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 3bwk_1_A DATA FIRST_RESID 8 DATA SEQUENCE YEANYEDVIK KYKPADAKLD RIAYDWRLHG GVTPVKDQAL cGSCWAFSSV DATA SEQUENCE GSVESQYAIR KKALFLFSEQ ELVDcSVKNN GcYGGYITNA FDDMIDLGGL DATA SEQUENCE cSQDDYPYVS NLPETcNLKR cNERYTIKSY VSIPDDKFKE ALRYLGPISI DATA SEQUENCE SIAASDDFAF YRGGFYDGEc GAAPNHAVIL VGYGMKDIYN EDTGRMEKFY DATA SEQUENCE YYIIKNSWGS DWGEGGYINL ETDENGYKKT cSIGTEAYVP LL 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.642 175.900 -0.430 0.000 1.272 8 Y CA 0.000 58.016 58.100 -0.141 0.000 1.940 8 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 9 E N 2.007 121.985 120.200 -0.371 0.000 2.259 9 E HA 0.640 4.992 4.350 0.003 0.000 0.281 9 E C 0.137 176.596 176.600 -0.236 0.000 1.037 9 E CA 0.014 56.090 56.400 -0.540 0.000 0.854 9 E CB 0.995 30.498 29.700 -0.328 0.000 1.051 9 E HN 0.298 nan 8.360 nan 0.000 0.409 10 A N 4.444 127.144 122.820 -0.200 0.000 2.247 10 A HA 0.324 4.645 4.320 0.003 0.000 0.313 10 A C -0.178 177.391 177.584 -0.024 0.000 1.109 10 A CA -0.697 51.291 52.037 -0.083 0.000 0.890 10 A CB 0.786 19.746 19.000 -0.067 0.000 1.239 10 A HN 0.713 nan 8.150 nan 0.000 0.506 11 N N -0.567 118.132 118.700 -0.003 0.000 2.424 11 N HA 0.140 4.882 4.740 0.003 0.000 0.271 11 N C 0.192 175.733 175.510 0.051 0.000 0.985 11 N CA -0.308 52.761 53.050 0.031 0.000 0.921 11 N CB 0.887 39.380 38.487 0.010 0.000 1.149 11 N HN 0.639 nan 8.380 nan 0.000 0.492 12 Y N 3.542 123.839 120.300 -0.005 0.000 2.114 12 Y HA -0.225 4.327 4.550 0.003 0.000 0.282 12 Y C 2.077 177.980 175.900 0.004 0.000 1.165 12 Y CA 2.220 60.319 58.100 -0.002 0.000 1.148 12 Y CB 0.131 38.594 38.460 0.004 0.000 0.972 12 Y HN 0.732 nan 8.280 nan 0.000 0.504 13 E N -0.302 119.910 120.200 0.020 0.000 2.058 13 E HA -0.247 4.105 4.350 0.003 0.000 0.194 13 E C 1.713 178.252 176.600 -0.103 0.000 0.997 13 E CA 1.700 58.077 56.400 -0.038 0.000 0.801 13 E CB -0.111 29.608 29.700 0.032 0.000 0.746 13 E HN 0.576 nan 8.360 nan 0.000 0.450 14 D N -0.254 120.105 120.400 -0.068 0.000 2.123 14 D HA -0.115 4.527 4.640 0.003 0.000 0.200 14 D C 2.113 178.372 176.300 -0.067 0.000 0.976 14 D CA 0.735 54.701 54.000 -0.056 0.000 0.831 14 D CB -0.132 40.651 40.800 -0.028 0.000 0.974 14 D HN 0.118 nan 8.370 nan 0.000 0.469 15 V N 1.377 121.230 119.914 -0.101 0.000 2.295 15 V HA -0.213 3.909 4.120 0.003 0.000 0.246 15 V C 2.484 178.511 176.094 -0.112 0.000 1.049 15 V CA 1.015 63.266 62.300 -0.081 0.000 1.024 15 V CB -0.299 31.436 31.823 -0.148 0.000 0.648 15 V HN 0.083 nan 8.190 nan 0.000 0.447 16 I N -0.125 120.226 120.570 -0.365 0.000 2.361 16 I HA -0.197 3.975 4.170 0.003 0.000 0.251 16 I C 2.386 178.420 176.117 -0.139 0.000 1.133 16 I CA 1.669 62.773 61.300 -0.327 0.000 1.413 16 I CB -0.450 37.185 38.000 -0.610 0.000 1.073 16 I HN 0.188 nan 8.210 nan 0.000 0.424 17 K N 0.300 120.627 120.400 -0.122 0.000 2.148 17 K HA -0.191 4.131 4.320 0.003 0.000 0.204 17 K C 2.044 178.615 176.600 -0.049 0.000 1.050 17 K CA 1.276 57.514 56.287 -0.081 0.000 0.942 17 K CB 0.030 32.490 32.500 -0.068 0.000 0.724 17 K HN 0.302 nan 8.250 nan 0.000 0.446 18 K N -0.875 119.524 120.400 -0.001 0.000 2.103 18 K HA -0.127 4.195 4.320 0.003 0.000 0.204 18 K C 1.802 178.375 176.600 -0.046 0.000 1.052 18 K CA 1.262 57.539 56.287 -0.016 0.000 0.945 18 K CB -0.014 32.489 32.500 0.005 0.000 0.722 18 K HN 0.170 nan 8.250 nan 0.000 0.443 19 Y N 0.851 121.101 120.300 -0.083 0.000 2.436 19 Y HA 0.090 4.642 4.550 0.003 0.000 0.288 19 Y C 0.779 176.635 175.900 -0.073 0.000 1.112 19 Y CA 0.254 58.332 58.100 -0.037 0.000 1.220 19 Y CB 0.379 38.847 38.460 0.013 0.000 1.073 19 Y HN -0.188 nan 8.280 nan 0.000 0.552 20 K N 2.509 122.868 120.400 -0.068 0.000 2.312 20 K HA 0.183 4.505 4.320 0.003 0.000 0.287 20 K C -2.712 173.726 176.600 -0.269 0.000 1.062 20 K CA -1.970 54.062 56.287 -0.424 0.000 0.934 20 K CB 0.508 32.614 32.500 -0.657 0.000 1.027 20 K HN -0.092 nan 8.250 nan 0.000 0.478 21 P HA 0.001 nan 4.420 nan 0.000 0.269 21 P C -1.066 176.157 177.300 -0.129 0.000 1.209 21 P CA -0.314 62.714 63.100 -0.120 0.000 0.776 21 P CB 0.815 32.482 31.700 -0.055 0.000 0.876 22 A N 2.421 125.190 122.820 -0.086 0.000 2.531 22 A HA 0.107 4.429 4.320 0.003 0.000 0.236 22 A C 0.764 178.317 177.584 -0.052 0.000 1.062 22 A CA 0.422 52.419 52.037 -0.067 0.000 0.760 22 A CB -0.718 18.254 19.000 -0.047 0.000 0.995 22 A HN 0.738 nan 8.150 nan 0.000 0.501 23 D N -1.469 118.905 120.400 -0.043 0.000 2.978 23 D HA -0.196 4.445 4.640 0.003 0.000 0.205 23 D C 0.424 176.716 176.300 -0.014 0.000 1.093 23 D CA 1.729 55.715 54.000 -0.023 0.000 1.006 23 D CB -2.055 38.737 40.800 -0.014 0.000 1.116 23 D HN 1.217 nan 8.370 nan 0.000 0.419 24 A N 0.386 123.186 122.820 -0.033 0.000 2.450 24 A HA 0.378 4.700 4.320 0.003 0.000 0.255 24 A C 0.498 178.099 177.584 0.029 0.000 1.096 24 A CA 0.360 52.398 52.037 0.003 0.000 0.778 24 A CB 0.544 19.514 19.000 -0.051 0.000 1.031 24 A HN 0.098 nan 8.150 nan 0.000 0.494 25 K N 1.806 122.254 120.400 0.080 0.000 2.244 25 K HA 0.406 4.728 4.320 0.003 0.000 0.260 25 K C -1.009 175.675 176.600 0.141 0.000 0.951 25 K CA -0.753 55.586 56.287 0.085 0.000 0.826 25 K CB 1.739 34.270 32.500 0.052 0.000 1.108 25 K HN 0.602 nan 8.250 nan 0.000 0.433 26 L N 3.145 124.465 121.223 0.163 0.000 2.410 26 L HA 0.096 4.438 4.340 0.003 0.000 0.273 26 L C -0.381 176.539 176.870 0.082 0.000 1.144 26 L CA 0.274 55.208 54.840 0.156 0.000 0.863 26 L CB 0.461 42.626 42.059 0.176 0.000 1.140 26 L HN 0.488 nan 8.230 nan 0.000 0.463 27 D N 4.182 124.623 120.400 0.068 0.000 2.365 27 D HA 0.168 4.810 4.640 0.003 0.000 0.237 27 D C 0.745 177.144 176.300 0.164 0.000 1.190 27 D CA 0.023 54.076 54.000 0.089 0.000 0.867 27 D CB 0.657 41.504 40.800 0.077 0.000 1.050 27 D HN 0.547 nan 8.370 nan 0.000 0.491 28 R N 3.106 123.663 120.500 0.096 0.000 2.310 28 R HA 0.197 4.539 4.340 0.003 0.000 0.202 28 R C 1.535 177.919 176.300 0.139 0.000 0.933 28 R CA 0.160 56.269 56.100 0.016 0.000 1.054 28 R CB 0.367 30.595 30.300 -0.120 0.000 0.985 28 R HN 0.541 nan 8.270 nan 0.000 0.489 29 I N 0.223 120.928 120.570 0.225 0.000 2.206 29 I HA -0.045 4.127 4.170 0.003 0.000 0.239 29 I C 0.791 177.059 176.117 0.251 0.000 1.078 29 I CA 0.590 62.029 61.300 0.231 0.000 1.367 29 I CB 0.112 38.195 38.000 0.137 0.000 1.078 29 I HN 0.011 nan 8.210 nan 0.000 0.413 30 A N -0.547 122.384 122.820 0.185 0.000 2.540 30 A HA 0.655 4.977 4.320 0.003 0.000 0.297 30 A C -1.822 175.574 177.584 -0.314 0.000 1.056 30 A CA -0.186 51.787 52.037 -0.106 0.000 0.700 30 A CB 1.159 20.105 19.000 -0.089 0.000 1.280 30 A HN 0.185 nan 8.150 nan 0.000 0.398 31 Y N 1.441 121.193 120.300 -0.913 0.000 2.314 31 Y HA 0.511 5.063 4.550 0.003 0.000 0.317 31 Y C -1.939 173.591 175.900 -0.616 0.000 1.234 31 Y CA -0.633 57.011 58.100 -0.761 0.000 1.111 31 Y CB 1.755 39.679 38.460 -0.894 0.000 1.283 31 Y HN 0.713 nan 8.280 nan 0.000 0.418 32 D N 4.362 124.236 120.400 -0.877 0.000 2.620 32 D HA 0.164 4.806 4.640 0.003 0.000 0.252 32 D C -0.254 175.774 176.300 -0.453 0.000 1.207 32 D CA -0.401 53.319 54.000 -0.466 0.000 0.884 32 D CB 0.800 41.415 40.800 -0.308 0.000 1.262 32 D HN 0.722 nan 8.370 nan 0.000 0.552 33 W N 2.713 123.934 121.300 -0.131 0.000 2.525 33 W HA -0.005 4.656 4.660 0.002 0.000 0.259 33 W C 2.097 178.591 176.519 -0.041 0.000 1.253 33 W CA 0.035 57.377 57.345 -0.005 0.000 1.262 33 W CB 0.280 29.806 29.460 0.109 0.000 1.122 33 W HN 0.328 nan 8.180 nan 0.000 0.607 34 R N 0.020 120.582 120.500 0.103 0.000 2.152 34 R HA -0.101 4.241 4.340 0.003 0.000 0.232 34 R C 1.646 177.885 176.300 -0.101 0.000 1.117 34 R CA 0.904 57.003 56.100 -0.002 0.000 0.981 34 R CB -0.580 29.654 30.300 -0.110 0.000 0.870 34 R HN 0.293 nan 8.270 nan 0.000 0.451 35 L N -0.018 121.045 121.223 -0.267 0.000 2.591 35 L HA 0.031 4.373 4.340 0.003 0.000 0.228 35 L C 0.772 177.243 176.870 -0.666 0.000 1.133 35 L CA 0.370 54.925 54.840 -0.475 0.000 0.880 35 L CB 0.081 41.764 42.059 -0.627 0.000 1.033 35 L HN 0.271 nan 8.230 nan 0.000 0.450 36 H N -0.696 118.346 119.070 -0.046 0.000 2.649 36 H HA 0.257 4.814 4.556 0.003 0.000 0.258 36 H C 1.193 176.673 175.328 0.253 0.000 1.165 36 H CA 0.502 56.583 56.048 0.055 0.000 1.006 36 H CB 0.974 30.676 29.762 -0.100 0.000 1.743 36 H HN 0.237 nan 8.280 nan 0.000 0.609 37 G N 1.070 110.020 108.800 0.251 0.000 2.176 37 G HA2 -0.274 3.688 3.960 0.003 0.000 0.252 37 G HA3 -0.274 3.688 3.960 0.003 0.000 0.252 37 G C 1.137 