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 1h24_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPV 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.588 174.600 -0.019 0.000 1.055 0 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 0 S CB 0.000 63.208 63.200 0.013 0.000 0.593 1 M N 2.637 122.197 119.600 -0.067 0.000 2.618 1 M HA 0.277 4.757 4.480 0.000 0.000 0.240 1 M C 1.733 178.014 176.300 -0.031 0.000 1.123 1 M CA 0.653 55.920 55.300 -0.056 0.000 1.060 1 M CB -1.065 31.375 32.600 -0.266 0.000 1.535 1 M HN 0.536 nan 8.290 nan 0.000 0.507 2 E N 1.620 121.782 120.200 -0.063 0.000 2.118 2 E HA -0.205 4.145 4.350 0.000 0.000 0.195 2 E C 0.887 177.418 176.600 -0.116 0.000 0.992 2 E CA 1.122 57.477 56.400 -0.075 0.000 0.804 2 E CB 0.124 29.782 29.700 -0.071 0.000 0.741 2 E HN 0.499 nan 8.360 nan 0.000 0.458 3 N N -0.208 118.361 118.700 -0.219 0.000 2.461 3 N HA -0.018 4.722 4.740 0.000 0.000 0.188 3 N C -0.517 174.748 175.510 -0.408 0.000 1.134 3 N CA 0.367 53.221 53.050 -0.326 0.000 0.878 3 N CB 0.045 38.292 38.487 -0.399 0.000 0.972 3 N HN 0.018 nan 8.380 nan 0.000 0.456 4 F N 0.925 120.822 119.950 -0.090 0.000 2.436 4 F HA 0.310 4.837 4.527 0.000 0.000 0.340 4 F C 0.580 176.321 175.800 -0.098 0.000 1.113 4 F CA -1.069 56.876 58.000 -0.092 0.000 1.022 4 F CB 1.409 40.339 39.000 -0.116 0.000 1.128 4 F HN -0.243 nan 8.300 nan 0.000 0.466 5 Q N 3.711 123.590 119.800 0.132 0.000 2.347 5 Q HA 0.301 4.641 4.340 0.000 0.000 0.262 5 Q C -0.916 175.092 176.000 0.013 0.000 0.980 5 Q CA -0.568 55.256 55.803 0.035 0.000 0.867 5 Q CB 0.937 29.682 28.738 0.012 0.000 1.242 5 Q HN 0.470 nan 8.270 nan 0.000 0.453 6 K N 2.508 122.878 120.400 -0.051 0.000 2.412 6 K HA 0.114 4.434 4.320 0.000 0.000 0.281 6 K C 0.211 176.795 176.600 -0.026 0.000 1.027 6 K CA -0.144 56.090 56.287 -0.090 0.000 0.989 6 K CB 0.996 33.337 32.500 -0.264 0.000 0.935 6 K HN 0.484 nan 8.250 nan 0.000 0.475 7 V N 2.380 122.303 119.914 0.015 0.000 2.788 7 V HA -0.025 4.095 4.120 0.000 0.000 0.241 7 V C 0.045 176.178 176.094 0.066 0.000 1.083 7 V CA 0.889 63.202 62.300 0.022 0.000 1.103 7 V CB -0.144 31.672 31.823 -0.011 0.000 0.800 7 V HN 0.982 nan 8.190 nan 0.000 0.476 8 E N 0.020 120.300 120.200 0.132 0.000 2.472 8 E HA 0.224 4.574 4.350 0.000 0.000 0.290 8 E C -0.959 175.773 176.600 0.220 0.000 1.059 8 E CA -0.833 55.663 56.400 0.161 0.000 0.861 8 E CB 1.149 30.903 29.700 0.090 0.000 1.213 8 E HN 0.095 nan 8.360 nan 0.000 0.425 9 K N 3.319 123.826 120.400 0.178 0.000 2.355 9 K HA 0.198 4.518 4.320 0.000 0.000 0.270 9 K C -0.403 176.180 176.600 -0.027 0.000 1.003 9 K CA -0.147 56.108 56.287 -0.053 0.000 0.957 9 K CB 0.804 33.219 32.500 -0.143 0.000 0.939 9 K HN 0.792 nan 8.250 nan 0.000 0.482 10 I N 1.389 121.916 120.570 -0.071 0.000 3.820 10 I HA 0.226 4.397 4.170 0.000 0.000 0.323 10 I C -0.381 175.709 176.117 -0.044 0.000 1.482 10 I CA 0.110 61.405 61.300 -0.008 0.000 1.048 10 I CB 0.364 38.410 38.000 0.076 0.000 1.436 10 I HN 0.969 nan 8.210 nan 0.000 0.575 11 G N 1.323 110.067 108.800 -0.092 0.000 2.353 11 G HA2 0.131 4.091 3.960 0.000 0.000 0.308 11 G HA3 0.131 4.091 3.960 0.000 0.000 0.308 11 G C -1.846 172.980 174.900 -0.123 0.000 1.418 11 G CA -0.675 44.369 45.100 -0.094 0.000 0.966 11 G HN 0.172 nan 8.290 nan 0.000 0.638 12 E N -1.296 118.837 120.200 -0.111 0.000 2.393 12 E HA 0.749 5.099 4.350 0.000 0.000 0.273 12 E C 0.173 176.696 176.600 -0.128 0.000 0.918 12 E CA -0.349 55.981 56.400 -0.117 0.000 0.773 12 E CB 2.272 31.909 29.700 -0.106 0.000 1.275 12 E HN 1.114 nan 8.360 nan 0.000 0.451 13 G N -0.789 107.922 108.800 -0.148 0.000 2.949 13 G HA2 0.287 4.248 3.960 0.000 0.000 0.285 13 G HA3 0.287 4.248 3.960 0.000 0.000 0.285 13 G C 0.541 175.276 174.900 -0.274 0.000 1.395 13 G CA 0.131 45.082 45.100 -0.248 0.000 0.901 13 G HN 0.560 nan 8.290 nan 0.000 0.519 14 T N -2.289 112.009 114.554 -0.427 0.000 2.857 14 T HA -0.129 4.221 4.350 0.000 0.000 0.266 14 T C 1.776 176.366 174.700 -0.183 0.000 1.048 14 T CA 2.136 64.060 62.100 -0.294 0.000 1.139 14 T CB -0.400 68.302 68.868 -0.275 0.000 0.874 14 T HN 0.648 nan 8.240 nan 0.000 0.455 15 Y N 1.106 121.389 120.300 -0.028 0.000 2.458 15 Y HA 0.713 5.264 4.550 0.000 0.000 0.256 15 Y C 0.860 176.737 175.900 -0.039 0.000 1.159 15 Y CA -1.595 56.487 58.100 -0.030 0.000 1.261 15 Y CB -0.386 38.057 38.460 -0.029 0.000 1.119 15 Y HN 0.504 nan 8.280 nan 0.000 0.524 16 G N -0.572 108.337 108.800 0.182 0.000 2.320 16 G HA2 0.438 4.398 3.960 0.000 0.000 0.296 16 G HA3 0.438 4.398 3.960 0.000 0.000 0.296 16 G C -2.014 172.903 174.900 0.027 0.000 1.306 16 G CA -0.570 44.603 45.100 0.122 0.000 0.836 16 G HN 0.024 nan 8.290 nan 0.000 0.517 17 V N -0.446 119.462 119.914 -0.009 0.000 2.713 17 V HA 0.676 4.796 4.120 0.000 0.000 0.307 17 V C 0.134 176.126 176.094 -0.170 0.000 1.052 17 V CA -0.663 61.536 62.300 -0.169 0.000 0.967 17 V CB 1.660 33.279 31.823 -0.341 0.000 1.019 17 V HN 0.679 nan 8.190 nan 0.000 0.459 18 V N 3.432 123.199 119.914 -0.245 0.000 2.417 18 V HA 0.501 4.621 4.120 0.000 0.000 0.291 18 V C -1.010 174.958 176.094 -0.211 0.000 1.024 18 V CA -0.688 61.548 62.300 -0.108 0.000 0.861 18 V CB 1.063 32.864 31.823 -0.036 0.000 0.985 18 V HN 0.716 nan 8.190 nan 0.000 0.436 19 Y N 2.307 122.653 120.300 0.077 0.000 2.549 19 Y HA 0.564 5.114 4.550 0.000 0.000 0.339 19 Y C 0.282 176.220 175.900 0.063 0.000 1.053 19 Y CA -0.923 57.213 58.100 0.060 0.000 1.105 19 Y CB 1.818 40.306 38.460 0.046 0.000 1.258 19 Y HN 0.556 nan 8.280 nan 0.000 0.478 20 K N 1.605 122.136 120.400 0.217 0.000 2.172 20 K HA 0.845 5.165 4.320 0.000 0.000 0.276 20 K C -1.197 175.430 176.600 0.046 0.000 1.013 20 K CA -0.276 56.073 56.287 0.103 0.000 0.913 20 K CB 0.861 33.363 32.500 0.003 0.000 1.055 20 K HN 0.788 nan 8.250 nan 0.000 0.461 21 A N 3.374 126.186 122.820 -0.015 0.000 2.564 21 A HA 0.683 5.003 4.320 0.000 0.000 0.288 21 A C -1.548 176.050 177.584 0.023 0.000 1.164 21 A CA -1.067 50.964 52.037 -0.010 0.000 0.712 21 A CB 1.421 20.378 19.000 -0.070 0.000 1.303 21 A HN 0.910 nan 8.150 nan 0.000 0.418 22 R N 1.361 121.927 120.500 0.110 0.000 2.533 22 R HA 0.369 4.710 4.340 0.000 0.000 0.288 22 R C -1.423 175.001 176.300 0.206 0.000 1.039 22 R CA -0.640 55.536 56.100 0.126 0.000 0.909 22 R CB 1.300 31.616 30.300 0.026 0.000 1.195 22 R HN 0.693 nan 8.270 nan 0.000 0.438 23 N N 3.260 122.074 118.700 0.190 0.000 2.452 23 N HA 0.001 4.741 4.740 0.000 0.000 0.266 23 N C -0.040 175.427 175.510 -0.071 0.000 1.209 23 N CA 0.288 53.314 53.050 -0.040 0.000 0.929 23 N CB 1.148 39.601 38.487 -0.056 0.000 1.063 23 N HN 0.701 nan 8.380 nan 0.000 0.472 24 K N 3.163 123.487 120.400 -0.126 0.000 2.365 24 K HA 0.024 4.344 4.320 0.000 0.000 0.199 24 K C 1.270 177.821 176.600 -0.082 0.000 1.045 24 K CA 0.782 57.018 56.287 -0.085 0.000 0.962 24 K CB 0.398 32.846 32.500 -0.087 0.000 0.759 24 K HN 0.538 nan 8.250 nan 0.000 0.469 25 L N -0.334 120.825 121.223 -0.108 0.000 2.425 25 L HA -0.009 4.331 4.340 0.000 0.000 0.215 25 L C 2.238 179.069 176.870 -0.065 0.000 1.065 25 L CA 0.862 55.650 54.840 -0.085 0.000 0.842 25 L CB 0.118 42.114 42.059 -0.104 0.000 1.033 25 L HN 0.191 nan 8.230 nan 0.000 0.474 26 T N -4.824 109.691 114.554 -0.065 0.000 2.990 26 T HA 0.250 4.600 4.350 0.000 0.000 0.250 26 T C 1.497 176.185 174.700 -0.020 0.000 1.041 26 T CA 0.583 62.660 62.100 -0.039 0.000 1.010 26 T CB 0.868 69.715 68.868 -0.034 0.000 1.003 26 T HN 0.342 nan 8.240 nan 0.000 0.499 27 G N 1.453 110.241 108.800 -0.021 0.000 2.179 27 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 27 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 27 G C -0.138 174.771 174.900 0.015 0.000 0.977 27 G CA 0.271 45.367 45.100 -0.006 0.000 0.641 27 G HN 0.835 nan 8.290 nan 0.000 0.533 28 E N 0.450 120.671 120.200 0.034 0.000 2.376 28 E HA 0.385 4.735 4.350 0.000 0.000 0.266 28 E C 0.239 176.892 176.600 0.088 0.000 1.009 28 E CA -0.315 56.125 56.400 0.066 0.000 0.902 28 E CB 0.662 30.415 29.700 0.087 0.000 0.972 28 E HN 0.146 nan 8.360 nan 0.000 0.439 29 V N 5.551 125.498 119.914 0.055 0.000 2.481 29 V HA 0.378 4.498 4.120 0.000 0.000 0.286 29 V C 0.182 176.325 176.094 0.081 0.000 1.042 29 V CA -0.332 61.965 62.300 -0.005 0.000 0.928 29 V CB 1.136 32.862 31.823 -0.161 0.000 0.986 29 V HN 0.578 nan 8.190 nan 0.000 0.462 30 V N 1.665 121.625 119.914 0.076 0.000 3.206 30 V HA 1.002 5.122 4.120 0.000 0.000 0.305 30 V C -0.396 175.800 176.094 0.171 0.000 1.257 30 V CA -1.014 61.385 62.300 0.165 0.000 1.057 30 V CB 1.963 33.837 31.823 0.084 0.000 1.075 30 V HN 1.084 nan 8.190 nan 0.000 0.443 31 A N 2.485 125.457 122.820 0.253 0.000 2.260 31 A HA 0.833 5.153 4.320 0.000 0.000 0.314 31 A C -0.541 177.162 177.584 0.199 0.000 1.257 31 A CA -0.579 51.611 52.037 0.256 0.000 0.871 31 A CB 0.225 19.392 19.000 0.277 0.000 1.166 31 A HN 0.954 nan 8.150 nan 0.000 0.522 32 L N 2.698 124.007 121.223 0.144 0.000 2.275 32 L HA 0.425 4.766 4.340 0.000 0.000 0.288 32 L C 0.453 177.479 176.870 0.261 0.000 1.046 32 L CA -0.380 54.546 54.840 0.143 0.000 0.805 32 L CB 1.410 43.515 42.059 0.077 0.000 1.193 32 L HN 0.723 nan 8.230 nan 0.000 0.426 33 K N 4.673 125.236 120.400 0.272 0.000 2.240 33 K HA 0.281 4.601 4.320 0.000 0.000 0.271 33 K C -0.603 176.098 176.600 0.168 0.000 1.018 33 K CA -0.704 55.730 56.287 0.244 0.000 0.874 33 K CB 1.169 33.872 32.500 0.338 0.000 1.098 33 K HN 0.376 nan 8.250 nan 0.000 0.458 34 K N 5.112 125.595 120.400 0.138 0.000 2.118 34 K HA 0.329 4.649 4.320 0.000 0.000 0.267 34 K C -0.773 175.806 176.600 -0.036 0.000 0.991 34 K CA -0.427 55.834 56.287 -0.044 0.000 0.916 34 K CB 0.737 33.250 32.500 0.022 0.000 1.041 34 K HN 0.689 nan 8.250 nan 0.000 0.455 35 I N 4.536 124.974 120.570 -0.220 0.000 2.603 35 I HA 0.183 4.354 4.170 0.000 0.000 0.276 35 I C -0.458 175.536 176.117 -0.204 0.000 1.133 35 I CA -0.607 60.551 61.300 -0.237 0.000 1.070 35 I CB 1.441 39.137 38.000 -0.507 0.000 1.215 35 I HN 0.474 nan 8.210 nan 0.000 0.487 36 R N 3.737 124.190 120.500 -0.079 0.000 2.484 36 R HA 