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 2e4o_1_C 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 XXXXXXXILC 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 0.000 174.628 174.600 0.047 0.000 1.055 13 S CA 0.000 58.219 58.200 0.031 0.000 1.107 13 S CB 0.000 63.225 63.200 0.041 0.000 0.593 14 L N 0.691 121.932 121.223 0.030 0.000 3.177 14 L HA -0.116 4.224 4.340 -0.001 0.000 0.640 14 L C -0.728 176.161 176.870 0.032 0.000 1.018 14 L CA 1.106 55.969 54.840 0.038 0.000 1.288 14 L CB -0.982 41.116 42.059 0.066 0.000 1.594 14 L HN 0.973 nan 8.230 nan 0.000 0.796 15 E N 6.644 126.828 120.200 -0.028 0.000 2.046 15 E HA 0.485 4.835 4.350 -0.001 0.000 0.279 15 E C -2.055 174.423 176.600 -0.204 0.000 0.989 15 E CA -1.394 54.961 56.400 -0.075 0.000 0.798 15 E CB 0.770 30.430 29.700 -0.067 0.000 1.086 15 E HN 0.384 nan 8.360 nan 0.000 0.399 16 P HA 0.050 nan 4.420 nan 0.000 0.266 16 P C -2.470 174.523 177.300 -0.512 0.000 1.195 16 P CA -0.864 61.760 63.100 -0.792 0.000 0.768 16 P CB 0.101 31.431 31.700 -0.616 0.000 0.838 17 P HA 0.257 nan 4.420 nan 0.000 0.274 17 P C -2.398 174.779 177.300 -0.205 0.000 1.246 17 P CA -1.427 61.507 63.100 -0.276 0.000 0.795 17 P CB -0.793 30.777 31.700 -0.215 0.000 1.006 18 P HA 0.048 nan 4.420 nan 0.000 0.266 18 P C -0.414 176.841 177.300 -0.074 0.000 1.186 18 P CA 0.653 63.704 63.100 -0.082 0.000 0.767 18 P CB 0.322 31.985 31.700 -0.061 0.000 0.820 19 S N 0.229 115.903 115.700 -0.043 0.000 2.540 19 S HA 0.408 4.877 4.470 -0.001 0.000 0.275 19 S C 0.723 175.330 174.600 0.012 0.000 1.123 19 S CA -0.258 57.918 58.200 -0.041 0.000 0.907 19 S CB 0.779 63.975 63.200 -0.006 0.000 1.081 19 S HN 0.489 nan 8.310 nan 0.000 0.476 20 T N 1.215 115.775 114.554 0.009 0.000 3.107 20 T HA 0.339 4.689 4.350 -0.001 0.000 0.249 20 T C 0.036 174.940 174.700 0.339 0.000 1.096 20 T CA 0.136 62.315 62.100 0.130 0.000 1.012 20 T CB -0.429 68.516 68.868 0.129 0.000 0.977 20 T HN 0.361 nan 8.240 nan 0.000 0.527 21 F N 2.751 122.708 119.950 0.010 0.000 2.411 21 F HA 0.533 5.060 4.527 -0.001 0.000 0.350 21 F C 0.495 176.307 175.800 0.020 0.000 1.114 21 F CA -1.959 56.034 58.000 -0.012 0.000 1.135 21 F CB 0.835 39.810 39.000 -0.042 0.000 1.120 21 F HN 0.085 nan 8.300 nan 0.000 0.495 22 Q N 5.511 125.423 119.800 0.186 0.000 2.348 22 Q HA 0.332 4.671 4.340 -0.001 0.000 0.265 22 Q C -2.433 173.669 176.000 0.171 0.000 0.998 22 Q CA -1.844 54.048 55.803 0.148 0.000 0.831 22 Q CB 2.419 31.229 28.738 0.119 0.000 1.251 22 Q HN 0.332 nan 8.270 nan 0.000 0.456 23 P HA 0.328 nan 4.420 nan 0.000 0.276 23 P C -0.581 176.751 177.300 0.053 0.000 1.244 23 P CA -0.282 62.890 63.100 0.120 0.000 0.801 23 P CB 1.302 33.036 31.700 0.057 0.000 1.006 24 L N 0.436 121.639 121.223 -0.032 0.000 2.309 24 L HA 0.609 4.949 4.340 -0.001 0.000 0.261 24 L C -0.165 176.630 176.870 -0.124 0.000 1.021 24 L CA -0.972 53.782 54.840 -0.144 0.000 0.823 24 L CB 2.262 44.095 42.059 -0.376 0.000 1.366 24 L HN 0.450 nan 8.230 nan 0.000 0.423 25 C N 0.235 119.470 119.300 -0.108 0.000 2.441 25 C HA 0.387 4.846 4.460 -0.001 0.000 0.318 25 C C 0.018 174.977 174.990 -0.052 0.000 1.222 25 C CA -0.597 58.388 59.018 -0.055 0.000 1.474 25 C CB 0.721 28.441 27.740 -0.033 0.000 2.125 25 C HN 0.766 nan 8.230 nan 0.000 0.479 26 H N 5.883 124.915 119.070 -0.064 0.000 3.004 26 H HA 0.136 4.691 4.556 -0.001 0.000 0.316 26 H C -1.521 173.783 175.328 -0.042 0.000 1.014 26 H CA -0.347 55.671 56.048 -0.050 0.000 1.454 26 H CB 1.365 31.119 29.762 -0.014 0.000 1.472 26 H HN 0.540 nan 8.280 nan 0.000 0.571 27 P HA -0.178 nan 4.420 nan 0.000 0.217 27 P C 1.365 178.720 177.300 0.092 0.000 1.151 27 P CA 1.272 64.339 63.100 -0.055 0.000 0.849 27 P CB 0.179 31.788 31.700 -0.152 0.000 0.787 28 L N -1.395 120.010 121.223 0.303 0.000 2.645 28 L HA 0.022 4.362 4.340 -0.001 0.000 0.235 28 L C 2.223 179.153 176.870 0.101 0.000 1.150 28 L CA 0.022 54.971 54.840 0.182 0.000 0.911 28 L CB -0.637 41.519 42.059 0.162 0.000 1.077 28 L HN -0.087 nan 8.230 nan 0.000 0.438 29 V N 1.039 121.019 119.914 0.110 0.000 2.250 29 V HA -0.350 3.769 4.120 -0.001 0.000 0.250 29 V C 2.539 178.644 176.094 0.019 0.000 1.060 29 V CA 2.684 65.013 62.300 0.048 0.000 1.030 29 V CB 0.066 31.912 31.823 0.039 0.000 0.643 29 V HN 0.636 nan 8.190 nan 0.000 0.445 30 E N -0.166 120.043 120.200 0.016 0.000 2.110 30 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 30 E C 2.004 178.610 176.600 0.010 0.000 0.988 30 E CA 1.907 58.310 56.400 0.005 0.000 0.804 30 E CB -0.356 29.345 29.700 0.002 0.000 0.745 30 E HN 0.739 nan 8.360 nan 0.000 0.458 31 E N -0.523 119.685 120.200 0.014 0.000 2.015 31 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 31 E C 2.004 178.610 176.600 0.010 0.000 0.991 31 E CA 1.708 58.114 56.400 0.009 0.000 0.802 31 E CB -0.181 29.522 29.700 0.005 0.000 0.759 31 E HN 0.210 nan 8.360 nan 0.000 0.447 32 V N 0.109 120.026 119.914 0.004 0.000 2.358 32 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 32 V C 2.395 178.516 176.094 0.045 0.000 1.047 32 V CA 1.685 63.994 62.300 0.015 0.000 1.035 32 V CB -0.879 30.939 31.823 -0.007 0.000 0.658 32 V HN 0.265 nan 8.190 nan 0.000 0.452 33 S N -0.174 115.541 115.700 0.026 0.000 2.372 33 S HA -0.306 4.164 4.470 -0.001 0.000 0.227 33 S C 2.093 176.722 174.600 0.048 0.000 1.044 33 S CA 2.187 60.398 58.200 0.019 0.000 1.050 33 S CB -0.232 62.959 63.200 -0.015 0.000 0.901 33 S HN 0.661 nan 8.310 nan 0.000 0.447 34 K N 0.513 120.942 120.400 0.048 0.000 2.025 34 K HA -0.085 4.235 4.320 -0.001 0.000 0.207 34 K C 2.382 179.052 176.600 0.116 0.000 1.049 34 K CA 1.375 57.703 56.287 0.068 0.000 0.933 34 K CB -0.295 32.233 32.500 0.047 0.000 0.714 34 K HN 0.534 nan 8.250 nan 0.000 0.438 35 E N 0.960 121.222 120.200 0.104 0.000 2.023 35 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 35 E C 1.982 178.719 176.600 0.227 0.000 1.003 35 E CA 1.544 58.022 56.400 0.131 0.000 0.809 35 E CB 0.112 29.853 29.700 0.067 0.000 0.755 35 E HN 0.018 nan 8.360 nan 0.000 0.449 36 V N 1.668 121.726 119.914 0.240 0.000 2.427 36 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 36 V C 1.832 178.270 176.094 0.574 0.000 1.051 36 V CA 1.991 64.525 62.300 0.389 0.000 1.048 36 V CB -0.495 31.510 31.823 0.304 0.000 0.666 36 V HN 0.254 nan 8.190 nan 0.000 0.456 37 D N 0.718 121.351 120.400 0.389 0.000 2.144 37 D HA -0.074 4.565 4.640 -0.001 0.000 0.200 37 D C 2.228 178.824 176.300 0.494 0.000 0.978 37 D CA 1.495 55.763 54.000 0.446 0.000 0.833 37 D CB -0.568 40.330 40.800 0.163 0.000 0.961 37 D HN 0.438 nan 8.370 nan 0.000 0.470 38 G N -0.157 108.858 108.800 0.358 0.000 2.421 38 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.216 38 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.216 38 G C 1.603 176.730 174.900 0.378 0.000 1.171 38 G CA 0.803 46.085 45.100 0.304 0.000 0.775 38 G HN 0.291 nan 8.290 nan 0.000 0.543 39 Y N 0.826 121.312 120.300 0.311 0.000 2.053 39 Y HA -0.167 4.382 4.550 -0.001 0.000 0.277 39 Y C 2.506 178.619 175.900 0.354 0.000 1.159 39 Y CA 1.992 60.262 58.100 0.283 0.000 1.125 39 Y CB -0.514 38.025 38.460 0.130 0.000 0.969 39 Y HN 0.169 nan 8.280 nan 0.000 0.492 40 F N -0.101 120.148 119.950 0.497 0.000 2.134 40 F HA -0.239 4.288 4.527 -0.001 0.000 0.299 40 F C 2.333 178.399 175.800 0.444 0.000 1.097 40 F CA 1.439 59.685 58.000 0.409 0.000 1.264 40 F CB -0.752 38.481 39.000 0.389 0.000 1.001 40 F HN 0.055 nan 8.300 nan 0.000 0.479 41 L N -0.372 121.189 121.223 0.564 0.000 2.261 41 L HA -0.228 4.111 4.340 -0.001 0.000 0.216 41 L C 2.329 179.369 176.870 0.285 0.000 1.114 41 L CA 1.083 56.150 54.840 0.379 0.000 0.777 41 L CB -0.433 41.758 42.059 0.221 0.000 0.910 41 L HN 0.210 nan 8.230 nan 0.000 0.440 42 Q N -0.928 118.984 119.800 0.187 0.000 2.250 42 Q HA -0.097 4.243 4.340 -0.001 0.000 0.200 42 Q C 1.667 177.503 176.000 -0.274 0.000 0.941 42 Q CA 1.491 57.266 55.803 -0.047 0.000 0.872 42 Q CB 0.205 28.879 28.738 -0.107 0.000 0.965 42 Q HN 0.524 nan 8.270 nan 0.000 0.480 43 H N -2.214 116.808 119.070 -0.080 0.000 2.545 43 H HA 0.177 4.732 4.556 -0.001 0.000 0.283 43 H C -0.443 174.863 175.328 -0.036 0.000 0.997 43 H CA -0.038 55.948 56.048 -0.102 0.000 1.269 43 H CB -0.048 29.500 29.762 -0.357 0.000 1.451 43 H HN 0.175 nan 8.280 nan 0.000 0.508 44 W N 3.376 124.640 121.300 -0.061 0.000 2.251 44 W HA 0.040 4.700 4.660 -0.001 0.000 0.327 44 W C -0.479 175.861 176.519 -0.299 0.000 1.361 44 W CA -0.015 57.178 57.345 -0.253 0.000 1.234 44 W CB 0.458 29.653 29.460 -0.443 0.000 1.212 44 W HN 0.148 nan 8.180 nan 0.000 0.557 45 N N 6.924 125.297 118.700 -0.545 0.000 2.895 45 N HA 0.037 4.777 4.740 -0.001 0.000 0.277 45 N C -0.793 174.584 175.510 -0.222 0.000 1.185 45 N CA 0.199 53.078 53.050 -0.286 0.000 1.106 45 N CB -0.538 37.783 38.487 -0.276 0.000 1.422 45 N HN 0.118 nan 8.380 nan 0.000 0.521 46 F N 1.184 121.192 119.950 0.097 0.000 2.538 46 F HA 0.120 4.647 4.527 -0.001 0.000 0.371 46 F C -0.544 175.295 175.800 0.066 0.000 1.087 46 F CA -1.424 56.655 58.000 0.131 0.000 1.250 46 F CB 0.246 39.327 39.000 0.135 0.000 1.110 46 F HN 0.264 nan 8.300 nan 0.000 0.570 47 P HA -0.147 nan 4.420 nan 0.000 0.216 47 P C -0.864 176.517 177.300 0.134 0.000 1.153 47 P CA 1.629 64.806 63.100 0.128 0.000 0.858 47 P CB 0.109 31.879 31.700 0.117 0.000 0.789 48 N N -4.148 114.653 118.700 0.170 0.000 3.308 48 N HA 0.124 4.864 4.740 -0.001 0.000 0.276 48 N C 0.159 175.738 175.510 0.115 0.000 1.533 48 N CA -0.772 52.352 53.050 0.123 0.000 0.878 48 N CB 0.131 38.673 38.487 0.092 0.000 1.566 48 N HN -0.302 nan 8.380 nan 0.000 0.546 49 E N -0.124 120.121 120.200 0.075 0.000 2.110 49 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 49 E C 1.095 177.722 176.600 0.046 0.000 0.988 49 E CA 1.068 57.498 56.400 0.049 0.000 0.804 49 E CB -0.009 29.713 29.700 0.037 0.000 0.745 49 E HN 0.532 nan 8.360 nan 0.000 0.458 50 K N 0.351 120.786 120.400 0.059 0.000 2.103 50 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 50 K C 1.942 178.589 176.600 0.078 0.000 1.048 50 K CA 1.266 57.588 56.287 0.059 0.000 0.930 50 K CB -0.044 32.494 32.500 0.063 0.000 0.716 50 K HN 0.084 nan 8.250 nan 0.000 0.444 51 A N 0.892 123.782 122.820 0.116 0.000 1.975 51 A HA -0.028 4.292 4.320 -0.001 0.000 0.215 51 A C 1.971 179.617 177.584 0.104 0.000 1.170 51 A CA 0.619 52.764 52.037 0.180 0.000 0.656 51 A CB -0.228 