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 1bjj_1_E DATA FIRST_RESID 1 DATA SEQUENCE NLLQFNKMIK XEETGKNAIP FYAFYGcYcG WGGQGKPKDG TDRccFVHDc DATA SEQUENCE cYGRLVXXNX cXXXXXNTKS DIYSYSLKEG YITcGKXGTN cEEQIcEcDR DATA SEQUENCE VAAEcFRRNL DTYNNGYMFY RDXSKcTETS EEc 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.574 175.510 0.107 0.000 1.280 1 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 1 N CB 0.000 38.402 38.487 -0.141 0.000 1.341 2 L N 1.636 122.967 121.223 0.181 0.000 2.187 2 L HA -0.122 4.218 4.340 0.000 0.000 0.213 2 L C 1.526 178.503 176.870 0.179 0.000 1.100 2 L CA 0.682 55.682 54.840 0.267 0.000 0.765 2 L CB -0.297 41.901 42.059 0.231 0.000 0.904 2 L HN 0.643 nan 8.230 nan 0.000 0.437 3 L N -0.475 120.804 121.223 0.093 0.000 2.156 3 L HA -0.154 4.186 4.340 0.000 0.000 0.208 3 L C 2.506 179.423 176.870 0.077 0.000 1.095 3 L CA 1.641 56.518 54.840 0.062 0.000 0.770 3 L CB -0.838 41.241 42.059 0.033 0.000 0.914 3 L HN 0.349 nan 8.230 nan 0.000 0.439 4 Q N -2.291 117.548 119.800 0.064 0.000 2.137 4 Q HA -0.161 4.179 4.340 0.000 0.000 0.198 4 Q C 2.060 178.155 176.000 0.157 0.000 0.960 4 Q CA 0.808 56.659 55.803 0.080 0.000 0.847 4 Q CB -0.212 28.441 28.738 -0.142 0.000 0.915 4 Q HN 0.299 nan 8.270 nan 0.000 0.448 5 F N 2.631 122.604 119.950 0.039 0.000 2.126 5 F HA -0.195 4.332 4.527 0.000 0.000 0.299 5 F C 1.584 177.399 175.800 0.026 0.000 1.096 5 F CA 1.354 59.386 58.000 0.053 0.000 1.255 5 F CB -0.481 38.589 39.000 0.116 0.000 0.997 5 F HN 0.017 nan 8.300 nan 0.000 0.479 6 N N 0.793 119.483 118.700 -0.016 0.000 2.061 6 N HA -0.226 4.514 4.740 0.000 0.000 0.193 6 N C 1.938 177.425 175.510 -0.039 0.000 1.030 6 N CA 1.674 54.648 53.050 -0.126 0.000 0.856 6 N CB -0.451 38.011 38.487 -0.042 0.000 1.023 6 N HN 0.297 nan 8.380 nan 0.000 0.424 7 K N 0.167 120.600 120.400 0.056 0.000 2.032 7 K HA -0.047 4.273 4.320 0.000 0.000 0.209 7 K C 1.996 178.659 176.600 0.104 0.000 1.048 7 K CA 1.309 57.658 56.287 0.104 0.000 0.927 7 K CB -0.083 32.538 32.500 0.202 0.000 0.712 7 K HN 0.137 nan 8.250 nan 0.000 0.441 8 M N 0.032 119.703 119.600 0.117 0.000 2.108 8 M HA -0.183 4.297 4.480 0.000 0.000 0.261 8 M C 2.081 178.407 176.300 0.044 0.000 1.066 8 M CA 1.544 56.909 55.300 0.108 0.000 1.107 8 M CB -0.273 32.406 32.600 0.131 0.000 1.356 8 M HN 0.182 nan 8.290 nan 0.000 0.406 9 I N -0.607 119.943 120.570 -0.033 0.000 2.179 9 I HA -0.224 3.946 4.170 0.000 0.000 0.242 9 I C 1.762 177.829 176.117 -0.083 0.000 1.088 9 I CA 0.776 62.005 61.300 -0.118 0.000 1.357 9 I CB -0.299 37.517 38.000 -0.308 0.000 1.051 9 I HN 0.146 nan 8.210 nan 0.000 0.409 13 E N -0.074 120.121 120.200 -0.007 0.000 2.107 13 E HA -0.025 4.325 4.350 0.000 0.000 0.191 13 E C 1.720 178.298 176.600 -0.037 0.000 0.982 13 E CA 2.144 58.529 56.400 -0.025 0.000 0.809 13 E CB 0.074 29.765 29.700 -0.014 0.000 0.756 13 E HN 0.355 nan 8.360 nan 0.000 0.459 14 T N -4.572 109.952 114.554 -0.050 0.000 2.985 14 T HA 0.309 4.659 4.350 0.000 0.000 0.254 14 T C 1.540 176.185 174.700 -0.091 0.000 1.021 14 T CA 0.743 62.803 62.100 -0.068 0.000 0.957 14 T CB 0.494 69.313 68.868 -0.083 0.000 1.047 14 T HN 0.251 nan 8.240 nan 0.000 0.511 15 G N 1.390 110.146 108.800 -0.074 0.000 2.212 15 G HA2 -0.267 3.693 3.960 0.000 0.000 0.266 15 G HA3 -0.267 3.693 3.960 0.000 0.000 0.266 15 G C 0.033 174.867 174.900 -0.110 0.000 0.978 15 G CA 0.562 45.614 45.100 -0.080 0.000 0.632 15 G HN 0.717 nan 8.290 nan 0.000 0.537 16 K N 0.278 120.599 120.400 -0.132 0.000 2.095 16 K HA 0.489 4.809 4.320 0.000 0.000 0.252 16 K C 0.123 176.737 176.600 0.023 0.000 0.977 16 K CA -0.634 55.550 56.287 -0.172 0.000 0.900 16 K CB 0.710 33.003 32.500 -0.346 0.000 1.060 16 K HN 0.281 nan 8.250 nan 0.000 0.449 17 N N 0.551 119.351 118.700 0.167 0.000 2.455 17 N HA 0.107 4.847 4.740 0.000 0.000 0.280 17 N C 0.624 176.268 175.510 0.223 0.000 1.055 17 N CA -0.308 