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 1fzm_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.136 176.117 0.031 0.000 1.063 1 I CA 0.000 61.268 61.300 -0.054 0.000 1.566 1 I CB 0.000 37.931 38.000 -0.115 0.000 1.214 2 Q N 2.941 122.787 119.800 0.077 0.000 2.292 2 Q HA 0.578 4.918 4.340 -0.000 0.000 0.270 2 Q C -1.855 174.245 176.000 0.166 0.000 1.024 2 Q CA -0.805 55.094 55.803 0.159 0.000 0.768 2 Q CB 2.312 31.124 28.738 0.123 0.000 1.250 2 Q HN 0.676 nan 8.270 nan 0.000 0.447 3 K N 2.314 122.857 120.400 0.238 0.000 2.397 3 K HA 0.410 4.730 4.320 -0.000 0.000 0.253 3 K C -1.072 175.622 176.600 0.157 0.000 0.932 3 K CA -0.723 55.670 56.287 0.176 0.000 0.795 3 K CB 2.173 34.773 32.500 0.166 0.000 1.159 3 K HN 0.521 nan 8.250 nan 0.000 0.424 4 T N 4.563 119.174 114.554 0.095 0.000 2.884 4 T HA 0.162 4.512 4.350 -0.000 0.000 0.298 4 T C -2.114 172.570 174.700 -0.028 0.000 0.998 4 T CA -1.151 60.969 62.100 0.034 0.000 1.124 4 T CB 0.424 69.318 68.868 0.044 0.000 0.931 4 T HN 0.361 nan 8.240 nan 0.000 0.531 5 P HA 0.131 nan 4.420 nan 0.000 0.275 5 P C -0.802 176.448 177.300 -0.084 0.000 1.228 5 P CA -0.578 62.449 63.100 -0.122 0.000 0.786 5 P CB 0.696 32.180 31.700 -0.360 0.000 0.927 6 Q N 2.240 121.996 119.800 -0.073 0.000 2.257 6 Q HA 0.479 4.819 4.340 -0.000 0.000 0.255 6 Q C -0.045 175.924 176.000 -0.051 0.000 0.920 6 Q CA -0.375 55.398 55.803 -0.049 0.000 0.927 6 Q CB 1.346 30.055 28.738 -0.048 0.000 1.229 6 Q HN 0.486 nan 8.270 nan 0.000 0.433 7 I N 2.475 123.036 120.570 -0.015 0.000 2.382 7 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 7 I C -0.147 176.018 176.117 0.080 0.000 1.002 7 I CA -0.483 60.821 61.300 0.006 0.000 1.135 7 I CB 1.300 39.284 38.000 -0.026 0.000 1.288 7 I HN 0.284 nan 8.210 nan 0.000 0.448 8 Q N 5.503 125.398 119.800 0.160 0.000 2.331 8 Q HA 0.608 4.948 4.340 -0.000 0.000 0.267 8 Q C -1.219 174.979 176.000 0.330 0.000 1.006 8 Q CA -0.741 55.226 55.803 0.273 0.000 0.818 8 Q CB 3.318 32.266 28.738 0.351 0.000 1.276 8 Q HN 0.411 nan 8.270 nan 0.000 0.450 9 V N 3.910 124.007 119.914 0.306 0.000 2.417 9 V HA 0.631 4.751 4.120 -0.000 0.000 0.291 9 V C -1.050 175.273 176.094 0.381 0.000 1.024 9 V CA -0.701 61.713 62.300 0.190 0.000 0.861 9 V CB 0.436 32.350 31.823 0.153 0.000 0.985 9 V HN 0.736 nan 8.190 nan 0.000 0.436 10 Y N 1.548 121.889 120.300 0.068 0.000 2.641 10 Y HA 0.743 5.293 4.550 -0.000 0.000 0.333 10 Y C -0.329 175.535 175.900 -0.060 0.000 1.174 10 Y CA -1.213 56.961 58.100 0.122 0.000 1.057 10 Y CB 0.916 39.447 38.460 0.118 0.000 1.322 10 Y HN 0.567 nan 8.280 nan 0.000 0.457 11 S N 0.897 116.711 115.700 0.191 0.000 2.687 11 S HA 0.512 4.981 4.470 -0.000 0.000 0.283 11 S C 0.743 175.430 174.600 0.145 0.000 1.170 11 S CA -0.506 57.733 58.200 0.064 0.000 1.008 11 S CB 2.207 65.545 63.200 0.229 0.000 1.026 11 S HN 0.979 nan 8.310 nan 0.000 0.541 12 R N 0.763 121.275 120.500 0.021 0.000 2.066 12 R HA 0.039 4.379 4.340 -0.000 0.000 0.232 12 R C 0.275 176.462 176.300 -0.189 0.000 1.131 12 R CA 1.536 57.559 56.100 -0.129 0.000 0.955 12 R CB -0.465 29.651 30.300 -0.307 0.000 0.851 12 R HN 0.814 nan 8.270 nan 0.000 0.432 13 H N -0.727 118.402 119.070 0.098 0.000 2.670 13 H HA 0.395 4.951 4.556 -0.000 0.000 0.361 13 H C -2.283 173.121 175.328 0.126 0.000 1.169 13 H CA -2.824 53.273 56.048 0.083 