176.182 174.900 0.242 0.000 1.024 37 G CA 0.420 45.649 45.100 0.215 0.000 0.755 37 G HN 0.609 nan 8.290 nan 0.000 0.507 38 G N -1.367 107.629 108.800 0.328 0.000 3.277 38 G HA2 0.508 4.470 3.960 0.003 0.000 0.243 38 G HA3 0.508 4.470 3.960 0.003 0.000 0.243 38 G C 0.100 175.037 174.900 0.061 0.000 1.107 38 G CA 0.655 45.829 45.100 0.124 0.000 0.771 38 G HN 1.075 nan 8.290 nan 0.000 0.544 39 V N 1.448 121.440 119.914 0.130 0.000 2.577 39 V HA 0.494 4.616 4.120 0.003 0.000 0.303 39 V C 0.223 176.378 176.094 0.102 0.000 1.042 39 V CA -0.832 61.543 62.300 0.125 0.000 0.872 39 V CB 1.340 33.281 31.823 0.196 0.000 0.998 39 V HN 0.269 nan 8.190 nan 0.000 0.423 40 T N 2.829 117.427 114.554 0.073 0.000 2.881 40 T HA 0.636 4.988 4.350 0.003 0.000 0.278 40 T C -2.569 172.168 174.700 0.062 0.000 0.982 40 T CA -2.018 60.106 62.100 0.040 0.000 0.989 40 T CB 1.296 70.157 68.868 -0.012 0.000 1.058 40 T HN 0.440 nan 8.240 nan 0.000 0.529 41 P HA 0.159 nan 4.420 nan 0.000 0.267 41 P C -0.426 176.895 177.300 0.035 0.000 1.201 41 P CA -0.458 62.672 63.100 0.051 0.000 0.775 41 P CB 0.200 31.916 31.700 0.026 0.000 0.854 42 V N 3.432 123.363 119.914 0.029 0.000 2.585 42 V HA 0.016 4.138 4.120 0.003 0.000 0.296 42 V C 0.851 176.932 176.094 -0.022 0.000 1.035 42 V CA 0.646 62.923 62.300 -0.039 0.000 1.084 42 V CB -0.149 31.628 31.823 -0.076 0.000 0.953 42 V HN 0.500 nan 8.190 nan 0.000 0.483 43 K N 2.898 123.273 120.400 -0.042 0.000 2.280 43 K HA 0.581 4.903 4.320 0.003 0.000 0.234 43 K C -1.018 175.466 176.600 -0.193 0.000 1.028 43 K CA -0.943 55.319 56.287 -0.041 0.000 0.882 43 K CB 1.291 33.862 32.500 0.119 0.000 1.194 43 K HN 0.563 nan 8.250 nan 0.000 0.458 44 D N 1.352 121.609 120.400 -0.240 0.000 2.620 44 D HA 0.033 4.674 4.640 0.003 0.000 0.252 44 D C 0.217 176.253 176.300 -0.440 0.000 1.207 44 D CA -0.315 53.525 54.000 -0.267 0.000 0.884 44 D CB 1.475 42.236 40.800 -0.065 0.000 1.262 44 D HN 0.577 nan 8.370 nan 0.000 0.552 45 Q N 3.299 122.706 119.800 -0.655 0.000 2.436 45 Q HA 0.219 4.561 4.340 0.003 0.000 0.209 45 Q C 1.012 177.063 176.000 0.085 0.000 0.965 45 Q CA 0.621 56.124 55.803 -0.500 0.000 0.910 45 Q CB -0.016 28.364 28.738 -0.597 0.000 0.980 45 Q HN 0.485 nan 8.270 nan 0.000 0.491 46 A N 1.471 124.298 122.820 0.011 0.000 5.813 46 A HA -0.276 4.045 4.320 0.003 0.000 0.291 46 A C 0.055 177.624 177.584 -0.024 0.000 1.970 46 A CA 0.912 52.962 52.037 0.023 0.000 0.717 46 A CB -1.449 17.608 19.000 0.096 0.000 1.222 46 A HN 0.537 nan 8.150 nan 0.000 0.377 47 L N -0.201 121.007 121.223 -0.026 0.000 2.399 47 L HA 0.455 4.797 4.340 0.003 0.000 0.257 47 L C -0.091 176.748 176.870 -0.051 0.000 1.236 47 L CA 0.431 55.235 54.840 -0.061 0.000 1.144 47 L CB -0.400 41.623 42.059 -0.061 0.000 1.379 47 L HN 1.034 nan 8.230 nan 0.000 0.414 48 c N 1.320 119.901 118.600 -0.032 0.000 3.199 48 c HA 0.439 5.011 4.570 0.003 0.000 0.392 48 c C 0.996 175.102 174.090 0.027 0.000 1.050 48 c CA -0.706 55.622 56.329 -0.001 0.000 1.222 48 c CB 1.233 43.791 42.510 0.081 0.000 1.595 48 c HN 0.751 nan 8.230 nan 0.000 0.560 49 G N 3.060 111.875 108.800 0.025 0.000 3.530 49 G HA2 0.274 4.235 3.960 0.003 0.000 0.269 49 G HA3 0.274 4.235 3.960 0.003 0.000 0.269 49 G C 0.833 175.860 174.900 0.210 0.000 1.314 49 G CA 0.556 45.712 45.100 0.094 0.000 1.441 49 G HN 1.340 nan 8.290 nan 0.000 0.595 50 S N -1.001 114.785 115.700 0.143 0.000 2.679 50 S HA -0.039 4.432 4.470 0.003 0.000 0.233 50 S C 2.176 176.681 174.600 -0.158 0.000 0.951 50 S CA 0.153 58.301 58.200 -0.087 0.000 0.973 50 S CB -1.024 62.218 63.200 0.069 0.000 0.778 50 S HN 0.656 nan 8.310 nan 0.000 0.477 51 C N 0.992 120.338 119.300 0.077 0.000 2.403 51 C HA -0.092 4.370 4.460 0.003 0.000 0.277 51 C C 2.699 177.701 174.990 0.019 0.000 1.248 51 C CA 0.532 59.636 59.018 0.143 0.000 1.762 51 C CB -2.100 25.862 27.740 0.369 0.000 2.014 51 C HN 0.902 nan 8.230 nan 0.000 0.486 52 W N 2.469 123.797 121.300 0.046 0.000 2.350 52 W HA -0.012 4.650 4.660 0.003 0.000 0.289 52 W C 2.103 178.557 176.519 -0.108 0.000 1.215 52 W CA 1.440 58.748 57.345 -0.063 0.000 1.236 52 W CB -1.342 28.057 29.460 -0.101 0.000 1.130 52 W HN 0.497 nan 8.180 nan 0.000 0.541 53 A N 0.413 122.672 122.820 -0.935 0.000 1.935 53 A HA 0.048 4.370 4.320 0.003 0.000 0.214 53 A C 1.837 179.059 177.584 -0.604 0.000 1.178 53 A CA 0.831 52.298 52.037 -0.951 0.000 0.640 53 A CB -1.256 16.840 19.000 -1.507 0.000 0.825 53 A HN 0.165 nan 8.150 nan 0.000 0.447 54 F N 0.165 119.863 119.950 -0.419 0.000 2.134 54 F HA -0.139 4.390 4.527 0.002 0.000 0.299 54 F C 2.963 178.636 175.800 -0.211 0.000 1.097 54 F CA 1.644 59.471 58.000 -0.288 0.000 1.264 54 F CB -0.417 38.417 39.000 -0.277 0.000 1.001 54 F HN 0.251 nan 8.300 nan 0.000 0.479 55 S N -0.155 115.518 115.700 -0.046 0.000 2.351 55 S HA -0.223 4.249 4.470 0.003 0.000 0.220 55 S C 2.440 176.998 174.600 -0.071 0.000 1.035 55 S CA 2.005 60.160 58.200 -0.074 0.000 1.031 55 S CB -0.757 62.389 63.200 -0.091 0.000 0.928 55 S HN 0.471 nan 8.310 nan 0.000 0.433 56 S N 0.823 116.432 115.700 -0.153 0.000 2.356 56 S HA -0.055 4.416 4.470 0.003 0.000 0.223 56 S C 1.920 176.511 174.600 -0.014 0.000 1.032 56 S CA 1.446 59.511 58.200 -0.224 0.000 1.005 56 S CB -1.079 61.772 63.200 -0.581 0.000 0.867 56 S HN 0.348 nan 8.310 nan 0.000 0.449 57 V N 2.585 122.443 119.914 -0.093 0.000 2.407 57 V HA -0.065 4.057 4.120 0.003 0.000 0.248 57 V C 2.923 179.049 176.094 0.053 0.000 1.055 57 V CA 1.855 64.139 62.300 -0.027 0.000 1.049 57 V CB -1.723 30.007 31.823 -0.154 0.000 0.662 57 V HN 0.677 nan 8.190 nan 0.000 0.455 58 G N 0.205 109.006 108.800 0.002 0.000 2.418 58 G HA2 -0.283 3.678 3.960 0.003 0.000 0.217 58 G HA3 -0.283 3.678 3.960 0.003 0.000 0.217 58 G C 1.860 176.800 174.900 0.066 0.000 1.158 58 G CA 1.358 46.475 45.100 0.028 0.000 0.771 58 G HN 0.655 nan 8.290 nan 0.000 0.545 59 S N 0.177 115.933 115.700 0.093 0.000 2.402 59 S HA -0.059 4.413 4.470 0.003 0.000 0.229 59 S C 2.253 176.929 174.600 0.127 0.000 1.021 59 S CA 1.345 59.610 58.200 0.109 0.000 0.974 59 S CB -0.293 63.008 63.200 0.169 0.000 0.800 59 S HN 0.116 nan 8.310 nan 0.000 0.484 60 V N 2.139 122.170 119.914 0.195 0.000 2.379 60 V HA -0.106 4.016 4.120 0.003 0.000 0.245 60 V C 2.728 179.030 176.094 0.348 0.000 1.044 60 V CA 1.900 64.348 62.300 0.247 0.000 1.036 60 V CB -0.927 31.029 31.823 0.222 0.000 0.664 60 V HN 0.506 nan 8.190 nan 0.000 0.453 61 E N 0.442 120.814 120.200 0.286 0.000 2.070 61 E HA -0.224 4.128 4.350 0.003 0.000 0.197 61 E C 2.445 179.111 176.600 0.110 0.000 1.004 61 E CA 1.797 58.275 56.400 0.130 0.000 0.805 61 E CB -0.254 29.429 29.700 -0.028 0.000 0.744 61 E HN 0.504 nan 8.360 nan 0.000 0.451 62 S N 0.468 116.204 115.700 0.061 0.000 2.370 62 S HA -0.177 4.295 4.470 0.003 0.000 0.226 62 S C 1.908 176.471 174.600 -0.062 0.000 1.033 62 S CA 0.922 59.106 58.200 -0.027 0.000 1.011 62 S CB -0.120 63.028 63.200 -0.088 0.000 0.852 62 S HN 0.211 nan 8.310 nan 0.000 0.457 63 Q N -0.057 119.739 119.800 -0.006 0.000 2.079 63 Q HA -0.047 4.295 4.340 0.003 0.000 0.200 63 Q C 1.897 177.876 176.000 -0.036 0.000 0.974 63 Q CA 1.435 57.209 55.803 -0.048 0.000 0.840 63 Q CB -0.605 28.114 28.738 -0.032 0.000 0.898 63 Q HN 0.625 nan 8.270 nan 0.000 0.430 64 Y N 0.649 120.913 120.300 -0.060 0.000 2.114 64 Y HA -0.271 4.281 4.550 0.002 0.000 0.282 64 Y C 2.389 178.282 175.900 -0.012 0.000 1.165 64 Y CA 1.522 59.537 58.100 -0.143 0.000 1.148 64 Y CB -0.547 37.726 38.460 -0.312 0.000 0.972 64 Y HN 0.168 nan 8.280 nan 0.000 0.504 65 A N -0.166 122.768 122.820 0.189 0.000 1.902 65 A HA -0.160 4.161 4.320 0.003 0.000 0.217 65 A C 2.229 179.876 177.584 0.105 0.000 1.181 65 A CA 1.860 54.000 52.037 0.172 0.000 0.623 65 A CB -0.995 18.071 19.000 0.109 0.000 0.818 65 A HN 0.486 nan 8.150 nan 0.000 0.443 66 I N -1.148 119.426 120.570 0.006 0.000 2.286 66 I HA -0.178 3.993 4.170 0.003 0.000 0.245 66 I C 2.587 178.729 176.117 0.042 0.000 1.104 66 I CA 0.943 62.236 61.300 -0.013 0.000 1.397 66 I CB -0.200 37.657 38.000 -0.239 0.000 1.072 66 I HN 0.168 nan 8.210 nan 0.000 0.417 67 R N 0.957 121.455 120.500 -0.002 0.000 2.140 67 R HA 0.056 4.398 4.340 0.003 0.000 0.213 67 R C 1.745 178.049 176.300 0.006 0.000 1.059 67 R CA 0.864 56.956 56.100 -0.014 0.000 1.000 67 R CB -0.285 29.960 30.300 -0.091 0.000 0.910 67 R HN 0.375 nan 8.270 nan 0.000 0.455 68 K N 0.367 120.791 120.400 0.040 0.000 2.360 68 K HA 0.155 4.477 4.320 0.003 0.000 0.196 68 