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 3i6g_1_E 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 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 0 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1 I N 1.048 121.603 120.570 -0.025 0.000 2.764 1 I HA 0.753 4.918 4.170 -0.009 0.000 0.294 1 I C -0.589 175.550 176.117 0.037 0.000 1.045 1 I CA 0.157 61.445 61.300 -0.019 0.000 1.340 1 I CB 1.310 39.264 38.000 -0.076 0.000 1.436 1 I HN 0.822 nan 8.210 nan 0.000 0.567 2 Q N 3.042 122.886 119.800 0.073 0.000 2.263 2 Q HA 0.570 4.904 4.340 -0.009 0.000 0.262 2 Q C -1.554 174.550 176.000 0.173 0.000 0.984 2 Q CA -0.685 55.211 55.803 0.156 0.000 0.813 2 Q CB 1.660 30.474 28.738 0.128 0.000 1.299 2 Q HN 0.750 nan 8.270 nan 0.000 0.428 3 R N 1.536 122.192 120.500 0.260 0.000 2.480 3 R HA 0.444 4.778 4.340 -0.009 0.000 0.306 3 R C -0.728 175.707 176.300 0.226 0.000 0.958 3 R CA -0.733 55.495 56.100 0.212 0.000 0.861 3 R CB 2.251 32.665 30.300 0.190 0.000 1.171 3 R HN 0.424 nan 8.270 nan 0.000 0.445 4 T N 3.674 118.315 114.554 0.144 0.000 2.910 4 T HA 0.318 4.662 4.350 -0.009 0.000 0.293 4 T C -2.166 172.548 174.700 0.023 0.000 1.015 4 T CA -1.767 60.374 62.100 0.069 0.000 1.094 4 T CB 0.724 69.640 68.868 0.081 0.000 0.968 4 T HN 0.331 nan 8.240 nan 0.000 0.521 5 P HA 0.318 nan 4.420 nan 0.000 0.279 5 P C -0.925 176.384 177.300 0.015 0.000 1.239 5 P CA -0.535 62.562 63.100 -0.003 0.000 0.789 5 P CB 0.714 32.278 31.700 -0.227 0.000 0.933 6 K N 2.437 122.869 120.400 0.053 0.000 2.118 6 K HA 0.601 4.915 4.320 -0.009 0.000 0.264 6 K C 0.003 176.621 176.600 0.030 0.000 1.000 6 K CA -0.598 55.713 56.287 0.040 0.000 0.929 6 K CB 0.776 33.305 32.500 0.049 0.000 1.021 6 K HN 0.430 nan 8.250 nan 0.000 0.463 7 I N 1.763 122.366 120.570 0.055 0.000 2.534 7 I HA 0.199 4.364 4.170 -0.009 0.000 0.288 7 I C -0.799 175.409 176.117 0.152 0.000 1.077 7 I CA -0.738 60.611 61.300 0.082 0.000 1.051 7 I CB 2.059 40.091 38.000 0.053 0.000 1.234 7 I HN 0.420 nan 8.210 nan 0.000 0.425 8 Q N 5.046 124.998 119.800 0.253 0.000 2.337 8 Q HA 0.649 4.983 4.340 -0.009 0.000 0.270 8 Q C -1.386 174.886 176.000 0.454 0.000 1.043 8 Q CA -0.862 55.149 55.803 0.345 0.000 0.794 8 Q CB 3.651 32.609 28.738 0.366 0.000 1.281 8 Q HN 0.409 nan 8.270 nan 0.000 0.446 9 V N 3.560 123.725 119.914 0.419 0.000 2.448 9 V HA 0.634 4.749 4.120 -0.009 0.000 0.295 9 V C -0.952 175.470 176.094 0.548 0.000 1.025 9 V CA -0.639 61.866 62.300 0.342 0.000 0.859 9 V CB 0.378 32.352 31.823 0.252 0.000 0.988 9 V HN 0.779 nan 8.190 nan 0.000 0.431 10 Y N 1.461 121.852 120.300 0.151 0.000 2.871 10 Y HA 0.785 5.330 4.550 -0.008 0.000 0.331 10 Y C -0.382 175.513 175.900 -0.008 0.000 1.378 10 Y CA -1.270 56.969 58.100 0.231 0.000 1.079 10 Y CB 0.962 39.545 38.460 0.204 0.000 1.441 10 Y HN 0.556 nan 8.280 nan 0.000 0.446 11 S N 0.452 116.324 115.700 0.287 0.000 2.537 11 S HA 0.475 4.939 4.470 -0.009 0.000 0.301 11 S C 0.635 175.343 174.600 0.180 0.000 1.092 11 S CA -0.545 57.731 58.200 0.126 0.000 1.048 11 S CB 2.359 65.747 63.200 0.313 0.000 1.053 11 S HN 1.036 nan 8.310 nan 0.000 0.501 12 R N 0.945 121.485 120.500 0.066 0.000 2.080 12 R HA -0.082 4.253 4.340 -0.009 0.000 0.236 12 R C 0.189 176.372 176.300 -0.195 0.000 1.137 12 R CA 1.371 57.408 56.100 -0.104 0.000 0.943 12 R CB -0.276 29.890 30.300 -0.223 0.000 0.846 12 R HN 0.798 nan 8.270 nan 0.000 0.431 