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 2d6y_1_A DATA FIRST_RESID 7 DATA SEQUENCE EATKARIFEA AVAEFARHGI AGARIDRIAA EARANKQLIY AYYGNKGELF DATA SEQUENCE ASVLEKKXLD LAISVPVDPD DIEGWIDRLL DYHAAHPELL RLLFWEGXEY DATA SEQUENCE GTAELPHEAE RQEHYARKVA AVRDGQERGV ITDAIPAPDL LFLLVAXANW DATA SEQUENCE AVVVPQXKRI LVGGGDAGTD GLRDSIKKAA RRIVDR 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.586 176.600 -0.024 0.000 1.382 7 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 7 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 8 A N -0.488 122.308 122.820 -0.041 0.000 2.261 8 A HA 0.394 4.713 4.320 -0.000 0.000 0.275 8 A C 1.378 178.928 177.584 -0.056 0.000 1.246 8 A CA 0.683 52.690 52.037 -0.052 0.000 0.810 8 A CB -0.131 18.820 19.000 -0.083 0.000 1.168 8 A HN 0.269 nan 8.150 nan 0.000 0.506 9 T N -0.839 113.669 114.554 -0.077 0.000 2.937 9 T HA -0.029 4.321 4.350 -0.000 0.000 0.260 9 T C 1.805 176.431 174.700 -0.123 0.000 1.051 9 T CA 1.267 63.331 62.100 -0.060 0.000 1.141 9 T CB -0.215 68.651 68.868 -0.003 0.000 0.879 9 T HN 0.656 nan 8.240 nan 0.000 0.459 10 K N 1.596 121.798 120.400 -0.331 0.000 2.113 10 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 10 K C 2.452 179.029 176.600 -0.038 0.000 1.047 10 K CA 1.297 57.363 56.287 -0.368 0.000 0.928 10 K CB -0.377 31.743 32.500 -0.633 0.000 0.716 10 K HN 0.331 nan 8.250 nan 0.000 0.446 11 A N 0.896 123.683 122.820 -0.056 0.000 1.930 11 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 11 A C 2.095 179.730 177.584 0.085 0.000 1.175 11 A CA 1.237 53.280 52.037 0.011 0.000 0.627 11 A CB -0.395 18.582 19.000 -0.038 0.000 0.815 11 A HN 0.294 nan 8.150 nan 0.000 0.443 12 R N -0.585 119.939 120.500 0.041 0.000 2.075 12 R HA -0.015 4.325 4.340 -0.000 0.000 0.232 12 R C 1.977 178.310 176.300 0.055 0.000 1.126 12 R CA 1.506 57.632 56.100 0.043 0.000 0.963 12 R CB -0.369 29.942 30.300 0.018 0.000 0.858 12 R HN 0.586 nan 8.270 nan 0.000 0.435 13 I N -0.144 120.470 120.570 0.074 0.000 2.179 13 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 13 I C 2.101 178.239 176.117 0.035 0.000 1.088 13 I CA 1.226 62.564 61.300 0.063 0.000 1.357 13 I CB -0.330 37.767 38.000 0.162 0.000 1.051 13 I HN 0.142 nan 8.210 nan 0.000 0.409 14 F N 1.992 121.929 119.950 -0.023 0.000 2.065 14 F HA -0.317 4.210 4.527 -0.000 0.000 0.298 14 F C 2.470 178.228 175.800 -0.069 0.000 1.112 14 F CA 2.152 60.111 58.000 -0.068 0.000 1.212 14 F CB -0.151 38.852 39.000 0.005 0.000 0.975 14 F HN -0.027 nan 8.300 nan 0.000 0.476 15 E N 0.295 120.585 120.200 0.150 0.000 2.051 15 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 15 E C 2.229 178.782 176.600 -0.078 0.000 0.991 15 E CA 1.415 57.842 56.400 0.046 0.000 0.799 15 E CB -0.650 29.107 29.700 0.096 0.000 0.748 15 E HN 0.439 nan 8.360 nan 0.000 0.449 16 A N 0.490 123.262 122.820 -0.079 0.000 1.933 16 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 16 A C 2.362 179.817 177.584 -0.216 0.000 1.175 16 A CA 1.915 53.882 52.037 -0.117 0.000 0.628 16 A CB -0.830 18.112 19.000 -0.097 0.000 0.814 16 A HN 0.319 nan 8.150 nan 0.000 0.444 17 A N -0.476 122.170 122.820 -0.291 0.000 1.902 17 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 17 A C 2.238 179.609 177.584 -0.355 0.000 1.181 17 A CA 1.785 53.550 52.037 -0.453 0.000 0.623 17 A CB -0.987 17.759 19.000 -0.423 0.000 0.818 17 A HN 0.367 nan 8.150 nan 0.000 0.443 18 V N -0.069 119.665 119.914 -0.300 0.000 2.233 18 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 18 V C 3.099 179.152 176.094 -0.068 0.000 1.050 18 V CA 2.188 64.377 62.300 -0.186 0.000 1.010 18 V CB -1.344 30.334 31.823 -0.241 0.000 0.637 18 V HN 0.636 nan 8.190 nan 0.000 0.444 19 A N -0.175 122.592 122.820 -0.088 0.000 1.883 19 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 19 A C 2.194 179.754 177.584 -0.040 0.000 1.186 19 A CA 2.322 54.334 52.037 -0.042 0.000 0.624 19 A CB -0.607 18.366 19.000 -0.044 0.000 0.822 19 A HN 0.601 nan 8.150 nan 0.000 0.444 20 E N -0.479 119.646 120.200 -0.125 0.000 2.051 20 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 20 E C 1.650 178.191 176.600 -0.098 0.000 0.991 20 E CA 1.619 57.935 56.400 -0.141 0.000 0.799 20 E CB -0.541 28.948 29.700 -0.351 0.000 0.748 20 E HN 0.659 nan 8.360 nan 0.000 0.449 21 F N 0.076 119.991 119.950 -0.059 0.000 2.186 21 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 21 F C 2.355 178.101 175.800 -0.091 0.000 1.090 21 F CA 0.459 58.418 58.000 -0.068 0.000 1.307 21 F CB -0.251 38.796 39.000 0.077 0.000 1.019 21 F HN 0.159 nan 8.300 nan 0.000 0.489 22 A N 1.185 124.137 122.820 0.221 0.000 1.908 22 A HA -0.238 4.081 4.320 -0.000 0.000 0.218 22 A C 2.164 179.947 177.584 0.333 0.000 1.181 22 A CA 2.096 54.308 52.037 0.291 0.000 0.627 22 A CB -0.687 18.411 19.000 0.164 0.000 0.818 22 A HN 0.512 nan 8.150 nan 0.000 0.445 23 R N -2.735 117.815 120.500 0.083 0.000 2.156 23 R HA 0.088 4.428 4.340 -0.000 0.000 0.207 23 R C 1.441 177.575 176.300 -0.276 0.000 1.040 23 R CA 1.211 57.287 56.100 -0.039 0.000 1.013 23 R CB -0.367 29.807 30.300 -0.210 0.000 0.931 23 R HN 0.566 nan 8.270 nan 0.000 0.465 24 H N 0.275 119.199 119.070 -0.243 0.000 2.705 24 H HA 0.284 4.840 4.556 -0.000 0.000 0.269 24 H C 0.798 175.514 175.328 -1.019 0.000 0.998 24 H CA 0.622 56.408 56.048 -0.437 0.000 1.193 24 H CB 0.996 30.608 29.762 -0.251 0.000 1.485 24 H HN 0.487 nan 8.280 nan 0.000 0.521 25 G N 1.180 109.059 108.800 -1.534 0.000 2.741 25 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.222 25 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.222 25 G C 0.927 175.556 174.900 -0.452 0.000 1.364 25 G CA -0.003 44.065 45.100 -1.721 0.000 0.866 25 G HN 0.215 nan 8.290 nan 0.000 0.555 26 I N 0.454 120.816 120.570 -0.347 0.000 2.193 26 I HA -0.027 4.143 4.170 -0.000 0.000 0.240 26 I C 3.207 179.273 176.117 -0.084 0.000 1.084 26 I CA 1.916 63.088 61.300 -0.213 0.000 1.365 26 I CB -0.781 36.934 38.000 -0.476 0.000 1.064 26 I HN 0.716 nan 8.210 nan 0.000 0.410 27 A N 0.884 123.624 122.820 -0.133 0.000 1.930 27 A HA -0.046 4.273 4.320 -0.000 0.000 0.217 27 A C 2.295 179.833 177.584 -0.077 0.000 1.175 27 A CA 1.713 53.698 52.037 -0.087 0.000 0.627 27 A CB -1.203 17.750 19.000 -0.078 0.000 0.815 27 A HN 0.470 nan 8.150 nan 0.000 0.443 28 G N -0.852 107.880 108.800 -0.112 0.000 2.920 28 G HA2 0.379 4.339 3.960 -0.000 0.000 0.208 28 G HA3 0.379 4.339 3.960 -0.000 0.000 0.208 28 G C 0.637 175.455 174.900 -0.138 0.000 1.159 28 G CA 0.568 45.608 45.100 -0.100 0.000 0.784 28 G HN 0.761 nan 8.290 nan 0.000 0.535 29 A N 0.665 123.422 122.820 -0.104 0.000 2.440 29 A HA 0.637 4.956 4.320 -0.000 0.000 0.251 29 A C 0.343 177.819 177.584 -0.180 0.000 1.089 29 A CA -0.293 51.654 52.037 -0.150 0.000 0.779 29 A CB 0.379 19.334 19.000 -0.076 0.000 1.022 29 A HN 0.307 nan 8.150 nan 0.000 0.492 30 R N 2.852 123.203 120.500 -0.249 0.000 2.343 30 R HA 0.298 4.637 4.340 -0.000 0.000 0.320 30 R C 0.301 176.491 176.300 -0.183 0.000 0.956 30 R CA -0.864 55.123 56.100 -0.189 0.000 0.836 30 R CB 1.189 31.367 30.300 -0.203 0.000 1.151 30 R HN 0.707 nan 8.270 nan 0.000 0.450 31 I N 2.433 122.926 120.570 -0.128 0.000 2.286 31 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 31 I C 0.947 176.999 176.117 -0.109 0.000 1.115 31 I CA 1.669 62.887 61.300 -0.137 0.000 1.392 31 I CB -0.556 37.393 38.000 -0.084 0.000 1.065 31 I HN 0.605 nan 8.210 nan 0.000 0.418 32 D N 0.316 120.673 120.400 -0.072 0.000 2.097 32 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 32 D C 2.342 178.597 176.300 -0.075 0.000 0.989 32 D CA 1.041 55.010 54.000 -0.052 0.000 0.827 32 D CB -0.245 40.532 40.800 -0.039 0.000 0.966 32 D HN 0.205 nan 8.370 nan 0.000 0.456 33 R N 0.467 120.904 120.500 -0.105 0.000 2.083 33 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 33 R C 2.216 178.448 176.300 -0.114 0.000 1.137 33 R CA 1.051 57.085 56.100 -0.110 0.000 0.951 33 R CB -0.268 29.943 30.300 -0.149 0.000 0.851 33 R HN 0.217 nan 8.270 nan 0.000 0.434 34 I N 0.419 120.895 120.570 -0.156 0.000 2.226 34 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 34 I C 2.532 178.584 176.117 -0.108 0.000 1.100 34 I CA 1.256 62.455 61.300 -0.168 0.000 1.374 34 I CB -0.438 37.410 38.000 -0.253 0.000 1.057 34 I HN 0.318 nan 8.210 nan 0.000 0.413 35 A N 0.858 123.626 122.820 -0.088 0.000 1.877 35 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 35 A C 2.577 180.143 177.584 -0.030 0.000 1.186 35 A CA 1.864 53.874 52.037 -0.045 0.000 0.620 35 A CB -0.878 18.105 19.000 -0.029 0.000 0.822 35 A HN 0.419 nan 8.150 nan 0.000 0.443 36 A N -0.439 122.360 122.820 -0.036 0.000 1.865 36 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 36 A C 1.936 179.504 177.584 -0.025 0.000 1.191 36 A CA 2.140 54.162 52.037 -0.026 0.000 0.623 36 A CB -0.618 18.365 19.000 -0.029 0.000 0.826 36 A HN 0.494 nan 8.150 nan 0.000 0.444 37 E N -0.467 119.710 120.200 -0.038 0.000 2.204 37 E HA -0.013 4.337 4.350 -0.000 0.000 0.195 37 E C 1.804 178.389 176.600 -0.026 0.000 0.990 37 E CA 1.136 57.516 56.400 -0.033 0.000 0.821 37 E CB -0.240 29.432 29.700 -0.047 0.000 0.750 37 E HN 0.571 nan 8.360 nan 0.000 0.477 38 A N -0.358 122.446 122.820 -0.026 0.000 2.275 38 A HA 0.188 4.508 4.320 -0.000 0.000 0.212 38 A C 0.405 177.989 177.584 0.002 0.000 1.201 38 A CA 0.112 52.142 52.037 -0.011 0.000 0.843 38 A CB 0.028 19.022 19.000 -0.010 0.000 0.873 38 A HN 0.106 nan 8.150 nan 0.000 0.492 39 R N -2.037 118.463 120.500 -0.001 0.000 3.525 39 R HA -0.187 4.152 4.340 -0.000 0.000 0.276 39 R C -0.124 176.186 176.300 0.018 0.000 1.116 39 R CA 0.909 57.014 56.100 0.007 0.000 0.745 39 R CB -2.669 27.635 30.300 0.007 0.000 1.185 39 R HN 0.960 nan 8.270 nan 0.000 0.454 40 A N 0.102 122.935 122.820 0.021 0.000 2.414 40 A HA 0.657 4.977 4.320 -0.000 0.000 0.306 40 A C -0.261 177.347 177.584 0.039 0.000 1.054 40 A CA -0.433 51.628 52.037 0.041 0.000 0.724 40 A CB 1.242 20.276 19.000 0.058 0.000 1.267 40 A HN 0.285 nan 8.150 nan 0.000 0.418 41 N N 1.196 119.928 118.700 0.053 0.000 2.441 41 N HA -0.015 4.725 4.740 -0.000 0.000 0.251 41 N C 0.957 176.505 175.510 0.064 0.000 1.242 41 N CA 0.544 53.626 53.050 0.053 0.000 0.898 41 N CB 0.726 39.248 38.487 0.058 0.000 1.100 41 N HN 0.701 nan 8.380 nan 0.000 0.443 42 K N 1.636 122.077 120.400 0.068 0.000 2.074 42 K HA -0.247 4.072 4.320 -0.000 0.000 0.209 42 K C 1.296 178.001 176.600 0.175 0.000 1.048 42 K CA 1.575 57.916 56.287 0.090 0.000 0.926 42 K CB -0.007 32.574 32.500 0.134 0.000 0.713 42 K HN 0.703 nan 8.250 nan 0.000 0.444 43 Q N 0.305 120.223 119.800 0.197 0.000 2.170 43 Q HA -0.146 4.194 4.340 -0.000 0.000 0.203 43 Q C 2.217 178.323 176.000 0.177 0.000 0.976 43 Q CA 1.181 57.125 55.803 0.236 0.000 0.858 43 Q CB -0.065 28.747 28.738 0.122 0.000 0.907 43 Q HN 0.394 nan 8.270 nan 0.000 0.433 44 L N 0.296 121.593 121.223 0.125 0.000 2.131 44 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 44 L C 2.238 179.225 176.870 0.194 0.000 1.092 44 L CA 0.850 55.770 54.840 0.134 0.000 0.759 44 L CB -0.270 41.902 42.059 0.188 0.000 0.903 44 L HN 0.267 nan 8.230 nan 0.000 0.435 45 I N -1.431 119.211 120.570 0.120 0.000 2.226 45 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 45 I C 2.210 178.367 176.117 0.065 0.000 1.100 45 I CA 1.590 62.941 61.300 0.086 0.000 1.374 45 I CB -0.339 37.560 38.000 -0.169 0.000 1.057 45 I HN 0.182 nan 8.210 nan 0.000 0.413 46 Y N 0.531 120.917 120.300 0.143 0.000 2.373 46 Y HA -0.096 4.454 4.550 -0.000 0.000 0.293 46 Y C 2.611 178.534 175.900 0.039 0.000 1.129 46 Y CA 0.772 58.936 58.100 0.106 0.000 1.226 46 Y CB -0.422 38.075 38.460 0.063 0.000 1.000 46 Y HN 0.107 nan 8.280 nan 0.000 0.549 47 A N -0.659 122.212 122.820 0.085 0.000 1.930 47 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 47 A C 1.522 178.936 177.584 -0.284 0.000 1.175 47 A CA 1.471 53.418 52.037 -0.150 0.000 0.627 47 A CB -0.888 17.916 19.000 -0.327 0.000 0.815 47 A HN 0.511 nan 8.150 nan 0.000 0.443 48 Y N -3.033 117.242 120.300 -0.041 0.000 2.490 48 Y HA 0.101 4.651 4.550 -0.000 0.000 0.285 48 Y C 1.094 176.677 175.900 -0.527 0.000 1.117 48 Y CA 0.784 58.707 58.100 -0.295 0.000 1.262 48 Y CB 0.049 38.282 38.460 -0.379 0.000 1.043 48 Y HN 0.441 nan 8.280 nan 0.000 0.553 49 Y N -2.232 118.188 120.300 0.200 0.000 2.610 49 Y HA 0.407 4.956 4.550 -0.000 0.000 0.254 49 Y C 1.792 177.794 175.900 0.170 0.000 1.110 49 Y CA -0.030 58.175 58.100 0.175 0.000 1.238 49 Y