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 3l70_1_S DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPEDLYNERM 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 0.000 174.917 174.900 0.028 0.000 0.946 10 G CA 0.000 45.114 45.100 0.023 0.000 0.502 11 R N -0.103 120.412 120.500 0.026 0.000 2.526 11 R HA 0.091 4.431 4.340 -0.000 0.000 0.223 11 R C 1.750 178.065 176.300 0.024 0.000 1.250 11 R CA -0.060 56.058 56.100 0.030 0.000 1.227 11 R CB -0.133 30.184 30.300 0.027 0.000 1.109 11 R HN 0.363 nan 8.270 nan 0.000 0.499 12 L N 0.465 121.701 121.223 0.021 0.000 2.115 12 L HA -0.015 4.325 4.340 -0.000 0.000 0.200 12 L C 1.889 178.771 176.870 0.020 0.000 1.094 12 L CA 1.535 56.383 54.840 0.014 0.000 0.769 12 L CB -0.391 41.673 42.059 0.008 0.000 0.931 12 L HN 0.136 nan 8.230 nan 0.000 0.455 13 M N -1.735 117.883 119.600 0.029 0.000 2.630 13 M HA -0.062 4.418 4.480 -0.000 0.000 0.254 13 M C 1.273 177.612 176.300 0.065 0.000 1.092 13 M CA 1.258 56.585 55.300 0.046 0.000 1.087 13 M CB -1.424 31.204 32.600 0.047 0.000 1.453 13 M HN 0.315 nan 8.290 nan 0.000 0.509 14 D N 1.894 122.329 120.400 0.058 0.000 2.309 14 D HA -0.088 4.552 4.640 -0.000 0.000 0.212 14 D C 1.844 178.166 176.300 0.036 0.000 0.968 14 D CA 0.819 54.864 54.000 0.074 0.000 0.882 14 D CB 0.230 41.072 40.800 0.070 0.000 0.918 14 D HN 0.564 nan 8.370 nan 0.000 0.503 15 R N -0.349 120.165 120.500 0.023 0.000 2.103 15 R HA 0.145 4.485 4.340 -0.000 0.000 0.212 15 R C 2.632 178.961 176.300 0.048 0.000 1.107 15 R CA -0.034 56.066 56.100 -0.000 0.000 1.025 15 R CB -0.254 30.051 30.300 0.008 0.000 0.929 15 R HN 0.147 nan 8.270 nan 0.000 0.456 16 I N 1.523 122.148 120.570 0.090 0.000 2.143 16 I HA -0.381 3.789 4.170 -0.000 0.000 0.245 16 I C 2.551 178.853 176.117 0.308 0.000 1.068 16 I CA 1.695 63.114 61.300 0.199 0.000 1.326 16 I CB -0.324 37.755 38.000 0.132 0.000 1.028 16 I HN 0.181 nan 8.210 nan 0.000 0.412 17 R N 0.575 121.185 120.500 0.184 0.000 2.094 17 R HA -0.249 4.091 4.340 -0.000 0.000 0.239 17 R C 2.370 178.706 176.300 0.059 0.000 1.137 17 R CA 1.842 58.071 56.100 0.214 0.000 0.943 17 R CB -0.491 29.953 30.300 0.241 0.000 0.850 17 R HN 0.330 nan 8.270 nan 0.000 0.433 18 K N 0.002 120.160 120.400 -0.403 0.000 2.152 18 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 18 K C 1.923 178.442 176.600 -0.135 0.000 1.048 18 K CA 1.614 57.421 56.287 -0.801 0.000 0.933 18 K CB -0.177 31.840 32.500 -0.805 0.000 0.721 18 K HN 0.255 nan 8.250 nan 0.000 0.447 19 W N 0.437 121.684 121.300 -0.088 0.000 2.378 19 W HA -0.240 4.420 4.660 -0.000 0.000 0.313 19 W C 1.918 178.472 176.519 0.059 0.000 1.197 19 W CA 1.594 58.940 57.345 0.001 0.000 1.304 19 W CB -0.821 28.653 29.460 0.023 0.000 1.148 19 W HN 0.124 nan 8.180 nan 0.000 0.494 20 Y N 0.035 120.229 120.300 -0.177 0.000 2.128 20 Y HA -0.345 4.205 4.550 -0.000 0.000 0.284 20 Y C 2.572 178.277 175.900 -0.325 0.000 1.154 20 Y CA 2.530 60.361 58.100 -0.449 0.000 1.149 20 Y CB -1.578 36.884 38.460 0.004 0.000 0.976 20 Y HN 0.195 nan 8.280 nan 0.000 0.505 21 Y N 1.191 121.397 120.300 -0.155 0.000 2.139 21 Y HA -0.362 4.188 4.550 -0.000 0.000 0.282 21 Y C 2.177 177.814 175.900 -0.439 0.000 1.179 21 Y CA 2.413 60.407 58.100 -0.177 0.000 1.161 21 Y CB -0.570 37.998 38.460 0.179 0.000 0.970 21 Y HN 0.210 nan 8.280 nan 0.000 0.511 22 N N -0.175 118.363 118.700 -0.270 0.000 2.354 22 N HA -0.045 4.695 4.740 -0.000 0.000 0.179 22 N C 1.873 177.061 175.510 -0.538 0.000 1.021 22 N CA 0.955 53.803 53.050 -0.337 0.000 0.887 22 N CB -0.288 38.122 38.487 -0.129 0.000 0.974 22 N HN 0.502 nan 8.380 nan 0.000 0.437 23 A N 1.338 123.693 122.820 -0.775 0.000 1.898 23 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 23 A C 2.408 179.579 177.584 -0.689 0.000 1.181 23 A CA 1.572 53.135 52.037 -0.790 0.000 0.620 23 A CB -0.705 17.578 19.000 -1.195 0.000 0.819 23 A HN 0.261 nan 8.150 nan 0.000 0.442 24 A N -1.432 120.863 122.820 -0.875 0.000 1.873 24 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 24 A C 2.373 179.650 177.584 -0.511 0.000 1.193 24 A CA 2.408 54.040 52.037 -0.676 0.000 0.629 24 A CB -1.333 17.267 19.000 -0.667 0.000 0.826 24 A HN 2.049 nan 8.150 nan 0.000 0.447 25 G N -2.176 106.199 108.800 -0.710 0.000 2.159 25 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.256 25 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.256 25 G C 0.631 175.272 174.900 -0.431 0.000 0.977 25 G CA 0.902 45.657 45.100 -0.576 0.000 0.652 25 G HN 1.272 nan 8.290 nan 0.000 0.531 26 F N 1.837 121.621 119.950 -0.276 0.000 2.365 26 F HA 0.041 4.568 4.527 -0.000 0.000 0.300 26 F C 1.983 177.712 175.800 -0.119 0.000 1.090 26 F CA 0.878 58.806 58.000 -0.120 0.000 1.408 26 F CB -0.775 38.131 39.000 -0.156 0.000 1.060 26 F HN 0.246 nan 8.300 nan 0.000 0.534 27 N N 1.913 120.342 118.700 -0.451 0.000 2.381 27 N HA -0.204 4.536 4.740 -0.000 0.000 0.182 27 N C 1.129 176.465 175.510 -0.290 0.000 1.025 27 N CA 1.184 54.111 53.050 -0.205 0.000 0.888 27 N CB -0.669 37.670 38.487 -0.247 0.000 0.965 27 N HN 0.452 nan 8.380 nan 0.000 0.438 28 K N -0.639 119.381 120.400 -0.634 0.000 2.365 28 K HA -0.048 4.272 4.320 -0.000 0.000 0.199 28 K C 0.594 176.830 176.600 -0.606 0.000 1.045 28 K CA 0.732 56.337 56.287 -1.135 0.000 0.962 28 K CB -0.118 31.602 32.500 -1.300 0.000 0.759 28 K HN 0.291 nan 8.250 nan 0.000 0.469 29 Y N -0.201 119.962 120.300 -0.227 0.000 2.457 29 Y HA 0.144 4.694 4.550 -0.000 0.000 0.263 29 Y C 1.301 177.181 175.900 -0.032 0.000 1.164 29 Y CA 0.205 58.244 58.100 -0.102 0.000 1.274 29 Y CB 0.977 39.388 38.460 -0.082 0.000 1.097 29 Y HN 0.184 nan 8.280 nan 0.000 0.523 30 G N 0.875 109.750 108.800 0.124 0.000 2.147 30 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 30 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 30 G C -0.209 174.787 174.900 0.161 0.000 1.005 30 G CA -0.032 45.157 45.100 0.149 0.000 0.713 30 G HN 0.249 nan 8.290 nan 0.000 0.515 31 L N 0.387 121.733 121.223 0.204 0.000 2.343 31 L HA 0.666 5.006 4.340 -0.000 0.000 0.275 31 L C 1.030 178.069 176.870 0.283 0.000 1.056 31 L CA -1.211 53.741 54.840 0.186 0.000 0.804 31 L CB 1.127 43.255 42.059 0.114 0.000 1.203 31 L HN 0.024 nan 8.230 nan 0.000 0.440 32 M N 1.452 121.171 119.600 0.198 0.000 2.291 32 M HA 0.247 4.727 4.480 -0.000 0.000 0.324 32 M C 1.184 177.476 176.300 -0.013 0.000 1.148 32 M CA -0.049 55.395 55.300 0.238 0.000 1.104 32 M CB 1.025 33.801 32.600 0.293 0.000 1.483 32 M HN 0.614 nan 8.290 nan 0.000 0.467 33 R N 0.854 121.377 120.500 0.039 0.000 2.094 33 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 33 R C 0.813 176.906 176.300 -0.345 0.000 1.137 33 R CA 2.309 58.214 56.100 -0.324 0.000 0.943 33 R CB -0.043 30.311 30.300 0.090 0.000 0.850 33 R HN 0.631 nan 8.270 nan 0.000 0.433 34 D N 0.486 120.738 120.400 -0.248 0.000 2.309 34 D HA -0.124 4.516 4.640 -0.000 0.000 0.212 34 D C 1.190 177.371 176.300 -0.199 0.000 0.968 34 D CA 0.991 54.786 54.000 -0.343 0.000 0.882 34 D CB -0.279 40.045 40.800 -0.793 0.000 0.918 34 D HN 0.297 nan 8.370 nan 0.000 0.503 35 D N -0.785 119.567 