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 3cke_1_A DATA FIRST_RESID 13 DATA SEQUENCE SLEPPPSTFQ PLCHPLVEEV SKEVDGYFLQ HWNFPNEKAR KKFVAAGFSR DATA SEQUENCE VTCLYFPKAL DDRIHFACRL LTVLFLIDDL LEYMSFEEGS AYNEKLIPIS DATA SEQUENCE RGDVLPDRSI PVEYIIYDLW ESMRAHDREM ADEILEPVFL FMRAQTDRTR DATA SEQUENCE ARPMGLGGYL EYRERDVGKE LLAALMRFSM GLKLSPSELQ RVREIDANCS DATA SEQUENCE KHLSVVNDIY SYEKELYTXX XXXXXXXXLC TSVQILAQEA DVTAEAAKRV DATA SEQUENCE LFVMCREWEL RHQLLVARLS AEGLETPGLA AYVEGLEYQM SGNELWSQTT DATA SEQUENCE LRYSV 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.625 174.600 0.042 0.000 1.055 13 S CA 0.000 58.223 58.200 0.038 0.000 1.107 13 S CB 0.000 63.233 63.200 0.055 0.000 0.593 14 L N 2.831 124.094 121.223 0.067 0.000 2.456 14 L HA 0.437 4.787 4.340 0.018 0.000 0.277 14 L C -0.471 176.450 176.870 0.084 0.000 1.124 14 L CA 0.401 55.288 54.840 0.078 0.000 0.880 14 L CB -0.140 41.980 42.059 0.103 0.000 1.192 14 L HN 0.545 nan 8.230 nan 0.000 0.463 15 E N 6.782 126.993 120.200 0.019 0.000 2.130 15 E HA 0.295 4.656 4.350 0.018 0.000 0.284 15 E C -2.190 174.318 176.600 -0.152 0.000 1.018 15 E CA -1.865 54.515 56.400 -0.034 0.000 0.817 15 E CB 0.470 30.142 29.700 -0.046 0.000 1.078 15 E HN 0.507 nan 8.360 nan 0.000 0.396 16 P HA 0.061 nan 4.420 nan 0.000 0.271 16 P C -2.249 174.752 177.300 -0.497 0.000 1.220 16 P CA -0.868 61.815 63.100 -0.695 0.000 0.768 16 P CB 0.034 31.428 31.700 -0.510 0.000 0.848 17 P HA 0.190 nan 4.420 nan 0.000 0.271 17 P C -2.540 174.623 177.300 -0.228 0.000 1.244 17 P CA -1.311 61.614 63.100 -0.291 0.000 0.793 17 P CB -0.709 30.852 31.700 -0.231 0.000 0.984 18 P HA 0.124 nan 4.420 nan 0.000 0.267 18 P C -0.248 176.983 177.300 -0.116 0.000 1.200 18 P CA 0.499 63.531 63.100 -0.112 0.000 0.772 18 P CB 0.310 31.957 31.700 -0.088 0.000 0.855 19 S N 0.028 115.666 115.700 -0.102 0.000 2.541 19 S HA 0.410 4.891 4.470 0.018 0.000 0.271 19 S C 0.634 175.161 174.600 -0.123 0.000 1.133 19 S CA -0.255 57.865 58.200 -0.133 0.000 0.876 19 S CB 0.772 63.924 63.200 -0.079 0.000 1.105 19 S HN 0.484 nan 8.310 nan 0.000 0.470 20 T N 1.049 115.469 114.554 -0.223 0.000 3.107 20 T HA 0.360 4.720 4.350 0.018 0.000 0.249 20 T C 0.093 174.839 174.700 0.077 0.000 1.096 20 T CA 0.140 62.178 62.100 -0.104 0.000 1.012 20 T CB -0.446 68.351 68.868 -0.119 0.000 0.977 20 T HN 0.329 nan 8.240 nan 0.000 0.527 21 F N 2.814 122.722 119.950 -0.069 0.000 2.399 21 F HA 0.613 5.151 4.527 0.018 0.000 0.328 21 F C 0.368 176.100 175.800 -0.112 0.000 1.084 21 F CA -2.258 55.655 58.000 -0.145 0.000 1.053 21 F CB 1.298 40.189 39.000 -0.182 0.000 1.209 21 F HN 0.258 nan 8.300 nan 0.000 0.502 22 Q N 2.722 122.544 119.800 0.038 0.000 2.359 22 Q HA 0.589 4.940 4.340 0.018 0.000 0.274 22 Q C -3.211 172.801 176.000 0.020 0.000 1.074 22 Q CA -2.144 53.681 55.803 0.037 0.000 0.810 22 Q CB 2.828 31.600 28.738 0.056 0.000 1.342 22 Q HN 0.264 nan 8.270 nan 0.000 0.427 23 P HA 0.212 nan 4.420 nan 0.000 0.272 23 P C -1.236 176.145 177.300 0.135 0.000 1.230 23 P CA -0.366 62.780 63.100 0.076 0.000 0.788 23 P CB 0.916 32.651 31.700 0.058 0.000 0.949 24 L N 1.866 123.189 121.223 0.166 0.000 2.472 24 L HA 0.507 4.858 4.340 0.018 0.000 0.260 24 L C -1.319 175.595 176.870 0.073 0.000 0.963 24 L CA -0.557 54.363 54.840 0.134 0.000 0.829 24 L CB 1.819 43.977 42.059 0.166 0.000 1.348 24 L HN 0.513 nan 8.230 nan 0.000 0.408 25 C N 2.548 121.876 119.300 0.046 0.000 2.470 25 C HA 0.547 5.017 4.460 0.018 0.000 0.341 25 C C -0.351 174.673 174.990 0.057 0.000 1.190 25 C CA -0.538 58.516 59.018 0.061 0.000 1.904 25 C CB 1.084 28.859 27.740 0.058 0.000 2.354 25 C HN 0.870 nan 8.230 nan 0.000 0.509 26 H N 3.059 122.133 119.070 0.007 0.000 2.722 26 H HA 0.218 4.785 4.556 0.018 0.000 0.328 26 H C -1.656 173.672 175.328 0.000 0.000 1.067 26 H CA -1.045 55.005 56.048 0.004 0.000 1.447 26 H CB 1.572 31.349 29.762 0.025 0.000 1.469 26 H HN 0.454 nan 8.280 nan 0.000 0.544 27 P HA -0.176 nan 4.420 nan 0.000 0.215 27 P C 1.456 178.863 177.300 0.179 0.000 1.163 27 P CA 1.308 64.459 63.100 0.085 0.000 0.894 27 P CB 0.191 31.881 31.700 -0.017 0.000 0.791 28 L N -0.956 120.473 121.223 0.344 0.000 2.711 28 L HA -0.036 4.315 4.340 0.018 0.000 0.242 28 L C 2.256 179.160 176.870 0.056 0.000 1.153 28 L CA 0.112 55.040 54.840 0.146 0.000 0.898 28 L CB -0.831 41.281 42.059 0.089 0.000 1.044 28 L HN -0.075 nan 8.230 nan 0.000 0.437 29 V N 0.436 120.406 119.914 0.095 0.000 2.278 29 V HA -0.319 3.812 4.120 0.018 0.000 0.251 29 V C 2.515 178.611 176.094 0.003 0.000 1.062 29 V CA 2.127 64.448 62.300 0.034 0.000 1.038 29 V CB -0.006 31.851 31.823 0.057 0.000 0.646 29 V HN 0.534 nan 8.190 nan 0.000 0.447 30 E N -0.133 120.073 120.200 0.010 0.000 2.077 30 E HA -0.214 4.147 4.350 0.018 0.000 0.193 30 E C 2.100 178.695 176.600 -0.009 0.000 0.989 30 E CA 1.760 58.158 56.400 -0.003 0.000 0.800 30 E CB -0.325 29.375 29.700 0.000 0.000 0.746 30 E HN 0.790 nan 8.360 nan 0.000 0.452 31 E N 0.464 120.660 120.200 -0.008 0.000 2.046 31 E HA -0.085 4.275 4.350 0.018 0.000 0.190 31 E C 2.316 178.901 176.600 -0.025 0.000 0.982 31 E CA 0.736 57.126 56.400 -0.016 0.000 0.800 31 E CB -0.382 29.306 29.700 -0.020 0.000 0.756 31 E HN 0.004 nan 8.360 nan 0.000 0.449 32 V N 0.783 120.675 119.914 -0.037 0.000 2.287 32 V HA -0.300 3.830 4.120 0.018 0.000 0.248 32 V C 2.374 178.464 176.094 -0.008 0.000 1.053 32 V CA 1.973 64.250 62.300 -0.039 0.000 1.027 32 V CB -0.793 30.989 31.823 -0.070 0.000 0.646 32 V HN 0.290 nan 8.190 nan 0.000 0.447 33 S N -0.539 115.151 115.700 -0.016 0.000 2.359 33 S HA -0.311 4.170 4.470 0.018 0.000 0.222 33 S C 2.100 176.708 174.600 0.013 0.000 1.038 33 S CA 2.252 60.442 58.200 -0.017 0.000 1.051 33 S CB -0.276 62.897 63.200 -0.044 0.000 0.944 33 S HN 0.494 nan 8.310 nan 0.000 0.433 34 K N 1.328 121.733 120.400 0.009 0.000 2.032 34 K HA -0.168 4.163 4.320 0.018 0.000 0.218 34 K C 2.214 178.855 176.600 0.069 0.000 1.054 34 K CA 2.183 58.487 56.287 0.028 0.000 0.941 34 K CB -0.695 31.813 32.500 0.014 0.000 0.720 34 K HN 0.600 nan 8.250 nan 0.000 0.449 35 E N -0.007 120.225 120.200 0.054 0.000 2.033 35 E HA -0.209 4.152 4.350 0.018 0.000 0.199 35 E C 1.829 178.532 176.600 0.171 0.000 1.011 35 E CA 2.035 58.480 56.400 0.075 0.000 0.815 35 E CB -0.032 29.667 29.700 -0.002 0.000 0.755 35 E HN 0.084 nan 8.360 nan 0.000 0.451 36 V N 1.767 121.786 119.914 0.175 0.000 2.407 36 V HA -0.242 3.889 4.120 0.018 0.000 0.248 36 V C 1.953 178.351 176.094 0.507 0.000 1.055 36 V CA 2.052 64.550 62.300 0.331 0.000 1.049 36 V CB -0.638 31.322 31.823 0.229 0.000 0.662 36 V HN 0.275 nan 8.190 nan 0.000 0.455 37 D N 0.960 121.547 120.400 0.312 0.000 2.078 37 D HA -0.109 4.541 4.640 0.018 0.000 0.193 37 D C 2.285 178.845 176.300 0.433 0.000 0.990 37 D CA 1.803 56.009 54.000 0.345 0.000 0.827 37 D CB -0.858 40.013 40.800 0.119 0.000 0.975 37 D HN 0.420 nan 8.370 nan 0.000 0.451 38 G N -0.222 108.752 108.800 0.289 0.000 2.469 38 G HA2 -0.348 3.622 3.960 0.018 0.000 0.219 38 G HA3 -0.348 3.622 3.960 0.018 0.000 0.219 38 G C 1.623 176.700 174.900 0.296 0.000 1.150 38 G CA 1.115 46.357 45.100 0.236 0.000 0.763 38 G HN 0.300 nan 8.290 nan 0.000 0.561 39 Y N 0.899 121.352 120.300 0.255 0.000 2.053 39 Y HA -0.189 4.370 4.550 0.015 0.000 0.277 39 Y C 2.461 178.521 175.900 0.267 0.000 1.159 39 Y CA 2.072 60.313 58.100 0.234 0.000 1.125 39 Y CB -0.544 37.997 38.460 0.135 0.000 0.969 39 Y HN 0.177 nan 8.280 nan 0.000 0.492 40 F N -0.316 119.880 119.950 0.408 0.000 2.293 40 F HA -0.153 4.386 4.527 0.020 0.000 0.300 40 F C 2.204 178.216 175.800 0.353 0.000 1.086 40 F CA 0.998 59.213 58.000 0.359 0.000 1.375 40 F CB -0.684 38.562 39.000 0.409 0.000 1.045 40 F HN 0.049 nan 8.300 nan 0.000 0.516 41 L N 0.063 121.537 121.223 0.419 0.000 2.353 41 L HA -0.214 4.136 4.340 0.018 0.000 0.220 41 L C 2.216 179.147 176.870 0.103 0.000 1.133 41 L CA 1.443 56.374 54.840 0.151 0.000 0.798 41 L CB -0.456 41.667 42.059 0.107 0.000 0.922 41 L HN 0.379 nan 8.230 nan 0.000 0.445 42 Q N -3.169 116.676 119.800 0.075 0.000 2.422 42 Q HA -0.006 4.344 4.340 0.018 0.000 0.255 42 Q C 1.765 177.693 176.000 -0.120 0.000 0.864 42 Q CA -0.112 55.654 55.803 -0.061 0.000 0.968 42 Q CB 0.012 28.639 28.738 -0.186 0.000 1.130 42 Q HN 0.390 nan 8.270 nan 0.000 0.556 43 H N -0.647 118.402 119.070 -0.035 0.000 2.465 43 H HA 0.076 4.641 4.556 0.015 0.000 0.289 43 H C -0.205 175.141 175.328 0.029 0.000 1.022 43 H CA 0.323 56.334 56.048 -0.062 0.000 1.340 43 H CB 0.260 29.803 29.762 -0.364 0.000 1.437 43 H HN 0.280 nan 8.280 nan 0.000 0.539 44 W N 2.916 124.268 121.300 0.087 0.000 2.322 44 W HA 0.096 4.765 4.660 0.015 0.000 0.307 44 W C -0.326 176.205 176.519 0.021 0.000 1.220 44 W CA -0.588 56.757 57.345 -0.000 0.000 1.210 44 W CB 0.492 29.915 29.460 -0.061 0.000 1.223 44 W HN -0.052 nan 8.180 nan 0.000 0.511 45 N N 6.345 124.729 118.700 -0.527 0.000 2.549 45 N HA 0.011 4.761 4.740 0.018 0.000 0.267 45 N C -0.969 174.408 175.510 -0.221 0.000 1.182 45 N CA 0.370 53.251 53.050 -0.283 0.000 1.019 45 N CB -0.407 37.881 38.487 -0.331 0.000 1.380 45 N HN 0.129 nan 8.380 nan 0.000 0.505 46 F N 2.154 122.124 119.950 0.033 0.000 2.472 46 F HA 0.211 4.748 4.527 0.016 0.000 0.364 46 F C -0.649 175.187 175.800 0.060 0.000 1.090 46 F CA -1.795 56.271 58.000 0.111 0.000 1.188 46 F CB 0.480 39.552 39.000 0.119 0.000 1.105 46 F HN 0.310 nan 8.300 nan 0.000 0.536 47 P HA -0.250 nan 4.420 nan 0.000 0.222 47 P C -0.233 177.143 177.300 0.126 0.000 1.157 47 P CA 2.220 65.396 63.100 0.127 0.000 0.905 47 P CB 0.154 31.934 31.700 0.133 0.000 0.792 48 N N -4.143 114.653 118.700 0.160 0.000 2.598 48 N HA 0.126 4.877 4.740 0.018 0.000 0.164 48 N C 0.882 176.460 175.510 0.113 0.000 1.814 48 N CA -0.326 52.793 53.050 0.115 0.000 1.263 48 N CB -0.262 38.279 38.487 0.089 0.000 1.859 48 N HN -0.178 nan 8.380 nan 0.000 0.398 49 E N -0.499 119.753 120.200 0.086 0.000 2.399 49 E HA 0.227 4.587 4.350 0.018 0.000 0.206 49 E C 1.322 177.962 176.600 0.066 0.000 0.812 49 E CA 0.241 56.674 56.400 0.056 0.000 1.138 49 E CB 0.113 29.833 29.700 0.034 0.000 1.140 49 E HN 0.389 nan 8.360 nan 0.000 0.536 50 K N 0.376 120.823 120.400 0.079 0.000 2.160 50 K HA -0.149 4.182 4.320 0.018 0.000 0.206 