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 3f1z_1_F DATA FIRST_RESID 36 DATA SEQUENCE QPGDDAVASX QTYSVAQFLQ PFTLNPAKAS SDYLGKWVKV RGVIVDIRRK DATA SEQUENCE SGIAGSYYFI VTXRDEQNKT DKRLTFNFGS HNSADVEALS NGSVATIVGQ DATA SEQUENCE VHQVQDSTIP TLQNPKVV 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 36 Q HA 0.000 nan 4.340 nan 0.000 0.214 36 Q C 0.000 175.689 176.000 -0.518 0.000 1.003 36 Q CA 0.000 55.539 55.803 -0.440 0.000 1.022 36 Q CB 0.000 28.632 28.738 -0.177 0.000 1.108 37 P HA 0.521 nan 4.420 nan 0.000 0.284 37 P C -0.538 176.601 177.300 -0.267 0.000 1.258 37 P CA -0.347 62.474 63.100 -0.466 0.000 0.824 37 P CB 1.080 32.462 31.700 -0.529 0.000 1.038 38 G N 0.264 108.964 108.800 -0.167 0.000 2.522 38 G HA2 0.137 4.097 3.960 -0.000 0.000 0.304 38 G HA3 0.137 4.097 3.960 -0.000 0.000 0.304 38 G C 0.347 175.200 174.900 -0.079 0.000 1.210 38 G CA -0.500 44.538 45.100 -0.103 0.000 0.960 38 G HN 0.418 nan 8.290 nan 0.000 0.497 39 D N 0.204 120.571 120.400 -0.054 0.000 2.149 39 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 39 D C 1.760 178.039 176.300 -0.034 0.000 1.001 39 D CA 1.732 55.709 54.000 -0.039 0.000 0.849 39 D CB -0.007 40.777 40.800 -0.028 0.000 0.939 39 D HN 0.428 nan 8.370 nan 0.000 0.449 40 D N 0.283 120.663 120.400 -0.033 0.000 2.137 40 D HA 0.014 4.654 4.640 -0.000 0.000 0.202 40 D C 2.054 178.338 176.300 -0.028 0.000 0.970 40 D CA 1.290 55.275 54.000 -0.026 0.000 0.837 40 D CB -0.409 40.378 40.800 -0.022 0.000 0.981 40 D HN 0.172 nan 8.370 nan 0.000 0.475 41 A N 0.575 123.371 122.820 -0.041 0.000 1.933 41 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 41 A C 2.374 179.936 177.584 -0.038 0.000 1.175 41 A CA 1.082 53.093 52.037 -0.044 0.000 0.628 41 A CB -0.815 18.141 19.000 -0.073 0.000 0.814 41 A HN 0.142 nan 8.150 nan 0.000 0.444 42 V N -0.169 119.716 119.914 -0.049 0.000 2.295 42 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 42 V C 3.080 179.168 176.094 -0.009 0.000 1.049 42 V CA 1.918 64.198 62.300 -0.032 0.000 1.024 42 V CB -1.193 30.605 31.823 -0.041 0.000 0.648 42 V HN 0.620 nan 8.190 nan 0.000 0.447 43 A N 0.416 123.228 122.820 -0.013 0.000 1.948 43 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 43 A C 1.797 179.381 177.584 -0.001 0.000 1.177 43 A CA 1.832 53.866 52.037 -0.006 0.000 0.636 43 A CB -0.600 18.394 19.000 -0.009 0.000 0.815 43 A HN 0.699 nan 8.150 nan 0.000 0.449 47 T N 2.507 117.037 114.554 -0.040 0.000 2.770 47 T HA 0.454 4.804 4.350 -0.000 0.000 0.297 47 T C -1.019 173.696 174.700 0.026 0.000 0.997 47 T CA -0.251 61.870 62.100 0.034 0.000 0.949 47 T CB -0.062 68.830 68.868 0.040 0.000 0.941 47 T HN 0.325 nan 8.240 nan 0.000 0.457 48 Y N 1.878 122.220 120.300 0.070 0.000 2.300 48 Y HA 0.412 4.962 4.550 -0.000 0.000 0.328 48 Y C 1.458 177.413 175.900 0.091 0.000 1.270 48 Y CA -0.466 57.696 58.100 0.103 0.000 1.352 48 Y CB 0.812 39.352 38.460 0.134 0.000 1.286 48 Y HN 0.648 nan 8.280 nan 0.000 0.536 49 S N -0.689 115.186 115.700 0.292 0.000 2.713 49 S HA 0.321 4.791 4.470 -0.000 0.000 0.283 49 S C 0.697 175.444 174.600 0.244 0.000 1.161 49 S CA -0.793 57.531 58.200 0.206 0.000 0.999 49 S CB 1.220 64.510 63.200 0.151 0.000 1.039 49 S HN 0.433 nan 8.310 nan 0.000 0.548 50 V N 1.439 121.461 119.914 0.181 0.000 2.295 50 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 50 V C 3.010 179.205 176.094 0.169 0.000 1.049 50 V CA 2.404 64.810 62.300 0.175 0.000 1.024 50 V CB -1.777 30.119 31.823 0.122 0.000 0.648 50 V HN 1.023 nan 8.190 nan 0.000 0.447 51 A N -0.945 121.956 122.820 0.135 0.000 1.917 51 A HA -0.355 3.965 4.320 -0.000 0.000 0.219 51 A C 2.262 179.931 177.584 0.141 0.000 1.182 51 A CA 2.451 54.555 52.037 0.111 0.000 0.633 51 A CB -0.594 18.460 19.000 0.090 0.000 0.819 51 A HN 0.611 nan 8.150 nan 0.000 0.448 52 Q N -2.160 117.764 119.800 0.206 0.000 2.123 52 Q HA -0.130 4.210 4.340 -0.000 0.000 0.199 52 Q C 1.867 178.075 176.000 0.346 0.000 