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 3mgo_1_H 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 0.000 176.304 176.300 0.007 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1 I N 0.530 121.090 120.570 -0.017 0.000 2.692 1 I HA 0.329 4.921 4.170 0.704 0.000 0.284 1 I C -0.794 175.352 176.117 0.048 0.000 1.159 1 I CA 0.763 62.055 61.300 -0.013 0.000 1.423 1 I CB 0.526 38.480 38.000 -0.077 0.000 1.380 1 I HN 0.639 nan 8.210 nan 0.000 0.580 2 Q N 5.894 125.749 119.800 0.091 0.000 2.285 2 Q HA 0.581 5.344 4.340 0.704 0.000 0.269 2 Q C -1.272 174.845 176.000 0.196 0.000 1.030 2 Q CA -0.787 55.128 55.803 0.187 0.000 0.788 2 Q CB 2.410 31.243 28.738 0.159 0.000 1.266 2 Q HN 0.670 nan 8.270 nan 0.000 0.438 3 R N 0.899 121.566 120.500 0.279 0.000 2.494 3 R HA 0.440 5.202 4.340 0.704 0.000 0.305 3 R C -0.438 175.987 176.300 0.209 0.000 0.959 3 R CA -0.692 55.535 56.100 0.212 0.000 0.864 3 R CB 2.108 32.518 30.300 0.183 0.000 1.159 3 R HN 0.388 nan 8.270 nan 0.000 0.446 4 T N 4.116 118.752 114.554 0.137 0.000 2.884 4 T HA 0.227 4.999 4.350 0.704 0.000 0.298 4 T C -2.084 172.636 174.700 0.034 0.000 0.998 4 T CA -1.624 60.520 62.100 0.073 0.000 1.124 4 T CB 0.598 69.512 68.868 0.077 0.000 0.931 4 T HN 0.336 nan 8.240 nan 0.000 0.531 5 P HA 0.209 nan 4.420 nan 0.000 0.271 5 P C -0.671 176.644 177.300 0.024 0.000 1.220 5 P CA -0.307 62.795 63.100 0.003 0.000 0.768 5 P CB 0.571 32.102 31.700 -0.281 0.000 0.848 6 K N 3.086 123.530 120.400 0.073 0.000 2.237 6 K HA 0.474 5.217 4.320 0.704 0.000 0.270 6 K C 0.168 176.800 176.600 0.053 0.000 1.015 6 K CA -0.392 55.932 56.287 0.062 0.000 0.949 6 K CB 0.560 33.106 32.500 0.077 0.000 0.976 6 K HN 0.458 nan 8.250 nan 0.000 0.472 7 I N 2.066 122.679 120.570 0.071 0.000 2.533 7 I HA 0.198 4.790 4.170 0.704 0.000 0.290 7 I C -0.723 175.491 176.117 0.160 0.000 1.056 7 I CA -0.721 60.633 61.300 0.091 0.000 1.057 7 I CB 2.009 40.037 38.000 0.047 0.000 1.240 7 I HN 0.409 nan 8.210 nan 0.000 0.423 8 Q N 5.376 125.331 119.800 0.259 0.000 2.304 8 Q HA 0.567 5.329 4.340 0.704 0.000 0.270 8 Q C -1.392 174.880 176.000 0.454 0.000 1.035 8 Q CA -0.804 55.209 55.803 0.350 0.000 0.781 8 Q CB 3.535 32.499 28.738 0.375 0.000 1.261 8 Q HN 0.416 nan 8.270 nan 0.000 0.444 9 V N 3.647 123.798 119.914 0.394 0.000 2.398 9 V HA 0.630 5.172 4.120 0.704 0.000 0.286 9 V C -0.862 175.541 176.094 0.516 0.000 1.026 9 V CA -0.651 61.841 62.300 0.321 0.000 0.868 9 V CB 0.041 32.015 31.823 0.251 0.000 0.982 9 V HN 0.748 nan 8.190 nan 0.000 0.443 10 Y N 1.579 121.991 120.300 0.186 0.000 2.713 10 Y HA 0.761 5.726 4.550 0.692 0.000 0.335 10 Y C -0.324 175.609 175.900 0.054 0.000 1.222 10 Y CA -1.271 56.979 58.100 0.250 0.000 1.061 10 Y CB 0.899 39.479 38.460 0.201 0.000 1.314 10 Y HN 0.565 nan 8.280 nan 0.000 0.453 11 S N 0.856 116.721 115.700 0.274 0.000 2.654 11 S HA 0.446 5.338 4.470 0.704 0.000 0.283 11 S C 0.781 175.509 174.600 0.214 0.000 1.180 11 S CA -0.506 57.782 58.200 0.147 0.000 1.021 11 S CB 2.162 65.541 63.200 0.298 0.000 1.018 11 S HN 1.035 nan 8.310 nan 0.000 0.532 12 R N 0.646 121.224 120.500 0.130 0.000 2.075 12 R HA -0.042 4.720 4.340 0.704 0.000 0.232 12 R C 0.162 176.351 176.300 -0.186 0.000 1.126 12 R CA 1.137 57.215 56.100 -0.038 0.000 0.963 12 R CB -0.168 30.059 30.300 -0.121 0.000 0.858 12 R HN 0.788 nan 8.270 nan 0.000 0.435 13 H N -0.414 118.751 