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 2bsr_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 0.000 176.305 176.300 0.008 0.000 1.140 0 M CA 0.000 55.300 55.300 0.001 0.000 0.988 0 M CB 0.000 32.609 32.600 0.015 0.000 1.302 1 I N -0.048 120.522 120.570 0.001 0.000 2.330 1 I HA 0.606 4.776 4.170 -0.001 0.000 0.289 1 I C -0.700 175.451 176.117 0.058 0.000 1.001 1 I CA -0.478 60.828 61.300 0.011 0.000 1.193 1 I CB 1.483 39.466 38.000 -0.028 0.000 1.345 1 I HN 0.609 nan 8.210 nan 0.000 0.461 2 Q N 6.331 126.188 119.800 0.095 0.000 2.316 2 Q HA 0.575 4.915 4.340 -0.001 0.000 0.264 2 Q C -1.105 175.008 176.000 0.188 0.000 0.987 2 Q CA -0.771 55.138 55.803 0.175 0.000 0.852 2 Q CB 2.637 31.470 28.738 0.158 0.000 1.287 2 Q HN 0.653 nan 8.270 nan 0.000 0.448 3 R N 1.358 122.015 120.500 0.263 0.000 2.360 3 R HA 0.362 4.701 4.340 -0.001 0.000 0.318 3 R C -0.639 175.779 176.300 0.196 0.000 0.950 3 R CA -0.530 55.693 56.100 0.205 0.000 0.837 3 R CB 1.390 31.798 30.300 0.180 0.000 1.165 3 R HN 0.505 nan 8.270 nan 0.000 0.458 4 T N 4.546 119.175 114.554 0.125 0.000 2.930 4 T HA 0.124 4.473 4.350 -0.001 0.000 0.306 4 T C -1.846 172.855 174.700 0.001 0.000 1.045 4 T CA -0.976 61.146 62.100 0.035 0.000 1.134 4 T CB 0.407 69.308 68.868 0.055 0.000 0.961 4 T HN 0.365 nan 8.240 nan 0.000 0.545 5 P HA 0.271 nan 4.420 nan 0.000 0.278 5 P C -0.611 176.696 177.300 0.012 0.000 1.238 5 P CA -0.633 62.460 63.100 -0.013 0.000 0.794 5 P CB 0.936 32.439 31.700 -0.327 0.000 0.955 6 K N 2.020 122.462 120.400 0.070 0.000 2.118 6 K HA 0.524 4.843 4.320 -0.001 0.000 0.267 6 K C -0.066 176.564 176.600 0.050 0.000 0.991 6 K CA -0.704 55.620 56.287 0.061 0.000 0.916 6 K CB 0.790 33.340 32.500 0.084 0.000 1.041 6 K HN 0.404 nan 8.250 nan 0.000 0.455 7 I N 2.194 122.803 120.570 0.065 0.000 2.545 7 I HA 0.280 4.449 4.170 -0.001 0.000 0.292 7 I C -0.543 175.671 176.117 0.162 0.000 1.040 7 I CA -0.590 60.761 61.300 0.085 0.000 1.068 7 I CB 1.681 39.707 38.000 0.042 0.000 1.251 7 I HN 0.566 nan 8.210 nan 0.000 0.424 8 Q N 3.990 123.945 119.800 0.259 0.000 2.275 8 Q HA 0.465 4.805 4.340 -0.001 0.000 0.266 8 Q C -1.319 174.964 176.000 0.472 0.000 1.002 8 Q CA -0.496 55.527 55.803 0.366 0.000 0.761 8 Q CB 3.605 32.585 28.738 0.403 0.000 1.255 8 Q HN 0.490 nan 8.270 nan 0.000 0.446 9 V N 5.291 125.444 119.914 0.398 0.000 2.384 9 V HA 0.717 4.837 4.120 -0.001 0.000 0.287 9 V C -1.678 174.702 176.094 0.476 0.000 1.020 9 V CA -0.135 62.330 62.300 0.275 0.000 0.850 9 V CB 0.594 32.535 31.823 0.196 0.000 0.987 9 V HN 0.720 nan 8.190 nan 0.000 0.436 10 Y N 2.646 123.050 120.300 0.173 0.000 2.725 10 Y HA 0.817 5.366 4.550 -0.001 0.000 0.333 10 Y C -0.390 175.541 175.900 0.053 0.000 1.242 10 Y CA -0.858 57.409 58.100 0.278 0.000 1.059 10 Y CB 0.876 39.474 38.460 0.230 0.000 1.306 10 Y HN 0.609 nan 8.280 nan 0.000 0.454 11 S N 0.391 116.268 115.700 0.295 0.000 2.608 11 S HA 0.443 4.913 4.470 -0.001 0.000 0.291 11 S C 0.712 175.441 174.600 0.215 0.000 1.146 11 S CA -0.578 57.710 58.200 0.146 0.000 1.043 11 S CB 2.143 65.537 63.200 0.323 0.000 1.037 11 S HN 1.009 nan 8.310 nan 0.000 0.520 12 R N 0.499 121.061 120.500 0.103 0.000 2.092 12 R HA -0.030 4.309 4.340 -0.001 0.000 0.231 12 R C 0.037 176.201 176.300 -0.226 0.000 1.119 12 R CA 1.193 57.242 56.100 -0.086 0.000 0.970 12 R CB -0.103 30.066 30.300 -0.219 0.000 0.864 12 R HN 0.771 nan 8.270 nan 