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 1kj3_1_L 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 0.000 176.130 176.117 0.021 0.000 1.063 1 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 1 I CB 0.000 37.985 38.000 -0.026 0.000 1.214 2 Q N 4.789 124.636 119.800 0.079 0.000 2.214 2 Q HA 0.566 4.869 4.340 -0.062 0.000 0.251 2 Q C -0.619 175.499 176.000 0.196 0.000 0.936 2 Q CA -0.817 55.087 55.803 0.169 0.000 0.894 2 Q CB 2.749 31.587 28.738 0.167 0.000 1.252 2 Q HN 0.349 nan 8.270 nan 0.000 0.448 3 K N 1.256 121.834 120.400 0.297 0.000 2.292 3 K HA 0.348 4.631 4.320 -0.062 0.000 0.257 3 K C -0.919 175.833 176.600 0.255 0.000 0.940 3 K CA -0.479 55.954 56.287 0.243 0.000 0.811 3 K CB 1.902 34.535 32.500 0.223 0.000 1.120 3 K HN 0.441 nan 8.250 nan 0.000 0.428 4 T N 5.091 119.747 114.554 0.171 0.000 2.814 4 T HA 0.151 4.463 4.350 -0.062 0.000 0.297 4 T C -2.311 172.427 174.700 0.064 0.000 0.956 4 T CA -1.247 60.924 62.100 0.118 0.000 1.123 4 T CB 0.425 69.352 68.868 0.098 0.000 0.902 4 T HN 0.287 nan 8.240 nan 0.000 0.528 5 P HA 0.100 nan 4.420 nan 0.000 0.265 5 P C -0.516 176.789 177.300 0.009 0.000 1.193 5 P CA -0.286 62.799 63.100 -0.025 0.000 0.765 5 P CB 0.493 32.045 31.700 -0.247 0.000 0.823 6 Q N 2.461 122.283 119.800 0.037 0.000 2.256 6 Q HA 0.561 4.864 4.340 -0.062 0.000 0.257 6 Q C -0.008 175.994 176.000 0.004 0.000 0.936 6 Q CA -0.410 55.404 55.803 0.020 0.000 0.903 6 Q CB 1.628 30.378 28.738 0.020 0.000 1.263 6 Q HN 0.440 nan 8.270 nan 0.000 0.440 7 I N 1.165 121.749 120.570 0.024 0.000 2.608 7 I HA 0.346 4.478 4.170 -0.062 0.000 0.295 7 I C -0.260 175.923 176.117 0.110 0.000 1.049 7 I CA -0.633 60.694 61.300 0.045 0.000 1.063 7 I CB 2.189 40.203 38.000 0.024 0.000 1.248 7 I HN 0.258 nan 8.210 nan 0.000 0.424 8 Q N 4.154 124.072 119.800 0.197 0.000 2.323 8 Q HA 0.649 4.951 4.340 -0.062 0.000 0.271 8 Q C -1.588 174.637 176.000 0.374 0.000 1.048 8 Q CA -0.803 55.177 55.803 0.294 0.000 0.792 8 Q CB 3.506 32.447 28.738 0.337 0.000 1.280 8 Q HN 0.394 nan 8.270 nan 0.000 0.441 9 V N 3.848 123.975 119.914 0.355 0.000 2.487 9 V HA 0.643 4.725 4.120 -0.062 0.000 0.298 9 V C -1.076 175.286 176.094 0.448 0.000 1.028 9 V CA -0.647 61.801 62.300 0.246 0.000 0.860 9 V CB 0.620 32.554 31.823 0.186 0.000 0.991 9 V HN 0.775 nan 8.190 nan 0.000 0.427 10 Y N 1.695 122.053 120.300 0.098 0.000 2.702 10 Y HA 0.719 5.235 4.550 -0.057 0.000 0.336 10 Y C -0.335 175.532 175.900 -0.054 0.000 1.203 10 Y CA -1.109 57.097 58.100 0.177 0.000 1.072 10 Y CB 0.948 39.509 38.460 0.169 0.000 1.327 10 Y HN 0.549 nan 8.280 nan 0.000 0.456 11 S N 1.074 116.875 115.700 0.168 0.000 2.616 11 S HA 0.412 4.844 4.470 -0.062 0.000 0.277 11 S C 0.775 175.439 174.600 0.107 0.000 1.234 11 S CA -0.423 57.791 58.200 0.023 0.000 1.028 11 S CB 2.082 65.407 63.200 0.208 0.000 0.988 11 S HN 1.034 nan 8.310 nan 0.000 0.522 12 R N 0.661 121.138 120.500 -0.037 0.000 2.075 12 R HA -0.038 4.265 4.340 -0.062 0.000 0.232 12 R C 0.170 176.326 176.300 -0.241 0.000 1.126 12 R CA 1.119 57.124 56.100 -0.158 0.000 0.963 12 R CB -0.162 29.944 30.300 -0.323 0.000 0.858 12 R HN 0.779 nan 8.270 nan 0.000 0.435 13 H N -0.279 118.842 119.070 0.085 0.000 2.651 13 H HA 0.334 4.853 4.556 -0.062 0.000 0.353 13 H C -2.339 173.057 175.328 0.114 0.000 1.178 13 H CA -2.778 