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 3hmr_1_A DATA FIRST_RESID 38 DATA SEQUENCE NTLHEFKKSA KTTLTKEDPL LKIKTKKVNS ADEcANRcIR NRGFTFTcKA DATA SEQUENCE FVFDKSRKRc YWYPFNSMSS GVKKGFGHEF DLYENKDYIR 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 38 N HA 0.000 nan 4.740 nan 0.000 0.220 38 N C 0.000 175.585 175.510 0.126 0.000 1.280 38 N CA 0.000 53.100 53.050 0.084 0.000 0.885 38 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 39 T N -3.445 111.091 114.554 -0.029 0.000 3.130 39 T HA 0.195 4.545 4.350 0.001 0.000 0.288 39 T C 0.798 175.473 174.700 -0.041 0.000 0.936 39 T CA -0.307 61.831 62.100 0.064 0.000 0.897 39 T CB -0.049 68.877 68.868 0.096 0.000 1.178 39 T HN 0.411 nan 8.240 nan 0.000 0.543 40 L N 2.336 123.420 121.223 -0.231 0.000 2.661 40 L HA -0.042 4.298 4.340 0.001 0.000 0.236 40 L C 1.103 178.017 176.870 0.074 0.000 1.176 40 L CA 1.590 56.412 54.840 -0.030 0.000 0.836 40 L CB -1.172 40.808 42.059 -0.132 0.000 0.960 40 L HN 0.472 nan 8.230 nan 0.000 0.455 41 H N 0.067 119.280 119.070 0.239 0.000 2.562 41 H HA 0.023 4.580 4.556 0.001 0.000 0.272 41 H C 1.107 176.530 175.328 0.160 0.000 1.019 41 H CA 0.362 56.520 56.048 0.183 0.000 1.160 41 H CB 0.074 29.904 29.762 0.113 0.000 1.334 41 H HN 0.573 nan 8.280 nan 0.000 0.611 42 E N -0.031 120.316 120.200 0.246 0.000 2.474 42 E HA 0.110 4.461 4.350 0.001 0.000 0.195 42 E C -0.568 175.912 176.600 -0.200 0.000 1.039 42 E CA -0.063 56.349 56.400 0.019 0.000 0.881 42 E CB 0.462 30.128 29.700 -0.056 0.000 0.970 42 E HN 0.152 nan 8.360 nan 0.000 0.486 43 F N 0.755 120.810 119.950 0.175 0.000 2.561 43 F HA 0.328 4.856 4.527 0.002 0.000 0.321 43 F C 0.162 176.046 175.800 0.141 0.000 1.065 43 F CA -1.136 56.978 58.000 0.191 0.000 0.934 43 F CB 1.421 40.592 39.000 0.284 0.000 1.215 43 F HN -0.373 nan 8.300 nan 0.000 0.471 44 K N 3.052 123.609 120.400 0.262 0.000 2.253 44 K HA 0.293 4.613 4.320 0.001 0.000 0.277 44 K C -0.778 175.842 176.600 0.033 0.000 1.053 44 K CA -0.571 55.791 56.287 0.124 0.000 0.892 44 K CB 0.906 33.451 32.500 0.075 0.000 1.102 44 K HN 0.686 nan 8.250 nan 0.000 0.469 45 K N 2.596 122.956 120.400 -0.067 0.000 2.183 45 K HA 0.200 4.521 4.320 0.001 0.000 0.274 45 K C -1.228 175.221 176.600 -0.252 0.000 1.009 45 K CA -0.442 55.636 56.287 -0.347 0.000 0.888 45 K CB 1.216 33.468 32.500 -0.413 0.000 1.078 45 K HN 0.504 nan 8.250 nan 0.000 0.459 46 S N 2.374 117.891 115.700 -0.305 0.000 2.733 46 S HA 0.384 4.854 4.470 0.001 0.000 0.307 46 S C -0.703 173.774 174.600 -0.205 0.000 1.127 46 S CA -0.793 57.297 58.200 -0.184 0.000 1.097 46 S CB 1.510 64.636 63.200 -0.125 0.000 1.003 46 S HN 0.771 nan 8.310 nan 0.000 0.477 47 A N 2.759 125.482 122.820 -0.162 0.000 2.366 47 A HA 0.524 4.845 4.320 0.001 0.000 0.249 47 A C 0.579 178.076 177.584 -0.145 0.000 1.084 47 A CA -0.276 51.673 52.037 -0.147 0.000 0.794 47 A CB -0.156 18.779 19.000 -0.108 0.000 1.034 47 A HN 0.881 nan 8.150 nan 0.000 0.491 48 K N -0.432 119.852 120.400 -0.193 0.000 3.156 48 K HA -0.152 4.168 4.320 0.001 0.000 0.266 48 K C -0.495 175.919 176.600 -0.310 0.000 0.966 48 K CA 1.247 57.332 56.287 -0.337 