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 2cf6_1_A DATA FIRST_RESID 6 DATA SEQUENCE AERKTTGWAA RDPSGILSPY TYTLRETGPE DVNIRIICCG ICHTDLHQTK DATA SEQUENCE NDLGMSNYPM VPGHEVVGEV VEVGSDVSKF TVGDIVGVGC LVGCCGGCSP DATA SEQUENCE CERDLEQYCP KKIWSYNDVY INGQPTQGGF AKATVVHQKF VVKIPEGMAV DATA SEQUENCE EQAAPLLCAG VTVYSPLSHF GLKQPGLRGG ILGLGGVGHM GVKIAKAMGH DATA SEQUENCE HVTVISSSNK KREEALQDLG ADDYVIGSDQ AKMSELADSL DYVIDTVPVH DATA SEQUENCE HALEPYLSLL KLDGKLILMG VINNPLQFLT PLLMLGRKVI TGSFIGSMKE DATA SEQUENCE TEEMLEFCKE KGLSSIIEVV KMDYVNTAFE RLEKNDVRYR FVVDVEGSNL DATA SEQUENCE DA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.594 177.584 0.016 0.000 1.274 6 A CA 0.000 52.048 52.037 0.018 0.000 0.836 6 A CB 0.000 19.000 19.000 0.000 0.000 0.831 7 E N 1.138 121.341 120.200 0.005 0.000 3.541 7 E HA 0.730 5.080 4.350 0.000 0.000 0.275 7 E C 0.337 176.927 176.600 -0.017 0.000 1.217 7 E CA 0.843 57.242 56.400 -0.002 0.000 1.883 7 E CB 0.270 nan 29.700 nan 0.000 1.954 7 E HN 1.444 nan 8.360 nan 0.000 0.889 8 R N 0.125 120.606 120.500 -0.033 0.000 4.287 8 R HA 0.209 4.549 4.340 0.000 0.000 0.240 8 R C -1.804 174.446 176.300 -0.082 0.000 1.008 8 R CA -0.379 55.692 56.100 -0.049 0.000 1.248 8 R CB 1.281 31.553 30.300 -0.047 0.000 1.227 8 R HN 0.261 nan 8.270 nan 0.000 0.590 9 K N 3.215 123.561 120.400 -0.090 0.000 2.316 9 K HA 0.194 4.514 4.320 0.000 0.000 0.289 9 K C -0.227 176.266 176.600 -0.178 0.000 1.070 9 K CA 0.115 56.322 56.287 -0.133 0.000 0.928 9 K CB 0.780 33.223 32.500 -0.094 0.000 1.039 9 K HN 0.643 nan 8.250 nan 0.000 0.480 10 T N 0.312 114.679 114.554 -0.310 0.000 2.889 10 T HA 0.485 4.835 4.350 0.000 0.000 0.278 10 T C 0.215 174.767 174.700 -0.247 0.000 0.995 10 T CA -0.717 61.208 62.100 -0.292 0.000 0.966 10 T CB 1.611 70.258 68.868 -0.368 0.000 1.237 10 T HN 0.403 nan 8.240 nan 0.000 0.591 11 T N -0.986 113.506 114.554 -0.103 0.000 2.883 11 T HA 0.841 5.191 4.350 0.000 0.000 0.284 11 T C -0.120 174.698 174.700 0.197 0.000 1.041 11 T CA -0.409 61.712 62.100 0.035 0.000 1.007 11 T CB 1.398 70.290 68.868 0.039 0.000 1.220 11 T HN 1.368 nan 8.240 nan 0.000 0.552 12 G N -0.298 108.697 108.800 0.324 0.000 2.351 12 G HA2 0.331 4.291 3.960 0.000 0.000 0.296 12 G HA3 0.331 4.291 3.960 0.000 0.000 0.296 12 G C -2.005 173.200 174.900 0.507 0.000 1.685 12 G CA -1.172 44.196 45.100 0.447 0.000 0.936 12 G HN 0.536 nan 8.290 nan 0.000 0.714 13 W N 0.705 122.117 121.300 0.187 0.000 2.190 13 W HA 0.613 5.273 4.660 0.000 0.000 0.330 13 W C 0.556 177.143 176.519 0.113 0.000 1.299 13 W CA 1.026 58.458 57.345 0.145 0.000 1.215 13 W CB 1.564 31.088 29.460 0.107 0.000 1.147 13 W HN 1.182 nan 8.180 nan 0.000 0.563 14 A N 2.066 124.990 122.820 0.173 0.000 2.540 14 A HA 0.788 5.108 4.320 0.000 0.000 0.297 14 A C -0.811 176.751 177.584 -0.037 0.000 1.056 14 A CA -0.644 51.396 52.037 0.005 0.000 0.700 14 A CB 0.547 19.444 19.000 -0.173 0.000 1.280 14 A HN 0.857 nan 8.150 nan 0.000 0.398 15 A N 0.913 123.729 122.820 -0.006 0.000 2.346 15 A HA 0.737 5.057 4.320 0.000 0.000 0.252 15 A C 0.815 178.407 177.584 0.013 0.000 1.089 15 A CA 0.165 52.222 52.037 0.035 0.000 0.797 15 A CB 0.434 19.555 19.000 0.202 0.000 1.047 15 A HN 0.945 nan 8.150 nan 0.000 0.494 16 R N -1.128 119.233 120.500 -0.231 0.000 2.702 16 R HA 0.136 4.476 4.340 0.000 0.000 0.223 16 R C -0.761 174.958 176.300 -0.967 0.000 0.953 16 R CA 0.658 56.515 56.100 -0.405 0.000 1.068 16 R CB 0.705 30.875 30.300 -0.216 0.000 1.600 16 R HN 0.928 nan 8.270 nan 0.000 0.602 17 D N -1.056 118.727 120.400 -1.028 0.000 2.570 17 D HA 0.254 4.894 4.640 0.000 0.000 0.244 17 D C -2.257 173.664 176.300 -0.632 0.000 1.178 17 D CA -1.751 51.705 54.000 -0.906 0.000 0.881 17 D CB 1.975 42.554 40.800 -0.369 0.000 1.453 17 D HN -0.347 nan 8.370 nan 0.000 0.447 18 P HA -0.282 nan 4.420 nan 0.000 0.224 18 P C 0.473 177.819 177.300 0.077 0.000 0.837 18 P CA 2.169 65.312 63.100 0.072 0.000 1.060 18 P CB -0.217 31.504 31.700 0.035 0.000 0.717 19 S N -0.293 115.417 115.700 0.018 0.000 2.429 19 S HA 0.276 4.746 4.470 0.000 0.000 0.292 19 S C 0.871 175.480 174.600 0.015 0.000 1.183 19 S CA -0.164 58.056 58.200 0.035 0.000 1.088 19 S CB -0.950 62.258 63.200 0.014 0.000 1.018 19 S HN 0.316 nan 8.310 nan 0.000 0.511 20 G N 5.617 114.466 108.800 0.082 0.000 2.843 20 G HA2 0.234 4.194 3.960 0.000 0.000 0.275 20 G HA3 0.234 4.194 3.960 0.000 0.000 0.275 20 G C -0.151 174.766 174.900 0.027 0.000 0.709 20 G CA -0.287 44.870 45.100 0.095 0.000 2.089 20 G HN 0.683 nan 8.290 nan 0.000 0.571 21 I N 1.764 122.320 120.570 -0.025 0.000 2.312 21 I HA 0.231 4.401 4.170 0.000 0.000 0.291 21 I C -0.178 175.908 176.117 -0.053 0.000 1.031 21 I CA -0.820 60.454 61.300 -0.043 0.000 1.293 21 I CB 1.471 39.442 38.000 -0.048 0.000 1.403 21 I HN 0.060 nan 8.210 nan 0.000 0.484 22 L N 7.142 128.347 121.223 -0.031 0.000 2.325 22 L HA 0.302 4.642 4.340 0.000 0.000 0.284 22 L C 0.547 177.378 176.870 -0.066 0.000 1.089 22 L CA 0.632 55.486 54.840 0.023 0.000 0.836 22 L CB 0.343 42.483 42.059 0.135 0.000 1.184 22 L HN 0.579 nan 8.230 nan 0.000 0.444 23 S N 4.828 120.414 115.700 -0.189 0.000 2.661 23 S HA 0.470 4.940 4.470 0.000 0.000 0.265 23 S C -2.281 171.900 174.600 -0.698 0.000 1.225 23 S CA -0.974 56.984 58.200 -0.403 0.000 0.986 23 S CB 0.522 63.589 63.200 -0.221 0.000 1.008 23 S HN 0.390 nan 8.310 nan 0.000 0.565 24 P HA 0.259 nan 4.420 nan 0.000 0.269 24 P C -1.323 175.936 177.300 -0.067 0.000 1.215 24 P CA 0.186 62.963 63.100 -0.539 0.000 0.780 24 P CB 0.202 31.626 31.700 -0.461 0.000 0.898 25 Y N 0.034 120.297 120.300 -0.062 0.000 2.376 25 Y HA 0.342 4.892 4.550 0.000 0.000 0.321 25 Y C -1.405 174.601 175.900 0.176 0.000 1.189 25 Y CA -0.310 57.816 58.100 0.042 0.000 1.069 25 Y CB 1.147 39.630 38.460 0.039 0.000 1.292 25 Y HN 0.181 nan 8.280 nan 0.000 0.430 26 T N 6.841 121.215 114.554 -0.300 0.000 2.824 26 T HA 0.609 4.960 4.350 0.000 0.000 0.280 26 T C -1.662 172.857 174.700 -0.302 0.000 0.995 26 T CA -0.388 61.595 62.100 -0.196 0.000 1.009 26 T CB 0.608 69.387 68.868 -0.149 0.000 0.955 26 T HN 0.530 nan 8.240 nan 0.000 0.452 27 Y N -1.222 118.916 120.300 -0.269 0.000 2.552 27 Y HA 0.610 5.160 4.550 0.000 0.000 0.337 27 Y C -0.557 175.313 175.900 -0.050 0.000 1.094 27 Y CA -1.369 56.626 58.100 -0.175 0.000 1.028 27 Y CB 0.501 38.941 38.460 -0.033 0.000 1.321 27 Y HN 0.413 nan 8.280 nan 0.000 0.456 28 T N 4.675 119.270 114.554 0.069 0.000 2.737 28 T HA 0.342 4.692 4.350 0.000 0.000 0.296 28 T C 0.288 175.030 174.700 0.070 0.000 0.922 28 T CA -0.445 61.661 62.100 0.009 0.000 1.079 28 T CB 0.500 69.383 68.868 0.025 0.000 0.892 28 T HN 0.475 nan 8.240 nan 0.000 0.514 29 L N 2.804 124.017 121.223 -0.017 0.000 2.416 29 L HA 0.340 4.680 4.340 0.000 0.000 0.212 29 L C 1.388 178.283 176.870 0.042 0.000 1.200 29 L CA 0.297 55.152 54.840 0.024 0.000 0.841 29 L CB 0.123 42.155 42.059 -0.045 0.000 1.299 29 L HN 0.631 nan 8.230 nan 0.000 0.538 30 R N -0.539 119.977 120.500 0.028 0.000 2.719 30 R HA 0.568 4.908 4.340 0.000 0.000 0.233 30 R C -0.933 175.370 176.300 0.005 0.000 1.257 30 R CA -0.961 55.154 56.100 0.025 0.000 1.109 30 R CB 0.451 30.763 30.300 0.019 0.000 1.447 30 R HN 0.274 nan 8.270 nan 0.000 0.537 31 E N 1.221 121.427 120.200 0.010 0.000 2.199 31 E HA 0.073 4.423 4.350 0.000 0.000 0.265 31 E C -0.906 175.694 176.600 -0.001 0.000 0.882 31 E CA -0.403 55.998 56.400 0.001 0.000 0.759 31 E CB 2.077 31.780 29.700 0.005 0.000 1.148 31 E HN 0.553 nan 8.360 nan 0.000 0.412 32 T N 1.642 116.190 114.554 -0.011 0.000 3.213 32 T HA 0.344 4.694 4.350 0.000 0.000 0.235 32 T C 0.113 174.810 174.700 -0.005 0.000 0.979 32 T CA 0.468 62.560 62.100 -0.014 0.000 1.308 32 T CB -0.869 67.989 68.868 -0.016 0.000 1.040 32 T HN 0.498 nan 8.240 nan 0.000 0.664 33 G N 4.738 113.535 108.800 -0.005 0.000 2.655 33 G HA2 0.524 4.484 3.960 0.000 0.000 0.296 33 G HA3 0.524 4.484 3.960 0.000 0.000 0.296 33 G C -3.101 171.798 174.900 -0.002 0.000 1.485 33 G CA -1.092 44.009 45.100 0.001 0.000 0.869 33 G HN 0.232 nan 8.290 nan 0.000 0.540 34 P HA 0.283 nan 4.420 nan 0.000 0.275 34 P C 0.331 177.630 177.300 -0.001 0.000 1.310 34 P CA 0.327 63.430 63.100 0.005 0.000 0.904 34 P CB 0.950 32.661 31.700 0.017 0.000 1.381 35 E N -0.287 119.884 120.200 -0.048 0.000 2.876 35 E HA 0.121 4.471 4.350 0.000 0.000 0.208 35 E C -0.609 175.880 176.600 -0.184 0.000 0.981 35 E CA -0.125 56.217 56.400 -0.097 0.000 1.174 35 E CB 0.434 30.046 29.700 -0.147 0.000 1.047 35 E HN 0.125 nan 8.360 nan 0.000 0.477 36 D N 0.205 120.548 120.400 -0.095 0.000 2.268 36 D HA 0.326 4.966 4.640 0.000 0.000 0.249 36 D C -0.592 175.695 176.300 -0.023 0.000 1.008 36 D CA -0.494 53.463 54.000 -0.073 0.000 0.939 36 D CB 2.296 43.058 40.800 -0.063 0.000 1.170 36 D HN -0.191 nan 8.370 nan 0.000 0.468 37 V N 1.858 121.753 119.914 -0.031 0.000 2.487 37 V HA 0.319 4.439 4.120 0.000 0.000 0.298 37 V C -0.251 175.810 176.094 -0.055 0.000 1.028 37 V CA -0.859 61.412 62.300 -0.049 0.000 0.860 37 V CB 1.671 33.418 31.823 -0.126 0.000 0.991 37 V HN 0.439 nan 8.190 nan 0.000 0.427 38 N N 4.582 123.255 118.700 -0.045 0.000 2.424 38 N HA 0.631 5.371 4.740 0.000 0.000 0.271 38 N C -1.288 174.195 175.510 -0.045 0.000 0.985 38 N CA -0.478 52.548 53.050 -0.040 0.000 0.921 38 N CB 1.172 39.641 38.487 -0.029 0.000 1.149 38 N HN 0.589 nan 8.380 nan 0.000 0.492 39 I N 2.027 122.571 120.570 -0.043 0.000 2.603 39 I HA 0.333 4.503 4.170 0.000 0.000 0.300 39 I C -0.095 176.006 176.117 -0.028 0.000 1.017 39 I CA -0.912 60.363 61.300 -0.042 0.000 1.098 39 I CB 1.921 39.890 38.000 -0.051 0.000 1.279 39 I HN 0.380 nan 8.210 nan 0.000 0.437 40 R N 6.869 127.354 120.500 -0.026 0.000 2.207 40 R HA 0.460 4.800 4.340 0.000 0.000 0.334 40 R C -0.920 175.369 176.300 -0.017 0.000 1.013 40 R CA -0.624 55.464 56.100 -0.021 0.000 0.858 40 R CB 0.729 31.016 30.300 -0.022 0.000 1.094 40 R HN 0.574 nan 8.270 nan 0.000 0.457 41 I N 7.244 127.809 120.570 -0.009 0.000 2.406 41 I HA -0.033 4.137 4.170 0.000 0.000 0.293 41 I C 1.565 177.669 176.117 -0.021 0.000 1.101 41 I CA 0.061 61.357 61.300 -0.007 0.000 1.334 41 I CB 0.762 38.771 38.000 0.015 0.000 1.421 41 I HN 0.638 nan 8.210 nan 0.000 0.513 42 I N 5.657 126.212 120.570 -0.025 0.000 2.235 42 I HA -0.092 4.078 4.170 0.000 0.000 0.241 42 I C 0.966 177.055 176.117 -0.047 0.000 1.085 42 I CA 0.910 62.190 61.300 -0.034 0.000 1.378 42 I CB 0.044 38.027 38.000 -0.028 0.000 1.076 42 I HN 0.654 nan 8.210 nan 0.000 0.415 43 C N -1.970 117.305 119.300 -0.042 0.000 2.783 43 C HA 0.659 5.119 4.460 0.000 0.000 0.312 43 C C 0.346 175.311 174.990 -0.042 0.000 1.182 43 C CA -1.680 57.303 59.018 -0.058 0.000 1.432 43 C CB 0.667 28.375 27.740 -0.052 0.000 1.933 43 C HN 0.509 nan 8.230 nan 0.000 0.473 44 C N 2.567 121.828 119.300 -0.066 0.000 2.050 44 C HA 1.037 5.497 4.460 0.000 0.000 0.222 44 C C 0.904 175.895 174.990 0.001 0.000 2.975 44 C CA 0.867 59.879 59.018 -0.011 0.000 1.922 44 C CB 0.922 28.662 27.740 0.000 0.000 2.650 44 C HN 1.911 nan 8.230 nan 0.000 0.318 45 G N 0.102 108.947 108.800 0.076 0.000 2.411 45 G HA2 0.529 4.489 3.960 0.000 0.000 0.295 45 G HA3 0.529 4.489 3.960 0.000 0.000 0.295 45 G C -1.799 173.198 174.900 0.161 0.000 1.542 45 G CA -0.470 44.677 45.100 0.079 0.000 0.814 45 G HN 0.801 nan 8.290 nan 0.000 0.557 46 I N -0.406 120.257 120.570 0.155 0.000 2.740 46 I HA 0.821 4.991 4.170 0.000 0.000 0.303 46 I C 0.502 176.641 176.117 0.037 0.000 1.044 46 I CA -0.993 60.382 61.300 0.124 0.000 1.064 46 I CB 2.126 40.223 38.000 0.162 0.000 1.249 46 I HN 0.991 nan 8.210 nan 0.000 0.433 47 C N 0.580 119.859 119.300 -0.035 0.000 3.295 47 C HA 0.395 4.855 4.460 0.000 0.000 0.341 47 C C 1.104 176.026 174.990 -0.113 0.000 1.418 47 C CA -0.678 58.336 59.018 -0.007 0.000 1.240 47 C CB 1.046 28.832 27.740 0.075 0.000 1.562 47 C HN 0.933 nan 8.230 nan 0.000 0.457 48 H N 0.403 119.397 119.070 -0.127 0.000 2.518 48 H HA -0.020 4.537 4.556 0.000 0.000 0.292 48 H C 1.941 177.081 175.328 -0.314 0.000 1.068 48 H CA 2.386 58.252 56.048 -0.302 0.000 1.275 48 H CB -0.105 29.553 29.762 -0.173 0.000 1.375 48 H HN 0.823 nan 8.280 nan 0.000 0.563 49 T N -0.159 114.433 114.554 0.063 0.000 2.777 49 T HA -0.136 4.214 4.350 0.000 0.000 0.266 49 T C 1.480 176.250 174.700 0.116 0.000 1.040 49 T CA 1.337 