52.846 53.050 0.173 0.000 0.961 17 N CB 1.510 40.107 38.487 0.184 0.000 1.121 17 N HN 0.648 nan 8.380 nan 0.000 0.476 18 A N 3.310 126.181 122.820 0.084 0.000 1.915 18 A HA -0.172 4.148 4.320 0.000 0.000 0.220 18 A C 0.768 178.386 177.584 0.057 0.000 1.198 18 A CA 1.292 53.348 52.037 0.032 0.000 0.647 18 A CB -0.547 18.380 19.000 -0.123 0.000 0.825 18 A HN 0.662 nan 8.150 nan 0.000 0.456 19 I N 0.372 120.973 120.570 0.053 0.000 2.336 19 I HA 0.223 4.394 4.170 0.000 0.000 0.292 19 I C -1.433 174.729 176.117 0.074 0.000 0.991 19 I CA -1.723 59.614 61.300 0.063 0.000 1.227 19 I CB 2.165 40.211 38.000 0.077 0.000 1.366 19 I HN 0.137 nan 8.210 nan 0.000 0.466 20 P HA 0.089 nan 4.420 nan 0.000 0.252 20 P C 1.493 178.769 177.300 -0.041 0.000 1.211 20 P CA 0.350 63.522 63.100 0.119 0.000 0.824 20 P CB 0.212 32.023 31.700 0.185 0.000 1.077 21 F N -0.287 119.676 119.950 0.022 0.000 2.167 21 F HA -0.192 4.335 4.527 0.000 0.000 0.301 21 F C 1.372 176.884 175.800 -0.480 0.000 1.066 21 F CA 1.721 59.603 58.000 -0.196 0.000 1.285 21 F CB -1.243 37.538 39.000 -0.365 0.000 1.032 21 F HN -0.011 nan 8.300 nan 0.000 0.495 22 Y N -2.743 117.539 120.300 -0.029 0.000 2.672 22 Y HA 0.512 5.062 4.550 0.000 0.000 0.252 22 Y C 1.451 177.204 175.900 -0.245 0.000 1.132 22 Y CA 0.038 58.011 58.100 -0.212 0.000 1.228 22 Y CB -0.177 37.982 38.460 -0.502 0.000 1.310 22 Y HN -0.069 nan 8.280 nan 0.000 0.549 23 A N -0.564 122.073 122.820 -0.304 0.000 2.095 23 A HA 0.224 4.544 4.320 0.000 0.000 0.212 23 A C 0.189 177.160 177.584 -1.021 0.000 1.162 23 A CA 0.798 52.379 52.037 -0.759 0.000 0.753 23 A CB -0.324 17.945 19.000 -1.217 0.000 0.840 23 A HN 0.258 nan 8.150 nan 0.000 0.468 24 F N -1.804 118.062 119.950 -0.139 0.000 2.576 24 F HA 0.388 4.915 4.527 0.000 0.000 0.365 24 F C -0.581 175.145 175.800 -0.124 0.000 1.506 24 F CA -1.155 56.718 58.000 -0.211 0.000 1.113 24 F CB -0.256 38.373 39.000 -0.619 0.000 1.293 24 F HN 0.132 nan 8.300 nan 0.000 0.540 25 Y N 1.011 121.306 120.300 -0.008 0.000 2.377 25 Y HA 0.674 5.224 4.550 0.000 0.000 0.339 25 Y C 0.923 176.828 175.900 0.008 0.000 1.011 25 Y CA 0.005 58.104 58.100 -0.002 0.000 1.093 25 Y CB 1.301 39.728 38.460 -0.056 0.000 1.201 25 Y HN 0.555 nan 8.280 nan 0.000 0.455 26 G N 2.765 111.315 108.800 -0.417 0.000 2.574 26 G HA2 -0.343 3.617 3.960 0.000 0.000 0.282 26 G HA3 -0.343 3.617 3.960 0.000 0.000 0.282 26 G C 0.766 175.611 174.900 -0.093 0.000 1.257 26 G CA 0.164 45.005 45.100 -0.432 0.000 0.956 26 G HN 0.889 nan 8.290 nan 0.000 0.560 27 c N -1.765 116.784 118.600 -0.085 0.000 2.551 27 c HA 0.385 4.955 4.570 0.000 0.000 0.277 27 c C 2.085 176.022 174.090 -0.254 0.000 1.349 27 c CA 1.417 57.687 56.329 -0.098 0.000 1.750 27 c CB -0.934 41.498 42.510 -0.131 0.000 2.058 27 c HN 0.505 nan 8.230 nan 0.000 0.518 28 Y N -1.408 118.949 120.300 0.094 0.000 2.430 28 Y HA 0.265 4.815 4.550 0.000 0.000 0.254 28 Y C 1.392 177.392 175.900 0.166 0.000 1.088 28 Y CA -0.338 57.847 58.100 0.141 0.000 1.267 28 Y CB -0.173 38.409 38.460 0.203 0.000 1.204 28 Y HN 0.071 nan 8.280 nan 0.000 0.515 29 c N 2.507 121.291 118.600 0.307 0.000 2.595 29 c HA 0.575 5.145 4.570 0.000 0.000 0.374 29 c C 1.162 175.355 174.090 0.172 0.000 1.250 29 c CA 0.728 57.226 56.329 0.281 0.000 1.595 29 c CB -1.658 41.053 42.510 0.336 0.000 2.257 29 c HN 0.816 nan 8.230 nan 0.000 0.568 30 G N 3.243 112.144 108.800 0.170 0.000 2.352 30 G HA2 -0.099 3.861 3.960 0.000 0.000 0.324 30 G HA3 -0.099 3.861 3.960 0.000 0.000 0.324 30 G C -0.500 174.568 174.900 0.280 0.000 1.249 30 G CA -0.619 44.560 45.100 0.133 0.000 1.053 30 G HN 0.714 nan 8.290 nan 0.000 0.492 31 W N 2.054 123.364 121.300 0.018 0.000 2.209 31 W HA 0.344 5.004 4.660 0.000 0.000 0.344 31 W C 1.372 177.930 176.519 0.064 0.000 1.285 31 W CA 2.026 59.406 57.345 0.059 0.000 1.267 31 W CB 0.161 29.662 29.460 0.067 0.000 1.167 31 W HN 2.105 nan 8.180 nan 