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 1kl4_1_B DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYI GARGNAESRY VLTGRYDSAP DATA SEQUENCE ATDGSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKVK 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.488 177.584 -0.160 0.000 1.274 15 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 15 A CB 0.000 18.967 19.000 -0.054 0.000 0.831 16 G N -0.184 108.519 108.800 -0.162 0.000 2.284 16 G HA2 -0.186 3.720 3.960 -0.090 0.000 0.201 16 G HA3 -0.186 3.720 3.960 -0.090 0.000 0.201 16 G C 0.905 175.715 174.900 -0.151 0.000 0.998 16 G CA 0.321 45.376 45.100 -0.075 0.000 0.651 16 G HN 0.576 nan 8.290 nan 0.000 0.489 17 I N 1.701 122.044 120.570 -0.379 0.000 2.852 17 I HA 0.073 4.189 4.170 -0.090 0.000 0.264 17 I C 1.361 177.501 176.117 0.038 0.000 1.179 17 I CA 0.932 62.089 61.300 -0.239 0.000 1.480 17 I CB -0.120 37.532 38.000 -0.580 0.000 1.111 17 I HN 0.114 nan 8.210 nan 0.000 0.441 18 T N 1.659 116.161 114.554 -0.086 0.000 2.916 18 T HA 0.435 4.731 4.350 -0.090 0.000 0.303 18 T C 0.377 175.045 174.700 -0.053 0.000 1.025 18 T CA 0.779 62.840 62.100 -0.064 0.000 1.142 18 T CB 0.955 69.768 68.868 -0.091 0.000 0.947 18 T HN 0.652 nan 8.240 nan 0.000 0.544 19 G N 2.353 111.104 108.800 -0.081 0.000 2.270 19 G HA2 0.141 4.048 3.960 -0.090 0.000 0.268 19 G HA3 0.141 4.048 3.960 -0.090 0.000 0.268 19 G C -0.807 173.915 174.900 -0.296 0.000 1.312 19 G CA -0.841 44.136 45.100 -0.204 0.000 1.050 19 G HN 0.749 nan 8.290 nan 0.000 0.474 20 T N 0.483 114.736 114.554 -0.502 0.000 2.824 20 T HA 0.635 4.932 4.350 -0.090 0.000 0.280 20 T C -1.176 172.926 174.700 -0.996 0.000 0.995 20 T CA 0.184 61.906 62.100 -0.631 0.000 1.009 20 T CB 1.147 69.710 68.868 -0.508 0.000 0.955 20 T HN 0.492 nan 8.240 nan 0.000 0.452 21 W N 1.738 122.398 121.300 -1.066 0.000 2.915 21 W HA 0.635 5.242 4.660 -0.089 0.000 0.337 21 W C -1.309 174.712 176.519 -0.829 0.000 1.102 21 W CA -0.847 55.948 57.345 -0.916 0.000 1.224 21 W CB 1.355 30.067 29.460 -1.247 0.000 1.416 21 W HN 0.556 nan 8.180 nan 0.000 0.503 22 Y N 2.467 122.907 120.300 0.233 0.000 2.462 22 Y HA 0.343 4.839 4.550 -0.090 0.000 0.346 22 Y C 0.420 176.525 175.900 0.343 0.000 0.976 22 Y CA -1.294 56.944 58.100 0.229 0.000 1.044 22 Y CB 1.448 39.961 38.460 0.087 0.000 1.230 22 Y HN 0.426 nan 8.280 nan 0.000 0.455 23 N N 0.571 119.505 118.700 0.390 0.000 2.563 23 N HA 0.167 4.853 4.740 -0.090 0.000 0.288 23 N C 0.338 175.917 175.510 0.115 0.000 1.246 23 N CA -0.749 52.347 53.050 0.076 0.000 0.946 23 N CB 0.611 38.985 38.487 -0.188 0.000 1.213 23 N HN 0.720 nan 8.380 nan 0.000 0.578 24 Q N -0.694 119.139 119.800 0.056 0.000 2.269 24 Q HA 0.123 4.409 4.340 -0.090 0.000 0.201 24 Q C 1.212 177.250 176.000 0.064 0.000 0.946 24 Q CA 0.697 56.536 55.803 0.061 0.000 0.877 24 Q CB -0.101 28.669 28.738 0.052 0.000 0.963 24 Q HN 0.515 nan 8.270 nan 0.000 0.472 25 L N 0.892 122.158 121.223 0.071 0.000 2.650 25 L HA 0.095 4.381 4.340 -0.090 0.000 0.235 25 L C 0.773 177.695 176.870 0.088 0.000 1.149 25 L CA 0.833 55.717 54.840 0.073 0.000 0.887 25 L CB -0.486 41.616 42.059 0.071 0.000 1.021 25 L HN 0.600 nan 8.230 nan 0.000 0.441 26 G N -0.903 107.960 108.800 0.105 0.000 2.176 26 G HA2 -0.236 3.670 3.960 -0.090 0.000 0.232 26 G HA3 -0.236 3.670 3.960 -0.090 0.000 0.232 26 G C 0.291 175.276 174.900 0.142 0.000 0.986 26 G CA 0.216 45.381 45.100 0.109 0.000 0.643 26 G HN 0.348 nan 8.290 nan 0.000 0.522 27 S N 0.075 115.882 115.700 0.178 0.000 2.646 27 S HA 0.778 5.195 4.470 -0.090 0.000 0.276 27 S C 0.206 174.880 174.600 0.124 0.000 1.222 27 S CA 0.239 58.520 58.200 0.136 0.000 1.014 27 S CB 1.727 65.049 63.200 0.204 0.000 0.991 27 S HN 0.445 nan 8.310 nan 0.000 0.533 28 T N 2.581 117.094 114.554 -0.068 0.000 2.893 28 T HA 0.640 4.936 4.350 -0.090 0.000 0.293 28 T C -1.139 173.386 174.700 -0.291 0.000 1.027 28 T CA -0.522 61.482 62.100 -0.160 0.000 0.988 28 T CB 0.754 69.567 68.868 -0.092 0.000 1.043 28 T HN 0.500 nan 8.240 nan 0.000 0.461 29 F N 1.192 120.908 119.950 -0.390 0.000 2.561 29 F HA 0.850 5.324 4.527 -0.089 0.000 0.313 29 F C -1.757 173.867 175.800 -0.293 0.000 1.126 29 F CA -1.556 56.212 