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 1eey_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 0.000 176.304 176.300 0.006 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.605 32.600 0.008 0.000 1.302 1 I N 2.157 122.716 120.570 -0.019 0.000 2.775 1 I HA -0.028 4.188 4.170 0.077 0.000 0.290 1 I C -0.211 175.942 176.117 0.060 0.000 1.203 1 I CA 0.874 62.163 61.300 -0.018 0.000 1.433 1 I CB 0.387 38.317 38.000 -0.116 0.000 1.354 1 I HN 0.542 nan 8.210 nan 0.000 0.579 2 Q N 6.522 126.380 119.800 0.096 0.000 2.269 2 Q HA 0.484 4.870 4.340 0.077 0.000 0.263 2 Q C -1.223 174.896 176.000 0.198 0.000 0.983 2 Q CA -0.860 55.056 55.803 0.188 0.000 0.777 2 Q CB 2.549 31.372 28.738 0.142 0.000 1.273 2 Q HN 0.519 nan 8.270 nan 0.000 0.440 3 R N 0.712 121.383 120.500 0.286 0.000 2.494 3 R HA 0.436 4.822 4.340 0.077 0.000 0.305 3 R C -0.447 175.997 176.300 0.239 0.000 0.959 3 R CA -0.432 55.800 56.100 0.222 0.000 0.864 3 R CB 2.094 32.508 30.300 0.191 0.000 1.159 3 R HN 0.343 nan 8.270 nan 0.000 0.446 4 T N 4.198 118.849 114.554 0.161 0.000 2.869 4 T HA 0.300 4.696 4.350 0.077 0.000 0.295 4 T C -2.143 172.589 174.700 0.053 0.000 0.987 4 T CA -1.786 60.376 62.100 0.102 0.000 1.109 4 T CB 0.630 69.555 68.868 0.096 0.000 0.932 4 T HN 0.337 nan 8.240 nan 0.000 0.518 5 P HA 0.232 nan 4.420 nan 0.000 0.276 5 P C -0.718 176.588 177.300 0.009 0.000 1.230 5 P CA -0.339 62.752 63.100 -0.016 0.000 0.776 5 P CB 0.710 32.218 31.700 -0.320 0.000 0.888 6 K N 2.816 123.249 120.400 0.055 0.000 2.118 6 K HA 0.562 4.928 4.320 0.077 0.000 0.264 6 K C 0.051 176.672 176.600 0.035 0.000 1.000 6 K CA -0.653 55.663 56.287 0.049 0.000 0.929 6 K CB 0.761 33.301 32.500 0.067 0.000 1.021 6 K HN 0.462 nan 8.250 nan 0.000 0.463 7 I N 1.813 122.419 120.570 0.059 0.000 2.569 7 I HA 0.209 4.425 4.170 0.077 0.000 0.290 7 I C -0.811 175.397 176.117 0.153 0.000 1.088 7 I CA -0.688 60.661 61.300 0.083 0.000 1.047 7 I CB 2.106 40.131 38.000 0.043 0.000 1.237 7 I HN 0.384 nan 8.210 nan 0.000 0.421 8 Q N 4.750 124.702 119.800 0.253 0.000 2.304 8 Q HA 0.556 4.942 4.340 0.077 0.000 0.270 8 Q C -1.446 174.842 176.000 0.480 0.000 1.035 8 Q CA -0.680 55.324 55.803 0.335 0.000 0.781 8 Q CB 3.752 32.675 28.738 0.308 0.000 1.261 8 Q HN 0.485 nan 8.270 nan 0.000 0.444 9 V N 5.098 125.273 119.914 0.436 0.000 2.409 9 V HA 0.726 4.892 4.120 0.077 0.000 0.291 9 V C -1.777 174.651 176.094 0.558 0.000 1.020 9 V CA -0.166 62.347 62.300 0.355 0.000 0.848 9 V CB 0.684 32.657 31.823 0.251 0.000 0.990 9 V HN 0.746 nan 8.190 nan 0.000 0.430 10 Y N 2.581 122.983 120.300 0.170 0.000 2.725 10 Y HA 0.815 5.410 4.550 0.075 0.000 0.333 10 Y C -0.465 175.452 175.900 0.029 0.000 1.242 10 Y CA -0.890 57.371 58.100 0.269 0.000 1.059 10 Y CB 0.815 39.413 38.460 0.230 0.000 1.306 10 Y HN 0.627 nan 8.280 nan 0.000 0.454 11 S N 0.507 116.350 115.700 0.239 0.000 2.593 11 S HA 0.460 4.976 4.470 0.077 0.000 0.297 11 S C 0.726 175.425 174.600 0.165 0.000 1.112 11 S CA -0.542 57.714 58.200 0.092 0.000 1.043 11 S CB 2.217 65.615 63.200 0.329 0.000 1.054 11 S HN 1.025 nan 8.310 nan 0.000 0.516 12 R N 0.611 121.154 120.500 0.071 0.000 2.081 12 R HA -0.041 4.345 4.340 0.077 0.000 0.235 12 R C 0.139 176.331 176.300 -0.180 0.000 1.131 12 R CA 1.193 57.241 56.100 -0.087 0.000 0.960 12 R CB -0.161 30.007 30.300 -0.219 0.000 0.856 12 R HN 0.781 nan 8.270 nan 