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 2b5g_1_B DATA FIRST_RESID 4 DATA SEQUENCE FVIRPATAAD CSDILRLIKE LAXYEYXEEQ VILTEKDLLE DGFXXXXFYH DATA SEQUENCE CLVAEVPXXX WTPEGHSIVG FAXYYFTYDP WIGKLLYLED FFVXSDYRGF DATA SEQUENCE GIGSEILKNL SQVAXRCRCS SXHFLVAEWN EPSINFYKRR GASDLSSEEG DATA SEQUENCE WRLFKIDKEY LLKXATE 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.848 175.800 0.080 0.000 0.967 4 F CA 0.000 58.057 58.000 0.096 0.000 1.383 4 F CB 0.000 39.059 39.000 0.098 0.000 1.145 5 V N 0.137 120.254 119.914 0.339 0.000 2.841 5 V HA 0.790 4.909 4.120 -0.001 0.000 0.310 5 V C -1.193 175.086 176.094 0.309 0.000 1.090 5 V CA -0.838 61.598 62.300 0.227 0.000 0.930 5 V CB 1.857 33.756 31.823 0.127 0.000 1.014 5 V HN 0.826 nan 8.190 nan 0.000 0.425 6 I N 4.401 125.128 120.570 0.261 0.000 2.321 6 I HA 0.711 4.881 4.170 -0.001 0.000 0.291 6 I C 0.266 176.477 176.117 0.156 0.000 0.998 6 I CA -0.159 61.268 61.300 0.211 0.000 1.227 6 I CB 1.225 39.342 38.000 0.195 0.000 1.368 6 I HN 1.056 nan 8.210 nan 0.000 0.466 7 R N 5.535 126.126 120.500 0.151 0.000 2.799 7 R HA 0.771 5.111 4.340 -0.001 0.000 0.270 7 R C -3.181 173.214 176.300 0.158 0.000 1.010 7 R CA -1.878 54.305 56.100 0.139 0.000 0.916 7 R CB 1.121 31.497 30.300 0.125 0.000 1.228 7 R HN 0.126 nan 8.270 nan 0.000 0.469 8 P HA 0.090 nan 4.420 nan 0.000 0.271 8 P C -0.637 176.782 177.300 0.198 0.000 1.218 8 P CA -0.044 63.169 63.100 0.189 0.000 0.780 8 P CB 0.878 32.682 31.700 0.174 0.000 0.901 9 A N 2.251 125.213 122.820 0.237 0.000 2.346 9 A HA 0.547 4.866 4.320 -0.001 0.000 0.252 9 A C 0.484 178.274 177.584 0.343 0.000 1.089 9 A CA 0.297 52.497 52.037 0.272 0.000 0.797 9 A CB -0.350 18.854 19.000 0.339 0.000 1.047 9 A HN 0.615 nan 8.150 nan 0.000 0.494 10 T N -3.260 111.438 114.554 0.239 0.000 2.926 10 T HA 0.619 4.969 4.350 -0.001 0.000 0.289 10 T C 1.026 175.521 174.700 -0.342 0.000 1.054 10 T CA -0.032 62.127 62.100 0.098 0.000 1.015 10 T CB 1.315 70.194 68.868 0.019 0.000 1.167 10 T HN 1.393 nan 8.240 nan 0.000 0.526 11 A N 0.706 123.009 122.820 -0.862 0.000 1.948 11 A HA 0.140 4.460 4.320 -0.001 0.000 0.220 11 A C 2.551 179.857 177.584 -0.463 0.000 1.177 11 A CA 2.158 53.527 52.037 -1.113 0.000 0.636 11 A CB -1.569 16.973 19.000 -0.763 0.000 0.815 11 A HN 1.362 nan 8.150 nan 0.000 0.449 12 A N -0.061 122.600 122.820 -0.265 0.000 1.972 12 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 12 A C 1.563 179.081 177.584 -0.110 0.000 1.169 12 A CA 1.668 53.617 52.037 -0.147 0.000 0.635 12 A CB -0.481 18.465 19.000 -0.091 0.000 0.810 12 A HN 0.511 nan 8.150 nan 0.000 0.446 13 D N -0.659 119.688 120.400 -0.088 0.000 2.371 13 D HA -0.057 4.583 4.640 -0.001 0.000 0.221 13 D C 1.647 177.923 176.300 -0.040 0.000 0.986 13 D CA 0.569 54.544 54.000 -0.041 0.000 0.899 13 D CB -0.504 40.313 40.800 0.029 0.000 0.902 13 D HN 0.451 nan 8.370 nan 0.000 0.530 14 C N 0.378 119.648 119.300 -0.051 0.000 2.403 14 C HA -0.162 4.297 4.460 -0.001 0.000 0.279 14 C C 3.016 177.969 174.990 -0.061 0.000 1.269 14 C CA 1.180 60.188 59.018 -0.017 0.000 1.774 14 C CB -0.914 26.817 27.740 -0.016 0.000 1.993 14 C HN 0.367 nan 8.230 nan 0.000 0.496 15 S N 0.298 115.951 115.700 -0.078 0.000 2.355 15 S HA -0.164 4.306 4.470 -0.001 0.000 0.222 15 S C 1.621 176.138 174.600 -0.138 0.000 1.031 15 S CA 1.736 59.881 58.200 -0.092 0.000 0.993 15 S CB -0.402 62.754 63.200 -0.074 0.000 0.859 15 S HN 0.609 nan 8.310 nan 0.000 0.453 16 D N 1.058 121.366 120.400 -0.153 0.000 2.117 16 D HA -0.074 4.566 4.640 -0.001 0.000 0.198 16 D C 2.046 178.192 176.300 -0.257 0.000 0.982 16 D CA 1.096 54.965 54.000 -0.218 0.000 0.828 16 D CB -0.166 40.522 40.800 -0.187 0.000 0.967 16 D HN 0.371 nan 8.370 nan 0.000 0.464 17 I N 1.211 121.638 120.570 -0.238 0.000 2.208 17 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 17 I C 2.568 178.411 176.117 -0.457 0.000 1.097 17 I CA 0.715 61.773 61.300 -0.404 0.000 1.363 17 I CB -1.049 36.816 38.000 -0.225 0.000 1.051 17 I HN 0.052 nan 8.210 nan 0.000 0.413 18 L N 1.153 122.212 121.223 -0.274 0.000 2.046 18 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 18 L C 2.790 179.516 176.870 -0.240 0.000 1.077 18 L CA 1.704 56.405 54.840 -0.231 0.000 0.747 18 L CB -0.761 41.213 42.059 -0.143 0.000 0.896 18 L HN 0.151 nan 8.230 nan 0.000 0.432 19 R N -0.677 119.682 120.500 -0.236 0.000 2.091 19 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 19 R C 2.222 178.380 176.300 -0.237 0.000 1.136 19 R CA 1.956 57.925 56.100 -0.218 0.000 0.959 19 R CB -0.389 29.760 30.300 -0.252 0.000 0.856 19 R HN 0.464 nan 8.270 nan 0.000 0.437 20 L N 0.279 121.324 121.223 -0.296 0.000 2.109 20 L HA -0.119 4.221 4.340 -0.001 0.000 0.207 20 L C 2.484 179.159 176.870 -0.324 0.000 1.086 20 L CA 0.954 