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 3hdg_1_E DATA FIRST_RESID 8 DATA SEQUENCE ALKILIVEDD TDAREWLSTI ISNHFPEVWS AGDGEEGERL FGLHAPDVII DATA SEQUENCE TDIRXPKLGG LEXLDRIKAG GAKPYVIVIS AFSEXKYFIK AIELGVHLFL DATA SEQUENCE PKPIEPGRLX ETLEDFRHIK LAKE 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.661 177.584 0.129 0.000 1.274 8 A CA 0.000 52.095 52.037 0.096 0.000 0.836 8 A CB 0.000 19.049 19.000 0.081 0.000 0.831 9 L N 2.767 124.101 121.223 0.185 0.000 2.283 9 L HA 0.451 4.791 4.340 0.001 0.000 0.287 9 L C -0.160 176.799 176.870 0.148 0.000 1.073 9 L CA 0.133 55.075 54.840 0.170 0.000 0.822 9 L CB 0.237 42.418 42.059 0.203 0.000 1.186 9 L HN 0.204 nan 8.230 nan 0.000 0.436 10 K N 6.495 126.980 120.400 0.142 0.000 2.297 10 K HA 0.487 4.807 4.320 0.001 0.000 0.286 10 K C -0.868 175.837 176.600 0.174 0.000 1.053 10 K CA -0.096 56.324 56.287 0.223 0.000 0.940 10 K CB 1.017 33.686 32.500 0.282 0.000 1.019 10 K HN 0.553 nan 8.250 nan 0.000 0.475 11 I N 3.668 124.351 120.570 0.188 0.000 2.509 11 I HA 0.300 4.471 4.170 0.001 0.000 0.293 11 I C -1.130 175.128 176.117 0.234 0.000 1.020 11 I CA -1.228 60.142 61.300 0.117 0.000 1.088 11 I CB 1.685 39.659 38.000 -0.043 0.000 1.267 11 I HN 0.332 nan 8.210 nan 0.000 0.430 12 L N 7.554 128.896 121.223 0.197 0.000 2.356 12 L HA 0.634 4.974 4.340 0.001 0.000 0.277 12 L C -1.083 175.868 176.870 0.135 0.000 0.996 12 L CA -0.122 54.856 54.840 0.230 0.000 0.822 12 L CB 1.393 43.604 42.059 0.254 0.000 1.256 12 L HN 0.412 nan 8.230 nan 0.000 0.413 13 I N 5.540 126.183 120.570 0.123 0.000 2.377 13 I HA 0.507 4.677 4.170 0.001 0.000 0.293 13 I C -0.822 175.348 176.117 0.088 0.000 0.987 13 I CA -0.831 60.516 61.300 0.078 0.000 1.185 13 I CB 1.836 39.867 38.000 0.052 0.000 1.341 13 I HN 0.294 nan 8.210 nan 0.000 0.455 14 V N 4.744 124.699 119.914 0.069 0.000 2.398 14 V HA 0.489 4.609 4.120 0.001 0.000 0.282 14 V C -0.651 175.477 176.094 0.056 0.000 1.014 14 V CA -0.498 61.841 62.300 0.065 0.000 0.838 14 V CB 1.215 33.071 31.823 0.055 0.000 1.018 14 V HN 0.719 nan 8.190 nan 0.000 0.432 15 E N 3.072 123.310 120.200 0.062 0.000 2.290 15 E HA 0.410 4.761 4.350 0.001 0.000 0.274 15 E C 0.010 176.646 176.600 0.060 0.000 0.889 15 E CA -0.519 55.918 56.400 0.062 0.000 0.760 15 E CB 1.939 31.685 29.700 0.076 0.000 1.206 15 E HN 0.595 nan 8.360 nan 0.000 0.419 16 D N 2.114 122.546 120.400 0.053 0.000 2.340 16 D HA -0.002 4.639 4.640 0.001 0.000 0.220 16 D C -0.264 176.064 176.300 0.047 0.000 1.039 16 D CA -0.041 53.988 54.000 0.048 0.000 0.866 16 D CB 0.123 40.949 40.800 0.042 0.000 0.913 16 D HN 0.328 nan 8.370 nan 0.000 0.523 17 D N -0.271 120.161 120.400 0.053 0.000 2.373 17 D HA 0.169 4.810 4.640 0.001 0.000 0.227 17 D C 0.933 177.270 176.300 0.062 0.000 1.091 17 D CA -0.272 53.758 54.000 0.051 0.000 0.840 17 D CB 1.344 42.173 40.800 0.048 0.000 1.060 17 D HN -0.242 nan 8.370 nan 0.000 0.502 18 T N 2.537 117.123 114.554 0.054 0.000 2.653 18 T HA -0.206 4.144 4.350 0.001 0.000 0.268 18 T C 1.105 175.850 174.700 0.074 0.000 1.035 18 T CA 1.388 63.523 62.100 0.059 0.000 1.154 18 T CB -0.106 68.790 68.868 0.047 0.000 0.862 18 T HN 0.543 nan 8.240 nan 0.000 0.441 19 D N 0.983 121.422 120.400 0.066 0.000 2.117 19 D HA -0.035 4.606 4.640 0.001 0.000 0.197 19 D C 2.463 178.845 176.300 0.136 0.000 0.987 19 D CA 1.249 55.296 54.000 0.079 0.000 0.829 19 D CB -0.172 40.649 40.800 0.034 0.000 0.961 19 D HN 0.430 nan 8.370 nan 0.000 0.460 20 A N 1.559 124.455 122.820 0.127 0.000 1.877 20 A HA -0.198 4.123 4.320 0.001 0.000 0.216 20 A C 2.201 179.938 177.584 0.255 0.000 1.186 20 A CA 1.470 53.632 52.037 0.208 0.000 0.620 20 A CB -0.570 18.517 19.000 0.144 0.000 0.822 20 A HN 0.087 nan 8.150 nan 0.000 0.443 21 R N 0.025 120.620 120.500 0.157 0.000 2.094 21 R HA -0.199 4.142 4.340 0.001 0.000 0.239 21 R C 2.027 