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 2waq_1_F 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 0.000 174.524 174.600 -0.127 0.000 1.055 3 S CA 0.000 58.115 58.200 -0.141 0.000 1.107 3 S CB 0.000 63.208 63.200 0.014 0.000 0.593 4 V N 3.902 123.662 119.914 -0.256 0.000 2.666 4 V HA 0.411 4.531 4.120 -0.000 0.000 0.261 4 V C -1.765 174.239 176.094 -0.151 0.000 0.892 4 V CA -0.398 61.824 62.300 -0.129 0.000 0.937 4 V CB 0.003 31.775 31.823 -0.086 0.000 1.063 4 V HN 0.809 nan 8.190 nan 0.000 0.494 5 Y N 4.755 125.051 120.300 -0.007 0.000 2.531 5 Y HA 0.414 4.964 4.550 -0.000 0.000 0.347 5 Y C 0.640 176.535 175.900 -0.008 0.000 1.024 5 Y CA -0.150 57.946 58.100 -0.007 0.000 1.306 5 Y CB 0.444 38.901 38.460 -0.005 0.000 1.149 5 Y HN 0.435 nan 8.280 nan 0.000 0.527 6 I N 4.155 124.786 120.570 0.101 0.000 2.452 6 I HA -0.017 4.153 4.170 -0.000 0.000 0.287 6 I C 0.751 176.908 176.117 0.067 0.000 1.079 6 I CA 0.397 61.731 61.300 0.057 0.000 1.387 6 I CB 0.828 38.837 38.000 0.016 0.000 1.404 6 I HN 0.547 nan 8.210 nan 0.000 0.522 7 V N 5.015 124.959 119.914 0.051 0.000 3.570 7 V HA 0.278 4.398 4.120 -0.000 0.000 0.257 7 V C 0.507 176.614 176.094 0.022 0.000 1.272 7 V CA 0.896 63.219 62.300 0.038 0.000 1.079 7 V CB 0.124 31.969 31.823 0.036 0.000 0.829 7 V HN 0.693 nan 8.190 nan 0.000 0.454 8 E N 0.677 120.889 120.200 0.019 0.000 2.293 8 E HA 0.539 4.889 4.350 -0.000 0.000 0.270 8 E C -1.157 175.432 176.600 -0.017 0.000 0.879 8 E CA -0.353 56.055 56.400 0.013 0.000 0.756 8 E CB 2.435 32.171 29.700 0.061 0.000 1.208 8 E HN 0.366 nan 8.360 nan 0.000 0.428 9 E N 1.480 121.632 120.200 -0.080 0.000 2.275 9 E HA 0.386 4.736 4.350 -0.000 0.000 0.270 9 E C -1.071 175.385 176.600 -0.239 0.000 0.882 9 E CA -0.535 55.792 56.400 -0.122 0.000 0.758 9 E CB 1.806 31.443 29.700 -0.105 0.000 1.195 9 E HN 0.346 nan 8.360 nan 0.000 0.419 10 H N 1.248 120.270 119.070 -0.081 0.000 3.016 10 H HA 0.307 4.863 4.556 -0.000 0.000 0.362 10 H C -1.369 173.880 175.328 -0.132 0.000 1.233 10 H CA -0.491 55.549 56.048 -0.012 0.000 1.124 10 H CB 1.484 31.251 29.762 0.009 0.000 1.850 10 H HN 0.500 nan 8.280 nan 0.000 0.549 11 Y N 1.250 121.642 120.300 0.153 0.000 2.335 11 Y HA 0.356 4.906 4.550 -0.000 0.000 0.338 11 Y C 0.391 176.318 175.900 0.046 0.000 0.977 11 Y CA -0.539 57.600 58.100 0.065 0.000 1.114 11 Y CB 1.214 39.699 38.460 0.041 0.000 1.182 11 Y HN 0.265 nan 8.280 nan 0.000 0.463 12 I N 6.492 127.121 120.570 0.098 0.000 2.336 12 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 12 I C -2.063 174.064 176.117 0.017 0.000 0.991 12 I CA -2.157 59.166 61.300 0.039 0.000 1.227 12 I CB 0.982 38.974 38.000 -0.014 0.000 1.366 12 I HN 0.394 nan 8.210 nan 0.000 0.466 13 P HA 0.061 nan 4.420 nan 0.000 0.272 13 P C 0.184 177.514 177.300 0.051 0.000 1.230 13 P CA -0.055 63.088 63.100 0.072 0.000 0.788 13 P CB 0.669 32.429 31.700 0.100 0.000 0.949 14 Y N 0.354 120.676 120.300 0.036 0.000 2.165 14 Y HA -0.268 4.282 4.550 0.000 0.000 0.286 14 Y C 2.893 178.789 175.900 -0.006 0.000 1.155 14 Y CA 2.397 60.511 58.100 0.023 0.000 1.164 14 Y CB -0.815 37.647 