0.966 52 Q CA 1.506 57.469 55.803 0.266 0.000 0.845 52 Q CB -0.188 28.736 28.738 0.311 0.000 0.907 52 Q HN 0.696 nan 8.270 nan 0.000 0.439 53 F N 0.645 120.705 119.950 0.183 0.000 2.163 53 F HA -0.078 4.449 4.527 -0.000 0.000 0.297 53 F C 1.498 177.310 175.800 0.021 0.000 1.094 53 F CA 1.097 59.054 58.000 -0.072 0.000 1.290 53 F CB -0.061 38.727 39.000 -0.354 0.000 1.017 53 F HN 0.015 nan 8.300 nan 0.000 0.483 54 L N 0.152 121.299 121.223 -0.127 0.000 2.478 54 L HA -0.097 4.243 4.340 -0.000 0.000 0.223 54 L C 2.262 179.133 176.870 0.002 0.000 1.140 54 L CA 0.546 55.296 54.840 -0.150 0.000 0.842 54 L CB -0.713 41.299 42.059 -0.078 0.000 0.953 54 L HN 0.239 nan 8.230 nan 0.000 0.452 55 Q N 1.493 121.308 119.800 0.026 0.000 2.030 55 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 55 Q C -0.641 175.360 176.000 0.001 0.000 0.986 55 Q CA 2.154 57.979 55.803 0.036 0.000 0.843 55 Q CB -1.212 27.565 28.738 0.065 0.000 0.904 55 Q HN 0.225 nan 8.270 nan 0.000 0.420 56 P HA -0.099 nan 4.420 nan 0.000 0.218 56 P C 0.668 177.807 177.300 -0.268 0.000 1.149 56 P CA 1.162 64.171 63.100 -0.152 0.000 0.817 56 P CB -0.208 31.380 31.700 -0.186 0.000 0.785 57 F N -0.513 119.334 119.950 -0.172 0.000 2.234 57 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 57 F C 2.306 178.042 175.800 -0.106 0.000 1.087 57 F CA 1.394 59.295 58.000 -0.165 0.000 1.340 57 F CB -1.612 37.231 39.000 -0.261 0.000 1.031 57 F HN -0.111 nan 8.300 nan 0.000 0.500 58 T N 0.229 114.819 114.554 0.060 0.000 2.821 58 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 58 T C 1.914 176.615 174.700 0.001 0.000 1.046 58 T CA 0.960 63.077 62.100 0.027 0.000 1.139 58 T CB -0.274 68.606 68.868 0.021 0.000 0.871 58 T HN -0.012 nan 8.240 nan 0.000 0.454 59 L N 0.907 122.117 121.223 -0.021 0.000 2.044 59 L HA 0.215 4.555 4.340 -0.000 0.000 0.205 59 L C 0.976 177.821 176.870 -0.041 0.000 1.075 59 L CA 1.197 56.018 54.840 -0.031 0.000 0.747 59 L CB -0.257 41.777 42.059 -0.041 0.000 0.903 59 L HN 0.222 nan 8.230 nan 0.000 0.435 60 N N -1.498 117.160 118.700 -0.071 0.000 3.049 60 N HA 0.094 4.834 4.740 -0.000 0.000 0.241 60 N C -2.407 173.035 175.510 -0.113 0.000 1.323 60 N CA -0.868 52.139 53.050 -0.072 0.000 0.824 60 N CB 1.319 39.763 38.487 -0.071 0.000 1.557 60 N HN -0.205 nan 8.380 nan 0.000 0.612 61 P HA -0.023 nan 4.420 nan 0.000 0.221 61 P C 1.068 178.359 177.300 -0.015 0.000 1.150 61 P CA 0.766 63.876 63.100 0.017 0.000 0.800 61 P CB 0.388 32.173 31.700 0.142 0.000 0.787 62 A N 0.869 123.676 122.820 -0.023 0.000 1.873 62 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 62 A C 2.417 179.970 177.584 -0.052 0.000 1.186 62 A CA 1.855 53.881 52.037 -0.019 0.000 0.616 62 A CB -1.177 17.814 19.000 -0.016 0.000 0.823 62 A HN 0.138 nan 8.150 nan 0.000 0.442 63 K N -0.337 120.010 120.400 -0.087 0.000 2.025 63 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 63 K C 2.177 178.683 176.600 -0.157 0.000 1.049 63 K CA 1.200 57.425 56.287 -0.104 0.000 0.933 63 K CB -0.339 32.099 32.500 -0.103 0.000 0.714 63 K HN 0.337 nan 8.250 nan 0.000 0.438 64 A N 0.576 123.217 122.820 -0.298 0.000 1.877 64 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 64 A C 2.186 179.613 177.584 -0.261 0.000 1.186 64 A CA 2.192 53.913 52.037 -0.527 0.000 0.620 64 A CB -0.966 17.165 19.000 -1.449 0.000 0.822 64 A HN 0.472 nan 8.150 nan 0.000 0.443 65 S N -0.801 114.841 115.700 -0.096 0.000 2.382 65 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 65 S C 2.293 176.957 174.600 0.108 0.000 1.027 65 S CA 1.982 60.289 58.200 0.177 0.000 0.991 65 S CB -0.422 62.887 63.200 0.182 0.000 0.823 65 S HN 0.615 nan 8.310 nan 0.000 0.469 66 S N 0.504 116.218 115.700 0.024 0.000 2.387 66 S HA -0.075 4.395 4.470 -0.000 0.000 0.226 66 S C 1.482 176.077 174.600 -0.007 0.000 1.026 66 S CA 1.346 59.550 58.200 0.007 0.000 0.972 66 S CB -0.637 62.552 63.200 -0.018 0.000 0.814 66 S HN 0.593 nan 8.310 nan 0.000 0.477 