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 1rid_1_A DATA FIRST_RESID 1 DATA SEQUENCE CcTIPSRPIN MKFKNSVETD ANANYNIGDT IEYLcLPGYR KQKMGPIYAK DATA SEQUENCE cTGTGWTLFN QcIKRRcPSP RDIDNGQLDI GGVDFGSSIT YScNSGYHLI DATA SEQUENCE GESKSYcELG STGSMVWNPE APIcESVKcQ SPPSISNGRH NGYEDFYTDG DATA SEQUENCE SVVTYScNSG YSLIGNSGVL cSGGEWSDPP TcQIVKcPHP TISNGYLSSG DATA SEQUENCE FKRSYSYNDN VDFKcKYGYK LSGSSSSTcS PGNTWKPELP KcVR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.855 174.990 -0.225 0.000 1.270 1 C CA 0.000 58.950 59.018 -0.113 0.000 1.963 1 C CB 0.000 27.687 27.740 -0.089 0.000 2.134 2 c N 2.034 120.448 118.600 -0.309 0.000 2.351 2 c HA 0.888 5.459 4.570 0.000 0.000 0.359 2 c C 1.002 174.845 174.090 -0.412 0.000 1.193 2 c CA 0.283 56.333 56.329 -0.464 0.000 2.270 2 c CB 1.391 43.572 42.510 -0.550 0.000 2.369 2 c HN 0.996 nan 8.230 nan 0.000 0.553 3 T N 2.078 116.358 114.554 -0.457 0.000 2.876 3 T HA 0.514 4.864 4.350 0.000 0.000 0.277 3 T C 0.068 174.774 174.700 0.009 0.000 0.997 3 T CA -0.504 61.466 62.100 -0.216 0.000 0.966 3 T CB 0.519 69.283 68.868 -0.173 0.000 1.312 3 T HN 0.722 nan 8.240 nan 0.000 0.598 4 I N 0.026 120.667 120.570 0.118 0.000 3.060 4 I HA 0.366 4.536 4.170 0.000 0.000 0.285 4 I C -2.163 174.177 176.117 0.373 0.000 1.190 4 I CA -1.755 59.663 61.300 0.198 0.000 1.363 4 I CB -0.509 37.560 38.000 0.114 0.000 1.396 4 I HN 0.343 nan 8.210 nan 0.000 0.607 5 P HA 0.106 nan 4.420 nan 0.000 0.275 5 P C -0.647 176.659 177.300 0.011 0.000 1.270 5 P CA -0.471 62.673 63.100 0.072 0.000 0.791 5 P CB 0.235 31.945 31.700 0.016 0.000 1.089 6 S N -0.980 114.638 115.700 -0.136 0.000 2.585 6 S HA 0.238 4.708 4.470 0.000 0.000 0.273 6 S C 1.098 175.655 174.600 -0.072 0.000 1.339 6 S CA -0.418 57.703 58.200 -0.131 0.000 1.028 6 S CB 1.302 64.347 63.200 -0.258 0.000 0.906 6 S HN 0.442 nan 8.310 nan 0.000 0.528 7 R N 0.879 121.354 120.500 -0.042 0.000 2.074 7 R HA 0.192 4.533 4.340 0.000 0.000 0.218 7 R C -1.496 174.774 176.300 -0.050 0.000 1.137 7 R CA -0.330 55.757 56.100 -0.021 0.000 0.998 7 R CB -1.405 28.904 30.300 0.015 0.000 0.895 7 R HN 0.545 nan 8.270 nan 0.000 0.442 8 P HA -0.122 nan 4.420 nan 0.000 0.264 8 P C -0.790 176.444 177.300 -0.110 0.000 1.156 8 P CA 0.996 64.046 63.100 -0.083 0.000 0.756 8 P CB 0.258 31.895 31.700 -0.104 0.000 0.764 9 I N 2.381 122.916 120.570 -0.057 0.000 2.440 9 I HA 0.167 4.338 4.170 0.000 0.000 0.294 9 I C 0.540 176.633 176.117 -0.041 0.000 0.995 9 I CA -0.574 60.710 61.300 -0.027 0.000 1.306 9 I CB 0.354 38.362 38.000 0.014 0.000 1.407 9 I HN 0.373 nan 8.210 nan 0.000 0.501 10 N N 5.699 124.380 118.700 -0.032 0.000 2.621 10 N HA -0.154 4.586 4.740 0.000 0.000 0.269 10 N C -0.911 174.507 175.510 -0.153 0.000 1.154 10 N CA 0.738 53.761 53.050 -0.046 0.000 0.696 10 N CB -0.412 38.129 38.487 0.091 0.000 0.878 10 N HN 0.668 nan 8.380 nan 0.000 0.550 11 M N 0.028 119.426 119.600 -0.337 0.000 3.079 11 M HA 0.274 4.754 4.480 0.000 0.000 0.277 11 M C -0.833 175.123 176.300 -0.573 0.000 1.317 11 M CA -0.808 54.241 55.300 -0.419 0.000 0.793 11 M CB 1.695 34.053 32.600 -0.404 0.000 1.690 11 M HN 0.137 nan 8.290 nan 0.000 0.451 12 K N 0.809 120.898 120.400 -0.519 0.000 2.218 12 K HA 0.496 4.816 4.320 0.000 0.000 0.276 12 K C -1.652 174.680 176.600 -0.447 0.000 1.022 12 K CA -0.084 55.972 56.287 -0.384 0.000 0.946 12 K CB 0.530 32.821 32.500 -0.349 0.000 1.000 12 K HN 0.296 nan 8.250 nan 0.000 0.468 13 F N 0.903 120.840 119.950 -0.023 0.000 2.541 13 F HA 0.386 4.913 4.527 0.000 0.000 0.331 13 F C 0.004 175.859 175.800 0.093 0.000 1.057 13 F CA -1.014 56.999 58.000 0.022 0.000 0.975 13 F CB 1.937 40.917 39.000 -0.034 0.000 1.246 13 F HN 0.326 nan 8.300 nan 0.000 0.484 14 K N 1.359 121.905 120.400 0.244 0.000 2.339 14 K HA 0.417 4.738 4.320 0.000 0.000 0.264 14 K C -1.255 175.372 176.600 0.044 0.000 0.986 14 K CA -0.664 55.665 56.287 0.069 0.000 0.866 14 K CB 1.243 33.706 32.500 -0.062 0.000 1.103 14 K HN 0.424 nan 8.250 nan 0.000 0.441 15 N N 1.872 120.581 118.700 0.014 0.000 2.732 15 N HA 0.134 4.874 4.740 0.000 0.000 0.247 15 N C -2.111 173.382 175.510 -0.028 0.000 1.305 15 N CA -0.303 52.743 53.050 -0.007 0.000 0.762 15 N CB 1.011 39.495 38.487 -0.005 0.000 1.361 15 N HN 0.591 nan 8.380 nan 0.000 0.545 16 S N -0.279 115.394 115.700 -0.045 0.000 2.542 16 S HA 0.234 4.704 4.470 0.000 0.000 0.276 16 S C 0.771 175.338 174.600 -0.055 0.000 1.148 16 S CA -0.486 57.679 58.200 -0.058 0.000 0.886 16 S CB 1.007 64.153 63.200 -0.091 0.000 1.109 16 S HN 0.141 nan 8.310 nan 0.000 0.458 17 V N -0.553 119.333 119.914 -0.047 0.000 2.322 17 V HA -0.293 3.828 4.120 0.000 0.000 0.259 17 V C 0.708 176.784 176.094 -0.030 0.000 1.259 17 V CA 2.584 64.862 62.300 -0.037 0.000 1.141 17 V CB -1.490 30.310 31.823 -0.038 0.000 1.045 17 V HN 0.930 nan 8.190 nan 0.000 0.489 18 E N -1.130 119.049 120.200 -0.034 0.000 2.235 18 E HA 0.452 4.802 4.350 0.000 0.000 0.252 18 E C -0.425 176.167 176.600 -0.015 0.000 0.886 18 E CA -0.011 56.378 56.400 -0.019 0.000 0.767 18 E CB 1.596 31.288 29.700 -0.013 0.000 1.205 18 E HN 0.262 nan 8.360 nan 0.000 0.421 19 T N 3.060 117.610 114.554 -0.008 0.000 3.241 19 T HA 0.346 4.696 4.350 0.000 0.000 0.387 19 T C -0.766 173.939 174.700 0.007 0.000 1.451 19 T CA -0.815 61.283 62.100 -0.003 0.000 1.363 19 T CB 0.225 69.088 68.868 -0.009 0.000 1.074 19 T HN 0.223 nan 8.240 nan 0.000 0.598 20 D N 0.705 121.116 120.400 0.018 0.000 2.449 20 D HA 0.637 5.277 4.640 0.000 0.000 0.250 20 D C 1.113 177.435 176.300 0.037 0.000 1.050 20 D CA -0.685 53.331 54.000 0.027 0.000 1.024 20 D CB 2.057 42.878 40.800 0.036 0.000 1.218 20 D HN 0.358 nan 8.370 nan 0.000 0.566 21 A N 0.774 123.618 122.820 0.040 0.000 1.861 21 A HA -0.017 4.303 4.320 0.000 0.000 0.212 21 A C 0.850 178.473 177.584 0.064 0.000 1.199 21 A CA 0.803 52.867 52.037 0.045 0.000 0.613 21 A CB -0.056 18.967 19.000 0.038 0.000 0.846 21 A HN 0.441 nan 8.150 nan 0.000 0.446 22 N N 0.114 118.862 118.700 0.081 0.000 2.437 22 N HA 0.562 5.302 4.740 0.000 0.000 0.259 22 N C 0.019 175.614 175.510 0.142 0.000 0.983 22 N CA 0.575 53.703 53.050 0.130 0.000 0.937 22 N CB 1.630 40.218 38.487 0.168 0.000 1.122 22 N HN 0.432 nan 8.380 nan 0.000 0.499 23 A N 3.111 126.018 122.820 0.145 0.000 3.596 23 A HA 0.362 4.682 4.320 0.000 0.000 0.189 23 A C -0.148 177.547 177.584 0.186 0.000 1.478 23 A CA -0.385 51.736 52.037 0.140 0.000 1.680 23 A CB -0.455 18.609 19.000 0.106 0.000 1.562 23 A HN 0.668 nan 8.150 nan 0.000 0.575 24 N N -0.531 118.266 118.700 0.160 0.000 2.293 24 N HA 0.277 5.017 4.740 0.000 0.000 0.253 24 N C -0.676 174.858 175.510 0.040 0.000 1.248 24 N CA 0.826 53.958 53.050 0.137 0.000 0.845 24 N CB 0.103 38.690 38.487 0.166 0.000 1.073 24 N HN 0.573 nan 8.380 nan 0.000 0.464 25 Y N -0.017 120.273 120.300 -0.016 0.000 3.288 25 Y HA 0.348 4.898 4.550 0.000 0.000 0.283 25 Y C -0.045 175.820 175.900 -0.058 0.000 1.866 25 Y CA -0.810 57.268 58.100 -0.037 0.000 0.808 25 Y CB 0.575 39.024 38.460 -0.019 0.000 1.331 25 Y HN 0.693 nan 8.280 nan 0.000 0.664 26 N N -0.191 118.603 118.700 0.157 0.000 2.314 26 N HA 0.476 5.216 4.740 0.000 0.000 0.304 26 N C -1.483 174.053 175.510 0.043 0.000 1.073 26 N CA -0.639 52.441 53.050 0.049 0.000 0.822 26 N CB 1.695 40.205 38.487 0.038 0.000 1.280 26 N HN 0.511 nan 8.380 nan 0.000 0.489 27 I N 0.375 120.954 120.570 0.016 0.000 7.277 27 I HA -0.197 3.973 4.170 0.000 0.000 0.126 27 I C 0.299 176.429 176.117 0.022 0.000 1.720 27 I CA 1.144 62.453 61.300 0.015 0.000 2.268 27 I CB -1.457 36.550 38.000 0.011 0.000 3.404 27 I HN 1.090 nan 8.210 nan 0.000 0.234 28 G N 2.455 111.272 108.800 0.027 0.000 3.069 28 G HA2 0.272 4.232 3.960 0.000 0.000 0.235 28 G HA3 0.272 4.232 3.960 0.000 0.000 0.235 28 G C -1.119 173.807 174.900 0.043 0.000 3.841 28 G CA -0.770 44.348 45.100 0.031 0.000 0.498 28 G HN 0.339 nan 8.290 nan 0.000 0.354 29 D N 1.056 121.483 120.400 0.046 0.000 2.613 29 D HA 0.494 5.134 4.640 0.000 0.000 0.230 29 D C -0.717 175.623 176.300 0.067 0.000 1.365 29 D CA 0.019 54.060 54.000 0.069 0.000 0.976 29 D CB 1.872 42.730 40.800 0.098 0.000 1.415 29 D HN 0.093 nan 8.370 nan 0.000 0.589 30 T N 2.601 117.176 114.554 0.036 0.000 2.985 30 T HA 0.520 4.870 4.350 0.000 0.000 0.315 30 T C 0.251 174.919 174.700 -0.053 0.000 1.001 30 T CA -0.434 61.673 62.100 0.010 0.000 1.016 30 T CB 0.562 69.431 68.868 0.002 0.000 0.993 30 T HN 0.184 nan 8.240 