119.070 0.157 0.000 2.710 13 H HA 0.329 5.310 4.556 0.708 0.000 0.361 13 H C -2.343 173.075 175.328 0.150 0.000 1.175 13 H CA -2.638 53.484 56.048 0.123 0.000 1.206 13 H CB 1.303 31.118 29.762 0.089 0.000 1.750 13 H HN 0.019 nan 8.280 nan 0.000 0.553 14 P HA -0.007 nan 4.420 nan 0.000 0.261 14 P C -0.543 176.882 177.300 0.209 0.000 1.183 14 P CA 0.061 63.284 63.100 0.204 0.000 0.761 14 P CB 0.127 31.913 31.700 0.143 0.000 0.785 15 A N 4.299 127.277 122.820 0.264 0.000 2.524 15 A HA 0.111 4.853 4.320 0.704 0.000 0.250 15 A C 0.213 177.891 177.584 0.157 0.000 1.078 15 A CA 0.269 52.470 52.037 0.274 0.000 0.761 15 A CB -0.298 19.002 19.000 0.500 0.000 1.012 15 A HN 0.549 nan 8.150 nan 0.000 0.500 16 E N 2.785 123.039 120.200 0.089 0.000 2.241 16 E HA 0.173 4.946 4.350 0.704 0.000 0.263 16 E C -1.099 175.514 176.600 0.021 0.000 0.882 16 E CA -1.104 55.325 56.400 0.049 0.000 0.769 16 E CB 1.248 30.961 29.700 0.022 0.000 1.185 16 E HN 0.688 nan 8.360 nan 0.000 0.415 17 N N 1.270 119.994 118.700 0.040 0.000 2.357 17 N HA 0.023 5.185 4.740 0.704 0.000 0.257 17 N C 1.110 176.617 175.510 -0.004 0.000 1.250 17 N CA 1.503 54.572 53.050 0.031 0.000 0.862 17 N CB 0.887 39.401 38.487 0.047 0.000 1.066 17 N HN 0.952 nan 8.380 nan 0.000 0.468 18 G N 1.266 110.051 108.800 -0.025 0.000 2.176 18 G HA2 -0.297 4.085 3.960 0.704 0.000 0.253 18 G HA3 -0.297 4.085 3.960 0.704 0.000 0.253 18 G C -0.127 174.734 174.900 -0.065 0.000 0.979 18 G CA 0.137 45.215 45.100 -0.037 0.000 0.641 18 G HN 0.557 nan 8.290 nan 0.000 0.530 19 K N 1.494 121.840 120.400 -0.090 0.000 2.274 19 K HA 0.543 5.286 4.320 0.704 0.000 0.262 19 K C 0.633 177.128 176.600 -0.174 0.000 0.961 19 K CA 0.070 56.293 56.287 -0.107 0.000 0.833 19 K CB 1.705 34.157 32.500 -0.080 0.000 1.102 19 K HN 0.420 nan 8.250 nan 0.000 0.436 20 S N 2.724 118.327 115.700 -0.162 0.000 2.558 20 S HA 0.081 4.973 4.470 0.704 0.000 0.288 20 S C 0.144 174.629 174.600 -0.192 0.000 1.318 20 S CA -0.317 57.760 58.200 -0.204 0.000 1.056 20 S CB 0.487 63.602 63.200 -0.142 0.000 0.853 20 S HN 0.716 nan 8.310 nan 0.000 0.505 21 N N -0.031 118.512 118.700 -0.262 0.000 3.106 21 N HA 0.497 5.659 4.740 0.704 0.000 0.253 21 N C -2.192 173.316 175.510 -0.004 0.000 1.506 21 N CA -0.760 52.257 53.050 -0.055 0.000 0.876 21 N CB 1.064 39.436 38.487 -0.190 0.000 1.452 21 N HN 0.571 nan 8.380 nan 0.000 0.542 22 F N 0.962 121.042 119.950 0.216 0.000 2.482 22 F HA 0.494 5.448 4.527 0.710 0.000 0.331 22 F C 0.089 175.953 175.800 0.107 0.000 1.115 22 F CA -0.762 57.359 58.000 0.201 0.000 0.955 22 F CB 1.477 40.521 39.000 0.074 0.000 1.136 22 F HN 0.231 nan 8.300 nan 0.000 0.452 23 L N 5.352 126.516 121.223 -0.098 0.000 2.260 23 L HA 0.481 5.243 4.340 0.704 0.000 0.289 23 L C -0.827 175.841 176.870 -0.337 0.000 1.057 23 L CA -0.151 54.281 54.840 -0.680 0.000 0.811 23 L CB 0.013 41.176 42.059 -1.492 0.000 1.184 23 L HN 0.436 nan 8.230 nan 0.000 0.429 24 N N 3.805 122.246 118.700 -0.431 0.000 2.405 24 N HA 0.410 5.572 4.740 0.704 0.000 0.299 24 N C -1.332 173.964 175.510 -0.356 0.000 1.075 24 N CA -0.336 52.472 53.050 -0.404 0.000 0.884 24 N CB 1.834 39.837 38.487 -0.806 0.000 1.194 24 N HN 0.629 nan 8.380 nan 0.000 0.491 25 c N 3.511 122.079 118.600 -0.053 0.000 2.356 25 c HA 0.403 5.395 4.570 0.704 0.000 0.324 25 c C -1.059 173.203 174.090 0.286 0.000 1.167 25 c CA -0.768 55.609 56.329 