67 D N -0.253 120.120 120.400 -0.046 0.000 2.183 67 D HA -0.015 4.625 4.640 -0.000 0.000 0.203 67 D C 0.996 177.205 176.300 -0.152 0.000 0.969 67 D CA 1.035 54.958 54.000 -0.128 0.000 0.842 67 D CB -0.187 40.475 40.800 -0.229 0.000 0.957 67 D HN 0.527 nan 8.370 nan 0.000 0.484 68 Y N 0.118 120.429 120.300 0.018 0.000 2.462 68 Y HA 0.153 4.703 4.550 -0.000 0.000 0.261 68 Y C 0.610 176.549 175.900 0.065 0.000 1.146 68 Y CA -0.667 57.483 58.100 0.084 0.000 1.283 68 Y CB 0.169 38.738 38.460 0.182 0.000 1.090 68 Y HN -0.127 nan 8.280 nan 0.000 0.526 69 L N 0.940 122.264 121.223 0.168 0.000 2.667 69 L HA 0.103 4.443 4.340 -0.000 0.000 0.278 69 L C 1.313 178.211 176.870 0.047 0.000 1.217 69 L CA 1.278 56.172 54.840 0.091 0.000 0.935 69 L CB -0.217 41.865 42.059 0.040 0.000 1.193 69 L HN 0.536 nan 8.230 nan 0.000 0.493 70 G N 2.857 111.662 108.800 0.008 0.000 2.184 70 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 70 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 70 G C 0.601 175.451 174.900 -0.083 0.000 0.975 70 G CA 0.584 45.649 45.100 -0.058 0.000 0.642 70 G HN 0.623 nan 8.290 nan 0.000 0.536 71 K N -0.792 119.616 120.400 0.014 0.000 2.098 71 K HA 0.485 4.804 4.320 -0.000 0.000 0.257 71 K C -0.466 176.143 176.600 0.015 0.000 0.999 71 K CA -0.597 55.754 56.287 0.108 0.000 0.924 71 K CB 0.841 33.484 32.500 0.238 0.000 1.028 71 K HN 0.179 nan 8.250 nan 0.000 0.466 72 W N 1.516 122.907 121.300 0.152 0.000 2.469 72 W HA 0.378 5.038 4.660 -0.000 0.000 0.320 72 W C -0.312 176.284 176.519 0.129 0.000 1.086 72 W CA -0.619 56.791 57.345 0.108 0.000 1.211 72 W CB 1.316 30.825 29.460 0.081 0.000 1.298 72 W HN 0.222 nan 8.180 nan 0.000 0.525 73 V N 0.282 120.350 119.914 0.257 0.000 2.914 73 V HA 0.645 4.765 4.120 -0.000 0.000 0.314 73 V C -0.945 175.220 176.094 0.119 0.000 1.084 73 V CA -1.780 60.610 62.300 0.151 0.000 0.963 73 V CB 1.867 33.526 31.823 -0.273 0.000 1.025 73 V HN 0.537 nan 8.190 nan 0.000 0.432 74 K N 2.528 123.042 120.400 0.191 0.000 2.425 74 K HA 0.765 5.085 4.320 -0.000 0.000 0.259 74 K C -1.631 175.066 176.600 0.163 0.000 0.978 74 K CA -0.507 55.870 56.287 0.149 0.000 0.883 74 K CB 1.781 34.362 32.500 0.135 0.000 1.110 74 K HN 0.764 nan 8.250 nan 0.000 0.436 75 V N 4.311 124.285 119.914 0.099 0.000 2.604 75 V HA 0.520 4.640 4.120 -0.000 0.000 0.305 75 V C -0.439 175.723 176.094 0.114 0.000 1.043 75 V CA -0.988 61.380 62.300 0.112 0.000 0.888 75 V CB 1.647 33.491 31.823 0.035 0.000 0.995 75 V HN 0.764 nan 8.190 nan 0.000 0.429 76 R N 2.061 122.630 120.500 0.115 0.000 2.637 76 R HA 0.825 5.165 4.340 -0.000 0.000 0.291 76 R C -0.245 176.110 176.300 0.092 0.000 0.963 76 R CA 0.004 56.152 56.100 0.080 0.000 0.901 76 R CB 2.108 32.447 30.300 0.065 0.000 1.160 76 R HN 1.013 nan 8.270 nan 0.000 0.457 77 G N 1.214 110.056 108.800 0.071 0.000 2.488 77 G HA2 0.290 4.250 3.960 -0.000 0.000 0.301 77 G HA3 0.290 4.250 3.960 -0.000 0.000 0.301 77 G C -1.716 173.214 174.900 0.050 0.000 1.339 77 G CA -0.630 44.514 45.100 0.073 0.000 0.803 77 G HN 0.408 nan 8.290 nan 0.000 0.482 78 V N 1.608 121.551 119.914 0.048 0.000 2.461 78 V HA 0.313 4.433 4.120 -0.000 0.000 0.275 78 V C 0.288 176.406 176.094 0.040 0.000 1.047 78 V CA -0.773 61.547 62.300 0.033 0.000 0.955 78 V CB 1.255 33.094 31.823 0.028 0.000 0.988 78 V HN 0.490 nan 8.190 nan 0.000 0.471 79 I N 6.041 126.625 120.570 0.024 0.000 2.533 79 I HA 0.064 4.234 4.170 -0.000 0.000 0.284 79 I C 1.039 177.173 176.117 0.028 0.000 1.109 79 I CA 0.556 61.873 61.300 0.029 0.000 1.412 79 I CB 1.289 39.287 38.000 -0.004 0.000 1.396 79 I HN 0.612 nan 8.210 nan 0.000 0.543 80 V N 1.522 121.461 119.914 0.042 0.000 3.604 80 V HA 0.405 4.525 4.120 -0.000 0.000 0.277 80 V C 0.156 176.269 176.094 0.032 0.000 1.399 80 V CA 0.134 62.454 62.300 0.033 0.000 1.034 80 V CB 0.502 32.347 31.823 0.036 0.000 0.824 80 V HN 0.717 nan 8.190 nan 0.000 0.439 81 D N -0.663 119.762 120.400 0.043 0.000 2.837 