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 1im3_1_F 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 0.000 176.276 176.300 -0.040 0.000 1.140 0 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 1 I N 3.910 124.431 120.570 -0.082 0.000 2.321 1 I HA 0.495 3.808 4.170 -1.427 0.000 0.291 1 I C -0.149 175.951 176.117 -0.028 0.000 0.998 1 I CA 0.231 61.491 61.300 -0.066 0.000 1.227 1 I CB 1.753 39.689 38.000 -0.108 0.000 1.368 1 I HN 0.627 nan 8.210 nan 0.000 0.466 2 Q N 6.421 126.254 119.800 0.055 0.000 2.301 2 Q HA 0.741 4.224 4.340 -1.427 0.000 0.267 2 Q C -0.820 175.283 176.000 0.173 0.000 1.035 2 Q CA -1.016 54.882 55.803 0.158 0.000 0.856 2 Q CB 2.667 31.498 28.738 0.156 0.000 1.337 2 Q HN 0.464 nan 8.270 nan 0.000 0.450 3 R N 0.399 121.060 120.500 0.269 0.000 2.604 3 R HA 0.381 3.865 4.340 -1.427 0.000 0.281 3 R C -0.906 175.531 176.300 0.228 0.000 1.020 3 R CA -0.612 55.614 56.100 0.209 0.000 0.899 3 R CB 2.258 32.664 30.300 0.177 0.000 1.205 3 R HN 0.449 nan 8.270 nan 0.000 0.450 4 T N 2.917 117.562 114.554 0.152 0.000 2.910 4 T HA 0.329 3.823 4.350 -1.427 0.000 0.293 4 T C -2.284 172.439 174.700 0.038 0.000 1.015 4 T CA -1.803 60.352 62.100 0.091 0.000 1.094 4 T CB 0.774 69.699 68.868 0.094 0.000 0.968 4 T HN 0.235 nan 8.240 nan 0.000 0.521 5 P HA 0.254 nan 4.420 nan 0.000 0.271 5 P C -0.772 176.537 177.300 0.015 0.000 1.216 5 P CA -0.191 62.892 63.100 -0.028 0.000 0.776 5 P CB 0.381 31.917 31.700 -0.274 0.000 0.881 6 K N 2.500 122.936 120.400 0.060 0.000 2.118 6 K HA 0.593 4.057 4.320 -1.427 0.000 0.267 6 K C -0.147 176.480 176.600 0.044 0.000 0.991 6 K CA -0.548 55.772 56.287 0.054 0.000 0.916 6 K CB 0.871 33.413 32.500 0.070 0.000 1.041 6 K HN 0.419 nan 8.250 nan 0.000 0.455 7 I N 2.053 122.662 120.570 0.065 0.000 2.533 7 I HA 0.227 3.541 4.170 -1.427 0.000 0.290 7 I C -0.829 175.383 176.117 0.159 0.000 1.056 7 I CA -0.724 60.629 61.300 0.090 0.000 1.057 7 I CB 2.110 40.139 38.000 0.050 0.000 1.240 7 I HN 0.421 nan 8.210 nan 0.000 0.423 8 Q N 5.030 124.987 119.800 0.261 0.000 2.305 8 Q HA 0.610 4.094 4.340 -1.427 0.000 0.271 8 Q C -1.486 174.803 176.000 0.481 0.000 1.046 8 Q CA -0.787 55.219 55.803 0.339 0.000 0.798 8 Q CB 3.667 32.593 28.738 0.314 0.000 1.286 8 Q HN 0.396 nan 8.270 nan 0.000 0.435 9 V N 3.625 123.803 119.914 0.441 0.000 2.448 9 V HA 0.662 3.925 4.120 -1.427 0.000 0.295 9 V C -0.996 175.427 176.094 0.548 0.000 1.025 9 V CA -0.631 61.878 62.300 0.348 0.000 0.859 9 V CB 0.493 32.475 31.823 0.265 0.000 0.988 9 V HN 0.770 nan 8.190 nan 0.000 0.431 10 Y N 1.420 121.782 120.300 0.104 0.000 2.779 10 Y HA 0.744 4.428 4.550 -1.443 0.000 0.340 10 Y C -0.412 175.434 175.900 -0.089 0.000 1.252 10 Y CA -1.286 56.916 58.100 0.170 0.000 1.072 10 Y CB 0.849 39.416 38.460 0.178 0.000 1.343 10 Y HN 0.570 nan 8.280 nan 0.000 0.450 11 S N 0.579 116.363 115.700 0.140 0.000 2.593 11 S HA 0.476 4.089 4.470 -1.427 0.000 0.297 11 S C 0.707 175.368 174.600 0.102 0.000 1.112 11 S CA -0.499 57.700 58.200 -0.001 0.000 1.043 11 S CB 2.275 65.600 63.200 0.207 0.000 1.054 11 S HN 1.035 nan 8.310 nan 0.000 0.516 12 R N 0.684 121.185 120.500 0.002 0.000 2.073 12 R HA -0.058 3.425 4.340 -1.427 0.000 0.234 12 R C 0.122 176.271 176.300 -0.251 0.000 1.134 12 R CA 1.283 57.282 56.100 -0.168 0.000 0.952 12 R CB -0.179 29.924 30.300 -0.328 0.000 0.850 12 R HN 0.782 nan 8.270 nan 0.000 0.433 13 