0.081 0.000 1.420 25 c CB -1.299 41.235 42.510 0.039 0.000 2.036 25 c HN 0.667 nan 8.230 nan 0.000 0.435 26 Y N 6.638 127.079 120.300 0.235 0.000 2.404 26 Y HA 0.556 5.478 4.550 0.620 0.000 0.344 26 Y C 0.032 176.094 175.900 0.270 0.000 0.970 26 Y CA -0.520 57.769 58.100 0.315 0.000 1.180 26 Y CB 1.165 39.872 38.460 0.412 0.000 1.138 26 Y HN 0.665 nan 8.280 nan 0.000 0.510 27 V N 3.707 123.586 119.914 -0.059 0.000 2.435 27 V HA 0.915 5.457 4.120 0.704 0.000 0.290 27 V C -0.448 175.633 176.094 -0.021 0.000 1.030 27 V CA -0.296 61.975 62.300 -0.048 0.000 0.881 27 V CB 0.807 32.586 31.823 -0.073 0.000 0.983 27 V HN 0.805 nan 8.190 nan 0.000 0.445 28 S N 1.952 117.688 115.700 0.060 0.000 2.607 28 S HA 0.834 5.726 4.470 0.704 0.000 0.273 28 S C 0.630 175.338 174.600 0.181 0.000 1.148 28 S CA -0.073 58.171 58.200 0.073 0.000 0.833 28 S CB 1.266 64.373 63.200 -0.155 0.000 1.130 28 S HN 2.622 nan 8.310 nan 0.000 0.470 29 G N 0.494 109.341 108.800 0.078 0.000 2.179 29 G HA2 -0.206 4.176 3.960 0.704 0.000 0.257 29 G HA3 -0.206 4.176 3.960 0.704 0.000 0.257 29 G C -0.226 174.745 174.900 0.119 0.000 1.010 29 G CA 0.766 45.909 45.100 0.072 0.000 0.736 29 G HN 1.615 nan 8.290 nan 0.000 0.513 30 F N -1.186 118.817 119.950 0.088 0.000 2.497 30 F HA 0.921 5.881 4.527 0.722 0.000 0.331 30 F C 0.095 176.065 175.800 0.283 0.000 1.060 30 F CA -1.824 56.196 58.000 0.033 0.000 0.989 30 F CB 1.518 40.355 39.000 -0.272 0.000 1.245 30 F HN 0.192 nan 8.300 nan 0.000 0.486 31 H N 0.976 120.310 119.070 0.441 0.000 3.140 31 H HA 0.298 5.274 4.556 0.700 0.000 0.336 31 H C -2.993 172.641 175.328 0.510 0.000 1.142 31 H CA -1.350 54.983 56.048 0.475 0.000 1.308 31 H CB 2.966 32.879 29.762 0.251 0.000 1.970 31 H HN 0.465 nan 8.280 nan 0.000 0.521 32 P HA 0.050 nan 4.420 nan 0.000 0.302 32 P C 0.742 178.154 177.300 0.186 0.000 1.301 32 P CA 0.036 63.254 63.100 0.197 0.000 0.745 32 P CB 0.739 32.523 31.700 0.140 0.000 1.331 33 S N -2.596 112.958 115.700 -0.243 0.000 2.436 33 S HA -0.030 4.862 4.470 0.704 0.000 0.228 33 S C 0.428 175.033 174.600 0.010 0.000 1.014 33 S CA 0.322 58.287 58.200 -0.392 0.000 0.950 33 S CB -1.158 61.395 63.200 -1.077 0.000 0.784 33 S HN 0.285 nan 8.310 nan 0.000 0.504 34 D N 1.812 122.195 120.400 -0.028 0.000 2.451 34 D HA 0.402 5.464 4.640 0.704 0.000 0.254 34 D C -0.494 175.810 176.300 0.005 0.000 1.204 34 D CA 0.740 54.719 54.000 -0.035 0.000 0.896 34 D CB 0.232 40.991 40.800 -0.068 0.000 1.136 34 D HN 0.452 nan 8.370 nan 0.000 0.499 35 I N 1.089 121.631 120.570 -0.047 0.000 2.841 35 I HA 0.188 4.780 4.170 0.704 0.000 0.298 35 I C -1.259 174.769 176.117 -0.148 0.000 1.304 35 I CA -0.733 60.499 61.300 -0.113 0.000 1.019 35 I CB 1.812 39.596 38.000 -0.361 0.000 1.282 35 I HN 0.109 nan 8.210 nan 0.000 0.432 36 E N 5.930 126.027 120.200 -0.171 0.000 2.145 36 E HA 0.507 5.279 4.350 0.704 0.000 0.262 36 E C -1.455 174.975 176.600 -0.284 0.000 0.883 36 E CA -0.642 55.650 56.400 -0.179 0.000 0.748 36 E CB 2.555 32.185 29.700 -0.116 0.000 1.140 36 E HN 0.227 nan 8.360 nan 0.000 0.417 37 V N 3.647 123.293 119.914 -0.446 0.000 2.487 37 V HA 0.322 4.864 4.120 0.704 0.000 0.298 37 V C -0.570 175.259 176.094 -0.441 0.000 1.028 37 V CA -0.778 61.144 62.300 -0.631 0.000 0.860 37 V CB 1.812 32.821 31.823 -1.356 0.000 0.991 37 V HN 0.655 nan 8.190 nan 0.000 0.427 38 D N 3.537 123.785 120.400 -0.253 0.000 2.481 