0.000 0.436 13 H N -0.601 118.572 119.070 0.172 0.000 2.710 13 H HA 0.355 4.957 4.556 0.077 0.000 0.361 13 H C -2.334 173.096 175.328 0.169 0.000 1.175 13 H CA -2.661 53.470 56.048 0.139 0.000 1.206 13 H CB 1.352 31.180 29.762 0.110 0.000 1.750 13 H HN 0.016 nan 8.280 nan 0.000 0.553 14 P HA 0.014 nan 4.420 nan 0.000 0.266 14 P C -0.667 176.767 177.300 0.225 0.000 1.195 14 P CA 0.014 63.244 63.100 0.216 0.000 0.768 14 P CB 0.400 32.188 31.700 0.147 0.000 0.838 15 A N 3.486 126.464 122.820 0.263 0.000 2.454 15 A HA 0.199 4.565 4.320 0.077 0.000 0.260 15 A C 0.036 177.705 177.584 0.141 0.000 1.106 15 A CA 0.135 52.332 52.037 0.267 0.000 0.780 15 A CB -0.278 18.995 19.000 0.455 0.000 1.044 15 A HN 0.538 nan 8.150 nan 0.000 0.498 16 E N 2.773 123.021 120.200 0.080 0.000 2.265 16 E HA 0.155 4.551 4.350 0.077 0.000 0.262 16 E C -1.058 175.546 176.600 0.007 0.000 0.889 16 E CA -1.002 55.420 56.400 0.038 0.000 0.789 16 E CB 1.258 30.968 29.700 0.018 0.000 1.221 16 E HN 0.711 nan 8.360 nan 0.000 0.414 17 N N 1.378 120.090 118.700 0.020 0.000 2.412 17 N HA 0.014 4.800 4.740 0.077 0.000 0.258 17 N C 1.093 176.593 175.510 -0.017 0.000 1.236 17 N CA 1.493 54.548 53.050 0.008 0.000 0.882 17 N CB 1.063 39.566 38.487 0.028 0.000 1.066 17 N HN 0.953 nan 8.380 nan 0.000 0.465 18 G N 1.415 110.191 108.800 -0.039 0.000 2.217 18 G HA2 -0.282 3.724 3.960 0.077 0.000 0.246 18 G HA3 -0.282 3.724 3.960 0.077 0.000 0.246 18 G C -0.141 174.719 174.900 -0.065 0.000 0.990 18 G CA 0.039 45.113 45.100 -0.043 0.000 0.627 18 G HN 0.556 nan 8.290 nan 0.000 0.522 19 K N 1.030 121.379 120.400 -0.085 0.000 2.206 19 K HA 0.586 4.952 4.320 0.077 0.000 0.264 19 K C 0.238 176.752 176.600 -0.144 0.000 0.967 19 K CA -0.261 55.971 56.287 -0.092 0.000 0.844 19 K CB 1.934 34.394 32.500 -0.067 0.000 1.099 19 K HN 0.121 nan 8.250 nan 0.000 0.441 20 S N 2.291 117.918 115.700 -0.122 0.000 2.558 20 S HA 0.021 4.537 4.470 0.077 0.000 0.288 20 S C -0.117 174.422 174.600 -0.101 0.000 1.318 20 S CA 0.103 58.218 58.200 -0.142 0.000 1.056 20 S CB 0.061 63.207 63.200 -0.091 0.000 0.853 20 S HN 0.685 nan 8.310 nan 0.000 0.505 21 N N 1.395 120.021 118.700 -0.124 0.000 3.449 21 N HA 0.487 5.273 4.740 0.077 0.000 0.312 21 N C -2.101 173.517 175.510 0.180 0.000 1.582 21 N CA -0.494 52.631 53.050 0.124 0.000 0.850 21 N CB 0.695 39.188 38.487 0.009 0.000 1.822 21 N HN 0.503 nan 8.380 nan 0.000 0.577 22 F N 0.861 120.992 119.950 0.302 0.000 2.547 22 F HA 0.498 5.072 4.527 0.078 0.000 0.316 22 F C -0.307 175.433 175.800 -0.100 0.000 1.121 22 F CA -0.696 57.394 58.000 0.149 0.000 0.911 22 F CB 1.653 40.666 39.000 0.023 0.000 1.179 22 F HN 0.211 nan 8.300 nan 0.000 0.443 23 L N 5.382 126.336 121.223 -0.448 0.000 2.265 23 L HA 0.518 4.904 4.340 0.077 0.000 0.289 23 L C -0.791 175.796 176.870 -0.471 0.000 1.033 23 L CA -0.178 54.079 54.840 -0.973 0.000 0.814 23 L CB 0.089 41.087 42.059 -1.769 0.000 1.203 23 L HN 0.446 nan 8.230 nan 0.000 0.423 24 N N 3.610 121.997 118.700 -0.521 0.000 2.466 24 N HA 0.474 5.260 4.740 0.077 0.000 0.294 24 N C -1.318 173.970 175.510 -0.371 0.000 1.129 24 N CA -0.365 52.424 53.050 -0.435 0.000 0.931 24 N CB 1.915 39.923 38.487 -0.798 0.000 1.193 24 N HN 0.601 nan 8.380 nan 0.000 0.500 25 c N 2.572 121.138 118.600 -0.056 0.000 2.522 25 c HA 0.390 5.006 4.570 0.077 0.000 0.344 25 c C -1.307 172.972 174.090 0.315 0.000 1.104 