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 1ppj_1_S DATA FIRST_RESID 12 DATA SEQUENCE WLEGIRKWYY NAAGFNKLGL MRDDTIHEND DVKEAIRRLP ENLYDDRVFR DATA SEQUENCE IKRALDLSMR QQILPKEQWT KYEEDKSYLE PYLKEVIRER KEREEWAKK 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 12 W HA 0.000 nan 4.660 nan 0.000 0.303 12 W C 0.000 176.533 176.519 0.024 0.000 1.175 12 W CA 0.000 57.350 57.345 0.008 0.000 1.226 12 W CB 0.000 29.456 29.460 -0.007 0.000 1.126 13 L N 0.643 121.885 121.223 0.031 0.000 3.240 13 L HA 0.545 4.885 4.340 0.000 0.000 0.241 13 L C 0.661 177.572 176.870 0.069 0.000 1.473 13 L CA 1.722 56.591 54.840 0.048 0.000 1.114 13 L CB -0.452 41.633 42.059 0.042 0.000 1.479 13 L HN 0.277 nan 8.230 nan 0.000 0.451 14 E N 0.530 120.769 120.200 0.065 0.000 2.314 14 E HA 0.116 4.467 4.350 0.000 0.000 0.216 14 E C 1.751 178.367 176.600 0.027 0.000 1.048 14 E CA 0.825 57.272 56.400 0.078 0.000 1.575 14 E CB -0.386 29.366 29.700 0.086 0.000 3.354 14 E HN 0.288 nan 8.360 nan 0.000 1.075 15 G N 2.010 110.829 108.800 0.031 0.000 2.395 15 G HA2 -0.094 3.866 3.960 0.000 0.000 0.214 15 G HA3 -0.094 3.866 3.960 0.000 0.000 0.214 15 G C 1.621 176.562 174.900 0.068 0.000 1.177 15 G CA 1.032 46.148 45.100 0.027 0.000 0.794 15 G HN 0.358 nan 8.290 nan 0.000 0.532 16 I N -1.310 119.311 120.570 0.085 0.000 2.226 16 I HA -0.042 4.128 4.170 0.000 0.000 0.245 16 I C 2.667 178.950 176.117 0.276 0.000 1.100 16 I CA 1.057 62.470 61.300 0.188 0.000 1.374 16 I CB -0.445 37.628 38.000 0.122 0.000 1.057 16 I HN -0.007 nan 8.210 nan 0.000 0.413 17 R N 1.460 122.038 120.500 0.131 0.000 2.094 17 R HA -0.220 4.120 4.340 0.000 0.000 0.239 17 R C 2.520 178.737 176.300 -0.138 0.000 1.137 17 R CA 2.378 58.530 56.100 0.086 0.000 0.943 17 R CB -0.408 29.945 30.300 0.088 0.000 0.850 17 R HN 0.418 nan 8.270 nan 0.000 0.433 18 K N -0.345 119.765 120.400 -0.482 0.000 2.147 18 K HA -0.208 4.112 4.320 0.000 0.000 0.205 18 K C 1.900 178.408 176.600 -0.153 0.000 1.049 18 K CA 1.468 57.329 56.287 -0.711 0.000 0.936 18 K CB -0.193 31.950 32.500 -0.595 0.000 0.722 18 K HN 0.251 nan 8.250 nan 0.000 0.446 19 W N 0.331 121.564 121.300 -0.112 0.000 2.381 19 W HA -0.236 4.424 4.660 -0.000 0.000 0.301 19 W C 1.841 178.358 176.519 -0.003 0.000 1.205 19 W CA 1.513 58.839 57.345 -0.031 0.000 1.285 19 W CB -0.532 28.926 29.460 -0.004 0.000 1.133 19 W HN 0.152 nan 8.180 nan 0.000 0.521 20 Y N -0.231 119.985 120.300 -0.139 0.000 2.145 20 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 20 Y C 2.504 178.195 175.900 -0.349 0.000 1.145 20 Y CA 2.422 60.298 58.100 -0.373 0.000 1.148 20 Y CB -1.481 36.999 38.460 0.033 0.000 0.981 20 Y HN 0.133 nan 8.280 nan 0.000 0.507 21 Y N 1.413 121.548 120.300 -0.276 0.000 2.102 21 Y HA -0.362 4.188 4.550 0.000 0.000 0.280 21 Y C 2.286 177.847 175.900 -0.564 0.000 1.178 21 Y CA 2.455 60.361 58.100 -0.323 0.000 1.146 21 Y CB -0.667 37.748 38.460 -0.076 0.000 0.968 21 Y HN 0.216 nan 8.280 nan 0.000 0.504 22 N N -0.146 118.329 118.700 -0.374 0.000 2.270 22 N HA -0.111 4.629 4.740 0.000 0.000 0.181 22 N C 1.922 177.050 175.510 -0.637 0.000 1.016 22 N CA 1.132 53.920 53.050 -0.438 0.000 0.870 22 N CB -0.443 37.925 38.487 -0.199 0.000 0.979 22 N HN 0.491 nan 8.380 nan 0.000 0.431 23 A N 1.284 123.595 122.820 -0.849 0.000 1.930 23 A HA 0.070 4.390 4.320 0.000 0.000 0.217 23 A C 2.408 179.543 177.584 -0.749 0.000 1.175 23 A CA 1.597 53.128 52.037 -0.843 0.000 0.627 23 A CB -0.643 17.620 19.000 -1.229 0.000 0.815 23 A HN 0.288 nan 8.150 nan 0.000 0.443 24 A N -1.371 120.883 122.820 -0.944 0.000 1.892 24 A HA 0.213 4.533 4.320 0.000 0.000 0.218 24 A C 2.355 179.572 177.584 -0.610 0.000 1.188 24 A CA 2.186 53.759 52.037 -0.773 0.000 0.631 24 A CB -1.317 17.185 19.000 -0.830 0.000 0.822 24 A HN 1.999 nan 8.150 nan 0.000 0.447 25 G N -1.885 106.434 108.800 -0.802 0.000 2.162 25 G HA2 -0.360 3.600 3.960 0.000 0.000 0.260 25 G HA3 -0.360 3.600 3.960 0.000 0.000 0.260 25 G C 0.620 175.160 174.900 -0.601 0.000 0.976 25 G CA 0.921 45.596 45.100 -0.707 0.000 0.655 25 G HN 1.267 nan 8.290 nan 0.000 0.533 26 F N 1.593 121.278 119.950 -0.442 0.000 2.451 26 F HA 0.037 4.564 4.527 0.000 0.000 0.299 26 F C 1.986 177.596 175.800 -0.316 0.000 1.101 26 F CA 0.857 58.662 58.000 -0.326 0.000 1.436 26 F CB -0.735 38.116 39.000 -0.247 0.000 1.074 26 F HN 0.259 nan 8.300 nan 0.000 0.553 27 N N 2.000 120.329 118.700 -0.619 0.000 2.309 27 N HA -0.196 4.544 4.740 0.000 0.000 0.182 27 N C 1.185 176.480 175.510 -0.358 0.000 1.018 27 N CA 1.217 54.072 53.050 -0.325 0.000 0.876 27 N CB -0.634 37.654 38.487 -0.331 0.000 0.972 27 N HN 0.430 nan 8.380 nan 0.000 0.434 28 K N 0.184 120.163 120.400 -0.702 0.000 2.362 28 K HA 0.139 4.459 4.320 0.000 0.000 0.200 28 K C 1.433 177.794 176.600 -0.398 0.000 1.046 28 K CA 0.511 56.187 56.287 -1.018 0.000 0.952 28 K CB 0.082 31.908 32.500 -1.124 0.000 0.753 28 K HN 0.232 nan 8.250 nan 0.000 0.466 29 L N -0.514 120.573 121.223 -0.226 0.000 2.607 29 L HA 0.184 4.524 4.340 0.000 0.000 0.228 29 L C 0.902 177.753 176.870 -0.032 0.000 1.123 29 L CA 0.086 54.866 54.840 -0.100 0.000 0.890 29 L CB 0.282 42.289 42.059 -0.087 0.000 1.103 29 L HN 0.360 nan 8.230 nan 0.000 0.468 30 G N 0.847 109.650 108.800 0.006 0.000 2.136 30 G HA2 -0.265 3.695 3.960 0.000 0.000 0.242 30 G HA3 -0.265 3.695 3.960 0.000 0.000 0.242 30 G C 0.124 175.078 174.900 0.089 0.000 0.989 30 G CA -0.073 45.072 45.100 0.076 0.000 0.682 30 G HN 0.227 nan 8.290 nan 0.000 0.522 31 L N -0.259 121.029 121.223 0.107 0.000 2.421 31 L HA 0.712 5.052 4.340 0.000 0.000 0.263 31 L C 1.134 178.166 176.870 0.269 0.000 1.122 31 L CA -0.673 54.249 54.840 0.137 0.000 0.804 31 L CB 1.072 43.185 42.059 0.091 0.000 1.150 31 L HN 0.149 nan 8.230 nan 0.000 0.457 32 M N 1.248 120.970 119.600 0.203 0.000 2.598 32 M HA 0.341 4.821 4.480 0.000 0.000 0.317 32 M C 1.089 177.421 176.300 0.053 0.000 1.201 32 M CA -0.597 54.867 55.300 0.273 0.000 0.971 32 M CB 1.948 34.722 32.600 0.290 0.000 1.657 32 M HN 0.534 nan 8.290 nan 0.000 0.470 33 R N 1.194 121.745 120.500 0.086 0.000 2.113 33 R HA -0.204 4.136 4.340 0.000 0.000 0.244 33 R C 0.672 176.794 176.300 -0.296 0.000 1.142 33 R CA 2.366 58.277 56.100 -0.314 0.000 0.953 33 R CB -0.388 29.959 30.300 0.079 0.000 0.860 33 R HN 0.721 nan 8.270 nan 0.000 0.438 34 D N 0.844 121.132 120.400 -0.187 0.000 2.263 34 D HA -0.120 4.520 4.640 0.000 0.000 0.208 34 D C 1.223 177.443 176.300 -0.133 0.000 0.971 34 D CA 0.994 54.830 54.000 -0.273 0.000 0.867 34 D CB -0.332 40.034 40.800 -0.722 0.000 0.929 34 D HN 0.339 nan 8.370 nan 0.000 0.492 35 D N -0.651 119.727 120.400 -0.037 0.000 2.269 35 D HA -0.081 4.559 4.640 0.000 0.000 0.208 35 D C 1.930 178.167 176.300 -0.105 0.000 0.963 35 D CA 1.028 55.027 54.000 -0.001 0.000 0.864 35 D CB -0.189 40.617 40.800 0.009 0.000 0.936 35 D HN 0.342 nan 8.370 