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 3gsu_1_B 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 0.000 176.303 176.300 0.005 0.000 1.140 0 M CA 0.000 55.300 55.300 0.000 0.000 0.988 0 M CB 0.000 32.611 32.600 0.018 0.000 1.302 1 I N 1.219 121.780 120.570 -0.016 0.000 2.529 1 I HA 0.557 4.742 4.170 0.025 0.000 0.284 1 I C -0.695 175.462 176.117 0.066 0.000 1.082 1 I CA 0.132 61.425 61.300 -0.011 0.000 1.406 1 I CB 0.881 38.823 38.000 -0.097 0.000 1.405 1 I HN 0.720 nan 8.210 nan 0.000 0.548 2 Q N 5.721 125.579 119.800 0.096 0.000 2.285 2 Q HA 0.569 4.924 4.340 0.025 0.000 0.269 2 Q C -1.269 174.844 176.000 0.189 0.000 1.030 2 Q CA -0.800 55.110 55.803 0.178 0.000 0.788 2 Q CB 2.593 31.417 28.738 0.143 0.000 1.266 2 Q HN 0.677 nan 8.270 nan 0.000 0.438 3 R N 0.931 121.596 120.500 0.275 0.000 2.561 3 R HA 0.455 4.810 4.340 0.025 0.000 0.297 3 R C -0.698 175.739 176.300 0.229 0.000 0.969 3 R CA -0.602 55.628 56.100 0.218 0.000 0.879 3 R CB 2.315 32.733 30.300 0.197 0.000 1.178 3 R HN 0.361 nan 8.270 nan 0.000 0.445 4 T N 4.086 118.731 114.554 0.150 0.000 2.889 4 T HA 0.304 4.669 4.350 0.025 0.000 0.291 4 T C -2.194 172.532 174.700 0.045 0.000 0.995 4 T CA -1.725 60.429 62.100 0.090 0.000 1.092 4 T CB 0.809 69.731 68.868 0.090 0.000 0.954 4 T HN 0.326 nan 8.240 nan 0.000 0.506 5 P HA 0.249 nan 4.420 nan 0.000 0.276 5 P C -0.758 176.555 177.300 0.022 0.000 1.230 5 P CA -0.359 62.739 63.100 -0.004 0.000 0.776 5 P CB 0.660 32.202 31.700 -0.264 0.000 0.888 6 K N 2.560 123.000 120.400 0.068 0.000 2.144 6 K HA 0.553 4.888 4.320 0.025 0.000 0.270 6 K C 0.004 176.633 176.600 0.048 0.000 1.005 6 K CA -0.516 55.806 56.287 0.058 0.000 0.932 6 K CB 0.631 33.175 32.500 0.074 0.000 1.021 6 K HN 0.438 nan 8.250 nan 0.000 0.462 7 I N 2.037 122.648 120.570 0.068 0.000 2.534 7 I HA 0.194 4.379 4.170 0.025 0.000 0.288 7 I C -0.816 175.399 176.117 0.163 0.000 1.077 7 I CA -0.687 60.667 61.300 0.091 0.000 1.051 7 I CB 2.053 40.083 38.000 0.050 0.000 1.234 7 I HN 0.413 nan 8.210 nan 0.000 0.425 8 Q N 5.081 125.043 119.800 0.269 0.000 2.356 8 Q HA 0.691 5.045 4.340 0.025 0.000 0.270 8 Q C -1.370 174.900 176.000 0.451 0.000 1.058 8 Q CA -0.922 55.090 55.803 0.349 0.000 0.802 8 Q CB 3.605 32.559 28.738 0.358 0.000 1.303 8 Q HN 0.394 nan 8.270 nan 0.000 0.444 9 V N 3.346 123.506 119.914 0.409 0.000 2.495 9 V HA 0.652 4.786 4.120 0.025 0.000 0.298 9 V C -1.056 175.338 176.094 0.499 0.000 1.031 9 V CA -0.706 61.779 62.300 0.310 0.000 0.871 9 V CB 0.515 32.474 31.823 0.226 0.000 0.988 9 V HN 0.775 nan 8.190 nan 0.000 0.432 10 Y N 1.404 121.783 120.300 0.131 0.000 2.702 10 Y HA 0.717 5.279 4.550 0.020 0.000 0.336 10 Y C -0.363 175.511 175.900 -0.043 0.000 1.203 10 Y CA -1.263 56.959 58.100 0.204 0.000 1.072 10 Y CB 0.781 39.356 38.460 0.192 0.000 1.327 10 Y HN 0.572 nan 8.280 nan 0.000 0.456 11 S N 1.129 116.951 115.700 0.203 0.000 2.616 11 S HA 0.435 4.920 4.470 0.025 0.000 0.277 11 S C 0.811 175.500 174.600 0.149 0.000 1.234 11 S CA -0.489 57.750 58.200 0.065 0.000 1.028 11 S CB 2.131 65.490 63.200 0.264 0.000 0.988 11 S HN 1.014 nan 8.310 nan 0.000 0.522 12 R N 0.666 121.186 120.500 0.034 0.000 2.066 12 R HA -0.034 4.321 4.340 0.025 0.000 0.232 12 R C -0.088 176.063 176.300 -0.247 0.000 1.131 12 R CA 1.270 57.284 56.100 -0.144 0.000 0.955 12 R CB -0.225 29.896 30.300 -0.298 0.000 0.851 12 R HN 0.854 