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 1b0g_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 0.000 176.307 176.300 0.011 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.608 32.600 0.014 0.000 1.302 1 I N 2.379 122.940 120.570 -0.014 0.000 2.752 1 I HA -0.043 4.180 4.170 0.089 0.000 0.289 1 I C -0.163 176.004 176.117 0.084 0.000 1.197 1 I CA 0.862 62.154 61.300 -0.013 0.000 1.432 1 I CB 0.295 38.212 38.000 -0.138 0.000 1.359 1 I HN 0.487 nan 8.210 nan 0.000 0.571 2 Q N 7.531 127.403 119.800 0.119 0.000 2.533 2 Q HA 0.393 4.786 4.340 0.089 0.000 0.251 2 Q C -1.087 175.056 176.000 0.238 0.000 0.966 2 Q CA -0.633 55.295 55.803 0.207 0.000 0.714 2 Q CB 1.832 30.648 28.738 0.131 0.000 1.284 2 Q HN 0.583 nan 8.270 nan 0.000 0.478 3 R N 0.663 121.358 120.500 0.325 0.000 2.428 3 R HA 0.470 4.863 4.340 0.089 0.000 0.294 3 R C -0.189 176.276 176.300 0.275 0.000 1.000 3 R CA -0.413 55.838 56.100 0.252 0.000 0.960 3 R CB 1.091 31.520 30.300 0.214 0.000 1.076 3 R HN 0.231 nan 8.270 nan 0.000 0.475 4 T N 4.738 119.402 114.554 0.183 0.000 2.817 4 T HA 0.221 4.624 4.350 0.089 0.000 0.293 4 T C -2.082 172.671 174.700 0.088 0.000 0.964 4 T CA -1.292 60.885 62.100 0.130 0.000 1.085 4 T CB 1.010 69.943 68.868 0.109 0.000 0.921 4 T HN 0.398 nan 8.240 nan 0.000 0.502 5 P HA 0.240 nan 4.420 nan 0.000 0.276 5 P C -0.731 176.591 177.300 0.036 0.000 1.230 5 P CA -0.566 62.565 63.100 0.052 0.000 0.776 5 P CB 0.807 32.382 31.700 -0.207 0.000 0.888 6 K N 3.221 123.662 120.400 0.069 0.000 2.172 6 K HA 0.507 4.880 4.320 0.089 0.000 0.276 6 K C 0.069 176.700 176.600 0.051 0.000 1.013 6 K CA -0.586 55.736 56.287 0.058 0.000 0.913 6 K CB 0.838 33.380 32.500 0.071 0.000 1.055 6 K HN 0.444 nan 8.250 nan 0.000 0.461 7 I N 2.340 122.950 120.570 0.065 0.000 2.433 7 I HA 0.199 4.422 4.170 0.089 0.000 0.292 7 I C -0.453 175.760 176.117 0.159 0.000 1.001 7 I CA -0.617 60.736 61.300 0.089 0.000 1.119 7 I CB 1.762 39.793 38.000 0.052 0.000 1.289 7 I HN 0.405 nan 8.210 nan 0.000 0.438 8 Q N 5.070 125.027 119.800 0.260 0.000 2.337 8 Q HA 0.395 4.788 4.340 0.089 0.000 0.264 8 Q C -1.316 174.996 176.000 0.520 0.000 1.007 8 Q CA -0.471 55.550 55.803 0.363 0.000 0.727 8 Q CB 3.278 32.227 28.738 0.351 0.000 1.256 8 Q HN 0.523 nan 8.270 nan 0.000 0.467 9 V N 5.498 125.661 119.914 0.415 0.000 2.350 9 V HA 0.630 4.803 4.120 0.089 0.000 0.276 9 V C -1.551 174.880 176.094 0.560 0.000 1.028 9 V CA -0.018 62.490 62.300 0.346 0.000 0.860 9 V CB 0.089 32.060 31.823 0.246 0.000 0.990 9 V HN 0.686 nan 8.190 nan 0.000 0.453 10 Y N 2.946 123.392 120.300 0.243 0.000 2.829 10 Y HA 0.883 5.485 4.550 0.087 0.000 0.322 10 Y C -0.334 175.647 175.900 0.134 0.000 1.357 10 Y CA -0.914 57.388 58.100 0.335 0.000 1.081 10 Y CB 0.964 39.561 38.460 0.228 0.000 1.339 10 Y HN 0.612 nan 8.280 nan 0.000 0.469 11 S N -0.096 115.813 115.700 0.349 0.000 2.600 11 S HA 0.487 5.010 4.470 0.089 0.000 0.300 11 S C 0.531 175.258 174.600 0.212 0.000 1.087 11 S CA -0.687 57.621 58.200 0.180 0.000 0.965 11 S CB 2.497 65.919 63.200 0.371 0.000 1.089 11 S HN 1.011 nan 8.310 nan 0.000 0.496 12 R N 0.623 121.176 120.500 0.090 0.000 2.080 12 R HA -0.058 4.335 4.340 0.089 0.000 0.236 12 R C 0.186 176.372 176.300 -0.189 0.000 1.137 12 R CA 1.386 57.415 56.100 -0.118 0.000 0.943 12 R CB -0.282 29.825 30.300 -0.322 0.000 0.846 12 R HN 0.788 nan 8.270 nan 0.000 0.431 