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 1lp9_1_I 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 0.000 176.295 176.300 -0.008 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 0 M CB 0.000 32.605 32.600 0.008 0.000 1.302 1 I N 2.746 123.299 120.570 -0.027 0.000 2.365 1 I HA 0.337 4.507 4.170 -0.001 0.000 0.291 1 I C 0.080 176.227 176.117 0.051 0.000 1.004 1 I CA -0.213 61.073 61.300 -0.024 0.000 1.311 1 I CB 1.336 39.267 38.000 -0.115 0.000 1.401 1 I HN 0.558 nan 8.210 nan 0.000 0.491 2 Q N 6.657 126.509 119.800 0.088 0.000 2.337 2 Q HA 0.563 4.903 4.340 -0.001 0.000 0.270 2 Q C -1.178 174.932 176.000 0.182 0.000 1.043 2 Q CA -0.862 55.044 55.803 0.172 0.000 0.794 2 Q CB 2.753 31.575 28.738 0.140 0.000 1.281 2 Q HN 0.535 nan 8.270 nan 0.000 0.446 3 R N 1.087 121.748 120.500 0.269 0.000 2.532 3 R HA 0.382 4.721 4.340 -0.001 0.000 0.297 3 R C -0.662 175.756 176.300 0.197 0.000 0.984 3 R CA -0.599 55.624 56.100 0.206 0.000 0.884 3 R CB 2.286 32.698 30.300 0.187 0.000 1.182 3 R HN 0.408 nan 8.270 nan 0.000 0.442 4 T N 3.852 118.479 114.554 0.121 0.000 2.913 4 T HA 0.276 4.626 4.350 -0.001 0.000 0.297 4 T C -2.121 172.571 174.700 -0.012 0.000 1.029 4 T CA -1.606 60.512 62.100 0.030 0.000 1.104 4 T CB 0.715 69.621 68.868 0.064 0.000 0.964 4 T HN 0.328 nan 8.240 nan 0.000 0.532 5 P HA 0.245 nan 4.420 nan 0.000 0.275 5 P C -0.904 176.403 177.300 0.010 0.000 1.227 5 P CA -0.383 62.695 63.100 -0.038 0.000 0.781 5 P CB 0.663 32.191 31.700 -0.287 0.000 0.906 6 K N 2.639 123.080 120.400 0.067 0.000 2.174 6 K HA 0.518 4.837 4.320 -0.001 0.000 0.275 6 K C 0.007 176.644 176.600 0.061 0.000 1.015 6 K CA -0.473 55.853 56.287 0.065 0.000 0.933 6 K CB 0.641 33.192 32.500 0.086 0.000 1.025 6 K HN 0.443 nan 8.250 nan 0.000 0.463 7 I N 2.467 123.080 120.570 0.072 0.000 2.466 7 I HA 0.196 4.365 4.170 -0.001 0.000 0.289 7 I C -0.722 175.488 176.117 0.155 0.000 1.026 7 I CA -0.640 60.713 61.300 0.089 0.000 1.078 7 I CB 1.907 39.933 38.000 0.043 0.000 1.249 7 I HN 0.411 nan 8.210 nan 0.000 0.429 8 Q N 5.062 125.011 119.800 0.249 0.000 2.321 8 Q HA 0.580 4.920 4.340 -0.001 0.000 0.270 8 Q C -1.358 174.910 176.000 0.446 0.000 1.032 8 Q CA -0.662 55.342 55.803 0.335 0.000 0.784 8 Q CB 3.710 32.663 28.738 0.359 0.000 1.264 8 Q HN 0.489 nan 8.270 nan 0.000 0.448 9 V N 4.868 125.022 119.914 0.400 0.000 2.495 9 V HA 0.790 4.909 4.120 -0.001 0.000 0.298 9 V C -1.804 174.585 176.094 0.492 0.000 1.031 9 V CA -0.219 62.259 62.300 0.298 0.000 0.871 9 V CB 0.918 32.860 31.823 0.199 0.000 0.988 9 V HN 0.766 nan 8.190 nan 0.000 0.432 10 Y N 2.301 122.673 120.300 0.120 0.000 2.741 10 Y HA 0.754 5.304 4.550 -0.001 0.000 0.339 10 Y C -0.580 175.298 175.900 -0.036 0.000 1.226 10 Y CA -0.705 57.526 58.100 0.217 0.000 1.072 10 Y CB 0.646 39.224 38.460 0.198 0.000 1.331 10 Y HN 0.691 nan 8.280 nan 0.000 0.453 11 S N 0.842 116.697 115.700 0.258 0.000 2.617 11 S HA 0.442 4.912 4.470 -0.001 0.000 0.283 11 S C 0.805 175.512 174.600 0.178 0.000 1.189 11 S CA -0.435 57.829 58.200 0.107 0.000 1.036 11 S CB 2.168 65.561 63.200 0.322 0.000 1.014 11 S HN 1.041 nan 8.310 nan 0.000 0.522 12 R N 0.844 121.377 120.500 0.056 0.000 2.083 12 R HA -0.081 4.258 4.340 -0.001 0.000 0.237 12 R C 0.197 176.344 176.300 -0.254 0.000 1.137 12 R CA 1.382 57.403 56.100 -0.133 0.000 0.951 12 R CB -0.190 29.954 30.300 -0.259 0.000 0.851 12 R HN 0.796 nan 8.270 