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 3h1l_1_F DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPKDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK DATA SEQUENCE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.910 174.900 0.017 0.000 0.946 10 G CA 0.000 45.107 45.100 0.012 0.000 0.502 11 R N 1.961 122.473 120.500 0.020 0.000 4.739 11 R HA 0.099 4.439 4.340 0.000 0.000 0.203 11 R C 1.670 177.985 176.300 0.026 0.000 2.125 11 R CA -0.381 55.736 56.100 0.028 0.000 1.743 11 R CB 0.104 30.423 30.300 0.032 0.000 1.271 11 R HN 0.454 nan 8.270 nan 0.000 0.746 12 L N 0.322 121.557 121.223 0.020 0.000 2.034 12 L HA -0.099 4.241 4.340 0.000 0.000 0.203 12 L C 1.941 178.827 176.870 0.026 0.000 1.074 12 L CA 1.736 56.584 54.840 0.015 0.000 0.748 12 L CB -0.178 41.885 42.059 0.006 0.000 0.905 12 L HN 0.235 nan 8.230 nan 0.000 0.439 13 M N -0.469 119.151 119.600 0.034 0.000 2.106 13 M HA -0.272 4.208 4.480 0.000 0.000 0.259 13 M C 2.062 178.399 176.300 0.060 0.000 1.068 13 M CA 2.046 57.374 55.300 0.047 0.000 1.100 13 M CB -1.446 31.184 32.600 0.049 0.000 1.351 13 M HN 0.436 nan 8.290 nan 0.000 0.404 14 D N -0.202 120.236 120.400 0.064 0.000 2.078 14 D HA -0.149 4.491 4.640 0.000 0.000 0.193 14 D C 2.111 178.428 176.300 0.029 0.000 0.990 14 D CA 1.444 55.490 54.000 0.077 0.000 0.827 14 D CB 0.067 40.924 40.800 0.095 0.000 0.975 14 D HN 0.207 nan 8.370 nan 0.000 0.451 15 R N -0.260 120.260 120.500 0.032 0.000 2.119 15 R HA -0.170 4.170 4.340 0.000 0.000 0.246 15 R C 2.455 178.791 176.300 0.060 0.000 1.146 15 R CA 1.452 57.568 56.100 0.028 0.000 0.962 15 R CB -0.362 29.947 30.300 0.015 0.000 0.863 15 R HN 0.376 nan 8.270 nan 0.000 0.442 16 I N -0.127 120.488 120.570 0.075 0.000 2.133 16 I HA -0.277 3.893 4.170 0.000 0.000 0.238 16 I C 2.513 178.764 176.117 0.224 0.000 1.074 16 I CA 1.238 62.639 61.300 0.168 0.000 1.342 16 I CB -0.348 37.727 38.000 0.125 0.000 1.053 16 I HN 0.169 nan 8.210 nan 0.000 0.404 17 R N 0.923 121.483 120.500 0.101 0.000 2.115 17 R HA -0.288 4.052 4.340 0.000 0.000 0.239 17 R C 2.351 178.546 176.300 -0.174 0.000 1.133 17 R CA 2.070 58.200 56.100 0.049 0.000 0.935 17 R CB -0.576 29.758 30.300 0.057 0.000 0.853 17 R HN 0.291 nan 8.270 nan 0.000 0.433 18 K N -0.112 119.961 120.400 -0.546 0.000 2.160 18 K HA -0.234 4.086 4.320 0.000 0.000 0.206 18 K C 1.923 178.424 176.600 -0.164 0.000 1.047 18 K CA 1.736 57.541 56.287 -0.803 0.000 0.930 18 K CB -0.229 31.922 32.500 -0.581 0.000 0.720 18 K HN 0.259 nan 8.250 nan 0.000 0.450 19 W N 0.343 121.567 121.300 -0.126 0.000 2.380 19 W HA -0.247 4.413 4.660 -0.000 0.000 0.317 19 W C 1.884 178.405 176.519 0.004 0.000 1.196 19 W CA 1.662 58.988 57.345 -0.032 0.000 1.307 19 W CB -0.914 28.546 29.460 -0.001 0.000 1.157 19 W HN 0.137 nan 8.180 nan 0.000 0.483 20 Y N -0.045 120.135 120.300 -0.200 0.000 2.151 20 Y HA -0.370 4.180 4.550 -0.000 0.000 0.284 20 Y C 2.549 178.246 175.900 -0.338 0.000 1.166 20 Y CA 2.596 60.423 58.100 -0.455 0.000 1.163 20 Y CB -1.361 37.058 38.460 -0.067 0.000 0.974 20 Y HN 0.228 nan 8.280 nan 0.000 0.511 21 Y N 0.981 121.155 120.300 -0.210 0.000 2.128 21 Y HA -0.328 4.222 4.550 0.000 0.000 0.284 21 Y C 2.184 177.820 175.900 -0.440 0.000 1.154 21 Y CA 2.241 60.205 58.100 -0.227 0.000 1.149 21 Y CB -0.491 37.935 38.460 -0.056 0.000 0.976 21 Y HN 0.172 nan 8.280 nan 0.000 0.505 22 N N 0.176 118.797 118.700 -0.132 0.000 2.409 22 N HA -0.082 4.658 4.740 0.000 0.000 0.179 22 