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 3d18_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.342 176.300 0.071 0.000 1.140 0 M CA 0.000 55.331 55.300 0.051 0.000 0.988 0 M CB 0.000 32.642 32.600 0.070 0.000 1.302 1 I N 0.586 121.199 120.570 0.072 0.000 2.634 1 I HA 0.452 4.638 4.170 0.028 0.000 0.284 1 I C -0.361 175.878 176.117 0.203 0.000 1.124 1 I CA 0.423 61.777 61.300 0.089 0.000 1.417 1 I CB 0.490 38.506 38.000 0.027 0.000 1.396 1 I HN 0.627 nan 8.210 nan 0.000 0.571 2 Q N 5.296 125.207 119.800 0.185 0.000 2.347 2 Q HA 0.624 4.981 4.340 0.028 0.000 0.271 2 Q C -1.135 175.006 176.000 0.236 0.000 1.064 2 Q CA -0.897 55.056 55.803 0.250 0.000 0.800 2 Q CB 2.677 31.518 28.738 0.172 0.000 1.304 2 Q HN 0.630 nan 8.270 nan 0.000 0.438 3 R N 0.967 121.656 120.500 0.315 0.000 2.513 3 R HA 0.386 4.743 4.340 0.028 0.000 0.301 3 R C -0.687 175.763 176.300 0.250 0.000 0.968 3 R CA -0.585 55.662 56.100 0.245 0.000 0.872 3 R CB 2.257 32.688 30.300 0.217 0.000 1.177 3 R HN 0.453 nan 8.270 nan 0.000 0.444 4 T N 4.190 118.842 114.554 0.164 0.000 2.907 4 T HA 0.253 4.620 4.350 0.028 0.000 0.298 4 T C -2.118 172.597 174.700 0.025 0.000 1.017 4 T CA -1.624 60.528 62.100 0.087 0.000 1.118 4 T CB 0.690 69.612 68.868 0.089 0.000 0.948 4 T HN 0.309 nan 8.240 nan 0.000 0.531 5 P HA 0.199 nan 4.420 nan 0.000 0.271 5 P C -0.739 176.561 177.300 -0.000 0.000 1.216 5 P CA -0.259 62.808 63.100 -0.056 0.000 0.771 5 P CB 0.522 32.009 31.700 -0.354 0.000 0.864 6 K N 2.789 123.223 120.400 0.056 0.000 2.237 6 K HA 0.474 4.811 4.320 0.028 0.000 0.270 6 K C 0.082 176.702 176.600 0.033 0.000 1.015 6 K CA -0.293 56.023 56.287 0.049 0.000 0.949 6 K CB 0.426 32.969 32.500 0.070 0.000 0.976 6 K HN 0.441 nan 8.250 nan 0.000 0.472 7 I N 2.352 122.954 120.570 0.054 0.000 2.478 7 I HA 0.178 4.365 4.170 0.028 0.000 0.287 7 I C -0.787 175.418 176.117 0.146 0.000 1.042 7 I CA -0.663 60.679 61.300 0.071 0.000 1.067 7 I CB 1.922 39.939 38.000 0.030 0.000 1.233 7 I HN 0.417 nan 8.210 nan 0.000 0.431 8 Q N 5.407 125.356 119.800 0.249 0.000 2.340 8 Q HA 0.658 5.015 4.340 0.028 0.000 0.268 8 Q C -1.314 174.962 176.000 0.459 0.000 1.031 8 Q CA -0.890 55.121 55.803 0.347 0.000 0.804 8 Q CB 3.572 32.526 28.738 0.359 0.000 1.286 8 Q HN 0.411 nan 8.270 nan 0.000 0.448 9 V N 3.519 123.679 119.914 0.409 0.000 2.448 9 V HA 0.648 4.784 4.120 0.028 0.000 0.295 9 V C -0.954 175.453 176.094 0.521 0.000 1.025 9 V CA -0.724 61.767 62.300 0.319 0.000 0.859 9 V CB 0.289 32.252 31.823 0.233 0.000 0.988 9 V HN 0.774 nan 8.190 nan 0.000 0.431 10 Y N 1.536 121.942 120.300 0.177 0.000 2.741 10 Y HA 0.754 5.320 4.550 0.025 0.000 0.339 10 Y C -0.414 175.493 175.900 0.012 0.000 1.226 10 Y CA -1.225 57.028 58.100 0.254 0.000 1.072 10 Y CB 0.903 39.488 38.460 0.207 0.000 1.331 10 Y HN 0.569 nan 8.280 nan 0.000 0.453 11 S N 0.847 116.709 115.700 0.270 0.000 2.608 11 S HA 0.462 4.949 4.470 0.028 0.000 0.291 11 S C 0.728 175.439 174.600 0.186 0.000 1.146 11 S CA -0.547 57.720 58.200 0.111 0.000 1.043 11 S CB 2.246 65.621 63.200 0.293 0.000 1.037 11 S HN 1.033 nan 8.310 nan 0.000 0.520 12 R N 0.681 121.215 120.500 0.056 0.000 2.081 12 R HA -0.056 4.301 4.340 0.028 0.000 0.235 12 R C -0.120 176.068 176.300 -0.187 0.000 1.131 12 R CA 1.335 57.367 56.100 -0.113 0.000 0.960 12 R CB -0.257 29.867 30.300 -0.293 0.000 0.856 12 R HN 0.854 nan 8.270 nan 