18.943 19.000 0.285 0.000 0.821 51 A HN 0.240 nan 8.150 nan 0.000 0.449 52 R N 0.217 120.714 120.500 -0.006 0.000 2.073 52 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 52 R C 2.080 178.330 176.300 -0.084 0.000 1.134 52 R CA 1.765 57.744 56.100 -0.201 0.000 0.952 52 R CB -0.305 29.928 30.300 -0.111 0.000 0.850 52 R HN 0.494 nan 8.270 nan 0.000 0.433 53 K N 0.670 121.055 120.400 -0.026 0.000 2.097 53 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 53 K C 2.131 178.712 176.600 -0.032 0.000 1.050 53 K CA 1.092 57.362 56.287 -0.027 0.000 0.938 53 K CB -0.098 32.393 32.500 -0.014 0.000 0.718 53 K HN 0.090 nan 8.250 nan 0.000 0.442 54 K N 0.872 121.279 120.400 0.010 0.000 2.057 54 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 54 K C 2.076 178.673 176.600 -0.005 0.000 1.049 54 K CA 1.239 57.532 56.287 0.011 0.000 0.931 54 K CB -0.201 32.342 32.500 0.073 0.000 0.714 54 K HN 0.033 nan 8.250 nan 0.000 0.440 55 F N 1.575 121.471 119.950 -0.090 0.000 2.069 55 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 55 F C 1.786 177.483 175.800 -0.172 0.000 1.113 55 F CA 1.544 59.496 58.000 -0.081 0.000 1.214 55 F CB -0.607 38.285 39.000 -0.181 0.000 0.978 55 F HN -0.171 nan 8.300 nan 0.000 0.474 56 V N 0.936 120.640 119.914 -0.350 0.000 2.237 56 V HA -0.310 3.809 4.120 -0.001 0.000 0.245 56 V C 2.836 178.699 176.094 -0.386 0.000 1.046 56 V CA 2.054 64.105 62.300 -0.416 0.000 1.007 56 V CB -1.797 29.922 31.823 -0.172 0.000 0.638 56 V HN 0.504 nan 8.190 nan 0.000 0.445 57 A N -0.052 122.613 122.820 -0.259 0.000 2.032 57 A HA -0.175 4.145 4.320 -0.001 0.000 0.221 57 A C 2.283 179.676 177.584 -0.318 0.000 1.165 57 A CA 2.196 54.097 52.037 -0.227 0.000 0.645 57 A CB -0.670 18.240 19.000 -0.149 0.000 0.807 57 A HN 0.647 nan 8.150 nan 0.000 0.453 58 A N -0.932 121.607 122.820 -0.467 0.000 2.119 58 A HA 0.391 4.711 4.320 -0.001 0.000 0.216 58 A C 1.763 178.853 177.584 -0.822 0.000 1.152 58 A CA 1.021 52.649 52.037 -0.682 0.000 0.708 58 A CB -1.220 17.210 19.000 -0.951 0.000 0.805 58 A HN 1.834 nan 8.150 nan 0.000 0.460 59 G N -0.433 107.939 108.800 -0.713 0.000 2.142 59 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.255 59 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.255 59 G C 0.317 174.926 174.900 -0.486 0.000 0.803 59 G CA 0.482 45.264 45.100 -0.530 0.000 1.195 59 G HN 0.420 nan 8.290 nan 0.000 0.366 60 F N 0.638 120.383 119.950 -0.342 0.000 2.333 60 F HA -0.094 4.433 4.527 -0.001 0.000 0.300 60 F C 2.690 178.402 175.800 -0.148 0.000 1.083 60 F CA 1.444 59.288 58.000 -0.259 0.000 1.395 60 F CB 0.060 38.932 39.000 -0.213 0.000 1.056 60 F HN 0.433 nan 8.300 nan 0.000 0.529 61 S N -0.254 115.454 115.700 0.013 0.000 2.406 61 S HA -0.089 4.381 4.470 -0.001 0.000 0.228 61 S C 1.929 176.526 174.600 -0.005 0.000 1.020 61 S CA 0.655 58.866 58.200 0.019 0.000 0.965 61 S CB -0.173 63.037 63.200 0.017 0.000 0.798 61 S HN 0.346 nan 8.310 nan 0.000 0.488 62 R N 0.602 121.076 120.500 -0.044 0.000 2.148 62 R HA 0.012 4.351 4.340 -0.001 0.000 0.227 62 R C 2.022 178.321 176.300 -0.003 0.000 1.103 62 R CA 0.882 56.964 56.100 -0.029 0.000 0.983 62 R CB -0.436 29.830 30.300 -0.058 0.000 0.874 62 R HN 0.246 nan 8.270 nan 0.000 0.451 63 V N 0.418 120.325 119.914 -0.013 0.000 2.358 63 V HA -0.209 3.911 4.120 -0.001 0.000 0.246 63 V C 2.072 178.171 176.094 0.009 0.000 1.047 63 V CA 2.121 64.410 62.300 -0.018 0.000 1.035 63 V CB -0.495 31.228 31.823 -0.167 0.000 0.658 63 V HN 0.362 nan 8.190 nan 0.000 0.452 64 T N -0.986 113.552 114.554 -0.027 0.000 2.746 64 T HA -0.230 4.119 4.350 -0.001 0.000 0.267 64 T C 1.901 176.595 174.700 -0.010 0.000 1.039 64 T CA 1.953 64.024 62.100 -0.049 0.000 1.142 64 T CB -0.547 68.364 68.868 0.071 0.000 0.866 64 T HN 0.518 nan 8.240 nan 0.000 0.444 65 C N 0.800 120.120 119.300 0.033 0.000 2.432 65 C HA 0.184 4.644 4.460 -0.001 0.000 0.282 65 C C 2.601 177.618 174.990 0.045 0.000 1.388 65 C CA 0.046 59.108 59.018 0.073 0.000 1.777 65 C CB -1.395 26.389 27.740 0.074 0.000 1.882 65 C HN 0.517 nan 8.230 nan 0.000 0.520 66 L N -1.199 120.018 121.223 -0.009 0.000 2.162 66 L HA -0.055 4.284 4.340 -0.001 0.000 0.205 66 L C 2.193 178.958 176.870 -0.176 0.000 1.086 66 L CA 1.523 56.317 54.840 -0.076 0.000 0.778 66 L CB -0.283 41.727 42.059 -0.082 0.000 0.928 66 L HN 0.328 nan 8.230 nan 0.000 0.446 67 Y N -1.250 118.838 120.300 -0.353 0.000 2.337 67 Y HA -0.044 4.505 4.550 -0.001 0.000 0.293 67 Y C 0.728 176.333 175.900 -0.491 0.000 1.123 67 Y CA 0.867 58.631 58.100 -0.561 0.000 1.201 67 Y CB 0.137 37.956 38.460 -1.068 0.000 1.011 67 Y HN 0.003 nan 8.280 nan 0.000 0.545 68 F N 1.146 121.186 119.950 0.151 0.000 2.530 68 F HA 0.314 4.841 4.527 -0.000 0.000 0.318 68 F C -1.796 174.060 175.800 0.093 0.000 1.356 68 F CA -2.027 56.032 58.000 0.099 0.000 1.135 68 F CB 0.726 39.769 39.000 0.071 0.000 1.315 68 F HN -0.091 nan 8.300 nan 0.000 0.549 69 P HA -0.152 nan 4.420 nan 0.000 0.223 69 P C 0.913 178.210 177.300 -0.004 0.000 1.151 69 P CA 1.143 64.255 63.100 0.020 0.000 0.787 69 P CB 0.334 31.895 31.700 -0.231 0.000 0.788 70 K N -0.239 120.180 120.400 0.033 0.000 2.417 70 K HA 0.283 4.602 4.320 -0.001 0.000 0.196 70 K C 1.049 177.716 176.600 0.113 0.000 1.023 70 K CA -0.395 55.906 56.287 0.024 0.000 1.122 70 K CB -0.270 32.254 32.500 0.040 0.000 0.850 70 K HN 0.067 nan 8.250 nan 0.000 0.521 71 A N 1.273 124.230 122.820 0.228 0.000 2.466 71 A HA 0.160 4.480 4.320 -0.001 0.000 0.238 71 A C 0.288 177.966 177.584 0.158 0.000 1.074 71 A CA -0.246 51.874 52.037 0.137 0.000 0.774 71 A CB 0.024 19.077 19.000 0.088 0.000 1.015 71 A HN 0.296 nan 8.150 nan 0.000 0.498 72 L N 1.712 122.949 121.223 0.024 0.000 2.453 72 L HA 0.050 4.390 4.340 -0.001 0.000 0.272 72 L C 0.740 177.626 176.870 0.027 0.000 1.182 72 L CA -0.504 54.348 54.840 0.021 0.000 0.858 72 L CB 0.268 42.297 42.059 -0.051 0.000 1.120 72 L HN 0.780 nan 8.230 nan 0.000 0.474 73 D N 1.320 121.767 120.400 0.078 0.000 2.149 73 D HA -0.216 4.424 4.640 -0.001 0.000 0.194 73 D C 1.210 177.476 176.300 -0.056 0.000 1.001 73 D CA 1.718 55.751 54.000 0.055 0.000 0.849 73 D CB -0.120 40.715 40.800 0.058 0.000 0.939 73 D HN 0.667 nan 8.370 nan 0.000 0.449 74 D N -0.864 119.494 120.400 -0.069 0.000 2.325 74 D HA 0.012 4.651 4.640 -0.001 0.000 0.225 74 D C 1.239 177.391 176.300 -0.247 0.000 1.096 74 D CA 0.057 53.982 54.000 -0.125 0.000 0.844 74 D CB -0.024 40.766 40.800 -0.016 0.000 0.925 74 D HN 0.165 nan 8.370 nan 0.000 0.513 75 R N -0.750 119.600 120.500 -0.251 0.000 2.435 75 R HA 0.221 4.560 4.340 -0.001 0.000 0.221 75 R C 1.595 177.736 176.300 -0.266 0.000 0.885 75 R CA -0.320 55.559 56.100 -0.368 0.000 1.018 75 R CB 0.024 30.116 30.300 -0.347 0.000 1.259 75 R HN 0.016 nan 8.270 nan 0.000 0.597 76 I N 2.680 123.130 120.570 -0.200 0.000 2.399 76 I HA -0.292 3.878 4.170 -0.001 0.000 0.254 76 I C 2.375 178.415 176.117 -0.128 0.000 1.146 76 I CA 1.738 62.925 61.300 -0.188 0.000 1.412 76 I CB -0.315 37.435 38.000 -0.416 0.000 1.076 76 I HN 0.258 nan 8.210 nan 0.000 0.432 77 H N -0.662 118.242 119.070 -0.277 0.000 2.462 77 H HA -0.134 4.422 4.556 -0.001 0.000 0.292 77 H C 2.088 177.368 175.328 -0.081 0.000 1.049 77 H CA 1.497 57.426 56.048 -0.198 0.000 1.334 77 H CB -1.411 28.192 29.762 -0.265 0.000 1.404 77 H HN 0.443 nan 8.280 nan 0.000 0.544 78 F N 1.695 121.175 119.950 -0.784 0.000 2.075 78 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 78 F C 3.174 178.782 175.800 -0.321 0.000 1.113 78 F CA 0.725 58.365 58.000 -0.600 0.000 1.218 78 F CB -0.225 38.528 39.000 -0.412 0.000 0.984 78 F HN 0.322 nan 8.300 nan 0.000 0.472 79 A N -0.537 122.284 122.820 0.002 0.000 1.908 79 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 79 A C 2.196 179.793 177.584 0.021 0.000 1.181 79 A CA 1.887 53.923 52.037 -0.002 0.000 0.627 79 A CB -1.523 17.511 19.000 0.056 0.000 0.818 79 A HN 0.533 nan 8.150 nan 0.000 0.445 80 C N -1.176 118.143 119.300 0.031 0.000 2.429 80 C HA -0.082 4.378 4.460 -0.001 0.000 0.277 80 C C 2.902 177.924 174.990 0.054 0.000 1.262 80 C CA 1.165 60.215 59.018 0.054 0.000 1.733 80 C CB -1.351 26.428 27.740 0.065 0.000 2.010 80 C HN 0.626 nan 8.230 nan 0.000 0.483 81 R N 0.333 120.877 120.500 0.073 0.000 2.070 81 R HA -0.086 4.254 4.340 -0.001 0.000 0.233 81 R C 2.254 178.596 176.300 0.070 0.000 1.137 81 R CA 1.187 57.395 56.100 0.179 0.000 0.945 81 R CB -0.631 29.738 30.300 0.114 0.000 0.845 81 R HN 0.501 nan 8.270 nan 0.000 0.430 82 L N 1.032 122.212 121.223 -0.072 0.000 1.956 82 L HA -0.254 4.085 4.340 -0.001 0.000 0.216 82 L C 2.252 179.052 176.870 -0.117 0.000 1.073 82 L CA 1.632 56.385 54.840 -0.145 0.000 0.762 82 L CB -0.332 41.569 42.059 -0.263 0.000 0.889 82 L HN 0.263 nan 8.230 nan 0.000 0.433 83 L N -0.847 120.305 121.223 -0.119 0.000 2.079 83 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 83 L C 2.490 179.281 176.870 -0.133 0.000 1.081 83 L CA 1.814 56.559 54.840 -0.158 0.000 0.752 83 L CB -0.926 41.088 42.059 -0.075 0.000 0.896 83 L HN 0.406 nan 8.230 nan 0.000 0.433 84 T N -0.828 113.639 114.554 -0.146 0.000 2.746 84 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 84 T C 1.890 176.262 174.700 -0.547 0.000 1.039 84 T CA 1.339 63.200 62.100 -0.398 0.000 1.142 84 T CB -0.198 68.344 68.868 -0.543 0.000 0.866 84 T HN 0.160 nan 8.240 nan 0.000 0.444 85 V N 1.246 120.982 119.914 -0.298 0.000 2.453 85 V HA -0.006 4.114 4.120 -0.001 0.000 0.247 85 V C 2.198 178.211 176.094 -0.136 0.000 1.048 85 V CA 1.326 63.524 62.300 -0.170 0.000 1.049 85 V CB -0.470 31.448 31.823 0.159 0.000 0.672 85 V HN 0.478 nan 8.190 nan 0.000 0.457 86 L N -1.367 119.779 121.223 -0.128 0.000 2.201 86 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 86 L C 2.321 179.089 176.870 -0.169 0.000 1.105 86 L CA 1.701 56.485 54.840 -0.094 0.000 0.775 86 L CB -0.537 41.428 42.059 -0.156 0.000 0.913 86 L HN 0.321 nan 8.230 nan 0.000 0.440 87 F N -0.370 119.385 119.950 -0.324 0.000 2.293 87 F HA -0.112 4.414 4.527 -0.000 0.000 0.297 87 F C 2.270 177.839 175.800 -0.384 0.000 1.089 87 F CA 0.603 58.357 58.000 -0.409 0.000 1.377 87 F CB 0.085 38.517 39.000 -0.946 0.000 1.051 87 F HN -0.062 nan 8.300 nan 0.000 0.511 88 L N -0.407 120.617 121.223 -0.332 0.000 2.109 88 L HA -0.195 4.145 4.340 -0.001 0.000 0.207 88 L C 2.209 179.066 176.870 -0.022 0.000 1.086 88 L CA 1.081 55.721 54.840 -0.332 0.000 