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 3phf_1_T DATA FIRST_RESID 24 DATA SEQUENCE WAYPccHVTQ LRAQHLLALE NISDIYLVSN QTcDGFSLAS LNSPKNGSNQ DATA SEQUENCE LVISRcANGL NVVSFFISIL KRSSSALTGH LRELLTTLET LYGSFSVEDL DATA SEQUENCE FGANLNRY 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 24 W HA 0.000 nan 4.660 nan 0.000 0.303 24 W C 0.000 176.609 176.519 0.150 0.000 1.175 24 W CA 0.000 57.399 57.345 0.089 0.000 1.226 24 W CB 0.000 29.494 29.460 0.057 0.000 1.126 25 A N 1.770 124.882 122.820 0.487 0.000 2.570 25 A HA 0.074 4.394 4.320 -0.000 0.000 0.274 25 A C -1.081 176.675 177.584 0.286 0.000 0.943 25 A CA 1.124 53.356 52.037 0.325 0.000 0.983 25 A CB -0.911 18.321 19.000 0.387 0.000 0.802 25 A HN 0.547 nan 8.150 nan 0.000 0.456 26 Y N 3.257 123.584 120.300 0.045 0.000 2.528 26 Y HA 0.517 5.067 4.550 -0.000 0.000 0.335 26 Y C -1.582 174.328 175.900 0.017 0.000 1.093 26 Y CA -2.091 56.019 58.100 0.015 0.000 1.134 26 Y CB 1.735 40.195 38.460 0.001 0.000 1.253 26 Y HN 0.592 nan 8.280 nan 0.000 0.478 27 P HA 0.039 nan 4.420 nan 0.000 0.262 27 P C -0.777 176.553 177.300 0.050 0.000 1.199 27 P CA 0.207 63.296 63.100 -0.019 0.000 0.763 27 P CB 0.173 31.803 31.700 -0.117 0.000 0.790 28 c N 3.501 122.128 118.600 0.044 0.000 2.352 28 c HA 0.775 5.345 4.570 -0.000 0.000 0.387 28 c C 1.073 175.113 174.090 -0.082 0.000 1.294 28 c CA -0.024 56.264 56.329 -0.068 0.000 2.137 28 c CB 0.896 43.316 42.510 -0.150 0.000 2.146 28 c HN 0.927 nan 8.230 nan 0.000 0.559 29 c N -1.452 117.009 118.600 -0.232 0.000 3.233 29 c HA 0.597 5.167 4.570 -0.000 0.000 0.358 29 c C -0.843 173.219 174.090 -0.047 0.000 1.461 29 c CA -0.691 55.602 56.329 -0.059 0.000 1.180 29 c CB 0.633 43.144 42.510 0.001 0.000 1.604 29 c HN 0.984 nan 8.230 nan 0.000 0.437 30 H N -0.883 118.171 119.070 -0.027 0.000 2.858 30 H HA 0.911 5.467 4.556 -0.000 0.000 0.318 30 H C -0.901 174.402 175.328 -0.042 0.000 1.419 30 H CA 0.164 56.200 56.048 -0.019 0.000 1.373 30 H CB 2.146 31.937 29.762 0.048 0.000 1.915 30 H HN 1.001 nan 8.280 nan 0.000 0.704 31 V N -1.137 118.721 119.914 -0.093 0.000 3.258 31 V HA 0.588 4.708 4.120 -0.000 0.000 0.299 31 V C -1.106 174.981 176.094 -0.012 0.000 1.376 31 V CA -0.900 61.367 62.300 -0.055 0.000 1.063 31 V CB 1.704 33.449 31.823 -0.131 0.000 1.103 31 V HN 0.929 nan 8.190 nan 0.000 0.451 32 T N 0.140 114.685 114.554 -0.016 0.000 3.393 32 T HA 0.323 4.673 4.350 -0.000 0.000 0.359 32 T C -0.958 173.724 174.700 -0.031 0.000 1.380 32 T CA -0.789 61.306 62.100 -0.009 0.000 1.132 32 T CB 1.425 70.308 68.868 0.024 0.000 1.284 32 T HN 0.860 nan 8.240 nan 0.000 0.477 33 Q N 1.729 121.507 119.800 -0.037 0.000 2.368 33 Q HA 0.085 4.425 4.340 -0.000 0.000 0.331 33 Q C 0.096 176.064 176.000 -0.053 0.000 1.086 33 Q CA -0.333 55.442 55.803 -0.048 0.000 1.031 33 Q CB 0.259 28.972 28.738 -0.041 0.000 1.125 33 Q HN 0.403 nan 8.270 nan 0.000 0.389 34 L N 2.553 123.731 121.223 -0.075 0.000 2.554 34 L HA -0.136 4.204 4.340 -0.000 0.000 0.293 34 L C 1.141 177.965 176.870 -0.077 0.000 1.252 34 L CA 0.998 55.778 54.840 -0.099 0.000 0.862 34 L CB 0.148 42.111 42.059 -0.159 0.000 1.113 34 L HN 0.503 nan 8.230 nan 0.000 0.510 35 R N 3.473 123.930 120.500 -0.070 0.000 3.385 35 R HA 0.258 4.598 4.340 -0.000 0.000 0.236 35 R C 1.104 177.379 176.300 -0.041 0.000 1.663 35 R CA 0.686 56.760 56.100 -0.043 0.000 1.444 35 R CB -1.411 28.873 30.300 -0.027 0.000 1.218 35 R HN 0.738 nan 8.270 nan 0.000 0.575 36 A N -0.475 122.312 122.820 -0.054 0.000 3.776 36 A HA -0.375 3.945 4.320 -0.000 0.000 0.269 36 A C 1.844 179.416 177.584 -0.020 0.000 1.008 36 A CA 1.868 53.881 52.037 -0.040 0.000 1.013 36 A CB -1.440 17.546 19.000 -0.022 0.000 1.025 36 A HN 0.677 nan 8.150 nan 0.000 0.770 37 Q N 0.198 119.989 119.800 -0.014 0.000 2.084 37 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 