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 2v4j_1_F DATA FIRST_RESID 3 DATA SEQUENCE EVTYKGKSFE VDEDGFLLRF DDWCPEWVEY VKESEGISDI SPDHQKIIDF DATA SEQUENCE LQDYYKKNGI APMVRILSKN TGFKLKEVYE LFPSGPGKGA CKMAGLPKPT DATA SEQUENCE GCV 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.665 176.600 0.108 0.000 1.382 3 E CA 0.000 56.456 56.400 0.094 0.000 0.976 3 E CB 0.000 29.773 29.700 0.123 0.000 0.812 4 V N 1.958 121.957 119.914 0.141 0.000 2.604 4 V HA 0.739 4.858 4.120 -0.000 0.000 0.305 4 V C -0.024 176.099 176.094 0.049 0.000 1.043 4 V CA -0.651 61.725 62.300 0.127 0.000 0.888 4 V CB 1.318 33.267 31.823 0.210 0.000 0.995 4 V HN 0.310 nan 8.190 nan 0.000 0.429 5 T N 0.854 115.408 114.554 -0.001 0.000 2.888 5 T HA 0.776 5.126 4.350 -0.000 0.000 0.284 5 T C -1.175 173.518 174.700 -0.013 0.000 1.017 5 T CA -0.642 61.430 62.100 -0.046 0.000 1.022 5 T CB 1.884 70.727 68.868 -0.040 0.000 1.013 5 T HN 1.045 nan 8.240 nan 0.000 0.465 6 Y N 0.919 121.103 120.300 -0.192 0.000 2.399 6 Y HA 0.373 4.923 4.550 -0.000 0.000 0.327 6 Y C 0.018 175.869 175.900 -0.082 0.000 1.111 6 Y CA -1.068 56.958 58.100 -0.123 0.000 1.047 6 Y CB 1.446 39.815 38.460 -0.152 0.000 1.259 6 Y HN 0.940 nan 8.280 nan 0.000 0.434 7 K N 4.603 124.663 120.400 -0.567 0.000 3.012 7 K HA -0.252 4.068 4.320 -0.000 0.000 0.259 7 K C 0.916 177.383 176.600 -0.222 0.000 0.989 7 K CA 1.264 57.290 56.287 -0.436 0.000 0.728 7 K CB -1.532 30.658 32.500 -0.517 0.000 1.260 7 K HN 1.469 nan 8.250 nan 0.000 0.480 8 G N -0.674 108.023 108.800 -0.171 0.000 2.225 8 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.254 8 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.254 8 G C 0.064 174.879 174.900 -0.141 0.000 0.988 8 G CA 0.826 45.848 45.100 -0.129 0.000 0.625 8 G HN 0.339 nan 8.290 nan 0.000 0.527 9 K N 0.360 120.650 120.400 -0.184 0.000 2.166 9 K HA 0.740 5.060 4.320 -0.000 0.000 0.245 9 K C -0.141 176.241 176.600 -0.363 0.000 0.967 9 K CA -0.377 55.747 56.287 -0.272 0.000 0.863 9 K CB 1.731 34.029 32.500 -0.336 0.000 1.107 9 K HN 0.083 nan 8.250 nan 0.000 0.436 10 S N 0.809 116.269 115.700 -0.401 0.000 2.549 10 S HA 0.611 5.080 4.470 -0.000 0.000 0.297 10 S C -1.332 172.978 174.600 -0.483 0.000 1.115 10 S CA -0.640 57.363 58.200 -0.329 0.000 1.059 10 S CB 0.356 63.465 63.200 -0.151 0.000 1.046 10 S HN 0.350 nan 8.310 nan 0.000 0.506 11 F N 1.302 121.254 119.950 0.002 0.000 2.539 11 F HA 0.329 4.856 4.527 -0.000 0.000 0.318 11 F C 0.453 176.273 175.800 0.034 0.000 1.135 11 F CA -0.763 57.251 58.000 0.024 0.000 0.915 11 F CB 1.516 40.600 39.000 0.140 0.000 1.176 11 F HN 0.376 nan 8.300 nan 0.000 0.440 12 E N 3.207 123.528 120.200 0.200 0.000 2.152 12 E HA 0.421 4.770 4.350 -0.000 0.000 0.285 12 E C -0.962 175.707 176.600 0.117 0.000 1.043 12 E CA -0.121 56.355 56.400 0.126 0.000 0.839 12 E CB 1.887 31.633 29.700 0.077 0.000 1.069 12 E HN 0.337 nan 8.360 nan 0.000 0.399 13 V N 3.039 123.044 119.914 0.152 0.000 3.141 13 V HA 0.176 4.296 4.120 -0.000 0.000 0.312 13 V C -0.519 175.671 176.094 0.160 0.000 1.157 13 V CA -0.779 61.625 62.300 0.174 0.000 1.041 13 V CB 2.547 34.549 31.823 0.299 0.000 1.071 13 V HN 0.732 nan 8.190 nan 0.000 0.441 14 D N 0.394 120.903 120.400 0.181 0.000 2.487 14 D HA 0.290 4.930 4.640 -0.000 0.000 0.262 14 D C 0.589 176.985 176.300 0.160 0.000 1.130 14 D CA -0.488 53.603 54.000 0.151 0.000 1.038 14 D CB 0.768 41.648 40.800 0.134 0.000 1.142 14 D HN 0.417 nan 8.370 nan 0.000 0.575 15 E N -0.813 119.462 120.200 0.125 0.000 2.209 15 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 15 E C 0.744 