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 2vlr_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.295 176.300 -0.008 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 0 M CB 0.000 32.606 32.600 0.011 0.000 1.302 1 I N 4.045 124.601 120.570 -0.023 0.000 2.420 1 I HA 0.450 4.620 4.170 0.001 0.000 0.282 1 I C -0.484 175.647 176.117 0.024 0.000 1.019 1 I CA 0.196 61.483 61.300 -0.021 0.000 1.130 1 I CB 1.388 39.345 38.000 -0.071 0.000 1.262 1 I HN 0.632 nan 8.210 nan 0.000 0.454 2 Q N 6.227 126.078 119.800 0.085 0.000 2.205 2 Q HA 0.719 5.060 4.340 0.001 0.000 0.249 2 Q C -0.710 175.395 176.000 0.175 0.000 0.948 2 Q CA -0.970 54.940 55.803 0.177 0.000 0.895 2 Q CB 2.082 30.920 28.738 0.167 0.000 1.249 2 Q HN 0.433 nan 8.270 nan 0.000 0.458 3 R N 0.310 120.963 120.500 0.256 0.000 2.522 3 R HA 0.262 4.603 4.340 0.001 0.000 0.283 3 R C -0.998 175.411 176.300 0.182 0.000 1.074 3 R CA -0.425 55.791 56.100 0.194 0.000 0.925 3 R CB 1.914 32.324 30.300 0.183 0.000 1.205 3 R HN 0.729 nan 8.270 nan 0.000 0.436 4 T N 0.594 115.215 114.554 0.112 0.000 2.918 4 T HA 0.281 4.632 4.350 0.001 0.000 0.302 4 T C -1.941 172.763 174.700 0.007 0.000 1.045 4 T CA -1.394 60.724 62.100 0.029 0.000 1.114 4 T CB 0.705 69.596 68.868 0.038 0.000 0.965 4 T HN 0.269 nan 8.240 nan 0.000 0.540 5 P HA 0.199 nan 4.420 nan 0.000 0.271 5 P C -0.418 176.889 177.300 0.011 0.000 1.216 5 P CA -0.441 62.655 63.100 -0.006 0.000 0.771 5 P CB 0.611 32.162 31.700 -0.248 0.000 0.864 6 K N 2.866 123.298 120.400 0.052 0.000 2.350 6 K HA 0.361 4.682 4.320 0.001 0.000 0.279 6 K C 0.081 176.691 176.600 0.017 0.000 1.027 6 K CA -0.232 56.074 56.287 0.033 0.000 0.969 6 K CB 0.253 32.774 32.500 0.036 0.000 0.954 6 K HN 0.451 nan 8.250 nan 0.000 0.474 7 I N 2.751 123.340 120.570 0.033 0.000 2.466 7 I HA 0.205 4.376 4.170 0.001 0.000 0.289 7 I C -0.619 175.566 176.117 0.114 0.000 1.026 7 I CA -0.608 60.722 61.300 0.051 0.000 1.078 7 I CB 1.857 39.868 38.000 0.019 0.000 1.249 7 I HN 0.408 nan 8.210 nan 0.000 0.429 8 Q N 5.368 125.284 119.800 0.195 0.000 2.305 8 Q HA 0.671 5.011 4.340 0.001 0.000 0.271 8 Q C -1.454 174.780 176.000 0.391 0.000 1.046 8 Q CA -0.895 55.078 55.803 0.285 0.000 0.798 8 Q CB 3.582 32.508 28.738 0.314 0.000 1.286 8 Q HN 0.402 nan 8.270 nan 0.000 0.435 9 V N 3.216 123.353 119.914 0.372 0.000 2.495 9 V HA 0.673 4.793 4.120 0.001 0.000 0.298 9 V C -1.007 175.363 176.094 0.459 0.000 1.031 9 V CA -0.675 61.799 62.300 0.288 0.000 0.871 9 V CB 0.458 32.400 31.823 0.199 0.000 0.988 9 V HN 0.785 nan 8.190 nan 0.000 0.432 10 Y N 1.440 121.768 120.300 0.047 0.000 2.818 10 Y HA 0.788 5.339 4.550 0.002 0.000 0.341 10 Y C -0.425 175.399 175.900 -0.127 0.000 1.283 10 Y CA -1.260 56.899 58.100 0.099 0.000 1.075 10 Y CB 0.972 39.517 38.460 0.143 0.000 1.370 10 Y HN 0.579 nan 8.280 nan 0.000 0.448 11 S N 0.403 116.160 115.700 0.095 0.000 2.578 11 S HA 0.490 4.960 4.470 0.001 0.000 0.301 11 S C 0.608 175.281 174.600 0.122 0.000 1.091 11 S CA -0.589 57.612 58.200 0.002 0.000 1.032 11 S CB 2.393 65.692 63.200 0.164 0.000 1.064 11 S HN 1.039 nan 8.310 nan 0.000 0.508 12 R N 0.684 121.199 120.500 0.024 0.000 2.073 12 R HA -0.059 4.281 4.340 0.001 0.000 0.234 12 R C 0.126 176.275 176.300 -0.252 0.000 1.134 12 R CA 1.307 57.318 56.100 -0.148 0.000 0.952 12 R CB -0.209 29.909 30.300 -0.302 0.000 0.850 12 R HN 0.791 nan 8.270 nan 