0.760 88 L CB -0.480 40.983 42.059 -0.994 0.000 0.910 88 L HN 0.172 nan 8.230 nan 0.000 0.437 89 I N 0.061 120.664 120.570 0.056 0.000 2.133 89 I HA -0.320 3.849 4.170 -0.001 0.000 0.238 89 I C 2.182 178.361 176.117 0.104 0.000 1.074 89 I CA 1.681 63.101 61.300 0.199 0.000 1.342 89 I CB -0.317 37.837 38.000 0.255 0.000 1.053 89 I HN 0.262 nan 8.210 nan 0.000 0.404 90 D N 0.965 121.418 120.400 0.088 0.000 2.170 90 D HA -0.319 4.320 4.640 -0.001 0.000 0.193 90 D C 1.945 178.303 176.300 0.097 0.000 1.004 90 D CA 1.851 55.906 54.000 0.090 0.000 0.860 90 D CB -0.083 40.794 40.800 0.127 0.000 0.931 90 D HN 0.350 nan 8.370 nan 0.000 0.448 91 D N -0.241 120.219 120.400 0.100 0.000 2.117 91 D HA -0.151 4.488 4.640 -0.001 0.000 0.197 91 D C 2.257 178.528 176.300 -0.047 0.000 0.987 91 D CA 0.769 54.815 54.000 0.076 0.000 0.829 91 D CB -0.172 40.678 40.800 0.085 0.000 0.961 91 D HN 0.352 nan 8.370 nan 0.000 0.460 92 L N -0.000 121.175 121.223 -0.079 0.000 2.093 92 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 92 L C 2.625 179.415 176.870 -0.132 0.000 1.085 92 L CA 0.208 54.928 54.840 -0.201 0.000 0.755 92 L CB -0.307 41.619 42.059 -0.221 0.000 0.904 92 L HN 0.076 nan 8.230 nan 0.000 0.435 93 L N 0.462 121.637 121.223 -0.079 0.000 2.261 93 L HA -0.215 4.124 4.340 -0.001 0.000 0.216 93 L C 2.444 179.306 176.870 -0.014 0.000 1.114 93 L CA 1.652 56.453 54.840 -0.065 0.000 0.777 93 L CB -0.748 41.280 42.059 -0.051 0.000 0.910 93 L HN 0.439 nan 8.230 nan 0.000 0.440 94 E N -2.474 117.783 120.200 0.095 0.000 2.511 94 E HA -0.174 4.176 4.350 -0.001 0.000 0.196 94 E C 0.445 177.217 176.600 0.286 0.000 1.066 94 E CA 0.555 57.055 56.400 0.167 0.000 0.871 94 E CB -0.116 29.728 29.700 0.239 0.000 0.863 94 E HN 0.414 nan 8.360 nan 0.000 0.520 95 Y N 0.625 120.896 120.300 -0.049 0.000 2.720 95 Y HA 0.474 5.024 4.550 -0.001 0.000 0.277 95 Y C 0.024 175.888 175.900 -0.059 0.000 1.144 95 Y CA -0.439 57.636 58.100 -0.042 0.000 1.221 95 Y CB 0.126 38.564 38.460 -0.036 0.000 1.163 95 Y HN 0.022 nan 8.280 nan 0.000 0.537 96 M N -1.326 118.309 119.600 0.057 0.000 2.843 96 M HA 0.412 4.892 4.480 -0.001 0.000 0.273 96 M C -0.221 176.069 176.300 -0.017 0.000 1.286 96 M CA -1.014 54.290 55.300 0.006 0.000 0.807 96 M CB 2.125 34.706 32.600 -0.032 0.000 1.684 96 M HN -0.057 nan 8.290 nan 0.000 0.458 97 S N -0.577 115.138 115.700 0.025 0.000 2.646 97 S HA 0.487 4.957 4.470 -0.001 0.000 0.276 97 S C 0.380 175.033 174.600 0.088 0.000 1.222 97 S CA -0.583 57.683 58.200 0.110 0.000 1.014 97 S CB 0.499 63.785 63.200 0.143 0.000 0.991 97 S HN 0.534 nan 8.310 nan 0.000 0.533 98 F N 0.947 120.915 119.950 0.030 0.000 2.307 98 F HA -0.023 4.503 4.527 -0.001 0.000 0.301 98 F C 2.391 178.208 175.800 0.028 0.000 1.076 98 F CA 1.107 59.124 58.000 0.029 0.000 1.383 98 F CB -0.549 38.465 39.000 0.023 0.000 1.055 98 F HN 0.553 nan 8.300 nan 0.000 0.526 99 E N 0.363 120.688 120.200 0.207 0.000 2.042 99 E HA -0.093 4.257 4.350 -0.001 0.000 0.189 99 E C 2.111 178.764 176.600 0.089 0.000 0.974 99 E CA 0.858 57.332 56.400 0.123 0.000 0.806 99 E CB -0.649 29.110 29.700 0.097 0.000 0.769 99 E HN 0.457 nan 8.360 nan 0.000 0.451 100 E N 0.839 121.088 120.200 0.081 0.000 2.033 100 E HA -0.177 4.172 4.350 -0.001 0.000 0.199 100 E C 2.174 178.823 176.600 0.082 0.000 1.011 100 E CA 1.221 57.663 56.400 0.069 0.000 0.815 100 E CB -0.523 29.205 29.700 0.047 0.000 0.755 100 E HN 0.310 nan 8.360 nan 0.000 0.451 101 G N 0.965 109.793 108.800 0.046 0.000 2.649 101 G HA2 -0.424 3.536 3.960 -0.001 0.000 0.220 101 G HA3 -0.424 3.536 3.960 -0.001 0.000 0.220 101 G C 1.694 176.650 174.900 0.094 0.000 1.189 101 G CA 1.429 46.552 45.100 0.038 0.000 0.777 101 G HN 0.337 nan 8.290 nan 0.000 0.602 102 S N 0.652 116.395 115.700 0.071 0.000 2.400 102 S HA 0.031 4.500 4.470 -0.001 0.000 0.232 102 S C 2.655 177.289 174.600 0.056 0.000 1.025 102 S CA 1.675 59.912 58.200 0.061 0.000 0.993 102 S CB -0.443 62.794 63.200 0.062 0.000 0.808 102 S HN 0.678 nan 8.310 nan 0.000 0.478 103 A N 0.106 122.970 122.820 0.073 0.000 1.873 103 A HA -0.014 4.306 4.320 -0.001 0.000 0.215 103 A C 1.975 179.600 177.584 0.069 0.000 1.186 103 A CA 1.530 53.601 52.037 0.056 0.000 0.616 103 A CB -1.283 17.755 19.000 0.062 0.000 0.823 103 A HN 0.711 nan 8.150 nan 0.000 0.442 104 Y N 1.275 121.572 120.300 -0.006 0.000 2.114 104 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 104 Y C 2.314 178.214 175.900 -0.000 0.000 1.165 104 Y CA 2.326 60.423 58.100 -0.003 0.000 1.148 104 Y CB -0.245 38.216 38.460 0.002 0.000 0.972 104 Y HN 0.321 nan 8.280 nan 0.000 0.504 105 N N 0.194 118.930 118.700 0.060 0.000 2.109 105 N HA -0.150 4.589 4.740 -0.001 0.000 0.188 105 N C 1.824 177.281 175.510 -0.089 0.000 1.034 105 N CA 1.404 54.442 53.050 -0.021 0.000 0.846 105 N CB -0.542 37.981 38.487 0.060 0.000 1.010 105 N HN 0.335 nan 8.380 nan 0.000 0.425 106 E N 1.509 121.668 120.200 -0.068 0.000 2.171 106 E HA -0.178 4.172 4.350 -0.001 0.000 0.197 106 E C 1.677 178.194 176.600 -0.139 0.000 0.997 106 E CA 1.186 57.520 56.400 -0.109 0.000 0.810 106 E CB -0.129 29.527 29.700 -0.074 0.000 0.738 106 E HN 0.310 nan 8.360 nan 0.000 0.467 107 K N -0.360 119.960 120.400 -0.132 0.000 2.148 107 K HA -0.053 4.267 4.320 -0.001 0.000 0.204 107 K C 1.797 178.303 176.600 -0.155 0.000 1.050 107 K CA 0.900 57.103 56.287 -0.139 0.000 0.942 107 K CB -0.042 32.373 32.500 -0.142 0.000 0.724 107 K HN 0.214 nan 8.250 nan 0.000 0.446 108 L N 0.750 121.865 121.223 -0.180 0.000 2.492 108 L HA 0.024 4.363 4.340 -0.001 0.000 0.223 108 L C 1.924 178.729 176.870 -0.107 0.000 1.132 108 L CA 0.093 54.856 54.840 -0.128 0.000 0.850 108 L CB -0.014 41.969 42.059 -0.127 0.000 0.966 108 L HN 0.165 nan 8.230 nan 0.000 0.454 109 I N 0.296 120.738 120.570 -0.214 0.000 2.286 109 I HA -0.140 4.029 4.170 -0.001 0.000 0.245 109 I C -0.362 175.527 176.117 -0.380 0.000 1.104 109 I CA 1.079 62.111 61.300 -0.446 0.000 1.397 109 I CB -1.170 36.367 38.000 -0.773 0.000 1.072 109 I HN 0.181 nan 8.210 nan 0.000 0.417 110 P HA -0.125 nan 4.420 nan 0.000 0.217 110 P C 1.879 179.137 177.300 -0.071 0.000 1.150 110 P CA 1.472 64.473 63.100 -0.164 0.000 0.832 110 P CB 0.024 31.650 31.700 -0.123 0.000 0.787 111 I N -1.013 119.539 120.570 -0.030 0.000 2.286 111 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 111 I C 2.056 178.235 176.117 0.103 0.000 1.115 111 I CA 1.455 62.811 61.300 0.095 0.000 1.392 111 I CB -0.619 37.440 38.000 0.099 0.000 1.065 111 I HN -0.043 nan 8.210 nan 0.000 0.418 112 S N 0.526 116.208 115.700 -0.029 0.000 2.382 112 S HA -0.135 4.334 4.470 -0.001 0.000 0.228 112 S C 1.997 176.397 174.600 -0.334 0.000 1.027 112 S CA 1.150 59.188 58.200 -0.270 0.000 0.991 112 S CB -0.238 62.694 63.200 -0.446 0.000 0.823 112 S HN 0.413 nan 8.310 nan 0.000 0.469 113 R N 0.212 120.619 120.500 -0.156 0.000 2.148 113 R HA 0.070 4.410 4.340 -0.001 0.000 0.223 113 R C 1.916 178.185 176.300 -0.052 0.000 1.088 113 R CA 0.781 56.815 56.100 -0.110 0.000 0.985 113 R CB -0.221 30.040 30.300 -0.066 0.000 0.880 113 R HN 0.528 nan 8.270 nan 0.000 0.451 114 G N 0.658 109.468 108.800 0.017 0.000 2.232 114 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.226 114 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.226 114 G C 0.492 175.482 174.900 0.149 0.000 0.996 114 G CA 0.294 45.456 45.100 0.104 0.000 0.626 114 G HN 0.279 nan 8.290 nan 0.000 0.509 115 D N 0.082 120.519 120.400 0.061 0.000 2.265 115 D HA 0.093 4.732 4.640 -0.001 0.000 0.208 115 D C 1.089 177.411 176.300 0.036 0.000 0.977 115 D CA 1.467 55.487 54.000 0.034 0.000 0.871 115 D CB 0.205 40.999 40.800 -0.009 0.000 0.925 115 D HN 0.422 nan 8.370 nan 0.000 0.485 116 V N 1.688 121.634 119.914 0.053 0.000 2.443 116 V HA 0.213 4.332 4.120 -0.001 0.000 0.293 116 V C 0.186 176.279 176.094 -0.003 0.000 1.021 116 V CA -0.771 61.536 62.300 0.012 0.000 0.848 116 V CB 2.081 33.892 31.823 -0.019 0.000 0.998 116 V HN -0.065 nan 8.190 nan 0.000 0.424 117 L N 7.489 128.647 121.223 -0.109 0.000 2.461 117 L HA 0.282 4.622 4.340 -0.001 0.000 0.272 117 L C -1.614 175.060 176.870 -0.328 0.000 1.197 117 L CA -1.282 53.339 54.840 -0.364 0.000 0.836 117 L CB 0.579 42.475 42.059 -0.272 0.000 1.105 117 L HN 0.432 nan 8.230 nan 0.000 0.477 118 P HA -0.048 nan 4.420 nan 0.000 0.269 118 P C -1.018 176.226 177.300 -0.092 0.000 1.215 118 P CA -0.231 62.764 63.100 -0.174 0.000 0.780 118 P CB 0.616 32.269 31.700 -0.078 0.000 0.898 119 D N 2.271 122.659 120.400 -0.019 0.000 2.479 119 D HA 0.085 4.724 4.640 -0.001 0.000 0.218 119 D C 0.815 177.142 176.300 0.045 0.000 1.131 119 D CA -0.560 53.432 54.000 -0.014 0.000 0.916 119 D CB 0.067 40.859 40.800 -0.014 0.000 1.022 119 D HN 0.001 nan 8.370 nan 0.000 0.515 120 R N 1.385 121.880 120.500 -0.009 0.000 2.447 120 R HA -0.078 4.262 4.340 -0.001 0.000 0.215 120 R C 1.650 177.961 176.300 0.018 0.000 1.130 120 R CA 0.469 56.532 56.100 -0.061 0.000 1.075 120 R CB -0.378 29.775 30.300 -0.246 0.000 0.824 120 R HN 0.237 nan 8.270 nan 0.000 0.484 121 S N -0.862 114.870 115.700 0.052 0.000 2.503 121 S HA 0.177 4.647 4.470 -0.001 0.000 0.215 121 S C 0.365 175.003 174.600 0.063 0.000 1.003 121 S CA -0.089 58.135 58.200 0.039 0.000 0.910 121 S CB 0.396 63.598 63.200 0.002 0.000 0.790 121 S HN 0.046 nan 8.310 nan 0.000 0.514 122 I N 2.881 123.507 120.570 0.093 0.000 2.371 122 I HA 0.374 4.544 4.170 -0.001 0.000 0.282 122 I C -2.013 174.100 176.117 -0.006 0.000 1.031 122 I CA -2.481 58.827 61.300 0.013 0.000 1.180 122 I CB 0.906 38.895 38.000 -0.019 0.000 1.336 122 I HN -0.040 nan 8.210 nan 0.000 0.467 123 P HA -0.211 nan 4.420 nan 0.000 0.214 123 P C 1.982 178.934 177.300 -0.579 0.000 1.169 123 P CA 1.233 64.027 63.100 -0.509 0.000 0.908 123 P CB 0.532 31.992 31.700 -0.400 0.000 0.791 124 V N -0.079 119.599 119.914 -0.393 0.000 2.370 124 V HA -0.327 3.792 4.120 -0.001 0.000 0.252 124 V C 2.168 178.225 176.094 -0.061 0.000 1.068 124 V CA 2.093 64.321 62.300 -0.120 0.000 1.061 124 V CB -0.909 30.873 31.823 -0.067 0.000 0.656 124 V HN 0.135 nan 8.190 nan 0.000 0.455 125 E N -0.823 119.320 120.200 -0.094 0.000 2.031 125 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 125 E C 2.056 178.712 176.600 0.093 0.000 0.994 125 E CA 1.944 58.341 56.400 -0.004 0.000 0.800 125 E CB -0.330 29.373 29.700 0.005 0.000 0.752 125 E HN 1.001 nan 8.360 nan 0.000 0.447 126 Y