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 1xmt_1_A DATA FIRST_RESID 5 DATA SEQUENCE PPKIVWNEGK RRFETEDHEA FIEYKMRNNG KVMDLVHTYV PSFKRGLGLA DATA SEQUENCE SHLCVAAFEH ASSHSISIIP SCSYVSDTFL PRNPSWKPLI HSEVF 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.148 177.300 -0.254 0.000 1.155 5 P CA 0.000 62.955 63.100 -0.242 0.000 0.800 5 P CB 0.000 31.560 31.700 -0.234 0.000 0.726 6 P HA 0.278 nan 4.420 nan 0.000 0.269 6 P C -0.617 176.600 177.300 -0.138 0.000 1.215 6 P CA -0.234 62.742 63.100 -0.205 0.000 0.780 6 P CB 0.850 32.429 31.700 -0.202 0.000 0.898 7 K N 2.247 122.608 120.400 -0.066 0.000 2.349 7 K HA 0.298 4.626 4.320 0.014 0.000 0.288 7 K C -0.386 176.214 176.600 0.001 0.000 1.058 7 K CA 0.033 56.306 56.287 -0.023 0.000 0.953 7 K CB -0.284 32.213 32.500 -0.006 0.000 0.997 7 K HN 0.361 nan 8.250 nan 0.000 0.477 8 I N 5.834 126.427 120.570 0.037 0.000 2.474 8 I HA 0.329 4.508 4.170 0.014 0.000 0.294 8 I C -0.246 175.966 176.117 0.157 0.000 1.005 8 I CA -1.384 59.975 61.300 0.098 0.000 1.113 8 I CB 1.654 39.719 38.000 0.108 0.000 1.289 8 I HN 0.442 nan 8.210 nan 0.000 0.436 9 V N 1.810 121.836 119.914 0.185 0.000 2.919 9 V HA 0.563 4.691 4.120 0.014 0.000 0.316 9 V C -1.380 174.900 176.094 0.309 0.000 1.077 9 V CA -0.708 61.722 62.300 0.216 0.000 0.977 9 V CB 2.446 34.340 31.823 0.119 0.000 1.039 9 V HN 0.812 nan 8.190 nan 0.000 0.441 10 W N 3.853 125.171 121.300 0.030 0.000 2.291 10 W HA 0.546 5.210 4.660 0.006 0.000 0.312 10 W C -0.206 176.196 176.519 -0.195 0.000 1.061 10 W CA -1.193 56.017 57.345 -0.226 0.000 1.296 10 W CB 0.861 30.207 29.460 -0.191 0.000 1.223 10 W HN 0.800 nan 8.180 nan 0.000 0.421 11 N N 4.959 123.546 118.700 -0.189 0.000 2.801 11 N HA 0.054 4.802 4.740 0.014 0.000 0.235 11 N C 0.897 176.128 175.510 -0.464 0.000 1.069 11 N CA 0.151 53.031 53.050 -0.284 0.000 0.946 11 N CB 0.413 38.826 38.487 -0.122 0.000 1.212 11 N HN 0.605 nan 8.380 nan 0.000 0.509 12 E N 1.448 121.180 120.200 -0.779 0.000 2.118 12 E HA -0.142 4.216 4.350 0.014 0.000 0.195 12 E C 1.469 177.859 176.600 -0.351 0.000 0.992 12 E CA 1.200 57.208 56.400 -0.654 0.000 0.804 12 E CB 0.066 29.286 29.700 -0.800 0.000 0.741 12 E HN 0.690 nan 8.360 nan 0.000 0.458 13 G N 1.266 109.882 108.800 -0.305 0.000 2.470 13 G HA2 -0.230 3.739 3.960 0.014 0.000 0.220 13 G HA3 -0.230 3.739 3.960 0.014 0.000 0.220 13 G C 1.371 176.141 174.900 -0.216 0.000 1.121 13 G CA 0.438 45.405 45.100 -0.221 0.000 0.766 13 G HN 0.130 nan 8.290 nan 0.000 0.553 14 K N -0.147 120.104 120.400 -0.249 0.000 2.414 14 K HA 0.200 4.528 4.320 0.014 0.000 0.204 14 K C 0.211 176.611 176.600 -0.333 0.000 1.026 14 K CA -0.535 55.594 56.287 -0.264 0.000 1.108 14 K CB 0.593 32.932 32.500 -0.269 0.000 0.855 14 K HN 0.127 nan 8.250 nan 0.000 0.517 15 R N 1.744 122.008 120.500 -0.394 0.000 3.225 15 R HA -0.233 4.115 4.340 0.014 0.000 0.245 15 R C -0.558 175.202 176.300 -0.901 0.000 0.928 15 R CA 0.805 56.434 56.100 -0.786 0.000 0.632 15 R CB -1.847 27.977 30.300 -0.793 0.000 1.038 15 R HN 0.456 nan 8.270 nan 0.000 0.461 16 R N -0.855 119.416 120.500 -0.383 0.000 2.680 16 R HA 0.507 4.855 4.340 0.014 0.000 0.269 16 R C -1.307 174.956 176.300 -0.062 0.000 1.026 16 R CA -1.013 55.031 56.100 -0.094 0.000 0.889 16 R CB 1.119 31.383 30.300 -0.060 0.000 1.241 16 R HN -0.074 nan 8.270 nan 0.000 0.463 17 F N 1.004 121.131 119.950 0.295 0.000 2.399 17 F HA 0.426 4.953 4.527 0.001 0.000 0.334 17 F C 0.294 176.216 175.800 0.202 0.000 1.097 17 F CA -0.223 57.915 58.000 0.230 0.000 1.076 17 F CB 1.721 40.793 39.000 0.121 0.000 1.162 17 F HN 0.651 nan 8.300 nan 0.000 0.495 18 E N -0.646 119.739 120.200 0.309 0.000 2.412 18 E HA 0.447 4.805 4.350 0.014 0.000 0.279 18 E C -1.237 175.455 176.600 0.153 0.000 0.984 18 E CA -1.255 55.295 56.400 0.250 0.000 0.788 18 E CB 1.527 31.372 29.700 0.241 0.000 1.277 18 E HN 0.503 nan 8.360 nan 0.000 0.455 19 T N -1.112 113.506 114.554 0.107 0.000 2.795 19 T HA 0.060 4.418 4.350 0.014 0.000 0.314 19 T C 0.923 175.600 174.700 -0.038 0.000 1.069 19 T CA -0.213 61.904 62.100 0.030 0.000 1.071 19 T CB 0.828 69.702 68.868 0.009 0.000 0.988 19 T HN 0.588 nan 8.240 nan 0.000 0.543 20 E N 0.803 120.959 120.200 -0.073 0.000 2.204 20 E HA -0.153 4.205 4.350 0.014 0.000 0.195 20 E C 1.461 177.843 176.600 -0.362 0.000 0.990 20 E CA 1.358 57.658 56.400 -0.167 0.000 0.821 20 E CB -0.103 29.541 29.700 -0.092 0.000 0.750 20 E HN 0.869 nan 8.360 nan 0.000 0.477 21 D N -0.846 119.432 120.400 -0.204 0.000 2.363 21 D HA -0.155 4.493 4.640 0.014 0.000 0.226 21 D C 0.220 176.469 176.300 -0.085 0.000 1.020 21 D CA 0.444 54.352 54.000 -0.153 0.000 0.892 21 D CB -0.303 40.512 40.800 0.025 0.000 0.900 21 D HN 0.246 nan 8.370 nan 0.000 0.531 22 H N -1.411 117.719 119.070 0.099 0.000 3.641 22 H HA -0.141 4.422 4.556 0.012 0.000 0.193 22 H C 0.619 176.074 175.328 0.213 0.000 1.013 22 H CA 1.267 57.386 56.048 0.117 0.000 1.212 22 H CB -1.434 28.363 29.762 0.058 0.000 1.089 22 H HN 0.361 nan 8.280 nan 0.000 0.339 23 E N 0.736 121.106 120.200 0.283 0.000 2.170 23 E HA 0.316 4.674 4.350 0.014 0.000 0.191 23 E C 1.236 178.004 176.600 0.280 0.000 0.981 23 E CA 0.866 57.450 56.400 0.306 0.000 0.830 23 E CB 0.461 30.300 29.700 0.232 0.000 0.775 23 E HN 0.490 nan 8.360 nan 0.000 0.470 24 A N 1.060 123.978 122.820 0.162 0.000 2.355 24 A HA 0.624 4.952 4.320 0.014 0.000 0.317 24 A C -0.727 176.943 177.584 0.142 0.000 1.094 24 A CA -0.655 51.363 52.037 -0.032 0.000 0.764 24 A CB 0.618 19.506 19.000 -0.187 0.000 1.230 24 A HN 0.135 nan 8.150 nan 0.000 0.448 25 F N -0.061 119.900 119.950 0.019 0.000 2.713 25 F HA 0.764 5.293 4.527 0.003 0.000 0.311 25 F C -1.342 174.460 175.800 0.003 0.000 1.141 25 F CA -1.236 56.791 58.000 0.044 0.000 0.939 25 F CB 1.278 40.324 39.000 0.077 0.000 1.325 25 F HN 0.527 nan 8.300 nan 0.000 0.453 26 I N 1.646 122.406 120.570 0.316 0.000 2.466 26 I HA 0.423 4.602 4.170 0.014 0.000 0.289 26 I C -1.203 175.154 176.117 0.400 0.000 1.026 26 I CA -0.325 61.122 61.300 0.245 0.000 1.078 26 I CB 1.665 39.755 38.000 0.149 0.000 1.249 26 I HN 0.910 nan 8.210 nan 0.000 0.429 27 E N 6.671 127.081 120.200 0.351 0.000 2.214 27 E HA 0.425 4.783 4.350 0.014 0.000 0.274 27 E C -1.840 174.882 176.600 0.202 0.000 0.977 27 E CA -0.530 55.995 56.400 0.209 0.000 0.827 27 E CB 1.578 31.432 29.700 0.258 0.000 1.130 27 E HN 0.534 nan 8.360 nan 0.000 0.394 28 Y N 0.143 120.524 120.300 0.135 0.000 2.638 28 Y HA 0.619 5.159 4.550 -0.016 