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 2bob_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.594 174.600 -0.011 0.000 1.055 22 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 22 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 23 A N 1.506 124.315 122.820 -0.019 0.000 2.445 23 A HA 0.569 4.889 4.320 -0.000 0.000 0.242 23 A C 1.348 178.782 177.584 -0.251 0.000 1.075 23 A CA -0.190 51.749 52.037 -0.163 0.000 0.777 23 A CB -0.083 18.703 19.000 -0.356 0.000 1.013 23 A HN 1.727 nan 8.150 nan 0.000 0.493 24 L N 1.999 123.111 121.223 -0.185 0.000 2.021 24 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 24 L C 2.360 179.123 176.870 -0.178 0.000 1.074 24 L CA 3.284 58.050 54.840 -0.123 0.000 0.760 24 L CB -1.087 40.945 42.059 -0.046 0.000 0.889 24 L HN 0.967 nan 8.230 nan 0.000 0.433 25 H N -4.213 114.717 119.070 -0.234 0.000 2.456 25 H HA -0.146 4.410 4.556 -0.000 0.000 0.296 25 H C 1.758 176.849 175.328 -0.395 0.000 1.079 25 H CA 1.579 57.395 56.048 -0.386 0.000 1.322 25 H CB -1.102 28.314 29.762 -0.577 0.000 1.388 25 H HN 0.535 nan 8.280 nan 0.000 0.538 26 W N 1.222 122.349 121.300 -0.289 0.000 2.494 26 W HA 0.148 4.808 4.660 -0.000 0.000 0.286 26 W C 2.578 179.014 176.519 -0.138 0.000 1.218 26 W CA -0.073 57.155 57.345 -0.196 0.000 1.313 26 W CB 0.084 29.381 29.460 -0.272 0.000 1.105 26 W HN 0.005 nan 8.180 nan 0.000 0.561 27 R N 0.619 121.156 120.500 0.061 0.000 2.080 27 R HA -0.166 4.174 4.340 -0.000 0.000 0.236 27 R C 2.430 178.734 176.300 0.006 0.000 1.137 27 R CA 1.931 58.042 56.100 0.019 0.000 0.943 27 R CB -0.949 29.343 30.300 -0.013 0.000 0.846 27 R HN 0.139 nan 8.270 nan 0.000 0.431 28 A N 1.022 123.833 122.820 -0.015 0.000 1.892 28 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 28 A C 2.354 179.930 177.584 -0.012 0.000 1.188 28 A CA 1.979 54.003 52.037 -0.021 0.000 0.631 28 A CB -1.006 17.973 19.000 -0.035 0.000 0.822 28 A HN 0.461 nan 8.150 nan 0.000 0.447 29 A N -0.546 122.281 122.820 0.012 0.000 1.859 29 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 29 A C 2.551 180.140 177.584 0.008 0.000 1.209 29 A CA 2.456 54.511 52.037 0.030 0.000 0.639 29 A CB -1.684 17.401 19.000 0.141 0.000 0.835 29 A HN 0.944 nan 8.150 nan 0.000 0.450 30 G N -0.802 108.015 108.800 0.029 0.000 2.476 30 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.218 30 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.218 30 G C 1.784 176.672 174.900 -0.020 0.000 1.164 30 G CA 1.932 47.031 45.100 -0.002 0.000 0.768 30 G HN 0.950 nan 8.290 nan 0.000 0.560 31 A N 1.242 124.052 122.820 -0.017 0.000 1.883 31 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 31 A C 2.874 180.437 177.584 -0.035 0.000 1.186 31 A CA 2.559 54.582 52.037 -0.024 0.000 0.624 31 A CB -0.980 18.008 19.000 -0.021 0.000 0.822 31 A HN 0.941 nan 8.150 nan 0.000 0.444 32 A N -1.023 121.771 122.820 -0.043 0.000 1.908 32 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 32 A C 2.303 179.836 177.584 -0.085 0.000 1.181 32 A CA 2.444 54.444 52.037 -0.063 0.000 0.627 32 A CB -1.398 17.557 19.000 -0.074 0.000 0.818 32 A HN 0.459 nan 8.150 nan 0.000 0.445 33 T N -0.465 114.036 114.554 -0.089 0.000 2.684 33 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 33 T C 1.847 176.505 174.700 -0.069 0.000 1.036 33 T CA 1.609 63.649 62.100 -0.101 0.000 1.148 33 T CB -0.453 68.364 68.868 -0.084 0.000 0.863 33 T HN 0.155 nan 8.240 nan 0.000 0.436 34 V N 1.127 121.011 119.914 -0.049 0.000 2.407 34 V HA -0.074 4.046 4.120 -0.000 0.000 0.248 34 V C 2.388 178.462 176.094 -0.034 0.000 1.055 34 V CA 1.291 63.570 62.300 -0.036 0.000 1.049 34 V CB -0.505 31.301 31.823 -0.029 