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 2hti_1_A DATA FIRST_RESID 10 DATA SEQUENCE ECKDEKKITE FLNKARTGFL GLSTNDQPYV IPLNFVWHNH AIYFHGASEG DATA SEQUENCE RKIKXIEANP EVCFTICEDL XXXXXXXXXX XXXAYXSVII FGTIEPVSAI DATA SEQUENCE EEGTEAXQQX LDKYVPXXXX XXXXXXXXXX XXXSLGSRTA IYKISCRERT DATA SEQUENCE AKVNEP 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.594 176.600 -0.010 0.000 1.382 10 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 10 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 11 C N 0.788 120.075 119.300 -0.022 0.000 2.746 11 C HA 0.655 5.115 4.460 0.000 0.000 0.403 11 C C 1.318 176.304 174.990 -0.007 0.000 1.270 11 C CA 1.613 60.618 59.018 -0.022 0.000 1.978 11 C CB -0.016 27.696 27.740 -0.046 0.000 2.724 11 C HN 1.489 nan 8.230 nan 0.000 0.678 12 K N 2.644 123.044 120.400 0.000 0.000 3.461 12 K HA 0.276 4.596 4.320 0.000 0.000 0.173 12 K C -0.651 175.962 176.600 0.021 0.000 1.017 12 K CA 0.202 56.498 56.287 0.016 0.000 0.848 12 K CB -0.349 nan 32.500 nan 0.000 0.733 12 K HN 0.874 nan 8.250 nan 0.000 0.475 13 D N 0.980 121.390 120.400 0.017 0.000 2.485 13 D HA 0.087 4.728 4.640 0.000 0.000 0.229 13 D C 0.779 177.103 176.300 0.040 0.000 1.101 13 D CA 0.047 54.062 54.000 0.024 0.000 0.906 13 D CB 1.591 42.399 40.800 0.014 0.000 1.019 13 D HN 0.247 nan 8.370 nan 0.000 0.516 14 E N 2.656 122.891 120.200 0.057 0.000 2.233 14 E HA -0.274 4.076 4.350 0.000 0.000 0.199 14 E C 2.016 178.673 176.600 0.094 0.000 1.004 14 E CA 2.246 58.697 56.400 0.086 0.000 0.819 14 E CB -0.055 29.705 29.700 0.100 0.000 0.738 14 E HN 0.690 nan 8.360 nan 0.000 0.478 15 K N 0.262 120.707 120.400 0.075 0.000 2.098 15 K HA 0.047 4.367 4.320 0.000 0.000 0.203 15 K C 2.212 178.857 176.600 0.076 0.000 1.051 15 K CA 1.438 57.772 56.287 0.078 0.000 0.957 15 K CB -0.981 31.555 32.500 0.059 0.000 0.738 15 K HN 0.225 nan 8.250 nan 0.000 0.447 16 K N 0.353 120.787 120.400 0.057 0.000 2.032 16 K HA -0.002 4.319 4.320 0.000 0.000 0.209 16 K C 2.245 178.895 176.600 0.082 0.000 1.048 16 K CA 1.472 57.791 56.287 0.053 0.000 0.927 16 K CB -0.732 31.779 32.500 0.018 0.000 0.712 16 K HN 0.551 nan 8.250 nan 0.000 0.441 17 I N 0.434 121.043 120.570 0.064 0.000 2.179 17 I HA -0.231 3.940 4.170 0.000 0.000 0.242 17 I C 2.547 178.722 176.117 0.096 0.000 1.088 17 I CA 1.954 63.297 61.300 0.073 0.000 1.357 17 I CB -0.636 37.376 38.000 0.019 0.000 1.051 17 I HN 0.326 nan 8.210 nan 0.000 0.409 18 T N -0.442 114.170 114.554 0.096 0.000 2.746 18 T HA -0.226 4.124 4.350 0.000 0.000 0.267 18 T C 1.928 176.712 174.700 0.139 0.000 1.039 18 T CA 1.711 63.894 62.100 0.137 0.000 1.142 18 T CB -0.336 68.668 68.868 0.227 0.000 0.866 18 T HN 0.372 nan 8.240 nan 0.000 0.444 19 E N 0.756 121.034 120.200 0.131 0.000 2.058 19 E HA -0.152 4.199 4.350 0.000 0.000 0.194 19 E C 1.848 178.523 176.600 0.126 0.000 0.997 19 E CA 1.172 57.640 56.400 0.114 0.000 0.801 19 E CB -0.708 29.051 29.700 0.098 0.000 0.746 19 E HN 0.650 nan 8.360 nan 0.000 0.450 20 F N 0.930 120.884 119.950 0.008 0.000 2.095 20 F HA -0.024 4.503 4.527 0.000 0.000 0.298 20 F C 2.144 177.965 175.800 0.035 0.000 1.104 20 F CA 1.994 59.999 58.000 0.009 0.000 1.232 20 F CB -0.451 38.543 39.000 -0.011 0.000 0.987 20 F HN 0.160 nan 8.300 nan 0.000 0.475 21 L N 0.258 121.449 121.223 -0.054 0.000 2.191 21 L HA -0.228 4.112 4.340 0.000 0.000 0.212 21 L C 1.961 178.857 176.870 0.044 0.000 1.103 21 L CA 0.925 55.703 54.840 -0.103 0.000 0.769 21 L CB -0.778 41.040 42.059 -0.403 0.000 0.908 21 L HN 0.209 nan 8.230 nan 0.000 0.438 22 N N -0.684 118.039 118.700 0.040 0.000 2.300 22 N HA -0.096 4.644 4.740 0.000 0.000 0.179 22 N C 1.940 177.383 175.510 -0.112 0.000 1.016 22 N CA 0.738 53.805 53.050 0.029 0.000 0.876 22 N CB 0.111 38.639 38.487 0.068 0.000 0.979 22 N HN 0.164 nan 8.380 