120.400 -0.080 0.000 2.224 35 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 35 D C 1.974 178.195 176.300 -0.131 0.000 0.965 35 D CA 1.138 55.132 54.000 -0.011 0.000 0.852 35 D CB -0.282 40.523 40.800 0.010 0.000 0.947 35 D HN 0.330 nan 8.370 nan 0.000 0.494 36 T N -1.777 112.619 114.554 -0.263 0.000 3.129 36 T HA 0.133 4.483 4.350 -0.000 0.000 0.251 36 T C 1.068 175.672 174.700 -0.160 0.000 1.117 36 T CA -0.255 61.684 62.100 -0.268 0.000 1.034 36 T CB -0.250 68.334 68.868 -0.474 0.000 0.968 36 T HN -0.026 nan 8.240 nan 0.000 0.526 37 L N 2.492 123.638 121.223 -0.129 0.000 2.490 37 L HA 0.216 4.556 4.340 -0.000 0.000 0.274 37 L C 0.437 177.310 176.870 0.005 0.000 1.201 37 L CA -0.916 53.888 54.840 -0.060 0.000 0.869 37 L CB 0.092 42.103 42.059 -0.079 0.000 1.123 37 L HN 0.307 nan 8.230 nan 0.000 0.484 38 Y N 3.450 123.711 120.300 -0.064 0.000 2.569 38 Y HA -0.021 4.529 4.550 -0.000 0.000 0.332 38 Y C 0.500 176.379 175.900 -0.036 0.000 1.120 38 Y CA -0.677 57.394 58.100 -0.048 0.000 1.416 38 Y CB 0.194 38.632 38.460 -0.037 0.000 1.210 38 Y HN 0.517 nan 8.280 nan 0.000 0.528 39 E N 5.933 125.799 120.200 -0.557 0.000 2.053 39 E HA -0.009 4.341 4.350 -0.000 0.000 0.297 39 E C -0.205 175.943 176.600 -0.753 0.000 1.173 39 E CA -0.221 55.868 56.400 -0.518 0.000 1.219 39 E CB -0.405 29.135 29.700 -0.266 0.000 1.103 39 E HN 0.676 nan 8.360 nan 0.000 0.476 40 D N 0.325 120.289 120.400 -0.725 0.000 2.348 40 D HA -0.041 4.599 4.640 -0.000 0.000 0.272 40 D C 0.681 176.850 176.300 -0.219 0.000 1.237 40 D CA -0.358 53.367 54.000 -0.458 0.000 1.042 40 D CB 0.481 41.163 40.800 -0.197 0.000 1.117 40 D HN -0.134 nan 8.370 nan 0.000 0.548 41 D N -0.824 119.509 120.400 -0.111 0.000 2.084 41 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 41 D C 1.538 177.806 176.300 -0.054 0.000 0.990 41 D CA 1.103 55.063 54.000 -0.067 0.000 0.826 41 D CB -0.384 40.396 40.800 -0.032 0.000 0.971 41 D HN 0.368 nan 8.370 nan 0.000 0.453 42 D N 0.317 120.691 120.400 -0.042 0.000 2.106 42 D HA -0.121 4.519 4.640 -0.000 0.000 0.191 42 D C 2.321 178.602 176.300 -0.032 0.000 0.997 42 D CA 0.629 54.614 54.000 -0.025 0.000 0.834 42 D CB -0.486 40.306 40.800 -0.013 0.000 0.956 42 D HN 0.046 nan 8.370 nan 0.000 0.448 43 V N 1.457 121.335 119.914 -0.060 0.000 2.392 43 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 43 V C 2.402 178.463 176.094 -0.054 0.000 1.059 43 V CA 1.513 63.775 62.300 -0.064 0.000 1.051 43 V CB -0.342 31.416 31.823 -0.109 0.000 0.658 43 V HN 0.211 nan 8.190 nan 0.000 0.455 44 K N -0.238 120.119 120.400 -0.072 0.000 2.057 44 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 44 K C 2.202 178.786 176.600 -0.027 0.000 1.049 44 K CA 1.628 57.885 56.287 -0.051 0.000 0.931 44 K CB -0.160 32.302 32.500 -0.063 0.000 0.714 44 K HN 0.436 nan 8.250 nan 0.000 0.440 45 E N 1.313 121.500 120.200 -0.023 0.000 2.047 45 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 45 E C 1.791 178.392 176.600 0.002 0.000 0.987 45 E CA 1.546 57.940 56.400 -0.010 0.000 0.799 45 E CB -0.231 29.468 29.700 -0.002 0.000 0.752 45 E HN 0.230 nan 8.360 nan 0.000 0.449 46 A N 0.802 123.630 122.820 0.014 0.000 1.873 46 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 46 A C 2.390 179.952 177.584 -0.037 0.000 1.193 46 A CA 1.818 53.873 52.037 0.031 0.000 0.629 46 A CB -1.047 17.982 19.000 0.048 0.000 0.826 46 A HN 0.366 nan 8.150 nan 0.000 0.447 47 L N -0.799 120.418 121.223 -0.010 0.000 2.129 47 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 47 L C 2.460 179.322 