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 2wip_1_C DATA FIRST_RESID 0 DATA SEQUENCE DMENFQKVEK IGXXXXXVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY THEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.299 176.300 -0.001 0.000 2.045 0 D CA 0.000 53.992 54.000 -0.012 0.000 0.868 0 D CB 0.000 40.823 40.800 0.038 0.000 0.688 1 M N 1.500 121.113 119.600 0.022 0.000 2.460 1 M HA 0.006 4.486 4.480 0.000 0.000 0.263 1 M C 1.383 177.693 176.300 0.017 0.000 1.071 1 M CA 1.085 56.414 55.300 0.048 0.000 1.096 1 M CB -0.567 31.960 32.600 -0.123 0.000 1.408 1 M HN 0.041 nan 8.290 nan 0.000 0.463 2 E N 0.539 120.718 120.200 -0.036 0.000 2.265 2 E HA -0.101 4.249 4.350 0.000 0.000 0.196 2 E C 1.027 177.567 176.600 -0.099 0.000 0.996 2 E CA 0.734 57.102 56.400 -0.055 0.000 0.832 2 E CB -0.273 29.394 29.700 -0.054 0.000 0.756 2 E HN 0.514 nan 8.360 nan 0.000 0.491 3 N N -0.323 118.260 118.700 -0.195 0.000 2.230 3 N HA 0.058 4.798 4.740 0.000 0.000 0.202 3 N C -0.611 174.600 175.510 -0.498 0.000 1.119 3 N CA 0.037 52.889 53.050 -0.330 0.000 0.851 3 N CB 0.314 38.559 38.487 -0.403 0.000 0.990 3 N HN -0.016 nan 8.380 nan 0.000 0.497 4 F N 0.673 120.566 119.950 -0.094 0.000 2.450 4 F HA 0.378 4.905 4.527 0.000 0.000 0.332 4 F C 0.661 176.405 175.800 -0.094 0.000 1.093 4 F CA -0.961 56.981 58.000 -0.096 0.000 1.003 4 F CB 1.409 40.335 39.000 -0.124 0.000 1.151 4 F HN -0.251 nan 8.300 nan 0.000 0.474 5 Q N 3.230 123.100 119.800 0.116 0.000 2.347 5 Q HA 0.285 4.625 4.340 0.000 0.000 0.262 5 Q C -0.945 175.068 176.000 0.022 0.000 0.980 5 Q CA -0.557 55.266 55.803 0.034 0.000 0.867 5 Q CB 0.935 29.677 28.738 0.007 0.000 1.242 5 Q HN 0.443 nan 8.270 nan 0.000 0.453 6 K N 2.678 123.059 120.400 -0.032 0.000 2.451 6 K HA 0.066 4.386 4.320 0.000 0.000 0.280 6 K C 0.136 176.727 176.600 -0.016 0.000 1.020 6 K CA -0.079 56.165 56.287 -0.071 0.000 1.008 6 K CB 0.923 33.302 32.500 -0.203 0.000 0.917 6 K HN 0.489 nan 8.250 nan 0.000 0.478 7 V N 2.250 122.172 119.914 0.014 0.000 2.627 7 V HA -0.034 4.086 4.120 0.000 0.000 0.239 7 V C 0.271 176.397 176.094 0.054 0.000 1.077 7 V CA 0.897 63.204 62.300 0.012 0.000 1.103 7 V CB -0.106 31.696 31.823 -0.036 0.000 0.802 7 V HN 0.964 nan 8.190 nan 0.000 0.482 8 E N -0.419 119.845 120.200 0.107 0.000 2.388 8 E HA 0.324 4.674 4.350 0.000 0.000 0.281 8 E C -1.130 175.585 176.600 0.192 0.000 1.046 8 E CA -0.869 55.616 56.400 0.142 0.000 0.825 8 E CB 1.676 31.425 29.700 0.081 0.000 1.243 8 E HN 0.097 nan 8.360 nan 0.000 0.438 9 K N 2.183 122.669 120.400 0.145 0.000 2.350 9 K HA 0.219 4.539 4.320 0.000 0.000 0.279 9 K C 0.594 177.176 176.600 -0.031 0.000 1.027 9 K CA -0.100 56.152 56.287 -0.059 0.000 0.969 9 K CB 0.405 32.825 32.500 -0.134 0.000 0.954 9 K HN 0.633 nan 8.250 nan 0.000 0.474 10 I N 0.602 121.136 120.570 -0.059 0.000 3.833 10 I HA 0.460 4.630 4.170 0.000 0.000 0.328 10 I C 0.241 176.323 176.117 -0.058 0.000 1.554 10 I CA -0.523 60.773 61.300 -0.007 0.000 1.116 10 I CB 0.582 38.632 38.000 0.082 0.000 1.182 10 I HN 0.723 nan 8.210 nan 0.000 0.459 18 V N 4.140 123.904 119.914 -0.249 0.000 2.435 18 V HA 0.628 4.748 4.120 0.000 0.000 0.290 18 V C -1.067 174.867 176.094 -0.267 0.000 1.030 18 V CA -0.601 61.617 62.300 -0.136 0.000 0.881 18 V CB 1.587 33.368 31.823 -0.070 0.000 0.983 18 V HN 0.762 nan 8.190 nan 0.000 0.445 19 Y N 2.276 122.614 120.300 0.064 0.000 2.429 19 Y HA 0.463 5.013 4.550 0.000 0.000 0.342 19 Y C 0.317 176.246 175.900 0.049 0.000 1.004 19 Y CA -0.983 57.146 58.100 0.049 0.000 1.075 19 Y CB 1.587 40.067 38.460 0.033 0.000 1.214 19 Y HN 0.509 nan 8.280 nan 0.000 0.455 20 K N 2.279 122.789 120.400 0.183 0.000 2.368 20 K HA 0.689 5.009 4.320 0.000 0.000 0.282 20 K C -0.886 175.706 176.600 -0.014 0.000 1.035 20 K CA 0.027 56.321 56.287 0.013 0.000 0.973 20 K CB 0.266 32.672 32.500 -0.156 0.000 0.957 20 K HN 0.853 nan 8.250 nan 0.000 0.474 21 A N 4.231 127.017 122.820 -0.058 0.000 2.564 21 A HA 0.597 4.917 4.320 0.000 0.000 0.288 21 A C -1.403 176.194 177.584 0.023 0.000 1.164 21 A CA -0.936 51.097 52.037 -0.007 0.000 0.712 21 A CB 1.524 20.521 19.000 -0.005 0.000 1.303 21 A HN 0.821 nan 8.150 nan 0.000 0.418 22 R N 1.139 121.700 120.500 0.100 0.000 2.513 22 R HA 0.286 4.626 4.340 0.000 0.000 0.301 22 R C -1.107 175.273 176.300 0.133 0.000 0.968 22 R CA -0.643 55.509 56.100 0.086 0.000 0.872 22 R CB 1.029 31.334 30.300 0.009 0.000 1.177 22 R HN 0.800 nan 8.270 nan 0.000 0.444 23 N N 3.722 122.472 118.700 0.084 0.000 2.427 23 N HA -0.027 4.713 4.740 0.000 0.000 0.269 23 N C 0.161 175.576 175.510 -0.157 0.000 1.235 23 N CA 0.514 53.456 53.050 -0.180 0.000 0.934 23 N CB 0.967 39.363 38.487 -0.152 0.000 1.121 23 N HN 0.638 nan 8.380 nan 0.000 0.480 24 K N 3.070 123.349 120.400 -0.201 0.000 2.209 24 K HA -0.071 4.249 4.320 0.000 0.000 0.204 24 K C 1.412 177.943 176.600 -0.113 0.000 1.048 24 K CA 1.030 57.241 56.287 -0.127 0.000 0.940 24 K CB 0.286 32.711 32.500 -0.125 0.000 0.729 24 K HN 0.542 nan 8.250 nan 0.000 0.451 25 L N -0.201 120.936 121.223 -0.145 0.000 2.253 25 L HA -0.046 4.294 4.340 0.000 0.000 0.205 25 L C 2.391 179.212 176.870 -0.082 0.000 1.078 25 L CA 1.132 55.907 54.840 -0.108 0.000 0.805 25 L CB -0.137 41.849 42.059 -0.122 0.000 0.963 25 L HN 0.271 nan 8.230 nan 0.000 0.459 26 T N -4.905 109.598 114.554 -0.086 0.000 3.014 26 T HA 0.238 4.588 4.350 0.000 0.000 0.250 26 T C 1.476 176.155 174.700 -0.035 0.000 1.060 26 T CA 0.571 62.639 62.100 -0.053 0.000 1.040 26 T CB 0.856 69.695 68.868 -0.047 0.000 0.971 26 T HN 0.367 nan 8.240 nan 0.000 0.497 27 G N 1.482 110.258 108.800 -0.040 0.000 2.179 27 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 27 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 27 G C -0.140 174.759 174.900 -0.001 0.000 0.977 27 G CA 0.277 45.365 45.100 -0.020 0.000 0.641 27 G HN 0.872 nan 8.290 nan 0.000 0.533 28 E N 0.371 120.577 120.200 0.010 0.000 2.392 28 E HA 0.385 4.735 4.350 0.000 0.000 0.264 28 E C 0.229 176.866 176.600 0.061 0.000 1.024 28 E CA -0.315 56.109 56.400 0.041 0.000 0.903 28 E CB 0.673 30.407 29.700 0.057 0.000 0.963 28 E HN 0.166 nan 8.360 nan 0.000 0.432 29 V N 5.576 125.519 119.914 0.050 0.000 2.439 29 V HA 0.345 4.465 4.120 0.000 0.000 0.282 29 V C 0.184 176.325 176.094 0.077 0.000 1.039 29 V CA -0.418 61.885 62.300 0.005 0.000 0.913 29 V CB 0.989 32.760 31.823 -0.087 0.000 0.983 29 V HN 0.567 nan 8.190 nan 0.000 0.460 30 V N 1.715 121.668 119.914 0.065 0.000 3.160 30 V HA 1.022 5.142 4.120 0.000 0.000 0.310 30 V C -0.229 175.964 176.094 0.165 0.000 1.181 30 V CA -1.095 61.292 62.300 0.145 0.000 1.047 30 V CB 2.025 33.910 31.823 0.103 0.000 1.068 30 V HN 1.036 nan 8.190 nan 0.000 0.441 31 A N 2.539 125.512 122.820 0.256 0.000 2.271 31 A HA 0.812 5.132 4.320 0.000 0.000 0.317 31 A C -0.545 177.171 177.584 0.219 0.000 1.245 31 A CA -0.597 51.595 52.037 0.258 0.000 0.857 31 A CB 0.389 19.542 19.000 0.254 0.000 1.175 31 A HN 0.926 nan 8.150 nan 0.000 0.512 32 L N 2.572 123.889 121.223 0.157 0.000 2.257 32 L HA 0.349 4.689 4.340 0.000 0.000 0.290 32 L C 0.400 177.439 176.870 0.281 0.000 1.044 32 L CA -0.448 54.493 54.840 0.168 0.000 0.810 32 L CB 1.318 43.424 42.059 0.079 0.000 1.193 32 L HN 0.764 nan 8.230 nan 0.000 0.425 33 K N 4.699 125.286 120.400 0.310 0.000 2.263 33 K HA 0.189 4.509 4.320 0.000 0.000 0.282 33 K C -0.317 176.392 176.600 0.182 0.000 1.089 33 K CA -0.510 55.919 56.287 0.238 0.000 0.907 33 K CB 0.686 33.367 32.500 0.302 0.000 1.148 33 K HN 0.339 nan 8.250 nan 0.000 0.470 34 K N 4.795 125.287 120.400 0.154 0.000 2.205 34 K HA 0.304 4.624 4.320 0.000 0.000 0.279 34 K C -0.961 175.575 176.600 -0.106 0.000 1.027 34 K CA -0.411 55.847 56.287 -0.049 0.000 0.932 34 K CB 0.622 33.195 32.500 0.121 0.000 1.032 34 K HN 0.565 nan 8.250 nan 0.000 0.466 35 I N 4.735 125.169 120.570 -0.228 0.000 2.468 35 I HA 0.308 4.478 4.170 0.000 0.000 0.284 35 I C -0.195 175.832 176.117 -0.150 0.000 1.038 35 I CA -0.771 60.447 61.300 -0.137 0.000 1.083 35 I CB 1.784 39.719 38.000 -0.108 0.000 1.223 35 I HN 0.513 nan 8.210 nan 0.000 0.443 36 R N 6.005 126.452 120.500 -0.088 0.000 2.438 36 R HA 0.594 4.934 4.340 0.000 0.000 0.287 36 R C -0.905 175.373 176.300 -0.038 0.000 1.077 36 R CA -0.409 55.654 56.100 -0.061 0.000 1.034 36 R CB 0.991 31.274 30.300 -0.028 0.000 0.993 36 R HN 0.499 nan 8.270 nan 0.000 0.459 37 L N 1.613 122.823 121.223 -0.021 0.000 2.346 37 L HA 0.279 4.619 4.340 0.000 0.000 0.274 37 L C -0.275 176.602 176.870 0.012 0.000 1.007 37 L CA -0.908 53.932 54.840 0.000 0.000 0.818 37 L CB 1.939 44.014 42.059 0.027 0.000 1.284 37 L HN 0.468 nan 8.230 nan 0.000 0.424 38 D N 1.016 121.424 120.400 0.014 0.000 2.347 38 D HA 0.149 4.789 4.640 0.000 0.000 0.235 38 D C 0.599 176.913 176.300 0.023 0.000 1.149 38 D CA -0.102 53.907 54.000 0.016 0.000 0.850 38 D CB 1.600 42.407 40.800 0.012 0.000 1.061 38 D HN 0.462 nan 8.370 nan 0.000 0.487 39 T N 2.684 117.251 114.554 0.023 0.000 3.100 39 T HA -0.046 4.304 4.350 0.000 0.000 0.253 39 T C 1.206 175.917 174.700 0.019 0.000 1.118 39 T CA 0.500 62.615 62.100 0.025 0.000 1.058 39 T CB 0.223 69.104 68.868 0.021 0.000 0.953 39 T HN 0.627 nan 8.240 nan 0.000 0.515 40 E N -0.798 119.412 120.200 0.016 0.000 2.639 40 E HA 0.184 4.534 4.350 0.000 0.000 0.225 40 E C 1.139 177.747 176.600 0.013 0.000 0.921 40 E CA 0.019 56.427 56.400 0.013 0.000 1.184 40 E CB 0.349 30.055 29.700 0.010 0.000 1.160 40 E HN 0.090 nan 8.360 nan 0.000 0.547 41 T N -0.025 114.537 114.554 0.014 0.000 3.028 41 T HA 0.159 4.509 4.350 0.000 0.000 0.250 41 T C 1.289 175.997 174.700 0.013 0.000 0.979 41 T CA 0.349 62.456 62.100 0.012 0.000 1.004 41 T CB 0.425 69.299 68.868 0.010 0.000 1.120 41 T HN 0.091 nan 8.240 nan 0.000 0.482 42 E N 0.309 120.518 120.200 0.015 0.000 2.279 42 E HA 0.447 4.797 4.350 0.000 0.000 0.199 42 E C 1.251 177.864 176.600 0.021 0.000 0.893 42 E CA 0.397 56.806 56.400 0.016 0.000 0.978 42 E CB 0.736 30.443 29.700 0.012 0.000 0.964 42 E HN 0.394 nan 8.360 