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 2x9s_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 0.012 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 3.073 123.481 120.400 0.015 0.000 6.402 3 K HA -0.100 4.220 4.320 0.000 0.000 0.650 3 K C 0.010 176.622 176.600 0.020 0.000 1.670 3 K CA 0.264 56.562 56.287 0.018 0.000 1.619 3 K CB -0.386 32.123 32.500 0.014 0.000 1.825 3 K HN 0.549 nan 8.250 nan 0.000 0.338 4 M N 3.303 122.918 119.600 0.026 0.000 2.252 4 M HA -0.011 4.469 4.480 0.000 0.000 0.321 4 M C 0.654 176.972 176.300 0.030 0.000 1.070 4 M CA 1.062 56.378 55.300 0.028 0.000 1.143 4 M CB 0.197 32.816 32.600 0.032 0.000 1.498 4 M HN 0.285 nan 8.290 nan 0.000 0.445 5 K N 0.871 121.288 120.400 0.029 0.000 2.156 5 K HA 0.336 4.656 4.320 0.000 0.000 0.254 5 K C -0.089 176.534 176.600 0.038 0.000 0.950 5 K CA -0.599 55.703 56.287 0.025 0.000 0.849 5 K CB 1.595 34.102 32.500 0.013 0.000 1.100 5 K HN 0.691 nan 8.250 nan 0.000 0.434 6 T N -0.235 114.341 114.554 0.037 0.000 2.869 6 T HA 0.013 4.363 4.350 0.000 0.000 0.295 6 T C 0.101 174.834 174.700 0.055 0.000 0.987 6 T CA -0.589 61.545 62.100 0.056 0.000 1.109 6 T CB 0.492 69.391 68.868 0.052 0.000 0.932 6 T HN 0.509 nan 8.240 nan 0.000 0.518 7 H N 3.488 122.561 119.070 0.004 0.000 3.145 7 H HA 0.152 4.708 4.556 0.000 0.000 0.263 7 H C 0.617 175.947 175.328 0.003 0.000 1.057 7 H CA -0.084 55.965 56.048 0.002 0.000 1.477 7 H CB 0.867 30.628 29.762 -0.002 0.000 1.529 7 H HN 0.670 nan 8.280 nan 0.000 0.508 8 K N 3.086 123.355 120.400 -0.219 0.000 2.283 8 K HA -0.009 4.311 4.320 0.000 0.000 0.202 8 K C 2.111 178.685 176.600 -0.045 0.000 1.048 8 K CA 0.903 57.130 56.287 -0.100 0.000 0.948 8 K CB -0.050 32.388 32.500 -0.104 0.000 0.742 8 K HN 0.785 nan 8.250 nan 0.000 0.458 9 G N -0.326 108.409 108.800 -0.107 0.000 2.534 9 G HA2 -0.104 3.856 3.960 0.000 0.000 0.217 9 G HA3 -0.104 3.856 3.960 0.000 0.000 0.217 9 G C 1.408 176.451 174.900 0.237 0.000 1.128 9 G CA 0.774 45.944 45.100 0.115 0.000 0.784 9 G HN 0.345 nan 8.290 nan 0.000 0.542 10 A N 0.889 123.931 122.820 0.370 0.000 1.850 10 A HA 0.187 4.507 4.320 0.000 0.000 0.212 10 A C 2.123 179.764 177.584 0.095 0.000 1.208 10 A CA 1.705 53.844 52.037 0.171 0.000 0.609 10 A CB -0.425 18.651 19.000 0.126 0.000 0.860 10 A HN 0.279 nan 8.150 nan 0.000 0.448 11 K N 0.299 120.753 120.400 0.091 0.000 2.127 11 K HA -0.214 4.106 4.320 0.000 0.000 0.208 11 K C 1.607 178.232 176.600 