0.000 1.198 13 H CB 1.186 30.973 29.762 0.041 0.000 1.700 13 H HN -0.010 nan 8.280 nan 0.000 0.542 14 P HA 0.021 nan 4.420 nan 0.000 0.267 14 P C -2.315 175.106 177.300 0.201 0.000 1.205 14 P CA -0.844 62.375 63.100 0.197 0.000 0.765 14 P CB -0.109 31.668 31.700 0.128 0.000 0.828 15 P HA 0.037 nan 4.420 nan 0.000 0.267 15 P C -0.697 176.679 177.300 0.127 0.000 1.209 15 P CA 0.562 63.813 63.100 0.251 0.000 0.763 15 P CB 0.775 32.746 31.700 0.452 0.000 0.816 16 E N 2.467 122.708 120.200 0.068 0.000 2.265 16 E HA 0.205 4.555 4.350 -0.000 0.000 0.262 16 E C -0.453 176.151 176.600 0.006 0.000 0.889 16 E CA -0.910 55.508 56.400 0.029 0.000 0.789 16 E CB 1.099 30.801 29.700 0.003 0.000 1.221 16 E HN 0.384 nan 8.360 nan 0.000 0.414 17 N N 1.363 120.077 118.700 0.023 0.000 2.359 17 N HA -0.009 4.731 4.740 -0.000 0.000 0.261 17 N C 1.070 176.576 175.510 -0.007 0.000 1.267 17 N CA 1.513 54.574 53.050 0.019 0.000 0.864 17 N CB 0.970 39.479 38.487 0.036 0.000 1.063 17 N HN 0.961 nan 8.380 nan 0.000 0.474 18 G N 1.504 110.291 108.800 -0.021 0.000 2.195 18 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.246 18 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.246 18 G C -0.092 174.777 174.900 -0.050 0.000 0.984 18 G CA 0.006 45.090 45.100 -0.027 0.000 0.633 18 G HN 0.549 nan 8.290 nan 0.000 0.525 19 K N 1.287 121.642 120.400 -0.074 0.000 2.235 19 K HA 0.486 4.806 4.320 -0.000 0.000 0.266 19 K C -2.659 173.862 176.600 -0.133 0.000 0.980 19 K CA -2.079 54.156 56.287 -0.088 0.000 0.849 19 K CB 2.032 34.483 32.500 -0.081 0.000 1.098 19 K HN -0.028 nan 8.250 nan 0.000 0.445 20 P HA -0.061 nan 4.420 nan 0.000 0.264 20 P C -0.647 176.594 177.300 -0.099 0.000 1.179 20 P CA 0.286 63.321 63.100 -0.108 0.000 0.763 20 P CB 0.490 32.163 31.700 -0.044 0.000 0.806 21 N N 1.816 120.424 118.700 -0.152 0.000 3.344 21 N HA 0.528 5.268 4.740 -0.000 0.000 0.296 21 N C -1.659 173.918 175.510 0.113 0.000 1.571 21 N CA -0.501 52.523 53.050 -0.043 0.000 0.844 21 N CB 1.251 39.570 38.487 -0.279 0.000 1.718 21 N HN 0.121 nan 8.380 nan 0.000 0.589 22 I N 1.656 122.355 120.570 0.214 0.000 2.534 22 I HA 0.329 4.498 4.170 -0.000 0.000 0.288 22 I C -1.061 175.060 176.117 0.007 0.000 1.077 22 I CA -0.765 60.625 61.300 0.150 0.000 1.051 22 I CB 2.380 40.374 38.000 -0.010 0.000 1.234 22 I HN 0.311 nan 8.210 nan 0.000 0.425 23 L N 7.470 128.474 121.223 -0.364 0.000 2.309 23 L HA 0.553 4.893 4.340 -0.000 0.000 0.282 23 L C -0.690 175.861 176.870 -0.532 0.000 1.036 23 L CA 0.032 54.391 54.840 -0.802 0.000 0.806 23 L CB 1.008 42.127 42.059 -1.567 0.000 1.220 23 L HN 0.496 nan 8.230 nan 0.000 0.429 24 N N 3.373 121.696 118.700 -0.627 0.000 2.269 24 N HA 0.414 5.154 4.740 -0.000 0.000 0.304 24 N C -1.607 173.551 175.510 -0.588 0.000 1.072 24 N CA -0.383 52.285 53.050 -0.637 0.000 0.802 24 N CB 2.124 39.962 38.487 -1.081 0.000 1.348 24 N HN 0.586 nan 8.380 nan 0.000 0.484 25 c N 3.402 121.826 118.600 -0.293 0.000 2.455 25 c HA 0.368 4.938 4.570 -0.000 0.000 0.321 25 c C -1.090 173.052 174.090 0.088 0.000 1.102 25 c CA -0.664 55.598 56.329 -0.111 0.000 1.413 25 c CB -1.334 41.122 42.510 -0.090 0.000 1.952 25 c HN 0.658 nan 8.230 nan 0.000 0.428 26 Y N 5.325 125.650 120.300 0.041 0.000 2.367 26 Y HA 0.610 5.160 4.550 -0.000 0.000 0.342 26 Y C -0.260 175.705 175.900 0.109 0.000 0.979 26 Y CA -0.427 57.761 58.100 0.146 0.000 1.161 26 Y CB 1.277 39.925 38.460 0.313 0.000 1.155 26 Y HN 0.517 nan 8.280 nan 0.000 0.503 27 V N 6.582 126.486 119.914 -0.017 0.000 2.347 27 V HA 0.521 4.641 4.120 -0.000 0.000 0.280 27 V C 0.021 176.024 176.094 -0.151 0.000 1.021 27 V CA -0.388 61.852 62.300 -0.099 0.000 0.847 27 V CB 1.139 32.886 31.823 -0.127 0.000 0.990 27 V HN 0.873 nan 8.190 nan 0.000 0.444 28 T N 0.978 115.376 114.554 -0.260 0.000 2.864 28 T HA 0.562 4.912 4.350 -0.000 0.000 0.289 28 T C -0.185 174.293 174.700 -0.370 0.000 1.082 28 T CA -0.632 61.099 62.100 -0.614 0.000 1.009 28 T CB 1.748 69.939 68.868 -1.128 0.000 1.234 28 T HN 0.581 nan 8.240 nan 0.000 0.526 29 Q N -0.072 119.313 119.800 -0.693 0.000 2.457 29 Q HA -0.163 4.176 4.340 -0.000 0.000 0.283 29 Q C -0.740 175.267 176.000 0.012 0.000 1.234 29 Q CA 0.716 56.380 55.803 -0.231 0.000 0.877 29 Q CB -2.218 26.443 28.738 -0.129 0.000 1.250 29 Q HN 0.686 nan 8.270 nan 0.000 0.481 30 F N -2.427 117.481 119.950 -0.070 0.000 2.523 30 F HA 0.901 5.428 4.527 0.000 0.000 0.329 30 F C -0.002 175.922 175.800 0.206 0.000 1.061 30 F CA -1.130 56.836 58.000 -0.056 0.000 0.967 30 F CB 1.520 40.305 39.000 -0.359 0.000 1.218 30 F HN 0.023 nan 8.300 nan 0.000 0.480 31 H N 0.899 120.173 119.070 0.340 0.000 3.151 31 H HA 0.275 4.831 4.556 -0.000 0.000 0.333 31 H C -3.093 172.468 175.328 0.388 0.000 1.093 31 H CA -1.300 54.949 56.048 0.334 0.000 1.342 31 H CB 2.951 32.852 29.762 0.233 0.000 1.983 31 H HN 0.505 nan 8.280 nan 0.000 0.503 32 P HA 0.087 nan 4.420 nan 0.000 0.274 32 P C -2.184 175.085 177.300 -0.052 0.000 1.260 32 P CA -0.964 62.179 63.100 0.072 0.000 0.793 32 P CB 0.884 32.569 31.700 -0.025 0.000 1.048 33 P HA -0.114 nan 4.420 nan 0.000 0.221 33 P C 0.338 177.593 177.300 -0.076 0.000 1.150 33 P CA 1.131 63.826 63.100 -0.675 0.000 0.800 33 P CB -0.359 30.615 31.700 -1.210 0.000 0.787 34 H N 0.221 119.234 119.070 -0.096 0.000 3.070 34 H HA 0.250 4.806 4.556 -0.000 0.000 0.313 34 H C 0.365 175.694 175.328 0.002 0.000 0.997 34 H CA -0.007 56.006 56.048 -0.058 0.000 1.438 34 H CB 0.183 29.893 29.762 -0.088 0.000 1.455 34 H HN 0.113 nan 8.280 nan 0.000 0.575 35 I N 2.109 122.733 120.570 0.090 0.000 2.882 35 I HA 0.146 4.316 4.170 -0.000 0.000 0.298 35 I C -1.515 174.568 176.117 -0.057 0.000 1.462 35 I CA -0.531 60.762 61.300 -0.011 0.000 1.000 35 I CB 2.313 40.193 38.000 -0.200 0.000 1.340 35 I HN 0.617 nan 8.210 nan 0.000 0.462 36 E N 6.835 126.988 120.200 -0.079 0.000 2.199 36 E HA 0.598 4.948 4.350 -0.000 0.000 0.265 36 E C -1.764 174.782 176.600 -0.091 0.000 0.882 36 E CA -0.608 55.747 56.400 -0.074 0.000 0.759 36 E CB 1.696 31.357 29.700 -0.066 0.000 1.148 36 E HN 0.477 nan 8.360 nan 0.000 0.412 37 I N 3.843 124.364 120.570 -0.081 0.000 2.447 37 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 37 I C -0.557 175.518 176.117 -0.070 0.000 1.023 37 I CA -0.602 60.648 61.300 -0.085 0.000 1.083 37 I CB 1.896 39.848 38.000 -0.080 0.000 1.245 37 I HN 0.410 nan 8.210 nan 0.000 0.434 38 Q N 6.584 126.340 119.800 -0.074 0.000 2.356 38 Q HA 0.633 4.973 4.340 -0.000 0.000 0.270 38 Q C -1.165 174.790 176.000 -0.074 0.000 1.058 38 Q CA -0.812 54.951 55.803 -0.068 0.000 0.802 38 Q CB 3.452 32.154 28.738 -0.060 0.000 1.303 38 Q HN 0.557 nan 8.270 nan 0.000 0.444 39 M N 3.207 122.765 119.600 -0.071 