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 2v52_1_B DATA FIRST_RESID 3 DATA SEQUENCE DETTALVCDN GSGLVKAGFA GDDAPRAVFP SIVGRPRXXX XXXXXXXKDS DATA SEQUENCE YVGDEAQSXX XILTLKYPIE HGIITNWDDM EKIWHHTFYN ELRVAPEEHP DATA SEQUENCE TLLTEAPLNP KANREKMTQI MFETFNVPAM YVAIQAVLSL YASGRTTGIV DATA SEQUENCE LDSGDGVTHN VPIYEGYALP HAIMRLDLAG RDLTDYLMKI LTERGYSFVT DATA SEQUENCE TAEREIVRDI KEKLCYVALD FENEMATAAS SSSLEKSYEL PDGQVITIGN DATA SEQUENCE ERFRCPETLF QPSFIGMESA GIHETTYNSI MKCDIDIRKD LYANNVMSGG DATA SEQUENCE TTMYPGIADR MQKEITALAP STMKIKIIAP PERKYSVWIG GSILASLSTF DATA SEQUENCE QQMWITKQEY DEAGPSIVHR KCF 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.292 176.300 -0.014 0.000 2.045 3 D CA 0.000 53.882 54.000 -0.196 0.000 0.868 3 D CB 0.000 40.407 40.800 -0.655 0.000 0.688 4 E N 0.609 120.806 120.200 -0.004 0.000 2.153 4 E HA -0.130 4.226 4.350 0.011 0.000 0.194 4 E C 1.308 177.830 176.600 -0.129 0.000 0.988 4 E CA 1.742 58.152 56.400 0.017 0.000 0.811 4 E CB 0.380 30.059 29.700 -0.036 0.000 0.746 4 E HN 0.226 nan 8.360 nan 0.000 0.466 5 T N -2.880 111.589 114.554 -0.141 0.000 3.111 5 T HA 0.164 4.521 4.350 0.011 0.000 0.284 5 T C 0.270 174.936 174.700 -0.056 0.000 0.983 5 T CA -0.399 61.495 62.100 -0.343 0.000 0.900 5 T CB 0.440 69.171 68.868 -0.227 0.000 1.132 5 T HN -0.166 nan 8.240 nan 0.000 0.531 6 T N 3.615 118.285 114.554 0.194 0.000 2.934 6 T HA 0.469 4.826 4.350 0.011 0.000 0.306 6 T C 0.866 175.813 174.700 0.411 0.000 1.042 6 T CA 0.116 62.388 62.100 0.287 0.000 1.145 6 T CB 0.339 69.399 68.868 0.320 0.000 0.982 6 T HN 0.677 nan 8.240 nan 0.000 0.544 7 A N 3.828 126.803 122.820 0.258 0.000 2.520 7 A HA 0.398 4.725 4.320 0.011 0.000 0.235 7 A C 0.295 178.016 177.584 0.228 0.000 1.065 7 A CA -0.210 51.957 52.037 0.217 0.000 0.764 7 A CB -0.114 19.081 19.000 0.325 0.000 1.002 7 A HN 0.817 nan 8.150 nan 0.000 0.502 8 L N 1.784 123.081 121.223 0.123 0.000 2.360 8 L HA 0.596 4.943 4.340 0.011 0.000 0.271 8 L C -0.579 176.304 176.870 0.020 0.000 1.057 8 L CA -0.835 53.987 54.840 -0.029 0.000 0.803 8 L CB 1.626 43.619 42.059 -0.111 0.000 1.207 8 L HN 0.410 nan 8.230 nan 0.000 0.445 9 V N 0.826 120.729 119.914 -0.019 0.000 2.531 9 V HA 0.361 4.488 4.120 0.011 0.000 0.301 9 V C -0.780 175.375 176.094 0.102 0.000 1.034 9 V CA -0.494 61.756 62.300 -0.082 0.000 0.865 9 V CB 1.829 33.336 31.823 -0.527 0.000 0.995 9 V HN 0.828 nan 8.190 nan 0.000 0.424 10 C N 3.279 122.608 119.300 0.049 0.000 2.346 10 C HA 0.542 5.009 4.460 0.011 0.000 0.326 10 C C -0.381 174.677 174.990 0.113 0.000 1.224 10 C CA -0.681 58.397 59.018 0.099 0.000 1.408 10 C CB 1.056 28.798 27.740 0.004 0.000 2.089 10 C HN 0.919 nan 8.230 nan 0.000 0.456 11 D N 2.613 123.116 120.400 0.172 0.000 2.454 11 D HA 0.189 4.836 4.640 0.011 0.000 0.225 11 D C -0.292 176.042 176.300 0.057 0.000 1.081 11 D CA -0.044 54.030 54.000 0.122 0.000 0.864 11 D CB 0.248 41.158 40.800 0.183 0.000 1.040 11 D HN 0.537 nan 8.370 nan 0.000 0.517 12 N N 2.441 121.178 118.700 0.061 0.000 2.439 12 N HA 0.448 5.195 4.740 0.011 0.000 0.243 12 N C 0.324 175.818 175.510 -0.027 0.000 1.088 12 N CA -0.394 52.656 53.050 0.000 0.000 0.940 12 N CB 1.393 39.910 38.487 0.051 0.000 1.180 12 N HN 0.417 nan 8.380 nan 0.000 0.505 13 G N 0.034 108.800 108.800 -0.057 0.000 2.547 13 G HA2 0.104 4.071 3.960 0.011 0.000 0.291 13 G HA3 0.104 4.071 3.960 0.011 0.000 0.291 13 G C 0.665 175.532 174.900 -0.054 0.000 1.211 13 G CA -0.604 44.473 45.100 -0.039 0.000 0.950 13 G HN 0.443 nan 8.290 nan 0.000 0.504 14 S N -0.273 115.403 115.700 -0.039 0.000 2.402 14 S HA -0.064 4.413 4.470 0.011 0.000 0.229 14 S C 2.221 176.832 174.600 0.017 0.000 1.021 14 S CA 1.396 59.565 58.200 -0.051 0.000 0.974 14 S CB -0.056 63.083 63.200 -0.101 0.000 0.800 14 S HN 0.790 nan 8.310 nan 0.000 0.484 15 G N 0.157 108.964 108.800 0.011 0.000 2.645 15 G HA2 0.403 4.370 3.960 0.011 0.000 0.207 15 G HA3 0.403 4.370 3.960 0.011 0.000 0.207 15 G C 0.207 175.113 174.900 0.010 0.000 1.145 15 G CA -0.158 44.987 45.100 0.076 0.000 0.831 15 G HN 0.324 nan 8.290 nan 0.000 0.563 16 L N 1.364 122.553 121.223 -0.058 0.000 2.386 16 L HA 0.499 4.846 4.340 0.011 0.000 0.271 16 L C -0.752 175.975 176.870 -0.239 0.000 0.993 16 L CA -1.039 53.713 54.840 -0.145 0.000 0.819 16 L CB 2.861 44.874 42.059 -0.077 0.000 1.294 16 L HN -0.190 nan 8.230 nan 0.000 0.414 17 V N 2.534 122.147 119.914 -0.501 0.000 2.530 17 V HA 0.253 4.380 4.120 0.011 0.000 0.282 17 V C -0.104 175.711 176.094 -0.464 0.000 1.048 17 V CA -0.458 61.494 62.300 -0.581 0.000 0.997 17 V CB 1.170 32.322 31.823 -1.119 0.000 0.987 17 V HN 0.571 nan 8.190 nan 0.000 0.477 18 K N 3.674 123.934 120.400 -0.232 0.000 2.358 18 K HA 0.825 5.152 4.320 0.011 0.000 0.260 18 K C -0.449 176.060 176.600 -0.151 0.000 0.956 18 K CA 0.003 56.135 56.287 -0.258 0.000 0.834 18 K CB 1.938 34.337 32.500 -0.168 0.000 1.102 18 K HN 0.901 nan 8.250 nan 0.000 0.431 19 A N 1.474 124.135 122.820 -0.264 0.000 2.539 19 A HA 0.948 5.274 4.320 0.011 0.000 0.296 19 A C -0.447 177.035 177.584 -0.171 0.000 1.073 19 A CA -0.151 51.855 52.037 -0.051 0.000 0.700 19 A CB 1.776 20.763 19.000 -0.022 0.000 1.296 19 A HN 0.712 nan 8.150 nan 0.000 0.405 20 G N -0.635 108.189 108.800 0.040 0.000 2.335 20 G HA2 0.530 4.497 3.960 0.011 0.000 0.291 20 G HA3 0.530 4.497 3.960 0.011 0.000 0.291 20 G C -1.801 173.034 174.900 -0.110 0.000 1.261 20 G CA -0.617 44.450 45.100 -0.055 0.000 0.871 20 G HN 0.704 nan 8.290 nan 0.000 0.491 21 F N 1.410 121.599 119.950 0.397 0.000 2.458 21 F HA 0.697 5.231 4.527 0.011 0.000 0.336 21 F C 0.931 176.872 175.800 0.236 0.000 1.114 21 F CA -0.268 57.880 58.000 0.246 0.000 0.987 21 F CB 2.125 41.212 39.000 0.145 0.000 1.130 21 F HN 0.679 nan 8.300 nan 0.000 0.458 22 A N 1.946 124.914 122.820 0.248 0.000 2.546 22 A HA 0.415 4.742 4.320 0.011 0.000 0.243 22 A C 1.267 178.936 177.584 0.141 0.000 1.063 22 A CA 0.898 52.987 52.037 0.087 0.000 0.757 22 A CB -0.739 18.312 19.000 0.085 0.000 0.991 22 A HN 1.621 nan 8.150 nan 0.000 0.503 23 G N 2.028 110.873 108.800 0.075 0.000 2.234 23 G HA2 -0.186 3.781 3.960 0.011 0.000 0.235 23 G HA3 -0.186 3.781 3.960 0.011 0.000 0.235 23 G C -0.011 174.976 174.900 0.144 0.000 0.997 23 G CA 0.291 45.445 45.100 0.091 0.000 0.623 23 G HN 0.814 nan 8.290 nan 0.000 0.514 24 D N 1.170 121.723 120.400 0.255 0.000 2.362 24 D HA 0.398 5.044 4.640 0.011 0.000 0.242 24 D C 1.307 177.811 176.300 0.341 0.000 1.132 24 D CA 0.248 54.423 54.000 0.291 0.000 0.907 24 D CB 0.875 41.896 40.800 0.369 0.000 1.195 24 D HN 0.357 nan 8.370 nan 0.000 0.429 25 D N -0.439 120.098 120.400 0.229 0.000 2.349 25 D HA 0.106 4.753 4.640 0.011 0.000 0.215 25 D C -0.116 176.334 176.300 0.250 0.000 1.016 25 D CA -0.180 53.955 54.000 0.225 0.000 0.870 25 D CB 0.340 41.220 40.800 0.132 0.000 0.917 25 D HN 0.247 nan 8.370 nan 0.000 0.524 26 A N 0.650 123.545 122.820 0.125 0.000 2.587 26 A HA 0.596 4.923 4.320 0.011 0.000 0.293 26 A C -2.932 174.102 177.584 -0.917 0.000 1.087 26 A CA -1.435 50.465 52.037 -0.227 0.000 0.692 26 A CB 1.590 20.504 19.000 -0.143 0.000 1.291 26 A HN -0.099 nan 8.150 nan 0.000 0.407 27 P HA 0.216 nan 4.420 nan 0.000 0.271 27 P C 0.264 177.096 177.300 -0.780 0.000 1.220 27 P CA -0.086 61.969 63.100 -1.741 0.000 0.768 27 P CB 1.111 31.762 31.700 -1.749 0.000 0.848 28 R N 3.463 123.683 120.500 -0.466 0.000 2.120 28 R HA 0.031 4.378 4.340 0.011 0.000 0.234 28 R C 0.421 176.624 176.300 -0.163 0.000 1.123 28 R CA 1.381 57.374 56.100 -0.178 0.000 0.975 28 R CB -0.478 29.845 30.300 0.038 0.000 0.866 28 R HN 0.616 nan 8.270 nan 0.000 0.446 29 A N -0.453 122.247 122.820 -0.198 0.000 2.359 29 A HA 0.626 4.953 4.320 0.011 0.000 0.303 29 A C -1.505 176.042 177.584 -0.062 0.000 1.066 29 A CA -0.684 51.325 52.037 -0.048 0.000 0.730 29 A CB 1.945 20.979 19.000 0.057 0.000 1.211 29 A HN -0.017 nan 8.150 nan 0.000 0.439 30 V N 3.425 123.346 119.914 0.011 0.000 2.524 30 V HA 0.713 4.840 4.120 0.011 0.000 0.297 30 V C -0.952 175.210 176.094 0.113 0.000 1.035 30 V CA -0.367 61.895 62.300 -0.063 0.000 0.867 30 V CB 0.629 32.382 31.823 -0.116 0.000 1.004 30 V HN 0.969 nan 8.190 nan 0.000 0.426 31 F N 4.176 124.100 119.950 -0.043 0.000 2.645 31 F HA 0.908 5.439 4.527 0.005 0.000 0.310 31 F C -3.036 172.746 175.800 -0.029 0.000 1.102 31 F CA -2.860 55.128 58.000 -0.020 0.000 0.952 31 F CB 1.759 40.767 39.000 0.013 0.000 1.326 31 F HN 0.268 nan 8.300 nan 0.000 0.456 32 P HA 0.084 nan 4.420 nan 0.000 0.271 32 P C -0.241 177.011 177.300 -0.081 0.000 1.216 32 P CA -0.183 62.897 63.100 -0.033 0.000 0.771 32 P CB 1.350 33.036 31.700 -0.023 0.000 0.864 33 S N 3.791 119.397 115.700 -0.157 0.000 4.183 33 S HA 0.382 4.859 4.470 0.011 0.000 0.195 33 S C 0.541 175.015 174.600 -0.210 0.000 1.421 33 S CA -0.560 57.542 58.200 -0.164 0.000 0.920 33 S CB -1.558 61.555 63.200 -0.146 0.000 1.525 33 S HN 0.432 nan 8.310 nan 0.000 0.447 34 I N -1.925 118.508 120.570 -0.229 0.000 2.865 34 I HA 0.795 4.971 4.170 0.011 0.000 0.302 34 I C -1.249 174.745 176.117 -0.205 0.000 1.140 34 I CA -1.574 59.521 61.300 -0.343 0.000 1.021 34 I CB 2.198 39.919 38.000 -0.465 0.000 1.233 34 I HN -0.011 nan 8.210 nan 0.000 0.427 35 V N 3.049 122.855 119.914 -0.181 0.000 2.448 35 V HA 0.757 4.884 4.120 0.011 0.000 0.295 35 V C 0.524 176.568 176.094 -0.083 0.000 1.025 35 V CA -0.301 61.934 62.300 -0.109 0.000 0.859 35 V CB 1.564 33.337 31.823 -0.083 0.000 0.988 35 V HN 0.990 nan 8.190 nan 0.000 0.431 36 G N 4.095 112.882 108.800 -0.021 0.000 2.388 36 G HA2 0.752 4.719 3.960 0.011 0.000 0.330 36 G HA3 0.752 4.719 3.960 0.011 0.000 0.330 36 G C -0.741 174.217 174.900 0.096 0.000 1.142 36 G CA -0.685 44.429 45.100 0.023 0.000 0.908 36 G HN 0.625 nan 8.290 nan 0.000 0.473 37 R N 1.814 122.355 120.500 0.068 0.000 2.744 37 R HA 0.373 4.719 4.340 0.011 0.000 0.279 37 R C -2.763 173.584 176.300 0.079 0.000 0.977 37 R CA -1.807 54.338 56.100 0.074 0.000 0.906 37 R CB 2.562 32.875 30.300 0.022 0.000 1.197 37 R HN 0.294 nan 8.270 nan 0.000 0.463 38 P HA -0.120 nan 4.420 nan 0.000 0.259 38 P C -0.010 177.314 177.300 0.039 0.000 1.163 38 P CA 0.589 63.732 63.100 0.071 0.000 0.760 38 P CB 0.416 32.157 31.700 0.068 0.000 0.762 51 D N 1.291 121.541 120.400 -0.251 0.000 2.234 51 D HA 0.076 4.722 4.640 0.011 0.000 0.205 51 D C 0.791 176.968 176.300 -0.206 0.000 0.962 51 D CA 1.946 55.846 54.000 -0.167 0.000 0.855 51 D CB 0.620 41.352 40.800 -0.113 0.000 0.951 51 D HN 0.695 nan 8.370 nan 0.000 0.500 52 S N -1.508 113.983 115.700 -0.347 0.000 2.550 52 S HA 0.585 5.062 4.470 0.011 0.000 0.270 52 S C -1.433 172.915 174.600 -0.420 0.000 1.145 52 S CA -0.978 57.059 58.200 -0.273 0.000 0.852 52 S CB 1.232 64.354 63.200 -0.129 0.000 1.119 52 S HN -0.001 nan 8.310 nan 0.000 0.465 53 Y N 0.101 120.368 120.300 -0.055 0.000 2.406 53 Y HA 0.650 5.218 4.550 0.030 0.000 0.340 53 Y C -0.519 175.306 175.900 -0.125 0.000 0.975 53 Y CA -0.986 57.074 58.100 -0.068 0.000 1.056 53 Y CB 2.312 40.737 38.460 -0.058 0.000 1.210 53 Y HN 0.669 nan 8.280 nan 0.000 0.448 54 V N 2.864 122.746 119.914 -0.054 0.000 2.555 54 V HA 0.810 4.937 4.120 0.011 0.000 0.302 54 V C 0.605 176.402 176.094 -0.494 0.000 1.038 54 V CA -0.141 61.994 62.300 -0.276 0.000 0.887 54 V CB 0.954 32.575 31.823 -0.337 0.000 0.991 54 V HN 1.103 nan 8.190 nan 0.000 0.434 55 G N 3.721 112.345 108.800 -0.293 0.000 2.574 55 G HA2 -0.277 3.690 3.960 0.011 0.000 0.286 55 G HA3 -0.277 3.690 3.960 0.011 0.000 0.286 55 G C 0.553 175.424 174.900 -0.049 0.000 1.212 55 G CA 0.590 45.629 45.100 -0.102 0.000 0.979 55 G HN 0.652 nan 8.290 nan 0.000 0.557 56 D N 1.209 121.618 120.400 0.016 0.000 2.350 56 D HA -0.005 4.641 4.640 0.011 0.000 0.216 56 D C 2.322 178.614 176.300 -0.013 0.000 0.968 56 D CA 1.248 55.262 54.000 0.024 0.000 0.894 56 D CB -0.106 40.727 40.800 0.056 0.000 0.909 56 D HN 0.683 nan 8.370 nan 0.000 0.520 57 E N 0.390 120.578 120.200 -0.020 0.000 2.150 57 E HA -0.092 4.265 4.350 0.011 0.000 0.193 57 E C 1.913 178.467 176.600 -0.077 0.000 0.985 57 E CA 0.786 57.188 56.400 0.003 0.000 0.814 57 E CB 0.098 29.872 29.700 0.123 0.000 0.752 57 E HN 0.161 nan 8.360 nan 0.000 0.466 58 A N 0.752 123.535 122.820 -0.061 0.000 2.123 58 A HA -0.106 4.221 4.320 0.011 0.000 0.214 58 A C 1.995 179.516 177.584 -0.106 0.000 1.152 58 A CA 0.580 52.565 52.037 -0.087 0.000 0.728 58 A CB -0.044 18.924 19.000 -0.054 0.000 0.814 58 A HN 0.163 nan 