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 1rty_1_A DATA FIRST_RESID 22 DATA SEQUENCE KDSLRVESYG TIDELNSFIG LALAELSGQP GFEDLTAELL TIQHELFDCG DATA SEQUENCE GDLAIVTXXX DYKLTEESVS FLETRIDAYT AEAPELKKFI LPGGSKCASL DATA SEQUENCE LHIARTITRR AERRVVALXK SEEIHETVLR YLNRLSDYFF AGARVVNARS DATA SEQUENCE GIGDVEYERS A 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.600 176.600 -0.001 0.000 0.988 22 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 22 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 23 D N 1.113 121.515 120.400 0.004 0.000 7.535 23 D HA -0.174 4.468 4.640 0.002 0.000 0.259 23 D C 0.478 176.787 176.300 0.014 0.000 2.071 23 D CA 1.303 55.309 54.000 0.011 0.000 1.897 23 D CB -0.021 40.788 40.800 0.015 0.000 0.821 23 D HN 0.408 nan 8.370 nan 0.000 0.521 24 S N 2.846 118.555 115.700 0.015 0.000 2.368 24 S HA -0.123 4.348 4.470 0.002 0.000 0.225 24 S C 2.140 176.757 174.600 0.027 0.000 1.030 24 S CA 1.381 59.593 58.200 0.019 0.000 0.999 24 S CB -0.169 63.040 63.200 0.016 0.000 0.844 24 S HN 0.506 nan 8.310 nan 0.000 0.459 25 L N 0.731 121.970 121.223 0.026 0.000 2.042 25 L HA -0.117 4.224 4.340 0.002 0.000 0.210 25 L C 2.931 179.826 176.870 0.041 0.000 1.076 25 L CA 1.793 56.651 54.840 0.030 0.000 0.749 25 L CB -0.471 41.604 42.059 0.025 0.000 0.893 25 L HN 0.325 nan 8.230 nan 0.000 0.432 26 R N -0.304 120.222 120.500 0.043 0.000 2.062 26 R HA -0.098 4.243 4.340 0.002 0.000 0.229 26 R C 2.263 178.611 176.300 0.081 0.000 1.128 26 R CA 1.091 57.227 56.100 0.060 0.000 0.960 26 R CB -0.093 30.238 30.300 0.051 0.000 0.855 26 R HN 0.096 nan 8.270 nan 0.000 0.432 27 V N 1.084 121.033 119.914 0.059 0.000 2.407 27 V HA -0.203 3.918 4.120 0.002 0.000 0.248 27 V C 2.149 178.301 176.094 0.096 0.000 1.055 27 V CA 2.052 64.391 62.300 0.065 0.000 1.049 27 V CB -0.427 31.410 31.823 0.024 0.000 0.662 27 V HN 0.388 nan 8.190 nan 0.000 0.455 28 E N 0.423 120.664 120.200 0.070 0.000 2.110 28 E HA -0.167 4.184 4.350 0.002 0.000 0.193 28 E C 2.279 178.923 176.600 0.073 0.000 0.988 28 E CA 1.766 58.204 56.400 0.064 0.000 0.804 28 E CB -0.258 29.468 29.700 0.044 0.000 0.745 28 E HN 0.564 nan 8.360 nan 0.000 0.458 29 S N -0.796 114.951 115.700 0.077 0.000 2.371 29 S HA -0.095 4.376 4.470 0.002 0.000 0.224 29 S C 1.590 176.228 174.600 0.063 0.000 1.029 29 S CA 0.869 59.106 58.200 0.061 0.000 0.978 29 S CB -0.550 62.682 63.200 0.053 0.000 0.833 29 S HN 0.453 nan 8.310 nan 0.000 0.466 30 Y N 2.591 122.895 120.300 0.007 0.000 2.181 30 Y HA -0.076 4.475 4.550 0.001 0.000 0.288 30 Y C 2.367 178.269 175.900 0.004 0.000 1.146 30 Y CA 1.299 59.395 58.100 -0.005 0.000 1.164 30 Y CB -0.978 37.468 38.460 -0.023 0.000 0.982 30 Y HN 0.222 nan 8.280 nan 0.000 0.515 31 G N -1.614 107.340 108.800 0.257 0.000 2.408 31 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 31 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 31 G C 1.619 176.569 174.900 0.084 0.000 1.150 31 G CA 1.361 46.572 45.100 0.184 0.000 0.776 31 G HN 0.420 nan 8.290 nan 0.000 0.542 32 T N 1.006 115.594 114.554 0.057 0.000 2.951 32 T HA 0.090 4.442 4.350 0.002 0.000 0.268 32 T C 2.287 177.002 174.700 0.025 0.000 1.073 32 T CA 0.357 62.483 62.100 0.044 0.000 1.134 32 T CB -0.004 68.886 68.868 0.036 0.000 0.884 32 T HN 0.238 nan 8.240 nan 0.000 0.479 33 I N 1.070 121.622 120.570 -0.030 0.000 2.500 33 I HA -0.077 4.094 4.170 0.002 0.000 0.252 33 I C 2.445 178.522 176.117 -0.068 0.000 1.142 33 I CA 1.041 62.303 61.300 -0.062 0.000 1.451 33 I CB -0.183 37.719 38.000 -0.164 0.000 1.093 33 I HN 0.165 nan 8.210 nan 0.000 0.430 34 D N 1.120 121.455 120.400 -0.108 0.000 2.117 34 D HA -0.247 4.394 4.640 0.002 0.000 0.198 34 D C 2.049 178.378 176.300 0.050 0.000 0.982 34 D CA 1.384 55.361 54.000 -0.039 0.000 0.828 34 D CB 0.024 40.840 40.800 0.026 0.000 0.967 34 D HN 0.261 nan 8.370 nan 0.000 0.464 35 E N -0.194 120.055 120.200 0.081 0.000 2.058 35 E HA -0.175 4.176 4.350 0.002 0.000 0.194 35 E C 2.251 178.995 176.600 0.239 0.000 0.997 35 E CA 0.663 57.155 56.400 0.154 0.000 0.801 35 E CB -0.264 29.539 29.700 0.172 0.000 0.746 35 E HN 0.297 nan 8.360 nan 0.000 0.450 36 L N 1.461 122.784 121.223 0.168 0.000 1.989 36 L HA -0.233 4.108 4.340 0.002 0.000 0.211 36 L C 2.192 179.164 176.870 0.171 0.000 1.071 36 L CA 2.098 57.037 54.840 0.166 0.000 0.749 36 L CB -1.059 41.063 42.059 0.104 0.000 0.890 36 L HN 0.231 nan 8.230 nan 0.000 0.431 37 N N -0.050 118.723 118.700 0.121 0.000 2.137 37 N HA -0.177 4.564 4.740 0.002 0.000 0.190 37 N C 1.873 177.434 175.510 0.086 0.000 1.017 37 N CA 1.862 54.976 53.050 0.107 0.000 0.859 37 N CB -0.114 38.419 38.487 0.076 0.000 1.002 37 N HN 0.353 nan 8.380 nan 0.000 0.428 38 S N -0.389 115.348 115.700 0.063 0.000 2.348 38 S HA -0.065 4.406 4.470 0.002 0.000 0.221 38 S C 1.775 176.333 174.600 -0.071 0.000 1.033 38 S CA 1.018 59.198 58.200 -0.034 0.000 1.010 38 S CB -0.577 62.556 63.200 -0.112 0.000 0.891 38 S HN 0.368 nan 8.310 nan 0.000 0.442 39 F N 1.499 121.435 119.950 -0.024 0.000 2.202 39 F HA -0.079 4.449 4.527 0.002 0.000 0.301 39 F C 2.018 177.779 175.800 -0.066 0.000 1.082 39 F CA 0.825 58.794 58.000 -0.051 0.000 1.313 39 F CB -0.530 38.424 39.000 -0.077 0.000 1.024 39 F HN 0.166 nan 8.300 nan 0.000 0.495 40 I N -0.624 120.015 120.570 0.114 0.000 2.315 40 I HA -0.212 3.959 4.170 0.002 0.000 0.248 40 I C 2.760 