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 1hhi_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 0.000 176.287 176.300 -0.021 0.000 1.140 0 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 0 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 1 I N 1.431 121.968 120.570 -0.055 0.000 2.752 1 I HA 0.126 4.296 4.170 0.000 0.000 0.287 1 I C -0.263 175.865 176.117 0.019 0.000 1.188 1 I CA 0.497 61.766 61.300 -0.051 0.000 1.427 1 I CB 0.530 38.438 38.000 -0.153 0.000 1.365 1 I HN 0.514 nan 8.210 nan 0.000 0.585 2 Q N 5.996 125.842 119.800 0.077 0.000 2.263 2 Q HA 0.465 4.805 4.340 0.000 0.000 0.262 2 Q C -1.310 174.802 176.000 0.188 0.000 0.984 2 Q CA -0.780 55.126 55.803 0.171 0.000 0.813 2 Q CB 2.681 31.493 28.738 0.123 0.000 1.299 2 Q HN 0.580 nan 8.270 nan 0.000 0.428 3 R N 0.568 121.236 120.500 0.280 0.000 2.778 3 R HA 0.636 4.976 4.340 0.000 0.000 0.277 3 R C -0.524 175.929 176.300 0.256 0.000 0.977 3 R CA -0.724 55.511 56.100 0.226 0.000 0.950 3 R CB 2.203 32.633 30.300 0.217 0.000 1.165 3 R HN 0.307 nan 8.270 nan 0.000 0.474 4 T N 2.559 117.218 114.554 0.175 0.000 2.895 4 T HA 0.426 4.776 4.350 0.000 0.000 0.283 4 T C -2.389 172.357 174.700 0.077 0.000 1.014 4 T CA -2.189 59.989 62.100 0.130 0.000 1.037 4 T CB 1.213 70.146 68.868 0.108 0.000 1.006 4 T HN 0.360 nan 8.240 nan 0.000 0.468 5 P HA 0.258 nan 4.420 nan 0.000 0.276 5 P C -0.901 176.400 177.300 0.001 0.000 1.230 5 P CA -0.420 62.664 63.100 -0.025 0.000 0.776 5 P CB 0.731 32.251 31.700 -0.300 0.000 0.888 6 K N 2.751 123.173 120.400 0.035 0.000 2.154 6 K HA 0.535 4.855 4.320 0.000 0.000 0.264 6 K C 0.064 176.668 176.600 0.008 0.000 1.008 6 K CA -0.554 55.751 56.287 0.030 0.000 0.937 6 K CB 0.665 33.192 32.500 0.045 0.000 1.002 6 K HN 0.445 nan 8.250 nan 0.000 0.469 7 I N 1.989 122.581 120.570 0.037 0.000 2.499 7 I HA 0.172 4.342 4.170 0.000 0.000 0.288 7 I C -0.702 175.501 176.117 0.142 0.000 1.048 7 I CA -0.637 60.699 61.300 0.060 0.000 1.062 7 I CB 1.976 39.990 38.000 0.024 0.000 1.238 7 I HN 0.389 nan 8.210 nan 0.000 0.426 8 Q N 5.490 125.441 119.800 0.252 0.000 2.330 8 Q HA 0.612 4.952 4.340 0.000 0.000 0.269 8 Q C -1.351 174.918 176.000 0.449 0.000 1.022 8 Q CA -0.868 55.150 55.803 0.359 0.000 0.796 8 Q CB 3.450 32.434 28.738 0.411 0.000 1.271 8 Q HN 0.402 nan 8.270 nan 0.000 0.450 9 V N 3.631 123.780 119.914 0.393 0.000 2.384 9 V HA 0.602 4.722 4.120 0.000 0.000 0.287 9 V C -0.908 175.470 176.094 0.473 0.000 1.020 9 V CA -0.711 61.752 62.300 0.272 0.000 0.850 9 V CB 0.023 31.984 31.823 0.230 0.000 0.987 9 V HN 0.746 nan 8.190 nan 0.000 0.436 10 Y N 1.670 122.080 120.300 0.185 0.000 2.725 10 Y HA 0.816 5.366 4.550 0.000 0.000 0.333 10 Y C -0.239 175.690 175.900 0.048 0.000 1.242 10 Y CA -1.218 57.051 58.100 0.282 0.000 1.059 10 Y CB 1.019 39.609 38.460 0.217 0.000 1.306 10 Y HN 0.563 nan 8.280 nan 0.000 0.454 11 S N 0.432 116.293 115.700 0.269 0.000 2.681 11 S HA 0.492 4.962 4.470 0.000 0.000 0.299 11 S C 0.694 175.420 174.600 0.210 0.000 1.113 11 S CA -0.553 57.719 58.200 0.121 0.000 1.013 11 S CB 2.308 65.699 63.200 0.318 0.000 1.076 11 S HN 1.014 nan 8.310 nan 0.000 0.534 12 R N 0.411 120.992 120.500 0.135 0.000 2.062 12 R HA -0.030 4.310 4.340 0.000 0.000 0.231 12 R C 0.180 176.417 176.300 -0.105 0.000 1.136 12 R CA 1.118 57.204 56.100 -0.024 0.000 0.948 12 R CB -0.282 29.919 30.300 -0.165 0.000 0.845 