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 1jwa_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIKVLFFAQV RELVGTDATE VAADFPTVEA LRQHMAAQSD RWALALEDGK DATA SEQUENCE LLAAVNQTLV SFDHPLTDGD EVAFFPPVTG G 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 I N 3.203 123.792 120.570 0.031 0.000 2.668 2 I HA 0.306 4.477 4.170 0.001 0.000 0.276 2 I C -0.851 175.273 176.117 0.011 0.000 1.139 2 I CA -0.323 60.997 61.300 0.033 0.000 1.133 2 I CB 0.914 38.955 38.000 0.068 0.000 1.327 2 I HN 0.450 nan 8.210 nan 0.000 0.520 3 K N 4.036 124.433 120.400 -0.005 0.000 2.079 3 K HA 0.164 4.484 4.320 0.001 0.000 0.255 3 K C -0.310 176.249 176.600 -0.068 0.000 1.114 3 K CA -0.022 56.250 56.287 -0.025 0.000 1.056 3 K CB 0.339 32.827 32.500 -0.020 0.000 1.176 3 K HN 0.201 nan 8.250 nan 0.000 0.353 4 V N 6.509 126.367 119.914 -0.093 0.000 2.372 4 V HA 0.144 4.265 4.120 0.001 0.000 0.261 4 V C 0.708 176.565 176.094 -0.395 0.000 1.055 4 V CA -0.357 61.822 62.300 -0.201 0.000 0.930 4 V CB 0.263 32.003 31.823 -0.138 0.000 1.031 4 V HN 0.429 nan 8.190 nan 0.000 0.479 5 L N 5.161 126.161 121.223 -0.372 0.000 2.399 5 L HA 0.644 4.985 4.340 0.001 0.000 0.265 5 L C -0.618 175.913 176.870 -0.565 0.000 1.089 5 L CA -0.337 54.258 54.840 -0.407 0.000 0.802 5 L CB 1.294 43.235 42.059 -0.198 0.000 1.180 5 L HN 0.411 nan 8.230 nan 0.000 0.454 6 F N 0.666 120.530 119.950 -0.144 0.000 2.529 6 F HA 0.529 5.056 4.527 0.001 0.000 0.320 6 F C -0.407 175.211 175.800 -0.303 0.000 1.118 6 F CA -0.464 57.508 58.000 -0.047 0.000 0.915 6 F CB 1.841 40.833 39.000 -0.014 0.000 1.161 6 F HN 0.134 nan 8.300 nan 0.000 0.445 7 F N 1.305 121.455 119.950 0.332 0.000 2.577 7 F HA 0.717 5.245 4.527 0.001 0.000 0.318 7 F C 0.648 176.560 175.800 0.188 0.000 1.065 7 F CA -0.347 57.772 58.000 0.198 0.000 0.929 7 F CB 1.788 40.854 39.000 0.110 0.000 1.237 7 F HN 0.791 nan 8.300 nan 0.000 0.468 8 A N 1.277 124.302 122.820 0.342 0.000 5.700 8 A HA -0.334 3.986 4.320 0.001 0.000 0.288 8 A C 1.605 179.267 177.584 0.130 0.000 2.009 8 A CA 1.310 53.472 52.037 0.208 0.000 0.716 8 A CB -1.491 17.638 19.000 0.215 0.000 1.208 8 A HN 0.834 nan 8.150 nan 0.000 0.371 9 Q N -1.583 118.277 119.800 0.100 0.000 2.152 9 Q HA -0.161 4.179 4.340 0.001 0.000 0.206 9 Q C 2.169 178.170 176.000 0.001 0.000 0.985 9 Q CA 2.525 58.351 55.803 0.038 0.000 0.863 9 Q CB -0.351 28.407 28.738 0.033 0.000 0.904 9 Q HN 0.724 nan 8.270 nan 0.000 0.422 10 V N 0.816 120.764 119.914 0.056 0.000 2.255 10 V HA -0.311 3.809 4.120 0.001 0.000 0.247 10 V C 2.522 178.524 176.094 -0.154 0.000 1.051 10 V CA 2.311 64.603 62.300 -0.013 0.000 1.018 10 V CB -0.673 31.248 31.823 0.163 0.000 0.641 10 V HN 0.415 nan 8.190 nan 0.000 0.445 11 R N -0.294 120.190 120.500 -0.026 0.000 2.120 11 R HA -0.180 4.160 4.340 0.001 0.000 0.234 11 R C 2.221 178.425 176.300 -0.159 0.000 1.123 11 R CA 1.550 57.591 56.100 -0.098 0.000 0.975 11 R CB -0.177 30.136 30.300 0.023 0.000 0.866 11 R HN 0.503 nan 8.270 nan 0.000 0.446 12 E N 1.070 121.210 120.200 -0.100 0.000 2.038 12 E HA -0.214 4.136 4.350 0.001 0.000 0.195 12 E C 2.115 178.613 176.600 -0.170 0.000 1.000 12 E CA 1.229 57.568 56.400 -0.101 0.000 0.803 12 E CB -0.420 29.246 29.700 -0.057 0.000 0.750 12 E HN 0.411 nan 8.360 nan 0.000 0.448 13 L N 0.711 121.801 121.223 -0.223 0.000 2.141 13 L HA -0.113 4.228 4.340 0.001 0.000 0.209 13 L C 2.422 179.021 176.870 -0.452 0.000 1.094 13 L CA 1.008 55.678 54.840 -0.284 0.000 0.763 13 L CB -0.330 41.563 42.059 -0.276 0.000 0.908 13 L HN 0.079 nan 8.230 nan 0.000 0.437 14 V N -3.781 115.747 119.914 -0.642 0.000 3.406 14 V HA 0.331 4.451 4.120 0.001 0.000 0.263 14 V C 1.554 177.325 176.094 -0.538 0.000 1.172 14 V CA 0.611 62.325 62.300 -0.977 0.000 1.140 14 V CB -0.415 30.450 31.823 -1.597 0.000 0.784 14 V HN 0.515 nan 8.190 nan 0.000 0.467 15 G N 1.105 109.709 108.800 -0.327 0.000 2.175 15 G HA2 -0.271 3.690 3.960 0.001 0.000 0.265 15 G HA3 -0.271 3.690 3.960 0.001 0.000 0.265 15 G C 0.382 175.229 174.900 -0.089 0.000 0.979 15 G CA 1.253 46.255 45.100 -0.164 0.000 0.663 15 G HN 1.481 nan 8.290 nan 0.000 0.533 16 T N -3.052 111.447 114.554 -0.093 0.000 2.903 16 T HA 0.616 4.967 4.350 0.001 0.000 0.299 16 T C 0.689 175.453 174.700 0.106 0.000 1.093 16 T CA 0.348 62.473 62.100 0.041 0.000 1.002 16 T CB 2.155 71.109 68.868 0.143 0.000 1.127 16 T HN 0.081 nan 8.240 nan 0.000 0.488 17 D N 1.124 121.587 120.400 0.106 0.000 2.277 17 D HA 0.342 4.983 4.640 0.001 0.000 0.209 17 D C 0.844 177.191 176.300 0.077 0.000 0.970 17 D CA 0.087 54.122 54.000 0.059 0.000 0.874 17 D CB 0.142 40.911 40.800 -0.053 0.000 0.982 17 D HN 0.838 nan 8.370 nan 0.000 0.504 18 A N -0.563 122.322 122.820 0.108 0.000 2.587 18 A HA 0.635 4.955 4.320 0.001 0.000 0.293 18 A C -1.195 176.460 177.584 0.119 0.000 1.087 18 A CA -0.517 51.536 52.037 0.027 0.000 0.692 18 A CB 2.332 21.310 19.000 -0.036 0.000 1.291 18 A HN -0.048 nan 8.150 nan 0.000 0.407 19 T N 0.896 115.495 114.554 0.074 0.000 3.435 19 T HA 0.348 4.698 4.350 0.001 0.000 0.344 19 T C -1.596 173.145 174.700 0.068 0.000 1.211 19 T CA -0.421 61.754 62.100 0.125 0.000 1.104 19 T CB 0.918 69.945 68.868 0.265 0.000 1.196 19 T HN 0.614 nan 8.240 nan 0.000 0.471 20 E N 2.509 122.745 120.200 0.060 0.000 2.313 20 E HA 0.540 4.891 4.350 0.001 0.000 0.276 20 E C -0.608 176.027 176.600 0.058 0.000 1.031 20 E CA -0.429 55.998 56.400 0.045 0.000 0.857 20 E CB 2.063 31.785 29.700 0.036 0.000 1.040 20 E HN 0.303 nan 8.360 nan 0.000 0.408 21 V N 