0.000 0.719 48 K CB -2.089 30.154 32.500 -0.430 0.000 1.333 48 K HN 0.768 nan 8.250 nan 0.000 0.468 49 T N -0.187 114.269 114.554 -0.163 0.000 2.903 49 T HA 0.538 4.889 4.350 0.001 0.000 0.299 49 T C -0.171 174.450 174.700 -0.131 0.000 1.093 49 T CA -0.514 61.508 62.100 -0.131 0.000 1.002 49 T CB 2.257 71.061 68.868 -0.105 0.000 1.127 49 T HN 0.292 nan 8.240 nan 0.000 0.488 50 T N -0.241 114.202 114.554 -0.186 0.000 2.883 50 T HA 0.806 5.156 4.350 0.001 0.000 0.296 50 T C -1.240 173.306 174.700 -0.256 0.000 1.117 50 T CA -0.957 60.968 62.100 -0.291 0.000 1.006 50 T CB 1.066 69.651 68.868 -0.471 0.000 1.191 50 T HN 0.429 nan 8.240 nan 0.000 0.508 51 L N 1.337 122.357 121.223 -0.338 0.000 2.341 51 L HA 0.658 4.999 4.340 0.001 0.000 0.278 51 L C -0.357 176.340 176.870 -0.288 0.000 1.005 51 L CA -0.707 53.932 54.840 -0.334 0.000 0.818 51 L CB 2.267 44.037 42.059 -0.482 0.000 1.259 51 L HN 0.850 nan 8.230 nan 0.000 0.418 52 T N 2.601 117.023 114.554 -0.219 0.000 2.876 52 T HA 0.434 4.784 4.350 0.001 0.000 0.289 52 T C -0.811 173.752 174.700 -0.229 0.000 1.014 52 T CA -0.752 61.244 62.100 -0.172 0.000 0.986 52 T CB 2.251 71.033 68.868 -0.142 0.000 1.021 52 T HN 0.422 nan 8.240 nan 0.000 0.458 53 K N 2.598 122.879 120.400 -0.199 0.000 2.731 53 K HA 0.182 4.502 4.320 0.001 0.000 0.257 53 K C -0.834 175.681 176.600 -0.142 0.000 1.032 53 K CA -0.392 55.731 56.287 -0.272 0.000 0.983 53 K CB 1.046 33.204 32.500 -0.570 0.000 1.248 53 K HN 0.616 nan 8.250 nan 0.000 0.484 54 E N 2.918 123.049 120.200 -0.114 0.000 2.614 54 E HA -0.098 4.253 4.350 0.001 0.000 0.245 54 E C -0.713 175.852 176.600 -0.057 0.000 1.039 54 E CA 0.820 57.179 56.400 -0.069 0.000 0.948 54 E CB 0.376 30.038 29.700 -0.062 0.000 0.937 54 E HN 0.379 nan 8.360 nan 0.000 0.498 55 D N 4.531 124.914 120.400 -0.028 0.000 2.229 55 D HA 0.053 4.693 4.640 0.001 0.000 0.209 55 D C -2.320 173.985 176.300 0.008 0.000 1.295 55 D CA -1.130 52.862 54.000 -0.013 0.000 0.913 55 D CB 1.146 41.937 40.800 -0.015 0.000 1.581 55 D HN 0.062 nan 8.370 nan 0.000 0.502 56 P HA -0.001 nan 4.420 nan 0.000 0.219 56 P C 1.119 178.433 177.300 0.022 0.000 1.146 56 P CA 0.743 63.852 63.100 0.015 0.000 0.808 56 P CB 0.301 32.007 31.700 0.010 0.000 0.779 57 L N -0.621 120.615 121.223 0.021 0.000 2.968 57 L HA 0.187 4.528 4.340 0.001 0.000 0.235 57 L C 0.019 176.909 176.870 0.034 0.000 1.323 57 L CA 0.012 54.867 54.840 0.026 0.000 1.159 57 L CB -0.527 41.545 42.059 0.022 0.000 1.523 57 L HN -0.029 nan 8.230 nan 0.000 0.468 58 L N 1.855 123.103 121.223 0.042 0.000 2.518 58 L HA 0.295 4.636 4.340 0.001 0.000 0.262 58 L C -0.414 176.488 176.870 0.054 0.000 0.982 58 L CA -0.597 54.274 54.840 0.052 0.000 0.873 58 L CB 1.795 43.904 42.059 0.084 0.000 1.198 58 L HN 0.254 nan 8.230 nan 0.000 0.427 59 K N 3.890 124.316 120.400 0.042 0.000 2.262 59 K HA 0.561 4.882 4.320 0.001 0.000 0.282 59 K C -0.550 176.066 176.600 0.027 0.000 1.066 59 K CA -0.448 55.867 56.287 0.048 0.000 0.901 59 K CB 1.508 34.040 32.500 0.054 0.000 1.089 59 K HN 0.427 nan 8.250 nan 0.000 0.476 60 I N 3.054 123.647 120.570 0.040 0.000 2.396 60 I HA 0.051 4.222 4.170 