nan 8.270 nan 0.000 0.432 13 H N -0.863 118.302 119.070 0.159 0.000 2.710 13 H HA 0.368 4.941 4.556 0.027 0.000 0.361 13 H C -2.368 173.052 175.328 0.153 0.000 1.175 13 H CA -2.479 53.646 56.048 0.129 0.000 1.206 13 H CB 1.266 31.090 29.762 0.103 0.000 1.750 13 H HN 0.039 nan 8.280 nan 0.000 0.553 14 P HA 0.033 nan 4.420 nan 0.000 0.262 14 P C -1.010 176.414 177.300 0.207 0.000 1.182 14 P CA 0.127 63.346 63.100 0.200 0.000 0.761 14 P CB 0.345 32.128 31.700 0.138 0.000 0.795 15 A N 3.650 126.617 122.820 0.246 0.000 2.309 15 A HA 0.341 4.676 4.320 0.025 0.000 0.290 15 A C 0.020 177.698 177.584 0.157 0.000 1.206 15 A CA -0.136 52.062 52.037 0.269 0.000 0.850 15 A CB -0.018 19.307 19.000 0.541 0.000 1.118 15 A HN 0.540 nan 8.150 nan 0.000 0.523 16 E N 2.277 122.529 120.200 0.086 0.000 2.275 16 E HA 0.191 4.556 4.350 0.025 0.000 0.270 16 E C -1.046 175.558 176.600 0.008 0.000 0.882 16 E CA -1.089 55.339 56.400 0.045 0.000 0.758 16 E CB 1.424 31.141 29.700 0.028 0.000 1.195 16 E HN 0.714 nan 8.360 nan 0.000 0.419 17 N N 1.036 119.748 118.700 0.020 0.000 2.412 17 N HA 0.055 4.810 4.740 0.025 0.000 0.258 17 N C 1.009 176.508 175.510 -0.019 0.000 1.236 17 N CA 1.435 54.488 53.050 0.006 0.000 0.882 17 N CB 0.928 39.431 38.487 0.026 0.000 1.066 17 N HN 0.919 nan 8.380 nan 0.000 0.465 18 G N 1.216 109.992 108.800 -0.040 0.000 2.179 18 G HA2 -0.298 3.677 3.960 0.025 0.000 0.260 18 G HA3 -0.298 3.677 3.960 0.025 0.000 0.260 18 G C -0.166 174.697 174.900 -0.061 0.000 0.977 18 G CA 0.137 45.211 45.100 -0.042 0.000 0.641 18 G HN 0.560 nan 8.290 nan 0.000 0.533 19 K N 0.965 121.315 120.400 -0.084 0.000 2.394 19 K HA 0.549 4.884 4.320 0.025 0.000 0.260 19 K C 0.184 176.702 176.600 -0.137 0.000 0.967 19 K CA -0.326 55.910 56.287 -0.085 0.000 0.855 19 K CB 1.889 34.357 32.500 -0.053 0.000 1.101 19 K HN 0.125 nan 8.250 nan 0.000 0.433 20 S N 2.642 118.269 115.700 -0.122 0.000 2.558 20 S HA 0.032 4.517 4.470 0.025 0.000 0.288 20 S C -0.107 174.428 174.600 -0.108 0.000 1.318 20 S CA 0.182 58.293 58.200 -0.148 0.000 1.056 20 S CB 0.106 63.245 63.200 -0.102 0.000 0.853 20 S HN 0.682 nan 8.310 nan 0.000 0.505 21 N N 1.333 119.949 118.700 -0.140 0.000 3.277 21 N HA 0.464 5.219 4.740 0.025 0.000 0.278 21 N C -2.126 173.459 175.510 0.125 0.000 1.544 21 N CA -0.537 52.562 53.050 0.082 0.000 0.869 21 N CB 0.706 39.176 38.487 -0.028 0.000 1.584 21 N HN 0.489 nan 8.380 nan 0.000 0.564 22 F N 0.849 120.951 119.950 0.254 0.000 2.520 22 F HA 0.515 5.073 4.527 0.051 0.000 0.322 22 F C -0.085 175.659 175.800 -0.093 0.000 1.103 22 F CA -0.763 57.319 58.000 0.137 0.000 0.926 22 F CB 1.619 40.633 39.000 0.024 0.000 1.154 22 F HN 0.236 nan 8.300 nan 0.000 0.453 23 L N 4.923 125.930 121.223 -0.360 0.000 2.275 23 L HA 0.533 4.888 4.340 0.025 0.000 0.288 23 L C -0.913 175.700 176.870 -0.428 0.000 1.046 23 L CA -0.197 54.122 54.840 -0.868 0.000 0.805 23 L CB 0.438 41.514 42.059 -1.637 0.000 1.193 23 L HN 0.447 nan 8.230 nan 0.000 0.426 24 N N 3.650 122.042 118.700 -0.513 0.000 2.361 24 N HA 0.411 5.165 4.740 0.025 0.000 0.302 24 N C -1.421 173.864 175.510 -0.376 0.000 1.074 24 N CA -0.327 52.453 53.050 -0.449 0.000 0.850 24 N CB 1.874 39.807 38.487 -0.923 0.000 1.228 24 N HN 0.636 nan 8.380 nan 0.000 0.491 25 c N 3.474 122.030 118.600 -0.073 0.000 2.344 25 c HA 0.411 4.996 4.570 0.025 0.000 0.326 25 c C -0.987 173.267 174.090 0.272 