13 H N -0.445 118.730 119.070 0.175 0.000 2.595 13 H HA 0.336 4.886 4.556 -0.009 0.000 0.346 13 H C -2.265 173.163 175.328 0.166 0.000 1.181 13 H CA -2.765 53.368 56.048 0.141 0.000 1.242 13 H CB 0.966 30.794 29.762 0.110 0.000 1.652 13 H HN 0.082 nan 8.280 nan 0.000 0.548 14 P HA 0.009 nan 4.420 nan 0.000 0.262 14 P C -0.431 177.002 177.300 0.222 0.000 1.182 14 P CA 0.128 63.358 63.100 0.217 0.000 0.761 14 P CB 0.249 32.039 31.700 0.149 0.000 0.795 15 A N 3.244 126.227 122.820 0.272 0.000 2.425 15 A HA 0.326 4.640 4.320 -0.009 0.000 0.242 15 A C 0.234 177.914 177.584 0.160 0.000 1.077 15 A CA 0.260 52.470 52.037 0.289 0.000 0.781 15 A CB -0.113 19.182 19.000 0.492 0.000 1.020 15 A HN 0.625 nan 8.150 nan 0.000 0.494 16 E N 1.487 121.754 120.200 0.112 0.000 2.531 16 E HA 0.090 4.435 4.350 -0.009 0.000 0.323 16 E C -1.407 175.209 176.600 0.028 0.000 0.908 16 E CA -0.723 55.712 56.400 0.059 0.000 0.792 16 E CB 0.489 30.210 29.700 0.035 0.000 1.360 16 E HN 0.702 nan 8.360 nan 0.000 0.394 17 N N 2.477 121.203 118.700 0.043 0.000 2.301 17 N HA 0.093 4.828 4.740 -0.009 0.000 0.267 17 N C 0.974 176.483 175.510 -0.002 0.000 1.304 17 N CA 2.023 55.091 53.050 0.031 0.000 0.851 17 N CB 0.999 39.513 38.487 0.044 0.000 1.070 17 N HN 0.912 nan 8.380 nan 0.000 0.483 18 G N 1.769 110.553 108.800 -0.028 0.000 2.279 18 G HA2 -0.258 3.697 3.960 -0.009 0.000 0.223 18 G HA3 -0.258 3.697 3.960 -0.009 0.000 0.223 18 G C 0.062 174.923 174.900 -0.066 0.000 1.015 18 G CA -0.260 44.817 45.100 -0.037 0.000 0.621 18 G HN 0.525 nan 8.290 nan 0.000 0.506 19 K N 1.939 122.291 120.400 -0.081 0.000 2.201 19 K HA 0.525 4.840 4.320 -0.009 0.000 0.278 19 K C 0.752 177.248 176.600 -0.172 0.000 1.027 19 K CA 0.304 56.533 56.287 -0.097 0.000 0.909 19 K CB 1.361 33.821 32.500 -0.066 0.000 1.062 19 K HN 0.466 nan 8.250 nan 0.000 0.465 20 S N 2.614 118.216 115.700 -0.163 0.000 2.549 20 S HA 0.114 4.578 4.470 -0.009 0.000 0.283 20 S C 0.070 174.540 174.600 -0.217 0.000 1.320 20 S CA -0.445 57.616 58.200 -0.231 0.000 1.058 20 S CB 0.699 63.795 63.200 -0.173 0.000 0.882 20 S HN 0.652 nan 8.310 nan 0.000 0.498 21 N N 0.547 119.042 118.700 -0.341 0.000 3.387 21 N HA 0.574 5.308 4.740 -0.009 0.000 0.322 21 N C -2.007 173.446 175.510 -0.094 0.000 1.588 21 N CA -0.920 52.062 53.050 -0.113 0.000 0.778 21 N CB 1.070 39.456 38.487 -0.169 0.000 1.883 21 N HN 0.628 nan 8.380 nan 0.000 0.628 22 F N 0.866 120.964 119.950 0.246 0.000 2.539 22 F HA 0.457 4.979 4.527 -0.008 0.000 0.318 22 F C -0.230 175.580 175.800 0.017 0.000 1.135 22 F CA -0.801 57.313 58.000 0.190 0.000 0.915 22 F CB 1.651 40.687 39.000 0.060 0.000 1.176 22 F HN 0.203 nan 8.300 nan 0.000 0.440 23 L N 4.989 126.063 121.223 -0.249 0.000 2.276 23 L HA 0.521 4.855 4.340 -0.009 0.000 0.286 23 L C -0.903 175.723 176.870 -0.407 0.000 1.061 23 L CA -0.201 54.152 54.840 -0.812 0.000 0.807 23 L CB 0.329 41.428 42.059 -1.599 0.000 1.177 23 L HN 0.450 nan 8.230 nan 0.000 0.429 24 N N 3.556 121.955 118.700 -0.501 0.000 2.361 24 N HA 0.439 5.173 4.740 -0.009 0.000 0.302 24 N C -1.423 173.863 175.510 -0.373 0.000 1.074 24 N CA -0.323 52.452 53.050 -0.457 0.000 0.850 24 N CB 1.806 39.743 38.487 -0.917 0.000 1.228 24 N HN 0.650 nan 8.380 nan 0.000 0.491 25 c N 3.586 122.144 118.600 -0.071 0.000 2.356 25 c HA 0.422 4.987 4.570 -0.009 0.000 0.324 25 c C -1.116 173.146 174.090 0.287 0.000 1.167 25 c CA -0.769 