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 3eo1_1_I DATA FIRST_RESID 1 DATA SEQUENCE ALDTNYcFRN LEENccVRPL YIDFRQDLGW KWVHEPKGYY ANFcSGPcPY DATA SEQUENCE LRSADTTHST VLGLYNTLNP EASASPCcVP QDLEPLTILY YVGRTPKVEQ DATA SEQUENCE LSNMVVKScK cS 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 0.000 177.496 177.584 -0.146 0.000 1.274 1 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 1 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 2 L N 3.538 124.723 121.223 -0.064 0.000 2.433 2 L HA 0.456 4.796 4.340 0.000 0.000 0.256 2 L C -0.680 176.195 176.870 0.008 0.000 1.063 2 L CA -0.714 54.140 54.840 0.024 0.000 0.922 2 L CB 0.750 42.835 42.059 0.043 0.000 1.238 2 L HN 0.834 nan 8.230 nan 0.000 0.466 3 D N -1.426 118.977 120.400 0.005 0.000 2.616 3 D HA 0.316 4.956 4.640 0.000 0.000 0.260 3 D C 1.312 177.497 176.300 -0.191 0.000 1.158 3 D CA -0.155 53.793 54.000 -0.087 0.000 1.085 3 D CB 0.399 41.159 40.800 -0.067 0.000 1.222 3 D HN 0.229 nan 8.370 nan 0.000 0.626 4 T N -2.166 112.188 114.554 -0.334 0.000 2.684 4 T HA -0.210 4.140 4.350 0.000 0.000 0.267 4 T C 1.258 175.808 174.700 -0.251 0.000 1.036 4 T CA 1.179 62.908 62.100 -0.618 0.000 1.148 4 T CB -0.745 67.836 68.868 -0.478 0.000 0.863 4 T HN 0.347 nan 8.240 nan 0.000 0.436 5 N N 0.352 119.000 118.700 -0.087 0.000 2.430 5 N HA -0.095 4.645 4.740 0.000 0.000 0.186 5 N C 1.308 176.863 175.510 0.075 0.000 1.032 5 N CA 1.477 54.535 53.050 0.013 0.000 0.893 5 N CB -0.232 38.268 38.487 0.022 0.000 0.957 5 N HN 0.749 nan 8.380 nan 0.000 0.442 6 Y N -0.483 119.776 120.300 -0.067 0.000 2.701 6 Y HA 0.167 4.717 4.550 0.000 0.000 0.275 6 Y C 2.292 178.179 175.900 -0.022 0.000 1.133 6 Y CA 0.036 58.114 58.100 -0.036 0.000 1.241 6 Y CB -0.387 38.047 38.460 -0.043 0.000 1.389 6 Y HN -0.092 nan 8.280 nan 0.000 0.486 7 c N 0.842 119.361 118.600 -0.135 0.000 2.432 7 c HA -0.133 4.437 4.570 0.000 0.000 0.277 7 c C 2.480 176.543 174.090 -0.044 0.000 1.249 7 c CA 1.196 57.418 56.329 -0.178 0.000 1.725 7 c CB -1.469 40.963 42.510 -0.130 0.000 2.028 7 c HN 0.601 nan 8.230 nan 0.000 0.477 8 F N 0.856 120.717 119.950 -0.148 0.000 2.113 8 F HA -0.016 4.511 4.527 0.000 0.000 0.297 8 F C 2.482 178.193 175.800 -0.148 0.000 1.103 8 F CA 1.210 59.132 58.000 -0.130 0.000 1.248 8 F CB -1.267 37.675 39.000 -0.096 0.000 0.999 8 F HN 0.136 nan 8.300 nan 0.000 0.475 9 R N 0.251 120.784 120.500 0.055 0.000 2.355 9 R HA -0.112 4.228 4.340 0.000 0.000 0.219 9 R C -0.308 175.923 176.300 -0.116 0.000 1.107 9 R CA 0.606 56.685 56.100 -0.034 0.000 1.021 9 R CB -0.236 30.049 30.300 -0.025 0.000 0.852 9 R HN 0.351 nan 8.270 nan 0.000 0.475 10 N N -1.855 116.731 118.700 -0.191 0.000 3.167 10 N HA 0.350 5.090 4.740 0.000 0.000 0.323 10 N C -1.473 173.956 175.510 -0.135 0.000 1.478 10 N CA -0.713 52.211 53.050 -0.209 0.000 0.753 10 N CB 1.188 39.438 38.487 -0.395 0.000 1.721 10 N HN -0.157 nan 8.380 nan 0.000 0.618 11 L N 0.897 122.055 121.223 -0.108 0.000 2.556 11 L HA 0.388 4.728 4.340 0.000 0.000 0.243 11 L C -0.570 176.271 176.870 -0.049 0.000 1.331 11 L CA -0.434 54.370 54.840 -0.061 0.000 0.927 11 L CB 0.681 42.716 42.059 -0.040 0.000 1.219 11 L HN 0.486 nan 8.230 nan 0.000 0.490 12 E N 1.251 121.416 120.200 -0.060 0.000 2.360 12 E HA 0.056 4.406 4.350 0.000 0.000 0.269 12 E C 0.793 177.400 176.600 0.011 0.000 1.022 12 E CA 0.214 56.604 56.400 -0.017 0.000 0.887 12 E CB 0.895 30.591 29.700 -0.006 0.000 0.990 12 E HN 0.337 nan 8.360 nan 0.000 0.426 13 E N 2.791 123.007 120.200 0.028 0.000 2.216 13 E HA 0.045 4.395 4.350 0.000 0.000 0.192 13 E C 0.104 176.730 176.600 0.043 0.000 0.973 13 E CA 0.197 56.616 56.400 0.032 0.000 0.851 13 E CB 0.091 29.809 29.700 0.031 0.000 0.804 13 E HN 0.418 nan 8.360 nan 0.000 0.477 14 N N 0.917 119.647 118.700 0.051 0.000 