N C 1.857 177.101 175.510 -0.443 0.000 1.032 22 N CA 0.939 53.872 53.050 -0.195 0.000 0.898 22 N CB -0.285 38.171 38.487 -0.053 0.000 0.971 22 N HN 0.506 nan 8.380 nan 0.000 0.441 23 A N 1.525 123.927 122.820 -0.696 0.000 1.873 23 A HA 0.051 4.371 4.320 0.000 0.000 0.215 23 A C 2.445 179.630 177.584 -0.666 0.000 1.186 23 A CA 1.670 53.232 52.037 -0.791 0.000 0.616 23 A CB -0.812 17.403 19.000 -1.309 0.000 0.823 23 A HN 0.270 nan 8.150 nan 0.000 0.442 24 A N -1.524 120.821 122.820 -0.792 0.000 1.859 24 A HA 0.199 4.519 4.320 0.000 0.000 0.217 24 A C 2.357 179.685 177.584 -0.427 0.000 1.198 24 A CA 2.497 54.203 52.037 -0.551 0.000 0.629 24 A CB -1.372 17.376 19.000 -0.420 0.000 0.830 24 A HN 2.112 nan 8.150 nan 0.000 0.446 25 G N -2.188 106.233 108.800 -0.631 0.000 2.141 25 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 25 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 25 G C 0.543 175.220 174.900 -0.371 0.000 0.982 25 G CA 0.801 45.589 45.100 -0.521 0.000 0.662 25 G HN 1.274 nan 8.290 nan 0.000 0.527 26 F N 1.432 121.228 119.950 -0.255 0.000 2.604 26 F HA 0.082 4.609 4.527 0.000 0.000 0.298 26 F C 1.918 177.656 175.800 -0.103 0.000 1.131 26 F CA 0.728 58.663 58.000 -0.107 0.000 1.457 26 F CB -0.611 38.302 39.000 -0.145 0.000 1.095 26 F HN 0.254 nan 8.300 nan 0.000 0.574 27 N N 1.862 120.314 118.700 -0.414 0.000 2.409 27 N HA -0.155 4.585 4.740 0.000 0.000 0.179 27 N C 1.193 176.508 175.510 -0.324 0.000 1.032 27 N CA 0.797 53.735 53.050 -0.187 0.000 0.898 27 N CB -0.537 37.876 38.487 -0.125 0.000 0.971 27 N HN 0.416 nan 8.380 nan 0.000 0.441 28 K N -0.219 119.781 120.400 -0.667 0.000 2.360 28 K HA -0.083 4.237 4.320 0.000 0.000 0.201 28 K C 0.660 176.838 176.600 -0.704 0.000 1.046 28 K CA 0.947 56.517 56.287 -1.195 0.000 0.945 28 K CB -0.152 31.543 32.500 -1.343 0.000 0.750 28 K HN 0.309 nan 8.250 nan 0.000 0.464 29 Y N -0.665 119.485 120.300 -0.250 0.000 2.462 29 Y HA 0.141 4.691 4.550 0.000 0.000 0.261 29 Y C 1.412 177.281 175.900 -0.052 0.000 1.146 29 Y CA 0.274 58.301 58.100 -0.121 0.000 1.283 29 Y CB 1.066 39.470 38.460 -0.094 0.000 1.090 29 Y HN 0.180 nan 8.280 nan 0.000 0.526 30 G N 0.667 109.529 108.800 0.103 0.000 2.132 30 G HA2 -0.256 3.704 3.960 0.000 0.000 0.234 30 G HA3 -0.256 3.704 3.960 0.000 0.000 0.234 30 G C -0.200 174.794 174.900 0.158 0.000 0.989 30 G CA -0.159 45.020 45.100 0.132 0.000 0.676 30 G HN 0.211 nan 8.290 nan 0.000 0.522 31 L N 1.097 122.438 121.223 0.197 0.000 2.334 31 L HA 0.639 4.979 4.340 0.000 0.000 0.277 31 L C 1.056 178.097 176.870 0.286 0.000 1.075 31 L CA -1.120 53.832 54.840 0.187 0.000 0.804 31 L CB 0.947 43.077 42.059 0.118 0.000 1.174 31 L HN 0.008 nan 8.230 nan 0.000 0.438 32 M N 1.879 121.616 119.600 0.228 0.000 2.247 32 M HA 0.193 4.673 4.480 0.000 0.000 0.326 32 M C 1.279 177.617 176.300 0.064 0.000 1.134 32 M CA 0.028 55.483 55.300 0.258 0.000 1.136 32 M CB 0.614 33.357 32.600 0.239 0.000 1.454 32 M HN 0.618 nan 8.290 nan 0.000 0.467 33 R N 0.939 121.525 120.500 0.143 0.000 2.153 33 R HA -0.222 4.118 4.340 0.000 0.000 0.252 33 R C 0.475 176.572 176.300 -0.338 0.000 1.158 33 R CA 2.291 58.232 56.100 -0.265 0.000 0.975 33 R CB 0.018 30.407 30.300 0.149 0.000 0.871 33 R HN 0.649 nan 8.270 nan 0.000 0.450 34 D N 0.081 120.335 120.400 -0.243 0.000 2.347 34 D HA -0.065 4.575 4.640 0.000 0.000 0.215 34 D C 0.849 177.033 176.300 -0.194 0.000 0.976 34 D CA 0.727 54.534 54.000 -0.321 0.000 0.884 34 D CB -0.046 