63.512 62.100 0.124 0.000 1.141 49 T CB -0.122 68.826 68.868 0.134 0.000 0.868 49 T HN 0.456 nan 8.240 nan 0.000 0.444 50 D N 0.993 121.472 120.400 0.131 0.000 2.263 50 D HA -0.015 4.625 4.640 0.000 0.000 0.208 50 D C 1.826 178.104 176.300 -0.037 0.000 0.971 50 D CA 0.798 54.851 54.000 0.089 0.000 0.867 50 D CB 0.002 40.766 40.800 -0.059 0.000 0.929 50 D HN 0.351 nan 8.370 nan 0.000 0.492 51 L N -0.855 120.232 121.223 -0.228 0.000 2.253 51 L HA 0.050 4.391 4.340 0.000 0.000 0.205 51 L C 2.069 178.979 176.870 0.066 0.000 1.078 51 L CA 0.598 55.351 54.840 -0.144 0.000 0.805 51 L CB -0.387 41.470 42.059 -0.336 0.000 0.963 51 L HN 0.031 nan 8.230 nan 0.000 0.459 52 H N -0.881 118.234 119.070 0.075 0.000 2.495 52 H HA -0.041 4.515 4.556 0.000 0.000 0.287 52 H C 1.897 177.265 175.328 0.066 0.000 1.033 52 H CA 0.325 56.422 56.048 0.082 0.000 1.307 52 H CB 0.382 30.199 29.762 0.092 0.000 1.401 52 H HN 0.322 nan 8.280 nan 0.000 0.555 53 Q N 0.234 120.141 119.800 0.177 0.000 1.969 53 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 53 Q C 2.332 178.384 176.000 0.087 0.000 0.978 53 Q CA 1.326 57.181 55.803 0.086 0.000 0.830 53 Q CB -0.710 28.095 28.738 0.111 0.000 0.896 53 Q HN 0.355 nan 8.270 nan 0.000 0.431 54 T N 1.570 116.221 114.554 0.161 0.000 2.836 54 T HA -0.168 4.182 4.350 0.000 0.000 0.268 54 T C 1.549 176.411 174.700 0.270 0.000 1.080 54 T CA 1.661 63.888 62.100 0.212 0.000 1.128 54 T CB -0.008 69.006 68.868 0.244 0.000 0.839 54 T HN 0.018 nan 8.240 nan 0.000 0.507 55 K N -0.436 120.096 120.400 0.222 0.000 2.335 55 K HA 0.293 4.613 4.320 0.000 0.000 0.195 55 K C 1.387 178.098 176.600 0.185 0.000 1.058 55 K CA 0.163 56.577 56.287 0.212 0.000 0.988 55 K CB 0.365 32.984 32.500 0.197 0.000 0.880 55 K HN 0.284 nan 8.250 nan 0.000 0.513 56 N N -0.808 117.971 118.700 0.131 0.000 2.196 56 N HA -0.220 4.520 4.740 0.000 0.000 0.212 56 N C -1.235 174.301 175.510 0.043 0.000 1.640 56 N CA 0.793 53.881 53.050 0.065 0.000 3.713 56 N CB -0.816 37.717 38.487 0.077 0.000 1.275 56 N HN 0.030 nan 8.380 nan 0.000 0.927 57 D N 1.014 121.444 120.400 0.050 0.000 2.739 57 D HA -0.180 4.460 4.640 0.000 0.000 0.230 57 D C 0.638 176.934 176.300 -0.008 0.000 1.167 57 D CA 1.663 55.671 54.000 0.013 0.000 0.640 57 D CB -0.834 39.965 40.800 -0.002 0.000 1.045 57 D HN 0.529 nan 8.370 nan 0.000 0.421 58 L N -3.494 117.725 121.223 -0.007 0.000 3.003 58 L HA 0.151 4.491 4.340 0.000 0.000 0.335 58 L C 1.379 178.238 176.870 -0.020 0.000 1.038 58 L CA 0.390 55.218 54.840 -0.020 0.000 1.555 58 L CB -0.234 41.801 42.059 -0.040 0.000 2.586 58 L HN 0.100 nan 8.230 nan 0.000 0.563 59 G N 0.749 109.543 108.800 -0.011 0.000 2.204 59 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 59 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 59 G C 0.427 175.309 174.900 -0.030 0.000 1.062 59 G CA 0.628 45.724 45.100 -0.006 0.000 0.798 59 G HN 0.128 nan 8.290 nan 0.000 0.496 60 M N -0.217 119.348 119.600 -0.058 0.000 2.329 60 M HA 0.261 4.741 4.480 0.000 0.000 0.281 60 M C 1.448 177.656 176.300 -0.153 0.000 1.088 60 M CA 0.289 55.528 55.300 -0.101 0.000 1.108 60 M CB 0.167 32.691 32.600 -0.126 0.000 1.657 60 M HN 0.388 nan 8.290 nan 0.000 0.579 61 S N 3.022 118.614 115.700 -0.179 0.000 2.702 61 S HA -0.042 4.428 4.470 0.000 0.000 0.314 61 S C -0.021 174.296 174.600 -0.471 0.000 1.244 61 S CA 0.361 58.346 58.200 -0.358 0.000 1.058 61 S CB -0.386 62.568 63.200 -0.411 0.000 0.783 61 S HN 0.424 nan 8.310 nan 0.000 0.503 62 N N 4.368 122.789 118.700 -0.464 0.000 2.558 62 N HA 0.301 5.041 4.740 0.000 0.000 0.242 62 N C -1.350 173.947 175.510 -0.356 0.000 0.979 62 N CA -0.434 52.420 53.050 -0.327 0.000 0.931 62 N CB 0.755 39.129 38.487 -0.187 0.000 1.122 62 N HN 0.548 nan 8.380 nan 0.000 0.508 63 Y N 1.264 121.530 120.300 -0.057 0.000 2.309 63 Y HA 0.293 4.843 4.550 0.000 0.000 0.327 63 Y C -1.503 174.344 175.900 -0.089 0.000 1.172 63 Y CA -1.923 56.129 58.100 -0.081 0.000 1.280 63 Y CB 0.240 38.662 38.460 -0.063 0.000 1.234 63 Y HN 0.396 nan 8.280 nan 0.000 0.512 64 P HA 0.163 nan 4.420 nan 0.000 0.276 64 P C -0.955 176.213 177.300 -0.221 0.000 1.243 64 P CA -0.334 62.691 63.100 -0.125 0.000 0.768 64 P CB 0.542 32.041 31.700 -0.335 0.000 0.856 65 M N 3.686 123.216 119.600 -0.116 0.000 2.181 65 M HA 0.379 4.859 4.480 0.000 0.000 0.323 65 M C -1.566 174.641 176.300 -0.155 0.000 1.004 65 M CA -0.750 54.482 55.300 -0.113 0.000 0.941 65 M CB 1.318 33.871 32.600 -0.079 0.000 1.579 65 M HN -0.050 nan 8.290 nan 0.000 0.427 66 V N 7.965 127.757 119.914 -0.202 0.000 2.311 66 V HA 0.445 4.565 4.120 0.000 0.000 0.275 66 V C -2.214 173.563 176.094 -0.529 0.000 1.022 66 V CA -1.586 60.577 62.300 -0.229 0.000 0.830 66 V CB 0.982 32.730 31.823 -0.125 0.000 1.012 66 V HN 0.746 nan 8.190 nan 0.000 0.452 67 P HA 0.431 nan 4.420 nan 0.000 0.270 67 P C 0.220 176.783 177.300 -1.230 0.000 1.223 67 P CA 0.256 62.425 63.100 -1.552 0.000 0.785 67 P CB 0.679 31.701 31.700 -1.130 0.000 0.923 68 G N 1.340 109.667 108.800 -0.789 0.000 2.308 68 G HA2 0.091 4.051 3.960 0.000 0.000 0.182 68 G HA3 0.091 4.051 3.960 0.000 0.000 0.182 68 G C -0.298 174.792 174.900 0.317 0.000 1.488 68 G CA -0.528 44.589 45.100 0.029 0.000 1.144 68 G HN 0.760 nan 8.290 nan 0.000 0.608 69 H N -0.068 119.121 119.070 0.199 0.000 3.233 69 H HA 0.298 4.854 4.556 0.000 0.000 0.263 69 H C 0.089 175.480 175.328 0.105 0.000 1.168 69 H CA -0.108 56.048 56.048 0.180 0.000 1.159 69 H CB 0.967 30.847 29.762 0.196 0.000 1.593 69 H HN 0.474 nan 8.280 nan 0.000 0.580 70 E N 2.293 122.437 120.200 -0.094 0.000 2.731 70 E HA 0.344 4.694 4.350 0.000 0.000 0.220 70 E C -0.535 176.067 176.600 0.005 0.000 1.087 70 E CA -0.513 55.846 56.400 -0.068 0.000 1.020 70 E CB 1.386 31.009 29.700 -0.128 0.000 1.339 70 E HN 0.253 nan 8.360 nan 0.000 0.444 71 V N -0.544 119.390 119.914 0.033 0.000 2.769 71 V HA 0.724 4.844 4.120 0.000 0.000 0.312 71 V C -0.244 175.857 176.094 0.011 0.000 1.058 71 V CA -0.996 61.323 62.300 0.032 0.000 0.952 71 V CB 1.840 33.698 31.823 0.060 0.000 1.019 71 V HN 0.135 nan 8.190 nan 0.000 0.445 72 V N 1.940 121.854 119.914 0.001 0.000 2.817 72 V HA 1.006 5.126 4.120 0.000 0.000 0.303 72 V C -0.233 175.851 176.094 -0.015 0.000 1.151 72 V CA 0.809 63.103 62.300 -0.010 0.000 0.929 72 V CB 1.476 33.293 31.823 -0.010 0.000 1.030 72 V HN 1.989 nan 8.190 nan 0.000 0.427 73 G N 3.989 112.776 108.800 -0.021 0.000 2.402 73 G HA2 0.328 4.288 3.960 0.000 0.000 0.301 73 G HA3 0.328 4.288 3.960 0.000 0.000 0.301 73 G C -1.057 173.826 174.900 -0.029 0.000 1.615 73 G CA -0.335 44.751 45.100 -0.022 0.000 0.889 73 G HN 1.151 nan 8.290 nan 0.000 0.647 74 E N 0.050 120.236 120.200 -0.023 0.000 2.608 74 E HA 0.180 4.530 4.350 0.000 0.000 0.259 74 E C 0.404 176.988 176.600 -0.027 0.000 0.951 74 E CA -0.101 56.287 56.400 -0.020 0.000 0.945 74 E CB 0.972 30.664 29.700 -0.013 0.000 0.916 74 E HN 0.750 nan 8.360 nan 0.000 0.477 75 V N 6.448 126.345 119.914 -0.029 0.000 2.432 75 V HA 0.054 4.174 4.120 0.000 0.000 0.271 75 V C 0.937 177.022 176.094 -0.015 0.000 1.046 75 V CA 0.135 62.414 62.300 -0.035 0.000 0.945 75 V CB 1.184 32.974 31.823 -0.054 0.000 0.992 75 V HN 0.665 nan 8.190 nan 0.000 0.471 76 V N 3.017 122.920 119.914 -0.018 0.000 3.174 76 V HA 0.441 4.561 4.120 0.000 0.000 0.254 76 V C 0.665 176.755 176.094 -0.007 0.000 1.120 76 V CA 0.856 63.149 62.300 -0.012 0.000 1.114 76 V CB -0.571 31.241 31.823 -0.017 0.000 0.756 76 V HN 0.905 nan 8.190 nan 0.000 0.467 77 E N -1.366 118.830 120.200 -0.008 0.000 2.390 77 E HA 0.672 5.022 4.350 0.000 0.000 0.280 77 E C -2.090 174.512 176.600 0.004 0.000 0.992 77 E CA -0.414 55.986 56.400 -0.001 0.000 0.790 77 E CB 3.147 32.843 29.700 -0.007 0.000 1.248 77 E HN 0.000 nan 8.360 nan 0.000 0.447 78 V N 1.586 121.510 119.914 0.017 0.000 3.130 78 V HA 0.646 4.766 4.120 0.000 0.000 0.310 78 V C 0.726 176.836 176.094 0.027 0.000 1.158 78 V CA 0.114 62.432 62.300 0.031 0.000 1.029 78 V CB 1.981 33.841 31.823 0.061 0.000 1.057 78 V HN 0.864 nan 8.190 nan 0.000 0.436 79 G N 1.308 110.126 108.800 0.030 0.000 2.421 79 G HA2 0.187 4.147 3.960 0.000 0.000 0.238 79 G HA3 0.187 4.147 3.960 0.000 0.000 0.238 79 G C 0.894 175.809 174.900 0.024 0.000 1.544 79 G CA 0.837 45.950 45.100 0.021 0.000 1.044 79 G HN 0.796 nan 8.290 nan 0.000 0.537 80 S N -0.873 114.841 115.700 0.023 0.000 2.665 80 S HA 0.114 4.584 4.470 0.000 0.000 0.240 80 S C 1.268 175.884 174.600 0.026 0.000 1.081 80 S CA 0.225 58.439 58.200 0.023 0.000 0.887 80 S CB 0.436 63.647 63.200 0.019 0.000 0.805 80 S HN 0.484 nan 8.310 nan 0.000 0.486 81 D N 1.598 122.017 120.400 0.031 0.000 2.360 81 D HA 0.183 4.823 4.640 0.000 0.000 0.210 81 D C 0.063 176.390 176.300 0.046 0.000 1.047 81 D CA 0.235 54.256 54.000 0.036 0.000 0.854 81 D CB 0.406 41.230 40.800 0.040 0.000 0.936 81 D HN 0.144 nan 8.370 nan 0.000 0.514 82 V N 1.309 121.256 119.914 0.055 0.000 2.572 82 V HA 0.119 4.239 4.120 0.000 0.000 0.291 82 V C 1.308 177.441 176.094 0.065 0.000 1.039 82 V CA 0.415 62.765 62.300 0.083 0.000 1.055 82 V CB 1.559 33.450 31.823 0.113 0.000 0.969 82 V HN 0.040 nan 8.190 nan 0.000 0.482 83 S N 3.215 118.945 115.700 0.050 0.000 3.186 83 S HA 0.054 4.524 4.470 0.000 0.000 0.253 83 S C 1.741 176.314 174.600 -0.045 0.000 1.071 83 S CA 0.381 58.584 58.200 0.006 0.000 0.796 83 S CB -0.049 63.147 63.200 -0.007 0.000 0.818 83 S HN 0.765 nan 8.310 nan 0.000 0.498 84 K N 0.020 120.336 120.400 -0.141 0.000 2.032 84 K HA -0.126 4.194 4.320 0.000 0.000 0.218 84 K C -0.467 175.875 176.600 -0.430 0.000 1.054 84 K CA 1.593 57.637 56.287 -0.406 0.000 0.941 84 K CB -0.241 31.812 32.500 -0.745 0.000 0.720 84 K HN 0.380 nan 8.250 nan 0.000 0.449 85 F N 0.377 120.337 119.950 0.017 0.000 2.425 85 F HA 0.259 4.787 4.527 0.000 0.000 0.331 85 F C 0.691 176.498 175.800 0.012 0.000 1.085 85 F CA -0.939 57.070 58.000 0.014 0.000 1.028 85 F CB 1.575 40.586 39.000 0.019 0.000 1.177 85 F HN 0.043 nan 8.300 nan 0.000 0.487 86 T N -1.652 113.014 114.554 0.185 0.000 2.905 86 T HA 0.705 5.055 4.350 0.000 0.000 0.283 86 T C -0.441 174.317 174.700 0.096 0.000 1.031 86 T CA -0.916 61.251 62.100 0.112 0.000 1.002 86 T CB 1.212 70.118 68.868 0.064 0.000 1.200 86 T HN 0.340 nan 8.240 nan 0.000 0.560 87 V N 1.048 120.997 119.914 0.059 0.000 2.963 87 V HA 0.465 4.585 4.120 0.000 0.000 0.306 87 V C 1.871 177.985 176.094 0.034 0.000 1.077 87 V CA 1.051 63.374 62.300 0.038 0.000 1.124 87 V CB 0.172 32.010 31.823 0.025 0.000 0.987 87 V HN 1.563 nan 8.190 nan 0.000 0.487 88 G N 2.330 111.143 108.800 0.022 0.000 2.159 88 G HA2 -0.177 3.784 3.960 0.000 0.000 0.256 88 G HA3 -0.177 3.784 3.960 0.000 0.000 0.256 88 G C -0.164 174.750 174.900 0.024 0.000 0.977 88 G CA 0.062 45.172 45.100 0.017 0.000 0.652 88 G HN 0.708 nan 8.290 nan 0.000 0.531 89 D N 0.333 120.756 120.400 0.038 0.000 2.256 89 D HA 0.428 5.068 4.640 0.000 0.000 0.250 89 D C 1.029 177.344 176.300 0.024 0.000 1.093 89 D CA -0.259 53.772 54.000 0.051 0.000 0.882 89 D CB 1.097 41.963 40.800 0.110 0.000 1.185 89 D HN 0.284 nan 8.370 nan 0.000 0.437 90 I N 2.152 122.735 120.570 0.023 0.000 2.421 90 I HA 0.064 4.234 4.170 0.000 0.000 0.291 90 I C 0.034 176.160 176.117 0.013 0.000 1.089 90 I CA -0.136 61.168 61.300 0.007 0.000 1.354 90 I CB 0.446 38.449 38.000 0.006 0.000 1.413 90 I HN -0.119 nan 8.210 nan 0.000 0.513 91 V N 5.404 125.306 119.914 -0.021 0.000 2.823 91 V HA 0.773 4.894 4.120 0.000 0.000 0.312 91 V C 0.382 176.445 176.094 -0.052 0.000 1.072 91 V CA -0.507 61.761 62.300 -0.053 0.000 0.937 91 V CB 2.127 33.839 31.823 -0.184 0.000 1.013 91 V HN 0.860 nan 8.190 nan 0.000 0.430 92 G N 1.006 109.783 108.800 -0.038 0.000 2.533 92 G HA2 0.706 4.666 3.960 0.000 0.000 0.304 92 G HA3 0.706 4.666 3.960 0.000 0.000 0.304 92 G C -1.724 173.169 174.900 -0.013 0.000 1.263 92 G CA -0.704 44.385 45.100 -0.018 0.000 0.964 92 G HN 0.885 nan 8.290 nan 0.000 0.479 93 V N 0.723 120.644 119.914 0.012 0.000 2.808 93 V HA 0.825 4.946 4.120 0.000 0.000 0.308 93 V C 0.641 176.774 176.094 0.066 0.000 1.099 93 V CA 0.351 62.678 62.300 0.046 0.000 0.920 93 V CB 1.591 33.442 31.823 0.047 0.000 1.014 93 V HN 1.246 nan 8.190 nan 0.000 0.425 94 G N 3.281 112.130 108.800 0.081 0.000 2.514 94 G HA2 0.157 4.117 3.960 0.000 0.000 0.245 94 G HA3 0.157 4.117 3.960 