0.000 0.436 13 H N -0.736 118.442 119.070 0.180 0.000 2.670 13 H HA 0.370 4.943 4.556 0.029 0.000 0.361 13 H C -2.373 173.057 175.328 0.170 0.000 1.169 13 H CA -2.635 53.499 56.048 0.143 0.000 1.198 13 H CB 1.430 31.259 29.762 0.111 0.000 1.700 13 H HN 0.052 nan 8.280 nan 0.000 0.542 14 P HA 0.017 nan 4.420 nan 0.000 0.264 14 P C -0.828 176.609 177.300 0.227 0.000 1.183 14 P CA 0.034 63.267 63.100 0.222 0.000 0.763 14 P CB 0.357 32.146 31.700 0.149 0.000 0.807 15 A N 3.111 126.097 122.820 0.277 0.000 2.492 15 A HA 0.163 4.500 4.320 0.028 0.000 0.254 15 A C 0.274 177.950 177.584 0.154 0.000 1.091 15 A CA 0.141 52.345 52.037 0.279 0.000 0.768 15 A CB -0.365 18.948 19.000 0.521 0.000 1.028 15 A HN 0.579 nan 8.150 nan 0.000 0.498 16 E N 2.907 123.159 120.200 0.085 0.000 2.216 16 E HA 0.167 4.534 4.350 0.028 0.000 0.260 16 E C -0.907 175.700 176.600 0.012 0.000 0.880 16 E CA -0.836 55.590 56.400 0.043 0.000 0.765 16 E CB 0.649 30.361 29.700 0.021 0.000 1.174 16 E HN 0.755 nan 8.360 nan 0.000 0.417 17 N N 2.196 120.913 118.700 0.028 0.000 2.359 17 N HA 0.032 4.789 4.740 0.028 0.000 0.261 17 N C 0.844 176.346 175.510 -0.013 0.000 1.267 17 N CA 1.565 54.625 53.050 0.016 0.000 0.864 17 N CB 1.005 39.513 38.487 0.036 0.000 1.063 17 N HN 0.902 nan 8.380 nan 0.000 0.474 18 G N 1.004 109.782 108.800 -0.037 0.000 2.176 18 G HA2 -0.248 3.729 3.960 0.028 0.000 0.253 18 G HA3 -0.248 3.729 3.960 0.028 0.000 0.253 18 G C -0.101 174.759 174.900 -0.066 0.000 0.979 18 G CA 0.061 45.135 45.100 -0.044 0.000 0.641 18 G HN 0.474 nan 8.290 nan 0.000 0.530 19 K N 0.890 121.237 120.400 -0.089 0.000 2.244 19 K HA 0.574 4.911 4.320 0.028 0.000 0.260 19 K C 0.188 176.695 176.600 -0.155 0.000 0.951 19 K CA -0.423 55.808 56.287 -0.094 0.000 0.826 19 K CB 1.735 34.198 32.500 -0.062 0.000 1.108 19 K HN 0.166 nan 8.250 nan 0.000 0.433 20 S N 2.660 118.278 115.700 -0.137 0.000 2.560 20 S HA 0.101 4.588 4.470 0.028 0.000 0.284 20 S C 0.062 174.578 174.600 -0.140 0.000 1.327 20 S CA 0.106 58.199 58.200 -0.179 0.000 1.055 20 S CB 0.097 63.216 63.200 -0.134 0.000 0.868 20 S HN 0.632 nan 8.310 nan 0.000 0.506 21 N N 1.659 120.230 118.700 -0.215 0.000 3.316 21 N HA 0.512 5.269 4.740 0.028 0.000 0.300 21 N C -2.050 173.438 175.510 -0.036 0.000 1.567 21 N CA -0.576 52.473 53.050 -0.002 0.000 0.821 21 N CB 0.822 39.261 38.487 -0.080 0.000 1.748 21 N HN 0.522 nan 8.380 nan 0.000 0.603 22 F N 0.864 120.934 119.950 0.199 0.000 2.529 22 F HA 0.483 5.026 4.527 0.027 0.000 0.320 22 F C -0.113 175.637 175.800 -0.084 0.000 1.118 22 F CA -0.771 57.297 58.000 0.113 0.000 0.915 22 F CB 1.629 40.626 39.000 -0.005 0.000 1.161 22 F HN 0.210 nan 8.300 nan 0.000 0.445 23 L N 4.969 125.987 121.223 -0.341 0.000 2.276 23 L HA 0.508 4.865 4.340 0.028 0.000 0.286 23 L C -0.876 175.734 176.870 -0.433 0.000 1.061 23 L CA -0.133 54.166 54.840 -0.902 0.000 0.807 23 L CB 0.281 41.366 42.059 -1.623 0.000 1.177 23 L HN 0.455 nan 8.230 nan 0.000 0.429 24 N N 3.641 122.020 118.700 -0.534 0.000 2.314 24 N HA 0.418 5.174 4.740 0.028 0.000 0.304 24 N C -1.473 173.790 175.510 -0.412 0.000 1.073 24 N CA -0.326 52.435 53.050 -0.481 0.000 0.822 24 N CB 1.889 39.809 38.487 -0.944 0.000 1.280 24 N HN 0.625 nan 8.380 nan 0.000 0.489 25 c N 3.390 121.941 118.600 -0.081 0.000 2.344 25 c HA 0.439 5.025 4.570 0.028 0.000 0.326 25 c C -1.071 173.194 174.090 0.292 0.000 1.201 25 c