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 2wh3_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.594 174.600 -0.009 0.000 1.055 4 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 4 S CB 0.000 63.201 63.200 0.002 0.000 0.593 5 L N 1.816 123.038 121.223 -0.002 0.000 2.653 5 L HA -0.075 4.265 4.340 -0.000 0.000 0.659 5 L C 0.983 177.905 176.870 0.087 0.000 1.327 5 L CA 0.411 55.273 54.840 0.038 0.000 1.226 5 L CB -1.096 40.995 42.059 0.054 0.000 2.063 5 L HN 0.514 nan 8.230 nan 0.000 0.842 6 K N -0.706 119.725 120.400 0.052 0.000 2.426 6 K HA 0.051 4.371 4.320 -0.000 0.000 0.193 6 K C 0.573 177.203 176.600 0.050 0.000 1.028 6 K CA 0.403 56.718 56.287 0.047 0.000 1.047 6 K CB 0.418 32.935 32.500 0.029 0.000 0.821 6 K HN 0.202 nan 8.250 nan 0.000 0.513 7 K N 1.222 121.658 120.400 0.059 0.000 2.473 7 K HA 0.464 4.784 4.320 -0.000 0.000 0.246 7 K C -0.303 176.348 176.600 0.086 0.000 1.011 7 K CA 0.527 56.848 56.287 0.057 0.000 0.984 7 K CB 0.864 33.390 32.500 0.042 0.000 1.250 7 K HN 0.465 nan 8.250 nan 0.000 0.454 8 G N 0.050 108.898 108.800 0.079 0.000 2.627 8 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.214 8 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.214 8 G C -0.296 174.673 174.900 0.114 0.000 1.331 8 G CA -0.479 44.674 45.100 0.088 0.000 0.891 8 G HN 0.345 nan 8.290 nan 0.000 0.539 9 V N 0.435 120.386 119.914 0.062 0.000 3.392 9 V HA 0.270 4.390 4.120 -0.000 0.000 0.294 9 V C 1.336 177.071 176.094 -0.598 0.000 1.561 9 V CA 1.325 63.546 62.300 -0.132 0.000 1.056 9 V CB -0.621 31.092 31.823 -0.184 0.000 0.882 9 V HN 2.087 nan 8.190 nan 0.000 0.440 10 F N -0.482 119.476 119.950 0.015 0.000 3.102 10 F HA -0.269 4.258 4.527 -0.000 0.000 0.273 10 F C 0.273 176.084 175.800 0.020 0.000 0.907 10 F CA 0.685 58.697 58.000 0.020 0.000 0.915 10 F CB -2.147 36.868 39.000 0.025 0.000 1.034 10 F HN 0.120 nan 8.300 nan 0.000 0.579 11 V N 3.016 122.636 119.914 -0.490 0.000 2.458 11 V HA 0.073 4.193 4.120 -0.000 0.000 0.287 11 V C 0.784 176.788 176.094 -0.151 0.000 1.009 11 V CA -0.298 61.786 62.300 -0.360 0.000 1.091 11 V CB -0.202 31.432 31.823 -0.314 0.000 0.960 11 V HN 0.323 nan 8.190 nan 0.000 0.476 12 D N 5.365 125.711 120.400 -0.090 0.000 2.836 12 D HA -0.092 4.548 4.640 -0.000 0.000 0.220 12 D C 0.800 176.985 176.300 -0.191 0.000 1.094 12 D CA 0.904 54.847 54.000 -0.094 0.000 0.820 12 D CB 0.747 41.446 40.800 -0.168 0.000 1.171 12 D HN 0.744 nan 8.370 nan 0.000 0.507 13 D N 0.281 120.637 120.400 -0.073 0.000 2.103 13 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 13 D C 1.815 178.070 176.300 -0.076 0.000 0.978 13 D CA 0.896 54.866 54.000 -0.050 0.000 0.829 13 D CB -0.125 40.694 40.800 0.031 0.000 