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 2y0s_1_U DATA FIRST_RESID 3 DATA SEQUENCE SVYIVEEHYI PYSVAKKLLS DVIKSGSSSN LLQRTYDYLN SVEKCDAESA DATA SEQUENCE QKVVEELSSI ISREDVRAVL ASICPITPDE VRSILIMDSN 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.537 174.600 -0.106 0.000 1.055 3 S CA 0.000 58.135 58.200 -0.109 0.000 1.107 3 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 4 V N 3.876 123.671 119.914 -0.198 0.000 2.791 4 V HA 0.379 4.499 4.120 -0.000 0.000 0.258 4 V C -1.934 174.078 176.094 -0.137 0.000 0.875 4 V CA -0.427 61.804 62.300 -0.116 0.000 0.922 4 V CB 0.011 31.785 31.823 -0.081 0.000 1.034 4 V HN 0.910 nan 8.190 nan 0.000 0.492 5 Y N 5.046 125.341 120.300 -0.009 0.000 2.637 5 Y HA 0.390 4.940 4.550 0.000 0.000 0.350 5 Y C 0.674 176.567 175.900 -0.012 0.000 1.069 5 Y CA -0.040 58.054 58.100 -0.010 0.000 1.397 5 Y CB 0.325 38.781 38.460 -0.008 0.000 1.163 5 Y HN 0.457 nan 8.280 nan 0.000 0.527 6 I N 4.402 125.030 120.570 0.097 0.000 2.452 6 I HA -0.016 4.154 4.170 -0.000 0.000 0.287 6 I C 0.997 177.146 176.117 0.054 0.000 1.079 6 I CA 0.224 61.553 61.300 0.049 0.000 1.387 6 I CB 0.824 38.831 38.000 0.012 0.000 1.404 6 I HN 0.594 nan 8.210 nan 0.000 0.522 7 V N 3.246 123.181 119.914 0.034 0.000 3.570 7 V HA 0.389 4.509 4.120 -0.000 0.000 0.257 7 V C 0.521 176.608 176.094 -0.011 0.000 1.272 7 V CA 0.640 62.951 62.300 0.019 0.000 1.079 7 V CB 0.267 32.104 31.823 0.023 0.000 0.829 7 V HN 0.672 nan 8.190 nan 0.000 0.454 8 E N 0.812 120.998 120.200 -0.024 0.000 2.317 8 E HA 0.542 4.892 4.350 -0.000 0.000 0.270 8 E C -1.195 175.343 176.600 -0.102 0.000 0.885 8 E CA -0.274 56.083 56.400 -0.071 0.000 0.760 8 E CB 2.247 31.937 29.700 -0.016 0.000 1.227 8 E HN 0.476 nan 8.360 nan 0.000 0.434 9 E N 1.837 121.929 120.200 -0.180 0.000 3.132 9 E HA 0.202 4.552 4.350 -0.000 0.000 0.241 9 E C -1.055 175.433 176.600 -0.185 0.000 1.196 9 E CA -0.135 56.170 56.400 -0.159 0.000 0.869 9 E CB 0.650 30.317 29.700 -0.055 0.000 1.387 9 E HN 0.396 nan 8.360 nan 0.000 0.393 10 H N -0.150 118.868 119.070 -0.086 0.000 2.502 10 H HA 0.357 4.913 4.556 -0.000 0.000 0.338 10 H C -1.028 174.205 175.328 -0.157 0.000 1.155 10 H CA -0.408 55.631 56.048 -0.014 0.000 1.237 10 H CB 1.212 30.971 29.762 -0.004 0.000 1.534 10 H HN 0.258 nan 8.280 nan 0.000 0.523 11 Y N 1.423 121.814 120.300 0.152 0.000 2.341 11 Y HA 0.319 4.869 4.550 -0.000 0.000 0.338 11 Y C -0.350 175.576 175.900 0.043 0.000 0.965 11 Y CA -0.637 57.504 58.100 0.068 0.000 1.108 11 Y CB 0.933 39.422 38.460 0.049 0.000 1.180 11 Y HN 0.361 nan 8.280 nan 0.000 0.458 12 I N 6.550 127.180 120.570 0.100 0.000 2.331 12 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 12 I C -2.065 174.075 176.117 0.037 0.000 0.998 12 I CA -2.074 59.254 61.300 0.046 0.000 1.267 12 I CB 1.084 39.079 38.000 -0.008 0.000 1.386 12 I HN 0.393 nan 8.210 nan 0.000 0.476 13 P HA 0.073 nan 4.420 nan 0.000 0.274 13 P C 0.144 177.497 177.300 0.088 0.000 1.237 13 P CA -0.139 63.024 63.100 0.105 0.000 0.793 13 P CB 0.667 32.437 31.700 0.118 0.000 0.977 14 Y N 0.490 120.819 120.300 0.049 0.000 2.151 14 