0.000 0.574 32 G N 2.031 110.374 108.800 -0.763 0.000 2.578 32 G HA2 0.152 4.112 3.960 0.000 0.000 0.284 32 G HA3 0.152 4.112 3.960 0.000 0.000 0.284 32 G C -0.048 174.717 174.900 -0.225 0.000 1.283 32 G CA 0.034 44.840 45.100 -0.491 0.000 0.944 32 G HN 1.766 nan 8.290 nan 0.000 0.558 33 G N -1.828 106.834 108.800 -0.230 0.000 2.542 33 G HA2 0.718 4.678 3.960 0.000 0.000 0.391 33 G HA3 0.718 4.678 3.960 0.000 0.000 0.391 33 G C -0.939 173.642 174.900 -0.531 0.000 1.551 33 G CA 0.741 45.577 45.100 -0.440 0.000 0.946 33 G HN 2.299 nan 8.290 nan 0.000 0.662 34 Q N 0.720 120.011 119.800 -0.847 0.000 2.647 34 Q HA 0.834 5.174 4.340 0.000 0.000 0.283 34 Q C 0.360 176.220 176.000 -0.234 0.000 0.943 34 Q CA -0.050 55.559 55.803 -0.324 0.000 0.813 34 Q CB 1.356 30.029 28.738 -0.110 0.000 1.477 34 Q HN 2.559 nan 8.270 nan 0.000 0.393 35 G N 0.715 109.563 108.800 0.080 0.000 2.445 35 G HA2 -0.049 3.912 3.960 0.000 0.000 0.212 35 G HA3 -0.049 3.912 3.960 0.000 0.000 0.212 35 G C -1.456 173.562 174.900 0.196 0.000 1.217 35 G CA -0.606 44.546 45.100 0.087 0.000 1.002 35 G HN 0.563 nan 8.290 nan 0.000 0.574 36 K N 1.325 121.792 120.400 0.112 0.000 2.292 36 K HA 0.516 4.836 4.320 0.000 0.000 0.257 36 K C -2.727 173.893 176.600 0.034 0.000 0.940 36 K CA -1.685 54.611 56.287 0.016 0.000 0.811 36 K CB 2.143 34.609 32.500 -0.058 0.000 1.120 36 K HN 0.231 nan 8.250 nan 0.000 0.428 37 P HA -0.026 nan 4.420 nan 0.000 0.263 37 P C 0.357 177.577 177.300 -0.132 0.000 1.175 37 P CA 0.119 63.193 63.100 -0.043 0.000 0.761 37 P CB 0.560 32.152 31.700 -0.179 0.000 0.794 38 K N 2.012 122.262 120.400 -0.250 0.000 2.062 38 K HA -0.039 4.281 4.320 0.000 0.000 0.205 38 K C 0.762 177.146 176.600 -0.362 0.000 1.051 38 K CA 1.602 57.609 56.287 -0.465 0.000 0.941 38 K CB -0.176 31.654 32.500 -1.117 0.000 0.719 38 K HN 0.687 nan 8.250 nan 0.000 0.440 39 D N -4.422 115.823 120.400 -0.258 0.000 2.825 39 D HA 0.193 4.833 4.640 0.000 0.000 0.327 39 D C 1.208 177.513 176.300 0.007 0.000 1.277 39 D CA -0.153 53.791 54.000 -0.092 0.000 0.950 39 D CB -0.050 40.722 40.800 -0.048 0.000 1.438 39 D HN -0.035 nan 8.370 nan 0.000 0.526 40 G N -0.408 108.423 108.800 0.052 0.000 2.513 40 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 40 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 40 G C 1.204 176.182 174.900 0.130 0.000 1.160 40 G CA 2.214 47.361 45.100 0.079 0.000 0.767 40 G HN 0.565 nan 8.290 nan 0.000 0.571 41 T N 0.530 115.189 114.554 0.174 0.000 2.684 41 T HA -0.137 4.214 4.350 0.000 0.000 0.267 41 T C 2.030 176.911 174.700 0.302 0.000 1.036 41 T CA 1.586 63.844 62.100 0.262 0.000 1.148 41 T CB -0.369 68.576 68.868 0.129 0.000 0.863 41 T HN 0.281 nan 8.240 nan 0.000 0.436 42 D N 0.601 121.149 120.400 0.245 0.000 2.218 42 D HA -0.077 4.564 4.640 0.000 0.000 0.204 42 D C 2.226 178.654 176.300 0.212 0.000 0.976 42 D CA 0.769 54.917 54.000 0.246 0.000 0.853 42 D CB -0.155 40.691 40.800 0.077 0.000 0.939 42 D HN 0.291 nan 8.370 nan 0.000 0.481 43 R N -0.734 119.850 120.500 0.139 0.000 2.115 43 R HA -0.033 4.307 4.340 0.000 0.000 0.226 43 R C 2.156 178.549 176.300 0.155 0.000 1.100 43 R CA 1.082 57.257 56.100 0.126 0.000 0.980 43 R CB -0.344 29.995 30.300 0.065 0.000 0.875 43 R HN 0.212 nan 8.270 nan 0.000 0.445 44 c N -0.304 118.378 118.600 0.136 0.000 2.413 44 c HA -0.151 4.419 4.570 0.000 0.000 0.276 44 c C 2.851 176.960 174.090 0.032 0.000 1.236 44 c CA 0.522 56.859 56.329 0.013 0.000 1.735 44 c CB -1.053 41.397 42.510 -0.100 0.000 2.031 44 c HN 0.676 nan 8.230 nan 0.000 0.474 45 c N 0.254 118.982 118.600 0.214 0.000 2.413 45 c HA -0.156 4.414 4.570 0.000 0.000 0.277 45 c C 2.452 176.654 174.090 0.186 0.000 1.228 45 c CA 1.361 57.843 56.329 0.256 0.000 1.731 45 c CB -1.684 41.059 42.510 0.390 0.000 2.042 45 c HN 0.683 nan 8.230 nan 0.000 0.468 46 F N 1.963 121.910 119.950 -0.005 0.000 2.065 46 F HA -0.193 4.334 4.527 