176.870 -0.015 0.000 1.087 47 L CA 1.860 56.717 54.840 0.029 0.000 0.757 47 L CB -0.413 41.702 42.059 0.093 0.000 0.896 47 L HN 0.384 nan 8.230 nan 0.000 0.434 48 K N -0.273 120.097 120.400 -0.049 0.000 2.283 48 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 48 K C 2.026 178.561 176.600 -0.108 0.000 1.048 48 K CA 0.834 57.061 56.287 -0.101 0.000 0.948 48 K CB -0.020 32.438 32.500 -0.069 0.000 0.742 48 K HN 0.343 nan 8.250 nan 0.000 0.458 49 R N 0.442 120.887 120.500 -0.091 0.000 2.246 49 R HA 0.147 4.487 4.340 -0.000 0.000 0.199 49 R C 0.433 176.606 176.300 -0.213 0.000 0.984 49 R CA -0.072 55.991 56.100 -0.061 0.000 1.015 49 R CB -0.028 30.339 30.300 0.111 0.000 0.930 49 R HN 0.069 nan 8.270 nan 0.000 0.475 50 L N 2.707 123.712 121.223 -0.364 0.000 2.514 50 L HA 0.061 4.401 4.340 -0.000 0.000 0.280 50 L C -1.959 174.833 176.870 -0.131 0.000 1.223 50 L CA -1.541 53.072 54.840 -0.379 0.000 0.864 50 L CB 0.011 41.969 42.059 -0.167 0.000 1.118 50 L HN -0.211 nan 8.230 nan 0.000 0.494 51 P HA 0.004 nan 4.420 nan 0.000 0.272 51 P C 0.366 177.673 177.300 0.010 0.000 1.230 51 P CA -0.300 62.805 63.100 0.008 0.000 0.788 51 P CB 0.682 32.413 31.700 0.051 0.000 0.949 52 E N 2.162 122.364 120.200 0.004 0.000 2.048 52 E HA -0.333 4.017 4.350 -0.000 0.000 0.202 52 E C 1.273 177.911 176.600 0.064 0.000 1.021 52 E CA 2.516 58.932 56.400 0.027 0.000 0.825 52 E CB -0.540 29.164 29.700 0.006 0.000 0.756 52 E HN 0.557 nan 8.360 nan 0.000 0.454 53 D N 0.689 121.106 120.400 0.028 0.000 2.116 53 D HA -0.244 4.396 4.640 -0.000 0.000 0.193 53 D C 2.168 178.459 176.300 -0.016 0.000 0.998 53 D CA 1.628 55.633 54.000 0.009 0.000 0.836 53 D CB -0.782 40.019 40.800 0.001 0.000 0.951 53 D HN 0.416 nan 8.370 nan 0.000 0.449 54 L N -1.240 119.966 121.223 -0.027 0.000 2.046 54 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 54 L C 2.645 179.415 176.870 -0.166 0.000 1.077 54 L CA 1.309 56.076 54.840 -0.122 0.000 0.747 54 L CB -0.604 41.390 42.059 -0.108 0.000 0.896 54 L HN 0.050 nan 8.230 nan 0.000 0.432 55 Y N 1.378 121.579 120.300 -0.164 0.000 2.145 55 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 55 Y C 2.534 178.375 175.900 -0.099 0.000 1.145 55 Y CA 1.728 59.746 58.100 -0.137 0.000 1.148 55 Y CB -0.159 38.242 38.460 -0.098 0.000 0.981 55 Y HN 0.219 nan 8.280 nan 0.000 0.507 56 N N 0.470 119.173 118.700 0.004 0.000 2.244 56 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 56 N C 1.594 177.058 175.510 -0.077 0.000 1.016 56 N CA 1.580 54.604 53.050 -0.043 0.000 0.866 56 N CB -0.263 38.246 38.487 0.037 0.000 0.980 56 N HN 0.589 nan 8.380 nan 0.000 0.430 57 E N 0.617 120.761 120.200 -0.093 0.000 2.106 57 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 57 E C 2.047 178.591 176.600 -0.094 0.000 0.984 57 E CA 0.515 56.879 56.400 -0.061 0.000 0.806 57 E CB 0.042 29.685 29.700 -0.096 0.000 0.750 57 E HN 0.259 nan 8.360 nan 0.000 0.458 58 R N 0.497 120.845 120.500 -0.253 0.000 2.075 58 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 58 R C 2.281 178.453 176.300 -0.213 0.000 1.126 58 R CA 1.374 57.308 56.100 -0.277 0.000 0.963 58 R CB -0.117 29.947 30.300 -0.393 0.000 0.858 58 R HN 0.118 nan 8.270 nan 0.000 0.435 59 M N -0.029 119.401 119.600 -0.284 0.000 2.080 59 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 59 M C 1.823 178.072 176.300 -0.084 0.000 1.068 59 M CA 1.701 56.864 55.300 -0.229 0.000 1.109 59 M CB -0.533 31.907 32.600 -0.267 0.000 1.342 59 M HN 0.234 nan 8.290 nan 0.000 0.405 60 F N 0.342 120.214 119.950 -0.131 