0.001 0.000 0.289 60 I C 0.311 176.444 176.117 0.028 0.000 1.056 60 I CA -0.781 60.510 61.300 -0.014 0.000 1.365 60 I CB 0.744 38.763 38.000 0.031 0.000 1.407 60 I HN 0.576 nan 8.210 nan 0.000 0.509 61 K N 4.768 125.187 120.400 0.032 0.000 2.416 61 K HA 0.173 4.493 4.320 0.001 0.000 0.283 61 K C -0.330 176.370 176.600 0.166 0.000 1.037 61 K CA 0.389 56.768 56.287 0.153 0.000 0.995 61 K CB 0.535 33.166 32.500 0.219 0.000 0.938 61 K HN 0.670 nan 8.250 nan 0.000 0.475 62 T N 3.880 118.498 114.554 0.107 0.000 3.041 62 T HA 0.547 4.898 4.350 0.001 0.000 0.321 62 T C -1.680 173.022 174.700 0.003 0.000 1.184 62 T CA -0.841 61.173 62.100 -0.144 0.000 1.050 62 T CB 0.495 69.023 68.868 -0.567 0.000 1.159 62 T HN 0.637 nan 8.240 nan 0.000 0.469 63 K N 2.498 122.909 120.400 0.017 0.000 2.536 63 K HA 0.472 4.792 4.320 0.001 0.000 0.269 63 K C -0.957 175.643 176.600 -0.001 0.000 0.965 63 K CA -1.148 55.184 56.287 0.076 0.000 0.860 63 K CB 2.303 34.942 32.500 0.232 0.000 1.423 63 K HN 0.448 nan 8.250 nan 0.000 0.438 64 K N 1.445 121.853 120.400 0.014 0.000 2.270 64 K HA 0.339 4.659 4.320 0.001 0.000 0.276 64 K C -0.059 176.577 176.600 0.059 0.000 1.023 64 K CA -0.482 55.813 56.287 0.013 0.000 0.955 64 K CB 0.973 33.481 32.500 0.012 0.000 0.975 64 K HN 0.427 nan 8.250 nan 0.000 0.471 65 V N -1.122 118.842 119.914 0.083 0.000 3.165 65 V HA 0.342 4.462 4.120 0.001 0.000 0.309 65 V C 0.049 176.210 176.094 0.110 0.000 1.267 65 V CA -0.935 61.423 62.300 0.096 0.000 1.067 65 V CB 1.983 33.870 31.823 0.106 0.000 1.082 65 V HN 0.672 nan 8.190 nan 0.000 0.451 66 N N 0.761 119.496 118.700 0.058 0.000 2.402 66 N HA 0.160 4.901 4.740 0.001 0.000 0.174 66 N C 0.599 176.125 175.510 0.027 0.000 1.027 66 N CA 1.236 54.316 53.050 0.050 0.000 0.891 66 N CB 0.563 39.054 38.487 0.006 0.000 1.016 66 N HN 1.018 nan 8.380 nan 0.000 0.439 67 S N -1.642 113.979 115.700 -0.132 0.000 2.625 67 S HA 0.654 5.124 4.470 0.001 0.000 0.271 67 S C 0.495 174.611 174.600 -0.807 0.000 1.161 67 S CA -0.313 57.620 58.200 -0.445 0.000 0.820 67 S CB 1.604 64.637 63.200 -0.279 0.000 1.137 67 S HN 0.056 nan 8.310 nan 0.000 0.470 68 A N 0.856 122.926 122.820 -1.251 0.000 2.019 68 A HA -0.052 4.268 4.320 0.001 0.000 0.219 68 A C 1.598 178.799 177.584 -0.638 0.000 1.164 68 A CA 1.806 53.234 52.037 -1.014 0.000 0.644 68 A CB -1.124 17.368 19.000 -0.846 0.000 0.805 68 A HN 0.875 nan 8.150 nan 0.000 0.449 69 D N 0.008 120.130 120.400 -0.463 0.000 2.123 69 D HA -0.183 4.458 4.640 0.001 0.000 0.196 69 D C 1.720 177.852 176.300 -0.280 0.000 0.992 69 D CA 1.784 55.596 54.000 -0.313 0.000 0.833 69 D CB -0.268 40.407 40.800 -0.208 0.000 0.954 69 D HN 0.645 nan 8.370 nan 0.000 0.455 70 E N 0.174 120.220 120.200 -0.257 0.000 2.150 70 E HA -0.100 4.250 4.350 0.001 0.000 0.193 70 E C 2.355 178.849 176.600 -0.176 0.000 0.985 70 E CA 0.611 56.909 56.400 -0.170 0.000 0.814 70 E CB -0.128 29.508 29.700 -0.107 0.000 0.752 70 E HN 0.270 nan 8.360 nan 0.000 0.466 71 c N 0.781 119.184 118.600 -0.328 0.000 2.446 71 c HA -0.021 4.549 4.570 0.001 0.000 0.277 71 c C 2.859 176.551 174.090 -0.663 0.000 1.275 71 c CA 0.636 56.729 56.329 -0.392 0.000 1.727 71 c CB -1.017 40.895 42.510 -0.996 0.000 2.010 71 c HN 0.535 nan 8.230 nan 0.000 0.486 72 A N 1.319 123.595 122.820 -0.907 0.000 1.883 72 A HA -0.251 4.069 4.320 0.001 0.000 0.217 72 A C 2.158 179.713 177.584 -0.048 0.000 1.186 72 A CA 2.111 53.807 52.037 -0.569 0.000 0.624 72 A CB -0.920 17.853 19.000 -0.379 0.000 0.822 72 A HN 0.717 nan 8.150 nan 0.000 0.444 73 N N -0.218 118.436 118.700 -0.077 0.000 2.120 73 N HA -0.219 4.522 4.740 0.001 0.000 0.188 73 N C 2.040 177.523 175.510 -0.045 0.000 1.024 73 N CA 1.714 54.754 53.050 -0.017 0.000 0.852 73 N CB -0.295 38.155 38.487 -0.062 0.000 1.003 73 N HN 0.581 nan 8.380 nan 0.000 0.424 74 R N 0.267 120.702 120.500 -0.109 0.000 2.096 74 R HA -0.094 4.246 4.340 0.001 0.000 0.235 74 R C 2.740 178.929 176.300 -0.186 0.000 1.127 74 R CA 1.498 57.432 56.100 -0.276 0.000 0.968 74 R CB -0.703 29.342 30.300 -0.426 0.000 0.861 74 R HN 0.368 nan 8.270 nan 0.000 0.440 75 c N 0.851 119.551 118.600 0.166 0.000 2.436 75 c HA -0.069 4.501 4.570 0.001 0.000 0.277 75 c C 2.637 176.957 174.090 0.383 0.000 1.241 75 c CA 0.948 57.566 56.329 0.480 0.000 1.721 75 c CB -0.996 41.985 42.510 0.784 0.000 2.043 75 c HN 0.691 nan 8.230 nan 0.000 0.472 76 I N -0.343 120.458 120.570 0.385 0.000 2.454 76 I HA -0.115 4.055 4.170 0.001 0.000 0.254 76 I C 2.321 178.507 176.117 0.116 0.000 1.156 76 I CA 1.662 63.116 61.300 0.256 0.000 1.433 76 I CB -0.692 37.441 38.000 0.221 0.000 1.082 76 I HN 0.294 nan 8.210 nan 0.000 0.432 77 R N 1.106 121.621 120.500 0.026 0.000 2.280 77 R HA 0.131 4.472 4.340 0.001 0.000 0.195 77 R C 0.147 176.358 176.300 -0.148 0.000 0.935 77 R CA 0.521 56.581 56.100 -0.066 0.000 1.033 77 R CB -0.463 29.765 30.300 -0.119 0.000 0.964 77 R HN 0.517 nan 8.270 nan 0.000 0.489 78 N N 0.505 119.102 118.700 -0.171 0.000 2.714 78 N HA -0.223 4.517 4.740 0.001 0.000 0.250 78 N C 0.596 175.689 175.510 -0.695 0.000 1.117 78 N CA 0.255 53.129 53.050 -0.294 0.000 0.719 78 N CB -0.409 38.023 38.487 -0.092 0.000 1.081 78 N HN 0.178 nan 8.380 nan 0.000 0.557 79 R N 0.113 120.141 120.500 -0.786 0.000 2.602 79 R HA -0.201 4.140 4.340 0.001 0.000 0.188 79 R C 1.547 177.411 176.300 -0.726 0.000 0.919 79 R CA 2.267 57.932 56.100 -0.726 0.000 0.669 79 R CB -1.175 28.663 30.300 -0.770 0.000 0.785 79 R HN 0.418 nan 8.270 nan 0.000 0.392 80 G N 0.352 108.607 108.800 -0.908 0.000 4.084 80 G HA2 0.392 4.352 3.960 0.001 0.000 0.293 80 G HA3 0.392 4.352 3.960 0.001 0.000 0.293 80 G C -0.192 174.477 174.900 -0.385 0.000 1.303 80 G CA -0.457 44.325 45.100 -0.530 0.000 1.289 80 G HN 0.120 nan 8.290 nan 0.000 0.609 81 F N -0.914 118.767 119.950 -0.449 0.000 2.497 81 F HA 0.379 4.906 4.527 0.000 0.000 0.331 81 F C 1.387 176.916 175.800 -0.452 0.000 1.060 81 F CA -1.199 56.413 58.000 -0.646 0.000 0.989 81 F CB 2.254 40.538 39.000 -1.194 0.000 1.245 81 F HN -0.055 nan 8.300 nan 0.000 0.486 82 T N 0.542 114.993 114.554 -0.172 0.000 3.022 82 T HA 0.124 4.474 4.350 0.001 0.000 0.250 82 T C -0.237 174.484 174.700 0.036 0.000 1.060 82 T CA 0.221 62.308 62.100 -0.021 0.000 1.013 82 T CB -0.115 68.799 68.868 0.077 0.000 0.982 82 T