40.358 40.800 -0.660 0.000 0.915 34 D HN 0.255 nan 8.370 nan 0.000 0.526 35 D N -0.811 119.538 120.400 -0.086 0.000 2.347 35 D HA -0.062 4.578 4.640 0.000 0.000 0.215 35 D C 1.877 178.120 176.300 -0.095 0.000 0.976 35 D CA 0.845 54.856 54.000 0.017 0.000 0.884 35 D CB -0.065 40.770 40.800 0.059 0.000 0.915 35 D HN 0.321 nan 8.370 nan 0.000 0.526 36 T N -2.012 112.413 114.554 -0.216 0.000 3.065 36 T HA 0.138 4.488 4.350 0.000 0.000 0.252 36 T C 1.181 175.800 174.700 -0.134 0.000 1.099 36 T CA -0.308 61.658 62.100 -0.223 0.000 1.063 36 T CB 0.002 68.627 68.868 -0.405 0.000 0.948 36 T HN -0.025 nan 8.240 nan 0.000 0.506 37 L N 2.689 123.844 121.223 -0.114 0.000 2.559 37 L HA 0.115 4.455 4.340 0.000 0.000 0.282 37 L C 0.446 177.324 176.870 0.013 0.000 1.232 37 L CA -0.597 54.213 54.840 -0.050 0.000 0.885 37 L CB 0.099 42.120 42.059 -0.063 0.000 1.131 37 L HN 0.377 nan 8.230 nan 0.000 0.498 38 Y N 3.618 123.882 120.300 -0.060 0.000 2.377 38 Y HA 0.045 4.595 4.550 0.000 0.000 0.330 38 Y C 0.420 176.302 175.900 -0.029 0.000 1.108 38 Y CA -0.895 57.178 58.100 -0.045 0.000 1.308 38 Y CB 0.352 38.789 38.460 -0.039 0.000 1.216 38 Y HN 0.513 nan 8.280 nan 0.000 0.518 39 E N 5.936 125.818 120.200 -0.530 0.000 1.858 39 E HA -0.006 4.344 4.350 0.000 0.000 0.278 39 E C -0.403 175.733 176.600 -0.774 0.000 1.172 39 E CA -0.107 55.976 56.400 -0.528 0.000 1.127 39 E CB -0.437 29.122 29.700 -0.236 0.000 1.084 39 E HN 0.705 nan 8.360 nan 0.000 0.455 40 D N 0.347 120.305 120.400 -0.737 0.000 2.425 40 D HA -0.023 4.617 4.640 0.000 0.000 0.274 40 D C 0.641 176.809 176.300 -0.221 0.000 1.242 40 D CA -0.432 53.291 54.000 -0.461 0.000 1.060 40 D CB 0.540 41.191 40.800 -0.248 0.000 1.112 40 D HN -0.145 nan 8.370 nan 0.000 0.561 41 D N -0.840 119.489 120.400 -0.119 0.000 2.104 41 D HA -0.139 4.501 4.640 0.000 0.000 0.194 41 D C 1.471 177.735 176.300 -0.060 0.000 0.994 41 D CA 1.232 55.189 54.000 -0.072 0.000 0.830 41 D CB -0.289 40.488 40.800 -0.038 0.000 0.959 41 D HN 0.437 nan 8.370 nan 0.000 0.452 42 D N 0.359 120.727 120.400 -0.053 0.000 2.097 42 D HA -0.083 4.557 4.640 0.000 0.000 0.197 42 D C 2.331 178.609 176.300 -0.036 0.000 0.984 42 D CA 0.541 54.521 54.000 -0.032 0.000 0.826 42 D CB -0.178 40.611 40.800 -0.018 0.000 0.973 42 D HN 0.086 nan 8.370 nan 0.000 0.460 43 V N 1.814 121.690 119.914 -0.063 0.000 2.332 43 V HA -0.262 3.858 4.120 0.000 0.000 0.248 43 V C 2.430 178.496 176.094 -0.047 0.000 1.055 43 V CA 1.625 63.891 62.300 -0.057 0.000 1.038 43 V CB -0.473 31.287 31.823 -0.105 0.000 0.651 43 V HN 0.163 nan 8.190 nan 0.000 0.450 44 K N -0.232 120.126 120.400 -0.070 0.000 2.063 44 K HA -0.263 4.057 4.320 0.000 0.000 0.208 44 K C 2.222 178.799 176.600 -0.039 0.000 1.048 44 K CA 1.856 58.112 56.287 -0.051 0.000 0.928 44 K CB -0.186 32.277 32.500 -0.062 0.000 0.713 44 K HN 0.449 nan 8.250 nan 0.000 0.442 45 E N 1.177 121.354 120.200 -0.039 0.000 2.031 45 E HA -0.162 4.189 4.350 0.000 0.000 0.193 45 E C 1.801 178.376 176.600 -0.041 0.000 0.994 45 E CA 1.628 58.005 56.400 -0.038 0.000 0.800 45 E CB -0.297 29.387 29.700 -0.026 0.000 0.752 45 E HN 0.242 nan 8.360 nan 0.000 0.447 46 A N 1.038 123.848 122.820 -0.017 0.000 1.881 46 A HA -0.254 4.066 4.320 0.000 0.000 0.219 46 A C 2.408 179.943 177.584 -0.082 0.000 1.215 46 A CA 2.181 54.213 52.037 -0.009 0.000 0.648 46 A CB -1.289 17.745 19.000 0.057 0.000 0.832 46 A HN 0.388 nan 8.150 nan 0.000 0.455 47 L N -0.956 120.254 121.223 -0.022 0.000 