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 2wdv_1_G DATA FIRST_RESID 8 DATA SEQUENCE QRPVNLDLQT IRFPITAIAS ILHRVSGVIT FVAVGILLWL LGTSLSSPEG DATA SEQUENCE FEQASAIMGS FFVKFIMWGI LTALAYHVVV GIRHMMMDFG YLEETFEAGK DATA SEQUENCE RSAKISFVIT VVLSLLAGVL V 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.001 176.000 0.002 0.000 1.003 8 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 8 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 9 R N 2.252 122.753 120.500 0.002 0.000 2.594 9 R HA 0.433 4.773 4.340 -0.000 0.000 0.272 9 R C -1.748 174.554 176.300 0.003 0.000 1.074 9 R CA -0.884 55.217 56.100 0.002 0.000 1.105 9 R CB 0.331 30.632 30.300 0.002 0.000 1.008 9 R HN 0.413 nan 8.270 nan 0.000 0.472 10 P HA 0.231 nan 4.420 nan 0.000 0.284 10 P C -1.185 176.117 177.300 0.003 0.000 1.258 10 P CA -0.555 62.547 63.100 0.003 0.000 0.824 10 P CB 1.436 33.138 31.700 0.003 0.000 1.038 11 V N -0.781 119.135 119.914 0.005 0.000 2.962 11 V HA 0.591 4.711 4.120 -0.000 0.000 0.313 11 V C -0.737 175.360 176.094 0.005 0.000 1.099 11 V CA -1.034 61.269 62.300 0.005 0.000 0.971 11 V CB 1.993 33.820 31.823 0.007 0.000 1.028 11 V HN 0.577 nan 8.190 nan 0.000 0.430 12 N N 3.610 122.312 118.700 0.002 0.000 2.415 12 N HA 0.395 5.135 4.740 -0.000 0.000 0.246 12 N C -0.592 174.922 175.510 0.006 0.000 1.078 12 N CA -0.302 52.748 53.050 0.001 0.000 0.942 12 N CB 1.009 39.493 38.487 -0.006 0.000 1.140 12 N HN 0.770 nan 8.380 nan 0.000 0.501 13 L N 2.870 124.101 121.223 0.013 0.000 3.431 13 L HA 0.307 4.647 4.340 -0.000 0.000 0.316 13 L C -0.406 176.484 176.870 0.034 0.000 1.305 13 L CA -0.246 54.608 54.840 0.025 0.000 0.995 13 L CB -0.031 42.046 42.059 0.030 0.000 1.411 13 L HN 0.463 nan 8.230 nan 0.000 0.610 14 D N 0.687 121.101 120.400 0.023 0.000 2.385 14 D HA 0.010 4.650 4.640 -0.000 0.000 0.260 14 D C 1.457 177.781 176.300 0.040 0.000 1.326 14 D CA 0.266 54.283 54.000 0.028 0.000 1.023 14 D CB 0.426 41.235 40.800 0.016 0.000 1.083 14 D HN 0.297 nan 8.370 nan 0.000 0.517 15 L N 2.634 123.905 121.223 0.080 0.000 2.263 15 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 15 L C 2.330 179.280 176.870 0.134 0.000 1.111 15 L CA 1.082 56.012 54.840 0.150 0.000 0.773 15 L CB -0.249 41.934 42.059 0.207 0.000 0.906 15 L HN 0.441 nan 8.230 nan 0.000 0.439 16 Q N -0.793 119.056 119.800 0.082 0.000 2.297 16 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 16 Q C 1.797 177.812 176.000 0.025 0.000 0.962 16 Q CA 1.660 57.502 55.803 0.065 0.000 0.879 16 Q CB -0.052 28.715 28.738 0.048 0.000 0.947 16 Q HN 0.616 nan 8.270 nan 0.000 0.462 17 T N -2.335 112.217 114.554 -0.004 0.000 3.206 17 T HA 0.361 4.711 4.350 -0.000 0.000 0.253 17 T C 0.369 175.018 174.700 -0.085 0.000 1.042 17 T CA -0.151 61.930 62.100 -0.032 0.000 0.931 17 T CB -0.074 68.779 68.868 -0.025 0.000 1.029 17 T HN -0.035 nan 8.240 nan 0.000 0.564 18 I N 1.672 122.149 120.570 -0.154 0.000 2.498 18 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 18 I C -0.321 175.527 176.117 -0.449 0.000 1.032 18 I CA -1.374 59.736 61.300 -0.316 0.000 1.073 18 I CB 1.975 39.711 38.000 -0.439 0.000 1.251 18 I HN -0.112 nan 8.210 nan 0.000 0.426 19 R N 4.527 124.820 120.500 -0.345 0.000 2.442 19 R HA 0.351 4.691 4.340 -0.000 0.000 0.291 19 R C -1.273 174.799 176.300 -0.380 0.000 1.069 19 R CA -0.084 55.875 56.100 -0.236 0.000 1.022 19 R CB 0.082 30.324 30.300 -0.097 0.000 0.976 19 R HN 0.271 nan 8.270 nan 0.000 0.443 20 F N 4.153 124.136 119.950 0.055 0.000 2.427 20 F HA 0.367 4.894 4.527 -0.000 0.000 0.348 20 F C -1.270 174.588 175.800 0.096 0.000 1.125 20 F CA -2.344 55.698 58.000 0.070 0.000 0.989 20 F CB 1.082 40.122 39.000 0.067 0.000 1.165 20 F HN 0.380 nan 8.300 nan 0.000 0.442 21 P HA 0.209 nan 4.420 nan 0.000 0.275 21 P C 1.275 178.724 177.300 0.247 0.000 1.270 21 P CA -0.337 62.932 63.100 0.282 0.000 0.791 21 P CB 1.361 33.297 31.700 0.393 0.000 1.089 22 I N -0.033 120.644 120.570 0.178 0.000 2.315 22 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 22 I C 1.982 178.178 176.117 0.131 0.000 1.117 22 I CA 1.980 63.370 61.300 0.149 0.000 1.404 22 I CB -0.329 37.710 38.000 0.064 0.000 1.071 22 I HN 0.452 nan 8.210 nan 0.000 0.419 23 T N -0.485 114.130 114.554 0.101 0.000 2.788 23 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 23 T C 1.939 176.718 174.700 