12 R HN 0.763 nan 8.270 nan 0.000 0.430 13 H N 0.466 119.643 119.070 0.177 0.000 2.479 13 H HA 0.264 4.820 4.556 0.000 0.000 0.335 13 H C -2.201 173.232 175.328 0.174 0.000 1.142 13 H CA -2.586 53.547 56.048 0.143 0.000 1.234 13 H CB 1.011 30.840 29.762 0.111 0.000 1.503 13 H HN 0.106 nan 8.280 nan 0.000 0.510 14 P HA -0.150 nan 4.420 nan 0.000 0.255 14 P C -0.477 176.960 177.300 0.228 0.000 1.123 14 P CA 0.471 63.702 63.100 0.219 0.000 0.766 14 P CB -0.236 31.557 31.700 0.155 0.000 0.705 15 A N 4.597 127.588 122.820 0.285 0.000 2.444 15 A HA 0.166 4.486 4.320 0.000 0.000 0.273 15 A C 0.431 178.115 177.584 0.166 0.000 1.136 15 A CA -0.015 52.196 52.037 0.290 0.000 0.799 15 A CB -0.141 19.193 19.000 0.556 0.000 1.081 15 A HN 0.508 nan 8.150 nan 0.000 0.509 16 E N 2.950 123.199 120.200 0.083 0.000 2.191 16 E HA 0.193 4.543 4.350 0.000 0.000 0.263 16 E C -0.894 175.712 176.600 0.009 0.000 0.881 16 E CA -1.083 55.343 56.400 0.044 0.000 0.757 16 E CB 1.246 30.958 29.700 0.019 0.000 1.147 16 E HN 0.690 nan 8.360 nan 0.000 0.414 17 N N 1.113 119.828 118.700 0.026 0.000 2.407 17 N HA 0.032 4.772 4.740 0.000 0.000 0.250 17 N C 1.201 176.698 175.510 -0.022 0.000 1.236 17 N CA 1.344 54.400 53.050 0.011 0.000 0.879 17 N CB 0.866 39.376 38.487 0.037 0.000 1.088 17 N HN 0.914 nan 8.380 nan 0.000 0.450 18 G N 0.818 109.592 108.800 -0.043 0.000 2.284 18 G HA2 -0.328 3.632 3.960 0.000 0.000 0.261 18 G HA3 -0.328 3.632 3.960 0.000 0.000 0.261 18 G C -0.084 174.768 174.900 -0.078 0.000 0.997 18 G CA 0.459 45.529 45.100 -0.050 0.000 0.621 18 G HN 0.570 nan 8.290 nan 0.000 0.534 19 K N 1.232 121.576 120.400 -0.094 0.000 2.156 19 K HA 0.582 4.902 4.320 0.000 0.000 0.271 19 K C 0.209 176.705 176.600 -0.173 0.000 0.995 19 K CA -0.373 55.849 56.287 -0.107 0.000 0.890 19 K CB 1.589 34.042 32.500 -0.079 0.000 1.073 19 K HN 0.142 nan 8.250 nan 0.000 0.454 20 S N 1.882 117.483 115.700 -0.164 0.000 2.593 20 S HA 0.171 4.641 4.470 0.000 0.000 0.269 20 S C 0.086 174.584 174.600 -0.169 0.000 1.334 20 S CA -0.388 57.685 58.200 -0.210 0.000 1.015 20 S CB 0.397 63.498 63.200 -0.166 0.000 0.912 20 S HN 0.650 nan 8.310 nan 0.000 0.541 21 N N -0.767 117.816 118.700 -0.195 0.000 3.387 21 N HA 0.441 5.181 4.740 0.000 0.000 0.294 21 N C -2.225 173.322 175.510 0.061 0.000 1.519 21 N CA -0.618 52.467 53.050 0.058 0.000 0.875 21 N CB 0.439 38.931 38.487 0.008 0.000 1.657 21 N HN 0.408 nan 8.380 nan 0.000 0.527 22 F N 0.806 120.903 119.950 0.244 0.000 2.520 22 F HA 0.528 5.055 4.527 0.000 0.000 0.322 22 F C -0.057 175.721 175.800 -0.035 0.000 1.103 22 F CA -0.741 57.360 58.000 0.169 0.000 0.926 22 F CB 1.566 40.603 39.000 0.062 0.000 1.154 22 F HN 0.251 nan 8.300 nan 0.000 0.453 23 L N 4.816 125.846 121.223 -0.322 0.000 2.276 23 L HA 0.458 4.798 4.340 0.000 0.000 0.286 23 L C -0.689 175.934 176.870 -0.412 0.000 1.061 23 L CA -0.040 54.255 54.840 -0.909 0.000 0.807 23 L CB 0.108 41.267 42.059 -1.502 0.000 1.177 23 L HN 0.468 nan 8.230 nan 0.000 0.429 24 N N 3.342 121.743 118.700 -0.498 0.000 2.384 24 N HA 0.479 5.219 4.740 0.000 0.000 0.301 24 N C -1.453 173.812 175.510 -0.407 0.000 1.133 24 N CA -0.359 52.417 53.050 -0.457 0.000 0.853 24 N CB 1.872 39.827 38.487 -0.886 0.000 1.241 24 N HN 0.618 nan 8.380 nan 0.000 0.502 25 c N 3.071 121.615 118.600 -0.094 0.000 2.660 25 c HA 0.358 4.928 4.570 0.000 0.000 0.336 25 c C -1.221 173.044 