55.649 54.840 -0.242 0.000 0.760 20 L CB -0.306 41.658 42.059 -0.159 0.000 0.910 20 L HN 0.251 nan 8.230 nan 0.000 0.437 21 I N 0.042 120.359 120.570 -0.421 0.000 2.208 21 I HA -0.342 3.827 4.170 -0.001 0.000 0.245 21 I C 2.507 178.509 176.117 -0.192 0.000 1.097 21 I CA 1.553 62.718 61.300 -0.225 0.000 1.363 21 I CB -0.213 37.654 38.000 -0.221 0.000 1.051 21 I HN 0.221 nan 8.210 nan 0.000 0.413 22 K N 0.218 120.497 120.400 -0.203 0.000 2.148 22 K HA -0.171 4.149 4.320 -0.001 0.000 0.204 22 K C 2.003 178.477 176.600 -0.209 0.000 1.050 22 K CA 1.132 57.321 56.287 -0.164 0.000 0.942 22 K CB -0.092 32.331 32.500 -0.127 0.000 0.724 22 K HN 0.373 nan 8.250 nan 0.000 0.446 23 E N 0.734 120.745 120.200 -0.315 0.000 2.047 23 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 23 E C 2.026 178.259 176.600 -0.611 0.000 0.987 23 E CA 0.836 56.989 56.400 -0.412 0.000 0.799 23 E CB -0.060 29.354 29.700 -0.475 0.000 0.752 23 E HN 0.105 nan 8.360 nan 0.000 0.449 24 L N 1.326 122.016 121.223 -0.888 0.000 2.046 24 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 24 L C 1.153 177.919 176.870 -0.174 0.000 1.077 24 L CA 1.336 55.817 54.840 -0.598 0.000 0.747 24 L CB -0.741 41.108 42.059 -0.350 0.000 0.896 24 L HN -0.071 nan 8.230 nan 0.000 0.432 28 E N 1.300 121.353 120.200 -0.246 0.000 2.465 28 E HA 0.163 4.513 4.350 -0.001 0.000 0.191 28 E C -0.681 175.897 176.600 -0.036 0.000 1.053 28 E CA 0.484 56.807 56.400 -0.128 0.000 0.869 28 E CB -0.064 29.676 29.700 0.067 0.000 0.977 28 E HN 0.510 nan 8.360 nan 0.000 0.483 32 E N 0.799 121.003 120.200 0.005 0.000 2.418 32 E HA -0.066 4.283 4.350 -0.001 0.000 0.197 32 E C 1.485 178.086 176.600 0.003 0.000 1.026 32 E CA 1.008 57.410 56.400 0.004 0.000 0.862 32 E CB 0.251 29.958 29.700 0.011 0.000 0.799 32 E HN 0.183 nan 8.360 nan 0.000 0.518 33 Q N -0.365 119.440 119.800 0.007 0.000 2.392 33 Q HA 0.073 4.413 4.340 -0.001 0.000 0.203 33 Q C -0.053 175.945 176.000 -0.003 0.000 0.917 33 Q CA 0.148 55.956 55.803 0.007 0.000 0.939 33 Q CB 0.933 29.683 28.738 0.021 0.000 1.063 33 Q HN 0.099 nan 8.270 nan 0.000 0.516 34 V N 2.768 122.675 119.914 -0.013 0.000 2.364 34 V HA 0.066 4.185 4.120 -0.001 0.000 0.252 34 V C 1.330 177.408 176.094 -0.027 0.000 1.075 34 V CA 0.401 62.686 62.300 -0.025 0.000 1.033 34 V CB -0.236 31.562 31.823 -0.041 0.000 1.116 34 V HN 0.210 nan 8.190 nan 0.000 0.488 35 I N 3.915 124.470 120.570 -0.025 0.000 3.968 35 I HA 0.147 4.316 4.170 -0.001 0.000 0.328 35 I C 0.921 177.021 176.117 -0.029 0.000 1.290 35 I CA 0.202 61.487 61.300 -0.024 0.000 1.163 35 I CB 0.320 38.308 38.000 -0.020 0.000 1.024 35 I HN 0.407 nan 8.210 nan 0.000 0.413 36 L N 1.606 122.808 121.223 -0.036 0.000 2.467 36 L HA 0.126 4.466 4.340 -0.001 0.000 0.270 36 L C 0.706 177.553 176.870 -0.038 0.000 1.205 36 L CA 0.353 55.170 54.840 -0.038 0.000 0.828 36 L CB 0.859 42.887 42.059 -0.052 0.000 1.101 36 L HN 0.235 nan 8.230 nan 0.000 0.479 37 T N -2.328 112.210 114.554 -0.027 0.000 2.926 37 T HA 0.274 4.623 4.350 -0.001 0.000 0.289 37 T C 0.613 175.305 174.700 -0.013 0.000 1.054 37 T CA -0.877 61.208 62.100 -0.024 0.000 1.015 37 T CB 1.520 70.379 68.868 -0.016 0.000 1.167 37 T HN 0.598 nan 8.240 nan 0.000 0.526 38 E N -0.037 120.152 120.200 -0.018 0.000 2.265 38 E HA -0.140 4.210 4.350 -0.001 0.000 0.196 38 E C 1.942 178.552 176.600 0.016 0.000 0.996 38 E CA 0.859 57.254 56.400 -0.009 0.000 0.832 38 E CB -0.001 29.683 29.700 -0.027 0.000 0.756 38 E HN 0.692 nan 8.360 nan 0.000 0.491 39 K N 1.028 121.436 120.400 0.012 0.000 2.062 39 K HA -0.168 4.151 4.320 -0.001 0.000 0.205 39 K C 1.292 177.921 176.600 0.049 0.000 1.051 39 K CA 1.573 57.874 56.287 0.022 0.000 0.941 39 K CB 0.158 32.664 32.500 0.009 0.000 0.719 39 K HN -0.054 nan 8.250 nan 0.000 0.440 40 D N 1.312 121.738 120.400 0.044 0.000 2.097 40 D HA -0.138 4.502 4.640 -0.001 0.000 0.197 40 D C 2.103 178.485 176.300 0.136 0.000 0.984 40 D CA 0.969 55.006 54.000 0.062 0.000 0.826 40 D CB -0.217 40.598 40.800 0.025 0.000 0.973 40 D HN 0.224 nan 8.370 nan 0.000 0.460 41 L N 0.494 121.800 121.223 0.139 0.000 2.081 41 L HA -0.166 4.174 4.340 -0.001 0.000 0.212 41 L C 2.598 179.692 176.870 0.372 0.000 1.080 41 L CA 0.702 55.705 54.840 0.272 0.000 0.754 41 L CB -0.300 41.871 42.059 0.186 0.000 0.893 41 L HN 0.092 nan 8.230 nan 0.000 0.433 42 L N -0.487 120.877 121.223 0.236 0.000 2.072 42 L HA -0.189 4.151 4.340 -0.001 0.000 0.205 42 L C 2.538 179.556 176.870 0.246 0.000 1.079 42 L CA 1.384 56.364 54.840 0.235 0.000 0.752 42 L CB -0.110 41.991 42.059 0.070 0.000 0.906 42 L HN 0.334 nan 8.230 nan 0.000 0.436 43 E N -0.521 119.781 120.200 0.170 0.000 2.112 43 E HA -0.173 4.177 4.350 -0.001 0.000 0.190 43 E C 1.306 178.005 176.600 0.166 0.000 0.979 43 E CA 0.990 