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 2x3g_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDLKKVLNFH FSYIYTYFIT ITTNYKYGDT EKIFRKFRSY IYNHDKNSHV DATA SEQUENCE FSIKETXXXS NGLHYHILVF TNKKLDYSRV HKHXPSHSDI RIELVPKSIS DATA SEQUENCE DIKNVYKYXL KTKKDIKXS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.943 3.960 -0.029 0.000 0.244 1 G C 0.000 174.810 174.900 -0.150 0.000 0.946 1 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 2 D N 0.517 120.857 120.400 -0.100 0.000 2.117 2 D HA -0.037 4.586 4.640 -0.029 0.000 0.197 2 D C 2.494 178.548 176.300 -0.411 0.000 0.987 2 D CA 1.090 54.979 54.000 -0.185 0.000 0.829 2 D CB 0.086 40.905 40.800 0.031 0.000 0.961 2 D HN 0.154 nan 8.370 nan 0.000 0.460 3 L N 1.568 122.496 121.223 -0.492 0.000 2.056 3 L HA -0.178 4.144 4.340 -0.029 0.000 0.207 3 L C 2.065 178.633 176.870 -0.504 0.000 1.078 3 L CA 1.850 56.197 54.840 -0.822 0.000 0.749 3 L CB -0.518 40.996 42.059 -0.909 0.000 0.901 3 L HN -0.062 nan 8.230 nan 0.000 0.433 4 K N -0.672 119.512 120.400 -0.361 0.000 2.097 4 K HA -0.176 4.126 4.320 -0.029 0.000 0.206 4 K C 1.977 178.340 176.600 -0.395 0.000 1.049 4 K CA 1.708 57.818 56.287 -0.295 0.000 0.933 4 K CB -0.545 31.827 32.500 -0.214 0.000 0.717 4 K HN 0.230 nan 8.250 nan 0.000 0.442 5 K N 0.786 120.885 120.400 -0.502 0.000 2.025 5 K HA -0.049 4.253 4.320 -0.029 0.000 0.207 5 K C 2.121 178.116 176.600 -1.007 0.000 1.049 5 K CA 1.396 57.180 56.287 -0.837 0.000 0.933 5 K CB -0.288 31.752 32.500 -0.767 0.000 0.714 5 K HN -0.005 nan 8.250 nan 0.000 0.438 6 V N 2.049 121.563 119.914 -0.666 0.000 2.332 6 V HA -0.265 3.837 4.120 -0.029 0.000 0.248 6 V C 2.239 178.150 176.094 -0.305 0.000 1.055 6 V CA 1.680 63.719 62.300 -0.436 0.000 1.038 6 V CB -0.405 31.253 31.823 -0.275 0.000 0.651 6 V HN 0.268 nan 8.190 nan 0.000 0.450 7 L N 0.113 121.182 121.223 -0.255 0.000 2.046 7 L HA -0.183 4.139 4.340 -0.029 0.000 0.208 7 L C 2.547 179.448 176.870 0.052 0.000 1.077 7 L CA 1.908 56.734 54.840 -0.023 0.000 0.747 7 L CB -0.849 41.213 42.059 0.004 0.000 0.896 7 L HN 0.435 nan 8.230 nan 0.000 0.432 8 N N 0.373 118.981 118.700 -0.154 0.000 2.069 8 N HA -0.227 4.495 4.740 -0.029 0.000 0.191 8 N C 1.961 177.493 175.510 0.037 0.000 1.031 8 N CA 1.775 54.762 53.050 -0.104 0.000 0.852 8 N CB -0.009 38.307 38.487 -0.285 0.000 1.018 8 N HN 0.136 nan 8.380 nan 0.000 0.423 9 F N 0.835 120.641 119.950 -0.240 0.000 2.146 9 F HA -0.048 4.464 4.527 -0.023 0.000 0.298 9 F C 2.542 178.297 175.800 -0.075 0.000 1.096 9 F CA 0.725 58.535 58.000 -0.315 0.000 1.275 9 F CB -1.549 36.681 39.000 -1.282 0.000 1.008 9 F HN 0.245 nan 8.300 nan 0.000 0.480 10 H N -0.584 118.462 119.070 -0.039 0.000 2.390 10 H HA -0.186 4.353 4.556 -0.029 0.000 0.298 10 H C 1.259 176.517 175.328 -0.117 0.000 1.106 10 H CA 1.708 57.784 56.048 0.047 0.000 1.297 10 H CB -0.494 29.115 29.762 -0.254 0.000 1.375 10 H HN 0.139 nan 8.280 nan 0.000 0.509 11 F N -0.660 119.341 119.950 0.085 0.000 2.641 11 F HA 0.195 4.704 4.527 -0.030 0.000 0.302 11 F C 1.680 177.477 175.800 -0.005 0.000 1.098 11 F CA 0.512 58.489 58.000 -0.039 0.000 1.318 11 F CB 0.382 39.364 39.000 -0.030 0.000 1.035 11 F HN 0.222 nan 8.300 nan 0.000 0.551 12 S N -2.790 113.029 115.700 0.198 0.000 2.604 12 S HA 0.248 4.701 4.470 -0.029 0.000 0.235 12 S C -0.168 174.360 174.600 -0.120 0.000 1.043 12 S CA -0.177 58.056 58.200 0.056 0.000 0.997 12 S CB -0.265 62.975 63.200 0.067 0.000 0.956 12 S HN 0.125 nan 8.310 nan 0.000 0.535 13 Y N 0.928 121.273 120.300 0.075 0.000 2.387 13 Y HA 0.557 5.088 4.550 -0.031 0.000 0.336 13 Y C 1.265 177.142 175.900 -0.038 0.000 1.067 13 Y CA -1.111 57.030 58.100 0.068 0.000 1.114 13 Y CB 0.955 39.539 