53.315 56.048 0.075 0.000 1.224 13 H CB 1.361 31.145 29.762 0.037 0.000 1.702 13 H HN 0.065 nan 8.280 nan 0.000 0.550 14 P HA 0.038 nan 4.420 nan 0.000 0.267 14 P C -2.412 174.999 177.300 0.184 0.000 1.209 14 P CA -0.976 62.236 63.100 0.188 0.000 0.763 14 P CB -0.421 31.357 31.700 0.131 0.000 0.816 15 P HA 0.124 nan 4.420 nan 0.000 0.267 15 P C -0.373 177.005 177.300 0.130 0.000 1.205 15 P CA 0.522 63.763 63.100 0.235 0.000 0.765 15 P CB 0.886 32.845 31.700 0.432 0.000 0.828 16 E N 2.223 122.464 120.200 0.067 0.000 2.263 16 E HA 0.206 4.519 4.350 -0.062 0.000 0.268 16 E C -0.615 175.991 176.600 0.010 0.000 0.884 16 E CA -0.886 55.534 56.400 0.032 0.000 0.766 16 E CB 1.276 30.980 29.700 0.008 0.000 1.196 16 E HN 0.338 nan 8.360 nan 0.000 0.416 17 N N 1.009 119.725 118.700 0.027 0.000 2.440 17 N HA 0.068 4.770 4.740 -0.062 0.000 0.265 17 N C 0.833 176.341 175.510 -0.004 0.000 1.239 17 N CA 1.263 54.327 53.050 0.023 0.000 0.909 17 N CB 0.959 39.469 38.487 0.038 0.000 1.066 17 N HN 0.893 nan 8.380 nan 0.000 0.474 18 G N 1.445 110.231 108.800 -0.023 0.000 2.143 18 G HA2 -0.284 3.638 3.960 -0.062 0.000 0.249 18 G HA3 -0.284 3.638 3.960 -0.062 0.000 0.249 18 G C 0.134 175.003 174.900 -0.052 0.000 0.981 18 G CA 0.289 45.371 45.100 -0.030 0.000 0.665 18 G HN 0.646 nan 8.290 nan 0.000 0.528 19 K N 0.939 121.290 120.400 -0.081 0.000 2.450 19 K HA 0.560 4.843 4.320 -0.062 0.000 0.257 19 K C -2.591 173.921 176.600 -0.146 0.000 0.953 19 K CA -2.339 53.894 56.287 -0.090 0.000 0.844 19 K CB 2.010 34.468 32.500 -0.071 0.000 1.103 19 K HN -0.055 nan 8.250 nan 0.000 0.429 20 P HA -0.018 nan 4.420 nan 0.000 0.264 20 P C -0.936 176.282 177.300 -0.136 0.000 1.179 20 P CA 0.136 63.151 63.100 -0.141 0.000 0.763 20 P CB 0.514 32.171 31.700 -0.072 0.000 0.806 21 N N 1.739 120.341 118.700 -0.163 0.000 3.439 21 N HA 0.467 5.169 4.740 -0.062 0.000 0.313 21 N C -1.754 173.828 175.510 0.120 0.000 1.598 21 N CA -0.421 52.617 53.050 -0.020 0.000 0.830 21 N CB 1.222 39.629 38.487 -0.133 0.000 1.849 21 N HN 0.019 nan 8.380 nan 0.000 0.598 22 I N 2.010 122.695 120.570 0.192 0.000 2.498 22 I HA 0.391 4.524 4.170 -0.062 0.000 0.290 22 I C -0.689 175.421 176.117 -0.011 0.000 1.032 22 I CA -0.625 60.750 61.300 0.126 0.000 1.073 22 I CB 1.385 39.386 38.000 0.002 0.000 1.251 22 I HN 0.410 nan 8.210 nan 0.000 0.426 23 L N 7.277 128.308 121.223 -0.321 0.000 2.295 23 L HA 0.502 4.804 4.340 -0.062 0.000 0.285 23 L C -0.341 176.207 176.870 -0.536 0.000 1.035 23 L CA 0.104 54.455 54.840 -0.815 0.000 0.806 23 L CB 0.659 41.756 42.059 -1.603 0.000 1.214 23 L HN 0.453 nan 8.230 nan 0.000 0.426 24 N N 3.043 121.357 118.700 -0.643 0.000 2.370 24 N HA 0.413 5.115 4.740 -0.062 0.000 0.303 24 N C -1.410 173.817 175.510 -0.473 0.000 1.103 24 N CA -0.337 52.370 53.050 -0.572 0.000 0.848 24 N CB 1.951 39.846 38.487 -0.987 0.000 1.235 24 N HN 0.598 nan 8.380 nan 0.000 0.496 25 c N 3.333 121.815 118.600 -0.196 0.000 2.386 25 c HA 0.381 4.914 4.570 -0.062 0.000 0.318 25 c C -1.023 173.152 174.090 0.142 0.000 1.128 25 c CA -0.720 55.584 56.329 -0.042 0.000 1.438 25 c CB -1.536 40.938 42.510 -0.060 0.000 1.987 25 c HN 0.626 nan 8.230 nan 0.000 0.426 26 Y N 5.840 126.206 120.300 0.110 0.000 2.404 26 Y HA 0.610 5.120 4.550 -0.066 0.000 0.344 26 Y C -0.410 175.588 175.900 0.163 0.000 0.970 26 Y CA -0.502 57.709 58.100 0.185 0.000 1.180 26 Y CB 1.058 39.703 38.460 0.308 0.000 1.138 26 Y HN 0.510 nan 8.280 nan 0.000 0.510 27 V N 6.750 126.642 119.914 -0.036 0.000 2.357 27 V HA 0.542 4.625 4.120 -0.062 0.000 0.284 27 V C 0.022 176.140 176.094 0.040 0.000 1.018 27 V CA -0.394 61.884 62.300 -0.037 0.000 0.841 27 V CB 0.955 32.747 31.823 -0.052 0.000 0.991 27 V HN 0.868 nan 8.190 nan 0.000 0.437 28 T N 0.974 115.527 114.554 -0.002 0.000 2.831 28 T HA 0.543 4.856 4.350 -0.062 0.000 0.287 28 T C -0.146 174.654 174.700 0.167 0.000 1.070 28 T CA -0.603 61.522 62.100 0.042 0.000 1.010 28 T CB 1.753 70.483 68.868 -0.229 0.000 1.264 28 T HN 0.332 nan 8.240 nan 0.000 0.532 29 Q N -0.654 119.186 119.800 0.067 0.000 2.480 29 Q HA -0.143 4.160 4.340 -0.062 0.000 0.265 29 Q C -0.445 175.639 176.000 0.138 0.000 1.072 29 Q CA 0.881 56.725 55.803 0.070 0.000 1.018 29 Q CB -2.509 26.262 28.738 0.056 0.000 1.433 29 Q HN 0.793 nan 8.270 nan 0.000 0.513 30 F N -2.184 117.809 119.950 0.071 0.000 2.523 30 F HA 0.875 5.379 4.527 -0.038 0.000 0.329 30 F C 0.049 176.015 175.800 0.275 0.000 1.061 30 F CA -1.112 56.897 58.000 0.016 0.000 0.967 30 F CB 1.681 40.471 39.000 -0.351 0.000 1.218 30 F HN 0.027 nan 8.300 nan 0.000 0.480 31 H N 1.321 120.637 119.070 0.410 0.000 3.155 31 H HA 0.303 4.823 4.556 -0.061 0.000 0.328 31 H C -3.153 172.458 175.328 0.471 0.000 1.059 31 H CA -1.467 54.839 56.048 0.430 0.000 1.378 31 H CB 2.955 32.890 29.762 0.288 0.000 1.998 31 H HN 0.505 nan 8.280 nan 0.000 0.480 32 P HA 0.148 nan 4.420 nan 0.000 0.274 32 P C -2.189 175.187 177.300 0.126 0.000 1.256 32 P CA -1.197 62.024 63.100 0.202 0.000 0.795 32 P CB 0.898 32.672 31.700 0.124 0.000 1.038 33 P HA -0.150 nan 4.420 nan 0.000 0.220 33 P C 0.767 178.058 177.300 -0.015 0.000 1.148 33 P CA 1.350 64.082 63.100 -0.613 0.000 0.803 33 P CB -0.411 30.547 31.700 -1.237 0.000 0.782 34 H N 0.534 119.574 119.070 -0.051 0.000 2.929 34 H HA 0.286 4.811 4.556 -0.053 0.000 0.317 34 H C -0.365 174.996 175.328 0.055 0.000 1.031 34 H CA 0.230 56.266 56.048 -0.019 0.000 1.466 34 H CB 0.030 29.759 29.762 -0.056 0.000 1.482 34 H HN 0.027 nan 8.280 nan 0.000 0.561 35 I N 4.091 124.276 120.570 -0.640 0.000 2.918 35 I HA 0.193 4.325 4.170 -0.062 0.000 0.301 35 I C -1.498 174.322 176.117 -0.496 0.000 1.312 35 I CA -0.653 60.349 61.300 -0.497 0.000 1.007 35 I CB 2.464 40.142 38.000 -0.536 0.000 1.281 35 I HN 0.659 nan 8.210 nan 0.000 0.440 36 E N 7.048 127.043 120.200 -0.342 0.000 2.218 36 E HA 0.525 4.837 4.350 -0.062 0.000 0.263 36 E C -1.831 174.665 176.600 -0.173 0.000 0.879 36 E CA -0.588 55.680 56.400 -0.219 0.000 0.762 36 E CB 1.602 31.210 29.700 -0.154 0.000 1.166 36 E HN 0.511 nan 8.360 nan 0.000 0.415 37 I N 4.027 124.510 120.570 -0.145 0.000 2.418 37 I HA 0.253 4.386 4.170 -0.062 0.000 0.287 37 I C -0.444 175.614 176.117 -0.099 0.000 1.008 37 I CA -0.490 60.734 61.300 -0.126 0.000 1.104 37 I CB 1.825 39.752 38.000 -0.123 0.000 1.264 37 I HN 0.430 nan 8.210 nan 0.000 0.438 38 Q N 6.581 126.325 119.800 -0.093 0.000 2.377 38 Q HA 0.691 4.994 4.340 -0.062 0.000 0.271 38 Q C -1.207 174.741 176.000 -0.086 0.000 1.077 38 Q CA -0.885 54.870 55.803 -0.081 0.000 0.820 38 Q CB 3.220 31.918 28.738 -0.067 0.000 1.347 38 Q HN 0.532 nan 8.270 nan 0.000 0.444 39 M N 2.766 122.318 119.600 -0.080 0.000 