CA -0.734 55.639 56.329 0.075 0.000 1.410 25 c CB -1.161 41.374 42.510 0.042 0.000 2.070 25 c HN 0.675 nan 8.230 nan 0.000 0.445 26 Y N 6.720 127.169 120.300 0.248 0.000 2.342 26 Y HA 0.585 5.155 4.550 0.033 0.000 0.338 26 Y C -0.109 175.958 175.900 0.279 0.000 0.965 26 Y CA -0.636 57.658 58.100 0.324 0.000 1.159 26 Y CB 1.230 39.942 38.460 0.419 0.000 1.157 26 Y HN 0.658 nan 8.280 nan 0.000 0.486 27 V N 3.648 123.527 119.914 -0.059 0.000 2.435 27 V HA 0.930 5.066 4.120 0.028 0.000 0.290 27 V C -0.473 175.579 176.094 -0.069 0.000 1.030 27 V CA -0.284 61.969 62.300 -0.079 0.000 0.881 27 V CB 0.837 32.599 31.823 -0.102 0.000 0.983 27 V HN 0.836 nan 8.190 nan 0.000 0.445 28 S N 1.812 117.527 115.700 0.024 0.000 2.607 28 S HA 0.844 5.330 4.470 0.028 0.000 0.273 28 S C 0.577 175.323 174.600 0.243 0.000 1.148 28 S CA -0.014 58.245 58.200 0.099 0.000 0.833 28 S CB 1.286 64.370 63.200 -0.193 0.000 1.130 28 S HN 2.647 nan 8.310 nan 0.000 0.470 29 G N 0.396 109.288 108.800 0.152 0.000 2.153 29 G HA2 -0.180 3.796 3.960 0.028 0.000 0.252 29 G HA3 -0.180 3.796 3.960 0.028 0.000 0.252 29 G C -0.257 174.746 174.900 0.172 0.000 0.994 29 G CA 0.582 45.755 45.100 0.122 0.000 0.698 29 G HN 1.694 nan 8.290 nan 0.000 0.521 30 F N -0.839 119.178 119.950 0.110 0.000 2.470 30 F HA 0.910 5.453 4.527 0.027 0.000 0.329 30 F C -0.106 175.901 175.800 0.344 0.000 1.072 30 F CA -1.975 56.079 58.000 0.091 0.000 0.989 30 F CB 1.396 40.277 39.000 -0.200 0.000 1.193 30 F HN 0.268 nan 8.300 nan 0.000 0.481 31 H N 1.642 120.966 119.070 0.422 0.000 3.038 31 H HA 0.475 5.046 4.556 0.025 0.000 0.362 31 H C -3.089 172.526 175.328 0.479 0.000 1.167 31 H CA -1.841 54.478 56.048 0.453 0.000 1.197 31 H CB 2.785 32.705 29.762 0.264 0.000 1.840 31 H HN 0.472 nan 8.280 nan 0.000 0.540 32 P HA 0.027 nan 4.420 nan 0.000 0.275 32 P C 0.390 177.731 177.300 0.068 0.000 1.270 32 P CA 0.036 62.765 63.100 -0.618 0.000 0.791 32 P CB 0.776 32.197 31.700 -0.466 0.000 1.089 33 S N -2.340 113.228 115.700 -0.219 0.000 2.489 33 S HA -0.034 4.453 4.470 0.028 0.000 0.228 33 S C 0.429 175.058 174.600 0.049 0.000 0.995 33 S CA 0.083 58.085 58.200 -0.330 0.000 0.934 33 S CB -0.883 61.637 63.200 -1.134 0.000 0.771 33 S HN 0.377 nan 8.310 nan 0.000 0.522 34 D N 1.840 122.233 120.400 -0.011 0.000 2.451 34 D HA 0.294 4.951 4.640 0.028 0.000 0.254 34 D C -0.389 175.950 176.300 0.065 0.000 1.204 34 D CA 0.603 54.596 54.000 -0.012 0.000 0.896 34 D CB 0.697 41.448 40.800 -0.081 0.000 1.136 34 D HN 0.386 nan 8.370 nan 0.000 0.499 35 I N 0.835 121.414 120.570 0.015 0.000 2.918 35 I HA 0.165 4.352 4.170 0.028 0.000 0.301 35 I C -1.409 174.645 176.117 -0.105 0.000 1.312 35 I CA -0.704 60.560 61.300 -0.060 0.000 1.007 35 I CB 2.835 40.657 38.000 -0.297 0.000 1.281 35 I HN 0.180 nan 8.210 nan 0.000 0.440 36 E N 5.623 125.731 120.200 -0.154 0.000 2.224 36 E HA 0.663 5.030 4.350 0.028 0.000 0.265 36 E C -2.012 174.411 176.600 -0.294 0.000 0.878 36 E CA -0.612 55.679 56.400 -0.181 0.000 0.759 36 E CB 2.141 31.767 29.700 -0.123 0.000 1.164 36 E HN 0.378 nan 8.360 nan 0.000 0.414 37 V N 4.416 124.054 119.914 -0.460 0.000 2.577 37 V HA 0.359 4.495 4.120 0.028 0.000 0.303 37 V C -0.919 174.889 176.094 -0.477 0.000 1.042 37 V CA -0.936 60.984 62.300 -0.632 0.000 0.872 37 V CB 1.948 32.984 31.823 -1.312 0.000 0.998 37 V HN 0.713 nan 8.190 nan 0.000 0.423 38 D N 3.865 124.098 