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 1m5q_1_Y DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLKR 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.803 175.800 0.004 0.000 0.967 12 F CA 0.000 58.003 58.000 0.006 0.000 1.383 12 F CB 0.000 39.009 39.000 0.016 0.000 1.145 13 V N 0.872 120.829 119.914 0.072 0.000 2.332 13 V HA -0.305 3.812 4.120 -0.004 0.000 0.248 13 V C 2.685 178.826 176.094 0.078 0.000 1.055 13 V CA 2.593 64.937 62.300 0.073 0.000 1.038 13 V CB -0.810 31.011 31.823 -0.005 0.000 0.651 13 V HN 0.653 nan 8.190 nan 0.000 0.450 14 A N -0.076 122.781 122.820 0.062 0.000 1.873 14 A HA -0.212 4.105 4.320 -0.004 0.000 0.215 14 A C 2.135 179.757 177.584 0.064 0.000 1.186 14 A CA 1.868 53.934 52.037 0.048 0.000 0.616 14 A CB -0.519 18.500 19.000 0.032 0.000 0.823 14 A HN 0.522 nan 8.150 nan 0.000 0.442 15 E N 0.186 120.444 120.200 0.096 0.000 2.085 15 E HA -0.134 4.214 4.350 -0.004 0.000 0.194 15 E C 1.918 178.559 176.600 0.068 0.000 0.994 15 E CA 1.135 57.583 56.400 0.081 0.000 0.801 15 E CB -0.362 29.397 29.700 0.098 0.000 0.743 15 E HN 0.632 nan 8.360 nan 0.000 0.453 16 L N 0.295 121.579 121.223 0.100 0.000 2.109 16 L HA -0.117 4.221 4.340 -0.004 0.000 0.207 16 L C 2.118 179.020 176.870 0.055 0.000 1.086 16 L CA 0.954 55.840 54.840 0.076 0.000 0.760 16 L CB -0.337 41.795 42.059 0.121 0.000 0.910 16 L HN 0.163 nan 8.230 nan 0.000 0.437 17 N N 0.404 119.136 118.700 0.053 0.000 2.272 17 N HA -0.190 4.547 4.740 -0.004 0.000 0.185 17 N C 1.422 176.944 175.510 0.021 0.000 1.014 17 N CA 0.931 53.998 53.050 0.030 0.000 0.870 17 N CB -0.019 38.482 38.487 0.023 0.000 0.975 17 N HN 0.203 nan 8.380 nan 0.000 0.433 18 N N -0.156 118.559 118.700 0.025 0.000 2.521 18 N HA 0.010 4.747 4.740 -0.004 0.000 0.188 18 N C 0.301 175.822 175.510 0.018 0.000 1.146 18 N CA 0.402 53.462 53.050 0.017 0.000 0.893 18 N CB 0.200 38.696 38.487 0.015 0.000 0.975 18 N HN 0.396 nan 8.380 nan 0.000 0.451 19 L N 0.304 121.540 121.223 0.022 0.000 2.857 19 L HA 0.288 4.625 4.340 -0.004 0.000 0.249 19 L C 0.131 177.015 176.870 0.024 0.000 1.172 19 L CA -0.175 54.680 54.840 0.024 0.000 0.980 19 L CB 0.306 42.379 42.059 0.024 0.000 1.299 19 L HN -0.060 nan 8.230 nan 0.000 0.535 20 L N 1.004 122.236 121.223 0.015 0.000 2.578 20 L HA 0.009 4.346 4.340 -0.004 0.000 0.279 20 L C 1.488 178.367 176.870 0.016 0.000 1.227 20 L CA 1.143 55.986 54.840 0.005 0.000 0.900 20 L CB 0.095 42.143 42.059 -0.018 0.000 1.144 20 L HN 0.464 nan 8.230 nan 0.000 0.496 21 G N 2.084 110.900 108.800 0.027 0.000 2.205 21 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.261 21 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.261 21 G C 0.358 175.283 174.900 0.043 0.000 0.980 21 G CA -0.347 44.777 45.100 0.039 0.000 0.632 21 G HN 0.481 nan 8.290 nan 0.000 0.533 22 R N 0.840 121.364 120.500 0.040 0.000 2.536 22 R HA 0.529 4.866 4.340 -0.004 0.000 0.279 22 R C 0.203 176.528 176.300 0.041 0.000 1.001 22 R CA -0.826 55.299 56.100 0.042 0.000 1.027 22 R CB 0.832 31.156 30.300 0.041 0.000 1.096 22 R HN 0.532 nan 8.270 nan 0.000 0.502 23 E N 1.662 121.886 120.200 0.040 0.000 2.316 23 E HA 0.264 4.611 4.350 -0.004 0.000 0.275 23 E C -0.484 176.137 176.600 0.036 0.000 1.029 23 E CA -0.477 55.946 56.400 0.038 0.000 0.871 23 E CB 0.819 30.540 29.700 0.034 0.000 1.022 23 E HN 0.392 nan 8.360 nan 0.000 0.418 24 V N 1.184 121.121 119.914 0.039 0.000 3.158 24 V HA 0.565 4.683 4.120 -0.004 0.000 0.311 24 V C -1.188 174.932 176.094 0.042 0.000 1.181 24 V CA -0.997 61.324 62.300 0.035 0.000 1.054 24 V CB 1.642 33.484 31.823 0.031 0.000 1.085 24 V HN 0.821 nan 8.190 nan 0.000 0.446 25 Q N 0.912 120.735 119.800 0.038 0.000 2.356 25 Q HA 0.807 5.144 4.340 -0.004 0.000 0.270 25 Q C -2.090 173.925 176.000 0.026 0.000 1.058 25 Q CA -0.787 55.040 55.803 0.040 0.000 0.802 25 Q CB 2.485 31.242 28.738 0.032 0.000 1.303 25 Q HN 0.732 nan 8.270 nan 0.000 0.444 26 V N 3.619 123.557 119.914 0.039 0.000 2.407 26 V HA 0.377 4.495 4.120 -0.004 0.000 0.291 26 V C -0.449 175.636 176.094 -0.015 0.000 1.018 26 V CA -0.781 61.527 62.300 0.013 0.000 0.842 26 V CB 1.636 33.501 31.823 0.071 0.000 