0.981 13 D HN 0.610 nan 8.370 nan 0.000 0.464 14 H N 0.413 119.495 119.070 0.021 0.000 2.554 14 H HA -0.089 4.467 4.556 -0.000 0.000 0.290 14 H C 1.655 176.996 175.328 0.021 0.000 1.058 14 H CA 0.574 56.636 56.048 0.023 0.000 1.224 14 H CB -0.193 29.593 29.762 0.039 0.000 1.359 14 H HN 0.187 nan 8.280 nan 0.000 0.589 15 L N 0.110 121.111 121.223 -0.370 0.000 2.269 15 L HA 0.020 4.360 4.340 -0.000 0.000 0.200 15 L C 2.312 179.102 176.870 -0.134 0.000 1.069 15 L CA 0.451 55.151 54.840 -0.233 0.000 0.804 15 L CB -0.439 41.445 42.059 -0.291 0.000 0.987 15 L HN 0.194 nan 8.230 nan 0.000 0.468 16 L N 0.434 121.579 121.223 -0.130 0.000 1.976 16 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 16 L C 2.492 179.324 176.870 -0.065 0.000 1.071 16 L CA 1.726 56.513 54.840 -0.087 0.000 0.746 16 L CB -0.802 41.211 42.059 -0.075 0.000 0.890 16 L HN 0.287 nan 8.230 nan 0.000 0.432 17 E N -0.423 119.749 120.200 -0.045 0.000 2.253 17 E HA -0.339 4.011 4.350 -0.000 0.000 0.202 17 E C 2.075 178.655 176.600 -0.034 0.000 1.014 17 E CA 1.545 57.930 56.400 -0.025 0.000 0.823 17 E CB 0.120 29.821 29.700 0.002 0.000 0.736 17 E HN 0.233 nan 8.360 nan 0.000 0.478 18 K N -0.295 120.078 120.400 -0.045 0.000 2.021 18 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 18 K C 1.181 177.716 176.600 -0.109 0.000 1.047 18 K CA 1.011 57.262 56.287 -0.060 0.000 0.943 18 K CB 0.248 32.720 32.500 -0.047 0.000 0.725 18 K HN -0.043 nan 8.250 nan 0.000 0.439 19 V N 2.333 122.174 119.914 -0.122 0.000 3.273 19 V HA 0.089 4.209 4.120 -0.000 0.000 0.379 19 V C 0.796 176.822 176.094 -0.113 0.000 1.256 19 V CA 0.506 62.705 62.300 -0.169 0.000 1.455 19 V CB -0.763 30.983 31.823 -0.127 0.000 1.247 19 V HN 0.259 nan 8.190 nan 0.000 0.469 20 L N -1.599 119.569 121.223 -0.092 0.000 2.753 20 L HA 0.255 4.595 4.340 -0.000 0.000 0.238 20 L C 2.053 178.892 176.870 -0.051 0.000 1.028 20 L CA 0.285 55.091 54.840 -0.056 0.000 0.966 20 L CB 0.235 42.270 42.059 -0.041 0.000 1.681 20 L HN 0.197 nan 8.230 nan 0.000 0.511 21 E N 0.722 120.888 120.200 -0.056 0.000 2.086 21 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 21 E C 1.990 178.553 176.600 -0.061 0.000 0.975 21 E CA 0.712 57.085 56.400 -0.045 0.000 0.813 21 E CB 0.346 30.024 29.700 -0.037 0.000 0.768 21 E HN 0.221 nan 8.360 nan 0.000 0.457 22 L N 1.656 122.818 121.223 -0.102 0.000 2.291 22 L HA -0.079 4.261 4.340 -0.000 0.000 0.214 22 L C 2.144 178.914 176.870 -0.167 0.000 1.120 22 L CA 1.219 55.972 54.840 -0.145 0.000 0.799 22 L CB -1.115 40.814 42.059 -0.216 0.000 0.925 22 L HN 0.227 nan 8.230 nan 0.000 0.446 23 N N 1.481 120.098 118.700 -0.137 0.000 2.173 23 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 23 N C 1.030 