178.392 176.300 0.109 0.000 1.137 21 R CA 2.073 58.243 56.100 0.118 0.000 0.943 21 R CB -0.352 30.001 30.300 0.088 0.000 0.850 21 R HN 0.690 nan 8.270 nan 0.000 0.433 22 E N -0.934 119.338 120.200 0.120 0.000 2.150 22 E HA -0.221 4.129 4.350 0.001 0.000 0.193 22 E C 1.599 178.280 176.600 0.135 0.000 0.985 22 E CA 1.075 57.535 56.400 0.101 0.000 0.814 22 E CB -0.244 29.511 29.700 0.093 0.000 0.752 22 E HN 0.509 nan 8.360 nan 0.000 0.466 23 W N 1.633 122.943 121.300 0.017 0.000 2.381 23 W HA -0.098 4.562 4.660 0.000 0.000 0.301 23 W C 1.608 178.141 176.519 0.023 0.000 1.205 23 W CA 1.034 58.390 57.345 0.018 0.000 1.285 23 W CB -0.286 29.184 29.460 0.017 0.000 1.133 23 W HN -0.069 nan 8.180 nan 0.000 0.521 24 L N 0.281 121.430 121.223 -0.123 0.000 2.056 24 L HA -0.244 4.096 4.340 0.001 0.000 0.207 24 L C 2.685 179.412 176.870 -0.238 0.000 1.078 24 L CA 1.748 56.383 54.840 -0.341 0.000 0.749 24 L CB -1.086 40.910 42.059 -0.106 0.000 0.901 24 L HN -0.130 nan 8.230 nan 0.000 0.433 25 S N -0.752 114.885 115.700 -0.105 0.000 2.359 25 S HA -0.211 4.260 4.470 0.001 0.000 0.224 25 S C 1.958 176.498 174.600 -0.101 0.000 1.035 25 S CA 1.961 60.112 58.200 -0.082 0.000 1.018 25 S CB -0.454 62.723 63.200 -0.038 0.000 0.876 25 S HN 0.462 nan 8.310 nan 0.000 0.448 26 T N 3.565 118.056 114.554 -0.105 0.000 2.643 26 T HA -0.059 4.292 4.350 0.001 0.000 0.264 26 T C 1.965 176.598 174.700 -0.111 0.000 1.045 26 T CA 1.664 63.711 62.100 -0.088 0.000 1.155 26 T CB -0.651 68.196 68.868 -0.035 0.000 0.863 26 T HN 0.650 nan 8.240 nan 0.000 0.420 27 I N -0.433 120.002 120.570 -0.226 0.000 2.361 27 I HA -0.058 4.112 4.170 0.001 0.000 0.251 27 I C 2.222 178.324 176.117 -0.025 0.000 1.133 27 I CA 1.514 62.717 61.300 -0.161 0.000 1.413 27 I CB -0.676 37.112 38.000 -0.353 0.000 1.073 27 I HN 0.176 nan 8.210 nan 0.000 0.424 28 I N 2.124 122.648 120.570 -0.076 0.000 2.233 28 I HA -0.220 3.950 4.170 0.001 0.000 0.243 28 I C 2.877 179.092 176.117 0.164 0.000 1.093 28 I CA 1.647 62.985 61.300 0.063 0.000 1.380 28 I CB -0.379 37.597 38.000 -0.040 0.000 1.067 28 I HN 0.394 nan 8.210 nan 0.000 0.413 29 S N 0.815 116.534 115.700 0.033 0.000 2.465 29 S HA -0.161 4.309 4.470 0.001 0.000 0.241 29 S C 1.702 176.291 174.600 -0.019 0.000 1.000 29 S CA 0.981 59.180 58.200 -0.001 0.000 0.964 29 S CB -0.625 62.533 63.200 -0.070 0.000 0.763 29 S HN 0.407 nan 8.310 nan 0.000 0.512 30 N N 2.293 120.990 118.700 -0.005 0.000 2.104 30 N HA -0.121 4.619 4.740 0.001 0.000 0.190 30 N C 1.231 176.576 175.510 -0.275 0.000 1.024 30 N CA 1.924 54.895 53.050 -0.133 0.000 0.853 30 N CB -0.416 37.993 38.487 -0.130 0.000 1.008 30 N HN 0.707 nan 8.380 nan 0.000 0.424 31 H N -2.487 116.504 119.070 -0.130 0.000 2.729 31 H HA 0.299 4.855 4.556 0.001 0.000 0.263 31 H C -0.432 174.508 175.328 -0.646 0.000 0.961 31 H CA -0.062 55.767 56.048 -0.364 0.000 1.217 31 H CB 0.265 29.771 29.762 -0.427 0.000 1.447 31 H HN 0.011 nan 8.280 nan 0.000 0.496 32 F N 0.767 120.733 119.950 0.026 0.000 2.445 32 F HA 0.315 4.842 4.527 0.000 0.000 0.348 32 F C -1.770 173.971 175.800 -0.098 0.000 1.125 32 F CA -2.581 55.399 58.000 -0.035 0.000 0.983 32 F CB 2.133 41.112 39.000 -0.035 0.000 1.198 32 F HN -0.102 nan 8.300 nan 0.000 0.436 33 P HA -0.132 nan 4.420 nan 0.000 0.214 33 P C 0.051 177.235 177.300 -0.193 0.000 1.162 33 P CA 1.278 64.324 63.100 -0.091 0.000 0.879 33 P CB 0.268 31.921 31.700 -0.079 0.000 0.786 34 E N 0.486 120.585 120.200 -0.167 0.000 1.852 34 E HA 0.167 4.517 4.350 0.001 0.000 0.276 34 E C -0.520 175.769 176.600 -0.520 0.000 1.163 34 E CA 0.087 56.244 56.400 -0.405 0.000 1.117 34 E CB -0.308 29.347 29.700 -0.074 0.000 1.124 34 E HN 0.036 nan 8.360 nan 0.000 0.458 35 V N 2.203 121.676 119.914 -0.734 0.000 2.735 35 V HA 0.466 4.586 4.120 0.001 0.000 0.310 35 V C -0.259 175.402 176.094 -0.721 0.000 1.061 35 