25 c CA -0.756 55.635 56.329 0.103 0.000 1.317 25 c CB -1.065 41.477 42.510 0.054 0.000 1.896 25 c HN 0.689 nan 8.230 nan 0.000 0.443 26 Y N 6.565 127.031 120.300 0.276 0.000 2.335 26 Y HA 0.610 5.204 4.550 0.074 0.000 0.339 26 Y C -0.114 175.944 175.900 0.265 0.000 0.987 26 Y CA -0.563 57.731 58.100 0.323 0.000 1.140 26 Y CB 1.353 40.054 38.460 0.401 0.000 1.173 26 Y HN 0.685 nan 8.280 nan 0.000 0.486 27 V N 3.660 123.535 119.914 -0.065 0.000 2.459 27 V HA 0.947 5.113 4.120 0.077 0.000 0.295 27 V C -0.553 175.510 176.094 -0.051 0.000 1.029 27 V CA -0.237 62.016 62.300 -0.079 0.000 0.874 27 V CB 0.885 32.638 31.823 -0.117 0.000 0.985 27 V HN 0.854 nan 8.190 nan 0.000 0.438 28 S N 1.851 117.572 115.700 0.035 0.000 2.671 28 S HA 0.853 5.369 4.470 0.077 0.000 0.277 28 S C 0.727 175.471 174.600 0.240 0.000 1.165 28 S CA -0.060 58.214 58.200 0.124 0.000 0.822 28 S CB 1.132 64.244 63.200 -0.147 0.000 1.150 28 S HN 2.612 nan 8.310 nan 0.000 0.479 29 G N 0.279 109.161 108.800 0.138 0.000 2.187 29 G HA2 -0.221 3.785 3.960 0.077 0.000 0.261 29 G HA3 -0.221 3.785 3.960 0.077 0.000 0.261 29 G C -0.174 174.826 174.900 0.167 0.000 1.000 29 G CA 0.872 46.041 45.100 0.114 0.000 0.718 29 G HN 1.554 nan 8.290 nan 0.000 0.519 30 F N -1.255 118.742 119.950 0.077 0.000 2.457 30 F HA 0.920 5.497 4.527 0.084 0.000 0.330 30 F C 0.179 176.155 175.800 0.294 0.000 1.069 30 F CA -1.879 56.143 58.000 0.036 0.000 1.009 30 F CB 1.366 40.197 39.000 -0.281 0.000 1.276 30 F HN 0.215 nan 8.300 nan 0.000 0.492 31 H N 0.556 119.890 119.070 0.440 0.000 3.153 31 H HA 0.250 4.849 4.556 0.072 0.000 0.323 31 H C -3.075 172.544 175.328 0.486 0.000 1.096 31 H CA -1.277 55.047 56.048 0.459 0.000 1.385 31 H CB 2.703 32.598 29.762 0.222 0.000 2.027 31 H HN 0.496 nan 8.280 nan 0.000 0.499 32 P HA 0.003 nan 4.420 nan 0.000 0.282 32 P C 0.733 178.146 177.300 0.188 0.000 1.286 32 P CA 0.080 63.309 63.100 0.215 0.000 0.777 32 P CB 0.788 32.574 31.700 0.144 0.000 1.184 33 S N -2.297 113.234 115.700 -0.282 0.000 2.461 33 S HA -0.056 4.460 4.470 0.077 0.000 0.228 33 S C 0.423 175.013 174.600 -0.017 0.000 1.005 33 S CA 0.347 58.259 58.200 -0.479 0.000 0.942 33 S CB -1.050 61.397 63.200 -1.254 0.000 0.776 33 S HN 0.316 nan 8.310 nan 0.000 0.514 34 D N 1.645 122.036 120.400 -0.014 0.000 2.451 34 D HA 0.445 5.131 4.640 0.077 0.000 0.254 34 D C -0.526 175.815 176.300 0.069 0.000 1.204 34 D CA 0.664 54.661 54.000 -0.005 0.000 0.896 34 D CB 0.299 41.074 40.800 -0.041 0.000 1.136 34 D HN 0.456 nan 8.370 nan 0.000 0.499 35 I N 1.107 121.684 120.570 0.011 0.000 2.918 35 I HA 0.246 4.462 4.170 0.077 0.000 0.301 35 I C -1.409 174.642 176.117 -0.109 0.000 1.312 35 I CA -0.789 60.478 61.300 -0.053 0.000 1.007 35 I CB 2.086 39.909 38.000 -0.296 0.000 1.281 35 I HN 0.134 nan 8.210 nan 0.000 0.440 36 E N 5.945 126.057 120.200 -0.146 0.000 2.165 36 E HA 0.619 5.015 4.350 0.077 0.000 0.266 36 E C -2.008 174.424 176.600 -0.280 0.000 0.889 36 E CA -0.592 55.710 56.400 -0.164 0.000 0.756 36 E CB 1.951 31.588 29.700 -0.105 0.000 1.131 36 E HN 0.407 nan 8.360 nan 0.000 0.411 37 V N 4.566 124.220 119.914 -0.432 0.000 2.577 37 V HA 0.422 4.588 4.120 0.077 0.000 0.303 37 V C -0.734 175.077 176.094 -0.472 0.000 1.042 37 V CA -0.906 61.019 62.300 -0.625 0.000 0.872 37 V CB 1.991 33.009 31.823 -1.341 0.000 0.998 37 V HN 0.712 nan 8.190 nan 0.000 0.423 38 D N 