nan 0.000 0.505 36 T N -1.841 112.580 114.554 -0.221 0.000 3.086 36 T HA 0.149 4.499 4.350 0.000 0.000 0.250 36 T C 0.990 175.608 174.700 -0.136 0.000 1.074 36 T CA -0.450 61.514 62.100 -0.225 0.000 0.988 36 T CB 0.007 68.621 68.868 -0.424 0.000 0.988 36 T HN 0.030 nan 8.240 nan 0.000 0.530 37 I N 2.825 123.330 120.570 -0.109 0.000 2.752 37 I HA 0.113 4.283 4.170 0.000 0.000 0.287 37 I C 0.457 176.590 176.117 0.027 0.000 1.188 37 I CA -0.461 60.811 61.300 -0.046 0.000 1.427 37 I CB 0.566 38.529 38.000 -0.062 0.000 1.365 37 I HN 0.299 nan 8.210 nan 0.000 0.585 38 H N 7.167 126.206 119.070 -0.051 0.000 2.819 38 H HA 0.165 4.721 4.556 0.000 0.000 0.303 38 H C -0.693 174.620 175.328 -0.025 0.000 1.058 38 H CA -0.157 55.870 56.048 -0.035 0.000 1.471 38 H CB 0.384 30.131 29.762 -0.026 0.000 1.480 38 H HN 0.498 nan 8.280 nan 0.000 0.517 39 E N 4.794 124.841 120.200 -0.256 0.000 2.166 39 E HA 0.063 4.413 4.350 0.000 0.000 0.279 39 E C 0.019 176.382 176.600 -0.395 0.000 1.095 39 E CA -0.480 55.767 56.400 -0.255 0.000 0.888 39 E CB 0.300 29.931 29.700 -0.116 0.000 1.041 39 E HN 0.714 nan 8.360 nan 0.000 0.414 40 N N 2.132 120.668 118.700 -0.274 0.000 2.813 40 N HA 0.115 4.855 4.740 0.000 0.000 0.320 40 N C 0.227 175.674 175.510 -0.104 0.000 1.315 40 N CA -0.650 52.277 53.050 -0.204 0.000 0.871 40 N CB 0.407 38.804 38.487 -0.149 0.000 1.241 40 N HN 0.052 nan 8.380 nan 0.000 0.602 41 D N -0.605 119.756 120.400 -0.065 0.000 2.178 41 D HA -0.113 4.527 4.640 0.000 0.000 0.201 41 D C 0.546 176.832 176.300 -0.024 0.000 0.980 41 D CA 1.104 55.083 54.000 -0.036 0.000 0.842 41 D CB -0.133 40.653 40.800 -0.022 0.000 0.948 41 D HN 0.509 nan 8.370 nan 0.000 0.472 42 D N 0.194 120.580 120.400 -0.024 0.000 2.117 42 D HA -0.086 4.554 4.640 0.000 0.000 0.198 42 D C 2.334 178.631 176.300 -0.004 0.000 0.982 42 D CA 0.414 54.409 54.000 -0.008 0.000 0.828 42 D CB -0.179 40.617 40.800 -0.005 0.000 0.967 42 D HN 0.078 nan 8.370 nan 0.000 0.464 43 V N 1.414 121.314 119.914 -0.024 0.000 2.407 43 V HA -0.219 3.901 4.120 0.000 0.000 0.248 43 V C 2.324 178.415 176.094 -0.005 0.000 1.055 43 V CA 1.471 63.760 62.300 -0.019 0.000 1.049 43 V CB -0.350 31.443 31.823 -0.049 0.000 0.662 43 V HN 0.182 nan 8.190 nan 0.000 0.455 44 K N -0.062 120.329 120.400 -0.015 0.000 2.057 44 K HA -0.234 4.086 4.320 0.000 0.000 0.207 44 K C 2.210 178.819 176.600 0.014 0.000 1.049 44 K CA 1.651 57.938 56.287 0.001 0.000 0.931 44 K CB -0.160 32.335 32.500 -0.009 0.000 0.714 44 K HN 0.375 nan 8.250 nan 0.000 0.440 45 E N 1.314 121.521 120.200 0.010 0.000 2.072 45 E HA -0.112 4.238 4.350 0.000 0.000 0.191 45 E C 1.767 178.385 176.600 0.029 0.000 0.985 45 E CA 1.423 57.833 56.400 0.016 0.000 0.801 45 E CB -0.166 29.543 29.700 0.015 0.000 0.750 45 E HN 0.254 nan 8.360 nan 0.000 0.452 46 A N 0.659 123.505 122.820 0.043 0.000 1.877 46 A HA -0.144 4.176 4.320 0.000 0.000 0.216 46 A C 2.393 179.990 177.584 0.022 0.000 1.186 46 A CA 1.605 53.686 52.037 0.073 0.000 0.620 46 A CB -0.770 18.286 19.000 0.094 0.000 0.822 46 A HN 0.360 nan 8.150 nan 0.000 0.443 47 I N -1.080 119.513 120.570 0.037 0.000 2.286 47 I HA -0.238 3.932 4.170 0.000 0.000 0.248 47 I C 2.683 178.840 176.117 0.066 0.000 1.115 47 I CA 1.514 62.853 61.300 0.065 0.000 1.392 47 I CB -0.283 37.775 38.000 0.097 0.000 1.065 47 I HN 0.354 nan 8.210 nan 0.000 0.418 48 R N 1.208 121.726 120.500 0.030 0.000 2.152 48 R HA -0.109 