0.000 0.440 13 H N -0.895 118.284 119.070 0.183 0.000 2.797 13 H HA 0.348 4.903 4.556 -0.000 0.000 0.372 13 H C -2.430 173.001 175.328 0.171 0.000 1.168 13 H CA -2.803 53.331 56.048 0.143 0.000 1.163 13 H CB 1.541 31.369 29.762 0.110 0.000 1.778 13 H HN -0.040 nan 8.280 nan 0.000 0.551 14 P HA 0.008 nan 4.420 nan 0.000 0.261 14 P C -0.446 176.986 177.300 0.221 0.000 1.183 14 P CA 0.105 63.337 63.100 0.221 0.000 0.761 14 P CB 0.218 32.008 31.700 0.151 0.000 0.785 15 A N 3.656 126.644 122.820 0.279 0.000 2.561 15 A HA 0.064 4.383 4.320 -0.001 0.000 0.234 15 A C 0.404 178.080 177.584 0.154 0.000 1.055 15 A CA 0.574 52.781 52.037 0.284 0.000 0.756 15 A CB -0.356 18.904 19.000 0.433 0.000 0.986 15 A HN 0.620 nan 8.150 nan 0.000 0.505 16 E N 2.406 122.666 120.200 0.099 0.000 2.542 16 E HA 0.103 4.453 4.350 -0.001 0.000 0.298 16 E C -1.072 175.541 176.600 0.023 0.000 0.980 16 E CA -0.706 55.724 56.400 0.051 0.000 0.792 16 E CB 0.329 30.045 29.700 0.027 0.000 1.463 16 E HN 0.802 nan 8.360 nan 0.000 0.389 17 N N 1.831 120.558 118.700 0.045 0.000 2.219 17 N HA -0.058 4.681 4.740 -0.001 0.000 0.263 17 N C 1.096 176.607 175.510 0.001 0.000 1.269 17 N CA 1.958 55.028 53.050 0.035 0.000 0.831 17 N CB 0.814 39.330 38.487 0.050 0.000 1.059 17 N HN 0.923 nan 8.380 nan 0.000 0.475 18 G N 0.932 109.721 108.800 -0.018 0.000 2.225 18 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.254 18 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.254 18 G C 0.209 175.075 174.900 -0.056 0.000 0.988 18 G CA 0.625 45.707 45.100 -0.029 0.000 0.625 18 G HN 0.672 nan 8.290 nan 0.000 0.527 19 K N 1.181 121.536 120.400 -0.075 0.000 2.235 19 K HA 0.595 4.915 4.320 -0.001 0.000 0.266 19 K C 0.582 177.088 176.600 -0.156 0.000 0.980 19 K CA -0.020 56.215 56.287 -0.086 0.000 0.849 19 K CB 1.097 33.564 32.500 -0.055 0.000 1.098 19 K HN 0.138 nan 8.250 nan 0.000 0.445 20 S N 3.227 118.840 115.700 -0.145 0.000 2.558 20 S HA 0.031 4.501 4.470 -0.001 0.000 0.288 20 S C -0.249 174.245 174.600 -0.177 0.000 1.318 20 S CA 0.045 58.126 58.200 -0.199 0.000 1.056 20 S CB 0.150 63.271 63.200 -0.132 0.000 0.853 20 S HN 0.816 nan 8.310 nan 0.000 0.505 21 N N 1.596 120.122 118.700 -0.290 0.000 3.522 21 N HA 0.500 5.239 4.740 -0.001 0.000 0.328 21 N C -2.069 173.425 175.510 -0.027 0.000 1.623 21 N CA -0.506 52.513 53.050 -0.052 0.000 0.812 21 N CB 0.653 39.056 38.487 -0.140 0.000 2.008 21 N HN 0.521 nan 8.380 nan 0.000 0.601 22 F N 0.963 121.070 119.950 0.262 0.000 2.547 22 F HA 0.471 4.998 4.527 -0.001 0.000 0.316 22 F C -0.284 175.537 175.800 0.035 0.000 1.121 22 F CA -0.716 57.404 58.000 0.201 0.000 0.911 22 F CB 1.632 40.657 39.000 0.041 0.000 1.179 22 F HN 0.214 nan 8.300 nan 0.000 0.443 23 L N 5.194 126.227 121.223 -0.317 0.000 2.275 23 L HA 0.547 4.887 4.340 -0.001 0.000 0.288 23 L C -0.947 175.666 176.870 -0.430 0.000 1.046 23 L CA -0.208 54.104 54.840 -0.880 0.000 0.805 23 L CB 0.394 41.458 42.059 -1.658 0.000 1.193 23 L HN 0.458 nan 8.230 nan 0.000 0.426 24 N N 3.727 122.116 118.700 -0.518 0.000 2.314 24 N HA 0.416 5.156 4.740 -0.001 0.000 0.304 24 N C -1.489 173.772 175.510 -0.415 0.000 1.073 24 N CA -0.334 52.445 53.050 -0.452 0.000 0.822 24 N CB 1.934 39.962 38.487 -0.764 0.000 1.280 24 N HN 0.633 nan 8.380 nan 0.000 0.489 25 c N 3.430 121.983 118.600 -0.079 0.000 2.386 25 c HA 0.393 4.963 4.570 -0.001 0.000 0.318 25 c C -0.993 173.259 174.090 0.269 