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 2o2v_1_A DATA FIRST_RESID 16 DATA SEQUENCE VLVIRIKIPN SGAVDWTVHS XPQLLFRDVL DVIGQVLPEA TTTAFEYEDE DATA SEQUENCE DGDRITVRSD EEMKAMLSYY YSTVMEQQVN GQLIEPLQIF PRA 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.029 176.094 -0.109 0.000 1.182 16 V CA 0.000 62.200 62.300 -0.167 0.000 1.235 16 V CB 0.000 31.717 31.823 -0.177 0.000 1.184 17 L N 6.232 127.361 121.223 -0.157 0.000 2.307 17 L HA 0.905 5.243 4.340 -0.004 0.000 0.284 17 L C -0.648 176.069 176.870 -0.256 0.000 1.023 17 L CA -0.101 54.674 54.840 -0.108 0.000 0.810 17 L CB 1.891 43.889 42.059 -0.102 0.000 1.231 17 L HN 0.451 nan 8.230 nan 0.000 0.423 18 V N 6.737 126.531 119.914 -0.200 0.000 2.384 18 V HA 0.454 4.571 4.120 -0.004 0.000 0.287 18 V C 0.070 175.996 176.094 -0.281 0.000 1.020 18 V CA -0.400 61.764 62.300 -0.226 0.000 0.850 18 V CB 1.373 33.123 31.823 -0.120 0.000 0.987 18 V HN 0.617 nan 8.190 nan 0.000 0.436 19 I N 5.154 125.555 120.570 -0.282 0.000 2.312 19 I HA 0.482 4.650 4.170 -0.004 0.000 0.290 19 I C 0.358 176.396 176.117 -0.132 0.000 1.008 19 I CA -0.431 60.718 61.300 -0.251 0.000 1.226 19 I CB 1.254 39.117 38.000 -0.229 0.000 1.371 19 I HN 0.551 nan 8.210 nan 0.000 0.468 20 R N 7.603 127.998 120.500 -0.175 0.000 2.198 20 R HA 0.516 4.854 4.340 -0.004 0.000 0.339 20 R C -1.057 175.118 176.300 -0.209 0.000 1.020 20 R CA -0.391 55.619 56.100 -0.149 0.000 0.864 20 R CB 0.498 30.714 30.300 -0.140 0.000 1.105 20 R HN 0.603 nan 8.270 nan 0.000 0.463 21 I N 4.712 125.187 120.570 -0.158 0.000 2.307 21 I HA 0.179 4.347 4.170 -0.004 0.000 0.289 21 I C 0.040 176.052 176.117 -0.175 0.000 1.021 21 I CA -0.879 60.311 61.300 -0.183 0.000 1.224 21 I CB 1.314 39.241 38.000 -0.122 0.000 1.376 21 I HN 0.420 nan 8.210 nan 0.000 0.470 22 K N 7.881 128.123 120.400 -0.264 0.000 2.451 22 K HA 0.327 4.645 4.320 -0.004 0.000 0.280 22 K C -0.571 176.005 176.600 -0.040 0.000 1.020 22 K CA 0.226 56.414 56.287 -0.166 0.000 1.008 22 K CB 0.361 32.748 32.500 -0.187 0.000 0.917 22 K HN 0.607 nan 8.250 nan 0.000 0.478 23 I N 0.652 121.218 120.570 -0.008 0.000 3.002 23 I HA 0.662 4.830 4.170 -0.004 0.000 0.310 23 I C -2.482 173.655 176.117 0.033 0.000 1.087 23 I CA -3.168 58.138 61.300 0.010 0.000 1.017 23 I CB 2.174 40.169 38.000 -0.009 0.000 1.226 23 I HN 0.414 nan 8.210 nan 0.000 0.443 24 P HA 0.178 nan 4.420 nan 0.000 0.269 24 P C -1.002 176.315 177.300 0.028 0.000 1.215 24 P CA 0.148 63.269 63.100 0.036 0.000 0.780 24 P CB 0.187 31.903 31.700 0.027 0.000 0.898 25 N N 0.722 119.441 118.700 0.032 0.000 2.780 25 N HA -0.159 4.578 4.740 -0.004 0.000 0.247 25 N C -0.510 175.015 175.510 0.025 0.000 1.076 25 N CA 1.169 54.234 53.050 0.025 0.000 0.688 25 N CB -2.009 36.489 38.487 0.018 0.000 0.957 25 N HN 0.485 nan 8.380 nan 0.000 0.551 26 S N -3.617 112.102 115.700 0.033 0.000 3.171 26 S HA -0.141 4.327 4.470 -0.004 0.000 0.279 26 S C 0.775 175.391 174.600 0.025 0.000 1.294 26 S CA 1.104 59.324 58.200 0.032 0.000 1.077 26 S CB -1.308 61.908 63.200 0.026 0.000 1.298 26 S HN 1.006 nan 8.310 nan 0.000 0.666 27 G N -0.066 108.747 108.800 