K C -0.102 176.623 176.600 0.209 0.000 1.049 68 K CA -0.177 56.190 56.287 0.133 0.000 1.049 68 K CB 0.598 33.203 32.500 0.175 0.000 0.881 68 K HN -0.057 nan 8.250 nan 0.000 0.542 69 K N 0.593 121.104 120.400 0.186 0.000 3.148 69 K HA -0.215 4.106 4.320 0.003 0.000 0.267 69 K C -0.737 175.961 176.600 0.163 0.000 0.996 69 K CA 0.391 56.775 56.287 0.161 0.000 0.737 69 K CB -1.362 31.212 32.500 0.124 0.000 1.308 69 K HN 0.374 nan 8.250 nan 0.000 0.470 70 A N 0.040 122.995 122.820 0.225 0.000 2.602 70 A HA 0.717 5.039 4.320 0.003 0.000 0.290 70 A C -1.683 175.942 177.584 0.068 0.000 1.114 70 A CA -0.942 51.150 52.037 0.091 0.000 0.683 70 A CB 1.210 20.216 19.000 0.010 0.000 1.281 70 A HN 0.178 nan 8.150 nan 0.000 0.416 71 L N 0.757 121.879 121.223 -0.169 0.000 2.265 71 L HA 0.770 5.111 4.340 0.003 0.000 0.288 71 L C -1.739 174.863 176.870 -0.446 0.000 1.058 71 L CA -0.026 54.711 54.840 -0.171 0.000 0.809 71 L CB -0.200 41.767 42.059 -0.154 0.000 1.179 71 L HN 0.427 nan 8.230 nan 0.000 0.429 72 F N 5.876 125.629 119.950 -0.327 0.000 2.477 72 F HA 0.543 5.072 4.527 0.004 0.000 0.335 72 F C -0.559 174.656 175.800 -0.974 0.000 1.130 72 F CA -0.529 57.045 58.000 -0.709 0.000 0.948 72 F CB 1.555 40.044 39.000 -0.852 0.000 1.154 72 F HN 0.207 nan 8.300 nan 0.000 0.439 73 L N 4.881 125.646 121.223 -0.763 0.000 2.319 73 L HA 0.554 4.896 4.340 0.003 0.000 0.281 73 L C -0.859 175.674 176.870 -0.561 0.000 1.005 73 L CA -0.385 54.108 54.840 -0.579 0.000 0.828 73 L CB 1.082 42.973 42.059 -0.279 0.000 1.227 73 L HN 0.528 nan 8.230 nan 0.000 0.415 74 F N 0.092 119.950 119.950 -0.152 0.000 2.572 74 F HA 0.462 4.991 4.527 0.004 0.000 0.342 74 F C 0.692 176.406 175.800 -0.144 0.000 1.064 74 F CA -1.004 56.902 58.000 -0.157 0.000 1.008 74 F CB 1.881 40.765 39.000 -0.193 0.000 1.303 74 F HN 0.277 nan 8.300 nan 0.000 0.492 75 S N 0.264 116.021 115.700 0.095 0.000 2.448 75 S HA 0.235 4.706 4.470 0.003 0.000 0.320 75 S C 0.338 174.826 174.600 -0.188 0.000 1.071 75 S CA -0.563 57.615 58.200 -0.036 0.000 1.113 75 S CB 0.770 63.970 63.200 0.000 0.000 0.972 75 S HN 0.608 nan 8.310 nan 0.000 0.465 76 E N 2.924 122.927 120.200 -0.328 0.000 2.150 76 E HA -0.112 4.240 4.350 0.003 0.000 0.193 76 E C 1.821 178.238 176.600 -0.304 0.000 0.985 76 E CA 0.870 56.956 56.400 -0.524 0.000 0.814 76 E CB -0.057 28.938 29.700 -1.176 0.000 0.752 76 E HN 0.714 nan 8.360 nan 0.000 0.466 77 Q N 0.894 120.642 119.800 -0.087 0.000 2.124 77 Q HA -0.198 4.144 4.340 0.003 0.000 0.202 77 Q C 1.958 177.802 176.000 -0.260 0.000 0.977 77 Q CA 1.549 57.356 55.803 0.007 0.000 0.850 77 Q CB -0.072 28.803 28.738 0.230 0.000 0.901 77 Q HN 0.328 nan 8.270 nan 0.000 0.429 78 E N -0.371 119.446 120.200 -0.639 0.000 2.085 78 E HA -0.198 4.154 4.350 0.003 0.000 0.194 78 E C 1.822 178.233 176.600 -0.315 0.000 0.994 78 E CA 1.192 57.089 56.400 -0.840 0.000 0.801 78 E CB -0.141 29.107 29.700 -0.752 0.000 0.743 78 E HN 0.460 nan 8.360 nan 0.000 0.453 79 L N 0.304 121.405 121.223 -0.204 0.000 2.056 79 L HA -0.158 4.184 4.340 0.003 0.000 0.207 79 L C 2.655 179.606 176.870 0.134 0.000 1.078 79 L CA 0.671 55.498 54.840 -0.021 0.000 0.749 79 L CB -0.348 41.681 42.059 -0.050 0.000 0.901 79 L HN 0.076 nan 8.230 nan 0.000 0.433 80 V N 0.016 119.945 119.914 0.026 0.000 2.287 80 V HA -0.323 3.798 4.120 0.003 0.000 0.248 80 V C 2.054 178.249 176.094 0.168 0.000 1.053 80 V CA 2.071 64.470 62.300 0.165 0.000 1.027 80 V CB -0.501 31.374 31.823 0.087 0.000 0.646 80 V HN 0.444 nan 8.190 nan 0.000 0.447 81 D N -1.050 119.403 120.400 0.087 0.000 2.149 81 D HA -0.079 4.563 4.640 0.003 0.000 0.201 81 D C 1.873 178.231 176.300 0.096 0.000 0.972 81 D CA 1.555 55.621 54.000 0.111 0.000 0.835 81 D CB -0.142 40.757 40.800 0.165 0.000 0.966 81 D HN 0.503 nan 8.370 nan 0.000 0.476 82 c N -0.562 118.075 118.600 0.062 0.000 3.188 82 c HA 0.247 4.819 4.570 0.003 0.000 0.315 82 c C 1.218 175.342 174.090 0.057 0.000 1.285 82 c CA -0.696 55.665 56.329 0.053 0.000 1.729 82 c CB -0.211 42.310 42.510 0.019 0.000 2.257 82 c HN 0.096 nan 8.230 nan 0.000 0.645 83 S N 2.070 117.823 115.700 0.088 0.000 2.498 83 S HA 0.189 4.661 4.470 0.003 0.000 0.314 83 S C 1.282 175.898 174.600 0.027 0.000 1.141 83 S CA -0.078 58.165 58.200 0.073 0.000 1.087 83 S CB 0.287 63.574 63.200 0.146 0.000 1.178 83 S HN 0.492 nan 8.310 nan 0.000 0.533 84 V N 3.938 123.860 119.914 0.013 0.000 2.809 84 V HA 0.058 4.179 4.120 0.003 0.000 0.256 84 V C 1.831 177.905 176.094 -0.033 0.000 1.080 84 V CA 1.134 63.433 62.300 -0.002 0.000 1.102 84 V CB -0.636 31.191 31.823 0.007 0.000 0.705 84 V HN 0.736 nan 8.190 nan 0.000 0.475 85 K N 0.779 121.150 120.400 -0.048 0.000 2.432 85 K HA 0.113 4.435 4.320 0.003 0.000 0.196 85 K C 0.468 176.981 176.600 -0.146 0.000 1.038 85 K CA 0.292 56.536 56.287 -0.071 0.000 0.986 85 K CB -0.032 32.437 32.500 -0.051 0.000 0.782 85 K HN 0.583 nan 8.250 nan 0.000 0.485 86 N N 0.283 118.837 118.700 -0.243 0.000 2.741 86 N HA 0.195 4.937 4.740 0.003 0.000 0.310 86 N C -0.382 174.962 175.510 -0.276 0.000 1.295 86 N CA -0.503 52.258 53.050 -0.483 0.000 0.893 86 N CB 0.875 38.655 38.487 -1.178 0.000 1.247 86 N HN -0.071 nan 8.380 nan 0.000 0.596 87 N N -0.002 118.535 118.700 -0.271 0.000 2.553 87 N HA 0.184 4.925 4.740 0.003 0.000 0.298 87 N C 0.905 176.539 175.510 0.206 0.000 1.596 87 N CA -0.059 52.978 53.050 -0.021 0.000 0.910 87 N CB 0.951 39.422 38.487 -0.026 0.000 1.336 87 N HN 0.806 nan 8.380 nan 0.000 0.497 88 G N 1.305 110.302 108.800 0.327 0.000 2.672 88 G HA2 -0.428 3.534 3.960 0.003 0.000 0.324 88 G HA3 -0.428 3.534 3.960 0.003 0.000 0.324 88 G C 1.192 176.386 174.900 0.489 0.000 1.286 88 G CA 0.772 46.157 45.100 0.474 0.000 1.004 88 G HN 0.411 nan 8.290 nan 0.000 0.548 89 c N -0.270 118.497 118.600 0.279 0.000 2.437 89 c HA 0.139 4.711 4.570 0.003 0.000 0.283 89 c C 2.340 176.418 174.090 -0.020 0.000 1.424 89 c CA 1.362 57.743 56.329 0.087 0.000 1.782 89 c CB -1.663 40.783 42.510 -0.107 0.000 1.833 89 c HN 0.473 nan 8.230 nan 0.000 0.532 90 Y N 1.146 121.525 120.300 0.131 0.000 2.511 90 Y HA 0.358 4.910 4.550 0.003 0.000 0.279 90 Y C 1.583 177.507 175.900 0.039 0.000 1.157 90 Y CA 0.852 58.991 58.100 0.065 0.000 1.300 90 Y CB -0.403 38.072 38.460 0.024 0.000 1.052 90 Y HN 0.403 nan 8.280 nan 0.000 0.529 91 G N -1.180 107.751 108.800 0.217 0.000 2.371 91 G HA2 0.383 4.345 3.960 0.003 0.000 0.663 91 G HA3 0.383 4.345 3.960 0.003 0.000 0.663 91 G C -0.394 174.186 174.900 -0.534 0.000 1.311 91 G CA -0.550 44.578 45.100 0.046 0.000 0.985 91 G HN 0.638 nan 8.290 nan 0.000 0.566 92 G N -1.987 106.279 108.800 -0.890 0.000 2.428 92 G HA2 0.720 4.682 3.960 0.003 0.000 0.305 92 G HA3 0.720 4.682 3.960 0.003 0.000 0.305 92 G C -1.956 172.381 174.900 -0.939 0.000 1.260 92 G CA -0.306 44.020 45.100 -1.290 0.000 0.853 92 G HN 1.251 nan 8.290 nan 0.000 0.480 93 Y N -0.996 119.056 120.300 -0.413 0.000 2.524 93 Y HA 0.484 5.036 4.550 0.003 0.000 0.347 93 Y C 1.355 177.133 175.900 -0.204 0.000 1.005 93 Y CA -0.873 57.105 58.100 -0.204 0.000 1.025 93 Y CB 2.360 40.703 38.460 -0.195 0.000 1.275 93 Y HN 0.378 nan 8.280 nan 0.000 0.460 94 I N 0.325 120.881 120.570 -0.024 0.000 2.202 94 I HA -0.248 3.924 4.170 0.003 0.000 0.242 94 I C 2.250 178.023 176.117 -0.574 0.000 1.091 94 I CA 2.096 63.226 61.300 -0.282 0.000 1.368 94 I CB -0.294 37.611 38.000 -0.158 0.000 1.058 94 I HN 0.848 nan 8.210 nan 0.000 0.410 95 T N -1.415 112.834 114.554 -0.508 0.000 2.821 95 T HA -0.103 4.248 4.350 0.003 0.000 0.267 95 T C 1.671 176.180 174.700 -0.319 0.000 1.046 95 T CA 1.437 63.187 62.100 -0.583 0.000 1.139 95 T CB -0.610 68.014 68.868 -0.407 0.000 0.871 95 T HN 0.190 nan 8.240 nan 0.000 0.454 96 N N 2.627 121.217 118.700 -0.184 0.000 2.061 96 N HA 0.012 4.754 4.740 0.003 0.000 0.193 96 N C 2.238 177.681 175.510 -0.113 0.000 1.030 96 N CA 1.675 54.660 53.050 -0.109 0.000 0.856 96 N CB -0.931 37.503 38.487 -0.089 0.000 1.023 96 N HN 0.619 nan 8.380 nan 0.000 0.424 97 A N 0.417 123.136 122.820 -0.169 0.000 1.865 97 A HA -0.145 4.176 4.320 0.003 0.000 0.217 97 A C 1.906 179.420 177.584 -0.116 0.000 1.191 97 A CA 1.374 53.355 52.037 -0.092 0.000 0.623 97 A CB -1.026 17.921 19.000 -0.088 0.000 0.826 97 A HN 0.214 nan 8.150 nan 0.000 0.444 98 F N 0.758 120.582 119.950 -0.210 0.000 2.134 98 F HA -0.135 4.393 4.527 0.003 0.000 0.299 98 F C 2.121 177.886 175.800 -0.058 0.000 1.097 98 F CA 1.236 59.089 58.000 -0.246 0.000 1.264 98 F CB -0.885 