nan 0.000 0.434 13 H N -0.790 118.384 119.070 0.173 0.000 2.710 13 H HA 0.350 4.906 4.556 -0.001 0.000 0.361 13 H C -2.338 173.094 175.328 0.173 0.000 1.175 13 H CA -2.796 53.336 56.048 0.140 0.000 1.206 13 H CB 1.186 31.012 29.762 0.106 0.000 1.750 13 H HN 0.042 nan 8.280 nan 0.000 0.553 14 P HA 0.043 nan 4.420 nan 0.000 0.264 14 P C -0.604 176.831 177.300 0.224 0.000 1.193 14 P CA 0.027 63.261 63.100 0.223 0.000 0.763 14 P CB 0.267 32.059 31.700 0.153 0.000 0.810 15 A N 3.776 126.759 122.820 0.271 0.000 2.440 15 A HA 0.271 4.590 4.320 -0.001 0.000 0.251 15 A C 0.084 177.758 177.584 0.150 0.000 1.089 15 A CA 0.003 52.199 52.037 0.265 0.000 0.779 15 A CB -0.007 19.301 19.000 0.513 0.000 1.022 15 A HN 0.554 nan 8.150 nan 0.000 0.492 16 E N 1.934 122.184 120.200 0.084 0.000 2.263 16 E HA 0.173 4.523 4.350 -0.001 0.000 0.268 16 E C -1.183 175.427 176.600 0.017 0.000 0.884 16 E CA -1.051 55.377 56.400 0.047 0.000 0.766 16 E CB 1.333 31.049 29.700 0.028 0.000 1.196 16 E HN 0.694 nan 8.360 nan 0.000 0.416 17 N N 1.137 119.855 118.700 0.030 0.000 2.411 17 N HA 0.053 4.793 4.740 -0.001 0.000 0.261 17 N C 1.022 176.528 175.510 -0.006 0.000 1.248 17 N CA 1.494 54.556 53.050 0.021 0.000 0.885 17 N CB 0.890 39.397 38.487 0.034 0.000 1.062 17 N HN 0.922 nan 8.380 nan 0.000 0.471 18 G N 1.293 110.077 108.800 -0.027 0.000 2.176 18 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.253 18 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.253 18 G C -0.099 174.767 174.900 -0.056 0.000 0.979 18 G CA -0.000 45.079 45.100 -0.034 0.000 0.641 18 G HN 0.530 nan 8.290 nan 0.000 0.530 19 K N 1.533 121.887 120.400 -0.076 0.000 2.235 19 K HA 0.517 4.836 4.320 -0.001 0.000 0.266 19 K C 0.658 177.176 176.600 -0.138 0.000 0.980 19 K CA 0.111 56.350 56.287 -0.079 0.000 0.849 19 K CB 1.763 34.234 32.500 -0.048 0.000 1.098 19 K HN 0.484 nan 8.250 nan 0.000 0.445 20 S N 2.842 118.472 115.700 -0.116 0.000 2.560 20 S HA 0.104 4.574 4.470 -0.001 0.000 0.284 20 S C 0.152 174.692 174.600 -0.099 0.000 1.327 20 S CA -0.236 57.876 58.200 -0.147 0.000 1.055 20 S CB 0.603 63.745 63.200 -0.095 0.000 0.868 20 S HN 0.720 nan 8.310 nan 0.000 0.506 21 N N 0.269 118.878 118.700 -0.150 0.000 3.364 21 N HA 0.539 5.278 4.740 -0.001 0.000 0.294 21 N C -2.147 173.432 175.510 0.115 0.000 1.562 21 N CA -0.743 52.353 53.050 0.076 0.000 0.862 21 N CB 1.002 39.463 38.487 -0.043 0.000 1.691 21 N HN 0.590 nan 8.380 nan 0.000 0.572 22 F N 0.815 120.918 119.950 0.256 0.000 2.540 22 F HA 0.519 5.046 4.527 -0.001 0.000 0.317 22 F C -0.218 175.539 175.800 -0.071 0.000 1.104 22 F CA -0.743 57.343 58.000 0.145 0.000 0.913 22 F CB 1.644 40.644 39.000 -0.001 0.000 1.170 22 F HN 0.223 nan 8.300 nan 0.000 0.450 23 L N 4.965 125.947 121.223 -0.402 0.000 2.282 23 L HA 0.564 4.904 4.340 -0.001 0.000 0.288 23 L C -1.025 175.542 176.870 -0.506 0.000 1.033 23 L CA -0.230 53.999 54.840 -1.019 0.000 0.807 23 L CB 0.508 41.474 42.059 -1.822 0.000 1.209 23 L HN 0.462 nan 8.230 nan 0.000 0.423 24 N N 3.604 121.959 118.700 -0.575 0.000 2.319 24 N HA 0.493 5.232 4.740 -0.001 0.000 0.305 24 N C -1.531 173.724 175.510 -0.425 0.000 1.103 24 N CA -0.334 52.427 53.050 -0.482 0.000 0.815 24 N CB 2.026 39.974 38.487 -0.898 0.000 1.288 24 N HN 0.651 nan 8.380 nan 0.000 0.493 25 c N 2.739 121.282 118.600 -0.096 0.000 2.381 25 c HA 0.464 5.034 4.570 -0.001 0.000 0.328 25 c C -1.285 172.976 174.090 