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 1jqy_1_V DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 P HA 0.270 nan 4.420 nan 0.000 0.269 2 P C -0.144 177.162 177.300 0.010 0.000 1.211 2 P CA 0.225 63.332 63.100 0.012 0.000 0.781 2 P CB 0.391 32.106 31.700 0.024 0.000 0.877 3 Q N -1.037 118.766 119.800 0.006 0.000 2.179 3 Q HA 0.119 4.459 4.340 0.000 0.000 0.244 3 Q C 0.039 176.040 176.000 0.001 0.000 0.808 3 Q CA 0.343 56.148 55.803 0.003 0.000 0.955 3 Q CB 0.902 29.641 28.738 0.001 0.000 1.141 3 Q HN 0.729 nan 8.270 nan 0.000 0.485 4 T N -3.227 111.328 114.554 0.001 0.000 2.900 4 T HA 0.397 4.748 4.350 0.000 0.000 0.303 4 T C 0.607 175.305 174.700 -0.003 0.000 1.142 4 T CA -0.773 61.326 62.100 -0.003 0.000 1.007 4 T CB 1.414 70.280 68.868 -0.005 0.000 1.156 4 T HN 0.088 nan 8.240 nan 0.000 0.490 5 I N 1.196 121.760 120.570 -0.011 0.000 2.394 5 I HA -0.137 4.033 4.170 0.000 0.000 0.251 5 I C 2.046 178.152 176.117 -0.018 0.000 1.136 5 I CA 1.654 62.941 61.300 -0.021 0.000 1.425 5 I CB -0.334 37.644 38.000 -0.038 0.000 1.079 5 I HN 0.887 nan 8.210 nan 0.000 0.425 6 T N 0.474 115.019 114.554 -0.015 0.000 2.580 6 T HA -0.304 4.046 4.350 0.000 0.000 0.265 6 T C 1.646 176.346 174.700 0.000 0.000 1.063 6 T CA 1.958 64.051 62.100 -0.011 0.000 1.170 6 T CB -0.499 68.362 68.868 -0.011 0.000 0.863 6 T HN 0.485 nan 8.240 nan 0.000 0.418 7 E N 0.851 121.052 120.200 0.002 0.000 2.045 7 E HA -0.220 4.130 4.350 0.000 0.000 0.212 7 E C 2.244 178.858 176.600 0.022 0.000 1.039 7 E CA 1.631 58.035 56.400 0.007 0.000 0.860 7 E CB -0.410 29.292 29.700 0.004 0.000 0.776 7 E HN 0.416 nan 8.360 nan 0.000 0.467 8 L N 0.631 121.875 121.223 0.035 0.000 2.010 8 L HA -0.308 4.032 4.340 0.000 0.000 0.219 8 L C 2.725 179.690 176.870 0.159 0.000 1.077 8 L CA 2.241 57.133 54.840 0.088 0.000 0.773 8 L CB -0.568 41.530 42.059 0.065 0.000 0.892 8 L HN 0.513 nan 8.230 nan 0.000 0.436 9 c N -0.733 117.913 118.600 0.077 0.000 2.396 9 c HA -0.226 4.344 4.570 0.000 0.000 0.281 9 c C 3.088 177.258 174.090 0.133 0.000 1.208 9 c CA 1.618 57.985 56.329 0.064 0.000 1.754 9 c CB -0.864 41.632 42.510 -0.024 0.000 2.044 9 c HN 0.760 nan 8.230 nan 0.000 0.449 10 S N 0.469 116.207 115.700 0.063 0.000 2.406 10 S HA -0.304 4.167 4.470 0.000 0.000 0.242 10 S C 1.437 176.061 174.600 0.040 0.000 1.079 10 S CA 2.367 60.594 58.200 0.045 0.000 1.133 10 S CB -0.749 62.461 63.200 0.016 0.000 1.005 10 S HN 0.766 nan 8.310 nan 0.000 0.443 11 E N -0.465 119.733 120.200 -0.003 0.000 2.169 11 E HA -0.196 4.154 4.350 0.000 0.000 0.202 11 E C -0.073 176.393 176.600 -0.223 0.000 1.016 11 E CA 1.092 57.400 56.400 -0.154 0.000 0.817 11 E CB -0.295 29.241 29.700 -0.274 0.000 0.736 11 E HN 0.600 nan 8.360 nan 0.000 0.462 12 Y N 0.679 120.998 120.300 0.032 0.000 2.335 12 Y HA 0.194 4.744 4.550 -0.000 0.000 0.323 12 Y C 0.800 176.751 175.900 0.085 0.000 1.224 12 Y CA -1.059 57.086 58.100 0.076 0.000 1.241 12 Y CB 0.788 39.308 38.460 0.100 0.000 1.235 12 Y HN -0.071 nan 8.280 nan 0.000 0.492 13 R N 1.506 122.167 120.500 0.268 0.000 2.457 13 R HA 0.421 4.761 4.340 0.000 0.000 0.284 13 R C -0.436 176.015 176.300 0.251 0.000 1.024 13 R CA -0.601 55.614 56.100 0.193 0.000 1.025 13 R CB 0.485 30.861 30.300 0.127 0.000 1.063 13 R HN 0.813 nan 8.270 nan 0.000 0.493 14 N N -0.497 118.319 118.700 0.192 0.000 2.869 14 N HA -0.146 4.594 4.740 0.000 0.000 0.249 14 N C -1.027 174.630 175.510 0.245 0.000 1.104 14 N CA 1.581 54.757 53.050 0.211 0.000 0.760 14 N CB -1.365 