0.020 0.000 2.509 27 G HA2 0.862 4.820 3.960 -0.004 0.000 0.328 27 G HA3 0.862 4.820 3.960 -0.004 0.000 0.328 27 G C -0.631 174.268 174.900 -0.002 0.000 1.194 27 G CA -0.029 45.076 45.100 0.008 0.000 0.967 27 G HN 1.089 nan 8.290 nan 0.000 0.488 28 A N -0.571 122.238 122.820 -0.018 0.000 2.549 28 A HA 0.672 4.990 4.320 -0.004 0.000 0.297 28 A C -1.218 176.345 177.584 -0.037 0.000 1.061 28 A CA -0.454 51.557 52.037 -0.044 0.000 0.690 28 A CB 1.896 20.854 19.000 -0.071 0.000 1.287 28 A HN 1.056 nan 8.150 nan 0.000 0.402 29 V N 2.633 122.521 119.914 -0.044 0.000 2.370 29 V HA 0.309 4.426 4.120 -0.004 0.000 0.279 29 V C -0.782 175.305 176.094 -0.012 0.000 1.029 29 V CA -0.627 61.657 62.300 -0.026 0.000 0.870 29 V CB 1.439 33.242 31.823 -0.034 0.000 0.984 29 V HN 0.828 nan 8.190 nan 0.000 0.451 30 D N 4.022 124.428 120.400 0.010 0.000 2.280 30 D HA 0.164 4.802 4.640 -0.004 0.000 0.243 30 D C -0.707 175.664 176.300 0.118 0.000 1.129 30 D CA -0.149 53.867 54.000 0.028 0.000 0.848 30 D CB 1.631 42.433 40.800 0.002 0.000 1.107 30 D HN 0.585 nan 8.370 nan 0.000 0.471 31 W N 3.012 124.251 121.300 -0.102 0.000 2.329 31 W HA 0.252 4.910 4.660 -0.004 0.000 0.312 31 W C -0.680 175.783 176.519 -0.093 0.000 1.054 31 W CA -0.911 56.381 57.345 -0.089 0.000 1.245 31 W CB 0.946 30.342 29.460 -0.107 0.000 1.255 31 W HN 0.001 nan 8.180 nan 0.000 0.436 32 T N 6.265 120.796 114.554 -0.038 0.000 2.747 32 T HA 0.307 4.655 4.350 -0.004 0.000 0.301 32 T C -0.344 174.060 174.700 -0.492 0.000 0.952 32 T CA -0.266 61.673 62.100 -0.268 0.000 0.983 32 T CB 0.319 69.121 68.868 -0.110 0.000 0.930 32 T HN 0.171 nan 8.240 nan 0.000 0.494 33 V N 6.055 125.523 119.914 -0.743 0.000 2.383 33 V HA 0.278 4.396 4.120 -0.004 0.000 0.275 33 V C 0.410 176.241 176.094 -0.440 0.000 1.036 33 V CA -0.838 61.032 62.300 -0.716 0.000 0.889 33 V CB 0.488 31.782 31.823 -0.883 0.000 0.985 33 V HN 0.816 nan 8.190 nan 0.000 0.459 34 H N 2.265 121.246 119.070 -0.148 0.000 2.496 34 H HA 0.693 5.247 4.556 -0.004 0.000 0.342 34 H C 0.446 175.741 175.328 -0.055 0.000 1.170 34 H CA 0.078 56.081 56.048 -0.074 0.000 1.274 34 H CB 1.900 31.643 29.762 -0.031 0.000 1.538 34 H HN 0.793 nan 8.280 nan 0.000 0.542 38 Q N 1.492 121.323 119.800 0.052 0.000 2.289 38 Q HA 0.405 4.743 4.340 -0.004 0.000 0.273 38 Q C -0.116 175.930 176.000 0.076 0.000 1.029 38 Q CA -0.328 55.511 55.803 0.061 0.000 0.896 38 Q CB 0.569 29.344 28.738 0.062 0.000 1.182 38 Q HN 0.560 nan 8.270 nan 0.000 0.385 39 L N 3.344 124.611 121.223 0.074 0.000 2.361 39 L HA 0.467 4.805 4.340 -0.004 0.000 0.278 39 L C -0.542 176.404 176.870 0.126 0.000 1.113 39 L CA 0.115 55.010 54.840 0.091 0.000 0.849 39 L CB 0.431 42.515 42.059 0.041 0.000 1.155 39 L HN 0.731 nan 8.230 nan 0.000 0.452 40 L N 4.914 126.229 121.223 0.153 0.000 2.334 40 L HA 0.296 4.634 4.340 -0.004 0.000 0.272 40 L C 0.797 177.812 176.870 0.242 0.000 1.020 40 L CA -0.675 54.275 54.840 0.183 0.000 0.812 40 L CB 1.284 43.432 42.059 0.149 0.000 1.264 40 L HN 0.645 nan 8.230 nan 0.000 0.439 41 F N 1.605 121.639 119.950 0.140 0.000 2.120 41 F HA -0.250 4.275 4.527 -0.004 