177.426 176.600 0.136 0.000 0.993 15 E CA 1.218 57.686 56.400 0.113 0.000 0.819 15 E CB -0.062 29.687 29.700 0.082 0.000 0.745 15 E HN 0.388 nan 8.360 nan 0.000 0.477 16 D N -1.158 119.354 120.400 0.187 0.000 2.349 16 D HA 0.067 4.707 4.640 -0.000 0.000 0.215 16 D C 0.953 177.413 176.300 0.267 0.000 1.016 16 D CA 0.891 55.041 54.000 0.251 0.000 0.870 16 D CB 0.577 41.584 40.800 0.346 0.000 0.917 16 D HN 0.283 nan 8.370 nan 0.000 0.524 17 G N 0.756 109.705 108.800 0.248 0.000 2.132 17 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.228 17 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.228 17 G C -0.045 175.006 174.900 0.251 0.000 1.000 17 G CA -0.427 44.802 45.100 0.216 0.000 0.693 17 G HN 0.213 nan 8.290 nan 0.000 0.515 18 F N -0.178 119.895 119.950 0.204 0.000 2.399 18 F HA 0.655 5.182 4.527 -0.000 0.000 0.334 18 F C 0.793 176.617 175.800 0.040 0.000 1.097 18 F CA -1.294 56.800 58.000 0.157 0.000 1.076 18 F CB 1.169 40.212 39.000 0.072 0.000 1.162 18 F HN -0.067 nan 8.300 nan 0.000 0.495 19 L N 4.093 125.317 121.223 0.000 0.000 2.453 19 L HA -0.017 4.323 4.340 -0.000 0.000 0.272 19 L C 0.989 177.861 176.870 0.004 0.000 1.182 19 L CA 0.304 55.016 54.840 -0.213 0.000 0.858 19 L CB 0.380 42.142 42.059 -0.495 0.000 1.120 19 L HN 0.577 nan 8.230 nan 0.000 0.474 20 L N 3.448 124.679 121.223 0.013 0.000 2.313 20 L HA 0.039 4.379 4.340 -0.000 0.000 0.214 20 L C 0.820 177.720 176.870 0.051 0.000 1.119 20 L CA 1.076 55.943 54.840 0.045 0.000 0.809 20 L CB -0.589 41.499 42.059 0.048 0.000 0.933 20 L HN 0.592 nan 8.230 nan 0.000 0.449 21 R N -1.689 118.838 120.500 0.044 0.000 2.502 21 R HA 0.142 4.482 4.340 -0.000 0.000 0.300 21 R C 0.435 176.814 176.300 0.130 0.000 0.984 21 R CA -0.542 55.613 56.100 0.092 0.000 0.882 21 R CB 1.165 31.509 30.300 0.074 0.000 1.180 21 R HN -0.241 nan 8.270 nan 0.000 0.444 22 F N 2.562 122.538 119.950 0.043 0.000 2.154 22 F HA -0.215 4.312 4.527 -0.000 0.000 0.301 22 F C 1.246 177.110 175.800 0.106 0.000 1.087 22 F CA 1.895 59.932 58.000 0.062 0.000 1.274 22 F CB 0.166 39.260 39.000 0.157 0.000 1.009 22 F HN 0.563 nan 8.300 nan 0.000 0.485 23 D N 0.076 120.503 120.400 0.045 0.000 2.263 23 D HA -0.134 4.505 4.640 -0.000 0.000 0.208 23 D C 1.524 177.818 176.300 -0.010 0.000 0.971 23 D CA 1.190 55.166 54.000 -0.040 0.000 0.867 23 D CB -0.426 40.399 40.800 0.041 0.000 0.929 23 D HN 0.340 nan 8.370 nan 0.000 0.492 24 D N -0.813 119.601 120.400 0.023 0.000 2.363 24 D HA -0.025 4.615 4.640 -0.000 0.000 0.226 24 D C 0.247 176.598 176.300 0.084 0.000 1.020 24 D CA -0.077 53.957 54.000 0.056 0.000 0.892 24 D CB -0.245 40.590 40.800 0.057 0.000 0.900 24 D HN 0.302 nan 8.370 nan 0.000 0.531 25 W N 1.471 122.653 121.300 -0.197 0.000 2.218 25 W HA 0.280 4.940 4.660 -0.000 0.000 0.326 25 W C -0.021 176.472 176.519 -0.043 0.000 1.276 25 W CA -0.563 56.653 57.345 -0.214 0.000 1.210 25 W CB 0.471 29.727 29.460 -0.340 0.000 1.143 25 W HN 0.045 nan 8.180 nan 0.000 0.563 26 C N 4.503 123.338 119.300 -0.776 0.000 3.288 26 C HA 0.447 4.906 4.460 -0.000 0.000 0.318 26 C C -1.562 172.639 174.990 -1.315 0.000 1.356 26 C CA -1.845 56.725 59.018 -0.745 0.000 1.359 26 C CB 1.480 29.129 27.740 -0.152 0.000 1.688 26 C HN 0.519 nan 8.230 nan 0.000 0.467 27 P HA -0.116 nan 4.420 nan 0.000 0.218 27 P C 1.450 178.605 177.300 -0.241 0.000 1.146 27 P CA 1.562 64.396 63.100 -0.444 0.000 0.813 27 P CB 0.136 31.784 31.700 -0.087 0.000 0.778 28 E N -1.599 118.525 120.200 -0.126 0.000 2.208 28 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 28 E C 1.689 178.297 176.600 0.013 0.000 