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 3m8f_1_A DATA FIRST_RESID 5 DATA SEQUENCE HFYTLNIAEI AERIGNDDCA YQVLMAFINE NGEAQMLNKT AVAEMIQLSK DATA SEQUENCE PTVFATVNWF YCAGYIDETR VGRSKIYTLS DLGVEIVECF KQKAME 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.160 175.328 -0.280 0.000 0.993 5 H CA 0.000 55.968 56.048 -0.133 0.000 1.023 5 H CB 0.000 29.698 29.762 -0.107 0.000 1.292 6 F N 2.552 122.671 119.950 0.281 0.000 2.403 6 F HA 0.387 4.920 4.527 0.010 0.000 0.326 6 F C -0.423 175.550 175.800 0.289 0.000 1.081 6 F CA -0.553 57.567 58.000 0.199 0.000 1.041 6 F CB 1.146 40.205 39.000 0.098 0.000 1.234 6 F HN 0.377 nan 8.300 nan 0.000 0.503 7 Y N 0.797 121.254 120.300 0.262 0.000 2.396 7 Y HA 0.399 4.939 4.550 -0.017 0.000 0.332 7 Y C -0.665 175.311 175.900 0.127 0.000 1.034 7 Y CA -0.899 57.301 58.100 0.166 0.000 1.057 7 Y CB 1.756 40.274 38.460 0.096 0.000 1.220 7 Y HN 0.591 nan 8.280 nan 0.000 0.440 8 T N 7.592 121.798 114.554 -0.580 0.000 2.770 8 T HA 0.614 4.981 4.350 0.028 0.000 0.283 8 T C -1.851 172.588 174.700 -0.436 0.000 0.988 8 T CA -0.491 61.403 62.100 -0.343 0.000 0.957 8 T CB 0.418 69.185 68.868 -0.169 0.000 0.930 8 T HN 0.659 nan 8.240 nan 0.000 0.443 9 L N 4.827 125.959 121.223 -0.151 0.000 2.386 9 L HA 0.639 4.995 4.340 0.028 0.000 0.271 9 L C -0.288 176.587 176.870 0.008 0.000 0.993 9 L CA -0.614 54.222 54.840 -0.007 0.000 0.819 9 L CB 1.991 44.173 42.059 0.205 0.000 1.294 9 L HN 0.730 nan 8.230 nan 0.000 0.414 10 N N 4.577 123.288 118.700 0.017 0.000 2.434 10 N HA 0.041 4.797 4.740 0.028 0.000 0.273 10 N C 1.048 176.564 175.510 0.009 0.000 1.210 10 N CA -0.059 52.993 53.050 0.004 0.000 0.992 10 N CB 0.161 38.649 38.487 0.002 0.000 1.355 10 N HN 0.661 nan 8.380 nan 0.000 0.495 11 I N 2.779 123.345 120.570 -0.006 0.000 2.248 11 I HA -0.299 3.887 4.170 0.028 0.000 0.248 11 I C 2.108 178.190 176.117 -0.058 0.000 1.107 11 I CA 1.056 62.341 61.300 -0.024 0.000 1.373 11 I CB -1.573 36.401 38.000 -0.043 0.000 1.055 11 I HN 0.691 nan 8.210 nan 0.000 0.418 12 A N -0.218 122.564 122.820 -0.063 0.000 1.997 12 A HA -0.293 4.044 4.320 0.028 0.000 0.221 12 A C 2.368 179.911 177.584 -0.068 0.000 1.172 12 A CA 2.236 54.223 52.037 -0.083 0.000 0.645 12 A CB -0.676 18.288 19.000 -0.061 0.000 0.813 12 A HN 0.603 nan 8.150 nan 0.000 0.454 13 E N -0.743 119.439 120.200 -0.031 0.000 2.170 13 E HA -0.012 4.355 4.350 0.028 0.000 0.191 13 E C 1.771 178.374 176.600 0.005 0.000 0.981 13 E CA 0.515 56.911 56.400 -0.008 0.000 0.830 13 E CB -0.139 29.568 29.700 0.010 0.000 0.775 13 E HN 0.662 nan 8.360 nan 0.000 0.470 14 I N 1.072 121.646 120.570 0.006 0.000 2.233 14 I HA -0.179 4.008 4.170 0.028 0.000 0.243 14 I C 2.547 178.670 176.117 0.011 0.000 1.093 14 I CA 0.982 62.302 61.300 0.033 0.000 1.380 14 I CB -0.263 37.768 38.000 0.052 0.000 1.067 14 I HN 0.163 nan 8.210 nan 0.000 0.413 15 A N 0.425 123.193 122.820 -0.087 0.000 1.986 15 A HA -0.311 4.026 4.320 0.028 0.000 0.220 15 A C 2.220 179.749 177.584 -0.093 0.000 1.171 15 A CA 2.298 54.205 52.037 -0.216 0.000 0.640 15 A CB -0.698 18.028 19.000 -0.457 0.000 0.811 15 A HN 0.538 nan 8.150 nan 0.000 0.451 16 E N -0.268 119.909 120.200 -0.039 0.000 2.031 16 E HA -0.201 4.166 4.350 0.028 0.000 0.193 16 E C 2.220 178.881 176.600 0.102 0.000 0.994 16 E CA 1.391 57.812 56.400 0.035 