50 K C 1.769 178.441 176.600 0.120 0.000 1.047 50 K CA 1.414 57.750 56.287 0.082 0.000 0.930 50 K CB -0.170 32.379 32.500 0.080 0.000 0.720 50 K HN 0.200 nan 8.250 nan 0.000 0.450 51 A N 1.237 124.164 122.820 0.178 0.000 1.854 51 A HA -0.084 4.247 4.320 0.018 0.000 0.214 51 A C 2.042 179.801 177.584 0.293 0.000 1.192 51 A CA 1.094 53.308 52.037 0.295 0.000 0.611 51 A CB -0.403 18.856 19.000 0.433 0.000 0.832 51 A HN 0.293 nan 8.150 nan 0.000 0.442 52 R N -0.020 120.541 120.500 0.102 0.000 2.127 52 R HA -0.130 4.220 4.340 0.018 0.000 0.238 52 R C 2.127 178.434 176.300 0.012 0.000 1.134 52 R CA 1.649 57.654 56.100 -0.159 0.000 0.975 52 R CB -0.250 29.873 30.300 -0.297 0.000 0.865 52 R HN 0.532 nan 8.270 nan 0.000 0.447 53 K N 0.494 120.914 120.400 0.033 0.000 2.025 53 K HA -0.154 4.177 4.320 0.018 0.000 0.207 53 K C 2.105 178.717 176.600 0.020 0.000 1.049 53 K CA 1.120 57.416 56.287 0.016 0.000 0.933 53 K CB -0.091 32.419 32.500 0.017 0.000 0.714 53 K HN 0.063 nan 8.250 nan 0.000 0.438 54 K N 0.741 121.182 120.400 0.068 0.000 2.026 54 K HA -0.179 4.151 4.320 0.018 0.000 0.208 54 K C 2.102 178.716 176.600 0.024 0.000 1.048 54 K CA 1.215 57.532 56.287 0.050 0.000 0.929 54 K CB -0.236 32.327 32.500 0.105 0.000 0.713 54 K HN -0.011 nan 8.250 nan 0.000 0.439 55 F N 1.842 121.778 119.950 -0.023 0.000 2.043 55 F HA -0.288 4.249 4.527 0.016 0.000 0.297 55 F C 1.871 177.534 175.800 -0.229 0.000 1.118 55 F CA 1.794 59.757 58.000 -0.062 0.000 1.202 55 F CB -0.702 38.403 39.000 0.174 0.000 0.965 55 F HN -0.156 nan 8.300 nan 0.000 0.482 56 V N 0.580 120.339 119.914 -0.259 0.000 2.392 56 V HA -0.307 3.823 4.120 0.018 0.000 0.249 56 V C 2.748 178.624 176.094 -0.363 0.000 1.059 56 V CA 1.693 63.773 62.300 -0.366 0.000 1.051 56 V CB -1.778 29.950 31.823 -0.159 0.000 0.658 56 V HN 0.541 nan 8.190 nan 0.000 0.455 57 A N 0.228 122.886 122.820 -0.270 0.000 1.902 57 A HA -0.143 4.188 4.320 0.018 0.000 0.217 57 A C 2.484 179.861 177.584 -0.345 0.000 1.181 57 A CA 2.109 54.002 52.037 -0.240 0.000 0.623 57 A CB -0.843 18.063 19.000 -0.157 0.000 0.818 57 A HN 0.586 nan 8.150 nan 0.000 0.443 58 A N -1.189 121.319 122.820 -0.519 0.000 1.917 58 A HA 0.221 4.551 4.320 0.018 0.000 0.219 58 A C 2.179 179.355 177.584 -0.680 0.000 1.182 58 A CA 1.997 53.598 52.037 -0.727 0.000 0.633 58 A CB -1.448 16.717 19.000 -1.391 0.000 0.819 58 A HN 2.138 nan 8.150 nan 0.000 0.448 59 G N -2.081 106.292 108.800 -0.712 0.000 2.298 59 G HA2 -0.287 3.683 3.960 0.018 0.000 0.287 59 G HA3 -0.287 3.683 3.960 0.018 0.000 0.287 59 G C 0.437 175.112 174.900 -0.374 0.000 1.075 59 G CA 0.359 45.185 45.100 -0.456 0.000 0.960 59 G HN 0.484 nan 8.290 nan 0.000 0.502 60 F N 0.695 120.376 119.950 -0.449 0.000 2.087 60 F HA -0.222 4.315 4.527 0.017 0.000 0.299 60 F C 2.828 178.457 175.800 -0.285 0.000 1.100 60 F CA 1.617 59.342 58.000 -0.460 0.000 1.226 60 F CB -0.189 38.504 39.000 -0.512 0.000 0.983 60 F HN 0.382 nan 8.300 nan 0.000 0.479 61 S N -0.418 115.253 115.700 -0.048 0.000 2.453 61 S HA -0.094 4.386 4.470 0.018 0.000 0.231 61 S C 1.726 176.297 174.600 -0.049 0.000 1.005 61 S CA 0.660 58.834 58.200 -0.044 0.000 0.949 61 S CB -0.238 62.941 63.200 -0.035 0.000 0.774 61 S HN 0.353 nan 8.310 nan 0.000 0.510 62 R N 0.463 120.924 120.500 -0.065 0.000 2.119 62 R HA 0.076 4.427 4.340 0.018 0.000 0.222 62 R C 2.001 178.305 176.300 0.007 0.000 1.088 62 R CA 0.763 56.843 56.100 -0.034 0.000 0.984 62 R CB -0.434 29.833 30.300 -0.056 0.000 0.884 62 R HN 0.252 nan 8.270 nan 0.000 0.447 63 V N 0.825 120.739 119.914 0.001 0.000 2.358 63 V HA -0.201 3.930 4.120 0.018 0.000 0.246 63 V C 2.078 178.147 176.094 -0.041 0.000 1.047 63 V CA 2.102 64.426 62.300 0.039 0.000 1.035 63 V CB -0.490 31.321 31.823 -0.019 0.000 0.658 63 V HN 0.361 nan 8.190 nan 0.000 0.452 64 T N -1.072 113.408 114.554 -0.123 0.000 2.746 64 T HA -0.229 4.131 4.350 0.018 0.000 0.267 64 T C 1.850 176.475 174.700 -0.125 0.000 1.039 64 T CA 1.897 63.862 62.100 -0.226 0.000 1.142 64 T CB -0.550 68.245 68.868 -0.122 0.000 0.866 64 T HN 0.524 nan 8.240 nan 0.000 0.444 65 C N 0.847 120.141 119.300 -0.010 0.000 2.437 65 C HA 0.218 4.688 4.460 0.018 0.000 0.283 65 C C 2.531 177.582 174.990 0.101 0.000 1.424 65 C CA -0.047 59.019 59.018 0.080 0.000 1.782 65 C CB -1.482 26.309 27.740 0.086 0.000 1.833 65 C HN 0.525 nan 8.230 nan 0.000 0.532 66 L N -1.217 120.052 121.223 0.077 0.000 2.162 66 L HA -0.023 4.327 4.340 0.018 0.000 0.205 66 L C 2.189 179.061 176.870 0.002 0.000 1.086 66 L CA 1.461 56.345 54.840 0.073 0.000 0.778 66 L CB -0.251 41.881 42.059 0.121 0.000 0.928 66 L HN 0.291 nan 8.230 nan 0.000 0.446 67 Y N -1.048 119.111 120.300 -0.234 0.000 2.314 67 Y HA -0.022 4.538 4.550 0.017 0.000 0.294 67 Y C 0.934 176.784 175.900 -0.082 0.000 1.119 67 Y CA 0.891 58.787 58.100 -0.339 0.000 1.179 67 Y CB 0.080 38.040 38.460 -0.833 0.000 1.025 67 Y HN 0.007 nan 8.280 nan 0.000 0.541 68 F N 1.397 121.450 119.950 0.171 0.000 2.664 68 F HA 0.302 4.839 4.527 0.017 0.000 0.322 68 F C -1.688 174.185 175.800 0.122 0.000 1.324 68 F CA -1.930 56.137 58.000 0.112 0.000 1.154 68 F CB 0.587 39.649 39.000 0.104 0.000 1.236 68 F HN -0.063 nan 8.300 nan 0.000 0.532 69 P HA -0.170 nan 4.420 nan 0.000 0.228 69 P C 0.699 177.954 177.300 -0.075 0.000 1.151 69 P CA 1.191 64.332 63.100 0.068 0.000 0.770 69 P CB 0.267 31.939 31.700 -0.046 0.000 0.786 70 K N -0.483 119.899 120.400 -0.029 0.000 2.440 70 K HA 0.344 4.674 4.320 0.018 0.000 0.206 70 K C 0.771 177.383 176.600 0.020 0.000 1.025 70 K CA -0.473 55.758 56.287 -0.094 0.000 1.135 70 K CB 0.490 32.909 32.500 -0.136 0.000 0.856 70 K HN 0.043 nan 8.250 nan 0.000 0.502 71 A N 1.156 124.088 122.820 0.186 0.000 2.407 71 A HA 0.296 4.626 4.320 0.018 0.000 0.248 71 A C 0.334 178.059 177.584 0.235 0.000 1.082 71 A CA -0.396 51.763 52.037 0.203 0.000 0.785 71 A CB 0.144 19.303 19.000 0.266 0.000 1.020 71 A HN 0.323 nan 8.150 nan 0.000 0.489 72 L N 1.900 123.193 121.223 0.116 0.000 2.490 72 L HA 0.006 4.357 4.340 0.018 0.000 0.274 72 L C 0.806 177.776 176.870 0.166 0.000 1.201 72 L CA -0.456 54.447 54.840 0.105 0.000 0.869 72 L CB 0.178 42.264 42.059 0.044 0.000 1.123 72 L HN 0.779 nan 8.230 nan 0.000 0.484 73 D N 1.508 122.009 120.400 0.169 0.000 2.158 73 D HA -0.195 4.455 4.640 0.018 0.000 0.197 73 D C 1.079 177.427 176.300 0.081 0.000 0.995 73 D CA 1.707 55.803 54.000 0.160 0.000 0.846 73 D CB -0.040 40.832 40.800 0.120 0.000 0.941 73 D HN 0.681 nan 8.370 nan 0.000 0.456 74 D N -0.410 120.041 120.400 0.085 0.000 2.370 74 D HA 0.025 4.675 4.640 0.018 0.000 0.230 74 D C 1.202 177.563 176.300 0.101 0.000 1.143 74 D CA -0.061 53.982 54.000 0.072 0.000 0.834 74 D CB 0.245 41.111 40.800 0.110 0.000 0.944 74 D HN 0.191 nan 8.370 nan 0.000 0.504 75 R N -0.706 119.867 120.500 0.121 0.000 2.573 75 R HA 0.137 4.488 4.340 0.018 0.000 0.224 75 R C 1.751 178.117 176.300 0.109 0.000 0.904 75 R CA -0.381 55.827 56.100 0.181 0.000 0.995 75 R CB -0.082 30.230 30.300 0.021 0.000 1.430 75 R HN -0.030 nan 8.270 nan 0.000 0.631 76 I N 2.922 123.518 120.570 0.043 0.000 2.399 76 I HA -0.303 3.877 4.170 0.018 0.000 0.254 76 I C 2.325 178.422 176.117 -0.033 0.000 1.146 76 I CA 1.825 63.109 61.300 -0.026 0.000 1.412 76 I CB -0.353 37.460 38.000 -0.311 0.000 1.076 76 I HN 0.284 nan 8.210 nan 0.000 0.432 77 H N -1.027 117.931 119.070 -0.186 0.000 2.462 77 H HA -0.117 4.450 4.556 0.018 0.000 0.292 77 H C 2.034 177.235 175.328 -0.211 0.000 1.049 77 H CA 1.385 57.292 56.048 -0.235 0.000 1.334 77 H CB -1.331 28.222 29.762 -0.350 0.000 1.404 77 H HN 0.413 nan 8.280 nan 0.000 0.544 78 F N 1.813 121.362 119.950 -0.669 0.000 2.171 78 F HA -0.059 4.477 4.527 0.014 0.000 0.300 78 F C 3.059 178.722 175.800 -0.228 0.000 1.090 78 F CA 1.103 58.812 58.000 -0.485 0.000 1.293 78 F CB -0.200 38.621 39.000 -0.298 0.000 1.013 78 F HN 0.338 nan 8.300 nan 0.000 0.486 79 A N -0.661 122.210 122.820 0.084 0.000 1.855 79 A HA -0.189 4.141 4.320 0.018 0.000 0.215 79 A C 2.253 179.861 177.584 0.041 0.000 1.191 79 A CA 1.710 53.814 52.037 0.110 0.000 0.613 79 A CB -1.472 17.698 19.000 0.282 0.000 0.829 79 A HN 0.474 nan 8.150 nan 0.000 0.442 80 C N -0.839 118.474 119.300 0.022 0.000 2.413 80 C HA -0.123 4.347 4.460 0.018 0.000 0.276 80 C C 2.894 177.888 174.990 0.007 0.000 1.248 80 C CA 1.269 60.289 59.018 0.002 0.000 1.742 80 C CB -1.451 26.295 27.740 0.010 0.000 2.017 80 C HN 0.607 nan 8.230 nan 0.000 0.481 81 R N 0.227 120.755 120.500 0.047 0.000 2.073 81 R HA -0.066 4.284 4.340 0.018 0.000 0.234 81 R C 2.285 178.643 176.300 0.096 0.000 1.134 81 R CA 1.092 57.300 56.100 0.181 0.000 0.952 81 R CB -0.524 29.833 30.300 0.096 0.000 0.850 81 R HN 0.504 nan 8.270 nan 0.000 0.433 82 L N 0.887 122.090 121.223 -0.034 0.000 1.989 82 L HA -0.222 4.128 4.340 0.018 0.000 0.211 82 L C 2.231 179.048 176.870 -0.089 0.000 1.071 82 L CA 1.539 56.324 54.840 -0.093 0.000 0.749 82 L CB -0.238 41.710 42.059 -0.184 0.000 0.890 82 L HN 0.271 nan 8.230 nan 0.000 0.431 83 L N -1.170 119.989 121.223 -0.107 0.000 2.017 83 L HA -0.230 4.120 4.340 0.018 0.000 0.208 83 L C 2.529 179.306 176.870 -0.155 0.000 1.073 83 L CA 1.747 56.497 54.840 -0.151 0.000 0.745 83 L CB -1.108 40.891 42.059 -0.100 0.000 0.894 83 L HN 0.295 nan 8.230 nan 0.000 0.432 84 T N -0.316 114.098 114.554 -0.233 0.000 2.624 84 T HA -0.256 4.104 4.350 0.018 0.000 0.268 84 T C 1.896 176.293 174.700 -0.505 0.000 1.041 84 T CA 1.834 63.624 62.100 -0.517 0.000 1.159 84 T CB -0.460 67.973 68.868 -0.725 0.000 0.863 84 T HN 0.178 nan 8.240 nan 0.000 0.434 85 V N 0.924 120.683 119.914 -0.258 0.000 2.490 85 V HA -0.064 4.066 4.120 0.018 0.000 0.250 85 V C 2.212 178.252 176.094 -0.090 0.000 1.061 85 V CA 1.455 63.700 62.300 -0.092 0.000 1.064 85 V CB -0.491 31.462 31.823 0.216 0.000 0.670 85 V HN 0.477 nan 8.190 nan 0.000 0.461 86 L N -1.569 119.597 121.223 -0.095 0.000 2.072 86 L HA -0.091 4.259 4.340 0.018 0.000 0.205 86 L C 2.357 179.135 176.870 -0.153 0.000 1.079 86 L CA 1.772 56.573 54.840 -0.064 0.000 0.752 86 L CB -0.605 41.389 42.059 -0.110 0.000 0.906 86 L HN 0.288 nan 8.230 nan 0.000 0.436 87 F N 0.270 119.987 119.950 -0.389 0.000 2.069 87 F HA -0.284 4.253 4.527 0.017 0.000 0.298 87 F C 2.388 177.984 