178.915 176.117 0.064 0.000 1.117 40 I CA 1.304 62.650 61.300 0.077 0.000 1.404 40 I CB -1.087 37.002 38.000 0.148 0.000 1.071 40 I HN 0.179 nan 8.210 nan 0.000 0.419 41 G N 1.114 109.937 108.800 0.038 0.000 2.440 41 G HA2 -0.278 3.684 3.960 0.002 0.000 0.218 41 G HA3 -0.278 3.684 3.960 0.002 0.000 0.218 41 G C 1.646 176.543 174.900 -0.005 0.000 1.154 41 G CA 0.724 45.832 45.100 0.012 0.000 0.767 41 G HN 0.276 nan 8.290 nan 0.000 0.552 42 L N 1.136 122.341 121.223 -0.030 0.000 2.072 42 L HA 0.287 4.628 4.340 0.002 0.000 0.205 42 L C 3.009 179.876 176.870 -0.006 0.000 1.079 42 L CA 2.028 56.846 54.840 -0.035 0.000 0.752 42 L CB -0.647 41.367 42.059 -0.076 0.000 0.906 42 L HN 0.208 nan 8.230 nan 0.000 0.436 43 A N -0.637 122.188 122.820 0.009 0.000 1.930 43 A HA -0.166 4.155 4.320 0.002 0.000 0.217 43 A C 2.349 179.934 177.584 0.000 0.000 1.175 43 A CA 1.867 53.901 52.037 -0.004 0.000 0.627 43 A CB -0.872 18.118 19.000 -0.016 0.000 0.815 43 A HN 0.504 nan 8.150 nan 0.000 0.443 44 L N -0.851 120.390 121.223 0.030 0.000 2.056 44 L HA -0.140 4.202 4.340 0.002 0.000 0.207 44 L C 2.962 179.849 176.870 0.029 0.000 1.078 44 L CA 1.150 56.018 54.840 0.045 0.000 0.749 44 L CB -0.383 41.718 42.059 0.069 0.000 0.901 44 L HN 0.431 nan 8.230 nan 0.000 0.433 45 A N -0.322 122.508 122.820 0.017 0.000 1.908 45 A HA -0.303 4.018 4.320 0.002 0.000 0.218 45 A C 2.073 179.664 177.584 0.011 0.000 1.181 45 A CA 2.083 54.128 52.037 0.013 0.000 0.627 45 A CB -0.559 18.441 19.000 0.000 0.000 0.818 45 A HN 0.494 nan 8.150 nan 0.000 0.445 46 E N -0.020 120.179 120.200 -0.001 0.000 2.028 46 E HA -0.108 4.243 4.350 0.002 0.000 0.191 46 E C 1.865 178.460 176.600 -0.009 0.000 0.988 46 E CA 1.228 57.623 56.400 -0.008 0.000 0.799 46 E CB -0.392 29.293 29.700 -0.025 0.000 0.755 46 E HN 0.548 nan 8.360 nan 0.000 0.447 47 L N 0.253 121.454 121.223 -0.036 0.000 2.127 47 L HA -0.171 4.170 4.340 0.002 0.000 0.211 47 L C 2.240 179.152 176.870 0.070 0.000 1.089 47 L CA 1.260 56.068 54.840 -0.054 0.000 0.757 47 L CB -0.238 41.752 42.059 -0.114 0.000 0.899 47 L HN 0.102 nan 8.230 nan 0.000 0.434 48 S N -0.353 115.385 115.700 0.064 0.000 2.547 48 S HA -0.064 4.408 4.470 0.002 0.000 0.235 48 S C 1.799 176.447 174.600 0.080 0.000 0.980 48 S CA 0.877 59.126 58.200 0.082 0.000 0.941 48 S CB -0.169 63.067 63.200 0.060 0.000 0.763 48 S HN 0.623 nan 8.310 nan 0.000 0.532 49 G N 0.032 108.878 108.800 0.075 0.000 2.777 49 G HA2 0.143 4.105 3.960 0.002 0.000 0.211 49 G HA3 0.143 4.105 3.960 0.002 0.000 0.211 49 G C 0.222 175.176 174.900 0.090 0.000 1.149 49 G CA -0.027 45.114 45.100 0.067 0.000 0.785 49 G HN 0.362 nan 8.290 nan 0.000 0.536 50 Q N 0.410 120.302 119.800 0.154 0.000 2.377 50 Q HA 0.455 4.796 4.340 0.002 0.000 0.271 50 Q C -2.463 173.633 176.000 0.159 0.000 1.077 50 Q CA -1.938 53.972 55.803 0.178 0.000 0.820 50 Q CB 2.894 31.809 28.738 0.295 0.000 1.347 50 Q HN 0.033 nan 8.270 nan 0.000 0.444 51 P HA 0.267 nan 4.420 nan 0.000 0.276 51 P C 0.018 177.116 177.300 -0.338 0.000 1.252 51 P CA -0.064 62.986 63.100 -0.083 0.000 0.802 51 P CB 0.853 32.511 31.700 -0.071 0.000 1.035 52 G N -0.152 108.462 108.800 -0.310 0.000 2.132 52 G HA2 -0.229 3.732 3.960 0.002 0.000 0.234 52 G HA3 -0.229 3.732 3.960 0.002 0.000 0.234 52 G C -0.078 174.448 174.900 -0.624 0.000 0.989 52 G CA -0.216 44.590 45.100 -0.490 0.000 0.676 52 G HN 0.391 nan 8.290 nan 0.000 0.522 53 F N 0.063 120.019 119.950 0.010 0.000 2.811 53 F HA 0.400 4.927 4.527 0.000 0.000 0.342 53 F C 1.414 177.242 175.800 0.046 0.000 1.203 53 F CA -0.489 57.519 58.000 0.013 0.000 1.173 53 F CB 0.509 39.508 39.000 -0.001 0.000 1.094 53 F HN 0.053 nan 8.300 nan 0.000 0.510 54 E N 0.826 121.130 120.200 0.174 0.000 2.110 54 E HA -0.200 4.152 4.350 0.002 0.000 0.193 54 E C 1.874 178.577 176.600 0.172 0.000 0.988 54 E CA 1.863 58.349 56.400 0.145 0.000 0.804 54 E CB -0.227 29.528 29.700 0.091 0.000 0.745 54 E HN 0.432 nan 8.360 nan 0.000 0.458 55 D N 0.553 121.070 120.400 0.195 0.000 2.097 55 D HA -0.174 4.468 4.640 0.002 0.000 0.197 55 D C 1.962 178.442 176.300 0.300 0.000 0.984 55 D CA 0.893 55.037 54.000 0.241 0.000 0.826 55 D CB -0.765 40.194 40.800 0.265 0.000 0.973 55 D HN 0.224 nan 8.370 nan 0.000 0.460 56 L N 0.260 121.658 121.223 0.293 0.000 2.046 56 L HA -0.139 4.202 4.340 0.002 0.000 0.208 56 L C 2.665 179.685 176.870 0.250 0.000 1.077 56 L CA 1.622 56.625 54.840 0.272 0.000 0.747 56 L CB -0.698 41.425 42.059 0.106 0.000 0.896 56 L HN 0.103 nan 8.230 nan 0.000 0.432 57 T N -0.224 114.454 114.554 0.207 0.000 2.674 57 T HA -0.204 4.147 4.350 0.002 0.000 0.265 57 T C 1.975 176.776 174.700 0.169 0.000 1.039 57 T CA 1.467 63.669 62.100 0.169 0.000 1.150 57 T CB -0.269 68.688 68.868 0.148 0.000 0.864 57 T HN 0.461 nan 8.240 nan 0.000 0.427 58 A N 1.337 124.258 122.820 0.168 0.000 1.933 58 A HA -0.145 4.176 4.320 0.002 0.000 0.218 58 A C 2.171 179.853 177.584 0.163 0.000 1.175 58 A CA 1.735 53.858 52.037 0.143 0.000 0.628 58 A CB -0.521 18.554 19.000 0.125 0.000 0.814 58 A HN 0.604 nan 8.150 nan 0.000 0.444 59 E N -0.019 120.323 120.200 0.238 0.000 2.028 59 E HA -0.125 4.226 4.350 0.002 0.000 0.191 59 E C 1.945 178.668 176.600 0.206 0.000 0.988 59 E CA 1.171 57.735 56.400 0.273 0.000 0.799 59 E CB -0.330 29.639 29.700 0.447 0.000 0.755 59 E HN 0.607 nan 8.360 nan 0.000 0.447 60 L N 0.670 