0.000 0.300 41 F C 2.466 178.373 175.800 0.178 0.000 1.095 41 F CA 1.712 59.824 58.000 0.188 0.000 1.249 41 F CB -0.094 38.985 39.000 0.133 0.000 0.995 41 F HN 0.507 nan 8.300 nan 0.000 0.480 42 R N 1.125 121.644 120.500 0.030 0.000 2.096 42 R HA -0.150 4.187 4.340 -0.004 0.000 0.235 42 R C 1.859 178.115 176.300 -0.074 0.000 1.127 42 R CA 2.072 58.124 56.100 -0.079 0.000 0.968 42 R CB -1.093 29.229 30.300 0.037 0.000 0.861 42 R HN 0.326 nan 8.270 nan 0.000 0.440 43 D N -0.679 119.732 120.400 0.018 0.000 2.144 43 D HA -0.117 4.520 4.640 -0.004 0.000 0.199 43 D C 1.874 178.169 176.300 -0.009 0.000 0.984 43 D CA 1.398 55.422 54.000 0.041 0.000 0.834 43 D CB -0.166 40.736 40.800 0.171 0.000 0.955 43 D HN 0.110 nan 8.370 nan 0.000 0.465 44 V N 1.348 121.291 119.914 0.049 0.000 2.307 44 V HA -0.200 3.918 4.120 -0.004 0.000 0.245 44 V C 2.691 178.694 176.094 -0.152 0.000 1.045 44 V CA 1.071 63.382 62.300 0.017 0.000 1.024 44 V CB -0.512 31.330 31.823 0.032 0.000 0.651 44 V HN 0.192 nan 8.190 nan 0.000 0.449 45 L N -0.180 120.922 121.223 -0.202 0.000 2.079 45 L HA -0.199 4.139 4.340 -0.004 0.000 0.210 45 L C 2.395 179.165 176.870 -0.166 0.000 1.081 45 L CA 1.562 56.285 54.840 -0.195 0.000 0.752 45 L CB -0.813 41.070 42.059 -0.293 0.000 0.896 45 L HN 0.348 nan 8.230 nan 0.000 0.433 46 D N -0.191 120.106 120.400 -0.172 0.000 2.097 46 D HA -0.147 4.491 4.640 -0.004 0.000 0.195 46 D C 2.324 178.482 176.300 -0.237 0.000 0.989 46 D CA 1.117 55.016 54.000 -0.168 0.000 0.827 46 D CB -0.183 40.534 40.800 -0.139 0.000 0.966 46 D HN 0.087 nan 8.370 nan 0.000 0.456 47 V N 1.127 120.822 119.914 -0.365 0.000 2.358 47 V HA -0.196 3.922 4.120 -0.004 0.000 0.246 47 V C 2.507 178.401 176.094 -0.334 0.000 1.047 47 V CA 1.021 63.010 62.300 -0.518 0.000 1.035 47 V CB -0.361 30.818 31.823 -1.072 0.000 0.658 47 V HN 0.187 nan 8.190 nan 0.000 0.452 48 I N 0.994 121.414 120.570 -0.249 0.000 2.208 48 I HA -0.192 3.976 4.170 -0.004 0.000 0.245 48 I C 2.621 178.667 176.117 -0.119 0.000 1.097 48 I CA 1.798 63.005 61.300 -0.155 0.000 1.363 48 I CB -1.015 36.926 38.000 -0.098 0.000 1.051 48 I HN 0.412 nan 8.210 nan 0.000 0.413 49 G N 0.116 108.846 108.800 -0.117 0.000 2.450 49 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.220 49 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.220 49 G C 1.574 176.417 174.900 -0.095 0.000 1.130 49 G CA 0.479 45.526 45.100 -0.089 0.000 0.760 49 G HN 0.452 nan 8.290 nan 0.000 0.557 50 Q N -0.356 119.365 119.800 -0.130 0.000 2.083 50 Q HA 0.012 4.350 4.340 -0.004 0.000 0.198 50 Q C 2.774 178.709 176.000 -0.108 0.000 0.969 50 Q CA 1.125 56.854 55.803 -0.125 0.000 0.838 50 Q CB -0.143 28.494 28.738 -0.168 0.000 0.900 50 Q HN 0.393 nan 8.270 nan 0.000 0.436 51 V N 0.703 120.544 119.914 -0.122 0.000 2.488 51 V HA -0.096 4.022 4.120 -0.004 0.000 0.246 51 V C 1.158 177.214 176.094 -0.064 0.000 1.046 51 V CA 1.132 63.374 62.300 -0.097 0.000 1.053 51 V CB 0.011 31.767 31.823 -0.111 0.000 0.679 51 V HN 0.262 nan 8.190 nan 0.000 0.458 52 L N 1.791 122.978 121.223 -0.059 0.000 2.581 52 L HA 0.288 4.626 4.340 -0.004 0.000 0.241 52 L