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 2x4o_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 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.303 55.300 0.004 0.000 0.988 0 M CB 0.000 32.611 32.600 0.018 0.000 1.302 1 I N 3.594 124.158 120.570 -0.011 0.000 2.683 1 I HA 0.027 4.197 4.170 -0.001 0.000 0.286 1 I C -0.244 175.912 176.117 0.065 0.000 1.175 1 I CA 0.794 62.082 61.300 -0.020 0.000 1.429 1 I CB 0.682 38.601 38.000 -0.135 0.000 1.371 1 I HN 0.548 nan 8.210 nan 0.000 0.569 2 Q N 7.073 126.930 119.800 0.096 0.000 2.285 2 Q HA 0.548 4.887 4.340 -0.001 0.000 0.269 2 Q C -1.218 174.895 176.000 0.187 0.000 1.030 2 Q CA -0.894 55.028 55.803 0.198 0.000 0.788 2 Q CB 2.694 31.541 28.738 0.181 0.000 1.266 2 Q HN 0.543 nan 8.270 nan 0.000 0.438 3 R N 0.968 121.624 120.500 0.261 0.000 2.599 3 R HA 0.489 4.829 4.340 -0.001 0.000 0.295 3 R C -0.775 175.607 176.300 0.137 0.000 0.963 3 R CA -0.716 55.490 56.100 0.178 0.000 0.883 3 R CB 1.915 32.306 30.300 0.151 0.000 1.171 3 R HN 0.441 nan 8.270 nan 0.000 0.450 4 T N 4.813 119.414 114.554 0.077 0.000 2.794 4 T HA 0.176 4.526 4.350 -0.001 0.000 0.296 4 T C -2.081 172.609 174.700 -0.017 0.000 0.949 4 T CA -1.243 60.859 62.100 0.004 0.000 1.101 4 T CB 0.721 69.612 68.868 0.038 0.000 0.905 4 T HN 0.323 nan 8.240 nan 0.000 0.516 5 P HA 0.141 nan 4.420 nan 0.000 0.267 5 P C -0.377 176.923 177.300 -0.001 0.000 1.205 5 P CA -0.284 62.796 63.100 -0.034 0.000 0.765 5 P CB 0.614 32.158 31.700 -0.261 0.000 0.828 6 K N 3.311 123.738 120.400 0.046 0.000 2.185 6 K HA 0.484 4.804 4.320 -0.001 0.000 0.271 6 K C 0.215 176.833 176.600 0.030 0.000 1.013 6 K CA -0.407 55.904 56.287 0.039 0.000 0.943 6 K CB 0.611 33.143 32.500 0.053 0.000 0.998 6 K HN 0.449 nan 8.250 nan 0.000 0.468 7 I N 2.023 122.624 120.570 0.051 0.000 2.533 7 I HA 0.229 4.398 4.170 -0.001 0.000 0.290 7 I C -0.714 175.489 176.117 0.144 0.000 1.056 7 I CA -0.816 60.528 61.300 0.073 0.000 1.057 7 I CB 2.010 40.034 38.000 0.040 0.000 1.240 7 I HN 0.440 nan 8.210 nan 0.000 0.423 8 Q N 4.963 124.907 119.800 0.241 0.000 2.323 8 Q HA 0.657 4.996 4.340 -0.001 0.000 0.271 8 Q C -1.459 174.810 176.000 0.448 0.000 1.048 8 Q CA -0.853 55.157 55.803 0.344 0.000 0.792 8 Q CB 3.679 32.644 28.738 0.379 0.000 1.280 8 Q HN 0.418 nan 8.270 nan 0.000 0.441 9 V N 2.953 123.117 119.914 0.417 0.000 2.555 9 V HA 0.722 4.842 4.120 -0.001 0.000 0.302 9 V C -0.981 175.419 176.094 0.510 0.000 1.038 9 V CA -0.746 61.738 62.300 0.308 0.000 0.887 9 V CB 0.708 32.671 31.823 0.234 0.000 0.991 9 V HN 0.811 nan 8.190 nan 0.000 0.434 10 Y N 1.173 121.560 120.300 0.144 0.000 2.717 10 Y HA 0.652 5.202 4.550 -0.000 0.000 0.345 10 Y C -0.493 175.420 175.900 0.021 0.000 1.187 10 Y CA -1.068 57.169 58.100 0.229 0.000 1.128 10 Y CB 0.742 39.332 38.460 0.216 0.000 1.360 10 Y HN 0.609 nan 8.280 nan 0.000 0.467 11 S N 1.556 117.421 115.700 0.276 0.000 2.578 11 S HA 0.413 4.882 4.470 -0.001 0.000 0.283 11 S C 0.802 175.542 174.600 0.234 0.000 1.195 11 S CA -0.426 57.871 58.200 0.162 0.000 1.050 11 S CB 2.098 65.495 63.200 0.329 0.000 1.012 11 S HN 1.064 nan 8.310 nan 0.000 0.511 12 R N 1.067 121.654 120.500 0.145 0.000 2.081 12 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 12 R C 0.136 176.358 176.300 -0.129 0.000 1.131 12 R CA 1.190 57.285 56.100 -0.008 0.000 0.960 12 R CB -0.185 30.053 30.300 -0.104 0.000 0.856 12 R HN 0.798 nan 