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_C 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 VGYGMKDIXX XXXXXXEKFY 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 0.000 175.632 175.900 -0.447 0.000 1.272 8 Y CA 0.000 58.004 58.100 -0.160 0.000 1.940 8 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 9 E N 1.973 121.972 120.200 -0.336 0.000 2.229 9 E HA 0.648 4.998 4.350 -0.001 0.000 0.283 9 E C 0.070 176.551 176.600 -0.199 0.000 1.030 9 E CA -0.046 56.074 56.400 -0.467 0.000 0.836 9 E CB 1.062 30.585 29.700 -0.295 0.000 1.068 9 E HN 0.272 nan 8.360 nan 0.000 0.401 10 A N 4.116 126.839 122.820 -0.162 0.000 2.239 10 A HA 0.409 4.729 4.320 -0.001 0.000 0.303 10 A C -0.631 176.943 177.584 -0.017 0.000 1.114 10 A CA -0.832 51.165 52.037 -0.066 0.000 0.871 10 A CB 0.539 19.508 19.000 -0.052 0.000 1.201 10 A HN 0.806 nan 8.150 nan 0.000 0.506 11 N N -0.870 117.831 118.700 0.001 0.000 2.399 11 N HA 0.251 4.990 4.740 -0.001 0.000 0.295 11 N C -0.156 175.384 175.510 0.051 0.000 1.048 11 N CA -0.653 52.420 53.050 0.038 0.000 0.886 11 N CB 0.773 39.276 38.487 0.026 0.000 1.185 11 N HN 0.628 nan 8.380 nan 0.000 0.487 12 Y N 1.490 121.787 120.300 -0.005 0.000 2.128 12 Y HA -0.185 4.365 4.550 -0.001 0.000 0.284 12 Y C 1.611 177.515 175.900 0.007 0.000 1.154 12 Y CA 1.887 59.985 58.100 -0.002 0.000 1.149 12 Y CB 0.087 38.549 38.460 0.004 0.000 0.976 12 Y HN 0.669 nan 8.280 nan 0.000 0.505 13 E N -0.271 119.944 120.200 0.025 0.000 2.097 13 E HA -0.248 4.101 4.350 -0.001 0.000 0.196 13 E C 1.768 178.308 176.600 -0.099 0.000 1.000 13 E CA 1.453 57.834 56.400 -0.033 0.000 0.804 13 E CB -0.171 29.550 29.700 0.036 0.000 0.740 13 E HN 0.586 nan 8.360 nan 0.000 0.454 14 D N 0.083 120.441 120.400 -0.069 0.000 2.123 14 D HA -0.094 4.545 4.640 -0.001 0.000 0.200 14 D C 2.147 178.405 176.300 -0.070 0.000 0.976 14 D CA 0.708 54.674 54.000 -0.056 0.000 0.831 14 D CB -0.076 40.708 40.800 -0.027 0.000 0.974 14 D HN 0.019 nan 8.370 nan 0.000 0.469 15 V N 1.279 121.126 119.914 -0.112 0.000 2.343 15 V HA -0.202 3.918 4.120 -0.001 0.000 0.247 15 V C 2.436 178.463 176.094 -0.113 0.000 1.051 15 V CA 0.924 63.171 62.300 -0.088 0.000 1.036 15 V CB -0.244 31.479 31.823 -0.167 0.000 0.654 15 V HN 0.100 nan 8.190 nan 0.000 0.451 16 I N -0.268 120.087 120.570 -0.360 0.000 2.493 16 I HA -0.157 4.012 4.170 -0.001 0.000 0.254 16 I C 2.274 178.311 176.117 -0.134 0.000 1.160 16 I CA 1.522 62.632 61.300 -0.315 0.000 1.445 16 I CB -0.421 37.226 38.000 -0.588 0.000 1.086 16 I HN 0.207 nan 8.210 nan 0.000 0.433 17 K N 0.106 120.439 120.400 -0.112 0.000 2.026 17 K HA -0.229 4.091 4.320 -0.001 0.000 0.208 17 K C 2.191 178.765 176.600 -0.045 0.000 1.048 17 K CA 1.570 57.813 56.287 -0.074 0.000 0.929 17 K CB -0.207 32.257 32.500 -0.060 0.000 0.713 17 K HN 0.226 nan 8.250 nan 0.000 0.439 18 K N -0.271 120.131 120.400 0.003 0.000 2.148 18 K HA -0.138 4.182 4.320 -0.001 0.000 0.204 18 K C 1.511 178.072 176.600 -0.065 0.000 1.050 18 K CA 1.341 57.616 56.287 -0.021 0.000 0.942 18 K CB 0.090 32.597 32.500 0.012 0.000 0.724 18 K HN 0.124 nan 8.250 nan 0.000 0.446 19 Y N 0.485 120.738 120.300 -0.078 0.000 2.479 19 Y HA 0.149 4.698 4.550 -0.001 0.000 0.283 19 Y C 0.584 176.447 175.900 -0.062 0.000 1.109 19 Y CA 0.352 58.432 58.100 -0.032 0.000 1.239 19 Y CB 0.445 38.912 38.460 0.013 0.000 1.108 19 Y HN -0.173 nan 8.280 nan 0.000 0.548 20 K N 2.494 122.863 120.400 -0.052 0.000 2.349 20 K HA 0.173 4.493 4.320 -0.001 0.000 0.288 20 K C -2.679 173.764 176.600 -0.261 0.000 1.058 20 K CA -1.950 54.098 56.287 -0.399 0.000 0.953 20 K CB 0.478 32.604 32.500 -0.625 0.000 0.997 20 K HN -0.092 nan 8.250 nan 0.000 0.477 21 P HA -0.048 nan 4.420 nan 0.000 0.267 21 P C -1.120 176.097 177.300 -0.138 0.000 1.200 21 P CA -0.165 62.862 63.100 -0.123 0.000 0.772 21 P CB 0.727 32.390 31.700 -0.061 0.000 0.855 22 A N 2.649 125.414 122.820 -0.093 0.000 2.511 22 A HA 0.169 4.489 4.320 -0.001 0.000 0.242 22 A C 0.757 178.305 177.584 -0.060 0.000 1.069 22 A CA 0.219 52.211 52.037 -0.076 0.000 0.763 22 A CB -0.592 18.375 19.000 -0.055 0.000 1.001 22 A HN 0.740 nan 8.150 nan 0.000 0.498 23 D N -1.234 119.133 120.400 -0.054 0.000 2.946 23 D HA -0.189 4.450 4.640 -0.001 0.000 0.202 23 D C 0.465 176.750 176.300 -0.025 0.000 1.068 23 D CA 1.623 55.603 54.000 -0.033 0.000 1.011 23 D CB -2.061 38.727 40.800 -0.021 0.000 1.105 23 D HN 1.194 nan 8.370 nan 0.000 0.425 24 A N 0.358 123.149 122.820 -0.047 0.000 2.477 24 A HA 0.368 4.688 4.320 -0.001 0.000 0.246 24 A C 0.544 178.140 177.584 0.020 0.000 1.078 24 A CA 0.450 52.482 52.037 -0.008 0.000 0.770 24 A CB 0.577 19.551 19.000 -0.043 0.000 1.011 24 A HN 0.108 nan 8.150 nan 0.000 0.494 25 K N 1.210 121.654 120.400 0.074 0.000 2.270 25 K HA 0.439 4.759 4.320 -0.001 0.000 0.255 25 K C -1.132 175.552 176.600 0.141 0.000 0.936 25 K CA -0.777 55.561 56.287 0.085 0.000 0.809 25 K CB 1.893 34.422 32.500 0.049 0.000 1.131 25 K HN 0.551 nan 8.250 nan 0.000 0.427 26 L N 3.218 124.534 121.223 0.156 0.000 2.361 26 L HA 0.115 4.455 4.340 -0.001 0.000 0.278 26 L C -0.343 176.572 176.870 0.075 0.000 1.113 26 L CA 0.148 55.078 54.840 0.148 0.000 0.849 26 L CB 0.461 42.619 42.059 0.164 0.000 1.155 26 L HN 0.500 nan 8.230 nan 0.000 0.452 27 D N 4.505 124.939 120.400 0.056 0.000 2.338 27 D HA 0.089 4.728 4.640 -0.001 0.000 0.255 27 D C 0.773 177.166 176.300 0.154 0.000 1.237 27 D CA 0.130 54.176 54.000 0.077 0.000 0.883 27 D CB 0.714 41.547 40.800 0.056 0.000 1.087 27 D HN 0.585 nan 8.370 nan 0.000 0.485 28 R N 3.340 123.902 120.500 0.103 0.000 2.297 28 R HA 0.071 4.410 4.340 -0.001 0.000 0.197 28 R C 1.515 177.921 176.300 0.177 0.000 0.943 28 R CA -0.119 56.010 56.100 0.048 0.000 1.038 28 R CB 0.419 30.660 30.300 -0.098 0.000 0.957 28 R HN 0.480 nan 8.270 nan 0.000 0.484 29 I N 0.407 121.109 120.570 0.219 0.000 2.233 29 I HA 0.009 4.178 4.170 -0.001 0.000 0.243 29 I C 0.927 177.173 176.117 0.216 0.000 1.093 29 I CA 0.719 62.149 61.300 0.217 0.000 1.380 29 I CB -0.718 37.356 38.000 0.124 0.000 1.067 29 I HN -0.044 nan 8.210 nan 0.000 0.413 30 A N -0.996 121.910 122.820 0.143 0.000 2.540 30 A HA 0.636 4.956 4.320 -0.001 0.000 0.297 30 A C -1.836 175.506 177.584 -0.403 0.000 1.056 30 A CA -0.308 51.626 52.037 -0.172 0.000 0.700 30 A CB 1.460 20.390 19.000 -0.117 0.000 1.280 30 A HN 0.149 nan 8.150 nan 0.000 0.398 31 Y N 1.208 120.897 120.300 -1.020 0.000 2.357 31 Y HA 0.520 5.070 4.550 -0.000 0.000 0.319 31 Y C -1.967 173.569 175.900 -0.607 0.000 1.225 31 Y CA -0.635 56.993 58.100 -0.785 0.000 1.095 31 Y CB 1.832 39.770 38.460 -0.870 0.000 1.302 31 Y HN 0.701 nan 8.280 nan 0.000 0.429 32 D N 4.451 124.340 120.400 -0.852 0.000 2.542 32 D HA 0.164 4.804 4.640 -0.001 0.000 0.252 32 D C -0.243 175.775 176.300 -0.470 0.000 1.222 32 D CA -0.374 53.346 54.000 -0.466 0.000 0.895 32 D CB 0.719 41.330 40.800 -0.316 0.000 1.207 32 D HN 0.734 nan 8.370 nan 0.000 0.558 33 W N 2.673 123.893 121.300 -0.133 0.000 2.468 33 W HA -0.025 4.635 4.660 -0.001 0.000 0.262 33 W C 2.120 178.614 176.519 -0.042 0.000 1.241 33 W CA 0.059 57.399 57.345 -0.009 0.000 1.232 33 W CB 0.249 29.774 29.460 0.108 0.000 1.124 33 W HN 0.323 nan 8.180 nan 0.000 0.597 34 R N 0.033 120.592 120.500 0.097 0.000 2.120 34 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 34 R C 1.842 178.089 176.300 -0.087 0.000 1.123 34 R CA 1.099 57.205 56.100 0.009 0.000 0.975 34 R CB -0.679 29.568 30.300 -0.089 0.000 0.866 34 R HN 0.296 nan 8.270 nan 0.000 0.446 35 L N -0.362 120.706 121.223 -0.257 0.000 2.395 35 L HA -0.041 4.298 4.340 -0.001 0.000 0.218 35 L C 1.093 177.635 176.870 -0.546 0.000 1.130 35 L CA 0.701 55.257 54.840 -0.475 0.000 0.826 35 L CB -0.069 41.543 42.059 -0.744 0.000 0.941 35 L HN 0.289 nan 8.230 nan 0.000 0.451 36 H N -0.573 118.463 119.070 -0.057 0.000 2.567 36 H HA 0.286 4.842 4.556 -0.001 0.000 0.267 36 H C 1.137 176.625 175.328 0.266 0.000 1.148 36 H CA 0.587 56.645 56.048 0.016 0.000 1.031 36 H CB 0.949 30.571 29.762 -0.232 0.000 1.691 36 H HN 0.281 nan 8.280 nan 0.000 0.588 37 G N 0.710 109.682 108.800 0.286 0.000 2.132 37 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.234 