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 3dh2_1_C DATA FIRST_RESID 2 DATA SEQUENCE DPALADVcRT KLPSQAQDTL ALIAKNGPYP YNRDGVVFEN RESRLPKKGN DATA SEQUENCE GYYHEFTVVT PGSNDRGTRR VVTGGYGEQY WSPDHYATFQ EIDPRc 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.327 176.300 0.045 0.000 2.045 2 D CA 0.000 54.026 54.000 0.043 0.000 0.868 2 D CB 0.000 40.837 40.800 0.061 0.000 0.688 3 P HA 0.509 nan 4.420 nan 0.000 0.271 3 P C -0.877 176.459 177.300 0.060 0.000 1.218 3 P CA -0.610 62.515 63.100 0.042 0.000 0.780 3 P CB 0.572 32.291 31.700 0.031 0.000 0.901 4 A N 3.224 126.078 122.820 0.057 0.000 2.476 4 A HA 0.339 4.659 4.320 -0.000 0.000 0.275 4 A C 0.062 177.698 177.584 0.087 0.000 1.133 4 A CA -0.186 51.891 52.037 0.067 0.000 0.797 4 A CB -0.756 18.275 19.000 0.053 0.000 1.081 4 A HN 0.554 nan 8.150 nan 0.000 0.510 5 L N 2.692 123.981 121.223 0.110 0.000 2.356 5 L HA 0.574 4.914 4.340 -0.000 0.000 0.277 5 L C 0.718 177.670 176.870 0.136 0.000 0.996 5 L CA -0.619 54.309 54.840 0.147 0.000 0.822 5 L CB 1.859 44.041 42.059 0.206 0.000 1.256 5 L HN 0.796 nan 8.230 nan 0.000 0.413 6 A N 2.554 125.454 122.820 0.133 0.000 2.483 6 A HA 0.191 4.511 4.320 -0.000 0.000 0.238 6 A C -0.365 177.303 177.584 0.139 0.000 1.070 6 A CA -0.065 52.044 52.037 0.120 0.000 0.770 6 A CB 0.131 19.199 19.000 0.113 0.000 1.008 6 A HN 0.711 nan 8.150 nan 0.000 0.497 7 D N 0.000 120.466 120.400 0.109 0.000 2.198 7 D HA 0.511 5.150 4.640 -0.000 0.000 0.247 7 D C -1.320 175.035 176.300 0.092 0.000 1.010 7 D CA 0.058 54.119 54.000 0.102 0.000 0.880 7 D CB 1.976 42.820 40.800 0.073 0.000 1.209 7 D HN 0.286 nan 8.370 nan 0.000 0.451 8 V N 2.535 122.499 119.914 0.083 0.000 2.733 8 V HA 0.199 4.318 4.120 -0.000 0.000 0.306 8 V C -0.625 175.476 176.094 0.012 0.000 1.084 8 V CA -0.711 61.620 62.300 0.052 0.000 0.905 8 V CB 1.531 33.398 31.823 0.073 0.000 1.010 8 V HN 0.726 nan 8.190 nan 0.000 0.424 9 c N 6.492 125.087 118.600 -0.008 0.000 2.648 9 c HA 0.220 4.790 4.570 -0.000 0.000 0.419 9 c C 2.102 176.158 174.090 -0.056 0.000 1.352 9 c CA -0.178 56.136 56.329 -0.026 0.000 1.816 9 c CB 0.290 42.786 42.510 -0.023 0.000 2.598 9 c HN 1.045 nan 8.230 nan 0.000 0.598 10 R N 1.895 122.360 120.500 -0.057 0.000 2.113 10 R HA -0.165 4.175 4.340 -0.000 0.000 0.244 10 R C 2.243 178.485 176.300 -0.097 0.000 1.142 10 R CA 2.661 58.713 56.100 -0.080 0.000 0.953 10 R CB -0.995 29.269 30.300 -0.060 0.000 0.860 10 R HN 0.958 nan 8.270 nan 0.000 0.438 11 T N -1.643 112.868 114.554 -0.073 0.000 3.051 11 T HA 0.014 4.363 4.350 -0.000 0.000 0.269 11 T C 1.488 176.141 174.700 -0.080 0.000 1.127 11 T CA 0.783 62.842 62.100 -0.069 0.000 1.107 11 T CB 0.025 68.864 68.868 -0.048 0.000 0.898 11 T HN 0.201 nan 8.240 nan 0.000 0.517 12 K N 0.351 120.697 120.400 -0.090 0.000 2.374 12 K HA 0.313 4.633 4.320 -0.000 0.000 0.196 12 K C 0.479 176.986 176.600 -0.156 0.000 1.023 12 K CA -0.149 56.083 56.287 -0.093 0.000 1.103 12 K CB 0.098 32.562 32.500 -0.060 0.000 0.848 12 K HN 0.441 nan 8.250 nan 0.000 0.528 13 L N 3.339 124.424 121.223 -0.229 0.000 2.461 13 L HA 0.076 4.416 4.340 -0.000 0.000 0.272 13 L C -1.898 174.785 176.870 -0.311 0.000 1.197 13 L CA -1.732 52.865 54.840 -0.405 0.000 0.836 13 L CB -0.171 41.596 42.059 -0.486 0.000 1.105 13 L HN -0.077 