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 1yoz_1_A DATA FIRST_RESID 9 DATA SEQUENCE GHMLYINSFL DRMGEIIRGE KSVEEADKLL DQKNIFEMFR SDCEEILNLY DATA SEQUENCE KSGKAEKEEV QRNFYLLKTY VVSQLSIHFE RLKEFAESKG XXXEKKLDPE DATA SEQUENCE VINEIALYID RVEKEV 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 9 G C 0.000 175.017 174.900 0.195 0.000 0.946 9 G CA 0.000 45.181 45.100 0.134 0.000 0.502 10 H N -0.953 118.132 119.070 0.025 0.000 3.651 10 H HA 0.194 4.760 4.556 0.017 0.000 0.269 10 H C 0.074 175.417 175.328 0.025 0.000 1.108 10 H CA 0.197 56.258 56.048 0.021 0.000 1.173 10 H CB -0.421 29.350 29.762 0.014 0.000 2.066 10 H HN 0.441 nan 8.280 nan 0.000 0.867 11 M N 0.467 119.909 119.600 -0.263 0.000 2.363 11 M HA 0.206 4.696 4.480 0.017 0.000 0.243 11 M C -0.028 176.234 176.300 -0.062 0.000 1.364 11 M CA -0.197 54.966 55.300 -0.228 0.000 1.104 11 M CB 1.160 33.564 32.600 -0.326 0.000 1.570 11 M HN 0.036 nan 8.290 nan 0.000 0.564 12 L N 1.466 122.672 121.223 -0.029 0.000 2.360 12 L HA 0.140 4.491 4.340 0.017 0.000 0.276 12 L C -1.381 175.561 176.870 0.119 0.000 1.121 12 L CA 0.366 55.218 54.840 0.020 0.000 0.845 12 L CB 0.160 42.218 42.059 -0.000 0.000 1.143 12 L HN 0.213 nan 8.230 nan 0.000 0.452 13 Y N 6.252 126.517 120.300 -0.058 0.000 2.477 13 Y HA 0.440 5.001 4.550 0.017 0.000 0.332 13 Y C -0.880 174.977 175.900 -0.072 0.000 1.151 13 Y CA -1.222 56.845 58.100 -0.055 0.000 1.349 13 Y CB 0.231 38.673 38.460 -0.030 0.000 1.108 13 Y HN 0.521 nan 8.280 nan 0.000 0.567 14 I N 4.681 125.129 120.570 -0.205 0.000 2.529 14 I HA 0.209 4.390 4.170 0.017 0.000 0.284 14 I C -0.016 175.793 176.117 -0.513 0.000 1.082 14 I CA 0.116 61.233 61.300 -0.305 0.000 1.406 14 I CB 0.719 38.610 38.000 -0.182 0.000 1.405 14 I HN 0.564 nan 8.210 nan 0.000 0.548 15 N N 3.799 122.157 118.700 -0.569 0.000 2.875 15 N HA 0.133 4.883 4.740 0.017 0.000 0.253 15 N C -0.215 175.031 175.510 -0.440 0.000 1.296 15 N CA -0.164 52.538 53.050 -0.581 0.000 0.816 15 N CB 1.445 39.410 38.487 -0.869 0.000 1.504 15 N HN 0.437 nan 8.380 nan 0.000 0.582 16 S N 1.760 117.232 115.700 -0.380 0.000 2.371 16 S HA -0.029 4.451 4.470 0.017 0.000 0.224 16 S C 1.457 175.915 174.600 -0.237 0.000 1.029 16 S CA 0.479 58.516 58.200 -0.272 0.000 0.978 16 S CB -0.241 62.825 63.200 -0.223 0.000 0.833 16 S HN 0.601 nan 8.310 nan 0.000 0.466 17 F N 2.468 122.159 119.950 -0.431 0.000 2.069 17 F HA -0.149 4.386 4.527 0.014 0.000 0.298 17 F C 1.989 177.709 175.800 -0.134 0.000 1.113 17 F CA 1.224 59.081 58.000 -0.238 0.000 1.214 17 F CB -0.547 38.358 39.000 -0.157 0.000 0.978 17 F HN 0.146 nan 8.300 nan 0.000 0.474 18 L N 0.918 122.084 121.223 -0.095 0.000 1.990 18 L HA -0.265 4.085 4.340 0.017 0.000 0.213 18 L C 1.974 178.706 176.870 -0.230 0.000 1.072 18 L CA 2.293 57.045 54.840 -0.146 0.000 0.755 18 L CB -1.272 40.609 42.059 -0.297 0.000 0.889 18 L HN 0.124 nan 8.230 nan 0.000 0.432 19 D N -0.754 119.499 120.400 -0.244 0.000 2.117 19 D HA -0.157 4.493 4.640 0.017 0.000 0.197 19 D C 2.347 178.515 176.300 -0.219 0.000 0.987 19 D CA 1.073 54.949 54.000 -0.207 0.000 0.829 19 D CB -0.136 40.548 40.800 -0.193 0.000 0.961 19 D HN 0.371 nan 8.370 nan 0.000 0.460 20 R N -0.006 120.338 120.500 -0.261 0.000 2.092 20 R HA -0.038 4.312 4.340 0.017 0.000 0.231 20 R C 2.323 178.430 176.300 -0.321 0.000 1.119 20 R CA 0.610 56.553 56.100 -0.262 0.000 0.970 20 R CB -0.343 29.803 30.300 -0.258 0.000 0.864 20 R HN 0.281 nan 8.270 nan 0.000 0.440 21 M N 0.036 119.364 119.600 -0.453 0.000 2.086 21 M HA -0.099 4.391 4.480 0.017 0.000 0.261 21 M C 2.052 178.152 176.300 -0.335 0.000 1.067 21 M CA 2.191 57.228 55.300 -0.439 0.000 1.116 21 M CB -0.398 31.903 32.600 -0.499 0.000 1.348 21 M HN 0.178 nan 8.290 nan 0.000 0.407 22 G N -0.024 108.611 108.800 -0.275 0.000 2.442 22 G HA2 -0.233 3.737 3.960 0.017 0.000 0.219 22 G HA3 -0.233 3.737 