58.000 -0.387 0.000 0.918 29 F CB 0.643 39.359 39.000 -0.473 0.000 1.199 29 F HN 0.342 nan 8.300 nan 0.000 0.444 30 I N 5.174 125.688 120.570 -0.093 0.000 2.339 30 I HA 0.606 4.722 4.170 -0.090 0.000 0.290 30 I C -0.719 175.376 176.117 -0.036 0.000 0.994 30 I CA -0.959 60.263 61.300 -0.130 0.000 1.191 30 I CB 1.677 39.607 38.000 -0.116 0.000 1.343 30 I HN 0.694 nan 8.210 nan 0.000 0.458 31 V N 5.323 125.212 119.914 -0.041 0.000 2.914 31 V HA 0.626 4.692 4.120 -0.090 0.000 0.314 31 V C -0.540 175.506 176.094 -0.081 0.000 1.084 31 V CA -0.085 62.178 62.300 -0.062 0.000 0.963 31 V CB 2.668 34.449 31.823 -0.070 0.000 1.025 31 V HN 0.767 nan 8.190 nan 0.000 0.432 32 T N 5.012 119.511 114.554 -0.092 0.000 2.792 32 T HA 0.712 5.008 4.350 -0.090 0.000 0.280 32 T C -0.372 174.263 174.700 -0.108 0.000 0.990 32 T CA -0.018 62.030 62.100 -0.086 0.000 0.960 32 T CB 1.410 70.245 68.868 -0.055 0.000 0.939 32 T HN 1.062 nan 8.240 nan 0.000 0.439 33 A N 2.712 125.442 122.820 -0.150 0.000 2.252 33 A HA 0.738 5.005 4.320 -0.090 0.000 0.309 33 A C 0.732 178.320 177.584 0.007 0.000 1.285 33 A CA -0.624 51.291 52.037 -0.204 0.000 0.900 33 A CB 0.234 18.890 19.000 -0.574 0.000 1.157 33 A HN 0.932 nan 8.150 nan 0.000 0.536 34 G N 0.490 109.383 108.800 0.155 0.000 2.476 34 G HA2 0.482 4.389 3.960 -0.090 0.000 0.269 34 G HA3 0.482 4.389 3.960 -0.090 0.000 0.269 34 G C 0.994 176.005 174.900 0.185 0.000 1.195 34 G CA 0.124 45.304 45.100 0.134 0.000 0.843 34 G HN 1.237 nan 8.290 nan 0.000 0.545 35 A N 0.859 123.736 122.820 0.095 0.000 2.015 35 A HA -0.037 4.229 4.320 -0.090 0.000 0.219 35 A C 1.854 179.448 177.584 0.017 0.000 1.163 35 A CA 1.896 53.976 52.037 0.071 0.000 0.646 35 A CB -0.188 18.835 19.000 0.037 0.000 0.806 35 A HN 0.654 nan 8.150 nan 0.000 0.448 36 D N -1.847 118.557 120.400 0.007 0.000 2.336 36 D HA 0.244 4.830 4.640 -0.090 0.000 0.229 36 D C 1.119 177.355 176.300 -0.107 0.000 1.061 36 D CA 0.934 54.910 54.000 -0.040 0.000 0.875 36 D CB -0.561 40.230 40.800 -0.016 0.000 0.904 36 D HN 0.756 nan 8.370 nan 0.000 0.525 37 G N -0.637 108.054 108.800 -0.183 0.000 2.176 37 G HA2 -0.130 3.777 3.960 -0.090 0.000 0.232 37 G HA3 -0.130 3.777 3.960 -0.090 0.000 0.232 37 G C 0.436 175.319 174.900 -0.028 0.000 0.986 37 G CA 0.051 44.901 45.100 -0.416 0.000 0.643 37 G HN 0.804 nan 8.290 nan 0.000 0.522 38 A N 0.449 123.342 122.820 0.122 0.000 2.401 38 A HA 0.731 4.998 4.320 -0.090 0.000 0.259 38 A C 0.280 177.982 177.584 0.198 0.000 1.103 38 A CA 0.076 52.197 52.037 0.140 0.000 0.789 38 A CB 0.400 19.442 19.000 0.070 0.000 1.035 38 A HN 0.824 nan 8.150 nan 0.000 0.491 39 L N 2.871 124.167 121.223 0.122 0.000 2.305 39 L HA 0.591 4.878 4.340 -0.090 0.000 0.284 39 L C 0.181 177.031 176.870 -0.032 0.000 1.013 39 L CA -0.382 54.463 54.840 0.009 0.000 0.819 39 L CB 1.955 43.995 42.059 -0.032 0.000 1.227 39 L HN 0.905 nan 8.230 nan 0.000 0.417 40 T N -0.432 114.084 114.554 -0.062 0.000 2.909 40 T HA 0.931 5.227 4.350 -0.090 0.000 0.299 40 T C -0.215 174.435 174.700 -0.083 0.000 1.073 40 T CA -0.389 61.675 62.100 -0.059 0.000 0.999 40 T CB 2.645 71.496 68.868 -0.029 0.000 1.098 40 T HN 0.863 nan 8.240 nan 0.000 0.477 41 G N 0.611 109.365 108.800 -0.076 0.000 2.356 41 G HA2 0.541 4.447 3.960 -0.090 0.000 0.281 41 G HA3 0.541 4.447 3.960 -0.090 0.000 0.281 41 G C -1.460 173.422 174.900 -0.030 0.000 1.246 41 G CA -0.576 44.487 45.100 -0.063 0.000 0.889 41 G HN 0.921 nan 8.290 nan 0.000 0.486 42 T N 0.013 114.566 114.554 -0.002 0.000 2.916 42 T HA 0.544 4.840 4.350 -0.090 0.000 0.298 42 T C -1.752 173.023 174.700 0.124 0.000 1.031 42 T CA -0.207 61.929 62.100 0.060 0.000 0.993 42 T CB 1.835 70.728 68.868 0.041 0.000 1.045 42 T HN 0.538 nan 8.240 nan 0.000 0.454 43 Y N 3.083 123.430 120.300 0.078 0.000 2.330 43 Y HA 0.683 5.180 4.550 -0.089 0.000 0.336 43 Y C -0.649 175.418 175.900 0.278 0.000 1.036 43 Y CA -0.950 57.250 58.100 0.167 0.000 1.125 43 Y CB 0.654 39.200 38.460 0.144 0.000 1.194 43 Y HN 0.533 nan 8.280 nan 0.000 0.469 44 I N 6.272 126.854 120.570 0.020 0.000 2.439 44 I HA 0.368 4.485 4.170 -0.090 0.000 0.283 44 I C 0.651 176.844 176.117 0.128 0.000 1.023 44 I CA -0.794 60.593 61.300 0.145 0.000 