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 2d4d_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDW LKNGERIEKV DATA SEQUENCE EHSDLSFSKD FSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKF 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 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.312 55.300 0.020 0.000 0.988 0 M CB 0.000 32.615 32.600 0.025 0.000 1.302 1 I N 3.684 124.263 120.570 0.015 0.000 2.752 1 I HA 0.497 4.673 4.170 0.010 0.000 0.295 1 I C -1.767 174.420 176.117 0.116 0.000 1.219 1 I CA 0.188 61.486 61.300 -0.004 0.000 1.030 1 I CB 2.450 40.379 38.000 -0.119 0.000 1.259 1 I HN 0.705 nan 8.210 nan 0.000 0.423 2 Q N 6.817 126.689 119.800 0.120 0.000 2.305 2 Q HA 0.716 5.062 4.340 0.010 0.000 0.271 2 Q C -1.615 174.483 176.000 0.163 0.000 1.046 2 Q CA -1.025 54.896 55.803 0.197 0.000 0.798 2 Q CB 2.452 31.284 28.738 0.157 0.000 1.286 2 Q HN 0.629 nan 8.270 nan 0.000 0.435 3 R N 1.389 122.018 120.500 0.215 0.000 2.575 3 R HA 0.456 4.801 4.340 0.010 0.000 0.293 3 R C -0.909 175.460 176.300 0.115 0.000 0.983 3 R CA -0.774 55.409 56.100 0.138 0.000 0.887 3 R CB 2.408 32.776 30.300 0.114 0.000 1.184 3 R HN 0.633 nan 8.270 nan 0.000 0.445 4 T N 4.733 119.320 114.554 0.056 0.000 2.884 4 T HA 0.189 4.545 4.350 0.010 0.000 0.298 4 T C -2.011 172.644 174.700 -0.075 0.000 0.998 4 T CA -1.101 60.989 62.100 -0.017 0.000 1.124 4 T CB 0.669 69.543 68.868 0.010 0.000 0.931 4 T HN 0.328 nan 8.240 nan 0.000 0.531 5 P HA 0.150 nan 4.420 nan 0.000 0.271 5 P C -0.323 176.924 177.300 -0.088 0.000 1.216 5 P CA -0.480 62.531 63.100 -0.147 0.000 0.776 5 P CB 0.702 32.173 31.700 -0.381 0.000 0.881 6 K N 3.398 123.770 120.400 -0.047 0.000 2.218 6 K HA 0.353 4.679 4.320 0.010 0.000 0.276 6 K C -0.696 175.880 176.600 -0.041 0.000 1.022 6 K CA -0.487 55.786 56.287 -0.024 0.000 0.946 6 K CB 0.226 32.732 32.500 0.009 0.000 1.000 6 K HN 0.440 nan 8.250 nan 0.000 0.468 7 I N 3.720 124.292 120.570 0.003 0.000 2.447 7 I HA 0.205 4.381 4.170 0.010 0.000 0.287 7 I C -0.762 175.430 176.117 0.124 0.000 1.023 7 I CA -0.646 60.671 61.300 0.029 0.000 1.083 7 I CB 2.104 40.100 38.000 -0.007 0.000 1.245 7 I HN 0.522 nan 8.210 nan 0.000 0.434 8 Q N 5.172 125.106 119.800 0.223 0.000 2.321 8 Q HA 0.638 4.984 4.340 0.010 0.000 0.270 8 Q C -1.373 174.870 176.000 0.404 0.000 1.032 8 Q CA -0.777 55.240 55.803 0.356 0.000 0.784 8 Q CB 3.525 32.553 28.738 0.485 0.000 1.264 8 Q HN 0.410 nan 8.270 nan 0.000 0.448 9 V N 3.980 124.122 119.914 0.381 0.000 2.409 9 V HA 0.597 4.723 4.120 0.010 0.000 0.291 9 V C -1.084 175.277 176.094 0.445 0.000 1.020 9 V CA -0.691 61.788 62.300 0.299 0.000 0.848 9 V CB 0.243 32.256 31.823 0.315 0.000 0.990 9 V HN 0.725 nan 8.190 nan 0.000 0.430 10 Y N 1.852 122.307 120.300 0.257 0.000 2.656 10 Y HA 0.827 5.384 4.550 0.012 0.000 0.334 10 Y C -0.331 175.595 175.900 0.043 0.000 1.179 10 Y CA -1.218 57.047 58.100 0.276 0.000 1.050 10 Y CB 1.437 40.022 38.460 0.209 0.000 1.308 10 Y HN 0.522 nan 8.280 nan 0.000 0.456 11 S N 2.004 117.877 115.700 0.287 0.000 2.532 11 S HA 0.879 5.355 4.470 0.010 0.000 0.301 11 S C -1.048 173.660 174.600 0.181 0.000 1.083 11 S CA -0.936 57.298 58.200 0.058 0.000 1.025 11 S CB 1.902 65.155 63.200 0.088 0.000 1.056 11 S HN 0.733 nan 