3.460 123.694 120.400 -0.277 0.000 2.671 38 D HA 0.612 5.298 4.640 0.077 0.000 0.232 38 D C -0.925 175.312 176.300 -0.105 0.000 1.114 38 D CA -0.344 53.567 54.000 -0.148 0.000 0.858 38 D CB 2.973 43.718 40.800 -0.091 0.000 1.544 38 D HN 0.311 nan 8.370 nan 0.000 0.471 39 L N 1.693 122.879 121.223 -0.061 0.000 2.309 39 L HA 0.542 4.928 4.340 0.077 0.000 0.282 39 L C -0.387 176.482 176.870 -0.002 0.000 1.036 39 L CA -0.716 54.101 54.840 -0.038 0.000 0.806 39 L CB 1.213 43.236 42.059 -0.059 0.000 1.220 39 L HN 0.118 nan 8.230 nan 0.000 0.429 40 L N 3.272 124.511 121.223 0.027 0.000 2.362 40 L HA 0.563 4.949 4.340 0.077 0.000 0.271 40 L C -0.441 176.440 176.870 0.019 0.000 1.002 40 L CA -0.687 54.165 54.840 0.020 0.000 0.818 40 L CB 2.187 44.247 42.059 0.001 0.000 1.298 40 L HN 0.499 nan 8.230 nan 0.000 0.420 41 K N 3.025 123.389 120.400 -0.060 0.000 2.425 41 K HA 0.286 4.652 4.320 0.077 0.000 0.259 41 K C -0.466 176.005 176.600 -0.215 0.000 0.978 41 K CA -0.457 55.661 56.287 -0.282 0.000 0.883 41 K CB 0.611 33.013 32.500 -0.164 0.000 1.110 41 K HN 0.666 nan 8.250 nan 0.000 0.436 42 N N 3.312 121.867 118.700 -0.242 0.000 2.727 42 N HA -0.223 4.562 4.740 0.077 0.000 0.249 42 N C 0.554 176.021 175.510 -0.072 0.000 1.048 42 N CA 1.495 54.468 53.050 -0.129 0.000 0.714 42 N CB -1.198 37.221 38.487 -0.114 0.000 0.959 42 N HN 1.118 nan 8.380 nan 0.000 0.544 43 G N -0.633 108.133 108.800 -0.057 0.000 2.225 43 G HA2 -0.354 3.652 3.960 0.077 0.000 0.254 43 G HA3 -0.354 3.652 3.960 0.077 0.000 0.254 43 G C -0.174 174.709 174.900 -0.028 0.000 0.988 43 G CA 0.658 45.739 45.100 -0.031 0.000 0.625 43 G HN 0.660 nan 8.290 nan 0.000 0.527 44 E N 0.687 120.866 120.200 -0.034 0.000 2.197 44 E HA 0.490 4.886 4.350 0.077 0.000 0.281 44 E C 0.587 177.178 176.600 -0.015 0.000 0.995 44 E CA -0.964 55.422 56.400 -0.023 0.000 0.808 44 E CB 0.522 30.209 29.700 -0.021 0.000 1.093 44 E HN 0.314 nan 8.360 nan 0.000 0.394 45 R N 5.056 125.548 120.500 -0.012 0.000 2.458 45 R HA 0.064 4.450 4.340 0.077 0.000 0.303 45 R C -0.181 176.118 176.300 -0.001 0.000 1.013 45 R CA -0.057 56.038 56.100 -0.009 0.000 1.026 45 R CB 0.153 30.445 30.300 -0.013 0.000 0.948 45 R HN 0.546 nan 8.270 nan 0.000 0.417 46 I N 5.139 125.712 120.570 0.006 0.000 2.471 46 I HA -0.057 4.159 4.170 0.077 0.000 0.286 46 I C 1.177 177.296 176.117 0.004 0.000 1.079 46 I CA 0.189 61.498 61.300 0.014 0.000 1.398 46 I CB 1.321 39.334 38.000 0.022 0.000 1.403 46 I HN 0.732 nan 8.210 nan 0.000 0.530 47 E N 4.145 124.348 120.200 0.004 0.000 2.046 47 E HA -0.088 4.308 4.350 0.077 0.000 0.190 47 E C 0.853 177.450 176.600 -0.005 0.000 0.982 47 E CA 0.771 57.172 56.400 0.001 0.000 0.800 47 E CB 0.120 29.821 29.700 0.002 0.000 0.756 47 E HN 0.289 nan 8.360 nan 0.000 0.449 48 K N 2.206 122.600 120.400 -0.010 0.000 2.187 48 K HA 0.155 4.521 4.320 0.077 0.000 0.242 48 K C -1.439 175.133 176.600 -0.046 0.000 1.179 48 K CA 0.003 56.276 56.287 -0.023 0.000 1.097 48 K CB -0.142 32.347 32.500 -0.018 0.000 1.634 48 K HN -0.092 nan 8.250 nan 0.000 0.335 49 V N 3.302 123.185 119.914 -0.051 0.000 2.540 49 V HA 0.355 4.521 4.120 0.077 0.000 0.302 49 V C -0.112 175.886 176.094 -0.161 0.000 1.035 49 V CA -0.891 61.357 62.300 -0.087 0.000 0.873 49 V CB 1.968 33.794 31.823 0.004 0.000 0.992 49 V HN 0.519 nan 8.190 nan 0.000 0.428 50 E N 2.546 122.488 120.200 -0.431 0.000 2.264 50 