81 D HA 0.641 5.281 4.640 -0.000 0.000 0.220 81 D C -1.422 174.908 176.300 0.050 0.000 1.236 81 D CA -0.235 53.790 54.000 0.041 0.000 0.838 81 D CB 2.294 43.123 40.800 0.049 0.000 1.647 81 D HN 0.224 nan 8.370 nan 0.000 0.486 82 I N 2.714 123.304 120.570 0.033 0.000 2.512 82 I HA 0.505 4.675 4.170 -0.000 0.000 0.287 82 I C -0.498 175.651 176.117 0.053 0.000 1.069 82 I CA -0.630 60.688 61.300 0.030 0.000 1.056 82 I CB 1.997 39.976 38.000 -0.035 0.000 1.229 82 I HN 0.169 nan 8.210 nan 0.000 0.429 83 R N 4.073 124.636 120.500 0.105 0.000 2.604 83 R HA 0.502 4.842 4.340 -0.000 0.000 0.281 83 R C -0.949 175.448 176.300 0.162 0.000 1.020 83 R CA -0.915 55.243 56.100 0.097 0.000 0.899 83 R CB 2.900 33.231 30.300 0.053 0.000 1.205 83 R HN 0.545 nan 8.270 nan 0.000 0.450 84 R N 2.654 123.215 120.500 0.100 0.000 2.349 84 R HA 0.336 4.676 4.340 -0.000 0.000 0.299 84 R C -0.850 175.294 176.300 -0.259 0.000 1.027 84 R CA -0.346 55.712 56.100 -0.071 0.000 0.958 84 R CB 0.860 31.143 30.300 -0.028 0.000 1.047 84 R HN 0.343 nan 8.270 nan 0.000 0.468 85 K N 1.915 121.997 120.400 -0.530 0.000 2.375 85 K HA 0.267 4.587 4.320 -0.000 0.000 0.249 85 K C -0.923 175.394 176.600 -0.472 0.000 0.942 85 K CA -0.793 55.145 56.287 -0.581 0.000 0.806 85 K CB 2.388 34.319 32.500 -0.949 0.000 1.227 85 K HN 0.616 nan 8.250 nan 0.000 0.430 86 S N 0.536 116.118 115.700 -0.198 0.000 2.549 86 S HA 0.300 4.770 4.470 -0.000 0.000 0.279 86 S C 0.346 175.009 174.600 0.105 0.000 1.321 86 S CA -0.463 57.716 58.200 -0.036 0.000 1.054 86 S CB 1.013 64.210 63.200 -0.004 0.000 0.899 86 S HN 0.698 nan 8.310 nan 0.000 0.497 87 G N 1.482 110.386 108.800 0.173 0.000 2.552 87 G HA2 0.670 4.630 3.960 -0.000 0.000 0.324 87 G HA3 0.670 4.630 3.960 -0.000 0.000 0.324 87 G C -0.457 174.520 174.900 0.128 0.000 1.217 87 G CA -0.940 44.305 45.100 0.242 0.000 0.989 87 G HN 0.654 nan 8.290 nan 0.000 0.490 88 I N 0.429 121.054 120.570 0.091 0.000 2.612 88 I HA 0.408 4.578 4.170 -0.000 0.000 0.295 88 I C 1.115 177.256 176.117 0.041 0.000 1.011 88 I CA 0.127 61.457 61.300 0.051 0.000 1.326 88 I CB 1.559 39.574 38.000 0.026 0.000 1.427 88 I HN 0.822 nan 8.210 nan 0.000 0.537 89 A N 4.569 127.409 122.820 0.032 0.000 2.519 89 A HA -0.043 4.277 4.320 -0.000 0.000 0.297 89 A C 1.329 178.933 177.584 0.033 0.000 1.472 89 A CA 0.704 52.757 52.037 0.026 0.000 0.739 89 A CB -1.992 17.018 19.000 0.016 0.000 1.096 89 A HN 1.895 nan 8.150 nan 0.000 0.414 90 G N -1.450 107.376 108.800 0.044 0.000 2.196 90 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.268 90 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.268 90 G C 0.860 175.808 174.900 0.079 0.000 0.975 90 G CA 1.635 46.769 45.100 0.056 0.000 0.648 90 G HN 2.626 nan 8.290 nan 0.000 0.538 91 S N -0.485 115.258 115.700 0.073 0.000 2.738 91 S HA 0.880 5.350 4.470 -0.000 0.000 0.284 91 S C -0.286 174.398 174.600 0.141 0.000 1.146 91 S CA -0.058 58.175 58.200 0.055 0.000 0.997 91 S CB 1.814 65.023 63.200 0.015 0.000 1.081 91 S HN 1.662 nan 8.310 nan 0.000 0.553 92 Y N -2.074 118.236 120.300 0.016 0.000 2.597 92 Y HA 0.805 5.355 4.550 -0.000 0.000 0.340 92 Y C -1.009 174.842 175.900 -0.082 0.000 1.097 92 Y CA -1.715 56.330 58.100 -0.092 0.000 1.037 92 Y CB 0.605 38.931 38.460 -0.223 0.000 1.305 92 Y HN 0.959 nan 8.280 nan 0.000 0.463 93 Y N -0.739 119.437 120.300 -0.205 0.000 2.744 93 Y HA 0.863 5.413 4.550 -0.000 0.000 0.330 93 Y C -2.359 173.294 175.900 -0.412 0.000 1.263 93 Y CA -2.668 55.265 58.100 -0.279 0.000 1.065 93 Y CB 1.357 39.777 38.460 -0.067 0.000 1.306 93 Y HN 0.532 nan 8.280 nan 0.000 0.459 94 F N 1.605 121.716 119.950 0.268 0.000 2.563 94 F HA 0.674 5.201 4.527 -0.000 0.000 0.316 94 F C -0.774 175.217 175.800 0.318 0.000 1.076 94 F CA -1.059 57.031 58.000 0.149 0.000 0.921 94 F CB 2.043 41.102 39.000 0.098 0.000 1.209 94 F HN 0.233 nan 8.300 nan 0.000 0.462 95 I N 3.302 124.106 120.570 0.389 0.000 2.406 95 