0.988 28 E CA 0.623 57.073 56.400 0.082 0.000 0.828 28 E CB -0.790 29.065 29.700 0.258 0.000 0.763 28 E HN 0.467 nan 8.360 nan 0.000 0.478 29 W N 1.543 122.626 121.300 -0.362 0.000 2.342 29 W HA -0.198 4.462 4.660 -0.000 0.000 0.297 29 W C 1.538 177.844 176.519 -0.356 0.000 1.213 29 W CA 1.257 58.242 57.345 -0.599 0.000 1.251 29 W CB -0.063 28.839 29.460 -0.930 0.000 1.136 29 W HN -0.125 nan 8.180 nan 0.000 0.526 30 V N 1.211 120.971 119.914 -0.256 0.000 2.343 30 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 30 V C 2.181 178.101 176.094 -0.291 0.000 1.051 30 V CA 2.461 64.657 62.300 -0.174 0.000 1.036 30 V CB -1.116 30.751 31.823 0.073 0.000 0.654 30 V HN -0.005 nan 8.190 nan 0.000 0.451 31 E N -0.651 119.410 120.200 -0.231 0.000 2.106 31 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 31 E C 1.976 178.337 176.600 -0.397 0.000 0.984 31 E CA 1.259 57.544 56.400 -0.193 0.000 0.806 31 E CB -0.439 29.274 29.700 0.020 0.000 0.750 31 E HN 0.768 nan 8.360 nan 0.000 0.458 32 Y N -0.331 119.412 120.300 -0.929 0.000 2.242 32 Y HA -0.124 4.425 4.550 -0.000 0.000 0.291 32 Y C 1.798 177.206 175.900 -0.819 0.000 1.137 32 Y CA 1.161 58.497 58.100 -1.273 0.000 1.181 32 Y CB -0.186 37.289 38.460 -1.640 0.000 0.989 32 Y HN -0.101 nan 8.280 nan 0.000 0.527 33 V N 2.557 121.778 119.914 -1.156 0.000 2.535 33 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 33 V C 2.372 178.091 176.094 -0.625 0.000 1.045 33 V CA 1.674 63.326 62.300 -1.079 0.000 1.058 33 V CB -0.641 30.497 31.823 -1.141 0.000 0.689 33 V HN 0.502 nan 8.190 nan 0.000 0.461 34 K N 0.955 121.074 120.400 -0.468 0.000 2.071 34 K HA -0.364 3.956 4.320 -0.000 0.000 0.217 34 K C 1.904 178.339 176.600 -0.276 0.000 1.054 34 K CA 2.588 58.684 56.287 -0.319 0.000 0.937 34 K CB -0.537 31.794 32.500 -0.282 0.000 0.719 34 K HN 0.376 nan 8.250 nan 0.000 0.454 35 E N 1.324 121.360 120.200 -0.274 0.000 2.058 35 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 35 E C 2.179 178.659 176.600 -0.200 0.000 0.997 35 E CA 2.012 58.288 56.400 -0.207 0.000 0.801 35 E CB -0.196 29.397 29.700 -0.178 0.000 0.746 35 E HN 0.585 nan 8.360 nan 0.000 0.450 36 S N -0.188 115.354 115.700 -0.264 0.000 2.465 36 S HA -0.125 4.344 4.470 -0.000 0.000 0.241 36 S C 1.171 175.670 174.600 -0.169 0.000 1.000 36 S CA 0.972 59.037 58.200 -0.224 0.000 0.964 36 S CB -0.099 62.920 63.200 -0.303 0.000 0.763 36 S HN 0.121 nan 8.310 nan 0.000 0.512 37 E N 0.765 120.860 120.200 -0.174 0.000 2.496 37 E HA 0.304 4.654 4.350 -0.000 0.000 0.200 37 E C 1.011 177.561 176.600 -0.084 0.000 1.016 37 E CA 0.250 56.587 56.400 -0.106 0.000 0.962 37 E CB -0.010 29.639 29.700 -0.084 0.000 1.071 37 E HN 0.633 nan 8.360 nan 0.000 0.457 38 G N 1.639 110.381 108.800 -0.097 0.000 2.198 38 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 38 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 38 G C 0.222 175.057 174.900 -0.109 0.000 1.025 38 G CA 0.380 45.431 45.100 -0.081 0.000 0.769 38 G HN 0.301 nan 8.290 nan 0.000 0.507 39 I N 0.447 120.923 120.570 -0.158 0.000 2.465 39 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 39 I C 1.263 177.259 176.117 -0.202 0.000 1.014 39 I CA -0.261 60.910 61.300 -0.215 0.000 1.093 39 I CB 2.005 39.797 38.000 -0.345 0.000 1.267 39 I HN 0.136 nan 8.210 nan 0.000 0.431 40 S N 2.081 117.676 115.700 -0.175 0.000 2.510 40 S HA 0.220 4.689 4.470 -0.000 0.000 0.230 40 S C 0.174 174.684 174.600 -0.150 0.000 1.066 40 S CA 0.031 58.149 58.200 -0.137 0.000 0.941 40 S CB 0.122 63.267 63.200 -0.092 0.000 0.829 40 S HN 0.572 nan 8.310 nan 0.000 0.530 41 D N 