122.040 121.223 0.245 0.000 2.081 60 L HA -0.213 4.129 4.340 0.002 0.000 0.212 60 L C 2.597 179.581 176.870 0.190 0.000 1.080 60 L CA 0.560 55.543 54.840 0.239 0.000 0.754 60 L CB -0.438 41.775 42.059 0.257 0.000 0.893 60 L HN 0.205 nan 8.230 nan 0.000 0.433 61 L N -0.509 120.817 121.223 0.172 0.000 2.093 61 L HA -0.152 4.190 4.340 0.002 0.000 0.208 61 L C 2.436 179.464 176.870 0.262 0.000 1.085 61 L CA 1.952 56.899 54.840 0.179 0.000 0.755 61 L CB -0.633 41.521 42.059 0.158 0.000 0.904 61 L HN 0.093 nan 8.230 nan 0.000 0.435 62 T N -0.265 114.393 114.554 0.173 0.000 2.777 62 T HA -0.083 4.269 4.350 0.002 0.000 0.266 62 T C 1.967 176.756 174.700 0.150 0.000 1.040 62 T CA 1.707 63.871 62.100 0.107 0.000 1.141 62 T CB -0.227 68.619 68.868 -0.036 0.000 0.868 62 T HN 0.294 nan 8.240 nan 0.000 0.444 63 I N 1.142 121.803 120.570 0.152 0.000 2.286 63 I HA -0.219 3.952 4.170 0.002 0.000 0.248 63 I C 2.793 179.030 176.117 0.199 0.000 1.115 63 I CA 1.293 62.709 61.300 0.192 0.000 1.392 63 I CB -0.448 37.639 38.000 0.146 0.000 1.065 63 I HN 0.320 nan 8.210 nan 0.000 0.418 64 Q N -0.094 119.810 119.800 0.173 0.000 2.096 64 Q HA -0.223 4.118 4.340 0.002 0.000 0.204 64 Q C 2.235 178.282 176.000 0.077 0.000 0.982 64 Q CA 1.379 57.247 55.803 0.107 0.000 0.850 64 Q CB -0.235 28.521 28.738 0.030 0.000 0.901 64 Q HN 0.655 nan 8.270 nan 0.000 0.422 65 H N 0.541 119.636 119.070 0.041 0.000 2.321 65 H HA -0.087 4.470 4.556 0.001 0.000 0.300 65 H C 1.895 177.253 175.328 0.050 0.000 1.087 65 H CA 1.324 57.376 56.048 0.006 0.000 1.319 65 H CB 0.205 29.936 29.762 -0.051 0.000 1.379 65 H HN 0.392 nan 8.280 nan 0.000 0.501 66 E N 0.576 120.848 120.200 0.120 0.000 2.110 66 E HA -0.101 4.250 4.350 0.002 0.000 0.193 66 E C 2.413 178.955 176.600 -0.096 0.000 0.988 66 E CA 0.367 56.720 56.400 -0.078 0.000 0.804 66 E CB 0.041 29.565 29.700 -0.293 0.000 0.745 66 E HN 0.352 nan 8.360 nan 0.000 0.458 67 L N 0.052 121.295 121.223 0.033 0.000 2.141 67 L HA -0.136 4.205 4.340 0.002 0.000 0.209 67 L C 2.332 179.225 176.870 0.038 0.000 1.094 67 L CA 0.725 55.597 54.840 0.053 0.000 0.763 67 L CB -0.284 41.849 42.059 0.124 0.000 0.908 67 L HN 0.153 nan 8.230 nan 0.000 0.437 68 F N 1.361 121.280 119.950 -0.052 0.000 2.102 68 F HA -0.272 4.259 4.527 0.007 0.000 0.298 68 F C 2.186 177.977 175.800 -0.014 0.000 1.105 68 F CA 1.835 59.811 58.000 -0.040 0.000 1.239 68 F CB -0.093 38.897 39.000 -0.017 0.000 0.991 68 F HN 0.121 nan 8.300 nan 0.000 0.474 69 D N -0.097 120.452 120.400 0.248 0.000 2.117 69 D HA -0.194 4.447 4.640 0.002 0.000 0.197 69 D C 2.542 178.860 176.300 0.029 0.000 0.987 69 D CA 1.585 55.672 54.000 0.144 0.000 0.829 69 D CB -0.998 39.867 40.800 0.108 0.000 0.961 69 D HN 0.343 nan 8.370 nan 0.000 0.460 70 C N 0.873 120.149 119.300 -0.039 0.000 2.393 70 C HA -0.100 4.362 4.460 0.002 0.000 0.276 70 C C 2.834 177.788 174.990 -0.060 0.000 1.215 70 C CA 1.183 60.168 59.018 -0.055 0.000 1.743 70 C CB -1.275 26.425 27.740 -0.067 0.000 2.044 70 C HN 0.472 nan 8.230 nan 0.000 0.464 71 G N 0.271 108.962 108.800 -0.181 0.000 2.514 71 G HA2 -0.080 3.882 3.960 0.002 0.000 0.217 71 G HA3 -0.080 3.882 3.960 0.002 0.000 0.217 71 G C 1.832 176.776 174.900 0.075 0.000 1.198 71 G CA 1.296 46.216 45.100 -0.299 0.000 0.780 71 G HN 0.604 nan 8.290 nan 0.000 0.565 72 G N 0.736 109.550 108.800 0.022 0.000 2.469 72 G HA2 -0.231 3.731 3.960 0.002 0.000 0.219 72 G HA3 -0.231 3.731 3.960 0.002 0.000 0.219 72 G C 1.487 176.465 174.900 0.130 0.000 1.150 72 G CA 1.417 46.561 45.100 0.073 0.000 0.763 72 G HN 0.360 nan 8.290 nan 0.000 0.561 73 D N 0.303 120.789 120.400 0.142 0.000 2.178 73 D HA -0.043 4.598 4.640 0.002 0.000 0.201 73 D C 2.575 179.001 176.300 0.211 0.000 0.980 73 D CA 0.490 54.633 54.000 0.238 0.000 0.842 73 D CB -0.110 40.788 40.800 0.162 0.000 0.948 73 D HN 0.341 nan 8.370 nan 0.000 0.472 74 L N 0.166 121.469 121.223 0.135 0.000 2.270 74 L HA 0.086 4.427 4.340 0.002 0.000 0.210 74 L C 2.412 179.369 176.870 0.145 0.000 1.104 74 L CA 0.527 55.442 54.840 0.124 0.000 0.804 74 L CB -0.298 41.817 42.059 0.094 0.000 0.937 74 L HN -0.062 nan 8.230 nan 0.000 0.450 75 A N 0.464 123.381 122.820 0.163 0.000 2.015 75 A HA -0.025 4.297 4.320 0.002 0.000 0.219 75 A C 1.305 178.929 177.584 0.067 0.000 1.163 75 A CA 0.412 52.506 52.037 0.095 0.000 0.646 75 A CB -0.539 18.489 19.000 0.047 0.000 0.806 75 A HN 0.257 nan 8.150 nan 0.000 0.448 76 I N 0.866 121.499 120.570 0.105 0.000 2.752 76 I HA 0.036 4.207 4.170 0.002 0.000 0.289 76 I C 0.506 176.665 176.117 0.071 0.000 1.197 76 I CA 0.350 61.695 61.300 0.074 0.000 1.432 76 I CB 1.091 39.141 38.000 0.082 0.000 1.359 76 I HN 0.195 nan 8.210 nan 0.000 0.571 77 V N 1.449 121.378 119.914 0.024 0.000 3.187 77 V HA 0.265 4.387 4.120 0.002 0.000 0.402 77 V C -0.155 175.937 176.094 -0.004 0.000 1.457 77 V CA -0.413 61.900 62.300 0.022 0.000 1.409 77 V CB -0.007 31.827 31.823 0.019 0.000 1.218 77 V HN 0.792 nan 8.190 nan 0.000 0.595 83 Y N 1.032 121.208 120.300 -0.207 0.000 2.298 83 Y HA 0.399 4.949 4.550 0.001 0.000 0.329 83 Y C 1.754 177.571 175.900 -0.138 0.000 1.293 83 Y CA -0.096 57.830 58.100 -0.290 0.000 1.388 83 Y CB 1.019 38.949 38.460 -0.884 0.000 1.309 83 Y HN 0.272 nan 8.280 nan 0.000 0.544 84 K N 0.457 120.944 120.400 0.144 0.000 2.214 84 K HA 0.091 4.412 4.320 0.002 0.000 0.201 84 K C 0.023 