38.460 0.003 0.000 0.978 14 Y HN 0.395 nan 8.280 nan 0.000 0.513 15 S N -1.155 114.631 115.700 0.144 0.000 2.357 15 S HA -0.147 4.323 4.470 -0.000 0.000 0.221 15 S C 1.985 176.601 174.600 0.026 0.000 1.031 15 S CA 1.012 59.246 58.200 0.057 0.000 0.982 15 S CB -1.018 62.203 63.200 0.035 0.000 0.853 15 S HN 0.252 nan 8.310 nan 0.000 0.458 16 V N 1.891 121.822 119.914 0.028 0.000 3.217 16 V HA 0.215 4.335 4.120 -0.000 0.000 0.264 16 V C 2.520 178.619 176.094 0.007 0.000 1.135 16 V CA 1.004 63.311 62.300 0.012 0.000 1.142 16 V CB -0.832 30.997 31.823 0.010 0.000 0.754 16 V HN 0.602 nan 8.190 nan 0.000 0.484 17 A N -0.473 122.353 122.820 0.010 0.000 2.125 17 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 17 A C 2.177 179.768 177.584 0.012 0.000 1.156 17 A CA 1.572 53.611 52.037 0.004 0.000 0.671 17 A CB -0.361 18.634 19.000 -0.009 0.000 0.794 17 A HN 0.589 nan 8.150 nan 0.000 0.459 18 K N 0.140 120.538 120.400 -0.004 0.000 2.002 18 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 18 K C 1.059 177.666 176.600 0.012 0.000 1.048 18 K CA 1.443 57.712 56.287 -0.030 0.000 0.930 18 K CB -0.166 32.287 32.500 -0.077 0.000 0.714 18 K HN 0.333 nan 8.250 nan 0.000 0.438 19 K N 0.833 121.240 120.400 0.012 0.000 2.706 19 K HA -0.004 4.316 4.320 -0.000 0.000 0.217 19 K C 0.661 177.279 176.600 0.029 0.000 1.019 19 K CA 0.201 56.503 56.287 0.025 0.000 1.181 19 K CB 0.196 32.704 32.500 0.013 0.000 0.940 19 K HN 0.024 nan 8.250 nan 0.000 0.491 20 L N -1.476 119.769 121.223 0.037 0.000 2.806 20 L HA 0.077 4.417 4.340 -0.000 0.000 0.242 20 L C 1.201 178.103 176.870 0.053 0.000 1.068 20 L CA 0.437 55.297 54.840 0.034 0.000 0.923 20 L CB 0.294 42.363 42.059 0.018 0.000 1.364 20 L HN 0.028 nan 8.230 nan 0.000 0.511 21 L N -0.667 120.606 121.223 0.083 0.000 2.375 21 L HA 0.071 4.411 4.340 -0.000 0.000 0.215 21 L C 2.421 179.406 176.870 0.192 0.000 1.108 21 L CA 1.229 56.146 54.840 0.128 0.000 0.830 21 L CB -0.344 41.813 42.059 0.163 0.000 0.959 21 L HN 0.295 nan 8.230 nan 0.000 0.457 22 S N -1.844 113.990 115.700 0.222 0.000 2.461 22 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 22 S C 1.407 176.079 174.600 0.120 0.000 1.005 22 S CA 0.711 59.076 58.200 0.275 0.000 0.942 22 S CB -0.298 63.066 63.200 0.272 0.000 0.776 22 S HN 0.322 nan 8.310 nan 0.000 0.514 23 D N 1.290 121.739 120.400 0.080 0.000 2.312 23 D HA 0.057 4.697 4.640 -0.000 0.000 0.211 23 D C 1.755 178.071 176.300 0.027 0.000 0.964 23 D CA 0.306 54.333 54.000 0.044 0.000 0.877 23 D CB -0.245 40.575 40.800 0.034 0.000 0.924 23 D HN 0.343 nan 8.370 nan 0.000 0.515 24 V N 0.957 120.887 119.914 0.027 0.000 3.041 24 V HA -0.064 4.056 4.120 -0.000 0.000 0.260 24 V C 0.925 177.008 176.094 -0.019 0.000 1.105 24 V CA 0.608 62.910 62.300 0.004 0.000 1.125 24 V CB -0.133 31.693 31.823 0.005 0.000 0.730 24 V HN 0.111 nan 8.190 nan 0.000 0.479 25 I N 0.648 121.202 120.570 -0.026 0.000 3.525 25 I HA 0.192 4.362 4.170 -0.000 0.000 0.311 25 I C 1.035 177.138 176.117 -0.023 0.000 1.329 25 I CA 0.729 61.996 61.300 -0.055 0.000 1.382 25 I CB -1.009 36.922 38.000 -0.114 0.000 1.328 25 I HN 0.317 