2.294 39 M HA 0.474 4.916 4.480 -0.062 0.000 0.335 39 M C -1.111 175.163 176.300 -0.044 0.000 1.079 39 M CA -0.557 54.697 55.300 -0.078 0.000 0.982 39 M CB 1.153 33.691 32.600 -0.104 0.000 1.651 39 M HN 0.379 nan 8.290 nan 0.000 0.437 40 L N 3.128 124.327 121.223 -0.038 0.000 2.329 40 L HA 0.569 4.872 4.340 -0.062 0.000 0.279 40 L C -0.208 176.640 176.870 -0.038 0.000 1.014 40 L CA -0.557 54.262 54.840 -0.036 0.000 0.814 40 L CB 1.774 43.795 42.059 -0.063 0.000 1.257 40 L HN 0.608 nan 8.230 nan 0.000 0.424 41 K N 3.455 123.801 120.400 -0.089 0.000 2.449 41 K HA 0.288 4.570 4.320 -0.062 0.000 0.257 41 K C -0.524 175.959 176.600 -0.195 0.000 0.989 41 K CA -0.440 55.675 56.287 -0.287 0.000 0.916 41 K CB 0.541 32.910 32.500 -0.219 0.000 1.136 41 K HN 0.646 nan 8.250 nan 0.000 0.439 42 N N 3.330 121.915 118.700 -0.192 0.000 2.740 42 N HA -0.203 4.500 4.740 -0.062 0.000 0.248 42 N C 0.556 176.054 175.510 -0.020 0.000 1.062 42 N CA 1.483 54.489 53.050 -0.074 0.000 0.704 42 N CB -1.314 37.129 38.487 -0.074 0.000 0.968 42 N HN 1.117 nan 8.380 nan 0.000 0.547 43 G N -0.955 107.846 108.800 0.002 0.000 2.234 43 G HA2 -0.374 3.548 3.960 -0.062 0.000 0.260 43 G HA3 -0.374 3.548 3.960 -0.062 0.000 0.260 43 G C 0.031 174.927 174.900 -0.007 0.000 0.987 43 G CA 0.911 46.021 45.100 0.017 0.000 0.625 43 G HN 0.639 nan 8.290 nan 0.000 0.532 44 K N 1.127 121.514 120.400 -0.022 0.000 2.185 44 K HA 0.495 4.777 4.320 -0.062 0.000 0.269 44 K C 0.441 177.028 176.600 -0.023 0.000 0.987 44 K CA -0.785 55.490 56.287 -0.019 0.000 0.865 44 K CB 0.544 33.034 32.500 -0.016 0.000 1.090 44 K HN 0.172 nan 8.250 nan 0.000 0.450 45 K N 3.200 123.588 120.400 -0.020 0.000 2.527 45 K HA 0.020 4.302 4.320 -0.062 0.000 0.278 45 K C -0.104 176.488 176.600 -0.013 0.000 0.981 45 K CA 0.417 56.691 56.287 -0.022 0.000 1.009 45 K CB 0.370 32.856 32.500 -0.023 0.000 0.895 45 K HN 0.472 nan 8.250 nan 0.000 0.493 46 I N 5.492 126.055 120.570 -0.012 0.000 2.331 46 I HA 0.104 4.236 4.170 -0.062 0.000 0.292 46 I C -1.274 174.833 176.117 -0.017 0.000 0.998 46 I CA -1.989 59.311 61.300 0.000 0.000 1.267 46 I CB 1.430 39.439 38.000 0.016 0.000 1.386 46 I HN 0.586 nan 8.210 nan 0.000 0.476 47 P HA -0.127 nan 4.420 nan 0.000 0.214 47 P C 0.320 177.602 177.300 -0.030 0.000 1.162 47 P CA 0.838 63.926 63.100 -0.019 0.000 0.871 47 P CB 0.100 31.794 31.700 -0.010 0.000 0.783 48 K N 1.659 122.042 120.400 -0.028 0.000 2.171 48 K HA 0.250 4.533 4.320 -0.062 0.000 0.274 48 K C -1.312 175.242 176.600 -0.078 0.000 1.110 48 K CA -0.080 56.181 56.287 -0.043 0.000 0.952 48 K CB -0.226 32.259 32.500 -0.026 0.000 1.309 48 K HN -0.149 nan 8.250 nan 0.000 0.414 49 V N 4.908 124.760 119.914 -0.104 0.000 2.349 49 V HA 0.180 4.262 4.120 -0.062 0.000 0.284 49 V C -0.191 175.771 176.094 -0.220 0.000 1.014 49 V CA -0.851 61.351 62.300 -0.165 0.000 0.826 49 V CB 1.272 33.014 31.823 -0.135 0.000 1.009 49 V HN 0.715 nan 8.190 nan 0.000 0.431 50 E N 4.676 124.646 120.200 -0.383 0.000 2.383 50 E HA 0.376 4.688 4.350 -0.062 0.000 0.264 50 E C -0.624 175.770 176.600 -0.342 0.000 1.050 50 E CA -0.295 55.867 56.400 -0.397 0.000 0.896 50 E CB 0.886 30.250 29.700 -0.559 0.000 0.982 50 E HN 0.388 nan 8.360 nan 0.000 0.424 51 M N 1.753 121.273 119.600 -0.133 0.000 2.393 51 M HA 0.194 4.636 4.480 -0.062 0.000 0.316 51 M C 0.054 