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 3m8e_1_A DATA FIRST_RESID -15 DATA SEQUENCE HHHHXXXXXX XXXXXXXXXX XFYTLNIAEI AERIGNDDCA YQVLMAFINE DATA SEQUENCE NGEAQMLNKT AVAEMIQLSK PTVFATVNSF YCAGYIDETR VGRSKIYTLS DATA SEQUENCE DLGVEIVECF KQKAMEMR 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 -15 H HA 0.000 nan 4.556 nan 0.000 0.296 -15 H C 0.000 175.140 175.328 -0.314 0.000 0.993 -15 H CA 0.000 55.801 56.048 -0.412 0.000 1.023 -15 H CB 0.000 29.453 29.762 -0.515 0.000 1.292 -14 H N -0.886 118.243 119.070 0.098 0.000 2.505 -14 H HA 0.175 4.750 4.556 0.031 0.000 0.286 -14 H C -0.238 175.204 175.328 0.190 0.000 1.072 -14 H CA 0.190 56.311 56.048 0.122 0.000 1.141 -14 H CB 0.193 30.025 29.762 0.115 0.000 1.550 -14 H HN 0.732 nan 8.280 nan 0.000 0.547 -13 H N -3.001 116.294 119.070 0.374 0.000 2.505 -13 H HA 0.261 4.836 4.556 0.032 0.000 0.260 -13 H C -0.120 175.319 175.328 0.185 0.000 1.168 -13 H CA -0.719 55.449 56.048 0.200 0.000 0.945 -13 H CB -0.832 28.957 29.762 0.045 0.000 1.800 -13 H HN 0.216 nan 8.280 nan 0.000 0.586 7 Y N 1.141 121.577 120.300 0.227 0.000 2.470 7 Y HA 0.514 5.071 4.550 0.011 0.000 0.341 7 Y C -0.638 175.308 175.900 0.076 0.000 1.021 7 Y CA -0.720 57.459 58.100 0.130 0.000 1.025 7 Y CB 1.808 40.339 38.460 0.118 0.000 1.266 7 Y HN -0.136 nan 8.280 nan 0.000 0.448 8 T N 7.399 121.743 114.554 -0.350 0.000 2.747 8 T HA 0.287 4.656 4.350 0.031 0.000 0.301 8 T C -0.834 173.813 174.700 -0.088 0.000 0.952 8 T CA -0.208 61.786 62.100 -0.177 0.000 0.983 8 T CB -0.071 68.681 68.868 -0.194 0.000 0.930 8 T HN 0.444 nan 8.240 nan 0.000 0.494 9 L N 4.329 125.642 121.223 0.149 0.000 2.292 9 L HA 0.434 4.793 4.340 0.031 0.000 0.284 9 L C 0.257 177.190 176.870 0.105 0.000 1.065 9 L CA -0.428 54.552 54.840 0.232 0.000 0.806 9 L CB 0.929 43.126 42.059 0.231 0.000 1.175 9 L HN 0.387 nan 8.230 nan 0.000 0.431 10 N N 5.156 123.915 118.700 0.098 0.000 2.482 10 N HA 0.079 4.838 4.740 0.031 0.000 0.242 10 N C 1.032 176.559 175.510 0.029 0.000 1.100 10 N CA -0.079 52.997 53.050 0.043 0.000 0.946 10 N CB 0.409 38.916 38.487 0.034 0.000 1.227 10 N HN 0.758 nan 8.380 nan 0.000 0.508 11 I N 0.900 121.473 120.570 0.005 0.000 2.761 11 I HA 0.023 4.212 4.170 0.031 0.000 0.261 11 I C 1.720 177.802 176.117 -0.059 0.000 1.198 11 I CA 0.474 61.757 61.300 -0.028 0.000 1.482 11 I CB -0.106 37.868 38.000 -0.044 0.000 1.100 11 I HN 0.266 nan 8.210 nan 0.000 0.445 12 A N 1.880 124.666 122.820 -0.056 0.000 1.902 12 A HA -0.190 4.149 4.320 0.031 0.000 0.217 12 A C 2.267 179.801 177.584 -0.083 0.000 1.181 12 A CA 1.927 53.913 52.037 -0.086 0.000 0.623 12 A CB -0.638 18.322 19.000 -0.066 0.000 0.818 12 A HN 0.592 nan 8.150 nan 0.000 0.443 13 E N -0.386 119.790 120.200 -0.040 0.000 2.106 13 E HA -0.099 4.270 4.350 0.031 0.000 0.192 13 E C 1.867 178.463 176.600 -0.007 0.000 0.984 13 E CA 0.980 57.368 56.400 -0.020 0.000 0.806 13 E CB -0.269 29.435 29.700 0.007 0.000 0.750 13 E HN 0.699 nan 8.360 nan 0.000 0.458 14 I N 1.327 121.897 120.570 -0.000 0.000 2.208 14 I HA -0.289 3.900 4.170 0.031 0.000 0.245 14 I C 2.584 178.708 176.117 0.011 0.000 1.097 14 I CA 1.025 62.338 61.300 0.021 0.000 1.363 14 I CB -0.343 37.660 38.000 0.005 0.000 1.051 14 I HN 0.084 nan 8.210 nan 0.000 0.413 15 A N 0.356 123.131 122.820 -0.075 0.000 1.902 15 A HA -0.276 4.062 4.320 0.031 0.000 0.217 15 A C 2.208 179.681 177.584 -0.185 0.000 1.181 15 A CA 2.087 53.999 52.037 -0.208 0.000 