E HA 0.755 5.151 4.350 0.077 0.000 0.260 50 E C -1.359 174.793 176.600 -0.746 0.000 0.961 50 E CA -0.863 55.183 56.400 -0.591 0.000 0.834 50 E CB 2.301 31.627 29.700 -0.625 0.000 1.230 50 E HN 0.974 nan 8.360 nan 0.000 0.412 51 H N -2.339 116.414 119.070 -0.529 0.000 2.961 51 H HA 0.440 5.040 4.556 0.074 0.000 0.371 51 H C -0.705 174.539 175.328 -0.141 0.000 1.190 51 H CA -1.089 54.651 56.048 -0.512 0.000 1.138 51 H CB 0.819 29.843 29.762 -1.229 0.000 1.816 51 H HN 0.434 nan 8.280 nan 0.000 0.551 52 S N 0.871 116.684 115.700 0.188 0.000 2.596 52 S HA 0.084 4.600 4.470 0.077 0.000 0.260 52 S C -0.255 174.457 174.600 0.186 0.000 1.336 52 S CA -0.604 57.709 58.200 0.190 0.000 0.993 52 S CB 0.330 63.665 63.200 0.225 0.000 0.923 52 S HN 0.693 nan 8.310 nan 0.000 0.567 53 D N 0.794 121.264 120.400 0.116 0.000 2.350 53 D HA 0.202 4.888 4.640 0.077 0.000 0.249 53 D C 0.094 176.428 176.300 0.057 0.000 1.119 53 D CA -0.400 53.654 54.000 0.090 0.000 0.886 53 D CB 0.641 41.470 40.800 0.048 0.000 1.195 53 D HN 0.474 nan 8.370 nan 0.000 0.437 54 L N 2.148 123.398 121.223 0.045 0.000 2.601 54 L HA 0.015 4.401 4.340 0.077 0.000 0.277 54 L C 0.224 177.080 176.870 -0.023 0.000 1.219 54 L CA 1.073 55.917 54.840 0.008 0.000 0.915 54 L CB 0.067 42.122 42.059 -0.006 0.000 1.160 54 L HN 0.305 nan 8.230 nan 0.000 0.494 55 S N 3.936 119.523 115.700 -0.189 0.000 2.720 55 S HA 0.895 5.411 4.470 0.077 0.000 0.287 55 S C -1.124 173.214 174.600 -0.436 0.000 1.168 55 S CA -0.463 57.501 58.200 -0.394 0.000 0.832 55 S CB 0.946 63.796 63.200 -0.583 0.000 1.166 55 S HN 0.542 nan 8.310 nan 0.000 0.493 56 F N -0.704 119.025 119.950 -0.369 0.000 2.645 56 F HA 0.810 5.365 4.527 0.048 0.000 0.310 56 F C -0.186 175.626 175.800 0.020 0.000 1.102 56 F CA -0.954 56.896 58.000 -0.249 0.000 0.952 56 F CB 0.857 39.636 39.000 -0.369 0.000 1.326 56 F HN 0.407 nan 8.300 nan 0.000 0.456 57 S N 0.500 116.379 115.700 0.298 0.000 2.671 57 S HA 0.286 4.802 4.470 0.077 0.000 0.272 57 S C 0.962 175.556 174.600 -0.010 0.000 1.174 57 S CA -0.820 57.472 58.200 0.154 0.000 1.004 57 S CB 1.047 64.317 63.200 0.117 0.000 1.077 57 S HN 0.718 nan 8.310 nan 0.000 0.553 58 K N 0.964 121.292 120.400 -0.120 0.000 2.103 58 K HA -0.153 4.213 4.320 0.077 0.000 0.207 58 K C 0.894 177.199 176.600 -0.491 0.000 1.048 58 K CA 1.664 57.778 56.287 -0.288 0.000 0.930 58 K CB -0.290 32.094 32.500 -0.193 0.000 0.716 58 K HN 0.629 nan 8.250 nan 0.000 0.444 59 D N -1.509 118.718 120.400 -0.288 0.000 2.325 59 D HA -0.105 4.581 4.640 0.077 0.000 0.234 59 D C -0.262 175.957 176.300 -0.135 0.000 1.122 59 D CA -0.119 53.737 54.000 -0.241 0.000 0.850 59 D CB -0.593 40.167 40.800 -0.066 0.000 0.921 59 D HN 0.414 nan 8.370 nan 0.000 0.513 60 W N -0.145 121.115 121.300 -0.067 0.000 1.839 60 W HA -0.307 4.376 4.660 0.038 0.000 0.248 60 W C 0.435 176.712 176.519 -0.404 0.000 0.999 60 W CA 0.491 57.658 57.345 -0.298 0.000 0.444 60 W CB -2.399 26.844 29.460 -0.361 0.000 2.008 60 W HN 0.212 nan 8.180 nan 0.000 1.324 61 S N 0.946 116.620 115.700 -0.044 0.000 2.564 61 S HA 0.545 5.061 4.470 0.077 0.000 0.278 61 S C -0.122 174.300 174.600 -0.295 0.000 1.333 61 S CA -0.611 57.517 58.200 -0.121 0.000 1.048 61 S CB 0.706 63.907 63.200 0.003 0.000 0.900 61 S HN 0.076 nan 8.310 nan 0.000 0.505 62 F N 1.575 121.303 119.950 -0.371 0.000 2.378 62 F HA 0.554 5.122 4.527 0.068 0.000 0.319 