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 1duz_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.311 176.300 0.018 0.000 1.140 0 M CA 0.000 55.303 55.300 0.006 0.000 0.988 0 M CB 0.000 32.609 32.600 0.015 0.000 1.302 1 I N 1.902 122.469 120.570 -0.005 0.000 2.710 1 I HA -0.013 4.157 4.170 -0.001 0.000 0.286 1 I C -0.311 175.855 176.117 0.082 0.000 1.181 1 I CA 0.889 62.187 61.300 -0.003 0.000 1.430 1 I CB 0.450 38.389 38.000 -0.101 0.000 1.367 1 I HN 0.487 nan 8.210 nan 0.000 0.577 2 Q N 6.932 126.799 119.800 0.112 0.000 2.263 2 Q HA 0.506 4.845 4.340 -0.001 0.000 0.266 2 Q C -1.275 174.851 176.000 0.210 0.000 1.002 2 Q CA -0.822 55.104 55.803 0.204 0.000 0.790 2 Q CB 2.543 31.373 28.738 0.154 0.000 1.272 2 Q HN 0.550 nan 8.270 nan 0.000 0.435 3 R N 1.000 121.675 120.500 0.292 0.000 2.621 3 R HA 0.492 4.831 4.340 -0.001 0.000 0.292 3 R C -0.745 175.678 176.300 0.205 0.000 0.969 3 R CA -0.727 55.502 56.100 0.216 0.000 0.887 3 R CB 2.003 32.420 30.300 0.196 0.000 1.180 3 R HN 0.434 nan 8.270 nan 0.000 0.450 4 T N 4.585 119.215 114.554 0.126 0.000 2.851 4 T HA 0.166 4.516 4.350 -0.001 0.000 0.298 4 T C -2.018 172.692 174.700 0.016 0.000 0.977 4 T CA -1.131 60.996 62.100 0.046 0.000 1.126 4 T CB 0.622 69.524 68.868 0.056 0.000 0.916 4 T HN 0.331 nan 8.240 nan 0.000 0.529 5 P HA 0.204 nan 4.420 nan 0.000 0.271 5 P C -0.455 176.856 177.300 0.020 0.000 1.216 5 P CA -0.406 62.685 63.100 -0.015 0.000 0.771 5 P CB 0.758 32.292 31.700 -0.277 0.000 0.864 6 K N 2.733 123.172 120.400 0.066 0.000 2.144 6 K HA 0.540 4.859 4.320 -0.001 0.000 0.270 6 K C 0.028 176.654 176.600 0.044 0.000 1.005 6 K CA -0.541 55.778 56.287 0.053 0.000 0.932 6 K CB 0.709 33.248 32.500 0.066 0.000 1.021 6 K HN 0.446 nan 8.250 nan 0.000 0.462 7 I N 2.241 122.846 120.570 0.058 0.000 2.499 7 I HA 0.196 4.366 4.170 -0.001 0.000 0.288 7 I C -0.698 175.506 176.117 0.145 0.000 1.048 7 I CA -0.690 60.660 61.300 0.082 0.000 1.062 7 I CB 1.994 40.022 38.000 0.046 0.000 1.238 7 I HN 0.401 nan 8.210 nan 0.000 0.426 8 Q N 4.840 124.784 119.800 0.240 0.000 2.337 8 Q HA 0.614 4.954 4.340 -0.001 0.000 0.270 8 Q C -1.353 174.915 176.000 0.447 0.000 1.043 8 Q CA -0.754 55.235 55.803 0.311 0.000 0.794 8 Q CB 3.750 32.664 28.738 0.294 0.000 1.281 8 Q HN 0.485 nan 8.270 nan 0.000 0.446 9 V N 4.747 124.913 119.914 0.419 0.000 2.444 9 V HA 0.744 4.864 4.120 -0.001 0.000 0.294 9 V C -1.896 174.518 176.094 0.533 0.000 1.022 9 V CA -0.222 62.286 62.300 0.347 0.000 0.850 9 V CB 0.822 32.773 31.823 0.214 0.000 0.992 9 V HN 0.762 nan 8.190 nan 0.000 0.426 10 Y N 2.436 122.847 120.300 0.186 0.000 2.713 10 Y HA 0.794 5.344 4.550 -0.001 0.000 0.335 10 Y C -0.498 175.456 175.900 0.090 0.000 1.222 10 Y CA -0.807 57.470 58.100 0.296 0.000 1.061 10 Y CB 0.762 39.358 38.460 0.227 0.000 1.314 10 Y HN 0.676 nan 8.280 nan 0.000 0.453 11 S N 0.897 116.788 115.700 0.319 0.000 2.578 11 S HA 0.420 4.889 4.470 -0.001 0.000 0.283 11 S C 0.851 175.581 174.600 0.216 0.000 1.195 11 S CA -0.472 57.832 58.200 0.173 0.000 1.050 11 S CB 2.083 65.535 63.200 0.420 0.000 1.012 11 S HN 1.029 nan 8.310 nan 0.000 0.511 12 R N 1.005 121.573 120.500 0.113 0.000 2.083 12 R HA -0.093 4.247 4.340 -0.001 0.000 0.237 12 R C 0.218 176.400 176.300 -0.197 0.000 1.137 12 R CA 1.389 57.456 56.100 -0.054 0.000 0.951 12 R CB -0.196 30.029 30.300 -0.125 0.000 0.851 12 R HN 0.804 nan 8.270 nan 0.000 0.434 