0.623 15 A CB -0.588 18.084 19.000 -0.547 0.000 0.818 15 A HN 0.423 nan 8.150 nan 0.000 0.443 16 E N -0.007 120.109 120.200 -0.139 0.000 2.058 16 E HA -0.186 4.183 4.350 0.031 0.000 0.194 16 E C 2.226 178.834 176.600 0.014 0.000 0.997 16 E CA 1.660 58.014 56.400 -0.077 0.000 0.801 16 E CB -0.162 29.502 29.700 -0.061 0.000 0.746 16 E HN 0.605 nan 8.360 nan 0.000 0.450 17 R N -0.200 120.329 120.500 0.048 0.000 2.066 17 R HA -0.022 4.337 4.340 0.031 0.000 0.232 17 R C 2.570 178.960 176.300 0.150 0.000 1.131 17 R CA 1.479 57.632 56.100 0.087 0.000 0.955 17 R CB -0.395 29.958 30.300 0.088 0.000 0.851 17 R HN 0.284 nan 8.270 nan 0.000 0.432 18 I N 0.217 120.919 120.570 0.219 0.000 2.208 18 I HA -0.199 3.989 4.170 0.031 0.000 0.245 18 I C 2.503 178.845 176.117 0.375 0.000 1.097 18 I CA 1.506 63.012 61.300 0.342 0.000 1.363 18 I CB -0.707 37.558 38.000 0.442 0.000 1.051 18 I HN 0.340 nan 8.210 nan 0.000 0.413 19 G N 0.810 109.839 108.800 0.382 0.000 2.462 19 G HA2 -0.233 3.746 3.960 0.031 0.000 0.220 19 G HA3 -0.233 3.746 3.960 0.031 0.000 0.220 19 G C 1.316 176.248 174.900 0.054 0.000 1.121 19 G CA 0.731 45.977 45.100 0.244 0.000 0.758 19 G HN 0.354 nan 8.290 nan 0.000 0.559 20 N N 0.398 119.146 118.700 0.079 0.000 2.280 20 N HA 0.035 4.794 4.740 0.031 0.000 0.192 20 N C -0.503 175.046 175.510 0.066 0.000 1.109 20 N CA 0.152 53.229 53.050 0.046 0.000 0.855 20 N CB 0.612 39.121 38.487 0.037 0.000 0.974 20 N HN 0.226 nan 8.380 nan 0.000 0.482 21 D N 0.867 121.335 120.400 0.113 0.000 2.414 21 D HA 0.114 4.773 4.640 0.031 0.000 0.232 21 D C 0.232 176.618 176.300 0.143 0.000 1.070 21 D CA -0.380 53.692 54.000 0.121 0.000 0.839 21 D CB 1.265 42.155 40.800 0.150 0.000 1.079 21 D HN -0.167 nan 8.370 nan 0.000 0.521 22 D N 2.197 122.657 120.400 0.101 0.000 2.104 22 D HA -0.171 4.488 4.640 0.031 0.000 0.194 22 D C 1.868 178.248 176.300 0.134 0.000 0.994 22 D CA 0.947 55.015 54.000 0.113 0.000 0.830 22 D CB -0.164 40.677 40.800 0.069 0.000 0.959 22 D HN 0.443 nan 8.370 nan 0.000 0.452 23 C N 0.867 120.221 119.300 0.089 0.000 2.453 23 C HA 0.072 4.551 4.460 0.031 0.000 0.277 23 C C 2.921 177.942 174.990 0.051 0.000 1.262 23 C CA 1.248 60.295 59.018 0.047 0.000 1.718 23 C CB -1.062 26.684 27.740 0.010 0.000 2.031 23 C HN 0.348 nan 8.230 nan 0.000 0.480 24 A N -0.908 121.980 122.820 0.114 0.000 1.917 24 A HA -0.224 4.115 4.320 0.031 0.000 0.219 24 A C 2.075 179.853 177.584 0.323 0.000 1.182 24 A CA 2.111 54.289 52.037 0.234 0.000 0.633 24 A CB -1.274 17.954 19.000 0.380 0.000 0.819 24 A HN 0.814 nan 8.150 nan 0.000 0.448 25 Y N 0.457 120.836 120.300 0.131 0.000 2.145 25 Y HA -0.225 4.343 4.550 0.030 0.000 0.286 25 Y C 2.496 178.389 175.900 -0.010 0.000 1.145 25 Y CA 2.313 60.431 58.100 0.030 0.000 1.148 25 Y CB -0.434 38.033 38.460 0.011 0.000 0.981 25 Y HN 0.450 nan 8.280 nan 0.000 0.507 26 Q N -0.946 118.842 119.800 -0.020 0.000 2.119 26 Q HA -0.128 4.230 4.340 0.031 0.000 0.201 26 Q C 2.315 178.250 176.000 -0.108 0.000 0.972 26 Q CA 1.653 57.383 55.803 -0.120 0.000 0.847 26 Q CB -0.156 28.573 28.738 -0.015 0.000 0.903 26 Q HN 0.385 nan 8.270 nan 0.000 0.433 27 V N 0.960 120.850 119.914 -0.041 0.000 2.295 27 V HA -0.255 3.884 4.120 0.031 0.000 0.246 27 V C 2.160 178.389 176.094 0.226 0.000 1.049 27 V CA 1.453 63.741 62.300 -0.020 0.000 1.024 27 V CB -0.496 31.188 31.823 -0.231 0.000 0.648 27 V HN 0.302 nan 8.190 nan 0.000 0.447 28 L N -0.589 120.858 121.223 0.374 