38.460 0.207 0.000 1.208 13 Y HN -0.068 nan 8.280 nan 0.000 0.458 14 I N 1.138 121.684 120.570 -0.042 0.000 2.226 14 I HA -0.241 3.911 4.170 -0.029 0.000 0.245 14 I C -0.441 175.374 176.117 -0.503 0.000 1.100 14 I CA 1.268 62.332 61.300 -0.393 0.000 1.374 14 I CB -0.056 37.530 38.000 -0.690 0.000 1.057 14 I HN 0.458 nan 8.210 nan 0.000 0.413 15 Y N -0.102 120.257 120.300 0.097 0.000 2.341 15 Y HA 0.389 4.918 4.550 -0.035 0.000 0.338 15 Y C -0.072 175.793 175.900 -0.058 0.000 0.965 15 Y CA -1.052 56.995 58.100 -0.087 0.000 1.108 15 Y CB 1.471 39.843 38.460 -0.146 0.000 1.180 15 Y HN -0.271 nan 8.280 nan 0.000 0.458 16 T N 3.988 118.533 114.554 -0.016 0.000 2.842 16 T HA 0.380 4.712 4.350 -0.029 0.000 0.308 16 T C -1.181 173.430 174.700 -0.148 0.000 1.041 16 T CA -0.685 61.399 62.100 -0.027 0.000 0.964 16 T CB -0.259 68.745 68.868 0.226 0.000 0.972 16 T HN 0.280 nan 8.240 nan 0.000 0.460 17 Y N 2.341 122.664 120.300 0.039 0.000 2.328 17 Y HA 0.548 5.079 4.550 -0.032 0.000 0.337 17 Y C -0.216 175.733 175.900 0.082 0.000 1.008 17 Y CA -1.525 56.623 58.100 0.080 0.000 1.129 17 Y CB 0.848 39.358 38.460 0.083 0.000 1.185 17 Y HN 0.589 nan 8.280 nan 0.000 0.476 18 F N 5.734 125.739 119.950 0.091 0.000 2.332 18 F HA 0.596 5.105 4.527 -0.030 0.000 0.368 18 F C -1.032 174.792 175.800 0.039 0.000 1.110 18 F CA -1.937 56.086 58.000 0.038 0.000 1.087 18 F CB 0.012 39.021 39.000 0.015 0.000 1.235 18 F HN 0.313 nan 8.300 nan 0.000 0.470 19 I N 5.682 126.117 120.570 -0.224 0.000 2.378 19 I HA 0.344 4.497 4.170 -0.029 0.000 0.291 19 I C -0.312 175.542 176.117 -0.437 0.000 0.992 19 I CA -0.504 60.590 61.300 -0.343 0.000 1.154 19 I CB 1.900 39.777 38.000 -0.204 0.000 1.315 19 I HN 0.433 nan 8.210 nan 0.000 0.448 20 T N 6.957 121.226 114.554 -0.476 0.000 2.797 20 T HA 0.681 5.013 4.350 -0.029 0.000 0.279 20 T C -0.362 174.102 174.700 -0.394 0.000 0.991 20 T CA -0.347 61.524 62.100 -0.383 0.000 0.979 20 T CB 1.365 70.066 68.868 -0.278 0.000 0.943 20 T HN 0.210 nan 8.240 nan 0.000 0.444 21 I N 2.556 122.853 120.570 -0.455 0.000 2.466 21 I HA 0.448 4.601 4.170 -0.029 0.000 0.289 21 I C 0.113 175.864 176.117 -0.611 0.000 1.026 21 I CA -0.365 60.677 61.300 -0.430 0.000 1.078 21 I CB 2.277 40.116 38.000 -0.268 0.000 1.249 21 I HN 0.523 nan 8.210 nan 0.000 0.429 22 T N 3.458 117.713 114.554 -0.499 0.000 2.863 22 T HA 0.744 5.077 4.350 -0.029 0.000 0.285 22 T C -0.155 174.300 174.700 -0.407 0.000 1.009 22 T CA -0.759 61.061 62.100 -0.466 0.000 0.989 22 T CB 1.789 70.486 68.868 -0.285 0.000 1.004 22 T HN 0.718 nan 8.240 nan 0.000 0.455 23 T N -0.781 113.484 114.554 -0.482 0.000 2.916 23 T HA 0.494 4.827 4.350 -0.029 0.000 0.292 23 T C 0.309 174.756 174.700 -0.421 0.000 1.064 23 T CA -1.018 60.757 62.100 -0.543 0.000 1.011 23 T CB 1.245 69.501 68.868 -1.021 0.000 1.152 23 T HN 0.458 nan 8.240 nan 0.000 0.510 24 N N -0.229 118.277 118.700 -0.323 0.000 2.320 24 N HA 0.176 4.899 4.740 -0.029 0.000 0.237 24 N C -0.548 174.911 175.510 -0.085 0.000 1.129 24 N CA -0.700 52.260 53.050 -0.150 0.000 0.854 24 N CB -0.724 37.742 38.487 -0.035 0.000 1.083 24 N HN 0.871 nan 8.380 nan 0.000 0.504 25 Y N -3.313 116.839 120.300 -0.247 0.000 2.571 25 Y HA 0.569 5.101 4.550 -0.029 0.000 0.341 25 Y C 0.309 175.967 175.900 -0.404 0.000 1.076 25 Y CA -1.181 56.704 58.100 -0.358 0.000 1.029 25 Y CB 1.342 39.408 38.460 -0.657 0.000 1.308 25 Y HN -0.283 nan 8.280 nan 0.000 0.461 26 K N 0.971 121.291 120.400 -0.132 0.000 2.360 26 K HA 0.114 4.417 4.320 -0.029 0.000 0.196 26 K C -0.585 176.017 176.600 0.003 0.000 1.049 26 K CA -0.152 56.076 56.287 -0.099 0.000 1.049 26 K CB 0.216 32.698 32.500 -0.030 0.000 0.881 26 K HN 0.718 nan 8.250 nan 0.000 0.542 