H N -0.691 118.477 119.070 0.163 0.000 2.710 13 H HA 0.347 4.050 4.556 -1.422 0.000 0.361 13 H C -2.338 173.087 175.328 0.162 0.000 1.175 13 H CA -2.815 53.313 56.048 0.135 0.000 1.206 13 H CB 1.219 31.047 29.762 0.112 0.000 1.750 13 H HN 0.014 nan 8.280 nan 0.000 0.553 14 P HA -0.005 nan 4.420 nan 0.000 0.262 14 P C -0.564 176.870 177.300 0.222 0.000 1.182 14 P CA 0.139 63.369 63.100 0.215 0.000 0.761 14 P CB 0.285 32.075 31.700 0.150 0.000 0.795 15 A N 3.953 126.938 122.820 0.276 0.000 2.488 15 A HA 0.162 3.625 4.320 -1.427 0.000 0.249 15 A C 0.182 177.859 177.584 0.155 0.000 1.083 15 A CA 0.300 52.508 52.037 0.284 0.000 0.768 15 A CB -0.184 19.126 19.000 0.516 0.000 1.017 15 A HN 0.558 nan 8.150 nan 0.000 0.496 16 E N 2.578 122.830 120.200 0.087 0.000 2.361 16 E HA 0.104 3.598 4.350 -1.427 0.000 0.270 16 E C -1.114 175.488 176.600 0.004 0.000 0.911 16 E CA -0.882 55.544 56.400 0.042 0.000 0.818 16 E CB 1.057 30.773 29.700 0.026 0.000 1.332 16 E HN 0.773 nan 8.360 nan 0.000 0.402 17 N N 1.319 120.031 118.700 0.021 0.000 2.219 17 N HA -0.096 3.788 4.740 -1.427 0.000 0.263 17 N C 1.144 176.643 175.510 -0.019 0.000 1.269 17 N CA 1.823 54.877 53.050 0.006 0.000 0.831 17 N CB 0.870 39.373 38.487 0.028 0.000 1.059 17 N HN 0.973 nan 8.380 nan 0.000 0.475 18 G N 1.072 109.847 108.800 -0.042 0.000 2.241 18 G HA2 -0.263 2.840 3.960 -1.427 0.000 0.244 18 G HA3 -0.263 2.840 3.960 -1.427 0.000 0.244 18 G C -0.173 174.688 174.900 -0.064 0.000 0.998 18 G CA 0.085 45.159 45.100 -0.043 0.000 0.621 18 G HN 0.499 nan 8.290 nan 0.000 0.519 19 K N 2.025 122.377 120.400 -0.080 0.000 2.234 19 K HA 0.542 4.006 4.320 -1.427 0.000 0.277 19 K C 0.700 177.214 176.600 -0.143 0.000 1.038 19 K CA 0.193 56.429 56.287 -0.083 0.000 0.888 19 K CB 1.521 33.989 32.500 -0.053 0.000 1.091 19 K HN 0.681 nan 8.250 nan 0.000 0.467 20 S N 2.912 118.535 115.700 -0.129 0.000 2.549 20 S HA 0.124 3.737 4.470 -1.427 0.000 0.286 20 S C 0.305 174.823 174.600 -0.136 0.000 1.314 20 S CA -0.222 57.872 58.200 -0.176 0.000 1.062 20 S CB 0.739 63.861 63.200 -0.130 0.000 0.865 20 S HN 0.664 nan 8.310 nan 0.000 0.498 21 N N 0.557 119.131 118.700 -0.211 0.000 3.550 21 N HA 0.580 4.464 4.740 -1.427 0.000 0.345 21 N C -1.985 173.544 175.510 0.031 0.000 1.647 21 N CA -0.792 52.281 53.050 0.039 0.000 0.737 21 N CB 1.009 39.483 38.487 -0.022 0.000 2.178 21 N HN 0.616 nan 8.380 nan 0.000 0.638 22 F N 0.865 120.977 119.950 0.270 0.000 2.561 22 F HA 0.453 4.128 4.527 -1.421 0.000 0.313 22 F C -0.401 175.319 175.800 -0.132 0.000 1.126 22 F CA -0.715 57.365 58.000 0.133 0.000 0.918 22 F CB 1.649 40.656 39.000 0.012 0.000 1.199 22 F HN 0.198 nan 8.300 nan 0.000 0.444 23 L N 5.228 126.189 121.223 -0.437 0.000 2.275 23 L HA 0.556 4.040 4.340 -1.427 0.000 0.288 23 L C -0.921 175.664 176.870 -0.474 0.000 1.046 23 L CA -0.175 54.077 54.840 -0.980 0.000 0.805 23 L CB 0.404 41.470 42.059 -1.656 0.000 1.193 23 L HN 0.459 nan 8.230 nan 0.000 0.426 24 N N 3.675 122.042 118.700 -0.555 0.000 2.319 24 N HA 0.446 4.330 4.740 -1.427 0.000 0.305 24 N C -1.486 173.799 175.510 -0.375 0.000 1.103 24 N CA -0.346 52.430 53.050 -0.457 0.000 0.815 24 N CB 1.978 39.953 38.487 -0.854 0.000 1.288 24 N HN 0.633 nan 8.380 nan 0.000 0.493 25 c N 3.058 121.626 118.600 -0.053 0.000 2.383 25 c HA 0.434 4.148 4.570 -1.427 0.000 0.330 25 c C -1.153 173.122 174.090 0.307 0.000 1.168 25 c CA -0.741 