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 1ysh_1_D DATA FIRST_RESID 10 DATA SEQUENCE IVGKYGTRYG ASLRKQIKKM EVSQHSKYFc EFCGKFAVKR KAVGIWGcKD DATA SEQUENCE CGKVKAGGAY TMNTASAVTV RST 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 10 I HA 0.000 nan 4.170 nan 0.000 0.000 10 I C 0.000 175.997 176.117 -0.199 0.000 0.000 10 I CA 0.000 61.228 61.300 -0.121 0.000 0.000 10 I CB 0.000 37.959 38.000 -0.068 0.000 0.000 11 V N 0.064 119.883 119.914 -0.159 0.000 3.241 11 V HA 0.168 4.287 4.120 -0.002 0.000 0.269 11 V C 2.180 178.163 176.094 -0.186 0.000 1.151 11 V CA 1.731 63.913 62.300 -0.198 0.000 1.158 11 V CB -1.843 29.986 31.823 0.011 0.000 0.764 11 V HN 1.000 nan 8.190 nan 0.000 0.508 12 G N 1.979 110.697 108.800 -0.136 0.000 2.479 12 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.220 12 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.220 12 G C 1.479 176.320 174.900 -0.098 0.000 1.115 12 G CA 0.939 45.992 45.100 -0.078 0.000 0.757 12 G HN 0.798 nan 8.290 nan 0.000 0.560 13 K N -0.559 119.703 120.400 -0.230 0.000 2.362 13 K HA -0.027 4.292 4.320 -0.002 0.000 0.200 13 K C 1.516 178.078 176.600 -0.063 0.000 1.046 13 K CA 0.792 56.960 56.287 -0.198 0.000 0.952 13 K CB -0.383 31.935 32.500 -0.303 0.000 0.753 13 K HN 0.488 nan 8.250 nan 0.000 0.466 14 Y N 1.699 122.016 120.300 0.029 0.000 2.529 14 Y HA 0.062 4.612 4.550 -0.001 0.000 0.290 14 Y C 1.639 177.601 175.900 0.104 0.000 1.177 14 Y CA -0.507 57.644 58.100 0.084 0.000 1.305 14 Y CB 0.138 38.643 38.460 0.075 0.000 1.047 14 Y HN 0.388 nan 8.280 nan 0.000 0.522 15 G N 1.242 110.155 108.800 0.188 0.000 2.594 15 G HA2 -0.438 3.521 3.960 -0.002 0.000 0.297 15 G HA3 -0.438 3.521 3.960 -0.002 0.000 0.297 15 G C 0.790 175.767 174.900 0.127 0.000 1.273 15 G CA 0.749 45.923 45.100 0.124 0.000 0.974 15 G HN 0.394 nan 8.290 nan 0.000 0.552 16 T N -1.294 113.313 114.554 0.087 0.000 3.278 16 T HA 0.552 4.901 4.350 -0.002 0.000 0.251 16 T C 0.900 175.634 174.700 0.057 0.000 1.039 16 T CA 0.605 62.744 62.100 0.066 0.000 0.935 16 T CB 0.106 68.996 68.868 0.035 0.000 1.034 16 T HN 0.621 nan 8.240 nan 0.000 0.575 17 R N -0.379 120.180 120.500 0.098 0.000 2.573 17 R HA 0.609 4.948 4.340 -0.002 0.000 0.272 17 R C -0.191 176.190 176.300 0.135 0.000 1.009 17 R CA -0.785 55.322 56.100 0.011 0.000 1.059 17 R CB 0.194 30.445 30.300 -0.080 0.000 1.112 17 R HN 0.238 nan 8.270 nan 0.000 0.517 18 Y N -1.029 119.235 120.300 -0.059 0.000 4.174 18 Y HA -0.296 4.253 4.550 -0.001 0.000 0.342 18 Y C 0.842 176.713 175.900 -0.049 0.000 1.178 18 Y CA 