2.137 47 L HA -0.275 4.065 4.340 0.000 0.000 0.213 47 L C 2.451 179.267 176.870 -0.091 0.000 1.085 47 L CA 1.993 56.840 54.840 0.012 0.000 0.760 47 L CB -0.488 41.634 42.059 0.105 0.000 0.893 47 L HN 0.418 nan 8.230 nan 0.000 0.434 48 K N -0.209 120.112 120.400 -0.130 0.000 2.288 48 K HA -0.054 4.266 4.320 0.000 0.000 0.201 48 K C 1.832 178.301 176.600 -0.219 0.000 1.048 48 K CA 0.684 56.855 56.287 -0.192 0.000 0.956 48 K CB 0.020 32.439 32.500 -0.136 0.000 0.746 48 K HN 0.335 nan 8.250 nan 0.000 0.461 49 R N 0.545 120.900 120.500 -0.243 0.000 2.317 49 R HA 0.173 4.513 4.340 0.000 0.000 0.208 49 R C 0.184 176.172 176.300 -0.520 0.000 0.914 49 R CA -0.068 55.848 56.100 -0.307 0.000 1.060 49 R CB 0.079 30.225 30.300 -0.258 0.000 1.015 49 R HN 0.080 nan 8.270 nan 0.000 0.498 50 L N 2.641 123.593 121.223 -0.451 0.000 2.416 50 L HA 0.196 4.536 4.340 0.000 0.000 0.272 50 L C -2.009 174.754 176.870 -0.178 0.000 1.161 50 L CA -1.897 52.720 54.840 -0.371 0.000 0.845 50 L CB 0.480 42.472 42.059 -0.113 0.000 1.119 50 L HN -0.257 nan 8.230 nan 0.000 0.464 51 P HA 0.045 nan 4.420 nan 0.000 0.268 51 P C 0.179 177.479 177.300 -0.000 0.000 1.205 51 P CA -0.299 62.792 63.100 -0.016 0.000 0.771 51 P CB 0.778 32.505 31.700 0.045 0.000 0.858 52 K N 3.586 123.980 120.400 -0.011 0.000 2.044 52 K HA -0.309 4.011 4.320 0.000 0.000 0.224 52 K C 1.342 177.981 176.600 0.064 0.000 1.056 52 K CA 2.785 59.083 56.287 0.018 0.000 0.962 52 K CB -0.968 31.534 32.500 0.003 0.000 0.730 52 K HN 0.647 nan 8.250 nan 0.000 0.453 53 D N -0.104 120.316 120.400 0.033 0.000 2.123 53 D HA -0.204 4.436 4.640 0.000 0.000 0.196 53 D C 1.996 178.298 176.300 0.003 0.000 0.992 53 D CA 1.545 55.557 54.000 0.020 0.000 0.833 53 D CB -0.573 40.232 40.800 0.009 0.000 0.954 53 D HN 0.350 nan 8.370 nan 0.000 0.455 54 L N -1.283 119.940 121.223 -0.000 0.000 2.191 54 L HA -0.127 4.213 4.340 0.000 0.000 0.212 54 L C 2.294 179.085 176.870 -0.130 0.000 1.103 54 L CA 0.917 55.712 54.840 -0.074 0.000 0.769 54 L CB -0.379 41.658 42.059 -0.037 0.000 0.908 54 L HN 0.115 nan 8.230 nan 0.000 0.438 55 Y N 0.530 120.740 120.300 -0.150 0.000 2.314 55 Y HA -0.092 4.458 4.550 -0.000 0.000 0.294 55 Y C 2.420 178.262 175.900 -0.096 0.000 1.119 55 Y CA 1.192 59.208 58.100 -0.139 0.000 1.179 55 Y CB -0.015 38.383 38.460 -0.102 0.000 1.025 55 Y HN 0.140 nan 8.280 nan 0.000 0.541 56 N N 0.624 119.318 118.700 -0.011 0.000 2.396 56 N HA -0.125 4.615 4.740 0.000 0.000 0.180 56 N C 1.423 176.887 175.510 -0.078 0.000 1.028 56 N CA 1.399 54.413 53.050 -0.060 0.000 0.893 56 N CB -0.044 38.457 38.487 0.025 0.000 0.967 56 N HN 0.601 nan 8.380 nan 0.000 0.440 57 E N 0.475 120.625 120.200 -0.084 0.000 2.051 57 E HA -0.046 4.304 4.350 0.000 0.000 0.189 57 E C 2.004 178.569 176.600 -0.058 0.000 0.979 57 E CA 0.321 56.701 56.400 -0.033 0.000 0.803 57 E CB 0.017 29.686 29.700 -0.050 0.000 0.761 57 E HN 0.213 nan 8.360 nan 0.000 0.451 58 R N 0.852 121.219 120.500 -0.221 0.000 2.120 58 R HA -0.178 4.162 4.340 0.000 0.000 0.234 58 R C 2.172 178.356 176.300 -0.194 0.000 1.123 58 R CA 1.435 57.386 56.100 -0.248 0.000 0.975 58 R CB -0.136 29.911 30.300 -0.420 0.000 0.866 58 R HN 0.164 nan 8.270 nan 0.000 0.446 59 M N -0.036 119.404 119.600 -0.267 0.000 2.099 59 M HA -0.101 4.379 4.480 0.000 0.000 0.262 59 M C 1.836 178.095 176.300 -0.069 0.000 1.067 59 M CA 1.579 56.741 55.300 -0.231 0.000 1.124 59 M CB -0.449 31.968 32.600 -0.304 0.000 1.353 59 M HN 0.206 nan 8.290 