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 3lbe_1_A DATA FIRST_RESID 5 DATA SEQUENCE HLHEIRVFEN FDMVSFEKGH VIVTTEVVDK SLNYYGFAHG GYIFTLCDQI DATA SEQUENCE SGLVSISTGF DAVTLQSSIN YLKSGKLGDT LLIDGRCVHD GRTTKVVDVT DATA SEQUENCE VTNQLKQEVA KATFTMFVTG KR 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.173 175.328 -0.258 0.000 0.993 5 H CA 0.000 55.820 56.048 -0.380 0.000 1.023 5 H CB 0.000 29.284 29.762 -0.797 0.000 1.292 6 L N 0.539 121.597 121.223 -0.274 0.000 2.468 6 L HA 0.122 4.463 4.340 0.001 0.000 0.253 6 L C 1.642 178.185 176.870 -0.545 0.000 1.237 6 L CA 0.358 54.943 54.840 -0.426 0.000 0.823 6 L CB 0.062 41.726 42.059 -0.659 0.000 1.124 6 L HN 0.351 nan 8.230 nan 0.000 0.504 7 H N -2.833 116.213 119.070 -0.040 0.000 3.882 7 H HA -0.165 4.392 4.556 0.001 0.000 0.165 7 H C 1.145 176.464 175.328 -0.015 0.000 0.896 7 H CA 1.102 57.125 56.048 -0.041 0.000 1.243 7 H CB -1.365 28.361 29.762 -0.059 0.000 0.958 7 H HN 0.782 nan 8.280 nan 0.000 0.400 8 E N 1.571 121.812 120.200 0.069 0.000 2.086 8 E HA 0.188 4.539 4.350 0.001 0.000 0.190 8 E C 1.676 178.332 176.600 0.094 0.000 0.975 8 E CA 1.224 57.677 56.400 0.088 0.000 0.813 8 E CB 0.610 30.383 29.700 0.121 0.000 0.768 8 E HN 0.732 nan 8.360 nan 0.000 0.457 9 I N -2.521 118.105 120.570 0.093 0.000 2.934 9 I HA 0.446 4.617 4.170 0.001 0.000 0.306 9 I C -0.168 175.957 176.117 0.013 0.000 1.110 9 I CA -1.346 60.002 61.300 0.080 0.000 1.019 9 I CB 2.405 40.475 38.000 0.117 0.000 1.227 9 I HN -0.324 nan 8.210 nan 0.000 0.434 10 R N 2.472 122.938 120.500 -0.056 0.000 2.442 10 R HA 0.501 4.842 4.340 0.001 0.000 0.291 10 R C -1.237 174.784 176.300 -0.465 0.000 1.069 10 R CA -0.370 55.564 56.100 -0.276 0.000 1.022 10 R CB 1.064 31.145 30.300 -0.366 0.000 0.976 10 R HN 0.633 nan 8.270 nan 0.000 0.443 11 V N 6.867 126.533 119.914 -0.414 0.000 2.364 11 V HA 0.171 4.292 4.120 0.001 0.000 0.272 11 V C 0.128 176.001 176.094 -0.368 0.000 1.036 11 V CA -0.139 62.003 62.300 -0.263 0.000 0.880 11 V CB 1.076 32.791 31.823 -0.179 0.000 0.991 11 V HN 0.783 nan 8.190 nan 0.000 0.460 12 F N 1.099 121.125 119.950 0.127 0.000 2.505 12 F HA 0.315 4.843 4.527 0.001 0.000 0.289 12 F C 1.146 177.036 175.800 0.150 0.000 1.101 12 F CA 0.111 58.186 58.000 0.124 0.000 1.446 12 F CB 0.511 39.588 39.000 0.128 0.000 1.123 12 F HN 0.354 nan 8.300 nan 0.000 0.564 13 E N 1.193 121.590 120.200 0.329 0.000 2.199 13 E HA 0.219 4.570 4.350 0.001 0.000 0.265 13 E C -0.959 175.799 176.600 0.264 0.000 0.882 13 E CA -0.671 55.908 56.400 0.297 0.000 0.759 13 E CB 1.159 31.012 29.700 0.256 0.000 1.148 13 E HN 0.010 nan 8.360 nan 0.000 0.412 14 N N 2.365 121.177 118.700 0.187 0.000 2.441 14 N HA 0.227 4.968 4.740 0.001 0.000 0.251 14 N C -0.191 175.415 175.510 0.159 0.000 1.242 14 N CA 0.485 53.566 53.050 0.052 0.000 0.898 14 N CB 0.207 38.711 38.487 0.027 0.000 1.100 14 N HN 0.376 nan 8.380 nan 0.000 0.443 15 F N -1.917 118.051 119.950 0.030 0.000 2.693 15 F HA 0.454 4.981 4.527 0.001 0.000 0.309 15 F C -1.352 174.452 175.800 0.007 0.000 1.129 15 F CA -1.298 56.713 58.000 0.018 0.000 0.948 15 F CB 1.129 40.126 39.000 -0.005 0.000 1.315 15 F HN 0.059 nan 8.300 nan 0.000 0.447 16 D N 2.653 123.194 120.400 0.236 0.000 2.217 16 D HA 0.337 4.978 4.640 0.001 0.000 0.243 16 D C -0.569 175.889 176.300 0.263 0.000 1.054 16 D CA -0.291 53.795 54.000 0.144 0.000 0.838 16 D CB 2.100 42.947 40.800 0.078 0.000 1.162 16 D HN 0.719 nan 8.370 nan 0.000 0.472 17 M N 2.762 122.496 119.600 0.223 0.000 2.217 17 M HA 0.022 4.503 4.480 0.001 0.000 0.352 17 M C -0.099 176.265 176.300 0.106 0.000 1.376 17 M CA 0.202 55.626 55.300 0.207 0.000 1.107 17 M CB 0.855 33.567 32.600 0.187 0.000 1.723 17 M HN 0.206 nan 8.290 nan 0.000 0.461 18 V N 2.674 122.627 119.914 0.065 0.000 2.581 18 V HA 0.248 4.368 4.120 0.001 0.000 0.240 18 V C 0.493 176.593 176.094 0.010 0.000 1.054 18 V CA 1.228 63.542 62.300 0.024 0.000 1.076 18 V CB 0.111 31.930 31.823 -0.007 0.000 0.748 18 V HN 0.967 nan 8.190 nan 0.000 0.474 19 S N -1.006 114.686 115.700 -0.015 0.000 2.537 19 S HA 0.628 5.099 4.470 0.001 0.000 0.271 19 S C -1.404 173.186 174.600 -0.017 0.000 1.148 19 S CA -0.506 57.683 58.200 -0.018 0.000 0.868 19 S CB 2.029 65.177 63.200 -0.087 0.000 1.115 19 S HN 0.152 