0.000 0.800 16 E CB -0.148 29.559 29.700 0.012 0.000 0.752 16 E HN 0.608 nan 8.360 nan 0.000 0.447 17 R N 0.137 120.694 120.500 0.094 0.000 2.082 17 R HA -0.113 4.244 4.340 0.028 0.000 0.234 17 R C 2.593 179.006 176.300 0.188 0.000 1.136 17 R CA 1.900 58.070 56.100 0.116 0.000 0.935 17 R CB -0.552 29.806 30.300 0.096 0.000 0.842 17 R HN 0.293 nan 8.270 nan 0.000 0.430 18 I N 0.104 120.823 120.570 0.249 0.000 2.194 18 I HA -0.228 3.959 4.170 0.028 0.000 0.246 18 I C 2.424 178.778 176.117 0.394 0.000 1.093 18 I CA 1.588 63.104 61.300 0.361 0.000 1.355 18 I CB -0.669 37.560 38.000 0.382 0.000 1.046 18 I HN 0.373 nan 8.210 nan 0.000 0.413 19 G N 0.233 109.307 108.800 0.456 0.000 2.535 19 G HA2 -0.208 3.768 3.960 0.028 0.000 0.218 19 G HA3 -0.208 3.768 3.960 0.028 0.000 0.218 19 G C 1.143 176.112 174.900 0.116 0.000 1.122 19 G CA 0.603 45.915 45.100 0.353 0.000 0.769 19 G HN 0.438 nan 8.290 nan 0.000 0.549 20 N N -0.419 118.363 118.700 0.137 0.000 2.280 20 N HA 0.138 4.895 4.740 0.028 0.000 0.192 20 N C -0.543 175.028 175.510 0.102 0.000 1.109 20 N CA -0.105 52.995 53.050 0.083 0.000 0.855 20 N CB 0.553 39.083 38.487 0.072 0.000 0.974 20 N HN 0.126 nan 8.380 nan 0.000 0.482 21 D N -0.008 120.490 120.400 0.163 0.000 2.454 21 D HA 0.048 4.705 4.640 0.028 0.000 0.225 21 D C 0.553 176.973 176.300 0.200 0.000 1.081 21 D CA -0.386 53.731 54.000 0.196 0.000 0.864 21 D CB 0.701 41.674 40.800 0.290 0.000 1.040 21 D HN -0.060 nan 8.370 nan 0.000 0.517 22 D N 2.422 122.905 120.400 0.139 0.000 2.177 22 D HA -0.287 4.370 4.640 0.028 0.000 0.189 22 D C 1.936 178.332 176.300 0.160 0.000 1.002 22 D CA 1.449 55.523 54.000 0.123 0.000 0.845 22 D CB -0.369 40.482 40.800 0.085 0.000 0.960 22 D HN 0.502 nan 8.370 nan 0.000 0.447 23 C N 0.977 120.371 119.300 0.157 0.000 2.432 23 C HA 0.146 4.622 4.460 0.028 0.000 0.277 23 C C 2.936 178.014 174.990 0.146 0.000 1.249 23 C CA 2.032 61.133 59.018 0.138 0.000 1.725 23 C CB -1.416 26.413 27.740 0.148 0.000 2.028 23 C HN 0.398 nan 8.230 nan 0.000 0.477 24 A N -0.662 122.325 122.820 0.279 0.000 1.877 24 A HA -0.152 4.185 4.320 0.028 0.000 0.216 24 A C 2.133 179.895 177.584 0.297 0.000 1.186 24 A CA 1.859 54.109 52.037 0.355 0.000 0.620 24 A CB -1.483 17.916 19.000 0.665 0.000 0.822 24 A HN 0.844 nan 8.150 nan 0.000 0.443 25 Y N 1.030 121.410 120.300 0.133 0.000 2.151 25 Y HA -0.315 4.251 4.550 0.027 0.000 0.284 25 Y C 2.528 178.390 175.900 -0.064 0.000 1.166 25 Y CA 2.478 60.563 58.100 -0.024 0.000 1.163 25 Y CB -0.393 37.995 38.460 -0.121 0.000 0.974 25 Y HN 0.491 nan 8.280 nan 0.000 0.511 26 Q N -1.141 118.609 119.800 -0.083 0.000 2.167 26 Q HA -0.129 4.228 4.340 0.028 0.000 0.202 26 Q C 2.291 178.164 176.000 -0.212 0.000 0.970 26 Q CA 1.742 57.439 55.803 -0.176 0.000 0.855 26 Q CB -0.264 28.445 28.738 -0.048 0.000 0.911 26 Q HN 0.421 nan 8.270 nan 0.000 0.438 27 V N 0.955 120.747 119.914 -0.204 0.000 2.488 27 V HA -0.197 3.940 4.120 0.028 0.000 0.246 27 V C 2.106 178.107 176.094 -0.155 0.000 1.046 27 V CA 1.002 63.117 62.300 -0.308 0.000 1.053 27 V CB -0.412 31.057 31.823 -0.591 0.000 0.679 27 V HN 0.243 nan 8.190 nan 0.000 0.458 28 L N -0.414 120.814 121.223 0.009 0.000 1.976 28 L HA -0.152 4.205 4.340 0.028 0.000 0.209 28 L C 2.374 179.322 176.870 0.129 0.000 1.071 28 L CA 2.141 57.150 54.840 0.281 0.000 