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 3m0w_1_F DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLXXXXD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 C N 0.780 120.086 119.300 0.010 0.000 2.781 3 C HA 0.524 5.014 4.460 0.051 0.000 0.348 3 C C -1.788 173.209 174.990 0.011 0.000 1.051 3 C CA -0.411 58.612 59.018 0.009 0.000 1.347 3 C CB 0.849 28.594 27.740 0.008 0.000 1.846 3 C HN 0.554 nan 8.230 nan 0.000 0.473 4 P HA -0.182 nan 4.420 nan 0.000 0.216 4 P C 1.706 179.014 177.300 0.012 0.000 1.157 4 P CA 1.059 64.166 63.100 0.012 0.000 0.880 4 P CB 0.215 31.921 31.700 0.009 0.000 0.791 5 L N -0.070 121.157 121.223 0.007 0.000 2.093 5 L HA -0.135 4.236 4.340 0.051 0.000 0.208 5 L C 2.092 178.970 176.870 0.014 0.000 1.085 5 L CA 1.882 56.725 54.840 0.006 0.000 0.755 5 L CB -1.136 40.922 42.059 -0.003 0.000 0.904 5 L HN -0.054 nan 8.230 nan 0.000 0.435 6 E N -0.742 119.467 120.200 0.015 0.000 2.150 6 E HA -0.253 4.128 4.350 0.051 0.000 0.193 6 E C 2.062 178.680 176.600 0.029 0.000 0.985 6 E CA 0.985 57.398 56.400 0.021 0.000 0.814 6 E CB -0.055 29.655 29.700 0.017 0.000 0.752 6 E HN 0.429 nan 8.360 nan 0.000 0.466 7 K N 0.569 120.985 120.400 0.027 0.000 2.148 7 K HA -0.073 4.277 4.320 0.051 0.000 0.204 7 K C 2.017 178.644 176.600 0.044 0.000 1.050 7 K CA 0.885 57.193 56.287 0.035 0.000 0.942 7 K CB 0.023 32.541 32.500 0.030 0.000 0.724 7 K HN 0.041 nan 8.250 nan 0.000 0.446 8 A N 1.075 123.917 122.820 0.037 0.000 1.930 8 A HA -0.083 4.267 4.320 0.051 0.000 0.217 8 A C 2.016 179.633 177.584 0.056 0.000 1.175 8 A CA 0.993 53.054 52.037 0.040 0.000 0.627 8 A CB -0.444 18.569 19.000 0.021 0.000 0.815 8 A HN 0.271 nan 8.150 nan 0.000 0.443 9 L N -0.453 120.803 121.223 0.055 0.000 2.093 9 L HA -0.178 4.192 4.340 0.051 0.000 0.208 9 L C 2.412 179.348 176.870 0.110 0.000 1.085 9 L CA 1.519 56.406 54.840 0.078 0.000 0.755 9 L CB -0.475 41.622 42.059 0.063 0.000 0.904 9 L HN 0.386 nan 8.230 nan 0.000 0.435 10 D N 0.004 120.457 120.400 0.088 0.000 2.104 10 D HA -0.165 4.506 4.640 0.051 0.000 0.194 10 D C 2.182 178.557 176.300 0.125 0.000 0.994 10 D CA 1.288 55.345 54.000 0.096 0.000 0.830 10 D CB 0.031 40.871 40.800 0.068 0.000 0.959 10 D HN 0.040 nan 8.370 nan 0.000 0.452 11 V N 0.483 120.466 119.914 0.115 0.000 2.407 11 V HA -0.235 3.916 4.120 0.051 0.000 0.248 11 V C 2.683 178.893 176.094 0.193 0.000 1.055 11 V CA 1.608 63.988 62.300 0.133 0.000 1.049 11 V CB -0.405 31.480 31.823 0.104 0.000 0.662 11 V HN 0.281 nan 8.190 nan 0.000 0.455 12 M N -0.982 118.738 119.600 0.199 0.000 2.117 12 M HA -0.148 4.362 4.480 0.051 0.000 0.262 12 M C 2.112 178.679 176.300 0.445 0.000 1.065 12 M CA 1.619 57.092 55.300 0.289 0.000 1.114 12 M CB -0.375 32.343 32.600 0.196 0.000 1.361 12 M HN 0.231 nan 8.290 nan 0.000 0.408 13 V N -1.011 119.127 119.914 0.372 0.000 2.407 13 V HA -0.154 