HN 0.403 nan 8.240 nan 0.000 0.508 83 F N 0.473 120.471 119.950 0.079 0.000 2.585 83 F HA 0.766 5.293 4.527 0.000 0.000 0.350 83 F C -0.178 175.666 175.800 0.075 0.000 1.074 83 F CA -1.324 56.702 58.000 0.042 0.000 1.032 83 F CB 0.159 39.149 39.000 -0.016 0.000 1.330 83 F HN -0.430 nan 8.300 nan 0.000 0.495 84 T N 1.267 116.027 114.554 0.343 0.000 2.744 84 T HA 0.233 4.584 4.350 0.001 0.000 0.291 84 T C -0.716 174.182 174.700 0.330 0.000 0.957 84 T CA -0.390 61.837 62.100 0.211 0.000 1.002 84 T CB 0.442 69.362 68.868 0.088 0.000 0.919 84 T HN 0.886 nan 8.240 nan 0.000 0.468 85 c N 5.096 123.901 118.600 0.342 0.000 2.566 85 c HA 0.294 4.865 4.570 0.001 0.000 0.393 85 c C 1.451 175.679 174.090 0.230 0.000 1.309 85 c CA -0.195 56.380 56.329 0.410 0.000 1.801 85 c CB -1.085 41.751 42.510 0.543 0.000 2.493 85 c HN 0.960 nan 8.230 nan 0.000 0.575 86 K N 3.382 123.858 120.400 0.127 0.000 2.367 86 K HA 0.397 4.717 4.320 0.001 0.000 0.195 86 K C 0.347 177.125 176.600 0.298 0.000 1.060 86 K CA 0.407 56.723 56.287 0.049 0.000 1.022 86 K CB 0.578 33.000 32.500 -0.130 0.000 0.894 86 K HN 0.776 nan 8.250 nan 0.000 0.540 87 A N 1.014 124.059 122.820 0.375 0.000 2.586 87 A HA 0.614 4.934 4.320 0.001 0.000 0.291 87 A C -1.825 176.095 177.584 0.561 0.000 1.062 87 A CA -0.884 51.417 52.037 0.440 0.000 0.666 87 A CB 0.798 19.949 19.000 0.252 0.000 1.281 87 A HN 0.159 nan 8.150 nan 0.000 0.421 88 F N -0.957 119.205 119.950 0.353 0.000 2.631 88 F HA 0.818 5.346 4.527 0.001 0.000 0.308 88 F C -1.457 174.490 175.800 0.245 0.000 1.097 88 F CA -1.174 56.929 58.000 0.172 0.000 0.952 88 F CB 1.333 40.251 39.000 -0.137 0.000 1.307 88 F HN 0.422 nan 8.300 nan 0.000 0.450 89 V N 3.175 123.347 119.914 0.431 0.000 2.495 89 V HA 0.437 4.557 4.120 0.001 0.000 0.298 89 V C -1.281 175.126 176.094 0.521 0.000 1.031 89 V CA -0.641 61.893 62.300 0.389 0.000 0.871 89 V CB 1.691 33.703 31.823 0.315 0.000 0.988 89 V HN 0.735 nan 8.190 nan 0.000 0.432 90 F N 4.340 124.511 119.950 0.369 0.000 2.411 90 F HA 0.485 5.012 4.527 0.001 0.000 0.352 90 F C 0.075 176.027 175.800 0.253 0.000 1.123 90 F CA -1.016 57.150 58.000 0.277 0.000 1.044 90 F CB 1.145 40.301 39.000 0.259 0.000 1.135 90 F HN 0.524 nan 8.300 nan 0.000 0.461 91 D N 5.766 125.928 120.400 -0.397 0.000 2.393 91 D HA 0.108 4.749 4.640 0.001 0.000 0.232 91 D C 0.736 176.439 176.300 -0.994 0.000 1.192 91 D CA 0.076 53.793 54.000 -0.471 0.000 0.882 91 D CB 1.068 41.805 40.800 -0.105 0.000 1.038 91 D HN 0.637 nan 8.370 nan 0.000 0.499 92 K N 1.162 121.068 120.400 -0.822 0.000 2.209 92 K HA -0.111 4.210 4.320 0.001 0.000 0.204 92 K C 1.897 178.286 176.600 -0.352 0.000 1.048 92 K CA 0.696 56.643 56.287 -0.567 0.000 0.940 92 K CB 0.101 32.485 32.500 -0.193 0.000 0.729 92 K HN 0.192 nan 8.250 nan 0.000 0.451 93 S N 0.559 116.043 115.700 -0.359 0.000 2.345 93 S HA -0.053 4.417 4.470 0.001 0.000 0.219 93 S C 1.694 176.184 174.600 -0.183 0.000 1.031 93 S CA 0.920 58.981 58.200 -0.232 0.000 0.984 93 S CB 0.062 63.116 63.200 -0.244 0.000 0.874 93 S HN 0.218 nan 8.310 nan 0.000 0.451 94 R N 0.241 120.614 120.500 -0.212 0.000 2.317 94 R HA 0.231 