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 14 Y C 2.853 178.763 175.900 0.016 0.000 1.166 14 Y CA 2.572 60.699 58.100 0.046 0.000 1.163 14 Y CB -1.204 37.275 38.460 0.031 0.000 0.974 14 Y HN 0.395 nan 8.280 nan 0.000 0.511 15 S N -1.341 114.456 115.700 0.161 0.000 2.371 15 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 15 S C 2.024 176.649 174.600 0.043 0.000 1.029 15 S CA 0.967 59.211 58.200 0.074 0.000 0.978 15 S CB -0.993 62.238 63.200 0.051 0.000 0.833 15 S HN 0.257 nan 8.310 nan 0.000 0.466 16 V N 1.789 121.728 119.914 0.042 0.000 3.217 16 V HA 0.255 4.375 4.120 -0.000 0.000 0.264 16 V C 2.476 178.580 176.094 0.016 0.000 1.135 16 V CA 0.969 63.282 62.300 0.022 0.000 1.142 16 V CB -0.768 31.065 31.823 0.016 0.000 0.754 16 V HN 0.589 nan 8.190 nan 0.000 0.484 17 A N -0.453 122.378 122.820 0.019 0.000 2.125 17 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 17 A C 2.183 179.782 177.584 0.024 0.000 1.156 17 A CA 1.592 53.638 52.037 0.014 0.000 0.671 17 A CB -0.363 18.641 19.000 0.007 0.000 0.794 17 A HN 0.585 nan 8.150 nan 0.000 0.459 18 K N 0.093 120.504 120.400 0.018 0.000 2.002 18 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 18 K C 1.035 177.652 176.600 0.029 0.000 1.048 18 K CA 1.379 57.673 56.287 0.011 0.000 0.930 18 K CB -0.157 32.332 32.500 -0.019 0.000 0.714 18 K HN 0.312 nan 8.250 nan 0.000 0.438 19 K N 0.915 121.327 120.400 0.020 0.000 2.706 19 K HA -0.001 4.319 4.320 -0.000 0.000 0.217 19 K C 0.631 177.244 176.600 0.022 0.000 1.019 19 K CA 0.171 56.471 56.287 0.023 0.000 1.181 19 K CB 0.200 32.708 32.500 0.014 0.000 0.940 19 K HN 0.022 nan 8.250 nan 0.000 0.491 20 L N -1.384 119.856 121.223 0.028 0.000 2.806 20 L HA 0.077 4.417 4.340 -0.000 0.000 0.242 20 L C 1.023 177.915 176.870 0.036 0.000 1.068 20 L CA 0.446 55.300 54.840 0.023 0.000 0.923 20 L CB 0.324 42.390 42.059 0.012 0.000 1.364 20 L HN 0.033 nan 8.230 nan 0.000 0.511 21 L N -0.595 120.662 121.223 0.056 0.000 2.592 21 L HA 0.130 4.470 4.340 -0.000 0.000 0.227 21 L C 2.085 179.019 176.870 0.108 0.000 1.127 21 L CA 0.873 55.760 54.840 0.078 0.000 0.884 21 L CB -0.279 41.839 42.059 0.099 0.000 1.065 21 L HN 0.278 nan 8.230 nan 0.000 0.457 22 S N -2.954 112.809 115.700 0.104 0.000 2.492 22 S HA 0.009 4.479 4.470 -0.000 0.000 0.218 22 S C 1.328 175.964 174.600 0.060 0.000 1.016 22 S CA 0.080 58.349 58.200 0.115 0.000 0.916 22 S CB -0.087 63.194 63.200 0.135 0.000 0.791 22 S HN 0.253 nan 8.310 nan 0.000 0.513 23 D N 1.704 122.130 120.400 0.044 0.000 2.312 23 D HA 0.031 4.671 4.640 -0.000 0.000 0.211 23 D C 1.726 178.036 176.300 0.018 0.000 0.964 23 D CA 0.408 54.424 54.000 0.026 0.000 0.877 23 D CB -0.152 40.660 40.800 0.020 0.000 0.924 23 D HN 0.350 nan 8.370 nan 0.000 0.515 24 V N 0.666 120.592 119.914 0.019 0.000 3.217 24 V HA -0.036 4.084 4.120 -0.000 0.000 0.264 24 V C 0.666 176.758 176.094 -0.003 0.000 1.135 24 V CA 0.619 62.924 62.300 0.009 0.000 1.142 24 V CB -0.195 31.634 31.823 0.011 0.000 0.754 24 V HN 0.086 nan 8.190 nan 0.000 0.484 25 I N 0.869 121.436 120.570 -0.005 0.000 3.595 25 I HA 0.288 4.458 4.170 -0.000 0.000 0.336 25 I C 0.863 176.970 176.117 -0.016 