nan 0.000 0.486 43 G N 1.275 110.092 108.800 0.028 0.000 2.525 43 G HA2 -0.285 3.675 3.960 0.000 0.000 0.248 43 G HA3 -0.285 3.675 3.960 0.000 0.000 0.248 43 G C -0.184 174.735 174.900 0.032 0.000 1.238 43 G CA -0.261 44.865 45.100 0.043 0.000 0.926 43 G HN 0.149 nan 8.290 nan 0.000 0.574 44 V N 3.496 123.425 119.914 0.025 0.000 2.455 44 V HA 0.414 4.534 4.120 0.000 0.000 0.273 44 V C -1.286 174.797 176.094 -0.018 0.000 1.045 44 V CA -0.495 61.789 62.300 -0.028 0.000 0.976 44 V CB 0.963 32.740 31.823 -0.075 0.000 0.993 44 V HN 0.641 nan 8.190 nan 0.000 0.475 45 P HA 0.098 nan 4.420 nan 0.000 0.266 45 P C 0.905 178.207 177.300 0.002 0.000 1.193 45 P CA 0.172 63.268 63.100 -0.006 0.000 0.770 45 P CB 0.522 32.216 31.700 -0.010 0.000 0.836 46 S N 1.122 116.833 115.700 0.018 0.000 2.383 46 S HA -0.174 4.296 4.470 0.000 0.000 0.229 46 S C 1.808 176.428 174.600 0.033 0.000 1.030 46 S CA 2.041 60.260 58.200 0.031 0.000 1.002 46 S CB -1.112 62.117 63.200 0.048 0.000 0.829 46 S HN 0.763 nan 8.310 nan 0.000 0.467 47 T N 0.831 115.404 114.554 0.032 0.000 2.867 47 T HA 0.096 4.446 4.350 0.000 0.000 0.268 47 T C 1.887 176.605 174.700 0.030 0.000 1.057 47 T CA 1.011 63.131 62.100 0.034 0.000 1.136 47 T CB -0.451 68.434 68.868 0.028 0.000 0.874 47 T HN 0.375 nan 8.240 nan 0.000 0.466 48 A N 1.872 124.699 122.820 0.011 0.000 1.897 48 A HA 0.162 4.482 4.320 0.000 0.000 0.215 48 A C 2.355 179.933 177.584 -0.011 0.000 1.181 48 A CA 0.868 52.903 52.037 -0.003 0.000 0.620 48 A CB -0.616 18.360 19.000 -0.039 0.000 0.821 48 A HN 0.410 nan 8.150 nan 0.000 0.443 49 I N 0.142 120.706 120.570 -0.011 0.000 2.113 49 I HA -0.276 3.894 4.170 0.000 0.000 0.242 49 I C 2.592 178.714 176.117 0.009 0.000 1.064 49 I CA 1.793 63.091 61.300 -0.005 0.000 1.320 49 I CB -1.297 36.707 38.000 0.007 0.000 1.028 49 I HN 0.364 nan 8.210 nan 0.000 0.406 50 R N 0.045 120.560 120.500 0.026 0.000 2.073 50 R HA -0.157 4.183 4.340 0.000 0.000 0.229 50 R C 2.231 178.558 176.300 0.044 0.000 1.120 50 R CA 1.244 57.368 56.100 0.040 0.000 0.967 50 R CB -0.239 30.093 30.300 0.054 0.000 0.862 50 R HN 0.450 nan 8.270 nan 0.000 0.436 51 E N 1.129 121.361 120.200 0.053 0.000 2.031 51 E HA -0.199 4.152 4.350 0.000 0.000 0.193 51 E C 1.896 178.502 176.600 0.010 0.000 0.994 51 E CA 1.345 57.790 56.400 0.074 0.000 0.800 51 E CB -0.057 29.713 29.700 0.115 0.000 0.752 51 E HN 0.240 nan 8.360 nan 0.000 0.447 52 I N 1.117 121.681 120.570 -0.009 0.000 2.142 52 I HA -0.284 3.886 4.170 0.000 0.000 0.240 52 I C 2.796 178.883 176.117 -0.049 0.000 1.078 52 I CA 1.440 62.710 61.300 -0.051 0.000 1.343 52 I CB -0.510 37.456 38.000 -0.058 0.000 1.046 52 I HN 0.262 nan 8.210 nan 0.000 0.405 53 S N 1.341 117.026 115.700 -0.026 0.000 2.368 53 S HA -0.125 4.345 4.470 0.000 0.000 0.225 53 S C 1.994 176.582 174.600 -0.020 0.000 1.030 53 S CA 0.998 59.187 58.200 -0.018 0.000 0.999 53 S CB -0.836 62.362 63.200 -0.003 0.000 0.844 53 S HN 0.398 nan 8.310 nan 0.000 0.459 54 L N -0.133 121.079 121.223 -0.018 0.000 2.131 54 L HA 0.090 4.430 4.340 0.000 0.000 0.206 54 L C 2.629 179.442 176.870 -0.095 0.000 1.087 54 L CA 0.563 55.392 54.840 -0.019 0.000 0.767 54 L CB -0.523 41.555 42.059 0.032 0.000 0.917 54 L HN 0.286 nan 8.230 nan 0.000 0.441 55 L N 0.947 122.069 121.223 -0.168 0.000 2.056 55 L HA -0.195 4.145 4.340 0.000 0.000 0.207 55 L C 2.562 179.336 176.870 -0.160 0.000 1.078 55 L CA 1.776 56.445 54.840 -0.285 0.000 0.749 55 L CB -0.626 41.274 42.059 -0.266 0.000 0.901 55 L HN 0.291 nan 8.230 nan 0.000 0.433 56 K N -1.138 119.200 120.400 -0.103 0.000 2.555 56 K HA -0.144 4.176 4.320 0.000 0.000 0.193 56 K C 1.508 178.093 176.600 -0.026 0.000 1.032 56 K CA 1.228 57.474 56.287 -0.069 0.000 1.004 56 K CB -0.197 32.267 32.500 -0.061 0.000 0.804 56 K HN 0.389 nan 8.250 nan 0.000 0.496 57 E N 0.675 120.867 120.200 -0.012 0.000 2.447 57 E HA 0.133 4.483 4.350 0.000 0.000 0.195 57 E C -0.321 176.343 176.600 0.107 0.000 1.028 57 E CA -0.039 56.390 56.400 0.047 0.000 0.876 57 E CB 0.324 30.054 29.700 0.050 0.000 0.885 57 E HN 0.281 nan 8.360 nan 0.000 0.500 58 L N 1.989 123.247 121.223 0.057 0.000 2.335 58 L HA 0.300 4.640 4.340 0.000 0.000 0.268 58 L C -0.318 176.564 176.870 0.020 0.000 1.037 58 L CA -0.375 54.554 54.840 0.148 0.000 0.895 58 L CB 0.822 42.914 42.059 0.055 0.000 1.266 58 L HN -0.021 nan 8.230 nan 0.000 0.439 59 N N 3.286 121.998 118.700 0.020 0.000 2.439 59 N HA 0.209 4.949 4.740 0.000 0.000 0.249 59 N C -1.300 173.984 175.510 -0.376 0.000 1.003 59 N CA -0.208 52.771 53.050 -0.119 0.000 0.942 59 N CB 0.719 39.176 38.487 -0.050 0.000 1.115 59 N HN 0.544 nan 8.380 nan 0.000 0.505 60 H N 3.670 122.443 119.070 -0.494 0.000 3.079 60 H HA 0.235 4.791 4.556 0.000 0.000 0.356 60 H C -2.258 172.873 175.328 -0.328 0.000 1.221 60 H CA -1.144 54.531 56.048 -0.622 0.000 1.185 60 H CB 2.452 31.597 29.762 -1.029 0.000 1.882 60 H HN 0.340 nan 8.280 nan 0.000 0.543 61 P HA -0.042 nan 4.420 nan 0.000 0.219 61 P C 0.034 177.313 177.300 -0.034 0.000 1.146 61 P CA 1.334 64.289 63.100 -0.241 0.000 0.808 61 P CB 0.281 31.787 31.700 -0.324 0.000 0.779 62 N N -1.038 117.796 118.700 0.224 0.000 2.321 62 N HA 0.239 4.979 4.740 0.000 0.000 0.242 62 N C -0.290 175.249 175.510 0.048 0.000 1.141 62 N CA -0.083 53.032 53.050 0.109 0.000 0.864 62 N CB 0.172 38.704 38.487 0.076 0.000 1.100 62 N HN 0.124 nan 8.380 nan 0.000 0.510 63 I N 0.507 121.108 120.570 0.052 0.000 2.499 63 I HA 0.187 4.357 4.170 0.000 0.000 0.288 63 I C -0.204 175.933 176.117 0.033 0.000 1.048 63 I CA -1.136 60.197 61.300 0.054 0.000 1.062 63 I CB 2.252 40.261 38.000 0.015 0.000 1.238 63 I HN -0.185 nan 8.210 nan 0.000 0.426 64 V N 6.583 126.541 119.914 0.073 0.000 2.720 64 V HA -0.040 4.080 4.120 0.000 0.000 0.307 64 V C 0.329 176.488 176.094 0.108 0.000 1.071 64 V CA 0.479 62.820 62.300 0.068 0.000 1.199 64 V CB 0.872 32.725 31.823 0.049 0.000 0.900 64 V HN 0.752 nan 8.190 nan 0.000 0.494 65 K N 5.551 126.017 120.400 0.110 0.000 2.248 65 K HA 0.410 4.730 4.320 0.000 0.000 0.281 65 K C -0.727 175.936 176.600 0.104 0.000 1.054 65 K CA -0.702 55.624 56.287 0.065 0.000 0.903 65 K CB 1.050 33.563 32.500 0.022 0.000 1.077 65 K HN 0.657 nan 8.250 nan 0.000 0.474 66 L N 6.838 128.041 121.223 -0.033 0.000 2.295 66 L HA 0.190 4.530 4.340 0.000 0.000 0.288 66 L C 0.071 176.825 176.870 -0.193 0.000 1.079 66 L CA 0.348 55.022 54.840 -0.276 0.000 0.830 66 L CB 0.494 42.351 42.059 -0.337 0.000 1.200 66 L HN 0.866 nan 8.230 nan 0.000 0.438 67 L N 3.004 124.121 121.223 -0.177 0.000 2.307 67 L HA 0.279 4.619 4.340 0.000 0.000 0.211 67 L C 0.034 176.859 176.870 -0.076 0.000 1.099 67 L CA 0.365 55.158 54.840 -0.078 0.000 0.816 67 L CB -0.052 41.999 42.059 -0.013 0.000 0.952 67 L HN 0.669 nan 8.230 nan 0.000 0.455 68 D N -2.185 118.137 120.400 -0.131 0.000 2.783 68 D HA 0.292 4.932 4.640 0.000 0.000 0.253 68 D C -1.577 174.661 176.300 -0.104 0.000 1.206 68 D CA -0.195 53.760 54.000 -0.075 0.000 0.740 68 D CB 2.156 42.957 40.800 0.002 0.000 1.313 68 D HN -0.352 nan 8.370 nan 0.000 0.427 69 V N 2.068 121.956 119.914 -0.043 0.000 2.577 69 V HA 0.589 4.709 4.120 0.000 0.000 0.303 69 V C -0.480 175.649 176.094 0.057 0.000 1.042 69 V CA -0.602 61.687 62.300 -0.018 0.000 0.872 69 V CB 1.592 33.394 31.823 -0.035 0.000 0.998 69 V HN 0.416 nan 8.190 nan 0.000 0.423 70 I N 3.732 124.374 120.570 0.120 0.000 2.382 70 I HA 0.407 4.577 4.170 0.000 0.000 0.286 70 I C -0.153 176.124 176.117 0.267 0.000 1.002 70 I CA -0.100 61.310 61.300 0.183 0.000 1.135 70 I CB 1.266 39.374 38.000 0.180 0.000 1.288 70 I HN 0.656 nan 8.210 nan 0.000 0.448 71 H N 5.451 124.579 119.070 0.097 0.000 2.736 71 H HA 0.379 4.935 4.556 0.000 0.000 0.271 71 H C 0.204 175.573 175.328 0.069 0.000 1.184 71 H CA -0.455 55.635 56.048 0.071 0.000 1.378 71 H CB 0.737 30.522 29.762 0.037 0.000 1.428 71 H HN 0.771 nan 8.280 nan 0.000 0.500 72 T N 0.256 114.936 114.554 0.209 0.000 3.225 72 T HA 0.090 4.440 4.350 0.000 0.000 0.347 72 T C 1.177 175.877 174.700 0.000 0.000 1.254 72 T CA -0.345 61.803 62.100 0.079 0.000 0.950 72 T CB 0.751 69.694 68.868 0.125 0.000 1.873 72 T HN 0.614 nan 8.240 nan 0.000 0.563 73 E N 0.451 120.657 120.200 0.009 0.000 2.190 73 E HA 0.047 4.397 4.350 0.000 0.000 0.191 73 E C 1.730 178.354 176.600 0.039 0.000 0.978 73 E CA 0.370 56.764 56.400 -0.009 0.000 0.839 73 E CB 0.083 29.777 29.700 -0.010 0.000 0.787 73 E HN 0.491 nan 8.360 nan 0.000 0.473 74 N N 0.435 119.167 118.700 0.054 0.000 2.332 74 N HA 0.059 4.799 4.740 0.000 0.000 0.190 74 N C -0.161 175.367 175.510 0.031 0.000 1.117 74 N CA 0.386 53.463 53.050 0.044 0.000 0.883 74 N CB 0.731 39.239 38.487 0.035 0.000 1.089 74 N HN -0.094 nan 8.380 nan 0.000 0.480 75 K N 0.650 121.077 120.400 0.045 0.000 2.259 75 K HA 0.495 4.815 4.320 0.000 0.000 0.252 75 K C -1.106 175.469 176.600 -0.043 0.000 0.936 75 K CA -0.526 55.715 56.287 -0.077 0.000 0.810 75 K CB 2.383 34.830 32.500 -0.089 0.000 1.143 75 K HN -0.119 nan 8.250 nan 0.000 0.427 76 L N 2.770 123.861 121.223 -0.219 0.000 2.356 76 L HA 0.511 4.851 4.340 0.000 0.000 0.277 76 L C -1.835 174.857 176.870 -0.297 0.000 0.996 76 L CA -0.387 54.358 54.840 -0.158 0.000 0.822 76 L CB 0.816 42.754 42.059 -0.201 0.000 1.256 76 L HN 0.562 nan 8.230 nan 0.000 0.413 77 Y N 5.090 125.390 120.300 -0.000 0.000 2.364 77 Y HA 0.608 5.158 4.550 0.000 0.000 0.340 77 Y C -0.507 175.358 175.900 -0.058 0.000 0.975 77 Y CA -0.791 57.301 58.100 -0.014 0.000 1.089 77 Y CB 1.758 40.202 38.460 -0.028 0.000 1.192 77 Y HN 0.355 nan 8.280 nan 0.000 0.454 78 L N 4.528 125.804 121.223 0.088 0.000 2.296 78 L HA 0.577 4.917 4.340 0.000 0.000 0.286 78 L C -0.814 175.971 176.870 -0.142 0.000 1.023 78 L CA -1.124 53.648 54.840 -0.115 0.000 0.812 78 L CB 1.164 43.122 42.059 -0.168 0.000 1.223 78 L HN 0.322 nan 8.230 nan 0.000 0.421 79 V N 3.732 123.489 119.914 -0.263 0.000 2.350 79 V HA 0.403 4.523 4.120 0.000 0.000 0.276 79 V C -0.182 175.759 176.094 -0.255 0.000 1.028 79 V CA -0.206 61.987 62.300 -0.179 