1.303 59.351 58.100 -0.086 0.000 1.879 18 Y CB -1.648 36.705 38.460 -0.179 0.000 0.896 18 Y HN 1.018 nan 8.280 nan 0.000 0.429 19 G N -0.644 108.220 108.800 0.107 0.000 2.707 19 G HA2 0.279 4.238 3.960 -0.002 0.000 0.686 19 G HA3 0.279 4.238 3.960 -0.002 0.000 0.686 19 G C 0.533 175.476 174.900 0.072 0.000 1.315 19 G CA 0.160 45.300 45.100 0.067 0.000 0.832 19 G HN 1.169 nan 8.290 nan 0.000 0.573 20 A N 0.276 123.126 122.820 0.049 0.000 1.834 20 A HA 0.104 4.423 4.320 -0.002 0.000 0.216 20 A C 2.874 180.482 177.584 0.039 0.000 1.203 20 A CA 3.308 55.371 52.037 0.043 0.000 0.621 20 A CB -1.146 17.872 19.000 0.031 0.000 0.841 20 A HN 1.755 nan 8.150 nan 0.000 0.446 21 S N -0.219 115.499 115.700 0.030 0.000 2.359 21 S HA -0.172 4.297 4.470 -0.002 0.000 0.223 21 S C 1.924 176.535 174.600 0.018 0.000 1.039 21 S CA 1.377 59.590 58.200 0.021 0.000 1.042 21 S CB -0.565 62.645 63.200 0.016 0.000 0.915 21 S HN 0.473 nan 8.310 nan 0.000 0.439 22 L N 2.773 124.009 121.223 0.022 0.000 1.990 22 L HA -0.187 4.152 4.340 -0.002 0.000 0.213 22 L C 2.442 179.313 176.870 0.002 0.000 1.072 22 L CA 2.235 57.075 54.840 -0.000 0.000 0.755 22 L CB -0.867 41.195 42.059 0.006 0.000 0.889 22 L HN 0.459 nan 8.230 nan 0.000 0.432 23 R N -1.179 119.349 120.500 0.047 0.000 2.200 23 R HA -0.045 4.294 4.340 -0.002 0.000 0.208 23 R C 1.841 178.183 176.300 0.070 0.000 1.033 23 R CA 0.068 56.230 56.100 0.104 0.000 1.000 23 R CB -0.246 30.171 30.300 0.196 0.000 0.906 23 R HN 0.211 nan 8.270 nan 0.000 0.462 24 K N 1.957 122.383 120.400 0.044 0.000 2.097 24 K HA -0.165 4.154 4.320 -0.002 0.000 0.205 24 K C 2.203 178.811 176.600 0.015 0.000 1.050 24 K CA 1.899 58.204 56.287 0.029 0.000 0.938 24 K CB -0.146 32.368 32.500 0.024 0.000 0.718 24 K HN 0.616 nan 8.250 nan 0.000 0.442 25 Q N 0.180 119.982 119.800 0.004 0.000 2.187 25 Q HA -0.019 4.320 4.340 -0.002 0.000 0.199 25 Q C 1.779 177.758 176.000 -0.036 0.000 0.957 25 Q CA 0.731 56.521 55.803 -0.022 0.000 0.857 25 Q CB -0.103 28.615 28.738 -0.034 0.000 0.929 25 Q HN 0.051 nan 8.270 nan 0.000 0.453 26 I N 1.706 122.273 120.570 -0.005 0.000 2.315 26 I HA -0.180 3.989 4.170 -0.002 0.000 0.248 26 I C 2.388 178.504 176.117 -0.002 0.000 1.117 26 I CA 1.435 62.738 61.300 0.006 0.000 1.404 26 I CB -0.891 37.168 38.000 0.099 0.000 1.071 26 I HN 0.314 nan 8.210 nan 0.000 0.419 27 K N 0.993 121.397 120.400 0.007 0.000 2.057 27 K HA -0.185 4.134 4.320 -0.002 0.000 0.206 27 K C 2.312 178.919 176.600 0.012 0.000 1.050 27 K CA 1.062 57.350 56.287 0.001 0.000 0.935 27 K CB 0.055 32.557 32.500 0.005 