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 2z0t_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKWEMGLQEE YIELIKAGKK KIEGRLYDEK RRQIKPGDII IFEGGKLKVK DATA SEQUENCE VKGIRVYSSF KEMLEKEGIE NVLPGVKSIE EGVKVYRQFY DEEREKKYGV DATA SEQUENCE VAIEIEPI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.038 176.300 -0.436 0.000 1.140 1 M CA 0.000 55.114 55.300 -0.311 0.000 0.988 1 M CB 0.000 32.350 32.600 -0.416 0.000 1.302 2 K N 1.626 121.658 120.400 -0.614 0.000 2.244 2 K HA 0.711 5.030 4.320 -0.000 0.000 0.260 2 K C -2.075 174.091 176.600 -0.724 0.000 0.951 2 K CA -0.322 55.671 56.287 -0.489 0.000 0.826 2 K CB 1.176 33.512 32.500 -0.273 0.000 1.108 2 K HN 0.666 nan 8.250 nan 0.000 0.433 3 W N 2.232 123.482 121.300 -0.083 0.000 2.761 3 W HA 0.350 5.010 4.660 -0.001 0.000 0.340 3 W C -0.341 176.116 176.519 -0.102 0.000 1.072 3 W CA -0.792 56.504 57.345 -0.081 0.000 1.215 3 W CB 1.511 30.923 29.460 -0.080 0.000 1.420 3 W HN 0.276 nan 8.180 nan 0.000 0.519 4 E N 4.220 124.523 120.200 0.172 0.000 2.151 4 E HA 0.510 4.859 4.350 -0.000 0.000 0.275 4 E C -0.377 176.287 176.600 0.106 0.000 0.936 4 E CA -0.686 55.764 56.400 0.083 0.000 0.777 4 E CB 1.625 31.362 29.700 0.061 0.000 1.108 4 E HN 0.631 nan 8.360 nan 0.000 0.401 5 M N -0.795 118.864 119.600 0.099 0.000 2.520 5 M HA 0.612 5.091 4.480 -0.000 0.000 0.280 5 M C -0.026 176.407 176.300 0.222 0.000 1.232 5 M CA -1.110 54.277 55.300 0.145 0.000 0.892 5 M CB 1.724 34.414 32.600 0.149 0.000 1.728 5 M HN 0.326 nan 8.290 nan 0.000 0.475 6 G N 1.418 110.312 108.800 0.157 0.000 2.569 6 G HA2 0.559 4.519 3.960 -0.000 0.000 0.249 6 G HA3 0.559 4.519 3.960 -0.000 0.000 0.249 6 G C -1.525 173.455 174.900 0.133 0.000 1.216 6 G CA -0.443 44.733 45.100 0.127 0.000 0.845 6 G HN 0.802 nan 8.290 nan 0.000 0.568 7 L N -0.237 121.026 121.223 0.066 0.000 2.588 7 L HA 0.306 4.645 4.340 -0.000 0.000 0.263 7 L C -0.452 176.424 176.870 0.009 0.000 0.935 7 L CA -0.728 54.097 54.840 -0.026 0.000 0.891 7 L CB 2.049 43.970 42.059 -0.231 0.000 1.318 7 L HN 0.478 nan 8.230 nan 0.000 0.409 8 Q N 2.226 122.069 119.800 0.072 0.000 2.349 8 Q HA -0.052 4.288 4.340 -0.000 0.000 0.287 8 Q C 0.669 176.658 176.000 -0.018 0.000 1.044 8 Q CA 0.318 56.144 55.803 0.038 0.000 0.918 8 Q CB 1.056 29.829 28.738 0.058 0.000 1.242 8 Q HN 0.716 nan 8.270 nan 0.000 0.405 9 E N 2.830 122.995 120.200 -0.058 0.000 2.130 9 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 9 E C 1.467 177.997 176.600 -0.117 0.000 0.998 9 E CA 2.134 58.496 56.400 -0.064 0.000 0.806 9 E CB 0.121 29.789 29.700 -0.053 0.000 0.738 9 E HN 0.734 nan 8.360 nan 0.000 0.459 10 E N -1.054 119.004 120.200 -0.236 0.000 2.160 10 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 10 E C 1.466 177.878 176.600 -0.314 0.000 0.991 10 E CA 1.318 57.524 56.400 -0.324 0.000 0.810 10 E CB -0.578 28.830 29.700 -0.487 0.000 0.742 10 E HN 0.430 nan 8.360 nan 0.000 0.466 11 Y N 0.854 121.105 120.300 -0.082 0.000 2.519 11 Y HA 0.134 4.684 4.550 -0.000 0.000 0.287 11 Y C 2.055 177.889 175.900 -0.109 0.000 1.128 11 Y CA -0.015 58.023 58.100 -0.104 0.000 1.282 11 Y CB -0.163 38.205 38.460 -0.154 0.000 1.027 11 Y HN 0.018 nan 8.280 nan 0.000 0.551 12 I N -0.138 120.446 120.570 0.023 0.000 2.127 12 I HA -0.293 3.876 4.170 -0.000 0.000 0.241 12 I C 2.409 178.539 176.117 0.022 0.000 1.075 12 I CA 1.750 63.056 61.300 0.009 0.000 1.334 12 I CB -0.222 37.783 38.000 0.009 0.000 1.040 12 I HN 0.080 nan 8.210 nan 0.000 0.405 13 E N 1.092 121.298 120.200 0.009 0.000 2.110 13 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 13 E C 2.143 178.757 176.600 0.023 0.000 0.988 13 E CA 1.142 57.549 56.400 0.012 0.000 0.804 13 E CB -0.246 29.452 29.700 -0.004 0.000 0.745 13 E HN 0.405 nan 8.360 nan 0.000 0.458 14 L N -0.204 121.039 121.223 