CB 0.912 39.468 38.460 0.160 0.000 1.322 49 Y HN 0.049 nan 8.280 nan 0.000 0.547 50 G N 1.940 110.910 108.800 0.284 0.000 4.148 50 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.221 50 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.221 50 G C 0.143 175.282 174.900 0.399 0.000 1.373 50 G CA 0.896 46.164 45.100 0.281 0.000 0.940 50 G HN 0.629 nan 8.290 nan 0.000 0.610 51 N N -1.813 117.100 118.700 0.355 0.000 2.927 51 N HA 0.515 5.254 4.740 -0.000 0.000 0.248 51 N C 0.310 175.979 175.510 0.264 0.000 1.443 51 N CA 0.185 53.460 53.050 0.375 0.000 0.870 51 N CB 0.885 39.541 38.487 0.282 0.000 1.444 51 N HN 0.353 nan 8.380 nan 0.000 0.519 52 K N -0.312 120.237 120.400 0.249 0.000 2.044 52 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 52 K C 1.673 178.427 176.600 0.257 0.000 1.049 52 K CA 2.296 58.727 56.287 0.240 0.000 0.927 52 K CB -0.940 31.688 32.500 0.214 0.000 0.713 52 K HN 0.676 nan 8.250 nan 0.000 0.443 53 G N 0.340 109.257 108.800 0.194 0.000 2.418 53 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 53 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 53 G C 1.405 176.397 174.900 0.153 0.000 1.158 53 G CA 0.965 46.166 45.100 0.167 0.000 0.771 53 G HN 0.373 nan 8.290 nan 0.000 0.545 54 E N -0.092 120.215 120.200 0.178 0.000 2.106 54 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 54 E C 2.311 179.014 176.600 0.172 0.000 0.984 54 E CA 0.436 56.949 56.400 0.187 0.000 0.806 54 E CB -0.353 29.504 29.700 0.263 0.000 0.750 54 E HN 0.293 nan 8.360 nan 0.000 0.458 55 L N -0.217 121.116 121.223 0.183 0.000 2.017 55 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 55 L C 2.112 178.985 176.870 0.005 0.000 1.073 55 L CA 1.848 56.718 54.840 0.050 0.000 0.745 55 L CB -0.898 41.212 42.059 0.086 0.000 0.894 55 L HN 0.271 nan 8.230 nan 0.000 0.432 56 F N 0.386 120.240 119.950 -0.160 0.000 2.075 56 F HA -0.173 4.353 4.527 -0.000 0.000 0.297 56 F C 2.343 177.923 175.800 -0.366 0.000 1.113 56 F CA 1.858 59.492 58.000 -0.609 0.000 1.218 56 F CB -0.663 37.775 39.000 -0.936 0.000 0.984 56 F HN 0.157 nan 8.300 nan 0.000 0.472 57 A N -0.565 122.172 122.820 -0.138 0.000 1.940 57 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 57 A C 2.334 179.724 177.584 -0.322 0.000 1.176 57 A CA 2.189 54.019 52.037 -0.345 0.000 0.631 57 A CB -1.266 17.320 19.000 -0.690 0.000 0.814 57 A HN 0.472 nan 8.150 nan 0.000 0.446 58 S N -0.689 114.937 115.700 -0.122 0.000 2.355 58 S HA -0.103 4.367 4.470 -0.000 0.000 0.222 58 S C 1.910 176.539 174.600 0.047 0.000 1.031 58 S CA 1.308 59.569 58.200 0.102 0.000 0.993 58 S CB -0.443 62.945 63.200 0.314 0.000 0.859 58 S HN 0.338 nan 8.310 nan 0.000 0.453 59 V N 1.863 121.690 119.914 -0.144 0.000 2.343 59 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 59 V C 2.257 178.192 176.094 -0.265 0.000 1.051 59 V CA 1.535 63.681 62.300 -0.256 0.000 1.036 59 V CB -0.570 30.918 31.823 -0.557 0.000 0.654 59 V HN 0.348 nan 8.190 nan 0.000 0.451 60 L N 0.267 121.192 121.223 -0.496 0.000 2.056 60 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 60 L C 2.428 179.171 176.870 -0.212 0.000 1.078 60 L CA 2.276 56.852 54.840 -0.439 0.000 0.749 60 L CB -0.788 40.878 42.059 -0.655 0.000 0.901 60 L HN 0.443 nan 8.230 nan 0.000 0.433 61 E N -0.610 119.494 120.200 -0.160 0.000 2.085 61 E HA -0.332 4.018 4.350 -0.000 0.000 0.194 61 E C 2.141 178.726 176.600 -0.025 0.000 0.994 61 E CA 1.487 57.840 56.400 -0.078 0.000 0.801 61 E CB -0.028 29.689 29.700 0.029 0.000 0.743 61 E HN 0.332 nan 8.360 nan 0.000 0.453 62 K N 1.189 121.618 120.400 0.048 0.000 2.025 62 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 62 K C 0.619 177.261 176.600 0.071 0.000 1.049 62 K CA 1.033 57.374 56.287 0.090 0.000 0.933 62 K CB -0.056 32.574 32.500 0.216 0.000 0.714 62 K HN -0.135 nan 8.250 nan 0.000 0.438 66 D N 0.836 121.238 120.400 0.004 0.000 2.092 66 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 66 D C 1.801 178.061 176.300 -0.066 0.000 0.994 66 D CA 1.868 55.880 54.000 0.020 0.000 0.828 66 D CB -0.011 40.835 40.800 0.076 0.000 0.963 66 D HN 0.245 nan 8.370 nan 0.000 0.450 67 L N 0.743 121.838 121.223 -0.215 0.000 2.046 67 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 67 L C 2.051 178.734 176.870 -0.310 0.000 1.077 67 L CA 1.830 56.274 54.840 -0.661 0.000 0.747 67 L CB -0.926 40.772 42.059 -0.601 0.000 0.896 67 L HN -0.008 nan 8.230 nan 0.000 0.432 68 A N -0.278 122.479 122.820 -0.104 0.000 1.908 68 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 68 A C 2.305 179.867 177.584 -0.036 0.000 1.181 68 A CA 2.257 54.276 52.037 -0.030 0.000 0.627 68 A CB -0.845 18.177 19.000 0.037 0.000 0.818 68 A HN 0.534 nan 8.150 nan 0.000 0.445 69 I N -1.286 119.263 120.570 -0.035 0.000 2.500 69 I HA -0.121 4.048 4.170 -0.000 0.000 0.252 69 I C 2.727 178.839 176.117 -0.007 0.000 1.142 69 I CA 1.266 62.558 61.300 -0.014 0.000 1.451 69 I CB -0.090 37.909 38.000 -0.002 0.000 1.093 69 I HN 0.402 nan 8.210 nan 0.000 0.430 70 S N -0.047 115.636 115.700 -0.029 0.000 2.395 70 S HA -0.039 4.430 4.470 -0.000 0.000 0.225 70 S C 0.904 175.505 174.600 0.001 0.000 1.027 70 S CA 0.771 58.980 58.200 0.014 0.000 0.965 70 S CB 0.167 63.425 63.200 0.098 0.000 0.812 70 S HN 0.213 nan 8.310 nan 0.000 0.482 71 V N 2.302 122.183 119.914 -0.055 0.000 2.465 71 V HA 0.568 4.688 4.120 -0.000 0.000 0.263 71 V C -3.192 172.989 176.094 0.145 0.000 0.981 71 V CA -2.243 60.079 62.300 0.038 0.000 0.838 71 V CB 1.075 32.875 31.823 -0.038 0.000 1.068 71 V HN 0.065 nan 8.190 nan 0.000 0.458 72 P HA 0.231 nan 4.420 nan 0.000 0.271 72 P C -0.127 177.193 177.300 0.032 0.000 1.218 72 P CA 0.022 63.160 63.100 0.062 0.000 0.780 72 P CB 1.002 32.706 31.700 0.006 0.000 0.901 73 V N 2.868 122.688 119.914 -0.156 0.000 2.458 73 V HA -0.005 4.115 4.120 -0.000 0.000 0.287 73 V C 0.517 176.272 176.094 -0.564 0.000 1.009 73 V CA 0.801 62.688 62.300 -0.688 0.000 1.091 73 V CB -0.280 31.220 31.823 -0.538 0.000 0.960 73 V HN 0.568 nan 8.190 nan 0.000 0.476 74 D N 7.593 127.585 120.400 -0.680 0.000 2.454 74 D HA 0.361 5.001 4.640 -0.000 0.000 0.247 74 D C -1.071 175.076 176.300 -0.255 0.000 1.129 74 D CA -2.080 51.745 54.000 -0.292 0.000 0.877 74 D CB 2.051 