0.000 0.000 0.245 94 G C 1.149 176.094 174.900 0.075 0.000 1.488 94 G CA 0.583 45.722 45.100 0.064 0.000 1.063 94 G HN 0.953 nan 8.290 nan 0.000 0.557 95 C N -1.423 117.876 119.300 -0.003 0.000 2.475 95 C HA 0.268 4.728 4.460 0.000 0.000 0.279 95 C C 0.995 175.891 174.990 -0.158 0.000 1.322 95 C CA -0.077 58.870 59.018 -0.119 0.000 1.734 95 C CB -1.084 26.424 27.740 -0.386 0.000 2.005 95 C HN 0.271 nan 8.230 nan 0.000 0.495 96 L N 0.013 121.200 121.223 -0.060 0.000 2.312 96 L HA 0.292 4.632 4.340 0.000 0.000 0.281 96 L C 0.755 177.602 176.870 -0.039 0.000 1.070 96 L CA 0.653 55.473 54.840 -0.033 0.000 0.805 96 L CB 1.512 43.648 42.059 0.128 0.000 1.174 96 L HN -0.052 nan 8.230 nan 0.000 0.434 97 V N 1.483 121.210 119.914 -0.311 0.000 3.523 97 V HA 0.515 4.636 4.120 0.000 0.000 0.255 97 V C 0.711 176.322 176.094 -0.805 0.000 1.226 97 V CA 0.801 62.893 62.300 -0.346 0.000 1.092 97 V CB 0.531 32.316 31.823 -0.064 0.000 0.817 97 V HN 0.853 nan 8.190 nan 0.000 0.458 98 G N -1.062 107.085 108.800 -1.089 0.000 2.663 98 G HA2 0.595 4.555 3.960 0.000 0.000 0.299 98 G HA3 0.595 4.555 3.960 0.000 0.000 0.299 98 G C -1.414 173.154 174.900 -0.554 0.000 1.372 98 G CA 0.110 44.707 45.100 -0.838 0.000 0.781 98 G HN 0.678 nan 8.290 nan 0.000 0.491 99 C N -2.412 116.806 119.300 -0.137 0.000 2.948 99 C HA 0.620 5.080 4.460 0.000 0.000 0.328 99 C C 1.113 176.134 174.990 0.053 0.000 1.289 99 C CA -0.737 58.314 59.018 0.054 0.000 1.200 99 C CB 0.081 27.984 27.740 0.272 0.000 1.341 99 C HN 1.924 nan 8.230 nan 0.000 0.462 100 C N 1.150 120.476 119.300 0.044 0.000 2.310 100 C HA 0.942 5.402 4.460 0.000 0.000 0.279 100 C C 1.736 176.755 174.990 0.047 0.000 2.750 100 C CA 1.014 60.050 59.018 0.030 0.000 1.792 100 C CB -0.408 27.341 27.740 0.016 0.000 1.957 100 C HN 2.134 nan 8.230 nan 0.000 0.463 101 G N -1.245 107.576 108.800 0.035 0.000 2.512 101 G HA2 0.386 4.346 3.960 0.000 0.000 0.193 101 G HA3 0.386 4.346 3.960 0.000 0.000 0.193 101 G C 1.277 176.192 174.900 0.025 0.000 1.278 101 G CA 0.870 45.990 45.100 0.034 0.000 0.722 101 G HN 1.160 nan 8.290 nan 0.000 0.925 102 G N 0.249 109.061 108.800 0.021 0.000 2.887 102 G HA2 0.188 4.148 3.960 0.000 0.000 0.211 102 G HA3 0.188 4.148 3.960 0.000 0.000 0.211 102 G C 0.871 175.780 174.900 0.015 0.000 1.152 102 G CA 0.712 45.822 45.100 0.016 0.000 0.769 102 G HN 0.763 nan 8.290 nan 0.000 0.541 103 C N 0.883 120.194 119.300 0.017 0.000 2.627 103 C HA 0.538 4.998 4.460 0.000 0.000 0.404 103 C C 2.184 177.185 174.990 0.018 0.000 1.340 103 C CA 0.128 59.156 59.018 0.017 0.000 1.758 103 C CB 0.198 27.950 27.740 0.020 0.000 2.501 103 C HN 0.242 nan 8.230 nan 0.000 0.588 104 S N 4.933 120.642 115.700 0.014 0.000 2.440 104 S HA -0.054 4.416 4.470 0.000 0.000 0.240 104 S C -0.467 174.143 174.600 0.017 0.000 1.014 104 S CA 2.041 60.248 58.200 0.013 0.000 0.980 104 S CB -0.851 62.354 63.200 0.009 0.000 0.775 104 S HN 0.885 nan 8.310 nan 0.000 0.499 105 P HA -0.103 nan 4.420 nan 0.000 0.219 105 P C 0.938 178.264 177.300 0.043 0.000 1.151 105 P CA 1.427 64.554 63.100 0.045 0.000 0.850 105 P CB -0.294 31.441 31.700 0.058 0.000 0.784 106 C N -4.882 114.435 119.300 0.028 0.000 2.913 106 C HA 0.442 4.902 4.460 0.000 0.000 0.246 106 C C 1.540 176.533 174.990 0.005 0.000 1.857 106 C CA -0.769 58.257 59.018 0.014 0.000 1.690 106 C CB -0.911 26.841 27.740 0.020 0.000 3.235 106 C HN 0.108 nan 8.230 nan 0.000 0.475 107 E N 0.683 120.887 120.200 0.006 0.000 2.079 107 E HA 0.103 4.453 4.350 0.000 0.000 0.191 107 E C 0.858 177.457 176.600 -0.003 0.000 0.961 107 E CA 0.235 56.636 56.400 0.002 0.000 0.823 107 E CB 0.193 29.895 29.700 0.004 0.000 0.789 107 E HN 0.263 nan 8.360 nan 0.000 0.459 108 R N 2.148 122.648 120.500 -0.000 0.000 2.196 108 R HA 0.041 4.382 4.340 0.000 0.000 0.340 108 R C -1.037 175.262 176.300 -0.002 0.000 1.043 108 R CA -0.136 55.962 56.100 -0.004 0.000 0.883 108 R CB 0.119 30.417 30.300 -0.004 0.000 1.078 108 R HN 0.076 nan 8.270 nan 0.000 0.462 109 D N 3.275 123.668 120.400 -0.012 0.000 2.715 109 D HA -0.164 4.476 4.640 0.000 0.000 0.230 109 D C 0.013 176.307 176.300 -0.009 0.000 1.245 109 D CA 0.639 54.625 54.000 -0.022 0.000 1.229 109 D CB 0.070 40.852 40.800 -0.030 0.000 1.111 109 D HN 0.148 nan 8.370 nan 0.000 0.454 110 L N 0.840 122.077 121.223 0.022 0.000 3.030 110 L HA 0.162 4.502 4.340 0.000 0.000 0.252 110 L C 0.882 177.775 176.870 0.038 0.000 1.316 110 L CA -0.048 54.835 54.840 0.071 0.000 0.975 110 L CB 0.048 42.221 42.059 0.190 0.000 1.357 110 L HN 0.061 nan 8.230 nan 0.000 0.534 111 E N -0.854 119.337 120.200 -0.015 0.000 2.501 111 E HA -0.216 4.134 4.350 0.000 0.000 0.203 111 E C 1.199 177.793 176.600 -0.009 0.000 1.072 111 E CA 0.754 57.154 56.400 0.000 0.000 0.885 111 E CB -0.068 29.621 29.700 -0.018 0.000 0.813 111 E HN 0.475 nan 8.360 nan 0.000 0.556 112 Q N -0.326 119.374 119.800 -0.166 0.000 2.354 112 Q HA 0.049 4.389 4.340 0.000 0.000 0.203 112 Q C -0.050 175.681 176.000 -0.449 0.000 0.933 112 Q CA 0.662 56.321 55.803 -0.241 0.000 0.901 112 Q CB -0.157 28.396 28.738 -0.308 0.000 1.007 112 Q HN 0.486 nan 8.270 nan 0.000 0.495 113 Y N 0.312 120.620 120.300 0.013 0.000 2.888 113 Y HA 0.446 4.996 4.550 0.000 0.000 0.341 113 Y C -0.430 175.452 175.900 -0.029 0.000 1.241 113 Y CA -1.117 56.950 58.100 -0.055 0.000 1.440 113 Y CB 0.750 39.178 38.460 -0.053 0.000 1.517 113 Y HN 0.022 nan 8.280 nan 0.000 0.518 114 C N 4.099 123.419 119.300 0.033 0.000 2.608 114 C HA 0.405 4.865 4.460 0.000 0.000 0.325 114 C C -1.419 173.581 174.990 0.015 0.000 1.147 114 C CA -2.053 56.987 59.018 0.036 0.000 1.359 114 C CB 1.350 29.119 27.740 0.047 0.000 1.912 114 C HN 0.513 nan 8.230 nan 0.000 0.466 115 P HA -0.088 nan 4.420 nan 0.000 0.218 115 P C 0.374 177.676 177.300 0.002 0.000 1.149 115 P CA 1.449 64.549 63.100 -0.001 0.000 0.817 115 P CB 0.131 31.829 31.700 -0.004 0.000 0.785 116 K N 0.832 121.238 120.400 0.010 0.000 2.811 116 K HA 0.118 4.438 4.320 0.000 0.000 0.217 116 K C 0.438 177.045 176.600 0.011 0.000 1.115 116 K CA -0.240 56.048 56.287 0.001 0.000 1.179 116 K CB 0.094 32.589 32.500 -0.008 0.000 0.994 116 K HN 0.324 nan 8.250 nan 0.000 0.464 117 K N 0.715 121.144 120.400 0.048 0.000 2.276 117 K HA 0.294 4.614 4.320 0.000 0.000 0.283 117 K C -0.371 176.306 176.600 0.129 0.000 1.044 117 K CA -0.349 55.986 56.287 0.081 0.000 0.944 117 K CB 1.070 33.653 32.500 0.137 0.000 1.012 117 K HN -0.045 nan 8.250 nan 0.000 0.472 118 I N 2.693 123.308 120.570 0.074 0.000 2.428 118 I HA 0.258 4.428 4.170 0.000 0.000 0.296 118 I C -0.133 176.152 176.117 0.280 0.000 0.985 118 I CA -0.888 60.495 61.300 0.138 0.000 1.260 118 I CB 0.600 38.662 38.000 0.103 0.000 1.389 118 I HN 0.574 nan 8.210 nan 0.000 0.484 119 W N 2.620 123.880 121.300 -0.067 0.000 2.365 119 W HA 0.296 4.957 4.660 0.000 0.000 0.410 119 W C 1.859 178.345 176.519 -0.054 0.000 1.634 119 W CA -0.686 56.607 57.345 -0.087 0.000 1.761 119 W CB 0.044 29.400 29.460 -0.173 0.000 1.485 119 W HN 0.418 nan 8.180 nan 0.000 0.706 120 S N -0.447 115.372 115.700 0.199 0.000 2.368 120 S HA -0.066 4.404 4.470 0.000 0.000 0.224 120 S C -0.109 174.673 174.600 0.304 0.000 1.029 120 S CA 1.292 59.634 58.200 0.236 0.000 0.988 120 S CB -0.372 63.036 63.200 0.346 0.000 0.838 120 S HN 0.302 nan 8.310 nan 0.000 0.462 121 Y N -2.106 118.263 120.300 0.115 0.000 2.644 121 Y HA 0.627 5.177 4.550 0.000 0.000 0.338 121 Y C 0.217 176.124 175.900 0.011 0.000 1.119 121 Y CA -0.994 57.127 58.100 0.035 0.000 1.060 121 Y CB 0.208 38.663 38.460 -0.008 0.000 1.294 121 Y HN 0.000 nan 8.280 nan 0.000 0.472 122 N N 0.568 119.240 118.700 -0.047 0.000 2.741 122 N HA -0.224 4.516 4.740 0.000 0.000 0.250 122 N C -1.058 174.329 175.510 -0.206 0.000 1.115 122 N CA 1.410 54.352 53.050 -0.179 0.000 0.724 122 N CB -0.764 37.537 38.487 -0.310 0.000 1.090 122 N HN 0.956 nan 8.380 nan 0.000 0.558 123 D N -1.473 118.863 120.400 -0.106 0.000 2.723 123 D HA 0.646 5.286 4.640 0.000 0.000 0.247 123 D C -0.739 175.548 176.300 -0.022 0.000 1.134 123 D CA -0.348 53.598 54.000 -0.091 0.000 1.099 123 D CB 1.702 42.484 40.800 -0.030 0.000 1.287 123 D HN -0.149 nan 8.370 nan 0.000 0.634 124 V N 1.524 121.445 119.914 0.011 0.000 2.567 124 V HA 0.179 4.299 4.120 0.000 0.000 0.298 124 V C -0.715 175.433 176.094 0.090 0.000 1.047 124 V CA -0.693 61.633 62.300 0.045 0.000 0.880 124 V CB 1.551 33.373 31.823 -0.002 0.000 1.009 124 V HN 0.493 nan 8.190 nan 0.000 0.429 125 Y N 3.670 123.973 120.300 0.005 0.000 2.258 125 Y HA 0.247 4.797 4.550 0.000 0.000 0.345 125 Y C 1.548 177.456 175.900 0.013 0.000 1.303 125 Y CA 0.141 58.247 58.100 0.011 0.000 1.537 125 Y CB 0.883 39.361 38.460 0.029 0.000 1.383 125 Y HN 0.650 nan 8.280 nan 0.000 0.606 126 I N 1.558 121.620 120.570 -0.847 0.000 2.623 126 I HA -0.365 3.805 4.170 0.000 0.000 0.261 126 I C 1.594 177.619 176.117 -0.154 0.000 1.204 126 I CA 2.038 63.030 61.300 -0.512 0.000 1.444 126 I CB -0.398 37.132 38.000 -0.784 0.000 1.094 126 I HN 0.687 nan 8.210 nan 0.000 0.451 127 N N -1.057 117.660 118.700 0.028 0.000 2.432 127 N HA 0.083 4.823 4.740 0.000 0.000 0.174 127 N C 1.563 177.116 175.510 0.073 0.000 1.037 127 N CA 0.893 53.997 53.050 0.090 0.000 0.892 127 N CB 0.810 39.400 38.487 0.172 0.000 1.049 127 N HN 0.271 nan 8.380 nan 0.000 0.442 128 G N 0.225 109.079 108.800 0.090 0.000 3.006 128 G HA2 -0.200 3.760 3.960 0.000 0.000 0.195 128 G HA3 -0.200 3.760 3.960 0.000 0.000 0.195 128 G C -0.314 174.637 174.900 0.085 0.000 1.034 128 G CA -0.511 44.628 45.100 0.064 0.000 0.807 128 G HN 0.254 nan 8.290 nan 0.000 0.469 129 Q N 2.458 122.330 119.800 0.121 0.000 2.289 129 Q HA 0.268 4.608 4.340 0.000 0.000 0.273 129 Q C -2.109 173.957 176.000 0.110 0.000 1.029 129 Q CA -1.320 54.551 55.803 0.114 0.000 0.896 129 Q CB 0.854 29.673 28.738 0.134 0.000 1.182 129 Q HN 0.222 nan 8.270 nan 0.000 0.385 130 P HA -0.122 nan 4.420 nan 0.000 0.259 130 P C -0.775 176.557 177.300 0.053 0.000 1.155 130 P CA 0.667 63.789 63.100 0.037 0.000 0.759 130 P CB 0.036 31.733 31.700 -0.004 0.000 0.753 131 T N 4.575 119.171 114.554 0.070 0.000 2.834 131 T HA 0.157 4.507 4.350 0.000 0.000 0.298 131 T C 0.386 175.132 174.700 0.077 0.000 0.966 131 T CA -0.360 61.793 62.100 0.088 0.000 1.141 131 T CB 0.268 69.207 68.868 0.119 0.000 0.905 131 T HN 0.312 nan 8.240 nan 0.000 0.535 132 Q N 1.713 121.551 119.800 0.063 0.000 2.306 132 Q HA 0.504 4.844 4.340 0.000 0.000 0.265 132 Q C 0.878 176.964 176.000 0.144 0.000 1.022 132 Q CA -0.607 55.202 55.803 0.011 0.000 0.853 132 Q CB 2.087 30.632 28.738 -0.322 0.000 1.327 132 Q HN 0.816 nan 8.270 nan 0.000 0.449 133 G N 0.731 109.603 108.800 0.120 0.000 2.421 133 G HA2 0.154 4.114 3.960 0.000 0.000 0.238 133 G HA3 0.154 4.114 3.960 0.000 0.000 0.238 133 G C 0.625 175.638 174.900 0.188 0.000 1.544 133 G CA 0.346 45.522 45.100 0.127 0.000 1.044 133 G HN 0.656 nan 8.290 nan 0.000 0.537 134 G N -1.776 107.146 108.800 0.205 0.000 3.192 134 G HA2 0.271 4.231 3.960 0.000 0.000 0.239 134 G HA3 0.271 4.231 3.960 0.000 0.000 0.239 134 G C 0.324 175.443 174.900 0.366 0.000 1.084 134 G CA -0.210 45.044 45.100 0.257 0.000 0.784 134 G HN 0.256 nan 8.290 nan 0.000 0.540 135 F N 2.149 122.116 119.950 0.029 0.000 2.696 135 F HA 0.614 5.141 4.527 0.000 0.000 0.296 135 F C 0.998 176.873 175.800 0.124 0.000 1.181 135 F CA -1.217 56.808 58.000 0.041 0.000 1.411 135 F CB 0.038 39.051 39.000 0.023 0.000 1.014 135 F HN 0.136 nan 8.300 nan 0.000 0.512 136 A N -0.349 122.638 122.820 0.279 0.000 2.422 136 A HA 0.393 4.713 4.320 0.000 0.000 0.302 136 A C 0.994 178.659 177.584 0.134 0.000 1.041 136 A CA -0.722 51.472 52.037 0.263 0.000 0.708 136 A CB 1.081 20.327 19.000 0.410 0.000 1.257 136 A HN 0.180 nan 8.150 nan 0.000 0.414 137 K N 0.175 120.621 120.400 0.077 0.000 2.585 137 K HA 0.183 4.503 4.320 0.000 0.000 0.194 137 K C 0.369 176.973 176.600 0.006 0.000 1.037 137 K CA 1.190 57.492 56.287 0.024 0.000 0.964 137 K CB -0.188 32.318 32.500 0.011 0.000 0.787 137 K HN 0.946 nan 8.250 nan 0.000 0.488 138 A N -0.736 122.092 122.820 0.014 0.000 2.567 138 A HA 0.492 4.812 4.320 0.000 0.000 0.291 138 A C -0.920 176.675 177.584 0.018 0.000 1.048 138 A CA -0.712 51.325 52.037 -0.001 0.000 0.661 138 A CB 1.213 20.193 19.000 -0.034 0.000 1.288 138 A HN 0.134 nan 8.150 nan 0.000 0.424 