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 3mk6_1_C DATA FIRST_RESID 6 DATA SEQUENCE LVPRGSPWFG MDIGGTLVKL SYFEPIDITA EEEQEEVESL KSIRKYLTSN DATA SEQUENCE XXXXXXXXRD VHLELKDLTL FGRRGNLHFI RFPTQDLPTF IQMGRDKNFS DATA SEQUENCE TLQTVLCATG GGAYKFEKDF XXXGNLHLHK LDELDCLVKG LLYIDSVSFN DATA SEQUENCE GQAECYYFAN ASEPERCQKM PFNLDDPYPL LVVNIGSGVS ILAVHSKDNY DATA SEQUENCE KRVTGTSLGG GTFLGLCSLL TGCESFEEAL EMASKGDSTQ ADKLVRDIYG DATA SEQUENCE GDYERFGLPG WAVASSFGNM IYKEKRESVS KEDLARATLV TITNNIGSVA DATA SEQUENCE RMCAVNEKIN RVVFVGNFLR VNTLSMKLLA YALDYWSKGQ LKALFLEHEG DATA SEQUENCE YFGAVGALLG LP 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.723 176.870 -0.245 0.000 1.165 6 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 6 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 7 V N 0.883 120.591 119.914 -0.342 0.000 2.555 7 V HA 0.739 4.870 4.120 0.018 0.000 0.302 7 V C -1.992 173.713 176.094 -0.648 0.000 1.038 7 V CA -1.922 60.003 62.300 -0.624 0.000 0.887 7 V CB 2.251 33.942 31.823 -0.219 0.000 0.991 7 V HN 0.661 nan 8.190 nan 0.000 0.434 8 P HA 0.196 nan 4.420 nan 0.000 0.267 8 P C 0.384 177.547 177.300 -0.227 0.000 1.201 8 P CA 0.015 62.715 63.100 -0.666 0.000 0.775 8 P CB 0.763 31.859 31.700 -1.007 0.000 0.854 9 R N 1.059 121.481 120.500 -0.130 0.000 2.062 9 R HA 0.109 4.460 4.340 0.018 0.000 0.226 9 R C 1.512 177.850 176.300 0.064 0.000 1.125 9 R CA 1.251 57.337 56.100 -0.022 0.000 0.966 9 R CB -0.641 29.639 30.300 -0.034 0.000 0.861 9 R HN 0.591 nan 8.270 nan 0.000 0.433 10 G N -0.613 108.235 108.800 0.080 0.000 2.537 10 G HA2 0.402 4.373 3.960 0.018 0.000 0.297 10 G HA3 0.402 4.373 3.960 0.018 0.000 0.297 10 G C -0.773 174.258 174.900 0.219 0.000 1.310 10 G CA -0.235 44.940 45.100 0.124 0.000 1.027 10 G HN 0.289 nan 8.290 nan 0.000 0.505 11 S N -0.337 115.438 115.700 0.125 0.000 2.579 11 S HA 0.772 5.253 4.470 0.018 0.000 0.272 11 S C -3.150 171.403 174.600 -0.077 0.000 1.141 11 S CA -1.175 57.040 58.200 0.024 0.000 0.843 11 S CB 2.760 65.892 63.200 -0.113 0.000 1.122 11 S HN 0.549 nan 8.310 nan 0.000 0.468 12 P HA 0.339 nan 4.420 nan 0.000 0.278 12 P C -1.088 176.337 177.300 0.208 0.000 1.266 12 P CA -0.467 62.533 63.100 -0.167 0.000 0.807 12 P CB 0.385 31.890 31.700 -0.324 0.000 1.094 13 W N 1.805 123.206 121.300 0.169 0.000 2.331 13 W HA 0.365 5.036 4.660 0.018 0.000 0.306 13 W C -0.000 176.697 176.519 0.297 0.000 1.162 13 W CA -0.027 57.398 57.345 0.134 0.000 1.232 13 W CB -0.780 28.760 29.460 0.134 0.000 1.235 13 W HN 0.279 nan 8.180 nan 0.000 0.479 14 F N 0.549 120.726 119.950 0.378 0.000 2.643 14 F HA 0.946 5.484 4.527 0.018 0.000 0.314 14 F C -0.239 175.705 175.800 0.241 0.000 1.096 14 F CA -1.920 56.278 58.000 0.330 0.000 0.953 14 F CB 1.313 40.530 39.000 0.362 0.000 1.345 14 F HN 0.329 nan 8.300 nan 0.000 0.468 15 G N 1.775 110.826 108.800 0.418 0.000 2.617 15 G HA2 0.644 4.615 3.960 0.018 0.000 0.306 15 G HA3 0.644 4.615 3.960 0.018 0.000 0.306 15 G C -1.653 173.450 174.900 0.337 0.000 1.360 15 G CA -1.170 44.083 45.100 0.256 0.000 0.983 15 G HN 1.014 nan 8.290 nan 0.000 0.496 16 M N 0.848 120.602 119.600 0.256 0.000 2.518 16 M HA 0.726 5.217 4.480 0.018 0.000 0.300 16 M C -2.027 174.307 176.300 0.057 0.000 1.175 16 M CA -0.969 54.430 55.300 0.165 0.000 0.890 16 M CB 3.032 35.728 32.600 0.159 0.000 1.710 16 M HN 0.329 nan 8.290 nan 0.000 0.453 17 D N 3.213 123.610 120.400 -0.005 0.000 2.462 17 D HA 0.493 5.144 4.640 0.018 0.000 0.245 17 D C -1.570 174.661 176.300 -0.115 0.000 1.122 17 D CA -0.251 53.722 54.000 -0.045 0.000 0.864 17 D CB 1.008 41.792 40.800 -0.027 0.000 1.098 17 D HN 0.748 nan 8.370 nan 0.000 0.541 18 I N 3.511 124.011 120.570 -0.116 0.000 2.291 18 I HA 0.440 4.621 4.170 0.018 0.000 0.290 18 I C 1.270 177.323 176.117 -0.106 0.000 1.050 18 I CA -0.616 60.591 61.300 -0.155 0.000 1.245 18 I CB 1.530 39.436 38.000 -0.156 0.000 1.405 18 I HN 0.334 nan 8.210 nan 0.000 0.478 19 G N 3.350 112.079 108.800 -0.118 0.000 2.557 19 G HA2 0.380 4.351 3.960 0.018 0.000 0.292 19 G HA3 0.380 4.351 3.960 0.018 0.000 0.292 19 G C 0.988 175.864 174.900 -0.040 0.000 1.237 19 G CA -0.163 44.892 45.100 -0.073 0.000 0.978 19 G HN 0.695 nan 8.290 nan 0.000 0.498 20 G N -1.685 107.108 108.800 -0.013 0.000 2.448 20 G HA2 0.049 4.020 3.960 0.018 0.000 0.218 20 G HA3 0.049 4.020 3.960 0.018 0.000 0.218 20 G C 1.300 176.209 174.900 0.015 0.000 1.135 20 G CA 1.745 46.856 45.100 0.018 0.000 0.784 20 G HN 0.579 nan 8.290 nan 0.000 0.543 21 T N -0.466 114.082 114.554 -0.009 0.000 3.085 21 T HA 0.376 4.737 4.350 0.018 0.000 0.241 21 T C 0.520 175.195 174.700 -0.042 0.000 0.988 21 T CA -0.012 62.084 62.100 -0.007 0.000 1.117 21 T CB 0.262 69.130 68.868 0.000 0.000 0.978 21 T HN -0.054 nan 8.240 nan 0.000 0.454 22 L N 1.715 122.884 121.223 -0.090 0.000 2.354 22 L HA 0.644 4.995 4.340 0.018 0.000 0.269 22 L C -1.109 175.596 176.870 -0.275 0.000 1.005 22 L CA -1.118 53.622 54.840 -0.166 0.000 0.819 22 L CB 2.602 44.580 42.059 -0.134 0.000 1.311 22 L HN -0.073 nan 8.230 nan 0.000 0.423 23 V N 2.101 121.710 119.914 -0.507 0.000 2.439 23 V HA 0.337 4.468 4.120 0.018 0.000 0.282 23 V C -0.257 175.514 176.094 -0.538 0.000 1.039 23 V CA -0.764 61.155 62.300 -0.636 0.000 0.913 23 V CB 1.557 32.698 31.823 -1.137 0.000 0.983 23 V HN 0.563 nan 8.190 nan 0.000 0.460 24 K N 4.363 124.588 120.400 -0.292 0.000 2.240 24 K HA 0.675 5.006 4.320 0.018 0.000 0.271 24 K C -0.910 175.728 176.600 0.063 0.000 1.018 24 K CA -0.196 56.033 56.287 -0.096 0.000 0.874 24 K CB 1.428 33.813 32.500 -0.192 0.000 1.098 24 K HN 0.571 nan 8.250 nan 0.000 0.458 25 L N 1.198 122.557 121.223 0.227 0.000 2.362 25 L HA 0.598 4.949 4.340 0.018 0.000 0.275 25 L C -0.814 176.253 176.870 0.329 0.000 0.998 25 L CA -0.105 54.882 54.840 0.245 0.000 0.820 25 L CB 2.149 44.311 42.059 0.172 0.000 1.270 25 L HN 0.530 nan 8.230 nan 0.000 0.415 26 S N 3.503 119.385 115.700 0.303 0.000 2.472 26 S HA 0.757 5.238 4.470 0.018 0.000 0.303 26 S C -1.286 173.475 174.600 0.269 0.000 1.099 26 S CA -0.366 57.907 58.200 0.121 0.000 1.077 26 S CB 0.665 63.938 63.200 0.120 0.000 1.031 26 S HN 0.615 nan 8.310 nan 0.000 0.487 27 Y N 2.144 122.498 120.300 0.089 0.000 2.553 27 Y HA 0.774 5.335 4.550 0.018 0.000 0.347 27 Y C -1.609 174.451 175.900 0.267 0.000 1.019 27 Y CA -1.666 56.579 58.100 0.242 0.000 1.032 27 Y CB 0.724 39.315 38.460 0.219 0.000 1.284 27 Y HN 0.508 nan 8.280 nan 0.000 0.466 28 F N 3.138 123.276 119.950 0.314 0.000 2.415 28 F HA 0.429 4.967 4.527 0.018 0.000 0.348 28 F C -0.243 175.676 175.800 0.199 0.000 1.119 28 F CA -0.709 57.411 58.000 0.202 0.000 1.069 28 F CB 1.257 40.440 39.000 0.305 0.000 1.124 28 F HN 0.769 nan 8.300 nan 0.000 0.472 29 E N 8.911 128.919 120.200 -0.320 0.000 2.055 29 E HA 0.326 4.687 4.350 0.018 0.000 0.274 29 E C -2.674 173.559 176.600 -0.613 0.000 0.949 29 E CA -2.556 53.696 56.400 -0.246 0.000 0.775 29 E CB 1.051 30.772 29.700 0.035 0.000 1.097 29 E HN 0.274 nan 8.360 nan 0.000 0.404 30 P HA 0.041 nan 4.420 nan 0.000 0.272 30 P C 0.521 177.694 177.300 -0.212 0.000 1.223 30 P CA 0.148 63.022 63.100 -0.377 0.000 0.784 30 P CB 0.827 32.416 31.700 -0.185 0.000 0.923 31 I N -2.614 117.875 120.570 -0.135 0.000 4.227 31 I HA 0.337 4.518 4.170 0.018 0.000 0.334 31 I C -0.297 175.803 176.117 -0.028 0.000 1.341 31 I CA 0.084 61.341 61.300 -0.071 0.000 1.123 31 I CB 0.218 38.184 38.000 -0.057 0.000 1.097 31 I HN -0.078 nan 8.210 nan 0.000 0.399 32 D N 3.787 124.179 120.400 -0.013 0.000 2.499 32 D HA 0.464 5.115 4.640 0.018 0.000 0.225 32 D C -0.337 175.961 176.300 -0.003 0.000 1.124 32 D CA 0.127 54.130 54.000 0.004 0.000 0.938 32 D CB 1.591 42.408 40.800 0.028 0.000 1.014 32 D HN 0.286 nan 8.370 nan 0.000 0.517 33 I N 1.042 121.606 120.570 -0.011 0.000 2.354 33 I HA 0.128 4.309 4.170 0.018 0.000 0.292 33 I C 1.469 177.583 176.117 -0.005 0.000 0.989 33 I CA -0.208 61.083 61.300 -0.015 0.000 1.188 33 I CB 1.870 39.856 38.000 -0.024 0.000 1.342 33 I HN 0.127 nan 8.210 nan 0.000 0.457 34 T N 1.274 115.826 114.554 -0.003 0.000 2.958 34 T HA 0.459 4.820 4.350 0.018 0.000 0.256 34 T C 0.443 175.144 174.700 0.002 0.000 0.983 34 T CA -0.141 61.961 62.100 0.003 0.000 0.924 34 T CB 0.471 69.344 68.868 0.008 0.000 1.136 34 T HN 0.491 nan 8.240 nan 0.000 0.506 35 A N 0.966 123.785 122.820 -0.001 0.000 2.324 35 A HA 0.652 4.983 4.320 0.018 0.000 0.330 35 A C 0.984 178.568 177.584 -0.000 0.000 1.165 35 A CA -0.592 51.446 52.037 0.001 0.000 0.813 35 A CB 1.258 20.258 19.000 0.001 0.000 1.197 35 A HN 0.264 nan 8.150 nan 0.000 0.484 36 E N 0.900 121.102 120.200 0.003 0.000 2.085 36 E HA -0.226 4.135 4.350 0.018 0.000 0.194 36 E C 1.471 178.074 176.600 0.005 0.000 0.994 36 E CA 1.826 58.228 56.400 0.003 0.000 0.801 36 E CB 0.115 29.817 29.700 0.004 0.000 0.743 36 E HN 0.889 nan 8.360 nan 0.000 0.453 37 E N 0.183 120.388 120.200 0.008 0.000 2.077 37 E HA -0.226 4.135 4.350 0.018 0.000 0.193 37 E C 1.940 178.547 176.600 0.013 0.000 0.989 37 E CA 1.218 57.628 56.400 0.016 0.000 0.800 37 E CB 0.070 29.781 29.700 0.018 0.000 0.746 37 E HN 0.214 nan 8.360 nan 0.000 0.452 38 E N -0.096 120.101 120.200 -0.004 0.000 2.107 38 E HA -0.235 4.126 4.350 0.018 0.000 0.191 38 E C 2.037 178.624 176.600 -0.022 0.000 0.982 38 E CA 0.853 57.239 56.400 -0.025 0.000 0.809 38 E CB 0.087 29.762 29.700 -0.041 0.000 0.756 38 E HN 0.036 nan 8.360 nan 0.000 0.459 39 Q N 1.246 121.039 119.800 -0.012 0.000 2.124 39 Q HA -0.225 4.126 4.340 0.018 0.000 0.202 39 Q C 1.714 177.714 176.000 0.000 0.000 0.977 39 Q CA 2.246 58.044 55.803 -0.009 0.000 0.850 39 Q CB -0.121 28.614 28.738 -0.005 0.000 0.901 39 Q HN 0.559 nan 8.270 nan 0.000 0.429 40 E N -0.967 119.240 120.200 0.011 0.000 2.216 40 E HA -0.166 4.195 4.350 0.018 0.000 0.192 40 E C 1.760 178.392 176.600 0.053 0.000 0.988 40 E CA 0.883 57.297 56.400 0.023 0.000 0.834 40 E CB -0.304 29.408 29.700 0.020 0.000 0.772 40 E HN 0.480 nan 8.360 nan 0.000 0.479 41 E N 1.183 121.421 120.200 0.063 0.000 2.058 41 E HA -0.182 4.179 4.350 0.018 0.000 0.194 41 E C 2.148 178.760 176.600 0.021 0.000 0.997 41 E CA 1.774 58.227 56.400 0.088 0.000 0.801 41 E CB 0.045 29.733 29.700 -0.020 0.000 0.746 41 E HN 0.127 nan 8.360 nan 0.000 0.450 42 V N 0.964 120.867 119.914 -0.018 0.000 2.343 42 V HA -0.270 3.861 4.120 0.018 0.000 0.247 42 V C 2.009 178.098 176.094 -0.009 0.000 1.051 42 V CA 2.208 64.492 62.300 -0.027 0.000 1.036 42 V CB -0.458 31.346 31.823 -0.031 0.000 0.654 42 V HN 0.314 nan 8.190 nan 0.000 0.451 43 E N -0.179 120.024 120.200 0.003 0.000 2.106 43 E HA -0.157 4.204 4.350 0.018 0.000 0.192 43 E C 2.397 179.000 176.600 0.006 0.000 0.984 43 E CA 1.452 57.854 56.400 0.003 0.000 0.806 43 E CB -0.202 29.500 29.700 0.004 0.000 0.750 43 E HN 0.508 nan 8.360 nan 0.000 0.458 44 S N 0.987 116.707 115.700 0.034 0.000 2.382 44 S HA -0.107 4.374 4.470 0.018 0.000 0.228 44 S C 2.009 176.631 174.600 0.037 0.000 1.027 44 S CA 0.773 59.001 58.200 0.047 0.000 0.991 44 S CB -0.144 63.131 63.200 0.126 0.000 0.823 44 S HN 0.174 nan 8.310 nan 0.000 0.469 45 L N 1.208 122.439 121.223 0.013 0.000 2.046 45 L HA -0.110 4.241 4.340 0.018 0.000 0.208 45 L C 2.521 179.289 176.870 -0.171 0.000 1.077 45 L CA 1.249 55.994 54.840 -0.159 0.000 0.747 45 L CB -0.414 41.461 42.059 -0.307 0.000 0.896 45 L HN 0.256 nan 8.230 nan 0.000 0.432 46 K N -0.120 120.235 120.400 -0.076 0.000 2.032 46 K HA -0.167 4.164 4.320 0.018 0.000 0.209 46 K C 2.238 178.828 176.600 -0.017 0.000 1.048 46 K CA 1.773 58.039 56.287 -0.035 0.000 0.927 46 K CB 0.025 32.519 32.500 -0.010 0.000 0.712 46 K HN 0.129 nan 8.250 nan 0.000 0.441 47 S N 0.842 116.532 115.700 -0.015 0.000 2.368 47 S HA -0.075 4.406 4.470 0.018 0.000 0.224 47 S C 1.877 176.483 174.600 0.010 0.000 1.029 47 S CA 1.257 59.456 58.200 -0.001 0.000 0.988 47 S CB -0.217 62.972 63.200 -0.018 0.000 0.838 47 S HN 0.269 nan 8.310 nan 0.000 0.462 48 I N 1.373 121.931 120.570 -0.020 0.000 2.226 48 I HA -0.221 3.960 4.170 0.018 0.000 0.245 48 I C 2.698 178.819 176.117 0.006 0.000 1.100 48 I CA 1.271 62.567 61.300 -0.007 0.000 1.374 48 I CB -0.291 37.700 38.000 -0.015 0.000 1.057 48 I HN 0.235 nan 8.210 nan 0.000 0.413 49 