13 H N -0.500 118.669 119.070 0.165 0.000 2.616 13 H HA 0.332 4.942 4.556 0.089 0.000 0.353 13 H C -2.283 173.138 175.328 0.155 0.000 1.170 13 H CA -2.806 53.318 56.048 0.127 0.000 1.212 13 H CB 1.050 30.866 29.762 0.090 0.000 1.653 13 H HN 0.071 nan 8.280 nan 0.000 0.537 14 P HA 0.005 nan 4.420 nan 0.000 0.263 14 P C -0.553 176.867 177.300 0.200 0.000 1.195 14 P CA 0.026 63.248 63.100 0.203 0.000 0.762 14 P CB 0.228 32.010 31.700 0.137 0.000 0.799 15 A N 4.130 127.102 122.820 0.254 0.000 2.515 15 A HA 0.091 4.464 4.320 0.089 0.000 0.263 15 A C 0.135 177.800 177.584 0.134 0.000 1.096 15 A CA 0.301 52.489 52.037 0.251 0.000 0.769 15 A CB -0.508 18.782 19.000 0.484 0.000 1.040 15 A HN 0.531 nan 8.150 nan 0.000 0.505 16 E N 2.984 123.225 120.200 0.068 0.000 2.220 16 E HA 0.186 4.589 4.350 0.089 0.000 0.256 16 E C -0.934 175.669 176.600 0.005 0.000 0.881 16 E CA -0.998 55.423 56.400 0.034 0.000 0.766 16 E CB 1.095 30.804 29.700 0.015 0.000 1.187 16 E HN 0.706 nan 8.360 nan 0.000 0.419 17 N N 1.431 120.145 118.700 0.024 0.000 2.353 17 N HA 0.052 4.846 4.740 0.089 0.000 0.248 17 N C 1.182 176.685 175.510 -0.012 0.000 1.240 17 N CA 1.402 54.461 53.050 0.014 0.000 0.862 17 N CB 0.858 39.368 38.487 0.039 0.000 1.086 17 N HN 0.905 nan 8.380 nan 0.000 0.453 18 G N 0.791 109.573 108.800 -0.030 0.000 2.225 18 G HA2 -0.311 3.703 3.960 0.089 0.000 0.254 18 G HA3 -0.311 3.703 3.960 0.089 0.000 0.254 18 G C -0.102 174.763 174.900 -0.059 0.000 0.988 18 G CA 0.238 45.317 45.100 -0.035 0.000 0.625 18 G HN 0.560 nan 8.290 nan 0.000 0.527 19 K N 1.540 121.892 120.400 -0.080 0.000 2.185 19 K HA 0.555 4.928 4.320 0.089 0.000 0.269 19 K C 0.708 177.216 176.600 -0.153 0.000 0.987 19 K CA 0.146 56.379 56.287 -0.091 0.000 0.865 19 K CB 1.592 34.052 32.500 -0.067 0.000 1.090 19 K HN 0.420 nan 8.250 nan 0.000 0.450 20 S N 2.408 118.031 115.700 -0.129 0.000 2.560 20 S HA 0.137 4.660 4.470 0.089 0.000 0.284 20 S C 0.099 174.621 174.600 -0.129 0.000 1.327 20 S CA -0.340 57.765 58.200 -0.159 0.000 1.055 20 S CB 0.612 63.754 63.200 -0.097 0.000 0.868 20 S HN 0.714 nan 8.310 nan 0.000 0.506 21 N N 0.045 118.627 118.700 -0.197 0.000 3.526 21 N HA 0.549 5.342 4.740 0.089 0.000 0.328 21 N C -2.201 173.352 175.510 0.073 0.000 1.601 21 N CA -0.827 52.238 53.050 0.024 0.000 0.834 21 N CB 0.765 39.145 38.487 -0.178 0.000 1.983 21 N HN 0.601 nan 8.380 nan 0.000 0.579 22 F N 0.815 120.915 119.950 0.250 0.000 2.561 22 F HA 0.494 5.075 4.527 0.090 0.000 0.313 22 F C -0.426 175.407 175.800 0.054 0.000 1.126 22 F CA -0.689 57.431 58.000 0.200 0.000 0.918 22 F CB 1.618 40.642 39.000 0.040 0.000 1.199 22 F HN 0.233 nan 8.300 nan 0.000 0.444 23 L N 5.370 126.426 121.223 -0.278 0.000 2.264 23 L HA 0.523 4.916 4.340 0.089 0.000 0.289 23 L C -0.771 175.857 176.870 -0.403 0.000 1.044 23 L CA -0.099 54.211 54.840 -0.884 0.000 0.807 23 L CB 0.188 41.274 42.059 -1.622 0.000 1.192 23 L HN 0.457 nan 8.230 nan 0.000 0.425 24 N N 3.548 121.970 118.700 -0.465 0.000 2.384 24 N HA 0.484 5.278 4.740 0.089 0.000 0.301 24 N C -1.427 173.863 175.510 -0.367 0.000 1.133 24 N CA -0.366 52.426 53.050 -0.430 0.000 0.853 24 N CB 1.944 39.903 38.487 -0.879 0.000 1.241 24 N HN 0.625 nan 8.380 nan 0.000 0.502 25 c N 2.753 121.314 118.600 -0.066 0.000 2.660 25 c HA 0.351 4.974 4.570 0.089 0.000 0.336 25 c C -1.227 173.053 174.090 0.317 0.000 1.058 25 c CA -0.769 55.626 