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 2x9u_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPYE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.307 177.300 0.011 0.000 1.155 2 P CA 0.000 63.106 63.100 0.009 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 K N 3.078 123.487 120.400 0.014 0.000 6.402 3 K HA -0.102 4.218 4.320 -0.000 0.000 0.650 3 K C -0.000 176.612 176.600 0.020 0.000 1.670 3 K CA 0.267 56.565 56.287 0.018 0.000 1.619 3 K CB -0.384 32.124 32.500 0.014 0.000 1.825 3 K HN 0.545 nan 8.250 nan 0.000 0.338 4 M N 3.322 122.937 119.600 0.025 0.000 2.252 4 M HA -0.015 4.465 4.480 -0.000 0.000 0.321 4 M C 0.646 176.963 176.300 0.029 0.000 1.070 4 M CA 1.067 56.383 55.300 0.027 0.000 1.143 4 M CB 0.188 32.807 32.600 0.032 0.000 1.498 4 M HN 0.290 nan 8.290 nan 0.000 0.445 5 K N 0.849 121.266 120.400 0.027 0.000 2.156 5 K HA 0.334 4.654 4.320 -0.000 0.000 0.254 5 K C -0.074 176.547 176.600 0.035 0.000 0.950 5 K CA -0.603 55.698 56.287 0.023 0.000 0.849 5 K CB 1.579 34.085 32.500 0.010 0.000 1.100 5 K HN 0.687 nan 8.250 nan 0.000 0.434 6 T N -0.175 114.399 114.554 0.033 0.000 2.869 6 T HA 0.009 4.359 4.350 -0.000 0.000 0.295 6 T C 0.077 174.803 174.700 0.044 0.000 0.987 6 T CA -0.580 61.551 62.100 0.051 0.000 1.109 6 T CB 0.495 69.392 68.868 0.049 0.000 0.932 6 T HN 0.509 nan 8.240 nan 0.000 0.518 7 H N 3.454 122.527 119.070 0.004 0.000 3.017 7 H HA 0.174 4.730 4.556 -0.000 0.000 0.276 7 H C 0.593 175.922 175.328 0.003 0.000 1.062 7 H CA -0.109 55.940 56.048 0.002 0.000 1.486 7 H CB 0.925 30.686 29.762 -0.002 0.000 1.507 7 H HN 0.671 nan 8.280 nan 0.000 0.508 8 K N 3.038 123.288 120.400 -0.251 0.000 2.288 8 K HA 0.007 4.327 4.320 -0.000 0.000 0.201 8 K C 2.097 178.667 176.600 -0.049 0.000 1.048 8 K CA 0.867 57.089 56.287 -0.108 0.000 0.956 8 K CB -0.007 32.429 32.500 -0.108 0.000 0.746 8 K HN 0.786 nan 8.250 nan 0.000 0.461 9 G N -0.281 108.454 108.800 -0.109 0.000 2.534 9 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 9 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 9 G C 1.404 176.449 174.900 0.240 0.000 1.128 9 G CA 0.774 45.949 45.100 0.126 0.000 0.784 9 G HN 0.342 nan 8.290 nan 0.000 0.542 10 A N 0.934 123.979 122.820 0.374 0.000 1.844 10 A HA 0.174 4.494 4.320 -0.000 0.000 0.212 10 A C 2.127 179.768 177.584 0.096 0.000 1.221 10 A CA 1.728 53.871 52.037 0.176 0.000 0.607 10 A CB -0.453 18.632 19.000 0.141 0.000 0.878 10 A HN 0.276 nan 8.150 nan 0.000 0.451 11 K N 0.255 120.709 120.400 0.091 0.000 2.127 11 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 11 K C 1.624 178.249 176.600 0.041 0.000 1.047 11 K CA 1.913 58.232 56.287 0.053 0.000 0.927 11 K CB -0.177 32.349 32.500 0.044 0.000 0.716 11 K HN 0.427 nan 8.250 nan 0.000 0.450 12 K N -0.167 120.260 120.400 0.044 0.000 2.504 12 K HA -0.084 4.236 4.320 -0.000 0.000 0.195 12 K C 1.468 178.087 176.600 0.032 0.000 1.036 12 K CA 0.987 57.294 