8.270 nan 0.000 0.436 13 H N -0.131 119.038 119.070 0.166 0.000 2.616 13 H HA 0.322 4.878 4.556 -0.001 0.000 0.353 13 H C -2.319 173.103 175.328 0.156 0.000 1.170 13 H CA -2.654 53.472 56.048 0.129 0.000 1.212 13 H CB 1.320 31.138 29.762 0.095 0.000 1.653 13 H HN 0.043 nan 8.280 nan 0.000 0.537 14 P HA -0.037 nan 4.420 nan 0.000 0.261 14 P C -0.549 176.878 177.300 0.211 0.000 1.173 14 P CA 0.193 63.417 63.100 0.207 0.000 0.760 14 P CB 0.238 32.023 31.700 0.143 0.000 0.783 15 A N 3.829 126.804 122.820 0.258 0.000 2.440 15 A HA 0.246 4.566 4.320 -0.001 0.000 0.251 15 A C 0.157 177.826 177.584 0.143 0.000 1.089 15 A CA 0.152 52.349 52.037 0.265 0.000 0.779 15 A CB -0.049 19.244 19.000 0.489 0.000 1.022 15 A HN 0.560 nan 8.150 nan 0.000 0.492 16 E N 1.835 122.084 120.200 0.082 0.000 2.274 16 E HA 0.156 4.505 4.350 -0.001 0.000 0.269 16 E C -1.153 175.454 176.600 0.013 0.000 0.891 16 E CA -0.971 55.453 56.400 0.040 0.000 0.784 16 E CB 1.284 30.992 29.700 0.014 0.000 1.225 16 E HN 0.730 nan 8.360 nan 0.000 0.412 17 N N 0.960 119.677 118.700 0.027 0.000 2.412 17 N HA 0.040 4.780 4.740 -0.001 0.000 0.258 17 N C 0.948 176.451 175.510 -0.012 0.000 1.236 17 N CA 1.517 54.579 53.050 0.020 0.000 0.882 17 N CB 0.911 39.419 38.487 0.035 0.000 1.066 17 N HN 0.900 nan 8.380 nan 0.000 0.465 18 G N 1.207 109.989 108.800 -0.030 0.000 2.143 18 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.248 18 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.248 18 G C -0.249 174.611 174.900 -0.067 0.000 0.991 18 G CA 0.230 45.305 45.100 -0.041 0.000 0.689 18 G HN 0.575 nan 8.290 nan 0.000 0.522 19 K N 0.887 121.228 120.400 -0.098 0.000 2.426 19 K HA 0.539 4.859 4.320 -0.001 0.000 0.254 19 K C 0.598 177.087 176.600 -0.185 0.000 0.936 19 K CA -0.094 56.123 56.287 -0.115 0.000 0.801 19 K CB 1.896 34.344 32.500 -0.087 0.000 1.139 19 K HN 0.440 nan 8.250 nan 0.000 0.424 20 S N 2.583 118.178 115.700 -0.175 0.000 2.559 20 S HA 0.079 4.549 4.470 -0.001 0.000 0.282 20 S C 0.219 174.687 174.600 -0.220 0.000 1.336 20 S CA -0.119 57.949 58.200 -0.219 0.000 1.037 20 S CB 0.485 63.589 63.200 -0.160 0.000 0.853 20 S HN 0.775 nan 8.310 nan 0.000 0.523 21 N N -0.329 118.207 118.700 -0.273 0.000 3.373 21 N HA 0.440 5.180 4.740 -0.001 0.000 0.275 21 N C -2.269 173.208 175.510 -0.055 0.000 1.489 21 N CA -0.647 52.357 53.050 -0.077 0.000 0.872 21 N CB 0.737 39.092 38.487 -0.221 0.000 1.555 21 N HN 0.606 nan 8.380 nan 0.000 0.500 22 F N 0.987 121.088 119.950 0.252 0.000 2.529 22 F HA 0.498 5.024 4.527 -0.001 0.000 0.320 22 F C -0.069 175.795 175.800 0.107 0.000 1.118 22 F CA -0.744 57.393 58.000 0.227 0.000 0.915 22 F CB 1.614 40.662 39.000 0.079 0.000 1.161 22 F HN 0.253 nan 8.300 nan 0.000 0.445 23 L N 5.020 126.149 121.223 -0.157 0.000 2.276 23 L HA 0.493 4.832 4.340 -0.001 0.000 0.286 23 L C -0.854 175.793 176.870 -0.372 0.000 1.061 23 L CA -0.089 54.280 54.840 -0.785 0.000 0.807 23 L CB 0.207 41.329 42.059 -1.562 0.000 1.177 23 L HN 0.450 nan 8.230 nan 0.000 0.429 24 N N 3.640 122.050 118.700 -0.485 0.000 2.321 24 N HA 0.410 5.149 4.740 -0.001 0.000 0.299 24 N C -1.451 173.824 175.510 -0.391 0.000 1.048 24 N CA -0.327 52.451 53.050 -0.453 0.000 0.836 24 N CB 1.835 39.763 38.487 -0.931 0.000 1.269 24 N HN 0.644 nan 8.380 nan 0.000 0.486 25 c N 3.753 122.307 118.600 -0.077 0.000 2.344 25 c HA 0.431 5.001 4.570 -0.001 0.000 0.326 25 c C -1.047 173.214 