176.548 175.510 0.013 0.000 1.025 23 N CA 0.933 53.961 53.050 -0.037 0.000 0.852 23 N CB -0.151 38.327 38.487 -0.015 0.000 0.998 23 N HN 0.114 nan 8.380 nan 0.000 0.427 24 A N 0.764 123.579 122.820 -0.009 0.000 2.513 24 A HA 0.184 4.504 4.320 -0.000 0.000 0.274 24 A C -0.121 177.465 177.584 0.004 0.000 1.115 24 A CA 0.093 52.129 52.037 -0.001 0.000 0.792 24 A CB -0.868 18.127 19.000 -0.008 0.000 1.053 24 A HN 0.514 nan 8.150 nan 0.000 0.515 25 K N 1.313 121.721 120.400 0.015 0.000 3.235 25 K HA -0.126 4.194 4.320 -0.000 0.000 0.273 25 K C 0.641 177.258 176.600 0.029 0.000 1.183 25 K CA 0.270 56.566 56.287 0.016 0.000 0.807 25 K CB -2.169 30.335 32.500 0.007 0.000 1.297 25 K HN 1.783 nan 8.250 nan 0.000 0.508 26 G N 1.177 110.012 108.800 0.058 0.000 2.812 26 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.276 26 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.276 26 G C 0.257 175.207 174.900 0.083 0.000 0.430 26 G CA 1.003 46.172 45.100 0.116 0.000 1.143 26 G HN 0.528 nan 8.290 nan 0.000 0.215 27 E N 1.307 121.562 120.200 0.090 0.000 3.877 27 E HA 0.387 4.737 4.350 -0.000 0.000 0.125 27 E C 0.880 177.515 176.600 0.058 0.000 1.063 27 E CA -0.995 55.434 56.400 0.049 0.000 0.802 27 E CB 0.232 29.940 29.700 0.012 0.000 1.933 27 E HN 0.294 nan 8.360 nan 0.000 0.413 28 K N 0.510 120.923 120.400 0.021 0.000 2.212 28 K HA -0.107 4.213 4.320 -0.000 0.000 0.249 28 K C 1.049 177.667 176.600 0.030 0.000 1.103 28 K CA 1.448 57.745 56.287 0.015 0.000 0.751 28 K CB 0.055 32.550 32.500 -0.008 0.000 1.041 28 K HN 0.547 nan 8.250 nan 0.000 0.535 29 R N -1.487 119.017 120.500 0.005 0.000 2.470 29 R HA 0.148 4.488 4.340 -0.000 0.000 0.147 29 R C 0.431 176.714 176.300 -0.028 0.000 0.919 29 R CA -0.123 55.978 56.100 0.002 0.000 2.076 29 R CB -0.941 29.370 30.300 0.019 0.000 1.612 29 R HN 0.339 nan 8.270 nan 0.000 0.505 30 L N 2.950 124.158 121.223 -0.026 0.000 2.891 30 L HA 0.172 4.512 4.340 -0.000 0.000 0.290 30 L C -0.587 176.247 176.870 -0.059 0.000 1.093 30 L CA 0.703 55.521 54.840 -0.038 0.000 1.108 30 L CB 0.015 42.058 42.059 -0.027 0.000 1.488 30 L HN 0.489 nan 8.230 nan 0.000 0.447 31 I N 5.601 126.124 120.570 -0.079 0.000 2.583 31 I HA 0.218 4.388 4.170 -0.000 0.000 0.276 31 I C -0.202 175.827 176.117 -0.147 0.000 1.089 31 I CA -0.692 60.553 61.300 -0.092 0.000 1.103 31 I CB 0.311 38.262 38.000 -0.081 0.000 1.209 31 I HN 0.511 nan 8.210 nan 0.000 0.484 32 K N 3.595 123.856 120.400 -0.231 0.000 2.132 32 K HA 0.476 4.796 4.320 -0.000 0.000 0.240 32 K C 0.023 176.412 176.600 -0.352 0.000 1.036 32 K CA -0.162 55.816 56.287 -0.515 0.000 0.888 32 K CB 1.128 33.139 32.500 -0.815 0.000 1.071 32 K HN 0.543 nan 8.250 nan 0.000 0.502 33 T N -1.592 