1.356 121.308 119.914 0.062 0.000 3.007 21 V HA 0.389 4.509 4.120 0.001 0.000 0.311 21 V C -0.380 175.766 176.094 0.088 0.000 1.120 21 V CA -0.958 61.390 62.300 0.081 0.000 0.980 21 V CB 2.117 34.000 31.823 0.099 0.000 1.033 21 V HN 0.816 nan 8.190 nan 0.000 0.429 22 A N 2.865 125.723 122.820 0.063 0.000 2.524 22 A HA 0.624 4.945 4.320 0.001 0.000 0.250 22 A C 0.742 178.334 177.584 0.014 0.000 1.078 22 A CA 0.502 52.549 52.037 0.017 0.000 0.761 22 A CB -0.003 18.977 19.000 -0.033 0.000 1.012 22 A HN 1.630 nan 8.150 nan 0.000 0.500 23 A N 2.484 125.301 122.820 -0.005 0.000 2.566 23 A HA 0.392 4.713 4.320 0.001 0.000 0.245 23 A C 0.557 178.007 177.584 -0.223 0.000 1.056 23 A CA 1.094 53.114 52.037 -0.027 0.000 0.757 23 A CB -0.107 18.881 19.000 -0.020 0.000 0.979 23 A HN 1.045 nan 8.150 nan 0.000 0.508 24 D N 0.866 120.993 120.400 -0.455 0.000 4.051 24 D HA 0.107 4.748 4.640 0.001 0.000 0.224 24 D C -1.444 174.160 176.300 -1.160 0.000 1.327 24 D CA -0.144 53.385 54.000 -0.787 0.000 0.794 24 D CB -0.787 39.490 40.800 -0.870 0.000 1.621 24 D HN 0.276 nan 8.370 nan 0.000 0.649 25 F N 0.668 120.593 119.950 -0.042 0.000 2.612 25 F HA 0.443 4.971 4.527 0.001 0.000 0.332 25 F C -1.539 174.252 175.800 -0.014 0.000 1.167 25 F CA -1.530 56.454 58.000 -0.026 0.000 0.970 25 F CB 1.801 40.789 39.000 -0.020 0.000 1.234 25 F HN -0.283 nan 8.300 nan 0.000 0.453 26 P HA -0.084 nan 4.420 nan 0.000 0.213 26 P C 0.565 177.913 177.300 0.079 0.000 1.170 26 P CA 1.418 64.555 63.100 0.061 0.000 0.893 26 P CB -0.070 31.651 31.700 0.035 0.000 0.784 27 T N -3.787 110.824 114.554 0.095 0.000 2.944 27 T HA 0.344 4.694 4.350 0.001 0.000 0.284 27 T C 1.261 176.010 174.700 0.082 0.000 1.010 27 T CA -0.775 61.375 62.100 0.083 0.000 1.025 27 T CB 1.325 70.237 68.868 0.074 0.000 1.079 27 T HN -0.222 nan 8.240 nan 0.000 0.516 28 V N 0.971 120.918 119.914 0.055 0.000 2.490 28 V HA -0.083 4.037 4.120 0.001 0.000 0.250 28 V C 2.765 178.768 176.094 -0.151 0.000 1.061 28 V CA 2.448 64.741 62.300 -0.011 0.000 1.064 28 V CB -0.823 31.005 31.823 0.007 0.000 0.670 28 V HN 1.063 nan 8.190 nan 0.000 0.461 29 E N 0.502 120.616 120.200 -0.143 0.000 2.204 29 E HA -0.132 4.219 4.350 0.001 0.000 0.194 29 E C 2.027 178.584 176.600 -0.072 0.000 0.989 29 E CA 1.451 57.739 56.400 -0.186 0.000 0.824 29 E CB -0.333 29.366 29.700 -0.002 0.000 0.756 29 E HN 0.563 nan 8.360 nan 0.000 0.477 30 A N 0.599 123.437 122.820 0.031 0.000 1.858 30 A HA -0.138 4.182 4.320 0.001 0.000 0.216 30 A C 2.149 179.805 177.584 0.120 0.000 1.190 30 A CA 1.549 53.681 52.037 0.158 0.000 0.617 30 A CB -0.899 18.271 19.000 0.283 0.000 0.827 30 A HN 0.400 nan 8.150 nan 0.000 0.443 31 L N -0.364 120.755 121.223 -0.174 0.000 2.083 31 L HA -0.105 4.236 4.340 