38 D HA 0.550 5.612 4.640 0.704 0.000 0.244 38 D C -0.991 175.256 176.300 -0.088 0.000 1.057 38 D CA -0.449 53.476 54.000 -0.125 0.000 0.848 38 D CB 2.680 43.433 40.800 -0.078 0.000 1.388 38 D HN 0.161 nan 8.370 nan 0.000 0.475 39 L N 1.709 122.907 121.223 -0.042 0.000 2.289 39 L HA 0.464 5.226 4.340 0.704 0.000 0.285 39 L C -0.300 176.573 176.870 0.006 0.000 1.049 39 L CA -0.409 54.416 54.840 -0.025 0.000 0.804 39 L CB 0.993 43.029 42.059 -0.038 0.000 1.195 39 L HN 0.215 nan 8.230 nan 0.000 0.428 40 L N 3.656 124.898 121.223 0.032 0.000 2.341 40 L HA 0.543 5.306 4.340 0.704 0.000 0.278 40 L C -0.096 176.793 176.870 0.032 0.000 1.005 40 L CA -0.715 54.140 54.840 0.026 0.000 0.818 40 L CB 1.821 43.885 42.059 0.009 0.000 1.259 40 L HN 0.526 nan 8.230 nan 0.000 0.418 41 K N 3.924 124.299 120.400 -0.041 0.000 2.367 41 K HA 0.262 5.004 4.320 0.704 0.000 0.263 41 K C -0.321 176.161 176.600 -0.197 0.000 1.000 41 K CA -0.457 55.684 56.287 -0.243 0.000 0.891 41 K CB 0.567 32.991 32.500 -0.127 0.000 1.117 41 K HN 0.619 nan 8.250 nan 0.000 0.443 42 N N 3.421 121.981 118.700 -0.233 0.000 2.727 42 N HA -0.230 4.932 4.740 0.704 0.000 0.249 42 N C 0.588 176.057 175.510 -0.069 0.000 1.048 42 N CA 1.502 54.476 53.050 -0.126 0.000 0.714 42 N CB -1.207 37.214 38.487 -0.110 0.000 0.959 42 N HN 1.111 nan 8.380 nan 0.000 0.544 43 G N -1.118 107.650 108.800 -0.054 0.000 2.336 43 G HA2 -0.325 4.057 3.960 0.704 0.000 0.233 43 G HA3 -0.325 4.057 3.960 0.704 0.000 0.233 43 G C -0.104 174.781 174.900 -0.025 0.000 1.053 43 G CA 0.490 45.572 45.100 -0.029 0.000 0.625 43 G HN 0.537 nan 8.290 nan 0.000 0.511 44 E N 1.388 121.570 120.200 -0.030 0.000 2.343 44 E HA 0.449 5.221 4.350 0.704 0.000 0.269 44 E C 0.750 177.342 176.600 -0.013 0.000 1.047 44 E CA -0.602 55.786 56.400 -0.020 0.000 0.874 44 E CB 0.654 30.343 29.700 -0.018 0.000 1.033 44 E HN 0.661 nan 8.360 nan 0.000 0.409 45 R N 2.521 123.016 120.500 -0.008 0.000 2.438 45 R HA 0.264 5.026 4.340 0.704 0.000 0.287 45 R C -0.480 175.823 176.300 0.005 0.000 1.077 45 R CA -0.343 55.755 56.100 -0.004 0.000 1.034 45 R CB 0.294 30.588 30.300 -0.009 0.000 0.993 45 R HN 0.415 nan 8.270 nan 0.000 0.459 46 I N 3.337 123.914 120.570 0.012 0.000 2.371 46 I HA 0.032 4.624 4.170 0.704 0.000 0.290 46 I C 0.981 177.105 176.117 0.011 0.000 1.028 46 I CA -0.186 61.126 61.300 0.019 0.000 1.345 46 I CB 1.541 39.558 38.000 0.027 0.000 1.407 46 I HN 0.813 nan 8.210 nan 0.000 0.501 47 E N 3.713 123.919 120.200 0.010 0.000 2.076 47 E HA -0.117 4.655 4.350 0.704 0.000 0.190 47 E C 0.774 177.375 176.600 0.001 0.000 0.979 47 E CA 0.793 57.197 56.400 0.006 0.000 0.807 47 E CB 0.142 29.845 29.700 0.005 0.000 0.761 47 E HN 0.308 nan 8.360 nan 0.000 0.454 48 K N 1.722 122.120 120.400 -0.004 0.000 2.715 48 K HA 0.091 4.834 4.320 0.704 0.000 0.248 48 K C -1.338 175.241 176.600 -0.036 0.000 1.276 48 K CA 0.007 56.284 56.287 -0.016 0.000 1.209 48 K CB -0.117 32.377 32.500 -0.010 0.000 1.509 48 K HN -0.152 nan 8.250 nan 0.000 0.261 49 V N 1.867 121.757 119.914 -0.040 0.000 2.513 49 V HA 0.342 4.885 4.120 0.704 0.000 0.299 49 V C -0.045 175.956 176.094 -0.155 0.000 1.035 49 V CA -0.827 61.430 62.300 -0.072 0.000 0.889 49 V CB 1.796 33.630 31.823 0.018 0.000 0.988 49 V HN 0.477 nan 8.190 nan 0.000 0.440 50 E N 3.283 123.240 120.200 -0.405 0.000 2.281 50 E HA 0.631 5.403 4.350 0.704 0.000 0.262 50 