C -1.583 175.268 176.870 -0.033 0.000 1.265 52 L CA -0.933 53.885 54.840 -0.036 0.000 0.954 52 L CB 1.308 43.353 42.059 -0.023 0.000 1.269 52 L HN 0.159 nan 8.230 nan 0.000 0.475 53 P HA -0.089 nan 4.420 nan 0.000 0.229 53 P C 0.696 177.983 177.300 -0.021 0.000 1.160 53 P CA 0.974 64.055 63.100 -0.032 0.000 0.777 53 P CB 0.473 32.153 31.700 -0.033 0.000 0.814 54 E N -0.507 119.684 120.200 -0.015 0.000 2.479 54 E HA 0.244 4.592 4.350 -0.004 0.000 0.193 54 E C 0.654 177.252 176.600 -0.003 0.000 1.049 54 E CA -0.244 56.151 56.400 -0.008 0.000 0.870 54 E CB 0.311 30.007 29.700 -0.006 0.000 0.944 54 E HN 0.196 nan 8.360 nan 0.000 0.492 55 A N 1.068 123.886 122.820 -0.003 0.000 2.306 55 A HA 0.372 4.689 4.320 -0.004 0.000 0.330 55 A C -0.137 177.450 177.584 0.004 0.000 1.146 55 A CA -0.415 51.625 52.037 0.005 0.000 0.827 55 A CB 1.435 20.442 19.000 0.011 0.000 1.178 55 A HN -0.025 nan 8.150 nan 0.000 0.490 56 T N 1.405 115.966 114.554 0.012 0.000 2.733 56 T HA 0.523 4.871 4.350 -0.004 0.000 0.294 56 T C -0.478 174.238 174.700 0.026 0.000 0.956 56 T CA 0.024 62.133 62.100 0.014 0.000 0.987 56 T CB -0.300 68.577 68.868 0.016 0.000 0.920 56 T HN 0.557 nan 8.240 nan 0.000 0.470 57 T N 4.069 118.639 114.554 0.026 0.000 2.791 57 T HA 0.396 4.744 4.350 -0.004 0.000 0.288 57 T C 1.136 175.866 174.700 0.050 0.000 0.999 57 T CA -0.708 61.421 62.100 0.049 0.000 0.952 57 T CB 1.320 70.216 68.868 0.047 0.000 0.938 57 T HN 0.731 nan 8.240 nan 0.000 0.444 58 T N -0.539 114.061 114.554 0.077 0.000 3.040 58 T HA 0.694 5.042 4.350 -0.004 0.000 0.266 58 T C 0.445 175.251 174.700 0.176 0.000 1.005 58 T CA -0.083 62.074 62.100 0.095 0.000 0.906 58 T CB 0.416 69.334 68.868 0.083 0.000 1.082 58 T HN 0.734 nan 8.240 nan 0.000 0.531 59 A N 1.157 124.084 122.820 0.177 0.000 2.536 59 A HA 0.816 5.134 4.320 -0.004 0.000 0.293 59 A C -1.962 175.765 177.584 0.240 0.000 1.119 59 A CA -1.239 50.902 52.037 0.174 0.000 0.654 59 A CB 0.787 19.833 19.000 0.075 0.000 1.291 59 A HN 0.658 nan 8.150 nan 0.000 0.439 60 F N -1.667 118.422 119.950 0.233 0.000 2.668 60 F HA 0.821 5.346 4.527 -0.002 0.000 0.309 60 F C -0.721 175.220 175.800 0.235 0.000 1.117 60 F CA -0.766 57.358 58.000 0.208 0.000 0.951 60 F CB 1.068 40.179 39.000 0.185 0.000 1.323 60 F HN 0.580 nan 8.300 nan 0.000 0.451 61 E N 0.738 121.228 120.200 0.483 0.000 2.221 61 E HA 0.522 4.870 4.350 -0.004 0.000 0.268 61 E C -1.711 175.257 176.600 0.613 0.000 0.933 61 E CA -1.007 55.616 56.400 0.372 0.000 0.809 61 E CB 2.605 32.416 29.700 0.185 0.000 1.190 61 E HN 0.704 nan 8.360 nan 0.000 0.406 62 Y N -1.803 118.698 120.300 0.334 0.000 2.634 62 Y HA 0.565 5.113 4.550 -0.003 0.000 0.340 62 Y C -0.699 175.334 175.900 0.221 0.000 1.058 62 Y CA -1.291 57.011 58.100 0.337 0.000 1.081 62 Y CB 1.092 39.727 38.460 0.291 0.000 1.295 62 Y HN 0.279 nan 8.280 nan 0.000 0.487 63 E N 2.330 122.730 120.200 0.334 0.000 2.174 63 E HA 0.147 4.495 4.350 -0.004 0.000 0.282 63 E C -0.976 175.740 176.600 0.193 0.000 0.992 63 E CA -0.866 55.617 56.400 0.138 0.000 0.803 63 E CB 1.031 30.835 29.700 0.173 0.000 1.090 63 E HN 0.682 nan 8.360 