0.000 0.860 79 V CB 0.878 32.619 31.823 -0.137 0.000 0.990 79 V HN 0.401 nan 8.190 nan 0.000 0.453 80 F N 2.110 122.059 119.950 -0.001 0.000 2.541 80 F HA 0.495 5.022 4.527 0.000 0.000 0.331 80 F C 0.890 176.709 175.800 0.032 0.000 1.057 80 F CA -1.062 56.944 58.000 0.009 0.000 0.975 80 F CB 1.167 40.172 39.000 0.008 0.000 1.246 80 F HN 0.625 nan 8.300 nan 0.000 0.484 81 E N 0.659 120.999 120.200 0.234 0.000 2.438 81 E HA 0.057 4.407 4.350 0.000 0.000 0.261 81 E C -1.288 175.417 176.600 0.175 0.000 1.103 81 E CA -0.288 56.207 56.400 0.158 0.000 0.959 81 E CB 0.690 30.442 29.700 0.086 0.000 0.958 81 E HN 0.499 nan 8.360 nan 0.000 0.447 82 F N 1.879 121.822 119.950 -0.011 0.000 2.420 82 F HA 0.446 4.973 4.527 0.000 0.000 0.342 82 F C -1.266 174.424 175.800 -0.183 0.000 1.113 82 F CA -0.855 57.102 58.000 -0.072 0.000 1.059 82 F CB 0.732 39.693 39.000 -0.064 0.000 1.128 82 F HN 0.360 nan 8.300 nan 0.000 0.475 83 L N 4.739 125.293 121.223 -1.115 0.000 2.271 83 L HA 0.393 4.733 4.340 0.000 0.000 0.265 83 L C 0.317 176.342 176.870 -1.408 0.000 1.013 83 L CA -0.474 53.740 54.840 -1.043 0.000 0.820 83 L CB 1.750 43.499 42.059 -0.516 0.000 1.352 83 L HN 0.669 nan 8.230 nan 0.000 0.443 84 H N -1.450 117.299 119.070 -0.534 0.000 2.547 84 H HA 0.289 4.845 4.556 0.000 0.000 0.272 84 H C -0.057 175.150 175.328 -0.202 0.000 0.971 84 H CA 0.266 56.132 56.048 -0.302 0.000 1.245 84 H CB 0.609 30.308 29.762 -0.106 0.000 1.440 84 H HN 0.422 nan 8.280 nan 0.000 0.540 85 Q N 0.417 120.138 119.800 -0.132 0.000 2.829 85 Q HA 0.107 4.447 4.340 0.000 0.000 0.296 85 Q C -1.906 174.021 176.000 -0.123 0.000 0.893 85 Q CA -0.837 54.915 55.803 -0.086 0.000 0.772 85 Q CB 1.525 30.256 28.738 -0.012 0.000 1.489 85 Q HN 0.308 nan 8.270 nan 0.000 0.420 86 D N 0.393 120.744 120.400 -0.080 0.000 2.268 86 D HA 0.254 4.894 4.640 0.000 0.000 0.249 86 D C 0.663 176.948 176.300 -0.024 0.000 1.008 86 D CA -0.713 53.234 54.000 -0.088 0.000 0.939 86 D CB 1.024 41.773 40.800 -0.084 0.000 1.170 86 D HN 0.454 nan 8.370 nan 0.000 0.468 87 L N 1.058 122.253 121.223 -0.047 0.000 2.131 87 L HA -0.073 4.267 4.340 0.000 0.000 0.210 87 L C 2.021 178.958 176.870 0.112 0.000 1.092 87 L CA 1.778 56.647 54.840 0.048 0.000 0.759 87 L CB -0.767 41.275 42.059 -0.029 0.000 0.903 87 L HN 0.685 nan 8.230 nan 0.000 0.435 88 K N -0.370 120.057 120.400 0.044 0.000 2.026 88 K HA -0.227 4.093 4.320 0.000 0.000 0.208 88 K C 2.140 178.782 176.600 0.069 0.000 1.048 88 K CA 1.727 58.045 56.287 0.052 0.000 0.929 88 K CB -0.059 32.454 32.500 0.021 0.000 0.713 88 K HN 0.314 nan 8.250 nan 0.000 0.439 89 K N -0.263 120.178 120.400 0.068 0.000 2.057 89 K HA -0.161 4.159 4.320 0.000 0.000 0.207 89 K C 2.041 178.716 176.600 0.124 0.000 1.049 89 K CA 1.515 57.846 56.287 0.074 0.000 0.931 89 K CB -0.285 32.252 32.500 0.062 0.000 0.714 89 K HN 0.126 nan 8.250 nan 0.000 0.440 90 F N 1.744 121.694 119.950 -0.000 0.000 2.134 90 F HA -0.140 4.387 4.527 0.000 0.000 0.299 90 F C 2.005 177.824 175.800 0.031 0.000 1.097 90 F CA 1.435 59.445 58.000 0.017 0.000 1.264 90 F CB -0.159 38.867 39.000 0.045 0.000 1.001 90 F HN -0.062 nan 8.300 nan 0.000 0.479 91 M N -0.451 119.152 119.600 0.005 0.000 2.159 91 M HA -0.226 4.254 4.480 0.000 0.000 0.263 91 M C 2.008 178.249 176.300 -0.099 0.000 1.063 91 M CA 1.751 56.998 55.300 -0.088 0.000 1.110 91 M CB -0.752 31.866 32.600 0.031 0.000 1.374 91 M HN 0.103 nan 8.290 nan 0.000 0.411 92 D N 0.582 120.961 120.400 -0.037 0.000 2.092 92 D HA -0.119 4.521 4.640 0.000 0.000 0.193 92 D C 1.902 178.162 176.300 -0.066 0.000 0.994 92 D CA 1.750 55.732 54.000 -0.030 0.000 0.828 92 D CB 0.098 40.899 40.800 0.003 0.000 0.963 92 D HN 0.323 nan 8.370 nan 0.000 0.450 93 A N 0.099 122.869 122.820 -0.084 0.000 2.070 93 A HA -0.085 4.235 4.320 0.000 0.000 0.220 93 A C 2.194 179.680 177.584 -0.164 0.000 1.159 93 A CA 1.281 53.258 52.037 -0.100 0.000 0.656 93 A CB -0.098 18.859 19.000 -0.072 0.000 0.800 93 A HN 0.136 nan 8.150 nan 0.000 0.453 94 S N -0.590 114.952 115.700 -0.263 0.000 2.577 94 S HA 0.374 4.844 4.470 0.000 0.000 0.219 94 S C 1.865 176.372 174.600 -0.155 0.000 0.962 94 S CA 0.358 58.393 58.200 -0.276 0.000 0.921 94 S CB 0.107 63.016 63.200 -0.485 0.000 0.789 94 S HN 0.731 nan 8.310 nan 0.000 0.497 95 A N 1.984 124.738 122.820 -0.111 0.000 1.892 95 A HA -0.133 4.187 4.320 0.000 0.000 0.218 95 A C 2.051 179.598 177.584 -0.061 0.000 1.188 95 A CA 1.545 53.538 52.037 -0.074 0.000 0.631 95 A CB -0.703 18.266 19.000 -0.051 0.000 0.822 95 A HN 0.477 nan 8.150 nan 0.000 0.447 96 L N 0.220 121.413 121.223 -0.051 0.000 2.027 96 L HA -0.114 4.226 4.340 0.000 0.000 0.206 96 L C 2.704 179.551 176.870 -0.038 0.000 1.074 96 L CA 3.152 57.970 54.840 -0.037 0.000 0.745 96 L CB -0.966 41.079 42.059 -0.024 0.000 0.898 96 L HN 0.568 nan 8.230 nan 0.000 0.433 97 T N -2.854 111.674 114.554 -0.043 0.000 2.937 97 T HA 0.408 4.758 4.350 0.000 0.000 0.260 97 T C 1.085 175.757 174.700 -0.047 0.000 1.051 97 T CA 0.383 62.462 62.100 -0.035 0.000 1.141 97 T CB -0.833 68.023 68.868 -0.019 0.000 0.879 97 T HN 0.927 nan 8.240 nan 0.000 0.459 98 G N 1.035 109.792 108.800 -0.071 0.000 2.705 98 G HA2 -0.050 3.910 3.960 0.000 0.000 0.686 98 G HA3 -0.050 3.910 3.960 0.000 0.000 0.686 98 G C -0.672 174.179 174.900 -0.082 0.000 1.285 98 G CA -0.596 44.460 45.100 -0.073 0.000 0.800 98 G HN 0.659 nan 8.290 nan 0.000 0.611 99 I N 2.588 123.113 120.570 -0.075 0.000 2.371 99 I HA 0.246 4.416 4.170 0.000 0.000 0.290 99 I C -1.651 174.474 176.117 0.013 0.000 1.028 99 I CA -1.847 59.432 61.300 -0.035 0.000 1.345 99 I CB 1.382 39.396 38.000 0.024 0.000 1.407 99 I HN 0.220 nan 8.210 nan 0.000 0.501 100 P HA 0.048 nan 4.420 nan 0.000 0.264 100 P C 0.882 178.198 177.300 0.027 0.000 1.193 100 P CA -0.023 63.087 63.100 0.017 0.000 0.763 100 P CB 0.569 32.278 31.700 0.015 0.000 0.810 101 L N 5.163 126.405 121.223 0.032 0.000 2.089 101 L HA -0.197 4.143 4.340 0.000 0.000 0.213 101 L C -0.608 176.292 176.870 0.049 0.000 1.079 101 L CA 2.119 56.999 54.840 0.066 0.000 0.758 101 L CB -1.706 40.389 42.059 0.060 0.000 0.891 101 L HN 0.445 nan 8.230 nan 0.000 0.433 102 P HA -0.175 nan 4.420 nan 0.000 0.217 102 P C 1.698 178.968 177.300 -0.050 0.000 1.150 102 P CA 0.975 64.053 63.100 -0.037 0.000 0.832 102 P CB 0.085 31.758 31.700 -0.045 0.000 0.787 103 L N -0.707 120.473 121.223 -0.071 0.000 2.109 103 L HA -0.063 4.277 4.340 0.000 0.000 0.207 103 L C 2.137 178.886 176.870 -0.202 0.000 1.086 103 L CA 1.557 56.270 54.840 -0.211 0.000 0.760 103 L CB -1.160 40.770 42.059 -0.215 0.000 0.910 103 L HN -0.128 nan 8.230 nan 0.000 0.437 104 I N -0.525 120.058 120.570 0.022 0.000 2.208 104 I HA -0.340 3.830 4.170 0.000 0.000 0.245 104 I C 2.524 178.802 176.117 0.269 0.000 1.097 104 I CA 1.569 62.993 61.300 0.206 0.000 1.363 104 I CB -0.429 37.750 38.000 0.298 0.000 1.051 104 I HN 0.312 nan 8.210 nan 0.000 0.413 105 K N 0.623 121.150 120.400 0.212 0.000 2.057 105 K HA -0.195 4.125 4.320 0.000 0.000 0.206 105 K C 2.383 179.154 176.600 0.284 0.000 1.050 105 K CA 1.689 58.113 56.287 0.230 0.000 0.935 105 K CB -0.094 32.361 32.500 -0.075 0.000 0.715 105 K HN 0.107 nan 8.250 nan 0.000 0.439 106 S N -0.413 115.369 115.700 0.137 0.000 2.359 106 S HA -0.178 4.292 4.470 0.000 0.000 0.224 106 S C 1.932 176.734 174.600 0.336 0.000 1.035 106 S CA 1.197 59.502 58.200 0.174 0.000 1.018 106 S CB -0.397 62.811 63.200 0.014 0.000 0.876 106 S HN 0.393 nan 8.310 nan 0.000 0.448 107 Y N 1.136 121.536 120.300 0.166 0.000 2.145 107 Y HA 0.002 4.552 4.550 0.000 0.000 0.286 107 Y C 2.353 178.321 175.900 0.112 0.000 1.145 107 Y CA 0.705 58.876 58.100 0.117 0.000 1.148 107 Y CB -1.374 37.153 38.460 0.113 0.000 0.981 107 Y HN 0.312 nan 8.280 nan 0.000 0.507 108 L N -0.674 120.748 121.223 0.333 0.000 2.083 108 L HA -0.216 4.124 4.340 0.000 0.000 0.209 108 L C 2.236 179.213 176.870 0.178 0.000 1.083 108 L CA 1.494 56.453 54.840 0.197 0.000 0.752 108 L CB -1.177 40.919 42.059 0.062 0.000 0.899 108 L HN 0.124 nan 8.230 nan 0.000 0.433 109 F N 0.416 120.402 119.950 0.060 0.000 2.069 109 F HA -0.264 4.263 4.527 0.000 0.000 0.298 109 F C 2.481 178.147 175.800 -0.224 0.000 1.113 109 F CA 2.191 59.962 58.000 -0.382 0.000 1.214 109 F CB -0.565 38.275 39.000 -0.268 0.000 0.978 109 F HN 0.244 nan 8.300 nan 0.000 0.474 110 Q N 0.147 119.894 119.800 -0.089 0.000 2.050 110 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 110 Q C 2.401 178.299 176.000 -0.170 0.000 0.980 110 Q CA 2.018 57.725 55.803 -0.160 0.000 0.840 110 Q CB -0.459 28.291 28.738 0.020 0.000 0.898 110 Q HN 0.465 nan 8.270 nan 0.000 0.424 111 L N 0.417 121.578 121.223 -0.104 0.000 2.042 111 L HA -0.240 4.100 4.340 0.000 0.000 0.210 111 L C 2.334 179.101 176.870 -0.172 0.000 1.076 111 L CA 1.071 55.835 54.840 -0.127 0.000 0.749 111 L CB -0.465 41.541 42.059 -0.088 0.000 0.893 111 L HN 0.279 nan 8.230 nan 0.000 0.432 112 L N -0.913 120.196 121.223 -0.190 0.000 2.191 112 L HA -0.230 4.110 4.340 0.000 0.000 0.212 112 L C 2.663 179.383 176.870 -0.251 0.000 1.103 112 L CA 1.139 55.857 54.840 -0.202 0.000 0.769 112 L CB -0.367 41.572 42.059 -0.200 0.000 0.908 112 L HN 0.372 nan 8.230 nan 0.000 0.438 113 Q N -0.628 118.977 119.800 -0.325 0.000 2.083 113 Q HA -0.097 4.243 4.340 0.000 0.000 0.198 113 Q C 2.347 178.116 176.000 -0.384 0.000 0.969 113 Q CA 1.284 56.912 55.803 -0.292 0.000 0.838 113 Q CB -0.329 28.242 28.738 -0.278 0.000 0.900 113 Q HN 0.577 nan 8.270 nan 0.000 0.436 114 G N 1.069 109.636 108.800 -0.387 0.000 2.418 114 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 114 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 114 G C 1.362 176.106 174.900 -0.261 0.000 1.158 114 G CA 0.557 45.387 45.100 -0.451 0.000 0.771 114 G HN 0.205 nan 8.290 nan 0.000 0.545 115 L N 1.088 122.169 121.223 -0.236 0.000 2.109 115 L HA 0.274 4.614 4.340 0.000 0.000 0.207 115 L C 3.049 179.704 176.870 -0.359 0.000 1.086 115 L CA 1.821 56.482 54.840 -0.298 0.000 0.760 115 L CB -0.512 41.361 42.059 -0.309 