174.090 0.292 0.000 1.058 25 c CA -0.770 55.597 56.329 0.063 0.000 1.368 25 c CB -1.237 41.293 42.510 0.033 0.000 1.884 25 c HN 0.666 nan 8.230 nan 0.000 0.454 26 Y N 6.439 126.882 120.300 0.239 0.000 2.383 26 Y HA 0.565 5.115 4.550 0.000 0.000 0.344 26 Y C 0.050 176.107 175.900 0.261 0.000 0.986 26 Y CA -0.402 57.888 58.100 0.318 0.000 1.175 26 Y CB 1.152 39.864 38.460 0.420 0.000 1.152 26 Y HN 0.657 nan 8.280 nan 0.000 0.511 27 V N 3.678 123.567 119.914 -0.042 0.000 2.459 27 V HA 0.917 5.037 4.120 0.000 0.000 0.295 27 V C -0.486 175.550 176.094 -0.097 0.000 1.029 27 V CA -0.418 61.817 62.300 -0.108 0.000 0.874 27 V CB 0.880 32.608 31.823 -0.158 0.000 0.985 27 V HN 0.813 nan 8.190 nan 0.000 0.438 28 S N 1.751 117.432 115.700 -0.031 0.000 2.651 28 S HA 0.862 5.332 4.470 0.000 0.000 0.279 28 S C 0.645 175.384 174.600 0.231 0.000 1.148 28 S CA -0.116 58.127 58.200 0.072 0.000 0.837 28 S CB 1.288 64.340 63.200 -0.246 0.000 1.138 28 S HN 2.610 nan 8.310 nan 0.000 0.478 29 G N 0.326 109.222 108.800 0.160 0.000 2.160 29 G HA2 -0.200 3.760 3.960 0.000 0.000 0.251 29 G HA3 -0.200 3.760 3.960 0.000 0.000 0.251 29 G C -0.233 174.790 174.900 0.206 0.000 1.008 29 G CA 0.718 45.899 45.100 0.136 0.000 0.724 29 G HN 1.549 nan 8.290 nan 0.000 0.514 30 F N -1.438 118.562 119.950 0.083 0.000 2.518 30 F HA 0.939 5.466 4.527 0.000 0.000 0.338 30 F C 0.141 176.119 175.800 0.298 0.000 1.065 30 F CA -1.989 56.051 58.000 0.067 0.000 1.012 30 F CB 1.403 40.267 39.000 -0.227 0.000 1.297 30 F HN 0.215 nan 8.300 nan 0.000 0.489 31 H N 0.287 119.650 119.070 0.489 0.000 3.153 31 H HA 0.251 4.808 4.556 0.000 0.000 0.323 31 H C -3.067 172.566 175.328 0.509 0.000 1.096 31 H CA -1.280 55.059 56.048 0.485 0.000 1.385 31 H CB 2.636 32.563 29.762 0.275 0.000 2.027 31 H HN 0.501 nan 8.280 nan 0.000 0.499 32 P HA 0.006 nan 4.420 nan 0.000 0.274 32 P C 0.614 178.047 177.300 0.222 0.000 1.264 32 P CA -0.043 63.265 63.100 0.347 0.000 0.795 32 P CB 0.774 32.600 31.700 0.210 0.000 1.064 33 S N -2.214 113.325 115.700 -0.270 0.000 2.515 33 S HA -0.052 4.418 4.470 0.000 0.000 0.231 33 S C 0.125 174.747 174.600 0.037 0.000 0.987 33 S CA 0.244 58.188 58.200 -0.428 0.000 0.936 33 S CB -1.026 61.509 63.200 -1.109 0.000 0.766 33 S HN 0.399 nan 8.310 nan 0.000 0.528 34 D N 1.572 122.008 120.400 0.061 0.000 2.338 34 D HA 0.554 5.194 4.640 0.000 0.000 0.255 34 D C -0.556 175.818 176.300 0.124 0.000 1.237 34 D CA 0.228 54.253 54.000 0.041 0.000 0.883 34 D CB 0.567 41.360 40.800 -0.011 0.000 1.087 34 D HN 0.348 nan 8.370 nan 0.000 0.485 35 I N 0.997 121.584 120.570 0.028 0.000 2.894 35 I HA 0.300 4.470 4.170 0.000 0.000 0.302 35 I C -1.425 174.624 176.117 -0.113 0.000 1.188 35 I CA -0.878 60.381 61.300 -0.069 0.000 1.014 35 I CB 2.180 39.956 38.000 -0.374 0.000 1.242 35 I HN 0.180 nan 8.210 nan 0.000 0.430 36 E N 5.614 125.727 120.200 -0.144 0.000 2.191 36 E HA 0.600 4.950 4.350 0.000 0.000 0.263 36 E C -1.964 174.477 176.600 -0.265 0.000 0.881 36 E CA -0.598 55.707 56.400 -0.158 0.000 0.757 36 E CB 2.004 31.644 29.700 -0.101 0.000 1.147 36 E HN 0.381 nan 8.360 nan 0.000 0.414 37 V N 4.777 124.432 119.914 -0.433 0.000 2.483 37 V HA 0.372 4.492 4.120 0.000 0.000 0.297 37 V C -0.791 175.007 176.094 -0.494 0.000 1.027 37 V CA -0.849 61.085 62.300 -0.610 0.000 0.855 37 V CB 1.893 32.983 31.823 -1.222 0.000 0.995 37 V HN 0.721 nan 8.190 nan 0.000 0.424 