nan 8.310 nan 0.000 0.461 20 F N 1.478 121.348 119.950 -0.134 0.000 2.577 20 F HA 0.597 5.124 4.527 0.001 0.000 0.344 20 F C -0.512 175.180 175.800 -0.179 0.000 1.145 20 F CA -0.146 57.729 58.000 -0.208 0.000 0.996 20 F CB 1.100 39.915 39.000 -0.307 0.000 1.248 20 F HN 0.839 nan 8.300 nan 0.000 0.447 21 E N 3.358 123.401 120.200 -0.262 0.000 2.392 21 E HA 0.250 4.600 4.350 0.001 0.000 0.269 21 E C -1.368 175.104 176.600 -0.212 0.000 0.924 21 E CA -1.543 54.791 56.400 -0.110 0.000 0.784 21 E CB 2.032 31.707 29.700 -0.041 0.000 1.292 21 E HN 0.402 nan 8.360 nan 0.000 0.447 22 K N 0.585 120.942 120.400 -0.072 0.000 2.430 22 K HA 0.055 4.376 4.320 0.001 0.000 0.280 22 K C 0.625 177.178 176.600 -0.078 0.000 1.063 22 K CA 1.262 57.508 56.287 -0.068 0.000 1.071 22 K CB -0.428 32.069 32.500 -0.005 0.000 0.899 22 K HN 0.772 nan 8.250 nan 0.000 0.473 23 G N 3.303 112.031 108.800 -0.119 0.000 2.159 23 G HA2 -0.297 3.664 3.960 0.001 0.000 0.256 23 G HA3 -0.297 3.664 3.960 0.001 0.000 0.256 23 G C -0.248 174.623 174.900 -0.048 0.000 0.977 23 G CA 0.478 45.527 45.100 -0.084 0.000 0.652 23 G HN 0.848 nan 8.290 nan 0.000 0.531 24 H N -1.203 117.713 119.070 -0.255 0.000 3.277 24 H HA 0.478 5.035 4.556 0.001 0.000 0.329 24 H C -1.415 173.722 175.328 -0.319 0.000 1.034 24 H CA -0.506 55.403 56.048 -0.232 0.000 1.530 24 H CB 1.591 31.261 29.762 -0.153 0.000 1.837 24 H HN 0.160 nan 8.280 nan 0.000 0.493 25 V N 6.962 126.668 119.914 -0.348 0.000 2.604 25 V HA 0.457 4.578 4.120 0.001 0.000 0.305 25 V C -0.090 175.797 176.094 -0.346 0.000 1.043 25 V CA -0.613 61.423 62.300 -0.441 0.000 0.888 25 V CB 2.170 33.718 31.823 -0.459 0.000 0.995 25 V HN 0.570 nan 8.190 nan 0.000 0.429 26 I N 4.840 125.230 120.570 -0.299 0.000 2.499 26 I HA 0.704 4.875 4.170 0.001 0.000 0.288 26 I C -0.554 175.485 176.117 -0.131 0.000 1.048 26 I CA -0.870 60.303 61.300 -0.211 0.000 1.062 26 I CB 2.093 39.969 38.000 -0.207 0.000 1.238 26 I HN 0.542 nan 8.210 nan 0.000 0.426 27 V N 1.702 121.535 119.914 -0.134 0.000 3.141 27 V HA 0.809 4.929 4.120 0.001 0.000 0.312 27 V C -0.710 175.375 176.094 -0.015 0.000 1.157 27 V CA -0.377 61.886 62.300 -0.062 0.000 1.041 27 V CB 2.125 33.809 31.823 -0.232 0.000 1.071 27 V HN 0.751 nan 8.190 nan 0.000 0.441 28 T N 0.522 115.121 114.554 0.075 0.000 2.903 28 T HA 0.768 5.119 4.350 0.001 0.000 0.299 28 T C -0.765 174.011 174.700 0.128 0.000 1.093 28 T CA 0.322 62.465 62.100 0.073 0.000 1.002 28 T CB 1.860 70.763 68.868 0.059 0.000 1.127 28 T HN 1.442 nan 8.240 nan 0.000 0.488 29 T N 1.560 116.183 114.554 0.115 0.000 2.739 29 T HA 0.556 4.907 4.350 0.001 0.000 0.303 29 T C -2.042 172.741 174.700 0.138 0.000 1.389 29 T CA -0.664 61.524 62.100 0.147 0.000 1.001 29 T CB 1.573 70.563 68.868 0.203 0.000 1.436 29 T HN 0.579 nan 8.240 nan 0.000 0.500 30 E N 1.447 121.734 120.200 0.145 0.000 2.187 30 E HA 0.463 4.814 4.350 0.001 0.000 0.268 30 E C -0.675 176.011 176.600 0.143 0.000 0.896 30 E CA -0.665 55.809 56.400 0.122 0.000 0.766 30 E CB 1.951 31.702 29.700 0.085 0.000 1.142 30 E HN 0.417 nan 8.360 nan 0.000 0.408 31 V N 3.053 123.043 119.914 0.127 0.000 2.439 31 V HA 0.113 4.234 4.120 0.001 0.000 0.271 31 V C 0.656 176.763 176.094 0.022 0.000 1.040 31 V CA -0.325 62.020 62.300 0.076 0.000 1.002 31 V CB 0.469 32.346 31.823 0.091 0.000 1.000 31 V HN 0.512 nan 8.190 nan 0.000 0.477 32 V N 1.754 121.650 119.914 -0.031 0.000 3.096 32 V HA 0.551 4.672 4.120 0.001 0.000 0.319 32 V C 0.964 177.029 176.094 -0.048 0.000 1.103 32 V CA -0.490 61.799 62.300 -0.019 0.000 1.016 32 V CB 1.798 33.621 31.823 -0.000 0.000 1.090 32 V HN 0.630 nan 8.190 nan 0.000 0.449 33 D N 0.695 121.083 120.400 -0.020 0.000 2.218 33 D HA -0.221 4.420 4.640 0.001 0.000 0.204 33 D C 1.854 178.136 176.300 -0.029 0.000 0.976 33 D CA 1.964 55.954 54.000 -0.017 0.000 0.853 33 D CB 0.024 40.823 40.800 -0.002 0.000 0.939 33 D HN 0.847 nan 8.370 nan 0.000 0.481 34 K N -0.111 120.269 120.400 -0.033 0.000 2.360 34 K HA -0.096 4.225 4.320 0.001 0.000 0.201 34 K C 1.617 178.192 176.600 -0.043 0.000 1.046 34 K CA 1.584 57.856 56.287 -0.025 0.000 0.945 34 K CB -0.158 32.340 32.500 -0.003 0.000 0.750 34 K HN 0.133 nan 8.250 nan 0.000 0.464 35 S N 0.224 115.849 115.700 -0.124 0.000 2.548 35 S HA 0.158 