3.960 0.017 0.000 0.219 22 G C 1.207 175.990 174.900 -0.196 0.000 1.141 22 G CA 1.112 46.079 45.100 -0.221 0.000 0.763 22 G HN 0.627 nan 8.290 nan 0.000 0.554 23 E N -0.060 120.034 120.200 -0.176 0.000 2.085 23 E HA -0.106 4.254 4.350 0.017 0.000 0.194 23 E C 2.447 178.968 176.600 -0.132 0.000 0.994 23 E CA 0.876 57.195 56.400 -0.135 0.000 0.801 23 E CB -0.145 29.484 29.700 -0.118 0.000 0.743 23 E HN 0.523 nan 8.360 nan 0.000 0.453 24 I N 0.759 121.227 120.570 -0.169 0.000 2.233 24 I HA -0.217 3.964 4.170 0.017 0.000 0.243 24 I C 2.192 178.170 176.117 -0.232 0.000 1.093 24 I CA 0.650 61.870 61.300 -0.133 0.000 1.380 24 I CB -0.110 37.821 38.000 -0.114 0.000 1.067 24 I HN 0.125 nan 8.210 nan 0.000 0.413 25 I N 0.620 120.911 120.570 -0.464 0.000 2.315 25 I HA -0.219 3.961 4.170 0.017 0.000 0.248 25 I C 2.248 178.182 176.117 -0.304 0.000 1.117 25 I CA 1.429 62.303 61.300 -0.710 0.000 1.404 25 I CB -0.890 36.719 38.000 -0.652 0.000 1.071 25 I HN 0.265 nan 8.210 nan 0.000 0.419 26 R N 0.836 121.225 120.500 -0.185 0.000 2.339 26 R HA 0.041 4.391 4.340 0.017 0.000 0.199 26 R C 1.320 177.599 176.300 -0.034 0.000 1.018 26 R CA 0.638 56.684 56.100 -0.091 0.000 1.036 26 R CB -0.151 30.099 30.300 -0.083 0.000 0.899 26 R HN 0.530 nan 8.270 nan 0.000 0.473 27 G N 1.505 110.298 108.800 -0.011 0.000 2.160 27 G HA2 -0.306 3.664 3.960 0.017 0.000 0.251 27 G HA3 -0.306 3.664 3.960 0.017 0.000 0.251 27 G C 0.419 175.322 174.900 0.005 0.000 1.008 27 G CA 0.548 45.669 45.100 0.036 0.000 0.724 27 G HN 0.467 nan 8.290 nan 0.000 0.514 28 E N -0.624 119.563 120.200 -0.022 0.000 2.385 28 E HA 0.121 4.481 4.350 0.017 0.000 0.194 28 E C 1.153 177.739 176.600 -0.025 0.000 1.013 28 E CA 0.582 56.966 56.400 -0.027 0.000 0.866 28 E CB 0.292 29.967 29.700 -0.042 0.000 0.832 28 E HN 0.473 nan 8.360 nan 0.000 0.500 29 K N 0.477 120.863 120.400 -0.023 0.000 2.477 29 K HA 0.271 4.601 4.320 0.017 0.000 0.255 29 K C -0.726 175.876 176.600 0.003 0.000 0.952 29 K CA -0.577 55.698 56.287 -0.019 0.000 0.826 29 K CB 2.324 34.801 32.500 -0.037 0.000 1.331 29 K HN -0.131 nan 8.250 nan 0.000 0.437 30 S N 0.609 116.311 115.700 0.004 0.000 2.552 30 S HA -0.029 4.451 4.470 0.017 0.000 0.289 30 S C 1.262 175.881 174.600 0.032 0.000 1.304 30 S CA -0.291 57.917 58.200 0.015 0.000 1.063 30 S CB 0.750 63.952 63.200 0.003 0.000 0.848 30 S HN 0.459 nan 8.310 nan 0.000 0.499 31 V N 4.482 124.427 119.914 0.052 0.000 2.828 31 V HA -0.102 4.028 4.120 0.017 0.000 0.260 31 V C 2.297 178.408 176.094 0.028 0.000 1.101 31 V CA 2.436 64.779 62.300 0.073 0.000 1.123 31 V CB -0.855 30.987 31.823 0.032 0.000 0.704 31 V HN 1.033 nan 8.190 nan 0.000 0.493 32 E N -0.348 119.858 120.200 0.010 0.000 2.153 32 E HA -0.222 4.138 4.350 0.017 0.000 0.194 32 E C 2.054 178.657 176.600 0.005 0.000 0.988 32 E CA 1.215 57.616 56.400 0.003 0.000 0.811 32 E CB -0.007 29.693 29.700 -0.001 0.000 0.746 32 E HN 0.676 nan 8.360 nan 0.000 0.466 33 E N -0.145 120.058 120.200 0.004 0.000 2.333 33 E HA -0.174 4.186 4.350 0.017 0.000 0.198 33 E C 1.895 178.491 176.600 -0.006 0.000 1.007 33 E CA 0.679 57.076 56.400 -0.005 0.000 0.845 33 E CB -0.043 29.646 29.700 -0.017 0.000 0.766 33 E HN 0.320 nan 8.360 nan 0.000 0.507 34 A N 1.621 124.442 122.820 0.001 0.000 2.024 34 A HA -0.239 4.092 4.320 0.017 0.000 0.220 34 A C 1.876 179.458 177.584 -0.003 0.000 1.164 34 A CA 1.831 53.863 52.037 -0.009 0.000 0.643 34 A CB -0.402 18.607 19.000 0.014 0.000 0.806 34 A HN 0.183 nan 8.150 nan 0.000 0.451 35 D N -0.462 119.944 120.400 0.011 0.000 2.084 35 D HA -0.138 4.512 4.640 0.017 0.000 0.196 35 D C 1.935 178.265 176.300 0.049 0.000 0.985 35 D CA 1.364 55.379 54.000 0.025 0.000 0.826 35 D CB 0.040 40.854 40.800 0.022 0.000 0.978 35 D HN 0.147 nan 8.370 nan 0.000 0.456 36 K N 0.026 120.453 120.400 0.045 0.000 2.097 36 K HA -0.078 4.252 4.320 0.017 0.000 0.205 