176.383 176.300 0.049 0.000 1.087 51 M CA -0.665 54.615 55.300 -0.033 0.000 0.937 51 M CB 1.569 34.156 32.600 -0.022 0.000 1.668 51 M HN 0.518 nan 8.290 nan 0.000 0.438 52 S N 1.437 117.203 115.700 0.110 0.000 2.655 52 S HA 0.375 4.808 4.470 -0.062 0.000 0.265 52 S C -0.095 174.550 174.600 0.074 0.000 1.240 52 S CA -0.647 57.621 58.200 0.113 0.000 0.986 52 S CB 0.805 64.090 63.200 0.141 0.000 0.985 52 S HN 0.618 nan 8.310 nan 0.000 0.562 53 D N 0.662 121.096 120.400 0.057 0.000 2.382 53 D HA 0.121 4.723 4.640 -0.062 0.000 0.240 53 D C -0.084 176.230 176.300 0.023 0.000 1.146 53 D CA 0.329 54.351 54.000 0.036 0.000 0.897 53 D CB 0.458 41.273 40.800 0.025 0.000 1.197 53 D HN 0.569 nan 8.370 nan 0.000 0.432 54 M N 0.849 120.464 119.600 0.026 0.000 2.277 54 M HA 0.195 4.637 4.480 -0.062 0.000 0.350 54 M C -0.630 175.651 176.300 -0.030 0.000 1.180 54 M CA 0.072 55.385 55.300 0.021 0.000 1.103 54 M CB 0.741 33.391 32.600 0.083 0.000 1.577 54 M HN 0.205 nan 8.290 nan 0.000 0.459 55 S N 2.958 118.527 115.700 -0.218 0.000 2.661 55 S HA 0.795 5.228 4.470 -0.062 0.000 0.285 55 S C -1.267 173.141 174.600 -0.320 0.000 1.138 55 S CA -0.721 57.261 58.200 -0.363 0.000 0.855 55 S CB 1.710 64.465 63.200 -0.742 0.000 1.136 55 S HN 0.633 nan 8.310 nan 0.000 0.484 56 F N -0.107 119.666 119.950 -0.295 0.000 2.603 56 F HA 0.899 5.387 4.527 -0.065 0.000 0.317 56 F C -0.091 175.705 175.800 -0.007 0.000 1.066 56 F CA -0.911 56.896 58.000 -0.321 0.000 0.941 56 F CB 0.993 39.537 39.000 -0.760 0.000 1.291 56 F HN 0.609 nan 8.300 nan 0.000 0.472 57 S N 0.958 116.798 115.700 0.232 0.000 2.767 57 S HA 0.414 4.846 4.470 -0.062 0.000 0.300 57 S C 0.726 175.320 174.600 -0.011 0.000 1.123 57 S CA -0.866 57.386 58.200 0.086 0.000 0.992 57 S CB 1.562 64.788 63.200 0.044 0.000 1.138 57 S HN 0.749 nan 8.310 nan 0.000 0.550 58 K N 0.911 121.227 120.400 -0.141 0.000 2.173 58 K HA -0.167 4.116 4.320 -0.062 0.000 0.207 58 K C 0.964 177.280 176.600 -0.473 0.000 1.046 58 K CA 1.930 58.045 56.287 -0.286 0.000 0.929 58 K CB -0.659 31.712 32.500 -0.216 0.000 0.720 58 K HN 0.865 nan 8.250 nan 0.000 0.453 59 D N -2.317 117.902 120.400 -0.302 0.000 2.328 59 D HA -0.109 4.493 4.640 -0.062 0.000 0.226 59 D C 0.252 176.441 176.300 -0.185 0.000 1.066 59 D CA -0.048 53.780 54.000 -0.286 0.000 0.861 59 D CB -0.425 40.317 40.800 -0.096 0.000 0.912 59 D HN 0.334 nan 8.370 nan 0.000 0.521 60 W N -0.047 121.265 121.300 0.021 0.000 1.131 60 W HA -0.302 4.319 4.660 -0.065 0.000 0.231 60 W C 0.527 176.936 176.519 -0.183 0.000 0.958 60 W CA 0.468 57.749 57.345 -0.107 0.000 0.376 60 W CB -2.319 27.046 29.460 -0.158 0.000 1.959 60 W HN 0.182 nan 8.180 nan 0.000 1.226 61 S N 1.224 116.984 115.700 0.101 0.000 2.572 61 S HA 0.492 4.925 4.470 -0.062 0.000 0.279 61 S C -0.214 174.278 174.600 -0.179 0.000 1.341 61 S CA -0.441 57.772 58.200 0.021 0.000 1.043 61 S CB 0.671 63.904 63.200 0.055 0.000 0.887 61 S HN 0.083 nan 8.310 nan 0.000 0.516 62 F N 1.675 121.444 119.950 -0.301 0.000 2.370 62 F HA 0.578 5.070 4.527 -0.059 0.000 0.324 62 F C 0.225 175.727 175.800 -0.495 0.000 1.116 62 F CA -0.550 57.166 58.000 -0.475 0.000 1.123 62 F CB 0.901 39.394 39.000 -0.845 0.000 1.238 62 F HN 0.773 nan 8.300 nan 0.000 0.536 63 Y N 0.588 120.841 120.300 -0.078 0.000 2.519 63 Y HA 0.791 5.302 4.550 -0.065 0.000 