nan 0.000 0.432 23 K N 0.506 120.823 120.400 -0.138 0.000 2.202 23 K HA 0.347 4.668 4.320 0.000 0.000 0.201 23 K C 0.879 177.346 176.600 -0.223 0.000 1.051 23 K CA 0.249 56.436 56.287 -0.167 0.000 0.977 23 K CB -0.402 32.043 32.500 -0.092 0.000 0.792 23 K HN 0.331 nan 8.250 nan 0.000 0.469 24 A N 2.181 124.821 122.820 -0.301 0.000 2.567 24 A HA 0.026 4.346 4.320 0.000 0.000 0.240 24 A C 1.269 178.812 177.584 -0.067 0.000 1.053 24 A CA 0.264 52.171 52.037 -0.216 0.000 0.755 24 A CB 0.110 18.889 19.000 -0.368 0.000 0.978 24 A HN 0.329 nan 8.150 nan 0.000 0.507 25 R N 1.129 121.657 120.500 0.048 0.000 2.140 25 R HA 0.038 4.379 4.340 0.000 0.000 0.213 25 R C -0.196 176.304 176.300 0.333 0.000 1.059 25 R CA 1.079 57.270 56.100 0.153 0.000 1.000 25 R CB -0.035 30.363 30.300 0.163 0.000 0.910 25 R HN 0.716 nan 8.270 nan 0.000 0.455 26 T N 0.062 114.821 114.554 0.342 0.000 2.916 26 T HA 0.567 4.917 4.350 0.000 0.000 0.298 26 T C -0.330 174.460 174.700 0.151 0.000 1.031 26 T CA -0.628 61.608 62.100 0.226 0.000 0.993 26 T CB 2.488 71.368 68.868 0.021 0.000 1.045 26 T HN 0.251 nan 8.240 nan 0.000 0.454 27 G N 0.940 109.683 108.800 -0.095 0.000 2.537 27 G HA2 0.755 4.715 3.960 0.000 0.000 0.308 27 G HA3 0.755 4.715 3.960 0.000 0.000 0.308 27 G C -1.717 172.571 174.900 -1.019 0.000 1.237 27 G CA -0.663 44.051 45.100 -0.644 0.000 0.968 27 G HN 0.534 nan 8.290 nan 0.000 0.481 28 F N 0.164 119.503 119.950 -1.019 0.000 2.460 28 F HA 0.416 4.944 4.527 0.000 0.000 0.341 28 F C -0.174 175.233 175.800 -0.655 0.000 1.130 28 F CA -0.715 56.906 58.000 -0.632 0.000 0.962 28 F CB 2.246 40.997 39.000 -0.415 0.000 1.171 28 F HN 0.291 nan 8.300 nan 0.000 0.436 29 L N 3.862 124.919 121.223 -0.278 0.000 2.264 29 L HA 0.793 5.134 4.340 0.000 0.000 0.289 29 L C 0.016 176.826 176.870 -0.100 0.000 1.044 29 L CA -0.075 54.716 54.840 -0.082 0.000 0.807 29 L CB 0.855 42.879 42.059 -0.059 0.000 1.192 29 L HN 0.608 nan 8.230 nan 0.000 0.425 30 G N 6.500 115.273 108.800 -0.044 0.000 2.368 30 G HA2 0.621 4.581 3.960 0.000 0.000 0.320 30 G HA3 0.621 4.581 3.960 0.000 0.000 0.320 30 G C -1.148 173.769 174.900 0.029 0.000 1.158 30 G CA -0.514 44.570 45.100 -0.026 0.000 0.912 30 G HN 0.616 nan 8.290 nan 0.000 0.456 31 L N 1.322 122.578 121.223 0.055 0.000 2.333 31 L HA 0.829 5.169 4.340 0.000 0.000 0.263 31 L C 0.054 176.991 176.870 0.112 0.000 1.014 31 L CA -1.068 53.830 54.840 0.098 0.000 0.820 31 L CB 2.645 44.785 42.059 0.136 0.000 1.352 31 L HN 0.669 nan 8.230 nan 0.000 0.421 32 S N -0.692 115.065 115.700 0.095 0.000 2.543 32 S HA 0.777 5.247 4.470 0.000 0.000 0.271 32 S C -0.802 173.835 174.600 0.061 0.000 1.148 32 S CA -0.622 57.626 58.200 0.079 0.000 0.914 32 S CB 1.948 65.188 63.200 0.066 0.000 1.096 32 S HN 0.703 nan 8.310 nan 0.000 0.471 33 T N 0.429 115.009 114.554 0.044 0.000 2.876 33 T HA 0.756 5.106 4.350 0.000 0.000 0.289 33 T C -0.033 174.678 174.700 0.020 0.000 1.014 33 T CA -0.575 61.542 62.100 0.029 0.000 0.986 33 T CB 0.891 69.770 68.868 0.018 0.000 1.021 33 T HN 0.879 nan 8.240 nan 0.000 0.458 34 N N 1.086 119.796 118.700 0.018 0.000 1.324 34 N HA -0.249 4.491 4.740 0.000 0.000 0.111 34 N C 0.343 175.865 175.510 0.019 0.000 0.839 34 N CA 1.434 54.493 53.050 0.014 0.000 0.856 34 N CB -1.405 37.086 38.487 0.008 0.000 0.936 34 N HN 1.130 nan 8.380 nan 0.000 0.657 35 D N 0.190 120.600 120.400 0.016 0.000 2.706 35 D HA 0.328 4.968 4.640 0.000 0.000 0.236 35 D C 0.242 176.554 176.300 0.021 0.000 1.231 35 D CA 0.150 54.162 54.000 0.019 0.000 0.828 35 D CB -0.116 40.693 40.800 0.015 0.000 1.015 35 D HN 0.409 nan 8.370 nan 0.000 0.484 36 Q N 0.978 120.793 119.800 0.024 0.000 2.413 36 Q HA 0.408 4.748 4.340 0.000 0.000 0.258 36 Q C -2.907 173.124 176.000 0.051 0.000 1.037 36 Q CA -2.116 53.703 55.803 0.027 0.000 0.764 36 Q