0.000 1.989 28 L HA -0.166 4.193 4.340 0.031 0.000 0.211 28 L C 2.283 179.221 176.870 0.114 0.000 1.071 28 L CA 2.144 57.195 54.840 0.353 0.000 0.749 28 L CB -0.440 41.721 42.059 0.170 0.000 0.890 28 L HN 0.186 nan 8.230 nan 0.000 0.431 29 M N -0.849 118.647 119.600 -0.174 0.000 2.476 29 M HA 0.027 4.526 4.480 0.031 0.000 0.262 29 M C 2.303 178.518 176.300 -0.142 0.000 1.079 29 M CA 1.135 56.285 55.300 -0.250 0.000 1.104 29 M CB -1.654 30.620 32.600 -0.542 0.000 1.409 29 M HN 0.422 nan 8.290 nan 0.000 0.467 30 A N -0.341 122.393 122.820 -0.142 0.000 1.978 30 A HA -0.148 4.191 4.320 0.031 0.000 0.220 30 A C 1.737 179.155 177.584 -0.278 0.000 1.170 30 A CA 1.370 53.261 52.037 -0.244 0.000 0.636 30 A CB -0.983 17.797 19.000 -0.366 0.000 0.810 30 A HN 0.418 nan 8.150 nan 0.000 0.448 31 F N -0.258 119.671 119.950 -0.035 0.000 2.811 31 F HA 0.200 4.747 4.527 0.033 0.000 0.301 31 F C 0.382 176.169 175.800 -0.021 0.000 1.151 31 F CA 0.113 58.108 58.000 -0.008 0.000 1.412 31 F CB 0.161 39.176 39.000 0.025 0.000 1.113 31 F HN 0.015 nan 8.300 nan 0.000 0.579 32 I N 1.682 122.298 120.570 0.077 0.000 2.339 32 I HA 0.156 4.345 4.170 0.031 0.000 0.290 32 I C -0.037 176.077 176.117 -0.005 0.000 0.994 32 I CA -0.794 60.525 61.300 0.031 0.000 1.191 32 I CB 0.549 38.548 38.000 -0.002 0.000 1.343 32 I HN 0.078 nan 8.210 nan 0.000 0.458 33 N N 5.555 124.258 118.700 0.005 0.000 2.418 33 N HA 0.075 4.833 4.740 0.031 0.000 0.283 33 N C 0.784 176.290 175.510 -0.007 0.000 1.267 33 N CA -0.488 52.558 53.050 -0.006 0.000 0.975 33 N CB 0.292 38.780 38.487 0.002 0.000 1.167 33 N HN 0.606 nan 8.380 nan 0.000 0.581 34 E N -1.274 118.922 120.200 -0.007 0.000 2.268 34 E HA -0.146 4.223 4.350 0.031 0.000 0.195 34 E C 0.184 176.786 176.600 0.002 0.000 0.995 34 E CA 0.864 57.261 56.400 -0.004 0.000 0.836 34 E CB -0.368 29.330 29.700 -0.004 0.000 0.763 34 E HN 0.467 nan 8.360 nan 0.000 0.491 35 N N 0.548 119.251 118.700 0.005 0.000 2.398 35 N HA 0.030 4.789 4.740 0.031 0.000 0.188 35 N C 1.035 176.552 175.510 0.011 0.000 1.122 35 N CA 0.980 54.035 53.050 0.008 0.000 0.866 35 N CB 0.985 39.478 38.487 0.009 0.000 0.970 35 N HN 0.471 nan 8.380 nan 0.000 0.462 36 G N 0.629 109.436 108.800 0.011 0.000 2.157 36 G HA2 -0.227 3.752 3.960 0.031 0.000 0.248 36 G HA3 -0.227 3.752 3.960 0.031 0.000 0.248 36 G C -0.143 174.768 174.900 0.019 0.000 0.979 36 G CA -0.090 45.018 45.100 0.014 0.000 0.650 36 G HN 0.272 nan 8.290 nan 0.000 0.529 37 E N 0.105 120.318 120.200 0.020 0.000 2.283 37 E HA 0.607 4.976 4.350 0.031 0.000 0.271 37 E C 0.495 177.120 176.600 0.041 0.000 1.031 37 E CA 0.020 56.436 56.400 0.027 0.000 0.868 37 E CB 1.519 31.233 29.700 0.024 0.000 1.094 37 E HN 0.713 nan 8.360 nan 0.000 0.401 38 A N 2.815 125.665 122.820 0.049 0.000 2.396 38 A HA 0.181 4.520 4.320 0.031 0.000 0.279 38 A C 0.224 177.864 177.584 0.094 0.000 1.165 38 A CA -0.306 51.779 52.037 0.079 0.000 0.824 38 A CB -0.106 18.932 19.000 0.062 0.000 1.100 38 A HN 0.549 nan 8.150 nan 0.000 0.516 39 Q N 2.538 122.419 119.800 0.135 0.000 2.248 39 Q HA 0.715 5.074 4.340 0.031 0.000 0.263 39 Q C -0.454 175.675 176.000 0.215 0.000 1.007 39 Q CA -0.973 54.905 55.803 0.126 0.000 0.877 39 Q CB 1.441 30.221 28.738 0.071 0.000 1.315 39 Q HN 0.777 nan 8.270 nan 0.000 0.454 40 M N 1.426 121.119 119.600 0.155 0.000 2.216 40 M HA 0.601 5.100 4.480 0.031 0.000 0.356 40 M C -1.446 174.949 176.300 0.158 0.000 1.205 40 M CA -0.402 55.011 