4.629 4.470 0.001 0.000 0.215 35 S C 0.592 175.196 174.600 0.008 0.000 0.976 35 S CA -0.675 57.432 58.200 -0.155 0.000 0.908 35 S CB -0.235 62.476 63.200 -0.815 0.000 0.781 35 S HN 0.208 nan 8.310 nan 0.000 0.519 36 L N 3.823 125.038 121.223 -0.014 0.000 2.367 36 L HA 0.333 4.674 4.340 0.001 0.000 0.275 36 L C 0.464 177.333 176.870 -0.001 0.000 1.129 36 L CA -0.739 54.115 54.840 0.023 0.000 0.839 36 L CB 0.245 42.313 42.059 0.014 0.000 1.133 36 L HN 0.382 nan 8.230 nan 0.000 0.453 37 N N 1.584 120.283 118.700 -0.002 0.000 2.366 37 N HA -0.034 4.707 4.740 0.001 0.000 0.277 37 N C 0.551 176.005 175.510 -0.095 0.000 1.275 37 N CA -0.187 52.780 53.050 -0.138 0.000 0.964 37 N CB 0.214 38.606 38.487 -0.158 0.000 1.167 37 N HN 0.296 nan 8.380 nan 0.000 0.568 38 Y N -1.536 118.563 120.300 -0.335 0.000 2.574 38 Y HA -0.032 4.519 4.550 0.001 0.000 0.294 38 Y C 0.806 176.541 175.900 -0.274 0.000 1.142 38 Y CA 0.392 58.304 58.100 -0.314 0.000 1.314 38 Y CB -0.775 37.477 38.460 -0.346 0.000 0.991 38 Y HN 0.471 nan 8.280 nan 0.000 0.555 39 Y N -0.901 119.339 120.300 -0.099 0.000 2.466 39 Y HA 0.355 4.906 4.550 0.001 0.000 0.272 39 Y C 2.043 177.489 175.900 -0.756 0.000 1.169 39 Y CA -0.290 57.569 58.100 -0.401 0.000 1.285 39 Y CB -0.320 37.877 38.460 -0.439 0.000 1.078 39 Y HN 0.129 nan 8.280 nan 0.000 0.523 40 G N -0.446 108.170 108.800 -0.307 0.000 2.136 40 G HA2 -0.269 3.692 3.960 0.001 0.000 0.242 40 G HA3 -0.269 3.692 3.960 0.001 0.000 0.242 40 G C -0.362 174.458 174.900 -0.134 0.000 0.989 40 G CA -0.239 44.718 45.100 -0.238 0.000 0.682 40 G HN 0.118 nan 8.290 nan 0.000 0.522 41 F N 0.621 120.643 119.950 0.120 0.000 2.492 41 F HA 0.800 5.327 4.527 0.001 0.000 0.327 41 F C 0.725 176.578 175.800 0.088 0.000 1.079 41 F CA -1.647 56.416 58.000 0.105 0.000 0.967 41 F CB 1.488 40.561 39.000 0.123 0.000 1.169 41 F HN 0.338 nan 8.300 nan 0.000 0.472 42 A N 1.646 124.638 122.820 0.288 0.000 2.545 42 A HA 0.186 4.506 4.320 0.001 0.000 0.253 42 A C -0.003 177.719 177.584 0.230 0.000 1.074 42 A CA -0.147 52.005 52.037 0.191 0.000 0.760 42 A CB -1.259 17.882 19.000 0.235 0.000 1.005 42 A HN 0.911 nan 8.150 nan 0.000 0.506 43 H N 0.689 119.843 119.070 0.141 0.000 2.771 43 H HA 0.435 4.991 4.556 0.001 0.000 0.364 43 H C 1.307 176.714 175.328 0.131 0.000 1.133 43 H CA -0.072 56.036 56.048 0.101 0.000 1.423 43 H CB 0.694 30.477 29.762 0.035 0.000 1.425 43 H HN 0.453 nan 8.280 nan 0.000 0.606 44 G N 1.756 110.559 108.800 0.004 0.000 2.469 44 G HA2 -0.293 3.668 3.960 0.001 0.000 0.220 44 G HA3 -0.293 3.668 3.960 0.001 0.000 0.220 44 G C 1.644 176.624 174.900 0.134 0.000 1.136 44 G CA 0.508 45.529 45.100 -0.132 0.000 0.759 44 G HN 0.849 nan 8.290 nan 0.000 0.562 45 G N -0.503 108.358 108.800 0.100 0.000 2.448 45 G HA2 -0.160 3.800 3.960 0.001 0.000 0.218 45 G HA3 -0.160 3.800 3.960 0.001 0.000 0.218 45 G C 1.557 176.463 174.900 0.011 0.000 1.135 45 G CA 1.018 46.204 45.100 0.143 0.000 0.784 45 G HN 0.471 nan 8.290 nan 0.000 0.543 46 Y N 1.296 121.194 120.300 -0.669 0.000 2.133 46 Y HA -0.022 4.529 4.550 0.001 0.000 0.287 46 Y C 2.509 178.394 175.900 -0.026 0.000 1.134 46 Y CA 1.278 59.180 58.100 -0.330 0.000 1.133 46 Y CB -0.234 37.956 38.460 -0.449 0.000 0.987 46 Y HN 0.160 nan 8.280 nan 0.000 0.502 47 I N -0.618 119.920 120.570 -0.053 0.000 2.163 47 I HA -0.312 3.859 4.170 0.001 0.000 0.243 47 I C 2.305 178.456 176.117 0.056 0.000 1.085 47 I CA 1.823 63.113 61.300 -0.017 0.000 1.347 47 I CB -0.637 37.523 38.000 0.266 0.000 1.044 47 I HN 0.282 nan 8.210 nan 0.000 0.408 48 F N 1.674 121.678 119.950 0.090 0.000 2.126 48 F HA -0.281 4.246 4.527 0.001 0.000 0.299 48 F C 2.567 178.421 175.800 0.090 0.000 1.096 48 F CA 2.158 60.241 58.000 0.139 0.000 1.255 48 F CB -0.442 38.670 39.000 0.186 0.000 0.997 48 F HN -0.050 nan 8.300 nan 0.000 0.479 49 T N 1.477 116.157 114.554 0.210 0.000 2.746 49 T HA -0.173 4.178 4.350 0.001 0.000 0.267 49 T C 2.107 176.752 174.700 -0.092 0.000 1.039 49 T CA 1.649 63.810 62.100 0.101 0.000 1.142 49 T CB -0.525 68.439 68.868 0.160 0.000 0.866 49 T HN 0.238 nan 8.240 nan 0.000 0.444 50 L N 0.478 121.584 121.223 -0.194 0.000 2.043 50 L HA -0.175 4.166 4.340 0.001 0.000 0.212 50 L C 2.853 179.528 176.870 -0.326 0.000 1.075 50 L CA 1.112 