0.284 0.000 1.190 25 c CA -0.712 55.653 56.329 0.060 0.000 1.369 25 c CB -0.929 41.594 42.510 0.023 0.000 2.029 25 c HN 0.692 nan 8.230 nan 0.000 0.448 26 Y N 6.555 126.996 120.300 0.235 0.000 2.342 26 Y HA 0.605 5.155 4.550 -0.001 0.000 0.338 26 Y C -0.110 175.951 175.900 0.268 0.000 0.965 26 Y CA -0.604 57.681 58.100 0.309 0.000 1.159 26 Y CB 1.359 40.055 38.460 0.394 0.000 1.157 26 Y HN 0.688 nan 8.280 nan 0.000 0.486 27 V N 3.371 123.269 119.914 -0.027 0.000 2.483 27 V HA 0.946 5.066 4.120 -0.001 0.000 0.295 27 V C -0.476 175.614 176.094 -0.005 0.000 1.035 27 V CA -0.344 61.941 62.300 -0.025 0.000 0.896 27 V CB 0.930 32.705 31.823 -0.081 0.000 0.986 27 V HN 0.830 nan 8.190 nan 0.000 0.447 28 S N 1.455 117.223 115.700 0.113 0.000 2.625 28 S HA 0.823 5.293 4.470 -0.001 0.000 0.271 28 S C 0.563 175.302 174.600 0.232 0.000 1.161 28 S CA 0.008 58.291 58.200 0.138 0.000 0.820 28 S CB 1.200 64.354 63.200 -0.078 0.000 1.137 28 S HN 2.633 nan 8.310 nan 0.000 0.470 29 G N 0.365 109.245 108.800 0.134 0.000 2.153 29 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.252 29 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.252 29 G C -0.215 174.783 174.900 0.163 0.000 0.994 29 G CA 0.638 45.806 45.100 0.114 0.000 0.698 29 G HN 1.691 nan 8.290 nan 0.000 0.521 30 F N -0.704 119.299 119.950 0.089 0.000 2.440 30 F HA 0.908 5.435 4.527 -0.001 0.000 0.328 30 F C 0.090 176.073 175.800 0.306 0.000 1.070 30 F CA -1.805 56.225 58.000 0.049 0.000 1.011 30 F CB 1.421 40.287 39.000 -0.224 0.000 1.226 30 F HN 0.172 nan 8.300 nan 0.000 0.491 31 H N 1.037 120.361 119.070 0.424 0.000 3.129 31 H HA 0.330 4.885 4.556 -0.001 0.000 0.342 31 H C -3.019 172.596 175.328 0.477 0.000 1.092 31 H CA -1.489 54.827 56.048 0.446 0.000 1.310 31 H CB 2.937 32.834 29.762 0.225 0.000 1.932 31 H HN 0.424 nan 8.280 nan 0.000 0.507 32 P HA 0.082 nan 4.420 nan 0.000 0.289 32 P C 0.738 178.126 177.300 0.148 0.000 1.299 32 P CA -0.153 63.039 63.100 0.154 0.000 0.766 32 P CB 0.723 32.482 31.700 0.099 0.000 1.226 33 S N -2.607 112.892 115.700 -0.335 0.000 2.489 33 S HA -0.061 4.409 4.470 -0.001 0.000 0.228 33 S C 0.691 175.297 174.600 0.011 0.000 0.995 33 S CA 0.399 58.303 58.200 -0.492 0.000 0.934 33 S CB -1.044 61.347 63.200 -1.349 0.000 0.771 33 S HN 0.457 nan 8.310 nan 0.000 0.522 34 D N 1.301 121.689 120.400 -0.020 0.000 2.472 34 D HA 0.374 5.014 4.640 -0.001 0.000 0.248 34 D C -0.534 175.784 176.300 0.029 0.000 1.174 34 D CA 0.338 54.324 54.000 -0.023 0.000 0.883 34 D CB 0.084 40.845 40.800 -0.064 0.000 1.149 34 D HN 0.461 nan 8.370 nan 0.000 0.488 35 I N 1.848 122.403 120.570 -0.026 0.000 2.908 35 I HA 0.279 4.448 4.170 -0.001 0.000 0.300 35 I C -1.402 174.640 176.117 -0.125 0.000 1.385 35 I CA -0.673 60.573 61.300 -0.090 0.000 1.004 35 I CB 1.772 39.581 38.000 -0.319 0.000 1.309 35 I HN 0.291 nan 8.210 nan 0.000 0.449 36 E N 5.466 125.572 120.200 -0.157 0.000 2.165 36 E HA 0.575 4.925 4.350 -0.001 0.000 0.266 36 E C -1.538 174.890 176.600 -0.287 0.000 0.889 36 E CA -0.727 55.568 56.400 -0.174 0.000 0.756 36 E CB 2.640 32.270 29.700 -0.117 0.000 1.131 36 E HN 0.260 nan 8.360 nan 0.000 0.411 37 V N 3.657 123.297 119.914 -0.457 0.000 2.482 37 V HA 0.302 4.421 4.120 -0.001 0.000 0.295 37 V C -0.639 175.142 176.094 -0.523 0.000 1.026 37 V CA -0.850 61.052 62.300 -0.663 0.000 0.856 37 V CB 1.781 32.772 31.823 -1.385 0.000 1.001 37 V HN 0.672 nan 