0.000 1.402 25 I CA 0.554 61.839 61.300 -0.025 0.000 1.223 25 I CB -0.773 37.196 38.000 -0.052 0.000 1.455 25 I HN 0.312 nan 8.210 nan 0.000 0.456 26 K N 0.124 120.519 120.400 -0.009 0.000 2.582 26 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 26 K C 1.063 177.660 176.600 -0.006 0.000 1.221 26 K CA 0.349 56.633 56.287 -0.006 0.000 1.048 26 K CB 0.976 33.476 32.500 0.001 0.000 1.011 26 K HN 0.396 nan 8.250 nan 0.000 0.597 27 S N -1.656 114.040 115.700 -0.007 0.000 4.074 27 S HA 0.128 4.598 4.470 -0.000 0.000 0.220 27 S C 0.808 175.402 174.600 -0.009 0.000 1.164 27 S CA 0.013 58.209 58.200 -0.007 0.000 1.020 27 S CB 0.510 63.708 63.200 -0.004 0.000 1.299 27 S HN 0.059 nan 8.310 nan 0.000 0.509 28 G N 3.248 112.043 108.800 -0.009 0.000 2.468 28 G HA2 0.518 4.478 3.960 -0.000 0.000 0.320 28 G HA3 0.518 4.478 3.960 -0.000 0.000 0.320 28 G C -0.150 174.741 174.900 -0.016 0.000 1.137 28 G CA -0.053 45.041 45.100 -0.011 0.000 0.984 28 G HN 0.771 nan 8.290 nan 0.000 0.462 29 S N 1.993 117.681 115.700 -0.020 0.000 2.549 29 S HA 0.383 4.853 4.470 -0.000 0.000 0.286 29 S C 0.911 175.496 174.600 -0.026 0.000 1.314 29 S CA -0.179 58.003 58.200 -0.029 0.000 1.062 29 S CB 0.985 64.167 63.200 -0.031 0.000 0.865 29 S HN 1.053 nan 8.310 nan 0.000 0.498 30 S N 2.711 118.392 115.700 -0.032 0.000 2.632 30 S HA 0.583 5.053 4.470 -0.000 0.000 0.267 30 S C 0.484 175.072 174.600 -0.021 0.000 1.276 30 S CA -0.368 57.819 58.200 -0.022 0.000 0.998 30 S CB 0.716 63.904 63.200 -0.020 0.000 0.953 30 S HN 1.181 nan 8.310 nan 0.000 0.547 31 S N 0.916 116.609 115.700 -0.012 0.000 2.646 31 S HA 0.316 4.786 4.470 -0.000 0.000 0.273 31 S C 0.628 175.225 174.600 -0.005 0.000 1.168 31 S CA -0.601 57.594 58.200 -0.009 0.000 1.013 31 S CB -0.339 62.857 63.200 -0.006 0.000 1.098 31 S HN 0.700 nan 8.310 nan 0.000 0.544 32 N N -0.093 118.606 118.700 -0.002 0.000 2.453 32 N HA 0.072 4.812 4.740 -0.000 0.000 0.183 32 N C 1.257 176.773 175.510 0.011 0.000 1.041 32 N CA 0.559 53.612 53.050 0.004 0.000 0.900 32 N CB -0.718 37.771 38.487 0.003 0.000 0.961 32 N HN 0.427 nan 8.380 nan 0.000 0.443 33 L N -0.473 120.754 121.223 0.007 0.000 2.072 33 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 33 L C 1.696 178.577 176.870 0.019 0.000 1.079 33 L CA 0.967 55.811 54.840 0.007 0.000 0.752 33 L CB -0.402 41.657 42.059 -0.002 0.000 0.906 33 L HN 0.112 nan 8.230 nan 0.000 0.436 34 L N -1.306 119.931 121.223 0.024 0.000 2.131 34 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 34 L C 2.491 179.411 176.870 0.082 0.000 1.087 34 L CA 1.267 56.136 54.840 0.047 0.000 0.767 34 L CB -0.636 41.444 42.059 0.035 0.000 0.917 34 L HN 0.265 nan 8.230 nan 0.000 0.441 35 Q N -0.798 119.034 119.800 0.054 0.000 2.297 35 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 35 Q C 2.286 178.362 176.000 0.127 0.000 0.981 35 Q CA 1.097 56.942 55.803 0.069 0.000 0.876 35 Q CB -0.139 28.611 28.738 0.019 0.000 0.921 35 Q HN 0.419 nan 8.270 nan 0.000 0.446 36 R N -0.400 120.158 120.500 0.096 0.000 2.062 36 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 36 R C 2.010 178.399 176.300 0.149 0.000 1.128 36 