55.608 56.329 0.080 0.000 1.420 25 c CB -1.325 41.218 42.510 0.055 0.000 2.036 25 c HN 0.671 nan 8.230 nan 0.000 0.435 26 Y N 6.813 127.246 120.300 0.222 0.000 2.367 26 Y HA 0.580 5.125 4.550 -0.009 0.000 0.342 26 Y C -0.054 176.010 175.900 0.273 0.000 0.979 26 Y CA -0.557 57.723 58.100 0.299 0.000 1.161 26 Y CB 1.129 39.821 38.460 0.387 0.000 1.155 26 Y HN 0.658 nan 8.280 nan 0.000 0.503 27 V N 3.584 123.475 119.914 -0.039 0.000 2.483 27 V HA 0.938 5.053 4.120 -0.009 0.000 0.295 27 V C -0.425 175.624 176.094 -0.075 0.000 1.035 27 V CA -0.323 61.946 62.300 -0.052 0.000 0.896 27 V CB 0.930 32.754 31.823 0.002 0.000 0.986 27 V HN 0.840 nan 8.190 nan 0.000 0.447 28 S N 1.437 117.143 115.700 0.010 0.000 2.625 28 S HA 0.820 5.284 4.470 -0.009 0.000 0.271 28 S C 0.600 175.295 174.600 0.158 0.000 1.161 28 S CA -0.016 58.211 58.200 0.045 0.000 0.820 28 S CB 1.158 64.220 63.200 -0.229 0.000 1.137 28 S HN 2.646 nan 8.310 nan 0.000 0.470 29 G N 0.416 109.258 108.800 0.070 0.000 2.179 29 G HA2 -0.196 3.758 3.960 -0.009 0.000 0.257 29 G HA3 -0.196 3.758 3.960 -0.009 0.000 0.257 29 G C -0.226 174.750 174.900 0.127 0.000 1.010 29 G CA 0.773 45.916 45.100 0.072 0.000 0.736 29 G HN 1.662 nan 8.290 nan 0.000 0.513 30 F N -1.286 118.733 119.950 0.114 0.000 2.497 30 F HA 0.926 5.448 4.527 -0.008 0.000 0.331 30 F C 0.047 176.051 175.800 0.340 0.000 1.060 30 F CA -1.759 56.290 58.000 0.080 0.000 0.989 30 F CB 1.607 40.488 39.000 -0.198 0.000 1.245 30 F HN 0.211 nan 8.300 nan 0.000 0.486 31 H N 0.859 120.232 119.070 0.506 0.000 3.139 31 H HA 0.276 4.826 4.556 -0.010 0.000 0.325 31 H C -3.053 172.568 175.328 0.487 0.000 1.146 31 H CA -1.291 55.060 56.048 0.506 0.000 1.351 31 H CB 2.850 32.780 29.762 0.281 0.000 2.005 31 H HN 0.489 nan 8.280 nan 0.000 0.517 32 P HA 0.012 nan 4.420 nan 0.000 0.282 32 P C 0.708 178.102 177.300 0.155 0.000 1.286 32 P CA -0.002 63.184 63.100 0.143 0.000 0.777 32 P CB 0.770 32.527 31.700 0.096 0.000 1.184 33 S N -2.523 113.004 115.700 -0.288 0.000 2.489 33 S HA -0.065 4.400 4.470 -0.009 0.000 0.228 33 S C 0.733 175.319 174.600 -0.023 0.000 0.995 33 S CA 0.270 58.209 58.200 -0.435 0.000 0.934 33 S CB -0.920 61.515 63.200 -1.275 0.000 0.771 33 S HN 0.444 nan 8.310 nan 0.000 0.522 34 D N 1.485 121.858 120.400 -0.044 0.000 2.451 34 D HA 0.303 4.938 4.640 -0.009 0.000 0.254 34 D C -0.562 175.736 176.300 -0.004 0.000 1.204 34 D CA 0.375 54.349 54.000 -0.043 0.000 0.896 34 D CB -0.057 40.701 40.800 -0.071 0.000 1.136 34 D HN 0.476 nan 8.370 nan 0.000 0.499 35 I N 2.207 122.746 120.570 -0.052 0.000 2.841 35 I HA 0.241 4.406 4.170 -0.009 0.000 0.298 35 I C -1.211 174.828 176.117 -0.131 0.000 1.304 35 I CA -0.705 60.528 61.300 -0.112 0.000 1.019 35 I CB 1.755 39.533 38.000 -0.370 0.000 1.282 35 I HN 0.259 nan 8.210 nan 0.000 0.432 36 E N 5.763 125.873 120.200 -0.151 0.000 2.158 36 E HA 0.589 4.934 4.350 -0.009 0.000 0.271 36 E C -1.495 174.941 176.600 -0.274 0.000 0.911 36 E CA -0.742 55.558 56.400 -0.166 0.000 0.767 36 E CB 2.753 32.387 29.700 -0.110 0.000 1.120 36 E HN 0.245 nan 8.360 nan 0.000 0.405 37 V N 3.537 123.201 119.914 -0.417 0.000 2.569 37 V HA 0.270 4.385 4.120 -0.009 0.000 0.301 37 V C -0.890 174.932 176.094 -0.453 0.000 1.044 37 V CA -0.874 61.067 62.300 -0.598 0.000 0.874 37 V CB 1.944 33.002 31.823 -1.276 0.000 1.002 37 V HN 0.664 nan 8.190 nan 0.000 0.424 38 D N 3.734 123.978 120.400 -0.260 