0.001 0.000 0.209 31 L C 2.374 179.038 176.870 -0.343 0.000 1.083 31 L CA 1.793 56.187 54.840 -0.743 0.000 0.752 31 L CB -0.754 40.867 42.059 -0.729 0.000 0.899 31 L HN 0.318 nan 8.230 nan 0.000 0.433 32 R N -0.309 120.032 120.500 -0.266 0.000 2.117 32 R HA -0.181 4.160 4.340 0.001 0.000 0.243 32 R C 2.041 178.241 176.300 -0.168 0.000 1.143 32 R CA 1.881 57.792 56.100 -0.314 0.000 0.968 32 R CB -0.212 29.834 30.300 -0.424 0.000 0.863 32 R HN 0.627 nan 8.270 nan 0.000 0.444 33 Q N -1.656 118.096 119.800 -0.080 0.000 2.163 33 Q HA -0.127 4.213 4.340 0.001 0.000 0.198 33 Q C 2.000 177.987 176.000 -0.022 0.000 0.954 33 Q CA 1.178 56.966 55.803 -0.024 0.000 0.851 33 Q CB -0.625 28.127 28.738 0.023 0.000 0.928 33 Q HN 0.548 nan 8.270 nan 0.000 0.459 34 H N 1.602 120.642 119.070 -0.052 0.000 2.267 34 H HA -0.070 4.487 4.556 0.001 0.000 0.297 34 H C 2.063 177.308 175.328 -0.139 0.000 1.080 34 H CA 2.240 58.272 56.048 -0.027 0.000 1.278 34 H CB 0.028 29.858 29.762 0.112 0.000 1.365 34 H HN 0.008 nan 8.280 nan 0.000 0.489 35 M N 0.111 119.631 119.600 -0.134 0.000 2.149 35 M HA -0.107 4.373 4.480 0.001 0.000 0.261 35 M C 2.586 178.742 176.300 -0.239 0.000 1.064 35 M CA 1.449 56.579 55.300 -0.283 0.000 1.102 35 M CB -1.127 31.408 32.600 -0.108 0.000 1.369 35 M HN 0.540 nan 8.290 nan 0.000 0.408 36 A N -0.021 122.747 122.820 -0.087 0.000 2.066 36 A HA 0.179 4.500 4.320 0.001 0.000 0.218 36 A C 2.250 179.812 177.584 -0.036 0.000 1.157 36 A CA 1.431 53.474 52.037 0.011 0.000 0.670 36 A CB -0.593 18.405 19.000 -0.003 0.000 0.804 36 A HN 0.486 nan 8.150 nan 0.000 0.453 37 A N -0.800 121.935 122.820 -0.141 0.000 2.238 37 A HA 0.013 4.333 4.320 0.001 0.000 0.208 37 A C 1.911 179.383 177.584 -0.187 0.000 1.177 37 A CA 0.692 52.642 52.037 -0.145 0.000 0.804 37 A CB -0.310 18.589 19.000 -0.168 0.000 0.823 37 A HN 0.605 nan 8.150 nan 0.000 0.482 38 Q N 0.296 119.925 119.800 -0.285 0.000 2.050 38 Q HA -0.063 4.278 4.340 0.001 0.000 0.202 38 Q C 0.929 176.864 176.000 -0.109 0.000 0.980 38 Q CA 1.477 57.075 55.803 -0.340 0.000 0.840 38 Q CB -0.196 28.049 28.738 -0.822 0.000 0.898 38 Q HN 0.747 nan 8.270 nan 0.000 0.424 39 S N -1.687 114.041 115.700 0.047 0.000 2.636 39 S HA 0.155 4.626 4.470 0.001 0.000 0.268 39 S C -0.437 174.230 174.600 0.112 0.000 1.159 39 S CA -0.649 57.613 58.200 0.103 0.000 0.815 39 S CB 0.979 64.286 63.200 0.179 0.000 1.130 39 S HN -0.103 nan 8.310 nan 0.000 0.471 40 D N 0.522 120.961 120.400 0.065 0.000 2.144 40 D HA 0.018 4.658 4.640 0.001 0.000 0.199 40 D C 1.866 178.186 176.300 0.033 0.000 0.984 40 D CA 1.269 55.292 54.000 0.038 0.000 0.834 40 D CB -0.140 40.671 40.800 0.018 0.000 0.955 40 D HN 0.477 nan 8.370 nan 0.000 0.465 41 R N -0.921 119.597 120.500 0.030 0.000 