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 1u9k_1_B DATA FIRST_RESID 25 DATA SEQUENCE EEERYDLVEG QTLTVKcPFN IMKYANSQKA WQRLPDGKEP LTLVVTQRPF DATA SEQUENCE TRPSEVHMGK FTLKHDPSEA MLQVQMTDLQ VTDSGLYRcV IYHPPNDPVV DATA SEQUENCE LFHPVRLVVT 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.501 176.600 -0.164 0.000 1.382 25 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 25 E CB 0.000 29.659 29.700 -0.069 0.000 0.812 26 E N 2.156 122.312 120.200 -0.074 0.000 2.383 26 E HA 0.231 5.663 4.350 1.804 0.000 0.264 26 E C -0.357 176.212 176.600 -0.051 0.000 1.050 26 E CA -0.411 55.985 56.400 -0.007 0.000 0.896 26 E CB 1.265 30.994 29.700 0.048 0.000 0.982 26 E HN 0.246 nan 8.360 nan 0.000 0.424 27 E N 2.665 122.912 120.200 0.078 0.000 2.166 27 E HA 0.198 5.630 4.350 1.804 0.000 0.275 27 E C -0.831 175.916 176.600 0.246 0.000 0.941 27 E CA -0.945 55.518 56.400 0.104 0.000 0.784 27 E CB 1.255 31.109 29.700 0.256 0.000 1.115 27 E HN 0.441 nan 8.360 nan 0.000 0.399 28 R N 3.407 123.973 120.500 0.109 0.000 2.340 28 R HA 0.209 5.632 4.340 1.804 0.000 0.300 28 R C -1.344 175.016 176.300 0.099 0.000 1.069 28 R CA -0.095 56.091 56.100 0.143 0.000 0.984 28 R CB 0.483 30.820 30.300 0.061 0.000 1.003 28 R HN 0.461 nan 8.270 nan 0.000 0.459 29 Y N 1.995 122.367 120.300 0.120 0.000 2.326 29 Y HA 0.244 5.899 4.550 1.841 0.000 0.331 29 Y C -0.475 175.475 175.900 0.084 0.000 0.962 29 Y CA -0.804 57.360 58.100 0.107 0.000 1.167 29 Y CB 1.896 40.431 38.460 0.125 0.000 1.148 29 Y HN 0.463 nan 8.280 nan 0.000 0.463 30 D N 5.763 126.260 120.400 0.162 0.000 2.441 30 D HA 0.496 6.219 4.640 1.804 0.000 0.231 30 D C -0.671 175.688 176.300 0.097 0.000 1.073 30 D CA 0.074 54.141 54.000 0.110 0.000 0.850 30 D CB 1.184 42.022 40.800 0.062 0.000 1.062 30 D HN 0.474 nan 8.370 nan 0.000 0.524 31 L N 0.654 121.935 121.223 0.097 0.000 2.277 31 L HA 0.609 6.031 4.340 1.804 0.000 0.254 31 L C -0.230 176.672 176.870 0.054 0.000 1.044 31 L CA -1.298 53.586 54.840 0.073 0.000 0.842 31 L CB 1.951 44.057 42.059 0.079 0.000 1.422 31 L HN -0.092 nan 8.230 nan 0.000 0.422 32 V N -0.138 119.800 119.914 0.039 0.000 2.547 32 V HA 0.188 5.390 4.120 1.804 0.000 0.299 32 V C -0.111 175.997 176.094 0.023 0.000 1.040 32 V CA -0.848 61.469 62.300 0.029 0.000 0.913 32 V CB 1.520 33.356 31.823 0.021 0.000 0.992 32 V HN 0.834 nan 8.190 nan 0.000 0.449 33 E N 2.848 123.061 120.200 0.021 0.000 2.529 33 E HA 0.299 5.731 4.350 1.804 0.000 0.259 33 E C 0.970 177.572 176.600 0.004 0.000 0.966 33 E CA 0.545 56.953 56.400 0.014 0.000 0.937 33 E CB 0.217 29.925 29.700 0.014 0.000 0.923 33 E HN 1.127 nan 8.360 nan 0.000 0.468 34 G N 2.615 111.412 108.800 -0.004 0.000 2.232 34 G HA2 -0.276 4.766 3.960 1.804 0.000 0.226 34 G HA3 -0.276 4.766 3.960 1.804 0.000 0.226 34 G C 0.250 175.140 174.900 -0.016 0.000 0.996 34 G CA 0.126 45.218 45.100 -0.013 0.000 0.626 34 G HN 0.575 nan 8.290 nan 0.000 0.509 35 Q N 0.433 120.228 119.800 -0.009 0.000 2.407 35 Q HA 0.545 5.967 4.340 1.804 0.000 0.214 35 Q C -0.277 175.709 176.000 -0.023 0.000 1.043 35 Q CA 0.392 56.189 55.803 -0.010 0.000 0.983 35 Q CB 0.642 29.384 28.738 0.006 0.000 1.211 35 Q HN 0.213 nan 8.270 nan 0.000 0.564 36 T N 1.582 116.119 114.554 -0.028 0.000 2.794 36 T HA 0.341 5.773 4.350 1.804 0.000 0.280 36 T C -0.716 173.960 174.700 -0.040 0.000 0.987 36 T CA -0.605 61.466 62.100 -0.048 0.000 0.993 36 T CB 0.559 69.391 68.868 -0.061 0.000 0.939 36 T HN 0.281 nan 8.240 nan 0.000 0.449 37 L N 4.090 125.277 121.223 -0.061 0.000 2.331 37 L HA 0.497 5.920 4.340 1.804 0.000 0.278 37 L C -0.106 176.683 176.870 -0.134 0.000 1.106 37 L CA 0.564 55.357 54.840 -0.079 0.000 0.824 37 L CB 0.650 42.639 42.059 -0.116 0.000 1.142 37 L HN 0.560 nan 