56.329 0.109 0.000 1.368 25 c CB -1.294 41.256 42.510 0.066 0.000 1.884 25 c HN 0.678 nan 8.230 nan 0.000 0.454 26 Y N 6.545 127.031 120.300 0.309 0.000 2.367 26 Y HA 0.567 5.168 4.550 0.086 0.000 0.342 26 Y C 0.026 176.102 175.900 0.294 0.000 0.979 26 Y CA -0.409 57.906 58.100 0.360 0.000 1.161 26 Y CB 1.140 39.877 38.460 0.462 0.000 1.155 26 Y HN 0.667 nan 8.280 nan 0.000 0.503 27 V N 3.838 123.701 119.914 -0.086 0.000 2.459 27 V HA 0.942 5.115 4.120 0.089 0.000 0.295 27 V C -0.530 175.539 176.094 -0.042 0.000 1.029 27 V CA -0.197 62.065 62.300 -0.064 0.000 0.874 27 V CB 0.838 32.634 31.823 -0.044 0.000 0.985 27 V HN 0.842 nan 8.190 nan 0.000 0.438 28 S N 1.900 117.622 115.700 0.036 0.000 2.656 28 S HA 0.845 5.368 4.470 0.089 0.000 0.273 28 S C 0.637 175.345 174.600 0.180 0.000 1.168 28 S CA 0.036 58.291 58.200 0.091 0.000 0.817 28 S CB 1.118 64.217 63.200 -0.169 0.000 1.146 28 S HN 2.605 nan 8.310 nan 0.000 0.475 29 G N 0.233 109.078 108.800 0.074 0.000 2.155 29 G HA2 -0.203 3.811 3.960 0.089 0.000 0.257 29 G HA3 -0.203 3.811 3.960 0.089 0.000 0.257 29 G C -0.178 174.794 174.900 0.118 0.000 0.983 29 G CA 0.711 45.855 45.100 0.074 0.000 0.676 29 G HN 1.648 nan 8.290 nan 0.000 0.528 30 F N -0.954 119.039 119.950 0.072 0.000 2.450 30 F HA 0.915 5.499 4.527 0.095 0.000 0.328 30 F C 0.165 176.127 175.800 0.270 0.000 1.068 30 F CA -1.778 56.238 58.000 0.026 0.000 1.007 30 F CB 1.345 40.150 39.000 -0.325 0.000 1.251 30 F HN 0.193 nan 8.300 nan 0.000 0.492 31 H N 0.859 120.207 119.070 0.463 0.000 3.151 31 H HA 0.277 4.884 4.556 0.084 0.000 0.333 31 H C -3.061 172.582 175.328 0.524 0.000 1.093 31 H CA -1.351 54.984 56.048 0.478 0.000 1.342 31 H CB 2.889 32.786 29.762 0.225 0.000 1.983 31 H HN 0.481 nan 8.280 nan 0.000 0.503 32 P HA 0.034 nan 4.420 nan 0.000 0.286 32 P C 0.723 178.194 177.300 0.285 0.000 1.293 32 P CA -0.063 63.182 63.100 0.242 0.000 0.770 32 P CB 0.821 32.620 31.700 0.165 0.000 1.206 33 S N -2.170 113.423 115.700 -0.180 0.000 2.447 33 S HA -0.102 4.422 4.470 0.089 0.000 0.233 33 S C 0.239 174.841 174.600 0.004 0.000 1.006 33 S CA 0.532 58.474 58.200 -0.430 0.000 0.957 33 S CB -1.282 61.250 63.200 -1.113 0.000 0.773 33 S HN 0.400 nan 8.310 nan 0.000 0.507 34 D N 1.417 121.826 120.400 0.015 0.000 2.458 34 D HA 0.543 5.236 4.640 0.089 0.000 0.243 34 D C -0.445 175.893 176.300 0.062 0.000 1.146 34 D CA 0.594 54.595 54.000 0.001 0.000 0.877 34 D CB 0.477 41.258 40.800 -0.032 0.000 1.176 34 D HN 0.384 nan 8.370 nan 0.000 0.461 35 I N 0.852 121.394 120.570 -0.046 0.000 2.739 35 I HA 0.072 4.295 4.170 0.089 0.000 0.288 35 I C -1.724 174.292 176.117 -0.167 0.000 1.582 35 I CA -0.602 60.616 61.300 -0.136 0.000 1.035 35 I CB 1.624 39.335 38.000 -0.482 0.000 1.432 35 I HN 0.249 nan 8.210 nan 0.000 0.444 36 E N 7.712 127.811 120.200 -0.169 0.000 2.109 36 E HA 0.480 4.883 4.350 0.089 0.000 0.278 36 E C -2.017 174.412 176.600 -0.284 0.000 0.954 36 E CA -0.389 55.903 56.400 -0.180 0.000 0.779 36 E CB 1.719 31.348 29.700 -0.117 0.000 1.093 36 E HN 0.412 nan 8.360 nan 0.000 0.401 37 V N 4.770 124.410 119.914 -0.457 0.000 2.540 37 V HA 0.399 4.573 4.120 0.089 0.000 0.302 37 V C -0.445 175.349 176.094 -0.501 0.000 1.035 37 V CA -0.807 61.116 62.300 -0.628 0.000 0.873 37 V CB 1.962 33.035 31.823 -1.250 0.000 0.992 37 V HN 0.674 nan 8.190 nan 0.000 0.428 38 D N 3.087 123.309 120.400 -0.297 0.000 