1.100 44 I CB 1.341 39.373 38.000 0.054 0.000 1.238 44 I HN 0.792 nan 8.210 nan 0.000 0.445 45 G N 3.306 112.320 108.800 0.356 0.000 2.716 45 G HA2 0.274 4.180 3.960 -0.090 0.000 0.251 45 G HA3 0.274 4.180 3.960 -0.090 0.000 0.251 45 G C 1.120 176.119 174.900 0.165 0.000 1.224 45 G CA 0.222 45.501 45.100 0.297 0.000 0.891 45 G HN 0.807 nan 8.290 nan 0.000 0.561 46 A N 0.329 123.232 122.820 0.137 0.000 1.927 46 A HA -0.208 4.058 4.320 -0.090 0.000 0.220 46 A C 2.428 180.055 177.584 0.072 0.000 1.185 46 A CA 2.457 54.550 52.037 0.095 0.000 0.639 46 A CB -0.512 18.535 19.000 0.079 0.000 0.820 46 A HN 0.648 nan 8.150 nan 0.000 0.451 47 R N -1.013 119.530 120.500 0.072 0.000 2.096 47 R HA -0.051 4.235 4.340 -0.090 0.000 0.240 47 R C 1.651 177.975 176.300 0.040 0.000 1.139 47 R CA 2.262 58.391 56.100 0.048 0.000 0.952 47 R CB -0.791 29.536 30.300 0.045 0.000 0.854 47 R HN 1.126 nan 8.270 nan 0.000 0.436 48 G N -1.092 107.739 108.800 0.053 0.000 2.194 48 G HA2 -0.321 3.585 3.960 -0.090 0.000 0.236 48 G HA3 -0.321 3.585 3.960 -0.090 0.000 0.236 48 G C -0.271 174.637 174.900 0.014 0.000 0.987 48 G CA 0.317 45.440 45.100 0.038 0.000 0.635 48 G HN 0.710 nan 8.290 nan 0.000 0.520 49 N N 0.446 119.144 118.700 -0.004 0.000 2.448 49 N HA 0.709 5.395 4.740 -0.090 0.000 0.274 49 N C 1.538 177.006 175.510 -0.069 0.000 1.239 49 N CA 0.286 53.310 53.050 -0.043 0.000 0.982 49 N CB 0.478 38.924 38.487 -0.068 0.000 1.199 49 N HN 0.673 nan 8.380 nan 0.000 0.576 50 A N -0.263 122.482 122.820 -0.125 0.000 2.024 50 A HA -0.178 4.088 4.320 -0.090 0.000 0.220 50 A C 1.476 178.933 177.584 -0.211 0.000 1.164 50 A CA 1.502 53.450 52.037 -0.148 0.000 0.643 50 A CB -0.790 18.084 19.000 -0.211 0.000 0.806 50 A HN 0.771 nan 8.150 nan 0.000 0.451 51 E N 0.127 120.151 120.200 -0.293 0.000 2.418 51 E HA 0.023 4.319 4.350 -0.090 0.000 0.197 51 E C 1.252 177.798 176.600 -0.089 0.000 1.026 51 E CA 0.933 57.194 56.400 -0.232 0.000 0.862 51 E CB -0.055 29.518 29.700 -0.212 0.000 0.799 51 E HN 0.446 nan 8.360 nan 0.000 0.518 52 S N 0.106 115.772 115.700 -0.056 0.000 2.575 52 S HA 0.234 4.650 4.470 -0.090 0.000 0.237 52 S C 0.152 174.798 174.600 0.077 0.000 0.975 52 S CA -0.367 57.877 58.200 0.073 0.000 0.960 52 S CB 0.276 63.563 63.200 0.146 0.000 0.822 52 S HN 0.078 nan 8.310 nan 0.000 0.472 53 R N 1.107 121.527 120.500 -0.133 0.000 2.346 53 R HA 0.562 4.848 4.340 -0.090 0.000 0.311 53 R C -1.500 174.666 176.300 -0.224 0.000 0.983 53 R CA -0.289 55.791 56.100 -0.034 0.000 0.880 53 R CB 0.951 31.259 30.300 0.012 0.000 1.100 53 R HN 0.218 nan 8.270 nan 0.000 0.453 54 Y N -0.021 120.399 120.300 0.200 0.000 2.524 54 Y HA 0.268 4.765 4.550 -0.088 0.000 0.347 54 Y C 0.038 175.968 175.900 0.050 0.000 1.005 54 Y CA -1.152 57.019 58.100 0.119 0.000 1.025 54 Y CB 1.530 40.053 38.460 0.105 0.000 1.275 54 Y HN 0.170 nan 8.280 nan 0.000 0.460 55 V N 4.232 124.233 119.914 0.146 0.000 2.637 55 V HA 0.216 4.282 4.120 -0.090 0.000 0.296 55 V C -0.205 175.894 176.094 0.009 0.000 1.046 55 V CA -0.291 62.044 62.300 0.058 0.000 1.066 55 V CB 0.599 32.439 31.823 0.027 0.000 0.968 55 V HN 0.577 nan 8.190 nan 0.000 0.483 56 L N 3.459 124.673 121.223 -0.015 0.000 2.346 56 L HA 0.977 5.263 4.340 -0.090 0.000 0.274 56 L C -0.384 176.459 176.870 -0.045 0.000 1.007 56 L CA 0.092 54.900 54.840 -0.053 0.000 0.818 56 L CB 2.258 44.219 42.059 -0.163 0.000 1.284 56 L HN 0.576 nan 8.230 nan 0.000 0.424 57 T N 1.658 116.216 114.554 0.007 0.000 2.933 57 T HA 0.891 5.187 4.350 -0.090 0.000 0.305 57 T C -0.443 174.311 174.700 0.089 0.000 1.092 57 T CA 0.160 62.271 62.100 0.019 0.000 1.008 57 T CB 1.320 70.197 68.868 0.016 0.000 1.102 57 T HN 1.289 nan 8.240 nan 0.000 0.469 58 G N 2.815 111.667 108.800 0.086 0.000 2.650 58 G HA2 0.735 4.641 3.960 -0.090 0.000 0.310 58 G HA3 0.735 4.641 3.960 -0.090 0.000 0.310 58 G C -1.908 173.068 174.900 0.126 0.000 1.270 58 G CA -0.742 44.443 45.100 0.142 0.000 0.810 58 G HN 0.706 nan 8.290 nan 0.000 0.493 59 R N -1.159 119.436 120.500 0.160 0.000 2.740 59 R HA 0.591 4.877 4.340 -0.090 0.000 0.273 59 R C -1.718 174.721 176.300 0.232 0.000 0.998 59 R CA -0.649 55.541 56.100 0.150 0.000 0.900 59 R CB 1.701 32.043 30.300 