nan 0.000 0.396 64 D N 2.452 122.804 120.400 -0.079 0.000 2.447 64 D HA -0.095 4.543 4.640 -0.004 0.000 0.265 64 D C 1.064 177.327 176.300 -0.062 0.000 1.250 64 D CA -0.276 53.588 54.000 -0.227 0.000 1.046 64 D CB 0.509 41.093 40.800 -0.361 0.000 1.095 64 D HN 0.457 nan 8.370 nan 0.000 0.555 65 E N -0.309 119.810 120.200 -0.135 0.000 2.338 65 E HA -0.197 4.151 4.350 -0.004 0.000 0.197 65 E C 0.179 176.803 176.600 0.040 0.000 1.007 65 E CA 0.962 57.416 56.400 0.089 0.000 0.849 65 E CB -0.337 29.436 29.700 0.123 0.000 0.774 65 E HN 0.417 nan 8.360 nan 0.000 0.506 66 D N 0.458 120.847 120.400 -0.019 0.000 2.349 66 D HA 0.111 4.748 4.640 -0.004 0.000 0.215 66 D C 1.192 177.484 176.300 -0.013 0.000 1.016 66 D CA 1.031 55.020 54.000 -0.017 0.000 0.870 66 D CB 0.504 41.279 40.800 -0.041 0.000 0.917 66 D HN 0.442 nan 8.370 nan 0.000 0.524 67 G N 1.115 109.913 108.800 -0.003 0.000 2.179 67 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.260 67 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.260 67 G C -0.178 174.696 174.900 -0.045 0.000 0.977 67 G CA -0.108 44.990 45.100 -0.003 0.000 0.641 67 G HN 0.212 nan 8.290 nan 0.000 0.533 68 D N 0.713 121.067 120.400 -0.077 0.000 2.389 68 D HA 0.365 5.003 4.640 -0.004 0.000 0.247 68 D C 0.918 177.124 176.300 -0.157 0.000 1.128 68 D CA -0.074 53.859 54.000 -0.111 0.000 0.884 68 D CB 0.557 41.285 40.800 -0.120 0.000 1.194 68 D HN 0.094 nan 8.370 nan 0.000 0.441 69 R N 2.186 122.594 120.500 -0.153 0.000 2.267 69 R HA 0.275 4.612 4.340 -0.004 0.000 0.319 69 R C -0.186 175.978 176.300 -0.226 0.000 1.067 69 R CA -0.432 55.560 56.100 -0.179 0.000 0.936 69 R CB 0.565 30.776 30.300 -0.149 0.000 1.006 69 R HN 0.364 nan 8.270 nan 0.000 0.452 70 I N 2.973 123.322 120.570 -0.369 0.000 2.362 70 I HA 0.182 4.350 4.170 -0.004 0.000 0.289 70 I C 0.461 176.413 176.117 -0.276 0.000 0.994 70 I CA -0.536 60.500 61.300 -0.439 0.000 1.158 70 I CB 1.531 38.996 38.000 -0.892 0.000 1.315 70 I HN 0.306 nan 8.210 nan 0.000 0.451 71 T N 5.802 120.265 114.554 -0.151 0.000 2.817 71 T HA 0.454 4.802 4.350 -0.004 0.000 0.293 71 T C 0.210 174.843 174.700 -0.112 0.000 0.964 71 T CA -0.319 61.726 62.100 -0.090 0.000 1.085 71 T CB 1.556 70.380 68.868 -0.073 0.000 0.921 71 T HN 0.260 nan 8.240 nan 0.000 0.502 72 V N 5.089 124.881 119.914 -0.203 0.000 2.384 72 V HA 0.422 4.540 4.120 -0.004 0.000 0.287 72 V C 0.770 176.588 176.094 -0.460 0.000 1.020 72 V CA -0.609 61.486 62.300 -0.341 0.000 0.850 72 V CB 1.403 32.944 31.823 -0.469 0.000 0.987 72 V HN 0.840 nan 8.190 nan 0.000 0.436 73 R N 2.361 122.545 120.500 -0.526 0.000 2.549 73 R HA 0.334 4.672 4.340 -0.004 0.000 0.344 73 R C 0.148 175.785 176.300 -1.104 0.000 0.979 73 R CA 0.129 55.863 56.100 -0.609 0.000 1.140 73 R CB 1.079 31.231 30.300 -0.247 0.000 1.377 73 R HN 0.792 nan 8.270 nan 0.000 0.541 74 S N -1.861 113.050 115.700 -1.314 0.000 2.611 74 S HA 0.203 4.671 4.470 -0.004 0.000 0.268 74 S C -0.215 174.057 174.600 -0.546 0.000 1.156 74 S CA -0.963 56.721 58.200 -0.861 0.000 0.817 74 S CB 1.592 64.573 63.200 -0.366 0.000 1.122 74 S HN -0.130 nan 8.310 nan 0.000 