57.474 56.400 0.141 0.000 0.814 43 E CB 0.066 29.823 29.700 0.095 0.000 0.762 43 E HN 0.505 nan 8.360 nan 0.000 0.460 44 D N -0.265 120.261 120.400 0.210 0.000 2.333 44 D HA -0.014 4.626 4.640 -0.001 0.000 0.208 44 D C 1.647 177.989 176.300 0.070 0.000 0.984 44 D CA 0.707 54.878 54.000 0.284 0.000 0.873 44 D CB 0.256 41.252 40.800 0.326 0.000 0.935 44 D HN 0.242 nan 8.370 nan 0.000 0.521 45 G N -1.304 107.434 108.800 -0.104 0.000 2.848 45 G HA2 0.235 4.195 3.960 -0.001 0.000 0.213 45 G HA3 0.235 4.195 3.960 -0.001 0.000 0.213 45 G C 0.220 174.541 174.900 -0.964 0.000 1.101 45 G CA -0.103 44.478 45.100 -0.865 0.000 0.778 45 G HN 0.043 nan 8.290 nan 0.000 0.536 52 Y N -1.815 118.375 120.300 -0.183 0.000 2.689 52 Y HA 0.743 5.292 4.550 -0.001 0.000 0.333 52 Y C -1.430 174.114 175.900 -0.593 0.000 1.208 52 Y CA -1.472 56.525 58.100 -0.172 0.000 1.055 52 Y CB 1.053 39.531 38.460 0.031 0.000 1.304 52 Y HN -0.059 nan 8.280 nan 0.000 0.455 53 H N 0.263 119.154 119.070 -0.298 0.000 2.717 53 H HA 0.688 5.243 4.556 -0.001 0.000 0.366 53 H C -1.355 173.830 175.328 -0.239 0.000 1.132 53 H CA -0.800 54.920 56.048 -0.546 0.000 1.180 53 H CB 2.268 31.420 29.762 -1.017 0.000 1.678 53 H HN 0.907 nan 8.280 nan 0.000 0.537 54 C N 3.147 122.512 119.300 0.108 0.000 2.563 54 C HA 0.525 4.985 4.460 -0.001 0.000 0.314 54 C C -0.028 175.142 174.990 0.300 0.000 1.199 54 C CA -0.645 58.551 59.018 0.297 0.000 1.564 54 C CB 1.199 29.185 27.740 0.410 0.000 2.173 54 C HN 0.538 nan 8.230 nan 0.000 0.485 55 L N 3.417 124.840 121.223 0.333 0.000 2.334 55 L HA 0.859 5.199 4.340 -0.001 0.000 0.276 55 L C -0.259 176.771 176.870 0.266 0.000 1.014 55 L CA -0.489 54.515 54.840 0.272 0.000 0.815 55 L CB 1.626 43.818 42.059 0.222 0.000 1.268 55 L HN 0.575 nan 8.230 nan 0.000 0.428 56 V N -0.512 119.531 119.914 0.215 0.000 2.914 56 V HA 0.888 5.007 4.120 -0.001 0.000 0.314 56 V C -0.312 175.868 176.094 0.143 0.000 1.084 56 V CA -0.804 61.612 62.300 0.192 0.000 0.963 56 V CB 1.750 33.664 31.823 0.152 0.000 1.025 56 V HN 0.799 nan 8.190 nan 0.000 0.432 57 A N 2.449 125.328 122.820 0.098 0.000 2.249 57 A HA 0.706 5.026 4.320 -0.001 0.000 0.314 57 A C -0.157 177.461 177.584 0.057 0.000 1.290 57 A CA -0.411 51.665 52.037 0.066 0.000 0.893 57 A CB 0.406 19.360 19.000 -0.076 0.000 1.165 57 A HN 1.030 nan 8.150 nan 0.000 0.530 58 E N 2.306 122.584 120.200 0.130 0.000 2.179 58 E HA 0.546 4.895 4.350 -0.001 0.000 0.275 58 E C -0.563 176.153 176.600 0.193 0.000 0.945 58 E CA -0.660 55.809 56.400 0.115 0.000 0.792 58 E CB 1.530 31.301 29.700 0.117 0.000 1.125 58 E HN 0.627 nan 8.360 nan 0.000 0.397 59 V N 1.424 121.448 119.914 0.183 0.000 2.850 59 V HA 0.652 4.771 4.120 -0.001 0.000 0.315 59 V C -2.404 173.897 176.094 0.344 0.000 1.064 59 V CA -2.020 60.446 62.300 0.277 0.000 0.979 59 V CB 0.857 32.853 31.823 0.289 0.000 1.039 59 V HN 0.654 nan 8.190 nan 0.000 0.452 65 T N -0.918 113.841 114.554 0.342 0.000 2.795 65 T HA 0.196 4.545 4.350 -0.001 0.000 0.314 65 T C -1.540 173.288 174.700 0.213 0.000 1.069 65 T CA -0.412 61.871 62.100 0.304 0.000 1.071 65 T CB 0.923 69.935 68.868 0.241 0.000 0.988 65 T HN 0.125 nan 8.240 nan 0.000 0.543 66 P HA -0.115 nan 4.420 nan 0.000 0.217 66 P C 1.330 178.664 177.300 0.057 0.000 1.148 66 P CA 1.038 64.200 63.100 0.103 0.000 0.828 66 P CB 0.009 31.758 31.700 0.082 0.000 0.783 67 E N -1.106 119.091 120.200 -0.005 0.000 2.463 67 E HA 0.134 4.484 4.350 -0.001 0.000 0.193 67 E C 1.015 177.501 176.600 -0.190 0.000 1.041 67 E CA 0.679 57.019 56.400 -0.100 0.000 0.879 67 E CB -0.734 28.877 29.700 -0.150 0.000 0.997 67 E HN 0.220 nan 8.360 nan 0.000 0.478 68 G N 1.266 110.021 108.800 -0.075 0.000 2.134 68 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.209 68 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.209 68 G C -0.428 174.282 174.900 -0.317 0.000 0.993 68 G CA 0.009 45.113 45.100 0.006 0.000 0.669 68 G HN 0.532 nan 8.290 nan 0.000 0.519 69 H N 0.434 119.392 119.070 -0.188 0.000 2.548 69 H HA 0.493 5.049 4.556 -0.001 0.000 0.331 69 H C 1.569 176.567 175.328 -0.549 0.000 1.093 69 H CA 0.190 56.021 56.048 -0.362 0.000 1.367 69 H CB 1.485 31.124 29.762 -0.204 0.000 1.455 69 H HN 0.269 nan 8.280 nan 0.000 0.519 70 S N 2.461 117.798 115.700 -0.605 0.000 2.511 70 S HA 0.119 4.588 4.470 -0.001 0.000 0.214 70 S C 0.469 174.936 174.600 -0.220 0.000 0.997 70 S CA -0.150 57.718 58.200 -0.552 0.000 0.908 70 S CB 0.479 63.316 63.200 -0.606 0.000 0.803 70 S HN 0.302 nan 8.310 nan 0.000 0.504 71 I N 3.760 124.208 120.570 -0.204 0.000 2.304 71 I HA 0.281 4.451 4.170 -0.001 0.000 0.291 71 I C 0.870 176.868 176.117 -0.198 0.000 1.018 71 I CA -0.738 60.474 61.300 -0.146 0.000 1.260 71 I CB 1.181 39.111 38.000 -0.116 0.000 1.390 71 I HN 0.233 nan 