0.000 2.300 39 M HA 0.514 4.994 4.480 -0.000 0.000 0.348 39 M C -0.972 175.301 176.300 -0.045 0.000 1.151 39 M CA -0.466 54.792 55.300 -0.071 0.000 1.046 39 M CB 1.034 33.579 32.600 -0.092 0.000 1.647 39 M HN 0.385 nan 8.290 nan 0.000 0.451 40 L N 2.589 123.793 121.223 -0.032 0.000 2.381 40 L HA 0.623 4.963 4.340 -0.000 0.000 0.268 40 L C -0.493 176.350 176.870 -0.045 0.000 0.997 40 L CA -0.815 54.006 54.840 -0.032 0.000 0.818 40 L CB 2.096 44.129 42.059 -0.044 0.000 1.310 40 L HN 0.608 nan 8.230 nan 0.000 0.416 41 K N 2.709 123.041 120.400 -0.113 0.000 2.450 41 K HA 0.309 4.629 4.320 -0.000 0.000 0.257 41 K C -0.504 175.958 176.600 -0.229 0.000 0.953 41 K CA -0.482 55.602 56.287 -0.338 0.000 0.844 41 K CB 0.734 33.078 32.500 -0.260 0.000 1.103 41 K HN 0.669 nan 8.250 nan 0.000 0.429 42 N N 3.206 121.764 118.700 -0.237 0.000 2.727 42 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 42 N C 0.519 175.998 175.510 -0.051 0.000 1.048 42 N CA 1.524 54.509 53.050 -0.108 0.000 0.714 42 N CB -1.303 37.126 38.487 -0.097 0.000 0.959 42 N HN 1.115 nan 8.380 nan 0.000 0.544 43 G N -1.142 107.638 108.800 -0.033 0.000 2.184 43 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.264 43 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.264 43 G C 0.024 174.912 174.900 -0.021 0.000 0.975 43 G CA 1.000 46.095 45.100 -0.009 0.000 0.642 43 G HN 0.688 nan 8.290 nan 0.000 0.536 44 K N 0.541 120.919 120.400 -0.036 0.000 2.207 44 K HA 0.525 4.845 4.320 -0.000 0.000 0.255 44 K C 0.466 177.047 176.600 -0.032 0.000 0.941 44 K CA -0.896 55.373 56.287 -0.030 0.000 0.825 44 K CB 0.928 33.411 32.500 -0.027 0.000 1.119 44 K HN 0.138 nan 8.250 nan 0.000 0.430 45 K N 4.448 124.832 120.400 -0.027 0.000 2.448 45 K HA 0.051 4.371 4.320 -0.000 0.000 0.278 45 K C -0.516 176.071 176.600 -0.021 0.000 1.009 45 K CA -0.019 56.252 56.287 -0.028 0.000 0.995 45 K CB 0.353 32.837 32.500 -0.028 0.000 0.917 45 K HN 0.499 nan 8.250 nan 0.000 0.481 46 I N 7.493 128.051 120.570 -0.020 0.000 2.371 46 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 46 I C -1.624 174.481 176.117 -0.019 0.000 1.028 46 I CA -2.200 59.096 61.300 -0.008 0.000 1.345 46 I CB 1.151 39.151 38.000 0.000 0.000 1.407 46 I HN 0.653 nan 8.210 nan 0.000 0.501 47 P HA 0.155 nan 4.420 nan 0.000 0.281 47 P C -0.855 176.430 177.300 -0.025 0.000 1.249 47 P CA -0.483 62.606 63.100 -0.018 0.000 0.810 47 P CB 0.799 32.493 31.700 -0.010 0.000 1.008 48 K N -0.855 119.526 120.400 -0.032 0.000 3.150 48 K HA -0.089 4.231 4.320 -0.000 0.000 0.267 48 K C -0.125 176.436 176.600 -0.066 0.000 1.028 48 K CA 0.041 56.304 56.287 -0.041 0.000 0.753 48 K CB -1.957 30.526 32.500 -0.028 0.000 1.288 48 K HN 0.246 nan 8.250 nan 0.000 0.473 49 V N 1.486 121.352 119.914 -0.081 0.000 2.686 49 V HA 0.022 4.142 4.120 -0.000 0.000 0.295 49 V C 0.952 176.944 176.094 -0.170 0.000 1.055 49 V CA 0.023 62.247 62.300 -0.127 0.000 1.050 49 V CB 1.235 32.990 31.823 -0.113 0.000 0.984 49 V HN 0.189 nan 8.190 nan 0.000 0.482 50 E N 4.561 124.576 120.200 -0.307 0.000 2.200 50 E HA 0.380 4.730 4.350 -0.000 0.000 0.283 50 E C -0.846 175.562 176.600 -0.320 0.000 1.015 50 E CA -0.658 55.527 56.400 -0.359 0.000 0.819 50 E CB 1.239 30.600 29.700 -0.565 0.000 1.081 50 E HN 0.403 nan 8.360 nan 0.000 0.397 51 M N 2.324 121.847 119.600 -0.129 0.000 2.238 51 M HA 