8.230 nan 0.000 0.443 38 T N 4.741 119.229 114.554 -0.111 0.000 2.812 38 T HA 0.635 6.067 4.350 1.804 0.000 0.282 38 T C -0.894 173.694 174.700 -0.185 0.000 0.990 38 T CA -0.396 61.612 62.100 -0.153 0.000 0.960 38 T CB 1.478 70.295 68.868 -0.084 0.000 0.948 38 T HN 0.381 nan 8.240 nan 0.000 0.438 39 V N 4.186 123.914 119.914 -0.310 0.000 2.588 39 V HA 0.469 5.671 4.120 1.804 0.000 0.304 39 V C -0.399 175.503 176.094 -0.320 0.000 1.042 39 V CA -0.991 61.109 62.300 -0.333 0.000 0.877 39 V CB 2.055 33.589 31.823 -0.482 0.000 0.996 39 V HN 0.729 nan 8.190 nan 0.000 0.425 40 K N 3.350 123.556 120.400 -0.324 0.000 2.265 40 K HA 0.593 5.996 4.320 1.804 0.000 0.267 40 K C -1.232 175.023 176.600 -0.575 0.000 0.994 40 K CA -0.383 55.708 56.287 -0.327 0.000 0.860 40 K CB 1.486 33.856 32.500 -0.216 0.000 1.099 40 K HN 0.630 nan 8.250 nan 0.000 0.448 41 c N 4.823 123.205 118.600 -0.364 0.000 2.294 41 c HA 0.331 5.983 4.570 1.804 0.000 0.319 41 c C -2.262 171.827 174.090 -0.002 0.000 1.164 41 c CA -2.033 54.119 56.329 -0.294 0.000 1.497 41 c CB 0.031 42.515 42.510 -0.044 0.000 2.061 41 c HN 0.615 nan 8.230 nan 0.000 0.438 42 P HA 0.299 nan 4.420 nan 0.000 0.269 42 P C -0.668 176.773 177.300 0.235 0.000 1.209 42 P CA 0.183 63.322 63.100 0.065 0.000 0.776 42 P CB 0.302 32.036 31.700 0.056 0.000 0.876 43 F N -0.801 119.215 119.950 0.111 0.000 2.613 43 F HA 0.553 6.164 4.527 1.806 0.000 0.314 43 F C -0.301 175.593 175.800 0.156 0.000 1.075 43 F CA -1.488 56.615 58.000 0.172 0.000 0.945 43 F CB 1.066 40.185 39.000 0.200 0.000 1.310 43 F HN 0.025 nan 8.300 nan 0.000 0.467 44 N N 2.951 121.856 118.700 0.341 0.000 2.421 44 N HA 0.072 5.894 4.740 1.804 0.000 0.260 44 N C 0.610 176.216 175.510 0.161 0.000 1.173 44 N CA 0.123 53.240 53.050 0.112 0.000 0.960 44 N CB 0.513 39.011 38.487 0.018 0.000 1.273 44 N HN 0.965 nan 8.380 nan 0.000 0.497 45 I N 3.648 124.211 120.570 -0.012 0.000 2.830 45 I HA -0.166 5.086 4.170 1.804 0.000 0.263 45 I C 1.972 178.142 176.117 0.090 0.000 1.230 45 I CA 0.500 61.871 61.300 0.118 0.000 1.480 45 I CB 0.168 38.114 38.000 -0.089 0.000 1.095 45 I HN 0.581 nan 8.210 nan 0.000 0.455 46 M N 0.554 120.153 119.600 -0.003 0.000 2.067 46 M HA -0.279 5.284 4.480 1.804 0.000 0.260 46 M C 2.082 178.344 176.300 -0.063 0.000 1.069 46 M CA 1.979 57.263 55.300 -0.027 0.000 1.117 46 M CB -0.066 32.504 32.600 -0.050 0.000 1.334 46 M HN 0.029 nan 8.290 nan 0.000 0.407 47 K N -1.220 119.068 120.400 -0.188 0.000 2.186 47 K HA -0.081 5.321 4.320 1.804 0.000 0.202 47 K C 0.296 176.712 176.600 -0.306 0.000 1.052 47 K CA 0.926 56.972 56.287 -0.401 0.000 0.965 47 K CB 0.333 32.322 32.500 -0.850 0.000 0.746 47 K HN 0.371 nan 8.250 nan 0.000 0.457 48 Y N -1.179 119.210 120.300 0.147 0.000 2.706 48 Y HA 0.366 6.005 4.550 1.816 0.000 0.255 48 Y C 1.128 177.128 175.900 0.167 0.000 1.163 48 Y CA -0.967 57.202 58.100 0.114 0.000 1.174 48 Y CB -0.104 38.411 38.460 0.092 0.000 1.200 48 Y HN -0.055 nan 8.280 nan 0.000 0.544 49 A N 0.488 123.506 122.820 0.331 0.000 1.908 49 A HA -0.230 5.173 4.320 1.804 0.000 0.218 49 A C 1.545 179.289 177.584 0.267 0.000 1.181 49 A CA 1.961 54.204 52.037 0.344 0.000 0.627 49 A CB -0.303 18.839 19.000 0.236 0.000 0.818 49 A HN 0.329 nan 8.150 nan 0.000 0.445 50 N N 0.347 119.167 118.700 0.201 0.000 2.839 50 N HA 0.280 6.102 4.740 1.804 0.000 0.314 50 N C -1.294 174.304 175.510 0.146 0.000 1.449 50 N CA 0.034 53.206 53.050 0.203 0.000 1.050 50 N CB -0.001 38.586 38.487 0.166 0.000 1.364 50 N HN 0.188 nan 8.380 nan 0.000 0.512 51 S N -0.268 115.439 115.700 0.012 0.000 2.568 51 S HA 0.328 5.880 4.470 1.804 0.000 0.293 51 S C -0.606 173.605 174.600 -0.649 0.000 1.089 51 S CA -0.624 57.429 58.200 -0.245 0.000 0.945 51 S CB 2.369 