120.400 -0.278 0.000 2.342 38 D HA 0.628 5.285 4.640 0.028 0.000 0.243 38 D C -0.605 175.623 176.300 -0.120 0.000 1.019 38 D CA -0.300 53.605 54.000 -0.159 0.000 0.864 38 D CB 2.810 43.551 40.800 -0.098 0.000 1.315 38 D HN 0.303 nan 8.370 nan 0.000 0.468 39 L N 1.615 122.798 121.223 -0.067 0.000 2.309 39 L HA 0.484 4.841 4.340 0.028 0.000 0.282 39 L C -0.322 176.549 176.870 0.000 0.000 1.036 39 L CA -0.706 54.113 54.840 -0.036 0.000 0.806 39 L CB 1.050 43.084 42.059 -0.042 0.000 1.220 39 L HN 0.106 nan 8.230 nan 0.000 0.429 40 L N 3.697 124.937 121.223 0.028 0.000 2.346 40 L HA 0.548 4.905 4.340 0.028 0.000 0.276 40 L C -0.350 176.539 176.870 0.031 0.000 1.006 40 L CA -0.643 54.210 54.840 0.022 0.000 0.817 40 L CB 2.025 44.084 42.059 0.001 0.000 1.272 40 L HN 0.514 nan 8.230 nan 0.000 0.421 41 K N 3.473 123.847 120.400 -0.043 0.000 2.394 41 K HA 0.273 4.609 4.320 0.028 0.000 0.260 41 K C -0.393 176.088 176.600 -0.199 0.000 0.967 41 K CA -0.485 55.651 56.287 -0.251 0.000 0.855 41 K CB 0.692 33.111 32.500 -0.135 0.000 1.101 41 K HN 0.652 nan 8.250 nan 0.000 0.433 42 N N 3.273 121.828 118.700 -0.241 0.000 2.716 42 N HA -0.223 4.533 4.740 0.028 0.000 0.250 42 N C 0.526 175.994 175.510 -0.070 0.000 1.033 42 N CA 1.484 54.457 53.050 -0.128 0.000 0.727 42 N CB -1.211 37.210 38.487 -0.109 0.000 0.950 42 N HN 1.116 nan 8.380 nan 0.000 0.541 43 G N -1.526 107.240 108.800 -0.056 0.000 2.179 43 G HA2 -0.309 3.668 3.960 0.028 0.000 0.260 43 G HA3 -0.309 3.668 3.960 0.028 0.000 0.260 43 G C -0.240 174.644 174.900 -0.028 0.000 0.977 43 G CA 0.630 45.711 45.100 -0.031 0.000 0.641 43 G HN 0.454 nan 8.290 nan 0.000 0.533 44 E N 0.051 120.231 120.200 -0.033 0.000 2.195 44 E HA 0.424 4.791 4.350 0.028 0.000 0.271 44 E C 0.391 176.981 176.600 -0.015 0.000 0.923 44 E CA -0.991 55.395 56.400 -0.023 0.000 0.790 44 E CB 1.577 31.265 29.700 -0.021 0.000 1.155 44 E HN 0.440 nan 8.360 nan 0.000 0.402 45 R N 2.815 123.308 120.500 -0.012 0.000 2.484 45 R HA 0.114 4.471 4.340 0.028 0.000 0.293 45 R C -0.090 176.212 176.300 0.004 0.000 1.023 45 R CA -0.069 56.026 56.100 -0.009 0.000 1.037 45 R CB 0.087 30.378 30.300 -0.015 0.000 0.951 45 R HN 0.452 nan 8.270 nan 0.000 0.418 46 I N 4.266 124.845 120.570 0.014 0.000 2.496 46 I HA 0.038 4.225 4.170 0.028 0.000 0.285 46 I C 0.566 176.693 176.117 0.016 0.000 1.080 46 I CA 0.119 61.435 61.300 0.027 0.000 1.404 46 I CB 1.146 39.172 38.000 0.044 0.000 1.403 46 I HN 0.596 nan 8.210 nan 0.000 0.539 47 E N 6.051 126.261 120.200 0.017 0.000 2.349 47 E HA 0.203 4.570 4.350 0.028 0.000 0.265 47 E C -0.218 176.389 176.600 0.012 0.000 1.064 47 E CA -0.650 55.758 56.400 0.013 0.000 0.886 47 E CB 0.607 30.314 29.700 0.012 0.000 1.036 47 E HN 0.393 nan 8.360 nan 0.000 0.413 48 K N -0.687 119.720 120.400 0.011 0.000 3.129 48 K HA -0.161 4.175 4.320 0.028 0.000 0.273 48 K C -0.543 176.049 176.600 -0.012 0.000 1.123 48 K CA -0.012 56.277 56.287 0.004 0.000 0.800 48 K CB -1.839 30.663 32.500 0.004 0.000 1.238 48 K HN 0.248 nan 8.250 nan 0.000 0.492 49 V N 1.676 121.590 119.914 -0.001 0.000 2.655 49 V HA -0.036 4.101 4.120 0.028 0.000 0.300 49 V C 1.103 177.148 176.094 -0.080 0.000 1.044 49 V CA 0.552 62.837 62.300 -0.026 0.000 1.095 49 V CB 0.878 32.730 31.823 0.047 0.000 0.952 49 V HN 0.166 nan 8.190 nan 0.000 0.485 50 E N 3.183 123.182 120.200 -0.335 0.000 2.250 50 E HA 0.619 4.986 4.350 0.028 