13 H N -0.735 118.440 119.070 0.176 0.000 2.710 13 H HA 0.333 4.889 4.556 -0.001 0.000 0.361 13 H C -2.322 173.109 175.328 0.172 0.000 1.175 13 H CA -2.624 53.508 56.048 0.140 0.000 1.206 13 H CB 1.288 31.113 29.762 0.104 0.000 1.750 13 H HN 0.023 nan 8.280 nan 0.000 0.553 14 P HA -0.005 nan 4.420 nan 0.000 0.262 14 P C -0.618 176.813 177.300 0.218 0.000 1.182 14 P CA 0.139 63.364 63.100 0.209 0.000 0.761 14 P CB 0.349 32.134 31.700 0.142 0.000 0.795 15 A N 3.931 126.906 122.820 0.259 0.000 2.450 15 A HA 0.197 4.516 4.320 -0.001 0.000 0.255 15 A C 0.059 177.718 177.584 0.126 0.000 1.096 15 A CA 0.094 52.280 52.037 0.249 0.000 0.778 15 A CB -0.119 19.154 19.000 0.455 0.000 1.031 15 A HN 0.547 nan 8.150 nan 0.000 0.494 16 E N 2.645 122.881 120.200 0.060 0.000 2.244 16 E HA 0.180 4.529 4.350 -0.001 0.000 0.260 16 E C -1.116 175.483 176.600 -0.002 0.000 0.884 16 E CA -1.071 55.345 56.400 0.026 0.000 0.777 16 E CB 1.239 30.944 29.700 0.009 0.000 1.197 16 E HN 0.687 nan 8.360 nan 0.000 0.416 17 N N 1.270 119.979 118.700 0.015 0.000 2.356 17 N HA 0.037 4.777 4.740 -0.001 0.000 0.252 17 N C 1.150 176.647 175.510 -0.021 0.000 1.241 17 N CA 1.458 54.510 53.050 0.005 0.000 0.861 17 N CB 0.823 39.325 38.487 0.026 0.000 1.075 17 N HN 0.940 nan 8.380 nan 0.000 0.461 18 G N 0.851 109.627 108.800 -0.041 0.000 2.179 18 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.260 18 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.260 18 G C -0.130 174.727 174.900 -0.072 0.000 0.977 18 G CA 0.284 45.355 45.100 -0.048 0.000 0.641 18 G HN 0.566 nan 8.290 nan 0.000 0.533 19 K N 0.882 121.225 120.400 -0.097 0.000 2.221 19 K HA 0.572 4.891 4.320 -0.001 0.000 0.258 19 K C 0.190 176.690 176.600 -0.165 0.000 0.944 19 K CA -0.546 55.677 56.287 -0.107 0.000 0.823 19 K CB 1.719 34.169 32.500 -0.083 0.000 1.113 19 K HN 0.101 nan 8.250 nan 0.000 0.431 20 S N 2.244 117.859 115.700 -0.143 0.000 2.558 20 S HA -0.007 4.463 4.470 -0.001 0.000 0.291 20 S C 0.119 174.642 174.600 -0.128 0.000 1.306 20 S CA 0.144 58.253 58.200 -0.152 0.000 1.056 20 S CB -0.011 63.133 63.200 -0.094 0.000 0.836 20 S HN 0.597 nan 8.310 nan 0.000 0.504 21 N N 0.039 118.657 118.700 -0.137 0.000 3.378 21 N HA 0.519 5.259 4.740 -0.001 0.000 0.294 21 N C -2.086 173.523 175.510 0.166 0.000 1.544 21 N CA -0.567 52.542 53.050 0.098 0.000 0.872 21 N CB 0.781 39.223 38.487 -0.075 0.000 1.670 21 N HN 0.393 nan 8.380 nan 0.000 0.551 22 F N 0.790 120.930 119.950 0.316 0.000 2.569 22 F HA 0.516 5.043 4.527 -0.001 0.000 0.312 22 F C -0.335 175.445 175.800 -0.033 0.000 1.109 22 F CA -0.679 57.431 58.000 0.184 0.000 0.919 22 F CB 1.639 40.674 39.000 0.058 0.000 1.211 22 F HN 0.222 nan 8.300 nan 0.000 0.446 23 L N 4.746 125.763 121.223 -0.343 0.000 2.282 23 L HA 0.566 4.905 4.340 -0.001 0.000 0.288 23 L C -0.920 175.706 176.870 -0.407 0.000 1.033 23 L CA -0.158 54.149 54.840 -0.887 0.000 0.807 23 L CB 0.479 41.520 42.059 -1.696 0.000 1.209 23 L HN 0.460 nan 8.230 nan 0.000 0.423 24 N N 3.418 121.831 118.700 -0.479 0.000 2.384 24 N HA 0.501 5.241 4.740 -0.001 0.000 0.301 24 N C -1.496 173.839 175.510 -0.292 0.000 1.133 24 N CA -0.349 52.467 53.050 -0.389 0.000 0.853 24 N CB 1.968 39.927 38.487 -0.879 0.000 1.241 24 N HN 0.630 nan 8.380 nan 0.000 0.502 25 c N 2.935 121.546 118.600 0.019 0.000 2.478 25 c HA 0.401 4.971 4.570 -0.001 0.000 0.334 25 c C -1.281 173.015 174.090 0.344 0.000 1.106 