0.246 4.586 4.340 0.000 0.000 0.293 36 R C -0.726 175.543 176.300 -0.052 0.000 1.023 36 R CA -0.289 55.778 56.100 -0.055 0.000 1.037 36 R CB 0.364 30.664 30.300 0.001 0.000 0.951 36 R HN 0.307 nan 8.270 nan 0.000 0.418 37 L N 3.121 124.312 121.223 -0.053 0.000 2.331 37 L HA 0.087 4.427 4.340 0.000 0.000 0.278 37 L C 0.071 176.937 176.870 -0.007 0.000 1.106 37 L CA 0.312 55.130 54.840 -0.037 0.000 0.824 37 L CB 1.044 43.086 42.059 -0.029 0.000 1.142 37 L HN 0.507 nan 8.230 nan 0.000 0.443 38 D N 2.869 123.270 120.400 0.003 0.000 2.551 38 D HA 0.071 4.711 4.640 0.000 0.000 0.223 38 D C 0.297 176.604 176.300 0.011 0.000 1.144 38 D CA 0.101 54.108 54.000 0.012 0.000 1.025 38 D CB 0.113 40.925 40.800 0.020 0.000 1.085 38 D HN 0.526 nan 8.370 nan 0.000 0.506 39 T N 0.459 115.019 114.554 0.010 0.000 2.701 39 T HA 0.005 4.355 4.350 0.000 0.000 0.303 39 T C 1.233 175.941 174.700 0.012 0.000 1.030 39 T CA -0.240 61.866 62.100 0.011 0.000 1.010 39 T CB 0.807 69.683 68.868 0.012 0.000 1.007 39 T HN 0.323 nan 8.240 nan 0.000 0.532 40 E N -1.447 118.760 120.200 0.012 0.000 4.145 40 E HA -0.266 4.084 4.350 0.000 0.000 0.296 40 E C 1.220 177.827 176.600 0.012 0.000 0.666 40 E CA 2.290 58.697 56.400 0.012 0.000 1.214 40 E CB -1.840 27.867 29.700 0.012 0.000 1.679 40 E HN 0.860 nan 8.360 nan 0.000 0.406 41 T N -4.064 110.498 114.554 0.013 0.000 3.426 41 T HA 0.273 4.623 4.350 0.000 0.000 0.195 41 T C 1.342 176.052 174.700 0.016 0.000 0.963 41 T CA 0.196 62.305 62.100 0.015 0.000 1.154 41 T CB -0.143 68.734 68.868 0.016 0.000 1.377 41 T HN -0.086 nan 8.240 nan 0.000 0.342 42 E N 1.336 121.547 120.200 0.018 0.000 2.276 42 E HA 0.458 4.808 4.350 0.000 0.000 0.193 42 E C 1.275 177.886 176.600 0.018 0.000 0.983 42 E CA 1.043 57.455 56.400 0.020 0.000 0.861 42 E CB -0.182 29.533 29.700 0.026 0.000 0.817 42 E HN 0.893 nan 8.360 nan 0.000 0.485 43 G N -0.168 108.641 108.800 0.014 0.000 2.527 43 G HA2 -0.272 3.688 3.960 0.000 0.000 0.227 43 G HA3 -0.272 3.688 3.960 0.000 0.000 0.227 43 G C -0.394 174.507 174.900 0.003 0.000 1.291 43 G CA -0.380 44.727 45.100 0.011 0.000 0.904 43 G HN 0.106 nan 8.290 nan 0.000 0.577 44 V N 2.763 122.676 119.914 -0.001 0.000 2.521 44 V HA 0.393 4.513 4.120 0.000 0.000 0.286 44 V C -1.427 174.661 176.094 -0.010 0.000 1.034 44 V CA -0.386 61.901 62.300 -0.022 0.000 1.045 44 V CB 0.967 32.778 31.823 -0.020 0.000 0.974 44 V HN 0.614 nan 8.190 nan 0.000 0.480 45 P HA 0.082 nan 4.420 nan 0.000 0.267 45 P C 0.980 178.304 177.300 0.039 0.000 1.205 45 P CA 0.085 63.207 63.100 0.036 0.000 0.765 45 P CB 0.697 32.446 31.700 0.081 0.000 0.828 46 S N 1.668 117.401 115.700 0.055 0.000 2.400 46 S HA -0.215 4.255 4.470 0.000 0.000 0.232 46 S C 1.683 176.327 174.600 0.072 0.000 1.025 46 S CA 1.979 60.212 58.200 0.054 0.000 0.993 46 S CB -1.798 61.433 63.200 0.052 0.000 0.808 46 S HN 0.575 nan 8.310 nan 0.000 0.478 47 T N 0.082 114.702 114.554 0.110 0.000 2.849 47 T HA 0.134 4.485 4.350 0.000 0.000 0.270 47 T C 1.864 176.651 174.700 0.146 0.000 1.066 47 T CA 1.097 63.283 62.100 0.144 0.000 1.130 47 T CB -0.678 68.313 68.868 0.205 0.000 0.864 47 T HN 0.625 nan 8.240 nan 0.000 0.481 48 A N 0.974 123.843 122.820 0.081 0.000 1.935 48 A HA 0.352 4.672 4.320 0.000 0.000 0.214 48 A C 2.269 179.852 177.584 -0.001 0.000 1.178 48 A CA 0.434 52.461 52.037 -0.017 0.000 0.640 48 A CB -0.558 18.304 19.000 -0.230 0.000 0.825 48 A HN 0.488 nan 8.150 nan 0.000 0.447 49 I N -0.597 119.978 120.570 0.007 0.000 2.226 49 I HA -0.239 3.931 4.170 0.000 0.000 0.245 49 I C 2.762 178.899 176.117 0.032 0.000 1.100 49 I CA 1.183 62.491 61.300 0.014 0.000 1.374 49 I CB -0.177 37.835 38.000 0.019 0.000 1.057 49 I HN 0.257 nan 8.210 nan 0.000 0.413 50 R N 0.181 120.711 120.500 0.050 0.000 2.066 50 R HA -0.199 4.141 4.340 0.000 0.000 0.232 50 R C 2.268 178.617 176.300 0.080 0.000 1.131 50 R CA 1.609 57.746 56.100 0.063 0.000 0.955 50 R CB -0.312 30.030 30.300 0.070 0.000 0.851 50 R HN 0.387 nan 8.270 nan 0.000 0.432 51 E N 0.885 121.148 120.200 0.104 0.000 2.085 51 E HA -0.203 4.147 4.350 0.000 0.000 0.194 51 E C 1.859 178.511 176.600 0.086 0.000 0.994 51 E CA 1.274 57.763 56.400 0.148 0.000 0.801 51 E CB -0.003 29.815 29.700 0.198 0.000 0.743 51 E HN 0.299 nan 8.360 nan 0.000 0.453 52 I N 0.902 121.496 120.570 0.041 0.000 2.233 52 I HA -0.221 3.949 4.170 0.000 0.000 0.243 52 I C 2.714 178.824 176.117 -0.012 0.000 1.093 52 I CA 1.177 62.472 61.300 -0.007 0.000 1.380 52 I CB -0.328 37.652 38.000 -0.034 0.000 1.067 52 I HN 0.189 nan 8.210 nan 0.000 0.413 53 S N 1.289 116.992 115.700 0.005 0.000 2.383 53 S HA -0.072 4.398 4.470 0.000 0.000 0.227 53 S C 1.972 176.572 174.600 -0.000 0.000 1.026 53 S CA 0.836 59.040 58.200 0.006 0.000 0.981 53 S CB -0.740 62.470 63.200 0.017 0.000 0.818 53 S HN 0.383 nan 8.310 nan 0.000 0.472 54 L N -0.127 121.097 121.223 0.002 0.000 2.095 54 L HA 0.090 4.430 4.340 0.000 0.000 0.204 54 L C 2.424 179.231 176.870 -0.106 0.000 1.080 54 L CA 0.500 55.332 54.840 -0.013 0.000 0.759 54 L CB -0.507 41.578 42.059 0.044 0.000 0.914 54 L HN 0.280 nan 8.230 nan 0.000 0.439 55 L N 0.100 121.230 121.223 -0.156 0.000 2.201 55 L HA -0.140 4.201 4.340 0.000 0.000 0.212 55 L C 2.449 179.247 176.870 -0.120 0.000 1.105 55 L CA 1.562 56.265 54.840 -0.229 0.000 0.775 55 L CB -0.741 41.222 42.059 -0.161 0.000 0.913 55 L HN 0.142 nan 8.230 nan 0.000 0.440 56 K N -0.614 119.745 120.400 -0.068 0.000 2.097 56 K HA -0.144 4.176 4.320 0.000 0.000 0.206 56 K C 1.487 178.080 176.600 -0.013 0.000 1.049 56 K CA 0.891 57.155 56.287 -0.038 0.000 0.933 56 K CB 0.062 32.549 32.500 -0.021 0.000 0.717 56 K HN 0.447 nan 8.250 nan 0.000 0.442 57 E N 1.195 121.395 120.200 0.001 0.000 2.993 57 E HA -0.064 4.286 4.350 0.000 0.000 0.408 57 E C 0.853 177.478 176.600 0.041 0.000 0.684 57 E CA -0.006 56.425 56.400 0.051 0.000 2.506 57 E CB -0.524 29.224 29.700 0.081 0.000 1.463 57 E HN 0.116 nan 8.360 nan 0.000 0.530 58 L N 2.434 123.689 121.223 0.053 0.000 3.944 58 L HA -0.220 4.120 4.340 0.000 0.000 0.497 58 L C 0.478 177.306 176.870 -0.071 0.000 1.023 58 L CA 0.312 55.172 54.840 0.032 0.000 0.717 58 L CB -1.744 40.214 42.059 -0.167 0.000 1.066 58 L HN 0.433 nan 8.230 nan 0.000 0.715 59 N N 1.934 120.597 118.700 -0.062 0.000 2.696 59 N HA 0.315 5.055 4.740 0.000 0.000 0.246 59 N C -0.707 174.576 175.510 -0.379 0.000 1.057 59 N CA -0.524 52.435 53.050 -0.152 0.000 0.867 59 N CB 0.784 39.252 38.487 -0.031 0.000 1.141 59 N HN 0.573 nan 8.380 nan 0.000 0.517 60 H N 2.191 120.922 119.070 -0.565 0.000 3.012 60 H HA 0.381 4.937 4.556 0.000 0.000 0.367 60 H C -2.146 172.971 175.328 -0.351 0.000 1.211 60 H CA -1.374 54.277 56.048 -0.661 0.000 1.139 60 H CB 2.252 31.316 29.762 -1.163 0.000 1.838 60 H HN 0.219 nan 8.280 nan 0.000 0.550 61 P HA 0.013 nan 4.420 nan 0.000 0.223 61 P C -0.159 177.105 177.300 -0.059 0.000 1.151 61 P CA 1.136 64.067 63.100 -0.282 0.000 0.787 61 P CB 0.273 31.750 31.700 -0.371 0.000 0.788 62 N N -1.308 117.525 118.700 0.223 0.000 2.238 62 N HA 0.227 4.967 4.740 0.000 0.000 0.222 62 N C -0.214 175.321 175.510 0.041 0.000 1.133 62 N CA -0.093 53.029 53.050 0.120 0.000 0.854 62 N CB 0.250 38.795 38.487 0.097 0.000 1.041 62 N HN 0.100 nan 8.380 nan 0.000 0.510 63 I N 0.298 120.891 120.570 0.039 0.000 2.474 63 I HA 0.228 4.398 4.170 0.000 0.000 0.294 63 I C -0.054 176.083 176.117 0.033 0.000 1.005 63 I CA -1.105 60.217 61.300 0.036 0.000 1.113 63 I CB 2.131 40.109 38.000 -0.036 0.000 1.289 63 I HN -0.211 nan 8.210 nan 0.000 0.436 64 V N 6.209 126.180 119.914 0.094 0.000 2.763 64 V HA 0.002 4.123 4.120 0.000 0.000 0.306 64 V C 0.212 176.374 176.094 0.115 0.000 1.059 64 V CA 0.260 62.615 62.300 0.091 0.000 1.138 64 V CB 1.029 32.906 31.823 0.091 0.000 0.940 64 V HN 0.766 nan 8.190 nan 0.000 0.489 65 K N 5.568 126.045 120.400 0.128 0.000 2.183 65 K HA 0.481 4.802 4.320 0.000 0.000 0.274 65 K C -0.895 175.790 176.600 0.141 0.000 1.009 65 K CA -0.760 55.581 56.287 0.091 0.000 0.888 65 K CB 1.325 33.847 32.500 0.037 0.000 1.078 65 K HN 0.605 nan 8.250 nan 0.000 0.459 66 L N 6.847 128.073 121.223 0.006 0.000 2.261 66 L HA 0.227 4.567 4.340 0.000 0.000 0.289 66 L C 0.050 176.821 176.870 -0.166 0.000 1.059 66 L CA 0.150 54.841 54.840 -0.249 0.000 0.816 66 L CB 0.580 42.455 42.059 -0.306 0.000 1.191 66 L HN 0.894 nan 8.230 nan 0.000 0.431 67 L N 2.827 123.963 121.223 -0.145 0.000 2.131 67 L HA 0.228 4.568 4.340 0.000 0.000 0.206 67 L C 0.422 177.259 176.870 -0.056 0.000 1.087 67 L CA 0.596 55.402 54.840 -0.057 0.000 0.767 67 L CB -0.249 41.813 42.059 0.006 0.000 0.917 67 L HN 0.678 nan 8.230 nan 0.000 0.441 68 D N -2.227 118.115 120.400 -0.097 0.000 2.692 68 D HA 0.376 5.016 4.640 0.000 0.000 0.290 68 D C -1.564 174.677 176.300 -0.098 0.000 1.281 68 D CA -0.291 53.679 54.000 -0.050 0.000 0.804 68 D CB 2.438 43.257 40.800 0.031 0.000 1.331 68 D HN -0.343 nan 8.370 nan 0.000 0.432 69 V N 2.078 121.959 119.914 -0.055 0.000 2.509 69 V HA 0.397 4.517 4.120 0.000 0.000 0.289 69 V C -0.210 175.855 176.094 -0.049 0.000 1.026 69 V CA -0.592 61.645 62.300 -0.106 0.000 0.872 69 V CB 1.350 33.075 31.823 -0.164 0.000 1.017 69 V HN 0.430 nan 8.190 nan 0.000 0.436 70 I N 3.912 124.483 120.570 0.001 0.000 2.325 70 I HA 0.347 4.517 4.170 0.000 0.000 0.291 70 I C 0.068 176.233 176.117 0.080 0.000 1.019 70 I CA -0.329 61.025 61.300 0.090 0.000 1.302 70 I CB 0.830 38.911 38.000 0.134 0.000 1.401 70 I HN 0.651 nan 8.210 nan 0.000 0.485 71 H N 4.019 123.140 119.070 0.086 0.000 2.432 71 H HA 0.183 4.739 4.556 0.000 0.000 0.226 71 H C 0.400 175.769 175.328 0.067 0.000 1.634 71 H CA -0.101 55.983 56.048 0.062 0.000 1.253 71 H CB 0.421 30.201 29.762 0.030 0.000 1.584 71 H HN 0.544 nan 8.280 nan 0.000 0.545 72 T N 0.282 114.958 114.554 0.203 0.000 2.734 72 T HA -0.066 4.284 4.350 0.000 0.000 0.314 72 T C 1.544 176.314 174.700 0.118 0.000 1.057 72 T CA -0.161 62.033 62.100 0.156 0.000 1.047 72 T CB 0.701 69.676 68.868 0.178 0.000 0.991 72 T HN 0.646 nan 8.240 nan 0.000 0.540 73 E N 1.139 121.390 120.200 0.084 0.000 