175.800 -0.340 0.000 1.113 87 F CA 1.501 59.209 58.000 -0.487 0.000 1.214 87 F CB -0.309 37.946 39.000 -1.242 0.000 0.978 87 F HN -0.079 nan 8.300 nan 0.000 0.474 88 L N -0.174 120.911 121.223 -0.230 0.000 2.012 88 L HA -0.283 4.068 4.340 0.018 0.000 0.210 88 L C 2.338 179.171 176.870 -0.062 0.000 1.073 88 L CA 1.507 56.200 54.840 -0.246 0.000 0.748 88 L CB -0.828 40.732 42.059 -0.832 0.000 0.891 88 L HN 0.178 nan 8.230 nan 0.000 0.431 89 I N -0.048 120.517 120.570 -0.008 0.000 2.361 89 I HA -0.302 3.879 4.170 0.018 0.000 0.251 89 I C 2.143 178.246 176.117 -0.023 0.000 1.133 89 I CA 1.422 62.780 61.300 0.097 0.000 1.413 89 I CB -0.352 37.770 38.000 0.204 0.000 1.073 89 I HN 0.322 nan 8.210 nan 0.000 0.424 90 D N 0.821 121.201 120.400 -0.032 0.000 2.144 90 D HA -0.259 4.392 4.640 0.018 0.000 0.199 90 D C 1.961 178.209 176.300 -0.088 0.000 0.984 90 D CA 1.271 55.238 54.000 -0.056 0.000 0.834 90 D CB -0.014 40.766 40.800 -0.032 0.000 0.955 90 D HN 0.232 nan 8.370 nan 0.000 0.465 91 D N -0.316 120.040 120.400 -0.074 0.000 2.117 91 D HA -0.110 4.541 4.640 0.018 0.000 0.198 91 D C 2.228 178.293 176.300 -0.392 0.000 0.982 91 D CA 0.611 54.516 54.000 -0.158 0.000 0.828 91 D CB -0.026 40.743 40.800 -0.052 0.000 0.967 91 D HN 0.301 nan 8.370 nan 0.000 0.464 92 L N 0.436 121.490 121.223 -0.281 0.000 2.141 92 L HA -0.100 4.250 4.340 0.018 0.000 0.209 92 L C 2.704 179.353 176.870 -0.368 0.000 1.094 92 L CA 0.318 54.949 54.840 -0.349 0.000 0.763 92 L CB -0.303 41.633 42.059 -0.204 0.000 0.908 92 L HN 0.078 nan 8.230 nan 0.000 0.437 93 L N -0.175 120.860 121.223 -0.312 0.000 2.191 93 L HA -0.196 4.155 4.340 0.018 0.000 0.212 93 L C 2.482 179.224 176.870 -0.212 0.000 1.103 93 L CA 0.748 55.430 54.840 -0.263 0.000 0.769 93 L CB -0.341 41.593 42.059 -0.209 0.000 0.908 93 L HN 0.243 nan 8.230 nan 0.000 0.438 94 E N 0.132 120.186 120.200 -0.243 0.000 2.265 94 E HA -0.208 4.153 4.350 0.018 0.000 0.196 94 E C 1.258 177.925 176.600 0.112 0.000 0.996 94 E CA 1.342 57.665 56.400 -0.128 0.000 0.832 94 E CB -0.100 29.494 29.700 -0.176 0.000 0.756 94 E HN 0.590 nan 8.360 nan 0.000 0.491 95 Y N -0.880 119.372 120.300 -0.079 0.000 2.571 95 Y HA 0.325 4.886 4.550 0.018 0.000 0.275 95 Y C 0.258 176.108 175.900 -0.084 0.000 1.179 95 Y CA -0.942 57.118 58.100 -0.066 0.000 1.242 95 Y CB 0.311 38.742 38.460 -0.047 0.000 1.126 95 Y HN -0.054 nan 8.280 nan 0.000 0.524 96 M N -0.194 119.414 119.600 0.014 0.000 2.619 96 M HA 0.316 4.807 4.480 0.018 0.000 0.297 96 M C 0.048 176.296 176.300 -0.086 0.000 1.229 96 M CA -0.902 54.375 55.300 -0.038 0.000 0.860 96 M CB 2.276 34.821 32.600 -0.092 0.000 1.741 96 M HN -0.011 nan 8.290 nan 0.000 0.462 97 S N 0.126 115.803 115.700 -0.037 0.000 2.634 97 S HA 0.364 4.844 4.470 0.018 0.000 0.261 97 S C 0.628 175.198 174.600 -0.049 0.000 1.271 97 S CA -0.380 57.812 58.200 -0.014 0.000 0.985 97 S CB 0.346 63.604 63.200 0.097 0.000 0.968 97 S HN 0.547 nan 8.310 nan 0.000 0.568 98 F N 0.834 120.791 119.950 0.012 0.000 2.134 98 F HA 0.023 4.561 4.527 0.018 0.000 0.299 98 F C 2.529 178.336 175.800 0.012 0.000 1.097 98 F CA 1.582 59.588 58.000 0.009 0.000 1.264 98 F CB -0.869 38.137 39.000 0.009 0.000 1.001 98 F HN 0.556 nan 8.300 nan 0.000 0.479 99 E N 0.117 120.445 120.200 0.213 0.000 2.072 99 E HA -0.143 4.217 4.350 0.018 0.000 0.191 99 E C 2.049 178.702 176.600 0.088 0.000 0.985 99 E CA 1.168 57.642 56.400 0.124 0.000 0.801 99 E CB -0.281 29.478 29.700 0.098 0.000 0.750 99 E HN 0.408 nan 8.360 nan 0.000 0.452 100 E N -0.018 120.226 120.200 0.074 0.000 2.005 100 E HA -0.169 4.192 4.350 0.018 0.000 0.198 100 E C 2.255 178.897 176.600 0.070 0.000 1.010 100 E CA 1.116 57.552 56.400 0.061 0.000 0.825 100 E CB -0.451 29.268 29.700 0.033 0.000 0.769 100 E HN 0.363 nan 8.360 nan 0.000 0.456 101 G N 0.530 109.339 108.800 0.014 0.000 2.469 101 G HA2 -0.354 3.617 3.960 0.018 0.000 0.220 101 G HA3 -0.354 3.617 3.960 0.018 0.000 0.220 101 G C 1.633 176.581 174.900 0.080 0.000 1.136 101 G CA 1.202 46.302 45.100 -0.000 0.000 0.759 101 G HN 0.296 nan 8.290 nan 0.000 0.562 102 S N 0.748 116.490 115.700 0.069 0.000 2.370 102 S HA 0.008 4.488 4.470 0.018 0.000 0.226 102 S C 2.690 177.334 174.600 0.074 0.000 1.033 102 S CA 1.789 60.031 58.200 0.070 0.000 1.011 102 S CB -0.448 62.797 63.200 0.075 0.000 0.852 102 S HN 0.591 nan 8.310 nan 0.000 0.457 103 A N -0.351 122.518 122.820 0.083 0.000 1.968 103 A HA 0.047 4.377 4.320 0.018 0.000 0.217 103 A C 1.961 179.600 177.584 0.092 0.000 1.169 103 A CA 1.307 53.383 52.037 0.066 0.000 0.638 103 A CB -1.046 17.989 19.000 0.059 0.000 0.812 103 A HN 0.757 nan 8.150 nan 0.000 0.446 104 Y N 1.280 121.580 120.300 -0.001 0.000 2.070 104 Y HA -0.246 4.315 4.550 0.018 0.000 0.280 104 Y C 2.270 178.174 175.900 0.006 0.000 1.148 104 Y CA 2.317 60.419 58.100 0.003 0.000 1.125 104 Y CB -0.159 38.306 38.460 0.008 0.000 0.975 104 Y HN 0.305 nan 8.280 nan 0.000 0.492 105 N N 0.298 119.156 118.700 0.264 0.000 2.270 105 N HA -0.147 4.604 4.740 0.018 0.000 0.181 105 N C 1.627 177.138 175.510 0.003 0.000 1.016 105 N CA 1.256 54.391 53.050 0.142 0.000 0.870 105 N CB -0.320 38.261 38.487 0.157 0.000 0.979 105 N HN 0.391 nan 8.380 nan 0.000 0.431 106 E N 1.281 121.476 120.200 -0.007 0.000 2.333 106 E HA -0.110 4.250 4.350 0.018 0.000 0.198 106 E C 1.720 178.258 176.600 -0.102 0.000 1.007 106 E CA 0.912 57.273 56.400 -0.066 0.000 0.845 106 E CB 0.055 29.733 29.700 -0.037 0.000 0.766 106 E HN 0.302 nan 8.360 nan 0.000 0.507 107 K N -0.511 119.830 120.400 -0.098 0.000 2.166 107 K HA 0.053 4.384 4.320 0.018 0.000 0.201 107 K C 1.721 178.249 176.600 -0.119 0.000 1.052 107 K CA 0.419 56.637 56.287 -0.115 0.000 0.969 107 K CB 0.070 32.490 32.500 -0.133 0.000 0.761 107 K HN 0.156 nan 8.250 nan 0.000 0.459 108 L N 1.130 122.282 121.223 -0.119 0.000 2.376 108 L HA -0.059 4.291 4.340 0.018 0.000 0.219 108 L C 2.059 178.891 176.870 -0.063 0.000 1.133 108 L CA 0.402 55.211 54.840 -0.053 0.000 0.816 108 L CB -0.280 41.780 42.059 0.002 0.000 0.933 108 L HN 0.192 nan 8.230 nan 0.000 0.449 109 I N 0.585 121.027 120.570 -0.212 0.000 2.110 109 I HA -0.164 4.016 4.170 0.018 0.000 0.236 109 I C -0.240 175.629 176.117 -0.414 0.000 1.068 109 I CA 1.313 62.284 61.300 -0.548 0.000 1.333 109 I CB -1.452 36.071 38.000 -0.795 0.000 1.054 109 I HN 0.152 nan 8.210 nan 0.000 0.402 110 P HA -0.142 nan 4.420 nan 0.000 0.221 110 P C 1.717 178.989 177.300 -0.046 0.000 1.145 110 P CA 1.492 64.501 63.100 -0.151 0.000 0.795 110 P CB -0.024 31.610 31.700 -0.110 0.000 0.775 111 I N -1.544 119.020 120.570 -0.010 0.000 2.333 111 I HA -0.164 4.016 4.170 0.018 0.000 0.246 111 I C 2.087 178.318 176.117 0.191 0.000 1.106 111 I CA 1.216 62.595 61.300 0.133 0.000 1.411 111 I CB -0.556 37.522 38.000 0.130 0.000 1.082 111 I HN -0.089 nan 8.210 nan 0.000 0.420 112 S N 0.668 116.418 115.700 0.083 0.000 2.399 112 S HA -0.133 4.347 4.470 0.018 0.000 0.231 112 S C 1.958 176.465 174.600 -0.156 0.000 1.022 112 S CA 1.159 59.339 58.200 -0.034 0.000 0.983 112 S CB -0.258 62.850 63.200 -0.153 0.000 0.803 112 S HN 0.375 nan 8.310 nan 0.000 0.480 113 R N 0.322 120.790 120.500 -0.052 0.000 2.285 113 R HA 0.038 4.389 4.340 0.018 0.000 0.213 113 R C 1.744 178.041 176.300 -0.005 0.000 1.068 113 R CA 0.622 56.696 56.100 -0.043 0.000 1.004 113 R CB -0.321 29.967 30.300 -0.020 0.000 0.873 113 R HN 0.504 nan 8.270 nan 0.000 0.467 114 G N 1.192 110.028 108.800 0.061 0.000 2.179 114 G HA2 -0.293 3.677 3.960 0.018 0.000 0.260 114 G HA3 -0.293 3.677 3.960 0.018 0.000 0.260 114 G C 0.195 175.205 174.900 0.183 0.000 0.977 114 G CA 0.613 45.789 45.100 0.128 0.000 0.641 114 G HN 0.346 nan 8.290 nan 0.000 0.533 115 D N -0.630 119.833 120.400 0.105 0.000 2.277 115 D HA 0.267 4.917 4.640 0.018 0.000 0.208 115 D C 1.025 177.367 176.300 0.069 0.000 0.962 115 D CA 1.257 55.297 54.000 0.066 0.000 0.865 115 D CB 0.429 41.239 40.800 0.017 0.000 0.939 115 D HN 0.417 nan 8.370 nan 0.000 0.510 116 V N 1.549 121.518 119.914 0.092 0.000 2.577 116 V HA 0.252 4.383 4.120 0.018 0.000 0.303 116 V C -0.603 175.496 176.094 0.007 0.000 1.042 116 V CA -1.200 61.122 62.300 0.036 0.000 0.872 116 V CB 1.767 33.590 31.823 -0.001 0.000 0.998 116 V HN -0.085 nan 8.190 nan 0.000 0.423 117 L N 5.635 126.792 121.223 -0.111 0.000 2.467 117 L HA 0.477 4.827 4.340 0.018 0.000 0.270 117 L C -1.877 174.798 176.870 -0.325 0.000 1.205 117 L CA -1.059 53.545 54.840 -0.394 0.000 0.828 117 L CB -0.838 41.047 42.059 -0.290 0.000 1.101 117 L HN 0.409 nan 8.230 nan 0.000 0.479 118 P HA 0.089 nan 4.420 nan 0.000 0.281 118 P C -1.012 176.232 177.300 -0.094 0.000 1.249 118 P CA -0.398 62.600 63.100 -0.169 0.000 0.810 118 P CB 1.025 32.684 31.700 -0.069 0.000 1.008 119 D N 2.068 122.453 120.400 -0.025 0.000 2.453 119 D HA 0.053 4.703 4.640 0.018 0.000 0.223 119 D C 1.189 177.527 176.300 0.065 0.000 1.183 119 D CA -0.347 53.648 54.000 -0.008 0.000 0.933 119 D CB 0.044 40.837 40.800 -0.013 0.000 1.038 119 D HN 0.050 nan 8.370 nan 0.000 0.513 120 R N 1.416 121.935 120.500 0.033 0.000 2.350 120 R HA -0.183 4.168 4.340 0.018 0.000 0.246 120 R C 1.896 178.257 176.300 0.102 0.000 1.182 120 R CA 1.626 57.736 56.100 0.017 0.000 1.030 120 R CB -0.276 29.944 30.300 -0.132 0.000 0.861 120 R HN 0.429 nan 8.270 nan 0.000 0.483 121 S N -1.549 114.206 115.700 0.091 0.000 2.501 121 S HA 0.132 4.613 4.470 0.018 0.000 0.220 121 S C 0.762 175.425 174.600 0.104 0.000 0.997 121 S CA -0.070 58.180 58.200 0.084 0.000 0.919 121 S CB 0.239 63.455 63.200 0.027 0.000 0.778 121 S HN 0.162 nan 8.310 nan 0.000 0.523 122 I N 2.861 123.496 120.570 0.109 0.000 2.347 122 I HA 0.306 4.486 4.170 0.018 0.000 0.283 122 I C -1.914 174.166 176.117 -0.061 0.000 1.058 122 I CA -2.511 58.793 61.300 0.007 0.000 1.202 122 I CB 1.603 39.583 38.000 -0.034 0.000 1.386 122 I HN -0.021 nan 8.210 nan 0.000 0.475 123 P HA -0.313 nan 4.420 nan 0.000 0.218 123 P C 1.854 178.815 177.300 -0.565 0.000 1.132 123 P CA 1.343 64.118 63.100 -0.543 0.000 0.968 123 P CB 0.226 31.682 31.700 -0.407 0.000 0.783 124 V N -0.217 119.504 119.914 -0.321 0.000 2.370 124 V HA -0.329 3.801 4.120 0.018 0.000 0.252 124 V C 2.111 178.184 176.094 -0.036 0.000 1.068 124 V CA 2.178 64.459 62.300 -0.030 0.000 