0.466 75 D N 1.274 121.562 120.400 -0.186 0.000 2.117 75 D HA -0.139 4.499 4.640 -0.004 0.000 0.197 75 D C 1.893 178.186 176.300 -0.011 0.000 0.987 75 D CA 1.940 55.945 54.000 0.008 0.000 0.829 75 D CB -0.079 40.765 40.800 0.073 0.000 0.961 75 D HN 0.874 nan 8.370 nan 0.000 0.460 76 E N 1.356 121.530 120.200 -0.044 0.000 2.077 76 E HA -0.202 4.146 4.350 -0.004 0.000 0.193 76 E C 1.692 178.280 176.600 -0.019 0.000 0.989 76 E CA 0.988 57.375 56.400 -0.020 0.000 0.800 76 E CB -0.389 29.297 29.700 -0.024 0.000 0.746 76 E HN 0.308 nan 8.360 nan 0.000 0.452 77 E N 0.532 120.693 120.200 -0.065 0.000 2.106 77 E HA -0.132 4.216 4.350 -0.004 0.000 0.192 77 E C 2.121 178.735 176.600 0.024 0.000 0.984 77 E CA 1.170 57.550 56.400 -0.033 0.000 0.806 77 E CB -0.162 29.474 29.700 -0.106 0.000 0.750 77 E HN 0.304 nan 8.360 nan 0.000 0.458 78 M N 0.687 120.298 119.600 0.019 0.000 2.159 78 M HA -0.192 4.286 4.480 -0.004 0.000 0.263 78 M C 1.527 177.866 176.300 0.066 0.000 1.063 78 M CA 1.355 56.724 55.300 0.116 0.000 1.110 78 M CB 0.174 32.927 32.600 0.255 0.000 1.374 78 M HN -0.133 nan 8.290 nan 0.000 0.411 79 K N 0.675 121.111 120.400 0.060 0.000 2.057 79 K HA -0.014 4.304 4.320 -0.004 0.000 0.207 79 K C 1.907 178.540 176.600 0.055 0.000 1.049 79 K CA 1.660 57.983 56.287 0.061 0.000 0.931 79 K CB -1.015 31.522 32.500 0.062 0.000 0.714 79 K HN 0.430 nan 8.250 nan 0.000 0.440 80 A N 0.826 123.680 122.820 0.057 0.000 1.933 80 A HA -0.168 4.150 4.320 -0.004 0.000 0.218 80 A C 2.214 179.844 177.584 0.078 0.000 1.175 80 A CA 1.798 53.884 52.037 0.081 0.000 0.628 80 A CB -0.510 18.545 19.000 0.090 0.000 0.814 80 A HN 0.370 nan 8.150 nan 0.000 0.444 81 M N -0.459 119.130 119.600 -0.018 0.000 2.065 81 M HA -0.156 4.322 4.480 -0.004 0.000 0.259 81 M C 1.958 178.148 176.300 -0.184 0.000 1.069 81 M CA 1.894 57.007 55.300 -0.311 0.000 1.110 81 M CB -0.309 31.931 32.600 -0.599 0.000 1.328 81 M HN 0.417 nan 8.290 nan 0.000 0.405 82 L N -0.804 120.325 121.223 -0.157 0.000 2.046 82 L HA -0.203 4.135 4.340 -0.004 0.000 0.208 82 L C 2.710 179.442 176.870 -0.229 0.000 1.077 82 L CA 1.408 56.073 54.840 -0.293 0.000 0.747 82 L CB -0.808 41.136 42.059 -0.190 0.000 0.896 82 L HN 0.419 nan 8.230 nan 0.000 0.432 83 S N -0.834 114.886 115.700 0.032 0.000 2.356 83 S HA -0.266 4.202 4.470 -0.004 0.000 0.223 83 S C 2.070 176.744 174.600 0.123 0.000 1.032 83 S CA 1.348 59.634 58.200 0.142 0.000 1.005 83 S CB -0.382 62.901 63.200 0.139 0.000 0.867 83 S HN 0.478 nan 8.310 nan 0.000 0.449 84 Y N 1.038 121.347 120.300 0.015 0.000 2.081 84 Y HA -0.239 4.309 4.550 -0.003 0.000 0.280 84 Y C 2.116 178.027 175.900 0.018 0.000 1.163 84 Y CA 2.172 60.293 58.100 0.035 0.000 1.135 84 Y CB -1.321 37.183 38.460 0.074 0.000 0.970 84 Y HN 0.466 nan 8.280 nan 0.000 0.498 85 Y N -0.210 119.817 120.300 -0.455 0.000 2.128 85 Y HA -0.341 4.207 4.550 -0.004 0.000 0.284 85 Y C 2.158 177.854 175.900 -0.340 0.000 1.154 85 Y CA 2.213 59.995 58.100 -0.530 0.000 1.149 85 Y CB -1.169 36.984 38.460 -0.511 0.000 0.976 85 Y HN 0.221 nan 8.280 nan 0.000 0.505 86 Y N -0.328 119.841 120.300 -0.218 0.000 2.181 