0.000 1.128 25 c CA -0.761 55.604 56.329 0.060 0.000 1.438 25 c CB -1.444 41.077 42.510 0.017 0.000 1.987 25 c HN 0.672 nan 8.230 nan 0.000 0.426 26 Y N 6.347 126.781 120.300 0.223 0.000 2.341 26 Y HA 0.587 5.137 4.550 0.000 0.000 0.340 26 Y C -0.066 175.989 175.900 0.259 0.000 0.997 26 Y CA -0.435 57.846 58.100 0.301 0.000 1.149 26 Y CB 1.217 39.910 38.460 0.388 0.000 1.171 26 Y HN 0.630 nan 8.280 nan 0.000 0.494 27 V N 3.805 123.670 119.914 -0.081 0.000 2.448 27 V HA 0.911 5.031 4.120 -0.001 0.000 0.295 27 V C -0.501 175.574 176.094 -0.032 0.000 1.025 27 V CA -0.290 61.969 62.300 -0.068 0.000 0.859 27 V CB 0.740 32.500 31.823 -0.105 0.000 0.988 27 V HN 0.842 nan 8.190 nan 0.000 0.431 28 S N 1.981 117.702 115.700 0.035 0.000 2.705 28 S HA 0.858 5.328 4.470 -0.001 0.000 0.280 28 S C 0.760 175.487 174.600 0.212 0.000 1.174 28 S CA -0.041 58.215 58.200 0.093 0.000 0.823 28 S CB 1.175 64.269 63.200 -0.177 0.000 1.162 28 S HN 2.596 nan 8.310 nan 0.000 0.487 29 G N 0.310 109.170 108.800 0.100 0.000 2.187 29 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.261 29 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.261 29 G C -0.187 174.785 174.900 0.121 0.000 1.000 29 G CA 0.920 46.072 45.100 0.086 0.000 0.718 29 G HN 1.581 nan 8.290 nan 0.000 0.519 30 F N -1.530 118.471 119.950 0.084 0.000 2.483 30 F HA 0.908 5.434 4.527 -0.002 0.000 0.329 30 F C -0.005 175.952 175.800 0.261 0.000 1.064 30 F CA -1.974 56.052 58.000 0.044 0.000 0.986 30 F CB 1.356 40.223 39.000 -0.221 0.000 1.218 30 F HN 0.190 nan 8.300 nan 0.000 0.484 31 H N 0.939 120.245 119.070 0.393 0.000 3.129 31 H HA 0.346 4.901 4.556 -0.001 0.000 0.342 31 H C -2.927 172.678 175.328 0.462 0.000 1.092 31 H CA -1.489 54.811 56.048 0.419 0.000 1.310 31 H CB 2.627 32.492 29.762 0.173 0.000 1.932 31 H HN 0.523 nan 8.280 nan 0.000 0.507 32 P HA 0.011 nan 4.420 nan 0.000 0.275 32 P C 0.472 177.916 177.300 0.240 0.000 1.270 32 P CA -0.074 63.111 63.100 0.141 0.000 0.791 32 P CB 0.839 32.610 31.700 0.118 0.000 1.089 33 S N -2.227 113.386 115.700 -0.145 0.000 2.481 33 S HA -0.052 4.417 4.470 -0.001 0.000 0.231 33 S C 0.486 175.090 174.600 0.008 0.000 0.996 33 S CA 0.234 58.253 58.200 -0.301 0.000 0.942 33 S CB -0.890 61.656 63.200 -1.089 0.000 0.768 33 S HN 0.372 nan 8.310 nan 0.000 0.520 34 D N 1.838 122.235 120.400 -0.005 0.000 2.412 34 D HA 0.336 4.975 4.640 -0.001 0.000 0.257 34 D C -0.378 175.927 176.300 0.007 0.000 1.217 34 D CA 0.582 54.561 54.000 -0.035 0.000 0.897 34 D CB 0.723 41.475 40.800 -0.079 0.000 1.132 34 D HN 0.397 nan 8.370 nan 0.000 0.493 35 I N 0.936 121.483 120.570 -0.039 0.000 2.787 35 I HA 0.071 4.241 4.170 -0.001 0.000 0.294 35 I C -1.397 174.640 176.117 -0.133 0.000 1.365 35 I CA -0.632 60.612 61.300 -0.093 0.000 1.029 35 I CB 2.325 40.153 38.000 -0.286 0.000 1.313 35 I HN 0.017 nan 8.210 nan 0.000 0.431 36 E N 6.083 126.191 120.200 -0.154 0.000 2.158 36 E HA 0.546 4.896 4.350 -0.001 0.000 0.271 36 E C -1.431 175.005 176.600 -0.273 0.000 0.911 36 E CA -0.472 55.829 56.400 -0.166 0.000 0.767 36 E CB 2.566 32.199 29.700 -0.111 0.000 1.120 36 E HN 0.319 nan 8.360 nan 0.000 0.405 37 V N 3.567 123.241 119.914 -0.400 0.000 2.638 37 V HA 0.388 4.508 4.120 -0.001 0.000 0.306 37 V C -0.582 175.259 176.094 -0.421 0.000 1.052 37 V CA -0.841 61.102 62.300 -0.596 0.000 0.885 37 V CB 2.325 33.328 31.823 -1.366 0.000 0.999 37 V HN 0.539 nan 8.190 nan 