nan 8.230 nan 0.000 0.477 14 P HA -0.010 nan 4.420 nan 0.000 0.270 14 P C 0.354 177.556 177.300 -0.163 0.000 1.227 14 P CA -0.202 62.783 63.100 -0.192 0.000 0.788 14 P CB 0.456 32.074 31.700 -0.136 0.000 0.926 15 S N 0.633 116.283 115.700 -0.085 0.000 2.402 15 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 15 S C 1.646 176.220 174.600 -0.043 0.000 1.021 15 S CA 0.993 59.156 58.200 -0.061 0.000 0.974 15 S CB -0.804 62.376 63.200 -0.033 0.000 0.800 15 S HN 0.394 nan 8.310 nan 0.000 0.484 16 Q N 1.811 121.599 119.800 -0.019 0.000 2.167 16 Q HA 0.275 4.615 4.340 -0.000 0.000 0.202 16 Q C 2.427 178.446 176.000 0.032 0.000 0.970 16 Q CA 1.335 57.155 55.803 0.029 0.000 0.855 16 Q CB -0.732 28.049 28.738 0.072 0.000 0.911 16 Q HN 0.700 nan 8.270 nan 0.000 0.438 17 A N 0.829 123.621 122.820 -0.047 0.000 1.877 17 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 17 A C 2.002 179.546 177.584 -0.067 0.000 1.186 17 A CA 1.492 53.481 52.037 -0.080 0.000 0.620 17 A CB -0.447 18.262 19.000 -0.484 0.000 0.822 17 A HN 0.376 nan 8.150 nan 0.000 0.443 18 Q N -0.506 119.230 119.800 -0.106 0.000 2.119 18 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 18 Q C 1.465 177.442 176.000 -0.038 0.000 0.972 18 Q CA 1.267 57.023 55.803 -0.077 0.000 0.847 18 Q CB -0.264 28.421 28.738 -0.088 0.000 0.903 18 Q HN 0.572 nan 8.270 nan 0.000 0.433 19 D N 0.322 120.711 120.400 -0.019 0.000 2.092 19 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 19 D C 1.903 178.216 176.300 0.022 0.000 0.994 19 D CA 1.673 55.674 54.000 0.002 0.000 0.828 19 D CB -0.399 40.414 40.800 0.022 0.000 0.963 19 D HN 0.163 nan 8.370 nan 0.000 0.450 20 T N 1.179 115.768 114.554 0.058 0.000 2.720 20 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 20 T C 2.197 176.908 174.700 0.019 0.000 1.037 20 T CA 0.575 62.733 62.100 0.096 0.000 1.144 20 T CB -0.325 68.644 68.868 0.168 0.000 0.864 20 T HN 0.135 nan 8.240 nan 0.000 0.444 21 L N 0.668 121.885 121.223 -0.010 0.000 2.042 21 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 21 L C 3.035 179.867 176.870 -0.062 0.000 1.076 21 L CA 1.399 56.208 54.840 -0.051 0.000 0.749 21 L CB -0.686 41.347 42.059 -0.044 0.000 0.893 21 L HN 0.266 nan 8.230 nan 0.000 0.432 22 A N -0.151 122.642 122.820 -0.046 0.000 1.969 22 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 22 A C 2.239 179.783 177.584 -0.068 0.000 1.169 22 A CA 1.104 53.110 52.037 -0.052 0.000 0.635 22 A CB -0.526 18.448 19.000 -0.043 0.000 0.810 22 A HN 0.353 nan 8.150 nan 0.000 0.445 23 L N -0.627 120.560 121.223 -0.060 0.000 2.046 23 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 23 L C 2.412 179.216 176.870 -0.110 0.000 1.077 23 L CA 1.156 55.924 54.840 -0.119 0.000 0.747 23 L CB -0.497 41.515 42.059 -0.078 0.000 0.896 23 L HN 0.364 nan 8.230 nan 0.000 0.432 24 I N -0.135 120.397 120.570 -0.063 0.000 2.226 24 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 24 I C 2.775 178.838 176.117 -0.091 0.000 1.100 24 I CA 1.197 62.406 61.300 -0.152 0.000 1.374 24 I CB -0.423 37.309 38.000 -0.446 0.000 1.057 24 I HN 0.199 nan 8.210 nan 0.000 0.413 25 A N 0.454 123.222 122.820 -0.088 0.000 1.898 25 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 25 A C 2.264 179.815 177.584 -0.055 0.000 1.181 25 A CA 1.492 53.490 52.037 -0.064 0.000 0.620 25 A CB -0.376 18.589 19.000 -0.058 0.000 0.819 25 A HN 0.287 nan 8.150 nan 0.000 0.442 26 K N -1.371 118.986 120.400 -0.072 0.000 2.432 26 K HA -0.056 4.264 4.320 -0.000 0.000 0.196 26 K C 0.345 176.898 176.600 -0.079 0.000 1.038 26 K CA 0.500 56.740 56.287 -0.077 0.000 0.986 26 K CB 0.038 32.476 32.500 -0.104 0.000 0.782 26 K HN 0.481 nan 8.250 nan 0.000 0.485 27 N N -0.155 118.508 118.700 -0.061 0.000 2.783 27 N HA -0.164 4.576 4.740 -0.000 0.000 0.247 27 N C -0.502 174.908 175.510 -0.167 0.000 1.089 27 N CA 1.087 54.138 53.050 0.001 0.000 0.690 27 N CB -1.284 37.222 38.487 0.031 0.000 0.991 27 N HN 0.463 nan 8.380 nan 0.000 0.552 28 G N -1.768 106.691 108.800 -0.569 0.000 2.434 28 G HA2 0.006 3.966 3.960 -0.000 0.000 0.671 28 G HA3 0.006 3.966 3.960 -0.000 0.000 0.671 28 G C -3.156 171.478 174.900 -0.443 0.000 1.280 28 G CA -0.416 44.145 45.100 -0.898 0.000 0.975 28 G HN 0.327 nan 8.290 nan 0.000 0.510 29 P HA 0.518 nan 4.420 nan 0.000 0.277 29 P C -1.111 175.968 177.300 -0.368 0.000 1.240 29 P CA -0.174 62.744 63.100 -0.303 0.000 0.798 29 P CB 0.468 32.096 31.700 -0.120 0.000 0.979 30 Y N 1.665 122.012 120.300 0.080 0.000 2.342 30 Y HA 0.253 4.803 4.550 -0.000 0.000 0.334 30 Y C -0.506 175.440 175.900 0.076 0.000 1.067 30 Y CA -1.775 56.396 58.100 0.119 0.000 1.128 30 Y CB 0.768 39.342 38.460 0.190 0.000 1.200 30 Y HN 0.355 nan 8.280 nan 0.000 0.464 31 P HA -0.137 nan 4.420 nan 0.000 0.220 31 P C -0.711 176.463 177.300 -0.209 0.000 1.148 31 P CA 1.483 64.586 63.100 0.005 0.000 0.803 31 P CB 0.337 32.072 31.700 0.058 0.000 0.782 32 Y N -1.366 119.032 120.300 0.162 0.000 2.524 32 Y HA 0.304 4.854 4.550 -0.000 0.000 0.344 32 Y C 1.599 177.563 175.900 0.106 0.000 1.012 32 Y CA -0.911 57.257 58.100 0.113 0.000 1.068 32 Y CB 0.881 39.395 38.460 0.090 0.000 1.249 32 Y HN -0.357 nan 8.280 nan 0.000 0.468 33 N N 0.276 119.119 118.700 0.238 0.000 2.409 33 N HA -0.063 4.677 4.740 -0.000 0.000 0.179 33 N C 1.464 177.040 175.510 0.109 0.000 1.032 33 N CA 1.029 54.168 53.050 0.148 0.000 0.898 33 N CB 0.196 38.751 38.487 0.114 0.000 0.971 33 N HN 0.513 nan 8.380 nan 0.000 0.441 34 R N 0.202 120.773 120.500 0.119 0.000 2.236 34 R HA 0.015 4.355 4.340 -0.000 0.000 0.208 34 R C -0.581 175.695 176.300 -0.041 0.000 1.036 34 R CA 0.270 56.395 56.100 0.041 0.000 1.001 34 R CB -0.201 30.122 30.300 0.039 0.000 0.896 34 R HN 0.295 nan 8.270 nan 0.000 0.464 35 D N 0.167 120.552 120.400 -0.024 0.000 2.450 35 D HA 0.096 4.736 4.640 -0.000 0.000 0.247 35 D C 1.115 177.135 176.300 -0.467 0.000 1.162 35 D CA 1.164 55.032 54.000 -0.219 0.000 0.879 35 D CB 0.844 41.593 40.800 -0.085 0.000 1.163 35 D HN 0.388 nan 8.370 nan 0.000 0.472 36 G N 0.923 109.187 108.800 -0.894 0.000 2.179 36 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.220 36 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.220 36 G C 0.410 175.128 174.900 -0.303 0.000 0.990 36 G CA 0.129 44.726 45.100 -0.838 0.000 0.646 36 G HN 0.730 nan 8.290 nan 0.000 0.517 37 V N -0.571 119.207 119.914 -0.227 0.000 2.834 37 V HA 0.764 4.884 4.120 -0.000 0.000 0.301 37 V C 1.312 177.363 176.094 -0.072 0.000 1.066 37 V CA -0.750 61.510 62.300 -0.067 0.000 1.052 37 V CB 1.577 33.369 31.823 -0.052 0.000 1.021 37 V HN 0.717 nan 8.190 nan 0.000 0.480 