N -0.758 119.590 120.300 0.079 0.000 2.544 126 Y HA 0.151 4.701 4.550 -0.001 0.000 0.286 126 Y C 1.672 177.689 175.900 0.195 0.000 1.141 126 Y CA 0.229 58.411 58.100 0.136 0.000 1.299 126 Y CB -0.296 38.206 38.460 0.070 0.000 1.030 126 Y HN -0.046 nan 8.280 nan 0.000 0.543 127 I N 0.120 120.556 120.570 -0.224 0.000 2.406 127 I HA -0.194 3.976 4.170 -0.001 0.000 0.249 127 I C 1.970 178.164 176.117 0.128 0.000 1.122 127 I CA 0.639 61.912 61.300 -0.045 0.000 1.431 127 I CB -0.161 37.811 38.000 -0.047 0.000 1.087 127 I HN 0.223 nan 8.210 nan 0.000 0.424 128 I N 0.117 120.794 120.570 0.178 0.000 2.252 128 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 128 I C 2.564 178.882 176.117 0.336 0.000 1.102 128 I CA 1.758 63.222 61.300 0.272 0.000 1.385 128 I CB -1.259 36.895 38.000 0.257 0.000 1.064 128 I HN 0.249 nan 8.210 nan 0.000 0.414 129 Y N 2.456 122.864 120.300 0.181 0.000 2.089 129 Y HA -0.281 4.269 4.550 -0.001 0.000 0.282 129 Y C 2.366 178.368 175.900 0.171 0.000 1.139 129 Y CA 1.962 60.167 58.100 0.175 0.000 1.123 129 Y CB -0.309 38.236 38.460 0.142 0.000 0.980 129 Y HN 0.164 nan 8.280 nan 0.000 0.493 130 D N 0.400 120.958 120.400 0.264 0.000 2.123 130 D HA -0.212 4.428 4.640 -0.001 0.000 0.196 130 D C 2.362 178.650 176.300 -0.021 0.000 0.992 130 D CA 1.341 55.413 54.000 0.121 0.000 0.833 130 D CB -0.592 40.354 40.800 0.244 0.000 0.954 130 D HN 0.364 nan 8.370 nan 0.000 0.455 131 L N -0.431 120.773 121.223 -0.032 0.000 1.994 131 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 131 L C 2.065 178.750 176.870 -0.307 0.000 1.071 131 L CA 1.725 56.456 54.840 -0.183 0.000 0.745 131 L CB -1.213 40.717 42.059 -0.216 0.000 0.892 131 L HN 0.162 nan 8.230 nan 0.000 0.431 132 W N 0.781 121.957 121.300 -0.207 0.000 2.358 132 W HA -0.172 4.487 4.660 -0.001 0.000 0.303 132 W C 2.655 179.000 176.519 -0.290 0.000 1.208 132 W CA 1.071 58.258 57.345 -0.264 0.000 1.274 132 W CB -0.088 29.253 29.460 -0.198 0.000 1.138 132 W HN 0.227 nan 8.180 nan 0.000 0.515 133 E N -0.241 119.887 120.200 -0.121 0.000 2.110 133 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 133 E C 2.061 178.593 176.600 -0.114 0.000 0.988 133 E CA 1.566 57.856 56.400 -0.183 0.000 0.804 133 E CB -0.611 28.878 29.700 -0.352 0.000 0.745 133 E HN 0.206 nan 8.360 nan 0.000 0.458 134 S N 0.649 116.274 115.700 -0.125 0.000 2.402 134 S HA -0.041 4.429 4.470 -0.001 0.000 0.229 134 S C 1.982 176.464 174.600 -0.197 0.000 1.021 134 S CA 0.789 58.950 58.200 -0.066 0.000 0.974 134 S CB -0.081 63.132 63.200 0.022 0.000 0.800 134 S HN 0.232 nan 8.310 nan 0.000 0.484 135 M N 0.745 120.048 119.600 -0.496 0.000 2.229 135 M HA -0.025 4.454 4.480 -0.001 0.000 0.264 135 M C 2.230 178.386 176.300 -0.240 0.000 1.063 135 M CA 1.151 55.997 55.300 -0.756 0.000 1.114 135 M CB -0.240 31.757 32.600 -1.005 0.000 1.387 135 M HN 0.182 nan 8.290 nan 0.000 0.420 136 R N 0.104 120.536 120.500 -0.114 0.000 2.090 136 R HA 0.005 4.344 4.340 -0.001 0.000 0.228 136 R C 2.383 178.705 176.300 0.036 0.000 1.110 136 R CA 1.263 57.360 56.100 -0.005 0.000 0.973 136 R CB -0.552 29.749 30.300 0.002 0.000 0.869 136 R HN 0.332 nan 8.270 nan 0.000 0.440 137 A N 1.314 124.154 122.820 0.033 0.000 1.892 137 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 137 A C 2.087 179.736 177.584 0.108 0.000 1.188 137 A CA 1.679 53.756 52.037 0.065 0.000 0.631 137 A CB -0.828 18.218 19.000 0.077 0.000 0.822 137 A HN 0.363 nan 8.150 nan 0.000 0.447 138 H N -0.853 118.271 119.070 0.090 0.000 2.276 138 H HA -0.059 4.496 4.556 -0.001 0.000 0.301 138 H C -0.393 174.995 175.328 0.100 0.000 1.073 138 H CA 1.759 57.896 56.048 0.149 0.000 1.311 138 H CB 0.150 30.115 29.762 0.338 0.000 1.379 138 H HN 0.420 nan 8.280 nan 0.000 0.494 139 D N -0.439 120.154 120.400 0.322 0.000 2.381 139 D HA 0.084 4.723 4.640 -0.001 0.000 0.245 139 D C 1.064 177.469 176.300 0.175 0.000 1.297 139 D CA -0.337 53.800 54.000 0.229 0.000 0.931 139 D CB 0.689 41.661 40.800 0.286 0.000 1.334 139 D HN 0.080 nan 8.370 nan 0.000 0.535 140 R N 2.495 123.054 120.500 0.098 0.000 2.112 140 R HA -0.207 4.132 4.340 -0.001 0.000 0.242 140 R C 1.676 178.015 176.300 0.065 0.000 1.137 140 R CA 2.578 58.716 56.100 0.064 0.000 0.944 140 R CB -0.327 29.997 30.300 0.039 0.000 0.857 140 R HN 0.528 nan 8.270 nan 0.000 0.435 141 E N -0.518 119.719 120.200 0.063 0.000 2.033 141 E HA -0.244 4.105 4.350 -0.001 0.000 0.199 141 E C 2.000 178.642 176.600 0.070 0.000 1.011 141 E CA 2.157 58.588 56.400 0.051 0.000 0.815 141 E CB -0.167 29.557 29.700 0.040 0.000 0.755 141 E HN 0.434 nan 8.360 nan 0.000 0.451 142 M N -0.110 119.566 119.600 0.127 0.000 2.175 142 M HA -0.087 4.392 4.480 -0.001 0.000 0.264 142 M C 2.385 178.780 176.300 0.159 0.000 1.063 142 M CA 1.222 56.637 55.300 0.192 0.000 1.119 142 M CB -0.073 32.709 32.600 0.304 0.000 1.377 142 M HN 0.231 nan 8.290 nan 0.000 0.415 143 A N 0.157 123.046 122.820 0.115 0.000 2.070 143 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 143 A C 1.686 179.298 177.584 0.046 0.000 1.159 143 A CA 1.661 53.627 52.037 -0.119 0.000 0.656 143 A CB -0.543 18.397 19.000 -0.100 0.000 0.800 143 A HN 0.406 nan 8.150 nan 0.000 0.453 144 D N -0.843 119.573 120.400 0.028 0.000 2.213 144 D HA -0.078 4.562 4.640 -0.001 0.000 0.205 144 D C 1.829 178.100 176.300 -0.049 0.000 0.961 144 D CA 0.620 54.611 54.000 -0.016 0.000 0.853 144 D CB -0.135 40.659 40.800 -0.010 0.000 0.967 144 D HN 0.375 nan 8.370 nan 0.000 0.496 145 E N 1.190 121.376 120.200 -0.022 0.000 2.150 145 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 145 E C 2.170 178.732 176.600 -0.065 0.000 0.985 145 E CA 0.414 56.794 56.400 -0.033 0.000 0.814 145 E CB 0.071 29.770 29.700 -0.002 0.000 0.752 145 E HN 0.477 nan 8.360 nan 0.000 0.466 146 I N -2.340 118.186 120.570 -0.073 0.000 3.684 146 I HA 0.024 4.194 4.170 -0.001 0.000 0.304 146 I C 1.934 177.965 176.117 -0.143 0.000 1.278 146 I CA 0.006 61.249 61.300 -0.095 0.000 1.272 146 I CB -0.200 37.715 38.000 -0.141 0.000 1.029 146 I HN -0.090 nan 8.210 nan 0.000 0.458 147 L N 1.264 122.326 121.223 -0.269 0.000 1.989 147 L HA -0.193 4.146 4.340 -0.001 0.000 0.211 147 L C 2.654 179.011 176.870 -0.855 0.000 1.071 147 L CA 1.805 56.177 54.840 -0.779 0.000 0.749 147 L CB -0.549 41.079 42.059 -0.718 0.000 0.890 147 L HN 0.244 nan 8.230 nan 0.000 0.431 148 E N -0.138 119.835 120.200 -0.379 0.000 2.033 148 E HA -0.218 4.131 4.350 -0.001 0.000 0.199 148 E C -0.403 176.120 176.600 -0.128 0.000 1.011 148 E CA 1.575 57.878 56.400 -0.161 0.000 0.815 148 E CB -1.629 28.039 29.700 -0.054 0.000 0.755 148 E HN 0.367 nan 8.360 nan 0.000 0.451 149 P HA -0.186 nan 4.420 nan 0.000 0.216 149 P C 1.301 178.585 177.300 -0.026 0.000 1.153 149 P CA 1.136 64.207 63.100 -0.048 0.000 0.858 149 P CB 0.065 31.728 31.700 -0.061 0.000 0.789 150 V N -1.607 118.226 119.914 -0.135 0.000 2.343 150 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 150 V C 2.097 178.253 176.094 0.103 0.000 1.051 150 V CA 1.794 64.063 62.300 -0.051 0.000 1.036 150 V CB -1.304 30.463 31.823 -0.093 0.000 0.654 150 V HN -0.018 nan 8.190 nan 0.000 0.451 151 F N -0.604 119.367 119.950 0.035 0.000 2.163 151 F HA -0.013 4.513 4.527 -0.001 0.000 0.297 151 F C 2.168 177.987 175.800 0.033 0.000 1.094 151 F CA 0.515 58.518 58.000 0.006 0.000 1.290 151 F CB -1.166 37.800 39.000 -0.057 0.000 1.017 151 F HN 0.017 nan 8.300 nan 0.000 0.483 152 L N -1.086 120.266 121.223 0.216 0.000 2.081 152 L HA -0.288 4.052 4.340 -0.001 0.000 0.212 152 L C 2.467 179.425 176.870 0.147 0.000 1.080 152 L CA 1.450 56.375 54.840 0.142 0.000 0.754 152 L CB -0.417 41.703 42.059 0.102 0.000 0.893 152 L HN 0.148 nan 8.230 nan 0.000 0.433 153 F N -0.178 119.796 119.950 0.039 0.000 2.206 153 F HA -0.166 4.361 4.527 -0.001 0.000 0.298 153 F C 2.188 178.014 175.800 0.044 0.000 1.090 153 F CA 1.377 59.390 58.000 0.022 0.000 1.323 153 F CB -0.067 38.926 39.000 -0.012 0.000 1.028 153 F HN -0.011 nan 8.300 nan 0.000 0.492 154 M N -0.395 119.231 119.600 0.043 0.000 2.288 154 M HA -0.011 4.468 4.480 -0.001 0.000 0.266 154 M C 1.156 177.424 176.300 -0.053 0.000 1.072 154 M CA 1.102 56.382 55.300 -0.033 0.000 1.132 154 M CB -0.155 32.527 32.600 0.137 0.000 1.386 154 M HN -0.177 nan 8.290 nan 0.000 0.432 155 R N 0.421 120.926 120.500 0.008 0.000 3.907 155 R HA 0.206 4.546 4.340 -0.001 0.000 0.241 155 R C 0.638 176.929 176.300 -0.015 0.000 1.784 155 R CA 0.114 56.216 56.100 0.004 0.000 1.509 155 R CB -0.114 30.204 30.300 0.031 0.000 1.275 155 R HN 0.304 nan 8.270 nan 0.000 0.642 156 A N -0.089 122.682 122.820 -0.081 0.000 2.189 156 A HA -0.064 4.256 4.320 -0.001 0.000 0.177 156 A C 1.341 178.857 177.584 -0.114 0.000 1.745 156 A CA -0.409 51.582 52.037 -0.077 0.000 1.284 156 A CB 0.270 19.217 19.000 -0.089 0.000 1.508 156 A HN 0.382 nan 8.150 nan 0.000 0.440 157 Q N 0.831 120.493 119.800 -0.229 0.000 2.431 157 Q HA 0.039 4.379 4.340 -0.001 0.000 0.210 157 Q C 1.003 176.940 176.000 -0.105 0.000 0.958 157 Q CA 1.418 57.100 55.803 -0.201 0.000 0.957 157 Q CB -0.478 28.073 28.738 -0.312 0.000 1.007 157 Q HN 0.572 nan 8.270 nan 0.000 0.511 158 T N -4.938 109.593 114.554 -0.037 0.000 3.010 158 T HA 0.088 4.437 4.350 -0.001 0.000 0.252 158 T C 0.161 174.970 174.700 0.183 0.000 0.963 158 T CA -0.163 61.954 62.100 0.029 0.000 0.952 158 T CB -0.063 68.823 68.868 0.030 0.000 1.182 158 T HN 0.037 nan 8.240 nan 0.000 0.495 159 D N 2.922 123.397 120.400 0.124 0.000 2.472 159 D HA 0.209 4.848 4.640 -0.001 0.000 0.237 159 D C 0.611 177.024 176.300 0.188 0.000 1.141 159 D CA 0.025 54.106 54.000 0.135 0.000 0.875 159 D CB 0.655 41.505 40.800 0.083 0.000 1.192 159 D HN 0.528 nan 8.370 nan 0.000 0.450 160 R N 0.218 120.790 120.500 0.119 0.000 2.490 160 R HA 0.341 4.680 4.340 -0.001 0.000 0.278 160 R C -0.410 175.916 176.300 0.043 0.000 1.069 160 R CA -0.748 55.380 56.100 0.046 0.000 1.080 160 R CB 0.111 30.367 30.300 -0.073 0.000 1.030 160 R HN 0.349 nan 8.270 nan 0.000 0.491 161 T N 0.551 115.125 114.554 0.034 0.000 2.727 161 T HA 0.090 4.439 4.350 -0.001 0.000 0.295 161 T C 0.452 175.143 174.700 -0.015 0.000 0.915 161 T CA -0.911 61.202 62.100 0.021 0.000 1.066 161 T CB 0.688 69.575 68.868 0.031 0.000 0.891 161 T HN 0.536 nan 8.240 nan 0.000 0.516 162 R N 3.185 123.676 120.500 -0.016 0.000 2.853 162 R HA 0.276 4.615 4.340 -0.001 0.000 0.238 162 R C 1.478 177.758 176.300 -0.034 0.000 1.538 162 R CA 0.384 56.471 56.100 -0.022 0.000 1.166 162 R CB -1.165 29.129 30.300 -0.010 0.000 1.201 162 R HN 0.954 nan 8.270 nan 0.000 0.606 163 A N 3.862 126.662 122.820 -0.032 0.000 2.734 163 A HA -0.308 4.011 4.320 -0.001 0.000 0.298 163 A C 0.595 178.158 177.584 -0.034 0.000 0.959 163 A CA 1.909 53.928 52.037 -0.030 0.000 1.202 163 A CB -0.667 18.319 19.000 -0.024 0.000 0.561 163 A HN 0.964 nan 8.150 nan 0.000 0.437 164 R N -2.733 117.753 120.500 -0.023 0.000 1.113 164 R HA -0.114 4.226 4.340 -0.001 0.000 0.421 164 R C -2.710 173.580 176.300 -0.016 0.000 1.359 164 R CA 0.411 56.500 56.100 -0.019 0.000 1.299 164 R CB -1.682 28.605 30.300 -0.022 0.000 3.643 164 R HN 0.560 nan 8.270 nan 0.000 0.496 165 P HA 0.108 nan 4.420 nan 0.000 0.269 165 P C -0.685 176.618 177.300 0.006 0.000 1.217 165 P CA 0.242 63.341 63.100 -0.000 0.000 0.783 165 P CB 0.412 32.115 31.700 0.004 0.000 0.898 166 M N 1.184 120.793 119.600 0.015 0.000 2.265 166 M HA 0.485 4.965 4.480 -0.001 0.000 0.262 166 M C -0.399 175.930 176.300 0.048 0.000 1.026 166 M CA -0.039 55.285 55.300 0.039 0.000 0.987 166 M CB 1.590 34.222 32.600 0.054 0.000 1.937 166 M HN 0.405 nan 8.290 nan 0.000 0.481 167 G N 2.000 110.838 108.800 0.062 0.000 2.531 167 G HA2 0.454 4.414 3.960 -0.001 0.000 0.313 167 G HA3 0.454 4.414 3.960 -0.001 0.000 0.313 167 G C 0.269 175.230 174.900 0.102 0.000 1.238 167 G CA -0.742 44.393 45.100 0.058 0.000 0.994 167 G HN 0.804 nan 8.290 nan 0.000 0.493 168 L N 0.867 122.143 121.223 0.088 0.000 1.990 168 L HA 0.002 4.341 4.340 -0.001 0.000 0.213 168 L C 2.840 179.824 176.870 0.190 0.000 1.072 168 L CA 3.043 57.965 54.840 0.137 0.000 0.755 168 L CB -0.921 41.197 42.059 0.097 0.000 0.889 168 L HN 0.625 nan 8.230 nan 0.000 0.432 169 G N -1.268 107.614 108.800 0.138 0.000 2.491 169 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 169 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 169 G C 1.521 176.501 174.900 0.133 0.000 1.180 169 G CA 0.743 45.921 45.100 0.129 0.000 0.774 169 G HN 0.616 nan 8.290 nan 0.000 0.562 170 G N -0.428 108.448 108.800 0.127 0.000 2.422 170 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 170 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 170 G C 1.664 176.664 174.900 0.168 0.000 1.146 170 G CA 1.134 46.308 45.100 0.123 0.000 0.769 170 G HN 0.487 nan 8.290 nan 0.000 0.547 171 Y N 1.082 121.432 120.300 0.083 0.000 2.200 171 Y HA -0.002 4.548 4.550 -0.000 0.000 0.290 171 Y C 2.542 178.532 175.900 0.150 0.000 1.137 171 Y CA 1.264 59.431 58.100 0.111 0.000 1.163 171 Y CB -0.125 38.382 38.460 0.078 0.000 0.988 171 Y HN 0.102 nan 8.280 nan 0.000 0.518 172 L N 0.057 121.386 121.223 0.176 0.000 2.056 172 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 172 L C 2.640 179.481 176.870 -0.048 0.000 1.078 172 L CA 1.641 56.512 54.840 0.051 0.000 0.749 172 L CB -0.720 41.429 42.059 0.150 0.000 0.901 172 L HN 0.263 nan 8.230 nan 0.000 0.433 173 E N 0.351 120.562 120.200 0.019 0.000 2.058 173 E HA -0.299 4.051 4.350 -0.001 0.000 0.194 173 E C 2.164 178.755 176.600 -0.015 0.000 0.997 173 E CA 1.773 58.176 56.400 0.005 0.000 0.801 173 E CB -0.329 29.400 29.700 0.048 0.000 0.746 173 E HN 0.510 nan 8.360 nan 0.000 0.450 174 Y N 1.097 121.331 120.300 -0.109 0.000 2.207 174 Y HA -0.171 4.378 4.550 -0.001 0.000 0.287 174 Y C 2.175 177.971 175.900 -0.173 0.000 1.156 174 Y CA 1.719 59.745 58.100 -0.123 0.000 1.182 174 Y CB 0.056 38.444 38.460 -0.120 0.000 0.979 174 Y HN -0.053 nan 8.280 nan 0.000 0.521 175 R N 0.882 121.221 120.500 -0.268 0.000 2.189 175 R HA -0.080 4.260 4.340 -0.001 0.000 0.218 175 R C 1.849 178.002 176.300 -0.245 0.000 1.074 175 R CA 1.208 57.118 56.100 -0.315 0.000 0.991 175 R CB -0.499 29.617 30.300 -0.307 0.000 0.883 175 R HN 0.593 nan 8.270 nan 0.000 0.457 176 E N 0.211 120.286 120.200 -0.208 0.000 2.333 176 E HA -0.147 4.203 4.350 -0.001 0.000 0.198 176 E C 0.969 177.482 176.600 -0.145 0.000 1.007 176 E CA 0.852 57.154 56.400 -0.163 0.000 0.845 176 E CB 0.068 29.690 29.700 -0.130 0.000 0.766 176 E HN 0.219 nan 8.360 nan 0.000 0.507 177 R N 0.515 120.892 120.500 -0.205 0.000 2.543 177 R HA 0.089 4.429 4.340 -0.001 0.000 0.323 177 R C -0.334 175.833 176.300 -0.221 0.000 1.002 177 R CA -0.242 55.747 56.100 -0.186 0.000 1.106 177 R CB 0.348 30.535 30.300 -0.188 0.000 1.280 177 R HN -0.009 nan 8.270 nan 0.000 0.549 178 D N 0.793 121.046 120.400 -0.245 0.000 2.658 178 D HA -0.095 4.545 4.640 -0.001 0.000 0.230 178 D C 1.531 177.791 176.300 -0.066 0.000 1.118 178 D CA 0.220 54.108 54.000 -0.187 0.000 0.848 178 D CB 1.178 41.917 40.800 -0.102 0.000 1.160 178 D HN 0.023 nan 8.370 nan 0.000 0.497 179 V N 2.090 121.997 119.914 -0.011 0.000 3.041 179 V HA 0.110 4.230 4.120 -0.001 0.000 0.260 179 V C 1.914 178.105 176.094 0.162 0.000 1.105 179 V CA 1.423 63.767 62.300 0.075 0.000 1.125 179 V CB -0.627 31.262 31.823 0.109 0.000 0.730 179 V HN 0.581 nan 8.190 nan 0.000 0.479 180 G N 0.493 109.413 108.800 0.200 0.000 2.394 180 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.215 180 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.215 180 G C 1.585 176.456 174.900 -0.048 0.000 1.165 180 G CA 0.559 45.737 45.100 0.129 0.000 0.784 180 G HN 0.433 nan 8.290 nan 0.000 0.535 181 K N 0.861 121.263 120.400 0.004 0.000 2.097 181 K HA 0.001 4.321 4.320 -0.001 0.000 0.205 181 K C 2.311 178.913 176.600 0.004 0.000 1.050 181 K CA 0.708 56.996 56.287 0.002 0.000 0.938 181 K CB -0.262 32.247 32.500 0.016 0.000 0.718 181 K HN 0.256 nan 8.250 nan 0.000 0.442 182 E N 0.950 121.152 120.200 0.003 0.000 2.072 182 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 182 E C 2.039 178.635 176.600 -0.007 0.000 0.985 182 E CA 0.549 56.958 56.400 0.014 0.000 0.801 182 E CB -0.425 29.282 29.700 0.012 0.000 0.750 182 E HN 0.139 nan 8.360 nan 0.000 0.452 183 L N 0.683 121.871 121.223 -0.057 0.000 2.083 183 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 183 L C 2.117 178.922 176.870 -0.108 0.000 1.083 183 L CA 1.285 56.049 54.840 -0.126 0.000 0.752 183 L CB -0.578 41.305 42.059 -0.294 0.000 0.899 183 L HN 0.041 nan 8.230 nan 0.000 0.433 184 L N 0.035 121.210 121.223 -0.080 0.000 2.017 184 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 184 L C 2.651 179.618 176.870 0.162 0.000 1.073 184 L CA 2.066 56.943 54.840 0.062 0.000 0.745 184 L CB -1.499 40.571 42.059 0.018 0.000 0.894 184 L HN 0.384 nan 8.230 nan 0.000 0.432 185 A N -1.316 121.577 122.820 0.120 0.000 1.969 185 A HA -0.027 4.293 4.320 -0.001 0.000 0.218 185 A C 2.397 180.073 177.584 0.153 0.000 1.169 185 A CA 1.483 53.628 52.037 0.179 0.000 0.635 185 A CB -0.694 18.430 19.000 0.206 0.000 0.810 185 A HN 0.409 nan 8.150 nan 0.000 0.445 186 A N -0.645 122.208 122.820 0.055 0.000 1.930 186 A HA 0.114 4.434 4.320 -0.001 0.000 0.215 186 A C 2.005 179.563 177.584 -0.043 0.000 1.176 186 A CA 1.431 53.471 52.037 0.007 0.000 0.632 186 A CB -0.462 18.522 19.000 -0.026 0.000 0.819 186 A HN 0.623 nan 8.150 nan 0.000 0.445 187 L N -0.608 120.547 121.223 -0.112 0.000 2.201 187 L HA -0.024 4.315 4.340 -0.001 0.000 0.212 187 L C 2.247 178.853 176.870 -0.441 0.000 1.105 187 L CA 2.099 56.799 54.840 -0.233 0.000 0.775 187 L CB -0.558 41.354 42.059 -0.245 0.000 0.913 187 L HN 0.530 nan 8.230 nan 0.000 0.440 188 M N -1.096 118.233 119.600 -0.450 0.000 2.132 188 M HA -0.195 4.284 4.480 -0.001 0.000 0.263 188 M C 2.336 178.535 176.300 -0.168 0.000 1.065 188 M CA 1.519 56.518 55.300 -0.501 0.000 1.122 188 M CB -0.107 32.469 32.600 -0.041 0.000 1.365 188 M HN 0.218 nan 8.290 nan 0.000 0.411 189 R N -0.484 120.008 120.500 -0.013 0.000 2.070 189 R HA -0.166 4.174 4.340 -0.001 0.000 0.233 189 R C 2.138 178.421 176.300 -0.028 0.000 1.137 189 R CA 1.956 58.066 56.100 0.017 0.000 0.945 189 R CB -0.987 29.319 30.300 0.010 0.000 0.845 189 R HN 0.405 nan 8.270 nan 0.000 0.430 190 F N 1.955 121.823 119.950 -0.136 0.000 2.120 190 F HA -0.250 4.277 4.527 -0.001 0.000 0.300 190 F C 2.156 177.875 175.800 -0.137 0.000 1.095 190 F CA 1.719 59.640 58.000 -0.133 0.000 1.249 190 F CB -0.207 38.690 39.000 -0.171 0.000 0.995 190 F HN -0.124 nan 8.300 nan 0.000 0.480 191 S N 0.118 115.697 115.700 -0.203 0.000 2.402 191 S HA -0.119 4.351 4.470 -0.001 0.000 0.229 191 S C 1.679 176.142 174.600 -0.229 0.000 1.021 191 S CA 1.463 59.501 58.200 -0.269 0.000 0.974 191 S CB -0.293 62.731 63.200 -0.294 0.000 0.800 191 S HN 0.424 nan 8.310 nan 0.000 0.484 192 M N 0.459 119.962 119.600 -0.161 0.000 2.453 192 M HA 0.236 4.715 4.480 -0.001 0.000 0.239 192 M C 1.175 177.420 176.300 -0.093 0.000 1.151 192 M CA -0.021 55.231 55.300 -0.079 0.000 0.989 192 M CB 0.345 32.943 32.600 -0.003 0.000 1.548 192 M HN 0.359 nan 8.290 nan 0.000 0.479 193 G N 1.850 110.544 108.800 -0.178 0.000 2.296 193 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.282 193 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.282 193 G C -0.044 174.811 174.900 -0.075 0.000 1.014 193 G CA 0.087 45.099 45.100 -0.147 0.000 0.812 193 G HN 0.457 nan 8.290 nan 0.000 0.508 194 L N -0.321 120.868 121.223 -0.057 0.000 2.331 194 L HA 0.401 4.740 4.340 -0.001 0.000 0.278 194 L C 0.607 177.451 176.870 -0.043 0.000 1.106 194 L CA -0.085 54.736 54.840 -0.031 0.000 0.824 194 L CB 1.003 43.061 42.059 -0.001 0.000 1.142 194 L HN 0.081 nan 8.230 nan 0.000 0.443 195 K N 5.430 125.805 120.400 -0.041 0.000 2.575 195 K HA 0.428 4.748 4.320 -0.001 0.000 0.236 195 K C -1.313 175.253 176.600 -0.056 0.000 0.976 195 K CA -0.755 55.507 56.287 -0.042 0.000 0.985 195 K CB 1.425 33.910 32.500 -0.025 0.000 1.198 195 K HN 0.294 nan 8.250 nan 0.000 0.464 196 L N 1.999 123.168 121.223 -0.090 0.000 2.357 196 L HA 0.322 4.662 4.340 -0.001 0.000 0.273 196 L C 1.185 178.008 176.870 -0.080 0.000 1.080 196 L CA -0.185 54.593 54.840 -0.104 0.000 0.803 196 L CB 1.103 43.049 42.059 -0.189 0.000 1.174 196 L HN 0.627 nan 8.230 nan 0.000 0.443 197 S N 3.320 118.982 115.700 -0.062 0.000 2.617 197 S HA 0.305 4.775 4.470 -0.001 0.000 0.259 197 S C -1.507 173.063 174.600 -0.050 0.000 1.301 197 S CA -0.791 57.382 58.200 -0.046 0.000 0.984 197 S CB 0.436 63.616 63.200 -0.033 0.000 0.954 197 S HN 0.622 nan 8.310 nan 0.000 0.572 198 P HA -0.050 nan 4.420 nan 0.000 0.219 198 P C 1.535 178.816 177.300 -0.032 0.000 1.150 198 P CA 1.221 64.300 63.100 -0.035 0.000 0.814 198 P CB -0.063 31.622 31.700 -0.024 0.000 0.787 199 S N -0.325 115.358 115.700 -0.028 0.000 2.395 199 S HA -0.097 4.372 4.470 -0.001 0.000 0.225 199 S C 1.971 176.556 174.600 -0.025 0.000 1.027 199 S CA 0.788 58.975 58.200 -0.021 0.000 0.965 199 S CB -0.613 62.578 63.200 -0.016 0.000 0.812 199 S HN 0.092 nan 8.310 nan 0.000 0.482 200 E N 0.740 120.918 120.200 -0.037 0.000 2.038 200 E HA -0.116 4.234 4.350 -0.001 0.000 0.195 200 E C 2.017 178.585 176.600 -0.055 0.000 1.000 200 E CA 1.518 57.891 56.400 -0.045 0.000 0.803 200 E CB -0.299 29.362 29.700 -0.064 0.000 0.750 200 E HN 0.480 nan 8.360 nan 0.000 0.448 201 L N 0.764 121.935 121.223 -0.086 0.000 2.265 201 L HA -0.193 4.147 4.340 -0.001 0.000 0.215 201 L C 2.527 179.383 176.870 -0.024 0.000 1.117 201 L CA 0.607 55.393 54.840 -0.090 0.000 0.782 201 L CB -0.161 41.825 42.059 -0.122 0.000 0.914 201 L HN 0.155 nan 8.230 nan 0.000 0.441 202 Q N 0.718 120.506 119.800 -0.019 0.000 2.172 202 Q HA -0.137 4.203 4.340 -0.001 0.000 0.200 202 Q C 2.080 178.085 176.000 0.008 0.000 0.964 202 Q CA 1.393 57.194 55.803 -0.004 0.000 0.855 202 Q CB 0.059 28.793 28.738 -0.007 0.000 0.918 202 Q HN 0.358 nan 8.270 nan 0.000 0.444 203 R N -0.651 119.854 120.500 0.008 0.000 2.276 203 R HA 0.031 4.371 4.340 -0.001 0.000 0.203 203 R C 1.088 177.409 176.300 0.034 0.000 1.017 203 R CA 1.016 57.127 56.100 0.017 0.000 1.010 203 R CB 0.183 30.490 30.300 0.012 0.000 0.900 203 R HN 0.195 nan 8.270 nan 0.000 0.469 204 V N -2.552 117.395 119.914 0.055 0.000 3.121 204 V HA 0.243 4.362 4.120 -0.001 0.000 0.344 204 V C 1.497 177.645 176.094 0.089 0.000 1.390 204 V CA -0.420 61.935 62.300 0.092 0.000 1.177 204 V CB 0.007 31.939 31.823 0.182 0.000 1.163 204 V HN 0.042 nan 8.190 nan 0.000 0.484 205 R N 1.316 121.849 120.500 0.056 0.000 2.143 205 R HA -0.235 4.104 4.340 -0.001 0.000 0.239 205 R C 2.211 178.535 176.300 0.039 0.000 1.126 205 R CA 2.811 58.937 56.100 0.042 0.000 0.927 205 R CB -0.292 30.023 30.300 0.025 0.000 0.860 205 R HN 0.650 nan 8.270 nan 0.000 0.433 206 E N 0.138 120.358 120.200 0.034 0.000 2.118 206 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 206 E C 2.067 178.691 176.600 0.041 0.000 0.992 206 E CA 1.156 57.574 56.400 0.029 0.000 0.804 206 E CB -0.151 29.567 29.700 0.031 0.000 0.741 206 E HN 0.405 nan 8.360 nan 0.000 0.458 207 I N 1.307 121.914 120.570 0.061 0.000 2.315 207 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 207 I C 1.956 178.126 176.117 0.088 0.000 1.117 207 I CA 0.944 62.300 61.300 0.095 0.000 1.404 207 I CB -0.140 37.914 38.000 0.090 0.000 1.071 207 I HN 0.045 nan 8.210 nan 0.000 0.419 208 D N 0.864 121.311 120.400 0.077 0.000 2.149 208 D HA -0.083 4.556 4.640 -0.001 0.000 0.201 208 D C 2.225 178.532 176.300 0.011 0.000 0.972 208 D CA 1.370 55.406 54.000 0.061 0.000 0.835 208 D CB 0.177 41.041 40.800 0.105 0.000 0.966 208 D HN 0.324 nan 8.370 nan 0.000 0.476 209 A N 1.152 123.967 122.820 -0.008 0.000 1.872 209 A HA -0.193 4.127 4.320 -0.001 0.000 0.214 209 A C 2.009 179.522 177.584 -0.119 0.000 1.187 209 A CA 1.641 53.643 52.037 -0.060 0.000 0.614 209 A CB -0.731 18.237 19.000 -0.052 0.000 0.826 209 A HN 0.191 nan 8.150 nan 0.000 0.442 210 N N -0.583 118.060 118.700 -0.095 0.000 2.149 210 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 210 N C 1.718 177.153 175.510 -0.125 0.000 1.019 210 N CA 1.854 54.807 53.050 -0.161 0.000 0.857 210 N CB -0.567 37.919 38.487 -0.002 0.000 0.997 210 N HN 0.513 nan 8.380 nan 0.000 0.426 211 C N -1.090 118.193 119.300 -0.027 0.000 2.466 211 C HA 0.123 4.583 4.460 -0.001 0.000 0.278 211 C C 2.891 177.889 174.990 0.014 0.000 1.288 211 C CA 1.150 60.167 59.018 -0.002 0.000 1.722 211 C CB -1.583 26.138 27.740 -0.032 0.000 2.017 211 C HN 0.552 nan 8.230 nan 0.000 0.488 212 S N -0.110 115.574 115.700 -0.027 0.000 2.399 212 S HA -0.208 4.261 4.470 -0.001 0.000 0.231 212 S C 2.069 176.637 174.600 -0.054 0.000 1.022 212 S CA 1.982 60.169 58.200 -0.023 0.000 0.983 212 S CB -0.506 62.664 63.200 -0.051 0.000 0.803 212 S HN 0.770 nan 8.310 nan 0.000 0.480 213 K N -0.160 120.137 120.400 -0.171 0.000 2.062 213 K HA -0.121 4.199 4.320 -0.001 0.000 0.205 213 K C 2.303 178.774 176.600 -0.215 0.000 1.051 213 K CA 1.234 57.325 56.287 -0.327 0.000 0.941 213 K CB -0.394 31.683 32.500 -0.704 0.000 0.719 213 K HN 0.497 nan 8.250 nan 0.000 0.440 214 H N 1.121 120.087 119.070 -0.173 0.000 2.293 214 H HA -0.126 4.430 4.556 -0.001 0.000 0.300 214 H C 2.022 177.457 175.328 0.179 0.000 1.082 214 H CA 2.010 58.165 56.048 0.177 0.000 1.308 214 H CB -0.214 29.678 29.762 0.216 0.000 1.375 214 H HN 0.157 nan 8.280 nan 0.000 0.495 215 L N 0.150 121.582 121.223 0.349 0.000 2.042 215 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 215 L C 2.941 179.954 176.870 0.239 0.000 1.076 215 L CA 1.481 56.508 54.840 0.312 0.000 0.749 215 L CB -0.470 41.736 42.059 0.245 0.000 0.893 215 L HN 0.191 nan 8.230 nan 0.000 0.432 216 S N -0.635 115.164 115.700 0.164 0.000 2.356 216 S HA -0.141 4.329 4.470 -0.001 0.000 0.223 216 S C 2.027 176.742 174.600 0.191 0.000 1.032 216 S CA 1.319 59.618 58.200 0.165 0.000 1.005 216 S CB -0.272 62.977 63.200 0.082 0.000 0.867 216 S HN 0.168 nan 8.310 nan 0.000 0.449 217 V N 1.521 121.539 119.914 0.174 0.000 2.343 217 V HA -0.118 4.001 4.120 -0.001 0.000 0.247 217 V C 2.309 178.420 176.094 0.030 0.000 1.051 217 V CA 1.289 63.685 62.300 0.160 0.000 1.036 217 V CB -0.746 31.243 31.823 0.276 0.000 0.654 217 V HN 0.317 nan 8.190 nan 0.000 0.451 218 V N 0.619 120.537 119.914 0.008 0.000 2.343 218 V HA -0.294 3.826 4.120 -0.001 0.000 0.247 218 V C 2.127 178.330 176.094 0.183 0.000 1.051 218 V CA 2.423 64.712 62.300 -0.018 0.000 1.036 218 V CB -0.995 30.873 31.823 0.076 0.000 0.654 218 V HN 0.642 nan 8.190 nan 0.000 0.451 219 N N -0.047 118.816 118.700 0.271 0.000 2.069 219 N HA -0.207 4.533 4.740 -0.001 0.000 0.191 219 N C 1.542 177.120 175.510 0.114 0.000 1.031 219 N CA 1.510 54.772 53.050 0.353 0.000 0.852 219 N CB -0.203 38.535 38.487 0.418 0.000 1.018 219 N HN 0.472 nan 8.380 nan 0.000 0.423 220 D N 1.224 121.677 120.400 0.089 0.000 2.116 220 D HA -0.154 4.486 4.640 -0.001 0.000 0.193 220 D C 1.995 178.250 176.300 -0.074 0.000 0.998 220 D CA 0.889 54.902 54.000 0.021 0.000 0.836 220 D CB -0.414 40.425 40.800 0.065 0.000 0.951 220 D HN 0.304 nan 8.370 nan 0.000 0.449 221 I N -0.222 120.251 120.570 -0.162 0.000 2.151 221 I HA -0.319 3.850 4.170 -0.001 0.000 0.243 221 I C 2.064 177.950 176.117 -0.384 0.000 1.080 221 I CA 1.345 62.434 61.300 -0.351 0.000 1.339 221 I CB -0.276 37.345 38.000 -0.631 0.000 1.039 221 I HN 0.058 nan 8.210 nan 0.000 0.409 222 Y N -0.134 120.114 120.300 -0.087 0.000 2.517 222 Y HA -0.072 4.478 4.550 -0.001 0.000 0.281 222 Y C 2.667 178.404 175.900 -0.273 0.000 1.125 222 Y CA 0.847 58.918 58.100 -0.050 0.000 1.283 222 Y CB -0.062 38.480 38.460 0.138 0.000 1.042 222 Y HN 0.192 nan 8.280 nan 0.000 0.547 223 S N -1.708 113.698 115.700 -0.491 0.000 2.535 223 S HA -0.104 4.365 4.470 -0.001 0.000 0.214 223 S C 1.666 176.099 174.600 -0.279 0.000 0.980 223 S CA -0.247 57.509 58.200 -0.741 0.000 0.907 223 S CB -0.738 61.814 63.200 -1.081 0.000 0.790 223 S HN 0.476 nan 8.310 nan 0.000 0.510 224 Y N 3.256 123.408 120.300 -0.247 0.000 2.081 224 Y HA -0.212 4.337 4.550 -0.001 0.000 0.280 224 Y C 2.295 178.114 175.900 -0.135 0.000 1.163 224 Y CA 2.402 60.397 58.100 -0.176 0.000 1.135 224 Y CB -0.377 37.990 38.460 -0.156 0.000 0.970 224 Y HN 0.202 nan 8.280 nan 0.000 0.498 225 E N 0.591 120.738 120.200 -0.087 0.000 2.058 225 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 225 E C 2.187 178.684 176.600 -0.171 0.000 0.997 225 E CA 1.656 57.982 56.400 -0.124 0.000 0.801 225 E CB -0.515 29.201 29.700 0.026 0.000 0.746 225 E HN 0.542 nan 8.360 nan 0.000 0.450 226 K N 0.982 121.313 120.400 -0.116 0.000 2.002 226 K HA -0.189 4.131 4.320 -0.001 0.000 0.209 226 K C 2.181 178.606 176.600 -0.293 0.000 1.048 226 K CA 1.580 57.826 56.287 -0.069 0.000 0.930 226 K CB -0.097 32.415 32.500 0.020 0.000 0.714 226 K HN 0.017 nan 8.250 nan 0.000 0.438 227 E N 0.295 120.245 120.200 -0.416 0.000 2.130 227 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 227 E C 0.791 177.010 176.600 -0.634 0.000 0.998 227 E CA 0.775 56.813 56.400 -0.604 0.000 0.806 227 E CB -0.033 29.431 29.700 -0.394 0.000 0.738 227 E HN 0.177 nan 8.360 nan 0.000 0.459 228 L N 1.915 122.817 121.223 -0.534 0.000 2.803 228 L HA -0.020 4.320 4.340 -0.001 0.000 0.241 228 L C 0.392 177.182 176.870 -0.135 0.000 1.404 228 L CA 0.490 55.085 54.840 -0.408 0.000 1.211 228 L CB -0.735 40.974 42.059 -0.583 0.000 1.585 228 L HN 0.218 nan 8.230 nan 0.000 0.430 229 Y N -2.827 117.409 120.300 -0.107 0.000 2.481 229 Y HA 0.341 4.890 4.550 -0.001 0.000 0.247 229 Y C 1.129 177.005 175.900 -0.039 0.000 1.151 229 Y CA -0.450 57.616 58.100 -0.057 0.000 1.238 229 Y CB -0.162 38.280 38.460 -0.030 0.000 1.179 229 Y HN 0.254 nan 8.280 nan 0.000 0.524 241 L N 1.638 122.853 121.223 -0.015 0.000 1.951 241 L HA -0.275 4.064 4.340 -0.001 0.000 0.222 241 L C 1.318 178.189 176.870 0.002 0.000 1.078 241 L CA 2.227 57.049 54.840 -0.030 0.000 0.778 241 L CB -0.353 41.684 42.059 -0.037 0.000 0.893 241 L HN 0.698 nan 8.230 nan 0.000 0.436 242 C N 0.834 120.133 119.300 -0.001 0.000 4.151 242 C HA -0.101 4.358 4.460 -0.001 0.000 0.319 242 C C 0.314 175.316 174.990 0.019 0.000 1.089 242 C CA 0.401 59.435 59.018 0.027 0.000 2.369 242 C CB -2.239 25.559 27.740 0.096 0.000 1.327 242 C HN 0.738 nan 8.230 nan 0.000 0.622 243 T N 1.645 116.079 114.554 -0.200 0.000 2.932 243 T HA 0.619 4.968 4.350 -0.001 0.000 0.318 243 T C 1.009 175.344 174.700 -0.609 0.000 1.265 243 T CA 0.491 62.417 62.100 -0.290 0.000 1.036 243 T CB 1.468 70.328 68.868 -0.013 0.000 1.209 243 T HN 1.687 nan 8.240 nan 0.000 0.484 244 S N 2.385 117.660 115.700 -0.708 0.000 2.419 244 S HA -0.099 4.370 4.470 -0.001 0.000 0.235 244 S C 1.961 176.410 174.600 -0.251 0.000 1.019 244 S CA 1.600 59.523 58.200 -0.463 0.000 0.982 244 S CB -0.811 62.367 63.200 -0.036 0.000 0.789 244 S HN 0.580 nan 8.310 nan 0.000 0.490 245 V N 2.321 122.105 119.914 -0.217 0.000 2.261 245 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 245 V C 2.972 178.890 176.094 -0.292 0.000 1.047 245 V CA 2.308 64.432 62.300 -0.293 0.000 1.015 245 V CB -1.010 30.546 31.823 -0.444 0.000 0.642 245 V HN 0.653 nan 8.190 nan 0.000 0.446 