2.671 38 D HA 0.596 5.289 4.640 0.089 0.000 0.232 38 D C -0.978 175.254 176.300 -0.113 0.000 1.114 38 D CA -0.325 53.576 54.000 -0.165 0.000 0.858 38 D CB 2.768 43.505 40.800 -0.105 0.000 1.544 38 D HN 0.291 nan 8.370 nan 0.000 0.471 39 L N 1.836 123.021 121.223 -0.063 0.000 2.307 39 L HA 0.538 4.932 4.340 0.089 0.000 0.284 39 L C -0.541 176.320 176.870 -0.015 0.000 1.023 39 L CA -0.723 54.094 54.840 -0.038 0.000 0.810 39 L CB 1.279 43.311 42.059 -0.045 0.000 1.231 39 L HN 0.132 nan 8.230 nan 0.000 0.423 40 L N 3.548 124.772 121.223 0.001 0.000 2.362 40 L HA 0.562 4.955 4.340 0.089 0.000 0.271 40 L C -0.420 176.406 176.870 -0.073 0.000 1.002 40 L CA -0.682 54.145 54.840 -0.023 0.000 0.818 40 L CB 2.150 44.191 42.059 -0.030 0.000 1.298 40 L HN 0.489 nan 8.230 nan 0.000 0.420 41 K N 3.109 123.412 120.400 -0.162 0.000 2.425 41 K HA 0.288 4.661 4.320 0.089 0.000 0.259 41 K C -0.346 176.087 176.600 -0.280 0.000 0.978 41 K CA -0.439 55.586 56.287 -0.436 0.000 0.883 41 K CB 0.596 32.893 32.500 -0.338 0.000 1.110 41 K HN 0.672 nan 8.250 nan 0.000 0.436 42 N N 3.263 121.795 118.700 -0.279 0.000 2.721 42 N HA -0.226 4.567 4.740 0.089 0.000 0.249 42 N C 0.546 176.003 175.510 -0.088 0.000 1.072 42 N CA 1.512 54.475 53.050 -0.144 0.000 0.710 42 N CB -1.128 37.287 38.487 -0.120 0.000 0.993 42 N HN 1.112 nan 8.380 nan 0.000 0.547 43 G N -0.379 108.373 108.800 -0.079 0.000 2.241 43 G HA2 -0.344 3.669 3.960 0.089 0.000 0.244 43 G HA3 -0.344 3.669 3.960 0.089 0.000 0.244 43 G C -0.186 174.686 174.900 -0.046 0.000 0.998 43 G CA 0.638 45.709 45.100 -0.049 0.000 0.621 43 G HN 0.746 nan 8.290 nan 0.000 0.519 44 E N 0.984 121.149 120.200 -0.057 0.000 2.227 44 E HA 0.552 4.955 4.350 0.089 0.000 0.282 44 E C 0.620 177.196 176.600 -0.039 0.000 1.015 44 E CA -0.943 55.431 56.400 -0.043 0.000 0.823 44 E CB 0.527 30.203 29.700 -0.039 0.000 1.081 44 E HN 0.373 nan 8.360 nan 0.000 0.396 45 R N 5.149 125.632 120.500 -0.030 0.000 2.449 45 R HA 0.108 4.502 4.340 0.089 0.000 0.296 45 R C -0.297 175.993 176.300 -0.016 0.000 1.047 45 R CA -0.221 55.864 56.100 -0.025 0.000 1.018 45 R CB 0.281 30.566 30.300 -0.025 0.000 0.962 45 R HN 0.629 nan 8.270 nan 0.000 0.428 46 I N 4.695 125.259 120.570 -0.009 0.000 2.471 46 I HA -0.034 4.189 4.170 0.089 0.000 0.286 46 I C 1.029 177.145 176.117 -0.001 0.000 1.079 46 I CA -0.106 61.195 61.300 0.001 0.000 1.398 46 I CB 1.412 39.420 38.000 0.014 0.000 1.403 46 I HN 0.715 nan 8.210 nan 0.000 0.530 47 E N 3.677 123.877 120.200 -0.001 0.000 2.028 47 E HA -0.088 4.316 4.350 0.089 0.000 0.190 47 E C 0.880 177.477 176.600 -0.004 0.000 0.984 47 E CA 1.200 57.599 56.400 -0.002 0.000 0.800 47 E CB 0.098 29.797 29.700 -0.002 0.000 0.758 47 E HN 0.222 nan 8.360 nan 0.000 0.448 48 K N 1.608 122.003 120.400 -0.009 0.000 2.142 48 K HA 0.152 4.526 4.320 0.089 0.000 0.250 48 K C -1.440 175.139 176.600 -0.036 0.000 1.148 48 K CA -0.096 56.178 56.287 -0.021 0.000 1.040 48 K CB -0.364 32.126 32.500 -0.017 0.000 1.569 48 K HN -0.110 nan 8.250 nan 0.000 0.361 49 V N 3.998 123.888 119.914 -0.040 0.000 2.487 49 V HA 0.342 4.515 4.120 0.089 0.000 0.298 49 V C 0.144 176.150 176.094 -0.146 0.000 1.028 49 V CA -0.880 61.385 62.300 -0.060 0.000 0.860 49 V CB 1.832 33.672 31.823 0.028 0.000 0.991 49 V HN 0.550 nan 8.190 nan 0.000 0.427 50 E N 2.666 122.610 120.200 -0.427 0.000 2.259 50 E HA 0.716 5.119 4.350 0.089 0.000 