27 Y N 0.371 120.786 120.300 0.192 0.000 2.457 27 Y HA 0.421 4.953 4.550 -0.029 0.000 0.341 27 Y C 0.556 176.564 175.900 0.180 0.000 1.240 27 Y CA -0.186 57.992 58.100 0.131 0.000 1.437 27 Y CB 0.439 38.934 38.460 0.057 0.000 1.328 27 Y HN 0.125 nan 8.280 nan 0.000 0.588 28 G N 1.504 110.476 108.800 0.288 0.000 2.423 28 G HA2 0.075 4.018 3.960 -0.029 0.000 0.684 28 G HA3 0.075 4.018 3.960 -0.029 0.000 0.684 28 G C -2.151 172.805 174.900 0.093 0.000 1.309 28 G CA -0.579 44.637 45.100 0.193 0.000 0.950 28 G HN 0.948 nan 8.290 nan 0.000 0.587 29 D N -0.271 120.163 120.400 0.057 0.000 2.446 29 D HA 0.564 5.187 4.640 -0.029 0.000 0.251 29 D C 1.546 177.800 176.300 -0.077 0.000 1.137 29 D CA 0.144 54.144 54.000 0.000 0.000 0.890 29 D CB 0.902 41.713 40.800 0.017 0.000 1.071 29 D HN 0.276 nan 8.370 nan 0.000 0.528 30 T N 2.183 116.637 114.554 -0.167 0.000 2.881 30 T HA -0.112 4.220 4.350 -0.029 0.000 0.270 30 T C 1.538 175.928 174.700 -0.517 0.000 1.068 30 T CA 1.002 62.823 62.100 -0.465 0.000 1.131 30 T CB 0.263 68.796 68.868 -0.558 0.000 0.871 30 T HN 0.467 nan 8.240 nan 0.000 0.479 31 E N 1.011 121.067 120.200 -0.240 0.000 2.028 31 E HA -0.125 4.208 4.350 -0.029 0.000 0.191 31 E C 2.289 178.869 176.600 -0.034 0.000 0.988 31 E CA 0.967 57.299 56.400 -0.113 0.000 0.799 31 E CB -0.102 29.570 29.700 -0.047 0.000 0.755 31 E HN 0.370 nan 8.360 nan 0.000 0.447 32 K N 0.825 121.213 120.400 -0.020 0.000 2.057 32 K HA -0.152 4.150 4.320 -0.029 0.000 0.207 32 K C 2.129 178.771 176.600 0.071 0.000 1.049 32 K CA 0.959 57.266 56.287 0.034 0.000 0.931 32 K CB -0.073 32.449 32.500 0.036 0.000 0.714 32 K HN 0.018 nan 8.250 nan 0.000 0.440 33 I N 0.300 120.888 120.570 0.031 0.000 2.099 33 I HA -0.299 3.854 4.170 -0.029 0.000 0.239 33 I C 2.020 178.281 176.117 0.240 0.000 1.066 33 I CA 1.181 62.538 61.300 0.096 0.000 1.324 33 I CB -0.324 37.672 38.000 -0.006 0.000 1.037 33 I HN 0.102 nan 8.210 nan 0.000 0.401 34 F N 0.950 120.858 119.950 -0.069 0.000 2.134 34 F HA -0.173 4.337 4.527 -0.028 0.000 0.299 34 F C 2.718 178.568 175.800 0.084 0.000 1.097 34 F CA 1.402 59.377 58.000 -0.042 0.000 1.264 34 F CB -1.148 37.770 39.000 -0.138 0.000 1.001 34 F HN 0.043 nan 8.300 nan 0.000 0.479 35 R N 0.800 121.449 120.500 0.248 0.000 2.080 35 R HA -0.179 4.144 4.340 -0.029 0.000 0.236 35 R C 2.186 178.580 176.300 0.157 0.000 1.137 35 R CA 1.818 58.015 56.100 0.162 0.000 0.943 35 R CB -0.218 30.144 30.300 0.104 0.000 0.846 35 R HN 0.160 nan 8.270 nan 0.000 0.431 36 K N -0.520 119.986 120.400 0.177 0.000 2.097 36 K HA -0.161 4.142 4.320 -0.029 0.000 0.205 36 K C 1.956 178.672 176.600 0.193 0.000 1.050 36 K CA 1.410 57.803 56.287 0.175 0.000 0.938 36 K CB -0.249 32.369 32.500 0.197 0.000 0.718 36 K HN 0.169 nan 8.250 nan 0.000 0.442 37 F N 2.092 122.119 119.950 0.129 0.000 2.102 37 F HA -0.175 4.337 4.527 -0.024 0.000 0.298 37 F C 2.258 178.113 175.800 0.091 0.000 1.105 37 F CA 1.433 59.512 58.000 0.132 0.000 1.239 37 F CB 0.031 39.107 39.000 0.126 0.000 0.991 37 F HN -0.136 nan 8.300 nan 0.000 0.474 38 R N -0.380 120.214 120.500 0.158 0.000 2.096 38 R HA -0.131 4.192 4.340 -0.029 0.000 0.235 38 R C 2.403 178.685 176.300 -0.031 0.000 1.127 38 R CA 1.527 57.651 56.100 0.040 0.000 0.968 38 R CB -0.560 29.800 30.300 0.101 0.000 0.861 38 R HN 0.257 nan 8.270 nan 0.000 0.440 39 S N 0.143 115.846 115.700 0.005 0.000 2.368 39 S HA -0.187 4.265 4.470 -0.029 0.000 0.224 39 S C 1.578 176.179 174.600 0.001 0.000 1.029 39 S CA 1.253 59.467 58.200 0.023 0.000 0.988 39 S CB -0.371 62.851 63.200 0.037 0.000 0.838 39 S HN 0.473 nan 8.310 nan 0.000 0.462 40 Y N 2.236 122.385 120.300 -0.252 0.000 2.128 40 Y HA -0.188 4.346 4.550 -0.026 0.000 0.284 40 