3.996 4.120 0.051 0.000 0.245 13 V C 2.214 178.523 176.094 0.359 0.000 1.041 13 V CA 1.753 64.299 62.300 0.410 0.000 1.040 13 V CB -0.430 31.540 31.823 0.244 0.000 0.671 13 V HN 0.390 nan 8.190 nan 0.000 0.455 14 S N -0.111 115.754 115.700 0.276 0.000 2.406 14 S HA -0.159 4.342 4.470 0.051 0.000 0.228 14 S C 2.075 176.817 174.600 0.237 0.000 1.020 14 S CA 1.695 60.039 58.200 0.241 0.000 0.965 14 S CB -0.334 62.960 63.200 0.156 0.000 0.798 14 S HN 0.661 nan 8.310 nan 0.000 0.488 15 T N 2.015 116.725 114.554 0.260 0.000 2.746 15 T HA -0.063 4.317 4.350 0.051 0.000 0.267 15 T C 1.414 176.279 174.700 0.274 0.000 1.039 15 T CA 1.135 63.407 62.100 0.286 0.000 1.142 15 T CB -0.465 68.605 68.868 0.337 0.000 0.866 15 T HN 0.420 nan 8.240 nan 0.000 0.444 16 F N 1.981 121.913 119.950 -0.030 0.000 2.065 16 F HA -0.238 4.320 4.527 0.051 0.000 0.298 16 F C 2.485 178.192 175.800 -0.155 0.000 1.112 16 F CA 1.629 59.418 58.000 -0.352 0.000 1.212 16 F CB -0.360 38.199 39.000 -0.734 0.000 0.975 16 F HN 0.259 nan 8.300 nan 0.000 0.476 17 H N 0.117 119.267 119.070 0.133 0.000 2.495 17 H HA -0.082 4.505 4.556 0.052 0.000 0.287 17 H C 2.208 177.486 175.328 -0.083 0.000 1.033 17 H CA 1.291 57.355 56.048 0.027 0.000 1.307 17 H CB -0.348 29.498 29.762 0.140 0.000 1.401 17 H HN 0.378 nan 8.280 nan 0.000 0.555 18 K N 0.397 120.801 120.400 0.007 0.000 2.147 18 K HA -0.156 4.194 4.320 0.051 0.000 0.205 18 K C 0.924 177.287 176.600 -0.395 0.000 1.049 18 K CA 1.322 57.483 56.287 -0.211 0.000 0.936 18 K CB 0.141 32.458 32.500 -0.305 0.000 0.722 18 K HN 0.221 nan 8.250 nan 0.000 0.446 19 Y N -0.511 119.712 120.300 -0.128 0.000 2.535 19 Y HA 0.040 4.621 4.550 0.051 0.000 0.266 19 Y C 2.542 178.305 175.900 -0.228 0.000 1.088 19 Y CA 0.529 58.539 58.100 -0.151 0.000 1.285 19 Y CB 0.326 38.707 38.460 -0.131 0.000 1.166 19 Y HN 0.152 nan 8.280 nan 0.000 0.525 20 S N -0.690 114.858 115.700 -0.254 0.000 2.402 20 S HA -0.064 4.436 4.470 0.051 0.000 0.229 20 S C 2.060 176.559 174.600 -0.170 0.000 1.021 20 S CA 1.091 59.093 58.200 -0.331 0.000 0.974 20 S CB -0.852 61.945 63.200 -0.672 0.000 0.800 20 S HN 0.369 nan 8.310 nan 0.000 0.484 21 G N 0.796 109.516 108.800 -0.132 0.000 3.088 21 G HA2 0.176 4.166 3.960 0.051 0.000 0.212 21 G HA3 0.176 4.166 3.960 0.051 0.000 0.212 21 G C 1.237 176.067 174.900 -0.115 0.000 1.173 21 G CA -0.256 44.760 45.100 -0.141 0.000 0.779 21 G HN 0.490 nan 8.290 nan 0.000 0.540 22 K N 0.062 120.408 120.400 -0.090 0.000 2.021 22 K HA 0.062 4.412 4.320 0.051 0.000 0.205 22 K C 0.581 177.147 176.600 -0.056 0.000 1.047 22 K CA 0.871 57.118 56.287 -0.065 0.000 0.943 22 K CB 0.123 32.601 32.500 -0.037 0.000 0.725 22 K HN 0.441 nan 8.250 nan 0.000 0.439 23 E N -1.219 118.951 120.200 -0.051 0.000 2.392 23 E HA 0.426 4.807 4.350 0.051 0.000 0.269 23 E C 0.113 176.683 176.600 -0.050 0.000 0.924 23 E CA -0.689 55.685 56.400 -0.043 0.000 0.784 23 E CB 1.711 31.396 29.700 -0.024 0.000 1.292 23 E HN 0.178 nan 8.360 nan 0.000 0.447 24 G N 1.734 110.509 108.800 -0.040 0.000 2.614 24 G HA2 -0.328 3.662 3.960 0.051 0.000 0.303 24 G HA3 -0.328 3.662 3.960 0.051 0.000 0.303 24 G C -0.179 174.689 174.900 -0.052 0.000 1.270 24 G CA 0.440 45.520 45.100 -0.033 0.000 0.988 24 G HN 0.725 nan 8.290 nan 0.000 0.551 25 D N 1.887 122.269 120.400 -0.031 0.000 2.487 25 D HA 0.436 5.107 4.640 0.051 0.000 0.243 25 D C 1.670 177.900 176.300 -0.117 0.000 1.154 25 D CA 1.184 55.162 54.000 -0.037 0.000 0.876 25 D CB 0.984 41.809 40.800 0.042 0.000 1.161 25 D HN 0.863 nan 8.370 nan 0.000 0.478 26 K N 3.451 123.674 120.400 -0.296 0.000 2.365 26 K HA -0.074 4.277 4.320 0.051 0.000 0.199 26 K C 1.245 177.583 176.600 -0.436 0.000 1.045 26 K CA 0.866 56.867 56.287 -0.476 0.000 0.962 26 K CB -0.387 31.667 32.500 -0.743 0.000 0.759 26 K HN 0.506 nan 8.250 nan 0.000 0.469 27 F N 0.420 120.449 119.950 0.132 0.000 2.708 27 F HA 0.422 4.979 4.527 0.050 0.000 0.300 27 F C 0.121 176.091 175.800 0.283 0.000 1.118 27 F CA -0.609 57.547 58.000 0.260 0.000 1.307 27 F CB 0.523 39.675 39.000 0.252 0.000 0.986 27 F HN -0.052 nan 8.300 nan 0.000 0.522 28 K N 0.536 121.071 120.400 0.225 0.000 2.502 28 K HA 0.593 4.943 4.320 0.051 0.000 0.257 28 K C -1.239 175.368 176.600 0.011 0.000 0.938 28 K CA -0.725 55.682 56.287 0.199 0.000 0.819 28 K CB 2.880 35.484 32.500 0.173 0.000 1.333 28 K HN -0.070 nan 8.250 nan 0.000 0.434 29 L N 3.668 124.899 121.223 0.014 0.000 2.257 29 L HA 0.284 4.655 4.340 0.051 0.000 0.290 29 L C 0.127 177.005 176.870 0.012 0.000 1.044 29 L CA -0.833 53.977 54.840 -0.050 0.000 0.810 29 L CB 0.520 42.544 42.059 -0.058 0.000 1.193 29 L HN 0.674 nan 8.230 nan 0.000 0.425 30 N N 2.213 120.917 118.700 0.007 0.000 2.379 30 N HA 0.247 5.017 4.740 0.051 0.000 0.260 30 N C 1.027 176.560 175.510 0.038 0.000 1.254 30 N CA 0.018 53.083 53.050 0.024 0.000 0.958 30 N CB 0.440 38.938 38.487 0.018 0.000 1.208 30 N HN 0.381 nan 8.380 nan 0.000 0.532 31 K N -0.101 120.330 120.400 0.051 0.000 2.089 31 K HA -0.215 4.135 4.320 0.051 0.000 0.210 31 K C 2.236 178.901 176.600 0.108 0.000 1.048 31 K CA 2.277 58.619 56.287 0.091 0.000 0.926 31 K CB -1.500 31.052 32.500 0.086 0.000 0.714 31 K HN 0.676 nan 8.250 nan 0.000 0.448 32 S N 0.285 116.019 115.700 0.057 0.000 2.355 32 S HA -0.174 4.327 4.470 0.051 0.000 0.222 32 S C 2.130 176.759 174.600 0.048 0.000 1.031 32 S CA 1.765 59.987 58.200 0.037 0.000 0.993 32 S CB -0.221 62.989 63.200 0.017 0.000 0.859 32 S HN 0.706 nan 8.310 nan 0.000 0.453 33 E N 0.165 120.391 120.200 0.043 0.000 2.150 33 E HA -0.080 4.300 4.350 0.051 0.000 0.193 33 E C 2.011 178.618 176.600 0.011 0.000 0.985 33 E CA 1.040 57.467 56.400 0.045 0.000 0.814 33 E CB -0.213 29.498 29.700 0.018 0.000 0.752 33 E HN 0.421 