0.000 0.662 34 V HN 0.410 nan 8.190 nan 0.000 0.455 35 L N -0.980 120.221 121.223 -0.037 0.000 2.056 35 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 35 L C 2.350 179.201 176.870 -0.032 0.000 1.078 35 L CA 1.321 56.144 54.840 -0.030 0.000 0.749 35 L CB -0.174 41.867 42.059 -0.030 0.000 0.901 35 L HN 0.342 nan 8.230 nan 0.000 0.433 36 L N -0.799 120.393 121.223 -0.052 0.000 1.994 36 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 36 L C 2.346 179.196 176.870 -0.034 0.000 1.071 36 L CA 1.771 56.578 54.840 -0.056 0.000 0.745 36 L CB -0.532 41.463 42.059 -0.107 0.000 0.892 36 L HN -0.019 nan 8.230 nan 0.000 0.431 37 V N -0.045 119.849 119.914 -0.033 0.000 2.332 37 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 37 V C 2.534 178.627 176.094 -0.001 0.000 1.055 37 V CA 2.223 64.516 62.300 -0.012 0.000 1.038 37 V CB -0.577 31.239 31.823 -0.012 0.000 0.651 37 V HN 0.443 nan 8.190 nan 0.000 0.450 38 I N -0.326 120.239 120.570 -0.007 0.000 2.151 38 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 38 I C 2.401 178.527 176.117 0.014 0.000 1.080 38 I CA 1.473 62.772 61.300 -0.002 0.000 1.339 38 I CB -0.523 37.473 38.000 -0.008 0.000 1.039 38 I HN 0.141 nan 8.210 nan 0.000 0.409 39 V N 1.025 120.946 119.914 0.012 0.000 2.332 39 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 39 V C 2.385 178.505 176.094 0.043 0.000 1.055 39 V CA 1.784 64.100 62.300 0.027 0.000 1.038 39 V CB -0.542 31.288 31.823 0.012 0.000 0.651 39 V HN 0.369 nan 8.190 nan 0.000 0.450 40 L N -0.987 120.253 121.223 0.029 0.000 2.017 40 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 40 L C 2.384 179.311 176.870 0.095 0.000 1.073 40 L CA 1.535 56.401 54.840 0.043 0.000 0.745 40 L CB -0.591 41.485 42.059 0.029 0.000 0.894 40 L HN 0.293 nan 8.230 nan 0.000 0.432 41 L N -0.409 120.859 121.223 0.076 0.000 1.961 41 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 41 L C 2.957 179.896 176.870 0.116 0.000 1.075 41 L CA 1.267 56.157 54.840 0.083 0.000 0.749 41 L CB -0.912 41.164 42.059 0.029 0.000 0.890 41 L HN 0.218 nan 8.230 nan 0.000 0.433 42 A N 0.520 123.390 122.820 0.083 0.000 1.896 42 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 42 A C 2.355 180.066 177.584 0.212 0.000 1.206 42 A CA 2.426 54.535 52.037 0.119 0.000 0.647 42 A CB -1.651 17.397 19.000 0.080 0.000 0.828 42 A HN 0.539 nan 8.150 nan 0.000 0.455 43 G N -0.582 108.335 108.800 0.194 0.000 2.418 43 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 43 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 43 G C 1.954 177.065 174.900 0.351 0.000 1.158 43 G CA 1.917 47.170 45.100 0.254 0.000 0.771 43 G HN 0.925 nan 8.290 nan 0.000 0.545 44 S N -0.352 115.558 115.700 0.350 0.000 2.383 44 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 44 S C 2.152 176.976 174.600 0.374 0.000 1.026 44 S CA 1.303 59.743 58.200 0.400 0.000 0.981 44 S CB -0.650 62.774 63.200 0.374 0.000 0.818 44 S HN 0.506 nan 8.310 nan 0.000 0.472 45 Y N 2.302 122.732 120.300 0.216 0.000 2.200 45 Y HA 0.086 4.636 4.550 -0.000 0.000 0.290 45 Y C 1.960 177.982 175.900 0.203 0.000 1.137 45 Y CA 1.265 59.488 58.100 0.206 0.000 1.163 45 Y CB -0.333 38.134 38.460 0.012 0.000 0.988 45 Y HN 0.183 nan 8.280 nan 0.000 0.518 46 L N -0.350 121.001 121.223 0.213 0.000 2.109 46 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 46 L C 2.799 179.697 176.870 0.047 0.000 1.086 46 L CA 0.890 55.784 54.840 0.089 0.000 0.760 46 L CB -0.900 41.261 42.059 0.170 0.000 0.910 46 L HN 0.325 nan 8.230 nan 0.000 0.437 47 A N -0.129 122.751 122.820 0.099 0.000 1.883 47 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 47 A C 2.353 179.877 177.584 -0.099 0.000 1.186 47 A CA 1.968 53.997 52.037 -0.012 0.000 0.624 47 A CB -0.890 18.049 19.000 -0.101 0.000 0.822 47 A HN 0.180 nan 8.150 nan 0.000 0.444 48 V N -0.028 119.838 119.914 -0.080 0.000 2.343 48 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 48 V C 2.509 178.507 176.094 -0.160 0.000 1.051 48 V CA 1.822 64.029 62.300 -0.154 0.000 1.036 48 V CB -0.642 31.054 31.823 -0.211 0.000 0.654 48 V HN 0.591 nan 8.190 nan 0.000 0.451 49 L N -0.141 120.983 121.223 -0.164 0.000 2.012 49 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 49 L C 2.583 179.396 176.870 -0.095 0.000 1.073 49 L CA 2.079 56.821 54.840 -0.163 0.000 0.748 49 L CB -0.620 41.309 42.059 -0.217 0.000 0.891 49 L HN 0.410 nan 8.230 nan 0.000 0.431 50 A N -1.151 121.637 122.820 -0.054 0.000 2.014 50 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 50 A C 2.049 179.629 177.584 -0.007 0.000 1.163 50 A CA 1.150 53.194 52.037 0.010 0.000 0.652 50 A CB -0.172 18.887 19.000 0.099 0.000 0.808 50 A HN 0.419 nan 8.150 nan 0.000 0.449 51 E N -0.075 120.087 120.200 -0.063 0.000 2.166 51 E HA 0.032 4.382 4.350 -0.000 0.000 0.192 51 E C 0.411 176.962 176.600 -0.081 0.000 0.967 51 E CA -0.003 56.347 56.400 -0.083 0.000 0.840 51 E CB -0.080 29.532 29.700 -0.147 0.000 0.795 51 E HN 0.498 nan 8.360 nan 0.000 0.470 52 R N 0.358 120.801 120.500 -0.095 0.000 2.484 52 R HA 0.151 4.491 4.340 -0.000 0.000 0.293 52 R C 0.947 177.213 176.300 -0.056 0.000 1.023 52 R CA 0.968 57.017 56.100 -0.086 0.000 1.037 52 R CB 0.226 30.466 30.300 -0.101 0.000 0.951 52 R HN 0.347 nan 8.270 nan 0.000 0.418 53 G N 1.283 110.055 108.800 -0.047 0.000 2.238 53 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 53 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 53 G C 0.002 174.889 174.900 -0.022 0.000 0.996 53 G CA -0.170 44.913 45.100 -0.029 0.000 0.632 53 G HN 0.801 nan 8.290 nan 0.000 0.503 54 A N 1.668 124.472 122.820 -0.028 0.000 2.316 54 A HA 0.725 5.045 4.320 -0.000 0.000 0.311 54 A C -1.824 175.741 177.584 -0.031 0.000 1.339 54 A CA -1.089 50.935 52.037 -0.022 0.000 0.960 54 A CB 0.244 19.231 19.000 -0.021 0.000 1.152 54 A HN 0.143 nan 8.150 nan 0.000 0.547 55 P HA 0.206 nan 4.420 nan 0.000 0.263 55 P C 1.177 178.460 177.300 -0.029 0.000 1.175 55 P CA 1.956 65.041 63.100 -0.025 0.000 0.761 55 P CB 0.619 32.310 31.700 -0.015 0.000 0.794 56 G N 1.640 110.418 108.800 -0.037 0.000 2.179 56 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 56 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 56 G C 0.444 175.301 174.900 -0.072 0.000 0.977 56 G CA -0.000 45.074 45.100 -0.043 0.000 0.641 56 G HN 0.870 nan 8.290 nan 0.000 0.533 57 A N -0.232 122.540 122.820 -0.081 0.000 2.440 57 A HA 0.668 4.988 4.320 -0.000 0.000 0.251 57 A C 1.077 178.577 177.584 -0.140 0.000 1.089 57 A CA 0.946 52.911 52.037 -0.119 0.000 0.779 57 A CB 0.374 19.308 19.000 -0.110 0.000 1.022 57 A HN 0.485 nan 8.150 nan 0.000 0.492 58 Q N 0.960 120.647 119.800 -0.189 0.000 2.350 58 Q HA 0.120 4.460 4.340 -0.000 0.000 0.225 58 Q C -0.141 175.748 176.000 -0.185 0.000 0.878 58 Q CA -0.072 55.627 55.803 -0.173 0.000 0.935 58 Q CB 0.241 28.866 28.738 -0.188 0.000 1.099 58 Q HN 0.599 nan 8.270 nan 0.000 0.527 59 L N 2.399 123.471 121.223 -0.253 0.000 2.672 59 L HA 0.150 4.490 4.340 -0.000 0.000 0.238 59 L C 0.533 177.260 176.870 -0.238 0.000 1.392 59 L CA 0.524 55.181 54.840 -0.305 0.000 1.238 59 L CB -0.260 41.483 42.059 -0.527 0.000 1.548 59 L HN 0.211 nan 8.230 nan 0.000 0.423 60 I N -3.034 117.423 120.570 -0.188 0.000 4.225 60 I HA 0.333 4.503 4.170 -0.000 0.000 0.327 60 I C 0.131 176.097 176.117 -0.252 0.000 1.422 60 I CA -0.162 61.017 