65.461 63.200 -0.180 0.000 1.077 51 S HN 0.398 nan 8.310 nan 0.000 0.485 52 Q N 1.100 120.274 119.800 -1.044 0.000 2.340 52 Q HA 0.352 5.775 4.340 1.804 0.000 0.249 52 Q C -1.174 174.536 176.000 -0.483 0.000 0.957 52 Q CA 0.068 55.242 55.803 -1.048 0.000 0.882 52 Q CB 0.432 28.634 28.738 -0.893 0.000 1.235 52 Q HN 0.355 nan 8.270 nan 0.000 0.439 53 K N 0.932 121.101 120.400 -0.385 0.000 2.340 53 K HA 0.831 6.234 4.320 1.804 0.000 0.244 53 K C -1.607 174.894 176.600 -0.164 0.000 0.973 53 K CA -0.509 55.624 56.287 -0.257 0.000 0.828 53 K CB 2.259 34.564 32.500 -0.325 0.000 1.226 53 K HN 0.615 nan 8.250 nan 0.000 0.437 54 A N 0.995 123.752 122.820 -0.106 0.000 2.539 54 A HA 0.547 5.950 4.320 1.804 0.000 0.296 54 A C -1.972 175.636 177.584 0.040 0.000 1.073 54 A CA -0.730 51.228 52.037 -0.131 0.000 0.700 54 A CB 1.064 19.856 19.000 -0.347 0.000 1.296 54 A HN 0.725 nan 8.150 nan 0.000 0.405 55 W N 2.599 123.780 121.300 -0.199 0.000 2.349 55 W HA 0.516 5.131 4.660 -0.074 0.000 0.309 55 W C -1.118 175.294 176.519 -0.178 0.000 1.083 55 W CA -0.214 57.038 57.345 -0.156 0.000 1.224 55 W CB 1.185 30.534 29.460 -0.185 0.000 1.256 55 W HN 0.790 nan 8.180 nan 0.000 0.461 56 Q N 4.228 123.750 119.800 -0.463 0.000 2.387 56 Q HA 0.440 5.862 4.340 1.804 0.000 0.273 56 Q C -0.750 174.872 176.000 -0.629 0.000 1.089 56 Q CA -1.025 54.502 55.803 -0.460 0.000 0.824 56 Q CB 3.542 32.110 28.738 -0.284 0.000 1.367 56 Q HN 0.468 nan 8.270 nan 0.000 0.443 57 R N 1.254 121.436 120.500 -0.530 0.000 2.540 57 R HA 0.507 5.929 4.340 1.804 0.000 0.287 57 R C -1.081 174.946 176.300 -0.454 0.000 0.980 57 R CA -0.374 55.308 56.100 -0.697 0.000 0.966 57 R CB 0.700 30.649 30.300 -0.585 0.000 1.106 57 R HN 0.554 nan 8.270 nan 0.000 0.480 58 L N 6.115 127.072 121.223 -0.444 0.000 2.445 58 L HA 0.394 5.816 4.340 1.804 0.000 0.252 58 L C -2.024 174.714 176.870 -0.220 0.000 1.105 58 L CA -1.909 52.771 54.840 -0.267 0.000 0.943 58 L CB 1.449 43.381 42.059 -0.211 0.000 1.277 58 L HN 0.491 nan 8.230 nan 0.000 0.465 59 P HA 0.061 nan 4.420 nan 0.000 0.275 59 P C -0.614 176.629 177.300 -0.096 0.000 1.227 59 P CA -0.312 62.709 63.100 -0.133 0.000 0.781 59 P CB 1.085 32.719 31.700 -0.111 0.000 0.906 60 D N 1.354 121.710 120.400 -0.075 0.000 2.450 60 D HA 0.273 5.996 4.640 1.804 0.000 0.247 60 D C 1.521 177.792 176.300 -0.048 0.000 1.162 60 D CA 1.726 55.693 54.000 -0.056 0.000 0.879 60 D CB -0.244 40.531 40.800 -0.042 0.000 1.163 60 D HN 0.688 nan 8.370 nan 0.000 0.472 61 G N 2.913 111.687 108.800 -0.044 0.000 2.179 61 G HA2 -0.264 4.778 3.960 1.804 0.000 0.260 61 G HA3 -0.264 4.778 3.960 1.804 0.000 0.260 61 G C 0.253 175.129 174.900 -0.039 0.000 0.977 61 G CA 0.495 45.573 45.100 -0.037 0.000 0.641 61 G HN 0.585 nan 8.290 nan 0.000 0.533 62 K N 0.077 120.448 120.400 -0.049 0.000 2.350 62 K HA 0.525 5.928 4.320 1.804 0.000 0.241 62 K C -0.119 176.447 176.600 -0.056 0.000 0.994 62 K CA -1.052 55.205 56.287 -0.049 0.000 0.839 62 K CB 1.464 33.932 32.500 -0.054 0.000 1.244 62 K HN 0.096 nan 8.250 nan 0.000 0.443 63 E N 1.922 122.091 120.200 -0.052 0.000 2.418 63 E HA 0.082 5.514 4.350 1.804 0.000 0.261 63 E C -2.265 174.292 176.600 -0.073 0.000 1.070 63 E CA -1.513 54.855 56.400 -0.054 0.000 0.931 63 E CB -0.104 29.570 29.700 -0.043 0.000 0.954 63 E HN 0.280 nan 8.360 nan 0.000 0.439 64 P HA -0.064 nan 4.420 nan 0.000 0.266 64 P C -0.542 176.694 177.300 -0.107 0.000 1.186 64 P CA 0.090 63.125 63.100 -0.108 0.000 0.767 64 P CB 0.322 31.966 31.700 -0.094 0.000 0.820 65 L N 3.218 124.352 121.223 -0.150 0.000 2.265 65 L HA 0.296 5.718 4.340 1.804 0.000 0.289 65 L C -0.025 176.735 176.870 -0.183 0.000 1.033 65 L CA 0.245 55.001 54.840 -0.140 0.000 0.814 65 L CB 0.856 42.830 42.059 -0.141 0.000 1.203 65 L HN 0.265 nan 8.230 nan 0.000 0.423 66 T N 6.148 120.603 114.554 -0.165 0.000 2.729 66 T HA 0.287 5.720 4.350 1.804 0.000 0.296 66 T C 1.379 175.946 174.700 -0.222 0.000 0.928 66 T CA -0.139 61.818 62.100 -0.238 0.000 1.045 66 T CB 0.542 69.232 68.868 -0.296 0.000 0.902 66 T HN 0.492 nan 8.240 nan 0.000 0.500 67 L N 3.397 124.459 121.223 -0.269 0.000 2.286 67 L HA 0.326 5.748 4.340 1.804 0.000 0.203 67 L C 0.109 176.842 176.870 -0.228 0.000 1.068 67 L CA 0.298 54.944 54.840 -0.322 0.000 0.811 67 L CB 0.318 41.989 42.059 -0.647 0.000 0.989 67 L HN 0.367 nan 8.230 nan 0.000 0.467 68 V N -0.210 119.598 119.914 -0.177 0.000 3.077 68 V HA 0.396 5.598 4.120 1.804 0.000 0.299 68 V C -0.774 175.247 176.094 -0.121 0.000 1.276 68 V CA -0.954 61.295 62.300 -0.085 0.000 0.993 68 V CB 2.347 34.168 31.823 -0.004 0.000 1.076 68 V HN -0.073 nan 8.190 nan 0.000 0.434 69 V N -0.337 119.511 119.914 -0.110 0.000 3.001 69 V HA 0.906 6.109 4.120 1.804 0.000 0.314 69 V C 0.234 176.301 176.094 -0.045 0.000 1.099 69 V CA -0.410 61.808 62.300 -0.136 0.000 0.989 69 V CB 1.838 33.553 31.823 -0.181 0.000 1.040 69 V HN 1.065 nan 8.190 nan 0.000 0.434 70 T N 1.106 115.627 114.554 -0.055 0.000 2.813 70 T HA 0.474 5.907 4.350 1.804 0.000 0.297 70 T C -0.138 174.645 174.700 0.138 0.000 1.036 70 T CA -0.317 61.782 62.100 -0.002 0.000 1.044 70 T CB 0.593 69.386 68.868 -0.125 0.000 0.993 70 T HN 0.890 nan 8.240 nan 0.000 0.535 71 Q N 0.233 120.116 119.800 0.139 0.000 2.257 71 Q HA 0.416 5.838 4.340 1.804 0.000 0.262 71 Q C -0.027 175.997 176.000 0.040 0.000 0.997 71 Q CA -1.059 54.818 55.803 0.123 0.000 0.873 71 Q CB 1.860 30.619 28.738 0.035 0.000 1.312 71 Q HN 0.525 nan 8.270 nan 0.000 0.450 72 R N 1.363 121.733 120.500 -0.218 0.000 2.643 72 R HA 0.197 5.619 4.340 1.804 0.000 0.270 72 R C -2.074 174.085 176.300 -0.235 0.000 1.061 72 R CA -1.316 54.460 56.100 -0.541 0.000 1.107 72 R CB -0.458 29.512 30.300 -0.550 0.000 0.999 72 R HN 0.388 nan 8.270 nan 0.000 0.460 73 P HA 0.055 nan 4.420 nan 0.000 0.275 73 P C -0.034 177.190 177.300 -0.127 0.000 1.227 73 P CA -0.154 62.794 63.100 -0.254 0.000 0.781 73 P CB 0.337 31.978 31.700 -0.098 0.000 0.906 74 F N 0.273 120.225 119.950 0.004 0.000 2.293 74 F HA -0.114 5.500 4.527 1.812 0.000 0.300 74 F C 2.334 178.167 175.800 0.054 0.000 1.086 74 F CA 1.549 59.520 58.000 -0.048 0.000 1.375 74 F CB -1.711 37.247 39.000 -0.069 0.000 1.045 74 F HN 0.286 nan 8.300 nan 0.000 0.516 75 T N -1.995 112.729 114.554 0.282 0.000 3.035 75 T HA -0.026 5.407 4.350 1.804 0.000 0.268 75 T C 1.145 176.031 174.700 0.309 0.000 1.109 75 T CA 0.285 62.568 62.100 0.304 0.000 1.119 75 T CB -0.163 68.814 68.868 0.181 0.000 0.900 75 T HN -0.048 nan 8.240 nan 0.000 0.503 76 R N 2.470 123.124 120.500 0.257 0.000 2.459 76 R HA 0.355 5.777 4.340 1.804 0.000 0.281 76 R C -2.654 173.799 176.300 0.256 0.000 1.050 76 R CA -2.447 53.761 56.100 0.181 0.000 1.055 76 R CB 0.235 30.597 30.300 0.102 0.000 1.045 76 R HN 0.246 nan 8.270 nan 0.000 0.495 77 P HA -0.021 nan 4.420 nan 0.000 0.265 77 P C -0.634 176.742 177.300 0.127 0.000 1.193 77 P CA 0.190 63.337 63.100 0.077 0.000 0.765 77 P CB 0.815 32.520 31.700 0.008 0.000 0.823 78 S N 0.741 116.534 115.700 0.156 0.000 2.615 78 S HA 0.588 6.140 4.470 1.804 0.000 0.269 78 S C -1.395 173.261 174.600 0.094 0.000 1.161 78 S CA -0.835 57.431 58.200 0.109 0.000 0.817 78 S CB 1.998 65.266 63.200 0.114 0.000 1.131 78 S HN 0.481 nan 8.310 nan 0.000 0.467 79 E N 0.678 120.904 120.200 0.042 0.000 2.281 79 E HA 0.588 6.020 4.350 1.804 0.000 0.266 79 E C -1.912 174.664 176.600 -0.041 0.000 0.893 79 E CA -0.727 55.699 56.400 0.044 0.000 0.798 79 E CB 1.790 31.535 29.700 0.074 0.000 1.245 79 E HN 0.593 nan 