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 1ktz_1_A DATA FIRST_RESID 13 DATA SEQUENCE ENcCVRPLYI DFRQDLGWKW VHEPKGYYAN FcSGPcPYLR SAXXXXXXXX DATA SEQUENCE XXXXXXXXXX SASPCcVPQD LEPLTILYYV GRTPKVEQLS NMVVKScKcS 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.596 176.600 -0.007 0.000 1.382 13 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 13 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 14 N N -1.294 117.399 118.700 -0.012 0.000 3.316 14 N HA 0.372 5.112 4.740 -0.000 0.000 0.300 14 N C -0.895 174.606 175.510 -0.016 0.000 1.567 14 N CA -0.670 52.375 53.050 -0.009 0.000 0.821 14 N CB 0.421 38.902 38.487 -0.009 0.000 1.748 14 N HN 0.450 nan 8.380 nan 0.000 0.603 15 c N 0.869 119.462 118.600 -0.012 0.000 2.576 15 c HA 0.809 5.379 4.570 -0.000 0.000 0.401 15 c C 0.348 174.417 174.090 -0.034 0.000 1.314 15 c CA -0.126 56.192 56.329 -0.018 0.000 1.855 15 c CB -2.350 40.157 42.510 -0.004 0.000 2.537 15 c HN 0.794 nan 8.230 nan 0.000 0.578 16 C N 4.126 123.391 119.300 -0.059 0.000 3.249 16 C HA 0.606 5.066 4.460 -0.000 0.000 0.350 16 C C -0.551 174.361 174.990 -0.130 0.000 1.431 16 C CA -0.920 58.053 59.018 -0.076 0.000 1.209 16 C CB -0.015 27.683 27.740 -0.069 0.000 1.546 16 C HN 0.761 nan 8.230 nan 0.000 0.450 17 V N 2.729 122.570 119.914 -0.122 0.000 2.529 17 V HA 0.358 4.478 4.120 -0.000 0.000 0.292 17 V C 0.208 176.155 176.094 -0.246 0.000 1.028 17 V CA 0.411 62.613 62.300 -0.163 0.000 1.074 17 V CB -0.089 31.678 31.823 -0.094 0.000 0.958 17 V HN 0.779 nan 8.190 nan 0.000 0.481 18 R N 5.812 126.047 120.500 -0.442 0.000 2.445 18 R HA 0.458 4.798 4.340 -0.000 0.000 0.308 18 R C -2.716 173.400 176.300 -0.306 0.000 0.961 18 R CA -2.519 53.272 56.100 -0.515 0.000 0.862 18 R CB 1.693 31.335 30.300 -1.097 0.000 1.144 18 R HN 0.426 nan 8.270 nan 0.000 0.447 19 P HA 0.134 nan 4.420 nan 0.000 0.271 19 P C -0.730 176.711 177.300 0.235 0.000 1.216 19 P CA -0.359 62.786 63.100 0.075 0.000 0.776 19 P CB 0.945 32.661 31.700 0.026 0.000 0.881 20 L N 4.542 125.959 121.223 0.324 0.000 2.580 20 L HA 0.386 4.726 4.340 -0.000 0.000 0.266 20 L C -1.596 175.258 176.870 -0.026 0.000 0.955 20 L CA -0.977 53.994 54.840 0.219 0.000 0.886 20 L CB 1.458 43.681 42.059 0.273 0.000 1.263 20 L HN 0.261 nan 8.230 nan 0.000 0.406 21 Y N 5.817 125.911 120.300 -0.342 0.000 2.313 21 Y HA 0.679 5.229 4.550 -0.000 0.000 0.332 21 Y C -0.605 174.961 175.900 -0.556 0.000 1.071 21 Y CA -0.467 57.180 58.100 -0.754 0.000 1.169 21 Y CB 0.852 38.786 38.460 -0.876 0.000 1.192 21 Y HN 0.444 nan 8.280 nan 0.000 0.487 22 I N 6.317 126.138 120.570 -1.248 0.000 2.404 22 I HA 0.159 4.329 4.170 -0.000 0.000 0.293 22 I C -0.592 174.847 176.117 -1.130 0.000 0.992 22 I