0.042 0.000 1.047 11 K CA 1.907 58.226 56.287 0.053 0.000 0.927 11 K CB -0.177 32.350 32.500 0.045 0.000 0.716 11 K HN 0.425 nan 8.250 nan 0.000 0.450 12 K N -0.152 120.275 120.400 0.044 0.000 2.504 12 K HA -0.085 4.234 4.320 0.000 0.000 0.195 12 K C 1.482 178.102 176.600 0.032 0.000 1.036 12 K CA 0.993 57.299 56.287 0.032 0.000 0.984 12 K CB 0.169 32.684 32.500 0.025 0.000 0.788 12 K HN 0.360 nan 8.250 nan 0.000 0.488 13 R N -1.302 119.221 120.500 0.038 0.000 2.539 13 R HA 0.217 4.557 4.340 0.000 0.000 0.342 13 R C -0.067 176.249 176.300 0.028 0.000 0.941 13 R CA -0.243 55.875 56.100 0.031 0.000 1.146 13 R CB 0.587 30.907 30.300 0.033 0.000 1.541 13 R HN -0.093 nan 8.270 nan 0.000 0.525 14 V N 0.830 120.760 119.914 0.027 0.000 3.102 14 V HA 0.587 4.707 4.120 0.000 0.000 0.312 14 V C -1.591 174.513 176.094 0.017 0.000 1.135 14 V CA -0.917 61.394 62.300 0.019 0.000 1.022 14 V CB 2.651 34.479 31.823 0.009 0.000 1.056 14 V HN 0.232 nan 8.190 nan 0.000 0.436 15 K N 3.533 123.940 120.400 0.012 0.000 2.501 15 K HA 0.536 4.856 4.320 0.000 0.000 0.252 15 K C -1.437 175.160 176.600 -0.005 0.000 0.934 15 K CA -0.577 55.716 56.287 0.010 0.000 0.797 15 K CB 2.046 34.557 32.500 0.019 0.000 1.270 15 K HN 0.725 nan 8.250 nan 0.000 0.431 16 I N 4.255 124.817 120.570 -0.013 0.000 2.321 16 I HA 0.251 4.421 4.170 0.000 0.000 0.291 16 I C 0.420 176.518 176.117 -0.031 0.000 0.998 16 I CA -0.113 61.165 61.300 -0.037 0.000 1.227 16 I CB 1.176 39.148 38.000 -0.047 0.000 1.368 16 I HN 0.817 nan 8.210 nan 0.000 0.466 17 T N 3.811 118.335 114.554 -0.052 0.000 2.652 17 T HA 0.282 4.632 4.350 0.000 0.000 0.319 17 T C 1.228 175.907 174.700 -0.035 0.000 1.029 17 T CA 0.163 62.241 62.100 -0.037 0.000 0.990 17 T CB 1.010 69.845 68.868 -0.055 0.000 1.098 17 T HN 0.716 nan 8.240 nan 0.000 0.520 18 A N 0.030 122.838 122.820 -0.020 0.000 2.016 18 A HA 0.147 4.468 4.320 0.000 0.000 0.217 18 A C 2.507 180.076 177.584 -0.026 0.000 1.162 18 A CA 1.064 53.094 52.037 -0.012 0.000 0.662 18 A CB -0.986 18.015 19.000 0.003 0.000 0.812 18 A HN 0.757 nan 8.150 nan 0.000 0.450 19 S N -1.122 114.551 115.700 -0.045 0.000 2.522 19 S HA 0.320 4.790 4.470 0.000 0.000 0.227 19 S C 1.181 175.732 174.600 -0.083 0.000 0.986 19 S CA 0.777 58.942 58.200 -0.058 0.000 0.929 19 S CB -0.075 63.081 63.200 -0.072 0.000 0.769 19 S HN 1.664 nan 8.310 nan 0.000 0.529 20 G N 1.873 110.616 108.800 -0.095 0.000 2.467 20 G HA2 -0.182 3.778 3.960 0.000 0.000 