2.106 73 E HA -0.108 4.242 4.350 0.000 0.000 0.192 73 E C 1.305 177.932 176.600 0.046 0.000 0.984 73 E CA 0.868 57.303 56.400 0.058 0.000 0.806 73 E CB 0.037 29.763 29.700 0.043 0.000 0.750 73 E HN 0.463 nan 8.360 nan 0.000 0.458 74 N N 0.306 119.032 118.700 0.042 0.000 2.197 74 N HA 0.106 4.846 4.740 0.000 0.000 0.201 74 N C -0.330 175.173 175.510 -0.011 0.000 1.148 74 N CA 0.247 53.308 53.050 0.020 0.000 0.883 74 N CB 0.913 39.414 38.487 0.024 0.000 1.012 74 N HN 0.021 nan 8.380 nan 0.000 0.507 75 K N 0.204 120.593 120.400 -0.019 0.000 2.482 75 K HA 0.482 4.802 4.320 0.000 0.000 0.257 75 K C -1.404 175.109 176.600 -0.145 0.000 0.969 75 K CA -0.645 55.562 56.287 -0.134 0.000 0.842 75 K CB 2.371 34.735 32.500 -0.227 0.000 1.359 75 K HN -0.221 nan 8.250 nan 0.000 0.441 76 L N 2.215 123.278 121.223 -0.266 0.000 2.341 76 L HA 0.463 4.803 4.340 0.000 0.000 0.278 76 L C -1.508 175.147 176.870 -0.358 0.000 1.005 76 L CA -0.446 54.240 54.840 -0.257 0.000 0.818 76 L CB 0.868 42.758 42.059 -0.280 0.000 1.259 76 L HN 0.524 nan 8.230 nan 0.000 0.418 77 Y N 4.180 124.414 120.300 -0.110 0.000 2.335 77 Y HA 0.573 5.123 4.550 0.000 0.000 0.338 77 Y C -0.270 175.553 175.900 -0.127 0.000 0.977 77 Y CA -0.671 57.382 58.100 -0.078 0.000 1.114 77 Y CB 1.503 39.931 38.460 -0.053 0.000 1.182 77 Y HN 0.276 nan 8.280 nan 0.000 0.463 78 L N 4.725 125.955 121.223 0.011 0.000 2.296 78 L HA 0.587 4.927 4.340 0.000 0.000 0.286 78 L C -0.810 175.973 176.870 -0.146 0.000 1.023 78 L CA -1.150 53.609 54.840 -0.136 0.000 0.812 78 L CB 1.262 43.218 42.059 -0.171 0.000 1.223 78 L HN 0.307 nan 8.230 nan 0.000 0.421 79 V N 3.593 123.353 119.914 -0.258 0.000 2.350 79 V HA 0.425 4.545 4.120 0.000 0.000 0.276 79 V C -0.266 175.662 176.094 -0.277 0.000 1.028 79 V CA -0.248 61.937 62.300 -0.193 0.000 0.860 79 V CB 1.067 32.818 31.823 -0.120 0.000 0.990 79 V HN 0.419 nan 8.190 nan 0.000 0.453 80 F N 2.151 122.110 119.950 0.015 0.000 2.556 80 F HA 0.478 5.005 4.527 0.000 0.000 0.327 80 F C 0.752 176.590 175.800 0.064 0.000 1.059 80 F CA -0.896 57.127 58.000 0.037 0.000 0.953 80 F CB 1.472 40.498 39.000 0.043 0.000 1.227 80 F HN 0.622 nan 8.300 nan 0.000 0.478 81 E N 1.418 121.794 120.200 0.294 0.000 2.398 81 E HA 0.095 4.446 4.350 0.000 0.000 0.263 81 E C -1.268 175.477 176.600 0.241 0.000 1.046 81 E CA -0.415 56.114 56.400 0.215 0.000 0.908 81 E CB 0.940 30.726 29.700 0.143 0.000 0.963 81 E HN 0.496 nan 8.360 nan 0.000 0.431 82 F N 3.358 123.362 119.950 0.090 0.000 2.404 82 F HA 0.414 4.941 4.527 0.000 0.000 0.345 82 F C -1.320 174.514 175.800 0.058 0.000 1.110 82 F CA -0.675 57.368 58.000 0.070 0.000 1.130 82 F CB 0.625 39.667 39.000 0.069 0.000 1.129 82 F HN 0.389 nan 8.300 nan 0.000 0.500 83 L N 6.784 127.446 121.223 -0.936 0.000 2.365 83 L HA 0.265 4.605 4.340 0.000 0.000 0.273 83 L C 1.178 177.399 176.870 -1.082 0.000 1.000 83 L CA -0.742 53.651 54.840 -0.744 0.000 0.819 83 L CB 1.654 43.498 42.059 -0.359 0.000 1.284 83 L HN 0.729 nan 8.230 nan 0.000 0.418 84 H N 1.894 120.563 119.070 -0.668 0.000 2.289 84 H HA -0.121 4.435 4.556 0.000 0.000 0.296 84 H C -0.086 175.130 175.328 -0.186 0.000 1.091 84 H CA 1.626 57.500 56.048 -0.290 0.000 1.274 84 H CB 0.185 29.948 29.762 0.001 0.000 1.364 84 H HN 0.697 nan 8.280 nan 0.000 0.490 85 Q N 1.035 120.375 119.800 -0.767 0.000 2.687 85 Q HA 0.397 4.737 4.340 0.000 0.000 0.305 85 Q C -1.579 174.181 176.000 -0.400 0.000 1.006 85 Q CA -0.815 54.713 55.803 -0.458 0.000 0.763 85 Q CB 2.041 30.592 28.738 -0.311 0.000 1.506 85 Q HN 0.374 nan 8.270 nan 0.000 0.459 86 D N -0.542 119.711 120.400 -0.245 0.000 2.326 86 D HA 0.278 4.918 4.640 0.000 0.000 0.248 86 D C 0.472 176.698 176.300 -0.124 0.000 1.001 86 D CA -0.870 53.008 54.000 -0.203 0.000 0.961 86 D CB 1.316 42.021 40.800 -0.158 0.000 1.183 86 D HN 0.463 nan 8.370 nan 0.000 0.502 87 L N 0.501 121.653 121.223 -0.118 0.000 2.083 87 L HA -0.080 4.260 4.340 0.000 0.000 0.209 87 L C 2.126 179.042 176.870 0.076 0.000 1.083 87 L CA 1.649 56.480 54.840 -0.015 0.000 0.752 87 L CB -0.557 41.459 42.059 -0.072 0.000 0.899 87 L HN 0.583 nan 8.230 nan 0.000 0.433 88 K N 0.144 120.554 120.400 0.017 0.000 2.009 88 K HA -0.309 4.011 4.320 0.000 0.000 0.210 88 K C 2.305 178.936 176.600 0.052 0.000 1.049 88 K CA 2.223 58.534 56.287 0.040 0.000 0.929 88 K CB -0.191 32.317 32.500 0.014 0.000 0.714 88 K HN 0.305 nan 8.250 nan 0.000 0.440 89 K N -0.216 120.206 120.400 0.036 0.000 2.103 89 K HA -0.182 4.138 4.320 0.000 0.000 0.207 89 K C 2.043 178.701 176.600 0.097 0.000 1.048 89 K CA 1.528 57.841 56.287 0.043 0.000 0.930 89 K CB -0.376 32.131 32.500 0.011 0.000 0.716 89 K HN 0.144 nan 8.250 nan 0.000 0.444 90 F N 0.919 120.850 119.950 -0.032 0.000 2.163 90 F HA -0.012 4.515 4.527 0.000 0.000 0.297 90 F C 1.805 177.623 175.800 0.030 0.000 1.094 90 F CA 1.378 59.380 58.000 0.004 0.000 1.290 90 F CB -0.117 38.890 39.000 0.012 0.000 1.017 90 F HN -0.007 nan 8.300 nan 0.000 0.483 91 M N -0.082 119.527 119.600 0.016 0.000 2.086 91 M HA -0.221 4.259 4.480 0.000 0.000 0.261 91 M C 1.808 178.042 176.300 -0.109 0.000 1.067 91 M CA 1.862 57.111 55.300 -0.084 0.000 1.116 91 M CB -0.683 31.935 32.600 0.030 0.000 1.348 91 M HN 0.002 nan 8.290 nan 0.000 0.407 92 D N 0.784 121.156 120.400 -0.045 0.000 2.116 92 D HA -0.135 4.505 4.640 0.000 0.000 0.193 92 D C 1.933 178.190 176.300 -0.071 0.000 0.998 92 D CA 1.798 55.774 54.000 -0.039 0.000 0.836 92 D CB -0.249 40.548 40.800 -0.006 0.000 0.951 92 D HN 0.358 nan 8.370 nan 0.000 0.449 93 A N -0.157 122.610 122.820 -0.088 0.000 2.125 93 A HA -0.072 4.248 4.320 0.000 0.000 0.219 93 A C 2.044 179.528 177.584 -0.167 0.000 1.156 93 A CA 1.193 53.173 52.037 -0.096 0.000 0.671 93 A CB -0.069 18.898 19.000 -0.055 0.000 0.794 93 A HN 0.110 nan 8.150 nan 0.000 0.459 94 S N -0.928 114.621 115.700 -0.251 0.000 2.572 94 S HA 0.430 4.900 4.470 0.000 0.000 0.228 94 S C 1.765 176.273 174.600 -0.153 0.000 0.963 94 S CA 0.285 58.328 58.200 -0.261 0.000 0.939 94 S CB 0.156 63.099 63.200 -0.428 0.000 0.804 94 S HN 0.721 nan 8.310 nan 0.000 0.480 95 A N 2.207 124.961 122.820 -0.109 0.000 1.884 95 A HA -0.133 4.187 4.320 0.000 0.000 0.219 95 A C 1.859 179.402 177.584 -0.068 0.000 1.197 95 A CA 1.467 53.458 52.037 -0.077 0.000 0.637 95 A CB -0.658 18.309 19.000 -0.056 0.000 0.827 95 A HN 0.489 nan 8.150 nan 0.000 0.450 96 L N -0.988 120.198 121.223 -0.062 0.000 1.960 96 L HA -0.120 4.220 4.340 0.000 0.000 0.209 96 L C 3.011 179.848 176.870 -0.054 0.000 1.090 96 L CA 1.947 56.757 54.840 -0.050 0.000 0.759 96 L CB -1.808 40.227 42.059 -0.040 0.000 0.892 96 L HN 0.604 nan 8.230 nan 0.000 0.436 97 T N -1.258 113.262 114.554 -0.056 0.000 2.792 97 T HA -0.070 4.280 4.350 0.000 0.000 0.268 97 T C 1.150 175.813 174.700 -0.061 0.000 1.059 97 T CA 0.879 62.947 62.100 -0.053 0.000 1.136 97 T CB -1.030 67.806 68.868 -0.052 0.000 0.846 97 T HN 0.739 nan 8.240 nan 0.000 0.489 98 G N 0.787 109.538 108.800 -0.082 0.000 2.806 98 G HA2 -0.136 3.824 3.960 0.000 0.000 0.236 98 G HA3 -0.136 3.824 3.960 0.000 0.000 0.236 98 G C -0.532 174.318 174.900 -0.083 0.000 1.387 98 G CA -0.210 44.842 45.100 -0.079 0.000 0.884 98 G HN 0.836 nan 8.290 nan 0.000 0.560 99 I N 1.514 122.056 120.570 -0.047 0.000 2.433 99 I HA 0.376 4.546 4.170 0.000 0.000 0.292 99 I C -2.010 174.121 176.117 0.023 0.000 1.001 99 I CA -2.067 59.230 61.300 -0.005 0.000 1.119 99 I CB 2.258 40.284 38.000 0.044 0.000 1.289 99 I HN 0.288 nan 8.210 nan 0.000 0.438 100 P HA 0.034 nan 4.420 nan 0.000 0.268 100 P C 0.793 178.111 177.300 0.031 0.000 1.204 100 P CA -0.379 62.734 63.100 0.021 0.000 0.768 100 P CB 0.775 32.483 31.700 0.014 0.000 0.842 101 L N 5.258 126.506 121.223 0.042 0.000 2.043 101 L HA -0.113 4.227 4.340 0.000 0.000 0.212 101 L C -0.772 176.138 176.870 0.066 0.000 1.075 101 L CA 2.654 57.544 54.840 0.083 0.000 0.752 101 L CB -2.207 39.905 42.059 0.087 0.000 0.891 101 L HN 0.360 nan 8.230 nan 0.000 0.432 102 P HA -0.137 nan 4.420 nan 0.000 0.219 102 P C 1.903 179.163 177.300 -0.067 0.000 1.150 102 P CA 0.779 63.855 63.100 -0.040 0.000 0.814 102 P CB 0.048 31.719 31.700 -0.049 0.000 0.787 103 L N -0.603 120.566 121.223 -0.091 0.000 2.027 103 L HA -0.101 4.239 4.340 0.000 0.000 0.206 103 L C 2.254 178.964 176.870 -0.267 0.000 1.074 103 L CA 1.639 56.323 54.840 -0.260 0.000 0.745 103 L CB -1.065 40.838 42.059 -0.259 0.000 0.898 103 L HN -0.167 nan 8.230 nan 0.000 0.433 104 I N -0.513 120.044 120.570 -0.022 0.000 2.151 104 I HA -0.380 3.790 4.170 0.000 0.000 0.243 104 I C 2.556 178.808 176.117 0.225 0.000 1.080 104 I CA 1.753 63.157 61.300 0.173 0.000 1.339 104 I CB -0.516 37.654 38.000 0.284 0.000 1.039 104 I HN 0.299 nan 8.210 nan 0.000 0.409 105 K N 0.359 120.866 120.400 0.178 0.000 2.148 105 K HA -0.181 4.139 4.320 0.000 0.000 0.204 105 K C 2.381 179.092 176.600 0.186 0.000 1.050 105 K CA 1.502 57.886 56.287 0.162 0.000 0.942 105 K CB -0.026 32.333 32.500 -0.234 0.000 0.724 105 K HN 0.164 nan 8.250 nan 0.000 0.446 106 S N -0.260 115.480 115.700 0.067 0.000 2.343 106 S HA -0.159 4.311 4.470 0.000 0.000 0.219 106 S C 1.864 176.616 174.600 0.254 0.000 1.033 106 S CA 1.021 59.279 58.200 0.097 0.000 1.014 106 S CB -0.362 62.826 63.200 -0.021 0.000 0.915 106 S HN 0.330 nan 8.310 nan 0.000 0.435 107 Y N 1.259 121.621 120.300 0.103 0.000 2.114 107 Y HA -0.078 4.472 4.550 0.000 0.000 0.282 107 Y C 2.382 178.321 175.900 0.065 0.000 1.165 107 Y CA 0.761 58.902 58.100 0.068 0.000 1.148 107 Y CB -1.327 37.176 38.460 0.073 0.000 0.972 107 Y HN 0.300 nan 8.280 nan 0.000 0.504 108 L N -0.853 120.543 121.223 0.288 0.000 2.083 108 L HA -0.208 4.132 4.340 0.000 0.000 0.209 108 L C 2.198 179.138 176.870 0.116 0.000 1.083 108 L CA 1.448 56.392 54.840 0.173 0.000 0.752 108 L CB -1.167 40.970 42.059 0.129 0.000 0.899 108 L HN 0.142 nan 8.230 nan 0.000 0.433 109 F N -0.006 119.883 119.950 -0.101 0.000 2.146 109 F HA -0.190 4.337 4.527 0.000 0.000 0.298 109 F C 2.443 178.091 175.800 -0.253 0.000 1.096 109 F CA 1.742 59.447 58.000 -0.492 0.000 1.275 109 F CB -0.237 38.424 