37.713 39.000 -0.670 0.000 1.001 98 F HN 0.222 nan 8.300 nan 0.000 0.479 99 D N 0.140 120.651 120.400 0.184 0.000 2.123 99 D HA -0.167 4.475 4.640 0.003 0.000 0.196 99 D C 1.827 178.261 176.300 0.224 0.000 0.992 99 D CA 1.523 55.724 54.000 0.335 0.000 0.833 99 D CB -0.414 40.534 40.800 0.247 0.000 0.954 99 D HN 0.225 nan 8.370 nan 0.000 0.455 100 D N -0.382 120.087 120.400 0.115 0.000 2.183 100 D HA -0.013 4.629 4.640 0.003 0.000 0.203 100 D C 2.190 178.521 176.300 0.052 0.000 0.969 100 D CA 0.306 54.353 54.000 0.078 0.000 0.842 100 D CB -0.134 40.697 40.800 0.052 0.000 0.957 100 D HN 0.243 nan 8.370 nan 0.000 0.484 101 M N -0.077 119.554 119.600 0.051 0.000 2.149 101 M HA -0.142 4.340 4.480 0.003 0.000 0.261 101 M C 2.099 178.386 176.300 -0.021 0.000 1.064 101 M CA 1.206 56.514 55.300 0.014 0.000 1.102 101 M CB -0.139 32.488 32.600 0.045 0.000 1.369 101 M HN 0.013 nan 8.290 nan 0.000 0.408 102 I N -0.242 120.308 120.570 -0.033 0.000 2.277 102 I HA -0.246 3.925 4.170 0.003 0.000 0.243 102 I C 1.887 177.950 176.117 -0.091 0.000 1.094 102 I CA 1.019 62.222 61.300 -0.161 0.000 1.393 102 I CB -0.464 37.231 38.000 -0.510 0.000 1.078 102 I HN 0.209 nan 8.210 nan 0.000 0.417 103 D N 0.862 121.275 120.400 0.023 0.000 2.144 103 D HA -0.094 4.547 4.640 0.003 0.000 0.200 103 D C 2.252 178.571 176.300 0.031 0.000 0.978 103 D CA 1.210 55.251 54.000 0.069 0.000 0.833 103 D CB -0.108 40.770 40.800 0.130 0.000 0.961 103 D HN 0.298 nan 8.370 nan 0.000 0.470 104 L N -0.422 120.812 121.223 0.017 0.000 2.465 104 L HA 0.060 4.402 4.340 0.003 0.000 0.224 104 L C 1.453 178.317 176.870 -0.010 0.000 1.145 104 L CA 0.685 55.529 54.840 0.007 0.000 0.834 104 L CB -0.117 41.942 42.059 0.000 0.000 0.944 104 L HN 0.145 nan 8.230 nan 0.000 0.451 105 G N -0.563 108.221 108.800 -0.027 0.000 2.131 105 G HA2 0.035 3.997 3.960 0.003 0.000 0.201 105 G HA3 0.035 3.997 3.960 0.003 0.000 0.201 105 G C 0.468 175.333 174.900 -0.058 0.000 1.000 105 G CA -0.124 44.952 45.100 -0.040 0.000 0.680 105 G HN 0.841 nan 8.290 nan 0.000 0.514 106 G N -1.608 107.153 108.800 -0.066 0.000 2.541 106 G HA2 0.237 4.198 3.960 0.003 0.000 0.686 106 G HA3 0.237 4.198 3.960 0.003 0.000 0.686 106 G C -0.293 174.544 174.900 -0.106 0.000 1.286 106 G CA -0.397 44.648 45.100 -0.092 0.000 0.894 106 G HN 1.086 nan 8.290 nan 0.000 0.575 107 L N -0.660 120.459 121.223 -0.174 0.000 2.439 107 L HA 0.569 4.910 4.340 0.003 0.000 0.259 107 L C 0.842 177.708 176.870 -0.007 0.000 1.129 107 L CA -0.805 53.918 54.840 -0.195 0.000 0.803 107 L CB 1.266 43.028 42.059 -0.496 0.000 1.161 107 L HN 0.762 nan 8.230 nan 0.000 0.462 108 c N 0.011 118.651 118.600 0.067 0.000 2.399 108 c HA 0.444 5.015 4.570 0.003 0.000 0.348 108 c C 0.630 174.932 174.090 0.353 0.000 1.183 108 c CA -0.960 55.507 56.329 0.229 0.000 2.023 108 c CB 1.313 43.930 42.510 0.179 0.000 2.361 108 c HN 0.869 nan 8.230 nan 0.000 0.521 109 S N 0.942 116.891 115.700 0.415 0.000 2.579 109 S HA 0.050 4.522 4.470 0.003 0.000 0.275 109 S C 0.798 175.507 174.600 0.182 0.000 1.345 109 S CA -0.006 58.364 58.200 0.283 0.000 1.031 109 S CB 0.547 63.887 63.200 0.234 0.000 0.892 109 S HN 0.865 nan 8.310 nan 0.000 0.529 110 Q N 0.916 120.769 119.800 0.089 0.000 2.112 110 Q HA -0.212 4.130 4.340 0.003 0.000 0.206 110 Q C 0.863 176.920 176.000 0.095 0.000 0.987 110 Q CA 2.263 58.107 55.803 0.069 0.000 0.858 110 Q CB -0.228 28.508 28.738 -0.004 0.000 0.905 110 Q HN 0.858 nan 8.270 nan 0.000 0.420 111 D N 0.044 120.489 120.400 0.074 0.000 2.224 111 D HA -0.098 4.544 4.640 0.003 0.000 0.205 111 D C 1.095 177.446 176.300 0.087 0.000 0.965 111 D CA 0.856 54.897 54.000 0.069 0.000 0.852 111 D CB -0.110 40.715 40.800 0.042 0.000 0.947 111 D HN 0.318 nan 8.370 nan 0.000 0.494 112 D N -1.022 119.453 120.400 0.124 0.000 2.234 112 D HA -0.086 4.556 4.640 0.003 0.000 0.205 112 D C 0.105 176.491 176.300 0.143 0.000 0.962 112 D CA 0.694 54.769 54.000 0.126 0.000 0.855 112 D CB 0.139 41.038 40.800 0.165 0.000 0.951 112 D HN 0.298 nan 8.370 nan 0.000 0.500 113 Y N 0.083 120.419 120.300 0.060 0.000 2.592 113 Y HA 0.264 4.816 4.550 0.003 0.000 0.354 113 Y C -2.535 173.402 175.900 0.062 0.000 1.063 113 Y CA -2.249 55.884 58.100 0.055 0.000 1.205 113 Y CB 1.500 39.994 38.460 0.056 0.000 1.106 113 Y HN -0.163 nan 8.280 nan 0.000 0.649 114 P HA -0.039 nan 4.420 nan 0.000 0.272 114 P C -1.124 176.327 177.300 0.251 0.000 1.230 114 P CA 0.081 63.299 63.100 0.197 0.000 0.788 114 P CB 0.661 32.430 31.700 0.115 0.000 0.949 115 Y N 1.956 122.318 120.300 0.103 0.000 2.402 115 Y HA 0.263 4.815 4.550 0.003 0.000 0.333 115 Y C 0.940 176.895 175.900 0.091 0.000 1.076 115 Y CA 0.007 58.168 58.100 0.102 0.000 1.299 115 Y CB 0.337 38.872 38.460 0.125 0.000 1.197 115 Y HN 0.134 nan 8.280 nan 0.000 0.517 116 V N 2.361 122.038 119.914 -0.397 0.000 3.166 116 V HA 0.222 4.343 4.120 0.003 0.000 0.332 116 V C 0.818 176.629 176.094 -0.472 0.000 1.434 116 V CA 0.207 62.320 62.300 -0.312 0.000 1.121 116 V CB -1.122 30.627 31.823 -0.123 0.000 1.062 116 V HN 1.072 nan 8.190 nan 0.000 0.489 117 S N 2.913 117.979 115.700 -1.057 0.000 4.150 117 S HA -0.458 4.014 4.470 0.003 0.000 0.541 117 S C 1.182 175.627 174.600 -0.257 0.000 1.860 117 S CA 2.415 60.203 58.200 -0.687 0.000 4.226 117 S CB -2.205 60.818 63.200 -0.296 0.000 0.445 117 S HN 1.399 nan 8.310 nan 0.000 0.470 118 N N 2.888 121.502 118.700 -0.143 0.000 2.461 118 N HA 0.218 4.959 4.740 0.003 0.000 0.188 118 N C 0.717 176.194 175.510 -0.054 0.000 1.134 118 N CA 0.547 53.550 53.050 -0.079 0.000 0.878 118 N CB -0.648 37.796 38.487 -0.072 0.000 0.972 118 N HN 0.761 nan 8.380 nan 0.000 0.456 119 L N 2.037 123.216 121.223 -0.073 0.000 2.500 119 L HA 0.203 4.545 4.340 0.003 0.000 0.272 119 L C -2.091 174.771 176.870 -0.014 0.000 1.149 119 L CA -1.170 53.645 54.840 -0.042 0.000 0.897 119 L CB 0.384 42.411 42.059 -0.053 0.000 1.178 119 L HN -0.024 nan 8.230 nan 0.000 0.473 120 P HA 0.112 nan 4.420 nan 0.000 0.268 120 P C -1.043 176.276 177.300 0.031 0.000 1.204 120 P CA 0.162 63.282 63.100 0.034 0.000 0.768 120 P CB 0.574 32.298 31.700 0.041 0.000 0.842 121 E N 1.309 121.539 120.200 0.051 0.000 2.304 121 E HA 0.276 4.628 4.350 0.003 0.000 0.277 121 E C -0.920 175.729 176.600 0.082 0.000 0.898 121 E CA -0.572 55.862 56.400 0.057 0.000 0.764 121 E CB 1.306 31.047 29.700 0.070 0.000 1.216 121 E HN 0.265 nan 8.360 nan 0.000 0.419 122 T N 1.700 116.293 114.554 0.065 0.000 2.898 122 T HA 0.045 4.397 4.350 0.003 0.000 0.301 122 T C 0.108 174.880 174.700 0.120 0.000 1.049 122 T CA -0.410 61.734 62.100 0.073 0.000 1.095 122 T CB 0.776 69.671 68.868 0.045 0.000 0.976 122 T HN 0.543 nan 8.240 nan 0.000 0.539 123 c N 4.008 122.682 118.600 0.125 0.000 2.651 123 c HA 0.346 4.918 4.570 0.003 0.000 0.410 123 c C 0.436 174.615 174.090 0.148 0.000 1.372 123 c CA -0.312 56.118 56.329 0.168 0.000 1.707 123 c CB -1.637 40.942 42.510 0.114 0.000 2.501 123 c HN 0.868 nan 8.230 nan 0.000 0.598 124 N N 4.967 123.792 118.700 0.208 0.000 2.640 124 N HA 0.267 5.008 4.740 0.003 0.000 0.262 124 N C 0.202 175.818 175.510 0.178 0.000 1.174 124 N CA -0.411 52.710 53.050 0.119 0.000 0.791 124 N CB 0.544 39.041 38.487 0.017 0.000 1.279 124 N HN 0.739 nan 8.380 nan 0.000 0.535 125 L N 1.711 123.033 121.223 0.164 0.000 2.551 125 L HA 0.064 4.405 4.340 0.003 0.000 0.228 125 L C 1.745 178.676 176.870 0.102 0.000 1.153 125 L CA 0.582 55.519 54.840 0.162 0.000 0.851 125 L CB 0.009 42.129 42.059 0.102 0.000 0.959 125 L HN 0.378 nan 8.230 nan 0.000 0.451 126 K N 0.235 120.673 120.400 0.064 0.000 2.280 126 K HA -0.136 4.186 4.320 0.003 0.000 0.202 126 K C 2.032 178.648 176.600 0.028 0.000 1.047 126 K CA 0.919 57.227 56.287 0.036 0.000 0.942 126 K CB -0.044 32.468 32.500 0.019 0.000 0.739 126 K HN 0.332 nan 8.250 nan 0.000 0.457 127 R N 0.079 120.591 120.500 0.021 0.000 2.189 127 R HA -0.000 4.342 4.340 0.003 0.000 0.223 127 R C 0.607 176.940 176.300 0.055 0.000 1.092 127 R CA 0.353 56.446 56.100 -0.013 0.000 0.989 127 R CB -0.233 29.973 30.300 -0.157 0.000 0.876 127 R HN 0.115 nan 8.270 nan 0.000 0.457 128 c N 1.092 119.761 118.600 0.114 0.000 2.514 128 c HA 0.174 4.745 4.570 0.003 0.000 0.392 128 c C 1.151 175.285 174.090 0.072 0.000 1.294 128 c CA -0.919 55.487 56.329 0.128 0.000 1.957 128 c CB 0.408 43.006 42.510 0.146 0.000 2.541 128 c HN 0.470 nan 8.230 nan 0.000 0.569 129 N N 0.819 119.561 118.700 0.070 0.000 2.335 129 N HA 0.017 4.759 4.740 0.003 0.000 0.197 