Y C 1.939 177.656 175.900 -0.305 0.000 1.154 40 Y CA 1.485 59.340 58.100 -0.409 0.000 1.149 40 Y CB -0.297 37.563 38.460 -1.001 0.000 0.976 40 Y HN 0.112 nan 8.280 nan 0.000 0.505 41 I N 0.028 120.067 120.570 -0.884 0.000 2.252 41 I HA -0.284 3.869 4.170 -0.029 0.000 0.245 41 I C 2.306 178.253 176.117 -0.284 0.000 1.102 41 I CA 1.547 62.391 61.300 -0.760 0.000 1.385 41 I CB -1.609 36.035 38.000 -0.593 0.000 1.064 41 I HN 0.401 nan 8.210 nan 0.000 0.414 42 Y N 2.755 122.901 120.300 -0.257 0.000 2.165 42 Y HA -0.290 4.252 4.550 -0.015 0.000 0.286 42 Y C 2.383 178.206 175.900 -0.128 0.000 1.155 42 Y CA 1.942 59.950 58.100 -0.154 0.000 1.164 42 Y CB -0.287 38.110 38.460 -0.105 0.000 0.978 42 Y HN 0.228 nan 8.280 nan 0.000 0.513 43 N N -0.926 117.742 118.700 -0.053 0.000 2.244 43 N HA -0.181 4.541 4.740 -0.029 0.000 0.183 43 N C 1.700 177.123 175.510 -0.144 0.000 1.016 43 N CA 1.567 54.566 53.050 -0.085 0.000 0.866 43 N CB -0.679 37.825 38.487 0.029 0.000 0.980 43 N HN 0.627 nan 8.380 nan 0.000 0.430 44 H N -0.349 118.544 119.070 -0.294 0.000 2.357 44 H HA -0.015 4.532 4.556 -0.015 0.000 0.301 44 H C -0.537 174.659 175.328 -0.220 0.000 1.082 44 H CA 1.469 57.352 56.048 -0.274 0.000 1.342 44 H CB 0.216 29.706 29.762 -0.453 0.000 1.389 44 H HN 0.001 nan 8.280 nan 0.000 0.511 45 D N -0.972 119.219 120.400 -0.347 0.000 2.452 45 D HA 0.101 4.723 4.640 -0.029 0.000 0.226 45 D C -0.130 175.947 176.300 -0.372 0.000 1.366 45 D CA -0.509 53.286 54.000 -0.342 0.000 0.986 45 D CB 0.945 41.605 40.800 -0.234 0.000 1.420 45 D HN 0.201 nan 8.370 nan 0.000 0.583 46 K N 1.700 121.819 120.400 -0.469 0.000 2.362 46 K HA 0.009 4.312 4.320 -0.029 0.000 0.200 46 K C 0.726 177.120 176.600 -0.344 0.000 1.046 46 K CA 0.401 56.258 56.287 -0.717 0.000 0.952 46 K CB 0.257 32.388 32.500 -0.615 0.000 0.753 46 K HN 0.328 nan 8.250 nan 0.000 0.466 47 N N 1.165 119.746 118.700 -0.198 0.000 2.398 47 N HA -0.043 4.680 4.740 -0.029 0.000 0.188 47 N C 0.327 175.717 175.510 -0.200 0.000 1.122 47 N CA 0.171 53.161 53.050 -0.101 0.000 0.866 47 N CB 0.239 38.744 38.487 0.030 0.000 0.970 47 N HN 0.135 nan 8.380 nan 0.000 0.462 48 S N 0.441 115.998 115.700 -0.238 0.000 2.584 48 S HA 0.155 4.607 4.470 -0.029 0.000 0.270 48 S C -0.075 174.154 174.600 -0.618 0.000 1.346 48 S CA -0.161 57.849 58.200 -0.316 0.000 1.018 48 S CB 0.951 64.082 63.200 -0.115 0.000 0.899 48 S HN 0.190 nan 8.310 nan 0.000 0.542 49 H N -0.642 118.268 119.070 -0.266 0.000 2.690 49 H HA 0.670 5.211 4.556 -0.025 0.000 0.368 49 H C -1.173 174.255 175.328 0.167 0.000 1.150 49 H CA -0.718 55.250 56.048 -0.133 0.000 1.174 49 H CB 1.930 31.354 29.762 -0.563 0.000 1.684 49 H HN 0.495 nan 8.280 nan 0.000 0.538 50 V N 3.436 123.564 119.914 0.358 0.000 2.623 50 V HA 0.178 4.281 4.120 -0.029 0.000 0.304 50 V C -0.969 175.365 176.094 0.400 0.000 1.054 50 V CA -0.780 61.710 62.300 0.316 0.000 0.882 50 V CB 2.091 34.035 31.823 0.201 0.000 1.002 50 V HN 0.514 nan 8.190 nan 0.000 0.424 51 F N 4.613 124.697 119.950 0.224 0.000 2.444 51 F HA 0.807 5.316 4.527 -0.030 0.000 0.342 51 F C 0.223 176.051 175.800 0.046 0.000 1.121 51 F CA -0.471 57.644 58.000 0.192 0.000 0.997 51 F CB 1.905 41.097 39.000 0.319 0.000 1.130 51 F HN 0.540 nan 8.300 nan 0.000 0.454 52 S N 6.956 122.345 115.700 -0.518 0.000 2.549 52 S HA 0.851 5.303 4.470 -0.029 0.000 0.280 52 S C -1.620 172.659 174.600 -0.536 0.000 1.109 52 S CA -0.814 57.036 58.200 -0.583 0.000 0.905 52 S CB 1.964 64.666 63.200 -0.830 0.000 1.081 52 S HN 0.443 nan 8.310 nan 0.000 0.477 53 I N 1.867 122.255 120.570 -0.303 0.000 2.533 53 I HA 0.479 4.632 4.170 -0.029 0.000 0.290 53 I C -0.413 175.798 176.117 0.157 0.000 1.056 53 I CA -0.545 60.705 