0.000 0.910 115 L HN 0.225 nan 8.230 nan 0.000 0.437 116 A N -1.279 121.414 122.820 -0.212 0.000 1.930 116 A HA -0.238 4.082 4.320 0.000 0.000 0.217 116 A C 2.235 179.821 177.584 0.002 0.000 1.175 116 A CA 1.648 53.635 52.037 -0.083 0.000 0.627 116 A CB -1.016 17.960 19.000 -0.041 0.000 0.815 116 A HN 0.495 nan 8.150 nan 0.000 0.443 117 F N 0.059 119.884 119.950 -0.210 0.000 2.146 117 F HA -0.193 4.334 4.527 0.000 0.000 0.298 117 F C 2.492 178.218 175.800 -0.123 0.000 1.096 117 F CA 1.536 59.416 58.000 -0.199 0.000 1.275 117 F CB -0.476 38.258 39.000 -0.445 0.000 1.008 117 F HN 0.299 nan 8.300 nan 0.000 0.480 118 C N 0.040 119.391 119.300 0.084 0.000 2.393 118 C HA -0.253 4.207 4.460 0.000 0.000 0.276 118 C C 2.717 177.867 174.990 0.267 0.000 1.215 118 C CA 1.804 60.920 59.018 0.164 0.000 1.743 118 C CB -1.659 26.202 27.740 0.202 0.000 2.044 118 C HN 0.535 nan 8.230 nan 0.000 0.464 119 H N 0.210 119.392 119.070 0.187 0.000 2.423 119 H HA -0.099 4.457 4.556 0.000 0.000 0.297 119 H C 2.346 177.798 175.328 0.206 0.000 1.075 119 H CA 1.373 57.599 56.048 0.296 0.000 1.342 119 H CB -0.002 29.898 29.762 0.231 0.000 1.395 119 H HN 0.596 nan 8.280 nan 0.000 0.530 120 S N 0.039 115.875 115.700 0.225 0.000 2.562 120 S HA -0.078 4.392 4.470 0.000 0.000 0.221 120 S C 0.719 175.305 174.600 -0.024 0.000 0.975 120 S CA 0.448 58.704 58.200 0.093 0.000 0.918 120 S CB -0.076 63.160 63.200 0.060 0.000 0.772 120 S HN 0.444 nan 8.310 nan 0.000 0.531 121 H N 1.893 120.839 119.070 -0.207 0.000 2.488 121 H HA 0.385 4.941 4.556 0.000 0.000 0.294 121 H C 0.397 175.585 175.328 -0.233 0.000 1.088 121 H CA -0.187 55.719 56.048 -0.237 0.000 1.086 121 H CB -0.069 29.525 29.762 -0.280 0.000 1.569 121 H HN 0.502 nan 8.280 nan 0.000 0.548 122 R N -1.552 118.776 120.500 -0.287 0.000 3.405 122 R HA -0.149 4.191 4.340 0.000 0.000 0.258 122 R C -1.473 174.565 176.300 -0.436 0.000 1.030 122 R CA 0.585 56.103 56.100 -0.969 0.000 0.691 122 R CB -3.248 26.477 30.300 -0.959 0.000 1.093 122 R HN 0.093 nan 8.270 nan 0.000 0.448 123 V N 1.298 121.323 119.914 0.184 0.000 2.417 123 V HA 0.434 4.554 4.120 0.000 0.000 0.291 123 V C 0.696 177.167 176.094 0.630 0.000 1.024 123 V CA -0.881 61.653 62.300 0.390 0.000 0.861 123 V CB 1.733 33.745 31.823 0.314 0.000 0.985 123 V HN 0.305 nan 8.190 nan 0.000 0.436 124 L N 4.241 125.753 121.223 0.482 0.000 2.292 124 L HA 0.422 4.762 4.340 0.000 0.000 0.284 124 L C 1.457 178.412 176.870 0.142 0.000 1.065 124 L CA -0.544 54.444 54.840 0.246 0.000 0.806 124 L CB 0.926 42.985 42.059 0.000 0.000 1.175 124 L HN 0.755 nan 8.230 nan 0.000 0.431 125 H N 4.649 123.742 119.070 0.038 0.000 2.284 125 H HA -0.006 4.550 4.556 0.000 0.000 0.304 125 H C 0.962 176.171 175.328 -0.200 0.000 1.069 125 H CA 1.722 57.659 56.048 -0.186 0.000 1.327 125 H CB 0.528 30.108 29.762 -0.304 0.000 1.387 125 H HN 0.630 nan 8.280 nan 0.000 0.498 126 R N -0.833 119.715 120.500 0.079 0.000 3.653 126 R HA -0.161 4.179 4.340 0.000 0.000 0.485 126 R C -0.436 175.881 176.300 0.027 0.000 0.840 126 R CA 1.201 57.271 56.100 -0.049 0.000 1.409 126 R CB -1.558 28.563 30.300 -0.298 0.000 2.089 126 R HN 0.349 nan 8.270 nan 0.000 0.482 127 D N 0.606 121.133 120.400 0.211 0.000 2.908 127 D HA 0.247 4.887 4.640 0.000 0.000 0.361 127 D C -0.563 175.730 176.300 -0.011 0.000 1.416 127 D CA -0.144 53.921 54.000 0.108 0.000 0.796 127 D CB 0.286 41.117 40.800 0.051 0.000 1.185 127 D HN 0.103 nan 8.370 nan 0.000 0.451 128 L N 2.182 123.307 121.223 -0.163 0.000 2.385 128 L HA 0.271 4.612 4.340 0.000 0.000 0.281 128 L C 0.530 177.190 176.870 -0.349 0.000 1.106 128 L CA 0.302 54.909 54.840 -0.389 0.000 0.856 128 L CB 0.164 42.013 42.059 -0.350 0.000 1.186 128 L HN 0.074 nan 8.230 nan 0.000 0.453 129 K N 2.690 122.845 120.400 -0.409 0.000 2.556 129 K HA 0.462 4.782 4.320 0.000 0.000 0.274 129 K C -2.805 173.564 176.600 -0.386 0.000 0.966 129 K CA -1.694 54.227 56.287 -0.610 0.000 0.865 129 K CB 1.765 33.987 32.500 -0.463 0.000 1.444 129 K HN -0.130 nan 8.250 nan 0.000 0.433 130 P HA -0.259 nan 4.420 nan 0.000 0.217 130 P C 0.930 178.160 177.300 -0.117 0.000 1.148 130 P CA 1.554 64.559 63.100 -0.159 0.000 0.828 130 P CB 0.093 31.766 31.700 -0.046 0.000 0.783 131 Q N -1.800 117.936 119.800 -0.107 0.000 2.435 131 Q HA 0.004 4.344 4.340 0.000 0.000 0.207 131 Q C 0.965 176.898 176.000 -0.112 0.000 0.956 131 Q CA 0.787 56.538 55.803 -0.087 0.000 0.917 131 Q CB -0.659 28.041 28.738 -0.064 0.000 0.997 131 Q HN 0.195 nan 8.270 nan 0.000 0.497 132 N N 0.534 119.149 118.700 -0.142 0.000 2.336 132 N HA 0.203 4.943 4.740 0.000 0.000 0.189 132 N C -0.578 174.832 175.510 -0.167 0.000 1.113 132 N CA 0.269 53.234 53.050 -0.140 0.000 0.858 132 N CB 0.506 38.913 38.487 -0.134 0.000 0.970 132 N HN 0.249 nan 8.380 nan 0.000 0.471 133 L N 1.281 122.395 121.223 -0.180 0.000 2.287 133 L HA 0.465 4.805 4.340 0.000 0.000 0.287 133 L C -0.333 176.419 176.870 -0.197 0.000 1.022 133 L CA -0.521 54.201 54.840 -0.197 0.000 0.814 133 L CB 1.558 43.488 42.059 -0.215 0.000 1.217 133 L HN -0.236 nan 8.230 nan 0.000 0.420 134 L N 5.230 126.331 121.223 -0.204 0.000 2.325 134 L HA 0.652 4.992 4.340 0.000 0.000 0.278 134 L C -0.203 176.515 176.870 -0.253 0.000 1.023 134 L CA -0.684 54.024 54.840 -0.219 0.000 0.811 134 L CB 1.938 43.867 42.059 -0.216 0.000 1.249 134 L HN 0.565 nan 8.230 nan 0.000 0.431 135 I N -0.247 120.170 120.570 -0.255 0.000 2.785 135 I HA 0.641 4.811 4.170 0.000 0.000 0.302 135 I C -0.977 175.067 176.117 -0.121 0.000 1.069 135 I CA -0.722 60.427 61.300 -0.252 0.000 1.045 135 I CB 2.167 39.941 38.000 -0.377 0.000 1.236 135 I HN 0.596 nan 8.210 nan 0.000 0.429 136 N N 1.286 119.976 118.700 -0.017 0.000 2.815 136 N HA 0.335 5.075 4.740 0.000 0.000 0.315 136 N C 0.573 176.135 175.510 0.086 0.000 1.320 136 N CA -0.141 53.053 53.050 0.241 0.000 0.846 136 N CB 0.670 39.286 38.487 0.216 0.000 1.344 136 N HN 0.756 nan 8.380 nan 0.000 0.593 137 T N -3.617 110.918 114.554 -0.032 0.000 3.035 137 T HA 0.038 4.388 4.350 0.000 0.000 0.268 137 T C 0.561 175.237 174.700 -0.041 0.000 1.109 137 T CA 0.936 62.938 62.100 -0.162 0.000 1.119 137 T CB -0.222 68.441 68.868 -0.341 0.000 0.900 137 T HN 0.440 nan 8.240 nan 0.000 0.503 138 E N 1.180 121.391 120.200 0.018 0.000 2.481 138 E HA 0.339 4.689 4.350 0.000 0.000 0.195 138 E C 1.559 178.183 176.600 0.040 0.000 1.047 138 E CA 0.513 56.931 56.400 0.029 0.000 0.867 138 E CB -0.410 29.316 29.700 0.043 0.000 0.858 138 E HN 0.675 nan 8.360 nan 0.000 0.513 139 G N -0.328 108.507 108.800 0.058 0.000 2.130 139 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 139 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 139 G C 0.290 175.309 174.900 0.198 0.000 0.999 139 G CA 0.009 45.176 45.100 0.112 0.000 0.686 139 G HN 0.493 nan 8.290 nan 0.000 0.515 140 A N -0.338 122.555 122.820 0.123 0.000 2.304 140 A HA 0.877 5.197 4.320 0.000 0.000 0.301 140 A C 0.021 177.602 177.584 -0.006 0.000 1.132 140 A CA -0.208 51.877 52.037 0.079 0.000 0.819 140 A CB 1.152 20.167 19.000 0.026 0.000 1.094 140 A HN 1.364 nan 8.150 nan 0.000 0.492 141 I N 0.629 121.157 120.570 -0.070 0.000 2.647 141 I HA 0.559 4.729 4.170 0.000 0.000 0.295 141 I C -1.031 174.994 176.117 -0.153 0.000 1.078 141 I CA -0.660 60.492 61.300 -0.247 0.000 1.048 141 I CB 1.914 39.586 38.000 -0.547 0.000 1.239 141 I HN 0.712 nan 8.210 nan 0.000 0.421 142 K N 7.052 127.356 120.400 -0.160 0.000 2.464 142 K HA 0.530 4.850 4.320 0.000 0.000 0.253 142 K C -1.408 175.142 176.600 -0.084 0.000 0.933 142 K CA -0.777 55.455 56.287 -0.092 0.000 0.801 142 K CB 2.588 35.049 32.500 -0.065 0.000 1.271 142 K HN 0.506 nan 8.250 nan 0.000 0.430 143 L N 2.347 123.558 121.223 -0.020 0.000 2.410 143 L HA 0.411 4.751 4.340 0.000 0.000 0.273 143 L C 0.201 177.188 176.870 0.195 0.000 1.152 143 L CA 0.021 54.873 54.840 0.020 0.000 0.855 143 L CB 0.772 42.889 42.059 0.095 0.000 1.129 143 L HN 0.794 nan 8.230 nan 0.000 0.463 144 A N 2.081 124.977 122.820 0.126 0.000 2.524 144 A HA 0.531 4.851 4.320 0.000 0.000 0.289 144 A C -0.715 176.980 177.584 0.185 0.000 1.248 144 A CA -0.443 51.711 52.037 0.195 0.000 0.712 144 A CB 1.194 20.167 19.000 -0.045 0.000 1.312 144 A HN 0.709 nan 8.150 nan 0.000 0.441 145 D N -1.463 119.016 120.400 0.132 0.000 3.508 145 D HA -0.146 4.494 4.640 0.000 0.000 0.232 145 D C -0.855 175.434 176.300 -0.019 0.000 1.131 145 D CA 0.659 54.699 54.000 0.065 0.000 1.040 145 D CB -0.957 39.835 40.800 -0.013 0.000 0.879 145 D HN 0.425 nan 8.370 nan 0.000 0.407 146 F N 0.554 120.436 119.950 -0.114 0.000 2.668 146 F HA 0.336 4.863 4.527 0.000 0.000 0.297 146 F C 2.232 177.936 175.800 -0.159 0.000 1.124 146 F CA 0.184 58.038 58.000 -0.243 0.000 1.353 146 F CB 0.470 39.391 39.000 -0.132 0.000 0.992 146 F HN 0.356 nan 8.300 nan 0.000 0.524 147 G N 0.206 109.013 108.800 0.011 0.000 2.450 147 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 147 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 147 G C 1.456 176.332 174.900 -0.039 0.000 1.130 147 G CA 0.653 45.756 45.100 0.005 0.000 0.760 147 G HN 0.403 nan 8.290 nan 0.000 0.557 148 L N 0.606 121.754 121.223 -0.125 0.000 2.628 148 L HA 0.390 4.730 4.340 0.000 0.000 0.229 148 L C 1.440 178.193 176.870 -0.195 0.000 1.137 148 L CA -0.489 54.251 54.840 -0.167 0.000 0.909 148 L CB -0.005 41.929 42.059 -0.208 0.000 1.137 148 L HN 0.196 nan 8.230 nan 0.000 0.470 149 A N 0.963 123.690 122.820 -0.154 0.000 2.425 149 A HA 0.522 4.842 4.320 0.000 0.000 0.249 149 A C 0.025 177.616 177.584 0.012 0.000 1.084 149 A CA -0.008 51.977 52.037 -0.086 0.000 0.781 149 A CB 0.334 19.389 19.000 0.091 0.000 1.019 149 A HN 0.172 nan 8.150 nan 0.000 0.490 150 R N 0.456 120.984 120.500 0.046 0.000 2.628 150 R HA 0.592 4.932 4.340 0.000 0.000 0.288 150 R C -0.410 176.000 176.300 0.184 0.000 0.980 150 R CA -0.447 55.711 56.100 0.096 0.000 0.891 150 R CB 1.761 32.099 30.300 0.063 0.000 1.188 150 R HN 0.881 nan 8.270 nan 0.000 0.450 151 A N 3.012 125.918 122.820 0.142 0.000 2.409 151 A HA 