0.000 2.134 60 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 60 F C 2.198 177.964 175.800 -0.056 0.000 1.097 60 F CA 1.717 59.672 58.000 -0.076 0.000 1.264 60 F CB -0.390 38.575 39.000 -0.058 0.000 1.001 60 F HN 0.063 nan 8.300 nan 0.000 0.479 61 R N 0.342 120.775 120.500 -0.112 0.000 2.083 61 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 61 R C 2.344 178.519 176.300 -0.208 0.000 1.137 61 R CA 2.173 58.179 56.100 -0.157 0.000 0.951 61 R CB -0.753 29.535 30.300 -0.020 0.000 0.851 61 R HN 0.372 nan 8.270 nan 0.000 0.434 62 I N 0.792 121.261 120.570 -0.167 0.000 2.179 62 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 62 I C 2.687 178.693 176.117 -0.185 0.000 1.088 62 I CA 1.279 62.485 61.300 -0.157 0.000 1.357 62 I CB -0.325 37.594 38.000 -0.135 0.000 1.051 62 I HN 0.186 nan 8.210 nan 0.000 0.409 63 K N 0.997 121.271 120.400 -0.209 0.000 2.063 63 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 63 K C 2.435 178.885 176.600 -0.250 0.000 1.048 63 K CA 1.355 57.525 56.287 -0.196 0.000 0.928 63 K CB -0.111 32.293 32.500 -0.159 0.000 0.713 63 K HN 0.113 nan 8.250 nan 0.000 0.442 64 R N 0.215 120.459 120.500 -0.426 0.000 2.091 64 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 64 R C 2.148 178.343 176.300 -0.174 0.000 1.136 64 R CA 1.513 57.367 56.100 -0.410 0.000 0.959 64 R CB -0.369 29.536 30.300 -0.658 0.000 0.856 64 R HN 0.329 nan 8.270 nan 0.000 0.437 65 A N 0.991 123.732 122.820 -0.132 0.000 1.902 65 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 65 A C 2.314 179.860 177.584 -0.064 0.000 1.181 65 A CA 1.045 53.068 52.037 -0.024 0.000 0.623 65 A CB -0.515 18.426 19.000 -0.099 0.000 0.818 65 A HN 0.294 nan 8.150 nan 0.000 0.443 66 L N -0.680 120.471 121.223 -0.119 0.000 2.083 66 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 66 L C 2.360 179.181 176.870 -0.082 0.000 1.083 66 L CA 1.900 56.672 54.840 -0.113 0.000 0.752 66 L CB -0.592 41.402 42.059 -0.108 0.000 0.899 66 L HN 0.525 nan 8.230 nan 0.000 0.433 67 D N 0.021 120.376 120.400 -0.075 0.000 2.144 67 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 67 D C 2.324 178.605 176.300 -0.031 0.000 0.978 67 D CA 0.904 54.870 54.000 -0.056 0.000 0.833 67 D CB 0.106 40.871 40.800 -0.060 0.000 0.961 67 D HN 0.176 nan 8.370 nan 0.000 0.470 68 L N -0.165 121.063 121.223 0.008 0.000 2.017 68 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 68 L C 2.596 179.501 176.870 0.058 0.000 1.073 68 L CA 1.181 56.052 54.840 0.053 0.000 0.745 68 L CB -0.680 41.458 42.059 0.130 0.000 0.894 68 L HN 0.102 nan 8.230 nan 0.000 0.432 69 S N 0.489 116.240 115.700 0.085 0.000 2.387 69 S HA -0.196 4.274 4.470 -0.000 0.000 0.230 69 S C 1.946 176.411 174.600 -0.226 0.000 1.035 69 S CA 1.844 60.039 58.200 -0.008 0.000 1.014 69 S CB -0.291 62.853 63.200 -0.094 0.000 0.836 69 S HN 0.400 nan 8.310 nan 0.000 0.466 70 L N 0.244 121.355 121.223 -0.187 0.000 2.109 70 L HA 0.240 4.580 4.340 -0.000 0.000 0.207 70 L C 1.966 178.670 176.870 -0.277 0.000 1.086 70 L CA 1.686 56.383 54.840 -0.238 0.000 0.760 70 L CB -0.745 41.243 42.059 -0.118 0.000 0.910 70 L HN 0.040 nan 8.230 nan 0.000 0.437 71 K N -1.570 118.741 120.400 -0.148 0.000 2.365 71 K HA -0.031 4.289 4.320 -0.000 0.000 0.199 71 K C -0.167 176.448 176.600 0.025 0.000 1.045 71 K CA 0.673 56.932 56.287 -0.047 0.000 0.962 71 K CB -0.205 32.291 32.500 -0.005 0.000 0.759 71 K HN 0.406 nan 8.250 nan 0.000 0.469 72 H N 0.220 119.310 119.070 0.033 0.000 2.880 72 H HA -0.129 4.427 4.556 -0.000 0.000 0.304 72 H C -0.457 