nan 8.360 nan 0.000 0.466 34 L N 1.515 122.761 121.223 0.037 0.000 2.093 34 L HA -0.152 4.218 4.340 0.051 0.000 0.208 34 L C 2.352 179.310 176.870 0.147 0.000 1.085 34 L CA 2.343 57.206 54.840 0.039 0.000 0.755 34 L CB -0.546 41.529 42.059 0.026 0.000 0.904 34 L HN -0.048 nan 8.230 nan 0.000 0.435 35 K N -0.351 120.225 120.400 0.294 0.000 2.057 35 K HA -0.207 4.143 4.320 0.051 0.000 0.207 35 K C 2.033 178.702 176.600 0.115 0.000 1.049 35 K CA 1.925 58.419 56.287 0.346 0.000 0.931 35 K CB -1.056 31.415 32.500 -0.047 0.000 0.714 35 K HN 0.649 nan 8.250 nan 0.000 0.440 36 E N -0.180 120.022 120.200 0.004 0.000 2.031 36 E HA -0.099 4.281 4.350 0.051 0.000 0.193 36 E C 2.151 178.561 176.600 -0.317 0.000 0.994 36 E CA 1.185 57.545 56.400 -0.067 0.000 0.800 36 E CB -0.158 29.579 29.700 0.061 0.000 0.752 36 E HN 0.485 nan 8.360 nan 0.000 0.447 37 L N 0.860 121.712 121.223 -0.618 0.000 2.012 37 L HA -0.223 4.147 4.340 0.051 0.000 0.210 37 L C 2.276 179.012 176.870 -0.224 0.000 1.073 37 L CA 1.199 55.543 54.840 -0.827 0.000 0.748 37 L CB -0.126 41.570 42.059 -0.604 0.000 0.891 37 L HN 0.169 nan 8.230 nan 0.000 0.431 38 L N -0.751 120.461 121.223 -0.017 0.000 2.046 38 L HA -0.230 4.140 4.340 0.051 0.000 0.208 38 L C 2.507 179.462 176.870 0.141 0.000 1.077 38 L CA 1.918 56.839 54.840 0.135 0.000 0.747 38 L CB -0.852 41.335 42.059 0.213 0.000 0.896 38 L HN 0.291 nan 8.230 nan 0.000 0.432 39 T N -0.805 113.819 114.554 0.118 0.000 2.737 39 T HA -0.151 4.229 4.350 0.051 0.000 0.265 39 T C 2.027 176.767 174.700 0.067 0.000 1.038 39 T CA 1.275 63.432 62.100 0.096 0.000 1.144 39 T CB -0.099 68.804 68.868 0.059 0.000 0.866 39 T HN 0.281 nan 8.240 nan 0.000 0.434 40 R N 0.340 120.863 120.500 0.038 0.000 2.161 40 R HA 0.103 4.474 4.340 0.051 0.000 0.213 40 R C 2.123 178.477 176.300 0.089 0.000 1.055 40 R CA 0.723 56.870 56.100 0.078 0.000 0.996 40 R CB 0.183 30.569 30.300 0.143 0.000 0.901 40 R HN 0.308 nan 8.270 nan 0.000 0.456 41 E N -0.246 119.991 120.200 0.063 0.000 2.399 41 E HA 0.137 4.518 4.350 0.051 0.000 0.205 41 E C 0.564 177.216 176.600 0.088 0.000 0.906 41 E CA 0.422 56.877 56.400 0.092 0.000 0.998 41 E CB 0.839 30.602 29.700 0.104 0.000 1.002 41 E HN 0.183 nan 8.360 nan 0.000 0.501 42 L N 2.682 123.965 121.223 0.100 0.000 2.960 42 L HA 0.208 4.578 4.340 0.051 0.000 0.274 42 L C -1.760 175.212 176.870 0.171 0.000 1.327 42 L CA -0.958 53.958 54.840 0.127 0.000 0.860 42 L CB 1.213 43.356 42.059 0.140 0.000 1.239 42 L HN -0.116 nan 8.230 nan 0.000 0.551 43 P HA -0.074 nan 4.420 nan 0.000 0.220 43 P C 1.342 178.705 177.300 0.105 0.000 1.148 43 P CA 1.009 64.175 63.100 0.110 0.000 0.803 43 P CB 0.459 32.205 31.700 0.076 0.000 0.782 44 S N -0.773 114.990 115.700 0.105 0.000 2.402 44 S HA -0.092 4.408 4.470 0.051 0.000 0.229 44 S C 1.573 176.242 174.600 0.114 0.000 1.021 44 S CA 0.674 58.925 