174.090 0.285 0.000 1.201 25 c CA -0.755 55.617 56.329 0.072 0.000 1.410 25 c CB -1.307 41.231 42.510 0.046 0.000 2.070 25 c HN 0.665 nan 8.230 nan 0.000 0.445 26 Y N 6.670 127.112 120.300 0.236 0.000 2.353 26 Y HA 0.564 5.114 4.550 -0.001 0.000 0.340 26 Y C -0.065 176.000 175.900 0.275 0.000 0.972 26 Y CA -0.596 57.694 58.100 0.316 0.000 1.157 26 Y CB 1.242 39.955 38.460 0.421 0.000 1.157 26 Y HN 0.674 nan 8.280 nan 0.000 0.495 27 V N 3.939 123.816 119.914 -0.062 0.000 2.417 27 V HA 0.921 5.040 4.120 -0.001 0.000 0.291 27 V C -0.529 175.540 176.094 -0.042 0.000 1.024 27 V CA -0.172 62.084 62.300 -0.072 0.000 0.861 27 V CB 0.845 32.624 31.823 -0.074 0.000 0.985 27 V HN 0.832 nan 8.190 nan 0.000 0.436 28 S N 2.303 118.004 115.700 0.002 0.000 2.661 28 S HA 0.863 5.332 4.470 -0.001 0.000 0.285 28 S C 0.695 175.427 174.600 0.221 0.000 1.138 28 S CA -0.087 58.176 58.200 0.104 0.000 0.855 28 S CB 1.290 64.397 63.200 -0.155 0.000 1.136 28 S HN 2.665 nan 8.310 nan 0.000 0.484 29 G N 0.461 109.352 108.800 0.151 0.000 2.198 29 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.260 29 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.260 29 G C -0.241 174.751 174.900 0.152 0.000 1.025 29 G CA 0.701 45.868 45.100 0.111 0.000 0.769 29 G HN 1.570 nan 8.290 nan 0.000 0.507 30 F N -1.171 118.839 119.950 0.100 0.000 2.450 30 F HA 0.923 5.450 4.527 -0.001 0.000 0.328 30 F C 0.141 176.137 175.800 0.326 0.000 1.068 30 F CA -1.891 56.142 58.000 0.054 0.000 1.007 30 F CB 1.450 40.332 39.000 -0.197 0.000 1.251 30 F HN 0.215 nan 8.300 nan 0.000 0.492 31 H N 0.779 120.116 119.070 0.445 0.000 3.153 31 H HA 0.260 4.816 4.556 -0.001 0.000 0.323 31 H C -3.046 172.589 175.328 0.513 0.000 1.096 31 H CA -1.209 55.120 56.048 0.468 0.000 1.385 31 H CB 2.856 32.737 29.762 0.199 0.000 2.027 31 H HN 0.479 nan 8.280 nan 0.000 0.499 32 P HA 0.029 nan 4.420 nan 0.000 0.293 32 P C 0.710 178.144 177.300 0.224 0.000 1.298 32 P CA -0.033 63.174 63.100 0.179 0.000 0.757 32 P CB 0.800 32.564 31.700 0.107 0.000 1.262 33 S N -2.620 112.954 115.700 -0.210 0.000 2.461 33 S HA -0.059 4.410 4.470 -0.001 0.000 0.228 33 S C 0.750 175.375 174.600 0.042 0.000 1.005 33 S CA 0.287 58.266 58.200 -0.369 0.000 0.942 33 S CB -1.012 61.453 63.200 -1.225 0.000 0.776 33 S HN 0.427 nan 8.310 nan 0.000 0.514 34 D N 1.596 121.984 120.400 -0.020 0.000 2.426 34 D HA 0.246 4.886 4.640 -0.001 0.000 0.261 34 D C -0.600 175.695 176.300 -0.009 0.000 1.245 34 D CA 0.428 54.406 54.000 -0.038 0.000 0.917 34 D CB -0.196 40.556 40.800 -0.080 0.000 1.123 34 D HN 0.491 nan 8.370 nan 0.000 0.508 35 I N 2.421 122.969 120.570 -0.037 0.000 2.722 35 I HA 0.236 4.405 4.170 -0.001 0.000 0.292 35 I C -1.128 174.911 176.117 -0.130 0.000 1.267 35 I CA -0.725 60.516 61.300 -0.099 0.000 1.036 35 I CB 1.680 39.500 38.000 -0.299 0.000 1.281 35 I HN 0.204 nan 8.210 nan 0.000 0.423 36 E N 5.802 125.914 120.200 -0.147 0.000 2.156 36 E HA 0.598 4.948 4.350 -0.001 0.000 0.279 36 E C -1.414 175.022 176.600 -0.274 0.000 0.965 36 E CA -0.590 55.708 56.400 -0.169 0.000 0.789 36 E CB 2.377 32.006 29.700 -0.119 0.000 1.098 36 E HN 0.276 nan 8.360 nan 0.000 0.397 37 V N 3.724 123.383 119.914 -0.425 0.000 2.623 37 V HA 0.335 4.454 4.120 -0.001 0.000 0.304 37 V C -0.822 174.969 176.094 -0.504 0.000 1.054 37 V CA -0.870 61.054 62.300 -0.626 0.000 0.882 37 V CB 1.971 33.006 31.823 -1.313 0.000 1.002 37 V HN 