56.287 0.032 0.000 0.984 12 K CB 0.174 32.689 32.500 0.026 0.000 0.788 12 K HN 0.357 nan 8.250 nan 0.000 0.488 13 R N -1.312 119.211 120.500 0.038 0.000 2.539 13 R HA 0.219 4.559 4.340 -0.000 0.000 0.342 13 R C -0.063 176.253 176.300 0.027 0.000 0.941 13 R CA -0.245 55.874 56.100 0.031 0.000 1.146 13 R CB 0.572 30.891 30.300 0.032 0.000 1.541 13 R HN -0.097 nan 8.270 nan 0.000 0.525 14 V N 0.828 120.758 119.914 0.027 0.000 3.102 14 V HA 0.591 4.711 4.120 -0.000 0.000 0.312 14 V C -1.584 174.520 176.094 0.017 0.000 1.135 14 V CA -0.919 61.392 62.300 0.019 0.000 1.022 14 V CB 2.649 34.477 31.823 0.009 0.000 1.056 14 V HN 0.232 nan 8.190 nan 0.000 0.436 15 K N 3.499 123.906 120.400 0.012 0.000 2.513 15 K HA 0.527 4.847 4.320 -0.000 0.000 0.251 15 K C -1.448 175.148 176.600 -0.006 0.000 0.939 15 K CA -0.568 55.725 56.287 0.010 0.000 0.793 15 K CB 2.031 34.542 32.500 0.018 0.000 1.241 15 K HN 0.725 nan 8.250 nan 0.000 0.431 16 I N 4.301 124.863 120.570 -0.013 0.000 2.312 16 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 16 I C 0.424 176.522 176.117 -0.032 0.000 1.008 16 I CA -0.102 61.176 61.300 -0.037 0.000 1.226 16 I CB 1.162 39.134 38.000 -0.047 0.000 1.371 16 I HN 0.816 nan 8.210 nan 0.000 0.468 17 T N 3.819 118.342 114.554 -0.052 0.000 2.652 17 T HA 0.278 4.628 4.350 -0.000 0.000 0.319 17 T C 1.229 175.908 174.700 -0.035 0.000 1.029 17 T CA 0.171 62.248 62.100 -0.038 0.000 0.990 17 T CB 1.049 69.884 68.868 -0.056 0.000 1.098 17 T HN 0.718 nan 8.240 nan 0.000 0.520 18 A N 0.037 122.845 122.820 -0.020 0.000 2.016 18 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 18 A C 2.508 180.077 177.584 -0.026 0.000 1.162 18 A CA 1.062 53.091 52.037 -0.012 0.000 0.662 18 A CB -0.970 18.031 19.000 0.002 0.000 0.812 18 A HN 0.760 nan 8.150 nan 0.000 0.450 19 S N -1.162 114.510 115.700 -0.046 0.000 2.489 19 S HA 0.323 4.793 4.470 -0.000 0.000 0.228 19 S C 1.181 175.732 174.600 -0.083 0.000 0.995 19 S CA 0.776 58.941 58.200 -0.058 0.000 0.934 19 S CB -0.043 63.113 63.200 -0.073 0.000 0.771 19 S HN 1.657 nan 8.310 nan 0.000 0.522 20 G N 1.878 110.621 108.800 -0.096 0.000 2.467 20 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.242 20 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.242 20 G C -0.565 174.239 174.900 -0.160 0.000 1.127 20 G CA -0.598 44.437 45.100 -0.108 0.000 0.924 20 G HN 0.393 nan 8.290 nan 0.000 0.499 21 K N -0.108 120.170 120.400 -0.204 0.000 2.345 21 K HA 0.620 4.940 4.320 -0.000 0.000 0.255 21 K C 0.155 176.619 176.600 -0.227 0.000 0.934 21 K CA -0.974 55.117 56.287 -0.326 0.000 0.801 21 K CB 2.938 35.061 32.500 -0.628 0.000 1.137 21 K HN 0.057 nan 8.250 nan 0.000 0.424 22 V N 3.391 123.192 119.914 -0.188 0.000 2.530 22 V HA 0.196 4.316 4.120 -0.000 0.000 0.282 22 V C -0.209 175.856 176.094 -0.048 0.000 1.048 22 V CA -0.410 61.833 62.300 -0.095 0.000 0.997 22 V CB 1.364 33.146 31.823 -0.069 0.000 0.987 22 V HN 0.453 