0.000 0.715 27 K HN -0.042 nan 8.250 nan 0.000 0.439 28 K N 0.986 121.391 120.400 0.007 0.000 2.009 28 K HA -0.152 4.167 4.320 -0.002 0.000 0.210 28 K C 2.050 178.662 176.600 0.021 0.000 1.049 28 K CA 1.897 58.194 56.287 0.017 0.000 0.929 28 K CB -0.241 32.263 32.500 0.006 0.000 0.714 28 K HN 0.225 nan 8.250 nan 0.000 0.440 29 M N 0.680 120.250 119.600 -0.050 0.000 2.080 29 M HA -0.154 4.325 4.480 -0.002 0.000 0.260 29 M C 2.233 178.564 176.300 0.053 0.000 1.068 29 M CA 1.643 56.866 55.300 -0.127 0.000 1.109 29 M CB -0.386 31.989 32.600 -0.375 0.000 1.342 29 M HN 0.150 nan 8.290 nan 0.000 0.405 30 E N 0.176 120.405 120.200 0.049 0.000 2.204 30 E HA -0.148 4.201 4.350 -0.002 0.000 0.194 30 E C 1.976 178.672 176.600 0.161 0.000 0.989 30 E CA 0.927 57.392 56.400 0.108 0.000 0.824 30 E CB -0.030 29.695 29.700 0.043 0.000 0.756 30 E HN 0.326 nan 8.360 nan 0.000 0.477 31 V N 0.339 120.328 119.914 0.124 0.000 2.307 31 V HA -0.216 3.903 4.120 -0.002 0.000 0.245 31 V C 2.191 178.392 176.094 0.178 0.000 1.045 31 V CA 2.295 64.676 62.300 0.136 0.000 1.024 31 V CB -0.354 31.518 31.823 0.082 0.000 0.651 31 V HN 0.213 nan 8.190 nan 0.000 0.449 32 S N -0.291 115.527 115.700 0.197 0.000 2.356 32 S HA -0.263 4.206 4.470 -0.002 0.000 0.223 32 S C 1.922 176.768 174.600 0.410 0.000 1.032 32 S CA 1.710 60.058 58.200 0.247 0.000 1.005 32 S CB -0.531 62.847 63.200 0.298 0.000 0.867 32 S HN 0.692 nan 8.310 nan 0.000 0.449 33 Q N 1.002 121.086 119.800 0.473 0.000 2.082 33 Q HA -0.257 4.082 4.340 -0.002 0.000 0.211 33 Q C 1.803 178.193 176.000 0.651 0.000 1.002 33 Q CA 2.096 58.247 55.803 0.579 0.000 0.868 33 Q CB -0.466 28.521 28.738 0.415 0.000 0.931 33 Q HN 0.723 nan 8.270 nan 0.000 0.414 34 H N -0.003 119.264 119.070 0.329 0.000 2.539 34 H HA 0.252 4.807 4.556 -0.002 0.000 0.267 34 H C 0.102 175.507 175.328 0.130 0.000 0.982 34 H CA 0.342 56.535 56.048 0.241 0.000 1.146 34 H CB 0.177 30.016 29.762 0.128 0.000 1.382 34 H HN 0.029 nan 8.280 nan 0.000 0.577 35 S N 1.267 116.911 115.700 -0.093 0.000 2.580 35 S HA 0.041 4.510 4.470 -0.002 0.000 0.266 35 S C 0.043 174.273 174.600 -0.617 0.000 1.354 35 S CA -0.467 57.498 58.200 -0.392 0.000 1.008 35 S CB 0.516 63.434 63.200 -0.469 0.000 0.898 35 S HN 0.292 nan 8.310 nan 0.000 0.555 36 K N 1.789 121.942 120.400 -0.412 0.000 2.412 36 K HA 0.179 4.498 4.320 -0.002 0.000 0.281 36 K C -1.070 175.387 176.600 -0.238 0.000 1.027 36 K CA 0.527 56.686 56.287 -0.213 0.000 0.989 36 K CB 0.164 32.608 32.500 -0.094 0.000 0.935 36 K HN 0.521 nan 8.250 nan 0.000 0.475 37 Y N 1.778 