8.360 nan 0.000 0.410 80 V N 4.832 124.761 119.914 0.025 0.000 2.435 80 V HA 0.375 5.577 4.120 1.804 0.000 0.290 80 V C -0.636 175.547 176.094 0.148 0.000 1.030 80 V CA -0.601 61.698 62.300 -0.002 0.000 0.881 80 V CB 1.418 33.258 31.823 0.030 0.000 0.983 80 V HN 0.719 nan 8.190 nan 0.000 0.445 81 H N 5.183 124.273 119.070 0.033 0.000 2.551 81 H HA 0.620 6.254 4.556 1.797 0.000 0.321 81 H C -0.394 174.966 175.328 0.053 0.000 1.028 81 H CA -0.614 55.455 56.048 0.036 0.000 1.215 81 H CB 1.616 31.388 29.762 0.016 0.000 1.414 81 H HN 0.529 nan 8.280 nan 0.000 0.480 82 M N 3.833 123.559 119.600 0.211 0.000 2.031 82 M HA 0.285 5.847 4.480 1.804 0.000 0.273 82 M C 0.427 176.833 176.300 0.178 0.000 0.904 82 M CA 0.065 55.476 55.300 0.186 0.000 0.963 82 M CB 0.685 33.408 32.600 0.206 0.000 1.707 82 M HN 0.979 nan 8.290 nan 0.000 0.427 83 G N 3.959 112.808 108.800 0.082 0.000 2.634 83 G HA2 -0.363 4.679 3.960 1.804 0.000 0.318 83 G HA3 -0.363 4.679 3.960 1.804 0.000 0.318 83 G C 0.341 175.169 174.900 -0.121 0.000 1.207 83 G CA 0.878 45.968 45.100 -0.016 0.000 0.987 83 G HN 0.705 nan 8.290 nan 0.000 0.547 84 K N 0.274 120.466 120.400 -0.347 0.000 2.404 84 K HA 0.359 5.762 4.320 1.804 0.000 0.194 84 K C 0.207 176.531 176.600 -0.461 0.000 1.023 84 K CA -0.128 55.899 56.287 -0.434 0.000 1.094 84 K CB 0.156 32.353 32.500 -0.504 0.000 0.841 84 K HN 0.281 nan 8.250 nan 0.000 0.523 85 F N 0.454 120.404 119.950 -0.001 0.000 2.399 85 F HA 0.275 5.922 4.527 1.867 0.000 0.334 85 F C 0.447 176.227 175.800 -0.035 0.000 1.097 85 F CA -0.760 57.226 58.000 -0.023 0.000 1.076 85 F CB 1.720 40.749 39.000 0.049 0.000 1.162 85 F HN -0.295 nan 8.300 nan 0.000 0.495 86 T N 4.030 118.639 114.554 0.092 0.000 2.881 86 T HA 0.465 5.898 4.350 1.804 0.000 0.290 86 T C -1.474 173.225 174.700 -0.002 0.000 1.000 86 T CA -0.501 61.640 62.100 0.069 0.000 0.978 86 T CB 1.654 70.515 68.868 -0.012 0.000 0.997 86 T HN 0.316 nan 8.240 nan 0.000 0.443 87 L N 3.705 124.951 121.223 0.038 0.000 2.319 87 L HA 0.555 5.977 4.340 1.804 0.000 0.281 87 L C -0.674 176.218 176.870 0.036 0.000 1.005 87 L CA -0.363 54.469 54.840 -0.013 0.000 0.828 87 L CB 0.798 42.853 42.059 -0.006 0.000 1.227 87 L HN 0.476 nan 8.230 nan 0.000 0.415 88 K N 4.148 124.562 120.400 0.023 0.000 2.265 88 K HA 0.315 5.717 4.320 1.804 0.000 0.267 88 K C -0.896 175.778 176.600 0.124 0.000 0.994 88 K CA -0.551 55.775 56.287 0.065 0.000 0.860 88 K CB 1.152 33.671 32.500 0.030 0.000 1.099 88 K HN 0.600 nan 8.250 nan 0.000 0.448 89 H N 3.011 122.109 119.070 0.046 0.000 2.594 89 H HA 0.097 5.732 4.556 1.799 0.000 0.304 89 H C -1.160 174.234 175.328 0.110 0.000 1.068 89 H CA -0.264 55.838 56.048 0.089 0.000 1.308 89 H CB 0.926 30.733 29.762 0.075 0.000 1.409 89 H HN 0.547 nan 8.280 nan 0.000 0.460 90 D N 8.066 128.423 120.400 -0.071 0.000 2.456 90 D HA 0.140 5.863 4.640 1.804 0.000 0.287 90 D C -1.805 174.403 176.300 -0.154 0.000 1.186 90 D CA -2.205 51.734 54.000 -0.101 0.000 0.916 90 D CB 1.389 42.170 40.800 -0.031 0.000 1.029 90 D HN 0.410 nan 8.370 nan 0.000 0.498 91 P HA -0.061 nan 4.420 nan 0.000 0.223 91 P C 1.335 178.567 177.300 -0.114 0.000 1.151 91 P CA 0.427 63.434 63.100 -0.155 0.000 0.787 91 P CB 0.496 32.123 31.700 -0.121 0.000 0.788 92 S N 0.530 116.175 115.700 -0.092 0.000 2.383 92 S HA -0.141 5.411 4.470 1.804 0.000 0.229 92 S C 1.454 176.002 174.600 -0.085 0.000 1.030 92 S CA 1.279 59.437 58.200 -0.070 0.000 1.002 92 S CB -0.614 62.556 63.200 -0.050 0.000 0.829 92 S HN 0.416 nan 8.310 nan 0.000 0.467 93 E N 0.374 120.514 120.200 -0.100 0.000 2.451 93 E HA 0.444 5.876 4.350 1.804 0.000 0.194 93 E C 0.391 176.880 176.600 -0.185 0.000 1.027 93 E CA 0.124 56.458 56.400 -0.110 0.000 0.914 93 E CB 0.248 29.900 