0.000 1.201 25 c CA -0.756 55.613 56.329 0.067 0.000 1.410 25 c CB -1.278 41.251 42.510 0.032 0.000 2.070 25 c HN 0.665 nan 8.230 nan 0.000 0.445 26 Y N 6.597 127.027 120.300 0.217 0.000 2.335 26 Y HA 0.587 5.142 4.550 0.009 0.000 0.339 26 Y C -0.093 175.967 175.900 0.267 0.000 0.987 26 Y CA -0.543 57.740 58.100 0.304 0.000 1.140 26 Y CB 1.227 39.931 38.460 0.407 0.000 1.173 26 Y HN 0.653 nan 8.280 nan 0.000 0.486 27 V N 3.629 123.493 119.914 -0.085 0.000 2.495 27 V HA 0.944 5.079 4.120 0.025 0.000 0.298 27 V C -0.577 175.502 176.094 -0.025 0.000 1.031 27 V CA -0.283 61.978 62.300 -0.065 0.000 0.871 27 V CB 0.918 32.699 31.823 -0.071 0.000 0.988 27 V HN 0.851 nan 8.190 nan 0.000 0.432 28 S N 1.784 117.523 115.700 0.064 0.000 2.638 28 S HA 0.853 5.338 4.470 0.025 0.000 0.274 28 S C 0.617 175.349 174.600 0.221 0.000 1.157 28 S CA 0.002 58.269 58.200 0.112 0.000 0.826 28 S CB 1.210 64.316 63.200 -0.157 0.000 1.139 28 S HN 2.656 nan 8.310 nan 0.000 0.474 29 G N 0.322 109.185 108.800 0.106 0.000 2.153 29 G HA2 -0.190 3.785 3.960 0.025 0.000 0.252 29 G HA3 -0.190 3.785 3.960 0.025 0.000 0.252 29 G C -0.228 174.758 174.900 0.143 0.000 0.994 29 G CA 0.653 45.810 45.100 0.095 0.000 0.698 29 G HN 1.655 nan 8.290 nan 0.000 0.521 30 F N -0.903 119.099 119.950 0.087 0.000 2.440 30 F HA 0.921 5.457 4.527 0.015 0.000 0.328 30 F C 0.086 176.060 175.800 0.290 0.000 1.070 30 F CA -1.878 56.150 58.000 0.047 0.000 1.011 30 F CB 1.468 40.313 39.000 -0.258 0.000 1.226 30 F HN 0.187 nan 8.300 nan 0.000 0.491 31 H N 1.000 120.327 119.070 0.428 0.000 3.140 31 H HA 0.295 4.868 4.556 0.027 0.000 0.336 31 H C -3.023 172.600 175.328 0.492 0.000 1.142 31 H CA -1.388 54.935 56.048 0.458 0.000 1.308 31 H CB 2.980 32.879 29.762 0.229 0.000 1.970 31 H HN 0.472 nan 8.280 nan 0.000 0.521 32 P HA 0.021 nan 4.420 nan 0.000 0.282 32 P C 0.688 178.116 177.300 0.213 0.000 1.286 32 P CA -0.030 63.196 63.100 0.210 0.000 0.777 32 P CB 0.832 32.619 31.700 0.144 0.000 1.184 33 S N -2.351 113.219 115.700 -0.217 0.000 2.461 33 S HA -0.031 4.454 4.470 0.025 0.000 0.228 33 S C 0.488 175.076 174.600 -0.019 0.000 1.005 33 S CA 0.290 58.226 58.200 -0.439 0.000 0.942 33 S CB -0.873 61.572 63.200 -1.258 0.000 0.776 33 S HN 0.331 nan 8.310 nan 0.000 0.514 34 D N 1.744 122.131 120.400 -0.023 0.000 2.434 34 D HA 0.444 5.098 4.640 0.025 0.000 0.252 34 D C -0.489 175.832 176.300 0.037 0.000 1.185 34 D CA 0.535 54.522 54.000 -0.021 0.000 0.886 34 D CB 0.656 41.423 40.800 -0.053 0.000 1.148 34 D HN 0.401 nan 8.370 nan 0.000 0.483 35 I N 0.931 121.486 120.570 -0.025 0.000 2.913 35 I HA 0.188 4.372 4.170 0.025 0.000 0.302 35 I C -1.212 174.828 176.117 -0.128 0.000 1.246 35 I CA -0.745 60.499 61.300 -0.093 0.000 1.010 35 I CB 2.378 40.162 38.000 -0.360 0.000 1.259 35 I HN 0.117 nan 8.210 nan 0.000 0.434 36 E N 5.729 125.834 120.200 -0.159 0.000 2.165 36 E HA 0.621 4.986 4.350 0.025 0.000 0.266 36 E C -1.945 174.480 176.600 -0.292 0.000 0.889 36 E CA -0.604 55.690 56.400 -0.175 0.000 0.756 36 E CB 1.883 31.515 29.700 -0.114 0.000 1.131 36 E HN 0.389 nan 8.360 nan 0.000 0.411 37 V N 4.890 124.533 119.914 -0.451 0.000 2.525 37 V HA 0.365 4.499 4.120 0.025 0.000 0.299 37 V C -0.731 175.081 176.094 -0.470 0.000 1.034 37 V CA -0.901 61.011 62.300 -0.647 0.000 0.863 37 V CB 1.888 32.859 31.823 -1.420 0.000 0.999 37 V HN 0.717 nan 8.190 nan 0.000 0.423 38 D N 