CB 1.952 30.696 28.738 0.009 0.000 1.217 36 Q HN 0.141 nan 8.270 nan 0.000 0.490 37 P HA 0.179 nan 4.420 nan 0.000 0.274 37 P C -1.684 175.716 177.300 0.166 0.000 1.231 37 P CA -0.202 62.953 63.100 0.092 0.000 0.790 37 P CB 0.409 32.146 31.700 0.062 0.000 0.951 38 Y N 1.543 121.845 120.300 0.004 0.000 2.401 38 Y HA 0.493 5.043 4.550 0.000 0.000 0.330 38 Y C -1.793 174.107 175.900 0.000 0.000 1.071 38 Y CA -1.075 57.025 58.100 -0.000 0.000 1.049 38 Y CB 1.360 39.819 38.460 -0.002 0.000 1.239 38 Y HN 0.087 nan 8.280 nan 0.000 0.437 39 V N 8.182 127.948 119.914 -0.246 0.000 2.483 39 V HA 0.575 4.696 4.120 0.000 0.000 0.297 39 V C -0.374 175.504 176.094 -0.359 0.000 1.027 39 V CA -0.662 61.492 62.300 -0.245 0.000 0.855 39 V CB 1.434 33.210 31.823 -0.078 0.000 0.995 39 V HN 0.660 nan 8.190 nan 0.000 0.424 40 I N 3.315 123.652 120.570 -0.389 0.000 2.608 40 I HA 0.763 4.934 4.170 0.000 0.000 0.295 40 I C -2.771 173.130 176.117 -0.361 0.000 1.049 40 I CA -2.615 58.471 61.300 -0.356 0.000 1.063 40 I CB 2.810 40.538 38.000 -0.454 0.000 1.248 40 I HN 0.344 nan 8.210 nan 0.000 0.424 41 P HA 0.460 nan 4.420 nan 0.000 0.279 41 P C -1.221 175.796 177.300 -0.471 0.000 1.239 41 P CA -0.187 62.449 63.100 -0.772 0.000 0.789 41 P CB 1.552 32.848 31.700 -0.673 0.000 0.933 42 L N 2.082 123.056 121.223 -0.414 0.000 2.466 42 L HA 0.406 4.746 4.340 0.000 0.000 0.258 42 L C 0.163 177.044 176.870 0.018 0.000 0.973 42 L CA -0.998 53.715 54.840 -0.211 0.000 0.826 42 L CB 2.067 43.940 42.059 -0.309 0.000 1.372 42 L HN 0.239 nan 8.230 nan 0.000 0.409 43 N N 1.958 120.658 118.700 0.000 0.000 2.508 43 N HA 0.569 5.309 4.740 0.000 0.000 0.264 43 N C -0.897 174.808 175.510 0.324 0.000 1.216 43 N CA 0.227 53.288 53.050 0.019 0.000 0.943 43 N CB 1.178 39.374 38.487 -0.485 0.000 1.113 43 N HN 0.449 nan 8.380 nan 0.000 0.447 44 F N -1.833 118.294 119.950 0.295 0.000 2.741 44 F HA 0.632 5.159 4.527 0.000 0.000 0.311 44 F C -1.189 174.843 175.800 0.385 0.000 1.149 44 F CA -1.302 56.893 58.000 0.326 0.000 0.930 44 F CB 0.560 39.711 39.000 0.252 0.000 1.312 44 F HN 0.189 nan 8.300 nan 0.000 0.450 45 V N -0.921 119.202 119.914 0.349 0.000 2.914 45 V HA 0.558 4.678 4.120 0.000 0.000 0.314 45 V C -1.533 174.920 176.094 0.600 0.000 1.084 45 V CA -0.883 61.569 62.300 0.253 0.000 0.963 45 V CB 2.152 34.091 31.823 0.194 0.000 1.025 45 V HN 1.220 nan 8.190 nan 0.000 0.432 46 W N 4.311 125.807 121.300 0.328 0.000 2.349 46 W HA 0.761 5.421 4.660 0.000 0.000 0.309 46 W C -1.329 175.372 176.519 0.303 0.000 1.083 46 W CA -0.143 57.397 57.345 0.326 0.000 1.224 46 W CB 1.158 30.787 29.460 0.282 0.000 1.256 46 W HN 1.051 nan 8.180 nan 0.000 0.461 47 H N 5.147 124.062 119.070 -0.259 0.000 3.064 47 H HA 0.173 4.729 4.556 0.000 0.000 0.352 47 H C 0.592 175.765 175.328 -0.259 0.000 1.260 47 H CA -0.143 55.796 56.048 -0.182 0.000 1.160 47 H CB 1.179 30.945 29.762 0.006 0.000 1.879 47 H HN 0.590 nan 8.280 nan 0.000 0.544 48 N N 0.205 118.830 118.700 -0.126 0.000 1.189 48 N HA -0.340 4.400 4.740 0.000 0.000 0.105 48 N C -0.172 175.131 175.510 -0.344 0.000 0.794 48 N CA 1.631 54.625 53.050 -0.094 0.000 0.837 48 N CB -0.914 37.632 38.487 0.099 0.000 0.971 48 N HN 0.807 nan 8.380 nan 0.000 0.657 49 H N 1.118 119.972 119.070 -0.359 0.000 2.499 49 H HA 0.691 5.247 4.556 0.001 0.000 0.262 49 H C -0.590 174.456 175.328 -0.470 0.000 1.363 49 H CA 0.576 56.364 56.048 -0.433 0.000 1.072 49 H CB -0.599 29.117 29.762 -0.077 0.000 1.602 49 H HN 0.657 nan 8.280 nan 0.000 0.526 50 A N 1.255 123.566 122.820 -0.849 0.000 2.612 50 A HA 0.494 4.814 4.320 0.000 0.000 0.293 50 A C -1.610 175.867 177.584 -0.177 0.000 1.075 50 A CA -0.767 51.033 52.037 -0.395 0.000 0.680 50 A CB 1.251 20.016 19.000 -0.392 0.000 1.279 50 A HN 0.226 nan 8.150 nan 0.000 0.411 51 I N 1.282 121.808 