CA -0.630 60.086 61.300 -0.973 0.000 1.149 22 I CB 1.631 39.046 38.000 -0.975 0.000 1.315 22 I HN 0.674 nan 8.210 nan 0.000 0.446 23 D N 5.353 125.373 120.400 -0.633 0.000 2.280 23 D HA 0.173 4.813 4.640 -0.000 0.000 0.236 23 D C 0.672 176.738 176.300 -0.391 0.000 1.082 23 D CA -0.394 53.356 54.000 -0.417 0.000 0.834 23 D CB 1.217 41.952 40.800 -0.108 0.000 1.100 23 D HN 0.201 nan 8.370 nan 0.000 0.486 24 F N 3.061 122.883 119.950 -0.212 0.000 2.065 24 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 24 F C 2.691 178.369 175.800 -0.202 0.000 1.112 24 F CA 1.129 58.974 58.000 -0.258 0.000 1.212 24 F CB -0.433 38.458 39.000 -0.183 0.000 0.975 24 F HN 0.429 nan 8.300 nan 0.000 0.476 25 R N -0.001 120.548 120.500 0.082 0.000 2.062 25 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 25 R C 2.280 178.581 176.300 0.002 0.000 1.136 25 R CA 1.396 57.527 56.100 0.052 0.000 0.948 25 R CB -0.169 30.165 30.300 0.056 0.000 0.845 25 R HN 0.193 nan 8.270 nan 0.000 0.430 26 Q N 0.344 120.127 119.800 -0.029 0.000 2.079 26 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 26 Q C 1.399 177.351 176.000 -0.081 0.000 0.974 26 Q CA 1.469 57.246 55.803 -0.044 0.000 0.840 26 Q CB 0.008 28.720 28.738 -0.043 0.000 0.898 26 Q HN 0.500 nan 8.270 nan 0.000 0.430 27 D N -0.596 119.717 120.400 -0.145 0.000 2.324 27 D HA 0.084 4.724 4.640 -0.000 0.000 0.212 27 D C 1.843 178.010 176.300 -0.221 0.000 0.984 27 D CA 0.298 54.187 54.000 -0.185 0.000 0.885 27 D CB 0.568 41.218 40.800 -0.249 0.000 0.996 27 D HN 0.165 nan 8.370 nan 0.000 0.505 28 L N -0.282 120.757 121.223 -0.308 0.000 2.590 28 L HA 0.245 4.585 4.340 -0.000 0.000 0.227 28 L C 1.347 178.088 176.870 -0.215 0.000 1.099 28 L CA 0.423 54.989 54.840 -0.457 0.000 0.872 28 L CB 0.295 41.688 42.059 -1.110 0.000 1.088 28 L HN 0.079 nan 8.230 nan 0.000 0.479 29 G N -0.711 108.062 108.800 -0.045 0.000 2.143 29 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 29 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 29 G C -0.415 174.697 174.900 0.352 0.000 0.991 29 G CA -0.364 44.819 45.100 0.139 0.000 0.689 29 G HN 0.195 nan 8.290 nan 0.000 0.522 30 W N 1.104 122.414 121.300 0.018 0.000 2.342 30 W HA 0.637 5.297 4.660 -0.000 0.000 0.310 30 W C 1.009 177.381 176.519 -0.245 0.000 1.128 30 W CA -1.274 55.982 57.345 -0.148 0.000 1.322 30 W CB 0.562 29.743 29.460 -0.466 0.000 1.251 30 W HN 0.124 nan 8.180 nan 0.000 0.439 31 K N 2.562 123.035 120.400 0.121 0.000 2.367 31 K HA 0.017 4.337 4.320 -0.000 0.000 0.194 31 K C 1.379 178.029 176.600 0.083 0.000 1.027 31 K CA 0.281 56.625 56.287 0.096 0.000 1.075 31 K CB 0.268 32.863 32.500 0.159 0.000 0.845 31 K HN 0.537 nan 8.250 nan 0.000 0.529 32 W N 0.513 121.865 