0.000 2.498 38 D HA 0.530 5.165 4.640 -0.009 0.000 0.247 38 D C -0.891 175.347 176.300 -0.104 0.000 1.070 38 D CA -0.461 53.451 54.000 -0.146 0.000 0.842 38 D CB 2.743 43.489 40.800 -0.090 0.000 1.361 38 D HN 0.177 nan 8.370 nan 0.000 0.484 39 L N 2.226 123.410 121.223 -0.065 0.000 2.276 39 L HA 0.395 4.729 4.340 -0.009 0.000 0.286 39 L C -0.057 176.811 176.870 -0.004 0.000 1.061 39 L CA -0.234 54.582 54.840 -0.040 0.000 0.807 39 L CB 0.682 42.708 42.059 -0.056 0.000 1.177 39 L HN 0.197 nan 8.230 nan 0.000 0.429 40 L N 3.611 124.848 121.223 0.023 0.000 2.331 40 L HA 0.582 4.917 4.340 -0.009 0.000 0.275 40 L C 0.004 176.907 176.870 0.054 0.000 1.022 40 L CA -0.774 54.081 54.840 0.026 0.000 0.812 40 L CB 1.687 43.751 42.059 0.009 0.000 1.257 40 L HN 0.518 nan 8.230 nan 0.000 0.435 41 K N 2.780 123.177 120.400 -0.007 0.000 2.450 41 K HA 0.266 4.580 4.320 -0.009 0.000 0.257 41 K C -0.396 176.114 176.600 -0.149 0.000 0.953 41 K CA -0.524 55.674 56.287 -0.149 0.000 0.844 41 K CB 0.783 33.254 32.500 -0.048 0.000 1.103 41 K HN 0.644 nan 8.250 nan 0.000 0.429 42 N N 3.170 121.747 118.700 -0.205 0.000 2.710 42 N HA -0.247 4.488 4.740 -0.009 0.000 0.249 42 N C 0.575 176.048 175.510 -0.062 0.000 1.059 42 N CA 1.559 54.539 53.050 -0.118 0.000 0.720 42 N CB -1.050 37.374 38.487 -0.104 0.000 0.983 42 N HN 1.120 nan 8.380 nan 0.000 0.544 43 G N -0.606 108.165 108.800 -0.048 0.000 2.284 43 G HA2 -0.337 3.617 3.960 -0.009 0.000 0.230 43 G HA3 -0.337 3.617 3.960 -0.009 0.000 0.230 43 G C -0.179 174.708 174.900 -0.021 0.000 1.021 43 G CA 0.516 45.601 45.100 -0.026 0.000 0.619 43 G HN 0.601 nan 8.290 nan 0.000 0.510 44 E N 1.467 121.652 120.200 -0.024 0.000 2.249 44 E HA 0.485 4.829 4.350 -0.009 0.000 0.280 44 E C 0.913 177.508 176.600 -0.008 0.000 1.016 44 E CA -0.915 55.476 56.400 -0.015 0.000 0.830 44 E CB 0.455 30.147 29.700 -0.013 0.000 1.081 44 E HN 0.582 nan 8.360 nan 0.000 0.395 45 R N 4.042 124.537 120.500 -0.008 0.000 2.442 45 R HA 0.237 4.571 4.340 -0.009 0.000 0.291 45 R C -0.067 176.235 176.300 0.003 0.000 1.069 45 R CA -0.285 55.811 56.100 -0.006 0.000 1.022 45 R CB 0.156 30.447 30.300 -0.015 0.000 0.976 45 R HN 0.374 nan 8.270 nan 0.000 0.443 46 I N 2.777 123.353 120.570 0.010 0.000 2.575 46 I HA -0.025 4.139 4.170 -0.009 0.000 0.285 46 I C 1.387 177.507 176.117 0.005 0.000 1.085 46 I CA -0.015 61.295 61.300 0.017 0.000 1.403 46 I CB 1.084 39.100 38.000 0.025 0.000 1.409 46 I HN 0.786 nan 8.210 nan 0.000 0.557 47 E N 3.529 123.733 120.200 0.006 0.000 2.011 47 E HA -0.064 4.280 4.350 -0.009 0.000 0.191 47 E C 0.275 176.873 176.600 -0.003 0.000 0.979 47 E CA 0.979 57.380 56.400 0.002 0.000 0.822 47 E CB 0.172 29.873 29.700 0.002 0.000 0.782 47 E HN 0.286 nan 8.360 nan 0.000 0.459 48 K N 1.626 122.021 120.400 -0.009 0.000 2.187 48 K HA 0.223 4.538 4.320 -0.009 0.000 0.242 48 K C -1.166 175.408 176.600 -0.043 0.000 1.179 48 K CA -0.116 56.157 56.287 -0.022 0.000 1.097 48 K CB 0.482 32.971 32.500 -0.019 0.000 1.634 48 K HN -0.091 nan 8.250 nan 0.000 0.335 49 V N 2.686 122.576 119.914 -0.041 0.000 2.398 49 V HA 0.269 4.383 4.120 -0.009 0.000 0.286 49 V C 0.377 176.390 176.094 -0.135 0.000 1.026 49 V CA -0.841 61.419 62.300 -0.068 0.000 0.868 49 V CB 1.482 33.316 31.823 0.019 0.000 0.982 49 V HN 0.529 nan 8.190 nan 0.000 0.443 50 E N 4.280 124.252 120.200 -0.380 0.000 2.250 50 E HA 0.572 4.917 4.350 -0.009 0.000 