139 T N -2.185 112.379 114.554 0.016 0.000 2.749 139 T HA 0.709 5.059 4.350 0.000 0.000 0.310 139 T C -0.866 173.832 174.700 -0.004 0.000 1.496 139 T CA -0.123 61.997 62.100 0.034 0.000 1.006 139 T CB 0.755 69.673 68.868 0.084 0.000 1.457 139 T HN 2.049 nan 8.240 nan 0.000 0.497 140 V N -0.289 119.615 119.914 -0.017 0.000 2.376 140 V HA 0.857 4.977 4.120 0.000 0.000 0.287 140 V C -0.292 175.746 176.094 -0.093 0.000 1.015 140 V CA -0.784 61.483 62.300 -0.055 0.000 0.834 140 V CB 0.536 32.319 31.823 -0.065 0.000 1.001 140 V HN 0.934 nan 8.190 nan 0.000 0.428 141 V N 2.954 122.833 119.914 -0.058 0.000 3.096 141 V HA 0.501 4.621 4.120 0.000 0.000 0.319 141 V C -0.104 176.018 176.094 0.048 0.000 1.103 141 V CA -0.880 61.410 62.300 -0.018 0.000 1.016 141 V CB 1.800 33.647 31.823 0.039 0.000 1.090 141 V HN 1.010 nan 8.190 nan 0.000 0.449 142 H N 0.968 120.092 119.070 0.091 0.000 2.582 142 H HA 0.119 4.675 4.556 0.000 0.000 0.345 142 H C 1.085 176.550 175.328 0.228 0.000 1.104 142 H CA 0.033 56.209 56.048 0.213 0.000 1.390 142 H CB 1.130 31.122 29.762 0.384 0.000 1.461 142 H HN 0.743 nan 8.280 nan 0.000 0.551 143 Q N 3.802 123.840 119.800 0.397 0.000 2.291 143 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 143 Q C 0.611 176.903 176.000 0.486 0.000 0.976 143 Q CA 1.229 57.277 55.803 0.409 0.000 0.875 143 Q CB 0.172 29.109 28.738 0.331 0.000 0.927 143 Q HN 0.612 nan 8.270 nan 0.000 0.450 144 K N -0.359 120.339 120.400 0.498 0.000 2.305 144 K HA -0.004 4.316 4.320 0.000 0.000 0.199 144 K C 1.022 177.534 176.600 -0.147 0.000 1.047 144 K CA 0.482 56.825 56.287 0.092 0.000 0.976 144 K CB 0.088 32.498 32.500 -0.149 0.000 0.765 144 K HN 0.215 nan 8.250 nan 0.000 0.474 145 F N 0.932 120.965 119.950 0.138 0.000 2.639 145 F HA 0.057 4.584 4.527 0.000 0.000 0.300 145 F C 0.471 176.306 175.800 0.057 0.000 1.109 145 F CA -0.603 57.447 58.000 0.083 0.000 1.335 145 F CB 0.468 39.517 39.000 0.081 0.000 1.014 145 F HN -0.331 nan 8.300 nan 0.000 0.537 146 V N -0.665 119.342 119.914 0.155 0.000 2.495 146 V HA 0.761 4.881 4.120 0.000 0.000 0.298 146 V C -0.253 175.898 176.094 0.095 0.000 1.031 146 V CA -1.425 60.876 62.300 0.000 0.000 0.871 146 V CB 1.088 32.735 31.823 -0.292 0.000 0.988 146 V HN -0.081 nan 8.190 nan 0.000 0.432 147 V N 1.205 121.171 119.914 0.086 0.000 2.547 147 V HA 0.631 4.751 4.120 0.000 0.000 0.299 147 V C 0.204 176.418 176.094 0.199 0.000 1.040 147 V CA -0.918 61.496 62.300 0.191 0.000 0.913 147 V CB 1.303 33.181 31.823 0.091 0.000 0.992 147 V HN 1.036 nan 8.190 nan 0.000 0.449 148 K N 2.360 122.977 120.400 0.361 0.000 2.132 148 K HA 0.573 4.893 4.320 0.000 0.000 0.240 148 K C -0.861 175.812 176.600 0.121 0.000 1.036 148 K CA -0.527 55.929 56.287 0.282 0.000 0.888 148 K CB 0.709 33.387 32.500 0.297 0.000 1.071 148 K HN 0.768 nan 8.250 nan 0.000 0.502 149 I N 2.559 123.179 120.570 0.084 0.000 2.545 149 I HA 0.273 4.443 4.170 0.000 0.000 0.292 149 I C -2.024 174.112 176.117 0.031 0.000 1.040 149 I CA -2.519 58.806 61.300 0.043 0.000 1.068 149 I CB 1.881 39.898 38.000 0.027 0.000 1.251 149 I HN 0.625 nan 8.210 nan 0.000 0.424 150 P HA -0.073 nan 4.420 nan 0.000 0.269 150 P C -0.534 176.769 177.300 0.006 0.000 1.205 150 P CA -0.092 63.013 63.100 0.008 0.000 0.780 150 P CB 0.441 32.140 31.700 -0.002 0.000 0.858 151 E N 0.739 120.941 120.200 0.002 0.000 1.861 151 E HA 0.335 4.685 4.350 0.000 0.000 0.263 151 E C 0.682 177.278 176.600 -0.005 0.000 1.137 151 E CA 0.248 56.648 56.400 0.000 0.000 0.944 151 E CB -1.016 28.684 29.700 0.001 0.000 1.092 151 E HN 0.704 nan 8.360 nan 0.000 0.420 152 G N 4.069 112.865 108.800 -0.006 0.000 2.624 152 G HA2 -0.230 3.730 3.960 0.000 0.000 0.190 152 G HA3 -0.230 3.730 3.960 0.000 0.000 0.190 152 G C 0.174 175.066 174.900 -0.013 0.000 1.008 152 G CA -0.158 44.936 45.100 -0.011 0.000 0.731 152 G HN 0.519 nan 8.290 nan 0.000 0.478 153 M N 2.981 122.574 119.600 -0.012 0.000 2.307 153 M HA 0.682 5.162 4.480 0.000 0.000 0.346 153 M C 0.918 177.212 176.300 -0.011 0.000 1.552 153 M CA 0.563 55.856 55.300 -0.013 0.000 1.116 153 M CB 0.482 33.075 32.600 -0.011 0.000 1.889 153 M HN 0.901 nan 8.290 nan 0.000 0.460 154 A N 4.604 127.416 122.820 -0.013 0.000 2.483 154 A HA 0.206 4.526 4.320 0.000 0.000 0.238 154 A C 0.975 178.552 177.584 -0.012 0.000 1.070 154 A CA -0.462 51.567 52.037 -0.014 0.000 0.770 154 A CB 0.182 19.173 19.000 -0.015 0.000 1.008 154 A HN 0.853 nan 8.150 nan 0.000 0.497 155 V N 1.450 121.355 119.914 -0.014 0.000 2.871 155 V HA -0.105 4.015 4.120 0.000 0.000 0.256 155 V C 2.077 178.162 176.094 -0.015 0.000 1.082 155 V CA 2.284 64.575 62.300 -0.014 0.000 1.105 155 V CB -0.854 30.959 31.823 -0.017 0.000 0.713 155 V HN 0.955 nan 8.190 nan 0.000 0.473 156 E N -0.768 119.423 120.200 -0.015 0.000 2.122 156 E HA -0.086 4.264 4.350 0.000 0.000 0.190 156 E C 2.251 178.847 176.600 -0.008 0.000 0.977 156 E CA 0.467 56.860 56.400 -0.012 0.000 0.820 156 E CB -0.193 29.500 29.700 -0.013 0.000 0.770 156 E HN 0.360 nan 8.360 nan 0.000 0.462 157 Q N -0.362 119.432 119.800 -0.010 0.000 2.311 157 Q HA 0.136 4.476 4.340 0.000 0.000 0.203 157 Q C 1.761 177.758 176.000 -0.006 0.000 0.954 157 Q CA 1.059 56.857 55.803 -0.008 0.000 0.885 157 Q CB 0.192 28.924 28.738 -0.011 0.000 0.963 157 Q HN 0.273 nan 8.270 nan 0.000 0.471 158 A N -0.043 122.773 122.820 -0.008 0.000 2.081 158 A HA 0.195 4.515 4.320 0.000 0.000 0.214 158 A C 2.134 179.713 177.584 -0.008 0.000 1.158 158 A CA 1.045 53.077 52.037 -0.008 0.000 0.724 158 A CB -0.149 18.847 19.000 -0.007 0.000 0.826 158 A HN 0.289 nan 8.150 nan 0.000 0.463 159 A N 0.901 123.717 122.820 -0.008 0.000 1.873 159 A HA 0.039 4.359 4.320 0.000 0.000 0.215 159 A C 0.083 177.658 177.584 -0.015 0.000 1.186 159 A CA 1.636 53.667 52.037 -0.010 0.000 0.616 159 A CB -1.486 17.509 19.000 -0.008 0.000 0.823 159 A HN 0.415 nan 8.150 nan 0.000 0.442 160 P HA -0.092 nan 4.420 nan 0.000 0.220 160 P C 1.073 178.368 177.300 -0.008 0.000 1.148 160 P CA 0.743 63.837 63.100 -0.010 0.000 0.803 160 P CB -0.181 31.521 31.700 0.003 0.000 0.782 161 L N -2.217 119.004 121.223 -0.003 0.000 2.551 161 L HA -0.025 4.315 4.340 0.000 0.000 0.228 161 L C 1.797 178.660 176.870 -0.012 0.000 1.153 161 L CA 0.695 55.535 54.840 -0.001 0.000 0.851 161 L CB -1.000 41.058 42.059 -0.003 0.000 0.959 161 L HN -0.008 nan 8.230 nan 0.000 0.451 162 L N -0.318 120.895 121.223 -0.017 0.000 2.599 162 L HA -0.043 4.297 4.340 0.000 0.000 0.230 162 L C 1.938 178.797 176.870 -0.019 0.000 1.141 162 L CA 0.289 55.119 54.840 -0.016 0.000 0.877 162 L CB -0.128 41.925 42.059 -0.010 0.000 1.009 162 L HN 0.654 nan 8.230 nan 0.000 0.447 163 C N -4.791 114.496 119.300 -0.022 0.000 3.284 163 C HA 0.418 4.878 4.460 0.000 0.000 0.460 163 C C 2.479 177.459 174.990 -0.017 0.000 1.398 163 C CA 0.341 59.344 59.018 -0.024 0.000 2.314 163 C CB -0.109 27.644 27.740 0.022 0.000 2.865 163 C HN 0.147 nan 8.230 nan 0.000 0.490 164 A N 1.336 124.157 122.820 0.002 0.000 2.016 164 A HA 0.401 4.721 4.320 0.000 0.000 0.217 164 A C 2.230 179.837 177.584 0.038 0.000 1.162 164 A CA 1.903 53.953 52.037 0.022 0.000 0.662 164 A CB -1.225 17.795 19.000 0.034 0.000 0.812 164 A HN 1.016 nan 8.150 nan 0.000 0.450 165 G N -1.202 107.618 108.800 0.033 0.000 2.430 165 G HA2 0.023 3.983 3.960 0.000 0.000 0.216 165 G HA3 0.023 3.983 3.960 0.000 0.000 0.216 165 G C 1.445 176.384 174.900 0.066 0.000 1.146 165 G CA 1.103 46.233 45.100 0.051 0.000 0.793 165 G HN 0.355 nan 8.290 nan 0.000 0.537 166 V N 0.039 119.976 119.914 0.038 0.000 2.992 166 V HA -0.001 4.119 4.120 0.000 0.000 0.250 166 V C 2.886 179.031 176.094 0.084 0.000 1.090 166 V CA 2.090 64.429 62.300 0.064 0.000 1.101 166 V CB -0.199 31.627 31.823 0.005 0.000 0.743 166 V HN 0.338 nan 8.190 nan 0.000 0.468 167 T N -0.279 114.295 114.554 0.033 0.000 2.685 167 T HA -0.215 4.135 4.350 0.000 0.000 0.268 167 T C 1.698 176.432 174.700 0.056 0.000 1.034 167 T CA 2.269 64.377 62.100 0.013 0.000 1.149 167 T CB -0.145 68.716 68.868 -0.011 0.000 0.860 167 T HN 0.311 nan 8.240 nan 0.000 0.449 168 V N -0.512 119.447 119.914 0.075 0.000 2.992 168 V HA 0.065 4.185 4.120 0.000 0.000 0.250 168 V C 1.725 177.865 176.094 0.076 0.000 1.090 168 V CA 0.689 63.032 62.300 0.073 0.000 1.101 168 V CB -0.350 31.518 31.823 0.076 0.000 0.743 168 V HN 0.567 nan 8.190 nan 0.000 0.468 169 Y N 2.002 122.294 120.300 -0.014 0.000 2.114 169 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 169 Y C 2.772 178.631 175.900 -0.068 0.000 1.143 169 Y CA 2.281 60.350 58.100 -0.053 0.000 1.135 169 Y CB -0.376 38.051 38.460 -0.055 0.000 0.980 169 Y HN 0.387 nan 8.280 nan 0.000 0.499 170 S N -0.181 115.525 115.700 0.010 0.000 2.481 170 S HA 0.004 4.474 4.470 0.000 0.000 0.231 170 S C -0.796 173.750 174.600 -0.090 0.000 0.996 170 S CA 0.349 58.501 58.200 -0.080 0.000 0.942 170 S CB -1.484 61.749 63.200 0.054 0.000 0.768 170 S HN 0.411 nan 8.310 nan 0.000 0.520 171 P HA -0.052 nan 4.420 nan 0.000 0.214 171 P C 0.956 178.243 177.300 -0.021 0.000 1.163 171 P CA 0.946 64.106 63.100 0.099 0.000 0.883 171 P CB -0.334 31.468 31.700 0.171 0.000 0.788 172 L N -0.732 120.381 121.223 -0.183 0.000 2.933 172 L HA 0.124 4.464 4.340 0.000 0.000 0.258 172 L C 1.653 178.315 176.870 -0.346 0.000 1.253 172 L CA 0.430 55.105 54.840 -0.275 0.000 1.096 172 L CB -0.895 40.995 42.059 -0.281 0.000 1.432 172 L HN 0.086 nan 8.230 nan 0.000 0.418 173 S N -2.099 113.416 115.700 -0.308 0.000 2.786 173 S HA -0.058 4.412 4.470 0.000 0.000 0.269 173 S C 1.537 176.008 174.600 -0.214 0.000 1.040 173 S CA -0.307 57.691 58.200 -0.338 0.000 1.099 173 S CB -0.061 62.843 63.200 -0.492 0.000 0.936 173 S HN 0.636 nan 8.310 nan 0.000 0.450 174 H N -0.316 118.524 119.070 -0.383 0.000 2.418 174 H HA 0.228 4.784 4.556 0.000 0.000 0.300 174 H C 0.868 175.910 175.328 -0.477 0.000 1.041 174 H CA 0.872 56.624 56.048 -0.493 0.000 1.364 174 H CB -0.115 29.212 29.762 -0.724 0.000 1.439 174 H HN 0.494 nan 8.280 nan 0.000 0.540 175 F N 0.365 120.131 119.950 -0.308 0.000 2.804 175 F HA 0.166 4.693 4.527 0.000 0.000 0.303 175 F C 1.853 177.534 175.800 -0.198 0.000 1.154 175 F CA 0.521 58.327 58.000 -0.324 0.000 1.401 175 F CB 0.773 39.642 39.000 -0.217 0.000 1.106 175 F HN 0.489 nan 8.300 nan 0.000 0.568 176 G N -0.520 108.243 108.800 -0.061 0.000 2.561 176 G HA2 -0.277 3.683 3.960 0.000 0.000 0.203 176 G HA3 -0.277 3.683 3.960 0.000 0.000 0.203 176 G C 0.799 175.686 174.900 -0.021 0.000 1.101 176 G CA -0.053 45.025 45.100 -0.037 0.000 0.711 176 G HN 0.040 nan 8.290 nan 0.000 0.511 177 L N 2.431 123.653 121.223 -0.001 0.000 2.435 177 L HA -0.184 4.156 4.340 0.000 0.000 0.220 177 L C 2.641 179.583 176.870 0.121 0.000 1.108 177 L CA 2.809 57.667 54.840 0.029 0.000 0.786 177 L CB -0.869 41.135 42.059 -0.093 0.000 0.894 177 L HN 0.869 nan 8.230 nan 0.000 0.442 178 K N -1.068 119.350 120.400 0.030 0.000 2.404 178 K HA 0.027 4.348 4.320 0.000 0.000 0.194 178 K C 0.715 177.384 176.600 0.114 0.000 1.023 178 K CA -0.089 56.227 56.287 0.048 0.000 1.094 178 K CB 0.089 32.486 32.500 -0.172 0.000 0.841 178 K HN 0.305 nan 8.250 nan 0.000 0.523 179 Q N 3.000 122.865 119.800 0.108 0.000 2.337 179 Q HA 0.142 4.482 4.340 0.000 0.000 0.270 179 Q C -2.120 173.995 176.000 0.192 0.000 1.002 179 Q CA -1.960 53.908 55.803 0.108 0.000 0.888 179 Q CB 0.829 29.604 28.738 0.062 0.000 1.222 179 Q HN 0.192 nan 8.270 nan 0.000 0.400 180 P HA 0.096 nan 4.420 nan 0.000 0.274 180 P C 0.262 177.673 177.300 0.186 0.000 1.246 180 P CA 0.477 63.721 63.100 0.241 0.000 0.795 180 P CB 1.231 33.027 31.700 0.159 0.000 1.006 181 G N -0.208 108.728 108.800 0.228 0.000 3.700 181 G HA2 -0.218 3.742 3.960 0.000 0.000 0.211 181 G HA3 -0.218 3.742 3.960 0.000 0.000 0.211 181 G C -0.404 174.518 174.900 0.037 0.000 1.777 181 G CA -0.126 45.039 45.100 0.109 0.000 1.460 181 G HN 0.582 nan 8.290 nan 0.000 0.615 182 L N 1.974 123.127 121.223 -0.116 0.000 4.468 182 L HA -0.067 4.273 4.340 0.000 0.000 0.557 182 L C 1.228 177.963 176.870 -0.224 0.000 1.122 182 L CA 1.338 56.025 54.840 -0.256 0.000 0.519 182 L CB -0.060 41.709 42.059 -0.484 0.000 0.572 182 L HN 0.594 nan 8.230 nan 0.000 1.096 183 R N 1.886 122.262 120.500 -0.207 0.000 2.428 183 R HA 0.733 5.073 4.340 0.000 0.000 0.294 183 R C 0.245 176.267 176.300 -0.462 0.000 1.000 183 R