nan 8.190 nan 0.000 0.477 23 V N 4.276 124.190 119.914 0.000 0.000 2.709 23 V HA 0.946 5.066 4.120 -0.000 0.000 0.308 23 V C 0.027 176.152 176.094 0.052 0.000 1.062 23 V CA -0.113 62.224 62.300 0.062 0.000 0.901 23 V CB 1.858 33.729 31.823 0.080 0.000 1.003 23 V HN 1.084 nan 8.190 nan 0.000 0.425 24 A N 4.894 127.752 122.820 0.063 0.000 2.602 24 A HA 0.884 5.204 4.320 -0.000 0.000 0.290 24 A C -0.971 176.639 177.584 0.044 0.000 1.114 24 A CA -0.816 51.248 52.037 0.045 0.000 0.683 24 A CB 1.715 20.736 19.000 0.036 0.000 1.281 24 A HN 0.604 nan 8.150 nan 0.000 0.416 25 M N 1.697 121.318 119.600 0.034 0.000 2.228 25 M HA 0.207 4.687 4.480 -0.000 0.000 0.351 25 M C 0.394 176.711 176.300 0.029 0.000 1.233 25 M CA -0.048 55.270 55.300 0.030 0.000 1.129 25 M CB 0.176 32.791 32.600 0.027 0.000 1.604 25 M HN 0.536 nan 8.290 nan 0.000 0.457 26 K N 2.204 122.619 120.400 0.025 0.000 2.436 26 K HA 0.082 4.402 4.320 -0.000 0.000 0.275 26 K C 0.270 176.885 176.600 0.026 0.000 0.999 26 K CA 0.148 56.449 56.287 0.023 0.000 0.980 26 K CB 0.310 32.820 32.500 0.016 0.000 0.919 26 K HN 0.859 nan 8.250 nan 0.000 0.484 27 T N -1.778 112.792 114.554 0.026 0.000 2.934 27 T HA 0.570 4.920 4.350 -0.000 0.000 0.283 27 T C 0.783 175.505 174.700 0.036 0.000 1.005 27 T CA 0.065 62.184 62.100 0.031 0.000 1.041 27 T CB 1.536 70.421 68.868 0.029 0.000 1.042 27 T HN 0.675 nan 8.240 nan 0.000 0.505 28 G N 1.330 110.159 108.800 0.048 0.000 2.151 28 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.156 28 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.156 28 G C -0.040 174.900 174.900 0.067 0.000 1.017 28 G CA 0.070 45.205 45.100 0.058 0.000 0.686 28 G HN 1.259 nan 8.290 nan 0.000 0.503 29 K N -1.199 119.246 120.400 0.075 0.000 3.307 29 K HA 0.495 4.815 4.320 -0.000 0.000 0.188 29 K C 0.967 177.623 176.600 0.095 0.000 1.063 29 K CA -0.821 55.513 56.287 0.079 0.000 0.949 29 K CB 0.404 32.936 32.500 0.052 0.000 0.707 29 K HN -0.000 nan 8.250 nan 0.000 0.441 30 R N 1.118 121.696 120.500 0.130 0.000 2.308 30 R HA 0.067 4.407 4.340 -0.000 0.000 0.202 30 R C 0.277 176.701 176.300 0.206 0.000 0.898 30 R CA 1.088 57.256 56.100 0.112 0.000 1.046 30 R CB -0.100 30.224 30.300 0.040 0.000 1.026 30 R HN 0.758 nan 8.270 nan 0.000 0.512 31 H N -2.354 116.740 119.070 0.041 0.000 3.661 31 H HA 0.070 4.626 4.556 -0.000 0.000 0.279 31 H C 0.195 175.564 175.328 0.069 0.000 1.104 31 H CA -0.365 55.711 56.048 0.046 0.000 1.116 31 H CB -0.435 29.343 29.762 0.026 0.000 2.920 31 H HN -0.098 nan 8.280 nan 0.000 0.825 32 L N 1.136 122.361 121.223 0.004 0.000 2.168 32 L HA 0.160 4.500 4.340 -0.000 0.000 0.203 32 L C 0.690 177.631 176.870 0.120 0.000 1.078 32 L CA 0.584 55.405 54.840 -0.032 0.000 0.780 32 L CB -1.273 40.805 42.059 0.032 0.000 0.939 32 L HN 0.239 nan 8.230 nan 0.000 0.451 33 N N -0.472 118.300 118.700 0.120 0.000 1.989 33 N HA -0.168 4.572 4.740 -0.000 0.000 0.288 33 N C 0.482 176.170 