121.300 0.086 0.000 3.197 32 W HA 0.210 4.870 4.660 -0.000 0.000 0.274 32 W C -0.177 176.389 176.519 0.079 0.000 1.297 32 W CA -0.255 57.127 57.345 0.062 0.000 1.662 32 W CB -0.480 28.967 29.460 -0.021 0.000 1.106 32 W HN -0.337 nan 8.180 nan 0.000 0.663 33 V N 2.620 122.223 119.914 -0.517 0.000 2.470 33 V HA -0.080 4.039 4.120 -0.000 0.000 0.276 33 V C 1.423 177.512 176.094 -0.008 0.000 1.040 33 V CA 0.327 62.374 62.300 -0.421 0.000 1.008 33 V CB 0.690 31.918 31.823 -0.991 0.000 0.990 33 V HN 0.113 nan 8.190 nan 0.000 0.477 34 H N 3.443 122.575 119.070 0.104 0.000 2.384 34 H HA 0.186 4.742 4.556 -0.000 0.000 0.300 34 H C 0.453 175.854 175.328 0.121 0.000 1.057 34 H CA 1.323 57.469 56.048 0.162 0.000 1.370 34 H CB 0.623 30.573 29.762 0.313 0.000 1.417 34 H HN 0.614 nan 8.280 nan 0.000 0.527 35 E N 0.006 120.271 120.200 0.109 0.000 2.352 35 E HA 0.242 4.592 4.350 -0.000 0.000 0.280 35 E C -2.736 173.932 176.600 0.113 0.000 0.930 35 E CA -2.096 54.347 56.400 0.073 0.000 0.765 35 E CB 2.532 32.285 29.700 0.088 0.000 1.219 35 E HN 0.162 nan 8.360 nan 0.000 0.434 36 P HA 0.278 nan 4.420 nan 0.000 0.279 36 P C 0.396 177.864 177.300 0.279 0.000 1.276 36 P CA -0.446 62.773 63.100 0.198 0.000 0.801 36 P CB 1.276 33.109 31.700 0.222 0.000 1.127 37 K N -0.700 119.831 120.400 0.218 0.000 2.288 37 K HA 0.200 4.520 4.320 -0.000 0.000 0.201 37 K C 1.239 177.971 176.600 0.220 0.000 1.048 37 K CA 0.706 57.130 56.287 0.228 0.000 0.956 37 K CB -0.610 31.971 32.500 0.135 0.000 0.746 37 K HN 0.774 nan 8.250 nan 0.000 0.461 38 G N -0.381 108.470 108.800 0.086 0.000 2.488 38 G HA2 0.460 4.420 3.960 -0.000 0.000 0.301 38 G HA3 0.460 4.420 3.960 -0.000 0.000 0.301 38 G C -1.911 172.754 174.900 -0.390 0.000 1.339 38 G CA -0.648 44.151 45.100 -0.502 0.000 0.803 38 G HN 0.055 nan 8.290 nan 0.000 0.482 39 Y N -2.468 117.160 120.300 -1.120 0.000 2.713 39 Y HA 0.692 5.242 4.550 -0.000 0.000 0.335 39 Y C -1.962 173.538 175.900 -0.667 0.000 1.222 39 Y CA -2.449 55.301 58.100 -0.584 0.000 1.061 39 Y CB 0.669 38.987 38.460 -0.237 0.000 1.314 39 Y HN 0.569 nan 8.280 nan 0.000 0.453 40 Y N 2.119 122.265 120.300 -0.257 0.000 2.585 40 Y HA 0.531 5.081 4.550 -0.000 0.000 0.354 40 Y C 1.068 176.772 175.900 -0.326 0.000 1.024 40 Y CA 0.655 58.611 58.100 -0.241 0.000 1.321 40 Y CB 1.095 39.562 38.460 0.013 0.000 1.151 40 Y HN 0.893 nan 8.280 nan 0.000 0.525 41 A N 2.924 125.423 122.820 -0.536 0.000 1.943 41 A HA 0.034 4.354 4.320 -0.000 0.000 0.213 41 A C 0.737 178.328 177.584 0.012 0.000 1.181 41 A CA 0.433 52.315 52.037 -0.259 0.000 0.653 41 A CB -0.244 18.505 19.000 -0.419 0.000 0.833 41 A HN 0.875 nan 8.150 nan 0.000 0.451 42 N N -2.085 116.648 118.700 0.055 0.000 6.481 42 N