37 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.234 37 G C 1.029 176.096 174.900 0.280 0.000 0.989 37 G CA 0.238 45.494 45.100 0.259 0.000 0.676 37 G HN 0.609 nan 8.290 nan 0.000 0.522 38 G N -1.147 107.868 108.800 0.357 0.000 3.596 38 G HA2 0.552 4.511 3.960 -0.001 0.000 0.274 38 G HA3 0.552 4.511 3.960 -0.001 0.000 0.274 38 G C -0.137 174.817 174.900 0.090 0.000 1.007 38 G CA 0.591 45.785 45.100 0.156 0.000 0.825 38 G HN 1.123 nan 8.290 nan 0.000 0.508 39 V N 1.441 121.441 119.914 0.143 0.000 2.668 39 V HA 0.478 4.598 4.120 -0.001 0.000 0.304 39 V C 0.069 176.225 176.094 0.105 0.000 1.071 39 V CA -0.835 61.544 62.300 0.132 0.000 0.894 39 V CB 1.495 33.437 31.823 0.199 0.000 1.008 39 V HN 0.294 nan 8.190 nan 0.000 0.425 40 T N 2.991 117.589 114.554 0.074 0.000 2.902 40 T HA 0.671 5.020 4.350 -0.001 0.000 0.280 40 T C -2.533 172.203 174.700 0.060 0.000 0.992 40 T CA -2.017 60.106 62.100 0.039 0.000 1.015 40 T CB 1.496 70.354 68.868 -0.016 0.000 1.044 40 T HN 0.422 nan 8.240 nan 0.000 0.520 41 P HA 0.173 nan 4.420 nan 0.000 0.269 41 P C -0.034 177.285 177.300 0.031 0.000 1.211 41 P CA -0.624 62.509 63.100 0.055 0.000 0.781 41 P CB 0.186 31.904 31.700 0.030 0.000 0.877 42 V N 0.290 120.217 119.914 0.022 0.000 2.686 42 V HA 0.291 4.411 4.120 -0.001 0.000 0.295 42 V C -0.112 175.968 176.094 -0.023 0.000 1.055 42 V CA 0.069 62.341 62.300 -0.046 0.000 1.050 42 V CB 0.259 32.001 31.823 -0.136 0.000 0.984 42 V HN 0.366 nan 8.190 nan 0.000 0.482 43 K N 3.093 123.470 120.400 -0.039 0.000 2.303 43 K HA 0.558 4.878 4.320 -0.001 0.000 0.233 43 K C -1.312 175.192 176.600 -0.161 0.000 1.046 43 K CA -0.869 55.403 56.287 -0.025 0.000 0.895 43 K CB 1.369 33.953 32.500 0.140 0.000 1.220 43 K HN 0.819 nan 8.250 nan 0.000 0.470 44 D N 1.266 121.544 120.400 -0.204 0.000 2.620 44 D HA 0.033 4.673 4.640 -0.001 0.000 0.252 44 D C 0.237 176.304 176.300 -0.388 0.000 1.207 44 D CA -0.297 53.565 54.000 -0.230 0.000 0.884 44 D CB 1.536 42.312 40.800 -0.040 0.000 1.262 44 D HN 0.564 nan 8.370 nan 0.000 0.552 45 Q N 3.196 122.641 119.800 -0.591 0.000 2.436 45 Q HA 0.215 4.555 4.340 -0.001 0.000 0.209 45 Q C 1.004 177.071 176.000 0.112 0.000 0.965 45 Q CA 0.673 56.211 55.803 -0.441 0.000 0.910 45 Q CB -0.045 28.379 28.738 -0.524 0.000 0.980 45 Q HN 0.507 nan 8.270 nan 0.000 0.491 46 A N 1.409 124.252 122.820 0.038 0.000 5.821 46 A HA -0.269 4.050 4.320 -0.001 0.000 0.282 46 A C 0.026 177.600 177.584 -0.017 0.000 2.032 46 A CA 0.890 52.949 52.037 0.037 0.000 0.715 46 A CB -1.434 17.625 19.000 0.099 0.000 1.178 46 A HN 0.512 nan 8.150 nan 0.000 0.370 47 L N -0.232 120.975 121.223 -0.027 0.000 2.466 47 L HA 0.461 4.801 4.340 -0.001 0.000 0.248 47 L C -0.086 176.753 176.870 -0.053 0.000 1.240 47 L CA 0.353 55.157 54.840 -0.061 0.000 1.180 47 L CB -0.285 41.737 42.059 -0.062 0.000 1.413 47 L HN 0.993 nan 8.230 nan 0.000 0.406 48 c N 0.912 119.495 118.600 -0.029 0.000 3.006 48 c HA 0.528 5.097 4.570 -0.001 0.000 0.359 48 c C 0.972 175.076 174.090 0.023 0.000 1.103 48 c CA -0.670 55.657 56.329 -0.002 0.000 1.286 48 c CB 1.331 43.884 42.510 0.071 0.000 1.694 48 c HN 0.722 nan 8.230 nan 0.000 0.511 49 G N 3.249 112.060 108.800 0.017 0.000 3.581 49 G HA2 0.313 4.273 3.960 -0.001 0.000 0.255 49 G HA3 0.313 4.273 3.960 -0.001 0.000 0.255 49 G C 0.760 175.780 174.900 0.199 0.000 1.121 49 G CA 0.486 45.635 45.100 0.081 0.000 1.739 49 G HN 1.303 nan 8.290 nan 0.000 0.646 50 S N -1.101 114.673 115.700 0.123 0.000 2.583 50 S HA -0.030 4.440 4.470 -0.001 0.000 0.239 50 S C 2.162 176.649 174.600 -0.188 0.000 0.966 50 S CA 0.145 58.281 58.200 -0.108 0.000 0.973 50 S CB -0.941 62.276 63.200 0.028 0.000 0.794 50 S HN 0.702 nan 8.310 nan 0.000 0.463 51 C N 1.160 120.492 119.300 0.054 0.000 2.396 51 C HA -0.117 4.343 4.460 -0.001 0.000 0.277 51 C C 2.701 177.689 174.990 -0.003 0.000 1.231 51 C CA 0.680 59.761 59.018 0.105 0.000 1.775 51 C CB -2.097 25.848 27.740 0.343 0.000 2.036 51 C HN 0.892 nan 8.230 nan 0.000 0.484 52 W N 2.559 123.871 121.300 0.021 0.000 2.342 52 W HA -0.026 4.634 4.660 -0.000 0.000 0.297 52 W C 2.223 178.672 176.519 -0.116 0.000 1.213 52 W CA 1.465 58.763 57.345 -0.080 0.000 1.251 52 W CB -1.536 27.859 29.460 -0.109 0.000 1.136 52 W HN 0.496 nan 8.180 nan 0.000 0.526 53 A N 0.984 123.173 122.820 -1.050 0.000 1.873 53 A HA -0.065 4.255 4.320 -0.001 0.000 0.215 53 A C 1.899 179.135 177.584 -0.581 0.000 1.186 53 A CA 1.481 52.916 52.037 -1.002 0.000 0.616 53 A CB -1.418 16.743 19.000 -1.397 0.000 0.823 53 A HN 0.192 nan 8.150 nan 0.000 0.442 54 F N 0.199 119.874 119.950 -0.459 0.000 2.134 54 F HA -0.139 4.388 4.527 -0.001 0.000 0.299 54 F C 2.991 178.644 175.800 -0.246 0.000 1.097 54 F CA 1.595 59.400 58.000 -0.326 0.000 1.264 54 F CB -0.453 38.361 39.000 -0.311 0.000 1.001 54 F HN 0.269 nan 8.300 nan 0.000 0.479 55 S N -0.338 115.315 115.700 -0.080 0.000 2.355 55 S HA -0.176 4.294 4.470 -0.001 0.000 0.222 55 S C 2.367 176.912 174.600 -0.092 0.000 1.031 55 S CA 1.685 59.825 58.200 -0.099 0.000 0.993 55 S CB -0.628 62.499 63.200 -0.122 0.000 0.859 55 S HN 0.449 nan 8.310 nan 0.000 0.453 56 S N 0.873 116.461 115.700 -0.186 0.000 2.345 56 S HA -0.016 4.453 4.470 -0.001 0.000 0.219 56 S C 1.896 176.464 174.600 -0.055 0.000 1.031 56 S CA 1.253 59.279 58.200 -0.291 0.000 0.984 56 S CB -1.042 61.744 63.200 -0.690 0.000 0.874 56 S HN 0.345 nan 8.310 nan 0.000 0.451 57 V N 2.631 122.466 119.914 -0.132 0.000 2.407 57 V HA -0.062 4.058 4.120 -0.001 0.000 0.248 57 V C 2.893 178.996 176.094 0.015 0.000 1.055 57 V CA 1.862 64.122 62.300 -0.066 0.000 1.049 57 V CB -1.711 29.985 31.823 -0.212 0.000 0.662 57 V HN 0.672 nan 8.190 nan 0.000 0.455 58 G N 0.240 109.022 108.800 -0.030 0.000 2.422 58 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 58 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 58 G C 1.839 176.767 174.900 0.047 0.000 1.146 58 G CA 1.271 46.371 45.100 0.001 0.000 0.769 58 G HN 0.654 nan 8.290 nan 0.000 0.547 59 S N 0.151 115.900 115.700 0.082 0.000 2.423 59 S HA -0.047 4.423 4.470 -0.001 0.000 0.231 59 S C 2.206 176.879 174.600 0.121 0.000 1.014 59 S CA 1.305 59.566 58.200 0.102 0.000 0.965 59 S CB -0.204 63.105 63.200 0.181 0.000 0.785 59 S HN 0.113 nan 8.310 nan 0.000 0.495 60 V N 2.003 122.030 119.914 0.189 0.000 2.407 60 V HA -0.061 4.059 4.120 -0.001 0.000 0.245 60 V C 2.685 178.978 176.094 0.332 0.000 1.041 60 V CA 1.683 64.129 62.300 0.243 0.000 1.040 60 V CB -0.864 31.087 31.823 0.214 0.000 0.671 60 V HN 0.483 nan 8.190 nan 0.000 0.455 61 E N 0.541 120.891 120.200 0.251 0.000 2.070 61 E HA -0.225 4.125 4.350 -0.001 0.000 0.197 61 E C 2.429 179.088 176.600 0.098 0.000 1.004 61 E CA 1.815 58.262 56.400 0.079 0.000 0.805 61 E CB -0.243 29.408 29.700 -0.081 0.000 0.744 61 E HN 0.496 nan 8.360 nan 0.000 0.451 62 S N 0.468 116.203 115.700 0.058 0.000 2.368 62 S HA -0.166 4.303 4.470 -0.001 0.000 0.225 62 S C 1.902 176.475 174.600 -0.045 0.000 1.030 62 S CA 0.856 59.047 58.200 -0.015 0.000 0.999 62 S CB -0.106 63.046 63.200 -0.080 0.000 0.844 62 S HN 0.211 nan 8.310 nan 0.000 0.459 63 Q N 0.050 119.853 119.800 0.006 0.000 2.050 63 Q HA -0.071 4.269 4.340 -0.001 0.000 0.202 63 Q C 1.901 177.900 176.000 -0.002 0.000 0.980 63 Q CA 1.515 57.306 55.803 -0.021 0.000 0.840 63 Q CB -0.635 28.108 28.738 0.008 0.000 0.898 63 Q HN 0.617 nan 8.270 nan 0.000 0.424 64 Y N 0.701 120.980 120.300 -0.036 0.000 2.165 64 Y HA -0.257 4.292 4.550 -0.000 0.000 0.286 64 Y C 2.376 178.289 175.900 0.022 0.000 1.155 64 Y CA 1.338 59.367 58.100 -0.117 0.000 1.164 64 Y CB -0.563 37.744 38.460 -0.255 0.000 0.978 64 Y HN 0.165 nan 8.280 nan 0.000 0.513 65 A N 0.079 123.038 122.820 0.232 0.000 1.865 65 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 65 A C 2.262 179.929 177.584 0.138 0.000 1.191 65 A CA 2.037 54.200 52.037 0.210 0.000 0.623 65 A CB -1.079 18.001 19.000 0.134 0.000 0.826 65 A HN 0.457 nan 8.150 nan 0.000 0.444 66 I N -1.007 119.591 120.570 0.047 0.000 2.202 66 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 66 I C 2.663 178.818 176.117 0.063 0.000 1.091 66 I CA 1.149 62.470 61.300 0.035 0.000 1.368 66 I