V CA -0.943 61.075 62.300 -0.469 0.000 0.913 35 V CB 2.279 33.969 31.823 -0.222 0.000 1.005 35 V HN 0.446 nan 8.190 nan 0.000 0.428 36 W N 1.503 122.778 121.300 -0.041 0.000 2.950 36 W HA 0.722 5.382 4.660 0.000 0.000 0.340 36 W C -0.198 176.324 176.519 0.006 0.000 1.139 36 W CA -0.583 56.745 57.345 -0.029 0.000 1.188 36 W CB 2.447 31.891 29.460 -0.027 0.000 1.426 36 W HN 0.628 nan 8.180 nan 0.000 0.531 37 S N 0.821 116.660 115.700 0.230 0.000 2.540 37 S HA 0.900 5.371 4.470 0.001 0.000 0.275 37 S C -1.036 173.650 174.600 0.144 0.000 1.123 37 S CA -0.744 57.545 58.200 0.149 0.000 0.907 37 S CB 2.340 65.591 63.200 0.085 0.000 1.081 37 S HN 0.675 nan 8.310 nan 0.000 0.476 38 A N 0.999 123.889 122.820 0.117 0.000 2.479 38 A HA 0.911 5.231 4.320 0.001 0.000 0.296 38 A C 0.680 178.310 177.584 0.076 0.000 1.121 38 A CA -0.533 51.562 52.037 0.097 0.000 0.743 38 A CB 1.056 20.114 19.000 0.096 0.000 1.323 38 A HN 1.438 nan 8.150 nan 0.000 0.415 39 G N -0.709 108.130 108.800 0.065 0.000 2.833 39 G HA2 0.397 4.357 3.960 0.001 0.000 0.210 39 G HA3 0.397 4.357 3.960 0.001 0.000 0.210 39 G C -0.024 174.905 174.900 0.049 0.000 1.139 39 G CA 0.885 46.019 45.100 0.056 0.000 0.771 39 G HN 0.965 nan 8.290 nan 0.000 0.535 40 D N -3.127 117.301 120.400 0.047 0.000 2.579 40 D HA 0.473 5.114 4.640 0.001 0.000 0.257 40 D C 1.277 177.600 176.300 0.037 0.000 1.176 40 D CA -0.183 53.841 54.000 0.040 0.000 0.914 40 D CB 0.819 41.640 40.800 0.034 0.000 1.431 40 D HN -0.089 nan 8.370 nan 0.000 0.454 41 G N -0.334 108.484 108.800 0.030 0.000 2.446 41 G HA2 -0.337 3.624 3.960 0.001 0.000 0.217 41 G HA3 -0.337 3.624 3.960 0.001 0.000 0.217 41 G C 1.122 176.034 174.900 0.019 0.000 1.168 41 G CA 1.146 46.258 45.100 0.021 0.000 0.771 41 G HN 0.707 nan 8.290 nan 0.000 0.551 42 E N 0.195 120.407 120.200 0.019 0.000 2.038 42 E HA -0.217 4.133 4.350 0.001 0.000 0.195 42 E C 2.286 178.900 176.600 0.024 0.000 1.000 42 E CA 1.463 57.873 56.400 0.017 0.000 0.803 42 E CB -0.260 29.449 29.700 0.016 0.000 0.750 42 E HN 0.617 nan 8.360 nan 0.000 0.448 43 E N -0.699 119.520 120.200 0.032 0.000 2.110 43 E HA -0.162 4.188 4.350 0.001 0.000 0.193 43 E C 2.004 178.635 176.600 0.051 0.000 0.988 43 E CA 1.105 57.529 56.400 0.040 0.000 0.804 43 E CB -0.272 29.457 29.700 0.049 0.000 0.745 43 E HN 0.394 nan 8.360 nan 0.000 0.458 44 G N 1.045 109.878 108.800 0.055 0.000 2.418 44 G HA2 -0.330 3.630 3.960 0.001 0.000 0.217 44 G HA3 -0.330 3.630 3.960 0.001 0.000 0.217 44 G C 1.413 176.364 174.900 0.085 0.000 1.158 44 G CA 0.911 46.055 45.100 0.074 0.000 0.771 44 G HN 0.438 nan 8.290 nan 0.000 0.545 45 E N 0.172 120.403 120.200 0.051 0.000 2.106 45 E HA -0.134 4.216 4.350 0.001 0.000 0.192 45 E C 2.412 179.055 176.600 0.071 0.000 0.984 45 E CA 0.810 57.244 56.400 0.057 0.000 0.806 45 E CB -0.181 29.527 29.700 0.013 0.000 0.750 45 E HN 0.447 nan 8.360 nan 0.000 0.458 46 R N 0.269 120.788 120.500 0.033 0.000 2.066 46 R HA -0.082 4.258 4.340 0.001 0.000 0.232 46 R C 2.437 178.709 176.300 -0.046 0.000 1.131 46 R CA 1.303 57.399 56.100 -0.006 0.000 0.955 46 R CB -0.178 30.117 30.300 -0.009 0.000 0.851 46 R HN 0.278 nan 8.270 nan 0.000 0.432 47 L N -0.211 121.005 121.223 -0.012 0.000 2.217 47 L HA -0.120 4.221 4.340 0.001 0.000 0.211 47 L C 2.187 178.989 176.870 -0.113 0.000 1.107 47 L CA 0.692 55.491 54.840 -0.069 0.000 0.783 47 L CB -0.337 41.749 42.059 0.046 0.000 0.919 47 L HN 0.213 nan 8.230 nan 0.000 0.442 48 F N 0.814 120.696 119.950 -0.114 0.000 2.234 48 F HA -0.057 4.470 4.527 0.000 0.000 0.299 48 F C 2.189 177.898 175.800 -0.153 0.000 1.087 48 F CA 1.334 59.266 58.000 -0.113 0.000 1.340 48 F CB -0.276 38.681 39.000 -0.071 0.000 1.031 48 F HN -0.038 nan 8.300 nan 0.000 0.500 49 G N 0.350 109.114 108.800 -0.061 0.000 2.421 49 G HA2 -0.138 3.823 3.960 0.001 0.000 0.217 49 G HA3 -0.138 3.823 