8.210 nan 0.000 0.475 72 V N 3.130 122.903 119.914 -0.234 0.000 3.477 72 V HA 0.733 4.853 4.120 -0.001 0.000 0.297 72 V C 0.461 176.438 176.094 -0.194 0.000 1.433 72 V CA 0.194 62.284 62.300 -0.350 0.000 1.052 72 V CB 0.398 31.728 31.823 -0.821 0.000 0.895 72 V HN 0.747 nan 8.190 nan 0.000 0.438 73 G N 0.554 109.319 108.800 -0.057 0.000 2.646 73 G HA2 0.673 4.633 3.960 -0.001 0.000 0.291 73 G HA3 0.673 4.633 3.960 -0.001 0.000 0.291 73 G C -1.616 173.430 174.900 0.243 0.000 1.445 73 G CA -0.222 44.898 45.100 0.033 0.000 0.814 73 G HN 0.948 nan 8.290 nan 0.000 0.495 74 F N -1.050 118.943 119.950 0.072 0.000 2.713 74 F HA 0.941 5.468 4.527 -0.001 0.000 0.311 74 F C -0.501 175.426 175.800 0.212 0.000 1.141 74 F CA -1.050 57.026 58.000 0.126 0.000 0.939 74 F CB 1.139 40.203 39.000 0.108 0.000 1.325 74 F HN 1.260 nan 8.300 nan 0.000 0.453 78 Y N -1.178 119.202 120.300 0.133 0.000 2.725 78 Y HA 0.808 5.358 4.550 -0.001 0.000 0.333 78 Y C -2.066 173.754 175.900 -0.132 0.000 1.242 78 Y CA -2.579 55.509 58.100 -0.019 0.000 1.059 78 Y CB 0.775 39.302 38.460 0.111 0.000 1.306 78 Y HN 0.547 nan 8.280 nan 0.000 0.454 79 F N 1.076 121.328 119.950 0.503 0.000 2.425 79 F HA 0.754 5.280 4.527 -0.001 0.000 0.331 79 F C 0.649 176.654 175.800 0.343 0.000 1.085 79 F CA -0.167 58.039 58.000 0.344 0.000 1.028 79 F CB 2.139 41.281 39.000 0.238 0.000 1.177 79 F HN 0.752 nan 8.300 nan 0.000 0.487 80 T N -1.277 113.550 114.554 0.455 0.000 2.742 80 T HA 0.626 4.975 4.350 -0.001 0.000 0.282 80 T C -1.785 173.111 174.700 0.327 0.000 1.025 80 T CA -0.876 61.420 62.100 0.327 0.000 1.020 80 T CB 1.791 70.797 68.868 0.230 0.000 1.317 80 T HN 0.504 nan 8.240 nan 0.000 0.538 81 Y N -0.150 120.197 120.300 0.078 0.000 2.470 81 Y HA 0.498 5.047 4.550 -0.001 0.000 0.341 81 Y C -1.398 174.526 175.900 0.040 0.000 1.021 81 Y CA -0.759 57.374 58.100 0.055 0.000 1.025 81 Y CB 1.999 40.491 38.460 0.054 0.000 1.266 81 Y HN 0.872 nan 8.280 nan 0.000 0.448 82 D N 6.478 126.736 120.400 -0.236 0.000 2.502 82 D HA 0.302 4.941 4.640 -0.001 0.000 0.249 82 D C -2.303 173.974 176.300 -0.038 0.000 1.092 82 D CA -2.227 51.735 54.000 -0.063 0.000 0.839 82 D CB 2.847 43.598 40.800 -0.082 0.000 1.264 82 D HN 0.281 nan 8.370 nan 0.000 0.511 83 P HA -0.019 nan 4.420 nan 0.000 0.225 83 P C 1.150 178.507 177.300 0.095 0.000 1.148 83 P CA 0.739 63.945 63.100 0.178 0.000 0.779 83 P CB 0.221 32.009 31.700 0.147 0.000 0.780 84 W N -0.142 121.127 121.300 -0.051 0.000 2.539 84 W HA 0.214 4.875 4.660 0.001 0.000 0.281 84 W C 1.683 178.164 176.519 -0.064 0.000 1.220 84 W CA 0.596 57.922 57.345 -0.032 0.000 1.332 84 W CB 0.187 29.644 29.460 -0.006 0.000 1.095 84 W HN -0.067 nan 8.180 nan 0.000 0.571 85 I N -2.971 117.673 120.570 0.125 0.000 4.338 85 I HA 0.522 4.692 4.170 -0.001 0.000 0.329 85 I C 0.723 176.749 176.117 -0.152 0.000 1.378 85 I CA 0.478 61.778 61.300 -0.001 0.000 1.170 85 I CB 0.140 38.154 38.000 0.024 0.000 1.206 85 I HN -0.005 nan 8.210 nan 0.000 0.432 86 G N 2.497 111.062 108.800 -0.392 0.000 2.482 86 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.214 86 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.214 86 G C -0.718 173.722 174.900 -0.766 0.000 1.271 86 G CA -0.484 44.178 45.100 -0.731 0.000 0.944 86 G HN 0.373 nan 8.290 nan 0.000 0.568 87 K N 0.269 120.483 120.400 -0.310 0.000 2.451 87 K HA 0.447 4.766 4.320 -0.001 0.000 0.280 87 K C 0.228 176.827 176.600 -0.001 0.000 1.020 87 K CA 0.420 56.711 56.287 0.007 0.000 1.008 87 K CB 0.223 32.780 32.500 0.094 0.000 0.917 87 K HN 0.427 nan 8.250 nan 0.000 0.478 88 L N 3.001 124.274 121.223 0.082 0.000 2.333 88 L HA 0.477 4.817 4.340 -0.001 0.000 0.263 88 L C -0.992 175.999 176.870 0.201 0.000 1.014 88 L CA -1.457 53.406 54.840 0.038 0.000 0.820 88 L CB 1.426 43.393 42.059 -0.153 0.000 1.352 88 L HN 0.398 nan 8.230 nan 0.000 0.421 89 L N 1.418 122.715 121.223 0.124 0.000 2.295 89 L HA 0.443 4.783 4.340 -0.001 0.000 0.285 89 L C -1.297 175.579 176.870 0.011 0.000 1.035 89 L CA -0.042 54.842 54.840 0.074 0.000 0.806 89 L CB 1.139 43.184 42.059 -0.023 0.000 1.214 89 L HN 0.393 nan 8.230 nan 0.000 0.426 90 Y N 5.246 125.441 120.300 -0.175 0.000 2.328 90 Y HA 0.549 5.099 4.550 -0.001 0.000 0.337 90 Y C -0.977 174.731 175.900 -0.320 0.000 0.966 90 Y CA -0.839 57.126 58.100 -0.225 0.000 1.136 90 Y CB 1.649 39.916 38.460 -0.322 0.000 1.170 90 Y HN 0.652 nan 8.280 nan 0.000 0.470 91 L N 6.160 127.108 121.223 -0.459 0.000 2.268 91 L HA 0.358 4.698 4.340 -0.001 0.000 0.289 91 L C 0.680 177.404 176.870 -0.244 0.000 1.064 91 L CA 0.201 54.869 54.840 -0.286 0.000 0.824 91 L CB 0.969 42.836 42.059 -0.320 0.000 1.202 91 L HN 0.821 nan 8.230 nan 0.000 0.433 92 E N 2.613 122.793 120.200 -0.034 0.000 2.060 92 E HA 0.058 4.407 4.350 -0.001 0.000 0.189 92 E C -0.450 176.233 176.600 0.138 0.000 0.974 92 E CA 1.184 57.689 56.400 0.175 0.000 0.808 92 E CB 0.384 30.250 29.700 0.277 0.000 0.768 92 E HN 0.735 nan 8.360 nan 0.000 0.453 93 D N -1.587 118.853 120.400 0.067 0.000 2.655 93 D HA 0.241 4.881 4.640 -0.001 0.000 0.229 93 D C -1.612 174.607 176.300 -0.135 0.000 1.229 93 D CA -0.517 53.495 54.000 0.020 0.000 0.807 93 D CB 1.575 42.433 40.800 0.096 0.000 1.514 93 D HN 0.001 nan 8.370 nan 0.000 0.444 94 F N 2.582 122.321 119.950 -0.352 0.000 2.605 94 F HA 0.656 5.183 4.527 -0.001 0.000 0.320 94 F C -2.423 173.200 175.800 -0.295 0.000 1.159 94 F CA -1.211 56.533 58.000 -0.427 0.000 0.999 94 F CB 1.103 39.952 39.000 -0.251 0.000 1.258 94 F HN 0.223 nan 8.300 nan 0.000 0.464 95 F N 6.258 125.850 119.950 -0.596 0.000 2.635 95 F HA 0.738 5.265 4.527 -0.001 0.000 0.314 95 F C -1.950 173.629 175.800 -0.368 0.000 1.119 95 F CA -0.568 57.139 58.000 -0.489 0.000 1.000 95 F CB 1.431 40.355 39.000 -0.126 0.000 1.278 95 F HN 0.397 nan 8.300 nan 0.000 0.446 99 D N 0.649 121.052 120.400 0.005 0.000 2.392 99 D HA 0.058 4.697 4.640 -0.001 0.000 0.228 99 D C 0.220 176.314 176.300 -0.344 0.000 1.003 99 D CA 0.953 54.872 54.000 -0.134 0.000 0.917 99 D CB -0.057 40.657 40.800 -0.144 0.000 0.890 99 D HN 0.529 nan 8.370 nan 0.000 0.532 100 Y N -0.116 120.120 120.300 -0.106 0.000 2.612 100 Y HA 0.226 4.776 4.550 -0.001 0.000 0.250 100 Y C 0.937 176.733 175.900 -0.174 0.000 1.175 100 Y CA -0.477 57.553 58.100 -0.115 0.000 1.205 100 Y CB 0.570 38.953 38.460 -0.127 0.000 1.201 100 Y HN -0.312 nan 8.280 nan 0.000 0.532 101 R N 0.573 121.013 120.500 -0.100 0.000 2.543 101 R HA 0.618 4.958 4.340 -0.001 0.000 0.268 101 R C 0.024 176.282 176.300 -0.070 0.000 1.067 101 R CA 0.026 56.027 56.100 -0.164 0.000 1.142 101 R CB 0.760 30.917 30.300 -0.239 0.000 1.110 101 R HN 0.304 nan 8.270 nan 0.000 0.549 102 G N 1.864 110.647 108.800 -0.027 0.000 2.949 102 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.658 102 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.658 102 G C -0.603 174.433 174.900 0.225 0.000 1.194 102 G CA -1.153 44.047 45.100 0.166 0.000 1.204 102 G HN 0.379 nan 8.290 nan 0.000 0.524 103 F N -0.189 119.765 119.950 0.008 0.000 1.848 103 F HA 0.104 4.631 4.527 -0.001 0.000 0.276 103 F C 1.987 177.848 175.800 0.101 0.000 0.568 103 F CA 2.840 60.872 58.000 0.052 0.000 0.788 103 F CB -0.146 38.890 39.000 0.060 0.000 0.781 103 F HN 2.085 nan 8.300 nan 0.000 0.607 104 G N 1.784 110.725 108.800 0.234 0.000 2.953 104 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.201 104 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.201 104 G C 0.983 175.992 174.900 0.182 0.000 1.501 104 G CA 0.008 45.311 45.100 0.338 0.000 1.094 104 G HN 0.630 nan 8.290 nan 0.000 0.555 105 I N 1.963 122.383 120.570 -0.250 0.000 2.113 105 I HA 0.019 4.189 4.170 -0.001 0.000 0.238 105 I C 3.129 179.157 176.117 -0.148 0.000 1.070 105 I CA 1.916 62.884 61.300 -0.555 0.000 1.332 105 I CB -0.788 36.778 38.000 -0.722 0.000 1.044 105 I HN 0.408 nan 8.210 nan 0.000 0.402 106 G N -0.232 108.496 108.800 -0.121 0.000 2.476 106 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.218 106 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.218 106 G C 1.802 176.906 174.900 0.341 0.000 1.164 106 G CA 1.216 46.378 45.100 0.103 0.000 0.768 106 G HN 0.361 nan 8.290 nan 0.000 0.560 107 S N 0.081 115.928 115.700 0.246 0.000 2.359 107 S HA -0.147 4.323 4.470 -0.001 0.000 0.224 107 S C 2.306 176.991 174.600 0.142 0.000 1.035 107 S CA 1.973 60.292 58.200 0.199 0.000 1.018 107 S CB -0.276 63.003 63.200 0.132 0.000 0.876 107 S HN 0.460 nan 8.310 nan 0.000 0.448 108 E N 0.794 121.098 120.200 0.174 0.000 2.150 108 E HA -0.014 4.336 4.350 -0.001 0.000 0.193 108 E C 1.817 178.484 176.600 0.111 0.000 0.985 108 E CA 1.040 57.551 56.400 0.186 0.000 0.814 108 E CB -0.298 29.632 29.700 0.383 0.000 0.752 108 E HN 0.615 nan 8.360 nan 0.000 0.466 109 I N 0.021 120.641 120.570 0.084 0.000 2.226 109 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 109 I C 1.992 178.037 176.117 -0.121 0.000 1.100 109 I CA 0.591 61.888 61.300 -0.004 0.000 1.374 109 I CB -0.197 37.816 38.000 0.023 0.000 1.057 109 I HN 0.240 nan 8.210 nan 0.000 0.413 110 L N 0.877 122.028 121.223 -0.119 0.000 2.083 110 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 110 L C 2.465 179.273 176.870 -0.104 0.000 1.083 110 L CA 1.907 56.650 54.840 -0.161 0.000 0.752 110 L CB -0.954 41.050 42.059 -0.092 0.000 0.899 110 L HN 0.311 nan 8.230 nan 0.000 0.433 111 K N -0.625 119.750 120.400 -0.041 0.000 2.057 111 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 111 K C 1.880 178.459 176.600 -0.036 0.000 1.050 111 K CA 1.112 57.383 56.287 -0.026 0.000 0.935 