2.514 14 N HA 0.042 4.782 4.740 0.000 0.000 0.299 14 N C 0.002 175.547 175.510 0.059 0.000 1.292 14 N CA -0.483 52.600 53.050 0.056 0.000 0.963 14 N CB 0.227 38.749 38.487 0.057 0.000 1.124 14 N HN 0.012 nan 8.380 nan 0.000 0.580 15 c N 0.963 119.598 118.600 0.059 0.000 2.271 15 c HA 0.080 4.650 4.570 0.000 0.000 0.397 15 c C 0.494 174.616 174.090 0.053 0.000 1.533 15 c CA -0.067 56.296 56.329 0.056 0.000 1.433 15 c CB -2.268 40.273 42.510 0.051 0.000 2.511 15 c HN 0.476 nan 8.230 nan 0.000 0.610 16 c N 4.833 123.452 118.600 0.031 0.000 3.312 16 c HA 0.518 5.088 4.570 0.000 0.000 0.332 16 c C -0.372 173.681 174.090 -0.062 0.000 1.340 16 c CA -0.717 55.616 56.329 0.007 0.000 1.265 16 c CB 1.444 43.964 42.510 0.016 0.000 1.563 16 c HN 0.797 nan 8.230 nan 0.000 0.471 17 V N 4.287 124.136 119.914 -0.108 0.000 2.637 17 V HA 0.416 4.536 4.120 0.000 0.000 0.296 17 V C -0.046 175.947 176.094 -0.169 0.000 1.046 17 V CA 0.049 62.237 62.300 -0.187 0.000 1.066 17 V CB 0.503 32.145 31.823 -0.303 0.000 0.968 17 V HN 0.671 nan 8.190 nan 0.000 0.483 18 R N 5.140 125.428 120.500 -0.352 0.000 2.534 18 R HA 0.454 4.795 4.340 0.000 0.000 0.301 18 R C -2.798 173.376 176.300 -0.210 0.000 0.961 18 R CA -2.542 53.307 56.100 -0.417 0.000 0.871 18 R CB 1.783 31.350 30.300 -1.221 0.000 1.170 18 R HN 0.427 nan 8.270 nan 0.000 0.446 19 P HA 0.144 nan 4.420 nan 0.000 0.268 19 P C -0.711 176.689 177.300 0.165 0.000 1.205 19 P CA -0.346 62.865 63.100 0.184 0.000 0.771 19 P CB 0.989 32.646 31.700 -0.072 0.000 0.858 20 L N 4.196 125.545 121.223 0.209 0.000 2.641 20 L HA 0.434 4.774 4.340 0.000 0.000 0.261 20 L C -2.075 174.628 176.870 -0.279 0.000 0.926 20 L CA -1.084 53.798 54.840 0.070 0.000 0.917 20 L CB 1.492 43.685 42.059 0.223 0.000 1.361 20 L HN 0.319 nan 8.230 nan 0.000 0.417 21 Y N 5.426 125.380 120.300 -0.577 0.000 2.341 21 Y HA 0.799 5.349 4.550 0.000 0.000 0.337 21 Y C -0.921 174.655 175.900 -0.540 0.000 1.014 21 Y CA -0.652 56.913 58.100 -0.892 0.000 1.111 21 Y CB 1.320 39.199 38.460 -0.970 0.000 1.194 21 Y HN 0.587 nan 8.280 nan 0.000 0.462 22 I N 6.158 126.032 120.570 -1.160 0.000 2.436 22 I HA 0.195 4.365 4.170 0.000 0.000 0.289 22 I C -0.973 174.495 176.117 -1.083 0.000 1.010 22 I CA -0.808 59.979 61.300 -0.855 0.000 1.098 22 I CB 1.509 39.116 38.000 -0.654 0.000 1.266 22 I HN 0.596 nan 8.210 nan 0.000 0.434 23 D N 6.180 126.172 120.400 -0.680 0.000 2.280 23 D HA 0.134 4.775 4.640 0.000 0.000 0.243 23 D C 0.814 176.890 176.300 -0.372 0.000 1.129 23 D CA -0.205 53.485 54.000 -0.516 0.000 0.848 23 D CB 0.958 41.667 40.800 -0.153 0.000 1.107 23 D HN 0.204 nan 8.370 nan 0.000 0.471 24 F N 3.669 123.457 119.950 -0.269 0.000 2.015 24 F HA -0.269 4.258 4.527 0.000 0.000 0.297 24 F C 2.490 178.162 175.800 -0.213 0.000 1.141 24 F CA 1.213 59.016 58.000 -0.328 0.000 1.192 24 F CB -0.769 38.082 39.000 -0.249 0.000 0.957 24 F HN 0.390 nan 8.300 nan 0.000 0.491 25 R N 0.031 120.600 120.500 0.116 0.000 2.113 25 R HA -0.219 4.122 4.340 0.000 0.000 0.231 25 R C 2.033 178.356 176.300 0.039 0.000 1.129 25 R CA 1.785 57.939 56.100 0.090 0.000 0.915 25 R CB -1.314 29.036 30.300 0.084 0.000 0.837 25 R HN 0.272 nan 8.270 nan 0.000 0.430 26 Q N 0.578 120.382 119.800 0.007 0.000 2.181 26 Q HA -0.117 4.223 4.340 0.000 0.000 0.205 26 Q C 1.184 177.162 176.000 -0.036 0.000 0.980 26 Q CA 1.610 57.408 55.803 -0.008 0.000 0.862 26 Q CB -0.082 28.651 28.738 -0.009 0.000 0.905 26 Q HN 0.362 nan 8.270 nan 0.000 0.429 27 D N -2.047 118.299 120.400 -0.090 0.000 2.417 27 D HA 0.146 4.786 4.640 0.000 0.000 0.207 27 D C 0.891 177.118 176.300 -0.121 0.000 1.075 27 D CA 0.244 54.175 54.000 -0.114 0.000 0.851 27 D CB 0.923 41.616 40.800 -0.178 0.000 0.976 27 D HN 0.238 nan 8.370 nan 0.000 0.505 28 L N -1.170 119.960 121.223 -0.154 