3.960 0.001 0.000 0.217 49 G C 1.686 176.411 174.900 -0.291 0.000 1.143 49 G CA 0.880 45.900 45.100 -0.134 0.000 0.784 49 G HN 0.399 nan 8.290 nan 0.000 0.541 50 L N -0.560 120.413 121.223 -0.417 0.000 2.095 50 L HA 0.083 4.423 4.340 0.001 0.000 0.204 50 L C 2.344 178.739 176.870 -0.792 0.000 1.080 50 L CA 0.875 55.338 54.840 -0.628 0.000 0.759 50 L CB -0.297 41.248 42.059 -0.857 0.000 0.914 50 L HN 0.241 nan 8.230 nan 0.000 0.439 51 H N -0.403 118.341 119.070 -0.543 0.000 2.740 51 H HA 0.339 4.895 4.556 0.000 0.000 0.265 51 H C 0.992 175.972 175.328 -0.580 0.000 0.978 51 H CA 0.490 56.135 56.048 -0.672 0.000 1.198 51 H CB 0.392 29.356 29.762 -1.331 0.000 1.467 51 H HN 0.196 nan 8.280 nan 0.000 0.511 52 A N 2.477 124.922 122.820 -0.625 0.000 2.091 52 A HA -0.144 4.176 4.320 0.001 0.000 0.270 52 A C -2.249 175.017 177.584 -0.530 0.000 1.368 52 A CA -0.007 51.543 52.037 -0.811 0.000 0.745 52 A CB -1.413 17.295 19.000 -0.486 0.000 1.173 52 A HN 0.242 nan 8.150 nan 0.000 0.322 53 P HA 0.234 nan 4.420 nan 0.000 0.274 53 P C 0.211 177.509 177.300 -0.003 0.000 1.231 53 P CA -0.217 62.834 63.100 -0.083 0.000 0.790 53 P CB 0.732 32.481 31.700 0.081 0.000 0.951 54 D N -0.008 120.414 120.400 0.036 0.000 2.194 54 D HA 0.019 4.659 4.640 0.001 0.000 0.204 54 D C 0.511 176.807 176.300 -0.008 0.000 0.964 54 D CA 1.199 55.211 54.000 0.020 0.000 0.846 54 D CB 0.268 41.098 40.800 0.049 0.000 0.962 54 D HN 0.138 nan 8.370 nan 0.000 0.490 55 V N 1.457 121.373 119.914 0.002 0.000 2.680 55 V HA 0.403 4.523 4.120 0.001 0.000 0.309 55 V C -0.143 175.965 176.094 0.024 0.000 1.052 55 V CA -0.777 61.481 62.300 -0.070 0.000 0.908 55 V CB 2.758 34.494 31.823 -0.145 0.000 1.001 55 V HN -0.097 nan 8.190 nan 0.000 0.431 56 I N 4.852 125.422 120.570 0.001 0.000 2.418 56 I HA 0.512 4.682 4.170 0.001 0.000 0.287 56 I C -0.860 175.261 176.117 0.007 0.000 1.008 56 I CA -0.356 60.964 61.300 0.034 0.000 1.104 56 I CB 1.892 39.893 38.000 0.001 0.000 1.264 56 I HN 0.416 nan 8.210 nan 0.000 0.438 57 I N 5.311 125.894 120.570 0.022 0.000 2.354 57 I HA 0.372 4.543 4.170 0.001 0.000 0.286 57 I C -0.002 176.127 176.117 0.020 0.000 1.007 57 I CA -0.131 61.178 61.300 0.014 0.000 1.167 57 I CB 1.830 39.837 38.000 0.011 0.000 1.320 57 I HN 0.517 nan 8.210 nan 0.000 0.458 58 T N 3.415 117.973 114.554 0.007 0.000 2.903 58 T HA 0.315 4.665 4.350 0.001 0.000 0.299 58 T C -1.053 173.654 174.700 0.011 0.000 1.093 58 T CA -0.511 61.597 62.100 0.013 0.000 1.002 58 T CB 2.038 70.908 68.868 0.003 0.000 1.127 58 T HN 0.566 nan 8.240 nan 0.000 0.488 59 D N 1.241 121.655 120.400 0.023 0.000 2.388 59 D HA 0.487 5.127 4.640 0.001 0.000 0.254 59 D C 0.913 177.231 176.300 0.031 0.000 1.111 59 D CA -0.519 53.494 54.000 0.021 0.000 0.993 59 D CB 0.938 41.758 40.800 0.034 0.000 1.118 59 D HN 0.468 nan 8.370 nan 0.000 0.502 60 I N 0.157 120.750 120.570 0.038 0.000 2.834 60 I HA 0.117 4.288 4.170 0.001 0.000 0.239 60 I C 1.248 177.422 176.117 0.095 0.000 1.073 60 I CA -0.037 61.318 61.300 0.092 0.000 1.459 60 I CB -0.103 37.996 38.000 0.166 0.000 1.288 60 I HN 0.148 nan 8.210 nan 0.000 0.455 64 K N -1.355 119.058 120.400 0.022 0.000 8.623 64 K HA -0.257 4.063 4.320 0.001 0.000 0.494 64 K C -0.038 176.572 176.600 0.017 0.000 0.366 64 K CA 1.930 58.228 56.287 0.019 0.000 1.954 64 K CB -1.160 31.351 32.500 0.019 0.000 0.699 64 K HN 0.328 nan 8.250 nan 0.000 0.968 65 L N 0.015 121.250 121.223 0.020 0.000 2.562 65 L HA 0.495 4.836 4.340 0.001 0.000 0.266 65 L C -0.079 176.804 176.870 0.022 0.000 0.949 65 L CA 0.065 54.915 54.840 0.017 0.000 0.879 65 L CB 1.771 43.837 42.059 0.010 0.000 1.278 65 L HN 0.299 nan 8.230 nan 0.000 0.404 66 G N 2.127 110.943 108.800 0.027 0.000 2.664 66 G HA2 0.353 4.313 3.960 0.001 0.000 0.242 66 G HA3 0.353 4.313 3.960 0.001 0.000 0.242 66 G C 0.832 175.750 174.900 0.031 0.000 