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 3hpj_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 0.000 176.308 176.300 0.014 0.000 1.140 0 M CA 0.000 55.301 55.300 0.003 0.000 0.988 0 M CB 0.000 32.602 32.600 0.004 0.000 1.302 1 I N 2.166 122.731 120.570 -0.007 0.000 2.821 1 I HA -0.055 4.118 4.170 0.004 0.000 0.294 1 I C -0.274 175.888 176.117 0.075 0.000 1.210 1 I CA 1.179 62.475 61.300 -0.007 0.000 1.430 1 I CB 0.307 38.243 38.000 -0.107 0.000 1.356 1 I HN 0.459 nan 8.210 nan 0.000 0.563 2 Q N 7.413 127.276 119.800 0.105 0.000 2.292 2 Q HA 0.541 4.884 4.340 0.004 0.000 0.270 2 Q C -1.084 175.040 176.000 0.207 0.000 1.024 2 Q CA -0.830 55.089 55.803 0.194 0.000 0.768 2 Q CB 2.412 31.241 28.738 0.152 0.000 1.250 2 Q HN 0.537 nan 8.270 nan 0.000 0.447 3 R N 1.069 121.747 120.500 0.297 0.000 2.534 3 R HA 0.453 4.795 4.340 0.004 0.000 0.301 3 R C -0.680 175.749 176.300 0.216 0.000 0.961 3 R CA -0.666 55.569 56.100 0.224 0.000 0.871 3 R CB 1.874 32.291 30.300 0.196 0.000 1.170 3 R HN 0.436 nan 8.270 nan 0.000 0.446 4 T N 5.071 119.709 114.554 0.140 0.000 2.870 4 T HA 0.134 4.486 4.350 0.004 0.000 0.300 4 T C -2.049 172.666 174.700 0.025 0.000 0.989 4 T CA -1.010 61.136 62.100 0.076 0.000 1.139 4 T CB 0.526 69.439 68.868 0.075 0.000 0.920 4 T HN 0.323 nan 8.240 nan 0.000 0.537 5 P HA 0.238 nan 4.420 nan 0.000 0.271 5 P C -0.402 176.899 177.300 0.003 0.000 1.216 5 P CA -0.428 62.648 63.100 -0.041 0.000 0.771 5 P CB 0.661 32.170 31.700 -0.317 0.000 0.864 6 K N 2.722 123.152 120.400 0.049 0.000 2.185 6 K HA 0.509 4.832 4.320 0.004 0.000 0.271 6 K C 0.054 176.671 176.600 0.029 0.000 1.013 6 K CA -0.320 55.991 56.287 0.041 0.000 0.943 6 K CB 0.479 33.013 32.500 0.057 0.000 0.998 6 K HN 0.426 nan 8.250 nan 0.000 0.468 7 I N 2.048 122.648 120.570 0.051 0.000 2.499 7 I HA 0.205 4.377 4.170 0.004 0.000 0.288 7 I C -0.785 175.419 176.117 0.144 0.000 1.048 7 I CA -0.634 60.709 61.300 0.072 0.000 1.062 7 I CB 1.958 39.979 38.000 0.036 0.000 1.238 7 I HN 0.391 nan 8.210 nan 0.000 0.426 8 Q N 5.196 125.143 119.800 0.245 0.000 2.356 8 Q HA 0.686 5.028 4.340 0.004 0.000 0.270 8 Q C -1.404 174.878 176.000 0.469 0.000 1.058 8 Q CA -0.916 55.086 55.803 0.331 0.000 0.802 8 Q CB 3.624 32.562 28.738 0.332 0.000 1.303 8 Q HN 0.403 nan 8.270 nan 0.000 0.444 9 V N 3.259 123.436 119.914 0.438 0.000 2.495 9 V HA 0.661 4.783 4.120 0.004 0.000 0.298 9 V C -1.033 175.398 176.094 0.562 0.000 1.031 9 V CA -0.734 61.784 62.300 0.364 0.000 0.871 9 V CB 0.562 32.550 31.823 0.275 0.000 0.988 9 V HN 0.782 nan 8.190 nan 0.000 0.432 10 Y N 1.316 121.720 120.300 0.173 0.000 2.702 10 Y HA 0.717 5.268 4.550 0.003 0.000 0.336 10 Y C -0.392 175.516 175.900 0.012 0.000 1.203 10 Y CA -1.231 57.028 58.100 0.264 0.000 1.072 10 Y CB 0.850 39.440 38.460 0.216 0.000 1.327 10 Y HN 0.590 nan 8.280 nan 0.000 0.456 11 S N 1.151 117.021 115.700 0.283 0.000 2.578 11 S HA 0.406 4.878 4.470 0.004 0.000 0.283 11 S C 0.884 175.612 174.600 0.213 0.000 1.195 11 S CA -0.398 57.887 58.200 0.141 0.000 1.050 11 S CB 2.041 65.449 63.200 0.348 0.000 1.012 11 S HN 1.055 nan 8.310 nan 0.000 0.511 12 R N 1.147 121.712 120.500 0.109 0.000 2.096 12 R HA -0.112 4.230 4.340 0.004 0.000 0.240 12 R C 0.208 176.402 176.300 -0.176 0.000 1.139 12 R CA 1.438 57.512 56.100 -0.042 0.000 0.952 12 R CB -0.223 30.010 30.300 -0.111 0.000 0.854 12 R HN 0.808 nan 8.270 