8.310 nan 0.000 0.494 12 R N 1.503 122.048 120.500 0.075 0.000 2.673 12 R HA 0.391 4.737 4.340 0.010 0.000 0.281 12 R C -1.195 175.094 176.300 -0.019 0.000 0.991 12 R CA -0.545 55.601 56.100 0.077 0.000 0.896 12 R CB 1.280 31.640 30.300 0.101 0.000 1.201 12 R HN 0.803 nan 8.270 nan 0.000 0.457 13 H N 2.519 121.664 119.070 0.124 0.000 2.517 13 H HA 0.282 4.844 4.556 0.010 0.000 0.317 13 H C -1.949 173.423 175.328 0.073 0.000 1.080 13 H CA -1.734 54.385 56.048 0.118 0.000 1.301 13 H CB 1.254 31.060 29.762 0.074 0.000 1.425 13 H HN 0.099 nan 8.280 nan 0.000 0.471 14 P HA 0.029 nan 4.420 nan 0.000 0.267 14 P C 0.595 177.936 177.300 0.069 0.000 1.209 14 P CA -0.106 63.024 63.100 0.050 0.000 0.763 14 P CB 0.739 32.445 31.700 0.009 0.000 0.816 15 A N 3.944 126.782 122.820 0.031 0.000 2.019 15 A HA -0.188 4.138 4.320 0.010 0.000 0.219 15 A C 1.673 179.266 177.584 0.014 0.000 1.164 15 A CA 1.340 53.391 52.037 0.023 0.000 0.644 15 A CB -0.666 18.337 19.000 0.005 0.000 0.805 15 A HN 0.596 nan 8.150 nan 0.000 0.449 16 E N -0.893 119.312 120.200 0.008 0.000 2.481 16 E HA -0.037 4.319 4.350 0.010 0.000 0.195 16 E C -0.139 176.474 176.600 0.022 0.000 1.047 16 E CA 0.110 56.514 56.400 0.007 0.000 0.867 16 E CB 0.070 29.767 29.700 -0.004 0.000 0.858 16 E HN 0.460 nan 8.360 nan 0.000 0.513 17 N N -0.267 118.459 118.700 0.043 0.000 2.716 17 N HA 0.065 4.811 4.740 0.010 0.000 0.245 17 N C 0.549 176.111 175.510 0.086 0.000 1.495 17 N CA -0.035 53.051 53.050 0.061 0.000 0.759 17 N CB 0.672 39.207 38.487 0.080 0.000 1.261 17 N HN 0.030 nan 8.380 nan 0.000 0.515 18 G N 1.031 109.862 108.800 0.052 0.000 2.485 18 G HA2 -0.296 3.670 3.960 0.010 0.000 0.221 18 G HA3 -0.296 3.670 3.960 0.010 0.000 0.221 18 G C 1.287 176.213 174.900 0.043 0.000 1.115 18 G CA 0.749 45.870 45.100 0.035 0.000 0.751 18 G HN 0.484 nan 8.290 nan 0.000 0.567 19 K N 0.415 120.844 120.400 0.049 0.000 2.217 19 K HA 0.045 4.370 4.320 0.010 0.000 0.202 19 K C 0.779 177.454 176.600 0.124 0.000 1.051 19 K CA 0.274 56.591 56.287 0.049 0.000 0.952 19 K CB -0.124 32.386 32.500 0.017 0.000 0.736 19 K HN 0.273 nan 8.250 nan 0.000 0.453 20 S N 1.300 117.090 115.700 0.149 0.000 2.572 20 S HA 0.071 4.546 4.470 0.010 0.000 0.279 20 S C -0.172 174.529 174.600 0.168 0.000 1.341 20 S CA -0.429 57.843 58.200 0.120 0.000 1.043 20 S CB 0.733 64.058 63.200 0.207 0.000 0.887 20 S HN 0.298 nan 8.310 nan 0.000 0.516 21 N N 0.812 119.456 118.700 -0.095 0.000 2.371 21 N HA 0.472 5.218 4.740 0.010 0.000 0.291 21 N C -2.023 173.372 175.510 -0.191 0.000 1.053 21 N CA -0.490 52.421 53.050 -0.231 0.000 0.870 21 N CB 0.644 38.908 38.487 -0.372 0.000 1.503 21 N HN 0.345 nan 8.380 nan 0.000 0.485 22 F N 2.059 121.956 119.950 -0.089 0.000 2.482 22 F HA 0.455 4.988 4.527 0.010 0.000 0.331 22 F C 0.064 175.621 175.800 -0.404 0.000 1.115 22 F CA -0.921 56.989 58.000 -0.150 0.000 0.955 22 F CB 1.377 40.293 39.000 -0.140 0.000 1.136 22 F HN 0.251 nan 8.300 nan 0.000 0.452 23 L N 5.409 126.154 121.223 -0.796 0.000 2.290 23 L HA 0.397 4.743 4.340 0.010 0.000 0.284 23 L C -0.582 175.970 176.870 -0.529 0.000 1.078 23 L CA -0.033 54.052 54.840 -1.258 0.000 0.815 23 L CB 0.102 40.835 42.059 -2.210 0.000 1.162 23 L HN 0.518 nan 8.230 nan 0.000 0.435 24 N N 3.860 122.314 118.700 -0.410 0.000 2.269 24 N HA 0.387 5.133 4.740 0.010 0.000 0.304 24 N C -1.601 173.850 175.510 -0.099 0.000 1.072 24 N CA -0.482 52.428 53.050 -0.234 0.000 0.802 24 N CB 2.066 40.100 38.487 -0.754 0.000 1.348 24 N HN 0.577 nan 8.380 nan 0.000 0.484 25 c N 3.478 122.189 118.600 0.185 0.000 2.455 25 c HA 0.351 4.927 4.570 0.010 0.000 0.321 25 c C -0.998 173.250 174.090 0.264 0.000 1.102 25 c CA -0.686 55.749 56.329 0.176 0.000 1.413 25 c CB -1.316 41.235 42.510 0.068 0.000 1.952 25 c HN 0.709 nan 8.230 nan 0.000 0.428 26 Y N 5.900 126.298 120.300 0.162 0.000 2.404 26 Y HA 0.609 5.164 4.550 0.008 0.000 0.344 26 Y C -0.500 175.531 175.900 0.218 0.000 0.970 26 Y CA -0.553 57.700 58.100 0.256 0.000 1.180 26 Y CB 1.031 39.731 38.460 0.400 0.000 1.138 26 Y HN 0.506 nan 8.280 nan 0.000 0.510 27 V N 6.783 126.695 119.914 -0.003 0.000 2.311 27 V HA 0.434 4.559 4.120 0.010 0.000 0.275 27 V C -0.381 175.675 176.094 -0.064 0.000 1.022 27 V CA -0.458 61.785 62.300 -0.094 0.000 0.830 27 V CB 0.645 32.385 31.823 -0.140 0.000 1.012 27 V HN 0.823 nan 8.190 nan 0.000 0.452 28 S N 2.527 118.123 115.700 -0.174 0.000 2.536 28 S HA 0.784 5.260 4.470 0.010 0.000 0.298 28 S C 0.678 175.193 174.600 -0.142 0.000 1.083 28 S CA -0.041 58.046 58.200 -0.187 0.000 0.995 28 S CB 1.831 64.855 63.200 -0.293 0.000 1.058 28 S HN 2.060 nan 8.310 nan 0.000 0.488 29 G N 1.191 109.620 108.800 -0.617 0.000 2.221 29 G HA2 -0.204 3.762 3.960 0.010 0.000 0.265 29 G HA3 -0.204 3.762 3.960 0.010 0.000 0.265 29 G C -0.292 174.490 174.900 -0.196 0.000 1.041 29 G CA 0.545 45.381 45.100 -0.439 0.000 0.807 29 G HN 1.487 nan 8.290 nan 0.000 0.502 30 F N -1.230 118.564 119.950 -0.259 0.000 2.440 30 F HA 0.907 5.440 4.527 0.011 0.000 0.328 30 F C -0.011 175.841 175.800 0.087 0.000 1.070 30 F CA -2.019 55.884 58.000 -0.162 0.000 1.011 30 F CB 1.395 40.150 39.000 -0.408 0.000 1.226 30 F HN 0.223 nan 8.300 nan 0.000 0.491 31 H N 1.427 120.622 119.070 0.209 0.000 3.087 31 H HA 0.400 4.962 4.556 0.010 0.000 0.348 31 H C -2.987 172.523 175.328 0.302 0.000 1.092 31 H CA -1.657 54.519 56.048 0.215 0.000 1.285 31 H CB 2.684 32.532 29.762 0.144 0.000 1.875 31 H HN 0.508 nan 8.280 nan 0.000 0.512 32 P HA 0.027 nan 4.420 nan 0.000 0.277 32 P C 0.414 177.575 177.300 -0.232 0.000 1.276 32 P CA -0.106 62.674 63.100 -0.533 0.000 0.788 32 P CB 0.919 32.410 31.700 -0.347 0.000 1.114 33 S N -2.045 113.290 115.700 -0.608 0.000 2.481 33 S HA -0.075 4.401 4.470 0.010 0.000 0.231 33 S C 0.205 174.734 174.600 -0.118 0.000 0.996 33 S CA 0.247 58.072 58.200 -0.625 0.000 0.942 33 S CB -1.236 61.057 63.200 -1.512 0.000 0.768 33 S HN 0.378 nan 8.310 nan 0.000 0.520 34 D N 1.495 121.795 120.400 -0.165 0.000 2.531 34 D HA 0.477 5.123 4.640 0.010 0.000 0.239 34 D C -0.406 175.852 176.300 -0.070 0.000 1.144 34 D CA 0.797 54.717 54.000 -0.135 0.000 0.869 34 D CB 0.296 40.981 40.800 -0.192 0.000 1.160 34 D HN 0.412 nan 8.370 nan 0.000 0.484 35 I N 0.749 121.264 120.570 -0.093 0.000 2.842 35 I HA 0.207 4.383 4.170 0.010 0.000 0.296 35 I C -1.660 174.350 176.117 -0.177 0.000 1.538 35 I CA -0.668 60.550 61.300 -0.137 0.000 0.994 35 I CB 1.974 39.806 38.000 -0.279 0.000 1.372 35 I HN 0.258 nan 8.210 nan 0.000 0.478 36 E N 5.043 125.117 120.200 -0.210 0.000 2.234 