25 c CA -0.751 55.667 56.329 0.148 0.000 1.363 25 c CB -1.150 41.412 42.510 0.088 0.000 1.941 25 c HN 0.676 nan 8.230 nan 0.000 0.436 26 Y N 6.574 127.049 120.300 0.293 0.000 2.335 26 Y HA 0.618 5.168 4.550 -0.000 0.000 0.339 26 Y C -0.115 175.954 175.900 0.282 0.000 0.987 26 Y CA -0.529 57.770 58.100 0.333 0.000 1.140 26 Y CB 1.272 39.966 38.460 0.389 0.000 1.173 26 Y HN 0.664 nan 8.280 nan 0.000 0.486 27 V N 3.432 123.294 119.914 -0.087 0.000 2.555 27 V HA 0.947 5.067 4.120 -0.001 0.000 0.302 27 V C -0.545 175.547 176.094 -0.004 0.000 1.038 27 V CA -0.399 61.880 62.300 -0.036 0.000 0.887 27 V CB 0.987 32.795 31.823 -0.025 0.000 0.991 27 V HN 0.842 nan 8.190 nan 0.000 0.434 28 S N 1.434 117.182 115.700 0.080 0.000 2.625 28 S HA 0.841 5.310 4.470 -0.001 0.000 0.271 28 S C 0.627 175.348 174.600 0.201 0.000 1.161 28 S CA 0.051 58.312 58.200 0.102 0.000 0.820 28 S CB 1.185 64.295 63.200 -0.151 0.000 1.137 28 S HN 2.649 nan 8.310 nan 0.000 0.470 29 G N 0.245 109.109 108.800 0.107 0.000 2.155 29 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.257 29 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.257 29 G C -0.203 174.785 174.900 0.148 0.000 0.983 29 G CA 0.776 45.936 45.100 0.100 0.000 0.676 29 G HN 1.682 nan 8.290 nan 0.000 0.528 30 F N -1.038 118.979 119.950 0.113 0.000 2.497 30 F HA 0.926 5.452 4.527 -0.001 0.000 0.331 30 F C 0.032 176.045 175.800 0.356 0.000 1.060 30 F CA -1.910 56.148 58.000 0.096 0.000 0.989 30 F CB 1.464 40.355 39.000 -0.180 0.000 1.245 30 F HN 0.171 nan 8.300 nan 0.000 0.486 31 H N 0.701 120.055 119.070 0.473 0.000 3.123 31 H HA 0.324 4.880 4.556 -0.001 0.000 0.346 31 H C -2.987 172.634 175.328 0.489 0.000 1.138 31 H CA -1.446 54.900 56.048 0.498 0.000 1.273 31 H CB 3.052 32.983 29.762 0.281 0.000 1.926 31 H HN 0.456 nan 8.280 nan 0.000 0.524 32 P HA 0.018 nan 4.420 nan 0.000 0.286 32 P C 0.709 178.060 177.300 0.086 0.000 1.293 32 P CA -0.046 63.115 63.100 0.102 0.000 0.770 32 P CB 0.729 32.476 31.700 0.078 0.000 1.206 33 S N -2.471 113.012 115.700 -0.362 0.000 2.489 33 S HA -0.046 4.423 4.470 -0.001 0.000 0.228 33 S C 0.066 174.620 174.600 -0.078 0.000 0.995 33 S CA 0.050 57.929 58.200 -0.535 0.000 0.934 33 S CB -1.268 61.126 63.200 -1.345 0.000 0.771 33 S HN 0.383 nan 8.310 nan 0.000 0.522 34 D N 1.574 121.932 120.400 -0.069 0.000 2.417 34 D HA 0.561 5.200 4.640 -0.001 0.000 0.250 34 D C -0.407 175.882 176.300 -0.019 0.000 1.166 34 D CA 0.200 54.163 54.000 -0.062 0.000 0.881 34 D CB 0.664 41.409 40.800 -0.091 0.000 1.164 34 D HN 0.432 nan 8.370 nan 0.000 0.467 35 I N 0.248 120.781 120.570 -0.062 0.000 2.984 35 I HA 0.263 4.433 4.170 -0.001 0.000 0.303 35 I C -1.842 174.183 176.117 -0.154 0.000 1.381 35 I CA -0.789 60.440 61.300 -0.118 0.000 0.988 35 I CB 2.126 39.907 38.000 -0.366 0.000 1.307 35 I HN 0.356 nan 8.210 nan 0.000 0.460 36 E N 5.542 125.632 120.200 -0.183 0.000 2.224 36 E HA 0.666 5.016 4.350 -0.001 0.000 0.265 36 E C -2.092 174.327 176.600 -0.303 0.000 0.878 36 E CA -0.609 55.676 56.400 -0.193 0.000 0.759 36 E CB 2.159 31.783 29.700 -0.126 0.000 1.164 36 E HN 0.404 nan 8.360 nan 0.000 0.414 37 V N 4.416 124.052 119.914 -0.462 0.000 2.577 37 V HA 0.406 4.526 4.120 -0.001 0.000 0.303 37 V C -0.799 175.017 176.094 -0.462 0.000 1.042 37 V CA -0.910 61.009 62.300 -0.635 0.000 0.872 37 V CB 1.884 32.861 31.823 -1.410 0.000 0.998 37 V HN 0.729 nan 8.190 nan 0.000 0.423 