HA -0.145 4.595 4.740 -0.000 0.000 0.407 42 N C -0.397 175.262 175.510 0.249 0.000 0.969 42 N CA 1.694 54.834 53.050 0.149 0.000 1.867 42 N CB -1.081 37.447 38.487 0.069 0.000 0.742 42 N HN 0.985 nan 8.380 nan 0.000 0.489 43 F N -3.285 116.662 119.950 -0.004 0.000 2.741 43 F HA 0.698 5.225 4.527 -0.000 0.000 0.313 43 F C -0.965 174.836 175.800 0.001 0.000 1.153 43 F CA -1.269 56.728 58.000 -0.006 0.000 0.931 43 F CB 0.799 39.789 39.000 -0.017 0.000 1.335 43 F HN 0.561 nan 8.300 nan 0.000 0.460 44 c N 1.580 120.236 118.600 0.093 0.000 2.350 44 c HA 0.839 5.409 4.570 -0.000 0.000 0.348 44 c C -0.004 174.109 174.090 0.038 0.000 1.260 44 c CA -0.243 56.074 56.329 -0.019 0.000 1.966 44 c CB 0.392 42.923 42.510 0.036 0.000 2.380 44 c HN 0.801 nan 8.230 nan 0.000 0.535 45 S N 0.913 116.573 115.700 -0.067 0.000 2.537 45 S HA 0.843 5.313 4.470 -0.000 0.000 0.271 45 S C -0.714 173.876 174.600 -0.017 0.000 1.148 45 S CA 0.457 58.665 58.200 0.013 0.000 0.868 45 S CB 1.539 64.766 63.200 0.045 0.000 1.115 45 S HN 1.831 nan 8.310 nan 0.000 0.461 46 G N 3.345 112.155 108.800 0.017 0.000 2.316 46 G HA2 0.208 4.168 3.960 -0.000 0.000 0.468 46 G HA3 0.208 4.168 3.960 -0.000 0.000 0.468 46 G C -3.563 171.347 174.900 0.017 0.000 1.523 46 G CA -0.753 44.350 45.100 0.006 0.000 0.972 46 G HN 0.582 nan 8.290 nan 0.000 0.667 47 P HA 0.507 nan 4.420 nan 0.000 0.271 47 P C -0.091 177.223 177.300 0.024 0.000 1.218 47 P CA -0.146 62.969 63.100 0.025 0.000 0.780 47 P CB 1.174 32.888 31.700 0.023 0.000 0.901 48 c N 2.824 121.445 118.600 0.035 0.000 2.913 48 c HA 0.591 5.161 4.570 -0.000 0.000 0.322 48 c C -2.116 172.007 174.090 0.054 0.000 1.292 48 c CA -1.222 55.128 56.329 0.035 0.000 1.649 48 c CB 1.100 43.628 42.510 0.030 0.000 2.139 48 c HN 0.527 nan 8.230 nan 0.000 0.475 49 P HA 0.156 nan 4.420 nan 0.000 0.271 49 P C 0.140 177.519 177.300 0.133 0.000 1.218 49 P CA -0.046 63.105 63.100 0.085 0.000 0.780 49 P CB 0.344 32.082 31.700 0.063 0.000 0.901 50 Y N 1.610 121.912 120.300 0.003 0.000 2.053 50 Y HA -0.186 4.364 4.550 -0.000 0.000 0.277 50 Y C 0.884 176.786 175.900 0.004 0.000 1.159 50 Y CA 1.165 59.267 58.100 0.003 0.000 1.125 50 Y CB 0.022 38.483 38.460 0.003 0.000 0.969 50 Y HN 0.173 nan 8.280 nan 0.000 0.492 51 L N 0.075 121.380 121.223 0.136 0.000 2.400 51 L HA 0.371 4.710 4.340 -0.000 0.000 0.264 51 L C -0.166 176.718 176.870 0.023 0.000 1.061 51 L CA -0.846 54.015 54.840 0.035 0.000 0.799 51 L CB 1.178 43.282 42.059 0.076 0.000 1.240 51 L HN -0.040 nan 8.230 nan 0.000 0.461 52 R N -0.715 119.787 120.500 0.004 0.000 2.604 52 R HA 0.360 4.700 4.340 -0.000 0.000 0.287 52 R C -0.584 175.722 176.300 0.010 0.000 0.970 52 R CA -0.241 55.861 56.100 0.004 0.000 