R CA 1.550 57.709 56.100 0.100 0.000 0.960 36 R CB -0.065 30.261 30.300 0.044 0.000 0.855 36 R HN 0.177 nan 8.270 nan 0.000 0.432 37 T N -0.013 114.623 114.554 0.137 0.000 3.055 37 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 37 T C 1.245 176.075 174.700 0.217 0.000 1.111 37 T CA 0.668 62.875 62.100 0.179 0.000 1.118 37 T CB -0.203 68.730 68.868 0.108 0.000 0.909 37 T HN 0.307 nan 8.240 nan 0.000 0.501 38 Y N 2.205 122.558 120.300 0.089 0.000 2.242 38 Y HA -0.103 4.447 4.550 -0.000 0.000 0.291 38 Y C 1.613 177.557 175.900 0.073 0.000 1.137 38 Y CA 1.337 59.479 58.100 0.069 0.000 1.181 38 Y CB -0.048 38.438 38.460 0.043 0.000 0.989 38 Y HN 0.130 nan 8.280 nan 0.000 0.527 39 D N -1.533 118.998 120.400 0.219 0.000 2.249 39 D HA -0.133 4.507 4.640 -0.000 0.000 0.205 39 D C 1.559 177.910 176.300 0.086 0.000 0.962 39 D CA 0.969 55.046 54.000 0.129 0.000 0.860 39 D CB -0.442 40.458 40.800 0.166 0.000 0.955 39 D HN 0.490 nan 8.370 nan 0.000 0.505 40 Y N 0.656 120.968 120.300 0.020 0.000 2.314 40 Y HA -0.049 4.501 4.550 -0.000 0.000 0.293 40 Y C 1.629 177.535 175.900 0.009 0.000 1.129 40 Y CA 0.860 58.973 58.100 0.022 0.000 1.201 40 Y CB -0.064 38.421 38.460 0.042 0.000 0.999 40 Y HN -0.135 nan 8.280 nan 0.000 0.541 41 L N 0.911 122.097 121.223 -0.061 0.000 2.141 41 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 41 L C 1.877 178.626 176.870 -0.202 0.000 1.094 41 L CA 1.364 56.120 54.840 -0.140 0.000 0.763 41 L CB -1.007 41.023 42.059 -0.049 0.000 0.908 41 L HN 0.278 nan 8.230 nan 0.000 0.437 42 N N -0.969 117.609 118.700 -0.204 0.000 2.188 42 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 42 N C 1.967 177.383 175.510 -0.157 0.000 1.018 42 N CA 1.502 54.449 53.050 -0.173 0.000 0.858 42 N CB -0.404 37.986 38.487 -0.162 0.000 0.989 42 N HN 0.441 nan 8.380 nan 0.000 0.426 43 S N -0.522 115.068 115.700 -0.184 0.000 2.496 43 S HA 0.065 4.535 4.470 -0.000 0.000 0.224 43 S C 1.774 176.242 174.600 -0.219 0.000 0.996 43 S CA 0.137 58.238 58.200 -0.166 0.000 0.927 43 S CB -0.196 62.926 63.200 -0.130 0.000 0.774 43 S HN 0.083 nan 8.310 nan 0.000 0.524 44 V N 1.332 121.048 119.914 -0.329 0.000 3.650 44 V HA 0.245 4.365 4.120 -0.000 0.000 0.271 44 V C 0.694 176.665 176.094 -0.206 0.000 1.281 44 V CA -0.003 62.097 62.300 -0.333 0.000 1.120 44 V CB -0.350 31.145 31.823 -0.545 0.000 0.856 44 V HN 0.579 nan 8.190 nan 0.000 0.443 45 E N 0.939 121.047 120.200 -0.153 0.000 2.292 45 E HA 0.005 4.355 4.350 -0.000 0.000 0.265 45 E C 0.285 176.829 176.600 -0.093 0.000 1.093 45 E CA 0.039 56.381 56.400 -0.096 0.000 0.922 45 E CB 0.425 30.077 29.700 -0.079 0.000 1.001 45 E HN 0.198 nan 8.360 nan 0.000 0.444 46 K N 3.285 123.631 120.400 -0.090 0.000 2.564 46 K HA 0.199 4.519 4.320 -0.000 0.000 0.205 46 K C -0.905 175.663 176.600 -0.054 0.000 1.053 46 K CA -0.085 56.154 56.287 -0.080 0.000 1.072 46 K CB 0.094 32.531 32.500 -0.104 0.000 0.822 46 K HN 0.617 nan 8.250 nan 0.000 0.497 47 C N -3.208 116.069 119.300 -0.038 0.000 3.258 47 C HA 0.628 5.088 4.460 -0.000 0.000 0.376 47 C C -1.109 173.871 174.990 -0.016 0.000 1.869 47 C CA -1.242 57.763 59.018 -0.021 0.000 