nan 0.000 0.454 31 I N 1.676 122.183 120.570 -0.104 0.000 2.474 31 I HA 0.512 4.683 4.170 0.000 0.000 0.294 31 I C 0.179 176.068 176.117 -0.380 0.000 1.005 31 I CA -0.996 60.159 61.300 -0.243 0.000 1.113 31 I CB 1.994 39.798 38.000 -0.326 0.000 1.289 31 I HN 0.393 nan 8.210 nan 0.000 0.436 32 E N 4.044 123.995 120.200 -0.415 0.000 2.214 32 E HA 0.477 4.827 4.350 0.000 0.000 0.274 32 E C -1.612 174.793 176.600 -0.326 0.000 0.977 32 E CA -0.708 55.394 56.400 -0.495 0.000 0.827 32 E CB 1.791 31.086 29.700 -0.676 0.000 1.130 32 E HN 0.367 nan 8.360 nan 0.000 0.394 33 Y N 0.941 121.291 120.300 0.083 0.000 2.446 33 Y HA 0.467 5.018 4.550 0.000 0.000 0.338 33 Y C -0.124 175.819 175.900 0.072 0.000 1.055 33 Y CA -0.718 57.414 58.100 0.055 0.000 1.101 33 Y CB 1.137 39.619 38.460 0.036 0.000 1.221 33 Y HN 0.270 nan 8.280 nan 0.000 0.460 34 L N 2.086 123.446 121.223 0.227 0.000 2.386 34 L HA 0.604 4.944 4.340 0.000 0.000 0.271 34 L C -0.987 175.954 176.870 0.118 0.000 0.993 34 L CA -0.462 54.465 54.840 0.145 0.000 0.819 34 L CB 1.802 43.919 42.059 0.098 0.000 1.294 34 L HN 0.696 nan 8.230 nan 0.000 0.414 35 c N 2.171 120.817 118.600 0.078 0.000 2.505 35 c HA 0.550 5.120 4.570 0.000 0.000 0.358 35 c C 0.192 174.300 174.090 0.030 0.000 1.226 35 c CA -0.810 55.531 56.329 0.019 0.000 1.900 35 c CB 1.685 44.214 42.510 0.031 0.000 2.306 35 c HN 0.483 nan 8.230 nan 0.000 0.512 36 L N 2.018 123.217 121.223 -0.040 0.000 2.466 36 L HA 0.233 4.573 4.340 0.000 0.000 0.257 36 L C -0.908 176.056 176.870 0.156 0.000 1.189 36 L CA -0.866 53.996 54.840 0.036 0.000 0.813 36 L CB -0.493 41.549 42.059 -0.028 0.000 1.118 36 L HN 0.464 nan 8.230 nan 0.000 0.471 37 P HA -0.195 nan 4.420 nan 0.000 0.214 37 P C 0.361 177.735 177.300 0.124 0.000 1.099 37 P CA 1.574 64.740 63.100 0.110 0.000 0.976 37 P CB 0.068 31.820 31.700 0.086 0.000 0.774 38 G N -2.006 106.875 108.800 0.135 0.000 3.102 38 G HA2 0.470 4.430 3.960 0.000 0.000 0.345 38 G HA3 0.470 4.430 3.960 0.000 0.000 0.345 38 G C -1.464 173.462 174.900 0.044 0.000 1.200 38 G CA 0.094 45.233 45.100 0.065 0.000 1.163 38 G HN 0.087 nan 8.290 nan 0.000 0.465 39 Y N 1.183 121.483 120.300 0.001 0.000 2.479 39 Y HA 0.531 5.081 4.550 0.000 0.000 0.338 39 Y C 0.105 175.989 175.900 -0.026 0.000 1.055 39 Y CA -1.063 57.029 58.100 -0.012 0.000 1.023 39 Y CB 2.014 40.472 38.460 -0.002 0.000 1.287 39 Y HN 0.320 nan 8.280 nan 0.000 0.447 40 R N 2.206 122.761 120.500 0.091 0.000 2.856 40 R HA 0.569 4.910 4.340 0.000 0.000 0.258 40 R C -0.718 175.576 176.300 -0.010 0.000 1.066 40 R CA -1.114 54.989 56.100 0.004 0.000 1.045 40 R CB 1.582 31.838 30.300 -0.073 0.000 1.178 40 R HN 0.644 nan 8.270 nan 0.000 0.499 41 K N 1.082 121.426 120.400 -0.094 0.000 2.177 41 K HA 0.290 4.610 4.320 0.000 0.000 0.238 41 K C 0.177 176.686 176.600 -0.152 0.000 1.015 41 K CA -0.766 55.449 56.287 -0.120 0.000 0.922 41 K CB 0.842 33.254 32.500 -0.146 0.000 1.127 41 K HN 0.251 nan 8.250 nan 0.000 0.469 42 Q N 1.071 120.789 119.800 -0.138 0.000 2.306 42 Q HA 0.231 4.571 4.340 0.000 0.000 0.269 42 Q C -0.863 175.064 176.000 -0.121 0.000 1.053 42 Q CA -0.671 55.058 55.803 -0.124 0.000 0.879 42 Q CB 1.916 30.603 28.738 -0.084 0.000 1.344 42 Q HN 0.482 nan 8.270 nan 0.000 0.464 43 K N 0.314 120.655 120.400 -0.098 0.000 2.237 43 K HA 0.478 4.798 4.320 0.000 0.000 0.270 43 K C -0.578 175.998 176.600 -0.039 0.000 1.015 43 K CA -0.436 55.807 56.287 -0.074 0.000 0.949 43 K CB 0.305 32.770 32.500 -0.057 0.000 0.976 43 K HN 0.455 nan 8.250 nan 0.000 0.472 44 M N 0.042 119.629 119.600 -0.022 0.000 3.952 44 M HA -0.016 4.464 4.480 0.000 0.000 0.159 44 M C -0.317 176.000 176.300 0.029 0.000 1.511 44 M CA 1.126 56.431 55.300 0.010 0.000 1.067 44 M CB -1.473 31.139 32.600 0.020 0.000 1.341 44 M HN 1.090 nan 8.290 nan 0.000 0.298 45 G N 2.243 111.051 108.800 0.013 0.000 2.344 45 G HA2 0.303 4.263 3.960 0.000 0.000 0.252 45 G HA3 0.303 4.263 3.960 0.000 0.000 0.252 45 G C -2.188 172.688 174.900 -0.040 0.000 1.415 45 G CA -0.354 44.752 45.100 0.010 0.000 1.224 45 G HN 0.395 nan 8.290 nan 0.000 0.616 46 P HA 0.062 nan 4.420 nan 0.000 0.215 46 P C 1.407 178.644 177.300 -0.105 0.000 1.157 46 P CA 1.061 64.130 63.100 -0.053 0.000 0.856 46 P CB 0.168 31.855 31.700 -0.022 0.000 0.786 47 I N -5.338 115.184 120.570 -0.080 0.000 3.501 47 I HA 0.389 4.559 4.170 0.000 0.000 0.297 47 I C 0.670 176.709 176.117 -0.129 0.000 1.199 47 I CA -1.431 59.803 61.300 -0.111 0.000 0.987 47 I CB 0.055 38.063 38.000 0.013 0.000 1.365 47 I HN -0.256 nan 8.210 nan 0.000 0.574 48 Y N 0.869 121.194 120.300 0.041 0.000 2.230 48 Y HA 0.468 5.018 4.550 0.000 0.000 0.354 48 Y C 0.981 176.887 175.900 0.010 0.000 1.343 48 Y CA -0.127 57.989 58.100 0.027 0.000 1.693 48 Y CB 0.238 38.674 38.460 -0.041 0.000 1.553 48 Y HN 0.656 nan 8.280 nan 0.000 0.599 49 A N 1.513 124.385 122.820 0.085 0.000 2.491 49 A HA 0.277 4.598 4.320 0.000 0.000 0.261 49 A C -0.196 177.447 177.584 0.099 0.000 1.101 49 A CA -0.202 51.850 52.037 0.024 0.000 0.772 49 A CB -0.418 18.405 19.000 -0.296 0.000 1.043 49 A HN 0.649 nan 8.150 nan 0.000 0.501 50 K N 1.233 121.738 120.400 0.175 0.000 2.371 50 K HA 0.493 4.813 4.320 0.000 0.000 0.251 50 K C -1.363 175.363 176.600 0.210 0.000 0.934 50 K CA -0.504 55.882 56.287 0.166 0.000 0.798 50 K CB 2.164 34.731 32.500 0.111 0.000 1.204 50 K HN 0.716 nan 8.250 nan 0.000 0.427 51 c N 2.195 120.863 118.600 0.115 0.000 2.322 51 c HA 0.646 5.217 4.570 0.000 0.000 0.324 51 c C -0.458 173.598 174.090 -0.058 0.000 1.284 51 c CA 0.072 56.381 56.329 -0.033 0.000 1.606 51 c CB 0.199 42.625 42.510 -0.139 0.000 2.251 51 c HN 0.774 nan 8.230 nan 0.000 0.502 52 T N 3.920 118.419 114.554 -0.091 0.000 2.893 52 T HA 0.576 4.926 4.350 0.000 0.000 0.291 52 T C 0.146 174.774 174.700 -0.119 0.000 1.028 52 T CA -0.248 61.812 62.100 -0.066 0.000 0.995 52 T CB 1.658 70.517 68.868 -0.015 0.000 1.051 52 T HN 0.988 nan 8.240 nan 0.000 0.470 53 G N 0.534 109.278 108.800 -0.093 0.000 2.394 53 G HA2 0.489 4.450 3.960 0.000 0.000 0.298 53 G HA3 0.489 4.450 3.960 0.000 0.000 0.298 53 G C 0.358 175.210 174.900 -0.080 0.000 1.087 53 G CA -0.028 45.008 45.100 -0.107 0.000 1.035 53 G HN 0.799 nan 8.290 nan 0.000 0.420 54 T N 0.604 115.100 114.554 -0.097 0.000 4.132 54 T HA 0.087 4.437 4.350 0.000 0.000 0.337 54 T C 0.677 175.341 174.700 -0.060 0.000 1.192 54 T CA 0.593 62.658 62.100 -0.059 0.000 1.665 54 T CB -0.900 67.955 68.868 -0.022 0.000 0.895 54 T HN 1.383 nan 8.240 nan 0.000 0.558 55 G N -0.673 108.090 108.800 -0.062 0.000 2.663 55 G HA2 0.524 4.484 3.960 0.000 0.000 0.299 55 G HA3 0.524 4.484 3.960 0.000 0.000 0.299 55 G C -2.185 172.678 174.900 -0.062 0.000 1.372 55 G CA -0.726 44.367 45.100 -0.011 0.000 0.781 55 G HN 0.184 nan 8.290 nan 0.000 0.491 56 W N 0.995 122.343 121.300 0.081 0.000 2.311 56 W HA 0.504 5.164 4.660 0.000 0.000 0.310 56 W C 0.185 176.713 176.519 0.016 0.000 1.274 56 W CA -0.060 57.251 57.345 -0.056 0.000 1.215 56 W CB 1.452 30.745 29.460 -0.278 0.000 1.227 56 W HN 0.316 nan 8.180 nan 0.000 0.523 57 T N 5.052 119.748 114.554 0.236 0.000 2.770 57 T HA 0.545 4.895 4.350 0.000 0.000 0.283 57 T C 0.385 175.194 174.700 0.181 0.000 0.988 57 T CA -0.495 61.739 62.100 0.223 0.000 0.957 57 T CB 1.332 70.287 68.868 0.145 0.000 0.930 57 T HN 0.510 nan 8.240 nan 0.000 0.443 58 L N 1.933 123.284 121.223 0.212 0.000 1.254 58 L HA 0.087 4.427 4.340 0.000 0.000 0.076 58 L C -1.118 175.883 176.870 0.220 0.000 1.544 58 L CA 0.109 55.040 54.840 0.151 0.000 1.139 58 L CB -0.824 41.295 42.059 0.100 0.000 2.193 58 L HN 0.740 nan 8.230 nan 0.000 0.436 59 F N 3.263 123.251 119.950 0.064 0.000 2.152 59 F HA -0.150 4.378 4.527 0.000 0.000 0.503 59 F C 0.636 176.399 175.800 -0.063 0.000 1.268 59 F CA 0.624 58.636 58.000 0.019 0.000 1.619 59 F CB -0.358 38.655 39.000 0.022 0.000 2.580 59 F HN 0.530 nan 8.300 nan 0.000 0.727 60 N N 5.786 124.382 118.700 -0.173 0.000 2.492 60 N HA 0.293 5.033 4.740 0.000 0.000 0.262 60 N C -0.646 174.730 175.510 -0.223 0.000 1.202 60 N CA -0.205 52.641 53.050 -0.339 0.000 0.926 60 N CB 1.917 39.968 38.487 -0.726 0.000 1.078 60 N HN 0.759 nan 8.380 nan 0.000 0.454 61 Q N 0.755 120.399 119.800 -0.260 0.000 2.403 61 Q HA 0.274 4.615 4.340 0.000 0.000 0.267 61 Q C -2.054 173.844 176.000 -0.170 0.000 0.991 61 Q CA -0.731 54.965 55.803 -0.179 0.000 0.906 61 Q CB 2.095 30.781 28.738 -0.087 0.000 1.422 61 Q HN 0.805 nan 