nan 8.210 nan 0.000 0.493 26 K N 0.117 120.509 120.400 -0.013 0.000 2.590 26 K HA 0.096 4.416 4.320 -0.000 0.000 0.218 26 K C 1.279 177.875 176.600 -0.007 0.000 1.536 26 K CA 0.527 56.811 56.287 -0.005 0.000 1.013 26 K CB 0.943 33.446 32.500 0.005 0.000 1.265 26 K HN 0.411 nan 8.250 nan 0.000 0.603 27 S N -1.307 114.387 115.700 -0.010 0.000 4.193 27 S HA 0.134 4.604 4.470 -0.000 0.000 0.211 27 S C 0.808 175.400 174.600 -0.013 0.000 1.162 27 S CA 0.018 58.212 58.200 -0.009 0.000 1.039 27 S CB 0.416 63.612 63.200 -0.005 0.000 1.371 27 S HN 0.052 nan 8.310 nan 0.000 0.550 28 G N 3.352 112.144 108.800 -0.014 0.000 2.504 28 G HA2 0.511 4.471 3.960 -0.000 0.000 0.326 28 G HA3 0.511 4.471 3.960 -0.000 0.000 0.326 28 G C -0.098 174.788 174.900 -0.024 0.000 1.073 28 G CA -0.021 45.069 45.100 -0.016 0.000 1.030 28 G HN 0.797 nan 8.290 nan 0.000 0.448 29 S N 1.981 117.663 115.700 -0.030 0.000 2.549 29 S HA 0.368 4.838 4.470 -0.000 0.000 0.286 29 S C 0.909 175.485 174.600 -0.041 0.000 1.314 29 S CA -0.168 58.006 58.200 -0.044 0.000 1.062 29 S CB 0.975 64.148 63.200 -0.045 0.000 0.865 29 S HN 1.022 nan 8.310 nan 0.000 0.498 30 S N 2.660 118.328 115.700 -0.054 0.000 2.632 30 S HA 0.586 5.056 4.470 -0.000 0.000 0.267 30 S C 0.485 175.062 174.600 -0.037 0.000 1.276 30 S CA -0.379 57.797 58.200 -0.041 0.000 0.998 30 S CB 0.723 63.899 63.200 -0.041 0.000 0.953 30 S HN 1.181 nan 8.310 nan 0.000 0.547 31 S N 0.929 116.615 115.700 -0.023 0.000 2.646 31 S HA 0.300 4.770 4.470 -0.000 0.000 0.273 31 S C 0.653 175.246 174.600 -0.012 0.000 1.168 31 S CA -0.544 57.645 58.200 -0.017 0.000 1.013 31 S CB -0.348 62.846 63.200 -0.011 0.000 1.098 31 S HN 0.709 nan 8.310 nan 0.000 0.544 32 N N -0.124 118.572 118.700 -0.006 0.000 2.381 32 N HA 0.067 4.807 4.740 -0.000 0.000 0.182 32 N C 1.315 176.832 175.510 0.011 0.000 1.025 32 N CA 0.588 53.640 53.050 0.003 0.000 0.888 32 N CB -0.697 37.791 38.487 0.003 0.000 0.965 32 N HN 0.439 nan 8.380 nan 0.000 0.438 33 L N -0.403 120.824 121.223 0.006 0.000 2.056 33 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 33 L C 1.666 178.549 176.870 0.021 0.000 1.078 33 L CA 1.054 55.898 54.840 0.007 0.000 0.749 33 L CB -0.379 41.679 42.059 -0.001 0.000 0.901 33 L HN 0.133 nan 8.230 nan 0.000 0.433 34 L N -1.458 119.780 121.223 0.025 0.000 2.131 34 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 34 L C 2.481 179.405 176.870 0.091 0.000 1.087 34 L CA 1.277 56.147 54.840 0.050 0.000 0.767 34 L CB -0.615 41.463 42.059 0.032 0.000 0.917 34 L HN 0.257 nan 8.230 nan 0.000 0.441 35 Q N -0.800 119.034 119.800 0.055 0.000 2.226 35 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 35 Q C 2.300 178.383 176.000 0.138 0.000 0.975 35 Q CA 0.949 56.798 55.803 0.077 0.000 0.866 35 Q CB -0.070 28.674 28.738 0.009 0.000 0.915 35 Q HN 0.417 nan 8.270 nan 0.000 0.440 36 R N -0.319 120.241 120.500 0.100 0.000 2.066 36 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 36 R C 2.100 178.491 176.300 0.151 0.000 1.131 36 R CA 1.727 57.887 56.100 0.100 0.000 0.955 36 R CB -0.162 30.164 30.300 0.044 0.000 0.851 36 R HN 0.227 nan 8.270 