37 Q C 0.778 176.841 176.000 0.105 0.000 0.978 37 Q CA 2.529 58.357 55.803 0.042 0.000 0.844 37 Q CB -0.489 28.291 28.738 0.070 0.000 0.898 37 Q HN 1.593 nan 8.270 nan 0.000 0.426 38 H N -2.135 116.927 119.070 -0.014 0.000 2.917 38 H HA 0.549 5.105 4.556 -0.000 0.000 0.299 38 H C -1.380 173.934 175.328 -0.023 0.000 1.418 38 H CA -0.979 55.059 56.048 -0.017 0.000 1.138 38 H CB 0.336 30.089 29.762 -0.015 0.000 1.830 38 H HN 0.096 nan 8.280 nan 0.000 0.514 39 L N 0.987 122.180 121.223 -0.050 0.000 2.406 39 L HA 0.505 4.845 4.340 -0.000 0.000 0.272 39 L C -1.314 175.630 176.870 0.122 0.000 0.980 39 L CA -1.345 53.413 54.840 -0.137 0.000 0.831 39 L CB 0.380 42.392 42.059 -0.080 0.000 1.253 39 L HN 0.663 nan 8.230 nan 0.000 0.406 40 L N 2.453 123.724 121.223 0.080 0.000 2.530 40 L HA 0.690 5.030 4.340 -0.000 0.000 0.273 40 L C 1.129 178.016 176.870 0.028 0.000 1.141 40 L CA 0.266 55.201 54.840 0.157 0.000 0.905 40 L CB -0.958 41.175 42.059 0.123 0.000 1.202 40 L HN 0.839 nan 8.230 nan 0.000 0.473 41 A N 4.240 127.073 122.820 0.021 0.000 2.336 41 A HA 0.517 4.837 4.320 -0.000 0.000 0.278 41 A C 1.339 178.898 177.584 -0.042 0.000 1.371 41 A CA -0.343 51.673 52.037 -0.034 0.000 0.842 41 A CB 0.139 19.126 19.000 -0.021 0.000 1.363 41 A HN 0.820 nan 8.150 nan 0.000 0.517 42 L N -0.803 120.387 121.223 -0.055 0.000 2.156 42 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 42 L C 2.339 179.211 176.870 0.003 0.000 1.095 42 L CA 1.036 55.859 54.840 -0.028 0.000 0.770 42 L CB -0.717 41.336 42.059 -0.011 0.000 0.914 42 L HN 0.759 nan 8.230 nan 0.000 0.439 43 E N 0.526 120.726 120.200 0.001 0.000 2.208 43 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 43 E C 1.555 178.159 176.600 0.007 0.000 1.014 43 E CA 1.290 57.693 56.400 0.005 0.000 0.819 43 E CB -0.088 29.611 29.700 -0.001 0.000 0.735 43 E HN 0.645 nan 8.360 nan 0.000 0.469 44 N N 0.267 118.972 118.700 0.008 0.000 2.322 44 N HA -0.013 4.727 4.740 -0.000 0.000 0.186 44 N C 0.898 176.419 175.510 0.018 0.000 1.037 44 N CA 0.145 53.202 53.050 0.013 0.000 0.869 44 N CB 0.095 38.594 38.487 0.020 0.000 1.036 44 N HN 0.049 nan 8.380 nan 0.000 0.439 45 I N 2.620 123.201 120.570 0.018 0.000 2.742 45 I HA -0.082 4.088 4.170 -0.000 0.000 0.287 45 I C 1.230 177.364 176.117 0.028 0.000 1.186 45 I CA 0.763 62.076 61.300 0.023 0.000 1.417 45 I CB -0.335 37.677 38.000 0.020 0.000 1.377 45 I HN 0.157 nan 8.210 nan 0.000 0.556 46 S N 3.295 119.005 115.700 0.017 0.000 2.819 46 S HA 0.332 4.801 4.470 -0.000 0.000 0.249 46 S C -0.002 174.582 174.600 -0.026 0.000 1.030 46 S CA -0.567 57.639 58.200 0.009 0.000 1.052 46 S CB 0.621 63.827 63.200 0.011 0.000 1.017 46 S HN 0.662 nan 8.310 nan 0.000 0.576 47 D N 0.866 121.230 120.400 -0.059 0.000 2.937 47 D HA 0.418 5.058 4.640 -0.000 0.000 0.215 47 D C -1.528 174.626 176.300 -0.244 0.000 1.274 47 D CA -0.199 53.685 54.000 -0.193 0.000 0.869 47 D CB 2.009 42.685 40.800 -0.207 0.000 1.675 47 D HN 0.233 nan 8.370 nan 0.000 0.538 48 I N 2.492 122.843 120.570 -0.364 0.000 2.529 48 I HA 0.211 4.381 4.170 -0.000 0.000 0.284 48 I C -1.220 174.709 176.117 -0.314 0.000 1.088 48 I CA -0.685 60.470 61.300 -0.242 0.000 1.062 48 I CB 1.335 39.293 38.000 -0.069 0.000 1.218 48 I HN 0.170 nan 8.210 nan 0.000 0.442 49 Y N 6.286 126.630 120.300 0.072 0.000 2.326 49 Y HA 0.583 5.133 4.550 -0.000 0.000 0.337 49 Y C 0.063 176.001 175.900 0.063 0.000 1.023 49 Y CA -0.480 57.686 58.100 0.110 0.000 1.143 49 Y CB 1.052 39.675 38.460 0.270 0.000 1.183 49 Y HN 0.306 nan 8.280 nan 0.000 0.485 50 L N 3.917 125.212 121.223 0.119 0.000 2.322 50 L HA 0.779 5.119 4.340 -0.000 0.000 0.269 50 L C -0.181 176.688 176.870 -0.001 0.000 1.012 50 L CA -1.429 53.446 54.840 0.057 0.000 0.815 50 L CB 1.724 43.798 42.059 0.024 0.000 1.295 50 L HN 0.438 