29.700 -0.080 0.000 1.054 93 E HN 0.401 nan 8.360 nan 0.000 0.461 94 A N 2.185 124.836 122.820 -0.281 0.000 2.596 94 A HA -0.238 5.164 4.320 1.804 0.000 0.300 94 A C 0.359 177.533 177.584 -0.684 0.000 1.495 94 A CA 1.549 53.217 52.037 -0.614 0.000 0.769 94 A CB -2.003 16.704 19.000 -0.490 0.000 1.047 94 A HN 0.525 nan 8.150 nan 0.000 0.436 95 M N -2.684 116.760 119.600 -0.259 0.000 2.622 95 M HA 0.902 6.464 4.480 1.804 0.000 0.276 95 M C -1.192 175.302 176.300 0.323 0.000 1.265 95 M CA -1.102 54.236 55.300 0.062 0.000 0.850 95 M CB 1.515 34.097 32.600 -0.030 0.000 1.720 95 M HN 0.284 nan 8.290 nan 0.000 0.465 96 L N 1.629 123.032 121.223 0.300 0.000 2.325 96 L HA 0.590 6.012 4.340 1.804 0.000 0.278 96 L C -0.845 176.026 176.870 0.001 0.000 1.023 96 L CA 0.132 55.075 54.840 0.171 0.000 0.811 96 L CB 2.049 44.197 42.059 0.150 0.000 1.249 96 L HN 0.876 nan 8.230 nan 0.000 0.431 97 Q N 2.631 122.402 119.800 -0.048 0.000 2.321 97 Q HA 0.647 6.069 4.340 1.804 0.000 0.270 97 Q C -1.894 173.983 176.000 -0.205 0.000 1.032 97 Q CA -0.698 55.023 55.803 -0.137 0.000 0.784 97 Q CB 2.022 30.701 28.738 -0.099 0.000 1.264 97 Q HN 0.506 nan 8.270 nan 0.000 0.448 98 V N 3.607 123.301 119.914 -0.366 0.000 2.547 98 V HA 0.443 5.645 4.120 1.804 0.000 0.299 98 V C -0.590 175.242 176.094 -0.437 0.000 1.040 98 V CA -0.624 61.355 62.300 -0.535 0.000 0.913 98 V CB 1.761 32.883 31.823 -1.169 0.000 0.992 98 V HN 0.814 nan 8.190 nan 0.000 0.449 99 Q N 3.792 123.404 119.800 -0.313 0.000 2.337 99 Q HA 0.651 6.073 4.340 1.804 0.000 0.270 99 Q C -1.251 174.649 176.000 -0.168 0.000 1.043 99 Q CA -0.421 55.248 55.803 -0.225 0.000 0.794 99 Q CB 2.753 31.399 28.738 -0.154 0.000 1.281 99 Q HN 0.676 nan 8.270 nan 0.000 0.446 100 M N 2.186 121.696 119.600 -0.150 0.000 2.167 100 M HA 0.360 5.923 4.480 1.804 0.000 0.333 100 M C -0.255 175.966 176.300 -0.132 0.000 1.030 100 M CA -0.573 54.660 55.300 -0.111 0.000 0.963 100 M CB 1.761 34.342 32.600 -0.033 0.000 1.589 100 M HN 0.618 nan 8.290 nan 0.000 0.431 101 T N -2.007 112.450 114.554 -0.162 0.000 2.927 101 T HA 0.379 5.812 4.350 1.804 0.000 0.281 101 T C -0.081 174.548 174.700 -0.118 0.000 0.998 101 T CA -0.808 61.216 62.100 -0.127 0.000 1.019 101 T CB 0.933 69.724 68.868 -0.127 0.000 1.061 101 T HN 0.741 nan 8.240 nan 0.000 0.518 102 D N 0.409 120.759 120.400 -0.082 0.000 2.735 102 D HA -0.130 5.592 4.640 1.804 0.000 0.235 102 D C -0.262 176.004 176.300 -0.057 0.000 1.175 102 D CA 0.423 54.384 54.000 -0.064 0.000 0.683 102 D CB -1.500 39.258 40.800 -0.070 0.000 1.008 102 D HN 0.604 nan 8.370 nan 0.000 0.416 103 L N 0.137 121.336 121.223 -0.041 0.000 2.490 103 L HA 0.004 5.426 4.340 1.804 0.000 0.274 103 L C 1.403 178.271 176.870 -0.002 0.000 1.201 103 L CA 0.750 55.580 54.840 -0.018 0.000 0.869 103 L CB 0.325 42.384 42.059 0.001 0.000 1.123 103 L HN 0.067 nan 8.230 nan 0.000 0.484 104 Q N 1.214 121.021 119.800 0.012 0.000 2.359 104 Q HA 0.259 5.681 4.340 1.804 0.000 0.275 104 Q C 0.861 176.886 176.000 0.041 0.000 1.082 104 Q CA -0.853 54.962 55.803 0.021 0.000 0.849 104 Q CB 2.367 31.115 28.738 0.016 0.000 1.377 104 Q HN 0.431 nan 8.270 nan 0.000 0.452 105 V N 0.490 120.427 119.914 0.038 0.000 2.332 105 V HA -0.273 4.929 4.120 1.804 0.000 0.248 105 V C 2.121 178.251 176.094 0.060 0.000 1.055 105 V CA 2.587 64.915 62.300 0.047 0.000 1.038 105 V CB -0.837 31.007 31.823 0.036 0.000 0.651 105 V HN 1.014 nan 8.190 nan 0.000 0.450 106 T N -3.040 111.547 114.554 0.056 0.000 3.155 106 T HA -0.124 5.308 4.350 1.804 0.000 0.264 106 T C 1.186 175.946 174.700 0.099 0.000 1.160 106 T CA 1.069 63.207 62.100 0.064 0.000 1.075 106 T CB -0.372 68.525 68.868 0.049 0.000 0.921 106 T HN 0.412 nan 8.240 nan 0.000 0.533 107 D N 1.412 