36 E HA 0.724 5.080 4.350 0.010 0.000 0.266 36 E C -2.002 174.407 176.600 -0.319 0.000 0.877 36 E CA -0.598 55.664 56.400 -0.229 0.000 0.758 36 E CB 2.219 31.816 29.700 -0.173 0.000 1.170 36 E HN 0.355 nan 8.360 nan 0.000 0.415 37 V N 3.791 123.437 119.914 -0.447 0.000 2.733 37 V HA 0.451 4.577 4.120 0.010 0.000 0.306 37 V C -1.108 174.517 176.094 -0.781 0.000 1.084 37 V CA -0.824 61.080 62.300 -0.661 0.000 0.905 37 V CB 1.859 33.125 31.823 -0.929 0.000 1.010 37 V HN 0.867 nan 8.190 nan 0.000 0.424 38 D N 1.349 121.408 120.400 -0.569 0.000 2.596 38 D HA 0.548 5.194 4.640 0.010 0.000 0.262 38 D C -1.451 174.710 176.300 -0.232 0.000 1.210 38 D CA -0.734 53.064 54.000 -0.335 0.000 0.873 38 D CB 1.165 41.894 40.800 -0.119 0.000 1.408 38 D HN 0.397 nan 8.370 nan 0.000 0.441 39 W N -0.057 121.354 121.300 0.185 0.000 2.417 39 W HA 0.630 5.290 4.660 -0.001 0.000 0.317 39 W C -0.481 176.091 176.519 0.088 0.000 1.121 39 W CA -0.820 56.616 57.345 0.152 0.000 1.208 39 W CB 1.157 30.705 29.460 0.146 0.000 1.253 39 W HN 0.051 nan 8.180 nan 0.000 0.533 40 L N 2.726 124.161 121.223 0.353 0.000 2.319 40 L HA 0.644 4.990 4.340 0.010 0.000 0.267 40 L C -0.300 176.629 176.870 0.098 0.000 1.011 40 L CA -1.345 53.602 54.840 0.179 0.000 0.818 40 L CB 1.936 44.065 42.059 0.117 0.000 1.316 40 L HN 0.306 nan 8.230 nan 0.000 0.432 41 K N 1.797 122.174 120.400 -0.038 0.000 2.601 41 K HA 0.279 4.605 4.320 0.010 0.000 0.249 41 K C -0.638 175.874 176.600 -0.147 0.000 0.966 41 K CA -0.479 55.657 56.287 -0.252 0.000 0.827 41 K CB 0.873 33.129 32.500 -0.407 0.000 1.178 41 K HN 0.702 nan 8.250 nan 0.000 0.437 42 N N 2.792 121.419 118.700 -0.122 0.000 2.708 42 N HA -0.248 4.498 4.740 0.010 0.000 0.251 42 N C 0.597 176.094 175.510 -0.021 0.000 1.123 42 N CA 1.662 54.679 53.050 -0.055 0.000 0.739 42 N CB -1.100 37.352 38.487 -0.058 0.000 1.113 42 N HN 1.109 nan 8.380 nan 0.000 0.561 43 G N -0.075 108.721 108.800 -0.007 0.000 2.279 43 G HA2 -0.324 3.642 3.960 0.010 0.000 0.223 43 G HA3 -0.324 3.642 3.960 0.010 0.000 0.223 43 G C -0.224 174.683 174.900 0.011 0.000 1.015 43 G CA 0.461 45.567 45.100 0.010 0.000 0.621 43 G HN 0.786 nan 8.290 nan 0.000 0.506 44 E N 2.224 122.425 120.200 0.001 0.000 2.313 44 E HA 0.461 4.817 4.350 0.010 0.000 0.276 44 E C 0.757 177.373 176.600 0.026 0.000 1.031 44 E CA -0.564 55.841 56.400 0.008 0.000 0.857 44 E CB 0.574 30.273 29.700 -0.002 0.000 1.040 44 E HN 0.715 nan 8.360 nan 0.000 0.408 45 R N 3.066 123.588 120.500 0.037 0.000 2.698 45 R HA 0.267 4.613 4.340 0.010 0.000 0.266 45 R C -0.021 176.322 176.300 0.071 0.000 1.026 45 R CA -0.213 55.926 56.100 0.065 0.000 1.102 45 R CB 0.345 30.677 30.300 0.053 0.000 0.978 45 R HN 0.666 nan 8.270 nan 0.000 0.436 46 I N 0.902 121.543 120.570 0.118 0.000 2.646 46 I HA 0.159 4.334 4.170 0.010 0.000 0.299 46 I C -0.338 175.859 176.117 0.133 0.000 1.036 46 I CA -1.048 60.316 61.300 0.107 0.000 1.074 46 I CB 1.979 40.042 38.000 0.104 0.000 1.258 46 I HN 0.843 nan 8.210 nan 0.000 0.430 47 E N 7.966 128.222 120.200 0.092 0.000 2.180 47 E HA 0.248 4.604 4.350 0.010 0.000 0.283 47 E C -1.549 175.100 176.600 0.082 0.000 1.061 47 E CA -0.252 56.200 56.400 0.087 0.000 0.861 47 E CB 0.880 30.613 29.700 0.054 0.000 1.056 47 E HN 0.388 nan 8.360 nan 