4.231 4.340 0.000 0.000 0.232 48 R C 2.079 178.342 176.300 -0.063 0.000 1.117 48 R CA 1.138 57.227 56.100 -0.017 0.000 0.981 48 R CB 0.004 30.293 30.300 -0.018 0.000 0.870 48 R HN 0.323 nan 8.270 nan 0.000 0.451 49 R N -0.035 120.423 120.500 -0.070 0.000 2.297 49 R HA 0.149 4.489 4.340 0.000 0.000 0.197 49 R C 0.294 176.422 176.300 -0.287 0.000 0.943 49 R CA -0.123 55.918 56.100 -0.098 0.000 1.038 49 R CB 0.117 30.428 30.300 0.019 0.000 0.957 49 R HN 0.144 nan 8.270 nan 0.000 0.484 50 L N 3.444 124.459 121.223 -0.346 0.000 2.485 50 L HA 0.097 4.437 4.340 0.000 0.000 0.275 50 L C -1.702 175.055 176.870 -0.189 0.000 1.207 50 L CA -1.607 52.973 54.840 -0.434 0.000 0.855 50 L CB 0.097 42.051 42.059 -0.174 0.000 1.114 50 L HN -0.110 nan 8.230 nan 0.000 0.485 51 P HA 0.026 nan 4.420 nan 0.000 0.272 51 P C 0.303 177.600 177.300 -0.003 0.000 1.230 51 P CA -0.358 62.724 63.100 -0.029 0.000 0.788 51 P CB 0.809 32.527 31.700 0.029 0.000 0.949 52 E N 1.727 121.926 120.200 -0.002 0.000 2.086 52 E HA -0.266 4.084 4.350 0.000 0.000 0.205 52 E C 1.662 178.298 176.600 0.059 0.000 1.027 52 E CA 1.888 58.302 56.400 0.023 0.000 0.830 52 E CB -0.439 29.261 29.700 -0.000 0.000 0.751 52 E HN 0.601 nan 8.360 nan 0.000 0.456 53 N N 1.064 119.779 118.700 0.025 0.000 2.120 53 N HA -0.184 4.556 4.740 0.000 0.000 0.188 53 N C 2.169 177.669 175.510 -0.018 0.000 1.024 53 N CA 1.173 54.228 53.050 0.009 0.000 0.852 53 N CB -0.835 37.653 38.487 0.001 0.000 1.003 53 N HN 0.227 nan 8.380 nan 0.000 0.424 54 L N -0.728 120.475 121.223 -0.034 0.000 2.156 54 L HA -0.089 4.251 4.340 0.000 0.000 0.208 54 L C 2.607 179.387 176.870 -0.149 0.000 1.095 54 L CA 1.014 55.774 54.840 -0.133 0.000 0.770 54 L CB -0.566 41.422 42.059 -0.118 0.000 0.914 54 L HN 0.096 nan 8.230 nan 0.000 0.439 55 Y N 1.202 121.422 120.300 -0.134 0.000 2.163 55 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 55 Y C 2.285 178.143 175.900 -0.070 0.000 1.136 55 Y CA 1.712 59.752 58.100 -0.101 0.000 1.147 55 Y CB -0.107 38.306 38.460 -0.078 0.000 0.987 55 Y HN 0.187 nan 8.280 nan 0.000 0.509 56 D N 0.112 120.566 120.400 0.090 0.000 2.144 56 D HA -0.160 4.480 4.640 0.000 0.000 0.200 56 D C 1.623 177.900 176.300 -0.038 0.000 0.978 56 D CA 1.518 55.542 54.000 0.041 0.000 0.833 56 D CB -0.329 40.523 40.800 0.087 0.000 0.961 56 D HN 0.447 nan 8.370 nan 0.000 0.470 57 D N 0.344 120.704 120.400 -0.068 0.000 2.117 57 D HA -0.123 4.517 4.640 0.000 0.000 0.197 57 D C 2.030 178.276 176.300 -0.089 0.000 0.987 57 D CA 0.573 54.541 54.000 -0.053 0.000 0.829 57 D CB -0.178 40.560 40.800 -0.104 0.000 0.961 57 D HN 0.196 nan 8.370 nan 0.000 0.460 58 R N 0.743 121.107 120.500 -0.228 0.000 2.081 58 R HA -0.106 4.234 4.340 0.000 0.000 0.235 58 R C 2.054 178.237 176.300 -0.195 0.000 1.131 58 R CA 1.015 56.972 56.100 -0.239 0.000 0.960 58 R CB -0.332 29.786 30.300 -0.304 0.000 0.856 58 R HN 0.008 nan 8.270 nan 0.000 0.436 59 V N 0.870 120.625 119.914 -0.265 0.000 2.287 59 V HA -0.246 3.874 4.120 0.000 0.000 0.248 59 V C 2.078 178.137 176.094 -0.058 0.000 1.053 59 V CA 2.009 64.189 62.300 -0.199 0.000 1.027 59 V CB -0.654 31.040 31.823 -0.215 0.000 0.646 59 V HN 0.345 nan 8.190 nan 0.000 0.447 60 F N 0.959 120.843 119.950 -0.110 0.000 2.186 60 F HA -0.080 4.447 4.527 0.000 0.000 0.299 60 F C 2.540 178.311 175.800 -0.049 0.000 1.090 60 F CA 1.493 59.456 58.000 -0.063 0.000 1.307 60 F CB -0.303 38.669 39.000 -0.046 