0.382 4.702 4.320 0.000 0.000 0.262 151 A C 0.141 177.824 177.584 0.165 0.000 1.113 151 A CA -0.238 51.860 52.037 0.102 0.000 0.790 151 A CB -0.345 18.668 19.000 0.022 0.000 1.046 151 A HN 0.651 nan 8.150 nan 0.000 0.496 152 F N 1.410 121.376 119.950 0.027 0.000 2.855 152 F HA 0.467 4.994 4.527 0.000 0.000 0.317 152 F C 1.154 176.950 175.800 -0.008 0.000 1.169 152 F CA -0.590 57.417 58.000 0.012 0.000 1.299 152 F CB -0.398 38.607 39.000 0.009 0.000 0.962 152 F HN 0.480 nan 8.300 nan 0.000 0.506 153 G N 0.773 109.490 108.800 -0.138 0.000 2.442 153 G HA2 -0.066 3.894 3.960 0.000 0.000 0.219 153 G HA3 -0.066 3.894 3.960 0.000 0.000 0.219 153 G C 0.465 175.352 174.900 -0.022 0.000 1.141 153 G CA 0.943 45.974 45.100 -0.115 0.000 0.763 153 G HN 0.273 nan 8.290 nan 0.000 0.554 154 V N 1.520 121.443 119.914 0.016 0.000 2.547 154 V HA 0.347 4.467 4.120 0.000 0.000 0.299 154 V C -2.064 174.060 176.094 0.049 0.000 1.040 154 V CA -1.780 60.531 62.300 0.018 0.000 0.913 154 V CB 2.066 33.899 31.823 0.017 0.000 0.992 154 V HN -0.010 nan 8.190 nan 0.000 0.449 155 P HA 0.059 nan 4.420 nan 0.000 0.264 155 P C -0.696 176.623 177.300 0.032 0.000 1.183 155 P CA 0.094 63.128 63.100 -0.111 0.000 0.763 155 P CB 0.334 31.704 31.700 -0.550 0.000 0.807 156 V N 5.376 125.403 119.914 0.189 0.000 2.406 156 V HA 0.209 4.329 4.120 0.000 0.000 0.272 156 V C 0.964 177.384 176.094 0.545 0.000 1.043 156 V CA -0.373 62.125 62.300 0.330 0.000 0.915 156 V CB 0.404 32.399 31.823 0.287 0.000 0.988 156 V HN 0.459 nan 8.190 nan 0.000 0.466 157 R N 2.644 123.443 120.500 0.498 0.000 2.490 157 R HA 0.311 4.651 4.340 0.000 0.000 0.280 157 R C 0.492 177.056 176.300 0.440 0.000 1.077 157 R CA -0.297 56.050 56.100 0.413 0.000 1.065 157 R CB 0.626 31.075 30.300 0.248 0.000 1.003 157 R HN 0.831 nan 8.270 nan 0.000 0.470 158 T N 0.255 114.920 114.554 0.185 0.000 2.834 158 T HA 0.054 4.404 4.350 0.000 0.000 0.298 158 T C 0.007 174.891 174.700 0.306 0.000 0.966 158 T CA -0.498 61.677 62.100 0.124 0.000 1.141 158 T CB 0.190 68.904 68.868 -0.257 0.000 0.905 158 T HN 0.235 nan 8.240 nan 0.000 0.535 159 Y N 3.113 123.546 120.300 0.222 0.000 2.677 159 Y HA 0.095 4.645 4.550 0.000 0.000 0.335 159 Y C 2.176 178.092 175.900 0.027 0.000 1.162 159 Y CA -0.362 57.820 58.100 0.136 0.000 1.483 159 Y CB -0.673 37.898 38.460 0.185 0.000 1.209 159 Y HN 0.831 nan 8.280 nan 0.000 0.528 160 T N 2.160 116.723 114.554 0.014 0.000 2.802 160 T HA -0.212 4.138 4.350 0.000 0.000 0.269 160 T C 0.347 174.880 174.700 -0.279 0.000 1.062 160 T CA 1.494 63.493 62.100 -0.168 0.000 1.133 160 T CB -0.352 68.345 68.868 -0.285 0.000 0.852 160 T HN 0.487 nan 8.240 nan 0.000 0.485 161 H N 2.055 121.194 119.070 0.116 0.000 2.690 161 H HA 0.367 4.923 4.556 0.000 0.000 0.280 161 H C 0.190 175.617 175.328 0.166 0.000 1.138 161 H CA -0.515 55.600 56.048 0.112 0.000 1.241 161 H CB 0.200 30.018 29.762 0.092 0.000 1.394 161 H HN 0.478 nan 8.280 nan 0.000 0.489 162 E N 1.000 121.321 120.200 0.203 0.000 2.461 162 E HA -0.031 4.319 4.350 0.000 0.000 0.263 162 E C 0.641 177.339 176.600 0.163 0.000 1.143 162 E CA 0.054 56.562 56.400 0.180 0.000 0.994 162 E CB 1.549 31.311 29.700 0.104 0.000 0.973 162 E HN 0.239 nan 8.360 nan 0.000 0.457 163 V N 1.962 121.955 119.914 0.132 0.000 2.854 163 V HA 0.041 4.161 4.120 0.000 0.000 0.236 163 V C 0.397 176.504 176.094 0.022 0.000 1.157 163 V CA 0.161 62.475 62.300 0.025 0.000 1.187 163 V CB 1.298 33.002 31.823 -0.199 0.000 0.949 163 V HN 0.446 nan 8.190 nan 0.000 0.488 164 V N 1.710 121.659 119.914 0.058 0.000 2.843 164 V HA 0.216 4.336 4.120 0.000 0.000 0.305 164 V C 0.877 177.036 176.094 0.109 0.000 1.065 164 V CA 0.833 63.182 62.300 0.083 0.000 1.116 164 V CB 1.243 33.148 31.823 0.136 0.000 0.968 164 V HN 0.647 nan 8.190 nan 0.000 0.487 165 T N 5.164 119.784 114.554 0.109 0.000 2.939 165 T HA -0.041 4.309 4.350 0.000 0.000 0.319 165 T C 0.929 175.717 174.700 0.146 0.000 1.082 165 T CA 0.674 62.827 62.100 0.089 0.000 1.133 165 T CB 0.336 69.242 68.868 0.063 0.000 1.019 165 T HN 0.730 nan 8.240 nan 0.000 0.548 166 L N 4.872 126.139 121.223 0.072 0.000 2.042 166 L HA 0.017 4.357 4.340 0.000 0.000 0.210 166 L C 1.824 178.846 176.870 0.253 0.000 1.076 166 L CA 1.873 56.792 54.840 0.132 0.000 0.749 166 L CB -0.624 41.498 42.059 0.104 0.000 0.893 166 L HN 0.795 nan 8.230 nan 0.000 0.432 167 W N -1.182 120.079 121.300 -0.065 0.000 2.421 167 W HA -0.156 4.504 4.660 0.000 0.000 0.270 167 W C 1.626 177.946 176.519 -0.332 0.000 1.233 167 W CA 0.781 57.964 57.345 -0.269 0.000 1.226 167 W CB -0.835 28.297 29.460 -0.546 0.000 1.121 167 W HN 0.271 nan 8.180 nan 0.000 0.579 168 Y N -1.223 119.319 120.300 0.402 0.000 2.557 168 Y HA 0.264 4.814 4.550 0.000 0.000 0.247 168 Y C 1.196 177.338 175.900 0.404 0.000 1.164 168 Y CA -0.840 57.487 58.100 0.379 0.000 1.218 168 Y CB -0.365 38.247 38.460 0.252 0.000 1.210 168 Y HN -0.349 nan 8.280 nan 0.000 0.529 169 R N 1.850 122.573 120.500 0.372 0.000 2.442 169 R HA 0.532 4.872 4.340 0.000 0.000 0.291 169 R C 0.131 176.421 176.300 -0.016 0.000 1.069 169 R CA -0.071 56.147 56.100 0.197 0.000 1.022 169 R CB 0.442 30.811 30.300 0.114 0.000 0.976 169 R HN 0.210 nan 8.270 nan 0.000 0.443 170 A N 6.071 128.747 122.820 -0.241 0.000 2.332 170 A HA 0.304 4.624 4.320 0.000 0.000 0.258 170 A C -1.656 175.534 177.584 -0.657 0.000 1.087 170 A CA -1.473 50.001 52.037 -0.939 0.000 0.802 170 A CB 0.298 18.964 19.000 -0.556 0.000 1.042 170 A HN 0.745 nan 8.150 nan 0.000 0.489 171 P HA -0.154 nan 4.420 nan 0.000 0.217 171 P C 0.638 177.964 177.300 0.042 0.000 1.150 171 P CA 1.458 64.392 63.100 -0.277 0.000 0.832 171 P CB 0.104 31.744 31.700 -0.100 0.000 0.787 172 E N 0.378 120.606 120.200 0.046 0.000 2.070 172 E HA -0.169 4.181 4.350 0.000 0.000 0.197 172 E C 2.207 178.828 176.600 0.035 0.000 1.004 172 E CA 1.201 57.717 56.400 0.194 0.000 0.805 172 E CB -1.127 28.627 29.700 0.089 0.000 0.744 172 E HN 0.299 nan 8.360 nan 0.000 0.451 173 I N 0.477 121.003 120.570 -0.074 0.000 2.202 173 I HA -0.251 3.919 4.170 0.000 0.000 0.242 173 I C 2.249 178.330 176.117 -0.060 0.000 1.091 173 I CA 0.969 62.203 61.300 -0.109 0.000 1.368 173 I CB -0.313 37.626 38.000 -0.101 0.000 1.058 173 I HN 0.079 nan 8.210 nan 0.000 0.410 174 L N 0.301 121.491 121.223 -0.054 0.000 2.046 174 L HA -0.204 4.136 4.340 0.000 0.000 0.208 174 L C 2.307 179.182 176.870 0.008 0.000 1.077 174 L CA 1.368 56.183 54.840 -0.043 0.000 0.747 174 L CB -0.465 41.537 42.059 -0.096 0.000 0.896 174 L HN 0.271 nan 8.230 nan 0.000 0.432 175 L N -0.139 121.122 121.223 0.063 0.000 2.610 175 L HA 0.075 4.415 4.340 0.000 0.000 0.232 175 L C 1.063 177.964 176.870 0.051 0.000 1.149 175 L CA 0.454 55.361 54.840 0.112 0.000 0.872 175 L CB -0.597 41.554 42.059 0.154 0.000 0.992 175 L HN 0.515 nan 8.230 nan 0.000 0.447 176 G N 0.482 109.285 108.800 0.004 0.000 2.255 176 G HA2 -0.252 3.708 3.960 0.000 0.000 0.239 176 G HA3 -0.252 3.708 3.960 0.000 0.000 0.239 176 G C 0.293 175.154 174.900 -0.065 0.000 1.083 176 G CA -0.135 44.943 45.100 -0.038 0.000 0.826 176 G HN 0.430 nan 8.290 nan 0.000 0.493 177 C N -1.127 118.131 119.300 -0.070 0.000 2.705 177 C HA 0.686 5.146 4.460 0.000 0.000 0.382 177 C C 2.004 176.885 174.990 -0.181 0.000 1.322 177 C CA 0.173 59.140 59.018 -0.084 0.000 2.290 177 C CB 1.271 28.993 27.740 -0.031 0.000 2.650 177 C HN 0.620 nan 8.230 nan 0.000 0.695 178 K N -0.113 120.145 120.400 -0.237 0.000 2.076 178 K HA 0.047 4.367 4.320 0.000 0.000 0.204 178 K C -0.298 175.930 176.600 -0.619 0.000 1.051 178 K CA 1.138 57.133 56.287 -0.486 0.000 0.949 178 K CB 0.008 32.110 32.500 -0.663 0.000 0.726 178 K HN 0.785 nan 8.250 nan 0.000 0.443 179 Y N -1.110 119.161 120.300 -0.049 0.000 2.536 179 Y HA 0.282 4.832 4.550 0.000 0.000 0.347 179 Y C -0.637 175.211 175.900 -0.088 0.000 1.000 179 Y CA -1.406 56.683 58.100 -0.018 0.000 1.051 179 Y CB 0.839 39.322 38.460 0.037 0.000 1.259 179 Y HN -0.127 nan 8.280 nan 0.000 0.468 180 Y N 0.983 121.385 120.300 0.171 0.000 2.397 180 Y HA 0.372 4.922 4.550 0.000 0.000 0.335 180 Y C 0.858 176.735 175.900 -0.038 0.000 1.213 180 Y CA 0.318 58.444 58.100 0.043 0.000 1.391 180 Y CB 0.943 39.409 38.460 0.010 0.000 1.293 180 Y HN 0.610 nan 8.280 nan 0.000 0.557 181 S N -1.384 114.344 115.700 0.046 0.000 2.709 181 S HA 0.260 4.730 4.470 0.000 0.000 0.302 181 S C 0.812 175.251 174.600 -0.268 0.000 1.127 181 S CA -0.201 57.905 58.200 -0.157 0.000 0.905 181 S CB 1.078 64.219 63.200 -0.098 0.000 1.151 181 S HN 0.717 nan 8.310 nan 0.000 0.510 182 T N -1.731 112.528 114.554 -0.491 0.000 2.977 182 T HA -0.014 4.336 4.350 0.000 0.000 0.271 182 T C 1.854 176.444 174.700 -0.185 0.000 1.105 182 T CA 1.123 62.833 62.100 -0.649 0.000 1.116 182 T CB -0.920 67.373 68.868 -0.958 0.000 0.878 182 T HN 0.966 nan 8.240 nan 0.000 0.509 183 A N 1.849 124.621 122.820 -0.079 0.000 2.015 183 A HA 0.104 4.424 4.320 0.000 0.000 0.219 183 A C 2.660 180.322 177.584 0.130 0.000 1.163 183 A CA 1.454 53.516 52.037 0.042 0.000 0.646 183 A CB -1.000 18.004 19.000 0.008 0.000 0.806 183 A HN 0.808 nan 8.150 nan 0.000 0.448 184 V N -2.211 117.770 119.914 0.112 0.000 2.594 184 V HA -0.185 3.935 4.120 0.000 0.000 0.253 184 V C 1.600 177.838 176.094 0.240 0.000 1.069 184 V CA 2.378 64.786 62.300 0.180 0.000 1.082 184 V CB -0.701 31.245 31.823 0.205 0.000 0.680 184 V HN 0.374 nan 8.190 nan 0.000 0.469 185 D N 0.484 121.008 120.400 0.207 0.000 2.137 185 D HA 0.004 4.644 4.640 0.000 0.000 0.202 185 D C 2.222 178.636 176.300 0.189 0.000 0.970 185 D CA 1.230 55.350 54.000 0.200 0.000 0.837 185 D CB -0.043 40.921 40.800 0.273 0.000 0.981 185 D HN 0.394 nan 8.370 nan 0.000 0.475 186 I N 0.716 121.417 120.570 0.219 0.000 2.226 186 I HA -0.229 3.941 4.170 0.000 0.000 0.245 186 I C 2.347 178.580 176.117 0.193 0.000 1.100 186 I CA 0.773 62.179 61.300 0.176 0.000 1.374 186 I CB -0.941 37.162 38.000 0.173 0.000 1.057 186 I HN 0.290 nan 8.210 nan 0.000 0.413 187 W N 2.004 123.358 121.300 0.090 0.000 2.333 187 W HA -0.250 