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 95 I C -0.785 175.511 176.117 0.298 0.000 0.999 95 I CA -0.753 60.759 61.300 0.353 0.000 1.124 95 I CB 1.629 39.780 38.000 0.251 0.000 1.289 95 I HN 0.245 nan 8.210 nan 0.000 0.441 96 V N 6.262 126.392 119.914 0.360 0.000 2.444 96 V HA 0.475 4.595 4.120 -0.000 0.000 0.294 96 V C 0.272 176.562 176.094 0.327 0.000 1.022 96 V CA -0.295 62.179 62.300 0.291 0.000 0.850 96 V CB 2.138 34.148 31.823 0.310 0.000 0.992 96 V HN 0.842 nan 8.190 nan 0.000 0.426 100 D N 0.752 121.191 120.400 0.065 0.000 2.458 100 D HA -0.039 4.601 4.640 -0.000 0.000 0.243 100 D C 0.880 177.214 176.300 0.058 0.000 1.146 100 D CA 0.310 54.352 54.000 0.070 0.000 0.877 100 D CB 1.173 42.013 40.800 0.066 0.000 1.176 100 D HN 0.618 nan 8.370 nan 0.000 0.461 101 E N 1.912 122.148 120.200 0.060 0.000 2.171 101 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 101 E C 0.709 177.332 176.600 0.039 0.000 0.997 101 E CA 1.305 57.733 56.400 0.047 0.000 0.810 101 E CB 0.205 29.933 29.700 0.047 0.000 0.738 101 E HN 0.625 nan 8.360 nan 0.000 0.467 102 Q N -0.645 119.180 119.800 0.041 0.000 2.155 102 Q HA 0.167 4.507 4.340 -0.000 0.000 0.220 102 Q C -0.481 175.540 176.000 0.034 0.000 0.819 102 Q CA -0.240 55.584 55.803 0.034 0.000 1.032 102 Q CB 0.860 29.618 28.738 0.034 0.000 1.151 102 Q HN 0.170 nan 8.270 nan 0.000 0.487 103 N N 1.014 119.735 118.700 0.036 0.000 2.725 103 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 103 N C 0.404 175.935 175.510 0.034 0.000 1.103 103 N CA 0.703 53.773 53.050 0.033 0.000 0.707 103 N CB -0.486 38.017 38.487 0.027 0.000 1.043 103 N HN 0.312 nan 8.380 nan 0.000 0.553 104 K N -0.303 120.121 120.400 0.040 0.000 2.442 104 K HA 0.008 4.328 4.320 -0.000 0.000 0.198 104 K C 1.001 177.625 176.600 0.039 0.000 1.042 104 K CA 0.687 56.998 56.287 0.040 0.000 0.958 104 K CB 0.309 32.838 32.500 0.048 0.000 0.766 104 K HN 0.386 nan 8.250 nan 0.000 0.474 105 T N -0.413 114.165 114.554 0.040 0.000 2.900 105 T HA 0.200 4.550 4.350 -0.000 0.000 0.303 105 T C -0.492 174.225 174.700 0.029 0.000 1.142 105 T CA -0.729 61.391 62.100 0.033 0.000 1.007 105 T CB 1.693 70.583 68.868 0.036 0.000 1.156 105 T HN -0.141 nan 8.240 nan 0.000 0.490 106 D N 1.732 122.145 120.400 0.022 0.000 2.350 106 D HA 0.136 4.776 4.640 -0.000 0.000 0.213 106 D C 0.259 176.568 176.300 0.015 0.000 1.031 106 D CA 0.379 54.390 54.000 0.019 0.000 0.861 106 D CB 0.503 41.312 40.800 0.015 0.000 0.926 106 D HN 0.435 nan 8.370 nan 0.000 0.520 107 K N 1.431 121.838 120.400 0.013 0.000 2.270 107 K HA 0.216 4.536 4.320 -0.000 0.000 0.276 107 K C 0.389 176.993 176.600 0.006 0.000 1.023 107 K CA -0.348 55.940 56.287 0.002 0.000 0.955 107 K CB 1.112 33.606 32.500 -0.009 0.000 0.975 107 K HN -0.258 nan 8.250 nan 0.000 0.471 108 R N 1.643 122.142 120.500 -0.003 0.000 2.668 108 R HA 0.427 4.767 4.340 -0.000 0.000 0.279 108 R C -0.654 175.631 176.300 -0.026 0.000 0.976 108 R CA -1.170 54.934 56.100 0.007 0.000 0.978 108 R CB 0.524 30.834 30.300 0.016 0.000 1.133 108 R HN 0.382 nan 8.270 nan 0.000 0.484 109 L N 0.799 122.012 121.223 -0.016 0.000 2.322 109 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 109 L C -0.319 176.474 176.870 -0.128 0.000 1.014 109 L CA -0.010 54.760 54.840 -0.117 0.000 0.815 109 L CB 1.809 43.799 42.059 -0.116 0.000 1.247 109 L HN 0.825 nan 8.230 nan 0.000 0.421 110 T N 0.931 115.342 114.554 -0.239 0.000 2.918 110 T HA 0.731 5.081 4.350 -0.000 0.000 0.286 110 T C -0.574 173.909 174.700 -0.361 0.000 1.026 110 T CA -0.460 61.570 62.100 -0.116 0.000 1.031 110 T CB 1.086 69.934 68.868 -0.034 0.000 1.046 110 T HN 0.253 nan 8.240 nan 0.000 0.479 111 F N 1.517 121.481 119.950 0.024 0.000 2.540 111 F HA 0.505 5.032 4.527 -0.000 0.000 0.317 111 F C 0.202 176.018 175.800 0.027 0.000 1.104 111 F CA -1.113 56.856 58.000 -0.051 0.000 0.913 111 F CB 2.048 41.026 39.000 -0.036 0.000 1.170 111 F HN 0.584 nan 8.300 nan 0.000 0.450 112 N N 3.445 