36 K C 2.101 178.758 176.600 0.095 0.000 1.050 36 K CA 0.314 56.639 56.287 0.062 0.000 0.938 36 K CB -0.742 31.784 32.500 0.043 0.000 0.718 36 K HN 0.232 nan 8.250 nan 0.000 0.442 37 L N 1.008 122.279 121.223 0.079 0.000 2.083 37 L HA -0.059 4.291 4.340 0.017 0.000 0.209 37 L C 1.723 178.739 176.870 0.244 0.000 1.083 37 L CA 1.392 56.311 54.840 0.132 0.000 0.752 37 L CB -0.295 41.770 42.059 0.010 0.000 0.899 37 L HN 0.053 nan 8.230 nan 0.000 0.433 38 L N -0.520 120.790 121.223 0.145 0.000 2.645 38 L HA 0.068 4.418 4.340 0.017 0.000 0.234 38 L C 0.280 177.392 176.870 0.404 0.000 1.165 38 L CA -0.046 54.886 54.840 0.154 0.000 0.944 38 L CB -0.515 41.413 42.059 -0.218 0.000 1.149 38 L HN 0.190 nan 8.230 nan 0.000 0.446 39 D N 1.230 121.811 120.400 0.302 0.000 2.347 39 D HA -0.003 4.647 4.640 0.017 0.000 0.235 39 D C 1.181 177.629 176.300 0.247 0.000 1.149 39 D CA -0.208 53.939 54.000 0.244 0.000 0.850 39 D CB 1.299 42.196 40.800 0.161 0.000 1.061 39 D HN 0.337 nan 8.370 nan 0.000 0.487 40 Q N 3.990 123.911 119.800 0.202 0.000 2.234 40 Q HA -0.221 4.130 4.340 0.017 0.000 0.206 40 Q C 1.455 177.559 176.000 0.173 0.000 0.980 40 Q CA 1.079 56.964 55.803 0.137 0.000 0.869 40 Q CB 0.025 28.776 28.738 0.022 0.000 0.912 40 Q HN 0.387 nan 8.270 nan 0.000 0.436 41 K N 0.553 121.043 120.400 0.150 0.000 2.057 41 K HA -0.130 4.200 4.320 0.017 0.000 0.206 41 K C 1.670 178.356 176.600 0.144 0.000 1.050 41 K CA 1.374 57.740 56.287 0.132 0.000 0.935 41 K CB 0.029 32.573 32.500 0.073 0.000 0.715 41 K HN 0.267 nan 8.250 nan 0.000 0.439 42 N N 1.210 119.997 118.700 0.146 0.000 2.188 42 N HA -0.123 4.628 4.740 0.017 0.000 0.184 42 N C 1.957 177.589 175.510 0.203 0.000 1.018 42 N CA 1.138 54.276 53.050 0.146 0.000 0.858 42 N CB -0.177 38.390 38.487 0.134 0.000 0.989 42 N HN 0.269 nan 8.380 nan 0.000 0.426 43 I N 0.286 121.010 120.570 0.256 0.000 2.142 43 I HA -0.276 3.904 4.170 0.017 0.000 0.240 43 I C 2.111 178.458 176.117 0.383 0.000 1.078 43 I CA 0.929 62.413 61.300 0.306 0.000 1.343 43 I CB -0.336 37.802 38.000 0.229 0.000 1.046 43 I HN -0.041 nan 8.210 nan 0.000 0.405 44 F N 2.133 122.158 119.950 0.126 0.000 2.091 44 F HA -0.300 4.236 4.527 0.014 0.000 0.299 44 F C 2.529 178.351 175.800 0.037 0.000 1.103 44 F CA 2.240 60.277 58.000 0.061 0.000 1.228 44 F CB -0.616 38.374 39.000 -0.017 0.000 0.984 44 F HN 0.076 nan 8.300 nan 0.000 0.477 45 E N -0.068 120.288 120.200 0.260 0.000 2.110 45 E HA -0.231 4.129 4.350 0.017 0.000 0.193 45 E C 2.369 179.033 176.600 0.106 0.000 0.988 45 E CA 1.575 58.036 56.400 0.102 0.000 0.804 45 E CB -0.422 29.305 29.700 0.044 0.000 0.745 45 E HN 0.474 nan 8.360 nan 0.000 0.458 46 M N -0.943 118.729 119.600 0.121 0.000 2.080 46 M HA -0.153 4.337 4.480 0.017 0.000 0.260 46 M C 1.698 177.970 176.300 -0.046 0.000 1.068 46 M CA 1.511 56.815 55.300 0.006 0.000 1.109 46 M CB -0.281 32.291 32.600 -0.046 0.000 1.342 46 M HN 0.155 nan 8.290 nan 0.000 0.405 47 F N -0.126 119.870 119.950 0.078 0.000 2.171 47 F HA -0.171 4.365 4.527 0.015 0.000 0.300 47 F C 2.494 178.334 175.800 0.067 0.000 1.090 47 F CA 1.329 59.370 58.000 0.069 0.000 1.293 47 F CB -0.469 38.553 39.000 0.037 0.000 1.013 47 F HN 0.053 nan 8.300 nan 0.000 0.486 48 R N -0.635 119.956 120.500 0.151 0.000 2.083 48 R HA -0.179 4.171 4.340 0.017 0.000 0.237 48 R C 2.529 178.912 176.300 0.137 0.000 1.137 48 R CA 1.630 57.719 56.100 -0.017 0.000 0.951 48 R CB -1.027 29.154 30.300 -0.199 0.000 0.851 48 R HN 0.217 nan 8.270 nan 0.000 0.434 49 S N 0.817 116.568 115.700 0.085 0.000 2.359 49 S HA -0.175 4.305 4.470 0.017 0.000 0.224 49 S C 1.349 175.994 174.600 0.075 0.000 1.035 49 S CA 1.742 59.984 58.200 0.070 0.000 1.018 49 S CB -0.267 62.947 63.200 0.025 0.000 0.876 49 S HN 0.208 nan 8.310 nan 0.000 0.448 50 D N 0.832 121.261 120.400 0.049 0.000 2.106 50 D HA -0.114 4.536 4.640 0.017 0.000 0.191 