38 D N 3.682 123.926 120.400 -0.260 0.000 2.433 38 D HA 0.650 5.290 4.640 -0.001 0.000 0.236 38 D C -0.833 175.413 176.300 -0.090 0.000 1.026 38 D CA -0.354 53.568 54.000 -0.130 0.000 0.884 38 D CB 3.054 43.803 40.800 -0.085 0.000 1.384 38 D HN 0.300 nan 8.370 nan 0.000 0.477 39 L N 1.510 122.708 121.223 -0.042 0.000 2.317 39 L HA 0.535 4.875 4.340 -0.001 0.000 0.281 39 L C -0.485 176.385 176.870 -0.000 0.000 1.024 39 L CA -0.743 54.084 54.840 -0.022 0.000 0.810 39 L CB 1.376 43.417 42.059 -0.030 0.000 1.240 39 L HN 0.112 nan 8.230 nan 0.000 0.427 40 L N 3.076 124.310 121.223 0.018 0.000 2.362 40 L HA 0.589 4.929 4.340 -0.001 0.000 0.271 40 L C -0.556 176.292 176.870 -0.037 0.000 1.002 40 L CA -0.759 54.078 54.840 -0.005 0.000 0.818 40 L CB 2.195 44.245 42.059 -0.016 0.000 1.298 40 L HN 0.502 nan 8.230 nan 0.000 0.420 41 K N 2.737 123.065 120.400 -0.120 0.000 2.450 41 K HA 0.312 4.632 4.320 -0.001 0.000 0.257 41 K C -0.346 176.103 176.600 -0.252 0.000 0.953 41 K CA -0.472 55.589 56.287 -0.378 0.000 0.844 41 K CB 0.753 33.094 32.500 -0.265 0.000 1.103 41 K HN 0.652 nan 8.250 nan 0.000 0.429 42 N N 3.348 121.889 118.700 -0.266 0.000 2.716 42 N HA -0.228 4.511 4.740 -0.001 0.000 0.250 42 N C 0.562 176.023 175.510 -0.081 0.000 1.033 42 N CA 1.597 54.566 53.050 -0.135 0.000 0.727 42 N CB -1.188 37.231 38.487 -0.112 0.000 0.950 42 N HN 1.124 nan 8.380 nan 0.000 0.541 43 G N -0.644 108.114 108.800 -0.069 0.000 2.199 43 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.254 43 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.254 43 G C -0.167 174.712 174.900 -0.036 0.000 0.982 43 G CA 0.652 45.728 45.100 -0.040 0.000 0.632 43 G HN 0.674 nan 8.290 nan 0.000 0.529 44 E N 0.578 120.750 120.200 -0.046 0.000 2.174 44 E HA 0.546 4.896 4.350 -0.001 0.000 0.282 44 E C 0.704 177.288 176.600 -0.027 0.000 0.992 44 E CA -0.992 55.389 56.400 -0.032 0.000 0.803 44 E CB 0.445 30.127 29.700 -0.030 0.000 1.090 44 E HN 0.329 nan 8.360 nan 0.000 0.396 45 R N 4.907 125.395 120.500 -0.020 0.000 2.480 45 R HA 0.037 4.376 4.340 -0.001 0.000 0.303 45 R C -0.302 175.993 176.300 -0.007 0.000 0.985 45 R CA 0.035 56.126 56.100 -0.015 0.000 1.051 45 R CB 0.151 30.441 30.300 -0.016 0.000 0.935 45 R HN 0.586 nan 8.270 nan 0.000 0.410 46 I N 4.855 125.425 120.570 0.001 0.000 2.496 46 I HA -0.052 4.118 4.170 -0.001 0.000 0.285 46 I C 1.308 177.428 176.117 0.007 0.000 1.080 46 I CA 0.208 61.514 61.300 0.011 0.000 1.404 46 I CB 1.366 39.381 38.000 0.025 0.000 1.403 46 I HN 0.744 nan 8.210 nan 0.000 0.539 47 E N 4.057 124.260 120.200 0.006 0.000 2.051 47 E HA -0.086 4.264 4.350 -0.001 0.000 0.189 47 E C 0.888 177.488 176.600 0.000 0.000 0.979 47 E CA 0.749 57.151 56.400 0.004 0.000 0.803 47 E CB 0.170 29.871 29.700 0.002 0.000 0.761 47 E HN 0.297 nan 8.360 nan 0.000 0.451 48 K N 2.168 122.566 120.400 -0.005 0.000 2.187 48 K HA 0.154 4.474 4.320 -0.001 0.000 0.242 48 K C -1.373 175.204 176.600 -0.038 0.000 1.179 48 K CA -0.016 56.260 56.287 -0.017 0.000 1.097 48 K CB -0.117 32.376 32.500 -0.013 0.000 1.634 48 K HN -0.103 nan 8.250 nan 0.000 0.335 49 V N 3.404 123.294 119.914 -0.040 0.000 2.448 49 V HA 0.347 4.467 4.120 -0.001 0.000 0.295 49 V C 0.071 176.073 176.094 -0.153 0.000 1.025 49 V CA -0.864 61.393 62.300 -0.072 0.000 0.859 49 V CB 1.871 33.717 31.823 0.038 0.000 0.988 49 V HN 0.455 nan 8.190 nan 0.000 0.431 50 E N 2.823 122.764 120.200 -0.431 0.000 2.249 50 E HA 0.679 5.029 4.350 -0.001 0.000 0.263 50 E C -1.324 174.800 176.600 -0.793 0.000 0.950 50 E CA -0.761 55.267 56.400 -0.620 0.000 0.827 50 E CB 2.640 31.864 29.700 -0.793 0.000 1.220 50 E HN 0.983 nan 8.360 nan 0.000 0.411 51 H N -2.491 116.229 119.070 -0.583 0.000 2.895 51 H HA 0.407 4.963 4.556 -0.001 0.000 0.373 51 H C -0.584 174.665 175.328 -0.132 0.000 1.174 51 H CA -1.017 54.702 56.048 -0.548 0.000 1.144 51 H CB 0.925 29.970 29.762 -1.195 0.000 1.793 51 H HN 0.408 nan 8.280 nan 0.000 0.551 52 S N 0.914 116.725 115.700 0.184 0.000 2.589 52 S HA 0.083 4.553 4.470 -0.001 0.000 0.265 52 S C -0.231 174.487 174.600 0.196 0.000 1.342 52 S CA -0.717 57.596 58.200 0.188 0.000 1.005 52 S CB 0.399 63.739 63.200 0.233 0.000 0.909 52 S HN 0.682 nan 8.310 nan 0.000 0.555 53 D N 0.810 121.281 120.400 0.118 0.000 2.382 53 D HA 0.159 4.799 4.640 -0.001 0.000 0.245 53 D C 0.141 176.485 176.300 0.074 0.000 1.120 53 D CA -0.310 53.751 54.000 0.101 0.000 0.890 53 D CB 0.477 41.306 40.800 0.048 0.000 1.201 53 D HN 0.502 nan 8.370 nan 0.000 0.433 54 L N 2.000 123.268 121.223 0.075 0.000 2.559 54 L HA 0.049 4.389 4.340 -0.001 0.000 0.274 54 L C 0.212 177.085 176.870 0.005 0.000 1.205 54 L CA 1.061 55.930 54.840 0.048 0.000 0.907 54 L CB 0.211 42.302 42.059 0.052 0.000 1.153 54 L HN 0.266 nan 8.230 nan 0.000 0.490 55 S N 3.701 119.305 115.700 -0.160 0.000 2.720 55 S HA 0.891 5.360 4.470 -0.001 0.000 0.287 55 S C -1.094 173.253 174.600 -0.422 0.000 1.168 55 S CA -0.471 57.495 58.200 -0.391 0.000 0.832 55 S CB 0.920 63.779 63.200 -0.567 0.000 1.166 55 S HN 0.523 nan 8.310 nan 0.000 0.493 56 F N -0.878 118.846 119.950 -0.377 0.000 2.685 56 F HA 0.843 5.370 4.527 -0.000 0.000 0.315 56 F C -0.178 175.628 175.800 0.010 0.000 1.126 56 F CA -0.941 56.885 58.000 -0.291 0.000 0.950 56 F CB 0.850 39.572 39.000 -0.464 0.000 1.360 56 F HN 0.401 nan 8.300 nan 0.000 0.469 57 S N 0.070 115.949 115.700 0.298 0.000 2.719 57 S HA 0.293 4.763 4.470 -0.001 0.000 0.285 57 S C 0.860 175.459 174.600 -0.001 0.000 1.137 57 S CA -0.574 57.725 58.200 0.166 0.000 1.012 57 S CB 1.474 64.745 63.200 0.119 0.000 1.134 57 S HN 0.728 nan 8.310 nan 0.000 0.544 58 K N 1.725 122.067 120.400 -0.097 0.000 2.152 58 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 58 K C 0.917 177.264 176.600 -0.421 0.000 1.048 58 K CA 1.822 57.958 56.287 -0.252 0.000 0.933 58 K CB -0.453 31.942 32.500 -0.175 0.000 0.721 58 K HN 0.630 nan 8.250 nan 0.000 0.447 59 D N -1.882 118.375 120.400 -0.238 0.000 2.332 59 D HA -0.115 4.525 4.640 -0.001 0.000 0.244 59 D C -0.134 176.088 176.300 -0.131 0.000 1.136 59 D CA 0.103 53.989 54.000 -0.189 0.000 0.884 59 D CB -0.677 40.095 40.800 -0.046 0.000 0.906 59 D HN 0.474 nan 8.370 nan 0.000 0.520 60 W N -0.212 121.032 121.300 -0.092 0.000 1.839 60 W HA -0.301 4.359 4.660 -0.000 0.000 0.248 60 W C 0.467 176.707 176.519 -0.466 0.000 0.999 60 W CA 0.571 57.697 57.345 -0.366 0.000 0.444 60 W CB -2.435 26.780 29.460 -0.408 0.000 2.008 60 W HN 0.225 nan 8.180 nan 0.000 1.324 61 S N 0.949 116.587 115.700 -0.103 0.000 2.564 61 S HA 0.541 5.011 4.470 -0.001 0.000 0.278 61 S C -0.113 174.300 174.600 -0.313 0.000 1.333 61 S CA -0.621 57.483 58.200 -0.160 0.000 1.048 61 S CB 0.709 63.901 63.200 -0.015 0.000 0.900 61 S HN 0.067 nan 8.310 nan 0.000 0.505 62 F N 1.914 121.658 119.950 -0.343 0.000 2.380 62 F HA 0.544 5.070 4.527 -0.001 0.000 