CB -0.246 37.670 38.000 -0.139 0.000 1.058 66 I HN 0.187 nan 8.210 nan 0.000 0.410 67 R N 0.832 121.336 120.500 0.007 0.000 2.119 67 R HA 0.019 4.358 4.340 -0.001 0.000 0.222 67 R C 1.763 178.068 176.300 0.008 0.000 1.088 67 R CA 0.901 56.993 56.100 -0.014 0.000 0.984 67 R CB -0.412 29.830 30.300 -0.097 0.000 0.884 67 R HN 0.300 nan 8.270 nan 0.000 0.447 68 K N 0.649 121.077 120.400 0.047 0.000 2.353 68 K HA 0.144 4.463 4.320 -0.001 0.000 0.195 68 K C 0.085 176.828 176.600 0.238 0.000 1.031 68 K CA -0.100 56.281 56.287 0.158 0.000 1.079 68 K CB 0.511 33.153 32.500 0.236 0.000 0.857 68 K HN 0.108 nan 8.250 nan 0.000 0.535 69 K N 0.295 120.819 120.400 0.206 0.000 3.071 69 K HA -0.199 4.120 4.320 -0.001 0.000 0.265 69 K C -0.239 176.454 176.600 0.155 0.000 1.060 69 K CA 0.628 57.015 56.287 0.167 0.000 0.767 69 K CB -1.711 30.864 32.500 0.125 0.000 1.241 69 K HN 0.356 nan 8.250 nan 0.000 0.486 70 A N 0.170 123.116 122.820 0.210 0.000 2.602 70 A HA 0.714 5.034 4.320 -0.001 0.000 0.290 70 A C -1.390 176.206 177.584 0.020 0.000 1.114 70 A CA -0.902 51.158 52.037 0.038 0.000 0.683 70 A CB 1.315 20.241 19.000 -0.123 0.000 1.281 70 A HN 0.204 nan 8.150 nan 0.000 0.416 71 L N 1.055 122.186 121.223 -0.153 0.000 2.278 71 L HA 0.680 5.020 4.340 -0.001 0.000 0.287 71 L C -1.700 174.951 176.870 -0.364 0.000 1.072 71 L CA -0.142 54.618 54.840 -0.133 0.000 0.819 71 L CB -0.071 41.921 42.059 -0.112 0.000 1.176 71 L HN 0.516 nan 8.230 nan 0.000 0.435 72 F N 5.491 125.271 119.950 -0.284 0.000 2.458 72 F HA 0.509 5.036 4.527 -0.001 0.000 0.336 72 F C -0.356 174.911 175.800 -0.888 0.000 1.114 72 F CA -0.579 57.057 58.000 -0.606 0.000 0.987 72 F CB 1.483 40.011 39.000 -0.787 0.000 1.130 72 F HN 0.195 nan 8.300 nan 0.000 0.458 73 L N 4.546 125.382 121.223 -0.645 0.000 2.298 73 L HA 0.526 4.866 4.340 -0.001 0.000 0.284 73 L C -0.802 175.756 176.870 -0.520 0.000 1.013 73 L CA -0.364 54.159 54.840 -0.528 0.000 0.824 73 L CB 1.006 42.912 42.059 -0.254 0.000 1.221 73 L HN 0.549 nan 8.230 nan 0.000 0.418 74 F N 0.154 119.989 119.950 -0.191 0.000 2.518 74 F HA 0.416 4.942 4.527 -0.001 0.000 0.338 74 F C 0.745 176.424 175.800 -0.201 0.000 1.065 74 F CA -0.962 56.907 58.000 -0.218 0.000 1.012 74 F CB 1.909 40.750 39.000 -0.264 0.000 1.297 74 F HN 0.290 nan 8.300 nan 0.000 0.489 75 S N 0.404 116.122 115.700 0.031 0.000 2.422 75 S HA 0.201 4.670 4.470 -0.001 0.000 0.298 75 S C 0.389 174.832 174.600 -0.261 0.000 1.118 75 S CA -0.553 57.584 58.200 -0.105 0.000 1.083 75 S CB 0.800 63.955 63.200 -0.075 0.000 0.971 75 S HN 0.602 nan 8.310 nan 0.000 0.478 76 E N 3.029 122.986 120.200 -0.405 0.000 2.158 76 E HA -0.058 4.291 4.350 -0.001 0.000 0.191 76 E C 1.810 178.200 176.600 -0.349 0.000 0.982 76 E CA 0.641 56.686 56.400 -0.592 0.000 0.823 76 E CB -0.057 28.883 29.700 -1.268 0.000 0.766 76 E HN 0.699 nan 8.360 nan 0.000 0.468 77 Q N 0.958 120.666 119.800 -0.154 0.000 2.170 77 Q HA -0.177 4.163 4.340 -0.001 0.000 0.203 77 Q C 1.941 177.695 176.000 -0.411 0.000 0.976 77 Q CA 1.509 57.260 55.803 -0.087 0.000 0.858 77 Q CB -0.033 28.763 28.738 0.095 0.000 0.907 77 Q HN 0.366 nan 8.270 nan 0.000 0.433 78 E N -0.321 119.433 120.200 -0.743 0.000 2.051 78 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 78 E C 1.857 178.255 176.600 -0.337 0.000 0.991 78 E CA 1.247 57.108 56.400 -0.898 0.000 0.799 78 E CB -0.204 29.090 29.700 -0.677 0.000 0.748 78 E HN 0.460 nan 8.360 nan 0.000 0.449 79 L N 0.565 121.650 121.223 -0.230 0.000 1.994 79 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 79 L C 2.737 179.687 176.870 0.134 0.000 1.071 79 L CA 1.055 55.873 54.840 -0.037 0.000 0.745 79 L CB -0.519 41.479 42.059 -0.101 0.000 0.892 79 L HN 0.111 nan 8.230 nan 0.000 0.431 80 V N 0.049 119.972 119.914 0.015 0.000 2.282 80 V HA -0.347 3.773 4.120 -0.001 0.000 0.249 80 V C 2.069 178.268 176.094 0.176 0.000 1.057 80 V CA 2.168 64.575 62.300 0.178 0.000 1.032 80 V CB -0.559 31.313 31.823 0.082 0.000 0.645 80 V HN 0.461 nan 8.190 nan 0.000 0.447 81 D N -1.135 119.311 120.400 0.076 0.000 2.137 81 D HA -0.070 4.570 4.640 -0.001 0.000 0.202 81 D C 1.817 178.179 176.300 0.103 0.000 0.970 81 D CA 1.574 55.636 54.000 0.104 0.000 0.837 81 D CB -0.148 40.736 40.800 0.141 0.000 0.981 81 D HN 0.511 nan 8.370 nan 0.000 0.475 82 c N -0.472 118.173 118.600 0.076 0.000 3.392 82 c HA 0.269 4.838 4.570 -0.001 0.000 0.301 82 c C 1.132 175.264 174.090 0.070 0.000 1.354 82 c CA -0.734 55.638 56.329 0.072 0.000 1.732 82 c CB -0.317 42.225 42.510 0.053 0.000 2.269 82 c HN 0.103 nan 8.230 nan 0.000 0.673 83 S N 2.042 117.802 115.700 0.101 0.000 2.494 83 S HA 0.209 4.679 4.470 -0.001 0.000 0.312 83 S C 1.302 175.923 174.600 0.035 0.000 1.121 83 S CA -0.138 58.112 58.200 0.084 0.000 1.068 83 S CB 0.208 63.507 63.200 0.165 0.000 1.141 83 S HN 0.477 nan 8.310 nan 0.000 0.527 84 V N 3.901 123.829 119.914 0.022 0.000 2.759 84 V HA -0.007 4.112 4.120 -0.001 0.000 0.256 84 V C 1.966 178.046 176.094 -0.024 0.000 1.080 84 V CA 1.254 63.557 62.300 0.006 0.000 1.101 84 V CB -0.749 31.082 31.823 0.013 0.000 0.698 84 V HN 0.726 nan 8.190 nan 0.000 0.477 85 K N 0.707 121.084 120.400 -0.038 0.000 2.439 85 K HA 0.082 4.402 4.320 -0.001 0.000 0.197 85 K C 0.556 177.083 176.600 -0.122 0.000 1.041 85 K CA 0.371 56.622 56.287 -0.060 0.000 0.970 85 K CB -0.041 32.431 32.500 -0.045 0.000 0.773 85 K HN 0.591 nan 8.250 nan 0.000 0.479 86 N N 0.250 118.813 118.700 -0.227 0.000 2.592 86 N HA 0.174 4.914 4.740 -0.001 0.000 0.292 86 N C -0.370 174.981 175.510 -0.265 0.000 1.260 86 N CA -0.469 52.304 53.050 -0.461 0.000 0.910 86 N CB 0.879 38.652 38.487 -1.190 0.000 1.257 86 N HN -0.062 nan 8.380 nan 0.000 0.569 87 N N 0.082 118.620 118.700 -0.269 0.000 2.480 87 N HA 0.183 4.923 4.740 -0.001 0.000 0.281 87 N C 1.006 176.629 175.510 0.188 0.000 1.381 87 N CA -0.071 52.966 53.050 -0.022 0.000 0.903 87 N CB 0.780 39.256 38.487 -0.017 0.000 1.274 87 N HN 0.811 nan 8.380 nan 0.000 0.505 88 G N 1.288 110.265 108.800 0.294 0.000 2.660 88 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.321 88 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.321 88 G C 1.117 176.312 174.900 0.492 0.000 1.246 88 G CA 0.633 46.009 45.100 0.460 0.000 1.000 88 G HN 0.403 nan 8.290 nan 0.000 0.550 89 c N -0.089 118.687 118.600 0.293 0.000 2.456 89 c HA 0.225 4.795 4.570 -0.001 0.000 0.279 89 c C 2.261 176.345 174.090 -0.011 0.000 1.427 89 c CA 1.250 57.645 56.329 0.109 0.000 1.778 89 c CB -1.534 40.925 42.510 -0.085 0.000 1.842 89 c HN 0.462 nan 8.230 nan 0.000 0.531 90 Y N 1.312 121.688 120.300 0.126 0.000 2.529 90 Y HA 0.350 4.899 4.550 -0.001 0.000 0.290 90 Y C 1.537 177.454 175.900 0.028 0.000 1.177 90 Y CA 0.838 58.973 58.100 0.060 0.000 1.305 90 Y CB -0.529 37.944 38.460 0.022 0.000 1.047 90 Y HN 0.395 nan 8.280 nan 0.000 0.522 91 G N -1.154 107.761 108.800 0.191 0.000 2.423 91 G HA2 0.374 4.334 3.960 -0.001 0.000 0.684 91 G HA3 0.374 4.334 3.960 -0.001 0.000 0.684 91 G C -0.392 174.204 174.900 -0.508 0.000 1.309 91 G CA -0.612 44.493 45.100 0.008 0.000 0.950 91 G HN 0.636 nan 8.290 nan 0.000 0.587 92 G N -1.717 106.563 108.800 -0.868 0.000 2.490 92 G HA2 0.752 4.712 3.960 -0.001 0.000 0.308 92 G HA3 0.752 4.712 3.960 -0.001 0.000 0.308 92 G C -1.931 172.423 174.900 -0.910 0.000 1.286 92 G CA -0.394 43.927 45.100 -1.298 0.000 0.825 92 G HN 1.237 nan 8.290 nan 0.000 0.479 93 Y N -0.994 119.057 120.300 -0.415 0.000 2.512 93 Y HA 0.487 5.036 4.550 -0.000 0.000 0.348 93 Y C 1.358 177.149 175.900 -0.182 0.000 0.990 93 Y CA -0.853 57.129 58.100 -0.197 0.000 1.033 93 Y CB 2.328 40.677 38.460 -0.185 0.000 1.259 93 Y HN 0.381 nan 8.280 nan 0.000 0.461 94 I N 0.343 120.916 120.570 0.006 0.000 2.202 94 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 94 I C 2.229 178.076 176.117 -0.451 0.000 1.091 94 I CA 2.069 63.237 61.300 -0.221 0.000 1.368 94 I CB -0.315 37.642 38.000 -0.072 0.000 1.058 94 I HN 0.865 nan 8.210 nan 0.000 0.410 95 T N -0.924 113.402 114.554 -0.379 0.000 2.708 95 T HA -0.147 4.202 4.350 -0.001 0.000 0.266 95 T C 1.653 176.206 174.700 -0.246 0.000 1.037 95 T CA 1.661 63.498 62.100 -0.440 0.000 1.146 95 T