0.746 28 L CB -0.500 41.728 42.059 0.282 0.000 0.890 28 L HN 0.148 nan 8.230 nan 0.000 0.432 29 M N -0.350 119.141 119.600 -0.182 0.000 2.202 29 M HA -0.158 4.338 4.480 0.028 0.000 0.262 29 M C 2.419 178.644 176.300 -0.125 0.000 1.063 29 M CA 1.583 56.738 55.300 -0.242 0.000 1.097 29 M CB -1.820 30.452 32.600 -0.547 0.000 1.382 29 M HN 0.491 nan 8.290 nan 0.000 0.413 30 A N -0.017 122.706 122.820 -0.162 0.000 1.903 30 A HA -0.212 4.125 4.320 0.028 0.000 0.219 30 A C 1.860 179.309 177.584 -0.225 0.000 1.191 30 A CA 1.736 53.623 52.037 -0.250 0.000 0.638 30 A CB -1.310 17.438 19.000 -0.421 0.000 0.823 30 A HN 0.454 nan 8.150 nan 0.000 0.451 31 F N -0.298 119.607 119.950 -0.076 0.000 2.664 31 F HA 0.061 4.606 4.527 0.030 0.000 0.297 31 F C 0.348 176.133 175.800 -0.025 0.000 1.164 31 F CA 0.268 58.247 58.000 -0.035 0.000 1.472 31 F CB -0.021 38.976 39.000 -0.005 0.000 1.108 31 F HN 0.030 nan 8.300 nan 0.000 0.596 32 I N 2.032 122.655 120.570 0.088 0.000 2.330 32 I HA 0.100 4.286 4.170 0.028 0.000 0.286 32 I C 0.072 176.194 176.117 0.008 0.000 1.025 32 I CA -0.901 60.430 61.300 0.052 0.000 1.197 32 I CB -0.146 37.876 38.000 0.037 0.000 1.358 32 I HN 0.079 nan 8.210 nan 0.000 0.467 33 N N 6.050 124.758 118.700 0.013 0.000 2.297 33 N HA -0.047 4.710 4.740 0.028 0.000 0.232 33 N C 0.596 176.106 175.510 0.000 0.000 1.311 33 N CA 0.179 53.228 53.050 -0.002 0.000 0.897 33 N CB 0.782 39.271 38.487 0.003 0.000 1.137 33 N HN 0.472 nan 8.380 nan 0.000 0.449 34 E N -0.213 119.984 120.200 -0.005 0.000 2.204 34 E HA -0.143 4.223 4.350 0.028 0.000 0.195 34 E C 0.574 177.178 176.600 0.007 0.000 0.990 34 E CA 0.878 57.278 56.400 -0.001 0.000 0.821 34 E CB -0.345 29.353 29.700 -0.004 0.000 0.750 34 E HN 0.654 nan 8.360 nan 0.000 0.477 35 N N -0.047 118.658 118.700 0.008 0.000 2.575 35 N HA -0.034 4.723 4.740 0.028 0.000 0.192 35 N C 0.946 176.466 175.510 0.017 0.000 1.200 35 N CA 0.138 53.195 53.050 0.012 0.000 0.897 35 N CB 0.303 38.797 38.487 0.011 0.000 0.990 35 N HN 0.221 nan 8.380 nan 0.000 0.449 36 G N 1.106 109.918 108.800 0.020 0.000 2.189 36 G HA2 -0.320 3.657 3.960 0.028 0.000 0.267 36 G HA3 -0.320 3.657 3.960 0.028 0.000 0.267 36 G C -0.115 174.804 174.900 0.032 0.000 0.975 36 G CA 0.265 45.382 45.100 0.027 0.000 0.644 36 G HN 0.445 nan 8.290 nan 0.000 0.537 37 E N 0.593 120.811 120.200 0.030 0.000 2.313 37 E HA 0.615 4.982 4.350 0.028 0.000 0.272 37 E C 0.787 177.415 176.600 0.048 0.000 1.038 37 E CA -0.193 56.228 56.400 0.035 0.000 0.863 37 E CB 1.193 30.910 29.700 0.029 0.000 1.060 37 E HN 0.596 nan 8.360 nan 0.000 0.402 38 A N 2.760 125.615 122.820 0.059 0.000 2.406 38 A HA 0.155 4.492 4.320 0.028 0.000 0.243 38 A C -0.122 177.519 177.584 0.094 0.000 1.082 38 A CA -0.003 52.088 52.037 0.089 0.000 0.786 38 A CB 0.297 19.345 19.000 0.081 0.000 1.029 38 A HN 0.657 nan 8.150 nan 0.000 0.495 39 Q N 0.372 120.260 119.800 0.147 0.000 2.418 39 Q HA 0.614 4.971 4.340 0.028 0.000 0.282 39 Q C -0.999 175.127 176.000 0.211 0.000 1.044 39 Q CA -0.942 54.936 55.803 0.125 0.000 0.813 39 Q CB 1.215 29.989 28.738 0.061 0.000 1.428 39 Q HN 0.787 nan 8.270 nan 0.000 0.402 40 M N 1.268 120.954 119.600 0.144 0.000 2.242 40 M HA 0.620 5.116 4.480 0.028 0.000 0.344 40 M C -1.087 175.282 176.300 0.115 0.000 1.140 40 M CA -0.028 55.375 55.300 0.172 0.000 