nan 0.000 0.432 37 T N -0.227 114.414 114.554 0.145 0.000 3.023 37 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 37 T C 1.364 176.208 174.700 0.239 0.000 1.093 37 T CA 0.698 62.913 62.100 0.192 0.000 1.129 37 T CB -0.274 68.666 68.868 0.121 0.000 0.899 37 T HN 0.294 nan 8.240 nan 0.000 0.491 38 Y N 2.324 122.682 120.300 0.097 0.000 2.242 38 Y HA -0.130 4.420 4.550 -0.000 0.000 0.291 38 Y C 1.613 177.562 175.900 0.081 0.000 1.137 38 Y CA 1.412 59.558 58.100 0.076 0.000 1.181 38 Y CB -0.115 38.374 38.460 0.048 0.000 0.989 38 Y HN 0.133 nan 8.280 nan 0.000 0.527 39 D N -1.762 118.772 120.400 0.223 0.000 2.249 39 D HA -0.129 4.511 4.640 -0.000 0.000 0.205 39 D C 1.610 177.974 176.300 0.106 0.000 0.962 39 D CA 0.898 54.980 54.000 0.136 0.000 0.860 39 D CB -0.496 40.402 40.800 0.163 0.000 0.955 39 D HN 0.462 nan 8.370 nan 0.000 0.505 40 Y N 0.833 121.157 120.300 0.039 0.000 2.242 40 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 40 Y C 1.650 177.570 175.900 0.032 0.000 1.137 40 Y CA 0.967 59.091 58.100 0.039 0.000 1.181 40 Y CB -0.108 38.389 38.460 0.062 0.000 0.989 40 Y HN -0.127 nan 8.280 nan 0.000 0.527 41 L N 0.969 122.194 121.223 0.002 0.000 2.141 41 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 41 L C 1.881 178.661 176.870 -0.150 0.000 1.094 41 L CA 1.396 56.190 54.840 -0.077 0.000 0.763 41 L CB -1.043 41.008 42.059 -0.013 0.000 0.908 41 L HN 0.303 nan 8.230 nan 0.000 0.437 42 N N -0.980 117.630 118.700 -0.150 0.000 2.188 42 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 42 N C 1.951 177.382 175.510 -0.132 0.000 1.018 42 N CA 1.501 54.470 53.050 -0.136 0.000 0.858 42 N CB -0.429 37.991 38.487 -0.112 0.000 0.989 42 N HN 0.455 nan 8.380 nan 0.000 0.426 43 S N -0.516 115.086 115.700 -0.163 0.000 2.496 43 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 43 S C 1.781 176.241 174.600 -0.234 0.000 0.996 43 S CA 0.065 58.166 58.200 -0.165 0.000 0.927 43 S CB -0.205 62.916 63.200 -0.130 0.000 0.774 43 S HN 0.077 nan 8.310 nan 0.000 0.524 44 V N 1.431 121.142 119.914 -0.338 0.000 3.608 44 V HA 0.194 4.314 4.120 -0.000 0.000 0.269 44 V C 0.573 176.521 176.094 -0.242 0.000 1.245 44 V CA 0.149 62.225 62.300 -0.374 0.000 1.138 44 V CB -0.400 31.071 31.823 -0.588 0.000 0.841 44 V HN 0.462 nan 8.190 nan 0.000 0.451 45 E N 0.855 120.956 120.200 -0.166 0.000 2.238 45 E HA 0.005 4.355 4.350 -0.000 0.000 0.264 45 E C 0.091 176.634 176.600 -0.096 0.000 1.136 45 E CA 0.047 56.383 56.400 -0.106 0.000 0.929 45 E CB 0.545 30.196 29.700 -0.082 0.000 1.010 45 E HN 0.195 nan 8.360 nan 0.000 0.440 46 K N 1.846 122.193 120.400 -0.088 0.000 2.564 46 K HA 0.137 4.457 4.320 -0.000 0.000 0.205 46 K C -0.327 176.245 176.600 -0.047 0.000 1.053 46 K CA -0.067 56.178 56.287 -0.070 0.000 1.072 46 K CB 0.105 32.556 32.500 -0.082 0.000 0.822 46 K HN 0.583 nan 8.250 nan 0.000 0.497 47 C N -3.252 116.026 119.300 -0.038 0.000 3.959 47 C HA 0.621 5.081 4.460 -0.000 0.000 0.307 47 C C -1.234 173.745 174.990 -0.018 0.000 5.235 47 C CA -0.836 58.168 59.018 -0.022 0.000 1.562 47 C CB 0.751 28.484 27.740 -0.011 0.000 6.067 47 C HN 0.227 