120.570 -0.072 0.000 2.336 51 I HA 0.411 4.581 4.170 0.000 0.000 0.292 51 I C -1.128 174.887 176.117 -0.170 0.000 0.991 51 I CA -0.165 61.151 61.300 0.026 0.000 1.227 51 I CB 0.561 38.409 38.000 -0.255 0.000 1.366 51 I HN 0.608 nan 8.210 nan 0.000 0.466 52 Y N 6.618 126.999 120.300 0.134 0.000 2.468 52 Y HA 0.623 5.173 4.550 0.000 0.000 0.342 52 Y C -0.023 176.018 175.900 0.236 0.000 1.021 52 Y CA -0.816 57.327 58.100 0.072 0.000 1.079 52 Y CB 1.963 40.425 38.460 0.003 0.000 1.226 52 Y HN 0.459 nan 8.280 nan 0.000 0.460 53 F N -1.249 118.862 119.950 0.268 0.000 2.645 53 F HA 0.524 5.051 4.527 0.000 0.000 0.310 53 F C -1.377 174.607 175.800 0.308 0.000 1.102 53 F CA -1.212 56.939 58.000 0.252 0.000 0.952 53 F CB 1.514 40.627 39.000 0.189 0.000 1.326 53 F HN 0.554 nan 8.300 nan 0.000 0.456 54 H N 0.147 119.409 119.070 0.320 0.000 2.467 54 H HA 0.719 5.275 4.556 0.000 0.000 0.326 54 H C -0.773 174.773 175.328 0.362 0.000 1.094 54 H CA -0.663 55.510 56.048 0.207 0.000 1.253 54 H CB 1.399 31.227 29.762 0.110 0.000 1.439 54 H HN 1.123 nan 8.280 nan 0.000 0.479 55 G N 2.008 110.939 108.800 0.218 0.000 2.718 55 G HA2 0.478 4.438 3.960 0.000 0.000 0.295 55 G HA3 0.478 4.438 3.960 0.000 0.000 0.295 55 G C -1.230 173.748 174.900 0.131 0.000 1.421 55 G CA -0.295 44.935 45.100 0.215 0.000 0.902 55 G HN 0.809 nan 8.290 nan 0.000 0.501 56 A N 0.347 123.201 122.820 0.057 0.000 2.511 56 A HA 0.477 4.798 4.320 0.000 0.000 0.242 56 A C 1.394 179.073 177.584 0.160 0.000 1.069 56 A CA 0.550 52.626 52.037 0.065 0.000 0.763 56 A CB 0.212 19.231 19.000 0.031 0.000 1.001 56 A HN 1.711 nan 8.150 nan 0.000 0.498 57 S N 0.332 116.132 115.700 0.167 0.000 2.743 57 S HA 0.473 4.944 4.470 0.000 0.000 0.230 57 S C 0.429 175.105 174.600 0.127 0.000 0.950 57 S CA 0.556 58.885 58.200 0.215 0.000 0.976 57 S CB -0.605 62.703 63.200 0.180 0.000 0.779 57 S HN 1.304 nan 8.310 nan 0.000 0.487 58 E N -0.102 120.151 120.200 0.088 0.000 2.392 58 E HA 0.792 5.142 4.350 0.000 0.000 0.269 58 E C 0.054 176.682 176.600 0.047 0.000 0.924 58 E CA -0.800 55.635 56.400 0.058 0.000 0.784 58 E CB 1.058 30.784 29.700 0.043 0.000 1.292 58 E HN 1.363 nan 8.360 nan 0.000 0.447 59 G N -0.229 108.592 108.800 0.035 0.000 2.381 59 G HA2 -0.004 3.957 3.960 0.000 0.000 0.672 59 G HA3 -0.004 3.957 3.960 0.000 0.000 0.672 59 G C 0.583 175.496 174.900 0.023 0.000 1.324 59 G CA 0.368 45.486 45.100 0.030 0.000 0.975 59 G HN 0.955 nan 8.290 nan 0.000 0.593 60 R N 0.735 121.239 120.500 0.008 0.000 2.091 60 R HA -0.135 4.205 4.340 0.000 0.000 0.238 60 R C 2.822 179.145 176.300 0.038 0.000 1.136 60 R CA 2.385 58.456 56.100 -0.048 0.000 0.959 60 R CB -0.440 29.726 30.300 -0.223 0.000 0.856 60 R HN 0.675 nan 8.270 nan 0.000 0.437 61 K N -0.066 120.432 120.400 0.163 0.000 2.113 61 K HA -0.167 4.154 4.320 0.000 0.000 0.208 61 K C 1.774 178.410 176.600 0.060 0.000 1.047 61 K CA 1.709 58.099 56.287 0.172 0.000 0.928 61 K CB -0.246 32.320 32.500 0.110 0.000 0.716 61 K HN 0.221 nan 8.250 nan 0.000 0.446 62 I N 1.454 122.041 120.570 0.029 0.000 2.584 62 I HA -0.058 4.112 4.170 0.000 0.000 0.255 62 I C 1.208 177.346 176.117 0.035 0.000 1.145 62 I CA 0.404 61.715 61.300 0.018 0.000 1.462 62 I CB -0.684 37.340 38.000 0.040 0.000 1.102 62 I HN 0.015 nan 8.210 nan 0.000 0.433 66 E N 1.783 122.016 120.200 0.054 0.000 2.106 66 E HA -0.120 4.230 4.350 0.000 0.000 0.192 66 E C 2.086 178.711 176.600 0.042 0.000 0.984 66 E CA 1.518 57.948 56.400 0.051 0.000 0.806 66 E CB 0.025 29.754 29.700 0.048 0.000 0.750 66 E HN 0.558 nan 8.360 nan 0.000 0.458 67 A N 1.131 123.974 122.820 0.038 0.000 1.897 67 A HA -0.076 4.244 4.320 0.000 0.000 0.215 67 A C 1.165 178.772 177.584 0.037 0.000 1.181 67 A CA 1.006 53.063 52.037 0.032 0.000 0.620 67 A CB 0.098 19.113 19.000 0.026 0.000 0.821 67 A HN 