0.131 0.000 1.044 23 T CA 1.026 63.176 62.100 0.083 0.000 1.139 23 T CB -0.699 68.242 68.868 0.121 0.000 0.867 23 T HN 0.404 nan 8.240 nan 0.000 0.454 24 A N 2.083 125.011 122.820 0.179 0.000 1.858 24 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 24 A C 2.446 180.082 177.584 0.088 0.000 1.190 24 A CA 1.293 53.420 52.037 0.151 0.000 0.617 24 A CB -0.750 18.402 19.000 0.254 0.000 0.827 24 A HN 0.450 nan 8.150 nan 0.000 0.443 25 I N 0.122 120.762 120.570 0.116 0.000 2.163 25 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 25 I C 3.003 179.237 176.117 0.195 0.000 1.085 25 I CA 1.568 62.927 61.300 0.098 0.000 1.347 25 I CB -1.535 36.556 38.000 0.152 0.000 1.044 25 I HN 0.392 nan 8.210 nan 0.000 0.408 26 A N -0.024 122.986 122.820 0.317 0.000 1.927 26 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 26 A C 2.635 180.435 177.584 0.360 0.000 1.185 26 A CA 2.585 54.894 52.037 0.453 0.000 0.639 26 A CB -0.880 18.271 19.000 0.253 0.000 0.820 26 A HN 0.443 nan 8.150 nan 0.000 0.451 27 S N -1.068 114.761 115.700 0.216 0.000 2.357 27 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 27 S C 1.901 176.616 174.600 0.191 0.000 1.031 27 S CA 1.136 59.459 58.200 0.203 0.000 0.982 27 S CB -0.419 62.860 63.200 0.132 0.000 0.853 27 S HN 0.558 nan 8.310 nan 0.000 0.458 28 I N 1.667 122.290 120.570 0.087 0.000 2.286 28 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 28 I C 1.883 178.017 176.117 0.027 0.000 1.115 28 I CA 1.389 62.700 61.300 0.019 0.000 1.392 28 I CB -0.278 37.664 38.000 -0.097 0.000 1.065 28 I HN 0.330 nan 8.210 nan 0.000 0.418 29 L N -0.360 120.886 121.223 0.038 0.000 2.046 29 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 29 L C 2.620 179.540 176.870 0.083 0.000 1.077 29 L CA 1.779 56.577 54.840 -0.070 0.000 0.747 29 L CB -0.903 40.991 42.059 -0.275 0.000 0.896 29 L HN 0.382 nan 8.230 nan 0.000 0.432 30 H N 0.134 119.370 119.070 0.277 0.000 2.352 30 H HA -0.222 4.334 4.556 -0.000 0.000 0.299 30 H C 2.404 177.889 175.328 0.262 0.000 1.097 30 H CA 2.050 58.326 56.048 0.381 0.000 1.311 30 H CB 0.079 30.017 29.762 0.294 0.000 1.377 30 H HN 0.095 nan 8.280 nan 0.000 0.504 31 R N -0.281 120.321 120.500 0.170 0.000 2.073 31 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 31 R C 2.165 178.453 176.300 -0.020 0.000 1.134 31 R CA 1.673 57.806 56.100 0.056 0.000 0.952 31 R CB -0.459 29.878 30.300 0.061 0.000 0.850 31 R HN 0.250 nan 8.270 nan 0.000 0.433 32 V N 1.172 121.070 119.914 -0.026 0.000 2.287 32 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 32 V C 2.467 178.503 176.094 -0.096 0.000 1.053 32 V CA 2.205 64.464 62.300 -0.068 0.000 1.027 32 V CB -0.595 31.173 31.823 -0.091 0.000 0.646 32 V HN 0.679 nan 8.190 nan 0.000 0.447 33 S N 0.594 116.239 115.700 -0.092 0.000 2.419 33 S HA -0.104 4.366 4.470 -0.000 0.000 0.233 33 S C 2.020 176.494 174.600 -0.208 0.000 1.016 33 S CA 1.458 59.599 58.200 -0.098 0.000 0.974 33 S CB -0.746 62.483 63.200 0.049 0.000 0.786 33 S HN 0.565 nan 8.310 nan 0.000 0.492 34 G N 1.332 109.951 108.800 -0.301 0.000 2.394 34 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.214 34 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.214 34 G C 1.436 176.192 174.900 -0.240 0.000 1.176 34 G CA 0.822 45.594 45.100 -0.547 0.000 0.786 34 G HN 0.465 nan 8.290 nan 0.000 0.533 35 V N 1.289 121.128 119.914 -0.125 0.000 2.287 35 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 35 V C 2.791 178.896 176.094 0.018 0.000 1.053 35 V CA 1.572 63.860 62.300 -0.020 0.000 1.027 35 V CB -0.445 31.364 31.823 -0.023 0.000 0.646 35 V HN 0.381 nan 8.190 nan 0.000 0.447 36 I N 0.007 120.541 120.570 -0.060 0.000 2.118 36 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 36 I C 2.565 178.631 176.117 -0.086 0.000 1.070 36 I CA 2.173 63.425 61.300 -0.079 0.000 1.327 36 I CB -0.726 37.203 38.000 -0.117 0.000 1.034 36 I HN 0.308 nan 8.210 nan 0.000 0.405 37 T N 0.907 115.391 114.554 -0.116 0.000 2.803 37 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 37 T C 1.591 176.261 174.700 -0.050 0.000 1.052 37 T CA 1.400 63.431 62.100 -0.115 0.000 1.136 37 T CB -0.421 68.337 68.868 -0.183 0.000 0.864 37 T HN 0.326 nan 8.240 nan 0.000 0.467 38 F N 2.046 121.906 119.950 -0.150 0.000 2.102 38 F HA -0.117 4.410 4.527 0.000 0.000 0.298 38 F C 2.135 177.886 175.800 -0.081 