0.000 0.000 0.298 46 F C 2.190 177.893 175.800 -0.162 0.000 1.112 46 F CA 2.088 59.937 58.000 -0.252 0.000 1.212 46 F CB -0.772 37.890 39.000 -0.563 0.000 0.975 46 F HN 0.066 nan 8.300 nan 0.000 0.476 47 V N 0.595 120.331 119.914 -0.296 0.000 2.469 47 V HA -0.342 3.779 4.120 0.000 0.000 0.251 47 V C 2.599 178.503 176.094 -0.317 0.000 1.064 47 V CA 2.304 64.377 62.300 -0.378 0.000 1.066 47 V CB -1.180 30.550 31.823 -0.154 0.000 0.667 47 V HN 0.565 nan 8.190 nan 0.000 0.461 48 H N -0.148 118.729 119.070 -0.322 0.000 2.421 48 H HA -0.160 4.396 4.556 0.000 0.000 0.298 48 H C 2.071 177.152 175.328 -0.412 0.000 1.087 48 H CA 1.732 57.542 56.048 -0.396 0.000 1.330 48 H CB 0.161 29.696 29.762 -0.378 0.000 1.388 48 H HN 0.413 nan 8.280 nan 0.000 0.526 49 D N -0.114 120.141 120.400 -0.241 0.000 2.097 49 D HA -0.116 4.524 4.640 0.000 0.000 0.197 49 D C 2.493 178.643 176.300 -0.250 0.000 0.984 49 D CA 1.020 54.904 54.000 -0.193 0.000 0.826 49 D CB -0.578 40.164 40.800 -0.097 0.000 0.973 49 D HN 0.364 nan 8.370 nan 0.000 0.460 50 c N 0.136 118.497 118.600 -0.399 0.000 2.425 50 c HA -0.111 4.459 4.570 0.000 0.000 0.277 50 c C 3.004 176.954 174.090 -0.233 0.000 1.280 50 c CA -0.097 56.028 56.329 -0.340 0.000 1.744 50 c CB -1.013 41.217 42.510 -0.466 0.000 1.989 50 c HN 0.474 nan 8.230 nan 0.000 0.491 51 c N -0.061 118.376 118.600 -0.273 0.000 2.436 51 c HA -0.142 4.428 4.570 0.000 0.000 0.277 51 c C 2.667 176.701 174.090 -0.094 0.000 1.241 51 c CA 1.104 57.302 56.329 -0.219 0.000 1.721 51 c CB -1.449 40.864 42.510 -0.329 0.000 2.043 51 c HN 0.644 nan 8.230 nan 0.000 0.472 52 Y N 1.341 121.434 120.300 -0.344 0.000 2.224 52 Y HA 0.033 4.583 4.550 0.000 0.000 0.289 52 Y C 2.690 178.490 175.900 -0.166 0.000 1.146 52 Y CA 1.254 59.199 58.100 -0.260 0.000 1.182 52 Y CB -1.499 36.812 38.460 -0.248 0.000 0.983 52 Y HN 0.447 nan 8.280 nan 0.000 0.524 53 G N -0.662 108.139 108.800 0.001 0.000 2.462 53 G HA2 -0.302 3.658 3.960 0.000 0.000 0.220 53 G HA3 -0.302 3.658 3.960 0.000 0.000 0.220 53 G C 1.898 176.770 174.900 -0.047 0.000 1.121 53 G CA 0.771 45.851 45.100 -0.035 0.000 0.758 53 G HN 0.269 nan 8.290 nan 0.000 0.559 54 R N -1.017 119.447 120.500 -0.060 0.000 2.236 54 R HA 0.138 4.478 4.340 0.000 0.000 0.208 54 R C 0.287 176.552 176.300 -0.058 0.000 1.036 54 R CA 0.200 56.264 56.100 -0.061 0.000 1.001 54 R CB 0.029 30.285 30.300 -0.072 0.000 0.896 54 R HN 0.162 nan 8.270 nan 0.000 0.464 55 L N 1.532 122.715 121.223 -0.065 0.000 2.701 55 L HA 0.201 4.541 4.340 0.000 0.000 0.237 55 L C 0.381 177.207 176.870 -0.072 0.000 1.204 55 L CA -0.582 54.211 54.840 -0.079 0.000 1.109 55 L CB -0.470 41.518 42.059 -0.118 0.000 1.409 55 L HN -0.076 nan 8.230 nan 0.000 0.428 68 T N -1.164 113.262 114.554 -0.213 0.000 2.822 68 T HA -0.168 4.182 4.350 0.000 0.000 0.270 68 T C 1.366 175.897 174.700 -0.281 0.000 1.064 68 T CA 1.231 63.064 62.100 -0.445 0.000 1.131 68 T CB 0.113 68.411 68.868 -0.950 0.000 0.858 68 T HN 0.367 nan 8.240 nan 0.000 0.483 69 K N 0.568 120.922 120.400 -0.076 0.000 2.166 69 K HA 0.166 4.486 4.320 0.000 0.000 0.201 69 K C 2.677 179.315 176.600 0.063 0.000 1.052 69 K CA 1.113 57.446 56.287 0.076 0.000 0.969 69 K CB 0.164 32.748 32.500 0.139 0.000 0.761 69 K HN 0.332 nan 8.250 nan 0.000 0.459 70 S N 0.662 116.377 115.700 0.025 0.000 2.441 70 S HA -0.032 4.438 4.470 0.000 0.000 0.224 70 S C 0.401 175.000 174.600 -0.002 0.000 1.043 70 S CA -0.089 58.120 58.200 0.015 0.000 0.948 70 S CB -0.034 63.173 63.200 0.012 0.000 0.810 70 S HN 0.220 nan 8.310 nan 0.000 0.504 71 D N 2.070 122.469 120.400 -0.001 0.000 2.520 71 D HA 0.028 4.668 4.640 0.000 0.000 0.243 71 D C -0.479 175.818 176.300 -0.005 0.000 1.160 71 D CA 0.362 54.367 54.000 0.008 0.000 0.877 71 D CB 0.068 40.880 40.800 0.020 0.000 1.150 71 D HN 0.214 nan 8.370 nan 0.000 0.494 72 I N 5.303 125.854 120.570 -0.031 0.000 2.396 72 I HA 0.080 4.251 