38 V N 4.101 123.950 119.914 -0.108 0.000 2.720 38 V HA 0.006 4.126 4.120 -0.000 0.000 0.307 38 V C 0.131 176.151 176.094 -0.122 0.000 1.071 38 V CA 0.549 62.679 62.300 -0.283 0.000 1.199 38 V CB -0.220 31.448 31.823 -0.259 0.000 0.900 38 V HN 0.842 nan 8.190 nan 0.000 0.494 39 F N 3.761 123.564 119.950 -0.246 0.000 2.391 39 F HA 0.400 4.927 4.527 -0.000 0.000 0.359 39 F C 1.056 176.749 175.800 -0.178 0.000 1.122 39 F CA -0.449 57.416 58.000 -0.224 0.000 1.120 39 F CB 1.315 40.178 39.000 -0.228 0.000 1.142 39 F HN 0.603 nan 8.300 nan 0.000 0.483 40 E N 2.420 122.134 120.200 -0.810 0.000 2.216 40 E HA -0.123 4.226 4.350 -0.000 0.000 0.192 40 E C 0.725 176.916 176.600 -0.681 0.000 0.988 40 E CA 0.938 56.993 56.400 -0.575 0.000 0.834 40 E CB -0.096 29.373 29.700 -0.386 0.000 0.772 40 E HN 0.719 nan 8.360 nan 0.000 0.479 41 N N -0.134 117.782 118.700 -1.308 0.000 2.776 41 N HA -0.252 4.488 4.740 -0.000 0.000 0.249 41 N C 0.081 175.352 175.510 -0.398 0.000 1.111 41 N CA 0.892 53.433 53.050 -0.847 0.000 0.711 41 N CB -0.835 37.369 38.487 -0.472 0.000 1.065 41 N HN 0.205 nan 8.380 nan 0.000 0.556 42 R N -0.305 119.972 120.500 -0.372 0.000 2.081 42 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 42 R C 1.239 177.464 176.300 -0.125 0.000 1.131 42 R CA 1.663 57.642 56.100 -0.201 0.000 0.960 42 R CB -0.237 29.961 30.300 -0.170 0.000 0.856 42 R HN 0.330 nan 8.270 nan 0.000 0.436 43 E N 0.692 120.831 120.200 -0.102 0.000 2.418 43 E HA -0.029 4.321 4.350 -0.000 0.000 0.197 43 E C 0.204 176.793 176.600 -0.018 0.000 1.026 43 E CA 0.340 56.720 56.400 -0.033 0.000 0.862 43 E CB 0.172 29.880 29.700 0.013 0.000 0.799 43 E HN 0.159 nan 8.360 nan 0.000 0.518 44 S N -0.142 115.526 115.700 -0.052 0.000 3.628 44 S HA -0.261 4.208 4.470 -0.000 0.000 0.373 44 S C 0.729 175.322 174.600 -0.012 0.000 0.968 44 S CA 0.571 58.738 58.200 -0.055 0.000 1.215 44 S CB -0.951 62.218 63.200 -0.052 0.000 0.912 44 S HN 0.385 nan 8.310 nan 0.000 0.495 45 R N -0.093 120.440 120.500 0.055 0.000 2.276 45 R HA 0.242 4.582 4.340 -0.000 0.000 0.196 45 R C 0.790 177.068 176.300 -0.037 0.000 0.961 45 R CA 0.451 56.618 56.100 0.112 0.000 1.024 45 R CB 0.133 30.635 30.300 0.338 0.000 0.940 45 R HN 0.458 nan 8.270 nan 0.000 0.480 46 L N 1.645 122.718 121.223 -0.250 0.000 2.334 46 L HA 0.420 4.760 4.340 -0.000 0.000 0.272 46 L C -2.278 174.469 176.870 -0.205 0.000 1.020 46 L CA -2.696 51.848 54.840 -0.494 0.000 0.812 46 L CB 1.366 42.746 42.059 -1.132 0.000 1.264 46 L HN -0.322 nan 8.230 nan 0.000 0.439 47 P HA -0.101 nan 4.420 nan 0.000 0.263 47 P C -0.861 176.486 177.300 0.077 0.000 1.175 47 P CA -0.009 63.123 63.100 0.053 0.000 0.761 47 P CB 0.314 32.095 31.700 0.135 0.000 0.794 48 K N 4.200 124.613 120.400 0.021 0.000 2.436 48 K HA 0.057 4.377 4.320 -0.000 0.000 0.282 48 K C 0.083 176.664 176.600 -0.032 0.000 1.044 48 K CA 0.784 57.074 56.287 0.006 0.000 1.028 48 K CB 0.018 32.508 32.500 -0.018 0.000 0.919 48 K HN 0.183 nan 8.250 nan 0.000 0.474 49 K N 2.268 122.651 120.400 -0.028 0.000 2.263 49 K HA 0.519 4.839 4.320 -0.000 0.000 0.249 49 K C 0.087 176.613 176.600 -0.123 0.000 1.076 49 K CA -0.696 55.462 56.287 -0.216 0.000 0.884 49 K CB 1.182 33.301 32.500 -0.635 0.000 1.394 49 K HN 0.728 nan 8.250 nan 0.000 0.476 50 G N 0.345 109.053 