55.300 0.189 0.000 1.122 40 M CB 0.656 33.319 32.600 0.104 0.000 1.571 40 M HN 0.583 nan 8.290 nan 0.000 0.464 41 L N 2.672 124.038 121.223 0.238 0.000 2.465 41 L HA 0.527 4.886 4.340 0.031 0.000 0.257 41 L C -0.838 176.135 176.870 0.173 0.000 0.988 41 L CA -1.059 53.837 54.840 0.094 0.000 0.827 41 L CB 2.544 44.504 42.059 -0.165 0.000 1.397 41 L HN 0.910 nan 8.230 nan 0.000 0.410 42 N N -0.038 118.704 118.700 0.071 0.000 2.458 42 N HA 0.315 5.073 4.740 0.031 0.000 0.271 42 N C 0.198 175.701 175.510 -0.012 0.000 1.210 42 N CA -0.809 52.294 53.050 0.087 0.000 0.978 42 N CB 0.865 39.364 38.487 0.019 0.000 1.206 42 N HN 0.440 nan 8.380 nan 0.000 0.536 43 K N -0.685 119.643 120.400 -0.120 0.000 2.063 43 K HA -0.136 4.203 4.320 0.031 0.000 0.208 43 K C 1.390 177.770 176.600 -0.368 0.000 1.048 43 K CA 1.927 57.922 56.287 -0.486 0.000 0.928 43 K CB -0.470 31.328 32.500 -1.170 0.000 0.713 43 K HN 0.600 nan 8.250 nan 0.000 0.442 44 T N 1.126 115.593 114.554 -0.145 0.000 2.720 44 T HA -0.183 4.185 4.350 0.031 0.000 0.268 44 T C 1.993 176.702 174.700 0.016 0.000 1.037 44 T CA 1.458 63.605 62.100 0.077 0.000 1.144 44 T CB -0.293 68.641 68.868 0.110 0.000 0.864 44 T HN 0.365 nan 8.240 nan 0.000 0.444 45 A N 1.090 123.886 122.820 -0.040 0.000 1.865 45 A HA -0.090 4.249 4.320 0.031 0.000 0.217 45 A C 2.606 180.121 177.584 -0.114 0.000 1.191 45 A CA 1.714 53.710 52.037 -0.069 0.000 0.623 45 A CB -1.162 17.789 19.000 -0.083 0.000 0.826 45 A HN 0.349 nan 8.150 nan 0.000 0.444 46 V N -0.036 119.772 119.914 -0.177 0.000 2.252 46 V HA -0.304 3.835 4.120 0.031 0.000 0.249 46 V C 3.059 179.086 176.094 -0.111 0.000 1.056 46 V CA 2.185 64.352 62.300 -0.223 0.000 1.022 46 V CB -1.402 30.251 31.823 -0.283 0.000 0.641 46 V HN 0.636 nan 8.190 nan 0.000 0.445 47 A N -0.766 122.037 122.820 -0.029 0.000 1.978 47 A HA -0.278 4.061 4.320 0.031 0.000 0.220 47 A C 2.288 179.887 177.584 0.025 0.000 1.170 47 A CA 1.952 54.026 52.037 0.061 0.000 0.636 47 A CB -0.532 18.616 19.000 0.247 0.000 0.810 47 A HN 0.651 nan 8.150 nan 0.000 0.448 48 E N -0.208 119.995 120.200 0.005 0.000 2.204 48 E HA -0.134 4.235 4.350 0.031 0.000 0.194 48 E C 1.831 178.416 176.600 -0.024 0.000 0.989 48 E CA 1.268 57.665 56.400 -0.005 0.000 0.824 48 E CB -0.142 29.553 29.700 -0.009 0.000 0.756 48 E HN 0.843 nan 8.360 nan 0.000 0.477 49 M N -0.438 119.134 119.600 -0.046 0.000 2.383 49 M HA 0.330 4.829 4.480 0.031 0.000 0.247 49 M C -0.297 175.976 176.300 -0.045 0.000 1.117 49 M CA 0.211 55.480 55.300 -0.052 0.000 0.995 49 M CB 0.457 33.011 32.600 -0.077 0.000 1.480 49 M HN -0.179 nan 8.290 nan 0.000 0.485 50 I N 1.780 122.330 120.570 -0.033 0.000 2.466 50 I HA 0.264 4.452 4.170 0.031 0.000 0.289 50 I C -0.220 175.892 176.117 -0.008 0.000 1.026 50 I CA -0.688 60.599 61.300 -0.022 0.000 1.078 50 I CB 2.156 40.138 38.000 -0.029 0.000 1.249 50 I HN 0.103 nan 8.210 nan 0.000 0.429 51 Q N 6.946 126.744 119.800 -0.003 0.000 3.247 51 Q HA 0.452 4.810 4.340 0.031 0.000 0.326 51 Q C -0.854 175.147 176.000 0.001 0.000 1.402 51 Q CA 0.157 55.959 55.803 -0.000 0.000 0.994 51 Q CB 0.024 28.763 28.738 0.001 0.000 1.647 51 Q HN 0.534 nan 8.270 nan 0.000 0.523 52 L N -0.516 120.707 121.223 0.000 0.000 2.359 52 L HA 0.425 4.784 4.340 0.031 0.000 0.256 52 L C 0.372 177.239 176.870 -0.005 0.000 1.026 52 L CA -1.129 53.711 54.840 -0.001 0.000 0.828 52 L CB 1.793 43.853 42.059 0.002 0.000 1.406 52 L HN 0.158 nan 8.230 nan 0.000 