1.225 66 G CA 0.020 45.143 45.100 0.038 0.000 0.849 66 G HN 1.018 nan 8.290 nan 0.000 0.581 67 G N -0.378 108.447 108.800 0.042 0.000 2.422 67 G HA2 -0.135 3.826 3.960 0.001 0.000 0.218 67 G HA3 -0.135 3.826 3.960 0.001 0.000 0.218 67 G C 1.672 176.584 174.900 0.019 0.000 1.140 67 G CA 0.673 45.789 45.100 0.027 0.000 0.775 67 G HN 0.448 nan 8.290 nan 0.000 0.545 68 L N -0.006 121.245 121.223 0.047 0.000 2.072 68 L HA 0.095 4.435 4.340 0.001 0.000 0.205 68 L C 1.568 178.439 176.870 0.003 0.000 1.079 68 L CA 0.296 55.158 54.840 0.037 0.000 0.752 68 L CB -0.500 41.602 42.059 0.071 0.000 0.906 68 L HN 0.121 nan 8.230 nan 0.000 0.436 72 D N 0.964 121.314 120.400 -0.083 0.000 2.144 72 D HA -0.112 4.528 4.640 0.001 0.000 0.200 72 D C 2.136 178.393 176.300 -0.072 0.000 0.978 72 D CA 1.422 55.381 54.000 -0.068 0.000 0.833 72 D CB 0.329 41.103 40.800 -0.043 0.000 0.961 72 D HN 0.146 nan 8.370 nan 0.000 0.470 73 R N -0.238 120.218 120.500 -0.074 0.000 2.090 73 R HA 0.040 4.380 4.340 0.001 0.000 0.228 73 R C 2.449 178.696 176.300 -0.089 0.000 1.110 73 R CA 0.764 56.825 56.100 -0.065 0.000 0.973 73 R CB -0.174 30.095 30.300 -0.052 0.000 0.869 73 R HN 0.327 nan 8.270 nan 0.000 0.440 74 I N 0.962 121.439 120.570 -0.155 0.000 2.202 74 I HA -0.267 3.903 4.170 0.001 0.000 0.242 74 I C 2.129 178.145 176.117 -0.168 0.000 1.091 74 I CA 1.179 62.338 61.300 -0.235 0.000 1.368 74 I CB -0.141 37.535 38.000 -0.540 0.000 1.058 74 I HN 0.027 nan 8.210 nan 0.000 0.410 75 K N 0.970 121.278 120.400 -0.153 0.000 2.097 75 K HA -0.094 4.226 4.320 0.001 0.000 0.206 75 K C 2.112 178.674 176.600 -0.064 0.000 1.049 75 K CA 1.506 57.731 56.287 -0.104 0.000 0.933 75 K CB -0.627 31.816 32.500 -0.095 0.000 0.717 75 K HN 0.308 nan 8.250 nan 0.000 0.442 76 A N 0.723 123.508 122.820 -0.058 0.000 2.125 76 A HA -0.063 4.257 4.320 0.001 0.000 0.219 76 A C 2.204 179.772 177.584 -0.028 0.000 1.156 76 A CA 1.819 53.833 52.037 -0.039 0.000 0.671 76 A CB -0.682 18.296 19.000 -0.036 0.000 0.794 76 A HN 0.379 nan 8.150 nan 0.000 0.459 77 G N -2.227 106.557 108.800 -0.026 0.000 2.880 77 G HA2 0.359 4.319 3.960 0.001 0.000 0.209 77 G HA3 0.359 4.319 3.960 0.001 0.000 0.209 77 G C 1.111 176.012 174.900 0.001 0.000 1.157 77 G CA 0.532 45.629 45.100 -0.006 0.000 0.779 77 G HN 1.599 nan 8.290 nan 0.000 0.539 78 G N -1.350 107.444 108.800 -0.009 0.000 2.176 78 G HA2 0.144 4.104 3.960 0.001 0.000 0.232 78 G HA3 0.144 4.104 3.960 0.001 0.000 0.232 78 G C 0.487 175.389 174.900 0.004 0.000 0.986 78 G CA 0.194 45.291 45.100 -0.006 0.000 0.643 78 G HN 1.255 nan 8.290 nan 0.000 0.522 79 A N -0.019 122.813 122.820 0.021 0.000 2.351 79 A HA 0.736 5.056 4.320 0.001 0.000 0.257 79 A C 0.599 178.178 177.584 -0.009 0.000 1.087 79 A CA 0.336 52.411 52.037 0.064 0.000 0.798 79 A CB 0.461 19.597 19.000 0.227 0.000 1.033 79 A HN 0.421 nan 8.150 nan 0.000 0.488 80 K N 2.222 122.614 120.400 -0.014 0.000 3.146 80 K HA 0.257 4.577 4.320 0.001 0.000 0.168 80 K C -2.734 173.767 176.600 -0.166 0.000 1.075 80 K CA -1.041 55.195 56.287 -0.085 0.000 0.843 80 K CB 1.109 33.555 32.500 -0.089 0.000 1.002 80 K HN 0.660 nan 8.250 nan 0.000 0.597 81 P HA 0.136 nan 4.420 nan 0.000 0.279 81 P C -0.733 176.350 177.300 -0.361 0.000 1.276 81 P CA -0.437 62.545 63.100 -0.196 0.000 0.801 81 P CB 0.686 32.420 31.700 0.057 0.000 1.127 82 Y N -0.687 119.394 120.300 -0.365 0.000 2.335 82 Y HA 0.261 4.812 4.550 0.000 0.000 0.331 82 Y C 0.581 176.282 175.900 -0.332 0.000 1.094 82 Y CA -0.067 57.579 58.100 -0.756 0.000 1.253 82 Y CB 0.826 38.334 38.460 -1.586 0.000 1.203 82 Y HN -0.046 nan 8.280 nan 0.000 0.508 83 V N 6.124 126.215 119.914 0.296 0.000 2.448 83 V HA 0.425 4.545 4.120 0.001 0.000 0.295 83 V C -0.228 175.919 176.094 0.088 0.000 1.025 83 V CA -0.942 61.428 62.300 0.117 0.000 0.859 83 V CB 1.593 33.430 31.823 0.024 0.000 