130 N HN 0.092 nan 8.380 nan 0.000 0.465 131 P HA 0.160 nan 4.420 nan 0.000 0.271 131 P C -0.129 177.210 177.300 0.065 0.000 1.216 131 P CA 0.119 63.257 63.100 0.063 0.000 0.776 131 P CB 0.653 32.392 31.700 0.066 0.000 0.881 132 I N 5.496 126.091 120.570 0.043 0.000 2.308 132 I HA 0.180 4.350 4.170 -0.000 0.000 0.293 132 I C -1.481 174.655 176.117 0.031 0.000 1.078 132 I CA -1.883 59.433 61.300 0.028 0.000 1.292 132 I CB 0.655 38.664 38.000 0.015 0.000 1.423 132 I HN 0.220 nan 8.210 nan 0.000 0.493 133 P HA 0.162 nan 4.420 nan 0.000 0.277 133 P C 0.694 178.008 177.300 0.023 0.000 1.271 133 P CA -0.013 63.118 63.100 0.051 0.000 0.795 133 P CB 0.910 32.670 31.700 0.100 0.000 1.101 134 G N -0.220 108.603 108.800 0.038 0.000 2.200 134 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.267 134 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.267 134 G C 0.955 175.865 174.900 0.016 0.000 0.993 134 G CA 0.612 45.727 45.100 0.025 0.000 0.701 134 G HN 0.475 nan 8.290 nan 0.000 0.524 135 L N -0.471 120.762 121.223 0.017 0.000 2.079 135 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 135 L C 2.520 179.397 176.870 0.013 0.000 1.081 135 L CA 1.851 56.699 54.840 0.013 0.000 0.752 135 L CB -0.338 41.729 42.059 0.013 0.000 0.896 135 L HN 0.188 nan 8.230 nan 0.000 0.433 136 D N -0.263 120.146 120.400 0.016 0.000 2.183 136 D HA -0.135 4.505 4.640 -0.000 0.000 0.203 136 D C 2.052 178.361 176.300 0.014 0.000 0.969 136 D CA 0.939 54.948 54.000 0.014 0.000 0.842 136 D CB 0.056 40.865 40.800 0.016 0.000 0.957 136 D HN 0.329 nan 8.370 nan 0.000 0.484 137 E N 0.605 120.815 120.200 0.016 0.000 2.208 137 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 137 E C 0.794 177.401 176.600 0.011 0.000 0.988 137 E CA -0.131 56.278 56.400 0.015 0.000 0.828 137 E CB -0.195 29.517 29.700 0.019 0.000 0.763 137 E HN 0.078 nan 8.360 nan 0.000 0.478 138 L N 0.895 122.124 121.223 0.010 0.000 2.838 138 L HA 0.236 4.576 4.340 -0.000 0.000 0.287 138 L C 0.383 177.257 176.870 0.006 0.000 1.124 138 L CA 1.086 55.930 54.840 0.007 0.000 1.091 138 L CB -0.965 41.097 42.059 0.005 0.000 1.448 138 L HN 0.165 nan 8.230 nan 0.000 0.455 139 G N 0.000 108.804 108.800 0.006 0.000 5.446 139 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 139 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 139 G CA 0.000 45.103 45.100 0.005 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925