122.176 120.300 0.162 0.000 2.393 37 Y HA 0.253 4.801 4.550 -0.002 0.000 0.341 37 Y C 0.190 176.149 175.900 0.098 0.000 0.988 37 Y CA -1.395 56.751 58.100 0.076 0.000 1.078 37 Y CB 1.149 39.504 38.460 -0.176 0.000 1.203 37 Y HN 0.419 nan 8.280 nan 0.000 0.453 38 F N 0.484 120.524 119.950 0.151 0.000 2.413 38 F HA 0.533 5.059 4.527 -0.002 0.000 0.359 38 F C -0.166 175.539 175.800 -0.159 0.000 1.122 38 F CA -1.526 56.300 58.000 -0.290 0.000 1.160 38 F CB -0.551 38.078 39.000 -0.618 0.000 1.146 38 F HN 0.312 nan 8.300 nan 0.000 0.514 39 c N 5.098 123.652 118.600 -0.077 0.000 2.611 39 c HA -0.041 4.528 4.570 -0.002 0.000 0.416 39 c C 1.966 176.058 174.090 0.003 0.000 1.366 39 c CA -0.245 56.059 56.329 -0.041 0.000 1.761 39 c CB -0.057 42.471 42.510 0.031 0.000 2.619 39 c HN 0.863 nan 8.230 nan 0.000 0.606 40 E N 1.061 121.260 120.200 -0.001 0.000 2.107 40 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 40 E C 1.645 178.295 176.600 0.083 0.000 0.982 40 E CA 1.096 57.519 56.400 0.039 0.000 0.809 40 E CB -0.204 29.501 29.700 0.009 0.000 0.756 40 E HN 0.853 nan 8.360 nan 0.000 0.459 41 F N 1.534 121.473 119.950 -0.020 0.000 2.009 41 F HA -0.133 4.393 4.527 -0.002 0.000 0.293 41 F C 1.661 177.453 175.800 -0.013 0.000 1.156 41 F CA 0.912 58.904 58.000 -0.013 0.000 1.168 41 F CB -0.376 38.618 39.000 -0.010 0.000 0.981 41 F HN -0.062 nan 8.300 nan 0.000 0.475 42 C N -0.001 119.335 119.300 0.059 0.000 2.672 42 C HA 0.488 4.947 4.460 -0.002 0.000 0.317 42 C C 1.961 176.916 174.990 -0.059 0.000 2.142 42 C CA 0.176 59.153 59.018 -0.069 0.000 1.910 42 C CB 0.043 27.827 27.740 0.072 0.000 1.919 42 C HN 0.672 nan 8.230 nan 0.000 0.515 43 G N -0.781 107.973 108.800 -0.076 0.000 3.441 43 G HA2 0.183 4.142 3.960 -0.002 0.000 0.263 43 G HA3 0.183 4.142 3.960 -0.002 0.000 0.263 43 G C 0.091 174.858 174.900 -0.221 0.000 1.014 43 G CA -0.097 44.927 45.100 -0.125 0.000 0.833 43 G HN 0.619 nan 8.290 nan 0.000 0.514 44 K N 0.307 120.638 120.400 -0.116 0.000 2.295 44 K HA 0.236 4.555 4.320 -0.002 0.000 0.270 44 K C -0.695 175.836 176.600 -0.115 0.000 1.011 44 K CA -0.336 55.902 56.287 -0.082 0.000 0.953 44 K CB 0.828 33.347 32.500 0.033 0.000 0.956 44 K HN 0.066 nan 8.250 nan 0.000 0.477 45 F N 1.684 121.695 119.950 0.101 0.000 2.640 45 F HA 0.162 4.688 4.527 -0.002 0.000 0.354 45 F C 0.782 176.627 175.800 0.076 0.000 1.213 45 F CA -0.183 57.880 58.000 0.104 0.000 1.314 45 F CB 0.269 39.312 39.000 0.071 0.000 1.679 45 F HN 0.511 nan 8.300 nan 0.000 0.622 46 A N 0.885 123.814 122.820 0.182 0.000 2.674 46 A HA 