CB -0.691 68.021 68.868 -0.259 0.000 0.865 95 T HN 0.207 nan 8.240 nan 0.000 0.435 96 N N 2.568 121.181 118.700 -0.143 0.000 2.149 96 N HA 0.081 4.821 4.740 -0.001 0.000 0.188 96 N C 2.145 177.597 175.510 -0.096 0.000 1.019 96 N CA 1.448 54.445 53.050 -0.088 0.000 0.857 96 N CB -0.800 37.645 38.487 -0.071 0.000 0.997 96 N HN 0.648 nan 8.380 nan 0.000 0.426 97 A N 0.193 122.918 122.820 -0.159 0.000 1.873 97 A HA -0.037 4.283 4.320 -0.001 0.000 0.215 97 A C 1.785 179.273 177.584 -0.159 0.000 1.186 97 A CA 0.925 52.902 52.037 -0.100 0.000 0.616 97 A CB -0.787 18.199 19.000 -0.023 0.000 0.823 97 A HN 0.154 nan 8.150 nan 0.000 0.442 98 F N 1.061 120.881 119.950 -0.216 0.000 2.134 98 F HA -0.145 4.382 4.527 -0.001 0.000 0.299 98 F C 2.115 177.848 175.800 -0.111 0.000 1.097 98 F CA 1.240 59.067 58.000 -0.288 0.000 1.264 98 F CB -0.857 37.685 39.000 -0.763 0.000 1.001 98 F HN 0.212 nan 8.300 nan 0.000 0.479 99 D N 0.271 120.765 120.400 0.156 0.000 2.106 99 D HA -0.188 4.452 4.640 -0.001 0.000 0.191 99 D C 1.884 178.285 176.300 0.168 0.000 0.997 99 D CA 1.678 55.860 54.000 0.303 0.000 0.834 99 D CB -0.579 40.393 40.800 0.286 0.000 0.956 99 D HN 0.201 nan 8.370 nan 0.000 0.448 100 D N -0.192 120.263 120.400 0.092 0.000 2.178 100 D HA -0.083 4.557 4.640 -0.001 0.000 0.201 100 D C 2.203 178.523 176.300 0.033 0.000 0.980 100 D CA 0.455 54.492 54.000 0.062 0.000 0.842 100 D CB -0.202 40.626 40.800 0.047 0.000 0.948 100 D HN 0.241 nan 8.370 nan 0.000 0.472 101 M N -0.198 119.418 119.600 0.027 0.000 2.108 101 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 101 M C 2.144 178.419 176.300 -0.040 0.000 1.066 101 M CA 1.186 56.484 55.300 -0.004 0.000 1.107 101 M CB -0.128 32.490 32.600 0.030 0.000 1.356 101 M HN 0.015 nan 8.290 nan 0.000 0.406 102 I N -0.157 120.367 120.570 -0.077 0.000 2.133 102 I HA -0.288 3.882 4.170 -0.001 0.000 0.238 102 I C 1.934 177.976 176.117 -0.126 0.000 1.074 102 I CA 1.207 62.382 61.300 -0.209 0.000 1.342 102 I CB -0.543 37.103 38.000 -0.590 0.000 1.053 102 I HN 0.207 nan 8.210 nan 0.000 0.404 103 D N 0.755 121.138 120.400 -0.029 0.000 2.178 103 D HA -0.120 4.519 4.640 -0.001 0.000 0.201 103 D C 2.187 178.504 176.300 0.028 0.000 0.980 103 D CA 1.253 55.285 54.000 0.054 0.000 0.842 103 D CB -0.140 40.734 40.800 0.123 0.000 0.948 103 D HN 0.308 nan 8.370 nan 0.000 0.472 104 L N -0.569 120.662 121.223 0.014 0.000 2.552 104 L HA 0.093 4.432 4.340 -0.001 0.000 0.227 104 L C 1.354 178.223 176.870 -0.001 0.000 1.146 104 L CA 0.490 55.338 54.840 0.013 0.000 0.858 104 L CB -0.092 41.974 42.059 0.013 0.000 0.969 104 L HN 0.126 nan 8.230 nan 0.000 0.451 105 G N -0.141 108.647 108.800 -0.019 0.000 2.132 105 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.228 105 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.228 105 G C 0.520 175.393 174.900 -0.046 0.000 1.000 105 G CA 0.039 45.121 45.100 -0.030 0.000 0.693 105 G HN 0.838 nan 8.290 nan 0.000 0.515 106 G N -1.731 107.036 108.800 -0.056 0.000 2.603 106 G HA2 0.190 4.150 3.960 -0.001 0.000 0.686 106 G HA3 0.190 4.150 3.960 -0.001 0.000 0.686 106 G C -0.184 174.660 174.900 -0.094 0.000 1.286 106 G CA -0.397 44.653 45.100 -0.084 0.000 0.871 106 G HN 1.148 nan 8.290 nan 0.000 0.568 107 L N -0.553 120.568 121.223 -0.171 0.000 2.439 107 L HA 0.501 4.841 4.340 -0.001 0.000 0.261 107 L C 1.032 177.890 176.870 -0.019 0.000 1.153 107 L CA -0.772 53.949 54.840 -0.198 0.000 0.808 107 L CB 0.987 42.737 42.059 -0.515 0.000 1.126 107 L HN 0.763 nan 8.230 nan 0.000 0.460 108 c N 0.054 118.683 118.600 0.048 0.000 2.349 108 c HA 0.435 5.005 4.570 -0.001 0.000 0.361 108 c C 0.679 174.927 174.090 0.264 0.000 1.189 108 c CA -0.948 55.503 56.329 0.204 0.000 2.155 108 c CB 1.278 43.915 42.510 0.211 0.000 2.336 108 c HN 0.878 nan 8.230 nan 0.000 0.540 109 S N 0.736 116.631 115.700 0.324 0.000 2.572 109 S HA 0.052 4.522 4.470 -0.001 0.000 0.279 109 S C 0.748 175.436 174.600 0.148 0.000 1.341 109 S CA -0.065 58.266 58.200 0.219 0.000 1.043 109 S CB 0.529 63.848 63.200 0.199 0.000 0.887 109 S HN 0.856 nan 8.310 nan 0.000 0.516 110 Q N 1.057 120.897 119.800 0.066 0.000 2.152 110 Q HA -0.225 4.115 4.340 -0.001 0.000 0.206 110 Q C 1.291 177.340 176.000 0.083 0.000 0.985 110 Q CA 2.274 58.107 55.803 0.050 0.000 0.863 110 Q CB -0.255 28.472 28.738 -0.018 0.000 0.904 110 Q HN 0.941 nan 8.270 nan 0.000 0.422 111 D N -0.108 120.333 120.400 0.069 0.000 2.149 111 D HA -0.171 4.469 4.640 -0.001 0.000 0.201 111 D C 1.137 177.488 176.300 0.086 0.000 0.972 111 D CA 0.984 55.024 54.000 0.068 0.000 0.835 111 D CB -0.510 40.318 40.800 0.046 0.000 0.966 111 D HN 0.272 nan 8.370 nan 0.000 0.476 112 D N -0.563 119.907 120.400 0.116 0.000 2.144 112 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 112 D C 0.066 176.443 176.300 0.129 0.000 0.978 112 D CA 0.850 54.919 54.000 0.114 0.000 0.833 112 D CB -0.083 40.806 40.800 0.148 0.000 0.961 112 D HN 0.361 nan 8.370 nan 0.000 0.470 113 Y N 0.494 120.825 120.300 0.052 0.000 2.662 113 Y HA 0.262 4.811 4.550 -0.001 0.000 0.358 113 Y C -2.473 173.459 175.900 0.053 0.000 1.041 113 Y CA -2.384 55.744 58.100 0.046 0.000 1.184 113 Y CB 1.591 40.078 38.460 0.045 0.000 1.114 113 Y HN -0.146 nan 8.280 nan 0.000 0.650 114 P HA -0.025 nan 4.420 nan 0.000 0.274 114 P C -1.110 176.334 177.300 0.240 0.000 1.237 114 P CA 0.019 63.238 63.100 0.199 0.000 0.793 114 P CB 0.749 32.523 31.700 0.123 0.000 0.977 115 Y N 2.184 122.530 120.300 0.077 0.000 2.465 115 Y HA 0.237 4.786 4.550 -0.001 0.000 0.331 115 Y C 0.967 176.913 175.900 0.077 0.000 1.102 115 Y CA -0.033 58.109 58.100 0.071 0.000 1.358 115 Y CB 0.261 38.772 38.460 0.086 0.000 1.213 115 Y HN 0.145 nan 8.280 nan 0.000 0.525 116 V N 2.782 122.449 119.914 -0.412 0.000 3.070 116 V HA 0.220 4.340 4.120 -0.001 0.000 0.345 116 V C 0.894 176.694 176.094 -0.490 0.000 1.403 116 V CA 0.198 62.300 62.300 -0.330 0.000 1.155 116 V CB -1.079 30.670 31.823 -0.123 0.000 1.140 116 V HN 1.048 nan 8.190 nan 0.000 0.505 117 S N 3.052 118.103 115.700 -1.081 0.000 4.135 117 S HA -0.461 4.009 4.470 -0.001 0.000 0.538 117 S C 1.207 175.660 174.600 -0.246 0.000 1.522 117 S CA 2.595 60.385 58.200 -0.682 0.000 3.869 117 S CB -2.107 60.901 63.200 -0.320 0.000 1.628 117 S HN 1.423 nan 8.310 nan 0.000 0.492 118 N N 2.282 120.900 118.700 -0.137 0.000 2.449 118 N HA 0.266 5.006 4.740 -0.001 0.000 0.191 118 N C 0.237 175.716 175.510 -0.051 0.000 1.161 118 N CA 0.365 53.372 53.050 -0.073 0.000 0.863 118 N CB -0.773 37.673 38.487 -0.068 0.000 0.980 118 N HN 0.687 nan 8.380 nan 0.000 0.458 119 L N 2.054 123.233 121.223 -0.074 0.000 2.477 119 L HA 0.297 4.637 4.340 -0.001 0.000 0.272 119 L C -2.332 174.532 176.870 -0.010 0.000 1.157 119 L CA -1.897 52.918 54.840 -0.041 0.000 0.889 119 L CB -0.087 41.940 42.059 -0.053 0.000 1.158 119 L HN 0.011 nan 8.230 nan 0.000 0.473 120 P HA 0.208 nan 4.420 nan 0.000 0.271 120 P C -1.272 176.049 177.300 0.035 0.000 1.226 120 P CA -0.032 63.089 63.100 0.036 0.000 0.765 120 P CB 0.530 32.255 31.700 0.041 0.000 0.835 121 E N 1.472 121.704 120.200 0.053 0.000 2.321 121 E HA 0.304 4.653 4.350 -0.001 0.000 0.281 121 E C -0.850 175.801 176.600 0.085 0.000 0.910 121 E CA -0.650 55.787 56.400 0.062 0.000 0.770 121 E CB 1.442 31.186 29.700 0.073 0.000 1.225 121 E HN 0.441 nan 8.360 nan 0.000 0.417 122 T N 0.134 114.731 114.554 0.072 0.000 2.904 122 T HA 0.199 4.548 4.350 -0.001 0.000 0.290 122 T C 0.572 175.344 174.700 0.120 0.000 1.018 122 T CA -0.724 61.424 62.100 0.079 0.000 1.075 122 T CB 1.018 69.917 68.868 0.050 0.000 0.986 122 T HN 0.541 nan 8.240 nan 0.000 0.523 123 c N 3.538 122.216 118.600 0.129 0.000 2.633 123 c HA 0.395 4.964 4.570 -0.001 0.000 0.415 123 c C 0.399 174.571 174.090 0.136 0.000 1.393 123 c CA -0.010 56.426 56.329 0.178 0.000 1.700 123 c CB -1.742 40.845 42.510 0.129 0.000 2.541 123 c HN 0.984 nan 8.230 nan 0.000 0.603 124 N N 4.633 123.431 118.700 0.164 0.000 2.685 124 N HA 0.275 5.015 4.740 -0.001 0.000 0.252 124 N C 0.153 175.696 175.510 0.055 0.000 1.261 124 N CA -0.362 52.710 53.050 0.038 0.000 0.768 124 N CB 0.448 38.890 38.487 -0.075 0.000 1.304 124 N HN 0.723 nan 8.380 nan 