nan 0.000 0.410 60 F N 0.820 120.693 119.950 -0.129 0.000 2.069 60 F HA -0.206 4.321 4.527 0.000 0.000 0.298 60 F C 2.232 178.004 175.800 -0.046 0.000 1.113 60 F CA 1.892 59.849 58.000 -0.071 0.000 1.214 60 F CB -0.543 38.426 39.000 -0.052 0.000 0.978 60 F HN 0.079 nan 8.300 nan 0.000 0.474 61 R N 0.320 120.765 120.500 -0.091 0.000 2.113 61 R HA -0.238 4.102 4.340 0.000 0.000 0.244 61 R C 2.341 178.521 176.300 -0.200 0.000 1.142 61 R CA 2.330 58.340 56.100 -0.150 0.000 0.953 61 R CB -0.876 29.427 30.300 0.005 0.000 0.860 61 R HN 0.402 nan 8.270 nan 0.000 0.438 62 I N 0.557 121.035 120.570 -0.153 0.000 2.202 62 I HA -0.243 3.927 4.170 0.000 0.000 0.242 62 I C 2.672 178.685 176.117 -0.174 0.000 1.091 62 I CA 1.021 62.235 61.300 -0.143 0.000 1.368 62 I CB -0.256 37.676 38.000 -0.114 0.000 1.058 62 I HN 0.100 nan 8.210 nan 0.000 0.410 63 K N 1.008 121.292 120.400 -0.192 0.000 2.280 63 K HA -0.178 4.142 4.320 0.000 0.000 0.202 63 K C 2.203 178.663 176.600 -0.232 0.000 1.047 63 K CA 1.056 57.242 56.287 -0.169 0.000 0.942 63 K CB -0.063 32.375 32.500 -0.103 0.000 0.739 63 K HN 0.218 nan 8.250 nan 0.000 0.457 64 R N -0.034 120.231 120.500 -0.391 0.000 2.100 64 R HA 0.021 4.361 4.340 0.000 0.000 0.220 64 R C 1.968 178.159 176.300 -0.182 0.000 1.091 64 R CA 0.980 56.842 56.100 -0.396 0.000 0.986 64 R CB -0.051 29.821 30.300 -0.714 0.000 0.888 64 R HN 0.139 nan 8.270 nan 0.000 0.444 65 A N 1.218 123.949 122.820 -0.149 0.000 1.930 65 A HA -0.056 4.264 4.320 0.000 0.000 0.217 65 A C 2.228 179.743 177.584 -0.115 0.000 1.175 65 A CA 0.786 52.787 52.037 -0.061 0.000 0.627 65 A CB -0.370 18.559 19.000 -0.118 0.000 0.815 65 A HN 0.269 nan 8.150 nan 0.000 0.443 66 L N -0.435 120.703 121.223 -0.142 0.000 2.056 66 L HA -0.171 4.169 4.340 0.000 0.000 0.207 66 L C 2.500 179.312 176.870 -0.096 0.000 1.078 66 L CA 1.702 56.462 54.840 -0.133 0.000 0.749 66 L CB -0.613 41.376 42.059 -0.115 0.000 0.901 66 L HN 0.496 nan 8.230 nan 0.000 0.433 67 D N 0.622 120.973 120.400 -0.082 0.000 2.149 67 D HA -0.189 4.451 4.640 0.000 0.000 0.198 67 D C 2.300 178.581 176.300 -0.032 0.000 0.990 67 D CA 1.214 55.180 54.000 -0.056 0.000 0.839 67 D CB 0.161 40.929 40.800 -0.053 0.000 0.948 67 D HN 0.283 nan 8.370 nan 0.000 0.460 68 L N 0.236 121.461 121.223 0.003 0.000 1.976 68 L HA -0.172 4.168 4.340 0.000 0.000 0.209 68 L C 2.829 179.734 176.870 0.057 0.000 1.071 68 L CA 1.247 56.128 54.840 0.069 0.000 0.746 68 L CB -0.708 41.469 42.059 0.197 0.000 0.890 68 L HN 0.029 nan 8.230 nan 0.000 0.432 69 S N 0.185 115.912 115.700 0.045 0.000 2.402 69 S HA -0.195 4.275 4.470 0.000 0.000 0.233 69 S C 1.871 176.326 174.600 -0.243 0.000 1.030 69 S CA 1.805 59.968 58.200 -0.062 0.000 1.003 69 S CB -0.314 62.792 63.200 -0.155 0.000 0.813 69 S HN 0.390 nan 8.310 nan 0.000 0.477 70 L N 0.158 121.269 121.223 -0.187 0.000 2.156 70 L HA 0.213 4.553 4.340 0.000 0.000 0.208 70 L C 1.819 178.545 176.870 -0.240 0.000 1.095 70 L CA 1.681 56.390 54.840 -0.219 0.000 0.770 70 L CB -0.648 41.346 42.059 -0.108 0.000 0.914 70 L HN 0.036 nan 8.230 nan 0.000 0.439 71 K N -1.684 118.638 120.400 -0.131 0.000 2.365 71 K HA 0.028 4.348 4.320 0.000 0.000 0.197 71 K C -0.186 176.458 176.600 0.074 0.000 1.042 71 K CA 0.541 56.817 56.287 -0.018 0.000 0.987 71 K CB -0.122 32.388 32.500 0.016 0.000 0.779 71 K HN 0.394 nan 8.250 nan 0.000 0.484 72 H N 0.144 119.240 119.070 0.042 0.000 2.933 72 H HA -0.117 4.439 4.556 0.000 0.000 0.301 72 H C -0.304 