0.000 0.339 28 Y C -1.328 174.611 175.900 0.065 0.000 1.084 28 Y CA -1.332 56.827 58.100 0.099 0.000 1.068 28 Y CB 1.107 39.630 38.460 0.104 0.000 1.294 28 Y HN 0.220 nan 8.280 nan 0.000 0.480 29 K N 2.264 122.842 120.400 0.297 0.000 2.397 29 K HA 0.498 4.826 4.320 0.014 0.000 0.253 29 K C -1.198 175.554 176.600 0.253 0.000 0.932 29 K CA -1.046 55.362 56.287 0.202 0.000 0.795 29 K CB 1.990 34.545 32.500 0.092 0.000 1.159 29 K HN 0.541 nan 8.250 nan 0.000 0.424 30 M N 2.489 122.233 119.600 0.240 0.000 2.277 30 M HA 0.408 4.896 4.480 0.014 0.000 0.350 30 M C 0.012 176.366 176.300 0.091 0.000 1.180 30 M CA -0.024 55.368 55.300 0.154 0.000 1.103 30 M CB 0.817 33.513 32.600 0.160 0.000 1.577 30 M HN 0.508 nan 8.290 nan 0.000 0.459 31 R N 1.139 121.677 120.500 0.065 0.000 2.836 31 R HA 0.344 4.692 4.340 0.014 0.000 0.269 31 R C -0.339 175.988 176.300 0.045 0.000 1.010 31 R CA -0.951 55.176 56.100 0.046 0.000 0.930 31 R CB 1.218 31.535 30.300 0.028 0.000 1.218 31 R HN 0.775 nan 8.270 nan 0.000 0.473 32 N N 1.421 120.145 118.700 0.039 0.000 2.708 32 N HA -0.214 4.534 4.740 0.014 0.000 0.255 32 N C -1.394 174.141 175.510 0.042 0.000 1.046 32 N CA 1.149 54.224 53.050 0.041 0.000 0.715 32 N CB -1.442 37.077 38.487 0.053 0.000 0.895 32 N HN 0.923 nan 8.380 nan 0.000 0.545 33 N N -0.640 118.084 118.700 0.040 0.000 2.740 33 N HA -0.172 4.576 4.740 0.014 0.000 0.248 33 N C 0.837 176.375 175.510 0.047 0.000 1.062 33 N CA 1.642 54.716 53.050 0.040 0.000 0.704 33 N CB -1.288 37.220 38.487 0.035 0.000 0.968 33 N HN 1.064 nan 8.380 nan 0.000 0.547 34 G N -1.019 107.813 108.800 0.053 0.000 2.148 34 G HA2 -0.394 3.574 3.960 0.014 0.000 0.254 34 G HA3 -0.394 3.574 3.960 0.014 0.000 0.254 34 G C 0.747 175.674 174.900 0.045 0.000 0.981 34 G CA 0.860 45.995 45.100 0.058 0.000 0.670 34 G HN 0.536 nan 8.290 nan 0.000 0.528 35 K N -0.891 119.535 120.400 0.042 0.000 2.379 35 K HA 0.399 4.727 4.320 0.014 0.000 0.194 35 K C 0.490 177.112 176.600 0.036 0.000 1.031 35 K CA 0.699 57.008 56.287 0.036 0.000 1.037 35 K CB 0.946 33.468 32.500 0.038 0.000 0.824 35 K HN 0.296 nan 8.250 nan 0.000 0.516 36 V N 1.807 121.746 119.914 0.041 0.000 2.638 36 V HA 0.299 4.427 4.120 0.014 0.000 0.306 36 V C -0.980 175.122 176.094 0.013 0.000 1.052 36 V CA -0.770 61.556 62.300 0.042 0.000 0.885 36 V CB 1.830 33.701 31.823 0.080 0.000 0.999 36 V HN 0.151 nan 8.190 nan 0.000 0.424 37 M N 4.207 123.789 119.600 -0.029 0.000 2.066 37 M HA 0.482 4.971 4.480 0.014 0.000 0.340 37 M C -1.025 175.264 176.300 -0.019 0.000 1.053 37 M CA -0.452 54.819 55.300 -0.047 0.000 0.983 37 M CB 0.922 33.420 32.600 -0.171 0.000 1.520 37 M HN 0.721 nan 8.290 nan 0.000 0.428 38 D N 6.015 126.448 120.400 0.056 0.000 2.347 38 D HA 0.266 4.914 4.640 0.014 0.000 0.235 38 D C -0.932 175.437 176.300 0.115 0.000 1.149 38 D CA -0.123 53.908 54.000 0.052 0.000 0.850 38 D CB 0.710 41.539 40.800 0.049 0.000 1.061 38 D HN 0.671 nan 8.370 nan 0.000 0.487 39 L N 4.824 126.095 121.223 0.081 0.000 2.342 39 L HA 0.122 4.470 4.340 0.014 0.000 0.285 39 L C 1.622 178.580 176.870 0.147 0.000 1.095 39 L CA -0.557 54.363 54.840 0.134 0.000 0.843 39 L CB 1.126 43.233 42.059 0.081 0.000 1.201 39 L HN 0.387 nan 8.230 nan 0.000 0.445 40 V