CA -0.163 55.828 56.100 -0.182 0.000 0.960 183 R CB 1.594 31.814 30.300 -0.134 0.000 1.076 183 R HN 0.785 nan 8.270 nan 0.000 0.475 184 G N 0.038 108.559 108.800 -0.466 0.000 2.682 184 G HA2 0.521 4.481 3.960 0.000 0.000 0.300 184 G HA3 0.521 4.481 3.960 0.000 0.000 0.300 184 G C -1.158 173.560 174.900 -0.304 0.000 1.391 184 G CA -0.739 43.851 45.100 -0.849 0.000 0.990 184 G HN 0.615 nan 8.290 nan 0.000 0.501 185 G N 1.346 110.018 108.800 -0.214 0.000 2.533 185 G HA2 0.495 4.455 3.960 0.000 0.000 0.310 185 G HA3 0.495 4.455 3.960 0.000 0.000 0.310 185 G C -0.244 174.646 174.900 -0.017 0.000 1.266 185 G CA -0.493 44.563 45.100 -0.074 0.000 0.967 185 G HN 0.508 nan 8.290 nan 0.000 0.493 186 I N 3.407 123.969 120.570 -0.014 0.000 2.337 186 I HA 0.161 4.331 4.170 0.000 0.000 0.291 186 I C -0.165 175.903 176.117 -0.083 0.000 1.046 186 I CA -0.900 60.393 61.300 -0.012 0.000 1.324 186 I CB 1.157 39.155 38.000 -0.004 0.000 1.409 186 I HN 0.232 nan 8.210 nan 0.000 0.494 187 L N 7.000 128.160 121.223 -0.106 0.000 2.257 187 L HA 0.696 5.037 4.340 0.000 0.000 0.290 187 L C 0.396 177.146 176.870 -0.200 0.000 1.044 187 L CA 0.217 54.941 54.840 -0.193 0.000 0.810 187 L CB 0.797 42.673 42.059 -0.304 0.000 1.193 187 L HN 0.831 nan 8.230 nan 0.000 0.425 188 G N 5.386 114.073 108.800 -0.188 0.000 2.830 188 G HA2 -0.143 3.817 3.960 0.000 0.000 0.298 188 G HA3 -0.143 3.817 3.960 0.000 0.000 0.298 188 G C -0.644 174.190 174.900 -0.111 0.000 1.031 188 G CA -0.321 44.685 45.100 -0.156 0.000 1.179 188 G HN 0.705 nan 8.290 nan 0.000 0.527 189 L N 2.212 123.373 121.223 -0.102 0.000 2.404 189 L HA 0.602 4.943 4.340 0.000 0.000 0.277 189 L C 0.784 177.646 176.870 -0.013 0.000 1.184 189 L CA 1.581 56.360 54.840 -0.102 0.000 1.013 189 L CB -0.283 41.700 42.059 -0.126 0.000 1.318 189 L HN 1.340 nan 8.230 nan 0.000 0.435 190 G N 1.388 110.224 108.800 0.059 0.000 2.442 190 G HA2 0.425 4.385 3.960 0.000 0.000 0.296 190 G HA3 0.425 4.385 3.960 0.000 0.000 0.296 190 G C 0.152 175.111 174.900 0.097 0.000 1.564 190 G CA 0.125 45.325 45.100 0.167 0.000 0.828 190 G HN 0.801 nan 8.290 nan 0.000 0.571 191 G N -0.344 108.510 108.800 0.090 0.000 4.011 191 G HA2 -0.296 3.664 3.960 0.000 0.000 0.348 191 G HA3 -0.296 3.664 3.960 0.000 0.000 0.348 191 G C 1.550 176.496 174.900 0.076 0.000 1.310 191 G CA 1.734 46.870 45.100 0.059 0.000 1.056 191 G HN 1.721 nan 8.290 nan 0.000 0.728 192 V N 2.277 122.222 119.914 0.052 0.000 2.871 192 V HA 0.215 4.335 4.120 0.000 0.000 0.256 192 V C 2.941 179.064 176.094 0.048 0.000 1.082 192 V CA 2.527 64.855 62.300 0.046 0.000 1.105 192 V CB -0.412 31.425 31.823 0.024 0.000 0.713 192 V HN 0.948 nan 8.190 nan 0.000 0.473 193 G N -1.311 107.512 108.800 0.037 0.000 2.394 193 G HA2 -0.194 3.766 3.960 0.000 0.000 0.214 193 G HA3 -0.194 3.766 3.960 0.000 0.000 0.214 193 G C 1.456 176.359 174.900 0.006 0.000 1.176 193 G CA 0.483 45.584 45.100 0.001 0.000 0.786 193 G HN 0.495 nan 8.290 nan 0.000 0.533 194 H N -0.041 119.023 119.070 -0.009 0.000 2.267 194 H HA -0.060 4.496 4.556 0.000 0.000 0.297 194 H C 2.738 178.086 175.328 0.034 0.000 1.080 194 H CA 1.676 57.725 56.048 0.002 0.000 1.278 194 H CB -0.007 29.753 29.762 -0.003 0.000 1.365 194 H HN 0.160 nan 8.280 nan 0.000 0.489 195 M N -0.107 119.596 119.600 0.172 0.000 2.358 195 M HA -0.073 4.407 4.480 0.000 0.000 0.264 195 M C 2.525 178.895 176.300 0.118 0.000 1.064 195 M CA 0.804 56.184 55.300 0.132 0.000 1.093 195 M CB -1.387 31.280 32.600 0.111 0.000 1.401 195 M HN 0.270 nan 8.290 nan 0.000 0.440 196 G N 0.161 109.019 108.800 0.097 0.000 2.433 196 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 196 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 196 G C 1.638 176.602 174.900 0.108 0.000 1.186 196 G CA 1.046 46.205 45.100 0.099 0.000 0.779 196 G HN 0.342 nan 8.290 nan 0.000 0.543 197 V N 0.930 120.882 119.914 0.063 0.000 2.287 197 V HA -0.230 3.890 4.120 0.000 0.000 0.248 197 V C 2.766 178.899 176.094 0.065 0.000 1.053 197 V CA 2.497 64.822 62.300 0.042 0.000 1.027 197 V CB -0.616 31.185 31.823 -0.036 0.000 0.646 197 V HN 0.327 nan 8.190 nan 0.000 0.447 198 K N -0.061 120.386 120.400 0.079 0.000 1.978 198 K HA -0.112 4.208 4.320 0.000 0.000 0.214 198 K C 2.050 178.717 176.600 0.112 0.000 1.049 198 K CA 1.940 58.282 56.287 0.091 0.000 0.939 198 K CB -0.391 32.174 32.500 0.108 0.000 0.721 198 K HN 0.338 nan 8.250 nan 0.000 0.441 199 I N 0.588 121.251 120.570 0.154 0.000 2.394 199 I HA -0.247 3.924 4.170 0.000 0.000 0.251 199 I C 2.333 178.547 176.117 0.162 0.000 1.136 199 I CA 0.904 62.342 61.300 0.230 0.000 1.425 199 I CB -0.250 37.920 38.000 0.284 0.000 1.079 199 I HN 0.233 nan 8.210 nan 0.000 0.425 200 A N 0.567 123.462 122.820 0.125 0.000 1.897 200 A HA -0.195 4.125 4.320 0.000 0.000 0.215 200 A C 2.236 179.833 177.584 0.022 0.000 1.181 200 A CA 1.418 53.517 52.037 0.104 0.000 0.620 200 A CB -0.316 18.886 19.000 0.335 0.000 0.821 200 A HN 0.180 nan 8.150 nan 0.000 0.443 201 K N 0.316 120.762 120.400 0.078 0.000 2.365 201 K HA 0.158 4.478 4.320 0.000 0.000 0.199 201 K C 1.615 178.235 176.600 0.033 0.000 1.045 201 K CA 1.192 57.512 56.287 0.056 0.000 0.962 201 K CB -0.399 32.126 32.500 0.042 0.000 0.759 201 K HN 0.326 nan 8.250 nan 0.000 0.469 202 A N -0.208 122.639 122.820 0.045 0.000 2.123 202 A HA 0.062 4.382 4.320 0.000 0.000 0.214 202 A C 1.679 179.306 177.584 0.071 0.000 1.152 202 A CA 0.681 52.744 52.037 0.043 0.000 0.728 202 A CB -0.323 18.705 19.000 0.046 0.000 0.814 202 A HN 0.323 nan 8.150 nan 0.000 0.464 203 M N -0.728 118.878 119.600 0.011 0.000 2.563 203 M HA 0.177 4.657 4.480 0.000 0.000 0.231 203 M C 1.059 177.302 176.300 -0.094 0.000 1.136 203 M CA 0.746 56.002 55.300 -0.073 0.000 1.026 203 M CB 0.246 32.618 32.600 -0.380 0.000 1.597 203 M HN 0.552 nan 8.290 nan 0.000 0.495 204 G N 1.417 110.213 108.800 -0.005 0.000 2.248 204 G HA2 -0.225 3.735 3.960 0.000 0.000 0.263 204 G HA3 -0.225 3.735 3.960 0.000 0.000 0.263 204 G C -0.531 174.510 174.900 0.235 0.000 1.082 204 G CA -0.249 44.910 45.100 0.098 0.000 0.863 204 G HN 0.662 nan 8.290 nan 0.000 0.495 205 H N -0.900 118.237 119.070 0.112 0.000 2.569 205 H HA 0.420 4.976 4.556 0.000 0.000 0.357 205 H C -0.195 175.192 175.328 0.098 0.000 1.153 205 H CA -1.019 55.102 56.048 0.121 0.000 1.193 205 H CB 1.511 31.369 29.762 0.161 0.000 1.602 205 H HN 0.255 nan 8.280 nan 0.000 0.523 206 H N 3.389 122.537 119.070 0.129 0.000 3.067 206 H HA 0.137 4.693 4.556 0.000 0.000 0.265 206 H C -1.042 174.292 175.328 0.009 0.000 1.234 206 H CA -0.223 55.853 56.048 0.047 0.000 1.452 206 H CB -0.306 29.459 29.762 0.005 0.000 1.527 206 H HN 0.232 nan 8.280 nan 0.000 0.486 207 V N 5.708 125.553 119.914 -0.115 0.000 2.407 207 V HA 0.155 4.275 4.120 0.000 0.000 0.278 207 V C 0.445 176.465 176.094 -0.124 0.000 1.037 207 V CA -0.415 61.847 62.300 -0.063 0.000 0.900 207 V CB 1.708 33.539 31.823 0.014 0.000 0.983 207 V HN 0.750 nan 8.190 nan 0.000 0.459 208 T N 4.634 119.155 114.554 -0.056 0.000 2.824 208 T HA 0.570 4.920 4.350 0.000 0.000 0.280 208 T C -0.313 174.353 174.700 -0.058 0.000 0.995 208 T CA -0.342 61.736 62.100 -0.037 0.000 1.009 208 T CB 1.675 70.546 68.868 0.005 0.000 0.955 208 T HN 0.339 nan 8.240 nan 0.000 0.452 209 V N 4.578 124.443 119.914 -0.082 0.000 2.472 209 V HA 0.535 4.655 4.120 0.000 0.000 0.290 209 V C 0.012 175.930 176.094 -0.294 0.000 1.037 209 V CA -0.804 61.398 62.300 -0.164 0.000 0.908 209 V CB 1.361 33.093 31.823 -0.151 0.000 0.985 209 V HN 0.745 nan 8.190 nan 0.000 0.454 210 I N 2.725 123.141 120.570 -0.258 0.000 2.648 210 I HA 0.721 4.891 4.170 0.000 0.000 0.304 210 I C 0.045 175.974 176.117 -0.313 0.000 1.009 210 I CA -0.256 60.895 61.300 -0.249 0.000 1.114 210 I CB 2.013 39.974 38.000 -0.065 0.000 1.293 210 I HN 0.637 nan 8.210 nan 0.000 0.449 211 S N 0.892 116.425 115.700 -0.279 0.000 2.550 211 S HA 0.283 4.753 4.470 0.000 0.000 0.270 211 S C 0.541 175.099 174.600 -0.070 0.000 1.145 211 S CA -0.167 57.903 58.200 -0.216 0.000 0.852 211 S CB 1.712 64.692 63.200 -0.368 0.000 1.119 211 S HN 0.783 nan 8.310 nan 0.000 0.465 212 S N 2.246 117.926 115.700 -0.032 0.000 2.357 212 S HA 0.060 4.530 4.470 0.000 0.000 0.221 212 S C 1.051 175.674 174.600 0.038 0.000 1.031 212 S CA 1.052 59.258 58.200 0.010 0.000 0.982 212 S CB -0.715 62.485 63.200 0.000 0.000 0.853 212 S HN 1.092 nan 8.310 nan 0.000 0.458 213 S N 2.196 117.932 115.700 0.059 0.000 2.768 213 S HA 0.452 4.922 4.470 0.000 0.000 0.300 213 S C 0.608 175.318 174.600 0.183 0.000 1.122 213 S CA -0.396 57.860 58.200 0.093 0.000 0.995 213 S CB 0.726 63.973 63.200 0.078 0.000 1.195 213 S HN 0.531 nan 8.310 nan 0.000 0.547 214 N N -0.161 118.639 118.700 0.166 0.000 2.254 214 N HA 0.057 4.797 4.740 0.000 0.000 0.190 214 N C 0.879 176.417 175.510 0.047 0.000 1.107 214 N CA -0.138 53.029 53.050 0.196 0.000 0.869 214 N CB -0.241 38.298 38.487 0.085 0.000 0.983 214 N HN 0.551 nan 8.380 nan 0.000 0.487 215 K N 1.281 121.723 120.400 0.070 0.000 2.032 215 K HA -0.038 4.282 4.320 0.000 0.000 0.209 215 K C 1.086 177.679 176.600 -0.011 0.000 1.048 215 K CA 1.193 57.490 56.287 0.017 0.000 0.927 215 K CB -0.042 32.481 32.500 0.038 0.000 0.712 215 K HN 0.198 nan 8.250 nan 0.000 0.441 216 K N 0.951 121.398 120.400 0.078 0.000 2.630 216 K HA -0.001 4.319 4.320 0.000 0.000 0.204 216 K C 1.460 178.033 176.600 -0.044 0.000 1.024 216 K CA -0.002 56.317 56.287 0.053 0.000 1.157 216 K CB 0.090 32.658 32.500 0.113 0.000 0.899 216 K HN 0.080 nan 8.250 nan 0.000 0.501 217 R N 1.216 121.465 120.500 -0.419 0.000 2.148 217 R HA -0.157 4.183 4.340 0.000 0.000 0.227 217 R C 1.619 177.742 176.300 -0.295 0.000 1.103 217 R CA 1.625 57.276 56.100 -0.749 0.000 0.983 217 R CB 0.252 30.070 30.300 -0.803 0.000 0.874 217 R HN 0.284 nan 8.270 nan 0.000 0.451 218 E N 0.530 120.635 120.200 -0.158 0.000 2.051 218 E HA -0.177 4.173 4.350 0.000 0.000 0.189 218 E C 0.526 177.127 176.600 0.001 0.000 0.979 218 E CA 1.335 57.703 56.400 -0.053 0.000 0.803 218 E CB -0.458 29.238 29.700 -0.007 0.000 0.761 218 E HN 0.500 nan 8.360 nan 0.000 0.451 219 E N 0.574 120.754 120.200 -0.035 0.000 2.424 219 E HA 0.397 4.747 4.350 0.000 0.000 0.237 219 E C 0.390 176.930 176.600 -0.101 0.000 1.381 219 E CA 0.252 56.599 56.400 -0.089 0.000 1.587 219 E CB 0.407 29.807 29.700 -0.500 0.000 1.398 219 E HN 0.335 nan 8.360 nan 0.000 0.439 220 A N 0.607 123.405 122.820 -0.037 0.000 1.696 220 A HA 0.190 4.510 4.320 0.000 0.000 0.184 220 A C 1.543 179.132 177.584 0.007 0.000 1.658 220 A CA -0.232 51.797 52.037 -0.015 0.000 1.194 220 A CB -0.231 18.830 19.000 0.102 0.000 1.036 220 A HN 0.228 nan 8.150 nan 0.000 0.579 221 L N -0.026 121.198 121.223 0.001 0.000 2.049 221 L HA 0.027 4.367 4.340 0.000 0.000 0.203 221 L C 1.125 177.995 176.870 0.001 0.000 1.074 221 L CA 1.006 55.845 54.840 -0.002 0.000 0.749 221 L CB -0.148 41.898 42.059 -0.022 0.000 0.907 221 L HN 0.415 nan 8.230 nan 0.000 0.439 222 Q N 0.165 119.964 119.800 -0.001 0.000 2.834 222 Q HA 0.117 4.457 4.340 0.000 0.000 0.271 222 Q C -0.677 175.354 176.000 0.052 0.000 1.196 222 Q CA -0.028 55.786 55.803 0.018 0.000 1.063 222 Q CB 0.754 29.496 28.738 0.007 0.000 1.265 222 Q HN 0.312 nan 8.270 nan 0.000 0.526 223 D N -0.851 119.590 120.400 0.068 0.000 1.018 223 D HA -0.079 4.561 4.640 0.000 0.000 0.859 223 D C 1.029 177.399 176.300 0.116 0.000 0.471 223 D CA 0.125 54.202 54.000 0.127 0.000 1.249 223 D CB -0.117 40.834 40.800 0.251 0.000 1.833 223 D HN 0.276 nan 8.370 nan 0.000 0.363 224 L N 0.898 122.167 121.223 0.076 0.000 2.209 224 L HA 0.230 4.570 4.340 0.000 0.000 0.207 224 L C 1.490 178.379 176.870 0.031 0.000 1.094 224 L CA 1.504 56.375 54.840 0.051 0.000 0.790 224 L CB 0.121 42.164 42.059 -0.025 0.000 0.932 224 L HN 0.435 nan 8.230 nan 0.000 0.447 225 G N 0.013 108.824 108.800 0.018 0.000 2.131 225 G HA2 -0.170 3.790 3.960 0.000 0.000 0.201 225 G HA3 -0.170 3.790 3.960 0.000 0.000 0.201 225 G C 0.260 175.152 174.900 -0.013 0.000 1.000 225 G CA -0.137 44.967 45.100 0.007 0.000 0.680 225 G HN 0.459 nan 8.290 nan 0.000 0.514 226 A N -0.260 122.551 122.820 -0.017 0.000 2.407 226 A HA 0.593 4.913 4.320 0.000 0.000 0.248 226 A C 1.000 178.547 177.584 -0.061 0.000 1.082 226 A CA 0.856 52.870 52.037 -0.039 0.000 0.785 226 A CB 0.342 19.334 19.000 -0.012 0.000 