0.069 0.000 1.223 59 R HN 0.896 nan 8.270 nan 0.000 0.466 60 Y N -2.080 118.235 120.300 0.026 0.000 2.597 60 Y HA 0.444 4.940 4.550 -0.090 0.000 0.340 60 Y C -0.949 174.964 175.900 0.021 0.000 1.097 60 Y CA -1.498 56.619 58.100 0.027 0.000 1.037 60 Y CB 1.197 39.660 38.460 0.005 0.000 1.305 60 Y HN 0.426 nan 8.280 nan 0.000 0.463 61 D N 1.512 121.888 120.400 -0.039 0.000 2.338 61 D HA 0.135 4.721 4.640 -0.090 0.000 0.255 61 D C 0.719 176.898 176.300 -0.201 0.000 1.237 61 D CA 0.539 54.466 54.000 -0.122 0.000 0.883 61 D CB 1.073 41.888 40.800 0.026 0.000 1.087 61 D HN 0.691 nan 8.370 nan 0.000 0.485 62 S N 2.326 117.791 115.700 -0.391 0.000 2.603 62 S HA 0.214 4.630 4.470 -0.090 0.000 0.220 62 S C 0.806 175.379 174.600 -0.045 0.000 0.967 62 S CA -0.089 57.947 58.200 -0.274 0.000 0.920 62 S CB 0.320 63.306 63.200 -0.357 0.000 0.773 62 S HN 0.452 nan 8.310 nan 0.000 0.529 63 A N 2.599 125.401 122.820 -0.029 0.000 3.317 63 A HA 0.576 4.843 4.320 -0.090 0.000 0.307 63 A C -2.600 175.002 177.584 0.031 0.000 1.003 63 A CA -1.295 50.748 52.037 0.010 0.000 0.882 63 A CB 0.380 19.376 19.000 -0.006 0.000 1.136 63 A HN 0.371 nan 8.150 nan 0.000 0.488 64 P HA 0.392 nan 4.420 nan 0.000 0.272 64 P C 0.446 177.782 177.300 0.061 0.000 1.240 64 P CA 0.031 63.175 63.100 0.074 0.000 0.791 64 P CB 0.795 32.565 31.700 0.117 0.000 0.978 65 A N 1.091 123.945 122.820 0.056 0.000 2.429 65 A HA 0.288 4.555 4.320 -0.090 0.000 0.242 65 A C 1.229 178.844 177.584 0.052 0.000 1.088 65 A CA 0.571 52.636 52.037 0.046 0.000 0.784 65 A CB -0.637 18.388 19.000 0.041 0.000 1.038 65 A HN 0.662 nan 8.150 nan 0.000 0.501 66 T N -2.220 112.360 114.554 0.043 0.000 3.085 66 T HA 0.128 4.424 4.350 -0.090 0.000 0.264 66 T C 0.331 175.055 174.700 0.039 0.000 1.019 66 T CA 0.549 62.676 62.100 0.045 0.000 0.910 66 T CB -0.167 68.724 68.868 0.039 0.000 1.059 66 T HN 0.701 nan 8.240 nan 0.000 0.542 67 D N 1.472 121.894 120.400 0.036 0.000 2.352 67 D HA 0.221 4.807 4.640 -0.090 0.000 0.232 67 D C 1.656 177.975 176.300 0.032 0.000 1.055 67 D CA 0.477 54.495 54.000 0.031 0.000 0.891 67 D CB -0.815 40.001 40.800 0.027 0.000 0.897 67 D HN 0.549 nan 8.370 nan 0.000 0.529 68 G N -0.877 107.945 108.800 0.038 0.000 2.175 68 G HA2 -0.261 3.645 3.960 -0.090 0.000 0.244 68 G HA3 -0.261 3.645 3.960 -0.090 0.000 0.244 68 G C 0.386 175.309 174.900 0.038 0.000 0.982 68 G CA 0.140 45.261 45.100 0.036 0.000 0.641 68 G HN 0.427 nan 8.290 nan 0.000 0.527 69 S N 0.315 116.041 115.700 0.044 0.000 2.593 69 S HA 0.569 4.986 4.470 -0.090 0.000 0.269 69 S C 1.182 175.821 174.600 0.065 0.000 1.334 69 S CA 0.167 58.395 58.200 0.048 0.000 1.015 69 S CB 1.197 64.426 63.200 0.048 0.000 0.912 69 S HN 1.254 nan 8.310 nan 0.000 0.541 70 G N 0.521 109.362 108.800 0.067 0.000 2.599 70 G HA2 0.409 4.315 3.960 -0.090 0.000 0.264 70 G HA3 0.409 4.315 3.960 -0.090 0.000 0.264 70 G C -0.669 174.313 174.900 0.137 0.000 1.200 70 G CA -0.428 44.728 45.100 0.093 0.000 0.896 70 G HN 0.567 nan 8.290 nan 0.000 0.536 71 T N 0.834 115.514 114.554 0.209 0.000 2.743 71 T HA 0.550 4.846 4.350 -0.090 0.000 0.292 71 T C 0.541 175.366 174.700 0.208 0.000 0.972 71 T CA -0.021 62.216 62.100 0.229 0.000 0.967 71 T CB 1.109 70.165 68.868 0.314 0.000 0.926 71 T HN 0.806 nan 8.240 nan 0.000 0.459 72 A N 4.013 126.929 122.820 0.161 0.000 2.388 72 A HA 0.722 4.988 4.320 -0.090 0.000 0.257 72 A C -0.309 177.380 177.584 0.175 0.000 1.095 72 A CA -0.385 51.738 52.037 0.143 0.000 0.791 72 A CB -0.179 18.880 19.000 0.099 0.000 1.029 72 A HN 0.776 nan 8.150 nan 0.000 0.489 73 L N -0.874 120.456 121.223 0.179 0.000 2.765 73 L HA 1.043 5.329 4.340 -0.090 0.000 0.263 73 L C -0.168 176.819 176.870 0.194 0.000 1.068 73 L CA -0.124 54.846 54.840 0.218 0.000 0.903 73 L CB 1.027 43.236 42.059 0.249 0.000 1.512 73 L HN 1.284 nan 8.230 nan 0.000 0.404 74 G N -1.483 107.454 108.800 0.228 0.000 2.646 74 G HA2 0.669 4.575 3.960 -0.090 0.000 0.291 74 G HA3 0.669 4.575 3.960 -0.090 0.000 0.291 74 G C -2.580 172.505 174.900 0.308 0.000 1.445 74 G CA 0.016 45.214 45.100 0.164 0.000 0.814 74 G HN 1.661 nan 8.290 nan 0.000 0.495 75 W N -0.486 120.839 121.300 0.042 0.000 3.146 75 W HA 0.776 5.384 4.660 -0.087 0.000 0.319 75 W C -1.306 175.270 176.519 0.096 0.000 1.258 75 W CA -1.166 56.175 57.345 -0.006 0.000 1.189 75 W CB 0.949 30.302 29.460 -0.179 0.000 1.412 75 W HN 0.625 nan 8.180 nan 0.000 0.567 76 T N 2.105 116.810 114.554 0.252 0.000 2.876 76 T HA 0.647 4.943 4.350 -0.090 0.000 0.289 76 T C -1.364 173.392 174.700 0.094 0.000 1.014 76 T CA -0.632 61.537 62.100 0.116 0.000 0.986 76 T CB 1.808 70.685 68.868 0.015 0.000 1.021 76 T HN 0.448 nan 8.240 nan 0.000 0.458 77 V N 2.064 121.941 119.914 -0.061 0.000 2.487 77 V HA 0.763 4.829 4.120 -0.090 0.000 0.298 77 V C -0.005 175.673 176.094 -0.694 0.000 1.028 77 V CA -1.014 61.026 62.300 -0.432 0.000 0.860 77 V CB 1.575 32.927 31.823 -0.786 0.000 0.991 77 V HN 1.103 nan 8.190 nan 0.000 0.427 78 A N 3.620 126.146 122.820 -0.490 0.000 2.290 78 A HA 0.600 4.866 4.320 -0.090 0.000 0.310 78 A C -0.527 176.796 177.584 -0.434 0.000 1.202 78 A CA -0.479 51.316 52.037 -0.402 0.000 0.837 78 A CB 0.303 19.213 19.000 -0.151 0.000 1.139 78 A HN 0.947 nan 8.150 nan 0.000 0.509 79 W N 2.399 123.625 121.300 -0.124 0.000 2.666 79 W HA 0.320 4.926 4.660 -0.090 0.000 0.445 79 W C 0.749 177.315 176.519 0.078 0.000 0.693 79 W CA -0.051 57.154 57.345 -0.234 0.000 2.192 79 W CB 0.111 29.371 29.460 -0.334 0.000 1.086 79 W HN 0.586 nan 8.180 nan 0.000 0.747 80 K N 2.422 123.009 120.400 0.312 0.000 2.397 80 K HA 0.267 4.533 4.320 -0.090 0.000 0.253 80 K C -0.359 176.404 176.600 0.271 0.000 0.932 80 K CA -0.518 55.921 56.287 0.253 0.000 0.795 80 K CB 1.003 33.554 32.500 0.085 0.000 1.159 80 K HN 0.142 nan 8.250 nan 0.000 0.424 81 N N 1.278 120.062 118.700 0.140 0.000 3.379 81 N HA 0.165 4.851 4.740 -0.090 0.000 0.350 81 N C -0.024 175.402 175.510 -0.140 0.000 1.553 81 N CA -0.744 52.284 53.050 -0.037 0.000 0.712 81 N CB 0.131 38.519 38.487 -0.166 0.000 1.880 81 N HN 0.444 nan 8.380 nan 0.000 0.648 82 N N -1.499 116.977 118.700 -0.372 0.000 2.515 82 N HA 0.020 4.706 4.740 -0.090 0.000 0.185 82 N C -0.120 174.992 175.510 -0.663 0.000 1.109 82 N CA 0.714 53.418 53.050 -0.577 0.000 0.903 82 N CB 0.074 38.002 38.487 -0.933 0.000 0.969 82 N HN 0.460 nan 8.380 nan 0.000 0.450 83 Y N 0.052 120.336 120.300 -0.027 0.000 2.444 83 Y HA 0.235 4.731 4.550 -0.090 0.000 0.252 83 Y C 0.722 176.625 175.900 0.005 0.000 1.091 83 Y CA -0.305 57.786 58.100 -0.015 0.000 1.276 83 Y CB 0.570 39.011 38.460 -0.033 0.000 1.170 83 Y HN -0.029 nan 8.280 nan 0.000 0.517 84 R N -0.701 119.872 120.500 0.121 0.000 2.728 84 R HA 0.471 4.758 4.340 -0.090 0.000 0.274 84 R C -2.069 174.288 176.300 0.094 0.000 1.032 84 R CA -0.904 55.263 56.100 0.111 0.000 0.866 84 R CB 0.936 31.327 30.300 0.153 0.000 1.263 84 R HN -0.131 nan 8.270 nan 0.000 0.475 85 N N 0.142 118.852 118.700 0.017 0.000 2.549 85 N HA 0.383 5.069 4.740 -0.090 0.000 0.290 85 N C -0.915 174.469 175.510 -0.210 0.000 1.122 85 N CA -0.119 52.869 53.050 -0.103 0.000 0.885 85 N CB 2.282 40.608 38.487 -0.270 0.000 1.455 85 N HN 0.762 nan 8.380 nan 0.000 0.521 86 A N 2.147 124.934 122.820 -0.054 0.000 2.275 86 A HA 0.152 4.418 4.320 -0.090 0.000 0.212 86 A C 0.085 177.700 177.584 0.053 0.000 1.201 86 A CA 0.177 52.205 52.037 -0.015 0.000 0.843 86 A CB -0.483 18.527 19.000 0.017 0.000 0.873 86 A HN 0.803 nan 8.150 nan 0.000 0.492 87 H N 0.164 119.288 119.070 0.091 0.000 2.819 87 H HA -0.149 4.353 4.556 -0.090 0.000 0.315 87 H C 0.154 175.517 175.328 0.059 0.000 1.242 87 H CA 0.902 56.986 56.048 0.060 0.000 1.157 87 H CB -2.064 27.718 29.762 0.035 0.000 1.451 87 H HN 0.863 nan 8.280 nan 0.000 0.430 88 S N -1.631 114.174 115.700 0.175 0.000 2.625 88 S HA 0.923 5.339 4.470 -0.090 0.000 0.271 88 S C -0.814 173.898 174.600 0.187 0.000 1.161 88 S CA -0.402 57.897 58.200 0.165 0.000 0.820 88 S CB 3.192 66.477 63.200 0.142 0.000 1.137 88 S HN 0.969 nan 8.310 nan 0.000 0.470 89 A N 0.711 123.602 122.820 0.119 0.000 2.547 89 A HA 0.798 5.064 4.320 -0.090 0.000 0.297 89 A C -0.579 176.979 177.584 -0.044 0.000 1.056 89 A CA -0.702 51.300 52.037 -0.059 0.000 0.688 89 A CB 1.551 20.492 19.000 -0.100 0.000 1.282 89 A HN 0.861 nan 8.150 nan 0.000 0.400 90 T N 2.081 116.533 114.554 -0.170 0.000 2.859 90 T HA 0.717 5.013 4.350 -0.090 0.000 0.281 