58.200 0.084 0.000 0.974 44 S CB -1.018 62.221 63.200 0.065 0.000 0.800 44 S HN 0.124 nan 8.310 nan 0.000 0.484 45 F N 2.356 122.321 119.950 0.024 0.000 2.098 45 F HA 0.180 4.735 4.527 0.046 0.000 0.294 45 F C 0.863 176.695 175.800 0.053 0.000 1.107 45 F CA 0.699 58.720 58.000 0.035 0.000 1.234 45 F CB -0.346 38.686 39.000 0.053 0.000 1.002 45 F HN 0.020 nan 8.300 nan 0.000 0.472 52 E N 1.169 121.382 120.200 0.022 0.000 2.152 52 E HA -0.054 4.327 4.350 0.051 0.000 0.192 52 E C 1.796 178.459 176.600 0.104 0.000 0.983 52 E CA 1.106 57.531 56.400 0.041 0.000 0.818 52 E CB 0.324 30.022 29.700 -0.002 0.000 0.758 52 E HN 0.560 nan 8.360 nan 0.000 0.467 53 A N 1.167 124.029 122.820 0.070 0.000 1.873 53 A HA -0.053 4.297 4.320 0.051 0.000 0.215 53 A C 2.408 180.037 177.584 0.074 0.000 1.186 53 A CA 1.854 53.928 52.037 0.061 0.000 0.616 53 A CB -0.615 18.406 19.000 0.035 0.000 0.823 53 A HN 0.288 nan 8.150 nan 0.000 0.442 54 A N -1.711 121.160 122.820 0.084 0.000 1.972 54 A HA -0.026 4.324 4.320 0.051 0.000 0.219 54 A C 1.963 179.598 177.584 0.085 0.000 1.169 54 A CA 1.478 53.556 52.037 0.068 0.000 0.635 54 A CB -0.653 18.384 19.000 0.061 0.000 0.810 54 A HN 0.483 nan 8.150 nan 0.000 0.446 55 F N -0.245 119.698 119.950 -0.011 0.000 2.206 55 F HA -0.109 4.451 4.527 0.055 0.000 0.298 55 F C 2.533 178.325 175.800 -0.014 0.000 1.090 55 F CA 1.884 59.878 58.000 -0.009 0.000 1.323 55 F CB -0.132 38.863 39.000 -0.009 0.000 1.028 55 F HN 0.275 nan 8.300 nan 0.000 0.492 56 Q N 0.976 120.863 119.800 0.145 0.000 2.119 56 Q HA -0.190 4.180 4.340 0.051 0.000 0.201 56 Q C 2.180 178.184 176.000 0.006 0.000 0.972 56 Q CA 1.628 57.472 55.803 0.068 0.000 0.847 56 Q CB -0.460 28.316 28.738 0.064 0.000 0.903 56 Q HN 0.178 nan 8.270 nan 0.000 0.433 57 K N -0.392 120.008 120.400 0.001 0.000 2.147 57 K HA -0.112 4.239 4.320 0.051 0.000 0.205 57 K C 1.896 178.465 176.600 -0.052 0.000 1.049 57 K CA 0.932 57.209 56.287 -0.018 0.000 0.936 57 K CB -0.085 32.410 32.500 -0.008 0.000 0.722 57 K HN 0.265 nan 8.250 nan 0.000 0.446 58 L N 0.471 121.631 121.223 -0.105 0.000 2.068 58 L HA -0.125 4.245 4.340 0.051 0.000 0.204 58 L C 2.556 179.303 176.870 -0.206 0.000 1.076 58 L CA 1.005 55.741 54.840 -0.173 0.000 0.753 58 L CB -0.437 41.453 42.059 -0.282 0.000 0.910 58 L HN 0.161 nan 8.230 nan 0.000 0.439 59 M N -1.137 118.345 119.600 -0.197 0.000 2.144 59 M HA -0.220 4.291 4.480 0.051 0.000 0.260 59 M C 2.484 178.735 176.300 -0.082 0.000 1.067 59 M CA 1.898 57.116 55.300 -0.136 0.000 1.095 59 M CB -0.692 31.875 32.600 -0.055 0.000 1.365 59 M HN 0.229 nan 8.290 nan 0.000 0.406 60 S N -0.183 115.482 115.700 -0.058 0.000 2.371 60 S HA -0.107 4.393 4.470 0.051 0.000 0.224 60 S C 1.814 176.391 174.600 -0.039 0.000 1.029 60 S CA 1.517 59.697 58.200 -0.033 0.000 0.978 60 S CB -0.355 62.834 63.200 -0.018 0.000 0.833 60 S HN 0.630 nan 