42.802 40.800 -0.081 0.000 1.082 74 D HN 0.242 nan 8.370 nan 0.000 0.537 75 P HA -0.089 nan 4.420 nan 0.000 0.220 75 P C 0.121 177.381 177.300 -0.068 0.000 1.148 75 P CA 0.859 63.870 63.100 -0.149 0.000 0.803 75 P CB 0.456 32.079 31.700 -0.129 0.000 0.782 76 D N -0.837 119.532 120.400 -0.051 0.000 2.349 76 D HA -0.014 4.626 4.640 -0.000 0.000 0.224 76 D C 0.281 176.586 176.300 0.009 0.000 1.029 76 D CA 0.698 54.688 54.000 -0.017 0.000 0.879 76 D CB -0.166 40.624 40.800 -0.016 0.000 0.906 76 D HN 0.110 nan 8.370 nan 0.000 0.528 77 D N 0.026 120.442 120.400 0.026 0.000 3.118 77 D HA 0.044 4.684 4.640 -0.000 0.000 0.259 77 D C 0.989 177.371 176.300 0.137 0.000 1.292 77 D CA -0.234 53.807 54.000 0.070 0.000 0.784 77 D CB -0.044 40.799 40.800 0.073 0.000 1.413 77 D HN -0.189 nan 8.370 nan 0.000 0.583 78 I N 0.698 121.346 120.570 0.130 0.000 2.208 78 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 78 I C 1.879 178.162 176.117 0.276 0.000 1.097 78 I CA 1.325 62.768 61.300 0.237 0.000 1.363 78 I CB -0.452 37.649 38.000 0.168 0.000 1.051 78 I HN 0.423 nan 8.210 nan 0.000 0.413 79 E N 0.488 120.785 120.200 0.161 0.000 2.106 79 E HA -0.124 4.225 4.350 -0.000 0.000 0.192 79 E C 2.309 178.971 176.600 0.103 0.000 0.984 79 E CA 1.134 57.602 56.400 0.114 0.000 0.806 79 E CB -0.316 29.429 29.700 0.075 0.000 0.750 79 E HN 0.570 nan 8.360 nan 0.000 0.458 80 G N 0.719 109.592 108.800 0.123 0.000 2.403 80 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.216 80 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.216 80 G C 1.196 176.178 174.900 0.137 0.000 1.154 80 G CA 0.386 45.549 45.100 0.104 0.000 0.784 80 G HN 0.309 nan 8.290 nan 0.000 0.538 81 W N 1.387 122.694 121.300 0.011 0.000 2.355 81 W HA -0.064 4.596 4.660 -0.000 0.000 0.309 81 W C 2.125 178.652 176.519 0.013 0.000 1.206 81 W CA 0.990 58.339 57.345 0.007 0.000 1.284 81 W CB -0.225 29.238 29.460 0.006 0.000 1.145 81 W HN 0.072 nan 8.180 nan 0.000 0.502 82 I N 0.863 121.343 120.570 -0.151 0.000 2.226 82 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 82 I C 2.014 178.001 176.117 -0.217 0.000 1.100 82 I CA 1.866 62.972 61.300 -0.323 0.000 1.374 82 I CB -1.589 36.349 38.000 -0.104 0.000 1.057 82 I HN -0.004 nan 8.210 nan 0.000 0.413 83 D N 0.758 121.102 120.400 -0.094 0.000 2.104 83 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 83 D C 2.381 178.636 176.300 -0.074 0.000 0.994 83 D CA 1.234 55.200 54.000 -0.057 0.000 0.830 83 D CB -0.118 40.675 40.800 -0.012 0.000 0.959 83 D HN 0.333 nan 8.370 nan 0.000 0.452 84 R N 0.082 120.532 120.500 -0.082 0.000 2.092 84 R HA 0.015 4.355 4.340 -0.000 0.000 0.231 84 R C 2.517 178.742 176.300 -0.125 0.000 1.119 84 R CA 0.300 56.364 56.100 -0.060 0.000 0.970 84 R CB -0.254 30.039 30.300 -0.011 0.000 0.864 84 R HN 0.206 nan 8.270 nan 0.000 0.440 85 L N 0.441 121.485 121.223 -0.298 0.000 1.994 85 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 85 L C 1.961 178.694 176.870 -0.229 0.000 1.071 85 L CA 1.266 55.876 54.840 -0.383 0.000 0.745 85 L CB -0.187 41.499 42.059 -0.621 0.000 0.892 85 L HN 0.184 nan 8.230 nan 0.000 0.431 86 L N -0.253 120.893 121.223 -0.129 0.000 2.046 86 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 86 L C 2.251 179.119 176.870 -0.004 0.000 1.077 86 L CA 1.649 56.480 54.840 -0.015 0.000 0.747 86 L CB -0.977 41.069 42.059 -0.023 0.000 0.896 86 L HN 0.253 nan 8.230 nan 0.000 0.432 87 D N -1.653 118.730 120.400 -0.028 0.000 2.104 87 D HA -0.266 4.374 4.640 -0.000 0.000 0.194 87 D C 2.128 178.411 176.300 -0.028 0.000 0.994 87 D CA 1.361 55.347 54.000 -0.024 0.000 0.830 87 D CB -0.256 40.535 40.800 -0.015 0.000 0.959 87 D HN 0.329 nan 8.370 nan 0.000 0.452 88 Y N 1.358 121.577 120.300 -0.134 0.000 2.145 88 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 88 Y C 2.531 178.383 175.900 -0.080 0.000 1.145 88 Y CA 1.747 59.783 58.100 -0.107 0.000 1.148 88 Y CB -0.246 38.122 38.460 -0.153 0.000 0.981 88 Y HN 0.126 nan 8.280 nan 0.000 0.507 89 H N -0.771 118.418 119.070 0.198 0.000 2.387 89 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 89 H C 2.328 177.646 175.328 -0.015 0.000 1.090 89 H CA 1.176 57.290 56.048 0.110 0.000 1.332 89 H CB -0.866 28.943 29.762 0.078 0.000 1.386 89 H HN 0.486 nan 8.280 nan 0.000 0.516 90 A N 0.859 123.717 122.820 0.063 0.000 1.933 90 A HA -0.028 4.291 4.320 -0.000 0.000 0.218 90 A C 2.594 180.100 177.584 -0.131 0.000 1.175 90 A CA 1.637 53.659 52.037 -0.024 0.000 0.628 90 A CB -0.589 18.391 19.000 -0.033 0.000 0.814 90 A HN 0.425 nan 8.150 nan 0.000 0.444 91 A N -1.901 120.753 122.820 -0.278 0.000 2.072 91 A HA 0.107 4.427 4.320 -0.000 0.000 0.216 91 A C 0.784 177.889 177.584 -0.798 0.000 1.156 91 A CA 0.558 52.261 52.037 -0.558 0.000 0.701 91 A CB -0.145 18.406 19.000 -0.749 0.000 0.816 91 A HN 0.544 nan 8.150 nan 0.000 0.458 92 H N -1.391 117.569 119.070 -0.184 0.000 2.488 92 H HA 0.239 4.794 4.556 -0.000 0.000 0.237 92 H C -2.503 172.830 175.328 0.007 0.000 1.395 92 H CA -1.637 54.328 56.048 -0.137 0.000 1.491 92 H CB 0.504 30.085 29.762 -0.303 0.000 1.567 92 H HN 0.211 nan 8.280 nan 0.000 0.508 93 P HA -0.060 nan 4.420 nan 0.000 0.237 93 P C 0.994 178.316 177.300 0.037 0.000 1.178 93 P CA 0.726 63.861 63.100 0.057 0.000 0.766 93 P CB 0.576 32.289 31.700 0.022 0.000 0.876 94 E N -0.382 119.855 120.200 0.062 0.000 2.106 94 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 94 E C 1.760 178.361 176.600 0.001 0.000 0.984 94 E CA 0.585 57.009 56.400 0.040 0.000 0.806 94 E CB -1.353 28.372 29.700 0.042 0.000 0.750 94 E HN 0.127 nan 8.360 nan 0.000 0.458 95 L N 0.548 121.793 121.223 0.037 0.000 1.944 95 L HA -0.193 4.147 4.340 -0.000 0.000 0.218 95 L C 1.965 178.742 176.870 -0.155 0.000 1.075 95 L CA 1.738 56.582 54.840 0.006 0.000 0.767 95 L CB -0.889 41.264 42.059 0.158 0.000 0.890 95 L HN 0.157 nan 8.230 nan 0.000 0.434 96 L N -0.321 120.743 121.223 -0.266 0.000 2.043 96 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 96 L C 2.801 178.901 176.870 -1.285 0.000 1.075 96 L CA 1.971 56.368 54.840 -0.738 0.000 0.752 96 L CB -1.248 40.424 42.059 -0.645 0.000 0.891 96 L HN 0.433 nan 8.230 nan 0.000 0.432 97 R N -0.239 119.871 120.500 -0.649 0.000 2.083 97 