8.150 nan 0.000 0.464 59 Q N 0.223 119.975 119.800 -0.080 0.000 2.061 59 Q HA 0.091 4.438 4.340 0.011 0.000 0.195 59 Q C 1.591 177.553 176.000 -0.063 0.000 0.967 59 Q CA 0.820 56.588 55.803 -0.058 0.000 0.829 59 Q CB -0.387 28.335 28.738 -0.027 0.000 0.900 59 Q HN 0.579 nan 8.270 nan 0.000 0.450 65 L N 2.325 123.539 121.223 -0.015 0.000 2.334 65 L HA 0.713 5.060 4.340 0.011 0.000 0.273 65 L C 0.576 177.447 176.870 0.002 0.000 1.013 65 L CA -0.740 54.102 54.840 0.003 0.000 0.816 65 L CB 2.022 44.078 42.059 -0.006 0.000 1.278 65 L HN 0.497 nan 8.230 nan 0.000 0.431 66 T N 0.352 114.912 114.554 0.011 0.000 2.845 66 T HA 0.644 5.000 4.350 0.011 0.000 0.288 66 T C -0.320 174.375 174.700 -0.009 0.000 0.980 66 T CA -0.709 61.395 62.100 0.007 0.000 1.071 66 T CB 0.953 69.830 68.868 0.014 0.000 0.941 66 T HN 0.304 nan 8.240 nan 0.000 0.487 67 L N 2.168 123.378 121.223 -0.022 0.000 2.322 67 L HA 0.631 4.977 4.340 0.011 0.000 0.279 67 L C 0.079 176.915 176.870 -0.058 0.000 1.036 67 L CA -1.055 53.733 54.840 -0.086 0.000 0.807 67 L CB 1.550 43.517 42.059 -0.153 0.000 1.226 67 L HN 0.606 nan 8.230 nan 0.000 0.433 68 K N 1.938 122.271 120.400 -0.112 0.000 2.371 68 K HA 0.511 4.838 4.320 0.011 0.000 0.251 68 K C -1.597 174.926 176.600 -0.129 0.000 0.934 68 K CA -0.433 55.833 56.287 -0.036 0.000 0.798 68 K CB 1.899 34.387 32.500 -0.019 0.000 1.204 68 K HN 0.175 nan 8.250 nan 0.000 0.427 69 Y N 2.680 122.927 120.300 -0.089 0.000 2.369 69 Y HA 0.230 4.785 4.550 0.009 0.000 0.337 69 Y C -1.556 174.254 175.900 -0.149 0.000 0.961 69 Y CA -2.261 55.768 58.100 -0.119 0.000 1.186 69 Y CB 1.184 39.569 38.460 -0.125 0.000 1.139 69 Y HN 0.545 nan 8.280 nan 0.000 0.494 70 P HA 0.006 nan 4.420 nan 0.000 0.233 70 P C -0.066 177.108 177.300 -0.210 0.000 1.167 70 P CA 1.162 64.166 63.100 -0.160 0.000 0.770 70 P CB 0.852 32.407 31.700 -0.241 0.000 0.837 71 I N 0.350 120.828 120.570 -0.153 0.000 2.378 71 I HA 0.264 4.441 4.170 0.011 0.000 0.291 71 I C 0.295 176.330 176.117 -0.138 0.000 0.992 71 I CA -0.620 60.581 61.300 -0.164 0.000 1.154 71 I CB 1.999 39.906 38.000 -0.155 0.000 1.315 71 I HN -0.267 nan 8.210 nan 0.000 0.448 72 E N 5.575 125.679 120.200 -0.160 0.000 2.176 72 E HA 0.306 4.663 4.350 0.011 0.000 0.267 72 E C -0.683 175.804 176.600 -0.188 0.000 0.893 72 E CA -0.663 55.573 56.400 -0.274 0.000 0.761 72 E CB 0.910 30.465 29.700 -0.241 0.000 1.133 72 E HN 0.565 nan 8.360 nan 0.000 0.409 73 H N 1.834 120.863 119.070 -0.069 0.000 2.741 73 H HA -0.235 4.328 4.556 0.013 0.000 0.305 73 H C 0.987 176.314 175.328 -0.001 0.000 1.169 73 H CA 1.172 57.191 56.048 -0.049 0.000 1.144 73 H CB -1.480 28.250 29.762 -0.052 0.000 1.397 73 H HN 1.061 nan 8.280 nan 0.000 0.409 74 G N -0.952 107.878 108.800 0.050 0.000 2.199 74 G HA2 -0.295 3.671 3.960 0.011 0.000 0.254 74 G HA3 -0.295 3.671 3.960 0.011 0.000 0.254 74 G C 0.166 175.089 174.900 0.038 0.000 0.982 74 G CA 0.270 45.406 45.100 0.060 0.000 0.632 74 G HN 0.405 nan 8.290 nan 0.000 0.529 75 I N 1.575 122.161 120.570 0.026 0.000 2.377 75 I HA 0.450 4.627 4.170 0.011 0.000 0.293 75 I C 0.959 177.019 176.117 -0.095 0.000 0.987 75 I CA -1.740 59.566 61.300 0.010 0.000 1.185 75 I CB 1.319 39.355 38.000 0.060 0.000 1.341 75 I HN 0.020 nan 8.210 nan 0.000 0.455 76 I N 5.581 126.038 120.570 -0.189 0.000 2.517 76 I HA 0.015 4.192 4.170 0.011 0.000 0.285 76 I C 1.293 177.138 176.117 -0.453 0.000 1.106 76 I CA 0.380 61.389 61.300 -0.486 0.000 1.402 76 I CB 0.604 38.031 38.000 -0.955 0.000 1.399 76 I HN 0.745 nan 8.210 nan 0.000 0.535 77 T N 0.480 114.807 114.554 -0.377 0.000 3.004 77 T HA 0.133 4.490 4.350 0.011 0.000 0.266 77 T C 0.450 175.043 174.700 -0.178 0.000 0.986 77 T CA -0.301 61.684 62.100 -0.193 0.000 0.902 77 T CB 0.083 68.906 68.868 -0.075 0.000 1.118 77 T HN 0.476 nan 8.240 nan 0.000 0.522 78 N N -0.078 118.439 118.700 -0.306 0.000 2.617 78 N HA 0.247 4.994 4.740 0.011 0.000 0.263 78 N C -0.580 174.787 175.510 -0.238 0.000 1.074 78 N CA -0.616 52.334 53.050 -0.166 0.000 0.841 78 N CB 0.783 39.209 38.487 -0.102 0.000 1.221 78 N HN 0.270 nan 8.380 nan 0.000 0.529 79 W N 1.578 122.880 121.300 0.003 0.000 2.402 79 W HA 0.006 4.675 4.660 0.014 0.000 0.286 79 W C 1.509 178.044 176.519 0.025 0.000 1.221 79 W CA 0.299 57.656 57.345 0.020 0.000 1.257 79 W CB 0.302 29.806 29.460 0.073 0.000 1.120 79 W HN 0.448 nan 8.180 nan 0.000 0.551 80 D N -0.031 120.495 120.400 0.211 0.000 2.117 80 D HA -0.156 4.491 4.640 0.011 0.000 0.198 80 D C 1.491 177.835 176.300 0.074 0.000 0.982 80 D CA 1.479 55.564 54.000 0.142 0.000 0.828 80 D CB -0.509 40.350 40.800 0.099 0.000 0.967 80 D HN 0.068 nan 8.370 nan 0.000 0.464 81 D N -0.370 120.032 120.400 0.004 0.000 2.183 81 D HA -0.075 4.572 4.640 0.011 0.000 0.203 81 D C 1.907 178.135 176.300 -0.119 0.000 0.969 81 D CA 0.319 54.289 54.000 -0.049 0.000 0.842 81 D CB -0.131 40.624 40.800 -0.075 0.000 0.957 81 D HN 0.088 nan 8.370 nan 0.000 0.484 82 M N 0.832 120.306 119.600 -0.210 0.000 2.117 82 M HA -0.127 4.359 4.480 0.011 0.000 0.262 82 M C 1.855 177.946 176.300 -0.349 0.000 1.065 82 M CA 1.485 56.496 55.300 -0.483 0.000 1.114 82 M CB -0.171 31.972 32.600 -0.762 0.000 1.361 82 M HN -0.060 nan 8.290 nan 0.000 0.408 83 E N -0.294 119.955 120.200 0.082 0.000 2.085 83 E HA -0.252 4.105 4.350 0.011 0.000 0.194 83 E C 1.823 178.681 176.600 0.430 0.000 0.994 83 E CA 1.481 58.154 56.400 0.456 0.000 0.801 83 E CB -0.021 29.936 29.700 0.429 0.000 0.743 83 E HN 0.545 nan 8.360 nan 0.000 0.453 84 K N 0.166 120.691 120.400 0.209 0.000 2.057 84 K HA -0.140 4.187 4.320 0.011 0.000 0.207 84 K C 2.143 178.871 176.600 0.213 0.000 1.049 84 K CA 1.122 57.523 56.287 0.189 0.000 0.931 84 K CB -0.055 32.482 32.500 0.061 0.000 0.714 84 K HN 0.230 nan 8.250 nan 0.000 0.440 85 I N 0.046 120.650 120.570 0.057 0.000 2.252 85 I HA -0.253 3.924 4.170 0.011 0.000 0.245 85 I C 2.108 178.313 176.117 0.145 0.000 1.102 85 I CA 1.300 62.625 61.300 0.041 0.000 1.385 85 I CB -0.944 36.937 38.000 -0.197 0.000 1.064 85 I HN 0.329 nan 8.210 nan 0.000 0.414 86 W N 0.614 121.974 121.300 0.099 0.000 2.381 86 W HA -0.189 4.480 4.660 0.014 0.000 0.301 86 W C 2.731 179.135 176.519 -0.192 0.000 1.205 86 W CA 1.039 58.272 57.345 -0.188 0.000 1.285 86 W CB -1.490 27.846 29.460 -0.207 0.000 1.133 86 W HN 0.329 nan 8.180 nan 0.000 0.521 87 H N -0.699 118.629 119.070 0.430 0.000 2.319 87 H HA -0.224 4.338 4.556 0.010 0.000 0.299 87 H C 2.110 177.697 175.328 0.432 0.000 1.092 87 H CA 2.477 58.875 56.048 0.584 0.000 1.302 87 H CB -0.519 29.620 29.762 0.627 0.000 1.373 87 H HN 0.187 nan 8.280 nan 0.000 0.497 88 H N -0.126 119.159 119.070 0.358 0.000 2.352 88 H HA -0.095 4.469 4.556 0.012 0.000 0.299 88 H C 2.112 177.414 175.328 -0.044 0.000 1.097 88 H CA 2.497 58.634 56.048 0.148 0.000 1.311 88 H CB -0.066 29.726 29.762 0.051 0.000 1.377 88 H HN 0.266 nan 8.280 nan 0.000 0.504 89 T N -0.139 114.433 114.554 0.031 0.000 2.684 89 T HA -0.167 4.190 4.350 0.011 0.000 0.267 89 T C 1.774 176.317 174.700 -0.261 0.000 1.036 89 T CA 1.711 63.748 62.100 -0.105 0.000 1.148 89 T CB -0.485 68.321 68.868 -0.105 0.000 0.863 89 T HN 0.284 nan 8.240 nan 0.000 0.436 90 F N -0.613 119.197 119.950 -0.233 0.000 2.128 90 F HA 0.037 4.572 4.527 0.013 0.000 0.295 90 F C 2.086 177.572 175.800 -0.524 0.000 1.100 90 F CA 0.793 58.516 58.000 -0.462 0.000 1.260 90 F CB -0.222 38.367 39.000 -0.685 0.000 1.009 90 F HN 0.147 nan 8.300 nan 0.000 0.476 91 Y N -0.838 119.428 120.300 -0.057 0.000 2.503 91 Y HA 0.020 4.576 4.550 0.010 0.000 0.278 91 Y C 1.546 177.366 175.900 -0.133 0.000 1.111 91 Y CA 0.635 58.675 58.100 -0.100 0.000 1.270 91 Y CB -0.214 38.150 38.460 -0.160 0.000 1.063 91 Y HN 0.013 nan 8.280 nan 0.000 0.548 92 N N -1.367 117.235 118.700 -0.162 0.000 2.564 92 N HA -0.037 4.710 4.740 0.011 0.000 0.202 92 N C 1.473 176.761 175.510 -0.370 0.000 1.052 92 N CA 0.478 53.331 53.050 -0.327 0.000 0.872 92 N CB 0.276 38.347 38.487 -0.692 0.000 1.303 92 N HN 0.046 nan 8.380 nan 0.000 0.440 93 E N 0.666 120.590 120.200 -0.460 0.000 2.038 93 E HA 0.135 4.492 4.350 0.011 0.000 0.190 93 E C 1.813 178.313 176.600 -0.166 0.000 0.967 93 E CA 0.590 56.778 56.400 -0.354 0.000 0.816 93 E CB -0.049 29.357 29.700 -0.490 0.000 0.784 93 E HN 0.251 nan 8.360 nan 0.000 0.456 94 L N 0.113 121.247 121.223 -0.149 0.000 2.270 94 L HA 0.102 4.449 4.340 0.011 0.000 0.210 94 L C 0.384 177.256 176.870 0.003 0.000 1.104 94 L CA 0.159 54.958 54.840 -0.068 0.000 0.804 94 L CB -0.133 41.813 42.059 -0.190 0.000 0.937 94 L HN 0.072 nan 8.230 nan 0.000 0.450 95 R N 0.734 121.196 120.500 -0.063 0.000 3.079 95 R HA -0.121 4.226 4.340 0.011 0.000 0.254 95 R C -0.895 175.393 176.300 -0.020 0.000 0.900 95 R CA 0.441 56.518 56.100 -0.037 0.000 0.641 95 R CB -1.718 28.582 30.300 -0.000 0.000 1.307 95 R HN 0.306 nan 8.270 nan 0.000 0.477 96 V N -2.522 117.322 119.914 -0.118 0.000 3.001 96 V HA 0.922 5.048 4.120 0.011 0.000 0.314 96 V C 0.160 176.131 176.094 -0.205 0.000 1.099 96 V CA -0.656 61.593 62.300 -0.084 0.000 0.989 96 V CB 2.340 34.035 31.823 -0.212 0.000 1.040 96 V HN 0.368 nan 8.190 nan 0.000 0.434 97 A N 2.764 125.559 122.820 -0.042 0.000 2.302 97 A HA 0.725 5.052 4.320 0.011 0.000 0.295 97 A C -1.531 175.981 177.584 -0.120 0.000 1.235 97 A CA -1.499 50.483 52.037 -0.092 0.000 0.876 97 A CB 0.421 19.427 19.000 0.010 0.000 1.133 97 A HN 0.795 nan 8.150 nan 0.000 0.533 98 P HA -0.142 nan 4.420 nan 0.000 0.219 98 P C 0.740 177.904 177.300 -0.227 0.000 1.146 98 P CA 1.190 63.972 63.100 -0.530 0.000 0.808 98 P CB 0.253 31.317 31.700 -1.060 0.000 0.779 99 E N -0.146 119.974 120.200 -0.134 0.000 2.333 99 E HA -0.164 4.193 4.350 0.011 0.000 0.198 99 E C 1.498 178.031 176.600 -0.112 0.000 1.007 99 E CA 0.865 57.212 56.400 -0.089 0.000 0.845 99 E CB -0.603 29.070 29.700 -0.045 0.000 0.766 99 E HN 0.478 nan 8.360 nan 0.000 0.507 100 E N -0.357 119.762 120.200 -0.135 0.000 2.474 100 E HA 0.023 4.380 4.350 0.011 0.000 0.194 100 E C -0.153 176.130 176.600 -0.528 0.000 1.041 100 E CA 0.226 56.440 56.400 -0.309 0.000 0.874 100 E CB 0.300 29.762 29.700 -0.396 0.000 0.914 100 E HN 0.331 nan 8.360 nan 0.000 0.498 101 H N 0.362 119.347 119.070 -0.142 0.000 2.744 101 H HA 0.260 4.823 4.556 0.012 0.000 0.339 101 H C -2.591 172.590 175.328 -0.245 0.000 1.004 101 H CA -2.434 53.528 56.048 -0.144 0.000 1.257 101 H CB 1.573 31.292 29.762 -0.072 0.000 1.552 101 H HN -0.097 nan 8.280 nan 0.000 0.522 102 P HA -0.002 nan 4.420 nan 0.000 0.265 102 P C -0.334 176.751 177.300 -0.358 0.000 1.193 102 P CA 0.375 63.082 63.100 -0.654 0.000 0.765 102 P CB 0.617 31.454 31.700 -1.438 0.000 0.823 103 T N 4.046 118.497 114.554 -0.172 0.000 2.847 103 T HA 0.414 4.771 4.350 0.011 0.000 0.291 103 T C -0.433 174.473 174.700 0.343 0.000 0.998 103 T CA -0.487 61.666 62.100 0.088 0.000 0.967 103 T CB 0.389 69.270 68.868 0.023 0.000 0.954 103 T HN 0.240 nan 8.240 nan 0.000 0.441 104 L N 5.087 126.544 121.223 0.389 0.000 2.264 104 L HA 0.637 4.984 4.340 0.011 0.000 0.289 104 L C -1.338 175.593 176.870 0.101 0.000 1.044 104 L CA -0.656 54.364 54.840 0.300 0.000 0.807 104 L CB 0.375 42.516 42.059 0.137 0.000 1.192 104 L HN 0.512 nan 8.230 nan 0.000 0.425 105 L N 3.727 125.006 121.223 0.093 0.000 2.332 105 L HA 0.674 5.021 4.340 0.011 0.000 0.269 105 L C 0.400 177.306 176.870 0.061 0.000 1.016 105 L CA -0.276 54.593 54.840 0.049 0.000 0.809 105 L CB 2.135 44.203 42.059 0.015 0.000 1.280 105 L HN 0.669 nan 8.230 nan 0.000 0.447 106 T N -2.073 112.520 114.554 0.065 0.000 2.942 106 T HA 0.838 5.195 4.350 0.011 0.000 0.289 106 T C -0.778 173.965 174.700 0.071 0.000 1.044 106 T CA -0.740 61.387 62.100 0.045 0.000 1.023 106 T CB 1.962 70.843 68.868 0.022 0.000 1.123 106 T HN 0.742 nan 8.240 nan 0.000 0.512 107 E N 0.306 120.531 120.200 0.043 0.000 2.433 107 E HA 0.644 5.001 4.350 0.011 0.000 0.278 107 E C -0.834 175.770 176.600 0.007 0.000 0.976 107 E CA -1.640 54.791 56.400 0.052 0.000 0.793 107 E CB 1.607 31.352 29.700 0.076 0.000 1.311 107 E HN 0.876 nan 8.360 nan 0.000 0.460 108 A N 1.723 124.548 122.820 0.009 0.000 2.386 108 A HA 0.437 4.763 4.320 0.011 0.000 0.248 108 A C -2.239 175.278 177.584 -0.112 0.000 1.082 108 A CA -1.088 50.917 52.037 -0.054 0.000 0.789 108 A CB -0.502 18.512 19.000 0.024 0.000 1.025 108 A HN 0.469 nan 8.150 nan 0.000 0.490 109 P HA 0.249 nan 4.420 nan 0.000 0.266 109 P C 0.070 177.298 177.300 -0.120 0.000 