37.259 38.487 0.229 0.000 1.108 14 N HN 0.953 nan 8.380 nan 0.000 0.555 15 T N -2.383 112.268 114.554 0.161 0.000 2.927 15 T HA 0.736 5.086 4.350 0.000 0.000 0.286 15 T C -0.254 174.476 174.700 0.051 0.000 1.040 15 T CA -0.677 61.460 62.100 0.061 0.000 1.010 15 T CB 3.260 72.107 68.868 -0.034 0.000 1.177 15 T HN 0.206 nan 8.240 nan 0.000 0.546 16 Q N 0.090 119.900 119.800 0.016 0.000 2.468 16 Q HA 0.429 4.769 4.340 0.000 0.000 0.263 16 Q C -1.887 174.150 176.000 0.062 0.000 0.979 16 Q CA -0.787 55.049 55.803 0.055 0.000 0.932 16 Q CB 1.814 30.630 28.738 0.129 0.000 1.462 16 Q HN 0.660 nan 8.270 nan 0.000 0.403 17 I N 2.736 123.323 120.570 0.029 0.000 2.577 17 I HA 0.281 4.451 4.170 0.000 0.000 0.300 17 I C -0.725 175.446 176.117 0.090 0.000 0.990 17 I CA -0.231 61.086 61.300 0.029 0.000 1.283 17 I CB 0.963 38.953 38.000 -0.017 0.000 1.411 17 I HN 0.733 nan 8.210 nan 0.000 0.515 18 Y N 2.191 122.439 120.300 -0.087 0.000 2.544 18 Y HA 0.141 4.691 4.550 -0.000 0.000 0.347 18 Y C 0.231 176.083 175.900 -0.080 0.000 1.089 18 Y CA -0.691 57.382 58.100 -0.044 0.000 1.230 18 Y CB 0.901 39.376 38.460 0.026 0.000 1.101 18 Y HN 0.446 nan 8.280 nan 0.000 0.641 19 T N 3.849 118.422 114.554 0.031 0.000 2.800 19 T HA -0.000 4.350 4.350 0.000 0.000 0.283 19 T C 1.385 176.066 174.700 -0.032 0.000 0.999 19 T CA 0.585 62.678 62.100 -0.013 0.000 1.176 19 T CB 0.651 69.505 68.868 -0.023 0.000 0.973 19 T HN 0.392 nan 8.240 nan 0.000 0.519 20 I N 1.920 122.429 120.570 -0.102 0.000 3.172 20 I HA 0.091 4.261 4.170 0.000 0.000 0.278 20 I C 1.508 177.553 176.117 -0.121 0.000 1.174 20 I CA 0.295 61.470 61.300 -0.209 0.000 1.445 20 I CB -1.140 36.537 38.000 -0.538 0.000 1.175 20 I HN 0.815 nan 8.210 nan 0.000 0.447 21 N N 3.096 121.754 118.700 -0.069 0.000 2.691 21 N HA -0.235 4.506 4.740 0.000 0.000 0.277 21 N C -0.723 174.791 175.510 0.006 0.000 1.029 21 N CA 0.670 53.708 53.050 -0.019 0.000 0.798 21 N CB -0.368 38.113 38.487 -0.010 0.000 0.922 21 N HN 0.451 nan 8.380 nan 0.000 0.562 22 D N -0.345 120.079 120.400 0.040 0.000 2.710 22 D HA 0.217 4.857 4.640 0.000 0.000 0.276 22 D C -0.989 175.451 176.300 0.234 0.000 1.267 22 D CA -0.563 53.510 54.000 0.121 0.000 0.772 22 D CB 0.930 41.814 40.800 0.140 0.000 1.299 22 D HN 0.358 nan 8.370 nan 0.000 0.421 23 K N 0.516 121.053 120.400 0.228 0.000 2.155 23 K HA 0.552 4.873 4.320 0.000 0.000 0.237 23 K C 0.058 176.841 176.600 0.304 0.000 1.040 23 K CA -0.672 55.742 56.287 0.212 0.000 0.912 23 K CB 0.713 33.266 32.500 0.088 0.000 1.137 23 K HN 0.401 nan 8.250 nan 0.000 0.498 24 I N 1.715 122.380 120.570 0.157 0.000 2.428 24 I HA -0.013 4.157 4.170 0.000 0.000 0.289 24 I C 1.031 177.209 176.117 0.102 0.000 1.019 24 I CA -0.486 60.789 61.300 -0.041 0.000 1.351 24 I CB 1.249 39.283 38.000 0.056 0.000 1.412 24 I HN 0.627 nan 8.210 nan 0.000 0.513 25 L N 5.310 126.506 121.223 -0.044 0.000 2.145 25 L HA 0.136 4.476 4.340 0.000 0.000 0.201 25 L C 0.818 177.747 176.870 0.098 0.000 1.075 25 L CA 1.178 56.058 54.840 0.066 0.000 0.773 25 L CB 0.153 42.230 42.059 0.029 0.000 0.936 25 L HN 0.718 nan 8.230 nan 0.000 0.451 26 S N -1.568 114.092 115.700 -0.066 0.000 2.575 26 S HA 0.408 4.878 4.470 0.000 0.000 0.278 26 S C -1.269 173.162 174.600 -0.281 0.000 1.139 26 S CA -0.606 57.498 58.200 -0.159 0.000 0.954 26 S CB 1.016 64.146 63.200 -0.117 0.000 1.054 26 S HN 0.189 nan 8.310 nan 0.000 0.483 27 Y N 2.884 122.810 120.300 -0.624 0.000 2.364 27 Y HA 0.683 5.233 4.550 0.001 0.000 0.340 27 Y C -0.635 