0.325 62 F C 0.328 175.781 175.800 -0.579 0.000 1.136 62 F CA -0.474 57.190 58.000 -0.560 0.000 1.171 62 F CB 0.607 39.003 39.000 -1.006 0.000 1.230 62 F HN 0.764 nan 8.300 nan 0.000 0.554 63 Y N -0.774 119.506 120.300 -0.033 0.000 2.571 63 Y HA 0.832 5.382 4.550 -0.000 0.000 0.341 63 Y C -2.015 174.029 175.900 0.239 0.000 1.076 63 Y CA -1.929 56.211 58.100 0.067 0.000 1.029 63 Y CB 1.117 39.595 38.460 0.030 0.000 1.308 63 Y HN 0.450 nan 8.280 nan 0.000 0.461 64 L N 3.147 124.654 121.223 0.474 0.000 2.466 64 L HA 0.558 4.898 4.340 -0.001 0.000 0.258 64 L C -1.699 175.472 176.870 0.503 0.000 0.973 64 L CA -1.103 53.997 54.840 0.433 0.000 0.826 64 L CB 2.615 44.921 42.059 0.413 0.000 1.372 64 L HN 0.728 nan 8.230 nan 0.000 0.409 65 L N 1.825 123.335 121.223 0.478 0.000 2.313 65 L HA 0.561 4.901 4.340 -0.001 0.000 0.283 65 L C -1.382 175.706 176.870 0.363 0.000 1.013 65 L CA 0.020 55.181 54.840 0.535 0.000 0.816 65 L CB 1.039 43.365 42.059 0.445 0.000 1.236 65 L HN 0.262 nan 8.230 nan 0.000 0.419 66 Y N 5.320 125.806 120.300 0.310 0.000 2.361 66 Y HA 0.651 5.200 4.550 -0.001 0.000 0.332 66 Y C -0.668 175.349 175.900 0.196 0.000 1.101 66 Y CA -0.130 58.075 58.100 0.175 0.000 1.137 66 Y CB 1.522 40.024 38.460 0.071 0.000 1.207 66 Y HN 0.592 nan 8.280 nan 0.000 0.463 67 Y N -1.023 119.352 120.300 0.126 0.000 2.592 67 Y HA 0.707 5.256 4.550 -0.000 0.000 0.334 67 Y C -1.041 174.920 175.900 0.101 0.000 1.136 67 Y CA -1.222 56.923 58.100 0.076 0.000 1.042 67 Y CB 1.629 40.137 38.460 0.079 0.000 1.325 67 Y HN 0.531 nan 8.280 nan 0.000 0.457 68 T N 1.017 115.687 114.554 0.194 0.000 2.889 68 T HA 0.355 4.704 4.350 -0.001 0.000 0.315 68 T C -1.532 173.122 174.700 -0.076 0.000 1.291 68 T CA -0.722 61.410 62.100 0.053 0.000 1.028 68 T CB 1.522 70.359 68.868 -0.053 0.000 1.235 68 T HN 0.791 nan 8.240 nan 0.000 0.491 69 E N 2.218 122.253 120.200 -0.276 0.000 2.373 69 E HA 0.518 4.867 4.350 -0.001 0.000 0.267 69 E C -0.730 175.790 176.600 -0.134 0.000 1.032 69 E CA -0.240 55.814 56.400 -0.577 0.000 0.889 69 E CB 0.579 29.982 29.700 -0.497 0.000 0.984 69 E HN 0.437 nan 8.360 nan 0.000 0.425 70 F N -1.404 118.312 119.950 -0.391 0.000 2.693 70 F HA 0.434 4.960 4.527 -0.001 0.000 0.309 70 F C -1.269 174.396 175.800 -0.226 0.000 1.129 70 F CA -1.316 56.516 58.000 -0.280 0.000 0.948 70 F CB 1.136 39.889 39.000 -0.413 0.000 1.315 70 F HN 0.079 nan 8.300 nan 0.000 0.447 71 T N 4.628 118.963 114.554 -0.364 0.000 2.893 71 T HA 0.457 4.807 4.350 -0.001 0.000 0.324 71 T C -2.764 171.667 174.700 -0.448 0.000 1.082 71 T CA -1.090 60.745 62.100 -0.442 0.000 0.983 71 T CB 1.118 69.874 68.868 -0.188 0.000 1.005 71 T HN 0.489 nan 8.240 nan 0.000 0.475 72 P HA 0.241 nan 4.420 nan 0.000 0.271 72 P C -0.253 177.043 177.300 -0.005 0.000 1.218 72 P CA -0.190 62.756 63.100 -0.258 0.000 0.780 72 P CB 0.711 32.316 31.700 -0.158 0.000 0.901 73 T N -2.543 112.098 114.554 0.145 0.000 2.907 73 T HA 0.241 4.590 4.350 -0.001 0.000 0.290 73 T C 1.040 175.826 174.700 0.144 0.000 1.066 73 T CA -0.714 61.453 62.100 0.113 0.000 1.012 73 T CB 1.821 70.750 68.868 0.102 0.000 1.184 73 T HN 0.474 nan 8.240 nan 0.000 0.522 74 E N 0.565 120.821 120.200 0.094 0.000 2.153 74 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 74 E C 1.488 178.144 176.600 0.093 0.000 0.988 74 E CA 1.490 57.939 56.400 0.082 0.000 0.811 74 E CB -0.017 29.712 29.700 0.049 0.000 0.746 74 E