nan 8.230 nan 0.000 0.438 51 V N -1.825 118.130 119.914 0.069 0.000 3.193 51 V HA 0.755 4.875 4.120 -0.000 0.000 0.320 51 V C 0.119 176.295 176.094 0.136 0.000 1.112 51 V CA -0.653 61.688 62.300 0.069 0.000 1.026 51 V CB 1.560 33.461 31.823 0.130 0.000 1.128 51 V HN 0.870 nan 8.190 nan 0.000 0.452 52 S N 0.442 116.157 115.700 0.025 0.000 2.690 52 S HA 0.318 4.788 4.470 -0.000 0.000 0.291 52 S C 0.591 175.055 174.600 -0.226 0.000 1.138 52 S CA -0.185 57.947 58.200 -0.114 0.000 1.013 52 S CB 1.081 64.157 63.200 -0.206 0.000 1.053 52 S HN 1.108 nan 8.310 nan 0.000 0.539 53 N N 0.399 118.750 118.700 -0.583 0.000 2.523 53 N HA -0.104 4.636 4.740 -0.000 0.000 0.208 53 N C 0.549 175.863 175.510 -0.326 0.000 1.313 53 N CA 0.455 53.062 53.050 -0.738 0.000 0.853 53 N CB -0.579 37.436 38.487 -0.788 0.000 1.090 53 N HN 0.939 nan 8.380 nan 0.000 0.463 54 Q N -3.534 116.131 119.800 -0.225 0.000 1.687 54 Q HA -0.035 4.305 4.340 -0.000 0.000 0.173 54 Q C 1.047 176.931 176.000 -0.193 0.000 0.704 54 Q CA 0.190 55.879 55.803 -0.190 0.000 0.762 54 Q CB -0.625 27.986 28.738 -0.213 0.000 1.202 54 Q HN 0.040 nan 8.270 nan 0.000 0.384 55 T N 0.587 115.026 114.554 -0.193 0.000 2.502 55 T HA -0.182 4.168 4.350 -0.000 0.000 0.258 55 T C 1.701 176.370 174.700 -0.051 0.000 1.146 55 T CA 2.267 64.257 62.100 -0.183 0.000 1.208 55 T CB -0.575 68.234 68.868 -0.097 0.000 0.864 55 T HN 0.526 nan 8.240 nan 0.000 0.402 56 c N 0.795 119.411 118.600 0.026 0.000 6.923 56 c HA 0.265 4.835 4.570 -0.000 0.000 0.287 56 c C 1.331 175.449 174.090 0.048 0.000 1.219 56 c CA 0.815 57.207 56.329 0.105 0.000 1.955 56 c CB -0.771 41.795 42.510 0.093 0.000 1.921 56 c HN 0.867 nan 8.230 nan 0.000 0.357 57 D N -1.714 118.637 120.400 -0.081 0.000 3.118 57 D HA 0.334 4.974 4.640 -0.000 0.000 0.259 57 D C 0.554 176.524 176.300 -0.550 0.000 1.292 57 D CA 0.827 54.649 54.000 -0.297 0.000 0.784 57 D CB -0.275 40.324 40.800 -0.335 0.000 1.413 57 D HN 0.729 nan 8.370 nan 0.000 0.583 58 G N 0.740 109.420 108.800 -0.201 0.000 2.302 58 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.263 58 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.263 58 G C 0.237 175.260 174.900 0.206 0.000 0.995 58 G CA 0.351 45.433 45.100 -0.029 0.000 0.622 58 G HN 0.361 nan 8.290 nan 0.000 0.538 59 F N 2.160 122.185 119.950 0.126 0.000 2.502 59 F HA 0.554 5.081 4.527 -0.000 0.000 0.371 59 F C 1.176 176.868 175.800 -0.179 0.000 1.083 59 F CA -0.758 57.222 58.000 -0.033 0.000 1.174 59 F CB 1.244 40.206 39.000 -0.063 0.000 1.096 59 F HN 0.048 nan 8.300 nan 0.000 0.545 60 S N 6.053 121.502 115.700 -0.418 0.000 2.700 60 S HA 0.459 4.929 4.470 -0.000 0.000 0.321 60 S C -0.340 174.035 174.600 -0.375 0.000 1.161 60 S CA -0.494 57.094 58.200 -1.019 0.000 1.078 60 S CB -0.859 61.396 63.200 -1.574 0.000 1.302 60 S HN 0.504 nan 8.310 nan 0.000 0.540 61 L N 3.670 124.791 121.223 -0.170 0.000 2.334 61 L HA 0.894 5.234 4.340 -0.000 0.000 0.272 61 L C 0.147 177.002 176.870 -0.025 0.000 1.020 61 L CA -0.814 53.969 54.840 -0.094 0.000 0.812 61 L CB 1.827 43.838 42.059 -0.081 0.000 1.264 61 L HN 0.632 nan 8.230 nan 0.000 0.439 62 A N 0.834 123.653 122.820 -0.003 0.000 2.498 62 A HA 0.813 5.133 4.320 -0.000 0.000 0.298 62 A C -1.112 176.521 177.584 0.080 0.000 1.075 62 A CA -0.481 51.590 52.037 0.057 0.000 0.714 62 A CB 1.892 20.922 19.000 0.051 0.000 1.299 62 A HN 0.533 nan 8.150 nan 0.000 0.407 63 S N 0.990 116.780 115.700 0.150 0.000 2.498 63 S HA 0.539 5.009 4.470 -0.000 0.000 0.317 63 S C -0.722 173.966 174.600 0.148 0.000 1.090 63 S CA -0.379 57.925 58.200 0.174 0.000 1.089 63 S CB 0.729 64.104 63.200 0.291 0.000 0.997 63 S HN 0.517 nan 8.310 nan 0.000 0.470 64 L N 3.902 125.182 121.223 0.094 0.000 2.270 64 L HA 0.407 4.747 4.340 -0.000 0.000 0.286 64 L C -0.471 176.443 176.870 0.074 0.000 