1.195 109 P CA 0.256 63.210 63.100 -0.243 0.000 0.768 109 P CB 0.170 31.588 31.700 -0.469 0.000 0.838 110 L N -1.989 119.216 121.223 -0.030 0.000 4.291 110 L HA -0.269 4.078 4.340 0.011 0.000 0.413 110 L C 0.458 177.363 176.870 0.057 0.000 1.162 110 L CA -0.068 54.788 54.840 0.027 0.000 0.961 110 L CB -2.129 39.956 42.059 0.044 0.000 2.095 110 L HN 0.476 nan 8.230 nan 0.000 0.838 111 N N 1.931 120.667 118.700 0.060 0.000 2.447 111 N HA 0.237 4.984 4.740 0.011 0.000 0.263 111 N C -2.062 173.520 175.510 0.120 0.000 1.226 111 N CA -0.912 52.197 53.050 0.099 0.000 0.906 111 N CB 0.672 39.224 38.487 0.109 0.000 1.060 111 N HN -0.031 nan 8.380 nan 0.000 0.468 112 P HA 0.023 nan 4.420 nan 0.000 0.266 112 P C 0.404 177.802 177.300 0.163 0.000 1.195 112 P CA 0.004 63.183 63.100 0.131 0.000 0.768 112 P CB 0.571 32.354 31.700 0.138 0.000 0.838 113 K N 2.203 122.687 120.400 0.139 0.000 2.074 113 K HA -0.229 4.098 4.320 0.011 0.000 0.209 113 K C 1.919 178.674 176.600 0.257 0.000 1.048 113 K CA 2.016 58.434 56.287 0.218 0.000 0.926 113 K CB -0.558 31.942 32.500 0.001 0.000 0.713 113 K HN 0.488 nan 8.250 nan 0.000 0.444 114 A N 1.647 124.566 122.820 0.166 0.000 1.978 114 A HA -0.217 4.109 4.320 0.011 0.000 0.220 114 A C 1.716 179.379 177.584 0.132 0.000 1.170 114 A CA 1.914 54.027 52.037 0.127 0.000 0.636 114 A CB -0.531 18.521 19.000 0.087 0.000 0.810 114 A HN 0.284 nan 8.150 nan 0.000 0.448 115 N N -0.247 118.592 118.700 0.231 0.000 2.142 115 N HA -0.098 4.648 4.740 0.011 0.000 0.186 115 N C 1.814 177.530 175.510 0.344 0.000 1.023 115 N CA 1.458 54.741 53.050 0.389 0.000 0.852 115 N CB -0.328 38.435 38.487 0.460 0.000 0.998 115 N HN 0.550 nan 8.380 nan 0.000 0.424 116 R N 0.863 121.516 120.500 0.254 0.000 2.081 116 R HA -0.054 4.293 4.340 0.011 0.000 0.235 116 R C 1.813 178.181 176.300 0.114 0.000 1.131 116 R CA 1.180 57.391 56.100 0.185 0.000 0.960 116 R CB -0.320 30.075 30.300 0.160 0.000 0.856 116 R HN 0.439 nan 8.270 nan 0.000 0.436 117 E N 0.878 121.134 120.200 0.093 0.000 2.077 117 E HA -0.196 4.161 4.350 0.011 0.000 0.193 117 E C 1.994 178.626 176.600 0.053 0.000 0.989 117 E CA 1.031 57.464 56.400 0.055 0.000 0.800 117 E CB -0.009 29.736 29.700 0.075 0.000 0.746 117 E HN 0.229 nan 8.360 nan 0.000 0.452 118 K N 0.658 121.042 120.400 -0.027 0.000 2.057 118 K HA -0.138 4.189 4.320 0.011 0.000 0.207 118 K C 2.178 178.784 176.600 0.010 0.000 1.049 118 K CA 1.167 57.337 56.287 -0.195 0.000 0.931 118 K CB 0.008 32.043 32.500 -0.774 0.000 0.714 118 K HN 0.031 nan 8.250 nan 0.000 0.440 119 M N -0.063 119.677 119.600 0.233 0.000 2.088 119 M HA -0.230 4.257 4.480 0.011 0.000 0.256 119 M C 2.140 178.474 176.300 0.057 0.000 1.071 119 M CA 2.255 57.739 55.300 0.308 0.000 1.097 119 M CB -0.563 32.225 32.600 0.314 0.000 1.315 119 M HN 0.187 nan 8.290 nan 0.000 0.406 120 T N -0.446 114.144 114.554 0.061 0.000 2.708 120 T HA -0.237 4.120 4.350 0.011 0.000 0.266 120 T C 1.711 176.429 174.700 0.029 0.000 1.037 120 T CA 1.657 63.782 62.100 0.042 0.000 1.146 120 T CB -0.360 68.606 68.868 0.163 0.000 0.865 120 T HN 0.479 nan 8.240 nan 0.000 0.435 121 Q N 0.342 120.211 119.800 0.116 0.000 2.096 121 Q HA -0.098 4.249 4.340 0.011 0.000 0.204 121 Q C 2.277 178.297 176.000 0.035 0.000 0.982 121 Q CA 1.438 57.313 55.803 0.120 0.000 0.850 121 Q CB -0.320 28.514 28.738 0.159 0.000 0.901 121 Q HN 0.543 nan 8.270 nan 0.000 0.422 122 I N 0.067 120.676 120.570 0.065 0.000 2.252 122 I HA -0.287 3.890 4.170 0.011 0.000 0.245 122 I C 2.399 178.563 176.117 0.078 0.000 1.102 122 I CA 0.734 62.102 61.300 0.113 0.000 1.385 122 I CB -0.228 37.971 38.000 0.331 0.000 1.064 122 I HN 0.352 nan 8.210 nan 0.000 0.414 123 M N -0.221 119.354 119.600 -0.043 0.000 2.086 123 M HA -0.194 4.292 4.480 0.011 0.000 0.261 123 M C 2.386 178.562 176.300 -0.208 0.000 1.067 123 M CA 2.086 57.313 55.300 -0.122 0.000 1.116 123 M CB -1.037 31.316 32.600 -0.412 0.000 1.348 123 M HN 0.142 nan 8.290 nan 0.000 0.407 124 F N 0.492 120.297 119.950 -0.242 0.000 2.187 124 F HA -0.080 4.455 4.527 0.012 0.000 0.295 124 F C 2.418 178.091 175.800 -0.211 0.000 1.091 124 F CA 1.093 58.888 58.000 -0.340 0.000 1.308 124 F CB -0.480 38.005 39.000 -0.857 0.000 1.030 124 F HN 0.272 nan 8.300 nan 0.000 0.487 125 E N -1.188 119.016 120.200 0.006 0.000 2.140 125 E HA -0.047 4.309 4.350 0.011 0.000 0.191 125 E C 1.959 178.542 176.600 -0.028 0.000 0.973 125 E CA 1.348 57.767 56.400 0.031 0.000 0.829 125 E CB -0.131 29.614 29.700 0.074 0.000 0.781 125 E HN 0.239 nan 8.360 nan 0.000 0.466 126 T N 0.174 114.664 114.554 -0.106 0.000 2.901 126 T HA 0.034 4.391 4.350 0.011 0.000 0.252 126 T C 1.252 175.708 174.700 -0.406 0.000 1.035 126 T CA 0.697 62.619 62.100 -0.298 0.000 1.142 126 T CB -0.083 68.507 68.868 -0.465 0.000 0.869 126 T HN 0.061 nan 8.240 nan 0.000 0.442 127 F N 0.945 120.916 119.950 0.035 0.000 2.749 127 F HA 0.339 4.872 4.527 0.011 0.000 0.300 127 F C 1.126 176.854 175.800 -0.121 0.000 1.103 127 F CA -0.456 57.520 58.000 -0.041 0.000 1.342 127 F CB -0.127 38.815 39.000 -0.096 0.000 1.098 127 F HN 0.024 nan 8.300 nan 0.000 0.586 128 N N 0.904 119.630 118.700 0.043 0.000 2.735 128 N HA -0.184 4.563 4.740 0.011 0.000 0.248 128 N C -0.208 175.301 175.510 -0.002 0.000 1.083 128 N CA 0.620 53.691 53.050 0.035 0.000 0.703 128 N CB -1.402 37.103 38.487 0.031 0.000 1.005 128 N HN 0.158 nan 8.380 nan 0.000 0.550 129 V N -1.963 117.902 119.914 -0.082 0.000 2.872 129 V HA 0.249 4.375 4.120 0.011 0.000 0.307 129 V C -0.671 175.412 176.094 -0.019 0.000 1.072 129 V CA -0.275 61.933 62.300 -0.153 0.000 1.148 129 V CB 0.856 32.501 31.823 -0.296 0.000 0.954 129 V HN 0.083 nan 8.190 nan 0.000 0.490 130 P HA 0.249 nan 4.420 nan 0.000 0.227 130 P C 0.269 177.636 177.300 0.112 0.000 1.161 130 P CA 1.432 64.546 63.100 0.023 0.000 0.788 130 P CB 0.421 32.073 31.700 -0.081 0.000 0.822 131 A N -0.891 121.934 122.820 0.009 0.000 2.605 131 A HA 0.731 5.058 4.320 0.011 0.000 0.294 131 A C -1.236 176.313 177.584 -0.059 0.000 1.062 131 A CA -0.501 51.583 52.037 0.078 0.000 0.682 131 A CB 1.443 20.321 19.000 -0.203 0.000 1.278 131 A HN -0.019 nan 8.150 nan 0.000 0.410 132 M N 0.970 120.699 119.600 0.214 0.000 2.622 132 M HA 0.726 5.213 4.480 0.011 0.000 0.276 132 M C -2.397 174.252 176.300 0.581 0.000 1.265 132 M CA -0.447 54.972 55.300 0.198 0.000 0.850 132 M CB 2.300 34.691 32.600 -0.349 0.000 1.720 132 M HN 1.085 nan 8.290 nan 0.000 0.465 133 Y N 0.528 121.035 120.300 0.344 0.000 2.581 133 Y HA 0.656 5.212 4.550 0.011 0.000 0.337 133 Y C -2.010 173.961 175.900 0.118 0.000 1.108 133 Y CA -0.593 57.636 58.100 0.216 0.000 1.033 133 Y CB 1.817 40.399 38.460 0.203 0.000 1.318 133 Y HN 0.450 nan 8.280 nan 0.000 0.459 134 V N 4.427 124.243 119.914 -0.162 0.000 2.577 134 V HA 0.931 5.058 4.120 0.011 0.000 0.303 134 V C -1.285 174.797 176.094 -0.020 0.000 1.042 134 V CA -0.034 62.257 62.300 -0.015 0.000 0.872 134 V CB 1.118 32.931 31.823 -0.016 0.000 0.998 134 V HN 1.013 nan 8.190 nan 0.000 0.423 135 A N 6.597 129.488 122.820 0.119 0.000 2.355 135 A HA 0.833 5.160 4.320 0.011 0.000 0.324 135 A C -0.436 177.145 177.584 -0.006 0.000 1.117 135 A CA -0.833 51.259 52.037 0.092 0.000 0.785 135 A CB 1.102 20.146 19.000 0.072 0.000 1.254 135 A HN 0.854 nan 8.150 nan 0.000 0.453 136 I N 1.918 122.460 120.570 -0.046 0.000 2.556 136 I HA -0.045 4.132 4.170 0.011 0.000 0.284 136 I C 1.502 177.554 176.117 -0.110 0.000 1.114 136 I CA 0.161 61.417 61.300 -0.074 0.000 1.418 136 I CB 0.895 38.843 38.000 -0.086 0.000 1.394 136 I HN 0.903 nan 8.210 nan 0.000 0.552 137 Q N 4.599 124.349 119.800 -0.084 0.000 2.045 137 Q HA -0.252 4.095 4.340 0.011 0.000 0.206 137 Q C 2.264 178.204 176.000 -0.100 0.000 0.991 137 Q CA 2.247 58.005 55.803 -0.074 0.000 0.851 137 Q CB -0.183 28.533 28.738 -0.036 0.000 0.911 137 Q HN 0.911 nan 8.270 nan 0.000 0.418 138 A N 0.128 122.882 122.820 -0.109 0.000 1.972 138 A HA -0.147 4.179 4.320 0.011 0.000 0.219 138 A C 2.315 179.800 177.584 -0.165 0.000 1.169 138 A CA 1.379 53.352 52.037 -0.105 0.000 0.635 138 A CB -0.643 18.300 19.000 -0.095 0.000 0.810 138 A HN 0.233 nan 8.150 nan 0.000 0.446 139 V N 0.141 119.912 119.914 -0.239 0.000 2.343 139 V HA -0.251 3.875 4.120 0.011 0.000 0.247 139 V C 2.539 178.267 176.094 -0.609 0.000 1.051 139 V CA 1.903 63.942 62.300 -0.435 0.000 1.036 139 V CB -0.755 30.782 31.823 -0.475 0.000 0.654 139 V HN 0.585 nan 8.190 nan 0.000 0.451 140 L N 0.861 121.836 121.223 -0.414 0.000 2.083 140 L HA -0.159 4.187 4.340 0.011 0.000 0.209 140 L C 2.680 179.456 176.870 -0.156 0.000 1.083 140 L CA 1.901 56.554 54.840 -0.311 0.000 0.752 140 L CB -0.792 41.141 42.059 -0.210 0.000 0.899 140 L HN 0.559 nan 8.230 nan 0.000 0.433 141 S N -0.201 115.434 115.700 -0.109 0.000 2.428 141 S HA -0.149 4.327 4.470 0.011 0.000 0.230 141 S C 1.897 176.487 174.600 -0.016 0.000 1.014 141 S CA 0.586 58.766 58.200 -0.033 0.000 0.957 141 S CB -0.520 62.675 63.200 -0.009 0.000 0.784 141 S HN 0.267 nan 8.310 nan 0.000 0.499 142 L N 0.995 122.185 121.223 -0.054 0.000 2.017 142 L HA 0.017 4.363 4.340 0.011 0.000 0.208 142 L C 2.315 179.264 176.870 0.132 0.000 1.073 142 L CA 1.701 56.548 54.840 0.012 0.000 0.745 142 L CB -0.824 41.223 42.059 -0.021 0.000 0.894 142 L HN 0.391 nan 8.230 nan 0.000 0.432 143 Y N -1.065 119.191 120.300 -0.073 0.000 2.274 143 Y HA -0.247 4.310 4.550 0.012 0.000 0.290 143 Y C 2.491 178.343 175.900 -0.079 0.000 1.145 143 Y CA 0.184 58.229 58.100 -0.093 0.000 1.203 143 Y CB -0.339 38.038 38.460 -0.138 0.000 0.984 143 Y HN 0.381 nan 8.280 nan 0.000 0.533 144 A N -0.492 122.388 122.820 0.101 0.000 1.978 144 A HA -0.182 4.144 4.320 0.011 0.000 0.220 144 A C 2.236 179.845 177.584 0.042 0.000 1.170 144 A CA 1.891 53.957 52.037 0.047 0.000 0.636 144 A CB -0.673 18.352 19.000 0.042 0.000 0.810 144 A HN 0.312 nan 8.150 nan 0.000 0.448 145 S N -1.909 113.819 115.700 0.048 0.000 2.562 145 S HA 0.327 4.804 4.470 0.011 0.000 0.221 145 S C 1.411 176.026 174.600 0.026 0.000 0.975 145 S CA 0.911 59.133 58.200 0.037 0.000 0.918 145 S CB 0.019 63.242 63.200 0.040 0.000 0.772 145 S HN 1.617 nan 8.310 nan 0.000 0.531 146 G N 1.479 110.291 108.800 0.020 0.000 2.141 146 G HA2 -0.218 3.749 3.960 0.011 0.000 0.231 146 G HA3 -0.218 3.749 3.960 0.011 0.000 0.231 146 G C -0.036 174.852 174.900 -0.020 0.000 0.984 146 G CA -0.407 44.684 45.100 -0.015 0.000 0.660 146 G HN 0.440 nan 8.290 nan 0.000 0.525 147 R N -0.612 119.901 120.500 0.022 0.000 2.778 147 R HA 0.678 5.025 4.340 0.011 0.000 0.277 147 R C 1.323 177.671 176.300 0.080 0.000 0.977 147 R CA -0.056 56.059 56.100 0.027 0.000 0.950 147 R CB 1.228 31.553 30.300 0.041 0.000 1.165 147 R HN 0.266 nan 8.270 nan 0.000 0.474 148 T N -3.365 111.209 114.554 0.034 0.000 3.010 148 T HA 0.153 4.510 4.350 0.011 0.000 0.257 148 T C 0.365 175.088 174.700 0.038 0.000 1.020 148 T CA 0.029 62.188 62.100 0.098 0.000 0.938 148 T CB 0.488 69.354 68.868 -0.003 0.000 1.049 148 T HN 0.387 nan 8.240 nan 0.000 0.522 149 T N 0.947 115.493 114.554 -0.013 0.000 2.881 149 T HA 0.734 5.091 4.350 0.011 0.000 0.290 149 T C -0.179 174.532 174.700 0.019 0.000 1.000 149 T CA -0.200 61.881 62.100 -0.032 0.000 0.978 149 T CB 1.669 70.445 68.868 -0.154 0.000 0.997 149 T HN 0.695 nan 8.240 nan 0.000 0.443 150 G N 1.431 110.254 108.800 0.038 0.000 2.324 150 G HA2 0.452 4.418 3.960 0.011 0.000 0.293 150 G HA3 0.452 4.418 3.960 0.011 0.000 0.293 150 G C -2.175 172.736 174.900 0.019 0.000 1.297 150 G CA -0.790 44.331 45.100 0.034 0.000 0.853 150 G HN 0.843 nan 8.290 nan 0.000 0.535 151 I N 0.580 121.153 120.570 0.004 0.000 2.436 151 I HA 0.656 4.833 4.170 0.011 0.000 0.289 151 I C -0.665 175.450 176.117 -0.004 0.000 1.010 151 I CA -1.024 60.267 61.300 -0.015 0.000 1.098 151 I CB 1.640 39.610 38.000 -0.051 0.000 1.266 151 I HN 0.356 nan 8.210 nan 0.000 0.434 152 V N 7.737 127.645 119.914 -0.009 0.000 2.481 152 V HA 0.315 4.442 4.120 0.011 0.000 0.286 152 V C -0.267 175.832 176.094 0.008 0.000 1.042 152 V CA -0.657 61.643 62.300 -0.000 0.000 0.928 152 V CB 1.629 33.443 31.823 -0.015 0.000 0.986 152 V HN 0.555 nan 8.190 nan 0.000 0.462 153 L N 4.384 125.618 121.223 0.019 0.000 2.276 153 L HA 0.612 4.958 4.340 0.011 0.000 0.286 153 L C -0.675 176.211 176.870 0.026 0.000 1.024 153 L CA 0.180 55.033 54.840 0.021 0.000 0.826 153 L CB 1.052 43.122 42.059 0.020 0.000 1.211 153 L HN 0.672 nan 8.230 nan 0.000 0.422 154 D N 