0.318 4.798 4.480 -0.000 0.000 0.350 51 M C -0.037 176.290 176.300 0.045 0.000 1.138 51 M CA -0.412 54.876 55.300 -0.021 0.000 1.040 51 M CB 0.771 33.378 32.600 0.011 0.000 1.639 51 M HN 0.628 nan 8.290 nan 0.000 0.451 52 S N 0.647 116.422 115.700 0.124 0.000 2.727 52 S HA 0.510 4.979 4.470 -0.000 0.000 0.278 52 S C -0.793 173.917 174.600 0.182 0.000 1.186 52 S CA -0.849 57.442 58.200 0.151 0.000 0.836 52 S CB 1.610 64.927 63.200 0.194 0.000 1.186 52 S HN 0.777 nan 8.310 nan 0.000 0.499 53 D N 0.199 120.686 120.400 0.146 0.000 2.723 53 D HA -0.156 4.484 4.640 -0.000 0.000 0.236 53 D C -0.252 176.167 176.300 0.198 0.000 1.138 53 D CA 0.977 55.069 54.000 0.154 0.000 0.676 53 D CB -0.919 39.986 40.800 0.175 0.000 1.069 53 D HN 0.706 nan 8.370 nan 0.000 0.430 54 M N 1.096 120.792 119.600 0.160 0.000 2.185 54 M HA 0.212 4.692 4.480 -0.000 0.000 0.357 54 M C 0.287 176.616 176.300 0.048 0.000 1.260 54 M CA 0.443 55.854 55.300 0.185 0.000 1.124 54 M CB 0.787 33.515 32.600 0.214 0.000 1.600 54 M HN 0.207 nan 8.290 nan 0.000 0.467 55 S N 3.907 119.618 115.700 0.020 0.000 2.672 55 S HA 0.813 5.283 4.470 -0.000 0.000 0.271 55 S C -1.348 173.104 174.600 -0.247 0.000 1.171 55 S CA -0.932 57.069 58.200 -0.331 0.000 0.817 55 S CB 1.344 64.376 63.200 -0.280 0.000 1.150 55 S HN 0.654 nan 8.310 nan 0.000 0.478 56 F N 0.770 120.587 119.950 -0.221 0.000 2.603 56 F HA 0.842 5.369 4.527 -0.000 0.000 0.317 56 F C 0.527 176.124 175.800 -0.339 0.000 1.066 56 F CA -0.809 57.015 58.000 -0.294 0.000 0.941 56 F CB 1.379 40.168 39.000 -0.352 0.000 1.291 56 F HN 0.865 nan 8.300 nan 0.000 0.472 57 S N 0.417 116.059 115.700 -0.097 0.000 2.694 57 S HA 0.328 4.797 4.470 -0.000 0.000 0.278 57 S C 1.002 175.419 174.600 -0.305 0.000 1.152 57 S CA -0.503 57.562 58.200 -0.226 0.000 1.010 57 S CB 1.069 64.208 63.200 -0.102 0.000 1.104 57 S HN 0.833 nan 8.310 nan 0.000 0.547 58 K N 0.237 120.451 120.400 -0.310 0.000 2.211 58 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 58 K C 0.391 176.684 176.600 -0.512 0.000 1.047 58 K CA 1.860 57.894 56.287 -0.420 0.000 0.935 58 K CB -0.798 31.549 32.500 -0.253 0.000 0.728 58 K HN 0.749 nan 8.250 nan 0.000 0.452 59 D N -1.388 118.843 120.400 -0.283 0.000 2.342 59 D HA -0.043 4.597 4.640 -0.000 0.000 0.221 59 D C -0.260 176.048 176.300 0.014 0.000 1.101 59 D CA -0.363 53.554 54.000 -0.138 0.000 0.837 59 D CB -0.497 40.300 40.800 -0.005 0.000 0.938 59 D HN 0.504 nan 8.370 nan 0.000 0.508 60 W N -0.426 120.862 121.300 -0.020 0.000 1.828 60 W HA -0.271 4.389 4.660 -0.000 0.000 0.253 60 W C -0.014 176.467 176.519 -0.064 0.000 1.019 60 W CA 0.326 57.617 57.345 -0.089 0.000 0.447 60 W CB -2.399 26.985 29.460 -0.128 0.000 2.033 60 W HN -0.100 nan 8.180 nan 0.000 1.268 61 S N 0.829 116.652 115.700 0.206 0.000 2.572 61 S HA 0.377 4.847 4.470 -0.000 0.000 0.279 61 S C -0.097 174.546 174.600 0.071 0.000 1.341 61 S CA -0.436 57.890 58.200 0.210 0.000 1.043 61 S CB 0.425 63.732 63.200 0.178 0.000 0.887 61 S HN 0.045 nan 8.310 nan 0.000 0.516 62 F N 1.487 121.274 119.950 -0.272 0.000 2.375 62 F HA 0.460 4.987 4.527 -0.000 0.000 0.333 62 F C -0.026 175.509 175.800 -0.442 0.000 1.104 62 F CA -0.216 57.523 58.000 -0.435 0.000 1.149 62 F CB 0.557 38.906 39.000 -1.084 0.000 1.190 62 F HN 0.415 nan 8.300 nan 0.000 0.533 63 Y N 2.651 122.902 120.300 -0.081 0.000 