112.621 114.554 -0.569 0.000 2.654 33 T HA 0.332 4.682 4.350 -0.000 0.000 0.303 33 T C -1.486 173.022 174.700 -0.320 0.000 1.656 33 T CA -0.707 61.307 62.100 -0.142 0.000 0.971 33 T CB 0.548 69.439 68.868 0.039 0.000 1.811 33 T HN 0.764 nan 8.240 nan 0.000 0.483 34 W N 0.772 122.206 121.300 0.223 0.000 1.003 34 W HA 0.169 4.829 4.660 -0.000 0.000 0.169 34 W C 1.405 178.052 176.519 0.213 0.000 0.697 34 W CA 0.314 57.780 57.345 0.201 0.000 0.737 34 W CB -0.226 29.284 29.460 0.083 0.000 0.805 34 W HN 0.769 nan 8.180 nan 0.000 0.413 35 S N 0.819 116.770 115.700 0.417 0.000 2.803 35 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 35 S C 1.698 176.419 174.600 0.202 0.000 0.953 35 S CA -0.071 58.315 58.200 0.309 0.000 0.983 35 S CB -0.438 62.862 63.200 0.166 0.000 0.784 35 S HN 0.374 nan 8.310 nan 0.000 0.498 36 R N 2.169 122.793 120.500 0.207 0.000 2.153 36 R HA -0.262 4.078 4.340 -0.000 0.000 0.252 36 R C 1.783 178.191 176.300 0.179 0.000 1.158 36 R CA 1.896 58.100 56.100 0.174 0.000 0.975 36 R CB -0.943 29.457 30.300 0.167 0.000 0.871 36 R HN 0.483 nan 8.270 nan 0.000 0.450 37 R N 1.735 122.356 120.500 0.201 0.000 2.226 37 R HA -0.079 4.261 4.340 -0.000 0.000 0.246 37 R C 1.039 177.523 176.300 0.306 0.000 1.161 37 R CA 1.239 57.481 56.100 0.237 0.000 0.997 37 R CB -0.593 29.848 30.300 0.235 0.000 0.870 37 R HN 0.455 nan 8.270 nan 0.000 0.465 38 S N -0.266 115.540 115.700 0.176 0.000 2.652 38 S HA 0.293 4.763 4.470 -0.000 0.000 0.270 38 S C 0.164 174.751 174.600 -0.023 0.000 1.243 38 S CA -0.950 57.258 58.200 0.013 0.000 0.999 38 S CB 1.703 64.861 63.200 -0.070 0.000 0.973 38 S HN 0.021 nan 8.310 nan 0.000 0.544 39 T N 1.332 115.755 114.554 -0.218 0.000 2.899 39 T HA 0.365 4.715 4.350 -0.000 0.000 0.284 39 T C 0.338 174.998 174.700 -0.067 0.000 1.004 39 T CA -0.489 61.541 62.100 -0.118 0.000 1.043 39 T CB 0.199 68.928 68.868 -0.233 0.000 1.013 39 T HN 0.564 nan 8.240 nan 0.000 0.518 40 I N 2.917 123.490 120.570 0.005 0.000 2.191 40 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 40 I C 0.235 176.335 176.117 -0.028 0.000 1.141 40 I CA -0.474 60.824 61.300 -0.004 0.000 1.430 40 I CB -0.325 37.694 38.000 0.032 0.000 1.497 40 I HN 0.336 nan 8.210 nan 0.000 0.636 41 V N 5.996 125.875 119.914 -0.058 0.000 2.975 41 V HA -0.109 4.011 4.120 -0.000 0.000 0.300 41 V C -1.702 174.370 176.094 -0.037 0.000 1.186 41 V CA -0.610 61.656 62.300 -0.056 0.000 1.311 41 V CB -0.423 31.360 31.823 -0.067 0.000 0.917 41 V HN 0.459 nan 8.190 nan 0.000 0.512 42 P HA 0.019 nan 4.420 nan 0.000 0.270 42 P C 0.841 178.127 177.300 -0.024 0.000 1.221 42 P CA 0.500 63.586 63.100 -0.024 0.000 0.788 42 P CB 0.317 32.006 31.700 -0.020 0.000 0.904 43 E N -0.035 120.150 