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 97 R C 2.228 178.447 176.300 -0.135 0.000 1.137 97 R CA 1.682 57.554 56.100 -0.378 0.000 0.951 97 R CB -0.788 29.506 30.300 -0.010 0.000 0.851 97 R HN 0.373 nan 8.270 nan 0.000 0.434 98 L N -0.119 121.119 121.223 0.026 0.000 2.083 98 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 98 L C 2.265 179.299 176.870 0.274 0.000 1.083 98 L CA 0.771 55.778 54.840 0.278 0.000 0.752 98 L CB -0.546 41.536 42.059 0.038 0.000 0.899 98 L HN 0.218 nan 8.230 nan 0.000 0.433 99 L N -0.736 120.472 121.223 -0.025 0.000 2.083 99 L HA -0.194 4.145 4.340 -0.000 0.000 0.209 99 L C 2.297 179.272 176.870 0.174 0.000 1.083 99 L CA 1.782 56.645 54.840 0.039 0.000 0.752 99 L CB -0.475 41.529 42.059 -0.091 0.000 0.899 99 L HN 0.017 nan 8.230 nan 0.000 0.433 100 F N -1.851 118.125 119.950 0.044 0.000 2.113 100 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 100 F C 2.218 178.001 175.800 -0.027 0.000 1.103 100 F CA 0.731 58.688 58.000 -0.072 0.000 1.248 100 F CB -1.653 37.183 39.000 -0.274 0.000 0.999 100 F HN 0.113 nan 8.300 nan 0.000 0.475 101 W N 0.861 122.313 121.300 0.253 0.000 2.338 101 W HA -0.186 4.473 4.660 -0.000 0.000 0.304 101 W C 2.607 179.149 176.519 0.038 0.000 1.212 101 W CA 1.408 58.825 57.345 0.120 0.000 1.264 101 W CB -0.554 28.965 29.460 0.099 0.000 1.142 101 W HN 0.102 nan 8.180 nan 0.000 0.512 102 E N 0.480 120.877 120.200 0.328 0.000 2.051 102 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 102 E C 1.782 178.552 176.600 0.284 0.000 0.991 102 E CA 1.105 57.646 56.400 0.235 0.000 0.799 102 E CB -0.619 29.276 29.700 0.324 0.000 0.748 102 E HN 0.087 nan 8.360 nan 0.000 0.449 106 Y N 0.934 121.230 120.300 -0.007 0.000 2.510 106 Y HA 0.453 5.003 4.550 -0.000 0.000 0.273 106 Y C 1.712 177.628 175.900 0.027 0.000 1.119 106 Y CA 0.840 58.945 58.100 0.007 0.000 1.286 106 Y CB 0.548 39.015 38.460 0.011 0.000 1.061 106 Y HN 0.342 nan 8.280 nan 0.000 0.542 107 G N 1.006 109.904 108.800 0.164 0.000 2.634 107 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.318 107 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.318 107 G C 1.181 176.155 174.900 0.122 0.000 1.207 107 G CA 1.578 46.747 45.100 0.115 0.000 0.987 107 G HN 0.454 nan 8.290 nan 0.000 0.547 108 T N -0.778 113.832 114.554 0.093 0.000 3.105 108 T HA 0.701 5.051 4.350 -0.000 0.000 0.253 108 T C 0.909 175.661 174.700 0.088 0.000 1.047 108 T CA 1.264 63.411 62.100 0.078 0.000 0.944 108 T CB 0.287 69.184 68.868 0.049 0.000 1.016 108 T HN 1.823 nan 8.240 nan 0.000 0.544 109 A N 1.278 124.172 122.820 0.123 0.000 2.332 109 A HA 0.448 4.768 4.320 -0.000 0.000 0.258 109 A C 0.382 178.050 177.584 0.139 0.000 1.087 109 A CA -0.638 51.479 52.037 0.134 0.000 0.802 109 A CB 0.175 19.272 19.000 0.162 0.000 1.042 109 A HN 0.568 nan 8.150 nan 0.000 0.489 110 E N 0.493 120.760 120.200 0.111 0.000 2.442 110 E HA 0.180 4.530 4.350 -0.000 0.000 0.262 110 E C -0.821 175.813 176.600 0.057 0.000 1.004 110 E CA 0.083 56.531 56.400 0.080 0.000 0.928 110 E CB 0.215 29.960 29.700 0.075 0.000 0.937 110 E HN 0.496 nan 8.360 nan 0.000 0.446 111 L N 5.606 126.813 121.223 -0.026 0.000 2.379 111 L HA 0.220 4.560 4.340 -0.000 0.000 0.269 111 L C -1.590 175.232 176.870 -0.079 0.000 1.084 111 L CA -1.893 52.828 54.840 -0.198 0.000 0.802 111 L CB 0.789 42.728 42.059 -0.200 0.000 1.175 111 L HN 0.529 nan 8.230 nan 0.000 0.448 112 P HA -0.180 nan 4.420 nan 0.000 0.216 112 P C 0.277 177.715 177.300 0.230 0.000 1.157 112 P CA 1.616 64.747 63.100 0.053 0.000 0.880 112 P CB 0.080 31.761 31.700 -0.031 0.000 0.791 113 H N -1.930 117.128 119.070 -0.020 0.000 2.533 113 H HA 0.143 4.699 4.556 -0.000 0.000 0.281 113 H C 1.316 176.642 175.328 -0.002 0.000 1.238 113 H CA -0.494 55.553 56.048 -0.001 0.000 1.024 113 H CB 0.331 30.091 29.762 -0.003 0.000 1.604 113 H HN 0.047 nan 8.280 nan 0.000 0.531 114 E N 2.128 122.396 120.200 0.113 0.000 2.065 114 E HA -0.259 4.091 4.350 -0.000 0.000 0.201 114 E C 2.267 178.919 176.600 0.086 0.000 1.016 114 E CA 1.923 58.371 56.400 0.080 0.000 0.818 114 E CB -0.077 29.663 29.700 0.066 0.000 0.749 114 E HN 0.575 nan 8.360 nan 0.000 0.453 115 A N 0.258 123.121 122.820 0.071 0.000 1.883 115 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 115 A C 2.090 179.710 177.584 0.059 0.000 1.186 115 A CA 2.157 54.227 52.037 0.056 0.000 0.624 115 A CB -0.819 18.201 19.000 0.033 0.000 0.822 115 A HN 0.360 nan 8.150 nan 0.000 0.444 116 E N -0.871 119.362 120.200 0.055 0.000 2.150 116 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 116 E C 2.139 178.776 176.600 0.062 0.000 0.985 116 E CA 1.293 57.722 56.400 0.049 0.000 0.814 116 E CB -0.191 29.533 29.700 0.041 0.000 0.752 116 E HN 0.503 nan 8.360 nan 0.000 0.466 117 R N 0.641 121.185 120.500 0.074 0.000 2.075 117 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 117 R C 2.075 178.478 176.300 0.172 0.000 1.126 117 R CA 1.288 57.430 56.100 0.069 0.000 0.963 117 R CB -0.206 30.158 30.300 0.107 0.000 0.858 117 R HN 0.126 nan 8.270 nan 0.000 0.435 118 Q N 0.192 120.097 119.800 0.176 0.000 2.061 118 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 118 Q C 1.920 178.016 176.000 0.159 0.000 0.984 118 Q CA 2.036 57.954 55.803 0.192 0.000 0.846 118 Q CB -0.273 28.538 28.738 0.121 0.000 0.902 118 Q HN 0.355 nan 8.270 nan 0.000 0.421 119 E N 0.078 120.340 120.200 0.102 0.000 2.077 119 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 119 E C 1.838 178.468 176.600 0.049 0.000 0.989 119 E CA 1.709 58.149 56.400 0.066 0.000 0.800 119 E CB -0.354 29.373 29.700 0.045 0.000 0.746 119 E HN 0.487 nan 8.360 nan 0.000 0.452 120 H N -1.079 117.946 119.070 -0.075 0.000 2.265 120 H HA -0.223 4.333 4.556 -0.000 0.000 0.293 120 H C 1.542 176.757 175.328 -0.187 0.000 1.089 120 H CA 2.580 58.515 56.048 -0.188 0.000 1.244 120 H CB -0.506 29.046 29.762 -0.350 0.000 1.355 120 H HN 0.284 nan 8.280 nan 0.000 0.485 121 Y N -0.159 120.159 120.300 0.030 0.000 2.314 121 Y HA 0.050 4.600 4.550 -0.000 0.000 0.293 121 Y C 2.808 178.686 175.900 -0.036 0.000 1.129 121 Y CA 0.878 58.964 58.100 -0.024 0.000 1.201 121 Y CB -0.840 37.678 38.460 0.097 0.000 0.999 121 Y HN 0.430 nan 8.280 nan 0.000 0.541 122 A N 0.381 