175.042 175.328 0.030 0.000 1.280 72 H CA 0.511 56.584 56.048 0.042 0.000 1.155 72 H CB -0.975 28.802 29.762 0.025 0.000 1.379 72 H HN 0.130 nan 8.280 nan 0.000 0.419 73 R N -0.056 120.506 120.500 0.103 0.000 3.076 73 R HA 0.798 5.138 4.340 0.000 0.000 0.239 73 R C 1.031 177.301 176.300 -0.050 0.000 1.392 73 R CA -0.450 55.675 56.100 0.042 0.000 1.044 73 R CB 1.612 31.938 30.300 0.042 0.000 1.389 73 R HN 0.272 nan 8.270 nan 0.000 0.498 74 I N -2.771 117.746 120.570 -0.089 0.000 3.352 74 I HA 0.483 4.653 4.170 0.000 0.000 0.316 74 I C -0.790 175.306 176.117 -0.034 0.000 1.214 74 I CA -1.271 59.887 61.300 -0.236 0.000 0.934 74 I CB 1.449 39.225 38.000 -0.372 0.000 1.310 74 I HN 0.157 nan 8.210 nan 0.000 0.475 75 L N 1.427 122.656 121.223 0.011 0.000 2.418 75 L HA 0.448 4.788 4.340 0.000 0.000 0.265 75 L C -2.283 174.838 176.870 0.418 0.000 1.143 75 L CA -1.523 53.441 54.840 0.207 0.000 0.809 75 L CB 0.425 42.627 42.059 0.238 0.000 1.124 75 L HN 0.315 nan 8.230 nan 0.000 0.456 76 P HA -0.003 nan 4.420 nan 0.000 0.271 76 P C 0.273 177.479 177.300 -0.156 0.000 1.226 76 P CA -0.184 62.953 63.100 0.062 0.000 0.765 76 P CB 0.631 32.336 31.700 0.008 0.000 0.835 77 K N 4.044 124.091 120.400 -0.589 0.000 2.192 77 K HA -0.353 3.967 4.320 0.000 0.000 0.214 77 K C 0.937 176.929 176.600 -1.014 0.000 1.046 77 K CA 2.455 57.761 56.287 -1.634 0.000 0.937 77 K CB -0.211 31.644 32.500 -1.076 0.000 0.734 77 K HN 0.406 nan 8.250 nan 0.000 0.473 78 E N 0.582 120.519 120.200 -0.437 0.000 2.070 78 E HA -0.210 4.140 4.350 0.000 0.000 0.197 78 E C 2.028 178.585 176.600 -0.071 0.000 1.004 78 E CA 1.967 58.244 56.400 -0.205 0.000 0.805 78 E CB -0.143 29.492 29.700 -0.108 0.000 0.744 78 E HN 0.571 nan 8.360 nan 0.000 0.451 79 Q N -0.267 119.547 119.800 0.023 0.000 2.482 79 Q HA -0.043 4.297 4.340 0.000 0.000 0.209 79 Q C -0.341 175.848 176.000 0.314 0.000 0.961 79 Q CA -0.092 55.806 55.803 0.159 0.000 0.945 79 Q CB 0.026 28.864 28.738 0.167 0.000 1.012 79 Q HN 0.254 nan 8.270 nan 0.000 0.515 80 W N 1.585 122.898 121.300 0.022 0.000 2.193 80 W HA 0.072 4.732 4.660 0.000 0.000 0.338 80 W C 0.487 177.047 176.519 0.069 0.000 1.310 80 W CA -1.314 56.051 57.345 0.033 0.000 1.243 80 W CB -0.037 29.429 29.460 0.010 0.000 1.165 80 W HN -0.232 nan 8.180 nan 0.000 0.566 81 V N 3.962 124.057 119.914 0.303 0.000 2.843 81 V HA 0.003 4.123 4.120 0.000 0.000 0.305 81 V C 0.433 176.682 176.094 0.260 0.000 1.065 81 V CA -0.360 62.097 62.300 0.262 0.000 1.116 81 V CB 0.137 32.145 31.823 0.310 0.000 0.968 81 V HN 0.325 nan 8.190 nan 0.000 0.487 82 K N 2.332 122.816 120.400 0.141 0.000 2.182 82 K HA 0.282 4.602 4.320 0.000 0.000 0.262 82 K C 0.399 176.889 176.600 -0.184 0.000 0.957 82 K CA -0.703 55.609 56.287 0.041 0.000 0.842 82 K CB 1.169 33.693 32.500 0.040 0.000 1.099 82 K HN 0.601 nan 8.250 nan 0.000 0.438 83 Y N 3.281 123.234 120.300 -0.579 0.000 2.172 83 Y HA -0.347 4.203 4.550 0.000 0.000 0.280 83 Y C 1.585 177.246 175.900 -0.399 0.000 1.209 83 Y CA 2.335 59.886 58.100 -0.915 0.000 1.171 83 Y CB 0.214 38.299 38.460 -0.624 0.000 0.965 83 Y HN 0.676 nan 8.280 nan 0.000 0.520 84 E N -0.588 119.359 120.200 -0.422 0.000 2.447 84 E HA -0.048 4.302 4.350 0.000 0.000 0.195 84 E C 0.864 177.331 176.600 -0.221 0.000 1.028 84 E CA 0.754 56.924 56.400 -0.384 0.000 0.876 84 E CB -0.258 29.336 29.700 -0.177 0.000 0.885 84 E HN 0.679 nan 8.360 nan 0.000 0.500 85 E N 1.338 121.451 120.200 -0.144 0.000 2.465 85 E HA 0.045 