4.003 124.239 120.400 -0.273 0.000 2.481 38 D HA 0.581 5.236 4.640 0.025 0.000 0.244 38 D C -0.727 175.508 176.300 -0.109 0.000 1.057 38 D CA -0.354 53.556 54.000 -0.149 0.000 0.848 38 D CB 3.052 43.798 40.800 -0.091 0.000 1.388 38 D HN 0.306 nan 8.370 nan 0.000 0.475 39 L N 1.905 123.092 121.223 -0.060 0.000 2.289 39 L HA 0.458 4.813 4.340 0.025 0.000 0.285 39 L C -0.283 176.589 176.870 0.002 0.000 1.049 39 L CA -0.637 54.184 54.840 -0.032 0.000 0.804 39 L CB 0.977 43.010 42.059 -0.043 0.000 1.195 39 L HN 0.121 nan 8.230 nan 0.000 0.428 40 L N 3.783 125.023 121.223 0.028 0.000 2.346 40 L HA 0.540 4.895 4.340 0.025 0.000 0.276 40 L C -0.330 176.555 176.870 0.025 0.000 1.006 40 L CA -0.645 54.208 54.840 0.021 0.000 0.817 40 L CB 1.936 43.996 42.059 0.001 0.000 1.272 40 L HN 0.501 nan 8.230 nan 0.000 0.421 41 K N 3.389 123.759 120.400 -0.050 0.000 2.394 41 K HA 0.280 4.614 4.320 0.025 0.000 0.260 41 K C -0.341 176.137 176.600 -0.203 0.000 0.967 41 K CA -0.462 55.667 56.287 -0.263 0.000 0.855 41 K CB 0.607 33.018 32.500 -0.149 0.000 1.101 41 K HN 0.646 nan 8.250 nan 0.000 0.433 42 N N 3.352 121.909 118.700 -0.238 0.000 2.727 42 N HA -0.219 4.536 4.740 0.025 0.000 0.249 42 N C 0.490 175.958 175.510 -0.069 0.000 1.048 42 N CA 1.461 54.435 53.050 -0.127 0.000 0.714 42 N CB -1.205 37.216 38.487 -0.111 0.000 0.959 42 N HN 1.114 nan 8.380 nan 0.000 0.544 43 G N -1.455 107.312 108.800 -0.056 0.000 2.179 43 G HA2 -0.306 3.668 3.960 0.025 0.000 0.260 43 G HA3 -0.306 3.668 3.960 0.025 0.000 0.260 43 G C -0.270 174.613 174.900 -0.027 0.000 0.977 43 G CA 0.576 45.658 45.100 -0.031 0.000 0.641 43 G HN 0.432 nan 8.290 nan 0.000 0.533 44 E N 0.195 120.374 120.200 -0.034 0.000 2.183 44 E HA 0.385 4.750 4.350 0.025 0.000 0.271 44 E C 0.429 177.020 176.600 -0.016 0.000 0.919 44 E CA -0.937 55.449 56.400 -0.023 0.000 0.781 44 E CB 1.407 31.093 29.700 -0.023 0.000 1.140 44 E HN 0.433 nan 8.360 nan 0.000 0.402 45 R N 3.443 123.936 120.500 -0.012 0.000 2.484 45 R HA 0.097 4.452 4.340 0.025 0.000 0.293 45 R C -0.043 176.258 176.300 0.002 0.000 1.023 45 R CA -0.064 56.030 56.100 -0.008 0.000 1.037 45 R CB 0.058 30.351 30.300 -0.013 0.000 0.951 45 R HN 0.479 nan 8.270 nan 0.000 0.418 46 I N 4.861 125.437 120.570 0.010 0.000 2.496 46 I HA -0.039 4.146 4.170 0.025 0.000 0.285 46 I C 1.235 177.359 176.117 0.011 0.000 1.080 46 I CA 0.223 61.535 61.300 0.021 0.000 1.404 46 I CB 1.404 39.425 38.000 0.035 0.000 1.403 46 I HN 0.752 nan 8.210 nan 0.000 0.539 47 E N 4.243 124.450 120.200 0.011 0.000 2.086 47 E HA -0.040 4.325 4.350 0.025 0.000 0.190 47 E C 0.274 176.876 176.600 0.004 0.000 0.975 47 E CA 0.787 57.192 56.400 0.007 0.000 0.813 47 E CB 0.188 29.892 29.700 0.006 0.000 0.768 47 E HN 0.436 nan 8.360 nan 0.000 0.457 48 K N 1.736 122.137 120.400 0.001 0.000 2.180 48 K HA 0.218 4.553 4.320 0.025 0.000 0.250 48 K C -1.292 175.293 176.600 -0.024 0.000 1.135 48 K CA -0.173 56.108 56.287 -0.009 0.000 1.037 48 K CB 0.926 33.423 32.500 -0.005 0.000 1.624 48 K HN -0.130 nan 8.250 nan 0.000 0.382 49 V N 2.535 122.431 119.914 -0.029 0.000 2.487 49 V HA 0.237 4.372 4.120 0.025 0.000 0.298 49 V C -0.101 175.913 176.094 -0.133 0.000 1.028 49 V CA -0.906 61.363 62.300 -0.053 0.000 0.860 49 V CB 1.736 33.580 31.823 0.035 0.000 0.991 49 V HN 0.570 nan 8.190 nan 0.000 0.427 50 E N 2.819 122.785 120.200 -0.391 0.000 2.232 50 E HA 0.721 