0.242 20 G HA3 -0.182 3.778 3.960 0.000 0.000 0.242 20 G C -0.559 174.245 174.900 -0.160 0.000 1.127 20 G CA -0.577 44.458 45.100 -0.108 0.000 0.924 20 G HN 0.398 nan 8.290 nan 0.000 0.499 21 K N -0.182 120.095 120.400 -0.205 0.000 2.324 21 K HA 0.627 4.947 4.320 0.000 0.000 0.253 21 K C 0.125 176.588 176.600 -0.229 0.000 0.932 21 K CA -0.986 55.104 56.287 -0.328 0.000 0.799 21 K CB 2.948 35.070 32.500 -0.629 0.000 1.154 21 K HN 0.057 nan 8.250 nan 0.000 0.425 22 V N 3.332 123.131 119.914 -0.192 0.000 2.530 22 V HA 0.212 4.332 4.120 0.000 0.000 0.282 22 V C -0.238 175.829 176.094 -0.046 0.000 1.048 22 V CA -0.438 61.805 62.300 -0.095 0.000 0.997 22 V CB 1.360 33.142 31.823 -0.069 0.000 0.987 22 V HN 0.453 nan 8.190 nan 0.000 0.477 23 V N 4.229 124.145 119.914 0.002 0.000 2.709 23 V HA 0.947 5.067 4.120 0.000 0.000 0.308 23 V C 0.009 176.134 176.094 0.052 0.000 1.062 23 V CA -0.134 62.204 62.300 0.064 0.000 0.901 23 V CB 1.880 33.752 31.823 0.082 0.000 1.003 23 V HN 1.082 nan 8.190 nan 0.000 0.425 24 A N 4.890 127.748 122.820 0.064 0.000 2.602 24 A HA 0.880 5.200 4.320 0.000 0.000 0.290 24 A C -0.954 176.656 177.584 0.044 0.000 1.114 24 A CA -0.813 51.251 52.037 0.045 0.000 0.683 24 A CB 1.720 20.741 19.000 0.036 0.000 1.281 24 A HN 0.607 nan 8.150 nan 0.000 0.416 25 M N 1.704 121.324 119.600 0.035 0.000 2.239 25 M HA 0.198 4.678 4.480 0.000 0.000 0.348 25 M C 0.414 176.732 176.300 0.029 0.000 1.239 25 M CA -0.004 55.315 55.300 0.030 0.000 1.114 25 M CB 0.122 32.739 32.600 0.027 0.000 1.641 25 M HN 0.538 nan 8.290 nan 0.000 0.453 26 K N 2.210 122.625 120.400 0.026 0.000 2.436 26 K HA 0.090 4.410 4.320 0.000 0.000 0.275 26 K C 0.258 176.874 176.600 0.026 0.000 0.999 26 K CA 0.141 56.442 56.287 0.023 0.000 0.980 26 K CB 0.318 32.828 32.500 0.017 0.000 0.919 26 K HN 0.858 nan 8.250 nan 0.000 0.484 27 T N -1.814 112.756 114.554 0.027 0.000 2.934 27 T HA 0.572 4.922 4.350 0.000 0.000 0.283 27 T C 0.792 175.514 174.700 0.036 0.000 1.005 27 T CA 0.051 62.170 62.100 0.032 0.000 1.041 27 T CB 1.547 70.433 68.868 0.030 0.000 1.042 27 T HN 0.673 nan 8.240 nan 0.000 0.505 28 G N 1.280 110.110 108.800 0.049 0.000 2.151 28 G HA2 -0.118 3.842 3.960 0.000 0.000 0.156 28 G HA3 -0.118 3.842 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 0.063 45.198 45.100 0.059 0.000 0.686 28 G HN 1.255 nan 8.290 nan 0.000 0.503 29 K N -1.174 119.271 120.400 0.076 0.000 3.307 29 K HA 0.500 4.820 4.320 0.000 0.000 