0.000 3.174 28 L HA 0.298 4.638 4.340 0.000 0.000 0.283 28 L C 1.355 178.308 176.870 0.139 0.000 1.187 28 L CA 0.254 54.989 54.840 -0.175 0.000 1.018 28 L CB 0.942 42.452 42.059 -0.915 0.000 1.433 28 L HN 0.003 nan 8.230 nan 0.000 0.593 29 G N -0.236 108.646 108.800 0.138 0.000 2.168 29 G HA2 -0.274 3.686 3.960 0.000 0.000 0.263 29 G HA3 -0.274 3.686 3.960 0.000 0.000 0.263 29 G C -0.287 174.862 174.900 0.414 0.000 0.977 29 G CA -0.091 45.153 45.100 0.241 0.000 0.659 29 G HN 0.267 nan 8.290 nan 0.000 0.533 30 W N 1.892 123.276 121.300 0.140 0.000 2.429 30 W HA 0.524 5.184 4.660 0.000 0.000 0.431 30 W C 1.157 177.689 176.519 0.021 0.000 1.038 30 W CA -0.801 56.639 57.345 0.158 0.000 1.635 30 W CB -0.391 29.087 29.460 0.030 0.000 1.721 30 W HN 0.256 nan 8.180 nan 0.000 0.366 31 K N 2.210 122.805 120.400 0.324 0.000 2.522 31 K HA -0.041 4.279 4.320 0.000 0.000 0.194 31 K C 1.443 178.164 176.600 0.201 0.000 1.026 31 K CA 0.264 56.673 56.287 0.202 0.000 1.119 31 K CB -0.057 32.552 32.500 0.182 0.000 0.856 31 K HN 0.524 nan 8.250 nan 0.000 0.513 32 W N 0.390 121.748 121.300 0.098 0.000 2.812 32 W HA 0.130 4.790 4.660 0.000 0.000 0.263 32 W C 0.055 176.629 176.519 0.092 0.000 1.284 32 W CA -0.234 57.142 57.345 0.051 0.000 1.430 32 W CB -0.635 28.782 29.460 -0.071 0.000 1.088 32 W HN -0.315 nan 8.180 nan 0.000 0.623 33 V N 2.097 121.516 119.914 -0.824 0.000 2.924 33 V HA -0.027 4.093 4.120 0.000 0.000 0.305 33 V C 1.538 177.603 176.094 -0.048 0.000 1.073 33 V CA 0.395 62.285 62.300 -0.682 0.000 1.098 33 V CB 1.160 32.366 31.823 -1.029 0.000 1.000 33 V HN 0.226 nan 8.190 nan 0.000 0.484 34 H N 1.015 120.074 119.070 -0.020 0.000 2.430 34 H HA 0.309 4.865 4.556 0.000 0.000 0.297 34 H C -0.024 175.363 175.328 0.098 0.000 1.016 34 H CA 0.217 56.327 56.048 0.103 0.000 1.294 34 H CB 1.106 30.993 29.762 0.208 0.000 1.465 34 H HN 0.642 nan 8.280 nan 0.000 0.547 35 E N 1.042 121.272 120.200 0.050 0.000 2.321 35 E HA 0.268 4.618 4.350 0.000 0.000 0.278 35 E C -2.581 174.086 176.600 0.111 0.000 0.902 35 E CA -1.974 54.436 56.400 0.017 0.000 0.758 35 E CB 3.090 32.762 29.700 -0.047 0.000 1.213 35 E HN 0.279 nan 8.360 nan 0.000 0.426 36 P HA 0.235 nan 4.420 nan 0.000 0.297 36 P C 0.372 177.789 177.300 0.195 0.000 1.303 36 P CA -0.356 62.836 63.100 0.153 0.000 0.753 36 P CB 1.171 32.956 31.700 0.141 0.000 1.281 37 K N -1.238 119.217 120.400 0.091 0.000 2.393 37 K HA 0.333 4.653 4.320 0.000 0.000 0.193 37 K C 1.109 177.611 176.600 -0.164 0.000 1.026 37 K CA 0.311 56.641 56.287 0.071 0.000 1.064 37 K CB -0.006 32.534 32.500 0.066 0.000 0.833 37 K HN 0.742 nan 8.250 nan 0.000 0.521 38 G N 0.317 108.865 108.800 -0.419 0.000 2.341 38 G HA2 0.385 4.345 3.960 0.000 0.000 0.299 38 G HA3 0.385 4.345 3.960 0.000 0.000 0.299 38 G C -2.010 172.514 174.900 -0.626 0.000 1.274 38 G CA -0.628 43.856 45.100 -1.027 0.000 0.853 38 G HN 0.038 nan 8.290 nan 0.000 0.493 39 Y N -2.567 117.093 120.300 -1.067 0.000 2.779 39 Y HA 0.702 5.252 4.550 0.000 0.000 0.340 39 Y C -2.068 173.590 175.900 -0.403 0.000 1.252 39 Y CA -2.542 55.300 58.100 -0.431 0.000 1.072 39 Y CB 0.742 39.063 38.460 -0.232 0.000 1.343 39 Y HN 0.592 nan 8.280 nan 0.000 0.450 40 Y N 1.932 122.145 120.300 -0.145 0.000 2.907 40 Y HA 0.702 5.252 4.550 0.000 0.000 0.332 40 Y C 0.170 175.921 175.900 -0.248 0.000 1.211 40 Y CA -0.352 57.651 58.100 -0.160 0.000 1.387 40 Y CB 0.609 39.106 38.460 0.063 0.000 1.396 40 Y HN 0.819 nan 8.280 nan 0.000 0.519 41 A N 3.767 126.224 122.820 -0.606 0.000 2.366 41 A HA 0.354 4.674 4.320 0.000 0.000 0.322 41 A C 0.065 177.578 177.584 -0.119 0.000 1.397 41 A CA -0.755 51.095 52.037 -0.312 0.000 0.984 41 A CB -0.154 18.546 19.000 -0.501 0.000 1.149 41 A HN 0.622 nan 8.150 nan 0.000 0.540 42 N N 1.089 119.815 118.700 0.043 0.000 