R N 1.592 122.073 120.500 -0.031 0.000 2.081 49 R HA -0.177 4.174 4.340 0.018 0.000 0.235 49 R C 2.234 178.556 176.300 0.036 0.000 1.131 49 R CA 1.500 57.605 56.100 0.009 0.000 0.960 49 R CB -0.076 30.263 30.300 0.065 0.000 0.856 49 R HN 0.247 nan 8.270 nan 0.000 0.436 50 K N -0.539 119.887 120.400 0.042 0.000 2.057 50 K HA -0.223 4.108 4.320 0.018 0.000 0.207 50 K C 2.071 178.697 176.600 0.044 0.000 1.049 50 K CA 1.775 58.088 56.287 0.043 0.000 0.931 50 K CB -0.421 32.105 32.500 0.044 0.000 0.714 50 K HN 0.243 nan 8.250 nan 0.000 0.440 51 Y N 1.784 122.061 120.300 -0.038 0.000 2.145 51 Y HA -0.187 4.374 4.550 0.018 0.000 0.286 51 Y C 1.861 177.728 175.900 -0.055 0.000 1.145 51 Y CA 1.421 59.494 58.100 -0.044 0.000 1.148 51 Y CB -0.199 38.227 38.460 -0.057 0.000 0.981 51 Y HN -0.075 nan 8.280 nan 0.000 0.507 52 L N -0.426 120.762 121.223 -0.059 0.000 2.201 52 L HA -0.131 4.220 4.340 0.018 0.000 0.212 52 L C 2.001 178.813 176.870 -0.097 0.000 1.105 52 L CA 1.676 56.401 54.840 -0.191 0.000 0.775 52 L CB -0.687 41.126 42.059 -0.411 0.000 0.913 52 L HN 0.389 nan 8.230 nan 0.000 0.440 53 T N -4.866 109.662 114.554 -0.043 0.000 3.163 53 T HA 0.148 4.508 4.350 0.018 0.000 0.252 53 T C 0.692 175.370 174.700 -0.037 0.000 1.056 53 T CA -0.307 61.799 62.100 0.011 0.000 0.947 53 T CB 0.036 68.938 68.868 0.058 0.000 1.016 53 T HN -0.030 nan 8.240 nan 0.000 0.554 54 S N 2.572 118.201 115.700 -0.119 0.000 2.523 54 S HA 0.461 4.942 4.470 0.018 0.000 0.275 54 S C 0.093 174.629 174.600 -0.107 0.000 1.281 54 S CA -0.599 57.529 58.200 -0.119 0.000 1.050 54 S CB 0.571 63.660 63.200 -0.184 0.000 0.937 54 S HN 0.450 nan 8.310 nan 0.000 0.492 65 D N 1.407 121.840 120.400 0.055 0.000 2.144 65 D HA -0.033 4.618 4.640 0.018 0.000 0.200 65 D C 1.920 178.258 176.300 0.063 0.000 0.978 65 D CA 1.738 55.775 54.000 0.062 0.000 0.833 65 D CB -0.118 40.760 40.800 0.129 0.000 0.961 65 D HN 0.264 nan 8.370 nan 0.000 0.470 66 V N 1.280 121.207 119.914 0.022 0.000 2.324 66 V HA -0.256 3.875 4.120 0.018 0.000 0.250 66 V C 2.106 178.240 176.094 0.067 0.000 1.060 66 V CA 1.647 63.954 62.300 0.011 0.000 1.042 66 V CB -0.560 31.203 31.823 -0.101 0.000 0.650 66 V HN 0.313 nan 8.190 nan 0.000 0.450 67 H N -0.762 118.362 119.070 0.090 0.000 2.545 67 H HA 0.071 4.638 4.556 0.018 0.000 0.282 67 H C 1.991 177.448 175.328 0.215 0.000 1.020 67 H CA 0.818 56.936 56.048 0.117 0.000 1.243 67 H CB -0.136 29.676 29.762 0.084 0.000 1.377 67 H HN 0.359 nan 8.280 nan 0.000 0.581 68 L N 0.329 121.683 121.223 0.218 0.000 2.554 68 L HA 0.037 4.388 4.340 0.018 0.000 0.226 68 L C 1.084 178.190 176.870 0.394 0.000 1.137 68 L CA 0.066 54.924 54.840 0.030 0.000 0.863 68 L CB 0.019 41.813 42.059 -0.441 0.000 0.985 68 L HN 0.155 nan 8.230 nan 0.000 0.451 69 E N 1.801 122.211 120.200 0.350 0.000 2.465 69 E HA 0.019 4.380 4.350 0.018 0.000 0.260 69 E C -0.649 176.120 176.600 0.282 0.000 0.980 69 E CA -0.055 56.475 56.400 0.216 0.000 0.927 69 E CB 0.552 30.228 29.700 -0.040 0.000 0.934 69 E HN 0.240 nan 8.360 nan 0.000 0.459 70 L N 5.534 126.894 121.223 0.228 0.000 2.265 70 L HA 0.341 4.692 4.340 0.018 0.000 0.289 70 L C 0.146 177.056 176.870 0.066 0.000 1.033 70 L CA -0.472 54.491 54.840 0.205 0.000 0.814 70 L CB 1.051 43.237 42.059 0.212 0.000 1.203 70 L HN 0.405 nan 8.230 nan 0.000 0.423 71 K N 2.178 122.619 120.400 0.067 0.000 2.159 71 K HA 0.191 4.522 4.320 0.018 0.000 0.266 71 K C -0.227 176.395 176.600 0.035 0.000 0.975 71 K CA -0.722 55.573 56.287 0.013 0.000 0.865 71 K CB 1.112 33.617 32.500 0.009 0.000 1.087 71 K HN 0.485 nan 8.250 nan 0.000 0.446 72 D N 2.036 122.449 120.400 0.022 0.000 2.697 72 D HA -0.162 4.489 4.640 0.018 0.000 0.238 72 D C -0.687 175.668 176.300 0.092 0.000 1.152 72 D CA 0.614 54.642 54.000 0.047 0.000 0.666 72 D CB -0.784 40.036 40.800 0.034 0.000 1.037 72 D HN 0.522 nan 8.370 nan 0.000 0.423 73 L N -2.457 118.854 121.223 0.146 0.000 2.387 73 L HA 0.766 5.117 4.340 0.018 0.000 0.266 73 L C -0.020 177.006 176.870 0.259 0.000 1.059 73 L CA -0.657 54.292 54.840 0.182 0.000 0.801 73 L CB 1.711 43.884 42.059 0.191 0.000 1.223 73 L HN -0.051 nan 8.230 nan 0.000 0.456 74 T N 3.642 118.318 114.554 0.204 0.000 2.756 74 T HA 0.579 4.940 4.350 0.018 0.000 0.290 74 T C -0.622 174.165 174.700 0.145 0.000 0.985 74 T CA -0.215 62.005 62.100 0.200 0.000 0.955 74 T CB 1.025 69.973 68.868 0.134 0.000 0.930 74 T HN 0.464 nan 8.240 nan 0.000 0.451 75 L N 4.689 125.958 121.223 0.076 0.000 2.376 75 L HA 0.574 4.925 4.340 0.018 0.000 0.275 75 L C -0.399 176.409 176.870 -0.103 0.000 0.987 75 L CA -0.546 54.154 54.840 -0.234 0.000 0.828 75 L CB 0.205 41.907 42.059 -0.594 0.000 1.249 75 L HN 0.808 nan 8.230 nan 0.000 0.409 76 F N 5.289 125.163 119.950 -0.127 0.000 3.027 76 F HA -0.161 4.377 4.527 0.018 0.000 0.276 76 F C 1.599 177.436 175.800 0.062 0.000 0.967 76 F CA 1.024 58.947 58.000 -0.128 0.000 0.929 76 F CB -1.513 37.225 39.000 -0.436 0.000 0.873 76 F HN 0.935 nan 8.300 nan 0.000 0.787 77 G N -0.340 108.574 108.800 0.189 0.000 2.184 77 G HA2 -0.348 3.623 3.960 0.018 0.000 0.264 77 G HA3 -0.348 3.623 3.960 0.018 0.000 0.264 77 G C 0.337 175.366 174.900 0.214 0.000 0.975 77 G CA 0.277 45.485 45.100 0.180 0.000 0.642 77 G HN 0.536 nan 8.290 nan 0.000 0.536 78 R N 0.176 120.851 120.500 0.292 0.000 2.589 78 R HA 0.548 4.899 4.340 0.018 0.000 0.293 78 R C 0.283 176.826 176.300 0.405 0.000 0.963 78 R CA -0.894 55.403 56.100 0.328 0.000 0.905 78 R CB 1.215 31.754 30.300 0.398 0.000 1.144 78 R HN 0.180 nan 8.270 nan 0.000 0.459 79 R N 0.651 121.334 120.500 0.305 0.000 2.441 79 R HA 0.494 4.845 4.340 0.018 0.000 0.284 79 R C 0.236 176.679 176.300 0.238 0.000 1.070 79 R CA -0.113 56.153 56.100 0.275 0.000 1.047 79 R CB 1.423 31.804 30.300 0.135 0.000 1.016 79 R HN 0.866 nan 8.270 nan 0.000 0.477 80 G N 1.188 110.065 108.800 0.129 0.000 2.340 80 G HA2 0.101 4.072 3.960 0.018 0.000 0.299 80 G HA3 0.101 4.072 3.960 0.018 0.000 0.299 80 G C -1.714 173.014 174.900 -0.287 0.000 1.291 80 G CA -0.818 44.031 45.100 -0.419 0.000 0.841 80 G HN 0.462 nan 8.290 nan 0.000 0.500 81 N N -0.148 118.287 118.700 -0.441 0.000 2.362 81 N HA 0.548 5.299 4.740 0.018 0.000 0.298 81 N C -1.251 174.082 175.510 -0.294 0.000 1.048 81 N CA -0.470 52.414 53.050 -0.278 0.000 0.858 81 N CB 2.425 40.732 38.487 -0.301 0.000 1.218 81 N HN 0.409 nan 8.380 nan 0.000 0.488 82 L N 3.178 124.291 121.223 -0.183 0.000 2.264 82 L HA 0.311 4.662 4.340 0.018 0.000 0.289 82 L C -0.152 176.304 176.870 -0.690 0.000 1.044 82 L CA -0.225 54.469 54.840 -0.242 0.000 0.807 82 L CB 0.112 42.144 42.059 -0.044 0.000 1.192 82 L HN 0.476 nan 8.230 nan 0.000 0.425 83 H N 4.666 123.215 119.070 -0.868 0.000 2.567 83 H HA 0.480 5.047 4.556 0.018 0.000 0.345 83 H C -1.306 173.320 175.328 -1.170 0.000 1.169 83 H CA -0.343 55.152 56.048 -0.921 0.000 1.227 83 H CB 1.571 30.642 29.762 -1.152 0.000 1.607 83 H HN 0.433 nan 8.280 nan 0.000 0.534 84 F N 1.930 121.748 119.950 -0.220 0.000 2.562 84 F HA 0.355 4.893 4.527 0.019 0.000 0.319 84 F C 0.086 175.754 175.800 -0.220 0.000 1.154 84 F CA -0.763 56.963 58.000 -0.457 0.000 0.931 84 F CB 1.402 39.745 39.000 -1.095 0.000 1.198 84 F HN 0.337 nan 8.300 nan 0.000 0.444 85 I N 0.975 121.674 120.570 0.215 0.000 2.969 85 I HA 0.829 5.010 4.170 0.018 0.000 0.307 85 I C -1.284 175.094 176.117 0.434 0.000 1.149 85 I CA -1.206 60.293 61.300 0.331 0.000 1.008 85 I CB 2.811 41.001 38.000 0.317 0.000 1.232 85 I HN 0.697 nan 8.210 nan 0.000 0.435 86 R N 3.534 124.237 120.500 0.338 0.000 2.750 86 R HA 0.835 5.186 4.340 0.018 0.000 0.281 86 R C -1.893 174.530 176.300 0.204 0.000 0.972 86 R CA -0.549 55.648 56.100 0.160 0.000 0.912 86 R CB 1.996 32.346 30.300 0.083 0.000 1.187 86 R HN 0.806 nan 8.270 nan 0.000 0.464 87 F N -1.762 118.186 119.950 -0.003 0.000 2.713 87 F HA 0.671 5.210 4.527 0.019 0.000 0.311 87 F C -3.025 172.761 175.800 -0.023 0.000 1.141 87 F CA -3.172 54.816 58.000 -0.019 0.000 0.939 87 F CB 0.869 39.850 39.000 -0.033 0.000 1.325 87 F HN 0.338 nan 8.300 nan 0.000 0.453 88 P HA 0.213 nan 4.420 nan 0.000 0.271 88 P C 0.439 177.799 177.300 0.100 0.000 1.216 88 P CA -0.050 63.100 63.100 0.084 0.000 0.776 88 P CB 1.139 32.906 31.700 0.111 0.000 0.881 89 T N 0.857 115.409 114.554 -0.004 0.000 2.849 89 T HA -0.207 4.154 4.350 0.018 0.000 0.270 89 T C 1.679 176.466 174.700 0.145 0.000 1.066 89 T CA 1.468 63.569 62.100 0.003 0.000 1.130 89 T CB -0.446 68.415 68.868 -0.013 0.000 0.864 89 T HN 0.470 nan 8.240 nan 0.000 0.481 90 Q N 1.672 121.567 119.800 0.158 0.000 2.217 90 Q HA -0.174 4.177 4.340 0.018 0.000 0.209 90 Q C 1.319 177.461 176.000 0.237 0.000 0.988 90 Q CA 1.657 57.573 55.803 0.188 0.000 0.878 90 Q CB -0.321 28.502 28.738 0.141 0.000 0.909 90 Q HN 0.465 nan 8.270 nan 0.000 0.424 91 D N -0.923 119.640 120.400 0.270 0.000 2.363 91 D HA -0.008 4.643 4.640 0.018 0.000 0.214 91 D C 1.255 177.757 176.300 0.337 0.000 1.093 91 D CA -0.061 54.113 54.000 0.291 0.000 0.837 91 D CB 0.293 41.251 40.800 0.263 0.000 0.948 91 D HN 0.232 nan 8.370 nan 0.000 0.507 92 L N 1.802 123.246 121.223 0.368 0.000 2.083 92 L HA -0.038 4.313 4.340 0.018 0.000 0.209 92 L C -0.957 176.149 176.870 0.395 0.000 1.083 92 L CA 1.968 57.002 54.840 0.324 0.000 0.752 92 L CB -1.148 40.810 42.059 -0.169 0.000 0.899 92 L HN -0.092 nan 8.230 nan 0.000 0.433 93 P HA -0.131 nan 4.420 nan 0.000 0.216 93 P C 1.596 179.108 177.300 0.354 0.000 1.150 93 P CA 1.732 65.192 63.100 0.599 0.000 0.843 93 P CB -0.130 31.896 31.700 0.542 0.000 0.787 94 T N -1.133 113.573 114.554 0.253 0.000 2.777 94 T HA -0.128 4.233 4.350 0.018 0.000 0.266 94 T C 1.401 176.139 174.700 0.064 0.000 1.040 94 T CA 0.840 63.012 62.100 0.121 0.000 1.141 94 T CB -0.966 67.973 68.868 0.117 0.000 0.868 94 T HN 0.010 nan 8.240 nan 0.000 0.444 95 F N 2.212 122.131 119.950 -0.051 0.000 2.091 95 F HA -0.148 4.390 4.527 0.018 0.000 0.299 95 F C 1.844 177.592 175.800 -0.086 0.000 1.103 95 F CA 1.000 58.915 58.000 -0.142 0.000 1.228 95 F CB -0.430 38.455 39.000 -0.191 0.000 0.984 95 F HN 0.035 nan 8.300 nan 0.000 0.477 96 I N 0.222 120.725 120.570 -0.112 0.000 2.202 96 I HA -0.252 3.929 4.170 0.018 0.000 0.242 96 I C 2.391 178.418 176.117 -0.150 0.000 1.091 96 I CA 1.365 62.562 61.300 -0.172 0.000 1.368 96 I CB -1.684 36.304 38.000 -0.020 0.000 1.058 96 I HN 0.252 nan 8.210 nan 0.000 0.410 97 Q N 0.800 120.579 119.800 -0.034 0.000 2.084 97 Q HA -0.146 4.205 4.340 0.018 0.000 0.202 97 Q C 2.287 178.172 176.000 -0.192 0.000 0.978 97 Q CA 1.694 57.466 55.803 -0.051 0.000 0.844 97 Q CB -0.261 28.483 28.738 0.010 0.000 0.898 97 Q HN 0.407 nan 8.270 nan 0.000 0.426 98 M N -1.026 118.414 119.600 -0.267 0.000 2.082 98 M HA -0.158 4.333 4.480 0.018 0.000 0.258 98 M C 2.044 177.998 176.300 -0.578 0.000 1.069 98 M CA 1.794 56.871 55.300 -0.372 0.000 1.102 98 M CB -0.758 31.629 32.600 -0.354 0.000 1.336 98 M HN 0.438 nan 8.290 nan 0.000 0.404 99 G N 0.075 108.469 108.800 -0.675 0.000 2.446 99 G HA2 -0.233 3.738 3.960 0.018 0.000 0.217 99 G HA3 -0.233 3.738 3.960 0.018 0.000 0.217 99 G C 1.583 176.167 174.900 -0.527 0.000 1.168 99 G CA 0.932 45.548 45.100 -0.807 0.000 0.771 99 G HN 0.400 nan 8.290 nan 0.000 0.551 100 R N 0.231 120.562 120.500 -0.282 0.000 2.081 100 R HA -0.042 4.309 4.340 0.018 0.000 0.235 100 R C 2.252 178.440 176.300 -0.187 0.000 1.131 100 R CA 1.486 57.492 56.100 -0.156 0.000 0.960 100 R CB -0.278 29.982 30.300 -0.066 0.000 0.856 100 R HN 0.232 nan 8.270 nan 0.000 0.436 101 D N 0.379 120.640 120.400 -0.232 0.000 2.178 101 D HA -0.093 4.558 4.640 0.018 0.000 0.202 101 D C 1.167 177.318 176.300 -0.249 0.000 0.974 101 D CA 1.091 54.969 54.000 -0.203 0.000 0.841 101 D CB 0.051 40.737 40.800 -0.190 0.000 0.953 101 D HN -0.029 nan 8.370 nan 0.000 0.478 102 K N 0.988 121.131 120.400 -0.429 0.000 2.476 102 K HA 0.071 4.402 4.320 0.018 0.000 0.196 102 K C -0.137 176.287 176.600 -0.294 0.000 1.025 102 K CA -0.224 55.795 56.287 -0.447 0.000 1.138 102 K CB -0.213 31.837 32.500 -0.751 0.000 0.860 102 K HN 0.065 nan 8.250 nan 0.000 0.515 103 N N 1.481 120.065 118.700 -0.192 0.000 2.688 103 N HA -0.200 4.551 4.740 0.018 0.000 0.258 103 N C -1.058 174.573 