0.188 29 K C 0.945 177.603 176.600 0.095 0.000 1.063 29 K CA -0.830 55.505 56.287 0.080 0.000 0.949 29 K CB 0.413 32.944 32.500 0.053 0.000 0.707 29 K HN -0.001 nan 8.250 nan 0.000 0.441 30 R N 1.111 121.691 120.500 0.133 0.000 2.308 30 R HA 0.070 4.410 4.340 0.000 0.000 0.202 30 R C 0.260 176.687 176.300 0.212 0.000 0.898 30 R CA 1.047 57.217 56.100 0.116 0.000 1.046 30 R CB -0.092 30.235 30.300 0.044 0.000 1.026 30 R HN 0.760 nan 8.270 nan 0.000 0.512 31 H N -2.348 116.746 119.070 0.041 0.000 3.661 31 H HA 0.068 4.624 4.556 0.000 0.000 0.279 31 H C 0.181 175.550 175.328 0.069 0.000 1.104 31 H CA -0.362 55.713 56.048 0.045 0.000 1.116 31 H CB -0.436 29.342 29.762 0.026 0.000 2.920 31 H HN -0.098 nan 8.280 nan 0.000 0.825 32 L N 1.147 122.363 121.223 -0.011 0.000 2.168 32 L HA 0.161 4.501 4.340 0.000 0.000 0.203 32 L C 0.689 177.630 176.870 0.118 0.000 1.078 32 L CA 0.580 55.398 54.840 -0.036 0.000 0.780 32 L CB -1.268 40.808 42.059 0.028 0.000 0.939 32 L HN 0.238 nan 8.230 nan 0.000 0.451 33 N N -0.470 118.301 118.700 0.118 0.000 1.989 33 N HA -0.165 4.575 4.740 0.000 0.000 0.288 33 N C 0.481 176.169 175.510 0.296 0.000 1.216 33 N CA 1.289 54.426 53.050 0.144 0.000 0.822 33 N CB 0.102 38.657 38.487 0.113 0.000 1.049 33 N HN 0.521 nan 8.380 nan 0.000 0.479 34 W N 0.379 121.670 121.300 -0.016 0.000 4.464 34 W HA -0.183 4.477 4.660 0.000 0.000 0.151 34 W C -0.421 176.088 176.519 -0.015 0.000 3.454 34 W CA 0.028 57.364 57.345 -0.016 0.000 1.140 34 W CB -0.945 28.501 29.460 -0.023 0.000 2.091 34 W HN 0.512 nan 8.180 nan 0.000 0.370 35 Q N 2.839 121.978 119.800 -1.103 0.000 2.297 35 Q HA 0.297 4.637 4.340 0.000 0.000 0.265 35 Q C -0.613 175.069 176.000 -0.531 0.000 0.904 35 Q CA 0.139 55.175 55.803 -1.277 0.000 0.969 35 Q CB -0.266 27.212 28.738 -2.099 0.000 1.115 35 Q HN 0.217 nan 8.270 nan 0.000 0.433 36 K N 0.386 120.617 120.400 -0.282 0.000 2.244 36 K HA 0.265 4.585 4.320 0.000 0.000 0.260 36 K C -0.205 176.323 176.600 -0.120 0.000 0.951 36 K CA -0.514 55.685 56.287 -0.147 0.000 0.826 36 K CB 1.733 34.198 32.500 -0.058 0.000 1.108 36 K HN 0.217 nan 8.250 nan 0.000 0.433 37 S N 0.777 116.417 115.700 -0.101 0.000 2.576 37 S HA 0.054 4.524 4.470 0.000 0.000 0.272 37 S C 1.366 175.935 174.600 -0.051 0.000 1.352 37 S CA -0.111 58.043 58.200 -0.077 0.000 1.021 37 S CB 1.082 64.243 63.200 -0.066 0.000 0.887 37 S HN 0.782 nan 8.310 nan 0.000 0.542 38 G N 1.057 109.832 108.800 -0.042 0.000 2.418 38 