2.092 41 R HA -0.069 4.271 4.340 0.001 0.000 0.231 41 R C 1.907 178.158 176.300 -0.081 0.000 1.119 41 R CA 1.152 57.222 56.100 -0.049 0.000 0.970 41 R CB -0.570 29.677 30.300 -0.089 0.000 0.864 41 R HN 0.269 nan 8.270 nan 0.000 0.440 42 W N -0.212 121.033 121.300 -0.093 0.000 2.418 42 W HA 0.109 4.769 4.660 0.001 0.000 0.292 42 W C 2.235 178.691 176.519 -0.106 0.000 1.213 42 W CA 1.225 58.499 57.345 -0.118 0.000 1.283 42 W CB -0.376 29.014 29.460 -0.116 0.000 1.119 42 W HN 0.205 nan 8.180 nan 0.000 0.542 43 A N 0.060 122.971 122.820 0.151 0.000 1.883 43 A HA -0.232 4.089 4.320 0.001 0.000 0.217 43 A C 1.910 179.511 177.584 0.029 0.000 1.186 43 A CA 1.941 54.019 52.037 0.068 0.000 0.624 43 A CB -1.073 17.952 19.000 0.041 0.000 0.822 43 A HN 0.321 nan 8.150 nan 0.000 0.444 44 L N -0.652 120.573 121.223 0.004 0.000 2.044 44 L HA 0.086 4.426 4.340 0.001 0.000 0.205 44 L C 2.638 179.481 176.870 -0.044 0.000 1.075 44 L CA 2.091 56.919 54.840 -0.021 0.000 0.747 44 L CB -0.654 41.385 42.059 -0.033 0.000 0.903 44 L HN 0.307 nan 8.230 nan 0.000 0.435 45 A N -0.355 122.410 122.820 -0.093 0.000 1.908 45 A HA -0.127 4.193 4.320 0.001 0.000 0.218 45 A C 1.983 179.515 177.584 -0.087 0.000 1.181 45 A CA 1.944 53.893 52.037 -0.147 0.000 0.627 45 A CB -0.800 17.999 19.000 -0.336 0.000 0.818 45 A HN 0.463 nan 8.150 nan 0.000 0.445 46 L N -0.151 121.045 121.223 -0.045 0.000 2.928 46 L HA 0.175 4.516 4.340 0.001 0.000 0.246 46 L C 0.439 177.311 176.870 0.003 0.000 1.239 46 L CA -0.354 54.465 54.840 -0.036 0.000 1.035 46 L CB -0.022 42.009 42.059 -0.048 0.000 1.360 46 L HN 0.433 nan 8.230 nan 0.000 0.529 47 E N 1.749 121.957 120.200 0.013 0.000 2.452 47 E HA -0.101 4.249 4.350 0.001 0.000 0.261 47 E C -0.345 176.290 176.600 0.059 0.000 0.987 47 E CA -0.058 56.359 56.400 0.029 0.000 0.926 47 E CB 0.808 30.517 29.700 0.014 0.000 0.934 47 E HN 0.155 nan 8.360 nan 0.000 0.452 48 D N 2.337 122.785 120.400 0.079 0.000 2.423 48 D HA 0.138 4.779 4.640 0.001 0.000 0.238 48 D C 0.948 177.271 176.300 0.039 0.000 1.142 48 D CA 1.443 55.511 54.000 0.114 0.000 0.884 48 D CB 0.589 41.462 40.800 0.122 0.000 1.199 48 D HN 0.571 nan 8.370 nan 0.000 0.438 49 G N 3.298 112.091 108.800 -0.013 0.000 2.336 49 G HA2 -0.311 3.650 3.960 0.001 0.000 0.233 49 G HA3 -0.311 3.650 3.960 0.001 0.000 0.233 49 G C 0.607 175.472 174.900 -0.059 0.000 1.053 49 G CA 0.467 45.535 45.100 -0.053 0.000 0.625 49 G HN 0.591 nan 8.290 nan 0.000 0.511 50 K N -0.097 120.287 120.400 -0.026 0.000 2.681 50 K HA 0.697 5.018 4.320 0.001 0.000 0.211 50 K C -0.315 176.280 176.600 -0.007 0.000 1.075 50 K CA -0.187 56.087 56.287 -0.021 0.000 1.141 50 K CB 0.988 33.484 32.500 -0.006 0.000 0.896 50 K HN 0.305 nan 8.250 nan 0.000 0.470 51 L N 0.574 