0.257 50 E C -1.251 174.857 176.600 -0.819 0.000 0.998 50 E CA -0.750 55.243 56.400 -0.678 0.000 0.866 50 E CB 2.184 31.378 29.700 -0.844 0.000 1.220 50 E HN 0.971 nan 8.360 nan 0.000 0.415 51 H N -2.736 115.938 119.070 -0.661 0.000 3.016 51 H HA 0.373 4.981 4.556 0.086 0.000 0.362 51 H C -0.741 174.491 175.328 -0.160 0.000 1.233 51 H CA -1.013 54.660 56.048 -0.625 0.000 1.124 51 H CB 0.663 29.592 29.762 -1.388 0.000 1.850 51 H HN 0.415 nan 8.280 nan 0.000 0.549 52 S N 0.451 116.267 115.700 0.194 0.000 2.617 52 S HA 0.125 4.648 4.470 0.089 0.000 0.259 52 S C -0.276 174.433 174.600 0.183 0.000 1.301 52 S CA -0.719 57.603 58.200 0.203 0.000 0.984 52 S CB 0.376 63.716 63.200 0.233 0.000 0.954 52 S HN 0.678 nan 8.310 nan 0.000 0.572 53 D N 0.862 121.331 120.400 0.114 0.000 2.351 53 D HA 0.191 4.884 4.640 0.089 0.000 0.251 53 D C -0.003 176.326 176.300 0.048 0.000 1.137 53 D CA -0.355 53.695 54.000 0.084 0.000 0.879 53 D CB 0.668 41.496 40.800 0.046 0.000 1.181 53 D HN 0.471 nan 8.370 nan 0.000 0.448 54 L N 2.434 123.685 121.223 0.046 0.000 2.660 54 L HA 0.021 4.414 4.340 0.089 0.000 0.272 54 L C 0.147 177.022 176.870 0.008 0.000 1.194 54 L CA 1.022 55.871 54.840 0.014 0.000 0.945 54 L CB -0.096 41.960 42.059 -0.006 0.000 1.212 54 L HN 0.258 nan 8.230 nan 0.000 0.490 55 S N 4.060 119.667 115.700 -0.155 0.000 2.720 55 S HA 0.894 5.418 4.470 0.089 0.000 0.287 55 S C -1.006 173.374 174.600 -0.368 0.000 1.168 55 S CA -0.489 57.516 58.200 -0.325 0.000 0.832 55 S CB 0.924 63.804 63.200 -0.533 0.000 1.166 55 S HN 0.528 nan 8.310 nan 0.000 0.493 56 F N -0.686 119.078 119.950 -0.309 0.000 2.685 56 F HA 0.840 5.401 4.527 0.056 0.000 0.315 56 F C -0.136 175.714 175.800 0.084 0.000 1.126 56 F CA -0.974 56.919 58.000 -0.178 0.000 0.950 56 F CB 0.779 39.562 39.000 -0.362 0.000 1.360 56 F HN 0.412 nan 8.300 nan 0.000 0.469 57 S N -0.023 115.842 115.700 0.276 0.000 2.694 57 S HA 0.328 4.852 4.470 0.089 0.000 0.278 57 S C 0.806 175.357 174.600 -0.082 0.000 1.152 57 S CA -0.931 57.328 58.200 0.097 0.000 1.010 57 S CB 1.095 64.335 63.200 0.067 0.000 1.104 57 S HN 0.665 nan 8.310 nan 0.000 0.547 58 K N 0.838 121.130 120.400 -0.181 0.000 2.360 58 K HA -0.121 4.253 4.320 0.089 0.000 0.201 58 K C 0.485 176.767 176.600 -0.530 0.000 1.046 58 K CA 1.339 57.415 56.287 -0.350 0.000 0.945 58 K CB -0.245 32.120 32.500 -0.224 0.000 0.750 58 K HN 0.580 nan 8.250 nan 0.000 0.464 59 D N -1.770 118.431 120.400 -0.332 0.000 2.342 59 D HA -0.074 4.619 4.640 0.089 0.000 0.221 59 D C -0.203 176.009 176.300 -0.146 0.000 1.101 59 D CA -0.288 53.567 54.000 -0.242 0.000 0.837 59 D CB -0.516 40.245 40.800 -0.065 0.000 0.938 59 D HN 0.270 nan 8.370 nan 0.000 0.508 60 W N -0.315 120.971 121.300 -0.022 0.000 2.323 60 W HA -0.261 4.426 4.660 0.044 0.000 0.261 60 W C -0.028 176.277 176.519 -0.356 0.000 1.029 60 W CA 0.331 57.534 57.345 -0.237 0.000 0.499 60 W CB -2.544 26.715 29.460 -0.335 0.000 2.045 60 W HN -0.097 nan 8.180 nan 0.000 1.374 61 S N 1.155 116.833 115.700 -0.037 0.000 2.549 61 S HA 0.415 4.938 4.470 0.089 0.000 0.279 61 S C 0.127 174.578 174.600 -0.250 0.000 1.321 61 S CA -0.558 57.578 58.200 -0.107 0.000 1.054 61 S CB 0.354 63.551 63.200 -0.005 0.000 0.899 61 S HN 0.043 nan 8.310 nan 0.000 0.497 62 F N 2.087 121.815 119.950 -0.369 0.000 2.399 62 F HA 0.484 5.059 4.527 0.081 0.000 0.313 62 F C 0.314 175.818 175.800 -0.494 0.000 