175.065 175.900 -0.334 0.000 0.975 27 Y CA -0.212 57.569 58.100 -0.531 0.000 1.089 27 Y CB 1.958 39.912 38.460 -0.842 0.000 1.192 27 Y HN 0.899 nan 8.280 nan 0.000 0.454 28 T N 4.403 118.467 114.554 -0.817 0.000 2.861 28 T HA 0.450 4.801 4.350 0.000 0.000 0.287 28 T C -1.257 173.046 174.700 -0.662 0.000 1.003 28 T CA -1.000 60.775 62.100 -0.543 0.000 0.977 28 T CB 2.030 70.719 68.868 -0.298 0.000 0.996 28 T HN 0.720 nan 8.240 nan 0.000 0.448 29 E N 1.345 121.324 120.200 -0.369 0.000 2.263 29 E HA 0.509 4.859 4.350 0.000 0.000 0.268 29 E C -1.521 175.011 176.600 -0.113 0.000 0.884 29 E CA -0.562 55.687 56.400 -0.252 0.000 0.766 29 E CB 1.817 31.458 29.700 -0.100 0.000 1.196 29 E HN 0.583 nan 8.360 nan 0.000 0.416 30 S N 3.919 119.564 115.700 -0.092 0.000 2.500 30 S HA 0.427 4.897 4.470 0.000 0.000 0.301 30 S C 0.110 174.692 174.600 -0.031 0.000 1.092 30 S CA -0.701 57.466 58.200 -0.054 0.000 1.030 30 S CB 0.821 63.989 63.200 -0.053 0.000 1.031 30 S HN 0.650 nan 8.310 nan 0.000 0.483 31 M N 3.551 123.139 119.600 -0.019 0.000 2.673 31 M HA 0.624 5.104 4.480 0.000 0.000 0.334 31 M C -0.007 176.287 176.300 -0.011 0.000 1.211 31 M CA -0.611 54.682 55.300 -0.011 0.000 0.962 31 M CB 0.395 32.993 32.600 -0.004 0.000 1.343 31 M HN 0.407 nan 8.290 nan 0.000 0.511 32 A N 1.047 123.858 122.820 -0.015 0.000 2.301 32 A HA 0.735 5.055 4.320 0.000 0.000 0.298 32 A C 0.768 178.346 177.584 -0.010 0.000 1.185 32 A CA -0.395 51.635 52.037 -0.012 0.000 0.830 32 A CB 0.164 19.156 19.000 -0.014 0.000 1.112 32 A HN 0.651 nan 8.150 nan 0.000 0.508 33 G N 1.390 110.186 108.800 -0.007 0.000 2.138 33 G HA2 0.291 4.251 3.960 0.000 0.000 0.244 33 G HA3 0.291 4.251 3.960 0.000 0.000 0.244 33 G C 0.745 175.641 174.900 -0.007 0.000 1.166 33 G CA 0.586 45.682 45.100 -0.006 0.000 0.902 33 G HN 0.970 nan 8.290 nan 0.000 0.460 34 K N 0.167 120.564 120.400 -0.005 0.000 3.583 34 K HA -0.138 4.182 4.320 0.000 0.000 0.287 34 K C 1.058 177.654 176.600 -0.006 0.000 1.269 34 K CA 1.286 57.570 56.287 -0.005 0.000 0.998 34 K CB -0.597 31.900 32.500 -0.006 0.000 1.284 34 K HN 0.570 nan 8.250 nan 0.000 0.472 35 R N 1.277 121.771 120.500 -0.010 0.000 2.727 35 R HA 0.159 4.499 4.340 0.000 0.000 0.410 35 R C -0.829 175.459 176.300 -0.019 0.000 1.101 35 R CA -0.186 55.905 56.100 -0.015 0.000 1.045 35 R CB 0.499 30.787 30.300 -0.019 0.000 1.380 35 R HN 0.104 nan 8.270 nan 0.000 0.587 36 E N 2.096 122.289 120.200 -0.013 0.000 1.814 36 E HA 0.189 4.539 4.350 0.000 0.000 0.264 36 E C 0.581 177.170 176.600 -0.017 0.000 1.179 36 E CA 0.154 56.545 56.400 -0.015 0.000 0.972 36 E CB 0.159 29.853 29.700 -0.009 0.000 1.077 36 E HN 0.287 nan 8.360 nan 0.000 0.417 37 M N -1.549 118.032 119.600 -0.032 0.000 3.008 37 M HA 0.642 5.122 4.480 0.000 0.000 0.271 37 M C -1.370 174.883 176.300 -0.078 0.000 1.265 37 M CA -1.240 54.038 55.300 -0.037 0.000 0.817 37 M CB 1.463 34.047 32.600 -0.026 0.000 1.638 37 M HN -0.081 nan 8.290 nan 0.000 0.479 38 V N 1.509 121.372 119.914 -0.084 0.000 2.656 38 V HA 0.669 4.789 4.120 0.000 0.000 0.307 38 V C -0.963 175.043 176.094 -0.147 0.000 1.051 38 V CA -0.495 61.700 62.300 -0.175 0.000 0.893 38 V CB 2.137 33.868 31.823 -0.153 0.000 0.999 38 V HN 0.710 nan 8.190 nan 0.000 0.426 39 I N 5.609 126.045 120.570 -0.223 0.000 2.509 39 I HA 0.626 4.796 4.170 0.000 0.000 0.293 39 I C -0.437 175.561 176.117 -0.198 0.000 1.020 39 I CA -0.524 60.687 61.300 -0.148 0.000 1.088 39 I CB 1.909 39.831 38.000 -0.130 0.000 1.267 39 I HN 0.600 nan 8.210 nan 