174.875 175.328 0.008 0.000 1.259 72 H CA 0.584 56.648 56.048 0.028 0.000 1.153 72 H CB -1.092 28.681 29.762 0.017 0.000 1.395 72 H HN 0.190 nan 8.280 nan 0.000 0.420 73 R N -0.049 120.489 120.500 0.063 0.000 2.922 73 R HA 0.796 5.136 4.340 -0.000 0.000 0.256 73 R C 0.963 177.207 176.300 -0.094 0.000 1.138 73 R CA -0.537 55.568 56.100 0.008 0.000 0.995 73 R CB 2.136 32.446 30.300 0.015 0.000 1.226 73 R HN 0.259 nan 8.270 nan 0.000 0.481 74 I N -2.694 117.804 120.570 -0.121 0.000 3.354 74 I HA 0.487 4.657 4.170 -0.000 0.000 0.316 74 I C -0.734 175.353 176.117 -0.050 0.000 1.182 74 I CA -1.294 59.846 61.300 -0.266 0.000 0.942 74 I CB 1.524 39.281 38.000 -0.406 0.000 1.299 74 I HN 0.207 nan 8.210 nan 0.000 0.473 75 L N 1.544 122.771 121.223 0.007 0.000 2.436 75 L HA 0.442 4.782 4.340 -0.000 0.000 0.265 75 L C -2.195 174.899 176.870 0.374 0.000 1.168 75 L CA -1.464 53.489 54.840 0.188 0.000 0.815 75 L CB 0.416 42.615 42.059 0.234 0.000 1.109 75 L HN 0.353 nan 8.230 nan 0.000 0.462 76 P HA -0.015 nan 4.420 nan 0.000 0.269 76 P C 0.147 177.311 177.300 -0.226 0.000 1.209 76 P CA -0.175 62.944 63.100 0.032 0.000 0.776 76 P CB 0.522 32.212 31.700 -0.017 0.000 0.876 77 K N 2.246 122.267 120.400 -0.631 0.000 2.173 77 K HA -0.270 4.050 4.320 -0.000 0.000 0.207 77 K C 1.113 177.142 176.600 -0.952 0.000 1.046 77 K CA 1.946 57.297 56.287 -1.561 0.000 0.929 77 K CB -0.059 31.786 32.500 -1.091 0.000 0.720 77 K HN 0.387 nan 8.250 nan 0.000 0.453 78 E N 0.458 120.397 120.200 -0.434 0.000 2.110 78 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 78 E C 1.724 178.266 176.600 -0.097 0.000 0.988 78 E CA 1.272 57.544 56.400 -0.215 0.000 0.804 78 E CB -0.022 29.607 29.700 -0.119 0.000 0.745 78 E HN 0.410 nan 8.360 nan 0.000 0.458 79 Q N -0.508 119.275 119.800 -0.029 0.000 2.444 79 Q HA -0.015 4.325 4.340 -0.000 0.000 0.206 79 Q C -0.502 175.675 176.000 0.295 0.000 0.948 79 Q CA -0.229 55.651 55.803 0.128 0.000 0.946 79 Q CB 0.240 29.066 28.738 0.147 0.000 1.027 79 Q HN 0.227 nan 8.270 nan 0.000 0.513 80 W N 0.915 122.230 121.300 0.024 0.000 2.181 80 W HA 0.114 4.774 4.660 -0.000 0.000 0.335 80 W C 0.250 176.814 176.519 0.075 0.000 1.310 80 W CA -1.391 55.974 57.345 0.034 0.000 1.226 80 W CB -0.047 29.417 29.460 0.007 0.000 1.155 80 W HN -0.273 nan 8.180 nan 0.000 0.565 81 V N 4.361 124.471 119.914 0.327 0.000 2.655 81 V HA 0.002 4.122 4.120 -0.000 0.000 0.300 81 V C 0.532 176.820 176.094 0.324 0.000 1.044 81 V CA -0.491 61.981 62.300 0.286 0.000 1.095 81 V CB -0.087 31.925 31.823 0.314 0.000 0.952 81 V HN 0.311 nan 8.190 nan 0.000 0.485 82 K N 3.635 124.169 120.400 0.223 0.000 2.172 82 K HA 0.238 4.558 4.320 -0.000 0.000 0.276 82 K C 0.577 177.195 176.600 0.031 0.000 1.013 82 K CA -0.545 55.849 56.287 0.179 0.000 0.913 82 K CB 1.037 33.608 32.500 0.118 0.000 1.055 82 K HN 0.625 nan 8.250 nan 0.000 0.461 83 Y N 3.548 123.698 120.300 -0.251 0.000 2.029 83 Y HA -0.375 4.175 4.550 -0.000 0.000 0.269 83 Y C 1.960 177.615 175.900 -0.409 0.000 1.201 83 Y CA 2.417 60.048 58.100 -0.781 0.000 1.115 83 Y CB 0.121 38.272 38.460 -0.515 0.000 0.945 83 Y HN 0.707 nan 8.280 nan 0.000 0.497 84 E N 0.165 120.262 120.200 -0.171 0.000 2.478 84 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 84 E C 0.893 177.411 176.600 -0.137 0.000 1.046 84 E CA 1.331 57.619 56.400 -0.185 0.000 0.870 84 E CB -0.442 29.265 29.700 0.011 0.000 0.818 84 E HN 0.754 nan 8.360 nan 0.000 0.527 85 E N 1.053 121.199 120.200 -0.090 0.000 2.501 85 E HA 0.033 4.383 4.350 -0.000 0.000 0.201 85 E