0.000 0.433 13 H N -0.549 118.601 119.070 0.135 0.000 2.710 13 H HA 0.340 4.896 4.556 0.001 0.000 0.361 13 H C -2.302 173.114 175.328 0.147 0.000 1.175 13 H CA -2.704 53.413 56.048 0.114 0.000 1.206 13 H CB 1.086 30.903 29.762 0.093 0.000 1.750 13 H HN 0.039 nan 8.280 nan 0.000 0.553 14 P HA -0.031 nan 4.420 nan 0.000 0.261 14 P C -0.540 176.891 177.300 0.217 0.000 1.173 14 P CA 0.159 63.384 63.100 0.209 0.000 0.760 14 P CB 0.241 32.028 31.700 0.146 0.000 0.783 15 A N 3.123 126.098 122.820 0.258 0.000 2.492 15 A HA 0.200 4.520 4.320 0.001 0.000 0.254 15 A C 0.368 178.041 177.584 0.148 0.000 1.091 15 A CA 0.202 52.394 52.037 0.259 0.000 0.768 15 A CB -0.435 18.827 19.000 0.436 0.000 1.028 15 A HN 0.602 nan 8.150 nan 0.000 0.498 16 E N 2.723 122.978 120.200 0.091 0.000 2.272 16 E HA 0.257 4.608 4.350 0.001 0.000 0.269 16 E C -1.054 175.557 176.600 0.019 0.000 0.877 16 E CA -0.874 55.556 56.400 0.049 0.000 0.755 16 E CB 0.930 30.648 29.700 0.029 0.000 1.192 16 E HN 0.643 nan 8.360 nan 0.000 0.422 17 N N 2.271 120.985 118.700 0.023 0.000 2.416 17 N HA 0.217 4.958 4.740 0.001 0.000 0.265 17 N C 0.450 175.955 175.510 -0.008 0.000 1.195 17 N CA 1.295 54.354 53.050 0.014 0.000 0.943 17 N CB 1.153 39.657 38.487 0.028 0.000 1.115 17 N HN 0.850 nan 8.380 nan 0.000 0.481 18 G N 1.717 110.499 108.800 -0.030 0.000 2.176 18 G HA2 -0.261 3.700 3.960 0.001 0.000 0.232 18 G HA3 -0.261 3.700 3.960 0.001 0.000 0.232 18 G C 0.221 175.090 174.900 -0.052 0.000 0.986 18 G CA -0.046 45.032 45.100 -0.036 0.000 0.643 18 G HN 0.575 nan 8.290 nan 0.000 0.522 19 K N 1.216 121.576 120.400 -0.067 0.000 2.265 19 K HA 0.622 4.943 4.320 0.001 0.000 0.267 19 K C 0.760 177.293 176.600 -0.111 0.000 0.994 19 K CA -0.200 56.047 56.287 -0.068 0.000 0.860 19 K CB 0.984 33.458 32.500 -0.044 0.000 1.099 19 K HN 0.086 nan 8.250 nan 0.000 0.448 20 S N 2.995 118.637 115.700 -0.097 0.000 2.550 20 S HA 0.011 4.482 4.470 0.001 0.000 0.285 20 S C -0.231 174.332 174.600 -0.061 0.000 1.326 20 S CA 0.213 58.345 58.200 -0.113 0.000 1.037 20 S CB 0.121 63.281 63.200 -0.066 0.000 0.838 20 S HN 0.833 nan 8.310 nan 0.000 0.519 21 N N 0.243 118.905 118.700 -0.064 0.000 3.395 21 N HA 0.405 5.146 4.740 0.001 0.000 0.293 21 N C -2.241 173.401 175.510 0.220 0.000 1.489 21 N CA -0.475 52.670 53.050 0.159 0.000 0.871 21 N CB 0.305 38.805 38.487 0.022 0.000 1.649 21 N HN 0.412 nan 8.380 nan 0.000 0.501 22 F N 0.746 120.843 119.950 0.245 0.000 2.556 22 F HA 0.548 5.074 4.527 -0.001 0.000 0.314 22 F C -0.159 175.602 175.800 -0.066 0.000 1.106 22 F CA -0.652 57.448 58.000 0.166 0.000 0.911 22 F CB 1.560 40.587 39.000 0.044 0.000 1.190 22 F HN 0.270 nan 8.300 nan 0.000 0.448 23 L N 4.585 125.606 121.223 -0.338 0.000 2.275 23 L HA 0.538 4.879 4.340 0.001 0.000 0.288 23 L C -0.868 175.753 176.870 -0.415 0.000 1.046 23 L CA -0.098 54.252 54.840 -0.815 0.000 0.805 23 L CB 0.361 41.506 42.059 -1.523 0.000 1.193 23 L HN 0.478 nan 8.230 nan 0.000 0.426 24 N N 3.464 121.858 118.700 -0.511 0.000 2.319 24 N HA 0.411 5.152 4.740 0.001 0.000 0.305 24 N C -1.466 173.816 175.510 -0.379 0.000 1.103 24 N CA -0.410 52.377 53.050 -0.440 0.000 0.815 24 N CB 1.909 39.932 38.487 -0.773 0.000 1.288 24 N HN 0.563 nan 8.380 nan 0.000 0.493 25 c N 2.841 121.398 118.600 -0.072 0.000 2.316 25 c HA 0.392 4.962 4.570 0.001 0.000 0.324 25 c C -0.896 173.372 174.090 0.297 0.000 1.226 