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 2wdq_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 0.000 176.002 176.000 0.003 0.000 1.003 8 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 8 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 9 R N 2.871 123.373 120.500 0.003 0.000 2.491 9 R HA 0.337 4.677 4.340 0.000 0.000 0.283 9 R C -1.828 174.475 176.300 0.004 0.000 1.072 9 R CA -0.921 55.181 56.100 0.003 0.000 1.048 9 R CB 0.158 30.459 30.300 0.003 0.000 0.983 9 R HN 0.452 nan 8.270 nan 0.000 0.450 10 P HA 0.114 nan 4.420 nan 0.000 0.274 10 P C -0.842 176.461 177.300 0.006 0.000 1.246 10 P CA -0.421 62.682 63.100 0.005 0.000 0.795 10 P CB 0.963 32.666 31.700 0.005 0.000 1.006 11 V N -1.154 118.765 119.914 0.008 0.000 2.962 11 V HA 0.572 4.692 4.120 0.000 0.000 0.313 11 V C -0.643 175.457 176.094 0.010 0.000 1.099 11 V CA -1.090 61.215 62.300 0.008 0.000 0.971 11 V CB 1.908 33.737 31.823 0.011 0.000 1.028 11 V HN 0.566 nan 8.190 nan 0.000 0.430 12 N N 3.534 122.239 118.700 0.008 0.000 2.469 12 N HA 0.424 5.164 4.740 0.000 0.000 0.239 12 N C -0.721 174.799 175.510 0.016 0.000 1.053 12 N CA -0.262 52.793 53.050 0.009 0.000 0.937 12 N CB 0.846 39.334 38.487 0.001 0.000 1.163 12 N HN 0.772 nan 8.380 nan 0.000 0.509 13 L N 2.876 124.114 121.223 0.024 0.000 3.165 13 L HA 0.352 4.693 4.340 0.000 0.000 0.327 13 L C -0.788 176.112 176.870 0.049 0.000 1.294 13 L CA -0.288 54.576 54.840 0.040 0.000 0.838 13 L CB 0.206 42.289 42.059 0.039 0.000 1.274 13 L HN 0.437 nan 8.230 nan 0.000 0.590 14 D N 0.443 120.867 120.400 0.041 0.000 2.393 14 D HA 0.157 4.797 4.640 0.000 0.000 0.232 14 D C 1.324 177.666 176.300 0.070 0.000 1.192 14 D CA -0.049 53.978 54.000 0.046 0.000 0.882 14 D CB 0.800 41.618 40.800 0.030 0.000 1.038 14 D HN 0.295 nan 8.370 nan 0.000 0.499 15 L N 2.788 124.075 121.223 0.108 0.000 2.191 15 L HA -0.178 4.162 4.340 0.000 0.000 0.212 15 L C 2.136 179.118 176.870 0.186 0.000 1.103 15 L CA 0.864 55.824 54.840 0.199 0.000 0.769 15 L CB -0.279 41.903 42.059 0.206 0.000 0.908 15 L HN 0.429 nan 8.230 nan 0.000 0.438 16 Q N -0.470 119.396 119.800 0.109 0.000 2.436 16 Q HA -0.114 4.226 4.340 0.000 0.000 0.209 16 Q C 1.852 177.883 176.000 0.052 0.000 0.965 16 Q CA 1.593 57.447 55.803 0.086 0.000 0.910 16 Q CB -0.127 28.645 28.738 0.057 0.000 0.980 16 Q HN 0.624 nan 8.270 nan 0.000 0.491 17 T N -2.771 111.801 114.554 0.030 0.000 3.069 17 T HA 0.307 4.657 4.350 0.000 0.000 0.252 17 T C 0.507 175.170 174.700 -0.061 0.000 1.053 17 T CA -0.221 61.874 62.100 -0.007 0.000 0.964 17 T CB 0.105 68.969 68.868 -0.007 0.000 1.005 17 T HN -0.028 nan 8.240 nan 0.000 0.532 18 I N 2.062 122.565 120.570 -0.113 0.000 2.441 18 I HA 0.493 4.663 4.170 0.000 0.000 0.295 18 I C -0.052 175.778 176.117 -0.478 0.000 0.994 18 I CA -1.363 59.745 61.300 -0.319 0.000 1.144 18 I CB 1.613 39.334 38.000 -0.465 0.000 1.314 18 I HN -0.140 nan 8.210 nan 0.000 0.445 19 R N 4.864 125.121 120.500 -0.406 0.000 2.389 19 R HA 0.381 4.721 4.340 0.000 0.000 0.295 19 R C -1.273 174.746 176.300 -0.468 0.000 1.075 19 R CA -0.171 55.752 56.100 -0.294 0.000 1.005 19 R CB 0.213 30.434 30.300 -0.132 0.000 0.987 19 R HN 0.303 nan 8.270 nan 0.000 0.452 20 F N 4.020 124.002 119.950 0.053 0.000 2.467 20 F HA 0.383 4.910 4.527 0.000 0.000 0.336 20 F C -1.264 174.595 175.800 0.098 0.000 1.123 20 F CA -2.234 55.807 58.000 0.069 0.000 0.964 20 F CB 1.095 40.135 39.000 0.066 0.000 1.136 20 F HN 0.365 nan 8.300 nan 0.000 0.447 21 P HA 0.214 nan 4.420 nan 0.000 0.274 21 P C 1.203 178.658 177.300 0.258 0.000 1.256 21 P CA -0.360 62.912 63.100 0.287 0.000 0.795 21 P CB 1.337 33.287 31.700 0.416 0.000 1.038 22 I N 0.424 121.112 120.570 0.197 0.000 2.335 22 I HA -0.255 3.915 4.170 0.000 0.000 0.251 22 I C 1.937 178.153 176.117 0.165 0.000 1.129 22 I CA 2.158 63.568 61.300 0.184 0.000 1.402 22 I CB -0.292 37.781 38.000 0.122 0.000 1.069 22 I HN 0.491 nan 8.210 nan 0.000 0.424 23 T N -0.858 113.768 114.554 0.120 0.000 2.803 23 T HA -0.127 4.223 4.350 0.000 0.000 0.269 23 T C 1.862 176.646 174.700 0.140 0.000 1.052 23 T CA 1.059 63.215 62.100 0.093 0.000 1.136 23 T CB -0.623 68.313 68.868 0.112 0.000 0.864 23 T HN 0.416 nan 