8.270 nan 0.000 0.400 62 c N 4.895 123.420 118.600 -0.126 0.000 2.364 62 c HA 0.880 5.450 4.570 0.000 0.000 0.324 62 c C -0.545 173.637 174.090 0.154 0.000 1.234 62 c CA -0.246 56.072 56.329 -0.019 0.000 1.417 62 c CB -0.648 41.797 42.510 -0.109 0.000 2.101 62 c HN 0.791 nan 8.230 nan 0.000 0.466 63 I N 2.069 122.725 120.570 0.143 0.000 3.673 63 I HA 0.702 4.873 4.170 0.000 0.000 0.294 63 I C -1.130 174.937 176.117 -0.082 0.000 1.163 63 I CA -0.885 60.451 61.300 0.060 0.000 1.138 63 I CB 1.399 39.393 38.000 -0.010 0.000 1.348 63 I HN 0.443 nan 8.210 nan 0.000 0.455 64 K N 1.017 121.322 120.400 -0.160 0.000 2.640 64 K HA 0.634 4.954 4.320 0.000 0.000 0.245 64 K C -1.467 175.061 176.600 -0.120 0.000 0.962 64 K CA -0.535 55.640 56.287 -0.187 0.000 0.896 64 K CB 1.234 33.549 32.500 -0.309 0.000 1.147 64 K HN 0.696 nan 8.250 nan 0.000 0.445 65 R N 2.785 123.226 120.500 -0.098 0.000 2.560 65 R HA 0.285 4.625 4.340 0.000 0.000 0.267 65 R C -1.243 175.014 176.300 -0.072 0.000 1.150 65 R CA -0.764 55.290 56.100 -0.077 0.000 0.997 65 R CB 1.444 31.698 30.300 -0.076 0.000 1.250 65 R HN 0.503 nan 8.270 nan 0.000 0.433 66 R N 0.608 121.089 120.500 -0.031 0.000 2.719 66 R HA 0.516 4.857 4.340 0.000 0.000 0.233 66 R C -0.548 175.765 176.300 0.021 0.000 1.257 66 R CA -0.410 55.694 56.100 0.007 0.000 1.109 66 R CB 0.732 31.049 30.300 0.028 0.000 1.447 66 R HN 0.447 nan 8.270 nan 0.000 0.537 67 c N 2.590 121.217 118.600 0.046 0.000 2.388 67 c HA 0.577 5.147 4.570 0.000 0.000 0.362 67 c C -1.902 172.217 174.090 0.048 0.000 1.266 67 c CA -1.779 54.514 56.329 -0.061 0.000 2.028 67 c CB 0.043 42.366 42.510 -0.311 0.000 2.440 67 c HN 0.582 nan 8.230 nan 0.000 0.547 68 P HA 0.186 nan 4.420 nan 0.000 0.277 68 P C -0.511 177.039 177.300 0.417 0.000 1.276 68 P CA -0.053 63.200 63.100 0.255 0.000 0.788 68 P CB 0.240 32.090 31.700 0.251 0.000 1.114 69 S N -0.344 115.518 115.700 0.269 0.000 2.579 69 S HA 0.268 4.738 4.470 0.000 0.000 0.275 69 S C -2.093 172.594 174.600 0.144 0.000 1.345 69 S CA -0.874 57.447 58.200 0.200 0.000 1.031 69 S CB -1.048 62.209 63.200 0.095 0.000 0.892 69 S HN 0.337 nan 8.310 nan 0.000 0.529 70 P HA 0.157 nan 4.420 nan 0.000 0.276 70 P C -0.294 176.857 177.300 -0.247 0.000 1.243 70 P CA -0.480 62.420 63.100 -0.333 0.000 0.768 70 P CB 0.345 31.861 31.700 -0.307 0.000 0.856 71 R N 2.482 122.784 120.500 -0.330 0.000 2.473 71 R HA 0.114 4.454 4.340 0.000 0.000 0.315 71 R C -0.780 175.459 176.300 -0.101 0.000 0.972 71 R CA 0.504 56.499 56.100 -0.175 0.000 1.047 71 R CB -0.379 29.814 30.300 -0.179 0.000 0.932 71 R HN 0.419 nan 8.270 nan 0.000 0.411 72 D N 4.219 124.580 120.400 -0.065 0.000 2.396 72 D HA 0.174 4.814 4.640 0.000 0.000 0.225 72 D C 0.256 176.540 176.300 -0.027 0.000 1.121 72 D CA -0.364 53.611 54.000 -0.042 0.000 0.853 72 D CB 1.119 41.897 40.800 -0.036 0.000 1.043 72 D HN 0.418 nan 8.370 nan 0.000 0.500 73 I N 1.147 121.706 120.570 -0.018 0.000 3.932 73 I HA 0.037 4.207 4.170 0.000 0.000 0.256 73 I C 1.439 177.537 176.117 -0.031 0.000 1.408 73 I CA -0.154 61.128 61.300 -0.029 0.000 0.882 73 I CB 0.896 38.870 38.000 -0.043 0.000 1.657 73 I HN 0.198 nan 8.210 nan 0.000 0.733 74 D N 0.283 120.650 120.400 -0.055 0.000 2.201 74 D HA 0.017 4.657 4.640 0.000 0.000 0.209 74 D C -0.103 176.115 176.300 -0.137 0.000 0.961 74 D CA 1.085 55.049 54.000 -0.059 0.000 0.861 74 D CB 0.142 40.907 40.800 -0.059 0.000 0.997 74 D HN 0.361 nan 8.370 nan 0.000 0.486 75 N N -0.066 118.485 118.700 -0.248 0.000 2.573 75 N HA 0.438 5.178 4.740 0.000 0.000 0.262 75 N C -0.898 174.468 175.510 -0.240 0.000 1.029 75 N CA 0.048 52.861 53.050 -0.396 0.000 0.882 75 N CB 2.129 40.065 38.487 -0.919 0.000 1.204 75 N HN 0.035 nan 8.380 nan 0.000 0.519 76 G N 1.607 110.350 108.800 -0.096 0.000 2.174 76 G HA2 0.143 4.104 3.960 0.000 0.000 0.312 76 G HA3 0.143 4.104 3.960 0.000 0.000 0.312 76 G C -1.612 173.270 174.900 -0.029 0.000 1.663 76 G CA -0.553 44.597 45.100 0.082 0.000 0.920 76 G HN 0.350 nan 8.290 nan 0.000 0.664 77 Q N 0.839 120.563 119.800 -0.127 0.000 2.347 77 Q HA 0.672 5.012 4.340 0.000 0.000 0.271 77 Q C -0.507 175.276 176.000 -0.361 0.000 1.064 77 Q CA -1.120 54.547 55.803 -0.227 0.000 0.800 77 Q CB 2.748 31.418 28.738 -0.112 0.000 1.304 77 Q HN 0.623 nan 8.270 nan 0.000 0.438 78 L N -0.258 120.722 121.223 -0.405 0.000 2.381 78 L HA 0.656 4.996 4.340 0.000 0.000 0.268 78 L C -0.833 175.912 176.870 -0.209 0.000 0.997 78 L CA -0.672 53.946 54.840 -0.372 0.000 0.818 78 L CB 1.712 43.461 42.059 -0.517 0.000 1.310 78 L HN 0.630 nan 8.230 nan 0.000 0.416 79 D N 3.899 124.212 120.400 -0.146 0.000 2.683 79 D HA 0.467 5.107 4.640 0.000 0.000 0.309 79 D C -0.552 175.705 176.300 -0.073 0.000 1.238 79 D CA 0.001 53.945 54.000 -0.094 0.000 0.936 79 D CB 1.241 41.999 40.800 -0.070 0.000 1.001 79 D HN 0.288 nan 8.370 nan 0.000 0.505 80 I N 0.400 120.926 120.570 -0.073 0.000 2.533 80 I HA 0.265 4.435 4.170 0.000 0.000 0.290 80 I C 1.436 177.535 176.117 -0.030 0.000 1.056 80 I CA -0.801 60.472 61.300 -0.044 0.000 1.057 80 I CB 1.360 39.340 38.000 -0.033 0.000 1.240 80 I HN 0.088 nan 8.210 nan 0.000 0.423 81 G N 4.737 113.530 108.800 -0.013 0.000 2.620 81 G HA2 0.278 4.238 3.960 0.000 0.000 0.180 81 G HA3 0.278 4.238 3.960 0.000 0.000 0.180 81 G C 0.375 175.284 174.900 0.015 0.000 1.545 81 G CA 0.582 45.681 45.100 -0.003 0.000 0.866 81 G HN 0.792 nan 8.290 nan 0.000 0.432 82 G N -1.881 106.936 108.800 0.028 0.000 2.482 82 G HA2 0.554 4.514 3.960 0.000 0.000 0.317 82 G HA3 0.554 4.514 3.960 0.000 0.000 0.317 82 G C -1.863 173.072 174.900 0.058 0.000 1.241 82 G CA -0.206 44.924 45.100 0.050 0.000 0.967 82 G HN 0.841 nan 8.290 nan 0.000 0.482 83 V N 0.744 120.708 119.914 0.084 0.000 3.049 83 V HA 0.461 4.581 4.120 0.000 0.000 0.309 83 V C -0.571 175.564 176.094 0.069 0.000 1.148 83 V CA -0.682 61.659 62.300 0.068 0.000 0.990 83 V CB 2.271 34.131 31.823 0.062 0.000 1.039 83 V HN 0.848 nan 8.190 nan 0.000 0.430 84 D N 2.625 123.063 120.400 0.063 0.000 2.373 84 D HA 0.154 4.794 4.640 0.000 0.000 0.265 84 D C -0.741 175.638 176.300 0.132 0.000 1.316 84 D CA 1.064 55.114 54.000 0.084 0.000 1.005 84 D CB 0.495 41.342 40.800 0.078 0.000 0.936 84 D HN 0.355 nan 8.370 nan 0.000 0.299 85 F N -0.165 119.760 119.950 -0.042 0.000 3.090 85 F HA 0.457 4.984 4.527 0.000 0.000 0.381 85 F C -0.702 175.083 175.800 -0.024 0.000 1.231 85 F CA -0.189 57.772 58.000 -0.065 0.000 1.177 85 F CB 1.577 40.528 39.000 -0.081 0.000 1.598 85 F HN 0.206 nan 8.300 nan 0.000 0.589 86 G N 3.155 111.883 108.800 -0.119 0.000 3.411 86 G HA2 0.451 4.411 3.960 0.000 0.000 0.241 86 G HA3 0.451 4.411 3.960 0.000 0.000 0.241 86 G C -1.435 173.434 174.900 -0.052 0.000 3.906 86 G CA -0.124 44.939 45.100 -0.062 0.000 0.435 86 G HN 1.122 nan 8.290 nan 0.000 0.284 87 S N -1.007 114.642 115.700 -0.084 0.000 2.611 87 S HA 0.836 5.307 4.470 0.000 0.000 0.270 87 S C -0.641 173.901 174.600 -0.096 0.000 1.131 87 S CA -0.077 58.092 58.200 -0.052 0.000 0.826 87 S CB 1.510 64.694 63.200 -0.026 0.000 1.095 87 S HN 1.834 nan 8.310 nan 0.000 0.461 88 S N 1.387 117.005 115.700 -0.136 0.000 2.502 88 S HA 0.771 5.242 4.470 0.000 0.000 0.304 88 S C -0.273 174.214 174.600 -0.189 0.000 1.097 88 S CA -0.924 57.079 58.200 -0.329 0.000 1.045 88 S CB 0.803 63.776 63.200 -0.378 0.000 1.019 88 S HN 0.994 nan 8.310 nan 0.000 0.481 89 I N 1.375 121.848 120.570 -0.161 0.000 2.377 89 I HA 0.497 4.667 4.170 0.000 0.000 0.293 89 I C -0.295 175.785 176.117 -0.062 0.000 0.987 89 I CA -0.656 60.597 61.300 -0.079 0.000 1.185 89 I CB 0.452 38.432 38.000 -0.033 0.000 1.341 89 I HN 0.569 nan 8.210 nan 0.000 0.455 90 T N 5.480 119.983 114.554 -0.085 0.000 2.797 90 T HA 0.515 4.865 4.350 0.000 0.000 0.279 90 T C -0.713 173.950 174.700 -0.062 0.000 0.991 90 T CA -0.254 61.829 62.100 -0.028 0.000 0.979 90 T CB 0.939 69.784 68.868 -0.039 0.000 0.943 90 T HN 0.294 nan 8.240 nan 0.000 0.444 91 Y N 2.204 122.462 120.300 -0.070 0.000 2.330 91 Y HA 0.471 5.021 4.550 0.000 0.000 0.336 91 Y C 0.849 176.711 175.900 -0.065 0.000 1.036 91 Y CA -0.516 57.538 58.100 -0.076 0.000 1.125 91 Y CB 1.364 39.773 38.460 -0.085 0.000 1.194 91 Y HN 0.696 nan 8.280 nan 0.000 0.469 92 S N 2.521 118.231 115.700 0.018 0.000 2.502 92 S HA 0.818 5.289 4.470 0.000 0.000 0.304 92 S C -0.910 173.684 174.600 -0.011 0.000 1.097 92 S CA -0.657 57.543 58.200 -0.000 0.000 1.045 92 S CB 1.014 64.197 63.200 -0.028 0.000 1.019 92 S HN 0.618 nan 8.310 nan 0.000 0.481 93 c N 2.307 120.896 118.600 -0.019 0.000 2.971 93 c HA 0.639 5.209 4.570 0.000 0.000 0.310 93 c C -0.103 173.984 174.090 -0.004 0.000 1.285 93 c CA -0.834 55.458 56.329 -0.063 0.000 1.593 93 c CB 1.605 44.046 42.510 -0.115 0.000 2.076 93 c HN 1.032 nan 8.230 nan 0.000 0.472 94 N N 0.584 119.304 118.700 0.034 0.000 2.498 94 N HA 0.334 5.075 4.740 0.000 0.000 0.287 94 N C -0.246 175.339 175.510 0.124 0.000 1.097 94 N CA -0.078 53.036 53.050 0.106 0.000 0.973 94 N CB 0.719 39.318 38.487 0.187 0.000 1.153 94 N HN 0.771 nan 8.380 nan 0.000 0.472 95 S N 0.122 115.871 115.700 0.082 0.000 3.361 95 S HA 0.242 4.712 4.470 0.000 0.000 0.396 95 S C 0.950 175.578 174.600 0.047 0.000 1.165 95 S CA 0.317 58.542 58.200 0.043 0.000 1.192 95 S CB -0.781 62.439 63.200 0.035 0.000 0.843 95 S HN 0.842 nan 8.310 nan 0.000 0.528 96 G N 2.696 111.493 108.800 -0.005 0.000 2.201 96 G HA2 0.113 4.073 3.960 0.000 0.000 0.102 96 G HA3 0.113 4.073 3.960 0.000 0.000 0.102 96 G C -0.708 174.127 174.900 -0.109 0.000 0.833 96 G CA -0.581 44.481 45.100 -0.064 0.000 1.207 96 G HN 0.586 nan 8.290 nan 0.000 0.435 97 Y N 3.198 123.411 120.300 -0.144 0.000 2.788 97 Y HA 0.380 4.930 4.550 0.000 0.000 0.341 97 Y C 1.172 176.957 175.900 -0.192 0.000 1.258 97 Y CA 0.462 58.489 58.100 -0.122 0.000 1.503 97 Y CB 0.145 38.533 38.460 -0.119 0.000 1.325 97 Y HN 0.280 nan 8.280 nan 0.000 0.614 98 H N 2.356 121.495 119.070 0.114 0.000 2.573 98 H HA 0.414 4.971 4.556 0.000 0.000 0.351 98 H C -0.727 174.613 175.328 0.021 0.000 1.163 98 H CA -0.939 55.138 56.048 0.049 0.000 1.205 98 H CB 1.667 31.442 29.762 0.021 0.000 1.605 98 H HN 0.464 nan 8.280 nan 0.000 0.525 99 L N 3.398 124.693 121.223 0.120 0.000 2.305 99 L HA 0.247 4.587 4.340 0.000 0.000 0.281 99 L C 0.220 177.104 176.870 0.023 0.000 1.085 99 L CA -0.311 54.544 54.840 0.025 0.000 0.813 99 L CB 0.490 42.542 42.059 -0.013 0.000 1.157 99 L HN 0.351 nan 8.230 nan 0.000 0.436 100 I N 3.454 124.015 120.570 -0.015 0.000 2.310 100 I HA 0.668 4.838 4.170 0.000 0.000 0.287 100 I C 0.663 176.758 176.117 -0.037 0.000 1.073 100 I CA -0.033 61.257 61.300 -0.017 0.000 1.216 100 I CB 0.561 38.550 38.000 -0.018 0.000 1.415 100 I HN 0.753 nan 8.210 nan 0.000 0.480 101 G N 4.044 112.829 108.800 -0.024 0.000 2.368 101 G HA2 -0.002 3.958 3.960 0.000 0.000 0.302 101 G HA3 -0.002 3.958 3.960 0.000 0.000 0.302 101 G C -1.403 173.493 174.900 -0.006 0.000 1.329 101 G CA -0.883 44.203 45.100 -0.022 0.000 0.935 101 G HN 0.409 nan 8.290 nan 0.000 0.590 102 E N -0.089 120.117 120.200 0.010 0.000 2.418 102 E HA 0.332 4.682 4.350 0.000 0.000 0.261 102 E C -0.079 176.540 176.600 0.032 0.000 1.070 102 E CA 0.248 56.666 56.400 0.031 0.000 0.931 102 E CB 1.182 30.913 29.700 0.051 0.000 0.954 102 E HN 0.476 nan 8.360 nan 0.000 0.439 103 S N 4.065 119.792 115.700 0.044 0.000 2.543 103 S HA 0.331 4.802 4.470 0.000 0.000 0.299 103 S C -0.849 173.788 174.600 0.061 0.000 1.125 103 S CA -0.365 57.861 58.200 0.044 0.000 1.098 103 S CB -0.335 62.891 63.200 0.043 0.000 1.063 103 S HN 0.418 nan 8.310 nan 0.000 0.493 104 K N 1.933 122.372 120.400 0.066 0.000 2.806 104 K HA 0.083 4.403 4.320 0.000 0.000 0.293 104 K C -1.702 174.936 176.600 0.062 0.000 1.135 104 K CA -0.284 56.031 56.287 0.046 0.000 0.960 104 K CB 1.062 33.616 32.500 0.089 0.000 1.374 104 K HN 0.379 nan 8.250 nan 0.000 0.400 105 S N 2.362 118.067 115.700 0.008 0.000 2.498 105 S HA 0.598 5.069 4.470 0.000 0.000 0.317 105 S C -1.459 173.173 174.600 0.054 0.000 1.090 105 S CA -0.473 57.797 58.200 0.117 0.000 1.089 105 S CB 0.403 63.747 63.200 0.240 0.000 0.997 105 S HN 0.359 nan 8.310 nan 0.000 0.470 106 Y N 0.238 120.671 120.300 0.222 0.000 2.602 106 Y HA 0.536 5.087 4.550 0.000 0.000 0.342 106 Y C 0.339 176.311 175.900 0.120 0.000 1.029 106 Y CA -0.859 57.318 58.100 0.127 0.000 1.080 106 Y CB 1.142 39.611 38.460 0.015 0.000 1.284 106 Y HN 0.623 nan 8.280 nan 0.000 0.485 107 c N 2.506 121.085 118.600 -0.036 0.000 2.401 107 c HA 0.376 4.946 4.570 0.000 0.000 0.365 107 c C -0.043 173.988 174.090 -0.098 0.000 1.250 107 c CA -0.502 55.613 56.329 -0.357 0.000 2.131 107 c CB -0.187 41.798 42.510 -0.876 0.000 2.445 107 c HN 0.696 nan 8.230 nan 0.000 0.550 108 E N 2.807 123.026 120.200 0.031 0.000 2.392 108 E HA 0.237 4.587 4.350 0.000 0.000 0.264 108 E C -0.715 176.051 176.600 0.277 0.000 1.024 108 E CA 0.143 56.607 56.400 0.107 0.000 0.903 108 E CB 0.848 30.596 29.700 0.080 0.000 0.963 108 E HN 0.602 nan 8.360 nan 0.000 0.432 109 L N -0.606 120.750 121.223 0.221 0.000 2.305 109 L HA 0.611 4.951 4.340 0.000 0.000 0.284 109 L C 0.839 177.758 176.870 0.081 0.000 1.013 109 L CA -0.401 54.624 54.840 0.308 0.000 0.819 109 L CB 1.774 43.987 42.059 0.258 0.000 1.227 109 L HN 0.452 nan 8.230 nan 0.000 0.417 110 G N 0.475 109.265 108.800 -0.016 0.000 2.727 110 G HA2 0.316 4.276 3.960 0.000 0.000 0.203 110 G HA3 0.316 4.276 3.960 0.000 0.000 0.203 110 G C 0.627 175.476 174.900 -0.086 0.000 1.117 110 G CA 0.958 46.022 45.100 -0.059 0.000 0.817 110 G HN 0.722 nan 8.290 nan 0.000 0.553 111 S N -2.155 113.455 115.700 -0.150 0.000 5.444 111 S HA 0.201 4.671 4.470 0.000 0.000 0.141 111 S C 1.392 175.879 174.600 -0.187 0.000 1.258 111 S CA 1.208 59.311 58.200 -0.162 0.000 1.126 111 S CB -0.113 62.987 63.200 -0.167 0.000 2.053 111 S HN 0.108 nan 8.310 nan 0.000 0.692 112 T N 0.933 115.330 114.554 -0.262 0.000 3.075 112 T HA 0.315 4.666 4.350 0.000 0.000 0.251 112 T C 1.736 176.108 174.700 -0.546 0.000 0.979 112 T CA 0.602 62.563 62.100 -0.231 0.000 1.033 112 T CB -0.880 67.935 68.868 -0.088 0.000 1.104 112 T HN 0.583 nan 8.240 nan 0.000 0.473 113 G N 1.789 110.298 108.800 -0.484 0.000 2.875 113 G HA2 -0.033 3.927 3.960 0.000 0.000 0.220 113 G HA3 -0.033 3.927 3.960 0.000 0.000 0.220 113 G C 0.467 174.921 174.900 -0.743 0.000 1.293 113 G CA 1.374 46.191 45.100 -0.471 0.000 0.789 113 G HN 0.854 nan 8.290 nan 0.000 0.677 114 S N -3.661 111.469 115.700 -0.949 0.000 2.802 114 S HA 0.363 4.833 4.470 0.000 0.000 0.272 114 S C -0.994 173.457 174.600 -0.248 0.000 0.788 114 S CA -0.234 57.554 58.200 -0.686 0.000 1.016 114 S CB 0.058 63.262 63.200 0.006 0.000 1.278 114 S HN 0.571 nan 8.310 nan 0.000 0.494 115 M N 1.984 121.567 119.600 -0.027 0.000 3.262 115 M HA 0.605 5.085 4.480 0.000 0.000 0.297 115 M C -0.736 175.549 176.300 -0.025 0.000 1.356 115 M CA -0.564 54.724 55.300 -0.021 0.000 0.757 115 M CB 1.406 34.005 32.600 -0.001 0.000 1.851 115 M HN 0.628 nan 8.290 nan 0.000 0.428 116 V N -0.063 119.855 119.914 0.007 0.000 3.133 116 V HA 0.120 4.241 4.120 0.000 0.000 0.305 116 V C -0.441 175.680 176.094 0.045 0.000 1.084 116 V CA -0.542 61.785 62.300 0.045 0.000 1.089 116 V CB 0.210 32.094 31.823 0.103 0.000 1.073 116 V HN 0.785 nan 8.190 nan 0.000 0.477 117 W N 1.284 122.629 121.300 0.075 0.000 2.079 117 W HA 0.213 4.874 4.660 0.000 0.000 0.354 117 W C 1.481 178.037 176.519 0.062 0.000 1.302 117 W CA 0.269 57.657 57.345 0.072 0.000 1.281 117 W CB 0.091 29.586 29.460 0.059 0.000 1.165 117 W HN 0.646 nan 8.180 nan 0.000 0.603 118 N N 1.355 120.270 118.700 0.358 0.000 2.234 118 N HA 0.087 4.827 4.740 0.000 0.000 0.217 118 N C -2.014 173.602 175.510 0.176 0.000 1.028 118 N CA 0.096 53.276 53.050 0.217 0.000 1.080 118 N CB -1.415 37.183 38.487 0.184 0.000 1.341 118 N HN 0.015 nan 8.380 nan 0.000 0.574 119 P HA 0.150 nan 4.420 nan 0.000 0.270 119 P C -0.087 177.199 177.300 -0.023 0.000 1.242 119 P CA 0.653 63.773 63.100 0.032 0.000 0.768 119 P CB 1.274 32.965 31.700 -0.015 0.000 0.820 120 E N 2.506 122.688 120.200 -0.029 0.000 2.783 120 E HA 0.048 4.399 4.350 0.000 0.000 0.205 120 E C 1.563 178.124 176.600 -0.065 0.000 0.955 120 E CA 0.331 56.695 56.400 -0.061 0.000 1.594 120 E CB 0.047 29.751 29.700 0.008 0.000 1.686 120 E HN 0.269 nan 8.360 nan 0.000 0.902 121 A N 2.322 125.122 122.820 -0.033 0.000 1.978 121 A HA 0.009 4.330 4.320 0.000 0.000 0.220 121 A C -1.304 176.249 177.584 -0.052 0.000 1.170 121 A CA 0.795 52.813 52.037 -0.031 0.000 0.636 121 A CB -1.418 17.574 19.000 -0.013 0.000 0.810 121 A HN 0.200 nan 8.150 nan 0.000 0.448 122 P HA 0.491 nan 4.420 nan 0.000 0.287 122 P C -0.863 176.358 177.300 -0.133 0.000 1.281 122 P CA -0.145 62.902 63.100 -0.089 0.000 0.781 122 P CB 1.023 32.669 31.700 -0.091 0.000 0.903 123 I N 2.007 122.517 120.570 -0.101 0.000 3.023 123 I HA 0.408 4.578 4.170 