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 38 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 38 G C 1.260 176.147 174.900 -0.022 0.000 1.158 38 G CA 0.929 46.013 45.100 -0.027 0.000 0.771 38 G HN 0.839 nan 8.290 nan 0.000 0.545 39 K N 0.476 120.861 120.400 -0.026 0.000 2.074 39 K HA -0.173 4.147 4.320 0.000 0.000 0.209 39 K C 2.274 178.862 176.600 -0.019 0.000 1.048 39 K CA 1.726 58.000 56.287 -0.022 0.000 0.926 39 K CB -0.194 32.291 32.500 -0.025 0.000 0.713 39 K HN 0.472 nan 8.250 nan 0.000 0.444 40 E N 0.412 120.598 120.200 -0.023 0.000 1.996 40 E HA -0.197 4.153 4.350 0.000 0.000 0.197 40 E C 2.079 178.674 176.600 -0.007 0.000 1.002 40 E CA 1.426 57.816 56.400 -0.017 0.000 0.840 40 E CB -0.156 29.530 29.700 -0.023 0.000 0.786 40 E HN 0.246 nan 8.360 nan 0.000 0.469 41 I N 1.174 121.740 120.570 -0.006 0.000 2.181 41 I HA -0.335 3.835 4.170 0.000 0.000 0.247 41 I C 2.540 178.660 176.117 0.004 0.000 1.081 41 I CA 1.572 62.875 61.300 0.005 0.000 1.340 41 I CB -1.240 36.764 38.000 0.007 0.000 1.036 41 I HN 0.216 nan 8.210 nan 0.000 0.417 42 R N 1.193 121.692 120.500 -0.002 0.000 2.070 42 R HA -0.162 4.178 4.340 0.000 0.000 0.233 42 R C 1.836 178.134 176.300 -0.003 0.000 1.137 42 R CA 1.272 57.370 56.100 -0.002 0.000 0.945 42 R CB -0.187 30.108 30.300 -0.007 0.000 0.845 42 R HN 0.468 nan 8.270 nan 0.000 0.430 43 Q N 0.648 120.445 119.800 -0.006 0.000 2.541 43 Q HA -0.058 4.282 4.340 0.000 0.000 0.216 43 Q C -0.506 175.492 176.000 -0.003 0.000 0.968 43 Q CA 0.592 56.390 55.803 -0.008 0.000 0.989 43 Q CB 0.171 28.901 28.738 -0.012 0.000 0.991 43 Q HN -0.058 nan 8.270 nan 0.000 0.549 44 K N 0.410 120.812 120.400 0.003 0.000 2.356 44 K HA 0.269 4.589 4.320 0.000 0.000 0.243 44 K C 0.125 176.731 176.600 0.010 0.000 1.072 44 K CA -0.191 56.102 56.287 0.009 0.000 1.014 44 K CB 0.999 33.508 32.500 0.015 0.000 1.523 44 K HN 0.191 nan 8.250 nan 0.000 0.455 45 G N 1.381 110.185 108.800 0.007 0.000 2.667 45 G HA2 0.365 4.325 3.960 0.000 0.000 0.209 45 G HA3 0.365 4.325 3.960 0.000 0.000 0.209 45 G C -0.507 174.403 174.900 0.016 0.000 1.963 45 G CA -0.206 44.900 45.100 0.010 0.000 0.728 45 G HN 0.388 nan 8.290 nan 0.000 0.807 46 R N -0.739 119.771 120.500 0.016 0.000 2.855 46 R HA 0.611 4.951 4.340 0.000 0.000 0.266 46 R C -1.185 175.133 176.300 0.029 0.000 1.034 46 R CA -0.700 55.420 56.100 0.033 0.000 0.944 46 R CB 2.447 32.777 30.300 0.050 0.000 1.219 46 R HN 0.635 nan 8.270 nan 