0.000 0.269 50 E C -0.905 175.319 176.600 -0.627 0.000 1.018 50 E CA -0.612 55.462 56.400 -0.544 0.000 0.873 50 E CB 1.614 30.807 29.700 -0.844 0.000 1.134 50 E HN 0.974 nan 8.360 nan 0.000 0.403 51 H N -2.424 116.343 119.070 -0.505 0.000 2.980 51 H HA 0.411 4.986 4.556 0.030 0.000 0.367 51 H C -0.804 174.460 175.328 -0.106 0.000 1.206 51 H CA -1.088 54.685 56.048 -0.458 0.000 1.126 51 H CB 0.894 30.007 29.762 -1.082 0.000 1.838 51 H HN 0.419 nan 8.280 nan 0.000 0.552 52 S N 0.858 116.600 115.700 0.071 0.000 2.608 52 S HA 0.111 4.598 4.470 0.028 0.000 0.261 52 S C -0.250 174.380 174.600 0.051 0.000 1.314 52 S CA -0.747 57.500 58.200 0.079 0.000 0.992 52 S CB 0.500 63.803 63.200 0.173 0.000 0.935 52 S HN 0.672 nan 8.310 nan 0.000 0.564 53 D N 0.875 121.292 120.400 0.030 0.000 2.350 53 D HA 0.195 4.852 4.640 0.028 0.000 0.249 53 D C 0.112 176.448 176.300 0.060 0.000 1.119 53 D CA -0.355 53.670 54.000 0.042 0.000 0.886 53 D CB 0.622 41.431 40.800 0.014 0.000 1.195 53 D HN 0.504 nan 8.370 nan 0.000 0.437 54 L N 2.325 123.596 121.223 0.080 0.000 2.667 54 L HA -0.023 4.334 4.340 0.028 0.000 0.278 54 L C 0.210 177.098 176.870 0.030 0.000 1.217 54 L CA 1.117 55.999 54.840 0.070 0.000 0.935 54 L CB -0.043 42.057 42.059 0.069 0.000 1.193 54 L HN 0.260 nan 8.230 nan 0.000 0.493 55 S N 3.894 119.510 115.700 -0.141 0.000 2.685 55 S HA 0.890 5.377 4.470 0.028 0.000 0.282 55 S C -1.086 173.237 174.600 -0.461 0.000 1.159 55 S CA -0.521 57.461 58.200 -0.363 0.000 0.833 55 S CB 0.962 63.855 63.200 -0.513 0.000 1.151 55 S HN 0.520 nan 8.310 nan 0.000 0.485 56 F N -0.555 119.177 119.950 -0.364 0.000 2.626 56 F HA 0.828 5.371 4.527 0.027 0.000 0.311 56 F C -0.188 175.630 175.800 0.030 0.000 1.088 56 F CA -0.927 56.914 58.000 -0.264 0.000 0.949 56 F CB 0.861 39.618 39.000 -0.405 0.000 1.322 56 F HN 0.389 nan 8.300 nan 0.000 0.461 57 S N 0.639 116.518 115.700 0.300 0.000 2.686 57 S HA 0.290 4.776 4.470 0.028 0.000 0.270 57 S C 0.961 175.558 174.600 -0.004 0.000 1.194 57 S CA -0.872 57.427 58.200 0.164 0.000 0.990 57 S CB 1.142 64.419 63.200 0.128 0.000 1.029 57 S HN 0.696 nan 8.310 nan 0.000 0.560 58 K N 1.027 121.360 120.400 -0.111 0.000 2.152 58 K HA -0.143 4.194 4.320 0.028 0.000 0.206 58 K C 0.932 177.261 176.600 -0.452 0.000 1.048 58 K CA 1.547 57.670 56.287 -0.272 0.000 0.933 58 K CB -0.311 32.077 32.500 -0.188 0.000 0.721 58 K HN 0.638 nan 8.250 nan 0.000 0.447 59 D N -1.251 118.990 120.400 -0.265 0.000 2.324 59 D HA -0.134 4.523 4.640 0.028 0.000 0.235 59 D C -0.084 176.139 176.300 -0.128 0.000 1.095 59 D CA -0.046 53.828 54.000 -0.210 0.000 0.871 59 D CB -0.483 40.281 40.800 -0.060 0.000 0.906 59 D HN 0.400 nan 8.370 nan 0.000 0.522 60 W N -0.101 121.130 121.300 -0.115 0.000 1.628 60 W HA -0.299 4.375 4.660 0.024 0.000 0.245 60 W C 0.483 176.678 176.519 -0.540 0.000 0.995 60 W CA 0.510 57.632 57.345 -0.372 0.000 0.424 60 W CB -2.361 26.837 29.460 -0.436 0.000 2.004 60 W HN 0.203 nan 8.180 nan 0.000 1.271 61 S N 0.765 116.383 115.700 -0.137 0.000 2.576 61 S HA 0.572 5.059 4.470 0.028 0.000 0.276 61 S C -0.213 174.197 174.600 -0.317 0.000 1.339 61 S CA -0.586 57.487 58.200 -0.212 0.000 1.039 61 S CB 0.829 64.009 63.200 -0.034 0.000 0.902 61 S HN 0.062 nan 8.310 nan 0.000 0.516 62 F N 1.514 121.263 119.950 -0.335 0.000 2.370 62 F HA 0.557 5.098 4.527 0.023 0.000 0.324 62 F C 0.197 175.682 175.800 -0.525 