111 K CB -0.158 32.351 32.500 0.014 0.000 0.715 111 K HN 0.305 nan 8.250 nan 0.000 0.439 112 N N 1.509 120.191 118.700 -0.030 0.000 2.106 112 N HA -0.127 4.613 4.740 -0.001 0.000 0.188 112 N C 1.843 177.288 175.510 -0.108 0.000 1.029 112 N CA 1.090 54.118 53.050 -0.036 0.000 0.848 112 N CB -0.009 38.478 38.487 0.000 0.000 1.007 112 N HN 0.106 nan 8.380 nan 0.000 0.423 113 L N 0.598 121.715 121.223 -0.175 0.000 2.083 113 L HA -0.119 4.221 4.340 -0.001 0.000 0.209 113 L C 2.501 179.247 176.870 -0.206 0.000 1.083 113 L CA 0.837 55.505 54.840 -0.287 0.000 0.752 113 L CB -0.397 41.456 42.059 -0.344 0.000 0.899 113 L HN 0.087 nan 8.230 nan 0.000 0.433 114 S N -0.703 114.917 115.700 -0.134 0.000 2.382 114 S HA -0.218 4.251 4.470 -0.001 0.000 0.228 114 S C 1.948 176.511 174.600 -0.061 0.000 1.027 114 S CA 1.170 59.319 58.200 -0.085 0.000 0.991 114 S CB -0.177 62.986 63.200 -0.061 0.000 0.823 114 S HN 0.477 nan 8.310 nan 0.000 0.469 115 Q N 0.320 120.086 119.800 -0.057 0.000 2.119 115 Q HA -0.048 4.292 4.340 -0.001 0.000 0.201 115 Q C 2.265 178.247 176.000 -0.031 0.000 0.972 115 Q CA 1.201 56.984 55.803 -0.032 0.000 0.847 115 Q CB -0.325 28.401 28.738 -0.019 0.000 0.903 115 Q HN 0.351 nan 8.270 nan 0.000 0.433 116 V N 1.392 121.267 119.914 -0.065 0.000 2.295 116 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 116 V C 1.372 177.479 176.094 0.022 0.000 1.049 116 V CA 1.208 63.483 62.300 -0.040 0.000 1.024 116 V CB -0.929 30.774 31.823 -0.201 0.000 0.648 116 V HN 0.369 nan 8.190 nan 0.000 0.447 120 C N 2.247 121.530 119.300 -0.028 0.000 2.562 120 C HA 0.388 4.848 4.460 -0.001 0.000 0.266 120 C C 0.872 175.832 174.990 -0.050 0.000 1.382 120 C CA -0.302 58.661 59.018 -0.091 0.000 1.742 120 C CB -0.775 26.868 27.740 -0.162 0.000 1.812 120 C HN 0.457 nan 8.230 nan 0.000 0.559 121 R N -1.379 119.111 120.500 -0.017 0.000 3.422 121 R HA -0.177 4.163 4.340 -0.001 0.000 0.267 121 R C -0.512 175.788 176.300 0.000 0.000 1.074 121 R CA 0.678 56.773 56.100 -0.008 0.000 0.718 121 R CB -2.689 27.603 30.300 -0.013 0.000 1.157 121 R HN 0.682 nan 8.270 nan 0.000 0.440 122 C N 1.310 120.622 119.300 0.021 0.000 2.499 122 C HA 0.156 4.616 4.460 -0.001 0.000 0.386 122 C C 2.086 177.085 174.990 0.016 0.000 1.293 122 C CA 0.269 59.310 59.018 0.037 0.000 1.884 122 C CB 1.104 28.904 27.740 0.102 0.000 2.509 122 C HN 0.627 nan 8.230 nan 0.000 0.566 123 S N 1.452 117.151 115.700 -0.002 0.000 2.558 123 S HA 0.111 4.581 4.470 -0.001 0.000 0.217 123 S C 0.519 175.127 174.600 0.015 0.000 0.975 123 S CA 0.207 58.408 58.200 0.002 0.000 0.912 123 S CB 0.050 63.248 63.200 -0.005 0.000 0.776 123 S HN 0.765 nan 8.310 nan 0.000 0.526 127 F N -1.188 118.441 119.950 -0.535 0.000 2.842 127 F HA 0.622 5.149 4.527 -0.000 0.000 0.319 127 F C -2.105 173.508 175.800 -0.312 0.000 1.159 127 F CA -1.183 56.422 58.000 -0.658 0.000 0.902 127 F CB 1.043 39.690 39.000 -0.588 0.000 1.311 127 F HN 0.333 nan 8.300 nan 0.000 0.453 128 L N 2.158 123.389 121.223 0.013 0.000 2.331 128 L HA 0.911 5.251 4.340 -0.001 0.000 0.275 128 L C -0.919 176.019 176.870 0.114 0.000 1.022 128 L CA -1.387 53.477 54.840 0.040 0.000 0.812 128 L CB 1.987 44.109 42.059 0.105 0.000 1.257 128 L HN 0.590 nan 8.230 nan 0.000 0.435 129 V N 0.990 120.938 119.914 0.057 0.000 2.760 129 V HA 0.531 4.651 4.120 -0.001 0.000 0.309 129 V C 0.091 176.134 176.094 -0.084 0.000 1.077 129 V CA -0.905 61.440 62.300 0.075 0.000 0.910 129 V CB 1.838 33.759 31.823 0.164 0.000 1.008 129 V HN 0.878 nan 8.190 nan 0.000 0.424 130 A N 2.252 124.954 122.820 -0.196 0.000 2.498 130 A HA 0.315 4.635 4.320 -0.001 0.000 0.239 130 A C 1.252 178.454 177.584 -0.635 0.000 1.068 130 A CA -0.035 51.651 52.037 -0.585 0.000 0.766 130 A CB 0.124 18.597 19.000 -0.878 0.000 1.003 130 A HN 0.925 nan 8.150 nan 0.000 0.497 131 E N 1.101 120.862 120.200 -0.733 0.000 2.097 131 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 131 E C 1.327 177.835 176.600 -0.152 0.000 1.000 131 E CA 2.266 58.470 56.400 -0.327 0.000 0.804 131 E CB -0.189 29.439 29.700 -0.119 0.000 0.740 131 E HN 0.999 nan 8.360 nan 0.000 0.454 132 W N 0.434 121.775 121.300 0.069 0.000 3.353 132 W HA 0.228 4.888 4.660 -0.000 0.000 0.304 132 W C 0.529 177.103 176.519 0.091 0.000 1.273 132 W CA -0.649 56.736 57.345 0.066 0.000 1.773 132 W CB -1.007 28.481 29.460 0.047 0.000 1.095 132 W HN -0.182 nan 8.180 nan 0.000 0.676 133 N N 2.047 120.724 118.700 -0.039 0.000 3.124 133 N HA -0.052 4.688 4.740 -0.001 0.000 0.284 133 N C 1.199 176.792 175.510 0.138 0.000 1.209 133 N CA -0.055 53.065 53.050 0.116 0.000 1.149 133 N CB 0.329 38.847 38.487 0.051 0.000 1.434 133 N HN 0.041 nan 8.380 nan 0.000 0.529 134 E N 0.831 121.128 120.200 0.162 0.000 2.118 134 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 