0.000 1.019 60 F HN -0.041 nan 8.300 nan 0.000 0.489 61 R N 0.145 120.561 120.500 -0.141 0.000 2.096 61 R HA -0.137 4.203 4.340 0.000 0.000 0.235 61 R C 2.311 178.479 176.300 -0.220 0.000 1.127 61 R CA 1.891 57.880 56.100 -0.186 0.000 0.968 61 R CB -0.566 29.710 30.300 -0.041 0.000 0.861 61 R HN 0.362 nan 8.270 nan 0.000 0.440 62 I N 0.708 121.175 120.570 -0.172 0.000 2.252 62 I HA -0.269 3.901 4.170 0.000 0.000 0.245 62 I C 2.593 178.604 176.117 -0.177 0.000 1.102 62 I CA 1.186 62.400 61.300 -0.143 0.000 1.385 62 I CB -0.194 37.739 38.000 -0.110 0.000 1.064 62 I HN 0.129 nan 8.210 nan 0.000 0.414 63 K N 1.111 121.377 120.400 -0.223 0.000 2.057 63 K HA -0.229 4.091 4.320 0.000 0.000 0.207 63 K C 2.367 178.795 176.600 -0.285 0.000 1.049 63 K CA 1.358 57.517 56.287 -0.213 0.000 0.931 63 K CB -0.067 32.333 32.500 -0.168 0.000 0.714 63 K HN 0.105 nan 8.250 nan 0.000 0.440 64 R N 0.043 120.243 120.500 -0.500 0.000 2.081 64 R HA -0.111 4.229 4.340 0.000 0.000 0.235 64 R C 2.096 178.262 176.300 -0.223 0.000 1.131 64 R CA 1.397 57.233 56.100 -0.440 0.000 0.960 64 R CB -0.274 29.646 30.300 -0.634 0.000 0.856 64 R HN 0.268 nan 8.270 nan 0.000 0.436 65 A N 1.028 123.733 122.820 -0.192 0.000 1.898 65 A HA -0.098 4.222 4.320 0.000 0.000 0.216 65 A C 2.187 179.713 177.584 -0.097 0.000 1.181 65 A CA 1.090 53.056 52.037 -0.118 0.000 0.620 65 A CB -0.499 18.443 19.000 -0.097 0.000 0.819 65 A HN 0.339 nan 8.150 nan 0.000 0.442 66 L N -0.627 120.535 121.223 -0.101 0.000 2.083 66 L HA -0.203 4.137 4.340 0.000 0.000 0.209 66 L C 2.367 179.198 176.870 -0.065 0.000 1.083 66 L CA 1.793 56.588 54.840 -0.074 0.000 0.752 66 L CB -0.570 41.448 42.059 -0.069 0.000 0.899 66 L HN 0.490 nan 8.230 nan 0.000 0.433 67 D N 0.192 120.546 120.400 -0.076 0.000 2.117 67 D HA -0.174 4.466 4.640 0.000 0.000 0.198 67 D C 2.299 178.572 176.300 -0.044 0.000 0.982 67 D CA 1.106 55.073 54.000 -0.055 0.000 0.828 67 D CB 0.056 40.820 40.800 -0.061 0.000 0.967 67 D HN 0.168 nan 8.370 nan 0.000 0.464 68 L N -0.149 121.042 121.223 -0.053 0.000 2.046 68 L HA -0.140 4.200 4.340 0.000 0.000 0.208 68 L C 2.609 179.456 176.870 -0.039 0.000 1.077 68 L CA 1.224 56.040 54.840 -0.039 0.000 0.747 68 L CB -0.669 41.363 42.059 -0.044 0.000 0.896 68 L HN 0.100 nan 8.230 nan 0.000 0.432 69 S N -0.035 115.636 115.700 -0.048 0.000 2.370 69 S HA -0.285 4.185 4.470 0.000 0.000 0.226 69 S C 2.090 176.669 174.600 -0.035 0.000 1.033 69 S CA 1.758 59.930 58.200 -0.046 0.000 1.011 69 S CB -0.247 62.923 63.200 -0.050 0.000 0.852 69 S HN 0.417 nan 8.310 nan 0.000 0.457 70 M N 0.387 119.968 119.600 -0.032 0.000 2.213 70 M HA -0.032 4.448 4.480 0.000 0.000 0.263 70 M C 1.746 178.035 176.300 -0.019 0.000 1.062 70 M CA 1.505 56.791 55.300 -0.024 0.000 1.105 70 M CB -0.141 32.446 32.600 -0.022 0.000 1.385 70 M HN 0.238 nan 8.290 nan 0.000 0.417 71 R N 0.098 120.587 120.500 -0.018 0.000 2.317 71 R HA 0.084 4.424 4.340 0.000 0.000 0.208 71 R C -0.028 176.264 176.300 -0.012 0.000 0.914 71 R CA -0.060 56.033 56.100 -0.012 0.000 1.060 71 R CB 0.249 30.545 30.300 -0.007 0.000 1.015 71 R HN 0.427 nan 8.270 nan 0.000 0.498 72 Q N 0.599 120.388 119.800 -0.019 0.000 2.451 72 Q HA -0.230 4.110 4.340 0.000 0.000 0.305 72 Q C -0.789 175.201 176.000 -0.017 0.000 1.345 72 Q CA 1.278 57.068 55.803 -0.022 0.000 0.854 72 Q CB -1.496 27.231 28.738 -0.018 0.000 1.162 72 Q HN 0.520 nan 8.270 nan 0.000 0.440 73 Q N -0.504 