0.000 0.424 38 D N 3.641 123.881 120.400 -0.266 0.000 2.819 38 D HA 0.575 5.215 4.640 -0.001 0.000 0.232 38 D C -0.969 175.269 176.300 -0.104 0.000 1.160 38 D CA -0.333 53.585 54.000 -0.136 0.000 0.858 38 D CB 2.982 43.731 40.800 -0.084 0.000 1.610 38 D HN 0.291 nan 8.370 nan 0.000 0.481 39 L N 1.782 122.969 121.223 -0.060 0.000 2.309 39 L HA 0.554 4.893 4.340 -0.001 0.000 0.282 39 L C -0.344 176.523 176.870 -0.005 0.000 1.036 39 L CA -0.707 54.105 54.840 -0.046 0.000 0.806 39 L CB 1.221 43.237 42.059 -0.072 0.000 1.220 39 L HN 0.125 nan 8.230 nan 0.000 0.429 40 L N 3.068 124.309 121.223 0.030 0.000 2.370 40 L HA 0.569 4.909 4.340 -0.001 0.000 0.266 40 L C -0.507 176.412 176.870 0.082 0.000 1.002 40 L CA -0.767 54.098 54.840 0.042 0.000 0.818 40 L CB 2.295 44.362 42.059 0.013 0.000 1.325 40 L HN 0.510 nan 8.230 nan 0.000 0.418 41 K N 2.999 123.411 120.400 0.019 0.000 2.507 41 K HA 0.289 4.609 4.320 -0.001 0.000 0.253 41 K C -0.637 175.878 176.600 -0.142 0.000 0.969 41 K CA -0.425 55.779 56.287 -0.140 0.000 0.908 41 K CB 0.558 33.056 32.500 -0.003 0.000 1.127 41 K HN 0.693 nan 8.250 nan 0.000 0.437 42 N N 3.349 121.938 118.700 -0.185 0.000 2.727 42 N HA -0.200 4.539 4.740 -0.001 0.000 0.251 42 N C 0.554 176.031 175.510 -0.055 0.000 1.040 42 N CA 1.335 54.322 53.050 -0.107 0.000 0.712 42 N CB -1.360 37.069 38.487 -0.096 0.000 0.912 42 N HN 1.113 nan 8.380 nan 0.000 0.545 43 G N -1.294 107.482 108.800 -0.040 0.000 2.257 43 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.267 43 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.267 43 G C -0.110 174.780 174.900 -0.016 0.000 0.984 43 G CA 0.913 46.001 45.100 -0.021 0.000 0.626 43 G HN 0.495 nan 8.290 nan 0.000 0.540 44 E N 0.449 120.639 120.200 -0.018 0.000 2.231 44 E HA 0.411 4.760 4.350 -0.001 0.000 0.277 44 E C 0.609 177.208 176.600 -0.001 0.000 0.999 44 E CA -0.853 55.541 56.400 -0.009 0.000 0.827 44 E CB 1.297 30.992 29.700 -0.008 0.000 1.101 44 E HN 0.470 nan 8.360 nan 0.000 0.393 45 R N 2.581 123.080 120.500 -0.002 0.000 2.590 45 R HA 0.180 4.520 4.340 -0.001 0.000 0.274 45 R C -0.151 176.155 176.300 0.009 0.000 1.061 45 R CA -0.112 55.988 56.100 -0.000 0.000 1.081 45 R CB 0.324 30.621 30.300 -0.006 0.000 0.984 45 R HN 0.466 nan 8.270 nan 0.000 0.448 46 I N 3.397 123.974 120.570 0.012 0.000 2.353 46 I HA 0.167 4.336 4.170 -0.001 0.000 0.293 46 I C 0.515 176.636 176.117 0.007 0.000 0.992 46 I CA -0.401 60.910 61.300 0.017 0.000 1.268 46 I CB 1.707 39.719 38.000 0.020 0.000 1.387 46 I HN 0.613 nan 8.210 nan 0.000 0.478 47 E N 4.853 125.057 120.200 0.007 0.000 2.351 47 E HA 0.217 4.566 4.350 -0.001 0.000 0.255 47 E C -0.417 176.179 176.600 -0.006 0.000 1.188 47 E CA -0.771 55.630 56.400 0.002 0.000 0.940 47 E CB 0.461 30.163 29.700 0.003 0.000 1.094 47 E HN 0.325 nan 8.360 nan 0.000 0.474 48 K N -0.171 120.222 120.400 -0.012 0.000 4.007 48 K HA -0.176 4.144 4.320 -0.001 0.000 0.279 48 K C -1.474 175.097 176.600 -0.048 0.000 0.919 48 K CA -0.036 56.235 56.287 -0.026 0.000 0.800 48 K CB -1.266 31.224 32.500 -0.017 0.000 1.572 48 K HN 0.141 nan 8.250 nan 0.000 0.443 49 V N 1.709 121.588 119.914 -0.058 0.000 2.540 49 V HA 0.260 4.379 4.120 -0.001 0.000 0.302 49 V C 0.381 176.361 176.094 -0.190 0.000 1.035 49 V CA -0.674 61.569 62.300 -0.095 0.000 0.873 49 V CB 1.910 33.734 31.823 0.002 0.000 0.992 49 V HN 0.329 nan 8.190 nan 0.000 0.428 50 E N 2.938 122.855 