55.647 56.329 0.099 0.000 1.374 25 c CB -1.172 41.373 42.510 0.059 0.000 2.014 25 c HN 0.687 nan 8.230 nan 0.000 0.439 26 Y N 6.717 127.171 120.300 0.256 0.000 2.342 26 Y HA 0.596 4.219 4.550 -1.546 0.000 0.338 26 Y C -0.137 175.926 175.900 0.272 0.000 0.965 26 Y CA -0.608 57.681 58.100 0.315 0.000 1.159 26 Y CB 1.287 39.986 38.460 0.398 0.000 1.157 26 Y HN 0.677 nan 8.280 nan 0.000 0.486 27 V N 3.685 123.563 119.914 -0.060 0.000 2.459 27 V HA 0.947 4.210 4.120 -1.427 0.000 0.295 27 V C -0.514 175.558 176.094 -0.037 0.000 1.029 27 V CA -0.218 62.049 62.300 -0.056 0.000 0.874 27 V CB 0.855 32.638 31.823 -0.067 0.000 0.985 27 V HN 0.850 nan 8.190 nan 0.000 0.438 28 S N 1.827 117.551 115.700 0.040 0.000 2.671 28 S HA 0.839 4.453 4.470 -1.427 0.000 0.277 28 S C 0.671 175.398 174.600 0.212 0.000 1.165 28 S CA -0.024 58.236 58.200 0.099 0.000 0.822 28 S CB 1.128 64.215 63.200 -0.190 0.000 1.150 28 S HN 2.629 nan 8.310 nan 0.000 0.479 29 G N 0.359 109.227 108.800 0.113 0.000 2.203 29 G HA2 -0.204 2.900 3.960 -1.427 0.000 0.263 29 G HA3 -0.204 2.900 3.960 -1.427 0.000 0.263 29 G C -0.210 174.781 174.900 0.151 0.000 1.012 29 G CA 0.835 45.994 45.100 0.098 0.000 0.749 29 G HN 1.613 nan 8.290 nan 0.000 0.512 30 F N -1.327 118.670 119.950 0.078 0.000 2.497 30 F HA 0.922 4.597 4.527 -1.421 0.000 0.331 30 F C 0.100 176.068 175.800 0.281 0.000 1.060 30 F CA -1.999 56.025 58.000 0.040 0.000 0.989 30 F CB 1.489 40.334 39.000 -0.258 0.000 1.245 30 F HN 0.197 nan 8.300 nan 0.000 0.486 31 H N 0.364 119.704 119.070 0.450 0.000 3.151 31 H HA 0.302 4.001 4.556 -1.429 0.000 0.333 31 H C -3.089 172.550 175.328 0.517 0.000 1.093 31 H CA -1.528 54.810 56.048 0.483 0.000 1.342 31 H CB 2.723 32.616 29.762 0.218 0.000 1.983 31 H HN 0.395 nan 8.280 nan 0.000 0.503 32 P HA 0.041 nan 4.420 nan 0.000 0.275 32 P C 0.762 178.245 177.300 0.306 0.000 1.270 32 P CA 0.087 63.383 63.100 0.327 0.000 0.791 32 P CB 0.698 32.511 31.700 0.188 0.000 1.089 33 S N -2.579 113.006 115.700 -0.191 0.000 2.461 33 S HA -0.025 3.589 4.470 -1.427 0.000 0.228 33 S C 0.478 175.093 174.600 0.026 0.000 1.005 33 S CA 0.388 58.340 58.200 -0.413 0.000 0.942 33 S CB -0.947 61.468 63.200 -1.308 0.000 0.776 33 S HN 0.307 nan 8.310 nan 0.000 0.514 34 D N 1.633 122.036 120.400 0.006 0.000 2.493 34 D HA 0.456 4.239 4.640 -1.427 0.000 0.240 34 D C -0.420 175.916 176.300 0.061 0.000 1.142 34 D CA 0.655 54.655 54.000 -0.001 0.000 0.872 34 D CB 0.514 41.291 40.800 -0.040 0.000 1.173 34 D HN 0.452 nan 8.370 nan 0.000 0.467 35 I N 0.847 121.409 120.570 -0.013 0.000 2.882 35 I HA 0.172 3.486 4.170 -1.427 0.000 0.298 35 I C -1.418 174.623 176.117 -0.126 0.000 1.462 35 I CA -0.615 60.633 61.300 -0.087 0.000 1.000 35 I CB 1.777 39.571 38.000 -0.343 0.000 1.340 35 I HN 0.128 nan 8.210 nan 0.000 0.462 36 E N 5.190 125.292 120.200 -0.162 0.000 2.176 36 E HA 0.611 4.105 4.350 -1.427 0.000 0.267 36 E C -1.608 174.814 176.600 -0.296 0.000 0.893 36 E CA -0.711 55.581 56.400 -0.179 0.000 0.761 36 E CB 2.678 32.308 29.700 -0.117 0.000 1.133 36 E HN 0.293 nan 8.360 nan 0.000 0.409 37 V N 3.728 123.365 119.914 -0.462 0.000 2.525 37 V HA 0.324 3.587 4.120 -1.427 0.000 0.299 37 V C -0.763 175.038 176.094 -0.489 0.000 1.034 37 V CA -0.888 61.020 62.300 -0.654 0.000 0.863 37 V CB 1.921 32.890 31.823 -1.423 0.000 0.999 37 V HN 0.652 nan 8.190 nan 0.000 0.423 38 D N 4.182 124.418 120.400 -0.274 