1.189 47 C CB 0.944 28.679 27.740 -0.009 0.000 2.230 47 C HN 0.256 nan 8.230 nan 0.000 0.432 48 D N -0.338 120.058 120.400 -0.008 0.000 2.181 48 D HA 0.659 5.298 4.640 -0.000 0.000 0.248 48 D C 0.794 177.094 176.300 -0.001 0.000 1.020 48 D CA 0.165 54.160 54.000 -0.007 0.000 0.891 48 D CB 2.082 42.878 40.800 -0.006 0.000 1.187 48 D HN 0.874 nan 8.370 nan 0.000 0.443 49 A N 3.053 125.871 122.820 -0.004 0.000 1.929 49 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 49 A C 1.714 179.299 177.584 0.003 0.000 1.176 49 A CA 1.091 53.128 52.037 0.001 0.000 0.628 49 A CB -0.413 18.584 19.000 -0.005 0.000 0.816 49 A HN 0.742 nan 8.150 nan 0.000 0.444 50 E N -0.107 120.093 120.200 0.000 0.000 2.158 50 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 50 E C 1.587 178.188 176.600 0.002 0.000 0.982 50 E CA 1.074 57.474 56.400 0.001 0.000 0.823 50 E CB -0.016 29.684 29.700 -0.000 0.000 0.766 50 E HN 0.494 nan 8.360 nan 0.000 0.468 51 S N 0.440 116.141 115.700 0.002 0.000 2.593 51 S HA 0.140 4.610 4.470 -0.000 0.000 0.217 51 S C 1.654 176.259 174.600 0.007 0.000 0.966 51 S CA 0.286 58.488 58.200 0.003 0.000 0.914 51 S CB 0.419 63.620 63.200 0.001 0.000 0.776 51 S HN 0.282 nan 8.310 nan 0.000 0.523 52 A N 1.665 124.491 122.820 0.010 0.000 1.929 52 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 52 A C 2.014 179.608 177.584 0.016 0.000 1.176 52 A CA 0.915 52.963 52.037 0.018 0.000 0.628 52 A CB -0.331 18.683 19.000 0.023 0.000 0.816 52 A HN 0.477 nan 8.150 nan 0.000 0.444 53 Q N -0.630 119.174 119.800 0.008 0.000 2.378 53 Q HA -0.036 4.304 4.340 -0.000 0.000 0.205 53 Q C 1.611 177.614 176.000 0.004 0.000 0.954 53 Q CA 0.945 56.749 55.803 0.002 0.000 0.901 53 Q CB 0.030 28.764 28.738 -0.005 0.000 0.981 53 Q HN 0.651 nan 8.270 nan 0.000 0.483 54 K N -0.348 120.055 120.400 0.006 0.000 2.211 54 K HA -0.004 4.316 4.320 -0.000 0.000 0.201 54 K C 1.966 178.571 176.600 0.009 0.000 1.052 54 K CA 0.552 56.843 56.287 0.006 0.000 0.973 54 K CB 0.147 32.650 32.500 0.004 0.000 0.766 54 K HN -0.018 nan 8.250 nan 0.000 0.466 55 V N 0.709 120.630 119.914 0.012 0.000 2.407 55 V HA -0.093 4.027 4.120 -0.000 0.000 0.245 55 V C 1.810 177.915 176.094 0.018 0.000 1.041 55 V CA 1.207 63.515 62.300 0.014 0.000 1.040 55 V CB 0.423 32.255 31.823 0.015 0.000 0.671 55 V HN 0.131 nan 8.190 nan 0.000 0.455 56 V N -0.109 119.819 119.914 0.023 0.000 3.041 56 V HA -0.058 4.062 4.120 -0.000 0.000 0.260 56 V C 2.257 178.366 176.094 0.026 0.000 1.105 56 V CA 1.929 64.246 62.300 0.030 0.000 1.125 56 V CB -0.283 31.564 31.823 0.040 0.000 0.730 56 V HN 0.683 nan 8.190 nan 0.000 0.479 57 E N -0.404 119.807 120.200 0.018 0.000 2.285 57 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 57 E C 1.850 178.459 176.600 0.015 0.000 0.997 57 E CA 1.012 57.422 56.400 0.017 0.000 0.845 57 E CB 0.138 29.845 29.700 0.011 0.000 0.782 57 E HN 0.705 nan 8.360 nan 0.000 0.491 58 E N 0.117 120.325 120.200 0.013 0.000 2.400 58 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 58 E C 1.857 178.463 176.600 0.011 0.000 1.012 58 E CA 0.024 56.430 56.400 0.011 0.000 0.875 58 E CB 0.326 30.031 29.700 