39.000 -0.565 0.000 1.008 109 F HN 0.189 nan 8.300 nan 0.000 0.480 110 Q N 0.121 119.868 119.800 -0.089 0.000 2.083 110 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 110 Q C 2.299 178.206 176.000 -0.154 0.000 0.969 110 Q CA 1.731 57.453 55.803 -0.135 0.000 0.838 110 Q CB -0.271 28.470 28.738 0.005 0.000 0.900 110 Q HN 0.444 nan 8.270 nan 0.000 0.436 111 L N 0.109 121.268 121.223 -0.106 0.000 2.083 111 L HA -0.205 4.136 4.340 0.000 0.000 0.209 111 L C 2.090 178.864 176.870 -0.160 0.000 1.083 111 L CA 0.934 55.699 54.840 -0.125 0.000 0.752 111 L CB -0.298 41.709 42.059 -0.087 0.000 0.899 111 L HN 0.271 nan 8.230 nan 0.000 0.433 112 L N -1.148 119.966 121.223 -0.181 0.000 2.240 112 L HA -0.155 4.186 4.340 0.000 0.000 0.211 112 L C 2.590 179.304 176.870 -0.259 0.000 1.106 112 L CA 0.806 55.533 54.840 -0.188 0.000 0.793 112 L CB -0.284 41.676 42.059 -0.166 0.000 0.927 112 L HN 0.306 nan 8.230 nan 0.000 0.446 113 Q N -0.328 119.266 119.800 -0.343 0.000 2.079 113 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 113 Q C 2.283 178.054 176.000 -0.381 0.000 0.974 113 Q CA 1.428 57.048 55.803 -0.305 0.000 0.840 113 Q CB -0.284 28.309 28.738 -0.240 0.000 0.898 113 Q HN 0.587 nan 8.270 nan 0.000 0.430 114 G N 0.709 109.286 108.800 -0.372 0.000 2.418 114 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 114 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 114 G C 1.297 176.016 174.900 -0.302 0.000 1.158 114 G CA 0.527 45.357 45.100 -0.450 0.000 0.771 114 G HN 0.245 nan 8.290 nan 0.000 0.545 115 L N 0.843 121.913 121.223 -0.255 0.000 2.270 115 L HA 0.414 4.754 4.340 0.000 0.000 0.210 115 L C 2.939 179.589 176.870 -0.366 0.000 1.104 115 L CA 1.547 56.193 54.840 -0.324 0.000 0.804 115 L CB -0.369 41.506 42.059 -0.308 0.000 0.937 115 L HN 0.202 nan 8.230 nan 0.000 0.450 116 A N -1.098 121.616 122.820 -0.177 0.000 1.930 116 A HA -0.214 4.106 4.320 0.000 0.000 0.217 116 A C 2.221 179.825 177.584 0.035 0.000 1.175 116 A CA 1.520 53.534 52.037 -0.038 0.000 0.627 116 A CB -1.008 17.989 19.000 -0.005 0.000 0.815 116 A HN 0.473 nan 8.150 nan 0.000 0.443 117 F N 0.248 120.087 119.950 -0.184 0.000 2.134 117 F HA -0.257 4.270 4.527 0.000 0.000 0.299 117 F C 2.528 178.283 175.800 -0.076 0.000 1.097 117 F CA 1.831 59.739 58.000 -0.154 0.000 1.264 117 F CB -0.373 38.393 39.000 -0.390 0.000 1.001 117 F HN 0.313 nan 8.300 nan 0.000 0.479 118 C N -0.028 119.342 119.300 0.117 0.000 2.413 118 C HA -0.224 4.237 4.460 0.000 0.000 0.277 118 C C 2.723 177.904 174.990 0.318 0.000 1.228 118 C CA 1.278 60.408 59.018 0.186 0.000 1.731 118 C CB -1.533 26.314 27.740 0.179 0.000 2.042 118 C HN 0.511 nan 8.230 nan 0.000 0.468 119 H N 0.663 119.878 119.070 0.243 0.000 2.387 119 H HA -0.080 4.476 4.556 0.000 0.000 0.299 119 H C 2.426 177.884 175.328 0.216 0.000 1.099 119 H CA 1.708 57.935 56.048 0.299 0.000 1.315 119 H CB -1.014 28.888 29.762 0.234 0.000 1.380 119 H HN 0.378 nan 8.280 nan 0.000 0.513 120 S N 0.235 116.084 115.700 0.247 0.000 2.493 120 S HA -0.131 4.339 4.470 0.000 0.000 0.243 120 S C 0.533 175.131 174.600 -0.004 0.000 0.991 120 S CA 1.005 59.268 58.200 0.106 0.000 0.957 120 S CB -0.169 63.062 63.200 0.052 0.000 0.756 120 S HN 0.582 nan 8.310 nan 0.000 0.521 121 H N 0.008 119.010 119.070 -0.114 0.000 2.510 121 H HA 0.293 4.850 4.556 0.000 0.000 0.266 121 H C 0.425 175.664 175.328 -0.149 0.000 1.146 121 H CA -0.371 55.585 56.048 -0.154 0.000 0.993 121 H CB 0.009 29.669 29.762 -0.171 0.000 1.727 121 H HN 0.284 nan 8.280 nan 0.000 0.590 122 R N -1.626 118.772 120.500 -0.171 0.000 3.627 122 R HA -0.151 4.190 4.340 0.000 0.000 0.281 122 R C -1.403 174.728 176.300 -0.281 0.000 1.140 122 R CA 0.703 56.336 56.100 -0.778 0.000 0.761 122 R CB -3.236 26.585 30.300 -0.797 0.000 1.181 122 R HN 0.101 nan 8.270 nan 0.000 0.472 123 V N 1.424 121.505 119.914 0.279 0.000 2.384 123 V HA 0.424 4.544 4.120 0.000 0.000 0.287 123 V C 0.703 177.164 176.094 0.612 0.000 1.020 123 V CA -0.800 61.743 62.300 0.406 0.000 0.850 123 V CB 1.617 33.638 31.823 0.330 0.000 0.987 123 V HN 0.277 nan 8.190 nan 0.000 0.436 124 L N 4.132 125.669 121.223 0.524 0.000 2.350 124 L HA 0.417 4.758 4.340 0.000 0.000 0.275 124 L C 1.379 178.447 176.870 0.331 0.000 1.099 124 L CA -0.415 54.658 54.840 0.390 0.000 0.808 124 L CB 0.996 43.202 42.059 0.245 0.000 1.149 124 L HN 0.747 nan 8.230 nan 0.000 0.442 125 H N 3.917 123.106 119.070 0.198 0.000 2.361 125 H HA 0.085 4.641 4.556 0.000 0.000 0.308 125 H C 0.555 175.858 175.328 -0.042 0.000 1.053 125 H CA 0.829 56.880 56.048 0.006 0.000 1.377 125 H CB 0.603 30.286 29.762 -0.132 0.000 1.434 125 H HN 0.581 nan 8.280 nan 0.000 0.548 126 R N 0.407 121.014 120.500 0.178 0.000 3.875 126 R HA -0.186 4.154 4.340 0.000 0.000 0.321 126 R C -0.749 175.574 176.300 0.038 0.000 1.196 126 R CA 1.029 57.165 56.100 0.060 0.000 0.868 126 R CB -1.748 28.542 30.300 -0.017 0.000 1.333 126 R HN 0.338 nan 8.270 nan 0.000 0.522 127 D N 0.141 120.669 120.400 0.213 0.000 3.216 127 D HA 0.193 4.833 4.640 0.000 0.000 0.348 127 D C -0.802 175.575 176.300 0.129 0.000 1.407 127 D CA -0.237 53.810 54.000 0.079 0.000 0.744 127 D CB 0.307 41.056 40.800 -0.085 0.000 1.264 127 D HN 0.140 nan 8.370 nan 0.000 0.543 128 L N 2.271 123.507 121.223 0.022 0.000 2.295 128 L HA 0.357 4.697 4.340 0.000 0.000 0.288 128 L C 0.356 177.026 176.870 -0.333 0.000 1.079 128 L CA 0.029 54.732 54.840 -0.229 0.000 0.830 128 L CB 0.296 42.190 42.059 -0.275 0.000 1.200 128 L HN 0.065 nan 8.230 nan 0.000 0.438 129 K N 2.451 122.600 120.400 -0.418 0.000 2.482 129 K HA 0.564 4.884 4.320 0.000 0.000 0.257 129 K C -2.625 173.722 176.600 -0.421 0.000 0.969 129 K CA -1.874 53.974 56.287 -0.731 0.000 0.842 129 K CB 1.890 33.951 32.500 -0.732 0.000 1.359 129 K HN -0.149 nan 8.250 nan 0.000 0.441 130 P HA -0.203 nan 4.420 nan 0.000 0.217 130 P C 0.599 177.812 177.300 -0.145 0.000 1.148 130 P CA 1.363 64.368 63.100 -0.159 0.000 0.834 130 P CB 0.150 31.829 31.700 -0.035 0.000 0.783 131 Q N -1.450 118.261 119.800 -0.149 0.000 2.436 131 Q HA -0.028 4.312 4.340 0.000 0.000 0.209 131 Q C 0.932 176.843 176.000 -0.149 0.000 0.965 131 Q CA 0.902 56.629 55.803 -0.126 0.000 0.910 131 Q CB -0.682 27.990 28.738 -0.110 0.000 0.980 131 Q HN 0.286 nan 8.270 nan 0.000 0.491 132 N N -0.745 117.851 118.700 -0.174 0.000 2.204 132 N HA 0.168 4.908 4.740 0.000 0.000 0.219 132 N C -0.858 174.538 175.510 -0.190 0.000 1.151 132 N CA 0.086 53.035 53.050 -0.167 0.000 0.867 132 N CB 0.876 39.280 38.487 -0.138 0.000 1.043 132 N HN 0.178 nan 8.380 nan 0.000 0.516 133 L N 1.508 122.609 121.223 -0.203 0.000 2.287 133 L HA 0.493 4.833 4.340 0.000 0.000 0.287 133 L C -0.326 176.403 176.870 -0.236 0.000 1.022 133 L CA -0.461 54.247 54.840 -0.220 0.000 0.814 133 L CB 1.547 43.472 42.059 -0.225 0.000 1.217 133 L HN -0.227 nan 8.230 nan 0.000 0.420 134 L N 5.089 126.170 121.223 -0.236 0.000 2.334 134 L HA 0.675 5.015 4.340 0.000 0.000 0.272 134 L C -0.220 176.471 176.870 -0.298 0.000 1.020 134 L CA -0.833 53.849 54.840 -0.263 0.000 0.812 134 L CB 2.151 44.069 42.059 -0.236 0.000 1.264 134 L HN 0.575 nan 8.230 nan 0.000 0.439 135 I N -0.517 119.850 120.570 -0.339 0.000 2.828 135 I HA 0.598 4.768 4.170 0.000 0.000 0.302 135 I C -1.019 175.042 176.117 -0.092 0.000 1.101 135 I CA -0.731 60.391 61.300 -0.297 0.000 1.031 135 I CB 2.244 39.984 38.000 -0.434 0.000 1.231 135 I HN 0.621 nan 8.210 nan 0.000 0.427 136 N N 1.205 119.953 118.700 0.079 0.000 2.592 136 N HA 0.309 5.050 4.740 0.000 0.000 0.292 136 N C 0.421 175.984 175.510 0.088 0.000 1.260 136 N CA -0.249 52.930 53.050 0.216 0.000 0.910 136 N CB 0.768 39.286 38.487 0.053 0.000 1.257 136 N HN 0.724 nan 8.380 nan 0.000 0.569 137 T N -3.672 110.709 114.554 -0.289 0.000 3.439 137 T HA 0.181 4.531 4.350 0.000 0.000 0.251 137 T C -0.089 174.550 174.700 -0.102 0.000 1.108 137 T CA 0.300 62.201 62.100 -0.333 0.000 0.982 137 T CB -0.821 67.830 68.868 -0.362 0.000 1.024 137 T HN 0.674 nan 8.240 nan 0.000 0.573 138 E N -0.378 119.804 120.200 -0.030 0.000 2.789 138 E HA 0.375 4.725 4.350 0.000 0.000 0.217 138 E C 1.165 177.782 176.600 0.027 0.000 0.970 138 E CA -0.115 56.283 56.400 -0.004 0.000 1.201 138 E CB 0.769 30.464 29.700 -0.008 0.000 1.069 138 E HN 0.485 nan 8.360 nan 0.000 0.499 139 G N 1.355 110.194 108.800 0.065 0.000 2.176 139 G HA2 -0.264 3.696 3.960 0.000 0.000 0.232 139 G HA3 -0.264 3.696 3.960 0.000 0.000 0.232 139 G C 0.326 175.343 174.900 0.194 0.000 0.986 139 G CA -0.069 45.102 45.100 0.119 0.000 0.643 139 G HN 0.425 nan 8.290 nan 0.000 0.522 140 A N -0.028 122.858 122.820 0.110 0.000 2.310 140 A HA 0.842 5.162 4.320 0.000 0.000 0.299 140 A C 0.038 177.604 177.584 -0.029 0.000 1.147 140 A CA -0.192 51.879 52.037 0.058 0.000 0.818 140 A CB 0.974 19.980 19.000 0.010 0.000 1.096 140 A HN 1.128 nan 8.150 nan 0.000 0.495 141 I N 0.689 121.207 120.570 -0.088 0.000 2.892 141 I HA 0.627 4.797 4.170 0.000 0.000 0.306 141 I C -0.844 175.177 176.117 -0.161 0.000 1.078 141 I CA -0.835 60.309 61.300 -0.261 0.000 1.032 141 I CB 2.086 39.777 38.000 -0.514 0.000 1.229 141 I HN 0.738 nan 8.210 nan 0.000 0.435 142 K N 5.873 126.167 120.400 -0.177 0.000 2.523 142 K HA 0.491 4.811 4.320 0.000 0.000 0.257 142 K C -1.526 175.008 176.600 -0.110 0.000 0.932 142 K CA -0.680 55.542 56.287 -0.108 0.000 0.812 142 K CB 2.472 34.928 32.500 -0.073 0.000 1.326 142 K HN 0.465 nan 8.250 nan 0.000 0.433 143 L N 2.541 123.729 121.223 -0.058 0.000 2.410 143 L HA 0.426 4.766 4.340 0.000 0.000 0.273 143 L C 0.184 177.123 176.870 0.114 0.000 1.144 143 L CA -0.027 54.781 54.840 -0.053 0.000 0.863 143 L CB 0.658 42.725 42.059 0.014 0.000 1.140 143 L HN 0.747 nan 8.230 nan 0.000 0.463 144 A N 2.383 125.205 122.820 0.003 0.000 2.483 144 A HA 0.551 4.871 4.320 0.000 0.000 0.286 144 A C -0.629 176.962 177.584 0.012 0.000 1.207 144 A CA -0.467 51.608 52.037 0.064 0.000 0.764 144 A CB 1.241 20.187 19.000 -0.091 0.000 1.341 144 A HN 0.724 nan 8.150 nan 0.000 0.428 145 D N -1.421 118.990 120.400 0.017 0.000 3.763 145 D HA -0.152 4.488 