175.510 0.202 0.000 1.016 103 N CA 0.747 53.793 53.050 -0.007 0.000 0.747 103 N CB -1.055 37.446 38.487 0.023 0.000 0.895 103 N HN 0.060 nan 8.380 nan 0.000 0.543 104 F N 0.558 120.496 119.950 -0.020 0.000 2.424 104 F HA 0.137 4.675 4.527 0.018 0.000 0.356 104 F C 2.081 177.908 175.800 0.044 0.000 1.110 104 F CA -1.456 56.553 58.000 0.014 0.000 1.161 104 F CB 0.744 39.747 39.000 0.005 0.000 1.115 104 F HN 0.034 nan 8.300 nan 0.000 0.507 105 S N 0.182 116.014 115.700 0.221 0.000 2.419 105 S HA -0.181 4.300 4.470 0.018 0.000 0.233 105 S C 1.792 176.482 174.600 0.150 0.000 1.016 105 S CA 1.357 59.646 58.200 0.147 0.000 0.974 105 S CB -0.864 62.398 63.200 0.103 0.000 0.786 105 S HN 0.734 nan 8.310 nan 0.000 0.492 106 T N -0.193 114.476 114.554 0.191 0.000 3.085 106 T HA 0.260 4.621 4.350 0.018 0.000 0.263 106 T C 1.197 176.045 174.700 0.246 0.000 1.127 106 T CA 0.295 62.500 62.100 0.175 0.000 1.103 106 T CB -0.425 68.524 68.868 0.135 0.000 0.921 106 T HN 0.382 nan 8.240 nan 0.000 0.510 107 L N 0.384 121.776 121.223 0.283 0.000 2.818 107 L HA 0.300 4.651 4.340 0.018 0.000 0.243 107 L C 1.980 178.930 176.870 0.133 0.000 1.185 107 L CA -0.222 54.753 54.840 0.226 0.000 0.988 107 L CB 0.106 42.257 42.059 0.153 0.000 1.292 107 L HN 0.178 nan 8.230 nan 0.000 0.519 108 Q N -0.765 119.112 119.800 0.127 0.000 2.525 108 Q HA 0.143 4.494 4.340 0.018 0.000 0.203 108 Q C 2.212 178.269 176.000 0.095 0.000 0.947 108 Q CA 1.515 57.376 55.803 0.096 0.000 0.881 108 Q CB -0.601 28.187 28.738 0.083 0.000 1.049 108 Q HN 0.402 nan 8.270 nan 0.000 0.600 109 T N 2.573 117.181 114.554 0.089 0.000 2.614 109 T HA 0.132 4.493 4.350 0.018 0.000 0.263 109 T C 1.249 176.011 174.700 0.103 0.000 1.055 109 T CA 2.671 64.817 62.100 0.077 0.000 1.162 109 T CB -0.334 68.568 68.868 0.056 0.000 0.863 109 T HN 0.183 nan 8.240 nan 0.000 0.414 110 V N -2.727 117.259 119.914 0.119 0.000 3.165 110 V HA 0.840 4.971 4.120 0.018 0.000 0.309 110 V C -1.703 174.480 176.094 0.148 0.000 1.267 110 V CA -1.519 60.879 62.300 0.163 0.000 1.067 110 V CB 1.730 33.669 31.823 0.192 0.000 1.082 110 V HN 0.402 nan 8.190 nan 0.000 0.451 111 L N 1.349 122.663 121.223 0.153 0.000 2.372 111 L HA 0.754 5.105 4.340 0.018 0.000 0.274 111 L C -0.684 176.262 176.870 0.127 0.000 0.988 111 L CA -0.007 54.926 54.840 0.156 0.000 0.833 111 L CB 0.941 43.109 42.059 0.181 0.000 1.236 111 L HN 0.959 nan 8.230 nan 0.000 0.410 112 C N 5.144 124.502 119.300 0.096 0.000 2.225 112 C HA 0.884 5.355 4.460 0.018 0.000 0.328 112 C C 0.612 175.615 174.990 0.022 0.000 1.187 112 C CA -0.456 58.600 59.018 0.062 0.000 1.665 112 C CB -0.927 26.859 27.740 0.077 0.000 2.253 112 C HN 0.900 nan 8.230 nan 0.000 0.497 113 A N 3.165 125.976 122.820 -0.016 0.000 2.469 113 A HA 0.892 5.223 4.320 0.018 0.000 0.299 113 A C -0.263 177.268 177.584 -0.089 0.000 1.098 113 A CA -0.292 51.735 52.037 -0.017 0.000 0.737 113 A CB 1.532 20.538 19.000 0.010 0.000 1.312 113 A HN 0.624 nan 8.150 nan 0.000 0.414 114 T N -0.805 113.709 114.554 -0.066 0.000 2.889 114 T HA 0.780 5.141 4.350 0.018 0.000 0.278 114 T C 0.263 174.909 174.700 -0.091 0.000 0.995 114 T CA 0.776 62.821 62.100 -0.091 0.000 0.966 114 T CB 1.099 69.934 68.868 -0.054 0.000 1.237 114 T HN 2.673 nan 8.240 nan 0.000 0.591 115 G N -0.808 107.940 108.800 -0.086 0.000 2.587 115 G HA2 0.181 4.152 3.960 0.018 0.000 0.686 115 G HA3 0.181 4.152 3.960 0.018 0.000 0.686 115 G C 0.651 175.512 174.900 -0.066 0.000 1.236 115 G CA 0.008 45.067 45.100 -0.069 0.000 0.820 115 G HN 1.172 nan 8.290 nan 0.000 0.645 116 G N -0.550 108.229 108.800 -0.035 0.000 2.509 116 G HA2 0.354 4.325 3.960 0.018 0.000 0.218 116 G HA3 0.354 4.325 3.960 0.018 0.000 0.218 116 G C 1.465 176.378 174.900 0.022 0.000 1.124 116 G CA 1.503 46.602 45.100 -0.002 0.000 0.776 116 G HN 1.826 nan 8.290 nan 0.000 0.547 117 G N -0.285 108.521 108.800 0.010 0.000 3.126 117 G HA2 0.397 4.368 3.960 0.018 0.000 0.224 117 G HA3 0.397 4.368 3.960 0.018 0.000 0.224 117 G C 1.516 176.475 174.900 0.098 0.000 1.142 117 G CA 1.067 46.202 45.100 0.058 0.000 0.759 117 G HN 0.442 nan 8.290 nan 0.000 0.550 118 A N 0.721 123.555 122.820 0.023 0.000 1.841 118 A HA 0.019 4.350 4.320 0.018 0.000 0.214 118 A C 1.971 179.629 177.584 0.123 0.000 1.195 118 A CA 1.153 53.205 52.037 0.026 0.000 0.611 118 A CB -0.749 18.166 19.000 -0.142 0.000 0.835 118 A HN 0.401 nan 8.150 nan 0.000 0.443 119 Y N -0.084 120.274 120.300 0.097 0.000 2.128 119 Y HA -0.305 4.256 4.550 0.018 0.000 0.284 119 Y C 2.594 178.548 175.900 0.090 0.000 1.154 119 Y CA 1.764 59.911 58.100 0.077 0.000 1.149 119 Y CB -0.124 38.366 38.460 0.050 0.000 0.976 119 Y HN 0.350 nan 8.280 nan 0.000 0.505 120 K N 0.667 121.230 120.400 0.272 0.000 2.020 120 K HA -0.267 4.064 4.320 0.018 0.000 0.212 120 K C 1.839 178.560 176.600 0.200 0.000 1.050 120 K CA 1.954 58.358 56.287 0.194 0.000 0.929 120 K CB -1.065 31.535 32.500 0.167 0.000 0.714 120 K HN 0.272 nan 8.250 nan 0.000 0.443 121 F N 1.803 121.822 119.950 0.115 0.000 2.126 121 F HA -0.160 4.378 4.527 0.018 0.000 0.299 121 F C 2.122 178.021 175.800 0.165 0.000 1.096 121 F CA 2.204 60.282 58.000 0.129 0.000 1.255 121 F CB -0.413 38.646 39.000 0.098 0.000 0.997 121 F HN 0.334 nan 8.300 nan 0.000 0.479 122 E N 0.417 120.645 120.200 0.046 0.000 2.204 122 E HA -0.228 4.133 4.350 0.018 0.000 0.195 122 E C 2.276 178.866 176.600 -0.017 0.000 0.990 122 E CA 1.487 57.871 56.400 -0.027 0.000 0.821 122 E CB -0.059 29.710 29.700 0.115 0.000 0.750 122 E HN 0.531 nan 8.360 nan 0.000 0.477 123 K N 0.993 121.405 120.400 0.020 0.000 2.044 123 K HA -0.117 4.214 4.320 0.018 0.000 0.204 123 K C 1.701 178.291 176.600 -0.016 0.000 1.049 123 K CA 1.481 57.780 56.287 0.020 0.000 0.945 123 K CB -0.803 31.723 32.500 0.044 0.000 0.724 123 K HN 0.089 nan 8.250 nan 0.000 0.440 124 D N -0.609 119.773 120.400 -0.030 0.000 2.116 124 D HA -0.040 4.611 4.640 0.018 0.000 0.193 124 D C 0.929 177.176 176.300 -0.089 0.000 0.998 124 D CA 0.744 54.723 54.000 -0.034 0.000 0.836 124 D CB -0.344 40.474 40.800 0.029 0.000 0.951 124 D HN 0.441 nan 8.370 nan 0.000 0.449 130 N N -0.234 118.556 118.700 0.151 0.000 2.444 130 N HA 0.575 5.326 4.740 0.018 0.000 0.262 130 N C -1.728 173.988 175.510 0.344 0.000 0.974 130 N CA -0.388 52.790 53.050 0.214 0.000 0.933 130 N CB 1.661 40.228 38.487 0.133 0.000 1.137 130 N HN 0.458 nan 8.380 nan 0.000 0.498 131 L N 3.339 124.743 121.223 0.302 0.000 2.526 131 L HA 0.317 4.668 4.340 0.018 0.000 0.263 131 L C -1.631 175.363 176.870 0.206 0.000 0.943 131 L CA -0.479 54.490 54.840 0.215 0.000 0.859 131 L CB 1.693 43.790 42.059 0.063 0.000 1.313 131 L HN 0.692 nan 8.230 nan 0.000 0.406 132 H N 4.200 123.334 119.070 0.107 0.000 2.541 132 H HA 0.768 5.335 4.556 0.018 0.000 0.316 132 H C -0.869 174.536 175.328 0.129 0.000 1.043 132 H CA 0.084 56.198 56.048 0.110 0.000 1.232 132 H CB 1.284 31.101 29.762 0.090 0.000 1.406 132 H HN 0.737 nan 8.280 nan 0.000 0.469 133 L N 3.865 124.900 121.223 -0.313 0.000 2.276 133 L HA 0.427 4.778 4.340 0.018 0.000 0.286 133 L C -0.326 176.427 176.870 -0.195 0.000 1.061 133 L CA -0.865 53.887 54.840 -0.148 0.000 0.807 133 L CB 0.049 42.099 42.059 -0.014 0.000 1.177 133 L HN 0.967 nan 8.230 nan 0.000 0.429 134 H N 2.328 121.329 119.070 -0.114 0.000 2.690 134 H HA 0.547 5.114 4.556 0.018 0.000 0.289 134 H C -0.082 175.218 175.328 -0.045 0.000 1.089 134 H CA -0.599 55.422 56.048 -0.045 0.000 1.299 134 H CB 0.961 30.737 29.762 0.022 0.000 1.405 134 H HN 0.776 nan 8.280 nan 0.000 0.463 135 K N 5.157 125.391 120.400 -0.276 0.000 2.258 135 K HA 0.324 4.655 4.320 0.018 0.000 0.284 135 K C -1.194 175.158 176.600 -0.414 0.000 1.051 135 K CA -0.343 55.738 56.287 -0.344 0.000 0.923 135 K CB 0.215 32.472 32.500 -0.404 0.000 1.046 135 K HN 0.589 nan 8.250 nan 0.000 0.474 136 L N 2.649 123.684 121.223 -0.313 0.000 2.334 136 L HA 0.379 4.730 4.340 0.018 0.000 0.272 136 L C 0.223 177.018 176.870 -0.125 0.000 1.020 136 L CA -1.053 53.654 54.840 -0.221 0.000 0.812 136 L CB 1.451 43.410 42.059 -0.167 0.000 1.264 136 L HN 0.703 nan 8.230 nan 0.000 0.439 137 D N 1.147 121.508 120.400 -0.065 0.000 2.351 137 D HA -0.042 4.609 4.640 0.018 0.000 0.251 137 D C 0.641 176.936 176.300 -0.009 0.000 1.137 137 D CA -0.038 53.949 54.000 -0.022 0.000 0.879 137 D CB 1.793 42.603 40.800 0.017 0.000 1.181 137 D HN 0.643 nan 8.370 nan 0.000 0.448 138 E N 3.487 123.682 120.200 -0.009 0.000 2.077 138 E HA -0.149 4.212 4.350 0.018 0.000 0.193 138 E C 1.851 178.462 176.600 0.017 0.000 0.989 138 E CA 1.243 57.644 56.400 0.001 0.000 0.800 138 E CB -0.068 29.630 29.700 -0.003 0.000 0.746 138 E HN 0.623 nan 8.360 nan 0.000 0.452 139 L N 0.471 121.710 121.223 0.026 0.000 2.109 139 L HA -0.134 4.217 4.340 0.018 0.000 0.207 139 L C 1.929 178.814 176.870 0.024 0.000 1.086 139 L CA 1.195 56.052 54.840 0.029 0.000 0.760 139 L CB -0.447 41.645 42.059 0.055 0.000 0.910 139 L HN 0.171 nan 8.230 nan 0.000 0.437 140 D N -0.296 120.149 120.400 0.076 0.000 2.117 140 D HA -0.171 4.480 4.640 0.018 0.000 0.197 140 D C 2.259 178.566 176.300 0.013 0.000 0.987 140 D CA 1.340 55.398 54.000 0.097 0.000 0.829 140 D CB -0.190 40.691 40.800 0.135 0.000 0.961 140 D HN 0.375 nan 8.370 nan 0.000 0.460 141 C N 0.605 119.916 119.300 0.018 0.000 2.446 141 C HA -0.078 4.393 4.460 0.018 0.000 0.277 141 C C 2.703 177.711 174.990 0.030 0.000 1.275 141 C CA -0.054 58.978 59.018 0.025 0.000 1.727 141 C CB -0.971 26.788 27.740 0.032 0.000 2.010 141 C HN 0.327 nan 8.230 nan 0.000 0.486 142 L N 1.134 122.369 121.223 0.020 0.000 2.012 142 L HA -0.118 4.233 4.340 0.018 0.000 0.210 142 L C 2.425 179.238 176.870 -0.094 0.000 1.073 142 L CA 2.140 56.998 54.840 0.030 0.000 0.748 142 L CB -0.873 41.195 42.059 0.015 0.000 0.891 142 L HN 0.210 nan 8.230 nan 0.000 0.431 143 V N -0.249 119.546 119.914 -0.199 0.000 2.307 143 V HA -0.267 3.864 4.120 0.018 0.000 0.245 143 V C 2.660 178.609 176.094 -0.242 0.000 1.045 143 V CA 2.050 64.145 62.300 -0.341 0.000 1.024 143 V CB -0.697 30.698 31.823 -0.712 0.000 0.651 143 V HN 0.528 nan 8.190 nan 0.000 0.449 144 K N 0.393 120.704 120.400 -0.149 0.000 2.032 144 K HA -0.157 4.174 4.320 0.018 0.000 0.209 144 K C 2.125 178.734 176.600 0.014 0.000 1.048 144 K CA 1.796 58.056 56.287 -0.045 0.000 0.927 144 K CB -0.687 31.809 32.500 -0.007 0.000 0.712 144 K HN 0.476 nan 8.250 nan 0.000 0.441 145 G N 1.187 110.017 108.800 0.050 0.000 2.402 145 G HA2 -0.239 3.732 3.960 0.018 0.000 0.216 145 G HA3 -0.239 3.732 3.960 0.018 0.000 0.216 145 G C 1.469 176.443 174.900 0.123 0.000 1.162 145 G CA 0.753 45.972 45.100 0.200 0.000 0.777 145 G HN 0.338 nan 8.290 nan 0.000 0.539 146 L N 0.004 121.037 121.223 -0.316 0.000 2.017 146 L HA 0.021 4.372 4.340 0.018 0.000 0.208 146 L C 2.797 179.423 176.870 -0.406 0.000 1.073 146 L CA 1.109 55.400 54.840 -0.914 0.000 0.745 146 L CB -0.163 41.306 42.059 -0.984 0.000 0.894 146 L HN 0.200 nan 8.230 nan 0.000 0.432 147 L N -1.477 119.611 121.223 -0.225 0.000 2.056 147 L HA -0.252 4.099 4.340 0.018 0.000 0.207 147 L C 2.559 179.399 176.870 -0.051 0.000 1.078 147 L CA 1.432 56.191 54.840 -0.134 0.000 0.749 147 L CB -0.848 41.190 42.059 -0.035 0.000 0.901 147 L HN 0.323 nan 8.230 nan 0.000 0.433 148 Y N 0.839 121.092 120.300 -0.078 0.000 2.128 148 Y HA -0.286 4.275 4.550 0.018 0.000 0.284 148 Y C 2.504 178.385 175.900 -0.032 0.000 1.154 148 Y CA 1.600 59.671 58.100 -0.048 0.000 1.149 148 Y CB -0.030 38.406 38.460 -0.040 0.000 0.976 148 Y HN -0.029 nan 8.280 nan 0.000 0.505 149 I N 0.393 120.933 120.570 -0.050 0.000 2.252 149 I HA -0.257 3.924 4.170 0.018 0.000 0.245 149 I C 2.114 178.136 176.117 -0.158 0.000 1.102 149 I CA 1.909 63.141 61.300 -0.114 0.000 1.385 149 I CB -1.427 36.651 38.000 0.130 0.000 1.064 149 I HN 0.309 nan 8.210 nan 0.000 0.414 150 D N 0.873 121.198 120.400 -0.126 0.000 2.178 150 D HA -0.176 4.475 4.640 0.018 0.000 0.201 150 D C 2.321 178.536 176.300 -0.142 0.000 0.980 150 D CA 1.623 55.554 54.000 -0.115 0.000 0.842 150 D CB 0.179 40.888 40.800 -0.151 0.000 0.948 150 D HN 0.323 nan 8.370 nan 0.000 0.472 151 S N -0.680 114.899 115.700 -0.201 0.000 2.428 151 S HA -0.112 4.369 4.470 0.018 0.000 0.230 151 S C 