0.008 0.000 0.859 58 E HN 0.173 nan 8.360 nan 0.000 0.498 59 L N 1.153 122.384 121.223 0.014 0.000 2.179 59 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 59 L C 1.191 178.068 176.870 0.012 0.000 1.096 59 L CA 0.378 55.226 54.840 0.012 0.000 0.779 59 L CB -0.047 42.022 42.059 0.016 0.000 0.922 59 L HN 0.023 nan 8.230 nan 0.000 0.443 60 S N -0.829 114.880 115.700 0.016 0.000 2.700 60 S HA 0.195 4.665 4.470 -0.000 0.000 0.321 60 S C 0.704 175.311 174.600 0.012 0.000 1.161 60 S CA 0.009 58.218 58.200 0.015 0.000 1.078 60 S CB 0.568 63.782 63.200 0.023 0.000 1.302 60 S HN 0.379 nan 8.310 nan 0.000 0.540 61 S N 2.652 118.357 115.700 0.008 0.000 2.699 61 S HA 0.326 4.796 4.470 -0.000 0.000 0.277 61 S C 0.206 174.808 174.600 0.004 0.000 1.062 61 S CA -0.432 57.772 58.200 0.007 0.000 1.116 61 S CB -0.490 62.713 63.200 0.006 0.000 0.977 61 S HN 0.605 nan 8.310 nan 0.000 0.498 62 I N 2.356 122.927 120.570 0.003 0.000 2.924 62 I HA 0.450 4.620 4.170 -0.000 0.000 0.316 62 I C 0.281 176.397 176.117 -0.001 0.000 1.014 62 I CA -1.309 59.991 61.300 0.001 0.000 1.106 62 I CB 1.011 39.011 38.000 -0.001 0.000 1.311 62 I HN 0.185 nan 8.210 nan 0.000 0.502 63 I N 3.074 123.643 120.570 -0.002 0.000 2.818 63 I HA 0.004 4.174 4.170 -0.000 0.000 0.285 63 I C -0.572 175.540 176.117 -0.007 0.000 1.160 63 I CA 1.492 62.790 61.300 -0.004 0.000 1.370 63 I CB -0.938 37.060 38.000 -0.004 0.000 1.440 63 I HN 0.563 nan 8.210 nan 0.000 0.555 64 S N 7.052 122.747 115.700 -0.009 0.000 2.565 64 S HA 0.580 5.050 4.470 -0.000 0.000 0.269 64 S C -0.539 174.048 174.600 -0.021 0.000 1.153 64 S CA -0.804 57.387 58.200 -0.016 0.000 0.835 64 S CB 2.254 65.446 63.200 -0.014 0.000 1.122 64 S HN 0.635 nan 8.310 nan 0.000 0.462 65 R N 0.567 121.043 120.500 -0.040 0.000 2.691 65 R HA 0.420 4.760 4.340 -0.000 0.000 0.259 65 R C 0.886 177.137 176.300 -0.081 0.000 1.048 65 R CA -0.710 55.355 56.100 -0.058 0.000 1.086 65 R CB 0.585 30.836 30.300 -0.080 0.000 1.166 65 R HN 0.698 nan 8.270 nan 0.000 0.526 66 E N 0.941 121.081 120.200 -0.100 0.000 2.106 66 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 66 E C 1.158 177.572 176.600 -0.310 0.000 0.984 66 E CA 1.991 58.328 56.400 -0.104 0.000 0.806 66 E CB 0.042 29.760 29.700 0.029 0.000 0.750 66 E HN 0.633 nan 8.360 nan 0.000 0.458 67 D N 0.271 120.331 120.400 -0.567 0.000 2.097 67 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 67 D C 1.980 178.106 176.300 -0.289 0.000 0.989 67 D CA 0.911 54.469 54.000 -0.737 0.000 0.827 67 D CB -0.399 40.022 40.800 -0.632 0.000 0.966 67 D HN 0.057 nan 8.370 nan 0.000 0.456 68 V N -0.044 119.766 119.914 -0.173 0.000 2.488 68 V HA -0.063 4.057 4.120 -0.000 0.000 0.246 68 V C 2.282 178.351 176.094 -0.042 0.000 1.046 68 V CA 1.348 63.601 62.300 -0.079 0.000 1.053 68 V CB -0.369 31.420 31.823 -0.056 0.000 0.679 68 V HN 0.127 nan 8.190 nan 0.000 0.458 69 R N 0.091 120.564 120.500 -0.046 0.000 2.115 69 R HA 0.033 4.373 4.340 -0.000 0.000 0.226 69 R C 2.294 178.605 176.300 0.018 0.000 1.100 69 R CA 1.344 57.438 56.100 -0.009 0.000 0.980 69 R CB -0.451 29.847 30.300 -0.004 0.000 0.875 69 R HN 0.588 nan 8.270 