38 D N 4.229 124.459 120.400 -0.284 0.000 2.498 38 D HA 0.553 5.193 4.640 0.000 0.000 0.247 38 D C -0.697 175.531 176.300 -0.119 0.000 1.070 38 D CA -0.299 53.606 54.000 -0.159 0.000 0.842 38 D CB 2.899 43.643 40.800 -0.094 0.000 1.361 38 D HN 0.300 nan 8.370 nan 0.000 0.484 39 L N 2.336 123.516 121.223 -0.071 0.000 2.307 39 L HA 0.517 4.858 4.340 0.000 0.000 0.282 39 L C -0.350 176.522 176.870 0.003 0.000 1.051 39 L CA -0.629 54.186 54.840 -0.041 0.000 0.804 39 L CB 1.004 43.033 42.059 -0.051 0.000 1.197 39 L HN 0.137 nan 8.230 nan 0.000 0.431 40 L N 3.524 124.772 121.223 0.042 0.000 2.370 40 L HA 0.579 4.919 4.340 0.000 0.000 0.266 40 L C -0.547 176.373 176.870 0.084 0.000 1.002 40 L CA -0.740 54.127 54.840 0.045 0.000 0.818 40 L CB 2.297 44.366 42.059 0.016 0.000 1.325 40 L HN 0.465 nan 8.230 nan 0.000 0.418 41 K N 2.492 122.898 120.400 0.009 0.000 2.559 41 K HA 0.316 4.636 4.320 0.000 0.000 0.249 41 K C -0.624 175.880 176.600 -0.161 0.000 0.958 41 K CA -0.443 55.736 56.287 -0.180 0.000 0.901 41 K CB 0.651 33.110 32.500 -0.068 0.000 1.124 41 K HN 0.693 nan 8.250 nan 0.000 0.437 42 N N 3.262 121.842 118.700 -0.199 0.000 2.740 42 N HA -0.215 4.525 4.740 0.000 0.000 0.248 42 N C 0.589 176.064 175.510 -0.059 0.000 1.062 42 N CA 1.492 54.474 53.050 -0.114 0.000 0.704 42 N CB -1.282 37.142 38.487 -0.105 0.000 0.968 42 N HN 1.122 nan 8.380 nan 0.000 0.547 43 G N -0.632 108.142 108.800 -0.043 0.000 2.304 43 G HA2 -0.376 3.584 3.960 0.000 0.000 0.252 43 G HA3 -0.376 3.584 3.960 0.000 0.000 0.252 43 G C -0.083 174.807 174.900 -0.018 0.000 1.014 43 G CA 0.709 45.795 45.100 -0.022 0.000 0.619 43 G HN 0.622 nan 8.290 nan 0.000 0.525 44 E N 0.931 121.119 120.200 -0.020 0.000 2.289 44 E HA 0.440 4.790 4.350 0.000 0.000 0.278 44 E C 0.786 177.385 176.600 -0.001 0.000 1.032 44 E CA -0.816 55.578 56.400 -0.010 0.000 0.854 44 E CB 0.338 30.033 29.700 -0.009 0.000 1.046 44 E HN 0.332 nan 8.360 nan 0.000 0.409 45 R N 4.788 125.287 120.500 -0.001 0.000 2.458 45 R HA 0.038 4.378 4.340 0.000 0.000 0.303 45 R C -0.191 176.116 176.300 0.012 0.000 1.013 45 R CA -0.085 56.015 56.100 0.001 0.000 1.026 45 R CB 0.146 30.442 30.300 -0.006 0.000 0.948 45 R HN 0.552 nan 8.270 nan 0.000 0.417 46 I N 4.104 124.687 120.570 0.022 0.000 2.556 46 I HA -0.100 4.070 4.170 0.000 0.000 0.284 46 I C 1.682 177.810 176.117 0.018 0.000 1.114 46 I CA 0.378 61.696 61.300 0.031 0.000 1.418 46 I CB 1.113 39.138 38.000 0.042 0.000 1.394 46 I HN 0.780 nan 8.210 nan 0.000 0.552 47 E N 5.654 125.865 120.200 0.017 0.000 2.046 47 E HA -0.104 4.246 4.350 0.000 0.000 0.190 47 E C 0.947 177.553 176.600 0.009 0.000 0.982 47 E CA 0.860 57.267 56.400 0.013 0.000 0.800 47 E CB 0.337 30.044 29.700 0.011 0.000 0.756 47 E HN 0.343 nan 8.360 nan 0.000 0.449 48 K N 1.598 122.001 120.400 0.004 0.000 2.360 48 K HA 0.215 4.535 4.320 0.000 0.000 0.235 48 K C -1.587 174.996 176.600 -0.028 0.000 1.077 48 K CA -0.231 56.051 56.287 -0.008 0.000 1.035 48 K CB 0.782 33.279 32.500 -0.005 0.000 1.623 48 K HN -0.038 nan 8.250 nan 0.000 0.462 49 V N 3.609 123.505 119.914 -0.030 0.000 2.417 49 V HA 0.300 4.420 4.120 0.000 0.000 0.291 49 V C 0.133 176.132 176.094 -0.159 0.000 1.024 49 V CA -0.817 61.445 62.300 -0.064 0.000 0.861 49 V CB 1.703 33.547 31.823 0.035 0.000 0.985 49 V HN 0.562 nan 8.190 nan 0.000 0.436 50 E N 2.911 122.825 120.200 -0.476 0.000 2.254 50 E HA 