0.000 0.536 125 L N 1.371 122.667 121.223 0.121 0.000 2.552 125 L HA 0.110 4.450 4.340 -0.001 0.000 0.227 125 L C 1.920 178.830 176.870 0.065 0.000 1.146 125 L CA 0.519 55.443 54.840 0.140 0.000 0.858 125 L CB 0.031 42.160 42.059 0.116 0.000 0.969 125 L HN 0.373 nan 8.230 nan 0.000 0.451 126 K N 0.738 121.152 120.400 0.024 0.000 2.211 126 K HA -0.175 4.144 4.320 -0.001 0.000 0.204 126 K C 2.043 178.638 176.600 -0.008 0.000 1.047 126 K CA 1.182 57.473 56.287 0.006 0.000 0.935 126 K CB -0.075 32.422 32.500 -0.005 0.000 0.728 126 K HN 0.429 nan 8.250 nan 0.000 0.452 127 R N 0.117 120.592 120.500 -0.042 0.000 2.299 127 R HA 0.060 4.399 4.340 -0.001 0.000 0.197 127 R C 0.119 176.419 176.300 -0.001 0.000 0.971 127 R CA 0.216 56.279 56.100 -0.062 0.000 1.030 127 R CB -0.407 29.788 30.300 -0.174 0.000 0.932 127 R HN -0.030 nan 8.270 nan 0.000 0.477 128 c N 2.501 121.136 118.600 0.058 0.000 2.514 128 c HA 0.294 4.864 4.570 -0.001 0.000 0.392 128 c C 1.065 175.194 174.090 0.066 0.000 1.294 128 c CA -0.974 55.417 56.329 0.104 0.000 1.957 128 c CB 0.581 43.178 42.510 0.145 0.000 2.541 128 c HN 0.528 nan 8.230 nan 0.000 0.569 129 N N 1.743 120.485 118.700 0.070 0.000 2.288 129 N HA 0.009 4.748 4.740 -0.001 0.000 0.199 129 N C 0.503 176.027 175.510 0.023 0.000 1.043 129 N CA 0.187 53.263 53.050 0.045 0.000 0.947 129 N CB -0.385 38.132 38.487 0.049 0.000 1.140 129 N HN 0.740 nan 8.380 nan 0.000 0.490 130 E N 0.809 121.025 120.200 0.028 0.000 2.408 130 E HA 0.185 4.534 4.350 -0.001 0.000 0.259 130 E C -0.473 176.025 176.600 -0.170 0.000 1.110 130 E CA 0.125 56.469 56.400 -0.095 0.000 0.929 130 E CB 0.709 30.354 29.700 -0.092 0.000 0.971 130 E HN 0.136 nan 8.360 nan 0.000 0.438 131 R N 1.497 121.758 120.500 -0.400 0.000 2.725 131 R HA 0.353 4.693 4.340 -0.001 0.000 0.277 131 R C -1.538 174.395 176.300 -0.612 0.000 0.987 131 R CA -0.670 55.225 56.100 -0.342 0.000 0.901 131 R CB 1.396 31.615 30.300 -0.136 0.000 1.207 131 R HN 0.446 nan 8.270 nan 0.000 0.463 132 Y N 0.657 120.840 120.300 -0.194 0.000 2.363 132 Y HA 0.241 4.791 4.550 -0.001 0.000 0.325 132 Y C 0.475 176.209 175.900 -0.277 0.000 0.984 132 Y CA -0.839 57.083 58.100 -0.297 0.000 1.248 132 Y CB 1.985 39.958 38.460 -0.812 0.000 1.116 132 Y HN 0.556 nan 8.280 nan 0.000 0.470 133 T N 1.393 115.957 114.554 0.016 0.000 2.902 133 T HA 0.804 5.154 4.350 -0.001 0.000 0.280 133 T C -0.149 174.594 174.700 0.071 0.000 0.992 133 T CA -0.707 61.392 62.100 -0.002 0.000 1.015 133 T CB 1.223 70.076 68.868 -0.025 0.000 1.044 133 T HN 0.562 nan 8.240 nan 0.000 0.520 134 I N -1.431 119.144 120.570 0.008 0.000 2.693 134 I HA 0.580 4.749 4.170 -0.001 0.000 0.303 134 I C 0.993 177.083 176.117 -0.045 0.000 1.025 134 I CA -1.318 59.984 61.300 0.003 0.000 1.086 134 I CB 2.227 40.224 38.000 -0.006 0.000 1.268 134 I HN 0.728 nan 8.210 nan 0.000 0.440 135 K N 2.284 122.657 120.400 -0.045 0.000 2.067 135 K HA 0.093 4.413 4.320 -0.001 0.000 0.203 135 K C 0.578 177.141 176.600 -0.061 0.000 1.048 135 K CA 1.360 57.616 56.287 -0.052 0.000 0.954 135 K CB 0.213 32.695 32.500 -0.030 0.000 0.737 135 K HN 0.953 nan 8.250 nan 0.000 0.444 136 S N -1.936 113.739 115.700 -0.042 0.000 2.757 136 S HA 0.426 4.896 4.470 -0.001 0.000 0.285 136 S C -1.436 173.160 174.600 -0.006 0.000 1.196 136 S CA -0.987 57.189 58.200 -0.040 0.000 0.856 136 S CB 0.893 64.054 63.200 -0.066 0.000 1.212 136 S HN 0.276 nan 8.310 nan 0.000 0.516 137 Y N -1.863 118.369 120.300 -0.115 0.000 2.597 137 Y HA 0.870 5.419 4.550 -0.000 0.000 0.340 137 Y C -1.292 174.605 175.900 -0.005 0.000 1.097 137 Y CA -1.365 56.623 58.100 -0.188 0.000 1.037 137 Y CB 1.104 39.300 38.460 -0.441 0.000 1.305 137 Y HN 0.760 nan 8.280 nan 0.000 0.463 138 V N 1.912 121.919 119.914 0.154 0.000 2.604 138 V HA 0.619 4.739 4.120 -0.001 0.000 0.305 138 V C -0.561 175.710 176.094 0.295 0.000 1.043 138 V CA -0.484 61.914 62.300 0.163 0.000 0.888 138 V CB 1.908 33.783 31.823 0.086 0.000 0.995 138 V HN 1.037 nan 8.190 nan 0.000 0.429 139 S N 6.921 122.762 115.700 0.235 0.000 2.528 139 S HA 0.516 4.985 4.470 -0.001 0.000 0.277 139 S C -0.413 174.123 174.600 -0.106 0.000 1.297 139 S CA -0.664 57.469 58.200 -0.110 0.000 1.052 139 S CB 0.212 63.377 63.200 -0.059 0.000 0.917 139 S HN 0.547 nan 8.310 nan 0.000 0.492 140 I N 6.512 126.949 120.570 -0.223 0.000 2.321 140 I HA 0.365 4.535 4.170 -0.001 0.000 0.291 140 I C -2.182 173.846 176.117 -0.149 0.000 0.998 140 I CA -2.815 58.361 61.300 -0.207 0.000 1.227 140 I CB 0.606 38.523 38.000 -0.139 0.000 1.368 140 I HN 0.434 nan 8.210 nan 0.000 0.466 141 P HA 0.093 nan 4.420 nan 0.000 0.269 141 P C 0.438 177.635 177.300 -0.172 0.000 1.209 141 P CA -0.090 62.882 63.100 -0.214 0.000 0.776 141 P CB 0.945 32.476 31.700 -0.283 0.000 0.876 142 D N 1.055 121.301 120.400 -0.258 0.000 2.310 142 D HA -0.134 4.506 4.640 -0.001 0.000 0.212 142 D C 0.854 176.791 176.300 -0.605 0.000 0.965 142 D CA 1.192 54.856 54.000 -0.560 0.000 0.879 142 D CB -0.160 40.407 40.800 -0.387 0.000 0.921 142 D HN 0.554 nan 8.370 nan 0.000 0.510 143 D N -0.155 120.020 120.400 -0.375 0.000 2.325 143 D HA -0.006 4.634 4.640 -0.001 0.000 0.225 143 D C 0.759 177.054 176.300 -0.009 0.000 1.096 143 D CA 0.060 53.893 54.000 -0.277 0.000 0.844 143 D CB 0.164 40.674 40.800 -0.483 0.000 0.925 143 D HN -0.032 nan 8.370 nan 0.000 0.513 144 K N -0.743 119.616 120.400 -0.069 0.000 2.644 144 K HA 0.223 4.542 4.320 -0.001 0.000 0.198 144 K C 0.429 177.154 176.600 0.208 0.000 1.113 144 K CA -0.332 55.975 56.287 0.034 0.000 1.073 144 K CB 0.229 32.618 32.500 -0.184 0.000 0.811 144 K HN -0.171 nan 8.250 nan 0.000 0.508 145 F N 1.396 121.341 119.950 -0.008 0.000 2.146 145 F HA -0.049 4.478 4.527 -0.001 0.000 0.298 145 F C 1.620 177.466 175.800 0.076 0.000 1.096 145 F CA 1.154 59.148 58.000 -0.009 0.000 1.275 145 F CB -0.173 38.759 39.000 -0.114 0.000 1.008 145 F HN -0.012 nan 8.300 nan 0.000 0.480 146 K N 0.098 120.623 120.400 0.209 0.000 2.026 146 K HA -0.210 4.109 4.320 -0.001 0.000 0.208 146 K C 2.013 178.655 176.600 0.071 0.000 1.048 146 K CA 1.531 57.757 56.287 -0.102 0.000 0.929 146 K CB -0.364 31.807 32.500 -0.550 0.000 0.713 146 K HN 0.270 nan 8.250 nan 0.000 0.439 147 E N 0.947 121.233 120.200 0.142 0.000 2.038 147 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 147 E C 1.999 178.799 176.600 0.333 0.000 1.000 147 E CA 1.274 57.836 56.400 0.270 0.000 0.803 147 E CB -0.073 29.826 29.700 0.333 0.000 0.750 147 E HN 0.307 nan 8.360 nan 0.000 0.448 148 A N 0.961 123.983 122.820 0.336 0.000 1.877 148 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 148 A C 2.244 179.984 177.584 0.260 0.000 1.186 148 A CA 1.344 53.576 52.037 0.324 0.000 0.620 148 A CB -0.770 18.386 19.000 0.259 0.000 0.822 148 A HN 0.331 nan 8.150 nan 0.000 0.443 149 L N -1.226 120.166 121.223 0.281 0.000 2.012 149 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 149 L C 2.801 179.959 176.870 0.479 0.000 1.073 149 L CA 1.890 56.988 54.840 0.429 0.000 0.748 149 L CB -0.382 42.006 42.059 0.548 0.000 0.891 149 L HN 0.376 nan 8.230 nan 0.000 0.431 150 R N -0.607 119.959 120.500 0.110 0.000 2.092 150 R HA -0.165 4.174 4.340 -0.001 0.000 0.231 150 R C 1.788 177.872 176.300 -0.360 0.000 1.119 150 R CA 1.844 57.674 56.100 -0.451 0.000 0.970 150 R CB -0.396 29.381 30.300 -0.872 0.000 0.864 150 R HN 0.420 nan 8.270 nan 0.000 0.440 151 Y N -2.128 118.291 120.300 0.198 0.000 2.498 151 Y HA 0.192 4.742 4.550 -0.001 0.000 0.259 151 Y C 1.270 177.312 175.900 0.235 0.000 1.086 151 Y CA -0.326 57.895 58.100 0.201 0.000 1.287 151 Y CB 0.447 38.988 38.460 0.136 0.000 1.146 151 Y HN -0.066 nan 8.280 nan 0.000 0.523 152 L N -1.087 120.294 121.223 0.264 0.000 2.349 152 L HA 0.482 4.822 4.340 -0.001 0.000 0.200 152 L C 1.064 177.942 176.870 0.013 0.000 1.064 152 L CA 1.282 56.140 54.840 0.031 0.000 0.821 152 L CB -0.427 41.593 42.059 -0.064 0.000 1.027 152 L HN 0.221 nan 8.230 nan 0.000 0.476 153 G N -1.938 106.909 108.800 0.079 0.000 2.343 153 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.465 153 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.465 153 G C -2.894 171.921 174.900 -0.142 0.000 1.282 