1.061 124 V CB -0.969 30.886 31.823 0.053 0.000 0.656 124 V HN 0.165 nan 8.190 nan 0.000 0.455 125 E N -0.870 119.271 120.200 -0.099 0.000 2.072 125 E HA -0.201 4.159 4.350 0.018 0.000 0.191 125 E C 2.026 178.686 176.600 0.100 0.000 0.985 125 E CA 1.770 58.163 56.400 -0.011 0.000 0.801 125 E CB -0.254 29.433 29.700 -0.022 0.000 0.750 125 E HN 1.018 nan 8.360 nan 0.000 0.452 126 Y N -0.944 119.401 120.300 0.074 0.000 2.517 126 Y HA 0.215 4.776 4.550 0.019 0.000 0.281 126 Y C 1.634 177.629 175.900 0.159 0.000 1.125 126 Y CA 0.084 58.251 58.100 0.110 0.000 1.283 126 Y CB -0.367 38.119 38.460 0.043 0.000 1.042 126 Y HN -0.090 nan 8.280 nan 0.000 0.547 127 I N 0.097 120.591 120.570 -0.127 0.000 2.439 127 I HA -0.176 4.005 4.170 0.018 0.000 0.251 127 I C 1.927 178.144 176.117 0.167 0.000 1.139 127 I CA 0.613 61.920 61.300 0.010 0.000 1.438 127 I CB -0.187 37.775 38.000 -0.063 0.000 1.085 127 I HN 0.197 nan 8.210 nan 0.000 0.427 128 I N 0.075 120.774 120.570 0.216 0.000 2.235 128 I HA -0.268 3.913 4.170 0.018 0.000 0.241 128 I C 2.573 178.917 176.117 0.378 0.000 1.085 128 I CA 1.646 63.127 61.300 0.303 0.000 1.378 128 I CB -1.279 36.920 38.000 0.332 0.000 1.076 128 I HN 0.211 nan 8.210 nan 0.000 0.415 129 Y N 2.613 123.060 120.300 0.244 0.000 2.040 129 Y HA -0.343 4.216 4.550 0.015 0.000 0.275 129 Y C 2.350 178.385 175.900 0.225 0.000 1.171 129 Y CA 2.239 60.480 58.100 0.235 0.000 1.123 129 Y CB -0.413 38.153 38.460 0.178 0.000 0.963 129 Y HN 0.230 nan 8.280 nan 0.000 0.493 130 D N 0.025 120.605 120.400 0.299 0.000 2.123 130 D HA -0.196 4.455 4.640 0.018 0.000 0.196 130 D C 2.185 178.513 176.300 0.046 0.000 0.992 130 D CA 1.451 55.546 54.000 0.158 0.000 0.833 130 D CB -0.719 40.227 40.800 0.244 0.000 0.954 130 D HN 0.392 nan 8.370 nan 0.000 0.455 131 L N -0.444 120.797 121.223 0.030 0.000 1.989 131 L HA -0.151 4.199 4.340 0.018 0.000 0.211 131 L C 2.010 178.775 176.870 -0.174 0.000 1.071 131 L CA 1.752 56.529 54.840 -0.106 0.000 0.749 131 L CB -0.806 41.134 42.059 -0.199 0.000 0.890 131 L HN 0.145 nan 8.230 nan 0.000 0.431 132 W N -0.226 121.046 121.300 -0.047 0.000 2.402 132 W HA -0.100 4.570 4.660 0.017 0.000 0.286 132 W C 2.513 178.948 176.519 -0.139 0.000 1.221 132 W CA 0.724 58.005 57.345 -0.105 0.000 1.257 132 W CB -0.090 29.314 29.460 -0.094 0.000 1.120 132 W HN 0.132 nan 8.180 nan 0.000 0.551 133 E N 0.028 120.220 120.200 -0.013 0.000 2.106 133 E HA -0.137 4.224 4.350 0.018 0.000 0.192 133 E C 2.063 178.672 176.600 0.014 0.000 0.984 133 E CA 1.424 57.771 56.400 -0.089 0.000 0.806 133 E CB -0.580 28.979 29.700 -0.235 0.000 0.750 133 E HN 0.198 nan 8.360 nan 0.000 0.458 134 S N 0.990 116.719 115.700 0.049 0.000 2.338 134 S HA -0.112 4.368 4.470 0.018 0.000 0.218 134 S C 2.114 176.795 174.600 0.135 0.000 1.032 134 S CA 1.189 59.477 58.200 0.147 0.000 0.999 134 S CB -0.240 63.095 63.200 0.225 0.000 0.905 134 S HN 0.221 nan 8.310 nan 0.000 0.439 135 M N 1.151 120.741 119.600 -0.017 0.000 2.089 135 M HA -0.190 4.300 4.480 0.018 0.000 0.257 135 M C 2.354 178.610 176.300 -0.073 0.000 1.071 135 M CA 1.577 56.694 55.300 -0.306 0.000 1.096 135 M CB -0.580 31.749 32.600 -0.452 0.000 1.330 135 M HN 0.197 nan 8.290 nan 0.000 0.403 136 R N 0.225 120.737 120.500 0.020 0.000 2.105 136 R HA -0.094 4.257 4.340 0.018 0.000 0.239 136 R C 2.354 178.682 176.300 0.046 0.000 1.135 136 R CA 1.486 57.615 56.100 0.047 0.000 0.967 136 R CB -0.647 29.683 30.300 0.050 0.000 0.861 136 R HN 0.426 nan 8.270 nan 0.000 0.442 137 A N 0.258 123.117 122.820 0.065 0.000 2.019 137 A HA -0.215 4.115 4.320 0.018 0.000 0.219 137 A C 1.828 179.475 177.584 0.106 0.000 1.164 137 A CA 1.669 53.756 52.037 0.083 0.000 0.644 137 A CB -0.497 18.568 19.000 0.109 0.000 0.805 137 A HN 0.398 nan 8.150 nan 0.000 0.449 138 H N -1.853 117.223 119.070 0.009 0.000 2.465 138 H HA 0.141 4.705 4.556 0.014 0.000 0.289 138 H C -0.294 175.007 175.328 -0.046 0.000 1.022 138 H CA 1.240 57.289 56.048 0.003 0.000 1.340 138 H CB 0.483 30.233 29.762 -0.020 0.000 1.437 138 H HN 0.330 nan 8.280 nan 0.000 0.539 139 D N -0.696 119.697 120.400 -0.012 0.000 3.361 139 D HA 0.017 4.667 4.640 0.018 0.000 0.246 139 D C 0.923 177.245 176.300 0.037 0.000 1.395 139 D CA -0.131 53.846 54.000 -0.039 0.000 0.839 139 D CB -0.091 40.673 40.800 -0.060 0.000 1.469 139 D HN 0.174 nan 8.370 nan 0.000 0.636 140 R N 1.376 121.887 120.500 0.017 0.000 2.165 140 R HA -0.249 4.102 4.340 0.018 0.000 0.254 140 R C 1.528 177.845 176.300 0.028 0.000 1.153 140 R CA 2.680 58.795 56.100 0.025 0.000 0.971 140 R CB -0.137 30.169 30.300 0.009 0.000 0.878 140 R HN 0.384 nan 8.270 nan 0.000 0.449 141 E N -0.483 119.727 120.200 0.017 0.000 2.007 141 E HA -0.167 4.194 4.350 0.018 0.000 0.194 141 E C 1.978 178.601 176.600 0.039 0.000 0.999 141 E CA 2.161 58.568 56.400 0.013 0.000 0.811 141 E CB -0.141 29.556 29.700 -0.005 0.000 0.762 141 E HN 0.432 nan 8.360 nan 0.000 0.450 142 M N -0.149 119.501 119.600 0.084 0.000 2.229 142 M HA -0.081 4.409 4.480 0.018 0.000 0.264 142 M C 2.342 178.773 176.300 0.218 0.000 1.063 142 M CA 1.131 56.536 55.300 0.174 0.000 1.114 142 M CB -0.139 32.591 32.600 0.217 0.000 1.387 142 M HN 0.220 nan 8.290 nan 0.000 0.420 143 A N 0.835 123.778 122.820 0.205 0.000 1.883 143 A HA -0.202 4.129 4.320 0.018 0.000 0.217 143 A C 1.784 179.375 177.584 0.011 0.000 1.186 143 A CA 1.995 54.050 52.037 0.030 0.000 0.624 143 A CB -0.754 18.290 19.000 0.073 0.000 0.822 143 A HN 0.414 nan 8.150 nan 0.000 0.444 144 D N -0.871 119.527 120.400 -0.003 0.000 2.219 144 D HA -0.134 4.516 4.640 0.018 0.000 0.205 144 D C 1.775 178.017 176.300 -0.097 0.000 0.970 144 D CA 1.231 55.188 54.000 -0.071 0.000 0.851 144 D CB -0.293 40.478 40.800 -0.048 0.000 0.943 144 D HN 0.719 nan 8.370 nan 0.000 0.488 145 E N 0.578 120.749 120.200 -0.048 0.000 2.209 145 E HA -0.148 4.213 4.350 0.018 0.000 0.196 145 E C 1.909 178.457 176.600 -0.087 0.000 0.993 145 E CA 0.661 57.032 56.400 -0.049 0.000 0.819 145 E CB 0.029 29.730 29.700 0.001 0.000 0.745 145 E HN 0.446 nan 8.360 nan 0.000 0.477 146 I N -2.783 117.716 120.570 -0.119 0.000 3.974 146 I HA 0.133 4.313 4.170 0.018 0.000 0.334 146 I C 1.293 177.261 176.117 -0.249 0.000 1.437 146 I CA -0.271 60.942 61.300 -0.145 0.000 1.113 146 I CB 0.155 38.057 38.000 -0.162 0.000 1.063 146 I HN -0.022 nan 8.210 nan 0.000 0.400 147 L N 0.832 121.791 121.223 -0.439 0.000 1.994 147 L HA -0.128 4.222 4.340 0.018 0.000 0.208 147 L C 2.606 178.847 176.870 -1.049 0.000 1.071 147 L CA 1.559 55.807 54.840 -0.987 0.000 0.745 147 L CB -0.428 41.136 42.059 -0.825 0.000 0.892 147 L HN 0.262 nan 8.230 nan 0.000 0.431 148 E N -0.197 119.710 120.200 -0.488 0.000 2.077 148 E HA -0.162 4.198 4.350 0.018 0.000 0.193 148 E C -0.484 176.021 176.600 -0.159 0.000 0.989 148 E CA 1.438 57.702 56.400 -0.227 0.000 0.800 148 E CB -1.080 28.567 29.700 -0.087 0.000 0.746 148 E HN 0.296 nan 8.360 nan 0.000 0.452 149 P HA -0.142 nan 4.420 nan 0.000 0.215 149 P C 1.362 178.642 177.300 -0.033 0.000 1.153 149 P CA 0.967 64.025 63.100 -0.071 0.000 0.853 149 P CB 0.107 31.758 31.700 -0.081 0.000 0.788 150 V N -1.315 118.523 119.914 -0.126 0.000 2.358 150 V HA -0.214 3.916 4.120 0.018 0.000 0.246 150 V C 2.107 178.301 176.094 0.167 0.000 1.047 150 V CA 1.729 64.026 62.300 -0.004 0.000 1.035 150 V CB -1.261 30.557 31.823 -0.009 0.000 0.658 150 V HN -0.033 nan 8.190 nan 0.000 0.452 151 F N -0.697 119.273 119.950 0.034 0.000 2.186 151 F HA -0.077 4.460 4.527 0.017 0.000 0.299 151 F C 2.053 177.877 175.800 0.039 0.000 1.090 151 F CA 0.629 58.638 58.000 0.015 0.000 1.307 151 F CB -1.222 37.746 39.000 -0.053 0.000 1.019 151 F HN 0.118 nan 8.300 nan 0.000 0.489 152 L N -0.783 120.570 121.223 0.216 0.000 2.083 152 L HA -0.195 4.155 4.340 0.018 0.000 0.209 152 L C 2.232 179.190 176.870 0.148 0.000 1.083 152 L CA 1.480 56.405 54.840 0.141 0.000 0.752 152 L CB -1.049 41.066 42.059 0.094 0.000 0.899 152 L HN 0.098 nan 8.230 nan 0.000 0.433 153 F N -0.383 119.591 119.950 0.040 0.000 2.074 153 F HA -0.198 4.340 4.527 0.018 0.000 0.293 153 F C 2.352 178.176 175.800 0.040 0.000 1.116 153 F CA 1.839 59.850 58.000 0.018 0.000 1.212 153 F CB -0.301 38.694 39.000 -0.008 0.000 0.998 153 F HN 0.022 nan 8.300 nan 0.000 0.471 154 M N 0.112 119.796 119.600 0.141 0.000 2.089 154 M HA -0.283 4.208 4.480 0.018 0.000 0.257 154 M C 2.156 178.431 176.300 -0.042 0.000 1.071 154 M CA 2.003 57.332 55.300 0.048 0.000 1.096 154 M CB -0.584 32.141 32.600 0.208 0.000 1.330 154 M HN 0.079 nan 8.290 nan 0.000 0.403 155 R N -0.205 120.299 120.500 0.006 0.000 2.235 155 R HA 0.016 4.367 4.340 0.018 0.000 0.213 155 R C 2.124 178.398 176.300 -0.043 0.000 1.059 155 R CA 0.960 57.057 56.100 -0.006 0.000 0.997 155 R CB -0.285 30.028 30.300 0.021 0.000 0.884 155 R HN 0.383 nan 8.270 nan 0.000 0.462 156 A N 0.662 123.412 122.820 -0.117 0.000 2.081 156 A HA -0.063 4.267 4.320 0.018 0.000 0.214 156 A C 1.804 179.273 177.584 -0.193 0.000 1.158 156 A CA 0.352 52.309 52.037 -0.133 0.000 0.724 156 A CB 0.021 18.928 19.000 -0.155 0.000 0.826 156 A HN 0.233 nan 8.150 nan 0.000 0.463 157 Q N -0.048 119.563 119.800 -0.316 0.000 2.297 157 Q HA -0.114 4.237 4.340 0.018 0.000 0.208 157 Q C 0.869 176.784 176.000 -0.141 0.000 0.981 157 Q CA 1.538 57.168 55.803 -0.287 0.000 0.876 157 Q CB -0.268 28.286 28.738 -0.307 0.000 0.921 157 Q HN 0.749 nan 8.270 nan 0.000 0.446 158 T N -2.258 112.252 114.554 -0.074 0.000 3.313 158 T HA 0.293 4.653 4.350 0.018 0.000 0.263 158 T C -0.779 174.002 174.700 0.135 0.000 0.983 158 T CA -0.645 61.451 62.100 -0.007 0.000 0.963 158 T CB 0.258 69.130 68.868 0.006 0.000 1.141 158 T HN -0.170 nan 8.240 nan 0.000 0.526 159 D N 1.618 122.097 120.400 0.132 0.000 2.198 159 D HA 0.419 5.070 4.640 0.018 0.000 0.247 159 D C -0.034 176.430 176.300 0.273 0.000 1.010 159 D CA -0.654 53.448 54.000 0.171 0.000 0.880 159 D CB 1.274 42.127 40.800 0.088 0.000 1.209 159 D HN 0.216 nan 8.370 nan 0.000 0.451 160 R N 0.776 121.377 120.500 0.169 0.000 2.202 160 R HA 0.300 4.651 4.340 0.018 0.000 0.334 160 R C -0.137 176.200 176.300 0.062 0.000 1.036 160 R CA -0.544 55.599 56.100 0.071 0.000 0.878 160 R CB 0.602 30.760 30.300 -0.236 0.000 1.067 160 R HN 0.453 nan 8.270 nan 0.000 