0.000 1.116 62 F CA -0.599 57.074 58.000 -0.545 0.000 1.123 62 F CB 0.823 39.285 39.000 -0.898 0.000 1.238 62 F HN 0.747 nan 8.300 nan 0.000 0.536 63 Y N -0.239 120.075 120.300 0.024 0.000 2.534 63 Y HA 0.838 5.403 4.550 0.025 0.000 0.345 63 Y C -1.996 174.081 175.900 0.295 0.000 1.031 63 Y CA -1.859 56.320 58.100 0.132 0.000 1.022 63 Y CB 1.087 39.606 38.460 0.098 0.000 1.292 63 Y HN 0.468 nan 8.280 nan 0.000 0.459 64 L N 3.721 125.256 121.223 0.520 0.000 2.434 64 L HA 0.565 4.922 4.340 0.028 0.000 0.260 64 L C -1.662 175.525 176.870 0.529 0.000 0.983 64 L CA -1.120 54.001 54.840 0.468 0.000 0.820 64 L CB 2.634 44.958 42.059 0.442 0.000 1.361 64 L HN 0.748 nan 8.230 nan 0.000 0.410 65 L N 2.057 123.562 121.223 0.470 0.000 2.325 65 L HA 0.548 4.905 4.340 0.028 0.000 0.281 65 L C -1.440 175.644 176.870 0.357 0.000 1.004 65 L CA 0.027 55.161 54.840 0.490 0.000 0.823 65 L CB 1.022 43.321 42.059 0.400 0.000 1.236 65 L HN 0.263 nan 8.230 nan 0.000 0.415 66 Y N 5.419 125.896 120.300 0.295 0.000 2.360 66 Y HA 0.629 5.198 4.550 0.032 0.000 0.337 66 Y C -0.655 175.361 175.900 0.192 0.000 1.039 66 Y CA -0.192 58.021 58.100 0.189 0.000 1.109 66 Y CB 1.448 39.946 38.460 0.064 0.000 1.201 66 Y HN 0.583 nan 8.280 nan 0.000 0.458 67 Y N -0.777 119.598 120.300 0.125 0.000 2.552 67 Y HA 0.757 5.323 4.550 0.027 0.000 0.337 67 Y C -0.983 174.982 175.900 0.108 0.000 1.094 67 Y CA -1.308 56.827 58.100 0.058 0.000 1.028 67 Y CB 1.749 40.221 38.460 0.019 0.000 1.321 67 Y HN 0.518 nan 8.280 nan 0.000 0.456 68 T N 1.193 115.869 114.554 0.204 0.000 2.923 68 T HA 0.299 4.666 4.350 0.028 0.000 0.311 68 T C -1.517 173.227 174.700 0.073 0.000 1.183 68 T CA -0.617 61.556 62.100 0.122 0.000 1.020 68 T CB 1.647 70.506 68.868 -0.014 0.000 1.165 68 T HN 0.875 nan 8.240 nan 0.000 0.482 69 E N 2.256 122.376 120.200 -0.133 0.000 2.384 69 E HA 0.493 4.860 4.350 0.028 0.000 0.266 69 E C -0.812 175.705 176.600 -0.137 0.000 1.012 69 E CA -0.157 55.914 56.400 -0.548 0.000 0.901 69 E CB 0.326 29.691 29.700 -0.558 0.000 0.967 69 E HN 0.426 nan 8.360 nan 0.000 0.435 70 F N 0.389 120.086 119.950 -0.422 0.000 2.654 70 F HA 0.484 5.029 4.527 0.031 0.000 0.308 70 F C -1.430 174.213 175.800 -0.262 0.000 1.108 70 F CA -1.202 56.606 58.000 -0.320 0.000 0.957 70 F CB 1.323 40.035 39.000 -0.480 0.000 1.309 70 F HN 0.118 nan 8.300 nan 0.000 0.446 71 T N 4.594 118.885 114.554 -0.439 0.000 2.963 71 T HA 0.430 4.797 4.350 0.028 0.000 0.343 71 T C -2.784 171.655 174.700 -0.435 0.000 1.146 71 T CA -1.111 60.709 62.100 -0.468 0.000 1.016 71 T CB 0.907 69.657 68.868 -0.196 0.000 1.046 71 T HN 0.451 nan 8.240 nan 0.000 0.496 72 P HA 0.231 nan 4.420 nan 0.000 0.269 72 P C -0.025 177.297 177.300 0.036 0.000 1.209 72 P CA -0.105 62.870 63.100 -0.209 0.000 0.776 72 P CB 0.707 32.325 31.700 -0.138 0.000 0.876 73 T N -2.583 112.086 114.554 0.193 0.000 2.858 73 T HA 0.255 4.622 4.350 0.028 0.000 0.285 73 T C 0.990 175.787 174.700 0.161 0.000 1.052 73 T CA -0.625 61.557 62.100 0.136 0.000 1.009 73 T CB 1.636 70.569 68.868 0.108 0.000 1.241 73 T HN 0.425 nan 8.240 nan 0.000 0.542 74 E N 0.404 120.665 120.200 0.102 0.000 2.072 74 E HA -0.131 4.236 4.350 0.028 0.000 0.190 74 E C 1.870 178.521 176.600 0.086 0.000 0.982 74 E CA 1.253 57.703 56.400 0.083 0.000 0.803 74 E CB -0.043 29.687 29.700 0.050 0.000 0.755 74 E HN 0.714 nan 8.360 nan 0.000 0.453 75 K N -0.061 