0.946 52 R CB 1.493 31.788 30.300 -0.008 0.000 1.127 52 R HN 0.645 nan 8.270 nan 0.000 0.473 53 S N 1.461 117.167 115.700 0.010 0.000 2.383 53 S HA 0.632 5.102 4.470 -0.000 0.000 0.227 53 S C -0.595 174.009 174.600 0.007 0.000 1.261 53 S CA -0.110 58.096 58.200 0.011 0.000 1.262 53 S CB 0.814 64.022 63.200 0.013 0.000 0.992 53 S HN 0.891 nan 8.310 nan 0.000 0.491 74 A N 0.626 123.416 122.820 -0.050 0.000 2.608 74 A HA 0.757 5.077 4.320 -0.000 0.000 0.292 74 A C -0.511 177.028 177.584 -0.075 0.000 1.066 74 A CA -0.226 51.773 52.037 -0.064 0.000 0.676 74 A CB 0.980 19.957 19.000 -0.039 0.000 1.277 74 A HN 0.874 nan 8.150 nan 0.000 0.413 75 S N 2.063 117.703 115.700 -0.100 0.000 2.569 75 S HA 0.353 4.823 4.470 -0.000 0.000 0.274 75 S C -2.062 172.517 174.600 -0.035 0.000 1.353 75 S CA -0.145 58.000 58.200 -0.092 0.000 1.023 75 S CB -0.221 62.928 63.200 -0.086 0.000 0.876 75 S HN 0.647 nan 8.310 nan 0.000 0.540 76 P HA 0.225 nan 4.420 nan 0.000 0.269 76 P C -0.798 176.508 177.300 0.011 0.000 1.215 76 P CA -0.251 62.849 63.100 -0.000 0.000 0.780 76 P CB 0.310 32.015 31.700 0.007 0.000 0.898 77 C N 1.419 120.727 119.300 0.013 0.000 2.562 77 C HA 0.404 4.864 4.460 -0.000 0.000 0.332 77 C C 0.502 175.505 174.990 0.022 0.000 1.201 77 C CA -0.374 58.656 59.018 0.020 0.000 1.803 77 C CB 1.835 29.586 27.740 0.019 0.000 2.328 77 C HN 0.683 nan 8.230 nan 0.000 0.500 78 c N 4.204 122.821 118.600 0.028 0.000 2.225 78 c HA 0.746 5.316 4.570 -0.000 0.000 0.328 78 c C 0.067 174.178 174.090 0.036 0.000 1.187 78 c CA -0.071 56.273 56.329 0.026 0.000 1.665 78 c CB -1.973 40.551 42.510 0.023 0.000 2.253 78 c HN 0.765 nan 8.230 nan 0.000 0.497 79 V N 4.303 124.235 119.914 0.030 0.000 3.141 79 V HA 0.817 4.937 4.120 -0.000 0.000 0.312 79 V C -2.701 173.413 176.094 0.033 0.000 1.157 79 V CA -2.320 60.003 62.300 0.038 0.000 1.041 79 V CB 1.775 33.618 31.823 0.034 0.000 1.071 79 V HN 0.634 nan 8.190 nan 0.000 0.441 80 P HA 0.165 nan 4.420 nan 0.000 0.269 80 P C -0.555 176.763 177.300 0.029 0.000 1.209 80 P CA 0.379 63.501 63.100 0.037 0.000 0.776 80 P CB 1.593 33.324 31.700 0.050 0.000 0.876 81 Q N 2.183 121.998 119.800 0.025 0.000 2.596 81 Q HA 0.100 4.440 4.340 -0.000 0.000 0.190 81 Q C -0.271 175.744 176.000 0.025 0.000 0.905 81 Q CA 0.125 55.941 55.803 0.021 0.000 0.846 81 Q CB 0.328 29.075 28.738 0.015 0.000 1.117 81 Q HN 0.352 nan 8.270 nan 0.000 0.630 82 D N 1.814 122.229 120.400 0.024 0.000 2.280 82 D HA 0.294 4.934 4.640 -0.000 0.000 0.243 82 D C -0.789 175.534 176.300 0.039 0.000 1.129 82 D CA 0.032 54.049 54.000 0.029 0.000 0.848 82 D CB 1.316 42.130 40.800 0.025 0.000 1.107 82 D HN 0.305 nan 8.370 nan 0.000 0.471 83 L N 2.697 123.946 121.223 0.045 0.000 