153 G CA -1.109 43.840 45.100 -0.251 0.000 0.996 153 G HN -0.143 nan 8.290 nan 0.000 0.521 154 P HA 0.291 nan 4.420 nan 0.000 0.263 154 P C -0.067 177.209 177.300 -0.039 0.000 1.175 154 P CA 0.349 63.406 63.100 -0.072 0.000 0.761 154 P CB 0.257 31.902 31.700 -0.091 0.000 0.794 155 I N 1.409 121.957 120.570 -0.036 0.000 2.354 155 I HA 0.188 4.358 4.170 -0.001 0.000 0.292 155 I C 0.710 176.797 176.117 -0.050 0.000 0.989 155 I CA -0.604 60.649 61.300 -0.079 0.000 1.188 155 I CB 1.524 39.372 38.000 -0.253 0.000 1.342 155 I HN 0.220 nan 8.210 nan 0.000 0.457 156 S N 7.731 123.465 115.700 0.056 0.000 2.481 156 S HA 0.538 5.008 4.470 -0.001 0.000 0.276 156 S C -0.420 174.198 174.600 0.030 0.000 1.247 156 S CA -0.444 57.799 58.200 0.073 0.000 1.053 156 S CB -0.211 63.118 63.200 0.214 0.000 0.925 156 S HN 0.484 nan 8.310 nan 0.000 0.491 157 I N 2.149 122.684 120.570 -0.058 0.000 2.730 157 I HA 0.692 4.862 4.170 -0.001 0.000 0.298 157 I C -0.067 176.001 176.117 -0.082 0.000 1.089 157 I CA -0.937 60.312 61.300 -0.085 0.000 1.041 157 I CB 2.241 40.134 38.000 -0.179 0.000 1.235 157 I HN 0.530 nan 8.210 nan 0.000 0.423 158 S N 5.465 121.144 115.700 -0.034 0.000 2.617 158 S HA 0.780 5.250 4.470 -0.001 0.000 0.269 158 S C -0.419 174.132 174.600 -0.081 0.000 1.292 158 S CA -0.520 57.654 58.200 -0.044 0.000 1.010 158 S CB 1.595 64.809 63.200 0.024 0.000 0.944 158 S HN 0.843 nan 8.310 nan 0.000 0.536 159 I N -0.182 120.324 120.570 -0.105 0.000 2.841 159 I HA 0.573 4.743 4.170 -0.001 0.000 0.298 159 I C -1.255 174.796 176.117 -0.111 0.000 1.304 159 I CA -1.050 60.165 61.300 -0.141 0.000 1.019 159 I CB 1.898 39.737 38.000 -0.268 0.000 1.282 159 I HN 0.910 nan 8.210 nan 0.000 0.432 160 A N 6.201 128.953 122.820 -0.113 0.000 2.621 160 A HA 0.786 5.105 4.320 -0.001 0.000 0.329 160 A C -0.079 177.414 177.584 -0.152 0.000 1.458 160 A CA -0.205 51.785 52.037 -0.078 0.000 1.052 160 A CB -0.063 18.921 19.000 -0.028 0.000 1.142 160 A HN 0.786 nan 8.150 nan 0.000 0.523 161 A N 2.419 125.131 122.820 -0.181 0.000 2.331 161 A HA 0.678 4.998 4.320 -0.001 0.000 0.283 161 A C 0.792 178.371 177.584 -0.009 0.000 1.142 161 A CA 0.218 52.104 52.037 -0.252 0.000 0.812 161 A CB 0.245 19.136 19.000 -0.182 0.000 1.074 161 A HN 1.458 nan 8.150 nan 0.000 0.497 162 S N 0.769 116.533 115.700 0.106 0.000 2.766 162 S HA 0.486 4.955 4.470 -0.001 0.000 0.307 162 S C 0.569 175.231 174.600 0.104 0.000 1.121 162 S CA 0.047 58.320 58.200 0.122 0.000 0.980 162 S CB 1.054 64.358 63.200 0.174 0.000 1.159 162 S HN 0.703 nan 8.310 nan 0.000 0.546 163 D N 0.609 121.016 120.400 0.013 0.000 2.117 163 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 163 D C 0.983 177.188 176.300 -0.159 0.000 0.987 163 D CA 1.431 55.314 54.000 -0.195 0.000 0.829 163 D CB -0.885 39.882 40.800 -0.055 0.000 0.961 163 D HN 0.514 nan 8.370 nan 0.000 0.460 164 D N -0.342 120.156 120.400 0.164 0.000 2.133 164 D HA -0.176 4.463 4.640 -0.001 0.000 0.195 164 D C 1.745 178.346 176.300 0.501 0.000 0.997 164 D CA 0.686 54.883 54.000 0.329 0.000 0.840 164 D CB -0.619 40.366 40.800 0.308 0.000 0.947 164 D HN 0.263 nan 8.370 nan 0.000 0.452 165 F N 1.447 121.616 119.950 0.366 0.000 2.146 165 F HA -0.123 4.404 4.527 -0.001 0.000 0.298 165 F C 2.299 178.469 175.800 0.617 0.000 1.096 165 F CA 1.422 59.667 58.000 0.408 0.000 1.275 165 F CB -0.136 39.016 39.000 0.253 0.000 1.008 165 F HN -0.070 nan 8.300 nan 0.000 0.480 166 A N -0.232 122.839 122.820 0.418 0.000 1.940 166 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 166 A C 1.632 179.399 177.584 0.305 0.000 1.176 166 A CA 1.622 53.733 52.037 0.124 0.000 0.631 166 A CB -1.262 17.391 19.000 -0.578 0.000 0.814 166 A HN 0.397 nan 8.150 nan 0.000 0.446 167 F N -2.039 118.131 119.950 0.367 0.000 2.732 167 F HA 0.225 4.752 4.527 -0.001 0.000 0.303 167 F C 0.579 176.468 175.800 0.148 0.000 1.110 167 F CA -1.433 56.699 58.000 0.220 0.000 1.355 167 F CB -1.337 37.749 39.000 0.144 0.000 1.081 167 F HN 0.312 nan 8.300 nan 0.000 0.565 168 Y N 2.076 122.453 120.300 0.129 0.000 2.465 168 Y HA 0.306 4.856 4.550 -0.000 0.000 0.331 168 Y C 0.992 176.556 175.900 -0.560 0.000 1.102 168 Y CA 0.015 57.998 58.100 -0.195 0.000 1.358 168 Y CB 0.423 38.688 38.460 -0.324 0.000 1.213 168 Y HN -0.129 nan 8.280 nan 0.000 0.525 169 R N 4.470 124.391 120.500 -0.965 0.000 2.616 169 R HA 0.332 4.672 4.340 -0.001 0.000 0.427 169 R C -0.391 175.395 176.300 -0.857 0.000 1.030 169 R CA 0.176 55.800 56.100 -0.792 0.000 1.133 169 R CB 0.424 30.510 30.300 -0.357 0.000 1.444 169 R HN 0.998 nan 8.270 nan 0.000 0.578 170 G N -0.753 107.156 108.800 -1.485 0.000 2.484 170 G HA2 0.309 4.269 3.960 -0.001 0.000 0.685 170 G HA3 0.309 4.269 3.960 -0.001 0.000 0.685 170 G C -0.113 174.596 174.900 -0.319 0.000 1.294 170 G CA -0.119 44.529 45.100 -0.754 0.000 0.879 170 G HN 0.540 nan 8.290 nan 0.000 0.646 171 G N -0.931 107.856 108.800 -0.021 0.000 2.631 171 G HA2 0.369 4.329 3.960 -0.001 0.000 0.504 171 G HA3 0.369 4.329 3.960 -0.001 0.000 0.504 171 G C -0.149 174.911 174.900 0.267 0.000 1.306 171 G CA 0.162 45.328 45.100 0.112 0.000 0.897 171 G HN 2.105 nan 8.290 nan 0.000 0.520 172 F N 1.361 121.348 119.950 0.062 0.000 2.494 172 F HA 0.540 5.066 4.527 -0.001 0.000 0.369 172 F C 0.727 176.600 175.800 0.123 0.000 1.098 172 F CA -0.456 57.552 58.000 0.013 0.000 1.154 172 F CB 0.070 38.992 39.000 -0.130 0.000 1.103 172 F HN 0.578 nan 8.300 nan 0.000 0.549 173 Y N 7.015 127.075 120.300 -0.400 0.000 2.496 173 Y HA 0.137 4.687 4.550 -0.001 0.000 0.334 173 Y C 0.450 176.197 175.900 -0.255 0.000 1.080 173 Y CA -0.148 57.786 58.100 -0.276 0.000 1.355 173 Y CB 0.395 38.599 38.460 -0.426 0.000 1.193 173 Y HN 0.691 nan 8.280 nan 0.000 0.523 174 D N 3.018 123.073 120.400 -0.575 0.000 2.620 174 D HA 0.203 4.842 4.640 -0.001 0.000 0.260 174 D C 0.443 176.436 176.300 -0.511 0.000 1.367 174 D CA -0.194 53.572 54.000 -0.390 0.000 0.805 174 D CB -0.282 40.496 40.800 -0.036 0.000 1.096 174 D HN 0.623 nan 8.370 nan 0.000 0.488 175 G N -0.100 108.032 108.800 -1.112 0.000 2.588 175 G HA2 0.379 4.338 3.960 -0.001 0.000 0.281 175 G HA3 0.379 4.338 3.960 -0.001 0.000 0.281 175 G C 0.026 174.803 174.900 -0.205 0.000 1.236 175 G CA -0.570 44.216 45.100 -0.523 0.000 0.969 175 G HN 0.082 nan 8.290 nan 0.000 0.504 176 E N -1.742 118.481 120.200 0.039 0.000 2.405 176 E HA 0.300 4.649 4.350 -0.001 0.000 0.253 176 E C -0.367 176.357 176.600 0.207 0.000 1.257 176 E CA -0.258 56.206 56.400 0.108 0.000 0.960 176 E CB 0.851 30.608 29.700 0.095 0.000 1.077 176 E HN 0.327 nan 8.360 nan 0.000 0.512 177 C N 0.404 119.793 119.300 0.149 0.000 2.399 177 C HA 0.586 5.045 4.460 -0.001 0.000 0.348 177 C C 0.798 175.837 174.990 0.081 0.000 1.183 177 C CA -0.714 58.378 59.018 0.123 0.000 2.023 177 C CB 0.967 28.763 27.740 0.094 0.000 2.361 177 C HN 0.800 nan 8.230 nan 0.000 0.521 178 G N 0.279 109.106 108.800 0.044 0.000 2.599 178 G HA2 0.459 4.418 3.960 -0.001 0.000 0.264 178 G HA3 0.459 4.418 3.960 -0.001 0.000 0.264 178 G C 0.726 175.643 174.900 0.029 0.000 1.200 178 G CA 0.316 45.435 45.100 0.031 0.000 0.896 178 G HN 1.112 nan 8.290 nan 0.000 0.536 179 A N -0.584 122.253 122.820 0.028 0.000 2.208 179 A HA 0.646 4.966 4.320 -0.001 0.000 0.209 179 A C 1.121 178.720 177.584 0.025 0.000 1.161 179 A CA 1.428 53.481 52.037 0.028 0.000 0.782 179 A CB -0.288 18.728 19.000 0.028 0.000 0.816 179 A HN 1.960 nan 8.150 nan 0.000 0.477 180 A N -0.959 121.874 122.820 0.021 0.000 2.599 180 A HA 0.602 4.922 4.320 -0.001 0.000 0.294 180 A C -3.325 174.270 177.584 0.019 0.000 1.055 180 A CA -1.226 50.825 52.037 0.023 0.000 0.683 180 A CB 0.285 19.301 19.000 0.027 0.000 1.278 180 A HN -0.033 nan 8.150 nan 0.000 0.412 181 P HA 0.198 nan 4.420 nan 0.000 0.264 181 P C -0.122 177.195 177.300 0.027 0.000 1.193 181 P CA 0.417 63.529 63.100 0.020 0.000 0.763 181 P CB 0.403 32.124 31.700 0.035 0.000 0.810 182 N N 0.403 119.124 118.700 0.034 0.000 2.036 182 N HA 0.060 4.799 4.740 -0.001 0.000 0.228 182 N C -0.504 175.080 175.510 0.123 0.000 1.368 182 N CA 0.069 53.151 53.050 0.053 0.000 0.846 182 N CB 0.008 38.517 38.487 0.036 0.000 1.145 182 N HN 0.378 nan 8.380 