121.887 120.400 0.125 0.000 2.347 107 D HA 0.115 5.837 4.640 1.804 0.000 0.213 107 D C 0.579 177.048 176.300 0.281 0.000 0.985 107 D CA 0.179 54.307 54.000 0.212 0.000 0.879 107 D CB -0.114 40.787 40.800 0.169 0.000 0.919 107 D HN 0.337 nan 8.370 nan 0.000 0.526 108 S N 0.207 116.019 115.700 0.187 0.000 2.558 108 S HA 0.405 5.958 4.470 1.804 0.000 0.293 108 S C 0.762 175.463 174.600 0.168 0.000 1.292 108 S CA 0.505 58.814 58.200 0.182 0.000 1.063 108 S CB 0.877 64.144 63.200 0.113 0.000 0.831 108 S HN 0.443 nan 8.310 nan 0.000 0.499 109 G N 1.266 110.179 108.800 0.189 0.000 2.345 109 G HA2 0.322 5.364 3.960 1.804 0.000 0.285 109 G HA3 0.322 5.364 3.960 1.804 0.000 0.285 109 G C -2.182 172.733 174.900 0.025 0.000 1.297 109 G CA -0.971 44.144 45.100 0.025 0.000 0.875 109 G HN 0.615 nan 8.290 nan 0.000 0.506 110 L N 0.319 121.427 121.223 -0.191 0.000 2.307 110 L HA 0.884 6.306 4.340 1.804 0.000 0.284 110 L C -1.156 175.446 176.870 -0.448 0.000 1.023 110 L CA -0.947 53.808 54.840 -0.141 0.000 0.810 110 L CB 0.906 42.899 42.059 -0.110 0.000 1.231 110 L HN 0.575 nan 8.230 nan 0.000 0.423 111 Y N 3.725 123.897 120.300 -0.212 0.000 2.633 111 Y HA 0.826 6.428 4.550 1.753 0.000 0.339 111 Y C -0.284 175.347 175.900 -0.449 0.000 1.045 111 Y CA -0.909 56.872 58.100 -0.531 0.000 1.098 111 Y CB 1.783 39.717 38.460 -0.877 0.000 1.296 111 Y HN 0.585 nan 8.280 nan 0.000 0.494 112 R N -0.708 119.510 120.500 -0.470 0.000 2.690 112 R HA 0.763 6.185 4.340 1.804 0.000 0.269 112 R C -2.123 174.196 176.300 0.032 0.000 1.037 112 R CA -0.748 55.287 56.100 -0.108 0.000 0.877 112 R CB 0.569 30.858 30.300 -0.018 0.000 1.255 112 R HN 0.621 nan 8.270 nan 0.000 0.467 113 c N 1.890 120.687 118.600 0.328 0.000 2.388 113 c HA 0.747 6.399 4.570 1.804 0.000 0.362 113 c C 0.521 174.695 174.090 0.141 0.000 1.266 113 c CA -0.338 56.171 56.329 0.300 0.000 2.028 113 c CB 0.440 43.123 42.510 0.287 0.000 2.440 113 c HN 0.585 nan 8.230 nan 0.000 0.547 114 V N 0.866 120.822 119.914 0.070 0.000 3.114 114 V HA 0.667 5.870 4.120 1.804 0.000 0.308 114 V C -0.716 175.344 176.094 -0.057 0.000 1.168 114 V CA -0.935 61.374 62.300 0.014 0.000 1.015 114 V CB 1.532 33.367 31.823 0.020 0.000 1.050 114 V HN 0.629 nan 8.190 nan 0.000 0.433 115 I N 2.869 123.354 120.570 -0.142 0.000 2.452 115 I HA 0.293 5.545 4.170 1.804 0.000 0.287 115 I C -0.667 175.441 176.117 -0.014 0.000 1.079 115 I CA 0.172 61.331 61.300 -0.234 0.000 1.387 115 I CB 0.488 38.135 38.000 -0.589 0.000 1.404 115 I HN 0.728 nan 8.210 nan 0.000 0.522 116 Y N 7.968 128.168 120.300 -0.166 0.000 2.335 116 Y HA 0.431 6.078 4.550 1.828 0.000 0.339 116 Y C -0.222 175.640 175.900 -0.064 0.000 0.987 116 Y CA -0.634 57.387 58.100 -0.132 0.000 1.140 116 Y CB 0.402 38.760 38.460 -0.169 0.000 1.173 116 Y HN 0.603 nan 8.280 nan 0.000 0.486 117 H N 5.930 124.630 119.070 -0.617 0.000 3.124 117 H HA 0.312 5.947 4.556 1.798 0.000 0.328 117 H C -3.640 171.436 175.328 -0.421 0.000 1.478 117 H CA -1.739 54.033 56.048 -0.461 0.000 1.627 117 H CB 1.125 30.728 29.762 -0.264 0.000 2.050 117 H HN 0.462 nan 8.280 nan 0.000 0.641 118 P HA 0.372 nan 4.420 nan 0.000 0.293 118 P C -2.570 174.581 177.300 -0.249 0.000 1.427 118 P CA -1.153 61.671 63.100 -0.459 0.000 1.031 118 P CB 2.918 34.273 31.700 -0.574 0.000 1.035 119 P HA 0.170 nan 4.420 nan 0.000 0.450 119 P C -0.116 177.068 177.300 -0.193 0.000 1.203 119 P CA 0.204 63.209 63.100 -0.157 0.000 1.744 119 P CB 0.893 32.537 31.700 -0.093 0.000 1.453 120 N N 1.559 120.096 118.700 -0.272 0.000 2.424 120 N HA 0.085 5.908 4.740 1.804 0.000 0.257 120 N C -0.016 175.222 175.510 -0.453 0.000 1.250 120 N CA 0.104 52.990 53.050 -0.272 0.000 0.946 120 N CB 0.251 38.713 38.487 -0.042 0.000 1.175 120 N HN -0.025 