4.170 0.000 0.000 0.289 72 I C 0.070 176.177 176.117 -0.017 0.000 1.056 72 I CA -0.681 60.556 61.300 -0.106 0.000 1.365 72 I CB 0.211 38.173 38.000 -0.064 0.000 1.407 72 I HN 0.302 nan 8.210 nan 0.000 0.509 73 Y N 3.712 124.055 120.300 0.072 0.000 2.631 73 Y HA 0.705 5.255 4.550 0.000 0.000 0.328 73 Y C 0.025 176.009 175.900 0.141 0.000 1.118 73 Y CA -1.743 56.404 58.100 0.078 0.000 1.206 73 Y CB 0.681 39.172 38.460 0.053 0.000 1.337 73 Y HN 0.391 nan 8.280 nan 0.000 0.515 74 S N 1.043 116.998 115.700 0.426 0.000 2.489 74 S HA 0.739 5.209 4.470 0.000 0.000 0.291 74 S C -1.450 173.426 174.600 0.460 0.000 1.151 74 S CA -0.323 58.074 58.200 0.328 0.000 1.082 74 S CB 0.029 63.329 63.200 0.166 0.000 1.019 74 S HN 0.907 nan 8.310 nan 0.000 0.492 75 Y N 0.856 121.274 120.300 0.195 0.000 2.677 75 Y HA 0.713 5.263 4.550 0.000 0.000 0.334 75 Y C -0.984 174.984 175.900 0.115 0.000 1.196 75 Y CA -0.694 57.502 58.100 0.159 0.000 1.059 75 Y CB 0.564 39.163 38.460 0.232 0.000 1.315 75 Y HN 0.767 nan 8.280 nan 0.000 0.455 76 S N 1.746 117.445 115.700 -0.002 0.000 2.625 76 S HA 0.630 5.100 4.470 0.000 0.000 0.271 76 S C -2.222 172.407 174.600 0.049 0.000 1.161 76 S CA -0.988 57.133 58.200 -0.131 0.000 0.820 76 S CB 1.759 64.921 63.200 -0.064 0.000 1.137 76 S HN 0.774 nan 8.310 nan 0.000 0.470 77 L N 1.741 122.975 121.223 0.019 0.000 2.397 77 L HA 0.487 4.827 4.340 0.000 0.000 0.263 77 L C 0.184 177.102 176.870 0.080 0.000 1.136 77 L CA 0.093 54.982 54.840 0.082 0.000 1.019 77 L CB -0.146 41.949 42.059 0.061 0.000 1.352 77 L HN 0.824 nan 8.230 nan 0.000 0.420 78 K N 2.966 123.430 120.400 0.107 0.000 2.262 78 K HA 0.117 4.437 4.320 0.000 0.000 0.288 78 K C 0.198 176.873 176.600 0.125 0.000 1.090 78 K CA 0.020 56.358 56.287 0.085 0.000 0.918 78 K CB 0.212 32.750 32.500 0.063 0.000 1.139 78 K HN 0.215 nan 8.250 nan 0.000 0.462 79 E N 3.010 123.270 120.200 0.101 0.000 2.257 79 E HA -0.164 4.186 4.350 0.000 0.000 0.217 79 E C 0.176 176.930 176.600 0.257 0.000 1.248 79 E CA 1.076 57.554 56.400 0.130 0.000 0.691 79 E CB -1.684 28.055 29.700 0.065 0.000 1.185 79 E HN 1.080 nan 8.360 nan 0.000 0.377 80 G N 0.613 109.511 108.800 0.164 0.000 2.361 80 G HA2 -0.330 3.630 3.960 0.000 0.000 0.294 80 G HA3 -0.330 3.630 3.960 0.000 0.000 0.294 80 G C -0.227 174.728 174.900 0.092 0.000 1.004 80 G CA 0.977 46.145 45.100 0.114 0.000 0.870 80 G HN 0.349 nan 8.290 nan 0.000 0.510 81 Y N -0.970 119.351 120.300 0.034 0.000 2.326 81 Y HA 0.482 5.032 4.550 0.000 0.000 0.329 81 Y C 0.853 176.791 175.900 0.063 0.000 0.973 81 Y CA -1.260 56.863 58.100 0.038 0.000 1.162 81 Y CB 1.219 39.694 38.460 0.026 0.000 1.147 81 Y HN 0.139 nan 8.280 nan 0.000 0.456 82 I N 5.162 125.817 120.570 0.142 0.000 2.680 82 I HA 0.009 4.180 4.170 0.000 0.000 0.286 82 I C 0.028 176.262 176.117 0.195 0.000 1.144 82 I CA 0.576 61.989 61.300 0.188 0.000 1.370 82 I CB -0.112 37.967 38.000 0.131 0.000 1.420 82 I HN 0.572 nan 8.210 nan 0.000 0.540 83 T N 2.786 117.467 114.554 0.213 0.000 2.855 83 T HA 0.387 4.738 4.350 0.000 0.000 0.281 83 T C -0.316 174.487 174.700 0.172 0.000 1.007 83 T CA -0.764 61.430 62.100 0.156 0.000 1.009 83 T CB 1.367 70.305 68.868 0.116 0.000 0.983 83 T HN 0.402 nan 8.240 nan 0.000 0.455 84 c N 3.131 121.789 118.600 0.097 0.000 2.347 84 c HA 0.729 5.299 4.570 0.000 0.000 0.353 84 c C 1.625 175.761 174.090 0.078 0.000 1.273 84 c CA -0.422 55.954 56.329 0.078 0.000 1.861 84 c CB -0.430 42.055 42.510 -0.041 0.000 2.420 84 c HN 1.136 nan 8.230 nan 0.000 0.542 85 G N 2.819 111.691 108.800 0.121 0.000 2.653 85 G HA2 0.289 4.249 3.960 0.000 0.000 0.265 85 G HA3 0.289 4.249 3.960 0.000 0.000 0.265 85 G C -0.184 174.751 174.900 0.059 0.000 1.237 85 G CA -0.254 44.898 45.100 0.088 0.000 0.946 85 G HN 0.718 nan 8.290 nan 0.000 0.522 89 T N -0.808 113.760 114.554 0.022 0.000 2.918 89 T HA 0.342 4.692 4.350 0.000 0.000 0.283 89 T C 1.232 175.930 