N -0.484 119.540 119.914 0.182 0.000 3.431 40 V HA 0.200 4.328 4.120 0.014 0.000 0.253 40 V C 0.536 176.784 176.094 0.258 0.000 1.184 40 V CA 0.251 62.654 62.300 0.173 0.000 1.104 40 V CB -0.273 31.628 31.823 0.130 0.000 0.799 40 V HN 0.854 nan 8.190 nan 0.000 0.462 41 H N -0.277 118.871 119.070 0.131 0.000 3.137 41 H HA 0.428 4.986 4.556 0.003 0.000 0.336 41 H C -1.620 173.775 175.328 0.112 0.000 1.055 41 H CA -0.164 55.959 56.048 0.125 0.000 1.349 41 H CB 2.077 31.927 29.762 0.148 0.000 1.939 41 H HN 0.267 nan 8.280 nan 0.000 0.487 42 T N 4.708 119.148 114.554 -0.189 0.000 2.797 42 T HA 0.228 4.586 4.350 0.014 0.000 0.279 42 T C -1.358 173.002 174.700 -0.567 0.000 0.991 42 T CA -0.472 61.418 62.100 -0.349 0.000 0.979 42 T CB 0.941 69.685 68.868 -0.206 0.000 0.943 42 T HN 0.393 nan 8.240 nan 0.000 0.444 43 Y N 3.016 122.743 120.300 -0.956 0.000 2.346 43 Y HA 0.612 5.168 4.550 0.009 0.000 0.332 43 Y C -1.537 173.964 175.900 -0.664 0.000 0.985 43 Y CA -1.030 56.540 58.100 -0.885 0.000 1.112 43 Y CB 1.164 38.889 38.460 -1.225 0.000 1.170 43 Y HN 0.424 nan 8.280 nan 0.000 0.447 44 V N 8.748 127.949 119.914 -1.188 0.000 2.525 44 V HA 0.453 4.581 4.120 0.014 0.000 0.299 44 V C -2.256 173.150 176.094 -1.146 0.000 1.034 44 V CA -1.843 59.869 62.300 -0.979 0.000 0.863 44 V CB 1.671 33.137 31.823 -0.594 0.000 0.999 44 V HN 0.700 nan 8.190 nan 0.000 0.423 45 P HA 0.206 nan 4.420 nan 0.000 0.272 45 P C 0.887 177.934 177.300 -0.421 0.000 1.223 45 P CA -0.034 62.709 63.100 -0.595 0.000 0.784 45 P CB 0.942 32.435 31.700 -0.344 0.000 0.923 46 S N 0.973 116.586 115.700 -0.145 0.000 2.387 46 S HA -0.189 4.289 4.470 0.014 0.000 0.230 46 S C 1.473 176.047 174.600 -0.044 0.000 1.035 46 S CA 1.745 59.906 58.200 -0.066 0.000 1.014 46 S CB -1.095 62.133 63.200 0.047 0.000 0.836 46 S HN 0.717 nan 8.310 nan 0.000 0.466 47 F N 1.008 120.936 119.950 -0.036 0.000 2.604 47 F HA 0.244 4.780 4.527 0.015 0.000 0.298 47 F C 1.361 177.140 175.800 -0.035 0.000 1.131 47 F CA 0.472 58.459 58.000 -0.022 0.000 1.457 47 F CB -0.296 38.703 39.000 -0.002 0.000 1.095 47 F HN -0.026 nan 8.300 nan 0.000 0.574 48 K N 0.397 120.438 120.400 -0.599 0.000 2.358 48 K HA 0.209 4.537 4.320 0.014 0.000 0.200 48 K C 0.314 176.750 176.600 -0.273 0.000 1.030 48 K CA -0.300 55.713 56.287 -0.457 0.000 1.097 48 K CB 0.339 32.464 32.500 -0.624 0.000 0.862 48 K HN 0.182 nan 8.250 nan 0.000 0.534 49 R N 0.016 120.385 120.500 -0.219 0.000 2.641 49 R HA 0.132 4.480 4.340 0.014 0.000 0.269 49 R C 0.924 177.171 176.300 -0.088 0.000 1.074 49 R CA 0.871 56.878 56.100 -0.154 0.000 1.133 49 R CB 0.411 30.637 30.300 -0.123 0.000 1.029 49 R HN 0.326 nan 8.270 nan 0.000 0.488 50 G N 0.990 109.749 108.800 -0.068 0.000 2.175 50 G HA2 -0.240 3.728 3.960 0.014 0.000 0.244 50 G HA3 -0.240 3.728 3.960 0.014 0.000 0.244 50 G C 0.406 175.294 174.900 -0.020 0.000 0.982 50 G CA -0.089 44.992 45.100 -0.033 0.000 0.641 50 G HN 0.512 nan 8.290 nan 0.000 0.527 51 L N 0.170 121.376 121.223 -0.030 0.000 2.728 51 L HA 0.468 4.816 4.340 0.014 0.000 0.238 51 L C 2.037 178.939 176.870 0.054 0.000 1.143 51 L CA 0.457 55.302 54.840 0.008 0.000 0.937 51 L CB 0.201 42.254 42.059 -0.010 0.000 1.225 51 L HN 0.890 nan 8.230 nan 0.000 