0.000 0.430 40 I N 1.750 122.253 120.570 -0.112 0.000 2.740 40 I HA 0.880 5.050 4.170 0.000 0.000 0.303 40 I C -0.331 175.667 176.117 -0.198 0.000 1.044 40 I CA -0.402 60.794 61.300 -0.173 0.000 1.064 40 I CB 2.416 40.318 38.000 -0.163 0.000 1.249 40 I HN 0.616 nan 8.210 nan 0.000 0.433 41 T N 0.352 114.730 114.554 -0.294 0.000 2.906 41 T HA 0.752 5.102 4.350 0.000 0.000 0.295 41 T C -0.984 173.480 174.700 -0.392 0.000 1.075 41 T CA -0.524 61.434 62.100 -0.237 0.000 1.005 41 T CB 1.775 70.567 68.868 -0.126 0.000 1.136 41 T HN 0.515 nan 8.240 nan 0.000 0.498 42 F N -0.112 119.835 119.950 -0.005 0.000 2.640 42 F HA 0.617 5.144 4.527 -0.000 0.000 0.324 42 F C 1.650 177.463 175.800 0.021 0.000 1.077 42 F CA -1.405 56.617 58.000 0.038 0.000 0.965 42 F CB 1.989 41.027 39.000 0.063 0.000 1.351 42 F HN 0.649 nan 8.300 nan 0.000 0.487 43 K N 0.234 120.787 120.400 0.254 0.000 2.052 43 K HA -0.208 4.112 4.320 0.000 0.000 0.215 43 K C 1.886 178.554 176.600 0.113 0.000 1.053 43 K CA 2.354 58.727 56.287 0.144 0.000 0.934 43 K CB -0.325 32.255 32.500 0.133 0.000 0.717 43 K HN 0.643 nan 8.250 nan 0.000 0.450 44 S N -1.168 114.608 115.700 0.126 0.000 2.400 44 S HA -0.203 4.267 4.470 0.000 0.000 0.234 44 S C 1.535 176.175 174.600 0.066 0.000 1.049 44 S CA 1.511 59.764 58.200 0.089 0.000 1.039 44 S CB -0.344 62.911 63.200 0.091 0.000 0.856 44 S HN 0.725 nan 8.310 nan 0.000 0.465 45 G N 0.115 108.952 108.800 0.062 0.000 2.380 45 G HA2 -0.159 3.802 3.960 0.000 0.000 0.197 45 G HA3 -0.159 3.802 3.960 0.000 0.000 0.197 45 G C -0.308 174.570 174.900 -0.037 0.000 1.001 45 G CA -0.211 44.898 45.100 0.016 0.000 0.668 45 G HN 0.406 nan 8.290 nan 0.000 0.483 46 E N 1.210 121.374 120.200 -0.060 0.000 2.437 46 E HA 0.428 4.778 4.350 0.000 0.000 0.263 46 E C -0.303 176.081 176.600 -0.359 0.000 1.030 46 E CA 0.682 56.912 56.400 -0.283 0.000 0.934 46 E CB 0.742 30.183 29.700 -0.432 0.000 0.943 46 E HN 0.174 nan 8.360 nan 0.000 0.444 47 T N 2.978 117.211 114.554 -0.535 0.000 2.881 47 T HA 0.514 4.864 4.350 0.000 0.000 0.291 47 T C -0.894 173.513 174.700 -0.489 0.000 0.990 47 T CA -0.508 61.365 62.100 -0.378 0.000 0.976 47 T CB 0.183 68.934 68.868 -0.194 0.000 0.970 47 T HN 0.168 nan 8.240 nan 0.000 0.438 48 F N 2.206 122.142 119.950 -0.023 0.000 2.561 48 F HA 0.632 5.159 4.527 -0.000 0.000 0.321 48 F C 0.359 176.140 175.800 -0.032 0.000 1.065 48 F CA -1.103 56.879 58.000 -0.030 0.000 0.934 48 F CB 1.878 40.870 39.000 -0.014 0.000 1.215 48 F HN 0.479 nan 8.300 nan 0.000 0.471 49 Q N -0.053 119.869 119.800 0.203 0.000 2.445 49 Q HA 0.836 5.176 4.340 0.000 0.000 0.281 49 Q C -2.093 173.970 176.000 0.105 0.000 1.101 49 Q CA -1.055 54.809 55.803 0.101 0.000 0.833 49 Q CB 2.406 31.186 28.738 0.070 0.000 1.416 49 Q HN 0.427 nan 8.270 nan 0.000 0.451 50 V N 2.179 122.133 119.914 0.066 0.000 2.293 50 V HA 0.220 4.340 4.120 0.000 0.000 0.275 50 V C -0.388 175.750 176.094 0.073 0.000 1.021 50 V CA -0.529 61.816 62.300 0.075 0.000 0.815 50 V CB 0.889 32.737 31.823 0.043 0.000 1.025 50 V HN 0.778 nan 8.190 nan 0.000 0.448 51 E N 2.490 122.764 120.200 0.123 0.000 2.422 51 E HA 0.172 4.522 4.350 0.000 0.000 0.260 51 E C -0.270 176.388 176.600 0.097 0.000 1.108 51 E CA -0.314 56.153 56.400 0.112 0.000 0.943 51 E CB 0.958 30.741 29.700 0.137 0.000 0.961 51 E HN 0.436 nan 8.360 nan 0.000 0.443 52 V N 3.859 123.818 119.914 0.077 0.000 2.655 52 V HA 0.045 4.165 4.120 0.000 0.000 0.300 52 V C -1.998 174.169 176.094 0.121 0.000 1.044 52 V CA -1.377 60.957 