134 E C -0.838 175.829 176.600 0.112 0.000 0.992 134 E CA 1.118 57.596 56.400 0.129 0.000 0.804 134 E CB -0.935 28.840 29.700 0.124 0.000 0.741 134 E HN 0.630 nan 8.360 nan 0.000 0.458 135 P HA -0.056 nan 4.420 nan 0.000 0.215 135 P C 1.544 178.849 177.300 0.009 0.000 1.157 135 P CA 1.407 64.533 63.100 0.042 0.000 0.868 135 P CB 0.056 31.764 31.700 0.013 0.000 0.788 136 S N -1.086 114.625 115.700 0.019 0.000 2.371 136 S HA -0.048 4.421 4.470 -0.001 0.000 0.224 136 S C 1.889 176.591 174.600 0.171 0.000 1.029 136 S CA 0.810 59.001 58.200 -0.016 0.000 0.978 136 S CB -1.008 62.242 63.200 0.084 0.000 0.833 136 S HN 0.076 nan 8.310 nan 0.000 0.466 137 I N 2.331 123.028 120.570 0.212 0.000 2.163 137 I HA -0.244 3.926 4.170 -0.001 0.000 0.243 137 I C 2.091 178.332 176.117 0.206 0.000 1.085 137 I CA 0.999 62.446 61.300 0.244 0.000 1.347 137 I CB -0.396 37.696 38.000 0.154 0.000 1.044 137 I HN 0.258 nan 8.210 nan 0.000 0.408 138 N N 0.575 119.360 118.700 0.143 0.000 2.142 138 N HA -0.188 4.552 4.740 -0.001 0.000 0.186 138 N C 1.796 177.367 175.510 0.101 0.000 1.023 138 N CA 1.239 54.355 53.050 0.110 0.000 0.852 138 N CB -0.532 38.008 38.487 0.087 0.000 0.998 138 N HN 0.303 nan 8.380 nan 0.000 0.424 139 F N 1.089 120.980 119.950 -0.099 0.000 2.095 139 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 139 F C 1.892 177.606 175.800 -0.144 0.000 1.104 139 F CA 1.468 59.345 58.000 -0.205 0.000 1.232 139 F CB -0.320 38.440 39.000 -0.400 0.000 0.987 139 F HN -0.049 nan 8.300 nan 0.000 0.475 140 Y N 0.647 121.045 120.300 0.164 0.000 2.220 140 Y HA -0.072 4.477 4.550 -0.000 0.000 0.291 140 Y C 2.404 178.314 175.900 0.016 0.000 1.129 140 Y CA 1.329 59.465 58.100 0.059 0.000 1.161 140 Y CB -0.919 37.693 38.460 0.252 0.000 0.997 140 Y HN -0.009 nan 8.280 nan 0.000 0.522 141 K N 0.025 120.548 120.400 0.205 0.000 2.147 141 K HA -0.147 4.172 4.320 -0.001 0.000 0.205 141 K C 2.068 178.689 176.600 0.035 0.000 1.049 141 K CA 1.037 57.390 56.287 0.110 0.000 0.936 141 K CB -0.169 32.389 32.500 0.096 0.000 0.722 141 K HN 0.259 nan 8.250 nan 0.000 0.446 142 R N 0.403 120.895 120.500 -0.013 0.000 2.241 142 R HA -0.060 4.280 4.340 -0.001 0.000 0.224 142 R C 1.524 177.775 176.300 -0.082 0.000 1.101 142 R CA 0.917 56.986 56.100 -0.052 0.000 0.995 142 R CB 0.036 30.284 30.300 -0.087 0.000 0.870 142 R HN 0.113 nan 8.270 nan 0.000 0.463 143 R N -1.007 119.432 120.500 -0.101 0.000 2.393 143 R HA 0.122 4.462 4.340 -0.001 0.000 0.244 143 R C 0.718 177.005 176.300 -0.022 0.000 0.920 143 R CA 0.487 56.529 56.100 -0.096 0.000 1.076 143 R CB 1.121 31.315 30.300 -0.177 0.000 1.119 143 R HN 0.320 nan 8.270 nan 0.000 0.524 144 G N 0.282 109.085 108.800 0.006 0.000 2.179 144 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.220 144 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.220 144 G C 0.262 175.184 174.900 0.036 0.000 0.990 144 G CA -0.181 44.929 45.100 0.017 0.000 0.646 144 G HN 0.455 nan 8.290 nan 0.000 0.517 145 A N 0.202 123.070 122.820 0.081 0.000 2.483 145 A HA 0.689 5.009 4.320 -0.001 0.000 0.238 145 A C 0.902 178.498 177.584 0.021 0.000 1.070 145 A CA 1.210 53.298 52.037 0.086 0.000 0.770 145 A CB 0.394 19.529 19.000 0.225 0.000 1.008 145 A HN 2.049 nan 8.150 nan 0.000 0.497 146 S N 0.683 116.354 115.700 -0.048 0.000 2.542 146 S HA 0.500 4.970 4.470 -0.001 0.000 0.293 146 S C -0.986 173.542 174.600 -0.119 0.000 1.089 146 S CA -0.743 57.419 58.200 -0.064 0.000 0.961 146 S CB 1.778 64.940 63.200 -0.062 0.000 1.062 146 S HN 0.676 nan 8.310 nan 0.000 0.483 147 D N 2.093 122.442 120.400 -0.086 0.000 2.365 147 D HA 0.239 4.879 4.640 -0.001 0.000 0.237 147 D C 0.868 177.111 176.300 -0.096 0.000 1.190 147 D CA -0.407 53.535 54.000 -0.097 0.000 0.867 147 D CB 0.475 41.245 40.800 -0.050 0.000 1.050 147 D HN 0.619 nan 8.370 nan 0.000 0.491 148 L N 2.484 123.634 121.223 -0.122 0.000 2.217 148 L HA -0.098 4.242 4.340 -0.001 0.000 0.211 148 L C 2.288 179.162 176.870 0.007 0.000 1.107 148 L CA 0.354 55.167 54.840 -0.046 0.000 0.783 148 L CB -0.084 41.957 42.059 -0.031 0.000 0.919 148 L HN 0.299 nan 8.230 nan 0.000 0.442 149 S N -0.737 114.961 115.700 -0.004 0.000 2.402 149 S HA -0.131 4.339 4.470 -0.001 0.000 0.229 149 S C 2.183 176.752 174.600 -0.051 0.000 1.021 149 S CA 1.369 59.575 58.200 0.010 0.000 0.974 149 S CB 0.047 63.254 63.200 0.012 0.000 0.800 149 S HN 0.372 nan 8.310 nan 0.000 0.484 150 S N 1.070 116.736 115.700 -0.057 0.000 2.341 150 S HA 0.019 4.489 4.470 -0.001 0.000 0.216 150 S C 1.912 176.456 174.600 -0.094 0.000 1.034 150 S CA 0.591 58.752 58.200 -0.065 0.000 0.964 150 S CB -0.263 62.910 63.200 -0.046 0.000 0.882 150 S HN 0.352 nan 8.310 nan 0.000 0.469 151 E N 1.508 121.653 120.200 -0.092 0.000 2.077 151 