1.160 40 M CB 0.541 33.195 32.600 0.089 0.000 1.491 40 M HN 0.565 nan 8.290 nan 0.000 0.459 41 L N 2.040 123.360 121.223 0.161 0.000 2.506 41 L HA 0.490 4.846 4.340 0.028 0.000 0.257 41 L C -0.711 176.228 176.870 0.116 0.000 0.964 41 L CA -0.988 53.864 54.840 0.019 0.000 0.836 41 L CB 2.264 44.157 42.059 -0.276 0.000 1.384 41 L HN 0.977 nan 8.230 nan 0.000 0.410 42 N N 1.043 119.763 118.700 0.033 0.000 2.458 42 N HA 0.260 5.017 4.740 0.028 0.000 0.271 42 N C 0.212 175.725 175.510 0.004 0.000 1.210 42 N CA -0.617 52.475 53.050 0.071 0.000 0.978 42 N CB 1.413 39.897 38.487 -0.005 0.000 1.206 42 N HN 0.509 nan 8.380 nan 0.000 0.536 43 K N -0.179 120.188 120.400 -0.055 0.000 2.063 43 K HA -0.110 4.227 4.320 0.028 0.000 0.208 43 K C 1.848 178.214 176.600 -0.390 0.000 1.048 43 K CA 2.179 58.190 56.287 -0.461 0.000 0.928 43 K CB -0.448 31.490 32.500 -0.936 0.000 0.713 43 K HN 0.585 nan 8.250 nan 0.000 0.442 44 T N 1.006 115.485 114.554 -0.124 0.000 2.652 44 T HA -0.222 4.145 4.350 0.028 0.000 0.267 44 T C 2.039 176.747 174.700 0.013 0.000 1.039 44 T CA 1.638 63.788 62.100 0.084 0.000 1.153 44 T CB -0.459 68.472 68.868 0.103 0.000 0.863 44 T HN 0.385 nan 8.240 nan 0.000 0.428 45 A N 0.969 123.761 122.820 -0.046 0.000 1.908 45 A HA -0.079 4.258 4.320 0.028 0.000 0.218 45 A C 2.619 180.128 177.584 -0.126 0.000 1.181 45 A CA 1.632 53.624 52.037 -0.075 0.000 0.627 45 A CB -1.130 17.818 19.000 -0.086 0.000 0.818 45 A HN 0.355 nan 8.150 nan 0.000 0.445 46 V N -0.000 119.796 119.914 -0.196 0.000 2.255 46 V HA -0.307 3.829 4.120 0.028 0.000 0.247 46 V C 3.055 179.059 176.094 -0.151 0.000 1.051 46 V CA 2.077 64.219 62.300 -0.264 0.000 1.018 46 V CB -1.415 30.187 31.823 -0.367 0.000 0.641 46 V HN 0.632 nan 8.190 nan 0.000 0.445 47 A N -0.539 122.243 122.820 -0.064 0.000 2.032 47 A HA -0.290 4.047 4.320 0.028 0.000 0.221 47 A C 2.159 179.749 177.584 0.009 0.000 1.165 47 A CA 2.227 54.294 52.037 0.049 0.000 0.645 47 A CB -0.437 18.722 19.000 0.266 0.000 0.807 47 A HN 0.712 nan 8.150 nan 0.000 0.453 48 E N -1.421 118.768 120.200 -0.018 0.000 2.060 48 E HA -0.030 4.337 4.350 0.028 0.000 0.189 48 E C 1.960 178.531 176.600 -0.048 0.000 0.974 48 E CA 0.923 57.308 56.400 -0.025 0.000 0.808 48 E CB -0.222 29.464 29.700 -0.023 0.000 0.768 48 E HN 0.574 nan 8.360 nan 0.000 0.453 49 M N 0.554 120.106 119.600 -0.079 0.000 2.192 49 M HA -0.136 4.361 4.480 0.028 0.000 0.259 49 M C 0.236 176.490 176.300 -0.077 0.000 1.071 49 M CA 1.314 56.559 55.300 -0.091 0.000 1.082 49 M CB 0.071 32.587 32.600 -0.140 0.000 1.373 49 M HN -0.027 nan 8.290 nan 0.000 0.408 50 I N 0.134 120.660 120.570 -0.073 0.000 2.378 50 I HA 0.123 4.309 4.170 0.028 0.000 0.291 50 I C -0.194 175.903 176.117 -0.033 0.000 0.992 50 I CA -0.691 60.574 61.300 -0.058 0.000 1.154 50 I CB 1.746 39.701 38.000 -0.075 0.000 1.315 50 I HN 0.116 nan 8.210 nan 0.000 0.448 51 Q N 7.008 126.795 119.800 -0.021 0.000 2.452 51 Q HA 0.593 4.950 4.340 0.028 0.000 0.230 51 Q C -1.160 174.837 176.000 -0.004 0.000 1.180 51 Q CA -0.225 55.571 55.803 -0.011 0.000 0.914 51 Q CB 0.588 29.321 28.738 -0.008 0.000 1.408 51 Q HN 0.449 nan 8.270 nan 0.000 0.520 52 L N 1.082 122.304 121.223 -0.002 0.000 2.622 52 L HA 0.269 4.626 4.340 0.028 0.000 0.258 52 L C -0.415 176.460 176.870 0.008 0.000 0.996 52 L CA -0.573 54.272 