121.786 121.223 -0.018 0.000 2.393 51 L HA 0.546 4.886 4.340 0.001 0.000 0.260 51 L C -1.859 174.983 176.870 -0.047 0.000 1.002 51 L CA -0.960 53.910 54.840 0.050 0.000 0.818 51 L CB 1.874 44.067 42.059 0.223 0.000 1.369 51 L HN 0.062 nan 8.230 nan 0.000 0.412 52 L N 3.036 124.219 121.223 -0.067 0.000 2.408 52 L HA 0.870 5.210 4.340 0.001 0.000 0.268 52 L C -0.638 176.161 176.870 -0.119 0.000 0.986 52 L CA -0.704 53.980 54.840 -0.260 0.000 0.820 52 L CB 2.006 43.654 42.059 -0.684 0.000 1.303 52 L HN 0.763 nan 8.230 nan 0.000 0.411 53 A N 2.567 125.426 122.820 0.065 0.000 2.324 53 A HA 0.906 5.227 4.320 0.001 0.000 0.330 53 A C -0.537 177.020 177.584 -0.046 0.000 1.165 53 A CA -0.432 51.604 52.037 -0.002 0.000 0.813 53 A CB 1.506 20.638 19.000 0.220 0.000 1.197 53 A HN 0.736 nan 8.150 nan 0.000 0.484 54 A N 2.161 124.949 122.820 -0.053 0.000 2.410 54 A HA 0.580 4.901 4.320 0.001 0.000 0.289 54 A C -0.893 176.646 177.584 -0.074 0.000 1.200 54 A CA -0.346 51.715 52.037 0.039 0.000 0.751 54 A CB 0.780 19.943 19.000 0.271 0.000 1.161 54 A HN 1.005 nan 8.150 nan 0.000 0.459 55 V N 4.078 123.922 119.914 -0.117 0.000 2.320 55 V HA 0.244 4.365 4.120 0.001 0.000 0.265 55 V C 0.465 176.509 176.094 -0.084 0.000 1.048 55 V CA -0.553 61.676 62.300 -0.118 0.000 0.865 55 V CB -0.127 31.607 31.823 -0.148 0.000 1.043 55 V HN 0.965 nan 8.190 nan 0.000 0.474 56 N N 5.559 124.231 118.700 -0.047 0.000 2.726 56 N HA -0.186 4.555 4.740 0.001 0.000 0.253 56 N C 0.712 176.203 175.510 -0.031 0.000 1.059 56 N CA 0.849 53.883 53.050 -0.027 0.000 0.701 56 N CB -0.253 38.230 38.487 -0.007 0.000 0.899 56 N HN 0.956 nan 8.380 nan 0.000 0.548 57 Q N -4.668 115.110 119.800 -0.037 0.000 2.342 57 Q HA -0.169 4.172 4.340 0.001 0.000 0.196 57 Q C -0.340 175.633 176.000 -0.045 0.000 0.629 57 Q CA 1.786 57.563 55.803 -0.044 0.000 1.365 57 Q CB -1.677 27.040 28.738 -0.036 0.000 1.406 57 Q HN 0.594 nan 8.270 nan 0.000 0.840 58 T N 1.341 115.864 114.554 -0.051 0.000 2.863 58 T HA 0.683 5.034 4.350 0.001 0.000 0.285 58 T C 0.418 175.080 174.700 -0.063 0.000 1.009 58 T CA -0.711 61.355 62.100 -0.057 0.000 0.989 58 T CB 1.738 70.561 68.868 -0.075 0.000 1.004 58 T HN 0.107 nan 8.240 nan 0.000 0.455 59 L N 3.033 124.237 121.223 -0.032 0.000 2.417 59 L HA 0.657 4.998 4.340 0.001 0.000 0.268 59 L C 0.168 176.990 176.870 -0.080 0.000 1.158 59 L CA -0.359 54.471 54.840 -0.017 0.000 0.819 59 L CB 0.865 42.936 42.059 0.020 0.000 1.112 59 L HN 0.486 nan 8.230 nan 0.000 0.458 60 V N -0.583 119.288 119.914 -0.071 0.000 3.147 60 V HA 0.579 4.700 4.120 0.001 0.000 0.306 60 V C -0.127 176.000 176.094 0.055 0.000 1.209 60 V CA -0.800 61.451 62.300 -0.082 0.000 1.023 60 V CB 1.913 33.560 31.823 -0.292 0.000 1.059 60 V HN 0.816 nan 