123.278 122.820 0.128 0.000 1.978 122 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 122 A C 2.271 179.861 177.584 0.010 0.000 1.170 122 A CA 1.676 53.752 52.037 0.066 0.000 0.636 122 A CB -0.479 18.554 19.000 0.054 0.000 0.810 122 A HN 0.425 nan 8.150 nan 0.000 0.448 123 R N -0.271 120.210 120.500 -0.031 0.000 2.062 123 R HA -0.044 4.295 4.340 -0.000 0.000 0.229 123 R C 2.172 178.425 176.300 -0.079 0.000 1.128 123 R CA 1.475 57.538 56.100 -0.062 0.000 0.960 123 R CB -0.270 29.977 30.300 -0.087 0.000 0.855 123 R HN 0.494 nan 8.270 nan 0.000 0.432 124 K N 0.412 120.750 120.400 -0.103 0.000 2.057 124 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 124 K C 2.115 178.682 176.600 -0.054 0.000 1.049 124 K CA 1.366 57.599 56.287 -0.089 0.000 0.931 124 K CB -0.243 32.223 32.500 -0.057 0.000 0.714 124 K HN -0.021 nan 8.250 nan 0.000 0.440 125 V N 1.774 121.688 119.914 -0.000 0.000 2.287 125 V HA -0.301 3.818 4.120 -0.000 0.000 0.248 125 V C 2.452 178.528 176.094 -0.030 0.000 1.053 125 V CA 2.107 64.408 62.300 0.001 0.000 1.027 125 V CB -0.788 31.053 31.823 0.030 0.000 0.646 125 V HN 0.392 nan 8.190 nan 0.000 0.447 126 A N -0.040 122.761 122.820 -0.031 0.000 1.908 126 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 126 A C 2.420 179.968 177.584 -0.060 0.000 1.181 126 A CA 2.321 54.335 52.037 -0.038 0.000 0.627 126 A CB -0.836 18.144 19.000 -0.034 0.000 0.818 126 A HN 0.619 nan 8.150 nan 0.000 0.445 127 A N -0.800 121.969 122.820 -0.085 0.000 1.972 127 A HA 0.041 4.361 4.320 -0.000 0.000 0.219 127 A C 2.198 179.703 177.584 -0.131 0.000 1.169 127 A CA 1.789 53.757 52.037 -0.116 0.000 0.635 127 A CB -0.705 18.199 19.000 -0.159 0.000 0.810 127 A HN 0.405 nan 8.150 nan 0.000 0.446 128 V N -0.277 119.561 119.914 -0.127 0.000 2.407 128 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 128 V C 2.603 178.653 176.094 -0.074 0.000 1.041 128 V CA 1.610 63.839 62.300 -0.119 0.000 1.040 128 V CB -0.760 31.002 31.823 -0.103 0.000 0.671 128 V HN 0.463 nan 8.190 nan 0.000 0.455 129 R N 0.294 120.762 120.500 -0.054 0.000 2.097 129 R HA -0.264 4.076 4.340 -0.000 0.000 0.236 129 R C 2.152 178.429 176.300 -0.039 0.000 1.135 129 R CA 2.370 58.447 56.100 -0.038 0.000 0.934 129 R CB -0.855 29.427 30.300 -0.029 0.000 0.846 129 R HN 0.622 nan 8.270 nan 0.000 0.431 130 D N -0.796 119.576 120.400 -0.045 0.000 2.149 130 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 130 D C 1.825 178.099 176.300 -0.043 0.000 1.001 130 D CA 1.826 55.800 54.000 -0.042 0.000 0.849 130 D CB -0.391 40.380 40.800 -0.048 0.000 0.939 130 D HN 0.359 nan 8.370 nan 0.000 0.449 131 G N -0.843 107.924 108.800 -0.055 0.000 2.422 131 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 131 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 131 G C 1.550 176.428 174.900 -0.037 0.000 1.140 131 G CA 0.642 45.711 45.100 -0.051 0.000 0.775 131 G HN 0.354 nan 8.290 nan 0.000 0.545 132 Q N 0.049 119.828 119.800 -0.034 0.000 2.020 132 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 132 Q C 2.461 178.449 176.000 -0.019 0.000 0.974 132 Q CA 1.165 56.954 55.803 -0.024 0.000 0.829 132 Q CB -0.157 28.568 28.738 -0.022 0.000 0.894 132 Q HN 0.558 nan 8.270 nan 0.000 0.433 133 E N 0.760 120.948 120.200 -0.021 0.000 2.130 133 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 133 E C 1.791 178.382 176.600 -0.016 0.000 0.998 133 E CA 0.854 57.243 56.400 -0.017 0.000 0.806 133 E CB -0.054 29.635 29.700 -0.018 0.000 0.738 133 E HN 0.188 nan 8.360 nan 0.000 0.459 134 R N -0.524 119.965 120.500 -0.019 0.000 2.313 134 R HA 0.040 4.380 4.340 -0.000 0.000 0.199 134 R C 0.980 177.272 176.300 -0.014 0.000 0.958 134 R CA 0.466 56.557 56.100 -0.016 0.000 1.047 134 R CB 0.345 30.633 30.300 -0.019 0.000 0.955 134 R HN 0.253 nan 8.270 nan 0.000 0.481 135 G N 0.820 109.612 108.800 -0.014 0.000 2.179 135 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 135 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 135 G C 0.561 175.455 174.900 -0.010 0.000 1.010 135 G CA 0.519 45.613 45.100 -0.010 0.000 0.736 135 G HN 0.355 nan 8.290 nan 0.000 0.513 136 V N -1.423 118.483 119.914 -0.013 0.000 3.052 136 V HA 0.570 4.690 4.120 -0.000 0.000 0.254 136 V C 0.843 176.931 176.094 -0.010 0.000 1.100 136 V CA 1.343 63.636 62.300 -0.012 0.000 1.112 136 V CB -0.009 31.804 31.823 -0.017 0.000 0.738 136 V HN 0.336 nan 8.190 nan 0.000 0.469 137 I N 0.094 120.656 120.570 -0.014 0.000 2.582 137 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 137 I C 0.310 176.422 176.117 -0.008 0.000 1.066 137 I CA -0.168 61.126 61.300 -0.011 0.000 1.053 137 I CB 1.893 39.879 38.000 -0.023 0.000 1.241 137 I HN -0.019 nan 8.210 nan 0.000 0.421 138 T N 2.530 117.084 114.554 -0.001 0.000 2.854 138 T HA -0.014 4.336 4.350 -0.000 0.000 0.336 138 T C 0.509 175.207 174.700 -0.003 0.000 1.095 138 T CA 0.597 62.697 62.100 0.000 0.000 1.118 138 T CB 0.174 69.045 68.868 0.005 0.000 1.025 138 T HN 0.786 nan 8.240 nan 0.000 0.549 139 D N 1.397 121.795 120.400 -0.003 0.000 2.563 139 D HA 0.250 4.890 4.640 -0.000 0.000 0.237 139 D C 1.405 177.703 176.300 -0.003 0.000 1.282 139 D CA 0.165 54.162 54.000 -0.004 0.000 0.816 139 D CB -0.364 40.432 40.800 -0.007 0.000 1.066 139 D HN 0.518 nan 8.370 nan 0.000 0.501 140 A N 0.524 123.344 122.820 0.000 0.000 2.014 140 A HA 0.166 4.486 4.320 -0.000 0.000 0.218 140 A C 1.121 178.706 177.584 0.001 0.000 1.163 140 A CA 0.483 52.521 52.037 0.000 0.000 0.652 140 A CB -0.156 18.846 19.000 0.002 0.000 0.808 140 A HN 0.351 nan 8.150 nan 0.000 0.449 141 I N 0.130 120.703 120.570 0.003 0.000 2.433 141 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 141 I C -2.656 173.462 176.117 0.003 0.000 1.001 141 I CA -2.618 58.685 61.300 0.006 0.000 1.119 141 I CB 2.143 40.152 38.000 0.016 0.000 1.289 141 I HN -0.080 nan 8.210 nan 0.000 0.438 142 P HA 0.029 nan 4.420 nan 0.000 0.266 142 P C 0.429 177.729 177.300 0.001 0.000 1.195 142 P CA 0.041 63.138 63.100 -0.005 0.000 0.768 142 P CB 0.851 32.542 31.700 -0.014 0.000 0.838 143 A N 6.005 128.822 122.820 -0.004 0.000 1.884 143 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 143 A C -0.455 177.137 177.584 0.012 0.000 1.197 143 A CA 2.133 54.168 