175.510 0.296 0.000 1.216 33 N CA 1.295 54.432 53.050 0.145 0.000 0.822 33 N CB 0.101 38.657 38.487 0.114 0.000 1.049 33 N HN 0.525 nan 8.380 nan 0.000 0.479 34 W N 0.388 121.679 121.300 -0.015 0.000 4.464 34 W HA -0.181 4.479 4.660 0.000 0.000 0.151 34 W C -0.382 176.128 176.519 -0.015 0.000 3.454 34 W CA 0.026 57.361 57.345 -0.016 0.000 1.140 34 W CB -0.938 28.508 29.460 -0.023 0.000 2.091 34 W HN 0.510 nan 8.180 nan 0.000 0.370 35 Q N 2.809 121.941 119.800 -1.114 0.000 2.297 35 Q HA 0.295 4.635 4.340 -0.000 0.000 0.265 35 Q C -0.596 175.083 176.000 -0.535 0.000 0.904 35 Q CA 0.147 55.181 55.803 -1.282 0.000 0.969 35 Q CB -0.255 27.231 28.738 -2.087 0.000 1.115 35 Q HN 0.218 nan 8.270 nan 0.000 0.433 36 K N 0.394 120.625 120.400 -0.283 0.000 2.244 36 K HA 0.259 4.579 4.320 -0.000 0.000 0.260 36 K C -0.191 176.337 176.600 -0.120 0.000 0.951 36 K CA -0.502 55.697 56.287 -0.147 0.000 0.826 36 K CB 1.721 34.186 32.500 -0.059 0.000 1.108 36 K HN 0.213 nan 8.250 nan 0.000 0.433 37 S N 0.820 116.460 115.700 -0.100 0.000 2.580 37 S HA 0.052 4.522 4.470 -0.000 0.000 0.266 37 S C 1.363 175.932 174.600 -0.050 0.000 1.354 37 S CA -0.093 58.060 58.200 -0.077 0.000 1.008 37 S CB 1.073 64.233 63.200 -0.066 0.000 0.898 37 S HN 0.778 nan 8.310 nan 0.000 0.555 38 G N 1.040 109.815 108.800 -0.041 0.000 2.418 38 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 38 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 38 G C 1.261 176.148 174.900 -0.022 0.000 1.158 38 G CA 0.918 46.002 45.100 -0.026 0.000 0.771 38 G HN 0.842 nan 8.290 nan 0.000 0.545 39 K N 0.479 120.864 120.400 -0.025 0.000 2.074 39 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 39 K C 2.275 178.863 176.600 -0.019 0.000 1.048 39 K CA 1.740 58.014 56.287 -0.022 0.000 0.926 39 K CB -0.192 32.293 32.500 -0.025 0.000 0.713 39 K HN 0.471 nan 8.250 nan 0.000 0.444 40 E N 0.394 120.580 120.200 -0.023 0.000 1.998 40 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 40 E C 2.080 178.675 176.600 -0.007 0.000 1.003 40 E CA 1.413 57.803 56.400 -0.017 0.000 0.829 40 E CB -0.145 29.541 29.700 -0.023 0.000 0.777 40 E HN 0.251 nan 8.360 nan 0.000 0.460 41 I N 1.174 121.741 120.570 -0.006 0.000 2.185 41 I HA -0.328 3.842 4.170 -0.000 0.000 0.246 41 I C 2.538 178.657 176.117 0.004 0.000 1.088 41 I CA 1.551 62.854 61.300 0.005 0.000 1.347 41 I CB -1.217 36.787 38.000 0.007 0.000 1.041 41 I HN 0.207 nan 8.210 nan 0.000 0.415 42 R N 1.205 121.704 120.500 -0.002 0.000 2.070 42 R HA -0.160 4.180 4.340 -0.000 0.000 0.233 42 R C 1.856 178.154 176.300 -0.003 0.000 1.137 42 R CA 1.255 57.354 56.100 -0.002 0.000 0.945 42 R CB -0.175 30.121 30.300 -0.007 0.000 0.845 42 R HN 0.464 nan 8.270 nan 0.000 0.430 43 Q N 0.620 120.417 119.800 -0.006 0.000 2.541 43 Q HA -0.056 4.284 4.340 -0.000 0.000 0.216 43 Q C -0.499 175.499 176.000 -0.003 0.000 0.968 43 Q CA 0.588 56.387 55.803 -0.008 0.000 0.989 43 Q CB 0.191 