120.200 -0.025 0.000 4.851 43 E HA -0.292 4.058 4.350 -0.000 0.000 0.191 43 E C 1.238 177.819 176.600 -0.033 0.000 0.953 43 E CA 1.675 58.060 56.400 -0.025 0.000 2.275 43 E CB -1.608 28.085 29.700 -0.012 0.000 1.723 43 E HN 0.247 nan 8.360 nan 0.000 0.514 44 M N 1.920 121.507 119.600 -0.023 0.000 2.324 44 M HA -0.147 4.333 4.480 -0.000 0.000 0.255 44 M C 1.453 177.700 176.300 -0.089 0.000 1.088 44 M CA 1.642 56.935 55.300 -0.013 0.000 1.048 44 M CB -1.290 31.290 32.600 -0.033 0.000 1.383 44 M HN 0.364 nan 8.290 nan 0.000 0.418 45 V N -1.085 118.756 119.914 -0.121 0.000 2.992 45 V HA 0.262 4.382 4.120 -0.000 0.000 0.294 45 V C 1.344 177.245 176.094 -0.323 0.000 1.254 45 V CA 0.276 62.469 62.300 -0.179 0.000 1.359 45 V CB -0.630 31.131 31.823 -0.103 0.000 0.914 45 V HN 0.761 nan 8.190 nan 0.000 0.519 46 G N 2.894 111.442 108.800 -0.421 0.000 5.259 46 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.288 46 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.288 46 G C 0.140 174.691 174.900 -0.582 0.000 1.534 46 G CA 0.261 45.049 45.100 -0.520 0.000 1.031 46 G HN 1.606 nan 8.290 nan 0.000 0.724 47 H N 3.403 122.314 119.070 -0.267 0.000 3.243 47 H HA 0.256 4.812 4.556 -0.000 0.000 0.267 47 H C 0.956 176.111 175.328 -0.287 0.000 0.875 47 H CA 1.248 57.163 56.048 -0.221 0.000 1.413 47 H CB -0.585 29.088 29.762 -0.148 0.000 1.459 47 H HN 0.717 nan 8.280 nan 0.000 0.536 48 T N 2.188 116.649 114.554 -0.155 0.000 2.738 48 T HA 0.341 4.691 4.350 -0.000 0.000 0.294 48 T C 0.722 175.373 174.700 -0.083 0.000 0.914 48 T CA -0.902 61.097 62.100 -0.168 0.000 1.052 48 T CB 0.075 68.884 68.868 -0.098 0.000 0.897 48 T HN 0.175 nan 8.240 nan 0.000 0.522 49 I N 2.855 123.373 120.570 -0.086 0.000 2.575 49 I HA 0.403 4.573 4.170 -0.000 0.000 0.285 49 I C 0.916 177.012 176.117 -0.035 0.000 1.085 49 I CA -0.373 60.893 61.300 -0.058 0.000 1.403 49 I CB 0.907 38.877 38.000 -0.050 0.000 1.409 49 I HN 0.851 nan 8.210 nan 0.000 0.557 50 A N 6.690 129.485 122.820 -0.042 0.000 3.232 50 A HA 0.499 4.819 4.320 -0.000 0.000 0.312 50 A C -0.024 177.590 177.584 0.049 0.000 1.185 50 A CA -0.567 51.466 52.037 -0.007 0.000 1.011 50 A CB -0.597 18.377 19.000 -0.044 0.000 1.096 50 A HN 0.453 nan 8.150 nan 0.000 0.543 51 V N 0.948 120.895 119.914 0.055 0.000 2.872 51 V HA -0.155 3.965 4.120 -0.000 0.000 0.302 51 V C 0.652 176.805 176.094 0.099 0.000 1.166 51 V CA 0.846 63.194 62.300 0.081 0.000 1.298 51 V CB -0.455 31.424 31.823 0.093 0.000 0.894 51 V HN 0.665 nan 8.190 nan 0.000 0.509 52 Y N 4.513 124.734 120.300 -0.133 0.000 2.418 52 Y HA 0.409 4.959 4.550 0.000 0.000 0.327 52 Y C 1.092 176.912 175.900 -0.134 0.000 1.309 52 Y CA -0.777 57.125 58.100 -0.331 0.000 1.423 