0.495 4.813 4.320 -0.002 0.000 0.286 46 A C -0.449 177.221 177.584 0.144 0.000 0.980 46 A CA -0.209 51.916 52.037 0.147 0.000 1.028 46 A CB -0.159 18.909 19.000 0.112 0.000 1.199 46 A HN 0.164 nan 8.150 nan 0.000 0.499 47 V N 0.946 120.970 119.914 0.184 0.000 2.407 47 V HA 0.468 4.587 4.120 -0.002 0.000 0.278 47 V C 0.062 176.348 176.094 0.320 0.000 1.037 47 V CA -0.278 62.146 62.300 0.206 0.000 0.900 47 V CB 1.292 33.197 31.823 0.136 0.000 0.983 47 V HN 0.517 nan 8.190 nan 0.000 0.459 48 K N 3.916 124.488 120.400 0.287 0.000 2.375 48 K HA 0.518 4.837 4.320 -0.002 0.000 0.249 48 K C -0.288 176.432 176.600 0.200 0.000 0.942 48 K CA -0.788 55.672 56.287 0.289 0.000 0.806 48 K CB 1.687 34.285 32.500 0.164 0.000 1.227 48 K HN 0.617 nan 8.250 nan 0.000 0.430 49 R N 2.790 123.285 120.500 -0.008 0.000 2.489 49 R HA 0.091 4.429 4.340 -0.002 0.000 0.287 49 R C 0.019 176.108 176.300 -0.353 0.000 1.053 49 R CA 0.160 55.861 56.100 -0.664 0.000 1.036 49 R CB 0.519 30.303 30.300 -0.861 0.000 0.966 49 R HN 0.554 nan 8.270 nan 0.000 0.432 50 K N 2.125 122.291 120.400 -0.391 0.000 2.354 50 K HA 0.248 4.567 4.320 -0.002 0.000 0.194 50 K C -0.400 176.069 176.600 -0.219 0.000 1.045 50 K CA 0.494 56.650 56.287 -0.219 0.000 1.026 50 K CB 1.218 33.627 32.500 -0.153 0.000 0.866 50 K HN 0.646 nan 8.250 nan 0.000 0.530 51 A N 0.577 123.207 122.820 -0.317 0.000 2.586 51 A HA 0.289 4.608 4.320 -0.002 0.000 0.298 51 A C -0.707 176.691 177.584 -0.311 0.000 1.013 51 A CA -0.850 51.049 52.037 -0.231 0.000 0.707 51 A CB 0.431 19.339 19.000 -0.153 0.000 1.276 51 A HN -0.039 nan 8.150 nan 0.000 0.414 52 V N 0.992 120.775 119.914 -0.219 0.000 2.584 52 V HA 0.453 4.572 4.120 -0.002 0.000 0.303 52 V C 1.424 177.408 176.094 -0.184 0.000 1.035 52 V CA 1.216 63.397 62.300 -0.198 0.000 1.172 52 V CB 0.082 31.868 31.823 -0.061 0.000 0.896 52 V HN 2.901 nan 8.190 nan 0.000 0.486 53 G N 3.805 112.487 108.800 -0.197 0.000 2.234 53 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.260 53 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.260 53 G C -0.000 174.817 174.900 -0.139 0.000 0.987 53 G CA 0.246 45.328 45.100 -0.030 0.000 0.625 53 G HN 0.866 nan 8.290 nan 0.000 0.532 54 I N 0.304 120.624 120.570 -0.415 0.000 2.321 54 I HA 0.580 4.749 4.170 -0.002 0.000 0.291 54 I C -0.306 175.430 176.117 -0.636 0.000 0.998 54 I CA -1.119 59.978 61.300 -0.338 0.000 1.227 54 I CB 0.555 38.425 38.000 -0.216 0.000 1.368 54 I HN 0.188 nan 8.210 nan 0.000 0.466 55 W N 4.324 125.574 121.300 -0.084 0.000 2.761 55 W HA 0.726 5.385 4.660 -0.002 