0.996 26 V HN 0.728 nan 8.190 nan 0.000 0.426 27 V N 6.821 126.625 119.914 -0.182 0.000 2.407 27 V HA 0.462 4.580 4.120 -0.004 0.000 0.278 27 V C 0.041 176.087 176.094 -0.081 0.000 1.037 27 V CA -0.299 61.883 62.300 -0.196 0.000 0.900 27 V CB 1.386 32.902 31.823 -0.512 0.000 0.983 27 V HN 0.630 nan 8.190 nan 0.000 0.459 28 L N 3.671 124.913 121.223 0.031 0.000 2.334 28 L HA 0.446 4.784 4.340 -0.004 0.000 0.270 28 L C 1.377 178.309 176.870 0.103 0.000 1.018 28 L CA -0.464 54.435 54.840 0.099 0.000 0.811 28 L CB 1.880 44.026 42.059 0.145 0.000 1.271 28 L HN 0.722 nan 8.230 nan 0.000 0.443 29 S N -0.747 115.049 115.700 0.159 0.000 2.603 29 S HA -0.101 4.367 4.470 -0.004 0.000 0.229 29 S C 0.995 175.681 174.600 0.144 0.000 0.972 29 S CA 0.593 58.882 58.200 0.149 0.000 0.935 29 S CB -0.585 62.711 63.200 0.161 0.000 0.769 29 S HN 0.836 nan 8.310 nan 0.000 0.536 30 N N 0.907 119.682 118.700 0.126 0.000 2.314 30 N HA 0.233 4.971 4.740 -0.004 0.000 0.200 30 N C 1.207 176.749 175.510 0.053 0.000 1.135 30 N CA 0.545 53.638 53.050 0.072 0.000 0.835 30 N CB -0.281 38.214 38.487 0.013 0.000 0.989 30 N HN 0.531 nan 8.380 nan 0.000 0.478 31 G N -0.288 108.546 108.800 0.057 0.000 2.217 31 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.246 31 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.246 31 G C -0.260 174.652 174.900 0.019 0.000 0.990 31 G CA 0.080 45.201 45.100 0.036 0.000 0.627 31 G HN 0.487 nan 8.290 nan 0.000 0.522 32 E N -0.143 120.077 120.200 0.033 0.000 2.373 32 E HA 0.495 4.843 4.350 -0.004 0.000 0.263 32 E C -0.364 176.229 176.600 -0.013 0.000 1.073 32 E CA -0.156 56.243 56.400 -0.002 0.000 0.894 32 E CB 1.984 31.737 29.700 0.088 0.000 1.008 32 E HN 0.159 nan 8.360 nan 0.000 0.420 33 V N 3.251 123.086 119.914 -0.132 0.000 2.482 33 V HA 0.217 4.335 4.120 -0.004 0.000 0.295 33 V C -1.316 174.630 176.094 -0.246 0.000 1.026 33 V CA -0.775 61.466 62.300 -0.098 0.000 0.856 33 V CB 0.645 32.423 31.823 -0.075 0.000 1.001 33 V HN 0.555 nan 8.190 nan 0.000 0.424 34 Y N 3.332 123.636 120.300 0.007 0.000 2.341 34 Y HA 0.577 5.124 4.550 -0.004 0.000 0.337 34 Y C 0.284 176.191 175.900 0.012 0.000 1.014 34 Y CA -0.399 57.714 58.100 0.022 0.000 1.111 34 Y CB 1.834 40.313 38.460 0.031 0.000 1.194 34 Y HN 0.480 nan 8.280 nan 0.000 0.462 35 K N 2.532 123.004 120.400 0.119 0.000 2.376 35 K HA 0.795 5.112 4.320 -0.004 0.000 0.257 35 K C -0.637 176.021 176.600 0.097 0.000 0.939 35 K CA -0.446 55.889 56.287 0.080 0.000 0.809 35 K CB 1.337 33.855 32.500 0.029 0.000 1.121 35 K HN 0.906 nan 8.250 nan 0.000 0.425 36 G N 1.170 110.018 108.800 0.081 0.000 2.488 36 G HA2 0.260 4.217 3.960 -0.004 0.000 0.301 36 G HA3 0.260 4.217 3.960 -0.004 0.000 0.301 36 G C -1.580 173.352 174.900 0.053 0.000 1.339 36 G CA -0.726 44.414 45.100 0.066 0.000 0.803 36 G HN 0.371 nan 8.290 nan 0.000 0.482 37 V N 0.696 120.637 119.914 0.046 0.000 2.583 37 V HA 0.356 4.474 4.120 -0.004 0.000 0.287 37 V C 0.425 176.558 176.094 0.064 0.000 1.051 37 V CA -0.443 61.888 62.300 0.053 0.000 1.010 37 V CB 1.354 33.211 31.823 0.057 0.000 0.988 37 V HN 0.683 nan 8.190 nan 0.000 0.478 38 L N 4.368 125.629 121.223 0.062 0.000 2.385 38 L HA 0.233 4.571 4.340 -0.004 0.000 0.281 38 L C 0.811 177.733 176.870 0.087 0.000 1.106 38 L CA 0.646 55.525 54.840 0.065 0.000 0.856 38 L CB 0.074 42.161 42.059 0.047 0.000 1.186 38 L HN 0.739 nan 8.230 nan 0.000 0.453 39 H N 4.298 123.358 119.070 -0.017 0.000 2.439 39 H HA 0.633 5.187 4.556 -0.004 0.000 0.299 39 H C -0.043 175.285 175.328 -0.000 0.000 1.033 39 H CA 0.678 56.715 56.048 -0.019 0.000 1.348 39 H CB 0.610 30.337 29.762 -0.059 0.000 1.449 39 H HN 0.693 nan 8.280 nan 0.000 0.544 40 A N -0.106 122.738 122.820 0.039 0.000 2.605 40 A HA 0.568 4.885 4.320 -0.004 0.000 0.294 40 A C -1.816 175.801 177.584 0.055 0.000 1.062 40 A CA -0.186 51.856 52.037 0.007 0.000 0.682 40 A CB 1.274 20.297 19.000 0.038 0.000 1.278 40 A HN 0.174 nan 8.150 nan 0.000 0.410 41 V N 1.913 121.855 119.914 0.047 0.000 2.760 41 V HA 0.716 4.833 4.120 -0.004 0.000 0.309 41 V C -1.613 174.509 176.094 0.047 0.000 1.077 41 V CA -0.235 62.103 62.300 0.063 0.000 0.910 41 V