0.000 0.000 0.312 123 I C 0.054 176.118 176.117 -0.088 0.000 1.056 123 I CA -1.086 60.147 61.300 -0.111 0.000 1.033 123 I CB 1.040 38.994 38.000 -0.076 0.000 1.233 123 I HN 0.292 nan 8.210 nan 0.000 0.462 124 c N 2.628 121.165 118.600 -0.105 0.000 2.246 124 c HA 0.751 5.321 4.570 0.000 0.000 0.329 124 c C -0.152 173.958 174.090 0.034 0.000 1.221 124 c CA 0.367 56.653 56.329 -0.073 0.000 1.697 124 c CB -1.519 40.889 42.510 -0.171 0.000 2.312 124 c HN 0.912 nan 8.230 nan 0.000 0.509 125 E N 2.522 122.817 120.200 0.159 0.000 2.421 125 E HA 0.402 4.753 4.350 0.000 0.000 0.278 125 E C -1.158 175.525 176.600 0.139 0.000 1.141 125 E CA -0.383 56.163 56.400 0.243 0.000 0.880 125 E CB 1.653 31.432 29.700 0.132 0.000 1.381 125 E HN 0.677 nan 8.360 nan 0.000 0.436 126 S N 0.535 116.263 115.700 0.046 0.000 3.685 126 S HA -0.037 4.433 4.470 0.000 0.000 0.804 126 S C -1.440 173.169 174.600 0.015 0.000 0.437 126 S CA 0.297 58.505 58.200 0.013 0.000 1.438 126 S CB -0.738 62.484 63.200 0.037 0.000 0.847 126 S HN 1.105 nan 8.310 nan 0.000 1.106 127 V N 2.073 121.932 119.914 -0.092 0.000 3.205 127 V HA -0.044 4.077 4.120 0.000 0.000 0.437 127 V C -0.439 175.490 176.094 -0.276 0.000 0.680 127 V CA 1.373 63.599 62.300 -0.123 0.000 1.948 127 V CB -0.975 30.829 31.823 -0.031 0.000 2.424 127 V HN 1.347 nan 8.190 nan 0.000 0.489 128 K N 3.431 123.604 120.400 -0.378 0.000 2.597 128 K HA 0.911 5.231 4.320 0.000 0.000 0.282 128 K C -1.266 175.042 176.600 -0.487 0.000 0.975 128 K CA -0.666 55.248 56.287 -0.623 0.000 0.867 128 K CB 1.909 33.643 32.500 -1.276 0.000 1.465 128 K HN 0.288 nan 8.250 nan 0.000 0.417 129 c N 1.363 119.708 118.600 -0.425 0.000 2.563 129 c HA 0.553 5.123 4.570 0.000 0.000 0.314 129 c C -0.603 173.395 174.090 -0.154 0.000 1.199 129 c CA -0.452 55.670 56.329 -0.345 0.000 1.564 129 c CB 1.510 43.875 42.510 -0.242 0.000 2.173 129 c HN 0.827 nan 8.230 nan 0.000 0.485 130 Q N 0.304 120.051 119.800 -0.089 0.000 2.427 130 Q HA 0.444 4.785 4.340 0.000 0.000 0.232 130 Q C -0.135 176.107 176.000 0.404 0.000 1.018 130 Q CA -0.388 55.578 55.803 0.272 0.000 0.965 130 Q CB 1.471 30.330 28.738 0.202 0.000 1.232 130 Q HN 0.736 nan 8.270 nan 0.000 0.510 131 S N 1.326 117.277 115.700 0.418 0.000 2.505 131 S HA 0.236 4.707 4.470 0.000 0.000 0.276 131 S C -2.312 172.295 174.600 0.011 0.000 1.274 131 S CA -1.303 56.907 58.200 0.016 0.000 1.053 131 S CB 0.172 63.240 63.200 -0.220 0.000 0.919 131 S HN 0.178 nan 8.310 nan 0.000 0.490 132 P HA 0.050 nan 4.420 nan 0.000 0.259 132 P C -2.412 174.644 177.300 -0.407 0.000 1.155 132 P CA -0.591 62.220 63.100 -0.482 0.000 0.759 132 P CB -0.355 30.922 31.700 -0.704 0.000 0.753 133 P HA 0.014 nan 4.420 nan 0.000 0.271 133 P C -0.333 176.934 177.300 -0.054 0.000 1.216 133 P CA -0.062 62.957 63.100 -0.135 0.000 0.771 133 P CB 0.363 31.985 31.700 -0.129 0.000 0.864 134 S N 3.486 119.188 115.700 0.004 0.000 2.498 134 S HA 0.255 4.725 4.470 0.000 0.000 0.281 134 S C 0.716 175.318 174.600 0.003 0.000 1.265 134 S CA -0.712 57.527 58.200 0.066 0.000 1.071 134 S CB -0.489 62.752 63.200 0.067 0.000 0.894 134 S HN 0.509 nan 8.310 nan 0.000 0.491 135 I N 1.046 121.609 120.570 -0.011 0.000 3.432 135 I HA 0.338 4.508 4.170 0.000 0.000 0.291 135 I C 1.359 177.416 176.117 -0.100 0.000 1.127 135 I CA -0.638 60.590 61.300 -0.121 0.000 0.962 135 I CB 0.177 38.019 38.000 -0.264 0.000 1.550 135 I HN 0.578 nan 8.210 nan 0.000 0.736 136 S N 1.022 116.644 115.700 -0.130 0.000 2.398 136 S HA -0.171 4.299 4.470 0.000 0.000 0.220 136 S C 0.504 175.032 174.600 -0.120 0.000 1.038 136 S CA 1.786 59.921 58.200 -0.110 0.000 1.080 136 S CB -0.669 62.462 63.200 -0.115 0.000 1.039 136 S HN 0.760 nan 8.310 nan 0.000 0.419 137 N N 0.605 119.183 118.700 -0.203 0.000 2.682 137 N HA 0.587 5.327 4.740 0.000 0.000 0.252 137 N C -0.606 174.738 175.510 -0.277 0.000 1.081 137 N CA -0.034 52.877 53.050 -0.230 0.000 0.844 137 N CB 1.637 39.947 38.487 -0.295 0.000 1.167 137 N HN 0.432 nan 8.380 nan 0.000 0.523 138 G N 0.879 109.601 108.800 -0.130 0.000 2.616 138 G HA2 0.517 4.477 3.960 0.000 0.000 0.294 138 G HA3 0.517 4.477 3.960 0.000 0.000 0.294 138 G C -1.403 173.520 174.900 0.037 0.000 1.489 138 G CA -0.744 44.322 45.100 -0.056 0.000 0.836 138 G HN 0.248 nan 8.290 nan 0.000 0.527 139 R N -0.639 119.894 120.500 0.056 0.000 2.832 139 R HA 0.691 5.031 4.340 0.000 0.000 0.271 139 R C -0.539 175.778 176.300 0.027 0.000 0.996 139 R CA -0.988 55.112 56.100 -0.000 0.000 0.977 139 R CB 1.421 31.675 30.300 -0.077 0.000 1.168 139 R HN 0.870 nan 8.270 nan 0.000 0.482 140 H N -1.166 117.845 119.070 -0.098 0.000 2.481 140 H HA 0.528 5.085 4.556 0.000 0.000 0.333 140 H C -0.889 174.331 175.328 -0.180 0.000 1.066 140 H CA -0.779 55.112 56.048 -0.263 0.000 1.209 140 H CB 0.998 30.521 29.762 -0.398 0.000 1.445 140 H HN 0.225 nan 8.280 nan 0.000 0.488 141 N N 2.558 121.196 118.700 -0.104 0.000 2.399 141 N HA 0.469 5.209 4.740 0.000 0.000 0.280 141 N C -0.890 174.579 175.510 -0.067 0.000 1.008 141 N CA -0.507 52.482 53.050 -0.101 0.000 0.894 141 N CB 2.214 40.632 38.487 -0.115 0.000 1.273 141 N HN 0.941 nan 8.380 nan 0.000 0.486 142 G N 0.847 109.631 108.800 -0.026 0.000 2.690 142 G HA2 0.344 4.304 3.960 0.000 0.000 0.293 142 G HA3 0.344 4.304 3.960 0.000 0.000 0.293 142 G C -0.256 174.642 174.900 -0.002 0.000 1.399 142 G CA -0.344 44.794 45.100 0.064 0.000 0.890 142 G HN 0.407 nan 8.290 nan 0.000 0.485 143 Y N 0.203 120.543 120.300 0.068 0.000 2.089 143 Y HA -0.018 4.532 4.550 0.000 0.000 0.282 143 Y C 2.290 178.243 175.900 0.087 0.000 1.139 143 Y CA 1.855 59.977 58.100 0.036 0.000 1.123 143 Y CB 0.154 38.599 38.460 -0.026 0.000 0.980 143 Y HN 0.644 nan 8.280 nan 0.000 0.493 144 E N -0.036 120.373 120.200 0.348 0.000 3.341 144 E HA 0.163 4.513 4.350 0.000 0.000 0.310 144 E C -0.323 176.402 176.600 0.208 0.000 0.616 144 E CA -0.299 56.254 56.400 0.256 0.000 2.067 144 E CB 0.128 29.974 29.700 0.245 0.000 2.001 144 E HN 0.114 nan 8.360 nan 0.000 0.503 145 D N -0.376 120.078 120.400 0.089 0.000 2.995 145 D HA 0.250 4.890 4.640 0.000 0.000 0.208 145 D C 0.043 176.171 176.300 -0.287 0.000 1.222 145 D CA -0.416 53.475 54.000 -0.183 0.000 1.201 145 D CB -0.303 40.313 40.800 -0.306 0.000 1.099 145 D HN 0.205 nan 8.370 nan 0.000 0.449 146 F N 1.361 121.256 119.950 -0.091 0.000 2.571 146 F HA 0.108 4.635 4.527 0.000 0.000 0.384 146 F C -0.123 175.663 175.800 -0.023 0.000 1.058 146 F CA -0.422 57.498 58.000 -0.133 0.000 1.200 146 F CB -0.425 38.606 39.000 0.052 0.000 1.077 146 F HN 0.077 nan 8.300 nan 0.000 0.558 147 Y N 1.887 122.340 120.300 0.255 0.000 2.526 147 Y HA 0.573 5.124 4.550 0.001 0.000 0.328 147 Y C 0.258 176.216 175.900 0.098 0.000 0.995 147 Y CA -1.455 56.743 58.100 0.163 0.000 1.304 147 Y CB -0.076 38.464 38.460 0.133 0.000 1.096 147 Y HN 0.975 nan 8.280 nan 0.000 0.499 148 T N -0.221 114.462 114.554 0.215 0.000 0.586 148 T HA -0.304 4.046 4.350 0.000 0.000 0.774 148 T C -0.065 174.636 174.700 0.001 0.000 0.992 148 T CA 1.294 63.449 62.100 0.091 0.000 4.077 148 T CB -1.176 67.740 68.868 0.080 0.000 2.303 148 T HN 0.750 nan 8.240 nan 0.000 0.398 149 D N 0.312 120.698 120.400 -0.024 0.000 2.733 149 D HA 0.533 5.173 4.640 0.000 0.000 0.239 149 D C 1.191 177.484 176.300 -0.012 0.000 1.225 149 D CA 0.617 54.578 54.000 -0.064 0.000 1.168 149 D CB -0.140 40.618 40.800 -0.071 0.000 1.110 149 D HN 1.109 nan 8.370 nan 0.000 0.440 150 G N -0.351 108.445 108.800 -0.006 0.000 2.298 150 G HA2 0.439 4.399 3.960 0.000 0.000 0.263 150 G HA3 0.439 4.399 3.960 0.000 0.000 0.263 150 G C -0.369 174.557 174.900 0.044 0.000 1.229 150 G CA 0.488 45.601 45.100 0.022 0.000 0.976 150 G HN 0.425 nan 8.290 nan 0.000 0.459 151 S N 0.351 116.098 115.700 0.079 0.000 2.705 151 S HA 0.660 5.130 4.470 0.000 0.000 0.280 151 S C -0.847 173.813 174.600 0.099 0.000 1.174 151 S CA -0.876 57.370 58.200 0.076 0.000 0.823 151 S CB 1.704 64.960 63.200 0.095 0.000 1.162 151 S HN 0.617 nan 8.310 nan 0.000 0.487 152 V N 1.610 121.556 119.914 0.054 0.000 2.407 152 V HA 0.575 4.695 4.120 0.000 0.000 0.278 152 V C -0.378 175.778 176.094 0.104 0.000 1.037 152 V CA -0.589 61.758 62.300 0.077 0.000 0.900 152 V CB 0.994 32.841 31.823 0.041 0.000 0.983 152 V HN 0.745 nan 8.190 nan 0.000 0.459 153 V N 3.629 123.662 119.914 0.198 0.000 2.483 153 V HA 0.614 4.735 4.120 0.000 0.000 0.295 153 V C 0.212 176.415 176.094 0.180 0.000 1.035 153 V CA -0.363 62.093 62.300 0.259 0.000 0.896 153 V CB 1.823 33.858 31.823 0.354 0.000 0.986 153 V HN 0.956 nan 8.190 nan 0.000 0.447 154 T N 3.275 117.897 114.554 0.114 0.000 2.885 154 T HA 0.712 5.063 4.350 0.000 0.000 0.285 154 T C -1.177 173.542 174.700 0.032 0.000 1.019 154 T CA -0.417 61.738 62.100 0.093 0.000 1.010 154 T CB 1.458 70.335 68.868 0.015 0.000 1.022 154 T HN 0.482 nan 8.240 nan 0.000 0.466 155 Y N 0.161 120.528 120.300 0.110 0.000 2.536 155 Y HA 0.610 5.160 4.550 0.000 0.000 0.347 155 Y C 0.336 176.293 175.900 0.096 0.000 1.000 155 Y CA -0.608 57.546 58.100 0.090 0.000 1.051 155 Y CB 2.448 40.945 38.460 0.061 0.000 1.259 155 Y HN 0.625 nan 8.280 nan 0.000 0.468 156 S N 0.733 116.569 115.700 0.227 0.000 2.600 156 S HA 0.690 5.160 4.470 0.000 0.000 0.300 156 S C -1.343 173.319 174.600 0.104 0.000 1.087 156 S CA -0.591 57.688 58.200 0.132 0.000 0.965 156 S CB 1.831 65.055 63.200 0.041 0.000 1.089 156 S HN 0.721 nan 8.310 nan 0.000 0.496 157 c N 1.664 120.309 118.600 0.075 0.000 3.044 157 c HA 0.530 5.100 4.570 0.000 0.000 0.315 157 c C -1.023 173.105 174.090 0.064 0.000 1.320 157 c CA -0.924 55.423 56.329 0.030 0.000 1.582 157 c CB 1.330 43.855 42.510 0.025 0.000 2.039 157 c HN 0.895 nan 8.230 nan 0.000 0.466 158 N N 2.298 121.053 118.700 0.092 0.000 2.414 158 N HA 0.116 4.856 4.740 0.000 0.000 0.256 158 N C -0.341 175.267 175.510 0.163 0.000 1.029 158 N CA 0.046 53.165 53.050 0.116 0.000 0.948 158 N CB 1.205 39.760 38.487 0.113 0.000 1.102 158 N HN 0.696 nan 8.380 nan 0.000 0.496 159 S N 1.650 117.406 115.700 0.095 0.000 3.731 159 S HA -0.052 4.418 4.470 0.000 0.000 0.394 159 S C 1.114 175.739 174.600 0.042 0.000 0.700 159 S CA 0.676 58.915 58.200 0.065 0.000 1.881 159 S CB -0.851 62.370 63.200 0.034 0.000 1.196 159 S HN 0.903 nan 8.310 nan 0.000 0.566 160 G N 1.701 110.528 108.800 0.044 0.000 2.587 160 G HA2 0.016 3.976 3.960 0.000 0.000 0.216 160 G HA3 0.016 3.976 3.960 0.000 0.000 0.216 160 G C -0.785 174.052 174.900 -0.105 0.000 1.124 160 G CA -0.908 44.168 45.100 -0.041 0.000 0.858 160 G HN 0.581 nan 8.290 nan 0.000 0.523 161 Y N -0.565 119.728 120.300 -0.011 0.000 2.624 161 Y HA 0.629 5.179 4.550 0.000 0.000 0.334 161 Y C -0.002 175.882 175.900 -0.027 0.000 1.155 161 Y CA -0.788 57.297 58.100 -0.025 0.000 1.046 161 Y CB 2.257 40.699 38.460 -0.030 0.000 1.316 161 Y HN 0.277 nan 8.280 nan 0.000 0.457 162 S N 2.514 118.320 115.700 0.176 0.000 2.500 162 S HA 0.731 5.201 4.470 0.000 0.000 0.301 162 S C -1.346 173.183 174.600 -0.117 0.000 1.092 162 S CA -0.664 57.552 58.200 0.026 0.000 1.030 162 S CB 1.203 64.404 63.200 0.002 0.000 1.031 162 S HN 0.372 nan 8.310 nan 0.000 0.483 163 L N 3.613 124.609 121.223 -0.378 0.000 2.334 163 L HA 0.672 5.012 4.340 0.000 0.000 0.272 163 L C -0.215 176.201 176.870 -0.757 0.000 1.020 163 L CA -0.706 53.777 54.840 -0.594 0.000 0.812 163 L CB 1.176 42.841 42.059 -0.656 0.000 1.264 163 L HN 0.572 nan 8.230 nan 0.000 0.439 164 I N -1.007 119.281 120.570 -0.469 0.000 2.569 164 I HA 0.997 5.167 4.170 0.000 0.000 0.296 164 I C -0.263 175.732 176.117 -0.203 0.000 1.028 164 I CA -0.262 60.854 61.300 -0.307 0.000 1.082 164 I CB 1.618 39.510 38.000 -0.180 0.000 1.264 164 I HN 0.623 nan 8.210 nan 0.000 0.429 165 G N 4.220 112.976 108.800 -0.073 0.000 2.600 165 G HA2 0.250 4.211 3.960 0.000 0.000 0.293 165 G HA3 0.250 4.211 3.960 0.000 0.000 0.293 165 G C -0.448 174.488 174.900 0.059 0.000 1.408 165 G CA -0.662 44.447 45.100 0.016 0.000 0.782 165 G HN 0.682 nan 8.290 nan 0.000 0.482 166 N N -0.138 118.606 118.700 0.073 0.000 2.054 166 N HA -0.058 4.682 4.740 0.000 0.000 0.193 166 N C 1.026 176.577 175.510 0.069 0.000 1.066 166 N CA 1.958 55.048 53.050 0.067 0.000 0.853 166 N CB -0.106 38.421 38.487 0.067 0.000 1.048 166 N HN 0.805 nan 8.380 nan 0.000 0.431 167 S N -1.091 114.655 115.700 0.077 0.000 2.530 167 S HA 0.490 4.960 4.470 0.000 0.000 0.203 167 S C -0.276 174.367 174.600 0.071 0.000 0.787 167 S CA -0.258 57.979 58.200 0.063 0.000 1.015 167 S CB 0.393 63.601 63.200 0.014 0.000 1.687 167 S HN 0.713 nan 8.310 nan 0.000 0.484 168 G N 0.376 109.243 108.800 0.112 0.000 2.316 168 G HA2 0.301 4.262 3.960 0.000 0.000 0.468 168 G HA3 0.301 4.262 3.960 0.000 0.000 0.468 168 G C -1.279 173.723 174.900 0.169 0.000 1.523 168 G CA -0.448 44.727 45.100 0.125 0.000 0.972 168 G HN 0.961 nan 8.290 nan 0.000 0.667 169 V N 1.359 121.403 119.914 0.216 0.000 2.432 169 V HA 0.643 4.763 4.120 0.000 0.000 0.271 169 V C 0.364 176.639 176.094 0.301 0.000 1.046 169 V CA -0.330 62.139 62.300 0.281 0.000 0.945 169 V CB 1.070 33.094 31.823 0.334 0.000 0.992 169 V HN 0.851 nan 8.190 nan 0.000 0.471 170 L N 6.126 127.521 121.223 0.287 0.000 2.381 170 L HA 0.882 5.223 4.340 0.000 0.000 0.268 170 L C -0.656 176.340 176.870 0.209 0.000 0.997 170 L CA -0.007 54.964 54.840 0.219 0.000 0.818 170 L CB 1.888 44.028 42.059 0.134 0.000 1.310 170 L HN 0.907 nan 8.230 nan 0.000 0.416 171 c N 2.000 120.653 118.600 0.087 0.000 2.782 171 c HA 0.803 5.373 4.570 0.000 0.000 0.328 171 c C -0.581 173.454 174.090 -0.092 0.000 1.145 171 c CA -0.308 55.976 56.329 -0.076 0.000 1.358 171 c CB 1.297 43.590 42.510 -0.362 0.000 1.841 171 c HN 0.887 nan 8.230 nan 0.000 0.477 172 S N 2.646 118.285 115.700 -0.101 0.000 2.359 172 S HA 0.602 5.072 4.470 0.000 0.000 0.148 172 S C 0.394 174.934 174.600 -0.100 0.000 1.610 172 S CA 0.698 58.847 58.200 -0.085 0.000 1.274 172 S CB -0.437 62.739 63.200 -0.039 0.000 1.380 172 S HN 2.620 nan 8.310 nan 0.000 0.380 173 G N 0.584 109.294 108.800 -0.150 0.000 2.174 173 G HA2 0.284 4.245 3.960 0.000 0.000 0.140 173 G HA3 0.284 4.245 3.960 0.000 0.000 0.140 173 G C 0.612 175.405 174.900 -0.178 0.000 1.031 173 G CA -0.007 45.005 45.100 -0.148 0.000 0.728 173 G HN 1.729 nan 8.290 nan 0.000 0.496 174 G N -0.808 107.845 108.800 -0.245 0.000 2.953 174 G HA2 0.323 4.283 3.960 0.000 0.000 0.203 174 G HA3 0.323 4.283 3.960 0.000 0.000 0.203 174 G C -0.588 174.166 174.900 -0.245 0.000 1.094 174 G CA 0.492 45.435 45.100 -0.261 0.000 1.016 174 G HN 1.038 nan 8.290 nan 0.000 0.535 175 E N -1.518 118.476 120.200 -0.344 0.000 2.392 175 E HA 0.434 4.784 4.350 0.000 0.000 0.281 175 E C -1.374 175.037 176.600 -0.315 0.000 1.088 175 E CA -0.925 55.330 56.400 -0.242 0.000 0.850 175 E CB 1.596 31.238 29.700 -0.097 0.000 1.267 175 E HN 0.245 nan 8.360 nan 0.000 0.438 176 W N 1.467 122.777 121.300 0.018 0.000 2.532 176 W HA 0.369 5.029 4.660 0.000 0.000 0.321 176 W C -0.137 176.399 176.519 0.029 0.000 1.037 176 W CA -0.606 56.759 57.345 0.033 0.000 1.220 176 W CB 1.917 31.402 29.460 0.042 0.000 1.361 176 W HN 0.393 nan 8.180 nan 0.000 0.468 177 S N 2.286 118.167 115.700 0.301 0.000 2.060 177 S HA 0.326 4.797 4.470 0.000 0.000 0.156 177 S C -1.114 173.585 174.600 0.164 0.000 1.690 177 S CA -0.588 57.718 58.200 0.178 0.000 1.238 177 S CB 0.433 63.701 63.200 0.112 0.000 1.150 177 S HN 0.457 nan 8.310 nan 0.000 0.437 178 D N 2.221 122.712 120.400 0.151 0.000 2.127 178 D HA 0.148 4.788 4.640 0.000 0.000 0.167 178 D C -3.258 173.045 176.300 0.006 0.000 1.210 178 D CA -0.437 53.615 54.000 0.088 0.000 0.976 178 D CB 1.815 42.689 40.800 0.122 0.000 1.975 178 D HN 0.267 nan 8.370 nan 0.000 0.527 179 P HA 0.311 nan 4.420 nan 0.000 0.276 179 P C -2.590 174.588 177.300 -0.203 0.000 1.264 179 P CA -1.173 61.867 63.100 -0.100 0.000 0.769 179 P CB 0.296 31.958 31.700 -0.063 0.000 0.840 180 P HA 0.187 nan 4.420 nan 0.000 0.286 180 P C -0.888 176.187 177.300 -0.375 0.000 1.321 180 P CA 0.085 62.871 63.100 -0.523 0.000 0.790 180 P CB 0.550 31.724 31.700 -0.877 0.000 0.897 181 T N 1.368 115.721 114.554 -0.334 0.000 2.993 181 T HA 0.337 4.687 4.350 0.000 0.000 0.312 181 T C -0.935 173.603 174.700 -0.271 0.000 1.115 181 T CA -0.476 61.469 62.100 -0.259 0.000 1.027 181 T CB 0.553 69.313 68.868 -0.180 0.000 1.116 181 T HN 0.306 nan 8.240 nan 0.000 0.464 182 c N 2.529 120.958 118.600 -0.285 0.000 2.319 182 c HA 0.871 5.442 4.570 0.000 0.000 0.323 182 c C -0.035 173.995 174.090 -0.100 0.000 1.277 182 c CA -0.031 56.109 56.329 -0.315 0.000 1.517 182 c CB 0.786 42.887 42.510 -0.682 0.000 2.206 182 c HN 1.026 nan 8.230 nan 0.000 0.486 183 Q N 1.892 121.775 119.800 0.140 0.000 2.590 183 Q HA 0.637 4.977 4.340 0.000 0.000 0.295 183 Q C -1.501 174.596 176.000 0.161 0.000 0.973 183 Q CA -0.539 55.396 55.803 0.221 0.000 0.768 183 Q CB 1.134 29.901 28.738 0.048 0.000 1.479 183 Q HN 0.602 