86 Y HA -0.215 4.333 4.550 -0.003 0.000 0.288 86 Y C 2.897 178.640 175.900 -0.260 0.000 1.146 86 Y CA 1.441 59.388 58.100 -0.255 0.000 1.164 86 Y CB -1.251 37.158 38.460 -0.085 0.000 0.982 86 Y HN 0.076 nan 8.280 nan 0.000 0.515 87 S N -0.657 115.017 115.700 -0.043 0.000 2.370 87 S HA -0.208 4.260 4.470 -0.004 0.000 0.226 87 S C 2.102 176.609 174.600 -0.154 0.000 1.033 87 S CA 1.906 60.066 58.200 -0.067 0.000 1.011 87 S CB -0.615 62.581 63.200 -0.007 0.000 0.852 87 S HN 0.539 nan 8.310 nan 0.000 0.457 88 T N 1.878 116.248 114.554 -0.307 0.000 2.737 88 T HA -0.042 4.306 4.350 -0.004 0.000 0.265 88 T C 1.963 176.489 174.700 -0.290 0.000 1.038 88 T CA 1.211 63.118 62.100 -0.321 0.000 1.144 88 T CB -0.462 68.118 68.868 -0.480 0.000 0.866 88 T HN 0.190 nan 8.240 nan 0.000 0.434 89 V N 1.539 121.200 119.914 -0.421 0.000 2.287 89 V HA -0.257 3.861 4.120 -0.004 0.000 0.248 89 V C 2.893 178.879 176.094 -0.180 0.000 1.053 89 V CA 1.926 64.024 62.300 -0.338 0.000 1.027 89 V CB -0.875 30.696 31.823 -0.420 0.000 0.646 89 V HN 0.417 nan 8.190 nan 0.000 0.447 90 M N -0.403 119.110 119.600 -0.145 0.000 2.082 90 M HA -0.187 4.291 4.480 -0.004 0.000 0.258 90 M C 2.637 178.893 176.300 -0.074 0.000 1.069 90 M CA 2.247 57.493 55.300 -0.090 0.000 1.102 90 M CB -1.721 30.838 32.600 -0.068 0.000 1.336 90 M HN 0.848 nan 8.290 nan 0.000 0.404 91 E N -0.577 119.577 120.200 -0.077 0.000 2.077 91 E HA -0.264 4.084 4.350 -0.004 0.000 0.193 91 E C 1.705 178.274 176.600 -0.052 0.000 0.989 91 E CA 1.807 58.175 56.400 -0.053 0.000 0.800 91 E CB -0.907 28.766 29.700 -0.046 0.000 0.746 91 E HN 0.871 nan 8.360 nan 0.000 0.452 92 Q N -0.427 119.331 119.800 -0.070 0.000 2.084 92 Q HA -0.200 4.138 4.340 -0.004 0.000 0.202 92 Q C 2.621 178.592 176.000 -0.047 0.000 0.978 92 Q CA 1.790 57.559 55.803 -0.057 0.000 0.844 92 Q CB -0.115 28.579 28.738 -0.072 0.000 0.898 92 Q HN 0.696 nan 8.270 nan 0.000 0.426 93 Q N -0.217 119.550 119.800 -0.056 0.000 2.020 93 Q HA -0.161 4.177 4.340 -0.004 0.000 0.202 93 Q C 2.285 178.265 176.000 -0.034 0.000 0.982 93 Q CA 1.690 57.467 55.803 -0.044 0.000 0.838 93 Q CB -0.199 28.509 28.738 -0.050 0.000 0.899 93 Q HN 0.202 nan 8.270 nan 0.000 0.423 94 V N 2.062 121.955 119.914 -0.034 0.000 2.231 94 V HA -0.284 3.833 4.120 -0.004 0.000 0.248 94 V C 1.592 177.674 176.094 -0.020 0.000 1.054 94 V CA 1.952 64.237 62.300 -0.026 0.000 1.015 94 V CB -0.540 31.268 31.823 -0.025 0.000 0.638 94 V HN 0.436 nan 8.190 nan 0.000 0.444 95 N N 0.079 118.767 118.700 -0.020 0.000 2.461 95 N HA 0.055 4.792 4.740 -0.004 0.000 0.188 95 N C 1.393 176.895 175.510 -0.013 0.000 1.134 95 N CA 1.003 54.044 53.050 -0.014 0.000 0.878 95 N CB 0.553 39.032 38.487 -0.012 0.000 0.972 95 N HN 0.658 nan 8.380 nan 0.000 0.456 96 G N 0.097 108.887 108.800 -0.016 0.000 2.198 96 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.257 96 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.257 96 G C 0.173 175.066 174.900 -0.012 0.000 1.042 96 G CA 0.686 45.778 45.100 -0.014 0.000 0.791 96 G HN 0.726 nan 8.290 nan 0.000 0.502 97 Q N -1.745 118.046 119.800 -0.015 0.000 2.221 