0.000 0.407 48 K N 2.614 123.077 120.400 0.107 0.000 2.444 48 K HA 0.365 4.691 4.320 0.010 0.000 0.252 48 K C -0.814 175.812 176.600 0.043 0.000 0.993 48 K CA -1.093 55.230 56.287 0.060 0.000 0.847 48 K CB 2.064 34.590 32.500 0.042 0.000 1.340 48 K HN 0.326 nan 8.250 nan 0.000 0.446 49 V N 2.100 122.012 119.914 -0.003 0.000 2.455 49 V HA 0.095 4.221 4.120 0.010 0.000 0.273 49 V C 0.390 176.395 176.094 -0.149 0.000 1.045 49 V CA -0.227 62.038 62.300 -0.059 0.000 0.976 49 V CB 0.304 32.110 31.823 -0.027 0.000 0.993 49 V HN 0.532 nan 8.190 nan 0.000 0.475 50 E N 4.747 124.813 120.200 -0.224 0.000 2.283 50 E HA 0.405 4.761 4.350 0.010 0.000 0.278 50 E C -0.755 175.484 176.600 -0.601 0.000 1.027 50 E CA -0.421 55.825 56.400 -0.257 0.000 0.843 50 E CB 0.847 30.530 29.700 -0.029 0.000 1.062 50 E HN 0.679 nan 8.360 nan 0.000 0.401 51 H N 0.598 119.452 119.070 -0.360 0.000 2.717 51 H HA 0.437 5.000 4.556 0.013 0.000 0.366 51 H C -0.945 174.128 175.328 -0.425 0.000 1.132 51 H CA -0.800 54.945 56.048 -0.506 0.000 1.180 51 H CB 2.057 31.157 29.762 -1.103 0.000 1.678 51 H HN 0.346 nan 8.280 nan 0.000 0.537 52 S N 1.978 117.673 115.700 -0.009 0.000 2.540 52 S HA 0.262 4.738 4.470 0.010 0.000 0.275 52 S C -1.178 173.569 174.600 0.246 0.000 1.123 52 S CA -0.956 57.358 58.200 0.189 0.000 0.907 52 S CB 2.188 65.531 63.200 0.238 0.000 1.081 52 S HN 0.474 nan 8.310 nan 0.000 0.476 53 D N 1.992 122.588 120.400 0.326 0.000 2.408 53 D HA 0.508 5.154 4.640 0.010 0.000 0.243 53 D C -1.054 175.425 176.300 0.298 0.000 1.075 53 D CA -0.357 53.813 54.000 0.283 0.000 0.832 53 D CB 1.862 42.822 40.800 0.267 0.000 1.162 53 D HN 0.281 nan 8.370 nan 0.000 0.515 54 L N 2.200 123.587 121.223 0.274 0.000 2.333 54 L HA 0.597 4.943 4.340 0.010 0.000 0.280 54 L C -0.357 176.688 176.870 0.292 0.000 1.004 54 L CA -0.095 54.942 54.840 0.329 0.000 0.820 54 L CB 1.416 43.680 42.059 0.342 0.000 1.247 54 L HN 0.477 nan 8.230 nan 0.000 0.416 55 S N 3.262 119.141 115.700 0.298 0.000 2.685 55 S HA 0.867 5.343 4.470 0.010 0.000 0.282 55 S C -0.860 173.809 174.600 0.114 0.000 1.159 55 S CA -0.683 57.604 58.200 0.146 0.000 0.833 55 S CB 1.659 64.881 63.200 0.037 0.000 1.151 55 S HN 0.628 nan 8.310 nan 0.000 0.485 56 F N -0.549 119.309 119.950 -0.154 0.000 2.626 56 F HA 0.891 5.423 4.527 0.009 0.000 0.311 56 F C -0.204 175.533 175.800 -0.105 0.000 1.088 56 F CA -0.633 57.154 58.000 -0.355 0.000 0.949 56 F CB 1.164 39.537 39.000 -1.045 0.000 1.322 56 F HN 0.887 nan 8.300 nan 0.000 0.461 57 S N 0.673 116.471 115.700 0.163 0.000 2.748 57 S HA 0.494 4.970 4.470 0.010 0.000 0.299 57 S C 0.532 175.103 174.600 -0.049 0.000 1.119 57 S CA -0.801 57.420 58.200 0.035 0.000 0.997 57 S CB 1.358 64.626 63.200 0.112 0.000 1.223 57 S HN 0.682 nan 8.310 nan 0.000 0.541 58 K N 0.268 120.565 120.400 -0.172 0.000 2.155 58 K HA 0.028 4.353 4.320 0.010 0.000 0.203 58 K C 0.417 176.621 176.600 -0.660 0.000 1.052 58 K CA 1.091 57.161 56.287 -0.362 0.000 0.948 58 K CB -0.628 31.741 32.500 -0.219 0.000 0.728 58 K HN 0.577 nan 8.250 nan 0.000 0.448 59 D N -0.040 120.135 120.400 -0.374 0.000 2.325 59 D HA 0.101 4.746 4.640 0.010 0.000 0.234 59 D C -0.531 175.664 176.300 -0.174 0.000 1.122 59 D CA -0.141 53.679 54.000 -0.299 0.000 0.850 59 D CB -0.388 