0.413 53 S N -0.294 115.398 115.700 -0.014 0.000 2.566 53 S HA 0.056 4.544 4.470 0.031 0.000 0.280 53 S C 0.732 175.311 174.600 -0.034 0.000 1.343 53 S CA -0.156 58.026 58.200 -0.031 0.000 1.036 53 S CB 0.761 63.938 63.200 -0.039 0.000 0.866 53 S HN 0.690 nan 8.310 nan 0.000 0.526 54 K N 2.087 122.434 120.400 -0.087 0.000 2.026 54 K HA -0.039 4.299 4.320 0.031 0.000 0.208 54 K C -0.815 175.664 176.600 -0.201 0.000 1.048 54 K CA 1.596 57.781 56.287 -0.169 0.000 0.929 54 K CB -1.338 30.929 32.500 -0.389 0.000 0.713 54 K HN 0.511 nan 8.250 nan 0.000 0.439 55 P HA -0.161 nan 4.420 nan 0.000 0.216 55 P C 1.131 178.428 177.300 -0.005 0.000 1.153 55 P CA 1.517 64.549 63.100 -0.113 0.000 0.858 55 P CB -0.056 31.588 31.700 -0.092 0.000 0.789 56 T N -0.772 113.778 114.554 -0.007 0.000 2.708 56 T HA -0.107 4.262 4.350 0.031 0.000 0.266 56 T C 1.842 176.555 174.700 0.023 0.000 1.037 56 T CA 1.427 63.530 62.100 0.005 0.000 1.146 56 T CB -1.035 67.830 68.868 -0.005 0.000 0.865 56 T HN -0.113 nan 8.240 nan 0.000 0.435 57 V N 0.756 120.709 119.914 0.064 0.000 2.307 57 V HA -0.102 4.037 4.120 0.031 0.000 0.245 57 V C 2.196 178.355 176.094 0.109 0.000 1.045 57 V CA 1.515 63.855 62.300 0.068 0.000 1.024 57 V CB -0.796 31.089 31.823 0.104 0.000 0.651 57 V HN 0.331 nan 8.190 nan 0.000 0.449 58 F N 1.081 120.980 119.950 -0.084 0.000 2.095 58 F HA -0.195 4.351 4.527 0.031 0.000 0.298 58 F C 2.469 178.216 175.800 -0.089 0.000 1.104 58 F CA 1.357 59.311 58.000 -0.077 0.000 1.232 58 F CB -1.298 37.676 39.000 -0.043 0.000 0.987 58 F HN 0.110 nan 8.300 nan 0.000 0.475 59 A N -0.741 122.148 122.820 0.116 0.000 1.933 59 A HA -0.167 4.172 4.320 0.031 0.000 0.218 59 A C 2.252 179.806 177.584 -0.049 0.000 1.175 59 A CA 2.212 54.267 52.037 0.030 0.000 0.628 59 A CB -1.267 17.747 19.000 0.023 0.000 0.814 59 A HN 0.376 nan 8.150 nan 0.000 0.444 60 T N -0.306 114.181 114.554 -0.112 0.000 2.777 60 T HA -0.103 4.266 4.350 0.031 0.000 0.266 60 T C 1.898 176.348 174.700 -0.417 0.000 1.040 60 T CA 1.497 63.427 62.100 -0.283 0.000 1.141 60 T CB -0.468 68.195 68.868 -0.343 0.000 0.868 60 T HN 0.160 nan 8.240 nan 0.000 0.444 61 V N 2.636 122.358 119.914 -0.321 0.000 2.255 61 V HA -0.218 3.921 4.120 0.031 0.000 0.247 61 V C 2.585 178.541 176.094 -0.229 0.000 1.051 61 V CA 1.615 63.728 62.300 -0.311 0.000 1.018 61 V CB -0.634 30.955 31.823 -0.390 0.000 0.641 61 V HN 0.530 nan 8.190 nan 0.000 0.445 62 N N -0.064 118.540 118.700 -0.159 0.000 2.149 62 N HA -0.151 4.607 4.740 0.031 0.000 0.188 62 N C 2.016 177.572 175.510 0.077 0.000 1.019 62 N CA 1.790 54.826 53.050 -0.023 0.000 0.857 62 N CB 0.007 38.506 38.487 0.019 0.000 0.997 62 N HN 0.467 nan 8.380 nan 0.000 0.426 63 S N 0.250 115.969 115.700 0.032 0.000 2.368 63 S HA -0.043 4.446 4.470 0.031 0.000 0.224 63 S C 1.653 176.332 174.600 0.131 0.000 1.029 63 S CA 0.633 58.872 58.200 0.064 0.000 0.988 63 S CB -0.285 62.948 63.200 0.055 0.000 0.838 63 S HN 0.279 nan 8.310 nan 0.000 0.462 64 F N 0.744 120.639 119.950 -0.091 0.000 2.216 64 F HA -0.024 4.523 4.527 0.032 0.000 0.300 64 F C 2.129 177.852 175.800 -0.129 0.000 1.085 64 F CA 0.026 57.949 58.000 -0.127 0.000 1.326 64 F CB -1.210 37.810 39.000 0.034 0.000 1.027 64 F HN 0.274 nan 8.300 nan 0.000 0.497 65 Y N -0.094 120.227 120.300 0.035 0.000 2.114 65 Y HA -0.260 4.311 4.550 0.034 0.000 0.284 65 Y C 2.564 178.451 175.900 -0.021 0.000 1.143 65 Y CA 1.527 59.642 58.100 0.025 0.000 1.135 65 Y