2.442 63 Y HA 0.704 5.254 4.550 0.000 0.000 0.344 63 Y C -0.475 175.508 175.900 0.138 0.000 0.976 63 Y CA -1.391 56.685 58.100 -0.040 0.000 1.040 63 Y CB 2.065 40.472 38.460 -0.089 0.000 1.228 63 Y HN 0.448 nan 8.280 nan 0.000 0.451 64 I N 3.166 123.906 120.570 0.284 0.000 2.842 64 I HA 0.469 4.638 4.170 -0.000 0.000 0.297 64 I C -2.214 174.140 176.117 0.395 0.000 1.380 64 I CA -0.926 60.586 61.300 0.353 0.000 1.018 64 I CB 2.023 40.230 38.000 0.343 0.000 1.311 64 I HN 0.572 nan 8.210 nan 0.000 0.439 65 L N 6.873 128.344 121.223 0.413 0.000 2.329 65 L HA 0.917 5.256 4.340 -0.000 0.000 0.279 65 L C -0.811 176.187 176.870 0.213 0.000 1.014 65 L CA -0.036 55.032 54.840 0.381 0.000 0.814 65 L CB 1.651 43.901 42.059 0.318 0.000 1.257 65 L HN 0.636 nan 8.230 nan 0.000 0.424 66 A N 3.204 126.100 122.820 0.128 0.000 2.331 66 A HA 0.791 5.111 4.320 -0.000 0.000 0.320 66 A C -1.388 176.196 177.584 -0.000 0.000 1.138 66 A CA -0.302 51.740 52.037 0.009 0.000 0.790 66 A CB 0.460 19.439 19.000 -0.034 0.000 1.206 66 A HN 1.014 nan 8.150 nan 0.000 0.470 67 H N -1.141 117.868 119.070 -0.102 0.000 3.012 67 H HA 0.868 5.424 4.556 -0.000 0.000 0.367 67 H C -0.797 174.452 175.328 -0.132 0.000 1.211 67 H CA -0.271 55.683 56.048 -0.158 0.000 1.139 67 H CB 1.748 31.420 29.762 -0.150 0.000 1.838 67 H HN 0.582 nan 8.280 nan 0.000 0.550 68 T N 0.516 115.037 114.554 -0.056 0.000 2.932 68 T HA 0.267 4.617 4.350 -0.000 0.000 0.318 68 T C -1.258 173.443 174.700 0.002 0.000 1.265 68 T CA -0.837 61.228 62.100 -0.060 0.000 1.036 68 T CB 1.499 70.300 68.868 -0.112 0.000 1.209 68 T HN 0.747 nan 8.240 nan 0.000 0.484 69 E N 2.074 122.314 120.200 0.066 0.000 2.366 69 E HA 0.573 4.923 4.350 -0.000 0.000 0.266 69 E C -0.770 175.963 176.600 0.222 0.000 1.051 69 E CA -0.360 56.119 56.400 0.133 0.000 0.884 69 E CB 0.793 30.546 29.700 0.089 0.000 1.006 69 E HN 0.469 nan 8.360 nan 0.000 0.417 70 F N -1.725 118.165 119.950 -0.100 0.000 2.719 70 F HA 0.410 4.937 4.527 -0.000 0.000 0.309 70 F C -1.413 174.346 175.800 -0.069 0.000 1.138 70 F CA -1.142 56.799 58.000 -0.098 0.000 0.943 70 F CB 1.111 39.967 39.000 -0.240 0.000 1.304 70 F HN 0.094 nan 8.300 nan 0.000 0.445 71 T N 4.296 118.693 114.554 -0.262 0.000 2.864 71 T HA 0.481 4.831 4.350 -0.000 0.000 0.310 71 T C -2.781 171.759 174.700 -0.266 0.000 1.040 71 T CA -1.095 60.799 62.100 -0.343 0.000 0.977 71 T CB 1.312 70.112 68.868 -0.113 0.000 0.976 71 T HN 0.516 nan 8.240 nan 0.000 0.459 72 P HA 0.260 nan 4.420 nan 0.000 0.269 72 P C -0.265 177.092 177.300 0.094 0.000 1.215 72 P CA -0.167 62.929 63.100 -0.006 0.000 0.780 72 P CB 0.715 32.454 31.700 0.064 0.000 0.898 73 T N -3.081 111.593 114.554 0.200 0.000 2.887 73 T HA 0.242 4.592 4.350 -0.000 0.000 0.292 73 T C 0.928 175.719 174.700 0.152 0.000 1.087 73 T CA -0.687 61.495 62.100 0.136 0.000 1.009 73 T CB 1.773 70.713 68.868 0.120 0.000 1.203 73 T HN 0.429 nan 8.240 nan 0.000 0.518 74 E N -0.066 120.194 120.200 0.100 0.000 2.204 74 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 74 E C 1.799 178.452 176.600 0.089 0.000 0.989 74 E CA 1.758 58.209 56.400 0.084 0.000 0.824 74 E CB -0.114 29.617 29.700 0.052 0.000 0.756 74 E HN 0.839 nan 8.360 nan 0.000 0.477 75 T N -1.654 112.954 114.554 0.090 0.000 3.031 75 T HA -0.002 4.348 4.350 -0.000 0.000 0.254 75 T C 0.599 175.352 174.700 0.089 