8.240 nan 0.000 0.467 24 A N 1.545 124.477 122.820 0.186 0.000 1.970 24 A HA 0.183 4.503 4.320 0.000 0.000 0.216 24 A C 2.374 180.021 177.584 0.105 0.000 1.170 24 A CA 0.827 52.956 52.037 0.153 0.000 0.645 24 A CB -0.509 18.626 19.000 0.224 0.000 0.816 24 A HN 0.463 nan 8.150 nan 0.000 0.447 25 I N 0.284 120.944 120.570 0.151 0.000 2.142 25 I HA -0.248 3.923 4.170 0.000 0.000 0.240 25 I C 2.985 179.234 176.117 0.220 0.000 1.078 25 I CA 1.507 62.888 61.300 0.135 0.000 1.343 25 I CB -1.728 36.381 38.000 0.181 0.000 1.046 25 I HN 0.350 nan 8.210 nan 0.000 0.405 26 A N 0.368 123.408 122.820 0.368 0.000 1.903 26 A HA -0.289 4.031 4.320 0.000 0.000 0.219 26 A C 2.662 180.474 177.584 0.381 0.000 1.191 26 A CA 2.670 55.008 52.037 0.501 0.000 0.638 26 A CB -0.981 18.186 19.000 0.278 0.000 0.823 26 A HN 0.460 nan 8.150 nan 0.000 0.451 27 S N -0.982 114.856 115.700 0.229 0.000 2.355 27 S HA -0.124 4.346 4.470 0.000 0.000 0.222 27 S C 1.897 176.619 174.600 0.203 0.000 1.031 27 S CA 1.364 59.685 58.200 0.203 0.000 0.993 27 S CB -0.408 62.869 63.200 0.127 0.000 0.859 27 S HN 0.524 nan 8.310 nan 0.000 0.453 28 I N 1.464 122.100 120.570 0.110 0.000 2.394 28 I HA 0.035 4.205 4.170 0.000 0.000 0.251 28 I C 1.849 177.996 176.117 0.050 0.000 1.136 28 I CA 1.185 62.512 61.300 0.044 0.000 1.425 28 I CB -0.302 37.662 38.000 -0.059 0.000 1.079 28 I HN 0.342 nan 8.210 nan 0.000 0.425 29 L N -0.522 120.737 121.223 0.060 0.000 2.141 29 L HA -0.202 4.138 4.340 0.000 0.000 0.209 29 L C 2.521 179.463 176.870 0.120 0.000 1.094 29 L CA 1.414 56.211 54.840 -0.072 0.000 0.763 29 L CB -0.832 41.010 42.059 -0.362 0.000 0.908 29 L HN 0.364 nan 8.230 nan 0.000 0.437 30 H N 0.278 119.541 119.070 0.322 0.000 2.357 30 H HA -0.191 4.365 4.556 0.000 0.000 0.301 30 H C 2.427 177.928 175.328 0.288 0.000 1.082 30 H CA 1.853 58.143 56.048 0.404 0.000 1.342 30 H CB 0.128 30.063 29.762 0.288 0.000 1.389 30 H HN 0.077 nan 8.280 nan 0.000 0.511 31 R N -0.207 120.403 120.500 0.185 0.000 2.073 31 R HA -0.108 4.232 4.340 0.000 0.000 0.234 31 R C 2.078 178.378 176.300 -0.000 0.000 1.134 31 R CA 1.743 57.889 56.100 0.077 0.000 0.952 31 R CB -0.406 29.940 30.300 0.077 0.000 0.850 31 R HN 0.262 nan 8.270 nan 0.000 0.433 32 V N 1.059 120.967 119.914 -0.010 0.000 2.343 32 V HA -0.250 3.870 4.120 0.000 0.000 0.247 32 V C 2.446 178.496 176.094 -0.073 0.000 1.051 32 V CA 2.045 64.315 62.300 -0.050 0.000 1.036 32 V CB -0.426 31.354 31.823 -0.073 0.000 0.654 32 V HN 0.642 nan 8.190 nan 0.000 0.451 33 S N 0.944 116.605 115.700 -0.065 0.000 2.382 33 S HA -0.111 4.359 4.470 0.000 0.000 0.228 33 S C 2.113 176.601 174.600 -0.187 0.000 1.027 33 S CA 1.405 59.563 58.200 -0.070 0.000 0.991 33 S CB -0.968 62.279 63.200 0.078 0.000 0.823 33 S HN 0.540 nan 8.310 nan 0.000 0.469 34 G N 1.471 110.110 108.800 -0.269 0.000 2.418 34 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 34 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 34 G C 1.442 176.206 174.900 -0.226 0.000 1.158 34 G CA 1.032 45.808 45.100 -0.541 0.000 0.771 34 G HN 0.480 nan 8.290 nan 0.000 0.545 35 V N 1.243 121.094 119.914 -0.105 0.000 2.307 35 V HA -0.144 3.976 4.120 0.000 0.000 0.245 35 V C 2.806 178.927 176.094 0.045 0.000 1.045 35 V CA 1.554 63.852 62.300 -0.004 0.000 1.024 35 V CB -0.432 31.385 31.823 -0.011 0.000 0.651 35 V HN 0.394 nan 8.190 nan 0.000 0.449 36 I N 0.212 120.763 120.570 -0.031 0.000 2.151 36 I HA -0.286 3.884 4.170 0.000 0.000 0.243 36 I C 2.536 178.613 176.117 -0.065 0.000 1.080 36 I CA 2.070 63.341 61.300 -0.049 0.000 1.339 36 I CB -0.821 37.128 38.000 -0.085 0.000 1.039 36 I HN 0.332 nan 8.210 nan 0.000 0.409 37 T N 1.112 115.607 114.554 -0.098 0.000 2.788 37 T HA -0.220 4.130 4.350 0.000 0.000 0.268 37 T C 1.647 176.314 174.700 -0.055 0.000 1.044 37 T CA 1.468 63.504 62.100 -0.108 0.000 1.139 37 T CB -0.495 68.264 68.868 -0.183 0.000 0.867 37 T HN 0.346 nan 8.240 nan 0.000 0.454 38 F N 2.270 122.137 119.950 -0.139 0.000 2.091 38 F HA -0.162 4.365 4.527 0.000 0.000 0.299 38 F C 2.110 177.870 175.800 -0.068 0.000 1.103 38 F CA 0.973 58.915 58.000 -0.096 0.000 1.228 38 F CB -0.741 38.205 39.000 -0.090 0.000 0.984 38 F HN -0.045 nan 8.300 nan 0.000 0.477 