62 F C 0.234 175.712 175.800 -0.537 0.000 1.155 62 F CA -0.613 57.044 58.000 -0.572 0.000 1.157 62 F CB 0.635 39.061 39.000 -0.957 0.000 1.252 62 F HN 0.760 nan 8.300 nan 0.000 0.550 63 Y N -0.498 119.803 120.300 0.002 0.000 2.513 63 Y HA 0.802 5.399 4.550 0.079 0.000 0.340 63 Y C -2.075 173.968 175.900 0.239 0.000 1.055 63 Y CA -1.906 56.252 58.100 0.096 0.000 1.020 63 Y CB 0.883 39.372 38.460 0.048 0.000 1.301 63 Y HN 0.487 nan 8.280 nan 0.000 0.453 64 L N 4.116 125.624 121.223 0.474 0.000 2.434 64 L HA 0.564 4.950 4.340 0.077 0.000 0.260 64 L C -1.642 175.527 176.870 0.499 0.000 0.983 64 L CA -1.172 53.919 54.840 0.419 0.000 0.820 64 L CB 2.616 44.891 42.059 0.361 0.000 1.361 64 L HN 0.741 nan 8.230 nan 0.000 0.410 65 L N 2.339 123.836 121.223 0.455 0.000 2.294 65 L HA 0.515 4.901 4.340 0.077 0.000 0.283 65 L C -1.378 175.719 176.870 0.379 0.000 1.015 65 L CA 0.027 55.170 54.840 0.505 0.000 0.831 65 L CB 0.797 43.114 42.059 0.430 0.000 1.217 65 L HN 0.251 nan 8.230 nan 0.000 0.420 66 Y N 5.560 126.030 120.300 0.284 0.000 2.342 66 Y HA 0.619 5.216 4.550 0.078 0.000 0.334 66 Y C -0.506 175.480 175.900 0.143 0.000 1.067 66 Y CA -0.138 58.049 58.100 0.144 0.000 1.128 66 Y CB 1.339 39.829 38.460 0.051 0.000 1.200 66 Y HN 0.599 nan 8.280 nan 0.000 0.464 67 Y N -0.869 119.509 120.300 0.129 0.000 2.609 67 Y HA 0.782 5.377 4.550 0.074 0.000 0.336 67 Y C -0.997 174.947 175.900 0.074 0.000 1.129 67 Y CA -1.301 56.832 58.100 0.054 0.000 1.040 67 Y CB 1.822 40.318 38.460 0.060 0.000 1.310 67 Y HN 0.508 nan 8.280 nan 0.000 0.460 68 T N 0.755 115.396 114.554 0.145 0.000 2.932 68 T HA 0.331 4.727 4.350 0.077 0.000 0.318 68 T C -1.554 173.084 174.700 -0.103 0.000 1.265 68 T CA -0.714 61.399 62.100 0.021 0.000 1.036 68 T CB 1.428 70.241 68.868 -0.091 0.000 1.209 68 T HN 0.807 nan 8.240 nan 0.000 0.484 69 E N 2.222 122.252 120.200 -0.284 0.000 2.383 69 E HA 0.540 4.936 4.350 0.077 0.000 0.264 69 E C -0.605 175.918 176.600 -0.130 0.000 1.050 69 E CA -0.188 55.859 56.400 -0.589 0.000 0.896 69 E CB 0.563 29.904 29.700 -0.599 0.000 0.982 69 E HN 0.448 nan 8.360 nan 0.000 0.424 70 F N -1.683 118.021 119.950 -0.411 0.000 2.770 70 F HA 0.436 5.009 4.527 0.077 0.000 0.313 70 F C -1.497 174.167 175.800 -0.228 0.000 1.154 70 F CA -1.263 56.561 58.000 -0.294 0.000 0.923 70 F CB 1.016 39.764 39.000 -0.420 0.000 1.301 70 F HN 0.124 nan 8.300 nan 0.000 0.449 71 T N 4.094 118.376 114.554 -0.453 0.000 2.934 71 T HA 0.476 4.872 4.350 0.077 0.000 0.328 71 T C -2.863 171.573 174.700 -0.441 0.000 1.068 71 T CA -1.043 60.768 62.100 -0.482 0.000 1.018 71 T CB 1.350 70.101 68.868 -0.194 0.000 1.009 71 T HN 0.535 nan 8.240 nan 0.000 0.471 72 P HA 0.283 nan 4.420 nan 0.000 0.271 72 P C -0.167 177.155 177.300 0.037 0.000 1.218 72 P CA -0.169 62.841 63.100 -0.150 0.000 0.780 72 P CB 0.891 32.569 31.700 -0.036 0.000 0.901 73 T N -2.430 112.226 114.554 0.172 0.000 2.773 73 T HA 0.262 4.658 4.350 0.077 0.000 0.278 73 T C 1.010 175.792 174.700 0.137 0.000 1.011 73 T CA -0.588 61.581 62.100 0.116 0.000 1.014 73 T CB 1.498 70.426 68.868 0.100 0.000 1.293 73 T HN 0.416 nan 8.240 nan 0.000 0.554 74 E N 0.280 120.532 120.200 0.087 0.000 2.072 74 E HA -0.104 4.292 4.350 0.077 0.000 0.190 74 E C 1.829 178.476 176.600 0.077 0.000 0.982 74 E CA 1.203 57.646 56.400 0.072 0.000 0.803 74 E CB 0.007 29.733 29.700 0.043 0.000 0.755 74 E HN 