0.265 50 E C -0.814 175.418 176.600 -0.613 0.000 1.033 50 E CA -0.692 55.375 56.400 -0.556 0.000 0.888 50 E CB 1.694 30.982 29.700 -0.687 0.000 1.151 50 E HN 0.905 nan 8.360 nan 0.000 0.412 51 H N -1.820 117.016 119.070 -0.391 0.000 2.928 51 H HA 0.381 4.932 4.556 -0.009 0.000 0.371 51 H C -0.592 174.708 175.328 -0.045 0.000 1.186 51 H CA -1.020 54.809 56.048 -0.365 0.000 1.134 51 H CB 1.316 30.454 29.762 -1.040 0.000 1.824 51 H HN 0.567 nan 8.280 nan 0.000 0.554 52 S N 1.282 117.128 115.700 0.243 0.000 2.617 52 S HA 0.030 4.495 4.470 -0.009 0.000 0.255 52 S C -0.083 174.631 174.600 0.189 0.000 1.318 52 S CA -0.665 57.644 58.200 0.182 0.000 0.978 52 S CB 0.473 63.761 63.200 0.146 0.000 0.961 52 S HN 0.639 nan 8.310 nan 0.000 0.582 53 D N 0.854 121.316 120.400 0.104 0.000 2.308 53 D HA 0.219 4.853 4.640 -0.009 0.000 0.251 53 D C -0.025 176.290 176.300 0.026 0.000 1.127 53 D CA -0.375 53.672 54.000 0.078 0.000 0.876 53 D CB 0.934 41.758 40.800 0.040 0.000 1.176 53 D HN 0.458 nan 8.370 nan 0.000 0.446 54 L N 2.351 123.589 121.223 0.024 0.000 2.601 54 L HA -0.005 4.330 4.340 -0.009 0.000 0.277 54 L C 0.232 177.085 176.870 -0.028 0.000 1.219 54 L CA 1.094 55.929 54.840 -0.008 0.000 0.915 54 L CB 0.218 42.276 42.059 -0.002 0.000 1.160 54 L HN 0.274 nan 8.230 nan 0.000 0.494 55 S N 3.749 119.325 115.700 -0.206 0.000 2.806 55 S HA 0.885 5.349 4.470 -0.009 0.000 0.306 55 S C -1.115 173.295 174.600 -0.316 0.000 1.167 55 S CA -0.456 57.549 58.200 -0.325 0.000 0.847 55 S CB 0.934 63.828 63.200 -0.510 0.000 1.216 55 S HN 0.530 nan 8.310 nan 0.000 0.532 56 F N -0.636 119.160 119.950 -0.257 0.000 2.645 56 F HA 0.828 5.350 4.527 -0.009 0.000 0.310 56 F C -0.175 175.654 175.800 0.049 0.000 1.102 56 F CA -0.918 56.975 58.000 -0.177 0.000 0.952 56 F CB 0.869 39.653 39.000 -0.360 0.000 1.326 56 F HN 0.397 nan 8.300 nan 0.000 0.456 57 S N 0.459 116.323 115.700 0.274 0.000 2.671 57 S HA 0.259 4.724 4.470 -0.009 0.000 0.272 57 S C 1.093 175.675 174.600 -0.030 0.000 1.174 57 S CA -0.610 57.661 58.200 0.119 0.000 1.004 57 S CB 1.172 64.420 63.200 0.080 0.000 1.077 57 S HN 0.834 nan 8.310 nan 0.000 0.553 58 K N 0.972 121.293 120.400 -0.131 0.000 2.147 58 K HA -0.164 4.151 4.320 -0.009 0.000 0.205 58 K C 0.913 177.254 176.600 -0.432 0.000 1.049 58 K CA 1.783 57.900 56.287 -0.283 0.000 0.936 58 K CB -0.291 32.094 32.500 -0.191 0.000 0.722 58 K HN 0.666 nan 8.250 nan 0.000 0.446 59 D N -1.626 118.638 120.400 -0.228 0.000 2.336 59 D HA -0.140 4.495 4.640 -0.009 0.000 0.229 59 D C -0.162 176.120 176.300 -0.029 0.000 1.061 59 D CA 0.193 54.107 54.000 -0.144 0.000 0.875 59 D CB -0.509 40.274 40.800 -0.029 0.000 0.904 59 D HN 0.523 nan 8.370 nan 0.000 0.525 60 W N 0.040 121.307 121.300 -0.054 0.000 1.440 60 W HA -0.286 4.371 4.660 -0.005 0.000 0.242 60 W C 0.461 176.758 176.519 -0.369 0.000 0.991 60 W CA 0.485 57.681 57.345 -0.248 0.000 0.407 60 W CB -2.303 26.969 29.460 -0.314 0.000 1.999 60 W HN 0.191 nan 8.180 nan 0.000 1.219 61 S N 0.816 116.505 115.700 -0.018 0.000 2.576 61 S HA 0.584 5.049 4.470 -0.009 0.000 0.276 61 S C -0.207 174.244 174.600 -0.249 0.000 1.339 61 S CA -0.519 57.626 58.200 -0.091 0.000 1.039 61 S CB 0.800 64.010 63.200 0.018 0.000 0.902 61 S HN 0.072 nan 8.310 nan 0.000 0.516 62 F N 1.440 121.199 119.950 -0.318 0.000 2.378 62 F HA 0.594 5.116 4.527 -0.008 0.000 0.325 62 F C 0.180 175.645 175.800 -0.560 0.000 