nan 0.000 0.436 13 H N -0.573 118.599 119.070 0.170 0.000 2.670 13 H HA 0.325 4.882 4.556 0.002 0.000 0.361 13 H C -2.308 173.121 175.328 0.169 0.000 1.169 13 H CA -2.630 53.499 56.048 0.135 0.000 1.198 13 H CB 1.333 31.157 29.762 0.103 0.000 1.700 13 H HN 0.051 nan 8.280 nan 0.000 0.542 14 P HA -0.040 nan 4.420 nan 0.000 0.260 14 P C -0.545 176.886 177.300 0.219 0.000 1.172 14 P CA 0.267 63.495 63.100 0.213 0.000 0.760 14 P CB 0.136 31.924 31.700 0.146 0.000 0.773 15 A N 4.074 127.053 122.820 0.266 0.000 2.388 15 A HA 0.348 4.670 4.320 0.004 0.000 0.257 15 A C 0.085 177.757 177.584 0.146 0.000 1.095 15 A CA -0.095 52.097 52.037 0.259 0.000 0.791 15 A CB 0.189 19.497 19.000 0.513 0.000 1.029 15 A HN 0.560 nan 8.150 nan 0.000 0.489 16 E N 1.910 122.156 120.200 0.077 0.000 2.274 16 E HA 0.168 4.521 4.350 0.004 0.000 0.269 16 E C -1.304 175.302 176.600 0.010 0.000 0.891 16 E CA -1.036 55.388 56.400 0.040 0.000 0.784 16 E CB 1.372 31.084 29.700 0.020 0.000 1.225 16 E HN 0.682 nan 8.360 nan 0.000 0.412 17 N N 1.254 119.969 118.700 0.024 0.000 2.411 17 N HA 0.098 4.840 4.740 0.004 0.000 0.261 17 N C 1.042 176.544 175.510 -0.014 0.000 1.248 17 N CA 1.386 54.444 53.050 0.014 0.000 0.885 17 N CB 1.007 39.515 38.487 0.035 0.000 1.062 17 N HN 0.941 nan 8.380 nan 0.000 0.471 18 G N 1.237 110.014 108.800 -0.037 0.000 2.176 18 G HA2 -0.276 3.687 3.960 0.004 0.000 0.253 18 G HA3 -0.276 3.687 3.960 0.004 0.000 0.253 18 G C -0.124 174.734 174.900 -0.069 0.000 0.979 18 G CA 0.008 45.081 45.100 -0.045 0.000 0.641 18 G HN 0.544 nan 8.290 nan 0.000 0.530 19 K N 1.331 121.675 120.400 -0.092 0.000 2.182 19 K HA 0.559 4.881 4.320 0.004 0.000 0.262 19 K C 0.620 177.124 176.600 -0.159 0.000 0.957 19 K CA 0.035 56.262 56.287 -0.101 0.000 0.842 19 K CB 1.750 34.205 32.500 -0.075 0.000 1.099 19 K HN 0.408 nan 8.250 nan 0.000 0.438 20 S N 2.342 117.959 115.700 -0.138 0.000 2.572 20 S HA 0.186 4.659 4.470 0.004 0.000 0.279 20 S C 0.085 174.607 174.600 -0.130 0.000 1.341 20 S CA -0.443 57.661 58.200 -0.160 0.000 1.043 20 S CB 0.653 63.787 63.200 -0.110 0.000 0.887 20 S HN 0.709 nan 8.310 nan 0.000 0.516 21 N N -0.310 118.306 118.700 -0.141 0.000 3.308 21 N HA 0.529 5.272 4.740 0.004 0.000 0.276 21 N C -2.204 173.422 175.510 0.193 0.000 1.533 21 N CA -0.730 52.375 53.050 0.092 0.000 0.878 21 N CB 1.043 39.483 38.487 -0.079 0.000 1.566 21 N HN 0.568 nan 8.380 nan 0.000 0.546 22 F N 0.753 120.871 119.950 0.282 0.000 2.540 22 F HA 0.525 5.052 4.527 -0.001 0.000 0.317 22 F C -0.050 175.733 175.800 -0.028 0.000 1.104 22 F CA -0.733 57.381 58.000 0.189 0.000 0.913 22 F CB 1.556 40.596 39.000 0.068 0.000 1.170 22 F HN 0.233 nan 8.300 nan 0.000 0.450 23 L N 4.494 125.510 121.223 -0.344 0.000 2.275 23 L HA 0.519 4.862 4.340 0.004 0.000 0.288 23 L C -0.909 175.718 176.870 -0.405 0.000 1.046 23 L CA -0.130 54.194 54.840 -0.860 0.000 0.805 23 L CB 0.344 41.431 42.059 -1.620 0.000 1.193 23 L HN 0.452 nan 8.230 nan 0.000 0.426 24 N N 3.625 122.022 118.700 -0.506 0.000 2.321 24 N HA 0.399 5.141 4.740 0.004 0.000 0.299 24 N C -1.477 173.811 175.510 -0.370 0.000 1.048 24 N CA -0.331 52.450 53.050 -0.449 0.000 0.836 24 N CB 1.865 39.803 38.487 -0.916 0.000 1.269 24 N HN 0.616 nan 8.380 nan 0.000 0.486 25 c N 3.619 122.190 118.600 -0.048 0.000 2.316 25 c HA 0.439 5.011 4.570 0.004 0.000 0.324 25 c C -1.016 173.254 174.090 0.300 0.000 1.226 