E C -1.123 175.025 176.600 -0.752 0.000 0.933 50 E CA -0.770 55.263 56.400 -0.613 0.000 0.809 50 E CB 2.076 31.331 29.700 -0.741 0.000 1.242 50 E HN 0.911 nan 8.360 nan 0.000 0.418 51 H N -1.715 117.006 119.070 -0.581 0.000 2.961 51 H HA 0.430 5.404 4.556 0.697 0.000 0.371 51 H C -0.763 174.473 175.328 -0.153 0.000 1.190 51 H CA -1.039 54.666 56.048 -0.571 0.000 1.138 51 H CB 1.179 30.180 29.762 -1.267 0.000 1.816 51 H HN 0.551 nan 8.280 nan 0.000 0.551 52 S N 1.251 117.046 115.700 0.158 0.000 2.617 52 S HA 0.050 4.942 4.470 0.704 0.000 0.259 52 S C -0.115 174.574 174.600 0.148 0.000 1.301 52 S CA -0.731 57.567 58.200 0.163 0.000 0.984 52 S CB 0.524 63.845 63.200 0.202 0.000 0.954 52 S HN 0.610 nan 8.310 nan 0.000 0.572 53 D N 0.883 121.336 120.400 0.090 0.000 2.389 53 D HA 0.174 5.237 4.640 0.704 0.000 0.247 53 D C 0.077 176.403 176.300 0.043 0.000 1.128 53 D CA -0.332 53.710 54.000 0.070 0.000 0.884 53 D CB 0.550 41.370 40.800 0.033 0.000 1.194 53 D HN 0.485 nan 8.370 nan 0.000 0.441 54 L N 2.230 123.483 121.223 0.050 0.000 2.628 54 L HA 0.038 4.800 4.340 0.704 0.000 0.274 54 L C 0.142 177.009 176.870 -0.005 0.000 1.209 54 L CA 1.021 55.874 54.840 0.022 0.000 0.930 54 L CB 0.060 42.130 42.059 0.018 0.000 1.183 54 L HN 0.270 nan 8.230 nan 0.000 0.492 55 S N 3.977 119.579 115.700 -0.164 0.000 2.720 55 S HA 0.897 5.790 4.470 0.704 0.000 0.287 55 S C -1.072 173.335 174.600 -0.322 0.000 1.168 55 S CA -0.457 57.545 58.200 -0.330 0.000 0.832 55 S CB 0.928 63.816 63.200 -0.520 0.000 1.166 55 S HN 0.560 nan 8.310 nan 0.000 0.493 56 F N -0.733 119.081 119.950 -0.227 0.000 2.662 56 F HA 0.831 5.810 4.527 0.754 0.000 0.312 56 F C -0.149 175.700 175.800 0.081 0.000 1.113 56 F CA -0.949 56.965 58.000 -0.144 0.000 0.951 56 F CB 0.786 39.552 39.000 -0.390 0.000 1.344 56 F HN 0.407 nan 8.300 nan 0.000 0.462 57 S N 0.258 116.136 115.700 0.296 0.000 2.666 57 S HA 0.275 5.168 4.470 0.704 0.000 0.279 57 S C 1.072 175.653 174.600 -0.033 0.000 1.149 57 S CA -0.629 57.645 58.200 0.123 0.000 1.020 57 S CB 1.162 64.407 63.200 0.076 0.000 1.127 57 S HN 0.809 nan 8.310 nan 0.000 0.537 58 K N 0.934 121.256 120.400 -0.131 0.000 2.103 58 K HA -0.178 4.565 4.320 0.704 0.000 0.207 58 K C 0.809 177.142 176.600 -0.445 0.000 1.048 58 K CA 1.871 57.993 56.287 -0.274 0.000 0.930 58 K CB -0.327 32.066 32.500 -0.178 0.000 0.716 58 K HN 0.669 nan 8.250 nan 0.000 0.444 59 D N -1.885 118.365 120.400 -0.249 0.000 2.319 59 D HA -0.109 4.953 4.640 0.704 0.000 0.230 59 D C -0.203 176.066 176.300 -0.051 0.000 1.094 59 D CA 0.065 53.964 54.000 -0.169 0.000 0.856 59 D CB -0.558 40.223 40.800 -0.032 0.000 0.915 59 D HN 0.507 nan 8.370 nan 0.000 0.517 60 W N -0.040 121.226 121.300 -0.057 0.000 1.440 60 W HA -0.287 4.805 4.660 0.720 0.000 0.242 60 W C 0.379 176.663 176.519 -0.391 0.000 0.991 60 W CA 0.483 57.663 57.345 -0.274 0.000 0.407 60 W CB -2.352 26.914 29.460 -0.323 0.000 1.999 60 W HN 0.201 nan 8.180 nan 0.000 1.219 61 S N 0.996 116.681 115.700 -0.025 0.000 2.564 61 S HA 0.575 5.467 4.470 0.704 0.000 0.278 61 S C -0.134 174.320 174.600 -0.243 0.000 1.333 61 S CA -0.592 57.554 58.200 -0.090 0.000 1.048 61 S CB 0.703 63.913 63.200 0.016 0.000 0.900 61 S HN 0.078 nan 8.310 nan 0.000 0.505 62 F N 1.656 121.413 119.950 -0.322 0.000 2.370 62 F HA 0.561 5.500 4.527 0.688 0.000 0.319 62 F C 0.250 175.738 175.800 -0.518 0.000 1.129 