0.184 nan 8.150 nan 0.000 0.443 68 N N -1.151 117.576 118.700 0.045 0.000 2.621 68 N HA 0.253 4.994 4.740 0.000 0.000 0.271 68 N C -2.797 172.749 175.510 0.061 0.000 1.181 68 N CA -1.531 51.549 53.050 0.050 0.000 0.805 68 N CB 1.582 40.099 38.487 0.050 0.000 1.351 68 N HN -0.072 nan 8.380 nan 0.000 0.539 69 P HA 0.090 nan 4.420 nan 0.000 0.249 69 P C -0.508 176.839 177.300 0.077 0.000 1.229 69 P CA 0.329 63.471 63.100 0.070 0.000 0.788 69 P CB 0.320 32.058 31.700 0.064 0.000 1.072 70 E N 1.133 121.380 120.200 0.078 0.000 2.217 70 E HA 0.239 4.589 4.350 0.000 0.000 0.279 70 E C 0.370 177.035 176.600 0.108 0.000 1.068 70 E CA -0.151 56.304 56.400 0.093 0.000 0.882 70 E CB 1.632 31.382 29.700 0.085 0.000 1.039 70 E HN 0.054 nan 8.360 nan 0.000 0.418 71 V N 0.178 120.167 119.914 0.126 0.000 3.158 71 V HA 0.658 4.778 4.120 0.000 0.000 0.311 71 V C -0.594 175.578 176.094 0.130 0.000 1.181 71 V CA -1.079 61.294 62.300 0.121 0.000 1.054 71 V CB 2.281 34.173 31.823 0.115 0.000 1.085 71 V HN 0.697 nan 8.190 nan 0.000 0.446 72 C N 1.783 121.129 119.300 0.076 0.000 2.498 72 C HA 0.852 5.313 4.460 0.000 0.000 0.316 72 C C -1.205 173.785 174.990 -0.000 0.000 1.209 72 C CA -0.514 58.476 59.018 -0.047 0.000 1.518 72 C CB 0.752 28.442 27.740 -0.082 0.000 2.147 72 C HN 0.937 nan 8.230 nan 0.000 0.483 73 F N 3.950 123.758 119.950 -0.236 0.000 2.536 73 F HA 0.588 5.115 4.527 0.000 0.000 0.322 73 F C -0.004 175.656 175.800 -0.234 0.000 1.144 73 F CA 0.070 57.947 58.000 -0.205 0.000 0.924 73 F CB 1.926 40.820 39.000 -0.178 0.000 1.181 73 F HN 0.593 nan 8.300 nan 0.000 0.438 74 T N 7.286 121.484 114.554 -0.593 0.000 2.824 74 T HA 0.704 5.054 4.350 0.000 0.000 0.282 74 T C -0.699 173.783 174.700 -0.362 0.000 0.993 74 T CA -0.383 61.496 62.100 -0.368 0.000 0.967 74 T CB 1.242 69.954 68.868 -0.260 0.000 0.960 74 T HN 0.370 nan 8.240 nan 0.000 0.441 75 I N 2.134 122.611 120.570 -0.155 0.000 2.582 75 I HA 0.676 4.846 4.170 0.000 0.000 0.292 75 I C -0.552 175.701 176.117 0.226 0.000 1.066 75 I CA -0.752 60.550 61.300 0.003 0.000 1.053 75 I CB 2.066 40.066 38.000 -0.000 0.000 1.241 75 I HN 0.703 nan 8.210 nan 0.000 0.421 76 C N 5.508 124.985 119.300 0.296 0.000 2.931 76 C HA 0.739 5.200 4.460 0.000 0.000 0.370 76 C C -0.939 174.302 174.990 0.418 0.000 1.071 76 C CA 0.077 59.295 59.018 0.334 0.000 1.266 76 C CB 0.782 28.580 27.740 0.096 0.000 1.691 76 C HN 1.036 nan 8.230 nan 0.000 0.511 77 E N 2.219 122.742 120.200 0.538 0.000 2.281 77 E HA 0.160 4.510 4.350 0.000 0.000 0.255 77 E C -0.711 176.062 176.600 0.288 0.000 1.229 77 E CA -0.479 56.206 56.400 0.474 0.000 0.908 77 E CB 1.401 31.356 29.700 0.426 0.000 1.670 77 E HN 0.691 nan 8.360 nan 0.000 0.480 78 D N -0.095 120.354 120.400 0.082 0.000 2.191 78 D HA 0.145 4.785 4.640 0.000 0.000 0.221 78 D C 0.678 176.897 176.300 -0.136 0.000 1.006 78 D CA 0.827 54.672 54.000 -0.258 0.000 0.910 78 D CB 0.108 40.789 40.800 -0.197 0.000 1.031 78 D HN 0.169 nan 8.370 nan 0.000 0.447 97 V N 3.509 123.432 119.914 0.015 0.000 2.604 97 V HA 0.647 4.767 4.120 0.000 0.000 0.305 97 V C -0.390 175.664 176.094 -0.066 0.000 1.043 97 V CA -0.669 61.624 62.300 -0.011 0.000 0.888 97 V CB 1.612 33.468 31.823 0.054 0.000 0.995 97 V HN 0.937 nan 8.190 nan 0.000 0.429 98 I N 4.979 125.486 120.570 -0.105 0.000 2.465 98 I HA 0.545 4.716 4.170 0.000 0.000 0.291 98 I C -0.879 175.079 176.117 -0.266 0.000 1.014 98 I CA -0.468 60.690 61.300 -0.236 0.000 1.093 98 I CB 2.119 39.945 38.000 -0.290 0.000 1.267 98 I HN 0.423 nan 8.210 nan 0.000 0.431 99 I N 5.914 126.287 120.570 -0.327 0.000 2.418 99 I HA 0.386 4.556 4.170 0.000 0.000 0.287 99 I C -0.991 174.957 176.117 -0.283 0.000 1.008 99 I CA -0.393 60.806 61.300 -0.168 0.000 1.104 99 I CB 1.454 39.450 38.000 -0.006 0.000 1.264 99 I HN 0.311 nan 8.210 nan 