1.022 121.317 120.400 -0.175 0.000 2.505 41 D HA 0.494 5.133 4.640 -0.000 0.000 0.249 41 D C -1.219 174.903 176.300 -0.297 0.000 1.082 41 D CA -0.489 53.413 54.000 -0.165 0.000 0.839 41 D CB 1.333 42.083 40.800 -0.083 0.000 1.317 41 D HN 0.045 nan 8.370 nan 0.000 0.497 42 I N 2.641 123.053 120.570 -0.262 0.000 2.278 42 I HA 0.082 4.251 4.170 -0.000 0.000 0.296 42 I C 1.157 177.251 176.117 -0.039 0.000 1.121 42 I CA -0.304 60.807 61.300 -0.315 0.000 1.267 42 I CB -0.907 36.997 38.000 -0.160 0.000 1.447 42 I HN 0.299 nan 8.210 nan 0.000 0.509 43 S N 8.414 124.229 115.700 0.191 0.000 2.640 43 S HA 0.403 4.873 4.470 -0.000 0.000 0.262 43 S C -1.694 173.020 174.600 0.191 0.000 1.232 43 S CA -0.791 57.538 58.200 0.214 0.000 0.988 43 S CB 0.590 63.921 63.200 0.218 0.000 1.034 43 S HN 0.365 nan 8.310 nan 0.000 0.569 44 P HA 0.105 nan 4.420 nan 0.000 0.222 44 P C 0.424 177.824 177.300 0.167 0.000 1.153 44 P CA 0.785 63.970 63.100 0.141 0.000 0.798 44 P CB -0.047 31.721 31.700 0.114 0.000 0.796 45 D N -2.003 118.467 120.400 0.117 0.000 2.183 45 D HA -0.130 4.509 4.640 -0.000 0.000 0.203 45 D C 1.908 178.199 176.300 -0.015 0.000 0.969 45 D CA 1.042 55.095 54.000 0.087 0.000 0.842 45 D CB -0.585 40.134 40.800 -0.135 0.000 0.957 45 D HN 0.304 nan 8.370 nan 0.000 0.484 46 H N 0.157 119.231 119.070 0.007 0.000 2.293 46 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 46 H C 2.021 177.488 175.328 0.231 0.000 1.082 46 H CA 1.268 57.352 56.048 0.060 0.000 1.308 46 H CB -0.045 29.659 29.762 -0.097 0.000 1.375 46 H HN 0.111 nan 8.280 nan 0.000 0.495 47 Q N 1.439 121.428 119.800 0.315 0.000 2.135 47 Q HA -0.125 4.214 4.340 -0.000 0.000 0.204 47 Q C 2.309 178.463 176.000 0.257 0.000 0.981 47 Q CA 1.461 57.426 55.803 0.269 0.000 0.856 47 Q CB -0.088 28.778 28.738 0.214 0.000 0.902 47 Q HN 0.284 nan 8.270 nan 0.000 0.425 48 K N -0.304 120.254 120.400 0.264 0.000 2.026 48 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 48 K C 1.991 178.774 176.600 0.304 0.000 1.048 48 K CA 1.497 57.949 56.287 0.274 0.000 0.929 48 K CB -0.237 32.459 32.500 0.328 0.000 0.713 48 K HN 0.303 nan 8.250 nan 0.000 0.439 49 I N 0.971 121.738 120.570 0.328 0.000 2.202 49 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 49 I C 2.294 178.542 176.117 0.218 0.000 1.091 49 I CA 1.068 62.533 61.300 0.275 0.000 1.368 49 I CB -0.136 37.993 38.000 0.216 0.000 1.058 49 I HN 0.193 nan 8.210 nan 0.000 0.410 50 I N 0.533 121.239 120.570 0.227 0.000 2.226 50 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 50 I C 2.078 178.263 176.117 0.114 0.000 1.100 50 I CA 1.378 62.774 61.300 0.160 0.000 1.374 50 I CB -0.511 37.638 38.000 0.247 0.000 1.057 50 I HN 0.251 nan 8.210 nan 0.000 0.413 51 D N 0.648 121.146 120.400 0.163 0.000 2.097 51 D HA -0.222 4.418 4.640 -0.000 0.000 0.195 51 D C 1.909 178.293 176.300 0.139 0.000 0.989 51 D CA 1.298 55.378 54.000 0.133 0.000 0.827 51 D CB -0.418 40.481 40.800 0.164 0.000 0.966 51 D HN 0.237 nan 8.370 nan 0.000 0.456 52 F N 1.489 121.483 119.950 0.074 0.000 2.069 52 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 52 F C 2.193 178.037 175.800 0.074 0.000 1.113 52 F CA 1.224 59.269 58.000 0.075 0.000 1.214 52 F CB -0.470 38.570 39.000 0.066 0.000 0.978 52 F HN -0.107 nan 8.300 nan 0.000 0.474 53 L N -0.006 121.206 121.223 -0.019 0.000 2.013 53 L HA -0.302 4.038 4.340 -0.000 0.000 0.212 53 L C 2.590 179.383 176.870 -0.129 0.000 1.073 53 L CA 1.861 56.623 54.840 -0.130 0.000 0.753 53 L CB -1.007 41.014 42.059 -0.064 0.000 0.890 53 L HN 0.294 nan 8.230 nan 0.000 0.432 54 Q N -0.336 119.423 