8.190 nan 0.000 0.424 38 D N 3.798 124.024 120.400 -0.291 0.000 2.340 38 D HA 0.629 5.268 4.640 -0.001 0.000 0.240 38 D C -0.745 175.480 176.300 -0.125 0.000 1.001 38 D CA -0.379 53.522 54.000 -0.166 0.000 0.888 38 D CB 3.014 43.755 40.800 -0.098 0.000 1.310 38 D HN 0.300 nan 8.370 nan 0.000 0.474 39 L N 1.610 122.789 121.223 -0.073 0.000 2.307 39 L HA 0.474 4.814 4.340 -0.001 0.000 0.284 39 L C -0.308 176.561 176.870 -0.002 0.000 1.023 39 L CA -0.686 54.126 54.840 -0.046 0.000 0.810 39 L CB 1.161 43.179 42.059 -0.068 0.000 1.231 39 L HN 0.102 nan 8.230 nan 0.000 0.423 40 L N 3.561 124.802 121.223 0.030 0.000 2.334 40 L HA 0.573 4.913 4.340 -0.001 0.000 0.276 40 L C -0.279 176.635 176.870 0.074 0.000 1.014 40 L CA -0.686 54.176 54.840 0.037 0.000 0.815 40 L CB 1.965 44.031 42.059 0.013 0.000 1.268 40 L HN 0.526 nan 8.230 nan 0.000 0.428 41 K N 3.023 123.427 120.400 0.007 0.000 2.483 41 K HA 0.267 4.587 4.320 -0.001 0.000 0.256 41 K C -0.549 175.959 176.600 -0.152 0.000 0.961 41 K CA -0.490 55.701 56.287 -0.159 0.000 0.873 41 K CB 0.698 33.178 32.500 -0.034 0.000 1.107 41 K HN 0.658 nan 8.250 nan 0.000 0.432 42 N N 3.242 121.820 118.700 -0.203 0.000 2.725 42 N HA -0.211 4.529 4.740 -0.001 0.000 0.251 42 N C 0.541 176.016 175.510 -0.059 0.000 1.031 42 N CA 1.501 54.483 53.050 -0.114 0.000 0.720 42 N CB -1.262 37.165 38.487 -0.100 0.000 0.930 42 N HN 1.123 nan 8.380 nan 0.000 0.543 43 G N -0.685 108.089 108.800 -0.044 0.000 2.212 43 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.266 43 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.266 43 G C -0.161 174.728 174.900 -0.018 0.000 0.978 43 G CA 0.813 45.899 45.100 -0.022 0.000 0.632 43 G HN 0.693 nan 8.290 nan 0.000 0.537 44 E N 0.315 120.502 120.200 -0.021 0.000 2.179 44 E HA 0.528 4.877 4.350 -0.001 0.000 0.275 44 E C 0.581 177.178 176.600 -0.004 0.000 0.945 44 E CA -1.050 55.343 56.400 -0.012 0.000 0.792 44 E CB 0.687 30.380 29.700 -0.011 0.000 1.125 44 E HN 0.309 nan 8.360 nan 0.000 0.397 45 R N 4.086 124.582 120.500 -0.006 0.000 2.538 45 R HA 0.056 4.396 4.340 -0.001 0.000 0.282 45 R C -0.261 176.042 176.300 0.005 0.000 1.009 45 R CA 0.234 56.331 56.100 -0.005 0.000 1.063 45 R CB 0.270 30.563 30.300 -0.011 0.000 0.945 45 R HN 0.508 nan 8.270 nan 0.000 0.414 46 I N 4.126 124.703 120.570 0.011 0.000 2.365 46 I HA 0.022 4.191 4.170 -0.001 0.000 0.291 46 I C 1.194 177.316 176.117 0.009 0.000 1.004 46 I CA -0.317 60.995 61.300 0.020 0.000 1.311 46 I CB 1.733 39.751 38.000 0.031 0.000 1.401 46 I HN 0.671 nan 8.210 nan 0.000 0.491 47 E N 4.268 124.474 120.200 0.010 0.000 2.112 47 E HA -0.040 4.310 4.350 -0.001 0.000 0.190 47 E C 0.294 176.896 176.600 0.002 0.000 0.979 47 E CA 1.043 57.447 56.400 0.006 0.000 0.814 47 E CB 0.134 29.838 29.700 0.006 0.000 0.762 47 E HN 0.462 nan 8.360 nan 0.000 0.460 48 K N 1.422 121.821 120.400 -0.001 0.000 2.333 48 K HA 0.260 4.579 4.320 -0.001 0.000 0.241 48 K C -0.775 175.808 176.600 -0.027 0.000 1.193 48 K CA -0.138 56.143 56.287 -0.011 0.000 1.142 48 K CB 0.845 33.341 32.500 -0.006 0.000 1.731 48 K HN -0.187 nan 8.250 nan 0.000 0.344 49 V N 1.894 121.790 119.914 -0.031 0.000 2.448 49 V HA 0.256 4.375 4.120 -0.001 0.000 0.295 49 V C 0.033 176.055 176.094 -0.120 0.000 1.025 49 V CA -0.849 61.419 62.300 -0.053 0.000 0.859 49 V CB 1.751 33.593 31.823 0.032 0.000 0.988 49 V HN 0.507 nan 8.190 nan 0.000 0.431 50 E N 2.594 