108.800 -0.153 0.000 2.525 50 G HA2 0.150 4.110 3.960 -0.000 0.000 0.287 50 G HA3 0.150 4.110 3.960 -0.000 0.000 0.287 50 G C -0.401 174.489 174.900 -0.016 0.000 1.350 50 G CA -0.604 44.459 45.100 -0.062 0.000 1.039 50 G HN 0.484 nan 8.290 nan 0.000 0.513 51 N N 0.418 119.110 118.700 -0.013 0.000 2.414 51 N HA 0.164 4.904 4.740 -0.000 0.000 0.268 51 N C 1.161 176.672 175.510 0.002 0.000 1.286 51 N CA 1.214 54.256 53.050 -0.014 0.000 0.896 51 N CB 0.895 39.371 38.487 -0.017 0.000 1.093 51 N HN 1.144 nan 8.380 nan 0.000 0.480 52 G N 1.457 110.243 108.800 -0.024 0.000 2.148 52 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.254 52 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.254 52 G C 0.574 175.468 174.900 -0.009 0.000 0.981 52 G CA 0.370 45.437 45.100 -0.056 0.000 0.670 52 G HN 0.657 nan 8.290 nan 0.000 0.528 53 Y N 0.094 120.300 120.300 -0.156 0.000 2.181 53 Y HA 0.223 4.773 4.550 -0.000 0.000 0.288 53 Y C 1.353 177.095 175.900 -0.263 0.000 1.146 53 Y CA 1.559 59.496 58.100 -0.272 0.000 1.164 53 Y CB -0.002 38.167 38.460 -0.485 0.000 0.982 53 Y HN 0.396 nan 8.280 nan 0.000 0.515 54 Y N 0.180 120.532 120.300 0.086 0.000 2.387 54 Y HA 0.416 4.966 4.550 -0.000 0.000 0.330 54 Y C -0.112 175.683 175.900 -0.175 0.000 1.133 54 Y CA -0.811 57.343 58.100 0.089 0.000 1.152 54 Y CB 0.918 39.525 38.460 0.245 0.000 1.215 54 Y HN -0.074 nan 8.280 nan 0.000 0.466 55 H N 0.854 120.076 119.070 0.253 0.000 2.895 55 H HA 0.318 4.874 4.556 -0.000 0.000 0.373 55 H C -1.290 174.028 175.328 -0.016 0.000 1.174 55 H CA -1.106 54.980 56.048 0.064 0.000 1.144 55 H CB 2.554 32.318 29.762 0.003 0.000 1.793 55 H HN 0.709 nan 8.280 nan 0.000 0.551 56 E N 1.432 121.514 120.200 -0.198 0.000 2.238 56 E HA 0.589 4.939 4.350 -0.000 0.000 0.267 56 E C -1.516 174.713 176.600 -0.619 0.000 0.887 56 E CA -0.703 55.582 56.400 -0.191 0.000 0.769 56 E CB 1.844 31.552 29.700 0.013 0.000 1.187 56 E HN 0.217 nan 8.360 nan 0.000 0.416 57 F N 0.490 120.484 119.950 0.074 0.000 2.565 57 F HA 0.376 4.903 4.527 -0.000 0.000 0.313 57 F C -0.013 175.839 175.800 0.085 0.000 1.091 57 F CA -1.094 56.929 58.000 0.038 0.000 0.915 57 F CB 2.488 41.513 39.000 0.041 0.000 1.208 57 F HN 0.318 nan 8.300 nan 0.000 0.453 58 T N 2.456 117.153 114.554 0.239 0.000 2.916 58 T HA 0.307 4.657 4.350 -0.000 0.000 0.303 58 T C -0.141 174.710 174.700 0.252 0.000 1.025 58 T CA -0.273 61.938 62.100 0.184 0.000 1.142 58 T CB 0.675 69.641 68.868 0.162 0.000 0.947 58 T HN 0.279 nan 8.240 nan 0.000 0.544 59 V N 4.670 124.712 119.914 0.214 0.000 2.370 59 V HA 0.183 4.303 4.120 -0.000 0.000 0.279 59 V C 0.428 176.640 176.094 0.195 0.000 1.029 59 V CA -0.838 61.612 62.300 0.250 0.000 0.870 59 V CB 1.557 33.616 31.823 0.393 0.000 0.984 59 V HN 0.751 nan 8.190 nan 0.000 0.451 60 V N 5.004 125.032 119.914 0.191 0.000 2.557 60 V HA 0.026 4.146 4.120 -0.000 0.000 0.301 60 V C 0.824 176.999 176.094 0.136 0.000 1.026 60 V CA 0.435 62.834 62.300 0.165 0.000 1.137 60 V CB 0.651 32.567 31.823 0.154 0.000 0.917 60 V HN 0.975 nan 8.190 nan 0.000 0.484 61 T N 8.741 123.361 114.554 0.110 0.000 2.771 61 T HA 0.244 4.594 4.350 -0.000 0.000 0.291 61 T C -1.448 173.298 174.700 0.076 0.000 0.954 61 T CA -0.991 61.162 62.100 0.089 0.000 1.045 61 T CB 1.512 70.416 68.868 0.060 0.000 0.917 