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 1aok_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLFQFAKMIN GKLGXAFSVW NYISYGcYcG WGGQGTPKDA TDRccFVHDc DATA SEQUENCE cYGRVRXGcX NXXXXXXPKL AIYYYSFKKG NIVcGKXNNG cLRDIcEcDR DATA SEQUENCE VAANcFHQNK NTYNANYKFL SSXSRcRQTG EKc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.630 175.510 0.200 0.000 1.280 1 N CA 0.000 53.077 53.050 0.044 0.000 0.885 1 N CB 0.000 38.503 38.487 0.026 0.000 1.341 2 L N -0.705 120.676 121.223 0.263 0.000 2.131 2 L HA -0.006 4.335 4.340 0.001 0.000 0.210 2 L C 1.995 179.047 176.870 0.304 0.000 1.092 2 L CA 1.414 56.465 54.840 0.352 0.000 0.759 2 L CB -0.499 41.765 42.059 0.342 0.000 0.903 2 L HN 0.530 nan 8.230 nan 0.000 0.435 3 F N 1.082 121.102 119.950 0.118 0.000 2.126 3 F HA -0.291 4.237 4.527 0.001 0.000 0.299 3 F C 2.588 178.431 175.800 0.072 0.000 1.096 3 F CA 1.804 59.854 58.000 0.084 0.000 1.255 3 F CB -0.155 38.881 39.000 0.061 0.000 0.997 3 F HN 0.067 nan 8.300 nan 0.000 0.479 4 Q N -1.096 118.883 119.800 0.298 0.000 2.123 4 Q HA -0.156 4.185 4.340 0.001 0.000 0.199 4 Q C 2.163 178.210 176.000 0.077 0.000 0.966 4 Q CA 1.292 57.187 55.803 0.153 0.000 0.845 4 Q CB -0.470 28.232 28.738 -0.060 0.000 0.907 4 Q HN 0.472 nan 8.270 nan 0.000 0.439 5 F N 1.557 121.521 119.950 0.024 0.000 2.095 5 F HA -0.180 4.348 4.527 0.001 0.000 0.298 5 F C 2.135 177.882 175.800 -0.087 0.000 1.104 5 F CA 1.243 59.245 58.000 0.004 0.000 1.232 5 F CB -0.755 38.316 39.000 0.119 0.000 0.987 5 F HN 0.008 nan 8.300 nan 0.000 0.475 6 A N 0.587 123.340 122.820 -0.112 0.000 1.908 6 A HA -0.207 4.113 4.320 0.001 0.000 0.218 6 A C 2.308 179.709 177.584 -0.305 0.000 1.181 6 A CA 1.775 53.616 52.037 -0.326 0.000 0.627 6 A CB -0.601 18.191 19.000 -0.346 0.000 0.818 6 A HN 0.324 nan 8.150 nan 0.000 0.445 7 K N -0.668 119.594 120.400 -0.230 0.000 2.097 7 K HA -0.056 4.265 4.320 0.001 0.000 0.206 7 K C 2.034 178.664 176.600 0.049 0.000 1.049 7 K CA 1.431 57.654 56.287 -0.105 0.000 0.933 7 K CB -0.471 32.050 32.500 0.034 0.000 0.717 7 K HN 0.597 nan 8.250 nan 0.000 0.442 8 M N 0.373 119.960 119.600 -0.022 0.000 2.086 8 M HA -0.141 4.339 4.480 0.001 0.000 0.261 8 M C 2.304 178.635 176.300 0.052 0.000 1.067 8 M CA 1.539 56.868 55.300 0.049 0.000 1.116 8 M CB -0.441 32.087 32.600 -0.120 0.000 1.348 8 M HN 0.028 nan 8.290 nan 0.000 0.407 9 I N 0.335 120.818 120.570 -0.145 0.000 2.142 9 I HA -0.319 3.851 4.170 0.001 0.000 0.240 9 I C 2.046 178.086 176.117 -0.129 0.000 1.078 9 I CA 1.180 62.368 61.300 -0.187 0.000 1.343 9 I CB -0.641 37.138 38.000 -0.367 0.000 1.046 9 I HN 0.318 nan 8.210 nan 0.000 0.405 10 N N 1.109 119.699 118.700 -0.183 0.000 