55.799 54.840 -0.256 0.000 0.752 50 L CB -0.759 41.111 42.059 -0.316 0.000 0.891 50 L HN 0.392 nan 8.230 nan 0.000 0.432 51 C N -0.716 118.372 119.300 -0.352 0.000 2.440 51 C HA -0.139 4.321 4.460 0.001 0.000 0.278 51 C C 2.516 176.917 174.990 -0.981 0.000 1.295 51 C CA 0.722 59.434 59.018 -0.510 0.000 1.738 51 C CB -0.687 26.882 27.740 -0.285 0.000 1.987 51 C HN 0.566 nan 8.230 nan 0.000 0.492 52 D N 0.269 120.129 120.400 -0.900 0.000 2.117 52 D HA -0.125 4.516 4.640 0.001 0.000 0.198 52 D C 2.272 178.279 176.300 -0.488 0.000 0.982 52 D CA 1.313 54.772 54.000 -0.901 0.000 0.828 52 D CB -0.207 40.414 40.800 -0.300 0.000 0.967 52 D HN 0.535 nan 8.370 nan 0.000 0.464 53 Q N -0.099 119.527 119.800 -0.289 0.000 2.050 53 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 53 Q C 2.457 178.290 176.000 -0.278 0.000 0.980 53 Q CA 0.949 56.655 55.803 -0.161 0.000 0.840 53 Q CB -0.081 28.619 28.738 -0.063 0.000 0.898 53 Q HN 0.389 nan 8.270 nan 0.000 0.424 54 I N 0.270 120.594 120.570 -0.410 0.000 2.493 54 I HA -0.235 3.935 4.170 0.001 0.000 0.254 54 I C 1.760 177.669 176.117 -0.348 0.000 1.160 54 I CA 0.726 61.789 61.300 -0.395 0.000 1.445 54 I CB 0.128 37.883 38.000 -0.409 0.000 1.086 54 I HN 0.123 nan 8.210 nan 0.000 0.433 55 S N 0.443 115.863 115.700 -0.467 0.000 2.383 55 S HA -0.096 4.375 4.470 0.001 0.000 0.227 55 S C 1.958 176.438 174.600 -0.200 0.000 1.026 55 S CA 1.158 59.126 58.200 -0.386 0.000 0.981 55 S CB -0.561 62.260 63.200 -0.631 0.000 0.818 55 S HN 0.686 nan 8.310 nan 0.000 0.472 56 G N 1.871 110.572 108.800 -0.166 0.000 2.421 56 G HA2 -0.150 3.811 3.960 0.001 0.000 0.216 56 G HA3 -0.150 3.811 3.960 0.001 0.000 0.216 56 G C 1.330 176.222 174.900 -0.012 0.000 1.171 56 G CA 0.621 45.697 45.100 -0.040 0.000 0.775 56 G HN 0.430 nan 8.290 nan 0.000 0.543 57 L N 0.163 121.360 121.223 -0.042 0.000 2.042 57 L HA -0.107 4.234 4.340 0.001 0.000 0.210 57 L C 3.006 179.816 176.870 -0.100 0.000 1.076 57 L CA 0.535 55.383 54.840 0.014 0.000 0.749 57 L CB -0.478 41.579 42.059 -0.002 0.000 0.893 57 L HN 0.101 nan 8.230 nan 0.000 0.432 58 V N -0.951 118.858 119.914 -0.175 0.000 2.343 58 V HA -0.261 3.860 4.120 0.001 0.000 0.247 58 V C 2.555 178.591 176.094 -0.097 0.000 1.051 58 V CA 1.953 64.133 62.300 -0.200 0.000 1.036 58 V CB -0.280 31.442 31.823 -0.169 0.000 0.654 58 V HN 0.391 nan 8.190 nan 0.000 0.451 59 S N 0.127 115.808 115.700 -0.032 0.000 2.359 59 S HA -0.163 4.307 4.470 0.001 0.000 0.224 59 S C 1.885 176.542 174.600 0.094 0.000 1.035 59 S CA 1.820 60.046 58.200 0.043 0.000 1.018 59 S CB -0.389 62.848 63.200 0.062 0.000 0.876 59 S HN 0.517 nan 8.310 nan 0.000 0.448 60 I N 2.118 122.744 120.570 0.093 0.000 2.264 60 I HA -0.200 3.971 4.170 0.001 0.000 0.248 60 I C 2.672 178.880 176.117 0.151 0.000 1.111 60 I CA 1.371 62.753 61.300 0.138 0.000 1.382 60 I CB -0.519 37.591 38.000 0.183 0.000 1.060 60 I HN 0.381 nan 8.210 nan 0.000 0.418 61 S N -0.041 115.711 115.700 0.086 0.000 2.442 61 S HA -0.181 4.289 4.470 0.001 0.000 0.236 61 S C 1.981 176.595 174.600 0.024 0.000 1.007 61 S CA 1.510 59.715 58.200 0.008 0.000 0.965 61 S CB -0.984 61.915 63.200 -0.502 0.000 0.773 61 S HN 0.607 nan 8.310 nan 0.000 0.504 62 T N -3.070 111.517 114.554 0.054 0.000 3.100 62 T HA 0.472 4.823 4.350 0.001 0.000 0.253 62 T C 1.495 176.284 174.700 0.149 0.000 1.118 62 T CA 0.739 62.909 62.100 0.117 0.000 1.058 62 T CB -0.167 68.797 68.868 0.159 0.000 0.953 62 T HN 1.282 nan 8.240 nan 0.000 0.515 63 G N 0.306 109.119 108.800 0.020 0.000 2.154 63 G HA2 -0.045 3.916 3.960 0.001 0.000 0.186 63 G HA3 -0.045 3.916 3.960 0.001 0.000 0.186 63 G C -0.266 174.221 174.900 -0.689 0.000 1.000 63 G CA -0.489 44.415 45.100 -0.327 0.000 0.664 63 G HN 0.515 nan 8.290 nan 0.000 0.513 64 F N 0.791 120.751 119.950 0.017 0.000 2.588 64 F HA 0.525 5.053 4.527 0.001 0.000 0.310 64 F C -0.177 175.639 175.800 0.027 0.000 1.082 64 F CA -1.169 56.838 58.000 0.011 0.000 0.929 64 F CB 1.584 40.575 39.000 -0.015 0.000 1.254 64 F HN -0.150 nan 8.300 nan 0.000 0.455 65 D N 1.733 122.259 120.400 0.209 0.000 2.302 65 D HA 0.617 5.258 4.640 0.001 0.000 0.248 65 D C -0.540 175.859 176.300 0.166 0.000 1.094 65 D CA 0.323 54.417 54.000 0.157 0.000 0.897 65 D CB 1.828 42.703 40.800 0.124 0.000 1.200 