8.190 nan 0.000 0.435 61 S N 1.714 117.479 115.700 0.108 0.000 2.584 61 S HA 0.370 4.841 4.470 0.001 0.000 0.270 61 S C 0.285 175.066 174.600 0.301 0.000 1.346 61 S CA -0.235 58.060 58.200 0.158 0.000 1.018 61 S CB 0.036 63.321 63.200 0.141 0.000 0.899 61 S HN 0.819 nan 8.310 nan 0.000 0.542 62 F N 0.707 120.699 119.950 0.069 0.000 2.697 62 F HA 0.031 4.559 4.527 0.001 0.000 0.298 62 F C 1.096 176.956 175.800 0.099 0.000 1.308 62 F CA -0.079 57.976 58.000 0.092 0.000 1.447 62 F CB -0.126 38.924 39.000 0.083 0.000 1.082 62 F HN 0.707 nan 8.300 nan 0.000 0.517 63 D N -2.542 118.006 120.400 0.247 0.000 2.401 63 D HA -0.040 4.601 4.640 0.001 0.000 0.269 63 D C 0.251 176.643 176.300 0.153 0.000 1.117 63 D CA -0.048 54.051 54.000 0.164 0.000 0.829 63 D CB 0.144 41.025 40.800 0.135 0.000 1.350 63 D HN 0.154 nan 8.370 nan 0.000 0.529 64 H N 3.019 122.135 119.070 0.077 0.000 3.181 64 H HA -0.051 4.506 4.556 0.001 0.000 0.316 64 H C -2.200 173.154 175.328 0.044 0.000 0.995 64 H CA 0.201 56.280 56.048 0.053 0.000 1.332 64 H CB 0.561 30.351 29.762 0.046 0.000 1.245 64 H HN -0.053 nan 8.280 nan 0.000 0.592 65 P HA 0.088 nan 4.420 nan 0.000 0.282 65 P C -0.862 176.419 177.300 -0.030 0.000 1.262 65 P CA 0.043 63.072 63.100 -0.118 0.000 0.773 65 P CB 0.571 32.162 31.700 -0.181 0.000 0.879 66 L N 3.064 124.311 121.223 0.040 0.000 2.282 66 L HA 0.574 4.915 4.340 0.001 0.000 0.288 66 L C 1.159 178.062 176.870 0.054 0.000 1.033 66 L CA -0.311 54.574 54.840 0.075 0.000 0.807 66 L CB 1.547 43.678 42.059 0.120 0.000 1.209 66 L HN 0.361 nan 8.230 nan 0.000 0.423 67 T N -0.577 114.004 114.554 0.046 0.000 2.888 67 T HA 0.303 4.654 4.350 0.001 0.000 0.288 67 T C -0.724 173.998 174.700 0.035 0.000 1.063 67 T CA -0.634 61.484 62.100 0.029 0.000 1.010 67 T CB 1.866 70.742 68.868 0.014 0.000 1.214 67 T HN 0.604 nan 8.240 nan 0.000 0.533 68 D N -0.676 119.737 120.400 0.023 0.000 2.414 68 D HA 0.462 5.103 4.640 0.001 0.000 0.242 68 D C 1.421 177.734 176.300 0.021 0.000 1.129 68 D CA 1.926 55.940 54.000 0.023 0.000 0.885 68 D CB 0.191 40.997 40.800 0.010 0.000 1.198 68 D HN 1.020 nan 8.370 nan 0.000 0.437 69 G N 2.517 111.330 108.800 0.022 0.000 2.234 69 G HA2 -0.240 3.721 3.960 0.001 0.000 0.235 69 G HA3 -0.240 3.721 3.960 0.001 0.000 0.235 69 G C 0.047 174.958 174.900 0.019 0.000 0.997 69 G CA -0.033 45.077 45.100 0.018 0.000 0.623 69 G HN 0.597 nan 8.290 nan 0.000 0.514 70 D N 1.011 121.426 120.400 0.026 0.000 2.423 70 D HA 0.444 5.085 4.640 0.001 0.000 0.238 70 D C 0.515 176.819 176.300 0.006 0.000 1.142 70 D CA 0.485 54.500 54.000 0.025 0.000 0.884 70 D CB 1.063 41.887 40.800 0.041 0.000 1.199 70 D HN 0.573 nan 8.370 nan 0.000 0.438 71 E N 1.268 121.464 120.200 -0.008 0.000 2.141 71 E HA 0.406 