122.572 120.200 -0.370 0.000 2.264 50 E HA 0.716 5.066 4.350 -0.001 0.000 0.260 50 E C -1.365 174.793 176.600 -0.737 0.000 0.961 50 E CA -0.797 55.256 56.400 -0.578 0.000 0.834 50 E CB 2.644 31.910 29.700 -0.724 0.000 1.230 50 E HN 0.989 nan 8.360 nan 0.000 0.412 51 H N -2.568 116.148 119.070 -0.591 0.000 3.012 51 H HA 0.366 4.922 4.556 -0.001 0.000 0.367 51 H C -0.708 174.514 175.328 -0.177 0.000 1.211 51 H CA -0.987 54.731 56.048 -0.551 0.000 1.139 51 H CB 0.800 29.877 29.762 -1.140 0.000 1.838 51 H HN 0.412 nan 8.280 nan 0.000 0.550 52 S N 0.999 116.785 115.700 0.143 0.000 2.580 52 S HA 0.056 4.525 4.470 -0.001 0.000 0.266 52 S C -0.257 174.445 174.600 0.170 0.000 1.354 52 S CA -0.557 57.744 58.200 0.169 0.000 1.008 52 S CB 0.318 63.656 63.200 0.230 0.000 0.898 52 S HN 0.680 nan 8.310 nan 0.000 0.555 53 D N 1.072 121.532 120.400 0.100 0.000 2.390 53 D HA 0.167 4.807 4.640 -0.001 0.000 0.249 53 D C 0.168 176.501 176.300 0.055 0.000 1.144 53 D CA -0.345 53.700 54.000 0.076 0.000 0.880 53 D CB 0.527 41.347 40.800 0.035 0.000 1.182 53 D HN 0.494 nan 8.370 nan 0.000 0.451 54 L N 2.279 123.531 121.223 0.048 0.000 2.601 54 L HA 0.007 4.346 4.340 -0.001 0.000 0.277 54 L C 0.221 177.065 176.870 -0.043 0.000 1.219 54 L CA 1.062 55.904 54.840 0.003 0.000 0.915 54 L CB 0.089 42.145 42.059 -0.004 0.000 1.160 54 L HN 0.290 nan 8.230 nan 0.000 0.494 55 S N 3.828 119.399 115.700 -0.214 0.000 2.720 55 S HA 0.899 5.369 4.470 -0.001 0.000 0.287 55 S C -1.162 173.166 174.600 -0.453 0.000 1.168 55 S CA -0.416 57.521 58.200 -0.439 0.000 0.832 55 S CB 0.937 63.769 63.200 -0.613 0.000 1.166 55 S HN 0.548 nan 8.310 nan 0.000 0.493 56 F N -0.773 118.960 119.950 -0.362 0.000 2.668 56 F HA 0.802 5.329 4.527 -0.000 0.000 0.309 56 F C -0.218 175.601 175.800 0.032 0.000 1.117 56 F CA -0.951 56.914 58.000 -0.224 0.000 0.951 56 F CB 0.853 39.662 39.000 -0.319 0.000 1.323 56 F HN 0.401 nan 8.300 nan 0.000 0.451 57 S N 0.539 116.437 115.700 0.330 0.000 2.694 57 S HA 0.325 4.795 4.470 -0.001 0.000 0.278 57 S C 0.968 175.580 174.600 0.020 0.000 1.152 57 S CA -0.900 57.411 58.200 0.185 0.000 1.010 57 S CB 1.121 64.403 63.200 0.138 0.000 1.104 57 S HN 0.694 nan 8.310 nan 0.000 0.547 58 K N 0.998 121.335 120.400 -0.105 0.000 2.057 58 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 58 K C 1.123 177.427 176.600 -0.494 0.000 1.049 58 K CA 1.650 57.764 56.287 -0.290 0.000 0.931 58 K CB -0.375 32.010 32.500 -0.192 0.000 0.714 58 K HN 0.660 nan 8.250 nan 0.000 0.440 59 D N -1.485 118.755 120.400 -0.266 0.000 2.338 59 D HA -0.152 4.487 4.640 -0.001 0.000 0.239 59 D C -0.084 176.172 176.300 -0.074 0.000 1.095 59 D CA 0.140 54.026 54.000 -0.191 0.000 0.888 59 D CB -0.510 40.264 40.800 -0.042 0.000 0.899 59 D HN 0.403 nan 8.370 nan 0.000 0.525 60 W N -0.126 121.119 121.300 -0.091 0.000 1.440 60 W HA -0.283 4.377 4.660 -0.000 0.000 0.242 60 W C 0.312 176.587 176.519 -0.407 0.000 0.991 60 W CA 0.436 57.595 57.345 -0.311 0.000 0.407 60 W CB -2.411 26.831 29.460 -0.365 0.000 1.999 60 W HN 0.187 nan 8.180 nan 0.000 1.219 61 S N 1.095 116.770 115.700 -0.042 0.000 2.549 61 S HA 0.487 4.957 4.470 -0.001 0.000 0.279 61 S C -0.080 174.378 174.600 -0.238 0.000 1.321 61 S CA -0.557 57.577 58.200 -0.111 0.000 1.054 61 S CB 0.558 63.764 63.200 0.009 0.000 0.899 61 S HN 0.069 nan 8.310 nan 0.000 0.497 62 F N 1.990 121.773 119.950 -0.280 0.000 2.406 62 F HA 0.483 