65 D HN 0.674 nan 8.370 nan 0.000 0.429 66 A N 1.067 123.973 122.820 0.143 0.000 2.606 66 A HA 0.586 4.907 4.320 0.001 0.000 0.293 66 A C -0.787 176.892 177.584 0.158 0.000 1.082 66 A CA -0.756 51.368 52.037 0.145 0.000 0.685 66 A CB 1.376 20.444 19.000 0.113 0.000 1.284 66 A HN 0.324 nan 8.150 nan 0.000 0.408 67 V N -1.174 118.859 119.914 0.198 0.000 2.769 67 V HA 0.811 4.932 4.120 0.001 0.000 0.312 67 V C 0.075 176.284 176.094 0.192 0.000 1.058 67 V CA -0.563 61.844 62.300 0.177 0.000 0.952 67 V CB 1.280 33.198 31.823 0.158 0.000 1.019 67 V HN 0.870 nan 8.190 nan 0.000 0.445 68 T N 4.252 118.914 114.554 0.181 0.000 2.834 68 T HA 0.265 4.616 4.350 0.001 0.000 0.298 68 T C 0.627 175.424 174.700 0.162 0.000 0.966 68 T CA 0.373 62.600 62.100 0.212 0.000 1.141 68 T CB 1.112 70.149 68.868 0.282 0.000 0.905 68 T HN 0.806 nan 8.240 nan 0.000 0.535 69 L N 2.093 123.408 121.223 0.154 0.000 2.286 69 L HA 0.396 4.737 4.340 0.001 0.000 0.203 69 L C 0.506 177.410 176.870 0.057 0.000 1.068 69 L CA 1.200 56.097 54.840 0.095 0.000 0.811 69 L CB 0.162 42.304 42.059 0.139 0.000 0.989 69 L HN 0.514 nan 8.230 nan 0.000 0.467 70 Q N -0.434 119.400 119.800 0.056 0.000 2.426 70 Q HA 0.415 4.756 4.340 0.001 0.000 0.278 70 Q C -1.844 174.108 176.000 -0.081 0.000 1.007 70 Q CA -0.259 55.542 55.803 -0.002 0.000 0.850 70 Q CB 2.152 30.884 28.738 -0.010 0.000 1.427 70 Q HN 0.104 nan 8.270 nan 0.000 0.391 71 S N 0.981 116.591 115.700 -0.150 0.000 2.536 71 S HA 0.790 5.260 4.470 0.001 0.000 0.271 71 S C -1.633 172.827 174.600 -0.234 0.000 1.134 71 S CA -0.220 57.741 58.200 -0.398 0.000 0.897 71 S CB 1.600 64.328 63.200 -0.788 0.000 1.094 71 S HN 0.471 nan 8.310 nan 0.000 0.473 72 S N 2.963 118.507 115.700 -0.260 0.000 2.500 72 S HA 0.732 5.203 4.470 0.001 0.000 0.301 72 S C -1.093 173.415 174.600 -0.153 0.000 1.092 72 S CA -0.606 57.508 58.200 -0.143 0.000 1.030 72 S CB 1.360 64.498 63.200 -0.104 0.000 1.031 72 S HN 0.729 nan 8.310 nan 0.000 0.483 73 I N 2.525 123.027 120.570 -0.113 0.000 2.619 73 I HA 0.505 4.676 4.170 0.001 0.000 0.292 73 I C -1.724 174.231 176.117 -0.269 0.000 1.100 73 I CA -0.664 60.518 61.300 -0.196 0.000 1.043 73 I CB 1.882 39.770 38.000 -0.187 0.000 1.239 73 I HN 0.538 nan 8.210 nan 0.000 0.420 74 N N 5.245 123.771 118.700 -0.291 0.000 2.372 74 N HA 0.428 5.169 4.740 0.001 0.000 0.291 74 N C -1.852 173.468 175.510 -0.317 0.000 1.024 74 N CA -0.317 52.602 53.050 -0.218 0.000 0.873 74 N CB 1.185 39.615 38.487 -0.094 0.000 1.206 74 N HN 0.349 nan 8.380 nan 0.000 0.486 75 Y N 2.398 122.710 120.300 0.020 0.000 2.454 75 Y HA 0.263 4.813 4.550 0.001 0.000 0.345 75 Y C 0.978 176.870 175.900 -0.015 0.000 0.970 75 Y CA -0.489 57.617 58.100 0.010 0.000 1.204 75 Y CB 0.543 39.013 38.460 0.017 0.000 1.122 75 Y HN 0.474 nan 8.280 nan 0.000 0.514 76 L N 1.868 123.140 121.223 0.082 0.000 2.221 76 L HA 0.188 4.528 4.340 0.001 0.000 0.202 76 L C 0.715 177.593 176.870 0.013 0.000 1.074 76 L CA 0.667 55.526 54.840 0.032 0.000 0.795 76 L CB 0.266 42.330 42.059 0.008 0.000 0.960 76 L HN 0.355 nan 8.230 nan 0.000 0.458 77 K N -0.363 120.046 120.400 0.014 0.000 2.523 77 K HA 0.347 4.668 4.320 0.001 0.000 0.257 77 K C -0.947 175.624 176.600 -0.049 0.000 0.932 77 K CA -0.478 55.791 56.287 -0.030 0.000 0.812 77 K CB 2.247 34.740 32.500 -0.012 0.000 1.326 77 K HN -0.205 nan 8.250 nan 0.000 0.433 78 S N 0.744 116.342 115.700 -0.171 0.000 2.576 78 S HA 0.266 4.737 4.470 0.001 0.000 0.276 78 S C 0.084 174.671 174.600 -0.021 0.000 1.339 78 S CA -0.426 57.638 58.200 -0.226 0.000 1.039 78 S CB 1.145 63.876 63.200 -0.781 0.000 0.902 78 S HN 0.671 nan 8.310 nan 0.000 0.516 79 G N 2.128 110.976 108.800 0.080 0.000 2.353 79 G HA2 0.463 4.424 3.960 0.001 0.000 0.284 79 G HA3 0.463 4.424 3.960 0.001 0.000 0.284 79 G C -0.588 174.427 174.900 0.191 0.000 1.172 79 G CA -0.580 44.606 45.100 0.144 0.000 0.854 79 G HN 0.545 nan 8.290 nan 0.000 0.485 80 K N 0.944 121.442 120.400 0.164 0.000 2.295 80 K HA 0.402 4.723 4.320 0.001 0.000 0.239 80 K C -0.483 176.188 176.600 0.118 0.000 0.991 80 K CA -1.070 55.322 56.287 0.176 0.000 0.845 80 K CB 2.173 34.773 32.500 0.168 0.000 1.197 80 K HN 0.343 nan 8.250 nan 0.000 0.441 81 L N 1.663 122.944 121.223 0.096 0.000 2.601 81 L HA 0.022 4.363 