54.840 0.007 0.000 0.858 52 L CB 2.464 44.530 42.059 0.012 0.000 1.449 52 L HN 0.622 nan 8.230 nan 0.000 0.411 53 S N 2.021 117.726 115.700 0.009 0.000 3.225 53 S HA -0.102 4.385 4.470 0.028 0.000 0.378 53 S C 1.355 175.957 174.600 0.003 0.000 1.190 53 S CA 0.673 58.873 58.200 0.000 0.000 1.104 53 S CB 0.008 63.211 63.200 0.005 0.000 0.795 53 S HN 0.712 nan 8.310 nan 0.000 0.517 54 K N 5.461 125.848 120.400 -0.021 0.000 2.077 54 K HA -0.157 4.179 4.320 0.028 0.000 0.213 54 K C -0.979 175.581 176.600 -0.067 0.000 1.051 54 K CA 2.207 58.472 56.287 -0.036 0.000 0.929 54 K CB -1.110 31.306 32.500 -0.141 0.000 0.715 54 K HN 0.525 nan 8.250 nan 0.000 0.451 55 P HA -0.215 nan 4.420 nan 0.000 0.214 55 P C 1.303 178.640 177.300 0.062 0.000 1.169 55 P CA 2.668 65.730 63.100 -0.064 0.000 0.908 55 P CB -0.363 31.309 31.700 -0.047 0.000 0.791 56 T N -2.692 111.900 114.554 0.063 0.000 2.746 56 T HA -0.123 4.244 4.350 0.028 0.000 0.267 56 T C 1.814 176.577 174.700 0.105 0.000 1.039 56 T CA 1.572 63.729 62.100 0.095 0.000 1.142 56 T CB -1.622 67.294 68.868 0.080 0.000 0.866 56 T HN -0.109 nan 8.240 nan 0.000 0.444 57 V N 0.414 120.386 119.914 0.096 0.000 2.427 57 V HA -0.047 4.089 4.120 0.028 0.000 0.248 57 V C 2.377 178.524 176.094 0.088 0.000 1.051 57 V CA 1.323 63.656 62.300 0.056 0.000 1.048 57 V CB -1.064 30.792 31.823 0.054 0.000 0.666 57 V HN 0.292 nan 8.190 nan 0.000 0.456 58 F N 1.090 120.997 119.950 -0.071 0.000 2.146 58 F HA -0.045 4.499 4.527 0.028 0.000 0.298 58 F C 2.486 178.259 175.800 -0.044 0.000 1.096 58 F CA 1.081 59.041 58.000 -0.067 0.000 1.275 58 F CB -1.144 37.838 39.000 -0.030 0.000 1.008 58 F HN 0.090 nan 8.300 nan 0.000 0.480 59 A N -0.863 122.081 122.820 0.207 0.000 1.940 59 A HA -0.186 4.150 4.320 0.028 0.000 0.219 59 A C 2.265 179.968 177.584 0.199 0.000 1.176 59 A CA 2.338 54.490 52.037 0.192 0.000 0.631 59 A CB -1.252 17.867 19.000 0.198 0.000 0.814 59 A HN 0.362 nan 8.150 nan 0.000 0.446 60 T N -0.557 114.039 114.554 0.070 0.000 2.770 60 T HA -0.076 4.291 4.350 0.028 0.000 0.263 60 T C 1.910 176.304 174.700 -0.510 0.000 1.039 60 T CA 1.387 63.372 62.100 -0.191 0.000 1.142 60 T CB -0.395 68.276 68.868 -0.329 0.000 0.868 60 T HN 0.148 nan 8.240 nan 0.000 0.435 61 V N 2.989 122.628 119.914 -0.458 0.000 2.324 61 V HA -0.255 3.881 4.120 0.028 0.000 0.250 61 V C 2.441 178.380 176.094 -0.258 0.000 1.060 61 V CA 1.635 63.651 62.300 -0.472 0.000 1.042 61 V CB -0.677 30.826 31.823 -0.533 0.000 0.650 61 V HN 0.485 nan 8.190 nan 0.000 0.450 62 N N -0.370 118.271 118.700 -0.098 0.000 2.043 62 N HA -0.233 4.524 4.740 0.028 0.000 0.193 62 N C 1.615 177.267 175.510 0.237 0.000 1.037 62 N CA 2.138 55.234 53.050 0.077 0.000 0.851 62 N CB -0.613 37.952 38.487 0.131 0.000 1.027 62 N HN 0.846 nan 8.380 nan 0.000 0.422 63 W N 1.663 123.054 121.300 0.152 0.000 2.358 63 W HA 0.006 4.681 4.660 0.026 0.000 0.303 63 W C 1.756 178.354 176.519 0.131 0.000 1.208 63 W CA 0.433 57.856 57.345 0.130 0.000 1.274 63 W CB -1.162 28.378 29.460 0.134 0.000 1.138 63 W HN -0.129 nan 8.180 nan 0.000 0.515 64 F N 0.464 120.085 119.950 -0.548 0.000 2.147 64 F HA -0.231 4.314 4.527 0.031 0.000 0.301 64 F C 2.537 178.237 175.800 -0.167 0.000 1.084 64 F CA 1.931 59.673 58.000 -0.430 0.000 1.268 64 F CB -1.797 36.980 39.000 -0.372 0.000 1.009 64 F HN 0.059 