CB 2.006 33.870 31.823 0.068 0.000 1.008 41 V HN 1.278 nan 8.190 nan 0.000 0.424 42 D N 3.681 124.108 120.400 0.044 0.000 2.621 42 D HA 0.394 5.032 4.640 -0.004 0.000 0.255 42 D C 0.483 176.775 176.300 -0.014 0.000 1.122 42 D CA -0.628 53.383 54.000 0.018 0.000 1.096 42 D CB 0.590 41.406 40.800 0.026 0.000 1.282 42 D HN 0.265 nan 8.370 nan 0.000 0.619 43 N N -0.724 117.953 118.700 -0.039 0.000 2.381 43 N HA -0.107 4.630 4.740 -0.004 0.000 0.182 43 N C 1.118 176.546 175.510 -0.138 0.000 1.025 43 N CA 0.854 53.859 53.050 -0.075 0.000 0.888 43 N CB -0.158 38.286 38.487 -0.072 0.000 0.965 43 N HN 0.500 nan 8.380 nan 0.000 0.438 44 Q N -0.069 119.629 119.800 -0.171 0.000 2.403 44 Q HA 0.152 4.490 4.340 -0.004 0.000 0.203 44 Q C -0.237 175.566 176.000 -0.328 0.000 0.932 44 Q CA -0.165 55.418 55.803 -0.367 0.000 0.945 44 Q CB 0.456 28.926 28.738 -0.446 0.000 1.045 44 Q HN 0.008 nan 8.270 nan 0.000 0.511 45 L N 0.710 121.870 121.223 -0.104 0.000 4.140 45 L HA -0.199 4.138 4.340 -0.004 0.000 0.406 45 L C -0.852 176.100 176.870 0.138 0.000 1.175 45 L CA 0.579 55.437 54.840 0.029 0.000 0.939 45 L CB -2.159 39.917 42.059 0.029 0.000 2.105 45 L HN 0.328 nan 8.230 nan 0.000 0.803 46 N N 0.604 119.388 118.700 0.139 0.000 2.508 46 N HA 0.464 5.202 4.740 -0.004 0.000 0.264 46 N C 0.270 175.871 175.510 0.151 0.000 1.216 46 N CA -0.081 53.092 53.050 0.205 0.000 0.943 46 N CB 1.250 39.856 38.487 0.198 0.000 1.113 46 N HN 0.122 nan 8.380 nan 0.000 0.447 47 I N 1.669 122.323 120.570 0.141 0.000 2.545 47 I HA 0.304 4.472 4.170 -0.004 0.000 0.292 47 I C -0.346 175.811 176.117 0.066 0.000 1.040 47 I CA -0.733 60.629 61.300 0.102 0.000 1.068 47 I CB 1.841 39.896 38.000 0.091 0.000 1.251 47 I HN 0.028 nan 8.210 nan 0.000 0.424 48 V N 6.610 126.552 119.914 0.047 0.000 2.417 48 V HA 0.505 4.622 4.120 -0.004 0.000 0.291 48 V C 0.085 176.145 176.094 -0.057 0.000 1.024 48 V CA -0.572 61.686 62.300 -0.070 0.000 0.861 48 V CB 2.139 33.949 31.823 -0.023 0.000 0.985 48 V HN 0.438 nan 8.190 nan 0.000 0.436 49 L N 3.720 124.849 121.223 -0.156 0.000 2.331 49 L HA 0.870 5.208 4.340 -0.004 0.000 0.275 49 L C 0.273 177.052 176.870 -0.151 0.000 1.022 49 L CA -0.653 54.141 54.840 -0.077 0.000 0.812 49 L CB 1.922 43.962 42.059 -0.031 0.000 1.257 49 L HN 0.711 nan 8.230 nan 0.000 0.435 50 A N 1.549 124.324 122.820 -0.075 0.000 2.317 50 A HA 0.467 4.784 4.320 -0.004 0.000 0.327 50 A C -0.005 177.560 177.584 -0.033 0.000 1.178 50 A CA -0.525 51.444 52.037 -0.114 0.000 0.817 50 A CB 0.463 19.420 19.000 -0.072 0.000 1.189 50 A HN 0.861 nan 8.150 nan 0.000 0.489 51 N N -0.541 118.143 118.700 -0.027 0.000 2.688 51 N HA -0.184 4.554 4.740 -0.004 0.000 0.258 51 N C -0.057 175.477 175.510 0.040 0.000 1.016 51 N CA 1.184 54.238 53.050 0.008 0.000 0.747 51 N CB -0.958 37.528 38.487 -0.001 0.000 0.895 51 N HN 1.124 nan 8.380 nan 0.000 0.543 52 A N -0.236 122.639 122.820 0.092 0.000 2.325 52 A HA 0.752 5.070 4.320 -0.004 0.000 0.333 52 A C 0.292 178.021 177.584 0.241 0.000 1.155 52 A CA -0.316 51.822 52.037 0.169 0.000 0.814 52 A CB 1.818 20.943 19.000 0.208 0.000 1.206 52 A HN 0.265 nan 8.150 nan 0.000 0.482 53 S N 0.269 116.079 115.700 0.183 0.000 2.570 53 S HA 0.621 5.088 4.470 -0.004 0.000 0.286 53 S C -0.468 174.046 174.600 -0.143 0.000 1.099 53 S CA -0.756 57.483 58.200 0.066 0.000 0.913 53 S CB 0.894 64.074 63.200 -0.034 0.000 1.085 53 S HN 1.010 nan 8.310 nan 0.000 0.480 54 N N 2.403 120.889 118.700 -0.357 0.000 2.491 54 N HA 0.456 5.193 4.740 -0.004 0.000 0.279 54 N C 0.450 175.794 175.510 -0.278 0.000 1.236 54 N CA -0.717 51.955 53.050 -0.631 0.000 0.982 54 N CB 0.140 38.148 38.487 -0.798 0.000 1.194 54 N HN 0.340 nan 8.380 nan 0.000 0.582 55 K N -0.490 119.774 120.400 -0.226 0.000 2.209 55 K HA 0.024 4.341 4.320 -0.004 0.000 0.204 55 K C 1.334 177.878 176.600 -0.093 0.000 1.048 55 K CA 1.143 57.354 56.287 -0.126 0.000 0.940 55 K CB -0.905 31.539 32.500 -0.093 0.000 0.729 55 K HN 0.714 nan 8.250 nan 0.000 0.451 56 A N 0.201 122.964 122.820 -0.094 0.000 2.239 56 A HA 0.213 4.530 4.320 -0.004 0.000 0.209 56 A C 1.434 178.981 177.584 -0.063 0.000 1.171 56 A CA 1.127 53.128 52.037 -0.060 0.000 0.768 56 A CB -0.471 18.506 19.000 -0.038 0.000 0.790 56 A HN 0.381 nan 8.150 nan 0.000 0.478 57 G N -0.849 107.901 108.800 -0.084 0.000 2.176 57 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.253 57 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.253 57 G C -0.117 174.711 174.900 -0.119 0.000 0.979 57 G CA 0.264 45.312 45.100 -0.087 0.000 0.641 57 G HN 0.639 nan 8.290 nan 0.000 0.530 58 E N 0.544 120.671 120.200 -0.123 0.000 2.290 58 E HA 0.456 4.803 4.350 -0.004 0.000 0.277 58 E C 0.160 176.522 176.600 -0.396 0.000 1.035 58 E CA 0.058 56.315 56.400 -0.238 0.000 0.873 58 E CB 0.976 30.638 29.700 -0.063 0.000 1.029 58 E HN 0.325 nan 8.360 nan 0.000 0.419 59 K N 3.344 123.370 120.400 -0.624 0.000 2.324 59 K HA 0.481 4.798 4.320 -0.004 0.000 0.253 59 K C -1.532 174.602 176.600 -0.775 0.000 0.932 59 K CA -0.500 55.498 56.287 -0.481 0.000 0.799 59 K CB 0.850 33.219 32.500 -0.218 0.000 1.154 59 K HN 0.288 nan 8.250 nan 0.000 0.425 60 F N 1.944 121.922 119.950 0.046 0.000 2.576 60 F HA 0.268 4.792 4.527 -0.004 0.000 0.313 60 F C 1.304 177.085 175.800 -0.031 0.000 1.078 60 F CA -0.969 57.036 58.000 0.008 0.000 0.921 60 F CB 1.594 40.595 39.000 0.001 0.000 1.232 60 F HN 0.608 nan 8.300 nan 0.000 0.459 61 N N 1.384 120.161 118.700 0.128 0.000 2.149 61 N HA -0.094 4.643 4.740 -0.004 0.000 0.188 61 N C -0.083 175.393 175.510 -0.058 0.000 1.019 61 N CA 1.261 54.325 53.050 0.022 0.000 0.857 61 N CB 0.234 38.731 38.487 0.017 0.000 0.997 61 N HN 0.596 nan 8.380 nan 0.000 0.426 62 R N -0.123 120.336 120.500 -0.069 0.000 2.604 62 R HA 0.447 4.784 4.340 -0.004 0.000 0.281 62 R C -1.576 174.513 176.300 -0.352 0.000 1.020 62 R CA -0.633 55.274 56.100 -0.323 0.000 0.899 62 R CB 2.711 32.706 30.300 -0.510 0.000 1.205 62 R HN -0.163 nan 8.270 nan 0.000 0.450 63 V N 4.195 123.820 119.914 -0.481 0.000 2.443 63 V HA 0.445 4.563 4.120 -0.004 0.000 0.293 63 V C -1.019 174.776 176.094 -0.498 0.000 1.021 63 V CA -0.699 61.346 62.300 -0.425 0.000 0.848 63 V CB 1.386 32.957 31.823 -0.420 0.000 0.998 63 V HN 0.549 nan 8.190 nan 0.000 0.424 64 F N 5.513 125.368 119.950 -0.159 0.000 2.371 64 F HA 0.592 5.116 4.527 -0.005 0.000 0.363 64 F C 0.474 176.212 175.800 -0.104 0.000 1.122 64 F CA -0.279 57.666 58.000 -0.091 0.000 1.129 64 F CB 0.671 39.631 39.000 -0.067 0.000 1.173 64 F HN 0.266 nan 8.300 nan 0.000 0.489 68 R N 0.198 120.284 120.500 -0.690 0.000 2.200 68 R HA -0.040 4.298 4.340 -0.004 0.000 0.234 68 R C 0.452 176.432 176.300 -0.533 0.000 1.127 68 R CA 2.229 57.963 56.100 -0.610 0.000 0.989 68 R CB -0.301 29.532 30.300 -0.778 0.000 0.869 68 R HN 0.565 nan 8.270 nan 0.000 0.459 69 Y N -0.687 119.563 120.300 -0.084 0.000 2.458 69 Y HA 0.243 4.791 4.550 -0.004 0.000 0.256 69 Y C 0.294 176.206 175.900 0.020 0.000 1.159 69 Y CA -0.356 57.731 58.100 -0.023 0.000 1.261 69 Y CB 0.565 39.008 38.460 -0.028 0.000 1.119 69 Y HN -0.116 nan 8.280 nan 0.000 0.524 70 I N 0.302 120.948 120.570 0.127 0.000 2.352 70 I HA 0.050 4.217 4.170 -0.004 0.000 0.290 70 I C 0.647 176.830 176.117 0.109 0.000 1.036 70 I CA -0.147 61.227 61.300 0.123 0.000 1.336 70 I CB 1.312 39.405 38.000 0.155 0.000 1.407 70 I HN -0.038 nan 8.210 nan 0.000 0.497 71 V N 5.382 125.341 119.914 0.075 0.000 2.436 71 V HA 0.020 4.137 4.120 -0.004 0.000 0.240 71 V C 0.442 176.652 176.094 0.193 0.000 1.040 71 V CA 0.945 63.315 62.300 0.117 0.000 1.052 71 V CB -0.470 31.418 31.823 0.109 0.000 0.707 71 V HN 0.854 nan 8.190 nan 0.000 0.469 72 H N -1.821 117.300 119.070 0.085 0.000 3.014 72 H HA 0.611 5.164 4.556 -0.005 0.000 0.337 72 H C -1.736 173.605 175.328 0.022 0.000 1.320 72 H CA -1.135 54.943 56.048 0.049 0.000 1.128 72 H CB 1.852 31.625 29.762 0.017 0.000 1.862 72 H HN 0.158 nan 8.280 nan 0.000 0.536 73 I N 1.863 122.470 120.570 0.062 0.000 2.509 73 I HA 0.259 4.427 4.170 -0.004 0.000 0.293 73 I C -1.004 175.129 176.117 0.027 0.000 1.020 73 I CA -0.514 60.786 61.300 -0.000 0.000 1.088 73 I CB 1.994 39.972 38.000 -0.038 0.000 1.267 73 I HN 0.458 nan 8.210 nan 0.000 0.430 74 D N 3.784 124.214 120.400 0.051 0.000 2.671 74 D HA 0.310 4.948 4.640 -0.004 0.000 0.232 74 D C -0.606 