0.000 0.340 55 W C 0.256 176.735 176.519 -0.068 0.000 1.072 55 W CA -0.716 56.572 57.345 -0.095 0.000 1.215 55 W CB 2.185 31.553 29.460 -0.154 0.000 1.420 55 W HN 0.606 nan 8.180 nan 0.000 0.519 56 G N 0.407 109.303 108.800 0.160 0.000 2.706 56 G HA2 0.553 4.511 3.960 -0.002 0.000 0.297 56 G HA3 0.553 4.511 3.960 -0.002 0.000 0.297 56 G C -1.897 173.062 174.900 0.098 0.000 1.403 56 G CA -0.745 44.408 45.100 0.088 0.000 0.954 56 G HN 0.540 nan 8.290 nan 0.000 0.500 57 c N 1.683 120.324 118.600 0.069 0.000 2.285 57 c HA 0.333 4.902 4.570 -0.002 0.000 0.335 57 c C 1.749 175.873 174.090 0.057 0.000 1.267 57 c CA -0.782 55.591 56.329 0.073 0.000 1.762 57 c CB 0.646 43.198 42.510 0.070 0.000 2.365 57 c HN 0.943 nan 8.230 nan 0.000 0.527 58 K N 2.087 122.527 120.400 0.065 0.000 2.439 58 K HA -0.095 4.224 4.320 -0.002 0.000 0.197 58 K C 1.078 177.706 176.600 0.048 0.000 1.041 58 K CA 1.570 57.888 56.287 0.052 0.000 0.970 58 K CB 0.070 32.605 32.500 0.057 0.000 0.773 58 K HN 0.809 nan 8.250 nan 0.000 0.479 59 D N 0.967 121.402 120.400 0.057 0.000 2.107 59 D HA -0.121 4.518 4.640 -0.002 0.000 0.204 59 D C 1.394 177.725 176.300 0.051 0.000 0.978 59 D CA 0.908 54.942 54.000 0.058 0.000 0.852 59 D CB -0.615 40.227 40.800 0.070 0.000 1.008 59 D HN 0.304 nan 8.370 nan 0.000 0.458 60 C N -0.887 118.446 119.300 0.055 0.000 3.070 60 C HA 0.586 5.045 4.460 -0.002 0.000 0.280 60 C C 1.843 176.820 174.990 -0.022 0.000 1.264 60 C CA 0.170 59.209 59.018 0.034 0.000 1.690 60 C CB 0.036 27.827 27.740 0.085 0.000 2.049 60 C HN 0.755 nan 8.230 nan 0.000 0.636 61 G N 1.740 110.534 108.800 -0.010 0.000 2.195 61 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.246 61 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.246 61 G C 0.218 175.088 174.900 -0.049 0.000 0.984 61 G CA 0.252 45.335 45.100 -0.028 0.000 0.633 61 G HN 0.565 nan 8.290 nan 0.000 0.525 62 K N 0.901 121.257 120.400 -0.072 0.000 2.473 62 K HA 0.278 4.597 4.320 -0.002 0.000 0.277 62 K C -0.132 176.454 176.600 -0.023 0.000 1.052 62 K CA 0.169 56.404 56.287 -0.087 0.000 1.114 62 K CB 1.528 33.979 32.500 -0.082 0.000 0.869 62 K HN 0.773 nan 8.250 nan 0.000 0.481 63 V N 3.589 123.486 119.914 -0.028 0.000 2.347 63 V HA 0.292 4.411 4.120 -0.002 0.000 0.280 63 V C -0.702 175.401 176.094 0.015 0.000 1.021 63 V CA -0.669 61.631 62.300 0.000 0.000 0.847 63 V CB 0.763 32.576 31.823 -0.017 0.000 0.990 63 V HN 0.822 nan 8.190 nan 0.000 0.444 64 K N 4.780 125.217 120.400 0.061 0.000 2.295 64 K HA 0.862 5.181 4.320 -0.002 0.000 0.239 64 K C -0.415 176.254 176.600 