0.000 0.474 47 K N -0.238 120.203 120.400 0.070 0.000 2.578 47 K HA 0.388 4.708 4.320 0.000 0.000 0.287 47 K C -0.954 175.799 176.600 0.255 0.000 1.010 47 K CA -0.889 55.445 56.287 0.077 0.000 0.889 47 K CB 1.118 33.644 32.500 0.042 0.000 1.514 47 K HN 0.246 nan 8.250 nan 0.000 0.424 48 F N 0.245 120.194 119.950 -0.002 0.000 2.173 48 F HA 0.536 5.063 4.527 0.000 0.000 0.219 48 F C 0.234 176.031 175.800 -0.006 0.000 0.794 48 F CA -0.562 57.436 58.000 -0.004 0.000 1.131 48 F CB 1.063 40.060 39.000 -0.005 0.000 2.087 48 F HN 0.344 nan 8.300 nan 0.000 0.628 49 V N 0.167 120.217 119.914 0.227 0.000 2.782 49 V HA 0.285 4.405 4.120 0.000 0.000 0.249 49 V C -1.820 174.312 176.094 0.063 0.000 1.793 49 V CA -1.141 61.218 62.300 0.099 0.000 0.874 49 V CB 0.838 32.689 31.823 0.047 0.000 1.347 49 V HN 0.483 nan 8.190 nan 0.000 0.465 50 L N 3.404 124.656 121.223 0.048 0.000 2.370 50 L HA 1.036 5.376 4.340 0.000 0.000 0.266 50 L C 0.906 177.779 176.870 0.005 0.000 1.002 50 L CA 1.007 55.861 54.840 0.024 0.000 0.818 50 L CB 1.729 43.815 42.059 0.045 0.000 1.325 50 L HN 2.559 nan 8.230 nan 0.000 0.418 51 A N 2.696 125.511 122.820 -0.009 0.000 2.617 51 A HA -0.360 3.960 4.320 0.000 0.000 0.236 51 A C 1.684 179.257 177.584 -0.019 0.000 0.514 51 A CA 1.984 54.014 52.037 -0.013 0.000 1.126 51 A CB -1.806 17.191 19.000 -0.006 0.000 1.393 51 A HN 0.730 nan 8.150 nan 0.000 0.693 52 K N -0.077 120.314 120.400 -0.015 0.000 2.296 52 K HA 0.098 4.418 4.320 0.000 0.000 0.200 52 K C -0.867 175.713 176.600 -0.033 0.000 1.048 52 K CA 1.226 57.501 56.287 -0.021 0.000 0.966 52 K CB -0.442 32.051 32.500 -0.013 0.000 0.754 52 K HN 0.703 nan 8.250 nan 0.000 0.466 53 P HA -0.018 nan 4.420 nan 0.000 0.236 53 P C 0.211 177.474 177.300 -0.061 0.000 1.177 53 P CA 0.968 64.038 63.100 -0.051 0.000 0.773 53 P CB 0.518 32.182 31.700 -0.059 0.000 0.878 54 E N 0.905 121.072 120.200 -0.055 0.000 2.060 54 E HA 0.021 4.371 4.350 0.000 0.000 0.189 54 E C 2.360 178.927 176.600 -0.056 0.000 0.974 54 E CA 1.144 57.510 56.400 -0.057 0.000 0.808 54 E CB -1.030 28.641 29.700 -0.048 0.000 0.768 54 E HN 0.099 nan 8.360 nan 0.000 0.453 55 A N 1.143 123.934 122.820 -0.049 0.000 2.024 55 A HA -0.259 4.061 4.320 0.000 0.000 0.220 55 A C 2.112 179.657 177.584 -0.065 0.000 1.164 55 A CA 1.914 53.920 52.037 -0.051 0.000 0.643 55 A CB -0.411 18.562 19.000 -0.045 0.000 0.806 55 A HN 0.192 nan 8.150 nan 0.000 0.451 56 E N 0.194 120.353 120.200 -0.067 0.000 