0.000 1.105 38 F CA 0.862 58.797 58.000 -0.107 0.000 1.239 38 F CB -0.740 38.198 39.000 -0.102 0.000 0.991 38 F HN -0.055 nan 8.300 nan 0.000 0.474 39 V N 0.824 120.529 119.914 -0.349 0.000 2.515 39 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 39 V C 2.781 178.716 176.094 -0.265 0.000 1.058 39 V CA 1.545 63.610 62.300 -0.392 0.000 1.064 39 V CB -1.671 30.033 31.823 -0.198 0.000 0.675 39 V HN 0.524 nan 8.190 nan 0.000 0.461 40 A N -0.035 122.676 122.820 -0.182 0.000 1.933 40 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 40 A C 2.386 179.903 177.584 -0.112 0.000 1.175 40 A CA 1.924 53.882 52.037 -0.132 0.000 0.628 40 A CB -0.598 18.334 19.000 -0.114 0.000 0.814 40 A HN 0.346 nan 8.150 nan 0.000 0.444 41 V N -0.032 119.807 119.914 -0.126 0.000 2.343 41 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 41 V C 2.796 178.842 176.094 -0.080 0.000 1.051 41 V CA 1.922 64.171 62.300 -0.084 0.000 1.036 41 V CB -1.462 30.322 31.823 -0.065 0.000 0.654 41 V HN 0.609 nan 8.190 nan 0.000 0.451 42 G N -0.090 108.621 108.800 -0.148 0.000 2.421 42 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 42 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 42 G C 1.593 176.483 174.900 -0.018 0.000 1.171 42 G CA 1.084 46.118 45.100 -0.109 0.000 0.775 42 G HN 0.474 nan 8.290 nan 0.000 0.543 43 I N 0.433 120.981 120.570 -0.037 0.000 2.163 43 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 43 I C 2.764 178.966 176.117 0.142 0.000 1.085 43 I CA 0.749 62.087 61.300 0.064 0.000 1.347 43 I CB -0.219 37.776 38.000 -0.007 0.000 1.044 43 I HN 0.122 nan 8.210 nan 0.000 0.408 44 L N 0.037 121.286 121.223 0.043 0.000 2.042 44 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 44 L C 2.569 179.462 176.870 0.038 0.000 1.076 44 L CA 1.408 56.263 54.840 0.026 0.000 0.749 44 L CB -0.519 41.535 42.059 -0.009 0.000 0.893 44 L HN 0.325 nan 8.230 nan 0.000 0.432 45 L N -1.374 119.880 121.223 0.053 0.000 2.017 45 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 45 L C 2.489 179.415 176.870 0.093 0.000 1.073 45 L CA 1.610 56.482 54.840 0.054 0.000 0.745 45 L CB -0.554 41.533 42.059 0.045 0.000 0.894 45 L HN 0.435 nan 8.230 nan 0.000 0.432 46 W N 0.638 121.911 121.300 -0.046 0.000 2.321 46 W HA -0.292 4.369 4.660 0.000 0.000 0.306 46 W C 2.230 178.729 176.519 -0.033 0.000 1.217 46 W CA 1.715 59.037 57.345 -0.038 0.000 1.257 46 W CB -0.343 29.090 29.460 -0.045 0.000 1.145 46 W HN 0.058 nan 8.180 nan 0.000 0.509 47 L N 0.519 121.619 121.223 -0.206 0.000 2.017 47 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 47 L C 2.552 179.263 176.870 -0.265 0.000 1.073 47 L CA 2.144 56.746 54.840 -0.397 0.000 0.745 47 L CB -1.296 40.651 42.059 -0.187 0.000 0.894 47 L HN 0.181 nan 8.230 nan 0.000 0.432 48 L N -0.378 120.769 121.223 -0.128 0.000 2.042 48 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 48 L C 2.281 179.104 176.870 -0.078 0.000 1.076 48 L CA 2.171 56.966 54.840 -0.076 0.000 0.749 48 L CB -1.289 40.752 42.059 -0.029 0.000 0.893 48 L HN 0.300 nan 8.230 nan 0.000 0.432 49 G N -2.148 106.600 108.800 -0.087 0.000 2.422 49 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 49 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 49 G C 1.474 176.311 174.900 -0.105 0.000 1.146 49 G CA 1.099 46.160 45.100 -0.065 0.000 0.769 49 G HN 0.421 nan 8.290 nan 0.000 0.547 50 T N 1.224 115.645 114.554 -0.222 0.000 2.708 50 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 50 T C 2.711 177.337 174.700 -0.124 0.000 1.037 50 T CA 1.899 63.857 62.100 -0.237 0.000 1.146 50 T CB -0.335 68.260 68.868 -0.455 0.000 0.865 50 T HN 0.510 nan 8.240 nan 0.000 0.435 51 S N 0.276 115.912 115.700 -0.107 0.000 2.660 51 S HA 0.200 4.670 4.470 -0.000 0.000 0.223 51 S C 1.434 176.106 174.600 0.120 0.000 0.963 51 S CA 0.264 58.474 58.200 0.017 0.000 0.932 51 S CB -0.390 62.800 63.200 -0.017 0.000 0.775 51 S HN 0.445 nan 8.310 nan 0.000 0.531 52 L N 0.767 122.015 121.223 0.041 0.000 2.878 52 L HA 0.209 4.549 4.340 -0.000 0.000 0.253 52 L C 2.247 179.127 176.870 0.018 0.000 1.135 52 L CA 0.598 55.460 54.840 0.037 0.000 0.943 52 L CB 0.083 42.153 42.059 0.018 0.000 1.307 52 L HN 0.418 nan 8.230 nan 0.000 0.545 53 S N -0.628 115.078 115.700 0.009 0.000 2.428 53 S HA 0.031 4.501 4.470 -0.000 0.000 0.230 53 S C 0.828 175.433 174.600 0.009 