39 V N 0.671 120.363 119.914 -0.369 0.000 2.453 39 V HA -0.198 3.922 4.120 0.000 0.000 0.247 39 V C 2.803 178.728 176.094 -0.283 0.000 1.048 39 V CA 1.525 63.568 62.300 -0.427 0.000 1.049 39 V CB -1.562 30.153 31.823 -0.181 0.000 0.672 39 V HN 0.519 nan 8.190 nan 0.000 0.457 40 A N 0.004 122.714 122.820 -0.183 0.000 1.933 40 A HA -0.159 4.161 4.320 0.000 0.000 0.218 40 A C 2.410 179.926 177.584 -0.114 0.000 1.175 40 A CA 1.963 53.924 52.037 -0.127 0.000 0.628 40 A CB -0.685 18.253 19.000 -0.104 0.000 0.814 40 A HN 0.324 nan 8.150 nan 0.000 0.444 41 V N 0.020 119.852 119.914 -0.136 0.000 2.282 41 V HA -0.271 3.849 4.120 0.000 0.000 0.249 41 V C 2.823 178.864 176.094 -0.088 0.000 1.057 41 V CA 2.167 64.409 62.300 -0.097 0.000 1.032 41 V CB -1.500 30.269 31.823 -0.089 0.000 0.645 41 V HN 0.626 nan 8.190 nan 0.000 0.447 42 G N -0.281 108.427 108.800 -0.154 0.000 2.440 42 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 42 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 42 G C 1.550 176.447 174.900 -0.005 0.000 1.154 42 G CA 1.207 46.247 45.100 -0.101 0.000 0.767 42 G HN 0.513 nan 8.290 nan 0.000 0.552 43 I N 0.389 120.945 120.570 -0.024 0.000 2.179 43 I HA -0.127 4.043 4.170 0.000 0.000 0.242 43 I C 2.716 178.918 176.117 0.142 0.000 1.088 43 I CA 0.666 62.006 61.300 0.067 0.000 1.357 43 I CB -0.287 37.716 38.000 0.005 0.000 1.051 43 I HN 0.114 nan 8.210 nan 0.000 0.409 44 L N 0.205 121.459 121.223 0.052 0.000 2.079 44 L HA -0.236 4.104 4.340 0.000 0.000 0.210 44 L C 2.552 179.449 176.870 0.044 0.000 1.081 44 L CA 1.355 56.218 54.840 0.039 0.000 0.752 44 L CB -0.507 41.552 42.059 0.000 0.000 0.896 44 L HN 0.308 nan 8.230 nan 0.000 0.433 45 L N -1.631 119.623 121.223 0.053 0.000 2.109 45 L HA -0.219 4.121 4.340 0.000 0.000 0.207 45 L C 2.446 179.360 176.870 0.072 0.000 1.086 45 L CA 1.246 56.113 54.840 0.044 0.000 0.760 45 L CB -0.474 41.608 42.059 0.038 0.000 0.910 45 L HN 0.429 nan 8.230 nan 0.000 0.437 46 W N 0.619 121.896 121.300 -0.039 0.000 2.338 46 W HA -0.270 4.390 4.660 0.000 0.000 0.304 46 W C 2.205 178.709 176.519 -0.025 0.000 1.212 46 W CA 1.452 58.778 57.345 -0.031 0.000 1.264 46 W CB -0.182 29.256 29.460 -0.036 0.000 1.142 46 W HN 0.037 nan 8.180 nan 0.000 0.512 47 L N 0.491 121.633 121.223 -0.134 0.000 2.056 47 L HA -0.088 4.252 4.340 0.000 0.000 0.207 47 L C 2.400 179.103 176.870 -0.278 0.000 1.078 47 L CA 1.882 56.516 54.840 -0.343 0.000 0.749 47 L CB -1.302 40.720 42.059 -0.061 0.000 0.901 47 L HN 0.174 nan 8.230 nan 0.000 0.433 48 L N -0.489 120.649 121.223 -0.141 0.000 2.056 48 L HA 0.021 4.361 4.340 0.000 0.000 0.207 48 L C 2.281 179.082 176.870 -0.115 0.000 1.078 48 L CA 2.031 56.814 54.840 -0.096 0.000 0.749 48 L CB -1.339 40.696 42.059 -0.041 0.000 0.901 48 L HN 0.264 nan 8.230 nan 0.000 0.433 49 G N -1.774 106.939 108.800 -0.145 0.000 2.418 49 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 49 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 49 G C 1.440 176.232 174.900 -0.180 0.000 1.158 49 G CA 1.172 46.194 45.100 -0.131 0.000 0.771 49 G HN 0.427 nan 8.290 nan 0.000 0.545 50 T N 1.409 115.763 114.554 -0.334 0.000 2.746 50 T HA -0.157 4.193 4.350 0.000 0.000 0.267 50 T C 2.839 177.426 174.700 -0.189 0.000 1.039 50 T CA 1.923 63.822 62.100 -0.336 0.000 1.142 50 T CB -0.374 68.134 68.868 -0.600 0.000 0.866 50 T HN 0.532 nan 8.240 nan 0.000 0.444 51 S N 0.995 116.594 115.700 -0.169 0.000 2.474 51 S HA 0.095 4.565 4.470 0.000 0.000 0.235 51 S C 1.745 176.399 174.600 0.089 0.000 0.997 51 S CA 0.605 58.781 58.200 -0.040 0.000 0.949 51 S CB -0.488 62.678 63.200 -0.057 0.000 0.766 51 S HN 0.460 nan 8.310 nan 0.000 0.517 52 L N 1.583 122.813 121.223 0.012 0.000 2.664 52 L HA 0.207 4.547 4.340 0.000 0.000 0.233 52 L C 2.451 179.323 176.870 0.003 0.000 1.113 52 L CA 0.574 55.426 54.840 0.021 0.000 0.896 52 L CB -0.111 41.949 42.059 0.002 0.000 1.163 52 L HN 0.455 nan 8.230 nan 0.000 0.497 53 S N -0.789 114.903 115.700 -0.013 0.000 2.453 53 S HA 0.014 4.484 4.470 0.000 0.000 0.231 53 S C 0.785 175.384 174.600 -0.002 0.000 1.005 53 S CA 0.399 58.590 58.200 -0.015 0.000 0.949 53 S CB -0.111 63.071 63.200 -0.031 0.000 0.774 53 S HN 0.474 nan 8.310 