4.640 0.000 0.000 0.232 145 D C -0.814 175.398 176.300 -0.145 0.000 1.108 145 D CA 0.743 54.722 54.000 -0.036 0.000 1.117 145 D CB -0.878 39.859 40.800 -0.106 0.000 0.846 145 D HN 0.439 nan 8.370 nan 0.000 0.405 146 F N 0.727 120.647 119.950 -0.050 0.000 2.668 146 F HA 0.326 4.853 4.527 0.000 0.000 0.297 146 F C 2.157 177.906 175.800 -0.086 0.000 1.124 146 F CA 0.219 58.153 58.000 -0.111 0.000 1.353 146 F CB 0.647 39.653 39.000 0.009 0.000 0.992 146 F HN 0.382 nan 8.300 nan 0.000 0.524 147 G N -0.096 108.724 108.800 0.033 0.000 2.422 147 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 147 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 147 G C 1.485 176.378 174.900 -0.012 0.000 1.146 147 G CA 0.627 45.755 45.100 0.047 0.000 0.769 147 G HN 0.261 nan 8.290 nan 0.000 0.547 148 L N 1.068 122.220 121.223 -0.118 0.000 2.591 148 L HA 0.464 4.804 4.340 0.000 0.000 0.228 148 L C 1.871 178.690 176.870 -0.084 0.000 1.133 148 L CA -0.174 54.604 54.840 -0.103 0.000 0.880 148 L CB -0.346 41.630 42.059 -0.138 0.000 1.033 148 L HN 0.236 nan 8.230 nan 0.000 0.450 149 A N 0.485 123.255 122.820 -0.083 0.000 2.406 149 A HA 0.473 4.793 4.320 0.000 0.000 0.243 149 A C 0.403 178.032 177.584 0.074 0.000 1.082 149 A CA -0.070 51.980 52.037 0.020 0.000 0.786 149 A CB 0.159 19.282 19.000 0.204 0.000 1.029 149 A HN 0.398 nan 8.150 nan 0.000 0.495 150 R N 0.129 120.690 120.500 0.101 0.000 2.604 150 R HA 0.602 4.942 4.340 0.000 0.000 0.270 150 R C -0.795 175.552 176.300 0.078 0.000 1.052 150 R CA 0.134 56.259 56.100 0.043 0.000 0.902 150 R CB 1.095 31.355 30.300 -0.067 0.000 1.233 150 R HN 1.170 nan 8.270 nan 0.000 0.455 151 A N 4.230 127.070 122.820 0.033 0.000 2.451 151 A HA 0.438 4.758 4.320 0.000 0.000 0.266 151 A C -0.354 177.220 177.584 -0.017 0.000 1.119 151 A CA -0.356 51.690 52.037 0.015 0.000 0.786 151 A CB -0.569 18.422 19.000 -0.015 0.000 1.061 151 A HN 0.587 nan 8.150 nan 0.000 0.503 152 F N 1.908 121.815 119.950 -0.071 0.000 2.457 152 F HA 0.837 5.364 4.527 0.000 0.000 0.330 152 F C 0.624 176.480 175.800 0.092 0.000 1.069 152 F CA -0.844 57.138 58.000 -0.030 0.000 1.009 152 F CB 0.486 39.523 39.000 0.062 0.000 1.276 152 F HN 0.600 nan 8.300 nan 0.000 0.492 153 G N -0.333 108.697 108.800 0.383 0.000 2.613 153 G HA2 0.575 4.535 3.960 0.000 0.000 0.303 153 G HA3 0.575 4.535 3.960 0.000 0.000 0.303 153 G C -1.752 173.271 174.900 0.204 0.000 1.312 153 G CA -0.996 44.205 45.100 0.168 0.000 1.036 153 G HN 0.697 nan 8.290 nan 0.000 0.513 154 V N 2.309 122.273 119.914 0.084 0.000 2.445 154 V HA 0.354 4.474 4.120 0.000 0.000 0.283 154 V C -1.917 174.189 176.094 0.021 0.000 1.014 154 V CA -0.943 61.403 62.300 0.078 0.000 0.852 154 V CB 1.123 32.967 31.823 0.034 0.000 1.021 154 V HN 0.798 nan 8.190 nan 0.000 0.435 155 P HA 0.428 nan 4.420 nan 0.000 0.297 155 P C -0.170 177.079 177.300 -0.084 0.000 1.319 155 P CA -0.312 62.764 63.100 -0.039 0.000 0.810 155 P CB 1.835 33.458 31.700 -0.128 0.000 0.947 156 V N 2.855 122.772 119.914 0.006 0.000 2.780 156 V HA -0.107 4.013 4.120 0.000 0.000 0.301 156 V C 1.115 176.963 176.094 -0.410 0.000 1.168 156 V CA 0.219 62.486 62.300 -0.055 0.000 1.305 156 V CB -0.512 31.290 31.823 -0.034 0.000 0.858 156 V HN 0.881 nan 8.190 nan 0.000 0.502 157 R N 3.871 124.098 120.500 -0.455 0.000 2.271 157 R HA 0.467 4.807 4.340 0.000 0.000 0.175 157 R C 0.044 176.156 176.300 -0.313 0.000 1.055 157 R CA -0.324 55.612 56.100 -0.273 0.000 1.336 157 R CB -0.345 29.896 30.300 -0.098 0.000 1.733 157 R HN 0.607 nan 8.270 nan 0.000 0.565 158 T N 1.130 115.569 114.554 -0.191 0.000 2.728 158 T HA 0.359 4.709 4.350 0.000 0.000 0.296 158 T C -1.180 173.378 174.700 -0.236 0.000 0.940 158 T CA -0.187 61.774 62.100 -0.232 0.000 1.013 158 T CB 0.138 68.941 68.868 -0.109 0.000 0.912 158 T HN 0.202 nan 8.240 nan 0.000 0.484 162 E N 3.155 123.200 120.200 -0.258 0.000 1.943 162 E HA 0.270 4.620 4.350 0.000 0.000 0.254 162 E C -1.104 175.375 176.600 -0.202 0.000 1.239 162 E CA 0.238 56.454 56.400 -0.306 0.000 1.027 162 E CB -0.444 29.201 29.700 -0.093 0.000 1.087 162 E HN 0.235 nan 8.360 nan 0.000 0.437 163 V N 4.202 123.958 119.914 -0.264 0.000 2.789 163 V HA 0.474 4.594 4.120 0.000 0.000 0.311 163 V C -0.934 175.059 176.094 -0.169 0.000 1.073 163 V CA -0.721 61.470 62.300 -0.181 0.000 0.921 163 V CB 2.118 33.825 31.823 -0.192 0.000 1.009 163 V HN 0.457 nan 8.190 nan 0.000 0.426 164 V N 3.308 123.161 119.914 -0.101 0.000 3.368 164 V HA -0.161 3.959 4.120 0.000 0.000 0.484 164 V C 0.203 176.292 176.094 -0.007 0.000 0.682 164 V CA 0.317 62.596 62.300 -0.035 0.000 2.029 164 V CB -1.056 30.760 31.823 -0.011 0.000 2.476 164 V HN 1.060 nan 8.190 nan 0.000 0.502 165 T N 5.835 120.411 114.554 0.037 0.000 2.908 165 T HA 0.153 4.503 4.350 0.000 0.000 0.301 165 T C 1.116 175.885 174.700 0.116 0.000 1.019 165 T CA 0.632 62.757 62.100 0.042 0.000 1.152 165 T CB 0.645 69.555 68.868 0.071 0.000 0.966 165 T HN 0.925 nan 8.240 nan 0.000 0.540 166 L N 3.722 124.966 121.223 0.034 0.000 2.129 166 L HA -0.087 4.253 4.340 0.000 0.000 0.212 166 L C 1.691 178.705 176.870 0.240 0.000 1.087 166 L CA 1.846 56.739 54.840 0.088 0.000 0.757 166 L CB -0.481 41.609 42.059 0.051 0.000 0.896 166 L HN 0.725 nan 8.230 nan 0.000 0.434 167 W N -1.057 120.230 121.300 -0.022 0.000 2.467 167 W HA -0.078 4.582 4.660 0.000 0.000 0.275 167 W C 1.607 177.965 176.519 -0.269 0.000 1.239 167 W CA 0.644 57.865 57.345 -0.207 0.000 1.266 167 W CB -0.837 28.361 29.460 -0.437 0.000 1.112 167 W HN 0.237 nan 8.180 nan 0.000 0.576 168 Y N -0.752 119.783 120.300 0.393 0.000 2.607 168 Y HA 0.280 4.830 4.550 0.000 0.000 0.266 168 Y C 1.106 177.239 175.900 0.389 0.000 1.178 168 Y CA -0.566 57.761 58.100 0.379 0.000 1.226 168 Y CB -0.348 38.256 38.460 0.239 0.000 1.144 168 Y HN -0.364 nan 8.280 nan 0.000 0.528 169 R N 1.657 122.358 120.500 0.334 0.000 2.390 169 R HA 0.597 4.937 4.340 0.000 0.000 0.291 169 R C 0.030 176.179 176.300 -0.251 0.000 1.070 169 R CA -0.285 55.860 56.100 0.075 0.000 1.014 169 R CB 0.546 30.846 30.300 -0.001 0.000 1.007 169 R HN 0.240 nan 8.270 nan 0.000 0.466 170 A N 6.061 128.582 122.820 -0.498 0.000 2.425 170 A HA 0.257 4.578 4.320 0.000 0.000 0.249 170 A C -1.579 175.585 177.584 -0.699 0.000 1.084 170 A CA -1.422 49.969 52.037 -1.077 0.000 0.781 170 A CB 0.296 18.953 19.000 -0.571 0.000 1.019 170 A HN 0.734 nan 8.150 nan 0.000 0.490 171 P HA -0.267 nan 4.420 nan 0.000 0.217 171 P C 1.062 178.387 177.300 0.040 0.000 1.148 171 P CA 1.803 64.745 63.100 -0.263 0.000 0.828 171 P CB 0.030 31.687 31.700 -0.072 0.000 0.783 172 E N 0.874 121.097 120.200 0.039 0.000 2.012 172 E HA -0.186 4.165 4.350 0.000 0.000 0.197 172 E C 2.194 178.877 176.600 0.138 0.000 1.007 172 E CA 1.228 57.752 56.400 0.206 0.000 0.816 172 E CB -1.338 28.490 29.700 0.214 0.000 0.762 172 E HN 0.220 nan 8.360 nan 0.000 0.451 173 I N 0.964 121.564 120.570 0.050 0.000 2.423 173 I HA -0.236 3.934 4.170 0.000 0.000 0.254 173 I C 2.609 178.806 176.117 0.133 0.000 1.151 173 I CA 0.868 62.219 61.300 0.084 0.000 1.421 173 I CB -0.184 37.771 38.000 -0.076 0.000 1.079 173 I HN 0.115 nan 8.210 nan 0.000 0.431 174 L N -0.222 121.031 121.223 0.050 0.000 2.131 174 L HA -0.083 4.257 4.340 0.000 0.000 0.206 174 L C 2.142 179.077 176.870 0.108 0.000 1.087 174 L CA 0.831 55.702 54.840 0.052 0.000 0.767 174 L CB -0.103 41.930 42.059 -0.044 0.000 0.917 174 L HN 0.226 nan 8.230 nan 0.000 0.441 175 L N -0.170 121.140 121.223 0.145 0.000 2.610 175 L HA 0.076 4.417 4.340 0.000 0.000 0.232 175 L C 1.114 178.056 176.870 0.120 0.000 1.149 175 L CA 0.444 55.389 54.840 0.175 0.000 0.872 175 L CB -0.666 41.528 42.059 0.224 0.000 0.992 175 L HN 0.474 nan 8.230 nan 0.000 0.447 176 G N -0.151 108.723 108.800 0.123 0.000 2.272 176 G HA2 -0.277 3.683 3.960 0.000 0.000 0.280 176 G HA3 -0.277 3.683 3.960 0.000 0.000 0.280 176 G C 0.283 175.196 174.900 0.023 0.000 1.067 176 G CA 0.020 45.149 45.100 0.047 0.000 0.902 176 G HN 0.324 nan 8.290 nan 0.000 0.500 177 C N -0.295 119.059 119.300 0.090 0.000 2.705 177 C HA 0.442 4.903 4.460 0.000 0.000 0.382 177 C C 2.286 177.280 174.990 0.006 0.000 1.322 177 C CA 0.634 59.690 59.018 0.063 0.000 2.290 177 C CB 0.717 28.544 27.740 0.145 0.000 2.650 177 C HN 0.772 nan 8.230 nan 0.000 0.695 178 K N 0.413 120.742 120.400 -0.118 0.000 2.284 178 K HA 0.083 4.403 4.320 0.000 0.000 0.198 178 K C -0.653 175.701 176.600 -0.410 0.000 1.048 178 K CA 0.901 56.993 56.287 -0.326 0.000 0.987 178 K CB 0.088 32.263 32.500 -0.543 0.000 0.800 178 K HN 0.638 nan 8.250 nan 0.000 0.486 179 Y N 0.826 121.115 120.300 -0.019 0.000 2.425 179 Y HA 0.358 4.909 4.550 0.000 0.000 0.344 179 Y C -0.668 175.230 175.900 -0.003 0.000 0.969 179 Y CA -1.812 56.221 58.100 -0.113 0.000 1.052 179 Y CB 1.495 39.889 38.460 -0.110 0.000 1.215 179 Y HN 0.076 nan 8.280 nan 0.000 0.451 180 Y N -0.459 119.943 120.300 0.170 0.000 2.609 180 Y HA 0.899 5.449 4.550 0.000 0.000 0.342 180 Y C -0.361 175.569 175.900 0.050 0.000 1.058 180 Y CA -1.211 56.955 58.100 0.109 0.000 1.055 180 Y CB 1.731 40.253 38.460 0.103 0.000 1.292 180 Y HN 0.564 nan 8.280 nan 0.000 0.476 181 S N -1.076 114.752 115.700 0.213 0.000 3.003 181 S HA 0.233 4.703 4.470 0.000 0.000 0.313 181 S C 0.826 175.327 174.600 -0.165 0.000 1.230 181 S CA -0.124 58.017 58.200 -0.098 0.000 0.977 181 S CB 0.427 63.494 63.200 -0.222 0.000 1.340 181 S HN 1.361 nan 8.310 nan 0.000 0.608 182 T N -0.077 114.208 114.554 -0.449 0.000 2.751 182 T HA -0.183 4.167 4.350 0.000 0.000 0.268 182 T C 2.038 176.626 174.700 -0.187 0.000 1.045 182 T CA 2.325 64.075 62.100 -0.583 0.000 1.142 182 T CB -1.496 66.939 68.868 -0.722 0.000 0.851 182 T HN 1.285 nan 8.240 nan 0.000 0.474 183 A N 1.958 124.753 122.820 -0.042 0.000 1.908 183 A HA 0.002 4.322 4.320 0.000 0.000 0.218 183 A C 2.801 180.473 177.584 0.147 0.000 1.181 183 A CA 2.247 54.332 52.037 0.079 0.000 0.627 183 A CB -1.282 17.774 19.000 0.092 0.000 0.818 183 A HN 1.098 nan 8.150 nan 0.000 0.445 184 V N -2.042 117.943 119.914 0.118 0.000 2.688 184 V HA -0.231 3.889 