61 T HN 0.522 nan 8.240 nan 0.000 0.484 62 P HA -0.096 nan 4.420 nan 0.000 0.216 62 P C 1.753 179.080 177.300 0.045 0.000 1.150 62 P CA 0.851 63.982 63.100 0.052 0.000 0.843 62 P CB -0.018 31.708 31.700 0.043 0.000 0.787 63 G N -1.302 107.522 108.800 0.040 0.000 2.448 63 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.218 63 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.218 63 G C 0.779 175.701 174.900 0.037 0.000 1.135 63 G CA 0.160 45.279 45.100 0.033 0.000 0.784 63 G HN 0.292 nan 8.290 nan 0.000 0.543 64 S N 0.425 116.153 115.700 0.047 0.000 2.545 64 S HA 0.232 4.701 4.470 -0.000 0.000 0.275 64 S C 1.127 175.768 174.600 0.069 0.000 1.299 64 S CA -0.231 57.998 58.200 0.049 0.000 1.048 64 S CB 0.757 63.984 63.200 0.046 0.000 0.938 64 S HN 0.554 nan 8.310 nan 0.000 0.496 65 N N 2.184 120.922 118.700 0.064 0.000 2.203 65 N HA 0.094 4.834 4.740 -0.000 0.000 0.207 65 N C -0.338 175.240 175.510 0.113 0.000 1.130 65 N CA -0.418 52.683 53.050 0.085 0.000 0.861 65 N CB 0.282 38.804 38.487 0.059 0.000 1.005 65 N HN 0.592 nan 8.380 nan 0.000 0.507 66 D N -0.583 119.868 120.400 0.086 0.000 2.414 66 D HA 0.228 4.868 4.640 -0.000 0.000 0.241 66 D C 0.471 176.773 176.300 0.003 0.000 1.008 66 D CA -0.761 53.276 54.000 0.062 0.000 1.001 66 D CB 1.644 42.444 40.800 0.001 0.000 1.277 66 D HN -0.143 nan 8.370 nan 0.000 0.538 67 R N -0.104 120.268 120.500 -0.213 0.000 2.154 67 R HA -0.038 4.302 4.340 -0.000 0.000 0.248 67 R C 1.328 177.532 176.300 -0.160 0.000 1.155 67 R CA 1.802 57.644 56.100 -0.431 0.000 0.979 67 R CB -0.806 29.135 30.300 -0.599 0.000 0.869 67 R HN 0.789 nan 8.270 nan 0.000 0.452 68 G N -1.669 107.070 108.800 -0.102 0.000 2.698 68 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.233 68 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.233 68 G C 0.548 175.399 174.900 -0.082 0.000 1.352 68 G CA 0.144 45.203 45.100 -0.068 0.000 0.879 68 G HN 0.306 nan 8.290 nan 0.000 0.567 69 T N -2.027 112.476 114.554 -0.085 0.000 3.037 69 T HA 0.231 4.581 4.350 -0.000 0.000 0.252 69 T C 1.150 175.723 174.700 -0.212 0.000 1.073 69 T CA 0.978 63.008 62.100 -0.116 0.000 1.091 69 T CB 0.055 68.843 68.868 -0.133 0.000 0.935 69 T HN 0.805 nan 8.240 nan 0.000 0.488 70 R N 1.998 122.401 120.500 -0.161 0.000 2.489 70 R HA 0.505 4.845 4.340 -0.000 0.000 0.287 70 R C -0.041 176.181 176.300 -0.130 0.000 1.053 70 R CA -0.207 55.764 56.100 -0.214 0.000 1.036 70 R CB 0.407 30.734 30.300 0.046 0.000 0.966 70 R HN 0.205 nan 8.270 nan 0.000 0.432 71 R N 1.683 122.056 120.500 -0.212 0.000 2.837 71 R HA 0.488 4.827 4.340 -0.000 0.000 0.271 71 R C -1.027 175.393 176.300 0.200 0.000 0.993 71 R CA -1.144 54.958 56.100 0.003 0.000 0.931 71 R CB 2.092 32.346 30.300 -0.077 0.000 1.206 71 R HN 0.283 nan 8.270 nan 0.000 0.474 72 V N 1.693 121.804 119.914 0.328 0.000 2.513 72 V HA 0.424 4.543 4.120 -0.000 0.000 0.299 72 V C -0.317 176.010 176.094 0.389 0.000 1.035 72 V CA -0.767 61.767 62.300 0.390 0.000 0.889 72 V CB 2.163 34.194 31.823 0.346 0.000 0.988 72 V HN 0.400 nan 8.190 nan 0.000 0.440 73 V N 4.032 124.147 119.914 0.336 0.000 2.495 73 V HA 0.587 4.707 4.120 -0.000 0.000 0.298 73 V C 0.272 176.603 176.094 0.395 0.000 1.031 73 V CA -0.432 62.027 62.300 0.265 0.000 0.871 73 V CB 2.244 33.967 31.823 -0.167 0.000 