C -0.094 176.507 176.600 0.002 0.000 1.016 85 E CA -0.261 56.127 56.400 -0.020 0.000 0.920 85 E CB 0.344 30.063 29.700 0.031 0.000 1.023 85 E HN 0.144 nan 8.360 nan 0.000 0.474 86 D N 2.260 122.626 120.400 -0.057 0.000 2.343 86 D HA -0.001 4.638 4.640 -0.000 0.000 0.255 86 D C -0.466 175.856 176.300 0.037 0.000 1.187 86 D CA -0.011 54.014 54.000 0.042 0.000 0.875 86 D CB 0.683 41.517 40.800 0.056 0.000 1.136 86 D HN -0.242 nan 8.370 nan 0.000 0.469 87 K N 5.775 126.244 120.400 0.116 0.000 2.285 87 K HA 0.225 4.545 4.320 -0.000 0.000 0.286 87 K C -1.953 174.720 176.600 0.121 0.000 1.072 87 K CA -1.943 54.424 56.287 0.133 0.000 0.913 87 K CB 1.088 33.706 32.500 0.197 0.000 1.067 87 K HN 0.375 nan 8.250 nan 0.000 0.479 88 P HA 0.039 nan 4.420 nan 0.000 0.212 88 P C 0.415 177.685 177.300 -0.049 0.000 1.816 88 P CA -0.367 62.698 63.100 -0.059 0.000 0.944 88 P CB -0.394 31.286 31.700 -0.033 0.000 1.896 89 Y N -0.301 120.037 120.300 0.064 0.000 2.315 89 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 89 Y C 1.540 177.526 175.900 0.143 0.000 1.154 89 Y CA 0.940 59.096 58.100 0.093 0.000 1.229 89 Y CB -1.133 37.363 38.460 0.059 0.000 0.980 89 Y HN 0.051 nan 8.280 nan 0.000 0.540 90 L N 0.394 121.407 121.223 -0.350 0.000 2.357 90 L HA 0.130 4.470 4.340 -0.000 0.000 0.211 90 L C 2.371 179.271 176.870 0.049 0.000 1.075 90 L CA 1.167 55.968 54.840 -0.064 0.000 0.830 90 L CB -0.669 41.236 42.059 -0.257 0.000 0.996 90 L HN 0.305 nan 8.230 nan 0.000 0.467 91 E N -0.023 120.141 120.200 -0.059 0.000 2.197 91 E HA -0.277 4.073 4.350 -0.000 0.000 0.205 91 E C -0.755 175.865 176.600 0.033 0.000 1.029 91 E CA 2.032 58.422 56.400 -0.016 0.000 0.828 91 E CB -0.615 29.064 29.700 -0.035 0.000 0.737 91 E HN 0.389 nan 8.360 nan 0.000 0.464 92 P HA -0.139 nan 4.420 nan 0.000 0.214 92 P C 0.614 177.894 177.300 -0.033 0.000 1.162 92 P CA 1.345 64.434 63.100 -0.018 0.000 0.879 92 P CB -0.139 31.515 31.700 -0.076 0.000 0.786 93 Y N -0.946 119.358 120.300 0.007 0.000 2.145 93 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 93 Y C 2.295 178.194 175.900 -0.001 0.000 1.145 93 Y CA 0.802 58.909 58.100 0.011 0.000 1.148 93 Y CB -1.511 36.967 38.460 0.029 0.000 0.981 93 Y HN -0.153 nan 8.280 nan 0.000 0.507 94 L N 0.767 122.091 121.223 0.170 0.000 2.079 94 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 94 L C 1.969 178.864 176.870 0.043 0.000 1.081 94 L CA 1.842 56.728 54.840 0.076 0.000 0.752 94 L CB -0.604 41.476 42.059 0.035 0.000 0.896 94 L HN 0.086 nan 8.230 nan 0.000 0.433 95 K N -0.844 119.574 120.400 0.030 0.000 2.097 95 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 95 K C 2.030 178.635 176.600 0.007 0.000 1.049 95 K CA 1.350 57.644 56.287 0.011 0.000 0.933 95 K CB -0.070 32.429 32.500 -0.001 0.000 0.717 95 K HN 0.293 nan 8.250 nan 0.000 0.442 96 E N 1.076 121.278 120.200 0.005 0.000 2.028 96 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 96 E C 1.847 178.454 176.600 0.013 0.000 0.988 96 E CA 1.041 57.439 56.400 -0.002 0.000 0.799 96 E CB -0.268 29.419 29.700 -0.021 0.000 0.755 96 E HN -0.047 nan 8.360 nan 0.000 0.447 97 V N 1.052 120.986 119.914 0.032 0.000 2.324 97 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 97 V C 2.451 178.555 176.094 0.017 0.000 1.060 97 V CA 2.060 64.377 62.300 0.029 0.000 1.042 97 V CB -0.486 31.361 31.823 0.039 0.000 0.650 97 V HN 0.341 nan 8.190 nan 0.000 0.450 98 I N -0.737 119.843 120.570 0.017 0.000 2.315 98 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 98 I C 2.700 178.826 176.117 