4.571 4.340 0.001 0.000 0.208 94 R C -0.266 175.958 176.300 -0.127 0.000 0.914 94 R CA 0.011 56.035 56.100 -0.127 0.000 1.060 94 R CB 0.178 30.434 30.300 -0.074 0.000 1.015 94 R HN 0.091 nan 8.270 nan 0.000 0.498 95 K N 1.265 121.532 120.400 -0.222 0.000 3.393 95 K HA -0.184 4.137 4.320 0.001 0.000 0.272 95 K C -0.665 175.903 176.600 -0.052 0.000 1.004 95 K CA 1.009 57.223 56.287 -0.121 0.000 0.764 95 K CB -1.354 31.163 32.500 0.028 0.000 1.373 95 K HN 0.615 nan 8.250 nan 0.000 0.458 96 R N -1.758 118.639 120.500 -0.173 0.000 2.710 96 R HA 0.753 5.093 4.340 0.001 0.000 0.270 96 R C -0.451 175.763 176.300 -0.143 0.000 1.021 96 R CA -0.763 55.269 56.100 -0.114 0.000 0.889 96 R CB 1.324 31.523 30.300 -0.169 0.000 1.243 96 R HN 0.252 nan 8.270 nan 0.000 0.464 97 c N -0.943 117.457 118.600 -0.334 0.000 2.848 97 c HA 0.784 5.355 4.570 0.001 0.000 0.317 97 c C -1.196 172.323 174.090 -0.952 0.000 1.260 97 c CA -1.159 54.887 56.329 -0.471 0.000 1.656 97 c CB 0.752 42.906 42.510 -0.593 0.000 2.174 97 c HN 0.774 nan 8.230 nan 0.000 0.479 98 Y N -0.441 119.500 120.300 -0.598 0.000 2.391 98 Y HA 0.579 5.129 4.550 0.000 0.000 0.341 98 Y C -0.264 175.165 175.900 -0.785 0.000 0.965 98 Y CA -0.589 57.145 58.100 -0.609 0.000 1.067 98 Y CB 1.160 39.352 38.460 -0.447 0.000 1.199 98 Y HN 0.672 nan 8.280 nan 0.000 0.450 99 W N 3.864 124.938 121.300 -0.375 0.000 2.529 99 W HA 0.439 5.099 4.660 0.000 0.000 0.321 99 W C -1.370 174.745 176.519 -0.673 0.000 1.047 99 W CA -1.267 55.887 57.345 -0.320 0.000 1.216 99 W CB 1.450 30.696 29.460 -0.357 0.000 1.357 99 W HN 0.534 nan 8.180 nan 0.000 0.489 100 Y N 2.501 122.735 120.300 -0.110 0.000 2.468 100 Y HA 0.282 4.833 4.550 0.001 0.000 0.342 100 Y C -1.385 174.098 175.900 -0.695 0.000 1.021 100 Y CA -2.644 55.036 58.100 -0.700 0.000 1.079 100 Y CB 1.483 39.303 38.460 -1.067 0.000 1.226 100 Y HN 0.142 nan 8.280 nan 0.000 0.460 101 P HA 0.052 nan 4.420 nan 0.000 0.257 101 P C -0.935 176.256 177.300 -0.182 0.000 1.325 101 P CA 0.545 63.377 63.100 -0.447 0.000 0.850 101 P CB -0.142 31.219 31.700 -0.564 0.000 1.324 102 F N -1.078 118.865 119.950 -0.011 0.000 2.685 102 F HA 0.676 5.203 4.527 0.000 0.000 0.315 102 F C -0.649 175.148 175.800 -0.004 0.000 1.126 102 F CA -1.826 56.159 58.000 -0.026 0.000 0.950 102 F CB 0.181 39.150 39.000 -0.052 0.000 1.360 102 F HN -0.265 nan 8.300 nan 0.000 0.469 103 N N -1.344 117.548 118.700 0.320 0.000 3.091 103 N HA 0.366 5.106 4.740 0.001 0.000 0.329 103 N C 0.310 175.906 175.510 0.143 0.000 1.430 103 N CA -0.267 52.907 53.050 0.207 0.000 0.755 103 N CB 0.565 39.148 38.487 0.159 0.000 1.626 103 N HN 0.680 nan 8.380 nan 0.000 0.614 104 S N -1.177 114.561 115.700 0.063 0.000 2.469 104 S HA -0.125 4.345 4.470 0.001 0.000 0.238 104 S C 1.121 175.719 174.600 -0.003 0.000 0.998 104 S CA 0.910 59.111 58.200 0.002 0.000 0.957 104 S CB -0.637 62.555 63.200 -0.013 0.000 0.764 104 S HN 0.526 nan 8.310 nan 0.000 0.514 105 M N 1.789 121.406 119.600 0.028 0.000 2.495 105 M HA 0.327 4.807 4.480 0.001 0.000 0.237 105 M C 0.380 176.688 176.300 0.013 0.000 1.131 105 M CA 0.059 55.372 55.300 0.020 0.000 1.032 105 M