5.086 4.350 0.025 0.000 0.265 50 E C -1.178 175.002 176.600 -0.699 0.000 1.001 50 E CA -0.753 55.287 56.400 -0.600 0.000 0.870 50 E CB 1.994 31.225 29.700 -0.782 0.000 1.175 50 E HN 0.962 nan 8.360 nan 0.000 0.407 51 H N -2.428 116.326 119.070 -0.527 0.000 2.980 51 H HA 0.418 4.988 4.556 0.023 0.000 0.367 51 H C -0.787 174.452 175.328 -0.150 0.000 1.206 51 H CA -1.089 54.659 56.048 -0.500 0.000 1.126 51 H CB 0.711 29.791 29.762 -1.135 0.000 1.838 51 H HN 0.416 nan 8.280 nan 0.000 0.552 52 S N 0.594 116.389 115.700 0.159 0.000 2.596 52 S HA 0.088 4.573 4.470 0.025 0.000 0.260 52 S C -0.254 174.441 174.600 0.159 0.000 1.336 52 S CA -0.636 57.660 58.200 0.160 0.000 0.993 52 S CB 0.334 63.648 63.200 0.190 0.000 0.923 52 S HN 0.675 nan 8.310 nan 0.000 0.567 53 D N 0.976 121.427 120.400 0.085 0.000 2.351 53 D HA 0.184 4.839 4.640 0.025 0.000 0.251 53 D C 0.130 176.447 176.300 0.027 0.000 1.137 53 D CA -0.293 53.745 54.000 0.062 0.000 0.879 53 D CB 0.599 41.416 40.800 0.028 0.000 1.181 53 D HN 0.503 nan 8.370 nan 0.000 0.448 54 L N 2.417 123.656 121.223 0.026 0.000 2.601 54 L HA 0.007 4.362 4.340 0.025 0.000 0.277 54 L C 0.262 177.108 176.870 -0.039 0.000 1.219 54 L CA 1.134 55.966 54.840 -0.013 0.000 0.915 54 L CB 0.233 42.282 42.059 -0.016 0.000 1.160 54 L HN 0.283 nan 8.230 nan 0.000 0.494 55 S N 3.535 119.109 115.700 -0.211 0.000 2.794 55 S HA 0.887 5.372 4.470 0.025 0.000 0.299 55 S C -1.201 173.199 174.600 -0.333 0.000 1.179 55 S CA -0.387 57.605 58.200 -0.348 0.000 0.838 55 S CB 0.914 63.806 63.200 -0.512 0.000 1.206 55 S HN 0.563 nan 8.310 nan 0.000 0.523 56 F N 0.065 119.888 119.950 -0.211 0.000 2.686 56 F HA 0.800 5.347 4.527 0.034 0.000 0.311 56 F C -0.178 175.700 175.800 0.130 0.000 1.128 56 F CA -0.914 57.031 58.000 -0.092 0.000 0.946 56 F CB 0.805 39.638 39.000 -0.278 0.000 1.336 56 F HN 0.538 nan 8.300 nan 0.000 0.457 57 S N 0.436 116.335 115.700 0.332 0.000 2.707 57 S HA 0.392 4.877 4.470 0.025 0.000 0.276 57 S C 0.796 175.401 174.600 0.010 0.000 1.179 57 S CA -0.766 57.520 58.200 0.144 0.000 0.992 57 S CB 1.297 64.547 63.200 0.084 0.000 1.030 57 S HN 0.690 nan 8.310 nan 0.000 0.554 58 K N 1.162 121.488 120.400 -0.124 0.000 2.113 58 K HA -0.153 4.182 4.320 0.025 0.000 0.208 58 K C 1.345 177.645 176.600 -0.501 0.000 1.047 58 K CA 1.904 58.008 56.287 -0.305 0.000 0.928 58 K CB -0.845 31.530 32.500 -0.210 0.000 0.716 58 K HN 0.904 nan 8.250 nan 0.000 0.446 59 D N -1.860 118.377 120.400 -0.272 0.000 2.363 59 D HA -0.161 4.494 4.640 0.025 0.000 0.226 59 D C 0.149 176.400 176.300 -0.081 0.000 1.020 59 D CA 0.117 53.999 54.000 -0.197 0.000 0.892 59 D CB -0.387 40.382 40.800 -0.053 0.000 0.900 59 D HN 0.347 nan 8.370 nan 0.000 0.531 60 W N -0.058 121.206 121.300 -0.061 0.000 1.828 60 W HA -0.277 4.396 4.660 0.021 0.000 0.253 60 W C 0.316 176.623 176.519 -0.354 0.000 1.019 60 W CA 0.392 57.581 57.345 -0.261 0.000 0.447 60 W CB -2.537 26.720 29.460 -0.338 0.000 2.033 60 W HN 0.192 nan 8.180 nan 0.000 1.268 61 S N 0.577 116.266 115.700 -0.018 0.000 2.580 61 S HA 0.614 5.099 4.470 0.025 0.000 0.274 61 S C -0.214 174.243 174.600 -0.238 0.000 1.329 61 S CA -0.601 57.538 58.200 -0.103 0.000 1.036 61 S CB 0.930 64.133 63.200 0.005 0.000 0.919 61 S HN 0.061 nan 8.310 nan 0.000 0.515 62 F N 1.615 121.351 119.950 -0.356 0.000 2.370 62 F HA 0.562 5.099 4.527 0.017 0.000 0.324 62 F C 0.211 175.661 175.800 -0.583 0.000 1.116 62 F CA -0.643 57.012 58.000 -0.575 0.000 1.123 62 F CB 0.843 39.242 39.000 -1.002 0.000 1.238 62 F HN 0.752 nan 8.300 nan 0.000 0.536 63 Y N -0.258 120.019 120.300 -0.038 0.000 2.534 63 Y HA 0.841 5.396 4.550 0.008 0.000 0.345 63 Y C -1.999 174.036 175.900 0.224 0.000 1.031 63 Y CA -1.759 56.378 58.100 0.062 0.000 1.022 63 Y CB 1.192 39.672 38.460 0.033 0.000 1.292 63 Y HN 0.466 nan 8.280 nan 0.000 0.459 64 L N 3.615 125.086 121.223 0.413 0.000 2.434 64 L HA 0.524 4.878 4.340 0.025 0.000 0.260 64 L C -1.661 175.477 176.870 0.447 0.000 0.983 64 L CA -1.079 53.973 54.840 0.354 0.000 0.820 64 L CB 2.609 44.853 42.059 0.308 0.000 1.361 64 L HN 0.743 nan 8.230 nan 0.000 0.410 65 L N 2.253 123.729 121.223 0.423 0.000 2.305 65 L HA 0.515 4.870 4.340 0.025 0.000 0.284 65 L C -1.335 175.734 176.870 0.332 0.000 1.013 65 L CA 0.105 55.227 54.840 0.470 0.000 0.819 65 L CB 0.936 43.241 42.059 0.409 0.000 1.227 65 L HN 0.287 nan 8.230 nan 0.000 0.417 66 Y N 5.261 125.714 120.300 0.255 0.000 2.387 66 Y HA 0.605 5.192 4.550 0.063 0.000 0.336 66 Y C -0.690 175.307 175.900 0.163 0.000 1.067 66 Y CA -0.231 57.960 58.100 0.153 0.000 1.114 66 Y CB 1.540 40.029 38.460 0.049 0.000 1.208 66 Y HN 0.607 nan 8.280 nan 0.000 0.458 67 Y N -0.763 119.617 120.300 0.133 0.000 2.581 67 Y HA 0.745 5.278 4.550 -0.028 0.000 0.337 67 Y C -1.081 174.895 175.900 0.127 0.000 1.108 67 Y CA -1.140 57.006 58.100 0.077 0.000 1.033 67 Y CB 1.842 40.335 38.460 0.054 0.000 1.318 67 Y HN 0.503 nan 8.280 nan 0.000 0.459 68 T N 1.328 116.018 114.554 0.225 0.000 2.923 68 T HA 0.242 4.607 4.350 0.025 0.000 0.311 68 T C -1.639 173.024 174.700 -0.061 0.000 1.183 68 T CA -0.673 61.479 62.100 0.088 0.000 1.020 68 T CB 1.703 70.544 68.868 -0.045 0.000 1.165 68 T HN 0.875 nan 8.240 nan 0.000 0.482 69 E N 2.722 122.737 120.200 -0.309 0.000 2.360 69 E HA 0.471 4.836 4.350 0.025 0.000 0.269 69 E C -0.983 175.519 176.600 -0.164 0.000 1.022 69 E CA -0.298 55.708 56.400 -0.657 0.000 0.887 69 E CB 0.350 29.675 29.700 -0.624 0.000 0.990 69 E HN 0.432 nan 8.360 nan 0.000 0.426 70 F N 0.511 120.210 119.950 -0.419 0.000 2.645 70 F HA 0.454 4.996 4.527 0.024 0.000 0.310 70 F C -1.396 174.272 175.800 -0.220 0.000 1.102 70 F CA -1.314 56.513 58.000 -0.290 0.000 0.952 70 F CB 1.307 40.059 39.000 -0.414 0.000 1.326 70 F HN 0.065 nan 8.300 nan 0.000 0.456 71 T N 3.995 118.338 114.554 -0.352 0.000 2.821 71 T HA 0.494 4.859 4.350 0.025 0.000 0.307 71 T C -2.780 171.671 174.700 -0.414 0.000 1.034 71 T CA -1.153 60.699 62.100 -0.413 0.000 0.953 71 T CB 1.071 69.837 68.868 -0.170 0.000 0.968 71 T HN 0.358 nan 8.240 nan 0.000 0.462 72 P HA 0.223 nan 4.420 nan 0.000 0.266 72 P C -0.034 177.277 177.300 0.019 0.000 1.195 72 P CA -0.170 62.807 63.100 -0.205 0.000 0.768 72 P CB 0.428 32.062 31.700 -0.110 0.000 0.838 73 T N -2.062 112.590 114.554 0.163 0.000 2.907 73 T HA 0.292 4.657 4.350 0.025 0.000 0.290 73 T C 0.858 175.642 174.700 0.140 0.000 1.066 73 T CA -0.688 61.483 62.100 0.118 0.000 1.012 73 T CB 1.658 70.588 68.868 0.103 0.000 1.184 73 T HN 0.252 nan 8.240 nan 0.000 0.522 74 E N 0.756 121.009 120.200 0.088 0.000 2.110 74 E HA -0.172 4.193 4.350 0.025 0.000 0.193 74 E C 1.730 178.377 176.600 0.079 0.000 0.988 74 E CA 1.626 58.070 56.400 0.073 0.000 0.804 74 E CB 0.002 29.728 29.700 0.044 0.000 0.745 74 E HN 0.822 nan 8.360 nan 0.000 0.458 