0.681 nan 8.190 nan 0.000 0.424 38 D N 3.852 124.072 120.400 -0.299 0.000 2.619 38 D HA 0.587 5.226 4.640 -0.001 0.000 0.241 38 D C -0.878 175.348 176.300 -0.122 0.000 1.087 38 D CA -0.337 53.559 54.000 -0.172 0.000 0.851 38 D CB 3.015 43.750 40.800 -0.108 0.000 1.474 38 D HN 0.311 nan 8.370 nan 0.000 0.478 39 L N 2.035 123.214 121.223 -0.074 0.000 2.295 39 L HA 0.466 4.806 4.340 -0.001 0.000 0.285 39 L C -0.255 176.609 176.870 -0.010 0.000 1.035 39 L CA -0.646 54.169 54.840 -0.042 0.000 0.806 39 L CB 1.096 43.125 42.059 -0.049 0.000 1.214 39 L HN 0.122 nan 8.230 nan 0.000 0.426 40 L N 3.924 125.154 121.223 0.011 0.000 2.329 40 L HA 0.536 4.875 4.340 -0.001 0.000 0.279 40 L C -0.218 176.646 176.870 -0.009 0.000 1.014 40 L CA -0.645 54.195 54.840 -0.000 0.000 0.814 40 L CB 1.804 43.855 42.059 -0.013 0.000 1.257 40 L HN 0.536 nan 8.230 nan 0.000 0.424 41 K N 3.344 123.697 120.400 -0.078 0.000 2.425 41 K HA 0.293 4.612 4.320 -0.001 0.000 0.259 41 K C -0.380 176.086 176.600 -0.224 0.000 0.978 41 K CA -0.433 55.677 56.287 -0.295 0.000 0.883 41 K CB 0.503 32.894 32.500 -0.182 0.000 1.110 41 K HN 0.702 nan 8.250 nan 0.000 0.436 42 N N 3.481 122.030 118.700 -0.253 0.000 2.714 42 N HA -0.241 4.498 4.740 -0.001 0.000 0.253 42 N C 0.463 175.926 175.510 -0.079 0.000 1.024 42 N CA 0.625 53.595 53.050 -0.134 0.000 0.726 42 N CB -0.919 37.500 38.487 -0.113 0.000 0.908 42 N HN 1.080 nan 8.380 nan 0.000 0.542 43 G N -0.757 108.005 108.800 -0.064 0.000 2.189 43 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.267 43 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.267 43 G C -0.102 174.777 174.900 -0.034 0.000 0.975 43 G CA 0.818 45.895 45.100 -0.037 0.000 0.644 43 G HN 0.641 nan 8.290 nan 0.000 0.537 44 E N -0.181 119.995 120.200 -0.040 0.000 2.199 44 E HA 0.552 4.902 4.350 -0.001 0.000 0.269 44 E C 0.619 177.205 176.600 -0.023 0.000 0.899 44 E CA -1.121 55.261 56.400 -0.029 0.000 0.772 44 E CB 0.795 30.479 29.700 -0.026 0.000 1.155 44 E HN 0.355 nan 8.360 nan 0.000 0.408 45 R N 4.358 124.846 120.500 -0.019 0.000 2.585 45 R HA 0.068 4.408 4.340 -0.001 0.000 0.275 45 R C -0.491 175.806 176.300 -0.005 0.000 1.018 45 R CA 0.057 56.148 56.100 -0.016 0.000 1.072 45 R CB 0.304 30.593 30.300 -0.020 0.000 0.953 45 R HN 0.525 nan 8.270 nan 0.000 0.419 46 I N 4.846 125.417 120.570 0.002 0.000 2.352 46 I HA 0.015 4.185 4.170 -0.001 0.000 0.290 46 I C 1.071 177.193 176.117 0.009 0.000 1.036 46 I CA -0.100 61.208 61.300 0.014 0.000 1.336 46 I CB 1.645 39.661 38.000 0.026 0.000 1.407 46 I HN 0.783 nan 8.210 nan 0.000 0.497 47 E N 4.519 124.725 120.200 0.010 0.000 2.072 47 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 47 E C 0.309 176.914 176.600 0.007 0.000 0.985 47 E CA 1.087 57.492 56.400 0.008 0.000 0.801 47 E CB 0.101 29.805 29.700 0.007 0.000 0.750 47 E HN 0.460 nan 8.360 nan 0.000 0.452 48 K N 1.584 121.988 120.400 0.006 0.000 2.307 48 K HA 0.200 4.520 4.320 -0.001 0.000 0.240 48 K C -1.221 175.370 176.600 -0.015 0.000 1.214 48 K CA -0.157 56.130 56.287 -0.000 0.000 1.149 48 K CB 0.673 33.177 32.500 0.007 0.000 1.668 48 K HN -0.104 nan 8.250 nan 0.000 0.314 49 V N 1.663 121.562 119.914 -0.024 0.000 2.540 49 V HA 0.269 4.389 4.120 -0.001 0.000 0.302 49 V C -0.088 175.931 176.094 -0.125 0.000 1.035 49 V CA -0.905 61.361 62.300 -0.057 0.000 0.873 49 V CB 1.967 33.802 31.823 0.020 0.000 0.992 49 V HN 0.497 nan 8.190 nan 