nan 0.000 0.510 54 S N -1.175 114.532 115.700 0.013 0.000 2.688 54 S HA 0.372 4.842 4.470 0.000 0.000 0.266 54 S C -3.074 171.551 174.600 0.043 0.000 1.061 54 S CA -0.905 57.304 58.200 0.016 0.000 0.844 54 S CB 0.467 63.673 63.200 0.010 0.000 1.103 54 S HN -0.026 nan 8.310 nan 0.000 0.471 55 P HA -0.089 nan 4.420 nan 0.000 0.216 55 P C 1.262 178.622 177.300 0.100 0.000 1.150 55 P CA 1.620 64.746 63.100 0.044 0.000 0.843 55 P CB 0.085 31.791 31.700 0.010 0.000 0.787 56 E N -0.706 119.532 120.200 0.063 0.000 2.158 56 E HA -0.064 4.286 4.350 0.000 0.000 0.191 56 E C 2.174 178.799 176.600 0.042 0.000 0.982 56 E CA 0.889 57.321 56.400 0.053 0.000 0.823 56 E CB -0.741 28.976 29.700 0.029 0.000 0.766 56 E HN 0.131 nan 8.360 nan 0.000 0.468 57 G N 0.658 109.479 108.800 0.035 0.000 2.442 57 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 57 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 57 G C 1.328 176.231 174.900 0.006 0.000 1.141 57 G CA 0.639 45.736 45.100 -0.005 0.000 0.763 57 G HN 0.354 nan 8.290 nan 0.000 0.554 58 F N 1.185 121.100 119.950 -0.059 0.000 2.128 58 F HA 0.086 4.613 4.527 0.000 0.000 0.295 58 F C 2.665 178.441 175.800 -0.040 0.000 1.100 58 F CA 1.733 59.701 58.000 -0.053 0.000 1.260 58 F CB -0.020 38.956 39.000 -0.039 0.000 1.009 58 F HN 0.198 nan 8.300 nan 0.000 0.476 59 E N -0.253 120.017 120.200 0.118 0.000 2.110 59 E HA -0.304 4.046 4.350 0.000 0.000 0.193 59 E C 2.146 178.696 176.600 -0.083 0.000 0.988 59 E CA 1.327 57.743 56.400 0.027 0.000 0.804 59 E CB -0.277 29.475 29.700 0.087 0.000 0.745 59 E HN 0.586 nan 8.360 nan 0.000 0.458 60 Q N 0.342 120.098 119.800 -0.074 0.000 2.119 60 Q HA -0.125 4.216 4.340 0.000 0.000 0.201 60 Q C 2.083 178.000 176.000 -0.138 0.000 0.972 60 Q CA 1.184 56.940 55.803 -0.078 0.000 0.847 60 Q CB -0.051 28.655 28.738 -0.054 0.000 0.903 60 Q HN 0.213 nan 8.270 nan 0.000 0.433 61 A N 0.104 122.784 122.820 -0.233 0.000 1.933 61 A HA -0.147 4.173 4.320 0.000 0.000 0.218 61 A C 2.225 179.651 177.584 -0.264 0.000 1.175 61 A CA 1.694 53.565 52.037 -0.277 0.000 0.628 61 A CB -0.542 18.245 19.000 -0.354 0.000 0.814 61 A HN 0.421 nan 8.150 nan 0.000 0.444 62 S N -0.156 115.336 115.700 -0.347 0.000 2.383 62 S HA -0.014 4.456 4.470 0.000 0.000 0.227 62 S C 2.266 176.799 174.600 -0.112 0.000 1.026 62 S CA 1.115 59.163 58.200 -0.254 0.000 0.981 62 S CB -0.381 62.659 63.200 -0.266 0.000 0.818 62 S HN 0.787 nan 8.310 nan 0.000 0.472 63 A N 1.310 124.080 122.820 -0.083 0.000 1.930 63 A HA 0.045 4.365 4.320 0.000 0.000 0.217 63 A C 2.040 179.625 177.584 0.001 0.000 1.175 63 A CA 0.907 52.930 52.037 -0.024 0.000 0.627 63 A CB -0.616 18.378 19.000 -0.010 0.000 0.815 63 A HN 0.468 nan 8.150 nan 0.000 0.443 64 I N -0.661 119.904 120.570 -0.009 0.000 2.226 64 I HA -0.259 3.911 4.170 0.000 0.000 0.245 64 I C 2.355 178.492 176.117 0.033 0.000 1.100 64 I CA 1.121 62.443 61.300 0.036 0.000 1.374 64 I CB -0.224 37.805 38.000 0.049 0.000 1.057 64 I HN 0.254 nan 8.210 nan 0.000 0.413 65 M N 0.138 119.732 119.600 -0.010 0.000 2.476 65 M HA -0.017 4.463 4.480 0.000 0.000 0.262 65 M C 2.231 178.546 176.300 0.025 0.000 1.079 65 M CA 1.043 56.341 55.300 -0.002 0.000 1.104 65 M CB -1.416 31.158 32.600 -0.042 0.000 1.409 65 M HN 0.280 nan 8.290 nan 0.000 0.467 66 G N -0.469 108.347 108.800 0.027 0.000 2.421 66 G HA2 -0.100 3.860 3.960 0.000 0.000 0.217 66 G HA3 -0.100 3.860 3.960 0.000 0.000 0.217 66 G C 0.853 175.808 174.900 0.092 0.000 1.143 66 G CA 0.386 45.516 45.100 0.050 0.000 0.784 66 G HN 0.500 nan 8.290 nan 0.000 0.541 67 S N -0.290 115.469 115.700 0.099 0.000 2.558 67 S HA 0.037 4.507 4.470 0.000 0.000 0.293 67 S C 1.120 175.834 174.600 0.191 0.000 1.292 67 S CA -0.399 57.889 58.200 0.146 0.000 1.063 67 S CB 0.243 63.527 63.200 0.141 0.000 0.831 67 S HN 0.327 nan 8.310 nan 0.000 0.499 68 F N 6.258 126.273 119.950 0.110 0.000 2.146 68 F HA 0.016 4.543 4.527 0.000 0.000 0.298 68 F C 1.406 177.317 175.800 0.184 0.000 1.096 68 F CA 1.346 59.416 58.000 0.118 0.000 1.275 68 F CB -0.688 38.365 39.000 0.089 0.000 1.008 68 F HN 0.763 nan 8.300 nan 0.000 0.480 69 F N 0.629 120.382 119.950 -0.328 0.000 2.134 69 F HA -0.148 4.379 4.527 0.000 0.000 0.299 