8.310 nan 0.000 0.466 61 N N 1.586 120.255 118.700 -0.052 0.000 2.120 61 N HA 0.027 4.797 4.740 0.051 0.000 0.188 61 N C 1.708 177.185 175.510 -0.055 0.000 1.024 61 N CA 1.201 54.225 53.050 -0.043 0.000 0.852 61 N CB -0.515 37.952 38.487 -0.034 0.000 1.003 61 N HN 0.416 nan 8.380 nan 0.000 0.424 62 L N -0.106 121.054 121.223 -0.105 0.000 2.179 62 L HA -0.029 4.342 4.340 0.051 0.000 0.208 62 L C 0.366 177.205 176.870 -0.052 0.000 1.096 62 L CA 0.621 55.394 54.840 -0.112 0.000 0.779 62 L CB -0.467 41.452 42.059 -0.234 0.000 0.922 62 L HN 0.034 nan 8.230 nan 0.000 0.443 63 D N 0.248 120.623 120.400 -0.041 0.000 2.551 63 D HA 0.012 4.682 4.640 0.051 0.000 0.223 63 D C 1.339 177.638 176.300 -0.002 0.000 1.144 63 D CA 0.018 54.012 54.000 -0.009 0.000 1.025 63 D CB 0.583 41.381 40.800 -0.004 0.000 1.085 63 D HN 0.096 nan 8.370 nan 0.000 0.506 64 S N 2.309 118.010 115.700 0.001 0.000 2.461 64 S HA -0.172 4.328 4.470 0.051 0.000 0.228 64 S C 1.536 176.142 174.600 0.009 0.000 1.005 64 S CA 0.197 58.399 58.200 0.003 0.000 0.942 64 S CB -0.232 62.969 63.200 0.002 0.000 0.776 64 S HN 0.535 nan 8.310 nan 0.000 0.514 65 N N 1.697 120.406 118.700 0.016 0.000 2.336 65 N HA -0.038 4.733 4.740 0.051 0.000 0.189 65 N C -0.056 175.466 175.510 0.020 0.000 1.113 65 N CA -0.043 53.019 53.050 0.019 0.000 0.858 65 N CB -0.565 37.938 38.487 0.026 0.000 0.970 65 N HN 0.224 nan 8.380 nan 0.000 0.471 66 R N 0.537 121.047 120.500 0.017 0.000 3.525 66 R HA -0.141 4.229 4.340 0.051 0.000 0.276 66 R C -0.551 175.762 176.300 0.021 0.000 1.116 66 R CA 1.143 57.253 56.100 0.016 0.000 0.745 66 R CB -2.951 27.357 30.300 0.013 0.000 1.185 66 R HN 0.646 nan 8.270 nan 0.000 0.454 67 D N 0.096 120.513 120.400 0.028 0.000 2.325 67 D HA 0.014 4.685 4.640 0.051 0.000 0.225 67 D C 0.432 176.751 176.300 0.033 0.000 1.096 67 D CA -0.195 53.824 54.000 0.032 0.000 0.844 67 D CB -0.168 40.657 40.800 0.042 0.000 0.925 67 D HN 0.494 nan 8.370 nan 0.000 0.513 68 N N -0.120 118.596 118.700 0.027 0.000 2.965 68 N HA -0.141 4.630 4.740 0.051 0.000 0.232 68 N C -0.678 174.851 175.510 0.031 0.000 0.913 68 N CA 0.930 53.995 53.050 0.026 0.000 0.981 68 N CB -0.557 37.945 38.487 0.025 0.000 1.077 68 N HN 0.499 nan 8.380 nan 0.000 0.589 69 E N -0.006 120.219 120.200 0.041 0.000 2.433 69 E HA 0.540 4.921 4.350 0.051 0.000 0.273 69 E C -0.872 175.771 176.600 0.072 0.000 0.950 69 E CA -0.769 55.664 56.400 0.055 0.000 0.796 69 E CB 2.589 32.328 29.700 0.066 0.000 1.330 69 E HN -0.121 nan 8.360 nan 0.000 0.455 70 V N 2.690 122.665 119.914 0.101 0.000 2.334 70 V HA 0.118 4.268 4.120 0.051 0.000 0.281 70 V C -0.407 175.855 176.094 0.280 0.000 1.016 70 V CA -0.648 61.740 62.300 0.147 0.000 0.832 70 V CB 0.896 32.798 31.823 0.131 0.000 0.999 70 V HN 0.649 nan 8.190 nan 0.000 0.439 71 D N 2.944 123.483 120.400 0.231 0.000 2.423 71 D HA 0.100 4.770 