2.021 176.496 174.600 -0.208 0.000 1.014 151 S CA 1.140 59.227 58.200 -0.188 0.000 0.957 151 S CB -0.406 62.691 63.200 -0.173 0.000 0.784 151 S HN 0.231 nan 8.310 nan 0.000 0.499 152 V N -0.531 119.201 119.914 -0.303 0.000 3.608 152 V HA 0.301 4.432 4.120 0.018 0.000 0.269 152 V C 0.723 176.760 176.094 -0.095 0.000 1.245 152 V CA 0.016 62.174 62.300 -0.237 0.000 1.138 152 V CB -1.596 30.011 31.823 -0.361 0.000 0.841 152 V HN 1.119 nan 8.190 nan 0.000 0.451 153 S N 0.004 115.669 115.700 -0.058 0.000 3.769 153 S HA -0.276 4.205 4.470 0.018 0.000 0.656 153 S C -0.585 174.101 174.600 0.144 0.000 1.960 153 S CA 0.482 58.709 58.200 0.046 0.000 2.104 153 S CB -1.944 61.284 63.200 0.046 0.000 0.328 153 S HN 1.234 nan 8.310 nan 0.000 1.640 154 F N 2.536 122.501 119.950 0.024 0.000 2.318 154 F HA 0.348 4.886 4.527 0.018 0.000 0.356 154 F C 0.665 176.496 175.800 0.052 0.000 1.109 154 F CA -0.812 57.234 58.000 0.076 0.000 1.234 154 F CB -0.429 38.660 39.000 0.147 0.000 1.545 154 F HN 0.703 nan 8.300 nan 0.000 0.534 155 N N 3.764 122.604 118.700 0.232 0.000 2.727 155 N HA -0.223 4.528 4.740 0.018 0.000 0.249 155 N C 0.962 176.465 175.510 -0.010 0.000 1.048 155 N CA 1.245 54.330 53.050 0.058 0.000 0.714 155 N CB -1.307 37.170 38.487 -0.016 0.000 0.959 155 N HN 1.067 nan 8.380 nan 0.000 0.544 156 G N -1.379 107.433 108.800 0.022 0.000 2.179 156 G HA2 -0.338 3.633 3.960 0.018 0.000 0.260 156 G HA3 -0.338 3.633 3.960 0.018 0.000 0.260 156 G C 0.053 174.949 174.900 -0.007 0.000 0.977 156 G CA 0.928 46.028 45.100 0.001 0.000 0.641 156 G HN 0.568 nan 8.290 nan 0.000 0.533 157 Q N -0.456 119.337 119.800 -0.012 0.000 2.385 157 Q HA 0.746 5.097 4.340 0.018 0.000 0.262 157 Q C 0.293 176.349 176.000 0.093 0.000 1.050 157 Q CA -0.479 55.315 55.803 -0.016 0.000 0.903 157 Q CB 1.551 30.210 28.738 -0.131 0.000 1.325 157 Q HN 0.749 nan 8.270 nan 0.000 0.485 158 A N 1.052 123.938 122.820 0.110 0.000 2.491 158 A HA 0.027 4.358 4.320 0.018 0.000 0.261 158 A C 0.661 178.442 177.584 0.329 0.000 1.101 158 A CA 0.023 52.172 52.037 0.188 0.000 0.772 158 A CB 0.183 19.287 19.000 0.174 0.000 1.043 158 A HN 0.792 nan 8.150 nan 0.000 0.501 159 E N 1.723 122.111 120.200 0.313 0.000 2.208 159 E HA -0.080 4.281 4.350 0.018 0.000 0.193 159 E C 0.374 177.174 176.600 0.333 0.000 0.988 159 E CA 0.993 57.595 56.400 0.336 0.000 0.828 159 E CB 0.005 29.831 29.700 0.210 0.000 0.763 159 E HN 0.625 nan 8.360 nan 0.000 0.478 160 C N 0.906 120.385 119.300 0.297 0.000 2.411 160 C HA 0.744 5.215 4.460 0.018 0.000 0.330 160 C C -1.053 174.167 174.990 0.383 0.000 1.224 160 C CA -0.625 58.553 59.018 0.267 0.000 1.770 160 C CB -0.570 27.296 27.740 0.211 0.000 2.297 160 C HN 0.417 nan 8.230 nan 0.000 0.507 161 Y N 3.564 123.988 120.300 0.206 0.000 2.644 161 Y HA 0.815 5.376 4.550 0.019 0.000 0.338 161 Y C -0.955 175.067 175.900 0.203 0.000 1.119 161 Y CA -1.265 56.936 58.100 0.168 0.000 1.060 161 Y CB 0.772 39.223 38.460 -0.015 0.000 1.294 161 Y HN 0.797 nan 8.280 nan 0.000 0.472 162 Y N -0.996 119.378 120.300 0.123 0.000 2.705 162 Y HA 0.807 5.369 4.550 0.019 0.000 0.332 162 Y C -2.126 173.731 175.900 -0.072 0.000 1.157 162 Y CA -2.607 55.524 58.100 0.051 0.000 1.091 162 Y CB 1.520 40.011 38.460 0.052 0.000 1.301 162 Y HN 0.495 nan 8.280 nan 0.000 0.488 163 F N 1.913 121.998 119.950 0.224 0.000 2.361 163 F HA 0.717 5.255 4.527 0.018 0.000 0.364 163 F C 0.518 176.358 175.800 0.067 0.000 1.117 163 F CA -0.747 57.281 58.000 0.046 0.000 1.071 163 F CB 1.283 40.355 39.000 0.119 0.000 1.188 163 F HN 0.795 nan 8.300 nan 0.000 0.464 164 A N 2.937 125.751 122.820 -0.011 0.000 2.425 164 A HA 0.232 4.563 4.320 0.018 0.000 0.242 164 A C 0.898 178.593 177.584 0.185 0.000 1.077 164 A CA -0.227 51.901 52.037 0.152 0.000 0.781 164 A CB -0.077 18.945 19.000 0.036 0.000 1.020 164 A HN 0.906 nan 8.150 nan 0.000 0.494 165 N N -0.534 118.279 118.700 0.188 0.000 2.714 165 N HA -0.204 4.547 4.740 0.018 0.000 0.253 165 N C 0.805 176.406 175.510 0.151 0.000 1.024 165 N CA 1.381 54.514 53.050 0.138 0.000 0.726 165 N CB -1.187 37.354 38.487 0.089 0.000 0.908 165 N HN 1.044 nan 8.380 nan 0.000 0.542 166 A N -0.180 122.761 122.820 0.201 0.000 2.019 166 A HA -0.114 4.217 4.320 0.018 0.000 0.219 166 A C 2.101 179.817 177.584 0.219 0.000 1.164 166 A CA 1.752 53.919 52.037 0.218 0.000 0.644 166 A CB -0.679 18.474 19.000 0.255 0.000 0.805 166 A HN 1.009 nan 8.150 nan 0.000 0.449 167 S N -0.450 115.350 115.700 0.166 0.000 2.603 167 S HA 0.007 4.488 4.470 0.018 0.000 0.229 167 S C 0.253 174.981 174.600 0.213 0.000 0.972 167 S CA 0.550 58.868 58.200 0.197 0.000 0.935 167 S CB -0.232 63.007 63.200 0.065 0.000 0.769 167 S HN 0.622 nan 8.310 nan 0.000 0.536 168 E N 1.153 121.419 120.200 0.110 0.000 2.731 168 E HA 0.236 4.597 4.350 0.018 0.000 0.248 168 E C -2.517 174.058 176.600 -0.041 0.000 1.084 168 E CA -2.022 54.374 56.400 -0.006 0.000 0.776 168 E CB 1.686 31.374 29.700 -0.020 0.000 1.404 168 E HN 0.179 nan 8.360 nan 0.000 0.395 169 P HA -0.177 nan 4.420 nan 0.000 0.220 169 P C 0.964 178.167 177.300 -0.162 0.000 1.148 169 P CA 0.954 63.956 63.100 -0.163 0.000 0.803 169 P CB 0.383 31.931 31.700 -0.252 0.000 0.782 170 E N -1.012 119.103 120.200 -0.141 0.000 2.347 170 E HA -0.071 4.290 4.350 0.018 0.000 0.196 170 E C 1.948 178.498 176.600 -0.082 0.000 1.008 170 E CA 0.947 57.278 56.400 -0.116 0.000 0.852 170 E CB -0.182 29.453 29.700 -0.108 0.000 0.783 170 E HN 0.275 nan 8.360 nan 0.000 0.505 171 R N 0.477 120.938 120.500 -0.064 0.000 2.521 171 R HA 0.130 4.481 4.340 0.018 0.000 0.289 171 R C 1.207 177.506 176.300 -0.002 0.000 0.936 171 R CA 0.501 56.581 56.100 -0.032 0.000 1.089 171 R CB -1.270 29.014 30.300 -0.026 0.000 1.348 171 R HN 0.289 nan 8.270 nan 0.000 0.536 172 C N 1.401 120.702 119.300 0.002 0.000 2.662 172 C HA 0.563 5.034 4.460 0.018 0.000 0.420 172 C C 0.404 175.467 174.990 0.122 0.000 1.314 172 C CA -0.651 58.411 59.018 0.074 0.000 1.963 172 C CB -0.082 27.709 27.740 0.086 0.000 2.686 172 C HN 0.761 nan 8.230 nan 0.000 0.609 173 Q N 2.598 122.480 119.800 0.136 0.000 2.337 173 Q HA 0.417 4.768 4.340 0.018 0.000 0.266 173 Q C -0.593 175.440 176.000 0.056 0.000 1.023 173 Q CA -0.639 55.230 55.803 0.109 0.000 0.829 173 Q CB 1.188 29.940 28.738 0.023 0.000 1.306 173 Q HN 0.867 nan 8.270 nan 0.000 0.449 174 K N 3.709 124.113 120.400 0.007 0.000 2.472 174 K HA 0.086 4.417 4.320 0.018 0.000 0.280 174 K C -0.882 175.552 176.600 -0.277 0.000 1.028 174 K CA 0.393 56.500 56.287 -0.299 0.000 1.045 174 K CB 0.453 32.746 32.500 -0.345 0.000 0.902 174 K HN 0.624 nan 8.250 nan 0.000 0.478 175 M N 5.844 125.213 119.600 -0.385 0.000 2.446 175 M HA 0.351 4.842 4.480 0.018 0.000 0.294 175 M C -2.487 173.774 176.300 -0.065 0.000 1.158 175 M CA -2.721 52.404 55.300 -0.292 0.000 0.899 175 M CB 1.655 33.953 32.600 -0.503 0.000 1.687 175 M HN 0.510 nan 8.290 nan 0.000 0.455 176 P HA 0.266 nan 4.420 nan 0.000 0.271 176 P C -1.256 176.270 177.300 0.376 0.000 1.218 176 P CA 0.017 63.243 63.100 0.211 0.000 0.780 176 P CB 0.652 32.422 31.700 0.116 0.000 0.901 177 F N 1.924 122.013 119.950 0.232 0.000 2.547 177 F HA 0.335 4.872 4.527 0.018 0.000 0.316 177 F C -0.005 175.850 175.800 0.091 0.000 1.121 177 F CA -0.938 57.177 58.000 0.192 0.000 0.911 177 F CB 1.631 40.748 39.000 0.196 0.000 1.179 177 F HN 0.193 nan 8.300 nan 0.000 0.443 178 N N 6.027 124.463 118.700 -0.439 0.000 2.402 178 N HA 0.121 4.872 4.740 0.018 0.000 0.252 178 N C -0.650 174.774 175.510 -0.143 0.000 1.118 178 N CA 0.046 52.952 53.050 -0.239 0.000 0.945 178 N CB 1.005 39.341 38.487 -0.252 0.000 1.147 178 N HN 0.785 nan 8.380 nan 0.000 0.495 179 L N 4.281 125.543 121.223 0.064 0.000 3.141 179 L HA 0.289 4.640 4.340 0.018 0.000 0.267 179 L C 0.873 177.727 176.870 -0.026 0.000 1.281 179 L CA -0.054 54.836 54.840 0.083 0.000 1.037 179 L CB 0.154 42.295 42.059 0.136 0.000 1.407 179 L HN 0.409 nan 8.230 nan 0.000 0.566 180 D N 0.063 120.437 120.400 -0.043 0.000 2.133 180 D HA -0.167 4.484 4.640 0.018 0.000 0.195 180 D C 0.465 176.717 176.300 -0.081 0.000 0.997 180 D CA 1.344 55.310 54.000 -0.057 0.000 0.840 180 D CB 0.178 40.950 40.800 -0.047 0.000 0.947 180 D HN 0.362 nan 8.370 nan 0.000 0.452 181 D N -0.565 119.789 120.400 -0.077 0.000 2.454 181 D HA 0.116 4.766 4.640 0.018 0.000 0.225 181 D C -1.824 174.377 176.300 -0.165 0.000 1.081 181 D CA -2.074 51.869 54.000 -0.095 0.000 0.864 181 D CB 1.609 42.396 40.800 -0.021 0.000 1.040 181 D HN -0.027 nan 8.370 nan 0.000 0.517 182 P HA -0.012 nan 4.420 nan 0.000 0.236 182 P C -0.287 176.782 177.300 -0.385 0.000 1.177 182 P CA 0.231 63.067 63.100 -0.441 0.000 0.773 182 P CB 0.069 31.373 31.700 -0.661 0.000 0.878 183 Y N 2.189 122.477 120.300 -0.021 0.000 2.320 183 Y HA 0.401 4.962 4.550 0.018 0.000 0.334 183 Y C -1.485 174.415 175.900 -0.001 0.000 1.055 183 Y CA -2.884 55.206 58.100 -0.017 0.000 1.143 183 Y CB 0.405 38.868 38.460 0.006 0.000 1.193 183 Y HN -0.049 nan 8.280 nan 0.000 0.477 184 P HA 0.386 nan 4.420 nan 0.000 0.278 184 P C -1.464 175.828 177.300 -0.013 0.000 1.258 184 P CA -0.474 62.680 63.100 0.090 0.000 0.811 184 P CB 1.939 33.670 31.700 0.051 0.000 1.063 185 L N 0.621 121.794 121.223 -0.084 0.000 2.472 185 L HA 0.489 4.840 4.340 0.018 0.000 0.260 185 L C -1.656 175.110 176.870 -0.174 0.000 0.963 185 L CA -0.871 53.890 54.840 -0.131 0.000 0.829 185 L CB 2.015 43.985 42.059 -0.148 0.000 1.348 185 L HN 0.154 nan 8.230 nan 0.000 0.408 186 L N 4.632 125.739 121.223 -0.193 0.000 2.282 186 L HA 0.701 5.052 4.340 0.018 0.000 0.288 186 L C -1.009 175.698 176.870 -0.272 0.000 1.033 186 L CA -0.218 54.493 54.840 -0.215 0.000 0.807 186 L CB 1.756 43.689 42.059 -0.209 0.000 1.209 186 L HN 0.410 nan 8.230 nan 0.000 0.423 187 V N 5.831 125.599 119.914 -0.243 0.000 2.357 187 V HA 0.399 4.530 4.120 0.018 0.000 0.284 187 V C -0.400 175.538 176.094 -0.261 0.000 1.018 187 V CA -0.732 61.412 62.300 -0.260 0.000 0.841 187 V CB 1.722 33.425 31.823 -0.201 0.000 0.991 187 V HN 0.433 nan 8.190 nan 0.000 0.437 188 V N 4.689 124.376 119.914 -0.378 0.000 2.318 188 V HA 0.350 4.481 4.120 0.018 0.000 0.271 188 V C 0.130 176.157 176.094 -0.112 0.000 1.030 188 V CA -0.538 61.575 62.300 -0.311 0.000 0.844 188 V CB 1.277 32.751 31.823 -0.581 0.000 1.015 188 V HN 0.853 nan 8.190 nan 0.000 0.460 189 N N 5.607 124.280 118.700 -0.045 0.000 2.439 189 N HA 0.426 5.177 4.740 0.018 0.000 0.249 189 N C -0.813 174.725 175.510 0.046 0.000 1.003 189 N CA -0.322 52.741 53.050 0.021 0.000 0.942 189 N CB 0.801 39.289 38.487 0.002 0.000 1.115 189 N HN 0.610 nan 8.380 nan 0.000 0.505 190 I N 2.938 123.572 120.570 0.106 0.000 2.371 190 I HA 0.414 4.595 4.170 0.018 0.000 0.282 190 I C 1.087 177.249 176.117 0.074 0.000 1.031 190 I CA -0.557 60.785 61.300 0.070 0.000 1.180 190 I CB 1.355 39.422 38.000 0.112 0.000 1.336 190 I HN 0.528 nan 8.210 nan 0.000 0.467 191 G N 2.678 111.485 108.800 0.011 0.000 3.310 191 G HA2 0.132 4.103 3.960 0.018 0.000 0.176 191 G HA3 0.132 4.103 3.960 0.018 0.000 0.176 191 G C 1.100 175.972 174.900 -0.047 0.000 1.307 191 G CA 0.507 45.605 45.100 -0.003 0.000 0.935 191 G HN 0.489 nan 8.290 nan 0.000 0.628 192 S N -0.681 114.993 115.700 -0.044 0.000 2.370 192 S HA 0.202 4.683 4.470 0.018 0.000 0.226 192 S C 1.303 175.873 174.600 -0.050 0.000 1.033 192 S CA 1.385 59.557 58.200 -0.046 0.000 1.011 192 S CB -0.604 62.578 63.200 -0.030 0.000 0.852 192 S HN 0.997 nan 8.310 nan 0.000 0.457 193 G N -0.244 108.530 108.800 -0.043 0.000 3.108 193 G HA2 0.627 4.598 3.960 0.018 0.000 0.268 193 G HA3 0.627 4.598 3.960 0.018 0.000 0.268 193 G C -1.583 173.288 174.900 -0.047 0.000 1.361 193 G CA -0.608 44.465 45.100 -0.045 0.000 1.047 193 G HN 0.331 nan 8.290 nan 0.000 0.540 194 V N 0.801 120.691 119.914 -0.040 0.000 2.531 194 V HA 0.596 4.727 4.120 0.018 0.000 0.301 194 V C -0.207 175.872 176.094 -0.025 0.000 1.034 194 V CA -0.773 61.507 62.300 -0.032 0.000 0.865 194 V CB 1.381 33.182 31.823 -0.036 0.000 0.995 194 V HN 0.977 nan 8.190 nan 0.000 0.424 195 S N 5.156 120.843 115.700 -0.021 0.000 2.482 195 S HA 0.837 5.318 4.470 0.018 0.000 0.303 195 S C -0.848 173.727 174.600 -0.042 0.000 1.091 195 S CA -0.702 57.485 