0.336 63 Y C -1.700 174.325 175.900 0.210 0.000 1.089 63 Y CA -1.619 56.512 58.100 0.052 0.000 1.025 63 Y CB 1.259 39.708 38.460 -0.018 0.000 1.318 63 Y HN 0.627 nan 8.280 nan 0.000 0.452 64 I N 3.452 124.236 120.570 0.357 0.000 2.918 64 I HA 0.598 4.731 4.170 -0.062 0.000 0.301 64 I C -2.208 174.119 176.117 0.350 0.000 1.312 64 I CA -1.262 60.208 61.300 0.284 0.000 1.007 64 I CB 2.387 40.530 38.000 0.238 0.000 1.281 64 I HN 0.829 nan 8.210 nan 0.000 0.440 65 L N 6.441 127.857 121.223 0.322 0.000 2.325 65 L HA 0.890 5.193 4.340 -0.062 0.000 0.281 65 L C -0.855 176.139 176.870 0.206 0.000 1.004 65 L CA -0.048 54.989 54.840 0.328 0.000 0.823 65 L CB 1.394 43.633 42.059 0.300 0.000 1.236 65 L HN 0.631 nan 8.230 nan 0.000 0.415 66 A N 3.676 126.576 122.820 0.133 0.000 2.324 66 A HA 0.824 5.107 4.320 -0.062 0.000 0.330 66 A C -1.229 176.372 177.584 0.028 0.000 1.165 66 A CA -0.242 51.812 52.037 0.027 0.000 0.813 66 A CB 0.474 19.451 19.000 -0.038 0.000 1.197 66 A HN 1.027 nan 8.150 nan 0.000 0.484 67 H N -1.491 117.522 119.070 -0.095 0.000 3.037 67 H HA 0.846 5.370 4.556 -0.054 0.000 0.355 67 H C -0.791 174.460 175.328 -0.129 0.000 1.263 67 H CA -0.306 55.652 56.048 -0.150 0.000 1.129 67 H CB 1.641 31.320 29.762 -0.137 0.000 1.861 67 H HN 0.591 nan 8.280 nan 0.000 0.546 68 T N 0.350 114.838 114.554 -0.109 0.000 2.868 68 T HA 0.262 4.574 4.350 -0.062 0.000 0.306 68 T C -1.140 173.551 174.700 -0.014 0.000 1.224 68 T CA -0.815 61.221 62.100 -0.105 0.000 1.012 68 T CB 1.671 70.457 68.868 -0.138 0.000 1.221 68 T HN 0.716 nan 8.240 nan 0.000 0.499 69 E N 1.633 121.858 120.200 0.041 0.000 2.331 69 E HA 0.548 4.860 4.350 -0.062 0.000 0.272 69 E C -0.909 175.800 176.600 0.182 0.000 1.036 69 E CA -0.279 56.184 56.400 0.105 0.000 0.864 69 E CB 0.765 30.510 29.700 0.074 0.000 1.035 69 E HN 0.441 nan 8.360 nan 0.000 0.408 70 F N -1.151 118.723 119.950 -0.127 0.000 2.741 70 F HA 0.398 4.896 4.527 -0.048 0.000 0.311 70 F C -1.434 174.297 175.800 -0.115 0.000 1.149 70 F CA -1.082 56.827 58.000 -0.150 0.000 0.930 70 F CB 1.240 40.023 39.000 -0.362 0.000 1.312 70 F HN 0.086 nan 8.300 nan 0.000 0.450 71 T N 4.179 118.506 114.554 -0.379 0.000 2.977 71 T HA 0.436 4.748 4.350 -0.062 0.000 0.346 71 T C -2.838 171.642 174.700 -0.366 0.000 1.140 71 T CA -1.127 60.727 62.100 -0.410 0.000 1.040 71 T CB 0.953 69.739 68.868 -0.138 0.000 1.046 71 T HN 0.441 nan 8.240 nan 0.000 0.494 72 P HA 0.174 nan 4.420 nan 0.000 0.266 72 P C -0.007 177.337 177.300 0.072 0.000 1.193 72 P CA 0.044 63.057 63.100 -0.144 0.000 0.770 72 P CB 0.489 32.173 31.700 -0.026 0.000 0.836 73 T N -2.439 112.252 114.554 0.229 0.000 2.865 73 T HA 0.304 4.617 4.350 -0.062 0.000 0.294 73 T C 0.961 175.766 174.700 0.176 0.000 1.119 73 T CA -0.542 61.656 62.100 0.163 0.000 1.007 73 T CB 1.879 70.831 68.868 0.139 0.000 1.225 73 T HN 0.223 nan 8.240 nan 0.000 0.515 74 E N 0.697 120.964 120.200 0.111 0.000 2.077 74 E HA -0.101 4.212 4.350 -0.062 0.000 0.193 74 E C 1.864 178.519 176.600 0.092 0.000 0.989 74 E CA 2.549 59.001 56.400 0.087 0.000 0.800 74 E CB -0.466 29.266 29.700 0.054 0.000 0.746 74 E HN 0.870 nan 8.360 nan 0.000 0.452 75 T N -2.529 112.082 114.554 0.095 0.000 3.023 75 T HA 0.155 4.468 4.350 -0.062 0.000 0.253 75 T C 0.151 174.909 174.700 0.097 0.000 1.038 75 T CA -0.369 61.779 62.100 