nan 0.000 0.445 70 A N 0.296 123.127 122.820 0.018 0.000 1.975 70 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 70 A C 2.102 179.753 177.584 0.113 0.000 1.170 70 A CA 0.664 52.747 52.037 0.077 0.000 0.656 70 A CB -0.144 18.934 19.000 0.130 0.000 0.821 70 A HN 0.187 nan 8.150 nan 0.000 0.449 71 V N -0.822 119.153 119.914 0.101 0.000 2.788 71 V HA -0.004 4.116 4.120 -0.000 0.000 0.251 71 V C 1.816 178.004 176.094 0.156 0.000 1.068 71 V CA 1.333 63.744 62.300 0.186 0.000 1.090 71 V CB -0.206 31.715 31.823 0.162 0.000 0.710 71 V HN 0.392 nan 8.190 nan 0.000 0.467 72 L N 0.563 121.833 121.223 0.079 0.000 2.591 72 L HA 0.333 4.673 4.340 -0.000 0.000 0.228 72 L C 2.362 179.258 176.870 0.042 0.000 1.133 72 L CA 1.360 56.226 54.840 0.044 0.000 0.880 72 L CB -0.725 41.346 42.059 0.020 0.000 1.033 72 L HN 0.333 nan 8.230 nan 0.000 0.450 73 A N -1.169 121.691 122.820 0.067 0.000 2.168 73 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 73 A C 2.147 179.765 177.584 0.057 0.000 1.152 73 A CA 1.493 53.565 52.037 0.058 0.000 0.716 73 A CB -0.269 18.773 19.000 0.069 0.000 0.794 73 A HN 0.460 nan 8.150 nan 0.000 0.465 74 S N -1.826 113.915 115.700 0.069 0.000 2.628 74 S HA 0.248 4.718 4.470 -0.000 0.000 0.246 74 S C 1.437 176.006 174.600 -0.052 0.000 1.062 74 S CA 0.218 58.442 58.200 0.040 0.000 1.028 74 S CB -0.478 62.804 63.200 0.138 0.000 0.985 74 S HN 0.339 nan 8.310 nan 0.000 0.551 75 I N 1.635 122.161 120.570 -0.072 0.000 2.353 75 I HA -0.023 4.147 4.170 -0.000 0.000 0.248 75 I C 0.200 176.274 176.117 -0.071 0.000 1.119 75 I CA 0.228 61.458 61.300 -0.117 0.000 1.417 75 I CB -0.331 37.606 38.000 -0.104 0.000 1.078 75 I HN 0.328 nan 8.210 nan 0.000 0.421 76 C N 1.777 121.053 119.300 -0.040 0.000 2.592 76 C HA -0.054 4.406 4.460 -0.000 0.000 0.271 76 C C -2.101 172.870 174.990 -0.031 0.000 0.964 76 C CA -1.567 57.434 59.018 -0.029 0.000 2.771 76 C CB -2.446 25.275 27.740 -0.031 0.000 1.632 76 C HN 0.283 nan 8.230 nan 0.000 0.394 77 P HA 0.532 nan 4.420 nan 0.000 0.293 77 P C 0.692 177.983 177.300 -0.016 0.000 1.300 77 P CA -0.190 62.898 63.100 -0.021 0.000 0.792 77 P CB 0.716 32.406 31.700 -0.017 0.000 0.925 78 I N 0.420 120.980 120.570 -0.017 0.000 2.385 78 I HA -0.010 4.160 4.170 -0.000 0.000 0.244 78 I C 0.653 176.763 176.117 -0.011 0.000 1.089 78 I CA 0.812 62.104 61.300 -0.014 0.000 1.410 78 I CB -0.527 37.464 38.000 -0.015 0.000 1.117 78 I HN 0.242 nan 8.210 nan 0.000 0.429 79 T N 3.429 117.976 114.554 -0.012 0.000 2.907 79 T HA 0.088 4.438 4.350 -0.000 0.000 0.298 79 T C -1.557 173.138 174.700 -0.009 0.000 1.017 79 T CA -1.090 61.004 62.100 -0.010 0.000 1.118 79 T CB 0.909 69.772 68.868 -0.010 0.000 0.948 79 T HN 0.112 nan 8.240 nan 0.000 0.531 80 P HA -0.086 nan 4.420 nan 0.000 0.222 80 P C 0.717 178.013 177.300 -0.006 0.000 1.147 80 P CA 0.972 64.069 63.100 -0.006 0.000 0.790 80 P CB 0.283 31.980 31.700 -0.005 0.000 0.780 81 D N 0.052 120.448 120.400 -0.006 0.000 2.194 81 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 81 D C 1.917 178.212 176.300 -0.007 0.000 0.964 81 D CA 0.910 54.906 54.000 -0.006 0.000 0.846 81 D CB -0.177 40.620 