61.300 -0.202 0.000 1.150 60 I CB 0.265 38.168 38.000 -0.163 0.000 1.192 60 I HN 0.250 nan 8.210 nan 0.000 0.440 61 T N -3.458 110.966 114.554 -0.217 0.000 2.916 61 T HA 0.484 4.834 4.350 -0.000 0.000 0.292 61 T C 0.375 174.968 174.700 -0.178 0.000 1.055 61 T CA -0.485 61.452 62.100 -0.272 0.000 1.009 61 T CB 1.616 70.408 68.868 -0.126 0.000 1.118 61 T HN 0.142 nan 8.240 nan 0.000 0.497 62 Y N 0.549 120.884 120.300 0.058 0.000 2.153 62 Y HA 0.069 4.619 4.550 -0.000 0.000 0.289 62 Y C -0.605 175.372 175.900 0.128 0.000 1.127 62 Y CA 0.735 58.895 58.100 0.100 0.000 1.131 62 Y CB -1.841 36.689 38.460 0.116 0.000 0.995 62 Y HN 0.484 nan 8.280 nan 0.000 0.505 63 P HA -0.270 nan 4.420 nan 0.000 0.214 63 P C 1.165 178.608 177.300 0.238 0.000 1.169 63 P CA 2.506 65.730 63.100 0.207 0.000 0.908 63 P CB -0.173 31.608 31.700 0.135 0.000 0.791 64 R N -0.480 120.144 120.500 0.207 0.000 2.148 64 R HA 0.097 4.437 4.340 -0.000 0.000 0.223 64 R C 2.109 178.630 176.300 0.367 0.000 1.088 64 R CA 1.380 57.654 56.100 0.290 0.000 0.985 64 R CB -1.318 29.103 30.300 0.201 0.000 0.880 64 R HN 0.016 nan 8.270 nan 0.000 0.451 65 A N 2.101 125.085 122.820 0.274 0.000 1.940 65 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 65 A C 2.173 180.043 177.584 0.476 0.000 1.176 65 A CA 1.400 53.633 52.037 0.328 0.000 0.631 65 A CB -0.465 18.668 19.000 0.221 0.000 0.814 65 A HN 0.377 nan 8.150 nan 0.000 0.446 66 L N -0.825 120.629 121.223 0.385 0.000 2.056 66 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 66 L C 2.284 179.353 176.870 0.332 0.000 1.078 66 L CA 2.171 57.207 54.840 0.327 0.000 0.749 66 L CB -0.749 41.472 42.059 0.269 0.000 0.901 66 L HN 0.695 nan 8.230 nan 0.000 0.433 67 W N -0.669 120.747 121.300 0.194 0.000 2.342 67 W HA -0.302 4.358 4.660 -0.000 0.000 0.297 67 W C 2.129 178.767 176.519 0.199 0.000 1.213 67 W CA 1.363 58.810 57.345 0.170 0.000 1.251 67 W CB -0.707 28.852 29.460 0.165 0.000 1.136 67 W HN 0.517 nan 8.180 nan 0.000 0.526 68 W N 2.116 123.400 121.300 -0.028 0.000 2.402 68 W HA -0.147 4.513 4.660 -0.000 0.000 0.286 68 W C 2.474 178.913 176.519 -0.133 0.000 1.221 68 W CA 2.572 59.825 57.345 -0.153 0.000 1.257 68 W CB -0.665 28.794 29.460 0.000 0.000 1.120 68 W HN -0.292 nan 8.180 nan 0.000 0.551 69 S N 0.450 116.033 115.700 -0.196 0.000 2.368 69 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 69 S C 1.805 176.169 174.600 -0.393 0.000 1.030 69 S CA 1.812 59.760 58.200 -0.420 0.000 0.999 69 S CB -0.759 62.412 63.200 -0.048 0.000 0.844 69 S HN 0.168 nan 8.310 nan 0.000 0.459 70 V N 1.795 121.552 119.914 -0.261 0.000 2.358 70 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 70 V C 2.279 178.135 176.094 -0.396 0.000 1.047 70 V CA 1.567 63.731 62.300 -0.227 0.000 1.035 70 V CB -0.719 31.050 31.823 -0.090 0.000 0.658 70 V HN 0.463 nan 8.190 nan 0.000 0.452 71 E N 0.120 119.936 120.200 -0.640 0.000 2.085 71 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 71 E C 2.328 178.622 176.600 -0.510 0.000 0.994 71 E CA 1.935 57.937 56.400 -0.664 0.000 0.801 71 E CB -0.292 28.975 29.700 -0.721 0.000 0.743 71 E HN 0.571 nan 8.360 nan 0.000 0.453 72 T N 0.480 114.669 114.554 -0.608 0.000 2.777 72 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 72 T C 1.915 176.412 174.700 -0.338 0.000 1.040 72 T CA 1.246 63.023 62.100 -0.539 0.000 1.141 72 T CB -0.142 68.192 68.868 -0.890 0.000 0.868 72 T HN 0.241 nan 8.240 nan 0.000 0.444 73 A N 1.557 124.205 122.820 -0.286 0.000 1.970 73 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 73 A C 2.495 180.043 177.584 -0.060 0.000 1.170 73 A CA 1.752 53.715 52.037 -0.124 0.000 0.645 73 A CB -0.851 18.114 19.000 -0.058 