246 Q N -0.333 119.364 119.800 -0.173 0.000 2.079 246 Q HA -0.156 4.184 4.340 -0.001 0.000 0.200 246 Q C 2.230 178.165 176.000 -0.109 0.000 0.974 246 Q CA 1.814 57.569 55.803 -0.081 0.000 0.840 246 Q CB -0.170 28.595 28.738 0.044 0.000 0.898 246 Q HN 0.637 nan 8.270 nan 0.000 0.430 247 I N 0.529 121.005 120.570 -0.157 0.000 2.163 247 I HA -0.280 3.890 4.170 -0.001 0.000 0.243 247 I C 2.287 178.345 176.117 -0.098 0.000 1.085 247 I CA 0.745 61.965 61.300 -0.134 0.000 1.347 247 I CB -0.238 37.644 38.000 -0.197 0.000 1.044 247 I HN 0.328 nan 8.210 nan 0.000 0.408 248 L N 1.021 122.177 121.223 -0.113 0.000 2.093 248 L HA -0.073 4.267 4.340 -0.001 0.000 0.208 248 L C 2.538 179.357 176.870 -0.086 0.000 1.085 248 L CA 1.971 56.760 54.840 -0.084 0.000 0.755 248 L CB -0.836 41.171 42.059 -0.087 0.000 0.904 248 L HN 0.176 nan 8.230 nan 0.000 0.435 249 A N -0.985 121.767 122.820 -0.113 0.000 1.908 249 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 249 A C 2.168 179.713 177.584 -0.066 0.000 1.181 249 A CA 2.008 53.983 52.037 -0.102 0.000 0.627 249 A CB -0.523 18.396 19.000 -0.135 0.000 0.818 249 A HN 0.675 nan 8.150 nan 0.000 0.445 250 Q N -0.753 119.013 119.800 -0.057 0.000 2.083 250 Q HA -0.118 4.221 4.340 -0.001 0.000 0.198 250 Q C 1.947 177.928 176.000 -0.030 0.000 0.969 250 Q CA 1.269 57.050 55.803 -0.037 0.000 0.838 250 Q CB -0.172 28.548 28.738 -0.031 0.000 0.900 250 Q HN 0.728 nan 8.270 nan 0.000 0.436 251 E N 0.666 120.846 120.200 -0.033 0.000 2.106 251 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 251 E C 1.582 178.168 176.600 -0.022 0.000 0.984 251 E CA 1.097 57.484 56.400 -0.022 0.000 0.806 251 E CB 0.029 29.718 29.700 -0.017 0.000 0.750 251 E HN 0.282 nan 8.360 nan 0.000 0.458 252 A N 1.155 123.957 122.820 -0.031 0.000 2.267 252 A HA -0.002 4.317 4.320 -0.001 0.000 0.213 252 A C 0.380 177.946 177.584 -0.030 0.000 1.192 252 A CA 0.429 52.447 52.037 -0.030 0.000 0.851 252 A CB 0.201 19.178 19.000 -0.038 0.000 0.881 252 A HN 0.187 nan 8.150 nan 0.000 0.494 253 D N -0.903 119.478 120.400 -0.031 0.000 2.718 253 D HA -0.126 4.513 4.640 -0.001 0.000 0.242 253 D C -0.010 176.271 176.300 -0.032 0.000 1.123 253 D CA 1.003 54.986 54.000 -0.028 0.000 0.690 253 D CB -1.746 39.041 40.800 -0.020 0.000 1.059 253 D HN 1.022 nan 8.370 nan 0.000 0.429 254 V N -2.745 117.143 119.914 -0.043 0.000 3.119 254 V HA 0.893 5.013 4.120 -0.001 0.000 0.311 254 V C 0.941 177.000 176.094 -0.058 0.000 1.259 254 V CA -0.090 62.182 62.300 -0.047 0.000 1.067 254 V CB 1.435 33.226 31.823 -0.053 0.000 1.123 254 V HN 0.371 nan 8.190 nan 0.000 0.463 255 T N -1.544 112.975 114.554 -0.059 0.000 2.828 255 T HA 0.587 4.937 4.350 -0.001 0.000 0.290 255 T C 1.309 175.938 174.700 -0.119 0.000 1.019 255 T CA 0.226 62.287 62.100 -0.066 0.000 1.031 255 T CB 1.104 69.943 68.868 -0.048 0.000 1.001 255 T HN 1.664 nan 8.240 nan 0.000 0.531 256 A N 0.700 123.425 122.820 -0.157 0.000 1.940 256 A HA -0.076 4.243 4.320 -0.001 0.000 0.219 256 A C 2.330 179.742 177.584 -0.287 0.000 1.176 256 A CA 1.185 53.020 52.037 -0.336 0.000 0.631 256 A CB -0.793 17.895 19.000 -0.520 0.000 0.814 256 A HN 0.868 nan 8.150 nan 0.000 0.446 257 E N -0.048 120.053 120.200 -0.164 0.000 2.106 257 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 257 E C 2.330 178.868 176.600 -0.104 0.000 0.984 257 E CA 1.237 57.566 56.400 -0.117 0.000 0.806 257 E CB -0.629 29.034 29.700 -0.062 0.000 0.750 257 E HN 0.581 nan 8.360 nan 0.000 0.458 258 A N 1.331 124.094 122.820 -0.095 0.000 1.930 258 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 258 A C 2.400 179.926 177.584 -0.096 0.000 1.175 258 A CA 1.879 53.869 52.037 -0.078 0.000 0.627 258 A CB -0.501 18.459 19.000 -0.066 0.000 0.815 258 A HN 0.255 nan 8.150 nan 0.000 0.443 259 A N 0.002 122.740 122.820 -0.135 0.000 1.933 259 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 259 A C 2.089 179.578 177.584 -0.159 0.000 1.175 259 A CA 1.768 53.713 52.037 -0.153 0.000 0.628 259 A CB -0.417 18.460 19.000 -0.204 0.000 0.814 259 A HN 0.548 nan 8.150 nan 0.000 0.444 260 K N -0.509 119.779 120.400 -0.186 0.000 2.057 260 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 260 K C 2.259 178.821 176.600 -0.063 0.000 1.049 260 K CA 1.473 57.652 56.287 -0.181 0.000 0.931 260 K CB -0.202 32.176 32.500 -0.202 0.000 0.714 260 K HN 0.404 nan 8.250 nan 0.000 0.440 261 R N 0.459 120.943 120.500 -0.028 0.000 2.092 261 R HA -0.069 4.271 4.340 -0.001 0.000 0.231 261 R C 2.299 178.605 176.300 0.009 0.000 1.119 261 R CA 1.060 57.176 56.100 0.028 0.000 0.970 261 R CB -0.327 29.965 30.300 -0.012 0.000 0.864 261 R HN 0.026 nan 8.270 nan 0.000 0.440 262 V N 1.464 121.353 119.914 -0.042 0.000 2.379 262 V HA -0.173 3.947 4.120 -0.001 0.000 0.245 262 V C 2.297 178.343 176.094 -0.081 0.000 1.044 262 V CA 1.403 63.667 62.300 -0.060 0.000 1.036 262 V CB -0.353 31.428 31.823 -0.071 0.000 0.664 262 V HN 0.251 nan 8.190 nan 0.000 0.453 263 L N -1.375 119.791 121.223 -0.095 0.000 2.131 263 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 263 L C 2.321 179.109 176.870 -0.136 0.000 1.092 263 L CA 1.707 56.465 54.840 -0.137 0.000 0.759 263 L CB -0.487 41.487 42.059 -0.141 0.000 0.903 263 L HN 0.269 nan 8.230 nan 0.000 0.435 264 F N -0.544 119.312 119.950 -0.157 0.000 2.134 264 F HA -0.240 4.287 4.527 -0.001 0.000 0.299 264 F C 2.338 178.037 175.800 -0.168 0.000 1.097 264 F CA 0.893 58.809 58.000 -0.140 0.000 1.264 264 F CB 0.121 39.060 39.000 -0.103 0.000 1.001 264 F HN -0.222 nan 8.300 nan 0.000 0.479 265 V N 0.020 119.966 119.914 0.053 0.000 2.490 265 V HA -0.366 3.753 4.120 -0.001 0.000 0.250 265 V C 2.200 178.185 176.094 -0.182 0.000 1.061 265 V CA 1.885 64.148 62.300 -0.061 0.000 1.064 265 V CB -0.470 31.306 31.823 -0.078 0.000 0.670 265 V HN 0.405 nan 8.190 nan 0.000 0.461 266 M N -1.007 118.412 119.600 -0.301 0.000 2.175 266 M HA -0.206 4.274 4.480 -0.001 0.000 0.264 266 M C 2.246 178.006 176.300 -0.900 0.000 1.063 266 M CA 1.871 56.782 55.300 -0.647 0.000 1.119 266 M CB -0.334 31.820 32.600 -0.743 0.000 1.377 266 M HN 0.457 nan 8.290 nan 0.000 0.415 267 C N 0.114 119.110 119.300 -0.507 0.000 2.425 267 C HA -0.109 4.350 4.460 -0.001 0.000 0.277 267 C C 2.615 177.624 174.990 0.032 0.000 1.280 267 C CA 0.665 59.586 59.018 -0.162 0.000 1.744 267 C CB -1.250 26.420 27.740 -0.116 0.000 1.989 267 C HN 0.509 nan 8.230 nan 0.000 0.491 268 R N 1.056 121.534 120.500 -0.037 0.000 2.120 268 R HA -0.049 4.291 4.340 -0.001 0.000 0.234 268 R C 1.918 178.169 176.300 -0.082 0.000 1.123 268 R CA 0.978 57.047 56.100 -0.052 0.000 0.975 268 R CB -0.771 29.487 30.300 -0.071 0.000 0.866 268 R HN 0.585 nan 8.270 nan 0.000 0.446 269 E N -0.579 119.524 120.200 -0.162 0.000 2.110 269 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 269 E C 1.804 178.417 176.600 0.021 0.000 0.988 269 E CA 0.656 56.976 56.400 -0.134 0.000 0.804 269 E CB -0.131 29.417 29.700 -0.253 0.000 0.745 269 E HN 0.378 nan 8.360 nan 0.000 0.458 270 W N 1.328 122.678 121.300 0.082 0.000 2.519 270 W HA 0.009 4.669 4.660 -0.000 0.000 0.266 270 W C 1.777 178.365 176.519 0.116 0.000 1.253 270 W CA 0.309 57.728 57.345 0.124 0.000 1.274 270 W CB -0.425 29.147 29.460 0.186 0.000 1.114 270 W HN 0.243 nan 8.180 nan 0.000 0.596 271 E N -0.060 120.258 120.200 0.197 0.000 2.076 271 E HA -0.162 4.188 4.350 -0.001 0.000 0.190 271 E C 2.110 178.733 176.600 0.038 0.000 0.979 271 E CA 0.794 57.125 56.400 -0.116 0.000 0.807 271 E CB -0.522 28.755 29.700 -0.705 0.000 0.761 271 E HN 0.002 nan 8.360 nan 0.000 0.454 272 L N 1.644 122.883 121.223 0.026 0.000 2.083 272 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 272 L C 2.299 179.246 176.870 0.129 0.000 1.083 272 L CA 1.742 56.620 54.840 0.064 0.000 0.752 272 L CB -0.386 41.688 42.059 0.025 0.000 0.899 272 L HN -0.077 nan 8.230 nan 0.000 0.433 273 R N -1.708 118.897 120.500 0.175 0.000 2.096 273 R HA -0.253 4.087 4.340 -0.001 0.000 0.235 273 R C 2.427 178.838 176.300 0.186 0.000 1.127 273 R CA 1.618 57.828 56.100 0.183 0.000 0.968 273 R CB -0.460 29.990 30.300 0.249 0.000 0.861 273 R HN 0.644 nan 8.270 nan 0.000 0.440 274 H N 0.437 119.606 119.070 0.165 0.000 2.290 274 H HA -0.126 4.430 4.556 -0.001 0.000 0.298 274 H C 1.969 177.373 175.328 0.126 0.000 1.087 274 H CA 2.506 58.648 56.048 0.155 0.000 1.291 274 H CB -0.079 29.831 29.762 0.246 0.000 1.369 274 H HN 0.334 nan 8.280 nan 0.000 0.492 275 Q N -0.064 119.825 119.800 0.149 0.000 2.061 275 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 275 Q C 2.624 178.613 176.000 -0.019 0.000 0.984 275 Q CA 1.794 57.628 55.803 0.052 0.000 0.846 275 Q CB -0.135 28.703 28.738 0.167 0.000 0.902 275 Q HN 0.479 nan 8.270 nan 0.000 0.421 276 L N 0.238 121.475 121.223 0.023 0.000 2.083 276 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 276 L C 2.273 179.133 176.870 -0.015 0.000 1.083 276 L CA 0.935 55.782 54.840 0.013 0.000 0.752 276 L CB -0.334 41.748 42.059 0.038 0.000 0.899 276 L HN 0.246 nan 8.230 nan 0.000 0.433 277 L N -1.239 119.964 121.223 -0.034 0.000 2.217 277 L HA -0.141 4.199 4.340 -0.001 0.000 0.211 277 L C 2.380 179.192 176.870 -0.098 0.000 1.107 277 L CA 0.468 55.279 54.840 -0.048 0.000 0.783 277 L CB -0.273 41.767 42.059 -0.031 0.000 0.919 277 L HN 0.072 nan 8.230 nan 0.000 0.442 278 V N -0.246 119.557 119.914 -0.184 0.000 2.453 278 V HA -0.189 3.931 4.120 -0.001 0.000 0.247 278 V C 2.671 178.714 176.094 -0.085 0.000 1.048 278 V CA 1.539 63.730 62.300 -0.182 0.000 1.049 278 V CB -0.584 31.069 31.823 -0.283 0.000 0.672 278 V HN 0.442 nan 8.190 nan 0.000 0.457 279 A N 0.345 123.129 122.820 -0.061 0.000 1.858 279 A HA -0.257 4.063 4.320 -0.001 0.000 0.216 279 A C 2.398 179.971 177.584 -0.019 0.000 1.190 279 A CA 2.087 54.108 52.037 -0.028 0.000 0.617 279 A CB -0.607 18.386 19.000 -0.012 0.000 0.827 279 A HN 0.453 nan 8.150 nan 0.000 0.443 280 R N -0.855 119.635 120.500 -0.016 0.000 2.105 280 R HA -0.161 4.178 4.340 -0.001 0.000 0.239 280 R C 2.032 178.328 176.300 -0.008 0.000 1.135 280 R CA 1.697 57.792 56.100 -0.007 0.000 0.967 280 R CB -0.440 29.859 30.300 -0.002 0.000 0.861 280 R HN 0.435 nan 8.270 nan 0.000 0.442 281 L N 0.661 121.875 121.223 -0.015 0.000 2.012 281 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 281 L C 2.363 179.230 176.870 -0.005 0.000 1.073 281 L CA 2.388 57.223 54.840 -0.009 0.000 0.748 281 L CB -0.476 41.575 42.059 -0.013 0.000 0.891 281 L HN 0.341 nan 8.230 nan 0.000 0.431 282 S N -0.850 114.845 115.700 -0.009 0.000 2.357 282 S HA -0.017 4.453 4.470 -0.001 0.000 0.221 282 S C 2.028 176.627 174.600 -0.002 0.000 1.031 282 S CA 0.615 58.813 58.200 -0.005 0.000 0.982 282 S CB -0.977 62.219 63.200 -0.007 0.000 0.853 282 S HN 0.499 nan 8.310 nan 0.000 0.458 283 A N 2.302 125.120 122.820 -0.003 0.000 1.821 283 A HA 0.054 4.374 4.320 -0.001 0.000 0.215 283 A C 1.221 178.806 177.584 0.001 0.000 1.216 283 A CA 1.260 53.297 52.037 -0.000 0.000 0.615 283 A CB -1.255 17.745 19.000 0.000 0.000 0.862 283 A HN 0.525 nan 8.150 nan 0.000 0.450 284 E N 0.286 120.487 120.200 0.001 0.000 2.752 284 E HA 0.323 4.672 4.350 -0.001 0.000 0.241 284 E C 1.195 177.797 176.600 0.003 0.000 1.016 284 E CA 1.095 57.496 56.400 0.003 0.000 0.952 284 E CB -0.798 28.904 29.700 0.004 0.000 0.921 284 E HN 1.008 nan 8.360 nan 0.000 0.515 285 G N 3.344 112.146 108.800 0.003 0.000 2.698 285 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.337 285 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.337 285 G C -0.102 174.799 174.900 0.003 0.000 1.196 285 G CA 0.712 45.814 45.100 0.003 0.000 0.965 285 G HN 1.170 nan 8.290 nan 0.000 0.550 286 L N -2.068 119.157 121.223 0.003 0.000 3.199 286 L HA 0.510 4.850 4.340 -0.001 0.000 0.300 286 L C 0.039 176.912 176.870 0.006 0.000 0.915 286 L CA 0.455 55.297 54.840 0.003 0.000 1.051 286 L CB 0.247 42.308 42.059 0.003 0.000 1.631 286 L HN 0.793 nan 8.230 nan 0.000 0.369 287 E N -0.698 119.506 120.200 0.007 0.000 3.565 287 E HA 0.765 5.114 4.350 -0.001 0.000 0.475 287 E C -0.953 175.654 176.600 0.012 0.000 0.425 287 E CA -0.175 56.233 56.400 0.013 0.000 2.837 287 E CB 0.424 30.134 29.700 0.017 0.000 2.245 287 E HN 0.656 nan 8.360 nan 0.000 0.509 288 T N -0.228 114.335 114.554 0.016 0.000 2.827 288 T HA 0.120 4.470 4.350 -0.001 0.000 0.328 288 T C -2.431 172.280 174.700 0.018 0.000 1.598 288 T CA -0.902 61.205 62.100 0.012 0.000 1.043 288 T CB 1.307 70.178 68.868 0.005 0.000 1.447 288 T HN 0.050 nan 8.240 nan 0.000 0.491 289 P HA -0.063 nan 4.420 nan 0.000 0.216 289 P C 1.631 178.949 177.300 0.030 0.000 1.150 289 P CA 1.478 64.589 63.100 0.019 0.000 0.843 289 P CB -0.161 31.547 31.700 0.012 0.000 0.787 290 G N -0.453 108.360 108.800 0.023 0.000 2.421 290 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 290 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 290 G C 1.497 176.437 174.900 0.067 0.000 1.171 290 G CA 0.462 45.579 45.100 0.028 0.000 0.775 290 G HN 0.230 nan 8.290 nan 0.000 0.543 291 L N 0.616 121.875 121.223 0.061 0.000 2.201 291 L HA 0.020 4.360 4.340 -0.001 0.000 0.212 291 L C 3.333 180.283 176.870 0.133 0.000 1.105 291 L CA 0.756 55.667 54.840 0.118 0.000 0.775 291 L CB -0.311 41.792 42.059 0.074 0.000 0.913 291 L HN 0.322 nan 8.230 nan 0.000 0.440 292 A N 0.065 122.932 122.820 0.079 0.000 1.930 292 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 292 A C 2.506 180.132 177.584 0.070 0.000 1.175 292 A CA 1.527 53.598 52.037 0.056 0.000 0.627 292 A CB -0.436 18.585 19.000 0.035 0.000 0.815 292 A HN 0.377 nan 8.150 nan 0.000 0.443 293 A N -1.569 121.307 122.820 0.093 0.000 1.898 293 A HA 0.036 4.356 4.320 -0.001 0.000 0.214 293 A C 2.097 179.770 177.584 0.148 0.000 1.183 293 A CA 1.434 53.533 52.037 0.105 0.000 0.622 293 A CB -0.750 18.306 19.000 0.094 0.000 0.824 293 A HN 0.612 nan 8.150 nan 0.000 0.444 294 Y N 0.951 121.271 120.300 0.033 0.000 2.049 294 Y HA -0.217 4.333 4.550 -0.000 0.000 0.277 294 Y C 2.426 178.356 175.900 0.050 0.000 1.143 294 Y CA 1.983 60.107 58.100 0.040 0.000 1.115 294 Y CB -0.760 37.716 38.460 0.028 0.000 0.975 294 Y HN 0.048 nan 8.280 nan 0.000 0.487 295 V N 0.901 120.830 119.914 0.025 0.000 2.317 295 V HA -0.357 3.763 4.120 -0.001 0.000 0.251 295 V C 2.441 178.502 176.094 -0.055 0.000 1.065 295 V CA 2.425 64.703 62.300 -0.037 0.000 1.049 295 V CB -0.732 31.106 31.823 0.024 0.000 0.651 295 V HN 0.537 nan 8.190 nan 0.000 0.450 296 E N -0.013 120.154 120.200 -0.056 0.000 2.107 296 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 296 E C 2.318 178.800 176.600 -0.197 0.000 0.982 296 E CA 1.104 57.410 56.400 -0.156 0.000 0.809 296 E CB -0.385 29.289 29.700 -0.044 0.000 0.756 296 E HN 0.588 nan 8.360 nan 0.000 0.459 297 G N 1.594 110.383 108.800 -0.018 0.000 2.469 297 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.219 297 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.219 297 G C 1.593 176.464 174.900 -0.048 0.000 1.150 297 G CA 0.855 46.003 45.100 0.080 0.000 0.763 297 G HN 0.207 nan 8.290 nan 0.000 0.561 298 L N 0.084 121.169 121.223 -0.230 0.000 2.046 298 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 298 L C 2.765 179.426 176.870 -0.349 0.000 1.077 298 L CA 1.582 56.265 54.840 -0.262 0.000 0.747 298 L CB -0.462 41.410 42.059 -0.312 0.000 0.896 298 L HN 0.370 nan 8.230 nan 0.000 0.432 299 E N 0.041 119.906 120.200 -0.559 0.000 2.097 299 E HA -0.271 4.079 4.350 -0.001 0.000 0.196 299 E C 2.192 178.422 176.600 -0.616 0.000 1.000 299 E CA 1.714 57.584 56.400 -0.883 0.000 0.804 299 E CB -0.224 28.770 29.700 -1.175 0.000 0.740 299 E HN 0.536 nan 8.360 nan 0.000 0.454 300 Y N 0.583 120.716 120.300 -0.278 0.000 2.352 300 Y HA -0.165 4.385 4.550 -0.001 0.000 0.292 300 Y C 2.642 178.441 175.900 -0.167 0.000 1.136 300 Y CA 1.004 58.995 58.100 -0.182 0.000 1.227 300 Y CB 0.061 38.458 38.460 -0.106 0.000 0.991 300 Y HN 0.144 nan 8.280 nan 0.000 0.545 301 Q N -0.237 119.554 119.800 -0.014 0.000 2.046 301 Q HA -0.198 4.142 4.340 -0.001 0.000 0.200 301 Q C 2.296 178.242 176.000 -0.090 0.000 0.975 301 Q CA 1.491 57.269 55.803 -0.042 0.000 0.836 301 Q CB -0.167 28.616 28.738 0.075 0.000 0.896 301 Q HN 0.574 nan 8.270 nan 0.000 0.428 302 M N 0.370 119.925 119.600 -0.074 0.000 2.080 302 M HA -0.188 4.291 4.480 -0.001 0.000 0.260 302 M C 2.462 178.824 176.300 0.103 0.000 1.068 302 M CA 1.922 57.206 55.300 -0.026 0.000 1.109 302 M CB -0.406 32.009 32.600 -0.307 0.000 1.342 302 M HN 0.204 nan 8.290 nan 0.000 0.405 303 S N -0.349 115.395 115.700 0.073 0.000 2.414 303 S HA 0.015 4.484 4.470 -0.001 0.000 0.227 303 S C 2.013 176.633 174.600 0.034 0.000 1.022 303 S CA 0.834 59.115 58.200 0.136 0.000 0.958 303 S CB -1.032 62.265 63.200 0.161 0.000 0.797 303 S HN 0.527 nan 8.310 nan 0.000 0.493 304 G N 2.301 111.040 108.800 -0.101 0.000 2.402 304 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 304 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 304 G C 1.418 176.094 174.900 -0.373 0.000 1.162 304 G CA 0.852 45.793 45.100 -0.265 0.000 0.777 304 G HN 0.608 nan 8.290 nan 0.000 0.539 305 N N 0.582 119.019 118.700 -0.439 0.000 2.166 305 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 305 N C 2.008 177.632 175.510 0.190 0.000 1.019 305 N CA 1.846 54.808 53.050 -0.148 0.000 0.856 305 N CB -0.269 38.286 38.487 0.113 0.000 0.993 305 N HN 0.513 nan 8.380 nan 0.000 0.426 306 E N -0.157 120.147 120.200 0.172 0.000 2.047 306 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 306 E C 2.028 178.669 176.600 0.068 0.000 0.987 306 E CA 0.679 57.203 56.400 0.207 0.000 0.799 306 E CB -0.219 29.663 29.700 0.304 0.000 0.752 306 E HN 0.412 nan 8.360 nan 0.000 0.449 307 L N 0.043 121.296 121.223 0.050 0.000 2.046 307 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 307 L C 2.277 179.127 176.870 -0.033 0.000 1.077 307 L CA 1.632 56.468 54.840 -0.006 0.000 0.747 307 L CB -0.380 41.682 42.059 0.005 0.000 0.896 307 L HN 0.431 nan 8.230 nan 0.000 0.432 308 W N 0.580 121.791 121.300 -0.149 0.000 2.335 308 W HA -0.241 4.419 4.660 -0.000 0.000 0.311 308 W C 2.639 179.061 176.519 -0.162 0.000 1.213 308 W CA 2.031 59.296 57.345 -0.134 0.000 1.274 308 W CB -0.441 28.980 29.460 -0.065 0.000 1.148 308 W HN 0.039 nan 8.180 nan 0.000 0.498 309 S N 0.357 115.946 115.700 -0.186 0.000 2.383 309 S HA -0.298 4.171 4.470 -0.001 0.000 0.229 309 S C 1.592 175.781 174.600 -0.685 0.000 1.030 309 S CA 1.891 59.862 58.200 -0.382 0.000 1.002 309 S CB -0.579 62.700 63.200 0.132 0.000 0.829 309 S HN 0.522 nan 8.310 nan 0.000 0.467 310 Q N 0.301 119.592 119.800 -0.848 0.000 2.378 310 Q HA -0.012 4.328 4.340 -0.001 0.000 0.205 310 Q C 2.057 177.819 176.000 -0.396 0.000 0.954 310 Q CA 1.432 56.728 55.803 -0.844 0.000 0.901 310 Q CB -0.227 28.168 28.738 -0.572 0.000 0.981 310 Q HN 0.769 nan 8.270 nan 0.000 0.483 311 T N -4.098 110.219 114.554 -0.396 0.000 2.969 311 T HA 0.047 4.396 4.350 -0.001 0.000 0.250 311 T C 0.999 175.477 174.700 -0.370 0.000 1.021 311 T CA -0.000 61.922 62.100 -0.297 0.000 1.003 311 T CB 0.267 69.011 68.868 -0.207 0.000 1.040 311 T HN -0.002 nan 8.240 nan 0.000 0.492 312 T N 2.004 116.170 114.554 -0.647 0.000 2.930 312 T HA 0.318 4.667 4.350 -0.001 0.000 0.306 312 T C 1.126 175.565 174.700 -0.435 0.000 1.045 312 T CA -0.358 61.324 62.100 -0.698 0.000 1.134 312 T CB 0.098 68.139 68.868 -1.379 0.000 0.961 312 T HN 0.310 nan 8.240 nan 0.000 0.545 313 L N 3.793 124.843 121.223 -0.289 0.000 2.478 313 L HA 0.144 4.483 4.340 -0.001 0.000 0.223 313 L C 2.709 179.524 176.870 -0.093 0.000 1.140 313 L CA 0.463 55.214 54.840 -0.148 0.000 0.842 313 L CB -0.406 41.586 42.059 -0.111 0.000 0.953 313 L HN 0.665 nan 8.230 nan 0.000 0.452 314 R N 0.107 120.499 120.500 -0.180 0.000 2.249 314 R HA -0.168 4.171 4.340 -0.001 0.000 0.230 314 R C 1.320 177.717 176.300 0.162 0.000 1.121 314 R CA 1.469 57.541 56.100 -0.046 0.000 0.997 314 R CB -0.028 30.200 30.300 -0.120 0.000 0.867 314 R HN 0.437 nan 8.270 nan 0.000 0.465 315 Y N -1.321 118.945 120.300 -0.057 0.000 2.531 315 Y HA 0.234 4.784 4.550 -0.001 0.000 0.249 315 Y C 0.388 176.292 175.900 0.006 0.000 1.168 315 Y CA -0.955 57.136 58.100 -0.015 0.000 1.226 315 Y CB 0.922 39.354 38.460 -0.046 0.000 1.177 315 Y HN -0.029 nan 8.280 nan 0.000 0.527 316 S N 1.477 117.263 115.700 0.143 0.000 2.545 316 S HA 0.360 4.829 4.470 -0.001 0.000 0.275 316 S C 0.198 174.860 174.600 0.103 0.000 1.299 316 S CA -0.712 57.544 58.200 0.092 0.000 1.048 316 S CB 0.397 63.621 63.200 0.039 0.000 0.938 316 S HN 0.200 nan 8.310 nan 0.000 0.496 317 V N 0.000 119.967 119.914 0.088 0.000 2.409 317 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 317 V CA 0.000 62.354 62.300 0.090 0.000 1.235 317 V CB 0.000 31.868 31.823 0.074 0.000 1.184 317 V HN 0.000 nan 8.190 nan 0.000 0.556