2.120 10 N HA -0.124 4.617 4.740 0.001 0.000 0.188 10 N C 1.870 177.275 175.510 -0.175 0.000 1.024 10 N CA 1.612 54.545 53.050 -0.195 0.000 0.852 10 N CB -0.743 37.583 38.487 -0.270 0.000 1.003 10 N HN 0.421 nan 8.380 nan 0.000 0.424 11 G N 0.560 109.260 108.800 -0.166 0.000 2.443 11 G HA2 -0.180 3.780 3.960 0.001 0.000 0.219 11 G HA3 -0.180 3.780 3.960 0.001 0.000 0.219 11 G C 1.733 176.434 174.900 -0.332 0.000 1.131 11 G CA 0.582 45.397 45.100 -0.476 0.000 0.775 11 G HN 0.148 nan 8.290 nan 0.000 0.547 12 K N -0.399 119.982 120.400 -0.032 0.000 2.098 12 K HA 0.203 4.524 4.320 0.001 0.000 0.203 12 K C 2.184 178.749 176.600 -0.058 0.000 1.051 12 K CA 0.529 56.785 56.287 -0.051 0.000 0.957 12 K CB -0.179 32.312 32.500 -0.014 0.000 0.738 12 K HN 0.280 nan 8.250 nan 0.000 0.447 13 L N -1.297 119.933 121.223 0.012 0.000 2.515 13 L HA 0.260 4.601 4.340 0.001 0.000 0.223 13 L C 0.892 177.776 176.870 0.023 0.000 1.079 13 L CA 0.546 55.441 54.840 0.092 0.000 0.857 13 L CB 0.435 42.555 42.059 0.101 0.000 1.050 13 L HN 0.292 nan 8.230 nan 0.000 0.476 17 F N 0.061 119.956 119.950 -0.092 0.000 2.748 17 F HA -0.293 4.234 4.527 0.001 0.000 0.370 17 F C 1.978 177.672 175.800 -0.177 0.000 0.620 17 F CA 1.422 59.387 58.000 -0.058 0.000 1.233 17 F CB -1.905 37.159 39.000 0.107 0.000 1.708 17 F HN 0.518 nan 8.300 nan 0.000 0.298 18 S N -0.050 115.605 115.700 -0.075 0.000 2.370 18 S HA -0.190 4.280 4.470 0.001 0.000 0.226 18 S C 2.048 176.598 174.600 -0.082 0.000 1.033 18 S CA 1.279 59.444 58.200 -0.058 0.000 1.011 18 S CB -0.423 62.757 63.200 -0.033 0.000 0.852 18 S HN 0.427 nan 8.310 nan 0.000 0.457 19 V N 0.774 120.491 119.914 -0.327 0.000 2.453 19 V HA -0.195 3.925 4.120 0.001 0.000 0.252 19 V C 1.489 177.436 176.094 -0.244 0.000 1.068 19 V CA 1.731 63.804 62.300 -0.378 0.000 1.070 19 V CB -0.599 30.787 31.823 -0.729 0.000 0.664 19 V HN 0.754 nan 8.190 nan 0.000 0.461 20 W N -0.010 121.323 121.300 0.056 0.000 2.468 20 W HA -0.083 4.577 4.660 0.000 0.000 0.262 20 W C 2.164 178.655 176.519 -0.047 0.000 1.241 20 W CA 0.754 58.125 57.345 0.044 0.000 1.232 20 W CB -0.677 28.839 29.460 0.093 0.000 1.124 20 W HN 0.318 nan 8.180 nan 0.000 0.597 21 N N -0.874 117.808 118.700 -0.031 0.000 2.459 21 N HA -0.125 4.616 4.740 0.001 0.000 0.181 21 N C 0.365 175.533 175.510 -0.570 0.000 1.046 21 N CA 0.693 53.527 53.050 -0.361 0.000 0.904 21 N CB -0.203 37.783 38.487 -0.835 0.000 0.964 21 N HN 0.213 nan 8.380 nan 0.000 0.444 22 Y N -0.277 119.974 120.300 -0.082 0.000 2.636 22 Y HA 0.272 4.822 4.550 0.001 0.000 0.260 22 Y C 1.272 177.182 175.900 0.016 0.000 1.177 22 Y CA -0.435 57.582 58.100 -0.140 0.000 1.209 22 Y CB 0.367 38.589 38.460 -0.397 0.000 1.166 22 Y HN 0.049 nan 8.280 nan 0.000 0.531 23 I N -0.761 119.899 120.570 0.150 0.000 2.353 23 I HA -0.125 4.045 4.170 0.001 0.000 0.248 23 I C 0.829 177.069 176.117 0.205 0.000 1.119 23 I CA 1.251 62.688 61.300 0.227 0.000 1.417 23 I CB -0.429 37.733 38.000 0.270 0.000 1.078 23 I HN 0.089 nan 8.210 nan 0.000 0.421 24 S N -0.407 115.328 115.700 0.058 0.000 2.446 24 S HA 0.371 4.841 4.470 0.001 0.000 0.230 24 S C -1.372 173.184 174.600 -0.073 0.000 1.051 24 S CA -0.439 57.792 58.200 0.051 0.000 1.113 24 S CB 0.127 63.347 63.200 0.032 0.000 1.184 24 S HN 0.173 nan 8.310 nan 0.000 0.435 25 Y N 3.709 123.957 120.300 -0.087 0.000 2.470 25 Y HA 0.592 5.142 4.550 0.000 0.000 0.341 25 Y C 0.369 176.221 175.900 -0.080 0.000 1.021 25 Y CA 0.689 58.691 58.100 -0.162 0.000 1.025 25 Y CB 1.407 39.718 38.460 -0.248 0.000 1.266 25 Y HN 1.119 nan 8.280 nan 0.000 0.448 26 G N 2.328 110.770 108.800 -0.596 0.000 2.641 26 G HA2 -0.306 3.655 3.960 0.001 0.000 0.254 26 G HA3 -0.306 3.655 3.960 0.001 0.000 0.254 26 G C 0.603 175.403 174.900 -0.167 0.000 1.315 26 G CA -0.105 44.742 45.100 -0.421 0.000 0.907 26 G HN 1.043 nan 8.290 nan 0.000 0.572 27 c N -1.209 117.315 118.600 -0.126 0.000 2.563 27 c HA 0.356 4.926 4.570 0.001 0.000 0.268 27 c C 1.882 175.727 174.090 -0.407 0.000 1.365 27 c CA 1.409 57.593 56.329 -0.242 0.000 1.754 27 c CB -1.185 41.151 42.510 -0.290 0.000 1.932 27 c HN 0.501 nan 8.230 nan 0.000 0.536 28 Y N -1.835 118.538 120.300 0.123 0.000 2.423 28 Y HA 0.257 4.807 4.550 0.001 0.000 0.257 28 Y C 1.382 177.420 175.900 0.230 0.000 1.087 28 Y CA -0.439 57.775 58.100 0.190 0.000 1.258 28 Y CB -0.226 38.387 38.460 0.255 0.000 1.237 28 Y HN 0.062 nan 8.280 nan 0.000 0.517 29 c N 1.994 120.810 118.600 0.360 0.000 2.619 29 c HA 0.460 5.030 4.570 0.001 0.000 0.389 29 c C 1.732 176.014 174.090 0.320 0.000 1.314 29 c CA 0.794 57.326 56.329 0.338 0.000 1.678 29 c CB -0.789 41.909 42.510 0.313 0.000 2.398 29 c HN 0.971 nan 8.230 nan 0.000 0.582 30 G N 3.277 112.288 108.800 0.352 0.000 5.229 30 G HA2 -0.280 3.680 3.960 0.001 0.000 0.250 30 G HA3 -0.280 3.680 3.960 0.001 0.000 0.250 30 G C 0.456 175.626 174.900 0.451 0.000 1.380 30 G CA 0.589 45.924 45.100 0.391 0.000 0.933 30 G HN 0.666 nan 8.290 nan 0.000 0.731 31 W N 1.707 123.100 121.300 0.155 0.000 2.615 31 W HA 0.421 5.081 4.660 0.001 0.000 0.423 31 W C 1.368 177.923 176.519 0.059 0.000 1.666 31 W CA 0.784 58.199 57.345 0.116 0.000 1.717 31 W CB 0.964 30.489 29.460 0.109 0.000 1.696 31 W HN 1.648 nan 8.180 nan 0.000 0.701 32 G N 0.375 109.110 108.800 -0.108 0.000 2.554 32 G HA2 0.060 4.020 3.960 0.001 0.000 0.253 32 G HA3 0.060 4.020 3.960 0.001 