25 c CA -0.762 55.615 56.329 0.079 0.000 1.450 25 c CB -1.268 41.263 42.510 0.034 0.000 2.123 25 c HN 0.658 nan 8.230 nan 0.000 0.454 26 Y N 6.614 127.064 120.300 0.250 0.000 2.383 26 Y HA 0.516 5.066 4.550 0.000 0.000 0.344 26 Y C 0.135 176.187 175.900 0.254 0.000 0.986 26 Y CA -0.367 57.916 58.100 0.305 0.000 1.175 26 Y CB 1.015 39.700 38.460 0.375 0.000 1.152 26 Y HN 0.660 nan 8.280 nan 0.000 0.511 27 V N 3.734 123.654 119.914 0.010 0.000 2.459 27 V HA 0.942 5.062 4.120 0.001 0.000 0.295 27 V C -0.544 175.546 176.094 -0.007 0.000 1.029 27 V CA -0.243 62.039 62.300 -0.030 0.000 0.874 27 V CB 1.008 32.822 31.823 -0.015 0.000 0.985 27 V HN 0.830 nan 8.190 nan 0.000 0.438 28 S N 1.877 117.606 115.700 0.048 0.000 2.596 28 S HA 0.825 5.296 4.470 0.001 0.000 0.270 28 S C 0.506 175.208 174.600 0.171 0.000 1.155 28 S CA 0.045 58.278 58.200 0.054 0.000 0.827 28 S CB 1.203 64.228 63.200 -0.293 0.000 1.130 28 S HN 2.680 nan 8.310 nan 0.000 0.467 29 G N 0.475 109.311 108.800 0.060 0.000 2.147 29 G HA2 -0.171 3.790 3.960 0.001 0.000 0.244 29 G HA3 -0.171 3.790 3.960 0.001 0.000 0.244 29 G C -0.244 174.727 174.900 0.118 0.000 1.005 29 G CA 0.516 45.653 45.100 0.061 0.000 0.713 29 G HN 1.693 nan 8.290 nan 0.000 0.515 30 F N -1.025 118.988 119.950 0.105 0.000 2.450 30 F HA 0.921 5.448 4.527 -0.000 0.000 0.328 30 F C 0.121 176.129 175.800 0.345 0.000 1.068 30 F CA -1.767 56.278 58.000 0.075 0.000 1.007 30 F CB 1.472 40.345 39.000 -0.211 0.000 1.251 30 F HN 0.180 nan 8.300 nan 0.000 0.492 31 H N 1.087 120.448 119.070 0.485 0.000 3.155 31 H HA 0.265 4.822 4.556 0.002 0.000 0.328 31 H C -2.956 172.646 175.328 0.456 0.000 1.059 31 H CA -1.316 55.025 56.048 0.489 0.000 1.378 31 H CB 2.787 32.709 29.762 0.267 0.000 1.998 31 H HN 0.475 nan 8.280 nan 0.000 0.480 32 P HA -0.006 nan 4.420 nan 0.000 0.280 32 P C 0.721 178.073 177.300 0.086 0.000 1.278 32 P CA 0.069 63.203 63.100 0.058 0.000 0.787 32 P CB 0.804 32.512 31.700 0.014 0.000 1.163 33 S N -2.748 112.761 115.700 -0.319 0.000 2.458 33 S HA -0.003 4.468 4.470 0.001 0.000 0.223 33 S C 0.500 175.060 174.600 -0.066 0.000 1.019 33 S CA 0.106 58.011 58.200 -0.492 0.000 0.937 33 S CB -0.869 61.546 63.200 -1.310 0.000 0.788 33 S HN 0.297 nan 8.310 nan 0.000 0.511 34 D N 1.854 122.202 120.400 -0.088 0.000 2.520 34 D HA 0.315 4.955 4.640 0.001 0.000 0.243 34 D C -0.532 175.750 176.300 -0.030 0.000 1.160 34 D CA 0.853 54.811 54.000 -0.071 0.000 0.877 34 D CB 0.208 40.943 40.800 -0.108 0.000 1.150 34 D HN 0.441 nan 8.370 nan 0.000 0.494 35 I N 1.426 121.963 120.570 -0.056 0.000 2.787 35 I HA 0.143 4.314 4.170 0.001 0.000 0.294 35 I C -1.133 174.912 176.117 -0.119 0.000 1.365 35 I CA -0.676 60.556 61.300 -0.113 0.000 1.029 35 I CB 1.674 39.454 38.000 -0.367 0.000 1.313 35 I HN 0.120 nan 8.210 nan 0.000 0.431 36 E N 6.215 126.333 120.200 -0.137 0.000 2.151 36 E HA 0.554 4.905 4.350 0.001 0.000 0.275 36 E C -1.428 175.029 176.600 -0.239 0.000 0.936 36 E CA -0.717 55.599 56.400 -0.140 0.000 0.777 36 E CB 2.624 32.266 29.700 -0.096 0.000 1.108 36 E HN 0.255 nan 8.360 nan 0.000 0.401 37 V N 3.400 123.105 119.914 -0.349 0.000 2.525 37 V HA 0.292 4.412 4.120 0.001 0.000 0.299 37 V C -0.677 175.196 176.094 -0.368 0.000 1.034 37 V CA -0.921 61.059 62.300 -0.533 0.000 0.863 37 V CB 1.896 32.995 31.823 -1.206 0.000 0.999 37 V HN 0.644 nan 8.190 nan 0.000 0.423 38 D N 3.687 