61.300 -0.085 0.000 1.057 53 I CB 2.021 39.983 38.000 -0.062 0.000 1.240 53 I HN 0.883 nan 8.210 nan 0.000 0.423 54 K N 6.126 126.655 120.400 0.215 0.000 2.240 54 K HA 0.407 4.709 4.320 -0.029 0.000 0.271 54 K C -0.523 176.159 176.600 0.137 0.000 1.018 54 K CA -0.353 56.089 56.287 0.258 0.000 0.874 54 K CB 1.236 33.825 32.500 0.148 0.000 1.098 54 K HN 0.567 nan 8.250 nan 0.000 0.458 55 E N 2.727 123.004 120.200 0.128 0.000 2.167 55 E HA 0.083 4.416 4.350 -0.029 0.000 0.284 55 E C -0.429 176.180 176.600 0.015 0.000 1.016 55 E CA -0.320 56.114 56.400 0.056 0.000 0.817 55 E CB 1.875 31.601 29.700 0.044 0.000 1.080 55 E HN 0.556 nan 8.360 nan 0.000 0.397 61 N N 1.782 120.450 118.700 -0.052 0.000 2.333 61 N HA 0.256 4.979 4.740 -0.029 0.000 0.178 61 N C 0.840 176.301 175.510 -0.081 0.000 1.018 61 N CA 1.350 54.372 53.050 -0.047 0.000 0.882 61 N CB -0.089 38.375 38.487 -0.038 0.000 0.984 61 N HN 0.547 nan 8.380 nan 0.000 0.434 62 G N -0.096 108.629 108.800 -0.125 0.000 2.975 62 G HA2 0.609 4.551 3.960 -0.029 0.000 0.291 62 G HA3 0.609 4.551 3.960 -0.029 0.000 0.291 62 G C -1.396 173.354 174.900 -0.251 0.000 1.334 62 G CA -0.797 44.169 45.100 -0.223 0.000 0.843 62 G HN 0.084 nan 8.290 nan 0.000 0.548 63 L N -0.314 120.670 121.223 -0.398 0.000 2.360 63 L HA 0.605 4.928 4.340 -0.029 0.000 0.271 63 L C -0.594 175.997 176.870 -0.465 0.000 1.057 63 L CA -0.828 53.730 54.840 -0.470 0.000 0.803 63 L CB 1.872 43.474 42.059 -0.762 0.000 1.207 63 L HN 0.621 nan 8.230 nan 0.000 0.445 64 H N 1.242 120.003 119.070 -0.516 0.000 3.108 64 H HA 0.463 5.002 4.556 -0.028 0.000 0.329 64 H C -1.648 173.483 175.328 -0.327 0.000 0.978 64 H CA -0.314 55.466 56.048 -0.447 0.000 1.413 64 H CB 0.888 30.481 29.762 -0.282 0.000 1.670 64 H HN 0.384 nan 8.280 nan 0.000 0.512 65 Y N 3.475 123.511 120.300 -0.439 0.000 2.429 65 Y HA 0.419 4.952 4.550 -0.028 0.000 0.342 65 Y C -0.020 175.557 175.900 -0.539 0.000 1.004 65 Y CA -1.200 56.732 58.100 -0.279 0.000 1.075 65 Y CB 1.758 40.184 38.460 -0.056 0.000 1.214 65 Y HN 0.549 nan 8.280 nan 0.000 0.455 66 H N 3.803 122.919 119.070 0.077 0.000 2.538 66 H HA 0.569 5.108 4.556 -0.029 0.000 0.353 66 H C -1.007 174.285 175.328 -0.061 0.000 1.109 66 H CA -0.745 55.328 56.048 0.041 0.000 1.192 66 H CB 2.452 32.351 29.762 0.227 0.000 1.555 66 H HN 0.581 nan 8.280 nan 0.000 0.518 67 I N 3.810 124.424 120.570 0.073 0.000 2.534 67 I HA 0.202 4.354 4.170 -0.029 0.000 0.288 67 I C -0.565 175.641 176.117 0.147 0.000 1.077 67 I CA -0.542 60.734 61.300 -0.041 0.000 1.051 67 I CB 2.579 40.423 38.000 -0.259 0.000 1.234 67 I HN 0.210 nan 8.210 nan 0.000 0.425 68 L N 6.412 127.732 121.223 0.162 0.000 2.282 68 L HA 0.566 4.888 4.340 -0.029 0.000 0.288 68 L C -0.664 176.153 176.870 -0.088 0.000 1.033 68 L CA -0.858 54.003 54.840 0.034 0.000 0.807 68 L CB 1.914 43.959 42.059 -0.024 0.000 1.209 68 L HN 0.279 nan 8.230 nan 0.000 0.423 69 V N 3.992 123.824 119.914 -0.137 0.000 2.409 69 V HA 0.390 4.492 4.120 -0.029 0.000 0.291 69 V C -0.511 175.462 176.094 -0.201 0.000 1.020 69 V CA -0.417 61.865 62.300 -0.030 0.000 0.848 69 V CB 1.398 33.320 31.823 0.165 0.000 0.990 69 V HN 0.370 nan 8.190 nan 0.000 0.430 70 F N 3.034 123.034 119.950 0.082 0.000 2.404 70 F HA 0.718 5.225 4.527 -0.032 0.000 0.354 70 F C 0.500 176.195 175.800 -0.175 0.000 1.122 70 F CA -0.254 57.703 58.000 -0.072 0.000 1.080 70 F CB 1.970 40.760 39.000 -0.351 0.000 1.131 70 F HN 0.456 nan 8.300 nan 0.000 0.471 71 T N 1.635 116.383 114.554 0.323 0.000 2.840 71 T HA 0.269 4.602 4.350 -0.029 0.000 0.317 71 T C -0.161 174.881 174.700 0.570 0.000 1.401 71 T CA -0.730 61.625 62.100 0.424 0.000 1.028 71 T CB 1.173 70.297 68.868 0.427 0.000 1.317 71 T HN 