nan 8.230 nan 0.000 0.487 48 D N -0.679 119.716 120.400 -0.009 0.000 2.819 48 D HA 0.696 5.336 4.640 -0.000 0.000 0.232 48 D C 0.537 176.835 176.300 -0.002 0.000 1.160 48 D CA 0.148 54.144 54.000 -0.008 0.000 0.858 48 D CB 2.301 43.098 40.800 -0.006 0.000 1.610 48 D HN 0.875 nan 8.370 nan 0.000 0.481 49 A N 2.638 125.454 122.820 -0.006 0.000 1.930 49 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 49 A C 1.580 179.164 177.584 0.000 0.000 1.176 49 A CA 1.102 53.138 52.037 -0.003 0.000 0.632 49 A CB -0.329 18.665 19.000 -0.011 0.000 0.819 49 A HN 0.707 nan 8.150 nan 0.000 0.445 50 E N -0.198 120.001 120.200 -0.002 0.000 2.230 50 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 50 E C 1.598 178.198 176.600 0.000 0.000 0.987 50 E CA 0.918 57.317 56.400 -0.001 0.000 0.841 50 E CB 0.038 29.737 29.700 -0.002 0.000 0.783 50 E HN 0.492 nan 8.360 nan 0.000 0.481 51 S N 0.494 116.195 115.700 0.001 0.000 2.593 51 S HA 0.114 4.584 4.470 -0.000 0.000 0.217 51 S C 1.724 176.328 174.600 0.007 0.000 0.966 51 S CA 0.326 58.527 58.200 0.003 0.000 0.914 51 S CB 0.385 63.586 63.200 0.001 0.000 0.776 51 S HN 0.282 nan 8.310 nan 0.000 0.523 52 A N 1.553 124.379 122.820 0.010 0.000 1.968 52 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 52 A C 1.987 179.580 177.584 0.015 0.000 1.169 52 A CA 0.882 52.930 52.037 0.018 0.000 0.638 52 A CB -0.309 18.706 19.000 0.026 0.000 0.812 52 A HN 0.482 nan 8.150 nan 0.000 0.446 53 Q N -0.705 119.098 119.800 0.005 0.000 2.432 53 Q HA -0.009 4.330 4.340 -0.000 0.000 0.205 53 Q C 1.525 177.525 176.000 -0.001 0.000 0.945 53 Q CA 0.854 56.655 55.803 -0.003 0.000 0.924 53 Q CB 0.072 28.803 28.738 -0.012 0.000 1.016 53 Q HN 0.649 nan 8.270 nan 0.000 0.503 54 K N -0.391 120.010 120.400 0.003 0.000 2.242 54 K HA 0.015 4.335 4.320 -0.000 0.000 0.200 54 K C 1.943 178.547 176.600 0.007 0.000 1.050 54 K CA 0.408 56.697 56.287 0.004 0.000 0.981 54 K CB 0.178 32.679 32.500 0.002 0.000 0.795 54 K HN -0.036 nan 8.250 nan 0.000 0.477 55 V N 0.913 120.834 119.914 0.011 0.000 2.453 55 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 55 V C 1.855 177.960 176.094 0.017 0.000 1.048 55 V CA 1.313 63.621 62.300 0.013 0.000 1.049 55 V CB 0.294 32.126 31.823 0.015 0.000 0.672 55 V HN 0.135 nan 8.190 nan 0.000 0.457 56 V N -0.043 119.885 119.914 0.022 0.000 2.970 56 V HA -0.119 4.001 4.120 -0.000 0.000 0.260 56 V C 2.290 178.400 176.094 0.026 0.000 1.100 56 V CA 2.087 64.404 62.300 0.029 0.000 1.122 56 V CB -0.361 31.486 31.823 0.040 0.000 0.721 56 V HN 0.692 nan 8.190 nan 0.000 0.483 57 E N -0.493 119.718 120.200 0.018 0.000 2.285 57 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 57 E C 1.897 178.506 176.600 0.015 0.000 0.997 57 E CA 1.061 57.470 56.400 0.016 0.000 0.845 57 E CB 0.126 29.832 29.700 0.009 0.000 0.782 57 E HN 0.708 nan 8.360 nan 0.000 0.491 58 E N 0.050 120.258 120.200 0.013 0.000 2.364 58 E HA 0.020 4.370 4.350 -0.000 0.000 0.196 58 E C 1.871 178.478 176.600 0.011 0.000 0.990 58 E CA 0.014 56.420 56.400 0.011 0.000 0.886 58 E CB 0.312 30.017 29.700 0.008 0.000 0.866 58 E HN 0.148 nan 8.360 nan 