nan 8.300 nan 0.000 0.486 65 Y N -0.230 120.068 120.300 -0.003 0.000 2.034 65 Y HA -0.296 4.273 4.550 0.031 0.000 0.269 65 Y C 2.710 178.596 175.900 -0.024 0.000 1.125 65 Y CA 1.322 59.421 58.100 -0.002 0.000 1.097 65 Y CB -1.274 37.199 38.460 0.021 0.000 0.978 65 Y HN 0.093 nan 8.280 nan 0.000 0.480 66 C N 0.701 119.895 119.300 -0.177 0.000 2.234 66 C HA -0.420 4.057 4.460 0.028 0.000 0.257 66 C C 3.052 177.878 174.990 -0.274 0.000 1.090 66 C CA 2.670 61.558 59.018 -0.217 0.000 1.810 66 C CB -1.801 25.943 27.740 0.007 0.000 1.873 66 C HN 0.796 nan 8.230 nan 0.000 0.404 67 A N -1.299 121.364 122.820 -0.261 0.000 2.032 67 A HA 0.179 4.515 4.320 0.028 0.000 0.221 67 A C 1.867 179.113 177.584 -0.564 0.000 1.165 67 A CA 2.490 54.222 52.037 -0.509 0.000 0.645 67 A CB -0.990 17.459 19.000 -0.918 0.000 0.807 67 A HN 1.986 nan 8.150 nan 0.000 0.453 68 G N -3.727 104.816 108.800 -0.428 0.000 2.131 68 G HA2 -0.233 3.744 3.960 0.028 0.000 0.201 68 G HA3 -0.233 3.744 3.960 0.028 0.000 0.201 68 G C 0.391 175.295 174.900 0.007 0.000 1.000 68 G CA 0.440 45.420 45.100 -0.200 0.000 0.680 68 G HN 0.377 nan 8.290 nan 0.000 0.514 69 Y N -0.032 120.208 120.300 -0.099 0.000 2.365 69 Y HA 0.351 4.917 4.550 0.026 0.000 0.293 69 Y C 1.895 177.734 175.900 -0.103 0.000 1.119 69 Y CA 0.298 58.313 58.100 -0.143 0.000 1.203 69 Y CB 0.105 38.358 38.460 -0.345 0.000 1.026 69 Y HN 0.642 nan 8.280 nan 0.000 0.549 70 I N -1.951 118.691 120.570 0.119 0.000 2.466 70 I HA 0.453 4.639 4.170 0.028 0.000 0.289 70 I C -1.084 175.157 176.117 0.207 0.000 1.026 70 I CA -1.095 60.230 61.300 0.043 0.000 1.078 70 I CB 2.014 39.965 38.000 -0.082 0.000 1.249 70 I HN -0.259 nan 8.210 nan 0.000 0.429 71 D N 5.122 125.611 120.400 0.150 0.000 2.341 71 D HA 0.165 4.821 4.640 0.028 0.000 0.245 71 D C -0.540 175.889 176.300 0.214 0.000 1.106 71 D CA 0.233 54.350 54.000 0.195 0.000 0.905 71 D CB 1.915 42.775 40.800 0.100 0.000 1.202 71 D HN 0.687 nan 8.370 nan 0.000 0.426 72 E N 0.367 120.677 120.200 0.183 0.000 2.183 72 E HA 0.389 4.756 4.350 0.028 0.000 0.271 72 E C -1.211 175.323 176.600 -0.111 0.000 0.919 72 E CA -0.561 55.782 56.400 -0.096 0.000 0.781 72 E CB 1.154 30.700 29.700 -0.257 0.000 1.140 72 E HN 0.198 nan 8.360 nan 0.000 0.402 73 T N 3.464 117.899 114.554 -0.199 0.000 2.881 73 T HA 0.326 4.693 4.350 0.028 0.000 0.290 73 T C -0.607 173.996 174.700 -0.161 0.000 1.000 73 T CA -0.737 61.287 62.100 -0.127 0.000 0.978 73 T CB 1.126 69.949 68.868 -0.075 0.000 0.997 73 T HN 0.341 nan 8.240 nan 0.000 0.443 74 R N 2.089 122.522 120.500 -0.113 0.000 2.296 74 R HA 0.456 4.813 4.340 0.028 0.000 0.323 74 R C -0.881 175.372 176.300 -0.078 0.000 1.067 74 R CA -0.065 55.974 56.100 -0.101 0.000 0.946 74 R CB -0.007 30.252 30.300 -0.068 0.000 0.991 74 R HN 0.423 nan 8.270 nan 0.000 0.448 75 V N 5.225 125.089 119.914 -0.083 0.000 2.349 75 V HA 0.414 4.550 4.120 0.028 0.000 0.284 75 V C 1.266 177.332 176.094 -0.046 0.000 1.014 75 V CA 0.131 62.395 62.300 -0.059 0.000 0.826 75 V CB 0.734 32.520 31.823 -0.061 0.000 1.009 75 V HN 1.034 nan 8.190 nan 0.000 0.431 76 G N 5.323 114.103 108.800 -0.034 0.000 2.952 76 G HA2 -0.421 3.556 3.960 0.028 0.000 0.346 76 G HA3 -0.421 3.556 3.960 0.028 0.000 0.346 76 G C 1.142 176.025 174.900 -0.027 0.000 1.191 76 G CA 1.536 46.620 45.100 -0.026 0.000 0.961 