0.033 0.000 2.093 14 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 14 L C 2.291 179.191 176.870 0.051 0.000 1.085 14 L CA 0.868 55.738 54.840 0.050 0.000 0.755 14 L CB -0.342 41.771 42.059 0.089 0.000 0.904 14 L HN 0.193 nan 8.230 nan 0.000 0.435 15 I N -0.345 120.255 120.570 0.051 0.000 2.233 15 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 15 I C 2.457 178.608 176.117 0.057 0.000 1.093 15 I CA 1.171 62.502 61.300 0.052 0.000 1.380 15 I CB -0.231 37.798 38.000 0.048 0.000 1.067 15 I HN 0.165 nan 8.210 nan 0.000 0.413 16 K N 1.086 121.518 120.400 0.052 0.000 2.103 16 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 16 K C 2.109 178.732 176.600 0.039 0.000 1.048 16 K CA 1.540 57.856 56.287 0.048 0.000 0.930 16 K CB -0.239 32.286 32.500 0.042 0.000 0.716 16 K HN 0.309 nan 8.250 nan 0.000 0.444 17 A N 0.232 123.072 122.820 0.034 0.000 2.119 17 A HA 0.102 4.421 4.320 -0.000 0.000 0.216 17 A C 1.569 179.172 177.584 0.030 0.000 1.152 17 A CA 1.163 53.218 52.037 0.028 0.000 0.708 17 A CB -0.321 18.693 19.000 0.024 0.000 0.805 17 A HN 0.442 nan 8.150 nan 0.000 0.460 18 G N -1.233 107.589 108.800 0.037 0.000 2.157 18 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.239 18 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.239 18 G C 1.032 175.953 174.900 0.035 0.000 0.982 18 G CA 0.655 45.776 45.100 0.037 0.000 0.650 18 G HN 0.353 nan 8.290 nan 0.000 0.527 19 K N 0.148 120.570 120.400 0.036 0.000 2.021 19 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 19 K C 1.327 177.951 176.600 0.040 0.000 1.047 19 K CA 0.831 57.140 56.287 0.036 0.000 0.943 19 K CB -0.048 32.474 32.500 0.036 0.000 0.725 19 K HN 0.413 nan 8.250 nan 0.000 0.439 20 K N 2.161 122.589 120.400 0.046 0.000 2.273 20 K HA 0.067 4.387 4.320 -0.000 0.000 0.287 20 K C 0.269 176.893 176.600 0.040 0.000 1.089 20 K CA 0.123 56.434 56.287 0.040 0.000 0.909 20 K CB 0.495 33.020 32.500 0.041 0.000 1.123 20 K HN -0.099 nan 8.250 nan 0.000 0.473 21 K N 3.768 124.193 120.400 0.042 0.000 2.374 21 K HA 0.225 4.544 4.320 -0.000 0.000 0.202 21 K C -0.122 176.514 176.600 0.059 0.000 1.040 21 K CA -0.108 56.211 56.287 0.052 0.000 1.085 21 K CB 0.626 33.154 32.500 0.047 0.000 0.873 21 K HN 0.442 nan 8.250 nan 0.000 0.539 22 I N 1.222 121.821 120.570 0.049 0.000 2.582 22 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 22 I C -0.774 175.368 176.117 0.043 0.000 1.066 22 I CA -0.876 60.459 61.300 0.058 0.000 1.053 22 I CB 1.982 40.019 38.000 0.060 0.000 1.241 22 I HN -0.073 nan 8.210 nan 0.000 0.421 23 E N 3.637 123.880 120.200 0.070 0.000 2.129 23 E HA 0.625 4.975 4.350 -0.000 0.000 0.268 23 E C -0.340 176.316 176.600 0.092 0.000 0.900 23 E CA -0.414 56.019 56.400 0.054 0.000 0.755 23 E CB 1.627 31.405 29.700 0.129 0.000 1.117 23 E HN 0.750 nan 8.360 nan 0.000 0.410 24 G N 4.054 112.928 108.800 0.123 0.000 2.348 24 G HA2 0.665 4.625 3.960 -0.000 0.000 0.312 24 G HA3 0.665 4.625 3.960 -0.000 0.000 0.312 24 G C -0.567 174.451 174.900 0.197 0.000 1.126 24 G CA -0.473 44.717 45.100 0.150 0.000 0.865 24 G HN 0.500 nan 8.290 nan 0.000 0.474 25 R N 0.522 121.104 120.500 0.138 0.000 2.762 25 R HA 0.338 4.677 4.340 -0.000 0.000 0.271 25 R C -0.712 175.570 176.300 -0.031 0.000 1.038 25 R CA -0.990 55.187 56.100 0.128 0.000 0.906 25 R CB 1.282 31.629 30.300 0.080 0.000 1.259 25 R HN 0.407 nan 8.270 nan 0.000 0.457 26 L N 1.471 122.525 121.223 -0.281 0.000 2.439 26 L HA 0.136 4.476 4.340 -0.000 0.000 0.269 26 L C -0.154 176.606 176.870 -0.184 0.000 1.179 26 L CA 0.045 54.655 54.840 -0.383 0.000 0.828 26 L CB 0.233 41.890 42.059 -0.670 0.000 1.106 26 L HN 0.564 nan 8.230 nan 0.000 0.467 27 Y N 3.072 123.218 120.300 -0.257 0.000 2.735 27 Y HA 0.083 4.632 4.550 -0.001 0.000 0.354 27 Y C 0.220 176.019 175.900 -0.168 0.000 1.288 27 Y