75 K N -0.224 120.222 120.400 0.076 0.000 2.284 75 K HA 0.069 4.403 4.320 0.025 0.000 0.198 75 K C 0.391 177.027 176.600 0.060 0.000 1.048 75 K CA 0.157 56.477 56.287 0.056 0.000 0.987 75 K CB 0.225 32.746 32.500 0.035 0.000 0.800 75 K HN -0.183 nan 8.250 nan 0.000 0.486 76 D N 2.619 123.076 120.400 0.095 0.000 2.390 76 D HA 0.088 4.743 4.640 0.025 0.000 0.249 76 D C -0.380 175.951 176.300 0.051 0.000 1.144 76 D CA 0.378 54.394 54.000 0.026 0.000 0.880 76 D CB 0.959 41.793 40.800 0.057 0.000 1.182 76 D HN 0.161 nan 8.370 nan 0.000 0.451 77 E N 1.777 121.918 120.200 -0.099 0.000 2.179 77 E HA 0.315 4.680 4.350 0.025 0.000 0.275 77 E C -0.701 175.807 176.600 -0.154 0.000 0.945 77 E CA -0.572 55.834 56.400 0.011 0.000 0.792 77 E CB 1.428 31.140 29.700 0.021 0.000 1.125 77 E HN 0.349 nan 8.360 nan 0.000 0.397 78 Y N -0.027 120.434 120.300 0.268 0.000 2.524 78 Y HA 0.673 5.239 4.550 0.027 0.000 0.344 78 Y C 0.213 176.214 175.900 0.168 0.000 1.012 78 Y CA -0.713 57.496 58.100 0.183 0.000 1.068 78 Y CB 2.270 40.804 38.460 0.123 0.000 1.249 78 Y HN 0.595 nan 8.280 nan 0.000 0.468 79 A N 0.415 123.372 122.820 0.227 0.000 2.599 79 A HA 0.689 5.023 4.320 0.025 0.000 0.290 79 A C -1.913 175.712 177.584 0.070 0.000 1.101 79 A CA -0.747 51.377 52.037 0.146 0.000 0.674 79 A CB 1.144 20.200 19.000 0.095 0.000 1.277 79 A HN 0.846 nan 8.150 nan 0.000 0.419 80 c N 0.649 119.275 118.600 0.044 0.000 2.369 80 c HA 0.832 5.417 4.570 0.025 0.000 0.322 80 c C -0.107 173.966 174.090 -0.029 0.000 1.258 80 c CA -0.477 55.845 56.329 -0.012 0.000 1.487 80 c CB 0.463 42.965 42.510 -0.013 0.000 2.165 80 c HN 0.898 nan 8.230 nan 0.000 0.483 81 R N 4.751 125.212 120.500 -0.065 0.000 2.343 81 R HA 0.747 5.102 4.340 0.025 0.000 0.320 81 R C -1.606 174.621 176.300 -0.120 0.000 0.956 81 R CA -0.319 55.739 56.100 -0.071 0.000 0.836 81 R CB 1.301 31.567 30.300 -0.057 0.000 1.151 81 R HN 0.676 nan 8.270 nan 0.000 0.450 82 V N 4.680 124.529 119.914 -0.109 0.000 2.448 82 V HA 0.367 4.502 4.120 0.025 0.000 0.295 82 V C -0.541 175.492 176.094 -0.101 0.000 1.025 82 V CA -0.927 61.286 62.300 -0.146 0.000 0.859 82 V CB 1.684 33.412 31.823 -0.158 0.000 0.988 82 V HN 0.722 nan 8.190 nan 0.000 0.431 83 N N 2.669 121.306 118.700 -0.105 0.000 2.269 83 N HA 0.538 5.293 4.740 0.025 0.000 0.304 83 N C -1.287 174.216 175.510 -0.011 0.000 1.072 83 N CA -0.408 52.611 53.050 -0.052 0.000 0.802 83 N CB 1.805 40.261 38.487 -0.053 0.000 1.348 83 N HN 0.915 nan 8.380 nan 0.000 0.484 84 H N 1.446 120.454 119.070 -0.103 0.000 3.037 84 H HA 0.168 4.739 4.556 0.025 0.000 0.355 84 H C 0.118 175.423 175.328 -0.039 0.000 1.263 84 H CA -0.516 55.476 56.048 -0.093 0.000 1.129 84 H CB 1.741 31.435 29.762 -0.113 0.000 1.861 84 H HN 0.253 nan 8.280 nan 0.000 0.546 85 V N 2.606 122.196 119.914 -0.539 0.000 2.453 85 V HA -0.242 3.893 4.120 0.025 0.000 0.252 85 V C 2.175 178.208 176.094 -0.101 0.000 1.068 85 V CA 3.123 65.248 62.300 -0.293 0.000 1.070 85 V CB -0.640 30.995 31.823 -0.314 0.000 0.664 85 V HN 0.916 nan 8.190 nan 0.000 0.461 86 T N -2.143 112.429 114.554 0.030 0.000 3.113 86 T HA 0.123 4.488 4.350 0.025 0.000 0.263 86 T C 0.542 175.303 174.700 0.102 0.000 1.143 86 T CA 0.306 62.493 62.100 0.144 0.000 1.090 86 T CB -0.413 68.631 68.868 0.294 0.000 0.922 86 T HN 0.373 nan 8.240 nan 0.000 0.521 87 L N 1.294 122.565 121.223 0.080 0.000 2.307 87 L HA 0.432 