40.345 40.800 -0.113 0.000 0.921 59 D HN 0.083 nan 8.370 nan 0.000 0.513 60 F N -0.891 119.095 119.950 0.060 0.000 3.091 60 F HA -0.289 4.244 4.527 0.009 0.000 0.288 60 F C 0.342 176.236 175.800 0.157 0.000 0.907 60 F CA -0.164 57.877 58.000 0.069 0.000 1.028 60 F CB -2.271 36.781 39.000 0.086 0.000 1.022 60 F HN -0.166 nan 8.300 nan 0.000 0.665 61 S N -0.051 115.731 115.700 0.138 0.000 2.584 61 S HA 0.647 5.123 4.470 0.010 0.000 0.273 61 S C -0.187 174.238 174.600 -0.293 0.000 1.311 61 S CA -0.371 57.811 58.200 -0.029 0.000 1.034 61 S CB 1.015 64.130 63.200 -0.142 0.000 0.939 61 S HN 0.221 nan 8.310 nan 0.000 0.513 62 F N 1.252 120.760 119.950 -0.735 0.000 2.470 62 F HA 0.549 5.082 4.527 0.010 0.000 0.329 62 F C -0.545 174.565 175.800 -1.149 0.000 1.072 62 F CA -0.664 56.833 58.000 -0.839 0.000 0.989 62 F CB 1.187 39.531 39.000 -1.094 0.000 1.193 62 F HN 0.463 nan 8.300 nan 0.000 0.481 63 Y N 2.667 122.964 120.300 -0.006 0.000 2.386 63 Y HA 0.560 5.115 4.550 0.009 0.000 0.334 63 Y C -1.162 174.950 175.900 0.353 0.000 1.002 63 Y CA -1.021 57.184 58.100 0.176 0.000 1.068 63 Y CB 1.911 40.484 38.460 0.188 0.000 1.203 63 Y HN 0.348 nan 8.280 nan 0.000 0.443 64 L N 4.940 126.494 121.223 0.552 0.000 2.376 64 L HA 0.643 4.989 4.340 0.010 0.000 0.275 64 L C -1.956 175.225 176.870 0.518 0.000 0.987 64 L CA -0.864 54.271 54.840 0.491 0.000 0.828 64 L CB 1.448 43.761 42.059 0.424 0.000 1.249 64 L HN 0.626 nan 8.230 nan 0.000 0.409 65 L N 5.879 127.408 121.223 0.511 0.000 2.255 65 L HA 0.434 4.780 4.340 0.010 0.000 0.289 65 L C -1.511 175.668 176.870 0.514 0.000 1.046 65 L CA -0.051 55.095 54.840 0.511 0.000 0.816 65 L CB 0.752 43.045 42.059 0.390 0.000 1.197 65 L HN 0.659 nan 8.230 nan 0.000 0.427 66 Y N 6.618 127.091 120.300 0.287 0.000 2.334 66 Y HA 0.583 5.136 4.550 0.004 0.000 0.336 66 Y C -1.253 174.886 175.900 0.399 0.000 0.960 66 Y CA -0.733 57.474 58.100 0.178 0.000 1.164 66 Y CB 0.751 39.164 38.460 -0.077 0.000 1.155 66 Y HN 0.601 nan 8.280 nan 0.000 0.478 67 Y N 2.062 122.392 120.300 0.050 0.000 2.597 67 Y HA 0.796 5.354 4.550 0.013 0.000 0.340 67 Y C -1.310 174.693 175.900 0.171 0.000 1.097 67 Y CA -1.153 57.047 58.100 0.166 0.000 1.037 67 Y CB 1.884 40.389 38.460 0.074 0.000 1.305 67 Y HN 0.553 nan 8.280 nan 0.000 0.463 68 T N 1.197 115.855 114.554 0.173 0.000 2.942 68 T HA 0.216 4.571 4.350 0.010 0.000 0.327 68 T C -1.639 172.918 174.700 -0.239 0.000 1.360 68 T CA -0.685 61.424 62.100 0.015 0.000 1.055 68 T CB 1.661 70.352 68.868 -0.296 0.000 1.261 68 T HN 0.891 nan 8.240 nan 0.000 0.485 69 E N 2.098 122.025 120.200 -0.455 0.000 2.392 69 E HA 0.472 4.828 4.350 0.010 0.000 0.264 69 E C -0.808 175.573 176.600 -0.365 0.000 1.024 69 E CA -0.128 55.762 56.400 -0.850 0.000 0.903 69 E CB 0.365 29.553 29.700 -0.853 0.000 0.963 69 E HN 0.414 nan 8.360 nan 0.000 0.432 70 F N -0.313 119.263 119.950 -0.622 0.000 2.686 70 F HA 0.460 4.991 4.527 0.006 0.000 0.311 70 F C -1.334 174.232 175.800 -0.390 0.000 1.128 70 F CA -1.454 56.242 58.000 -0.506 0.000 0.946 70 F CB 1.145 39.711 39.000 -0.722 0.000 1.336 70 F HN 0.089 nan 8.300 nan 0.000 0.457 71 T N 3.811 118.062 114.554 -0.504 0.000 2.977 71 T HA 0.461 4.817 4.350 0.010 0.000 0.346 71 T C -2.736 171.650 174.700 -0.523 0.000 1.140 71 