0.521 nan 8.240 nan 0.000 0.495 72 N N 1.687 120.654 118.700 0.445 0.000 2.230 72 N HA 0.188 4.910 4.740 -0.029 0.000 0.202 72 N C -0.291 175.453 175.510 0.389 0.000 1.119 72 N CA 0.079 53.319 53.050 0.317 0.000 0.851 72 N CB 0.570 39.130 38.487 0.123 0.000 0.990 72 N HN 0.483 nan 8.380 nan 0.000 0.497 73 K N 1.020 121.663 120.400 0.404 0.000 2.397 73 K HA 0.252 4.554 4.320 -0.029 0.000 0.253 73 K C -0.604 176.153 176.600 0.262 0.000 0.932 73 K CA -0.576 55.852 56.287 0.235 0.000 0.795 73 K CB 1.807 34.209 32.500 -0.163 0.000 1.159 73 K HN -0.250 nan 8.250 nan 0.000 0.424 74 K N 3.292 123.655 120.400 -0.062 0.000 2.489 74 K HA 0.049 4.351 4.320 -0.029 0.000 0.278 74 K C -0.115 176.474 176.600 -0.018 0.000 1.000 74 K CA 0.086 56.207 56.287 -0.277 0.000 1.012 74 K CB 0.409 32.712 32.500 -0.329 0.000 0.903 74 K HN 0.492 nan 8.250 nan 0.000 0.485 75 L N 2.606 123.711 121.223 -0.197 0.000 2.380 75 L HA 0.022 4.345 4.340 -0.029 0.000 0.273 75 L C 0.445 177.138 176.870 -0.295 0.000 1.138 75 L CA -0.322 54.286 54.840 -0.386 0.000 0.832 75 L CB 0.659 42.339 42.059 -0.633 0.000 1.124 75 L HN 0.645 nan 8.230 nan 0.000 0.454 76 D N 2.592 122.907 120.400 -0.141 0.000 2.374 76 D HA -0.018 4.605 4.640 -0.029 0.000 0.240 76 D C 0.735 177.066 176.300 0.053 0.000 1.229 76 D CA -0.083 53.868 54.000 -0.082 0.000 0.895 76 D CB 0.552 41.357 40.800 0.008 0.000 1.046 76 D HN 0.232 nan 8.370 nan 0.000 0.498 77 Y N 1.891 122.158 120.300 -0.057 0.000 2.256 77 Y HA -0.236 4.297 4.550 -0.028 0.000 0.288 77 Y C 2.659 178.580 175.900 0.035 0.000 1.155 77 Y CA 1.212 59.302 58.100 -0.016 0.000 1.203 77 Y CB -1.170 37.278 38.460 -0.019 0.000 0.980 77 Y HN 0.487 nan 8.280 nan 0.000 0.530 78 S N -0.027 115.742 115.700 0.115 0.000 2.399 78 S HA -0.160 4.293 4.470 -0.029 0.000 0.231 78 S C 1.966 176.588 174.600 0.036 0.000 1.022 78 S CA 0.774 58.980 58.200 0.009 0.000 0.983 78 S CB -0.163 63.013 63.200 -0.039 0.000 0.803 78 S HN 0.269 nan 8.310 nan 0.000 0.480 79 R N 0.924 121.448 120.500 0.040 0.000 2.153 79 R HA 0.211 4.534 4.340 -0.029 0.000 0.218 79 R C 2.335 178.599 176.300 -0.060 0.000 1.072 79 R CA 0.853 56.914 56.100 -0.065 0.000 0.990 79 R CB -1.481 28.773 30.300 -0.077 0.000 0.889 79 R HN 0.450 nan 8.270 nan 0.000 0.452 80 V N 0.977 120.974 119.914 0.139 0.000 2.287 80 V HA -0.268 3.834 4.120 -0.029 0.000 0.248 80 V C 2.259 178.463 176.094 0.182 0.000 1.053 80 V CA 1.753 64.221 62.300 0.279 0.000 1.027 80 V CB -0.654 31.329 31.823 0.266 0.000 0.646 80 V HN 0.406 nan 8.190 nan 0.000 0.447 81 H N -0.095 118.984 119.070 0.015 0.000 2.389 81 H HA -0.166 4.372 4.556 -0.030 0.000 0.299 81 H C 2.423 177.711 175.328 -0.068 0.000 1.081 81 H CA 1.780 57.811 56.048 -0.029 0.000 1.345 81 H CB 0.118 29.851 29.762 -0.049 0.000 1.393 81 H HN 0.393 nan 8.280 nan 0.000 0.520 82 K N 0.655 121.046 120.400 -0.015 0.000 2.147 82 K HA -0.107 4.196 4.320 -0.029 0.000 0.205 82 K C 0.199 176.606 176.600 -0.321 0.000 1.049 82 K CA 0.945 57.105 56.287 -0.212 0.000 0.936 82 K CB 0.162 32.456 32.500 -0.342 0.000 0.722 82 K HN 0.338 nan 8.250 nan 0.000 0.446 86 S N 0.766 116.571 115.700 0.175 0.000 2.552 86 S HA 0.132 4.585 4.470 -0.029 0.000 0.289 86 S C 0.365 175.126 174.600 0.269 0.000 1.304 86 S CA 0.936 59.218 58.200 0.136 0.000 1.063 86 S CB -0.334 62.985 63.200 0.198 0.000 0.848 86 S HN 0.647 nan 8.310 nan 0.000 0.499 87 H N 0.943 120.067 119.070 0.089 0.000 2.899 87 H HA -0.131 4.408 4.556 -0.028 0.000 0.282 87 H C 0.321 175.661 175.328 0.021 0.000 1.198 87 H CA 0.805 56.899 56.048 0.076 0.000 1.140 87 H CB -2.299 27.529 29.762 0.110 0.000 1.317 87 H HN 0.386 nan 8.280 nan 0.000 0.375 88 S N 1.068 116.783 115.700 0.025 0.000 2.572 88 S HA 0.088 