28.922 28.738 -0.012 0.000 0.991 43 Q HN -0.056 nan 8.270 nan 0.000 0.549 44 K N 0.458 120.860 120.400 0.003 0.000 2.357 44 K HA 0.265 4.585 4.320 -0.000 0.000 0.251 44 K C 0.138 176.744 176.600 0.010 0.000 1.069 44 K CA -0.184 56.108 56.287 0.009 0.000 0.994 44 K CB 1.000 33.509 32.500 0.015 0.000 1.411 44 K HN 0.187 nan 8.250 nan 0.000 0.450 45 G N 1.440 110.245 108.800 0.007 0.000 2.667 45 G HA2 0.370 4.330 3.960 -0.000 0.000 0.209 45 G HA3 0.370 4.330 3.960 -0.000 0.000 0.209 45 G C -0.509 174.401 174.900 0.016 0.000 1.963 45 G CA -0.212 44.894 45.100 0.010 0.000 0.728 45 G HN 0.394 nan 8.290 nan 0.000 0.807 46 R N -0.784 119.726 120.500 0.016 0.000 2.855 46 R HA 0.614 4.954 4.340 -0.000 0.000 0.266 46 R C -1.220 175.097 176.300 0.030 0.000 1.034 46 R CA -0.706 55.414 56.100 0.034 0.000 0.944 46 R CB 2.438 32.768 30.300 0.050 0.000 1.219 46 R HN 0.639 nan 8.270 nan 0.000 0.474 47 K N -0.241 120.201 120.400 0.071 0.000 2.579 47 K HA 0.373 4.693 4.320 -0.000 0.000 0.284 47 K C -0.953 175.799 176.600 0.253 0.000 0.990 47 K CA -0.882 55.452 56.287 0.079 0.000 0.880 47 K CB 1.099 33.625 32.500 0.043 0.000 1.488 47 K HN 0.247 nan 8.250 nan 0.000 0.425 48 F N 0.318 120.267 119.950 -0.002 0.000 2.142 48 F HA 0.500 5.027 4.527 -0.000 0.000 0.199 48 F C 0.307 176.103 175.800 -0.006 0.000 0.732 48 F CA -0.461 57.537 58.000 -0.004 0.000 1.126 48 F CB 0.917 39.914 39.000 -0.005 0.000 2.153 48 F HN 0.352 nan 8.300 nan 0.000 0.646 49 V N 0.022 120.072 119.914 0.227 0.000 2.782 49 V HA 0.295 4.415 4.120 -0.000 0.000 0.249 49 V C -1.814 174.319 176.094 0.064 0.000 1.793 49 V CA -1.164 61.196 62.300 0.099 0.000 0.874 49 V CB 0.876 32.727 31.823 0.046 0.000 1.347 49 V HN 0.486 nan 8.190 nan 0.000 0.465 50 L N 3.262 124.514 121.223 0.048 0.000 2.388 50 L HA 1.036 5.376 4.340 -0.000 0.000 0.264 50 L C 0.878 177.751 176.870 0.006 0.000 0.998 50 L CA 0.995 55.850 54.840 0.024 0.000 0.817 50 L CB 1.731 43.817 42.059 0.045 0.000 1.338 50 L HN 2.588 nan 8.230 nan 0.000 0.414 51 A N 2.684 125.498 122.820 -0.009 0.000 2.617 51 A HA -0.357 3.963 4.320 -0.000 0.000 0.236 51 A C 1.672 179.245 177.584 -0.019 0.000 0.514 51 A CA 1.965 53.994 52.037 -0.013 0.000 1.126 51 A CB -1.819 17.178 19.000 -0.005 0.000 1.393 51 A HN 0.731 nan 8.150 nan 0.000 0.693 52 K N -0.063 120.328 120.400 -0.015 0.000 2.296 52 K HA 0.100 4.420 4.320 -0.000 0.000 0.200 52 K C -0.870 175.710 176.600 -0.032 0.000 1.048 52 K CA 1.210 57.484 56.287 -0.021 0.000 0.966 52 K CB -0.430 32.062 32.500 -0.013 0.000 0.754 52 K HN 0.701 nan 8.250 nan 0.000 0.466 53 P HA -0.021 nan 4.420 nan 0.000 0.231 53 P C 0.212 177.475 177.300 -0.061 0.000 1.168 53 P CA 0.979 64.049 63.100 -0.050 0.000 0.779 53 P CB 0.510 32.175 31.700 -0.058 0.000 0.844 54 E N 0.890 121.058 120.200 -0.054 0.000 2.060 54 E HA 0.020 4.370 4.350 -0.000 0.000 0.189 54 E C 2.356 178.923 176.600 -0.055 0.000 0.974 54 E CA 1.145 57.511 56.400 -0.057 