123.956 120.400 -0.218 0.000 2.350 38 D HA 0.657 5.297 4.640 0.001 0.000 0.245 38 D C -0.632 175.612 176.300 -0.092 0.000 1.036 38 D CA -0.272 53.660 54.000 -0.113 0.000 0.848 38 D CB 2.717 43.479 40.800 -0.064 0.000 1.307 38 D HN 0.326 nan 8.370 nan 0.000 0.469 39 L N 1.714 122.908 121.223 -0.048 0.000 2.322 39 L HA 0.532 4.873 4.340 0.001 0.000 0.279 39 L C -0.365 176.510 176.870 0.008 0.000 1.036 39 L CA -0.769 54.056 54.840 -0.026 0.000 0.807 39 L CB 1.149 43.185 42.059 -0.038 0.000 1.226 39 L HN 0.107 nan 8.230 nan 0.000 0.433 40 L N 2.977 124.223 121.223 0.038 0.000 2.362 40 L HA 0.568 4.908 4.340 0.001 0.000 0.271 40 L C -0.453 176.453 176.870 0.060 0.000 1.002 40 L CA -0.682 54.180 54.840 0.037 0.000 0.818 40 L CB 2.023 44.090 42.059 0.014 0.000 1.298 40 L HN 0.498 nan 8.230 nan 0.000 0.420 41 K N 3.069 123.467 120.400 -0.002 0.000 2.425 41 K HA 0.289 4.610 4.320 0.001 0.000 0.259 41 K C -0.256 176.246 176.600 -0.163 0.000 0.978 41 K CA -0.438 55.751 56.287 -0.162 0.000 0.883 41 K CB 0.622 33.085 32.500 -0.062 0.000 1.110 41 K HN 0.687 nan 8.250 nan 0.000 0.436 42 N N 3.154 121.721 118.700 -0.221 0.000 2.708 42 N HA -0.230 4.511 4.740 0.001 0.000 0.249 42 N C 0.488 175.960 175.510 -0.063 0.000 1.097 42 N CA 1.523 54.498 53.050 -0.124 0.000 0.710 42 N CB -1.080 37.343 38.487 -0.106 0.000 1.032 42 N HN 1.098 nan 8.380 nan 0.000 0.551 43 G N -0.960 107.811 108.800 -0.048 0.000 2.176 43 G HA2 -0.271 3.689 3.960 0.001 0.000 0.232 43 G HA3 -0.271 3.689 3.960 0.001 0.000 0.232 43 G C -0.261 174.628 174.900 -0.019 0.000 0.986 43 G CA 0.337 45.423 45.100 -0.024 0.000 0.643 43 G HN 0.493 nan 8.290 nan 0.000 0.522 44 E N 0.314 120.501 120.200 -0.022 0.000 2.171 44 E HA 0.457 4.807 4.350 0.001 0.000 0.271 44 E C 0.525 177.123 176.600 -0.004 0.000 0.916 44 E CA -0.973 55.420 56.400 -0.013 0.000 0.774 44 E CB 1.222 30.914 29.700 -0.013 0.000 1.128 44 E HN 0.320 nan 8.360 nan 0.000 0.403 45 R N 3.592 124.090 120.500 -0.003 0.000 2.481 45 R HA -0.080 4.261 4.340 0.001 0.000 0.291 45 R C -0.464 175.842 176.300 0.010 0.000 0.934 45 R CA 0.411 56.512 56.100 0.001 0.000 1.116 45 R CB 0.059 30.357 30.300 -0.002 0.000 0.895 45 R HN 0.485 nan 8.270 nan 0.000 0.410 46 I N 4.637 125.217 120.570 0.018 0.000 2.395 46 I HA 0.035 4.206 4.170 0.001 0.000 0.289 46 I C 0.825 176.949 176.117 0.012 0.000 1.023 46 I CA 0.283 61.597 61.300 0.024 0.000 1.350 46 I CB 1.457 39.479 38.000 0.036 0.000 1.409 46 I HN 0.677 nan 8.210 nan 0.000 0.507 47 E N 5.200 125.406 120.200 0.009 0.000 2.496 47 E HA 0.122 4.473 4.350 0.001 0.000 0.200 47 E C 0.062 176.659 176.600 -0.005 0.000 1.016 47 E CA 0.074 56.477 56.400 0.004 0.000 0.962 47 E CB 0.429 30.132 29.700 0.004 0.000 1.071 47 E HN 0.309 nan 8.360 nan 0.000 0.457 48 K N 1.584 121.976 120.400 -0.012 0.000 2.954 48 K HA 0.229 4.550 4.320 0.001 0.000 0.171 48 K C -1.300 175.266 176.600 -0.057 0.000 1.079 48 K CA -0.181 56.088 56.287 -0.031 0.000 0.908 48 K CB 0.962 33.445 32.500 -0.029 0.000 1.142 48 K HN -0.069 nan 8.250 nan 0.000 0.613 49 V N 2.049 121.931 119.914 -0.052 0.000 2.513 49 V HA 0.397 4.518 4.120 0.001 0.000 0.299 49 V C -0.034 175.969 176.094 -0.152 0.000 1.035 49 V CA -0.708 61.549 62.300 -0.072 0.000 0.889 49 V CB 1.811 33.657 31.823 0.038 0.000 0.988 49 V HN 0.403 nan 8.190 nan 0.000 0.440 50 E N 3.634 123.604 120.200 -0.383 0.000 2.320 50 E HA 0.599 4.950 