5.009 4.527 -0.001 0.000 0.327 62 F C 0.413 175.942 175.800 -0.453 0.000 1.153 62 F CA -0.460 57.247 58.000 -0.490 0.000 1.218 62 F CB 0.397 38.829 39.000 -0.947 0.000 1.215 62 F HN 0.757 nan 8.300 nan 0.000 0.570 63 Y N -0.578 119.725 120.300 0.004 0.000 2.534 63 Y HA 0.822 5.371 4.550 -0.001 0.000 0.345 63 Y C -2.000 174.010 175.900 0.184 0.000 1.031 63 Y CA -1.938 56.182 58.100 0.034 0.000 1.022 63 Y CB 1.033 39.483 38.460 -0.017 0.000 1.292 63 Y HN 0.466 nan 8.280 nan 0.000 0.459 64 L N 3.826 125.278 121.223 0.382 0.000 2.434 64 L HA 0.557 4.897 4.340 -0.001 0.000 0.260 64 L C -1.676 175.465 176.870 0.452 0.000 0.983 64 L CA -1.104 53.956 54.840 0.366 0.000 0.820 64 L CB 2.617 44.863 42.059 0.313 0.000 1.361 64 L HN 0.747 nan 8.230 nan 0.000 0.410 65 L N 2.176 123.668 121.223 0.447 0.000 2.325 65 L HA 0.549 4.888 4.340 -0.001 0.000 0.281 65 L C -1.455 175.615 176.870 0.334 0.000 1.004 65 L CA 0.038 55.180 54.840 0.503 0.000 0.823 65 L CB 1.006 43.335 42.059 0.450 0.000 1.236 65 L HN 0.277 nan 8.230 nan 0.000 0.415 66 Y N 5.372 125.829 120.300 0.262 0.000 2.360 66 Y HA 0.648 5.197 4.550 -0.001 0.000 0.337 66 Y C -0.657 175.326 175.900 0.138 0.000 1.039 66 Y CA -0.102 58.077 58.100 0.131 0.000 1.109 66 Y CB 1.583 40.065 38.460 0.037 0.000 1.201 66 Y HN 0.607 nan 8.280 nan 0.000 0.458 67 Y N -0.845 119.531 120.300 0.128 0.000 2.592 67 Y HA 0.760 5.309 4.550 -0.001 0.000 0.334 67 Y C -1.058 174.890 175.900 0.079 0.000 1.136 67 Y CA -1.177 56.956 58.100 0.055 0.000 1.042 67 Y CB 1.853 40.349 38.460 0.059 0.000 1.325 67 Y HN 0.522 nan 8.280 nan 0.000 0.457 68 T N 1.030 115.702 114.554 0.196 0.000 2.942 68 T HA 0.303 4.653 4.350 -0.001 0.000 0.327 68 T C -1.506 173.146 174.700 -0.080 0.000 1.360 68 T CA -0.712 61.431 62.100 0.071 0.000 1.055 68 T CB 1.499 70.337 68.868 -0.050 0.000 1.261 68 T HN 0.818 nan 8.240 nan 0.000 0.485 69 E N 2.038 122.069 120.200 -0.282 0.000 2.398 69 E HA 0.507 4.857 4.350 -0.001 0.000 0.263 69 E C -0.656 175.848 176.600 -0.161 0.000 1.046 69 E CA -0.039 55.987 56.400 -0.624 0.000 0.908 69 E CB 0.503 29.864 29.700 -0.565 0.000 0.963 69 E HN 0.438 nan 8.360 nan 0.000 0.431 70 F N -1.554 118.136 119.950 -0.433 0.000 2.719 70 F HA 0.404 4.931 4.527 -0.001 0.000 0.309 70 F C -1.437 174.217 175.800 -0.244 0.000 1.138 70 F CA -1.163 56.649 58.000 -0.313 0.000 0.943 70 F CB 1.108 39.834 39.000 -0.457 0.000 1.304 70 F HN 0.104 nan 8.300 nan 0.000 0.445 71 T N 3.878 118.178 114.554 -0.423 0.000 2.912 71 T HA 0.519 4.869 4.350 -0.001 0.000 0.326 71 T C -2.866 171.589 174.700 -0.409 0.000 1.080 71 T CA -1.143 60.685 62.100 -0.454 0.000 1.000 71 T CB 1.168 69.928 68.868 -0.180 0.000 1.008 71 T HN 0.392 nan 8.240 nan 0.000 0.473 72 P HA 0.340 nan 4.420 nan 0.000 0.271 72 P C -0.010 177.322 177.300 0.054 0.000 1.218 72 P CA -0.251 62.763 63.100 -0.144 0.000 0.780 72 P CB 0.608 32.274 31.700 -0.058 0.000 0.901 73 T N -2.704 111.967 114.554 0.196 0.000 2.831 73 T HA 0.297 4.647 4.350 -0.001 0.000 0.287 73 T C 0.995 175.782 174.700 0.144 0.000 1.070 73 T CA -0.661 61.515 62.100 0.128 0.000 1.010 73 T CB 1.445 70.377 68.868 0.108 0.000 1.264 73 T HN 0.401 nan 8.240 nan 0.000 0.532 74 E N 0.382 120.635 120.200 0.089 0.000 2.051 74 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 74 E C 1.557 178.201 176.600 0.073 0.000 0.991 74 E CA 1.205 57.647 56.400 0.070 0.000 0.799 74 E CB -0.004 29.721 29.700 