4.340 0.001 0.000 0.277 81 L C 1.024 177.930 176.870 0.061 0.000 1.219 81 L CA 2.150 57.027 54.840 0.062 0.000 0.915 81 L CB -0.501 41.586 42.059 0.046 0.000 1.160 81 L HN 0.950 nan 8.230 nan 0.000 0.494 82 G N 2.514 111.348 108.800 0.056 0.000 2.217 82 G HA2 -0.254 3.707 3.960 0.001 0.000 0.246 82 G HA3 -0.254 3.707 3.960 0.001 0.000 0.246 82 G C 0.242 175.180 174.900 0.062 0.000 0.990 82 G CA 0.130 45.263 45.100 0.054 0.000 0.627 82 G HN 0.680 nan 8.290 nan 0.000 0.522 83 D N 1.397 121.842 120.400 0.075 0.000 2.472 83 D HA 0.426 5.067 4.640 0.001 0.000 0.237 83 D C 0.600 176.950 176.300 0.083 0.000 1.141 83 D CA 0.916 54.964 54.000 0.079 0.000 0.875 83 D CB 0.782 41.638 40.800 0.093 0.000 1.192 83 D HN 0.116 nan 8.370 nan 0.000 0.450 84 T N 2.755 117.352 114.554 0.071 0.000 2.744 84 T HA 0.412 4.763 4.350 0.001 0.000 0.291 84 T C 0.218 174.960 174.700 0.071 0.000 0.957 84 T CA -0.584 61.559 62.100 0.072 0.000 1.002 84 T CB 0.384 69.285 68.868 0.055 0.000 0.919 84 T HN 0.065 nan 8.240 nan 0.000 0.468 85 L N 3.939 125.211 121.223 0.081 0.000 2.295 85 L HA 0.575 4.916 4.340 0.001 0.000 0.285 85 L C -0.526 176.367 176.870 0.039 0.000 1.035 85 L CA -1.096 53.783 54.840 0.064 0.000 0.806 85 L CB 1.380 43.488 42.059 0.081 0.000 1.214 85 L HN 0.374 nan 8.230 nan 0.000 0.426 86 L N 4.759 125.994 121.223 0.019 0.000 2.287 86 L HA 0.535 4.875 4.340 0.001 0.000 0.287 86 L C -0.717 176.137 176.870 -0.027 0.000 1.022 86 L CA 0.025 54.864 54.840 -0.001 0.000 0.814 86 L CB 1.221 43.282 42.059 0.002 0.000 1.217 86 L HN 0.365 nan 8.230 nan 0.000 0.420 87 I N 5.005 125.539 120.570 -0.060 0.000 2.355 87 I HA 0.378 4.549 4.170 0.001 0.000 0.288 87 I C -0.520 175.528 176.117 -0.115 0.000 0.999 87 I CA -0.178 61.062 61.300 -0.101 0.000 1.163 87 I CB 1.428 39.332 38.000 -0.159 0.000 1.316 87 I HN 0.482 nan 8.210 nan 0.000 0.454 88 D N 5.550 125.901 120.400 -0.082 0.000 2.408 88 D HA 0.497 5.138 4.640 0.001 0.000 0.243 88 D C -0.499 175.772 176.300 -0.048 0.000 1.075 88 D CA -0.384 53.587 54.000 -0.049 0.000 0.832 88 D CB 2.119 42.932 40.800 0.022 0.000 1.162 88 D HN 0.670 nan 8.370 nan 0.000 0.515 89 G N 3.096 111.861 108.800 -0.057 0.000 2.487 89 G HA2 0.494 4.455 3.960 0.001 0.000 0.314 89 G HA3 0.494 4.455 3.960 0.001 0.000 0.314 89 G C -0.646 174.261 174.900 0.013 0.000 1.267 89 G CA -0.757 44.299 45.100 -0.074 0.000 0.937 89 G HN 0.466 nan 8.290 nan 0.000 0.481 90 R N 1.864 122.351 120.500 -0.021 0.000 2.513 90 R HA 0.433 4.774 4.340 0.001 0.000 0.301 90 R C -0.684 175.580 176.300 -0.060 0.000 0.968 90 R CA -0.626 55.442 56.100 -0.054 0.000 0.872 90 R CB 1.445 31.657 30.300 -0.146 0.000 1.177 90 R HN 0.547 nan 8.270 nan 0.000 0.444 91 C N 6.051 125.314 119.300 -0.062 0.000 2.624 91 C HA 0.192 4.652 4.460 0.001 0.000 0.397 91 C C 1.686 176.654 174.990 -0.037 0.000 1.331 91 C CA -0.327 58.665 59.018 -0.044 0.000 1.716 91 C CB -0.557 27.152 27.740 -0.052 0.000 2.452 91 C HN 0.740 nan 8.230 nan 0.000 0.586 92 V N 2.733 122.645 119.914 -0.002 0.000 3.660 92 V HA 0.321 4.442 4.120 0.001 0.000 0.276 92 V C 0.313 176.455 176.094 0.081 0.000 1.317 92 V CA 0.692 63.000 62.300 0.013 0.000 1.097 92 V CB -1.036 30.791 31.823 0.008 0.000 0.863 92 V HN 0.954 nan 8.190 nan 0.000 0.438 93 H N 0.305 119.350 119.070 -0.043 0.000 3.277 93 H HA 0.530 5.087 4.556 0.001 0.000 0.329 93 H C -1.683 173.611 175.328 -0.056 0.000 1.034 93 H CA -0.385 55.635 56.048 -0.046 0.000 1.530 93 H CB 1.313 31.050 29.762 -0.042 0.000 1.837 93 H HN 0.197 nan 8.280 nan 0.000 0.493 94 D N 3.698 123.834 120.400 -0.440 0.000 2.557 94 D HA 0.306 4.947 4.640 0.001 0.000 0.236 94 D C 0.375 176.359 176.300 -0.527 0.000 1.154 94 D CA 0.077 53.860 54.000 -0.362 0.000 0.985 94 D CB -0.020 40.672 40.800 -0.181 0.000 1.010 94 D HN 0.730 nan 8.370 nan 0.000 0.516 95 G N 1.265 109.659 108.800 -0.677 0.000 2.511 95 G HA2 0.147 4.107 3.960 0.001 0.000 0.316 95 G HA3 0.147 4.107 3.960 0.001 0.000 0.316 95 G C 0.905 175.577 174.900 -0.381 0.000 1.210 95 G CA -0.566 44.220 45.100 -0.524 0.000 0.969 95 G HN 0.311 nan 8.290 nan 0.000 0.492 96 R N -1.084 119.253 120.500 -0.271 0.000 2.073 96 R HA -0.065 4.275 4.340 0.001 0.000 0.234 96 R C 2.047 178.137 176.300 -0.350 0.000 1.134 96 R CA 2.060 57.984 56.100 -0.293 0.000 0.952 96 R CB -0.381 29.818 30.300 -0.168 0.000 0.850 96 R HN 0.532 nan 8.270 nan 0.000 0.433 97 T N -0.829 113.558 114.554 -0.279 0.000 2.990 97 T HA 0.042 4.393 4.350 0.001 0.000 0.249 97 T C 0.449 174.903 174.700 -0.410 0.000 1.039 97 T CA 0.693 62.562 62.100 -0.385 0.000 1.036 97 T CB 0.617 69.302 68.868 -0.305 0.000 0.994 97 T HN 0.437 nan 8.240 nan 0.000 0.489 98 T N 0.628 115.063 114.554 -0.198 0.000 2.900 98 T HA 0.685 5.036 4.350 0.001 0.000 0.295 98 T C -1.498 173.185 174.700 -0.029 0.000 1.044 98 T CA -1.036 61.018 62.100 -0.077 0.000 0.995 98 T CB 2.369 71.268 68.868 0.052 0.000 1.072 98 T HN -0.264 nan 8.240 nan 0.000 0.473 99 K N 2.015 122.415 120.400 -0.001 0.000 2.270 99 K HA 0.673 4.994 4.320 0.001 0.000 0.255 99 K C -1.086 175.568 176.600 0.090 0.000 0.936 99 K CA -0.826 55.468 56.287 0.011 0.000 0.809 99 K CB 2.453 34.937 32.500 -0.027 0.000 1.131 99 K HN 0.575 nan 8.250 nan 0.000 0.427 100 V N 2.362 122.350 119.914 0.123 0.000 2.459 100 V HA 0.412 4.533 4.120 0.001 0.000 0.295 100 V C -0.345 175.790 176.094 0.068 0.000 1.029 100 V CA -0.986 61.376 62.300 0.102 0.000 0.874 100 V CB 1.924 33.800 31.823 0.089 0.000 0.985 100 V HN 0.424 nan 8.190 nan 0.000 0.438 101 V N 3.191 123.149 119.914 0.074 0.000 2.444 101 V HA 0.411 4.532 4.120 0.001 0.000 0.294 101 V C -0.571 175.557 176.094 0.056 0.000 1.022 101 V CA -0.596 61.727 62.300 0.038 0.000 0.850 101 V CB 1.935 33.757 31.823 -0.003 0.000 0.992 101 V HN 0.914 nan 8.190 nan 0.000 0.426 102 D N 4.071 124.479 120.400 0.012 0.000 2.280 102 D HA 0.455 5.095 4.640 0.001 0.000 0.243 102 D C -0.664 175.629 176.300 -0.011 0.000 1.129 102 D CA 0.070 54.073 54.000 0.006 0.000 0.848 102 D CB 1.661 42.450 40.800 -0.018 0.000 1.107 102 D HN 0.261 nan 8.370 nan 0.000 0.471 103 V N 3.675 123.591 119.914 0.003 0.000 2.495 103 V HA 0.520 4.641 4.120 0.001 0.000 0.298 103 V C 0.228 176.301 176.094 -0.035 0.000 1.031 103 V CA -0.645 61.633 62.300 -0.037 0.000 0.871 103 V CB 2.003 33.788 31.823 -0.063 0.000 0.988 103 V HN 0.622 nan 8.190 nan 0.000 0.432 104 T N 3.691 118.219 114.554 -0.044 0.000 2.824 104 T HA 0.609 4.959 4.350 0.001 0.000 0.282 104 T C -0.575 174.101 174.700 -0.040 0.000 0.993 104 T CA -0.471 61.607 62.100 -0.036 0.000 0.967 104 T CB 1.769 70.623 68.868 -0.024 0.000 0.960 104 T HN 0.349 nan 8.240 nan 0.000 0.441 105 V N 3.908 123.802 119.914 -0.033 0.000 2.384 105 V HA 0.702 4.823 4.120 0.001 0.000 0.287 105 V C 0.408 176.500 176.094 -0.003 0.000 1.020 105 V CA -0.787 61.499 62.300 -0.023 0.000 0.850 105 V CB 1.326 33.139 31.823 -0.016 0.000 0.987 105 V HN 1.119 nan 8.190 nan 0.000 0.436 106 T N 1.049 115.605 114.554 0.003 0.000 2.907 106 T HA 0.644 4.994 4.350 0.001 0.000 0.292 106 T C -0.448 174.266 174.700 0.023 0.000 1.043 106 T CA -0.928 61.179 62.100 0.012 0.000 1.003 106 T CB 2.167 71.039 68.868 0.007 0.000 1.084 106 T HN 0.658 nan 8.240 nan 0.000 0.483 107 N N 0.787 119.504 118.700 0.028 0.000 2.491 107 N HA 0.240 4.981 4.740 0.001 0.000 0.279 107 N C 0.999 176.527 175.510 0.030 0.000 1.236 107 N CA -0.974 52.098 53.050 0.036 0.000 0.982 107 N CB 0.529 39.041 38.487 0.043 0.000 1.194 107 N HN 0.760 nan 8.380 nan 0.000 0.582 108 Q N -1.280 118.541 119.800 0.034 0.000 2.170 108 Q HA 0.060 4.401 4.340 0.001 0.000 0.203 108 Q C 0.946 176.960 176.000 0.024 0.000 0.976 108 Q CA 0.995 56.815 55.803 0.029 0.000 0.858 108 Q CB -0.172 28.585 28.738 0.032 0.000 0.907 108 Q HN 0.520 nan 8.270 nan 0.000 0.433 109 L N 0.513 121.750 121.223 0.025 0.000 2.610 109 L HA -0.009 4.331 4.340 0.001 0.000 0.232 109 L C 0.467 177.348 176.870 0.017 0.000 1.149 109 L CA 1.030 55.883 54.840 0.020 0.000 0.872 109 L CB -0.003 42.069 42.059 0.022 0.000 0.992 109 L HN 0.116 nan 8.230 nan 0.000 0.447 110 K N -0.701 119.710 120.400 0.017 0.000 3.281 110 K HA -0.229 4.092 4.320 0.001 0.000 0.295 110 K C 0.019 176.625 176.600 0.011 0.000 1.233 110 K CA 0.503 56.797 56.287 0.013 0.000 0.866 110 K CB -1.180 31.326 32.500 0.011 0.000 1.265 110 K HN 0.454 nan 8.250 nan 0.000 0.482 111 Q N 0.964 120.772 119.800 0.014 0.000 2.259 111 Q HA 0.171 4.511 4.340 0.001 0.000 0.249 111 Q C -0.316 175.690 176.000 0.011 0.000 0.914 111 Q CA -0.278 55.532 55.803 0.011 0.000 0.904 111 Q CB 1.005 29.751 