0.000 0.808 54 E CB -1.020 28.652 29.700 -0.047 0.000 0.768 54 E HN 0.105 nan 8.360 nan 0.000 0.453 55 A N 1.123 123.914 122.820 -0.048 0.000 2.024 55 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 55 A C 2.112 179.658 177.584 -0.063 0.000 1.164 55 A CA 1.891 53.898 52.037 -0.050 0.000 0.643 55 A CB -0.394 18.579 19.000 -0.045 0.000 0.806 55 A HN 0.189 nan 8.150 nan 0.000 0.451 56 E N 0.193 120.354 120.200 -0.065 0.000 2.021 56 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 56 E C 2.138 178.695 176.600 -0.072 0.000 0.980 56 E CA 1.339 57.694 56.400 -0.075 0.000 0.803 56 E CB -0.447 29.215 29.700 -0.064 0.000 0.766 56 E HN 0.483 nan 8.360 nan 0.000 0.449 57 R N 0.083 120.539 120.500 -0.072 0.000 2.170 57 R HA -0.089 4.251 4.340 -0.000 0.000 0.242 57 R C 1.987 178.236 176.300 -0.085 0.000 1.145 57 R CA 1.286 57.337 56.100 -0.082 0.000 0.984 57 R CB -0.281 29.960 30.300 -0.098 0.000 0.869 57 R HN 0.298 nan 8.270 nan 0.000 0.455 58 I N 0.829 121.355 120.570 -0.073 0.000 2.567 58 I HA -0.238 3.932 4.170 -0.000 0.000 0.257 58 I C 1.577 177.668 176.117 -0.043 0.000 1.184 58 I CA 1.471 62.733 61.300 -0.063 0.000 1.451 58 I CB -0.533 37.437 38.000 -0.050 0.000 1.089 58 I HN 0.154 nan 8.210 nan 0.000 0.441 59 K N 0.314 120.692 120.400 -0.038 0.000 2.418 59 K HA 0.117 4.437 4.320 -0.000 0.000 0.195 59 K C 0.931 177.549 176.600 0.030 0.000 1.035 59 K CA 0.319 56.606 56.287 0.001 0.000 1.003 59 K CB 0.196 32.679 32.500 -0.028 0.000 0.793 59 K HN 0.238 nan 8.250 nan 0.000 0.494 60 L N 2.483 123.704 121.223 -0.004 0.000 3.029 60 L HA 0.178 4.518 4.340 -0.000 0.000 0.231 60 L C 0.819 177.675 176.870 -0.023 0.000 1.327 60 L CA -0.376 54.467 54.840 0.005 0.000 1.166 60 L CB -0.259 41.795 42.059 -0.009 0.000 1.532 60 L HN 0.101 nan 8.230 nan 0.000 0.473 61 L N -1.199 120.022 121.223 -0.003 0.000 1.934 61 L HA -0.222 4.118 4.340 -0.000 0.000 0.227 61 L C 2.014 178.945 176.870 0.102 0.000 1.084 61 L CA 1.756 56.595 54.840 -0.000 0.000 0.790 61 L CB -0.869 41.210 42.059 0.033 0.000 0.896 61 L HN 0.207 nan 8.230 nan 0.000 0.437 62 L N -0.248 121.076 121.223 0.167 0.000 2.068 62 L HA 0.011 4.351 4.340 -0.000 0.000 0.204 62 L C -0.046 176.998 176.870 0.291 0.000 1.076 62 L CA 0.645 55.641 54.840 0.261 0.000 0.753 62 L CB -2.195 39.938 42.059 0.123 0.000 0.910 62 L HN 0.280 nan 8.230 nan 0.000 0.439 63 P HA -0.240 nan 4.420 nan 0.000 0.221 63 P C 0.089 177.518 177.300 0.215 0.000 1.141 63 P CA 1.067 64.250 63.100 0.138 0.000 0.794 63 P CB -0.075 31.675 31.700 0.084 0.000 0.764 64 Y N -0.860 119.442 120.300 0.002 0.000 3.328 64 Y HA -0.091 4.459 4.550 -0.000 0.000 0.373 64 Y C 1.311 177.210 175.900 -0.003 0.000 1.065 64 Y CA 1.776 59.875 58.100 -0.002 0.000 1.265 64 Y CB -1.641 36.818 38.460 -0.003 0.000 0.958 64 Y HN 0.414 nan 8.280 nan 0.000 0.567 65 E N 0.000 120.289 120.200 0.149 0.000 2.725 65 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440