129 N C 0.322 175.835 175.510 0.005 0.000 1.045 129 N CA 0.297 53.371 53.050 0.039 0.000 0.928 129 N CB 0.018 38.534 38.487 0.047 0.000 1.118 129 N HN 0.793 nan 8.380 nan 0.000 0.471 130 E N 0.863 121.062 120.200 -0.002 0.000 2.319 130 E HA 0.226 4.577 4.350 0.003 0.000 0.268 130 E C -0.863 175.545 176.600 -0.321 0.000 1.050 130 E CA -0.465 55.841 56.400 -0.156 0.000 0.878 130 E CB 0.606 30.228 29.700 -0.129 0.000 1.066 130 E HN 0.055 nan 8.360 nan 0.000 0.406 131 R N 2.889 123.083 120.500 -0.510 0.000 2.807 131 R HA 0.401 4.743 4.340 0.003 0.000 0.276 131 R C -1.180 174.698 176.300 -0.703 0.000 0.979 131 R CA -0.851 54.972 56.100 -0.462 0.000 0.928 131 R CB 1.066 31.249 30.300 -0.195 0.000 1.191 131 R HN 0.581 nan 8.270 nan 0.000 0.471 132 Y N 0.013 120.225 120.300 -0.146 0.000 2.333 132 Y HA 0.233 4.785 4.550 0.003 0.000 0.324 132 Y C 0.493 176.251 175.900 -0.238 0.000 1.033 132 Y CA -0.743 57.218 58.100 -0.232 0.000 1.224 132 Y CB 1.979 40.044 38.460 -0.659 0.000 1.120 132 Y HN 0.602 nan 8.280 nan 0.000 0.457 133 T N 1.386 115.974 114.554 0.056 0.000 2.927 133 T HA 0.852 5.203 4.350 0.003 0.000 0.281 133 T C -0.126 174.606 174.700 0.054 0.000 0.998 133 T CA -0.732 61.369 62.100 0.001 0.000 1.019 133 T CB 1.545 70.396 68.868 -0.028 0.000 1.061 133 T HN 0.590 nan 8.240 nan 0.000 0.518 134 I N -1.637 118.924 120.570 -0.014 0.000 2.910 134 I HA 0.614 4.786 4.170 0.003 0.000 0.310 134 I C 0.806 176.875 176.117 -0.079 0.000 1.043 134 I CA -1.324 59.956 61.300 -0.033 0.000 1.053 134 I CB 2.351 40.328 38.000 -0.039 0.000 1.242 134 I HN 0.716 nan 8.210 nan 0.000 0.452 135 K N 1.489 121.841 120.400 -0.081 0.000 2.214 135 K HA 0.205 4.527 4.320 0.003 0.000 0.201 135 K C 0.379 176.924 176.600 -0.091 0.000 1.049 135 K CA 1.058 57.293 56.287 -0.087 0.000 0.978 135 K CB 0.315 32.780 32.500 -0.058 0.000 0.842 135 K HN 0.954 nan 8.250 nan 0.000 0.474 136 S N -1.770 113.890 115.700 -0.067 0.000 2.724 136 S HA 0.386 4.858 4.470 0.003 0.000 0.278 136 S C -1.506 173.073 174.600 -0.035 0.000 1.190 136 S CA -1.021 57.146 58.200 -0.055 0.000 0.860 136 S CB 0.728 63.879 63.200 -0.082 0.000 1.206 136 S HN 0.242 nan 8.310 nan 0.000 0.507 137 Y N -1.826 118.401 120.300 -0.121 0.000 2.625 137 Y HA 0.896 5.447 4.550 0.003 0.000 0.338 137 Y C -1.249 174.654 175.900 0.005 0.000 1.123 137 Y CA -1.375 56.610 58.100 -0.192 0.000 1.046 137 Y CB 1.176 39.375 38.460 -0.436 0.000 1.299 137 Y HN 0.850 nan 8.280 nan 0.000 0.464 138 V N 1.540 121.572 119.914 0.198 0.000 2.760 138 V HA 0.588 4.710 4.120 0.003 0.000 0.309 138 V C -0.737 175.558 176.094 0.335 0.000 1.077 138 V CA -0.504 61.914 62.300 0.198 0.000 0.910 138 V CB 1.982 33.867 31.823 0.103 0.000 1.008 138 V HN 1.052 nan 8.190 nan 0.000 0.424 139 S N 6.936 122.800 115.700 0.273 0.000 2.528 139 S HA 0.500 4.972 4.470 0.003 0.000 0.277 139 S C -0.358 174.192 174.600 -0.084 0.000 1.297 139 S CA -0.634 57.527 58.200 -0.065 0.000 1.052 139 S CB 0.139 63.312 63.200 -0.047 0.000 0.917 139 S HN 0.539 nan 8.310 nan 0.000 0.492 140 I N 6.865 127.320 120.570 -0.192 0.000 2.304 140 I HA 0.363 4.534 4.170 0.003 0.000 0.291 140 I C -2.154 173.875 176.117 -0.146 0.000 1.018 140 I CA -3.008 58.176 61.300 -0.193 0.000 1.260 140 I CB 0.372 38.328 38.000 -0.074 0.000 1.390 140 I HN 0.416 nan 8.210 nan 0.000 0.475 141 P HA 0.097 nan 4.420 nan 0.000 0.269 141 P C 0.453 177.594 177.300 -0.264 0.000 1.209 141 P CA -0.093 62.855 63.100 -0.253 0.000 0.776 141 P CB 0.937 32.451 31.700 -0.311 0.000 0.876 142 D N 1.043 121.238 120.400 -0.342 0.000 2.263 142 D HA -0.143 4.499 4.640 0.003 0.000 0.208 142 D C 0.913 176.782 176.300 -0.718 0.000 0.971 142 D CA 1.228 54.831 54.000 -0.661 0.000 0.867 142 D CB -0.234 40.307 40.800 -0.432 0.000 0.929 142 D HN 0.552 nan 8.370 nan 0.000 0.492 143 D N -0.190 119.906 120.400 -0.507 0.000 2.328 143 D HA -0.051 4.590 4.640 0.003 0.000 0.221 143 D C 0.784 177.008 176.300 -0.126 0.000 1.072 143 D CA 0.154 53.873 54.000 -0.468 0.000 0.850 143 D CB 0.192 40.602 40.800 -0.651 0.000 0.922 143 D HN -0.026 nan 8.370 nan 0.000 0.516 144 K N -0.115 120.192 120.400 -0.156 0.000 2.564 144 K HA 0.142 4.463 4.320 0.003 0.000 0.201 144 K C 0.685 177.396 176.600 0.185 0.000 1.086 144 K CA -0.480 55.807 56.287 -0.001 0.000 1.062 144 K CB 0.013 32.388 32.500 -0.209 0.000 0.849 144 K HN -0.013 nan 8.250 nan 0.000 0.529 145 F N 2.056 122.007 119.950 0.003 0.000 2.134 145 F HA -0.034 4.495 4.527 0.003 0.000 0.299 145 F C 1.959 177.820 175.800 0.100 0.000 1.097 145 F CA 0.955 58.959 58.000 0.006 0.000 1.264 145 F CB -0.341 38.599 39.000 -0.100 0.000 1.001 145 F HN -0.001 nan 8.300 nan 0.000 0.479 146 K N 0.086 120.635 120.400 0.249 0.000 2.057 146 K HA -0.201 4.121 4.320 0.003 0.000 0.206 146 K C 2.022 178.697 176.600 0.125 0.000 1.050 146 K CA 1.431 57.707 56.287 -0.018 0.000 0.935 146 K CB -0.322 31.886 32.500 -0.487 0.000 0.715 146 K HN 0.288 nan 8.250 nan 0.000 0.439 147 E N 0.928 121.234 120.200 0.177 0.000 2.051 147 E HA -0.201 4.150 4.350 0.003 0.000 0.192 147 E C 1.963 178.784 176.600 0.369 0.000 0.991 147 E CA 1.126 57.706 56.400 0.299 0.000 0.799 147 E CB -0.037 29.868 29.700 0.341 0.000 0.748 147 E HN 0.293 nan 8.360 nan 0.000 0.449 148 A N 0.998 124.035 122.820 0.363 0.000 1.902 148 A HA -0.147 4.175 4.320 0.003 0.000 0.217 148 A C 2.119 179.875 177.584 0.286 0.000 1.181 148 A CA 0.975 53.224 52.037 0.353 0.000 0.623 148 A CB -0.546 18.642 19.000 0.312 0.000 0.818 148 A HN 0.321 nan 8.150 nan 0.000 0.443 149 L N -0.372 121.033 121.223 0.303 0.000 2.012 149 L HA -0.126 4.215 4.340 0.003 0.000 0.210 149 L C 2.522 179.652 176.870 0.433 0.000 1.073 149 L CA 2.232 57.323 54.840 0.419 0.000 0.748 149 L CB -1.136 41.240 42.059 0.527 0.000 0.891 149 L HN 0.485 nan 8.230 nan 0.000 0.431 150 R N -1.371 119.179 120.500 0.083 0.000 2.092 150 R HA -0.150 4.192 4.340 0.003 0.000 0.231 150 R C 1.903 177.963 176.300 -0.401 0.000 1.119 150 R CA 1.677 57.479 56.100 -0.497 0.000 0.970 150 R CB -0.335 29.417 30.300 -0.913 0.000 0.864 150 R HN 0.446 nan 8.270 nan 0.000 0.440 151 Y N -2.181 118.229 120.300 0.184 0.000 2.483 151 Y HA 0.201 4.752 4.550 0.003 0.000 0.258 151 Y C 1.188 177.226 175.900 0.231 0.000 1.083 151 Y CA -0.400 57.816 58.100 0.194 0.000 1.283 151 Y CB 0.493 39.034 38.460 0.135 0.000 1.178 151 Y HN -0.065 nan 8.280 nan 0.000 0.515 152 L N -1.084 120.305 121.223 0.278 0.000 2.347 152 L HA 0.497 4.839 4.340 0.003 0.000 0.196 152 L C 1.097 178.002 176.870 0.057 0.000 1.072 152 L CA 1.363 56.231 54.840 0.047 0.000 0.817 152 L CB -0.490 41.539 42.059 -0.050 0.000 1.029 152 L HN 0.231 nan 8.230 nan 0.000 0.478 153 G N -1.905 106.982 108.800 0.145 0.000 2.331 153 G HA2 0.004 3.966 3.960 0.003 0.000 0.402 153 G HA3 0.004 3.966 3.960 0.003 0.000 0.402 153 G C -2.929 171.967 174.900 -0.008 0.000 1.275 153 G CA -1.031 44.026 45.100 -0.071 0.000 1.003 153 G HN -0.133 nan 8.290 nan 0.000 0.500 154 P HA 0.378 nan 4.420 nan 0.000 0.265 154 P C -0.157 177.143 177.300 0.001 0.000 1.187 154 P CA 0.236 63.331 63.100 -0.008 0.000 0.766 154 P CB 0.338 32.007 31.700 -0.051 0.000 0.820 155 I N 1.116 121.682 120.570 -0.007 0.000 2.378 155 I HA 0.217 4.389 4.170 0.003 0.000 0.291 155 I C 0.578 176.669 176.117 -0.044 0.000 0.992 155 I CA -0.730 60.539 61.300 -0.053 0.000 1.154 155 I CB 1.700 39.568 38.000 -0.219 0.000 1.315 155 I HN 0.215 nan 8.210 nan 0.000 0.448 156 S N 7.800 123.529 115.700 0.049 0.000 2.455 156 S HA 0.549 5.021 4.470 0.003 0.000 0.278 156 S C -0.423 174.184 174.600 0.012 0.000 1.216 156 S CA -0.444 57.788 58.200 0.053 0.000 1.055 156 S CB -0.262 63.034 63.200 0.161 0.000 0.939 156 S HN 0.490 nan 8.310 nan 0.000 0.494 157 I N 2.127 122.653 120.570 -0.073 0.000 2.828 157 I HA 0.690 4.862 4.170 0.003 0.000 0.302 157 I C 0.002 176.065 176.117 -0.089 0.000 1.101 157 I CA -1.016 60.222 61.300 -0.103 0.000 1.031 157 I CB 2.202 40.071 38.000 -0.219 0.000 1.231 157 I HN 0.533 nan 8.210 nan 0.000 0.427 158 S N 4.807 120.482 115.700 -0.041 0.000 2.603 158 S HA 0.760 5.232 4.470 0.003 0.000 0.268 158 S C -0.441 174.107 174.600 -0.087 0.000 1.317 158 S CA -0.492 57.680 58.200 -0.046 0.000 1.012 158 S CB 1.528 64.745 63.200 0.027 0.000 0.926 158 S HN 0.812 nan 8.310 nan 0.000 0.539 159 I N -0.082 120.420 120.570 -0.112 0.000 2.841 159 I HA 0.582 4.753 4.170 0.003 0.000 0.298 159 I C -1.164 174.879 176.117 -0.123 0.000 1.304 159 I CA -1.028 60.181 61.300 -0.152 0.000 1.019 159 I CB 