4.640 0.051 0.000 0.255 71 D C 1.000 177.372 176.300 0.120 0.000 1.174 71 D CA -0.736 53.431 54.000 0.278 0.000 1.008 71 D CB 0.695 41.606 40.800 0.184 0.000 1.101 71 D HN 0.251 nan 8.370 nan 0.000 0.516 72 F N -0.514 119.281 119.950 -0.260 0.000 2.216 72 F HA -0.130 4.431 4.527 0.057 0.000 0.300 72 F C 2.334 177.989 175.800 -0.242 0.000 1.085 72 F CA 1.578 59.135 58.000 -0.739 0.000 1.326 72 F CB -0.047 38.542 39.000 -0.685 0.000 1.027 72 F HN 0.432 nan 8.300 nan 0.000 0.497 73 Q N 0.037 119.794 119.800 -0.072 0.000 2.079 73 Q HA -0.200 4.171 4.340 0.051 0.000 0.200 73 Q C 2.082 178.017 176.000 -0.108 0.000 0.974 73 Q CA 1.833 57.588 55.803 -0.080 0.000 0.840 73 Q CB -0.105 28.641 28.738 0.014 0.000 0.898 73 Q HN 0.518 nan 8.270 nan 0.000 0.430 74 E N -0.647 119.530 120.200 -0.039 0.000 2.150 74 E HA -0.213 4.167 4.350 0.051 0.000 0.193 74 E C 1.618 178.221 176.600 0.004 0.000 0.985 74 E CA 1.009 57.404 56.400 -0.007 0.000 0.814 74 E CB -0.154 29.565 29.700 0.031 0.000 0.752 74 E HN 0.403 nan 8.360 nan 0.000 0.466 75 Y N 0.826 121.018 120.300 -0.179 0.000 2.114 75 Y HA -0.307 4.281 4.550 0.065 0.000 0.284 75 Y C 2.204 177.966 175.900 -0.231 0.000 1.143 75 Y CA 1.499 59.504 58.100 -0.159 0.000 1.135 75 Y CB -0.502 37.763 38.460 -0.324 0.000 0.980 75 Y HN 0.045 nan 8.280 nan 0.000 0.499 76 C N -0.838 118.181 119.300 -0.468 0.000 2.429 76 C HA -0.151 4.340 4.460 0.051 0.000 0.277 76 C C 2.811 177.617 174.990 -0.306 0.000 1.262 76 C CA 0.991 59.718 59.018 -0.484 0.000 1.733 76 C CB -1.317 26.162 27.740 -0.435 0.000 2.010 76 C HN 0.517 nan 8.230 nan 0.000 0.483 77 V N 0.850 120.653 119.914 -0.186 0.000 2.332 77 V HA -0.255 3.896 4.120 0.051 0.000 0.248 77 V C 2.146 178.185 176.094 -0.091 0.000 1.055 77 V CA 2.448 64.682 62.300 -0.109 0.000 1.038 77 V CB -0.852 30.940 31.823 -0.052 0.000 0.651 77 V HN 0.550 nan 8.190 nan 0.000 0.450 78 F N 0.427 120.220 119.950 -0.261 0.000 2.102 78 F HA -0.158 4.411 4.527 0.070 0.000 0.298 78 F C 2.037 177.623 175.800 -0.357 0.000 1.105 78 F CA 1.626 59.452 58.000 -0.290 0.000 1.239 78 F CB -0.474 38.348 39.000 -0.296 0.000 0.991 78 F HN 0.032 nan 8.300 nan 0.000 0.474 79 L N -0.720 120.105 121.223 -0.665 0.000 2.093 79 L HA -0.197 4.174 4.340 0.051 0.000 0.208 79 L C 2.567 179.158 176.870 -0.465 0.000 1.085 79 L CA 1.341 55.737 54.840 -0.740 0.000 0.755 79 L CB -0.996 40.657 42.059 -0.676 0.000 0.904 79 L HN 0.104 nan 8.230 nan 0.000 0.435 80 S N -0.893 114.612 115.700 -0.326 0.000 2.370 80 S HA -0.252 4.248 4.470 0.051 0.000 0.226 80 S C 2.141 176.630 174.600 -0.184 0.000 1.033 80 S CA 1.501 59.576 58.200 -0.208 0.000 1.011 80 S CB -0.495 62.615 63.200 -0.149 0.000 0.852 80 S HN 0.520 nan 8.310 nan 0.000 0.457 81 C N 1.395 120.575 119.300 -0.200 0.000 2.432 81 C HA -0.039 4.451 4.460 0.051 0.000 0.277 81 C C 2.403 177.293 174.990 -0.166 0.000 1.249 