0.988 73 V HN 1.033 nan 8.190 nan 0.000 0.432 74 T N 1.692 116.509 114.554 0.438 0.000 2.945 74 T HA 0.839 5.189 4.350 -0.000 0.000 0.286 74 T C 0.148 175.055 174.700 0.344 0.000 1.025 74 T CA -0.360 61.941 62.100 0.334 0.000 1.039 74 T CB 1.958 70.981 68.868 0.259 0.000 1.068 74 T HN 0.895 nan 8.240 nan 0.000 0.497 75 G N -0.595 108.291 108.800 0.144 0.000 2.644 75 G HA2 0.548 4.508 3.960 -0.000 0.000 0.307 75 G HA3 0.548 4.508 3.960 -0.000 0.000 0.307 75 G C 0.927 175.454 174.900 -0.621 0.000 1.250 75 G CA -0.574 44.358 45.100 -0.280 0.000 0.996 75 G HN 1.008 nan 8.290 nan 0.000 0.489 76 G N -1.321 106.530 108.800 -1.582 0.000 2.501 76 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.220 76 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.220 76 G C 0.633 175.108 174.900 -0.709 0.000 1.114 76 G CA 0.838 45.257 45.100 -1.136 0.000 0.757 76 G HN 0.442 nan 8.290 nan 0.000 0.559 77 Y N -0.577 119.583 120.300 -0.234 0.000 2.660 77 Y HA 0.410 4.960 4.550 -0.000 0.000 0.254 77 Y C 1.645 177.514 175.900 -0.052 0.000 1.176 77 Y CA -0.671 57.394 58.100 -0.058 0.000 1.195 77 Y CB 0.606 39.092 38.460 0.043 0.000 1.190 77 Y HN 0.199 nan 8.280 nan 0.000 0.535 78 G N 0.433 109.241 108.800 0.013 0.000 2.137 78 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.237 78 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.237 78 G C -0.187 174.712 174.900 -0.003 0.000 1.002 78 G CA -0.266 44.834 45.100 0.001 0.000 0.702 78 G HN 0.325 nan 8.290 nan 0.000 0.515 79 E N 0.248 120.459 120.200 0.018 0.000 2.442 79 E HA 0.423 4.772 4.350 -0.000 0.000 0.262 79 E C 0.613 177.121 176.600 -0.153 0.000 1.004 79 E CA 0.739 57.090 56.400 -0.081 0.000 0.928 79 E CB 0.418 30.153 29.700 0.058 0.000 0.937 79 E HN 0.576 nan 8.360 nan 0.000 0.446 80 Q N 1.733 121.327 119.800 -0.343 0.000 2.321 80 Q HA 0.432 4.771 4.340 -0.000 0.000 0.270 80 Q C -1.388 174.396 176.000 -0.359 0.000 1.032 80 Q CA -0.605 55.084 55.803 -0.190 0.000 0.784 80 Q CB 1.453 30.143 28.738 -0.079 0.000 1.264 80 Q HN 0.501 nan 8.270 nan 0.000 0.448 81 Y N 0.909 121.302 120.300 0.155 0.000 2.462 81 Y HA 0.425 4.975 4.550 -0.000 0.000 0.346 81 Y C -0.852 175.254 175.900 0.343 0.000 0.976 81 Y CA -0.878 57.337 58.100 0.191 0.000 1.044 81 Y CB 1.656 40.115 38.460 -0.001 0.000 1.230 81 Y HN 0.604 nan 8.280 nan 0.000 0.455 82 W N 3.276 124.770 121.300 0.323 0.000 2.520 82 W HA 0.650 5.310 4.660 -0.000 0.000 0.323 82 W C -1.356 175.305 176.519 0.237 0.000 1.062 82 W CA -0.802 56.681 57.345 0.230 0.000 1.215 82 W CB 2.056 31.594 29.460 0.129 0.000 1.340 82 W HN 0.482 nan 8.180 nan 0.000 0.516 83 S N 7.162 122.526 115.700 -0.561 0.000 2.707 83 S HA 0.382 4.852 4.470 -0.000 0.000 0.303 83 S C -1.703 172.099 174.600 -1.330 0.000 1.132 83 S CA -1.524 56.127 58.200 -0.915 0.000 1.046 83 S CB 1.902 64.643 63.200 -0.765 0.000 1.004 83 S HN 0.441 nan 8.310 nan 0.000 0.483 84 P HA 0.199 nan 4.420 nan 0.000 0.249 84 P C -0.378 176.650 177.300 -0.453 0.000 1.229 84 P CA 0.428 63.029 63.100 -0.832 0.000 0.788 84 P CB -0.222 31.241 31.700 -0.395 0.000 1.072 85 D N -2.712 117.408 120.400 -0.467 0.000 2.908 85 D HA 0.017 4.657 4.640 -0.000 0.000 0.361 85 D C 0.135 176.252 176.300 -0.305 0.000 1.416 85 D CA -0.860 52.956 54.000 -0.306 0.000 0.796 85 D CB -1.551 39.106 