0.507 52 G N 0.555 109.354 108.800 -0.001 0.000 2.153 52 G HA2 -0.305 3.663 3.960 0.014 0.000 0.252 52 G HA3 -0.305 3.663 3.960 0.014 0.000 0.252 52 G C 0.862 175.740 174.900 -0.036 0.000 0.994 52 G CA 0.542 45.613 45.100 -0.049 0.000 0.698 52 G HN 0.341 nan 8.290 nan 0.000 0.521 53 L N -0.419 120.793 121.223 -0.018 0.000 2.093 53 L HA 0.043 4.391 4.340 0.014 0.000 0.208 53 L C 3.268 180.055 176.870 -0.138 0.000 1.085 53 L CA 1.715 56.547 54.840 -0.013 0.000 0.755 53 L CB -0.653 41.346 42.059 -0.101 0.000 0.904 53 L HN 0.411 nan 8.230 nan 0.000 0.435 54 A N -0.627 122.012 122.820 -0.303 0.000 1.883 54 A HA -0.222 4.106 4.320 0.014 0.000 0.217 54 A C 2.518 179.915 177.584 -0.311 0.000 1.186 54 A CA 2.285 53.999 52.037 -0.538 0.000 0.624 54 A CB -0.649 17.659 19.000 -1.154 0.000 0.822 54 A HN 0.360 nan 8.150 nan 0.000 0.444 55 S N -1.234 114.400 115.700 -0.111 0.000 2.368 55 S HA -0.113 4.365 4.470 0.014 0.000 0.224 55 S C 1.915 176.456 174.600 -0.098 0.000 1.029 55 S CA 0.997 59.222 58.200 0.042 0.000 0.988 55 S CB -0.510 62.792 63.200 0.170 0.000 0.838 55 S HN 0.700 nan 8.310 nan 0.000 0.462 56 H N 1.153 120.204 119.070 -0.032 0.000 2.387 56 H HA 0.045 4.609 4.556 0.013 0.000 0.299 56 H C 2.117 177.379 175.328 -0.110 0.000 1.090 56 H CA 0.996 57.019 56.048 -0.042 0.000 1.332 56 H CB -0.494 29.252 29.762 -0.027 0.000 1.386 56 H HN 0.312 nan 8.280 nan 0.000 0.516 57 L N -0.393 120.819 121.223 -0.018 0.000 2.046 57 L HA -0.200 4.149 4.340 0.014 0.000 0.208 57 L C 2.912 179.653 176.870 -0.214 0.000 1.077 57 L CA 0.988 55.783 54.840 -0.076 0.000 0.747 57 L CB -0.445 41.570 42.059 -0.074 0.000 0.896 57 L HN 0.261 nan 8.230 nan 0.000 0.432 58 C N -1.076 118.013 119.300 -0.352 0.000 2.413 58 C HA -0.142 4.326 4.460 0.014 0.000 0.276 58 C C 2.824 177.436 174.990 -0.631 0.000 1.236 58 C CA 0.567 59.200 59.018 -0.642 0.000 1.735 58 C CB -0.575 26.278 27.740 -1.479 0.000 2.031 58 C HN 0.354 nan 8.230 nan 0.000 0.474 59 V N 1.426 121.053 119.914 -0.478 0.000 2.332 59 V HA -0.250 3.879 4.120 0.014 0.000 0.248 59 V C 2.709 178.648 176.094 -0.258 0.000 1.055 59 V CA 2.269 64.413 62.300 -0.261 0.000 1.038 59 V CB -1.285 30.578 31.823 0.066 0.000 0.651 59 V HN 0.619 nan 8.190 nan 0.000 0.450 60 A N -0.058 122.608 122.820 -0.256 0.000 1.908 60 A HA -0.151 4.177 4.320 0.014 0.000 0.218 60 A C 2.422 179.537 177.584 -0.781 0.000 1.181 60 A CA 2.251 54.067 52.037 -0.369 0.000 0.627 60 A CB -0.786 18.047 19.000 -0.279 0.000 0.818 60 A HN 0.587 nan 8.150 nan 0.000 0.445 61 A N -1.404 120.867 122.820 -0.914 0.000 1.898 61 A HA 0.057 4.385 4.320 0.014 0.000 0.216 61 A C 1.948 179.160 177.584 -0.620 0.000 1.181 61 A CA 1.445 52.839 52.037 -1.071 0.000 0.620 61 A CB -0.686 17.948 19.000 -0.609 0.000 0.819 61 A HN 0.439 nan 8.150 nan 0.000 0.442 62 F N 0.482 120.024 119.950 -0.680 0.000 2.146 62 F HA -0.097 4.444 4.527 0.024 0.000 0.298 62 F C 2.538 178.020 175.800 -0.530 0.000 1.096 62 F CA 1.538 59.101 58.000 -0.729 0.000 1.275 62 F CB -0.165 37.997 39.000 -1.396 0.000 1.008 62 F HN 0.207 nan 8.300 nan 0.000 0.480 63 E N -0.763 119.292 120.200 -0.243 0.000 2.077 63 E HA -0.271 4.087 4.350 0.014 0.000 0.193 63 E C 2.043 178.632 176.600 -0.019 0.000 0.989 63 E CA 