58.200 -0.023 0.000 1.057 195 S CB 1.742 64.937 63.200 -0.009 0.000 1.031 195 S HN 0.492 nan 8.310 nan 0.000 0.485 196 I N 2.784 123.325 120.570 -0.048 0.000 2.362 196 I HA 0.392 4.573 4.170 0.018 0.000 0.289 196 I C -0.910 175.173 176.117 -0.056 0.000 0.994 196 I CA -0.741 60.513 61.300 -0.076 0.000 1.158 196 I CB 1.394 39.343 38.000 -0.087 0.000 1.315 196 I HN 0.493 nan 8.210 nan 0.000 0.451 197 L N 6.014 127.195 121.223 -0.071 0.000 2.329 197 L HA 0.770 5.121 4.340 0.018 0.000 0.279 197 L C 0.076 176.902 176.870 -0.074 0.000 1.014 197 L CA -0.717 54.103 54.840 -0.034 0.000 0.814 197 L CB 1.771 43.819 42.059 -0.019 0.000 1.257 197 L HN 0.616 nan 8.230 nan 0.000 0.424 198 A N 3.354 126.142 122.820 -0.054 0.000 2.260 198 A HA 0.712 5.043 4.320 0.018 0.000 0.314 198 A C -0.514 176.953 177.584 -0.194 0.000 1.257 198 A CA -0.454 51.486 52.037 -0.161 0.000 0.871 198 A CB 0.948 19.868 19.000 -0.133 0.000 1.166 198 A HN 0.435 nan 8.150 nan 0.000 0.522 199 V N 4.546 124.310 119.914 -0.251 0.000 2.350 199 V HA 0.286 4.417 4.120 0.018 0.000 0.285 199 V C 0.427 176.430 176.094 -0.151 0.000 1.014 199 V CA -0.412 61.838 62.300 -0.084 0.000 0.831 199 V CB 0.778 32.593 31.823 -0.013 0.000 1.000 199 V HN 1.042 nan 8.190 nan 0.000 0.433 200 H N 2.333 121.461 119.070 0.097 0.000 2.604 200 H HA 0.259 4.825 4.556 0.018 0.000 0.273 200 H C 0.930 176.136 175.328 -0.204 0.000 0.971 200 H CA 0.909 56.966 56.048 0.015 0.000 1.249 200 H CB 1.302 31.054 29.762 -0.016 0.000 1.449 200 H HN 0.699 nan 8.280 nan 0.000 0.512 201 S N -1.504 114.058 115.700 -0.231 0.000 2.636 201 S HA 0.433 4.914 4.470 0.018 0.000 0.268 201 S C 1.060 175.471 174.600 -0.315 0.000 1.159 201 S CA -0.174 57.552 58.200 -0.791 0.000 0.815 201 S CB 2.023 64.953 63.200 -0.450 0.000 1.130 201 S HN 0.189 nan 8.310 nan 0.000 0.471 202 K N 0.056 120.303 120.400 -0.254 0.000 2.160 202 K HA -0.106 4.225 4.320 0.018 0.000 0.206 202 K C 1.024 177.716 176.600 0.154 0.000 1.047 202 K CA 2.378 58.704 56.287 0.065 0.000 0.930 202 K CB -1.241 31.308 32.500 0.082 0.000 0.720 202 K HN 0.700 nan 8.250 nan 0.000 0.450 203 D N -1.194 119.254 120.400 0.080 0.000 2.398 203 D HA 0.085 4.736 4.640 0.018 0.000 0.210 203 D C -0.484 175.832 176.300 0.026 0.000 1.094 203 D CA 0.017 54.067 54.000 0.083 0.000 0.839 203 D CB 0.351 41.158 40.800 0.012 0.000 0.963 203 D HN 0.397 nan 8.370 nan 0.000 0.506 204 N N 0.989 119.736 118.700 0.078 0.000 2.664 204 N HA 0.142 4.893 4.740 0.018 0.000 0.257 204 N C -1.690 173.927 175.510 0.180 0.000 1.108 204 N CA -0.554 52.514 53.050 0.029 0.000 0.822 204 N CB 0.170 38.665 38.487 0.013 0.000 1.199 204 N HN -0.047 nan 8.380 nan 0.000 0.529 205 Y N 0.178 120.505 120.300 0.044 0.000 2.597 205 Y HA 0.680 5.240 4.550 0.018 0.000 0.340 205 Y C -1.059 174.860 175.900 0.031 0.000 1.097 205 Y CA -1.175 56.947 58.100 0.037 0.000 1.037 205 Y CB 1.310 39.767 38.460 -0.005 0.000 1.305 205 Y HN 0.277 nan 8.280 nan 0.000 0.463 206 K N 0.872 121.351 120.400 0.131 0.000 2.536 206 K HA 0.505 4.836 4.320 0.018 0.000 0.269 206 K C -1.640 175.008 176.600 0.081 0.000 0.965 206 K CA -1.183 55.138 56.287 0.057 0.000 0.860 206 K CB 2.541 35.045 32.500 0.006 0.000 1.423 206 K HN 0.876 nan 8.250 nan 0.000 0.438 207 R N 1.984 122.518 120.500 0.056 0.000 2.288 207 R HA 0.068 4.419 4.340 0.018 0.000 0.330 207 R C 0.840 177.148 176.300 0.014 0.000 1.069 207 R CA -0.102 56.018 56.100 0.032 0.000 0.941 207 R CB 0.465 30.781 30.300 0.027 0.000 0.998 207 R HN 0.661 nan 8.270 nan 0.000 0.452 208 V N 0.669 120.586 119.914 0.004 0.000 2.878 208 V HA 0.160 4.291 4.120 0.018 0.000 0.250 208 V C 0.858 176.945 176.094 -0.011 0.000 1.075 208 V CA 1.261 63.561 62.300 -0.000 0.000 1.096 208 V CB 0.149 31.973 31.823 0.000 0.000 0.724 208 V HN 0.776 nan 8.190 nan 0.000 0.467 209 T N -2.332 112.211 114.554 -0.019 0.000 2.669 209 T HA 0.643 5.004 4.350 0.018 0.000 0.302 209 T C -0.539 174.146 174.700 -0.026 0.000 1.659 209 T CA 0.227 62.314 62.100 -0.023 0.000 0.979 209 T CB 1.005 69.856 68.868 -0.029 0.000 1.895 209 T HN 1.121 nan 8.240 nan 0.000 0.466 210 G N -0.229 108.554 108.800 -0.028 0.000 2.489 210 G HA2 0.588 4.559 3.960 0.018 0.000 0.305 210 G HA3 0.588 4.559 3.960 0.018 0.000 0.305 210 G C -1.173 173.710 174.900 -0.029 0.000 1.311 210 G CA 0.446 45.529 45.100 -0.028 0.000 0.813 210 G HN 0.976 nan 8.290 nan 0.000 0.480 211 T N -1.799 112.738 114.554 -0.028 0.000 2.956 211 T HA 0.517 4.878 4.350 0.018 0.000 0.312 211 T C 1.043 175.727 174.700 -0.026 0.000 1.151 211 T CA 0.678 62.762 62.100 -0.027 0.000 1.024 211 T CB 1.389 70.240 68.868 -0.028 0.000 1.140 211 T HN 1.477 nan 8.240 nan 0.000 0.473 212 S N 3.292 118.980 115.700 -0.020 0.000 2.603 212 S HA 0.196 4.677 4.470 0.018 0.000 0.220 212 S C 0.516 175.103 174.600 -0.021 0.000 0.967 212 S CA -0.115 58.074 58.200 -0.019 0.000 0.920 212 S CB -0.528 62.664 63.200 -0.013 0.000 0.773 212 S HN 0.526 nan 8.310 nan 0.000 0.529 213 L N 2.738 123.948 121.223 -0.021 0.000 2.358 213 L HA 0.648 4.999 4.340 0.018 0.000 0.274 213 L C 0.825 177.658 176.870 -0.061 0.000 1.136 213 L CA 0.160 54.990 54.840 -0.017 0.000 0.970 213 L CB 0.399 42.463 42.059 0.007 0.000 1.314 213 L HN 0.344 nan 8.230 nan 0.000 0.427 214 G N 0.177 108.927 108.800 -0.084 0.000 3.262 214 G HA2 0.471 4.442 3.960 0.018 0.000 0.229 214 G HA3 0.471 4.442 3.960 0.018 0.000 0.229 214 G C 0.820 175.586 174.900 -0.224 0.000 1.280 214 G CA -0.036 44.947 45.100 -0.195 0.000 0.951 214 G HN 0.392 nan 8.290 nan 0.000 0.589 215 G N -0.425 108.197 108.800 -0.296 0.000 2.448 215 G HA2 0.140 4.111 3.960 0.018 0.000 0.219 215 G HA3 0.140 4.111 3.960 0.018 0.000 0.219 215 G C 1.598 176.539 174.900 0.068 0.000 1.127 215 G CA 1.619 46.685 45.100 -0.057 0.000 0.766 215 G HN 0.972 nan 8.290 nan 0.000 0.552 216 G N 0.183 108.978 108.800 -0.009 0.000 2.448 216 G HA2 -0.069 3.902 3.960 0.018 0.000 0.218 216 G HA3 -0.069 3.902 3.960 0.018 0.000 0.218 216 G C 1.776 176.695 174.900 0.033 0.000 1.135 216 G CA 1.583 46.685 45.100 0.004 0.000 0.784 216 G HN 0.379 nan 8.290 nan 0.000 0.543 217 T N 0.848 115.430 114.554 0.047 0.000 2.812 217 T HA -0.067 4.294 4.350 0.018 0.000 0.264 217 T C 1.906 176.685 174.700 0.130 0.000 1.042 217 T CA 0.900 63.037 62.100 0.063 0.000 1.140 217 T CB -0.261 68.638 68.868 0.052 0.000 0.870 217 T HN 0.234 nan 8.240 nan 0.000 0.445 218 F N 2.254 122.249 119.950 0.076 0.000 2.046 218 F HA -0.065 4.473 4.527 0.018 0.000 0.297 218 F C 1.990 177.896 175.800 0.177 0.000 1.123 218 F CA 0.936 59.039 58.000 0.172 0.000 1.199 218 F CB -0.820 38.371 39.000 0.320 0.000 0.972 218 F HN 0.044 nan 8.300 nan 0.000 0.474 219 L N 0.885 122.096 121.223 -0.020 0.000 2.056 219 L HA 0.097 4.448 4.340 0.018 0.000 0.207 219 L C 2.488 179.283 176.870 -0.125 0.000 1.078 219 L CA 2.160 56.905 54.840 -0.158 0.000 0.749 219 L CB -1.631 40.463 42.059 0.059 0.000 0.901 219 L HN 0.263 nan 8.230 nan 0.000 0.433 220 G N -0.258 108.512 108.800 -0.051 0.000 2.491 220 G HA2 -0.278 3.693 3.960 0.018 0.000 0.218 220 G HA3 -0.278 3.693 3.960 0.018 0.000 0.218 220 G C 1.640 176.503 174.900 -0.063 0.000 1.180 220 G CA 1.244 46.318 45.100 -0.043 0.000 0.774 220 G HN 0.428 nan 8.290 nan 0.000 0.562 221 L N -0.256 120.929 121.223 -0.063 0.000 2.093 221 L HA -0.080 4.271 4.340 0.018 0.000 0.208 221 L C 3.077 179.895 176.870 -0.087 0.000 1.085 221 L CA 0.628 55.427 54.840 -0.068 0.000 0.755 221 L CB -0.360 41.677 42.059 -0.036 0.000 0.904 221 L HN 0.281 nan 8.230 nan 0.000 0.435 222 C N -1.050 118.151 119.300 -0.165 0.000 2.429 222 C HA -0.156 4.315 4.460 0.018 0.000 0.277 222 C C 3.117 178.040 174.990 -0.112 0.000 1.262 222 C CA 1.169 60.079 59.018 -0.180 0.000 1.733 222 C CB -0.622 26.877 27.740 -0.402 0.000 2.010 222 C HN 0.513 nan 8.230 nan 0.000 0.483 223 S N 1.098 116.734 115.700 -0.107 0.000 2.359 223 S HA -0.174 4.307 4.470 0.018 0.000 0.223 223 S C 1.690 176.264 174.600 -0.044 0.000 1.039 223 S CA 1.533 59.697 58.200 -0.060 0.000 1.042 223 S CB -0.477 62.695 63.200 -0.046 0.000 0.915 223 S HN 0.560 nan 8.310 nan 0.000 0.439 224 L N 0.693 121.887 121.223 -0.048 0.000 2.046 224 L HA -0.087 4.264 4.340 0.018 0.000 0.208 224 L C 2.194 179.043 176.870 -0.035 0.000 1.077 224 L CA 1.082 55.897 54.840 -0.040 0.000 0.747 224 L CB -0.437 41.593 42.059 -0.049 0.000 0.896 224 L HN 0.283 nan 8.230 nan 0.000 0.432 225 L N -1.277 119.924 121.223 -0.036 0.000 2.209 225 L HA -0.060 4.291 4.340 0.018 0.000 0.207 225 L C 2.324 179.194 176.870 0.000 0.000 1.094 225 L CA 1.497 56.328 54.840 -0.015 0.000 0.790 225 L CB -0.358 41.703 42.059 0.003 0.000 0.932 225 L HN 0.419 nan 8.230 nan 0.000 0.447 226 T N -5.550 108.999 114.554 -0.009 0.000 2.958 226 T HA 0.250 4.611 4.350 0.018 0.000 0.256 226 T C 1.337 176.033 174.700 -0.008 0.000 0.983 226 T CA 0.504 62.603 62.100 -0.001 0.000 0.924 226 T CB 0.940 69.807 68.868 -0.000 0.000 1.136 226 T HN 0.290 nan 8.240 nan 0.000 0.506 227 G N 1.766 110.557 108.800 -0.016 0.000 2.147 227 G HA2 -0.262 3.709 3.960 0.018 0.000 0.244 227 G HA3 -0.262 3.709 3.960 0.018 0.000 0.244 227 G C 0.388 175.280 174.900 -0.012 0.000 1.005 227 G CA 0.034 45.126 45.100 -0.012 0.000 0.713 227 G HN 1.383 nan 8.290 nan 0.000 0.515 228 C N -2.095 117.192 119.300 -0.021 0.000 2.595 228 C HA 0.892 5.363 4.460 0.018 0.000 0.384 228 C C 1.274 176.259 174.990 -0.009 0.000 1.289 228 C CA 0.664 59.673 59.018 -0.016 0.000 2.372 228 C CB 1.183 28.906 27.740 -0.028 0.000 2.593 228 C HN 1.274 nan 8.230 nan 0.000 0.639 229 E N 0.173 120.376 120.200 0.004 0.000 2.526 229 E HA 0.444 4.805 4.350 0.018 0.000 0.208 229 E C 0.573 177.193 176.600 0.033 0.000 0.997 229 E CA 0.577 56.985 56.400 0.014 0.000 0.961 229 E CB -0.091 29.617 29.700 0.013 0.000 1.030 229 E HN 1.389 nan 8.360 nan 0.000 0.483 230 S N -2.350 113.378 115.700 0.047 0.000 2.588 230 S HA 0.509 4.990 4.470 0.018 0.000 0.269 230 S C 0.290 174.984 174.600 0.156 0.000 1.157 230 S CA -0.239 58.018 58.200 0.094 0.000 0.824 230 S CB 0.633 63.881 63.200 0.080 0.000 1.126 230 S HN 0.290 nan 8.310 nan 0.000 0.464 231 F N 2.036 122.014 119.950 0.048 0.000 2.126 231 F HA 0.014 4.552 4.527 0.018 0.000 0.299 231 F C 1.955 177.822 175.800 0.112 0.000 1.096 231 F CA 2.211 60.277 58.000 0.109 0.000 1.255 231 F CB -0.790 38.287 39.000 0.129 0.000 0.997 231 F HN 0.788 nan 8.300 nan 0.000 0.479 232 E N 0.220 120.417 120.200 -0.004 0.000 2.051 232 E HA -0.233 4.128 4.350 0.018 0.000 0.192 232 E C 2.213 178.759 176.600 -0.090 0.000 0.991 232 E CA 1.639 57.964 56.400 -0.125 0.000 0.799 232 E CB -0.506 29.169 29.700 -0.042 0.000 0.748 232 E HN 0.629 nan 8.360 nan 0.000 0.449 233 E N 0.135 120.321 120.200 -0.024 0.000 2.072 233 E HA -0.162 4.199 4.350 0.018 0.000 0.191 233 E C 1.987 178.584 176.600 -0.005 0.000 0.985 233 E CA 0.938 57.329 56.400 -0.015 0.000 0.801 233 E CB -0.110 29.590 29.700 -0.000 0.000 0.750 233 E HN 0.238 nan 8.360 nan 0.000 0.452 234 A N 1.093 123.920 122.820 0.011 0.000 1.908 234 A HA -0.170 4.161 4.320 0.018 0.000 0.218 234 A C 2.190 179.889 177.584 0.193 0.000 1.181 234 A CA 1.256 53.313 52.037 0.033 0.000 0.627 234 A CB -0.660 18.271 19.000 -0.116 0.000 0.818 234 A HN 0.330 nan 8.150 nan 0.000 0.445 235 L N -1.257 120.023 121.223 0.095 0.000 2.156 235 L HA -0.122 4.229 4.340 0.018 0.000 0.208 235 L C 2.622 179.463 176.870 -0.048 0.000 1.095 235 L CA 1.276 56.109 54.840 -0.012 0.000 0.770 235 L CB -0.340 41.517 42.059 -0.337 0.000 0.914 235 L HN 0.329 nan 8.230 nan 0.000 0.439 236 E N 0.302 120.469 120.200 -0.055 0.000 2.072 236 E HA -0.197 4.164 4.350 0.018 0.000 0.191 236 E C 2.258 178.847 176.600 -0.018 0.000 0.985 236 E CA 1.425 57.795 56.400 -0.049 0.000 0.801 236 E CB -0.114 29.557 29.700 -0.049 0.000 0.750 236 E HN 0.279 nan 8.360 nan 0.000 0.452 237 M N -0.463 119.143 119.600 0.009 0.000 2.082 237 M HA -0.229 4.262 4.480 0.018 0.000 0.258 237 M C 2.258 178.580 176.300 0.038 0.000 1.069 237 M CA 1.862 57.176 55.300 0.024 0.000 1.102 237 M CB -0.378 32.243 32.600 0.036 0.000 1.336 237 M HN 0.197 nan 8.290 nan 0.000 0.404 238 A N 0.295 123.164 122.820 0.081 0.000 1.908 238 A HA -0.194 4.137 4.320 0.018 0.000 0.218 238 A C 2.234 179.814 177.584 -0.007 0.000 1.181 238 A CA 2.276 54.359 52.037 0.078 0.000 0.627 238 A CB -1.046 18.040 19.000 0.144 0.000 0.818 238 A HN 0.631 nan 8.150 nan 0.000 0.445 239 S N -0.086 115.591 115.700 -0.038 0.000 2.419 239 S HA -0.167 4.314 4.470 0.018 0.000 0.235 239 S C 1.619 176.184 174.600 -0.058 0.000 1.019 239 S CA 1.603 59.760 58.200 -0.072 0.000 0.982 239 S CB -0.327 62.821 63.200 -0.086 0.000 0.789 239 S HN 0.646 nan 8.310 nan 0.000 0.490 240 K N 1.086 121.463 120.400 -0.037 0.000 2.379 240 K HA 0.258 4.589 4.320 0.018 0.000 0.194 240 K C 1.145 177.729 176.600 -0.027 0.000 1.031 240 K CA 0.311 56.578 56.287 -0.033 0.000 1.037 240 K CB 0.165 32.650 32.500 -0.025 0.000 0.824 240 K HN 0.457 nan 8.250 nan 0.000 0.516 241 G N 0.838 109.626 108.800 -0.020 0.000 2.522 241 G HA2 0.105 4.076 3.960 0.018 0.000 0.304 241 G HA3 0.105 4.076 3.960 0.018 0.000 0.304 241 G C -1.280 173.601 174.900 -0.032 0.000 1.210 241 G CA -0.289 44.802 45.100 -0.015 0.000 0.960 241 G HN -0.008 nan 8.290 nan 0.000 0.497 242 D N -1.263 119.119 120.400 -0.030 0.000 2.462 242 D HA 0.276 4.927 4.640 0.018 0.000 0.245 242 D C 1.459 177.731 176.300 -0.047 0.000 1.122 242 D CA -0.321 53.654 54.000 -0.042 0.000 0.864 242 D CB 1.327 42.106 40.800 -0.035 0.000 1.098 242 D HN 0.188 nan 8.370 nan 0.000 0.541 243 S N 1.464 117.124 115.700 -0.066 0.000 2.447 243 S HA -0.177 4.304 4.470 0.018 0.000 0.233 243 S C 1.793 176.336 174.600 -0.094 0.000 1.006 243 S CA 1.317 59.460 58.200 -0.095 0.000 0.957 243 S CB -0.619 62.516 63.200 -0.108 0.000 0.773 243 S HN 0.543 nan 8.310 nan 0.000 0.507 244 T N -0.860 113.659 114.554 -0.059 0.000 3.072 244 T HA 0.020 4.381 4.350 0.018 0.000 0.266 244 T C 1.728 176.415 174.700 -0.022 0.000 1.127 244 T CA 0.475 62.555 62.100 -0.034 0.000 1.107 244 T CB -0.368 68.492 68.868 -0.014 0.000 0.910 244 T HN 0.232 nan 8.240 nan 0.000 0.513 245 Q N 0.874 120.660 119.800 -0.024 0.000 2.224 245 Q HA 0.197 4.548 4.340 0.018 0.000 0.203 245 Q C 2.435 178.437 176.000 0.004 0.000 0.970 245 Q CA 1.591 57.391 55.803 -0.005 0.000 0.865 245 Q CB -0.507 28.230 28.738 -0.001 0.000 0.922 245 Q HN 0.783 nan 8.270 nan 0.000 0.445 246 A N 0.228 123.026 122.820 -0.036 0.000 1.973 246 A HA 0.027 4.358 4.320 0.018 0.000 0.210 246 A C 0.495 178.039 177.584 -0.066 0.000 1.200 246 A CA 0.040 52.050 52.037 -0.044 0.000 0.707 246 A CB 0.230 19.145 19.000 -0.142 0.000 0.862 246 A HN 0.118 nan 8.150 nan 0.000 0.461 247 D N 0.558 120.890 120.400 -0.113 0.000 2.304 247 D HA 0.305 4.956 4.640 0.018 0.000 0.247 247 D C -0.154 176.148 176.300 0.004 0.000 1.089 247 D CA 0.090 54.040 54.000 -0.083 0.000 0.910 247 D CB 0.956 41.696 40.800 -0.100 0.000 1.199 247 D HN 0.274 nan 8.370 nan 0.000 0.426 248 K N 2.337 122.759 120.400 0.037 0.000 2.248 248 K HA 0.273 4.604 4.320 0.018 0.000 0.281 248 K C -0.913 175.716 176.600 0.049 0.000 1.054 248 K CA -0.605 55.718 56.287 0.060 0.000 0.903 248 K CB 0.473 33.024 32.500 0.085 0.000 1.077 248 K HN 0.132 nan 8.250 nan 0.000 0.474 249 L N 4.192 125.444 121.223 0.049 0.000 2.387 249 L HA 0.190 4.541 4.340 0.018 0.000 0.266 249 L C 1.489 178.399 176.870 0.067 0.000 1.059 249 L CA -0.059 54.815 54.840 0.056 0.000 0.801 249 L CB 1.410 43.509 42.059 0.067 0.000 1.223 249 L HN 0.544 nan 8.230 nan 0.000 0.456 250 V N 1.649 121.609 119.914 0.077 0.000 2.324 250 V HA -0.303 3.828 4.120 0.018 0.000 0.250 250 V C 2.471 178.670 176.094 0.174 0.000 1.060 250 V CA 2.373 64.762 62.300 0.148 0.000 1.042 250 V CB -0.885 30.995 31.823 0.095 0.000 0.650 250 V HN 0.927 nan 8.190 nan 0.000 0.450 251 R N 0.242 120.804 120.500 0.103 0.000 2.152 251 R HA -0.158 4.193 4.340 0.018 0.000 0.232 251 R C 1.601 177.931 176.300 0.051 0.000 1.117 251 R CA 1.836 57.991 56.100 0.092 0.000 0.981 251 R CB -0.713 29.634 30.300 0.078 0.000 0.870 251 R HN 0.412 nan 8.270 nan 0.000 0.451 252 D N 0.980 121.397 120.400 0.029 0.000 2.219 252 D HA -0.042 4.609 4.640 0.018 0.000 0.205 252 D C 1.898 178.154 176.300 -0.073 0.000 0.970 252 D CA 1.041 55.034 54.000 -0.011 0.000 0.851 252 D CB 0.072 40.876 40.800 0.006 0.000 0.943 252 D HN 0.394 nan 8.370 nan 0.000 0.488 253 I N -1.066 119.425 120.570 -0.131 0.000 2.556 253 I HA -0.143 4.038 4.170 0.018 0.000 0.251 253 I C 1.320 177.109 176.117 -0.547 0.000 1.105 253 I CA 0.536 61.600 61.300 -0.393 0.000 1.436 253 I CB 0.077 37.719 38.000 -0.597 0.000 1.139 253 I HN -0.104 nan 8.210 nan 0.000 0.438 254 Y N 0.584 120.836 120.300 -0.079 0.000 2.458 254 Y HA 0.348 4.910 4.550 0.019 0.000 0.256 254 Y C 1.770 177.651 175.900 -0.031 0.000 1.159 254 Y CA 0.268 58.321 58.100 -0.079 0.000 1.261 254 Y CB 0.338 38.737 38.460 -0.102 0.000 1.119 254 Y HN 0.242 nan 8.280 nan 0.000 0.524 255 G N -0.139 108.707 108.800 0.077 0.000 2.148 255 G HA2 -0.004 3.967 3.960 0.018 0.000 0.254 255 G HA3 -0.004 3.967 3.960 0.018 0.000 0.254 255 G C 0.574 175.521 174.900 0.079 0.000 0.981 255 G CA 0.229 45.365 45.100 0.059 0.000 0.670 255 G HN 0.976 nan 8.290 nan 0.000 0.528 256 G N -0.567 108.299 108.800 0.109 0.000 2.398 256 G HA2 0.525 4.496 3.960 0.018 0.000 0.251 256 G HA3 0.525 4.496 3.960 0.018 0.000 0.251 256 G C -0.762 174.193 174.900 0.092 0.000 1.277 256 G CA 0.579 45.732 45.100 0.089 0.000 0.927 256 G HN 1.131 nan 8.290 nan 0.000 0.477 257 D N -0.503 119.926 120.400 0.048 0.000 2.368 257 D HA 0.254 4.905 4.640 0.018 0.000 0.240 257 D C -0.621 175.696 176.300 0.028 0.000 1.169 257 D CA -0.277 53.727 54.000 0.007 0.000 0.906 257 D CB 0.893 41.671 40.800 -0.037 0.000 1.187 257 D HN 0.249 nan 8.370 nan 0.000 0.435 258 Y N 1.303 121.456 120.300 -0.246 0.000 2.650 258 Y HA 0.130 4.693 4.550 0.021 0.000 0.343 258 Y C 1.220 176.976 175.900 -0.240 0.000 1.078 258 Y CA -0.980 56.847 58.100 -0.455 0.000 1.356 258 Y CB -0.262 37.774 38.460 -0.705 0.000 1.204 258 Y HN 0.466 nan 8.280 nan 0.000 0.508 259 E N 2.648 122.842 120.200 -0.010 0.000 2.033 259 E HA -0.321 4.040 4.350 0.018 0.000 0.199 259 E C 1.872 178.314 176.600 -0.263 0.000 1.011 259 E CA 1.531 57.868 56.400 -0.105 0.000 0.815 259 E CB 0.037 29.706 29.700 -0.052 0.000 0.755 259 E HN 0.417 nan 8.360 nan 0.000 0.451 260 R N 0.653 120.927 120.500 -0.377 0.000 2.140 260 R HA -0.177 4.174 4.340 0.018 0.000 0.250 260 R C 1.434 177.152 176.300 -0.970 0.000 1.150 260 R CA 1.713 57.407 56.100 -0.677 0.000 0.966 260 R CB -0.477 29.378 30.300 -0.740 0.000 0.869 260 R HN 0.211 nan 8.270 nan 0.000 0.445 261 F N -1.548 118.022 119.950 -0.632 0.000 2.682 261 F HA 0.345 4.872 4.527 0.001 0.000 0.308 261 F C 1.376 176.985 175.800 -0.318 0.000 1.093 261 F CA 0.205 57.917 58.000 -0.480 0.000 1.244 261 F CB 0.877 39.513 39.000 -0.608 0.000 1.052 261 F HN 0.267 nan 8.300 nan 0.000 0.573 262 G N 1.676 110.361 108.800 -0.193 0.000 2.198 262 G HA2 -0.320 3.651 3.960 0.018 0.000 0.260 262 G HA3 -0.320 3.651 3.960 0.018 0.000 0.260 262 G C 0.085 174.918 174.900 -0.112 0.000 1.025 262 G CA -0.204 44.820 45.100 -0.127 0.000 0.769 262 G HN 0.293 nan 8.290 nan 0.000 0.507 263 L N 1.985 123.146 121.223 -0.103 0.000 2.361 263 L HA 0.329 4.680 4.340 0.018 0.000 0.278 263 L C -1.221 175.536 176.870 -0.188 0.000 1.113 263 L CA -1.885 52.888 54.840 -0.111 0.000 0.849 263 L CB 0.842 42.895 42.059 -0.011 0.000 1.155 263 L HN 0.013 nan 8.230 nan 0.000 0.452 264 P HA 0.050 nan 4.420 nan 0.000 0.274 264 P C 0.600 177.586 177.300 -0.524 0.000 1.231 264 P CA -0.313 62.454 63.100 -0.554 0.000 0.790 264 P CB 1.006 32.041 31.700 -1.108 0.000 0.951 265 G N 1.487 110.107 108.800 -0.300 0.000 2.448 265 G HA2 -0.200 3.771 3.960 0.018 0.000 0.219 265 G HA3 -0.200 3.771 3.960 0.018 0.000 0.219 265 G C 1.146 176.018 174.900 -0.047 0.000 1.127 265 G CA -0.032 45.017 45.100 -0.085 0.000 0.766 265 G HN 0.737 nan 8.290 nan 0.000 0.552 266 W N 0.500 121.828 121.300 0.048 0.000 2.905 266 W HA 0.594 5.268 4.660 0.022 0.000 0.251 266 W C 0.785 177.304 176.519 0.000 0.000 1.305 266 W CA -0.445 56.914 57.345 0.023 0.000 1.465 266 W CB -0.689 28.783 29.460 0.021 0.000 1.122 266 W HN 0.233 nan 8.180 nan 0.000 0.659 267 A N 2.202 124.854 122.820 -0.281 0.000 2.483 267 A HA 0.310 4.641 4.320 0.018 0.000 0.238 267 A C 0.138 177.702 177.584 -0.032 0.000 1.070 267 A CA -0.237 51.684 52.037 -0.193 0.000 0.770 267 A CB 0.515 19.294 19.000 -0.369 0.000 1.008 267 A HN 0.038 nan 8.150 nan 0.000 0.497 268 V N 2.440 122.341 119.914 -0.022 0.000 2.470 268 V HA 0.274 4.405 4.120 0.018 0.000 0.276 268 V C 1.376 177.493 176.094 0.038 0.000 1.040 268 V CA 0.672 62.983 62.300 0.018 0.000 1.008 268 V CB 0.341 32.176 31.823 0.020 0.000 0.990 268 V HN 1.099 nan 8.190 nan 0.000 0.477 269 A N 4.142 126.998 122.820 0.060 0.000 1.903 269 A HA 0.193 4.524 4.320 0.018 0.000 0.213 269 A C 1.236 178.872 177.584 0.087 0.000 1.185 269 A CA 0.983 53.071 52.037 0.086 0.000 0.628 269 A CB 0.155 19.212 19.000 0.096 0.000 0.830 269 A HN 0.761 nan 8.150 nan 0.000 0.446 270 S N -0.089 115.656 115.700 0.075 0.000 2.750 270 S HA 0.469 4.950 4.470 0.018 0.000 0.276 270 S C -0.742 173.905 174.600 0.078 0.000 1.165 270 S CA -0.538 57.711 58.200 0.082 0.000 1.047 270 S CB 0.888 64.130 63.200 0.071 0.000 1.056 270 S HN 0.271 nan 8.310 nan 0.000 0.481 271 S N 3.498 119.259 115.700 0.101 0.000 2.549 271 S HA 0.330 4.811 4.470 0.018 0.000 0.286 271 S C 0.204 174.922 174.600 0.197 0.000 1.314 271 S CA 0.002 58.250 58.200 0.079 0.000 1.062 271 S CB -0.497 62.804 63.200 0.167 0.000 0.865 271 S HN 0.851 nan 8.310 nan 0.000 0.498 272 F N -0.049 119.932 119.950 0.052 0.000 3.048 272 F HA -0.279 4.259 4.527 0.017 0.000 0.287 272 F C 1.769 177.583 175.800 0.024 0.000 0.796 272 F CA 0.611 58.634 58.000 0.039 0.000 1.111 272 F CB -1.871 37.148 39.000 0.032 0.000 1.320 272 F HN 0.767 nan 8.300 nan 0.000 0.430 273 G N -0.187 108.692 108.800 0.131 0.000 2.443 273 G HA2 -0.224 3.747 3.960 0.018 0.000 0.219 273 G HA3 -0.224 3.747 3.960 0.018 0.000 0.219 273 G C 1.457 176.398 174.900 0.068 0.000 1.131 273 G CA 0.959 46.109 45.100 0.083 0.000 0.775 273 G HN 0.397 nan 8.290 nan 0.000 0.547 274 N N 0.254 119.030 118.700 0.126 0.000 2.463 274 N HA 0.037 4.788 4.740 0.018 0.000 0.181 274 N C 1.873 177.497 175.510 0.191 0.000 1.078 274 N CA 0.224 53.416 53.050 0.236 0.000 0.902 274 N CB 0.007 38.617 38.487 0.206 0.000 0.970 274 N HN 0.186 nan 8.380 nan 0.000 0.451 275 M N 0.423 120.091 119.600 0.114 0.000 2.659 275 M HA 0.085 4.576 4.480 0.018 0.000 0.243 275 M C 1.649 177.944 176.300 -0.010 0.000 1.111 275 M CA 0.404 55.762 55.300 0.096 0.000 1.070 275 M CB -0.801 31.898 32.600 0.165 0.000 1.525 275 M HN 0.190 nan 8.290 nan 0.000 0.517 276 I N -2.775 117.695 120.570 -0.166 0.000 3.111 276 I HA -0.060 4.121 4.170 0.018 0.000 0.272 276 I C -0.181 175.730 176.117 -0.343 0.000 1.268 276 I CA 0.353 61.473 61.300 -0.300 0.000 1.467 276 I CB -0.406 37.333 38.000 -0.435 0.000 1.087 276 I HN -0.063 nan 8.210 nan 0.000 0.467 277 Y N 1.723 122.037 120.300 0.024 0.000 2.335 277 Y HA 0.535 5.095 4.550 0.018 0.000 0.339 277 Y C 1.724 177.634 175.900 0.017 0.000 0.987 277 Y CA -0.289 57.820 58.100 0.015 0.000 1.140 277 Y CB 1.279 39.746 38.460 0.011 0.000 1.173 277 Y HN -0.007 nan 8.280 nan 0.000 0.486 278 K N 2.055 122.541 120.400 0.143 0.000 2.074 278 K HA -0.223 4.108 4.320 0.018 0.000 0.209 278 K C 1.820 178.472 176.600 0.086 0.000 1.048 278 K CA 2.098 58.437 56.287 0.086 0.000 0.926 278 K CB -1.341 31.195 32.500 0.060 0.000 0.713 278 K HN 0.859 nan 8.250 nan 0.000 0.444 279 E N 1.819 122.076 120.200 0.096 0.000 2.106 279 E HA -0.177 4.184 4.350 0.018 0.000 0.192 279 E C 2.215 178.854 176.600 0.066 0.000 0.984 279 E CA 1.437 57.875 56.400 0.062 0.000 0.806 279 E CB -0.413 29.309 29.700 0.036 0.000 0.750 279 E HN 0.633 nan 8.360 nan 0.000 0.458 280 K N -0.172 120.291 120.400 0.104 0.000 2.097 280 K HA -0.025 4.306 4.320 0.018 0.000 0.205 280 K C 2.326 178.979 176.600 0.089 0.000 1.050 280 K CA 1.008 57.355 56.287 0.100 0.000 0.938 280 K CB -0.120 32.477 32.500 0.162 0.000 0.718 280 K HN 0.282 nan 8.250 nan 0.000 0.442 281 R N 1.137 121.693 120.500 0.093 0.000 2.115 281 R HA -0.086 4.265 4.340 0.018 0.000 0.230 281 R C 2.091 178.424 176.300 0.055 0.000 1.111 281 R CA 1.039 57.183 56.100 0.074 0.000 0.976 