119.800 -0.067 0.000 2.084 54 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 54 Q C 1.863 177.859 176.000 -0.006 0.000 0.978 54 Q CA 1.543 57.352 55.803 0.009 0.000 0.844 54 Q CB -0.203 28.548 28.738 0.021 0.000 0.898 54 Q HN 0.527 nan 8.270 nan 0.000 0.426 55 D N 0.148 120.513 120.400 -0.059 0.000 2.084 55 D HA -0.176 4.463 4.640 -0.000 0.000 0.194 55 D C 1.716 177.923 176.300 -0.154 0.000 0.990 55 D CA 1.118 55.069 54.000 -0.082 0.000 0.826 55 D CB -0.487 40.276 40.800 -0.063 0.000 0.971 55 D HN 0.233 nan 8.370 nan 0.000 0.453 56 Y N 0.043 120.095 120.300 -0.413 0.000 2.128 56 Y HA -0.345 4.205 4.550 -0.000 0.000 0.284 56 Y C 2.426 178.193 175.900 -0.223 0.000 1.154 56 Y CA 1.608 59.469 58.100 -0.399 0.000 1.149 56 Y CB -0.315 37.755 38.460 -0.649 0.000 0.976 56 Y HN -0.024 nan 8.280 nan 0.000 0.505 57 Y N 1.027 121.233 120.300 -0.156 0.000 2.145 57 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 57 Y C 2.318 178.046 175.900 -0.286 0.000 1.145 57 Y CA 1.947 59.894 58.100 -0.255 0.000 1.148 57 Y CB -0.548 37.633 38.460 -0.465 0.000 0.981 57 Y HN 0.015 nan 8.280 nan 0.000 0.507 58 K N -0.053 120.146 120.400 -0.336 0.000 2.103 58 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 58 K C 2.223 178.649 176.600 -0.289 0.000 1.048 58 K CA 1.834 57.942 56.287 -0.297 0.000 0.930 58 K CB -0.131 32.327 32.500 -0.069 0.000 0.716 58 K HN 0.227 nan 8.250 nan 0.000 0.444 59 K N 0.402 120.636 120.400 -0.277 0.000 2.137 59 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 59 K C 0.964 177.372 176.600 -0.320 0.000 1.052 59 K CA 1.345 57.469 56.287 -0.272 0.000 0.961 59 K CB 0.242 32.579 32.500 -0.272 0.000 0.741 59 K HN 0.112 nan 8.250 nan 0.000 0.452 60 N N -1.478 116.982 118.700 -0.400 0.000 2.227 60 N HA 0.140 4.880 4.740 -0.000 0.000 0.196 60 N C 0.438 175.806 175.510 -0.237 0.000 1.142 60 N CA 0.477 53.319 53.050 -0.347 0.000 0.887 60 N CB 1.466 39.639 38.487 -0.523 0.000 1.022 60 N HN 0.275 nan 8.380 nan 0.000 0.500 61 G N 1.125 109.723 108.800 -0.337 0.000 2.162 61 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 61 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 61 G C 0.041 174.963 174.900 0.037 0.000 0.976 61 G CA 0.985 45.888 45.100 -0.329 0.000 0.655 61 G HN 0.452 nan 8.290 nan 0.000 0.533 62 I N -3.498 117.179 120.570 0.177 0.000 3.095 62 I HA 0.892 5.062 4.170 -0.000 0.000 0.310 62 I C 0.148 176.456 176.117 0.319 0.000 1.196 62 I CA -1.254 60.197 61.300 0.252 0.000 0.985 62 I CB 1.834 39.928 38.000 0.157 0.000 1.250 62 I HN 0.493 nan 8.210 nan 0.000 0.446 63 A N 3.375 126.263 122.820 0.113 0.000 2.354 63 A HA 0.750 5.069 4.320 -0.000 0.000 0.269 63 A C -2.395 175.131 177.584 -0.096 0.000 1.109 63 A CA -1.325 50.703 52.037 -0.014 0.000 0.800 63 A CB -0.453 18.479 19.000 -0.112 0.000 1.045 63 A HN 0.643 nan 8.150 nan 0.000 0.489 64 P HA 0.212 nan 4.420 nan 0.000 0.274 64 P C -0.233 176.910 177.300 -0.263 0.000 1.231 64 P CA -0.197 62.470 63.100 -0.723 0.000 0.790 64 P CB 0.496 31.529 31.700 -1.112 0.000 0.951 65 M N 1.215 120.715 119.600 -0.167 0.000 2.245 65 M HA -0.024 4.456 4.480 -0.000 0.000 0.330 65 M C 1.771 178.033 176.300 -0.063 0.000 1.098 65 M CA -0.208 55.050 55.300 -0.071 0.000 1.172 65 M CB 0.385 32.969 32.600 -0.026 0.000 1.467 65 M HN 0.093 nan 8.290 nan 0.000 0.454 66 V N 2.378 122.272 119.914 -0.034 0.000 2.324 66 V HA -0.317 3.802 4.120 -0.000 0.000 0.250 66 V C 2.406 178.490 176.094 -0.016 0.000 1.060 66 V CA 2.535 64.824 62.300 -0.018 0.000 1.042 66 V CB -0.981 30.848 31.823 0.010 0.000 0.650 66 V HN 0.900 nan 8.190 nan 0.000 0.450 67 R N 