122.181 118.700 0.061 0.000 2.501 112 N HA 0.309 5.049 4.740 -0.000 0.000 0.245 112 N C -1.638 173.928 175.510 0.093 0.000 0.974 112 N CA -0.283 52.849 53.050 0.138 0.000 0.941 112 N CB 0.269 38.750 38.487 -0.010 0.000 1.122 112 N HN 0.316 nan 8.380 nan 0.000 0.507 113 F N 0.957 121.057 119.950 0.251 0.000 2.404 113 F HA 0.498 5.025 4.527 -0.000 0.000 0.339 113 F C 1.566 177.508 175.800 0.237 0.000 1.105 113 F CA -0.482 57.641 58.000 0.204 0.000 1.087 113 F CB 1.420 40.544 39.000 0.207 0.000 1.143 113 F HN 0.369 nan 8.300 nan 0.000 0.491 114 G N 0.532 109.487 108.800 0.258 0.000 2.572 114 G HA2 0.301 4.261 3.960 -0.000 0.000 0.261 114 G HA3 0.301 4.261 3.960 -0.000 0.000 0.261 114 G C 0.783 175.759 174.900 0.127 0.000 1.197 114 G CA -0.108 45.109 45.100 0.196 0.000 0.870 114 G HN 0.752 nan 8.290 nan 0.000 0.548 115 S N -0.505 115.196 115.700 0.000 0.000 2.419 115 S HA -0.240 4.230 4.470 -0.000 0.000 0.235 115 S C 1.850 176.511 174.600 0.101 0.000 1.019 115 S CA 1.910 60.030 58.200 -0.133 0.000 0.982 115 S CB -0.732 61.951 63.200 -0.862 0.000 0.789 115 S HN 0.915 nan 8.310 nan 0.000 0.490 116 H N 0.268 119.384 119.070 0.076 0.000 2.518 116 H HA 0.220 4.776 4.556 -0.000 0.000 0.289 116 H C 1.387 176.800 175.328 0.141 0.000 1.051 116 H CA 1.145 57.252 56.048 0.098 0.000 1.280 116 H CB -0.370 29.435 29.762 0.071 0.000 1.380 116 H HN 0.367 nan 8.280 nan 0.000 0.566 117 N N 0.526 119.080 118.700 -0.243 0.000 2.380 117 N HA 0.007 4.746 4.740 -0.000 0.000 0.255 117 N C 1.011 176.478 175.510 -0.072 0.000 1.158 117 N CA 0.447 53.433 53.050 -0.106 0.000 0.878 117 N CB 0.130 38.587 38.487 -0.049 0.000 1.138 117 N HN 0.502 nan 8.380 nan 0.000 0.509 118 S N -1.360 114.351 115.700 0.018 0.000 2.419 118 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 118 S C 2.015 176.479 174.600 -0.227 0.000 1.016 118 S CA 0.850 58.976 58.200 -0.124 0.000 0.974 118 S CB -0.146 63.193 63.200 0.232 0.000 0.786 118 S HN 0.257 nan 8.310 nan 0.000 0.492 119 A N 2.289 125.040 122.820 -0.115 0.000 1.902 119 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 119 A C 1.974 179.448 177.584 -0.184 0.000 1.181 119 A CA 1.725 53.691 52.037 -0.117 0.000 0.623 119 A CB -0.931 18.037 19.000 -0.053 0.000 0.818 119 A HN 0.491 nan 8.150 nan 0.000 0.443 120 D N -0.324 119.954 120.400 -0.203 0.000 2.117 120 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 120 D C 2.065 178.107 176.300 -0.430 0.000 0.987 120 D CA 1.444 55.296 54.000 -0.247 0.000 0.829 120 D CB -0.382 40.315 40.800 -0.173 0.000 0.961 120 D HN 0.213 nan 8.370 nan 0.000 0.460 121 V N 1.073 120.589 119.914 -0.663 0.000 2.343 121 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 121 V C 2.024 177.806 176.094 -0.521 0.000 1.051 121 V CA 1.531 63.346 62.300 -0.808 0.000 1.036 121 V CB -0.505 30.582 31.823 -1.227 0.000 0.654 121 V HN 0.226 nan 8.190 nan 0.000 0.451 122 E N 0.330 120.275 120.200 -0.424 0.000 2.409 122 E HA -0.061 4.289 4.350 -0.000 0.000 0.198 122 E C 2.032 178.516 176.600 -0.194 0.000 1.024 122 E CA 0.931 57.169 56.400 -0.269 0.000 0.861 122 E CB -0.167 29.414 29.700 -0.199 0.000 0.788 122 E HN 0.624 nan 8.360 nan 0.000 0.521 123 A N 0.561 123.260 122.820 -0.202 0.000 2.195 123 A HA 0.129 4.449 4.320 -0.000 0.000 0.210 123 A C 1.042 178.539 177.584 -0.144 0.000 1.165 123 A CA -0.073 51.877 52.037 -0.146 0.000 0.806 123 A CB 0.066 18.990 19.000 -0.126 0.000 0.847 123 A HN 0.034 nan 8.150 nan 0.000 0.482 124 L N -0.764 120.348 121.223 -0.186 0.000 2.475 124 L HA 0.406 4.746 4.340 -0.000 0.000 0.250 124 L C 0.498 177.300 176.870 -0.113 0.000 1.224 124 L CA -0.204 54.544 54.840 -0.153 0.000 0.821 124 L CB 0.824 42.770 42.059 -0.189 0.000 1.141 124 L HN 0.134 nan 8.230 nan 0.000 0.494 125 S N 0.376 116.026 115.700 -0.084 0.000 2.689 125 S HA 0.284 4.754 4.470 -0.000 0.000 0.274 125 S C -0.839 173.736 174.600 -0.041 0.000 1.176 125 S CA -0.871 57.293 58.200 -0.060 0.000 1.014 125 S CB 