2.701 123.125 120.400 0.041 0.000 2.344 154 D HA 0.526 5.173 4.640 0.011 0.000 0.239 154 D C -1.292 175.039 176.300 0.052 0.000 1.064 154 D CA 0.144 54.173 54.000 0.048 0.000 0.829 154 D CB 1.529 42.362 40.800 0.055 0.000 1.129 154 D HN 0.423 nan 8.370 nan 0.000 0.506 155 S N 2.423 118.142 115.700 0.032 0.000 2.736 155 S HA 0.726 5.203 4.470 0.011 0.000 0.285 155 S C 0.018 174.628 174.600 0.017 0.000 1.163 155 S CA -0.383 57.827 58.200 0.017 0.000 1.025 155 S CB 0.689 63.893 63.200 0.005 0.000 1.030 155 S HN 0.522 nan 8.310 nan 0.000 0.486 156 G N 2.615 111.425 108.800 0.017 0.000 3.341 156 G HA2 0.282 4.249 3.960 0.011 0.000 0.177 156 G HA3 0.282 4.249 3.960 0.011 0.000 0.177 156 G C 0.153 175.052 174.900 -0.002 0.000 1.236 156 G CA -0.041 45.064 45.100 0.009 0.000 0.888 156 G HN 0.598 nan 8.290 nan 0.000 0.644 157 D N -1.385 119.008 120.400 -0.013 0.000 2.240 157 D HA 0.145 4.792 4.640 0.011 0.000 0.206 157 D C 2.122 178.391 176.300 -0.052 0.000 0.963 157 D CA 1.436 55.417 54.000 -0.032 0.000 0.863 157 D CB 0.095 40.871 40.800 -0.040 0.000 0.973 157 D HN 0.364 nan 8.370 nan 0.000 0.501 158 G N -0.695 108.079 108.800 -0.043 0.000 2.759 158 G HA2 0.335 4.302 3.960 0.011 0.000 0.208 158 G HA3 0.335 4.302 3.960 0.011 0.000 0.208 158 G C -0.156 174.803 174.900 0.097 0.000 1.076 158 G CA 0.136 45.209 45.100 -0.044 0.000 0.789 158 G HN 0.191 nan 8.290 nan 0.000 0.546 159 V N -0.051 119.886 119.914 0.039 0.000 3.120 159 V HA 0.692 4.819 4.120 0.011 0.000 0.303 159 V C -1.461 174.588 176.094 -0.075 0.000 1.238 159 V CA -0.420 61.867 62.300 -0.022 0.000 1.008 159 V CB 2.381 34.197 31.823 -0.011 0.000 1.064 159 V HN 0.038 nan 8.190 nan 0.000 0.434 160 T N 3.674 118.113 114.554 -0.192 0.000 2.841 160 T HA 0.732 5.089 4.350 0.011 0.000 0.283 160 T C -1.383 173.141 174.700 -0.293 0.000 1.000 160 T CA -0.245 61.763 62.100 -0.154 0.000 0.977 160 T CB 1.090 69.880 68.868 -0.130 0.000 0.979 160 T HN 0.802 nan 8.240 nan 0.000 0.446 161 H N 1.121 120.167 119.070 -0.040 0.000 2.768 161 H HA 0.483 5.046 4.556 0.011 0.000 0.371 161 H C -0.627 174.673 175.328 -0.047 0.000 1.151 161 H CA -0.831 55.191 56.048 -0.044 0.000 1.165 161 H CB 1.274 31.016 29.762 -0.034 0.000 1.722 161 H HN 0.480 nan 8.280 nan 0.000 0.543 162 N N 0.966 119.716 118.700 0.083 0.000 2.424 162 N HA 0.440 5.187 4.740 0.011 0.000 0.271 162 N C -1.408 174.111 175.510 0.015 0.000 0.985 162 N CA -0.538 52.526 53.050 0.024 0.000 0.921 162 N CB 1.930 40.407 38.487 -0.018 0.000 1.149 162 N HN 0.148 nan 8.380 nan 0.000 0.492 163 V N 3.331 123.241 119.914 -0.007 0.000 2.340 163 V HA 0.412 4.539 4.120 0.011 0.000 0.277 163 V C -2.290 173.780 176.094 -0.041 0.000 1.017 163 V CA -1.710 60.568 62.300 -0.037 0.000 0.820 163 V CB 1.136 32.923 31.823 -0.059 0.000 1.028 163 V HN 0.590 nan 8.190 nan 0.000 0.436 164 P HA 0.507 nan 4.420 nan 0.000 0.280 164 P C -0.726 176.577 177.300 0.006 0.000 1.244 164 P CA -0.097 62.983 63.100 -0.035 0.000 0.784 164 P CB 1.326 32.984 31.700 -0.069 0.000 0.913 165 I N 3.137 123.738 120.570 0.051 0.000 2.534 165 I HA 0.314 4.491 4.170 0.011 0.000 0.288 165 I C -1.011 175.210 176.117 0.175 0.000 1.077 165 I CA -0.850 60.506 61.300 0.093 0.000 1.051 165 I CB 2.080 40.096 38.000 0.026 0.000 1.234 165 I HN 0.283 nan 8.210 nan 0.000 0.425 166 Y N 5.634 126.010 120.300 0.126 0.000 2.328 166 Y HA 0.315 4.871 4.550 0.011 0.000 0.333 166 Y C 0.331 176.376 175.900 0.243 0.000 0.958 166 Y CA -0.413 57.775 58.100 0.146 0.000 1.167 166 Y CB 0.979 39.512 38.460 0.120 0.000 1.151 166 Y HN 0.575 nan 8.280 nan 0.000 0.470 167 E N 4.397 124.461 120.200 -0.227 0.000 2.269 167 E HA -0.269 4.087 4.350 0.011 0.000 0.223 167 E C 1.105 177.774 176.600 0.116 0.000 1.244 167 E CA 1.425 57.794 56.400 -0.052 0.000 0.713 167 E CB -1.419 28.271 29.700 -0.017 0.000 1.178 167 E HN 1.222 nan 8.360 nan 0.000 0.370 168 G N -1.125 107.735 108.800 0.100 0.000 2.225 168 G HA2 -0.379 3.587 3.960 0.011 0.000 0.254 168 G HA3 -0.379 3.587 3.960 0.011 0.000 0.254 168 G C -0.002 174.840 174.900 -0.096 0.000 0.988 168 G CA 0.377 45.492 45.100 0.026 0.000 0.625 168 G HN 0.295 nan 8.290 nan 0.000 0.527 169 Y N 2.004 122.389 120.300 0.141 0.000 2.452 169 Y HA 0.604 5.161 4.550 0.012 0.000 0.348 169 Y C 1.052 177.011 175.900 0.098 0.000 0.985 169 Y CA -0.249 57.940 58.100 0.147 0.000 1.214 169 Y CB 0.955 39.530 38.460 0.191 0.000 1.136 169 Y HN 0.483 nan 8.280 nan 0.000 0.523 170 A N 4.838 127.753 122.820 0.158 0.000 2.498 170 A HA 0.309 4.636 4.320 0.011 0.000 0.239 170 A C -0.286 177.361 177.584 0.106 0.000 1.068 170 A CA -0.331 51.756 52.037 0.083 0.000 0.766 170 A CB 0.035 19.044 19.000 0.015 0.000 1.003 170 A HN 0.852 nan 8.150 nan 0.000 0.497 171 L N 4.224 125.460 121.223 0.023 0.000 2.287 171 L HA 0.246 4.593 4.340 0.011 0.000 0.280 171 L C -1.716 175.055 176.870 -0.165 0.000 1.055 171 L CA -1.636 53.179 54.840 -0.042 0.000 0.863 171 L CB 1.403 43.380 42.059 -0.137 0.000 1.245 171 L HN 0.536 nan 8.230 nan 0.000 0.432 172 P HA -0.179 nan 4.420 nan 0.000 0.218 172 P C 1.352 178.626 177.300 -0.043 0.000 1.149 172 P CA 1.233 64.327 63.100 -0.010 0.000 0.817 172 P CB -0.073 31.664 31.700 0.061 0.000 0.785 173 H N -1.102 117.968 119.070 0.001 0.000 2.521 173 H HA 0.220 4.783 4.556 0.012 0.000 0.286 173 H C 1.222 176.541 175.328 -0.016 0.000 1.034 173 H CA 1.329 57.371 56.048 -0.010 0.000 1.278 173 H CB -0.595 29.155 29.762 -0.019 0.000 1.386 173 H HN 0.079 nan 8.280 nan 0.000 0.567 174 A N 1.200 123.708 122.820 -0.520 0.000 2.390 174 A HA 0.289 4.616 4.320 0.011 0.000 0.232 174 A C 1.040 178.517 177.584 -0.178 0.000 1.233 174 A CA -0.511 51.324 52.037 -0.337 0.000 0.907 174 A CB 0.076 18.814 19.000 -0.437 0.000 0.967 174 A HN 0.196 nan 8.150 nan 0.000 0.512 175 I N 2.148 122.637 120.570 -0.135 0.000 2.648 175 I HA 0.070 4.247 4.170 0.011 0.000 0.284 175 I C -0.128 175.983 176.117 -0.010 0.000 1.153 175 I CA 0.428 61.698 61.300 -0.051 0.000 1.426 175 I CB 0.755 38.740 38.000 -0.025 0.000 1.381 175 I HN 0.230 nan 8.210 nan 0.000 0.571 176 M N 7.062 126.669 119.600 0.012 0.000 2.294 176 M HA 0.421 4.907 4.480 0.011 0.000 0.335 176 M C -0.400 175.914 176.300 0.023 0.000 1.079 176 M CA -0.463 54.835 55.300 -0.002 0.000 0.982 176 M CB 1.592 34.168 32.600 -0.041 0.000 1.651 176 M HN 0.520 nan 8.290 nan 0.000 0.437 177 R N 3.616 124.091 120.500 -0.041 0.000 2.445 177 R HA 0.795 5.142 4.340 0.011 0.000 0.308 177 R C -1.766 174.393 176.300 -0.235 0.000 0.961 177 R CA -0.458 55.504 56.100 -0.229 0.000 0.862 177 R CB 1.185 31.393 30.300 -0.154 0.000 1.144 177 R HN 0.799 nan 8.270 nan 0.000 0.447 178 L N 3.786 124.832 121.223 -0.295 0.000 2.356 178 L HA 0.356 4.703 4.340 0.011 0.000 0.277 178 L C -0.796 175.923 176.870 -0.251 0.000 0.996 178 L CA -1.024 53.678 54.840 -0.231 0.000 0.822 178 L CB 2.215 44.158 42.059 -0.193 0.000 1.256 178 L HN 0.623 nan 8.230 nan 0.000 0.413 179 D N 4.380 124.630 120.400 -0.251 0.000 2.713 179 D HA 0.350 4.997 4.640 0.011 0.000 0.229 179 D C -0.713 175.495 176.300 -0.155 0.000 1.136 179 D CA 0.200 54.034 54.000 -0.276 0.000 1.010 179 D CB 0.553 41.046 40.800 -0.511 0.000 1.084 179 D HN 0.070 nan 8.370 nan 0.000 0.495 180 L N 0.900 122.050 121.223 -0.122 0.000 2.611 180 L HA 0.644 4.991 4.340 0.011 0.000 0.263 180 L C -1.321 175.501 176.870 -0.080 0.000 0.969 180 L CA -0.441 54.340 54.840 -0.098 0.000 0.894 180 L CB 1.118 43.098 42.059 -0.133 0.000 1.229 180 L HN 0.128 nan 8.230 nan 0.000 0.416 181 A N 3.003 125.799 122.820 -0.040 0.000 3.613 181 A HA 0.770 5.097 4.320 0.011 0.000 0.276 181 A C 0.901 178.489 177.584 0.006 0.000 1.115 181 A CA 0.028 52.053 52.037 -0.020 0.000 0.652 181 A CB -0.180 18.811 19.000 -0.015 0.000 1.498 181 A HN 0.872 nan 8.150 nan 0.000 0.710 182 G N -0.487 108.323 108.800 0.017 0.000 2.422 182 G HA2 -0.155 3.812 3.960 0.011 0.000 0.218 182 G HA3 -0.155 3.812 3.960 0.011 0.000 0.218 182 G C 1.448 176.360 174.900 0.021 0.000 1.146 182 G CA 1.317 46.441 45.100 0.041 0.000 0.769 182 G HN 0.687 nan 8.290 nan 0.000 0.547 183 R N 0.327 120.817 120.500 -0.018 0.000 2.096 183 R HA -0.079 4.268 4.340 0.011 0.000 0.235 183 R C 2.017 178.311 176.300 -0.010 0.000 1.127 183 R CA 1.619 57.697 56.100 -0.037 0.000 0.968 183 R CB -0.178 30.055 30.300 -0.111 0.000 0.861 183 R HN 0.268 nan 8.270 nan 0.000 0.440 184 D N 0.452 120.851 120.400 -0.001 0.000 2.144 184 D HA -0.159 4.488 4.640 0.011 0.000 0.200 184 D C 1.965 178.301 176.300 0.060 0.000 0.978 184 D CA 1.005 55.016 54.000 0.017 0.000 0.833 184 D CB -0.041 40.755 40.800 -0.007 0.000 0.961 184 D HN 0.306 nan 8.370 nan 0.000 0.470 185 L N 0.760 122.021 121.223 0.064 0.000 2.093 185 L HA -0.121 4.226 4.340 0.011 0.000 0.208 185 L C 2.567 179.509 176.870 0.119 0.000 1.085 185 L CA 0.971 55.881 54.840 0.116 0.000 0.755 185 L CB -0.626 41.506 42.059 0.122 0.000 0.904 185 L HN -0.003 nan 8.230 nan 0.000 0.435 186 T N -0.806 113.788 114.554 0.066 0.000 2.708 186 T HA -0.186 4.170 4.350 0.011 0.000 0.266 186 T C 1.460 176.173 174.700 0.022 0.000 1.037 186 T CA 1.572 63.684 62.100 0.019 0.000 1.146 186 T CB -0.237 68.627 68.868 -0.006 0.000 0.865 186 T HN 0.299 nan 8.240 nan 0.000 0.435 187 D N -0.019 120.408 120.400 0.045 0.000 2.149 187 D HA -0.082 4.565 4.640 0.011 0.000 0.198 187 D C 1.711 178.069 176.300 0.096 0.000 0.990 187 D CA 0.906 54.939 54.000 0.055 0.000 0.839 187 D CB -0.380 40.452 40.800 0.054 0.000 0.948 187 D HN 0.404 nan 8.370 nan 0.000 0.460 188 Y N 1.117 121.413 120.300 -0.006 0.000 2.200 188 Y HA -0.131 4.426 4.550 0.011 0.000 0.290 188 Y C 2.070 177.964 175.900 -0.010 0.000 1.137 188 Y CA 0.746 58.845 58.100 -0.001 0.000 1.163 188 Y CB -0.474 37.992 38.460 0.009 0.000 0.988 188 Y HN -0.082 nan 8.280 nan 0.000 0.518 189 L N 0.157 121.322 121.223 -0.097 0.000 2.046 189 L HA -0.228 4.119 4.340 0.011 0.000 0.208 189 L C 2.204 178.976 176.870 -0.165 0.000 1.077 189 L CA 1.890 56.613 54.840 -0.195 0.000 0.747 189 L CB -0.772 41.218 42.059 -0.115 0.000 0.896 189 L HN 0.316 nan 8.230 nan 0.000 0.432 190 M N -0.729 118.816 119.600 -0.090 0.000 2.106 190 M HA -0.282 4.205 4.480 0.011 0.000 0.259 190 M C 2.325 178.619 176.300 -0.009 0.000 1.068 190 M CA 2.174 57.466 55.300 -0.014 0.000 1.100 190 M CB -0.477 32.137 32.600 0.024 0.000 1.351 190 M HN 0.230 nan 8.290 nan 0.000 0.404 191 K N 1.389 121.748 120.400 -0.067 0.000 2.025 191 K HA -0.155 4.172 4.320 0.011 0.000 0.207 191 K C 1.795 178.311 176.600 -0.140 0.000 1.049 191 K CA 1.583 57.825 56.287 -0.074 0.000 0.933 191 K CB -0.283 32.189 32.500 -0.046 0.000 0.714 191 K HN 0.530 nan 8.250 nan 0.000 0.438 192 I N -1.458 118.938 120.570 -0.290 0.000 2.546 192 I HA -0.124 4.053 4.170 0.011 0.000 0.255 192 I C 1.783 177.827 176.117 -0.123 0.000 1.163 192 I CA 0.879 62.013 61.300 -0.278 0.000 1.457 192 I CB -0.264 37.448 38.000 -0.479 0.000 1.092 192 I HN 0.059 nan 8.210 nan 0.000 0.434 193 L N 1.231 122.420 121.223 -0.057 0.000 2.191 193 L HA -0.126 4.221 4.340 0.011 0.000 0.212 193 L C 2.594 179.543 176.870 0.133 0.000 1.103 193 L CA 1.411 56.309 54.840 0.098 0.000 0.769 193 L CB -0.772 41.394 42.059 0.179 0.000 0.908 193 L HN 0.305 nan 8.230 nan 0.000 0.438 194 T N -0.507 114.083 114.554 0.060 0.000 2.822 194 T HA -0.216 4.141 4.350 0.011 0.000 0.270 194 T C 1.590 176.273 174.700 -0.029 0.000 1.064 194 T CA 1.416 63.524 62.100 0.013 0.000 1.131 194 T CB -0.189 68.679 68.868 -0.001 0.000 0.858 194 T HN 0.486 nan 8.240 nan 0.000 0.483 195 E N 1.155 121.331 120.200 -0.040 0.000 2.038 195 E HA -0.139 4.218 4.350 0.011 0.000 0.195 195 E C 2.169 178.725 176.600 -0.073 0.000 1.000 195 E CA 0.975 57.341 56.400 -0.056 0.000 0.803 195 E CB -0.186 29.476 29.700 -0.063 0.000 0.750 195 E HN 0.448 nan 8.360 nan 0.000 0.448 196 R N -0.217 120.241 120.500 -0.070 0.000 2.328 196 R HA 0.070 4.416 4.340 0.011 0.000 0.200 196 R C 0.979 177.083 176.300 -0.326 0.000 0.983 196 R CA 0.514 56.520 56.100 -0.158 0.000 1.062 196 R CB 0.230 30.466 30.300 -0.106 0.000 0.956 196 R HN 0.341 nan 8.270 nan 0.000 0.479 197 G N -0.091 108.569 108.800 -0.233 0.000 2.159 197 G HA2 -0.270 3.697 3.960 0.011 0.000 0.227 197 G HA3 -0.270 3.697 3.960 0.011 0.000 0.227 197 G C -0.456 174.258 174.900 -0.310 0.000 0.986 197 G CA -0.515 44.425 45.100 -0.267 0.000 0.651 197 G HN 0.284 nan 8.290 nan 0.000 0.523 198 Y N 1.556 121.834 120.300 -0.036 0.000 2.383 198 Y HA 0.610 5.168 4.550 0.013 0.000 0.344 