90 T C 0.045 174.489 174.700 -0.427 0.000 1.005 90 T CA -0.081 61.804 62.100 -0.357 0.000 1.025 90 T CB 1.354 69.832 68.868 -0.651 0.000 0.977 90 T HN 0.996 nan 8.240 nan 0.000 0.458 91 T N 0.108 114.425 114.554 -0.395 0.000 2.824 91 T HA 0.587 4.883 4.350 -0.090 0.000 0.282 91 T C -1.005 173.489 174.700 -0.343 0.000 0.993 91 T CA -0.910 61.041 62.100 -0.249 0.000 0.967 91 T CB 1.109 69.902 68.868 -0.125 0.000 0.960 91 T HN 0.556 nan 8.240 nan 0.000 0.441 92 W N 1.642 122.601 121.300 -0.569 0.000 2.529 92 W HA 0.593 5.203 4.660 -0.084 0.000 0.321 92 W C 0.049 176.265 176.519 -0.505 0.000 1.047 92 W CA -0.894 56.081 57.345 -0.618 0.000 1.216 92 W CB 2.180 30.871 29.460 -1.282 0.000 1.357 92 W HN 0.685 nan 8.180 nan 0.000 0.489 93 S N 1.873 117.556 115.700 -0.029 0.000 2.561 93 S HA 0.856 5.272 4.470 -0.090 0.000 0.303 93 S C -0.164 174.472 174.600 0.059 0.000 1.110 93 S CA -0.096 58.104 58.200 0.001 0.000 1.034 93 S CB 1.204 64.405 63.200 0.001 0.000 1.010 93 S HN 0.745 nan 8.310 nan 0.000 0.482 94 G N 2.824 111.678 108.800 0.089 0.000 2.570 94 G HA2 0.568 4.474 3.960 -0.090 0.000 0.310 94 G HA3 0.568 4.474 3.960 -0.090 0.000 0.310 94 G C -2.235 172.752 174.900 0.145 0.000 1.266 94 G CA -0.776 44.402 45.100 0.131 0.000 0.825 94 G HN 0.774 nan 8.290 nan 0.000 0.483 95 Q N -1.027 118.867 119.800 0.157 0.000 2.345 95 Q HA 0.564 4.850 4.340 -0.090 0.000 0.275 95 Q C -1.864 174.244 176.000 0.181 0.000 1.063 95 Q CA -1.020 54.881 55.803 0.162 0.000 0.819 95 Q CB 2.868 31.679 28.738 0.122 0.000 1.356 95 Q HN 0.657 nan 8.270 nan 0.000 0.418 96 Y N 1.439 121.775 120.300 0.060 0.000 2.304 96 Y HA 0.525 5.021 4.550 -0.090 0.000 0.328 96 Y C -1.295 174.652 175.900 0.078 0.000 1.123 96 Y CA -0.509 57.611 58.100 0.032 0.000 1.218 96 Y CB 1.247 39.707 38.460 -0.000 0.000 1.207 96 Y HN 0.483 nan 8.280 nan 0.000 0.495 97 V N 7.260 126.839 119.914 -0.559 0.000 2.443 97 V HA 0.509 4.575 4.120 -0.090 0.000 0.293 97 V C 0.584 176.247 176.094 -0.718 0.000 1.021 97 V CA -0.421 61.619 62.300 -0.433 0.000 0.848 97 V CB 0.881 32.614 31.823 -0.151 0.000 0.998 97 V HN 1.094 nan 8.190 nan 0.000 0.424 98 G N 2.558 111.006 108.800 -0.587 0.000 2.489 98 G HA2 0.711 4.617 3.960 -0.090 0.000 0.271 98 G HA3 0.711 4.617 3.960 -0.090 0.000 0.271 98 G C 0.375 175.222 174.900 -0.088 0.000 1.427 98 G CA 0.297 45.214 45.100 -0.305 0.000 1.057 98 G HN 1.677 nan 8.290 nan 0.000 0.532 99 G N -2.789 106.019 108.800 0.015 0.000 2.422 99 G HA2 0.385 4.291 3.960 -0.090 0.000 0.607 99 G HA3 0.385 4.291 3.960 -0.090 0.000 0.607 99 G C 0.879 175.797 174.900 0.030 0.000 1.270 99 G CA 0.548 45.660 45.100 0.020 0.000 0.992 99 G HN 1.648 nan 8.290 nan 0.000 0.499 100 A N -1.107 121.726 122.820 0.022 0.000 1.968 100 A HA 0.293 4.559 4.320 -0.090 0.000 0.217 100 A C 1.232 178.827 177.584 0.019 0.000 1.169 100 A CA 2.245 54.292 52.037 0.018 0.000 0.638 100 A CB -0.159 18.849 19.000 0.013 0.000 0.812 100 A HN 0.584 nan 8.150 nan 0.000 0.446 101 E N 0.468 120.683 120.200 0.025 0.000 3.012 101 E HA 0.476 4.773 4.350 -0.090 0.000 0.228 101 E C -0.157 176.478 176.600 0.059 0.000 1.184 101 E CA -0.119 56.304 56.400 0.038 0.000 1.407 101 E CB -0.103 29.619 29.700 0.037 0.000 1.438 101 E HN 0.453 nan 8.360 nan 0.000 0.435 102 A N 2.442 125.306 122.820 0.073 0.000 2.520 102 A HA 0.327 4.593 4.320 -0.090 0.000 0.235 102 A C 0.667 178.415 177.584 0.274 0.000 1.065 102 A CA 0.138 52.245 52.037 0.116 0.000 0.764 102 A CB 0.266 19.399 19.000 0.221 0.000 1.002 102 A HN 0.496 nan 8.150 nan 0.000 0.502 103 R N 0.714 121.349 120.500 0.225 0.000 2.710 103 R HA 0.718 5.005 4.340 -0.090 0.000 0.270 103 R C -1.849 174.558 176.300 0.178 0.000 1.021 103 R CA -0.853 55.449 56.100 0.338 0.000 0.889 103 R CB 1.222 31.655 30.300 0.221 0.000 1.243 103 R HN 0.438 nan 8.270 nan 0.000 0.464 104 I N 2.169 122.852 120.570 0.187 0.000 2.382 104 I HA 0.284 4.400 4.170 -0.090 0.000 0.286 104 I C -0.801 175.502 176.117 0.309 0.000 1.002 104 I CA -1.036 60.349 61.300 0.141 0.000 1.135 104 I CB 1.781 39.748 38.000 -0.056 0.000 1.288 104 I HN 0.461 nan 8.210 nan 0.000 0.448 105 N N 5.039 123.881 118.700 0.237 0.000 2.426 105 N HA 0.447 5.133 4.740 -0.090 0.000 0.275 