119.287 119.800 -0.016 0.000 2.496 73 Q HA 0.859 5.199 4.340 0.000 0.000 0.286 73 Q C 0.099 176.093 176.000 -0.009 0.000 1.103 73 Q CA -0.788 55.013 55.803 -0.003 0.000 0.813 73 Q CB 1.952 30.695 28.738 0.008 0.000 1.444 73 Q HN 0.409 nan 8.270 nan 0.000 0.443 74 I N -2.449 118.133 120.570 0.019 0.000 3.042 74 I HA 0.532 4.702 4.170 0.000 0.000 0.310 74 I C -0.960 175.226 176.117 0.116 0.000 1.117 74 I CA -1.301 60.014 61.300 0.024 0.000 1.003 74 I CB 1.316 39.308 38.000 -0.014 0.000 1.228 74 I HN 0.437 nan 8.210 nan 0.000 0.443 75 L N 1.796 123.122 121.223 0.171 0.000 2.472 75 L HA 0.398 4.738 4.340 0.000 0.000 0.260 75 L C -2.126 174.950 176.870 0.344 0.000 1.209 75 L CA -1.469 53.514 54.840 0.238 0.000 0.817 75 L CB -0.020 42.195 42.059 0.261 0.000 1.106 75 L HN 0.382 nan 8.230 nan 0.000 0.479 76 P HA 0.017 nan 4.420 nan 0.000 0.269 76 P C 0.033 177.226 177.300 -0.180 0.000 1.209 76 P CA -0.199 62.919 63.100 0.031 0.000 0.776 76 P CB 0.574 32.270 31.700 -0.007 0.000 0.876 77 K N 3.022 123.088 120.400 -0.556 0.000 2.127 77 K HA -0.232 4.088 4.320 0.000 0.000 0.208 77 K C 1.494 177.566 176.600 -0.881 0.000 1.047 77 K CA 1.581 56.976 56.287 -1.486 0.000 0.927 77 K CB -0.009 31.775 32.500 -1.194 0.000 0.716 77 K HN 0.514 nan 8.250 nan 0.000 0.450 78 E N 0.213 120.175 120.200 -0.396 0.000 2.409 78 E HA -0.212 4.138 4.350 0.000 0.000 0.198 78 E C 0.868 177.425 176.600 -0.072 0.000 1.024 78 E CA 1.078 57.361 56.400 -0.194 0.000 0.861 78 E CB -0.018 29.613 29.700 -0.116 0.000 0.788 78 E HN 0.551 nan 8.360 nan 0.000 0.521 79 Q N -0.316 119.472 119.800 -0.021 0.000 2.247 79 Q HA 0.085 4.425 4.340 0.000 0.000 0.211 79 Q C -0.417 175.746 176.000 0.272 0.000 0.861 79 Q CA -0.447 55.428 55.803 0.119 0.000 0.949 79 Q CB 0.222 29.037 28.738 0.129 0.000 1.115 79 Q HN 0.172 nan 8.270 nan 0.000 0.507 80 W N 2.352 123.672 121.300 0.033 0.000 2.181 80 W HA 0.076 4.736 4.660 0.000 0.000 0.335 80 W C 0.556 177.121 176.519 0.076 0.000 1.310 80 W CA -0.658 56.709 57.345 0.038 0.000 1.226 80 W CB -0.043 29.428 29.460 0.018 0.000 1.155 80 W HN -0.162 nan 8.180 nan 0.000 0.565 81 T N 4.343 119.088 114.554 0.318 0.000 2.928 81 T HA 0.078 4.428 4.350 0.000 0.000 0.305 81 T C 0.278 175.185 174.700 0.344 0.000 1.035 81 T CA -0.119 62.155 62.100 0.290 0.000 1.145 81 T CB 0.382 69.440 68.868 0.317 0.000 0.963 81 T HN 0.064 nan 8.240 nan 0.000 0.545 82 K N 1.877 122.419 120.400 0.237 0.000 2.183 82 K HA 0.179 4.499 4.320 0.000 0.000 0.274 82 K C 0.616 177.219 176.600 0.006 0.000 1.009 82 K CA -0.687 55.706 56.287 0.176 0.000 0.888 82 K CB 0.962 33.529 32.500 0.112 0.000 1.078 82 K HN 0.597 nan 8.250 nan 0.000 0.459 83 Y N 3.153 123.276 120.300 -0.295 0.000 2.102 83 Y HA -0.334 4.217 4.550 0.000 0.000 0.280 83 Y C 1.260 176.944 175.900 -0.360 0.000 1.178 83 Y CA 2.151 59.786 58.100 -0.775 0.000 1.146 83 Y CB 0.124 38.256 38.460 -0.546 0.000 0.968 83 Y HN 0.679 nan 8.280 nan 0.000 0.504 84 E N 0.093 120.154 120.200 -0.232 0.000 2.265 84 E HA -0.153 4.197 4.350 0.000 0.000 0.196 84 E C 1.718 178.209 176.600 -0.180 0.000 0.996 84 E CA 1.652 57.916 56.400 -0.227 0.000 0.832 84 E CB -0.121 29.559 29.700 -0.034 0.000 0.756 84 E HN 0.695 nan 8.360 nan 0.000 0.491 85 E N 0.224 120.355 120.200 -0.114 0.000 2.476 85 E HA 0.003 4.353 4.350 0.000 0.000 0.199 85 E C -0.035 176.551 176.600 -0.023 0.000 1.021 85 E CA -0.137 56.237 56.400 -0.043 0.000 0.907 85 E CB 