4.350 0.001 0.000 0.264 50 E C -1.251 175.009 176.600 -0.567 0.000 0.923 50 E CA -0.771 55.305 56.400 -0.539 0.000 0.796 50 E CB 2.861 32.138 29.700 -0.706 0.000 1.262 50 E HN 0.930 nan 8.360 nan 0.000 0.428 51 H N -1.670 117.154 119.070 -0.409 0.000 2.946 51 H HA 0.460 5.018 4.556 0.005 0.000 0.365 51 H C -0.625 174.666 175.328 -0.062 0.000 1.197 51 H CA -0.911 54.918 56.048 -0.365 0.000 1.131 51 H CB 1.542 30.700 29.762 -1.008 0.000 1.849 51 H HN 0.531 nan 8.280 nan 0.000 0.555 52 S N 0.979 116.808 115.700 0.214 0.000 2.645 52 S HA 0.102 4.572 4.470 0.001 0.000 0.266 52 S C -0.212 174.509 174.600 0.203 0.000 1.258 52 S CA -0.778 57.536 58.200 0.190 0.000 0.990 52 S CB 0.707 64.031 63.200 0.206 0.000 0.967 52 S HN 0.606 nan 8.310 nan 0.000 0.556 53 D N 0.740 121.210 120.400 0.118 0.000 2.382 53 D HA 0.203 4.844 4.640 0.001 0.000 0.245 53 D C -0.020 176.316 176.300 0.060 0.000 1.120 53 D CA -0.305 53.750 54.000 0.092 0.000 0.890 53 D CB 0.489 41.316 40.800 0.046 0.000 1.201 53 D HN 0.480 nan 8.370 nan 0.000 0.433 54 L N 1.937 123.194 121.223 0.056 0.000 2.534 54 L HA 0.111 4.452 4.340 0.001 0.000 0.271 54 L C 0.174 177.033 176.870 -0.018 0.000 1.178 54 L CA 0.971 55.829 54.840 0.030 0.000 0.907 54 L CB 0.194 42.286 42.059 0.054 0.000 1.164 54 L HN 0.266 nan 8.230 nan 0.000 0.482 55 S N 4.041 119.624 115.700 -0.194 0.000 2.651 55 S HA 0.864 5.334 4.470 0.001 0.000 0.279 55 S C -1.078 173.281 174.600 -0.403 0.000 1.148 55 S CA -0.598 57.373 58.200 -0.381 0.000 0.837 55 S CB 0.951 63.809 63.200 -0.570 0.000 1.138 55 S HN 0.483 nan 8.310 nan 0.000 0.478 56 F N -0.411 119.378 119.950 -0.269 0.000 2.626 56 F HA 0.834 5.362 4.527 0.001 0.000 0.311 56 F C -0.148 175.681 175.800 0.047 0.000 1.088 56 F CA -0.927 56.973 58.000 -0.166 0.000 0.949 56 F CB 0.972 39.788 39.000 -0.305 0.000 1.322 56 F HN 0.390 nan 8.300 nan 0.000 0.461 57 S N 1.267 117.131 115.700 0.272 0.000 2.669 57 S HA 0.179 4.650 4.470 0.001 0.000 0.270 57 S C 1.201 175.779 174.600 -0.036 0.000 1.225 57 S CA -0.732 57.541 58.200 0.122 0.000 0.991 57 S CB 1.244 64.497 63.200 0.088 0.000 0.987 57 S HN 0.812 nan 8.310 nan 0.000 0.552 58 K N 1.691 122.014 120.400 -0.128 0.000 2.127 58 K HA -0.217 4.104 4.320 0.001 0.000 0.208 58 K C 0.860 177.198 176.600 -0.436 0.000 1.047 58 K CA 2.253 58.382 56.287 -0.264 0.000 0.927 58 K CB -0.652 31.745 32.500 -0.171 0.000 0.716 58 K HN 0.766 nan 8.250 nan 0.000 0.450 59 D N -2.242 117.996 120.400 -0.270 0.000 2.328 59 D HA -0.113 4.528 4.640 0.001 0.000 0.226 59 D C 0.271 176.480 176.300 -0.153 0.000 1.066 59 D CA 0.216 54.078 54.000 -0.230 0.000 0.861 59 D CB -0.467 40.293 40.800 -0.066 0.000 0.912 59 D HN 0.513 nan 8.370 nan 0.000 0.521 60 W N -0.130 121.137 121.300 -0.056 0.000 0.883 60 W HA -0.293 4.367 4.660 0.000 0.000 0.225 60 W C 0.646 176.920 176.519 -0.409 0.000 0.945 60 W CA 0.514 57.702 57.345 -0.262 0.000 0.357 60 W CB -2.212 27.054 29.460 -0.322 0.000 1.943 60 W HN 0.165 nan 8.180 nan 0.000 1.179 61 S N 1.381 117.045 115.700 -0.060 0.000 2.573 61 S HA 0.462 4.933 4.470 0.001 0.000 0.277 61 S C -0.222 174.182 174.600 -0.327 0.000 1.346 61 S CA -0.362 57.747 58.200 -0.151 0.000 1.034 61 S CB 0.636 63.826 63.200 -0.017 0.000 0.879 61 S HN 0.073 nan 8.310 nan 0.000 0.528 62 F N 1.339 121.072 119.950 -0.361 0.000 2.370 62 F HA 0.579 5.107 4.527 0.001 0.000 0.324 62 F C 0.232 175.693 