4.410 4.660 0.000 0.000 0.316 187 W C 2.556 179.167 176.519 0.153 0.000 1.215 187 W CA 1.983 59.393 57.345 0.109 0.000 1.278 187 W CB -0.355 29.160 29.460 0.092 0.000 1.154 187 W HN 0.101 nan 8.180 nan 0.000 0.486 188 S N 1.234 117.145 115.700 0.351 0.000 2.382 188 S HA -0.215 4.255 4.470 0.000 0.000 0.228 188 S C 1.709 176.375 174.600 0.111 0.000 1.027 188 S CA 1.467 59.834 58.200 0.279 0.000 0.991 188 S CB -0.724 62.602 63.200 0.209 0.000 0.823 188 S HN 0.130 nan 8.310 nan 0.000 0.469 189 L N 1.812 123.070 121.223 0.058 0.000 2.017 189 L HA 0.026 4.366 4.340 0.000 0.000 0.208 189 L C 2.544 179.448 176.870 0.056 0.000 1.073 189 L CA 1.796 56.651 54.840 0.025 0.000 0.745 189 L CB -1.514 40.550 42.059 0.008 0.000 0.894 189 L HN 0.365 nan 8.230 nan 0.000 0.432 190 G N -1.493 107.314 108.800 0.011 0.000 2.476 190 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 190 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 190 G C 1.707 176.574 174.900 -0.056 0.000 1.164 190 G CA 1.174 46.268 45.100 -0.011 0.000 0.768 190 G HN 0.498 nan 8.290 nan 0.000 0.560 191 C N 0.235 119.464 119.300 -0.118 0.000 2.413 191 C HA 0.034 4.494 4.460 0.000 0.000 0.277 191 C C 2.847 177.895 174.990 0.097 0.000 1.265 191 C CA 0.569 59.562 59.018 -0.042 0.000 1.752 191 C CB -0.935 26.907 27.740 0.170 0.000 1.998 191 C HN 0.483 nan 8.230 nan 0.000 0.489 192 I N -0.293 120.375 120.570 0.164 0.000 2.439 192 I HA -0.137 4.033 4.170 0.000 0.000 0.251 192 I C 2.392 178.612 176.117 0.173 0.000 1.139 192 I CA 1.096 62.490 61.300 0.155 0.000 1.438 192 I CB -0.515 37.513 38.000 0.048 0.000 1.085 192 I HN 0.244 nan 8.210 nan 0.000 0.427 193 F N 2.440 122.379 119.950 -0.019 0.000 2.069 193 F HA -0.239 4.288 4.527 0.000 0.000 0.298 193 F C 2.503 178.263 175.800 -0.066 0.000 1.113 193 F CA 1.439 59.425 58.000 -0.023 0.000 1.214 193 F CB -0.896 38.069 39.000 -0.058 0.000 0.978 193 F HN 0.025 nan 8.300 nan 0.000 0.474 194 A N -0.100 122.562 122.820 -0.262 0.000 1.908 194 A HA -0.272 4.048 4.320 0.000 0.000 0.218 194 A C 2.280 179.693 177.584 -0.286 0.000 1.181 194 A CA 1.895 53.665 52.037 -0.445 0.000 0.627 194 A CB -1.119 17.612 19.000 -0.449 0.000 0.818 194 A HN 0.603 nan 8.150 nan 0.000 0.445 195 E N -0.729 119.383 120.200 -0.147 0.000 2.106 195 E HA -0.163 4.187 4.350 0.000 0.000 0.192 195 E C 2.025 178.596 176.600 -0.047 0.000 0.984 195 E CA 1.238 57.586 56.400 -0.088 0.000 0.806 195 E CB -0.193 29.523 29.700 0.028 0.000 0.750 195 E HN 0.660 nan 8.360 nan 0.000 0.458 196 M N -0.084 119.524 119.600 0.012 0.000 2.229 196 M HA -0.130 4.350 4.480 0.000 0.000 0.264 196 M C 2.187 178.481 176.300 -0.010 0.000 1.063 196 M CA 0.821 56.154 55.300 0.056 0.000 1.114 196 M CB 0.164 32.874 32.600 0.184 0.000 1.387 196 M HN 0.097 nan 8.290 nan 0.000 0.420 197 V N -0.037 119.817 119.914 -0.100 0.000 2.379 197 V HA -0.178 3.942 4.120 0.000 0.000 0.245 197 V C 2.414 178.418 176.094 -0.150 0.000 1.044 197 V CA 2.221 64.429 62.300 -0.153 0.000 1.036 197 V CB -0.769 30.856 31.823 -0.331 0.000 0.664 197 V HN 0.616 nan 8.190 nan 0.000 0.453 198 T N -3.710 110.738 114.554 -0.175 0.000 3.022 198 T HA 0.139 4.489 4.350 0.000 0.000 0.250 198 T C 1.107 175.728 174.700 -0.132 0.000 1.060 198 T CA 0.139 62.136 62.100 -0.171 0.000 1.013 198 T CB 0.074 68.807 68.868 -0.225 0.000 0.982 198 T HN 0.439 nan 8.240 nan 0.000 0.508 199 R N 0.426 120.862 120.500 -0.107 0.000 3.954 199 R HA -0.155 4.185 4.340 0.000 0.000 0.422 199 R C -0.359 175.889 176.300 -0.086 0.000 1.091 199 R CA 1.310 57.361 56.100 -0.082 0.000 1.168 199 R CB -1.870 28.383 30.300 -0.078 0.000 1.752 199 R HN 0.745 nan 8.270 nan 0.000 0.547 200 R N -0.618 119.808 120.500 -0.123 0.000 2.725 200 R HA 0.768 5.108 4.340 0.000 0.000 0.277 200 R C -0.564 175.615 176.300 -0.201 0.000 0.987 200 R CA -0.365 55.645 56.100 -0.149 0.000 0.901 200 R CB 1.501 31.695 30.300 -0.177 0.000 1.207 200 R HN 0.069 nan 8.270 nan 0.000 0.463 201 A N 3.029 125.709 122.820 -0.232 0.000 2.540 201 A HA 0.063 4.383 4.320 0.000 0.000 0.239 201 A C 0.933 178.232 177.584 -0.474 0.000 1.061 201 A CA -0.455 51.377 52.037 -0.340 0.000 0.758 201 A CB 0.092 18.743 19.000 -0.581 0.000 0.991 201 A HN 0.924 nan 8.150 nan 0.000 0.502 202 L N 1.053 121.957 121.223 -0.531 0.000 2.027 202 L HA 0.021 4.361 4.340 0.000 0.000 0.206 202 L C -0.059 176.258 176.870 -0.922 0.000 1.074 202 L CA 1.325 55.669 54.840 -0.828 0.000 0.745 202 L CB -0.088 41.326 42.059 -1.075 0.000 0.898 202 L HN 0.746 nan 8.230 nan 0.000 0.433 203 F N 0.172 119.884 119.950 -0.398 0.000 2.660 203 F HA 0.316 4.843 4.527 0.000 0.000 0.352 203 F C -2.176 173.225 175.800 -0.666 0.000 1.257 203 F CA -2.633 55.139 58.000 -0.379 0.000 1.200 203 F CB 0.375 39.271 39.000 -0.173 0.000 1.473 203 F HN -0.072 nan 8.300 nan 0.000 0.561 204 P HA 0.170 nan 4.420 nan 0.000 0.238 204 P C 0.539 177.506 177.300 -0.555 0.000 1.794 204 P CA 0.268 62.406 63.100 -1.604 0.000 1.088 204 P CB 0.542 31.396 31.700 -1.409 0.000 1.923 205 G N 1.862 110.560 108.800 -0.170 0.000 2.503 205 G HA2 0.095 4.055 3.960 0.000 0.000 0.257 205 G HA3 0.095 4.055 3.960 0.000 0.000 0.257 205 G C 0.439 175.500 174.900 0.268 0.000 1.214 205 G CA -0.355 44.797 45.100 0.087 0.000 0.839 205 G HN 0.201 nan 8.290 nan 0.000 0.559 206 D N -0.907 119.571 120.400 0.130 0.000 2.327 206 D HA 0.083 4.723 4.640 0.000 0.000 0.205 206 D C 1.367 177.705 176.300 0.065 0.000 0.989 206 D CA 1.084 55.154 54.000 0.117 0.000 0.873 206 D CB 0.572 41.413 40.800 0.069 0.000 0.955 206 D HN 0.474 nan 8.370 nan 0.000 0.515 207 S N -1.162 114.555 115.700 0.029 0.000 2.656 207 S HA 0.271 4.741 4.470 0.000 0.000 0.273 207 S C 0.691 175.263 174.600 -0.046 0.000 1.168 207 S CA -0.790 57.405 58.200 -0.010 0.000 0.817 207 S CB 2.240 65.421 63.200 -0.033 0.000 1.146 207 S HN -0.179 nan 8.310 nan 0.000 0.475 208 E N -0.078 120.088 120.200 -0.057 0.000 2.038 208 E HA -0.157 4.193 4.350 0.000 0.000 0.195 208 E C 1.665 178.151 176.600 -0.190 0.000 1.000 208 E CA 1.580 57.928 56.400 -0.087 0.000 0.803 208 E CB -0.306 29.359 29.700 -0.059 0.000 0.750 208 E HN 0.569 nan 8.360 nan 0.000 0.448 209 I N 1.659 122.085 120.570 -0.239 0.000 2.394 209 I HA -0.203 3.967 4.170 0.000 0.000 0.251 209 I C 1.819 177.569 176.117 -0.611 0.000 1.136 209 I CA 1.446 62.464 61.300 -0.470 0.000 1.425 209 I CB -0.139 37.611 38.000 -0.417 0.000 1.079 209 I HN -0.027 nan 8.210 nan 0.000 0.425 210 D N -0.509 119.699 120.400 -0.321 0.000 2.123 210 D HA -0.250 4.390 4.640 0.000 0.000 0.200 210 D C 2.147 178.338 176.300 -0.182 0.000 0.976 210 D CA 1.189 55.068 54.000 -0.201 0.000 0.831 210 D CB -0.104 40.652 40.800 -0.073 0.000 0.974 210 D HN 0.339 nan 8.370 nan 0.000 0.469 211 Q N -0.161 119.543 119.800 -0.159 0.000 2.061 211 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 211 Q C 2.087 177.916 176.000 -0.285 0.000 0.984 211 Q CA 1.308 57.026 55.803 -0.141 0.000 0.846 211 Q CB -0.741 27.956 28.738 -0.069 0.000 0.902 211 Q HN 0.381 nan 8.270 nan 0.000 0.421 212 L N -0.587 120.395 121.223 -0.402 0.000 2.012 212 L HA -0.139 4.201 4.340 0.000 0.000 0.210 212 L C 1.986 178.393 176.870 -0.771 0.000 1.073 212 L CA 1.776 56.223 54.840 -0.655 0.000 0.748 212 L CB -0.725 40.901 42.059 -0.722 0.000 0.891 212 L HN 0.272 nan 8.230 nan 0.000 0.431 213 F N 0.040 119.608 119.950 -0.637 0.000 2.186 213 F HA -0.085 4.442 4.527 0.000 0.000 0.299 213 F C 2.653 178.149 175.800 -0.507 0.000 1.090 213 F CA 1.011 58.700 58.000 -0.517 0.000 1.307 213 F CB -1.008 37.836 39.000 -0.260 0.000 1.019 213 F HN 0.128 nan 8.300 nan 0.000 0.489 214 R N 0.119 120.515 120.500 -0.173 0.000 2.105 214 R HA -0.152 4.188 4.340 0.000 0.000 0.239 214 R C 2.224 178.471 176.300 -0.088 0.000 1.135 214 R CA 1.419 57.443 56.100 -0.127 0.000 0.967 214 R CB -0.483 29.797 30.300 -0.033 0.000 0.861 214 R HN 0.284 nan 8.270 nan 0.000 0.442 215 I N -0.136 120.232 120.570 -0.337 0.000 2.252 215 I HA -0.246 3.924 4.170 0.000 0.000 0.245 215 I C 1.782 177.954 176.117 0.090 0.000 1.102 215 I CA 1.038 62.044 61.300 -0.489 0.000 1.385 215 I CB -0.281 37.361 38.000 -0.597 0.000 1.064 215 I HN 0.023 nan 8.210 nan 0.000 0.414 216 F N 1.414 121.367 119.950 0.004 0.000 2.134 216 F HA -0.150 4.377 4.527 0.000 0.000 0.299 216 F C 2.678 178.452 175.800 -0.044 0.000 1.097 216 F CA 1.233 59.295 58.000 0.104 0.000 1.264 216 F CB -1.146 37.941 39.000 0.146 0.000 1.001 216 F HN -0.010 nan 8.300 nan 0.000 0.479 217 R N -0.797 119.556 120.500 -0.246 0.000 2.120 217 R HA -0.098 4.242 4.340 0.000 0.000 0.234 217 R C 2.001 178.255 176.300 -0.077 0.000 1.123 217 R CA 1.750 57.551 56.100 -0.498 0.000 0.975 217 R CB -0.467 29.383 30.300 -0.751 0.000 0.866 217 R HN 0.225 nan 8.270 nan 0.000 0.446 218 T N 0.306 114.908 114.554 0.081 0.000 2.939 218 T HA 0.103 4.453 4.350 0.000 0.000 0.254 218 T C 1.541 176.388 174.700 0.245 0.000 1.041 218 T CA 0.638 62.836 62.100 0.163 0.000 1.142 218 T CB 0.219 69.253 68.868 0.276 0.000 0.874 218 T HN 0.100 nan 8.240 nan 0.000 0.452 219 L N 0.411 121.831 121.223 0.329 0.000 2.640 219 L HA 0.408 4.748 4.340 0.000 0.000 0.230 219 L C 1.083 178.208 176.870 0.425 0.000 1.123 219 L CA -0.291 54.766 54.840 0.362 0.000 0.900 219 L CB -0.131 42.091 42.059 0.271 0.000 1.146 219 L HN 0.426 nan 8.230 nan 0.000 0.484 220 G N 0.229 109.262 108.800 0.387 0.000 2.692 220 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 220 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 220 G C -0.325 174.725 174.900 0.251 0.000 1.243 220 G CA -0.871 44.419 45.100 0.316 0.000 0.782 220 G HN -0.073 nan 8.290 nan 0.000 0.625 221 T N 4.687 119.271 114.554 0.051 0.000 2.752 221 T HA 0.516 4.866 4.350 0.000 0.000 0.295 221 T C -1.315 173.166 174.700 -0.365 0.000 0.923 221 T CA -0.095 61.773 62.100 -0.386 0.000 1.112 221 T CB 1.182 69.859 68.868 -0.320 0.000 0.884 221 T HN 0.650 nan 8.240 nan 0.000 0.525 222 P HA 0.216 nan 4.420 nan 0.000 0.269 222 P C -0.786 176.379 177.300 -0.224 0.000 1.215 222 P CA -0.235 62.595 63.100 -0.450 0.000 0.780 222 