0.000 1.060 75 T CA -0.133 62.012 62.100 0.074 0.000 1.135 75 T CB -0.027 68.871 68.868 0.050 0.000 0.896 75 T HN -0.113 nan 8.240 nan 0.000 0.472 76 D N 3.500 123.978 120.400 0.130 0.000 2.424 76 D HA 0.282 4.921 4.640 -0.000 0.000 0.244 76 D C 0.418 176.814 176.300 0.160 0.000 1.134 76 D CA 0.530 54.590 54.000 0.101 0.000 0.881 76 D CB 1.311 42.210 40.800 0.165 0.000 1.191 76 D HN 0.589 nan 8.370 nan 0.000 0.445 77 T N -0.624 113.918 114.554 -0.019 0.000 2.908 77 T HA 0.669 5.019 4.350 -0.000 0.000 0.290 77 T C -0.779 173.849 174.700 -0.119 0.000 1.034 77 T CA -0.776 61.396 62.100 0.121 0.000 1.010 77 T CB 1.059 69.999 68.868 0.118 0.000 1.068 77 T HN 0.220 nan 8.240 nan 0.000 0.481 78 Y N -0.203 120.270 120.300 0.289 0.000 2.553 78 Y HA 0.795 5.345 4.550 0.000 0.000 0.347 78 Y C 0.199 176.184 175.900 0.141 0.000 1.019 78 Y CA -0.885 57.301 58.100 0.144 0.000 1.032 78 Y CB 2.451 40.900 38.460 -0.018 0.000 1.284 78 Y HN 1.232 nan 8.280 nan 0.000 0.466 79 A N 0.288 123.192 122.820 0.141 0.000 2.581 79 A HA 0.741 5.061 4.320 -0.000 0.000 0.290 79 A C -1.954 175.574 177.584 -0.094 0.000 1.119 79 A CA -0.750 51.265 52.037 -0.036 0.000 0.670 79 A CB 1.326 20.178 19.000 -0.247 0.000 1.280 79 A HN 0.845 nan 8.150 nan 0.000 0.425 80 c N 0.521 119.024 118.600 -0.161 0.000 2.397 80 c HA 0.802 5.372 4.570 -0.000 0.000 0.325 80 c C -0.218 173.779 174.090 -0.155 0.000 1.201 80 c CA -0.423 55.828 56.329 -0.131 0.000 1.377 80 c CB 0.293 42.743 42.510 -0.100 0.000 2.038 80 c HN 0.907 nan 8.230 nan 0.000 0.457 81 R N 4.486 124.909 120.500 -0.127 0.000 2.338 81 R HA 0.812 5.152 4.340 -0.000 0.000 0.317 81 R C -1.455 174.787 176.300 -0.097 0.000 0.968 81 R CA -0.281 55.750 56.100 -0.115 0.000 0.849 81 R CB 1.267 31.510 30.300 -0.095 0.000 1.128 81 R HN 0.634 nan 8.270 nan 0.000 0.448 82 V N 4.509 124.366 119.914 -0.095 0.000 2.656 82 V HA 0.428 4.548 4.120 -0.000 0.000 0.307 82 V C -0.676 175.374 176.094 -0.073 0.000 1.051 82 V CA -0.925 61.314 62.300 -0.102 0.000 0.893 82 V CB 2.031 33.770 31.823 -0.139 0.000 0.999 82 V HN 0.750 nan 8.190 nan 0.000 0.426 83 K N 3.912 124.273 120.400 -0.065 0.000 2.292 83 K HA 0.643 4.963 4.320 -0.000 0.000 0.257 83 K C -1.019 175.586 176.600 0.007 0.000 0.940 83 K CA -0.725 55.543 56.287 -0.032 0.000 0.811 83 K CB 1.946 34.421 32.500 -0.041 0.000 1.120 83 K HN 0.825 nan 8.250 nan 0.000 0.428 84 H N 1.422 120.437 119.070 -0.092 0.000 3.037 84 H HA 0.099 4.655 4.556 -0.000 0.000 0.355 84 H C -0.488 174.822 175.328 -0.031 0.000 1.263 84 H CA -0.454 55.545 56.048 -0.082 0.000 1.129 84 H CB 2.259 31.942 29.762 -0.131 0.000 1.861 84 H HN 0.572 nan 8.280 nan 0.000 0.546 85 D N 1.167 121.219 120.400 -0.580 0.000 2.263 85 D HA -0.132 4.507 4.640 -0.000 0.000 0.208 85 D C 1.867 178.105 176.300 -0.104 0.000 0.971 85 D CA 1.638 55.463 54.000 -0.292 0.000 0.867 85 D CB 0.089 40.712 40.800 -0.294 0.000 0.929 85 D HN 0.526 nan 8.370 nan 0.000 0.492 86 S N -0.928 114.804 115.700 0.054 0.000 2.515 86 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 86 S C 0.883 175.551 174.600 0.113 0.000 0.987 86 S CA 0.188 58.493 58.200 0.174 0.000 0.936 86 S CB -0.110 63.289 63.200 0.333 0.000 0.766 86 S HN 0.102 nan 8.310 nan 0.000 0.528 87 M N 0.626 120.282 119.600 0.093 0.000 2.321 87 M HA 0.600 5.079 4.480 -0.000 0.000 0.315 87 M C 0.916 177.230 