1.097 62 F CA -0.666 57.011 58.000 -0.539 0.000 1.079 62 F CB 0.897 39.348 39.000 -0.914 0.000 1.240 62 F HN 0.764 nan 8.300 nan 0.000 0.519 63 Y N -0.497 119.770 120.300 -0.056 0.000 2.544 63 Y HA 0.840 5.385 4.550 -0.008 0.000 0.342 63 Y C -2.035 173.998 175.900 0.222 0.000 1.062 63 Y CA -1.782 56.348 58.100 0.051 0.000 1.023 63 Y CB 1.247 39.740 38.460 0.055 0.000 1.308 63 Y HN 0.490 nan 8.280 nan 0.000 0.457 64 L N 3.473 124.961 121.223 0.442 0.000 2.472 64 L HA 0.481 4.815 4.340 -0.009 0.000 0.260 64 L C -1.745 175.406 176.870 0.468 0.000 0.963 64 L CA -1.073 53.983 54.840 0.361 0.000 0.829 64 L CB 2.615 44.842 42.059 0.280 0.000 1.348 64 L HN 0.745 nan 8.230 nan 0.000 0.408 65 L N 2.656 124.112 121.223 0.389 0.000 2.280 65 L HA 0.506 4.841 4.340 -0.009 0.000 0.287 65 L C -1.264 175.782 176.870 0.292 0.000 1.023 65 L CA 0.062 55.150 54.840 0.412 0.000 0.819 65 L CB 0.697 42.925 42.059 0.283 0.000 1.212 65 L HN 0.256 nan 8.230 nan 0.000 0.420 66 Y N 5.572 126.053 120.300 0.302 0.000 2.334 66 Y HA 0.601 5.146 4.550 -0.009 0.000 0.328 66 Y C -0.487 175.559 175.900 0.243 0.000 1.130 66 Y CA 0.040 58.282 58.100 0.236 0.000 1.163 66 Y CB 1.322 39.841 38.460 0.098 0.000 1.207 66 Y HN 0.604 nan 8.280 nan 0.000 0.471 67 Y N -0.954 119.415 120.300 0.116 0.000 2.624 67 Y HA 0.724 5.270 4.550 -0.008 0.000 0.334 67 Y C -1.094 174.860 175.900 0.091 0.000 1.155 67 Y CA -1.399 56.726 58.100 0.042 0.000 1.046 67 Y CB 1.600 40.060 38.460 0.001 0.000 1.316 67 Y HN 0.529 nan 8.280 nan 0.000 0.457 68 T N 0.799 115.461 114.554 0.180 0.000 2.932 68 T HA 0.309 4.653 4.350 -0.009 0.000 0.318 68 T C -1.753 173.008 174.700 0.101 0.000 1.265 68 T CA -0.618 61.537 62.100 0.092 0.000 1.036 68 T CB 1.717 70.554 68.868 -0.051 0.000 1.209 68 T HN 0.930 nan 8.240 nan 0.000 0.484 69 E N 2.515 122.669 120.200 -0.077 0.000 2.338 69 E HA 0.572 4.917 4.350 -0.009 0.000 0.272 69 E C -0.815 175.732 176.600 -0.089 0.000 1.029 69 E CA -0.488 55.630 56.400 -0.471 0.000 0.872 69 E CB 0.422 29.777 29.700 -0.574 0.000 1.015 69 E HN 0.453 nan 8.360 nan 0.000 0.417 70 F N 0.206 119.915 119.950 -0.402 0.000 2.741 70 F HA 0.521 5.042 4.527 -0.010 0.000 0.313 70 F C -1.611 174.053 175.800 -0.226 0.000 1.153 70 F CA -1.157 56.677 58.000 -0.277 0.000 0.931 70 F CB 1.319 40.096 39.000 -0.372 0.000 1.335 70 F HN 0.144 nan 8.300 nan 0.000 0.460 71 T N 2.949 117.201 114.554 -0.503 0.000 2.930 71 T HA 0.492 4.837 4.350 -0.009 0.000 0.313 71 T C -2.908 171.567 174.700 -0.374 0.000 1.019 71 T CA -1.091 60.700 62.100 -0.515 0.000 1.004 71 T CB 1.289 70.030 68.868 -0.211 0.000 0.987 71 T HN 0.373 nan 8.240 nan 0.000 0.456 72 P HA 0.235 nan 4.420 nan 0.000 0.267 72 P C -0.034 177.337 177.300 0.119 0.000 1.200 72 P CA -0.022 63.076 63.100 -0.004 0.000 0.772 72 P CB 0.467 32.222 31.700 0.091 0.000 0.855 73 T N -2.234 112.470 114.554 0.250 0.000 2.865 73 T HA 0.331 4.676 4.350 -0.009 0.000 0.294 73 T C 1.003 175.797 174.700 0.157 0.000 1.119 73 T CA -0.619 61.576 62.100 0.158 0.000 1.007 73 T CB 1.583 70.528 68.868 0.129 0.000 1.225 73 T HN 0.238 nan 8.240 nan 0.000 0.515 74 E N 1.175 121.432 120.200 0.095 0.000 2.068 74 E HA -0.238 4.107 4.350 -0.009 0.000 0.207 74 E C 1.545 178.189 176.600 0.073 0.000 1.032 74 E CA 2.305 58.747 56.400 0.069 0.000 0.839 74 E CB -0.101 29.625 29.700 0.044 0.000 0.758 74 E HN 0.709 nan 8.360 nan 0.000 0.457 75 K N -0.422 120.019 