0.660 5.010 4.350 0.000 0.000 0.261 50 E C -1.061 175.088 176.600 -0.752 0.000 1.051 50 E CA -0.682 55.335 56.400 -0.639 0.000 0.902 50 E CB 1.594 30.835 29.700 -0.765 0.000 1.168 50 E HN 0.956 nan 8.360 nan 0.000 0.423 51 H N -2.599 116.142 119.070 -0.548 0.000 2.980 51 H HA 0.419 4.975 4.556 0.000 0.000 0.367 51 H C -0.659 174.601 175.328 -0.112 0.000 1.206 51 H CA -1.035 54.694 56.048 -0.531 0.000 1.126 51 H CB 0.775 29.789 29.762 -1.246 0.000 1.838 51 H HN 0.434 nan 8.280 nan 0.000 0.552 52 S N 0.560 116.348 115.700 0.146 0.000 2.634 52 S HA 0.112 4.582 4.470 0.000 0.000 0.254 52 S C -0.325 174.351 174.600 0.128 0.000 1.299 52 S CA -0.618 57.657 58.200 0.124 0.000 0.974 52 S CB 0.291 63.587 63.200 0.159 0.000 1.001 52 S HN 0.705 nan 8.310 nan 0.000 0.584 53 D N 0.696 121.141 120.400 0.075 0.000 2.210 53 D HA 0.242 4.882 4.640 0.000 0.000 0.249 53 D C -0.169 176.158 176.300 0.045 0.000 1.078 53 D CA -0.529 53.509 54.000 0.064 0.000 0.875 53 D CB 0.910 41.722 40.800 0.021 0.000 1.175 53 D HN 0.418 nan 8.370 nan 0.000 0.440 54 L N 2.209 123.465 121.223 0.055 0.000 2.698 54 L HA 0.014 4.354 4.340 0.000 0.000 0.272 54 L C 0.161 177.022 176.870 -0.016 0.000 1.154 54 L CA 0.803 55.661 54.840 0.030 0.000 0.964 54 L CB -0.447 41.637 42.059 0.042 0.000 1.272 54 L HN 0.249 nan 8.230 nan 0.000 0.483 55 S N 4.349 119.908 115.700 -0.234 0.000 2.715 55 S HA 0.898 5.368 4.470 0.000 0.000 0.307 55 S C -0.794 173.525 174.600 -0.469 0.000 1.119 55 S CA -0.604 57.335 58.200 -0.434 0.000 0.937 55 S CB 0.923 63.788 63.200 -0.558 0.000 1.150 55 S HN 0.459 nan 8.310 nan 0.000 0.521 56 F N -0.639 119.105 119.950 -0.343 0.000 2.643 56 F HA 0.816 5.343 4.527 0.000 0.000 0.314 56 F C -0.167 175.628 175.800 -0.010 0.000 1.096 56 F CA -0.986 56.835 58.000 -0.299 0.000 0.953 56 F CB 0.850 39.544 39.000 -0.510 0.000 1.345 56 F HN 0.386 nan 8.300 nan 0.000 0.468 57 S N 0.295 116.160 115.700 0.274 0.000 2.713 57 S HA 0.286 4.756 4.470 0.000 0.000 0.277 57 S C 0.981 175.559 174.600 -0.037 0.000 1.168 57 S CA -0.859 57.426 58.200 0.143 0.000 0.994 57 S CB 1.407 64.678 63.200 0.119 0.000 1.054 57 S HN 0.786 nan 8.310 nan 0.000 0.555 58 K N 0.881 121.201 120.400 -0.133 0.000 2.218 58 K HA -0.169 4.151 4.320 0.000 0.000 0.205 58 K C 0.897 177.217 176.600 -0.465 0.000 1.046 58 K CA 1.640 57.753 56.287 -0.291 0.000 0.933 58 K CB -0.155 32.233 32.500 -0.187 0.000 0.728 58 K HN 0.652 nan 8.250 nan 0.000 0.454 59 D N -1.908 118.327 120.400 -0.276 0.000 2.328 59 D HA -0.118 4.522 4.640 0.000 0.000 0.221 59 D C -0.291 175.968 176.300 -0.068 0.000 1.072 59 D CA 0.003 53.892 54.000 -0.185 0.000 0.850 59 D CB -0.450 40.325 40.800 -0.041 0.000 0.922 59 D HN 0.380 nan 8.370 nan 0.000 0.516 60 W N 0.614 121.877 121.300 -0.061 0.000 2.279 60 W HA -0.253 4.407 4.660 -0.000 0.000 0.275 60 W C 0.083 176.380 176.519 -0.370 0.000 1.083 60 W CA 0.404 57.590 57.345 -0.265 0.000 0.504 60 W CB -2.601 26.686 29.460 -0.288 0.000 2.112 60 W HN 0.141 nan 8.180 nan 0.000 1.261 61 S N -0.014 115.640 115.700 -0.077 0.000 2.616 61 S HA 0.747 5.217 4.470 0.000 0.000 0.277 61 S C -0.230 174.147 174.600 -0.372 0.000 1.234 61 S CA -0.908 57.174 58.200 -0.198 0.000 1.028 61 S CB 1.191 64.391 63.200 -0.001 0.000 0.988 61 S HN 0.049 nan 8.310 nan 0.000 0.522 62 F N 1.207 120.868 119.950 -0.481 0.000 2.380 62 F HA 0.533 5.060 4.527 0.000 0.000 0.325 62 F C 0.177 