120.200 -0.471 0.000 2.243 50 E HA 0.750 5.100 4.350 -0.001 0.000 0.260 50 E C -1.333 174.765 176.600 -0.837 0.000 0.985 50 E CA -0.798 55.198 56.400 -0.674 0.000 0.858 50 E CB 2.314 31.579 29.700 -0.725 0.000 1.210 50 E HN 0.970 nan 8.360 nan 0.000 0.411 51 H N -2.549 116.176 119.070 -0.575 0.000 3.046 51 H HA 0.352 4.908 4.556 -0.000 0.000 0.361 51 H C -0.872 174.374 175.328 -0.137 0.000 1.235 51 H CA -1.049 54.694 56.048 -0.507 0.000 1.146 51 H CB 0.690 29.766 29.762 -1.142 0.000 1.859 51 H HN 0.424 nan 8.280 nan 0.000 0.548 52 S N 0.999 116.815 115.700 0.192 0.000 2.589 52 S HA 0.129 4.599 4.470 -0.001 0.000 0.265 52 S C -0.260 174.459 174.600 0.198 0.000 1.342 52 S CA -0.688 57.629 58.200 0.194 0.000 1.005 52 S CB 0.478 63.818 63.200 0.234 0.000 0.909 52 S HN 0.674 nan 8.310 nan 0.000 0.555 53 D N 0.941 121.417 120.400 0.127 0.000 2.345 53 D HA 0.178 4.817 4.640 -0.001 0.000 0.247 53 D C 0.262 176.602 176.300 0.067 0.000 1.108 53 D CA -0.374 53.686 54.000 0.100 0.000 0.894 53 D CB 0.749 41.583 40.800 0.057 0.000 1.203 53 D HN 0.515 nan 8.370 nan 0.000 0.430 54 L N 2.081 123.330 121.223 0.044 0.000 2.653 54 L HA -0.048 4.292 4.340 -0.001 0.000 0.288 54 L C 0.165 177.025 176.870 -0.017 0.000 1.243 54 L CA 1.177 56.020 54.840 0.005 0.000 0.906 54 L CB 0.209 42.240 42.059 -0.047 0.000 1.154 54 L HN 0.289 nan 8.230 nan 0.000 0.498 55 S N 3.552 119.154 115.700 -0.162 0.000 2.671 55 S HA 0.883 5.352 4.470 -0.001 0.000 0.277 55 S C -1.209 173.116 174.600 -0.459 0.000 1.165 55 S CA -0.459 57.499 58.200 -0.403 0.000 0.822 55 S CB 0.957 63.782 63.200 -0.624 0.000 1.150 55 S HN 0.594 nan 8.310 nan 0.000 0.479 56 F N -0.449 119.272 119.950 -0.382 0.000 2.631 56 F HA 0.821 5.349 4.527 0.001 0.000 0.308 56 F C -0.233 175.579 175.800 0.020 0.000 1.097 56 F CA -0.900 56.954 58.000 -0.244 0.000 0.952 56 F CB 0.836 39.658 39.000 -0.297 0.000 1.307 56 F HN 0.390 nan 8.300 nan 0.000 0.450 57 S N 0.880 116.785 115.700 0.341 0.000 2.661 57 S HA 0.278 4.747 4.470 -0.001 0.000 0.265 57 S C 0.982 175.613 174.600 0.052 0.000 1.225 57 S CA -0.839 57.488 58.200 0.212 0.000 0.986 57 S CB 1.049 64.354 63.200 0.174 0.000 1.008 57 S HN 0.727 nan 8.310 nan 0.000 0.565 58 K N 0.965 121.322 120.400 -0.071 0.000 2.152 58 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 58 K C 0.833 177.196 176.600 -0.395 0.000 1.048 58 K CA 1.594 57.737 56.287 -0.241 0.000 0.933 58 K CB -0.295 32.107 32.500 -0.162 0.000 0.721 58 K HN 0.627 nan 8.250 nan 0.000 0.447 59 D N -1.376 118.906 120.400 -0.196 0.000 2.325 59 D HA -0.103 4.536 4.640 -0.001 0.000 0.234 59 D C -0.198 176.107 176.300 0.009 0.000 1.122 59 D CA -0.175 53.755 54.000 -0.117 0.000 0.850 59 D CB -0.560 40.233 40.800 -0.012 0.000 0.921 59 D HN 0.385 nan 8.370 nan 0.000 0.513 60 W N 0.075 121.325 121.300 -0.083 0.000 1.839 60 W HA -0.309 4.351 4.660 0.000 0.000 0.248 60 W C 0.521 176.798 176.519 -0.404 0.000 0.999 60 W CA 0.559 57.721 57.345 -0.305 0.000 0.444 60 W CB -2.382 26.840 29.460 -0.397 0.000 2.008 60 W HN 0.216 nan 8.180 nan 0.000 1.324 61 S N 0.795 116.480 115.700 -0.025 0.000 2.576 61 S HA 0.512 4.981 4.470 -0.001 0.000 0.276 61 S C -0.131 174.322 174.600 -0.245 0.000 1.339 61 S CA -0.569 57.569 58.200 -0.103 0.000 1.039 61 S CB 0.709 63.908 63.200 -0.001 0.000 0.902 61 S HN 0.065 nan 8.310 nan 0.000 0.516 62 F N 1.838 121.571 119.950 -0.362 0.000 2.370 62 F HA 0.551 5.077 4.527 -0.002 0.000 0.324 62 F C 0.259 175.673 175.800 -0.643 0.000 1.116 62 F CA -0.565 57.061 58.000 -0.623 0.000 1.123 62 F CB 0.702 39.109 39.000 -0.987 0.000 1.238 62 F HN 0.753 nan 8.300 nan 0.000 0.536 63 Y N -0.234 120.054 120.300 -0.021 0.000 2.544 63 Y HA 0.838 5.388 4.550 -0.001 0.000 0.342 63 Y C -2.038 174.006 175.900 0.240 0.000 1.062 63 Y CA -2.016 56.129 58.100 0.076 0.000 1.023 63 Y CB 1.059 39.536 38.460 0.028 0.000 1.308 63 Y HN 0.487 nan 8.280 nan 0.000 0.457 64 L N 3.533 125.048 121.223 0.488 0.000 2.465 64 L HA 0.554 4.893 4.340 -0.001 0.000 0.257 64 L C -1.764 175.416 176.870 0.516 0.000 0.988 64 L CA -1.123 53.991 54.840 0.456 0.000 0.827 64 L CB 2.697 45.005 42.059 0.415 0.000 1.397 64 L HN 0.737 nan 8.230 nan 0.000 0.410 65 L N 1.829 123.337 121.223 0.475 0.000 2.319 65 L HA 0.546 4.886 4.340 -0.001 0.000 0.281 65 L C -1.476 175.626 176.870 0.387 0.000 1.005 65 L CA 0.015 55.160 54.840 0.508 0.000 0.828 65 L CB 0.990 43.307 42.059 0.430 0.000 1.227 65 L HN 0.258 nan 8.230 nan 0.000 0.415 66 Y N 5.503 125.965 120.300 0.269 0.000 2.342 66 Y HA 0.620 5.170 4.550 -0.000 0.000 0.334 66 Y C -0.498 175.493 175.900 0.152 0.000 1.067 66 Y CA -0.171 58.014 58.100 0.141 0.000 1.128 66 Y CB 1.345 39.828 38.460 0.037 0.000 1.200 66 Y HN 0.605 nan 8.280 nan 0.000 0.464 67 Y N -0.920 119.446 120.300 0.110 0.000 2.625 67 Y HA 0.845 5.394 4.550 -0.001 0.000 0.338 67 Y C -0.869 175.069 175.900 0.063 0.000 1.123 67 Y CA -1.474 56.657 58.100 0.051 0.000 1.046 67 Y CB 1.922 40.421 38.460 0.065 0.000 1.299 67 Y HN 0.479 nan 8.280 nan 0.000 0.464 68 T N 0.777 115.445 114.554 0.191 0.000 3.225 68 T HA 0.185 4.535 4.350 -0.001 0.000 0.356 68 T C -1.839 172.828 174.700 -0.054 0.000 1.460 68 T CA -0.711 61.419 62.100 0.050 0.000 1.126 68 T CB 1.422 70.238 68.868 -0.086 0.000 1.321 68 T HN 0.923 nan 8.240 nan 0.000 0.478 69 E N 3.083 123.149 120.200 -0.225 0.000 2.373 69 E HA 0.546 4.896 4.350 -0.001 0.000 0.267 69 E C -0.818 175.694 176.600 -0.146 0.000 1.032 69 E CA -0.356 55.690 56.400 -0.590 0.000 0.889 69 E CB 0.406 29.718 29.700 -0.646 0.000 0.984 69 E HN 0.438 nan 8.360 nan 0.000 0.425 70 F N 0.095 119.772 119.950 -0.455 0.000 2.713 70 F HA 0.454 4.981 4.527 -0.000 0.000 0.311 70 F C -1.578 174.072 175.800 -0.250 0.000 1.141 70 F CA -1.240 56.564 58.000 -0.327 0.000 0.939 70 F CB 1.294 40.010 39.000 -0.472 0.000 1.325 70 F HN 0.118 nan 8.300 nan 0.000 0.453 71 T N 4.045 118.348 114.554 -0.418 0.000 2.991 71 T HA 0.440 4.789 4.350 -0.001 0.000 0.347 71 T C -2.725 171.793 174.700 -0.302 0.000 1.122 71 T CA -1.005 60.833 62.100 -0.437 0.000 1.062 71 T CB 1.088 69.848 68.868 -0.181 0.000 1.043 71 T HN 0.521 nan 8.240 nan 0.000 0.491 72 P HA 0.301 nan 4.420 nan 0.000 0.271 72 P C -0.231 177.143 177.300 0.124 0.000 1.233 72 P CA -0.107 63.014 63.100 0.035 0.000 0.789 72 P CB 0.737 32.495 31.700 0.097 0.000 0.951 73 T N -3.659 111.038 114.554 0.239 0.000 2.787 73 T HA 0.263 4.612 4.350 -0.001 0.000 0.297 73 T C 0.651 175.449 174.700 0.164 0.000 1.221 73 T CA -0.491 61.699 62.100 0.150 0.000 1.006 73 T CB 1.521 70.459 68.868 0.118 0.000 1.328 73 T HN 0.266 nan 8.240 nan 0.000 0.509 74 E N 0.189 120.449 120.200 0.101 0.000 2.358 74 E HA 0.060 4.410 4.350 -0.001 0.000 0.195 74 E C 1.709 178.351 176.600 0.070 0.000 1.010 74 E CA 1.193 57.640 56.400 0.079 0.000 0.856 74 E CB -0.078 29.651 29.700 0.047 0.000 0.795 74 E HN 0.706 