120.400 0.068 0.000 2.370 75 K HA 0.108 4.423 4.320 -0.009 0.000 0.194 75 K C -0.209 176.415 176.600 0.039 0.000 1.070 75 K CA 0.048 56.362 56.287 0.045 0.000 0.998 75 K CB 0.369 32.884 32.500 0.025 0.000 0.911 75 K HN 0.065 nan 8.250 nan 0.000 0.533 76 D N 4.000 124.435 120.400 0.058 0.000 2.426 76 D HA -0.018 4.617 4.640 -0.009 0.000 0.261 76 D C -0.006 176.241 176.300 -0.087 0.000 1.245 76 D CA 0.838 54.813 54.000 -0.042 0.000 0.917 76 D CB 0.582 41.382 40.800 -0.000 0.000 1.123 76 D HN 0.074 nan 8.370 nan 0.000 0.508 77 E N 2.525 122.624 120.200 -0.168 0.000 2.313 77 E HA 0.212 4.556 4.350 -0.009 0.000 0.276 77 E C -0.371 176.072 176.600 -0.261 0.000 1.031 77 E CA -0.185 56.169 56.400 -0.077 0.000 0.857 77 E CB 0.865 30.544 29.700 -0.036 0.000 1.040 77 E HN 0.372 nan 8.360 nan 0.000 0.408 78 Y N -0.089 120.363 120.300 0.252 0.000 2.499 78 Y HA 0.605 5.149 4.550 -0.009 0.000 0.347 78 Y C 0.158 176.160 175.900 0.169 0.000 0.987 78 Y CA -0.780 57.430 58.100 0.183 0.000 1.044 78 Y CB 2.354 40.906 38.460 0.154 0.000 1.245 78 Y HN 0.650 nan 8.280 nan 0.000 0.461 79 A N 0.811 123.768 122.820 0.229 0.000 2.610 79 A HA 0.670 4.984 4.320 -0.009 0.000 0.291 79 A C -1.900 175.727 177.584 0.070 0.000 1.086 79 A CA -0.741 51.385 52.037 0.148 0.000 0.677 79 A CB 1.122 20.182 19.000 0.100 0.000 1.278 79 A HN 0.824 nan 8.150 nan 0.000 0.414 80 c N 0.701 119.330 118.600 0.049 0.000 2.379 80 c HA 0.839 5.404 4.570 -0.009 0.000 0.323 80 c C 0.046 174.123 174.090 -0.020 0.000 1.262 80 c CA -0.450 55.877 56.329 -0.005 0.000 1.581 80 c CB 0.449 42.958 42.510 -0.002 0.000 2.221 80 c HN 0.881 nan 8.230 nan 0.000 0.497 81 R N 4.452 124.917 120.500 -0.058 0.000 2.387 81 R HA 0.769 5.103 4.340 -0.009 0.000 0.314 81 R C -1.692 174.543 176.300 -0.109 0.000 0.958 81 R CA -0.336 55.726 56.100 -0.063 0.000 0.846 81 R CB 1.389 31.658 30.300 -0.052 0.000 1.147 81 R HN 0.664 nan 8.270 nan 0.000 0.447 82 V N 4.482 124.339 119.914 -0.095 0.000 2.531 82 V HA 0.395 4.510 4.120 -0.009 0.000 0.301 82 V C -0.676 175.365 176.094 -0.088 0.000 1.034 82 V CA -0.961 61.261 62.300 -0.130 0.000 0.865 82 V CB 1.821 33.561 31.823 -0.138 0.000 0.995 82 V HN 0.729 nan 8.190 nan 0.000 0.424 83 N N 2.512 121.157 118.700 -0.092 0.000 2.272 83 N HA 0.567 5.301 4.740 -0.009 0.000 0.305 83 N C -1.377 174.133 175.510 0.000 0.000 1.103 83 N CA -0.406 52.619 53.050 -0.042 0.000 0.791 83 N CB 1.972 40.430 38.487 -0.049 0.000 1.356 83 N HN 0.927 nan 8.380 nan 0.000 0.486 84 H N 1.326 120.337 119.070 -0.099 0.000 3.068 84 H HA 0.136 4.687 4.556 -0.009 0.000 0.342 84 H C -0.212 175.092 175.328 -0.040 0.000 1.284 84 H CA -0.441 55.551 56.048 -0.094 0.000 1.181 84 H CB 1.553 31.242 29.762 -0.121 0.000 1.898 84 H HN 0.263 nan 8.280 nan 0.000 0.540 85 V N 3.308 122.863 119.914 -0.600 0.000 2.982 85 V HA -0.189 3.926 4.120 -0.009 0.000 0.265 85 V C 1.927 177.949 176.094 -0.121 0.000 1.122 85 V CA 2.893 65.004 62.300 -0.316 0.000 1.143 85 V CB -0.693 30.942 31.823 -0.314 0.000 0.726 85 V HN 0.863 nan 8.190 nan 0.000 0.507 86 T N -2.357 112.225 114.554 0.047 0.000 3.067 86 T HA 0.199 4.544 4.350 -0.009 0.000 0.257 86 T C 0.644 175.412 174.700 0.114 0.000 1.105 86 T CA 0.109 62.313 62.100 0.173 0.000 1.104 86 T CB -0.231 68.832 68.868 0.326 0.000 0.925 86 T HN 0.354 nan 8.240 nan 0.000 0.498 87 L N 2.792 124.073 121.223 0.097 0.000 2.275 87 L HA 0.390 4.724 4.340 -0.009 