69 F C 2.108 177.818 175.800 -0.151 0.000 1.097 69 F CA 1.762 59.535 58.000 -0.379 0.000 1.264 69 F CB -0.842 38.053 39.000 -0.175 0.000 1.001 69 F HN -0.134 nan 8.300 nan 0.000 0.479 70 V N 0.349 120.211 119.914 -0.087 0.000 2.515 70 V HA -0.258 3.862 4.120 0.000 0.000 0.250 70 V C 2.281 178.325 176.094 -0.083 0.000 1.058 70 V CA 1.877 64.114 62.300 -0.104 0.000 1.064 70 V CB -0.607 31.233 31.823 0.029 0.000 0.675 70 V HN 0.265 nan 8.190 nan 0.000 0.461 71 K N -0.610 119.770 120.400 -0.035 0.000 2.097 71 K HA -0.170 4.150 4.320 0.000 0.000 0.206 71 K C 2.046 178.659 176.600 0.021 0.000 1.049 71 K CA 1.723 58.024 56.287 0.024 0.000 0.933 71 K CB -0.296 32.265 32.500 0.101 0.000 0.717 71 K HN 0.464 nan 8.250 nan 0.000 0.442 72 F N 1.738 121.542 119.950 -0.244 0.000 2.113 72 F HA -0.148 4.379 4.527 0.000 0.000 0.297 72 F C 1.882 177.638 175.800 -0.073 0.000 1.103 72 F CA 1.278 59.166 58.000 -0.186 0.000 1.248 72 F CB -0.083 38.663 39.000 -0.423 0.000 0.999 72 F HN -0.123 nan 8.300 nan 0.000 0.475 73 I N -0.202 120.309 120.570 -0.099 0.000 2.127 73 I HA -0.354 3.816 4.170 0.000 0.000 0.241 73 I C 2.472 178.508 176.117 -0.135 0.000 1.075 73 I CA 1.773 62.978 61.300 -0.158 0.000 1.334 73 I CB -0.494 37.355 38.000 -0.252 0.000 1.040 73 I HN 0.287 nan 8.210 nan 0.000 0.405 74 M N 0.309 119.860 119.600 -0.082 0.000 2.149 74 M HA -0.271 4.209 4.480 0.000 0.000 0.261 74 M C 1.994 178.267 176.300 -0.045 0.000 1.064 74 M CA 1.891 57.161 55.300 -0.049 0.000 1.102 74 M CB -0.724 31.871 32.600 -0.009 0.000 1.369 74 M HN 0.405 nan 8.290 nan 0.000 0.408 75 W N 0.149 121.324 121.300 -0.209 0.000 2.381 75 W HA 0.040 4.701 4.660 0.000 0.000 0.301 75 W C 2.016 178.383 176.519 -0.254 0.000 1.205 75 W CA 2.216 59.431 57.345 -0.216 0.000 1.285 75 W CB -1.041 28.268 29.460 -0.251 0.000 1.133 75 W HN 0.259 nan 8.180 nan 0.000 0.521 76 G N 1.069 109.592 108.800 -0.461 0.000 2.446 76 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 76 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 76 G C 1.552 176.167 174.900 -0.476 0.000 1.168 76 G CA 1.561 46.265 45.100 -0.659 0.000 0.771 76 G HN 0.373 nan 8.290 nan 0.000 0.551 77 I N 0.415 120.807 120.570 -0.298 0.000 2.163 77 I HA -0.189 3.981 4.170 0.000 0.000 0.243 77 I C 2.753 178.739 176.117 -0.218 0.000 1.085 77 I CA 0.902 62.075 61.300 -0.212 0.000 1.347 77 I CB -0.223 37.693 38.000 -0.139 0.000 1.044 77 I HN 0.137 nan 8.210 nan 0.000 0.408 78 L N -0.227 120.853 121.223 -0.239 0.000 2.083 78 L HA -0.196 4.144 4.340 0.000 0.000 0.209 78 L C 2.588 179.305 176.870 -0.256 0.000 1.083 78 L CA 1.452 56.173 54.840 -0.198 0.000 0.752 78 L CB -0.921 41.051 42.059 -0.145 0.000 0.899 78 L HN 0.275 nan 8.230 nan 0.000 0.433 79 T N -0.124 114.146 114.554 -0.473 0.000 2.777 79 T HA -0.127 4.223 4.350 0.000 0.000 0.266 79 T C 2.049 176.608 174.700 -0.235 0.000 1.040 79 T CA 1.264 63.086 62.100 -0.462 0.000 1.141 79 T CB -0.196 68.130 68.868 -0.903 0.000 0.868 79 T HN 0.435 nan 8.240 nan 0.000 0.444 80 A N 1.321 123.993 122.820 -0.245 0.000 1.902 80 A HA -0.023 4.297 4.320 0.000 0.000 0.217 80 A C 2.247 179.833 177.584 0.004 0.000 1.181 80 A CA 1.331 53.301 52.037 -0.113 0.000 0.623 80 A CB -0.853 18.056 19.000 -0.152 0.000 0.818 80 A HN 0.402 nan 8.150 nan 0.000 0.443 81 L N -0.159 121.037 121.223 -0.044 0.000 2.017 81 L HA -0.094 4.247 4.340 0.000 0.000 0.208 81 L C 2.720 179.628 176.870 0.065 0.000 1.073 81 L CA 2.314 57.162 54.840 0.012 0.000 0.745 81 L CB -0.841 41.202 42.059 -0.027 0.000 0.894 81 L HN 0.354 nan 8.230 nan 0.000 0.432 82 A N -1.347 121.485 122.820 0.020 0.000 1.892 82 A HA -0.332 3.988 4.320 0.000 0.000 0.218 82 A C 2.338 179.963 177.584 0.068 0.000 1.188 82 A CA 2.153 54.207 52.037 0.028 0.000 0.631 82 A CB -1.340 17.659 19.000 -0.002 0.000 0.822 82 A HN 0.671 nan 8.150 nan 0.000 0.447 83 Y N -0.610 119.696 120.300 0.009 0.000 2.145 83 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 83 Y C 2.447 178.422 175.900 0.125 0.000 1.145 83 Y CA 2.464 60.599 58.100 0.058 0.000 1.148 83 Y CB -0.523 37.953 38.460 0.026 0.000 0.981 83 Y HN 0.579 nan 8.280 nan 0.000 0.507 84 H N -0.729 118.463 119.070 0.203 0.000 2.387 84 H HA -0.157 4.399 4.556 