4.120 0.000 0.000 0.256 184 V C 1.576 177.785 176.094 0.191 0.000 1.084 184 V CA 2.519 64.889 62.300 0.117 0.000 1.103 184 V CB -0.786 31.030 31.823 -0.012 0.000 0.688 184 V HN 0.422 nan 8.190 nan 0.000 0.480 185 D N 0.400 120.917 120.400 0.195 0.000 2.162 185 D HA 0.016 4.656 4.640 0.000 0.000 0.203 185 D C 2.226 178.673 176.300 0.245 0.000 0.967 185 D CA 1.191 55.334 54.000 0.239 0.000 0.840 185 D CB -0.017 41.000 40.800 0.362 0.000 0.972 185 D HN 0.415 nan 8.370 nan 0.000 0.482 186 I N 0.827 121.551 120.570 0.258 0.000 2.226 186 I HA -0.233 3.937 4.170 0.000 0.000 0.245 186 I C 2.384 178.647 176.117 0.243 0.000 1.100 186 I CA 0.801 62.235 61.300 0.224 0.000 1.374 186 I CB -1.075 37.047 38.000 0.204 0.000 1.057 186 I HN 0.286 nan 8.210 nan 0.000 0.413 187 W N 2.218 123.585 121.300 0.111 0.000 2.333 187 W HA -0.252 4.408 4.660 0.000 0.000 0.316 187 W C 2.588 179.205 176.519 0.162 0.000 1.215 187 W CA 2.041 59.459 57.345 0.122 0.000 1.278 187 W CB -0.502 29.017 29.460 0.098 0.000 1.154 187 W HN 0.106 nan 8.180 nan 0.000 0.486 188 S N 1.498 117.450 115.700 0.420 0.000 2.365 188 S HA -0.241 4.229 4.470 0.000 0.000 0.225 188 S C 2.010 176.719 174.600 0.181 0.000 1.039 188 S CA 1.677 60.083 58.200 0.343 0.000 1.033 188 S CB -0.953 62.401 63.200 0.256 0.000 0.887 188 S HN 0.285 nan 8.310 nan 0.000 0.447 189 L N 0.920 122.216 121.223 0.121 0.000 2.079 189 L HA -0.135 4.206 4.340 0.000 0.000 0.210 189 L C 2.682 179.611 176.870 0.098 0.000 1.081 189 L CA 1.444 56.333 54.840 0.081 0.000 0.752 189 L CB -1.313 40.785 42.059 0.065 0.000 0.896 189 L HN 0.472 nan 8.230 nan 0.000 0.433 190 G N -0.609 108.214 108.800 0.039 0.000 2.459 190 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 190 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 190 G C 1.635 176.490 174.900 -0.076 0.000 1.183 190 G CA 1.036 46.123 45.100 -0.021 0.000 0.776 190 G HN 0.456 nan 8.290 nan 0.000 0.552 191 C N 0.319 119.527 119.300 -0.152 0.000 2.413 191 C HA -0.019 4.441 4.460 0.000 0.000 0.276 191 C C 2.846 177.855 174.990 0.033 0.000 1.248 191 C CA 0.620 59.559 59.018 -0.132 0.000 1.742 191 C CB -1.143 26.611 27.740 0.023 0.000 2.017 191 C HN 0.468 nan 8.230 nan 0.000 0.481 192 I N 0.095 120.766 120.570 0.168 0.000 2.142 192 I HA -0.199 3.971 4.170 0.000 0.000 0.240 192 I C 2.467 178.697 176.117 0.189 0.000 1.078 192 I CA 1.514 62.919 61.300 0.175 0.000 1.343 192 I CB -0.625 37.436 38.000 0.102 0.000 1.046 192 I HN 0.212 nan 8.210 nan 0.000 0.405 193 F N 2.144 122.093 119.950 -0.003 0.000 2.063 193 F HA -0.377 4.150 4.527 0.000 0.000 0.298 193 F C 2.458 178.217 175.800 -0.068 0.000 1.105 193 F CA 1.636 59.631 58.000 -0.009 0.000 1.215 193 F CB -1.054 37.923 39.000 -0.038 0.000 0.972 193 F HN 0.093 nan 8.300 nan 0.000 0.483 194 A N -0.434 122.260 122.820 -0.211 0.000 1.933 194 A HA -0.240 4.080 4.320 0.000 0.000 0.218 194 A C 2.278 179.701 177.584 -0.267 0.000 1.175 194 A CA 1.718 53.498 52.037 -0.429 0.000 0.628 194 A CB -1.011 17.702 19.000 -0.479 0.000 0.814 194 A HN 0.589 nan 8.150 nan 0.000 0.444 195 E N -0.649 119.472 120.200 -0.132 0.000 2.077 195 E HA -0.183 4.167 4.350 0.000 0.000 0.193 195 E C 2.077 178.668 176.600 -0.016 0.000 0.989 195 E CA 1.330 57.688 56.400 -0.070 0.000 0.800 195 E CB -0.194 29.528 29.700 0.036 0.000 0.746 195 E HN 0.664 nan 8.360 nan 0.000 0.452 196 M N -0.054 119.585 119.600 0.065 0.000 2.080 196 M HA -0.190 4.291 4.480 0.000 0.000 0.260 196 M C 2.345 178.675 176.300 0.050 0.000 1.068 196 M CA 1.159 56.532 55.300 0.121 0.000 1.109 196 M CB -0.213 32.540 32.600 0.254 0.000 1.342 196 M HN 0.091 nan 8.290 nan 0.000 0.405 197 V N 0.375 120.278 119.914 -0.020 0.000 2.255 197 V HA -0.274 3.846 4.120 0.000 0.000 0.247 197 V C 2.459 178.491 176.094 -0.104 0.000 1.051 197 V CA 2.523 64.770 62.300 -0.087 0.000 1.018 197 V CB -1.213 30.464 31.823 -0.244 0.000 0.641 197 V HN 0.662 nan 8.190 nan 0.000 0.445 198 T N -3.503 110.965 114.554 -0.143 0.000 3.044 198 T HA 0.233 4.583 4.350 0.000 0.000 0.250 198 T C 0.570 175.207 174.700 -0.106 0.000 1.081 198 T CA -0.318 61.700 62.100 -0.137 0.000 1.040 198 T CB 0.030 68.789 68.868 -0.183 0.000 0.962 198 T HN 0.454 nan 8.240 nan 0.000 0.506 199 R N 1.722 122.173 120.500 -0.081 0.000 1.171 199 R HA -0.163 4.177 4.340 0.000 0.000 0.411 199 R C -0.475 175.774 176.300 -0.085 0.000 1.357 199 R CA 0.899 56.965 56.100 -0.058 0.000 1.374 199 R CB -0.739 29.526 30.300 -0.058 0.000 3.782 199 R HN 0.965 nan 8.270 nan 0.000 0.482 200 R N -0.069 120.389 120.500 -0.071 0.000 1.006 200 R HA 0.006 4.346 4.340 0.000 0.000 0.432 200 R C -1.286 174.907 176.300 -0.179 0.000 1.343 200 R CA 0.205 56.240 56.100 -0.108 0.000 0.824 200 R CB -1.059 29.165 30.300 -0.126 0.000 2.802 200 R HN 1.217 nan 8.270 nan 0.000 0.525 201 A N 3.624 126.312 122.820 -0.220 0.000 2.540 201 A HA 0.209 4.529 4.320 0.000 0.000 0.239 201 A C 1.364 178.657 177.584 -0.485 0.000 1.061 201 A CA 0.226 52.052 52.037 -0.351 0.000 0.758 201 A CB 0.441 19.111 19.000 -0.549 0.000 0.991 201 A HN 0.795 nan 8.150 nan 0.000 0.502 202 L N 2.073 122.955 121.223 -0.568 0.000 2.131 202 L HA 0.107 4.447 4.340 0.000 0.000 0.210 202 L C -0.176 176.100 176.870 -0.990 0.000 1.092 202 L CA 1.825 56.148 54.840 -0.862 0.000 0.759 202 L CB -0.385 40.986 42.059 -1.145 0.000 0.903 202 L HN 0.584 nan 8.230 nan 0.000 0.435 203 F N -0.150 119.535 119.950 -0.441 0.000 2.971 203 F HA 0.380 4.907 4.527 0.000 0.000 0.373 203 F C -2.333 173.043 175.800 -0.708 0.000 1.288 203 F CA -2.421 55.328 58.000 -0.419 0.000 1.204 203 F CB 0.374 39.241 39.000 -0.223 0.000 1.852 203 F HN -0.078 nan 8.300 nan 0.000 0.624 204 P HA 0.218 nan 4.420 nan 0.000 0.209 204 P C 0.740 177.664 177.300 -0.626 0.000 1.843 204 P CA 0.048 62.228 63.100 -1.532 0.000 0.985 204 P CB 0.492 31.473 31.700 -1.198 0.000 1.904 205 G N 1.217 109.873 108.800 -0.240 0.000 2.491 205 G HA2 0.118 4.079 3.960 0.000 0.000 0.242 205 G HA3 0.118 4.079 3.960 0.000 0.000 0.242 205 G C 0.077 175.129 174.900 0.253 0.000 1.266 205 G CA -0.405 44.724 45.100 0.048 0.000 0.844 205 G HN 0.219 nan 8.290 nan 0.000 0.571 206 D N -1.409 119.065 120.400 0.123 0.000 2.368 206 D HA 0.278 4.918 4.640 0.000 0.000 0.218 206 D C 0.665 177.000 176.300 0.057 0.000 1.112 206 D CA 0.252 54.326 54.000 0.123 0.000 0.834 206 D CB 0.447 41.301 40.800 0.089 0.000 0.953 206 D HN 0.532 nan 8.370 nan 0.000 0.505 207 S N -1.686 114.034 115.700 0.033 0.000 2.622 207 S HA 0.133 4.603 4.470 0.000 0.000 0.275 207 S C 0.250 174.822 174.600 -0.047 0.000 1.112 207 S CA -0.940 57.254 58.200 -0.010 0.000 0.837 207 S CB 0.959 64.142 63.200 -0.028 0.000 1.082 207 S HN -0.124 nan 8.310 nan 0.000 0.456 208 E N -0.000 120.166 120.200 -0.056 0.000 2.097 208 E HA -0.176 4.174 4.350 0.000 0.000 0.196 208 E C 1.595 178.086 176.600 -0.181 0.000 1.000 208 E CA 1.773 58.123 56.400 -0.084 0.000 0.804 208 E CB -0.228 29.444 29.700 -0.046 0.000 0.740 208 E HN 0.581 nan 8.360 nan 0.000 0.454 209 I N 1.110 121.544 120.570 -0.227 0.000 2.286 209 I HA -0.206 3.964 4.170 0.000 0.000 0.245 209 I C 1.916 177.681 176.117 -0.587 0.000 1.104 209 I CA 1.430 62.461 61.300 -0.448 0.000 1.397 209 I CB -0.018 37.754 38.000 -0.380 0.000 1.072 209 I HN -0.033 nan 8.210 nan 0.000 0.417 210 D N -0.443 119.767 120.400 -0.318 0.000 2.144 210 D HA -0.276 4.365 4.640 0.000 0.000 0.199 210 D C 2.137 178.304 176.300 -0.222 0.000 0.984 210 D CA 1.195 55.068 54.000 -0.212 0.000 0.834 210 D CB -0.079 40.669 40.800 -0.087 0.000 0.955 210 D HN 0.296 nan 8.370 nan 0.000 0.465 211 Q N 0.107 119.786 119.800 -0.202 0.000 2.045 211 Q HA -0.129 4.211 4.340 0.000 0.000 0.206 211 Q C 2.253 178.039 176.000 -0.358 0.000 0.991 211 Q CA 1.421 57.105 55.803 -0.198 0.000 0.851 211 Q CB -0.615 28.049 28.738 -0.125 0.000 0.911 211 Q HN 0.415 nan 8.270 nan 0.000 0.418 212 L N -0.846 120.085 121.223 -0.486 0.000 2.017 212 L HA -0.161 4.179 4.340 0.000 0.000 0.208 212 L C 2.064 178.382 176.870 -0.921 0.000 1.073 212 L CA 1.106 55.486 54.840 -0.768 0.000 0.745 212 L CB -0.446 41.126 42.059 -0.813 0.000 0.894 212 L HN 0.293 nan 8.230 nan 0.000 0.432 213 F N 0.145 119.692 119.950 -0.672 0.000 2.333 213 F HA -0.139 4.388 4.527 0.000 0.000 0.300 213 F C 2.638 178.118 175.800 -0.533 0.000 1.083 213 F CA 0.858 58.557 58.000 -0.502 0.000 1.395 213 F CB -0.882 37.990 39.000 -0.213 0.000 1.056 213 F HN 0.065 nan 8.300 nan 0.000 0.529 214 R N -0.185 120.153 120.500 -0.269 0.000 2.119 214 R HA 0.005 4.345 4.340 0.000 0.000 0.222 214 R C 2.229 178.391 176.300 -0.232 0.000 1.088 214 R CA 0.846 56.812 56.100 -0.222 0.000 0.984 214 R CB -0.193 30.023 30.300 -0.140 0.000 0.884 214 R HN 0.259 nan 8.270 nan 0.000 0.447 215 I N 0.108 120.408 120.570 -0.449 0.000 2.286 215 I HA -0.221 3.949 4.170 0.000 0.000 0.245 215 I C 1.601 177.761 176.117 0.072 0.000 1.104 215 I CA 1.058 62.074 61.300 -0.473 0.000 1.397 215 I CB -0.216 37.477 38.000 -0.511 0.000 1.072 215 I HN 0.024 nan 8.210 nan 0.000 0.417 216 F N 1.785 121.772 119.950 0.061 0.000 2.084 216 F HA -0.155 4.372 4.527 0.000 0.000 0.296 216 F C 2.659 178.501 175.800 0.070 0.000 1.111 216 F CA 1.205 59.322 58.000 0.195 0.000 1.224 216 F CB -1.383 37.788 39.000 0.285 0.000 0.991 216 F HN 0.113 nan 8.300 nan 0.000 0.471 217 R N -0.443 119.996 120.500 -0.102 0.000 2.355 217 R HA -0.082 4.258 4.340 0.000 0.000 0.219 217 R C 1.177 177.423 176.300 -0.091 0.000 1.107 217 R CA 1.755 57.606 56.100 -0.415 0.000 1.021 217 R CB -1.322 28.368 30.300 -1.016 0.000 0.852 217 R HN 0.205 nan 8.270 nan 0.000 0.475 218 T N 0.420 115.011 114.554 0.061 0.000 3.087 218 T HA 0.229 4.579 4.350 0.000 0.000 0.237 218 T C 1.266 176.094 174.700 0.212 0.000 0.990 218 T CA 0.363 62.533 62.100 0.117 0.000 1.160 218 T CB 0.181 69.149 68.868 0.168 0.000 0.923 218 T HN 0.113 nan 8.240 nan 0.000 0.442 219 L N 1.179 122.572 121.223 0.283 0.000 2.653 219 L HA 0.452 4.793 4.340 0.000 0.000 0.231 219 L C 1.012 178.100 176.870 0.362 0.000 1.153 219 L CA -0.408 54.607 54.840 0.292 0.000 0.933 219 L CB -0.741 41.387 42.059 0.115 0.000 1.175 