0.595 63.764 63.200 -0.052 0.000 1.071 125 S HN 0.540 nan 8.310 nan 0.000 0.478 126 N N 2.031 120.712 118.700 -0.033 0.000 2.412 126 N HA 0.202 4.942 4.740 -0.000 0.000 0.258 126 N C 1.303 176.806 175.510 -0.012 0.000 1.236 126 N CA 1.873 54.914 53.050 -0.016 0.000 0.882 126 N CB 0.834 39.315 38.487 -0.010 0.000 1.066 126 N HN 1.134 nan 8.380 nan 0.000 0.465 127 G N 0.597 109.395 108.800 -0.004 0.000 2.195 127 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 127 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 127 G C -0.078 174.819 174.900 -0.004 0.000 0.984 127 G CA 0.186 45.285 45.100 -0.002 0.000 0.633 127 G HN 0.582 nan 8.290 nan 0.000 0.525 128 S N -0.362 115.332 115.700 -0.010 0.000 2.537 128 S HA 0.670 5.140 4.470 -0.000 0.000 0.301 128 S C 0.506 175.100 174.600 -0.011 0.000 1.092 128 S CA -0.461 57.732 58.200 -0.013 0.000 1.048 128 S CB 2.462 65.648 63.200 -0.023 0.000 1.053 128 S HN 0.690 nan 8.310 nan 0.000 0.501 129 V N 2.218 122.128 119.914 -0.007 0.000 2.843 129 V HA 0.553 4.673 4.120 -0.000 0.000 0.305 129 V C 0.494 176.578 176.094 -0.017 0.000 1.065 129 V CA 0.146 62.445 62.300 -0.003 0.000 1.116 129 V CB 0.671 32.496 31.823 0.004 0.000 0.968 129 V HN 1.011 nan 8.190 nan 0.000 0.487 130 A N 3.400 126.209 122.820 -0.019 0.000 2.587 130 A HA 0.809 5.129 4.320 -0.000 0.000 0.293 130 A C -0.489 177.073 177.584 -0.036 0.000 1.087 130 A CA -0.595 51.417 52.037 -0.041 0.000 0.692 130 A CB 2.057 21.013 19.000 -0.073 0.000 1.291 130 A HN 0.668 nan 8.150 nan 0.000 0.407 131 T N 1.687 116.215 114.554 -0.044 0.000 2.809 131 T HA 0.631 4.981 4.350 -0.000 0.000 0.284 131 T C -0.610 174.050 174.700 -0.066 0.000 0.992 131 T CA 0.059 62.141 62.100 -0.030 0.000 0.957 131 T CB 0.285 69.151 68.868 -0.004 0.000 0.942 131 T HN 0.444 nan 8.240 nan 0.000 0.439 132 I N 2.643 123.151 120.570 -0.102 0.000 2.498 132 I HA 0.484 4.654 4.170 -0.000 0.000 0.290 132 I C -0.421 175.686 176.117 -0.016 0.000 1.032 132 I CA -1.278 59.922 61.300 -0.167 0.000 1.073 132 I CB 2.187 39.810 38.000 -0.628 0.000 1.251 132 I HN 0.248 nan 8.210 nan 0.000 0.426 133 V N 4.289 124.225 119.914 0.037 0.000 2.539 133 V HA 0.853 4.973 4.120 -0.000 0.000 0.292 133 V C 0.498 176.724 176.094 0.220 0.000 1.045 133 V CA -0.105 62.278 62.300 0.138 0.000 0.945 133 V CB 1.449 33.341 31.823 0.114 0.000 0.993 133 V HN 0.987 nan 8.190 nan 0.000 0.464 134 G N 3.114 112.089 108.800 0.292 0.000 2.677 134 G HA2 0.560 4.520 3.960 -0.000 0.000 0.291 134 G HA3 0.560 4.520 3.960 -0.000 0.000 0.291 134 G C -1.812 173.078 174.900 -0.017 0.000 1.435 134 G CA -0.528 44.687 45.100 0.193 0.000 0.826 134 G HN 0.568 nan 8.290 nan 0.000 0.491 135 Q N 0.038 119.578 119.800 -0.433 0.000 2.312 135 Q HA 0.599 4.939 4.340 -0.000 0.000 0.263 135 Q C -0.861 174.898 176.000 -0.403 0.000 0.995 135 Q CA -0.674 54.687 55.803 -0.736 0.000 0.853 135 Q CB 2.255 30.139 28.738 -1.424 0.000 1.300 135 Q HN 0.361 nan 8.270 nan 0.000 0.448 136 V N 4.727 124.517 119.914 -0.205 0.000 2.432 136 V HA 0.224 4.344 4.120 -0.000 0.000 0.271 136 V C 0.051 176.211 176.094 0.110 0.000 1.046 136 V CA -0.052 62.221 62.300 -0.046 0.000 0.945 136 V CB 0.619 32.505 31.823 0.105 0.000 0.992 136 V HN 0.803 nan 8.190 nan 0.000 0.471 137 H N 2.208 121.209 119.070 -0.114 0.000 2.748 137 H HA 0.388 4.944 4.556 -0.000 0.000 0.315 137 H C -0.259 175.045 175.328 -0.041 0.000 1.429 137 H CA -1.074 54.920 56.048 -0.089 0.000 1.444 137 H CB 1.280 30.977 29.762 -0.108 0.000 1.827 137 H HN 0.506 nan 8.280 nan 0.000 0.754 138 Q N 1.167 121.012 119.800 0.076 0.000 2.337 138 Q HA 0.116 4.456 4.340 -0.000 0.000 0.270 138 Q C -1.279 174.748 176.000 0.044 0.000 1.002 138 Q CA -0.103 55.728 55.803 0.047 0.000 0.888 138 Q CB 0.568 29.313 28.738 0.011 0.000 1.222 138 Q HN 0.255 nan 8.270 nan 0.000 0.400 139 V N 5.807 125.753 119.914 0.054 0.000 2.364 139 V HA 0.334 4.454 4.120 -0.000 0.000 0.272 139 V C -0.207 175.902 176.094 0.025 0.000 