0.079 0.000 0.962 75 T CB 0.036 68.934 68.868 0.049 0.000 1.018 75 T HN -0.127 nan 8.240 nan 0.000 0.521 76 D N 3.110 123.600 120.400 0.149 0.000 2.390 76 D HA 0.239 4.842 4.640 -0.062 0.000 0.249 76 D C -0.205 176.185 176.300 0.150 0.000 1.144 76 D CA 0.499 54.568 54.000 0.114 0.000 0.880 76 D CB 1.412 42.308 40.800 0.160 0.000 1.182 76 D HN 0.195 nan 8.370 nan 0.000 0.451 77 T N 2.617 117.181 114.554 0.016 0.000 2.837 77 T HA 0.370 4.682 4.350 -0.062 0.000 0.285 77 T C -0.373 174.323 174.700 -0.007 0.000 0.984 77 T CA -0.303 61.873 62.100 0.126 0.000 1.049 77 T CB 0.492 69.440 68.868 0.133 0.000 0.947 77 T HN 0.141 nan 8.240 nan 0.000 0.472 78 Y N 0.621 121.136 120.300 0.358 0.000 2.536 78 Y HA 0.697 5.202 4.550 -0.075 0.000 0.347 78 Y C 0.193 176.182 175.900 0.149 0.000 1.000 78 Y CA -0.871 57.352 58.100 0.205 0.000 1.051 78 Y CB 2.054 40.561 38.460 0.079 0.000 1.259 78 Y HN 0.859 nan 8.280 nan 0.000 0.468 79 A N 0.534 123.412 122.820 0.096 0.000 2.599 79 A HA 0.692 4.975 4.320 -0.062 0.000 0.290 79 A C -1.939 175.561 177.584 -0.140 0.000 1.101 79 A CA -0.729 51.214 52.037 -0.157 0.000 0.674 79 A CB 1.194 19.799 19.000 -0.657 0.000 1.277 79 A HN 0.813 nan 8.150 nan 0.000 0.419 80 c N 0.608 119.106 118.600 -0.170 0.000 2.369 80 c HA 0.842 5.374 4.570 -0.062 0.000 0.322 80 c C -0.099 173.908 174.090 -0.139 0.000 1.258 80 c CA -0.415 55.837 56.329 -0.127 0.000 1.487 80 c CB 0.393 42.851 42.510 -0.087 0.000 2.165 80 c HN 0.899 nan 8.230 nan 0.000 0.483 81 R N 4.392 124.819 120.500 -0.120 0.000 2.437 81 R HA 0.778 5.081 4.340 -0.062 0.000 0.310 81 R C -1.556 174.687 176.300 -0.096 0.000 0.955 81 R CA -0.328 55.709 56.100 -0.105 0.000 0.851 81 R CB 1.433 31.678 30.300 -0.092 0.000 1.161 81 R HN 0.640 nan 8.270 nan 0.000 0.446 82 V N 5.077 124.936 119.914 -0.092 0.000 2.495 82 V HA 0.400 4.482 4.120 -0.062 0.000 0.298 82 V C -0.486 175.558 176.094 -0.083 0.000 1.031 82 V CA -0.849 61.384 62.300 -0.112 0.000 0.871 82 V CB 1.830 33.568 31.823 -0.141 0.000 0.988 82 V HN 0.693 nan 8.190 nan 0.000 0.432 83 K N 4.542 124.887 120.400 -0.092 0.000 2.235 83 K HA 0.564 4.846 4.320 -0.062 0.000 0.266 83 K C -0.921 175.664 176.600 -0.026 0.000 0.980 83 K CA -0.588 55.667 56.287 -0.053 0.000 0.849 83 K CB 1.835 34.300 32.500 -0.058 0.000 1.098 83 K HN 0.819 nan 8.250 nan 0.000 0.445 84 H N 1.682 120.687 119.070 -0.108 0.000 3.046 84 H HA 0.064 4.578 4.556 -0.070 0.000 0.363 84 H C -0.465 174.850 175.328 -0.022 0.000 1.203 84 H CA -0.334 55.655 56.048 -0.099 0.000 1.169 84 H CB 1.884 31.563 29.762 -0.139 0.000 1.851 84 H HN 0.550 nan 8.280 nan 0.000 0.546 85 D N 1.311 121.371 120.400 -0.567 0.000 2.190 85 D HA -0.191 4.411 4.640 -0.062 0.000 0.200 85 D C 1.917 178.139 176.300 -0.131 0.000 0.992 85 D CA 1.969 55.785 54.000 -0.308 0.000 0.854 85 D CB 0.189 40.814 40.800 -0.292 0.000 0.936 85 D HN 0.513 nan 8.370 nan 0.000 0.462 86 S N -0.668 115.028 115.700 -0.007 0.000 2.507 86 S HA -0.044 4.389 4.470 -0.062 0.000 0.235 86 S C 0.770 175.445 174.600 0.125 0.000 0.988 86 S CA 0.274 58.573 58.200 0.165 0.000 0.944 86 S CB -0.269 63.154 63.200 0.372 0.000 0.762 86 S HN 0.139 nan 8.310 nan 0.000 0.526 87 M N 0.512 120.175 119.600 0.106 0.000 2.383 87 M HA 0.610 5.053 4.480 -0.062 0.000 0.325 87 M C 1.173 177.496 176.300 0.037 0.000 1.092 87 M CA -0.347 