0.457 161 T N 0.725 115.339 114.554 0.100 0.000 2.834 161 T HA 0.071 4.431 4.350 0.018 0.000 0.298 161 T C 0.472 175.186 174.700 0.024 0.000 0.966 161 T CA -0.664 61.480 62.100 0.074 0.000 1.141 161 T CB 1.166 70.089 68.868 0.092 0.000 0.905 161 T HN 0.376 nan 8.240 nan 0.000 0.535 162 R N 2.773 123.276 120.500 0.005 0.000 2.210 162 R HA 0.479 4.830 4.340 0.018 0.000 0.338 162 R C -0.087 176.196 176.300 -0.029 0.000 1.062 162 R CA -0.403 55.688 56.100 -0.015 0.000 0.902 162 R CB 0.334 30.627 30.300 -0.013 0.000 1.050 162 R HN 0.910 nan 8.270 nan 0.000 0.461 163 A N 5.662 128.471 122.820 -0.019 0.000 2.366 163 A HA 0.399 4.730 4.320 0.018 0.000 0.272 163 A C -0.116 177.455 177.584 -0.021 0.000 1.135 163 A CA -0.397 51.629 52.037 -0.019 0.000 0.804 163 A CB 0.367 19.365 19.000 -0.003 0.000 1.064 163 A HN 0.935 nan 8.150 nan 0.000 0.499 164 R N 2.567 123.051 120.500 -0.026 0.000 2.663 164 R HA 0.597 4.948 4.340 0.018 0.000 0.267 164 R C -3.136 173.155 176.300 -0.014 0.000 1.038 164 R CA -1.393 54.696 56.100 -0.019 0.000 0.886 164 R CB 0.784 31.071 30.300 -0.022 0.000 1.249 164 R HN 0.468 nan 8.270 nan 0.000 0.463 165 P HA 0.034 nan 4.420 nan 0.000 0.263 165 P C -1.132 176.171 177.300 0.004 0.000 1.195 165 P CA 0.078 63.178 63.100 -0.000 0.000 0.762 165 P CB 0.655 32.356 31.700 0.002 0.000 0.799 166 M N 2.378 121.984 119.600 0.011 0.000 2.326 166 M HA 0.533 5.024 4.480 0.018 0.000 0.292 166 M C -0.012 176.314 176.300 0.043 0.000 1.081 166 M CA -0.324 54.994 55.300 0.031 0.000 0.919 166 M CB 2.324 34.948 32.600 0.039 0.000 1.634 166 M HN 0.498 nan 8.290 nan 0.000 0.451 167 G N 1.993 110.827 108.800 0.056 0.000 2.557 167 G HA2 0.373 4.343 3.960 0.018 0.000 0.292 167 G HA3 0.373 4.343 3.960 0.018 0.000 0.292 167 G C 0.271 175.231 174.900 0.099 0.000 1.237 167 G CA -0.693 44.441 45.100 0.056 0.000 0.978 167 G HN 0.770 nan 8.290 nan 0.000 0.498 168 L N 0.800 122.076 121.223 0.089 0.000 1.989 168 L HA 0.022 4.373 4.340 0.018 0.000 0.211 168 L C 2.858 179.843 176.870 0.193 0.000 1.071 168 L CA 3.009 57.932 54.840 0.138 0.000 0.749 168 L CB -1.040 41.080 42.059 0.101 0.000 0.890 168 L HN 0.603 nan 8.230 nan 0.000 0.431 169 G N -1.269 107.616 108.800 0.142 0.000 2.476 169 G HA2 -0.269 3.701 3.960 0.018 0.000 0.218 169 G HA3 -0.269 3.701 3.960 0.018 0.000 0.218 169 G C 1.519 176.499 174.900 0.133 0.000 1.164 169 G CA 0.752 45.933 45.100 0.134 0.000 0.768 169 G HN 0.634 nan 8.290 nan 0.000 0.560 170 G N -0.275 108.601 108.800 0.127 0.000 2.418 170 G HA2 -0.259 3.711 3.960 0.018 0.000 0.217 170 G HA3 -0.259 3.711 3.960 0.018 0.000 0.217 170 G C 1.647 176.639 174.900 0.154 0.000 1.158 170 G CA 1.114 46.284 45.100 0.117 0.000 0.771 170 G HN 0.479 nan 8.290 nan 0.000 0.545 171 Y N 1.044 121.391 120.300 0.077 0.000 2.181 171 Y HA -0.035 4.526 4.550 0.018 0.000 0.288 171 Y C 2.557 178.554 175.900 0.162 0.000 1.146 171 Y CA 1.402 59.566 58.100 0.107 0.000 1.164 171 Y CB -0.129 38.376 38.460 0.075 0.000 0.982 171 Y HN 0.111 nan 8.280 nan 0.000 0.515 172 L N 0.097 121.400 121.223 0.133 0.000 2.056 172 L HA -0.169 4.181 4.340 0.018 0.000 0.207 172 L C 2.637 179.482 176.870 -0.041 0.000 1.078 172 L CA 1.526 56.383 54.840 0.028 0.000 0.749 172 L CB -0.654 41.498 42.059 0.155 0.000 0.901 172 L HN 0.252 nan 8.230 nan 0.000 0.433 173 E N 0.168 120.384 120.200 0.027 0.000 2.077 173 E HA -0.284 4.076 4.350 0.018 0.000 0.193 173 E C 2.130 178.732 176.600 0.003 0.000 0.989 173 E CA 1.571 57.982 56.400 0.018 0.000 0.800 173 E CB -0.211 29.522 29.700 0.054 0.000 0.746 173 E HN 0.537 nan 8.360 nan 0.000 0.452 174 Y N 1.153 121.383 120.300 -0.117 0.000 2.145 174 Y HA -0.166 4.395 4.550 0.018 0.000 0.286 174 Y C 2.294 178.086 175.900 -0.180 0.000 1.145 174 Y CA 1.800 59.820 58.100 -0.133 0.000 1.148 174 Y CB 0.014 38.387 38.460 -0.144 0.000 0.981 174 Y HN -0.060 nan 8.280 nan 0.000 0.507 175 R N 0.991 121.327 120.500 -0.274 0.000 2.152 175 R HA -0.138 4.213 4.340 0.018 0.000 0.232 175 R C 1.934 178.089 176.300 -0.242 0.000 1.117 175 R CA 1.500 57.406 56.100 -0.323 0.000 0.981 175 R CB -0.637 29.471 30.300 -0.320 0.000 0.870 175 R HN 0.612 nan 8.270 nan 0.000 0.451 176 E N 0.209 120.291 120.200 -0.195 0.000 2.160 176 E HA -0.176 4.185 4.350 0.018 0.000 0.195 176 E C 1.510 178.028 176.600 -0.138 0.000 0.991 176 E CA 1.045 57.356 56.400 -0.149 0.000 0.810 176 E CB -0.064 29.569 29.700 -0.112 0.000 0.742 176 E HN 0.238 nan 8.360 nan 0.000 0.466 177 R N 0.903 121.290 120.500 -0.188 0.000 2.334 177 R HA 0.047 4.398 4.340 0.018 0.000 0.220 177 R C -0.148 176.026 176.300 -0.211 0.000 0.917 177 R CA -0.148 55.846 56.100 -0.178 0.000 1.073 177 R CB 0.089 30.278 30.300 -0.184 0.000 1.056 177 R HN 0.039 nan 8.270 nan 0.000 0.506 178 D N 0.498 120.757 120.400 -0.234 0.000 2.581 178 D HA -0.092 4.558 4.640 0.018 0.000 0.238 178 D C 1.570 177.832 176.300 -0.063 0.000 1.145 178 D CA 0.082 53.975 54.000 -0.178 0.000 0.866 178 D CB 1.100 41.831 40.800 -0.114 0.000 1.151 178 D HN -0.005 nan 8.370 nan 0.000 0.500 179 V N 2.543 122.447 119.914 -0.016 0.000 2.490 179 V HA -0.039 4.092 4.120 0.018 0.000 0.250 179 V C 2.011 178.197 176.094 0.154 0.000 1.061 179 V CA 1.746 64.092 62.300 0.077 0.000 1.064 179 V CB -1.072 30.822 31.823 0.118 0.000 0.670 179 V HN 0.591 nan 8.190 nan 0.000 0.461 180 G N 0.530 109.447 108.800 0.196 0.000 2.404 180 G HA2 -0.172 3.799 3.960 0.018 0.000 0.215 180 G HA3 -0.172 3.799 3.960 0.018 0.000 0.215 180 G C 1.594 176.469 174.900 -0.042 0.000 1.174 180 G CA 0.836 45.993 45.100 0.095 0.000 0.780 180 G HN 0.465 nan 8.290 nan 0.000 0.537 181 K N 0.797 121.199 120.400 0.004 0.000 2.147 181 K HA -0.029 4.301 4.320 0.018 0.000 0.205 181 K C 2.191 178.798 176.600 0.011 0.000 1.049 181 K CA 0.938 57.232 56.287 0.011 0.000 0.936 181 K CB -0.425 32.083 32.500 0.014 0.000 0.722 181 K HN 0.473 nan 8.250 nan 0.000 0.446 182 E N 0.594 120.796 120.200 0.003 0.000 2.077 182 E HA -0.174 4.187 4.350 0.018 0.000 0.193 182 E C 1.922 178.519 176.600 -0.005 0.000 0.989 182 E CA 0.725 57.130 56.400 0.008 0.000 0.800 182 E CB -0.099 29.604 29.700 0.005 0.000 0.746 182 E HN 0.057 nan 8.360 nan 0.000 0.452 183 L N 0.866 122.063 121.223 -0.044 0.000 2.046 183 L HA -0.174 4.176 4.340 0.018 0.000 0.208 183 L C 1.980 178.811 176.870 -0.064 0.000 1.077 183 L CA 1.549 56.327 54.840 -0.103 0.000 0.747 183 L CB -0.333 41.562 42.059 -0.273 0.000 0.896 183 L HN 0.139 nan 8.230 nan 0.000 0.432 184 L N -0.631 120.583 121.223 -0.016 0.000 2.046 184 L HA -0.194 4.156 4.340 0.018 0.000 0.208 184 L C 2.680 179.620 176.870 0.116 0.000 1.077 184 L CA 1.239 56.178 54.840 0.165 0.000 0.747 184 L CB -0.927 41.253 42.059 0.202 0.000 0.896 184 L HN 0.412 nan 8.230 nan 0.000 0.432 185 A N -0.088 122.780 122.820 0.081 0.000 1.877 185 A HA -0.154 4.177 4.320 0.018 0.000 0.216 185 A C 2.517 180.151 177.584 0.084 0.000 1.186 185 A CA 1.721 53.822 52.037 0.106 0.000 0.620 185 A CB -0.691 18.403 19.000 0.157 0.000 0.822 185 A HN 0.403 nan 8.150 nan 0.000 0.443 186 A N -0.595 122.240 122.820 0.025 0.000 1.873 186 A HA -0.021 4.309 4.320 0.018 0.000 0.215 186 A C 2.119 179.672 177.584 -0.052 0.000 1.186 186 A CA 1.704 53.735 52.037 -0.011 0.000 0.616 186 A CB -0.660 18.318 19.000 -0.036 0.000 0.823 186 A HN 0.660 nan 8.150 nan 0.000 0.442 187 L N -0.658 120.497 121.223 -0.114 0.000 2.131 187 L HA -0.113 4.238 4.340 0.018 0.000 0.210 187 L C 2.453 179.068 176.870 -0.426 0.000 1.092 187 L CA 2.357 57.083 54.840 -0.190 0.000 0.759 187 L CB -0.441 41.538 42.059 -0.133 0.000 0.903 187 L HN 0.564 nan 8.230 nan 0.000 0.435 188 M N -1.199 118.029 119.600 -0.621 0.000 2.132 188 M HA -0.216 4.275 4.480 0.018 0.000 0.263 188 M C 2.378 178.535 176.300 -0.239 0.000 1.065 188 M CA 1.604 56.467 55.300 -0.728 0.000 1.122 188 M CB -0.161 32.180 32.600 -0.432 0.000 1.365 188 M HN 0.171 nan 8.290 nan 0.000 0.411 189 R N -0.659 119.812 120.500 -0.049 0.000 2.081 189 R HA -0.176 4.174 4.340 0.018 0.000 0.235 189 R C 2.104 178.395 176.300 -0.015 0.000 1.131 189 R CA 1.889 57.998 56.100 0.016 0.000 0.960 189 R CB -0.689 29.618 30.300 0.010 0.000 0.856 189 R HN 0.426 nan 8.270 nan 0.000 0.436 190 F N 1.388 121.250 119.950 -0.146 0.000 2.134 190 F HA -0.158 4.378 4.527 0.015 0.000 0.299 190 F C 2.135 177.862 175.800 -0.121 0.000 1.097 190 F CA 1.514 59.432 58.000 -0.135 0.000 1.264 190 F CB -0.125 38.780 39.000 -0.158 0.000 1.001 190 F HN -0.152 nan 8.300 nan 0.000 0.479 191 S N 0.053 115.679 115.700 -0.123 0.000 2.447 191 S HA -0.095 4.385 4.470 0.018 0.000 0.233 191 S C 1.754 176.278 174.600 -0.126 0.000 1.006 191 S CA 1.260 59.375 58.200 -0.142 0.000 0.957 191 S CB -0.268 62.877 63.200 -0.091 0.000 0.773 191 S HN 0.419 nan 8.310 nan 0.000 0.507 192 M N 0.083 119.611 119.600 -0.120 0.000 2.371 192 M HA 0.226 4.717 4.480 0.018 0.000 0.246 192 M C 1.198 177.448 176.300 -0.084 0.000 1.103 192 M CA 0.160 55.419 55.300 -0.068 0.000 1.010 192 M CB 0.498 33.080 32.600 -0.030 0.000 1.457 192 M HN 0.368 nan 8.290 nan 0.000 0.486 193 G N 2.183 110.894 108.800 -0.149 0.000 2.221 193 G HA2 -0.237 3.734 3.960 0.018 0.000 0.265 193 G HA3 -0.237 3.734 3.960 0.018 0.000 0.265 193 G C -0.229 174.619 174.900 -0.088 0.000 1.041 193 G CA -0.166 44.848 45.100 -0.143 0.000 0.807 193 G HN 0.443 nan 8.290 nan 0.000 0.502 194 L N 0.233 121.414 121.223 -0.069 0.000 2.287 194 L HA 0.353 4.703 4.340 0.018 0.000 0.280 194 L C 0.696 177.526 176.870 -0.067 0.000 1.055 194 L CA -0.492 54.317 54.840 -0.051 0.000 0.863 194 L CB 0.966 43.014 42.059 -0.018 0.000 1.245 194 L HN 0.048 nan 8.230 nan 0.000 0.432 195 K N 5.220 125.581 120.400 -0.064 0.000 2.150 195 K HA 0.368 4.699 4.320 0.018 0.000 0.261 195 K C -0.519 176.034 176.600 -0.078 0.000 1.127 195 K CA -0.186 56.063 56.287 -0.063 0.000 0.989 195 K CB 0.443 32.912 32.500 -0.050 0.000 1.475 195 K HN 0.515 nan 8.250 nan 0.000 0.391 196 L N 2.300 123.456 121.223 -0.112 0.000 2.349 196 L HA 0.110 4.461 4.340 0.018 0.000 0.275 196 L C 1.039 177.849 176.870 -0.100 0.000 1.115 196 L CA -0.340 54.421 54.840 -0.131 0.000 0.820 196 L CB 1.007 42.929 42.059 -0.228 0.000 1.135 196 L HN 0.574 nan 8.230 nan 0.000 0.445 197 S N 2.377 118.028 115.700 -0.081 0.000 2.624 197 S HA 0.296 4.776 4.470 0.018 