4.541 4.470 -0.029 0.000 0.279 88 S C 0.534 175.072 174.600 -0.102 0.000 1.341 88 S CA -0.526 57.607 58.200 -0.111 0.000 1.043 88 S CB 0.653 63.743 63.200 -0.185 0.000 0.887 88 S HN 0.222 nan 8.310 nan 0.000 0.516 89 D N 2.220 122.536 120.400 -0.141 0.000 2.316 89 D HA 0.379 5.001 4.640 -0.029 0.000 0.245 89 D C -0.301 175.880 176.300 -0.198 0.000 1.171 89 D CA 0.142 54.068 54.000 -0.123 0.000 0.856 89 D CB 0.462 41.200 40.800 -0.103 0.000 1.090 89 D HN 0.301 nan 8.370 nan 0.000 0.476 90 I N 1.937 122.393 120.570 -0.191 0.000 2.465 90 I HA 0.369 4.522 4.170 -0.029 0.000 0.291 90 I C 0.180 176.188 176.117 -0.181 0.000 1.014 90 I CA -0.835 60.297 61.300 -0.280 0.000 1.093 90 I CB 2.294 39.958 38.000 -0.561 0.000 1.267 90 I HN -0.019 nan 8.210 nan 0.000 0.431 91 R N 6.850 127.218 120.500 -0.219 0.000 2.599 91 R HA 0.759 5.081 4.340 -0.029 0.000 0.295 91 R C -1.736 174.410 176.300 -0.256 0.000 0.963 91 R CA -0.556 55.429 56.100 -0.191 0.000 0.883 91 R CB 1.732 31.930 30.300 -0.169 0.000 1.171 91 R HN 0.620 nan 8.270 nan 0.000 0.450 92 I N 3.287 123.713 120.570 -0.240 0.000 2.498 92 I HA 0.346 4.498 4.170 -0.029 0.000 0.290 92 I C -0.700 175.336 176.117 -0.135 0.000 1.032 92 I CA -0.715 60.423 61.300 -0.270 0.000 1.073 92 I CB 2.276 39.945 38.000 -0.552 0.000 1.251 92 I HN 0.583 nan 8.210 nan 0.000 0.426 93 E N 6.209 126.410 120.200 0.001 0.000 2.293 93 E HA 0.530 4.863 4.350 -0.029 0.000 0.270 93 E C -1.233 175.485 176.600 0.197 0.000 0.879 93 E CA -0.905 55.559 56.400 0.108 0.000 0.756 93 E CB 3.192 32.974 29.700 0.137 0.000 1.208 93 E HN 0.424 nan 8.360 nan 0.000 0.428 94 L N 2.596 123.922 121.223 0.173 0.000 2.281 94 L HA 0.260 4.583 4.340 -0.029 0.000 0.285 94 L C -0.578 176.352 176.870 0.099 0.000 1.074 94 L CA -0.837 54.056 54.840 0.088 0.000 0.817 94 L CB 1.111 43.220 42.059 0.083 0.000 1.168 94 L HN 0.335 nan 8.230 nan 0.000 0.434 95 V N 6.513 126.483 119.914 0.094 0.000 2.455 95 V HA 0.176 4.279 4.120 -0.029 0.000 0.273 95 V C -1.881 174.312 176.094 0.166 0.000 1.045 95 V CA -1.466 60.898 62.300 0.106 0.000 0.976 95 V CB 0.804 32.640 31.823 0.021 0.000 0.993 95 V HN 0.650 nan 8.190 nan 0.000 0.475 96 P HA 0.116 nan 4.420 nan 0.000 0.270 96 P C -0.251 177.155 177.300 0.177 0.000 1.223 96 P CA -0.437 62.736 63.100 0.122 0.000 0.785 96 P CB 0.421 32.180 31.700 0.099 0.000 0.923 97 K N 1.091 121.531 120.400 0.065 0.000 2.449 97 K HA 0.169 4.472 4.320 -0.029 0.000 0.237 97 K C 0.268 177.059 176.600 0.318 0.000 1.265 97 K CA 0.332 56.619 56.287 -0.000 0.000 1.193 97 K CB -1.157 31.348 32.500 0.009 0.000 1.515 97 K HN 0.452 nan 8.250 nan 0.000 0.259 98 S N -0.483 115.427 115.700 0.351 0.000 2.536 98 S HA 0.446 4.898 4.470 -0.029 0.000 0.287 98 S C 1.118 175.978 174.600 0.433 0.000 1.101 98 S CA -0.879 57.539 58.200 0.365 0.000 0.950 98 S CB 1.279 64.594 63.200 0.192 0.000 1.056 98 S HN 0.246 nan 8.310 nan 0.000 0.481 99 I N 2.367 123.196 120.570 0.431 0.000 2.226 99 I HA -0.118 4.034 4.170 -0.029 0.000 0.245 99 I C 2.856 179.071 176.117 0.163 0.000 1.100 99 I CA 1.479 62.985 61.300 0.343 0.000 1.374 99 I CB -0.480 37.639 38.000 0.199 0.000 1.057 99 I HN 0.839 nan 8.210 nan 0.000 0.413 100 S N 0.603 116.373 115.700 0.117 0.000 2.370 100 S HA -0.233 4.220 4.470 -0.029 0.000 0.226 100 S C 1.732 176.357 174.600 0.041 0.000 1.033 100 S CA 1.940 60.179 58.200 0.065 0.000 1.011 100 S CB -0.285 62.947 63.200 0.054 0.000 0.852 100 S HN 0.367 nan 8.310 nan 0.000 0.457 101 D N 0.700 121.130 120.400 0.050 0.000 2.097 101 D HA -0.028 4.595 4.640 -0.029 0.000 0.197 101 D C 1.859 178.113 176.300 -0.076 0.000 0.984 101 D CA 0.917 54.918 54.000 0.002 0.000 0.826 101 D CB -0.481 40.340 40.800 0.035 0.000 0.973 