2.307 83 L HA 0.290 4.630 4.340 -0.000 0.000 0.284 83 L C 0.542 177.447 176.870 0.058 0.000 1.023 83 L CA -0.725 54.150 54.840 0.058 0.000 0.810 83 L CB 1.507 43.602 42.059 0.061 0.000 1.231 83 L HN 0.123 nan 8.230 nan 0.000 0.423 84 E N 4.093 124.334 120.200 0.069 0.000 2.232 84 E HA 0.557 4.907 4.350 -0.000 0.000 0.264 84 E C -2.435 174.206 176.600 0.068 0.000 0.973 84 E CA -1.935 54.504 56.400 0.064 0.000 0.849 84 E CB 1.719 31.458 29.700 0.065 0.000 1.198 84 E HN 0.261 nan 8.360 nan 0.000 0.407 85 P HA 0.382 nan 4.420 nan 0.000 0.283 85 P C -0.927 176.392 177.300 0.032 0.000 1.278 85 P CA -0.705 62.422 63.100 0.046 0.000 0.834 85 P CB 1.228 32.953 31.700 0.042 0.000 1.150 86 L N 0.341 121.565 121.223 0.000 0.000 2.365 86 L HA 0.496 4.836 4.340 -0.000 0.000 0.273 86 L C -0.547 176.323 176.870 -0.001 0.000 1.000 86 L CA -0.095 54.720 54.840 -0.042 0.000 0.819 86 L CB 1.817 43.737 42.059 -0.231 0.000 1.284 86 L HN 0.248 nan 8.230 nan 0.000 0.418 87 T N 6.447 121.015 114.554 0.023 0.000 2.743 87 T HA 0.609 4.959 4.350 -0.000 0.000 0.293 87 T C -0.085 174.650 174.700 0.058 0.000 0.945 87 T CA -0.087 62.041 62.100 0.047 0.000 1.030 87 T CB 0.209 69.108 68.868 0.051 0.000 0.912 87 T HN 0.576 nan 8.240 nan 0.000 0.483 88 I N 0.920 121.535 120.570 0.076 0.000 3.002 88 I HA 0.884 5.054 4.170 -0.000 0.000 0.310 88 I C -1.482 174.731 176.117 0.160 0.000 1.087 88 I CA -1.671 59.680 61.300 0.086 0.000 1.017 88 I CB 1.973 39.972 38.000 -0.001 0.000 1.226 88 I HN 0.417 nan 8.210 nan 0.000 0.443 89 L N 4.449 125.779 121.223 0.177 0.000 2.385 89 L HA 0.696 5.036 4.340 -0.000 0.000 0.273 89 L C -1.395 175.661 176.870 0.309 0.000 0.990 89 L CA -0.167 54.776 54.840 0.172 0.000 0.821 89 L CB 1.643 43.777 42.059 0.125 0.000 1.279 89 L HN 0.745 nan 8.230 nan 0.000 0.412 90 Y N 2.317 122.648 120.300 0.051 0.000 2.655 90 Y HA 0.706 5.256 4.550 -0.000 0.000 0.336 90 Y C -2.012 173.886 175.900 -0.004 0.000 1.154 90 Y CA -1.621 56.579 58.100 0.167 0.000 1.055 90 Y CB 0.837 39.492 38.460 0.324 0.000 1.295 90 Y HN 0.477 nan 8.280 nan 0.000 0.465 91 Y N 0.576 120.923 120.300 0.079 0.000 2.409 91 Y HA 0.682 5.232 4.550 -0.000 0.000 0.339 91 Y C -0.705 175.198 175.900 0.004 0.000 1.033 91 Y CA -1.229 56.831 58.100 -0.067 0.000 1.094 91 Y CB 2.293 40.723 38.460 -0.050 0.000 1.210 91 Y HN 0.546 nan 8.280 nan 0.000 0.456 92 V N 3.478 123.421 119.914 0.048 0.000 2.407 92 V HA 0.673 4.793 4.120 -0.000 0.000 0.291 92 V C 0.478 176.602 176.094 0.051 0.000 1.018 92 V CA -0.265 62.064 62.300 0.048 0.000 0.842 92 V CB 0.732 32.544 31.823 -0.019 0.000 0.996 92 V HN 1.100 nan 8.190 nan 0.000 0.426 93 G N 5.853 114.690 108.800 0.061 0.000 2.564 93 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.273 