175.707 176.300 0.021 0.000 1.114 74 D CA -0.498 53.531 54.000 0.049 0.000 0.858 74 D CB 2.099 42.963 40.800 0.106 0.000 1.544 74 D HN 0.486 nan 8.370 nan 0.000 0.471 75 S N -0.735 114.969 115.700 0.008 0.000 2.576 75 S HA 0.250 4.717 4.470 -0.004 0.000 0.276 75 S C 1.061 175.674 174.600 0.021 0.000 1.339 75 S CA -0.204 58.003 58.200 0.011 0.000 1.039 75 S CB 1.001 64.205 63.200 0.006 0.000 0.902 75 S HN 0.577 nan 8.310 nan 0.000 0.516 76 T N -1.355 113.214 114.554 0.024 0.000 2.971 76 T HA 0.254 4.601 4.350 -0.004 0.000 0.252 76 T C 0.106 174.820 174.700 0.024 0.000 1.022 76 T CA -0.298 61.817 62.100 0.024 0.000 0.980 76 T CB -0.326 68.558 68.868 0.026 0.000 1.044 76 T HN 0.729 nan 8.240 nan 0.000 0.501 77 E N 1.629 121.845 120.200 0.027 0.000 2.277 77 E HA 0.449 4.796 4.350 -0.004 0.000 0.274 77 E C -0.297 176.319 176.600 0.027 0.000 1.022 77 E CA -0.844 55.574 56.400 0.030 0.000 0.853 77 E CB 1.299 31.023 29.700 0.040 0.000 1.086 77 E HN 0.294 nan 8.360 nan 0.000 0.397 78 R N 1.703 122.218 120.500 0.025 0.000 2.560 78 R HA 0.315 4.653 4.340 -0.004 0.000 0.270 78 R C 0.211 176.525 176.300 0.023 0.000 1.074 78 R CA -0.910 55.203 56.100 0.021 0.000 1.140 78 R CB 0.564 30.875 30.300 0.019 0.000 1.073 78 R HN 0.244 nan 8.270 nan 0.000 0.527 79 R N 1.551 122.061 120.500 0.017 0.000 2.641 79 R HA 0.121 4.458 4.340 -0.004 0.000 0.269 79 R C 0.654 176.940 176.300 -0.023 0.000 1.074 79 R CA -0.332 55.775 56.100 0.011 0.000 1.133 79 R CB 0.257 30.566 30.300 0.016 0.000 1.029 79 R HN 0.659 nan 8.270 nan 0.000 0.488 80 I N 1.174 121.688 120.570 -0.095 0.000 2.754 80 I HA -0.077 4.091 4.170 -0.004 0.000 0.285 80 I C 0.700 176.736 176.117 -0.135 0.000 1.166 80 I CA 0.072 61.276 61.300 -0.160 0.000 1.417 80 I CB 0.563 38.272 38.000 -0.486 0.000 1.382 80 I HN 0.453 nan 8.210 nan 0.000 0.588 84 E N 0.955 121.125 120.200 -0.050 0.000 2.106 84 E HA -0.084 4.264 4.350 -0.004 0.000 0.192 84 E C 1.315 178.000 176.600 0.141 0.000 0.984 84 E CA 1.240 57.692 56.400 0.087 0.000 0.806 84 E CB -0.030 29.789 29.700 0.199 0.000 0.750 84 E HN 0.169 nan 8.360 nan 0.000 0.458 85 F N 1.069 120.870 119.950 -0.247 0.000 2.134 85 F HA -0.160 4.365 4.527 -0.004 0.000 0.299 85 F C 2.142 177.906 175.800 -0.059 0.000 1.097 85 F CA 1.566 59.328 58.000 -0.398 0.000 1.264 85 F CB -0.292 38.367 39.000 -0.569 0.000 1.001 85 F HN 0.024 nan 8.300 nan 0.000 0.479 86 A N 0.454 123.381 122.820 0.179 0.000 1.883 86 A HA -0.241 4.076 4.320 -0.004 0.000 0.217 86 A C 2.235 179.845 177.584 0.044 0.000 1.186 86 A CA 2.104 54.228 52.037 0.145 0.000 0.624 86 A CB -0.734 18.377 19.000 0.184 0.000 0.822 86 A HN 0.472 nan 8.150 nan 0.000 0.444 87 K N -0.581 119.836 120.400 0.029 0.000 2.002 87 K HA -0.176 4.141 4.320 -0.004 0.000 0.209 87 K C 2.345 178.951 176.600 0.011 0.000 1.048 87 K CA 1.708 58.008 56.287 0.023 0.000 0.930 87 K CB -0.270 32.243 32.500 0.022 0.000 0.714 87 K HN 0.587 nan 8.250 nan 0.000 0.438 88 Q N 0.012 119.822 119.800 0.016 0.000 2.170 88 Q HA -0.127 4.211 4.340 -0.004 0.000 0.203 88 Q C 2.108 178.064 176.000 -0.075 0.000 0.976 88 Q CA 1.270 57.069 55.803 -0.008 0.000 0.858 88 Q CB -0.130 28.663 28.738 0.091 0.000 0.907 88 Q HN 0.352 nan 8.270 nan 0.000 0.433 89 A N 0.922 123.659 122.820 -0.140 0.000 1.968 89 A HA -0.166 4.152 4.320 -0.004 0.000 0.217 89 A C 1.951 179.628 177.584 0.155 0.000 1.169 89 A CA 0.893 52.920 52.037 -0.016 0.000 0.638 89 A CB -0.178 18.773 19.000 -0.081 0.000 0.812 89 A HN 0.158 nan 8.150 nan 0.000 0.446 90 E N 0.700 120.947 120.200 0.079 0.000 2.077 90 E HA -0.183 4.165 4.350 -0.004 0.000 0.193 90 E C 1.874 178.500 176.600 0.043 0.000 0.989 90 E CA 1.355 57.806 56.400 0.085 0.000 0.800 90 E CB -0.200 29.533 29.700 0.054 0.000 0.746 90 E HN 0.702 nan 8.360 nan 0.000 0.452 91 K N -0.014 120.383 120.400 -0.004 0.000 2.097 91 K HA -0.070 4.248 4.320 -0.004 0.000 0.206 91 K C 2.283 178.826 176.600 -0.095 0.000 1.049 91 K CA 1.098 57.361 56.287 -0.040 0.000 0.933 91 K CB -0.062 32.409 32.500 -0.050 0.000 0.717 91 K HN 0.177 nan 8.250 nan 0.000 0.442 92 I N -0.448 120.021 120.570 -0.168 0.000 2.480 92 I HA -0.110 4.057 4.170 -0.004 0.000 0.251 