0.015 0.000 1.117 98 I CA 1.360 62.668 61.300 0.015 0.000 1.404 98 I CB -0.436 37.573 38.000 0.014 0.000 1.071 98 I HN 0.268 nan 8.210 nan 0.000 0.419 99 R N 0.846 121.353 120.500 0.012 0.000 2.066 99 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 99 R C 2.143 178.451 176.300 0.014 0.000 1.131 99 R CA 1.378 57.486 56.100 0.013 0.000 0.955 99 R CB -0.435 29.870 30.300 0.008 0.000 0.851 99 R HN 0.426 nan 8.270 nan 0.000 0.432 100 E N 0.513 120.717 120.200 0.006 0.000 2.070 100 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 100 E C 2.171 178.774 176.600 0.004 0.000 1.004 100 E CA 1.222 57.621 56.400 -0.002 0.000 0.805 100 E CB -0.142 29.553 29.700 -0.008 0.000 0.744 100 E HN 0.230 nan 8.360 nan 0.000 0.451 101 R N 0.731 121.236 120.500 0.010 0.000 2.080 101 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 101 R C 2.468 178.784 176.300 0.027 0.000 1.137 101 R CA 1.328 57.437 56.100 0.015 0.000 0.943 101 R CB -0.324 29.985 30.300 0.014 0.000 0.846 101 R HN 0.166 nan 8.270 nan 0.000 0.431 102 L N 0.504 121.745 121.223 0.029 0.000 2.127 102 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 102 L C 2.623 179.528 176.870 0.059 0.000 1.089 102 L CA 1.559 56.423 54.840 0.040 0.000 0.757 102 L CB -0.536 41.543 42.059 0.033 0.000 0.899 102 L HN 0.433 nan 8.230 nan 0.000 0.434 103 E N 0.667 120.901 120.200 0.056 0.000 2.031 103 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 103 E C 2.369 179.044 176.600 0.126 0.000 0.994 103 E CA 1.202 57.655 56.400 0.088 0.000 0.800 103 E CB 0.049 29.778 29.700 0.049 0.000 0.752 103 E HN 0.379 nan 8.360 nan 0.000 0.447 104 R N 0.408 120.949 120.500 0.068 0.000 2.083 104 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 104 R C 2.496 178.872 176.300 0.126 0.000 1.137 104 R CA 1.769 57.914 56.100 0.074 0.000 0.951 104 R CB -0.342 29.966 30.300 0.015 0.000 0.851 104 R HN 0.339 nan 8.270 nan 0.000 0.434 105 E N 0.553 120.806 120.200 0.088 0.000 2.038 105 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 105 E C 2.122 178.782 176.600 0.100 0.000 1.000 105 E CA 1.377 57.825 56.400 0.080 0.000 0.803 105 E CB -0.166 29.567 29.700 0.054 0.000 0.750 105 E HN 0.382 nan 8.360 nan 0.000 0.448 106 A N 1.431 124.316 122.820 0.109 0.000 1.908 106 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 106 A C 1.936 179.596 177.584 0.127 0.000 1.181 106 A CA 1.216 53.312 52.037 0.098 0.000 0.627 106 A CB -0.979 18.078 19.000 0.094 0.000 0.818 106 A HN 0.558 nan 8.150 nan 0.000 0.445 107 W N 1.311 122.612 121.300 0.001 0.000 2.388 107 W HA -0.114 4.546 4.660 -0.000 0.000 0.294 107 W C 1.180 177.700 176.519 0.001 0.000 1.212 107 W CA 1.689 59.035 57.345 0.001 0.000 1.271 107 W CB -0.385 29.076 29.460 0.001 0.000 1.126 107 W HN 0.398 nan 8.180 nan 0.000 0.535 108 N N 0.635 119.507 118.700 0.286 0.000 2.512 108 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 108 N C 1.475 177.030 175.510 0.076 0.000 1.073 108 N CA 0.994 54.154 53.050 0.184 0.000 0.911 108 N CB -0.165 38.406 38.487 0.139 0.000 0.964 108 N HN 0.348 nan 8.380 nan 0.000 0.447 109 K N 0.873 121.297 120.400 0.039 0.000 2.099 109 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 109 K C 1.150 177.725 176.600 -0.043 0.000 1.047 109 K CA 0.117 56.405 56.287 0.001 0.000 0.963 109 K CB 0.244 32.744 32.500 0.000 0.000 0.759 109 K HN 0.086 nan 8.250 nan 0.000 0.451 110 K N 0.000 120.341 120.400 -0.098 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 32.280 32.500 -0.367 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543