0.000 2.481 38 D HA 0.567 4.350 4.640 -1.427 0.000 0.244 38 D C -0.747 175.493 176.300 -0.101 0.000 1.057 38 D CA -0.354 53.559 54.000 -0.146 0.000 0.848 38 D CB 3.087 43.833 40.800 -0.090 0.000 1.388 38 D HN 0.311 nan 8.370 nan 0.000 0.475 39 L N 2.098 123.288 121.223 -0.054 0.000 2.289 39 L HA 0.459 3.942 4.340 -1.427 0.000 0.285 39 L C -0.212 176.662 176.870 0.006 0.000 1.049 39 L CA -0.629 54.194 54.840 -0.028 0.000 0.804 39 L CB 0.989 43.026 42.059 -0.037 0.000 1.195 39 L HN 0.134 nan 8.230 nan 0.000 0.428 40 L N 3.860 125.102 121.223 0.033 0.000 2.334 40 L HA 0.552 4.036 4.340 -1.427 0.000 0.276 40 L C -0.282 176.609 176.870 0.034 0.000 1.014 40 L CA -0.674 54.182 54.840 0.027 0.000 0.815 40 L CB 1.976 44.040 42.059 0.008 0.000 1.268 40 L HN 0.509 nan 8.230 nan 0.000 0.428 41 K N 3.192 123.558 120.400 -0.056 0.000 2.483 41 K HA 0.268 3.731 4.320 -1.427 0.000 0.256 41 K C -0.522 175.953 176.600 -0.208 0.000 0.961 41 K CA -0.466 55.654 56.287 -0.278 0.000 0.873 41 K CB 0.631 33.032 32.500 -0.166 0.000 1.107 41 K HN 0.664 nan 8.250 nan 0.000 0.432 42 N N 3.208 121.768 118.700 -0.233 0.000 2.727 42 N HA -0.216 3.667 4.740 -1.427 0.000 0.249 42 N C 0.555 176.024 175.510 -0.068 0.000 1.048 42 N CA 1.464 54.440 53.050 -0.124 0.000 0.714 42 N CB -1.247 37.175 38.487 -0.109 0.000 0.959 42 N HN 1.118 nan 8.380 nan 0.000 0.544 43 G N -1.459 107.309 108.800 -0.053 0.000 2.234 43 G HA2 -0.331 2.773 3.960 -1.427 0.000 0.260 43 G HA3 -0.331 2.773 3.960 -1.427 0.000 0.260 43 G C -0.142 174.743 174.900 -0.026 0.000 0.987 43 G CA 0.706 45.788 45.100 -0.029 0.000 0.625 43 G HN 0.453 nan 8.290 nan 0.000 0.532 44 E N 0.398 120.577 120.200 -0.033 0.000 2.231 44 E HA 0.397 3.890 4.350 -1.427 0.000 0.277 44 E C 0.556 177.147 176.600 -0.015 0.000 0.999 44 E CA -0.831 55.555 56.400 -0.023 0.000 0.827 44 E CB 1.175 30.862 29.700 -0.022 0.000 1.101 44 E HN 0.396 nan 8.360 nan 0.000 0.393 45 R N 2.663 123.157 120.500 -0.011 0.000 2.489 45 R HA 0.144 3.628 4.340 -1.427 0.000 0.287 45 R C 0.034 176.336 176.300 0.003 0.000 1.053 45 R CA -0.069 56.027 56.100 -0.007 0.000 1.036 45 R CB 0.226 30.519 30.300 -0.011 0.000 0.966 45 R HN 0.444 nan 8.270 nan 0.000 0.432 46 I N 4.446 125.023 120.570 0.011 0.000 2.395 46 I HA 0.002 3.315 4.170 -1.427 0.000 0.289 46 I C 1.156 177.280 176.117 0.011 0.000 1.023 46 I CA 0.043 61.356 61.300 0.022 0.000 1.350 46 I CB 1.609 39.631 38.000 0.037 0.000 1.409 46 I HN 0.732 nan 8.210 nan 0.000 0.507 47 E N 4.068 124.274 120.200 0.010 0.000 2.086 47 E HA -0.098 3.395 4.350 -1.427 0.000 0.190 47 E C 0.896 177.496 176.600 -0.001 0.000 0.975 47 E CA 0.644 57.047 56.400 0.005 0.000 0.813 47 E CB 0.167 29.870 29.700 0.004 0.000 0.768 47 E HN 0.387 nan 8.360 nan 0.000 0.457 48 K N 2.128 122.523 120.400 -0.007 0.000 2.502 48 K HA 0.153 3.617 4.320 -1.427 0.000 0.244 48 K C -1.255 175.317 176.600 -0.047 0.000 1.249 48 K CA -0.102 56.172 56.287 -0.023 0.000 1.193 48 K CB 0.128 32.618 32.500 -0.017 0.000 1.674 48 K HN -0.138 nan 8.250 nan 0.000 0.302 49 V N 3.122 123.008 119.914 -0.045 0.000 2.398 49 V HA 0.255 3.519 4.120 -1.427 0.000 0.286 49 V C -0.145 175.857 176.094 -0.154 0.000 1.026 49 V CA -0.736 61.520 62.300 -0.073 0.000 0.868 49 V CB 1.487 33.330 31.823 0.034 0.000 0.982 49 V HN 0.566 nan 8.190 nan 0.000 0.443 50 E N 3.091 123.030 120.200 -0.436 0.000 2.232 50 E HA 0.728 4.222 4.350 -1.427 