175.608 175.800 -0.615 0.000 1.136 62 F CA -0.587 56.988 58.000 -0.709 0.000 1.171 62 F CB 0.571 38.863 39.000 -1.181 0.000 1.230 62 F HN 0.726 nan 8.300 nan 0.000 0.554 63 Y N -0.428 119.857 120.300 -0.025 0.000 2.513 63 Y HA 0.808 5.358 4.550 -0.000 0.000 0.340 63 Y C -1.919 174.166 175.900 0.309 0.000 1.055 63 Y CA -1.716 56.475 58.100 0.152 0.000 1.020 63 Y CB 0.991 39.516 38.460 0.107 0.000 1.301 63 Y HN 0.448 nan 8.280 nan 0.000 0.453 64 L N 3.830 125.363 121.223 0.517 0.000 2.409 64 L HA 0.568 4.908 4.340 0.000 0.000 0.262 64 L C -1.457 175.756 176.870 0.572 0.000 0.992 64 L CA -1.166 53.943 54.840 0.448 0.000 0.817 64 L CB 2.544 44.830 42.059 0.378 0.000 1.350 64 L HN 0.746 nan 8.230 nan 0.000 0.411 65 L N 2.075 123.598 121.223 0.500 0.000 2.296 65 L HA 0.532 4.872 4.340 0.000 0.000 0.286 65 L C -1.297 175.786 176.870 0.355 0.000 1.023 65 L CA 0.099 55.242 54.840 0.505 0.000 0.812 65 L CB 0.932 43.202 42.059 0.351 0.000 1.223 65 L HN 0.258 nan 8.230 nan 0.000 0.421 66 Y N 5.047 125.508 120.300 0.269 0.000 2.420 66 Y HA 0.654 5.204 4.550 -0.000 0.000 0.334 66 Y C -0.659 175.333 175.900 0.154 0.000 1.094 66 Y CA -0.247 57.944 58.100 0.152 0.000 1.126 66 Y CB 1.564 40.049 38.460 0.041 0.000 1.217 66 Y HN 0.582 nan 8.280 nan 0.000 0.462 67 Y N -1.455 118.918 120.300 0.121 0.000 2.624 67 Y HA 0.742 5.292 4.550 -0.000 0.000 0.334 67 Y C -1.094 174.884 175.900 0.130 0.000 1.155 67 Y CA -1.269 56.869 58.100 0.064 0.000 1.046 67 Y CB 1.656 40.129 38.460 0.022 0.000 1.316 67 Y HN 0.520 nan 8.280 nan 0.000 0.457 68 T N 1.158 115.879 114.554 0.277 0.000 2.932 68 T HA 0.286 4.636 4.350 0.000 0.000 0.318 68 T C -1.634 173.101 174.700 0.058 0.000 1.265 68 T CA -0.793 61.388 62.100 0.135 0.000 1.036 68 T CB 1.457 70.307 68.868 -0.030 0.000 1.209 68 T HN 0.755 nan 8.240 nan 0.000 0.484 69 E N 2.746 122.812 120.200 -0.224 0.000 2.366 69 E HA 0.429 4.779 4.350 0.000 0.000 0.266 69 E C -0.725 175.765 176.600 -0.183 0.000 1.015 69 E CA 0.022 56.039 56.400 -0.639 0.000 0.906 69 E CB 0.437 29.819 29.700 -0.531 0.000 0.979 69 E HN 0.420 nan 8.360 nan 0.000 0.443 70 F N -0.631 119.068 119.950 -0.419 0.000 2.631 70 F HA 0.439 4.966 4.527 0.000 0.000 0.308 70 F C -1.119 174.527 175.800 -0.256 0.000 1.097 70 F CA -1.185 56.623 58.000 -0.320 0.000 0.952 70 F CB 1.420 40.123 39.000 -0.496 0.000 1.307 70 F HN 0.009 nan 8.300 nan 0.000 0.450 71 T N 5.171 119.422 114.554 -0.506 0.000 2.788 71 T HA 0.439 4.789 4.350 0.000 0.000 0.296 71 T C -2.735 171.641 174.700 -0.539 0.000 1.009 71 T CA -1.194 60.597 62.100 -0.515 0.000 0.949 71 T CB 1.130 69.870 68.868 -0.212 0.000 0.946 71 T HN 0.456 nan 8.240 nan 0.000 0.453 72 P HA 0.231 nan 4.420 nan 0.000 0.269 72 P C -0.369 176.951 177.300 0.034 0.000 1.209 72 P CA -0.104 62.865 63.100 -0.218 0.000 0.776 72 P CB 0.810 32.462 31.700 -0.080 0.000 0.876 73 T N 0.241 114.916 114.554 0.201 0.000 2.906 73 T HA 0.175 4.525 4.350 0.000 0.000 0.295 73 T C 1.247 176.043 174.700 0.161 0.000 1.075 73 T CA -0.491 61.693 62.100 0.140 0.000 1.005 73 T CB 1.246 70.197 68.868 0.138 0.000 1.136 73 T HN 0.455 nan 8.240 nan 0.000 0.498 74 E N 1.836 122.096 120.200 0.100 0.000 2.274 74 E HA -0.092 4.258 4.350 0.000 0.000 0.194 74 E C 1.565 178.213 176.600 0.080 0.000 0.996 74 E CA 0.710 57.161 56.400 0.086 0.000 0.840 74 E CB 0.074 29.805 29.700 0.051 0.000 0.772 74 E HN 0.493 nan 8.360 nan 0.000 