0.000 0.000 0.299 84 H C 2.050 177.447 175.328 0.115 0.000 1.099 84 H CA 2.300 58.415 56.048 0.112 0.000 1.315 84 H CB -0.367 29.378 29.762 -0.029 0.000 1.380 84 H HN 0.259 nan 8.280 nan 0.000 0.513 85 V N -0.704 119.261 119.914 0.085 0.000 2.323 85 V HA -0.202 3.918 4.120 0.000 0.000 0.244 85 V C 2.511 178.567 176.094 -0.063 0.000 1.041 85 V CA 1.429 63.737 62.300 0.013 0.000 1.025 85 V CB -0.465 31.380 31.823 0.037 0.000 0.656 85 V HN 0.314 nan 8.190 nan 0.000 0.451 86 V N -0.216 119.639 119.914 -0.098 0.000 2.295 86 V HA -0.204 3.916 4.120 0.000 0.000 0.246 86 V C 2.377 178.346 176.094 -0.208 0.000 1.049 86 V CA 1.951 64.164 62.300 -0.145 0.000 1.024 86 V CB -0.383 31.347 31.823 -0.154 0.000 0.648 86 V HN 0.409 nan 8.190 nan 0.000 0.447 87 V N 0.724 120.457 119.914 -0.302 0.000 2.719 87 V HA -0.056 4.064 4.120 0.000 0.000 0.252 87 V C 2.567 178.471 176.094 -0.317 0.000 1.065 87 V CA 1.668 63.776 62.300 -0.321 0.000 1.086 87 V CB -1.070 30.518 31.823 -0.391 0.000 0.700 87 V HN 0.605 nan 8.190 nan 0.000 0.467 88 G N 0.201 108.858 108.800 -0.238 0.000 2.440 88 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 88 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 88 G C 1.565 176.365 174.900 -0.166 0.000 1.154 88 G CA 0.961 45.921 45.100 -0.234 0.000 0.767 88 G HN 0.486 nan 8.290 nan 0.000 0.552 89 I N 0.213 120.701 120.570 -0.137 0.000 2.315 89 I HA -0.110 4.061 4.170 0.000 0.000 0.248 89 I C 2.823 178.862 176.117 -0.130 0.000 1.117 89 I CA 1.009 62.240 61.300 -0.115 0.000 1.404 89 I CB -0.213 37.734 38.000 -0.087 0.000 1.071 89 I HN 0.162 nan 8.210 nan 0.000 0.419 90 R N 0.281 120.690 120.500 -0.152 0.000 2.083 90 R HA -0.251 4.089 4.340 0.000 0.000 0.237 90 R C 2.575 178.772 176.300 -0.172 0.000 1.137 90 R CA 1.706 57.708 56.100 -0.164 0.000 0.951 90 R CB -0.505 29.673 30.300 -0.203 0.000 0.851 90 R HN 0.366 nan 8.270 nan 0.000 0.434 91 H N 0.605 119.514 119.070 -0.268 0.000 2.265 91 H HA -0.162 4.394 4.556 0.000 0.000 0.295 91 H C 2.126 177.283 175.328 -0.286 0.000 1.084 91 H CA 2.492 58.379 56.048 -0.268 0.000 1.261 91 H CB -0.245 29.320 29.762 -0.327 0.000 1.360 91 H HN 0.282 nan 8.280 nan 0.000 0.487 92 M N -0.490 119.004 119.600 -0.176 0.000 2.279 92 M HA -0.175 4.305 4.480 0.000 0.000 0.264 92 M C 2.585 178.555 176.300 -0.550 0.000 1.062 92 M CA 1.196 56.204 55.300 -0.487 0.000 1.099 92 M CB -0.079 32.227 32.600 -0.490 0.000 1.394 92 M HN 0.236 nan 8.290 nan 0.000 0.426 93 M N -0.888 118.579 119.600 -0.222 0.000 2.175 93 M HA -0.187 4.293 4.480 0.000 0.000 0.264 93 M C 2.172 178.436 176.300 -0.060 0.000 1.063 93 M CA 1.510 56.794 55.300 -0.026 0.000 1.119 93 M CB -0.311 32.309 32.600 0.033 0.000 1.377 93 M HN 0.317 nan 8.290 nan 0.000 0.415 94 M N 0.068 119.594 119.600 -0.123 0.000 2.099 94 M HA -0.203 4.277 4.480 0.000 0.000 0.262 94 M C 1.504 177.751 176.300 -0.089 0.000 1.067 94 M CA 1.423 56.660 55.300 -0.105 0.000 1.124 94 M CB -0.589 31.924 32.600 -0.144 0.000 1.353 94 M HN 0.148 nan 8.290 nan 0.000 0.410 95 D N 0.183 120.501 120.400 -0.136 0.000 2.158 95 D HA -0.145 4.495 4.640 0.000 0.000 0.197 95 D C 1.347 177.756 176.300 0.182 0.000 0.995 95 D CA 1.401 55.376 54.000 -0.042 0.000 0.846 95 D CB -0.151 40.567 40.800 -0.137 0.000 0.941 95 D HN 0.303 nan 8.370 nan 0.000 0.456 96 F N -0.892 118.996 119.950 -0.103 0.000 2.664 96 F HA 0.363 4.890 4.527 0.000 0.000 0.303 96 F C 1.929 177.482 175.800 -0.412 0.000 1.092 96 F CA -0.168 57.690 58.000 -0.237 0.000 1.305 96 F CB -0.066 38.780 39.000 -0.257 0.000 1.054 96 F HN 0.005 nan 8.300 nan 0.000 0.565 97 G N -0.601 108.130 108.800 -0.116 0.000 2.157 97 G HA2 -0.374 3.586 3.960 0.000 0.000 0.248 97 G HA3 -0.374 3.586 3.960 0.000 0.000 0.248 97 G C 0.863 175.670 174.900 -0.154 0.000 0.979 97 G CA 0.356 45.368 45.100 -0.147 0.000 0.650 97 G HN 0.336 nan 8.290 nan 0.000 0.529 98 Y N -0.176 120.149 120.300 0.042 0.000 2.314 98 Y HA 0.394 4.944 4.550 0.000 0.000 0.293 98 Y C 1.948 177.837 175.900 -0.018 0.000 1.129 98 Y CA 0.716 58.824 58.100 0.014 0.000 1.201 98 Y CB 0.089 38.558 38.460 0.015 0.000 0.999 98 Y HN 0.304 nan 8.280 nan 0.000 0.541 99 L N 0.409 121.686 121.223 0.090 0.000 2.334 99 L HA 0.322 4.662 4.340 