1.559 57.974 56.400 0.025 0.000 0.800 63 E CB -0.711 29.025 29.700 0.060 0.000 0.746 63 E HN 0.544 nan 8.360 nan 0.000 0.452 64 H N 0.806 119.728 119.070 -0.248 0.000 2.293 64 H HA -0.065 4.498 4.556 0.011 0.000 0.300 64 H C 1.947 177.210 175.328 -0.109 0.000 1.082 64 H CA 2.286 58.203 56.048 -0.218 0.000 1.308 64 H CB -0.087 29.386 29.762 -0.483 0.000 1.375 64 H HN 0.139 nan 8.280 nan 0.000 0.495 65 A N -0.523 122.207 122.820 -0.150 0.000 1.902 65 A HA -0.194 4.134 4.320 0.014 0.000 0.217 65 A C 2.640 180.195 177.584 -0.049 0.000 1.181 65 A CA 1.909 53.861 52.037 -0.141 0.000 0.623 65 A CB -1.256 17.605 19.000 -0.231 0.000 0.818 65 A HN 0.529 nan 8.150 nan 0.000 0.443 66 S N -0.757 114.958 115.700 0.025 0.000 2.356 66 S HA -0.152 4.326 4.470 0.014 0.000 0.223 66 S C 2.342 176.966 174.600 0.040 0.000 1.032 66 S CA 1.905 60.175 58.200 0.117 0.000 1.005 66 S CB -0.451 62.938 63.200 0.316 0.000 0.867 66 S HN 0.628 nan 8.310 nan 0.000 0.449 67 S N -0.376 115.323 115.700 -0.002 0.000 2.399 67 S HA -0.119 4.359 4.470 0.014 0.000 0.231 67 S C 1.292 175.749 174.600 -0.237 0.000 1.022 67 S CA 1.411 59.546 58.200 -0.108 0.000 0.983 67 S CB -0.455 62.660 63.200 -0.142 0.000 0.803 67 S HN 0.778 nan 8.310 nan 0.000 0.480 68 H N 0.327 119.272 119.070 -0.209 0.000 2.529 68 H HA 0.444 5.010 4.556 0.017 0.000 0.277 68 H C 0.839 176.103 175.328 -0.105 0.000 1.004 68 H CA 0.438 56.375 56.048 -0.185 0.000 1.167 68 H CB 0.240 29.814 29.762 -0.314 0.000 1.445 68 H HN 0.210 nan 8.280 nan 0.000 0.554 69 S N 0.266 115.968 115.700 0.003 0.000 3.641 69 S HA -0.176 4.302 4.470 0.014 0.000 0.346 69 S C 0.163 174.768 174.600 0.008 0.000 1.074 69 S CA 0.325 58.529 58.200 0.006 0.000 1.026 69 S CB -1.769 61.431 63.200 -0.002 0.000 0.908 69 S HN 0.375 nan 8.310 nan 0.000 0.479 70 I N 1.977 122.547 120.570 -0.000 0.000 2.428 70 I HA 0.352 4.530 4.170 0.014 0.000 0.296 70 I C 0.858 176.957 176.117 -0.030 0.000 0.985 70 I CA -0.355 60.934 61.300 -0.018 0.000 1.260 70 I CB 1.648 39.620 38.000 -0.046 0.000 1.389 70 I HN 0.364 nan 8.210 nan 0.000 0.484 71 S N 6.568 122.258 115.700 -0.016 0.000 2.672 71 S HA 0.636 5.114 4.470 0.014 0.000 0.276 71 S C -0.472 174.105 174.600 -0.038 0.000 1.207 71 S CA -0.791 57.403 58.200 -0.010 0.000 1.002 71 S CB 1.685 64.895 63.200 0.015 0.000 0.998 71 S HN 0.377 nan 8.310 nan 0.000 0.542 72 I N 1.756 122.289 120.570 -0.062 0.000 2.474 72 I HA 0.373 4.551 4.170 0.014 0.000 0.294 72 I C -0.697 175.386 176.117 -0.058 0.000 1.005 72 I CA -0.840 60.374 61.300 -0.142 0.000 1.113 72 I CB 1.780 39.541 38.000 -0.399 0.000 1.289 72 I HN 0.596 nan 8.210 nan 0.000 0.436 73 I N 7.578 128.108 120.570 -0.066 0.000 2.321 73 I HA 0.280 4.458 4.170 0.014 0.000 0.291 73 I C -2.147 173.950 176.117 -0.033 0.000 0.998 73 I CA -2.509 58.746 61.300 -0.075 0.000 1.227 73 I CB 1.285 39.235 38.000 -0.084 0.000 1.368 73 I HN 0.216 nan 8.210 nan 0.000 0.466 74 P HA 0.254 nan 4.420 nan 0.000 0.214 74 P C 0.380 177.733 177.300 0.089 0.000 1.849 74 P CA -0.160 62.999 63.100 0.097 0.000 1.022 74 P CB 0.652 32.471 31.700 0.198 0.000 1.912 75 S N 0.262 116.004 115.700 0.071 0.000 2.371 75 S HA -0.062 4.416 4.470 0.014 0.000 0.224 75 S C 1.165 175.832 174.600 0.112 0.000 1.029 