92 I C 0.442 176.231 176.117 -0.546 0.000 1.124 92 I CA 0.859 61.892 61.300 -0.444 0.000 1.444 92 I CB 0.258 37.850 38.000 -0.680 0.000 1.098 92 I HN -0.017 nan 8.210 nan 0.000 0.428 93 F N 0.668 120.609 119.950 -0.015 0.000 2.679 93 F HA 0.385 4.909 4.527 -0.004 0.000 0.354 93 F C -2.362 173.439 175.800 0.002 0.000 1.423 93 F CA -2.245 55.755 58.000 -0.001 0.000 1.141 93 F CB -0.466 38.539 39.000 0.008 0.000 1.168 93 F HN -0.269 nan 8.300 nan 0.000 0.530 94 P HA 0.029 nan 4.420 nan 0.000 0.257 94 P C 0.770 178.120 177.300 0.084 0.000 1.144 94 P CA 1.487 64.634 63.100 0.079 0.000 0.761 94 P CB 0.193 31.917 31.700 0.039 0.000 0.734 98 K N 3.344 123.784 120.400 0.066 0.000 2.507 98 K HA 0.481 4.799 4.320 -0.004 0.000 0.252 98 K C -1.349 175.311 176.600 0.100 0.000 0.943 98 K CA -0.643 55.685 56.287 0.069 0.000 0.808 98 K CB 2.583 35.096 32.500 0.021 0.000 1.142 98 K HN 0.734 nan 8.250 nan 0.000 0.426 99 Y N 4.256 124.577 120.300 0.035 0.000 2.350 99 Y HA 0.281 4.829 4.550 -0.004 0.000 0.340 99 Y C -0.316 175.596 175.900 0.021 0.000 1.006 99 Y CA -0.907 57.215 58.100 0.037 0.000 1.166 99 Y CB 0.604 39.087 38.460 0.039 0.000 1.168 99 Y HN 0.388 nan 8.280 nan 0.000 0.502 100 I N 7.352 127.501 120.570 -0.702 0.000 2.337 100 I HA 0.100 4.268 4.170 -0.004 0.000 0.285 100 I C 1.176 176.805 176.117 -0.813 0.000 1.041 100 I CA -0.105 60.875 61.300 -0.534 0.000 1.199 100 I CB 0.970 38.802 38.000 -0.279 0.000 1.370 100 I HN 0.839 nan 8.210 nan 0.000 0.470 101 E N 4.648 124.448 120.200 -0.668 0.000 2.209 101 E HA -0.238 4.109 4.350 -0.004 0.000 0.196 101 E C 1.598 178.098 176.600 -0.166 0.000 0.993 101 E CA 1.252 57.444 56.400 -0.346 0.000 0.819 101 E CB 0.353 30.073 29.700 0.032 0.000 0.745 101 E HN 0.663 nan 8.360 nan 0.000 0.477 102 E N -0.518 119.592 120.200 -0.149 0.000 2.130 102 E HA -0.182 4.165 4.350 -0.004 0.000 0.196 102 E C 1.160 177.713 176.600 -0.078 0.000 0.998 102 E CA 1.785 58.133 56.400 -0.085 0.000 0.806 102 E CB 0.112 29.767 29.700 -0.076 0.000 0.738 102 E HN 0.379 nan 8.360 nan 0.000 0.459 103 T N -2.882 111.603 114.554 -0.115 0.000 3.111 103 T HA 0.127 4.474 4.350 -0.004 0.000 0.284 103 T C 0.304 174.960 174.700 -0.073 0.000 0.983 103 T CA 0.191 62.244 62.100 -0.079 0.000 0.900 103 T CB 0.136 68.959 68.868 -0.075 0.000 1.132 103 T HN 0.157 nan 8.240 nan 0.000 0.531 104 N N 0.322 118.955 118.700 -0.111 0.000 2.754 104 N HA -0.150 4.588 4.740 -0.004 0.000 0.248 104 N C -0.791 174.717 175.510 -0.003 0.000 1.093 104 N CA 0.541 53.594 53.050 0.006 0.000 0.699 104 N CB -1.795 36.744 38.487 0.086 0.000 1.016 104 N HN 0.493 nan 8.380 nan 0.000 0.552 105 V N -0.075 119.744 119.914 -0.158 0.000 2.815 105 V HA 0.674 4.792 4.120 -0.004 0.000 0.314 105 V C 0.251 176.298 176.094 -0.078 0.000 1.064 105 V CA -0.830 61.416 62.300 -0.090 0.000 0.952 105 V CB 2.235 34.001 31.823 -0.095 0.000 1.020 105 V HN -0.023 nan 8.190 nan 0.000 0.439 106 V N 4.767 124.696 119.914 0.025 0.000 2.448 106 V HA 0.491 4.609 4.120 -0.004 0.000 0.295 106 V C -0.374 175.752 176.094 0.054 0.000 1.025 106 V CA -0.472 61.894 62.300 0.109 0.000 0.859 106 V CB 1.591 33.582 31.823 0.280 0.000 0.988 106 V HN 0.589 nan 8.190 nan 0.000 0.431 107 L N 5.889 127.128 121.223 0.026 0.000 2.309 107 L HA 0.636 4.974 4.340 -0.004 0.000 0.282 107 L C -0.601 176.258 176.870 -0.019 0.000 1.036 107 L CA -0.419 54.416 54.840 -0.009 0.000 0.806 107 L CB 1.655 43.698 42.059 -0.025 0.000 1.220 107 L HN 0.467 nan 8.230 nan 0.000 0.429 108 I N 2.513 123.038 120.570 -0.075 0.000 2.439 108 I HA 0.490 4.658 4.170 -0.004 0.000 0.283 108 I C 0.724 176.747 176.117 -0.158 0.000 1.023 108 I CA -0.244 60.952 61.300 -0.173 0.000 1.100 108 I CB 1.429 39.198 38.000 -0.385 0.000 1.238 108 I HN 0.872 nan 8.210 nan 0.000 0.445 109 G N 5.751 114.492 108.800 -0.098 0.000 2.552 109 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.265 109 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.265 109 G C 0.116 174.988 174.900 -0.046 0.000 1.234 109 G CA 0.287 45.351 45.100 -0.060 0.000 0.944 109 G HN 0.639 nan 8.290 nan 0.000 0.568 110 D N 0.154 120.531 120.400 -0.037 0.000 2.500 110 D HA 0.170 4.808 