4.787 4.340 0.025 0.000 0.284 87 L C 1.185 178.066 176.870 0.019 0.000 1.023 87 L CA -0.735 54.134 54.840 0.048 0.000 0.810 87 L CB 1.864 43.950 42.059 0.045 0.000 1.231 87 L HN -0.000 nan 8.230 nan 0.000 0.423 88 S N 1.134 116.843 115.700 0.015 0.000 2.371 88 S HA -0.048 4.437 4.470 0.025 0.000 0.224 88 S C 0.280 174.880 174.600 0.000 0.000 1.029 88 S CA 0.946 59.149 58.200 0.006 0.000 0.978 88 S CB 0.045 63.250 63.200 0.008 0.000 0.833 88 S HN 0.614 nan 8.310 nan 0.000 0.466 89 Q N -0.075 119.726 119.800 0.001 0.000 2.451 89 Q HA 0.494 4.849 4.340 0.025 0.000 0.281 89 Q C -2.973 173.023 176.000 -0.006 0.000 1.099 89 Q CA -2.126 53.674 55.803 -0.004 0.000 0.806 89 Q CB 0.617 29.353 28.738 -0.002 0.000 1.419 89 Q HN -0.054 nan 8.270 nan 0.000 0.427 90 P HA -0.032 nan 4.420 nan 0.000 0.265 90 P C -1.118 176.172 177.300 -0.016 0.000 1.187 90 P CA -0.069 63.018 63.100 -0.022 0.000 0.766 90 P CB 0.459 32.142 31.700 -0.030 0.000 0.820 91 K N 3.358 123.746 120.400 -0.020 0.000 2.211 91 K HA 0.439 4.774 4.320 0.025 0.000 0.275 91 K C -0.719 175.873 176.600 -0.013 0.000 1.024 91 K CA -0.420 55.861 56.287 -0.011 0.000 0.887 91 K CB 0.296 32.791 32.500 -0.008 0.000 1.084 91 K HN 0.379 nan 8.250 nan 0.000 0.463 92 I N 4.764 125.334 120.570 0.000 0.000 2.378 92 I HA 0.263 4.448 4.170 0.025 0.000 0.291 92 I C -0.837 175.297 176.117 0.029 0.000 0.992 92 I CA -1.175 60.130 61.300 0.009 0.000 1.154 92 I CB 1.899 39.905 38.000 0.010 0.000 1.315 92 I HN 0.285 nan 8.210 nan 0.000 0.448 93 V N 6.569 126.509 119.914 0.044 0.000 2.448 93 V HA 0.331 4.466 4.120 0.025 0.000 0.295 93 V C -0.007 176.150 176.094 0.106 0.000 1.025 93 V CA -0.937 61.407 62.300 0.073 0.000 0.859 93 V CB 1.771 33.645 31.823 0.084 0.000 0.988 93 V HN 0.639 nan 8.190 nan 0.000 0.431 94 K N 2.947 123.417 120.400 0.116 0.000 2.185 94 K HA 0.238 4.573 4.320 0.025 0.000 0.271 94 K C -0.637 176.108 176.600 0.242 0.000 1.013 94 K CA -0.481 55.901 56.287 0.159 0.000 0.943 94 K CB 1.187 33.754 32.500 0.112 0.000 0.998 94 K HN 0.675 nan 8.250 nan 0.000 0.468 95 W N 4.015 125.376 121.300 0.101 0.000 2.368 95 W HA 0.034 4.713 4.660 0.032 0.000 0.316 95 W C -0.528 176.064 176.519 0.122 0.000 1.375 95 W CA -0.169 57.246 57.345 0.117 0.000 1.261 95 W CB 0.294 29.833 29.460 0.131 0.000 1.298 95 W HN 0.411 nan 8.180 nan 0.000 0.539 96 D N 6.065 126.338 120.400 -0.212 0.000 2.441 96 D HA 0.138 4.793 4.640 0.025 0.000 0.231 96 D C 1.359 177.302 176.300 -0.595 0.000 1.073 96 D CA -0.434 53.358 54.000 -0.346 0.000 0.850 96 D CB 0.909 41.643 40.800 -0.110 0.000 1.062 96 D HN 0.656 nan 8.370 nan 0.000 0.524 97 R N 2.402 122.362 120.500 -0.900 0.000 2.193 97 R HA 0.013 4.368 4.340 0.025 0.000 0.213 97 R C -0.013 176.126 176.300 -0.269 0.000 1.055 97 R CA 0.588 56.237 56.100 -0.751 0.000 0.995 97 R CB 0.159 29.895 30.300 -0.941 0.000 0.893 97 R HN 0.144 nan 8.270 nan 0.000 0.459 98 D N 0.906 121.176 120.400 -0.217 0.000 2.355 98 D HA 0.002 4.656 4.640 0.025 0.000 0.218 98 D C 0.997 177.260 176.300 -0.062 0.000 1.004 98 D CA 0.209 54.146 54.000 -0.105 0.000 0.880 98 D CB 0.018 40.764 40.800 -0.089 0.000 0.911 98 D HN 0.258 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.562 119.600 -0.064 0.000 2.572 99 M HA 0.000 4.495 4.480 0.025 0.000 0.227 99 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 99 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411