219 L HN 0.396 nan 8.230 nan 0.000 0.473 220 G N 0.589 109.609 108.800 0.366 0.000 2.850 220 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 220 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 220 G C -0.105 175.009 174.900 0.357 0.000 1.164 220 G CA -0.647 44.660 45.100 0.345 0.000 0.826 220 G HN 0.046 nan 8.290 nan 0.000 0.586 221 T N 4.934 119.625 114.554 0.229 0.000 2.905 221 T HA 0.377 4.727 4.350 0.000 0.000 0.299 221 T C -1.507 173.068 174.700 -0.207 0.000 1.024 221 T CA 0.622 62.614 62.100 -0.179 0.000 1.151 221 T CB 0.654 69.448 68.868 -0.123 0.000 0.987 221 T HN 0.595 nan 8.240 nan 0.000 0.535 222 P HA 0.439 nan 4.420 nan 0.000 0.281 222 P C -0.916 176.294 177.300 -0.150 0.000 1.249 222 P CA -0.645 62.228 63.100 -0.379 0.000 0.810 222 P CB 0.758 31.976 31.700 -0.803 0.000 1.008 223 D N -1.125 119.250 120.400 -0.042 0.000 2.636 223 D HA 0.187 4.827 4.640 0.000 0.000 0.275 223 D C 0.635 176.928 176.300 -0.012 0.000 1.130 223 D CA -0.659 53.322 54.000 -0.031 0.000 1.031 223 D CB 0.279 41.072 40.800 -0.011 0.000 1.451 223 D HN 0.093 nan 8.370 nan 0.000 0.505 224 E N -0.266 119.903 120.200 -0.053 0.000 2.265 224 E HA -0.064 4.286 4.350 0.000 0.000 0.196 224 E C 2.043 178.659 176.600 0.027 0.000 0.996 224 E CA 0.693 57.066 56.400 -0.045 0.000 0.832 224 E CB -0.245 29.407 29.700 -0.080 0.000 0.756 224 E HN 0.411 nan 8.360 nan 0.000 0.491 225 V N 1.089 121.025 119.914 0.037 0.000 2.261 225 V HA -0.192 3.928 4.120 0.000 0.000 0.246 225 V C 2.516 178.672 176.094 0.103 0.000 1.047 225 V CA 1.874 64.209 62.300 0.058 0.000 1.015 225 V CB -0.851 31.001 31.823 0.048 0.000 0.642 225 V HN 0.219 nan 8.190 nan 0.000 0.446 226 V N -2.368 117.623 119.914 0.129 0.000 2.878 226 V HA 0.073 4.194 4.120 0.000 0.000 0.250 226 V C 0.534 176.805 176.094 0.295 0.000 1.075 226 V CA 0.659 63.066 62.300 0.178 0.000 1.096 226 V CB 0.512 32.424 31.823 0.149 0.000 0.724 226 V HN 0.688 nan 8.190 nan 0.000 0.467 227 W N 2.654 123.980 121.300 0.044 0.000 2.330 227 W HA 0.571 5.232 4.660 0.000 0.000 0.286 227 W C -3.165 173.359 176.519 0.008 0.000 1.019 227 W CA -3.353 54.027 57.345 0.058 0.000 1.485 227 W CB 0.536 30.027 29.460 0.052 0.000 1.457 227 W HN 0.113 nan 8.180 nan 0.000 0.359 228 P HA 0.209 nan 4.420 nan 0.000 0.262 228 P C 0.894 178.094 177.300 -0.166 0.000 1.182 228 P CA 2.535 65.635 63.100 0.000 0.000 0.761 228 P CB 0.788 32.527 31.700 0.065 0.000 0.795 229 G N 1.070 109.700 108.800 -0.284 0.000 2.213 229 G HA2 -0.300 3.661 3.960 0.000 0.000 0.226 229 G HA3 -0.300 3.661 3.960 0.000 0.000 0.226 229 G C 0.937 175.459 174.900 -0.630 0.000 0.992 229 G CA 0.170 45.045 45.100 -0.375 0.000 0.632 229 G HN 0.354 nan 8.290 nan 0.000 0.511 230 V N 1.988 121.384 119.914 -0.863 0.000 2.217 230 V HA -0.267 3.853 4.120 0.000 0.000 0.248 230 V C 3.289 178.813 176.094 -0.950 0.000 1.050 230 V CA 4.034 65.740 62.300 -0.991 0.000 1.007 230 V CB -1.772 29.632 31.823 -0.698 0.000 0.639 230 V HN 1.065 nan 8.190 nan 0.000 0.452 231 T N -1.744 112.095 114.554 -1.192 0.000 2.751 231 T HA -0.272 4.078 4.350 0.000 0.000 0.268 231 T C 1.646 175.861 174.700 -0.808 0.000 1.045 231 T CA 2.093 63.206 62.100 -1.645 0.000 1.142 231 T CB -0.689 67.663 68.868 -0.859 0.000 0.851 231 T HN 0.395 nan 8.240 nan 0.000 0.474 232 S N 0.735 116.134 115.700 -0.502 0.000 2.603 232 S HA 0.372 4.843 4.470 0.000 0.000 0.220 232 S C 0.439 174.918 174.600 -0.201 0.000 0.967 232 S CA -0.222 57.812 58.200 -0.277 0.000 0.920 232 S CB -0.446 62.624 63.200 -0.216 0.000 0.773 232 S HN 0.382 nan 8.310 nan 0.000 0.529 233 M N 1.908 121.378 119.600 -0.217 0.000 2.217 233 M HA 0.252 4.732 4.480 0.000 0.000 0.354 233 M C -1.754 174.541 176.300 -0.008 0.000 1.225 233 M CA -2.274 52.968 55.300 -0.097 0.000 1.137 233 M CB 0.416 32.965 32.600 -0.086 0.000 1.576 233 M HN -0.172 nan 8.290 nan 0.000 0.461 234 P HA -0.162 nan 4.420 nan 0.000 0.218 234 P C -0.026 177.289 177.300 0.025 0.000 1.146 234 P CA 1.320 64.415 63.100 -0.008 0.000 0.813 234 P CB 0.227 31.909 31.700 -0.032 0.000 0.778 235 D N -3.713 116.731 120.400 0.073 0.000 2.369 235 D HA 0.024 4.664 4.640 0.000 0.000 0.211 235 D C 0.270 176.669 176.300 0.165 0.000 1.077 235 D CA -0.222 53.842 54.000 0.106 0.000 0.842 235 D CB -0.520 40.353 40.800 0.122 0.000 0.947 235 D HN 0.180 nan 8.370 nan 0.000 0.509 236 Y N 2.288 122.596 120.300 0.014 0.000 2.511 236 Y HA 0.122 4.673 4.550 0.000 0.000 0.332 236 Y C -0.039 175.591 175.900 -0.450 0.000 1.177 236 Y CA 0.007 58.053 58.100 -0.090 0.000 1.422 236 Y CB 0.450 38.856 38.460 -0.090 0.000 1.271 236 Y HN -0.378 nan 8.280 nan 0.000 0.550 237 K N 8.065 127.393 120.400 -1.787 0.000 2.413 237 K HA 0.253 4.574 4.320 0.000 0.000 0.257 237 K C -2.301 173.485 176.600 -1.357 0.000 0.946 237 K CA -1.915 53.589 56.287 -1.304 0.000 0.823 237 K CB 1.673 33.545 32.500 -1.046 0.000 1.109 237 K HN 0.392 nan 8.250 nan 0.000 0.427 238 P HA -0.228 nan 4.420 nan 0.000 0.216 238 P C 1.319 178.465 177.300 -0.256 0.000 1.153 238 P CA 1.499 64.448 63.100 -0.253 0.000 0.858 238 P CB 0.255 31.909 31.700 -0.077 0.000 0.789 239 S N -2.032 113.526 115.700 -0.237 0.000 2.469 239 S HA -0.132 4.338 4.470 0.000 0.000 0.238 239 S C 0.743 175.335 174.600 -0.014 0.000 0.998 239 S CA 0.155 58.290 58.200 -0.109 0.000 0.957 239 S CB -1.473 61.692 63.200 -0.059 0.000 0.764 239 S HN -0.122 nan 8.310 nan 0.000 0.514 240 F N 3.814 123.690 119.950 -0.123 0.000 2.500 240 F HA 0.175 4.702 4.527 0.000 0.000 0.409 240 F C -1.837 173.834 175.800 -0.214 0.000 0.982 240 F CA -2.246 55.723 58.000 -0.053 0.000 1.163 240 F CB -1.127 37.862 39.000 -0.018 0.000 0.942 240 F HN 0.126 nan 8.300 nan 0.000 0.535 241 P HA -0.006 nan 4.420 nan 0.000 0.269 241 P C -0.626 176.391 177.300 -0.472 0.000 1.211 241 P CA 0.093 62.811 63.100 -0.637 0.000 0.781 241 P CB 0.443 31.216 31.700 -1.545 0.000 0.877 242 K N 1.511 121.637 120.400 -0.456 0.000 2.499 242 K HA 0.195 4.515 4.320 0.000 0.000 0.215 242 K C -0.437 176.068 176.600 -0.158 0.000 1.041 242 K CA -0.321 55.840 56.287 -0.210 0.000 1.031 242 K CB 0.445 32.869 32.500 -0.126 0.000 1.479 242 K HN 0.483 nan 8.250 nan 0.000 0.518 243 W N 1.045 122.351 121.300 0.011 0.000 2.150 243 W HA 0.271 4.931 4.660 0.000 0.000 0.341 243 W C 0.582 177.131 176.519 0.050 0.000 1.276 243 W CA -0.706 56.661 57.345 0.036 0.000 1.238 243 W CB 0.769 30.272 29.460 0.072 0.000 1.128 243 W HN 0.370 nan 8.180 nan 0.000 0.581 244 A N 2.860 125.854 122.820 0.289 0.000 2.303 244 A HA 0.480 4.800 4.320 0.000 0.000 0.317 244 A C 0.173 177.874 177.584 0.195 0.000 1.149 244 A CA -0.733 51.417 52.037 0.188 0.000 0.822 244 A CB 0.554 19.631 19.000 0.129 0.000 1.131 244 A HN 0.687 nan 8.150 nan 0.000 0.493 245 R N 1.124 121.725 120.500 0.168 0.000 2.698 245 R HA 0.082 4.422 4.340 0.000 0.000 0.266 245 R C -0.161 176.228 176.300 0.148 0.000 1.026 245 R CA 0.479 56.681 56.100 0.170 0.000 1.102 245 R CB 0.293 30.677 30.300 0.140 0.000 0.978 245 R HN 0.814 nan 8.270 nan 0.000 0.436 246 Q N 1.380 121.281 119.800 0.169 0.000 2.226 246 Q HA 0.053 4.394 4.340 0.000 0.000 0.256 246 Q C -0.933 175.170 176.000 0.173 0.000 0.962 246 Q CA -0.691 55.192 55.803 0.133 0.000 0.887 246 Q CB 1.460 30.244 28.738 0.076 0.000 1.282 246 Q HN 0.601 nan 8.270 nan 0.000 0.449 247 D N 1.949 122.414 120.400 0.108 0.000 2.359 247 D HA -0.054 4.586 4.640 0.000 0.000 0.273 247 D C 0.513 176.896 176.300 0.139 0.000 1.362 247 D CA 0.267 54.332 54.000 0.109 0.000 1.010 247 D CB 0.175 41.006 40.800 0.052 0.000 1.090 247 D HN 0.427 nan 8.370 nan 0.000 0.521 248 F N 1.706 121.627 119.950 -0.049 0.000 2.271 248 F HA -0.232 4.295 4.527 0.000 0.000 0.302 248 F C 2.522 178.266 175.800 -0.094 0.000 1.063 248 F CA 1.048 58.999 58.000 -0.081 0.000 1.362 248 F CB -0.311 38.638 39.000 -0.086 0.000 1.060 248 F HN 0.332 nan 8.300 nan 0.000 0.521 249 S N -1.725 114.020 115.700 0.076 0.000 2.650 249 S HA 0.027 4.497 4.470 0.000 0.000 0.219 249 S C 1.540 176.115 174.600 -0.042 0.000 0.960 249 S CA 0.135 58.336 58.200 0.001 0.000 0.925 249 S CB -0.003 63.205 63.200 0.015 0.000 0.775 249 S HN 0.211 nan 8.310 nan 0.000 0.525 250 K N 0.557 120.922 120.400 -0.058 0.000 2.436 250 K HA 0.357 4.677 4.320 0.000 0.000 0.198 250 K C 1.734 178.246 176.600 -0.147 0.000 1.174 250 K CA 0.313 56.551 56.287 -0.081 0.000 0.951 250 K CB -0.475 31.995 32.500 -0.050 0.000 1.040 250 K HN 0.272 nan 8.250 nan 0.000 0.536 251 V N 1.359 121.147 119.914 -0.210 0.000 2.307 251 V HA -0.084 4.036 4.120 0.000 0.000 0.245 251 V C 1.130 176.995 176.094 -0.382 0.000 1.045 251 V CA 1.248 63.333 62.300 -0.358 0.000 1.024 251 V CB 0.020 31.452 31.823 -0.651 0.000 0.651 251 V HN -0.112 nan 8.190 nan 0.000 0.449 252 V N 1.100 120.796 119.914 -0.364 0.000 2.313 252 V HA 0.252 4.372 4.120 0.000 0.000 0.262 252 V C -1.640 174.330 176.094 -0.207 0.000 1.011 252 V CA -0.951 61.155 62.300 -0.323 0.000 0.858 252 V CB 0.727 32.302 31.823 -0.414 0.000 1.104 252 V HN 0.336 nan 8.190 nan 0.000 0.456 253 P HA -0.128 nan 4.420 nan 0.000 0.216 253 P C -1.296 175.950 177.300 -0.091 0.000 1.167 253 P CA 1.791 64.825 63.100 -0.109 0.000 0.914 253 P CB -0.823 30.818 31.700 -0.099 0.000 0.793 254 P HA 0.079 nan 4.420 nan 0.000 0.253 254 P C -0.267 176.997 177.300 -0.060 0.000 1.281 254 P CA 0.352 63.413 63.100 -0.065 0.000 0.792 254 P CB -0.189 31.474 31.700 -0.062 0.000 1.193 255 L N 1.705 122.874 121.223 -0.091 0.000 2.296 255 L HA 0.270 4.610 4.340 0.000 0.000 0.286 255 L C 0.481 177.322 176.870 -0.049 0.000 1.023 255 L CA -0.908 53.877 54.840 -0.093 0.000 0.812 255 L CB 0.577 42.512 42.059 -0.207 0.000 1.223 255 L HN -0.057 nan 8.230 nan 0.000 0.421 256 D N 2.681 123.080 120.400 -0.002 0.000 2.349 256 D HA -0.106 4.534 4.640 0.000 0.000 0.239 256 D C 0.512 176.819 176.300 0.012 0.000 1.315 256 D CA -0.225 53.790 54.000 0.025 0.000 0.937 256 D CB 0.685 41.531 40.800 0.077 0.000 1.133 256 D HN 0.688 nan 8.370 nan 0.000 0.489 257 E N -0.415 119.805 120.200 0.032 0.000 2.085 257 E HA -0.218 4.132 4.350 0.000 0.000 0.194 257 E C 1.269 177.897 176.600 0.047 