76 G HN 0.643 nan 8.290 nan 0.000 0.588 77 R N 0.980 121.464 120.500 -0.027 0.000 2.146 77 R HA 0.404 4.760 4.340 0.028 0.000 0.206 77 R C 1.892 178.174 176.300 -0.031 0.000 1.049 77 R CA 1.271 57.357 56.100 -0.023 0.000 1.029 77 R CB 0.078 30.369 30.300 -0.014 0.000 0.949 77 R HN 0.743 nan 8.270 nan 0.000 0.471 78 S N 0.118 115.793 115.700 -0.042 0.000 2.747 78 S HA 0.355 4.842 4.470 0.028 0.000 0.300 78 S C -0.921 173.616 174.600 -0.105 0.000 1.121 78 S CA -0.958 57.209 58.200 -0.055 0.000 0.995 78 S CB 1.536 64.712 63.200 -0.040 0.000 1.113 78 S HN 0.194 nan 8.310 nan 0.000 0.547 79 K N 1.172 121.482 120.400 -0.150 0.000 2.185 79 K HA 0.596 4.932 4.320 0.028 0.000 0.269 79 K C -0.942 175.388 176.600 -0.450 0.000 0.987 79 K CA -0.783 55.316 56.287 -0.312 0.000 0.865 79 K CB 0.763 33.048 32.500 -0.358 0.000 1.090 79 K HN 0.490 nan 8.250 nan 0.000 0.450 80 I N 3.283 123.550 120.570 -0.506 0.000 2.465 80 I HA 0.304 4.491 4.170 0.028 0.000 0.291 80 I C -0.905 174.925 176.117 -0.479 0.000 1.014 80 I CA -1.034 60.046 61.300 -0.367 0.000 1.093 80 I CB 1.091 39.002 38.000 -0.149 0.000 1.267 80 I HN 0.610 nan 8.210 nan 0.000 0.431 81 Y N 3.223 123.558 120.300 0.057 0.000 2.377 81 Y HA 0.578 5.144 4.550 0.027 0.000 0.339 81 Y C 0.879 176.884 175.900 0.174 0.000 1.011 81 Y CA -0.622 57.540 58.100 0.102 0.000 1.093 81 Y CB 2.032 40.584 38.460 0.153 0.000 1.201 81 Y HN 0.604 nan 8.280 nan 0.000 0.455 82 T N -0.304 114.351 114.554 0.169 0.000 2.907 82 T HA 0.691 5.058 4.350 0.028 0.000 0.290 82 T C -0.733 173.882 174.700 -0.143 0.000 1.066 82 T CA -1.102 61.035 62.100 0.061 0.000 1.012 82 T CB 0.993 69.900 68.868 0.065 0.000 1.184 82 T HN 0.488 nan 8.240 nan 0.000 0.522 83 L N 2.662 123.775 121.223 -0.183 0.000 2.426 83 L HA 0.377 4.734 4.340 0.028 0.000 0.271 83 L C 1.378 178.218 176.870 -0.049 0.000 1.169 83 L CA -0.675 54.057 54.840 -0.180 0.000 0.836 83 L CB 0.797 42.779 42.059 -0.128 0.000 1.112 83 L HN 1.001 nan 8.230 nan 0.000 0.465 84 S N 0.590 116.281 115.700 -0.016 0.000 2.626 84 S HA 0.060 4.546 4.470 0.028 0.000 0.257 84 S C 0.704 175.314 174.600 0.017 0.000 1.288 84 S CA -0.687 57.526 58.200 0.023 0.000 0.980 84 S CB 0.677 63.908 63.200 0.052 0.000 0.975 84 S HN 0.635 nan 8.310 nan 0.000 0.577 85 D N -0.127 120.289 120.400 0.027 0.000 2.218 85 D HA -0.083 4.574 4.640 0.028 0.000 0.204 85 D C 1.741 178.051 176.300 0.016 0.000 0.976 85 D CA 0.747 54.759 54.000 0.021 0.000 0.853 85 D CB -0.265 40.551 40.800 0.027 0.000 0.939 85 D HN 0.376 nan 8.370 nan 0.000 0.481 86 L N 1.361 122.603 121.223 0.031 0.000 2.005 86 L HA 0.026 4.383 4.340 0.028 0.000 0.207 86 L C 2.370 179.222 176.870 -0.030 0.000 1.072 86 L CA 1.994 56.852 54.840 0.031 0.000 0.744 86 L CB -1.045 41.078 42.059 0.106 0.000 0.895 86 L HN 0.004 nan 8.230 nan 0.000 0.433 87 G N -0.771 108.015 108.800 -0.022 0.000 2.476 87 G HA2 -0.257 3.720 3.960 0.028 0.000 0.218 87 G HA3 -0.257 3.720 3.960 0.028 0.000 0.218 87 G C 1.548 176.412 174.900 -0.060 0.000 1.164 87 G CA 1.357 46.403 45.100 -0.090 0.000 0.768 87 G HN 0.347 nan 8.290 nan 0.000 0.560 88 V N 0.522 120.420 119.914 -0.026 0.000 2.332 88 V HA -0.154 3.983 4.120 0.028 0.000 0.248 88 V C 2.787 178.874 176.094 -0.010 0.000 1.055 88 V CA 2.035 64.333 62.300 -0.003 0.000 1.038 88 V CB -0.338 31.489 31.823 0.005 0.000 