176.702 176.600 0.132 0.000 1.049 84 K CA -0.066 56.291 56.287 0.117 0.000 0.978 84 K CB 0.086 32.658 32.500 0.120 0.000 0.842 84 K HN 0.395 nan 8.250 nan 0.000 0.474 85 L N 1.920 123.252 121.223 0.182 0.000 2.514 85 L HA -0.018 4.324 4.340 0.002 0.000 0.280 85 L C 0.063 177.043 176.870 0.183 0.000 1.223 85 L CA 1.243 56.152 54.840 0.116 0.000 0.864 85 L CB 0.845 42.924 42.059 0.034 0.000 1.118 85 L HN -0.072 nan 8.230 nan 0.000 0.494 86 T N 2.575 117.162 114.554 0.055 0.000 2.924 86 T HA 0.289 4.641 4.350 0.002 0.000 0.291 86 T C 0.770 175.489 174.700 0.032 0.000 1.045 86 T CA -0.586 61.553 62.100 0.065 0.000 1.015 86 T CB 1.121 70.013 68.868 0.041 0.000 1.103 86 T HN 0.717 nan 8.240 nan 0.000 0.496 87 E N 1.716 121.941 120.200 0.041 0.000 2.268 87 E HA -0.099 4.252 4.350 0.002 0.000 0.195 87 E C 1.554 178.189 176.600 0.058 0.000 0.995 87 E CA 1.003 57.425 56.400 0.036 0.000 0.836 87 E CB 0.198 29.918 29.700 0.033 0.000 0.763 87 E HN 0.617 nan 8.360 nan 0.000 0.491 88 E N 0.444 120.678 120.200 0.056 0.000 2.110 88 E HA -0.103 4.249 4.350 0.002 0.000 0.193 88 E C 2.102 178.773 176.600 0.118 0.000 0.988 88 E CA 1.062 57.505 56.400 0.072 0.000 0.804 88 E CB -0.131 29.596 29.700 0.045 0.000 0.745 88 E HN 0.023 nan 8.360 nan 0.000 0.458 89 S N -0.251 115.513 115.700 0.106 0.000 2.383 89 S HA -0.138 4.333 4.470 0.002 0.000 0.229 89 S C 2.060 176.852 174.600 0.320 0.000 1.030 89 S CA 1.070 59.385 58.200 0.192 0.000 1.002 89 S CB -0.197 63.044 63.200 0.068 0.000 0.829 89 S HN 0.080 nan 8.310 nan 0.000 0.467 90 V N 1.590 121.652 119.914 0.248 0.000 2.427 90 V HA -0.125 3.997 4.120 0.002 0.000 0.248 90 V C 2.329 178.482 176.094 0.099 0.000 1.051 90 V CA 1.747 64.153 62.300 0.178 0.000 1.048 90 V CB -0.821 31.068 31.823 0.110 0.000 0.666 90 V HN 0.424 nan 8.190 nan 0.000 0.456 91 S N -0.126 115.639 115.700 0.109 0.000 2.357 91 S HA -0.131 4.341 4.470 0.002 0.000 0.221 91 S C 1.790 176.443 174.600 0.088 0.000 1.031 91 S CA 1.402 59.648 58.200 0.076 0.000 0.982 91 S CB -0.475 62.772 63.200 0.078 0.000 0.853 91 S HN 0.553 nan 8.310 nan 0.000 0.458 92 F N 2.520 122.475 119.950 0.009 0.000 2.091 92 F HA -0.183 4.346 4.527 0.004 0.000 0.299 92 F C 1.742 177.532 175.800 -0.016 0.000 1.103 92 F CA 1.094 59.094 58.000 -0.001 0.000 1.228 92 F CB -0.562 38.444 39.000 0.010 0.000 0.984 92 F HN 0.055 nan 8.300 nan 0.000 0.477 93 L N 0.735 121.961 121.223 0.004 0.000 1.971 93 L HA -0.259 4.082 4.340 0.002 0.000 0.215 93 L C 2.424 179.216 176.870 -0.130 0.000 1.072 93 L CA 2.158 56.929 54.840 -0.115 0.000 0.758 93 L CB -1.300 40.674 42.059 -0.142 0.000 0.889 93 L HN 0.212 nan 8.230 nan 0.000 0.433 94 E N -1.203 118.941 120.200 -0.093 0.000 2.070 94 E HA -0.256 4.095 4.350 0.002 0.000 0.197 94 E C 1.998 178.517 176.600 -0.135 0.000 1.004 94 E CA 1.908 58.258 56.400 -0.085 0.000 0.805 94 E CB -0.364 29.304 29.700 -0.053 0.000 0.744 94 E HN 0.537 nan 8.360 nan 0.000 0.451 95 T N 1.191 115.633 114.554 -0.187 0.000 2.652 95 T HA -0.148 4.203 4.350 0.002 0.000 0.267 95 T C 1.766 176.265 174.700 -0.336 0.000 1.039 95 T CA 1.131 63.092 62.100 -0.233 0.000 1.153 95 T CB -0.113 68.602 68.868 -0.255 0.000 0.863 95 T HN 0.044 nan 8.240 nan 0.000 0.428 96 R N 0.880 121.086 120.500 -0.491 0.000 2.120 96 R HA 0.128 4.469 4.340 0.002 0.000 0.234 96 R C 2.402 178.390 176.300 -0.520 0.000 1.123 96 R CA 0.782 56.496 56.100 -0.644 0.000 0.975 96 R CB -1.091 28.858 30.300 -0.586 0.000 0.866 96 R HN 0.483 nan 8.270 nan 0.000 0.446 97 I N 0.970 121.412 120.570 -0.214 0.000 2.226 97 I HA -0.259 3.912 4.170 0.002 0.000 0.245 97 I C 1.601 177.669 176.117 -0.081 0.000 1.100 97 I CA 1.353 62.607 61.300 -0.077 0.000 1.374 97 I CB -0.284 37.705 38.000 -0.018 0.000 1.057 97 I HN 0.046 nan 8.210 nan 0.000 0.413 98 D N 1.109 121.436 120.400 -0.122 0.000 2.091 98 D HA -0.103 4.539 4.640 0.002 0.000 0.199 98 D C 2.315 178.556 176.300 -0.099 0.000 0.980 98 D CA 1.543 55.492 54.000 -0.085 0.000 0.831 98 D CB -0.291 40.459 40.800 -0.082 0.000 0.987 98 D HN 0.281 nan 8.370 nan 0.000 0.460 99 A N 0.472 123.176 122.820 -0.194 0.000 1.903 99 A HA -0.255 4.066 4.320 0.002 0.000 0.219 99 A C 2.193 179.735 177.584 -0.069 0.000 1.191 99 A CA 1.536 53.459 52.037 -0.189 0.000 0.638 99 A CB -1.324 17.470 19.000 -0.344 0.000 0.823 99 A HN 0.396 nan 8.150 nan 0.000 0.451 100 Y N -0.377 119.879 120.300 -0.074 0.000 2.220 100 Y HA -0.140 4.410 4.550 0.001 0.000 0.291 100 Y C 3.023 178.888 175.900 -0.059 0.000 1.129 100 Y CA 0.956 59.008 58.100 -0.081 0.000 1.161 100 Y CB -0.451 37.922 38.460 -0.146 0.000 0.997 100 Y HN 0.296 nan 8.280 nan 0.000 0.522 101 T N 0.135 114.755 114.554 0.109 0.000 2.788 101 T HA -0.230 4.121 4.350 0.002 0.000 0.268 101 T C 2.084 176.812 174.700 0.048 0.000 1.044 101 T CA 1.166 63.311 62.100 0.075 0.000 1.139 101 T CB -0.438 68.466 68.868 0.060 0.000 0.867 101 T HN 0.454 nan 8.240 nan 0.000 0.454 102 A N 1.400 124.240 122.820 0.032 0.000 1.854 102 A HA -0.077 4.244 4.320 0.002 0.000 0.214 102 A C 2.224 179.825 177.584 0.028 0.000 1.192 102 A CA 1.655 53.704 52.037 0.019 0.000 0.611 102 A CB -0.685 18.317 19.000 0.003 0.000 0.832 102 A HN 0.557 nan 8.150 nan 0.000 0.442 103 E N 0.134 120.362 120.200 0.047 0.000 2.130 103 E HA -0.094 4.258 4.350 0.002 0.000 0.196 103 E C 0.988 177.607 176.600 0.030 0.000 0.998 103 E CA 0.655 57.085 56.400 