0.115 0.000 0.991 64 K CA -0.111 56.217 56.287 0.070 0.000 0.845 64 K CB 2.021 34.553 32.500 0.054 0.000 1.197 64 K HN 0.783 nan 8.250 nan 0.000 0.441 65 A N 0.745 123.614 122.820 0.082 0.000 2.290 65 A HA 0.762 5.081 4.320 -0.002 0.000 0.310 65 A C 0.034 177.687 177.584 0.114 0.000 1.202 65 A CA 0.201 52.294 52.037 0.094 0.000 0.837 65 A CB 0.519 19.543 19.000 0.039 0.000 1.139 65 A HN 0.679 nan 8.150 nan 0.000 0.509 66 G N 0.614 109.544 108.800 0.216 0.000 2.947 66 G HA2 0.633 4.592 3.960 -0.002 0.000 0.293 66 G HA3 0.633 4.592 3.960 -0.002 0.000 0.293 66 G C 0.198 175.180 174.900 0.136 0.000 1.243 66 G CA 0.009 45.163 45.100 0.091 0.000 0.802 66 G HN 1.176 nan 8.290 nan 0.000 0.560 67 G N -1.266 107.561 108.800 0.044 0.000 2.588 67 G HA2 0.532 4.491 3.960 -0.002 0.000 0.278 67 G HA3 0.532 4.491 3.960 -0.002 0.000 0.278 67 G C 1.239 176.242 174.900 0.173 0.000 1.307 67 G CA 0.866 45.972 45.100 0.009 0.000 1.016 67 G HN 1.254 nan 8.290 nan 0.000 0.503 68 A N -1.163 121.705 122.820 0.080 0.000 1.930 68 A HA 0.120 4.439 4.320 -0.002 0.000 0.215 68 A C 1.656 179.396 177.584 0.260 0.000 1.176 68 A CA 1.799 53.928 52.037 0.152 0.000 0.632 68 A CB -0.377 18.731 19.000 0.180 0.000 0.819 68 A HN 1.082 nan 8.150 nan 0.000 0.445 69 Y N -1.352 119.099 120.300 0.252 0.000 2.588 69 Y HA 0.444 4.993 4.550 -0.001 0.000 0.247 69 Y C 0.156 176.281 175.900 0.375 0.000 1.157 69 Y CA -0.097 58.182 58.100 0.297 0.000 1.215 69 Y CB -0.329 38.234 38.460 0.171 0.000 1.245 69 Y HN 0.144 nan 8.280 nan 0.000 0.534 70 T N -2.654 111.839 114.554 -0.101 0.000 2.933 70 T HA 0.248 4.597 4.350 -0.002 0.000 0.305 70 T C 0.351 174.518 174.700 -0.888 0.000 1.092 70 T CA -0.750 61.049 62.100 -0.502 0.000 1.008 70 T CB 1.927 70.508 68.868 -0.477 0.000 1.102 70 T HN 0.320 nan 8.240 nan 0.000 0.469 71 M N 2.040 120.604 119.600 -1.726 0.000 2.229 71 M HA 0.044 4.523 4.480 -0.002 0.000 0.264 71 M C 0.471 176.309 176.300 -0.771 0.000 1.063 71 M CA 1.248 55.500 55.300 -1.747 0.000 1.114 71 M CB -0.233 31.330 32.600 -1.729 0.000 1.387 71 M HN 0.842 nan 8.290 nan 0.000 0.420 72 N N -0.242 118.130 118.700 -0.547 0.000 2.284 72 N HA 0.367 5.106 4.740 -0.002 0.000 0.300 72 N C -0.972 174.404 175.510 -0.224 0.000 1.047 72 N CA -0.759 52.109 53.050 -0.303 0.000 0.821 72 N CB 1.662 40.021 38.487 -0.213 0.000 1.337 72 N HN -0.035 nan 8.380 nan 0.000 0.482 73 T N -1.901 112.560 114.554 -0.155 0.000 2.952 73 T HA 0.531 4.880 4.350 -0.002 0.000 0.286 73 T C 1.327 175.990 174.700 -0.062 0.000 1.024 73 T CA -0.574 61.455 62.100 -0.118 0.000 