1.059 64 L CA -0.585 54.292 54.840 0.062 0.000 0.839 64 L CB 0.190 42.269 42.059 0.033 0.000 1.221 64 L HN 0.483 nan 8.230 nan 0.000 0.431 65 N N 1.832 120.574 118.700 0.070 0.000 2.419 65 N HA 0.455 5.195 4.740 -0.000 0.000 0.277 65 N C -0.789 174.750 175.510 0.048 0.000 1.006 65 N CA -0.310 52.793 53.050 0.088 0.000 0.923 65 N CB 1.852 40.435 38.487 0.160 0.000 1.140 65 N HN 0.491 nan 8.380 nan 0.000 0.488 66 S N 1.054 116.784 115.700 0.050 0.000 2.677 66 S HA 0.545 5.015 4.470 -0.000 0.000 0.283 66 S C -3.079 171.543 174.600 0.036 0.000 1.159 66 S CA -1.386 56.836 58.200 0.037 0.000 1.001 66 S CB 2.360 65.580 63.200 0.033 0.000 1.032 66 S HN 0.256 nan 8.310 nan 0.000 0.487 67 P HA 0.215 nan 4.420 nan 0.000 0.271 67 P C -0.712 176.600 177.300 0.020 0.000 1.216 67 P CA -0.287 62.830 63.100 0.027 0.000 0.771 67 P CB 0.798 32.513 31.700 0.024 0.000 0.864 68 K N 3.090 123.501 120.400 0.019 0.000 2.132 68 K HA 0.180 4.500 4.320 -0.000 0.000 0.241 68 K C 0.833 177.438 176.600 0.008 0.000 1.000 68 K CA -0.400 55.895 56.287 0.012 0.000 0.911 68 K CB 0.745 33.253 32.500 0.014 0.000 1.093 68 K HN 0.564 nan 8.250 nan 0.000 0.460 69 N N -1.029 117.673 118.700 0.003 0.000 1.742 69 N HA -0.323 4.417 4.740 -0.000 0.000 0.162 69 N C 0.842 176.353 175.510 0.002 0.000 0.678 69 N CA 1.278 54.329 53.050 0.002 0.000 1.210 69 N CB -1.420 37.069 38.487 0.004 0.000 1.358 69 N HN 0.711 nan 8.380 nan 0.000 0.440 70 G N -0.453 108.350 108.800 0.004 0.000 2.571 70 G HA2 0.400 4.360 3.960 -0.000 0.000 0.225 70 G HA3 0.400 4.360 3.960 -0.000 0.000 0.225 70 G C 0.446 175.351 174.900 0.007 0.000 1.731 70 G CA 0.973 46.075 45.100 0.005 0.000 0.858 70 G HN 0.689 nan 8.290 nan 0.000 0.611 71 S N -0.070 115.635 115.700 0.009 0.000 2.561 71 S HA 0.311 4.781 4.470 -0.000 0.000 0.282 71 S C 0.176 174.785 174.600 0.015 0.000 1.123 71 S CA -0.666 57.541 58.200 0.012 0.000 1.011 71 S CB 0.347 63.553 63.200 0.011 0.000 1.244 71 S HN 0.137 nan 8.310 nan 0.000 0.503 72 N N 2.052 120.763 118.700 0.018 0.000 2.950 72 N HA 0.040 4.780 4.740 -0.000 0.000 0.313 72 N C 0.670 176.192 175.510 0.019 0.000 1.213 72 N CA 0.161 53.224 53.050 0.023 0.000 1.184 72 N CB 0.059 38.563 38.487 0.027 0.000 1.454 72 N HN 0.657 nan 8.380 nan 0.000 0.532 73 Q N 0.498 120.309 119.800 0.017 0.000 2.225 73 Q HA 0.088 4.428 4.340 -0.000 0.000 0.193 73 Q C -0.279 175.730 176.000 0.016 0.000 0.990 73 Q CA 0.398 56.210 55.803 0.014 0.000 0.841 73 Q CB 0.308 29.053 28.738 0.011 0.000 0.941 73 Q HN 0.296 nan 8.270 nan 0.000 0.516 74 L N 2.245 123.478 121.223 0.017 0.000 2.318 74 L HA 0.408 4.748 4.340 -0.000 0.000 0.277 74 L C -1.462 175.423 176.870 0.024 0.000 1.008 74 L CA -0.529 54.322 54.840 0.018 0.000 0.846 74 L CB 1.734 43.802 42.059 0.015 0.000 1.220 74 L HN -0.019 nan 8.230 nan 0.000 0.423 75 V N 6.069 126.001 119.914 0.029 0.000 2.432 75 V HA 0.363 4.483 4.120 -0.000 0.000 0.275 75 V C 0.376 176.495 176.094 0.041 0.000 1.043 75 V CA -0.599 61.725 62.300 0.039 0.000 0.925 75 V CB 1.308 33.162 31.823 0.052 0.000 0.985 75 V HN 0.468 nan 8.190 nan 0.000 0.466 76 I N 4.100 124.696 120.570 0.043 0.000 2.371 76 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 76 I C 0.445 176.596 176.117 0.056 0.000 1.028 76 I CA 0.629 61.955 61.300 0.044 0.000 1.345 76 I CB 1.404 39.430 38.000 0.043 0.000 1.407 76 I HN 0.665 nan 8.210 nan 0.000 0.501 77 S N 8.135 123.869 115.700 0.056 0.000 2.774 77 S HA 0.600 5.070 4.470 -0.000 0.000 0.297 77 S C -0.430 174.203 174.600 0.056 0.000 1.143 77 S CA -0.838 57.404 58.200 0.070 0.000 1.090 77 S CB 0.542 63.791 63.200 0.081 0.000 1.019 77 S HN 0.729 nan 8.310 nan 0.000 0.482 78 R N 1.956 122.487 120.500 0.052 0.000 2.803 78 R HA 0.740 5.080 4.340 -0.000 0.000 0.276 78 R C -0.617 175.703 176.300 0.033 0.000 0.978 78 R CA -0.777 55.345 56.100 