62 F CA -0.657 57.049 58.000 -0.491 0.000 1.109 62 F CB 0.682 39.203 39.000 -0.798 0.000 1.262 62 F HN 0.763 nan 8.300 nan 0.000 0.534 63 Y N -0.659 119.619 120.300 -0.036 0.000 2.513 63 Y HA 0.807 5.377 4.550 0.032 0.000 0.340 63 Y C -2.034 173.998 175.900 0.219 0.000 1.055 63 Y CA -1.707 56.417 58.100 0.040 0.000 1.020 63 Y CB 1.028 39.490 38.460 0.003 0.000 1.301 63 Y HN 0.464 nan 8.280 nan 0.000 0.453 64 L N 3.964 125.428 121.223 0.401 0.000 2.409 64 L HA 0.551 5.313 4.340 0.704 0.000 0.262 64 L C -1.589 175.585 176.870 0.505 0.000 0.992 64 L CA -1.188 53.890 54.840 0.397 0.000 0.817 64 L CB 2.544 44.846 42.059 0.406 0.000 1.350 64 L HN 0.745 nan 8.230 nan 0.000 0.411 65 L N 2.469 123.984 121.223 0.488 0.000 2.294 65 L HA 0.494 5.256 4.340 0.704 0.000 0.283 65 L C -1.343 175.770 176.870 0.406 0.000 1.015 65 L CA 0.021 55.182 54.840 0.536 0.000 0.831 65 L CB 0.677 43.009 42.059 0.455 0.000 1.217 65 L HN 0.248 nan 8.230 nan 0.000 0.420 66 Y N 5.779 126.248 120.300 0.282 0.000 2.320 66 Y HA 0.567 5.536 4.550 0.699 0.000 0.334 66 Y C -0.424 175.578 175.900 0.170 0.000 1.055 66 Y CA -0.083 58.115 58.100 0.165 0.000 1.143 66 Y CB 1.055 39.552 38.460 0.062 0.000 1.193 66 Y HN 0.608 nan 8.280 nan 0.000 0.477 67 Y N -0.622 119.758 120.300 0.133 0.000 2.597 67 Y HA 0.825 5.794 4.550 0.699 0.000 0.340 67 Y C -0.863 175.105 175.900 0.113 0.000 1.097 67 Y CA -1.355 56.800 58.100 0.092 0.000 1.037 67 Y CB 1.918 40.442 38.460 0.107 0.000 1.305 67 Y HN 0.486 nan 8.280 nan 0.000 0.463 68 T N 0.723 115.412 114.554 0.226 0.000 2.942 68 T HA 0.248 5.020 4.350 0.704 0.000 0.327 68 T C -1.794 172.883 174.700 -0.039 0.000 1.360 68 T CA -0.669 61.476 62.100 0.075 0.000 1.055 68 T CB 1.639 70.477 68.868 -0.052 0.000 1.261 68 T HN 0.881 nan 8.240 nan 0.000 0.485 69 E N 2.462 122.519 120.200 -0.238 0.000 2.316 69 E HA 0.544 5.316 4.350 0.704 0.000 0.275 69 E C -0.839 175.684 176.600 -0.128 0.000 1.029 69 E CA -0.360 55.713 56.400 -0.546 0.000 0.871 69 E CB 0.379 29.755 29.700 -0.541 0.000 1.022 69 E HN 0.434 nan 8.360 nan 0.000 0.418 70 F N 0.432 120.143 119.950 -0.397 0.000 2.713 70 F HA 0.503 5.452 4.527 0.704 0.000 0.311 70 F C -1.538 174.132 175.800 -0.217 0.000 1.141 70 F CA -1.088 56.748 58.000 -0.274 0.000 0.939 70 F CB 1.398 40.175 39.000 -0.371 0.000 1.325 70 F HN 0.106 nan 8.300 nan 0.000 0.453 71 T N 3.443 117.715 114.554 -0.470 0.000 2.864 71 T HA 0.517 5.289 4.350 0.704 0.000 0.310 71 T C -2.855 171.625 174.700 -0.367 0.000 1.040 71 T CA -1.134 60.670 62.100 -0.494 0.000 0.977 71 T CB 1.332 70.082 68.868 -0.197 0.000 0.976 71 T HN 0.377 nan 8.240 nan 0.000 0.459 72 P HA 0.323 nan 4.420 nan 0.000 0.271 72 P C -0.015 177.362 177.300 0.129 0.000 1.218 72 P CA -0.220 62.887 63.100 0.011 0.000 0.780 72 P CB 0.578 32.345 31.700 0.113 0.000 0.901 73 T N -2.676 112.033 114.554 0.258 0.000 2.804 73 T HA 0.333 5.105 4.350 0.704 0.000 0.290 73 T C 0.865 175.671 174.700 0.176 0.000 1.099 73 T CA -0.674 61.526 62.100 0.167 0.000 1.011 73 T CB 1.261 70.209 68.868 0.133 0.000 1.291 73 T HN 0.266 nan 8.240 nan 0.000 0.523 74 E N 0.395 120.661 120.200 0.110 0.000 2.106 74 E HA -0.102 4.670 4.350 0.704 0.000 0.192 74 E C 1.888 178.538 176.600 0.084 0.000 0.984 74 E CA 0.969 57.419 56.400 0.084 0.000 0.806 74 E CB 0.035 29.766 29.700 0.052 0.000 0.750 74 E HN 0.615 nan 8.360 nan 0.000 0.458 75 K N 0.534 120.983 