50 D C 2.215 178.593 176.300 0.130 0.000 0.997 50 D CA 1.510 55.530 54.000 0.033 0.000 0.834 50 D CB -0.963 39.827 40.800 -0.017 0.000 0.956 50 D HN 0.450 nan 8.370 nan 0.000 0.448 51 C N 0.632 120.106 119.300 0.290 0.000 2.413 51 C HA -0.115 4.355 4.460 0.017 0.000 0.276 51 C C 2.583 177.792 174.990 0.366 0.000 1.248 51 C CA 0.552 59.856 59.018 0.477 0.000 1.742 51 C CB -0.827 27.307 27.740 0.655 0.000 2.017 51 C HN 0.431 nan 8.230 nan 0.000 0.481 52 E N 0.519 120.882 120.200 0.272 0.000 2.072 52 E HA -0.227 4.133 4.350 0.017 0.000 0.191 52 E C 2.202 178.891 176.600 0.149 0.000 0.985 52 E CA 1.055 57.579 56.400 0.206 0.000 0.801 52 E CB -0.193 29.605 29.700 0.163 0.000 0.750 52 E HN 0.699 nan 8.360 nan 0.000 0.452 53 E N 0.358 120.619 120.200 0.102 0.000 2.072 53 E HA -0.183 4.177 4.350 0.017 0.000 0.191 53 E C 2.163 178.789 176.600 0.044 0.000 0.985 53 E CA 1.042 57.474 56.400 0.054 0.000 0.801 53 E CB -0.058 29.650 29.700 0.013 0.000 0.750 53 E HN 0.301 nan 8.360 nan 0.000 0.452 54 I N 0.871 121.449 120.570 0.014 0.000 2.179 54 I HA -0.262 3.919 4.170 0.017 0.000 0.242 54 I C 2.605 178.761 176.117 0.065 0.000 1.088 54 I CA 0.597 61.853 61.300 -0.074 0.000 1.357 54 I CB -0.265 37.494 38.000 -0.402 0.000 1.051 54 I HN 0.234 nan 8.210 nan 0.000 0.409 55 L N 1.188 122.532 121.223 0.203 0.000 2.042 55 L HA -0.226 4.124 4.340 0.017 0.000 0.210 55 L C 2.189 179.210 176.870 0.251 0.000 1.076 55 L CA 1.945 56.965 54.840 0.300 0.000 0.749 55 L CB -0.820 41.426 42.059 0.312 0.000 0.893 55 L HN 0.206 nan 8.230 nan 0.000 0.432 56 N N -0.144 118.654 118.700 0.163 0.000 2.104 56 N HA -0.199 4.551 4.740 0.017 0.000 0.190 56 N C 1.931 177.494 175.510 0.088 0.000 1.024 56 N CA 1.836 54.953 53.050 0.111 0.000 0.853 56 N CB -0.488 38.044 38.487 0.075 0.000 1.008 56 N HN 0.404 nan 8.380 nan 0.000 0.424 57 L N -0.273 121.002 121.223 0.086 0.000 2.042 57 L HA -0.234 4.116 4.340 0.017 0.000 0.210 57 L C 2.372 179.297 176.870 0.092 0.000 1.076 57 L CA 1.382 56.261 54.840 0.066 0.000 0.749 57 L CB -0.552 41.534 42.059 0.046 0.000 0.893 57 L HN 0.202 nan 8.230 nan 0.000 0.432 58 Y N 0.981 121.306 120.300 0.041 0.000 2.133 58 Y HA -0.255 4.305 4.550 0.017 0.000 0.287 58 Y C 2.552 178.481 175.900 0.047 0.000 1.134 58 Y CA 1.590 59.722 58.100 0.053 0.000 1.133 58 Y CB -0.163 38.351 38.460 0.090 0.000 0.987 58 Y HN -0.043 nan 8.280 nan 0.000 0.502 59 K N 0.028 120.390 120.400 -0.064 0.000 2.063 59 K HA -0.154 4.176 4.320 0.017 0.000 0.208 59 K C 2.125 178.629 176.600 -0.160 0.000 1.048 59 K CA 1.798 57.991 56.287 -0.156 0.000 0.928 59 K CB -0.365 32.160 32.500 0.041 0.000 0.713 59 K HN 0.470 nan 8.250 nan 0.000 0.442 60 S N -0.575 115.076 115.700 -0.082 0.000 2.603 60 S HA 0.097 4.577 4.470 0.017 0.000 0.220 60 S C 1.394 175.948 174.600 -0.077 0.000 0.967 60 S CA 0.366 58.529 58.200 -0.061 0.000 0.920 60 S CB 0.193 63.379 63.200 -0.022 0.000 0.773 60 S HN 0.459 nan 8.310 nan 0.000 0.529 61 G N 1.685 110.412 108.800 -0.122 0.000 2.175 61 G HA2 -0.351 3.619 3.960 0.017 0.000 0.265 61 G HA3 -0.351 3.619 3.960 0.017 0.000 0.265 61 G C 0.802 175.678 174.900 -0.039 0.000 0.979 61 G CA 0.766 45.808 45.100 -0.095 0.000 0.663 61 G HN 0.575 nan 8.290 nan 0.000 0.533 62 K N -0.046 120.340 120.400 -0.022 0.000 2.155 62 K HA 0.369 4.700 4.320 0.017 0.000 0.203 62 K C 1.325 177.929 176.600 0.007 0.000 1.052 62 K CA 1.166 57.449 56.287 -0.006 0.000 0.948 62 K CB 0.114 32.613 32.500 -0.002 0.000 0.728 62 K HN 0.702 nan 8.250 nan 0.000 0.448 63 A N 1.535 124.370 122.820 0.024 0.000 2.356 63 A HA 0.295 4.625 4.320 0.017 0.000 0.310 63 A C -0.937 176.692 177.584 0.075 0.000 1.075 63 A CA -0.751 51.312 52.037 0.042 0.000 0.746 63 A CB 0.877 19.904 19.000 0.045 0.000 1.221 63 A HN 0.081 nan 8.150 nan 0.000 0.443 64 E N 1.149 121.392 120.200 0.072 0.000 2.418 64 E HA 0.015 4.375 4.350 0.017 0.000 