T CA -0.888 60.902 62.100 -0.518 0.000 1.040 71 T CB 0.742 69.469 68.868 -0.236 0.000 1.046 71 T HN 0.500 nan 8.240 nan 0.000 0.494 72 P HA 0.382 nan 4.420 nan 0.000 0.278 72 P C -0.400 176.849 177.300 -0.085 0.000 1.238 72 P CA -0.299 62.556 63.100 -0.408 0.000 0.794 72 P CB 0.841 32.238 31.700 -0.505 0.000 0.955 73 T N 0.661 115.271 114.554 0.093 0.000 2.936 73 T HA 0.165 4.521 4.350 0.010 0.000 0.282 73 T C 1.262 176.023 174.700 0.101 0.000 1.003 73 T CA -0.552 61.593 62.100 0.075 0.000 1.005 73 T CB 1.554 70.472 68.868 0.082 0.000 1.097 73 T HN 0.397 nan 8.240 nan 0.000 0.532 74 E N 0.592 120.830 120.200 0.063 0.000 2.106 74 E HA -0.133 4.223 4.350 0.010 0.000 0.192 74 E C 2.006 178.643 176.600 0.062 0.000 0.984 74 E CA 0.928 57.362 56.400 0.056 0.000 0.806 74 E CB 0.085 29.805 29.700 0.032 0.000 0.750 74 E HN 0.575 nan 8.360 nan 0.000 0.458 75 K N 0.237 120.671 120.400 0.057 0.000 2.361 75 K HA 0.019 4.345 4.320 0.010 0.000 0.196 75 K C 0.025 176.659 176.600 0.056 0.000 1.039 75 K CA 0.327 56.642 56.287 0.046 0.000 1.001 75 K CB 0.268 32.786 32.500 0.030 0.000 0.795 75 K HN -0.170 nan 8.250 nan 0.000 0.495 76 D N 2.612 123.066 120.400 0.090 0.000 2.308 76 D HA 0.079 4.725 4.640 0.010 0.000 0.251 76 D C -1.085 175.293 176.300 0.131 0.000 1.127 76 D CA 0.038 54.083 54.000 0.075 0.000 0.876 76 D CB 1.449 42.310 40.800 0.101 0.000 1.176 76 D HN 0.219 nan 8.370 nan 0.000 0.446 77 E N 2.786 123.003 120.200 0.029 0.000 2.073 77 E HA 0.154 4.509 4.350 0.010 0.000 0.269 77 E C -0.987 175.641 176.600 0.046 0.000 0.917 77 E CA -0.592 55.867 56.400 0.098 0.000 0.757 77 E CB 0.406 30.144 29.700 0.063 0.000 1.111 77 E HN 0.329 nan 8.360 nan 0.000 0.410 78 Y N 1.861 122.308 120.300 0.245 0.000 2.310 78 Y HA 0.585 5.139 4.550 0.008 0.000 0.326 78 Y C 0.407 176.466 175.900 0.264 0.000 1.151 78 Y CA -0.304 57.937 58.100 0.236 0.000 1.195 78 Y CB 1.951 40.536 38.460 0.209 0.000 1.210 78 Y HN 0.549 nan 8.280 nan 0.000 0.483 79 A N 1.320 124.380 122.820 0.399 0.000 2.572 79 A HA 0.597 4.923 4.320 0.010 0.000 0.295 79 A C -1.689 176.130 177.584 0.392 0.000 1.072 79 A CA -0.740 51.500 52.037 0.337 0.000 0.691 79 A CB 0.987 20.110 19.000 0.205 0.000 1.291 79 A HN 0.826 nan 8.150 nan 0.000 0.404 80 c N 1.427 120.191 118.600 0.273 0.000 2.319 80 c HA 0.799 5.375 4.570 0.010 0.000 0.335 80 c C 0.280 174.362 174.090 -0.013 0.000 1.274 80 c CA -0.440 55.935 56.329 0.077 0.000 1.806 80 c CB 0.069 42.576 42.510 -0.004 0.000 2.329 80 c HN 0.877 nan 8.230 nan 0.000 0.524 81 R N 4.693 125.134 120.500 -0.098 0.000 2.387 81 R HA 0.740 5.086 4.340 0.010 0.000 0.314 81 R C -1.718 174.467 176.300 -0.192 0.000 0.958 81 R CA -0.358 55.680 56.100 -0.104 0.000 0.846 81 R CB 1.306 31.570 30.300 -0.061 0.000 1.147 81 R HN 0.650 nan 8.270 nan 0.000 0.447 82 V N 4.796 124.610 119.914 -0.166 0.000 2.487 82 V HA 0.386 4.511 4.120 0.010 0.000 0.298 82 V C -0.584 175.420 176.094 -0.150 0.000 1.028 82 V CA -0.940 61.235 62.300 -0.209 0.000 0.860 82 V CB 1.882 33.569 31.823 -0.226 0.000 0.991 82 V HN 0.786 nan 8.190 nan 0.000 0.427 83 N N 3.264 121.870 118.700 -0.155 0.000 2.372 83 N HA 0.505 5.251 4.740 0.010 0.000 0.285 83 N C -1.245 174.221 175.510 -0.074 0.000 1.008 83 N CA -0.381 52.606 53.050 -0.104 0.000 0.880 