0.000 0.000 0.276 99 L C -0.026 176.837 176.870 -0.011 0.000 1.014 99 L CA -0.870 53.980 54.840 0.017 0.000 0.815 99 L CB 1.886 43.928 42.059 -0.029 0.000 1.268 99 L HN -0.017 nan 8.230 nan 0.000 0.428 100 E N 1.118 121.308 120.200 -0.017 0.000 2.390 100 E HA 0.064 4.414 4.350 0.000 0.000 0.261 100 E C -0.512 176.070 176.600 -0.030 0.000 1.076 100 E CA -0.098 56.291 56.400 -0.019 0.000 0.905 100 E CB 0.756 30.448 29.700 -0.013 0.000 0.984 100 E HN 0.479 nan 8.360 nan 0.000 0.427 101 E N 1.428 121.615 120.200 -0.020 0.000 2.434 101 E HA 0.056 4.406 4.350 0.000 0.000 0.243 101 E C -0.458 176.149 176.600 0.011 0.000 1.250 101 E CA -0.197 56.192 56.400 -0.017 0.000 1.568 101 E CB 0.240 29.929 29.700 -0.017 0.000 1.435 101 E HN 0.416 nan 8.360 nan 0.000 0.432 102 T N -3.038 111.526 114.554 0.016 0.000 2.944 102 T HA 0.206 4.556 4.350 0.000 0.000 0.284 102 T C 0.681 175.438 174.700 0.096 0.000 1.010 102 T CA -0.806 61.327 62.100 0.056 0.000 1.025 102 T CB 1.078 69.969 68.868 0.039 0.000 1.079 102 T HN 0.048 nan 8.240 nan 0.000 0.516 103 F N 1.197 121.132 119.950 -0.025 0.000 2.146 103 F HA 0.025 4.552 4.527 0.000 0.000 0.298 103 F C 2.285 178.069 175.800 -0.027 0.000 1.096 103 F CA 1.487 59.473 58.000 -0.024 0.000 1.275 103 F CB -0.461 38.531 39.000 -0.014 0.000 1.008 103 F HN 0.614 nan 8.300 nan 0.000 0.480 104 E N 0.582 120.730 120.200 -0.087 0.000 2.038 104 E HA -0.211 4.140 4.350 0.000 0.000 0.195 104 E C 2.453 178.946 176.600 -0.179 0.000 1.000 104 E CA 1.362 57.658 56.400 -0.172 0.000 0.803 104 E CB -1.070 28.593 29.700 -0.060 0.000 0.750 104 E HN 0.439 nan 8.360 nan 0.000 0.448 105 A N 1.131 123.886 122.820 -0.109 0.000 1.902 105 A HA -0.101 4.219 4.320 0.000 0.000 0.217 105 A C 2.500 179.996 177.584 -0.148 0.000 1.181 105 A CA 2.048 54.021 52.037 -0.105 0.000 0.623 105 A CB -1.135 17.827 19.000 -0.065 0.000 0.818 105 A HN 0.343 nan 8.150 nan 0.000 0.443 106 G N -0.234 108.471 108.800 -0.159 0.000 2.446 106 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 106 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 106 G C 1.694 176.440 174.900 -0.256 0.000 1.168 106 G CA 1.177 46.169 45.100 -0.180 0.000 0.771 106 G HN 0.574 nan 8.290 nan 0.000 0.551 107 K N -0.174 120.000 120.400 -0.376 0.000 2.002 107 K HA -0.064 4.256 4.320 0.000 0.000 0.209 107 K C 2.646 179.087 176.600 -0.266 0.000 1.048 107 K CA 1.122 57.192 56.287 -0.363 0.000 0.930 107 K CB -0.198 32.031 32.500 -0.452 0.000 0.714 107 K HN 0.134 nan 8.250 nan 0.000 0.438 108 R N 0.899 121.265 120.500 -0.223 0.000 2.083 108 R HA -0.146 4.194 4.340 0.000 0.000 0.237 108 R C 2.585 178.774 176.300 -0.185 0.000 1.137 108 R CA 2.135 58.133 56.100 -0.171 0.000 0.951 108 R CB -0.187 30.035 30.300 -0.130 0.000 0.851 108 R HN 0.292 nan 8.270 nan 0.000 0.434 109 S N -0.285 115.300 115.700 -0.190 0.000 2.402 109 S HA -0.046 4.424 4.470 0.000 0.000 0.229 109 S C 2.108 176.545 174.600 -0.272 0.000 1.021 109 S CA 0.826 58.910 58.200 -0.193 0.000 0.974 109 S CB -0.098 63.002 63.200 -0.167 0.000 0.800 109 S HN 0.411 nan 8.310 nan 0.000 0.484 110 A N 2.494 125.112 122.820 -0.338 0.000 1.877 110 A HA -0.052 4.268 4.320 0.000 0.000 0.216 110 A C 2.274 179.353 177.584 -0.841 0.000 1.186 110 A CA 1.570 53.278 52.037 -0.548 0.000 0.620 110 A CB -0.628 18.087 19.000 -0.476 0.000 0.822 110 A HN 0.589 nan 8.150 nan 0.000 0.443 111 K N -0.419 119.656 120.400 -0.542 0.000 2.032 111 K HA -0.091 4.229 4.320 0.000 0.000 0.209 111 K C 1.828 178.300 176.600 -0.214 0.000 1.048 111 K CA 1.654 57.726 56.287 -0.359 0.000 0.927 111 K CB -0.438 31.969 32.500 -0.155 0.000 0.712 111 K HN 0.531 nan 8.250 nan 0.000 0.441 112 I N 1.045 121.505 120.570 -0.183 0.000 2.264 112 I HA -0.292 3.878 4.170 0.000 0.000 0.248 112 I C 2.212 178.269 176.117 -0.100 0.000 1.111 112 I CA 1.072 62.307 61.300 -0.108 0.000 1.382 112 I CB -0.243 37.695 38.000 -0.103 0.000 1.060 112 I HN 0.083 nan 8.210 nan 0.000 0.418 113 S N 0.499 116.086 115.700 -0.189 0.000 2.382 113 S HA -0.115 4.355 4.470 0.000 0.000 0.228 113 S C 1.790 176.419 174.600 0.050 0.000 1.027 113 S CA 1.223 59.334 58.200 -0.147 0.000 0.991 113 S CB -0.258 62.785 63.200 -0.262 0.000 0.823 113 S HN 0.269 nan 