0.000 0.263 197 S C -1.906 172.655 174.600 -0.065 0.000 1.287 197 S CA -1.144 57.019 58.200 -0.062 0.000 0.990 197 S CB 1.135 64.306 63.200 -0.047 0.000 0.950 197 S HN 0.407 nan 8.310 nan 0.000 0.561 198 P HA -0.070 nan 4.420 nan 0.000 0.216 198 P C 1.711 178.986 177.300 -0.043 0.000 1.150 198 P CA 1.302 64.374 63.100 -0.046 0.000 0.837 198 P CB -0.085 31.594 31.700 -0.035 0.000 0.786 199 S N -0.779 114.899 115.700 -0.037 0.000 2.383 199 S HA -0.167 4.313 4.470 0.018 0.000 0.227 199 S C 1.785 176.364 174.600 -0.035 0.000 1.026 199 S CA 1.213 59.395 58.200 -0.030 0.000 0.981 199 S CB -0.673 62.513 63.200 -0.025 0.000 0.818 199 S HN 0.164 nan 8.310 nan 0.000 0.472 200 E N 0.698 120.869 120.200 -0.049 0.000 2.047 200 E HA -0.057 4.303 4.350 0.018 0.000 0.191 200 E C 2.160 178.717 176.600 -0.073 0.000 0.987 200 E CA 1.240 57.605 56.400 -0.059 0.000 0.799 200 E CB -0.294 29.359 29.700 -0.079 0.000 0.752 200 E HN 0.464 nan 8.360 nan 0.000 0.449 201 L N 1.037 122.201 121.223 -0.098 0.000 2.046 201 L HA -0.239 4.112 4.340 0.018 0.000 0.208 201 L C 2.570 179.414 176.870 -0.044 0.000 1.077 201 L CA 1.294 56.072 54.840 -0.103 0.000 0.747 201 L CB -0.375 41.617 42.059 -0.111 0.000 0.896 201 L HN 0.148 nan 8.230 nan 0.000 0.432 202 Q N -0.549 119.231 119.800 -0.033 0.000 2.226 202 Q HA -0.220 4.130 4.340 0.018 0.000 0.204 202 Q C 2.260 178.257 176.000 -0.005 0.000 0.975 202 Q CA 1.100 56.893 55.803 -0.015 0.000 0.866 202 Q CB -0.096 28.632 28.738 -0.016 0.000 0.915 202 Q HN 0.372 nan 8.270 nan 0.000 0.440 203 R N 0.552 121.047 120.500 -0.007 0.000 2.189 203 R HA -0.065 4.285 4.340 0.018 0.000 0.218 203 R C 1.309 177.622 176.300 0.021 0.000 1.074 203 R CA 0.995 57.097 56.100 0.003 0.000 0.991 203 R CB 0.381 30.680 30.300 -0.002 0.000 0.883 203 R HN 0.195 nan 8.270 nan 0.000 0.457 204 V N -2.383 117.551 119.914 0.034 0.000 2.982 204 V HA 0.277 4.407 4.120 0.018 0.000 0.368 204 V C 1.376 177.518 176.094 0.080 0.000 1.350 204 V CA -0.398 61.949 62.300 0.078 0.000 1.251 204 V CB 0.289 32.208 31.823 0.160 0.000 1.284 204 V HN 0.121 nan 8.190 nan 0.000 0.533 205 R N 1.351 121.878 120.500 0.045 0.000 2.070 205 R HA -0.141 4.210 4.340 0.018 0.000 0.232 205 R C 2.188 178.511 176.300 0.038 0.000 1.138 205 R CA 2.501 58.623 56.100 0.036 0.000 0.936 205 R CB -0.145 30.167 30.300 0.019 0.000 0.839 205 R HN 0.701 nan 8.270 nan 0.000 0.429 206 E N 0.301 120.522 120.200 0.034 0.000 2.070 206 E HA -0.252 4.109 4.350 0.018 0.000 0.197 206 E C 2.134 178.761 176.600 0.045 0.000 1.004 206 E CA 1.784 58.204 56.400 0.033 0.000 0.805 206 E CB -0.294 29.428 29.700 0.036 0.000 0.744 206 E HN 0.439 nan 8.360 nan 0.000 0.451 207 I N 1.625 122.233 120.570 0.064 0.000 2.151 207 I HA -0.292 3.889 4.170 0.018 0.000 0.243 207 I C 2.057 178.234 176.117 0.101 0.000 1.080 207 I CA 1.182 62.541 61.300 0.099 0.000 1.339 207 I CB -0.317 37.740 38.000 0.095 0.000 1.039 207 I HN 0.039 nan 8.210 nan 0.000 0.409 208 D N 0.820 121.275 120.400 0.091 0.000 2.144 208 D HA -0.121 4.530 4.640 0.018 0.000 0.199 208 D C 2.243 178.549 176.300 0.010 0.000 0.984 208 D CA 1.546 55.589 54.000 0.070 0.000 0.834 208 D CB -0.078 40.783 40.800 0.101 0.000 0.955 208 D HN 0.360 nan 8.370 nan 0.000 0.465 209 A N 0.812 123.627 122.820 -0.008 0.000 1.898 209 A HA -0.207 4.124 4.320 0.018 0.000 0.216 209 A C 2.029 179.535 177.584 -0.130 0.000 1.181 209 A CA 1.797 53.797 52.037 -0.062 0.000 0.620 209 A CB -0.740 18.231 19.000 -0.048 0.000 0.819 209 A HN 0.235 nan 8.150 nan 0.000 0.442 210 N N -0.355 118.288 118.700 -0.096 0.000 2.058 210 N HA -0.199 4.551 4.740 0.018 0.000 0.191 210 N C 1.839 177.248 175.510 -0.169 0.000 1.037 210 N CA 2.043 54.993 53.050 -0.168 0.000 0.848 210 N CB -0.694 37.805 38.487 0.019 0.000 1.021 210 N HN 0.508 nan 8.380 nan 0.000 0.422 211 C N -0.542 118.733 119.300 -0.041 0.000 2.429 211 C HA -0.027 4.443 4.460 0.018 0.000 0.277 211 C C 2.955 177.928 174.990 -0.028 0.000 1.262 211 C CA 1.616 60.614 59.018 -0.033 0.000 1.733 211 C CB -1.734 25.972 27.740 -0.057 0.000 2.010 211 C HN 0.601 nan 8.230 nan 0.000 0.483 212 S N -0.198 115.464 115.700 -0.062 0.000 2.400 212 S HA -0.220 4.260 4.470 0.018 0.000 0.232 212 S C 2.006 176.541 174.600 -0.109 0.000 1.025 212 S CA 2.077 60.240 58.200 -0.061 0.000 0.993 212 S CB -0.473 62.683 63.200 -0.074 0.000 0.808 212 S HN 0.778 nan 8.310 nan 0.000 0.478 213 K N -0.025 120.222 120.400 -0.255 0.000 2.031 213 K HA -0.077 4.253 4.320 0.018 0.000 0.205 213 K C 2.333 178.762 176.600 -0.286 0.000 1.049 213 K CA 1.333 57.359 56.287 -0.435 0.000 0.939 213 K CB -0.390 31.521 32.500 -0.982 0.000 0.717 213 K HN 0.477 nan 8.250 nan 0.000 0.438 214 H N 1.071 119.978 119.070 -0.273 0.000 2.265 214 H HA -0.152 4.414 4.556 0.018 0.000 0.295 214 H C 1.940 177.350 175.328 0.136 0.000 1.084 214 H CA 2.064 58.179 56.048 0.112 0.000 1.261 214 H CB -0.229 29.639 29.762 0.176 0.000 1.360 214 H HN 0.111 nan 8.280 nan 0.000 0.487 215 L N -0.056 121.341 121.223 0.291 0.000 2.042 215 L HA -0.178 4.172 4.340 0.018 0.000 0.210 215 L C 2.916 179.905 176.870 0.198 0.000 1.076 215 L CA 1.418 56.411 54.840 0.256 0.000 0.749 215 L CB -0.547 41.630 42.059 0.196 0.000 0.893 215 L HN 0.171 nan 8.230 nan 0.000 0.432 216 S N -0.545 115.235 115.700 0.133 0.000 2.382 216 S HA -0.126 4.355 4.470 0.018 0.000 0.228 216 S C 2.013 176.718 174.600 0.175 0.000 1.027 216 S CA 1.161 59.446 58.200 0.142 0.000 0.991 216 S CB -0.137 63.102 63.200 0.065 0.000 0.823 216 S HN 0.167 nan 8.310 nan 0.000 0.469 217 V N 1.211 121.218 119.914 0.155 0.000 2.407 217 V HA -0.074 4.056 4.120 0.018 0.000 0.245 217 V C 2.279 178.379 176.094 0.011 0.000 1.041 217 V CA 1.120 63.508 62.300 0.146 0.000 1.040 217 V CB -0.618 31.366 31.823 0.268 0.000 0.671 217 V HN 0.321 nan 8.190 nan 0.000 0.455 218 V N 0.803 120.709 119.914 -0.013 0.000 2.392 218 V HA -0.316 3.814 4.120 0.018 0.000 0.249 218 V C 2.090 178.276 176.094 0.153 0.000 1.059 218 V CA 2.465 64.741 62.300 -0.041 0.000 1.051 218 V CB -1.099 30.763 31.823 0.066 0.000 0.658 218 V HN 0.639 nan 8.190 nan 0.000 0.455 219 N N 0.040 118.884 118.700 0.240 0.000 2.043 219 N HA -0.204 4.546 4.740 0.018 0.000 0.193 219 N C 1.586 177.135 175.510 0.065 0.000 1.037 219 N CA 1.546 54.791 53.050 0.324 0.000 0.851 219 N CB -0.229 38.491 38.487 0.389 0.000 1.027 219 N HN 0.465 nan 8.380 nan 0.000 0.422 220 D N 1.124 121.551 120.400 0.045 0.000 2.133 220 D HA -0.152 4.499 4.640 0.018 0.000 0.195 220 D C 1.955 178.178 176.300 -0.129 0.000 0.997 220 D CA 0.868 54.851 54.000 -0.027 0.000 0.840 220 D CB -0.340 40.474 40.800 0.023 0.000 0.947 220 D HN 0.348 nan 8.370 nan 0.000 0.452 221 I N -0.359 120.079 120.570 -0.221 0.000 2.264 221 I HA -0.291 3.889 4.170 0.018 0.000 0.248 221 I C 1.758 177.580 176.117 -0.492 0.000 1.111 221 I CA 1.235 62.276 61.300 -0.432 0.000 1.382 221 I CB -0.215 37.346 38.000 -0.732 0.000 1.060 221 I HN 0.052 nan 8.210 nan 0.000 0.418 222 Y N -0.414 119.802 120.300 -0.140 0.000 2.478 222 Y HA 0.007 4.567 4.550 0.018 0.000 0.261 222 Y C 2.443 178.128 175.900 -0.359 0.000 1.127 222 Y CA 0.424 58.452 58.100 -0.121 0.000 1.288 222 Y CB 0.177 38.663 38.460 0.043 0.000 1.084 222 Y HN 0.136 nan 8.280 nan 0.000 0.530 223 S N -2.000 113.389 115.700 -0.519 0.000 2.540 223 S HA -0.048 4.432 4.470 0.018 0.000 0.218 223 S C 1.503 175.921 174.600 -0.303 0.000 0.977 223 S CA -0.336 57.410 58.200 -0.757 0.000 0.918 223 S CB -0.603 61.922 63.200 -1.125 0.000 0.806 223 S HN 0.421 nan 8.310 nan 0.000 0.496 224 Y N 3.586 123.720 120.300 -0.278 0.000 2.030 224 Y HA -0.200 4.360 4.550 0.017 0.000 0.274 224 Y C 2.293 178.083 175.900 -0.183 0.000 1.153 224 Y CA 2.351 60.327 58.100 -0.207 0.000 1.115 224 Y CB -0.540 37.811 38.460 -0.182 0.000 0.969 224 Y HN 0.173 nan 8.280 nan 0.000 0.488 225 E N 0.462 120.520 120.200 -0.236 0.000 2.065 225 E HA -0.306 4.055 4.350 0.018 0.000 0.201 225 E C 2.116 178.520 176.600 -0.327 0.000 1.016 225 E CA 1.820 58.060 56.400 -0.267 0.000 0.818 225 E CB -0.617 29.042 29.700 -0.068 0.000 0.749 225 E HN 0.327 nan 8.360 nan 0.000 0.453 226 K N 1.445 121.694 120.400 -0.251 0.000 2.015 226 K HA -0.210 4.121 4.320 0.018 0.000 0.216 226 K C 1.875 178.077 176.600 -0.664 0.000 1.052 226 K CA 2.067 58.188 56.287 -0.278 0.000 0.937 226 K CB -0.327 32.104 32.500 -0.114 0.000 0.719 226 K HN 0.140 nan 8.250 nan 0.000 0.446 227 E N -0.055 119.775 120.200 -0.617 0.000 2.333 227 E HA -0.125 4.236 4.350 0.018 0.000 0.198 227 E C 0.863 177.006 176.600 -0.763 0.000 1.007 227 E CA 0.328 56.279 56.400 -0.748 0.000 0.845 227 E CB -0.134 29.352 29.700 -0.357 0.000 0.766 227 E HN 0.289 nan 8.360 nan 0.000 0.507 228 L N 2.317 123.127 121.223 -0.689 0.000 2.922 228 L HA 0.096 4.446 4.340 0.018 0.000 0.244 228 L C -0.139 176.602 176.870 -0.214 0.000 1.324 228 L CA -0.184 54.349 54.840 -0.511 0.000 1.172 228 L CB -0.492 41.151 42.059 -0.693 0.000 1.545 228 L HN 0.130 nan 8.230 nan 0.000 0.438 229 Y N -2.890 117.344 120.300 -0.110 0.000 2.719 229 Y HA 0.653 5.214 4.550 0.017 0.000 0.335 229 Y C 0.711 176.586 175.900 -0.042 0.000 1.198 229 Y CA -1.365 56.700 58.100 -0.058 0.000 1.274 229 Y CB 0.056 38.498 38.460 -0.030 0.000 1.500 229 Y HN -0.058 nan 8.280 nan 0.000 0.616 242 C N 0.690 120.017 119.300 0.044 0.000 3.354 242 C HA 0.735 5.205 4.460 0.018 0.000 0.314 242 C C -0.301 174.714 174.990 0.042 0.000 1.019 242 C CA 0.384 59.434 59.018 0.053 0.000 1.293 242 C CB -0.619 27.192 27.740 0.118 0.000 1.747 242 C HN 0.523 nan 8.230 nan 0.000 0.580 243 T N 0.799 115.245 114.554 -0.181 0.000 2.894 243 T HA 0.432 4.793 4.350 0.018 0.000 0.309 243 T C 1.122 175.436 174.700 -0.643 0.000 1.208 243 T CA 0.462 62.376 62.100 -0.311 0.000 1.016 243 T CB 1.597 70.445 68.868 -0.034 0.000 1.192 243 T HN 0.937 nan 8.240 nan 0.000 0.491 244 S N 2.083 117.339 115.700 -0.740 0.000 2.419 244 S HA -0.093 4.388 4.470 0.018 0.000 0.235 244 S C 1.927 176.352 174.600 -0.291 0.000 1.019 244 S CA 1.540 59.442 58.200 -0.497 0.000 0.982 244 S CB -0.812 62.325 63.200 -0.104 0.000 0.789 244 S HN 0.575 nan 8.310 nan 0.000 0.490 245 V N 2.211 121.956 119.914 -0.282 0.000 2.261 245 V HA -0.218 3.913 4.120 0.018 0.000 0.246 245 V C 2.960 178.845 176.094 -0.349 0.000 1.047 245 V CA 