54.995 55.300 0.071 0.000 0.961 87 M CB 1.988 34.633 32.600 0.076 0.000 1.672 87 M HN 0.094 nan 8.290 nan 0.000 0.438 88 A N 2.496 125.334 122.820 0.031 0.000 1.851 88 A HA -0.098 4.185 4.320 -0.062 0.000 0.216 88 A C 0.467 178.060 177.584 0.015 0.000 1.195 88 A CA 1.604 53.653 52.037 0.020 0.000 0.622 88 A CB -0.329 18.683 19.000 0.020 0.000 0.831 88 A HN 0.849 nan 8.150 nan 0.000 0.444 89 E N -0.876 119.335 120.200 0.018 0.000 2.281 89 E HA 0.562 4.875 4.350 -0.062 0.000 0.262 89 E C -2.848 173.760 176.600 0.012 0.000 0.933 89 E CA -2.663 53.745 56.400 0.013 0.000 0.809 89 E CB -0.025 29.684 29.700 0.015 0.000 1.242 89 E HN 0.046 nan 8.360 nan 0.000 0.418 90 P HA 0.038 nan 4.420 nan 0.000 0.265 90 P C -0.992 176.305 177.300 -0.004 0.000 1.193 90 P CA -0.164 62.931 63.100 -0.007 0.000 0.765 90 P CB 0.398 32.087 31.700 -0.017 0.000 0.823 91 K N 1.920 122.313 120.400 -0.013 0.000 2.263 91 K HA 0.363 4.646 4.320 -0.062 0.000 0.272 91 K C -0.708 175.873 176.600 -0.032 0.000 1.033 91 K CA -0.281 56.001 56.287 -0.008 0.000 0.884 91 K CB 0.400 32.898 32.500 -0.002 0.000 1.107 91 K HN 0.335 nan 8.250 nan 0.000 0.460 92 T N 3.117 117.655 114.554 -0.028 0.000 2.795 92 T HA 0.354 4.667 4.350 -0.062 0.000 0.282 92 T C -0.841 173.801 174.700 -0.096 0.000 0.980 92 T CA -0.643 61.396 62.100 -0.102 0.000 1.012 92 T CB 1.270 70.056 68.868 -0.138 0.000 0.936 92 T HN 0.255 nan 8.240 nan 0.000 0.457 93 V N 3.960 123.779 119.914 -0.157 0.000 2.487 93 V HA 0.402 4.484 4.120 -0.062 0.000 0.298 93 V C -1.028 174.985 176.094 -0.134 0.000 1.028 93 V CA -1.034 61.241 62.300 -0.043 0.000 0.860 93 V CB 1.113 32.951 31.823 0.025 0.000 0.991 93 V HN 0.803 nan 8.190 nan 0.000 0.427 94 Y N 2.148 122.512 120.300 0.105 0.000 2.320 94 Y HA 0.331 4.859 4.550 -0.037 0.000 0.324 94 Y C 0.035 176.067 175.900 0.220 0.000 1.190 94 Y CA -0.120 58.068 58.100 0.147 0.000 1.215 94 Y CB 1.019 39.540 38.460 0.102 0.000 1.221 94 Y HN 0.758 nan 8.280 nan 0.000 0.486 95 W N 5.281 126.699 121.300 0.197 0.000 2.368 95 W HA 0.160 4.784 4.660 -0.061 0.000 0.316 95 W C -0.686 175.941 176.519 0.181 0.000 1.375 95 W CA -0.776 56.663 57.345 0.157 0.000 1.261 95 W CB 0.317 29.854 29.460 0.127 0.000 1.298 95 W HN 0.401 nan 8.180 nan 0.000 0.539 96 D N 5.485 125.766 120.400 -0.198 0.000 2.344 96 D HA 0.191 4.793 4.640 -0.062 0.000 0.239 96 D C 1.107 176.989 176.300 -0.696 0.000 1.064 96 D CA -0.355 53.417 54.000 -0.380 0.000 0.829 96 D CB 1.164 41.899 40.800 -0.108 0.000 1.129 96 D HN 0.560 nan 8.370 nan 0.000 0.506 97 R N 1.792 121.735 120.500 -0.929 0.000 2.159 97 R HA -0.104 4.199 4.340 -0.062 0.000 0.237 97 R C 0.441 176.639 176.300 -0.171 0.000 1.131 97 R CA 1.256 56.959 56.100 -0.662 0.000 0.982 97 R CB 0.263 30.288 30.300 -0.457 0.000 0.868 97 R HN 0.467 nan 8.270 nan 0.000 0.453 98 D N -0.692 119.626 120.400 -0.137 0.000 2.358 98 D HA 0.096 4.698 4.640 -0.062 0.000 0.224 98 D C 0.372 176.673 176.300 0.002 0.000 1.123 98 D CA 0.489 54.467 54.000 -0.038 0.000 0.833 98 D CB 0.421 41.196 40.800 -0.041 0.000 0.946 98 D HN 0.207 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.616 119.600 0.026 0.000 2.572 99 M HA 0.000 4.443 4.480 -0.062 0.000 0.227 99 M CA 0.000 55.341 55.300 0.069 0.000 0.988 99 M CB 0.000 32.634 32.600 0.057 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411