62.300 0.057 0.000 1.095 52 V CB 0.294 32.136 31.823 0.031 0.000 0.952 52 V HN 0.613 nan 8.190 nan 0.000 0.485 53 P HA 0.191 nan 4.420 nan 0.000 0.258 53 P C 0.233 177.642 177.300 0.182 0.000 1.187 53 P CA 0.683 63.805 63.100 0.038 0.000 0.767 53 P CB 0.402 32.071 31.700 -0.051 0.000 0.770 54 G N 1.299 110.341 108.800 0.405 0.000 3.183 54 G HA2 0.358 4.318 3.960 0.000 0.000 0.247 54 G HA3 0.358 4.318 3.960 0.000 0.000 0.247 54 G C 0.808 175.749 174.900 0.068 0.000 1.211 54 G CA -0.065 45.115 45.100 0.133 0.000 0.835 54 G HN 0.322 nan 8.290 nan 0.000 0.604 55 S N -0.331 115.351 115.700 -0.030 0.000 2.461 55 S HA -0.116 4.354 4.470 0.000 0.000 0.228 55 S C 1.871 176.406 174.600 -0.108 0.000 1.005 55 S CA 1.568 59.739 58.200 -0.048 0.000 0.942 55 S CB -0.093 63.079 63.200 -0.048 0.000 0.776 55 S HN 0.660 nan 8.310 nan 0.000 0.514 56 Q N 1.151 120.807 119.800 -0.240 0.000 2.472 56 Q HA 0.020 4.360 4.340 0.000 0.000 0.208 56 Q C -0.423 175.359 176.000 -0.364 0.000 0.958 56 Q CA 0.682 56.278 55.803 -0.346 0.000 0.932 56 Q CB -0.653 27.779 28.738 -0.511 0.000 1.007 56 Q HN 0.749 nan 8.270 nan 0.000 0.508 57 H N 1.155 120.174 119.070 -0.084 0.000 2.467 57 H HA 0.505 5.062 4.556 0.001 0.000 0.331 57 H C -0.186 175.129 175.328 -0.021 0.000 1.120 57 H CA -0.841 55.174 56.048 -0.054 0.000 1.270 57 H CB 1.311 31.050 29.762 -0.039 0.000 1.466 57 H HN 0.221 nan 8.280 nan 0.000 0.504 58 I N -0.592 120.062 120.570 0.139 0.000 2.412 58 I HA 0.267 4.437 4.170 0.000 0.000 0.296 58 I C 0.439 176.600 176.117 0.074 0.000 0.987 58 I CA -1.019 60.332 61.300 0.085 0.000 1.180 58 I CB 1.713 39.758 38.000 0.076 0.000 1.340 58 I HN 0.652 nan 8.210 nan 0.000 0.455 59 D N 3.950 124.380 120.400 0.051 0.000 3.818 59 D HA -0.451 4.190 4.640 0.000 0.000 0.506 59 D C 1.688 178.007 176.300 0.032 0.000 1.227 59 D CA 2.673 56.695 54.000 0.036 0.000 1.422 59 D CB -1.366 39.452 40.800 0.030 0.000 0.651 59 D HN 0.787 nan 8.370 nan 0.000 0.626 60 S N -1.189 114.535 115.700 0.040 0.000 2.595 60 S HA -0.118 4.352 4.470 0.000 0.000 0.235 60 S C 1.734 176.358 174.600 0.039 0.000 0.974 60 S CA 1.013 59.236 58.200 0.038 0.000 0.942 60 S CB -0.262 62.966 63.200 0.048 0.000 0.766 60 S HN 0.497 nan 8.310 nan 0.000 0.536 61 Q N 1.117 120.942 119.800 0.043 0.000 2.302 61 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 61 Q C 2.032 178.004 176.000 -0.046 0.000 0.936 61 Q CA 1.034 56.854 55.803 0.028 0.000 0.886 61 Q CB -0.101 28.690 28.738 0.087 0.000 0.986 61 Q HN 0.846 nan 8.270 nan 0.000 0.487 62 K N 1.464 121.837 120.400 -0.045 0.000 2.020 62 K HA -0.178 4.142 4.320 0.000 0.000 0.212 62 K C 1.719 178.293 176.600 -0.044 0.000 1.050 62 K CA 1.592 57.840 56.287 -0.066 0.000 0.929 62 K CB -0.165 32.313 32.500 -0.036 0.000 0.714 62 K HN -0.066 nan 8.250 nan 0.000 0.443 63 K N 0.371 120.760 120.400 -0.018 0.000 2.148 63 K HA 0.021 4.341 4.320 0.000 0.000 0.204 63 K C 2.378 178.973 176.600 -0.009 0.000 1.050 63 K CA 1.182 57.463 56.287 -0.010 0.000 0.942 63 K CB -0.240 32.260 32.500 -0.000 0.000 0.724 63 K HN 0.344 nan 8.250 nan 0.000 0.446 64 A N 1.693 124.510 122.820 -0.005 0.000 2.014 64 A HA -0.045 4.275 4.320 0.000 0.000 0.218 64 A C 2.120 179.700 177.584 -0.007 0.000 1.163 64 A CA 0.771 52.810 52.037 0.002 0.000 0.652 64 A CB -0.484 18.526 19.000 0.017 0.000 0.808 64 A HN 0.144 nan 8.150 nan 0.000 0.449 65 I N -0.256 120.293 120.570 -0.034 0.000 2.163 65 I HA -0.203 3.967 4.170 0.000 0.000 0.240 65 I C 2.380 178.486 176.117 -0.019 0.000 1.081 65 