0.363 30.073 29.700 0.016 0.000 0.974 85 E HN 0.073 nan 8.360 nan 0.000 0.489 86 D N 2.041 122.402 120.400 -0.066 0.000 2.339 86 D HA 0.049 4.689 4.640 0.000 0.000 0.256 86 D C -0.507 175.789 176.300 -0.007 0.000 1.214 86 D CA 0.316 54.334 54.000 0.029 0.000 0.877 86 D CB 0.436 41.295 40.800 0.098 0.000 1.111 86 D HN -0.230 nan 8.370 nan 0.000 0.478 87 K N 1.456 121.890 120.400 0.056 0.000 2.395 87 K HA 0.275 4.595 4.320 0.000 0.000 0.247 87 K C -0.569 176.068 176.600 0.062 0.000 0.973 87 K CA -0.848 55.462 56.287 0.038 0.000 0.828 87 K CB 1.732 34.258 32.500 0.042 0.000 1.272 87 K HN 0.197 nan 8.250 nan 0.000 0.439 88 S N 1.628 117.333 115.700 0.009 0.000 2.405 88 S HA 0.124 4.594 4.470 0.000 0.000 0.291 88 S C 0.762 175.351 174.600 -0.018 0.000 1.137 88 S CA -0.431 57.726 58.200 -0.072 0.000 1.061 88 S CB -0.239 62.913 63.200 -0.079 0.000 1.001 88 S HN 0.525 nan 8.310 nan 0.000 0.507 89 Y N 4.132 124.477 120.300 0.076 0.000 2.517 89 Y HA 0.296 4.846 4.550 0.000 0.000 0.281 89 Y C 1.392 177.408 175.900 0.194 0.000 1.125 89 Y CA 0.056 58.227 58.100 0.117 0.000 1.283 89 Y CB -0.296 38.222 38.460 0.096 0.000 1.042 89 Y HN 0.555 nan 8.280 nan 0.000 0.547 90 L N 1.127 122.198 121.223 -0.253 0.000 2.249 90 L HA 0.061 4.401 4.340 0.000 0.000 0.207 90 L C 2.440 179.359 176.870 0.081 0.000 1.090 90 L CA 1.397 56.223 54.840 -0.022 0.000 0.802 90 L CB -0.739 41.151 42.059 -0.282 0.000 0.947 90 L HN 0.411 nan 8.230 nan 0.000 0.453 91 E N 0.496 120.684 120.200 -0.020 0.000 2.068 91 E HA -0.258 4.092 4.350 0.000 0.000 0.207 91 E C -0.685 175.900 176.600 -0.025 0.000 1.032 91 E CA 2.302 58.691 56.400 -0.019 0.000 0.839 91 E CB -0.928 28.750 29.700 -0.035 0.000 0.758 91 E HN 0.365 nan 8.360 nan 0.000 0.457 92 P HA -0.183 nan 4.420 nan 0.000 0.216 92 P C 0.893 178.052 177.300 -0.234 0.000 1.150 92 P CA 1.579 64.551 63.100 -0.213 0.000 0.837 92 P CB -0.262 31.226 31.700 -0.353 0.000 0.786 93 Y N -0.317 119.995 120.300 0.020 0.000 2.184 93 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 93 Y C 2.660 178.566 175.900 0.011 0.000 1.129 93 Y CA 0.573 58.687 58.100 0.024 0.000 1.144 93 Y CB -1.516 36.971 38.460 0.045 0.000 0.995 93 Y HN -0.158 nan 8.280 nan 0.000 0.513 94 L N 1.100 122.415 121.223 0.153 0.000 2.046 94 L HA -0.194 4.146 4.340 0.000 0.000 0.208 94 L C 2.350 179.242 176.870 0.037 0.000 1.077 94 L CA 1.858 56.742 54.840 0.074 0.000 0.747 94 L CB -0.848 41.234 42.059 0.039 0.000 0.896 94 L HN 0.186 nan 8.230 nan 0.000 0.432 95 K N -0.650 119.760 120.400 0.016 0.000 2.063 95 K HA -0.285 4.035 4.320 0.000 0.000 0.208 95 K C 2.097 178.700 176.600 0.005 0.000 1.048 95 K CA 1.904 58.191 56.287 0.001 0.000 0.928 95 K CB -0.153 32.336 32.500 -0.017 0.000 0.713 95 K HN 0.364 nan 8.250 nan 0.000 0.442 96 E N 0.419 120.622 120.200 0.005 0.000 2.106 96 E HA -0.102 4.248 4.350 0.000 0.000 0.192 96 E C 1.789 178.404 176.600 0.025 0.000 0.984 96 E CA 1.033 57.438 56.400 0.009 0.000 0.806 96 E CB -0.054 29.648 29.700 0.003 0.000 0.750 96 E HN 0.169 nan 8.360 nan 0.000 0.458 97 V N 0.642 120.579 119.914 0.039 0.000 2.358 97 V HA -0.222 3.898 4.120 0.000 0.000 0.246 97 V C 2.336 178.445 176.094 0.024 0.000 1.047 97 V CA 1.743 64.065 62.300 0.036 0.000 1.035 97 V CB -0.393 31.457 31.823 0.045 0.000 0.658 97 V HN 0.323 nan 8.190 nan 0.000 0.452 98 I N -0.439 120.144 120.570 0.021 0.000 2.315 98 I HA -0.223 3.947 4.170 0.000 0.000 0.248 98 I