0.000 0.493 59 L N 1.205 122.437 121.223 0.014 0.000 2.109 59 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 59 L C 1.225 178.102 176.870 0.012 0.000 1.086 59 L CA 0.543 55.390 54.840 0.013 0.000 0.760 59 L CB -0.061 42.007 42.059 0.015 0.000 0.910 59 L HN 0.005 nan 8.230 nan 0.000 0.437 60 S N -0.995 114.716 115.700 0.017 0.000 2.498 60 S HA 0.232 4.702 4.470 -0.000 0.000 0.314 60 S C 0.674 175.282 174.600 0.015 0.000 1.141 60 S CA -0.009 58.202 58.200 0.018 0.000 1.087 60 S CB 0.638 63.856 63.200 0.029 0.000 1.178 60 S HN 0.367 nan 8.310 nan 0.000 0.533 61 S N 2.622 118.328 115.700 0.010 0.000 2.699 61 S HA 0.315 4.785 4.470 -0.000 0.000 0.277 61 S C 0.158 174.761 174.600 0.006 0.000 1.062 61 S CA -0.420 57.785 58.200 0.008 0.000 1.116 61 S CB -0.594 62.610 63.200 0.007 0.000 0.977 61 S HN 0.617 nan 8.310 nan 0.000 0.498 62 I N 1.959 122.531 120.570 0.004 0.000 3.076 62 I HA 0.496 4.666 4.170 -0.000 0.000 0.313 62 I C 0.185 176.303 176.117 0.001 0.000 1.053 62 I CA -1.389 59.912 61.300 0.002 0.000 1.048 62 I CB 0.881 38.882 38.000 0.001 0.000 1.264 62 I HN 0.130 nan 8.210 nan 0.000 0.498 63 I N 2.782 123.352 120.570 -0.001 0.000 2.680 63 I HA 0.057 4.227 4.170 -0.000 0.000 0.286 63 I C -0.322 175.792 176.117 -0.005 0.000 1.144 63 I CA 1.562 62.861 61.300 -0.002 0.000 1.370 63 I CB -0.876 37.123 38.000 -0.002 0.000 1.420 63 I HN 0.705 nan 8.210 nan 0.000 0.540 64 S N 7.192 122.887 115.700 -0.007 0.000 3.211 64 S HA 0.640 5.110 4.470 -0.000 0.000 0.320 64 S C -0.688 173.901 174.600 -0.018 0.000 1.225 64 S CA -0.736 57.455 58.200 -0.014 0.000 1.044 64 S CB 1.842 65.034 63.200 -0.014 0.000 1.410 64 S HN 0.655 nan 8.310 nan 0.000 0.640 65 R N 0.292 120.773 120.500 -0.031 0.000 2.817 65 R HA 0.448 4.788 4.340 -0.000 0.000 0.268 65 R C 0.250 176.516 176.300 -0.056 0.000 1.027 65 R CA -0.655 55.420 56.100 -0.042 0.000 0.928 65 R CB 1.124 31.388 30.300 -0.060 0.000 1.228 65 R HN 0.603 nan 8.270 nan 0.000 0.469 66 E N 0.875 121.040 120.200 -0.058 0.000 2.106 66 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 66 E C 1.050 177.531 176.600 -0.198 0.000 0.984 66 E CA 1.630 58.004 56.400 -0.043 0.000 0.806 66 E CB 0.134 29.868 29.700 0.055 0.000 0.750 66 E HN 0.556 nan 8.360 nan 0.000 0.458 67 D N 0.864 120.999 120.400 -0.442 0.000 2.097 67 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 67 D C 2.078 178.147 176.300 -0.386 0.000 0.989 67 D CA 0.947 54.445 54.000 -0.835 0.000 0.827 67 D CB -0.693 39.622 40.800 -0.809 0.000 0.966 67 D HN 0.138 nan 8.370 nan 0.000 0.456 68 V N 0.577 120.365 119.914 -0.209 0.000 2.379 68 V HA -0.107 4.013 4.120 -0.000 0.000 0.245 68 V C 2.601 178.661 176.094 -0.056 0.000 1.044 68 V CA 1.385 63.623 62.300 -0.104 0.000 1.036 68 V CB -0.333 31.448 31.823 -0.070 0.000 0.664 68 V HN 0.062 nan 8.190 nan 0.000 0.453 69 R N 0.126 120.597 120.500 -0.049 0.000 2.115 69 R HA 0.027 4.367 4.340 -0.000 0.000 0.230 69 R C 2.289 178.598 176.300 0.014 0.000 1.111 69 R CA 1.359 57.453 56.100 -0.010 0.000 0.976 69 R CB -0.470 29.829 30.300 -0.002 0.000 0.870 69 R HN 0.592 nan 8.270 nan 0.000 0.445 70 A N 0.251 