0.000 0.264 50 E C -1.201 174.965 176.600 -0.724 0.000 0.973 50 E CA -0.777 55.241 56.400 -0.637 0.000 0.849 50 E CB 2.058 31.280 29.700 -0.797 0.000 1.198 50 E HN 0.968 nan 8.360 nan 0.000 0.407 51 H N -2.423 116.357 119.070 -0.484 0.000 3.012 51 H HA 0.410 4.105 4.556 -1.435 0.000 0.367 51 H C -0.821 174.453 175.328 -0.090 0.000 1.211 51 H CA -1.080 54.712 56.048 -0.428 0.000 1.139 51 H CB 0.692 29.774 29.762 -1.134 0.000 1.838 51 H HN 0.423 nan 8.280 nan 0.000 0.550 52 S N 0.652 116.475 115.700 0.206 0.000 2.608 52 S HA 0.134 3.748 4.470 -1.427 0.000 0.261 52 S C -0.311 174.397 174.600 0.180 0.000 1.314 52 S CA -0.709 57.598 58.200 0.178 0.000 0.992 52 S CB 0.385 63.701 63.200 0.192 0.000 0.935 52 S HN 0.678 nan 8.310 nan 0.000 0.564 53 D N 0.870 121.330 120.400 0.100 0.000 2.350 53 D HA 0.198 3.982 4.640 -1.427 0.000 0.249 53 D C 0.080 176.394 176.300 0.024 0.000 1.119 53 D CA -0.374 53.667 54.000 0.069 0.000 0.886 53 D CB 0.589 41.407 40.800 0.030 0.000 1.195 53 D HN 0.467 nan 8.370 nan 0.000 0.437 54 L N 2.166 123.398 121.223 0.014 0.000 2.601 54 L HA 0.040 3.524 4.340 -1.427 0.000 0.277 54 L C 0.214 177.041 176.870 -0.071 0.000 1.219 54 L CA 1.078 55.899 54.840 -0.031 0.000 0.915 54 L CB 0.149 42.184 42.059 -0.039 0.000 1.160 54 L HN 0.305 nan 8.230 nan 0.000 0.494 55 S N 3.703 119.261 115.700 -0.238 0.000 2.720 55 S HA 0.895 4.508 4.470 -1.427 0.000 0.287 55 S C -1.203 173.131 174.600 -0.444 0.000 1.168 55 S CA -0.422 57.521 58.200 -0.427 0.000 0.832 55 S CB 0.940 63.788 63.200 -0.587 0.000 1.166 55 S HN 0.567 nan 8.310 nan 0.000 0.493 56 F N -0.691 119.086 119.950 -0.287 0.000 2.686 56 F HA 0.819 4.505 4.527 -1.401 0.000 0.311 56 F C -0.276 175.561 175.800 0.061 0.000 1.128 56 F CA -0.946 56.950 58.000 -0.173 0.000 0.946 56 F CB 0.747 39.546 39.000 -0.337 0.000 1.336 56 F HN 0.398 nan 8.300 nan 0.000 0.457 57 S N 0.516 116.427 115.700 0.352 0.000 2.671 57 S HA 0.254 3.868 4.470 -1.427 0.000 0.272 57 S C 0.987 175.592 174.600 0.009 0.000 1.174 57 S CA -0.540 57.763 58.200 0.172 0.000 1.004 57 S CB 1.222 64.487 63.200 0.109 0.000 1.077 57 S HN 0.762 nan 8.310 nan 0.000 0.553 58 K N 1.883 122.220 120.400 -0.105 0.000 2.089 58 K HA -0.180 3.283 4.320 -1.427 0.000 0.210 58 K C 1.132 177.462 176.600 -0.449 0.000 1.048 58 K CA 2.106 58.235 56.287 -0.263 0.000 0.926 58 K CB -0.588 31.813 32.500 -0.166 0.000 0.714 58 K HN 0.702 nan 8.250 nan 0.000 0.448 59 D N -2.024 118.228 120.400 -0.246 0.000 2.338 59 D HA -0.125 3.658 4.640 -1.427 0.000 0.239 59 D C -0.094 176.167 176.300 -0.065 0.000 1.095 59 D CA 0.229 54.128 54.000 -0.169 0.000 0.888 59 D CB -0.613 40.166 40.800 -0.035 0.000 0.899 59 D HN 0.507 nan 8.370 nan 0.000 0.525 60 W N 0.012 121.248 121.300 -0.106 0.000 2.062 60 W HA -0.287 3.522 4.660 -1.418 0.000 0.257 60 W C 0.377 176.636 176.519 -0.433 0.000 1.024 60 W CA 0.493 57.629 57.345 -0.350 0.000 0.471 60 W CB -2.570 26.650 29.460 -0.400 0.000 2.039 60 W HN 0.202 nan 8.180 nan 0.000 1.321 61 S N 0.610 116.274 115.700 -0.060 0.000 2.580 61 S HA 0.604 4.217 4.470 -1.427 0.000 0.274 61 S C -0.144 174.266 174.600 -0.316 0.000 1.329 61 S CA -0.669 57.438 58.200 -0.154 0.000 1.036 61 S CB 0.882 64.077 63.200 -0.008 0.000 0.919 61 S HN 0.061 nan 8.310 nan 0.000 0.515 62 F N 1.464 121.183 119.950 -0.384 0.000 2.370 62 F HA 0.564 4.223 4.527 -1.448 0.000 0.324 62 F C 0.225 175.649 175.800 -0.626 