175.800 -0.565 0.000 1.116 62 F CA -0.633 57.019 58.000 -0.581 0.000 1.123 62 F CB 0.773 39.217 39.000 -0.926 0.000 1.238 62 F HN 0.761 nan 8.300 nan 0.000 0.536 63 Y N -0.357 119.920 120.300 -0.039 0.000 2.544 63 Y HA 0.841 5.392 4.550 0.001 0.000 0.342 63 Y C -2.104 173.960 175.900 0.274 0.000 1.062 63 Y CA -1.925 56.231 58.100 0.094 0.000 1.023 63 Y CB 1.138 39.657 38.460 0.097 0.000 1.308 63 Y HN 0.490 nan 8.280 nan 0.000 0.457 64 L N 3.610 125.154 121.223 0.535 0.000 2.466 64 L HA 0.559 4.899 4.340 0.001 0.000 0.258 64 L C -1.754 175.460 176.870 0.575 0.000 0.973 64 L CA -1.055 54.067 54.840 0.469 0.000 0.826 64 L CB 2.667 44.955 42.059 0.382 0.000 1.372 64 L HN 0.745 nan 8.230 nan 0.000 0.409 65 L N 2.079 123.588 121.223 0.477 0.000 2.345 65 L HA 0.537 4.877 4.340 0.001 0.000 0.274 65 L C -1.386 175.730 176.870 0.410 0.000 0.999 65 L CA 0.019 55.152 54.840 0.488 0.000 0.849 65 L CB 0.727 42.999 42.059 0.355 0.000 1.220 65 L HN 0.258 nan 8.230 nan 0.000 0.422 66 Y N 5.442 125.923 120.300 0.301 0.000 2.308 66 Y HA 0.566 5.119 4.550 0.004 0.000 0.329 66 Y C -0.384 175.645 175.900 0.215 0.000 1.111 66 Y CA -0.086 58.145 58.100 0.218 0.000 1.179 66 Y CB 1.001 39.520 38.460 0.099 0.000 1.201 66 Y HN 0.597 nan 8.280 nan 0.000 0.483 67 Y N -0.829 119.551 120.300 0.134 0.000 2.581 67 Y HA 0.773 5.322 4.550 -0.001 0.000 0.337 67 Y C -0.937 175.015 175.900 0.086 0.000 1.108 67 Y CA -1.122 57.018 58.100 0.067 0.000 1.033 67 Y CB 1.987 40.486 38.460 0.065 0.000 1.318 67 Y HN 0.520 nan 8.280 nan 0.000 0.459 68 T N 1.150 115.792 114.554 0.148 0.000 2.932 68 T HA 0.254 4.604 4.350 0.001 0.000 0.318 68 T C -1.717 172.938 174.700 -0.074 0.000 1.265 68 T CA -0.648 61.462 62.100 0.016 0.000 1.036 68 T CB 1.799 70.622 68.868 -0.075 0.000 1.209 68 T HN 0.855 nan 8.240 nan 0.000 0.484 69 E N 2.179 122.201 120.200 -0.297 0.000 2.338 69 E HA 0.535 4.886 4.350 0.001 0.000 0.272 69 E C -0.908 175.592 176.600 -0.166 0.000 1.029 69 E CA -0.358 55.658 56.400 -0.641 0.000 0.872 69 E CB 0.435 29.738 29.700 -0.662 0.000 1.015 69 E HN 0.423 nan 8.360 nan 0.000 0.417 70 F N 0.258 119.971 119.950 -0.395 0.000 2.686 70 F HA 0.481 5.008 4.527 0.000 0.000 0.311 70 F C -1.466 174.230 175.800 -0.173 0.000 1.128 70 F CA -1.167 56.684 58.000 -0.248 0.000 0.946 70 F CB 1.333 40.139 39.000 -0.322 0.000 1.336 70 F HN 0.096 nan 8.300 nan 0.000 0.457 71 T N 3.686 117.984 114.554 -0.427 0.000 2.842 71 T HA 0.496 4.847 4.350 0.001 0.000 0.308 71 T C -2.828 171.618 174.700 -0.423 0.000 1.041 71 T CA -1.130 60.690 62.100 -0.467 0.000 0.964 71 T CB 1.058 69.816 68.868 -0.183 0.000 0.972 71 T HN 0.371 nan 8.240 nan 0.000 0.460 72 P HA 0.263 nan 4.420 nan 0.000 0.268 72 P C 0.088 177.416 177.300 0.047 0.000 1.205 72 P CA -0.151 62.886 63.100 -0.104 0.000 0.771 72 P CB 0.518 32.221 31.700 0.004 0.000 0.858 73 T N -2.003 112.650 114.554 0.166 0.000 2.773 73 T HA 0.308 4.659 4.350 0.001 0.000 0.278 73 T C 0.838 175.617 174.700 0.133 0.000 1.011 73 T CA -0.621 61.548 62.100 0.116 0.000 1.014 73 T CB 1.465 70.390 68.868 0.094 0.000 1.293 73 T HN 0.358 nan 8.240 nan 0.000 0.554 74 E N -0.244 120.007 120.200 0.085 0.000 2.122 74 E HA -0.014 4.337 4.350 0.001 0.000 0.190 74 E C 1.386 178.025 176.600 0.064 0.000 0.977 74 E CA 0.520 56.960 56.400 0.066 0.000 0.820 74 E CB 0.126 29.851 29.700 0.040 0.000 0.770 74 E HN 0.373 nan 8.360 nan 0.000 