0.036 0.000 0.939 78 R CB 0.570 30.882 30.300 0.021 0.000 1.179 78 R HN 0.450 nan 8.270 nan 0.000 0.472 79 c N 1.330 119.943 118.600 0.021 0.000 2.605 79 c HA 0.779 5.349 4.570 -0.000 0.000 0.404 79 c C 0.267 174.347 174.090 -0.018 0.000 1.284 79 c CA 0.377 56.709 56.329 0.006 0.000 2.199 79 c CB 0.211 42.719 42.510 -0.004 0.000 2.647 79 c HN 0.871 nan 8.230 nan 0.000 0.604 80 A N 3.906 126.711 122.820 -0.025 0.000 2.532 80 A HA 0.603 4.923 4.320 -0.000 0.000 0.290 80 A C -0.742 176.804 177.584 -0.062 0.000 1.143 80 A CA -0.521 51.491 52.037 -0.043 0.000 0.728 80 A CB 0.795 19.779 19.000 -0.026 0.000 1.317 80 A HN 0.829 nan 8.150 nan 0.000 0.414 81 N N 0.563 119.219 118.700 -0.073 0.000 2.401 81 N HA 0.210 4.950 4.740 -0.000 0.000 0.255 81 N C 1.254 176.724 175.510 -0.067 0.000 1.110 81 N CA 0.739 53.734 53.050 -0.092 0.000 0.949 81 N CB 1.356 39.789 38.487 -0.091 0.000 1.110 81 N HN 0.755 nan 8.380 nan 0.000 0.490 82 G N 4.438 113.177 108.800 -0.102 0.000 2.628 82 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 82 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 82 G C 1.593 176.469 174.900 -0.040 0.000 1.240 82 G CA 0.855 45.899 45.100 -0.093 0.000 0.792 82 G HN 0.637 nan 8.290 nan 0.000 0.593 83 L N 0.367 121.534 121.223 -0.093 0.000 2.010 83 L HA -0.244 4.096 4.340 -0.000 0.000 0.219 83 L C 2.853 179.806 176.870 0.138 0.000 1.077 83 L CA 1.678 56.576 54.840 0.098 0.000 0.773 83 L CB -0.649 41.443 42.059 0.056 0.000 0.892 83 L HN 0.235 nan 8.230 nan 0.000 0.436 84 N N -0.237 118.496 118.700 0.056 0.000 2.043 84 N HA -0.156 4.584 4.740 -0.000 0.000 0.193 84 N C 1.872 177.421 175.510 0.065 0.000 1.037 84 N CA 1.653 54.727 53.050 0.041 0.000 0.851 84 N CB -0.348 38.137 38.487 -0.005 0.000 1.027 84 N HN 0.140 nan 8.380 nan 0.000 0.422 85 V N 1.353 121.313 119.914 0.076 0.000 2.233 85 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 85 V C 2.577 178.875 176.094 0.339 0.000 1.050 85 V CA 1.354 63.756 62.300 0.170 0.000 1.010 85 V CB -0.688 31.243 31.823 0.181 0.000 0.637 85 V HN 0.056 nan 8.190 nan 0.000 0.444 86 V N 1.092 121.156 119.914 0.250 0.000 2.324 86 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 86 V C 2.790 178.930 176.094 0.076 0.000 1.060 86 V CA 2.471 64.905 62.300 0.224 0.000 1.042 86 V CB -1.016 30.920 31.823 0.188 0.000 0.650 86 V HN 0.795 nan 8.190 nan 0.000 0.450 87 S N 0.410 116.066 115.700 -0.074 0.000 2.359 87 S HA -0.290 4.180 4.470 -0.000 0.000 0.224 87 S C 1.971 176.521 174.600 -0.083 0.000 1.035 87 S CA 1.831 59.878 58.200 -0.255 0.000 1.018 87 S CB -0.881 62.183 63.200 -0.226 0.000 0.876 87 S HN 0.575 nan 8.310 nan 0.000 0.448 88 F N 2.068 121.942 119.950 -0.127 0.000 2.025 88 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 88 F C 1.823 177.508 175.800 -0.191 0.000 1.132 88 F CA 1.624 59.510 58.000 -0.191 0.000 1.191 88 F CB -0.929 37.898 39.000 -0.288 0.000 0.963 88 F HN 0.195 nan 8.300 nan 0.000 0.481 89 F N 0.849 120.665 119.950 -0.224 0.000 2.091 89 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 89 F C 2.442 178.074 175.800 -0.279 0.000 1.103 89 F CA 1.939 59.746 58.000 -0.321 0.000 1.228 89 F CB -0.984 37.995 39.000 -0.035 0.000 0.984 89 F HN 0.012 nan 8.300 nan 0.000 0.477 90 I N -0.969 119.594 120.570 -0.012 0.000 2.248 90 I HA -0.357 3.813 4.170 -0.000 0.000 0.248 90 I C 2.377 178.414 176.117 -0.132 0.000 1.107 90 I CA 1.384 62.638 61.300 -0.076 0.000 1.373 90 I CB -0.583 37.334 38.000 -0.139 0.000 1.055 90 I HN 0.073 nan 8.210 nan 0.000 0.418 91 S N 0.742 116.321 115.700 -0.200 0.000 2.345 91 S HA -0.083 4.387 4.470 -0.000 0.000 0.220 91 S C 2.032 176.496 174.600 -0.226 0.000 1.031 91 S CA 1.088 59.167 58.200 -0.200 0.000 0.996 91 S CB -0.224 62.853 63.200 -0.206 0.000 0.882 91 S HN 0.321 nan 8.310 nan 0.000 0.445 92 I N 1.642 121.989 