40.800 -0.006 0.000 0.962 81 D HN 0.198 nan 8.370 nan 0.000 0.490 82 E N 0.643 120.838 120.200 -0.009 0.000 2.208 82 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 82 E C 1.804 178.398 176.600 -0.011 0.000 0.988 82 E CA 0.149 56.542 56.400 -0.011 0.000 0.828 82 E CB 0.062 29.753 29.700 -0.014 0.000 0.763 82 E HN -0.041 nan 8.360 nan 0.000 0.478 83 V N 0.239 120.148 119.914 -0.009 0.000 3.129 83 V HA 0.005 4.125 4.120 -0.000 0.000 0.259 83 V C 1.416 177.507 176.094 -0.006 0.000 1.116 83 V CA 0.918 63.214 62.300 -0.008 0.000 1.127 83 V CB -0.250 31.569 31.823 -0.007 0.000 0.742 83 V HN 0.169 nan 8.190 nan 0.000 0.474 84 R N 0.313 120.809 120.500 -0.006 0.000 2.328 84 R HA 0.029 4.369 4.340 -0.000 0.000 0.206 84 R C 1.930 178.227 176.300 -0.004 0.000 0.990 84 R CA 0.810 56.908 56.100 -0.004 0.000 1.085 84 R CB -0.188 30.110 30.300 -0.004 0.000 0.998 84 R HN 0.698 nan 8.270 nan 0.000 0.484 85 S N -0.066 115.631 115.700 -0.005 0.000 2.603 85 S HA 0.056 4.526 4.470 -0.000 0.000 0.220 85 S C 0.656 175.255 174.600 -0.001 0.000 0.967 85 S CA 0.128 58.325 58.200 -0.004 0.000 0.920 85 S CB -0.028 63.168 63.200 -0.006 0.000 0.773 85 S HN 0.067 nan 8.310 nan 0.000 0.529 86 I N 1.677 122.246 120.570 -0.002 0.000 2.442 86 I HA 0.425 4.595 4.170 -0.000 0.000 0.279 86 I C 0.018 176.134 176.117 -0.002 0.000 1.081 86 I CA -0.114 61.185 61.300 -0.001 0.000 1.197 86 I CB 1.343 39.342 38.000 -0.001 0.000 1.394 86 I HN 0.069 nan 8.210 nan 0.000 0.488 87 L N 4.721 125.944 121.223 -0.001 0.000 2.730 87 L HA 0.253 4.593 4.340 -0.000 0.000 0.236 87 L C 2.131 179.000 176.870 -0.002 0.000 1.061 87 L CA 0.382 55.220 54.840 -0.002 0.000 0.898 87 L CB -0.080 41.978 42.059 -0.001 0.000 1.270 87 L HN 0.518 nan 8.230 nan 0.000 0.500 88 I N -2.183 118.387 120.570 0.000 0.000 2.530 88 I HA -0.221 3.949 4.170 -0.000 0.000 0.257 88 I C 1.838 177.954 176.117 -0.001 0.000 1.179 88 I CA 1.782 63.083 61.300 0.001 0.000 1.440 88 I CB -0.989 37.015 38.000 0.006 0.000 1.087 88 I HN 0.313 nan 8.210 nan 0.000 0.440 89 M N 0.684 120.282 119.600 -0.004 0.000 2.501 89 M HA 0.020 4.500 4.480 -0.000 0.000 0.261 89 M C 0.989 177.280 176.300 -0.015 0.000 1.129 89 M CA 0.846 56.139 55.300 -0.012 0.000 1.126 89 M CB -0.207 32.384 32.600 -0.015 0.000 1.359 89 M HN 0.065 nan 8.290 nan 0.000 0.471 90 D N -0.355 120.039 120.400 -0.010 0.000 2.347 90 D HA -0.050 4.590 4.640 -0.000 0.000 0.213 90 D C 1.937 178.232 176.300 -0.008 0.000 0.985 90 D CA 0.597 54.592 54.000 -0.010 0.000 0.879 90 D CB 0.023 40.819 40.800 -0.007 0.000 0.919 90 D HN 0.097 nan 8.370 nan 0.000 0.526 91 S N -0.262 115.434 115.700 -0.007 0.000 2.428 91 S HA -0.029 4.441 4.470 -0.000 0.000 0.230 91 S C 1.040 175.636 174.600 -0.006 0.000 1.014 91 S CA 0.123 58.320 58.200 -0.005 0.000 0.957 91 S CB -0.069 63.130 63.200 -0.003 0.000 0.784 91 S HN 0.136 nan 8.310 nan 0.000 0.499 92 N N 0.000 118.695 118.700 -0.009 0.000 1.763 92 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 92 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 92 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 92 N HN 0.000 nan 8.380 nan 0.000 0.667