1.036 139 V CA -0.321 61.998 62.300 0.031 0.000 0.880 139 V CB 0.990 32.854 31.823 0.068 0.000 0.991 139 V HN 0.779 nan 8.190 nan 0.000 0.460 140 Q N 2.556 122.359 119.800 0.005 0.000 2.389 140 Q HA 0.378 4.718 4.340 -0.000 0.000 0.277 140 Q C -0.772 175.224 176.000 -0.006 0.000 1.082 140 Q CA -0.853 54.951 55.803 0.002 0.000 0.810 140 Q CB 2.465 31.203 28.738 -0.000 0.000 1.374 140 Q HN 0.790 nan 8.270 nan 0.000 0.422 141 D N 0.476 120.874 120.400 -0.003 0.000 2.870 141 D HA -0.156 4.484 4.640 -0.000 0.000 0.228 141 D C -0.573 175.721 176.300 -0.010 0.000 1.147 141 D CA 1.683 55.679 54.000 -0.006 0.000 0.757 141 D CB -0.963 39.833 40.800 -0.008 0.000 1.091 141 D HN 0.459 nan 8.370 nan 0.000 0.429 142 S N -2.149 113.545 115.700 -0.010 0.000 2.627 142 S HA 0.476 4.946 4.470 -0.000 0.000 0.268 142 S C 0.473 175.068 174.600 -0.009 0.000 1.130 142 S CA 0.251 58.440 58.200 -0.019 0.000 0.819 142 S CB 1.495 64.673 63.200 -0.037 0.000 1.100 142 S HN 0.128 nan 8.310 nan 0.000 0.465 143 T N 0.125 114.669 114.554 -0.015 0.000 3.040 143 T HA 0.488 4.838 4.350 -0.000 0.000 0.266 143 T C 0.230 174.913 174.700 -0.028 0.000 1.005 143 T CA -0.001 62.107 62.100 0.014 0.000 0.906 143 T CB -0.430 68.450 68.868 0.020 0.000 1.082 143 T HN 0.457 nan 8.240 nan 0.000 0.531 144 I N 3.185 123.677 120.570 -0.129 0.000 2.498 144 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 144 I C -2.504 173.403 176.117 -0.349 0.000 1.032 144 I CA -2.874 58.247 61.300 -0.297 0.000 1.073 144 I CB 2.685 40.559 38.000 -0.209 0.000 1.251 144 I HN -0.043 nan 8.210 nan 0.000 0.426 145 P HA 0.187 nan 4.420 nan 0.000 0.277 145 P C -0.763 176.341 177.300 -0.327 0.000 1.240 145 P CA -0.272 62.584 63.100 -0.407 0.000 0.798 145 P CB 0.834 32.230 31.700 -0.506 0.000 0.979 146 T N 2.753 117.148 114.554 -0.264 0.000 2.770 146 T HA 0.368 4.718 4.350 -0.000 0.000 0.297 146 T C 0.397 174.901 174.700 -0.327 0.000 0.997 146 T CA -0.440 61.495 62.100 -0.275 0.000 0.949 146 T CB -0.027 68.734 68.868 -0.179 0.000 0.941 146 T HN 0.185 nan 8.240 nan 0.000 0.457 147 L N 3.523 124.473 121.223 -0.454 0.000 2.461 147 L HA 0.275 4.615 4.340 -0.000 0.000 0.272 147 L C 0.724 177.384 176.870 -0.349 0.000 1.197 147 L CA -0.497 54.092 54.840 -0.419 0.000 0.836 147 L CB 0.353 42.124 42.059 -0.480 0.000 1.105 147 L HN 0.412 nan 8.230 nan 0.000 0.477 148 Q N 1.519 121.055 119.800 -0.440 0.000 2.306 148 Q HA 0.275 4.615 4.340 -0.000 0.000 0.269 148 Q C -0.229 175.585 176.000 -0.309 0.000 1.053 148 Q CA -0.894 54.630 55.803 -0.465 0.000 0.879 148 Q CB 1.141 29.312 28.738 -0.945 0.000 1.344 148 Q HN 0.520 nan 8.270 nan 0.000 0.464 149 N N -0.267 118.332 118.700 -0.167 0.000 2.698 149 N HA -0.150 4.590 4.740 -0.000 0.000 0.258 149 N C -2.490 173.063 175.510 0.072 0.000 0.978 149 N CA 0.477 53.550 53.050 0.037 0.000 0.777 149 N CB -1.359 37.242 38.487 0.190 0.000 0.907 149 N HN 0.319 nan 8.380 nan 0.000 0.543 150 P HA 0.307 nan 4.420 nan 0.000 0.276 150 P C -0.043 177.208 177.300 -0.082 0.000 1.261 150 P CA -0.074 62.892 63.100 -0.223 0.000 0.800 150 P CB 1.109 32.357 31.700 -0.753 0.000 1.066 151 K N 0.279 120.699 120.400 0.032 0.000 2.553 151 K HA 0.348 4.668 4.320 -0.000 0.000 0.250 151 K C -1.490 175.161 176.600 0.085 0.000 0.953 151 K CA -0.726 55.628 56.287 0.112 0.000 0.800 151 K CB 1.953 34.490 32.500 0.062 0.000 1.243 151 K HN 0.118 nan 8.250 nan 0.000 0.435 152 V N 4.380 124.353 119.914 0.099 0.000 2.583 152 V HA 0.270 4.390 4.120 -0.000 0.000 0.287 152 V C 0.454 176.545 176.094 -0.005 0.000 1.051 152 V CA -0.423 61.888 62.300 0.017 0.000 1.010 152 V CB 1.050 32.858 31.823 -0.025 0.000 0.988 152 V HN 0.577 nan 8.190 nan 0.000 0.478 153 V N 0.000 119.904 119.914 -0.017 0.000 2.409 153 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 153 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 153 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 153 V HN 0.000 nan 8.190 nan 0.000 0.556