I CA 1.191 62.465 61.300 -0.043 0.000 1.353 65 I CB -0.301 37.627 38.000 -0.120 0.000 1.054 65 I HN 0.263 nan 8.210 nan 0.000 0.407 66 E N 0.635 120.822 120.200 -0.022 0.000 2.085 66 E HA -0.269 4.081 4.350 0.000 0.000 0.194 66 E C 2.125 178.731 176.600 0.009 0.000 0.994 66 E CA 1.122 57.519 56.400 -0.004 0.000 0.801 66 E CB -0.533 29.163 29.700 -0.006 0.000 0.743 66 E HN 0.448 nan 8.360 nan 0.000 0.453 67 R N 0.125 120.629 120.500 0.007 0.000 2.096 67 R HA -0.123 4.217 4.340 0.000 0.000 0.235 67 R C 2.227 178.539 176.300 0.019 0.000 1.127 67 R CA 1.418 57.525 56.100 0.012 0.000 0.968 67 R CB -0.147 30.159 30.300 0.009 0.000 0.861 67 R HN 0.062 nan 8.270 nan 0.000 0.440 68 M N 1.330 120.941 119.600 0.018 0.000 2.132 68 M HA -0.097 4.383 4.480 0.000 0.000 0.263 68 M C 1.596 177.925 176.300 0.048 0.000 1.065 68 M CA 1.765 57.081 55.300 0.026 0.000 1.122 68 M CB -0.145 32.467 32.600 0.020 0.000 1.365 68 M HN 0.010 nan 8.290 nan 0.000 0.411 69 K N -0.197 120.233 120.400 0.050 0.000 2.097 69 K HA -0.161 4.159 4.320 0.000 0.000 0.206 69 K C 1.604 178.267 176.600 0.105 0.000 1.049 69 K CA 1.462 57.799 56.287 0.084 0.000 0.933 69 K CB -0.333 32.206 32.500 0.064 0.000 0.717 69 K HN 0.359 nan 8.250 nan 0.000 0.442 70 D N 0.240 120.678 120.400 0.063 0.000 2.092 70 D HA -0.138 4.503 4.640 0.000 0.000 0.193 70 D C 1.909 178.234 176.300 0.042 0.000 0.994 70 D CA 1.542 55.569 54.000 0.044 0.000 0.828 70 D CB -0.564 40.251 40.800 0.026 0.000 0.963 70 D HN 0.130 nan 8.370 nan 0.000 0.450 71 T N 1.355 115.936 114.554 0.044 0.000 2.746 71 T HA -0.089 4.261 4.350 0.000 0.000 0.267 71 T C 2.249 176.986 174.700 0.063 0.000 1.039 71 T CA 0.605 62.730 62.100 0.041 0.000 1.142 71 T CB -0.353 68.536 68.868 0.035 0.000 0.866 71 T HN 0.110 nan 8.240 nan 0.000 0.444 72 L N 0.482 121.764 121.223 0.098 0.000 1.989 72 L HA -0.138 4.202 4.340 0.000 0.000 0.211 72 L C 2.924 179.875 176.870 0.136 0.000 1.071 72 L CA 1.594 56.526 54.840 0.153 0.000 0.749 72 L CB -0.576 41.602 42.059 0.198 0.000 0.890 72 L HN 0.184 nan 8.230 nan 0.000 0.431 73 R N 0.324 120.862 120.500 0.064 0.000 2.094 73 R HA -0.249 4.091 4.340 0.000 0.000 0.239 73 R C 2.303 178.521 176.300 -0.137 0.000 1.137 73 R CA 2.243 58.177 56.100 -0.276 0.000 0.943 73 R CB -0.390 29.758 30.300 -0.255 0.000 0.850 73 R HN 0.242 nan 8.270 nan 0.000 0.433 74 I N 0.659 121.197 120.570 -0.052 0.000 2.546 74 I HA -0.140 4.030 4.170 0.000 0.000 0.255 74 I C 1.625 177.726 176.117 -0.025 0.000 1.163 74 I CA 1.649 62.924 61.300 -0.041 0.000 1.457 74 I CB -0.126 37.858 38.000 -0.025 0.000 1.092 74 I HN 0.151 nan 8.210 nan 0.000 0.434 75 T N -0.384 114.178 114.554 0.012 0.000 2.857 75 T HA -0.180 4.170 4.350 0.000 0.000 0.266 75 T C 1.639 176.346 174.700 0.013 0.000 1.048 75 T CA 1.674 63.788 62.100 0.024 0.000 1.139 75 T CB -0.464 68.441 68.868 0.061 0.000 0.874 75 T HN 0.502 nan 8.240 nan 0.000 0.455 76 Y N 2.035 122.301 120.300 -0.057 0.000 2.089 76 Y HA -0.095 4.455 4.550 0.000 0.000 0.282 76 Y C 1.985 177.834 175.900 -0.086 0.000 1.139 76 Y CA 1.252 59.308 58.100 -0.073 0.000 1.123 76 Y CB -0.642 37.753 38.460 -0.108 0.000 0.980 76 Y HN 0.080 nan 8.280 nan 0.000 0.493 77 L N -0.071 121.009 121.223 -0.238 0.000 2.079 77 L HA -0.241 4.100 4.340 0.000 0.000 0.210 77 L C 2.382 179.101 176.870 -0.251 0.000 1.081 77 L CA 2.072 56.746 54.840 -0.277 0.000 0.752 77 L CB -1.043 40.952 42.059 -0.107 0.000 0.896 77 L HN 0.466 nan 8.230 nan 0.000 0.433 78 T N -4.202 110.250 114.554 -0.170 0.000 3.088 