0.000 0.438 100 F N 3.832 123.825 119.950 0.071 0.000 2.458 100 F HA 0.873 5.401 4.527 0.001 0.000 0.330 100 F C 0.876 176.719 175.800 0.071 0.000 1.082 100 F CA -0.311 57.730 58.000 0.069 0.000 0.995 100 F CB 1.995 41.027 39.000 0.053 0.000 1.170 100 F HN 0.528 nan 8.300 nan 0.000 0.478 101 G N 0.220 109.166 108.800 0.244 0.000 2.336 101 G HA2 0.473 4.433 3.960 0.000 0.000 0.286 101 G HA3 0.473 4.433 3.960 0.000 0.000 0.286 101 G C -1.598 173.375 174.900 0.121 0.000 1.269 101 G CA -0.621 44.573 45.100 0.156 0.000 0.873 101 G HN 0.712 nan 8.290 nan 0.000 0.494 102 T N -1.455 113.151 114.554 0.086 0.000 2.863 102 T HA 0.738 5.089 4.350 0.000 0.000 0.285 102 T C -0.401 174.332 174.700 0.056 0.000 1.009 102 T CA -0.559 61.585 62.100 0.073 0.000 0.989 102 T CB 2.177 71.082 68.868 0.062 0.000 1.004 102 T HN 0.896 nan 8.240 nan 0.000 0.455 103 I N 1.592 122.203 120.570 0.068 0.000 2.607 103 I HA 0.674 4.844 4.170 0.000 0.000 0.305 103 I C -0.611 175.551 176.117 0.076 0.000 0.995 103 I CA -0.590 60.752 61.300 0.071 0.000 1.148 103 I CB 1.261 39.328 38.000 0.110 0.000 1.323 103 I HN 1.039 nan 8.210 nan 0.000 0.461 104 E N 7.256 127.501 120.200 0.075 0.000 2.388 104 E HA 0.460 4.810 4.350 0.000 0.000 0.280 104 E C -3.059 173.573 176.600 0.053 0.000 1.019 104 E CA -1.891 54.557 56.400 0.080 0.000 0.806 104 E CB 2.148 31.865 29.700 0.029 0.000 1.246 104 E HN 0.173 nan 8.360 nan 0.000 0.443 105 P HA 0.126 nan 4.420 nan 0.000 0.275 105 P C -0.198 176.995 177.300 -0.179 0.000 1.228 105 P CA -0.446 62.499 63.100 -0.257 0.000 0.786 105 P CB 1.076 32.620 31.700 -0.261 0.000 0.927 106 V N 2.752 122.533 119.914 -0.221 0.000 2.432 106 V HA 0.116 4.236 4.120 0.000 0.000 0.275 106 V C 1.583 177.607 176.094 -0.116 0.000 1.043 106 V CA 0.510 62.741 62.300 -0.116 0.000 0.925 106 V CB 0.744 32.528 31.823 -0.066 0.000 0.985 106 V HN 0.771 nan 8.190 nan 0.000 0.466 107 S N 3.247 118.902 115.700 -0.076 0.000 2.524 107 S HA 0.266 4.736 4.470 0.000 0.000 0.222 107 S C 1.046 175.613 174.600 -0.056 0.000 1.040 107 S CA 0.390 58.551 58.200 -0.066 0.000 0.915 107 S CB 0.266 63.437 63.200 -0.048 0.000 0.831 107 S HN 0.934 nan 8.310 nan 0.000 0.492 108 A N 2.067 124.858 122.820 -0.047 0.000 2.505 108 A HA 0.445 4.765 4.320 0.000 0.000 0.271 108 A C 1.042 178.588 177.584 -0.063 0.000 1.112 108 A CA -0.255 51.755 52.037 -0.045 0.000 0.781 108 A CB -0.717 18.264 19.000 -0.032 0.000 1.059 108 A HN 0.497 nan 8.150 nan 0.000 0.508 109 I N 1.590 122.123 120.570 -0.060 0.000 2.286 109 I HA -0.239 3.932 4.170 0.000 0.000 0.248 109 I C 2.099 178.164 176.117 -0.086 0.000 1.115 109 I CA 1.727 62.984 61.300 -0.071 0.000 1.392 109 I CB -0.055 37.911 38.000 -0.057 0.000 1.065 109 I HN 0.738 nan 8.210 nan 0.000 0.418 110 E N 0.131 120.284 120.200 -0.078 0.000 2.086 110 E HA -0.164 4.186 4.350 0.000 0.000 0.190 110 E C 1.987 178.512 176.600 -0.124 0.000 0.975 110 E CA 0.580 56.927 56.400 -0.088 0.000 0.813 110 E CB -0.141 29.521 29.700 -0.063 0.000 0.768 110 E HN 0.356 nan 8.360 nan 0.000 0.457 111 E N 0.490 120.620 120.200 -0.116 0.000 2.049 111 E HA -0.211 4.139 4.350 0.000 0.000 0.198 111 E C 2.139 178.580 176.600 -0.265 0.000 1.007 111 E CA 1.432 57.731 56.400 -0.169 0.000 0.809 111 E CB -0.349 29.306 29.700 -0.074 0.000 0.749 111 E HN 0.315 nan 8.360 nan 0.000 0.450 112 G N -0.540 108.148 108.800 -0.187 0.000 2.442 112 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 112 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 112 G C 1.596 176.355 174.900 -0.235 0.000 1.141 112 G CA 1.416 46.393 45.100 -0.204 0.000 0.763 112 G HN 0.290 nan 8.290 nan 0.000 0.554 113 T N 0.557 114.994 114.554 -0.196 0.000 2.896 113 T HA 0.160 4.511 4.350 0.000 0.000 0.263 113 T C 2.662 177.241 174.700 -0.202 0.000 1.050 113 T CA 1.774 63.769 62.100 -0.175 