281 R CB -0.059 30.279 30.300 0.063 0.000 0.870 281 R HN 0.371 nan 8.270 nan 0.000 0.445 282 E N 0.036 120.265 120.200 0.049 0.000 2.204 282 E HA -0.113 4.248 4.350 0.018 0.000 0.194 282 E C 1.749 178.368 176.600 0.031 0.000 0.989 282 E CA 1.491 57.912 56.400 0.036 0.000 0.824 282 E CB 0.129 29.847 29.700 0.031 0.000 0.756 282 E HN 0.293 nan 8.360 nan 0.000 0.477 283 S N -0.108 115.612 115.700 0.034 0.000 2.511 283 S HA 0.074 4.555 4.470 0.018 0.000 0.214 283 S C 0.749 175.367 174.600 0.029 0.000 0.997 283 S CA -0.487 57.728 58.200 0.026 0.000 0.908 283 S CB 0.423 63.636 63.200 0.021 0.000 0.803 283 S HN 0.017 nan 8.310 nan 0.000 0.504 284 V N 4.131 124.068 119.914 0.040 0.000 2.655 284 V HA 0.439 4.570 4.120 0.018 0.000 0.300 284 V C 0.487 176.604 176.094 0.038 0.000 1.044 284 V CA 0.108 62.433 62.300 0.043 0.000 1.095 284 V CB 0.888 32.749 31.823 0.063 0.000 0.952 284 V HN 0.717 nan 8.190 nan 0.000 0.485 285 S N 6.888 122.607 115.700 0.032 0.000 2.652 285 S HA 0.411 4.892 4.470 0.018 0.000 0.270 285 S C 0.943 175.566 174.600 0.037 0.000 1.243 285 S CA -0.699 57.517 58.200 0.028 0.000 0.999 285 S CB 1.390 64.601 63.200 0.018 0.000 0.973 285 S HN 0.693 nan 8.310 nan 0.000 0.544 286 K N 1.528 121.948 120.400 0.032 0.000 2.074 286 K HA -0.127 4.204 4.320 0.018 0.000 0.209 286 K C 1.864 178.490 176.600 0.043 0.000 1.048 286 K CA 1.875 58.184 56.287 0.037 0.000 0.926 286 K CB -0.813 31.701 32.500 0.023 0.000 0.713 286 K HN 0.762 nan 8.250 nan 0.000 0.444 287 E N 0.839 121.058 120.200 0.031 0.000 2.106 287 E HA -0.126 4.235 4.350 0.018 0.000 0.192 287 E C 1.642 178.264 176.600 0.036 0.000 0.984 287 E CA 1.125 57.543 56.400 0.031 0.000 0.806 287 E CB -0.127 29.581 29.700 0.013 0.000 0.750 287 E HN 0.257 nan 8.360 nan 0.000 0.458 288 D N 0.189 120.607 120.400 0.029 0.000 2.117 288 D HA -0.124 4.527 4.640 0.018 0.000 0.197 288 D C 1.947 178.270 176.300 0.038 0.000 0.987 288 D CA 0.785 54.796 54.000 0.019 0.000 0.829 288 D CB -0.201 40.607 40.800 0.012 0.000 0.961 288 D HN 0.176 nan 8.370 nan 0.000 0.460 289 L N 0.602 121.876 121.223 0.086 0.000 2.083 289 L HA -0.124 4.227 4.340 0.018 0.000 0.209 289 L C 2.493 179.486 176.870 0.204 0.000 1.083 289 L CA 1.006 55.952 54.840 0.176 0.000 0.752 289 L CB -0.355 41.822 42.059 0.196 0.000 0.899 289 L HN -0.017 nan 8.230 nan 0.000 0.433 290 A N 0.053 122.964 122.820 0.152 0.000 1.873 290 A HA -0.233 4.098 4.320 0.018 0.000 0.215 290 A C 2.344 180.095 177.584 0.279 0.000 1.186 290 A CA 1.642 53.802 52.037 0.206 0.000 0.616 290 A CB -0.438 18.653 19.000 0.150 0.000 0.823 290 A HN 0.252 nan 8.150 nan 0.000 0.442 291 R N 0.304 120.891 120.500 0.145 0.000 2.081 291 R HA -0.020 4.331 4.340 0.018 0.000 0.235 291 R C 2.122 178.451 176.300 0.047 0.000 1.131 291 R CA 1.912 58.060 56.100 0.080 0.000 0.960 291 R CB -0.978 29.325 30.300 0.006 0.000 0.856 291 R HN 0.398 nan 8.270 nan 0.000 0.436 292 A N -0.903 121.906 122.820 -0.020 0.000 1.933 292 A HA -0.130 4.201 4.320 0.018 0.000 0.218 292 A C 2.149 179.690 177.584 -0.071 0.000 1.175 292 A CA 2.043 53.948 52.037 -0.220 0.000 0.628 292 A CB -0.947 17.705 19.000 -0.580 0.000 0.814 292 A HN 0.475 nan 8.150 nan 0.000 0.444 293 T N 0.079 114.800 114.554 0.278 0.000 2.708 293 T HA -0.133 4.228 4.350 0.018 0.000 0.266 293 T C 1.836 176.807 174.700 0.452 0.000 1.037 293 T CA 1.490 63.910 62.100 0.532 0.000 1.146 293 T CB -0.384 68.818 68.868 0.558 0.000 0.865 293 T HN 0.285 nan 8.240 nan 0.000 0.435 294 L N 1.268 122.732 121.223 0.400 0.000 2.017 294 L HA -0.028 4.323 4.340 0.018 0.000 0.208 294 L C 2.472 179.400 176.870 0.095 0.000 1.073 294 L CA 1.485 56.387 54.840 0.104 0.000 0.745 294 L CB -0.734 41.245 42.059 -0.133 0.000 0.894 294 L HN 0.075 nan 8.230 nan 0.000 0.432 295 V N -0.914 119.043 119.914 0.070 0.000 2.358 295 V HA -0.279 3.852 4.120 0.018 0.000 0.246 295 V C 2.447 178.601 176.094 0.100 0.000 1.047 295 V CA 2.102 64.430 62.300 0.047 0.000 1.035 295 V CB -0.876 30.937 31.823 -0.017 0.000 0.658 295 V HN 0.541 nan 8.190 nan 0.000 0.452 296 T N 0.409 115.033 114.554 0.118 0.000 2.708 296 T HA -0.131 4.230 4.350 0.018 0.000 0.266 296 T C 1.886 176.691 174.700 0.176 0.000 1.037 296 T CA 1.542 63.739 62.100 0.163 0.000 1.146 296 T CB -0.199 68.820 68.868 0.253 0.000 0.865 296 T HN 0.193 nan 8.240 nan 0.000 0.435 297 I N 2.139 122.816 120.570 0.179 0.000 2.202 297 I HA -0.129 4.052 4.170 0.018 0.000 0.242 297 I C 2.968 179.149 176.117 0.108 0.000 1.091 297 I CA 1.869 63.244 61.300 0.126 0.000 1.368 297 I CB -1.729 36.338 38.000 0.113 0.000 1.058 297 I HN 0.452 nan 8.210 nan 0.000 0.410 298 T N -1.184 113.459 114.554 0.147 0.000 2.857 298 T HA -0.068 4.293 4.350 0.018 0.000 0.266 298 T C 1.731 176.564 174.700 0.221 0.000 1.048 298 T CA 0.955 63.162 62.100 0.178 0.000 1.139 298 T CB -0.399 68.581 68.868 0.186 0.000 0.874 298 T HN 0.125 nan 8.240 nan 0.000 0.455 299 N N 2.133 120.981 118.700 0.248 0.000 2.120 299 N HA -0.071 4.680 4.740 0.018 0.000 0.188 299 N C 1.885 177.652 175.510 0.427 0.000 1.024 299 N CA 1.415 54.700 53.050 0.391 0.000 0.852 299 N CB -0.810 37.878 38.487 0.336 0.000 1.003 299 N HN 0.530 nan 8.380 nan 0.000 0.424 300 N N 0.744 119.590 118.700 0.243 0.000 2.120 300 N HA 0.003 4.754 4.740 0.018 0.000 0.188 300 N C 1.665 177.195 175.510 0.033 0.000 1.024 300 N CA 0.830 53.945 53.050 0.108 0.000 0.852 300 N CB -0.114 38.425 38.487 0.086 0.000 1.003 300 N HN 0.208 nan 8.380 nan 0.000 0.424 301 I N -0.340 120.282 120.570 0.086 0.000 2.226 301 I HA -0.154 4.027 4.170 0.018 0.000 0.245 301 I C 2.317 178.516 176.117 0.138 0.000 1.100 301 I CA 1.237 62.594 61.300 0.095 0.000 1.374 301 I CB -0.710 37.367 38.000 0.129 0.000 1.057 301 I HN 0.280 nan 8.210 nan 0.000 0.413 302 G N -0.396 108.527 108.800 0.206 0.000 2.422 302 G HA2 -0.296 3.675 3.960 0.018 0.000 0.218 302 G HA3 -0.296 3.675 3.960 0.018 0.000 0.218 302 G C 1.772 176.682 174.900 0.018 0.000 1.146 302 G CA 1.097 46.362 45.100 0.274 0.000 0.769 302 G HN 0.395 nan 8.290 nan 0.000 0.547 303 S N -0.363 115.062 115.700 -0.458 0.000 2.355 303 S HA -0.101 4.380 4.470 0.018 0.000 0.222 303 S C 2.527 176.854 174.600 -0.456 0.000 1.031 303 S CA 1.535 59.091 58.200 -1.074 0.000 0.993 303 S CB -0.331 61.903 63.200 -1.610 0.000 0.859 303 S HN 0.121 nan 8.310 nan 0.000 0.453 304 V N 2.323 122.080 119.914 -0.260 0.000 2.343 304 V HA -0.143 3.988 4.120 0.018 0.000 0.247 304 V C 2.909 178.944 176.094 -0.097 0.000 1.051 304 V CA 1.843 64.053 62.300 -0.149 0.000 1.036 304 V CB -1.423 30.347 31.823 -0.089 0.000 0.654 304 V HN 0.622 nan 8.190 nan 0.000 0.451 305 A N -0.047 122.748 122.820 -0.042 0.000 1.902 305 A HA -0.232 4.099 4.320 0.018 0.000 0.217 305 A C 2.435 180.004 177.584 -0.025 0.000 1.181 305 A CA 1.817 53.839 52.037 -0.025 0.000 0.623 305 A CB -0.573 18.465 19.000 0.064 0.000 0.818 305 A HN 0.384 nan 8.150 nan 0.000 0.443 306 R N -0.405 120.094 120.500 -0.002 0.000 2.081 306 R HA -0.078 4.273 4.340 0.018 0.000 0.235 306 R C 2.049 178.334 176.300 -0.026 0.000 1.131 306 R CA 2.060 58.169 56.100 0.015 0.000 0.960 306 R CB -0.481 29.865 30.300 0.076 0.000 0.856 306 R HN 0.613 nan 8.270 nan 0.000 0.436 307 M N -0.579 118.978 119.600 -0.072 0.000 2.175 307 M HA -0.173 4.318 4.480 0.018 0.000 0.264 307 M C 2.602 178.872 176.300 -0.049 0.000 1.063 307 M CA 1.263 56.524 55.300 -0.065 0.000 1.119 307 M CB -0.215 32.326 32.600 -0.099 0.000 1.377 307 M HN 0.206 nan 8.290 nan 0.000 0.415 308 C N 0.329 119.595 119.300 -0.057 0.000 2.432 308 C HA -0.138 4.333 4.460 0.018 0.000 0.277 308 C C 3.070 178.034 174.990 -0.044 0.000 1.249 308 C CA 1.134 60.122 59.018 -0.051 0.000 1.725 308 C CB -1.289 26.412 27.740 -0.065 0.000 2.028 308 C HN 0.650 nan 8.230 nan 0.000 0.477 309 A N 0.273 123.064 122.820 -0.048 0.000 1.908 309 A HA -0.142 4.189 4.320 0.018 0.000 0.218 309 A C 2.287 179.859 177.584 -0.020 0.000 1.181 309 A CA 2.385 54.398 52.037 -0.041 0.000 0.627 309 A CB -0.837 18.139 19.000 -0.039 0.000 0.818 309 A HN 0.381 nan 8.150 nan 0.000 0.445 310 V N 0.839 120.744 119.914 -0.014 0.000 2.261 310 V HA -0.288 3.843 4.120 0.018 0.000 0.246 310 V C 2.496 178.587 176.094 -0.005 0.000 1.047 310 V CA 2.454 64.750 62.300 -0.006 0.000 1.015 310 V CB -1.103 30.718 31.823 -0.004 0.000 0.642 310 V HN 0.787 nan 8.190 nan 0.000 0.446 311 N N 0.272 118.965 118.700 -0.010 0.000 2.166 311 N HA -0.188 4.563 4.740 0.018 0.000 0.186 311 N C 1.709 177.222 175.510 0.005 0.000 1.019 311 N CA 1.472 54.519 53.050 -0.006 0.000 0.856 311 N CB -0.145 38.334 38.487 -0.012 0.000 0.993 311 N HN 0.418 nan 8.380 nan 0.000 0.426 312 E N 0.615 120.818 120.200 0.005 0.000 2.435 312 E HA -0.010 4.351 4.350 0.018 0.000 0.195 312 E C -0.111 176.513 176.600 0.040 0.000 1.029 312 E CA 0.190 56.607 56.400 0.029 0.000 0.865 312 E CB 0.008 29.716 29.700 0.014 0.000 0.833 312 E HN 0.389 nan 8.360 nan 0.000 0.510 313 K N 0.286 120.698 120.400 0.019 0.000 3.150 313 K HA -0.183 4.148 4.320 0.018 0.000 0.267 313 K C -0.482 176.131 176.600 0.021 0.000 1.028 313 K CA 0.397 56.697 56.287 0.021 0.000 0.753 313 K CB -1.683 30.834 32.500 0.027 0.000 1.288 313 K HN 0.167 nan 8.250 nan 0.000 0.473 314 I N 1.460 122.030 120.570 0.001 0.000 2.466 314 I HA 0.104 4.285 4.170 0.018 0.000 0.289 314 I C 0.712 176.812 176.117 -0.028 0.000 1.026 314 I CA -0.802 60.489 61.300 -0.015 0.000 1.078 314 I CB 1.490 39.460 38.000 -0.049 0.000 1.249 314 I HN 0.161 nan 8.210 nan 0.000 0.429 315 N N 5.328 124.017 118.700 -0.019 0.000 2.214 315 N HA 0.113 4.864 4.740 0.018 0.000 0.214 315 N C -0.087 175.394 175.510 -0.048 0.000 1.132 315 N CA -0.344 52.692 53.050 -0.023 0.000 0.856 315 N CB 0.356 38.843 38.487 -0.000 0.000 1.020 315 N HN 0.446 nan 8.380 nan 0.000 0.509 316 R N 0.245 120.701 120.500 -0.073 0.000 2.360 316 R HA 0.503 4.854 4.340 0.018 0.000 0.318 316 R C -1.249 174.934 176.300 -0.195 0.000 0.950 316 R CA -0.659 55.360 56.100 -0.135 0.000 0.837 316 R CB 2.058 32.309 30.300 -0.081 0.000 1.165 316 R HN -0.086 nan 8.270 nan 0.000 0.458 317 V N 4.268 124.033 119.914 -0.248 0.000 2.326 317 V HA 0.262 4.393 4.120 0.018 0.000 0.281 317 V C -0.290 175.553 176.094 -0.419 0.000 1.015 317 V CA -0.791 61.315 62.300 -0.323 0.000 0.823 317 V CB 1.630 33.299 31.823 -0.256 0.000 1.009 317 V HN 0.450 nan 8.190 nan 0.000 0.436 318 V N 6.304 125.938 119.914 -0.467 0.000 2.532 318 V HA 0.651 4.782 4.120 0.018 0.000 0.295 318 V C -0.983 174.796 176.094 -0.526 0.000 1.041 318 V CA -0.332 61.720 62.300 -0.414 0.000 0.926 318 V CB 1.687 33.336 31.823 -0.290 0.000 0.992 318 V HN 0.650 nan 8.190 nan 0.000 0.457 319 F N 5.804 125.570 119.950 -0.307 0.000 2.444 319 F HA 0.743 5.281 4.527 0.017 0.000 0.342 319 F C 0.204 176.048 175.800 0.073 0.000 1.121 319 F CA -0.439 57.502 58.000 -0.098 0.000 0.997 319 F CB 1.963 40.926 39.000 -0.062 0.000 1.130 319 F HN 0.515 nan 8.300 nan 0.000 0.454 320 V N -0.065 119.995 119.914 0.244 0.000 3.156 320 V HA 1.096 5.227 4.120 0.018 0.000 0.310 320 V C -0.210 176.026 176.094 0.236 0.000 1.234 320 V CA -0.761 61.690 62.300 0.252 0.000 1.065 320 V CB 1.299 33.247 31.823 0.207 0.000 1.088 320 V HN 1.339 nan 8.190 nan 0.000 0.451 321 G N 1.446 110.365 108.800 0.199 0.000 2.459 321 G HA2 0.024 3.995 3.960 0.018 0.000 0.685 321 G HA3 0.024 3.995 3.960 0.018 0.000 0.685 321 G C -0.220 174.776 174.900 0.160 0.000 1.303 321 G CA 0.118 45.313 45.100 0.158 0.000 0.907 321 G HN 2.020 nan 8.290 nan 0.000 0.632 322 N N -0.482 118.282 118.700 0.107 0.000 2.381 322 N HA -0.047 4.704 4.740 0.018 0.000 0.182 322 N C 1.870 177.473 175.510 0.155 0.000 1.025 322 N CA 2.064 55.166 53.050 0.086 0.000 0.888 322 N CB -0.215 38.278 38.487 0.009 0.000 0.965 322 N HN 0.683 nan 8.380 nan 0.000 0.438 323 F N 0.940 120.897 119.950 0.011 0.000 2.250 323 F HA 0.028 4.567 4.527 0.019 0.000 0.301 323 F C 1.373 177.341 175.800 0.279 0.000 1.077 323 F CA 1.008 59.065 58.000 0.095 0.000 1.348 323 F CB 0.166 39.211 39.000 0.075 0.000 1.040 323 F HN 0.034 nan 8.300 nan 0.000 0.509 324 L N -0.401 120.934 121.223 0.187 0.000 2.607 324 L HA 0.134 4.485 4.340 0.018 0.000 0.228 324 L C 1.790 178.691 176.870 0.051 0.000 1.123 324 L CA 0.117 54.996 54.840 0.065 