0.709 nan 8.360 nan 0.000 0.453 75 K N -0.140 120.304 120.400 0.074 0.000 2.323 75 K HA 0.072 4.438 4.320 0.077 0.000 0.197 75 K C 0.212 176.853 176.600 0.068 0.000 1.043 75 K CA 0.180 56.502 56.287 0.059 0.000 0.997 75 K CB 0.275 32.797 32.500 0.036 0.000 0.807 75 K HN -0.146 nan 8.250 nan 0.000 0.497 76 D N 2.859 123.322 120.400 0.104 0.000 2.458 76 D HA 0.036 4.722 4.640 0.077 0.000 0.243 76 D C -0.623 175.731 176.300 0.090 0.000 1.146 76 D CA 0.546 54.579 54.000 0.055 0.000 0.877 76 D CB 0.939 41.809 40.800 0.117 0.000 1.176 76 D HN 0.270 nan 8.370 nan 0.000 0.461 77 E N 1.513 121.666 120.200 -0.079 0.000 2.179 77 E HA 0.347 4.743 4.350 0.077 0.000 0.275 77 E C -0.819 175.678 176.600 -0.172 0.000 0.945 77 E CA -0.620 55.795 56.400 0.026 0.000 0.792 77 E CB 1.336 31.047 29.700 0.020 0.000 1.125 77 E HN 0.344 nan 8.360 nan 0.000 0.397 78 Y N 0.433 120.907 120.300 0.291 0.000 2.562 78 Y HA 0.723 5.319 4.550 0.077 0.000 0.343 78 Y C 0.011 176.022 175.900 0.185 0.000 1.025 78 Y CA -0.731 57.480 58.100 0.184 0.000 1.082 78 Y CB 2.318 40.833 38.460 0.091 0.000 1.264 78 Y HN 0.593 nan 8.280 nan 0.000 0.478 79 A N 0.364 123.321 122.820 0.228 0.000 2.601 79 A HA 0.618 4.984 4.320 0.077 0.000 0.291 79 A C -1.944 175.687 177.584 0.079 0.000 1.075 79 A CA -0.756 51.377 52.037 0.159 0.000 0.671 79 A CB 0.971 20.037 19.000 0.109 0.000 1.277 79 A HN 0.852 nan 8.150 nan 0.000 0.417 80 c N 0.991 119.626 118.600 0.058 0.000 2.379 80 c HA 0.856 5.471 4.570 0.077 0.000 0.323 80 c C 0.044 174.123 174.090 -0.019 0.000 1.262 80 c CA -0.446 55.883 56.329 0.000 0.000 1.581 80 c CB 0.450 42.961 42.510 0.002 0.000 2.221 80 c HN 0.916 nan 8.230 nan 0.000 0.497 81 R N 4.589 125.054 120.500 -0.057 0.000 2.387 81 R HA 0.805 5.191 4.340 0.077 0.000 0.314 81 R C -1.685 174.547 176.300 -0.113 0.000 0.958 81 R CA -0.341 55.721 56.100 -0.063 0.000 0.846 81 R CB 1.464 31.732 30.300 -0.052 0.000 1.147 81 R HN 0.676 nan 8.270 nan 0.000 0.447 82 V N 3.803 123.655 119.914 -0.103 0.000 2.789 82 V HA 0.453 4.619 4.120 0.077 0.000 0.311 82 V C -0.668 175.368 176.094 -0.098 0.000 1.073 82 V CA -0.924 61.290 62.300 -0.144 0.000 0.921 82 V CB 2.109 33.831 31.823 -0.169 0.000 1.009 82 V HN 0.887 nan 8.190 nan 0.000 0.426 83 N N 1.106 119.747 118.700 -0.099 0.000 2.229 83 N HA 0.735 5.521 4.740 0.077 0.000 0.298 83 N C -1.672 173.840 175.510 0.004 0.000 1.114 83 N CA -0.530 52.494 53.050 -0.043 0.000 0.776 83 N CB 2.093 40.551 38.487 -0.047 0.000 1.501 83 N HN 0.937 nan 8.380 nan 0.000 0.474 84 H N 0.841 119.855 119.070 -0.093 0.000 3.037 84 H HA 0.120 4.721 4.556 0.075 0.000 0.336 84 H C -0.054 175.258 175.328 -0.028 0.000 1.323 84 H CA -0.599 55.402 56.048 -0.078 0.000 1.159 84 H CB 1.022 30.721 29.762 -0.104 0.000 1.882 84 H HN 0.214 nan 8.280 nan 0.000 0.535 85 V N 2.188 121.791 119.914 -0.519 0.000 2.546 85 V HA -0.206 3.960 4.120 0.077 0.000 0.254 85 V C 1.615 177.649 176.094 -0.099 0.000 1.076 85 V CA 3.115 65.246 62.300 -0.282 0.000 1.087 85 V CB -0.762 30.875 31.823 -0.310 0.000 0.674 85 V HN 0.973 nan 8.190 nan 0.000 0.470 86 T N -2.248 112.329 114.554 0.039 0.000 3.148 86 T HA 0.212 4.608 4.350 0.077 0.000 0.253 86 T C 0.421 175.186 174.700 0.109 0.000 1.134 86 T CA 0.094 62.284 62.100 0.151 0.000 1.051 86 T CB -0.393 68.652 68.868 0.295 0.000 0.959 86 T HN 0.373 nan 8.240 nan 0.000 0.525 87 L N 2.118 123.390 