25 c CA -0.730 55.655 56.329 0.093 0.000 1.450 25 c CB -1.234 41.306 42.510 0.049 0.000 2.123 25 c HN 0.663 nan 8.230 nan 0.000 0.454 26 Y N 6.755 127.205 120.300 0.250 0.000 2.353 26 Y HA 0.582 5.135 4.550 0.005 0.000 0.340 26 Y C -0.138 175.926 175.900 0.274 0.000 0.972 26 Y CA -0.714 57.580 58.100 0.323 0.000 1.157 26 Y CB 1.228 39.942 38.460 0.423 0.000 1.157 26 Y HN 0.650 nan 8.280 nan 0.000 0.495 27 V N 3.768 123.646 119.914 -0.060 0.000 2.417 27 V HA 0.920 5.042 4.120 0.004 0.000 0.291 27 V C -0.410 175.657 176.094 -0.045 0.000 1.024 27 V CA -0.326 61.928 62.300 -0.077 0.000 0.861 27 V CB 0.713 32.478 31.823 -0.097 0.000 0.985 27 V HN 0.820 nan 8.190 nan 0.000 0.436 28 S N 1.897 117.606 115.700 0.015 0.000 2.685 28 S HA 0.885 5.357 4.470 0.004 0.000 0.282 28 S C 0.710 175.445 174.600 0.225 0.000 1.159 28 S CA -0.088 58.171 58.200 0.099 0.000 0.833 28 S CB 1.246 64.355 63.200 -0.153 0.000 1.151 28 S HN 2.563 nan 8.310 nan 0.000 0.485 29 G N 0.127 109.003 108.800 0.127 0.000 2.155 29 G HA2 -0.196 3.766 3.960 0.004 0.000 0.257 29 G HA3 -0.196 3.766 3.960 0.004 0.000 0.257 29 G C -0.213 174.781 174.900 0.156 0.000 0.983 29 G CA 0.643 45.810 45.100 0.111 0.000 0.676 29 G HN 1.606 nan 8.290 nan 0.000 0.528 30 F N -0.612 119.391 119.950 0.087 0.000 2.470 30 F HA 0.916 5.444 4.527 0.003 0.000 0.329 30 F C 0.002 175.975 175.800 0.288 0.000 1.072 30 F CA -1.838 56.188 58.000 0.043 0.000 0.989 30 F CB 1.498 40.347 39.000 -0.251 0.000 1.193 30 F HN 0.167 nan 8.300 nan 0.000 0.481 31 H N 1.519 120.840 119.070 0.419 0.000 3.123 31 H HA 0.325 4.883 4.556 0.004 0.000 0.346 31 H C -2.963 172.670 175.328 0.510 0.000 1.138 31 H CA -1.453 54.871 56.048 0.461 0.000 1.273 31 H CB 3.114 33.011 29.762 0.225 0.000 1.926 31 H HN 0.473 nan 8.280 nan 0.000 0.524 32 P HA 0.029 nan 4.420 nan 0.000 0.293 32 P C 0.608 178.044 177.300 0.226 0.000 1.298 32 P CA -0.045 63.201 63.100 0.243 0.000 0.757 32 P CB 0.804 32.601 31.700 0.161 0.000 1.262 33 S N -2.984 112.602 115.700 -0.190 0.000 2.501 33 S HA 0.027 4.499 4.470 0.004 0.000 0.220 33 S C 0.451 175.046 174.600 -0.009 0.000 0.997 33 S CA -0.015 57.950 58.200 -0.392 0.000 0.919 33 S CB -0.792 61.676 63.200 -1.220 0.000 0.778 33 S HN 0.279 nan 8.310 nan 0.000 0.523 34 D N 1.866 122.261 120.400 -0.009 0.000 2.434 34 D HA 0.393 5.035 4.640 0.004 0.000 0.252 34 D C -0.480 175.852 176.300 0.052 0.000 1.185 34 D CA 0.661 54.656 54.000 -0.009 0.000 0.886 34 D CB 0.627 41.397 40.800 -0.051 0.000 1.148 34 D HN 0.403 nan 8.370 nan 0.000 0.483 35 I N 1.133 121.700 120.570 -0.005 0.000 2.787 35 I HA 0.143 4.315 4.170 0.004 0.000 0.294 35 I C -1.241 174.804 176.117 -0.120 0.000 1.365 35 I CA -0.631 60.626 61.300 -0.073 0.000 1.029 35 I CB 1.839 39.656 38.000 -0.304 0.000 1.313 35 I HN 0.145 nan 8.210 nan 0.000 0.431 36 E N 5.991 126.099 120.200 -0.153 0.000 2.187 36 E HA 0.647 4.999 4.350 0.004 0.000 0.268 36 E C -1.539 174.890 176.600 -0.285 0.000 0.896 36 E CA -0.825 55.470 56.400 -0.174 0.000 0.766 36 E CB 3.045 32.674 29.700 -0.118 0.000 1.142 36 E HN 0.230 nan 8.360 nan 0.000 0.408 37 V N 3.095 122.748 119.914 -0.434 0.000 2.612 37 V HA 0.295 4.417 4.120 0.004 0.000 0.301 37 V C -0.923 174.874 176.094 -0.496 0.000 1.059 37 V CA -0.857 61.066 62.300 -0.629 0.000 0.886 37 V CB 2.023 33.083 31.823 -1.271 0.000 1.007 37 V HN 0.691 nan 8.190 nan 0.000 0.426 38 D N 3.910 124.140 