52.037 -0.003 0.000 0.637 143 A CB -2.532 16.460 19.000 -0.013 0.000 0.827 143 A HN 0.490 nan 8.150 nan 0.000 0.450 144 P HA -0.138 nan 4.420 nan 0.000 0.213 144 P C 0.435 177.763 177.300 0.047 0.000 1.170 144 P CA 1.656 64.767 63.100 0.018 0.000 0.902 144 P CB -0.231 31.457 31.700 -0.020 0.000 0.789 145 D N -0.964 119.447 120.400 0.018 0.000 2.149 145 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 145 D C 1.825 178.200 176.300 0.125 0.000 0.990 145 D CA 0.773 54.800 54.000 0.045 0.000 0.839 145 D CB -1.094 39.707 40.800 0.000 0.000 0.948 145 D HN -0.008 nan 8.370 nan 0.000 0.460 146 L N 0.766 122.038 121.223 0.082 0.000 2.046 146 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 146 L C 1.979 178.921 176.870 0.121 0.000 1.077 146 L CA 1.392 56.282 54.840 0.084 0.000 0.747 146 L CB -0.905 41.179 42.059 0.041 0.000 0.896 146 L HN 0.138 nan 8.230 nan 0.000 0.432 147 L N -1.658 119.638 121.223 0.121 0.000 2.017 147 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 147 L C 2.538 179.554 176.870 0.243 0.000 1.073 147 L CA 1.891 56.825 54.840 0.156 0.000 0.745 147 L CB -0.740 41.391 42.059 0.121 0.000 0.894 147 L HN 0.291 nan 8.230 nan 0.000 0.432 148 F N 0.799 120.793 119.950 0.073 0.000 2.069 148 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 148 F C 2.377 178.223 175.800 0.076 0.000 1.113 148 F CA 1.863 59.902 58.000 0.064 0.000 1.214 148 F CB -0.293 38.714 39.000 0.011 0.000 0.978 148 F HN 0.005 nan 8.300 nan 0.000 0.474 149 L N -0.855 120.503 121.223 0.225 0.000 2.083 149 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 149 L C 2.351 179.253 176.870 0.053 0.000 1.083 149 L CA 0.532 55.433 54.840 0.101 0.000 0.752 149 L CB -0.716 41.419 42.059 0.127 0.000 0.899 149 L HN 0.203 nan 8.230 nan 0.000 0.433 150 L N -0.757 120.541 121.223 0.124 0.000 2.056 150 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 150 L C 2.406 179.348 176.870 0.120 0.000 1.078 150 L CA 1.459 56.402 54.840 0.171 0.000 0.749 150 L CB -0.551 41.710 42.059 0.336 0.000 0.901 150 L HN -0.048 nan 8.230 nan 0.000 0.433 151 V N -0.440 119.543 119.914 0.115 0.000 2.407 151 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 151 V C 1.755 177.825 176.094 -0.041 0.000 1.055 151 V CA 0.810 63.141 62.300 0.051 0.000 1.049 151 V CB -1.070 30.798 31.823 0.075 0.000 0.662 151 V HN 0.450 nan 8.190 nan 0.000 0.455 155 N N -0.601 118.140 118.700 0.068 0.000 2.282 155 N HA 0.015 4.754 4.740 -0.000 0.000 0.185 155 N C 1.324 176.901 175.510 0.110 0.000 1.099 155 N CA 0.405 53.488 53.050 0.055 0.000 0.878 155 N CB -0.289 38.213 38.487 0.025 0.000 0.993 155 N HN 0.734 nan 8.380 nan 0.000 0.481 156 W N 2.485 123.751 121.300 -0.056 0.000 2.321 156 W HA -0.239 4.421 4.660 -0.000 0.000 0.306 156 W C 1.706 178.183 176.519 -0.069 0.000 1.217 156 W CA 1.836 59.135 57.345 -0.077 0.000 1.257 156 W CB 0.014 29.431 29.460 -0.072 0.000 1.145 156 W HN 0.087 nan 8.180 nan 0.000 0.509 157 A N 0.558 123.331 122.820 -0.080 0.000 1.978 157 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 157 A C 2.021 179.473 177.584 -0.219 0.000 1.170 157 A CA 2.746 54.674 52.037 -0.182 0.000 0.636 157 A CB -1.326 17.643 19.000 -0.051 0.000 0.810 157 A HN 0.421 nan 8.150 nan 0.000 0.448 158 V N -2.890 116.943 119.914 -0.135 0.000 2.667 158 V HA -0.085 4.034 4.120 -0.000 0.000 0.252 158 V C 2.048 178.044 176.094 -0.165 0.000 1.065 158 V CA 1.873 64.126 62.300 -0.080 0.000 1.083 158 V CB -0.859 30.987 31.823 0.037 0.000 0.692 158 V HN 0.191 nan 8.190 nan 0.000 0.468 159 V N 1.244 120.922 119.914 -0.394 0.000 2.379 159 V HA -0.006 4.113 4.120 -0.000 0.000 0.245 159 V C 1.428 177.129 176.094 -0.655 0.000 1.044 159 V CA 1.708 63.597 62.300 -0.685 0.000 1.036 159 V CB 0.098 31.376 31.823 -0.909 0.000 0.664 159 V HN 0.668 nan 8.190 nan 0.000 0.453 160 V N -2.760 116.695 119.914 -0.765 0.000 2.313 160 V HA 0.435 4.554 4.120 -0.000 0.000 0.262 160 V C -1.961 173.906 176.094 -0.377 0.000 1.011 160 V CA -1.549 60.400 62.300 -0.585 0.000 0.858 160 V CB 0.509 31.896 31.823 -0.726 0.000 1.104 160 V HN 0.223 nan 8.190 nan 0.000 0.456 161 P HA -0.125 nan 4.420 nan 0.000 0.220 161 P C 1.017 178.241 177.300 -0.126 0.000 1.148 161 P CA 1.152 64.155 63.100 -0.162 0.000 0.803 161 P CB 0.173 31.802 31.700 -0.120 0.000 0.782 165 R N 1.646 122.123 120.500 -0.039 0.000 2.094 165 R HA -0.007 4.333 4.340 -0.000 0.000 0.239 165 R C 2.277 178.566 176.300 -0.018 0.000 1.137 165 R CA 1.975 58.058 56.100 -0.029 0.000 0.943 165 R CB -0.436 29.842 30.300 -0.036 0.000 0.850 165 R HN 0.360 nan 8.270 nan 0.000 0.433 166 I N 0.641 121.200 120.570 -0.018 0.000 2.252 166 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 166 I C 2.438 178.554 176.117 -0.001 0.000 1.102 166 I CA 0.904 62.198 61.300 -0.009 0.000 1.385 166 I CB -0.171 37.823 38.000 -0.009 0.000 1.064 166 I HN 0.204 nan 8.210 nan 0.000 0.414 167 L N 0.267 121.492 121.223 0.004 0.000 2.007 167 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 167 L C 2.226 179.104 176.870 0.012 0.000 1.073 167 L CA 1.404 56.252 54.840 0.014 0.000 0.744 167 L CB -0.290 41.786 42.059 0.030 0.000 0.898 167 L HN 0.234 nan 8.230 nan 0.000 0.435 168 V N -3.258 116.662 119.914 0.010 0.000 3.621 168 V HA 0.521 4.641 4.120 -0.000 0.000 0.285 168 V C 0.568 176.664 176.094 0.003 0.000 1.346 168 V CA 0.083 62.389 62.300 0.009 0.000 1.104 168 V CB -0.527 31.304 31.823 0.013 0.000 0.913 168 V HN 0.466 nan 8.190 nan 0.000 0.432 169 G N -0.719 108.080 108.800 -0.002 0.000 2.719 169 G HA2 0.332 4.292 3.960 -0.000 0.000 0.686 169 G HA3 0.332 4.292 3.960 -0.000 0.000 0.686 169 G C -0.000 174.895 174.900 -0.009 0.000 1.201 169 G CA -0.399 44.699 45.100 -0.005 0.000 0.768 169 G HN 1.296 nan 8.290 nan 0.000 0.629 170 G N -0.415 108.378 108.800 -0.011 0.000 2.547 170 G HA2 0.970 4.930 3.960 -0.000 0.000 0.291 170 G HA3 0.970 4.930 3.960 -0.000 0.000 0.291 170 G C 1.065 175.958 174.900 -0.012 0.000 1.211 170 G CA 1.076 46.167 45.100 -0.015 0.000 0.950 170 G HN 2.680 nan 8.290 nan 0.000 0.504 171 G N -0.291 108.500 108.800 -0.014 0.000 2.855 171 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.352 171 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.352 171 G C 0.450 