CB 0.142 32.766 32.600 0.041 0.000 1.513 105 M HN 0.019 nan 8.290 nan 0.000 0.488 106 S N 0.009 115.716 115.700 0.011 0.000 2.580 106 S HA 0.226 4.696 4.470 0.001 0.000 0.274 106 S C 0.364 174.919 174.600 -0.076 0.000 1.329 106 S CA -0.640 57.555 58.200 -0.008 0.000 1.036 106 S CB 0.992 64.209 63.200 0.028 0.000 0.919 106 S HN 0.335 nan 8.310 nan 0.000 0.515 107 S N 1.408 117.069 115.700 -0.065 0.000 2.525 107 S HA 0.386 4.856 4.470 0.001 0.000 0.285 107 S C 1.393 175.909 174.600 -0.141 0.000 1.283 107 S CA 0.652 58.803 58.200 -0.082 0.000 1.072 107 S CB -0.579 62.590 63.200 -0.052 0.000 0.867 107 S HN 1.307 nan 8.310 nan 0.000 0.492 108 G N 2.975 111.692 108.800 -0.139 0.000 2.179 108 G HA2 -0.220 3.741 3.960 0.001 0.000 0.260 108 G HA3 -0.220 3.741 3.960 0.001 0.000 0.260 108 G C 0.041 174.790 174.900 -0.252 0.000 0.977 108 G CA 0.147 45.144 45.100 -0.172 0.000 0.641 108 G HN 0.973 nan 8.290 nan 0.000 0.533 109 V N 1.860 121.604 119.914 -0.284 0.000 2.407 109 V HA 0.557 4.677 4.120 0.001 0.000 0.278 109 V C 0.144 176.111 176.094 -0.213 0.000 1.037 109 V CA -0.733 61.354 62.300 -0.356 0.000 0.900 109 V CB 1.685 33.244 31.823 -0.440 0.000 0.983 109 V HN 0.183 nan 8.190 nan 0.000 0.459 110 K N 3.841 124.123 120.400 -0.197 0.000 2.182 110 K HA 0.493 4.813 4.320 0.001 0.000 0.262 110 K C -0.425 176.099 176.600 -0.127 0.000 0.957 110 K CA -0.728 55.479 56.287 -0.134 0.000 0.842 110 K CB 2.103 34.535 32.500 -0.113 0.000 1.099 110 K HN 0.502 nan 8.250 nan 0.000 0.438 111 K N 0.893 121.238 120.400 -0.091 0.000 2.234 111 K HA 0.401 4.721 4.320 0.001 0.000 0.282 111 K C 0.111 176.678 176.600 -0.056 0.000 1.039 111 K CA -0.245 55.994 56.287 -0.080 0.000 0.928 111 K CB 1.187 33.655 32.500 -0.053 0.000 1.039 111 K HN 0.804 nan 8.250 nan 0.000 0.470 112 G N 1.956 110.718 108.800 -0.065 0.000 2.714 112 G HA2 0.456 4.416 3.960 0.001 0.000 0.292 112 G HA3 0.456 4.416 3.960 0.001 0.000 0.292 112 G C -1.788 173.136 174.900 0.040 0.000 1.308 112 G CA -0.652 44.441 45.100 -0.013 0.000 0.964 112 G HN 0.501 nan 8.290 nan 0.000 0.484 113 F N 0.525 120.461 119.950 -0.024 0.000 2.404 113 F HA 0.688 5.215 4.527 0.000 0.000 0.339 113 F C 0.329 176.171 175.800 0.071 0.000 1.105 113 F CA -0.379 57.634 58.000 0.021 0.000 1.087 113 F CB 1.928 40.944 39.000 0.027 0.000 1.143 113 F HN 0.632 nan 8.300 nan 0.000 0.491 114 G N 4.219 112.647 108.800 -0.619 0.000 2.513 114 G HA2 0.143 4.103 3.960 0.001 0.000 0.282 114 G HA3 0.143 4.103 3.960 0.001 0.000 0.282 114 G C -0.477 174.201 174.900 -0.369 0.000 1.397 114 G CA -0.499 44.524 45.100 -0.128 0.000 1.291 114 G HN 0.901 nan 8.290 nan 0.000 0.596 115 H N 1.864 120.694 119.070 -0.401 0.000 2.353 115 H HA -0.178 4.378 4.556 0.001 0.000 0.298 115 H C 2.307 177.490 175.328 -0.242 0.000 1.103 115 H CA 2.533 58.411 56.048 -0.282 0.000 1.293 115 H CB 0.568 30.308 29.762 -0.037 0.000 1.372 115 H HN 0.543 nan 8.280 nan 0.000 0.501 116 E N -0.247 119.745 120.200 -0.346 0.000 2.479 116 E HA -0.017 4.334 4.350 0.001 0.000 0.193 116 E C -0.611 175.650 176.600 -0.565 0.000 1.049 116 E CA -0.154 55.944 56.400 -0.502 0.000 0.870 116 E CB -0.118 29.247 