0.261 64 E C 0.812 177.512 176.600 0.167 0.000 1.070 64 E CA -0.099 56.363 56.400 0.103 0.000 0.931 64 E CB 0.964 30.711 29.700 0.077 0.000 0.954 64 E HN 0.727 nan 8.360 nan 0.000 0.439 65 K N 2.427 122.968 120.400 0.235 0.000 2.074 65 K HA -0.280 4.050 4.320 0.017 0.000 0.209 65 K C 1.376 178.057 176.600 0.134 0.000 1.048 65 K CA 1.854 58.296 56.287 0.258 0.000 0.926 65 K CB 0.065 32.729 32.500 0.273 0.000 0.713 65 K HN 0.469 nan 8.250 nan 0.000 0.444 66 E N -0.117 120.146 120.200 0.106 0.000 2.153 66 E HA -0.157 4.203 4.350 0.017 0.000 0.194 66 E C 1.969 178.616 176.600 0.079 0.000 0.988 66 E CA 0.852 57.300 56.400 0.080 0.000 0.811 66 E CB 0.138 29.880 29.700 0.070 0.000 0.746 66 E HN 0.351 nan 8.360 nan 0.000 0.466 67 E N 0.182 120.428 120.200 0.077 0.000 2.112 67 E HA -0.118 4.242 4.350 0.017 0.000 0.190 67 E C 2.450 179.078 176.600 0.047 0.000 0.979 67 E CA 1.144 57.577 56.400 0.055 0.000 0.814 67 E CB -0.113 29.608 29.700 0.034 0.000 0.762 67 E HN 0.291 nan 8.360 nan 0.000 0.460 68 V N -0.641 119.310 119.914 0.062 0.000 2.515 68 V HA -0.210 3.921 4.120 0.017 0.000 0.250 68 V C 2.018 178.153 176.094 0.069 0.000 1.058 68 V CA 1.438 63.745 62.300 0.013 0.000 1.064 68 V CB -0.651 31.211 31.823 0.066 0.000 0.675 68 V HN 0.087 nan 8.190 nan 0.000 0.461 69 Q N 0.081 119.960 119.800 0.133 0.000 2.119 69 Q HA -0.133 4.217 4.340 0.017 0.000 0.201 69 Q C 2.549 178.669 176.000 0.200 0.000 0.972 69 Q CA 1.712 57.631 55.803 0.193 0.000 0.847 69 Q CB -0.348 28.455 28.738 0.109 0.000 0.903 69 Q HN 0.618 nan 8.270 nan 0.000 0.433 70 R N 1.015 121.596 120.500 0.135 0.000 2.081 70 R HA -0.150 4.200 4.340 0.017 0.000 0.235 70 R C 1.826 178.232 176.300 0.176 0.000 1.131 70 R CA 1.350 57.540 56.100 0.151 0.000 0.960 70 R CB -0.224 30.135 30.300 0.098 0.000 0.856 70 R HN 0.229 nan 8.270 nan 0.000 0.436 71 N N 0.298 119.060 118.700 0.103 0.000 2.166 71 N HA -0.154 4.596 4.740 0.017 0.000 0.186 71 N C 1.623 177.206 175.510 0.121 0.000 1.019 71 N CA 1.272 54.377 53.050 0.092 0.000 0.856 71 N CB -0.310 38.139 38.487 -0.063 0.000 0.993 71 N HN 0.091 nan 8.380 nan 0.000 0.426 72 F N -0.084 119.973 119.950 0.178 0.000 2.146 72 F HA -0.068 4.468 4.527 0.016 0.000 0.298 72 F C 2.203 178.108 175.800 0.175 0.000 1.096 72 F CA 0.716 58.815 58.000 0.165 0.000 1.275 72 F CB -1.104 37.966 39.000 0.117 0.000 1.008 72 F HN 0.089 nan 8.300 nan 0.000 0.480 73 Y N 0.519 120.967 120.300 0.247 0.000 2.181 73 Y HA -0.212 4.349 4.550 0.018 0.000 0.288 73 Y C 2.112 178.087 175.900 0.124 0.000 1.146 73 Y CA 1.540 59.726 58.100 0.143 0.000 1.164 73 Y CB -0.568 37.944 38.460 0.087 0.000 0.982 73 Y HN -0.012 nan 8.280 nan 0.000 0.515 74 L N -1.031 120.244 121.223 0.087 0.000 2.056 74 L HA -0.198 4.152 4.340 0.017 0.000 0.207 74 L C 2.357 179.321 176.870 0.157 0.000 1.078 74 L CA 0.954 55.764 54.840 -0.049 0.000 0.749 74 L CB -0.665 41.244 42.059 -0.249 0.000 0.901 74 L HN 0.295 nan 8.230 nan 0.000 0.433 75 L N 0.221 121.642 121.223 0.329 0.000 2.027 75 L HA -0.219 4.132 4.340 0.017 0.000 0.206 75 L C 2.607 179.640 176.870 0.272 0.000 1.074 75 L CA 1.789 56.882 54.840 0.422 0.000 0.745 75 L CB -0.606 41.702 42.059 0.416 0.000 0.898 75 L HN 0.110 nan 8.230 nan 0.000 0.433 76 K N -1.379 119.116 120.400 0.158 0.000 2.032 76 K HA -0.187 4.144 4.320 0.017 0.000 0.209 76 K C 1.872 178.426 176.600 -0.077 0.000 1.048 76 K CA 2.033 58.330 56.287 0.017 0.000 0.927 76 K CB -0.191 32.315 32.500 0.011 0.000 0.712 76 K HN 0.381 nan 8.250 nan 0.000 0.441 77 T N 0.232 114.689 114.554 -0.162 0.000 2.788 77 T HA -0.176 4.184 4.350 0.017 0.000 0.268 77 T C 1.457 176.102 174.700 -0.091 0.000 1.044 77 T CA 1.356 63.331 62.100 -0.207 0.000 1.139 77 T CB -0.421 68.209 68.868 -0.397 0.000 0.867 77 T HN 0.345 nan 8.240 nan 0.000 0.454 78 Y N 1.899 122.161 120.300 -0.063 0.000 2.097 78 Y HA -0.199 4.361 4.550 0.016 0.000 