120.570 -0.371 0.000 2.208 92 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 92 I C 2.115 178.130 176.117 -0.169 0.000 1.097 92 I CA 1.226 62.331 61.300 -0.324 0.000 1.363 92 I CB -0.498 37.202 38.000 -0.499 0.000 1.051 92 I HN 0.265 nan 8.210 nan 0.000 0.413 93 L N 0.428 121.575 121.223 -0.126 0.000 2.012 93 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 93 L C 2.584 179.420 176.870 -0.057 0.000 1.073 93 L CA 1.706 56.510 54.840 -0.061 0.000 0.748 93 L CB -0.640 41.401 42.059 -0.030 0.000 0.891 93 L HN 0.205 nan 8.230 nan 0.000 0.431 94 K N -0.013 120.347 120.400 -0.068 0.000 2.057 94 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 94 K C 2.124 178.692 176.600 -0.053 0.000 1.049 94 K CA 1.198 57.453 56.287 -0.054 0.000 0.931 94 K CB -0.132 32.334 32.500 -0.056 0.000 0.714 94 K HN 0.180 nan 8.250 nan 0.000 0.440 95 R N 0.512 120.969 120.500 -0.071 0.000 2.328 95 R HA -0.027 4.313 4.340 -0.000 0.000 0.207 95 R C 0.681 176.951 176.300 -0.050 0.000 1.056 95 R CA 1.195 57.257 56.100 -0.063 0.000 1.016 95 R CB 0.151 30.402 30.300 -0.081 0.000 0.872 95 R HN 0.144 nan 8.270 nan 0.000 0.471 96 S N -2.311 113.361 115.700 -0.046 0.000 3.025 96 S HA 0.112 4.582 4.470 -0.000 0.000 0.251 96 S C 0.746 175.331 174.600 -0.024 0.000 0.954 96 S CA -0.563 57.617 58.200 -0.033 0.000 1.092 96 S CB 0.960 64.139 63.200 -0.035 0.000 1.079 96 S HN 0.023 nan 8.310 nan 0.000 0.543 97 S N 2.670 118.356 115.700 -0.023 0.000 2.419 97 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 97 S C 2.041 176.634 174.600 -0.011 0.000 1.019 97 S CA 1.861 60.051 58.200 -0.016 0.000 0.982 97 S CB -0.571 62.619 63.200 -0.016 0.000 0.789 97 S HN 0.874 nan 8.310 nan 0.000 0.490 98 S N 0.177 115.870 115.700 -0.012 0.000 2.547 98 S HA 0.270 4.740 4.470 -0.000 0.000 0.235 98 S C 0.892 175.488 174.600 -0.007 0.000 0.980 98 S CA 0.568 58.762 58.200 -0.009 0.000 0.941 98 S CB -0.173 63.021 63.200 -0.009 0.000 0.763 98 S HN 0.633 nan 8.310 nan 0.000 0.532 99 A N 0.620 123.436 122.820 -0.007 0.000 2.795 99 A HA 0.628 4.948 4.320 -0.000 0.000 0.282 99 A C -0.463 177.120 177.584 -0.001 0.000 0.964 99 A CA -0.773 51.262 52.037 -0.004 0.000 1.045 99 A CB -0.130 18.867 19.000 -0.006 0.000 1.174 99 A HN 0.649 nan 8.150 nan 0.000 0.493 100 L N -3.805 117.418 121.223 0.001 0.000 2.592 100 L HA 0.885 5.225 4.340 -0.000 0.000 0.258 100 L C -0.677 176.199 176.870 0.010 0.000 0.926 100 L CA -0.375 54.469 54.840 0.007 0.000 0.885 100 L CB 0.900 42.963 42.059 0.007 0.000 1.380 100 L HN -0.039 nan 8.230 nan 0.000 0.415 101 T N -0.516 114.049 114.554 0.018 0.000 2.696 101 T HA 0.935 5.285 4.350 -0.000 0.000 0.291 101 T C 0.329 175.054 174.700 0.041 0.000 1.095 101 T CA -0.065 62.048 62.100 0.021 0.000 1.026 101 T CB 1.479 70.357 68.868 0.016 0.000 1.390 101 T HN 1.693 nan 8.240 nan 0.000 0.513 102 G N 0.589 109.415 108.800 0.042 0.000 2.527 102 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.268 102 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.268 102 G C 0.454 175.403 174.900 0.082 0.000 1.175 102 G CA 1.024 46.174 45.100 0.083 0.000 0.962 102 G HN 0.879 nan 8.290 nan 0.000 0.560 103 H N 0.251 119.315 119.070 -0.010 0.000 2.352 103 H HA 0.081 4.637 4.556 -0.000 0.000 0.299 103 H C 2.468 177.786 175.328 -0.016 0.000 1.097 103 H CA 1.636 57.675 56.048 -0.014 0.000 1.311 103 H CB -0.335 29.418 29.762 -0.016 0.000 1.377 103 H HN 0.311 nan 8.280 nan 0.000 0.504 104 L N 0.543 121.839 121.223 0.122 0.000 2.885 104 L HA -0.055 4.285 4.340 -0.000 0.000 0.258 104 L C 2.039 178.926 176.870 0.028 0.000 1.146 104 L CA 0.655 55.529 54.840 0.057 0.000 0.922 104 L CB -0.108 41.976 42.059 0.041 0.000 1.138 104 L HN 0.268 nan 8.230 nan 0.000 0.431 105 R N -0.883 119.628 120.500 0.019 0.000 2.561 105 R HA 0.042 4.382 4.340 -0.000 0.000 0.213 105 R C 