nan 8.360 nan 0.000 0.504 75 K N -0.582 119.860 120.400 0.069 0.000 2.108 75 K HA 0.081 4.400 4.320 -0.001 0.000 0.204 75 K C 0.317 176.938 176.600 0.034 0.000 1.036 75 K CA 0.359 56.672 56.287 0.043 0.000 0.965 75 K CB -0.258 32.260 32.500 0.030 0.000 0.804 75 K HN -0.124 nan 8.250 nan 0.000 0.454 76 D N 2.495 122.920 120.400 0.041 0.000 2.472 76 D HA 0.004 4.644 4.640 -0.001 0.000 0.237 76 D C -0.300 175.944 176.300 -0.094 0.000 1.141 76 D CA 0.731 54.693 54.000 -0.063 0.000 0.875 76 D CB 0.662 41.419 40.800 -0.073 0.000 1.192 76 D HN 0.252 nan 8.370 nan 0.000 0.450 77 E N 1.643 121.693 120.200 -0.249 0.000 2.183 77 E HA 0.328 4.677 4.350 -0.001 0.000 0.271 77 E C -0.750 175.640 176.600 -0.350 0.000 0.919 77 E CA -0.618 55.701 56.400 -0.136 0.000 0.781 77 E CB 1.409 31.072 29.700 -0.061 0.000 1.140 77 E HN 0.324 nan 8.360 nan 0.000 0.402 78 Y N 0.108 120.555 120.300 0.244 0.000 2.462 78 Y HA 0.636 5.185 4.550 -0.001 0.000 0.346 78 Y C 0.103 176.096 175.900 0.154 0.000 0.976 78 Y CA -0.699 57.488 58.100 0.145 0.000 1.044 78 Y CB 2.333 40.821 38.460 0.046 0.000 1.230 78 Y HN 0.640 nan 8.280 nan 0.000 0.455 79 A N 0.793 123.740 122.820 0.211 0.000 2.602 79 A HA 0.725 5.045 4.320 -0.001 0.000 0.290 79 A C -1.821 175.798 177.584 0.059 0.000 1.114 79 A CA -0.757 51.362 52.037 0.138 0.000 0.683 79 A CB 1.222 20.278 19.000 0.093 0.000 1.281 79 A HN 0.825 nan 8.150 nan 0.000 0.416 80 c N 0.586 119.208 118.600 0.037 0.000 2.408 80 c HA 0.844 5.414 4.570 -0.001 0.000 0.321 80 c C -0.104 173.966 174.090 -0.034 0.000 1.245 80 c CA -0.468 55.849 56.329 -0.020 0.000 1.523 80 c CB 0.544 43.042 42.510 -0.020 0.000 2.178 80 c HN 0.897 nan 8.230 nan 0.000 0.488 81 R N 4.797 125.254 120.500 -0.071 0.000 2.393 81 R HA 0.764 5.103 4.340 -0.001 0.000 0.315 81 R C -1.623 174.603 176.300 -0.123 0.000 0.952 81 R CA -0.306 55.750 56.100 -0.073 0.000 0.842 81 R CB 1.309 31.575 30.300 -0.057 0.000 1.163 81 R HN 0.666 nan 8.270 nan 0.000 0.450 82 V N 4.115 123.961 119.914 -0.113 0.000 2.628 82 V HA 0.439 4.558 4.120 -0.001 0.000 0.306 82 V C -0.285 175.748 176.094 -0.102 0.000 1.045 82 V CA -0.885 61.324 62.300 -0.152 0.000 0.905 82 V CB 2.046 33.763 31.823 -0.176 0.000 0.997 82 V HN 0.834 nan 8.190 nan 0.000 0.436 83 N N 2.101 120.738 118.700 -0.105 0.000 2.296 83 N HA 0.504 5.244 4.740 -0.001 0.000 0.294 83 N C -1.624 173.884 175.510 -0.003 0.000 1.033 83 N CA -0.516 52.503 53.050 -0.052 0.000 0.839 83 N CB 1.772 40.221 38.487 -0.063 0.000 1.395 83 N HN 0.810 nan 8.380 nan 0.000 0.479 84 H N 1.601 120.612 119.070 -0.099 0.000 3.085 84 H HA 0.034 4.589 4.556 -0.000 0.000 0.356 84 H C 0.381 175.689 175.328 -0.034 0.000 1.178 84 H CA -0.410 55.588 56.048 -0.084 0.000 1.214 84 H CB 2.114 31.813 29.762 -0.105 0.000 1.881 84 H HN 0.344 nan 8.280 nan 0.000 0.538 85 V N 3.878 123.547 119.914 -0.409 0.000 2.428 85 V HA -0.275 3.844 4.120 -0.001 0.000 0.255 85 V C 2.039 178.102 176.094 -0.052 0.000 1.080 85 V CA 3.288 65.458 62.300 -0.216 0.000 1.083 85 V CB -0.645 31.028 31.823 -0.251 0.000 0.665 85 V HN 0.916 nan 8.190 nan 0.000 0.461 86 T N -2.144 112.465 114.554 0.092 0.000 3.113 86 T HA 0.112 4.462 4.350 -0.001 0.000 0.263 86 T C 0.620 175.389 174.700 0.115 0.000 1.143 86 T CA 0.342 62.544 62.100 0.171 0.000 1.090 86 T CB -0.460 68.590 68.868 0.303 0.000 0.922 86 T HN 0.409 nan 8.240 nan 0.000 0.521 87 L N 2.631 123.911 121.223 0.094 0.000 