81 C CA 0.520 59.456 59.018 -0.136 0.000 1.725 81 C CB -1.441 26.253 27.740 -0.076 0.000 2.028 81 C HN 0.584 nan 8.230 nan 0.000 0.477 82 I N 1.203 121.575 120.570 -0.329 0.000 2.163 82 I HA -0.207 3.993 4.170 0.051 0.000 0.243 82 I C 2.851 178.872 176.117 -0.161 0.000 1.085 82 I CA 1.714 62.839 61.300 -0.292 0.000 1.347 82 I CB -0.746 36.941 38.000 -0.522 0.000 1.044 82 I HN 0.390 nan 8.210 nan 0.000 0.408 83 A N 0.352 123.066 122.820 -0.177 0.000 1.892 83 A HA -0.312 4.038 4.320 0.051 0.000 0.218 83 A C 2.257 179.818 177.584 -0.038 0.000 1.188 83 A CA 2.119 54.098 52.037 -0.096 0.000 0.631 83 A CB -0.660 18.274 19.000 -0.110 0.000 0.822 83 A HN 0.326 nan 8.150 nan 0.000 0.447 84 M N -1.217 118.354 119.600 -0.049 0.000 2.082 84 M HA -0.179 4.332 4.480 0.051 0.000 0.258 84 M C 2.142 178.456 176.300 0.024 0.000 1.069 84 M CA 1.699 56.992 55.300 -0.011 0.000 1.102 84 M CB -0.630 31.957 32.600 -0.022 0.000 1.336 84 M HN 0.352 nan 8.290 nan 0.000 0.404 85 M N -0.987 118.623 119.600 0.017 0.000 2.065 85 M HA -0.245 4.265 4.480 0.051 0.000 0.259 85 M C 2.443 178.791 176.300 0.079 0.000 1.069 85 M CA 1.653 56.982 55.300 0.049 0.000 1.110 85 M CB -1.957 30.674 32.600 0.052 0.000 1.328 85 M HN 0.354 nan 8.290 nan 0.000 0.405 86 C N 0.470 119.811 119.300 0.069 0.000 2.398 86 C HA -0.185 4.305 4.460 0.051 0.000 0.276 86 C C 2.565 177.709 174.990 0.256 0.000 1.222 86 C CA 1.432 60.519 59.018 0.115 0.000 1.746 86 C CB -1.665 26.128 27.740 0.087 0.000 2.039 86 C HN 0.649 nan 8.230 nan 0.000 0.470 87 N N 0.999 119.834 118.700 0.224 0.000 2.205 87 N HA -0.152 4.618 4.740 0.051 0.000 0.186 87 N C 1.634 177.308 175.510 0.273 0.000 1.015 87 N CA 1.512 54.729 53.050 0.278 0.000 0.862 87 N CB -0.353 38.206 38.487 0.120 0.000 0.986 87 N HN 0.588 nan 8.380 nan 0.000 0.429 88 E N -0.904 119.404 120.200 0.180 0.000 2.160 88 E HA -0.215 4.165 4.350 0.051 0.000 0.195 88 E C 1.647 178.324 176.600 0.128 0.000 0.991 88 E CA 0.863 57.339 56.400 0.126 0.000 0.810 88 E CB -0.365 29.387 29.700 0.086 0.000 0.742 88 E HN 0.540 nan 8.360 nan 0.000 0.466 89 F N 0.878 120.832 119.950 0.006 0.000 2.126 89 F HA -0.222 4.315 4.527 0.017 0.000 0.299 89 F C 1.843 177.558 175.800 -0.141 0.000 1.096 89 F CA 1.408 59.343 58.000 -0.109 0.000 1.255 89 F CB -0.274 38.590 39.000 -0.227 0.000 0.997 89 F HN -0.127 nan 8.300 nan 0.000 0.479 90 F N 0.820 120.856 119.950 0.143 0.000 2.365 90 F HA -0.036 4.487 4.527 -0.006 0.000 0.300 90 F C 1.475 177.221 175.800 -0.089 0.000 1.090 90 F CA 0.735 58.747 58.000 0.020 0.000 1.408 90 F CB -0.461 38.615 39.000 0.127 0.000 1.060 90 F HN 0.022 nan 8.300 nan 0.000 0.534 91 E N 0.000 120.245 120.200 0.075 0.000 2.725 91 E HA 0.000 4.380 4.350 0.051 0.000 0.291 91 E CA 0.000 56.409 56.400 0.015 0.000 0.976 91 E CB 0.000 29.723 29.700 0.038 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440