1.892 39.724 38.000 -0.281 0.000 1.282 159 I HN 0.906 nan 8.210 nan 0.000 0.432 160 A N 6.186 128.929 122.820 -0.128 0.000 2.621 160 A HA 0.783 5.105 4.320 0.003 0.000 0.329 160 A C -0.137 177.335 177.584 -0.187 0.000 1.458 160 A CA -0.203 51.777 52.037 -0.095 0.000 1.052 160 A CB -0.112 18.866 19.000 -0.036 0.000 1.142 160 A HN 0.777 nan 8.150 nan 0.000 0.523 161 A N 2.629 125.317 122.820 -0.219 0.000 2.301 161 A HA 0.656 4.978 4.320 0.003 0.000 0.298 161 A C 0.817 178.377 177.584 -0.040 0.000 1.185 161 A CA 0.127 51.974 52.037 -0.316 0.000 0.830 161 A CB 0.204 19.055 19.000 -0.248 0.000 1.112 161 A HN 1.325 nan 8.150 nan 0.000 0.508 162 S N 1.290 117.033 115.700 0.071 0.000 2.719 162 S HA 0.412 4.884 4.470 0.003 0.000 0.285 162 S C 0.708 175.361 174.600 0.088 0.000 1.137 162 S CA 0.093 58.353 58.200 0.100 0.000 1.012 162 S CB 0.738 64.028 63.200 0.150 0.000 1.134 162 S HN 0.720 nan 8.310 nan 0.000 0.544 163 D N 0.495 120.887 120.400 -0.014 0.000 2.117 163 D HA -0.166 4.476 4.640 0.003 0.000 0.197 163 D C 0.991 177.153 176.300 -0.230 0.000 0.987 163 D CA 1.351 55.200 54.000 -0.252 0.000 0.829 163 D CB -1.005 39.710 40.800 -0.143 0.000 0.961 163 D HN 0.490 nan 8.370 nan 0.000 0.460 164 D N -0.207 120.258 120.400 0.108 0.000 2.149 164 D HA -0.192 4.450 4.640 0.003 0.000 0.194 164 D C 1.739 178.320 176.300 0.469 0.000 1.001 164 D CA 0.746 54.921 54.000 0.291 0.000 0.849 164 D CB -0.664 40.317 40.800 0.302 0.000 0.939 164 D HN 0.289 nan 8.370 nan 0.000 0.449 165 F N 1.296 121.442 119.950 0.327 0.000 2.146 165 F HA -0.085 4.444 4.527 0.003 0.000 0.298 165 F C 2.299 178.474 175.800 0.626 0.000 1.096 165 F CA 1.387 59.626 58.000 0.399 0.000 1.275 165 F CB -0.159 38.989 39.000 0.247 0.000 1.008 165 F HN -0.062 nan 8.300 nan 0.000 0.480 166 A N -0.058 123.059 122.820 0.494 0.000 1.908 166 A HA -0.221 4.101 4.320 0.003 0.000 0.218 166 A C 1.938 179.774 177.584 0.419 0.000 1.181 166 A CA 1.780 53.951 52.037 0.224 0.000 0.627 166 A CB -1.530 17.183 19.000 -0.479 0.000 0.818 166 A HN 0.528 nan 8.150 nan 0.000 0.445 167 F N -2.772 117.415 119.950 0.394 0.000 2.693 167 F HA 0.187 4.716 4.527 0.003 0.000 0.303 167 F C 0.609 176.524 175.800 0.192 0.000 1.097 167 F CA -0.784 57.364 58.000 0.247 0.000 1.330 167 F CB -0.072 39.026 39.000 0.163 0.000 1.067 167 F HN 0.268 nan 8.300 nan 0.000 0.565 168 Y N 2.683 123.103 120.300 0.200 0.000 2.569 168 Y HA 0.119 4.670 4.550 0.003 0.000 0.332 168 Y C 0.894 176.524 175.900 -0.451 0.000 1.120 168 Y CA -0.203 57.815 58.100 -0.136 0.000 1.416 168 Y CB 0.323 38.577 38.460 -0.345 0.000 1.210 168 Y HN -0.065 nan 8.280 nan 0.000 0.528 169 R N 4.659 124.668 120.500 -0.818 0.000 2.629 169 R HA 0.333 4.675 4.340 0.003 0.000 0.386 169 R C -0.029 175.762 176.300 -0.849 0.000 1.071 169 R CA 0.239 55.907 56.100 -0.720 0.000 1.104 169 R CB 0.289 30.398 30.300 -0.319 0.000 1.370 169 R HN 0.996 nan 8.270 nan 0.000 0.574 170 G N -0.648 107.211 108.800 -1.567 0.000 2.497 170 G HA2 0.275 4.237 3.960 0.003 0.000 0.686 170 G HA3 0.275 4.237 3.960 0.003 0.000 0.686 170 G C -0.099 174.566 174.900 -0.392 0.000 1.288 170 G CA -0.153 44.417 45.100 -0.884 0.000 0.899 170 G HN 0.553 nan 8.290 nan 0.000 0.608 171 G N -1.309 107.451 108.800 -0.067 0.000 2.757 171 G HA2 0.349 4.310 3.960 0.003 0.000 0.638 171 G HA3 0.349 4.310 3.960 0.003 0.000 0.638 171 G C -0.057 175.002 174.900 0.265 0.000 1.344 171 G CA 0.167 45.321 45.100 0.090 0.000 0.855 171 G HN 2.153 nan 8.290 nan 0.000 0.537 172 F N 1.131 121.121 119.950 0.067 0.000 2.557 172 F HA 0.493 5.021 4.527 0.003 0.000 0.384 172 F C 0.758 176.642 175.800 0.140 0.000 1.057 172 F CA -0.256 57.764 58.000 0.033 0.000 1.169 172 F CB 0.106 39.045 39.000 -0.102 0.000 1.070 172 F HN 0.576 nan 8.300 nan 0.000 0.554 173 Y N 7.033 127.087 120.300 -0.410 0.000 2.436 173 Y HA 0.152 4.704 4.550 0.003 0.000 0.336 173 Y C 0.374 176.152 175.900 -0.204 0.000 1.049 173 Y CA -0.339 57.608 58.100 -0.255 0.000 1.294 173 Y CB 0.398 38.616 38.460 -0.404 0.000 1.179 173 Y HN 0.693 nan 8.280 nan 0.000 0.520 174 D N 3.087 123.182 120.400 -0.509 0.000 2.673 174 D HA 0.210 4.852 4.640 0.003 0.000 0.278 174 D C 0.388 176.381 176.300 -0.511 0.000 1.393 174 D CA -0.244 53.531 54.000 -0.375 0.000 0.805 174 D CB -0.188 40.607 40.800 -0.009 0.000 1.110 174 D HN 0.611 nan 8.370 nan 0.000 0.476 175 G N -0.154 107.983 108.800 -1.104 0.000 2.580 175 G HA2 0.372 4.334 3.960 0.003 0.000 0.278 175 G HA3 0.372 4.334 3.960 0.003 0.000 0.278 175 G C -0.041 174.753 174.900 -0.176 0.000 1.212 175 G CA -0.625 44.186 45.100 -0.481 0.000 0.939 175 G HN 0.113 nan 8.290 nan 0.000 0.513 176 E N -1.594 118.633 120.200 0.045 0.000 2.409 176 E HA 0.250 4.602 4.350 0.003 0.000 0.257 176 E C -0.312 176.415 176.600 0.211 0.000 1.150 176 E CA -0.093 56.373 56.400 0.109 0.000 0.942 176 E CB 0.804 30.560 29.700 0.094 0.000 0.979 176 E HN 0.298 nan 8.360 nan 0.000 0.447 177 c N 1.045 119.740 118.600 0.158 0.000 2.399 177 c HA 0.562 5.134 4.570 0.003 0.000 0.348 177 c C 0.900 175.039 174.090 0.081 0.000 1.183 177 c CA -0.624 55.787 56.329 0.136 0.000 2.023 177 c CB 0.950 43.527 42.510 0.111 0.000 2.361 177 c HN 0.823 nan 8.230 nan 0.000 0.521 178 G N 0.501 109.325 108.800 0.039 0.000 2.634 178 G HA2 0.441 4.403 3.960 0.003 0.000 0.255 178 G HA3 0.441 4.403 3.960 0.003 0.000 0.255 178 G C 0.845 175.761 174.900 0.026 0.000 1.205 178 G CA 0.414 45.529 45.100 0.025 0.000 0.884 178 G HN 1.085 nan 8.290 nan 0.000 0.549 179 A N 0.503 123.339 122.820 0.026 0.000 1.841 179 A HA 0.479 4.801 4.320 0.003 0.000 0.214 179 A C 1.572 179.170 177.584 0.023 0.000 1.195 179 A CA 2.088 54.140 52.037 0.026 0.000 0.611 179 A CB -0.570 18.446 19.000 0.026 0.000 0.835 179 A HN 1.736 nan 8.150 nan 0.000 0.443 180 A N -1.267 121.565 122.820 0.020 0.000 2.413 180 A HA 0.670 4.992 4.320 0.003 0.000 0.307 180 A C -2.985 174.610 177.584 0.018 0.000 1.087 180 A CA -1.912 50.139 52.037 0.023 0.000 0.750 180 A CB 0.482 19.499 19.000 0.029 0.000 1.296 180 A HN 0.099 nan 8.150 nan 0.000 0.423 181 P HA 0.090 nan 4.420 nan 0.000 0.261 181 P C -0.273 177.047 177.300 0.034 0.000 1.183 181 P CA 0.603 63.715 63.100 0.021 0.000 0.761 181 P CB 0.368 32.089 31.700 0.035 0.000 0.785 182 N N 0.687 119.410 118.700 0.038 0.000 2.116 182 N HA 0.088 4.829 4.740 0.003 0.000 0.230 182 N C -0.534 175.051 175.510 0.124 0.000 1.326 182 N CA -0.057 53.026 53.050 0.056 0.000 0.867 182 N CB 0.005 38.513 38.487 0.035 0.000 1.174 182 N HN 0.370 nan 8.380 nan 0.000 0.506 183 H N 0.150 119.202 119.070 -0.030 0.000 3.014 183 H HA 0.794 5.352 4.556 0.003 0.000 0.337 183 H C -1.930 173.364 175.328 -0.056 0.000 1.320 183 H CA -0.567 55.460 56.048 -0.035 0.000 1.128 183 H CB 1.677 31.388 29.762 -0.085 0.000 1.862 183 H HN 0.215 nan 8.280 nan 0.000 0.536 184 A N 2.339 124.955 122.820 -0.340 0.000 2.398 184 A HA 0.721 5.043 4.320 0.003 0.000 0.301 184 A C -0.942 176.293 177.584 -0.582 0.000 1.041 184 A CA 0.116 51.962 52.037 -0.317 0.000 0.711 184 A CB 0.631 19.593 19.000 -0.062 0.000 1.240 184 A HN 1.002 nan 8.150 nan 0.000 0.420 185 V N -0.379 119.271 119.914 -0.440 0.000 3.084 185 V HA 0.816 4.938 4.120 0.003 0.000 0.311 185 V C -0.749 175.226 176.094 -0.198 0.000 1.311 185 V CA -1.031 61.036 62.300 -0.388 0.000 1.062 185 V CB 1.489 33.059 31.823 -0.423 0.000 1.113 185 V HN 0.725 nan 8.190 nan 0.000 0.468 186 I N 1.064 121.552 120.570 -0.136 0.000 2.466 186 I HA 0.433 4.605 4.170 0.003 0.000 0.289 186 I C -1.280 174.833 176.117 -0.008 0.000 1.026 186 I CA -0.733 60.532 61.300 -0.058 0.000 1.078 186 I CB 1.868 39.860 38.000 -0.014 0.000 1.249 186 I HN 0.372 nan 8.210 nan 0.000 0.429 187 L N 6.905 128.110 121.223 -0.030 0.000 2.315 187 L HA 0.171 4.513 4.340 0.003 0.000 0.283 187 L C 0.856 177.816 176.870 0.149 0.000 1.089 187 L CA 0.348 55.206 54.840 0.030 0.000 0.833 187 L CB 1.308 43.286 42.059 -0.135 0.000 1.170 187 L HN 0.571 nan 8.230 nan 0.000 0.442 188 V N 1.036 121.102 119.914 0.253 0.000 3.528 188 V HA 0.834 4.955 4.120 0.003 0.000 0.294 188 V C 0.596 176.934 176.094 0.407 0.000 1.404 188 V CA 0.599 63.099 62.300 0.333 0.000 1.065 188 V CB 0.048 32.065 31.823 0.323 0.000 0.904 188 V HN 0.774 nan 8.190 nan 0.000 0.435 189 G N 0.034 109.058 108.800 0.374 0.000 2.317 189 G HA2 0.509 4.470 3.960 0.003 0.000 0.293 189 G HA3 0.509 4.470 3.960 0.003 0.000 0.293 189 G C -1.691 173.443 174.900 0.390 0.000 1.287 189 G CA -0.165 45.106 45.100 0.285 0.000 0.850 189 G HN 