0.116 120.608 120.500 -0.012 0.000 2.148 67 R HA -0.058 4.282 4.340 -0.000 0.000 0.227 67 R C 2.059 178.343 176.300 -0.027 0.000 1.103 67 R CA 1.777 57.870 56.100 -0.012 0.000 0.983 67 R CB -0.497 29.802 30.300 -0.002 0.000 0.874 67 R HN 0.442 nan 8.270 nan 0.000 0.451 68 I N 0.946 121.499 120.570 -0.029 0.000 2.406 68 I HA -0.164 4.006 4.170 -0.000 0.000 0.249 68 I C 2.260 178.326 176.117 -0.085 0.000 1.122 68 I CA 0.379 61.668 61.300 -0.018 0.000 1.431 68 I CB -0.102 37.895 38.000 -0.005 0.000 1.087 68 I HN 0.153 nan 8.210 nan 0.000 0.424 69 L N 0.265 121.443 121.223 -0.076 0.000 2.017 69 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 69 L C 2.518 179.236 176.870 -0.254 0.000 1.073 69 L CA 1.941 56.683 54.840 -0.163 0.000 0.745 69 L CB -0.617 41.431 42.059 -0.019 0.000 0.894 69 L HN 0.050 nan 8.230 nan 0.000 0.432 70 S N -0.423 115.208 115.700 -0.115 0.000 2.356 70 S HA -0.232 4.237 4.470 -0.000 0.000 0.223 70 S C 1.971 176.491 174.600 -0.133 0.000 1.032 70 S CA 1.696 59.852 58.200 -0.074 0.000 1.005 70 S CB -0.343 62.847 63.200 -0.016 0.000 0.867 70 S HN 0.467 nan 8.310 nan 0.000 0.449 71 K N 1.093 121.414 120.400 -0.131 0.000 2.002 71 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 71 K C 1.768 178.255 176.600 -0.187 0.000 1.048 71 K CA 1.645 57.859 56.287 -0.122 0.000 0.930 71 K CB -0.164 32.296 32.500 -0.067 0.000 0.714 71 K HN 0.194 nan 8.250 nan 0.000 0.438 72 N N -0.649 117.874 118.700 -0.295 0.000 2.188 72 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 72 N C 1.478 176.716 175.510 -0.453 0.000 1.018 72 N CA 1.452 54.274 53.050 -0.380 0.000 0.858 72 N CB -0.107 38.007 38.487 -0.621 0.000 0.989 72 N HN 0.100 nan 8.380 nan 0.000 0.426 73 T N -1.666 112.565 114.554 -0.538 0.000 3.014 73 T HA 0.138 4.488 4.350 -0.000 0.000 0.263 73 T C 1.330 175.722 174.700 -0.515 0.000 1.078 73 T CA 1.077 62.924 62.100 -0.420 0.000 1.135 73 T CB -0.346 68.397 68.868 -0.208 0.000 0.895 73 T HN 0.445 nan 8.240 nan 0.000 0.480 74 G N 0.637 109.213 108.800 -0.373 0.000 2.205 74 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.261 74 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.261 74 G C 0.018 174.727 174.900 -0.317 0.000 0.980 74 G CA -0.071 44.816 45.100 -0.355 0.000 0.632 74 G HN 0.487 nan 8.290 nan 0.000 0.533 75 F N 2.046 121.952 119.950 -0.074 0.000 2.421 75 F HA 0.594 5.121 4.527 -0.000 0.000 0.358 75 F C 0.992 176.773 175.800 -0.032 0.000 1.115 75 F CA -0.783 57.191 58.000 -0.044 0.000 1.160 75 F CB 1.060 40.038 39.000 -0.035 0.000 1.123 75 F HN -0.046 nan 8.300 nan 0.000 0.508 76 K N 1.798 122.300 120.400 0.170 0.000 2.230 76 K HA 0.072 4.392 4.320 -0.000 0.000 0.253 76 K C 1.134 177.811 176.600 0.128 0.000 1.008 76 K CA -0.396 55.953 56.287 0.104 0.000 0.910 76 K CB 0.426 32.971 32.500 0.074 0.000 0.994 76 K HN 0.495 nan 8.250 nan 0.000 0.495 77 L N 2.662 123.952 121.223 0.111 0.000 2.043 77 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 77 L C 2.068 179.067 176.870 0.215 0.000 1.075 77 L CA 1.926 56.865 54.840 0.165 0.000 0.752 77 L CB -0.531 41.615 42.059 0.144 0.000 0.891 77 L HN 0.657 nan 8.230 nan 0.000 0.432 78 K N -0.483 119.995 120.400 0.129 0.000 2.032 78 K HA -0.230 4.089 4.320 -0.000 0.000 0.209 78 K C 1.898 178.570 176.600 0.120 0.000 1.048 78 K CA 2.009 58.359 56.287 0.106 0.000 0.927 78 K CB -0.146 32.385 32.500 0.052 0.000 0.712 78 K HN 0.505 nan 8.250 nan 0.000 0.441 79 E N 0.095 120.353 120.200 0.097 0.000 2.077 79 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 79 E C 2.029 178.610 176.600 -0.031 0.000 0.989 79 E CA 1.437 