2.223 64.300 62.300 -0.371 0.000 1.015 245 V CB -1.051 30.412 31.823 -0.600 0.000 0.642 245 V HN 0.595 nan 8.190 nan 0.000 0.446 246 Q N -0.353 119.305 119.800 -0.238 0.000 2.124 246 Q HA -0.174 4.177 4.340 0.018 0.000 0.202 246 Q C 2.230 178.157 176.000 -0.122 0.000 0.977 246 Q CA 1.881 57.614 55.803 -0.116 0.000 0.850 246 Q CB -0.137 28.614 28.738 0.023 0.000 0.901 246 Q HN 0.664 nan 8.270 nan 0.000 0.429 247 I N 0.407 120.879 120.570 -0.162 0.000 2.202 247 I HA -0.264 3.917 4.170 0.018 0.000 0.242 247 I C 2.304 178.360 176.117 -0.102 0.000 1.091 247 I CA 0.573 61.794 61.300 -0.131 0.000 1.368 247 I CB -0.247 37.647 38.000 -0.176 0.000 1.058 247 I HN 0.302 nan 8.210 nan 0.000 0.410 248 L N 1.275 122.425 121.223 -0.123 0.000 2.056 248 L HA -0.071 4.279 4.340 0.018 0.000 0.207 248 L C 2.566 179.381 176.870 -0.092 0.000 1.078 248 L CA 1.996 56.780 54.840 -0.092 0.000 0.749 248 L CB -0.835 41.166 42.059 -0.098 0.000 0.901 248 L HN 0.169 nan 8.230 nan 0.000 0.433 249 A N -1.063 121.683 122.820 -0.123 0.000 1.940 249 A HA -0.280 4.050 4.320 0.018 0.000 0.219 249 A C 2.219 179.761 177.584 -0.070 0.000 1.176 249 A CA 2.064 54.036 52.037 -0.108 0.000 0.631 249 A CB -0.556 18.359 19.000 -0.142 0.000 0.814 249 A HN 0.672 nan 8.150 nan 0.000 0.446 250 Q N -0.942 118.821 119.800 -0.062 0.000 2.137 250 Q HA -0.100 4.251 4.340 0.018 0.000 0.198 250 Q C 1.886 177.867 176.000 -0.031 0.000 0.960 250 Q CA 1.251 57.031 55.803 -0.039 0.000 0.847 250 Q CB -0.075 28.643 28.738 -0.032 0.000 0.915 250 Q HN 0.741 nan 8.270 nan 0.000 0.448 251 E N 0.019 120.199 120.200 -0.034 0.000 2.208 251 E HA -0.070 4.291 4.350 0.018 0.000 0.193 251 E C 1.329 177.915 176.600 -0.023 0.000 0.988 251 E CA 0.826 57.212 56.400 -0.022 0.000 0.828 251 E CB 0.167 29.857 29.700 -0.017 0.000 0.763 251 E HN 0.252 nan 8.360 nan 0.000 0.478 252 A N 0.956 123.756 122.820 -0.032 0.000 2.303 252 A HA 0.010 4.341 4.320 0.018 0.000 0.217 252 A C 0.459 178.025 177.584 -0.030 0.000 1.205 252 A CA 0.139 52.158 52.037 -0.031 0.000 0.875 252 A CB 0.414 19.390 19.000 -0.040 0.000 0.910 252 A HN 0.130 nan 8.150 nan 0.000 0.501 253 D N -0.429 119.952 120.400 -0.031 0.000 2.699 253 D HA -0.131 4.520 4.640 0.018 0.000 0.239 253 D C 0.051 176.333 176.300 -0.031 0.000 1.136 253 D CA 1.095 55.079 54.000 -0.027 0.000 0.668 253 D CB -1.779 39.009 40.800 -0.020 0.000 1.060 253 D HN 0.903 nan 8.370 nan 0.000 0.429 254 V N -3.010 116.879 119.914 -0.042 0.000 3.158 254 V HA 0.871 5.001 4.120 0.018 0.000 0.315 254 V C 1.079 177.140 176.094 -0.055 0.000 1.148 254 V CA -0.149 62.124 62.300 -0.046 0.000 1.042 254 V CB 1.462 33.254 31.823 -0.052 0.000 1.101 254 V HN 0.299 nan 8.190 nan 0.000 0.448 255 T N -1.398 113.123 114.554 -0.055 0.000 2.813 255 T HA 0.545 4.905 4.350 0.018 0.000 0.297 255 T C 1.322 175.957 174.700 -0.109 0.000 1.036 255 T CA 0.254 62.318 62.100 -0.060 0.000 1.044 255 T CB 1.129 69.971 68.868 -0.042 0.000 0.993 255 T HN 1.605 nan 8.240 nan 0.000 0.535 256 A N 0.940 123.677 122.820 -0.138 0.000 1.940 256 A HA -0.082 4.249 4.320 0.018 0.000 0.219 256 A C 2.355 179.778 177.584 -0.269 0.000 1.176 256 A CA 1.275 53.128 52.037 -0.307 0.000 0.631 256 A CB -0.849 17.897 19.000 -0.424 0.000 0.814 256 A HN 0.889 nan 8.150 nan 0.000 0.446 257 E N -0.055 120.058 120.200 -0.145 0.000 2.077 257 E HA -0.153 4.207 4.350 0.018 0.000 0.193 257 E C 2.342 178.882 176.600 -0.100 0.000 0.989 257 E CA 1.309 57.646 56.400 -0.105 0.000 0.800 257 E CB -0.592 29.080 29.700 -0.048 0.000 0.746 257 E HN 0.587 nan 8.360 nan 0.000 0.452 258 A N 1.318 124.083 122.820 -0.091 0.000 1.898 258 A HA -0.037 4.293 4.320 0.018 0.000 0.216 258 A C 2.437 179.963 177.584 -0.097 0.000 1.181 258 A CA 1.946 53.937 52.037 -0.076 0.000 0.620 258 A CB -0.618 18.344 19.000 -0.063 0.000 0.819 258 A HN 0.262 nan 8.150 nan 0.000 0.442 259 A N -0.093 122.647 122.820 -0.134 0.000 1.917 259 A HA -0.224 4.106 4.320 0.018 0.000 0.219 259 A C 2.116 179.602 177.584 -0.162 0.000 1.182 259 A CA 1.987 53.932 52.037 -0.153 0.000 0.633 259 A CB -0.482 18.395 19.000 -0.205 0.000 0.819 259 A HN 0.543 nan 8.150 nan 0.000 0.448 260 K N -0.804 119.481 120.400 -0.192 0.000 2.097 260 K HA -0.126 4.205 4.320 0.018 0.000 0.206 260 K C 2.320 178.873 176.600 -0.078 0.000 1.049 260 K CA 1.432 57.604 56.287 -0.192 0.000 0.933 260 K CB -0.177 32.190 32.500 -0.222 0.000 0.717 260 K HN 0.449 nan 8.250 nan 0.000 0.442 261 R N 0.298 120.776 120.500 -0.037 0.000 2.092 261 R HA -0.066 4.284 4.340 0.018 0.000 0.231 261 R C 2.319 178.625 176.300 0.010 0.000 1.119 261 R CA 1.011 57.125 56.100 0.024 0.000 0.970 261 R CB -0.362 29.933 30.300 -0.008 0.000 0.864 261 R HN 0.004 nan 8.270 nan 0.000 0.440 262 V N 1.778 121.667 119.914 -0.041 0.000 2.295 262 V HA -0.224 3.907 4.120 0.018 0.000 0.246 262 V C 2.376 178.426 176.094 -0.074 0.000 1.049 262 V CA 1.633 63.898 62.300 -0.059 0.000 1.024 262 V CB -0.457 31.322 31.823 -0.073 0.000 0.648 262 V HN 0.258 nan 8.190 nan 0.000 0.447 263 L N -1.331 119.838 121.223 -0.091 0.000 2.079 263 L HA -0.222 4.128 4.340 0.018 0.000 0.210 263 L C 2.360 179.169 176.870 -0.101 0.000 1.081 263 L CA 1.855 56.621 54.840 -0.125 0.000 0.752 263 L CB -0.557 41.416 42.059 -0.142 0.000 0.896 263 L HN 0.272 nan 8.230 nan 0.000 0.433 264 F N -0.502 119.365 119.950 -0.138 0.000 2.134 264 F HA -0.251 4.286 4.527 0.017 0.000 0.299 264 F C 2.373 178.093 175.800 -0.134 0.000 1.097 264 F CA 0.930 58.861 58.000 -0.115 0.000 1.264 264 F CB 0.104 39.052 39.000 -0.087 0.000 1.001 264 F HN -0.217 nan 8.300 nan 0.000 0.479 265 V N 0.255 120.218 119.914 0.081 0.000 2.343 265 V HA -0.396 3.735 4.120 0.018 0.000 0.247 265 V C 2.265 178.273 176.094 -0.144 0.000 1.051 265 V CA 2.116 64.393 62.300 -0.038 0.000 1.036 265 V CB -0.536 31.247 31.823 -0.067 0.000 0.654 265 V HN 0.424 nan 8.190 nan 0.000 0.451 266 M N -0.826 118.620 119.600 -0.257 0.000 2.108 266 M HA -0.248 4.242 4.480 0.018 0.000 0.261 266 M C 2.238 178.086 176.300 -0.753 0.000 1.066 266 M CA 2.156 57.108 55.300 -0.580 0.000 1.107 266 M CB -0.399 31.786 32.600 -0.692 0.000 1.356 266 M HN 0.474 nan 8.290 nan 0.000 0.406 267 C N 0.253 119.333 119.300 -0.366 0.000 2.425 267 C HA -0.101 4.369 4.460 0.018 0.000 0.277 267 C C 2.638 177.732 174.990 0.172 0.000 1.280 267 C CA 0.666 59.679 59.018 -0.008 0.000 1.744 267 C CB -1.276 26.454 27.740 -0.017 0.000 1.989 267 C HN 0.534 nan 8.230 nan 0.000 0.491 268 R N 1.007 121.543 120.500 0.059 0.000 2.092 268 R HA -0.044 4.307 4.340 0.018 0.000 0.231 268 R C 1.953 178.245 176.300 -0.014 0.000 1.119 268 R CA 0.952 57.068 56.100 0.027 0.000 0.970 268 R CB -0.766 29.511 30.300 -0.038 0.000 0.864 268 R HN 0.591 nan 8.270 nan 0.000 0.440 269 E N -0.463 119.675 120.200 -0.103 0.000 2.077 269 E HA -0.172 4.189 4.350 0.018 0.000 0.193 269 E C 1.888 178.518 176.600 0.050 0.000 0.989 269 E CA 0.723 57.060 56.400 -0.105 0.000 0.800 269 E CB -0.156 29.394 29.700 -0.249 0.000 0.746 269 E HN 0.371 nan 8.360 nan 0.000 0.452 270 W N 1.562 122.940 121.300 0.131 0.000 2.402 270 W HA -0.060 4.611 4.660 0.018 0.000 0.286 270 W C 1.891 178.520 176.519 0.183 0.000 1.221 270 W CA 0.572 58.022 57.345 0.175 0.000 1.257 270 W CB -0.567 29.038 29.460 0.243 0.000 1.120 270 W HN 0.254 nan 8.180 nan 0.000 0.551 271 E N -0.041 120.363 120.200 0.341 0.000 2.106 271 E HA -0.193 4.167 4.350 0.018 0.000 0.192 271 E C 2.104 178.771 176.600 0.112 0.000 0.984 271 E CA 1.008 57.488 56.400 0.133 0.000 0.806 271 E CB -0.582 28.927 29.700 -0.319 0.000 0.750 271 E HN 0.067 nan 8.360 nan 0.000 0.458 272 L N 1.565 122.827 121.223 0.064 0.000 2.027 272 L HA -0.141 4.209 4.340 0.018 0.000 0.206 272 L C 2.407 179.357 176.870 0.133 0.000 1.074 272 L CA 1.710 56.585 54.840 0.058 0.000 0.745 272 L CB -0.382 41.688 42.059 0.018 0.000 0.898 272 L HN -0.083 nan 8.230 nan 0.000 0.433 273 R N -1.679 118.933 120.500 0.187 0.000 2.091 273 R HA -0.279 4.072 4.340 0.018 0.000 0.238 273 R C 2.434 178.849 176.300 0.193 0.000 1.136 273 R CA 1.843 58.059 56.100 0.194 0.000 0.959 273 R CB -0.471 29.993 30.300 0.273 0.000 0.856 273 R HN 0.632 nan 8.270 nan 0.000 0.437 274 H N 0.240 119.410 119.070 0.167 0.000 2.319 274 H HA -0.116 4.450 4.556 0.017 0.000 0.299 274 H C 1.982 177.389 175.328 0.132 0.000 1.092 274 H CA 2.418 58.555 56.048 0.149 0.000 1.302 274 H CB -0.003 29.879 29.762 0.200 0.000 1.373 274 H HN 0.342 nan 8.280 nan 0.000 0.497 275 Q N -0.212 119.699 119.800 0.186 0.000 2.124 275 Q HA -0.105 4.245 4.340 0.018 0.000 0.202 275 Q C 2.498 178.509 176.000 0.019 0.000 0.977 275 Q CA 1.553 57.416 55.803 0.099 0.000 0.850 275 Q CB 0.036 28.869 28.738 0.159 0.000 0.901 275 Q HN 0.512 nan 8.270 nan 0.000 0.429 276 L N 0.059 121.304 121.223 0.036 0.000 2.156 276 L HA -0.140 4.211 4.340 0.018 0.000 0.208 276 L C 2.210 179.080 176.870 -0.000 0.000 1.095 276 L CA 0.688 55.542 54.840 0.023 0.000 0.770 276 L CB -0.335 41.747 42.059 0.040 0.000 0.914 276 L HN 0.242 nan 8.230 nan 0.000 0.439 277 L N -0.882 120.330 121.223 -0.018 0.000 2.093 277 L HA -0.152 4.199 4.340 0.018 0.000 0.208 277 L C 2.500 179.330 176.870 -0.065 0.000 1.085 277 L CA 0.645 55.466 54.840 -0.032 0.000 0.755 277 L CB -0.360 41.681 42.059 -0.030 0.000 0.904 277 L HN 0.051 nan 8.230 nan 0.000 0.435 278 V N -0.045 119.792 119.914 -0.128 0.000 2.358 278 V HA -0.259 3.872 4.120 0.018 0.000 0.246 278 V C 2.731 178.800 176.094 -0.043 0.000 1.047 278 V CA 1.755 63.988 62.300 -0.112 0.000 1.035 278 V CB -0.809 30.916 31.823 -0.164 0.000 0.658 278 V HN 0.467 nan 8.190 nan 0.000 0.452 279 A N -0.121 122.683 122.820 -0.026 0.000 1.902 279 A HA -0.253 4.078 4.320 0.018 0.000 0.217 279 A C 2.427 180.010 177.584 -0.002 0.000 1.181 279 A CA 2.068 54.102 52.037 -0.005 0.000 0.623 279 A CB -0.557 18.447 19.000 0.006 0.000 0.818 279 A HN 0.460 nan 8.150 nan 0.000 0.443 280 R N -0.648 119.850 120.500 -0.003 0.000 2.075 280 R HA -0.034 4.316 4.340 0.018 0.000 0.232 280 R C 2.073 178.373 176.300 0.000 0.000 1.126 280 R CA 1.222 57.324 56.100 0.002 0.000 0.963 280 R CB -0.317 29.986 30.300 0.005 0.000 0.858 280 R HN 0.485 nan 8.270 nan 0.000 0.435 281 L N 0.617 121.837 121.223 -0.005 0.000 2.191 281 L HA -0.145 4.206 4.340 0.018 0.000 0.212 281 L C 2.064 178.935 