0.988 83 V HN 0.551 nan 8.190 nan 0.000 0.431 84 I N 4.826 125.405 120.570 0.015 0.000 2.389 84 I HA 0.437 4.607 4.170 0.001 0.000 0.288 84 I C -0.592 175.481 176.117 -0.074 0.000 0.999 84 I CA -0.805 60.490 61.300 -0.009 0.000 1.129 84 I CB 2.139 40.179 38.000 0.067 0.000 1.288 84 I HN 0.268 nan 8.210 nan 0.000 0.444 85 V N 7.243 127.053 119.914 -0.173 0.000 2.383 85 V HA 0.266 4.386 4.120 0.001 0.000 0.275 85 V C 0.766 176.845 176.094 -0.024 0.000 1.036 85 V CA -0.400 61.831 62.300 -0.114 0.000 0.889 85 V CB 1.460 33.180 31.823 -0.171 0.000 0.985 85 V HN 0.617 nan 8.190 nan 0.000 0.459 86 I N 1.858 122.428 120.570 -0.000 0.000 3.801 86 I HA 0.517 4.687 4.170 0.001 0.000 0.338 86 I C 0.290 176.411 176.117 0.005 0.000 1.513 86 I CA 0.264 61.581 61.300 0.028 0.000 1.197 86 I CB 0.308 38.339 38.000 0.051 0.000 1.300 86 I HN 0.475 nan 8.210 nan 0.000 0.433 87 S N 1.549 117.220 115.700 -0.048 0.000 2.599 87 S HA 0.887 5.357 4.470 0.001 0.000 0.287 87 S C -0.940 173.511 174.600 -0.249 0.000 1.105 87 S CA -0.340 57.783 58.200 -0.129 0.000 0.899 87 S CB 2.102 65.202 63.200 -0.166 0.000 1.100 87 S HN 0.518 nan 8.310 nan 0.000 0.482 88 A N 2.878 125.559 122.820 -0.230 0.000 2.357 88 A HA 0.752 5.072 4.320 0.001 0.000 0.295 88 A C -0.926 176.602 177.584 -0.092 0.000 1.121 88 A CA -0.618 51.289 52.037 -0.218 0.000 0.742 88 A CB 0.268 19.226 19.000 -0.069 0.000 1.181 88 A HN 0.735 nan 8.150 nan 0.000 0.454 89 F N -0.093 119.876 119.950 0.032 0.000 2.631 89 F HA 0.886 5.413 4.527 0.001 0.000 0.350 89 F C 1.069 176.862 175.800 -0.011 0.000 1.080 89 F CA -1.503 56.511 58.000 0.024 0.000 1.026 89 F CB 0.919 39.952 39.000 0.054 0.000 1.347 89 F HN 0.436 nan 8.300 nan 0.000 0.501 90 S N -1.735 114.102 115.700 0.228 0.000 2.512 90 S HA 0.444 4.914 4.470 0.001 0.000 0.216 90 S C 0.831 175.417 174.600 -0.024 0.000 1.006 90 S CA 0.426 58.669 58.200 0.072 0.000 0.915 90 S CB -0.770 62.459 63.200 0.048 0.000 0.824 90 S HN 0.927 nan 8.310 nan 0.000 0.497 94 Y N 0.053 120.160 120.300 -0.320 0.000 2.263 94 Y HA 0.305 4.855 4.550 0.001 0.000 0.292 94 Y C 2.334 178.013 175.900 -0.367 0.000 1.130 94 Y CA 2.011 59.858 58.100 -0.422 0.000 1.179 94 Y CB -0.562 37.428 38.460 -0.783 0.000 0.998 94 Y HN 0.482 nan 8.280 nan 0.000 0.532 95 F N 1.422 120.989 119.950 -0.637 0.000 2.084 95 F HA -0.116 4.411 4.527 0.000 0.000 0.296 95 F C 2.618 178.415 175.800 -0.006 0.000 1.111 95 F CA 1.980 59.887 58.000 -0.156 0.000 1.224 95 F CB -0.864 38.037 39.000 -0.165 0.000 0.991 95 F HN 0.275 nan 8.300 nan 0.000 0.471 96 I N 0.000 120.459 120.570 -0.185 0.000 2.264 96 I HA -0.280 3.890 4.170 0.001 0.000 0.248 96 I C 2.298 178.313 176.117 -0.171 0.000 1.111 96 I CA 2.437 63.607 61.300 -0.217 0.000 1.382 96 I CB -1.512 36.441 38.000 -0.079 0.000 1.060 96 I HN 0.233 nan 8.210 nan 0.000 0.418 97 K N 0.827 121.163 120.400 -0.107 0.000 2.097 97 K HA 0.073 4.393 4.320 0.001 0.000 0.205 97 K C 2.308 178.885 176.600 -0.038 0.000 1.050 97 K CA 1.571 57.822 56.287 -0.060 0.000 0.938 97 K CB -0.638 31.843 32.500 -0.033 0.000 0.718 97 K HN 0.647 nan 8.250 nan 0.000 0.442 98 A N 1.186 124.010 122.820 0.007 0.000 1.845 98 A HA -0.134 4.186 4.320 0.001 0.000 0.215 98 A C 2.145 179.728 177.584 -0.002 0.000 1.195 98 A CA 1.867 53.959 52.037 0.093 0.000 0.616 98 A CB -0.909 18.323 19.000 0.388 0.000 0.832 98 A HN 0.488 nan 8.150 nan 0.000 0.443 99 I N -2.694 117.809 120.570 -0.111 0.000 2.756 99 I HA -0.097 4.073 4.170 0.001 0.000 0.262 99 I C 1.950 177.999 176.117 -0.114 0.000 1.225 99 I CA 1.991 63.217 61.300 -0.123 0.000 1.472 99 I CB -0.361 37.485 38.000 -0.255 0.000 1.094 99 I HN 0.490 nan 8.210 nan 0.000 0.454 100 E N 1.900 122.033 120.200 -0.111 0.000 2.028 100 E HA -0.155 4.195 4.350 0.001 0.000 0.191 100 E C 2.274 178.831 176.600 -0.071 0.000 0.988 100 E CA 1.279 57.630 56.400 -0.081 0.000 