nan 0.000 0.502 183 H N 0.289 119.339 119.070 -0.033 0.000 3.008 183 H HA 0.816 5.372 4.556 -0.001 0.000 0.354 183 H C -1.855 173.434 175.328 -0.065 0.000 1.252 183 H CA -0.559 55.467 56.048 -0.037 0.000 1.117 183 H CB 1.861 31.580 29.762 -0.071 0.000 1.857 183 H HN 0.232 nan 8.280 nan 0.000 0.547 184 A N 2.459 125.031 122.820 -0.413 0.000 2.374 184 A HA 0.719 5.039 4.320 -0.001 0.000 0.305 184 A C -0.893 176.297 177.584 -0.656 0.000 1.053 184 A CA 0.108 51.920 52.037 -0.376 0.000 0.726 184 A CB 0.613 19.550 19.000 -0.105 0.000 1.229 184 A HN 0.962 nan 8.150 nan 0.000 0.431 185 V N -0.311 119.322 119.914 -0.468 0.000 3.084 185 V HA 0.825 4.944 4.120 -0.001 0.000 0.311 185 V C -0.793 175.176 176.094 -0.208 0.000 1.311 185 V CA -1.014 61.044 62.300 -0.403 0.000 1.062 185 V CB 1.488 33.054 31.823 -0.428 0.000 1.113 185 V HN 0.729 nan 8.190 nan 0.000 0.468 186 I N 1.043 121.529 120.570 -0.141 0.000 2.499 186 I HA 0.441 4.611 4.170 -0.001 0.000 0.288 186 I C -0.836 175.276 176.117 -0.007 0.000 1.048 186 I CA -0.510 60.753 61.300 -0.062 0.000 1.062 186 I CB 1.998 39.984 38.000 -0.023 0.000 1.238 186 I HN 0.456 nan 8.210 nan 0.000 0.426 187 L N 6.447 127.656 121.223 -0.022 0.000 2.313 187 L HA 0.203 4.542 4.340 -0.001 0.000 0.282 187 L C 1.055 178.019 176.870 0.158 0.000 1.092 187 L CA -0.248 54.621 54.840 0.049 0.000 0.831 187 L CB 1.121 43.124 42.059 -0.092 0.000 1.159 187 L HN 0.602 nan 8.230 nan 0.000 0.442 188 V N -0.407 119.666 119.914 0.265 0.000 3.528 188 V HA 0.663 4.782 4.120 -0.001 0.000 0.294 188 V C 0.584 176.941 176.094 0.437 0.000 1.404 188 V CA 0.507 63.015 62.300 0.346 0.000 1.065 188 V CB 0.145 32.166 31.823 0.331 0.000 0.904 188 V HN 0.872 nan 8.190 nan 0.000 0.435 189 G N 0.042 109.076 108.800 0.391 0.000 2.323 189 G HA2 0.503 4.462 3.960 -0.001 0.000 0.291 189 G HA3 0.503 4.462 3.960 -0.001 0.000 0.291 189 G C -1.685 173.454 174.900 0.400 0.000 1.278 189 G CA -0.167 45.115 45.100 0.304 0.000 0.860 189 G HN 0.905 nan 8.290 nan 0.000 0.504 190 Y N -2.051 118.322 120.300 0.123 0.000 2.625 190 Y HA 0.895 5.445 4.550 -0.001 0.000 0.338 190 Y C 0.231 175.968 175.900 -0.272 0.000 1.123 190 Y CA -0.767 57.279 58.100 -0.091 0.000 1.046 190 Y CB 1.490 39.848 38.460 -0.170 0.000 1.299 190 Y HN 1.461 nan 8.280 nan 0.000 0.464 191 G N 1.272 109.701 108.800 -0.619 0.000 2.663 191 G HA2 0.597 4.557 3.960 -0.001 0.000 0.299 191 G HA3 0.597 4.557 3.960 -0.001 0.000 0.299 191 G C -2.187 172.183 174.900 -0.884 0.000 1.372 191 G CA -1.105 43.570 45.100 -0.709 0.000 0.781 191 G HN 0.707 nan 8.290 nan 0.000 0.491 192 M N 0.440 119.798 119.600 -0.402 0.000 2.322 192 M HA 0.507 4.987 4.480 -0.001 0.000 0.286 192 M C -1.761 174.588 176.300 0.082 0.000 1.111 192 M CA -0.474 54.675 55.300 -0.252 0.000 0.941 192 M CB 2.135 34.499 32.600 -0.394 0.000 1.671 192 M HN 0.576 nan 8.290 nan 0.000 0.470 193 K N 2.127 122.690 120.400 0.272 0.000 2.328 193 K HA 0.520 4.840 4.320 -0.001 0.000 0.246 193 K C -1.473 175.209 176.600 0.136 0.000 0.955 193 K CA -0.790 55.636 56.287 0.231 0.000 0.817 193 K CB 1.748 34.441 32.500 0.323 0.000 1.208 193 K HN 0.530 nan 8.250 nan 0.000 0.432 194 D N 1.948 122.388 120.400 0.066 0.000 2.313 194 D HA 0.240 4.880 4.640 -0.001 0.000 0.239 194 D C -0.114 176.195 176.300 0.015 0.000 1.142 194 D CA -0.184 53.835 54.000 0.032 0.000 0.847 194 D CB 0.668 41.471 40.800 0.005 0.000 1.082 194 D HN 0.115 nan 8.370 nan 0.000 0.480 205 K N 1.799 122.230 120.400 0.052 0.000 2.326 205 K HA 0.310 4.630 4.320 -0.001 0.000 0.275 205 K C -0.633 176.014 176.600 0.080 0.000 1.018 205 K CA -0.007 56.266 56.287 -0.023 0.000 0.962 205 K CB 0.629 33.036 32.500 -0.154 0.000 0.953 205 K HN 0.274 nan 8.250 nan 0.000 0.475 206 F N 3.792 123.669 119.950 -0.121 0.000 2.496 206 F HA 0.292 4.819 4.527 -0.001 0.000 0.341 206 F C -1.415 174.393 175.800 0.013 0.000 1.134 206 F CA -0.890 57.154 58.000 0.073 0.000 0.968 206 F CB 0.595 39.729 39.000 0.223 0.000 1.205 206 F HN 0.378 nan 8.300 nan 0.000 0.436 207 Y N 5.988 126.093 120.300 -0.325 0.000 2.334 207 Y HA 0.522 5.072 4.550 -0.001 0.000 0.328 207 Y C -0.656 174.865 175.900 -0.631 0.000 1.130 207 Y CA -0.573 57.272 58.100 -0.425 0.000 1.163 207 Y CB 1.067 39.336 38.460 -0.318 0.000 1.207 207 Y HN 0.561 nan 8.280 nan 0.000 0.471 208 Y N -1.022 119.061 120.300 -0.362 0.000 2.581 208 Y HA 0.637 5.187 4.550 -0.001 0.000 0.337 208 Y C -1.975 173.825 175.900 -0.166 0.000 1.108 208 Y CA -2.448 55.458 58.100 -0.324 0.000 1.033 208 Y CB 0.742 39.032 38.460 -0.283 0.000 1.318 208 Y HN 0.493 nan 8.280 nan 0.000 0.459 209 Y N 2.034 122.472 120.300 0.230 0.000 2.320 209 Y HA 0.595 5.144 4.550 -0.001 0.000 0.324 209 Y C 0.074 176.187 175.900 0.355 0.000 1.190 209 Y CA -0.883 57.375 58.100 0.264 0.000 1.215 209 Y CB 1.399 39.995 38.460 0.227 0.000 1.221 209 Y HN 0.478 nan 8.280 nan 0.000 0.486 210 I N 4.547 125.415 120.570 0.497 0.000 2.312 210 I HA 0.233 4.403 4.170 -0.001 0.000 0.290 210 I C -0.951 175.385 176.117 0.365 0.000 1.008 210 I CA -0.334 61.209 61.300 0.406 0.000 1.226 210 I CB 0.530 38.717 38.000 0.313 0.000 1.371 210 I HN 0.336 nan 8.210 nan 0.000 0.468 211 I N 6.909 127.685 120.570 0.344 0.000 2.377 211 I HA 0.273 4.443 4.170 -0.001 0.000 0.293 211 I C 0.138 176.415 176.117 0.267 0.000 0.987 211 I CA -0.379 61.071 61.300 0.251 0.000 1.185 211 I CB 1.482 39.595 38.000 0.188 0.000 1.341 211 I HN 0.446 nan 8.210 nan 0.000 0.455 212 K N 5.216 125.682 120.400 0.109 0.000 2.263 212 K HA 0.368 4.688 4.320 -0.001 0.000 0.272 212 K C -0.631 175.804 176.600 -0.275 0.000 1.033 212 K CA -0.480 55.689 56.287 -0.196 0.000 0.884 212 K CB 0.647 33.093 32.500 -0.091 0.000 1.107 212 K HN 0.557 nan 8.250 nan 0.000 0.460 213 N N 0.750 119.215 118.700 -0.391 0.000 2.502 213 N HA 0.222 4.961 4.740 -0.001 0.000 0.280 213 N C -0.608 174.594 175.510 -0.514 0.000 1.223 213 N CA -0.521 52.188 53.050 -0.568 0.000 0.966 213 N CB 1.602 39.533 38.487 -0.928 0.000 1.203 213 N HN 0.532 nan 8.380 nan 0.000 0.565 214 S N -0.316 115.002 115.700 -0.637 0.000 2.661 214 S HA 0.272 4.741 4.470 -0.001 0.000 0.245 214 S C -0.473 173.926 174.600 -0.334 0.000 1.117 214 S CA -0.664 57.243 58.200 -0.487 0.000 1.091 214 S CB -0.461 62.417 63.200 -0.536 0.000 0.887 214 S HN 0.526 nan 8.310 nan 0.000 0.491 215 W N 2.277 123.360 121.300 -0.361 0.000 3.015 215 W HA 0.620 5.279 4.660 -0.001 0.000 0.429 215 W C 1.061 177.507 176.519 -0.122 0.000 0.976 215 W CA -0.551 56.614 57.345 -0.299 0.000 2.086 215 W CB -0.622 28.570 29.460 -0.448 0.000 1.125 215 W HN 0.702 nan 8.180 nan 0.000 0.721 216 G N 0.765 109.605 108.800 0.066 0.000 2.746 216 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.685 216 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.685 216 G C 0.740 175.711 174.900 0.119 0.000 1.350 216 G CA -0.183 44.964 45.100 0.078 0.000 0.837 216 G HN 0.246 nan 8.290 nan 0.000 0.564 217 S N -0.993 114.762 115.700 0.091 0.000 2.527 217 S HA 0.072 4.542 4.470 -0.001 0.000 0.222 217 S C 1.273 175.940 174.600 0.112 0.000 0.985 217 S CA 1.406 59.666 58.200 0.099 0.000 0.921 217 S CB 0.124 63.370 63.200 0.076 0.000 0.772 217 S HN 1.175 nan 8.310 nan 0.000 0.529 218 D N -0.338 120.133 120.400 0.119 0.000 2.434 218 D HA 0.131 4.771 4.640 -0.001 0.000 0.232 218 D C -0.348 176.051 176.300 0.165 0.000 1.166 218 D CA -0.605 53.454 54.000 0.098 0.000 0.830 218 D CB -0.699 40.143 40.800 0.069 0.000 0.960 218 D HN 0.647 nan 8.370 nan 0.000 0.497 219 W N 0.975 122.299 121.300 0.040 0.000 2.606 219 W HA 0.503 5.162 4.660 -0.001 0.000 0.332 219 W C 0.928 177.463 176.519 0.026 0.000 1.052 219 W CA 0.721 58.107 57.345 0.068 0.000 1.223 219 W CB 1.412 30.981 29.460 0.182 0.000 1.383 219 W HN 0.272 nan 8.180 nan 0.000 0.524 220 G N 3.372 111.526 108.800 -1.077 0.000 2.550 220 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.277 220 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.277 220 G C -0.546 174.087 174.900 -0.446 0.000 1.190 220 G CA 0.194 44.652 45.100 -1.070 0.000 0.971 220 G HN 0.677 nan 8.290 nan 0.000 0.559 221 E N 1.559 121.692 120.200 -0.111 0.000 2.103 221 E HA 0.461 4.811 4.350 -0.001 0.000 0.254 221 E C 