0.000 1.014 53 S CA 0.442 58.645 58.200 0.004 0.000 0.957 53 S CB -0.109 63.088 63.200 -0.005 0.000 0.784 53 S HN 0.433 nan 8.310 nan 0.000 0.499 54 S N -0.620 115.092 115.700 0.020 0.000 2.636 54 S HA 0.513 4.983 4.470 -0.000 0.000 0.266 54 S C -3.019 171.602 174.600 0.036 0.000 1.147 54 S CA -1.041 57.170 58.200 0.018 0.000 0.815 54 S CB 0.833 64.042 63.200 0.015 0.000 1.119 54 S HN -0.009 nan 8.310 nan 0.000 0.470 55 P HA 0.019 nan 4.420 nan 0.000 0.218 55 P C 1.124 178.479 177.300 0.092 0.000 1.149 55 P CA 1.199 64.309 63.100 0.017 0.000 0.817 55 P CB 0.120 31.813 31.700 -0.010 0.000 0.785 56 E N -0.487 119.753 120.200 0.067 0.000 2.190 56 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 56 E C 2.140 178.775 176.600 0.057 0.000 0.978 56 E CA 0.739 57.177 56.400 0.063 0.000 0.839 56 E CB -0.685 29.035 29.700 0.034 0.000 0.787 56 E HN 0.112 nan 8.360 nan 0.000 0.473 57 G N 0.925 109.755 108.800 0.049 0.000 2.421 57 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.216 57 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.216 57 G C 1.343 176.255 174.900 0.021 0.000 1.171 57 G CA 0.714 45.822 45.100 0.013 0.000 0.775 57 G HN 0.387 nan 8.290 nan 0.000 0.543 58 F N 1.531 121.444 119.950 -0.061 0.000 2.091 58 F HA -0.102 4.425 4.527 0.000 0.000 0.299 58 F C 2.680 178.450 175.800 -0.050 0.000 1.103 58 F CA 2.259 60.224 58.000 -0.059 0.000 1.228 58 F CB -0.147 38.827 39.000 -0.044 0.000 0.984 58 F HN 0.237 nan 8.300 nan 0.000 0.477 59 E N -0.323 119.989 120.200 0.186 0.000 2.097 59 E HA -0.343 4.007 4.350 -0.000 0.000 0.196 59 E C 2.210 178.762 176.600 -0.080 0.000 1.000 59 E CA 1.647 58.085 56.400 0.063 0.000 0.804 59 E CB -0.352 29.410 29.700 0.103 0.000 0.740 59 E HN 0.620 nan 8.360 nan 0.000 0.454 60 Q N 0.071 119.827 119.800 -0.073 0.000 2.123 60 Q HA -0.110 4.230 4.340 -0.000 0.000 0.199 60 Q C 2.096 177.998 176.000 -0.163 0.000 0.966 60 Q CA 1.069 56.817 55.803 -0.091 0.000 0.845 60 Q CB -0.032 28.667 28.738 -0.066 0.000 0.907 60 Q HN 0.226 nan 8.270 nan 0.000 0.439 61 A N 0.207 122.880 122.820 -0.245 0.000 1.933 61 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 61 A C 2.216 179.605 177.584 -0.325 0.000 1.175 61 A CA 1.762 53.610 52.037 -0.314 0.000 0.628 61 A CB -0.564 18.215 19.000 -0.368 0.000 0.814 61 A HN 0.443 nan 8.150 nan 0.000 0.444 62 S N 0.246 115.691 115.700 -0.424 0.000 2.382 62 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 62 S C 2.253 176.753 174.600 -0.167 0.000 1.027 62 S CA 1.200 59.195 58.200 -0.341 0.000 0.991 62 S CB -0.482 62.505 63.200 -0.355 0.000 0.823 62 S HN 0.805 nan 8.310 nan 0.000 0.469 63 A N 1.514 124.256 122.820 -0.128 0.000 1.898 63 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 63 A C 2.079 179.635 177.584 -0.046 0.000 1.181 63 A CA 1.022 53.022 52.037 -0.062 0.000 0.620 63 A CB -0.691 18.285 19.000 -0.040 0.000 0.819 63 A HN 0.471 nan 8.150 nan 0.000 0.442 64 I N -0.632 119.895 120.570 -0.073 0.000 2.286 64 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 64 I C 2.361 178.457 176.117 -0.035 0.000 1.115 64 I CA 1.018 62.292 61.300 -0.044 0.000 1.392 64 I CB -0.249 37.702 38.000 -0.081 0.000 1.065 64 I HN 0.251 nan 8.210 nan 0.000 0.418 65 M N 0.227 119.786 119.600 -0.068 0.000 2.374 65 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 65 M C 2.284 178.582 176.300 -0.002 0.000 1.067 65 M CA 1.182 56.455 55.300 -0.045 0.000 1.103 65 M CB -1.528 31.026 32.600 -0.077 0.000 1.402 65 M HN 0.299 nan 8.290 nan 0.000 0.444 66 G N -0.529 108.272 108.800 0.002 0.000 2.403 66 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 66 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 66 G C 0.837 175.784 174.900 0.078 0.000 1.154 66 G CA 0.493 45.613 45.100 0.033 0.000 0.784 66 G HN 0.510 nan 8.290 nan 0.000 0.538 67 S N 0.086 115.836 115.700 0.083 0.000 2.575 67 S HA -0.011 4.459 4.470 -0.000 0.000 0.295 67 S C 1.199 175.907 174.600 0.179 0.000 1.267 67 S CA -0.312 57.967 58.200 0.133 0.000 1.074 67 S CB 0.012 63.287 63.200 0.124 0.000 0.829 67 S HN 0.350 nan 8.310 nan 0.000 0.497 68 F N 7.140 127.153 119.950 0.104 0.000 2.095 68 F HA -0.093 4.434 4.527 0.000 0.000 0.298 68 F C 1.413 177.330 175.800 0.196 0.000 1.104 68 F CA 1.868 59.938 58.000 0.116 0.000 1.232 68 F CB -0.913 38.136 39.000 0.082 0.000 0.987 68 F HN 0.781 nan 