0.799 100 E CB -0.074 29.583 29.700 -0.071 0.000 0.755 100 E HN 0.628 nan 8.360 nan 0.000 0.447 101 L N -0.223 120.958 121.223 -0.069 0.000 2.275 101 L HA 0.026 4.367 4.340 0.001 0.000 0.215 101 L C 0.912 177.723 176.870 -0.099 0.000 1.119 101 L CA 0.574 55.371 54.840 -0.072 0.000 0.790 101 L CB -0.326 41.696 42.059 -0.062 0.000 0.919 101 L HN 0.352 nan 8.230 nan 0.000 0.443 102 G N 0.604 109.332 108.800 -0.119 0.000 2.897 102 G HA2 -0.109 3.851 3.960 0.001 0.000 0.436 102 G HA3 -0.109 3.851 3.960 0.001 0.000 0.436 102 G C -0.753 173.967 174.900 -0.299 0.000 1.079 102 G CA -0.580 44.407 45.100 -0.188 0.000 1.090 102 G HN -0.055 nan 8.290 nan 0.000 0.480 103 V N 3.718 123.449 119.914 -0.304 0.000 2.630 103 V HA 0.575 4.695 4.120 0.001 0.000 0.305 103 V C 1.012 176.856 176.094 -0.415 0.000 1.046 103 V CA -0.864 61.205 62.300 -0.384 0.000 0.934 103 V CB 1.893 33.387 31.823 -0.549 0.000 1.003 103 V HN 0.704 nan 8.190 nan 0.000 0.451 104 H N 2.865 121.915 119.070 -0.035 0.000 2.648 104 H HA 0.415 4.971 4.556 0.001 0.000 0.265 104 H C -0.232 175.152 175.328 0.093 0.000 0.961 104 H CA 0.278 56.397 56.048 0.119 0.000 1.185 104 H CB 1.430 31.382 29.762 0.317 0.000 1.449 104 H HN 0.317 nan 8.280 nan 0.000 0.523 105 L N -0.250 120.991 121.223 0.030 0.000 2.700 105 L HA 0.307 4.648 4.340 0.001 0.000 0.255 105 L C -2.186 174.581 176.870 -0.171 0.000 0.933 105 L CA -0.626 54.238 54.840 0.039 0.000 0.920 105 L CB 1.463 43.590 42.059 0.113 0.000 1.472 105 L HN -0.214 nan 8.230 nan 0.000 0.426 106 F N 5.410 125.431 119.950 0.119 0.000 2.402 106 F HA 0.619 5.146 4.527 0.000 0.000 0.355 106 F C -0.260 175.575 175.800 0.057 0.000 1.123 106 F CA -0.399 57.657 58.000 0.093 0.000 1.021 106 F CB 1.732 40.811 39.000 0.131 0.000 1.160 106 F HN 0.282 nan 8.300 nan 0.000 0.451 107 L N 7.544 128.863 121.223 0.159 0.000 2.599 107 L HA 0.458 4.798 4.340 0.001 0.000 0.241 107 L C -2.273 174.654 176.870 0.095 0.000 1.207 107 L CA -2.551 52.356 54.840 0.112 0.000 0.987 107 L CB 0.068 42.175 42.059 0.079 0.000 1.318 107 L HN 0.189 nan 8.230 nan 0.000 0.458 108 P HA 0.151 nan 4.420 nan 0.000 0.269 108 P C -0.396 176.931 177.300 0.044 0.000 1.209 108 P CA -0.020 63.106 63.100 0.043 0.000 0.776 108 P CB 0.397 32.109 31.700 0.021 0.000 0.876 109 K N 4.059 124.478 120.400 0.032 0.000 2.237 109 K HA 0.348 4.669 4.320 0.001 0.000 0.270 109 K C -1.520 175.086 176.600 0.009 0.000 1.015 109 K CA -1.469 54.838 56.287 0.033 0.000 0.949 109 K CB -1.451 31.067 32.500 0.028 0.000 0.976 109 K HN 0.551 nan 8.250 nan 0.000 0.472 110 P HA 0.233 nan 4.420 nan 0.000 0.271 110 P C -0.653 176.674 177.300 0.045 0.000 1.216 110 P CA -0.273 62.820 63.100 -0.011 0.000 0.771 110 P CB 0.252 31.921 31.700 -0.052 0.000 0.864 111 I N 2.744 123.383 120.570 0.114 0.000 2.496 111 I HA 0.020 4.191 4.170 0.001 0.000 0.285 111 I C 1.312 177.570 176.117 0.236 0.000 1.080 111 I CA -0.254 61.173 61.300 0.211 0.000 1.404 111 I CB 0.331 38.552 38.000 0.368 0.000 1.403 111 I HN 0.417 nan 8.210 nan 0.000 0.539 112 E N 8.405 128.699 120.200 0.157 0.000 1.924 112 E HA 0.177 4.527 4.350 0.001 0.000 0.261 112 E C -1.994 174.682 176.600 0.127 0.000 1.088 112 E CA -1.721 54.757 56.400 0.130 0.000 0.909 112 E CB 0.235 29.980 29.700 0.075 0.000 1.112 112 E HN 0.435 nan 8.360 nan 0.000 0.425 113 P HA -0.316 nan 4.420 nan 0.000 0.222 113 P C 1.413 178.728 177.300 0.024 0.000 1.155 113 P CA 2.111 65.270 63.100 0.099 0.000 0.890 113 P CB 0.049 31.851 31.700 0.171 0.000 0.790 114 G N -0.134 108.688 108.800 0.036 0.000 2.446 114 G HA2 -0.330 3.630 3.960 0.001 0.000 0.217 114 G HA3 -0.330 3.630 3.960 0.001 0.000 0.217 114 G C 2.055 176.945 174.900 -0.017 0.000 1.168 114 G CA 1.915 47.017 45.100 0.004 0.000 0.771 114 G HN 0.483 nan 8.290 nan 0.000 0.551 115 R N -0.328 120.171 120.500 -0.002 0.000 2.092 115 R HA 0.319 4.660 