1.020 226 A HN 0.262 nan 8.150 nan 0.000 0.489 227 D N -0.356 119.956 120.400 -0.147 0.000 2.317 227 D HA 0.139 4.779 4.640 0.000 0.000 0.211 227 D C -0.020 176.234 176.300 -0.076 0.000 0.966 227 D CA 1.332 55.212 54.000 -0.201 0.000 0.876 227 D CB 0.294 40.712 40.800 -0.636 0.000 0.927 227 D HN 0.578 nan 8.370 nan 0.000 0.519 228 D N -2.139 118.247 120.400 -0.024 0.000 2.692 228 D HA 0.253 4.893 4.640 0.000 0.000 0.290 228 D C -1.932 174.439 176.300 0.119 0.000 1.281 228 D CA -0.774 53.260 54.000 0.056 0.000 0.804 228 D CB 1.045 41.884 40.800 0.064 0.000 1.331 228 D HN -0.155 nan 8.370 nan 0.000 0.432 229 Y N 0.786 121.077 120.300 -0.015 0.000 2.323 229 Y HA 0.529 5.079 4.550 0.000 0.000 0.322 229 Y C -1.870 174.028 175.900 -0.003 0.000 1.133 229 Y CA -0.597 57.494 58.100 -0.016 0.000 1.093 229 Y CB 1.226 39.673 38.460 -0.022 0.000 1.203 229 Y HN 0.220 nan 8.280 nan 0.000 0.427 230 V N 7.375 127.195 119.914 -0.157 0.000 2.789 230 V HA 0.580 4.700 4.120 0.000 0.000 0.311 230 V C -0.836 175.160 176.094 -0.163 0.000 1.073 230 V CA -0.836 61.424 62.300 -0.067 0.000 0.921 230 V CB 1.863 33.667 31.823 -0.032 0.000 1.009 230 V HN 0.740 nan 8.190 nan 0.000 0.426 231 I N 5.680 126.229 120.570 -0.035 0.000 2.529 231 I HA 0.256 4.426 4.170 0.000 0.000 0.284 231 I C 1.740 177.853 176.117 -0.006 0.000 1.082 231 I CA 0.758 62.046 61.300 -0.019 0.000 1.406 231 I CB 1.451 39.476 38.000 0.042 0.000 1.405 231 I HN 0.834 nan 8.210 nan 0.000 0.548 232 G N 3.507 112.327 108.800 0.032 0.000 2.421 232 G HA2 -0.238 3.723 3.960 0.000 0.000 0.216 232 G HA3 -0.238 3.723 3.960 0.000 0.000 0.216 232 G C 1.406 176.307 174.900 0.002 0.000 1.171 232 G CA 0.919 46.076 45.100 0.095 0.000 0.775 232 G HN 0.693 nan 8.290 nan 0.000 0.543 233 S N -0.256 115.457 115.700 0.023 0.000 2.603 233 S HA 0.043 4.513 4.470 0.000 0.000 0.229 233 S C 0.590 175.186 174.600 -0.007 0.000 0.972 233 S CA 0.204 58.406 58.200 0.003 0.000 0.935 233 S CB 0.150 63.364 63.200 0.023 0.000 0.769 233 S HN 0.326 nan 8.310 nan 0.000 0.536 234 D N 1.558 121.953 120.400 -0.007 0.000 2.396 234 D HA 0.181 4.821 4.640 0.000 0.000 0.225 234 D C 0.722 177.008 176.300 -0.024 0.000 1.121 234 D CA -0.110 53.886 54.000 -0.006 0.000 0.853 234 D CB 0.850 41.657 40.800 0.010 0.000 1.043 234 D HN 0.312 nan 8.370 nan 0.000 0.500 235 Q N 2.145 121.928 119.800 -0.027 0.000 2.079 235 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 235 Q C 1.896 177.879 176.000 -0.028 0.000 0.974 235 Q CA 1.343 57.124 55.803 -0.037 0.000 0.840 235 Q CB 0.140 28.858 28.738 -0.033 0.000 0.898 235 Q HN 0.586 nan 8.270 nan 0.000 0.430 236 A N 0.886 123.696 122.820 -0.016 0.000 1.969 236 A HA -0.134 4.186 4.320 0.000 0.000 0.218 236 A C 2.015 179.595 177.584 -0.008 0.000 1.169 236 A CA 1.054 53.084 52.037 -0.011 0.000 0.635 236 A CB -0.095 18.902 19.000 -0.005 0.000 0.810 236 A HN 0.012 nan 8.150 nan 0.000 0.445 237 K N -0.877 119.521 120.400 -0.004 0.000 2.137 237 K HA 0.150 4.470 4.320 0.000 0.000 0.202 237 K C 1.930 178.526 176.600 -0.008 0.000 1.052 237 K CA 0.936 57.224 56.287 0.002 0.000 0.961 237 K CB -0.276 32.233 32.500 0.016 0.000 0.741 237 K HN 0.544 nan 8.250 nan 0.000 0.452 238 M N 0.317 119.905 119.600 -0.021 0.000 2.229 238 M HA -0.104 4.376 4.480 0.000 0.000 0.264 238 M C 1.837 178.115 176.300 -0.037 0.000 1.063 238 M CA 1.171 56.450 55.300 -0.034 0.000 1.114 238 M CB 0.054 32.618 32.600 -0.061 0.000 1.387 238 M HN -0.069 nan 8.290 nan 0.000 0.420 239 S N 0.133 115.813 115.700 -0.034 0.000 2.453 239 S HA -0.093 4.377 4.470 0.000 0.000 0.231 239 S C 1.507 176.092 174.600 -0.024 0.000 1.005 239 S CA 0.834 59.015 58.200 -0.031 0.000 0.949 239 S CB -0.233 62.950 63.200 -0.028 0.000 0.774 239 S HN 0.501 nan 8.310 nan 0.000 0.510 240 E N 0.617 120.806 120.200 -0.018 0.000 2.106 240 E HA -0.037 4.313 4.350 0.000 0.000 0.192 240 E C 0.004 176.592 176.600 -0.019 0.000 0.984 240 E CA 0.627 57.018 56.400 -0.015 0.000 0.806 240 E CB -0.102 29.594 29.700 -0.007 0.000 0.750 240 E HN 0.325 nan 8.360 nan 0.000 0.458 241 L N 1.121 122.332 121.223 -0.020 0.000 2.536 241 L HA 0.136 4.476 4.340 0.000 0.000 0.242 241 L C 0.838 177.689 176.870 -0.032 0.000 1.280 241 L CA -0.362 54.463 54.840 -0.025 0.000 1.221 241 L CB 0.330 42.378 42.059 -0.018 0.000 1.449 241 L HN 0.047 nan 8.230 nan 0.000 0.405 242 A N 0.526 123.327 122.820 -0.032 0.000 1.889 242 A HA -0.060 4.260 4.320 0.000 0.000 0.209 242 A C 0.820 178.384 177.584 -0.034 0.000 1.315 242 A CA 0.967 52.984 52.037 -0.033 0.000 0.611 242 A CB -0.105 18.878 19.000 -0.029 0.000 0.950 242 A HN 0.453 nan 8.150 nan 0.000 0.477 243 D N -0.080 120.299 120.400 -0.035 0.000 2.622 243 D HA 0.397 5.037 4.640 0.000 0.000 0.262 243 D C 0.200 176.471 176.300 -0.048 0.000 1.189 243 D CA 0.046 54.024 54.000 -0.037 0.000 0.985 243 D CB 1.202 41.983 40.800 -0.032 0.000 0.994 243 D HN 0.217 nan 8.370 nan 0.000 0.513 244 S N 0.247 115.915 115.700 -0.054 0.000 2.370 244 S HA 0.080 4.550 4.470 0.000 0.000 0.214 244 S C 0.797 175.340 174.600 -0.093 0.000 1.033 244 S CA 0.121 58.278 58.200 -0.072 0.000 0.941 244 S CB 0.421 63.583 63.200 -0.062 0.000 0.886 244 S HN 0.284 nan 8.310 nan 0.000 0.521 245 L N 2.771 123.935 121.223 -0.098 0.000 2.399 245 L HA 0.345 4.685 4.340 0.000 0.000 0.266 245 L C 1.137 177.924 176.870 -0.138 0.000 1.114 245 L CA 0.355 55.106 54.840 -0.149 0.000 0.804 245 L CB 0.085 42.039 42.059 -0.174 0.000 1.146 245 L HN 0.250 nan 8.230 nan 0.000 0.451 246 D N 0.827 121.116 120.400 -0.185 0.000 2.213 246 D HA -0.037 4.603 4.640 0.000 0.000 0.205 246 D C -0.193 176.113 176.300 0.011 0.000 0.961 246 D CA 1.420 55.370 54.000 -0.083 0.000 0.853 246 D CB 0.479 41.250 40.800 -0.049 0.000 0.967 246 D HN 0.609 nan 8.370 nan 0.000 0.496 247 Y N -2.027 118.244 120.300 -0.048 0.000 2.625 247 Y HA 0.598 5.148 4.550 0.000 0.000 0.338 247 Y C -1.278 174.608 175.900 -0.023 0.000 1.123 247 Y CA -1.309 56.764 58.100 -0.045 0.000 1.046 247 Y CB 1.333 39.770 38.460 -0.038 0.000 1.299 247 Y HN -0.382 nan 8.280 nan 0.000 0.464 248 V N 3.786 123.817 119.914 0.196 0.000 2.733 248 V HA 0.434 4.554 4.120 0.000 0.000 0.306 248 V C -0.660 175.523 176.094 0.148 0.000 1.084 248 V CA -0.722 61.656 62.300 0.129 0.000 0.905 248 V CB 1.777 33.638 31.823 0.063 0.000 1.010 248 V HN 0.685 nan 8.190 nan 0.000 0.424 249 I N 2.540 123.193 120.570 0.139 0.000 2.822 249 I HA 0.568 4.738 4.170 0.000 0.000 0.312 249 I C -0.746 175.368 176.117 -0.007 0.000 1.011 249 I CA -0.503 60.841 61.300 0.074 0.000 1.105 249 I CB 2.112 40.172 38.000 0.100 0.000 1.291 249 I HN 0.629 nan 8.210 nan 0.000 0.474 250 D N 0.909 121.295 120.400 -0.024 0.000 2.505 250 D HA 0.253 4.893 4.640 0.000 0.000 0.250 250 D C 0.673 176.925 176.300 -0.079 0.000 1.164 250 D CA -0.177 53.770 54.000 -0.088 0.000 0.870 250 D CB 1.800 42.563 40.800 -0.061 0.000 1.160 250 D HN 0.655 nan 8.370 nan 0.000 0.549 251 T N -0.583 113.900 114.554 -0.117 0.000 3.022 251 T HA 0.060 4.410 4.350 0.000 0.000 0.250 251 T C 0.821 175.445 174.700 -0.128 0.000 1.060 251 T CA -0.223 61.825 62.100 -0.087 0.000 1.013 251 T CB 0.118 68.945 68.868 -0.068 0.000 0.982 251 T HN 0.218 nan 8.240 nan 0.000 0.508 252 V N 3.813 123.591 119.914 -0.227 0.000 2.557 252 V HA 0.258 4.378 4.120 0.000 0.000 0.301 252 V C -1.745 174.251 176.094 -0.164 0.000 1.026 252 V CA -1.062 61.078 62.300 -0.268 0.000 1.137 252 V CB 1.270 32.779 31.823 -0.524 0.000 0.917 252 V HN 0.230 nan 8.190 nan 0.000 0.484 253 P HA 0.251 nan 4.420 nan 0.000 0.255 253 P C -0.253 177.062 177.300 0.025 0.000 1.248 253 P CA 0.393 63.483 63.100 -0.018 0.000 0.807 253 P CB 0.448 32.136 31.700 -0.020 0.000 1.150 254 V N -1.771 118.175 119.914 0.054 0.000 3.258 254 V HA 0.263 4.383 4.120 0.000 0.000 0.299 254 V C -1.006 175.219 176.094 0.219 0.000 1.376 254 V CA -1.183 61.188 62.300 0.119 0.000 1.063 254 V CB 1.712 33.582 31.823 0.078 0.000 1.103 254 V HN -0.127 nan 8.190 nan 0.000 0.451 255 H N 4.490 123.629 119.070 0.116 0.000 3.343 255 H HA 0.054 4.610 4.556 0.000 0.000 0.207 255 H C -0.053 175.359 175.328 0.141 0.000 0.784 255 H CA 1.305 57.411 56.048 0.098 0.000 1.351 255 H CB -0.579 29.213 29.762 0.051 0.000 1.527 255 H HN 0.683 nan 8.280 nan 0.000 0.512 256 H N 2.189 121.091 119.070 -0.280 0.000 2.621 256 H HA 0.668 5.224 4.556 0.000 0.000 0.360 256 H C -0.847 174.338 175.328 -0.240 0.000 1.163 256 H CA -1.001 54.923 56.048 -0.206 0.000 1.194 256 H CB 1.122 30.843 29.762 -0.068 0.000 1.649 256 H HN 0.538 nan 8.280 nan 0.000 0.532 257 A N 3.236 125.968 122.820 -0.147 0.000 2.289 257 A HA 0.331 4.652 4.320 0.000 0.000 0.298 257 A C 1.174 178.786 177.584 0.046 0.000 1.208 257 A CA -0.768 51.194 52.037 -0.124 0.000 0.845 257 A CB 0.084 19.052 19.000 -0.053 0.000 1.125 257 A HN 0.787 nan 8.150 nan 0.000 0.517 258 L N 1.477 122.682 121.223 -0.030 0.000 2.156 258 L HA -0.119 4.221 4.340 0.000 0.000 0.208 258 L C 2.081 179.006 176.870 0.092 0.000 1.095 258 L CA 1.281 56.161 54.840 0.066 0.000 0.770 258 L CB -0.387 41.670 42.059 -0.004 0.000 0.914 258 L HN 0.795 nan 8.230 nan 0.000 0.439 259 E N -0.003 120.223 120.200 0.043 0.000 2.150 259 E HA -0.159 4.191 4.350 0.000 0.000 0.193 259 E C -0.595 175.974 176.600 -0.053 0.000 0.985 259 E CA 0.852 57.262 56.400 0.017 0.000 0.814 259 E CB -1.154 28.553 29.700 0.012 0.000 0.752 259 E HN 0.363 nan 8.360 nan 0.000 0.466 260 P HA -0.222 nan 4.420 nan 0.000 0.217 260 P C 0.680 177.711 177.300 -0.449 0.000 1.162 260 P CA 1.433 64.328 63.100 -0.342 0.000 0.901 260 P CB -0.080 31.328 31.700 -0.487 0.000 0.793 261 Y N -2.081 118.227 120.300 0.013 0.000 2.519 261 Y HA 0.029 4.579 4.550 0.000 0.000 0.287 261 Y C 2.144 178.044 175.900 -0.000 0.000 1.128 261 Y CA 0.265 58.373 58.100 0.013 0.000 1.282 261 Y CB -0.550 37.940 38.460 0.050 0.000 1.027 261 Y HN -0.117 nan 8.280 nan 0.000 0.551 262 L N -1.449 119.828 121.223 0.090 0.000 2.418 262 L HA -0.119 4.221 4.340 0.000 0.000 0.218 262 L C 2.243 179.120 176.870 0.011 0.000 1.125 262 L CA 0.468 55.337 54.840 0.049 0.000 0.835 262 L CB -0.267 41.819 42.059 0.045 0.000 0.953 262 L HN 0.077 nan 8.230 nan 0.000 0.454 263 S N 0.125 115.813 115.700 -0.019 0.000 2.382 263 S HA -0.115 4.355 4.470 0.000 0.000 0.228 263 S C 1.521 176.104 174.600 -0.028 0.000 1.027 263 S CA 0.951 59.132 58.200 -0.032 0.000 0.991 263 S CB -0.180 62.984 63.200 -0.059 0.000 0.823 263 S HN 0.200 nan 8.310 nan 0.000 0.469 264 L N 1.360 122.570 121.223 -0.021 0.000 2.786 264 L HA 0.184 4.524 4.340 0.000 0.000 0.250 264 L C -0.345 176.512 176.870 -0.022 0.000 1.151 264 L CA 0.876 55.705 54.840 -0.019 0.000 0.910 264 L CB -0.914 41.146 42.059 0.001 0.000 1.082 264 L HN 0.192 nan 8.230 nan 0.000 0.433 265 L N -0.261 120.950 121.223 -0.020 0.000 2.376 265 L HA 0.364 4.704 4.340 0.000 0.000 0.275 265 L C 0.266 177.120 176.870 -0.027 0.000 0.987 265 L CA -0.816 54.009 54.840 -0.025 0.000 0.828 265 L CB 1.589 43.639 42.059 -0.015 0.000 1.249 265 L HN 0.097 nan 8.230 nan 0.000 0.409 266 K N 2.095 122.474 120.400 -0.035 0.000 2.136 266 K HA 0.383 4.703 4.320 0.000 0.000 0.237 266 K C -0.048 176.536 176.600 -0.026 0.000 1.048 266 K CA -0.843 55.425 56.287 -0.032 0.000 0.880 266 K CB 0.672 33.148 32.500 -0.040 0.000 1.105 266 K HN 0.311 nan 8.250 nan 0.000 0.507 267 L N 2.005 123.214 121.223 -0.023 0.000 2.615 267 L HA -0.010 4.330 4.340 0.000 0.000 0.271 267 L C -0.746 176.112 176.870 -0.019 0.000 1.183 267 L CA 1.313 56.142 54.840 -0.019 0.000 0.933 267 L CB -0.944 41.105 42.059 -0.017 0.000 1.199 267 L HN 0.812 nan 8.230 nan 0.000 0.487 268 D N 1.894 122.283 120.400 -0.019 0.000 3.059 268 D HA -0.144 4.496 4.640 0.000 0.000 0.208 268 D C 0.631 176.915 176.300 -0.026 0.000 1.079 268 D CA 1.096 55.083 54.000 -0.021 0.000 0.986 268 D CB -1.544 39.247 40.800 -0.016 0.000 1.090 268 D HN 0.933 nan 8.370 nan 0.000 0.428 269 G N 0.178 108.963 108.800 -0.026 0.000 2.630 269 G HA2 0.298 4.258 3.960 0.000 0.000 0.236 269 G HA3 0.298 4.258 3.960 0.000 0.000 0.236 269 G C 0.025 174.898 174.900 -0.044 0.000 1.248 269 G CA -0.081 45.005 45.100 -0.024 0.000 0.844 269 G HN 0.079 nan 8.290 nan 0.000 0.588 270 K N 0.699 121.079 120.400 -0.034 0.000 2.413 270 K HA 0.335 4.655 4.320 0.000 0.000 0.257 270 K C -0.493 176.060 176.600 -0.077 0.000 0.946 270 K CA -0.522 55.697 56.287 -0.112 0.000 0.823 270 K CB 2.351 34.722 32.500 -0.216 0.000 1.109 270 K HN 0.230 nan 8.250 nan 0.000 0.427 271 L N 5.657 126.816 121.223 -0.106 0.000 2.283 271 L HA 0.399 4.739 4.340 0.000 0.000 0.287 271 L C -0.875 175.919 176.870 -0.127 0.000 1.073 271 L CA -0.442 54.357 54.840 -0.068 0.000 0.822 271 L CB 0.344 42.374 42.059 -0.048 0.000 1.186 271 L HN 0.650 nan 8.230 nan 0.000 0.436 272 I N 6.030 126.547 120.570 -0.088 0.000 2.388 272 I HA 0.246 4.416 4.170 0.000 0.000 0.281 272 I C -0.119 175.994 176.117 -0.007 0.000 1.046 272 I CA -0.398 60.846 61.300 -0.092 0.000 1.187 272 I CB 1.082 39.029 38.000 -0.089 0.000 1.351 272 I HN 0.390 nan 8.210 nan 0.000 0.472 273 L N 6.328 127.553 121.223 0.003 0.000 2.410 273 L HA 0.216 4.557 4.340 0.000 0.000 0.273 273 L C 1.007 177.918 176.870 0.068 0.000 1.152 273 L CA -0.008 54.857 54.840 0.041 0.000 0.855 273 L CB 0.719 42.805 42.059 0.045 0.000 1.129 273 L HN 0.656 nan 8.230 nan 0.000 0.463 274 M N 1.443 121.081 119.600 0.062 0.000 2.999 274 M HA 0.212 4.692 4.480 0.000 0.000 0.246 274 M C 1.195 177.546 176.300 0.086 0.000 1.478 274 M CA 0.123 55.469 55.300 0.077 0.000 1.243 274 M CB -1.112 31.517 32.600 0.048 0.000 1.213 274 M HN 0.585 nan 8.290 nan 0.000 0.564 275 G N 1.620 110.457 108.800 0.061 0.000 2.464 275 G HA2 0.260 4.220 3.960 0.000 0.000 0.231 275 G HA3 0.260 4.220 3.960 0.000 0.000 0.231 275 G C -0.260 174.700 174.900 0.100 0.000 1.267 275 G CA -0.330 44.811 45.100 0.067 0.000 0.863 275 G HN 0.157 nan 8.290 nan 0.000 0.559 276 V N 3.492 123.470 119.914 0.106 0.000 2.372 276 V HA 0.203 4.323 4.120 0.000 0.000 0.261 276 V C 0.445 176.591 176.094 0.088 0.000 1.055 276 V CA 0.082 62.450 62.300 0.114 0.000 0.930 276 V CB 0.400 32.301 31.823 0.130 0.000 1.031 276 V HN 0.509 nan 8.190 nan 0.000 0.479 277 I N 5.932 126.560 120.570 0.096 0.000 2.460 277 I HA 0.280 4.450 4.170 0.000 0.000 0.277 277 I C 0.419 176.588 176.117 0.086 0.000 1.057 277 I CA -0.444 60.916 61.300 0.101 0.000 1.179 277 I CB 0.852 38.933 38.000 0.135 0.000 1.329 277 I HN 0.728 nan 8.210 nan 0.000 0.478 278 N N 6.272 125.009 118.700 0.062 0.000 2.497 278 N HA 0.324 5.064 4.740 0.000 0.000 0.268 278 N C -0.609 174.923 175.510 0.037 0.000 1.171 278 N CA -0.435 52.639 53.050 0.039 0.000 0.948 278 N CB 0.597 39.095 38.487 0.019 0.000 1.069 278 N HN 0.445 nan 8.380 nan 0.000 0.460 279 N N 0.071 118.779 118.700 0.014 0.000 4.276 279 N HA -0.056 4.684 4.740 0.000 0.000 0.336 279 N C -2.945 172.580 175.510 0.025 0.000 2.203 279 N CA -0.592 52.438 53.050 -0.033 0.000 2.781 279 N CB -0.726 37.678 38.487 -0.139 0.000 0.353 279 N HN 0.527 nan 8.380 nan 0.000 0.582 280 P HA 0.209 nan 4.420 nan 0.000 0.266 280 P C 0.104 177.500 177.300 0.160 0.000 1.195 280 P CA -0.049 63.091 63.100 0.066 0.000 0.768 280 P CB 0.651 32.378 31.700 0.045 0.000 0.838 281 L N 2.141 123.456 121.223 0.153 0.000 2.400 281 L HA 0.460 4.800 4.340 0.000 0.000 0.264 281 L C 0.678 177.647 176.870 0.166 0.000 1.061 281 L CA -0.744 54.184 54.840 0.147 0.000 0.799 281 L CB 0.957 43.011 42.059 -0.007 0.000 1.240 281 L HN 0.421 nan 8.230 nan 0.000 0.461 282 Q N 1.775 121.661 119.800 0.143 0.000 2.399 282 Q HA 0.574 4.914 4.340 0.000 0.000 0.276 282 Q C -1.449 174.712 176.000 0.269 0.000 1.098 282 Q CA -0.643 55.280 55.803 0.200 0.000 0.827 282 Q CB 2.608 31.414 28.738 0.113 0.000 1.386 282 Q HN 0.530 nan 8.270 nan 0.000 0.443 283 F N -0.848 119.096 119.950 -0.011 0.000 2.654 283 F HA 0.625 5.152 4.527 0.000 0.000 0.308 283 F C -1.850 173.942 175.800 -0.012 0.000 1.108 283 F CA -1.326 56.665 58.000 -0.015 0.000 0.957 283 F CB 1.382 40.372 39.000 -0.016 0.000 1.309 283 F HN 0.374 nan 8.300 nan 0.000 0.446 284 L N 2.815 124.015 121.223 -0.038 0.000 2.264 284 L HA 0.319 4.659 4.340 0.000 0.000 0.289 284 L C 0.813 177.648 176.870 -0.059 0.000 1.044 284 L CA -0.528 54.229 54.840 -0.138 0.000 0.807 284 L CB 1.803 43.832 42.059 -0.049 0.000 1.192 284 L HN 0.939 nan 8.230 nan 0.000 0.425 285 T N 1.787 116.218 114.554 -0.205 0.000 2.746 285 T HA -0.099 4.251 4.350 0.000 0.000 0.267 285 T C -0.729 173.988 174.700 0.028 0.000 1.039 285 T CA 1.071 63.147 62.100 -0.040 0.000 1.142 285 T CB -0.758 68.038 68.868 -0.121 0.000 0.866 285 T HN 0.483 nan 8.240 nan 0.000 0.444 286 P HA -0.151 nan 4.420 nan 0.000 0.222 286 P C 1.521 178.833 177.300 0.020 0.000 1.157 286 P CA 1.216 64.317 63.100 0.002 0.000 0.905 286 P CB -0.319 31.370 31.700 -0.018 0.000 0.792 287 L N -2.167 119.077 121.223 0.035 0.000 2.093 287 L HA -0.131 4.209 4.340 0.000 0.000 0.208 287 L C 2.495 179.388 176.870 0.039 0.000 1.085 287 L CA 1.238 56.097 54.840 0.033 0.000 0.755 287 L CB -1.124 40.958 42.059 0.038 0.000 0.904 287 L HN 0.004 nan 8.230 nan 0.000 0.435 288 L N -0.713 120.553 121.223 0.073 0.000 2.083 288 L HA -0.202 4.138 4.340 0.000 0.000 0.209 288 L C 2.673 179.568 176.870 0.042 0.000 1.083 288 L CA 1.277 56.156 54.840 0.066 0.000 0.752 288 L CB -0.452 41.680 42.059 0.121 0.000 0.899 288 L HN 0.366 nan 8.230 nan 0.000 0.433 289 M N -0.481 119.144 119.600 0.042 0.000 2.476 289 M HA -0.129 4.351 4.480 0.000 0.000 0.262 289 M C 2.200 178.508 176.300 0.012 0.000 1.079 289 M CA 1.062 56.377 55.300 0.025 0.000 1.104 289 M CB -0.098 32.515 32.600 0.022 0.000 1.409 289 M HN 0.353 nan 8.290 nan 0.000 0.467 290 L N -0.317 120.913 121.223 0.011 0.000 1.973 290 L HA -0.037 4.304 4.340 0.000 0.000 0.208 290 L C 1.830 178.700 176.870 -0.000 0.000 1.073 290 L CA 1.737 56.579 54.840 0.002 0.000 0.746 290 L CB -0.542 41.517 42.059 0.001 0.000 0.891 290 L HN 0.288 nan 8.230 nan 0.000 0.433 291 G N -1.326 107.474 108.800 0.000 0.000 3.337 291 G HA2 0.045 4.005 3.960 0.000 0.000 0.246 291 G HA3 0.045 4.005 3.960 0.000 0.000 0.246 291 G C 0.536 175.432 174.900 -0.006 0.000 1.131 291 G CA -0.208 44.889 45.100 -0.005 0.000 0.773 291 G HN 0.446 nan 8.290 nan 0.000 0.544 292 R N -0.323 120.177 120.500 -0.001 0.000 3.146 292 R HA -0.173 4.167 4.340 0.000 0.000 0.250 292 R C -0.681 175.611 176.300 -0.012 0.000 0.912 292 R CA 0.606 56.704 56.100 -0.003 0.000 0.633 292 R CB -1.491 28.805 30.300 -0.005 0.000 1.180 292 R HN 0.351 nan 8.270 nan 0.000 0.464 293 K N 0.660 121.054 120.400 -0.010 0.000 2.164 293 K HA 0.505 4.825 4.320 0.000 0.000 0.258 293 K C -0.462 176.109 176.600 -0.048 0.000 0.951 293 K CA -0.817 55.454 56.287 -0.027 0.000 0.844 293 K CB 2.281 34.772 32.500 -0.014 0.000 1.099 293 K HN -0.000 nan 8.250 nan 0.000 0.435 294 V N 4.532 124.397 119.914 -0.082 0.000 2.435 294 V HA 0.450 4.570 4.120 0.000 0.000 0.290 294 V C -0.359 175.631 176.094 -0.173 0.000 1.030 294 V CA -0.744 61.479 62.300 -0.128 0.000 0.881 294 V CB 1.210 32.946 31.823 -0.144 0.000 0.983 294 V HN 0.599 nan 8.190 nan 0.000 0.445 295 I N 3.898 124.344 120.570 -0.208 0.000 2.436 295 I HA 0.663 4.833 4.170 0.000 0.000 0.289 295 I C -0.099 175.893 176.117 -0.208 0.000 1.010 295 I CA -0.087 61.077 61.300 -0.226 0.000 1.098 295 I CB 2.123 39.940 38.000 -0.304 0.000 1.266 295 I HN 0.648 nan 8.210 nan 0.000 0.434 296 T N 3.255 117.693 114.554 -0.192 0.000 2.762 296 T HA 0.765 5.115 4.350 0.000 0.000 0.301 296 T C -1.045 173.622 174.700 -0.055 0.000 1.299 296 T CA -0.584 61.438 62.100 -0.130 0.000 1.005 296 T CB 2.050 70.799 68.868 -0.198 0.000 1.377 296 T HN 0.810 nan 8.240 nan 0.000 0.504 297 G N 0.770 109.595 108.800 0.041 0.000 2.571 297 G HA2 0.600 4.560 3.960 0.000 0.000 0.304 297 G HA3 0.600 4.560 3.960 0.000 0.000 0.304 297 G C -1.092 173.932 174.900 0.207 0.000 1.314 297 G CA -0.371 44.794 45.100 0.108 0.000 0.975 297 G HN 0.780 nan 8.290 nan 0.000 0.485 298 S N 0.254 116.099 115.700 0.242 0.000 2.532 298 S HA 0.802 5.272 4.470 0.000 0.000 0.301 298 S C -1.592 173.222 174.600 0.357 0.000 1.083 298 S CA -0.711 57.680 58.200 0.317 0.000 1.025 298 S CB 1.476 64.846 63.200 0.283 0.000 1.056 298 S HN 0.714 nan 8.310 nan 0.000 0.494 299 F N 6.746 126.858 119.950 0.270 0.000 2.499 299 F HA 0.477 5.004 4.527 0.000 0.000 0.333 299 F C 0.699 176.527 175.800 0.046 0.000 1.138 299 F CA -0.936 57.161 58.000 0.161 0.000 0.945 299 F CB 0.419 39.556 39.000 0.229 0.000 1.181 299 F HN 0.915 nan 8.300 nan 0.000 0.435 300 I N 2.332 122.691 120.570 -0.353 0.000 4.908 300 I HA -0.246 3.924 4.170 0.000 0.000 0.038 300 I C 0.360 176.426 176.117 -0.086 0.000 0.635 300 I CA 1.170 62.306 61.300 -0.274 0.000 0.245 300 I CB -1.469 36.247 38.000 -0.473 0.000 0.339 300 I HN 0.761 nan 8.210 nan 0.000 0.159 301 G N 0.110 108.855 108.800 -0.091 0.000 2.690 301 G HA2 0.565 4.525 3.960 0.000 0.000 0.293 301 G HA3 0.565 4.525 3.960 0.000 0.000 0.293 301 G C -0.964 173.909 174.900 -0.045 0.000 1.399 301 G CA 0.064 45.151 45.100 -0.022 0.000 0.890 301 G HN 1.179 nan 8.290 nan 0.000 0.485 302 S N 0.924 116.607 115.700 -0.028 0.000 2.617 302 S HA 0.294 4.764 4.470 0.000 0.000 0.269 302 S C 1.615 176.185 174.600 -0.050 0.000 1.292 302 S CA -0.492 57.677 58.200 -0.051 0.000 1.010 302 S CB 1.045 64.223 63.200 -0.037 0.000 0.944 302 S HN 0.393 nan 8.310 nan 0.000 0.536 303 M N 1.674 121.218 119.600 -0.093 0.000 2.213 303 M HA -0.048 4.432 4.480 0.000 0.000 0.263 303 M C 2.004 178.273 176.300 -0.052 0.000 1.062 303 M CA 1.645 56.894 55.300 -0.085 0.000 1.105 303 M CB -1.488 31.017 32.600 -0.158 0.000 1.385 303 M HN 0.877 nan 8.290 nan 0.000 0.417 304 K N 0.778 121.149 120.400 -0.048 0.000 2.057 304 K HA -0.155 4.165 4.320 0.000 0.000 0.207 304 K C 1.719 178.318 176.600 -0.002 0.000 1.049 304 K CA 1.366 57.638 56.287 -0.024 0.000 0.931 304 K CB 0.072 32.559 32.500 -0.021 0.000 0.714 304 K HN 0.424 nan 8.250 nan 0.000 0.440 305 E N -0.756 119.456 120.200 0.019 0.000 2.482 305 E HA -0.063 4.287 4.350 0.000 0.000 0.196 305 E C 0.898 177.486 176.600 -0.020 0.000 1.047 305 E CA 0.895 57.332 56.400 0.061 0.000 0.869 305 E CB 0.195 29.997 29.700 0.170 0.000 0.836 305 E HN 0.214 nan 8.360 nan 0.000 0.520 306 T N 1.042 115.577 114.554 -0.031 0.000 3.035 306 T HA -0.015 4.335 4.350 0.000 0.000 0.259 306 T C 1.561 176.229 174.700 -0.054 0.000 1.078 306 T CA 0.398 62.468 62.100 -0.050 0.000 1.132 306 T CB 0.172 69.025 68.868 -0.027 0.000 0.900 306 T HN 0.117 nan 8.240 nan 0.000 0.480 307 E N 1.713 121.892 120.200 -0.035 0.000 2.047 307 E HA -0.099 4.251 4.350 0.000 0.000 0.191 307 E C 2.231 178.806 176.600 -0.041 0.000 0.987 307 E CA 1.011 57.399 56.400 -0.021 0.000 0.799 307 E CB -0.087 29.608 29.700 -0.009 0.000 0.752 307 E HN 0.603 nan 8.360 nan 0.000 0.449 308 E N 0.607 120.772 120.200 -0.058 0.000 2.031 308 E HA -0.175 4.175 4.350 0.000 0.000 0.193 308 E C 2.091 178.558 176.600 -0.221 0.000 0.994 308 E CA 0.873 57.227 56.400 -0.076 0.000 0.800 308 E CB -0.212 29.479 29.700 -0.014 0.000 0.752 308 E HN 0.120 nan 8.360 nan 0.000 0.447 309 M N 0.956 120.256 119.600 -0.500 0.000 2.143 309 M HA -0.199 4.281 4.480 0.000 0.000 0.258 309 M C 2.025 178.196 176.300 -0.214 0.000 1.071 309 M CA 1.409 56.296 55.300 -0.688 0.000 1.088 309 M CB -0.323 31.906 32.600 -0.618 0.000 1.360 309 M HN 0.117 nan 8.290 nan 0.000 0.404 310 L N 0.468 121.617 121.223 -0.124 0.000 2.049 310 L HA -0.072 4.268 4.340 0.000 0.000 0.203 310 L C 2.333 179.189 176.870 -0.024 0.000 1.074 310 L CA 1.871 56.680 54.840 -0.052 0.000 0.749 310 L CB -1.091 40.945 42.059 -0.037 0.000 0.907 310 L HN 0.272 nan 8.230 nan 0.000 0.439 311 E N -1.401 118.793 120.200 -0.010 0.000 2.268 311 E HA -0.240 4.110 4.350 0.000 0.000 0.195 311 E C 2.010 178.634 176.600 0.040 0.000 0.995 311 E CA 0.863 57.270 56.400 0.011 0.000 0.836 311 E CB -0.247 29.465 29.700 0.020 0.000 0.763 311 E HN 0.425 nan 8.360 nan 0.000 0.491 312 F N -0.812 119.079 119.950 -0.098 0.000 2.094 312 F HA -0.124 4.403 4.527 0.000 0.000 0.291 312 F C 2.131 177.901 175.800 -0.050 0.000 1.109 312 F CA 1.088 59.048 58.000 -0.067 0.000 1.221 312 F CB -0.460 38.472 39.000 -0.112 0.000 1.014 312 F HN 0.008 nan 8.300 nan 0.000 0.473 313 C N 1.555 120.821 119.300 -0.055 0.000 2.399 313 C HA -0.156 4.304 4.460 0.000 0.000 0.296 313 C C 2.719 177.637 174.990 -0.121 0.000 1.415 313 C CA 1.319 60.275 59.018 -0.105 0.000 1.798 313 C CB -1.569 26.161 27.740 -0.017 0.000 1.802 313 C HN 0.506 nan 8.230 nan 0.000 0.549 314 K N 0.911 121.247 120.400 -0.107 0.000 2.020 314 K HA -0.130 4.190 4.320 0.000 0.000 0.206 314 K C 2.149 178.682 176.600 -0.112 0.000 1.038 314 K CA 