0.000 0.428 50 E N 2.049 122.019 120.200 -0.382 0.000 2.281 50 E HA 0.766 5.116 4.350 -0.001 0.000 0.257 50 E C -1.326 174.862 176.600 -0.687 0.000 0.971 50 E CA -0.805 55.262 56.400 -0.556 0.000 0.839 50 E CB 2.120 31.426 29.700 -0.657 0.000 1.238 50 E HN 0.984 nan 8.360 nan 0.000 0.412 51 H N -2.532 116.223 119.070 -0.525 0.000 3.016 51 H HA 0.462 5.017 4.556 -0.001 0.000 0.362 51 H C -0.794 174.458 175.328 -0.127 0.000 1.233 51 H CA -1.082 54.662 56.048 -0.506 0.000 1.124 51 H CB 0.736 29.844 29.762 -1.090 0.000 1.850 51 H HN 0.431 nan 8.280 nan 0.000 0.549 52 S N 0.588 116.377 115.700 0.149 0.000 2.606 52 S HA 0.098 4.568 4.470 -0.001 0.000 0.257 52 S C -0.276 174.416 174.600 0.152 0.000 1.327 52 S CA -0.624 57.667 58.200 0.151 0.000 0.984 52 S CB 0.343 63.656 63.200 0.189 0.000 0.941 52 S HN 0.690 nan 8.310 nan 0.000 0.576 53 D N 0.872 121.325 120.400 0.088 0.000 2.308 53 D HA 0.209 4.848 4.640 -0.001 0.000 0.251 53 D C 0.011 176.334 176.300 0.038 0.000 1.127 53 D CA -0.413 53.629 54.000 0.070 0.000 0.876 53 D CB 0.837 41.653 40.800 0.027 0.000 1.176 53 D HN 0.449 nan 8.370 nan 0.000 0.446 54 L N 2.364 123.609 121.223 0.036 0.000 2.667 54 L HA -0.037 4.303 4.340 -0.001 0.000 0.278 54 L C 0.214 177.051 176.870 -0.056 0.000 1.217 54 L CA 1.056 55.892 54.840 -0.006 0.000 0.935 54 L CB -0.016 42.031 42.059 -0.020 0.000 1.193 54 L HN 0.277 nan 8.230 nan 0.000 0.493 55 S N 3.915 119.473 115.700 -0.236 0.000 2.697 55 S HA 0.903 5.372 4.470 -0.001 0.000 0.289 55 S C -0.999 173.317 174.600 -0.473 0.000 1.149 55 S CA -0.518 57.407 58.200 -0.459 0.000 0.850 55 S CB 0.960 63.783 63.200 -0.628 0.000 1.151 55 S HN 0.506 nan 8.310 nan 0.000 0.491 56 F N -0.752 119.024 119.950 -0.290 0.000 2.664 56 F HA 0.843 5.370 4.527 -0.001 0.000 0.317 56 F C -0.148 175.707 175.800 0.092 0.000 1.108 56 F CA -0.944 56.967 58.000 -0.149 0.000 0.957 56 F CB 0.826 39.681 39.000 -0.243 0.000 1.365 56 F HN 0.406 nan 8.300 nan 0.000 0.475 57 S N 0.132 116.048 115.700 0.360 0.000 2.719 57 S HA 0.297 4.767 4.470 -0.001 0.000 0.285 57 S C 1.013 175.627 174.600 0.023 0.000 1.137 57 S CA -0.677 57.640 58.200 0.196 0.000 1.012 57 S CB 1.335 64.618 63.200 0.137 0.000 1.134 57 S HN 0.800 nan 8.310 nan 0.000 0.544 58 K N 0.890 121.242 120.400 -0.079 0.000 2.147 58 K HA -0.158 4.162 4.320 -0.001 0.000 0.205 58 K C 0.746 177.137 176.600 -0.348 0.000 1.049 58 K CA 1.777 57.930 56.287 -0.223 0.000 0.936 58 K CB -0.240 32.172 32.500 -0.146 0.000 0.722 58 K HN 0.637 nan 8.250 nan 0.000 0.446 59 D N -1.777 118.514 120.400 -0.183 0.000 2.319 59 D HA -0.111 4.528 4.640 -0.001 0.000 0.230 59 D C -0.207 176.082 176.300 -0.018 0.000 1.094 59 D CA 0.018 53.948 54.000 -0.117 0.000 0.856 59 D CB -0.561 40.224 40.800 -0.024 0.000 0.915 59 D HN 0.472 nan 8.370 nan 0.000 0.517 60 W N 0.241 121.485 121.300 -0.093 0.000 1.828 60 W HA -0.292 4.368 4.660 -0.000 0.000 0.253 60 W C 0.394 176.679 176.519 -0.391 0.000 1.019 60 W CA 0.532 57.699 57.345 -0.297 0.000 0.447 60 W CB -2.388 26.847 29.460 -0.376 0.000 2.033 60 W HN 0.190 nan 8.180 nan 0.000 1.268 61 S N 0.710 116.388 115.700 -0.035 0.000 2.576 61 S HA 0.555 5.025 4.470 -0.001 0.000 0.276 61 S C -0.170 174.293 174.600 -0.228 0.000 1.339 61 S CA -0.610 57.525 58.200 -0.109 0.000 1.039 61 S CB 0.759 63.964 63.200 0.007 0.000 0.902 61 S HN 0.061 nan 8.310 nan 0.000 0.516 62 F N 1.730 121.497 119.950 -0.304 0.000 2.382 