2.332 42 N HA 0.584 5.324 4.740 0.000 0.000 0.285 42 N C -0.137 175.478 175.510 0.175 0.000 1.292 42 N CA 0.369 53.478 53.050 0.099 0.000 0.947 42 N CB 0.103 38.647 38.487 0.094 0.000 1.084 42 N HN 0.677 nan 8.380 nan 0.000 0.529 43 F N -2.336 117.639 119.950 0.042 0.000 2.869 43 F HA 0.716 5.243 4.527 0.000 0.000 0.325 43 F C -1.350 174.474 175.800 0.039 0.000 1.184 43 F CA -1.142 56.875 58.000 0.029 0.000 0.951 43 F CB 0.914 39.923 39.000 0.015 0.000 1.421 43 F HN 0.240 nan 8.300 nan 0.000 0.501 44 c N 1.086 119.877 118.600 0.319 0.000 2.802 44 c HA 0.941 5.511 4.570 0.000 0.000 0.307 44 c C -0.532 173.743 174.090 0.309 0.000 1.222 44 c CA -0.085 56.324 56.329 0.134 0.000 1.580 44 c CB 1.181 43.745 42.510 0.090 0.000 2.119 44 c HN 1.109 nan 8.230 nan 0.000 0.479 45 S N 0.290 116.101 115.700 0.184 0.000 2.636 45 S HA 0.896 5.366 4.470 0.000 0.000 0.266 45 S C -0.727 173.945 174.600 0.120 0.000 1.147 45 S CA 0.115 58.438 58.200 0.205 0.000 0.815 45 S CB 0.997 64.405 63.200 0.347 0.000 1.119 45 S HN 2.778 nan 8.310 nan 0.000 0.470 46 G N 0.591 109.455 108.800 0.106 0.000 2.784 46 G HA2 0.213 4.174 3.960 0.000 0.000 0.686 46 G HA3 0.213 4.174 3.960 0.000 0.000 0.686 46 G C -3.356 171.585 174.900 0.068 0.000 1.156 46 G CA -0.617 44.530 45.100 0.078 0.000 0.757 46 G HN 0.738 nan 8.290 nan 0.000 0.642 47 P HA 0.209 nan 4.420 nan 0.000 0.268 47 P C 0.480 177.814 177.300 0.057 0.000 1.189 47 P CA -0.065 63.068 63.100 0.056 0.000 0.771 47 P CB 0.517 32.247 31.700 0.050 0.000 0.822 48 c N 4.592 123.227 118.600 0.059 0.000 2.842 48 c HA 0.253 4.823 4.570 0.000 0.000 0.311 48 c C -1.709 172.423 174.090 0.069 0.000 1.312 48 c CA -1.293 55.072 56.329 0.060 0.000 1.651 48 c CB -0.944 41.604 42.510 0.063 0.000 1.826 48 c HN 0.550 nan 8.230 nan 0.000 0.491 49 P HA -0.103 nan 4.420 nan 0.000 0.270 49 P C -0.196 177.179 177.300 0.125 0.000 1.227 49 P CA 0.011 63.167 63.100 0.093 0.000 0.788 49 P CB 0.634 32.381 31.700 0.078 0.000 0.926 50 Y N 2.263 122.571 120.300 0.013 0.000 2.944 50 Y HA -0.130 4.420 4.550 0.000 0.000 0.340 50 Y C 1.277 177.182 175.900 0.009 0.000 1.275 50 Y CA 0.012 58.118 58.100 0.011 0.000 1.590 50 Y CB -0.339 38.124 38.460 0.005 0.000 1.218 50 Y HN 0.249 nan 8.280 nan 0.000 0.576 51 L N 4.491 125.465 121.223 -0.416 0.000 3.597 51 L HA -0.300 4.040 4.340 0.000 0.000 0.440 51 L C -0.087 176.663 176.870 -0.200 0.000 1.277 51 L CA 0.909 55.485 54.840 -0.441 0.000 0.852 51 L CB -1.235 40.378 42.059 -0.743 0.000 1.708 51 L HN 0.705 nan 8.230 nan 0.000 0.885 52 R N 0.622 121.065 120.500 -0.095 0.000 2.287 52 R HA 0.395 4.735 4.340 0.000 0.000 0.316 52 R C 0.811 177.086 176.300 -0.041 0.000 1.050 52 R CA 0.552 56.619 56.100 -0.055 0.000 0.983 52 R CB 1.175 31.469 30.300 -0.010 0.000 1.140 52 R HN 0.256 nan 8.270 nan 0.000 0.528 53 S N 2.504 118.168 115.700 -0.059 0.000 3.559 53 S HA -0.249 4.221 4.470 0.000 0.000 0.369 53 S C 0.070 174.656 174.600 -0.024 0.000 0.987 53 S CA 0.391 58.564 58.200 -0.045 0.000 1.187 53 S CB -1.276 61.902 63.200 -0.037 0.000 0.914 53 S HN 0.868 nan 8.310 nan 0.000 0.480 54 A N 1.001 123.804 122.820 -0.029 0.000 2.546 54 A HA 0.288 4.609 4.320 0.000 0.000 0.243 54 A C 1.058 178.646 177.584 0.007 0.000 1.063 54 A CA 0.589 52.624 52.037 -0.003 0.000 0.757 54 A CB 0.109 19.102 19.000 -0.010 0.000 0.991 54 A HN 0.758 nan 8.150 nan 0.000 0.503 55 D N 1.377 121.792 120.400 0.026 0.000 2.084 55 D HA -0.038 4.602 4.640 0.000 0.000 0.196 55 D C 1.054 177.372 176.300 0.030 0.000 0.985 55 D CA 2.169 56.185 54.000 0.026 0.000 0.826 55 D CB 0.121 40.941 40.800 0.034 0.000 0.978 55 D HN 0.669 nan 8.370 nan 0.000 0.456 56 T N -4.163 110.423 114.554 0.053 0.000 2.858 56 T HA 0.379 4.729 4.350 0.000 0.000 0.285 56 T C 1.082 175.823 174.700 0.069 0.000 1.052 56 T CA -0.306 