120.385 120.400 0.078 0.000 2.137 75 K HA 0.019 4.356 4.320 0.028 0.000 0.202 75 K C 0.227 176.864 176.600 0.061 0.000 1.052 75 K CA 0.498 56.819 56.287 0.056 0.000 0.961 75 K CB 0.017 32.539 32.500 0.036 0.000 0.741 75 K HN -0.104 nan 8.250 nan 0.000 0.452 76 D N 2.879 123.333 120.400 0.090 0.000 2.417 76 D HA 0.063 4.720 4.640 0.028 0.000 0.250 76 D C -0.702 175.626 176.300 0.047 0.000 1.166 76 D CA 0.461 54.473 54.000 0.021 0.000 0.881 76 D CB 1.019 41.853 40.800 0.057 0.000 1.164 76 D HN 0.239 nan 8.370 nan 0.000 0.467 77 E N 1.614 121.754 120.200 -0.101 0.000 2.175 77 E HA 0.341 4.708 4.350 0.028 0.000 0.278 77 E C -0.774 175.724 176.600 -0.169 0.000 0.969 77 E CA -0.612 55.792 56.400 0.006 0.000 0.796 77 E CB 1.249 30.958 29.700 0.014 0.000 1.104 77 E HN 0.340 nan 8.360 nan 0.000 0.395 78 Y N 0.714 121.178 120.300 0.274 0.000 2.524 78 Y HA 0.723 5.289 4.550 0.026 0.000 0.344 78 Y C 0.098 176.099 175.900 0.169 0.000 1.012 78 Y CA -0.734 57.472 58.100 0.175 0.000 1.068 78 Y CB 2.236 40.745 38.460 0.082 0.000 1.249 78 Y HN 0.600 nan 8.280 nan 0.000 0.468 79 A N 0.478 123.432 122.820 0.224 0.000 2.599 79 A HA 0.664 5.000 4.320 0.028 0.000 0.290 79 A C -1.905 175.720 177.584 0.068 0.000 1.101 79 A CA -0.748 51.376 52.037 0.146 0.000 0.674 79 A CB 1.067 20.124 19.000 0.095 0.000 1.277 79 A HN 0.833 nan 8.150 nan 0.000 0.419 80 c N 0.609 119.235 118.600 0.044 0.000 2.379 80 c HA 0.856 5.443 4.570 0.028 0.000 0.323 80 c C -0.031 174.041 174.090 -0.030 0.000 1.262 80 c CA -0.450 55.871 56.329 -0.012 0.000 1.581 80 c CB 0.584 43.088 42.510 -0.011 0.000 2.221 80 c HN 0.898 nan 8.230 nan 0.000 0.497 81 R N 4.520 124.978 120.500 -0.070 0.000 2.393 81 R HA 0.760 5.117 4.340 0.028 0.000 0.315 81 R C -1.724 174.501 176.300 -0.125 0.000 0.952 81 R CA -0.336 55.719 56.100 -0.076 0.000 0.842 81 R CB 1.401 31.663 30.300 -0.062 0.000 1.163 81 R HN 0.662 nan 8.270 nan 0.000 0.450 82 V N 4.301 124.147 119.914 -0.114 0.000 2.487 82 V HA 0.370 4.507 4.120 0.028 0.000 0.298 82 V C -0.622 175.407 176.094 -0.108 0.000 1.028 82 V CA -0.962 61.247 62.300 -0.153 0.000 0.860 82 V CB 1.763 33.486 31.823 -0.166 0.000 0.991 82 V HN 0.721 nan 8.190 nan 0.000 0.427 83 N N 2.567 121.201 118.700 -0.111 0.000 2.314 83 N HA 0.544 5.301 4.740 0.028 0.000 0.304 83 N C -1.171 174.331 175.510 -0.014 0.000 1.073 83 N CA -0.395 52.620 53.050 -0.059 0.000 0.822 83 N CB 1.435 39.884 38.487 -0.063 0.000 1.280 83 N HN 0.905 nan 8.380 nan 0.000 0.489 84 H N 1.751 120.753 119.070 -0.113 0.000 3.042 84 H HA 0.159 4.722 4.556 0.011 0.000 0.346 84 H C 0.046 175.340 175.328 -0.057 0.000 1.294 84 H CA -0.537 55.448 56.048 -0.105 0.000 1.141 84 H CB 1.659 31.343 29.762 -0.130 0.000 1.872 84 H HN 0.285 nan 8.280 nan 0.000 0.541 85 V N 2.895 122.497 119.914 -0.520 0.000 2.546 85 V HA -0.232 3.905 4.120 0.028 0.000 0.254 85 V C 2.107 178.134 176.094 -0.110 0.000 1.076 85 V CA 3.051 65.176 62.300 -0.292 0.000 1.087 85 V CB -0.618 31.010 31.823 -0.325 0.000 0.674 85 V HN 0.906 nan 8.190 nan 0.000 0.470 86 T N -1.995 112.568 114.554 0.016 0.000 3.113 86 T HA 0.124 4.491 4.350 0.028 0.000 0.263 86 T C 0.547 175.301 174.700 0.090 0.000 1.143 86 T CA 0.309 62.489 62.100 0.132 0.000 1.090 86 T CB -0.428 68.609 68.868 0.283 0.000 0.922 86 T HN 0.382 nan 8.240 nan 0.000 0.521 87 L N 2.206 123.469 121.223 0.066 0.000 2.296 87 L HA 0.418 4.775 4.340 