1.602 177.895 176.300 -0.013 0.000 0.885 105 R CA 0.099 56.200 56.100 0.001 0.000 1.002 105 R CB 0.443 30.743 30.300 -0.001 0.000 1.432 105 R HN 0.252 nan 8.270 nan 0.000 0.651 106 E N 0.928 121.112 120.200 -0.027 0.000 2.170 106 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 106 E C 1.706 178.285 176.600 -0.034 0.000 0.981 106 E CA 0.682 57.054 56.400 -0.046 0.000 0.830 106 E CB 0.115 29.758 29.700 -0.095 0.000 0.775 106 E HN 0.108 nan 8.360 nan 0.000 0.470 107 L N 1.291 122.502 121.223 -0.019 0.000 2.042 107 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 107 L C 2.076 178.940 176.870 -0.011 0.000 1.076 107 L CA 1.427 56.260 54.840 -0.012 0.000 0.749 107 L CB -0.462 41.600 42.059 0.004 0.000 0.893 107 L HN 0.143 nan 8.230 nan 0.000 0.432 108 L N -0.397 120.822 121.223 -0.006 0.000 1.976 108 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 108 L C 2.651 179.521 176.870 0.000 0.000 1.071 108 L CA 2.682 57.519 54.840 -0.004 0.000 0.746 108 L CB -1.262 40.792 42.059 -0.008 0.000 0.890 108 L HN 0.610 nan 8.230 nan 0.000 0.432 109 T N -3.680 110.871 114.554 -0.005 0.000 2.737 109 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 109 T C 1.726 176.427 174.700 0.002 0.000 1.040 109 T CA 1.932 64.031 62.100 -0.002 0.000 1.142 109 T CB -1.529 67.333 68.868 -0.010 0.000 0.861 109 T HN 0.618 nan 8.240 nan 0.000 0.456 110 T N -0.162 114.388 114.554 -0.006 0.000 2.978 110 T HA 0.176 4.526 4.350 -0.000 0.000 0.262 110 T C 1.837 176.543 174.700 0.010 0.000 1.063 110 T CA 0.331 62.426 62.100 -0.007 0.000 1.140 110 T CB -0.509 68.346 68.868 -0.023 0.000 0.886 110 T HN 0.185 nan 8.240 nan 0.000 0.470 111 L N 1.407 122.639 121.223 0.016 0.000 2.156 111 L HA 0.178 4.518 4.340 -0.000 0.000 0.208 111 L C 2.486 179.410 176.870 0.089 0.000 1.095 111 L CA 1.518 56.382 54.840 0.039 0.000 0.770 111 L CB -0.628 41.442 42.059 0.019 0.000 0.914 111 L HN 0.302 nan 8.230 nan 0.000 0.439 112 E N -1.223 119.021 120.200 0.074 0.000 2.072 112 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 112 E C 1.925 178.611 176.600 0.143 0.000 0.985 112 E CA 1.750 58.221 56.400 0.119 0.000 0.801 112 E CB -0.210 29.533 29.700 0.072 0.000 0.750 112 E HN 0.611 nan 8.360 nan 0.000 0.452 113 T N 1.001 115.599 114.554 0.074 0.000 2.759 113 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 113 T C 1.969 176.692 174.700 0.038 0.000 1.042 113 T CA 1.010 63.134 62.100 0.040 0.000 1.140 113 T CB -0.301 68.570 68.868 0.005 0.000 0.864 113 T HN 0.049 nan 8.240 nan 0.000 0.455 114 L N 0.144 121.408 121.223 0.068 0.000 2.027 114 L HA 0.040 4.380 4.340 -0.000 0.000 0.206 114 L C 2.348 179.338 176.870 0.199 0.000 1.074 114 L CA 1.551 56.438 54.840 0.078 0.000 0.745 114 L CB -1.197 40.929 42.059 0.112 0.000 0.898 114 L HN 0.241 nan 8.230 nan 0.000 0.433 115 Y N 0.764 121.142 120.300 0.131 0.000 2.193 115 Y HA -0.110 4.440 4.550 -0.000 0.000 0.285 115 Y C 2.099 178.097 175.900 0.163 0.000 1.166 115 Y CA 1.650 59.857 58.100 0.178 0.000 1.181 115 Y CB -0.731 37.791 38.460 0.104 0.000 0.976 115 Y HN 0.251 nan 8.280 nan 0.000 0.520 116 G N -1.606 107.212 108.800 0.031 0.000 3.088 116 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.212 116 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.212 116 G C 1.429 176.270 174.900 -0.097 0.000 1.173 116 G CA 0.561 45.611 45.100 -0.084 0.000 0.779 116 G HN 0.487 nan 8.290 nan 0.000 0.540 117 S N -0.457 115.166 115.700 -0.127 0.000 2.486 117 S HA 0.317 4.787 4.470 -0.000 0.000 0.220 117 S C 0.451 174.834 174.600 -0.362 0.000 1.011 117 S CA -0.457 57.581 58.200 -0.269 0.000 0.921 117 S CB -0.123 62.844 63.200 -0.388 0.000 0.785 117 S HN 0.024 nan 8.310 nan 0.000 0.517 118 F N 3.307 123.181 119.950 -0.127 0.000 2.375 118 F HA 0.538 5.065 4.527 -0.000 0.000 0.333 118 F C 0.819 176.531 175.800 -0.146 