57.863 56.400 0.042 0.000 0.800 79 E CB -0.038 29.735 29.700 0.121 0.000 0.746 79 E HN 0.121 nan 8.360 nan 0.000 0.452 80 V N 0.614 120.549 119.914 0.036 0.000 2.332 80 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 80 V C 1.868 177.976 176.094 0.023 0.000 1.055 80 V CA 1.788 64.088 62.300 -0.000 0.000 1.038 80 V CB -0.631 31.199 31.823 0.012 0.000 0.651 80 V HN 0.277 nan 8.190 nan 0.000 0.450 81 Y N 0.384 120.703 120.300 0.032 0.000 2.373 81 Y HA -0.127 4.423 4.550 -0.000 0.000 0.293 81 Y C 2.529 178.435 175.900 0.010 0.000 1.129 81 Y CA 1.400 59.525 58.100 0.042 0.000 1.226 81 Y CB -0.094 38.382 38.460 0.027 0.000 1.000 81 Y HN 0.339 nan 8.280 nan 0.000 0.549 82 E N -0.146 120.108 120.200 0.091 0.000 2.106 82 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 82 E C 1.951 178.499 176.600 -0.087 0.000 0.984 82 E CA 1.072 57.473 56.400 0.002 0.000 0.806 82 E CB -0.134 29.549 29.700 -0.028 0.000 0.750 82 E HN 0.449 nan 8.360 nan 0.000 0.458 83 L N -0.608 120.504 121.223 -0.186 0.000 2.068 83 L HA -0.013 4.327 4.340 -0.000 0.000 0.204 83 L C 0.410 177.035 176.870 -0.408 0.000 1.076 83 L CA 0.646 55.226 54.840 -0.433 0.000 0.753 83 L CB 0.132 41.783 42.059 -0.679 0.000 0.910 83 L HN 0.006 nan 8.230 nan 0.000 0.439 84 F N -0.654 119.239 119.950 -0.095 0.000 2.434 84 F HA 0.315 4.842 4.527 -0.000 0.000 0.367 84 F C -1.689 174.038 175.800 -0.121 0.000 1.093 84 F CA -1.957 55.989 58.000 -0.088 0.000 1.085 84 F CB 0.721 39.638 39.000 -0.138 0.000 1.322 84 F HN -0.247 nan 8.300 nan 0.000 0.452 85 P HA -0.203 nan 4.420 nan 0.000 0.216 85 P C 1.333 178.723 177.300 0.150 0.000 1.150 85 P CA 1.635 64.802 63.100 0.112 0.000 0.843 85 P CB 0.131 31.864 31.700 0.055 0.000 0.787 86 S N -2.429 113.320 115.700 0.082 0.000 2.593 86 S HA 0.424 4.893 4.470 -0.000 0.000 0.217 86 S C 1.057 175.660 174.600 0.006 0.000 0.966 86 S CA 0.156 58.405 58.200 0.083 0.000 0.914 86 S CB -0.797 62.437 63.200 0.056 0.000 0.776 86 S HN 0.403 nan 8.310 nan 0.000 0.523 87 G N 2.200 110.838 108.800 -0.270 0.000 2.655 87 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.680 87 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.680 87 G C -2.454 172.202 174.900 -0.407 0.000 1.302 87 G CA -0.383 44.288 45.100 -0.717 0.000 0.872 87 G HN 0.106 nan 8.290 nan 0.000 0.540 88 P HA 0.030 nan 4.420 nan 0.000 0.221 88 P C 1.755 178.942 177.300 -0.188 0.000 1.150 88 P CA 2.138 65.056 63.100 -0.303 0.000 0.800 88 P CB -0.092 31.485 31.700 -0.205 0.000 0.787 89 G N 1.014 109.757 108.800 -0.094 0.000 2.572 89 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.214 89 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.214 89 G C 1.658 176.628 174.900 0.118 0.000 1.246 89 G CA 0.607 45.709 45.100 0.003 0.000 0.835 89 G HN 0.227 nan 8.290 nan 0.000 0.551 90 K N 0.410 120.889 120.400 0.131 0.000 2.147 90 K HA 0.022 4.342 4.320 -0.000 0.000 0.205 90 K C 2.247 178.878 176.600 0.052 0.000 1.049 90 K CA 1.544 57.953 56.287 0.203 0.000 0.936 90 K CB -0.420 32.167 32.500 0.145 0.000 0.722 90 K HN 0.288 nan 8.250 nan 0.000 0.446 91 G N 0.090 108.889 108.800 -0.002 0.000 2.655 91 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.217 91 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.217 91 G C 1.512 176.367 174.900 -0.075 0.000 1.279 91 G CA 0.507 45.617 45.100 0.018 0.000 0.870 91 G HN 0.345 nan 8.290 nan 0.000 0.560 92 A N -0.187 122.363 122.820 -0.450 0.000 1.902 92 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 92 A C 2.544 179.978 177.584 -0.249 0.000 1.181 92 A CA 1.978 53.568 52.037 -0.744 0.000 0.623 92 