0.049 0.000 0.806 103 E CB -0.209 29.547 29.700 0.094 0.000 0.738 103 E HN 0.593 nan 8.360 nan 0.000 0.459 104 A N 1.891 124.728 122.820 0.028 0.000 2.351 104 A HA 0.299 4.620 4.320 0.002 0.000 0.257 104 A C -2.270 175.318 177.584 0.007 0.000 1.087 104 A CA -1.264 50.775 52.037 0.003 0.000 0.798 104 A CB 0.160 19.151 19.000 -0.015 0.000 1.033 104 A HN 0.129 nan 8.150 nan 0.000 0.488 105 P HA 0.115 nan 4.420 nan 0.000 0.271 105 P C -0.486 176.820 177.300 0.010 0.000 1.226 105 P CA -0.083 63.019 63.100 0.004 0.000 0.765 105 P CB 0.269 31.969 31.700 0.001 0.000 0.835 106 E N 4.185 124.392 120.200 0.010 0.000 2.652 106 E HA 0.044 4.395 4.350 0.002 0.000 0.255 106 E C 0.126 176.733 176.600 0.012 0.000 0.952 106 E CA -0.391 56.017 56.400 0.012 0.000 0.947 106 E CB -0.146 29.557 29.700 0.004 0.000 0.912 106 E HN 0.424 nan 8.360 nan 0.000 0.489 107 L N 0.474 121.708 121.223 0.019 0.000 2.357 107 L HA 0.418 4.759 4.340 0.002 0.000 0.273 107 L C 0.109 176.971 176.870 -0.013 0.000 1.080 107 L CA -0.915 53.935 54.840 0.017 0.000 0.803 107 L CB 1.098 43.188 42.059 0.050 0.000 1.174 107 L HN 0.530 nan 8.230 nan 0.000 0.443 108 K N 1.240 121.631 120.400 -0.016 0.000 2.564 108 K HA 0.319 4.640 4.320 0.002 0.000 0.201 108 K C -0.675 175.900 176.600 -0.042 0.000 1.086 108 K CA -0.357 55.910 56.287 -0.033 0.000 1.062 108 K CB 0.789 33.282 32.500 -0.011 0.000 0.849 108 K HN 0.549 nan 8.250 nan 0.000 0.529 109 K N 0.017 120.388 120.400 -0.049 0.000 2.579 109 K HA 0.322 4.643 4.320 0.002 0.000 0.284 109 K C -1.589 174.989 176.600 -0.036 0.000 0.990 109 K CA -0.700 55.573 56.287 -0.022 0.000 0.880 109 K CB 0.757 33.312 32.500 0.091 0.000 1.488 109 K HN -0.177 nan 8.250 nan 0.000 0.425 110 F N 2.486 122.483 119.950 0.078 0.000 2.538 110 F HA 0.305 4.833 4.527 0.002 0.000 0.371 110 F C 0.596 176.467 175.800 0.118 0.000 1.087 110 F CA 0.347 58.389 58.000 0.069 0.000 1.250 110 F CB 0.284 39.274 39.000 -0.017 0.000 1.110 110 F HN 0.198 nan 8.300 nan 0.000 0.570 111 I N 4.515 125.286 120.570 0.335 0.000 2.498 111 I HA 0.327 4.498 4.170 0.002 0.000 0.301 111 I C -0.445 175.799 176.117 0.213 0.000 0.984 111 I CA -0.726 60.731 61.300 0.261 0.000 1.204 111 I CB 1.349 39.501 38.000 0.253 0.000 1.362 111 I HN 0.301 nan 8.210 nan 0.000 0.471 112 L N 5.603 126.914 121.223 0.147 0.000 2.334 112 L HA 0.493 4.834 4.340 0.002 0.000 0.275 112 L C -2.379 174.492 176.870 0.001 0.000 1.036 112 L CA -2.002 52.878 54.840 0.066 0.000 0.807 112 L CB 0.861 42.976 42.059 0.094 0.000 1.231 112 L HN 0.226 nan 8.230 nan 0.000 0.438 113 P HA 0.250 nan 4.420 nan 0.000 0.267 113 P C 0.072 177.431 177.300 0.098 0.000 1.209 113 P CA 0.340 63.321 63.100 -0.198 0.000 0.763 113 P CB 0.817 32.364 31.700 -0.255 0.000 0.816 114 G N 0.976 109.941 108.800 0.276 0.000 2.332 114 G HA2 0.482 4.444 3.960 0.002 0.000 0.265 114 G HA3 0.482 4.444 3.960 0.002 0.000 0.265 114 G C -0.269 174.674 174.900 0.071 0.000 1.329 114 G CA 0.598 45.773 45.100 0.125 0.000 0.949 114 G HN 0.847 nan 8.290 nan 0.000 0.476 115 G N -1.016 107.803 108.800 0.032 0.000 2.715 115 G HA2 0.392 4.353 3.960 0.002 0.000 0.221 115 G HA3 0.392 4.353 3.960 0.002 0.000 0.221 115 G C 0.826 175.721 174.900 -0.009 0.000 1.204 115 G CA 1.047 46.149 45.100 0.003 0.000 1.063 115 G HN 2.551 nan 8.290 nan 0.000 0.586 116 S N 0.529 116.212 115.700 -0.028 0.000 2.608 116 S HA 0.480 4.951 4.470 0.002 0.000 0.261 116 S C 1.249 175.827 174.600 -0.035 0.000 1.314 116 S CA 0.806 58.991 58.200 -0.025 0.000 0.992 116 S CB 1.517 64.700 63.200 -0.028 0.000 0.935 116 S HN 0.821 nan 8.310 nan 0.000 0.564 117 K N -0.272 120.112 120.400 -0.027 0.000 2.097 117 K HA -0.059 4.262 4.320 0.002 0.000 0.206 117 K C 2.303 178.869 176.600 -0.057 0.000 1.049 117 K CA 1.559 57.830 56.287 -0.027 0.000 0.933 117 K CB -0.588 31.904 32.500 -0.014 0.000 0.717 117 K HN 0.690 nan 8.250 nan 0.000 0.442 118 C N 0.322 119.565 119.300 -0.095 0.000 2.436 118 C HA -0.120 4.341 4.460 0.002 0.000 0.277 118 C C 2.844 177.725 174.990 -0.182 0.000 1.241 118 C CA 0.990 59.911 59.018 -0.161 0.000 1.721 118 C CB -0.927 26.645 27.740 -0.280 0.000 2.043 118 C HN 0.557 nan 8.230 nan 0.000 0.472 119 A N 0.414 123.116 122.820 -0.197 0.000 1.978 119 A HA -0.157 4.164 4.320 0.002 0.000 0.220 119 A C 2.219 179.686 177.584 -0.195 0.000 1.170 119 A CA 2.253 54.140 52.037 -0.249 0.000 0.636 119 A CB -0.642 18.215 19.000 -0.239 0.000 0.810 119 A HN 0.595 nan 8.150 nan 0.000 0.448 120 S N -0.271 115.382 115.700 -0.080 0.000 2.383 120 S HA -0.028 4.443 4.470 0.002 0.000 0.227 120 S C 1.765 176.366 174.600 0.001 0.000 1.026 120 S CA 1.263 59.467 58.200 0.007 0.000 0.981 120 S CB -0.353 62.856 63.200 0.015 0.000 0.818 120 S HN 0.528 nan 8.310 nan 0.000 0.472 121 L N 0.919 122.120 121.223 -0.038 0.000 2.072 121 L HA -0.001 4.341 4.340 0.002 0.000 0.205 121 L C 2.167 178.982 176.870 -0.091 0.000 1.079 121 L CA 0.884 55.706 54.840 -0.030 0.000 0.752 121 L CB -0.481 41.564 42.059 -0.023 0.000 0.906 121 L HN 0.266 nan 8.230 nan 0.000 0.436 122 L N -1.177 119.968 121.223 -0.130 0.000 2.131 122 L HA -0.245 4.096 4.340 0.002 0.000 0.210 122 L C 2.430 179.225 176.870 -0.125 0.000 1.092 122 L CA 1.260 55.999 54.840 -0.168 0.000 0.759 122 L CB -0.573 41.416 42.059 -0.118 0.000 0.903 122 L HN 0.340 nan 8.230 nan 0.000 0.435 123 H N -0.687 118.325 119.070 -0.096 0.000 2.395 