0.282 78 Y C 2.318 178.170 175.900 -0.080 0.000 1.152 78 Y CA 1.009 59.111 58.100 0.003 0.000 1.136 78 Y CB -0.687 37.900 38.460 0.211 0.000 0.975 78 Y HN -0.034 nan 8.280 nan 0.000 0.498 79 V N -0.891 118.955 119.914 -0.112 0.000 2.287 79 V HA -0.327 3.803 4.120 0.017 0.000 0.248 79 V C 2.329 178.208 176.094 -0.358 0.000 1.053 79 V CA 1.877 63.961 62.300 -0.360 0.000 1.027 79 V CB -0.841 30.706 31.823 -0.460 0.000 0.646 79 V HN 0.370 nan 8.190 nan 0.000 0.447 80 V N -0.641 119.117 119.914 -0.261 0.000 2.307 80 V HA -0.176 3.954 4.120 0.017 0.000 0.245 80 V C 2.375 178.336 176.094 -0.223 0.000 1.045 80 V CA 2.383 64.553 62.300 -0.218 0.000 1.024 80 V CB -0.335 31.391 31.823 -0.162 0.000 0.651 80 V HN 0.536 nan 8.190 nan 0.000 0.449 81 S N -1.814 113.743 115.700 -0.239 0.000 2.492 81 S HA -0.001 4.479 4.470 0.017 0.000 0.218 81 S C 1.791 176.216 174.600 -0.292 0.000 1.016 81 S CA 0.432 58.502 58.200 -0.217 0.000 0.916 81 S CB 0.347 63.450 63.200 -0.161 0.000 0.791 81 S HN 0.497 nan 8.310 nan 0.000 0.513 82 Q N -0.128 119.375 119.800 -0.495 0.000 2.254 82 Q HA 0.379 4.730 4.340 0.017 0.000 0.259 82 Q C 1.534 177.078 176.000 -0.760 0.000 0.815 82 Q CA -0.032 55.367 55.803 -0.674 0.000 0.961 82 Q CB -0.165 28.057 28.738 -0.860 0.000 1.140 82 Q HN 0.321 nan 8.270 nan 0.000 0.502 83 L N 0.259 121.005 121.223 -0.795 0.000 2.042 83 L HA -0.096 4.254 4.340 0.017 0.000 0.210 83 L C 2.061 178.830 176.870 -0.169 0.000 1.076 83 L CA 2.409 56.948 54.840 -0.502 0.000 0.749 83 L CB -1.009 40.773 42.059 -0.462 0.000 0.893 83 L HN 0.267 nan 8.230 nan 0.000 0.432 84 S N -0.964 114.623 115.700 -0.188 0.000 2.382 84 S HA -0.153 4.327 4.470 0.017 0.000 0.228 84 S C 2.025 176.657 174.600 0.053 0.000 1.027 84 S CA 1.605 59.760 58.200 -0.075 0.000 0.991 84 S CB -0.438 62.691 63.200 -0.118 0.000 0.823 84 S HN 0.485 nan 8.310 nan 0.000 0.469 85 I N 0.542 121.120 120.570 0.012 0.000 2.233 85 I HA -0.111 4.069 4.170 0.017 0.000 0.243 85 I C 2.368 178.641 176.117 0.259 0.000 1.093 85 I CA 1.386 62.746 61.300 0.099 0.000 1.380 85 I CB -0.433 37.594 38.000 0.045 0.000 1.067 85 I HN 0.423 nan 8.210 nan 0.000 0.413 86 H N -0.567 118.589 119.070 0.145 0.000 2.321 86 H HA -0.236 4.330 4.556 0.016 0.000 0.300 86 H C 2.201 177.720 175.328 0.318 0.000 1.087 86 H CA 1.672 57.871 56.048 0.251 0.000 1.319 86 H CB -0.124 29.886 29.762 0.414 0.000 1.379 86 H HN 0.266 nan 8.280 nan 0.000 0.501 87 F N 1.996 122.153 119.950 0.345 0.000 2.091 87 F HA -0.281 4.252 4.527 0.010 0.000 0.299 87 F C 2.548 178.462 175.800 0.191 0.000 1.103 87 F CA 1.876 60.048 58.000 0.286 0.000 1.228 87 F CB 0.041 39.129 39.000 0.146 0.000 0.984 87 F HN 0.054 nan 8.300 nan 0.000 0.477 88 E N 0.492 120.925 120.200 0.389 0.000 2.072 88 E HA -0.161 4.199 4.350 0.017 0.000 0.191 88 E C 2.335 179.017 176.600 0.137 0.000 0.985 88 E CA 1.396 57.947 56.400 0.252 0.000 0.801 88 E CB -0.295 29.535 29.700 0.217 0.000 0.750 88 E HN 0.325 nan 8.360 nan 0.000 0.452 89 R N -0.347 120.241 120.500 0.146 0.000 2.094 89 R HA -0.180 4.170 4.340 0.017 0.000 0.239 89 R C 2.412 178.760 176.300 0.080 0.000 1.137 89 R CA 1.655 57.817 56.100 0.104 0.000 0.943 89 R CB -0.679 29.672 30.300 0.086 0.000 0.850 89 R HN 0.248 nan 8.270 nan 0.000 0.433 90 L N 1.545 122.789 121.223 0.036 0.000 2.093 90 L HA -0.141 4.209 4.340 0.017 0.000 0.208 90 L C 2.253 179.129 176.870 0.009 0.000 1.085 90 L CA 1.801 56.642 54.840 0.003 0.000 0.755 90 L CB -0.428 41.584 42.059 -0.079 0.000 0.904 90 L HN 0.005 nan 8.230 nan 0.000 0.435 91 K N -0.381 119.959 120.400 -0.099 0.000 2.063 91 K HA -0.221 4.110 4.320 0.017 0.000 0.208 91 K C 1.950 178.558 176.600 0.014 0.000 1.048 91 K CA 2.032 58.263 56.287 -0.094 0.000 0.928 91 K CB -0.153 32.276 32.500 -0.118 0.000 0.713 91 K HN 0.494 nan 8.250 nan 0.000 0.442 92 E N -0.425 119.809 120.200 0.056 0.000 2.072 92 E HA -0.161 