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 151 E C 1.392 177.892 176.600 -0.166 0.000 0.989 151 E CA 1.115 57.451 56.400 -0.105 0.000 0.800 151 E CB -0.207 29.445 29.700 -0.080 0.000 0.746 151 E HN 0.626 nan 8.360 nan 0.000 0.452 152 E N -1.138 118.919 120.200 -0.239 0.000 2.526 152 E HA 0.236 4.585 4.350 -0.001 0.000 0.208 152 E C 0.693 176.830 176.600 -0.773 0.000 0.997 152 E CA 0.303 56.415 56.400 -0.479 0.000 0.961 152 E CB 0.875 30.316 29.700 -0.433 0.000 1.030 152 E HN 0.265 nan 8.360 nan 0.000 0.483 153 G N 1.716 110.241 108.800 -0.458 0.000 2.166 153 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 153 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 153 G C -0.227 174.492 174.900 -0.302 0.000 0.986 153 G CA 0.112 44.998 45.100 -0.356 0.000 0.683 153 G HN 0.269 nan 8.290 nan 0.000 0.527 154 W N 0.253 121.537 121.300 -0.026 0.000 2.181 154 W HA 0.632 5.291 4.660 -0.002 0.000 0.335 154 W C 0.931 177.475 176.519 0.042 0.000 1.310 154 W CA -0.688 56.658 57.345 0.002 0.000 1.226 154 W CB 0.522 29.971 29.460 -0.017 0.000 1.155 154 W HN -0.031 nan 8.180 nan 0.000 0.565 155 R N 2.791 123.541 120.500 0.417 0.000 2.561 155 R HA 0.375 4.714 4.340 -0.001 0.000 0.297 155 R C -1.256 175.280 176.300 0.393 0.000 0.969 155 R CA -1.522 54.778 56.100 0.333 0.000 0.879 155 R CB 1.613 32.151 30.300 0.397 0.000 1.178 155 R HN 0.433 nan 8.270 nan 0.000 0.445 156 L N 3.207 124.568 121.223 0.229 0.000 2.313 156 L HA 0.417 4.756 4.340 -0.001 0.000 0.282 156 L C -1.106 175.867 176.870 0.171 0.000 1.092 156 L CA 0.247 55.209 54.840 0.202 0.000 0.831 156 L CB 0.020 42.144 42.059 0.110 0.000 1.159 156 L HN 0.354 nan 8.230 nan 0.000 0.442 157 F N 4.374 124.349 119.950 0.043 0.000 2.523 157 F HA 0.670 5.198 4.527 0.001 0.000 0.329 157 F C -0.079 175.734 175.800 0.021 0.000 1.061 157 F CA -0.511 57.507 58.000 0.030 0.000 0.967 157 F CB 1.713 40.730 39.000 0.027 0.000 1.218 157 F HN 0.489 nan 8.300 nan 0.000 0.480 158 K N 1.495 121.984 120.400 0.149 0.000 2.502 158 K HA 0.785 5.105 4.320 -0.001 0.000 0.257 158 K C -1.857 174.801 176.600 0.095 0.000 0.938 158 K CA -0.678 55.670 56.287 0.100 0.000 0.819 158 K CB 2.402 34.933 32.500 0.052 0.000 1.333 158 K HN 0.584 nan 8.250 nan 0.000 0.434 159 I N 2.596 123.220 120.570 0.091 0.000 2.439 159 I HA 0.200 4.370 4.170 -0.001 0.000 0.283 159 I C -0.747 175.448 176.117 0.130 0.000 1.023 159 I CA -0.875 60.485 61.300 0.099 0.000 1.100 159 I CB 1.686 39.739 38.000 0.087 0.000 1.238 159 I HN 0.647 nan 8.210 nan 0.000 0.445 160 D N 5.417 125.931 120.400 0.190 0.000 2.377 160 D HA 0.075 4.715 4.640 -0.001 0.000 0.245 160 D C 1.287 177.661 176.300 0.123 0.000 1.196 160 D CA -0.244 53.843 54.000 0.145 0.000 0.962 160 D CB 1.035 41.920 40.800 0.141 0.000 1.127 160 D HN 0.512 nan 8.370 nan 0.000 0.471 161 K N 0.713 121.143 120.400 0.049 0.000 2.089 161 K HA -0.280 4.039 4.320 -0.001 0.000 0.210 161 K C 1.378 177.964 176.600 -0.023 0.000 1.048 161 K CA 1.766 58.060 56.287 0.012 0.000 0.926 161 K CB -0.372 32.121 32.500 -0.012 0.000 0.714 161 K HN 0.577 nan 8.250 nan 0.000 0.448 162 E N 0.326 120.471 120.200 -0.091 0.000 2.160 162 E HA -0.226 4.123 4.350 -0.001 0.000 0.195 162 E C 1.578 178.015 176.600 -0.272 0.000 0.991 162 E CA 1.202 57.468 56.400 -0.224 0.000 0.810 162 E CB -0.482 29.001 29.700 -0.361 0.000 0.742 162 E HN 0.487 nan 8.360 nan 0.000 0.466 163 Y N 0.873 121.178 120.300 0.009 0.000 2.365 163 Y HA 0.104 4.654 4.550 -0.001 0.000 0.293 163 Y C 2.161 178.067 175.900 0.011 0.000 1.119 163 Y CA 0.538 58.646 58.100 0.013 0.000 1.203 163 Y CB -0.037 38.435 38.460 0.021 0.000 1.026 163 Y HN -0.013 nan 8.280 nan 0.000 0.549 164 L N -0.923 120.380 121.223 0.133 0.000 2.056 164 L HA -0.218 4.122 4.340 -0.001 0.000 0.207 164 L C 2.212 179.108 176.870 0.042 0.000 1.078 164 L CA 1.094 55.980 54.840 0.077 0.000 0.749 164 L CB -0.680 41.409 42.059 0.050 0.000 0.901 164 L HN 0.245 nan 8.230 nan 0.000 0.433 165 L N -0.296 120.936 121.223 0.015 0.000 2.042 165 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 165 L C 1.615 178.488 176.870 0.005 0.000 1.076 165 L CA 1.140 55.978 54.840 -0.005 0.000 0.749 165 L CB -0.297 41.742 42.059 -0.032 0.000 0.893 165 L HN 0.217 nan 8.230 nan 0.000 0.432 169 T N -1.231 113.329 114.554 0.010 0.000 3.107 169 T HA 0.414 4.763 4.350 -0.001 0.000 0.249 169 T C 0.383 175.088 174.700 0.009 0.000 1.096 169 T CA 0.996 63.099 62.100 0.006 0.000 1.012 169 T CB 0.041 68.909 68.868 0.001 0.000 0.977 169 T HN 0.605 nan 8.240 nan 0.000 0.527 170 E N 0.000 120.209 120.200 0.015 0.000 2.725 170 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 170 E CA 0.000 56.410 56.400 0.016 0.000 0.976 170 E CB 0.000 29.707 29.700 0.012 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440