93 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.273 93 G C 0.562 175.519 174.900 0.095 0.000 1.242 93 G CA 0.630 45.759 45.100 0.048 0.000 0.951 93 G HN 1.100 nan 8.290 nan 0.000 0.564 94 R N -0.390 120.157 120.500 0.079 0.000 2.335 94 R HA 0.313 4.653 4.340 -0.000 0.000 0.223 94 R C 0.206 176.632 176.300 0.211 0.000 0.940 94 R CA 0.835 57.010 56.100 0.125 0.000 1.086 94 R CB -0.246 30.085 30.300 0.051 0.000 1.073 94 R HN 0.344 nan 8.270 nan 0.000 0.504 95 T N 4.459 119.085 114.554 0.121 0.000 2.733 95 T HA 0.287 4.637 4.350 -0.000 0.000 0.294 95 T C -2.410 172.104 174.700 -0.310 0.000 0.956 95 T CA -1.586 60.486 62.100 -0.046 0.000 0.987 95 T CB 1.708 70.527 68.868 -0.082 0.000 0.920 95 T HN 0.129 nan 8.240 nan 0.000 0.470 96 P HA 0.312 nan 4.420 nan 0.000 0.275 96 P C -0.855 176.091 177.300 -0.590 0.000 1.227 96 P CA -0.563 61.943 63.100 -0.990 0.000 0.781 96 P CB 0.973 32.149 31.700 -0.873 0.000 0.906 97 K N 1.504 121.506 120.400 -0.663 0.000 2.507 97 K HA 0.461 4.781 4.320 -0.000 0.000 0.251 97 K C -1.165 175.193 176.600 -0.403 0.000 0.943 97 K CA -0.969 54.990 56.287 -0.547 0.000 0.794 97 K CB 2.494 34.534 32.500 -0.767 0.000 1.188 97 K HN 0.156 nan 8.250 nan 0.000 0.428 98 V N 3.453 123.255 119.914 -0.187 0.000 2.370 98 V HA 0.310 4.430 4.120 -0.000 0.000 0.283 98 V C -0.116 175.989 176.094 0.020 0.000 1.023 98 V CA -0.255 62.016 62.300 -0.047 0.000 0.857 98 V CB 1.155 32.956 31.823 -0.035 0.000 0.985 98 V HN 0.932 nan 8.190 nan 0.000 0.443 99 E N 4.715 124.983 120.200 0.113 0.000 2.442 99 E HA 0.719 5.069 4.350 -0.000 0.000 0.271 99 E C -1.481 175.181 176.600 0.105 0.000 1.002 99 E CA -1.081 55.390 56.400 0.118 0.000 0.864 99 E CB 2.012 31.827 29.700 0.192 0.000 1.573 99 E HN 0.585 nan 8.360 nan 0.000 0.456 100 Q N 1.054 120.901 119.800 0.078 0.000 2.331 100 Q HA 0.508 4.848 4.340 -0.000 0.000 0.272 100 Q C -1.450 174.582 176.000 0.053 0.000 1.062 100 Q CA -1.151 54.688 55.803 0.060 0.000 0.806 100 Q CB 1.572 30.337 28.738 0.046 0.000 1.312 100 Q HN 0.353 nan 8.270 nan 0.000 0.431 101 L N 2.559 123.813 121.223 0.053 0.000 2.289 101 L HA 0.444 4.784 4.340 -0.000 0.000 0.285 101 L C 0.257 177.162 176.870 0.058 0.000 1.049 101 L CA -0.035 54.844 54.840 0.064 0.000 0.804 101 L CB 1.417 43.538 42.059 0.104 0.000 1.195 101 L HN 0.912 nan 8.230 nan 0.000 0.428 102 S N 2.283 118.019 115.700 0.060 0.000 2.632 102 S HA 0.387 4.857 4.470 -0.000 0.000 0.271 102 S C 0.264 174.907 174.600 0.072 0.000 1.260 102 S CA -0.690 57.545 58.200 0.057 0.000 1.010 102 S CB 0.630 63.859 63.200 0.048 0.000 0.965 102 S HN 0.622 nan 8.310 nan 0.000 0.534 103 N N 0.320 119.062 118.700 0.070 0.000 2.705 103 N HA -0.129 4.611 