61.830 62.100 0.060 0.000 1.009 56 T CB 0.988 69.903 68.868 0.078 0.000 1.241 56 T HN -0.135 nan 8.240 nan 0.000 0.542 57 T N 0.161 114.755 114.554 0.067 0.000 2.788 57 T HA -0.172 4.178 4.350 0.000 0.000 0.268 57 T C 1.671 176.406 174.700 0.058 0.000 1.044 57 T CA 1.541 63.672 62.100 0.053 0.000 1.139 57 T CB -0.600 68.296 68.868 0.046 0.000 0.867 57 T HN 0.731 nan 8.240 nan 0.000 0.454 58 H N 1.748 120.827 119.070 0.015 0.000 2.290 58 H HA -0.059 4.497 4.556 0.000 0.000 0.298 58 H C 2.248 177.592 175.328 0.027 0.000 1.087 58 H CA 1.927 57.984 56.048 0.015 0.000 1.291 58 H CB -0.412 29.354 29.762 0.006 0.000 1.369 58 H HN 0.264 nan 8.280 nan 0.000 0.492 59 S N -0.251 115.570 115.700 0.202 0.000 2.440 59 S HA -0.123 4.347 4.470 0.000 0.000 0.238 59 S C 2.064 176.701 174.600 0.061 0.000 1.010 59 S CA 1.538 59.827 58.200 0.147 0.000 0.972 59 S CB -0.220 63.052 63.200 0.121 0.000 0.774 59 S HN 0.555 nan 8.310 nan 0.000 0.501 60 T N 1.658 116.236 114.554 0.039 0.000 2.814 60 T HA 0.028 4.378 4.350 0.000 0.000 0.254 60 T C 2.015 176.755 174.700 0.067 0.000 1.037 60 T CA 0.969 63.098 62.100 0.048 0.000 1.143 60 T CB -0.406 68.483 68.868 0.035 0.000 0.866 60 T HN 0.225 nan 8.240 nan 0.000 0.431 61 V N 2.103 122.015 119.914 -0.004 0.000 2.407 61 V HA -0.081 4.039 4.120 0.000 0.000 0.248 61 V C 2.486 178.563 176.094 -0.029 0.000 1.055 61 V CA 1.097 63.383 62.300 -0.022 0.000 1.049 61 V CB -0.668 31.095 31.823 -0.099 0.000 0.662 61 V HN 0.361 nan 8.190 nan 0.000 0.455 62 L N 0.680 121.829 121.223 -0.124 0.000 2.201 62 L HA -0.017 4.323 4.340 0.000 0.000 0.212 62 L C 2.411 179.344 176.870 0.106 0.000 1.105 62 L CA 2.011 56.825 54.840 -0.043 0.000 0.775 62 L CB -1.607 40.397 42.059 -0.092 0.000 0.913 62 L HN 0.436 nan 8.230 nan 0.000 0.440 63 G N -0.117 108.749 108.800 0.111 0.000 2.434 63 G HA2 -0.285 3.675 3.960 0.000 0.000 0.214 63 G HA3 -0.285 3.675 3.960 0.000 0.000 0.214 63 G C 1.556 176.568 174.900 0.187 0.000 1.202 63 G CA 0.703 45.906 45.100 0.172 0.000 0.788 63 G HN 0.328 nan 8.290 nan 0.000 0.539 64 L N -0.429 120.909 121.223 0.192 0.000 2.042 64 L HA -0.054 4.286 4.340 0.000 0.000 0.210 64 L C 2.436 179.288 176.870 -0.029 0.000 1.076 64 L CA 1.737 56.553 54.840 -0.040 0.000 0.749 64 L CB -0.993 41.041 42.059 -0.042 0.000 0.893 64 L HN 0.348 nan 8.230 nan 0.000 0.432 65 Y N 0.850 121.119 120.300 -0.052 0.000 2.036 65 Y HA -0.324 4.226 4.550 0.000 0.000 0.273 65 Y C 2.715 178.593 175.900 -0.036 0.000 1.135 65 Y CA 2.443 60.513 58.100 -0.049 0.000 1.106 65 Y CB -0.777 37.657 38.460 -0.043 0.000 0.976 65 Y HN 0.460 nan 8.280 nan 0.000 0.483 66 N N -0.772 117.964 118.700 0.060 0.000 2.334 66 N HA -0.189 4.551 4.740 0.000 0.000 0.187 66 N C 1.382 176.841 175.510 -0.086 0.000 1.016 66 N CA 1.727 54.763 53.050 -0.024 0.000 0.879 66 N CB -0.102 38.435 38.487 0.083 0.000 0.965 66 N HN 0.469 nan 8.380 nan 0.000 0.438 67 T N 0.758 115.265 114.554 -0.078 0.000 2.821 67 T HA -0.051 4.299 4.350 0.000 0.000 0.267 67 T C 1.700 176.316 174.700 -0.140 0.000 1.046 67 T CA 0.739 62.784 62.100 -0.090 0.000 1.139 67 T CB 0.072 68.866 68.868 -0.124 0.000 0.871 67 T HN 0.121 nan 8.240 nan 0.000 0.454 68 L N 0.589 121.688 121.223 -0.207 0.000 2.416 68 L HA 0.278 4.618 4.340 0.000 0.000 0.216 68 L C 0.227 176.952 176.870 -0.242 0.000 1.098 68 L CA 0.914 55.627 54.840 -0.210 0.000 0.840 68 L CB -0.287 41.642 42.059 -0.216 0.000 0.981 68 L HN 0.107 nan 8.230 nan 0.000 0.462 69 N N -1.250 117.246 118.700 -0.340 0.000 2.818 69 N HA 0.207 4.947 4.740 0.000 0.000 0.301 69 N C -2.083 173.317 175.510 -0.182 0.000 1.821 69 N CA -0.978 51.886 53.050 -0.309 0.000 0.930 69 N CB 0.663 38.825 38.487 -0.542 0.000 1.263 69 N HN -0.115 nan 8.380 nan 0.000 0.487 70 P HA -0.182 nan 4.420 nan 0.000 0.217 70 P C 0.312 