120.400 -0.284 0.000 2.619 38 D HA 0.608 5.251 4.640 0.004 0.000 0.241 38 D C -0.813 175.421 176.300 -0.110 0.000 1.087 38 D CA -0.356 53.550 54.000 -0.157 0.000 0.851 38 D CB 3.022 43.765 40.800 -0.096 0.000 1.474 38 D HN 0.305 nan 8.370 nan 0.000 0.478 39 L N 1.766 122.954 121.223 -0.058 0.000 2.307 39 L HA 0.493 4.835 4.340 0.004 0.000 0.282 39 L C -0.280 176.590 176.870 -0.001 0.000 1.051 39 L CA -0.664 54.158 54.840 -0.030 0.000 0.804 39 L CB 1.031 43.069 42.059 -0.035 0.000 1.197 39 L HN 0.115 nan 8.230 nan 0.000 0.431 40 L N 3.601 124.837 121.223 0.022 0.000 2.346 40 L HA 0.561 4.904 4.340 0.004 0.000 0.276 40 L C -0.375 176.497 176.870 0.003 0.000 1.006 40 L CA -0.618 54.228 54.840 0.010 0.000 0.817 40 L CB 1.964 44.020 42.059 -0.005 0.000 1.272 40 L HN 0.520 nan 8.230 nan 0.000 0.421 41 K N 3.423 123.783 120.400 -0.066 0.000 2.450 41 K HA 0.289 4.612 4.320 0.004 0.000 0.257 41 K C -0.433 176.043 176.600 -0.208 0.000 0.953 41 K CA -0.515 55.610 56.287 -0.269 0.000 0.844 41 K CB 0.793 33.194 32.500 -0.165 0.000 1.103 41 K HN 0.656 nan 8.250 nan 0.000 0.429 42 N N 3.339 121.890 118.700 -0.248 0.000 2.714 42 N HA -0.229 4.514 4.740 0.004 0.000 0.252 42 N C 0.561 176.027 175.510 -0.073 0.000 1.014 42 N CA 1.541 54.513 53.050 -0.130 0.000 0.735 42 N CB -1.235 37.188 38.487 -0.106 0.000 0.924 42 N HN 1.124 nan 8.380 nan 0.000 0.540 43 G N -1.138 107.626 108.800 -0.060 0.000 2.184 43 G HA2 -0.326 3.637 3.960 0.004 0.000 0.264 43 G HA3 -0.326 3.637 3.960 0.004 0.000 0.264 43 G C -0.188 174.694 174.900 -0.030 0.000 0.975 43 G CA 0.749 45.829 45.100 -0.034 0.000 0.642 43 G HN 0.586 nan 8.290 nan 0.000 0.536 44 E N -0.054 120.124 120.200 -0.037 0.000 2.195 44 E HA 0.447 4.800 4.350 0.004 0.000 0.271 44 E C 0.271 176.860 176.600 -0.019 0.000 0.923 44 E CA -1.013 55.372 56.400 -0.026 0.000 0.790 44 E CB 1.525 31.210 29.700 -0.025 0.000 1.155 44 E HN 0.266 nan 8.360 nan 0.000 0.402 45 R N 3.086 123.577 120.500 -0.014 0.000 2.458 45 R HA 0.076 4.418 4.340 0.004 0.000 0.303 45 R C -0.173 176.126 176.300 -0.001 0.000 1.013 45 R CA -0.019 56.075 56.100 -0.011 0.000 1.026 45 R CB 0.099 30.391 30.300 -0.013 0.000 0.948 45 R HN 0.480 nan 8.270 nan 0.000 0.417 46 I N 4.825 125.398 120.570 0.006 0.000 2.533 46 I HA -0.059 4.113 4.170 0.004 0.000 0.284 46 I C 1.193 177.316 176.117 0.010 0.000 1.109 46 I CA 0.322 61.632 61.300 0.016 0.000 1.412 46 I CB 1.222 39.239 38.000 0.029 0.000 1.396 46 I HN 0.743 nan 8.210 nan 0.000 0.543 47 E N 4.918 125.123 120.200 0.009 0.000 2.122 47 E HA -0.082 4.270 4.350 0.004 0.000 0.190 47 E C 0.608 177.211 176.600 0.005 0.000 0.977 47 E CA 0.602 57.006 56.400 0.007 0.000 0.820 47 E CB 0.217 29.920 29.700 0.005 0.000 0.770 47 E HN 0.468 nan 8.360 nan 0.000 0.462 48 K N 1.478 121.878 120.400 -0.000 0.000 2.480 48 K HA 0.156 4.478 4.320 0.004 0.000 0.241 48 K C -0.728 175.853 176.600 -0.031 0.000 1.261 48 K CA 0.054 56.334 56.287 -0.013 0.000 1.193 48 K CB 0.195 32.688 32.500 -0.012 0.000 1.598 48 K HN -0.146 nan 8.250 nan 0.000 0.278 49 V N 2.131 122.028 119.914 -0.028 0.000 2.444 49 V HA 0.238 4.360 4.120 0.004 0.000 0.294 49 V C -0.070 175.952 176.094 -0.119 0.000 1.022 49 V CA -0.787 61.486 62.300 -0.046 0.000 0.850 49 V CB 1.620 33.474 31.823 0.051 0.000 0.992 49 V HN 0.505 nan 8.190 nan 0.000 0.426 50 E N 3.181 123.152 120.200 -0.382 0.000 2.239 50 E HA 0.716 5.069 4.350 