0.042 0.000 0.748 74 E HN 0.629 nan 8.360 nan 0.000 0.449 75 K N 0.048 120.488 120.400 0.067 0.000 2.354 75 K HA 0.077 4.397 4.320 -0.001 0.000 0.194 75 K C -0.167 176.457 176.600 0.040 0.000 1.045 75 K CA -0.148 56.166 56.287 0.045 0.000 1.026 75 K CB 0.534 33.050 32.500 0.026 0.000 0.866 75 K HN 0.058 nan 8.250 nan 0.000 0.530 76 D N 2.696 123.134 120.400 0.064 0.000 2.389 76 D HA 0.043 4.682 4.640 -0.001 0.000 0.247 76 D C -0.229 176.053 176.300 -0.030 0.000 1.128 76 D CA 0.584 54.572 54.000 -0.020 0.000 0.884 76 D CB 0.903 41.708 40.800 0.008 0.000 1.194 76 D HN 0.076 nan 8.370 nan 0.000 0.441 77 E N 1.555 121.641 120.200 -0.191 0.000 2.195 77 E HA 0.378 4.728 4.350 -0.001 0.000 0.271 77 E C -0.763 175.658 176.600 -0.298 0.000 0.923 77 E CA -0.658 55.695 56.400 -0.078 0.000 0.790 77 E CB 1.591 31.276 29.700 -0.025 0.000 1.155 77 E HN 0.361 nan 8.360 nan 0.000 0.402 78 Y N 0.144 120.603 120.300 0.265 0.000 2.602 78 Y HA 0.726 5.276 4.550 -0.001 0.000 0.342 78 Y C 0.058 176.058 175.900 0.166 0.000 1.029 78 Y CA -0.734 57.475 58.100 0.182 0.000 1.080 78 Y CB 2.338 40.875 38.460 0.128 0.000 1.284 78 Y HN 0.645 nan 8.280 nan 0.000 0.485 79 A N 0.061 123.022 122.820 0.236 0.000 2.566 79 A HA 0.615 4.935 4.320 -0.001 0.000 0.290 79 A C -2.038 175.588 177.584 0.070 0.000 1.071 79 A CA -0.745 51.383 52.037 0.152 0.000 0.658 79 A CB 0.952 20.012 19.000 0.100 0.000 1.285 79 A HN 0.841 nan 8.150 nan 0.000 0.427 80 c N 0.710 119.338 118.600 0.046 0.000 2.408 80 c HA 0.858 5.427 4.570 -0.001 0.000 0.321 80 c C -0.071 174.003 174.090 -0.026 0.000 1.245 80 c CA -0.432 55.890 56.329 -0.012 0.000 1.523 80 c CB 0.528 43.031 42.510 -0.011 0.000 2.178 80 c HN 0.906 nan 8.230 nan 0.000 0.488 81 R N 4.658 125.119 120.500 -0.065 0.000 2.437 81 R HA 0.789 5.129 4.340 -0.001 0.000 0.310 81 R C -1.734 174.496 176.300 -0.116 0.000 0.955 81 R CA -0.337 55.723 56.100 -0.068 0.000 0.851 81 R CB 1.469 31.736 30.300 -0.055 0.000 1.161 81 R HN 0.658 nan 8.270 nan 0.000 0.446 82 V N 4.137 123.989 119.914 -0.104 0.000 2.588 82 V HA 0.399 4.519 4.120 -0.001 0.000 0.304 82 V C -0.540 175.498 176.094 -0.094 0.000 1.042 82 V CA -0.894 61.322 62.300 -0.140 0.000 0.877 82 V CB 1.919 33.648 31.823 -0.156 0.000 0.996 82 V HN 0.851 nan 8.190 nan 0.000 0.425 83 N N 1.958 120.600 118.700 -0.096 0.000 2.269 83 N HA 0.568 5.308 4.740 -0.001 0.000 0.304 83 N C -1.435 174.071 175.510 -0.006 0.000 1.072 83 N CA -0.575 52.447 53.050 -0.046 0.000 0.802 83 N CB 1.439 39.895 38.487 -0.051 0.000 1.348 83 N HN 0.900 nan 8.380 nan 0.000 0.484 84 H N 1.911 120.921 119.070 -0.099 0.000 3.017 84 H HA 0.168 4.724 4.556 -0.001 0.000 0.346 84 H C 0.320 175.625 175.328 -0.038 0.000 1.286 84 H CA -0.627 55.368 56.048 -0.088 0.000 1.120 84 H CB 1.655 31.358 29.762 -0.098 0.000 1.860 84 H HN 0.286 nan 8.280 nan 0.000 0.542 85 V N 1.443 121.008 119.914 -0.580 0.000 2.568 85 V HA -0.229 3.890 4.120 -0.001 0.000 0.253 85 V C 2.357 178.394 176.094 -0.095 0.000 1.072 85 V CA 2.538 64.659 62.300 -0.298 0.000 1.084 85 V CB -0.920 30.712 31.823 -0.318 0.000 0.676 85 V HN 0.873 nan 8.190 nan 0.000 0.469 86 T N -2.282 112.310 114.554 0.063 0.000 3.085 86 T HA 0.157 4.507 4.350 -0.001 0.000 0.263 86 T C 0.509 175.271 174.700 0.104 0.000 1.127 86 T CA 0.305 62.499 62.100 0.158 0.000 1.103 86 T CB -0.338 68.710 68.868 0.302 0.000 0.921 86 T HN 0.320 nan 8.240 nan 0.000 0.510 87 L N 