0.950 nan 8.290 nan 0.000 0.515 190 Y N -2.068 118.320 120.300 0.148 0.000 2.625 190 Y HA 0.902 5.454 4.550 0.004 0.000 0.338 190 Y C 0.237 175.980 175.900 -0.262 0.000 1.123 190 Y CA -0.789 57.281 58.100 -0.050 0.000 1.046 190 Y CB 1.464 39.861 38.460 -0.103 0.000 1.299 190 Y HN 1.450 nan 8.280 nan 0.000 0.464 191 G N 1.204 109.652 108.800 -0.586 0.000 2.721 191 G HA2 0.603 4.565 3.960 0.003 0.000 0.296 191 G HA3 0.603 4.565 3.960 0.003 0.000 0.296 191 G C -2.161 172.228 174.900 -0.851 0.000 1.383 191 G CA -1.147 43.507 45.100 -0.744 0.000 0.788 191 G HN 0.780 nan 8.290 nan 0.000 0.500 192 M N 0.788 120.143 119.600 -0.409 0.000 2.322 192 M HA 0.480 4.962 4.480 0.003 0.000 0.286 192 M C -1.675 174.669 176.300 0.074 0.000 1.111 192 M CA -0.689 54.472 55.300 -0.231 0.000 0.941 192 M CB 2.269 34.656 32.600 -0.355 0.000 1.671 192 M HN 0.769 nan 8.290 nan 0.000 0.470 193 K N 1.909 122.461 120.400 0.252 0.000 2.443 193 K HA 0.639 4.961 4.320 0.003 0.000 0.251 193 K C -1.667 175.021 176.600 0.147 0.000 0.972 193 K CA -0.862 55.551 56.287 0.211 0.000 0.833 193 K CB 2.173 34.839 32.500 0.277 0.000 1.317 193 K HN 0.471 nan 8.250 nan 0.000 0.441 194 D N 1.248 121.700 120.400 0.086 0.000 2.277 194 D HA 0.357 4.999 4.640 0.003 0.000 0.249 194 D C -0.887 175.454 176.300 0.068 0.000 1.134 194 D CA -0.122 53.918 54.000 0.067 0.000 0.863 194 D CB 0.726 41.552 40.800 0.043 0.000 1.143 194 D HN 0.342 nan 8.370 nan 0.000 0.458 195 I N 2.857 123.465 120.570 0.064 0.000 2.498 195 I HA 0.186 4.358 4.170 0.003 0.000 0.290 195 I C -0.892 175.249 176.117 0.040 0.000 1.032 195 I CA -1.210 60.093 61.300 0.004 0.000 1.073 195 I CB 1.498 39.426 38.000 -0.119 0.000 1.251 195 I HN 0.321 nan 8.210 nan 0.000 0.426 196 Y N 6.494 126.738 120.300 -0.093 0.000 2.442 196 Y HA 0.093 4.645 4.550 0.003 0.000 0.330 196 Y C 0.407 176.249 175.900 -0.096 0.000 1.129 196 Y CA 0.033 58.087 58.100 -0.076 0.000 1.365 196 Y CB 0.418 38.835 38.460 -0.072 0.000 1.233 196 Y HN 0.493 nan 8.280 nan 0.000 0.529 197 N N 5.357 123.734 118.700 -0.538 0.000 2.419 197 N HA 0.008 4.750 4.740 0.003 0.000 0.264 197 N C 0.855 176.001 175.510 -0.607 0.000 1.031 197 N CA 0.064 52.855 53.050 -0.433 0.000 0.951 197 N CB 0.847 39.173 38.487 -0.269 0.000 1.101 197 N HN 0.972 nan 8.380 nan 0.000 0.488 198 E N 2.066 122.064 120.200 -0.337 0.000 2.169 198 E HA -0.285 4.067 4.350 0.003 0.000 0.202 198 E C -0.125 176.371 176.600 -0.174 0.000 1.016 198 E CA 1.777 58.053 56.400 -0.206 0.000 0.817 198 E CB 0.325 29.970 29.700 -0.092 0.000 0.736 198 E HN 0.742 nan 8.360 nan 0.000 0.462 199 D N -3.568 116.720 120.400 -0.186 0.000 1.606 199 D HA -0.134 4.508 4.640 0.003 0.000 0.265 199 D C 1.167 177.390 176.300 -0.130 0.000 0.669 199 D CA 1.702 55.619 54.000 -0.138 0.000 0.529 199 D CB -1.125 39.597 40.800 -0.130 0.000 3.203 199 D HN 0.213 nan 8.370 nan 0.000 0.291 200 T N -0.363 114.087 114.554 -0.173 0.000 3.113 200 T HA 0.391 4.743 4.350 0.003 0.000 0.256 200 T C 1.607 176.220 174.700 -0.144 0.000 1.131 200 T CA 1.674 63.698 62.100 -0.127 0.000 1.074 200 T CB 0.181 68.989 68.868 -0.099 0.000 0.944 200 T HN 0.947 nan 8.240 nan 0.000 0.516 201 G N 1.344 109.983 108.800 -0.270 0.000 2.179 201 G HA2 -0.275 3.687 3.960 0.003 0.000 0.257 201 G HA3 -0.275 3.687 3.960 0.003 0.000 0.257 201 G C 0.039 174.917 174.900 -0.036 0.000 1.010 201 G CA 0.221 45.223 45.100 -0.163 0.000 0.736 201 G HN 0.716 nan 8.290 nan 0.000 0.513 202 R N -1.007 119.373 120.500 -0.199 0.000 2.750 202 R HA 0.581 4.923 4.340 0.003 0.000 0.281 202 R C 0.445 176.748 176.300 0.005 0.000 0.972 202 R CA -1.187 54.914 56.100 0.002 0.000 0.912 202 R CB 0.728 31.021 30.300 -0.012 0.000 1.187 202 R HN 0.148 nan 8.270 nan 0.000 0.464 203 M N 2.025 121.722 119.600 0.161 0.000 2.238 203 M HA 0.155 4.637 4.480 0.003 0.000 0.347 203 M C -0.243 176.092 176.300 0.058 0.000 1.173 203 M CA 0.931 56.314 55.300 0.139 0.000 1.147 203 M CB 0.504 33.181 32.600 0.130 0.000 1.547 203 M HN 0.482 nan 8.290 nan 0.000 0.455 204 E N 1.489 121.718 120.200 0.049 0.000 2.248 204 E HA 0.331 4.682 4.350 0.003 0.000 0.267 204 E C -0.998 175.650 176.600 0.080 0.000 0.877 204 E CA -0.869 55.566 56.400 0.060 0.000 0.759 204 E CB 2.287 32.024 29.700 0.063 0.000 1.182 204 E HN 0.415 nan 8.360 nan 0.000 0.418 205 K N 1.821 122.254 120.400 0.054 0.000 2.412 205 K HA 0.124 4.446 4.320 0.003 0.000 0.281 205 K C -0.770 175.855 176.600 0.041 0.000 1.027 205 K CA 0.239 56.499 56.287 -0.046 0.000 0.989 205 K CB 0.393 32.778 32.500 -0.192 0.000 0.935 205 K HN 0.318 nan 8.250 nan 0.000 0.475 206 F N 4.689 124.566 119.950 -0.121 0.000 2.382 206 F HA 0.280 4.809 4.527 0.003 0.000 0.361 206 F C -1.227 174.583 175.800 0.017 0.000 1.109 206 F CA -0.845 57.195 58.000 0.067 0.000 1.031 206 F CB 0.504 39.631 39.000 0.212 0.000 1.234 206 F HN 0.385 nan 8.300 nan 0.000 0.445 207 Y N 5.862 125.960 120.300 -0.335 0.000 2.334 207 Y HA 0.502 5.054 4.550 0.003 0.000 0.328 207 Y C -0.651 174.908 175.900 -0.568 0.000 1.130 207 Y CA -0.545 57.320 58.100 -0.391 0.000 1.163 207 Y CB 1.076 39.347 38.460 -0.315 0.000 1.207 207 Y HN 0.560 nan 8.280 nan 0.000 0.471 208 Y N -0.988 119.135 120.300 -0.295 0.000 2.581 208 Y HA 0.607 5.158 4.550 0.002 0.000 0.337 208 Y C -2.022 173.789 175.900 -0.149 0.000 1.108 208 Y CA -2.428 55.510 58.100 -0.271 0.000 1.033 208 Y CB 0.593 38.955 38.460 -0.164 0.000 1.318 208 Y HN 0.523 nan 8.280 nan 0.000 0.459 209 Y N 2.126 122.593 120.300 0.279 0.000 2.335 209 Y HA 0.652 5.204 4.550 0.003 0.000 0.323 209 Y C -0.003 176.122 175.900 0.376 0.000 1.224 209 Y CA -0.926 57.350 58.100 0.294 0.000 1.241 209 Y CB 1.480 40.081 38.460 0.235 0.000 1.235 209 Y HN 0.503 nan 8.280 nan 0.000 0.492 210 I N 3.825 124.708 120.570 0.522 0.000 2.355 210 I HA 0.273 4.445 4.170 0.003 0.000 0.288 210 I C -1.133 175.199 176.117 0.358 0.000 0.999 210 I CA -0.438 61.108 61.300 0.410 0.000 1.163 210 I CB 0.969 39.168 38.000 0.333 0.000 1.316 210 I HN 0.329 nan 8.210 nan 0.000 0.454 211 I N 6.702 127.471 120.570 0.331 0.000 2.354 211 I HA 0.251 4.423 4.170 0.003 0.000 0.292 211 I C 0.195 176.465 176.117 0.255 0.000 0.989 211 I CA -0.374 61.068 61.300 0.237 0.000 1.188 211 I CB 1.429 39.535 38.000 0.175 0.000 1.342 211 I HN 0.431 nan 8.210 nan 0.000 0.457 212 K N 5.221 125.697 120.400 0.126 0.000 2.285 212 K HA 0.269 4.591 4.320 0.003 0.000 0.286 212 K C -0.361 176.081 176.600 -0.263 0.000 1.072 212 K CA -0.366 55.807 56.287 -0.190 0.000 0.913 212 K CB 0.460 32.918 32.500 -0.070 0.000 1.067 212 K HN 0.530 nan 8.250 nan 0.000 0.479 213 N N 0.733 119.207 118.700 -0.376 0.000 2.478 213 N HA 0.195 4.937 4.740 0.003 0.000 0.275 213 N C -0.594 174.616 175.510 -0.500 0.000 1.221 213 N CA -0.461 52.250 53.050 -0.566 0.000 0.979 213 N CB 1.430 39.323 38.487 -0.989 0.000 1.202 213 N HN 0.523 nan 8.380 nan 0.000 0.564 214 S N -0.415 114.914 115.700 -0.617 0.000 2.751 214 S HA 0.275 4.746 4.470 0.003 0.000 0.247 214 S C -0.526 173.884 174.600 -0.316 0.000 1.103 214 S CA -0.670 57.249 58.200 -0.469 0.000 1.090 214 S CB -0.481 62.416 63.200 -0.505 0.000 0.928 214 S HN 0.529 nan 8.310 nan 0.000 0.502 215 W N 2.177 123.257 121.300 -0.367 0.000 2.862 215 W HA 0.623 5.284 4.660 0.003 0.000 0.426 215 W C 1.073 177.516 176.519 -0.126 0.000 0.950 215 W CA -0.521 56.643 57.345 -0.301 0.000 2.150 215 W CB -0.529 28.675 29.460 -0.426 0.000 1.161 215 W HN 0.727 nan 8.180 nan 0.000 0.696 216 G N 0.410 109.245 108.800 0.058 0.000 2.746 216 G HA2 -0.228 3.734 3.960 0.003 0.000 0.685 216 G HA3 -0.228 3.734 3.960 0.003 0.000 0.685 216 G C 0.706 175.677 174.900 0.117 0.000 1.350 216 G CA -0.223 44.918 45.100 0.068 0.000 0.837 216 G HN -0.091 nan 8.290 nan 0.000 0.564 217 S N 0.107 115.860 115.700 0.088 0.000 2.481 217 S HA -0.024 4.448 4.470 0.003 0.000 0.231 217 S C 1.696 176.361 174.600 0.108 0.000 0.996 217 S CA 1.690 59.947 58.200 0.096 0.000 0.942 217 S CB -0.160 63.083 63.200 0.072 0.000 0.768 217 S HN 0.902 nan 8.310 nan 0.000 0.520 218 D N -0.727 119.743 120.400 0.116 0.000 2.370 218 D HA 0.055 4.696 4.640 0.003 0.000 0.230 218 D C -0.241 176.155 176.300 0.161 0.000 1.143 218 D CA -0.381 53.676 54.000 0.096 0.000 0.834 218 D CB -0.505 40.337 40.800 0.070 0.000 0.944 218 D HN 0.456 nan 8.370 nan 0.000 0.504 219 W N 0.994 122.318 121.300 0.039 0.000 2.666 219 W HA 0.507 5.168 4.660 0.002 0.000 0.334 219 W C 0.921 177.452 176.519 0.021 0.000 1.051 219 W CA 0.618 58.004 57.345 0.069 0.000 1.224 