62 F HA 0.533 5.060 4.527 -0.000 0.000 0.331 62 F C 0.258 175.760 175.800 -0.497 0.000 1.121 62 F CA -0.634 57.030 58.000 -0.561 0.000 1.183 62 F CB 0.661 39.031 39.000 -1.050 0.000 1.207 62 F HN 0.744 nan 8.300 nan 0.000 0.555 63 Y N -0.176 120.142 120.300 0.031 0.000 2.504 63 Y HA 0.828 5.377 4.550 -0.000 0.000 0.344 63 Y C -1.993 174.082 175.900 0.292 0.000 1.023 63 Y CA -1.786 56.408 58.100 0.157 0.000 1.020 63 Y CB 1.108 39.627 38.460 0.098 0.000 1.282 63 Y HN 0.471 nan 8.280 nan 0.000 0.454 64 L N 3.942 125.466 121.223 0.501 0.000 2.445 64 L HA 0.526 4.866 4.340 -0.001 0.000 0.262 64 L C -1.585 175.580 176.870 0.491 0.000 0.974 64 L CA -1.127 53.960 54.840 0.411 0.000 0.822 64 L CB 2.547 44.820 42.059 0.356 0.000 1.339 64 L HN 0.749 nan 8.230 nan 0.000 0.409 65 L N 2.497 123.989 121.223 0.449 0.000 2.287 65 L HA 0.495 4.834 4.340 -0.001 0.000 0.287 65 L C -1.308 175.748 176.870 0.310 0.000 1.022 65 L CA 0.118 55.244 54.840 0.477 0.000 0.814 65 L CB 0.830 43.127 42.059 0.398 0.000 1.217 65 L HN 0.280 nan 8.230 nan 0.000 0.420 66 Y N 5.504 125.971 120.300 0.277 0.000 2.342 66 Y HA 0.592 5.142 4.550 -0.001 0.000 0.334 66 Y C -0.600 175.400 175.900 0.166 0.000 1.067 66 Y CA -0.119 58.076 58.100 0.159 0.000 1.128 66 Y CB 1.403 39.895 38.460 0.054 0.000 1.200 66 Y HN 0.619 nan 8.280 nan 0.000 0.464 67 Y N -0.693 119.687 120.300 0.132 0.000 2.609 67 Y HA 0.771 5.321 4.550 -0.001 0.000 0.336 67 Y C -1.026 174.941 175.900 0.113 0.000 1.129 67 Y CA -1.201 56.941 58.100 0.071 0.000 1.040 67 Y CB 1.886 40.372 38.460 0.043 0.000 1.310 67 Y HN 0.505 nan 8.280 nan 0.000 0.460 68 T N 0.695 115.400 114.554 0.251 0.000 2.932 68 T HA 0.296 4.646 4.350 -0.001 0.000 0.318 68 T C -1.563 173.203 174.700 0.111 0.000 1.265 68 T CA -0.655 61.536 62.100 0.153 0.000 1.036 68 T CB 1.646 70.509 68.868 -0.009 0.000 1.209 68 T HN 0.833 nan 8.240 nan 0.000 0.484 69 E N 2.154 122.299 120.200 -0.092 0.000 2.360 69 E HA 0.551 4.900 4.350 -0.001 0.000 0.269 69 E C -0.596 175.953 176.600 -0.086 0.000 1.022 69 E CA -0.061 56.056 56.400 -0.473 0.000 0.887 69 E CB 0.517 29.947 29.700 -0.450 0.000 0.990 69 E HN 0.486 nan 8.360 nan 0.000 0.426 70 F N -1.026 118.686 119.950 -0.397 0.000 2.741 70 F HA 0.469 4.995 4.527 -0.001 0.000 0.311 70 F C -1.348 174.313 175.800 -0.231 0.000 1.149 70 F CA -0.991 56.843 58.000 -0.278 0.000 0.930 70 F CB 1.559 40.333 39.000 -0.376 0.000 1.312 70 F HN 0.080 nan 8.300 nan 0.000 0.450 71 T N 2.975 117.266 114.554 -0.438 0.000 2.815 71 T HA 0.435 4.785 4.350 -0.001 0.000 0.289 71 T C -2.861 171.613 174.700 -0.377 0.000 1.000 71 T CA -1.335 60.475 62.100 -0.483 0.000 0.958 71 T CB 1.367 70.117 68.868 -0.197 0.000 0.944 71 T HN 0.319 nan 8.240 nan 0.000 0.442 72 P HA 0.226 nan 4.420 nan 0.000 0.267 72 P C -0.053 177.311 177.300 0.107 0.000 1.205 72 P CA -0.195 62.895 63.100 -0.016 0.000 0.765 72 P CB 0.340 32.099 31.700 0.097 0.000 0.828 73 T N -1.586 113.106 114.554 0.229 0.000 2.932 73 T HA 0.273 4.622 4.350 -0.001 0.000 0.289 73 T C 1.001 175.801 174.700 0.167 0.000 1.039 73 T CA -0.785 61.408 62.100 0.153 0.000 1.024 73 T CB 1.632 70.577 68.868 0.128 0.000 1.090 73 T HN 0.376 nan 8.240 nan 0.000 0.496 74 E N 0.320 120.582 120.200 0.104 0.000 2.209 74 E HA -0.153 4.196 4.350 -0.001 0.000 0.196 74 E C 1.312 177.962 176.600 0.084 0.000 0.993 74 E CA 1.079 57.529 56.400 0.082 0.000 0.819 74 E CB 0.097 29.826 29.700 