CA -1.738 56.258 58.100 -0.173 0.000 1.836 27 Y CB -0.853 37.539 38.460 -0.113 0.000 1.920 27 Y HN 0.589 nan 8.280 nan 0.000 0.438 28 D N -0.797 119.389 120.400 -0.357 0.000 2.478 28 D HA 0.033 4.673 4.640 -0.000 0.000 0.274 28 D C 1.308 177.400 176.300 -0.347 0.000 1.234 28 D CA -0.335 53.332 54.000 -0.556 0.000 1.069 28 D CB 0.306 40.693 40.800 -0.688 0.000 1.113 28 D HN 0.366 nan 8.370 nan 0.000 0.571 29 E N -0.456 119.601 120.200 -0.237 0.000 2.070 29 E HA -0.327 4.023 4.350 -0.000 0.000 0.197 29 E C 1.759 178.232 176.600 -0.211 0.000 1.004 29 E CA 1.582 57.884 56.400 -0.162 0.000 0.805 29 E CB 0.024 29.681 29.700 -0.071 0.000 0.744 29 E HN 0.463 nan 8.360 nan 0.000 0.451 30 K N -0.198 120.076 120.400 -0.209 0.000 2.062 30 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 30 K C 2.158 178.510 176.600 -0.414 0.000 1.051 30 K CA 0.964 57.092 56.287 -0.264 0.000 0.941 30 K CB 0.066 32.469 32.500 -0.161 0.000 0.719 30 K HN -0.076 nan 8.250 nan 0.000 0.440 31 R N 0.710 121.020 120.500 -0.317 0.000 2.285 31 R HA 0.044 4.383 4.340 -0.000 0.000 0.213 31 R C 1.539 177.681 176.300 -0.264 0.000 1.068 31 R CA 0.862 56.800 56.100 -0.271 0.000 1.004 31 R CB -0.069 30.160 30.300 -0.119 0.000 0.873 31 R HN 0.196 nan 8.270 nan 0.000 0.467 32 R N -0.285 119.971 120.500 -0.406 0.000 2.310 32 R HA 0.076 4.416 4.340 -0.000 0.000 0.202 32 R C 0.778 176.915 176.300 -0.272 0.000 0.933 32 R CA 0.378 56.205 56.100 -0.455 0.000 1.054 32 R CB 0.303 30.217 30.300 -0.642 0.000 0.985 32 R HN 0.310 nan 8.270 nan 0.000 0.489 33 Q N 0.006 119.587 119.800 -0.365 0.000 2.217 33 Q HA 0.243 4.583 4.340 -0.000 0.000 0.217 33 Q C -0.031 175.761 176.000 -0.348 0.000 0.844 33 Q CA -0.007 55.602 55.803 -0.323 0.000 0.957 33 Q CB 0.937 29.443 28.738 -0.386 0.000 1.127 33 Q HN 0.247 nan 8.270 nan 0.000 0.503 34 I N 2.276 122.592 120.570 -0.423 0.000 2.532 34 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 34 I C 0.010 176.115 176.117 -0.020 0.000 1.014 34 I CA -0.373 60.762 61.300 -0.275 0.000 1.340 34 I CB 0.955 38.730 38.000 -0.375 0.000 1.422 34 I HN -0.025 nan 8.210 nan 0.000 0.528 35 K N 4.923 125.379 120.400 0.093 0.000 2.477 35 K HA 0.637 4.957 4.320 -0.000 0.000 0.255 35 K C -3.055 173.593 176.600 0.079 0.000 0.952 35 K CA -2.071 54.262 56.287 0.076 0.000 0.826 35 K CB 1.795 34.347 32.500 0.087 0.000 1.331 35 K HN 0.065 nan 8.250 nan 0.000 0.437 36 P HA 0.026 nan 4.420 nan 0.000 0.264 36 P C 0.449 177.780 177.300 0.051 0.000 1.193 36 P CA 1.392 64.519 63.100 0.045 0.000 0.763 36 P CB 0.723 32.440 31.700 0.028 0.000 0.810 37 G N 1.992 110.822 108.800 0.050 0.000 2.259 37 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 37 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 37 G C 0.109 175.038 174.900 0.050 0.000 1.001 37 G CA -0.363 44.763 45.100 0.042 0.000 0.627 37 G HN 0.482 nan 8.290 nan 0.000 0.501 38 D N 0.779 121.232 120.400 0.089 0.000 2.371 38 D HA 0.522 5.162 4.640 -0.000 0.000 0.242 38 D C 0.748 177.096 176.300 0.081 0.000 1.218 38 D CA 0.150 54.219 54.000 0.116 0.000 0.945 38 D CB 0.708 41.694 40.800 0.309 0.000 1.137 38 D HN 0.147 nan 8.370 nan 0.000 0.464 39 I N 1.229 121.824 120.570 0.040 0.000 2.530 39 I HA 0.369 4.539 4.170 -0.000 0.000 0.297 39 I C 0.101 176.217 176.117 -0.002 0.000 1.011 39 I CA -0.518 60.780 61.300 -0.004 0.000 1.107 39 I CB 1.307 39.278 38.000 -0.049 0.000 1.285 39 I HN 0.190 nan 8.210 nan 0.000 0.436 40 I N 5.847 126.360 120.570 -0.095 0.000 2.406 40 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 40 I C -0.513 175.379 176.117 -0.375 0.000 0.999 40 I CA -0.714 60.441 61.300 -0.241 0.000 1.124 40 I CB 2.159 39.863 38.000 -0.493 0.000 1.289 40 I HN 0.194 nan 8.210 nan 0.000 0.441 41 I N 6.604 127.018 120.570 -0.260 0.000 2.307 41 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 