2.021 56 E HA -0.122 4.228 4.350 0.000 0.000 0.189 56 E C 2.144 178.699 176.600 -0.074 0.000 0.980 56 E CA 1.375 57.729 56.400 -0.076 0.000 0.803 56 E CB -0.452 29.209 29.700 -0.065 0.000 0.766 56 E HN 0.485 nan 8.360 nan 0.000 0.449 57 R N 0.073 120.529 120.500 -0.074 0.000 2.170 57 R HA -0.093 4.247 4.340 0.000 0.000 0.242 57 R C 2.024 178.272 176.300 -0.087 0.000 1.145 57 R CA 1.327 57.376 56.100 -0.084 0.000 0.984 57 R CB -0.296 29.944 30.300 -0.099 0.000 0.869 57 R HN 0.301 nan 8.270 nan 0.000 0.455 58 I N 0.854 121.379 120.570 -0.076 0.000 2.567 58 I HA -0.242 3.928 4.170 0.000 0.000 0.257 58 I C 1.563 177.653 176.117 -0.046 0.000 1.184 58 I CA 1.486 62.747 61.300 -0.065 0.000 1.451 58 I CB -0.535 37.433 38.000 -0.053 0.000 1.089 58 I HN 0.158 nan 8.210 nan 0.000 0.441 59 K N 0.295 120.670 120.400 -0.043 0.000 2.418 59 K HA 0.122 4.442 4.320 0.000 0.000 0.195 59 K C 0.948 177.563 176.600 0.026 0.000 1.035 59 K CA 0.300 56.583 56.287 -0.006 0.000 1.003 59 K CB 0.203 32.678 32.500 -0.042 0.000 0.793 59 K HN 0.239 nan 8.250 nan 0.000 0.494 60 L N 2.453 123.671 121.223 -0.007 0.000 3.084 60 L HA 0.179 4.519 4.340 0.000 0.000 0.238 60 L C 0.819 177.675 176.870 -0.023 0.000 1.327 60 L CA -0.369 54.473 54.840 0.004 0.000 1.094 60 L CB -0.280 41.773 42.059 -0.010 0.000 1.477 60 L HN 0.103 nan 8.230 nan 0.000 0.514 61 L N -1.242 119.979 121.223 -0.004 0.000 1.929 61 L HA -0.229 4.111 4.340 0.000 0.000 0.229 61 L C 2.028 178.958 176.870 0.100 0.000 1.086 61 L CA 1.754 56.593 54.840 -0.001 0.000 0.798 61 L CB -0.895 41.184 42.059 0.033 0.000 0.898 61 L HN 0.199 nan 8.230 nan 0.000 0.436 62 L N -0.191 121.132 121.223 0.167 0.000 2.095 62 L HA -0.003 4.337 4.340 0.000 0.000 0.204 62 L C -0.021 177.023 176.870 0.291 0.000 1.080 62 L CA 0.693 55.688 54.840 0.259 0.000 0.759 62 L CB -2.188 39.945 42.059 0.123 0.000 0.914 62 L HN 0.300 nan 8.230 nan 0.000 0.439 63 P HA -0.237 nan 4.420 nan 0.000 0.221 63 P C 0.109 177.538 177.300 0.215 0.000 1.141 63 P CA 1.042 64.225 63.100 0.139 0.000 0.794 63 P CB -0.069 31.682 31.700 0.084 0.000 0.764 64 Y N -0.811 119.490 120.300 0.002 0.000 3.328 64 Y HA -0.094 4.456 4.550 0.000 0.000 0.373 64 Y C 1.317 177.215 175.900 -0.003 0.000 1.065 64 Y CA 1.783 59.882 58.100 -0.002 0.000 1.265 64 Y CB -1.643 36.816 38.460 -0.003 0.000 0.958 64 Y HN 0.411 nan 8.280 nan 0.000 0.567 65 E N 0.000 120.293 120.200 0.155 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