101 D HN 0.433 nan 8.370 nan 0.000 0.460 102 I N 1.214 121.709 120.570 -0.124 0.000 2.315 102 I HA -0.192 3.961 4.170 -0.029 0.000 0.248 102 I C 1.874 177.922 176.117 -0.115 0.000 1.117 102 I CA 1.375 62.505 61.300 -0.283 0.000 1.404 102 I CB -0.012 37.607 38.000 -0.635 0.000 1.071 102 I HN -0.147 nan 8.210 nan 0.000 0.419 103 K N 0.143 120.521 120.400 -0.037 0.000 2.097 103 K HA -0.142 4.161 4.320 -0.029 0.000 0.206 103 K C 1.862 178.491 176.600 0.048 0.000 1.049 103 K CA 1.386 57.683 56.287 0.017 0.000 0.933 103 K CB -0.310 32.201 32.500 0.018 0.000 0.717 103 K HN 0.353 nan 8.250 nan 0.000 0.442 104 N N 0.645 119.346 118.700 0.002 0.000 2.188 104 N HA -0.110 4.613 4.740 -0.029 0.000 0.184 104 N C 1.845 177.326 175.510 -0.049 0.000 1.018 104 N CA 0.800 53.846 53.050 -0.006 0.000 0.858 104 N CB -0.200 38.273 38.487 -0.024 0.000 0.989 104 N HN -0.051 nan 8.380 nan 0.000 0.426 105 V N 0.657 120.484 119.914 -0.145 0.000 2.270 105 V HA -0.236 3.867 4.120 -0.029 0.000 0.245 105 V C 2.035 178.013 176.094 -0.193 0.000 1.043 105 V CA 1.369 63.459 62.300 -0.350 0.000 1.014 105 V CB -0.716 30.760 31.823 -0.579 0.000 0.645 105 V HN 0.246 nan 8.190 nan 0.000 0.447 106 Y N 1.356 121.562 120.300 -0.157 0.000 2.114 106 Y HA -0.346 4.186 4.550 -0.030 0.000 0.282 106 Y C 2.653 178.557 175.900 0.006 0.000 1.165 106 Y CA 2.527 60.609 58.100 -0.031 0.000 1.148 106 Y CB -0.229 38.213 38.460 -0.030 0.000 0.972 106 Y HN 0.186 nan 8.280 nan 0.000 0.504 107 K N -0.832 119.634 120.400 0.110 0.000 2.063 107 K HA -0.232 4.071 4.320 -0.029 0.000 0.208 107 K C 0.911 177.497 176.600 -0.023 0.000 1.048 107 K CA 1.032 57.348 56.287 0.048 0.000 0.928 107 K CB -0.582 31.977 32.500 0.099 0.000 0.713 107 K HN 0.340 nan 8.250 nan 0.000 0.442 111 K N -0.049 120.248 120.400 -0.172 0.000 2.147 111 K HA -0.106 4.197 4.320 -0.029 0.000 0.205 111 K C 1.401 177.943 176.600 -0.098 0.000 1.049 111 K CA 1.963 58.172 56.287 -0.130 0.000 0.936 111 K CB -0.328 32.068 32.500 -0.173 0.000 0.722 111 K HN 0.323 nan 8.250 nan 0.000 0.446 112 T N -1.758 112.737 114.554 -0.099 0.000 3.129 112 T HA 0.200 4.533 4.350 -0.029 0.000 0.251 112 T C 1.110 175.785 174.700 -0.042 0.000 1.117 112 T CA -0.240 61.820 62.100 -0.067 0.000 1.034 112 T CB 0.238 69.067 68.868 -0.065 0.000 0.968 112 T HN 0.053 nan 8.240 nan 0.000 0.526 113 K N 0.628 121.004 120.400 -0.041 0.000 2.373 113 K HA 0.386 4.688 4.320 -0.029 0.000 0.202 113 K C 0.562 177.158 176.600 -0.008 0.000 1.025 113 K CA -0.016 56.259 56.287 -0.020 0.000 1.115 113 K CB 0.800 33.288 32.500 -0.020 0.000 0.858 113 K HN 0.455 nan 8.250 nan 0.000 0.525 114 K N 0.470 120.862 120.400 -0.013 0.000 2.415 114 K HA 0.170 4.472 4.320 -0.029 0.000 0.275 114 K C -0.453 176.147 176.600 -0.001 0.000 1.019 114 K CA -0.792 55.494 56.287 -0.000 0.000 1.173 114 K CB 0.521 33.020 32.500 -0.001 0.000 1.602 114 K HN -0.101 nan 8.250 nan 0.000 0.717 115 D N 0.545 120.946 120.400 0.002 0.000 2.723 115 D HA -0.179 4.444 4.640 -0.029 0.000 0.236 115 D C -0.892 175.410 176.300 0.003 0.000 1.138 115 D CA 0.936 54.937 54.000 0.001 0.000 0.676 115 D CB -1.311 39.486 40.800 -0.004 0.000 1.069 115 D HN 0.283 nan 8.370 nan 0.000 0.430 116 I N -0.075 120.500 120.570 0.007 0.000 2.362 116 I HA 0.370 4.523 4.170 -0.029 0.000 0.289 116 I C 0.401 176.524 176.117 0.010 0.000 0.994 116 I CA -0.545 60.760 61.300 0.009 0.000 1.158 116 I CB 1.824 39.832 38.000 0.012 0.000 1.315 116 I HN -0.185 nan 8.210 nan 0.000 0.451 119 S N 0.000 115.703 115.700 0.005 0.000 2.498 119 S HA 0.000 4.453 4.470 -0.029 0.000 0.327 119 S CA 0.000 58.203 58.200 0.004 0.000 1.107 119 S CB 0.000 63.202 63.200 0.004 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517