0.000 0.890 324 L CB -0.348 41.826 42.059 0.191 0.000 1.103 324 L HN -0.004 nan 8.230 nan 0.000 0.468 325 R N -0.790 119.777 120.500 0.111 0.000 2.276 325 R HA 0.065 4.416 4.340 0.018 0.000 0.196 325 R C 1.490 177.815 176.300 0.041 0.000 0.961 325 R CA 0.169 56.313 56.100 0.073 0.000 1.024 325 R CB 0.393 30.737 30.300 0.073 0.000 0.940 325 R HN 0.158 nan 8.270 nan 0.000 0.480 326 V N 0.529 120.453 119.914 0.017 0.000 2.943 326 V HA 0.027 4.158 4.120 0.018 0.000 0.211 326 V C 0.442 176.453 176.094 -0.139 0.000 1.187 326 V CA 0.376 62.626 62.300 -0.083 0.000 1.278 326 V CB -0.161 31.532 31.823 -0.216 0.000 1.008 326 V HN 0.150 nan 8.190 nan 0.000 0.509 327 N N 1.051 119.612 118.700 -0.231 0.000 2.524 327 N HA 0.190 4.941 4.740 0.018 0.000 0.283 327 N C 1.004 176.390 175.510 -0.205 0.000 1.142 327 N CA 0.625 53.548 53.050 -0.212 0.000 0.984 327 N CB 1.288 39.624 38.487 -0.251 0.000 1.155 327 N HN 0.556 nan 8.380 nan 0.000 0.467 328 T N -1.127 113.324 114.554 -0.171 0.000 3.098 328 T HA -0.115 4.246 4.350 0.018 0.000 0.266 328 T C 1.695 176.215 174.700 -0.299 0.000 1.145 328 T CA 0.439 62.423 62.100 -0.193 0.000 1.092 328 T CB -0.169 68.625 68.868 -0.123 0.000 0.908 328 T HN 0.339 nan 8.240 nan 0.000 0.526 329 L N 1.722 122.775 121.223 -0.282 0.000 2.012 329 L HA -0.004 4.347 4.340 0.018 0.000 0.210 329 L C 2.607 179.286 176.870 -0.318 0.000 1.073 329 L CA 1.803 56.467 54.840 -0.295 0.000 0.748 329 L CB -1.125 40.780 42.059 -0.257 0.000 0.891 329 L HN 0.249 nan 8.230 nan 0.000 0.431 330 S N -0.519 114.957 115.700 -0.374 0.000 2.359 330 S HA -0.274 4.207 4.470 0.018 0.000 0.223 330 S C 1.932 176.387 174.600 -0.241 0.000 1.039 330 S CA 2.216 60.168 58.200 -0.412 0.000 1.042 330 S CB -0.396 62.363 63.200 -0.735 0.000 0.915 330 S HN 0.485 nan 8.310 nan 0.000 0.439 331 M N 0.759 120.179 119.600 -0.300 0.000 2.117 331 M HA -0.138 4.353 4.480 0.018 0.000 0.262 331 M C 2.127 178.206 176.300 -0.367 0.000 1.065 331 M CA 1.438 56.504 55.300 -0.389 0.000 1.114 331 M CB -0.407 31.764 32.600 -0.714 0.000 1.361 331 M HN 0.196 nan 8.290 nan 0.000 0.408 332 K N 0.291 120.373 120.400 -0.529 0.000 2.148 332 K HA -0.060 4.271 4.320 0.018 0.000 0.204 332 K C 1.848 178.328 176.600 -0.199 0.000 1.050 332 K CA 1.005 56.963 56.287 -0.548 0.000 0.942 332 K CB -0.157 31.972 32.500 -0.618 0.000 0.724 332 K HN 0.350 nan 8.250 nan 0.000 0.446 333 L N 0.722 121.857 121.223 -0.147 0.000 2.109 333 L HA -0.143 4.208 4.340 0.018 0.000 0.207 333 L C 2.258 179.187 176.870 0.098 0.000 1.086 333 L CA 0.889 55.718 54.840 -0.019 0.000 0.760 333 L CB -0.411 41.620 42.059 -0.048 0.000 0.910 333 L HN 0.160 nan 8.230 nan 0.000 0.437 334 L N -0.200 121.052 121.223 0.049 0.000 2.046 334 L HA -0.187 4.164 4.340 0.018 0.000 0.208 334 L C 2.927 179.804 176.870 0.013 0.000 1.077 334 L CA 1.192 56.026 54.840 -0.010 0.000 0.747 334 L CB -0.743 41.204 42.059 -0.187 0.000 0.896 334 L HN 0.225 nan 8.230 nan 0.000 0.432 335 A N -0.520 122.390 122.820 0.150 0.000 1.883 335 A HA -0.310 4.021 4.320 0.018 0.000 0.217 335 A C 2.219 179.925 177.584 0.203 0.000 1.186 335 A CA 1.902 54.086 52.037 0.245 0.000 0.624 335 A CB -0.998 18.246 19.000 0.407 0.000 0.822 335 A HN 0.499 nan 8.150 nan 0.000 0.444 336 Y N 0.591 120.929 120.300 0.064 0.000 2.145 336 Y HA -0.113 4.448 4.550 0.019 0.000 0.286 336 Y C 2.652 178.625 175.900 0.121 0.000 1.145 336 Y CA 1.536 59.672 58.100 0.059 0.000 1.148 336 Y CB -0.601 37.851 38.460 -0.014 0.000 0.981 336 Y HN 0.308 nan 8.280 nan 0.000 0.507 337 A N 0.128 123.070 122.820 0.204 0.000 1.877 337 A HA -0.197 4.134 4.320 0.018 0.000 0.216 337 A C 2.202 179.968 177.584 0.304 0.000 1.186 337 A CA 1.833 54.009 52.037 0.231 0.000 0.620 337 A CB -1.286 17.933 19.000 0.366 0.000 0.822 337 A HN 0.545 nan 8.150 nan 0.000 0.443 338 L N 0.217 121.587 121.223 0.246 0.000 2.046 338 L HA -0.161 4.190 4.340 0.018 0.000 0.208 338 L C 1.991 178.972 176.870 0.186 0.000 1.077 338 L CA 2.627 57.627 54.840 0.266 0.000 0.747 338 L CB -0.616 41.578 42.059 0.225 0.000 0.896 338 L HN 0.558 nan 8.230 nan 0.000 0.432 339 D N -2.233 118.227 120.400 0.101 0.000 2.123 339 D HA -0.320 4.331 4.640 0.018 0.000 0.196 339 D C 2.118 178.402 176.300 -0.027 0.000 0.992 339 D CA 1.505 55.527 54.000 0.036 0.000 0.833 339 D CB -0.230 40.583 40.800 0.022 0.000 0.954 339 D HN 0.480 nan 8.370 nan 0.000 0.455 340 Y N -0.509 119.649 120.300 -0.237 0.000 2.089 340 Y HA -0.186 4.375 4.550 0.018 0.000 0.282 340 Y C 1.748 177.532 175.900 -0.194 0.000 1.139 340 Y CA 1.848 59.752 58.100 -0.325 0.000 1.123 340 Y CB -0.645 37.452 38.460 -0.604 0.000 0.980 340 Y HN 0.106 nan 8.280 nan 0.000 0.493 341 W N 0.244 121.539 121.300 -0.008 0.000 2.402 341 W HA -0.110 4.558 4.660 0.014 0.000 0.286 341 W C 2.691 179.144 176.519 -0.110 0.000 1.221 341 W CA 1.420 58.726 57.345 -0.064 0.000 1.257 341 W CB -0.545 28.978 29.460 0.106 0.000 1.120 341 W HN 0.244 nan 8.180 nan 0.000 0.551 342 S N 0.341 116.127 115.700 0.143 0.000 2.603 342 S HA 0.049 4.530 4.470 0.018 0.000 0.220 342 S C 0.697 175.293 174.600 -0.007 0.000 0.967 342 S CA 0.224 58.465 58.200 0.068 0.000 0.920 342 S CB -0.539 62.705 63.200 0.073 0.000 0.773 342 S HN 0.323 nan 8.310 nan 0.000 0.529 343 K N 0.769 121.118 120.400 -0.085 0.000 3.156 343 K HA -0.195 4.136 4.320 0.018 0.000 0.266 343 K C 0.912 177.488 176.600 -0.039 0.000 0.966 343 K CA 0.295 56.521 56.287 -0.102 0.000 0.719 343 K CB -2.284 30.160 32.500 -0.092 0.000 1.333 343 K HN 0.961 nan 8.250 nan 0.000 0.468 344 G N -0.311 108.478 108.800 -0.018 0.000 2.179 344 G HA2 -0.337 3.634 3.960 0.018 0.000 0.260 344 G HA3 -0.337 3.634 3.960 0.018 0.000 0.260 344 G C 0.681 175.592 174.900 0.017 0.000 0.977 344 G CA 0.514 45.621 45.100 0.011 0.000 0.641 344 G HN 0.365 nan 8.290 nan 0.000 0.533 345 Q N -0.566 119.241 119.800 0.013 0.000 2.354 345 Q HA 0.329 4.680 4.340 0.018 0.000 0.203 345 Q C 1.368 177.374 176.000 0.011 0.000 0.933 345 Q CA 0.767 56.578 55.803 0.012 0.000 0.901 345 Q CB 0.334 29.078 28.738 0.011 0.000 1.007 345 Q HN 0.671 nan 8.270 nan 0.000 0.495 346 L N 0.934 122.168 121.223 0.018 0.000 2.362 346 L HA 0.432 4.783 4.340 0.018 0.000 0.271 346 L C -0.342 176.531 176.870 0.004 0.000 1.002 346 L CA -0.699 54.143 54.840 0.005 0.000 0.818 346 L CB 1.936 44.011 42.059 0.026 0.000 1.298 346 L HN -0.266 nan 8.230 nan 0.000 0.420 347 K N 2.033 122.394 120.400 -0.066 0.000 2.235 347 K HA 0.635 4.966 4.320 0.018 0.000 0.266 347 K C -0.396 176.161 176.600 -0.073 0.000 0.980 347 K CA -0.626 55.622 56.287 -0.066 0.000 0.849 347 K CB 2.079 34.408 32.500 -0.285 0.000 1.098 347 K HN 0.651 nan 8.250 nan 0.000 0.445 348 A N 4.571 127.422 122.820 0.052 0.000 2.492 348 A HA 0.207 4.538 4.320 0.018 0.000 0.254 348 A C -0.122 177.272 177.584 -0.317 0.000 1.091 348 A CA -0.152 51.868 52.037 -0.028 0.000 0.768 348 A CB -0.199 18.717 19.000 -0.140 0.000 1.028 348 A HN 0.668 nan 8.150 nan 0.000 0.498 349 L N 2.063 122.987 121.223 -0.497 0.000 2.334 349 L HA 0.730 5.081 4.340 0.018 0.000 0.275 349 L C -0.725 175.604 176.870 -0.902 0.000 1.036 349 L CA -0.414 54.071 54.840 -0.593 0.000 0.807 349 L CB 1.310 43.052 42.059 -0.528 0.000 1.231 349 L HN 0.687 nan 8.230 nan 0.000 0.438 350 F N 1.370 121.106 119.950 -0.357 0.000 2.629 350 F HA 0.671 5.209 4.527 0.018 0.000 0.316 350 F C -0.465 175.067 175.800 -0.448 0.000 1.081 350 F CA -0.743 56.991 58.000 -0.443 0.000 0.954 350 F CB 1.796 40.354 39.000 -0.736 0.000 1.337 350 F HN 0.112 nan 8.300 nan 0.000 0.474 351 L N 1.461 122.735 121.223 0.084 0.000 2.385 351 L HA 0.438 4.789 4.340 0.018 0.000 0.273 351 L C 0.807 177.874 176.870 0.327 0.000 0.990 351 L CA -0.769 54.216 54.840 0.242 0.000 0.821 351 L CB 2.042 44.327 42.059 0.377 0.000 1.279 351 L HN 0.627 nan 8.230 nan 0.000 0.412 352 E N 0.499 120.900 120.200 0.335 0.000 2.110 352 E HA -0.189 4.172 4.350 0.018 0.000 0.193 352 E C 0.755 177.212 176.600 -0.238 0.000 0.988 352 E CA 1.586 58.049 56.400 0.104 0.000 0.804 352 E CB 0.029 29.717 29.700 -0.019 0.000 0.745 352 E HN 0.588 nan 8.360 nan 0.000 0.458 353 H N 0.510 119.424 119.070 -0.261 0.000 2.592 353 H HA 0.098 4.665 4.556 0.018 0.000 0.291 353 H C 0.285 175.110 175.328 -0.839 0.000 1.052 353 H CA -0.116 55.589 56.048 -0.572 0.000 1.175 353 H CB 0.006 29.363 29.762 -0.675 0.000 1.378 353 H HN -0.045 nan 8.280 nan 0.000 0.576 354 E N 0.571 120.546 120.200 -0.376 0.000 2.452 354 E HA 0.049 4.410 4.350 0.018 0.000 0.261 354 E C 1.147 177.568 176.600 -0.299 0.000 0.987 354 E CA 1.008 57.242 56.400 -0.277 0.000 0.926 354 E CB 0.475 30.225 29.700 0.083 0.000 0.934 354 E HN 0.726 nan 8.360 nan 0.000 0.452 355 G N 4.259 112.869 108.800 -0.316 0.000 2.232 355 G HA2 -0.304 3.667 3.960 0.018 0.000 0.226 355 G HA3 -0.304 3.667 3.960 0.018 0.000 0.226 355 G C 0.619 175.175 174.900 -0.574 0.000 0.996 355 G CA 0.279 45.154 45.100 -0.374 0.000 0.626 355 G HN 0.566 nan 8.290 nan 0.000 0.509 356 Y N -0.219 119.875 120.300 -0.344 0.000 2.481 356 Y HA 0.450 5.011 4.550 0.018 0.000 0.247 356 Y C 2.097 177.957 175.900 -0.066 0.000 1.151 356 Y CA -0.353 57.647 58.100 -0.166 0.000 1.238 356 Y CB 0.162 38.538 38.460 -0.139 0.000 1.179 356 Y HN 0.193 nan 8.280 nan 0.000 0.524 357 F N -0.253 119.791 119.950 0.156 0.000 2.186 357 F HA -0.065 4.473 4.527 0.018 0.000 0.299 357 F C 2.409 178.267 175.800 0.097 0.000 1.090 357 F CA 1.245 59.318 58.000 0.121 0.000 1.307 357 F CB -1.162 37.873 39.000 0.058 0.000 1.019 357 F HN 0.053 nan 8.300 nan 0.000 0.489 358 G N -0.126 108.807 108.800 0.221 0.000 2.446 358 G HA2 -0.232 3.739 3.960 0.018 0.000 0.217 358 G HA3 -0.232 3.739 3.960 0.018 0.000 0.217 358 G C 1.954 176.934 174.900 0.134 0.000 1.168 358 G CA 1.127 46.304 45.100 0.128 0.000 0.771 358 G HN 0.466 nan 8.290 nan 0.000 0.551 359 A N -0.067 122.854 122.820 0.170 0.000 1.908 359 A HA 0.045 4.376 4.320 0.018 0.000 0.218 359 A C 2.621 180.343 177.584 0.230 0.000 1.181 359 A CA 2.007 54.171 52.037 0.212 0.000 0.627 359 A CB -0.652 18.535 19.000 0.311 0.000 0.818 359 A HN 0.295 nan 8.150 nan 0.000 0.445 360 V N -0.212 119.873 119.914 0.285 0.000 2.358 360 V HA -0.136 3.995 4.120 0.018 0.000 0.246 360 V C 2.811 178.986 176.094 0.136 0.000 1.047 360 V CA 1.822 64.272 62.300 0.250 0.000 1.035 360 V CB -1.402 30.646 31.823 0.374 0.000 0.658 360 V HN 0.613 nan 8.190 nan 0.000 0.452 361 G N -0.231 108.655 108.800 0.143 0.000 2.418 361 G HA2 -0.226 3.745 3.960 0.018 0.000 0.217 361 G HA3 -0.226 3.745 3.960 0.018 0.000 0.217 361 G C 1.783 176.708 174.900 0.043 0.000 1.158 361 G CA 1.083 46.226 45.100 0.072 0.000 0.771 361 G HN 0.595 nan 8.290 nan 0.000 0.545 362 A N 0.565 123.419 122.820 0.057 0.000 1.908 362 A HA 0.018 4.349 4.320 0.018 0.000 0.218 362 A C 2.396 179.991 177.584 0.019 0.000 1.181 362 A CA 1.555 53.612 52.037 0.033 0.000 0.627 362 A CB -0.515 18.514 19.000 0.048 0.000 0.818 362 A HN 0.425 nan 8.150 nan 0.000 0.445 363 L N -0.543 120.708 121.223 0.048 0.000 2.042 363 L HA -0.168 4.183 4.340 0.018 0.000 0.210 363 L C 2.330 179.201 176.870 0.002 0.000 1.076 363 L CA 1.555 56.413 54.840 0.031 0.000 0.749 363 L CB -0.214 41.899 42.059 0.090 0.000 0.893 363 L HN 0.430 nan 8.230 nan 0.000 0.432 364 L N -0.743 120.467 121.223 -0.022 0.000 2.275 364 L HA -0.078 4.273 4.340 0.018 0.000 0.215 364 L C 2.290 179.186 176.870 0.043 0.000 1.119 364 L CA 0.859 55.692 54.840 -0.012 0.000 0.790 364 L CB -0.782 41.185 42.059 -0.153 0.000 0.919 364 L HN 0.382 nan 8.230 nan 0.000 0.443 365 G N -0.853 107.947 108.800 -0.000 0.000 2.985 365 G HA2 0.002 3.973 3.960 0.018 0.000 0.209 365 G HA3 0.002 3.973 3.960 0.018 0.000 0.209 365 G C 1.547 176.419 174.900 -0.046 0.000 1.165 365 G CA -0.236 44.860 45.100 -0.007 0.000 0.776 365 G HN 0.157 nan 8.290 nan 0.000 0.541 366 L N 0.590 121.750 121.223 -0.105 0.000 2.010 366 L HA -0.056 4.295 4.340 0.018 0.000 0.219 366 L C -0.478 176.261 176.870 -0.219 0.000 1.077 366 L CA 0.757 55.485 54.840 -0.186 0.000 0.773 366 L CB -1.494 40.382 42.059 -0.304 0.000 0.892 366 L HN 0.195 nan 8.230 nan 0.000 0.436 367 P HA 0.000 nan 4.420 nan 0.000 0.216 367 P CA 0.000 62.920 63.100 -0.300 0.000 0.800 367 P CB 0.000 31.467 31.700 -0.389 0.000 0.726