HN 0.687 nan 8.360 nan 0.000 0.466 75 K N -0.389 120.069 120.400 0.096 0.000 2.373 75 K HA 0.185 4.504 4.320 -0.001 0.000 0.200 75 K C -0.158 176.504 176.600 0.102 0.000 1.054 75 K CA -0.168 56.169 56.287 0.084 0.000 1.065 75 K CB 0.473 33.005 32.500 0.053 0.000 0.886 75 K HN -0.125 nan 8.250 nan 0.000 0.546 76 D N 2.689 123.181 120.400 0.154 0.000 2.389 76 D HA 0.082 4.722 4.640 -0.001 0.000 0.247 76 D C -0.547 175.857 176.300 0.173 0.000 1.128 76 D CA 0.222 54.295 54.000 0.120 0.000 0.884 76 D CB 0.970 41.875 40.800 0.175 0.000 1.194 76 D HN 0.244 nan 8.370 nan 0.000 0.441 77 E N 1.532 121.731 120.200 -0.002 0.000 2.179 77 E HA 0.357 4.707 4.350 -0.001 0.000 0.275 77 E C -0.782 175.746 176.600 -0.119 0.000 0.945 77 E CA -0.637 55.811 56.400 0.080 0.000 0.792 77 E CB 1.403 31.134 29.700 0.051 0.000 1.125 77 E HN 0.338 nan 8.360 nan 0.000 0.397 78 Y N 0.370 120.832 120.300 0.270 0.000 2.602 78 Y HA 0.725 5.274 4.550 -0.000 0.000 0.342 78 Y C 0.053 176.047 175.900 0.155 0.000 1.029 78 Y CA -0.759 57.430 58.100 0.150 0.000 1.080 78 Y CB 2.280 40.750 38.460 0.017 0.000 1.284 78 Y HN 0.627 nan 8.280 nan 0.000 0.485 79 A N 0.104 123.051 122.820 0.213 0.000 2.586 79 A HA 0.652 4.972 4.320 -0.001 0.000 0.290 79 A C -1.931 175.698 177.584 0.074 0.000 1.086 79 A CA -0.751 51.373 52.037 0.144 0.000 0.665 79 A CB 1.022 20.080 19.000 0.097 0.000 1.279 79 A HN 0.849 nan 8.150 nan 0.000 0.423 80 c N 0.613 119.244 118.600 0.051 0.000 2.417 80 c HA 0.892 5.462 4.570 -0.001 0.000 0.324 80 c C -0.079 174.001 174.090 -0.017 0.000 1.240 80 c CA -0.429 55.901 56.329 0.001 0.000 1.632 80 c CB 0.774 43.291 42.510 0.011 0.000 2.241 80 c HN 0.960 nan 8.230 nan 0.000 0.499 81 R N 4.340 124.805 120.500 -0.058 0.000 2.534 81 R HA 0.823 5.163 4.340 -0.001 0.000 0.301 81 R C -1.942 174.289 176.300 -0.114 0.000 0.961 81 R CA -0.363 55.699 56.100 -0.064 0.000 0.871 81 R CB 1.654 31.921 30.300 -0.054 0.000 1.170 81 R HN 0.636 nan 8.270 nan 0.000 0.446 82 V N 4.147 123.998 119.914 -0.105 0.000 2.709 82 V HA 0.475 4.595 4.120 -0.001 0.000 0.308 82 V C -0.757 175.274 176.094 -0.105 0.000 1.062 82 V CA -0.988 61.223 62.300 -0.148 0.000 0.901 82 V CB 2.215 33.940 31.823 -0.162 0.000 1.003 82 V HN 0.807 nan 8.190 nan 0.000 0.425 83 N N 2.483 121.117 118.700 -0.111 0.000 2.272 83 N HA 0.607 5.347 4.740 -0.001 0.000 0.305 83 N C -1.325 174.177 175.510 -0.015 0.000 1.103 83 N CA -0.467 52.547 53.050 -0.059 0.000 0.791 83 N CB 2.333 40.781 38.487 -0.066 0.000 1.356 83 N HN 0.921 nan 8.380 nan 0.000 0.486 84 H N -0.324 118.680 119.070 -0.110 0.000 3.024 84 H HA 0.032 4.588 4.556 -0.000 0.000 0.324 84 H C 0.530 175.829 175.328 -0.048 0.000 1.347 84 H CA -0.389 55.597 56.048 -0.104 0.000 1.182 84 H CB 1.279 30.957 29.762 -0.140 0.000 1.889 84 H HN 0.235 nan 8.280 nan 0.000 0.528 85 V N 0.815 120.367 119.914 -0.603 0.000 2.568 85 V HA -0.177 3.943 4.120 -0.001 0.000 0.253 85 V C 1.997 178.060 176.094 -0.052 0.000 1.072 85 V CA 2.502 64.646 62.300 -0.261 0.000 1.084 85 V CB -1.570 30.100 31.823 -0.255 0.000 0.676 85 V HN 0.790 nan 8.190 nan 0.000 0.469 86 T N -1.309 113.328 114.554 0.137 0.000 3.055 86 T HA 0.194 4.544 4.350 -0.001 0.000 0.265 86 T C 0.629 175.398 174.700 0.115 0.000 1.111 86 T CA 0.407 62.621 62.100 0.190 0.000 1.118 86 T CB -0.648 68.399 68.868 0.300 0.000 0.909 86 T HN 0.498 nan 8.240 nan 0.000 0.501 87 L N 2.634 123.915 121.223 0.097 0.000 