4.395 4.350 0.000 0.000 0.195 85 E C -0.192 176.404 176.600 -0.005 0.000 1.028 85 E CA -0.173 56.199 56.400 -0.048 0.000 0.899 85 E CB 0.319 30.020 29.700 0.003 0.000 1.032 85 E HN 0.146 nan 8.360 nan 0.000 0.468 86 D N 2.877 123.253 120.400 -0.040 0.000 2.336 86 D HA 0.007 4.647 4.640 0.000 0.000 0.249 86 D C -0.328 176.006 176.300 0.057 0.000 1.213 86 D CA -0.201 53.845 54.000 0.076 0.000 0.870 86 D CB 0.645 41.545 40.800 0.167 0.000 1.076 86 D HN 0.042 nan 8.370 nan 0.000 0.483 87 K N 4.147 124.610 120.400 0.105 0.000 2.316 87 K HA 0.314 4.634 4.320 0.000 0.000 0.289 87 K C -2.299 174.350 176.600 0.082 0.000 1.070 87 K CA -1.415 54.934 56.287 0.103 0.000 0.928 87 K CB 1.243 33.835 32.500 0.153 0.000 1.039 87 K HN 0.117 nan 8.250 nan 0.000 0.480 88 P HA -0.016 nan 4.420 nan 0.000 0.225 88 P C -0.201 177.060 177.300 -0.066 0.000 1.813 88 P CA -0.473 62.579 63.100 -0.080 0.000 1.013 88 P CB -0.461 31.214 31.700 -0.041 0.000 1.961 89 Y N 0.553 120.901 120.300 0.080 0.000 2.333 89 Y HA -0.072 4.478 4.550 -0.000 0.000 0.290 89 Y C 1.456 177.469 175.900 0.188 0.000 1.144 89 Y CA 0.804 58.973 58.100 0.116 0.000 1.228 89 Y CB -1.038 37.491 38.460 0.115 0.000 0.985 89 Y HN 0.095 nan 8.280 nan 0.000 0.542 90 L N 0.393 121.574 121.223 -0.071 0.000 2.425 90 L HA 0.179 4.519 4.340 0.000 0.000 0.215 90 L C 2.322 179.259 176.870 0.112 0.000 1.065 90 L CA 1.311 56.260 54.840 0.181 0.000 0.842 90 L CB -0.607 41.467 42.059 0.025 0.000 1.033 90 L HN 0.257 nan 8.230 nan 0.000 0.474 91 E N 0.828 121.010 120.200 -0.029 0.000 2.136 91 E HA -0.255 4.095 4.350 0.000 0.000 0.208 91 E C -0.803 175.792 176.600 -0.010 0.000 1.035 91 E CA 2.621 59.007 56.400 -0.024 0.000 0.838 91 E CB -0.940 28.734 29.700 -0.045 0.000 0.748 91 E HN 0.417 nan 8.360 nan 0.000 0.459 92 P HA -0.141 nan 4.420 nan 0.000 0.220 92 P C 0.876 178.112 177.300 -0.107 0.000 1.152 92 P CA 1.396 64.427 63.100 -0.115 0.000 0.812 92 P CB -0.198 31.377 31.700 -0.208 0.000 0.792 93 Y N 0.132 120.444 120.300 0.020 0.000 2.109 93 Y HA -0.159 4.391 4.550 0.000 0.000 0.285 93 Y C 2.687 178.593 175.900 0.009 0.000 1.131 93 Y CA 0.540 58.653 58.100 0.021 0.000 1.121 93 Y CB -1.305 37.180 38.460 0.041 0.000 0.987 93 Y HN -0.169 nan 8.280 nan 0.000 0.495 94 L N 1.091 122.427 121.223 0.188 0.000 2.051 94 L HA -0.273 4.067 4.340 0.000 0.000 0.214 94 L C 1.907 178.809 176.870 0.052 0.000 1.076 94 L CA 1.884 56.779 54.840 0.091 0.000 0.758 94 L CB -0.744 41.348 42.059 0.055 0.000 0.890 94 L HN 0.123 nan 8.230 nan 0.000 0.433 95 K N -0.773 119.648 120.400 0.035 0.000 2.147 95 K HA -0.232 4.088 4.320 0.000 0.000 0.205 95 K C 1.998 178.609 176.600 0.019 0.000 1.049 95 K CA 1.462 57.759 56.287 0.017 0.000 0.936 95 K CB -0.095 32.406 32.500 0.001 0.000 0.722 95 K HN 0.399 nan 8.250 nan 0.000 0.446 96 E N 1.091 121.308 120.200 0.028 0.000 2.072 96 E HA -0.109 4.241 4.350 0.000 0.000 0.190 96 E C 1.799 178.419 176.600 0.033 0.000 0.982 96 E CA 0.850 57.266 56.400 0.028 0.000 0.803 96 E CB -0.039 29.683 29.700 0.038 0.000 0.755 96 E HN -0.034 nan 8.360 nan 0.000 0.453 97 V N 0.973 120.915 119.914 0.046 0.000 2.343 97 V HA -0.243 3.877 4.120 0.000 0.000 0.247 97 V C 2.350 178.456 176.094 0.020 0.000 1.051 97 V CA 1.906 64.225 62.300 0.032 0.000 1.036 97 V CB -0.452 31.392 31.823 0.035 0.000 0.654 97 V HN 0.356 nan 8.190 nan 0.000 0.451 98 I N -0.460 120.122 120.570 0.020 0.000 2.676 98 I HA -0.151 4.019 4.170 0.000 0.000 0.259 98 I C 2.599 178.727 