P CB 0.700 32.018 31.700 -0.637 0.000 0.898 223 D N -0.494 119.832 120.400 -0.123 0.000 2.758 223 D HA 0.181 4.821 4.640 0.000 0.000 0.279 223 D C 0.791 177.035 176.300 -0.094 0.000 1.111 223 D CA -0.576 53.356 54.000 -0.114 0.000 1.109 223 D CB 0.118 40.881 40.800 -0.063 0.000 1.428 223 D HN 0.099 nan 8.370 nan 0.000 0.586 224 E N -0.541 119.595 120.200 -0.107 0.000 2.265 224 E HA -0.043 4.307 4.350 0.000 0.000 0.196 224 E C 1.942 178.543 176.600 0.002 0.000 0.996 224 E CA 0.592 56.941 56.400 -0.084 0.000 0.832 224 E CB -0.079 29.565 29.700 -0.093 0.000 0.756 224 E HN 0.358 nan 8.360 nan 0.000 0.491 225 V N 0.431 120.355 119.914 0.017 0.000 2.346 225 V HA -0.157 3.963 4.120 0.000 0.000 0.244 225 V C 2.470 178.625 176.094 0.101 0.000 1.037 225 V CA 1.003 63.333 62.300 0.049 0.000 1.029 225 V CB -0.345 31.498 31.823 0.034 0.000 0.663 225 V HN 0.054 nan 8.190 nan 0.000 0.454 226 V N -1.805 118.177 119.914 0.114 0.000 2.515 226 V HA -0.113 4.007 4.120 0.000 0.000 0.250 226 V C 0.810 177.106 176.094 0.338 0.000 1.058 226 V CA 1.244 63.653 62.300 0.182 0.000 1.064 226 V CB -0.221 31.692 31.823 0.150 0.000 0.675 226 V HN 0.748 nan 8.190 nan 0.000 0.461 227 W N 1.581 122.910 121.300 0.049 0.000 2.362 227 W HA 0.433 5.093 4.660 0.000 0.000 0.286 227 W C -3.335 173.180 176.519 -0.007 0.000 1.036 227 W CA -3.332 54.051 57.345 0.063 0.000 1.236 227 W CB 0.551 30.046 29.460 0.058 0.000 1.142 227 W HN 0.041 nan 8.180 nan 0.000 0.317 228 P HA 0.269 nan 4.420 nan 0.000 0.258 228 P C 0.888 178.188 177.300 -0.000 0.000 1.187 228 P CA 2.416 65.568 63.100 0.087 0.000 0.767 228 P CB 0.640 32.401 31.700 0.101 0.000 0.770 229 G N 1.640 110.330 108.800 -0.184 0.000 2.284 229 G HA2 -0.275 3.685 3.960 0.000 0.000 0.201 229 G HA3 -0.275 3.685 3.960 0.000 0.000 0.201 229 G C 0.961 175.549 174.900 -0.520 0.000 0.998 229 G CA 0.088 45.032 45.100 -0.260 0.000 0.651 229 G HN 0.331 nan 8.290 nan 0.000 0.489 230 V N 2.092 121.503 119.914 -0.837 0.000 2.324 230 V HA -0.207 3.913 4.120 0.000 0.000 0.250 230 V C 3.156 178.629 176.094 -1.036 0.000 1.060 230 V CA 3.367 64.986 62.300 -1.135 0.000 1.042 230 V CB -1.426 29.735 31.823 -1.103 0.000 0.650 230 V HN 0.959 nan 8.190 nan 0.000 0.450 231 T N -2.945 110.994 114.554 -1.025 0.000 3.072 231 T HA -0.064 4.286 4.350 0.000 0.000 0.266 231 T C 1.682 176.072 174.700 -0.516 0.000 1.127 231 T CA 1.389 62.744 62.100 -1.242 0.000 1.107 231 T CB -0.168 68.303 68.868 -0.663 0.000 0.910 231 T HN 0.433 nan 8.240 nan 0.000 0.513 232 S N 0.731 116.203 115.700 -0.380 0.000 2.503 232 S HA 0.371 4.841 4.470 0.000 0.000 0.217 232 S C 0.874 175.390 174.600 -0.140 0.000 0.999 232 S CA -0.202 57.882 58.200 -0.193 0.000 0.914 232 S CB -0.267 62.837 63.200 -0.160 0.000 0.782 232 S HN 0.516 nan 8.310 nan 0.000 0.520 233 M N 2.012 121.499 119.600 -0.188 0.000 2.252 233 M HA 0.077 4.557 4.480 0.000 0.000 0.329 233 M C -1.667 174.626 176.300 -0.012 0.000 1.101 233 M CA -1.218 54.021 55.300 -0.103 0.000 1.117 233 M CB -0.420 32.095 32.600 -0.143 0.000 1.563 233 M HN -0.110 nan 8.290 nan 0.000 0.445 234 P HA -0.175 nan 4.420 nan 0.000 0.214 234 P C 0.321 177.632 177.300 0.019 0.000 1.163 234 P CA 1.491 64.585 63.100 -0.010 0.000 0.889 234 P CB 0.126 31.809 31.700 -0.029 0.000 0.790 235 D N -3.096 117.335 120.400 0.052 0.000 2.340 235 D HA 0.009 4.649 4.640 0.000 0.000 0.217 235 D C 0.234 176.628 176.300 0.156 0.000 1.081 235 D CA -0.178 53.869 54.000 0.078 0.000 0.842 235 D CB -0.495 40.351 40.800 0.076 0.000 0.934 235 D HN 0.240 nan 8.370 nan 0.000 0.511 236 Y N 2.419 122.731 120.300 0.020 0.000 2.442 236 Y HA 0.062 4.612 4.550 0.000 0.000 0.330 236 Y C 0.138 175.828 175.900 -0.349 0.000 1.129 236 Y CA 0.036 58.121 58.100 -0.024 0.000 1.365 236 Y CB 0.428 38.845 38.460 -0.072 0.000 1.233 236 Y HN -0.356 nan 8.280 nan 0.000 0.529 237 K N 8.439 127.837 120.400 -1.671 0.000 2.244 237 K HA 0.239 4.559 4.320 0.000 0.000 0.260 237 K C -2.105 173.533 176.600 -1.603 0.000 0.951 237 K CA -1.911 53.558 56.287 -1.363 0.000 0.826 237 K CB 1.862 33.723 32.500 -1.066 0.000 1.108 237 K HN 0.431 nan 8.250 nan 0.000 0.433 238 P HA -0.130 nan 4.420 nan 0.000 0.230 238 P C 0.665 177.768 177.300 -0.329 0.000 1.158 238 P CA 0.983 63.850 63.100 -0.388 0.000 0.769 238 P CB 0.187 31.809 31.700 -0.130 0.000 0.807 239 S N -1.848 113.626 115.700 -0.376 0.000 2.660 239 S HA 0.122 4.592 4.470 0.000 0.000 0.227 239 S C 0.404 174.968 174.600 -0.060 0.000 0.948 239 S CA -0.691 57.397 58.200 -0.187 0.000 0.948 239 S CB -1.067 62.056 63.200 -0.129 0.000 0.779 239 S HN -0.218 nan 8.310 nan 0.000 0.487 240 F N 3.456 123.317 119.950 -0.149 0.000 2.518 240 F HA 0.423 4.950 4.527 0.000 0.000 0.359 240 F C -1.990 173.671 175.800 -0.232 0.000 1.118 240 F CA -2.836 55.119 58.000 -0.076 0.000 1.287 240 F CB -0.581 38.403 39.000 -0.027 0.000 1.132 240 F HN 0.077 nan 8.300 nan 0.000 0.587 241 P HA 0.027 nan 4.420 nan 0.000 0.268 241 P C -0.671 176.296 177.300 -0.554 0.000 1.205 241 P CA -0.285 62.428 63.100 -0.645 0.000 0.771 241 P CB 0.403 31.244 31.700 -1.431 0.000 0.858 242 K N 3.989 124.117 120.400 -0.453 0.000 2.206 242 K HA 0.119 4.439 4.320 0.000 0.000 0.268 242 K C -0.550 175.890 176.600 -0.266 0.000 1.111 242 K CA -0.442 55.687 56.287 -0.263 0.000 0.955 242 K CB 0.097 32.498 32.500 -0.164 0.000 1.406 242 K HN 0.409 nan 8.250 nan 0.000 0.427 243 W N 1.926 123.182 121.300 -0.073 0.000 2.215 243 W HA 0.359 5.019 4.660 0.000 0.000 0.342 243 W C 0.386 176.907 176.519 0.003 0.000 1.237 243 W CA -0.893 56.440 57.345 -0.021 0.000 1.283 243 W CB 1.070 30.541 29.460 0.019 0.000 1.131 243 W HN 0.500 nan 8.180 nan 0.000 0.606 244 A N 2.525 125.512 122.820 0.278 0.000 2.295 244 A HA 0.492 4.812 4.320 0.000 0.000 0.318 244 A C -0.009 177.693 177.584 0.197 0.000 1.134 244 A CA -0.803 51.342 52.037 0.179 0.000 0.827 244 A CB 0.638 19.713 19.000 0.125 0.000 1.136 244 A HN 0.654 nan 8.150 nan 0.000 0.493 245 R N 1.691 122.291 120.500 0.167 0.000 2.351 245 R HA 0.084 4.424 4.340 0.000 0.000 0.318 245 R C -0.348 176.045 176.300 0.155 0.000 1.055 245 R CA -0.296 55.912 56.100 0.181 0.000 0.968 245 R CB 0.250 30.648 30.300 0.164 0.000 0.974 245 R HN 0.745 nan 8.270 nan 0.000 0.439 246 Q N 2.361 122.255 119.800 0.156 0.000 2.386 246 Q HA -0.101 4.239 4.340 0.000 0.000 0.282 246 Q C -0.651 175.436 176.000 0.145 0.000 1.050 246 Q CA 0.663 56.536 55.803 0.117 0.000 0.918 246 Q CB 0.571 29.352 28.738 0.071 0.000 1.266 246 Q HN 0.614 nan 8.270 nan 0.000 0.423 247 D N 0.407 120.867 120.400 0.101 0.000 2.425 247 D HA -0.039 4.601 4.640 0.000 0.000 0.247 247 D C 0.289 176.671 176.300 0.137 0.000 1.147 247 D CA 0.075 54.143 54.000 0.113 0.000 0.879 247 D CB 0.317 41.155 40.800 0.063 0.000 1.179 247 D HN 0.356 nan 8.370 nan 0.000 0.456 248 F N 1.959 121.891 119.950 -0.030 0.000 2.325 248 F HA -0.090 4.437 4.527 0.000 0.000 0.299 248 F C 2.580 178.334 175.800 -0.076 0.000 1.090 248 F CA 1.134 59.099 58.000 -0.057 0.000 1.392 248 F CB -0.271 38.694 39.000 -0.057 0.000 1.053 248 F HN 0.504 nan 8.300 nan 0.000 0.521 249 S N -0.780 114.964 115.700 0.073 0.000 2.447 249 S HA -0.175 4.295 4.470 0.000 0.000 0.233 249 S C 1.834 176.390 174.600 -0.073 0.000 1.006 249 S CA 0.927 59.121 58.200 -0.009 0.000 0.957 249 S CB -0.490 62.718 63.200 0.014 0.000 0.773 249 S HN 0.402 nan 8.310 nan 0.000 0.507 250 K N 0.455 120.811 120.400 -0.073 0.000 2.305 250 K HA 0.195 4.515 4.320 0.000 0.000 0.199 250 K C 1.696 178.192 176.600 -0.173 0.000 1.047 250 K CA 0.658 56.886 56.287 -0.098 0.000 0.976 250 K CB 0.007 32.471 32.500 -0.060 0.000 0.765 250 K HN 0.278 nan 8.250 nan 0.000 0.474 251 V N 0.865 120.619 119.914 -0.266 0.000 2.500 251 V HA -0.068 4.052 4.120 0.000 0.000 0.243 251 V C 1.027 176.860 176.094 -0.435 0.000 1.039 251 V CA 0.827 62.889 62.300 -0.398 0.000 1.053 251 V CB 0.486 31.936 31.823 -0.622 0.000 0.695 251 V HN 0.100 nan 8.190 nan 0.000 0.463 252 V N -2.767 116.881 119.914 -0.444 0.000 2.313 252 V HA 0.436 4.556 4.120 0.000 0.000 0.262 252 V C -1.991 173.960 176.094 -0.240 0.000 1.011 252 V CA -1.609 60.468 62.300 -0.371 0.000 0.858 252 V CB 0.506 32.050 31.823 -0.465 0.000 1.104 252 V HN 0.177 nan 8.190 nan 0.000 0.456 253 P HA -0.039 nan 4.420 nan 0.000 0.216 253 P C -1.290 175.952 177.300 -0.096 0.000 1.153 253 P CA 1.898 64.926 63.100 -0.119 0.000 0.858 253 P CB -0.895 30.741 31.700 -0.106 0.000 0.789 254 P HA -0.006 nan 4.420 nan 0.000 0.234 254 P C 0.073 177.341 177.300 -0.053 0.000 1.167 254 P CA 0.564 63.620 63.100 -0.074 0.000 0.763 254 P CB -0.098 31.554 31.700 -0.080 0.000 0.835 255 L N 1.446 122.621 121.223 -0.081 0.000 2.350 255 L HA 0.189 4.529 4.340 0.000 0.000 0.275 255 L C 0.851 177.723 176.870 0.005 0.000 1.099 255 L CA -0.544 54.269 54.840 -0.046 0.000 0.808 255 L CB 0.251 42.226 42.059 -0.141 0.000 1.149 255 L HN -0.018 nan 8.230 nan 0.000 0.442 256 D N 2.154 122.592 120.400 0.064 0.000 2.398 256 D HA -0.038 4.602 4.640 0.000 0.000 0.264 256 D C 0.653 176.999 176.300 0.077 0.000 1.263 256 D CA -0.295 53.749 54.000 0.073 0.000 1.037 256 D CB 0.426 41.286 40.800 0.101 0.000 1.101 256 D HN 0.657 nan 8.370 nan 0.000 0.551 257 E N -0.495 119.754 120.200 0.081 0.000 2.077 257 E HA -0.208 4.142 4.350 0.000 0.000 0.193 257 E C 1.234 177.903 176.600 0.115 0.000 0.989 257 E CA 1.197 57.646 56.400 0.082 0.000 0.800 257 E CB 0.049 29.791 29.700 0.069 0.000 0.746 257 E HN 0.324 nan 8.360 nan 0.000 0.452 258 D N -0.362 120.142 120.400 0.174 0.000 2.117 258 D HA -0.110 4.530 4.640 0.000 0.000 0.197 258 D C 1.836 178.205 176.300 0.114 0.000 0.987 258 D CA 1.348 55.521 54.000 0.289 0.000 0.829 258 D CB -0.641 40.393 40.800 0.391 0.000 0.961 258 D HN 0.365 nan 8.370 nan 0.000 0.460 259 G N 0.619 109.453 108.800 0.056 0.000 2.418 259 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 259 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 259 G C 1.720 176.508 174.900 -0.186 0.000 1.158 259 G CA 0.321 45.208 45.100 -0.355 0.000 0.771 259 G HN 0.222 nan 8.290 nan 