8.310 nan 0.000 0.469 114 F N 1.336 121.291 119.950 0.008 0.000 2.146 114 F HA -0.018 4.510 4.527 0.000 0.000 0.298 114 F C 2.439 178.271 175.800 0.053 0.000 1.096 114 F CA -0.253 57.792 58.000 0.075 0.000 1.275 114 F CB -1.501 37.553 39.000 0.091 0.000 1.008 114 F HN 0.005 nan 8.300 nan 0.000 0.480 115 V N 0.699 120.736 119.914 0.205 0.000 2.255 115 V HA -0.302 3.818 4.120 0.000 0.000 0.247 115 V C 2.471 178.620 176.094 0.092 0.000 1.051 115 V CA 1.850 64.223 62.300 0.122 0.000 1.018 115 V CB -0.685 31.178 31.823 0.068 0.000 0.641 115 V HN 0.248 nan 8.190 nan 0.000 0.445 116 I N -0.154 120.452 120.570 0.060 0.000 2.335 116 I HA -0.246 3.924 4.170 0.000 0.000 0.251 116 I C 2.441 178.589 176.117 0.053 0.000 1.129 116 I CA 1.801 63.122 61.300 0.035 0.000 1.402 116 I CB -0.628 37.370 38.000 -0.003 0.000 1.069 116 I HN 0.342 nan 8.210 nan 0.000 0.424 117 T N 0.254 114.861 114.554 0.089 0.000 2.812 117 T HA -0.087 4.263 4.350 0.000 0.000 0.264 117 T C 2.066 176.830 174.700 0.107 0.000 1.042 117 T CA 0.983 63.148 62.100 0.108 0.000 1.140 117 T CB -0.202 68.791 68.868 0.208 0.000 0.870 117 T HN 0.084 nan 8.240 nan 0.000 0.445 118 V N 1.461 121.449 119.914 0.124 0.000 2.252 118 V HA -0.191 3.930 4.120 0.000 0.000 0.249 118 V C 2.670 178.826 176.094 0.103 0.000 1.056 118 V CA 1.552 63.921 62.300 0.115 0.000 1.022 118 V CB -0.763 31.128 31.823 0.113 0.000 0.641 118 V HN 0.306 nan 8.190 nan 0.000 0.445 119 V N -0.338 119.625 119.914 0.082 0.000 2.282 119 V HA -0.304 3.816 4.120 0.000 0.000 0.249 119 V C 2.296 178.431 176.094 0.068 0.000 1.057 119 V CA 2.270 64.611 62.300 0.068 0.000 1.032 119 V CB -0.588 31.265 31.823 0.049 0.000 0.645 119 V HN 0.464 nan 8.190 nan 0.000 0.447 120 L N -0.180 121.076 121.223 0.057 0.000 2.191 120 L HA -0.152 4.188 4.340 0.000 0.000 0.212 120 L C 2.618 179.520 176.870 0.055 0.000 1.103 120 L CA 1.644 56.511 54.840 0.044 0.000 0.769 120 L CB -0.482 41.592 42.059 0.025 0.000 0.908 120 L HN 0.389 nan 8.230 nan 0.000 0.438 121 S N -0.264 115.482 115.700 0.076 0.000 2.414 121 S HA -0.030 4.440 4.470 0.000 0.000 0.227 121 S C 1.933 176.711 174.600 0.297 0.000 1.022 121 S CA 0.610 58.879 58.200 0.116 0.000 0.958 121 S CB 0.014 63.280 63.200 0.110 0.000 0.797 121 S HN 0.303 nan 8.310 nan 0.000 0.493 122 L N 0.904 122.251 121.223 0.208 0.000 2.027 122 L HA -0.003 4.337 4.340 0.000 0.000 0.206 122 L C 2.351 179.301 176.870 0.135 0.000 1.074 122 L CA 1.003 55.946 54.840 0.171 0.000 0.745 122 L CB -0.542 41.583 42.059 0.110 0.000 0.898 122 L HN 0.312 nan 8.230 nan 0.000 0.433 123 L N -0.259 121.026 121.223 0.103 0.000 2.191 123 L HA -0.199 4.141 4.340 0.000 0.000 0.212 123 L C 2.786 179.712 176.870 0.093 0.000 1.103 123 L CA 1.007 55.894 54.840 0.079 0.000 0.769 123 L CB -0.651 41.441 42.059 0.055 0.000 0.908 123 L HN 0.259 nan 8.230 nan 0.000 0.438 124 A N 0.073 122.967 122.820 0.123 0.000 1.929 124 A HA -0.031 4.289 4.320 0.000 0.000 0.216 124 A C 2.405 180.128 177.584 0.232 0.000 1.176 124 A CA 1.352 53.471 52.037 0.136 0.000 0.628 124 A CB -0.990 18.055 19.000 0.074 0.000 0.816 124 A HN 0.411 nan 8.150 nan 0.000 0.444 125 G N -0.256 108.729 108.800 0.308 0.000 2.433 125 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 125 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 125 G C 1.542 176.500 174.900 0.097 0.000 1.186 125 G CA 1.259 46.473 45.100 0.191 0.000 0.779 125 G HN 0.271 nan 8.290 nan 0.000 0.543 126 V N 1.150 121.113 119.914 0.083 0.000 2.231 126 V HA -0.198 3.922 4.120 0.000 0.000 0.248 126 V C 2.717 178.845 176.094 0.057 0.000 1.054 126 V CA 1.902 64.236 62.300 0.057 0.000 1.015 126 V CB -0.580 31.273 31.823 0.050 0.000 0.638 126 V HN 0.414 nan 8.190 nan 0.000 0.444 127 L N -0.657 120.604 121.223 0.064 0.000 2.556 127 L HA -0.073 4.267 4.340 0.000 0.000 0.230 127 L C 0.736 177.640 176.870 0.056 0.000 1.163 127 L CA 0.863 55.735 54.840 0.054 0.000 0.819 127 L CB 0.074 42.164 42.059 0.051 0.000 0.939 127 L HN 0.147 nan 8.230 nan 0.000 0.452 128 V N 0.000 119.956 119.914 0.069 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.341 62.300 0.068 0.000 1.235 128 V CB 0.000 31.880 31.823 0.095 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556