52 Y CB 1.104 39.196 38.460 -0.614 0.000 1.423 52 Y HN 0.786 nan 8.280 nan 0.000 0.532 53 N N 0.005 118.296 118.700 -0.682 0.000 2.393 53 N HA 0.140 4.880 4.740 -0.000 0.000 0.256 53 N C 0.521 175.763 175.510 -0.446 0.000 1.449 53 N CA 0.499 53.327 53.050 -0.370 0.000 0.887 53 N CB 0.335 38.669 38.487 -0.255 0.000 1.374 53 N HN 1.001 nan 8.380 nan 0.000 0.503 54 G N 1.310 109.748 108.800 -0.604 0.000 2.234 54 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.260 54 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.260 54 G C 0.656 175.349 174.900 -0.344 0.000 0.987 54 G CA 0.967 45.962 45.100 -0.176 0.000 0.625 54 G HN 0.547 nan 8.290 nan 0.000 0.532 55 K N -0.323 119.616 120.400 -0.769 0.000 2.485 55 K HA 0.307 4.627 4.320 -0.000 0.000 0.200 55 K C 0.898 177.243 176.600 -0.425 0.000 1.352 55 K CA 1.026 57.076 56.287 -0.396 0.000 0.953 55 K CB 0.420 32.787 32.500 -0.222 0.000 1.387 55 K HN 0.706 nan 8.250 nan 0.000 0.512 56 Q N -1.197 118.165 119.800 -0.730 0.000 2.782 56 Q HA 0.258 4.598 4.340 -0.000 0.000 0.308 56 Q C -1.455 174.304 176.000 -0.402 0.000 0.883 56 Q CA -1.027 54.561 55.803 -0.358 0.000 0.755 56 Q CB 0.955 29.622 28.738 -0.119 0.000 1.454 56 Q HN -0.004 nan 8.270 nan 0.000 0.452 57 H N 1.107 120.202 119.070 0.041 0.000 2.690 57 H HA 0.331 4.887 4.556 0.000 0.000 0.289 57 H C -0.358 174.951 175.328 -0.030 0.000 1.089 57 H CA -0.233 55.809 56.048 -0.011 0.000 1.299 57 H CB 1.287 31.020 29.762 -0.048 0.000 1.405 57 H HN 0.493 nan 8.280 nan 0.000 0.463 58 V N 2.936 122.880 119.914 0.051 0.000 2.372 58 V HA 0.221 4.341 4.120 -0.000 0.000 0.261 58 V C -2.192 173.932 176.094 0.051 0.000 1.055 58 V CA -2.155 60.166 62.300 0.036 0.000 0.930 58 V CB 0.783 32.616 31.823 0.017 0.000 1.031 58 V HN 0.458 nan 8.190 nan 0.000 0.479 59 P HA 0.027 nan 4.420 nan 0.000 0.257 59 P C -0.132 177.197 177.300 0.048 0.000 1.359 59 P CA 0.620 63.743 63.100 0.040 0.000 1.239 59 P CB 0.885 32.609 31.700 0.040 0.000 1.549 60 V N 5.974 125.911 119.914 0.037 0.000 2.432 60 V HA 0.235 4.355 4.120 -0.000 0.000 0.275 60 V C -0.164 175.934 176.094 0.007 0.000 1.043 60 V CA -0.862 61.459 62.300 0.035 0.000 0.925 60 V CB 0.361 32.205 31.823 0.034 0.000 0.985 60 V HN 0.299 nan 8.190 nan 0.000 0.466 61 Y N 5.947 126.197 120.300 -0.082 0.000 2.258 61 Y HA 0.472 5.022 4.550 -0.000 0.000 0.345 61 Y C 0.066 175.871 175.900 -0.159 0.000 1.303 61 Y CA 0.049 58.093 58.100 -0.093 0.000 1.537 61 Y CB 1.154 39.569 38.460 -0.076 0.000 1.383 61 Y HN 0.675 nan 8.280 nan 0.000 0.606 62 I N 2.379 122.693 120.570 -0.426 0.000 2.497 62 I HA 0.255 4.425 4.170 -0.000 0.000 0.284 62 I C -0.818 175.242 176.117 -0.095 0.000 1.060 62 I CA 0.068 61.205 61.300 -0.273 0.000 