75 S CA 0.178 58.421 58.200 0.072 0.000 0.978 75 S CB -0.560 62.674 63.200 0.056 0.000 0.833 75 S HN 0.550 nan 8.310 nan 0.000 0.466 76 C N 4.049 123.434 119.300 0.143 0.000 2.538 76 C HA 0.115 4.583 4.460 0.014 0.000 0.408 76 C C 2.278 177.373 174.990 0.174 0.000 1.421 76 C CA 0.133 59.257 59.018 0.176 0.000 1.642 76 C CB -0.540 27.320 27.740 0.200 0.000 2.553 76 C HN 0.644 nan 8.230 nan 0.000 0.604 77 S N 4.111 119.911 115.700 0.167 0.000 2.423 77 S HA -0.207 4.271 4.470 0.014 0.000 0.231 77 S C 1.559 176.245 174.600 0.143 0.000 1.014 77 S CA 1.506 59.791 58.200 0.142 0.000 0.965 77 S CB -0.700 62.574 63.200 0.122 0.000 0.785 77 S HN 0.998 nan 8.310 nan 0.000 0.495 78 Y N 2.626 122.977 120.300 0.084 0.000 2.145 78 Y HA -0.094 4.460 4.550 0.005 0.000 0.286 78 Y C 2.339 178.312 175.900 0.122 0.000 1.145 78 Y CA 1.517 59.661 58.100 0.073 0.000 1.148 78 Y CB -0.565 37.910 38.460 0.025 0.000 0.981 78 Y HN 0.130 nan 8.280 nan 0.000 0.507 79 V N 0.028 120.062 119.914 0.200 0.000 2.295 79 V HA -0.323 3.805 4.120 0.014 0.000 0.246 79 V C 2.601 178.805 176.094 0.182 0.000 1.049 79 V CA 2.269 64.703 62.300 0.225 0.000 1.024 79 V CB -1.232 30.764 31.823 0.288 0.000 0.648 79 V HN 0.634 nan 8.190 nan 0.000 0.447 80 S N -0.148 115.653 115.700 0.169 0.000 2.377 80 S HA -0.152 4.326 4.470 0.014 0.000 0.223 80 S C 1.524 176.171 174.600 0.078 0.000 1.030 80 S CA 1.370 59.689 58.200 0.198 0.000 0.970 80 S CB -0.332 63.026 63.200 0.263 0.000 0.830 80 S HN 0.581 nan 8.310 nan 0.000 0.473 81 D N 0.578 120.981 120.400 0.004 0.000 2.346 81 D HA 0.212 4.860 4.640 0.014 0.000 0.206 81 D C 1.372 177.597 176.300 -0.125 0.000 1.001 81 D CA 0.937 54.909 54.000 -0.046 0.000 0.871 81 D CB 0.253 41.041 40.800 -0.019 0.000 0.943 81 D HN 0.488 nan 8.370 nan 0.000 0.518 82 T N -0.671 113.727 114.554 -0.259 0.000 3.221 82 T HA 0.064 4.422 4.350 0.014 0.000 0.250 82 T C 1.363 175.865 174.700 -0.331 0.000 0.988 82 T CA -0.361 61.516 62.100 -0.372 0.000 1.163 82 T CB -0.136 68.323 68.868 -0.681 0.000 1.098 82 T HN -0.047 nan 8.240 nan 0.000 0.422 83 F N 2.309 121.922 119.950 -0.562 0.000 2.075 83 F HA 0.107 4.641 4.527 0.013 0.000 0.297 83 F C 1.896 177.582 175.800 -0.190 0.000 1.113 83 F CA 1.283 59.090 58.000 -0.322 0.000 1.218 83 F CB -0.543 38.312 39.000 -0.242 0.000 0.984 83 F HN 0.013 nan 8.300 nan 0.000 0.472 84 L N 0.005 121.158 121.223 -0.116 0.000 2.056 84 L HA -0.131 4.217 4.340 0.014 0.000 0.207 84 L C -0.530 176.237 176.870 -0.171 0.000 1.078 84 L CA 1.210 55.967 54.840 -0.138 0.000 0.749 84 L CB -1.906 40.224 42.059 0.118 0.000 0.901 84 L HN 0.114 nan 8.230 nan 0.000 0.433 85 P HA -0.127 nan 4.420 nan 0.000 0.218 85 P C 1.245 178.447 177.300 -0.164 0.000 1.149 85 P CA 1.294 64.312 63.100 -0.136 0.000 0.817 85 P CB -0.008 31.621 31.700 -0.118 0.000 0.785 86 R N -1.302 119.069 120.500 -0.215 0.000 2.240 86 R HA 0.120 4.468 4.340 0.014 0.000 0.203 86 R C 0.266 176.409 176.300 -0.262 0.000 1.011 86 R CA 0.611 56.586 56.100 -0.209 0.000 1.007 86 R CB -0.166 30.021 30.300 -0.188 0.000 0.911 86 R HN 0.221 nan 8.270 nan 0.000 0.468 87 N N 0.742 119.217 118.700 -0.376 0.000 2.723 87 N HA 0.118 4.866 4.740 0.014 0.000 0.290 87 N C -2.323 173.029 175.510 -0.263 0.000 