nan 8.270 nan 0.000 0.419 184 I N 1.478 122.073 120.570 0.042 0.000 2.241 184 I HA 0.492 4.663 4.170 0.000 0.000 0.294 184 I C -0.813 175.288 176.117 -0.027 0.000 1.145 184 I CA -0.179 61.103 61.300 -0.030 0.000 1.261 184 I CB 0.815 38.759 38.000 -0.093 0.000 1.475 184 I HN 0.237 nan 8.210 nan 0.000 0.533 185 V N 5.718 125.618 119.914 -0.023 0.000 2.969 185 V HA 0.574 4.694 4.120 0.000 0.000 0.304 185 V C -1.137 174.932 176.094 -0.043 0.000 1.192 185 V CA -0.632 61.642 62.300 -0.043 0.000 0.962 185 V CB 2.515 34.306 31.823 -0.054 0.000 1.045 185 V HN 0.527 nan 8.190 nan 0.000 0.428 186 K N 3.673 124.044 120.400 -0.049 0.000 2.259 186 K HA 0.686 5.007 4.320 0.000 0.000 0.252 186 K C -1.143 175.422 176.600 -0.059 0.000 0.936 186 K CA -0.152 56.114 56.287 -0.034 0.000 0.810 186 K CB 1.867 34.351 32.500 -0.027 0.000 1.143 186 K HN 0.758 nan 8.250 nan 0.000 0.427 187 c N 4.848 123.431 118.600 -0.030 0.000 2.330 187 c HA 0.619 5.189 4.570 0.000 0.000 0.344 187 c C -2.304 171.759 174.090 -0.045 0.000 1.273 187 c CA -1.888 54.396 56.329 -0.075 0.000 1.879 187 c CB 0.075 42.554 42.510 -0.052 0.000 2.376 187 c HN 0.629 nan 8.230 nan 0.000 0.534 188 P HA 0.239 nan 4.420 nan 0.000 0.282 188 P C -0.848 176.550 177.300 0.163 0.000 1.259 188 P CA -0.181 62.888 63.100 -0.052 0.000 0.826 188 P CB 0.418 32.019 31.700 -0.166 0.000 1.064 189 H N 1.292 120.527 119.070 0.274 0.000 3.152 189 H HA -0.006 4.550 4.556 0.000 0.000 0.319 189 H C -1.435 174.181 175.328 0.480 0.000 0.994 189 H CA -0.179 56.074 56.048 0.342 0.000 1.370 189 H CB -0.559 29.368 29.762 0.274 0.000 1.322 189 H HN 0.306 nan 8.280 nan 0.000 0.590 190 P HA -0.013 nan 4.420 nan 0.000 0.270 190 P C -0.558 176.834 177.300 0.154 0.000 1.242 190 P CA -0.336 62.968 63.100 0.340 0.000 0.768 190 P CB 0.401 32.376 31.700 0.459 0.000 0.820 191 T N 2.552 117.026 114.554 -0.133 0.000 2.729 191 T HA 0.637 4.988 4.350 0.000 0.000 0.296 191 T C -0.006 174.536 174.700 -0.263 0.000 0.928 191 T CA -0.621 61.396 62.100 -0.138 0.000 1.045 191 T CB 0.225 69.016 68.868 -0.129 0.000 0.902 191 T HN 0.388 nan 8.240 nan 0.000 0.500 192 I N 1.848 122.294 120.570 -0.207 0.000 2.752 192 I HA 0.373 4.544 4.170 0.000 0.000 0.295 192 I C 0.701 176.703 176.117 -0.191 0.000 1.219 192 I CA -0.452 60.666 61.300 -0.304 0.000 1.030 192 I CB 2.215 39.894 38.000 -0.535 0.000 1.259 192 I HN 0.658 nan 8.210 nan 0.000 0.423 193 S N 4.217 119.803 115.700 -0.191 0.000 2.325 193 S HA 0.163 4.633 4.470 0.000 0.000 0.214 193 S C 0.396 174.908 174.600 -0.147 0.000 1.031 193 S CA 0.685 58.803 58.200 -0.136 0.000 0.972 193 S CB -0.073 63.056 63.200 -0.118 0.000 0.908 193 S HN 0.651 nan 8.310 nan 0.000 0.453 194 N N 1.073 119.644 118.700 -0.216 0.000 2.617 194 N HA 0.519 5.259 4.740 0.000 0.000 0.263 194 N C -0.726 174.607 175.510 -0.294 0.000 1.074 194 N CA -0.011 52.882 53.050 -0.261 0.000 0.841 194 N CB 1.719 39.956 38.487 -0.415 0.000 1.221 194 N HN 0.409 nan 8.380 nan 0.000 0.529 195 G N 1.418 110.111 108.800 -0.178 0.000 2.473 195 G HA2 0.397 4.357 3.960 0.000 0.000 0.298 195 G HA3 0.397 4.357 3.960 0.000 0.000 0.298 195 G C -2.061 172.858 174.900 0.032 0.000 1.575 195 G CA -0.748 44.247 45.100 -0.175 0.000 0.846 195 G HN 0.332 nan 8.290 nan 0.000 0.585 196 Y N 0.595 120.931 120.300 0.060 0.000 2.477 196 Y HA 0.833 5.383 4.550 0.000 0.000 0.347 196 Y C -0.569 175.447 175.900 0.193 0.000 0.981 196 Y CA -1.963 56.197 58.100 0.099 0.000 1.033 196 Y CB 1.994 40.449 38.460 -0.008 0.000 1.245 196 Y HN 0.633 nan 8.280 nan 0.000 0.455 197 L N 1.302 122.732 121.223 0.346 0.000 2.341 197 L HA 0.773 5.114 4.340 0.000 0.000 0.278 197 L C -0.768 176.202 176.870 0.166 0.000 1.005 197 L CA -0.882 54.075 54.840 0.196 0.000 0.818 197 L CB 1.278 43.398 42.059 0.101 0.000 1.259 197 L HN 0.831 nan 8.230 nan 0.000 0.418 198 S N 2.524 118.290 115.700 0.110 0.000 2.524 198 S HA 0.627 5.097 4.470 0.000 0.000 0.227 198 S C -0.694 173.956 174.600 0.084 0.000 1.304 198 S CA -0.091 58.168 58.200 0.098 0.000 1.185 198 S CB -0.009 63.241 63.200 0.083 0.000 1.104 198 S HN 0.978 nan 8.310 nan 0.000 0.475 199 S N 3.286 119.059 115.700 0.122 0.000 2.333 199 S HA 0.492 4.962 4.470 0.000 0.000 0.250 199 S C 0.038 174.721 174.600 0.139 0.000 0.959 199 S CA 0.268 58.522 58.200 0.089 0.000 1.037 199 S CB -0.019 63.198 63.200 0.029 0.000 1.215 199 S HN 2.010 nan 8.310 nan 0.000 0.410 200 G N 3.911 112.801 108.800 0.149 0.000 2.374 200 G HA2 -0.245 3.716 3.960 0.000 0.000 0.289 200 G HA3 -0.245 3.716 3.960 0.000 0.000 0.289 200 G C -0.458 174.615 174.900 0.289 0.000 1.004 200 G CA 0.157 45.359 45.100 0.169 0.000 1.292 200 G HN 0.995 nan 8.290 nan 0.000 0.502 201 F N 2.053 122.089 119.950 0.143 0.000 2.375 201 F HA 0.560 5.088 4.527 0.001 0.000 0.362 201 F C 0.787 176.632 175.800 0.075 0.000 1.129 201 F CA -0.501 57.615 58.000 0.193 0.000 1.154 201 F CB 0.556 39.649 39.000 0.155 0.000 1.205 201 F HN 0.236 nan 8.300 nan 0.000 0.513 202 K N 4.834 125.000 120.400 -0.391 0.000 2.211 202 K HA 0.470 4.790 4.320 0.000 0.000 0.237 202 K C 0.889 176.973 176.600 -0.861 0.000 1.002 202 K CA -0.901 55.026 56.287 -0.600 0.000 0.885 202 K CB 1.838 33.920 32.500 -0.696 0.000 1.136 202 K HN 0.583 nan 8.250 nan 0.000 0.448 203 R N 0.022 120.211 120.500 -0.518 0.000 2.057 203 R HA 0.026 4.366 4.340 0.000 0.000 0.224 203 R C 0.750 176.753 176.300 -0.495 0.000 1.136 203 R CA 0.715 56.616 56.100 -0.332 0.000 0.968 203 R CB 0.084 30.307 30.300 -0.129 0.000 0.863 203 R HN 0.371 nan 8.270 nan 0.000 0.433 204 S N -0.182 115.219 115.700 -0.498 0.000 2.473 204 S HA 0.470 4.940 4.470 0.000 0.000 0.307 204 S C -1.349 172.980 174.600 -0.451 0.000 1.094 204 S CA -0.763 57.190 58.200 -0.412 0.000 1.070 204 S CB 0.623 63.704 63.200 -0.199 0.000 1.019 204 S HN 0.094 nan 8.310 nan 0.000 0.480 205 Y N 1.681 121.871 120.300 -0.183 0.000 2.528 205 Y HA 0.483 5.033 4.550 0.000 0.000 0.335 205 Y C 1.501 177.366 175.900 -0.058 0.000 1.093 205 Y CA -0.539 57.499 58.100 -0.103 0.000 1.134 205 Y CB 1.986 40.389 38.460 -0.095 0.000 1.253 205 Y HN 0.757 nan 8.280 nan 0.000 0.478 206 S N -0.212 115.597 115.700 0.182 0.000 3.200 206 S HA 0.134 4.604 4.470 0.000 0.000 0.209 206 S C 0.401 175.080 174.600 0.131 0.000 0.869 206 S CA -0.128 58.144 58.200 0.121 0.000 0.820 206 S CB -0.565 62.707 63.200 0.119 0.000 0.834 206 S HN 0.548 nan 8.310 nan 0.000 0.622 207 Y N 3.486 123.814 120.300 0.047 0.000 2.190 207 Y HA 0.195 4.745 4.550 0.000 0.000 0.405 207 Y C 0.645 176.546 175.900 0.002 0.000 1.262 207 Y CA 0.408 58.525 58.100 0.027 0.000 1.867 207 Y CB -0.148 38.338 38.460 0.043 0.000 1.579 207 Y HN 0.290 nan 8.280 nan 0.000 0.726 208 N N 2.578 121.449 118.700 0.286 0.000 2.052 208 N HA -0.162 4.578 4.740 0.000 0.000 0.283 208 N C -1.337 174.196 175.510 0.038 0.000 1.272 208 N CA 1.094 54.235 53.050 0.152 0.000 0.810 208 N CB -0.128 38.496 38.487 0.228 0.000 1.042 208 N HN 0.464 nan 8.380 nan 0.000 0.483 209 D N 1.137 121.550 120.400 0.022 0.000 2.613 209 D HA 0.344 4.984 4.640 0.000 0.000 0.230 209 D C -1.210 175.162 176.300 0.118 0.000 1.365 209 D CA -0.415 53.584 54.000 -0.001 0.000 0.976 209 D CB 0.489 41.266 40.800 -0.039 0.000 1.415 209 D HN 0.388 nan 8.370 nan 0.000 0.589 210 N N 3.053 121.784 118.700 0.053 0.000 4.003 210 N HA -0.002 4.738 4.740 0.000 0.000 0.106 210 N C -0.511 174.959 175.510 -0.067 0.000 0.950 210 N CA 0.059 53.153 53.050 0.073 0.000 2.625 210 N CB 0.021 38.596 38.487 0.147 0.000 1.453 210 N HN 0.248 nan 8.380 nan 0.000 0.786 211 V N -1.726 118.036 119.914 -0.252 0.000 3.698 211 V HA 0.497 4.618 4.120 0.000 0.000 0.280 211 V C 0.749 176.523 176.094 -0.533 0.000 0.995 211 V CA -0.220 61.873 62.300 -0.346 0.000 1.000 211 V CB 0.816 32.437 31.823 -0.338 0.000 1.248 211 V HN 0.155 nan 8.190 nan 0.000 0.429 212 D N 0.027 120.196 120.400 -0.386 0.000 2.302 212 D HA 0.435 5.075 4.640 0.000 0.000 0.248 212 D C -1.041 175.002 176.300 -0.429 0.000 1.094 212 D CA 0.336 54.165 54.000 -0.285 0.000 0.897 212 D CB 1.334 42.060 40.800 -0.123 0.000 1.200 212 D HN 0.410 nan 8.370 nan 0.000 0.429 213 F N 0.911 120.826 119.950 -0.058 0.000 2.538 213 F HA 0.337 4.864 4.527 0.000 0.000 0.325 213 F C 0.573 176.268 175.800 -0.176 0.000 1.066 213 F CA -1.008 56.928 58.000 -0.106 0.000 0.946 213 F CB 1.533 40.467 39.000 -0.111 0.000 1.199 213 F HN 0.027 nan 8.300 nan 0.000 0.473 214 K N 1.042 121.373 120.400 -0.116 0.000 2.207 214 