0.049 0.000 0.745 74 E HN 0.574 nan 8.360 nan 0.000 0.477 75 K N 0.015 120.468 120.400 0.087 0.000 2.380 75 K HA 0.071 4.391 4.320 -0.001 0.000 0.198 75 K C -0.304 176.338 176.600 0.071 0.000 1.070 75 K CA -0.235 56.091 56.287 0.066 0.000 1.040 75 K CB 0.683 33.208 32.500 0.041 0.000 0.903 75 K HN -0.008 nan 8.250 nan 0.000 0.549 76 D N 2.522 122.991 120.400 0.115 0.000 2.389 76 D HA 0.070 4.709 4.640 -0.001 0.000 0.247 76 D C -0.318 176.032 176.300 0.082 0.000 1.128 76 D CA 0.614 54.653 54.000 0.063 0.000 0.884 76 D CB 0.942 41.823 40.800 0.135 0.000 1.194 76 D HN 0.027 nan 8.370 nan 0.000 0.441 77 E N 1.483 121.622 120.200 -0.101 0.000 2.183 77 E HA 0.339 4.689 4.350 -0.001 0.000 0.271 77 E C -0.859 175.613 176.600 -0.212 0.000 0.919 77 E CA -0.690 55.708 56.400 -0.003 0.000 0.781 77 E CB 1.446 31.155 29.700 0.015 0.000 1.140 77 E HN 0.344 nan 8.360 nan 0.000 0.402 78 Y N 0.498 120.945 120.300 0.245 0.000 2.485 78 Y HA 0.678 5.228 4.550 -0.001 0.000 0.345 78 Y C 0.097 176.083 175.900 0.143 0.000 0.998 78 Y CA -0.752 57.433 58.100 0.141 0.000 1.059 78 Y CB 2.198 40.675 38.460 0.028 0.000 1.234 78 Y HN 0.572 nan 8.280 nan 0.000 0.461 79 A N 0.743 123.677 122.820 0.191 0.000 2.569 79 A HA 0.723 5.043 4.320 -0.001 0.000 0.290 79 A C -1.802 175.820 177.584 0.063 0.000 1.136 79 A CA -0.744 51.370 52.037 0.130 0.000 0.710 79 A CB 1.293 20.340 19.000 0.079 0.000 1.303 79 A HN 0.832 nan 8.150 nan 0.000 0.413 80 c N 0.792 119.417 118.600 0.043 0.000 2.340 80 c HA 0.789 5.359 4.570 -0.001 0.000 0.323 80 c C 0.018 174.091 174.090 -0.028 0.000 1.260 80 c CA -0.506 55.817 56.329 -0.010 0.000 1.464 80 c CB 0.139 42.646 42.510 -0.005 0.000 2.156 80 c HN 0.877 nan 8.230 nan 0.000 0.476 81 R N 4.862 125.324 120.500 -0.064 0.000 2.295 81 R HA 0.748 5.088 4.340 -0.001 0.000 0.324 81 R C -1.630 174.600 176.300 -0.117 0.000 0.968 81 R CA -0.277 55.781 56.100 -0.070 0.000 0.837 81 R CB 1.108 31.372 30.300 -0.061 0.000 1.133 81 R HN 0.646 nan 8.270 nan 0.000 0.450 82 V N 4.541 124.393 119.914 -0.103 0.000 2.531 82 V HA 0.342 4.461 4.120 -0.001 0.000 0.301 82 V C -0.724 175.313 176.094 -0.094 0.000 1.034 82 V CA -0.965 61.252 62.300 -0.137 0.000 0.865 82 V CB 1.762 33.501 31.823 -0.141 0.000 0.995 82 V HN 0.749 nan 8.190 nan 0.000 0.424 83 N N 2.655 121.296 118.700 -0.099 0.000 2.314 83 N HA 0.556 5.295 4.740 -0.001 0.000 0.304 83 N C -1.188 174.318 175.510 -0.005 0.000 1.073 83 N CA -0.392 52.629 53.050 -0.048 0.000 0.822 83 N CB 1.473 39.927 38.487 -0.056 0.000 1.280 83 N HN 0.888 nan 8.380 nan 0.000 0.489 84 H N 1.761 120.777 119.070 -0.089 0.000 3.042 84 H HA 0.183 4.738 4.556 -0.001 0.000 0.346 84 H C -0.090 175.225 175.328 -0.021 0.000 1.294 84 H CA -0.509 55.498 56.048 -0.069 0.000 1.141 84 H CB 1.597 31.311 29.762 -0.079 0.000 1.872 84 H HN 0.285 nan 8.280 nan 0.000 0.541 85 V N 2.722 122.369 119.914 -0.445 0.000 2.594 85 V HA -0.195 3.925 4.120 -0.001 0.000 0.253 85 V C 2.092 178.196 176.094 0.018 0.000 1.069 85 V CA 2.971 65.157 62.300 -0.190 0.000 1.082 85 V CB -0.607 31.081 31.823 -0.226 0.000 0.680 85 V HN 0.901 nan 8.190 nan 0.000 0.469 86 T N -1.834 112.868 114.554 0.247 0.000 3.118 86 T HA 0.131 4.481 4.350 -0.001 0.000 0.260 86 T C 0.596 175.383 174.700 0.145 0.000 1.139 86 T CA 0.276 62.518 62.100 0.237 0.000 1.085 86 T CB -0.458 68.597 68.868 0.311 0.000 0.934 86 T HN 0.374 nan 8.240 nan 0.000 0.518 87 L N 2.341 