4.756 4.350 0.001 0.000 0.259 71 E C -1.603 174.960 176.600 -0.062 0.000 0.883 71 E CA -0.668 55.714 56.400 -0.029 0.000 0.744 71 E CB 0.762 30.452 29.700 -0.016 0.000 1.150 71 E HN 0.041 nan 8.360 nan 0.000 0.420 72 V N 3.571 123.419 119.914 -0.110 0.000 2.417 72 V HA 0.669 4.790 4.120 0.001 0.000 0.291 72 V C -0.076 175.852 176.094 -0.277 0.000 1.024 72 V CA -0.547 61.619 62.300 -0.223 0.000 0.861 72 V CB 1.316 32.967 31.823 -0.287 0.000 0.985 72 V HN 0.807 nan 8.190 nan 0.000 0.436 73 A N 5.211 127.896 122.820 -0.226 0.000 2.317 73 A HA 0.862 5.183 4.320 0.001 0.000 0.327 73 A C -1.036 176.510 177.584 -0.062 0.000 1.178 73 A CA -0.347 51.672 52.037 -0.029 0.000 0.817 73 A CB 0.590 19.733 19.000 0.240 0.000 1.189 73 A HN 0.696 nan 8.150 nan 0.000 0.489 74 F N 2.766 122.895 119.950 0.298 0.000 2.382 74 F HA 0.520 5.047 4.527 0.001 0.000 0.361 74 F C -0.296 175.806 175.800 0.504 0.000 1.109 74 F CA -0.345 57.867 58.000 0.354 0.000 1.031 74 F CB 1.168 40.380 39.000 0.353 0.000 1.234 74 F HN 0.614 nan 8.300 nan 0.000 0.445 75 F N 3.013 123.203 119.950 0.400 0.000 2.593 75 F HA 0.891 5.419 4.527 0.002 0.000 0.320 75 F C -3.021 172.913 175.800 0.223 0.000 1.060 75 F CA -3.262 54.921 58.000 0.304 0.000 0.940 75 F CB 1.010 40.149 39.000 0.231 0.000 1.268 75 F HN 0.017 nan 8.300 nan 0.000 0.475 76 P HA 0.415 nan 4.420 nan 0.000 0.278 76 P C -2.847 174.475 177.300 0.036 0.000 1.266 76 P CA -1.843 61.295 63.100 0.063 0.000 0.807 76 P CB 0.607 32.362 31.700 0.091 0.000 1.094 77 P HA 0.280 nan 4.420 nan 0.000 0.284 77 P C -1.078 176.243 177.300 0.036 0.000 1.258 77 P CA -0.424 62.674 63.100 -0.002 0.000 0.824 77 P CB 0.674 32.344 31.700 -0.050 0.000 1.038 78 V N 1.386 121.329 119.914 0.048 0.000 2.495 78 V HA 0.725 4.846 4.120 0.001 0.000 0.298 78 V C 0.171 176.279 176.094 0.023 0.000 1.031 78 V CA -0.397 61.928 62.300 0.041 0.000 0.871 78 V CB 1.450 33.306 31.823 0.055 0.000 0.988 78 V HN 0.835 nan 8.190 nan 0.000 0.432 79 T N 0.730 115.293 114.554 0.015 0.000 2.993 79 T HA 0.879 5.230 4.350 0.001 0.000 0.312 79 T C -0.339 174.366 174.700 0.008 0.000 1.115 79 T CA 0.088 62.193 62.100 0.008 0.000 1.027 79 T CB 1.662 70.531 68.868 0.002 0.000 1.116 79 T HN 2.109 nan 8.240 nan 0.000 0.464 80 G N 0.106 108.910 108.800 0.006 0.000 2.340 80 G HA2 0.645 4.606 3.960 0.001 0.000 0.527 80 G HA3 0.645 4.606 3.960 0.001 0.000 0.527 80 G C -0.003 174.900 174.900 0.006 0.000 1.381 80 G CA 0.221 45.324 45.100 0.005 0.000 1.001 80 G HN 2.649 nan 8.290 nan 0.000 0.626 81 G N 0.000 108.803 108.800 0.004 0.000 0.000 81 G HA2 0.000 3.961 3.960 0.001 0.000 0.000 81 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 81 G CA 0.000 45.102 45.100 0.004 0.000 0.000 81 G HN 0.000 nan 8.290 nan 0.000 0.000