120.400 0.082 0.000 2.334 75 K HA 0.067 4.810 4.320 0.704 0.000 0.195 75 K C -0.043 176.594 176.600 0.061 0.000 1.045 75 K CA 0.300 56.622 56.287 0.058 0.000 1.004 75 K CB 0.130 32.652 32.500 0.038 0.000 0.837 75 K HN -0.120 nan 8.250 nan 0.000 0.510 76 D N 3.242 123.704 120.400 0.103 0.000 2.383 76 D HA 0.102 5.164 4.640 0.704 0.000 0.252 76 D C -0.197 176.136 176.300 0.054 0.000 1.166 76 D CA 0.371 54.396 54.000 0.042 0.000 0.879 76 D CB 0.951 41.814 40.800 0.104 0.000 1.164 76 D HN 0.079 nan 8.370 nan 0.000 0.462 77 E N 2.030 122.167 120.200 -0.105 0.000 2.231 77 E HA 0.348 5.120 4.350 0.704 0.000 0.277 77 E C -0.578 175.895 176.600 -0.212 0.000 0.999 77 E CA -0.511 55.880 56.400 -0.014 0.000 0.827 77 E CB 1.384 31.080 29.700 -0.006 0.000 1.101 77 E HN 0.368 nan 8.360 nan 0.000 0.393 78 Y N -0.348 120.118 120.300 0.276 0.000 2.545 78 Y HA 0.641 5.614 4.550 0.705 0.000 0.348 78 Y C -0.014 175.989 175.900 0.172 0.000 1.002 78 Y CA -0.818 57.387 58.100 0.175 0.000 1.039 78 Y CB 2.416 40.923 38.460 0.078 0.000 1.271 78 Y HN 0.624 nan 8.280 nan 0.000 0.467 79 A N 0.526 123.483 122.820 0.228 0.000 2.612 79 A HA 0.634 5.376 4.320 0.704 0.000 0.293 79 A C -1.947 175.682 177.584 0.075 0.000 1.075 79 A CA -0.740 51.387 52.037 0.151 0.000 0.680 79 A CB 1.075 20.135 19.000 0.099 0.000 1.279 79 A HN 0.838 nan 8.150 nan 0.000 0.411 80 c N 1.382 120.013 118.600 0.053 0.000 2.322 80 c HA 0.795 5.787 4.570 0.704 0.000 0.324 80 c C 0.119 174.195 174.090 -0.025 0.000 1.284 80 c CA -0.511 55.816 56.329 -0.004 0.000 1.606 80 c CB 0.193 42.700 42.510 -0.004 0.000 2.251 80 c HN 0.832 nan 8.230 nan 0.000 0.502 81 R N 5.248 125.713 120.500 -0.059 0.000 2.265 81 R HA 0.696 5.458 4.340 0.704 0.000 0.328 81 R C -1.685 174.545 176.300 -0.116 0.000 0.969 81 R CA -0.238 55.822 56.100 -0.067 0.000 0.832 81 R CB 1.140 31.408 30.300 -0.054 0.000 1.139 81 R HN 0.660 nan 8.270 nan 0.000 0.457 82 V N 4.375 124.224 119.914 -0.107 0.000 2.540 82 V HA 0.349 4.891 4.120 0.704 0.000 0.302 82 V C -0.564 175.468 176.094 -0.103 0.000 1.035 82 V CA -0.944 61.267 62.300 -0.149 0.000 0.873 82 V CB 1.852 33.577 31.823 -0.164 0.000 0.992 82 V HN 0.740 nan 8.190 nan 0.000 0.428 83 N N 2.428 121.063 118.700 -0.109 0.000 2.284 83 N HA 0.539 5.701 4.740 0.704 0.000 0.300 83 N C -1.241 174.261 175.510 -0.013 0.000 1.047 83 N CA -0.438 52.578 53.050 -0.056 0.000 0.821 83 N CB 1.518 39.969 38.487 -0.060 0.000 1.337 83 N HN 0.893 nan 8.380 nan 0.000 0.482 84 H N 2.047 121.053 119.070 -0.106 0.000 3.064 84 H HA 0.176 5.157 4.556 0.708 0.000 0.352 84 H C -0.042 175.263 175.328 -0.038 0.000 1.260 84 H CA -0.530 55.462 56.048 -0.093 0.000 1.160 84 H CB 1.723 31.416 29.762 -0.116 0.000 1.879 84 H HN 0.295 nan 8.280 nan 0.000 0.544 85 V N 2.939 122.534 119.914 -0.532 0.000 2.568 85 V HA -0.218 4.324 4.120 0.704 0.000 0.253 85 V C 2.059 178.110 176.094 -0.072 0.000 1.072 85 V CA 3.004 65.142 62.300 -0.269 0.000 1.084 85 V CB -0.579 31.067 31.823 -0.295 0.000 0.676 85 V HN 0.890 nan 8.190 nan 0.000 0.469 86 T N -2.197 112.409 114.554 0.088 0.000 3.148 86 T HA 0.190 4.962 4.350 0.704 0.000 0.253 86 T C 0.432 175.202 174.700 0.117 0.000 1.134 86 T CA 0.120 62.323 62.100 0.172 0.000 1.051 86 T CB -0.418 68.633 68.868 0.305 0.000 0.959 86 T HN 0.355 nan 8.240 nan 0.000 0.525 87 L N 2.166 123.441 121.223 0.087 0.000 2.305 87 L HA 0.395 5.157 4.340 