0.000 0.816 73 A HN 0.599 nan 8.150 nan 0.000 0.447 74 T N -2.692 111.776 114.554 -0.144 0.000 3.088 74 T HA 0.045 4.395 4.350 -0.000 0.000 0.259 74 T C 1.043 175.573 174.700 -0.284 0.000 1.122 74 T CA 1.378 63.327 62.100 -0.252 0.000 1.095 74 T CB -1.146 67.559 68.868 -0.271 0.000 0.930 74 T HN 1.403 nan 8.240 nan 0.000 0.508 75 T N -0.736 113.668 114.554 -0.251 0.000 3.897 75 T HA -0.240 4.110 4.350 -0.000 0.000 0.353 75 T C 0.933 175.472 174.700 -0.269 0.000 0.758 75 T CA 0.534 62.495 62.100 -0.232 0.000 1.883 75 T CB -2.763 66.001 68.868 -0.173 0.000 1.849 75 T HN 0.378 nan 8.240 nan 0.000 0.791 76 V N 0.969 120.661 119.914 -0.371 0.000 2.490 76 V HA 0.236 4.356 4.120 -0.000 0.000 0.250 76 V C 2.347 178.168 176.094 -0.454 0.000 1.061 76 V CA 2.599 64.612 62.300 -0.478 0.000 1.064 76 V CB -0.970 30.411 31.823 -0.737 0.000 0.670 76 V HN 2.231 nan 8.190 nan 0.000 0.461 77 G N -1.698 106.888 108.800 -0.356 0.000 2.149 77 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.235 77 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.235 77 G C 0.339 175.239 174.900 0.001 0.000 1.018 77 G CA 0.471 45.481 45.100 -0.150 0.000 0.728 77 G HN 0.577 nan 8.290 nan 0.000 0.508 78 Y N -0.002 120.313 120.300 0.024 0.000 2.439 78 Y HA 0.182 4.731 4.550 -0.000 0.000 0.292 78 Y C 2.517 178.481 175.900 0.106 0.000 1.130 78 Y CA 0.388 58.535 58.100 0.078 0.000 1.254 78 Y CB 0.196 38.734 38.460 0.130 0.000 1.000 78 Y HN 0.913 nan 8.280 nan 0.000 0.554 79 G N 1.395 110.348 108.800 0.256 0.000 2.233 79 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.270 79 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.270 79 G C 0.544 175.635 174.900 0.319 0.000 1.011 79 G CA 0.772 46.029 45.100 0.262 0.000 0.762 79 G HN 0.614 nan 8.290 nan 0.000 0.511 80 D N -0.818 119.770 120.400 0.313 0.000 2.323 80 D HA 0.132 4.772 4.640 -0.000 0.000 0.209 80 D C 1.035 177.445 176.300 0.184 0.000 0.973 80 D CA 0.565 54.716 54.000 0.251 0.000 0.874 80 D CB 0.264 41.229 40.800 0.274 0.000 0.930 80 D HN 0.509 nan 8.370 nan 0.000 0.521 81 L N -0.027 121.337 121.223 0.236 0.000 2.472 81 L HA 0.479 4.819 4.340 -0.000 0.000 0.260 81 L C -1.548 175.449 176.870 0.212 0.000 0.963 81 L CA -1.337 53.550 54.840 0.077 0.000 0.829 81 L CB 2.199 44.352 42.059 0.156 0.000 1.348 81 L HN 0.011 nan 8.230 nan 0.000 0.408 82 Y N 1.308 121.621 120.300 0.022 0.000 2.604 82 Y HA 0.736 5.286 4.550 -0.000 0.000 0.331 82 Y C -3.071 172.752 175.900 -0.128 0.000 1.158 82 Y CA -2.474 55.655 58.100 0.047 0.000 1.056 82 Y CB 0.630 39.170 38.460 0.132 0.000 1.330 82 Y HN 0.251 nan 8.280 nan 0.000 0.457 83 P HA 0.228 nan 4.420 nan 0.000 0.277 83 P C 0.362 177.720 177.300 0.097 0.000 1.240 83 P CA -0.286 62.781 63.100 -0.055 0.000 0.798 83 P CB 2.419 34.099 31.700 -0.033 0.000 0.979 84 V N -1.249 118.680 119.914 0.025 0.000 3.612 84 V HA 0.145 4.265 4.120 -0.000 0.000 0.268 84 V C 0.812 176.922 176.094 0.026 0.000 1.365 84 V CA 0.814 63.148 62.300 0.057 0.000 1.044 84 V CB -0.547 31.300 31.823 0.041 0.000 0.820 84 V HN 0.640 nan 8.190 nan 0.000 0.444 85 T N -1.595 112.967 114.554 0.013 0.000 2.874 85 T HA 0.462 4.812 4.350 -0.000 0.000 0.281 85 T C 0.918 175.621 174.700 0.004 0.000 0.994 85 T CA 0.287 62.399 62.100 0.021 0.000 1.015 85 T CB 1.992 70.891 68.868 0.052 0.000 1.028 85 T HN 0.241 nan 8.240 nan 0.000 0.523 86 L N -0.011 121.186 121.223 -0.044 0.000 2.017 86 L HA 0.182 4.522 4.340 -0.000 0.000 0.208 86 L C 2.164 178.900 176.870 -0.224 0.000 1.073 86 L CA 1.418 56.152 54.840 -0.177 0.000 0.745 86 L CB -0.962 40.921 42.059 -0.293 0.000 0.894 86 L HN 0.839 nan 8.230 nan 0.000 0.432 87 W N -0.219 121.091 121.300 