1.071 62 I CB 1.338 39.150 38.000 -0.313 0.000 1.216 62 I HN 0.610 nan 8.210 nan 0.000 0.442 63 T N 4.288 118.850 114.554 0.013 0.000 2.940 63 T HA 0.360 4.710 4.350 -0.000 0.000 0.288 63 T C 0.749 175.455 174.700 0.010 0.000 1.033 63 T CA -0.443 61.698 62.100 0.069 0.000 1.033 63 T CB 1.072 69.991 68.868 0.086 0.000 1.079 63 T HN 0.691 nan 8.240 nan 0.000 0.496 64 E N 1.859 122.071 120.200 0.021 0.000 2.438 64 E HA 0.040 4.390 4.350 -0.000 0.000 0.192 64 E C 0.398 177.020 176.600 0.038 0.000 1.110 64 E CA 0.246 56.655 56.400 0.015 0.000 0.893 64 E CB -0.187 29.518 29.700 0.007 0.000 0.990 64 E HN 0.444 nan 8.360 nan 0.000 0.490 65 N N 0.907 119.642 118.700 0.059 0.000 2.368 65 N HA 0.086 4.826 4.740 -0.000 0.000 0.178 65 N C 0.883 176.501 175.510 0.179 0.000 1.076 65 N CA 0.590 53.697 53.050 0.094 0.000 0.889 65 N CB 0.300 38.840 38.487 0.087 0.000 1.040 65 N HN 0.366 nan 8.380 nan 0.000 0.463 66 M N -1.206 118.500 119.600 0.176 0.000 3.123 66 M HA 0.427 4.907 4.480 -0.000 0.000 0.283 66 M C -0.372 176.072 176.300 0.241 0.000 1.191 66 M CA -0.132 55.384 55.300 0.360 0.000 1.012 66 M CB 0.487 33.171 32.600 0.139 0.000 1.247 66 M HN -0.270 nan 8.290 nan 0.000 0.542 67 V N 0.780 120.776 119.914 0.137 0.000 2.331 67 V HA 0.045 4.165 4.120 -0.000 0.000 0.242 67 V C 2.395 178.507 176.094 0.029 0.000 1.034 67 V CA 2.219 64.552 62.300 0.054 0.000 1.027 67 V CB -0.552 31.279 31.823 0.014 0.000 0.667 67 V HN 0.807 nan 8.190 nan 0.000 0.457 68 G N -0.716 108.051 108.800 -0.055 0.000 2.708 68 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.210 68 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.210 68 G C 0.614 175.442 174.900 -0.120 0.000 1.141 68 G CA 0.107 45.138 45.100 -0.115 0.000 0.788 68 G HN 0.498 nan 8.290 nan 0.000 0.531 69 H N 0.184 119.339 119.070 0.142 0.000 2.505 69 H HA 0.311 4.867 4.556 0.000 0.000 0.355 69 H C 0.470 175.930 175.328 0.220 0.000 1.179 69 H CA -0.324 55.844 56.048 0.201 0.000 1.343 69 H CB 1.411 31.388 29.762 0.359 0.000 1.501 69 H HN -0.032 nan 8.280 nan 0.000 0.569 70 K N 0.927 121.532 120.400 0.343 0.000 2.976 70 K HA 0.210 4.530 4.320 -0.000 0.000 0.335 70 K C 1.568 178.377 176.600 0.347 0.000 0.990 70 K CA -0.447 55.998 56.287 0.262 0.000 1.231 70 K CB 0.081 32.705 32.500 0.207 0.000 1.331 70 K HN 0.430 nan 8.250 nan 0.000 0.556 71 L N -0.417 120.967 121.223 0.268 0.000 2.766 71 L HA 0.154 4.494 4.340 -0.000 0.000 0.241 71 L C 1.976 178.987 176.870 0.236 0.000 1.080 71 L CA 0.542 55.574 54.840 0.320 0.000 0.909 71 L CB -0.061 42.114 42.059 0.194 0.000 1.277 71 L HN 0.705 nan 8.230 nan 0.000 0.510 72 G N 0.399 109.280 108.800 0.136 0.000 2.448 72 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 