CB -0.986 37.528 38.460 0.089 0.000 0.980 65 Y HN 0.026 nan 8.280 nan 0.000 0.499 66 C N 0.824 120.018 119.300 -0.177 0.000 2.401 66 C HA -0.172 4.307 4.460 0.031 0.000 0.276 66 C C 3.008 177.803 174.990 -0.325 0.000 1.233 66 C CA 1.383 60.233 59.018 -0.281 0.000 1.753 66 C CB -1.922 25.764 27.740 -0.089 0.000 2.029 66 C HN 0.728 nan 8.230 nan 0.000 0.478 67 A N -0.685 121.918 122.820 -0.363 0.000 2.168 67 A HA 0.363 4.702 4.320 0.031 0.000 0.215 67 A C 1.820 179.113 177.584 -0.485 0.000 1.152 67 A CA 1.452 53.166 52.037 -0.538 0.000 0.716 67 A CB -0.802 17.597 19.000 -1.001 0.000 0.794 67 A HN 1.391 nan 8.150 nan 0.000 0.465 68 G N -2.534 106.053 108.800 -0.356 0.000 2.137 68 G HA2 -0.281 3.697 3.960 0.031 0.000 0.237 68 G HA3 -0.281 3.697 3.960 0.031 0.000 0.237 68 G C 0.393 175.312 174.900 0.032 0.000 1.002 68 G CA 0.514 45.513 45.100 -0.168 0.000 0.702 68 G HN 0.407 nan 8.290 nan 0.000 0.515 69 Y N -0.275 119.939 120.300 -0.143 0.000 2.448 69 Y HA 0.381 4.949 4.550 0.030 0.000 0.289 69 Y C 1.879 177.684 175.900 -0.159 0.000 1.114 69 Y CA 0.136 58.119 58.100 -0.195 0.000 1.235 69 Y CB 0.101 38.325 38.460 -0.392 0.000 1.045 69 Y HN 0.663 nan 8.280 nan 0.000 0.554 70 I N -2.762 117.850 120.570 0.069 0.000 2.730 70 I HA 0.543 4.732 4.170 0.031 0.000 0.298 70 I C -1.077 175.159 176.117 0.198 0.000 1.089 70 I CA -1.126 60.187 61.300 0.022 0.000 1.041 70 I CB 2.710 40.639 38.000 -0.119 0.000 1.235 70 I HN -0.314 nan 8.210 nan 0.000 0.423 71 D N 3.100 123.610 120.400 0.183 0.000 2.217 71 D HA 0.315 4.973 4.640 0.031 0.000 0.248 71 D C -1.010 175.434 176.300 0.240 0.000 1.008 71 D CA -0.129 54.021 54.000 0.251 0.000 0.914 71 D CB 2.432 43.300 40.800 0.113 0.000 1.182 71 D HN 0.660 nan 8.370 nan 0.000 0.451 72 E N 0.138 120.441 120.200 0.172 0.000 2.171 72 E HA 0.363 4.732 4.350 0.031 0.000 0.271 72 E C -1.231 175.253 176.600 -0.194 0.000 0.916 72 E CA -0.546 55.708 56.400 -0.244 0.000 0.774 72 E CB 1.014 30.410 29.700 -0.507 0.000 1.128 72 E HN 0.160 nan 8.360 nan 0.000 0.403 73 T N 4.829 119.214 114.554 -0.282 0.000 2.833 73 T HA 0.352 4.721 4.350 0.031 0.000 0.297 73 T C -0.230 174.350 174.700 -0.199 0.000 1.015 73 T CA -0.670 61.326 62.100 -0.173 0.000 0.963 73 T CB 0.709 69.511 68.868 -0.110 0.000 0.955 73 T HN 0.370 nan 8.240 nan 0.000 0.449 74 R N 1.934 122.346 120.500 -0.147 0.000 2.389 74 R HA 0.522 4.881 4.340 0.031 0.000 0.295 74 R C -0.798 175.450 176.300 -0.086 0.000 1.075 74 R CA -0.390 55.635 56.100 -0.125 0.000 1.005 74 R CB 0.750 30.995 30.300 -0.092 0.000 0.987 74 R HN 0.346 nan 8.270 nan 0.000 0.452 75 V N 3.392 123.259 119.914 -0.078 0.000 2.462 75 V HA 0.334 4.473 4.120 0.031 0.000 0.288 75 V C 0.836 176.906 176.094 -0.041 0.000 1.020 75 V CA 0.008 62.277 62.300 -0.052 0.000 0.857 75 V CB 1.122 32.916 31.823 -0.048 0.000 1.013 75 V HN 1.152 nan 8.190 nan 0.000 0.431 76 G N 5.668 114.450 108.800 -0.032 0.000 2.622 76 G HA2 -0.319 3.660 3.960 0.031 0.000 0.307 76 G HA3 -0.319 3.660 3.960 0.031 0.000 0.307 76 G C 0.743 175.628 174.900 -0.026 0.000 1.226 76 G CA 0.904 45.989 45.100 -0.024 0.000 0.997 76 G HN 0.659 nan 8.290 nan 0.000 0.551 77 R N 0.755 121.243 120.500 -0.019 0.000 2.317 77 R HA 0.335 4.694 4.340 0.031 0.000 0.208 77 R C 0.682 176.970 176.300 -0.019 0.000 0.914 77 R CA 0.529 56.620 56.100 -0.015 0.000 1.060 77 R CB 0.198 30.496 30.300 -0.003 0.000 1.015 77 R HN 0.313 nan 8.270 nan 0.000 0.498 78 S N 0.674 116.355 115.700 -0.031 0.000 2.654 78 S HA 0.366 4.855 4.470 0.031 0.000 0.283 78 S C -0.253 174.291 174.600 -0.093 0.000 1.180 78 S CA -0.522 57.653 58.200 -0.042 0.000 1.021 78 S CB 1.730 64.911 63.200 -0.032 0.000 1.018 78 S HN 0.031 nan 8.310 nan 0.000 0.532 79 K N 1.309 121.631 120.400 -0.130 0.000 2.426 79 K HA 0.531 4.869 4.320 0.031 0.000 0.254 79 K C -1.209 175.182 176.600 -0.348 0.000 0.936 79 K CA -0.268 55.838 56.287 -0.302 0.000 0.801 79 K CB 1.639 33.895 32.500 -0.407 0.000 1.139 79 K HN 0.459 nan 8.250 nan 0.000 0.424 80 I N 3.393 123.736 120.570 -0.378 0.000 2.354 80 I HA 0.298 4.487 4.170 0.031 0.000 0.292 80 I C -0.818 175.086 176.117 -0.356 0.000 0.989 80 I CA -0.886 60.277 61.300 -0.229 0.000 1.188 80 I CB 0.663 38.603 38.000 -0.101 0.000 1.342 80 I HN 0.443 nan 8.210 nan 0.000 0.457 81 Y N 3.480 123.838 120.300 0.097 0.000 2.387 81 Y HA 0.592 5.160 4.550 0.031 0.000 0.336 81 Y C 0.531 176.511 175.900 0.134 0.000 1.067 81 Y CA -0.650 57.518 58.100 0.113 0.000 1.114 81 Y CB 2.136 40.703 38.460 0.178 0.000 1.208 81 Y HN 0.511 nan 8.280 nan 0.000 0.458 82 T N 0.134 114.745 114.554 0.095 0.000 2.916 82 T HA 0.561 4.930 4.350 0.031 0.000 0.305 82 T C -0.876 173.725 174.700 -0.165 0.000 1.119 82 T CA -1.023 61.074 62.100 -0.005 0.000 1.008 82 T CB 0.889 69.783 68.868 0.043 0.000 1.129 82 T HN 0.510 nan 8.240 nan 0.000 0.480 83 L N 3.130 124.224 121.223 -0.215 0.000 2.514 83 L HA 0.316 4.675 4.340 0.031 0.000 0.280 83 L C 1.412 178.244 176.870 -0.064 0.000 1.223 83 L CA -0.183 54.551 54.840 -0.176 0.000 0.864 83 L CB 0.521 42.517 42.059 -0.104 0.000 1.118 83 L HN 1.028 nan 8.230 nan 0.000 0.494 84 S N 0.771 116.445 115.700 -0.043 0.000 2.671 84 S HA 0.189 4.677 4.470 0.031 0.000 0.272 84 S C 0.640 175.233 174.600 -0.012 0.000 1.174 84 S CA -0.799 57.396 58.200 -0.009 0.000 1.004 84 S CB 1.052 64.258 63.200 0.011 0.000 1.077 84 S HN 0.598 nan 8.310 nan 0.000 0.553 85 D N 0.130 120.529 120.400 -0.001 0.000 2.117 85 D HA -0.086 4.572 4.640 0.031 0.000 0.197 85 D C 1.827 178.121 176.300 -0.010 0.000 0.987 85 D CA 0.989 54.988 54.000 -0.002 0.000 0.829 85 D CB -0.537 40.267 40.800 0.006 0.000 0.961 85 D HN 0.409 nan 8.370 nan 0.000 0.460 86 L N 1.119 122.340 121.223 -0.003 0.000 2.012 86 L HA -0.031 4.328 4.340 0.031 0.000 0.210 86 L C 2.212 179.032 176.870 -0.084 0.000 1.073 86 L CA 2.278 57.110 54.840 -0.013 0.000 0.748 86 L CB -1.054 41.032 42.059 0.046 0.000 0.891 86 L HN 0.051 nan 8.230 nan 0.000 0.431 87 G N -1.023 107.728 108.800 -0.081 0.000 2.440 87 G HA2 -0.210 3.769 3.960 0.031 0.000 0.218 87 G HA3 -0.210 3.769 3.960 0.031 0.000 0.218 87 G C 1.538 176.367 174.900 -0.119 0.000 1.154 87 G CA 1.107 46.111 45.100 -0.160 0.000 0.767 87 G HN 0.356 nan 8.290 nan 0.000 0.552 88 V N 0.650 120.527 119.914 -0.061 0.000 2.358 88 V HA -0.150 3.989 4.120 0.031 0.000 0.246 88 V C 2.688 178.770 176.094 -0.021 0.000 1.047 88 V CA 2.094 64.376 62.300 -0.029 0.000 1.035 88 V CB -0.396 31.420 31.823 -0.011 0.000 0.658 88 V HN 0.470 nan 8.190 nan 0.000 0.452 89 E N -0.189 119.992 120.200 -0.032 0.000 2.106 89 E HA -0.171 4.198 4.350 0.031 0.000 0.192 89 E C 2.194 178.777 176.600 -0.028 0.000 0.984 89 E CA 1.321 57.707 56.400 -0.023 0.000 0.806 89 E CB -0.165 29.521 29.700 -0.025 0.000 0.750 89 E HN 0.564 nan 8.360 nan 0.000 0.458 90 I N 0.699 121.224 120.570 -0.076 0.000 2.179 90 I HA -0.259 3.930 4.170 0.031 0.000 0.242 90 I C 2.421 178.608 176.117 0.116 0.000 