1.882 87 N CA -0.905 51.914 53.050 -0.384 0.000 0.851 87 N CB 1.625 39.694 38.487 -0.695 0.000 1.234 87 N HN 0.010 nan 8.380 nan 0.000 0.491 88 P HA -0.082 nan 4.420 nan 0.000 0.226 88 P C 1.386 178.630 177.300 -0.094 0.000 1.153 88 P CA 0.880 63.916 63.100 -0.107 0.000 0.777 88 P CB 0.211 31.854 31.700 -0.095 0.000 0.794 89 S N -2.226 113.363 115.700 -0.184 0.000 2.469 89 S HA -0.130 4.348 4.470 0.014 0.000 0.238 89 S C 1.662 176.106 174.600 -0.261 0.000 0.998 89 S CA 0.289 58.337 58.200 -0.253 0.000 0.957 89 S CB -1.455 61.517 63.200 -0.380 0.000 0.764 89 S HN 0.256 nan 8.310 nan 0.000 0.514 90 W N 1.873 123.122 121.300 -0.085 0.000 2.905 90 W HA 0.352 5.025 4.660 0.023 0.000 0.251 90 W C 2.242 178.846 176.519 0.141 0.000 1.305 90 W CA -0.515 56.842 57.345 0.020 0.000 1.465 90 W CB 0.088 29.440 29.460 -0.180 0.000 1.122 90 W HN 0.233 nan 8.180 nan 0.000 0.659 91 K N 0.328 120.893 120.400 0.276 0.000 2.113 91 K HA -0.192 4.137 4.320 0.014 0.000 0.208 91 K C -0.792 175.963 176.600 0.257 0.000 1.047 91 K CA 1.357 57.805 56.287 0.269 0.000 0.928 91 K CB -1.463 31.136 32.500 0.165 0.000 0.716 91 K HN 0.073 nan 8.250 nan 0.000 0.446 92 P HA -0.151 nan 4.420 nan 0.000 0.223 92 P C 0.829 178.239 177.300 0.184 0.000 1.144 92 P CA 0.853 64.044 63.100 0.152 0.000 0.783 92 P CB 0.128 31.884 31.700 0.093 0.000 0.771 93 L N -1.479 119.921 121.223 0.295 0.000 2.291 93 L HA -0.009 4.339 4.340 0.014 0.000 0.214 93 L C 1.026 177.994 176.870 0.163 0.000 1.120 93 L CA 0.759 55.749 54.840 0.251 0.000 0.799 93 L CB -0.852 41.443 42.059 0.394 0.000 0.925 93 L HN -0.002 nan 8.230 nan 0.000 0.446 94 I N 0.238 120.937 120.570 0.213 0.000 2.648 94 I HA -0.054 4.125 4.170 0.014 0.000 0.284 94 I C 1.085 177.270 176.117 0.113 0.000 1.153 94 I CA -0.165 61.226 61.300 0.152 0.000 1.426 94 I CB -0.227 37.893 38.000 0.199 0.000 1.381 94 I HN 0.128 nan 8.210 nan 0.000 0.571 95 H N 5.567 124.621 119.070 -0.028 0.000 3.064 95 H HA -0.049 4.529 4.556 0.036 0.000 0.329 95 H C 1.135 176.447 175.328 -0.026 0.000 1.020 95 H CA 0.742 56.772 56.048 -0.031 0.000 1.402 95 H CB 1.038 30.765 29.762 -0.057 0.000 1.379 95 H HN 0.695 nan 8.280 nan 0.000 0.594 96 S N 3.419 119.119 115.700 -0.000 0.000 2.447 96 S HA -0.089 4.389 4.470 0.014 0.000 0.233 96 S C 1.273 175.974 174.600 0.169 0.000 1.006 96 S CA 0.733 58.976 58.200 0.072 0.000 0.957 96 S CB 0.208 63.402 63.200 -0.010 0.000 0.773 96 S HN 0.652 nan 8.310 nan 0.000 0.507 97 E N 1.002 121.420 120.200 0.364 0.000 2.478 97 E HA 0.143 4.501 4.350 0.014 0.000 0.194 97 E C 1.977 178.613 176.600 0.059 0.000 1.045 97 E CA 0.124 56.644 56.400 0.200 0.000 0.868 97 E CB -0.160 29.664 29.700 0.206 0.000 0.885 97 E HN 0.424 nan 8.360 nan 0.000 0.505 98 V N 2.259 122.159 119.914 -0.023 0.000 2.231 98 V HA -0.248 3.880 4.120 0.014 0.000 0.248 98 V C 1.488 177.474 176.094 -0.181 0.000 1.054 98 V CA 1.691 63.819 62.300 -0.287 0.000 1.015 98 V CB -1.049 30.410 31.823 -0.607 0.000 0.638 98 V HN 0.355 nan 8.190 nan 0.000 0.444 99 F N 0.000 119.990 119.950 0.066 0.000 2.286 99 F HA 0.000 4.552 4.527 0.042 0.000 0.279 99 F CA 0.000 58.047 58.000 0.078 0.000 1.383 99 F CB 0.000 39.037 39.000 0.062 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574