198 Y C 0.801 176.622 175.900 -0.132 0.000 0.986 198 Y CA -0.542 57.503 58.100 -0.093 0.000 1.175 198 Y CB 1.757 40.252 38.460 0.058 0.000 1.152 198 Y HN 0.146 nan 8.280 nan 0.000 0.511 199 S N 5.511 121.127 115.700 -0.140 0.000 2.434 199 S HA 0.554 5.030 4.470 0.011 0.000 0.318 199 S C -1.089 173.350 174.600 -0.268 0.000 1.062 199 S CA -0.494 57.630 58.200 -0.127 0.000 1.116 199 S CB -0.656 62.487 63.200 -0.095 0.000 0.977 199 S HN 0.431 nan 8.310 nan 0.000 0.480 200 F N 3.966 123.930 119.950 0.023 0.000 2.444 200 F HA 0.538 5.062 4.527 -0.006 0.000 0.342 200 F C 0.781 176.583 175.800 0.003 0.000 1.121 200 F CA -0.557 57.447 58.000 0.008 0.000 0.997 200 F CB 2.012 41.004 39.000 -0.013 0.000 1.130 200 F HN 0.387 nan 8.300 nan 0.000 0.454 201 V N -0.298 119.709 119.914 0.156 0.000 3.141 201 V HA -0.001 4.126 4.120 0.011 0.000 0.225 201 V C 0.796 176.936 176.094 0.077 0.000 1.352 201 V CA 0.660 63.013 62.300 0.088 0.000 1.316 201 V CB 0.620 32.470 31.823 0.044 0.000 1.126 201 V HN 0.779 nan 8.190 nan 0.000 0.493 202 T N -1.609 112.991 114.554 0.076 0.000 2.754 202 T HA 0.089 4.446 4.350 0.011 0.000 0.286 202 T C 1.258 175.996 174.700 0.064 0.000 0.997 202 T CA 0.662 62.798 62.100 0.060 0.000 0.982 202 T CB 1.002 69.901 68.868 0.052 0.000 1.027 202 T HN 0.188 nan 8.240 nan 0.000 0.529 203 T N 1.112 115.697 114.554 0.051 0.000 2.720 203 T HA -0.069 4.288 4.350 0.011 0.000 0.268 203 T C 2.373 177.102 174.700 0.049 0.000 1.037 203 T CA 1.498 63.628 62.100 0.050 0.000 1.144 203 T CB -0.891 68.003 68.868 0.043 0.000 0.864 203 T HN 0.787 nan 8.240 nan 0.000 0.444 204 A N 1.335 124.184 122.820 0.048 0.000 1.930 204 A HA -0.095 4.232 4.320 0.011 0.000 0.217 204 A C 2.182 179.809 177.584 0.071 0.000 1.175 204 A CA 1.518 53.585 52.037 0.050 0.000 0.627 204 A CB -0.466 18.561 19.000 0.046 0.000 0.815 204 A HN 0.558 nan 8.150 nan 0.000 0.443 205 E N -0.865 119.399 120.200 0.107 0.000 2.152 205 E HA -0.151 4.206 4.350 0.011 0.000 0.192 205 E C 2.209 178.859 176.600 0.083 0.000 0.983 205 E CA 0.902 57.414 56.400 0.186 0.000 0.818 205 E CB -0.118 29.758 29.700 0.294 0.000 0.758 205 E HN 0.607 nan 8.360 nan 0.000 0.467 206 R N 1.100 121.634 120.500 0.056 0.000 2.105 206 R HA -0.184 4.163 4.340 0.011 0.000 0.239 206 R C 1.884 178.162 176.300 -0.036 0.000 1.135 206 R CA 1.389 57.490 56.100 0.002 0.000 0.967 206 R CB 0.097 30.413 30.300 0.026 0.000 0.861 206 R HN 0.047 nan 8.270 nan 0.000 0.442 207 E N 0.516 120.711 120.200 -0.007 0.000 2.110 207 E HA -0.183 4.174 4.350 0.011 0.000 0.193 207 E C 2.047 178.617 176.600 -0.051 0.000 0.988 207 E CA 1.192 57.584 56.400 -0.014 0.000 0.804 207 E CB -0.166 29.543 29.700 0.014 0.000 0.745 207 E HN 0.496 nan 8.360 nan 0.000 0.458 208 I N 0.561 121.092 120.570 -0.065 0.000 2.179 208 I HA -0.241 3.935 4.170 0.011 0.000 0.242 208 I C 2.373 178.277 176.117 -0.355 0.000 1.088 208 I CA 0.822 62.044 61.300 -0.130 0.000 1.357 208 I CB -0.249 37.711 38.000 -0.067 0.000 1.051 208 I HN -0.065 nan 8.210 nan 0.000 0.409 209 V N 0.723 120.374 119.914 -0.438 0.000 2.427 209 V HA -0.244 3.883 4.120 0.011 0.000 0.248 209 V C 2.596 178.516 176.094 -0.290 0.000 1.051 209 V CA 1.651 63.648 62.300 -0.505 0.000 1.048 209 V CB -0.824 30.721 31.823 -0.465 0.000 0.666 209 V HN 0.415 nan 8.190 nan 0.000 0.456 210 R N 0.372 120.768 120.500 -0.172 0.000 2.096 210 R HA -0.276 4.070 4.340 0.011 0.000 0.240 210 R C 2.088 178.325 176.300 -0.105 0.000 1.139 210 R CA 2.532 58.572 56.100 -0.099 0.000 0.952 210 R CB -0.451 29.819 30.300 -0.050 0.000 0.854 210 R HN 0.596 nan 8.270 nan 0.000 0.436 211 D N -0.169 120.162 120.400 -0.116 0.000 2.117 211 D HA -0.116 4.530 4.640 0.011 0.000 0.197 211 D C 1.942 178.160 176.300 -0.137 0.000 0.987 211 D CA 1.386 55.348 54.000 -0.062 0.000 0.829 211 D CB 0.009 40.837 40.800 0.047 0.000 0.961 211 D HN 0.315 nan 8.370 nan 0.000 0.460 212 I N 0.365 120.676 120.570 -0.431 0.000 2.163 212 I HA -0.271 3.906 4.170 0.011 0.000 0.243 212 I C 2.490 178.484 176.117 -0.205 0.000 1.085 212 I CA 1.111 62.076 61.300 -0.558 0.000 1.347 212 I CB -0.376 37.159 38.000 -0.775 0.000 1.044 212 I HN 0.077 nan 8.210 nan 0.000 0.408 213 K N 1.414 121.724 120.400 -0.150 0.000 2.032 213 K HA -0.240 4.087 4.320 0.011 0.000 0.209 213 K C 1.914 178.540 176.600 0.042 0.000 1.048 213 K CA 1.919 58.204 56.287 -0.003 0.000 0.927 213 K CB -0.091 32.421 32.500 0.021 0.000 0.712 213 K HN 0.368 nan 8.250 nan 0.000 0.441 214 E N 0.055 120.240 120.200 -0.026 0.000 2.150 214 E HA -0.153 4.204 4.350 0.011 0.000 0.193 214 E C 1.909 178.503 176.600 -0.009 0.000 0.985 214 E CA 1.131 57.496 56.400 -0.058 0.000 0.814 214 E CB 0.148 29.808 29.700 -0.067 0.000 0.752 214 E HN 0.312 nan 8.360 nan 0.000 0.466 215 K N -0.161 120.261 120.400 0.036 0.000 2.284 215 K HA 0.124 4.451 4.320 0.011 0.000 0.198 215 K C 1.669 178.336 176.600 0.110 0.000 1.048 215 K CA 0.436 56.772 56.287 0.082 0.000 0.987 215 K CB 0.504 33.094 32.500 0.149 0.000 0.800 215 K HN 0.046 nan 8.250 nan 0.000 0.486 216 L N -0.233 121.060 121.223 0.116 0.000 2.781 216 L HA 0.197 4.544 4.340 0.011 0.000 0.245 216 L C 0.262 177.280 176.870 0.248 0.000 1.118 216 L CA -0.398 54.539 54.840 0.162 0.000 0.918 216 L CB 0.919 43.051 42.059 0.122 0.000 1.246 216 L HN 0.062 nan 8.230 nan 0.000 0.526 217 C N 0.674 120.125 119.300 0.251 0.000 2.534 217 C HA 0.438 4.905 4.460 0.011 0.000 0.385 217 C C -0.057 175.234 174.990 0.501 0.000 1.264 217 C CA -0.394 58.814 59.018 0.317 0.000 2.342 217 C CB -0.126 27.816 27.740 0.336 0.000 2.564 217 C HN 0.389 nan 8.230 nan 0.000 0.603 218 Y N -1.244 119.231 120.300 0.292 0.000 2.656 218 Y HA 0.689 5.245 4.550 0.010 0.000 0.334 218 Y C -1.237 174.783 175.900 0.199 0.000 1.179 218 Y CA -1.331 56.932 58.100 0.271 0.000 1.050 218 Y CB 0.415 38.994 38.460 0.198 0.000 1.308 218 Y HN 0.276 nan 8.280 nan 0.000 0.456 219 V N 2.918 123.005 119.914 0.289 0.000 2.383 219 V HA 0.698 4.825 4.120 0.011 0.000 0.275 219 V C 0.475 176.675 176.094 0.177 0.000 1.036 219 V CA -0.318 62.060 62.300 0.130 0.000 0.889 219 V CB 0.684 32.585 31.823 0.131 0.000 0.985 219 V HN 1.022 nan 8.190 nan 0.000 0.459 220 A N 4.265 127.120 122.820 0.058 0.000 2.425 220 A HA 0.383 4.710 4.320 0.011 0.000 0.249 220 A C 0.935 178.487 177.584 -0.054 0.000 1.084 220 A CA -0.246 51.796 52.037 0.008 0.000 0.781 220 A CB 0.283 19.166 19.000 -0.195 0.000 1.019 220 A HN 0.863 nan 8.150 nan 0.000 0.490 221 L N 0.868 122.060 121.223 -0.052 0.000 2.093 221 L HA 0.033 4.380 4.340 0.011 0.000 0.208 221 L C 0.439 177.245 176.870 -0.107 0.000 1.085 221 L CA 2.095 56.880 54.840 -0.092 0.000 0.755 221 L CB -0.110 41.912 42.059 -0.062 0.000 0.904 221 L HN 0.755 nan 8.230 nan 0.000 0.435 222 D N -1.620 118.728 120.400 -0.085 0.000 2.420 222 D HA 0.020 4.667 4.640 0.011 0.000 0.255 222 D C 0.689 176.967 176.300 -0.037 0.000 1.185 222 D CA -0.481 53.483 54.000 -0.060 0.000 0.904 222 D CB 0.543 41.304 40.800 -0.065 0.000 1.102 222 D HN 0.085 nan 8.370 nan 0.000 0.534 223 F N 3.679 123.559 119.950 -0.116 0.000 2.102 223 F HA -0.114 4.419 4.527 0.010 0.000 0.298 223 F C 1.775 177.589 175.800 0.022 0.000 1.105 223 F CA 1.459 59.434 58.000 -0.042 0.000 1.239 223 F CB 0.382 39.405 39.000 0.038 0.000 0.991 223 F HN 0.317 nan 8.300 nan 0.000 0.474 224 E N 0.213 120.398 120.200 -0.025 0.000 2.110 224 E HA -0.235 4.121 4.350 0.011 0.000 0.193 224 E C 1.905 178.410 176.600 -0.158 0.000 0.988 224 E CA 1.247 57.580 56.400 -0.112 0.000 0.804 224 E CB -0.732 28.992 29.700 0.039 0.000 0.745 224 E HN 0.455 nan 8.360 nan 0.000 0.458 225 N N 0.974 119.600 118.700 -0.124 0.000 2.188 225 N HA -0.169 4.578 4.740 0.011 0.000 0.184 225 N C 1.708 177.114 175.510 -0.173 0.000 1.018 225 N CA 1.287 54.266 53.050 -0.119 0.000 0.858 225 N CB 0.025 38.458 38.487 -0.090 0.000 0.989 225 N HN -0.005 nan 8.380 nan 0.000 0.426 226 E N -0.558 119.469 120.200 -0.289 0.000 2.110 226 E HA -0.101 4.255 4.350 0.011 0.000 0.193 226 E C 1.751 178.211 176.600 -0.234 0.000 0.988 226 E CA 1.091 57.225 56.400 -0.443 0.000 0.804 226 E CB -0.040 29.060 29.700 -0.999 0.000 0.745 226 E HN 0.316 nan 8.360 nan 0.000 0.458 227 M N -0.221 119.248 119.600 -0.217 0.000 2.099 227 M HA -0.045 4.442 4.480 0.011 0.000 0.262 227 M C 2.366 178.640 176.300 -0.043 0.000 1.067 227 M CA 1.600 56.860 55.300 -0.067 0.000 1.124 227 M CB -1.206 31.218 32.600 -0.294 0.000 1.353 227 M HN 0.243 nan 8.290 nan 0.000 0.410 228 A N -0.685 122.087 122.820 -0.080 0.000 2.024 228 A HA -0.123 4.204 4.320 0.011 0.000 0.220 228 A C 2.259 179.827 177.584 -0.026 0.000 1.164 228 A CA 2.056 54.065 52.037 -0.046 0.000 0.643 228 A CB -0.908 18.064 19.000 -0.047 0.000 0.806 228 A HN 0.507 nan 8.150 nan 0.000 0.451 229 T N -0.944 113.592 114.554 -0.030 0.000 3.054 229 T HA 0.282 4.638 4.350 0.011 0.000 0.259 229 T C 2.083 176.797 174.700 0.025 0.000 1.092 229 T CA 0.840 62.931 62.100 -0.015 0.000 1.121 229 T CB -0.039 68.802 68.868 -0.044 0.000 0.912 229 T HN 0.541 nan 8.240 nan 0.000 0.489 230 A N 1.509 124.368 122.820 0.064 0.000 1.898 230 A HA 0.394 4.720 4.320 0.011 0.000 0.214 230 A C 2.498 180.126 177.584 0.073 0.000 1.183 230 A CA 1.242 53.352 52.037 0.122 0.000 0.622 230 A CB -0.937 18.183 19.000 0.199 0.000 0.824 230 A HN 0.439 nan 8.150 nan 0.000 0.444 231 A N -0.567 122.282 122.820 0.048 0.000 2.298 231 A HA -0.004 4.322 4.320 0.011 0.000 0.215 231 A C 1.940 179.536 177.584 0.020 0.000 1.193 231 A CA 2.185 54.237 52.037 0.025 0.000 0.697 231 A CB -0.475 18.531 19.000 0.010 0.000 0.774 231 A HN 0.725 nan 8.150 nan 0.000 0.492 232 S N -1.964 113.750 115.700 0.024 0.000 3.799 232 S HA 0.217 4.693 4.470 0.011 0.000 0.170 232 S C 1.490 176.103 174.600 0.022 0.000 0.840 232 S CA 0.977 59.186 58.200 0.016 0.000 1.025 232 S CB -0.766 62.439 63.200 0.008 0.000 1.455 232 S HN 1.002 nan 8.310 nan 0.000 0.804 233 S N 1.329 117.044 115.700 0.025 0.000 2.850 233 S HA 0.377 4.854 4.470 0.011 0.000 0.252 233 S C 0.173 174.793 174.600 0.034 0.000 1.410 233 S CA 0.822 59.037 58.200 0.025 0.000 1.006 233 S CB -0.051 63.163 63.200 0.024 0.000 0.912 233 S HN 1.681 nan 8.310 nan 0.000 0.533 234 S N -1.796 113.924 115.700 0.034 0.000 2.462 234 S HA 0.407 4.883 4.470 0.011 0.000 0.334 234 S C -0.264 174.359 174.600 0.038 0.000 0.733 234 S CA 0.276 58.505 58.200 0.049 0.000 0.766 234 S CB -0.476 62.757 63.200 0.055 0.000 1.105 234 S HN 1.537 nan 8.310 nan 0.000 0.505 235 S N 3.495 119.216 115.700 0.035 0.000 2.577 235 S HA 0.353 4.829 4.470 0.011 0.000 0.219 235 S C 1.384 176.021 174.600 0.061 0.000 0.962 235 S CA 0.422 58.642 58.200 0.033 0.000 0.921 235 S CB -0.132 63.072 63.200 0.006 0.000 0.789 235 S HN 0.984 nan 8.310 nan 0.000 0.497 236 L N 0.971 122.250 121.223 0.094 0.000 2.109 236 L HA 0.189 4.536 4.340 0.011 0.000 0.207 236 L C 0.553 177.524 176.870 0.169 0.000 1.086 236 L CA 1.061 56.002 54.840 0.168 0.000 0.760 236 L CB -0.192 41.999 42.059 0.220 0.000 0.910 236 L HN 0.302 nan 8.230 nan 0.000 0.437 237 E N 1.591 121.865 120.200 0.122 0.000 2.376 237 E HA 0.137 4.494 4.350 0.011 0.000 0.266 237 E C -0.552 176.109 176.600 0.101 0.000 1.009 237 E CA 0.139 56.604 56.400 0.109 0.000 0.902 237 E CB 0.473 30.225 29.700 0.086 0.000 0.972 237 E HN 0.104 nan 8.360 nan 0.000 0.439 238 K N 1.385 121.849 120.400 0.107 0.000 2.469 238 K HA 0.425 4.752 4.320 0.011 0.000 0.254 238 K C -0.844 175.817 176.600 0.103 0.000 0.939 238 K CA -0.751 55.597 56.287 0.101 0.000 0.812 238 K CB 2.280 34.851 32.500 0.118 0.000 1.301 238 K HN 0.283 nan 8.250 nan 0.000 0.433 239 S N 0.881 116.638 115.700 0.096 0.000 2.608 239 S HA 0.527 5.003 4.470 0.011 0.000 0.291 239 S C -1.263 173.424 174.600 0.145 0.000 1.146 239 S CA -0.600 57.663 58.200 0.104 0.000 1.043 239 S CB 0.752 63.995 63.200 0.072 0.000 1.037 239 S HN 0.511 nan 8.310 nan 0.000 0.520 240 Y N 1.336 121.632 120.300 -0.006 0.000 2.373 240 Y HA 0.409 4.958 4.550 -0.001 0.000 0.336 240 Y C -0.554 175.341 175.900 -0.008 0.000 0.979 240 Y CA -0.601 57.490 58.100 -0.015 0.000 1.080 240 Y CB 1.123 39.557 38.460 -0.042 0.000 1.190 240 Y HN 0.666 nan 8.280 nan 0.000 0.446 241 E N 6.492 126.414 120.200 -0.464 0.000 2.167 241 E HA 0.355 4.712 4.350 0.011 0.000 0.284 241 E C -0.960 175.433 176.600 -0.345 0.000 1.016 241 E CA -0.479 55.753 56.400 -0.280 0.000 0.817 241 E CB 0.743 30.317 29.700 -0.209 0.000 1.080 241 E HN 0.759 nan 8.360 nan 0.000 0.397 242 L N 5.700 126.911 