97 Q HA 0.999 5.337 4.340 -0.004 0.000 0.242 97 Q C 0.877 176.869 176.000 -0.013 0.000 0.940 97 Q CA 0.070 55.867 55.803 -0.011 0.000 0.896 97 Q CB 0.628 29.360 28.738 -0.011 0.000 1.226 97 Q HN 2.219 nan 8.270 nan 0.000 0.463 98 L N 0.704 121.924 121.223 -0.006 0.000 2.513 98 L HA 0.535 4.873 4.340 -0.004 0.000 0.272 98 L C 0.623 177.489 176.870 -0.007 0.000 1.187 98 L CA -0.328 54.511 54.840 -0.003 0.000 0.895 98 L CB -0.591 41.471 42.059 0.005 0.000 1.147 98 L HN 0.791 nan 8.230 nan 0.000 0.483 99 I N 1.835 122.399 120.570 -0.010 0.000 2.416 99 I HA 0.401 4.569 4.170 -0.004 0.000 0.288 99 I C 0.664 176.793 176.117 0.019 0.000 1.051 99 I CA -0.749 60.543 61.300 -0.014 0.000 1.375 99 I CB 0.453 38.438 38.000 -0.024 0.000 1.407 99 I HN 0.936 nan 8.210 nan 0.000 0.516 100 E N 5.634 125.861 120.200 0.045 0.000 2.212 100 E HA 0.496 4.844 4.350 -0.004 0.000 0.270 100 E C -2.334 174.357 176.600 0.152 0.000 0.956 100 E CA -1.308 55.138 56.400 0.077 0.000 0.825 100 E CB 1.745 31.491 29.700 0.077 0.000 1.167 100 E HN 0.764 nan 8.360 nan 0.000 0.400 101 P HA 0.177 nan 4.420 nan 0.000 0.274 101 P C -0.539 176.718 177.300 -0.072 0.000 1.260 101 P CA -0.655 62.457 63.100 0.021 0.000 0.793 101 P CB 0.435 32.097 31.700 -0.064 0.000 1.048 102 L N 1.002 121.935 121.223 -0.484 0.000 2.325 102 L HA 0.221 4.558 4.340 -0.004 0.000 0.284 102 L C 0.293 176.981 176.870 -0.304 0.000 1.089 102 L CA 0.008 54.480 54.840 -0.613 0.000 0.836 102 L CB -0.669 40.679 42.059 -1.185 0.000 1.184 102 L HN 0.322 nan 8.230 nan 0.000 0.444 103 Q N 5.414 125.128 119.800 -0.143 0.000 2.267 103 Q HA 0.588 4.926 4.340 -0.004 0.000 0.255 103 Q C -0.751 175.134 176.000 -0.191 0.000 0.923 103 Q CA -0.413 55.270 55.803 -0.201 0.000 0.925 103 Q CB 1.010 29.663 28.738 -0.141 0.000 1.195 103 Q HN 0.772 nan 8.270 nan 0.000 0.417 104 I N -0.285 120.067 120.570 -0.364 0.000 2.892 104 I HA 0.599 4.767 4.170 -0.004 0.000 0.306 104 I C -1.390 174.456 176.117 -0.451 0.000 1.078 104 I CA -1.239 59.947 61.300 -0.191 0.000 1.032 104 I CB 1.860 39.747 38.000 -0.189 0.000 1.229 104 I HN 0.481 nan 8.210 nan 0.000 0.435 105 F N 3.013 123.060 119.950 0.162 0.000 2.513 105 F HA 0.543 5.069 4.527 -0.003 0.000 0.358 105 F C -2.413 173.489 175.800 0.170 0.000 1.118 105 F CA -2.130 55.947 58.000 0.127 0.000 1.037 105 F CB 1.314 40.378 39.000 0.106 0.000 1.276 105 F HN 0.196 nan 8.300 nan 0.000 0.446 106 P HA 0.126 nan 4.420 nan 0.000 0.269 106 P C -0.546 176.879 177.300 0.208 0.000 1.211 106 P CA -0.129 63.104 63.100 0.223 0.000 0.781 106 P CB 0.695 32.462 31.700 0.112 0.000 0.877 107 R N 0.798 121.407 120.500 0.181 0.000 2.535 107 R HA 0.581 4.919 4.340 -0.004 0.000 0.274 107 R C -0.544 175.815 176.300 0.098 0.000 1.090 107 R CA -0.749 55.433 56.100 0.137 0.000 0.930 107 R CB 2.071 32.458 30.300 0.144 0.000 1.223 107 R HN 0.585 nan 8.270 nan 0.000 0.441 108 A N 0.000 122.862 122.820 0.070 0.000 2.254 108 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 108 A CA 0.000 52.068 52.037 0.052 0.000 0.836 108 A CB 0.000 19.023 19.000 0.038 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486