0.004 0.000 0.261 50 E C -1.152 175.083 176.600 -0.608 0.000 1.016 50 E CA -0.764 55.307 56.400 -0.549 0.000 0.882 50 E CB 2.138 31.366 29.700 -0.787 0.000 1.190 50 E HN 0.963 nan 8.360 nan 0.000 0.415 51 H N -2.609 116.156 119.070 -0.508 0.000 2.985 51 H HA 0.415 4.974 4.556 0.005 0.000 0.360 51 H C -0.767 174.493 175.328 -0.113 0.000 1.221 51 H CA -1.046 54.719 56.048 -0.472 0.000 1.121 51 H CB 0.914 29.969 29.762 -1.178 0.000 1.854 51 H HN 0.439 nan 8.280 nan 0.000 0.551 52 S N 0.493 116.270 115.700 0.127 0.000 2.624 52 S HA 0.141 4.613 4.470 0.004 0.000 0.263 52 S C -0.327 174.338 174.600 0.108 0.000 1.287 52 S CA -0.799 57.479 58.200 0.130 0.000 0.990 52 S CB 0.462 63.778 63.200 0.192 0.000 0.950 52 S HN 0.668 nan 8.310 nan 0.000 0.561 53 D N 1.027 121.462 120.400 0.057 0.000 2.351 53 D HA 0.168 4.810 4.640 0.004 0.000 0.251 53 D C 0.114 176.438 176.300 0.040 0.000 1.137 53 D CA -0.305 53.722 54.000 0.045 0.000 0.879 53 D CB 0.569 41.376 40.800 0.012 0.000 1.181 53 D HN 0.498 nan 8.370 nan 0.000 0.448 54 L N 2.296 123.551 121.223 0.054 0.000 2.628 54 L HA -0.014 4.328 4.340 0.004 0.000 0.274 54 L C 0.259 177.118 176.870 -0.019 0.000 1.209 54 L CA 1.092 55.949 54.840 0.028 0.000 0.930 54 L CB 0.078 42.153 42.059 0.026 0.000 1.183 54 L HN 0.282 nan 8.230 nan 0.000 0.492 55 S N 3.768 119.353 115.700 -0.192 0.000 2.732 55 S HA 0.908 5.381 4.470 0.004 0.000 0.293 55 S C -1.087 173.293 174.600 -0.366 0.000 1.159 55 S CA -0.429 57.532 58.200 -0.399 0.000 0.847 55 S CB 0.938 63.775 63.200 -0.605 0.000 1.169 55 S HN 0.530 nan 8.310 nan 0.000 0.501 56 F N -0.965 118.807 119.950 -0.297 0.000 2.711 56 F HA 0.807 5.338 4.527 0.005 0.000 0.313 56 F C -0.269 175.579 175.800 0.080 0.000 1.141 56 F CA -0.977 56.918 58.000 -0.176 0.000 0.941 56 F CB 0.847 39.645 39.000 -0.337 0.000 1.349 56 F HN 0.389 nan 8.300 nan 0.000 0.464 57 S N 0.216 116.116 115.700 0.333 0.000 2.713 57 S HA 0.268 4.740 4.470 0.004 0.000 0.277 57 S C 1.043 175.646 174.600 0.004 0.000 1.168 57 S CA -0.549 57.754 58.200 0.171 0.000 0.994 57 S CB 1.483 64.752 63.200 0.115 0.000 1.054 57 S HN 0.835 nan 8.310 nan 0.000 0.555 58 K N 1.112 121.450 120.400 -0.104 0.000 2.113 58 K HA -0.199 4.123 4.320 0.004 0.000 0.208 58 K C 0.895 177.247 176.600 -0.414 0.000 1.047 58 K CA 2.053 58.188 56.287 -0.253 0.000 0.928 58 K CB -0.296 32.103 32.500 -0.167 0.000 0.716 58 K HN 0.668 nan 8.250 nan 0.000 0.446 59 D N -1.673 118.581 120.400 -0.242 0.000 2.324 59 D HA -0.134 4.508 4.640 0.004 0.000 0.235 59 D C -0.208 176.011 176.300 -0.135 0.000 1.095 59 D CA 0.274 54.151 54.000 -0.205 0.000 0.871 59 D CB -0.612 40.157 40.800 -0.053 0.000 0.906 59 D HN 0.573 nan 8.370 nan 0.000 0.522 60 W N -0.229 121.030 121.300 -0.068 0.000 1.628 60 W HA -0.294 4.368 4.660 0.004 0.000 0.245 60 W C 0.430 176.708 176.519 -0.401 0.000 0.995 60 W CA 0.461 57.624 57.345 -0.303 0.000 0.424 60 W CB -2.386 26.857 29.460 -0.361 0.000 2.004 60 W HN 0.224 nan 8.180 nan 0.000 1.271 61 S N 0.964 116.643 115.700 -0.035 0.000 2.565 61 S HA 0.587 5.060 4.470 0.004 0.000 0.276 61 S C -0.100 174.351 174.600 -0.248 0.000 1.326 61 S CA -0.672 57.469 58.200 -0.098 0.000 1.045 61 S CB 0.724 63.938 63.200 0.024 0.000 0.918 61 S HN 0.069 nan 8.310 nan 0.000 0.505 62 F N 2.143 121.886 119.950 -0.345 0.000 2.380 62 F HA 0.519 5.048 4.527 0.003 0.000 0.325 62 F C 0.301 175.752 175.800 -0.581 