121.223 -0.020 0.000 2.472 242 L HA 0.142 4.489 4.340 0.011 0.000 0.260 242 L C -1.456 175.429 176.870 0.024 0.000 1.209 242 L CA -1.494 53.411 54.840 0.107 0.000 0.817 242 L CB 0.099 42.271 42.059 0.188 0.000 1.106 242 L HN 0.555 nan 8.230 nan 0.000 0.479 243 P HA -0.176 nan 4.420 nan 0.000 0.217 243 P C 0.474 177.784 177.300 0.017 0.000 1.148 243 P CA 1.189 64.305 63.100 0.027 0.000 0.828 243 P CB -0.022 31.708 31.700 0.049 0.000 0.783 244 D N -2.590 117.830 120.400 0.033 0.000 2.340 244 D HA 0.124 4.771 4.640 0.011 0.000 0.220 244 D C 1.444 177.753 176.300 0.015 0.000 1.039 244 D CA 0.632 54.647 54.000 0.024 0.000 0.866 244 D CB -0.726 40.093 40.800 0.032 0.000 0.913 244 D HN 0.242 nan 8.370 nan 0.000 0.523 245 G N -0.495 108.310 108.800 0.008 0.000 2.232 245 G HA2 -0.301 3.666 3.960 0.011 0.000 0.226 245 G HA3 -0.301 3.666 3.960 0.011 0.000 0.226 245 G C 0.212 175.118 174.900 0.010 0.000 0.996 245 G CA -0.059 45.040 45.100 -0.001 0.000 0.626 245 G HN 0.442 nan 8.290 nan 0.000 0.509 246 Q N 0.042 119.860 119.800 0.030 0.000 2.421 246 Q HA 0.560 4.907 4.340 0.011 0.000 0.255 246 Q C 0.263 176.299 176.000 0.059 0.000 1.013 246 Q CA 0.253 56.084 55.803 0.047 0.000 0.895 246 Q CB 1.685 30.458 28.738 0.060 0.000 1.271 246 Q HN 0.297 nan 8.270 nan 0.000 0.460 247 V N 2.668 122.624 119.914 0.070 0.000 2.715 247 V HA 0.547 4.674 4.120 0.011 0.000 0.310 247 V C -0.478 175.681 176.094 0.109 0.000 1.054 247 V CA -0.813 61.536 62.300 0.081 0.000 0.928 247 V CB 1.512 33.370 31.823 0.058 0.000 1.007 247 V HN 0.685 nan 8.190 nan 0.000 0.437 248 I N 0.984 121.607 120.570 0.089 0.000 2.797 248 I HA 0.897 5.074 4.170 0.011 0.000 0.307 248 I C -0.133 176.011 176.117 0.044 0.000 1.033 248 I CA -0.165 61.107 61.300 -0.047 0.000 1.071 248 I CB 2.322 40.026 38.000 -0.494 0.000 1.255 248 I HN 0.495 nan 8.210 nan 0.000 0.445 249 T N 5.224 119.853 114.554 0.125 0.000 2.876 249 T HA 0.658 5.015 4.350 0.011 0.000 0.289 249 T C -0.814 173.968 174.700 0.137 0.000 1.014 249 T CA -0.340 61.837 62.100 0.130 0.000 0.986 249 T CB 1.480 70.430 68.868 0.137 0.000 1.021 249 T HN 0.736 nan 8.240 nan 0.000 0.458 250 I N 1.232 121.856 120.570 0.091 0.000 2.608 250 I HA 0.735 4.912 4.170 0.011 0.000 0.295 250 I C 0.259 176.420 176.117 0.074 0.000 1.049 250 I CA -0.354 60.986 61.300 0.067 0.000 1.063 250 I CB 1.678 39.685 38.000 0.012 0.000 1.248 250 I HN 0.772 nan 8.210 nan 0.000 0.424 251 G N 4.169 112.997 108.800 0.045 0.000 2.851 251 G HA2 0.035 4.002 3.960 0.011 0.000 0.208 251 G HA3 0.035 4.002 3.960 0.011 0.000 0.208 251 G C 0.653 175.549 174.900 -0.007 0.000 1.894 251 G CA 0.260 45.396 45.100 0.060 0.000 0.732 251 G HN 0.734 nan 8.290 nan 0.000 0.802 252 N N 0.719 119.351 118.700 -0.114 0.000 2.443 252 N HA -0.068 4.679 4.740 0.011 0.000 0.184 252 N C 1.404 176.484 175.510 -0.717 0.000 1.037 252 N CA 1.272 54.014 53.050 -0.514 0.000 0.896 252 N CB -0.050 38.195 38.487 -0.403 0.000 0.959 252 N HN 0.324 nan 8.380 nan 0.000 0.442 253 E N 1.154 121.151 120.200 -0.338 0.000 2.204 253 E HA -0.092 4.264 4.350 0.011 0.000 0.195 253 E C 1.870 178.324 176.600 -0.244 0.000 0.990 253 E CA 0.760 56.997 56.400 -0.272 0.000 0.821 253 E CB -0.048 29.553 29.700 -0.165 0.000 0.750 253 E HN 0.436 nan 8.360 nan 0.000 0.477 254 R N -0.227 120.157 120.500 -0.193 0.000 2.103 254 R HA -0.159 4.188 4.340 0.011 0.000 0.242 254 R C 1.931 178.112 176.300 -0.199 0.000 1.142 254 R CA 1.890 57.949 56.100 -0.069 0.000 0.960 254 R CB -0.381 30.015 30.300 0.160 0.000 0.858 254 R HN 0.418 nan 8.270 nan 0.000 0.439 255 F N -1.685 118.068 119.950 -0.329 0.000 2.717 255 F HA 0.356 4.890 4.527 0.012 0.000 0.297 255 F C 1.727 177.528 175.800 0.000 0.000 1.113 255 F CA -0.541 57.222 58.000 -0.395 0.000 1.319 255 F CB -0.071 38.508 39.000 -0.701 0.000 1.097 255 F HN -0.321 nan 8.300 nan 0.000 0.595 256 R N 0.270 120.618 120.500 -0.253 0.000 2.115 256 R HA -0.109 4.238 4.340 0.011 0.000 0.230 256 R C 2.365 178.825 176.300 0.266 0.000 1.111 256 R CA 1.376 57.563 56.100 0.145 0.000 0.976 256 R CB -0.987 29.314 30.300 0.000 0.000 0.870 256 R HN 0.588 nan 8.270 nan 0.000 0.445 257 C N 1.670 121.033 119.300 0.105 0.000 2.442 257 C HA 0.017 4.483 4.460 0.011 0.000 0.279 257 C C -0.553 174.481 174.990 0.074 0.000 1.237 257 C CA 0.689 59.827 59.018 0.200 0.000 1.722 257 C CB -0.922 26.849 27.740 0.052 0.000 2.056 257 C HN 0.288 nan 8.230 nan 0.000 0.469 258 P HA -0.004 nan 4.420 nan 0.000 0.236 258 P C 1.097 178.304 177.300 -0.155 0.000 1.177 258 P CA 1.331 64.204 63.100 -0.377 0.000 0.773 258 P CB -0.291 30.805 31.700 -1.007 0.000 0.878 259 E N 0.702 120.869 120.200 -0.055 0.000 2.209 259 E HA -0.148 4.209 4.350 0.011 0.000 0.196 259 E C 1.601 177.989 176.600 -0.353 0.000 0.993 259 E CA 1.654 57.967 56.400 -0.145 0.000 0.819 259 E CB -1.296 28.212 29.700 -0.320 0.000 0.745 259 E HN 0.089 nan 8.360 nan 0.000 0.477 260 T N 0.800 115.163 114.554 -0.318 0.000 2.778 260 T HA -0.178 4.178 4.350 0.011 0.000 0.269 260 T C 1.693 176.171 174.700 -0.370 0.000 1.050 260 T CA 1.389 63.224 62.100 -0.441 0.000 1.137 260 T CB -0.266 68.409 68.868 -0.323 0.000 0.860 260 T HN 0.190 nan 8.240 nan 0.000 0.468 261 L N -0.570 120.469 121.223 -0.306 0.000 2.131 261 L HA -0.046 4.301 4.340 0.011 0.000 0.210 261 L C 2.031 178.578 176.870 -0.537 0.000 1.092 261 L CA 1.375 55.966 54.840 -0.415 0.000 0.759 261 L CB -0.495 41.257 42.059 -0.512 0.000 0.903 261 L HN 0.267 nan 8.230 nan 0.000 0.435 262 F N -1.015 118.786 119.950 -0.248 0.000 2.619 262 F HA 0.056 4.590 4.527 0.011 0.000 0.293 262 F C 1.086 176.746 175.800 -0.232 0.000 1.119 262 F CA 0.281 58.170 58.000 -0.185 0.000 1.445 262 F CB 0.207 39.011 39.000 -0.326 0.000 1.119 262 F HN 0.016 nan 8.300 nan 0.000 0.573 263 Q N 0.313 119.896 119.800 -0.362 0.000 3.064 263 Q HA 0.197 4.543 4.340 0.011 0.000 0.258 263 Q C -2.191 173.485 176.000 -0.539 0.000 0.972 263 Q CA -1.504 53.975 55.803 -0.540 0.000 0.761 263 Q CB 1.213 29.326 28.738 -1.042 0.000 1.281 263 Q HN 0.032 nan 8.270 nan 0.000 0.455 264 P HA -0.180 nan 4.420 nan 0.000 0.228 264 P C 1.389 178.596 177.300 -0.155 0.000 1.151 264 P CA 1.174 64.133 63.100 -0.234 0.000 0.770 264 P CB 0.238 31.835 31.700 -0.173 0.000 0.786 265 S N -1.594 114.043 115.700 -0.106 0.000 2.440 265 S HA -0.182 4.294 4.470 0.011 0.000 0.238 265 S C 1.873 176.546 174.600 0.121 0.000 1.010 265 S CA 0.859 59.066 58.200 0.011 0.000 0.972 265 S CB -1.882 61.349 63.200 0.052 0.000 0.774 265 S HN 0.182 nan 8.310 nan 0.000 0.501 266 F N 2.015 121.844 119.950 -0.201 0.000 2.192 266 F HA -0.034 4.499 4.527 0.010 0.000 0.301 266 F C 1.924 177.510 175.800 -0.356 0.000 1.079 266 F CA 0.987 58.815 58.000 -0.287 0.000 1.303 266 F CB -0.254 38.457 39.000 -0.480 0.000 1.024 266 F HN 0.356 nan 8.300 nan 0.000 0.494 267 I N -2.677 117.801 120.570 -0.153 0.000 3.889 267 I HA 0.499 4.676 4.170 0.011 0.000 0.332 267 I C 1.077 177.166 176.117 -0.046 0.000 1.493 267 I CA 0.346 61.567 61.300 -0.130 0.000 1.158 267 I CB 0.005 37.898 38.000 -0.179 0.000 1.117 267 I HN 0.107 nan 8.210 nan 0.000 0.411 268 G N 1.761 110.549 108.800 -0.020 0.000 2.153 268 G HA2 -0.276 3.691 3.960 0.011 0.000 0.252 268 G HA3 -0.276 3.691 3.960 0.011 0.000 0.252 268 G C 0.063 174.947 174.900 -0.027 0.000 0.994 268 G CA 0.242 45.337 45.100 -0.009 0.000 0.698 268 G HN 0.487 nan 8.290 nan 0.000 0.521 269 M N -0.366 119.204 119.600 -0.050 0.000 2.233 269 M HA 0.363 4.850 4.480 0.011 0.000 0.355 269 M C 1.256 177.522 176.300 -0.056 0.000 1.191 269 M CA -0.221 55.042 55.300 -0.061 0.000 1.101 269 M CB 1.175 33.722 32.600 -0.089 0.000 1.592 269 M HN 0.174 nan 8.290 nan 0.000 0.461 270 E N 0.659 120.828 120.200 -0.050 0.000 2.481 270 E HA -0.007 4.350 4.350 0.011 0.000 0.195 270 E C 0.375 176.941 176.600 -0.056 0.000 1.047 270 E CA -0.060 56.314 56.400 -0.044 0.000 0.867 270 E CB 0.422 30.103 29.700 -0.033 0.000 0.858 270 E HN 0.592 nan 8.360 nan 0.000 0.513 271 S N 0.365 116.021 115.700 -0.073 0.000 2.568 271 S HA 0.254 4.731 4.470 0.011 0.000 0.282 271 S C 0.251 174.797 174.600 -0.089 0.000 1.338 271 S CA -0.285 57.864 58.200 -0.084 0.000 1.045 271 S CB 0.636 63.774 63.200 -0.104 0.000 0.873 271 S HN 0.254 nan 8.310 nan 0.000 0.516 272 A N 3.596 126.362 122.820 -0.091 0.000 2.466 272 A HA 0.525 4.852 4.320 0.011 0.000 0.238 272 A C 0.978 178.480 177.584 -0.137 0.000 1.074 272 A CA 0.114 52.084 52.037 -0.112 0.000 0.774 272 A CB -0.596 18.331 19.000 -0.121 0.000 1.015 272 A HN 1.137 nan 8.150 nan 0.000 0.498 273 G N -0.508 108.210 108.800 -0.137 0.000 2.616 273 G HA2 0.393 4.360 3.960 0.011 0.000 0.268 273 G HA3 0.393 4.360 3.960 0.011 0.000 0.268 273 G C 0.975 175.791 174.900 -0.141 0.000 1.213 273 G CA -0.029 45.017 45.100 -0.090 0.000 0.926 273 G HN 1.169 nan 8.290 nan 0.000 0.523 274 I N -1.668 118.794 120.570 -0.180 0.000 2.614 274 I HA -0.114 4.062 4.170 0.011 0.000 0.258 274 I C 2.207 178.310 176.117 -0.023 0.000 1.189 274 I CA 1.365 62.553 61.300 -0.186 0.000 1.462 274 I CB -0.536 37.258 38.000 -0.343 0.000 1.092 274 I HN 0.606 nan 8.210 nan 0.000 0.442 275 H N 1.477 120.526 119.070 -0.034 0.000 2.363 275 H HA -0.104 4.459 4.556 0.011 0.000 0.301 275 H C 1.851 177.245 175.328 0.110 0.000 1.074 275 H CA 1.752 57.874 56.048 0.124 0.000 1.354 275 H CB -0.827 29.085 29.762 0.249 0.000 1.397 275 H HN 0.555 nan 8.280 nan 0.000 0.516 276 E N 1.378 121.219 120.200 -0.599 0.000 2.077 276 E HA -0.146 4.211 4.350 0.011 0.000 0.193 276 E C 2.269 178.820 176.600 -0.081 0.000 0.989 276 E CA 2.368 58.562 56.400 -0.344 0.000 0.800 276 E CB 0.039 29.481 29.700 -0.430 0.000 0.746 276 E HN 0.639 nan 8.360 nan 0.000 0.452 277 T N -2.400 112.087 114.554 -0.111 0.000 2.821 277 T HA -0.093 4.264 4.350 0.011 0.000 0.267 277 T C 1.982 176.662 174.700 -0.034 0.000 1.046 277 T CA 1.519 63.578 62.100 -0.068 0.000 1.139 277 T CB -0.689 68.126 68.868 -0.089 0.000 0.871 277 T HN 0.028 nan 8.240 nan 0.000 0.454 278 T N 0.922 115.475 114.554 -0.001 0.000 2.708 278 T HA -0.081 4.276 4.350 0.011 0.000 0.266 278 T C 1.469 176.179 174.700 0.017 0.000 1.037 278 T CA 1.607 63.715 62.100 0.014 0.000 1.146 278 T CB -0.654 68.254 68.868 0.068 0.000 0.865 278 T HN 0.547 nan 8.240 nan 0.000 0.435 279 Y N 2.296 122.578 120.300 -0.030 0.000 2.145 279 Y HA -0.153 4.403 4.550 0.011 0.000 0.286 279 Y C 2.080 177.959 175.900 -0.036 0.000 1.145 279 Y CA 1.443 59.539 58.100 -0.007 0.000 1.148 279 Y CB -0.756 37.731 38.460 0.045 0.000 0.981 279 Y HN 0.286 nan 8.280 nan 0.000 0.507 280 N N -0.936 117.718 118.700 -0.077 0.000 2.149 280 N HA -0.224 4.522 4.740 0.011 0.000 0.188 280 N C 2.064 177.463 175.510 -0.185 0.000 1.019 280 N CA 1.166 54.120 53.050 -0.160 0.000 0.857 280 N CB -0.337 38.118 38.487 -0.053 0.000 0.997 280 N HN 0.301 nan 8.380 nan 0.000 0.426 281 S N 1.023 116.637 115.700 -0.144 0.000 2.356 281 S HA -0.045 4.432 4.470 0.011 0.000 0.223 281 S C 1.896 176.385 174.600 -0.185 0.000 1.032 281 S CA 0.763 58.879 58.200 -0.141 0.000 1.005 281 S CB -0.252 62.883 63.200 -0.108 0.000 0.867 281 S HN 0.212 nan 8.310 nan 0.000 0.449 282 I N 1.452 121.876 120.570 -0.243 0.000 2.208 282 I HA -0.192 3.985 4.170 0.011 0.000 0.245 282 I C 2.228 178.187 176.117 -0.263 0.000 1.097 282 I CA 1.135 62.255 61.300 -0.300 0.000 1.363 282 I CB -0.295 37.408 38.000 -0.495 0.000 1.051 282 I HN 0.373 nan 8.210 nan 0.000 0.413 283 M N 0.025 119.421 119.600 -0.340 0.000 2.557 283 M HA -0.097 4.390 4.480 0.011 0.000 0.259 283 M C 1.818 178.035 176.300 -0.137 0.000 1.086 283 M CA 1.338 56.475 55.300 -0.272 0.000 1.096 283 M CB -0.833 31.519 32.600 -0.413 0.000 1.424 283 M HN 0.183 nan 8.290 nan 0.000 0.488 284 K N -0.752 119.582 120.400 -0.109 0.000 2.459 284 K HA 0.068 4.394 4.320 0.011 0.000 0.193 284 K C 0.477 177.116 176.600 0.065 0.000 1.030 284 K CA -0.017 56.262 56.287 -0.013 0.000 1.026 284 K CB 0.237 32.729 32.500 -0.012 0.000 0.809 284 K HN 0.268 nan 8.250 nan 0.000 0.504 285 C N 1.094 120.391 119.300 -0.005 0.000 2.362 285 C HA 0.164 4.631 4.460 0.011 0.000 0.363 285 C C 0.565 175.565 174.990 0.017 0.000 1.220 285 C CA -1.278 57.766 59.018 0.043 0.000 2.379 285 C CB 0.811 28.532 27.740 -0.032 0.000 2.351 285 C HN 0.424 nan 8.230 nan 0.000 0.582 286 D N 0.374 120.780 120.400 0.010 0.000 2.488 286 D HA -0.007 4.640 4.640 0.011 0.000 0.238 286 D C 1.064 177.350 176.300 -0.022 0.000 1.138 286 D CA 0.113 54.097 54.000 -0.028 0.000 0.873 286 