123.641 121.223 0.127 0.000 2.295 87 L HA 0.391 4.731 4.340 -0.001 0.000 0.285 87 L C 1.675 178.568 176.870 0.038 0.000 1.035 87 L CA -0.692 54.190 54.840 0.069 0.000 0.806 87 L CB 1.658 43.752 42.059 0.057 0.000 1.214 87 L HN 0.183 nan 8.230 nan 0.000 0.426 88 S N 1.615 117.332 115.700 0.028 0.000 2.402 88 S HA -0.102 4.368 4.470 -0.001 0.000 0.229 88 S C 0.508 175.113 174.600 0.008 0.000 1.021 88 S CA 0.376 58.586 58.200 0.016 0.000 0.974 88 S CB -0.119 63.090 63.200 0.015 0.000 0.800 88 S HN 0.756 nan 8.310 nan 0.000 0.484 89 Q N 0.440 120.245 119.800 0.008 0.000 2.456 89 Q HA 0.624 4.964 4.340 -0.001 0.000 0.283 89 Q C -3.508 172.491 176.000 -0.001 0.000 1.084 89 Q CA -2.589 53.215 55.803 0.001 0.000 0.801 89 Q CB 1.171 29.909 28.738 0.000 0.000 1.434 89 Q HN -0.018 nan 8.270 nan 0.000 0.419 90 P HA 0.086 nan 4.420 nan 0.000 0.268 90 P C -1.208 176.084 177.300 -0.014 0.000 1.205 90 P CA -0.068 63.021 63.100 -0.018 0.000 0.771 90 P CB 0.549 32.232 31.700 -0.028 0.000 0.858 91 K N 3.190 123.579 120.400 -0.018 0.000 2.159 91 K HA 0.405 4.725 4.320 -0.001 0.000 0.266 91 K C -0.688 175.904 176.600 -0.013 0.000 0.975 91 K CA -0.563 55.718 56.287 -0.010 0.000 0.865 91 K CB 0.598 33.094 32.500 -0.006 0.000 1.087 91 K HN 0.374 nan 8.250 nan 0.000 0.446 92 I N 4.989 125.559 120.570 -0.000 0.000 2.362 92 I HA 0.250 4.419 4.170 -0.001 0.000 0.289 92 I C -0.471 175.662 176.117 0.026 0.000 0.994 92 I CA -0.935 60.370 61.300 0.007 0.000 1.158 92 I CB 1.497 39.502 38.000 0.009 0.000 1.315 92 I HN 0.281 nan 8.210 nan 0.000 0.451 93 V N 6.579 126.518 119.914 0.041 0.000 2.409 93 V HA 0.336 4.456 4.120 -0.001 0.000 0.291 93 V C 0.313 176.470 176.094 0.104 0.000 1.020 93 V CA -1.052 61.290 62.300 0.070 0.000 0.848 93 V CB 1.705 33.578 31.823 0.082 0.000 0.990 93 V HN 0.629 nan 8.190 nan 0.000 0.430 94 K N 2.883 123.350 120.400 0.111 0.000 2.295 94 K HA 0.153 4.473 4.320 -0.001 0.000 0.270 94 K C -0.459 176.286 176.600 0.241 0.000 1.011 94 K CA -0.459 55.921 56.287 0.155 0.000 0.953 94 K CB 1.067 33.632 32.500 0.108 0.000 0.956 94 K HN 0.697 nan 8.250 nan 0.000 0.477 95 W N 4.572 125.930 121.300 0.097 0.000 2.446 95 W HA -0.028 4.631 4.660 -0.001 0.000 0.316 95 W C -0.264 176.326 176.519 0.119 0.000 1.376 95 W CA -0.175 57.239 57.345 0.115 0.000 1.300 95 W CB 0.119 29.659 29.460 0.133 0.000 1.351 95 W HN 0.427 nan 8.180 nan 0.000 0.530 96 D N 6.336 126.647 120.400 -0.149 0.000 2.456 96 D HA 0.043 4.682 4.640 -0.001 0.000 0.219 96 D C 1.428 177.340 176.300 -0.647 0.000 1.126 96 D CA -0.311 53.500 54.000 -0.314 0.000 0.890 96 D CB 0.580 41.318 40.800 -0.103 0.000 1.025 96 D HN 0.630 nan 8.370 nan 0.000 0.511 97 R N 2.308 122.141 120.500 -1.112 0.000 2.285 97 R HA -0.011 4.329 4.340 -0.001 0.000 0.213 97 R C 0.613 176.667 176.300 -0.411 0.000 1.068 97 R CA 0.484 55.851 56.100 -1.222 0.000 1.004 97 R CB 0.086 29.445 30.300 -1.568 0.000 0.873 97 R HN 0.137 nan 8.270 nan 0.000 0.467 98 D N 0.220 120.449 120.400 -0.285 0.000 2.063 98 D HA 0.188 4.827 4.640 -0.001 0.000 0.289 98 D C 0.807 177.065 176.300 -0.069 0.000 1.111 98 D CA 0.657 54.580 54.000 -0.128 0.000 1.023 98 D CB 0.069 40.811 40.800 -0.098 0.000 1.152 98 D HN 0.107 nan 8.370 nan 0.000 0.465 99 M N 0.000 119.575 119.600 -0.041 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 99 M CB 0.000 32.603 32.600 0.005 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411