40.800 -0.238 0.000 1.185 85 D HN 0.044 nan 8.370 nan 0.000 0.451 86 H N 1.675 120.405 119.070 -0.567 0.000 2.592 86 H HA -0.294 4.262 4.556 -0.000 0.000 0.323 86 H C -0.621 174.301 175.328 -0.677 0.000 1.117 86 H CA 1.298 56.899 56.048 -0.745 0.000 1.120 86 H CB -1.261 28.251 29.762 -0.415 0.000 1.561 86 H HN 0.497 nan 8.280 nan 0.000 0.409 87 Y N -3.564 116.435 120.300 -0.502 0.000 4.032 87 Y HA -0.324 4.226 4.550 -0.000 0.000 0.230 87 Y C 1.464 177.106 175.900 -0.430 0.000 1.202 87 Y CA 1.008 58.721 58.100 -0.644 0.000 1.878 87 Y CB -2.132 36.158 38.460 -0.284 0.000 1.586 87 Y HN 0.476 nan 8.280 nan 0.000 0.673 88 A N -0.589 122.058 122.820 -0.289 0.000 1.935 88 A HA 0.253 4.573 4.320 -0.000 0.000 0.214 88 A C 1.415 178.863 177.584 -0.226 0.000 1.178 88 A CA 1.613 53.540 52.037 -0.182 0.000 0.640 88 A CB 0.031 18.948 19.000 -0.138 0.000 0.825 88 A HN 0.759 nan 8.150 nan 0.000 0.447 89 T N -3.963 110.376 114.554 -0.358 0.000 2.906 89 T HA 0.684 5.034 4.350 -0.000 0.000 0.295 89 T C -0.952 173.423 174.700 -0.542 0.000 1.075 89 T CA -0.697 61.223 62.100 -0.300 0.000 1.005 89 T CB 1.338 70.111 68.868 -0.158 0.000 1.136 89 T HN 0.054 nan 8.240 nan 0.000 0.498 90 F N 0.687 120.605 119.950 -0.052 0.000 2.532 90 F HA 0.551 5.078 4.527 -0.000 0.000 0.321 90 F C 0.521 176.362 175.800 0.069 0.000 1.089 90 F CA -0.898 57.086 58.000 -0.026 0.000 0.926 90 F CB 2.517 41.487 39.000 -0.050 0.000 1.168 90 F HN 0.520 nan 8.300 nan 0.000 0.459 91 Q N 1.584 121.595 119.800 0.352 0.000 2.309 91 Q HA 0.287 4.626 4.340 -0.000 0.000 0.264 91 Q C -0.967 175.285 176.000 0.421 0.000 1.008 91 Q CA -0.939 55.078 55.803 0.357 0.000 0.853 91 Q CB 2.704 31.679 28.738 0.395 0.000 1.314 91 Q HN 0.565 nan 8.270 nan 0.000 0.448 92 E N 2.524 122.921 120.200 0.329 0.000 2.259 92 E HA 0.229 4.578 4.350 -0.000 0.000 0.281 92 E C -0.934 175.737 176.600 0.117 0.000 1.027 92 E CA -0.347 56.199 56.400 0.245 0.000 0.838 92 E CB 0.715 30.548 29.700 0.221 0.000 1.066 92 E HN 0.457 nan 8.360 nan 0.000 0.401 93 I N 3.757 124.338 120.570 0.018 0.000 2.371 93 I HA 0.063 4.233 4.170 -0.000 0.000 0.290 93 I C 0.040 176.139 176.117 -0.030 0.000 1.028 93 I CA -0.318 60.985 61.300 0.006 0.000 1.345 93 I CB 0.945 38.944 38.000 -0.003 0.000 1.407 93 I HN 0.452 nan 8.210 nan 0.000 0.501 94 D N 9.385 129.778 120.400 -0.011 0.000 2.396 94 D HA 0.205 4.845 4.640 -0.000 0.000 0.225 94 D C -1.691 174.594 176.300 -0.024 0.000 1.121 94 D CA -2.313 51.679 54.000 -0.014 0.000 0.853 94 D CB 1.381 42.181 40.800 -0.000 0.000 1.043 94 D HN 0.242 nan 8.370 nan 0.000 0.500 95 P HA 0.063 nan 4.420 nan 0.000 0.245 95 P C 0.549 177.833 177.300 -0.026 0.000 1.212 95 P CA 0.185 63.266 63.100 -0.032 0.000 0.774 95 P CB 0.392 32.072 31.700 -0.034 0.000 0.999 96 R N -0.763 119.724 120.500 -0.021 0.000 2.334 96 R HA 0.174 4.514 4.340 -0.000 0.000 0.212 96 R C 1.036 177.326 176.300 -0.017 0.000 0.897 96 R CA 0.220 56.310 56.100 -0.017 0.000 1.056 96 R CB -0.050 30.243 30.300 -0.012 0.000 1.046 96 R HN 0.338 nan 8.270 nan 0.000 0.513 97 c N 0.000 118.589 118.600 -0.019 0.000 2.653 97 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 97 c CA 0.000 56.318 56.329 -0.019 0.000 1.963 97 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 97 c HN 0.000 nan 8.230 nan 0.000 0.568