41 I C -0.341 175.697 176.117 -0.132 0.000 1.021 41 I CA -0.380 60.827 61.300 -0.155 0.000 1.224 41 I CB 0.252 38.218 38.000 -0.056 0.000 1.376 41 I HN 0.267 nan 8.210 nan 0.000 0.470 42 F N 3.933 123.915 119.950 0.054 0.000 2.410 42 F HA 0.241 4.767 4.527 -0.000 0.000 0.348 42 F C 1.288 177.113 175.800 0.041 0.000 1.106 42 F CA -0.652 57.379 58.000 0.050 0.000 1.163 42 F CB 0.512 39.544 39.000 0.053 0.000 1.129 42 F HN 0.499 nan 8.300 nan 0.000 0.516 43 E N 2.399 122.755 120.200 0.260 0.000 2.210 43 E HA -0.197 4.153 4.350 -0.000 0.000 0.201 43 E C 1.036 177.697 176.600 0.101 0.000 1.339 43 E CA 0.935 57.421 56.400 0.143 0.000 0.699 43 E CB -1.255 28.515 29.700 0.115 0.000 1.126 43 E HN 1.026 nan 8.360 nan 0.000 0.355 44 G N -0.725 108.126 108.800 0.085 0.000 2.180 44 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.263 44 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.263 44 G C 1.165 176.095 174.900 0.051 0.000 0.989 44 G CA 0.988 46.122 45.100 0.056 0.000 0.692 44 G HN 1.828 nan 8.290 nan 0.000 0.526 45 G N -1.341 107.501 108.800 0.069 0.000 2.205 45 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.180 45 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.180 45 G C 0.836 175.780 174.900 0.073 0.000 1.004 45 G CA 0.909 46.044 45.100 0.059 0.000 0.670 45 G HN 0.764 nan 8.290 nan 0.000 0.496 46 K N -0.927 119.529 120.400 0.092 0.000 2.362 46 K HA 0.282 4.601 4.320 -0.000 0.000 0.200 46 K C 0.438 177.102 176.600 0.107 0.000 1.046 46 K CA 1.099 57.437 56.287 0.085 0.000 0.952 46 K CB 0.208 32.754 32.500 0.076 0.000 0.753 46 K HN 0.454 nan 8.250 nan 0.000 0.466 47 L N 0.042 121.360 121.223 0.159 0.000 2.592 47 L HA 0.259 4.598 4.340 -0.000 0.000 0.258 47 L C -2.059 174.935 176.870 0.206 0.000 0.926 47 L CA -0.486 54.470 54.840 0.194 0.000 0.885 47 L CB 1.819 44.028 42.059 0.251 0.000 1.380 47 L HN -0.244 nan 8.230 nan 0.000 0.415 48 K N 4.076 124.554 120.400 0.129 0.000 2.324 48 K HA 0.880 5.200 4.320 -0.000 0.000 0.253 48 K C -1.210 175.430 176.600 0.068 0.000 0.932 48 K CA -0.851 55.466 56.287 0.051 0.000 0.799 48 K CB 2.729 35.240 32.500 0.018 0.000 1.154 48 K HN 0.533 nan 8.250 nan 0.000 0.425 49 V N -1.239 118.681 119.914 0.010 0.000 3.130 49 V HA 0.566 4.686 4.120 -0.000 0.000 0.310 49 V C -1.107 174.994 176.094 0.012 0.000 1.158 49 V CA -1.115 61.216 62.300 0.053 0.000 1.029 49 V CB 1.980 33.895 31.823 0.154 0.000 1.057 49 V HN 0.745 nan 8.190 nan 0.000 0.436 50 K N 1.522 121.945 120.400 0.038 0.000 2.159 50 K HA 0.727 5.047 4.320 -0.000 0.000 0.266 50 K C -1.126 175.502 176.600 0.047 0.000 0.975 50 K CA -0.682 55.625 56.287 0.032 0.000 0.865 50 K CB 1.996 34.514 32.500 0.031 0.000 1.087 50 K HN 0.727 nan 8.250 nan 0.000 0.446 51 V N 5.700 125.644 119.914 0.050 0.000 2.455 51 V HA 0.094 4.214 4.120 -0.000 0.000 0.273 51 V C 0.755 176.877 176.094 0.047 0.000 1.045 51 V CA -0.154 62.179 62.300 0.056 0.000 0.976 51 V CB 1.228 33.090 31.823 0.065 0.000 0.993 51 V HN 0.810 nan 8.190 nan 0.000 0.475 52 K N 3.065 123.492 120.400 0.045 0.000 2.348 52 K HA 0.356 4.676 4.320 -0.000 0.000 0.194 52 K C 0.659 177.275 176.600 0.028 0.000 1.052 52 K CA 0.648 56.956 56.287 0.036 0.000 1.004 52 K CB 1.227 33.749 32.500 0.037 0.000 0.873 52 K HN 0.824 nan 8.250 nan 0.000 0.523 53 G N 0.494 109.310 108.800 0.027 0.000 2.547 53 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 53 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 53 G C -1.673 173.229 174.900 0.005 0.000 1.471 53 G CA -0.739 44.369 45.100 0.013 0.000 0.798 53 G HN -0.028 nan 8.290 nan 0.000 0.504 54 I N 0.054 120.611 120.570 -0.022 0.000 2.607 54 I HA 0.537 4.707 4.170 -0.000 0.000 0.290 54 I C -0.578 175.470 176.117 -0.116 0.000 1.129 54 I CA -0.809 60.460 61.300 -0.051 0.000 1.042 