K HA 0.701 5.022 4.320 0.000 0.000 0.255 214 K C -1.480 174.787 176.600 -0.556 0.000 0.941 214 K CA -0.243 55.825 56.287 -0.365 0.000 0.825 214 K CB 1.244 33.433 32.500 -0.518 0.000 1.119 214 K HN 0.729 nan 8.250 nan 0.000 0.430 215 c N 2.672 121.061 118.600 -0.352 0.000 2.401 215 c HA 0.604 5.174 4.570 0.000 0.000 0.356 215 c C -0.877 173.147 174.090 -0.111 0.000 1.192 215 c CA -0.894 55.291 56.329 -0.239 0.000 2.028 215 c CB 1.192 43.659 42.510 -0.072 0.000 2.344 215 c HN 0.829 nan 8.230 nan 0.000 0.525 216 K N 1.782 122.213 120.400 0.052 0.000 2.240 216 K HA 0.313 4.633 4.320 0.000 0.000 0.271 216 K C -0.457 176.371 176.600 0.380 0.000 1.018 216 K CA 0.195 56.608 56.287 0.210 0.000 0.874 216 K CB 0.250 32.902 32.500 0.253 0.000 1.098 216 K HN 0.800 nan 8.250 nan 0.000 0.458 217 Y N 1.048 121.468 120.300 0.200 0.000 2.353 217 Y HA -0.351 4.200 4.550 0.000 0.000 0.357 217 Y C 1.080 177.062 175.900 0.136 0.000 0.979 217 Y CA 1.923 60.105 58.100 0.137 0.000 1.930 217 Y CB -1.286 37.238 38.460 0.106 0.000 0.989 217 Y HN 0.819 nan 8.280 nan 0.000 0.724 218 G N 0.285 109.228 108.800 0.239 0.000 2.444 218 G HA2 0.418 4.378 3.960 0.000 0.000 0.303 218 G HA3 0.418 4.378 3.960 0.000 0.000 0.303 218 G C -1.510 173.381 174.900 -0.016 0.000 1.032 218 G CA -0.001 45.155 45.100 0.094 0.000 1.137 218 G HN 0.349 nan 8.290 nan 0.000 0.430 219 Y N 0.676 121.000 120.300 0.040 0.000 2.609 219 Y HA 0.572 5.122 4.550 0.000 0.000 0.342 219 Y C 0.307 176.208 175.900 0.001 0.000 1.058 219 Y CA -0.977 57.133 58.100 0.016 0.000 1.055 219 Y CB 2.677 41.142 38.460 0.009 0.000 1.292 219 Y HN 0.367 nan 8.280 nan 0.000 0.476 220 K N 1.170 121.674 120.400 0.173 0.000 2.208 220 K HA 0.581 4.901 4.320 0.000 0.000 0.247 220 K C -1.650 174.988 176.600 0.063 0.000 0.953 220 K CA -0.581 55.758 56.287 0.086 0.000 0.837 220 K CB 1.021 33.551 32.500 0.051 0.000 1.131 220 K HN 0.387 nan 8.250 nan 0.000 0.431 221 L N 1.814 123.056 121.223 0.032 0.000 2.289 221 L HA 0.352 4.692 4.340 0.000 0.000 0.285 221 L C -0.107 176.765 176.870 0.003 0.000 1.049 221 L CA 0.005 54.849 54.840 0.007 0.000 0.804 221 L CB 1.362 43.426 42.059 0.009 0.000 1.195 221 L HN 0.611 nan 8.230 nan 0.000 0.428 222 S N 2.263 117.955 115.700 -0.012 0.000 2.130 222 S HA 0.750 5.220 4.470 0.000 0.000 0.165 222 S C -0.252 174.336 174.600 -0.021 0.000 1.677 222 S CA -0.242 57.951 58.200 -0.011 0.000 1.227 222 S CB 0.039 63.233 63.200 -0.009 0.000 1.115 222 S HN 1.003 nan 8.310 nan 0.000 0.452 223 G N 1.257 110.051 108.800 -0.011 0.000 2.378 223 G HA2 0.303 4.263 3.960 0.000 0.000 0.302 223 G HA3 0.303 4.263 3.960 0.000 0.000 0.302 223 G C -0.852 174.055 174.900 0.012 0.000 1.669 223 G CA -0.559 44.536 45.100 -0.008 0.000 0.920 223 G HN 0.479 nan 8.290 nan 0.000 0.697 224 S N -0.126 115.585 115.700 0.018 0.000 2.572 224 S HA 0.563 5.033 4.470 0.000 0.000 0.279 224 S C 0.654 175.282 174.600 0.046 0.000 1.341 224 S CA 0.165 58.382 58.200 0.028 0.000 1.043 224 S CB 0.564 63.779 63.200 0.026 0.000 0.887 224 S HN 0.937 nan 8.310 nan 0.000 0.516 225 S N 3.082 118.812 115.700 0.050 0.000 2.577 225 S HA 0.596 5.067 4.470 0.000 0.000 0.294 225 S C -1.318 173.300 174.600 0.031 0.000 1.161 225 S CA -0.640 57.599 58.200 0.065 0.000 1.143 225 S CB 0.481 63.731 63.200 0.083 0.000 0.991 225 S HN 0.901 nan 8.310 nan 0.000 0.475 226 S N 1.013 116.734 115.700 0.034 0.000 2.605 226 S HA 0.535 5.005 4.470 0.000 0.000 0.324 226 S C -1.040 173.585 174.600 0.042 0.000 0.978 226 S CA -0.785 57.430 58.200 0.024 0.000 0.864 226 S CB 0.824 64.041 63.200 0.029 0.000 1.095 226 S HN 0.406 nan 8.310 nan 0.000 0.460 227 S N 1.930 117.656 115.700 0.044 0.000 2.626 227 S HA 0.634 5.105 4.470 0.000 0.000 0.275 227 S C -0.424 174.223 174.600 0.079 0.000 1.175 227 S CA -0.408 57.835 58.200 0.072 0.000 0.982 227 S CB 1.379 64.639 63.200 0.100 0.000 1.093 227 S HN 0.950 nan 8.310 nan 0.000 0.472 228 T N 3.220 117.818 114.554 0.073 0.000 2.918 228 T HA 0.284 4.634 4.350 0.000 0.000 0.302 228 T C 0.308 175.048 174.700 0.067 0.000 1.045 228 T CA -0.222 61.912 62.100 0.056 0.000 1.114 228 T CB 0.501 69.392 68.868 0.039 0.000 0.965 228 T HN 0.705 nan 8.240 nan 0.000 0.540 229 c N 2.916 121.533 118.600 0.028 0.000 2.365 229 c HA 0.640 5.211 4.570 0.000 0.000 0.351 229 c C 0.607 174.678 174.090 -0.032 0.000 1.240 229 c CA -0.318 56.013 56.329 0.003 0.000 2.062 229 c CB 0.038 42.531 42.510 -0.029 0.000 2.387 229 c HN 0.955 nan 8.230 nan 0.000 0.537 230 S N 4.512 120.183 115.700 -0.048 0.000 2.681 230 S HA 0.625 5.095 4.470 0.000 0.000 0.299 230 S C -2.709 171.843 174.600 -0.080 0.000 1.113 230 S CA -0.598 57.569 58.200 -0.054 0.000 1.013 230 S CB 1.522 64.702 63.200 -0.033 0.000 1.076 230 S HN 0.752 nan 8.310 nan 0.000 0.534 231 P HA 0.373 nan 4.420 nan 0.000 0.271 231 P C 0.691 177.948 177.300 -0.072 0.000 1.226 231 P CA 0.642 63.703 63.100 -0.066 0.000 0.765 231 P CB 0.251 31.921 31.700 -0.050 0.000 0.835 232 G N 4.042 112.793 108.800 -0.081 0.000 2.936 232 G HA2 -0.215 3.745 3.960 0.000 0.000 0.237 232 G HA3 -0.215 3.745 3.960 0.000 0.000 0.237 232 G C -0.498 174.323 174.900 -0.130 0.000 1.403 232 G CA -0.004 45.044 45.100 -0.086 0.000 1.011 232 G HN 0.695 nan 8.290 nan 0.000 0.568 233 N N 1.328 119.934 118.700 -0.157 0.000 2.707 233 N HA 0.575 5.315 4.740 0.000 0.000 0.249 233 N C -0.781 174.534 175.510 -0.325 0.000 1.299 233 N CA 0.564 53.457 53.050 -0.262 0.000 0.769 233 N CB 1.081 39.438 38.487 -0.218 0.000 1.236 233 N HN 0.954 nan 8.380 nan 0.000 0.524 234 T N -0.915 113.418 114.554 -0.368 0.000 2.923 234 T HA 0.624 4.974 4.350 0.000 0.000 0.311 234 T C -1.433 173.108 174.700 -0.264 0.000 1.183 234 T CA -0.814 61.108 62.100 -0.297 0.000 1.020 234 T CB 0.724 69.550 68.868 -0.071 0.000 1.165 234 T HN 0.242 nan 8.240 nan 0.000 0.482 235 W N 0.593 121.900 121.300 0.011 0.000 2.656 235 W HA 0.838 5.498 4.660 0.000 0.000 0.327 235 W C -0.409 176.119 176.519 0.015 0.000 1.041 235 W CA -1.358 55.995 57.345 0.014 0.000 1.229 235 W CB 1.143 30.620 29.460 0.028 0.000 1.397 235 W HN 0.829 nan 8.180 nan 0.000 0.479 236 K N 4.036 124.573 120.400 0.229 0.000 2.601 236 K HA 0.406 4.727 4.320 0.000 0.000 0.249 236 K C -2.733 173.929 176.600 0.103 0.000 0.966 236 K CA -1.693 54.679 56.287 0.142 0.000 0.827 236 K CB 2.409 34.966 32.500 0.095 0.000 1.178 236 K HN 0.115 nan 8.250 nan 0.000 0.437 237 P HA 0.101 nan 4.420 nan 0.000 0.277 237 P C -0.703 176.644 177.300 0.079 0.000 1.240 237 P CA -0.420 62.726 63.100 0.077 0.000 0.798 237 P CB 0.898 32.626 31.700 0.047 0.000 0.979 238 E N 1.853 122.091 120.200 0.064 0.000 2.534 238 E HA -0.020 4.330 4.350 0.000 0.000 0.264 238 E C 0.100 176.594 176.600 -0.176 0.000 0.981 238 E CA -0.179 56.199 56.400 -0.037 0.000 0.948 238 E CB 0.030 29.720 29.700 -0.017 0.000 0.934 238 E HN 0.281 nan 8.360 nan 0.000 0.459 239 L N 3.883 124.833 121.223 -0.455 0.000 2.678 239 L HA 0.148 4.488 4.340 0.000 0.000 0.285 239 L C -2.141 174.565 176.870 -0.274 0.000 1.233 239 L CA -0.886 53.701 54.840 -0.421 0.000 0.920 239 L CB -1.339 40.276 42.059 -0.741 0.000 1.176 239 L HN 0.392 nan 8.230 nan 0.000 0.495 240 P HA 0.411 nan 4.420 nan 0.000 0.277 240 P C -0.825 176.307 177.300 -0.281 0.000 1.240 240 P CA -0.549 62.453 63.100 -0.163 0.000 0.798 240 P CB 1.611 33.286 31.700 -0.041 0.000 0.979 241 K N 0.705 120.985 120.400 -0.200 0.000 2.318 241 K HA 0.487 4.808 4.320 0.000 0.000 0.249 241 K C -1.464 175.042 176.600 -0.157 0.000 0.942 241 K CA -0.709 55.451 56.287 -0.212 0.000 0.808 241 K CB 1.639 34.046 32.500 -0.155 0.000 1.189 241 K HN 0.480 nan 8.250 nan 0.000 0.428 242 c N 5.074 123.564 118.600 -0.184 0.000 2.281 242 c HA 0.625 5.195 4.570 0.000 0.000 0.323 242 c C -0.787 173.258 174.090 -0.075 0.000 1.270 242 c CA -0.399 55.855 56.329 -0.126 0.000 1.559 242 c CB -0.532 41.863 42.510 -0.192 0.000 2.239 242 c HN 0.496 nan 8.230 nan 0.000 0.488 243 V N 5.590 125.545 119.914 0.068 0.000 2.604 243 V HA 0.642 4.762 4.120 0.000 0.000 0.305 243 V C 0.120 176.411 176.094 0.327 0.000 1.043 243 V CA -0.909 61.507 62.300 0.194 0.000 0.888 243 V CB 1.195 33.070 31.823 0.087 0.000 0.995 243 V HN 1.026 nan 8.190 nan 0.000 0.429 244 R N 0.000 120.788 120.500 0.480 0.000 2.786 244 R HA 0.000 4.340 4.340 0.000 0.000 0.208 244 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 244 R CB 0.000 29.899 30.300 -0.669 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535