2.265 87 L HA 0.415 4.754 4.340 -0.001 0.000 0.289 87 L C 1.521 178.404 176.870 0.022 0.000 1.033 87 L CA -0.675 54.194 54.840 0.050 0.000 0.814 87 L CB 1.611 43.693 42.059 0.039 0.000 1.203 87 L HN 0.168 nan 8.230 nan 0.000 0.423 88 S N 1.350 117.060 115.700 0.016 0.000 2.428 88 S HA 0.040 4.510 4.470 -0.001 0.000 0.230 88 S C 0.710 175.310 174.600 -0.000 0.000 1.014 88 S CA 0.231 58.434 58.200 0.006 0.000 0.957 88 S CB 0.098 63.302 63.200 0.007 0.000 0.784 88 S HN 0.628 nan 8.310 nan 0.000 0.499 89 Q N 1.232 121.033 119.800 0.001 0.000 2.387 89 Q HA 0.563 4.903 4.340 -0.001 0.000 0.273 89 Q C -3.087 172.909 176.000 -0.007 0.000 1.089 89 Q CA -2.469 53.332 55.803 -0.004 0.000 0.824 89 Q CB 1.153 29.890 28.738 -0.001 0.000 1.367 89 Q HN 0.101 nan 8.270 nan 0.000 0.443 90 P HA 0.059 nan 4.420 nan 0.000 0.268 90 P C -0.589 176.701 177.300 -0.016 0.000 1.204 90 P CA -0.114 62.973 63.100 -0.022 0.000 0.768 90 P CB 0.481 32.165 31.700 -0.027 0.000 0.842 91 K N 4.018 124.405 120.400 -0.021 0.000 2.234 91 K HA 0.380 4.700 4.320 -0.001 0.000 0.277 91 K C -0.917 175.675 176.600 -0.015 0.000 1.038 91 K CA -0.089 56.190 56.287 -0.013 0.000 0.888 91 K CB -0.236 32.256 32.500 -0.014 0.000 1.091 91 K HN 0.338 nan 8.250 nan 0.000 0.467 92 I N 5.328 125.898 120.570 -0.001 0.000 2.330 92 I HA 0.279 4.449 4.170 -0.001 0.000 0.289 92 I C -0.752 175.382 176.117 0.029 0.000 1.001 92 I CA -1.275 60.030 61.300 0.008 0.000 1.193 92 I CB 1.704 39.709 38.000 0.009 0.000 1.345 92 I HN 0.217 nan 8.210 nan 0.000 0.461 93 V N 6.929 126.869 119.914 0.043 0.000 2.384 93 V HA 0.302 4.422 4.120 -0.001 0.000 0.287 93 V C 0.170 176.328 176.094 0.106 0.000 1.020 93 V CA -0.913 61.429 62.300 0.071 0.000 0.850 93 V CB 1.603 33.475 31.823 0.081 0.000 0.987 93 V HN 0.646 nan 8.190 nan 0.000 0.436 94 K N 3.284 123.752 120.400 0.113 0.000 2.218 94 K HA 0.214 4.534 4.320 -0.001 0.000 0.276 94 K C -0.573 176.172 176.600 0.242 0.000 1.022 94 K CA -0.435 55.947 56.287 0.159 0.000 0.946 94 K CB 1.208 33.779 32.500 0.118 0.000 1.000 94 K HN 0.686 nan 8.250 nan 0.000 0.468 95 W N 4.120 125.484 121.300 0.107 0.000 2.304 95 W HA 0.052 4.712 4.660 -0.001 0.000 0.313 95 W C -0.543 176.053 176.519 0.128 0.000 1.323 95 W CA -0.078 57.340 57.345 0.122 0.000 1.223 95 W CB 0.477 30.017 29.460 0.135 0.000 1.237 95 W HN 0.446 nan 8.180 nan 0.000 0.535 96 D N 5.988 126.206 120.400 -0.304 0.000 2.425 96 D HA 0.138 4.777 4.640 -0.001 0.000 0.240 96 D C 1.378 177.211 176.300 -0.780 0.000 1.080 96 D CA -0.586 53.141 54.000 -0.455 0.000 0.836 96 D CB 1.243 41.946 40.800 -0.162 0.000 1.125 96 D HN 0.698 nan 8.370 nan 0.000 0.525 97 R N 2.391 122.272 120.500 -1.031 0.000 2.249 97 R HA -0.138 4.201 4.340 -0.001 0.000 0.230 97 R C 0.225 176.403 176.300 -0.203 0.000 1.121 97 R CA 1.043 56.705 56.100 -0.731 0.000 0.997 97 R CB 0.008 29.965 30.300 -0.572 0.000 0.867 97 R HN 0.137 nan 8.270 nan 0.000 0.465 98 D N 0.133 120.431 120.400 -0.169 0.000 2.525 98 D HA 0.254 4.894 4.640 -0.001 0.000 0.229 98 D C -0.265 176.022 176.300 -0.022 0.000 1.202 98 D CA -0.064 53.902 54.000 -0.058 0.000 0.828 98 D CB 0.280 41.050 40.800 -0.051 0.000 1.008 98 D HN 0.219 nan 8.370 nan 0.000 0.493 99 M N 0.000 119.599 119.600 -0.001 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.326 55.300 0.043 0.000 0.988 99 M CB 0.000 32.620 32.600 0.034 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411