28.738 0.014 0.000 1.213 111 Q HN 0.077 nan 8.270 nan 0.000 0.428 112 E N 1.779 121.983 120.200 0.006 0.000 2.217 112 E HA 0.003 4.354 4.350 0.001 0.000 0.279 112 E C 0.093 176.698 176.600 0.008 0.000 1.068 112 E CA -0.084 56.318 56.400 0.003 0.000 0.882 112 E CB 1.136 30.834 29.700 -0.004 0.000 1.039 112 E HN 0.441 nan 8.360 nan 0.000 0.418 113 V N 2.521 122.445 119.914 0.016 0.000 2.575 113 V HA 0.096 4.216 4.120 0.001 0.000 0.242 113 V C 0.497 176.614 176.094 0.038 0.000 1.045 113 V CA 1.285 63.605 62.300 0.034 0.000 1.065 113 V CB 0.275 32.130 31.823 0.052 0.000 0.717 113 V HN 0.705 nan 8.190 nan 0.000 0.467 114 A N -0.195 122.628 122.820 0.005 0.000 2.612 114 A HA 0.803 5.124 4.320 0.001 0.000 0.293 114 A C -1.257 176.288 177.584 -0.064 0.000 1.075 114 A CA -0.618 51.392 52.037 -0.045 0.000 0.680 114 A CB 2.077 21.042 19.000 -0.058 0.000 1.279 114 A HN 0.058 nan 8.150 nan 0.000 0.411 115 K N 0.032 120.373 120.400 -0.098 0.000 2.482 115 K HA 0.811 5.132 4.320 0.001 0.000 0.251 115 K C -0.942 175.605 176.600 -0.088 0.000 0.936 115 K CA 0.414 56.658 56.287 -0.072 0.000 0.791 115 K CB 1.966 34.432 32.500 -0.057 0.000 1.213 115 K HN 1.664 nan 8.250 nan 0.000 0.428 116 A N 1.950 124.747 122.820 -0.039 0.000 2.556 116 A HA 0.798 5.119 4.320 0.001 0.000 0.294 116 A C -1.277 176.327 177.584 0.032 0.000 1.091 116 A CA -0.709 51.316 52.037 -0.020 0.000 0.704 116 A CB 1.858 20.900 19.000 0.070 0.000 1.300 116 A HN 0.565 nan 8.150 nan 0.000 0.406 117 T N 1.171 115.703 114.554 -0.037 0.000 2.841 117 T HA 0.597 4.948 4.350 0.001 0.000 0.285 117 T C -1.268 173.383 174.700 -0.082 0.000 0.991 117 T CA 0.090 62.195 62.100 0.008 0.000 0.966 117 T CB 0.338 69.187 68.868 -0.033 0.000 0.962 117 T HN 0.353 nan 8.240 nan 0.000 0.438 118 F N 1.751 121.669 119.950 -0.054 0.000 2.458 118 F HA 0.443 4.970 4.527 0.001 0.000 0.336 118 F C 0.829 176.627 175.800 -0.005 0.000 1.114 118 F CA -0.745 57.233 58.000 -0.038 0.000 0.987 118 F CB 1.850 40.802 39.000 -0.080 0.000 1.130 118 F HN 0.351 nan 8.300 nan 0.000 0.458 119 T N 5.516 120.141 114.554 0.119 0.000 2.743 119 T HA 0.432 4.783 4.350 0.001 0.000 0.292 119 T C -0.090 174.706 174.700 0.160 0.000 0.972 119 T CA -0.658 61.510 62.100 0.113 0.000 0.967 119 T CB 0.480 69.389 68.868 0.067 0.000 0.926 119 T HN 0.216 nan 8.240 nan 0.000 0.459 120 M N 3.405 123.097 119.600 0.153 0.000 2.336 120 M HA 0.467 4.947 4.480 0.001 0.000 0.342 120 M C -0.701 175.698 176.300 0.166 0.000 1.128 120 M CA -1.216 54.181 55.300 0.163 0.000 1.016 120 M CB 1.151 33.820 32.600 0.115 0.000 1.665 120 M HN 0.549 nan 8.290 nan 0.000 0.445 121 F N 2.566 122.546 119.950 0.051 0.000 2.404 121 F HA 0.486 5.014 4.527 0.001 0.000 0.354 121 F C -0.323 175.496 175.800 0.032 0.000 1.122 121 F CA -0.717 57.303 58.000 0.033 0.000 1.080 121 F CB 0.883 39.905 39.000 0.036 0.000 1.131 121 F HN 0.285 nan 8.300 nan 0.000 0.471 122 V N 5.794 125.461 119.914 -0.411 0.000 2.521 122 V HA 0.061 4.182 4.120 0.001 0.000 0.286 122 V C 0.950 176.979 176.094 -0.108 0.000 1.034 122 V CA 0.896 63.062 62.300 -0.223 0.000 1.045 122 V CB 0.946 32.562 31.823 -0.346 0.000 0.974 122 V HN 0.966 nan 8.190 nan 0.000 0.480 123 T N 0.688 115.294 114.554 0.087 0.000 2.990 123 T HA 0.529 4.880 4.350 0.001 0.000 0.250 123 T C 0.654 175.428 174.700 0.122 0.000 1.041 123 T CA 0.407 62.593 62.100 0.144 0.000 1.010 123 T CB 0.624 69.598 68.868 0.176 0.000 1.003 123 T HN 1.240 nan 8.240 nan 0.000 0.499 124 G N 0.429 109.320 108.800 0.151 0.000 2.320 124 G HA2 0.383 4.344 3.960 0.001 0.000 0.297 124 G HA3 0.383 4.344 3.960 0.001 0.000 0.297 124 G C -1.979 173.057 174.900 0.228 0.000 1.344 124 G CA -1.254 43.948 45.100 0.169 0.000 0.851 124 G HN 0.242 nan 8.290 nan 0.000 0.567 125 K N 0.115 120.587 120.400 0.121 0.000 2.270 125 K HA 0.483 4.804 4.320 0.001 0.000 0.276 125 K C 0.762 177.307 176.600 -0.091 0.000 1.023 125 K CA -0.448 55.782 56.287 -0.096 0.000 0.955 125 K CB 1.085 33.497 32.500 -0.146 0.000 0.975 125 K HN 0.542 nan 8.250 nan 0.000 0.471 126 R N 0.000 120.397 120.500 -0.171 0.000 2.786 126 R HA 0.000 4.341 4.340 0.001 0.000 0.208 126 R CA 0.000 56.057 56.100 -0.071 0.000 0.921 126 R CB 0.000 30.265 30.300 -0.059 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535