C 2.713 178.842 176.117 0.020 0.000 1.117 98 I CA 1.512 62.822 61.300 0.018 0.000 1.404 98 I CB -0.400 37.608 38.000 0.014 0.000 1.071 98 I HN 0.208 nan 8.210 nan 0.000 0.419 99 R N 1.211 121.722 120.500 0.019 0.000 2.081 99 R HA -0.190 4.150 4.340 0.000 0.000 0.235 99 R C 2.110 178.426 176.300 0.028 0.000 1.131 99 R CA 1.644 57.758 56.100 0.022 0.000 0.960 99 R CB -0.063 30.247 30.300 0.017 0.000 0.856 99 R HN 0.397 nan 8.270 nan 0.000 0.436 100 E N -0.182 120.031 120.200 0.022 0.000 2.077 100 E HA -0.242 4.108 4.350 0.000 0.000 0.193 100 E C 2.140 178.754 176.600 0.023 0.000 0.989 100 E CA 1.227 57.637 56.400 0.017 0.000 0.800 100 E CB -0.147 29.558 29.700 0.008 0.000 0.746 100 E HN 0.291 nan 8.360 nan 0.000 0.452 101 R N 1.150 121.664 120.500 0.023 0.000 2.073 101 R HA -0.147 4.193 4.340 0.000 0.000 0.234 101 R C 2.055 178.379 176.300 0.041 0.000 1.134 101 R CA 1.276 57.391 56.100 0.026 0.000 0.952 101 R CB 0.132 30.444 30.300 0.020 0.000 0.850 101 R HN -0.093 nan 8.270 nan 0.000 0.433 102 K N 0.839 121.264 120.400 0.042 0.000 2.103 102 K HA -0.212 4.108 4.320 0.000 0.000 0.207 102 K C 1.888 178.537 176.600 0.082 0.000 1.048 102 K CA 1.736 58.053 56.287 0.051 0.000 0.930 102 K CB -0.287 32.237 32.500 0.041 0.000 0.716 102 K HN 0.466 nan 8.250 nan 0.000 0.444 103 E N 0.954 121.211 120.200 0.094 0.000 2.077 103 E HA -0.171 4.179 4.350 0.000 0.000 0.193 103 E C 1.947 178.681 176.600 0.223 0.000 0.989 103 E CA 0.953 57.451 56.400 0.164 0.000 0.800 103 E CB 0.138 29.913 29.700 0.124 0.000 0.746 103 E HN 0.207 nan 8.360 nan 0.000 0.452 104 R N 0.246 120.816 120.500 0.116 0.000 2.092 104 R HA -0.107 4.233 4.340 0.000 0.000 0.231 104 R C 2.300 178.690 176.300 0.150 0.000 1.119 104 R CA 1.474 57.637 56.100 0.105 0.000 0.970 104 R CB -0.154 30.167 30.300 0.036 0.000 0.864 104 R HN 0.305 nan 8.270 nan 0.000 0.440 105 E N 0.425 120.692 120.200 0.112 0.000 2.106 105 E HA -0.154 4.196 4.350 0.000 0.000 0.192 105 E C 1.910 178.570 176.600 0.100 0.000 0.984 105 E CA 0.716 57.170 56.400 0.090 0.000 0.806 105 E CB 0.111 29.846 29.700 0.058 0.000 0.750 105 E HN 0.240 nan 8.360 nan 0.000 0.458 106 E N -0.116 120.155 120.200 0.118 0.000 2.106 106 E HA -0.168 4.182 4.350 0.000 0.000 0.192 106 E C 1.655 178.278 176.600 0.038 0.000 0.984 106 E CA 0.824 57.259 56.400 0.059 0.000 0.806 106 E CB -0.145 29.578 29.700 0.039 0.000 0.750 106 E HN 0.402 nan 8.360 nan 0.000 0.458 107 W N 0.951 122.252 121.300 0.001 0.000 2.436 107 W HA 0.018 4.678 4.660 0.000 0.000 0.284 107 W C 2.365 178.885 176.519 0.001 0.000 1.225 107 W CA 1.099 58.445 57.345 0.001 0.000 1.271 107 W CB -0.327 29.134 29.460 0.001 0.000 1.114 107 W HN 0.027 nan 8.180 nan 0.000 0.559 108 A N -0.099 122.847 122.820 0.210 0.000 2.172 108 A HA -0.083 4.237 4.320 0.000 0.000 0.216 108 A C 1.076 178.702 177.584 0.069 0.000 1.154 108 A CA 0.866 52.978 52.037 0.124 0.000 0.701 108 A CB -0.469 18.585 19.000 0.091 0.000 0.789 108 A HN 0.176 nan 8.150 nan 0.000 0.465 109 K N 0.672 121.097 120.400 0.042 0.000 2.459 109 K HA 0.402 4.722 4.320 0.000 0.000 0.218 109 K C -0.605 175.972 176.600 -0.039 0.000 1.067 109 K CA -0.012 56.276 56.287 0.001 0.000 1.045 109 K CB 0.671 33.167 32.500 -0.007 0.000 1.623 109 K HN 0.257 nan 8.250 nan 0.000 0.509 110 K N 0.000 120.383 120.400 -0.028 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 110 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543