78 T HA -0.008 4.342 4.350 0.000 0.000 0.259 78 T C 0.580 175.204 174.700 -0.127 0.000 1.122 78 T CA -0.053 61.976 62.100 -0.118 0.000 1.095 78 T CB -0.113 68.716 68.868 -0.066 0.000 0.930 78 T HN 0.390 nan 8.240 nan 0.000 0.508 79 E N 0.861 120.951 120.200 -0.184 0.000 2.257 79 E HA -0.123 4.227 4.350 0.000 0.000 0.217 79 E C -0.940 175.625 176.600 -0.059 0.000 1.248 79 E CA 0.165 56.477 56.400 -0.146 0.000 0.691 79 E CB -2.010 27.610 29.700 -0.133 0.000 1.185 79 E HN 0.439 nan 8.360 nan 0.000 0.377 80 T N 1.070 115.605 114.554 -0.032 0.000 2.795 80 T HA 0.251 4.601 4.350 0.000 0.000 0.282 80 T C 0.165 174.894 174.700 0.048 0.000 0.980 80 T CA -0.597 61.507 62.100 0.006 0.000 1.012 80 T CB 1.235 70.105 68.868 0.005 0.000 0.936 80 T HN 0.119 nan 8.240 nan 0.000 0.457 81 K N 3.887 124.316 120.400 0.048 0.000 2.416 81 K HA 0.277 4.597 4.320 0.000 0.000 0.283 81 K C -0.350 176.300 176.600 0.084 0.000 1.037 81 K CA -0.108 56.222 56.287 0.072 0.000 0.995 81 K CB 0.285 32.812 32.500 0.045 0.000 0.938 81 K HN 0.538 nan 8.250 nan 0.000 0.475 82 I N 3.816 124.462 120.570 0.127 0.000 2.353 82 I HA 0.021 4.191 4.170 0.000 0.000 0.293 82 I C 0.749 176.882 176.117 0.026 0.000 0.992 82 I CA -0.384 60.981 61.300 0.109 0.000 1.268 82 I CB 1.586 39.721 38.000 0.225 0.000 1.387 82 I HN 0.802 nan 8.210 nan 0.000 0.478 83 D N 5.096 125.501 120.400 0.008 0.000 2.162 83 D HA 0.079 4.719 4.640 0.000 0.000 0.252 83 D C 0.282 176.556 176.300 -0.044 0.000 1.095 83 D CA 1.294 55.283 54.000 -0.018 0.000 0.928 83 D CB 0.467 41.260 40.800 -0.011 0.000 0.989 83 D HN 0.325 nan 8.370 nan 0.000 0.401 84 K N -0.884 119.491 120.400 -0.042 0.000 2.280 84 K HA 0.688 5.008 4.320 0.000 0.000 0.234 84 K C -1.032 175.513 176.600 -0.091 0.000 1.028 84 K CA -0.579 55.673 56.287 -0.058 0.000 0.882 84 K CB 1.854 34.327 32.500 -0.045 0.000 1.194 84 K HN 0.104 nan 8.250 nan 0.000 0.458 85 L N 1.129 122.272 121.223 -0.133 0.000 2.446 85 L HA 0.356 4.696 4.340 0.000 0.000 0.268 85 L C -1.191 175.529 176.870 -0.249 0.000 0.975 85 L CA -0.873 53.818 54.840 -0.249 0.000 0.848 85 L CB 1.845 43.625 42.059 -0.465 0.000 1.225 85 L HN 0.664 nan 8.230 nan 0.000 0.410 86 c N 5.867 124.320 118.600 -0.246 0.000 2.373 86 c HA 0.702 5.272 4.570 0.000 0.000 0.354 86 c C 0.488 174.349 174.090 -0.380 0.000 1.249 86 c CA -0.408 55.772 56.329 -0.248 0.000 1.784 86 c CB -0.346 42.021 42.510 -0.239 0.000 2.408 86 c HN 0.595 nan 8.230 nan 0.000 0.542 87 V N 4.230 123.955 119.914 -0.316 0.000 3.166 87 V HA 0.723 4.843 4.120 0.000 0.000 0.317 87 V C -0.779 175.167 176.094 -0.248 0.000 1.136 87 V CA -0.955 61.143 62.300 -0.337 0.000 1.035 87 V CB 1.626 33.290 31.823 -0.264 0.000 1.110 87 V HN 0.874 nan 8.190 nan 0.000 0.450 88 W N 3.027 124.312 121.300 -0.025 0.000 2.311 88 W HA 0.386 5.046 4.660 0.000 0.000 0.317 88 W C 0.266 176.813 176.519 0.046 0.000 1.065 88 W CA -0.481 56.868 57.345 0.006 0.000 1.364 88 W CB 1.067 30.519 29.460 -0.012 0.000 1.233 88 W HN 0.981 nan 8.180 nan 0.000 0.409 89 N N 1.122 119.981 118.700 0.264 0.000 2.313 89 N HA -0.138 4.602 4.740 0.000 0.000 0.207 89 N C 0.387 175.997 175.510 0.168 0.000 1.141 89 N CA 0.082 53.260 53.050 0.212 0.000 0.830 89 N CB -0.421 38.188 38.487 0.204 0.000 1.008 89 N HN 0.225 nan 8.380 nan 0.000 0.481 90 N N 0.123 118.922 118.700 0.165 0.000 2.279 90 N HA 0.060 4.800 4.740 0.000 0.000 0.226 90 N C -0.481 175.072 175.510 0.072 0.000 1.126 90 N CA -0.017 53.092 53.050 0.099 0.000 0.846 90 N CB 0.438 38.968 38.487 0.072 