0.000 1.136 62 F CA -0.472 57.174 58.000 -0.591 0.000 1.171 62 F CB 0.603 38.993 39.000 -1.018 0.000 1.230 62 F HN 0.755 nan 8.300 nan 0.000 0.554 63 Y N -0.441 119.832 120.300 -0.045 0.000 2.544 63 Y HA 0.823 5.374 4.550 0.002 0.000 0.342 63 Y C -2.051 174.011 175.900 0.269 0.000 1.062 63 Y CA -1.814 56.343 58.100 0.095 0.000 1.023 63 Y CB 1.124 39.630 38.460 0.076 0.000 1.308 63 Y HN 0.462 nan 8.280 nan 0.000 0.457 64 L N 3.883 125.400 121.223 0.491 0.000 2.445 64 L HA 0.525 4.867 4.340 0.004 0.000 0.262 64 L C -1.660 175.542 176.870 0.553 0.000 0.974 64 L CA -1.106 54.007 54.840 0.454 0.000 0.822 64 L CB 2.592 44.910 42.059 0.432 0.000 1.339 64 L HN 0.747 nan 8.230 nan 0.000 0.409 65 L N 2.266 123.792 121.223 0.506 0.000 2.287 65 L HA 0.539 4.881 4.340 0.004 0.000 0.287 65 L C -1.264 175.850 176.870 0.407 0.000 1.022 65 L CA 0.069 55.226 54.840 0.527 0.000 0.814 65 L CB 0.804 43.101 42.059 0.397 0.000 1.217 65 L HN 0.251 nan 8.230 nan 0.000 0.420 66 Y N 5.290 125.764 120.300 0.290 0.000 2.352 66 Y HA 0.618 5.171 4.550 0.005 0.000 0.326 66 Y C -0.508 175.524 175.900 0.219 0.000 1.166 66 Y CA -0.151 58.072 58.100 0.204 0.000 1.182 66 Y CB 1.399 39.904 38.460 0.074 0.000 1.216 66 Y HN 0.603 nan 8.280 nan 0.000 0.474 67 Y N -1.304 119.087 120.300 0.151 0.000 2.592 67 Y HA 0.740 5.292 4.550 0.003 0.000 0.334 67 Y C -1.042 174.931 175.900 0.122 0.000 1.136 67 Y CA -1.119 57.036 58.100 0.091 0.000 1.042 67 Y CB 1.880 40.389 38.460 0.082 0.000 1.325 67 Y HN 0.538 nan 8.280 nan 0.000 0.457 68 T N 1.225 115.911 114.554 0.220 0.000 2.932 68 T HA 0.288 4.641 4.350 0.004 0.000 0.318 68 T C -1.571 173.089 174.700 -0.066 0.000 1.265 68 T CA -0.764 61.378 62.100 0.070 0.000 1.036 68 T CB 1.444 70.287 68.868 -0.042 0.000 1.209 68 T HN 0.797 nan 8.240 nan 0.000 0.484 69 E N 2.556 122.571 120.200 -0.308 0.000 2.384 69 E HA 0.470 4.822 4.350 0.004 0.000 0.266 69 E C -0.633 175.888 176.600 -0.131 0.000 1.012 69 E CA -0.080 55.969 56.400 -0.585 0.000 0.901 69 E CB 0.460 29.813 29.700 -0.578 0.000 0.967 69 E HN 0.429 nan 8.360 nan 0.000 0.435 70 F N -1.347 118.368 119.950 -0.391 0.000 2.668 70 F HA 0.465 4.993 4.527 0.002 0.000 0.309 70 F C -1.226 174.439 175.800 -0.225 0.000 1.117 70 F CA -1.373 56.458 58.000 -0.282 0.000 0.951 70 F CB 1.172 39.920 39.000 -0.420 0.000 1.323 70 F HN 0.068 nan 8.300 nan 0.000 0.451 71 T N 4.313 118.643 114.554 -0.374 0.000 2.809 71 T HA 0.510 4.862 4.350 0.004 0.000 0.296 71 T C -2.778 171.665 174.700 -0.428 0.000 1.015 71 T CA -1.111 60.721 62.100 -0.447 0.000 0.954 71 T CB 1.311 70.067 68.868 -0.187 0.000 0.950 71 T HN 0.425 nan 8.240 nan 0.000 0.450 72 P HA 0.351 nan 4.420 nan 0.000 0.272 72 P C -0.281 177.040 177.300 0.034 0.000 1.223 72 P CA -0.260 62.726 63.100 -0.190 0.000 0.784 72 P CB 0.679 32.320 31.700 -0.097 0.000 0.923 73 T N -3.367 111.298 114.554 0.185 0.000 2.841 73 T HA 0.267 4.619 4.350 0.004 0.000 0.296 73 T C 0.945 175.736 174.700 0.152 0.000 1.166 73 T CA -0.649 61.528 62.100 0.129 0.000 1.007 73 T CB 1.678 70.615 68.868 0.115 0.000 1.253 73 T HN 0.361 nan 8.240 nan 0.000 0.511 74 E N 0.605 120.863 120.200 0.096 0.000 2.110 74 E HA -0.173 4.179 4.350 0.004 0.000 0.193 74 E C 1.898 178.550 176.600 0.087 0.000 0.988 74 E CA 1.596 58.044 56.400 0.079 0.000 0.804 74 E CB -0.004 29.725 29.700 0.047 0.000 0.745 74 E HN 0.657 nan 8.360 nan 0.000 0.458 75 K N -0.131 