0.651 88 V HN 0.323 nan 8.190 nan 0.000 0.450 89 E N -0.025 120.158 120.200 -0.029 0.000 2.106 89 E HA -0.148 4.219 4.350 0.028 0.000 0.192 89 E C 2.165 178.718 176.600 -0.079 0.000 0.984 89 E CA 1.346 57.721 56.400 -0.042 0.000 0.806 89 E CB -0.187 29.490 29.700 -0.038 0.000 0.750 89 E HN 0.626 nan 8.360 nan 0.000 0.458 90 I N 0.379 120.881 120.570 -0.113 0.000 2.179 90 I HA -0.249 3.937 4.170 0.028 0.000 0.242 90 I C 2.485 178.553 176.117 -0.080 0.000 1.088 90 I CA 0.719 61.913 61.300 -0.175 0.000 1.357 90 I CB -0.441 37.417 38.000 -0.236 0.000 1.051 90 I HN -0.083 nan 8.210 nan 0.000 0.409 91 V N 0.653 120.612 119.914 0.075 0.000 2.392 91 V HA -0.242 3.895 4.120 0.028 0.000 0.249 91 V C 2.542 178.718 176.094 0.137 0.000 1.059 91 V CA 1.726 64.155 62.300 0.215 0.000 1.051 91 V CB -0.620 31.284 31.823 0.135 0.000 0.658 91 V HN 0.409 nan 8.190 nan 0.000 0.455 92 E N -0.738 119.483 120.200 0.035 0.000 2.204 92 E HA -0.205 4.162 4.350 0.028 0.000 0.195 92 E C 2.247 178.834 176.600 -0.022 0.000 0.990 92 E CA 1.469 57.877 56.400 0.013 0.000 0.821 92 E CB -0.423 29.272 29.700 -0.007 0.000 0.750 92 E HN 0.656 nan 8.360 nan 0.000 0.477 93 C N -0.062 119.169 119.300 -0.115 0.000 2.473 93 C HA -0.104 4.373 4.460 0.028 0.000 0.279 93 C C 2.480 177.398 174.990 -0.121 0.000 1.250 93 C CA 0.411 59.309 59.018 -0.199 0.000 1.713 93 C CB -1.392 26.098 27.740 -0.416 0.000 2.066 93 C HN 0.385 nan 8.230 nan 0.000 0.474 94 F N 1.081 121.065 119.950 0.057 0.000 2.120 94 F HA -0.215 4.329 4.527 0.029 0.000 0.300 94 F C 2.579 178.424 175.800 0.075 0.000 1.095 94 F CA 1.705 59.764 58.000 0.098 0.000 1.249 94 F CB -0.496 38.611 39.000 0.177 0.000 0.995 94 F HN 0.218 nan 8.300 nan 0.000 0.480 95 K N 0.454 120.994 120.400 0.232 0.000 2.044 95 K HA -0.258 4.079 4.320 0.028 0.000 0.210 95 K C 1.978 178.636 176.600 0.096 0.000 1.049 95 K CA 1.956 58.326 56.287 0.139 0.000 0.927 95 K CB -0.249 32.307 32.500 0.094 0.000 0.713 95 K HN 0.412 nan 8.250 nan 0.000 0.443 96 Q N -0.306 119.534 119.800 0.067 0.000 2.187 96 Q HA -0.077 4.280 4.340 0.028 0.000 0.199 96 Q C 1.930 177.957 176.000 0.045 0.000 0.957 96 Q CA 0.992 56.819 55.803 0.040 0.000 0.857 96 Q CB 0.166 28.911 28.738 0.011 0.000 0.929 96 Q HN 0.219 nan 8.270 nan 0.000 0.453 97 K N 0.430 120.869 120.400 0.064 0.000 2.103 97 K HA -0.040 4.297 4.320 0.028 0.000 0.204 97 K C 2.026 178.675 176.600 0.081 0.000 1.052 97 K CA 0.991 57.319 56.287 0.068 0.000 0.945 97 K CB -0.024 32.528 32.500 0.087 0.000 0.722 97 K HN 0.103 nan 8.250 nan 0.000 0.443 98 A N 1.094 123.980 122.820 0.109 0.000 1.898 98 A HA -0.152 4.185 4.320 0.028 0.000 0.216 98 A C 2.038 179.658 177.584 0.060 0.000 1.181 98 A CA 1.151 53.241 52.037 0.088 0.000 0.620 98 A CB -0.305 18.760 19.000 0.109 0.000 0.819 98 A HN 0.092 nan 8.150 nan 0.000 0.442 99 M N 0.474 120.108 119.600 0.056 0.000 2.180 99 M HA -0.106 4.391 4.480 0.028 0.000 0.260 99 M C 1.100 177.419 176.300 0.030 0.000 1.071 99 M CA 1.337 56.660 55.300 0.040 0.000 1.096 99 M CB -1.617 31.004 32.600 0.035 0.000 1.276 99 M HN 0.477 nan 8.290 nan 0.000 0.426 100 E N 0.000 120.217 120.200 0.028 0.000 2.725 100 E HA 0.000 4.367 4.350 0.028 0.000 0.291 100 E CA 0.000 56.412 56.400 0.021 0.000 0.976 100 E CB 0.000 29.710 29.700 0.016 0.000 0.812 100 E HN 0.000 nan 8.360 nan 0.000 0.440