0.491 75 K N 0.856 121.301 120.400 0.074 0.000 2.242 75 K HA 0.044 4.364 4.320 0.000 0.000 0.200 75 K C -0.138 176.490 176.600 0.047 0.000 1.050 75 K CA 0.297 56.615 56.287 0.051 0.000 0.981 75 K CB -0.030 32.488 32.500 0.031 0.000 0.795 75 K HN -0.031 nan 8.250 nan 0.000 0.477 76 D N 2.966 123.408 120.400 0.069 0.000 2.348 76 D HA 0.135 4.775 4.640 0.000 0.000 0.253 76 D C -0.642 175.624 176.300 -0.056 0.000 1.161 76 D CA 0.210 54.186 54.000 -0.040 0.000 0.876 76 D CB 1.132 41.891 40.800 -0.068 0.000 1.160 76 D HN 0.145 nan 8.370 nan 0.000 0.459 77 E N 1.391 121.489 120.200 -0.169 0.000 2.249 77 E HA 0.308 4.658 4.350 0.000 0.000 0.280 77 E C -0.801 175.647 176.600 -0.254 0.000 1.016 77 E CA -0.499 55.867 56.400 -0.057 0.000 0.830 77 E CB 1.007 30.694 29.700 -0.022 0.000 1.081 77 E HN 0.330 nan 8.360 nan 0.000 0.395 78 Y N 0.518 120.977 120.300 0.263 0.000 2.499 78 Y HA 0.674 5.224 4.550 -0.000 0.000 0.347 78 Y C 0.006 176.000 175.900 0.158 0.000 0.987 78 Y CA -0.736 57.459 58.100 0.159 0.000 1.044 78 Y CB 2.240 40.734 38.460 0.058 0.000 1.245 78 Y HN 0.567 nan 8.280 nan 0.000 0.461 79 A N 0.594 123.542 122.820 0.213 0.000 2.609 79 A HA 0.678 4.998 4.320 0.000 0.000 0.291 79 A C -1.868 175.757 177.584 0.068 0.000 1.096 79 A CA -0.733 51.389 52.037 0.143 0.000 0.684 79 A CB 1.201 20.256 19.000 0.092 0.000 1.282 79 A HN 0.814 nan 8.150 nan 0.000 0.412 80 c N 1.067 119.692 118.600 0.042 0.000 2.281 80 c HA 0.736 5.306 4.570 0.000 0.000 0.323 80 c C 0.261 174.331 174.090 -0.033 0.000 1.270 80 c CA -0.472 55.847 56.329 -0.017 0.000 1.559 80 c CB -0.351 42.150 42.510 -0.016 0.000 2.239 80 c HN 0.837 nan 8.230 nan 0.000 0.488 81 R N 4.786 125.250 120.500 -0.061 0.000 2.265 81 R HA 0.718 5.058 4.340 0.000 0.000 0.319 81 R C -1.339 174.892 176.300 -0.115 0.000 1.006 81 R CA -0.228 55.832 56.100 -0.066 0.000 0.880 81 R CB 0.958 31.225 30.300 -0.055 0.000 1.077 81 R HN 0.643 nan 8.270 nan 0.000 0.454 82 V N 4.241 124.090 119.914 -0.108 0.000 2.604 82 V HA 0.403 4.523 4.120 0.000 0.000 0.305 82 V C -0.717 175.312 176.094 -0.108 0.000 1.043 82 V CA -0.932 61.278 62.300 -0.150 0.000 0.888 82 V CB 1.939 33.666 31.823 -0.161 0.000 0.995 82 V HN 0.782 nan 8.190 nan 0.000 0.429 83 N N 2.120 120.754 118.700 -0.111 0.000 2.260 83 N HA 0.524 5.264 4.740 0.000 0.000 0.293 83 N C -1.339 174.167 175.510 -0.008 0.000 1.058 83 N CA -0.444 52.574 53.050 -0.054 0.000 0.824 83 N CB 1.767 40.220 38.487 -0.057 0.000 1.551 83 N HN 0.923 nan 8.380 nan 0.000 0.475 84 H N 1.040 120.051 119.070 -0.099 0.000 2.990 84 H HA 0.224 4.780 4.556 0.000 0.000 0.336 84 H C 0.491 175.802 175.328 -0.029 0.000 1.306 84 H CA -0.464 55.537 56.048 -0.077 0.000 1.118 84 H CB 1.513 31.212 29.762 -0.105 0.000 1.856 84 H HN 0.244 nan 8.280 nan 0.000 0.538 85 V N 0.044 119.683 119.914 -0.457 0.000 3.078 85 V HA -0.118 4.002 4.120 0.000 0.000 0.265 85 V C 1.767 177.818 176.094 -0.071 0.000 1.122 85 V CA 2.015 64.183 62.300 -0.220 0.000 1.141 85 V CB -1.464 30.229 31.823 -0.217 0.000 0.735 85 V HN 0.765 nan 8.190 nan 0.000 0.498 86 T N -1.411 113.157 114.554 0.024 0.000 3.043 86 T HA 0.274 4.624 4.350 0.000 0.000 0.263 86 T C 0.643 175.385 174.700 0.069 0.000 1.094 86 T CA 0.228 62.389 62.100 0.102 0.000 1.127 86 T CB -0.403 68.602 68.868 0.229 0.000 0.905 86 T HN 0.454 nan 8.240 nan 0.000 0.490 87 L N 2.832 124.089 121.223 0.057 0.000 2.272 87 