120.320 120.400 0.086 0.000 2.128 75 K HA 0.011 4.333 4.320 0.004 0.000 0.202 75 K C 0.106 176.754 176.600 0.080 0.000 1.050 75 K CA 0.407 56.734 56.287 0.067 0.000 0.966 75 K CB -0.074 32.454 32.500 0.046 0.000 0.759 75 K HN -0.049 nan 8.250 nan 0.000 0.454 76 D N 2.849 123.323 120.400 0.122 0.000 2.424 76 D HA 0.093 4.735 4.640 0.004 0.000 0.244 76 D C -0.370 175.981 176.300 0.084 0.000 1.134 76 D CA 0.391 54.427 54.000 0.060 0.000 0.881 76 D CB 0.925 41.782 40.800 0.094 0.000 1.191 76 D HN 0.159 nan 8.370 nan 0.000 0.445 77 E N 1.793 121.935 120.200 -0.097 0.000 2.179 77 E HA 0.344 4.696 4.350 0.004 0.000 0.275 77 E C -0.716 175.746 176.600 -0.231 0.000 0.945 77 E CA -0.651 55.746 56.400 -0.005 0.000 0.792 77 E CB 1.517 31.227 29.700 0.015 0.000 1.125 77 E HN 0.354 nan 8.360 nan 0.000 0.397 78 Y N 0.130 120.590 120.300 0.266 0.000 2.524 78 Y HA 0.651 5.204 4.550 0.005 0.000 0.344 78 Y C 0.044 176.049 175.900 0.175 0.000 1.012 78 Y CA -0.731 57.477 58.100 0.179 0.000 1.068 78 Y CB 2.361 40.887 38.460 0.110 0.000 1.249 78 Y HN 0.635 nan 8.280 nan 0.000 0.468 79 A N 0.615 123.566 122.820 0.219 0.000 2.609 79 A HA 0.675 4.998 4.320 0.004 0.000 0.291 79 A C -1.864 175.765 177.584 0.075 0.000 1.096 79 A CA -0.754 51.369 52.037 0.144 0.000 0.684 79 A CB 1.132 20.185 19.000 0.089 0.000 1.282 79 A HN 0.857 nan 8.150 nan 0.000 0.412 80 c N 0.918 119.549 118.600 0.052 0.000 2.417 80 c HA 0.867 5.439 4.570 0.004 0.000 0.324 80 c C -0.087 173.988 174.090 -0.024 0.000 1.240 80 c CA -0.473 55.853 56.329 -0.004 0.000 1.632 80 c CB 0.662 43.171 42.510 -0.001 0.000 2.241 80 c HN 0.927 nan 8.230 nan 0.000 0.499 81 R N 4.721 125.182 120.500 -0.065 0.000 2.393 81 R HA 0.749 5.091 4.340 0.004 0.000 0.315 81 R C -1.758 174.471 176.300 -0.118 0.000 0.952 81 R CA -0.329 55.730 56.100 -0.069 0.000 0.842 81 R CB 1.397 31.662 30.300 -0.057 0.000 1.163 81 R HN 0.671 nan 8.270 nan 0.000 0.450 82 V N 4.272 124.121 119.914 -0.109 0.000 2.495 82 V HA 0.411 4.533 4.120 0.004 0.000 0.298 82 V C -0.558 175.473 176.094 -0.104 0.000 1.031 82 V CA -0.917 61.293 62.300 -0.150 0.000 0.871 82 V CB 1.779 33.506 31.823 -0.160 0.000 0.988 82 V HN 0.741 nan 8.190 nan 0.000 0.432 83 N N 2.279 120.915 118.700 -0.108 0.000 2.240 83 N HA 0.572 5.315 4.740 0.004 0.000 0.302 83 N C -1.239 174.268 175.510 -0.006 0.000 1.106 83 N CA -0.459 52.560 53.050 -0.052 0.000 0.778 83 N CB 1.776 40.231 38.487 -0.054 0.000 1.431 83 N HN 0.904 nan 8.380 nan 0.000 0.479 84 H N 1.374 120.386 119.070 -0.097 0.000 3.037 84 H HA 0.166 4.724 4.556 0.004 0.000 0.336 84 H C -0.242 175.067 175.328 -0.032 0.000 1.323 84 H CA -0.500 55.499 56.048 -0.082 0.000 1.159 84 H CB 1.449 31.147 29.762 -0.107 0.000 1.882 84 H HN 0.278 nan 8.280 nan 0.000 0.535 85 V N 2.531 122.142 119.914 -0.504 0.000 2.720 85 V HA -0.197 3.925 4.120 0.004 0.000 0.256 85 V C 2.031 178.085 176.094 -0.067 0.000 1.082 85 V CA 2.910 65.051 62.300 -0.265 0.000 1.101 85 V CB -0.567 31.078 31.823 -0.296 0.000 0.693 85 V HN 0.875 nan 8.190 nan 0.000 0.479 86 T N -2.261 112.353 114.554 0.100 0.000 3.113 86 T HA 0.204 4.556 4.350 0.004 0.000 0.256 86 T C 0.497 175.262 174.700 0.108 0.000 1.131 86 T CA 0.113 62.310 62.100 0.162 0.000 1.074 86 T CB -0.305 68.733 68.868 0.282 0.000 0.944 86 T HN 0.338 nan 8.240 nan 0.000 0.516 87 L N 2.288 123.563 121.223 0.087 0.000 2.307 87 L HA 0.416 4.759 4.340 0.004 