29.700 -0.558 0.000 0.944 116 E HN 0.322 nan 8.360 nan 0.000 0.492 117 F N 1.801 121.633 119.950 -0.196 0.000 2.421 117 F HA 0.388 4.916 4.527 0.001 0.000 0.337 117 F C 0.183 175.904 175.800 -0.132 0.000 1.105 117 F CA -0.919 56.994 58.000 -0.145 0.000 1.049 117 F CB 1.192 40.104 39.000 -0.146 0.000 1.139 117 F HN -0.257 nan 8.300 nan 0.000 0.479 118 D N 3.038 123.538 120.400 0.167 0.000 2.502 118 D HA 0.331 4.972 4.640 0.001 0.000 0.249 118 D C -1.072 175.237 176.300 0.015 0.000 1.092 118 D CA -0.423 53.600 54.000 0.039 0.000 0.839 118 D CB 2.508 43.377 40.800 0.116 0.000 1.264 118 D HN 0.304 nan 8.370 nan 0.000 0.511 119 L N 3.072 124.187 121.223 -0.180 0.000 2.289 119 L HA 0.419 4.760 4.340 0.001 0.000 0.285 119 L C -1.618 175.001 176.870 -0.419 0.000 1.049 119 L CA -0.257 54.475 54.840 -0.181 0.000 0.804 119 L CB 0.475 42.450 42.059 -0.139 0.000 1.195 119 L HN 0.245 nan 8.230 nan 0.000 0.428 120 Y N 3.190 123.237 120.300 -0.423 0.000 2.338 120 Y HA 0.500 5.050 4.550 0.000 0.000 0.333 120 Y C -0.342 175.501 175.900 -0.094 0.000 0.968 120 Y CA -0.604 57.219 58.100 -0.463 0.000 1.123 120 Y CB 1.646 39.284 38.460 -1.371 0.000 1.165 120 Y HN 0.566 nan 8.280 nan 0.000 0.452 121 E N 2.207 122.586 120.200 0.299 0.000 2.158 121 E HA 0.154 4.504 4.350 0.001 0.000 0.271 121 E C -0.876 175.939 176.600 0.357 0.000 0.911 121 E CA -1.068 55.534 56.400 0.337 0.000 0.767 121 E CB 1.238 31.040 29.700 0.170 0.000 1.120 121 E HN 0.410 nan 8.360 nan 0.000 0.405 122 N N 2.957 121.829 118.700 0.287 0.000 2.434 122 N HA -0.064 4.676 4.740 0.001 0.000 0.268 122 N C 0.419 175.920 175.510 -0.016 0.000 1.256 122 N CA 0.493 53.448 53.050 -0.158 0.000 0.914 122 N CB 0.620 39.182 38.487 0.125 0.000 1.088 122 N HN 0.454 nan 8.380 nan 0.000 0.478 123 K N 2.061 122.382 120.400 -0.131 0.000 2.360 123 K HA -0.120 4.201 4.320 0.001 0.000 0.201 123 K C 0.459 176.992 176.600 -0.111 0.000 1.046 123 K CA 0.917 57.166 56.287 -0.064 0.000 0.940 123 K CB 0.264 32.730 32.500 -0.056 0.000 0.748 123 K HN 0.549 nan 8.250 nan 0.000 0.465 124 D N -0.277 119.989 120.400 -0.223 0.000 2.310 124 D HA -0.124 4.516 4.640 0.001 0.000 0.212 124 D C 0.599 176.535 176.300 -0.606 0.000 0.965 124 D CA 1.201 54.935 54.000 -0.444 0.000 0.879 124 D CB 0.119 40.529 40.800 -0.650 0.000 0.921 124 D HN 0.355 nan 8.370 nan 0.000 0.510 125 Y N -0.286 120.024 120.300 0.015 0.000 2.636 125 Y HA 0.352 4.903 4.550 0.001 0.000 0.260 125 Y C 0.555 176.478 175.900 0.039 0.000 1.177 125 Y CA -0.336 57.788 58.100 0.040 0.000 1.209 125 Y CB 0.632 39.133 38.460 0.069 0.000 1.166 125 Y HN -0.228 nan 8.280 nan 0.000 0.531 126 I N 1.478 122.101 120.570 0.088 0.000 2.330 126 I HA 0.326 4.496 4.170 0.001 0.000 0.289 126 I C 0.161 176.298 176.117 0.034 0.000 1.001 126 I CA -0.599 60.743 61.300 0.071 0.000 1.193 126 I CB 1.383 39.417 38.000 0.057 0.000 1.345 126 I HN 0.137 nan 8.210 nan 0.000 0.461 127 R N 0.000 120.524 120.500 0.040 0.000 2.786 127 R HA 0.000 4.340 4.340 0.001 0.000 0.208 127 R CA 0.000 56.114 56.100 0.024 0.000 0.921 127 R CB 0.000 30.318 30.300 0.030 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535