123.080 122.820 0.014 0.000 2.021 70 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 70 A C 2.102 179.737 177.584 0.085 0.000 1.163 70 A CA 0.546 52.623 52.037 0.066 0.000 0.676 70 A CB -0.086 18.989 19.000 0.125 0.000 0.818 70 A HN 0.168 nan 8.150 nan 0.000 0.453 71 V N -0.705 119.247 119.914 0.062 0.000 2.788 71 V HA -0.025 4.095 4.120 -0.000 0.000 0.251 71 V C 1.883 178.060 176.094 0.139 0.000 1.068 71 V CA 1.260 63.634 62.300 0.124 0.000 1.090 71 V CB -0.209 31.672 31.823 0.096 0.000 0.710 71 V HN 0.444 nan 8.190 nan 0.000 0.467 72 L N 0.287 121.553 121.223 0.073 0.000 2.599 72 L HA 0.277 4.617 4.340 -0.000 0.000 0.230 72 L C 2.332 179.233 176.870 0.051 0.000 1.141 72 L CA 1.341 56.212 54.840 0.052 0.000 0.877 72 L CB -0.670 41.403 42.059 0.024 0.000 1.009 72 L HN 0.305 nan 8.230 nan 0.000 0.447 73 A N -1.161 121.701 122.820 0.071 0.000 2.119 73 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 73 A C 2.191 179.812 177.584 0.062 0.000 1.153 73 A CA 1.570 53.643 52.037 0.060 0.000 0.692 73 A CB -0.269 18.769 19.000 0.064 0.000 0.799 73 A HN 0.467 nan 8.150 nan 0.000 0.458 74 S N -1.782 113.971 115.700 0.088 0.000 2.589 74 S HA 0.240 4.710 4.470 -0.000 0.000 0.235 74 S C 1.467 176.051 174.600 -0.026 0.000 1.051 74 S CA 0.266 58.503 58.200 0.062 0.000 0.978 74 S CB -0.484 62.815 63.200 0.164 0.000 0.929 74 S HN 0.343 nan 8.310 nan 0.000 0.523 75 I N 1.679 122.231 120.570 -0.029 0.000 2.286 75 I HA -0.028 4.142 4.170 -0.000 0.000 0.245 75 I C 0.204 176.287 176.117 -0.057 0.000 1.104 75 I CA 0.252 61.502 61.300 -0.084 0.000 1.397 75 I CB -0.363 37.604 38.000 -0.054 0.000 1.072 75 I HN 0.335 nan 8.210 nan 0.000 0.417 76 C N 1.721 121.005 119.300 -0.027 0.000 3.106 76 C HA -0.050 4.410 4.460 -0.000 0.000 0.292 76 C C -2.072 172.905 174.990 -0.022 0.000 1.009 76 C CA -1.614 57.391 59.018 -0.022 0.000 2.579 76 C CB -2.589 25.135 27.740 -0.027 0.000 1.535 76 C HN 0.297 nan 8.230 nan 0.000 0.470 77 P HA 0.605 nan 4.420 nan 0.000 0.297 77 P C 0.558 177.852 177.300 -0.011 0.000 1.319 77 P CA -0.274 62.818 63.100 -0.014 0.000 0.810 77 P CB 0.767 32.461 31.700 -0.009 0.000 0.947 78 I N 0.272 120.835 120.570 -0.012 0.000 2.512 78 I HA 0.008 4.178 4.170 -0.000 0.000 0.247 78 I C 0.706 176.818 176.117 -0.008 0.000 1.094 78 I CA 0.755 62.049 61.300 -0.010 0.000 1.427 78 I CB -0.588 37.405 38.000 -0.012 0.000 1.149 78 I HN 0.229 nan 8.210 nan 0.000 0.438 79 T N 3.385 117.934 114.554 -0.009 0.000 2.907 79 T HA 0.094 4.444 4.350 -0.000 0.000 0.298 79 T C -1.608 173.089 174.700 -0.006 0.000 1.017 79 T CA -1.066 61.029 62.100 -0.007 0.000 1.118 79 T CB 0.855 69.718 68.868 -0.007 0.000 0.948 79 T HN 0.097 nan 8.240 nan 0.000 0.531 80 P HA -0.095 nan 4.420 nan 0.000 0.221 80 P C 0.717 178.014 177.300 -0.004 0.000 1.145 80 P CA 0.995 64.092 63.100 -0.004 0.000 0.795 80 P CB 0.285 31.983 31.700 -0.004 0.000 0.775 81 D N 0.063 120.461 120.400 -0.004 0.000 2.162 81 D HA -0.119 4.521 4.640 -0.000 0.000 0.203 81 D C 1.934 178.231 176.300 -0.005 0.000 0.967 81 D CA 0.949 54.946 54.000 -0.004 0.000 0.840 81 D CB -0.189 40.609 40.800 -0.004 0.000 