177.595 177.300 -0.027 0.000 1.148 70 P CA 1.254 64.322 63.100 -0.053 0.000 0.834 70 P CB 0.306 31.980 31.700 -0.042 0.000 0.783 71 E N -1.612 118.568 120.200 -0.032 0.000 2.405 71 E HA 0.284 4.634 4.350 0.000 0.000 0.214 71 E C 0.931 177.534 176.600 0.006 0.000 1.101 71 E CA -0.123 56.271 56.400 -0.009 0.000 1.254 71 E CB -0.007 29.687 29.700 -0.010 0.000 1.240 71 E HN 0.181 nan 8.360 nan 0.000 0.439 72 A N 0.124 122.954 122.820 0.016 0.000 2.288 72 A HA 0.113 4.433 4.320 0.000 0.000 0.216 72 A C 1.085 178.722 177.584 0.089 0.000 1.199 72 A CA 0.458 52.536 52.037 0.068 0.000 0.891 72 A CB 0.390 19.460 19.000 0.117 0.000 0.923 72 A HN 0.111 nan 8.150 nan 0.000 0.500 73 S N -1.951 113.789 115.700 0.066 0.000 3.749 73 S HA -0.172 4.298 4.470 0.000 0.000 0.348 73 S C 0.343 174.996 174.600 0.087 0.000 1.045 73 S CA 1.078 59.317 58.200 0.065 0.000 1.051 73 S CB -1.661 61.570 63.200 0.052 0.000 0.898 73 S HN 1.932 nan 8.310 nan 0.000 0.472 74 A N 1.240 124.132 122.820 0.120 0.000 3.105 74 A HA 0.609 4.930 4.320 0.000 0.000 0.297 74 A C 0.311 177.974 177.584 0.131 0.000 0.977 74 A CA 0.366 52.484 52.037 0.136 0.000 1.020 74 A CB 0.152 19.264 19.000 0.187 0.000 1.098 74 A HN 1.382 nan 8.150 nan 0.000 0.497 75 S N 1.781 117.540 115.700 0.098 0.000 2.465 75 S HA 0.561 5.031 4.470 0.000 0.000 0.279 75 S C -2.254 172.399 174.600 0.089 0.000 1.201 75 S CA -1.208 57.046 58.200 0.090 0.000 1.053 75 S CB 0.465 63.707 63.200 0.070 0.000 0.953 75 S HN 0.400 nan 8.310 nan 0.000 0.488 76 P HA 0.107 nan 4.420 nan 0.000 0.265 76 P C -0.126 177.221 177.300 0.077 0.000 1.193 76 P CA -0.356 62.800 63.100 0.093 0.000 0.765 76 P CB 0.268 32.027 31.700 0.098 0.000 0.823 77 C N 2.940 122.283 119.300 0.072 0.000 2.480 77 C HA 0.237 4.697 4.460 0.000 0.000 0.358 77 C C 1.082 176.111 174.990 0.064 0.000 1.309 77 C CA -0.260 58.797 59.018 0.065 0.000 2.465 77 C CB 0.754 28.530 27.740 0.060 0.000 2.379 77 C HN 0.715 nan 8.230 nan 0.000 0.642 78 c N 3.902 122.543 118.600 0.068 0.000 2.265 78 c HA 0.733 5.303 4.570 0.000 0.000 0.332 78 c C -0.235 173.898 174.090 0.072 0.000 1.248 78 c CA -0.226 56.144 56.329 0.068 0.000 1.727 78 c CB -1.658 40.898 42.510 0.077 0.000 2.348 78 c HN 0.739 nan 8.230 nan 0.000 0.519 79 V N 4.376 124.325 119.914 0.059 0.000 3.007 79 V HA 0.749 4.869 4.120 0.000 0.000 0.311 79 V C -2.681 173.442 176.094 0.048 0.000 1.120 79 V CA -2.235 60.101 62.300 0.060 0.000 0.980 79 V CB 1.805 33.660 31.823 0.053 0.000 1.033 79 V HN 0.701 nan 8.190 nan 0.000 0.429 80 P HA 0.001 nan 4.420 nan 0.000 0.261 80 P C -0.262 177.055 177.300 0.029 0.000 1.183 80 P CA 0.603 63.727 63.100 0.039 0.000 0.761 80 P CB 0.971 32.702 31.700 0.052 0.000 0.785 81 Q N 1.973 121.783 119.800 0.017 0.000 2.373 81 Q HA 0.029 4.369 4.340 0.000 0.000 0.210 81 Q C -0.386 175.621 176.000 0.012 0.000 0.913 81 Q CA 0.748 56.559 55.803 0.013 0.000 0.911 81 Q CB 0.659 29.399 28.738 0.003 0.000 1.040 81 Q HN 0.487 nan 8.270 nan 0.000 0.521 82 D N 0.514 120.920 120.400 0.010 0.000 2.757 82 D HA 0.399 5.039 4.640 0.000 0.000 0.249 82 D C -1.353 174.962 176.300 0.026 0.000 1.168 82 D CA -0.375 53.633 54.000 0.013 0.000 0.870 82 D CB 1.970 42.770 40.800 0.001 0.000 1.411 82 D HN 0.015 nan 8.370 nan 0.000 0.525 83 L N 1.659 122.906 121.223 0.039 0.000 2.370 83 L HA 0.412 4.752 4.340 0.000 0.000 0.266 83 L C 0.237 177.145 176.870 0.063 0.000 1.002 83 L CA -0.533 54.343 54.840 0.059 0.000 0.818 83 L CB 2.012 44.113 42.059 0.070 0.000 1.325 83 L HN 0.218 nan 8.230 nan 0.000 0.418 84 E N 3.082 123.331 120.200 0.082 0.000 2.320 84 E HA 0.539 4.889 4.350 0.000 0.000 0.264 84 E C -2.498 174.164 176.600 0.104 0.000 0.923 84 E CA -1.761 54.688 56.400 0.082 0.000 0.796 84 E CB 2.343 32.090 29.700 0.080 0.000 1.262 84 E HN 0.313 nan 8.360 nan 0.000 