54 I CB 2.672 40.643 38.000 -0.048 0.000 1.242 54 I HN 0.317 nan 8.210 nan 0.000 0.421 55 R N 3.712 124.116 120.500 -0.159 0.000 2.740 55 R HA 0.806 5.145 4.340 -0.000 0.000 0.282 55 R C -1.410 174.582 176.300 -0.512 0.000 0.969 55 R CA -0.692 55.210 56.100 -0.331 0.000 0.918 55 R CB 2.481 32.609 30.300 -0.287 0.000 1.175 55 R HN 0.317 nan 8.270 nan 0.000 0.464 56 V N 3.424 122.897 119.914 -0.735 0.000 2.604 56 V HA 0.557 4.677 4.120 -0.000 0.000 0.305 56 V C -1.108 174.484 176.094 -0.836 0.000 1.043 56 V CA -0.731 61.110 62.300 -0.764 0.000 0.888 56 V CB 1.405 32.725 31.823 -0.838 0.000 0.995 56 V HN 0.610 nan 8.190 nan 0.000 0.429 57 Y N 1.040 121.171 120.300 -0.280 0.000 2.633 57 Y HA 0.390 4.940 4.550 -0.000 0.000 0.339 57 Y C 1.359 177.136 175.900 -0.205 0.000 1.045 57 Y CA -0.474 57.503 58.100 -0.205 0.000 1.098 57 Y CB 2.163 40.513 38.460 -0.182 0.000 1.296 57 Y HN 0.593 nan 8.280 nan 0.000 0.494 58 S N -1.096 114.620 115.700 0.027 0.000 2.501 58 S HA 0.192 4.661 4.470 -0.000 0.000 0.220 58 S C 0.243 174.787 174.600 -0.092 0.000 0.997 58 S CA 0.536 58.711 58.200 -0.041 0.000 0.919 58 S CB -0.286 62.903 63.200 -0.019 0.000 0.778 58 S HN 0.622 nan 8.310 nan 0.000 0.523 59 S N -1.018 114.615 115.700 -0.111 0.000 2.588 59 S HA 0.641 5.111 4.470 -0.000 0.000 0.269 59 S C -0.173 174.281 174.600 -0.242 0.000 1.157 59 S CA -0.811 57.276 58.200 -0.188 0.000 0.824 59 S CB -0.044 63.123 63.200 -0.055 0.000 1.126 59 S HN -0.038 nan 8.310 nan 0.000 0.464 60 F N 1.328 121.228 119.950 -0.083 0.000 2.234 60 F HA 0.198 4.725 4.527 -0.000 0.000 0.299 60 F C 2.543 178.288 175.800 -0.092 0.000 1.087 60 F CA 1.420 59.324 58.000 -0.160 0.000 1.340 60 F CB -0.283 38.630 39.000 -0.145 0.000 1.031 60 F HN 0.760 nan 8.300 nan 0.000 0.500 61 K N 0.803 121.279 120.400 0.128 0.000 2.026 61 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 61 K C 2.173 178.751 176.600 -0.037 0.000 1.048 61 K CA 1.916 58.240 56.287 0.062 0.000 0.929 61 K CB -0.294 32.239 32.500 0.056 0.000 0.713 61 K HN 0.341 nan 8.250 nan 0.000 0.439 62 E N 0.229 120.379 120.200 -0.084 0.000 2.077 62 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 62 E C 2.128 178.455 176.600 -0.454 0.000 0.989 62 E CA 1.147 57.447 56.400 -0.167 0.000 0.800 62 E CB -0.091 29.564 29.700 -0.074 0.000 0.746 62 E HN 0.315 nan 8.360 nan 0.000 0.452 63 M N 0.812 120.070 119.600 -0.570 0.000 2.086 63 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 63 M C 2.093 178.114 176.300 -0.465 0.000 1.067 63 M CA 1.451 56.188 55.300 -0.939 0.000 1.116 63 M CB -0.406 31.936 32.600 -0.430 0.000 1.348 63 M HN 0.269 nan 8.290 nan 0.000 0.407 64 L N -0.083 121.033 121.223 -0.178 0.000 2.056 64 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 64 L C 2.283 179.106 176.870 -0.078 0.000 1.078 64 L CA 1.357 56.166 54.840 -0.052 0.000 0.749 64 L CB -0.660 41.434 42.059 0.059 0.000 0.901 64 L HN 0.353 nan 8.230 nan 0.000 0.433 65 E N 0.083 120.223 120.200 -0.100 0.000 2.150 65 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 65 E C 2.081 178.630 176.600 -0.086 0.000 0.985 65 E CA 0.943 57.300 56.400 -0.071 0.000 0.814 65 E CB 0.073 29.739 29.700 -0.056 0.000 0.752 65 E HN 0.467 nan 8.360 nan 0.000 0.466 66 K N 0.294 120.594 120.400 -0.166 0.000 2.166 66 K HA -0.005 4.314 4.320 -0.000 0.000 0.201 66 K C 1.894 178.456 176.600 -0.064 0.000 1.052 66 K CA 0.571 56.790 56.287 -0.113 0.000 0.969 66 K CB 0.288 32.710 32.500 -0.129 0.000 0.761 66 K HN -0.020 nan 8.250 nan 0.000 0.459 67 E N 0.106 120.240 120.200 -0.109 0.000 2.250 67 E HA 0.044 4.393 4.350 -0.000 0.000 0.192 67 E C 0.444 177.041 176.600 -0.005 0.000 0.986 67 E CA 0.432 56.819 56.400 -0.021 0.000 0.849 67 E CB 0.608 30.301 29.700 -0.011 0.000 0.797 67 E HN 0.351 nan 8.360 nan 0.000 0.482 68 G N 1.572 