4.740 -0.000 0.000 0.255 103 N C -0.081 175.492 175.510 0.106 0.000 1.008 103 N CA 0.724 53.823 53.050 0.081 0.000 0.742 103 N CB -0.956 37.575 38.487 0.074 0.000 0.906 103 N HN 0.616 nan 8.380 nan 0.000 0.541 104 M N -1.189 118.479 119.600 0.113 0.000 2.571 104 M HA 0.142 4.622 4.480 -0.000 0.000 0.259 104 M C 0.446 176.907 176.300 0.267 0.000 1.205 104 M CA 0.649 56.045 55.300 0.159 0.000 1.138 104 M CB 0.497 33.110 32.600 0.021 0.000 1.329 104 M HN -0.045 nan 8.290 nan 0.000 0.503 105 V N 1.678 121.716 119.914 0.207 0.000 2.384 105 V HA 0.298 4.418 4.120 -0.000 0.000 0.287 105 V C 0.036 176.210 176.094 0.133 0.000 1.020 105 V CA -0.944 61.486 62.300 0.216 0.000 0.850 105 V CB 1.968 33.915 31.823 0.207 0.000 0.987 105 V HN -0.109 nan 8.190 nan 0.000 0.436 106 V N 5.416 125.399 119.914 0.115 0.000 2.439 106 V HA 0.176 4.296 4.120 -0.000 0.000 0.271 106 V C 1.049 177.178 176.094 0.058 0.000 1.040 106 V CA 0.053 62.400 62.300 0.079 0.000 1.002 106 V CB 1.102 32.968 31.823 0.073 0.000 1.000 106 V HN 0.910 nan 8.190 nan 0.000 0.477 107 K N 3.530 123.957 120.400 0.046 0.000 2.313 107 K HA 0.170 4.490 4.320 -0.000 0.000 0.197 107 K C 0.649 177.255 176.600 0.011 0.000 1.061 107 K CA 0.800 57.105 56.287 0.031 0.000 0.980 107 K CB 0.495 33.016 32.500 0.035 0.000 0.888 107 K HN 0.830 nan 8.250 nan 0.000 0.502 108 S N -1.718 113.989 115.700 0.012 0.000 2.570 108 S HA 0.615 5.085 4.470 -0.000 0.000 0.270 108 S C -0.807 173.794 174.600 0.002 0.000 1.149 108 S CA -1.102 57.099 58.200 0.001 0.000 0.837 108 S CB 1.129 64.331 63.200 0.003 0.000 1.124 108 S HN 0.053 nan 8.310 nan 0.000 0.465 109 c N 1.386 119.982 118.600 -0.006 0.000 2.667 109 c HA 0.960 5.530 4.570 -0.000 0.000 0.323 109 c C -0.483 173.608 174.090 0.001 0.000 1.214 109 c CA -0.726 55.602 56.329 -0.002 0.000 1.721 109 c CB 1.450 43.950 42.510 -0.016 0.000 2.275 109 c HN 1.133 nan 8.230 nan 0.000 0.491 110 K N 0.116 120.520 120.400 0.007 0.000 2.508 110 K HA 0.701 5.021 4.320 -0.000 0.000 0.260 110 K C -1.610 174.996 176.600 0.011 0.000 0.949 110 K CA -0.359 55.933 56.287 0.008 0.000 0.834 110 K CB 0.892 33.398 32.500 0.010 0.000 1.365 110 K HN 0.604 nan 8.250 nan 0.000 0.437 111 c N 1.901 120.508 118.600 0.010 0.000 2.388 111 c HA 0.797 5.367 4.570 -0.000 0.000 0.362 111 c C -0.079 174.018 174.090 0.011 0.000 1.266 111 c CA 0.366 56.703 56.329 0.013 0.000 2.028 111 c CB 0.023 42.541 42.510 0.014 0.000 2.440 111 c HN 0.941 nan 8.230 nan 0.000 0.547 112 S N 0.000 115.707 115.700 0.011 0.000 2.498 112 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 112 S CA 0.000 58.205 58.200 0.008 0.000 1.107 112 S CB 0.000 63.205 63.200 0.009 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517