1.202 62 F CA -0.429 57.239 58.000 -0.553 0.000 1.192 62 F CB 0.441 38.854 39.000 -0.978 0.000 1.256 62 F HN 0.612 nan 8.300 nan 0.000 0.558 63 Y N -0.671 119.634 120.300 0.008 0.000 2.480 63 Y HA 0.760 5.364 4.550 0.090 0.000 0.329 63 Y C -2.183 173.861 175.900 0.240 0.000 1.127 63 Y CA -1.847 56.307 58.100 0.091 0.000 1.037 63 Y CB 0.643 39.150 38.460 0.078 0.000 1.320 63 Y HN 0.479 nan 8.280 nan 0.000 0.446 64 L N 3.973 125.459 121.223 0.438 0.000 2.424 64 L HA 0.634 5.027 4.340 0.089 0.000 0.258 64 L C -1.661 175.497 176.870 0.480 0.000 0.995 64 L CA -1.128 53.943 54.840 0.384 0.000 0.821 64 L CB 2.617 44.850 42.059 0.290 0.000 1.383 64 L HN 0.750 nan 8.230 nan 0.000 0.410 65 L N 1.659 123.145 121.223 0.438 0.000 2.319 65 L HA 0.541 4.934 4.340 0.089 0.000 0.281 65 L C -1.494 175.598 176.870 0.370 0.000 1.005 65 L CA 0.018 55.159 54.840 0.502 0.000 0.828 65 L CB 0.901 43.225 42.059 0.442 0.000 1.227 65 L HN 0.279 nan 8.230 nan 0.000 0.415 66 Y N 5.622 126.092 120.300 0.284 0.000 2.330 66 Y HA 0.593 5.197 4.550 0.090 0.000 0.336 66 Y C -0.580 175.412 175.900 0.153 0.000 1.036 66 Y CA -0.082 58.105 58.100 0.145 0.000 1.125 66 Y CB 1.207 39.701 38.460 0.057 0.000 1.194 66 Y HN 0.593 nan 8.280 nan 0.000 0.469 67 Y N -0.506 119.871 120.300 0.129 0.000 2.571 67 Y HA 0.818 5.420 4.550 0.087 0.000 0.341 67 Y C -0.814 175.150 175.900 0.106 0.000 1.076 67 Y CA -1.322 56.827 58.100 0.082 0.000 1.029 67 Y CB 1.902 40.421 38.460 0.097 0.000 1.308 67 Y HN 0.484 nan 8.280 nan 0.000 0.461 68 T N 0.787 115.464 114.554 0.204 0.000 2.889 68 T HA 0.317 4.720 4.350 0.089 0.000 0.315 68 T C -1.687 172.945 174.700 -0.113 0.000 1.291 68 T CA -0.784 61.345 62.100 0.047 0.000 1.028 68 T CB 1.424 70.261 68.868 -0.051 0.000 1.235 68 T HN 0.790 nan 8.240 nan 0.000 0.491 69 E N 2.541 122.548 120.200 -0.322 0.000 2.316 69 E HA 0.518 4.921 4.350 0.089 0.000 0.275 69 E C -0.739 175.770 176.600 -0.151 0.000 1.029 69 E CA -0.297 55.737 56.400 -0.610 0.000 0.871 69 E CB 0.633 29.975 29.700 -0.596 0.000 1.022 69 E HN 0.442 nan 8.360 nan 0.000 0.418 70 F N -1.192 118.513 119.950 -0.409 0.000 2.668 70 F HA 0.477 5.058 4.527 0.089 0.000 0.309 70 F C -1.192 174.468 175.800 -0.234 0.000 1.117 70 F CA -1.292 56.531 58.000 -0.295 0.000 0.951 70 F CB 1.283 40.020 39.000 -0.438 0.000 1.323 70 F HN 0.048 nan 8.300 nan 0.000 0.451 71 T N 4.336 118.647 114.554 -0.404 0.000 2.912 71 T HA 0.424 4.827 4.350 0.089 0.000 0.326 71 T C -2.775 171.688 174.700 -0.396 0.000 1.080 71 T CA -1.129 60.704 62.100 -0.444 0.000 1.000 71 T CB 1.021 69.782 68.868 -0.179 0.000 1.008 71 T HN 0.466 nan 8.240 nan 0.000 0.473 72 P HA 0.155 nan 4.420 nan 0.000 0.267 72 P C -0.392 176.939 177.300 0.051 0.000 1.201 72 P CA 0.043 63.052 63.100 -0.151 0.000 0.775 72 P CB 0.593 32.271 31.700 -0.036 0.000 0.854 73 T N 0.486 115.162 114.554 0.203 0.000 2.896 73 T HA 0.109 4.512 4.350 0.089 0.000 0.297 73 T C 1.040 175.842 174.700 0.170 0.000 1.108 73 T CA -0.459 61.733 62.100 0.154 0.000 1.004 73 T CB 1.970 70.928 68.868 0.150 0.000 1.159 73 T HN 0.471 nan 8.240 nan 0.000 0.499 74 E N 0.924 121.190 120.200 0.110 0.000 2.160 74 E HA -0.119 4.284 4.350 0.089 0.000 0.195 74 E C 0.990 177.649 176.600 0.098 0.000 0.991 74 E CA 1.387 57.842 56.400 0.090 0.000 0.810 74 E CB 0.163 29.898 29.700 0.058 0.000 0.742 74 E HN 0.399 nan 8.360 nan 0.000 0.466 75 K N 0.102 120.563 