110.361 108.800 -0.019 0.000 3.421 68 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 68 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 68 G C 0.622 175.531 174.900 0.015 0.000 1.056 68 G CA -0.172 44.929 45.100 0.001 0.000 0.891 68 G HN 0.110 nan 8.290 nan 0.000 0.514 69 I N 0.959 121.540 120.570 0.018 0.000 2.145 69 I HA -0.214 3.956 4.170 -0.000 0.000 0.244 69 I C 2.551 178.686 176.117 0.031 0.000 1.075 69 I CA 1.722 63.040 61.300 0.031 0.000 1.332 69 I CB -0.135 37.880 38.000 0.025 0.000 1.033 69 I HN 0.572 nan 8.210 nan 0.000 0.410 70 E N 0.740 120.955 120.200 0.025 0.000 2.265 70 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 70 E C 1.649 178.267 176.600 0.031 0.000 0.996 70 E CA 0.830 57.246 56.400 0.027 0.000 0.832 70 E CB -0.294 29.419 29.700 0.021 0.000 0.756 70 E HN 0.562 nan 8.360 nan 0.000 0.491 71 N N -0.369 118.349 118.700 0.030 0.000 2.424 71 N HA -0.037 4.703 4.740 -0.000 0.000 0.178 71 N C 1.640 177.170 175.510 0.034 0.000 1.060 71 N CA 0.381 53.450 53.050 0.033 0.000 0.901 71 N CB 0.701 39.208 38.487 0.032 0.000 0.979 71 N HN 0.040 nan 8.380 nan 0.000 0.451 72 V N 0.081 120.017 119.914 0.037 0.000 2.743 72 V HA 0.212 4.331 4.120 -0.000 0.000 0.237 72 V C 0.832 176.929 176.094 0.004 0.000 1.113 72 V CA 0.588 62.908 62.300 0.033 0.000 1.141 72 V CB 0.473 32.345 31.823 0.081 0.000 0.873 72 V HN 0.035 nan 8.190 nan 0.000 0.486 73 L N 2.022 123.265 121.223 0.034 0.000 2.495 73 L HA 0.429 4.768 4.340 -0.000 0.000 0.248 73 L C -2.749 174.165 176.870 0.072 0.000 1.229 73 L CA -1.547 53.328 54.840 0.059 0.000 0.942 73 L CB 1.021 43.091 42.059 0.018 0.000 1.242 73 L HN 0.134 nan 8.230 nan 0.000 0.484 74 P HA 0.038 nan 4.420 nan 0.000 0.262 74 P C 1.053 178.379 177.300 0.043 0.000 1.182 74 P CA 1.053 64.186 63.100 0.056 0.000 0.761 74 P CB 0.918 32.654 31.700 0.060 0.000 0.795 75 G N 1.273 110.087 108.800 0.024 0.000 2.299 75 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.237 75 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.237 75 G C 0.172 175.075 174.900 0.005 0.000 1.027 75 G CA -0.083 45.023 45.100 0.010 0.000 0.619 75 G HN 0.547 nan 8.290 nan 0.000 0.513 76 V N 1.884 121.804 119.914 0.010 0.000 2.599 76 V HA 0.196 4.316 4.120 -0.000 0.000 0.300 76 V C 1.567 177.662 176.094 0.002 0.000 1.034 76 V CA 1.318 63.619 62.300 0.001 0.000 1.115 76 V CB 1.364 33.187 31.823 0.000 0.000 0.934 76 V HN 0.450 nan 8.190 nan 0.000 0.485 77 K N 2.512 122.910 120.400 -0.003 0.000 2.400 77 K HA 0.123 4.443 4.320 -0.000 0.000 0.194 77 K C 0.520 177.121 176.600 0.001 0.000 1.033 77 K CA 0.522 56.808 56.287 -0.001 0.000 1.021 77 K CB 0.307 32.804 32.500 -0.005 0.000 0.808 77 K HN 0.804 nan 8.250 nan 0.000 0.505 78 S N -1.124 114.577 115.700 0.003 0.000 2.570 78 S HA 0.301 4.771 4.470 -0.000 0.000 0.270 78 S C 0.590 175.198 174.600 0.014 0.000 1.149 78 S CA -0.922 57.282 58.200 0.007 0.000 0.837 78 S CB 0.912 64.114 63.200 0.004 0.000 1.124 78 S HN -0.180 nan 8.310 nan 0.000 0.465 79 I N 1.383 121.965 120.570 0.019 0.000 2.226 79 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 79 I C 2.632 178.773 176.117 0.040 0.000 1.100 79 I CA 1.950 63.270 61.300 0.032 0.000 1.374 79 I CB -1.260 36.756 38.000 0.027 0.000 1.057 79 I HN 1.017 nan 8.210 nan 0.000 0.413 80 E N 0.936 121.152 120.200 0.027 0.000 2.058 80 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 80 E C 1.987 178.596 176.600 0.015 0.000 0.997 80 E CA 1.291 57.706 56.400 0.025 0.000 0.801 80 E CB 0.157 29.865 29.700 0.015 0.000 0.746 80 E HN 0.329 nan 8.360 nan 0.000 0.450 81 E N -0.286 119.915 120.200 0.002 0.000 2.150 81 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 81 E C 2.010 178.592 176.600 -0.031 0.000 0.985 81 E CA 0.991 57.380 56.400 -0.018 0.000 0.814 81 E CB -0.396 29.292 29.700 -0.021 