0.000 1.104 118 F CA -0.642 57.284 58.000 -0.123 0.000 1.149 118 F CB 1.387 40.319 39.000 -0.113 0.000 1.190 118 F HN 0.135 nan 8.300 nan 0.000 0.533 119 S N 1.196 116.943 115.700 0.079 0.000 2.566 119 S HA 0.460 4.930 4.470 -0.000 0.000 0.324 119 S C 0.197 174.771 174.600 -0.043 0.000 1.081 119 S CA -0.799 57.391 58.200 -0.016 0.000 1.105 119 S CB 1.003 64.182 63.200 -0.034 0.000 0.981 119 S HN 0.359 nan 8.310 nan 0.000 0.464 120 V N 2.957 122.807 119.914 -0.107 0.000 2.244 120 V HA -0.151 3.969 4.120 -0.000 0.000 0.244 120 V C 2.243 178.086 176.094 -0.418 0.000 1.042 120 V CA 1.986 64.166 62.300 -0.199 0.000 1.006 120 V CB -1.232 30.477 31.823 -0.189 0.000 0.641 120 V HN 0.890 nan 8.190 nan 0.000 0.446 121 E N 0.921 120.850 120.200 -0.452 0.000 2.448 121 E HA -0.222 4.128 4.350 -0.000 0.000 0.203 121 E C 1.297 177.660 176.600 -0.395 0.000 1.046 121 E CA 1.357 57.349 56.400 -0.680 0.000 0.871 121 E CB -0.546 29.103 29.700 -0.085 0.000 0.790 121 E HN 0.642 nan 8.360 nan 0.000 0.545 122 D N -0.565 119.701 120.400 -0.224 0.000 2.271 122 D HA 0.021 4.661 4.640 -0.000 0.000 0.206 122 D C 1.054 177.343 176.300 -0.018 0.000 0.967 122 D CA 0.262 54.229 54.000 -0.057 0.000 0.867 122 D CB 0.055 40.840 40.800 -0.025 0.000 0.960 122 D HN 0.097 nan 8.370 nan 0.000 0.509 123 L N 0.022 121.189 121.223 -0.093 0.000 2.456 123 L HA -0.040 4.300 4.340 -0.000 0.000 0.224 123 L C 1.476 178.400 176.870 0.090 0.000 1.148 123 L CA 0.748 55.615 54.840 0.045 0.000 0.825 123 L CB -0.546 41.520 42.059 0.011 0.000 0.937 123 L HN -0.005 nan 8.230 nan 0.000 0.450 124 F N -0.109 119.885 119.950 0.075 0.000 2.126 124 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 124 F C 2.355 178.189 175.800 0.056 0.000 1.096 124 F CA 1.306 59.337 58.000 0.052 0.000 1.255 124 F CB -1.285 37.738 39.000 0.039 0.000 0.997 124 F HN 0.128 nan 8.300 nan 0.000 0.479 125 G N -1.370 107.583 108.800 0.255 0.000 2.762 125 G HA2 0.350 4.310 3.960 -0.000 0.000 0.209 125 G HA3 0.350 4.310 3.960 -0.000 0.000 0.209 125 G C 0.679 175.663 174.900 0.140 0.000 1.134 125 G CA 0.440 45.639 45.100 0.165 0.000 0.781 125 G HN 0.443 nan 8.290 nan 0.000 0.528 126 A N 0.683 123.597 122.820 0.157 0.000 2.386 126 A HA 0.459 4.779 4.320 -0.000 0.000 0.248 126 A C 0.161 177.879 177.584 0.224 0.000 1.082 126 A CA -0.315 51.830 52.037 0.181 0.000 0.789 126 A CB 0.209 19.343 19.000 0.222 0.000 1.025 126 A HN 0.304 nan 8.150 nan 0.000 0.490 127 N N 1.362 120.200 118.700 0.231 0.000 2.422 127 N HA 0.273 5.013 4.740 -0.000 0.000 0.264 127 N C 0.226 175.921 175.510 0.308 0.000 1.063 127 N CA -0.243 52.932 53.050 0.209 0.000 0.959 127 N CB 0.367 38.938 38.487 0.141 0.000 1.087 127 N HN 0.503 nan 8.380 nan 0.000 0.483 128 L N 2.515 123.840 121.223 0.170 0.000 2.418 128 L HA 0.119 4.459 4.340 -0.000 0.000 0.218 128 L C 0.553 177.525 176.870 0.170 0.000 1.125 128 L CA 0.556 55.402 54.840 0.011 0.000 0.835 128 L CB -0.261 41.742 42.059 -0.095 0.000 0.953 128 L HN 0.619 nan 8.230 nan 0.000 0.454 129 N N 0.510 119.358 118.700 0.247 0.000 2.320 129 N HA 0.034 4.774 4.740 -0.000 0.000 0.237 129 N C 0.590 176.191 175.510 0.153 0.000 1.129 129 N CA -0.252 52.980 53.050 0.304 0.000 0.854 129 N CB 0.302 38.858 38.487 0.116 0.000 1.083 129 N HN 0.290 nan 8.380 nan 0.000 0.504 130 R N -0.029 120.572 120.500 0.168 0.000 3.192 130 R HA 0.144 4.484 4.340 -0.000 0.000 0.264 130 R C -0.879 175.126 176.300 -0.491 0.000 1.464 130 R CA 0.192 56.213 56.100 -0.131 0.000 1.309 130 R CB -0.570 29.627 30.300 -0.173 0.000 1.283 130 R HN 0.152 nan 8.270 nan 0.000 0.584 131 Y N 0.000 120.401 120.300 0.168 0.000 2.660 131 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 131 Y CA 0.000 58.190 58.100 0.151 0.000 1.940 131 Y CB 0.000 38.631 38.460 0.284 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758