174.700 -0.003 0.000 1.001 89 T CA 0.440 62.546 62.100 0.009 0.000 1.041 89 T CB 1.768 70.643 68.868 0.011 0.000 1.028 89 T HN 0.568 nan 8.240 nan 0.000 0.511 90 N N 0.326 119.018 118.700 -0.013 0.000 2.132 90 N HA -0.187 4.553 4.740 0.000 0.000 0.191 90 N C 1.610 177.099 175.510 -0.036 0.000 1.015 90 N CA 1.655 54.690 53.050 -0.026 0.000 0.864 90 N CB -0.434 38.037 38.487 -0.027 0.000 1.006 90 N HN 0.725 nan 8.380 nan 0.000 0.430 91 c N 0.774 119.356 118.600 -0.030 0.000 2.453 91 c HA -0.009 4.561 4.570 0.000 0.000 0.277 91 c C 2.591 176.662 174.090 -0.031 0.000 1.262 91 c CA 0.432 56.737 56.329 -0.040 0.000 1.718 91 c CB -1.035 41.455 42.510 -0.032 0.000 2.031 91 c HN 0.548 nan 8.230 nan 0.000 0.480 92 E N 0.593 120.799 120.200 0.009 0.000 2.051 92 E HA -0.226 4.124 4.350 0.000 0.000 0.192 92 E C 2.047 178.620 176.600 -0.044 0.000 0.991 92 E CA 1.346 57.782 56.400 0.060 0.000 0.799 92 E CB -0.170 29.598 29.700 0.113 0.000 0.748 92 E HN 0.631 nan 8.360 nan 0.000 0.449 93 E N 0.049 120.219 120.200 -0.050 0.000 2.110 93 E HA -0.196 4.154 4.350 0.000 0.000 0.193 93 E C 2.179 178.699 176.600 -0.134 0.000 0.988 93 E CA 0.792 57.138 56.400 -0.090 0.000 0.804 93 E CB 0.173 29.843 29.700 -0.049 0.000 0.745 93 E HN 0.119 nan 8.360 nan 0.000 0.458 94 Q N 0.216 119.948 119.800 -0.114 0.000 2.020 94 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 94 Q C 2.310 178.216 176.000 -0.157 0.000 0.974 94 Q CA 1.070 56.801 55.803 -0.120 0.000 0.829 94 Q CB -0.321 28.360 28.738 -0.095 0.000 0.894 94 Q HN 0.353 nan 8.270 nan 0.000 0.433 95 I N 0.155 120.624 120.570 -0.167 0.000 2.208 95 I HA -0.343 3.827 4.170 0.000 0.000 0.245 95 I C 2.691 178.618 176.117 -0.316 0.000 1.097 95 I CA 1.033 62.232 61.300 -0.167 0.000 1.363 95 I CB -0.381 37.549 38.000 -0.117 0.000 1.051 95 I HN 0.263 nan 8.210 nan 0.000 0.413 96 c N 0.920 119.144 118.600 -0.627 0.000 2.413 96 c HA -0.187 4.383 4.570 0.000 0.000 0.276 96 c C 2.863 176.679 174.090 -0.457 0.000 1.248 96 c CA 1.260 57.013 56.329 -0.961 0.000 1.742 96 c CB -0.945 41.006 42.510 -0.932 0.000 2.017 96 c HN 0.452 nan 8.230 nan 0.000 0.481 97 E N 0.006 120.031 120.200 -0.292 0.000 2.058 97 E HA -0.172 4.178 4.350 0.000 0.000 0.194 97 E C 2.290 178.773 176.600 -0.194 0.000 0.997 97 E CA 1.668 57.950 56.400 -0.196 0.000 0.801 97 E CB -0.808 28.805 29.700 -0.145 0.000 0.746 97 E HN 0.770 nan 8.360 nan 0.000 0.450 98 c N 1.188 119.670 118.600 -0.198 0.000 2.413 98 c HA -0.153 4.417 4.570 0.000 0.000 0.276 98 c C 2.247 176.195 174.090 -0.237 0.000 1.236 98 c CA 0.809 56.995 56.329 -0.239 0.000 1.735 98 c CB -0.858 41.487 42.510 -0.276 0.000 2.031 98 c HN 0.413 nan 8.230 nan 0.000 0.474 99 D N 0.043 120.272 120.400 -0.286 0.000 2.097 99 D HA -0.108 4.532 4.640 0.000 0.000 0.197 99 D C 2.295 178.439 176.300 -0.260 0.000 0.984 99 D CA 0.915 54.618 54.000 -0.494 0.000 0.826 99 D CB -0.554 40.012 40.800 -0.391 0.000 0.973 99 D HN 0.460 nan 8.370 nan 0.000 0.460 100 R N 0.731 121.110 120.500 -0.203 0.000 2.080 100 R HA -0.136 4.205 4.340 0.000 0.000 0.236 100 R C 2.224 178.454 176.300 -0.117 0.000 1.137 100 R CA 1.229 57.255 56.100 -0.124 0.000 0.943 100 R CB -0.427 29.806 30.300 -0.111 0.000 0.846 100 R HN 0.020 nan 8.270 nan 0.000 0.431 101 V N 0.969 120.799 119.914 -0.140 0.000 2.287 101 V HA -0.284 3.836 4.120 0.000 0.000 0.248 101 V C 2.492 178.466 176.094 -0.201 0.000 1.053 101 V CA 2.063 64.278 62.300 -0.142 0.000 1.027 101 V CB -0.803 30.938 31.823 -0.137 0.000 0.646 101 V HN 0.581 nan 8.190 nan 0.000 0.447 102 A N -0.170 122.495 122.820 -0.258 0.000 1.873 102 A HA -0.089 4.231 4.320 0.000 0.000 0.215 102 A C 2.453 179.647 177.584 -0.650 0.000 1.186 102 A CA 2.021 53.765 52.037 -0.487 0.000 0.616 102 A CB -0.882 17.816 19.000 -0.504 0.000 0.823 102 A HN 0.584 nan 8.150 nan 0.000 0.442 103 A N -0.088 122.588 122.820 -0.240 0.000 1.917 103 A HA -0.238 4.082 