0.000 0.545 260 R N 0.242 120.728 120.500 -0.024 0.000 2.092 260 R HA -0.013 4.327 4.340 0.000 0.000 0.231 260 R C 2.886 179.210 176.300 0.039 0.000 1.119 260 R CA 1.220 57.383 56.100 0.105 0.000 0.970 260 R CB -0.478 29.918 30.300 0.160 0.000 0.864 260 R HN 0.405 nan 8.270 nan 0.000 0.440 261 S N 1.224 116.927 115.700 0.005 0.000 2.348 261 S HA -0.148 4.322 4.470 0.000 0.000 0.221 261 S C 1.939 176.505 174.600 -0.058 0.000 1.033 261 S CA 1.234 59.449 58.200 0.023 0.000 1.010 261 S CB -0.216 63.109 63.200 0.209 0.000 0.891 261 S HN 0.232 nan 8.310 nan 0.000 0.442 262 L N 1.448 122.483 121.223 -0.314 0.000 2.012 262 L HA 0.034 4.374 4.340 0.000 0.000 0.210 262 L C 2.207 178.991 176.870 -0.143 0.000 1.073 262 L CA 1.896 56.451 54.840 -0.475 0.000 0.748 262 L CB -1.001 40.528 42.059 -0.883 0.000 0.891 262 L HN 0.477 nan 8.230 nan 0.000 0.431 263 L N -0.517 120.691 121.223 -0.026 0.000 2.083 263 L HA -0.157 4.183 4.340 0.000 0.000 0.209 263 L C 2.645 179.579 176.870 0.106 0.000 1.083 263 L CA 2.127 57.043 54.840 0.127 0.000 0.752 263 L CB -0.859 41.283 42.059 0.138 0.000 0.899 263 L HN 0.602 nan 8.230 nan 0.000 0.433 264 S N -1.829 113.857 115.700 -0.022 0.000 2.428 264 S HA -0.169 4.301 4.470 0.000 0.000 0.230 264 S C 1.811 176.353 174.600 -0.098 0.000 1.014 264 S CA 0.805 58.843 58.200 -0.270 0.000 0.957 264 S CB -0.545 62.196 63.200 -0.765 0.000 0.784 264 S HN 0.663 nan 8.310 nan 0.000 0.499 265 Q N 0.487 120.274 119.800 -0.021 0.000 2.172 265 Q HA 0.171 4.511 4.340 0.000 0.000 0.200 265 Q C 2.135 178.190 176.000 0.093 0.000 0.964 265 Q CA 1.098 56.943 55.803 0.070 0.000 0.855 265 Q CB -0.343 28.447 28.738 0.087 0.000 0.918 265 Q HN 0.599 nan 8.270 nan 0.000 0.444 266 M N -0.023 119.610 119.600 0.055 0.000 2.476 266 M HA -0.049 4.431 4.480 0.000 0.000 0.262 266 M C 1.210 177.536 176.300 0.043 0.000 1.079 266 M CA 1.042 56.377 55.300 0.058 0.000 1.104 266 M CB 0.232 32.851 32.600 0.032 0.000 1.409 266 M HN 0.177 nan 8.290 nan 0.000 0.467 267 L N -1.095 120.132 121.223 0.006 0.000 2.910 267 L HA 0.163 4.503 4.340 0.000 0.000 0.252 267 L C 0.653 177.614 176.870 0.151 0.000 1.195 267 L CA -0.418 54.382 54.840 -0.067 0.000 1.003 267 L CB -0.360 41.579 42.059 -0.199 0.000 1.328 267 L HN 0.182 nan 8.230 nan 0.000 0.540 268 H N -0.187 118.914 119.070 0.050 0.000 3.001 268 H HA -0.090 4.466 4.556 0.000 0.000 0.334 268 H C 0.449 175.772 175.328 -0.007 0.000 1.034 268 H CA 0.785 56.842 56.048 0.016 0.000 1.420 268 H CB 0.790 30.557 29.762 0.009 0.000 1.405 268 H HN 0.047 nan 8.280 nan 0.000 0.593 269 Y N 1.824 122.284 120.300 0.267 0.000 2.133 269 Y HA -0.172 4.378 4.550 0.000 0.000 0.287 269 Y C 1.331 176.774 175.900 -0.763 0.000 1.134 269 Y CA 1.769 59.809 58.100 -0.101 0.000 1.133 269 Y CB -0.175 38.331 38.460 0.076 0.000 0.987 269 Y HN 0.603 nan 8.280 nan 0.000 0.502 270 D N 1.342 121.534 120.400 -0.346 0.000 2.363 270 D HA 0.005 4.645 4.640 0.000 0.000 0.263 270 D C -1.774 174.229 176.300 -0.494 0.000 1.258 270 D CA -1.936 51.567 54.000 -0.828 0.000 0.907 270 D CB 1.018 41.649 40.800 -0.283 0.000 1.107 270 D HN 0.081 nan 8.370 nan 0.000 0.495 271 P HA -0.123 nan 4.420 nan 0.000 0.222 271 P C 0.781 177.994 177.300 -0.144 0.000 1.147 271 P CA 0.639 63.614 63.100 -0.209 0.000 0.790 271 P CB 0.385 32.006 31.700 -0.132 0.000 0.780 272 N N 0.193 118.812 118.700 -0.136 0.000 2.244 272 N HA -0.104 4.636 4.740 0.000 0.000 0.183 272 N C 1.385 176.812 175.510 -0.139 0.000 1.016 272 N CA 1.069 54.065 53.050 -0.090 0.000 0.866 272 N CB -0.088 38.375 38.487 -0.040 0.000 0.980 272 N HN 0.177 nan 8.380 nan 0.000 0.430 273 K N 0.783 121.015 120.400 -0.279 0.000 2.352 273 K HA 0.098 4.418 4.320 0.000 0.000 0.194 273 K C 0.661 177.052 176.600 -0.348 0.000 1.038 273 K CA -0.153 55.899 56.287 -0.391 0.000 1.023 273 K CB 0.126 32.177 32.500 -0.748 0.000 0.840 273 K HN 0.122 nan 8.250 nan 0.000 0.519 274 R N 1.730 122.074 120.500 -0.259 0.000 2.538 274 R HA 0.031 4.371 4.340 0.000 0.000 0.282 274 R C 0.280 176.580 176.300 0.000 0.000 1.009 274 R CA 0.018 56.086 56.100 -0.053 0.000 1.063 274 R CB 0.033 30.349 30.300 0.028 0.000 0.945 274 R HN 0.088 nan 8.270 nan 0.000 0.414 275 I N 3.037 123.639 120.570 0.053 0.000 2.948 275 I HA -0.088 4.082 4.170 0.000 0.000 0.290 275 I C 0.303 176.471 176.117 0.085 0.000 1.226 275 I CA 0.600 61.944 61.300 0.073 0.000 1.413 275 I CB 0.725 38.788 38.000 0.104 0.000 1.352 275 I HN 0.857 nan 8.210 nan 0.000 0.597 276 S N 5.252 121.008 115.700 0.093 0.000 2.687 276 S HA 0.523 4.993 4.470 0.000 0.000 0.283 276 S C 0.820 175.490 174.600 0.116 0.000 1.170 276 S CA -0.215 58.053 58.200 0.113 0.000 1.008 276 S CB 1.722 64.986 63.200 0.107 0.000 1.026 276 S HN 0.795 nan 8.310 nan 0.000 0.541 277 A N 1.643 124.535 122.820 0.120 0.000 1.902 277 A HA -0.089 4.231 4.320 0.000 0.000 0.217 277 A C 2.148 179.761 177.584 0.048 0.000 1.181 277 A CA 1.799 53.869 52.037 0.055 0.000 0.623 277 A CB -1.037 17.953 19.000 -0.017 0.000 0.818 277 A HN 0.950 nan 8.150 nan 0.000 0.443 278 K N -0.436 120.006 120.400 0.070 0.000 2.020 278 K HA -0.204 4.116 4.320 0.000 0.000 0.212 278 K C 2.151 178.803 176.600 0.086 0.000 1.050 278 K CA 1.625 57.952 56.287 0.067 0.000 0.929 278 K CB -0.338 32.210 32.500 0.081 0.000 0.714 278 K HN 0.404 nan 8.250 nan 0.000 0.443 279 A N 0.596 123.479 122.820 0.104 0.000 1.929 279 A HA 0.023 4.343 4.320 0.000 0.000 0.216 279 A C 2.253 179.948 177.584 0.185 0.000 1.176 279 A CA 1.499 53.612 52.037 0.127 0.000 0.628 279 A CB -0.574 18.494 19.000 0.114 0.000 0.816 279 A HN 0.479 nan 8.150 nan 0.000 0.444 280 A N -0.056 122.876 122.820 0.188 0.000 1.978 280 A HA -0.094 4.226 4.320 0.000 0.000 0.220 280 A C 2.069 179.887 177.584 0.390 0.000 1.170 280 A CA 1.493 53.696 52.037 0.278 0.000 0.636 280 A CB -0.610 18.514 19.000 0.206 0.000 0.810 280 A HN 0.479 nan 8.150 nan 0.000 0.448 281 L N -1.120 120.224 121.223 0.200 0.000 2.265 281 L HA -0.152 4.188 4.340 0.000 0.000 0.215 281 L C 2.768 179.823 176.870 0.308 0.000 1.117 281 L CA 0.785 55.705 54.840 0.133 0.000 0.782 281 L CB -0.289 41.756 42.059 -0.024 0.000 0.914 281 L HN 0.454 nan 8.230 nan 0.000 0.441 282 A N -2.207 120.781 122.820 0.281 0.000 2.169 282 A HA -0.081 4.239 4.320 0.000 0.000 0.212 282 A C 1.047 178.802 177.584 0.285 0.000 1.153 282 A CA -0.013 52.167 52.037 0.239 0.000 0.756 282 A CB -0.532 18.562 19.000 0.157 0.000 0.813 282 A HN 0.306 nan 8.150 nan 0.000 0.471 283 H N 1.140 120.404 119.070 0.324 0.000 2.897 283 H HA 0.058 4.614 4.556 0.000 0.000 0.347 283 H C -1.488 173.982 175.328 0.236 0.000 1.068 283 H CA -0.917 55.291 56.048 0.267 0.000 1.426 283 H CB 1.167 31.097 29.762 0.280 0.000 1.410 283 H HN 0.095 nan 8.280 nan 0.000 0.597 284 P HA -0.199 nan 4.420 nan 0.000 0.221 284 P C 1.555 178.973 177.300 0.197 0.000 1.145 284 P CA 0.805 63.946 63.100 0.068 0.000 0.795 284 P CB -0.231 31.435 31.700 -0.057 0.000 0.775 285 F N 0.626 120.752 119.950 0.293 0.000 2.154 285 F HA -0.160 4.367 4.527 0.000 0.000 0.301 285 F C 1.472 177.095 175.800 -0.295 0.000 1.087 285 F CA 1.424 59.366 58.000 -0.097 0.000 1.274 285 F CB -0.784 37.951 39.000 -0.441 0.000 1.009 285 F HN -0.247 nan 8.300 nan 0.000 0.485 286 F N -0.032 119.913 119.950 -0.008 0.000 2.692 286 F HA 0.126 4.653 4.527 0.000 0.000 0.303 286 F C 2.060 177.700 175.800 -0.267 0.000 1.114 286 F CA 0.076 57.917 58.000 -0.265 0.000 1.361 286 F CB -0.950 37.959 39.000 -0.152 0.000 1.063 286 F HN -0.025 nan 8.300 nan 0.000 0.550 287 Q N 1.660 121.435 119.800 -0.041 0.000 2.133 287 Q HA -0.236 4.104 4.340 0.000 0.000 0.208 287 Q C 1.370 177.311 176.000 -0.099 0.000 0.991 287 Q CA 2.362 58.138 55.803 -0.045 0.000 0.867 287 Q CB -0.294 28.422 28.738 -0.038 0.000 0.911 287 Q HN 0.567 nan 8.270 nan 0.000 0.417 288 D N -1.378 118.928 120.400 -0.157 0.000 2.462 288 D HA 0.050 4.690 4.640 0.000 0.000 0.221 288 D C -0.002 176.188 176.300 -0.184 0.000 1.173 288 D CA -0.215 53.696 54.000 -0.148 0.000 0.831 288 D CB -0.084 40.636 40.800 -0.135 0.000 1.001 288 D HN 0.127 nan 8.370 nan 0.000 0.499 289 V N 1.888 121.653 119.914 -0.249 0.000 2.901 289 V HA 0.217 4.337 4.120 0.000 0.000 0.307 289 V C 0.377 176.353 176.094 -0.197 0.000 1.084 289 V CA 0.915 63.044 62.300 -0.285 0.000 1.184 289 V CB 1.021 32.507 31.823 -0.563 0.000 0.941 289 V HN 0.587 nan 8.190 nan 0.000 0.493 290 T N 3.039 117.515 114.554 -0.131 0.000 2.696 290 T HA 0.455 4.805 4.350 0.000 0.000 0.291 290 T C -0.600 174.082 174.700 -0.030 0.000 1.095 290 T CA -0.833 61.225 62.100 -0.071 0.000 1.026 290 T CB 1.597 70.429 68.868 -0.061 0.000 1.390 290 T HN 0.651 nan 8.240 nan 0.000 0.513 291 K N 1.878 122.272 120.400 -0.010 0.000 2.682 291 K HA 0.404 4.724 4.320 0.000 0.000 0.189 291 K C -2.537 174.057 176.600 -0.010 0.000 1.062 291 K CA -1.817 54.476 56.287 0.011 0.000 0.997 291 K CB 0.174 32.697 32.500 0.039 0.000 1.405 291 K HN 0.396 nan 8.250 nan 0.000 0.588 292 P HA -0.077 nan 4.420 nan 0.000 0.269 292 P C -0.648 176.630 177.300 -0.037 0.000 1.217 292 P CA -0.505 62.570 63.100 -0.042 0.000 0.783 292 P CB 0.625 32.286 31.700 -0.065 0.000 0.898 293 V N -0.921 118.984 119.914 -0.014 0.000 2.472 293 V HA 0.624 4.744 4.120 0.000 0.000 0.290 293 V C -2.276 173.828 176.094 0.017 0.000 1.037 293 V CA -2.258 60.041 62.300 -0.002 0.000 0.908 293 V CB 0.898 32.725 31.823 0.008 0.000 0.985 293 V HN 0.440 nan 8.190 nan 0.000 0.454 294 P HA 0.155 nan 4.420 nan 0.000 0.272 294 P C -0.644 176.764 177.300 0.181 0.000 1.230 294 P CA -0.089 63.059 63.100 0.079 0.000 0.788 294 P CB 0.336 31.900 31.700 -0.228 0.000 0.949 295 H N 2.862 122.053 119.070 0.202 0.000 2.969 295 H HA 0.265 4.821 4.556 0.000 0.000 0.269 295 H C -0.190 175.284 175.328 0.245 0.000 1.223 295 H CA -0.503 55.641 56.048 0.160 0.000 1.400 295 H CB -0.100 29.736 29.762 0.124 0.000 1.500 295 H HN 0.241 nan 8.280 nan 0.000 0.486 296 L N 0.000 121.240 121.223 0.029 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 296 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502