83 N CB 1.848 40.269 38.487 -0.110 0.000 1.239 83 N HN 0.842 nan 8.380 nan 0.000 0.484 84 H N 1.143 120.116 119.070 -0.161 0.000 3.046 84 H HA 0.122 4.683 4.556 0.009 0.000 0.361 84 H C 0.142 175.410 175.328 -0.100 0.000 1.235 84 H CA -0.451 55.501 56.048 -0.160 0.000 1.146 84 H CB 2.122 31.765 29.762 -0.200 0.000 1.859 84 H HN 0.208 nan 8.280 nan 0.000 0.548 85 V N 2.993 122.561 119.914 -0.577 0.000 2.568 85 V HA -0.213 3.912 4.120 0.010 0.000 0.253 85 V C 2.097 178.134 176.094 -0.095 0.000 1.072 85 V CA 2.920 65.042 62.300 -0.296 0.000 1.084 85 V CB -0.546 31.077 31.823 -0.334 0.000 0.676 85 V HN 0.907 nan 8.190 nan 0.000 0.469 86 T N -2.242 112.353 114.554 0.069 0.000 3.085 86 T HA 0.130 4.486 4.350 0.010 0.000 0.263 86 T C 0.588 175.335 174.700 0.078 0.000 1.127 86 T CA 0.293 62.474 62.100 0.136 0.000 1.103 86 T CB -0.293 68.726 68.868 0.252 0.000 0.921 86 T HN 0.346 nan 8.240 nan 0.000 0.510 87 L N 2.638 123.897 121.223 0.059 0.000 2.276 87 L HA 0.384 4.730 4.340 0.010 0.000 0.286 87 L C 1.486 178.354 176.870 -0.004 0.000 1.024 87 L CA -0.680 54.173 54.840 0.022 0.000 0.826 87 L CB 1.659 43.725 42.059 0.012 0.000 1.211 87 L HN 0.182 nan 8.230 nan 0.000 0.422 88 S N 1.510 117.208 115.700 -0.005 0.000 2.402 88 S HA -0.095 4.380 4.470 0.010 0.000 0.229 88 S C 0.665 175.254 174.600 -0.017 0.000 1.021 88 S CA 0.511 58.703 58.200 -0.012 0.000 0.974 88 S CB 0.028 63.224 63.200 -0.008 0.000 0.800 88 S HN 0.680 nan 8.310 nan 0.000 0.484 89 Q N 1.249 121.040 119.800 -0.015 0.000 2.387 89 Q HA 0.536 4.882 4.340 0.010 0.000 0.273 89 Q C -3.019 172.967 176.000 -0.024 0.000 1.089 89 Q CA -2.699 53.093 55.803 -0.018 0.000 0.824 89 Q CB 1.882 30.613 28.738 -0.012 0.000 1.367 89 Q HN 0.073 nan 8.270 nan 0.000 0.443 90 P HA -0.033 nan 4.420 nan 0.000 0.264 90 P C -1.312 175.967 177.300 -0.034 0.000 1.193 90 P CA 0.218 63.294 63.100 -0.042 0.000 0.763 90 P CB 0.394 32.067 31.700 -0.044 0.000 0.810 91 K N 4.035 124.409 120.400 -0.043 0.000 2.276 91 K HA 0.334 4.659 4.320 0.010 0.000 0.285 91 K C -0.422 176.163 176.600 -0.026 0.000 1.062 91 K CA -0.476 55.793 56.287 -0.030 0.000 0.918 91 K CB 0.214 32.693 32.500 -0.035 0.000 1.055 91 K HN 0.445 nan 8.250 nan 0.000 0.477 92 I N 4.604 125.173 120.570 -0.001 0.000 2.339 92 I HA 0.191 4.366 4.170 0.010 0.000 0.290 92 I C -0.636 175.509 176.117 0.047 0.000 0.994 92 I CA -0.980 60.333 61.300 0.021 0.000 1.191 92 I CB 1.794 39.812 38.000 0.030 0.000 1.343 92 I HN 0.187 nan 8.210 nan 0.000 0.458 93 V N 6.854 126.811 119.914 0.071 0.000 2.376 93 V HA 0.288 4.414 4.120 0.010 0.000 0.287 93 V C 0.095 176.286 176.094 0.162 0.000 1.015 93 V CA -0.968 61.394 62.300 0.103 0.000 0.834 93 V CB 1.375 33.257 31.823 0.099 0.000 1.001 93 V HN 0.642 nan 8.190 nan 0.000 0.428 94 K N 3.576 124.072 120.400 0.159 0.000 2.295 94 K HA 0.325 4.651 4.320 0.010 0.000 0.270 94 K C -0.060 176.706 176.600 0.276 0.000 1.011 94 K CA -0.285 56.124 56.287 0.204 0.000 0.953 94 K CB 0.710 33.293 32.500 0.139 0.000 0.956 94 K HN 0.528 nan 8.250 nan 0.000 0.477 95 F N 0.000 120.058 119.950 0.180 0.000 2.286 95 F HA 0.000 4.533 4.527 0.010 0.000 0.279 95 F CA 0.000 58.104 58.000 0.173 0.000 1.383 95 F CB 0.000 39.108 39.000 0.179 0.000 1.145 95 F HN 0.000 nan 8.300 nan 0.000 0.574