0.000 0.288 87 L C 1.595 178.479 176.870 0.024 0.000 1.046 87 L CA -0.638 54.236 54.840 0.056 0.000 0.805 87 L CB 1.522 43.612 42.059 0.051 0.000 1.193 87 L HN 0.228 nan 8.230 nan 0.000 0.426 88 S N 1.714 117.426 115.700 0.019 0.000 2.481 88 S HA -0.043 4.421 4.470 -0.009 0.000 0.231 88 S C 0.406 175.008 174.600 0.003 0.000 0.996 88 S CA 0.096 58.301 58.200 0.009 0.000 0.942 88 S CB -0.093 63.113 63.200 0.010 0.000 0.768 88 S HN 0.772 nan 8.310 nan 0.000 0.520 89 Q N -0.886 118.916 119.800 0.004 0.000 2.534 89 Q HA 0.642 4.976 4.340 -0.009 0.000 0.290 89 Q C -3.510 172.488 176.000 -0.003 0.000 0.991 89 Q CA -2.511 53.291 55.803 -0.002 0.000 0.783 89 Q CB 0.424 29.162 28.738 -0.000 0.000 1.470 89 Q HN -0.067 nan 8.270 nan 0.000 0.406 90 P HA 0.024 nan 4.420 nan 0.000 0.267 90 P C -1.297 175.996 177.300 -0.012 0.000 1.200 90 P CA -0.105 62.985 63.100 -0.018 0.000 0.772 90 P CB 0.490 32.176 31.700 -0.024 0.000 0.855 91 K N 2.967 123.357 120.400 -0.016 0.000 2.206 91 K HA 0.458 4.772 4.320 -0.009 0.000 0.264 91 K C -0.910 175.684 176.600 -0.009 0.000 0.967 91 K CA -0.544 55.739 56.287 -0.008 0.000 0.844 91 K CB 0.678 33.174 32.500 -0.006 0.000 1.099 91 K HN 0.337 nan 8.250 nan 0.000 0.441 92 I N 4.923 125.496 120.570 0.004 0.000 2.389 92 I HA 0.278 4.442 4.170 -0.009 0.000 0.288 92 I C -0.688 175.448 176.117 0.031 0.000 0.999 92 I CA -0.990 60.317 61.300 0.012 0.000 1.129 92 I CB 1.622 39.630 38.000 0.013 0.000 1.288 92 I HN 0.328 nan 8.210 nan 0.000 0.444 93 V N 6.770 126.711 119.914 0.045 0.000 2.407 93 V HA 0.324 4.439 4.120 -0.009 0.000 0.291 93 V C 0.299 176.459 176.094 0.109 0.000 1.018 93 V CA -0.960 61.384 62.300 0.074 0.000 0.842 93 V CB 1.903 33.776 31.823 0.083 0.000 0.996 93 V HN 0.645 nan 8.190 nan 0.000 0.426 94 K N 2.875 123.344 120.400 0.115 0.000 2.202 94 K HA 0.209 4.524 4.320 -0.009 0.000 0.264 94 K C -0.646 176.099 176.600 0.241 0.000 1.010 94 K CA -0.473 55.909 56.287 0.157 0.000 0.940 94 K CB 1.241 33.806 32.500 0.107 0.000 0.983 94 K HN 0.672 nan 8.250 nan 0.000 0.475 95 W N 3.863 125.222 121.300 0.099 0.000 2.358 95 W HA 0.082 4.736 4.660 -0.010 0.000 0.307 95 W C -0.686 175.906 176.519 0.121 0.000 1.203 95 W CA -0.474 56.941 57.345 0.117 0.000 1.279 95 W CB 0.375 29.913 29.460 0.130 0.000 1.264 95 W HN 0.394 nan 8.180 nan 0.000 0.474 96 D N 6.088 126.356 120.400 -0.220 0.000 2.454 96 D HA 0.178 4.812 4.640 -0.009 0.000 0.225 96 D C 1.223 177.204 176.300 -0.532 0.000 1.081 96 D CA -0.233 53.559 54.000 -0.347 0.000 0.864 96 D CB 0.807 41.542 40.800 -0.109 0.000 1.040 96 D HN 0.579 nan 8.370 nan 0.000 0.517 97 R N 2.129 122.105 120.500 -0.873 0.000 2.113 97 R HA -0.136 4.198 4.340 -0.009 0.000 0.231 97 R C 0.830 177.016 176.300 -0.191 0.000 1.129 97 R CA 1.460 57.194 56.100 -0.610 0.000 0.915 97 R CB -0.499 29.473 30.300 -0.547 0.000 0.837 97 R HN 0.435 nan 8.270 nan 0.000 0.430 98 D N 1.567 121.871 120.400 -0.161 0.000 2.982 98 D HA -0.002 4.632 4.640 -0.009 0.000 0.238 98 D C 0.308 176.579 176.300 -0.047 0.000 1.168 98 D CA 0.162 54.121 54.000 -0.068 0.000 0.947 98 D CB 0.030 40.796 40.800 -0.057 0.000 1.147 98 D HN 0.123 nan 8.370 nan 0.000 0.450 99 M N 0.000 119.582 119.600 -0.031 0.000 2.572 99 M HA 0.000 4.475 4.480 -0.009 0.000 0.227 99 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 99 M CB 0.000 32.617 32.600 0.029 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411