nan 8.380 nan 0.000 0.477 121 D N 1.524 121.783 120.400 -0.236 0.000 2.488 121 D HA 0.080 5.802 4.640 1.804 0.000 0.238 121 D C -1.836 174.310 176.300 -0.255 0.000 1.138 121 D CA -0.481 53.409 54.000 -0.183 0.000 0.873 121 D CB 0.013 40.781 40.800 -0.054 0.000 1.183 121 D HN 0.285 nan 8.370 nan 0.000 0.458 122 P HA -0.029 nan 4.420 nan 0.000 0.268 122 P C -0.476 176.822 177.300 -0.004 0.000 1.208 122 P CA -0.235 62.803 63.100 -0.103 0.000 0.777 122 P CB 0.613 32.287 31.700 -0.043 0.000 0.875 123 V N 2.965 122.885 119.914 0.010 0.000 2.398 123 V HA 0.146 5.349 4.120 1.804 0.000 0.286 123 V C 0.535 176.632 176.094 0.004 0.000 1.026 123 V CA -0.816 61.486 62.300 0.004 0.000 0.868 123 V CB 1.684 33.462 31.823 -0.075 0.000 0.982 123 V HN 0.266 nan 8.190 nan 0.000 0.443 124 V N 6.789 126.730 119.914 0.045 0.000 2.530 124 V HA 0.304 5.506 4.120 1.804 0.000 0.282 124 V C 0.203 176.364 176.094 0.111 0.000 1.048 124 V CA -0.126 62.215 62.300 0.068 0.000 0.997 124 V CB 1.067 32.929 31.823 0.065 0.000 0.987 124 V HN 0.599 nan 8.190 nan 0.000 0.477 125 L N 5.267 126.577 121.223 0.145 0.000 2.344 125 L HA 0.583 6.005 4.340 1.804 0.000 0.272 125 L C 0.434 177.468 176.870 0.275 0.000 1.035 125 L CA -0.218 54.752 54.840 0.217 0.000 0.807 125 L CB 0.981 43.177 42.059 0.229 0.000 1.237 125 L HN 0.713 nan 8.230 nan 0.000 0.442 126 F N 0.662 120.652 119.950 0.068 0.000 2.185 126 F HA -0.334 5.267 4.527 1.789 0.000 0.318 126 F C -0.228 175.560 175.800 -0.020 0.000 1.440 126 F CA 1.632 59.598 58.000 -0.057 0.000 0.920 126 F CB -0.520 38.411 39.000 -0.115 0.000 4.125 126 F HN 0.784 nan 8.300 nan 0.000 0.137 127 H N -1.350 117.547 119.070 -0.288 0.000 3.017 127 H HA 0.525 6.170 4.556 1.815 0.000 0.346 127 H C -3.077 172.274 175.328 0.038 0.000 1.286 127 H CA -1.896 54.049 56.048 -0.172 0.000 1.120 127 H CB 0.931 30.497 29.762 -0.328 0.000 1.860 127 H HN 0.198 nan 8.280 nan 0.000 0.542 128 P HA 0.030 nan 4.420 nan 0.000 0.267 128 P C -0.398 177.090 177.300 0.314 0.000 1.200 128 P CA -0.277 62.944 63.100 0.203 0.000 0.772 128 P CB 0.691 32.457 31.700 0.109 0.000 0.855 129 V N 4.150 124.253 119.914 0.314 0.000 2.334 129 V HA 0.314 5.517 4.120 1.804 0.000 0.281 129 V C 0.372 176.665 176.094 0.331 0.000 1.016 129 V CA -0.523 62.012 62.300 0.391 0.000 0.832 129 V CB 1.043 33.080 31.823 0.357 0.000 0.999 129 V HN 0.379 nan 8.190 nan 0.000 0.439 130 R N 5.022 125.716 120.500 0.324 0.000 2.205 130 R HA 0.466 5.889 4.340 1.804 0.000 0.342 130 R C -1.015 175.463 176.300 0.296 0.000 1.058 130 R CA -0.320 55.931 56.100 0.252 0.000 0.904 130 R CB 0.592 30.996 30.300 0.173 0.000 1.089 130 R HN 0.605 nan 8.270 nan 0.000 0.471 131 L N 5.439 126.846 121.223 0.308 0.000 2.264 131 L HA 0.502 5.925 4.340 1.804 0.000 0.289 131 L C -1.290 175.708 176.870 0.212 0.000 1.044 131 L CA -0.367 54.633 54.840 0.267 0.000 0.807 131 L CB 1.612 43.806 42.059 0.224 0.000 1.192 131 L HN 0.430 nan 8.230 nan 0.000 0.425 132 V N 6.001 126.020 119.914 0.175 0.000 2.378 132 V HA 0.507 5.710 4.120 1.804 0.000 0.288 132 V C -0.348 175.811 176.094 0.109 0.000 1.016 132 V CA -0.672 61.705 62.300 0.127 0.000 0.840 132 V CB 1.543 33.428 31.823 0.103 0.000 0.994 132 V HN 0.545 nan 8.190 nan 0.000 0.431 133 V N 4.489 124.459 119.914 0.094 0.000 2.417 133 V HA 0.703 5.905 4.120 1.804 0.000 0.291 133 V C 0.458 176.586 176.094 0.056 0.000 1.024 133 V CA -0.228 62.116 62.300 0.073 0.000 0.861 133 V CB 1.887 33.753 31.823 0.071 0.000 0.985 133 V HN 1.035 nan 8.190 nan 0.000 0.436 134 T N 0.000 114.582 114.554 0.046 0.000 3.816 134 T HA 0.000 5.432 4.350 1.804 0.000 0.228 134 T CA 0.000 62.122 62.100 0.036 0.000 1.349 134 T CB 0.000 68.888 68.868 0.034 0.000 0.612 134 T HN 0.000 nan 8.240 nan 0.000 0.658