175.343 174.900 -0.011 0.000 1.415 171 G CA 0.357 45.450 45.100 -0.013 0.000 0.871 171 G HN 0.605 nan 8.290 nan 0.000 0.543 172 D N -0.006 120.388 120.400 -0.011 0.000 2.190 172 D HA -0.034 4.606 4.640 -0.000 0.000 0.200 172 D C 2.702 178.998 176.300 -0.007 0.000 0.992 172 D CA 2.451 56.445 54.000 -0.009 0.000 0.854 172 D CB -0.523 40.271 40.800 -0.009 0.000 0.936 172 D HN 0.951 nan 8.370 nan 0.000 0.462 173 A N 0.560 123.376 122.820 -0.006 0.000 1.877 173 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 173 A C 2.398 179.981 177.584 -0.002 0.000 1.186 173 A CA 2.049 54.084 52.037 -0.003 0.000 0.620 173 A CB -1.049 17.949 19.000 -0.003 0.000 0.822 173 A HN 0.314 nan 8.150 nan 0.000 0.443 174 G N -1.117 107.681 108.800 -0.004 0.000 2.404 174 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.215 174 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.215 174 G C 1.588 176.488 174.900 -0.001 0.000 1.174 174 G CA 1.627 46.725 45.100 -0.002 0.000 0.780 174 G HN 0.422 nan 8.290 nan 0.000 0.537 175 T N 1.303 115.854 114.554 -0.005 0.000 2.684 175 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 175 T C 1.959 176.659 174.700 -0.001 0.000 1.036 175 T CA 1.584 63.681 62.100 -0.004 0.000 1.148 175 T CB -0.302 68.562 68.868 -0.008 0.000 0.863 175 T HN 0.170 nan 8.240 nan 0.000 0.436 176 D N 0.694 121.093 120.400 -0.002 0.000 2.178 176 D HA 0.013 4.653 4.640 -0.000 0.000 0.202 176 D C 2.340 178.642 176.300 0.004 0.000 0.974 176 D CA 0.997 54.997 54.000 0.000 0.000 0.841 176 D CB -0.686 40.114 40.800 -0.001 0.000 0.953 176 D HN 0.494 nan 8.370 nan 0.000 0.478 177 G N 0.727 109.530 108.800 0.004 0.000 2.394 177 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 177 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 177 G C 1.643 176.550 174.900 0.011 0.000 1.165 177 G CA -0.039 45.065 45.100 0.007 0.000 0.784 177 G HN 0.241 nan 8.290 nan 0.000 0.535 178 L N 0.083 121.314 121.223 0.012 0.000 2.093 178 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 178 L C 2.959 179.840 176.870 0.018 0.000 1.085 178 L CA 1.193 56.044 54.840 0.019 0.000 0.755 178 L CB -0.258 41.813 42.059 0.021 0.000 0.904 178 L HN 0.268 nan 8.230 nan 0.000 0.435 179 R N 0.237 120.744 120.500 0.011 0.000 2.080 179 R HA -0.281 4.059 4.340 -0.000 0.000 0.236 179 R C 1.931 178.237 176.300 0.010 0.000 1.137 179 R CA 2.502 58.606 56.100 0.007 0.000 0.943 179 R CB -0.375 29.926 30.300 0.002 0.000 0.846 179 R HN 0.380 nan 8.270 nan 0.000 0.431 180 D N -0.522 119.885 120.400 0.011 0.000 2.123 180 D HA -0.121 4.519 4.640 -0.000 0.000 0.196 180 D C 1.678 177.988 176.300 0.017 0.000 0.992 180 D CA 1.835 55.843 54.000 0.014 0.000 0.833 180 D CB 0.072 40.879 40.800 0.012 0.000 0.954 180 D HN 0.189 nan 8.370 nan 0.000 0.455 181 S N -0.536 115.175 115.700 0.018 0.000 2.368 181 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 181 S C 2.069 176.684 174.600 0.024 0.000 1.029 181 S CA 0.597 58.809 58.200 0.021 0.000 0.988 181 S CB -0.242 62.971 63.200 0.022 0.000 0.838 181 S HN 0.343 nan 8.310 nan 0.000 0.462 182 I N 1.321 121.906 120.570 0.025 0.000 2.163 182 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 182 I C 2.365 178.501 176.117 0.032 0.000 1.085 182 I CA 1.329 62.645 61.300 0.027 0.000 1.347 182 I CB -0.281 37.731 38.000 0.020 0.000 1.044 182 I HN 0.223 nan 8.210 nan 0.000 0.408 183 K N 0.889 121.306 120.400 0.029 0.000 2.057 183 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 183 K C 2.125 178.749 176.600 0.041 0.000 1.050 183 K CA 1.288 57.598 56.287 0.039 0.000 0.935 183 K CB -0.063 32.456 32.500 0.033 0.000 0.715 183 K HN 0.195 nan 8.250 nan 0.000 0.439 184 K N 0.291 120.710 120.400 0.032 0.000 2.057 184 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 184 K C 2.184 178.803 176.600 0.031 0.000 1.049 184 K CA 1.287 57.591 56.287 0.029 0.000 0.931 184 K CB -0.126 32.388 32.500 0.023 0.000 0.714 184 K HN 0.136 nan 8.250 nan 0.000 0.440 185 A N 1.441 124.280 122.820 0.032 0.000 1.898 185 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 185 A C 2.370 179.979 177.584 0.042 0.000 1.181 185 A CA 1.772 53.828 52.037 0.032 0.000 0.620 185 A CB -0.716 18.301 19.000 0.028 0.000 0.819 185 A HN 0.326 nan 8.150 nan 0.000 0.442 186 A N -0.306 122.548 122.820 0.056 0.000 1.940 186 A HA -0.191 4.128 4.320 -0.000 0.000 0.219 186 A C 2.262 179.888 177.584 0.070 0.000 1.176 186 A CA 1.796 53.881 52.037 0.079 0.000 0.631 186 A CB -0.510 18.556 19.000 0.110 0.000 0.814 186 A HN 0.564 nan 8.150 nan 0.000 0.446 187 R N -0.388 120.147 120.500 0.058 0.000 2.073 187 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 187 R C 2.378 178.700 176.300 0.037 0.000 1.134 187 R CA 1.573 57.702 56.100 0.047 0.000 0.952 187 R CB -0.263 30.061 30.300 0.040 0.000 0.850 187 R HN 0.533 nan 8.270 nan 0.000 0.433 188 R N 0.048 120.567 120.500 0.032 0.000 2.127 188 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 188 R C 2.294 178.610 176.300 0.026 0.000 1.134 188 R CA 1.585 57.700 56.100 0.025 0.000 0.975 188 R CB -0.298 30.014 30.300 0.021 0.000 0.865 188 R HN 0.336 nan 8.270 nan 0.000 0.447 189 I N 0.258 120.847 120.570 0.033 0.000 2.286 189 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 189 I C 2.247 178.383 176.117 0.032 0.000 1.104 189 I CA 1.041 62.362 61.300 0.034 0.000 1.397 189 I CB -0.063 37.964 38.000 0.045 0.000 1.072 189 I HN 0.068 nan 8.210 nan 0.000 0.417 190 V N -3.131 116.804 119.914 0.036 0.000 2.992 190 V HA 0.078 4.198 4.120 -0.000 0.000 0.250 190 V C 0.462 176.568 176.094 0.019 0.000 1.090 190 V CA 0.168 62.484 62.300 0.028 0.000 1.101 190 V CB -0.702 31.141 31.823 0.033 0.000 0.743 190 V HN 0.114 nan 8.190 nan 0.000 0.468 191 D N 2.737 123.150 120.400 0.021 0.000 2.570 191 D HA 0.051 4.690 4.640 -0.000 0.000 0.243 191 D C 0.646 176.953 176.300 0.011 0.000 1.171 191 D CA 0.724 54.734 54.000 0.016 0.000 0.879 191 D CB 0.333 41.142 40.800 0.016 0.000 1.143 191 D HN 0.512 nan 8.370 nan 0.000 0.511 192 R N 0.000 120.504 120.500 0.007 0.000 2.786 192 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 192 R CA 0.000 56.103 56.100 0.004 0.000 0.921 192 R CB 0.000 30.301 30.300 0.002 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535