2.321 123.595 121.223 0.084 0.000 2.272 87 L HA 0.398 4.738 4.340 -0.001 0.000 0.289 87 L C 1.111 177.992 176.870 0.018 0.000 1.032 87 L CA -0.776 54.093 54.840 0.048 0.000 0.810 87 L CB 1.668 43.754 42.059 0.045 0.000 1.205 87 L HN 0.120 nan 8.230 nan 0.000 0.422 88 S N 1.272 116.980 115.700 0.014 0.000 2.522 88 S HA 0.052 4.522 4.470 -0.001 0.000 0.227 88 S C 0.489 175.089 174.600 -0.001 0.000 0.986 88 S CA 0.219 58.421 58.200 0.004 0.000 0.929 88 S CB -0.022 63.181 63.200 0.006 0.000 0.769 88 S HN 0.699 nan 8.310 nan 0.000 0.529 89 Q N 0.779 120.580 119.800 0.001 0.000 2.377 89 Q HA 0.366 4.706 4.340 -0.001 0.000 0.279 89 Q C -3.087 172.910 176.000 -0.006 0.000 1.049 89 Q CA -2.404 53.397 55.803 -0.004 0.000 0.825 89 Q CB 2.516 31.253 28.738 -0.002 0.000 1.401 89 Q HN 0.061 nan 8.270 nan 0.000 0.404 90 P HA -0.048 nan 4.420 nan 0.000 0.263 90 P C -1.055 176.235 177.300 -0.017 0.000 1.195 90 P CA 0.279 63.366 63.100 -0.022 0.000 0.762 90 P CB 0.484 32.166 31.700 -0.030 0.000 0.799 91 K N 4.393 124.782 120.400 -0.019 0.000 2.258 91 K HA 0.352 4.672 4.320 -0.001 0.000 0.284 91 K C -0.486 176.106 176.600 -0.014 0.000 1.051 91 K CA -0.539 55.742 56.287 -0.011 0.000 0.923 91 K CB 0.187 32.682 32.500 -0.009 0.000 1.046 91 K HN 0.417 nan 8.250 nan 0.000 0.474 92 I N 4.944 125.514 120.570 -0.001 0.000 2.339 92 I HA 0.224 4.393 4.170 -0.001 0.000 0.290 92 I C -0.830 175.303 176.117 0.026 0.000 0.994 92 I CA -1.138 60.166 61.300 0.007 0.000 1.191 92 I CB 1.897 39.902 38.000 0.008 0.000 1.343 92 I HN 0.289 nan 8.210 nan 0.000 0.458 93 V N 6.768 126.706 119.914 0.041 0.000 2.409 93 V HA 0.312 4.432 4.120 -0.001 0.000 0.291 93 V C 0.031 176.187 176.094 0.104 0.000 1.020 93 V CA -0.963 61.379 62.300 0.069 0.000 0.848 93 V CB 1.603 33.474 31.823 0.079 0.000 0.990 93 V HN 0.636 nan 8.190 nan 0.000 0.430 94 K N 3.181 123.647 120.400 0.109 0.000 2.218 94 K HA 0.199 4.519 4.320 -0.001 0.000 0.276 94 K C -0.533 176.205 176.600 0.230 0.000 1.022 94 K CA -0.479 55.899 56.287 0.151 0.000 0.946 94 K CB 1.198 33.759 32.500 0.102 0.000 1.000 94 K HN 0.671 nan 8.250 nan 0.000 0.468 95 W N 4.102 125.463 121.300 0.100 0.000 2.368 95 W HA 0.018 4.677 4.660 -0.001 0.000 0.316 95 W C -0.495 176.098 176.519 0.125 0.000 1.375 95 W CA -0.029 57.388 57.345 0.120 0.000 1.261 95 W CB 0.315 29.863 29.460 0.146 0.000 1.298 95 W HN 0.432 nan 8.180 nan 0.000 0.539 96 D N 6.055 126.270 120.400 -0.307 0.000 2.454 96 D HA 0.131 4.770 4.640 -0.001 0.000 0.247 96 D C 1.309 177.277 176.300 -0.553 0.000 1.129 96 D CA -0.511 53.254 54.000 -0.392 0.000 0.877 96 D CB 0.829 41.553 40.800 -0.127 0.000 1.082 96 D HN 0.656 nan 8.370 nan 0.000 0.537 97 R N 2.053 122.026 120.500 -0.879 0.000 2.237 97 R HA 0.003 4.343 4.340 -0.001 0.000 0.219 97 R C -0.214 175.973 176.300 -0.188 0.000 1.080 97 R CA 0.886 56.650 56.100 -0.560 0.000 0.995 97 R CB 0.161 30.090 30.300 -0.619 0.000 0.875 97 R HN 0.106 nan 8.270 nan 0.000 0.462 98 D N 0.752 121.049 120.400 -0.172 0.000 2.368 98 D HA 0.037 4.676 4.640 -0.001 0.000 0.218 98 D C 0.723 176.995 176.300 -0.045 0.000 1.112 98 D CA -0.096 53.857 54.000 -0.079 0.000 0.834 98 D CB 0.179 40.934 40.800 -0.074 0.000 0.953 98 D HN 0.313 nan 8.370 nan 0.000 0.505 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 55.293 55.300 -0.012 0.000 0.988 99 M CB 0.000 32.606 32.600 0.010 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411