1.385 57.622 56.287 -0.083 0.000 0.947 314 K CB -0.378 32.092 32.500 -0.050 0.000 0.744 314 K HN 0.548 nan 8.250 nan 0.000 0.442 315 E N 0.660 120.776 120.200 -0.139 0.000 2.038 315 E HA -0.140 4.210 4.350 0.000 0.000 0.195 315 E C -0.277 176.202 176.600 -0.202 0.000 1.000 315 E CA 1.138 57.451 56.400 -0.144 0.000 0.803 315 E CB 0.205 29.830 29.700 -0.125 0.000 0.750 315 E HN 0.014 nan 8.360 nan 0.000 0.448 316 K N 1.192 121.376 120.400 -0.359 0.000 2.231 316 K HA 0.214 4.534 4.320 0.000 0.000 0.275 316 K C -0.295 176.162 176.600 -0.238 0.000 1.105 316 K CA -0.015 56.076 56.287 -0.327 0.000 0.931 316 K CB 0.659 32.844 32.500 -0.525 0.000 1.296 316 K HN 0.202 nan 8.250 nan 0.000 0.446 317 G N 4.533 113.249 108.800 -0.140 0.000 2.577 317 G HA2 0.020 3.980 3.960 0.000 0.000 0.290 317 G HA3 0.020 3.980 3.960 0.000 0.000 0.290 317 G C -0.046 174.813 174.900 -0.067 0.000 0.703 317 G CA -0.218 44.827 45.100 -0.091 0.000 2.032 317 G HN 0.292 nan 8.290 nan 0.000 0.508 318 L N 1.264 122.448 121.223 -0.065 0.000 2.343 318 L HA 0.677 5.017 4.340 0.000 0.000 0.275 318 L C 0.479 177.347 176.870 -0.003 0.000 1.056 318 L CA -0.174 54.652 54.840 -0.023 0.000 0.804 318 L CB 1.400 43.456 42.059 -0.005 0.000 1.203 318 L HN 0.335 nan 8.230 nan 0.000 0.440 319 S N 0.404 116.114 115.700 0.018 0.000 2.596 319 S HA 0.719 5.189 4.470 0.000 0.000 0.270 319 S C -1.109 173.521 174.600 0.050 0.000 1.155 319 S CA -0.529 57.684 58.200 0.022 0.000 0.827 319 S CB 2.281 65.484 63.200 0.005 0.000 1.130 319 S HN 0.540 nan 8.310 nan 0.000 0.467 320 S N 0.572 116.293 115.700 0.035 0.000 2.541 320 S HA 0.592 5.062 4.470 0.000 0.000 0.271 320 S C -1.294 173.300 174.600 -0.010 0.000 1.133 320 S CA -0.610 57.618 58.200 0.047 0.000 0.876 320 S CB 0.768 63.996 63.200 0.047 0.000 1.105 320 S HN 0.506 nan 8.310 nan 0.000 0.470 321 I N 3.783 124.321 120.570 -0.052 0.000 2.494 321 I HA 0.232 4.402 4.170 0.000 0.000 0.289 321 I C -0.157 175.893 176.117 -0.111 0.000 1.106 321 I CA 0.574 61.779 61.300 -0.158 0.000 1.369 321 I CB -0.088 37.653 38.000 -0.433 0.000 1.410 321 I HN 0.384 nan 8.210 nan 0.000 0.523 322 I N 5.064 125.592 120.570 -0.071 0.000 2.474 322 I HA 0.445 4.615 4.170 0.000 0.000 0.294 322 I C -0.030 176.083 176.117 -0.006 0.000 1.005 322 I CA -0.756 60.527 61.300 -0.028 0.000 1.113 322 I CB 1.675 39.677 38.000 0.004 0.000 1.289 322 I HN 0.523 nan 8.210 nan 0.000 0.436 323 E N 5.146 125.379 120.200 0.056 0.000 2.073 323 E HA 0.381 4.731 4.350 0.000 0.000 0.269 323 E C -1.278 175.463 176.600 0.235 0.000 0.917 323 E CA -0.570 55.911 56.400 0.135 0.000 0.757 323 E CB 1.692 31.508 29.700 0.194 0.000 1.111 323 E HN 0.431 nan 8.360 nan 0.000 0.410 324 V N 5.684 125.657 119.914 0.098 0.000 2.385 324 V HA 0.178 4.298 4.120 0.000 0.000 0.269 324 V C 0.382 176.480 176.094 0.006 0.000 1.043 324 V CA -0.540 61.789 62.300 0.049 0.000 0.906 324 V CB 0.718 32.539 31.823 -0.003 0.000 0.995 324 V HN 0.445 nan 8.190 nan 0.000 0.467 325 V N 2.833 122.740 119.914 -0.012 0.000 2.881 325 V HA 0.730 4.850 4.120 0.000 0.000 0.316 325 V C -0.029 175.987 176.094 -0.130 0.000 1.070 325 V CA -1.150 61.106 62.300 -0.073 0.000 0.976 325 V CB 1.826 33.642 31.823 -0.012 0.000 1.038 325 V HN 0.600 nan 8.190 nan 0.000 0.446 326 K N 1.414 121.726 120.400 -0.147 0.000 2.179 326 K HA 0.425 4.745 4.320 0.000 0.000 0.238 326 K C 0.593 177.024 176.600 -0.281 0.000 1.033 326 K CA -0.780 55.395 56.287 -0.187 0.000 0.926 326 K CB 0.654 33.059 32.500 -0.159 0.000 1.151 326 K HN 0.812 nan 8.250 nan 0.000 0.492 327 M N 1.495 120.870 119.600 -0.374 0.000 2.562 327 M HA -0.083 4.397 4.480 0.000 0.000 0.257 327 M C 0.351 176.090 176.300 -0.935 0.000 1.099 327 M CA 1.443 56.356 55.300 -0.646 0.000 1.099 327 M CB -0.696 31.532 32.600 -0.619 0.000 1.427 327 M HN 0.578 nan 8.290 nan 0.000 0.489 328 D N -2.369 117.698 120.400 -0.554 0.000 2.340 328 D HA -0.143 4.497 4.640 0.000 0.000 0.220 328 D C 1.126 177.292 176.300 -0.223 0.000 1.039 328 D CA 0.419 54.151 54.000 -0.447 0.000 0.866 328 D CB -0.587 40.165 40.800 -0.080 0.000 0.913 328 D HN 0.537 nan 8.370 nan 0.000 0.523 329 Y N 0.706 120.777 120.300 -0.380 0.000 2.636 329 Y HA 0.194 4.744 4.550 0.000 0.000 0.260 329 Y C 1.482 177.200 175.900 -0.304 0.000 1.177 329 Y CA -0.460 57.480 58.100 -0.265 0.000 1.209 329 Y CB 0.532 38.861 38.460 -0.219 0.000 1.166 329 Y HN 0.011 nan 8.280 nan 0.000 0.531 330 V N -1.951 117.700 119.914 -0.439 0.000 2.307 330 V HA -0.246 3.874 4.120 0.000 0.000 0.245 330 V C 1.509 177.306 176.094 -0.496 0.000 1.045 330 V CA 2.343 64.383 62.300 -0.433 0.000 1.024 330 V CB -0.801 30.781 31.823 -0.402 0.000 0.651 330 V HN 0.379 nan 8.190 nan 0.000 0.449 331 N N 1.028 119.478 118.700 -0.417 0.000 2.381 331 N HA -0.107 4.633 4.740 0.000 0.000 0.182 331 N C 1.739 177.129 175.510 -0.199 0.000 1.025 331 N CA 1.637 54.498 53.050 -0.315 0.000 0.888 331 N CB -0.287 38.108 38.487 -0.153 0.000 0.965 331 N HN 0.702 nan 8.380 nan 0.000 0.438 332 T N -0.814 113.517 114.554 -0.372 0.000 2.896 332 T HA 0.085 4.435 4.350 0.000 0.000 0.263 332 T C 2.060 176.468 174.700 -0.486 0.000 1.050 332 T CA 0.806 62.630 62.100 -0.461 0.000 1.140 332 T CB -0.267 68.141 68.868 -0.767 0.000 0.877 332 T HN 0.212 nan 8.240 nan 0.000 0.457 333 A N 1.125 123.558 122.820 -0.644 0.000 1.930 333 A HA 0.094 4.414 4.320 0.000 0.000 0.217 333 A C 1.907 179.554 177.584 0.106 0.000 1.175 333 A CA 1.008 52.780 52.037 -0.441 0.000 0.627 333 A CB -0.888 17.656 19.000 -0.760 0.000 0.815 333 A HN 0.399 nan 8.150 nan 0.000 0.443 334 F N -0.130 119.728 119.950 -0.155 0.000 2.163 334 F HA 0.004 4.531 4.527 0.000 0.000 0.297 334 F C 2.303 178.093 175.800 -0.016 0.000 1.094 334 F CA 1.275 59.245 58.000 -0.050 0.000 1.290 334 F CB -0.790 38.179 39.000 -0.051 0.000 1.017 334 F HN 0.362 nan 8.300 nan 0.000 0.483 335 E N 0.558 120.854 120.200 0.159 0.000 2.110 335 E HA -0.170 4.180 4.350 0.000 0.000 0.193 335 E C 2.265 178.930 176.600 0.108 0.000 0.988 335 E CA 1.328 57.789 56.400 0.102 0.000 0.804 335 E CB -0.164 29.567 29.700 0.053 0.000 0.745 335 E HN 0.154 nan 8.360 nan 0.000 0.458 336 R N -0.410 120.170 120.500 0.134 0.000 2.115 336 R HA -0.070 4.270 4.340 0.000 0.000 0.230 336 R C 2.231 178.639 176.300 0.181 0.000 1.111 336 R CA 1.025 57.235 56.100 0.184 0.000 0.976 336 R CB -0.371 30.107 30.300 0.296 0.000 0.870 336 R HN 0.258 nan 8.270 nan 0.000 0.445 337 L N 1.195 122.534 121.223 0.193 0.000 2.201 337 L HA -0.101 4.240 4.340 0.000 0.000 0.212 337 L C 1.914 178.804 176.870 0.033 0.000 1.105 337 L CA 1.712 56.597 54.840 0.076 0.000 0.775 337 L CB -0.188 41.850 42.059 -0.035 0.000 0.913 337 L HN 0.070 nan 8.230 nan 0.000 0.440 338 E N -0.305 119.932 120.200 0.063 0.000 2.112 338 E HA -0.173 4.177 4.350 0.000 0.000 0.190 338 E C 1.600 178.268 176.600 0.113 0.000 0.979 338 E CA 0.788 57.248 56.400 0.101 0.000 0.814 338 E CB 0.064 29.822 29.700 0.096 0.000 0.762 338 E HN 0.528 nan 8.360 nan 0.000 0.460 339 K N 0.290 120.751 120.400 0.101 0.000 2.504 339 K HA 0.025 4.345 4.320 0.000 0.000 0.199 339 K C 0.328 176.982 176.600 0.089 0.000 1.028 339 K CA 0.081 56.423 56.287 0.091 0.000 1.164 339 K CB -0.050 32.501 32.500 0.085 0.000 0.877 339 K HN -0.055 nan 8.250 nan 0.000 0.508 340 N N 1.620 120.381 118.700 0.101 0.000 2.701 340 N HA -0.236 4.504 4.740 0.000 0.000 0.257 340 N C -0.355 175.185 175.510 0.051 0.000 0.969 340 N CA 1.010 54.115 53.050 0.092 0.000 0.786 340 N CB -0.592 37.958 38.487 0.104 0.000 0.917 340 N HN 0.561 nan 8.380 nan 0.000 0.541 341 D N -0.701 119.729 120.400 0.050 0.000 2.154 341 D HA -0.043 4.597 4.640 0.000 0.000 0.211 341 D C 2.001 178.274 176.300 -0.046 0.000 0.977 341 D CA 2.517 56.539 54.000 0.036 0.000 0.869 341 D CB 0.149 40.997 40.800 0.079 0.000 1.022 341 D HN 0.199 nan 8.370 nan 0.000 0.461 342 V N -2.414 117.392 119.914 -0.179 0.000 0.505 342 V HA -0.431 3.689 4.120 0.000 0.000 0.089 342 V C 0.700 176.509 176.094 -0.474 0.000 2.488 342 V CA 2.065 63.961 62.300 -0.675 0.000 3.667 342 V CB -1.204 30.149 31.823 -0.784 0.000 0.998 342 V HN 0.532 nan 8.190 nan 0.000 1.018 343 R N -0.402 119.999 120.500 -0.165 0.000 3.056 343 R HA -0.162 4.178 4.340 0.000 0.000 0.264 343 R C 0.492 176.753 176.300 -0.066 0.000 1.005 343 R CA 1.076 57.130 56.100 -0.076 0.000 0.665 343 R CB -2.208 28.020 30.300 -0.119 0.000 1.296 343 R HN 1.330 nan 8.270 nan 0.000 0.404 344 Y N -2.803 117.367 120.300 -0.218 0.000 3.666 344 Y HA -0.489 4.061 4.550 0.000 0.000 0.412 344 Y C 1.168 176.872 175.900 -0.326 0.000 1.125 344 Y CA 1.994 59.921 58.100 -0.288 0.000 2.428 344 Y CB -0.599 37.682 38.460 -0.297 0.000 0.885 344 Y HN 0.562 nan 8.280 nan 0.000 0.504 345 R N -1.124 119.288 120.500 -0.147 0.000 2.728 345 R HA 0.605 4.945 4.340 0.000 0.000 0.274 345 R C -1.759 174.421 176.300 -0.199 0.000 1.030 345 R CA -0.739 55.264 56.100 -0.160 0.000 0.876 345 R CB 1.653 31.916 30.300 -0.062 0.000 1.259 345 R HN -0.031 nan 8.270 nan 0.000 0.468 346 F N 0.175 120.130 119.950 0.008 0.000 2.576 346 F HA 0.627 5.154 4.527 0.000 0.000 0.313 346 F C -0.501 175.298 175.800 -0.001 0.000 1.078 346 F CA -1.119 56.889 58.000 0.014 0.000 0.921 346 F CB 2.576 41.597 39.000 0.035 0.000 1.232 346 F HN -0.033 nan 8.300 nan 0.000 0.459 347 V N 3.325 123.376 119.914 0.227 0.000 2.623 347 V HA 0.346 4.466 4.120 0.000 0.000 0.304 347 V C -0.960 175.122 176.094 -0.019 0.000 1.054 347 V CA -0.815 61.528 62.300 0.073 0.000 0.882 347 V CB 2.268 34.113 31.823 0.036 0.000 1.002 347 V HN 0.446 nan 8.190 nan 0.000 0.424 348 V N 4.979 124.821 119.914 -0.119 0.000 2.348 348 V HA 0.327 4.447 4.120 0.000 0.000 0.270 348 V C -0.032 175.928 176.094 -0.224 0.000 1.037 348 V CA -0.695 61.449 62.300 -0.260 0.000 0.872 348 V CB 1.232 32.717 31.823 -0.563 0.000 1.002 348 V HN 0.950 nan 8.190 nan 0.000 0.464 349 D N 4.958 125.253 120.400 -0.174 0.000 2.313 349 D HA 0.146 4.786 4.640 0.000 0.000 0.239 349 D C 0.053 176.253 176.300 -0.167 0.000 1.142 349 D CA -0.520 53.395 54.000 -0.141 0.000 0.847 349 D CB 2.031 42.774 40.800 -0.095 0.000 1.082 349 D HN 0.293 nan 8.370 nan 0.000 0.480 350 V N 2.118 121.936 119.914 -0.160 0.000 2.055 350 V HA 0.129 4.249 4.120 0.000 0.000 0.248 350 V C 0.506 176.544 176.094 -0.092 0.000 1.476 350 V CA -0.004 62.208 62.300 -0.146 0.000 1.417 350 V CB -1.143 30.609 31.823 -0.119 0.000 1.465 350 V HN 0.603 nan 8.190 nan 0.000 0.502 351 E N 1.543 121.685 120.200 -0.097 0.000 3.313 351 E HA 0.410 4.760 4.350 0.000 0.000 0.164 351 E C 0.535 177.090 176.600 -0.075 0.000 0.947 351 E CA 0.364 56.722 56.400 -0.070 0.000 1.390 351 E CB 0.651 30.312 29.700 -0.064 0.000 1.058 351 E HN 0.668 nan 8.360 nan 0.000 0.436 352 G N -1.224 107.522 108.800 -0.091 0.000 3.264 352 G HA2 0.116 4.076 3.960 0.000 0.000 0.168 352 G HA3 0.116 4.076 3.960 0.000 0.000 0.168 352 G C 0.618 175.487 174.900 -0.052 0.000 1.145 352 G CA 0.039 45.084 45.100 -0.091 0.000 0.855 352 G HN -0.015 nan 8.290 nan 0.000 0.629 353 S N 0.015 115.687 115.700 -0.047 0.000 2.504 353 S HA -0.110 4.360 4.470 0.000 0.000 0.257 353 S C 0.650 175.345 174.600 0.158 0.000 0.986 353 S CA 0.605 58.841 58.200 0.059 0.000 0.965 353 S CB -0.854 62.401 63.200 0.093 0.000 0.744 353 S HN 0.374 nan 8.310 nan 0.000 0.523 354 N N 1.804 120.579 118.700 0.125 0.000 2.431 354 N HA 0.307 5.047 4.740 0.000 0.000 0.265 354 N C 0.597 176.162 175.510 0.093 0.000 1.184 354 N CA 0.240 53.389 53.050 0.166 0.000 0.943 354 N CB 1.241 39.809 38.487 0.136 0.000 1.080 354 N HN 0.552 nan 8.380 nan 0.000 0.477 355 L N -0.082 121.192 121.223 0.086 0.000 2.923 355 L HA 0.556 4.896 4.340 0.000 0.000 0.161 355 L C -0.394 176.488 176.870 0.020 0.000 1.202 355 L CA -0.411 54.453 54.840 0.040 0.000 0.920 355 L CB 0.151 42.229 42.059 0.032 0.000 1.773 355 L HN 0.310 nan 8.230 nan 0.000 0.532 356 D N -0.447 119.960 120.400 0.012 0.000 2.958 356 D HA 0.768 5.409 4.640 0.000 0.000 0.306 356 D C -0.124 176.160 176.300 -0.027 0.000 1.226 356 D CA -0.069 53.923 54.000 -0.012 0.000 1.032 356 D CB 1.395 42.185 40.800 -0.017 0.000 1.400 356 D HN 0.813 nan 8.370 nan 0.000 0.587 357 A N 0.000 122.796 122.820 -0.040 0.000 2.254 357 A HA 0.000 4.320 4.320 0.000 0.000 0.244 357 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 357 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486