1.029 73 T CB 1.567 70.376 68.868 -0.098 0.000 1.094 73 T HN 0.625 nan 8.240 nan 0.000 0.515 74 A N 1.105 123.904 122.820 -0.035 0.000 2.024 74 A HA -0.005 4.314 4.320 -0.002 0.000 0.220 74 A C 2.398 179.976 177.584 -0.010 0.000 1.164 74 A CA 1.843 53.874 52.037 -0.011 0.000 0.643 74 A CB -1.247 17.756 19.000 0.006 0.000 0.806 74 A HN 0.782 nan 8.150 nan 0.000 0.451 75 S N -0.687 115.004 115.700 -0.015 0.000 2.421 75 S HA 0.191 4.660 4.470 -0.002 0.000 0.224 75 S C 2.214 176.805 174.600 -0.015 0.000 1.035 75 S CA 0.650 58.845 58.200 -0.010 0.000 0.953 75 S CB -0.209 62.988 63.200 -0.006 0.000 0.810 75 S HN 0.765 nan 8.310 nan 0.000 0.497 76 A N 1.130 123.933 122.820 -0.028 0.000 2.067 76 A HA 0.012 4.331 4.320 -0.002 0.000 0.219 76 A C 2.146 179.715 177.584 -0.024 0.000 1.158 76 A CA 1.039 53.058 52.037 -0.031 0.000 0.661 76 A CB -0.590 18.378 19.000 -0.054 0.000 0.801 76 A HN 0.343 nan 8.150 nan 0.000 0.452 77 V N -0.641 119.261 119.914 -0.019 0.000 2.488 77 V HA -0.157 3.962 4.120 -0.002 0.000 0.246 77 V C 2.627 178.720 176.094 -0.002 0.000 1.046 77 V CA 2.248 64.544 62.300 -0.007 0.000 1.053 77 V CB -1.061 30.762 31.823 0.000 0.000 0.679 77 V HN 0.567 nan 8.190 nan 0.000 0.458 78 T N 1.037 115.590 114.554 -0.002 0.000 2.833 78 T HA -0.167 4.182 4.350 -0.002 0.000 0.269 78 T C 1.996 176.696 174.700 -0.001 0.000 1.054 78 T CA 1.716 63.816 62.100 0.000 0.000 1.135 78 T CB -0.304 68.565 68.868 0.001 0.000 0.869 78 T HN 0.520 nan 8.240 nan 0.000 0.466 79 V N 1.133 121.045 119.914 -0.003 0.000 2.255 79 V HA -0.237 3.882 4.120 -0.002 0.000 0.247 79 V C 2.347 178.440 176.094 -0.001 0.000 1.051 79 V CA 1.507 63.805 62.300 -0.003 0.000 1.018 79 V CB -0.908 30.912 31.823 -0.005 0.000 0.641 79 V HN 0.312 nan 8.190 nan 0.000 0.445 80 R N 0.822 121.321 120.500 -0.001 0.000 2.113 80 R HA -0.145 4.193 4.340 -0.002 0.000 0.244 80 R C 2.609 178.910 176.300 0.001 0.000 1.142 80 R CA 2.113 58.213 56.100 0.001 0.000 0.953 80 R CB -0.752 29.550 30.300 0.003 0.000 0.860 80 R HN 0.675 nan 8.270 nan 0.000 0.438 81 S N 0.286 115.987 115.700 0.002 0.000 2.406 81 S HA -0.114 4.355 4.470 -0.002 0.000 0.211 81 S C 1.344 175.944 174.600 0.001 0.000 1.045 81 S CA 1.340 59.540 58.200 0.001 0.000 1.058 81 S CB -0.638 62.563 63.200 0.002 0.000 1.044 81 S HN 0.606 nan 8.310 nan 0.000 0.413 82 T N 0.000 114.555 114.554 0.001 0.000 3.816 82 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 82 T CA 0.000 62.101 62.100 0.001 0.000 1.349 82 T CB 0.000 68.869 68.868 0.001 0.000 0.612 82 T HN 0.000 nan 8.240 nan 0.000 0.658