0.000 0.253 32 G C 0.485 175.232 174.900 -0.255 0.000 1.172 32 G CA 0.819 45.838 45.100 -0.135 0.000 0.950 32 G HN 1.880 nan 8.290 nan 0.000 0.557 33 G N -0.903 107.658 108.800 -0.398 0.000 2.151 33 G HA2 0.336 4.296 3.960 0.001 0.000 0.156 33 G HA3 0.336 4.296 3.960 0.001 0.000 0.156 33 G C -0.088 174.682 174.900 -0.216 0.000 1.017 33 G CA 1.419 46.367 45.100 -0.253 0.000 0.686 33 G HN 1.665 nan 8.290 nan 0.000 0.503 34 Q N -0.807 118.723 119.800 -0.451 0.000 2.426 34 Q HA 0.568 4.908 4.340 0.001 0.000 0.278 34 Q C 0.142 176.047 176.000 -0.158 0.000 1.007 34 Q CA 0.356 56.079 55.803 -0.134 0.000 0.850 34 Q CB 1.986 30.681 28.738 -0.071 0.000 1.427 34 Q HN 1.980 nan 8.270 nan 0.000 0.391 35 G N 0.915 109.751 108.800 0.060 0.000 2.566 35 G HA2 -0.143 3.818 3.960 0.001 0.000 0.599 35 G HA3 -0.143 3.818 3.960 0.001 0.000 0.599 35 G C -1.024 173.955 174.900 0.131 0.000 1.292 35 G CA -0.439 44.689 45.100 0.047 0.000 0.922 35 G HN 0.572 nan 8.290 nan 0.000 0.514 36 T N 3.255 117.825 114.554 0.027 0.000 2.817 36 T HA 0.580 4.931 4.350 0.001 0.000 0.293 36 T C -2.125 172.568 174.700 -0.013 0.000 0.964 36 T CA -0.462 61.611 62.100 -0.044 0.000 1.085 36 T CB 1.459 70.282 68.868 -0.075 0.000 0.921 36 T HN 0.523 nan 8.240 nan 0.000 0.502 37 P HA 0.100 nan 4.420 nan 0.000 0.265 37 P C 0.686 177.931 177.300 -0.092 0.000 1.187 37 P CA -0.261 62.841 63.100 0.004 0.000 0.766 37 P CB 0.602 32.255 31.700 -0.077 0.000 0.820 38 K N 1.599 121.883 120.400 -0.193 0.000 2.305 38 K HA 0.036 4.356 4.320 0.001 0.000 0.199 38 K C 0.595 177.050 176.600 -0.242 0.000 1.047 38 K CA 1.193 57.236 56.287 -0.405 0.000 0.976 38 K CB -0.172 31.662 32.500 -1.110 0.000 0.765 38 K HN 0.691 nan 8.250 nan 0.000 0.474 39 D N -3.055 117.291 120.400 -0.090 0.000 2.992 39 D HA 0.159 4.799 4.640 0.001 0.000 0.349 39 D C 0.515 176.867 176.300 0.087 0.000 1.393 39 D CA -0.069 53.953 54.000 0.038 0.000 0.887 39 D CB -0.022 40.854 40.800 0.127 0.000 1.447 39 D HN -0.187 nan 8.370 nan 0.000 0.524 40 A N -0.292 122.596 122.820 0.113 0.000 1.930 40 A HA -0.014 4.306 4.320 0.001 0.000 0.217 40 A C 1.953 179.642 177.584 0.174 0.000 1.175 40 A CA 2.487 54.596 52.037 0.121 0.000 0.627 40 A CB -1.247 17.816 19.000 0.106 0.000 0.815 40 A HN 0.589 nan 8.150 nan 0.000 0.443 41 T N -0.047 114.629 114.554 0.203 0.000 2.708 41 T HA -0.157 4.193 4.350 0.001 0.000 0.266 41 T C 1.733 176.611 174.700 0.296 0.000 1.037 41 T CA 1.688 63.935 62.100 0.245 0.000 1.146 41 T CB -0.410 68.511 68.868 0.088 0.000 0.865 41 T HN 0.534 nan 8.240 nan 0.000 0.435 42 D N 0.570 121.149 120.400 0.299 0.000 2.123 42 D HA -0.102 4.538 4.640 0.001 0.000 0.196 42 D C 2.323 178.789 176.300 0.277 