120.400 0.101 0.000 2.374 75 K HA 0.107 4.480 4.320 0.089 0.000 0.202 75 K C -0.459 176.204 176.600 0.106 0.000 1.040 75 K CA -0.282 56.057 56.287 0.088 0.000 1.085 75 K CB 0.770 33.304 32.500 0.056 0.000 0.873 75 K HN -0.014 nan 8.250 nan 0.000 0.539 76 D N 2.456 122.957 120.400 0.169 0.000 2.304 76 D HA 0.099 4.792 4.640 0.089 0.000 0.250 76 D C -0.439 176.003 176.300 0.236 0.000 1.107 76 D CA 0.303 54.400 54.000 0.161 0.000 0.885 76 D CB 1.159 42.119 40.800 0.266 0.000 1.192 76 D HN 0.053 nan 8.370 nan 0.000 0.436 77 E N 1.537 121.764 120.200 0.045 0.000 2.171 77 E HA 0.378 4.782 4.350 0.089 0.000 0.271 77 E C -0.884 175.679 176.600 -0.062 0.000 0.916 77 E CA -0.668 55.807 56.400 0.125 0.000 0.774 77 E CB 1.478 31.215 29.700 0.061 0.000 1.128 77 E HN 0.326 nan 8.360 nan 0.000 0.403 78 Y N 0.654 121.108 120.300 0.257 0.000 2.536 78 Y HA 0.735 5.338 4.550 0.089 0.000 0.347 78 Y C 0.033 176.024 175.900 0.152 0.000 1.000 78 Y CA -0.753 57.425 58.100 0.130 0.000 1.051 78 Y CB 2.277 40.715 38.460 -0.037 0.000 1.259 78 Y HN 0.615 nan 8.280 nan 0.000 0.468 79 A N 0.407 123.344 122.820 0.195 0.000 2.602 79 A HA 0.708 5.082 4.320 0.089 0.000 0.290 79 A C -1.872 175.753 177.584 0.068 0.000 1.114 79 A CA -0.741 51.380 52.037 0.140 0.000 0.683 79 A CB 1.189 20.242 19.000 0.088 0.000 1.281 79 A HN 0.826 nan 8.150 nan 0.000 0.416 80 c N 0.590 119.221 118.600 0.051 0.000 2.408 80 c HA 0.831 5.454 4.570 0.089 0.000 0.321 80 c C -0.074 174.003 174.090 -0.022 0.000 1.245 80 c CA -0.471 55.856 56.329 -0.003 0.000 1.523 80 c CB 0.457 42.970 42.510 0.005 0.000 2.178 80 c HN 0.879 nan 8.230 nan 0.000 0.488 81 R N 4.826 125.289 120.500 -0.061 0.000 2.343 81 R HA 0.777 5.170 4.340 0.089 0.000 0.320 81 R C -1.591 174.641 176.300 -0.114 0.000 0.956 81 R CA -0.296 55.765 56.100 -0.066 0.000 0.836 81 R CB 1.298 31.564 30.300 -0.056 0.000 1.151 81 R HN 0.664 nan 8.270 nan 0.000 0.450 82 V N 3.743 123.594 119.914 -0.106 0.000 2.769 82 V HA 0.482 4.656 4.120 0.089 0.000 0.312 82 V C -0.592 175.440 176.094 -0.103 0.000 1.061 82 V CA -0.952 61.260 62.300 -0.148 0.000 0.931 82 V CB 2.140 33.867 31.823 -0.160 0.000 1.010 82 V HN 0.870 nan 8.190 nan 0.000 0.433 83 N N 0.969 119.603 118.700 -0.109 0.000 2.235 83 N HA 0.580 5.373 4.740 0.089 0.000 0.293 83 N C -1.533 173.976 175.510 -0.003 0.000 1.083 83 N CA -0.586 52.433 53.050 -0.051 0.000 0.801 83 N CB 1.672 40.126 38.487 -0.056 0.000 1.559 83 N HN 0.925 nan 8.380 nan 0.000 0.472 84 H N 1.092 120.101 119.070 -0.102 0.000 3.014 84 H HA 0.144 4.753 4.556 0.088 0.000 0.337 84 H C 0.700 176.008 175.328 -0.034 0.000 1.320 84 H CA -0.612 55.383 56.048 -0.088 0.000 1.128 84 H CB 1.416 31.115 29.762 -0.105 0.000 1.862 84 H HN 0.347 nan 8.280 nan 0.000 0.536 85 V N 0.438 120.060 119.914 -0.488 0.000 2.568 85 V HA -0.183 3.990 4.120 0.089 0.000 0.253 85 V C 1.730 177.761 176.094 -0.104 0.000 1.072 85 V CA 2.254 64.395 62.300 -0.266 0.000 1.084 85 V CB -1.581 30.073 31.823 -0.281 0.000 0.676 85 V HN 0.782 nan 8.190 nan 0.000 0.469 86 T N -2.039 112.514 114.554 -0.002 0.000 3.219 86 T HA 0.412 4.816 4.350 0.089 0.000 0.249 86 T C 0.235 174.994 174.700 0.098 0.000 1.099 86 T CA 0.019 62.189 62.100 0.118 0.000 0.988 86 T CB -0.610 68.417 68.868 0.265 0.000 0.999 86 T HN 0.442 nan 8.240 nan 0.000 0.550 87 L N 1.867 123.129 121.223 0.065 0.000 2.372 87 L HA 0.383 4.776 4.340 0.089 