D CB 0.418 41.177 40.800 -0.068 0.000 1.183 286 D HN 0.517 nan 8.370 nan 0.000 0.458 287 I N 2.609 123.172 120.570 -0.012 0.000 2.315 287 I HA -0.248 3.929 4.170 0.011 0.000 0.251 287 I C 0.765 176.895 176.117 0.022 0.000 1.125 287 I CA 1.353 62.659 61.300 0.010 0.000 1.392 287 I CB 0.097 38.105 38.000 0.014 0.000 1.065 287 I HN 0.481 nan 8.210 nan 0.000 0.424 288 D N 0.572 120.973 120.400 0.002 0.000 2.363 288 D HA -0.008 4.639 4.640 0.011 0.000 0.226 288 D C 1.707 178.023 176.300 0.027 0.000 1.020 288 D CA 0.991 54.999 54.000 0.013 0.000 0.892 288 D CB 0.117 40.914 40.800 -0.006 0.000 0.900 288 D HN 0.658 nan 8.370 nan 0.000 0.531 289 I N -3.129 117.449 120.570 0.014 0.000 4.018 289 I HA 0.221 4.398 4.170 0.011 0.000 0.337 289 I C 1.724 177.892 176.117 0.085 0.000 1.327 289 I CA -0.316 61.022 61.300 0.062 0.000 1.100 289 I CB 0.356 38.360 38.000 0.007 0.000 1.025 289 I HN -0.312 nan 8.210 nan 0.000 0.396 290 R N 1.897 122.440 120.500 0.071 0.000 2.096 290 R HA -0.113 4.234 4.340 0.011 0.000 0.235 290 R C 2.184 178.605 176.300 0.201 0.000 1.127 290 R CA 1.568 57.715 56.100 0.077 0.000 0.968 290 R CB -0.316 30.053 30.300 0.115 0.000 0.861 290 R HN 0.398 nan 8.270 nan 0.000 0.440 291 K N 0.880 121.414 120.400 0.223 0.000 2.103 291 K HA -0.190 4.137 4.320 0.011 0.000 0.207 291 K C 1.190 177.911 176.600 0.201 0.000 1.048 291 K CA 1.856 58.287 56.287 0.239 0.000 0.930 291 K CB 0.047 32.636 32.500 0.149 0.000 0.716 291 K HN 0.069 nan 8.250 nan 0.000 0.444 292 D N 0.649 121.142 120.400 0.155 0.000 2.178 292 D HA -0.107 4.540 4.640 0.011 0.000 0.202 292 D C 1.972 178.338 176.300 0.109 0.000 0.974 292 D CA 0.830 54.909 54.000 0.131 0.000 0.841 292 D CB 0.028 40.918 40.800 0.150 0.000 0.953 292 D HN 0.258 nan 8.370 nan 0.000 0.478 293 L N -0.370 120.900 121.223 0.078 0.000 2.005 293 L HA -0.177 4.169 4.340 0.011 0.000 0.207 293 L C 2.428 179.303 176.870 0.007 0.000 1.072 293 L CA 0.953 55.790 54.840 -0.005 0.000 0.744 293 L CB -0.677 41.313 42.059 -0.114 0.000 0.895 293 L HN 0.012 nan 8.230 nan 0.000 0.433 294 Y N 0.419 120.758 120.300 0.065 0.000 2.193 294 Y HA -0.240 4.317 4.550 0.011 0.000 0.285 294 Y C 2.563 178.500 175.900 0.061 0.000 1.166 294 Y CA 1.253 59.394 58.100 0.069 0.000 1.181 294 Y CB -0.618 37.886 38.460 0.072 0.000 0.976 294 Y HN 0.149 nan 8.280 nan 0.000 0.520 295 A N -0.862 122.089 122.820 0.219 0.000 2.238 295 A HA 0.030 4.357 4.320 0.011 0.000 0.208 295 A C 0.751 178.396 177.584 0.102 0.000 1.177 295 A CA 0.586 52.707 52.037 0.139 0.000 0.804 295 A CB -0.216 18.851 19.000 0.112 0.000 0.823 295 A HN 0.375 nan 8.150 nan 0.000 0.482 296 N N 0.771 119.527 118.700 0.095 0.000 2.646 296 N HA 0.094 4.841 4.740 0.011 0.000 0.296 296 N C -1.528 174.016 175.510 0.056 0.000 1.886 296 N CA -0.179 52.910 53.050 0.066 0.000 0.855 296 N CB 0.290 38.810 38.487 0.054 0.000 1.336 296 N HN 0.280 nan 8.380 nan 0.000 0.496 297 N N 0.248 118.988 118.700 0.068 0.000 2.401 297 N HA 0.204 4.950 4.740 0.011 0.000 0.255 297 N C -0.481 175.061 175.510 0.054 0.000 1.110 297 N CA 0.049 53.134 53.050 0.059 0.000 0.949 297 N CB 1.422 39.960 38.487 0.085 0.000 1.110 297 N HN -0.029 nan 8.380 nan 0.000 0.490 298 V N 3.756 123.694 119.914 0.040 0.000 2.483 298 V HA 0.381 4.508 4.120 0.011 0.000 0.295 298 V C 0.152 176.267 176.094 0.036 0.000 1.035 298 V CA -0.584 61.739 62.300 0.038 0.000 0.896 298 V CB 1.416 33.257 31.823 0.029 0.000 0.986 298 V HN 0.620 nan 8.190 nan 0.000 0.447 299 M N 4.553 124.178 119.600 0.041 0.000 2.268 299 M HA 0.590 5.077 4.480 0.011 0.000 0.344 299 M C -0.242 176.076 176.300 0.031 0.000 1.106 299 M CA -0.113 55.211 55.300 0.041 0.000 1.010 299 M CB 1.927 34.560 32.600 0.054 0.000 1.649 299 M HN 0.797 nan 8.290 nan 0.000 0.443 300 S N 1.460 117.176 115.700 0.026 0.000 2.588 300 S HA 0.996 5.473 4.470 0.011 0.000 0.275 300 S C -0.399 174.211 174.600 0.017 0.000 1.130 300 S CA -0.307 57.905 58.200 0.021 0.000 0.855 300 S CB 2.146 65.360 63.200 0.024 0.000 1.116 300 S HN 1.284 nan 8.310 nan 0.000 0.472 301 G N -0.057 108.748 108.800 0.007 0.000 2.650 301 G HA2 0.347 4.313 3.960 0.011 0.000 0.686 301 G HA3 0.347 4.313 3.960 0.011 0.000 0.686 301 G C 0.648 175.525 174.900 -0.038 0.000 1.205 301 G CA -0.112 44.988 45.100 -0.001 0.000 0.781 301 G HN 1.709 nan 8.290 nan 0.000 0.648 302 G N -0.765 108.001 108.800 -0.056 0.000 2.450 302 G HA2 0.023 3.990 3.960 0.011 0.000 0.220 302 G HA3 0.023 3.990 3.960 0.011 0.000 0.220 302 G C 1.682 176.509 174.900 -0.120 0.000 1.130 302 G CA 2.262 47.297 45.100 -0.107 0.000 0.760 302 G HN 1.324 nan 8.290 nan 0.000 0.557 303 T N 0.667 115.195 114.554 -0.043 0.000 3.118 303 T HA -0.002 4.355 4.350 0.011 0.000 0.260 303 T C 2.371 177.132 174.700 0.102 0.000 1.139 303 T CA 1.451 63.570 62.100 0.032 0.000 1.085 303 T CB -0.174 68.748 68.868 0.091 0.000 0.934 303 T HN 0.541 nan 8.240 nan 0.000 0.518 304 T N -0.937 113.637 114.554 0.033 0.000 3.144 304 T HA 0.265 4.622 4.350 0.011 0.000 0.249 304 T C 1.620 176.342 174.700 0.038 0.000 1.089 304 T CA -0.066 62.082 62.100 0.079 0.000 0.989 304 T CB -0.426 68.475 68.868 0.054 0.000 0.992 304 T HN 0.254 nan 8.240 nan 0.000 0.540 305 M N -0.009 119.527 119.600 -0.107 0.000 2.447 305 M HA 0.215 4.702 4.480 0.011 0.000 0.264 305 M C -0.310 175.941 176.300 -0.083 0.000 1.095 305 M CA 0.112 55.331 55.300 -0.135 0.000 1.125 305 M CB -0.324 32.144 32.600 -0.220 0.000 1.389 305 M HN 0.221 nan 8.290 nan 0.000 0.459 306 Y N 1.677 122.016 120.300 0.066 0.000 2.944 306 Y HA -0.049 4.508 4.550 0.011 0.000 0.340 306 Y C -1.950 174.022 175.900 0.119 0.000 1.275 306 Y CA -1.641 56.523 58.100 0.107 0.000 1.590 306 Y CB -1.001 37.541 38.460 0.135 0.000 1.218 306 Y HN 0.030 nan 8.280 nan 0.000 0.576 307 P HA 0.019 nan 4.420 nan 0.000 0.264 307 P C 0.882 178.330 177.300 0.247 0.000 1.183 307 P CA 1.735 64.955 63.100 0.201 0.000 0.763 307 P CB 0.598 32.392 31.700 0.156 0.000 0.807 308 G N 2.900 111.798 108.800 0.163 0.000 2.241 308 G HA2 -0.341 3.626 3.960 0.011 0.000 0.244 308 G HA3 -0.341 3.626 3.960 0.011 0.000 0.244 308 G C 0.946 175.929 174.900 0.139 0.000 0.998 308 G CA 0.232 45.417 45.100 0.142 0.000 0.621 308 G HN 0.556 nan 8.290 nan 0.000 0.519 309 I N 1.108 121.799 120.570 0.201 0.000 2.315 309 I HA 0.124 4.301 4.170 0.011 0.000 0.248 309 I C 2.906 179.139 176.117 0.193 0.000 1.117 309 I CA 2.048 63.494 61.300 0.244 0.000 1.404 309 I CB -0.224 37.968 38.000 0.320 0.000 1.071 309 I HN 0.361 nan 8.210 nan 0.000 0.419 310 A N 0.372 123.278 122.820 0.142 0.000 1.902 310 A HA -0.232 4.094 4.320 0.011 0.000 0.217 310 A C 1.913 179.548 177.584 0.087 0.000 1.181 310 A CA 1.994 54.099 52.037 0.113 0.000 0.623 310 A CB -0.652 18.400 19.000 0.087 0.000 0.818 310 A HN 0.444 nan 8.150 nan 0.000 0.443 311 D N -0.707 119.730 120.400 0.062 0.000 2.144 311 D HA -0.143 4.504 4.640 0.011 0.000 0.199 311 D C 2.087 178.387 176.300 0.000 0.000 0.984 311 D CA 1.480 55.497 54.000 0.029 0.000 0.834 311 D CB -0.269 40.540 40.800 0.015 0.000 0.955 311 D HN 0.373 nan 8.370 nan 0.000 0.465 312 R N 0.396 120.881 120.500 -0.026 0.000 2.081 312 R HA -0.026 4.321 4.340 0.011 0.000 0.235 312 R C 2.145 178.398 176.300 -0.078 0.000 1.131 312 R CA 0.991 56.998 56.100 -0.154 0.000 0.960 312 R CB -0.372 29.703 30.300 -0.375 0.000 0.856 312 R HN 0.044 nan 8.270 nan 0.000 0.436 313 M N 0.109 119.770 119.600 0.102 0.000 2.159 313 M HA -0.132 4.355 4.480 0.011 0.000 0.263 313 M C 2.147 178.527 176.300 0.134 0.000 1.063 313 M CA 1.645 57.067 55.300 0.203 0.000 1.110 313 M CB -0.804 31.937 32.600 0.235 0.000 1.374 313 M HN 0.221 nan 8.290 nan 0.000 0.411 314 Q N 0.978 120.832 119.800 0.090 0.000 2.061 314 Q HA -0.189 4.158 4.340 0.011 0.000 0.204 314 Q C 1.985 178.013 176.000 0.047 0.000 0.984 314 Q CA 2.098 57.945 55.803 0.072 0.000 0.846 314 Q CB -0.246 28.523 28.738 0.051 0.000 0.902 314 Q HN 0.463 nan 8.270 nan 0.000 0.421 315 K N -0.490 119.916 120.400 0.010 0.000 2.026 315 K HA -0.181 4.146 4.320 0.011 0.000 0.208 315 K C 1.762 178.358 176.600 -0.007 0.000 1.048 315 K CA 1.527 57.805 56.287 -0.017 0.000 0.929 315 K CB -0.041 32.424 32.500 -0.057 0.000 0.713 315 K HN 0.181 nan 8.250 nan 0.000 0.439 316 E N 0.776 120.976 120.200 -0.001 0.000 2.072 316 E HA -0.133 4.224 4.350 0.011 0.000 0.191 316 E C 2.147 178.818 176.600 0.117 0.000 0.985 316 E CA 1.060 57.484 56.400 0.041 0.000 0.801 316 E CB -0.109 29.609 29.700 0.030 0.000 0.750 316 E HN 0.464 nan 8.360 nan 0.000 0.452 317 I N 1.028 121.689 120.570 0.152 0.000 2.353 317 I HA -0.185 3.992 4.170 0.011 0.000 0.248 317 I C 2.286 178.466 176.117 0.105 0.000 1.119 317 I CA 1.012 62.425 61.300 0.189 0.000 1.417 317 I CB -0.504 37.657 38.000 0.268 0.000 1.078 317 I HN 0.019 nan 8.210 nan 0.000 0.421 318 T N 1.147 115.736 114.554 0.058 0.000 2.699 318 T HA -0.205 4.151 4.350 0.011 0.000 0.268 318 T C 2.038 176.722 174.700 -0.027 0.000 1.036 318 T CA 1.634 63.733 62.100 -0.002 0.000 1.147 318 T CB -0.302 68.564 68.868 -0.003 0.000 0.862 318 T HN 0.501 nan 8.240 nan 0.000 0.446 319 A N 0.401 123.210 122.820 -0.018 0.000 2.067 319 A HA 0.116 4.442 4.320 0.011 0.000 0.219 319 A C 2.177 179.711 177.584 -0.083 0.000 1.158 319 A CA 1.004 53.017 52.037 -0.039 0.000 0.661 319 A CB -0.524 18.461 19.000 -0.025 0.000 0.801 319 A HN 0.497 nan 8.150 nan 0.000 0.452 320 L N -1.445 119.705 121.223 -0.122 0.000 2.357 320 L HA 0.229 4.576 4.340 0.011 0.000 0.211 320 L C 1.555 178.273 176.870 -0.253 0.000 1.075 320 L CA 0.251 54.892 54.840 -0.333 0.000 0.830 320 L CB -0.218 41.484 42.059 -0.595 0.000 0.996 320 L HN 0.360 nan 8.230 nan 0.000 0.467 321 A N 0.103 122.874 122.820 -0.081 0.000 2.287 321 A HA 0.466 4.793 4.320 0.011 0.000 0.273 321 A C -2.215 175.311 177.584 -0.096 0.000 1.091 321 A CA -1.171 50.830 52.037 -0.060 0.000 0.817 321 A CB -0.457 18.318 19.000 -0.375 0.000 1.069 321 A HN -0.065 nan 8.150 nan 0.000 0.492 322 P HA -0.010 nan 4.420 nan 0.000 0.265 322 P C 0.921 178.163 177.300 -0.096 0.000 1.187 322 P CA 0.769 63.828 63.100 -0.069 0.000 0.766 322 P CB 0.634 32.302 31.700 -0.054 0.000 0.820 323 S N 0.585 116.251 115.700 -0.057 0.000 2.507 323 S HA -0.112 4.364 4.470 0.011 0.000 0.235 323 S C 1.293 175.862 174.600 -0.053 0.000 0.988 323 S CA 1.513 59.681 58.200 -0.053 0.000 0.944 323 S CB -1.184 61.996 63.200 -0.034 0.000 0.762 323 S HN 0.561 nan 8.310 nan 0.000 0.526 324 T N -1.294 113.228 114.554 -0.053 0.000 3.081 324 T HA 0.346 4.703 4.350 0.011 0.000 0.250 324 T C 0.414 175.080 174.700 -0.057 0.000 1.100 324 T CA -0.295 61.780 62.100 -0.042 0.000 1.038 324 T CB -0.405 68.448 68.868 -0.026 0.000 0.962 324 T HN 0.354 nan 8.240 nan 0.000 0.516 325 M N 2.852 122.388 119.600 -0.107 0.000 2.219 325 M HA 0.287 4.774 4.480 0.011 0.000 0.353 325 M C 0.025 176.266 176.300 -0.098 0.000 1.304 325 M CA -0.605 54.605 55.300 -0.150 0.000 1.115 325 M CB 0.523 32.897 32.600 -0.377 0.000 1.664 325 M HN 0.012 nan 8.290 nan 0.000 0.459 326 K N 5.637 126.015 120.400 -0.036 0.000 2.312 326 K HA 0.434 4.761 4.320 0.011 0.000 0.287 326 K C -1.517 175.106 176.600 0.038 0.000 1.062 326 K CA -0.150 56.140 56.287 0.004 0.000 0.934 326 K CB 0.256 32.773 32.500 0.028 0.000 1.027 326 K HN 0.775 nan 8.250 nan 0.000 0.478 327 I N 4.260 124.855 120.570 0.041 0.000 2.433 327 I HA 0.319 4.496 4.170 0.011 0.000 0.292 327 I C -0.495 175.678 176.117 0.093 0.000 1.001 327 I CA -0.705 60.656 61.300 0.102 0.000 1.119 327 I CB 1.880 39.939 38.000 0.097 0.000 1.289 327 I HN 0.499 nan 8.210 nan 0.000 0.438 328 K N 6.833 127.300 120.400 0.112 0.000 2.507 328 K HA 0.532 4.859 4.320 0.011 0.000 0.251 328 K C -1.501 175.153 176.600 0.091 0.000 0.943 328 K CA -0.637 55.701 56.287 0.085 0.000 0.794 328 K CB 1.580 34.123 32.500 0.071 0.000 1.188 328 K HN 0.420 nan 8.250 nan 0.000 0.428 329 I N 5.670 126.289 120.570 0.081 0.000 2.321 329 I HA 0.291 4.468 4.170 0.011 0.000 0.291 329 I C -0.147 176.009 176.117 0.064 0.000 0.998 329 I CA -0.877 60.470 61.300 0.079 0.000 1.227 329 I CB 0.844 38.897 38.000 0.087 0.000 1.368 329 I HN 0.526 nan 8.210 nan 0.000 0.466 330 I N 5.844 126.449 120.570 0.058 0.000 2.307 330 I HA 0.477 4.654 4.170 0.011 0.000 0.289 330 I C 0.406 176.551 176.117 0.047 0.000 1.021 330 I CA 0.065 61.394 61.300 0.048 0.000 1.224 330 I CB 1.490 39.516 38.000 0.044 0.000 1.376 330 I HN 0.679 nan 8.210 nan 0.000 0.470 331 A N 7.880 130.726 122.820 0.044 0.000 2.893 331 A HA 