0.016 0.000 2.436 87 W HA 0.051 4.711 4.660 -0.000 0.000 0.284 87 W C 2.440 178.978 176.519 0.031 0.000 1.225 87 W CA 0.952 58.310 57.345 0.022 0.000 1.271 87 W CB -0.669 28.799 29.460 0.013 0.000 1.114 87 W HN 0.294 nan 8.180 nan 0.000 0.559 88 G N 0.374 109.288 108.800 0.190 0.000 2.408 88 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 88 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 88 G C 1.509 176.492 174.900 0.139 0.000 1.150 88 G CA 0.713 45.879 45.100 0.109 0.000 0.776 88 G HN 0.174 nan 8.290 nan 0.000 0.542 89 R N -0.682 119.874 120.500 0.093 0.000 2.075 89 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 89 R C 2.694 179.048 176.300 0.090 0.000 1.126 89 R CA 1.148 57.303 56.100 0.092 0.000 0.963 89 R CB -0.681 29.632 30.300 0.023 0.000 0.858 89 R HN 0.360 nan 8.270 nan 0.000 0.435 90 C N 0.009 119.336 119.300 0.046 0.000 2.398 90 C HA -0.108 4.352 4.460 -0.000 0.000 0.276 90 C C 2.675 177.766 174.990 0.168 0.000 1.222 90 C CA 0.660 59.719 59.018 0.068 0.000 1.746 90 C CB -0.686 27.088 27.740 0.057 0.000 2.039 90 C HN 0.313 nan 8.230 nan 0.000 0.470 91 V N 1.227 121.286 119.914 0.241 0.000 2.332 91 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 91 V C 2.669 178.926 176.094 0.270 0.000 1.055 91 V CA 2.313 64.774 62.300 0.269 0.000 1.038 91 V CB -1.208 30.798 31.823 0.306 0.000 0.651 91 V HN 0.635 nan 8.190 nan 0.000 0.450 92 A N -0.491 122.527 122.820 0.330 0.000 1.933 92 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 92 A C 2.356 180.005 177.584 0.108 0.000 1.175 92 A CA 1.934 54.148 52.037 0.296 0.000 0.628 92 A CB -0.581 18.678 19.000 0.432 0.000 0.814 92 A HN 0.361 nan 8.150 nan 0.000 0.444 93 V N -0.334 119.640 119.914 0.099 0.000 2.427 93 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 93 V C 2.526 178.643 176.094 0.038 0.000 1.051 93 V CA 1.848 64.177 62.300 0.048 0.000 1.048 93 V CB -0.608 31.237 31.823 0.037 0.000 0.666 93 V HN 0.384 nan 8.190 nan 0.000 0.456 94 V N -0.404 119.548 119.914 0.063 0.000 2.427 94 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 94 V C 2.347 178.456 176.094 0.024 0.000 1.051 94 V CA 1.672 64.003 62.300 0.053 0.000 1.048 94 V CB -0.302 31.571 31.823 0.083 0.000 0.666 94 V HN 0.425 nan 8.190 nan 0.000 0.456 95 V N -0.682 119.236 119.914 0.006 0.000 2.591 95 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 95 V C 2.276 178.325 176.094 -0.075 0.000 1.053 95 V CA 1.783 64.050 62.300 -0.055 0.000 1.068 95 V CB -0.456 31.281 31.823 -0.143 0.000 0.689 95 V HN 0.442 nan 8.190 nan 0.000 0.462 96 M N -0.554 119.005 119.600 -0.069 0.000 2.067 96 M HA -0.150 4.330 4.480 -0.000 0.000 0.260 96 M C 2.243 178.528 176.300 -0.025 0.000 1.069 96 M CA 1.741 57.004 55.300 -0.063 0.000 1.117 96 M CB -0.584 31.986 32.600 -0.050 0.000 1.334 96 M HN 0.200 nan 8.290 nan 0.000 0.407 97 V N 0.475 120.383 119.914 -0.011 0.000 2.343 97 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 97 V C 2.660 178.758 176.094 0.006 0.000 1.051 97 V CA 1.937 64.237 62.300 0.001 0.000 1.036 97 V CB -1.307 30.519 31.823 0.006 0.000 0.654 97 V HN 0.524 nan 8.190 nan 0.000 0.451 98 A N 0.671 123.492 122.820 0.001 0.000 1.865 98 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 98 A C 2.446 180.035 177.584 0.007 0.000 1.191 98 A CA 2.258 54.294 52.037 -0.002 0.000 0.623 98 A CB -1.411 17.584 19.000 -0.008 0.000 0.826 98 A HN 0.520 nan 8.150 nan 0.000 0.444 99 G N -0.166 108.650 108.800 0.026 0.000 2.433 99 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 99 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 99 G C 1.552 176.579 174.900 0.213 0.000 1.186 99 G CA 1.181 46.354 45.100 0.122 0.000 