4.320 0.000 0.000 0.219 103 A C 1.933 179.459 177.584 -0.098 0.000 1.182 103 A CA 1.897 53.891 52.037 -0.071 0.000 0.633 103 A CB -0.569 18.475 19.000 0.074 0.000 0.819 103 A HN 0.670 nan 8.150 nan 0.000 0.448 104 E N -1.337 118.790 120.200 -0.121 0.000 2.072 104 E HA -0.154 4.196 4.350 0.000 0.000 0.190 104 E C 2.075 178.624 176.600 -0.086 0.000 0.982 104 E CA 0.913 57.260 56.400 -0.088 0.000 0.803 104 E CB -0.412 29.235 29.700 -0.087 0.000 0.755 104 E HN 0.675 nan 8.360 nan 0.000 0.453 105 c N 0.707 119.211 118.600 -0.161 0.000 2.403 105 c HA -0.181 4.389 4.570 0.000 0.000 0.277 105 c C 2.348 176.429 174.090 -0.014 0.000 1.248 105 c CA 0.651 56.902 56.329 -0.129 0.000 1.762 105 c CB -1.181 41.193 42.510 -0.227 0.000 2.014 105 c HN 0.319 nan 8.230 nan 0.000 0.486 106 F N 0.945 120.848 119.950 -0.078 0.000 2.134 106 F HA -0.004 4.523 4.527 0.000 0.000 0.299 106 F C 2.674 178.446 175.800 -0.047 0.000 1.097 106 F CA 1.617 59.556 58.000 -0.102 0.000 1.264 106 F CB -1.100 37.678 39.000 -0.370 0.000 1.001 106 F HN 0.259 nan 8.300 nan 0.000 0.479 107 R N 0.353 120.927 120.500 0.124 0.000 2.066 107 R HA -0.114 4.227 4.340 0.000 0.000 0.232 107 R C 2.382 178.712 176.300 0.051 0.000 1.131 107 R CA 1.203 57.335 56.100 0.053 0.000 0.955 107 R CB -0.161 30.140 30.300 0.001 0.000 0.851 107 R HN 0.176 nan 8.270 nan 0.000 0.432 108 R N 0.003 120.528 120.500 0.041 0.000 2.159 108 R HA -0.067 4.273 4.340 0.000 0.000 0.237 108 R C 1.176 177.515 176.300 0.065 0.000 1.131 108 R CA 1.145 57.267 56.100 0.036 0.000 0.982 108 R CB -0.167 30.144 30.300 0.019 0.000 0.868 108 R HN 0.362 nan 8.270 nan 0.000 0.453 109 N N 0.453 119.217 118.700 0.107 0.000 2.235 109 N HA 0.056 4.796 4.740 0.000 0.000 0.209 109 N C 1.349 176.957 175.510 0.163 0.000 1.122 109 N CA 0.001 53.133 53.050 0.136 0.000 0.845 109 N CB 0.529 39.118 38.487 0.169 0.000 1.004 109 N HN 0.206 nan 8.380 nan 0.000 0.499 110 L N 1.498 122.799 121.223 0.130 0.000 2.127 110 L HA -0.216 4.124 4.340 0.000 0.000 0.211 110 L C 2.230 179.169 176.870 0.116 0.000 1.089 110 L CA 1.404 56.308 54.840 0.106 0.000 0.757 110 L CB -0.381 41.695 42.059 0.028 0.000 0.899 110 L HN 0.234 nan 8.230 nan 0.000 0.434 111 D N -0.962 119.494 120.400 0.094 0.000 2.149 111 D HA -0.213 4.427 4.640 0.000 0.000 0.198 111 D C 1.546 177.915 176.300 0.115 0.000 0.990 111 D CA 1.939 55.990 54.000 0.085 0.000 0.839 111 D CB -0.519 40.319 40.800 0.064 0.000 0.948 111 D HN 0.395 nan 8.370 nan 0.000 0.460 112 T N -3.861 110.778 114.554 0.141 0.000 3.134 112 T HA 0.093 4.443 4.350 0.000 0.000 0.260 112 T C 0.333 175.160 174.700 0.212 0.000 1.027 112 T CA -0.893 61.299 62.100 0.152 0.000 0.913 112 T CB -1.075 67.868 68.868 0.126 0.000 1.046 112 T HN 0.134 nan 8.240 nan 0.000 0.553 113 Y N 3.206 123.567 120.300 0.101 0.000 2.632 113 Y HA 0.337 4.887 4.550 0.000 0.000 0.329 113 Y C 0.071 176.093 175.900 0.203 0.000 1.174 113 Y CA -0.471 57.695 58.100 0.110 0.000 1.469 113 Y CB 0.283 38.730 38.460 -0.021 0.000 1.242 113 Y HN 0.204 nan 8.280 nan 0.000 0.540 114 N N 5.332 124.024 118.700 -0.013 0.000 2.479 114 N HA 0.172 4.912 4.740 0.000 0.000 0.261 114 N C 0.013 175.522 175.510 -0.001 0.000 0.979 114 N CA -0.332 52.759 53.050 0.068 0.000 0.930 114 N CB 0.357 38.899 38.487 0.092 0.000 1.172 114 N HN 0.863 nan 8.380 nan 0.000 0.499 115 N N 1.700 120.482 118.700 0.136 0.000 2.348 115 N HA -0.125 4.615 4.740 0.000 0.000 0.185 115 N C 1.249 176.804 175.510 0.074 0.000 1.019 115 N CA 0.827 54.011 53.050 0.222 0.000 0.880 115 N CB 0.178 38.822 38.487 0.263 0.000 0.965 115 N HN 0.656 nan 8.380 nan 0.000 0.437 116 G N -0.707 108.047 108.800 -0.077 0.000 2.559 116 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 116 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 116 G C 0.760 175.509 174.900 -0.250 0.000 1.126 116 G CA 0.373 45.366 45.100 -0.179 0.000 0.778 116 G HN 0.340 nan 8.290 nan 