0.000 0.992 42 D CA 0.903 55.084 54.000 0.302 0.000 0.833 42 D CB -0.148 40.757 40.800 0.174 0.000 0.954 42 D HN 0.076 nan 8.370 nan 0.000 0.455 43 R N 0.129 120.745 120.500 0.193 0.000 2.091 43 R HA -0.075 4.266 4.340 0.001 0.000 0.238 43 R C 2.330 178.762 176.300 0.220 0.000 1.136 43 R CA 1.578 57.780 56.100 0.170 0.000 0.959 43 R CB -1.111 29.249 30.300 0.099 0.000 0.856 43 R HN 0.264 nan 8.270 nan 0.000 0.437 44 c N -0.826 117.916 118.600 0.237 0.000 2.401 44 c HA -0.165 4.406 4.570 0.001 0.000 0.276 44 c C 2.905 177.159 174.090 0.273 0.000 1.233 44 c CA 0.913 57.375 56.329 0.222 0.000 1.753 44 c CB -1.316 41.378 42.510 0.307 0.000 2.029 44 c HN 0.653 nan 8.230 nan 0.000 0.478 45 c N -0.186 118.661 118.600 0.412 0.000 2.440 45 c HA -0.085 4.485 4.570 0.001 0.000 0.278 45 c C 2.435 176.688 174.090 0.271 0.000 1.295 45 c CA 0.754 57.326 56.329 0.405 0.000 1.738 45 c CB -1.637 41.144 42.510 0.452 0.000 1.987 45 c HN 0.667 nan 8.230 nan 0.000 0.492 46 F N 1.946 121.908 119.950 0.020 0.000 2.102 46 F HA -0.140 4.387 4.527 0.001 0.000 0.298 46 F C 2.211 177.909 175.800 -0.170 0.000 1.105 46 F CA 1.724 59.542 58.000 -0.302 0.000 1.239 46 F CB -0.599 38.111 39.000 -0.483 0.000 0.991 46 F HN 0.041 nan 8.300 nan 0.000 0.474 47 V N 0.475 120.322 119.914 -0.112 0.000 2.407 47 V HA -0.341 3.780 4.120 0.001 0.000 0.248 47 V C 2.612 178.577 176.094 -0.214 0.000 1.055 47 V CA 2.304 64.490 62.300 -0.190 0.000 1.049 47 V CB -1.145 30.659 31.823 -0.032 0.000 0.662 47 V HN 0.541 nan 8.190 nan 0.000 0.455 48 H N 0.183 119.109 119.070 -0.241 0.000 2.387 48 H HA -0.168 4.389 4.556 0.001 0.000 0.299 48 H C 2.039 177.097 175.328 -0.450 0.000 1.090 48 H CA 1.880 57.710 56.048 -0.364 0.000 1.332 48 H CB 0.090 29.667 29.762 -0.309 0.000 1.386 48 H HN 0.416 nan 8.280 nan 0.000 0.516 49 D N 0.035 120.245 120.400 -0.317 0.000 2.144 49 D HA -0.118 4.523 4.640 0.001 0.000 0.200 49 D C 2.520 178.635 176.300 -0.308 0.000 0.978 49 D CA 0.955 54.789 54.000 -0.277 0.000 0.833 49 D CB -0.668 40.055 40.800 -0.127 0.000 0.961 49 D HN 0.370 nan 8.370 nan 0.000 0.470 50 c N 0.285 118.618 118.600 -0.446 0.000 2.425 50 c HA -0.130 4.440 4.570 0.001 0.000 0.277 50 c C 3.025 176.974 174.090 -0.235 0.000 1.280 50 c CA 0.071 56.176 56.329 -0.375 0.000 1.744 50 c CB -0.987 41.245 42.510 -0.464 0.000 1.989 50 c HN 0.486 nan 8.230 nan 0.000 0.491 51 c N -0.190 118.254 118.600 -0.259 0.000 2.432 51 c HA -0.124 4.446 4.570 0.001 0.000 0.277 51 c C 2.675 176.710 174.090 -0.091 0.000 1.249 51 c CA 1.023 57.237 56.329 -0.192 0.000 1.725 51 c CB -1.489 40.874 42.510 -0.245 0.000 2.028 51 c HN 0.642 nan 8.230 nan 0.000 0.477 52 Y N 1.359 121.463 120.300 -0.328 0.000 2.224 52 Y HA 0.029 4.579 4.550 0.001 0.000 0.289 52 Y C 2.730 178.526 175.900 -0.174 0.000 1.146 52 Y CA 1.335 59.272 58.100 -0.270 0.000 1.182 52 Y CB -1.526 36.756 38.460 -0.296 0.000 0.983 52 Y HN 0.445 nan 8.280 nan 0.000 0.524 53 G N -0.362 108.437 108.800 -0.003 0.000 2.448 53 G HA2 -0.240 3.721 3.960 0.001 0.000 0.219 53 G HA3 -0.240 3.721 3.960 0.001 0.000 0.219 53 G C 1.795 176.668 174.900 -0.045 0.000 1.127 53 G CA 0.444 45.523 45.100 -0.035 0.000 0.766 53 G HN 0.326 nan 8.290 nan 0.000 0.552 54 R N -0.448 120.019 120.500 -0.055 0.000 2.299 54 R HA 0.139 4.480 4.340 0.001 0.000 0.197 54 R C 0.182 176.453 176.300 -0.049 0.000 0.971 54 R CA -0.255 55.814 56.100 -0.052 0.000 1.030 54 R CB 0.185 30.450 30.300 -0.059 0.000 0.932 54 R HN 0.214 nan 8.270 nan 0.000 0.477 55 V N 2.876 122.759 119.914 -0.053 0.000 2.555 55 V HA 0.101 4.221 4.120 0.001 0.000 0.286 55 V C 0.558 176.617 176.094 -0.058 0.000 1.044 55 V CA 0.054 62.316 62.300 -0.063 0.000 1.026 55 V CB 0.902 32.667 31.823 -0.097 0.000 0.981 55 V HN 0.201 nan 8.190 nan 0.000 0.480 69 K N 0.501 120.829 120.400 -0.121 0.000 2.155 69 K HA 0.165 4.486 4.320 0.001 0.000 0.203 69 K C 1.412 178.032 176.600 0.034 0.000 1.052 69 K CA 1.025 57.331 56.287 0.031 0.000 0.948 69 K CB 0.041 32.588 32.500 0.078 0.000 0.728 69 K HN 0.157 nan 8.250 nan 0.000 0.448 70 L N 0.047 121.266 121.223 -0.007 0.000 2.609 70 L HA 0.289 4.629 4.340 0.001 0.000 0.230 70 L C 0.516 177.373 176.870 -0.023 0.000 1.087 70 L CA -0.423 54.414 54.840 -0.004 0.000 0.874 70 L CB 0.357 42.413 42.059 -0.005 0.000 1.114 70 L HN 0.023 nan 8.230 nan 0.000 0.488 71 A N 1.511 124.310 122.820 -0.034 0.000 2.454 71 A HA 0.421 4.742 4.320 0.001 0.000 0.260 71 A C -0.069 177.489 177.584 -0.043 0.000 1.106 71 A CA -0.083 51.942 52.037 -0.020 0.000 0.780 71 A CB -0.275 18.723 19.000 -0.004 0.000 1.044 71 A HN 0.207 nan 8.150 nan 0.000 0.498 72 I N 4.174 124.714 120.570 -0.050 0.000 2.304 72 I HA 0.317 4.488 4.170 0.001 0.000 0.291 72 I C -0.006 176.099 176.117 -0.018 0.000 1.018 72 I CA -0.443 60.785 61.300 -0.120 0.000 1.260 72 I CB 0.307 38.261 38.000 -0.077 0.000 1.390 72 I HN 0.803 nan 8.210 nan 0.000 0.475 73 Y N 5.655 126.022 120.300 0.112 0.000 2.645 73 Y HA 0.620 5.171 4.550 0.001 0.000 0.341 73 Y C -0.919 175.112 175.900 0.219 0.000 1.234 73 Y CA -1.670 56.509 58.100 0.131 0.000 1.352 73 Y CB 0.162 38.678 38.460 0.093 0.000 1.556 73 Y HN 0.422 nan 8.280 nan 0.000 0.607 74 Y N 1.352 121.925 120.300 0.456 0.000 2.462 74 Y HA 0.592 5.143 4.550 0.001 0.000 0.346 74 Y C -1.491 174.643 175.900 0.389 0.000 0.976 74 Y CA -1.690 56.595 58.100 0.308 0.000 1.044 74 Y CB 1.441 