219 W CB 1.412 30.982 29.460 0.185 0.000 1.405 219 W HN 0.262 nan 8.180 nan 0.000 0.513 220 G N 3.540 111.743 108.800 -0.995 0.000 2.574 220 G HA2 -0.314 3.648 3.960 0.003 0.000 0.286 220 G HA3 -0.314 3.648 3.960 0.003 0.000 0.286 220 G C -0.459 174.169 174.900 -0.454 0.000 1.212 220 G CA 0.283 44.743 45.100 -1.065 0.000 0.979 220 G HN 0.686 nan 8.290 nan 0.000 0.557 221 E N 1.648 121.760 120.200 -0.148 0.000 2.167 221 E HA 0.459 4.811 4.350 0.003 0.000 0.247 221 E C 0.873 177.561 176.600 0.147 0.000 0.961 221 E CA 0.209 56.604 56.400 -0.010 0.000 0.797 221 E CB 0.343 30.066 29.700 0.038 0.000 1.182 221 E HN 1.945 nan 8.360 nan 0.000 0.437 222 G N 2.374 111.240 108.800 0.110 0.000 2.258 222 G HA2 -0.321 3.640 3.960 0.003 0.000 0.274 222 G HA3 -0.321 3.640 3.960 0.003 0.000 0.274 222 G C 0.896 175.938 174.900 0.238 0.000 1.021 222 G CA 0.492 45.703 45.100 0.186 0.000 0.798 222 G HN 1.019 nan 8.290 nan 0.000 0.507 223 G N -3.007 105.912 108.800 0.198 0.000 2.176 223 G HA2 -0.178 3.784 3.960 0.003 0.000 0.232 223 G HA3 -0.178 3.784 3.960 0.003 0.000 0.232 223 G C 0.201 175.118 174.900 0.028 0.000 0.986 223 G CA 0.596 45.776 45.100 0.133 0.000 0.643 223 G HN 1.251 nan 8.290 nan 0.000 0.522 224 Y N -0.540 119.919 120.300 0.265 0.000 2.528 224 Y HA 0.817 5.369 4.550 0.003 0.000 0.335 224 Y C 0.417 176.439 175.900 0.203 0.000 1.093 224 Y CA -1.064 57.178 58.100 0.237 0.000 1.134 224 Y CB 1.827 40.371 38.460 0.139 0.000 1.253 224 Y HN 0.214 nan 8.280 nan 0.000 0.478 225 I N 1.448 122.217 120.570 0.332 0.000 2.619 225 I HA 0.378 4.550 4.170 0.003 0.000 0.292 225 I C -1.518 174.670 176.117 0.118 0.000 1.100 225 I CA -0.658 60.699 61.300 0.095 0.000 1.043 225 I CB 1.610 39.497 38.000 -0.188 0.000 1.239 225 I HN 0.731 nan 8.210 nan 0.000 0.420 226 N N 7.589 126.310 118.700 0.035 0.000 2.426 226 N HA 0.532 5.274 4.740 0.003 0.000 0.275 226 N C -1.383 174.181 175.510 0.089 0.000 1.019 226 N CA -0.532 52.558 53.050 0.067 0.000 0.941 226 N CB 1.361 39.695 38.487 -0.255 0.000 1.123 226 N HN 0.339 nan 8.380 nan 0.000 0.486 227 L N 1.429 122.780 121.223 0.214 0.000 2.341 227 L HA 0.332 4.674 4.340 0.003 0.000 0.278 227 L C 0.375 177.374 176.870 0.214 0.000 1.005 227 L CA -0.775 54.189 54.840 0.207 0.000 0.818 227 L CB 1.947 44.130 42.059 0.206 0.000 1.259 227 L HN 0.533 nan 8.230 nan 0.000 0.418 228 E N 1.507 121.809 120.200 0.171 0.000 2.452 228 E HA 0.084 4.435 4.350 0.003 0.000 0.261 228 E C -0.523 176.089 176.600 0.019 0.000 0.987 228 E CA 0.450 56.840 56.400 -0.017 0.000 0.926 228 E CB 0.940 30.716 29.700 0.128 0.000 0.934 228 E HN 0.590 nan 8.360 nan 0.000 0.452 229 T N 2.185 116.669 114.554 -0.117 0.000 2.591 229 T HA 0.303 4.655 4.350 0.003 0.000 0.274 229 T C -1.534 173.091 174.700 -0.124 0.000 0.945 229 T CA -0.379 61.667 62.100 -0.090 0.000 1.087 229 T CB 0.839 69.573 68.868 -0.223 0.000 1.416 229 T HN 0.661 nan 8.240 nan 0.000 0.514 230 D N -0.623 119.651 120.400 -0.210 0.000 2.553 230 D HA 0.345 4.986 4.640 0.003 0.000 0.249 230 D C 0.852 176.715 176.300 -0.729 0.000 1.062 230 D CA -0.643 53.153 54.000 -0.340 0.000 1.085 230 D CB 0.451 41.099 40.800 -0.253 0.000 1.350 230 D HN 0.661 nan 8.370 nan 0.000 0.575 231 E N -0.457 119.071 120.200 -1.121 0.000 2.077 231 E HA -0.242 4.110 4.350 0.003 0.000 0.193 231 E C 1.147 177.319 176.600 -0.714 0.000 0.989 231 E CA 1.177 56.808 56.400 -1.281 0.000 0.800 231 E CB -0.049 29.056 29.700 -0.991 0.000 0.746 231 E HN 0.329 nan 8.360 nan 0.000 0.452 232 N N -0.067 118.234 118.700 -0.664 0.000 2.205 232 N HA -0.117 4.625 4.740 0.003 0.000 0.186 232 N C 1.247 176.377 175.510 -0.633 0.000 1.015 232 N CA 1.586 54.168 53.050 -0.780 0.000 0.862 232 N CB -0.201 37.468 38.487 -1.363 0.000 0.986 232 N HN 0.429 nan 8.380 nan 0.000 0.429 233 G N -0.717 107.793 108.800 -0.484 0.000 2.136 233 G HA2 -0.299 3.663 3.960 0.003 0.000 0.242 233 G HA3 -0.299 3.663 3.960 0.003 0.000 0.242 233 G C 0.680 175.631 174.900 0.084 0.000 0.989 233 G CA 0.379 45.356 45.100 -0.204 0.000 0.682 233 G HN 0.503 nan 8.290 nan 0.000 0.522 234 Y N 0.181 120.410 120.300 -0.119 0.000 2.286 234 Y HA 0.112 4.664 4.550 0.003 0.000 0.293 234 Y C 1.975 177.818 175.900 -0.096 0.000 1.124 234 Y CA 0.775 58.786 58.100 -0.149 0.000 1.178 234 Y CB 0.165 38.540 38.460 -0.141 0.000 1.010 234 Y HN 0.280 nan 8.280 nan 0.000 0.536 235 K N 2.612 123.076 120.400 0.107 0.000 2.451 235 K HA 0.015 4.337 4.320 0.003 0.000 0.280 235 K C -0.869 175.812 176.600 0.135 0.000 1.020 235 K CA 0.157 56.495 56.287 0.085 0.000 1.008 235 K CB 0.393 32.921 32.500 0.047 0.000 0.917 235 K HN 0.039 nan 8.250 nan 0.000 0.478 236 K N 2.886 123.351 120.400 0.109 0.000 2.235 236 K HA 0.206 4.527 4.320 0.003 0.000 0.266 236 K C -0.889 175.789 176.600 0.131 0.000 0.980 236 K CA -0.632 55.736 56.287 0.135 0.000 0.849 236 K CB 1.965 34.515 32.500 0.083 0.000 1.098 236 K HN 0.531 nan 8.250 nan 0.000 0.445 237 T N 1.223 115.874 114.554 0.161 0.000 2.824 237 T HA 0.119 4.471 4.350 0.003 0.000 0.280 237 T C 0.062 174.834 174.700 0.120 0.000 0.995 237 T CA -0.408 61.783 62.100 0.152 0.000 1.009 237 T CB 0.677 69.659 68.868 0.190 0.000 0.955 237 T HN 0.815 nan 8.240 nan 0.000 0.452 238 c N 2.712 121.372 118.600 0.100 0.000 4.365 238 c HA -0.203 4.368 4.570 0.003 0.000 0.299 238 c C 1.363 175.459 174.090 0.009 0.000 1.409 238 c CA 0.459 56.812 56.329 0.040 0.000 2.007 238 c CB -3.248 39.252 42.510 -0.017 0.000 1.264 238 c HN 1.201 nan 8.230 nan 0.000 0.777 239 S N -1.966 113.757 115.700 0.039 0.000 3.477 239 S HA -0.274 4.197 4.470 0.003 0.000 0.357 239 S C 0.335 174.959 174.600 0.039 0.000 1.083 239 S CA 1.067 59.288 58.200 0.036 0.000 1.042 239 S CB -1.567 61.645 63.200 0.021 0.000 0.911 239 S HN 1.549 nan 8.310 nan 0.000 0.490 240 I N -1.508 119.094 120.570 0.053 0.000 2.775 240 I HA 0.453 4.624 4.170 0.003 0.000 0.290 240 I C 1.387 177.582 176.117 0.130 0.000 1.203 240 I CA 0.532 61.859 61.300 0.045 0.000 1.433 240 I CB -0.254 37.772 38.000 0.043 0.000 1.354 240 I HN 0.394 nan 8.210 nan 0.000 0.579 241 G N 2.985 111.813 108.800 0.047 0.000 2.155 241 G HA2 -0.313 3.648 3.960 0.003 0.000 0.257 241 G HA3 -0.313 3.648 3.960 0.003 0.000 0.257 241 G C 0.675 175.687 174.900 0.187 0.000 0.983 241 G CA 0.570 45.727 45.100 0.096 0.000 0.676 241 G HN 0.849 nan 8.290 nan 0.000 0.528 242 T N 0.118 114.730 114.554 0.097 0.000 2.653 242 T HA -0.074 4.278 4.350 0.003 0.000 0.268 242 T C 1.062 175.789 174.700 0.045 0.000 1.035 242 T CA 1.935 64.071 62.100 0.059 0.000 1.154 242 T CB -0.042 68.852 68.868 0.043 0.000 0.862 242 T HN 0.699 nan 8.240 nan 0.000 0.441 243 E N 0.266 120.497 120.200 0.051 0.000 2.166 243 E HA 0.614 4.966 4.350 0.003 0.000 0.275 243 E C -0.957 175.616 176.600 -0.044 0.000 0.941 243 E CA -0.572 55.855 56.400 0.046 0.000 0.784 243 E CB 1.730 31.561 29.700 0.217 0.000 1.115 243 E HN 0.300 nan 8.360 nan 0.000 0.399 244 A N 3.593 126.225 122.820 -0.313 0.000 2.465 244 A HA 0.612 4.934 4.320 0.003 0.000 0.292 244 A C -1.874 175.409 177.584 -0.502 0.000 1.041 244 A CA -0.527 51.324 52.037 -0.310 0.000 0.718 244 A CB 0.621 19.423 19.000 -0.329 0.000 1.266 244 A HN 0.583 nan 8.150 nan 0.000 0.403 245 Y N 0.474 120.810 120.300 0.060 0.000 2.513 245 Y HA 0.563 5.115 4.550 0.003 0.000 0.340 245 Y C -0.301 175.683 175.900 0.139 0.000 1.055 245 Y CA -0.907 57.298 58.100 0.174 0.000 1.020 245 Y CB 2.552 41.229 38.460 0.361 0.000 1.301 245 Y HN 0.473 nan 8.280 nan 0.000 0.453 246 V N 4.840 124.888 119.914 0.224 0.000 2.448 246 V HA 0.502 4.623 4.120 0.003 0.000 0.295 246 V C -2.336 173.710 176.094 -0.079 0.000 1.025 246 V CA -2.163 60.177 62.300 0.066 0.000 0.859 246 V CB 1.989 33.817 31.823 0.009 0.000 0.988 246 V HN 0.495 nan 8.190 nan 0.000 0.431 247 P HA 0.451 nan 4.420 nan 0.000 0.281 247 P C -1.341 175.847 177.300 -0.186 0.000 1.249 247 P CA -0.364 62.490 63.100 -0.411 0.000 0.810 247 P CB 1.511 32.916 31.700 -0.492 0.000 1.008 248 L N 2.094 123.229 121.223 -0.146 0.000 2.386 248 L HA 0.482 4.824 4.340 0.003 0.000 0.271 248 L C 0.533 177.364 176.870 -0.064 0.000 0.993 248 L CA -0.977 53.815 54.840 -0.080 0.000 0.819 248 L CB 1.743 43.769 42.059 -0.055 0.000 1.294 248 L HN 0.216 nan 8.230 nan 0.000 0.414 249 L N 0.000 121.188 121.223 -0.058 0.000 2.949 249 L HA 0.000 4.342 4.340 0.003 0.000 0.249 249 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 249 L CB 0.000 41.913 42.059 -0.243 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502