0.000 1.050 90 N HN 0.021 nan 8.380 nan 0.000 0.502 91 K N -0.295 120.166 120.400 0.101 0.000 2.480 91 K HA 0.487 4.808 4.320 0.000 0.000 0.258 91 K C -0.993 175.660 176.600 0.088 0.000 0.990 91 K CA -0.434 55.900 56.287 0.078 0.000 0.857 91 K CB 1.978 34.531 32.500 0.087 0.000 1.384 91 K HN -0.117 nan 8.250 nan 0.000 0.446 92 T N 2.828 117.419 114.554 0.062 0.000 2.949 92 T HA 0.383 4.733 4.350 0.000 0.000 0.300 92 T C -2.411 172.311 174.700 0.036 0.000 0.988 92 T CA -1.118 61.012 62.100 0.050 0.000 0.993 92 T CB 1.689 70.577 68.868 0.033 0.000 0.984 92 T HN 0.308 nan 8.240 nan 0.000 0.442 93 P HA 0.233 nan 4.420 nan 0.000 0.274 93 P C 0.173 177.543 177.300 0.118 0.000 1.260 93 P CA -0.639 62.487 63.100 0.045 0.000 0.793 93 P CB 0.459 32.162 31.700 0.006 0.000 1.048 94 N N -0.649 118.158 118.700 0.179 0.000 2.345 94 N HA 0.067 4.807 4.740 0.000 0.000 0.243 94 N C -0.134 175.537 175.510 0.269 0.000 1.246 94 N CA 0.398 53.609 53.050 0.267 0.000 0.863 94 N CB 0.179 38.883 38.487 0.362 0.000 1.096 94 N HN 0.258 nan 8.380 nan 0.000 0.446 95 S N 2.353 118.197 115.700 0.241 0.000 2.438 95 S HA 0.330 4.800 4.470 0.000 0.000 0.316 95 S C -0.034 174.668 174.600 0.170 0.000 1.084 95 S CA -0.864 57.496 58.200 0.267 0.000 1.107 95 S CB 0.145 63.572 63.200 0.380 0.000 0.981 95 S HN 0.319 nan 8.310 nan 0.000 0.466 96 I N 4.505 125.097 120.570 0.036 0.000 2.668 96 I HA 0.122 4.292 4.170 0.000 0.000 0.285 96 I C 1.219 177.217 176.117 -0.200 0.000 1.168 96 I CA -0.074 61.136 61.300 -0.151 0.000 1.424 96 I CB 0.591 38.529 38.000 -0.103 0.000 1.377 96 I HN 0.777 nan 8.210 nan 0.000 0.560 97 A N 5.094 127.582 122.820 -0.554 0.000 2.127 97 A HA 0.751 5.072 4.320 0.000 0.000 0.204 97 A C 0.780 178.091 177.584 -0.455 0.000 1.243 97 A CA 0.677 52.199 52.037 -0.858 0.000 0.887 97 A CB 0.367 18.292 19.000 -1.792 0.000 0.933 97 A HN 0.830 nan 8.150 nan 0.000 0.479 98 A N -1.081 121.530 122.820 -0.349 0.000 2.586 98 A HA 0.728 5.048 4.320 0.000 0.000 0.290 98 A C -1.288 176.198 177.584 -0.164 0.000 1.086 98 A CA -0.210 51.700 52.037 -0.212 0.000 0.665 98 A CB 0.519 19.400 19.000 -0.198 0.000 1.279 98 A HN 0.602 nan 8.150 nan 0.000 0.423 99 I N -0.302 120.209 120.570 -0.099 0.000 3.195 99 I HA 0.797 4.967 4.170 0.000 0.000 0.313 99 I C -0.807 175.286 176.117 -0.040 0.000 1.237 99 I CA -0.337 60.924 61.300 -0.065 0.000 0.963 99 I CB 2.284 40.269 38.000 -0.025 0.000 1.278 99 I HN 1.152 nan 8.210 nan 0.000 0.460 100 S N 4.445 120.131 115.700 -0.023 0.000 2.556 100 S HA 0.760 5.230 4.470 0.000 0.000 0.280 100 S C -1.691 172.910 174.600 0.001 0.000 1.141 100 S CA -0.645 57.547 58.200 -0.013 0.000 0.883 100 S CB 1.520 64.708 63.200 -0.021 0.000 1.103 100 S HN 0.516 nan 8.310 nan 0.000 0.453 101 M N 2.866 122.470 119.600 0.007 0.000 2.421 101 M HA 0.614 5.094 4.480 0.000 0.000 0.287 101 M C -0.945 175.361 176.300 0.010 0.000 1.183 101 M CA -0.523 54.787 55.300 0.016 0.000 0.916 101 M CB 2.349 34.967 32.600 0.031 0.000 1.701 101 M HN 0.556 nan 8.290 nan 0.000 0.470 102 K N 1.265 121.670 120.400 0.009 0.000 2.422 102 K HA 0.560 4.880 4.320 0.000 0.000 0.251 102 K C -1.607 174.997 176.600 0.007 0.000 0.933 102 K CA -0.568 55.722 56.287 0.005 0.000 0.798 102 K CB 2.432 34.933 32.500 0.002 0.000 1.238 102 K HN 0.946 nan 8.250 nan 0.000 0.428 103 N N 0.000 118.703 118.700 0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.052 53.050 0.004 0.000 0.885 103 N CB 0.000 38.489 38.487 0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667