0.000 1.116 62 F CA -0.625 56.995 58.000 -0.634 0.000 1.123 62 F CB 0.664 39.007 39.000 -1.095 0.000 1.238 62 F HN 0.760 nan 8.300 nan 0.000 0.536 63 Y N -0.475 119.777 120.300 -0.081 0.000 2.513 63 Y HA 0.819 5.431 4.550 0.103 0.000 0.340 63 Y C -2.089 173.938 175.900 0.211 0.000 1.055 63 Y CA -1.879 56.248 58.100 0.046 0.000 1.020 63 Y CB 1.008 39.477 38.460 0.016 0.000 1.301 63 Y HN 0.481 nan 8.280 nan 0.000 0.453 64 L N 3.808 125.300 121.223 0.447 0.000 2.434 64 L HA 0.587 4.071 4.340 -1.427 0.000 0.260 64 L C -1.690 175.468 176.870 0.480 0.000 0.983 64 L CA -1.142 53.933 54.840 0.392 0.000 0.820 64 L CB 2.638 44.900 42.059 0.337 0.000 1.361 64 L HN 0.745 nan 8.230 nan 0.000 0.410 65 L N 1.757 123.238 121.223 0.430 0.000 2.325 65 L HA 0.560 4.043 4.340 -1.427 0.000 0.281 65 L C -1.496 175.595 176.870 0.368 0.000 1.004 65 L CA 0.028 55.157 54.840 0.481 0.000 0.823 65 L CB 1.022 43.314 42.059 0.388 0.000 1.236 65 L HN 0.274 nan 8.230 nan 0.000 0.415 66 Y N 5.460 125.941 120.300 0.301 0.000 2.360 66 Y HA 0.648 4.341 4.550 -1.429 0.000 0.337 66 Y C -0.578 175.443 175.900 0.203 0.000 1.039 66 Y CA -0.116 58.104 58.100 0.199 0.000 1.109 66 Y CB 1.504 40.010 38.460 0.076 0.000 1.201 66 Y HN 0.613 nan 8.280 nan 0.000 0.458 67 Y N -0.902 119.468 120.300 0.118 0.000 2.638 67 Y HA 0.795 4.488 4.550 -1.429 0.000 0.335 67 Y C -0.987 174.954 175.900 0.068 0.000 1.155 67 Y CA -1.357 56.768 58.100 0.042 0.000 1.046 67 Y CB 1.791 40.270 38.460 0.032 0.000 1.303 67 Y HN 0.522 nan 8.280 nan 0.000 0.460 68 T N 0.480 115.122 114.554 0.147 0.000 2.885 68 T HA 0.312 3.806 4.350 -1.427 0.000 0.322 68 T C -1.703 172.983 174.700 -0.022 0.000 1.387 68 T CA -0.757 61.370 62.100 0.045 0.000 1.041 68 T CB 1.453 70.286 68.868 -0.057 0.000 1.287 68 T HN 0.799 nan 8.240 nan 0.000 0.491 69 E N 2.106 122.199 120.200 -0.179 0.000 2.373 69 E HA 0.528 4.022 4.350 -1.427 0.000 0.267 69 E C -0.691 175.841 176.600 -0.113 0.000 1.032 69 E CA -0.214 55.883 56.400 -0.504 0.000 0.889 69 E CB 0.594 30.001 29.700 -0.488 0.000 0.984 69 E HN 0.440 nan 8.360 nan 0.000 0.425 70 F N -1.439 118.266 119.950 -0.408 0.000 2.693 70 F HA 0.427 4.099 4.527 -1.425 0.000 0.309 70 F C -1.387 174.269 175.800 -0.240 0.000 1.129 70 F CA -1.218 56.609 58.000 -0.289 0.000 0.948 70 F CB 1.159 39.910 39.000 -0.415 0.000 1.315 70 F HN 0.092 nan 8.300 nan 0.000 0.447 71 T N 3.600 117.891 114.554 -0.439 0.000 2.912 71 T HA 0.483 3.976 4.350 -1.427 0.000 0.326 71 T C -2.867 171.565 174.700 -0.446 0.000 1.080 71 T CA -1.178 60.633 62.100 -0.482 0.000 1.000 71 T CB 1.071 69.825 68.868 -0.190 0.000 1.008 71 T HN 0.368 nan 8.240 nan 0.000 0.473 72 P HA 0.184 nan 4.420 nan 0.000 0.265 72 P C 0.020 177.345 177.300 0.040 0.000 1.193 72 P CA -0.038 62.949 63.100 -0.188 0.000 0.765 72 P CB 0.394 32.044 31.700 -0.082 0.000 0.823 73 T N -1.984 112.690 114.554 0.199 0.000 2.916 73 T HA 0.289 3.783 4.350 -1.427 0.000 0.292 73 T C 0.940 175.729 174.700 0.148 0.000 1.064 73 T CA -0.760 61.420 62.100 0.133 0.000 1.011 73 T CB 1.704 70.644 68.868 0.120 0.000 1.152 73 T HN 0.411 nan 8.240 nan 0.000 0.510 74 E N 0.752 121.006 120.200 0.090 0.000 2.110 74 E HA -0.199 3.295 4.350 -1.427 0.000 0.193 74 E C 1.735 178.379 176.600 0.072 0.000 0.988 74 E CA 1.572 58.014 56.400 0.070 0.000 0.804 74 E CB -0.003 29.723 29.700 0.042 0.000 0.745 74 E HN 0.754 nan 8.360 nan 0.000 0.458 75 K N -0.200 