176.300 0.024 0.000 1.052 87 M CA -0.416 54.917 55.300 0.054 0.000 0.936 87 M CB 2.080 34.711 32.600 0.052 0.000 1.639 87 M HN 0.092 nan 8.290 nan 0.000 0.433 88 A N 1.647 124.478 122.820 0.018 0.000 1.929 88 A HA 0.041 4.360 4.320 -0.000 0.000 0.216 88 A C 0.723 178.310 177.584 0.005 0.000 1.176 88 A CA 1.273 53.315 52.037 0.008 0.000 0.628 88 A CB 0.077 19.083 19.000 0.009 0.000 0.816 88 A HN 0.753 nan 8.150 nan 0.000 0.444 89 E N -0.333 119.872 120.200 0.009 0.000 2.221 89 E HA 0.472 4.822 4.350 -0.000 0.000 0.268 89 E C -2.748 173.853 176.600 0.003 0.000 0.933 89 E CA -2.408 53.996 56.400 0.006 0.000 0.809 89 E CB 0.618 30.325 29.700 0.011 0.000 1.190 89 E HN 0.050 nan 8.360 nan 0.000 0.406 90 P HA 0.125 nan 4.420 nan 0.000 0.271 90 P C -0.633 176.659 177.300 -0.013 0.000 1.218 90 P CA 0.016 63.108 63.100 -0.014 0.000 0.780 90 P CB 0.608 32.295 31.700 -0.021 0.000 0.901 91 K N 1.212 121.595 120.400 -0.027 0.000 2.323 91 K HA 0.480 4.800 4.320 -0.000 0.000 0.259 91 K C -1.067 175.495 176.600 -0.065 0.000 0.947 91 K CA -0.369 55.902 56.287 -0.027 0.000 0.819 91 K CB 0.866 33.353 32.500 -0.022 0.000 1.109 91 K HN 0.329 nan 8.250 nan 0.000 0.429 92 T N 2.762 117.269 114.554 -0.078 0.000 2.797 92 T HA 0.363 4.713 4.350 -0.000 0.000 0.279 92 T C -0.952 173.578 174.700 -0.283 0.000 0.991 92 T CA -0.619 61.351 62.100 -0.217 0.000 0.979 92 T CB 1.423 70.115 68.868 -0.293 0.000 0.943 92 T HN 0.256 nan 8.240 nan 0.000 0.444 93 V N 4.109 123.837 119.914 -0.310 0.000 2.448 93 V HA 0.441 4.560 4.120 -0.000 0.000 0.295 93 V C -1.090 174.842 176.094 -0.270 0.000 1.025 93 V CA -0.984 61.216 62.300 -0.166 0.000 0.859 93 V CB 0.918 32.728 31.823 -0.021 0.000 0.988 93 V HN 0.783 nan 8.190 nan 0.000 0.431 94 Y N 2.075 122.437 120.300 0.103 0.000 2.352 94 Y HA 0.387 4.936 4.550 -0.000 0.000 0.326 94 Y C -0.040 175.993 175.900 0.221 0.000 1.166 94 Y CA -0.737 57.451 58.100 0.146 0.000 1.182 94 Y CB 0.799 39.323 38.460 0.106 0.000 1.216 94 Y HN 0.747 nan 8.280 nan 0.000 0.474 95 W N 4.578 125.992 121.300 0.190 0.000 2.368 95 W HA 0.182 4.842 4.660 -0.001 0.000 0.316 95 W C -0.573 176.047 176.519 0.168 0.000 1.375 95 W CA -0.775 56.658 57.345 0.148 0.000 1.261 95 W CB 0.371 29.907 29.460 0.126 0.000 1.298 95 W HN 0.440 nan 8.180 nan 0.000 0.539 96 D N 6.248 126.590 120.400 -0.097 0.000 2.473 96 D HA 0.117 4.757 4.640 -0.000 0.000 0.226 96 D C 1.379 177.367 176.300 -0.520 0.000 1.089 96 D CA -0.443 53.417 54.000 -0.232 0.000 0.883 96 D CB 0.635 41.411 40.800 -0.040 0.000 1.029 96 D HN 0.641 nan 8.370 nan 0.000 0.517 97 R N 1.764 121.740 120.500 -0.873 0.000 2.357 97 R HA 0.014 4.354 4.340 -0.000 0.000 0.202 97 R C -0.302 175.813 176.300 -0.309 0.000 1.047 97 R CA 0.581 56.179 56.100 -0.836 0.000 1.034 97 R CB 0.228 29.899 30.300 -1.048 0.000 0.875 97 R HN 0.122 nan 8.270 nan 0.000 0.473 98 D N 0.352 120.627 120.400 -0.209 0.000 2.398 98 D HA 0.081 4.721 4.640 -0.000 0.000 0.210 98 D C 0.670 176.939 176.300 -0.051 0.000 1.094 98 D CA -0.135 53.806 54.000 -0.099 0.000 0.839 98 D CB 0.241 40.992 40.800 -0.081 0.000 0.963 98 D HN 0.214 nan 8.370 nan 0.000 0.506 99 M N 0.000 119.573 119.600 -0.045 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.301 55.300 0.002 0.000 0.988 99 M CB 0.000 32.621 32.600 0.035 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411