0.000 1.140 113 T CB -0.261 68.532 68.868 -0.125 0.000 0.877 113 T HN 0.575 nan 8.240 nan 0.000 0.457 114 E N 1.906 121.961 120.200 -0.241 0.000 2.023 114 E HA 0.154 4.504 4.350 0.000 0.000 0.196 114 E C 1.495 177.859 176.600 -0.394 0.000 1.003 114 E CA 1.202 57.436 56.400 -0.277 0.000 0.809 114 E CB -1.191 28.325 29.700 -0.308 0.000 0.755 114 E HN 0.734 nan 8.360 nan 0.000 0.449 121 D N 0.944 121.348 120.400 0.006 0.000 2.149 121 D HA -0.214 4.427 4.640 0.000 0.000 0.198 121 D C 1.773 178.038 176.300 -0.059 0.000 0.990 121 D CA 1.972 55.960 54.000 -0.020 0.000 0.839 121 D CB 0.079 40.866 40.800 -0.022 0.000 0.948 121 D HN 0.352 nan 8.370 nan 0.000 0.460 122 K N -1.188 119.152 120.400 -0.099 0.000 2.076 122 K HA -0.086 4.235 4.320 0.000 0.000 0.204 122 K C 1.692 178.060 176.600 -0.386 0.000 1.051 122 K CA 1.116 57.229 56.287 -0.290 0.000 0.949 122 K CB -0.074 32.160 32.500 -0.443 0.000 0.726 122 K HN 0.354 nan 8.250 nan 0.000 0.443 123 Y N -0.369 119.906 120.300 -0.041 0.000 2.509 123 Y HA 0.099 4.649 4.550 0.001 0.000 0.270 123 Y C 0.553 176.442 175.900 -0.018 0.000 1.103 123 Y CA -0.090 57.991 58.100 -0.032 0.000 1.278 123 Y CB 1.236 39.681 38.460 -0.025 0.000 1.087 123 Y HN -0.073 nan 8.280 nan 0.000 0.542 124 V N -1.250 118.724 119.914 0.101 0.000 2.468 124 V HA 0.490 4.610 4.120 0.000 0.000 0.256 124 V C -2.704 173.404 176.094 0.023 0.000 0.998 124 V CA -1.455 60.881 62.300 0.060 0.000 1.114 124 V CB -0.627 31.234 31.823 0.063 0.000 1.378 124 V HN -0.084 nan 8.190 nan 0.000 0.573 144 L N 2.856 124.060 121.223 -0.030 0.000 2.779 144 L HA 0.364 4.704 4.340 0.000 0.000 0.239 144 L C 2.208 179.063 176.870 -0.024 0.000 1.245 144 L CA 0.325 55.136 54.840 -0.047 0.000 1.064 144 L CB -0.560 41.429 42.059 -0.117 0.000 1.350 144 L HN 0.475 nan 8.230 nan 0.000 0.455 145 G N 0.241 109.037 108.800 -0.006 0.000 2.732 145 G HA2 -0.426 3.534 3.960 0.000 0.000 0.222 145 G HA3 -0.426 3.534 3.960 0.000 0.000 0.222 145 G C 1.738 176.648 174.900 0.017 0.000 1.203 145 G CA 1.540 46.644 45.100 0.007 0.000 0.780 145 G HN 0.445 nan 8.290 nan 0.000 0.621 146 S N -0.586 115.124 115.700 0.017 0.000 2.338 146 S HA 0.025 4.496 4.470 0.000 0.000 0.218 146 S C 1.136 175.753 174.600 0.028 0.000 1.032 146 S CA 1.359 59.572 58.200 0.021 0.000 0.999 146 S CB 0.109 63.320 63.200 0.019 0.000 0.905 146 S HN 0.309 nan 8.310 nan 0.000 0.439 147 R N 1.261 121.781 120.500 0.033 0.000 2.473 147 R HA 0.598 4.939 4.340 0.000 0.000 0.303 147 R C -0.314 176.021 176.300 0.058 0.000 1.002 147 R CA -0.249 55.877 56.100 0.043 0.000 0.884 147 R CB 0.526 30.850 30.300 0.040 0.000 1.173 147 R HN 0.728 nan 8.270 nan 0.000 0.464 148 T N -0.969 113.630 114.554 0.075 0.000 2.907 148 T HA 0.955 5.305 4.350 0.000 0.000 0.290 148 T C -0.241 174.525 174.700 0.110 0.000 1.066 148 T CA -0.365 61.797 62.100 0.102 0.000 1.012 148 T CB 2.414 71.343 68.868 0.102 0.000 1.184 148 T HN 0.873 nan 8.240 nan 0.000 0.522 149 A N 0.805 123.695 122.820 0.117 0.000 2.602 149 A HA 0.697 5.018 4.320 0.000 0.000 0.290 149 A C -1.366 176.147 177.584 -0.119 0.000 1.114 149 A CA -0.961 51.013 52.037 -0.105 0.000 0.683 149 A CB 1.197 19.957 19.000 -0.399 0.000 1.281 149 A HN 0.781 nan 8.150 nan 0.000 0.416 150 I N 1.026 121.423 120.570 -0.289 0.000 2.365 150 I HA 0.370 4.541 4.170 0.000 0.000 0.291 150 I C -0.903 174.868 176.117 -0.576 0.000 1.004 150 I CA -0.089 61.056 61.300 -0.259 0.000 1.311 150 I CB 0.264 38.168 38.000 -0.160 0.000 1.401 150 I HN 0.579 nan 8.210 nan 0.000 0.491 151 Y N 4.475 124.518 120.300 -0.428 0.000 2.446 151 Y HA 0.501 5.051 4.550 0.000 0.000 0.338 151 Y C 0.323 175.949 175.900 -0.457 0.000 1.055 151 Y CA -0.756 57.013 58.100 -0.552 0.000 1.101 151 Y CB 1.876 39.737 38.460 -1.000 0.000 1.221 151 Y HN 0.407 nan 8.280 nan 0.000 0.460 152 K N 