8.300 nan 0.000 0.475 69 F N 0.729 120.464 119.950 -0.358 0.000 2.126 69 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 69 F C 2.135 177.865 175.800 -0.116 0.000 1.096 69 F CA 1.840 59.611 58.000 -0.382 0.000 1.255 69 F CB -1.006 37.882 39.000 -0.187 0.000 0.997 69 F HN -0.099 nan 8.300 nan 0.000 0.479 70 V N 0.455 120.258 119.914 -0.186 0.000 2.358 70 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 70 V C 2.379 178.406 176.094 -0.111 0.000 1.047 70 V CA 2.148 64.328 62.300 -0.200 0.000 1.035 70 V CB -0.634 31.155 31.823 -0.056 0.000 0.658 70 V HN 0.255 nan 8.190 nan 0.000 0.452 71 K N -0.622 119.773 120.400 -0.008 0.000 2.103 71 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 71 K C 2.025 178.695 176.600 0.117 0.000 1.048 71 K CA 1.937 58.270 56.287 0.076 0.000 0.930 71 K CB -0.343 32.255 32.500 0.163 0.000 0.716 71 K HN 0.477 nan 8.250 nan 0.000 0.444 72 F N 1.606 121.502 119.950 -0.091 0.000 2.084 72 F HA -0.118 4.409 4.527 -0.000 0.000 0.296 72 F C 1.850 177.687 175.800 0.061 0.000 1.111 72 F CA 1.232 59.224 58.000 -0.014 0.000 1.224 72 F CB -0.231 38.638 39.000 -0.220 0.000 0.991 72 F HN -0.132 nan 8.300 nan 0.000 0.471 73 I N -0.044 120.368 120.570 -0.263 0.000 2.151 73 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 73 I C 2.465 178.430 176.117 -0.253 0.000 1.080 73 I CA 1.807 62.892 61.300 -0.357 0.000 1.339 73 I CB -0.485 37.291 38.000 -0.374 0.000 1.039 73 I HN 0.323 nan 8.210 nan 0.000 0.409 74 M N 0.354 119.868 119.600 -0.142 0.000 2.108 74 M HA -0.264 4.216 4.480 -0.000 0.000 0.261 74 M C 2.011 178.281 176.300 -0.049 0.000 1.066 74 M CA 1.912 57.165 55.300 -0.078 0.000 1.107 74 M CB -0.776 31.810 32.600 -0.023 0.000 1.356 74 M HN 0.411 nan 8.290 nan 0.000 0.406 75 W N 0.154 121.340 121.300 -0.191 0.000 2.381 75 W HA 0.057 4.717 4.660 0.000 0.000 0.301 75 W C 1.945 178.341 176.519 -0.205 0.000 1.205 75 W CA 2.131 59.383 57.345 -0.155 0.000 1.285 75 W CB -1.072 28.321 29.460 -0.112 0.000 1.133 75 W HN 0.246 nan 8.180 nan 0.000 0.521 76 G N 1.258 109.707 108.800 -0.584 0.000 2.433 76 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 76 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 76 G C 1.585 176.151 174.900 -0.556 0.000 1.186 76 G CA 1.612 46.196 45.100 -0.859 0.000 0.779 76 G HN 0.374 nan 8.290 nan 0.000 0.543 77 I N 0.382 120.734 120.570 -0.363 0.000 2.113 77 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 77 I C 2.746 178.722 176.117 -0.236 0.000 1.064 77 I CA 1.115 62.265 61.300 -0.250 0.000 1.320 77 I CB -0.226 37.668 38.000 -0.177 0.000 1.028 77 I HN 0.138 nan 8.210 nan 0.000 0.406 78 L N -0.335 120.743 121.223 -0.242 0.000 2.201 78 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 78 L C 2.477 179.201 176.870 -0.244 0.000 1.105 78 L CA 1.197 55.925 54.840 -0.187 0.000 0.775 78 L CB -0.644 41.344 42.059 -0.118 0.000 0.913 78 L HN 0.247 nan 8.230 nan 0.000 0.440 79 T N -0.466 113.815 114.554 -0.455 0.000 2.812 79 T HA -0.073 4.277 4.350 -0.000 0.000 0.264 79 T C 2.071 176.636 174.700 -0.225 0.000 1.042 79 T CA 1.108 62.947 62.100 -0.436 0.000 1.140 79 T CB -0.135 68.228 68.868 -0.843 0.000 0.870 79 T HN 0.416 nan 8.240 nan 0.000 0.445 80 A N 1.551 124.220 122.820 -0.251 0.000 1.883 80 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 80 A C 2.240 179.819 177.584 -0.008 0.000 1.186 80 A CA 1.493 53.451 52.037 -0.131 0.000 0.624 80 A CB -0.949 17.946 19.000 -0.175 0.000 0.822 80 A HN 0.400 nan 8.150 nan 0.000 0.444 81 L N -0.268 120.927 121.223 -0.047 0.000 2.017 81 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 81 L C 2.741 179.652 176.870 0.069 0.000 1.073 81 L CA 2.293 57.141 54.840 0.014 0.000 0.745 81 L CB -0.887 41.158 42.059 -0.022 0.000 0.894 81 L HN 0.374 nan 8.230 nan 0.000 0.432 82 A N -1.323 121.514 122.820 0.028 0.000 1.892 82 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 82 A C 2.343 179.982 177.584 0.091 0.000 1.188 82 A CA 2.150 54.213 52.037 0.044 0.000 0.631 82 A CB -1.350 17.660 19.000 0.016 0.000 0.822 82 A HN 0.654 nan 8.150 nan 0.000 0.447 83 Y N -0.578 119.730 120.300 0.013 0.000 2.114 83 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 83 Y C 2.464 178.448 175.900 0.139 0.000 1.143 83 Y CA 2.525 60.664 58.100 0.064 0.000 1.135 83 Y CB -0.558 37.917 38.460 0.026 0.000 0.980 83 Y HN 0.579 nan 8.280 