4.199 4.350 0.017 0.000 0.190 92 E C 1.806 178.451 176.600 0.075 0.000 0.982 92 E CA 1.021 57.459 56.400 0.063 0.000 0.803 92 E CB -0.208 29.535 29.700 0.072 0.000 0.755 92 E HN 0.309 nan 8.360 nan 0.000 0.453 93 F N 1.846 121.779 119.950 -0.030 0.000 2.063 93 F HA -0.321 4.215 4.527 0.016 0.000 0.298 93 F C 2.176 177.952 175.800 -0.039 0.000 1.109 93 F CA 1.891 59.869 58.000 -0.036 0.000 1.212 93 F CB -0.431 38.539 39.000 -0.050 0.000 0.973 93 F HN -0.030 nan 8.300 nan 0.000 0.480 94 A N -0.173 122.662 122.820 0.024 0.000 1.877 94 A HA -0.195 4.135 4.320 0.017 0.000 0.216 94 A C 2.151 179.661 177.584 -0.125 0.000 1.186 94 A CA 1.842 53.827 52.037 -0.087 0.000 0.620 94 A CB -0.998 18.010 19.000 0.013 0.000 0.822 94 A HN 0.574 nan 8.150 nan 0.000 0.443 95 E N 0.378 120.537 120.200 -0.068 0.000 2.051 95 E HA -0.134 4.226 4.350 0.017 0.000 0.192 95 E C 1.892 178.445 176.600 -0.077 0.000 0.991 95 E CA 1.328 57.696 56.400 -0.053 0.000 0.799 95 E CB -0.220 29.468 29.700 -0.020 0.000 0.748 95 E HN 0.731 nan 8.360 nan 0.000 0.449 96 S N 0.277 115.921 115.700 -0.094 0.000 2.872 96 S HA -0.057 4.423 4.470 0.017 0.000 0.240 96 S C 0.856 175.356 174.600 -0.166 0.000 0.983 96 S CA 0.720 58.854 58.200 -0.110 0.000 1.012 96 S CB -0.151 62.989 63.200 -0.100 0.000 0.797 96 S HN 0.116 nan 8.310 nan 0.000 0.540 97 K N -0.057 120.240 120.400 -0.171 0.000 2.614 97 K HA 0.368 4.698 4.320 0.017 0.000 0.190 97 K C 0.683 177.214 176.600 -0.114 0.000 1.255 97 K CA 0.182 56.366 56.287 -0.172 0.000 1.099 97 K CB 0.960 33.297 32.500 -0.272 0.000 1.023 97 K HN 0.410 nan 8.250 nan 0.000 0.576 103 K N 1.396 121.873 120.400 0.128 0.000 2.177 103 K HA 0.647 4.977 4.320 0.017 0.000 0.238 103 K C -0.005 176.757 176.600 0.270 0.000 1.015 103 K CA -0.644 55.740 56.287 0.162 0.000 0.922 103 K CB 2.109 34.708 32.500 0.166 0.000 1.127 103 K HN 0.066 nan 8.250 nan 0.000 0.469 104 K N -0.168 120.355 120.400 0.204 0.000 2.197 104 K HA 0.488 4.818 4.320 0.017 0.000 0.247 104 K C -1.910 174.540 176.600 -0.251 0.000 1.077 104 K CA -0.976 55.388 56.287 0.128 0.000 0.882 104 K CB 1.271 33.810 32.500 0.065 0.000 1.396 104 K HN 0.519 nan 8.250 nan 0.000 0.482 105 L N 1.858 122.666 121.223 -0.691 0.000 2.343 105 L HA 0.488 4.839 4.340 0.017 0.000 0.278 105 L C -1.556 175.085 176.870 -0.383 0.000 0.996 105 L CA -0.197 54.218 54.840 -0.709 0.000 0.831 105 L CB 1.347 42.620 42.059 -1.311 0.000 1.232 105 L HN 0.571 nan 8.230 nan 0.000 0.413 106 D N 7.051 127.313 120.400 -0.231 0.000 2.351 106 D HA 0.190 4.840 4.640 0.017 0.000 0.251 106 D C -1.737 174.462 176.300 -0.168 0.000 1.137 106 D CA -1.310 52.598 54.000 -0.154 0.000 0.879 106 D CB 1.530 42.275 40.800 -0.092 0.000 1.181 106 D HN 0.398 nan 8.370 nan 0.000 0.448 107 P HA -0.164 nan 4.420 nan 0.000 0.217 107 P C 0.941 178.160 177.300 -0.135 0.000 1.148 107 P CA 1.219 64.233 63.100 -0.143 0.000 0.834 107 P CB 0.388 32.024 31.700 -0.108 0.000 0.783 108 E N -1.030 119.108 120.200 -0.104 0.000 2.152 108 E HA -0.078 4.283 4.350 0.017 0.000 0.192 108 E C 1.905 178.450 176.600 -0.091 0.000 0.983 108 E CA 0.588 56.939 56.400 -0.082 0.000 0.818 108 E CB -0.402 29.269 29.700 -0.048 0.000 0.758 108 E HN 0.040 nan 8.360 nan 0.000 0.467 109 V N 1.372 121.222 119.914 -0.106 0.000 2.358 109 V HA -0.254 3.876 4.120 0.017 0.000 0.246 109 V C 2.162 178.071 176.094 -0.309 0.000 1.047 109 V CA 1.420 63.636 62.300 -0.140 0.000 1.035 109 V CB -0.364 31.405 31.823 -0.088 0.000 0.658 109 V HN 0.304 nan 8.190 nan 0.000 0.452 110 I N 0.549 120.943 120.570 -0.294 0.000 2.194 110 I HA -0.324 3.857 4.170 0.017 0.000 0.246 110 I C 2.504 178.426 176.117 -0.324 0.000 1.093 110 I CA 2.072 63.162 61.300 -0.350 0.000 1.355 110 I CB -0.648 37.174 38.000 -0.296 0.000 1.046 110 I HN 0.469 nan 8.210 nan 0.000 0.413 111 N N 0.750 119.313 118.700 -0.229 0.000 2.120 111 N HA -0.211 4.539 