0.851 177.544 176.600 0.154 0.000 0.940 221 E CA 0.100 56.498 56.400 -0.002 0.000 0.771 221 E CB 0.511 30.239 29.700 0.048 0.000 1.153 221 E HN 1.997 nan 8.360 nan 0.000 0.428 222 G N 2.564 111.431 108.800 0.111 0.000 2.258 222 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.274 222 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.274 222 G C 0.886 175.924 174.900 0.230 0.000 1.021 222 G CA 0.540 45.748 45.100 0.181 0.000 0.798 222 G HN 1.051 nan 8.290 nan 0.000 0.507 223 G N -3.097 105.825 108.800 0.204 0.000 2.179 223 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.220 223 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.220 223 G C 0.133 175.041 174.900 0.013 0.000 0.990 223 G CA 0.567 45.746 45.100 0.132 0.000 0.646 223 G HN 1.265 nan 8.290 nan 0.000 0.517 224 Y N -0.866 119.602 120.300 0.281 0.000 2.598 224 Y HA 0.832 5.382 4.550 -0.001 0.000 0.340 224 Y C 0.272 176.318 175.900 0.244 0.000 1.038 224 Y CA -1.047 57.204 58.100 0.251 0.000 1.100 224 Y CB 2.045 40.594 38.460 0.147 0.000 1.281 224 Y HN 0.240 nan 8.280 nan 0.000 0.488 225 I N 1.036 121.828 120.570 0.369 0.000 2.752 225 I HA 0.372 4.542 4.170 -0.001 0.000 0.295 225 I C -1.691 174.513 176.117 0.145 0.000 1.219 225 I CA -0.605 60.773 61.300 0.130 0.000 1.030 225 I CB 1.836 39.752 38.000 -0.141 0.000 1.259 225 I HN 0.724 nan 8.210 nan 0.000 0.423 226 N N 7.477 126.212 118.700 0.059 0.000 2.422 226 N HA 0.543 5.282 4.740 -0.001 0.000 0.266 226 N C -1.425 174.164 175.510 0.132 0.000 1.007 226 N CA -0.551 52.562 53.050 0.105 0.000 0.941 226 N CB 1.349 39.713 38.487 -0.205 0.000 1.115 226 N HN 0.327 nan 8.380 nan 0.000 0.492 227 L N 1.559 122.928 121.223 0.243 0.000 2.333 227 L HA 0.317 4.656 4.340 -0.001 0.000 0.280 227 L C 0.429 177.439 176.870 0.233 0.000 1.004 227 L CA -0.734 54.244 54.840 0.229 0.000 0.820 227 L CB 1.753 43.943 42.059 0.217 0.000 1.247 227 L HN 0.532 nan 8.230 nan 0.000 0.416 228 E N 1.834 122.154 120.200 0.199 0.000 2.529 228 E HA -0.008 4.342 4.350 -0.001 0.000 0.259 228 E C -0.405 176.234 176.600 0.064 0.000 0.966 228 E CA 0.515 56.942 56.400 0.045 0.000 0.937 228 E CB 0.836 30.683 29.700 0.246 0.000 0.923 228 E HN 0.592 nan 8.360 nan 0.000 0.468 229 T N 2.442 116.957 114.554 -0.064 0.000 2.598 229 T HA 0.306 4.656 4.350 -0.001 0.000 0.254 229 T C -1.273 173.378 174.700 -0.083 0.000 0.889 229 T CA -0.289 61.780 62.100 -0.052 0.000 1.091 229 T CB 0.801 69.560 68.868 -0.182 0.000 1.437 229 T HN 0.664 nan 8.240 nan 0.000 0.542 230 D N -0.815 119.472 120.400 -0.188 0.000 2.654 230 D HA 0.340 4.980 4.640 -0.001 0.000 0.255 230 D C 0.869 176.726 176.300 -0.740 0.000 1.101 230 D CA -0.649 53.157 54.000 -0.324 0.000 1.116 230 D CB 0.295 40.958 40.800 -0.229 0.000 1.348 230 D HN 0.630 nan 8.370 nan 0.000 0.609 231 E N -0.589 118.933 120.200 -1.131 0.000 2.077 231 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 231 E C 1.121 177.304 176.600 -0.694 0.000 0.989 231 E CA 1.038 56.690 56.400 -1.248 0.000 0.800 231 E CB -0.060 29.040 29.700 -1.000 0.000 0.746 231 E HN 0.327 nan 8.360 nan 0.000 0.452 232 N N -0.019 118.288 118.700 -0.655 0.000 2.205 232 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 232 N C 1.233 176.328 175.510 -0.691 0.000 1.015 232 N CA 1.523 54.103 53.050 -0.782 0.000 0.862 232 N CB -0.170 37.510 38.487 -1.345 0.000 0.986 232 N HN 0.423 nan 8.380 nan 0.000 0.429 233 G N -0.709 107.771 108.800 -0.534 0.000 2.136 233 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.242 233 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.242 233 G C 0.666 175.574 174.900 0.014 0.000 0.989 233 G CA 0.371 45.319 45.100 -0.254 0.000 0.682 233 G HN 0.498 nan 8.290 nan 0.000 0.522 234 Y N 0.121 120.352 120.300 -0.115 0.000 2.286 234 Y HA 0.131 4.681 4.550 -0.001 0.000 0.293 234 Y C 1.973 177.810 175.900 -0.105 0.000 1.124 234 Y CA 0.794 58.804 58.100 -0.150 0.000 1.178 234 Y CB 0.163 38.541 38.460 -0.137 0.000 1.010 234 Y HN 0.246 nan 8.280 nan 0.000 0.536 235 K N 2.704 123.169 120.400 0.107 0.000 2.447 235 K HA 0.000 4.320 4.320 -0.001 0.000 0.281 235 K C -0.902 175.772 176.600 0.123 0.000 1.031 235 K CA 0.234 56.573 56.287 0.086 0.000 1.019 235 K CB 0.351 32.887 32.500 0.061 0.000 0.918 235 K HN 0.093 nan 8.250 nan 0.000 0.476 236 K N 2.789 123.246 120.400 0.094 0.000 2.206 236 K HA 0.222 4.542 4.320 -0.001 0.000 0.264 236 K C -0.779 175.894 176.600 0.122 0.000 0.967 236 K CA -0.684 55.673 56.287 0.116 0.000 0.844 236 K CB 1.976 34.513 32.500 0.062 0.000 1.099 236 K HN 0.482 nan 8.250 nan 0.000 0.441 237 T N 1.078 115.724 114.554 0.154 0.000 2.829 237 T HA 0.137 4.487 4.350 -0.001 0.000 0.282 237 T C 0.054 174.821 174.700 0.111 0.000 0.990 237 T CA -0.451 61.738 62.100 0.149 0.000 1.028 237 T CB 0.617 69.603 68.868 0.196 0.000 0.951 237 T HN 0.827 nan 8.240 nan 0.000 0.460 238 C N 2.380 121.734 119.300 0.089 0.000 4.432 238 C HA -0.197 4.263 4.460 -0.001 0.000 0.294 238 C C 1.308 176.297 174.990 -0.001 0.000 1.398 238 C CA 0.285 59.317 59.018 0.023 0.000 1.988 238 C CB -3.351 24.353 27.740 -0.060 0.000 1.251 238 C HN 1.186 nan 8.230 nan 0.000 0.791 239 S N -1.578 114.140 115.700 0.030 0.000 3.521 239 S HA -0.266 4.204 4.470 -0.001 0.000 0.362 239 S C 0.344 174.962 174.600 0.029 0.000 1.044 239 S CA 1.035 59.252 58.200 0.027 0.000 1.091 239 S CB -1.469 61.742 63.200 0.017 0.000 0.908 239 S HN 1.552 nan 8.310 nan 0.000 0.473 240 I N -1.647 118.948 120.570 0.043 0.000 2.752 240 I HA 0.445 4.615 4.170 -0.001 0.000 0.289 240 I C 1.387 177.579 176.117 0.124 0.000 1.197 240 I CA 0.522 61.848 61.300 0.044 0.000 1.432 240 I CB -0.263 37.769 38.000 0.053 0.000 1.359 240 I HN 0.393 nan 8.210 nan 0.000 0.571 241 G N 2.967 111.810 108.800 0.071 0.000 2.148 241 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.254 241 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.254 241 G C 0.698 175.707 174.900 0.183 0.000 0.981 241 G CA 0.543 45.720 45.100 0.129 0.000 0.670 241 G HN 0.842 nan 8.290 nan 0.000 0.528 242 T N 0.342 114.954 114.554 0.098 0.000 2.649 242 T HA -0.102 4.248 4.350 -0.001 0.000 0.268 242 T C 1.044 175.778 174.700 0.057 0.000 1.036 242 T CA 1.945 64.081 62.100 0.061 0.000 1.157 242 T CB -0.090 68.805 68.868 0.045 0.000 0.861 242 T HN 0.556 nan 8.240 nan 0.000 0.445 243 E N 0.498 120.741 120.200 0.072 0.000 2.166 243 E HA 0.624 4.974 4.350 -0.001 0.000 0.275 243 E C -0.851 175.751 176.600 0.003 0.000 0.941 243 E CA -0.365 56.089 56.400 0.091 0.000 0.784 243 E CB 1.869 31.719 29.700 0.250 0.000 1.115 243 E HN 0.282 nan 8.360 nan 0.000 0.399 244 A N 3.697 126.357 122.820 -0.267 0.000 2.466 244 A HA 0.588 4.908 4.320 -0.001 0.000 0.284 244 A C -1.799 175.439 177.584 -0.575 0.000 1.049 244 A CA -0.628 51.222 52.037 -0.312 0.000 0.760 244 A CB 0.560 19.387 19.000 -0.289 0.000 1.274 244 A HN 0.527 nan 8.150 nan 0.000 0.412 245 Y N 0.780 121.116 120.300 0.060 0.000 2.470 245 Y HA 0.547 5.097 4.550 -0.001 0.000 0.341 245 Y C -0.184 175.758 175.900 0.070 0.000 1.021 245 Y CA -0.944 57.240 58.100 0.140 0.000 1.025 245 Y CB 2.489 41.144 38.460 0.326 0.000 1.266 245 Y HN 0.449 nan 8.280 nan 0.000 0.448 246 V N 5.114 125.103 119.914 0.126 0.000 2.435 246 V HA 0.486 4.605 4.120 -0.001 0.000 0.290 246 V C -2.286 173.720 176.094 -0.146 0.000 1.030 246 V CA -2.185 60.107 62.300 -0.013 0.000 0.881 246 V CB 1.659 33.456 31.823 -0.043 0.000 0.983 246 V HN 0.505 nan 8.190 nan 0.000 0.445 247 P HA 0.463 nan 4.420 nan 0.000 0.282 247 P C -1.266 175.926 177.300 -0.180 0.000 1.249 247 P CA -0.344 62.508 63.100 -0.414 0.000 0.806 247 P CB 1.397 32.800 31.700 -0.494 0.000 0.984 248 L N 1.952 123.100 121.223 -0.125 0.000 2.370 248 L HA 0.528 4.868 4.340 -0.001 0.000 0.266 248 L C 0.452 177.299 176.870 -0.039 0.000 1.002 248 L CA -1.042 53.759 54.840 -0.065 0.000 0.818 248 L CB 1.665 43.696 42.059 -0.047 0.000 1.325 248 L HN 0.207 nan 8.230 nan 0.000 0.418 249 L N 0.000 121.206 121.223 -0.028 0.000 2.949 249 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 249 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 249 L CB 0.000 41.939 42.059 -0.200 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502