123 H HA -0.087 4.470 4.556 0.003 0.000 0.299 123 H C 2.383 177.652 175.328 -0.098 0.000 1.070 123 H CA 0.928 56.945 56.048 -0.052 0.000 1.356 123 H CB 0.292 30.031 29.762 -0.038 0.000 1.401 123 H HN 0.244 nan 8.280 nan 0.000 0.524 124 I N 0.377 120.937 120.570 -0.017 0.000 2.179 124 I HA -0.255 3.916 4.170 0.002 0.000 0.242 124 I C 2.751 178.712 176.117 -0.260 0.000 1.088 124 I CA 0.866 62.071 61.300 -0.157 0.000 1.357 124 I CB -0.260 37.633 38.000 -0.177 0.000 1.051 124 I HN 0.291 nan 8.210 nan 0.000 0.409 125 A N 0.786 123.412 122.820 -0.324 0.000 1.940 125 A HA -0.278 4.043 4.320 0.002 0.000 0.219 125 A C 2.442 179.805 177.584 -0.368 0.000 1.176 125 A CA 1.974 53.688 52.037 -0.538 0.000 0.631 125 A CB -0.721 17.567 19.000 -1.188 0.000 0.814 125 A HN 0.398 nan 8.150 nan 0.000 0.446 126 R N -0.297 120.118 120.500 -0.141 0.000 2.070 126 R HA -0.154 4.188 4.340 0.002 0.000 0.233 126 R C 2.411 178.759 176.300 0.081 0.000 1.137 126 R CA 2.417 58.624 56.100 0.178 0.000 0.945 126 R CB -0.700 29.790 30.300 0.316 0.000 0.845 126 R HN 0.649 nan 8.270 nan 0.000 0.430 127 T N -0.522 114.027 114.554 -0.008 0.000 2.821 127 T HA -0.060 4.292 4.350 0.002 0.000 0.267 127 T C 2.030 176.689 174.700 -0.068 0.000 1.046 127 T CA 1.086 63.161 62.100 -0.042 0.000 1.139 127 T CB -0.214 68.604 68.868 -0.083 0.000 0.871 127 T HN 0.133 nan 8.240 nan 0.000 0.454 128 I N 2.008 122.499 120.570 -0.132 0.000 2.315 128 I HA -0.087 4.084 4.170 0.002 0.000 0.248 128 I C 2.659 178.760 176.117 -0.026 0.000 1.117 128 I CA 1.210 62.433 61.300 -0.128 0.000 1.404 128 I CB -1.877 35.983 38.000 -0.234 0.000 1.071 128 I HN 0.330 nan 8.210 nan 0.000 0.419 129 T N 1.236 115.804 114.554 0.024 0.000 2.746 129 T HA -0.133 4.218 4.350 0.002 0.000 0.267 129 T C 2.057 176.796 174.700 0.065 0.000 1.039 129 T CA 1.082 63.244 62.100 0.102 0.000 1.142 129 T CB -0.140 68.865 68.868 0.229 0.000 0.866 129 T HN 0.261 nan 8.240 nan 0.000 0.444 130 R N 0.808 121.336 120.500 0.047 0.000 2.096 130 R HA -0.019 4.322 4.340 0.002 0.000 0.235 130 R C 2.583 178.889 176.300 0.010 0.000 1.127 130 R CA 1.182 57.297 56.100 0.026 0.000 0.968 130 R CB -0.389 29.919 30.300 0.014 0.000 0.861 130 R HN 0.367 nan 8.270 nan 0.000 0.440 131 R N 0.857 121.356 120.500 -0.001 0.000 2.066 131 R HA -0.071 4.270 4.340 0.002 0.000 0.232 131 R C 2.192 178.497 176.300 0.009 0.000 1.131 131 R CA 1.601 57.698 56.100 -0.005 0.000 0.955 131 R CB -0.342 29.945 30.300 -0.020 0.000 0.851 131 R HN 0.184 nan 8.270 nan 0.000 0.432 132 A N 0.703 123.534 122.820 0.019 0.000 1.933 132 A HA -0.218 4.103 4.320 0.002 0.000 0.218 132 A C 2.087 179.686 177.584 0.026 0.000 1.175 132 A CA 1.706 53.759 52.037 0.027 0.000 0.628 132 A CB -0.636 18.389 19.000 0.041 0.000 0.814 132 A HN 0.632 nan 8.150 nan 0.000 0.444 133 E N -0.214 120.002 120.200 0.027 0.000 2.051 133 E HA -0.209 4.142 4.350 0.002 0.000 0.192 133 E C 2.282 178.889 176.600 0.012 0.000 0.991 133 E CA 1.011 57.423 56.400 0.021 0.000 0.799 133 E CB -0.137 29.574 29.700 0.018 0.000 0.748 133 E HN 0.592 nan 8.360 nan 0.000 0.449 134 R N -0.017 120.488 120.500 0.009 0.000 2.103 134 R HA -0.124 4.218 4.340 0.002 0.000 0.242 134 R C 2.456 178.761 176.300 0.009 0.000 1.142 134 R CA 1.242 57.345 56.100 0.005 0.000 0.960 134 R CB -0.219 30.081 30.300 0.001 0.000 0.858 134 R HN 0.109 nan 8.270 nan 0.000 0.439 135 R N 0.280 120.787 120.500 0.013 0.000 2.075 135 R HA -0.046 4.295 4.340 0.002 0.000 0.232 135 R C 2.333 178.644 176.300 0.019 0.000 1.126 135 R CA 0.968 57.078 56.100 0.017 0.000 0.963 135 R CB -0.888 29.425 30.300 0.023 0.000 0.858 135 R HN 0.134 nan 8.270 nan 0.000 0.435 136 V N 0.904 120.829 119.914 0.017 0.000 2.358 136 V HA -0.175 3.946 4.120 0.002 0.000 0.246 136 V C 2.619 178.719 176.094 0.011 0.000 1.047 136 V CA 1.326 63.635 62.300 0.015 0.000 1.035 136 V CB -0.495 31.335 31.823 0.012 0.000 0.658 136 V HN -0.001 nan 8.190 nan 0.000 0.452 137 V N 0.465 120.384 119.914 0.008 0.000 2.252 137 V HA -0.323 3.799 4.120 0.002 0.000 0.249 137 V C 2.735 178.833 176.094 0.007 0.000 1.056 137 V CA 2.338 64.641 62.300 0.005 0.000 1.022 137 V CB -1.115 30.709 31.823 0.002 0.000 0.641 137 V HN 0.578 nan 8.190 nan 0.000 0.445 138 A N -0.671 122.155 122.820 0.009 0.000 1.972 138 A HA -0.078 4.243 4.320 0.002 0.000 0.219 138 A C 1.393 178.985 177.584 0.014 0.000 1.169 138 A CA 1.195 53.238 52.037 0.010 0.000 0.635 138 A CB -0.432 18.575 19.000 0.011 0.000 0.810 138 A HN 0.437 nan 8.150 nan 0.000 0.446 142 S N 1.137 116.847 115.700 0.016 0.000 2.458 142 S HA 0.034 4.505 4.470 0.002 0.000 0.223 142 S C 0.433 175.045 174.600 0.021 0.000 1.019 142 S CA 0.298 58.508 58.200 0.017 0.000 0.937 142 S CB -0.063 63.147 63.200 0.017 0.000 0.788 142 S HN 0.391 nan 8.310 nan 0.000 0.511 143 E N -0.558 119.657 120.200 0.025 0.000 2.429 143 E HA 0.336 4.687 4.350 0.002 0.000 0.280 143 E C -1.751 174.871 176.600 0.037 0.000 1.068 143 E CA -1.106 55.312 56.400 0.031 0.000 0.837 143 E CB 0.299 30.020 29.700 0.034 0.000 1.357 143 E HN -0.066 nan 8.360 nan 0.000 0.455 144 E N 1.239 121.467 120.200 0.047 0.000 2.384 144 E HA 0.297 4.648 4.350 0.002 0.000 0.266 144 E C 0.120 176.764 176.600 0.073 0.000 1.012 144 E CA 0.236 56.671 56.400 0.059 0.000 0.901 144 E CB 0.803 30.547 29.700 0.073 0.000 0.967 144 E HN 0.473 nan 8.360 nan 0.000 0.435 145 I N -1.800 118.804 