1.088 90 I CA 0.773 62.033 61.300 -0.067 0.000 1.357 90 I CB -0.249 37.585 38.000 -0.276 0.000 1.051 90 I HN -0.033 nan 8.210 nan 0.000 0.409 91 V N 0.698 120.658 119.914 0.077 0.000 2.332 91 V HA -0.277 3.861 4.120 0.031 0.000 0.248 91 V C 2.464 178.686 176.094 0.213 0.000 1.055 91 V CA 1.802 64.189 62.300 0.145 0.000 1.038 91 V CB -0.634 31.202 31.823 0.021 0.000 0.651 91 V HN 0.422 nan 8.190 nan 0.000 0.450 92 E N -0.774 119.492 120.200 0.110 0.000 2.265 92 E HA -0.211 4.157 4.350 0.031 0.000 0.196 92 E C 2.143 178.793 176.600 0.082 0.000 0.996 92 E CA 1.434 57.885 56.400 0.085 0.000 0.832 92 E CB -0.571 29.152 29.700 0.038 0.000 0.756 92 E HN 0.650 nan 8.360 nan 0.000 0.491 93 C N 0.003 119.343 119.300 0.067 0.000 2.449 93 C HA -0.034 4.445 4.460 0.031 0.000 0.283 93 C C 2.001 176.912 174.990 -0.133 0.000 1.453 93 C CA -0.003 58.979 59.018 -0.059 0.000 1.779 93 C CB -1.522 26.126 27.740 -0.154 0.000 1.779 93 C HN 0.253 nan 8.230 nan 0.000 0.546 94 F N 0.550 120.518 119.950 0.030 0.000 2.797 94 F HA 0.141 4.686 4.527 0.031 0.000 0.302 94 F C 1.201 177.031 175.800 0.050 0.000 1.130 94 F CA 0.284 58.322 58.000 0.063 0.000 1.387 94 F CB -0.146 38.929 39.000 0.126 0.000 1.107 94 F HN -0.112 nan 8.300 nan 0.000 0.577 95 K N 1.280 121.774 120.400 0.156 0.000 2.436 95 K HA 0.016 4.355 4.320 0.031 0.000 0.282 95 K C 0.444 177.079 176.600 0.059 0.000 1.044 95 K CA 0.476 56.821 56.287 0.097 0.000 1.028 95 K CB -0.114 32.423 32.500 0.062 0.000 0.919 95 K HN 0.164 nan 8.250 nan 0.000 0.474 96 Q N 0.121 119.959 119.800 0.062 0.000 2.481 96 Q HA -0.299 4.060 4.340 0.031 0.000 0.272 96 Q C -0.680 175.335 176.000 0.024 0.000 1.157 96 Q CA 1.213 57.039 55.803 0.038 0.000 0.935 96 Q CB -1.015 27.736 28.738 0.022 0.000 1.338 96 Q HN 0.530 nan 8.270 nan 0.000 0.494 97 K N 0.163 120.587 120.400 0.040 0.000 2.206 97 K HA 0.692 5.031 4.320 0.031 0.000 0.264 97 K C -0.316 176.306 176.600 0.036 0.000 0.967 97 K CA -0.006 56.284 56.287 0.006 0.000 0.844 97 K CB 1.041 33.505 32.500 -0.060 0.000 1.099 97 K HN 0.191 nan 8.250 nan 0.000 0.441 98 A N 5.242 128.065 122.820 0.005 0.000 2.488 98 A HA 0.298 4.637 4.320 0.031 0.000 0.249 98 A C -0.370 177.213 177.584 -0.001 0.000 1.083 98 A CA -0.015 52.026 52.037 0.006 0.000 0.768 98 A CB 0.122 19.117 19.000 -0.007 0.000 1.017 98 A HN 0.702 nan 8.150 nan 0.000 0.496 99 M N 2.248 121.845 119.600 -0.006 0.000 2.321 99 M HA 0.336 4.835 4.480 0.031 0.000 0.315 99 M C -0.602 175.663 176.300 -0.059 0.000 1.052 99 M CA -0.036 55.227 55.300 -0.062 0.000 0.936 99 M CB 1.615 34.151 32.600 -0.108 0.000 1.639 99 M HN 0.743 nan 8.290 nan 0.000 0.433 100 E N 4.649 124.805 120.200 -0.073 0.000 2.155 100 E HA 0.453 4.821 4.350 0.031 0.000 0.264 100 E C -0.222 176.347 176.600 -0.051 0.000 0.886 100 E CA -0.618 55.755 56.400 -0.046 0.000 0.752 100 E CB 1.277 30.959 29.700 -0.030 0.000 1.133 100 E HN 0.742 nan 8.360 nan 0.000 0.414 101 M N -0.751 118.830 119.600 -0.032 0.000 2.852 101 M HA -0.277 4.222 4.480 0.031 0.000 0.176 101 M C 0.219 176.504 176.300 -0.024 0.000 1.160 101 M CA 1.226 56.516 55.300 -0.017 0.000 0.702 101 M CB -1.973 30.624 32.600 -0.005 0.000 1.193 101 M HN 0.657 nan 8.290 nan 0.000 0.775 102 R N 0.000 120.479 120.500 -0.036 0.000 2.786 102 R HA 0.000 4.359 4.340 0.031 0.000 0.208 102 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 102 R CB 0.000 30.399 30.300 0.165 0.000 0.687 102 R HN 0.000 nan 8.270 nan 0.000 0.535