105 N C -0.377 175.285 175.510 0.253 0.000 1.019 105 N CA -0.216 52.975 53.050 0.235 0.000 0.941 105 N CB 1.993 40.569 38.487 0.148 0.000 1.123 105 N HN 0.624 nan 8.380 nan 0.000 0.486 106 T N -1.096 113.649 114.554 0.318 0.000 2.906 106 T HA 0.506 4.802 4.350 -0.090 0.000 0.295 106 T C -0.532 174.330 174.700 0.270 0.000 1.075 106 T CA -0.893 61.393 62.100 0.310 0.000 1.005 106 T CB 2.070 71.239 68.868 0.502 0.000 1.136 106 T HN 0.268 nan 8.240 nan 0.000 0.498 107 Q N 0.916 120.812 119.800 0.159 0.000 2.348 107 Q HA 0.581 4.867 4.340 -0.090 0.000 0.271 107 Q C -1.123 174.883 176.000 0.010 0.000 1.067 107 Q CA -1.000 54.812 55.803 0.014 0.000 0.839 107 Q CB 2.443 31.151 28.738 -0.049 0.000 1.354 107 Q HN 0.848 nan 8.270 nan 0.000 0.447 108 W N 1.932 123.147 121.300 -0.142 0.000 3.033 108 W HA 0.722 5.328 4.660 -0.090 0.000 0.336 108 W C -2.287 174.051 176.519 -0.301 0.000 1.173 108 W CA -0.992 56.126 57.345 -0.378 0.000 1.185 108 W CB 0.742 29.741 29.460 -0.768 0.000 1.425 108 W HN 0.452 nan 8.180 nan 0.000 0.536 109 L N 3.666 124.929 121.223 0.067 0.000 2.386 109 L HA 0.594 4.881 4.340 -0.090 0.000 0.271 109 L C -0.724 176.202 176.870 0.092 0.000 0.993 109 L CA -1.127 53.751 54.840 0.063 0.000 0.819 109 L CB 2.425 44.458 42.059 -0.044 0.000 1.294 109 L HN 0.486 nan 8.230 nan 0.000 0.414 110 L N 2.452 123.765 121.223 0.150 0.000 2.372 110 L HA 0.558 4.844 4.340 -0.090 0.000 0.273 110 L C -0.937 175.944 176.870 0.019 0.000 0.989 110 L CA 0.021 54.885 54.840 0.039 0.000 0.841 110 L CB 1.786 43.850 42.059 0.008 0.000 1.225 110 L HN 0.584 nan 8.230 nan 0.000 0.414 111 T N 2.485 117.038 114.554 -0.002 0.000 2.824 111 T HA 0.424 4.721 4.350 -0.090 0.000 0.280 111 T C -0.253 174.450 174.700 0.006 0.000 0.995 111 T CA -0.297 61.797 62.100 -0.009 0.000 1.009 111 T CB 1.635 70.494 68.868 -0.016 0.000 0.955 111 T HN 0.573 nan 8.240 nan 0.000 0.452 112 S N 1.355 117.049 115.700 -0.010 0.000 2.509 112 S HA 0.647 5.063 4.470 -0.090 0.000 0.297 112 S C 0.612 175.212 174.600 -0.001 0.000 1.118 112 S CA -0.857 57.346 58.200 0.006 0.000 1.074 112 S CB 1.433 64.622 63.200 -0.017 0.000 1.038 112 S HN 0.901 nan 8.310 nan 0.000 0.498 113 G N 1.957 110.772 108.800 0.024 0.000 2.378 113 G HA2 0.481 4.388 3.960 -0.090 0.000 0.255 113 G HA3 0.481 4.388 3.960 -0.090 0.000 0.255 113 G C 0.060 174.940 174.900 -0.033 0.000 1.270 113 G CA -0.220 44.877 45.100 -0.004 0.000 0.876 113 G HN 0.708 nan 8.290 nan 0.000 0.521 114 T N -1.332 113.198 114.554 -0.040 0.000 2.838 114 T HA 0.733 5.029 4.350 -0.090 0.000 0.292 114 T C 0.507 175.188 174.700 -0.032 0.000 1.113 114 T CA -0.221 61.851 62.100 -0.047 0.000 1.008 114 T CB 1.329 70.159 68.868 -0.064 0.000 1.259 114 T HN 0.762 nan 8.240 nan 0.000 0.520 115 T N -0.829 113.712 114.554 -0.022 0.000 2.766 115 T HA 0.329 4.625 4.350 -0.090 0.000 0.295 115 T C 1.091 175.798 174.700 0.012 0.000 1.024 115 T CA -0.406 61.691 62.100 -0.005 0.000 1.018 115 T CB 0.332 69.202 68.868 0.003 0.000 1.002 115 T HN 0.724 nan 8.240 nan 0.000 0.532 116 E N 0.521 120.734 120.200 0.022 0.000 2.110 116 E HA -0.070 4.226 4.350 -0.090 0.000 0.193 116 E C 2.368 179.012 176.600 0.073 0.000 0.988 116 E CA 1.124 57.548 56.400 0.039 0.000 0.804 116 E CB -0.432 29.287 29.700 0.032 0.000 0.745 116 E HN 0.776 nan 8.360 nan 0.000 0.458 117 A N 0.985 123.851 122.820 0.077 0.000 2.121 117 A HA -0.109 4.158 4.320 -0.090 0.000 0.218 117 A C 1.464 179.181 177.584 0.223 0.000 1.154 117 A CA 1.030 53.140 52.037 0.121 0.000 0.679 117 A CB 0.000 19.053 19.000 0.087 0.000 0.795 117 A HN 0.118 nan 8.150 nan 0.000 0.458 118 N N -0.856 117.928 118.700 0.140 0.000 2.187 118 N HA 0.242 4.928 4.740 -0.090 0.000 0.212 118 N C 1.304 176.757 175.510 -0.094 0.000 1.152 118 N CA 0.735 53.819 53.050 0.057 0.000 0.872 118 N CB 0.411 38.882 38.487 -0.027 0.000 1.025 118 N HN 0.392 nan 8.380 nan 0.000 0.514 119 A N 1.120 123.965 122.820 0.041 0.000 2.015 119 A HA -0.110 4.157 4.320 -0.090 0.000 0.219 119 A C 1.885 179.460 177.584 -0.014 0.000 1.163 119 A CA 0.656 52.694 52.037 0.000 0.000 0.646 119 A CB -0.857 18.170 19.000 0.045 0.000 0.806 119 A HN 0.611 nan 8.150 nan 0.000 0.448 120 W N 1.301 122.597 121.300 -0.007 0.000 2.421 120 W HA -0.096 4.560 4.660 -0.007 0.000 0.270 120 W C 0.882 177.396 176.519 -0.008 0.000 1.233 120 W CA 1.249 58.589 57.345 -0.008 0.000 1.226 120 W CB -0.447 29.008 29.460 -0.008 0.000 1.121 120 W HN 0.505 nan 8.180 nan 0.000 0.579 121 K N 1.332 121.072 120.400 -1.100 0.000 2.593 121 K HA 0.236 4.502 4.320 -0.090 0.000 0.208 121 K C 1.300 177.620 176.600 -0.467 0.000 1.051 121 K CA 0.603 56.293 56.287 -0.996 0.000 1.111 121 K CB -0.096 31.499 32.500 -1.507 0.000 0.849 121 K HN -0.042 nan 8.250 nan 0.000 0.479 122 S N -0.418 115.100 115.700 -0.304 0.000 2.470 122 S HA 0.002 4.418 4.470 -0.090 0.000 0.225 122 S C 0.401 174.935 174.600 -0.111 0.000 1.006 122 S CA 0.107 58.208 58.200 -0.166 0.000 0.934 122 S CB -0.102 63.036 63.200 -0.103 0.000 0.778 122 S HN 0.211 nan 8.310 nan 0.000 0.517 123 T N 2.354 116.845 114.554 -0.106 0.000 2.890 123 T HA 0.555 4.851 4.350 -0.090 0.000 0.295 123 T C -0.719 173.951 174.700 -0.051 0.000 0.993 123 T CA -0.572 61.493 62.100 -0.059 0.000 0.979 123 T CB 1.407 70.248 68.868 -0.045 0.000 0.967 123 T HN 0.189 nan 8.240 nan 0.000 0.441 124 L N 2.872 124.092 121.223 -0.005 0.000 2.379 124 L HA 0.800 5.087 4.340 -0.090 0.000 0.269 124 L C -0.116 176.723 176.870 -0.052 0.000 1.084 124 L CA -0.950 53.896 54.840 0.010 0.000 0.802 124 L CB 1.556 43.697 42.059 0.137 0.000 1.175 124 L HN 0.328 nan 8.230 nan 0.000 0.448 125 V N 1.433 121.177 119.914 -0.284 0.000 2.823 125 V HA 0.982 5.048 4.120 -0.090 0.000 0.312 125 V C -0.208 175.260 176.094 -1.044 0.000 1.072 125 V CA 0.126 62.077 62.300 -0.582 0.000 0.937 125 V CB 1.840 33.458 31.823 -0.341 0.000 1.013 125 V HN 0.868 nan 8.190 nan 0.000 0.430 126 G N 3.775 111.504 108.800 -1.784 0.000 2.619 126 G HA2 0.679 4.585 3.960 -0.090 0.000 0.305 126 G HA3 0.679 4.585 3.960 -0.090 0.000 0.305 126 G C -1.651 172.488 174.900 -1.269 0.000 1.330 126 G CA -0.178 43.987 45.100 -1.558 0.000 0.789 126 G HN 1.489 nan 8.290 nan 0.000 0.487 127 H N -1.608 117.153 119.070 -0.515 0.000 2.928 127 H HA 0.859 5.360 4.556 -0.091 0.000 0.371 127 H C -1.780 173.721 175.328 0.288 0.000 1.186 127 H CA -0.931 55.060 56.048 -0.094 0.000 1.134 127 H CB 3.009 32.734 29.762 -0.061 0.000 1.824 127 H HN 0.474 nan 8.280 nan 0.000 0.554 128 D N 0.193 120.861 120.400 0.448 0.000 2.736 128 D HA 0.354 4.941 4.640 -0.090 0.000 0.223 128 D C -1.119 175.298 176.300 0.196 0.000 1.231 128 D CA -0.376 53.797 54.000 0.288 0.000 0.818 128 D CB 2.901 43.866 40.800 0.276 0.000 1.587 128 D HN 0.694 nan 8.370 nan 0.000 0.463 129 T N 1.879 116.452 114.554 0.033 0.000 2.841 129 T HA 0.605 4.901 4.350 -0.090 0.000 0.283 129 T C -0.677 173.994 174.700 -0.048 0.000 1.000 129 T CA -0.361 61.802 62.100 0.105 0.000 0.977 129 T CB 0.523 69.478 68.868 0.146 0.000 0.979 129 T HN 0.106 nan 8.240 nan 0.000 0.446 130 F N 1.931 122.078 119.950 0.329 0.000 2.508 130 F HA 0.636 5.109 4.527 -0.090 0.000 0.325 130 F C 1.005 177.103 175.800 0.496 0.000 1.090 130 F CA -0.714 57.522 58.000 0.394 0.000 0.945 130 F CB 2.162 41.407 39.000 0.408 0.000 1.156 130 F HN 0.568 nan 8.300 nan 0.000 0.463 131 T N -1.783 113.159 114.554 0.647 0.000 2.888 131 T HA 0.425 4.722 4.350 -0.090 0.000 0.288 131 T C 0.383 175.238 174.700 0.258 0.000 1.063 131 T CA -0.997 61.403 62.100 0.499 0.000 1.010 131 T CB 2.125 71.159 68.868 0.276 0.000 1.214 131 T HN 0.562 nan 8.240 nan 0.000 0.533 132 K N -0.116 120.241 120.400 -0.072 0.000 2.361 132 K HA 0.236 4.502 4.320 -0.090 0.000 0.196 132 K C 0.678 177.288 176.600 0.018 0.000 1.039 132 K CA 0.269 56.378 56.287 -0.297 0.000 1.001 132 K CB 0.117 32.343 32.500 -0.458 0.000 0.795 132 K HN 0.587 nan 8.250 nan 0.000 0.495 133 V N -0.527 119.422 119.914 0.058 0.000 2.547 133 V HA 0.367 4.433 4.120 -0.090 0.000 0.299 133 V C -0.009 176.032 176.094 -0.089 0.000 1.040 133 V CA -1.391 60.900 62.300 -0.016 0.000 0.913 133 V CB 1.731 33.531 31.823 -0.039 0.000 0.992 133 V HN -0.030 nan 8.190 nan 0.000 0.449 134 K N 0.000 120.152 120.400 -0.413 0.000 2.780 134 K HA 0.000 4.266 4.320 -0.090 0.000 0.191 134 K CA 0.000 55.950 56.287 -0.562 0.000 0.838 134 K CB 0.000 32.051 32.500 -0.749 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543