0.000 0.274 87 L C 1.325 178.204 176.870 0.015 0.000 0.988 87 L CA -0.783 54.082 54.840 0.043 0.000 0.833 87 L CB 2.029 44.114 42.059 0.044 0.000 1.236 87 L HN 0.144 nan 8.230 nan 0.000 0.410 88 S N 1.600 117.307 115.700 0.012 0.000 2.399 88 S HA -0.067 4.456 4.470 0.089 0.000 0.231 88 S C 0.587 175.186 174.600 -0.002 0.000 1.022 88 S CA 0.666 58.868 58.200 0.003 0.000 0.983 88 S CB -0.057 63.146 63.200 0.005 0.000 0.803 88 S HN 0.709 nan 8.310 nan 0.000 0.480 89 Q N 0.864 120.664 119.800 -0.000 0.000 2.421 89 Q HA 0.439 4.832 4.340 0.089 0.000 0.280 89 Q C -3.063 172.932 176.000 -0.008 0.000 1.085 89 Q CA -2.689 53.111 55.803 -0.006 0.000 0.807 89 Q CB 2.348 31.084 28.738 -0.004 0.000 1.405 89 Q HN 0.102 nan 8.270 nan 0.000 0.419 90 P HA -0.086 nan 4.420 nan 0.000 0.261 90 P C -0.967 176.322 177.300 -0.019 0.000 1.203 90 P CA 0.367 63.452 63.100 -0.025 0.000 0.767 90 P CB 0.378 32.057 31.700 -0.034 0.000 0.785 91 K N 4.695 125.084 120.400 -0.019 0.000 2.339 91 K HA 0.241 4.614 4.320 0.089 0.000 0.286 91 K C -0.242 176.351 176.600 -0.011 0.000 1.050 91 K CA -0.390 55.892 56.287 -0.009 0.000 0.956 91 K CB 0.125 32.622 32.500 -0.004 0.000 0.990 91 K HN 0.464 nan 8.250 nan 0.000 0.475 92 I N 5.392 125.963 120.570 0.001 0.000 2.354 92 I HA 0.164 4.388 4.170 0.089 0.000 0.286 92 I C -0.654 175.481 176.117 0.029 0.000 1.007 92 I CA -1.071 60.235 61.300 0.009 0.000 1.167 92 I CB 1.723 39.728 38.000 0.008 0.000 1.320 92 I HN 0.243 nan 8.210 nan 0.000 0.458 93 V N 7.036 126.976 119.914 0.044 0.000 2.370 93 V HA 0.294 4.467 4.120 0.089 0.000 0.283 93 V C 0.268 176.425 176.094 0.105 0.000 1.023 93 V CA -0.859 61.484 62.300 0.072 0.000 0.857 93 V CB 1.402 33.275 31.823 0.083 0.000 0.985 93 V HN 0.649 nan 8.190 nan 0.000 0.443 94 K N 3.148 123.613 120.400 0.109 0.000 2.154 94 K HA 0.240 4.613 4.320 0.089 0.000 0.264 94 K C -0.601 176.134 176.600 0.225 0.000 1.008 94 K CA -0.457 55.921 56.287 0.152 0.000 0.937 94 K CB 1.177 33.742 32.500 0.108 0.000 1.002 94 K HN 0.680 nan 8.250 nan 0.000 0.469 95 W N 3.174 124.530 121.300 0.093 0.000 2.311 95 W HA 0.116 4.829 4.660 0.089 0.000 0.310 95 W C -0.731 175.856 176.519 0.113 0.000 1.274 95 W CA -0.255 57.154 57.345 0.108 0.000 1.215 95 W CB 0.566 30.096 29.460 0.117 0.000 1.227 95 W HN 0.448 nan 8.180 nan 0.000 0.523 96 D N 5.332 125.492 120.400 -0.400 0.000 2.505 96 D HA 0.173 4.866 4.640 0.089 0.000 0.250 96 D C 1.322 177.188 176.300 -0.723 0.000 1.164 96 D CA -0.605 53.112 54.000 -0.473 0.000 0.870 96 D CB 1.191 41.885 40.800 -0.178 0.000 1.160 96 D HN 0.624 nan 8.370 nan 0.000 0.549 97 R N 2.324 122.221 120.500 -1.004 0.000 2.261 97 R HA -0.093 4.300 4.340 0.089 0.000 0.236 97 R C -0.136 176.043 176.300 -0.202 0.000 1.141 97 R CA 1.049 56.762 56.100 -0.645 0.000 1.001 97 R CB -0.132 29.856 30.300 -0.519 0.000 0.866 97 R HN 0.312 nan 8.270 nan 0.000 0.468 98 D N 0.167 120.461 120.400 -0.176 0.000 2.328 98 D HA 0.146 4.840 4.640 0.089 0.000 0.226 98 D C 0.587 176.867 176.300 -0.033 0.000 1.066 98 D CA 0.583 54.539 54.000 -0.073 0.000 0.861 98 D CB 0.270 41.029 40.800 -0.069 0.000 0.912 98 D HN 0.322 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.586 119.600 -0.023 0.000 2.572 99 M HA 0.000 4.533 4.480 0.089 0.000 0.227 99 M CA 0.000 55.317 55.300 0.028 0.000 0.988 99 M CB 0.000 32.613 32.600 0.022 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411