0.000 0.752 81 E HN 0.451 nan 8.360 nan 0.000 0.466 82 G N 0.937 109.734 108.800 -0.004 0.000 2.418 82 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 82 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 82 G C 1.833 176.747 174.900 0.022 0.000 1.158 82 G CA 0.851 45.947 45.100 -0.007 0.000 0.771 82 G HN 0.187 nan 8.290 nan 0.000 0.545 83 V N 0.804 120.776 119.914 0.097 0.000 2.407 83 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 83 V C 2.654 178.774 176.094 0.044 0.000 1.055 83 V CA 2.198 64.590 62.300 0.154 0.000 1.049 83 V CB -0.399 31.511 31.823 0.144 0.000 0.662 83 V HN 0.428 nan 8.190 nan 0.000 0.455 84 K N -0.047 120.343 120.400 -0.017 0.000 2.103 84 K HA -0.162 4.157 4.320 -0.000 0.000 0.207 84 K C 2.039 178.543 176.600 -0.160 0.000 1.048 84 K CA 1.431 57.677 56.287 -0.070 0.000 0.930 84 K CB -0.160 32.301 32.500 -0.065 0.000 0.716 84 K HN 0.342 nan 8.250 nan 0.000 0.444 85 V N 0.610 120.397 119.914 -0.213 0.000 2.287 85 V HA -0.262 3.857 4.120 -0.000 0.000 0.248 85 V C 1.934 177.781 176.094 -0.412 0.000 1.053 85 V CA 1.765 63.867 62.300 -0.330 0.000 1.027 85 V CB -0.612 30.975 31.823 -0.393 0.000 0.646 85 V HN 0.309 nan 8.190 nan 0.000 0.447 86 Y N -0.039 120.118 120.300 -0.238 0.000 2.314 86 Y HA -0.107 4.443 4.550 -0.000 0.000 0.293 86 Y C 2.584 178.329 175.900 -0.259 0.000 1.129 86 Y CA 1.320 59.208 58.100 -0.353 0.000 1.201 86 Y CB -0.475 37.332 38.460 -1.089 0.000 0.999 86 Y HN 0.095 nan 8.280 nan 0.000 0.541 87 R N 0.679 121.139 120.500 -0.067 0.000 2.193 87 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 87 R C 1.748 177.943 176.300 -0.175 0.000 1.110 87 R CA 1.026 57.107 56.100 -0.033 0.000 0.988 87 R CB -0.341 29.952 30.300 -0.011 0.000 0.871 87 R HN 0.251 nan 8.270 nan 0.000 0.458 88 Q N -1.157 118.397 119.800 -0.410 0.000 2.291 88 Q HA -0.086 4.254 4.340 -0.000 0.000 0.205 88 Q C 0.970 176.517 176.000 -0.755 0.000 0.970 88 Q CA 1.198 56.608 55.803 -0.655 0.000 0.876 88 Q CB 0.019 28.160 28.738 -0.995 0.000 0.935 88 Q HN 0.392 nan 8.270 nan 0.000 0.455 89 F N -2.333 117.449 119.950 -0.280 0.000 2.711 89 F HA 0.177 4.704 4.527 -0.000 0.000 0.296 89 F C 0.011 175.428 175.800 -0.638 0.000 1.096 89 F CA -0.452 57.219 58.000 -0.548 0.000 1.280 89 F CB 0.421 38.887 39.000 -0.891 0.000 1.060 89 F HN -0.170 nan 8.300 nan 0.000 0.608 90 Y N 1.041 121.483 120.300 0.237 0.000 2.373 90 Y HA 0.409 4.959 4.550 -0.000 0.000 0.336 90 Y C -0.341 175.682 175.900 0.206 0.000 0.979 90 Y CA -2.634 55.614 58.100 0.247 0.000 1.080 90 Y CB 0.588 39.273 38.460 0.375 0.000 1.190 90 Y HN -0.012 nan 8.280 nan 0.000 0.446 91 D N 0.087 120.676 120.400 0.315 0.000 2.358 91 D HA 0.126 4.766 4.640 -0.000 0.000 0.244 91 D C 0.551 176.994 176.300 0.238 0.000 1.163 91 D CA -0.451 53.679 54.000 0.217 0.000 0.945 91 D CB 1.048 41.942 40.800 0.157 0.000 1.152 91 D HN 0.638 nan 8.370 nan 0.000 0.451 92 E N -0.312 119.993 120.200 0.176 0.000 2.118 92 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 92 E C 1.565 178.239 176.600 0.124 0.000 0.992 92 E CA 1.096 57.587 56.400 0.153 0.000 0.804 92 E CB -0.019 29.745 29.700 0.107 0.000 0.741 92 E HN 0.711 nan 8.360 nan 0.000 0.458 93 E N 1.072 121.340 120.200 0.113 0.000 2.038 93 E HA -0.211 4.138 4.350 -0.000 0.000 0.195 93 E C 2.123 178.783 176.600 0.102 0.000 1.000 93 E CA 1.078 57.529 56.400 0.086 0.000 0.803 93 E CB 0.130 29.876 29.700 0.077 0.000 0.750 93 E HN 0.106 nan 8.360 nan 0.000 0.448 94 R N 0.205 120.810 120.500 0.175 0.000 2.092 94 R HA -0.133 4.206 4.340 -0.000 0.000 0.231 94 R C 2.501 178.948 176.300 0.245 0.000 1.119 94 R CA 1.372 57.631 56.100 0.265 0.000 0.970 94 R CB -0.257 30.258 30.300 0.358 0.000 0.864 94 R HN 0.338 nan 8.270 nan 0.000 0.440 95 E N 1.480 121.788 120.200 0.179 0.000 2.058 95 