0.428 85 P HA 0.237 nan 4.420 nan 0.000 0.279 85 P C -0.862 176.503 177.300 0.109 0.000 1.282 85 P CA -0.437 62.721 63.100 0.095 0.000 0.788 85 P CB 0.991 32.736 31.700 0.074 0.000 1.139 86 L N -0.322 120.957 121.223 0.094 0.000 2.534 86 L HA 0.277 4.617 4.340 0.000 0.000 0.259 86 L C -0.537 176.376 176.870 0.072 0.000 1.108 86 L CA -0.077 54.815 54.840 0.087 0.000 0.905 86 L CB 0.600 42.683 42.059 0.040 0.000 1.138 86 L HN 0.212 nan 8.230 nan 0.000 0.475 87 T N 5.156 119.756 114.554 0.077 0.000 2.923 87 T HA 0.272 4.622 4.350 0.000 0.000 0.304 87 T C 0.155 174.901 174.700 0.077 0.000 1.044 87 T CA 1.131 63.275 62.100 0.072 0.000 1.141 87 T CB -0.099 68.805 68.868 0.059 0.000 1.023 87 T HN 0.589 nan 8.240 nan 0.000 0.533 88 I N 0.127 120.748 120.570 0.085 0.000 3.264 88 I HA 0.863 5.033 4.170 0.000 0.000 0.315 88 I C -1.676 174.484 176.117 0.072 0.000 1.154 88 I CA -1.651 59.699 61.300 0.084 0.000 0.962 88 I CB 2.149 40.178 38.000 0.049 0.000 1.265 88 I HN 0.438 nan 8.210 nan 0.000 0.463 89 L N 3.956 125.215 121.223 0.060 0.000 2.406 89 L HA 0.583 4.923 4.340 0.000 0.000 0.270 89 L C -1.512 175.387 176.870 0.048 0.000 0.982 89 L CA -0.207 54.620 54.840 -0.022 0.000 0.843 89 L CB 1.414 43.464 42.059 -0.014 0.000 1.225 89 L HN 0.677 nan 8.230 nan 0.000 0.412 90 Y N 2.378 122.639 120.300 -0.065 0.000 2.536 90 Y HA 0.722 5.273 4.550 0.000 0.000 0.347 90 Y C -1.668 174.170 175.900 -0.105 0.000 1.000 90 Y CA -1.545 56.567 58.100 0.021 0.000 1.051 90 Y CB 1.032 39.624 38.460 0.220 0.000 1.259 90 Y HN 0.427 nan 8.280 nan 0.000 0.468 91 Y N 1.286 121.674 120.300 0.146 0.000 2.330 91 Y HA 0.545 5.095 4.550 0.000 0.000 0.336 91 Y C -0.446 175.529 175.900 0.125 0.000 1.036 91 Y CA -1.031 57.081 58.100 0.020 0.000 1.125 91 Y CB 2.039 40.454 38.460 -0.075 0.000 1.194 91 Y HN 0.524 nan 8.280 nan 0.000 0.469 92 V N 4.897 124.934 119.914 0.205 0.000 2.218 92 V HA 0.453 4.573 4.120 0.000 0.000 0.261 92 V C 0.683 176.856 176.094 0.131 0.000 1.142 92 V CA 0.556 62.960 62.300 0.173 0.000 0.965 92 V CB -0.227 31.667 31.823 0.118 0.000 1.190 92 V HN 1.174 nan 8.190 nan 0.000 0.478 93 G N 4.684 113.559 108.800 0.126 0.000 2.972 93 G HA2 -0.235 3.725 3.960 0.000 0.000 0.265 93 G HA3 -0.235 3.725 3.960 0.000 0.000 0.265 93 G C 0.412 175.348 174.900 0.060 0.000 1.506 93 G CA 0.069 45.212 45.100 0.072 0.000 1.016 93 G HN 0.524 nan 8.290 nan 0.000 0.563 94 R N 1.511 122.050 120.500 0.066 0.000 2.711 94 R HA 0.468 4.808 4.340 0.000 0.000 0.350 94 R C -0.260 176.130 176.300 0.150 0.000 1.146 94 R CA 0.615 56.734 56.100 0.030 0.000 1.190 94 R CB 1.073 31.352 30.300 -0.034 0.000 1.312 94 R HN 0.833 nan 8.270 nan 0.000 0.635 95 T N -1.767 112.958 114.554 0.284 0.000 2.879 95 T HA 0.485 4.835 4.350 0.000 0.000 0.290 95 T C -2.956 171.784 174.700 0.066 0.000 0.993 95 T CA -2.440 59.766 62.100 0.177 0.000 0.975 95 T CB 2.675 71.576 68.868 0.055 0.000 0.981 95 T HN -0.157 nan 8.240 nan 0.000 0.439 96 P HA 0.364 nan 4.420 nan 0.000 0.271 96 P C -0.730 176.330 177.300 -0.401 0.000 1.216 96 P CA -0.453 62.348 63.100 -0.499 0.000 0.771 96 P CB 0.437 31.999 31.700 -0.231 0.000 0.864 97 K N 2.474 122.527 120.400 -0.578 0.000 2.507 97 K HA 0.380 4.700 4.320 0.000 0.000 0.252 97 K C -1.329 174.966 176.600 -0.508 0.000 0.943 97 K CA -0.689 55.266 56.287 -0.554 0.000 0.808 97 K CB 2.200 34.176 32.500 -0.873 0.000 1.142 97 K HN 0.090 nan 8.250 nan 0.000 0.426 98 V N 3.216 122.967 119.914 -0.272 0.000 2.250 98 V HA 0.221 4.341 4.120 0.000 0.000 0.268 98 V C 0.017 176.079 176.094 -0.052 0.000 1.043 98 V CA -0.685 61.531 62.300 -0.140 0.000 0.814 98 V CB 0.943 32.714 31.823 -0.086 0.000 1.072 98 V HN 0.609 nan 8.190 nan 0.000 0.451 99 E N 1.935 122.149 120.200 0.023 0.000 2.284 99 E HA 0.527 4.877 4.350 0.000 0.000 0.255 99 E C -0.398 176.266 176.600 0.107 0.000 1.052 99 E CA -0.520 55.941 56.400 0.101 0.000 0.904 99 E CB 1.272 31.107 29.700 0.224 0.000 1.217 99 E HN 0.607 nan 8.360 nan 0.000 0.438 100 Q N 1.446 121.303 119.800 0.095 0.000 2.363 100 Q HA 0.326 4.666 4.340 0.000 0.000 0.265 100 Q C -1.405 174.646 176.000 0.085 0.000 1.032 100 Q CA -0.783 55.069 55.803 0.081 0.000 0.746 100 Q CB 0.587 29.361 28.738 0.060 0.000 1.237 100 Q HN 0.283 nan 8.270 nan 0.000 0.475 101 L N 2.224 123.502 121.223 0.091 0.000 2.380 101 L HA 0.315 4.655 4.340 0.000 0.000 0.273 101 L C 0.130 177.051 176.870 0.085 0.000 1.138 101 L CA 0.663 55.556 54.840 0.089 0.000 0.832 101 L CB 1.469 43.588 42.059 0.099 0.000 1.124 101 L HN 0.588 nan 8.230 nan 0.000 0.454 102 S N 2.633 118.380 115.700 0.080 0.000 2.672 102 S HA 0.318 4.788 4.470 0.000 0.000 0.276 102 S C 0.249 174.907 174.600 0.097 0.000 1.207 102 S CA -0.772 57.475 58.200 0.078 0.000 1.002 102 S CB 0.655 63.890 63.200 0.059 0.000 0.998 102 S HN 0.686 nan 8.310 nan 0.000 0.542 103 N N 0.643 119.399 118.700 0.093 0.000 2.698 103 N HA -0.158 4.582 4.740 0.000 0.000 0.258 103 N C 0.003 175.601 175.510 0.146 0.000 0.978 103 N CA 0.456 53.568 53.050 0.104 0.000 0.777 103 N CB -0.527 38.012 38.487 0.086 0.000 0.907 103 N HN 0.491 nan 8.380 nan 0.000 0.543 104 M N -0.900 118.806 119.600 0.177 0.000 2.567 104 M HA 0.128 4.608 4.480 0.000 0.000 0.261 104 M C 0.410 176.922 176.300 0.353 0.000 1.180 104 M CA 0.666 56.130 55.300 0.273 0.000 1.143 104 M CB 0.656 33.395 32.600 0.231 0.000 1.319 104 M HN -0.085 nan 8.290 nan 0.000 0.490 105 V N 1.154 121.218 119.914 0.250 0.000 2.638 105 V HA 0.314 4.434 4.120 0.000 0.000 0.306 105 V C -0.319 175.848 176.094 0.123 0.000 1.052 105 V CA -1.034 61.389 62.300 0.205 0.000 0.885 105 V CB 2.522 34.484 31.823 0.232 0.000 0.999 105 V HN -0.123 nan 8.190 nan 0.000 0.424 106 V N 4.950 124.918 119.914 0.090 0.000 2.405 106 V HA 0.204 4.324 4.120 0.000 0.000 0.264 106 V C 1.028 177.124 176.094 0.002 0.000 1.048 106 V CA -0.144 62.184 62.300 0.047 0.000 0.966 106 V CB 0.758 32.604 31.823 0.038 0.000 1.015 106 V HN 0.858 nan 8.190 nan 0.000 0.477 107 K N 2.845 123.241 120.400 -0.007 0.000 2.356 107 K HA 0.137 4.457 4.320 0.000 0.000 0.195 107 K C 0.765 177.309 176.600 -0.093 0.000 1.037 107 K CA 0.585 56.842 56.287 -0.049 0.000 1.014 107 K CB 0.370 32.859 32.500 -0.018 0.000 0.815 107 K HN 0.906 nan 8.250 nan 0.000 0.507 108 S N -2.723 112.939 115.700 -0.064 0.000 2.643 108 S HA 0.585 5.056 4.470 0.000 0.000 0.270 108 S C -1.168 173.409 174.600 -0.038 0.000 1.166 108 S CA -1.117 57.043 58.200 -0.066 0.000 0.815 108 S CB 1.414 64.586 63.200 -0.046 0.000 1.139 108 S HN -0.017 nan 8.310 nan 0.000 0.472 109 c N 0.673 119.256 118.600 -0.028 0.000 3.171 109 c HA 0.943 5.513 4.570 0.000 0.000 0.308 109 c C -1.424 172.667 174.090 0.001 0.000 1.334 109 c CA -0.484 55.842 56.329 -0.006 0.000 1.473 109 c CB 1.832 44.340 42.510 -0.004 0.000 1.866 109 c HN 1.232 nan 8.230 nan 0.000 0.465 110 K N 0.597 121.004 120.400 0.013 0.000 2.469 110 K HA 0.733 5.054 4.320 0.000 0.000 0.268 110 K C -1.691 174.926 176.600 0.028 0.000 1.027 110 K CA -0.507 55.788 56.287 0.014 0.000 0.893 110 K CB 0.974 33.481 32.500 0.011 0.000 1.460 110 K HN 0.533 nan 8.250 nan 0.000 0.449 111 c N 1.687 120.305 118.600 0.029 0.000 2.225 111 c HA 0.495 5.065 4.570 0.000 0.000 0.323 111 c C 0.313 174.435 174.090 0.054 0.000 1.164 111 c CA -0.235 56.120 56.329 0.044 0.000 1.565 111 c CB -0.133 42.403 42.510 0.043 0.000 2.124 111 c HN 0.730 nan 8.230 nan 0.000 0.461 112 S N 0.000 115.735 115.700 0.058 0.000 2.498 112 S HA 0.000 4.470 4.470 0.000 0.000 0.327 112 S CA 0.000 58.240 58.200 0.066 0.000 1.107 112 S CB 0.000 63.227 63.200 0.045 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517