3.318 123.608 120.400 -0.183 0.000 2.507 152 K HA 0.581 4.901 4.320 0.000 0.000 0.252 152 K C -1.887 174.593 176.600 -0.200 0.000 0.943 152 K CA -0.397 55.687 56.287 -0.338 0.000 0.808 152 K CB 0.889 33.159 32.500 -0.384 0.000 1.142 152 K HN 0.721 nan 8.250 nan 0.000 0.426 153 I N 3.973 124.418 120.570 -0.208 0.000 2.307 153 I HA 0.112 4.282 4.170 0.000 0.000 0.289 153 I C 0.123 176.174 176.117 -0.109 0.000 1.021 153 I CA -0.611 60.636 61.300 -0.089 0.000 1.224 153 I CB 1.650 39.621 38.000 -0.048 0.000 1.376 153 I HN 0.614 nan 8.210 nan 0.000 0.470 154 S N 5.162 120.831 115.700 -0.053 0.000 2.474 154 S HA 0.103 4.573 4.470 0.000 0.000 0.276 154 S C 0.051 174.679 174.600 0.047 0.000 1.227 154 S CA -0.822 57.365 58.200 -0.021 0.000 1.050 154 S CB 0.931 64.136 63.200 0.009 0.000 0.939 154 S HN 0.765 nan 8.310 nan 0.000 0.490 155 C N 6.600 125.934 119.300 0.057 0.000 2.551 155 C HA 0.277 4.737 4.460 0.000 0.000 0.369 155 C C 1.863 176.960 174.990 0.179 0.000 1.154 155 C CA -0.519 58.557 59.018 0.096 0.000 1.456 155 C CB -1.987 25.734 27.740 -0.031 0.000 2.037 155 C HN 1.193 nan 8.230 nan 0.000 0.547 156 R N 2.889 123.492 120.500 0.172 0.000 2.062 156 R HA 0.006 4.346 4.340 0.000 0.000 0.231 156 R C 0.717 177.137 176.300 0.199 0.000 1.136 156 R CA 1.357 57.562 56.100 0.174 0.000 0.948 156 R CB 0.075 30.460 30.300 0.141 0.000 0.845 156 R HN 0.855 nan 8.270 nan 0.000 0.430 157 E N -0.104 120.234 120.200 0.230 0.000 2.314 157 E HA 0.289 4.639 4.350 0.000 0.000 0.272 157 E C -1.609 175.167 176.600 0.293 0.000 0.884 157 E CA -0.979 55.569 56.400 0.246 0.000 0.753 157 E CB 1.702 31.522 29.700 0.200 0.000 1.213 157 E HN 0.170 nan 8.360 nan 0.000 0.432 158 R N 1.816 122.452 120.500 0.227 0.000 2.621 158 R HA 0.474 4.815 4.340 0.000 0.000 0.284 158 R C -1.626 174.757 176.300 0.138 0.000 0.998 158 R CA -0.330 55.862 56.100 0.153 0.000 0.895 158 R CB 1.950 32.301 30.300 0.086 0.000 1.195 158 R HN 0.674 nan 8.270 nan 0.000 0.450 159 T N 0.429 115.046 114.554 0.104 0.000 2.912 159 T HA 0.822 5.172 4.350 0.000 0.000 0.299 159 T C -0.951 173.760 174.700 0.018 0.000 1.052 159 T CA -0.744 61.404 62.100 0.081 0.000 0.996 159 T CB 1.916 70.862 68.868 0.131 0.000 1.070 159 T HN 0.634 nan 8.240 nan 0.000 0.465 160 A N 2.360 125.179 122.820 -0.001 0.000 2.384 160 A HA 0.961 5.281 4.320 0.000 0.000 0.312 160 A C -0.666 176.889 177.584 -0.049 0.000 1.113 160 A CA -0.958 51.052 52.037 -0.046 0.000 0.779 160 A CB 1.578 20.541 19.000 -0.061 0.000 1.307 160 A HN 0.903 nan 8.150 nan 0.000 0.436 161 K N 0.060 120.410 120.400 -0.084 0.000 2.562 161 K HA 0.548 4.868 4.320 0.000 0.000 0.267 161 K C -1.797 174.745 176.600 -0.098 0.000 0.938 161 K CA -0.592 55.654 56.287 -0.069 0.000 0.840 161 K CB 2.634 35.107 32.500 -0.046 0.000 1.390 161 K HN 0.464 nan 8.250 nan 0.000 0.428 162 V N 1.976 121.846 119.914 -0.073 0.000 2.513 162 V HA 0.438 4.558 4.120 0.000 0.000 0.299 162 V C -0.700 175.377 176.094 -0.029 0.000 1.035 162 V CA -0.900 61.360 62.300 -0.067 0.000 0.889 162 V CB 1.652 33.435 31.823 -0.066 0.000 0.988 162 V HN 0.742 nan 8.190 nan 0.000 0.440 163 N N 1.964 120.666 118.700 0.003 0.000 2.240 163 N HA 0.575 5.315 4.740 0.000 0.000 0.302 163 N C 0.851 176.391 175.510 0.051 0.000 1.106 163 N CA 0.023 53.083 53.050 0.018 0.000 0.778 163 N CB 2.076 40.566 38.487 0.006 0.000 1.431 163 N HN 0.708 nan 8.380 nan 0.000 0.479 164 E N 0.685 120.901 120.200 0.027 0.000 1.998 164 E HA 0.207 4.558 4.350 0.000 0.000 0.196 164 E C -0.819 175.818 176.600 0.061 0.000 1.003 164 E CA 1.826 58.246 56.400 0.034 0.000 0.829 164 E CB -1.789 27.918 29.700 0.011 0.000 0.777 164 E HN 0.668 nan 8.360 nan 0.000 0.460 165 P HA 0.000 nan 4.420 nan 0.000 0.216 165 P CA 0.000 63.103 63.100 0.005 0.000 0.800 165 P CB 0.000 31.699 31.700 -0.002 0.000 0.726