0.779 99 G HN 0.479 nan 8.290 nan 0.000 0.543 100 I N 0.639 121.272 120.570 0.105 0.000 2.179 100 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 100 I C 3.030 179.202 176.117 0.092 0.000 1.088 100 I CA 1.510 62.863 61.300 0.089 0.000 1.357 100 I CB -0.546 37.467 38.000 0.022 0.000 1.051 100 I HN 0.101 nan 8.210 nan 0.000 0.409 101 T N 0.076 114.661 114.554 0.052 0.000 2.674 101 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 101 T C 2.155 176.870 174.700 0.024 0.000 1.039 101 T CA 1.891 64.008 62.100 0.029 0.000 1.150 101 T CB -0.211 68.662 68.868 0.009 0.000 0.864 101 T HN 0.280 nan 8.240 nan 0.000 0.427 102 S N 0.995 116.695 115.700 -0.000 0.000 2.359 102 S HA -0.094 4.376 4.470 -0.000 0.000 0.222 102 S C 1.741 176.287 174.600 -0.090 0.000 1.038 102 S CA 1.405 59.558 58.200 -0.079 0.000 1.051 102 S CB -0.678 62.421 63.200 -0.167 0.000 0.944 102 S HN 0.448 nan 8.310 nan 0.000 0.433 103 F N 1.654 121.594 119.950 -0.017 0.000 2.216 103 F HA -0.032 4.495 4.527 -0.000 0.000 0.300 103 F C 2.583 178.376 175.800 -0.011 0.000 1.085 103 F CA 0.876 58.869 58.000 -0.012 0.000 1.326 103 F CB -0.788 38.200 39.000 -0.019 0.000 1.027 103 F HN 0.319 nan 8.300 nan 0.000 0.497 104 G N -0.198 108.698 108.800 0.161 0.000 2.408 104 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 104 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 104 G C 1.683 176.604 174.900 0.035 0.000 1.150 104 G CA 0.584 45.732 45.100 0.080 0.000 0.776 104 G HN 0.378 nan 8.290 nan 0.000 0.542 105 L N 0.571 121.803 121.223 0.014 0.000 2.079 105 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 105 L C 2.837 179.693 176.870 -0.024 0.000 1.081 105 L CA 0.966 55.795 54.840 -0.019 0.000 0.752 105 L CB -0.116 41.924 42.059 -0.032 0.000 0.896 105 L HN 0.102 nan 8.230 nan 0.000 0.433 106 V N -0.597 119.319 119.914 0.004 0.000 2.343 106 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 106 V C 2.509 178.616 176.094 0.023 0.000 1.051 106 V CA 2.278 64.595 62.300 0.028 0.000 1.036 106 V CB -0.664 31.197 31.823 0.063 0.000 0.654 106 V HN 0.537 nan 8.190 nan 0.000 0.451 107 T N 0.303 114.876 114.554 0.033 0.000 2.720 107 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 107 T C 2.052 176.719 174.700 -0.055 0.000 1.037 107 T CA 1.681 63.785 62.100 0.007 0.000 1.144 107 T CB -0.411 68.474 68.868 0.028 0.000 0.864 107 T HN 0.583 nan 8.240 nan 0.000 0.444 108 A N 1.529 124.311 122.820 -0.063 0.000 1.858 108 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 108 A C 2.678 180.142 177.584 -0.199 0.000 1.190 108 A CA 1.987 53.960 52.037 -0.106 0.000 0.617 108 A CB -1.250 17.700 19.000 -0.083 0.000 0.827 108 A HN 0.511 nan 8.150 nan 0.000 0.443 109 A N -0.402 122.287 122.820 -0.218 0.000 1.908 109 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 109 A C 2.179 179.460 177.584 -0.504 0.000 1.181 109 A CA 1.647 53.433 52.037 -0.417 0.000 0.627 109 A CB -0.631 18.153 19.000 -0.360 0.000 0.818 109 A HN 0.491 nan 8.150 nan 0.000 0.445 110 L N -1.119 119.956 121.223 -0.248 0.000 2.141 110 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 110 L C 3.029 179.602 176.870 -0.496 0.000 1.094 110 L CA 0.856 55.551 54.840 -0.243 0.000 0.763 110 L CB -0.438 41.504 42.059 -0.196 0.000 0.908 110 L HN 0.447 nan 8.230 nan 0.000 0.437 111 A N -0.536 122.098 122.820 -0.311 0.000 1.929 111 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 111 A C 2.335 179.815 177.584 -0.173 0.000 1.176 111 A CA 2.009 53.934 52.037 -0.187 0.000 0.628 111 A CB -0.720 18.224 19.000 -0.094 0.000 0.816 111 A HN 0.344 nan 8.150 nan 0.000 0.444 112 T N -1.490 112.881 114.554 -0.306 0.000 2.821 112 