121.223 0.082 0.000 2.305 87 L HA 0.428 4.814 4.340 0.077 0.000 0.284 87 L C 1.426 178.309 176.870 0.021 0.000 1.013 87 L CA -0.761 54.109 54.840 0.050 0.000 0.819 87 L CB 1.940 44.027 42.059 0.047 0.000 1.227 87 L HN 0.148 nan 8.230 nan 0.000 0.417 88 S N 1.337 117.047 115.700 0.016 0.000 2.406 88 S HA 0.046 4.562 4.470 0.077 0.000 0.228 88 S C 0.656 175.257 174.600 0.002 0.000 1.020 88 S CA 0.269 58.472 58.200 0.006 0.000 0.965 88 S CB 0.105 63.309 63.200 0.008 0.000 0.798 88 S HN 0.625 nan 8.310 nan 0.000 0.488 89 Q N 1.523 121.325 119.800 0.004 0.000 2.394 89 Q HA 0.516 4.902 4.340 0.077 0.000 0.273 89 Q C -3.061 172.937 176.000 -0.004 0.000 1.089 89 Q CA -2.563 53.239 55.803 -0.001 0.000 0.812 89 Q CB 1.555 30.294 28.738 0.001 0.000 1.353 89 Q HN 0.165 nan 8.270 nan 0.000 0.438 90 P HA 0.036 nan 4.420 nan 0.000 0.264 90 P C -0.419 176.872 177.300 -0.014 0.000 1.193 90 P CA -0.107 62.982 63.100 -0.019 0.000 0.763 90 P CB 0.576 32.260 31.700 -0.026 0.000 0.810 91 K N 3.906 124.296 120.400 -0.017 0.000 2.234 91 K HA 0.402 4.768 4.320 0.077 0.000 0.282 91 K C -0.643 175.950 176.600 -0.011 0.000 1.039 91 K CA -0.246 56.036 56.287 -0.009 0.000 0.928 91 K CB 0.026 32.521 32.500 -0.007 0.000 1.039 91 K HN 0.360 nan 8.250 nan 0.000 0.470 92 I N 4.903 125.475 120.570 0.002 0.000 2.406 92 I HA 0.302 4.518 4.170 0.077 0.000 0.290 92 I C -0.964 175.172 176.117 0.031 0.000 0.999 92 I CA -1.286 60.020 61.300 0.011 0.000 1.124 92 I CB 1.974 39.981 38.000 0.012 0.000 1.289 92 I HN 0.258 nan 8.210 nan 0.000 0.441 93 V N 6.570 126.512 119.914 0.047 0.000 2.409 93 V HA 0.332 4.498 4.120 0.077 0.000 0.291 93 V C 0.090 176.252 176.094 0.113 0.000 1.020 93 V CA -0.962 61.383 62.300 0.076 0.000 0.848 93 V CB 1.586 33.462 31.823 0.088 0.000 0.990 93 V HN 0.644 nan 8.190 nan 0.000 0.430 94 K N 2.920 123.391 120.400 0.118 0.000 2.202 94 K HA 0.220 4.586 4.320 0.077 0.000 0.264 94 K C -0.642 176.105 176.600 0.245 0.000 1.010 94 K CA -0.450 55.934 56.287 0.162 0.000 0.940 94 K CB 1.207 33.774 32.500 0.111 0.000 0.983 94 K HN 0.672 nan 8.250 nan 0.000 0.475 95 W N 3.679 125.045 121.300 0.110 0.000 2.322 95 W HA 0.094 4.800 4.660 0.077 0.000 0.307 95 W C -0.661 175.936 176.519 0.132 0.000 1.220 95 W CA -0.278 57.146 57.345 0.131 0.000 1.210 95 W CB 0.531 30.089 29.460 0.164 0.000 1.223 95 W HN 0.422 nan 8.180 nan 0.000 0.511 96 D N 6.013 126.202 120.400 -0.351 0.000 2.481 96 D HA 0.141 4.827 4.640 0.077 0.000 0.246 96 D C 1.271 177.155 176.300 -0.693 0.000 1.109 96 D CA -0.506 53.224 54.000 -0.450 0.000 0.845 96 D CB 1.259 41.969 40.800 -0.150 0.000 1.160 96 D HN 0.700 nan 8.370 nan 0.000 0.534 97 R N 2.211 122.154 120.500 -0.928 0.000 2.377 97 R HA -0.037 4.349 4.340 0.077 0.000 0.207 97 R C -0.354 175.853 176.300 -0.155 0.000 1.075 97 R CA 0.802 56.560 56.100 -0.570 0.000 1.035 97 R CB 0.082 30.090 30.300 -0.488 0.000 0.857 97 R HN 0.171 nan 8.270 nan 0.000 0.475 98 D N 0.406 120.718 120.400 -0.146 0.000 2.363 98 D HA 0.198 4.884 4.640 0.077 0.000 0.214 98 D C 0.510 176.806 176.300 -0.008 0.000 1.093 98 D CA 0.399 54.369 54.000 -0.050 0.000 0.837 98 D CB 0.359 41.126 40.800 -0.055 0.000 0.948 98 D HN 0.314 nan 8.370 nan 0.000 0.507 99 M N 0.000 119.611 119.600 0.018 0.000 2.572 99 M HA 0.000 4.526 4.480 0.077 0.000 0.227 99 M CA 0.000 55.334 55.300 0.057 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