0.000 0.994 257 E CA 1.297 57.718 56.400 0.034 0.000 0.801 257 E CB 0.098 29.822 29.700 0.040 0.000 0.743 257 E HN 0.339 nan 8.360 nan 0.000 0.453 258 D N -0.622 119.829 120.400 0.084 0.000 2.078 258 D HA -0.120 4.520 4.640 0.000 0.000 0.193 258 D C 1.835 178.116 176.300 -0.032 0.000 0.990 258 D CA 1.466 55.552 54.000 0.145 0.000 0.827 258 D CB -0.778 40.184 40.800 0.270 0.000 0.975 258 D HN 0.338 nan 8.370 nan 0.000 0.451 259 G N 0.803 109.466 108.800 -0.228 0.000 2.440 259 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 259 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 259 G C 1.647 176.380 174.900 -0.279 0.000 1.154 259 G CA 0.594 45.334 45.100 -0.601 0.000 0.767 259 G HN 0.225 nan 8.290 nan 0.000 0.552 260 R N 0.450 120.871 120.500 -0.132 0.000 2.091 260 R HA -0.098 4.242 4.340 0.000 0.000 0.238 260 R C 2.892 179.177 176.300 -0.025 0.000 1.136 260 R CA 1.513 57.611 56.100 -0.003 0.000 0.959 260 R CB -0.687 29.647 30.300 0.057 0.000 0.856 260 R HN 0.463 nan 8.270 nan 0.000 0.437 261 S N 1.136 116.814 115.700 -0.036 0.000 2.356 261 S HA -0.130 4.340 4.470 0.000 0.000 0.223 261 S C 1.991 176.566 174.600 -0.041 0.000 1.032 261 S CA 0.936 59.143 58.200 0.012 0.000 1.005 261 S CB -0.181 63.122 63.200 0.173 0.000 0.867 261 S HN 0.219 nan 8.310 nan 0.000 0.449 262 L N 1.488 122.516 121.223 -0.324 0.000 1.989 262 L HA 0.023 4.363 4.340 0.000 0.000 0.211 262 L C 2.276 179.109 176.870 -0.062 0.000 1.071 262 L CA 1.931 56.514 54.840 -0.428 0.000 0.749 262 L CB -1.280 40.342 42.059 -0.728 0.000 0.890 262 L HN 0.480 nan 8.230 nan 0.000 0.431 263 L N -0.351 120.895 121.223 0.039 0.000 2.012 263 L HA -0.223 4.117 4.340 0.000 0.000 0.210 263 L C 2.753 179.676 176.870 0.089 0.000 1.073 263 L CA 2.331 57.240 54.840 0.115 0.000 0.748 263 L CB -1.085 40.993 42.059 0.031 0.000 0.891 263 L HN 0.605 nan 8.230 nan 0.000 0.431 264 S N -1.746 113.979 115.700 0.041 0.000 2.419 264 S HA -0.246 4.225 4.470 0.000 0.000 0.233 264 S C 1.861 176.507 174.600 0.077 0.000 1.016 264 S CA 1.256 59.426 58.200 -0.050 0.000 0.974 264 S CB -0.604 62.418 63.200 -0.296 0.000 0.786 264 S HN 0.671 nan 8.310 nan 0.000 0.492 265 Q N 0.408 120.259 119.800 0.085 0.000 2.137 265 Q HA 0.164 4.504 4.340 0.000 0.000 0.198 265 Q C 2.247 178.318 176.000 0.118 0.000 0.960 265 Q CA 1.263 57.136 55.803 0.116 0.000 0.847 265 Q CB -0.278 28.515 28.738 0.091 0.000 0.915 265 Q HN 0.603 nan 8.270 nan 0.000 0.448 266 M N 0.135 119.790 119.600 0.092 0.000 2.175 266 M HA -0.090 4.390 4.480 0.000 0.000 0.264 266 M C 0.938 177.285 176.300 0.078 0.000 1.063 266 M CA 1.135 56.490 55.300 0.093 0.000 1.119 266 M CB 0.176 32.824 32.600 0.080 0.000 1.377 266 M HN 0.111 nan 8.290 nan 0.000 0.415 267 L N -0.593 120.633 121.223 0.005 0.000 2.928 267 L HA 0.176 4.516 4.340 0.000 0.000 0.236 267 L C -0.159 176.739 176.870 0.046 0.000 1.290 267 L CA -0.514 54.264 54.840 -0.104 0.000 1.099 267 L CB -1.176 40.727 42.059 -0.260 0.000 1.437 267 L HN 0.121 nan 8.230 nan 0.000 0.493 268 H N -1.063 118.025 119.070 0.030 0.000 2.722 268 H HA 0.045 4.602 4.556 0.000 0.000 0.328 268 H C 0.668 175.952 175.328 -0.073 0.000 1.067 268 H CA 0.354 56.387 56.048 -0.025 0.000 1.447 268 H CB 0.740 30.498 29.762 -0.006 0.000 1.469 268 H HN 0.063 nan 8.280 nan 0.000 0.544 269 Y N 1.016 121.176 120.300 -0.234 0.000 2.151 269 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 269 Y C 1.385 176.476 175.900 -1.348 0.000 1.166 269 Y CA 1.782 59.508 58.100 -0.623 0.000 1.163 269 Y CB -0.070 38.133 38.460 -0.428 0.000 0.974 269 Y HN 0.644 nan 8.280 nan 0.000 0.511 270 D N -0.195 119.773 120.400 -0.721 0.000 2.312 270 D HA 0.038 4.679 4.640 0.000 0.000 0.252 270 D C -1.914 174.306 176.300 -0.133 0.000 1.150 270 D CA -1.748 51.882 54.000 -0.617 0.000 0.870 270 D CB 1.625 42.415 40.800 -0.016 0.000 1.153 270 D HN 0.020 nan 8.370 nan 0.000 0.457 271 P HA -0.105 nan 4.420 nan 0.000 0.215 271 P C 1.057 178.407 177.300 0.084 0.000 1.153 271 P CA 0.793 63.935 63.100 0.070 0.000 0.853 271 P CB 0.391 32.172 31.700 0.135 0.000 0.788 272 N N -0.247 118.518 118.700 0.109 0.000 2.069 272 N HA -0.138 4.602 4.740 0.000 0.000 0.191 272 N C 1.364 176.902 175.510 0.046 0.000 1.031 272 N CA 1.209 54.312 53.050 0.088 0.000 0.852 272 N CB -0.429 38.125 38.487 0.112 0.000 1.018 272 N HN 0.234 nan 8.380 nan 0.000 0.423 273 K N 0.836 121.254 120.400 0.030 0.000 2.459 273 K HA 0.027 4.347 4.320 0.000 0.000 0.193 273 K C 0.731 177.230 176.600 -0.169 0.000 1.030 273 K CA -0.125 56.101 56.287 -0.102 0.000 1.026 273 K CB 0.319 32.706 32.500 -0.189 0.000 0.809 273 K HN 0.150 nan 8.250 nan 0.000 0.504 274 R N 2.031 122.523 120.500 -0.013 0.000 2.489 274 R HA 0.123 4.463 4.340 0.000 0.000 0.287 274 R C 0.122 176.445 176.300 0.039 0.000 1.053 274 R CA -0.080 56.051 56.100 0.051 0.000 1.036 274 R CB 0.270 30.645 30.300 0.125 0.000 0.966 274 R HN 0.084 nan 8.270 nan 0.000 0.432 275 I N 3.262 123.861 120.570 0.048 0.000 2.696 275 I HA -0.009 4.161 4.170 0.000 0.000 0.284 275 I C 0.304 176.483 176.117 0.103 0.000 1.129 275 I CA 0.282 61.623 61.300 0.068 0.000 1.410 275 I CB 0.970 39.024 38.000 0.089 0.000 1.399 275 I HN 0.829 nan 8.210 nan 0.000 0.579 276 S N 5.556 121.321 115.700 0.107 0.000 2.632 276 S HA 0.375 4.845 4.470 0.000 0.000 0.267 276 S C 0.990 175.678 174.600 0.147 0.000 1.276 276 S CA -0.054 58.226 58.200 0.134 0.000 0.998 276 S CB 1.702 64.976 63.200 0.123 0.000 0.953 276 S HN 0.805 nan 8.310 nan 0.000 0.547 277 A N 1.869 124.789 122.820 0.167 0.000 2.015 277 A HA 0.014 4.334 4.320 0.000 0.000 0.219 277 A C 2.205 179.845 177.584 0.093 0.000 1.163 277 A CA 1.195 53.303 52.037 0.120 0.000 0.646 277 A CB -0.663 18.386 19.000 0.082 0.000 0.806 277 A HN 0.907 nan 8.150 nan 0.000 0.448 278 K N -0.317 120.148 120.400 0.107 0.000 1.973 278 K HA -0.080 4.240 4.320 0.000 0.000 0.210 278 K C 2.344 179.008 176.600 0.108 0.000 1.045 278 K CA 1.138 57.478 56.287 0.089 0.000 0.937 278 K CB -0.339 32.216 32.500 0.093 0.000 0.721 278 K HN 0.382 nan 8.250 nan 0.000 0.438 279 A N 1.320 124.212 122.820 0.119 0.000 1.917 279 A HA -0.223 4.097 4.320 0.000 0.000 0.219 279 A C 2.293 179.992 177.584 0.193 0.000 1.182 279 A CA 2.192 54.310 52.037 0.134 0.000 0.633 279 A CB -0.846 18.224 19.000 0.117 0.000 0.819 279 A HN 0.480 nan 8.150 nan 0.000 0.448 280 A N 0.005 122.949 122.820 0.205 0.000 1.884 280 A HA -0.204 4.116 4.320 0.000 0.000 0.219 280 A C 2.124 179.956 177.584 0.413 0.000 1.197 280 A CA 1.794 54.010 52.037 0.298 0.000 0.637 280 A CB -0.889 18.256 19.000 0.242 0.000 0.827 280 A HN 0.544 nan 8.150 nan 0.000 0.450 281 L N -1.028 120.349 121.223 0.256 0.000 2.197 281 L HA -0.278 4.062 4.340 0.000 0.000 0.215 281 L C 2.807 179.911 176.870 0.390 0.000 1.095 281 L CA 1.112 56.096 54.840 0.239 0.000 0.764 281 L CB -0.484 41.593 42.059 0.030 0.000 0.897 281 L HN 0.490 nan 8.230 nan 0.000 0.436 282 A N -2.314 120.689 122.820 0.304 0.000 2.208 282 A HA -0.084 4.236 4.320 0.000 0.000 0.209 282 A C 1.016 178.765 177.584 0.275 0.000 1.161 282 A CA 0.013 52.199 52.037 0.247 0.000 0.782 282 A CB -0.606 18.483 19.000 0.148 0.000 0.816 282 A HN 0.313 nan 8.150 nan 0.000 0.477 283 H N 0.698 119.956 119.070 0.314 0.000 3.001 283 H HA 0.051 4.607 4.556 0.000 0.000 0.334 283 H C -1.749 173.670 175.328 0.152 0.000 1.034 283 H CA -1.078 55.099 56.048 0.214 0.000 1.420 283 H CB 1.057 30.924 29.762 0.175 0.000 1.405 283 H HN 0.051 nan 8.280 nan 0.000 0.593 284 P HA -0.156 nan 4.420 nan 0.000 0.226 284 P C 1.331 178.732 177.300 0.169 0.000 1.146 284 P CA 0.642 63.799 63.100 0.095 0.000 0.773 284 P CB -0.224 31.477 31.700 0.002 0.000 0.772 285 F N -0.349 119.647 119.950 0.078 0.000 2.333 285 F HA -0.098 4.429 4.527 0.000 0.000 0.300 285 F C 1.247 176.810 175.800 -0.395 0.000 1.083 285 F CA 1.074 58.911 58.000 -0.272 0.000 1.395 285 F CB -0.590 38.043 39.000 -0.612 0.000 1.056 285 F HN -0.177 nan 8.300 nan 0.000 0.529 286 F N 0.708 120.653 119.950 -0.008 0.000 2.727 286 F HA 0.080 4.608 4.527 0.000 0.000 0.302 286 F C 2.252 177.900 175.800 -0.253 0.000 1.097 286 F CA 0.240 58.090 58.000 -0.250 0.000 1.330 286 F CB -1.152 37.754 39.000 -0.156 0.000 1.084 286 F HN 0.127 nan 8.300 nan 0.000 0.578 287 Q N 1.037 120.830 119.800 -0.011 0.000 2.062 287 Q HA -0.281 4.059 4.340 0.000 0.000 0.209 287 Q C 0.801 176.749 176.000 -0.087 0.000 0.996 287 Q CA 2.337 58.121 55.803 -0.032 0.000 0.859 287 Q CB -1.029 27.700 28.738 -0.015 0.000 0.920 287 Q HN 0.459 nan 8.270 nan 0.000 0.415 288 D N 0.662 120.989 120.400 -0.122 0.000 2.370 288 D HA 0.086 4.726 4.640 0.000 0.000 0.230 288 D C 0.023 176.217 176.300 -0.176 0.000 1.143 288 D CA -0.374 53.550 54.000 -0.128 0.000 0.834 288 D CB 0.287 41.026 40.800 -0.102 0.000 0.944 288 D HN 0.150 nan 8.370 nan 0.000 0.504 289 V N 1.192 120.959 119.914 -0.244 0.000 2.673 289 V HA 0.269 4.389 4.120 0.000 0.000 0.303 289 V C 0.675 176.636 176.094 -0.222 0.000 1.046 289 V CA 0.827 62.948 62.300 -0.298 0.000 1.126 289 V CB 0.635 32.121 31.823 -0.562 0.000 0.934 289 V HN 0.608 nan 8.190 nan 0.000 0.487 290 T N 3.568 118.030 114.554 -0.154 0.000 2.688 290 T HA 0.532 4.882 4.350 0.000 0.000 0.249 290 T C -0.225 174.439 174.700 -0.061 0.000 0.944 290 T CA -0.636 61.407 62.100 -0.095 0.000 1.058 290 T CB 1.115 69.940 68.868 -0.072 0.000 1.673 290 T HN 0.598 nan 8.240 nan 0.000 0.565 291 K N 1.881 122.260 120.400 -0.036 0.000 3.200 291 K HA 0.347 4.667 4.320 0.000 0.000 0.179 291 K C -2.754 173.834 176.600 -0.020 0.000 1.153 291 K CA -1.190 55.091 56.287 -0.011 0.000 0.836 291 K CB 0.519 33.028 32.500 0.015 0.000 1.051 291 K HN 0.433 nan 8.250 nan 0.000 0.594 292 P HA 0.090 nan 4.420 nan 0.000 0.275 292 P C -0.131 177.149 177.300 -0.032 0.000 1.270 292 P CA -0.597 62.480 63.100 -0.039 0.000 0.791 292 P CB 0.725 32.391 31.700 -0.056 0.000 1.089 293 V N 0.000 119.905 119.914 -0.015 0.000 2.409 293 V HA 0.000 4.120 4.120 0.000 0.000 0.244 293 V CA 0.000 62.303 62.300 0.004 0.000 1.235 293 V CB 0.000 31.829 31.823 0.010 0.000 1.184 293 V HN 0.000 nan 8.190 nan 0.000 0.556