0.028 0.000 0.286 87 L C 1.517 178.393 176.870 0.010 0.000 1.023 87 L CA -0.727 54.135 54.840 0.038 0.000 0.812 87 L CB 1.805 43.885 42.059 0.035 0.000 1.223 87 L HN 0.145 nan 8.230 nan 0.000 0.421 88 S N 1.625 117.330 115.700 0.009 0.000 2.453 88 S HA -0.065 4.421 4.470 0.028 0.000 0.231 88 S C 0.434 175.030 174.600 -0.005 0.000 1.005 88 S CA 0.230 58.430 58.200 0.000 0.000 0.949 88 S CB -0.139 63.063 63.200 0.003 0.000 0.774 88 S HN 0.756 nan 8.310 nan 0.000 0.510 89 Q N -0.380 119.417 119.800 -0.004 0.000 2.418 89 Q HA 0.620 4.977 4.340 0.028 0.000 0.282 89 Q C -3.506 172.487 176.000 -0.012 0.000 1.044 89 Q CA -2.553 53.244 55.803 -0.009 0.000 0.813 89 Q CB 0.712 29.446 28.738 -0.007 0.000 1.428 89 Q HN -0.075 nan 8.270 nan 0.000 0.402 90 P HA -0.031 nan 4.420 nan 0.000 0.264 90 P C -1.174 176.113 177.300 -0.022 0.000 1.183 90 P CA 0.111 63.194 63.100 -0.028 0.000 0.763 90 P CB 0.458 32.136 31.700 -0.036 0.000 0.807 91 K N 3.698 124.082 120.400 -0.027 0.000 2.211 91 K HA 0.395 4.731 4.320 0.028 0.000 0.275 91 K C -0.567 176.022 176.600 -0.019 0.000 1.024 91 K CA -0.498 55.779 56.287 -0.018 0.000 0.887 91 K CB 0.330 32.821 32.500 -0.016 0.000 1.084 91 K HN 0.419 nan 8.250 nan 0.000 0.463 92 I N 4.666 125.232 120.570 -0.005 0.000 2.354 92 I HA 0.218 4.405 4.170 0.028 0.000 0.292 92 I C -0.705 175.426 176.117 0.023 0.000 0.989 92 I CA -1.064 60.238 61.300 0.004 0.000 1.188 92 I CB 1.842 39.845 38.000 0.006 0.000 1.342 92 I HN 0.234 nan 8.210 nan 0.000 0.457 93 V N 6.839 126.775 119.914 0.037 0.000 2.409 93 V HA 0.311 4.448 4.120 0.028 0.000 0.291 93 V C 0.055 176.208 176.094 0.100 0.000 1.020 93 V CA -0.959 61.380 62.300 0.065 0.000 0.848 93 V CB 1.557 33.425 31.823 0.075 0.000 0.990 93 V HN 0.637 nan 8.190 nan 0.000 0.430 94 K N 3.108 123.572 120.400 0.106 0.000 2.218 94 K HA 0.203 4.540 4.320 0.028 0.000 0.276 94 K C -0.543 176.192 176.600 0.225 0.000 1.022 94 K CA -0.471 55.905 56.287 0.147 0.000 0.946 94 K CB 1.190 33.750 32.500 0.100 0.000 1.000 94 K HN 0.677 nan 8.250 nan 0.000 0.468 95 W N 3.923 125.280 121.300 0.095 0.000 2.368 95 W HA 0.036 4.711 4.660 0.025 0.000 0.316 95 W C -0.556 176.035 176.519 0.120 0.000 1.375 95 W CA -0.043 57.369 57.345 0.112 0.000 1.261 95 W CB 0.321 29.857 29.460 0.126 0.000 1.298 95 W HN 0.429 nan 8.180 nan 0.000 0.539 96 D N 5.588 125.802 120.400 -0.311 0.000 2.471 96 D HA 0.169 4.826 4.640 0.028 0.000 0.245 96 D C 1.220 177.149 176.300 -0.618 0.000 1.116 96 D CA -0.620 53.121 54.000 -0.432 0.000 0.853 96 D CB 1.101 41.812 40.800 -0.148 0.000 1.123 96 D HN 0.629 nan 8.370 nan 0.000 0.540 97 R N 1.865 121.834 120.500 -0.886 0.000 2.377 97 R HA -0.006 4.350 4.340 0.028 0.000 0.207 97 R C -0.509 175.703 176.300 -0.147 0.000 1.075 97 R CA 0.730 56.499 56.100 -0.553 0.000 1.035 97 R CB 0.020 30.011 30.300 -0.516 0.000 0.857 97 R HN 0.150 nan 8.270 nan 0.000 0.475 98 D N 0.131 120.449 120.400 -0.138 0.000 2.501 98 D HA 0.248 4.905 4.640 0.028 0.000 0.226 98 D C 0.206 176.499 176.300 -0.012 0.000 1.198 98 D CA 0.198 54.169 54.000 -0.047 0.000 0.830 98 D CB 0.404 41.172 40.800 -0.052 0.000 1.014 98 D HN 0.241 nan 8.370 nan 0.000 0.496 99 M N 0.000 119.608 119.600 0.014 0.000 2.572 99 M HA 0.000 4.497 4.480 0.028 0.000 0.227 99 M CA 0.000 55.331 55.300 0.052 0.000 0.988 99 M CB 0.000 32.628 32.600 0.047 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411