0.704 0.000 0.284 87 L C 1.482 178.365 176.870 0.021 0.000 1.013 87 L CA -0.773 54.098 54.840 0.051 0.000 0.819 87 L CB 1.862 43.950 42.059 0.047 0.000 1.227 87 L HN 0.169 nan 8.230 nan 0.000 0.417 88 S N 1.745 117.456 115.700 0.018 0.000 2.442 88 S HA -0.111 4.781 4.470 0.704 0.000 0.236 88 S C 0.433 175.034 174.600 0.001 0.000 1.007 88 S CA 0.478 58.683 58.200 0.008 0.000 0.965 88 S CB -0.207 62.999 63.200 0.009 0.000 0.773 88 S HN 0.768 nan 8.310 nan 0.000 0.504 89 Q N -0.859 118.942 119.800 0.002 0.000 2.578 89 Q HA 0.542 5.305 4.340 0.704 0.000 0.284 89 Q C -3.579 172.417 176.000 -0.007 0.000 0.960 89 Q CA -2.307 53.493 55.803 -0.005 0.000 0.809 89 Q CB 0.423 29.159 28.738 -0.004 0.000 1.462 89 Q HN -0.082 nan 8.270 nan 0.000 0.392 90 P HA -0.014 nan 4.420 nan 0.000 0.261 90 P C -1.234 176.055 177.300 -0.017 0.000 1.183 90 P CA 0.193 63.279 63.100 -0.023 0.000 0.761 90 P CB 0.414 32.097 31.700 -0.029 0.000 0.785 91 K N 4.293 124.680 120.400 -0.021 0.000 2.227 91 K HA 0.310 5.052 4.320 0.704 0.000 0.280 91 K C -0.488 176.104 176.600 -0.013 0.000 1.041 91 K CA -0.510 55.770 56.287 -0.012 0.000 0.905 91 K CB 0.406 32.901 32.500 -0.008 0.000 1.068 91 K HN 0.325 nan 8.250 nan 0.000 0.470 92 I N 5.241 125.811 120.570 -0.000 0.000 2.336 92 I HA 0.232 4.824 4.170 0.704 0.000 0.292 92 I C -0.437 175.696 176.117 0.026 0.000 0.991 92 I CA -0.874 60.431 61.300 0.008 0.000 1.227 92 I CB 1.346 39.352 38.000 0.010 0.000 1.366 92 I HN 0.303 nan 8.210 nan 0.000 0.466 93 V N 6.889 126.827 119.914 0.040 0.000 2.376 93 V HA 0.296 4.838 4.120 0.704 0.000 0.287 93 V C 0.336 176.492 176.094 0.103 0.000 1.015 93 V CA -1.050 61.291 62.300 0.068 0.000 0.834 93 V CB 1.532 33.401 31.823 0.076 0.000 1.001 93 V HN 0.644 nan 8.190 nan 0.000 0.428 94 K N 3.079 123.542 120.400 0.105 0.000 2.355 94 K HA 0.132 4.874 4.320 0.704 0.000 0.270 94 K C -0.382 176.352 176.600 0.223 0.000 1.003 94 K CA -0.322 56.052 56.287 0.144 0.000 0.957 94 K CB 1.006 33.562 32.500 0.094 0.000 0.939 94 K HN 0.678 nan 8.250 nan 0.000 0.482 95 W N 3.802 125.158 121.300 0.093 0.000 2.304 95 W HA 0.079 5.161 4.660 0.703 0.000 0.313 95 W C -0.639 175.950 176.519 0.116 0.000 1.323 95 W CA -0.218 57.192 57.345 0.109 0.000 1.223 95 W CB 0.461 29.993 29.460 0.119 0.000 1.237 95 W HN 0.435 nan 8.180 nan 0.000 0.535 96 D N 5.221 125.436 120.400 -0.308 0.000 2.492 96 D HA 0.250 5.313 4.640 0.704 0.000 0.248 96 D C 1.080 177.041 176.300 -0.564 0.000 1.101 96 D CA -0.455 53.276 54.000 -0.448 0.000 0.840 96 D CB 1.326 42.042 40.800 -0.140 0.000 1.209 96 D HN 0.587 nan 8.370 nan 0.000 0.524 97 R N 1.844 121.903 120.500 -0.735 0.000 2.103 97 R HA -0.125 4.637 4.340 0.704 0.000 0.242 97 R C 0.404 176.662 176.300 -0.069 0.000 1.142 97 R CA 1.359 57.248 56.100 -0.353 0.000 0.960 97 R CB 0.052 30.182 30.300 -0.284 0.000 0.858 97 R HN 0.429 nan 8.270 nan 0.000 0.439 98 D N -0.332 120.014 120.400 -0.090 0.000 2.324 98 D HA 0.079 5.141 4.640 0.704 0.000 0.235 98 D C 0.498 176.803 176.300 0.008 0.000 1.095 98 D CA 0.812 54.798 54.000 -0.022 0.000 0.871 98 D CB 0.190 40.970 40.800 -0.034 0.000 0.906 98 D HN 0.234 nan 8.370 nan 0.000 0.522 99 M N 0.000 119.620 119.600 0.034 0.000 2.572 99 M HA 0.000 4.902 4.480 0.704 0.000 0.227 99 M CA 0.000 55.343 55.300 0.071 0.000 0.988 99 M CB 0.000 32.636 32.600 0.061 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411