0.000 0.543 117 Y N -0.452 119.694 120.300 -0.257 0.000 2.500 117 Y HA 0.406 4.956 4.550 0.000 0.000 0.270 117 Y C 1.615 177.219 175.900 -0.493 0.000 1.134 117 Y CA -0.823 56.935 58.100 -0.570 0.000 1.293 117 Y CB 0.058 37.741 38.460 -1.294 0.000 1.063 117 Y HN 0.039 nan 8.280 nan 0.000 0.534 118 M N 0.006 119.585 119.600 -0.035 0.000 2.238 118 M HA 0.051 4.531 4.480 0.000 0.000 0.350 118 M C -0.485 175.967 176.300 0.254 0.000 1.321 118 M CA 0.453 55.848 55.300 0.158 0.000 1.097 118 M CB -0.091 32.696 32.600 0.313 0.000 1.713 118 M HN 0.358 nan 8.290 nan 0.000 0.455 119 F N 2.674 122.717 119.950 0.155 0.000 3.071 119 F HA -0.290 4.237 4.527 0.000 0.000 0.295 119 F C -0.691 175.170 175.800 0.101 0.000 0.919 119 F CA 0.570 58.625 58.000 0.092 0.000 1.050 119 F CB -2.471 36.509 39.000 -0.034 0.000 1.040 119 F HN 0.543 nan 8.300 nan 0.000 0.692 120 Y N 2.624 122.974 120.300 0.083 0.000 2.393 120 Y HA 0.422 4.972 4.550 0.000 0.000 0.338 120 Y C 0.987 176.921 175.900 0.057 0.000 1.029 120 Y CA -0.890 57.242 58.100 0.052 0.000 1.239 120 Y CB 0.330 38.799 38.460 0.016 0.000 1.170 120 Y HN -0.054 nan 8.280 nan 0.000 0.515 121 R N 4.760 125.138 120.500 -0.204 0.000 2.522 121 R HA -0.051 4.289 4.340 0.000 0.000 0.284 121 R C 0.109 176.351 176.300 -0.097 0.000 1.032 121 R CA 0.106 56.129 56.100 -0.128 0.000 1.049 121 R CB 0.025 30.220 30.300 -0.175 0.000 0.956 121 R HN 0.820 nan 8.270 nan 0.000 0.422 125 K N 0.839 121.169 120.400 -0.117 0.000 2.458 125 K HA 0.407 4.727 4.320 0.000 0.000 0.194 125 K C -0.073 176.584 176.600 0.095 0.000 1.024 125 K CA 0.477 56.713 56.287 -0.085 0.000 1.108 125 K CB -0.048 32.252 32.500 -0.334 0.000 0.846 125 K HN 0.391 nan 8.250 nan 0.000 0.518 126 c N 1.937 120.592 118.600 0.092 0.000 2.306 126 c HA 0.173 4.743 4.570 0.000 0.000 0.341 126 c C 0.277 174.391 174.090 0.040 0.000 1.381 126 c CA -0.625 55.766 56.329 0.103 0.000 1.784 126 c CB -1.264 41.281 42.510 0.058 0.000 2.555 126 c HN 0.229 nan 8.230 nan 0.000 0.565 127 T N 3.852 118.428 114.554 0.037 0.000 2.875 127 T HA 0.361 4.711 4.350 0.000 0.000 0.307 127 T C -0.007 174.708 174.700 0.025 0.000 1.013 127 T CA 0.304 62.416 62.100 0.021 0.000 0.970 127 T CB -0.127 68.748 68.868 0.012 0.000 0.986 127 T HN 0.777 nan 8.240 nan 0.000 0.536 128 E N 0.898 121.112 120.200 0.024 0.000 2.392 128 E HA 0.161 4.511 4.350 0.000 0.000 0.281 128 E C -1.341 175.273 176.600 0.023 0.000 1.088 128 E CA -1.107 55.306 56.400 0.021 0.000 0.850 128 E CB 0.368 30.081 29.700 0.022 0.000 1.267 128 E HN 0.281 nan 8.360 nan 0.000 0.438 129 T N 1.546 116.110 114.554 0.018 0.000 2.792 129 T HA 0.136 4.486 4.350 0.000 0.000 0.286 129 T C 0.354 175.072 174.700 0.031 0.000 0.970 129 T CA -0.077 62.036 62.100 0.022 0.000 1.187 129 T CB -0.157 68.720 68.868 0.014 0.000 0.915 129 T HN 0.429 nan 8.240 nan 0.000 0.529 130 S N 3.617 119.352 115.700 0.058 0.000 2.558 130 S HA 0.025 4.495 4.470 0.000 0.000 0.293 130 S C 0.670 175.310 174.600 0.066 0.000 1.292 130 S CA -0.569 57.696 58.200 0.109 0.000 1.063 130 S CB 0.469 63.761 63.200 0.154 0.000 0.831 130 S HN 0.701 nan 8.310 nan 0.000 0.499 131 E N 1.182 121.377 120.200 -0.008 0.000 2.425 131 E HA 0.041 4.391 4.350 0.000 0.000 0.258 131 E C -0.023 176.630 176.600 0.089 0.000 1.151 131 E CA -0.078 56.262 56.400 -0.100 0.000 0.958 131 E CB 0.440 29.827 29.700 -0.522 0.000 0.968 131 E HN 0.482 nan 8.360 nan 0.000 0.451 132 E N 0.464 120.731 120.200 0.112 0.000 2.204 132 E HA 0.197 4.547 4.350 0.000 0.000 0.276 132 E C -0.481 176.265 176.600 0.244 0.000 0.974 132 E CA -0.495 55.998 56.400 0.154 0.000 0.815 132 E CB 1.433 31.178 29.700 0.075 0.000 1.119 132 E HN 0.456 nan 8.360 nan 0.000 0.393 133 c N 0.000 118.682 118.600 0.136 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.332 56.329 0.005 0.000 1.963 133 c CB 0.000 42.436 42.510 -0.124 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568