0.462 75 K N 0.795 121.231 120.400 0.060 0.000 2.361 75 K HA 0.068 4.389 4.320 0.001 0.000 0.194 75 K C -0.208 176.416 176.600 0.040 0.000 1.032 75 K CA 0.078 56.390 56.287 0.041 0.000 1.048 75 K CB 0.340 32.855 32.500 0.024 0.000 0.842 75 K HN 0.072 nan 8.250 nan 0.000 0.526 76 D N 2.628 123.073 120.400 0.075 0.000 2.348 76 D HA -0.016 4.625 4.640 0.001 0.000 0.253 76 D C 0.122 176.439 176.300 0.027 0.000 1.161 76 D CA 0.291 54.300 54.000 0.015 0.000 0.876 76 D CB 0.938 41.779 40.800 0.069 0.000 1.160 76 D HN 0.131 nan 8.370 nan 0.000 0.459 77 E N 3.165 123.293 120.200 -0.120 0.000 2.175 77 E HA 0.253 4.603 4.350 0.001 0.000 0.278 77 E C -1.326 175.171 176.600 -0.172 0.000 0.969 77 E CA -0.565 55.820 56.400 -0.026 0.000 0.796 77 E CB 0.763 30.458 29.700 -0.008 0.000 1.104 77 E HN 0.288 nan 8.360 nan 0.000 0.395 78 Y N 1.531 121.984 120.300 0.255 0.000 2.499 78 Y HA 0.707 5.258 4.550 0.001 0.000 0.347 78 Y C 0.138 176.138 175.900 0.168 0.000 0.987 78 Y CA -0.492 57.719 58.100 0.186 0.000 1.044 78 Y CB 2.484 41.037 38.460 0.155 0.000 1.245 78 Y HN 0.756 nan 8.280 nan 0.000 0.461 79 A N 0.578 123.539 122.820 0.236 0.000 2.583 79 A HA 0.738 5.058 4.320 0.001 0.000 0.289 79 A C -1.856 175.769 177.584 0.068 0.000 1.151 79 A CA -0.732 51.390 52.037 0.142 0.000 0.695 79 A CB 1.251 20.307 19.000 0.093 0.000 1.290 79 A HN 0.806 nan 8.150 nan 0.000 0.419 80 c N 0.559 119.185 118.600 0.042 0.000 2.408 80 c HA 0.823 5.394 4.570 0.001 0.000 0.321 80 c C -0.183 173.890 174.090 -0.029 0.000 1.245 80 c CA -0.463 55.859 56.329 -0.012 0.000 1.523 80 c CB 0.569 43.071 42.510 -0.015 0.000 2.178 80 c HN 0.827 nan 8.230 nan 0.000 0.488 81 R N 4.539 125.001 120.500 -0.063 0.000 2.437 81 R HA 0.789 5.129 4.340 0.001 0.000 0.310 81 R C -1.736 174.496 176.300 -0.112 0.000 0.955 81 R CA -0.284 55.776 56.100 -0.066 0.000 0.851 81 R CB 1.534 31.804 30.300 -0.050 0.000 1.161 81 R HN 0.648 nan 8.270 nan 0.000 0.446 82 V N 3.994 123.847 119.914 -0.103 0.000 2.709 82 V HA 0.459 4.579 4.120 0.001 0.000 0.308 82 V C -0.537 175.500 176.094 -0.094 0.000 1.062 82 V CA -0.929 61.289 62.300 -0.135 0.000 0.901 82 V CB 2.025 33.754 31.823 -0.156 0.000 1.003 82 V HN 0.848 nan 8.190 nan 0.000 0.425 83 N N 1.444 120.086 118.700 -0.096 0.000 2.262 83 N HA 0.591 5.331 4.740 0.001 0.000 0.295 83 N C -1.673 173.833 175.510 -0.007 0.000 1.161 83 N CA -0.566 52.456 53.050 -0.047 0.000 0.767 83 N CB 1.979 40.438 38.487 -0.047 0.000 1.499 83 N HN 0.925 nan 8.380 nan 0.000 0.476 84 H N 1.289 120.295 119.070 -0.107 0.000 2.990 84 H HA 0.123 4.679 4.556 0.001 0.000 0.336 84 H C -0.242 175.059 175.328 -0.045 0.000 1.306 84 H CA -0.488 55.501 56.048 -0.099 0.000 1.118 84 H CB 1.842 31.530 29.762 -0.122 0.000 1.856 84 H HN 0.331 nan 8.280 nan 0.000 0.538 85 V N 1.816 121.403 119.914 -0.545 0.000 2.759 85 V HA -0.169 3.952 4.120 0.001 0.000 0.256 85 V C 2.016 178.076 176.094 -0.056 0.000 1.080 85 V CA 2.791 64.937 62.300 -0.256 0.000 1.101 85 V CB -0.598 31.062 31.823 -0.271 0.000 0.698 85 V HN 0.875 nan 8.190 nan 0.000 0.477 86 T N -2.336 112.276 114.554 0.097 0.000 3.100 86 T HA 0.231 4.582 4.350 0.001 0.000 0.253 86 T C 0.533 175.292 174.700 0.099 0.000 1.118 86 T CA 0.069 62.257 62.100 0.147 0.000 1.058 86 T CB -0.256 68.762 68.868 0.250 0.000 0.953 86 T HN 0.333 nan 8.240 nan 0.000 0.515 87 L N 2.189 123.462 121.223 0.084 0.000 2.309 87 L HA 