120.570 0.057 0.000 3.095 145 I HA 0.248 4.419 4.170 0.002 0.000 0.310 145 I C -0.083 176.017 176.117 -0.029 0.000 1.196 145 I CA -1.039 60.281 61.300 0.033 0.000 0.985 145 I CB 2.232 40.236 38.000 0.007 0.000 1.250 145 I HN 0.389 nan 8.210 nan 0.000 0.446 146 H N 2.666 121.501 119.070 -0.391 0.000 3.232 146 H HA 0.108 4.665 4.556 0.002 0.000 0.254 146 H C 0.473 175.632 175.328 -0.282 0.000 1.213 146 H CA 0.306 55.974 56.048 -0.632 0.000 1.503 146 H CB 0.688 29.702 29.762 -1.247 0.000 1.563 146 H HN 0.747 nan 8.280 nan 0.000 0.490 147 E N 2.143 122.238 120.200 -0.176 0.000 2.219 147 E HA -0.156 4.195 4.350 0.002 0.000 0.198 147 E C 1.619 178.076 176.600 -0.239 0.000 0.998 147 E CA 1.648 57.954 56.400 -0.157 0.000 0.818 147 E CB 0.322 29.978 29.700 -0.073 0.000 0.741 147 E HN 0.684 nan 8.360 nan 0.000 0.477 148 T N -0.086 114.185 114.554 -0.473 0.000 2.803 148 T HA -0.155 4.196 4.350 0.002 0.000 0.269 148 T C 1.900 176.444 174.700 -0.261 0.000 1.052 148 T CA 1.018 62.873 62.100 -0.408 0.000 1.136 148 T CB -0.143 68.344 68.868 -0.635 0.000 0.864 148 T HN 0.026 nan 8.240 nan 0.000 0.467 149 V N 1.366 121.089 119.914 -0.318 0.000 2.343 149 V HA -0.093 4.028 4.120 0.002 0.000 0.247 149 V C 2.337 178.425 176.094 -0.011 0.000 1.051 149 V CA 1.240 63.473 62.300 -0.113 0.000 1.036 149 V CB -0.587 31.175 31.823 -0.102 0.000 0.654 149 V HN 0.355 nan 8.190 nan 0.000 0.451 150 L N -0.073 121.121 121.223 -0.049 0.000 2.141 150 L HA -0.086 4.255 4.340 0.002 0.000 0.209 150 L C 2.414 179.283 176.870 -0.002 0.000 1.094 150 L CA 1.815 56.645 54.840 -0.015 0.000 0.763 150 L CB -0.667 41.376 42.059 -0.027 0.000 0.908 150 L HN 0.158 nan 8.230 nan 0.000 0.437 151 R N -2.244 118.250 120.500 -0.010 0.000 2.062 151 R HA -0.151 4.191 4.340 0.002 0.000 0.226 151 R C 2.225 178.537 176.300 0.021 0.000 1.125 151 R CA 1.457 57.556 56.100 -0.003 0.000 0.966 151 R CB -0.610 29.682 30.300 -0.013 0.000 0.861 151 R HN 0.389 nan 8.270 nan 0.000 0.433 152 Y N 1.746 122.009 120.300 -0.063 0.000 2.081 152 Y HA -0.283 4.268 4.550 0.002 0.000 0.280 152 Y C 1.902 177.785 175.900 -0.027 0.000 1.163 152 Y CA 1.742 59.814 58.100 -0.046 0.000 1.135 152 Y CB -0.373 38.055 38.460 -0.052 0.000 0.970 152 Y HN -0.017 nan 8.280 nan 0.000 0.498 153 L N 0.396 121.650 121.223 0.052 0.000 2.079 153 L HA -0.280 4.061 4.340 0.002 0.000 0.210 153 L C 2.568 179.408 176.870 -0.050 0.000 1.081 153 L CA 1.683 56.521 54.840 -0.003 0.000 0.752 153 L CB -0.784 41.316 42.059 0.068 0.000 0.896 153 L HN 0.425 nan 8.230 nan 0.000 0.433 154 N N 0.494 119.170 118.700 -0.039 0.000 2.166 154 N HA -0.205 4.537 4.740 0.002 0.000 0.186 154 N C 1.990 177.465 175.510 -0.058 0.000 1.019 154 N CA 1.350 54.379 53.050 -0.035 0.000 0.856 154 N CB 0.174 38.646 38.487 -0.026 0.000 0.993 154 N HN 0.186 nan 8.380 nan 0.000 0.426 155 R N 0.480 120.914 120.500 -0.111 0.000 2.080 155 R HA 0.097 4.439 4.340 0.002 0.000 0.222 155 R C 2.075 178.282 176.300 -0.154 0.000 1.107 155 R CA 0.160 56.187 56.100 -0.122 0.000 0.980 155 R CB -1.021 29.190 30.300 -0.149 0.000 0.879 155 R HN 0.164 nan 8.270 nan 0.000 0.439 156 L N 0.870 121.912 121.223 -0.302 0.000 2.021 156 L HA -0.266 4.075 4.340 0.002 0.000 0.215 156 L C 1.983 178.803 176.870 -0.083 0.000 1.074 156 L CA 2.386 57.014 54.840 -0.355 0.000 0.760 156 L CB -0.906 40.922 42.059 -0.385 0.000 0.889 156 L HN 0.364 nan 8.230 nan 0.000 0.433 157 S N -1.951 113.796 115.700 0.079 0.000 2.400 157 S HA -0.203 4.268 4.470 0.002 0.000 0.232 157 S C 1.762 176.500 174.600 0.228 0.000 1.025 157 S CA 1.300 59.639 58.200 0.233 0.000 0.993 157 S CB -0.699 62.590 63.200 0.148 0.000 0.808 157 S HN 0.520 nan 8.310 nan 0.000 0.478 158 D N 0.404 120.876 120.400 0.119 0.000 2.123 158 D HA -0.022 4.619 4.640 0.002 0.000 0.200 158 D C 1.621 178.030 176.300 0.181 0.000 0.976 158 D CA 1.111 55.192 54.000 0.135 0.000 0.831 158 D CB -0.522 40.304 40.800 0.042 0.000 0.974 158 D HN 0.611 nan 8.370 nan 0.000 0.469 159 Y N 0.684 120.945 120.300 -0.065 0.000 2.128 159 Y HA -0.295 4.256 4.550 0.001 0.000 0.284 159 Y C 1.977 177.842 175.900 -0.059 0.000 1.154 159 Y CA 1.613 59.638 58.100 -0.125 0.000 1.149 159 Y CB -0.447 37.800 38.460 -0.355 0.000 0.976 159 Y HN -0.177 nan 8.280 nan 0.000 0.505 160 F N -0.812 119.292 119.950 0.257 0.000 2.234 160 F HA -0.143 4.385 4.527 0.001 0.000 0.299 160 F C 2.203 178.005 175.800 0.004 0.000 1.087 160 F CA 1.244 59.307 58.000 0.105 0.000 1.340 160 F CB -1.316 37.795 39.000 0.186 0.000 1.031 160 F HN 0.200 nan 8.300 nan 0.000 0.500 161 F N 0.750 120.805 119.950 0.174 0.000 2.134 161 F HA -0.119 4.410 4.527 0.002 0.000 0.299 161 F C 2.291 178.092 175.800 0.001 0.000 1.097 161 F CA 1.435 59.517 58.000 0.138 0.000 1.264 161 F CB -0.538 38.544 39.000 0.138 0.000 1.001 161 F HN -0.094 nan 8.300 nan 0.000 0.479 162 A N -0.110 122.738 122.820 0.047 0.000 1.968 162 A HA 0.086 4.407 4.320 0.002 0.000 0.217 162 A C 2.399 179.825 177.584 -0.263 0.000 1.169 162 A CA 1.263 53.268 52.037 -0.054 0.000 0.638 162 A CB -1.632 17.419 19.000 0.085 0.000 0.812 162 A HN 0.490 nan 8.150 nan 0.000 0.446 163 G N -0.605 107.959 108.800 -0.394 0.000 2.403 163 G HA2 0.122 4.083 3.960 0.002 0.000 0.216 163 G HA3 0.122 4.083 3.960 0.002 0.000 0.216 163 G C 1.650 176.287 174.900 -0.438 0.000 1.154 163 G CA 1.082 45.837 45.100 -0.574 0.000 0.784 163 G HN 0.692 