4.740 0.017 0.000 0.188 111 N C 1.748 177.156 175.510 -0.170 0.000 1.024 111 N CA 1.214 54.160 53.050 -0.172 0.000 0.852 111 N CB 0.129 38.549 38.487 -0.111 0.000 1.003 111 N HN 0.337 nan 8.380 nan 0.000 0.424 112 E N 0.845 120.930 120.200 -0.192 0.000 2.106 112 E HA -0.110 4.250 4.350 0.017 0.000 0.192 112 E C 2.179 178.589 176.600 -0.317 0.000 0.984 112 E CA 0.526 56.851 56.400 -0.126 0.000 0.806 112 E CB -0.132 29.581 29.700 0.023 0.000 0.750 112 E HN 0.537 nan 8.360 nan 0.000 0.458 113 I N 1.216 121.355 120.570 -0.717 0.000 2.179 113 I HA -0.254 3.926 4.170 0.017 0.000 0.242 113 I C 2.571 178.514 176.117 -0.291 0.000 1.088 113 I CA 1.140 62.002 61.300 -0.729 0.000 1.357 113 I CB -0.397 37.074 38.000 -0.881 0.000 1.051 113 I HN -0.012 nan 8.210 nan 0.000 0.409 114 A N 0.913 123.573 122.820 -0.267 0.000 1.908 114 A HA -0.181 4.149 4.320 0.017 0.000 0.218 114 A C 2.338 179.887 177.584 -0.058 0.000 1.181 114 A CA 1.507 53.456 52.037 -0.147 0.000 0.627 114 A CB -0.899 18.008 19.000 -0.156 0.000 0.818 114 A HN 0.391 nan 8.150 nan 0.000 0.445 115 L N -2.362 118.837 121.223 -0.039 0.000 2.046 115 L HA -0.212 4.138 4.340 0.017 0.000 0.208 115 L C 2.596 179.494 176.870 0.047 0.000 1.077 115 L CA 1.963 56.806 54.840 0.006 0.000 0.747 115 L CB -0.598 41.478 42.059 0.029 0.000 0.896 115 L HN 0.622 nan 8.230 nan 0.000 0.432 116 Y N 0.557 120.860 120.300 0.006 0.000 2.181 116 Y HA -0.246 4.315 4.550 0.019 0.000 0.288 116 Y C 2.419 178.330 175.900 0.019 0.000 1.146 116 Y CA 1.576 59.718 58.100 0.070 0.000 1.164 116 Y CB -0.036 38.554 38.460 0.217 0.000 0.982 116 Y HN 0.015 nan 8.280 nan 0.000 0.515 117 I N -0.039 120.654 120.570 0.205 0.000 2.226 117 I HA -0.317 3.863 4.170 0.017 0.000 0.245 117 I C 1.988 178.020 176.117 -0.143 0.000 1.100 117 I CA 1.477 62.829 61.300 0.086 0.000 1.374 117 I CB -0.458 37.639 38.000 0.161 0.000 1.057 117 I HN 0.228 nan 8.210 nan 0.000 0.413 118 D N 0.711 121.052 120.400 -0.098 0.000 2.116 118 D HA -0.175 4.476 4.640 0.017 0.000 0.193 118 D C 2.342 178.528 176.300 -0.191 0.000 0.998 118 D CA 1.215 55.138 54.000 -0.129 0.000 0.836 118 D CB -0.220 40.534 40.800 -0.076 0.000 0.951 118 D HN 0.240 nan 8.370 nan 0.000 0.449 119 R N 0.381 120.761 120.500 -0.201 0.000 2.075 119 R HA -0.094 4.256 4.340 0.017 0.000 0.230 119 R C 2.492 178.610 176.300 -0.303 0.000 1.140 119 R CA 0.809 56.766 56.100 -0.239 0.000 0.928 119 R CB -0.887 29.247 30.300 -0.277 0.000 0.834 119 R HN 0.093 nan 8.270 nan 0.000 0.429 120 V N 1.464 121.135 119.914 -0.406 0.000 2.317 120 V HA -0.306 3.825 4.120 0.017 0.000 0.251 120 V C 2.382 178.225 176.094 -0.419 0.000 1.065 120 V CA 2.263 64.343 62.300 -0.366 0.000 1.049 120 V CB -0.562 31.100 31.823 -0.267 0.000 0.651 120 V HN 0.477 nan 8.190 nan 0.000 0.450 121 E N -0.094 119.734 120.200 -0.621 0.000 2.150 121 E HA -0.235 4.126 4.350 0.017 0.000 0.193 121 E C 2.246 178.642 176.600 -0.340 0.000 0.985 121 E CA 1.064 57.043 56.400 -0.701 0.000 0.814 121 E CB -0.082 29.191 29.700 -0.712 0.000 0.752 121 E HN 0.574 nan 8.360 nan 0.000 0.466 122 K N 0.539 120.791 120.400 -0.247 0.000 2.107 122 K HA -0.249 4.082 4.320 0.017 0.000 0.211 122 K C 1.965 178.486 176.600 -0.132 0.000 1.049 122 K CA 1.924 58.117 56.287 -0.156 0.000 0.927 122 K CB -0.199 32.226 32.500 -0.125 0.000 0.714 122 K HN 0.313 nan 8.250 nan 0.000 0.452 123 E N 0.595 120.714 120.200 -0.135 0.000 2.187 123 E HA -0.169 4.191 4.350 0.017 0.000 0.199 123 E C 1.010 177.522 176.600 -0.146 0.000 1.004 123 E CA 0.773 57.119 56.400 -0.090 0.000 0.813 123 E CB -0.146 29.525 29.700 -0.048 0.000 0.736 123 E HN 0.046 nan 8.360 nan 0.000 0.468 124 V N 0.000 119.760 119.914 -0.256 0.000 2.409 124 V HA 0.000 4.130 4.120 0.017 0.000 0.244 124 V CA 0.000 62.033 62.300 -0.445 0.000 1.235 124 V CB 0.000 31.569 31.823 -0.424 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556