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 112 T C 1.480 176.026 174.700 -0.258 0.000 1.046 112 T CA 1.419 63.278 62.100 -0.400 0.000 1.139 112 T CB -0.286 68.086 68.868 -0.828 0.000 0.871 112 T HN 0.750 nan 8.240 nan 0.000 0.454 113 W N 1.736 122.792 121.300 -0.407 0.000 2.380 113 W HA -0.027 4.633 4.660 -0.000 0.000 0.317 113 W C 1.523 178.134 176.519 0.153 0.000 1.196 113 W CA 0.423 57.755 57.345 -0.021 0.000 1.307 113 W CB -0.950 28.636 29.460 0.209 0.000 1.157 113 W HN 0.138 nan 8.180 nan 0.000 0.483 114 F N 0.494 120.370 119.950 -0.123 0.000 2.120 114 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 114 F C 2.442 178.146 175.800 -0.161 0.000 1.095 114 F CA 1.473 59.303 58.000 -0.282 0.000 1.249 114 F CB -1.638 37.250 39.000 -0.186 0.000 0.995 114 F HN -0.241 nan 8.300 nan 0.000 0.480 115 V N -0.119 119.852 119.914 0.096 0.000 2.358 115 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 115 V C 2.719 178.836 176.094 0.039 0.000 1.047 115 V CA 1.895 64.218 62.300 0.038 0.000 1.035 115 V CB -1.444 30.381 31.823 0.003 0.000 0.658 115 V HN 0.426 nan 8.190 nan 0.000 0.452 116 G N -0.344 108.493 108.800 0.062 0.000 2.440 116 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 116 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 116 G C 1.748 176.706 174.900 0.097 0.000 1.154 116 G CA 0.466 45.627 45.100 0.102 0.000 0.767 116 G HN 0.289 nan 8.290 nan 0.000 0.552 117 R N 0.174 120.713 120.500 0.065 0.000 2.092 117 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 117 R C 2.412 178.710 176.300 -0.002 0.000 1.119 117 R CA 1.349 57.461 56.100 0.019 0.000 0.970 117 R CB -0.368 29.870 30.300 -0.103 0.000 0.864 117 R HN 0.417 nan 8.270 nan 0.000 0.440 118 E N 0.689 120.880 120.200 -0.015 0.000 2.152 118 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 118 E C 1.842 178.447 176.600 0.009 0.000 0.983 118 E CA 1.063 57.449 56.400 -0.023 0.000 0.818 118 E CB 0.088 29.765 29.700 -0.039 0.000 0.758 118 E HN 0.154 nan 8.360 nan 0.000 0.467 119 Q N 0.397 120.221 119.800 0.040 0.000 2.084 119 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 119 Q C 2.046 178.104 176.000 0.097 0.000 0.978 119 Q CA 1.509 57.366 55.803 0.090 0.000 0.844 119 Q CB -0.191 28.629 28.738 0.136 0.000 0.898 119 Q HN 0.516 nan 8.270 nan 0.000 0.426 120 E N 0.651 120.895 120.200 0.073 0.000 2.031 120 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 120 E C 2.070 178.697 176.600 0.044 0.000 0.994 120 E CA 0.671 57.108 56.400 0.062 0.000 0.800 120 E CB -0.174 29.565 29.700 0.065 0.000 0.752 120 E HN 0.171 nan 8.360 nan 0.000 0.447 121 R N 0.647 121.164 120.500 0.027 0.000 2.241 121 R HA -0.085 4.255 4.340 -0.000 0.000 0.224 121 R C 1.904 178.213 176.300 0.014 0.000 1.101 121 R CA 0.734 56.840 56.100 0.011 0.000 0.995 121 R CB 0.175 30.467 30.300 -0.014 0.000 0.870 121 R HN -0.088 nan 8.270 nan 0.000 0.463 122 R N -0.578 119.940 120.500 0.030 0.000 2.312 122 R HA 0.070 4.410 4.340 -0.000 0.000 0.205 122 R C 0.559 176.895 176.300 0.060 0.000 0.904 122 R CA 0.773 56.894 56.100 0.035 0.000 1.052 122 R CB 0.428 30.747 30.300 0.033 0.000 1.014 122 R HN 0.453 nan 8.270 nan 0.000 0.503 123 G N 1.236 110.073 108.800 0.062 0.000 2.179 123 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 123 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 123 G C -0.014 174.937 174.900 0.084 0.000 1.010 123 G CA 1.162 46.297 45.100 0.058 0.000 0.736 123 G HN 0.566 nan 8.290 nan 0.000 0.513 124 H N 0.000 119.075 119.070 0.009 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.054 56.048 0.010 0.000 1.023 124 H CB 0.000 29.766 29.762 0.007 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496