176.117 0.017 0.000 1.194 98 I CA 1.166 62.476 61.300 0.016 0.000 1.473 98 I CB -0.343 37.666 38.000 0.015 0.000 1.096 98 I HN 0.230 nan 8.210 nan 0.000 0.443 99 R N 1.267 121.777 120.500 0.017 0.000 2.100 99 R HA -0.067 4.273 4.340 0.000 0.000 0.220 99 R C 1.966 178.276 176.300 0.017 0.000 1.091 99 R CA 0.883 56.994 56.100 0.018 0.000 0.986 99 R CB 0.101 30.409 30.300 0.015 0.000 0.888 99 R HN 0.308 nan 8.270 nan 0.000 0.444 100 E N 0.107 120.314 120.200 0.012 0.000 2.106 100 E HA -0.192 4.158 4.350 0.000 0.000 0.192 100 E C 2.042 178.646 176.600 0.005 0.000 0.984 100 E CA 0.882 57.283 56.400 0.002 0.000 0.806 100 E CB -0.012 29.686 29.700 -0.003 0.000 0.750 100 E HN 0.237 nan 8.360 nan 0.000 0.458 101 R N 0.773 121.279 120.500 0.011 0.000 2.075 101 R HA -0.088 4.252 4.340 0.000 0.000 0.232 101 R C 2.327 178.644 176.300 0.028 0.000 1.126 101 R CA 0.839 56.948 56.100 0.015 0.000 0.963 101 R CB -0.117 30.191 30.300 0.013 0.000 0.858 101 R HN 0.164 nan 8.270 nan 0.000 0.435 102 L N 0.507 121.749 121.223 0.031 0.000 2.131 102 L HA -0.169 4.171 4.340 0.000 0.000 0.210 102 L C 2.565 179.473 176.870 0.063 0.000 1.092 102 L CA 1.462 56.328 54.840 0.042 0.000 0.759 102 L CB -0.526 41.554 42.059 0.036 0.000 0.903 102 L HN 0.398 nan 8.230 nan 0.000 0.435 103 E N 0.656 120.894 120.200 0.063 0.000 2.017 103 E HA -0.246 4.104 4.350 0.000 0.000 0.193 103 E C 2.349 179.031 176.600 0.136 0.000 0.997 103 E CA 1.230 57.690 56.400 0.100 0.000 0.804 103 E CB 0.038 29.771 29.700 0.055 0.000 0.757 103 E HN 0.323 nan 8.360 nan 0.000 0.448 104 R N 0.421 120.965 120.500 0.073 0.000 2.115 104 R HA -0.221 4.119 4.340 0.000 0.000 0.239 104 R C 2.506 178.885 176.300 0.132 0.000 1.133 104 R CA 2.144 58.293 56.100 0.081 0.000 0.935 104 R CB -0.518 29.798 30.300 0.027 0.000 0.853 104 R HN 0.362 nan 8.270 nan 0.000 0.433 105 E N 0.044 120.297 120.200 0.089 0.000 2.086 105 E HA -0.261 4.089 4.350 0.000 0.000 0.200 105 E C 2.026 178.683 176.600 0.094 0.000 1.012 105 E CA 1.595 58.041 56.400 0.078 0.000 0.812 105 E CB -0.177 29.554 29.700 0.053 0.000 0.743 105 E HN 0.435 nan 8.360 nan 0.000 0.453 106 A N 1.003 123.888 122.820 0.109 0.000 1.898 106 A HA -0.170 4.150 4.320 0.000 0.000 0.216 106 A C 1.884 179.537 177.584 0.115 0.000 1.181 106 A CA 0.845 52.938 52.037 0.093 0.000 0.620 106 A CB -0.864 18.190 19.000 0.090 0.000 0.819 106 A HN 0.535 nan 8.150 nan 0.000 0.442 107 W N 1.469 122.770 121.300 0.002 0.000 2.421 107 W HA -0.095 4.565 4.660 0.000 0.000 0.270 107 W C 0.842 177.361 176.519 0.001 0.000 1.233 107 W CA 1.557 58.903 57.345 0.001 0.000 1.226 107 W CB -0.215 29.246 29.460 0.002 0.000 1.121 107 W HN 0.434 nan 8.180 nan 0.000 0.579 108 N N 0.254 119.083 118.700 0.215 0.000 2.422 108 N HA -0.056 4.684 4.740 0.000 0.000 0.181 108 N C 1.288 176.826 175.510 0.047 0.000 1.080 108 N CA 0.680 53.813 53.050 0.137 0.000 0.893 108 N CB -0.082 38.478 38.487 0.121 0.000 0.973 108 N HN 0.304 nan 8.380 nan 0.000 0.456 109 K N 0.559 120.970 120.400 0.017 0.000 2.262 109 K HA 0.102 4.422 4.320 0.000 0.000 0.200 109 K C 0.812 177.380 176.600 -0.054 0.000 1.049 109 K CA 0.297 56.577 56.287 -0.011 0.000 0.979 109 K CB 0.472 32.969 32.500 -0.006 0.000 0.773 109 K HN 0.054 nan 8.250 nan 0.000 0.474 110 K N 0.000 120.333 120.400 -0.112 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.177 56.287 -0.183 0.000 0.838 110 K CB 0.000 32.277 32.500 -0.371 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543