4.340 0.001 0.000 0.231 115 R C 1.725 178.000 176.300 -0.043 0.000 1.119 115 R CA 1.157 57.246 56.100 -0.017 0.000 0.970 115 R CB -1.122 29.183 30.300 0.008 0.000 0.864 115 R HN 0.459 nan 8.270 nan 0.000 0.440 119 T N 2.432 116.844 114.554 -0.237 0.000 2.746 119 T HA -0.063 4.288 4.350 0.001 0.000 0.267 119 T C 1.937 176.260 174.700 -0.628 0.000 1.039 119 T CA 1.119 62.949 62.100 -0.450 0.000 1.142 119 T CB -0.129 68.510 68.868 -0.381 0.000 0.866 119 T HN 0.037 nan 8.240 nan 0.000 0.444 120 L N 0.839 121.858 121.223 -0.341 0.000 2.046 120 L HA -0.103 4.237 4.340 0.001 0.000 0.208 120 L C 2.924 179.692 176.870 -0.171 0.000 1.077 120 L CA 1.153 55.833 54.840 -0.266 0.000 0.747 120 L CB -0.559 41.221 42.059 -0.465 0.000 0.896 120 L HN 0.203 nan 8.230 nan 0.000 0.432 121 E N 0.290 120.432 120.200 -0.096 0.000 2.085 121 E HA -0.236 4.114 4.350 0.001 0.000 0.194 121 E C 1.768 178.155 176.600 -0.355 0.000 0.994 121 E CA 1.529 57.842 56.400 -0.145 0.000 0.801 121 E CB -0.321 29.286 29.700 -0.156 0.000 0.743 121 E HN 0.515 nan 8.360 nan 0.000 0.453 122 D N 0.071 120.292 120.400 -0.300 0.000 2.117 122 D HA -0.137 4.503 4.640 0.001 0.000 0.197 122 D C 1.750 177.920 176.300 -0.217 0.000 0.987 122 D CA 0.737 54.600 54.000 -0.228 0.000 0.829 122 D CB -0.392 40.194 40.800 -0.356 0.000 0.961 122 D HN 0.120 nan 8.370 nan 0.000 0.460 123 F N 1.167 120.961 119.950 -0.260 0.000 2.171 123 F HA -0.077 4.450 4.527 0.000 0.000 0.300 123 F C 2.301 178.007 175.800 -0.157 0.000 1.090 123 F CA 0.905 58.684 58.000 -0.368 0.000 1.293 123 F CB -0.643 38.114 39.000 -0.404 0.000 1.013 123 F HN 0.046 nan 8.300 nan 0.000 0.486 124 R N -0.891 119.656 120.500 0.077 0.000 2.093 124 R HA -0.099 4.241 4.340 0.001 0.000 0.224 124 R C 1.879 178.233 176.300 0.091 0.000 1.101 124 R CA 1.403 57.559 56.100 0.095 0.000 0.979 124 R CB -1.105 29.275 30.300 0.134 0.000 0.877 124 R HN 0.193 nan 8.270 nan 0.000 0.441 125 H N 1.431 120.536 119.070 0.058 0.000 2.353 125 H HA -0.071 4.486 4.556 0.001 0.000 0.298 125 H C 2.171 177.525 175.328 0.043 0.000 1.103 125 H CA 1.816 57.884 56.048 0.034 0.000 1.293 125 H CB -0.197 29.565 29.762 -0.000 0.000 1.372 125 H HN 0.235 nan 8.280 nan 0.000 0.501 126 I N 0.511 121.187 120.570 0.177 0.000 2.142 126 I HA -0.271 3.899 4.170 0.001 0.000 0.240 126 I C 2.687 178.897 176.117 0.156 0.000 1.078 126 I CA 1.342 62.729 61.300 0.145 0.000 1.343 126 I CB -0.291 37.786 38.000 0.128 0.000 1.046 126 I HN 0.139 nan 8.210 nan 0.000 0.405 127 K N 1.369 121.870 120.400 0.169 0.000 2.063 127 K HA -0.195 4.125 4.320 0.001 0.000 0.208 127 K C 2.192 178.861 176.600 0.115 0.000 1.048 127 K CA 1.482 57.858 56.287 0.149 0.000 0.928 127 K CB -0.103 32.485 32.500 0.147 0.000 0.713 127 K HN 0.255 nan 8.250 nan 0.000 0.442 128 L N 0.389 121.683 121.223 0.118 0.000 1.994 128 L HA -0.189 4.152 4.340 0.001 0.000 0.208 128 L C 2.674 179.595 176.870 0.085 0.000 1.071 128 L CA 1.248 56.148 54.840 0.099 0.000 0.745 128 L CB -0.752 41.377 42.059 0.116 0.000 0.892 128 L HN 0.313 nan 8.230 nan 0.000 0.431 129 A N 1.312 124.187 122.820 0.092 0.000 1.881 129 A HA -0.261 4.060 4.320 0.001 0.000 0.219 129 A C 1.806 179.426 177.584 0.061 0.000 1.215 129 A CA 2.451 54.530 52.037 0.069 0.000 0.648 129 A CB -0.625 18.417 19.000 0.071 0.000 0.832 129 A HN 0.584 nan 8.150 nan 0.000 0.455 130 K N -0.035 120.407 120.400 0.071 0.000 2.969 130 K HA 0.276 4.597 4.320 0.001 0.000 0.222 130 K C -0.593 176.041 176.600 0.056 0.000 1.172 130 K CA -0.450 55.873 56.287 0.059 0.000 1.192 130 K CB 0.314 32.852 32.500 0.063 0.000 1.111 130 K HN 0.301 nan 8.250 nan 0.000 0.457 131 E N 0.000 120.234 120.200 0.056 0.000 2.725 131 E HA 0.000 4.350 4.350 0.001 0.000 0.291 131 E CA 0.000 56.431 56.400 0.052 0.000 0.976 131 E CB 0.000 29.724 29.700 0.041 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440