0.000 0.284 87 L C 1.483 178.366 176.870 0.022 0.000 1.023 87 L CA -0.729 54.141 54.840 0.050 0.000 0.810 87 L CB 1.788 43.873 42.059 0.043 0.000 1.231 87 L HN 0.157 nan 8.230 nan 0.000 0.423 88 S N 1.474 117.184 115.700 0.017 0.000 2.489 88 S HA -0.032 4.440 4.470 0.004 0.000 0.228 88 S C 0.385 174.986 174.600 0.001 0.000 0.995 88 S CA 0.105 58.310 58.200 0.007 0.000 0.934 88 S CB -0.103 63.103 63.200 0.009 0.000 0.771 88 S HN 0.750 nan 8.310 nan 0.000 0.522 89 Q N -0.578 119.223 119.800 0.002 0.000 2.482 89 Q HA 0.568 4.910 4.340 0.004 0.000 0.286 89 Q C -3.492 172.504 176.000 -0.007 0.000 1.007 89 Q CA -2.411 53.390 55.803 -0.005 0.000 0.801 89 Q CB 0.471 29.207 28.738 -0.004 0.000 1.455 89 Q HN -0.082 nan 8.270 nan 0.000 0.398 90 P HA -0.037 nan 4.420 nan 0.000 0.263 90 P C -1.223 176.066 177.300 -0.017 0.000 1.175 90 P CA 0.221 63.307 63.100 -0.023 0.000 0.761 90 P CB 0.347 32.029 31.700 -0.030 0.000 0.794 91 K N 3.959 124.346 120.400 -0.021 0.000 2.240 91 K HA 0.437 4.760 4.320 0.004 0.000 0.271 91 K C -0.933 175.660 176.600 -0.013 0.000 1.018 91 K CA -0.229 56.051 56.287 -0.011 0.000 0.874 91 K CB 0.162 32.656 32.500 -0.010 0.000 1.098 91 K HN 0.306 nan 8.250 nan 0.000 0.458 92 I N 5.153 125.723 120.570 -0.000 0.000 2.321 92 I HA 0.267 4.439 4.170 0.004 0.000 0.291 92 I C -0.823 175.310 176.117 0.027 0.000 0.998 92 I CA -1.147 60.158 61.300 0.008 0.000 1.227 92 I CB 1.721 39.727 38.000 0.010 0.000 1.368 92 I HN 0.293 nan 8.210 nan 0.000 0.466 93 V N 6.878 126.817 119.914 0.042 0.000 2.384 93 V HA 0.308 4.431 4.120 0.004 0.000 0.287 93 V C 0.141 176.298 176.094 0.105 0.000 1.020 93 V CA -0.964 61.378 62.300 0.070 0.000 0.850 93 V CB 1.354 33.227 31.823 0.082 0.000 0.987 93 V HN 0.630 nan 8.190 nan 0.000 0.436 94 K N 3.226 123.692 120.400 0.111 0.000 2.237 94 K HA 0.202 4.524 4.320 0.004 0.000 0.270 94 K C -0.490 176.250 176.600 0.233 0.000 1.015 94 K CA -0.408 55.971 56.287 0.153 0.000 0.949 94 K CB 1.052 33.615 32.500 0.105 0.000 0.976 94 K HN 0.691 nan 8.250 nan 0.000 0.472 95 W N 3.832 125.195 121.300 0.105 0.000 2.253 95 W HA 0.051 4.714 4.660 0.005 0.000 0.322 95 W C -0.512 176.083 176.519 0.126 0.000 1.342 95 W CA -0.036 57.382 57.345 0.123 0.000 1.218 95 W CB 0.433 29.978 29.460 0.141 0.000 1.205 95 W HN 0.441 nan 8.180 nan 0.000 0.551 96 D N 5.513 125.725 120.400 -0.314 0.000 2.492 96 D HA 0.164 4.807 4.640 0.004 0.000 0.248 96 D C 1.314 177.188 176.300 -0.709 0.000 1.101 96 D CA -0.603 53.127 54.000 -0.450 0.000 0.840 96 D CB 1.372 42.081 40.800 -0.152 0.000 1.209 96 D HN 0.663 nan 8.370 nan 0.000 0.524 97 R N 2.382 122.361 120.500 -0.867 0.000 2.241 97 R HA -0.046 4.297 4.340 0.004 0.000 0.224 97 R C -0.248 175.973 176.300 -0.131 0.000 1.101 97 R CA 0.976 56.746 56.100 -0.550 0.000 0.995 97 R CB -0.030 29.997 30.300 -0.454 0.000 0.870 97 R HN 0.232 nan 8.270 nan 0.000 0.463 98 D N 0.444 120.770 120.400 -0.123 0.000 2.336 98 D HA 0.159 4.801 4.640 0.004 0.000 0.228 98 D C 0.440 176.736 176.300 -0.006 0.000 1.120 98 D CA 0.410 54.387 54.000 -0.038 0.000 0.839 98 D CB 0.245 41.019 40.800 -0.044 0.000 0.932 98 D HN 0.327 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.611 119.600 0.018 0.000 2.572 99 M HA 0.000 4.482 4.480 0.004 0.000 0.227 99 M CA 0.000 55.335 55.300 0.058 0.000 0.988 99 M CB 0.000 32.629 32.600 0.048 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411