nan 8.290 nan 0.000 0.538 164 A N 0.633 123.210 122.820 -0.406 0.000 1.969 164 A HA 0.089 4.410 4.320 0.002 0.000 0.218 164 A C 2.395 179.692 177.584 -0.479 0.000 1.169 164 A CA 1.453 53.176 52.037 -0.524 0.000 0.635 164 A CB -0.292 18.148 19.000 -0.932 0.000 0.810 164 A HN 0.328 nan 8.150 nan 0.000 0.445 165 R N -0.870 119.352 120.500 -0.463 0.000 2.062 165 R HA -0.028 4.313 4.340 0.002 0.000 0.229 165 R C 2.076 178.242 176.300 -0.224 0.000 1.128 165 R CA 1.318 57.217 56.100 -0.335 0.000 0.960 165 R CB -0.468 29.629 30.300 -0.338 0.000 0.855 165 R HN 0.344 nan 8.270 nan 0.000 0.432 166 V N 0.443 120.210 119.914 -0.245 0.000 2.287 166 V HA -0.265 3.856 4.120 0.002 0.000 0.248 166 V C 2.295 178.331 176.094 -0.098 0.000 1.053 166 V CA 1.792 63.981 62.300 -0.184 0.000 1.027 166 V CB -0.376 31.239 31.823 -0.346 0.000 0.646 166 V HN 0.157 nan 8.190 nan 0.000 0.447 167 V N 0.744 120.559 119.914 -0.164 0.000 2.282 167 V HA -0.306 3.816 4.120 0.002 0.000 0.249 167 V C 2.330 178.427 176.094 0.005 0.000 1.057 167 V CA 2.388 64.635 62.300 -0.088 0.000 1.032 167 V CB -0.838 30.761 31.823 -0.374 0.000 0.645 167 V HN 0.611 nan 8.190 nan 0.000 0.447 168 N N 0.186 118.837 118.700 -0.081 0.000 2.142 168 N HA -0.100 4.641 4.740 0.002 0.000 0.186 168 N C 1.930 177.434 175.510 -0.010 0.000 1.023 168 N CA 1.615 54.639 53.050 -0.043 0.000 0.852 168 N CB -0.472 37.970 38.487 -0.076 0.000 0.998 168 N HN 0.497 nan 8.380 nan 0.000 0.424 169 A N 1.714 124.518 122.820 -0.025 0.000 1.851 169 A HA -0.161 4.160 4.320 0.002 0.000 0.216 169 A C 2.350 179.939 177.584 0.007 0.000 1.195 169 A CA 1.592 53.621 52.037 -0.013 0.000 0.622 169 A CB -0.653 18.333 19.000 -0.024 0.000 0.831 169 A HN 0.162 nan 8.150 nan 0.000 0.444 170 R N 0.460 120.981 120.500 0.035 0.000 2.096 170 R HA -0.132 4.209 4.340 0.002 0.000 0.240 170 R C 2.248 178.556 176.300 0.014 0.000 1.139 170 R CA 1.934 58.044 56.100 0.016 0.000 0.952 170 R CB -0.422 29.908 30.300 0.050 0.000 0.854 170 R HN 0.675 nan 8.270 nan 0.000 0.436 171 S N -0.607 115.152 115.700 0.097 0.000 2.786 171 S HA 0.118 4.589 4.470 0.002 0.000 0.223 171 S C 1.215 175.833 174.600 0.030 0.000 0.956 171 S CA 0.268 58.514 58.200 0.077 0.000 0.961 171 S CB 0.030 63.313 63.200 0.137 0.000 0.784 171 S HN 0.558 nan 8.310 nan 0.000 0.519 172 G N 1.372 110.180 108.800 0.013 0.000 2.296 172 G HA2 -0.278 3.683 3.960 0.002 0.000 0.282 172 G HA3 -0.278 3.683 3.960 0.002 0.000 0.282 172 G C 0.608 175.511 174.900 0.005 0.000 1.014 172 G CA 0.713 45.815 45.100 0.003 0.000 0.812 172 G HN 0.520 nan 8.290 nan 0.000 0.508 173 I N 0.420 120.995 120.570 0.008 0.000 2.185 173 I HA 0.321 4.492 4.170 0.002 0.000 0.235 173 I C 1.763 177.880 176.117 -0.001 0.000 1.069 173 I CA 2.441 63.743 61.300 0.004 0.000 1.354 173 I CB -1.669 36.332 38.000 0.002 0.000 1.093 173 I HN 1.302 nan 8.210 nan 0.000 0.411 174 G N 1.947 110.743 108.800 -0.008 0.000 3.014 174 G HA2 -0.089 3.872 3.960 0.002 0.000 0.683 174 G HA3 -0.089 3.872 3.960 0.002 0.000 0.683 174 G C -1.064 173.833 174.900 -0.007 0.000 1.271 174 G CA -0.891 44.205 45.100 -0.007 0.000 0.843 174 G HN 0.156 nan 8.290 nan 0.000 0.612 175 D N 0.321 120.716 120.400 -0.008 0.000 2.389 175 D HA 0.336 4.977 4.640 0.002 0.000 0.247 175 D C 0.981 177.302 176.300 0.035 0.000 1.128 175 D CA 0.008 54.011 54.000 0.005 0.000 0.884 175 D CB 1.685 42.483 40.800 -0.003 0.000 1.194 175 D HN 0.394 nan 8.370 nan 0.000 0.441 176 V N 3.254 123.201 119.914 0.055 0.000 2.415 176 V HA 0.032 4.153 4.120 0.002 0.000 0.267 176 V C 0.800 176.950 176.094 0.095 0.000 1.042 176 V CA -0.109 62.230 62.300 0.064 0.000 1.000 176 V CB -0.111 31.750 31.823 0.064 0.000 1.015 176 V HN 0.371 nan 8.190 nan 0.000 0.478 177 E N 2.839 123.094 120.200 0.091 0.000 2.322 177 E HA 0.276 4.627 4.350 0.002 0.000 0.257 177 E C -0.814 175.887 176.600 0.168 0.000 1.155 177 E CA -0.773 55.706 56.400 0.133 0.000 0.936 177 E CB 0.888 30.649 29.700 0.101 0.000 1.130 177 E HN 0.626 nan 8.360 nan 0.000 0.465 178 Y N 1.510 121.858 120.300 0.080 0.000 2.632 178 Y HA 0.117 4.669 4.550 0.002 0.000 0.336 178 Y C -0.726 175.204 175.900 0.049 0.000 1.237 178 Y CA -0.228 57.911 58.100 0.065 0.000 1.595 178 Y CB -0.156 38.357 38.460 0.089 0.000 1.508 178 Y HN 0.344 nan 8.280 nan 0.000 0.480 179 E N 5.436 125.509 120.200 -0.211 0.000 2.081 179 E HA 0.182 4.533 4.350 0.002 0.000 0.276 179 E C 0.637 177.045 176.600 -0.319 0.000 0.950 179 E CA -0.676 55.594 56.400 -0.217 0.000 0.776 179 E CB 0.898 30.544 29.700 -0.090 0.000 1.094 179 E HN 0.563 nan 8.360 nan 0.000 0.402 180 R N 1.755 122.036 120.500 -0.364 0.000 2.786 180 R HA -0.269 4.072 4.340 0.002 0.000 0.174 180 R C 0.273 176.459 176.300 -0.191 0.000 0.726 180 R CA 2.065 57.990 56.100 -0.292 0.000 0.669 180 R CB -1.190 29.015 30.300 -0.157 0.000 0.641 180 R HN 0.901 nan 8.270 nan 0.000 0.430 181 S N -1.610 114.022 115.700 -0.113 0.000 3.255 181 S HA -0.100 4.371 4.470 0.002 0.000 0.358 181 S C -0.203 174.359 174.600 -0.064 0.000 0.915 181 S CA 0.705 58.861 58.200 -0.073 0.000 1.335 181 S CB -1.629 61.534 63.200 -0.062 0.000 0.938 181 S HN 0.838 nan 8.310 nan 0.000 0.550 182 A N 0.000 122.789 122.820 -0.052 0.000 2.254 182 A HA 0.000 4.321 4.320 0.002 0.000 0.244 182 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 182 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486