2.265 87 L HA 0.343 4.682 4.340 -0.001 0.000 0.289 87 L C 1.436 178.320 176.870 0.023 0.000 1.033 87 L CA -0.708 54.164 54.840 0.054 0.000 0.814 87 L CB 1.533 43.621 42.059 0.049 0.000 1.203 87 L HN 0.214 nan 8.230 nan 0.000 0.423 88 S N 1.811 117.522 115.700 0.019 0.000 2.469 88 S HA -0.109 4.361 4.470 -0.001 0.000 0.238 88 S C 0.447 175.049 174.600 0.002 0.000 0.998 88 S CA 0.370 58.576 58.200 0.009 0.000 0.957 88 S CB -0.290 62.916 63.200 0.010 0.000 0.764 88 S HN 0.773 nan 8.310 nan 0.000 0.514 89 Q N -1.151 118.651 119.800 0.003 0.000 2.647 89 Q HA 0.431 4.771 4.340 -0.001 0.000 0.283 89 Q C -3.655 172.341 176.000 -0.006 0.000 0.943 89 Q CA -2.148 53.653 55.803 -0.004 0.000 0.813 89 Q CB 0.162 28.898 28.738 -0.003 0.000 1.477 89 Q HN -0.080 nan 8.270 nan 0.000 0.393 90 P HA -0.017 nan 4.420 nan 0.000 0.261 90 P C -1.172 176.118 177.300 -0.018 0.000 1.183 90 P CA 0.345 63.432 63.100 -0.023 0.000 0.761 90 P CB 0.368 32.052 31.700 -0.028 0.000 0.785 91 K N 4.073 124.460 120.400 -0.022 0.000 2.183 91 K HA 0.442 4.762 4.320 -0.001 0.000 0.274 91 K C -0.699 175.890 176.600 -0.017 0.000 1.009 91 K CA -0.471 55.808 56.287 -0.014 0.000 0.888 91 K CB 0.404 32.897 32.500 -0.013 0.000 1.078 91 K HN 0.388 nan 8.250 nan 0.000 0.459 92 I N 4.828 125.397 120.570 -0.003 0.000 2.382 92 I HA 0.222 4.392 4.170 -0.001 0.000 0.286 92 I C -0.934 175.197 176.117 0.024 0.000 1.002 92 I CA -1.154 60.149 61.300 0.004 0.000 1.135 92 I CB 1.937 39.941 38.000 0.006 0.000 1.288 92 I HN 0.267 nan 8.210 nan 0.000 0.448 93 V N 6.791 126.727 119.914 0.037 0.000 2.357 93 V HA 0.303 4.423 4.120 -0.001 0.000 0.284 93 V C 0.197 176.351 176.094 0.101 0.000 1.018 93 V CA -0.895 61.444 62.300 0.066 0.000 0.841 93 V CB 1.403 33.272 31.823 0.077 0.000 0.991 93 V HN 0.640 nan 8.190 nan 0.000 0.437 94 K N 3.295 123.759 120.400 0.106 0.000 2.237 94 K HA 0.186 4.506 4.320 -0.001 0.000 0.270 94 K C -0.412 176.326 176.600 0.230 0.000 1.015 94 K CA -0.409 55.967 56.287 0.147 0.000 0.949 94 K CB 1.039 33.599 32.500 0.099 0.000 0.976 94 K HN 0.670 nan 8.250 nan 0.000 0.472 95 W N 3.404 124.759 121.300 0.092 0.000 2.218 95 W HA 0.067 4.726 4.660 -0.001 0.000 0.326 95 W C -0.500 176.089 176.519 0.117 0.000 1.276 95 W CA -0.020 57.393 57.345 0.113 0.000 1.210 95 W CB 0.551 30.098 29.460 0.146 0.000 1.143 95 W HN 0.442 nan 8.180 nan 0.000 0.563 96 D N 5.524 125.673 120.400 -0.418 0.000 2.476 96 D HA 0.123 4.762 4.640 -0.001 0.000 0.251 96 D C 1.130 177.005 176.300 -0.709 0.000 1.291 96 D CA -0.513 53.185 54.000 -0.503 0.000 0.939 96 D CB 1.111 41.817 40.800 -0.158 0.000 1.221 96 D HN 0.684 nan 8.370 nan 0.000 0.567 97 R N 1.861 121.743 120.500 -1.031 0.000 2.397 97 R HA -0.058 4.282 4.340 -0.001 0.000 0.213 97 R C -0.350 175.863 176.300 -0.145 0.000 1.102 97 R CA 0.916 56.672 56.100 -0.573 0.000 1.040 97 R CB 0.054 30.044 30.300 -0.515 0.000 0.844 97 R HN 0.121 nan 8.270 nan 0.000 0.478 98 D N 0.060 120.375 120.400 -0.141 0.000 2.462 98 D HA 0.249 4.889 4.640 -0.001 0.000 0.221 98 D C 0.270 176.567 176.300 -0.006 0.000 1.173 98 D CA 0.240 54.213 54.000 -0.045 0.000 0.831 98 D CB 0.423 41.190 40.800 -0.054 0.000 1.001 98 D HN 0.257 nan 8.370 nan 0.000 0.499 99 M N 0.000 119.614 119.600 0.023 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.335 55.300 0.059 0.000 0.988 99 M CB 0.000 32.630 32.600 0.050 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411