0.972 81 D HN 0.204 nan 8.370 nan 0.000 0.482 82 E N 0.656 120.852 120.200 -0.006 0.000 2.216 82 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 82 E C 1.828 178.424 176.600 -0.007 0.000 0.988 82 E CA 0.119 56.515 56.400 -0.007 0.000 0.834 82 E CB 0.042 29.736 29.700 -0.010 0.000 0.772 82 E HN -0.058 nan 8.360 nan 0.000 0.479 83 V N 0.301 120.211 119.914 -0.006 0.000 3.041 83 V HA -0.018 4.102 4.120 -0.000 0.000 0.260 83 V C 1.576 177.668 176.094 -0.003 0.000 1.105 83 V CA 1.041 63.339 62.300 -0.004 0.000 1.125 83 V CB -0.288 31.533 31.823 -0.004 0.000 0.730 83 V HN 0.162 nan 8.190 nan 0.000 0.479 84 R N 0.136 120.634 120.500 -0.003 0.000 2.328 84 R HA 0.019 4.359 4.340 -0.000 0.000 0.206 84 R C 1.965 178.263 176.300 -0.002 0.000 0.990 84 R CA 0.779 56.877 56.100 -0.003 0.000 1.085 84 R CB -0.132 30.167 30.300 -0.003 0.000 0.998 84 R HN 0.718 nan 8.270 nan 0.000 0.484 85 S N -0.304 115.395 115.700 -0.002 0.000 2.603 85 S HA 0.050 4.520 4.470 -0.000 0.000 0.220 85 S C 0.645 175.246 174.600 0.002 0.000 0.967 85 S CA 0.128 58.328 58.200 -0.000 0.000 0.920 85 S CB 0.021 63.220 63.200 -0.001 0.000 0.773 85 S HN 0.066 nan 8.310 nan 0.000 0.529 86 I N 1.689 122.259 120.570 0.000 0.000 2.503 86 I HA 0.420 4.590 4.170 -0.000 0.000 0.277 86 I C -0.134 175.982 176.117 -0.003 0.000 1.078 86 I CA -0.115 61.185 61.300 -0.000 0.000 1.184 86 I CB 1.398 39.397 38.000 -0.001 0.000 1.353 86 I HN 0.059 nan 8.210 nan 0.000 0.490 87 L N 5.259 126.480 121.223 -0.002 0.000 2.966 87 L HA 0.282 4.622 4.340 -0.000 0.000 0.262 87 L C 1.878 178.746 176.870 -0.003 0.000 1.165 87 L CA 0.325 55.163 54.840 -0.003 0.000 0.978 87 L CB 0.220 42.278 42.059 -0.002 0.000 1.337 87 L HN 0.539 nan 8.230 nan 0.000 0.563 88 I N -3.133 117.436 120.570 -0.002 0.000 2.876 88 I HA -0.051 4.119 4.170 -0.000 0.000 0.264 88 I C 1.667 177.780 176.117 -0.006 0.000 1.204 88 I CA 1.404 62.704 61.300 -0.001 0.000 1.485 88 I CB -0.681 37.321 38.000 0.003 0.000 1.103 88 I HN 0.235 nan 8.210 nan 0.000 0.446 89 M N 0.799 120.392 119.600 -0.011 0.000 2.495 89 M HA 0.059 4.539 4.480 -0.000 0.000 0.237 89 M C 0.395 176.684 176.300 -0.019 0.000 1.131 89 M CA 0.618 55.906 55.300 -0.021 0.000 1.032 89 M CB -0.116 32.465 32.600 -0.032 0.000 1.513 89 M HN 0.099 nan 8.290 nan 0.000 0.488 90 D N -1.176 119.216 120.400 -0.013 0.000 2.417 90 D HA 0.028 4.668 4.640 -0.000 0.000 0.207 90 D C 1.840 178.135 176.300 -0.008 0.000 1.075 90 D CA 0.356 54.349 54.000 -0.011 0.000 0.851 90 D CB 0.272 41.066 40.800 -0.009 0.000 0.976 90 D HN 0.027 nan 8.370 nan 0.000 0.505 91 S N -0.129 115.567 115.700 -0.007 0.000 2.428 91 S HA -0.010 4.460 4.470 -0.000 0.000 0.230 91 S C 1.049 175.646 174.600 -0.005 0.000 1.014 91 S CA 0.221 58.418 58.200 -0.004 0.000 0.957 91 S CB -0.093 63.105 63.200 -0.003 0.000 0.784 91 S HN 0.119 nan 8.310 nan 0.000 0.499 92 N N 0.000 118.696 118.700 -0.007 0.000 1.763 92 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 92 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 92 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 92 N HN 0.000 nan 8.380 nan 0.000 0.667