L HA 0.394 4.734 4.340 0.000 0.000 0.289 87 L C 1.515 178.392 176.870 0.012 0.000 1.032 87 L CA -0.696 54.164 54.840 0.034 0.000 0.810 87 L CB 1.574 43.651 42.059 0.031 0.000 1.205 87 L HN 0.190 nan 8.230 nan 0.000 0.422 88 S N 1.840 117.546 115.700 0.010 0.000 2.423 88 S HA -0.094 4.376 4.470 0.000 0.000 0.231 88 S C 0.458 175.057 174.600 -0.002 0.000 1.014 88 S CA 0.277 58.478 58.200 0.003 0.000 0.965 88 S CB -0.227 62.975 63.200 0.005 0.000 0.785 88 S HN 0.755 nan 8.310 nan 0.000 0.495 89 Q N -0.173 119.626 119.800 -0.001 0.000 2.340 89 Q HA 0.592 4.932 4.340 0.000 0.000 0.276 89 Q C -3.493 172.502 176.000 -0.007 0.000 1.048 89 Q CA -2.662 53.138 55.803 -0.005 0.000 0.832 89 Q CB 0.842 29.578 28.738 -0.004 0.000 1.373 89 Q HN -0.108 nan 8.270 nan 0.000 0.409 90 P HA -0.080 nan 4.420 nan 0.000 0.256 90 P C -0.922 176.366 177.300 -0.021 0.000 1.173 90 P CA 0.099 63.184 63.100 -0.024 0.000 0.768 90 P CB 0.299 31.980 31.700 -0.031 0.000 0.758 91 K N 4.847 125.233 120.400 -0.023 0.000 2.383 91 K HA 0.207 4.527 4.320 0.000 0.000 0.286 91 K C -0.468 176.121 176.600 -0.018 0.000 1.051 91 K CA 0.313 56.590 56.287 -0.016 0.000 0.974 91 K CB -0.364 32.127 32.500 -0.015 0.000 0.968 91 K HN 0.363 nan 8.250 nan 0.000 0.475 92 I N 5.601 126.168 120.570 -0.005 0.000 2.339 92 I HA 0.239 4.409 4.170 0.000 0.000 0.290 92 I C -0.715 175.414 176.117 0.021 0.000 0.994 92 I CA -1.272 60.030 61.300 0.003 0.000 1.191 92 I CB 1.599 39.602 38.000 0.005 0.000 1.343 92 I HN 0.223 nan 8.210 nan 0.000 0.458 93 V N 6.517 126.452 119.914 0.034 0.000 2.417 93 V HA 0.358 4.478 4.120 0.000 0.000 0.291 93 V C 0.055 176.204 176.094 0.092 0.000 1.024 93 V CA -0.940 61.396 62.300 0.061 0.000 0.861 93 V CB 1.606 33.473 31.823 0.074 0.000 0.985 93 V HN 0.655 nan 8.190 nan 0.000 0.436 94 K N 2.766 123.227 120.400 0.100 0.000 2.098 94 K HA 0.333 4.654 4.320 0.000 0.000 0.261 94 K C -0.735 175.990 176.600 0.208 0.000 0.987 94 K CA -0.495 55.877 56.287 0.142 0.000 0.916 94 K CB 1.387 33.946 32.500 0.098 0.000 1.039 94 K HN 0.696 nan 8.250 nan 0.000 0.455 95 W N 3.485 124.837 121.300 0.086 0.000 2.266 95 W HA 0.104 4.764 4.660 0.000 0.000 0.317 95 W C -0.644 175.943 176.519 0.114 0.000 1.310 95 W CA -0.146 57.260 57.345 0.101 0.000 1.207 95 W CB 0.501 30.023 29.460 0.103 0.000 1.199 95 W HN 0.451 nan 8.180 nan 0.000 0.544 96 D N 5.424 125.563 120.400 -0.434 0.000 2.502 96 D HA 0.182 4.822 4.640 0.000 0.000 0.249 96 D C 1.158 177.040 176.300 -0.696 0.000 1.092 96 D CA -0.657 53.057 54.000 -0.476 0.000 0.839 96 D CB 1.415 42.114 40.800 -0.169 0.000 1.264 96 D HN 0.659 nan 8.370 nan 0.000 0.511 97 R N 2.179 122.209 120.500 -0.785 0.000 2.285 97 R HA 0.037 4.377 4.340 0.000 0.000 0.213 97 R C -0.276 175.963 176.300 -0.102 0.000 1.068 97 R CA 0.807 56.623 56.100 -0.473 0.000 1.004 97 R CB 0.084 30.155 30.300 -0.382 0.000 0.873 97 R HN 0.239 nan 8.270 nan 0.000 0.467 98 D N 0.331 120.668 120.400 -0.104 0.000 2.427 98 D HA 0.222 4.863 4.640 0.000 0.000 0.224 98 D C 0.128 176.429 176.300 0.002 0.000 1.157 98 D CA 0.254 54.239 54.000 -0.024 0.000 0.828 98 D CB 0.422 41.201 40.800 -0.035 0.000 0.974 98 D HN 0.263 nan 8.370 nan 0.000 0.498 99 M N 0.000 119.615 119.600 0.024 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.336 55.300 0.061 0.000 0.988 99 M CB 0.000 32.624 32.600 0.040 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411