176.870 0.001 0.000 1.103 281 L CA 1.904 56.743 54.840 -0.002 0.000 0.769 281 L CB -0.563 41.492 42.059 -0.006 0.000 0.908 281 L HN 0.276 nan 8.230 nan 0.000 0.438 282 S N -0.630 115.070 115.700 -0.000 0.000 2.371 282 S HA -0.005 4.475 4.470 0.018 0.000 0.221 282 S C 2.139 176.742 174.600 0.004 0.000 1.036 282 S CA 0.849 59.051 58.200 0.003 0.000 0.965 282 S CB 0.022 63.224 63.200 0.004 0.000 0.845 282 S HN 0.545 nan 8.310 nan 0.000 0.475 283 A N 1.178 124.001 122.820 0.004 0.000 1.978 283 A HA -0.090 4.240 4.320 0.018 0.000 0.220 283 A C 1.757 179.344 177.584 0.005 0.000 1.170 283 A CA 1.643 53.684 52.037 0.005 0.000 0.636 283 A CB -0.622 18.382 19.000 0.006 0.000 0.810 283 A HN 0.734 nan 8.150 nan 0.000 0.448 284 E N -1.323 118.880 120.200 0.004 0.000 2.502 284 E HA 0.259 4.620 4.350 0.018 0.000 0.194 284 E C 1.132 177.734 176.600 0.003 0.000 1.062 284 E CA 0.202 56.604 56.400 0.004 0.000 0.867 284 E CB -0.219 29.484 29.700 0.004 0.000 0.888 284 E HN 0.729 nan 8.360 nan 0.000 0.510 285 G N 1.303 110.105 108.800 0.003 0.000 2.166 285 G HA2 -0.318 3.653 3.960 0.018 0.000 0.260 285 G HA3 -0.318 3.653 3.960 0.018 0.000 0.260 285 G C 0.805 175.706 174.900 0.002 0.000 0.986 285 G CA 0.412 45.513 45.100 0.003 0.000 0.683 285 G HN 0.338 nan 8.290 nan 0.000 0.527 286 L N -0.061 121.164 121.223 0.002 0.000 2.509 286 L HA 0.245 4.596 4.340 0.018 0.000 0.222 286 L C 1.479 178.351 176.870 0.003 0.000 1.123 286 L CA 0.379 55.221 54.840 0.002 0.000 0.856 286 L CB 0.175 42.235 42.059 0.002 0.000 0.985 286 L HN 0.446 nan 8.230 nan 0.000 0.456 287 E N 1.474 121.677 120.200 0.006 0.000 2.290 287 E HA 0.107 4.468 4.350 0.018 0.000 0.277 287 E C -0.180 176.425 176.600 0.008 0.000 1.035 287 E CA -0.221 56.185 56.400 0.010 0.000 0.873 287 E CB 0.870 30.577 29.700 0.012 0.000 1.029 287 E HN 0.089 nan 8.360 nan 0.000 0.419 288 T N 1.178 115.738 114.554 0.009 0.000 2.948 288 T HA 0.373 4.734 4.350 0.018 0.000 0.285 288 T C -2.007 172.700 174.700 0.010 0.000 1.019 288 T CA -1.849 60.253 62.100 0.004 0.000 1.013 288 T CB 1.466 70.331 68.868 -0.005 0.000 1.117 288 T HN 0.199 nan 8.240 nan 0.000 0.533 289 P HA 0.050 nan 4.420 nan 0.000 0.218 289 P C 1.668 178.977 177.300 0.015 0.000 1.148 289 P CA 1.173 64.278 63.100 0.009 0.000 0.822 289 P CB -0.330 31.370 31.700 0.001 0.000 0.784 290 G N -0.513 108.292 108.800 0.007 0.000 2.394 290 G HA2 -0.171 3.800 3.960 0.018 0.000 0.215 290 G HA3 -0.171 3.800 3.960 0.018 0.000 0.215 290 G C 1.464 176.391 174.900 0.045 0.000 1.165 290 G CA 0.305 45.410 45.100 0.009 0.000 0.784 290 G HN 0.213 nan 8.290 nan 0.000 0.535 291 L N 0.676 121.924 121.223 0.042 0.000 2.141 291 L HA -0.012 4.338 4.340 0.018 0.000 0.209 291 L C 3.379 180.328 176.870 0.133 0.000 1.094 291 L CA 0.810 55.708 54.840 0.098 0.000 0.763 291 L CB -0.314 41.780 42.059 0.059 0.000 0.908 291 L HN 0.313 nan 8.230 nan 0.000 0.437 292 A N 0.158 123.025 122.820 0.078 0.000 1.877 292 A HA -0.187 4.143 4.320 0.018 0.000 0.216 292 A C 2.513 180.144 177.584 0.078 0.000 1.186 292 A CA 1.787 53.863 52.037 0.065 0.000 0.620 292 A CB -0.663 18.362 19.000 0.040 0.000 0.822 292 A HN 0.396 nan 8.150 nan 0.000 0.443 293 A N -1.850 121.017 122.820 0.079 0.000 1.969 293 A HA -0.043 4.287 4.320 0.018 0.000 0.218 293 A C 2.121 179.771 177.584 0.110 0.000 1.169 293 A CA 1.596 53.675 52.037 0.070 0.000 0.635 293 A CB -0.698 18.331 19.000 0.049 0.000 0.810 293 A HN 0.709 nan 8.150 nan 0.000 0.445 294 Y N 1.121 121.426 120.300 0.010 0.000 2.163 294 Y HA -0.174 4.386 4.550 0.017 0.000 0.288 294 Y C 2.487 178.417 175.900 0.050 0.000 1.136 294 Y CA 2.152 60.261 58.100 0.016 0.000 1.147 294 Y CB -0.421 38.042 38.460 0.006 0.000 0.987 294 Y HN 0.190 nan 8.280 nan 0.000 0.509 295 V N -1.005 118.936 119.914 0.045 0.000 2.490 295 V HA -0.232 3.898 4.120 0.018 0.000 0.250 295 V C 2.066 178.195 176.094 0.059 0.000 1.061 295 V CA 2.298 64.613 62.300 0.025 0.000 1.064 295 V CB -0.972 30.894 31.823 0.072 0.000 0.670 295 V HN 0.538 nan 8.190 nan 0.000 0.461 296 E N 1.412 121.648 120.200 0.059 0.000 2.106 296 E HA -0.077 4.284 4.350 0.018 0.000 0.192 296 E C 2.224 178.880 176.600 0.093 0.000 0.984 296 E CA 1.235 57.690 56.400 0.090 0.000 0.806 296 E CB -0.562 29.203 29.700 0.109 0.000 0.750 296 E HN 0.667 nan 8.360 nan 0.000 0.458 297 G N 1.192 109.994 108.800 0.003 0.000 2.422 297 G HA2 -0.224 3.746 3.960 0.018 0.000 0.218 297 G HA3 -0.224 3.746 3.960 0.018 0.000 0.218 297 G C 1.555 176.416 174.900 -0.065 0.000 1.146 297 G CA 0.533 45.627 45.100 -0.010 0.000 0.769 297 G HN 0.197 nan 8.290 nan 0.000 0.547 298 L N -0.060 121.031 121.223 -0.221 0.000 2.109 298 L HA 0.017 4.368 4.340 0.018 0.000 0.207 298 L C 2.697 179.343 176.870 -0.373 0.000 1.086 298 L CA 1.160 55.832 54.840 -0.280 0.000 0.760 298 L CB -0.322 41.536 42.059 -0.335 0.000 0.910 298 L HN 0.335 nan 8.230 nan 0.000 0.437 299 E N 0.142 120.051 120.200 -0.485 0.000 2.058 299 E HA -0.262 4.098 4.350 0.018 0.000 0.194 299 E C 2.076 178.223 176.600 -0.755 0.000 0.997 299 E CA 1.708 57.564 56.400 -0.906 0.000 0.801 299 E CB -0.137 28.974 29.700 -0.982 0.000 0.746 299 E HN 0.471 nan 8.360 nan 0.000 0.450 300 Y N 0.779 120.845 120.300 -0.390 0.000 2.509 300 Y HA -0.069 4.492 4.550 0.018 0.000 0.293 300 Y C 2.382 178.147 175.900 -0.224 0.000 1.133 300 Y CA 0.864 58.812 58.100 -0.253 0.000 1.283 300 Y CB 0.034 38.403 38.460 -0.151 0.000 1.001 300 Y HN 0.131 nan 8.280 nan 0.000 0.555 301 Q N -0.630 119.108 119.800 -0.103 0.000 2.123 301 Q HA -0.152 4.199 4.340 0.018 0.000 0.199 301 Q C 2.136 178.012 176.000 -0.207 0.000 0.966 301 Q CA 1.265 56.992 55.803 -0.127 0.000 0.845 301 Q CB -0.106 28.625 28.738 -0.012 0.000 0.907 301 Q HN 0.564 nan 8.270 nan 0.000 0.439 302 M N 0.191 119.664 119.600 -0.212 0.000 2.099 302 M HA -0.147 4.343 4.480 0.018 0.000 0.262 302 M C 2.519 178.822 176.300 0.005 0.000 1.067 302 M CA 1.662 56.884 55.300 -0.130 0.000 1.124 302 M CB -0.226 32.099 32.600 -0.458 0.000 1.353 302 M HN 0.178 nan 8.290 nan 0.000 0.410 303 S N 0.167 115.815 115.700 -0.087 0.000 2.355 303 S HA -0.070 4.410 4.470 0.018 0.000 0.222 303 S C 2.060 176.651 174.600 -0.016 0.000 1.031 303 S CA 1.221 59.426 58.200 0.008 0.000 0.993 303 S CB -1.444 61.701 63.200 -0.092 0.000 0.859 303 S HN 0.518 nan 8.310 nan 0.000 0.453 304 G N 2.714 111.435 108.800 -0.132 0.000 2.433 304 G HA2 -0.283 3.687 3.960 0.018 0.000 0.216 304 G HA3 -0.283 3.687 3.960 0.018 0.000 0.216 304 G C 1.477 176.205 174.900 -0.286 0.000 1.186 304 G CA 0.891 45.859 45.100 -0.220 0.000 0.779 304 G HN 0.625 nan 8.290 nan 0.000 0.543 305 N N 0.816 119.234 118.700 -0.470 0.000 2.192 305 N HA -0.152 4.599 4.740 0.018 0.000 0.188 305 N C 2.077 177.723 175.510 0.226 0.000 1.013 305 N CA 1.671 54.617 53.050 -0.173 0.000 0.863 305 N CB -0.200 38.266 38.487 -0.035 0.000 0.990 305 N HN 0.578 nan 8.380 nan 0.000 0.430 306 E N 0.086 120.398 120.200 0.186 0.000 2.047 306 E HA -0.169 4.191 4.350 0.018 0.000 0.191 306 E C 2.191 178.871 176.600 0.134 0.000 0.987 306 E CA 0.654 57.200 56.400 0.243 0.000 0.799 306 E CB -0.092 29.791 29.700 0.305 0.000 0.752 306 E HN 0.262 nan 8.360 nan 0.000 0.449 307 L N 0.213 121.499 121.223 0.106 0.000 2.017 307 L HA -0.128 4.223 4.340 0.018 0.000 0.208 307 L C 2.052 178.953 176.870 0.051 0.000 1.073 307 L CA 2.053 56.925 54.840 0.052 0.000 0.745 307 L CB -0.819 41.276 42.059 0.061 0.000 0.894 307 L HN 0.398 nan 8.230 nan 0.000 0.432 308 W N 0.197 121.486 121.300 -0.019 0.000 2.333 308 W HA -0.252 4.419 4.660 0.018 0.000 0.316 308 W C 2.622 179.135 176.519 -0.009 0.000 1.215 308 W CA 2.360 59.720 57.345 0.026 0.000 1.278 308 W CB -0.619 28.949 29.460 0.180 0.000 1.154 308 W HN 0.148 nan 8.180 nan 0.000 0.486 309 S N 0.243 116.006 115.700 0.104 0.000 2.402 309 S HA -0.300 4.180 4.470 0.018 0.000 0.233 309 S C 1.566 175.918 174.600 -0.412 0.000 1.030 309 S CA 1.916 60.095 58.200 -0.035 0.000 1.003 309 S CB -0.490 62.913 63.200 0.338 0.000 0.813 309 S HN 0.522 nan 8.310 nan 0.000 0.477 310 Q N 0.031 119.482 119.800 -0.582 0.000 2.389 310 Q HA 0.015 4.365 4.340 0.018 0.000 0.204 310 Q C 2.057 177.865 176.000 -0.321 0.000 0.944 310 Q CA 1.369 56.791 55.803 -0.635 0.000 0.908 310 Q CB -0.040 28.404 28.738 -0.491 0.000 1.002 310 Q HN 0.750 nan 8.270 nan 0.000 0.493 311 T N -4.383 109.976 114.554 -0.326 0.000 2.955 311 T HA 0.053 4.413 4.350 0.018 0.000 0.251 311 T C 1.000 175.484 174.700 -0.361 0.000 1.002 311 T CA 0.024 61.964 62.100 -0.266 0.000 0.970 311 T CB 0.203 68.966 68.868 -0.175 0.000 1.091 311 T HN 0.010 nan 8.240 nan 0.000 0.495 312 T N 2.085 116.239 114.554 -0.667 0.000 2.940 312 T HA 0.264 4.625 4.350 0.018 0.000 0.309 312 T C 0.807 175.231 174.700 -0.461 0.000 1.056 312 T CA -0.420 61.235 62.100 -0.742 0.000 1.137 312 T CB 0.103 68.040 68.868 -1.551 0.000 0.976 312 T HN 0.104 nan 8.240 nan 0.000 0.547 313 L N 4.359 125.408 121.223 -0.290 0.000 2.599 313 L HA 0.321 4.671 4.340 0.018 0.000 0.230 313 L C 2.486 179.289 176.870 -0.112 0.000 1.141 313 L CA 0.833 55.580 54.840 -0.156 0.000 0.877 313 L CB -0.770 41.227 42.059 -0.104 0.000 1.009 313 L HN 0.655 nan 8.230 nan 0.000 0.447 314 R N -1.101 119.270 120.500 -0.214 0.000 2.189 314 R HA -0.163 4.188 4.340 0.018 0.000 0.223 314 R C 1.164 177.496 176.300 0.053 0.000 1.092 314 R CA 1.322 57.363 56.100 -0.099 0.000 0.989 314 R CB 0.083 30.288 30.300 -0.158 0.000 0.876 314 R HN 0.279 nan 8.270 nan 0.000 0.457 315 Y N -0.670 119.591 120.300 -0.065 0.000 2.458 315 Y HA 0.318 4.879 4.550 0.018 0.000 0.254 315 Y C 0.869 176.754 175.900 -0.025 0.000 1.120 315 Y CA -0.734 57.344 58.100 -0.036 0.000 1.282 315 Y CB 0.028 38.461 38.460 -0.046 0.000 1.109 315 Y HN -0.158 nan 8.280 nan 0.000 0.526 316 S N 0.113 115.877 115.700 0.107 0.000 2.573 316 S HA 0.256 4.737 4.470 0.018 0.000 0.277 316 S C 0.536 175.175 174.600 0.066 0.000 1.346 316 S CA -0.209 58.030 58.200 0.063 0.000 1.034 316 S CB 0.705 63.917 63.200 0.019 0.000 0.879 316 S HN 0.100 nan 8.310 nan 0.000 0.528 317 V N 0.000 119.945 119.914 0.052 0.000 2.409 317 V HA 0.000 4.131 4.120 0.018 0.000 0.244 317 V CA 0.000 62.332 62.300 0.053 0.000 1.235 317 V CB 0.000 31.855 31.823 0.054 0.000 1.184 317 V HN 0.000 nan 8.190 nan 0.000 0.556