4.640 -0.004 0.000 0.217 110 D C 1.459 177.740 176.300 -0.032 0.000 1.159 110 D CA 0.159 54.141 54.000 -0.029 0.000 0.828 110 D CB 0.784 41.573 40.800 -0.018 0.000 1.039 110 D HN 0.413 nan 8.370 nan 0.000 0.512 111 K N 0.557 120.934 120.400 -0.039 0.000 2.483 111 K HA 0.225 4.543 4.320 -0.004 0.000 0.206 111 K C -0.290 176.284 176.600 -0.043 0.000 1.086 111 K CA 0.074 56.340 56.287 -0.034 0.000 1.052 111 K CB 2.537 35.022 32.500 -0.025 0.000 0.904 111 K HN -0.156 nan 8.250 nan 0.000 0.557 112 V N 1.540 121.418 119.914 -0.060 0.000 2.656 112 V HA 0.432 4.550 4.120 -0.004 0.000 0.307 112 V C -0.750 175.309 176.094 -0.058 0.000 1.051 112 V CA -0.957 61.303 62.300 -0.066 0.000 0.893 112 V CB 1.993 33.756 31.823 -0.100 0.000 0.999 112 V HN 0.131 nan 8.190 nan 0.000 0.426 113 R N 3.215 123.686 120.500 -0.048 0.000 2.574 113 R HA 0.802 5.139 4.340 -0.004 0.000 0.288 113 R C -2.242 174.028 176.300 -0.050 0.000 1.004 113 R CA -0.384 55.690 56.100 -0.043 0.000 0.895 113 R CB 2.258 32.530 30.300 -0.048 0.000 1.191 113 R HN 0.518 nan 8.270 nan 0.000 0.444 114 V N 3.441 123.329 119.914 -0.043 0.000 2.540 114 V HA 0.507 4.624 4.120 -0.004 0.000 0.302 114 V C -0.092 175.942 176.094 -0.100 0.000 1.035 114 V CA -0.591 61.651 62.300 -0.096 0.000 0.873 114 V CB 1.575 33.316 31.823 -0.137 0.000 0.992 114 V HN 0.981 nan 8.190 nan 0.000 0.428 115 S N 2.153 117.794 115.700 -0.097 0.000 2.806 115 S HA 0.442 4.910 4.470 -0.004 0.000 0.315 115 S C 0.741 175.349 174.600 0.012 0.000 1.127 115 S CA -0.139 58.030 58.200 -0.052 0.000 0.918 115 S CB 1.657 64.826 63.200 -0.053 0.000 1.240 115 S HN 0.872 nan 8.310 nan 0.000 0.552 116 E N -0.081 120.137 120.200 0.030 0.000 2.478 116 E HA -0.017 4.331 4.350 -0.004 0.000 0.198 116 E C 1.328 178.040 176.600 0.187 0.000 1.046 116 E CA 0.960 57.419 56.400 0.099 0.000 0.870 116 E CB -0.747 28.975 29.700 0.037 0.000 0.818 116 E HN 0.779 nan 8.360 nan 0.000 0.527 117 I N -3.598 116.997 120.570 0.042 0.000 4.025 117 I HA 0.532 4.699 4.170 -0.004 0.000 0.336 117 I C 0.588 176.543 176.117 -0.270 0.000 1.390 117 I CA -0.237 61.043 61.300 -0.033 0.000 1.099 117 I CB 1.003 38.982 38.000 -0.035 0.000 1.049 117 I HN 0.071 nan 8.210 nan 0.000 0.394 118 G N 0.603 109.126 108.800 -0.462 0.000 2.337 118 G HA2 0.333 4.290 3.960 -0.004 0.000 0.298 118 G HA3 0.333 4.290 3.960 -0.004 0.000 0.298 118 G C -1.702 172.913 174.900 -0.475 0.000 1.335 118 G CA -0.533 44.165 45.100 -0.669 0.000 0.875 118 G HN -0.083 nan 8.290 nan 0.000 0.579 119 V N 0.670 120.353 119.914 -0.385 0.000 2.435 119 V HA 0.578 4.696 4.120 -0.004 0.000 0.290 119 V C 0.084 176.101 176.094 -0.128 0.000 1.030 119 V CA -0.547 61.635 62.300 -0.196 0.000 0.881 119 V CB 1.526 33.278 31.823 -0.118 0.000 0.983 119 V HN 0.683 nan 8.190 nan 0.000 0.445 120 E N 2.405 122.551 120.200 -0.091 0.000 2.183 120 E HA 0.705 5.052 4.350 -0.004 0.000 0.271 120 E C 0.172 176.742 176.600 -0.049 0.000 0.919 120 E CA -0.061 56.298 56.400 -0.068 0.000 0.781 120 E CB 2.127 31.789 29.700 -0.062 0.000 1.140 120 E HN 1.047 nan 8.360 nan 0.000 0.402 121 G N 0.361 109.137 108.800 -0.039 0.000 2.392 121 G HA2 0.012 3.970 3.960 -0.004 0.000 0.677 121 G HA3 0.012 3.970 3.960 -0.004 0.000 0.677 121 G C -1.711 173.178 174.900 -0.018 0.000 1.334 121 G CA -0.667 44.416 45.100 -0.029 0.000 0.961 121 G HN 0.466 nan 8.290 nan 0.000 0.616 122 V N 0.403 120.311 119.914 -0.011 0.000 3.040 122 V HA 1.022 5.139 4.120 -0.004 0.000 0.312 122 V C 0.852 176.951 176.094 0.009 0.000 1.115 122 V CA 1.347 63.646 62.300 -0.001 0.000 0.998 122 V CB 1.698 33.520 31.823 -0.003 0.000 1.042 122 V HN 3.067 nan 8.190 nan 0.000 0.433 123 G N 5.121 113.932 108.800 0.019 0.000 2.525 123 G HA2 -0.052 3.906 3.960 -0.004 0.000 0.685 123 G HA3 -0.052 3.906 3.960 -0.004 0.000 0.685 123 G C -2.604 172.325 174.900 0.048 0.000 1.290 123 G CA -0.138 44.979 45.100 0.029 0.000 0.915 123 G HN 0.577 nan 8.290 nan 0.000 0.548 124 P HA -0.048 nan 4.420 nan 0.000 0.216 124 P C 2.145 179.530 177.300 0.141 0.000 1.153 124 P CA 1.876 65.029 63.100 0.088 0.000 0.858 124 P CB 0.054 31.801 31.700 0.079 0.000 0.789 125 V N 0.063 120.058 119.914 0.134 