120.243 120.400 0.072 0.000 2.168 75 K HA 0.057 3.521 4.320 -1.427 0.000 0.201 75 K C 0.408 177.046 176.600 0.063 0.000 1.049 75 K CA 0.166 56.486 56.287 0.055 0.000 0.974 75 K CB -0.031 32.489 32.500 0.034 0.000 0.792 75 K HN -0.118 nan 8.250 nan 0.000 0.463 76 D N 2.835 123.286 120.400 0.086 0.000 2.533 76 D HA 0.009 3.792 4.640 -1.427 0.000 0.236 76 D C -0.607 175.733 176.300 0.066 0.000 1.137 76 D CA 0.867 54.885 54.000 0.031 0.000 0.867 76 D CB 0.825 41.670 40.800 0.074 0.000 1.170 76 D HN 0.263 nan 8.370 nan 0.000 0.474 77 E N 1.225 121.368 120.200 -0.095 0.000 2.195 77 E HA 0.378 3.872 4.350 -1.427 0.000 0.271 77 E C -0.884 175.639 176.600 -0.130 0.000 0.923 77 E CA -0.680 55.740 56.400 0.032 0.000 0.790 77 E CB 1.414 31.132 29.700 0.030 0.000 1.155 77 E HN 0.324 nan 8.360 nan 0.000 0.402 78 Y N 0.347 120.827 120.300 0.300 0.000 2.562 78 Y HA 0.751 4.446 4.550 -1.426 0.000 0.343 78 Y C 0.054 176.074 175.900 0.199 0.000 1.025 78 Y CA -0.735 57.498 58.100 0.221 0.000 1.082 78 Y CB 2.274 40.839 38.460 0.175 0.000 1.264 78 Y HN 0.604 nan 8.280 nan 0.000 0.478 79 A N 0.226 123.198 122.820 0.254 0.000 2.599 79 A HA 0.667 4.131 4.320 -1.427 0.000 0.290 79 A C -1.939 175.696 177.584 0.085 0.000 1.101 79 A CA -0.756 51.382 52.037 0.167 0.000 0.674 79 A CB 1.071 20.139 19.000 0.112 0.000 1.277 79 A HN 0.844 nan 8.150 nan 0.000 0.419 80 c N 0.565 119.200 118.600 0.058 0.000 2.408 80 c HA 0.844 4.558 4.570 -1.427 0.000 0.321 80 c C -0.030 174.048 174.090 -0.019 0.000 1.245 80 c CA -0.459 55.871 56.329 0.002 0.000 1.523 80 c CB 0.512 43.026 42.510 0.006 0.000 2.178 80 c HN 0.890 nan 8.230 nan 0.000 0.488 81 R N 4.790 125.254 120.500 -0.059 0.000 2.310 81 R HA 0.746 4.229 4.340 -1.427 0.000 0.324 81 R C -1.672 174.558 176.300 -0.116 0.000 0.955 81 R CA -0.304 55.756 56.100 -0.066 0.000 0.830 81 R CB 1.230 31.497 30.300 -0.055 0.000 1.154 81 R HN 0.661 nan 8.270 nan 0.000 0.458 82 V N 4.269 124.119 119.914 -0.106 0.000 2.495 82 V HA 0.407 3.671 4.120 -1.427 0.000 0.298 82 V C -0.626 175.407 176.094 -0.102 0.000 1.031 82 V CA -0.932 61.280 62.300 -0.146 0.000 0.871 82 V CB 1.809 33.537 31.823 -0.159 0.000 0.988 82 V HN 0.742 nan 8.190 nan 0.000 0.432 83 N N 2.314 120.951 118.700 -0.106 0.000 2.258 83 N HA 0.536 4.420 4.740 -1.427 0.000 0.299 83 N C -1.281 174.226 175.510 -0.006 0.000 1.047 83 N CA -0.455 52.564 53.050 -0.050 0.000 0.814 83 N CB 1.615 40.069 38.487 -0.055 0.000 1.413 83 N HN 0.909 nan 8.380 nan 0.000 0.478 84 H N 1.425 120.436 119.070 -0.100 0.000 3.042 84 H HA 0.177 3.880 4.556 -1.422 0.000 0.346 84 H C 0.600 175.909 175.328 -0.031 0.000 1.294 84 H CA -0.480 55.517 56.048 -0.085 0.000 1.141 84 H CB 1.463 31.159 29.762 -0.110 0.000 1.872 84 H HN 0.275 nan 8.280 nan 0.000 0.541 85 V N 0.951 120.569 119.914 -0.494 0.000 2.688 85 V HA -0.180 3.084 4.120 -1.427 0.000 0.256 85 V C 1.871 177.913 176.094 -0.088 0.000 1.084 85 V CA 2.261 64.405 62.300 -0.260 0.000 1.103 85 V CB -1.589 30.070 31.823 -0.273 0.000 0.688 85 V HN 0.792 nan 8.190 nan 0.000 0.480 86 T N -1.797 112.788 114.554 0.052 0.000 3.160 86 T HA 0.276 3.769 4.350 -1.427 0.000 0.257 86 T C 0.461 175.228 174.700 0.111 0.000 1.147 86 T CA 0.230 62.424 62.100 0.157 0.000 1.064 86 T CB -0.636 68.415 68.868 0.305 0.000 0.949 86 T HN 0.472 nan 8.240 nan 0.000 0.526 87 L N 2.109 123.382 121.223 0.083 0.000 2.313 87 L HA 0.398 3.881 4.340 -1.427 0.000 0.283 87 L C 1.506 178.389 176.870 0.021 0.000 1.013 87 L CA -0.771 54.100 54.840 0.051 0.000 0.816 87 L CB 1.853 43.940 42.059 0.047 0.000 1.236 87 L HN 0.151 nan 8.230 nan 0.000 0.419 88 S N 1.618 117.329 115.700 0.018 0.000 2.447 88 S HA -0.093 3.521 4.470 -1.427 0.000 0.233 88 S C 0.418 175.020 174.600 0.002 0.000 1.006 88 S CA 0.416 58.621 58.200 0.008 0.000 0.957 88 S CB -0.221 62.985 63.200 0.009 0.000 0.773 88 S HN 0.764 nan 8.310 nan 0.000 0.507 89 Q N -1.022 118.780 119.800 0.003 0.000 2.578 89 Q HA 0.531 4.015 4.340 -1.427 0.000 0.284 89 Q C -3.581 172.416 176.000 -0.005 0.000 0.960 89 Q CA -2.357 53.444 55.803 -0.003 0.000 0.809 89 Q CB 0.239 28.976 28.738 -0.002 0.000 1.462 89 Q HN -0.089 nan 8.270 nan 0.000 0.392 90 P HA -0.037 nan 4.420 nan 0.000 0.261 90 P C -1.222 176.069 177.300 -0.015 0.000 1.173 90 P CA 0.264 63.351 63.100 -0.021 0.000 0.760 90 P CB 0.420 32.104 31.700 -0.027 0.000 0.783 91 K N 3.698 124.086 120.400 -0.019 0.000 2.159 91 K HA 0.494 3.958 4.320 -1.427 0.000 0.266 91 K C -0.785 175.808 176.600 -0.012 0.000 0.975 91 K CA -0.565 55.716 56.287 -0.010 0.000 0.865 91 K CB 0.588 33.084 32.500 -0.008 0.000 1.087 91 K HN 0.397 nan 8.250 nan 0.000 0.446 92 I N 4.444 125.015 120.570 0.002 0.000 2.436 92 I HA 0.262 3.575 4.170 -1.427 0.000 0.289 92 I C -0.935 175.200 176.117 0.031 0.000 1.010 92 I CA -1.162 60.145 61.300 0.011 0.000 1.098 92 I CB 2.047 40.055 38.000 0.012 0.000 1.266 92 I HN 0.285 nan 8.210 nan 0.000 0.434 93 V N 6.602 126.544 119.914 0.047 0.000 2.448 93 V HA 0.353 3.617 4.120 -1.427 0.000 0.295 93 V C -0.016 176.143 176.094 0.109 0.000 1.025 93 V CA -0.928 61.417 62.300 0.075 0.000 0.859 93 V CB 1.790 33.664 31.823 0.086 0.000 0.988 93 V HN 0.633 nan 8.190 nan 0.000 0.431 94 K N 2.927 123.397 120.400 0.116 0.000 2.144 94 K HA 0.269 3.733 4.320 -1.427 0.000 0.270 94 K C -0.664 176.078 176.600 0.237 0.000 1.005 94 K CA -0.527 55.855 56.287 0.159 0.000 0.932 94 K CB 1.412 33.977 32.500 0.108 0.000 1.021 94 K HN 0.676 nan 8.250 nan 0.000 0.462 95 W N 3.420 124.782 121.300 0.104 0.000 2.266 95 W HA 0.087 3.891 4.660 -1.427 0.000 0.317 95 W C -0.650 175.944 176.519 0.124 0.000 1.310 95 W CA -0.113 57.302 57.345 0.117 0.000 1.207 95 W CB 0.446 29.981 29.460 0.125 0.000 1.199 95 W HN 0.472 nan 8.180 nan 0.000 0.544 96 D N 4.944 125.119 120.400 -0.375 0.000 2.542 96 D HA 0.249 4.032 4.640 -1.427 0.000 0.252 96 D C 1.004 176.975 176.300 -0.549 0.000 1.222 96 D CA -0.507 53.206 54.000 -0.477 0.000 0.895 96 D CB 1.181 41.889 40.800 -0.154 0.000 1.207 96 D HN 0.558 nan 8.370 nan 0.000 0.558 97 R N 1.983 122.026 120.500 -0.762 0.000 2.204 97 R HA -0.143 3.341 4.340 -1.427 0.000 0.253 97 R C 0.025 176.280 176.300 -0.075 0.000 1.172 97 R CA 1.215 57.105 56.100 -0.349 0.000 0.994 97 R CB -0.067 30.059 30.300 -0.291 0.000 0.874 97 R HN 0.449 nan 8.270 nan 0.000 0.462 98 D N -0.457 119.887 120.400 -0.093 0.000 2.319 98 D HA 0.150 3.934 4.640 -1.427 0.000 0.230 98 D C 0.639 176.944 176.300 0.009 0.000 1.094 98 D CA 0.642 54.627 54.000 -0.025 0.000 0.856 98 D CB 0.278 41.056 40.800 -0.037 0.000 0.915 98 D HN 0.205 nan 8.370 nan 0.000 0.517 99 M N 0.000 119.623 119.600 0.039 0.000 2.572 99 M HA 0.000 3.624 4.480 -1.427 0.000 0.227 99 M CA 0.000 55.343 55.300 0.072 0.000 0.988 99 M CB 0.000 32.636 32.600 0.061 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411