nan 0.000 0.499 84 H N -0.568 118.657 119.070 0.258 0.000 2.289 84 H HA -0.215 4.341 4.556 -0.000 0.000 0.296 84 H C 2.159 177.572 175.328 0.142 0.000 1.091 84 H CA 2.838 58.982 56.048 0.161 0.000 1.274 84 H CB -0.628 29.130 29.762 -0.006 0.000 1.364 84 H HN 0.246 nan 8.280 nan 0.000 0.490 85 V N -0.545 119.437 119.914 0.113 0.000 2.255 85 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 85 V C 2.627 178.695 176.094 -0.045 0.000 1.051 85 V CA 1.655 63.972 62.300 0.029 0.000 1.018 85 V CB -0.717 31.134 31.823 0.047 0.000 0.641 85 V HN 0.323 nan 8.190 nan 0.000 0.445 86 V N -0.217 119.655 119.914 -0.069 0.000 2.237 86 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 86 V C 2.412 178.398 176.094 -0.179 0.000 1.046 86 V CA 2.130 64.362 62.300 -0.114 0.000 1.007 86 V CB -0.531 31.224 31.823 -0.113 0.000 0.638 86 V HN 0.408 nan 8.190 nan 0.000 0.445 87 V N 0.921 120.665 119.914 -0.284 0.000 2.594 87 V HA -0.160 3.960 4.120 -0.000 0.000 0.253 87 V C 2.555 178.452 176.094 -0.328 0.000 1.069 87 V CA 1.931 64.036 62.300 -0.324 0.000 1.082 87 V CB -1.374 30.193 31.823 -0.426 0.000 0.680 87 V HN 0.634 nan 8.190 nan 0.000 0.469 88 G N -0.102 108.544 108.800 -0.256 0.000 2.408 88 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 88 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 88 G C 1.553 176.354 174.900 -0.166 0.000 1.150 88 G CA 0.751 45.701 45.100 -0.249 0.000 0.776 88 G HN 0.502 nan 8.290 nan 0.000 0.542 89 I N 0.204 120.696 120.570 -0.131 0.000 2.315 89 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 89 I C 2.794 178.841 176.117 -0.116 0.000 1.117 89 I CA 0.923 62.160 61.300 -0.104 0.000 1.404 89 I CB -0.189 37.769 38.000 -0.069 0.000 1.071 89 I HN 0.149 nan 8.210 nan 0.000 0.419 90 R N 0.340 120.760 120.500 -0.134 0.000 2.080 90 R HA -0.255 4.085 4.340 -0.000 0.000 0.236 90 R C 2.611 178.824 176.300 -0.144 0.000 1.137 90 R CA 1.748 57.764 56.100 -0.140 0.000 0.943 90 R CB -0.530 29.665 30.300 -0.175 0.000 0.846 90 R HN 0.354 nan 8.270 nan 0.000 0.431 91 H N 0.701 119.619 119.070 -0.253 0.000 2.289 91 H HA -0.149 4.407 4.556 -0.000 0.000 0.296 91 H C 2.097 177.264 175.328 -0.269 0.000 1.091 91 H CA 2.440 58.337 56.048 -0.251 0.000 1.274 91 H CB -0.240 29.338 29.762 -0.307 0.000 1.364 91 H HN 0.285 nan 8.280 nan 0.000 0.490 92 M N -0.570 118.946 119.600 -0.139 0.000 2.279 92 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 92 M C 2.511 178.461 176.300 -0.583 0.000 1.062 92 M CA 1.217 56.264 55.300 -0.421 0.000 1.099 92 M CB -0.123 32.228 32.600 -0.415 0.000 1.394 92 M HN 0.249 nan 8.290 nan 0.000 0.426 93 M N -1.014 118.428 119.600 -0.263 0.000 2.349 93 M HA -0.116 4.364 4.480 -0.000 0.000 0.266 93 M C 2.071 178.315 176.300 -0.094 0.000 1.076 93 M CA 1.223 56.470 55.300 -0.088 0.000 1.126 93 M CB -0.111 32.507 32.600 0.031 0.000 1.392 93 M HN 0.298 nan 8.290 nan 0.000 0.440 94 M N -0.237 119.277 119.600 -0.143 0.000 2.200 94 M HA -0.164 4.316 4.480 -0.000 0.000 0.265 94 M C 1.103 177.332 176.300 -0.117 0.000 1.066 94 M CA 1.160 56.387 55.300 -0.121 0.000 1.127 94 M CB -0.281 32.224 32.600 -0.158 0.000 1.379 94 M HN 0.103 nan 8.290 nan 0.000 0.420 95 D N -0.067 120.227 120.400 -0.177 0.000 2.264 95 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 95 D C 1.040 177.396 176.300 0.094 0.000 0.966 95 D CA 1.185 55.121 54.000 -0.107 0.000 0.864 95 D CB 0.035 40.726 40.800 -0.181 0.000 0.933 95 D HN 0.282 nan 8.370 nan 0.000 0.499 96 F N -0.758 119.090 119.950 -0.170 0.000 2.653 96 F HA 0.354 4.881 4.527 -0.000 0.000 0.304 96 F C 1.916 177.410 175.800 -0.510 0.000 1.092 96 F CA -0.388 57.404 58.000 -0.346 0.000 1.279 96 F CB 0.041 38.768 39.000 -0.454 0.000 1.044 96 F HN -0.034 nan 8.300 nan 0.000 0.564 97 G N -0.517 108.194 108.800 -0.148 0.000 2.179 97 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.260 97 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.260 97 G C 0.975 175.828 174.900 -0.077 0.000 0.977 97 G CA 0.491 45.516 45.100 -0.126 0.000 0.641 97 G HN 0.322 nan 8.290 nan 0.000 0.533 98 Y N -0.236 120.096 120.300 0.052 0.000 2.314 98 Y HA 0.355 4.905 4.550 0.000 0.000 0.293 98 Y C 1.938 177.832 175.900 -0.011 0.000 1.129 98 Y CA 0.630 58.744 58.100 0.024 0.000 1.201 98 Y CB 0.018 38.497 38.460 0.031 0.000 0.999 98 Y HN 0.306 nan 8.280 nan 0.000 0.541 99 L N 