0.731 5.057 4.320 0.011 0.000 0.333 331 A C -2.610 174.993 177.584 0.032 0.000 1.152 331 A CA -1.278 50.784 52.037 0.042 0.000 0.782 331 A CB -0.199 18.832 19.000 0.052 0.000 1.108 331 A HN 0.384 nan 8.150 nan 0.000 0.469 332 P HA 0.221 nan 4.420 nan 0.000 0.272 332 P C -1.857 175.451 177.300 0.013 0.000 1.223 332 P CA -1.198 61.917 63.100 0.025 0.000 0.784 332 P CB 0.621 32.341 31.700 0.032 0.000 0.923 333 P HA -0.153 nan 4.420 nan 0.000 0.222 333 P C 0.806 178.094 177.300 -0.020 0.000 1.147 333 P CA 1.403 64.501 63.100 -0.003 0.000 0.790 333 P CB -0.000 31.702 31.700 0.004 0.000 0.780 334 E N 1.093 121.294 120.200 0.001 0.000 2.403 334 E HA -0.052 4.305 4.350 0.011 0.000 0.188 334 E C 1.501 178.088 176.600 -0.021 0.000 1.056 334 E CA -0.136 56.263 56.400 -0.001 0.000 0.892 334 E CB -0.576 29.172 29.700 0.081 0.000 1.049 334 E HN 0.354 nan 8.360 nan 0.000 0.465 335 R N 1.266 121.747 120.500 -0.032 0.000 2.241 335 R HA -0.040 4.307 4.340 0.011 0.000 0.224 335 R C 1.950 178.218 176.300 -0.053 0.000 1.101 335 R CA 0.910 57.001 56.100 -0.015 0.000 0.995 335 R CB -0.493 29.804 30.300 -0.004 0.000 0.870 335 R HN -0.001 nan 8.270 nan 0.000 0.463 336 K N 0.199 120.492 120.400 -0.178 0.000 2.280 336 K HA -0.142 4.184 4.320 0.011 0.000 0.202 336 K C 0.174 176.672 176.600 -0.170 0.000 1.047 336 K CA 1.106 57.229 56.287 -0.275 0.000 0.942 336 K CB 0.128 32.287 32.500 -0.568 0.000 0.739 336 K HN 0.302 nan 8.250 nan 0.000 0.457 337 Y N -0.786 119.536 120.300 0.037 0.000 2.641 337 Y HA 0.124 4.679 4.550 0.009 0.000 0.248 337 Y C 1.785 177.770 175.900 0.143 0.000 1.170 337 Y CA -0.370 57.782 58.100 0.086 0.000 1.201 337 Y CB 0.181 38.680 38.460 0.066 0.000 1.232 337 Y HN 0.072 nan 8.280 nan 0.000 0.537 338 S N -1.542 114.281 115.700 0.206 0.000 2.399 338 S HA -0.138 4.339 4.470 0.011 0.000 0.231 338 S C 1.925 176.596 174.600 0.119 0.000 1.022 338 S CA 1.281 59.570 58.200 0.148 0.000 0.983 338 S CB -0.919 62.330 63.200 0.080 0.000 0.803 338 S HN 0.153 nan 8.310 nan 0.000 0.480 339 V N 0.506 120.490 119.914 0.117 0.000 2.255 339 V HA -0.168 3.958 4.120 0.011 0.000 0.247 339 V C 2.178 178.304 176.094 0.053 0.000 1.051 339 V CA 2.076 64.410 62.300 0.057 0.000 1.018 339 V CB -1.061 30.800 31.823 0.062 0.000 0.641 339 V HN 0.743 nan 8.190 nan 0.000 0.445 340 W N 0.479 121.783 121.300 0.007 0.000 2.335 340 W HA -0.193 4.476 4.660 0.015 0.000 0.311 340 W C 2.255 178.759 176.519 -0.025 0.000 1.213 340 W CA 1.960 59.289 57.345 -0.025 0.000 1.274 340 W CB -0.238 29.191 29.460 -0.051 0.000 1.148 340 W HN 0.185 nan 8.180 nan 0.000 0.498 341 I N 0.429 121.153 120.570 0.256 0.000 2.208 341 I HA -0.245 3.932 4.170 0.011 0.000 0.245 341 I C 2.625 178.668 176.117 -0.123 0.000 1.097 341 I CA 1.621 62.990 61.300 0.115 0.000 1.363 341 I CB -1.281 36.864 38.000 0.242 0.000 1.051 341 I HN 0.187 nan 8.210 nan 0.000 0.413 342 G N 0.356 109.103 108.800 -0.089 0.000 2.432 342 G HA2 -0.170 3.797 3.960 0.011 0.000 0.219 342 G HA3 -0.170 3.797 3.960 0.011 0.000 0.219 342 G C 1.707 176.459 174.900 -0.246 0.000 1.135 342 G CA 0.792 45.824 45.100 -0.112 0.000 0.767 342 G HN 0.505 nan 8.290 nan 0.000 0.550 343 G N 0.354 108.932 108.800 -0.371 0.000 2.402 343 G HA2 -0.175 3.792 3.960 0.011 0.000 0.216 343 G HA3 -0.175 3.792 3.960 0.011 0.000 0.216 343 G C 2.063 176.610 174.900 -0.589 0.000 1.162 343 G CA 1.498 46.298 45.100 -0.500 0.000 0.777 343 G HN 0.488 nan 8.290 nan 0.000 0.539 344 S N 0.065 115.312 115.700 -0.756 0.000 2.368 344 S HA -0.050 4.427 4.470 0.011 0.000 0.225 344 S C 2.396 176.802 174.600 -0.324 0.000 1.030 344 S CA 1.070 58.896 58.200 -0.622 0.000 0.999 344 S CB -0.258 62.488 63.200 -0.757 0.000 0.844 344 S HN 0.364 nan 8.310 nan 0.000 0.459 345 I N 0.773 121.182 120.570 -0.268 0.000 2.163 345 I HA -0.132 4.045 4.170 0.011 0.000 0.240 345 I C 2.345 178.310 176.117 -0.253 0.000 1.081 345 I CA 0.947 62.136 61.300 -0.184 0.000 1.353 345 I CB -0.333 37.589 38.000 -0.130 0.000 1.054 345 I HN 0.329 nan 8.210 nan 0.000 0.407 346 L N 1.215 122.223 121.223 -0.358 0.000 2.017 346 L HA -0.141 4.206 4.340 0.011 0.000 0.208 346 L C 2.463 178.873 176.870 -0.766 0.000 1.073 346 L CA 2.195 56.706 54.840 -0.547 0.000 0.745 346 L CB -0.797 40.860 42.059 -0.669 0.000 0.894 346 L HN 0.193 nan 8.230 nan 0.000 0.432 347 A N -1.385 120.994 122.820 -0.736 0.000 2.121 347 A HA -0.123 4.203 4.320 0.011 0.000 0.218 347 A C 2.291 179.865 177.584 -0.016 0.000 1.154 347 A CA 1.442 53.193 52.037 -0.477 0.000 0.679 347 A CB -0.824 18.062 19.000 -0.190 0.000 0.795 347 A HN 0.644 nan 8.150 nan 0.000 0.458 348 S N -1.136 114.516 115.700 -0.079 0.000 2.556 348 S HA 0.364 4.840 4.470 0.011 0.000 0.216 348 S C 0.346 174.955 174.600 0.014 0.000 0.970 348 S CA -0.442 57.770 58.200 0.019 0.000 0.912 348 S CB -0.426 62.774 63.200 0.000 0.000 0.790 348 S HN 0.331 nan 8.310 nan 0.000 0.504 349 L N 2.766 123.975 121.223 -0.024 0.000 2.349 349 L HA 0.291 4.638 4.340 0.011 0.000 0.275 349 L C 1.814 178.709 176.870 0.041 0.000 1.115 349 L CA -0.312 54.519 54.840 -0.015 0.000 0.820 349 L CB 1.210 43.229 42.059 -0.067 0.000 1.135 349 L HN 0.362 nan 8.230 nan 0.000 0.445 350 S N 0.161 115.876 115.700 0.024 0.000 2.374 350 S HA -0.229 4.247 4.470 0.011 0.000 0.227 350 S C 1.623 176.234 174.600 0.018 0.000 1.037 350 S CA 1.924 60.142 58.200 0.031 0.000 1.024 350 S CB -0.702 62.506 63.200 0.013 0.000 0.861 350 S HN 0.814 nan 8.310 nan 0.000 0.456 351 T N 1.152 115.702 114.554 -0.006 0.000 2.803 351 T HA -0.034 4.323 4.350 0.011 0.000 0.269 351 T C 1.251 175.926 174.700 -0.042 0.000 1.052 351 T CA 1.361 63.443 62.100 -0.030 0.000 1.136 351 T CB -0.535 68.300 68.868 -0.055 0.000 0.864 351 T HN 0.491 nan 8.240 nan 0.000 0.467 352 F N 1.800 121.622 119.950 -0.214 0.000 2.512 352 F HA 0.076 4.610 4.527 0.012 0.000 0.296 352 F C 2.246 177.842 175.800 -0.340 0.000 1.110 352 F CA 0.350 58.137 58.000 -0.356 0.000 1.446 352 F CB -0.216 38.503 39.000 -0.468 0.000 1.092 352 F HN -0.059 nan 8.300 nan 0.000 0.554 353 Q N 0.785 120.505 119.800 -0.134 0.000 2.170 353 Q HA -0.241 4.105 4.340 0.011 0.000 0.203 353 Q C 2.107 178.081 176.000 -0.044 0.000 0.976 353 Q CA 1.788 57.600 55.803 0.015 0.000 0.858 353 Q CB -0.948 27.892 28.738 0.169 0.000 0.907 353 Q HN 0.702 nan 8.270 nan 0.000 0.433 354 Q N -0.787 118.940 119.800 -0.121 0.000 2.437 354 Q HA -0.024 4.323 4.340 0.011 0.000 0.210 354 Q C 1.576 177.475 176.000 -0.168 0.000 0.972 354 Q CA 0.801 56.550 55.803 -0.089 0.000 0.903 354 Q CB -0.161 28.541 28.738 -0.061 0.000 0.967 354 Q HN 0.364 nan 8.270 nan 0.000 0.486 355 M N -0.760 118.559 119.600 -0.468 0.000 2.510 355 M HA 0.134 4.621 4.480 0.011 0.000 0.256 355 M C -0.258 175.802 176.300 -0.400 0.000 1.132 355 M CA -0.018 54.957 55.300 -0.541 0.000 1.105 355 M CB 0.156 32.175 32.600 -0.969 0.000 1.375 355 M HN 0.128 nan 8.290 nan 0.000 0.477 356 W N 1.903 122.944 121.300 -0.433 0.000 2.293 356 W HA 0.072 4.738 4.660 0.010 0.000 0.342 356 W C -0.010 176.548 176.519 0.066 0.000 1.274 356 W CA -0.408 56.874 57.345 -0.106 0.000 1.290 356 W CB 0.024 29.447 29.460 -0.062 0.000 1.176 356 W HN 0.015 nan 8.180 nan 0.000 0.570 357 I N 3.524 124.375 120.570 0.468 0.000 2.452 357 I HA 0.073 4.250 4.170 0.011 0.000 0.287 357 I C 0.984 177.356 176.117 0.424 0.000 1.079 357 I CA -0.287 61.239 61.300 0.378 0.000 1.387 357 I CB 0.124 38.378 38.000 0.423 0.000 1.404 357 I HN 0.361 nan 8.210 nan 0.000 0.522 358 T N 1.864 116.560 114.554 0.237 0.000 2.902 358 T HA 0.245 4.601 4.350 0.011 0.000 0.280 358 T C 0.888 175.584 174.700 -0.006 0.000 0.992 358 T CA -0.845 61.354 62.100 0.165 0.000 1.015 358 T CB 1.942 70.858 68.868 0.080 0.000 1.044 358 T HN 0.502 nan 8.240 nan 0.000 0.520 359 K N 0.460 120.857 120.400 -0.005 0.000 2.063 359 K HA -0.162 4.164 4.320 0.011 0.000 0.208 359 K C 2.381 178.878 176.600 -0.172 0.000 1.048 359 K CA 1.837 57.978 56.287 -0.243 0.000 0.928 359 K CB -0.675 31.829 32.500 0.006 0.000 0.713 359 K HN 0.812 nan 8.250 nan 0.000 0.442 360 Q N 0.386 120.144 119.800 -0.071 0.000 2.061 360 Q HA -0.220 4.127 4.340 0.011 0.000 0.204 360 Q C 1.744 177.701 176.000 -0.072 0.000 0.984 360 Q CA 2.073 57.843 55.803 -0.054 0.000 0.846 360 Q CB -0.077 28.646 28.738 -0.025 0.000 0.902 360 Q HN 0.488 nan 8.270 nan 0.000 0.421 361 E N -0.710 119.454 120.200 -0.061 0.000 2.077 361 E HA -0.227 4.130 4.350 0.011 0.000 0.193 361 E C 1.757 178.293 176.600 -0.106 0.000 0.989 361 E CA 1.272 57.640 56.400 -0.053 0.000 0.800 361 E CB -0.248 29.456 29.700 0.005 0.000 0.746 361 E HN 0.458 nan 8.360 nan 0.000 0.452 362 Y N 2.102 122.198 120.300 -0.340 0.000 2.181 362 Y HA -0.234 4.323 4.550 0.012 0.000 0.288 362 Y C 1.727 177.468 175.900 -0.265 0.000 1.146 362 Y CA 1.731 59.578 58.100 -0.422 0.000 1.164 362 Y CB -0.028 37.797 38.460 -1.059 0.000 0.982 362 Y HN -0.048 nan 8.280 nan 0.000 0.515 363 D N 0.179 120.453 120.400 -0.211 0.000 2.144 363 D HA -0.167 4.480 4.640 0.011 0.000 0.199 363 D C 1.883 178.059 176.300 -0.206 0.000 0.984 363 D CA 1.774 55.662 54.000 -0.186 0.000 0.834 363 D CB -0.154 40.601 40.800 -0.076 0.000 0.955 363 D HN 0.601 nan 8.370 nan 0.000 0.465 364 E N -0.344 119.757 120.200 -0.166 0.000 2.216 364 E HA 0.071 4.428 4.350 0.011 0.000 0.192 364 E C 1.588 178.102 176.600 -0.143 0.000 0.988 364 E CA 0.745 57.071 56.400 -0.123 0.000 0.834 364 E CB 0.269 29.922 29.700 -0.078 0.000 0.772 364 E HN 0.175 nan 8.360 nan 0.000 0.479 365 A N 0.431 123.135 122.820 -0.194 0.000 2.211 365 A HA 0.478 4.805 4.320 0.011 0.000 0.208 365 A C 1.022 178.467 177.584 -0.231 0.000 1.250 365 A CA 0.585 52.525 52.037 -0.162 0.000 0.935 365 A CB 0.406 19.348 19.000 -0.097 0.000 0.982 365 A HN 0.251 nan 8.150 nan 0.000 0.490 366 G N -0.419 108.107 108.800 -0.457 0.000 2.782 366 G HA2 -0.136 3.831 3.960 0.011 0.000 0.228 366 G HA3 -0.136 3.831 3.960 0.011 0.000 0.228 366 G C -1.630 173.044 174.900 -0.377 0.000 1.372 366 G CA -0.220 44.529 45.100 -0.585 0.000 0.862 366 G HN 0.065 nan 8.290 nan 0.000 0.547 367 P HA -0.068 nan 4.420 nan 0.000 0.219 367 P C 2.114 179.435 177.300 0.036 0.000 1.146 367 P CA 2.362 65.567 63.100 0.174 0.000 0.808 367 P CB -0.146 31.658 31.700 0.173 0.000 0.779 368 S N -1.013 114.687 115.700 -0.000 0.000 2.507 368 S HA -0.114 4.363 4.470 0.011 0.000 0.235 368 S C 1.866 176.452 174.600 -0.023 0.000 0.988 368 S CA 0.311 58.522 58.200 0.019 0.000 0.944 368 S CB -1.562 61.712 63.200 0.122 0.000 0.762 368 S HN 0.110 nan 8.310 nan 0.000 0.526 369 I N 1.053 121.616 120.570 -0.012 0.000 2.657 369 I HA -0.119 4.058 4.170 0.011 0.000 0.261 369 I C 2.245 178.365 176.117 0.004 0.000 1.212 369 I CA 0.813 62.124 61.300 0.019 0.000 1.453 369 I CB -0.185 37.836 38.000 0.035 0.000 1.092 369 I HN 0.335 nan 8.210 nan 0.000 0.452 370 V N 1.239 121.097 119.914 -0.094 0.000 2.490 370 V HA -0.303 3.824 4.120 0.011 0.000 0.250 370 V C 2.314 178.330 176.094 -0.130 0.000 1.061 370 V CA 2.064 64.274 62.300 -0.149 0.000 1.064 370 V CB -0.747 30.959 31.823 -0.196 0.000 0.670 370 V HN 0.512 nan 8.190 nan 0.000 0.461 371 H N 0.643 119.761 119.070 0.080 0.000 2.428 371 H HA -0.063 4.499 4.556 0.011 0.000 0.296 371 H C 2.377 177.770 175.328 0.110 0.000 1.062 371 H CA 1.752 57.851 56.048 0.085 0.000 1.350 371 H CB -0.194 29.603 29.762 0.058 0.000 1.403 371 H HN 0.574 nan 8.280 nan 0.000 0.533 372 R N 0.998 121.615 120.500 0.195 0.000 2.210 372 R HA 0.026 4.373 4.340 0.011 0.000 0.203 372 R C 1.455 177.935 176.300 0.299 0.000 1.010 372 R CA 0.615 56.819 56.100 0.175 0.000 1.008 372 R CB 0.273 30.641 30.300 0.112 0.000 0.923 372 R HN -0.025 nan 8.270 nan 0.000 0.469 373 K N -0.034 120.511 120.400 0.242 0.000 2.335 373 K HA 0.163 4.490 4.320 0.011 0.000 0.195 373 K C -0.168 176.494 176.600 0.102 0.000 1.058 373 K CA 0.252 56.674 56.287 0.224 0.000 0.988 373 K CB 0.823 33.395 32.500 0.118 0.000 0.880 373 K HN 0.099 nan 8.250 nan 0.000 0.513 374 C N 2.707 122.005 119.300 -0.004 0.000 2.258 374 C HA 0.573 5.040 4.460 0.011 0.000 0.321 374 C C -0.297 174.733 174.990 0.068 0.000 1.168 374 C CA -0.990 57.831 59.018 -0.329 0.000 1.531 374 C CB -1.749 25.634 27.740 -0.595 0.000 2.095 374 C HN 0.380 nan 8.230 nan 0.000 0.449 375 F N 0.000 119.979 119.950 0.048 0.000 2.286 375 F HA 0.000 4.534 4.527 0.011 0.000 0.279 375 F CA 0.000 58.028 58.000 0.047 0.000 1.383 375 F CB 0.000 39.062 39.000 0.103 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574