0.000 2.307 125 V HA -0.237 3.880 4.120 -0.004 0.000 0.245 125 V C 2.476 178.642 176.094 0.119 0.000 1.045 125 V CA 2.220 64.625 62.300 0.176 0.000 1.024 125 V CB -1.781 30.047 31.823 0.009 0.000 0.651 125 V HN 0.102 nan 8.190 nan 0.000 0.449 126 A N -0.396 122.458 122.820 0.057 0.000 1.902 126 A HA -0.199 4.118 4.320 -0.004 0.000 0.217 126 A C 2.203 179.847 177.584 0.100 0.000 1.181 126 A CA 1.658 53.726 52.037 0.051 0.000 0.623 126 A CB -0.410 18.601 19.000 0.019 0.000 0.818 126 A HN 0.520 nan 8.150 nan 0.000 0.443 127 E N -0.429 119.832 120.200 0.103 0.000 2.077 127 E HA -0.194 4.153 4.350 -0.004 0.000 0.193 127 E C 2.151 178.844 176.600 0.154 0.000 0.989 127 E CA 1.447 57.910 56.400 0.106 0.000 0.800 127 E CB -0.341 29.408 29.700 0.081 0.000 0.746 127 E HN 0.570 nan 8.360 nan 0.000 0.452 128 R N 1.092 121.716 120.500 0.207 0.000 2.115 128 R HA -0.020 4.317 4.340 -0.004 0.000 0.230 128 R C 2.055 178.570 176.300 0.358 0.000 1.111 128 R CA 1.404 57.654 56.100 0.250 0.000 0.976 128 R CB -0.502 29.957 30.300 0.264 0.000 0.870 128 R HN 0.134 nan 8.270 nan 0.000 0.445 129 A N 0.724 123.789 122.820 0.408 0.000 1.902 129 A HA -0.158 4.159 4.320 -0.004 0.000 0.217 129 A C 1.909 179.747 177.584 0.423 0.000 1.181 129 A CA 1.687 53.986 52.037 0.437 0.000 0.623 129 A CB -0.372 18.788 19.000 0.267 0.000 0.818 129 A HN 0.388 nan 8.150 nan 0.000 0.443 130 K N -0.972 119.592 120.400 0.272 0.000 2.097 130 K HA -0.127 4.191 4.320 -0.004 0.000 0.206 130 K C 2.277 179.045 176.600 0.281 0.000 1.049 130 K CA 1.425 57.850 56.287 0.229 0.000 0.933 130 K CB -0.135 32.432 32.500 0.110 0.000 0.717 130 K HN 0.203 nan 8.250 nan 0.000 0.442 131 R N 1.148 121.791 120.500 0.238 0.000 2.081 131 R HA -0.020 4.317 4.340 -0.004 0.000 0.235 131 R C 2.124 178.580 176.300 0.261 0.000 1.131 131 R CA 0.969 57.191 56.100 0.204 0.000 0.960 131 R CB -0.502 29.885 30.300 0.144 0.000 0.856 131 R HN 0.174 nan 8.270 nan 0.000 0.436 132 L N -0.682 120.733 121.223 0.320 0.000 2.093 132 L HA -0.135 4.202 4.340 -0.004 0.000 0.208 132 L C 1.882 179.118 176.870 0.610 0.000 1.085 132 L CA 1.375 56.434 54.840 0.364 0.000 0.755 132 L CB -0.288 41.922 42.059 0.251 0.000 0.904 132 L HN 0.220 nan 8.230 nan 0.000 0.435 133 F N 1.282 121.558 119.950 0.542 0.000 2.095 133 F HA -0.291 4.233 4.527 -0.004 0.000 0.298 133 F C 2.369 178.359 175.800 0.318 0.000 1.104 133 F CA 2.035 60.285 58.000 0.418 0.000 1.232 133 F CB 0.022 39.112 39.000 0.151 0.000 0.987 133 F HN 0.106 nan 8.300 nan 0.000 0.475 134 E N -0.164 120.335 120.200 0.498 0.000 2.118 134 E HA -0.239 4.109 4.350 -0.004 0.000 0.195 134 E C 2.114 178.858 176.600 0.240 0.000 0.992 134 E CA 1.379 57.977 56.400 0.330 0.000 0.804 134 E CB -0.170 29.669 29.700 0.231 0.000 0.741 134 E HN 0.364 nan 8.360 nan 0.000 0.458 135 E N 0.041 120.381 120.200 0.233 0.000 2.085 135 E HA -0.182 4.165 4.350 -0.004 0.000 0.194 135 E C 1.868 178.507 176.600 0.066 0.000 0.994 135 E CA 0.987 57.456 56.400 0.115 0.000 0.801 135 E CB -0.262 29.475 29.700 0.062 0.000 0.743 135 E HN 0.290 nan 8.360 nan 0.000 0.453 136 F N 0.593 120.555 119.950 0.019 0.000 2.171 136 F HA -0.094 4.431 4.527 -0.004 0.000 0.300 136 F C 2.325 178.096 175.800 -0.048 0.000 1.090 136 F CA 0.735 58.711 58.000 -0.041 0.000 1.293 136 F CB -0.292 38.636 39.000 -0.121 0.000 1.013 136 F HN -0.029 nan 8.300 nan 0.000 0.486 137 L N -0.439 120.881 121.223 0.162 0.000 2.465 137 L HA -0.117 4.221 4.340 -0.004 0.000 0.224 137 L C 1.716 178.638 176.870 0.088 0.000 1.145 137 L CA 0.919 55.831 54.840 0.121 0.000 0.834 137 L CB -0.441 41.722 42.059 0.174 0.000 0.944 137 L HN 0.027 nan 8.230 nan 0.000 0.451 138 K N 0.429 120.872 120.400 0.071 0.000 2.458 138 K HA 0.163 4.481 4.320 -0.004 0.000 0.194 138 K C -0.123 176.483 176.600 0.010 0.000 1.024 138 K CA -0.094 56.217 56.287 0.040 0.000 1.108 138 K CB 0.328 32.850 32.500 0.036 0.000 0.846 138 K HN 0.228 nan 8.250 nan 0.000 0.518 139 R N 0.000 120.502 120.500 0.004 0.000 2.786 139 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 139 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 139 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535