0.677 121.959 121.223 0.097 0.000 2.322 99 L HA 0.271 4.611 4.340 -0.000 0.000 0.281 99 L C 0.144 177.010 176.870 -0.007 0.000 1.014 99 L CA -0.668 54.185 54.840 0.023 0.000 0.815 99 L CB 1.722 43.766 42.059 -0.024 0.000 1.247 99 L HN -0.002 nan 8.230 nan 0.000 0.421 100 E N 1.919 122.114 120.200 -0.009 0.000 2.398 100 E HA -0.008 4.342 4.350 -0.000 0.000 0.263 100 E C -0.322 176.264 176.600 -0.024 0.000 1.046 100 E CA 0.131 56.525 56.400 -0.012 0.000 0.908 100 E CB 0.786 30.481 29.700 -0.008 0.000 0.963 100 E HN 0.503 nan 8.360 nan 0.000 0.431 101 E N 1.376 121.567 120.200 -0.015 0.000 2.338 101 E HA 0.033 4.383 4.350 -0.000 0.000 0.231 101 E C -0.347 176.263 176.600 0.017 0.000 1.231 101 E CA -0.189 56.204 56.400 -0.011 0.000 1.490 101 E CB 0.331 30.022 29.700 -0.015 0.000 1.360 101 E HN 0.395 nan 8.360 nan 0.000 0.435 102 T N -2.825 111.741 114.554 0.021 0.000 2.934 102 T HA 0.152 4.502 4.350 -0.000 0.000 0.283 102 T C 0.688 175.448 174.700 0.099 0.000 1.005 102 T CA -0.783 61.351 62.100 0.056 0.000 1.041 102 T CB 1.048 69.939 68.868 0.038 0.000 1.042 102 T HN 0.040 nan 8.240 nan 0.000 0.505 103 F N 1.240 121.174 119.950 -0.026 0.000 2.234 103 F HA 0.042 4.569 4.527 0.000 0.000 0.299 103 F C 2.077 177.860 175.800 -0.028 0.000 1.087 103 F CA 1.225 59.209 58.000 -0.025 0.000 1.340 103 F CB -0.448 38.542 39.000 -0.016 0.000 1.031 103 F HN 0.614 nan 8.300 nan 0.000 0.500 104 E N 0.717 120.879 120.200 -0.063 0.000 2.005 104 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 104 E C 2.468 178.962 176.600 -0.176 0.000 1.010 104 E CA 1.522 57.831 56.400 -0.152 0.000 0.825 104 E CB -1.281 28.386 29.700 -0.054 0.000 0.769 104 E HN 0.357 nan 8.360 nan 0.000 0.456 105 A N 1.028 123.787 122.820 -0.102 0.000 2.076 105 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 105 A C 2.371 179.876 177.584 -0.132 0.000 1.160 105 A CA 1.964 53.943 52.037 -0.098 0.000 0.653 105 A CB -1.023 17.942 19.000 -0.057 0.000 0.801 105 A HN 0.332 nan 8.150 nan 0.000 0.455 106 G N -0.144 108.567 108.800 -0.148 0.000 2.433 106 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 106 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 106 G C 1.671 176.425 174.900 -0.243 0.000 1.186 106 G CA 1.035 46.035 45.100 -0.166 0.000 0.779 106 G HN 0.559 nan 8.290 nan 0.000 0.543 107 K N -0.136 120.047 120.400 -0.361 0.000 2.057 107 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 107 K C 2.607 179.052 176.600 -0.260 0.000 1.049 107 K CA 1.017 57.096 56.287 -0.347 0.000 0.931 107 K CB -0.129 32.115 32.500 -0.427 0.000 0.714 107 K HN 0.152 nan 8.250 nan 0.000 0.440 108 R N 0.885 121.256 120.500 -0.215 0.000 2.075 108 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 108 R C 2.442 178.641 176.300 -0.168 0.000 1.126 108 R CA 1.886 57.888 56.100 -0.164 0.000 0.963 108 R CB -0.022 30.205 30.300 -0.123 0.000 0.858 108 R HN 0.239 nan 8.270 nan 0.000 0.435 109 S N -0.352 115.243 115.700 -0.174 0.000 2.414 109 S HA 0.018 4.488 4.470 -0.000 0.000 0.227 109 S C 2.122 176.578 174.600 -0.240 0.000 1.022 109 S CA 0.612 58.709 58.200 -0.172 0.000 0.958 109 S CB -0.003 63.109 63.200 -0.147 0.000 0.797 109 S HN 0.384 nan 8.310 nan 0.000 0.493 110 A N 2.377 125.014 122.820 -0.305 0.000 1.902 110 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 110 A C 2.272 179.398 177.584 -0.763 0.000 1.181 110 A CA 1.624 53.367 52.037 -0.490 0.000 0.623 110 A CB -0.594 18.136 19.000 -0.449 0.000 0.818 110 A HN 0.554 nan 8.150 nan 0.000 0.443 111 K N -0.650 119.445 120.400 -0.508 0.000 2.057 111 K HA 0.020 4.340 4.320 -0.000 0.000 0.206 111 K C 1.739 178.228 176.600 -0.186 0.000 1.050 111 K CA 1.380 57.452 56.287 -0.359 0.000 0.935 111 K CB -0.306 32.090 32.500 -0.173 0.000 0.715 111 K HN 0.514 nan 8.250 nan 0.000 0.439 112 I N 0.909 121.383 120.570 -0.159 0.000 2.454 112 I HA -0.270 3.900 4.170 -0.000 0.000 0.254 112 I C 2.032 178.107 176.117 -0.069 0.000 1.156 112 I CA 0.917 62.165 61.300 -0.086 0.000 1.433 112 I CB -0.083 37.867 38.000 -0.084 0.000 1.082 112 I HN 0.076 nan 8.210 nan 0.000 0.432 113 S N 0.468 116.087 115.700 -0.135 0.000 2.355 113 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 113 S C 1.825 176.493 174.600 0.112 0.000 1.031 113 S CA 1.138 59.286 58.200 -0.085 0.000 0.993 113 S CB -0.273 62.815 63.200 -0.187 0.000 0.859 113 S HN 