A CB -1.103 17.179 19.000 -1.196 0.000 0.818 92 A HN 0.427 nan 8.150 nan 0.000 0.443 93 C N -0.881 118.343 119.300 -0.126 0.000 2.429 93 C HA -0.051 4.408 4.460 -0.000 0.000 0.277 93 C C 2.746 177.808 174.990 0.120 0.000 1.262 93 C CA 1.426 60.450 59.018 0.011 0.000 1.733 93 C CB -0.938 26.845 27.740 0.072 0.000 2.010 93 C HN 0.789 nan 8.230 nan 0.000 0.483 94 K N 0.597 121.016 120.400 0.032 0.000 2.002 94 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 94 K C 1.959 178.655 176.600 0.161 0.000 1.048 94 K CA 1.792 57.904 56.287 -0.291 0.000 0.930 94 K CB -0.298 31.711 32.500 -0.818 0.000 0.714 94 K HN 0.389 nan 8.250 nan 0.000 0.438 95 M N 0.081 119.781 119.600 0.166 0.000 2.296 95 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 95 M C 2.113 178.737 176.300 0.540 0.000 1.064 95 M CA 1.395 56.904 55.300 0.349 0.000 1.109 95 M CB -0.068 32.680 32.600 0.246 0.000 1.396 95 M HN 0.344 nan 8.290 nan 0.000 0.430 96 A N -0.266 122.714 122.820 0.267 0.000 2.169 96 A HA 0.348 4.668 4.320 -0.000 0.000 0.212 96 A C 1.753 179.292 177.584 -0.076 0.000 1.153 96 A CA 0.925 53.005 52.037 0.073 0.000 0.756 96 A CB -0.565 18.415 19.000 -0.032 0.000 0.813 96 A HN 0.620 nan 8.150 nan 0.000 0.471 97 G N -1.245 107.655 108.800 0.166 0.000 2.141 97 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.242 97 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.242 97 G C 0.134 175.143 174.900 0.182 0.000 0.982 97 G CA 0.260 45.461 45.100 0.168 0.000 0.662 97 G HN 0.397 nan 8.290 nan 0.000 0.527 98 L N 0.389 121.606 121.223 -0.009 0.000 2.466 98 L HA 0.368 4.708 4.340 -0.000 0.000 0.257 98 L C -1.418 175.347 176.870 -0.174 0.000 1.189 98 L CA -1.820 52.815 54.840 -0.341 0.000 0.813 98 L CB 0.086 41.874 42.059 -0.452 0.000 1.118 98 L HN -0.072 nan 8.230 nan 0.000 0.471 99 P HA 0.050 nan 4.420 nan 0.000 0.269 99 P C -0.782 176.364 177.300 -0.258 0.000 1.215 99 P CA -0.383 62.597 63.100 -0.200 0.000 0.780 99 P CB 0.468 32.046 31.700 -0.203 0.000 0.898 100 K N 3.284 123.428 120.400 -0.427 0.000 2.489 100 K HA 0.102 4.422 4.320 -0.000 0.000 0.278 100 K C -2.039 174.285 176.600 -0.460 0.000 1.000 100 K CA -1.056 54.707 56.287 -0.872 0.000 1.012 100 K CB -0.602 31.311 32.500 -0.978 0.000 0.903 100 K HN 0.317 nan 8.250 nan 0.000 0.485 101 P HA -0.003 nan 4.420 nan 0.000 0.268 101 P C -0.906 176.293 177.300 -0.170 0.000 1.204 101 P CA -0.094 62.886 63.100 -0.201 0.000 0.768 101 P CB 0.986 32.608 31.700 -0.130 0.000 0.842 102 T N -0.648 113.837 114.554 -0.114 0.000 2.910 102 T HA 0.822 5.172 4.350 -0.000 0.000 0.287 102 T C 0.195 174.863 174.700 -0.054 0.000 1.050 102 T CA -0.107 61.942 62.100 -0.085 0.000 1.011 102 T CB 1.666 70.488 68.868 -0.077 0.000 1.195 102 T HN 0.722 nan 8.240 nan 0.000 0.540 103 G N -0.914 107.862 108.800 -0.040 0.000 2.466 103 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.316 103 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.316 103 G C -0.373 174.514 174.900 -0.021 0.000 1.270 103 G CA -0.499 44.585 45.100 -0.026 0.000 0.982 103 G HN 1.236 nan 8.290 nan 0.000 0.506 104 C N 1.178 120.470 119.300 -0.014 0.000 2.400 104 C HA 0.551 5.011 4.460 -0.000 0.000 0.457 104 C C 1.445 176.431 174.990 -0.006 0.000 1.020 104 C CA 0.205 59.218 59.018 -0.009 0.000 1.258 104 C CB -1.718 26.019 27.740 -0.005 0.000 1.532 104 C HN 0.824 nan 8.230 nan 0.000 0.537 105 V N 0.000 119.909 119.914 -0.008 0.000 2.409 105 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 105 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 105 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556