72 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 72 G C 0.954 175.834 174.900 -0.034 0.000 1.127 72 G CA 0.298 45.438 45.100 0.066 0.000 0.766 72 G HN 0.411 nan 8.290 nan 0.000 0.552 73 E N -0.423 119.689 120.200 -0.147 0.000 2.335 73 E HA 0.149 4.499 4.350 -0.000 0.000 0.191 73 E C -0.530 175.465 176.600 -1.009 0.000 1.150 73 E CA -0.092 55.996 56.400 -0.519 0.000 1.001 73 E CB -0.114 29.197 29.700 -0.648 0.000 1.127 73 E HN 0.519 nan 8.360 nan 0.000 0.462 74 F N 0.112 120.057 119.950 -0.009 0.000 2.496 74 F HA 0.344 4.871 4.527 0.000 0.000 0.373 74 F C -0.196 175.599 175.800 -0.008 0.000 1.379 74 F CA -0.618 57.374 58.000 -0.013 0.000 1.066 74 F CB 1.206 40.205 39.000 -0.003 0.000 1.338 74 F HN -0.060 nan 8.300 nan 0.000 0.505 75 A N 1.375 124.235 122.820 0.066 0.000 2.503 75 A HA 0.444 4.764 4.320 -0.000 0.000 0.275 75 A C -2.906 174.670 177.584 -0.014 0.000 1.339 75 A CA -0.813 51.244 52.037 0.033 0.000 0.984 75 A CB 0.007 19.030 19.000 0.039 0.000 1.382 75 A HN -0.031 nan 8.150 nan 0.000 0.609 76 P HA 0.042 nan 4.420 nan 0.000 0.262 76 P C 1.133 178.412 177.300 -0.035 0.000 1.182 76 P CA 0.977 64.058 63.100 -0.032 0.000 0.761 76 P CB 0.782 32.466 31.700 -0.026 0.000 0.795 77 T N 1.253 115.788 114.554 -0.031 0.000 2.985 77 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 77 T C 0.986 175.668 174.700 -0.030 0.000 1.076 77 T CA 0.450 62.527 62.100 -0.038 0.000 1.135 77 T CB 0.041 68.896 68.868 -0.021 0.000 0.890 77 T HN 0.360 nan 8.240 nan 0.000 0.480 78 R N 1.059 121.553 120.500 -0.011 0.000 2.608 78 R HA 0.595 4.935 4.340 -0.000 0.000 0.255 78 R C -0.674 175.637 176.300 0.018 0.000 1.086 78 R CA -0.620 55.482 56.100 0.004 0.000 1.125 78 R CB 0.763 31.075 30.300 0.020 0.000 1.193 78 R HN 0.107 nan 8.270 nan 0.000 0.553 79 T N 1.203 115.780 114.554 0.038 0.000 2.786 79 T HA 0.336 4.686 4.350 -0.000 0.000 0.283 79 T C -0.808 173.997 174.700 0.176 0.000 0.992 79 T CA -0.441 61.699 62.100 0.067 0.000 0.954 79 T CB 0.596 69.486 68.868 0.035 0.000 0.934 79 T HN 0.772 nan 8.240 nan 0.000 0.440 80 Y N 1.441 121.730 120.300 -0.018 0.000 5.006 80 Y HA -0.146 4.404 4.550 0.000 0.000 0.270 80 Y C 0.205 176.095 175.900 -0.016 0.000 0.890 80 Y CA -0.608 57.483 58.100 -0.015 0.000 1.825 80 Y CB -1.188 37.264 38.460 -0.013 0.000 1.248 80 Y HN 0.550 nan 8.280 nan 0.000 0.607 81 R N 1.157 121.671 120.500 0.024 0.000 3.016 81 R HA 0.646 4.986 4.340 -0.000 0.000 0.285 81 R C 1.036 177.271 176.300 -0.108 0.000 1.041 81 R CA 0.935 57.014 56.100 -0.035 0.000 1.196 81 R CB -0.341 29.944 30.300 -0.024 0.000 1.160 81 R HN 0.678 nan 8.270 nan 0.000 0.530 82 G N 0.000 108.747 108.800 -0.088 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925