0.267 nan 8.310 nan 0.000 0.453 114 F N 1.664 121.615 119.950 0.002 0.000 2.134 114 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 114 F C 2.459 178.293 175.800 0.057 0.000 1.097 114 F CA -0.155 57.889 58.000 0.073 0.000 1.264 114 F CB -1.536 37.518 39.000 0.090 0.000 1.001 114 F HN 0.009 nan 8.300 nan 0.000 0.479 115 V N 0.632 120.680 119.914 0.222 0.000 2.261 115 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 115 V C 2.465 178.618 176.094 0.099 0.000 1.047 115 V CA 1.807 64.186 62.300 0.131 0.000 1.015 115 V CB -0.705 31.165 31.823 0.078 0.000 0.642 115 V HN 0.236 nan 8.190 nan 0.000 0.446 116 I N -0.162 120.451 120.570 0.071 0.000 2.423 116 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 116 I C 2.413 178.568 176.117 0.064 0.000 1.151 116 I CA 1.630 62.959 61.300 0.048 0.000 1.421 116 I CB -0.533 37.474 38.000 0.013 0.000 1.079 116 I HN 0.334 nan 8.210 nan 0.000 0.431 117 T N 0.051 114.665 114.554 0.099 0.000 2.851 117 T HA -0.062 4.288 4.350 -0.000 0.000 0.262 117 T C 2.049 176.821 174.700 0.119 0.000 1.043 117 T CA 0.892 63.063 62.100 0.117 0.000 1.140 117 T CB -0.063 68.924 68.868 0.197 0.000 0.872 117 T HN 0.071 nan 8.240 nan 0.000 0.446 118 V N 1.423 121.416 119.914 0.130 0.000 2.287 118 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 118 V C 2.639 178.803 176.094 0.116 0.000 1.053 118 V CA 1.415 63.790 62.300 0.125 0.000 1.027 118 V CB -0.672 31.223 31.823 0.119 0.000 0.646 118 V HN 0.293 nan 8.190 nan 0.000 0.447 119 V N -0.244 119.727 119.914 0.094 0.000 2.282 119 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 119 V C 2.250 178.393 176.094 0.082 0.000 1.057 119 V CA 2.224 64.571 62.300 0.079 0.000 1.032 119 V CB -0.493 31.366 31.823 0.059 0.000 0.645 119 V HN 0.465 nan 8.190 nan 0.000 0.447 120 L N -0.609 120.659 121.223 0.076 0.000 2.217 120 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 120 L C 2.598 179.521 176.870 0.088 0.000 1.107 120 L CA 1.464 56.344 54.840 0.068 0.000 0.783 120 L CB -0.543 41.545 42.059 0.048 0.000 0.919 120 L HN 0.363 nan 8.230 nan 0.000 0.442 121 S N 0.105 115.872 115.700 0.113 0.000 2.406 121 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 121 S C 1.947 176.747 174.600 0.333 0.000 1.020 121 S CA 0.790 59.094 58.200 0.173 0.000 0.965 121 S CB 0.007 63.315 63.200 0.179 0.000 0.798 121 S HN 0.299 nan 8.310 nan 0.000 0.488 122 L N 0.740 122.100 121.223 0.228 0.000 2.072 122 L HA 0.004 4.344 4.340 -0.000 0.000 0.205 122 L C 2.328 179.286 176.870 0.146 0.000 1.079 122 L CA 0.921 55.871 54.840 0.182 0.000 0.752 122 L CB -0.627 41.502 42.059 0.117 0.000 0.906 122 L HN 0.294 nan 8.230 nan 0.000 0.436 123 L N 0.033 121.326 121.223 0.117 0.000 2.187 123 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 123 L C 2.821 179.754 176.870 0.105 0.000 1.100 123 L CA 1.033 55.927 54.840 0.090 0.000 0.765 123 L CB -0.657 41.442 42.059 0.067 0.000 0.904 123 L HN 0.255 nan 8.230 nan 0.000 0.437 124 A N 0.048 122.953 122.820 0.143 0.000 1.929 124 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 124 A C 2.412 180.143 177.584 0.246 0.000 1.176 124 A CA 1.348 53.482 52.037 0.162 0.000 0.628 124 A CB -1.024 18.050 19.000 0.123 0.000 0.816 124 A HN 0.406 nan 8.150 nan 0.000 0.444 125 G N -0.305 108.686 108.800 0.318 0.000 2.433 125 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 125 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 125 G C 1.544 176.502 174.900 0.097 0.000 1.186 125 G CA 1.234 46.449 45.100 0.193 0.000 0.779 125 G HN 0.268 nan 8.290 nan 0.000 0.543 126 V N 0.949 120.913 119.914 0.083 0.000 2.231 126 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 126 V C 2.706 178.835 176.094 0.059 0.000 1.054 126 V CA 1.832 64.166 62.300 0.057 0.000 1.015 126 V CB -0.516 31.337 31.823 0.051 0.000 0.638 126 V HN 0.374 nan 8.190 nan 0.000 0.444 127 L N -0.602 120.663 121.223 0.069 0.000 2.651 127 L HA -0.071 4.269 4.340 -0.000 0.000 0.236 127 L C 0.618 177.525 176.870 0.061 0.000 1.173 127 L CA 0.661 55.536 54.840 0.060 0.000 0.843 127 L CB 0.019 42.113 42.059 0.058 0.000 0.964 127 L HN 0.138 nan 8.230 nan 0.000 0.454 128 V N 0.000 119.959 119.914 0.075 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.344 62.300 0.073 0.000 1.235 128 V CB 0.000 31.888 31.823 0.108 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556