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 95 E C 1.521 178.117 176.600 -0.008 0.000 0.997 95 E CA 1.476 57.904 56.400 0.046 0.000 0.801 95 E CB 0.164 29.920 29.700 0.092 0.000 0.746 95 E HN 0.249 nan 8.360 nan 0.000 0.450 96 K N 0.497 120.909 120.400 0.021 0.000 2.062 96 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 96 K C 2.356 178.939 176.600 -0.029 0.000 1.051 96 K CA 1.242 57.524 56.287 -0.009 0.000 0.941 96 K CB -0.145 32.356 32.500 0.002 0.000 0.719 96 K HN 0.035 nan 8.250 nan 0.000 0.440 97 K N 0.537 120.909 120.400 -0.046 0.000 2.002 97 K HA -0.177 4.142 4.320 -0.000 0.000 0.209 97 K C 1.746 178.222 176.600 -0.208 0.000 1.048 97 K CA 1.630 57.816 56.287 -0.168 0.000 0.930 97 K CB -0.082 32.247 32.500 -0.285 0.000 0.714 97 K HN 0.155 nan 8.250 nan 0.000 0.438 98 Y N -0.294 119.983 120.300 -0.039 0.000 2.397 98 Y HA 0.170 4.719 4.550 -0.001 0.000 0.292 98 Y C 1.264 177.170 175.900 0.009 0.000 1.115 98 Y CA 0.545 58.623 58.100 -0.037 0.000 1.208 98 Y CB 0.546 38.964 38.460 -0.069 0.000 1.046 98 Y HN 0.426 nan 8.280 nan 0.000 0.552 99 G N 0.160 109.014 108.800 0.090 0.000 2.710 99 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.668 99 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.668 99 G C -1.516 173.304 174.900 -0.132 0.000 1.320 99 G CA -0.690 44.398 45.100 -0.021 0.000 0.860 99 G HN 0.046 nan 8.290 nan 0.000 0.538 100 V N -0.388 119.378 119.914 -0.247 0.000 2.656 100 V HA 0.738 4.857 4.120 -0.000 0.000 0.307 100 V C 0.253 176.221 176.094 -0.209 0.000 1.051 100 V CA -0.533 61.555 62.300 -0.354 0.000 0.893 100 V CB 1.614 33.043 31.823 -0.656 0.000 0.999 100 V HN 1.358 nan 8.190 nan 0.000 0.426 101 V N 3.737 123.570 119.914 -0.135 0.000 2.581 101 V HA 0.910 5.029 4.120 -0.000 0.000 0.303 101 V C 0.076 176.171 176.094 0.000 0.000 1.041 101 V CA -0.219 62.009 62.300 -0.120 0.000 0.907 101 V CB 1.868 33.675 31.823 -0.027 0.000 0.994 101 V HN 1.101 nan 8.190 nan 0.000 0.442 102 A N 7.350 130.186 122.820 0.027 0.000 2.285 102 A HA 0.758 5.078 4.320 -0.000 0.000 0.310 102 A C -0.720 176.893 177.584 0.049 0.000 1.266 102 A CA -0.495 51.598 52.037 0.094 0.000 0.832 102 A CB 0.473 19.606 19.000 0.221 0.000 1.163 102 A HN 0.763 nan 8.150 nan 0.000 0.499 103 I N 2.274 122.881 120.570 0.062 0.000 2.307 103 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 103 I C 0.519 176.682 176.117 0.076 0.000 1.021 103 I CA -0.195 61.141 61.300 0.059 0.000 1.224 103 I CB 1.385 39.432 38.000 0.078 0.000 1.376 103 I HN 0.735 nan 8.210 nan 0.000 0.470 104 E N 8.047 128.283 120.200 0.060 0.000 2.299 104 E HA 0.332 4.682 4.350 -0.000 0.000 0.272 104 E C -0.812 175.833 176.600 0.074 0.000 1.043 104 E CA -0.279 56.158 56.400 0.063 0.000 0.895 104 E CB 0.758 30.486 29.700 0.047 0.000 1.011 104 E HN 0.575 nan 8.360 nan 0.000 0.432 105 I N 0.722 121.346 120.570 0.091 0.000 2.785 105 I HA 0.601 4.771 4.170 -0.000 0.000 0.302 105 I C -0.832 175.342 176.117 0.095 0.000 1.069 105 I CA -0.981 60.385 61.300 0.109 0.000 1.045 105 I CB 2.157 40.266 38.000 0.182 0.000 1.236 105 I HN 0.410 nan 8.210 nan 0.000 0.429 106 E N 4.810 125.064 120.200 0.090 0.000 2.263 106 E HA 0.529 4.879 4.350 -0.000 0.000 0.268 106 E C -2.752 173.897 176.600 0.082 0.000 0.884 106 E CA -2.176 54.269 56.400 0.075 0.000 0.766 106 E CB 2.537 32.270 29.700 0.055 0.000 1.196 106 E HN 0.409 nan 8.360 nan 0.000 0.416 107 P HA 0.072 nan 4.420 nan 0.000 0.267 107 P C -0.531 176.806 177.300 0.062 0.000 1.200 107 P CA 0.349 63.501 63.100 0.087 0.000 0.772 107 P CB 0.619 32.366 31.700 0.078 0.000 0.855 108 I N 0.000 120.605 120.570 0.058 0.000 2.984 108 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 108 I CA 0.000 61.324 61.300 0.039 0.000 1.566 108 I CB 0.000 38.018 38.000 0.029 0.000 1.214 108 I HN 0.000 nan 8.210 nan 0.000 0.494