0.438 4.779 4.340 0.001 0.000 0.282 87 L C 1.601 178.483 176.870 0.021 0.000 1.036 87 L CA -0.715 54.153 54.840 0.047 0.000 0.806 87 L CB 1.771 43.854 42.059 0.041 0.000 1.220 87 L HN 0.163 nan 8.230 nan 0.000 0.429 88 S N 1.334 117.042 115.700 0.014 0.000 2.436 88 S HA 0.029 4.499 4.470 0.001 0.000 0.228 88 S C 0.397 174.997 174.600 -0.001 0.000 1.014 88 S CA 0.104 58.307 58.200 0.005 0.000 0.950 88 S CB 0.038 63.242 63.200 0.006 0.000 0.784 88 S HN 0.742 nan 8.310 nan 0.000 0.504 89 Q N 0.400 120.199 119.800 -0.001 0.000 2.462 89 Q HA 0.619 4.960 4.340 0.001 0.000 0.285 89 Q C -3.191 172.804 176.000 -0.008 0.000 1.035 89 Q CA -2.226 53.573 55.803 -0.006 0.000 0.799 89 Q CB 0.830 29.565 28.738 -0.005 0.000 1.452 89 Q HN 0.007 nan 8.270 nan 0.000 0.404 90 P HA 0.022 nan 4.420 nan 0.000 0.271 90 P C -1.232 176.057 177.300 -0.017 0.000 1.238 90 P CA -0.268 62.819 63.100 -0.022 0.000 0.794 90 P CB 0.438 32.120 31.700 -0.029 0.000 0.959 91 K N 1.043 121.429 120.400 -0.023 0.000 2.535 91 K HA 0.417 4.737 4.320 0.001 0.000 0.250 91 K C -1.282 175.309 176.600 -0.015 0.000 0.948 91 K CA -0.506 55.773 56.287 -0.015 0.000 0.796 91 K CB 1.059 33.551 32.500 -0.013 0.000 1.216 91 K HN 0.244 nan 8.250 nan 0.000 0.432 92 I N 4.492 125.061 120.570 -0.002 0.000 2.359 92 I HA 0.361 4.532 4.170 0.001 0.000 0.294 92 I C -0.322 175.808 176.117 0.021 0.000 0.987 92 I CA -1.044 60.260 61.300 0.006 0.000 1.225 92 I CB 1.482 39.489 38.000 0.011 0.000 1.366 92 I HN 0.333 nan 8.210 nan 0.000 0.466 93 V N 6.001 125.935 119.914 0.034 0.000 2.604 93 V HA 0.400 4.521 4.120 0.001 0.000 0.305 93 V C 0.101 176.250 176.094 0.092 0.000 1.043 93 V CA -0.934 61.402 62.300 0.060 0.000 0.888 93 V CB 2.378 34.240 31.823 0.066 0.000 0.995 93 V HN 0.709 nan 8.190 nan 0.000 0.429 94 K N 2.774 123.240 120.400 0.109 0.000 2.110 94 K HA 0.276 4.596 4.320 0.001 0.000 0.263 94 K C -1.106 175.635 176.600 0.235 0.000 0.975 94 K CA -0.586 55.791 56.287 0.150 0.000 0.895 94 K CB 1.542 34.104 32.500 0.103 0.000 1.060 94 K HN 0.684 nan 8.250 nan 0.000 0.448 95 W N 4.921 126.276 121.300 0.092 0.000 2.419 95 W HA 0.125 4.787 4.660 0.004 0.000 0.312 95 W C -0.634 175.951 176.519 0.110 0.000 1.323 95 W CA -0.307 57.102 57.345 0.106 0.000 1.293 95 W CB 0.356 29.887 29.460 0.118 0.000 1.324 95 W HN 0.484 nan 8.180 nan 0.000 0.512 96 D N 6.007 126.300 120.400 -0.178 0.000 2.454 96 D HA 0.080 4.720 4.640 0.001 0.000 0.225 96 D C 1.481 177.453 176.300 -0.548 0.000 1.081 96 D CA -0.379 53.441 54.000 -0.299 0.000 0.864 96 D CB 0.763 41.515 40.800 -0.081 0.000 1.040 96 D HN 0.661 nan 8.370 nan 0.000 0.517 97 R N 2.631 122.633 120.500 -0.830 0.000 2.193 97 R HA -0.120 4.221 4.340 0.001 0.000 0.229 97 R C 0.268 176.424 176.300 -0.239 0.000 1.110 97 R CA 0.969 56.572 56.100 -0.829 0.000 0.988 97 R CB -0.027 29.749 30.300 -0.873 0.000 0.871 97 R HN 0.106 nan 8.270 nan 0.000 0.458 98 D N 0.492 120.796 120.400 -0.161 0.000 2.845 98 D HA 0.250 4.891 4.640 0.001 0.000 0.235 98 D C -0.467 175.829 176.300 -0.007 0.000 1.158 98 D CA 0.219 54.191 54.000 -0.047 0.000 0.990 98 D CB 0.068 40.843 40.800 -0.041 0.000 1.094 98 D HN 0.259 nan 8.370 nan 0.000 0.486 99 M N 0.000 119.630 119.600 0.049 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.368 55.300 0.114 0.000 0.988 99 M CB 0.000 32.646 32.600 0.076 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411