39.973 38.460 0.120 0.000 1.230 74 Y HN 0.693 nan 8.280 nan 0.000 0.455 75 Y N 1.670 121.449 120.300 -0.868 0.000 2.670 75 Y HA 0.841 5.391 4.550 0.001 0.000 0.334 75 Y C -1.474 173.933 175.900 -0.821 0.000 1.185 75 Y CA -0.783 56.937 58.100 -0.633 0.000 1.053 75 Y CB 1.094 39.419 38.460 -0.226 0.000 1.298 75 Y HN 0.660 nan 8.280 nan 0.000 0.459 76 S N 0.145 115.498 115.700 -0.577 0.000 2.656 76 S HA 0.732 5.202 4.470 0.001 0.000 0.273 76 S C -1.941 172.530 174.600 -0.216 0.000 1.168 76 S CA -0.916 57.016 58.200 -0.447 0.000 0.817 76 S CB 1.544 64.623 63.200 -0.201 0.000 1.146 76 S HN 0.583 nan 8.310 nan 0.000 0.475 77 F N 1.225 121.159 119.950 -0.026 0.000 2.420 77 F HA 0.565 5.093 4.527 0.001 0.000 0.342 77 F C 0.589 176.387 175.800 -0.003 0.000 1.113 77 F CA -0.309 57.700 58.000 0.015 0.000 1.059 77 F CB 1.770 40.779 39.000 0.016 0.000 1.128 77 F HN 0.412 nan 8.300 nan 0.000 0.475 78 K N 3.376 123.866 120.400 0.149 0.000 2.535 78 K HA 0.212 4.533 4.320 0.001 0.000 0.253 78 K C -0.264 176.393 176.600 0.094 0.000 0.953 78 K CA -0.940 55.403 56.287 0.092 0.000 0.863 78 K CB 1.692 34.219 32.500 0.045 0.000 1.111 78 K HN 0.682 nan 8.250 nan 0.000 0.431 79 K N 1.091 121.540 120.400 0.082 0.000 3.077 79 K HA -0.286 4.035 4.320 0.001 0.000 0.264 79 K C 0.430 177.075 176.600 0.075 0.000 1.008 79 K CA 1.272 57.594 56.287 0.059 0.000 0.740 79 K CB -2.278 30.245 32.500 0.040 0.000 1.273 79 K HN 1.027 nan 8.250 nan 0.000 0.477 80 G N -1.043 107.834 108.800 0.128 0.000 2.179 80 G HA2 -0.307 3.653 3.960 0.001 0.000 0.260 80 G HA3 -0.307 3.653 3.960 0.001 0.000 0.260 80 G C -0.205 174.865 174.900 0.283 0.000 0.977 80 G CA 0.289 45.479 45.100 0.150 0.000 0.641 80 G HN 0.588 nan 8.290 nan 0.000 0.533 81 N N 0.070 118.893 118.700 0.205 0.000 2.456 81 N HA 0.580 5.321 4.740 0.001 0.000 0.296 81 N C 0.307 175.778 175.510 -0.066 0.000 1.102 81 N CA -0.536 52.563 53.050 0.081 0.000 0.924 81 N CB 1.255 39.750 38.487 0.013 0.000 1.186 81 N HN 0.241 nan 8.380 nan 0.000 0.492 82 I N 1.252 121.673 120.570 -0.248 0.000 2.496 82 I HA 0.091 4.262 4.170 0.001 0.000 0.285 82 I C -0.199 175.764 176.117 -0.257 0.000 1.080 82 I CA -0.207 60.789 61.300 -0.507 0.000 1.404 82 I CB 0.573 38.293 38.000 -0.466 0.000 1.403 82 I HN -0.025 nan 8.210 nan 0.000 0.539 83 V N 6.394 126.183 119.914 -0.207 0.000 2.482 83 V HA 0.231 4.351 4.120 0.001 0.000 0.295 83 V C -0.254 175.792 176.094 -0.078 0.000 1.026 83 V CA -0.681 61.554 62.300 -0.109 0.000 0.856 83 V CB 1.558 33.347 31.823 -0.057 0.000 1.001 83 V HN 0.812 nan 8.190 nan 0.000 0.424 84 c N 4.049 122.604 118.600 -0.076 0.000 2.527 84 c HA 0.865 5.436 4.570 0.001 0.000 0.396 84 c C 1.014 175.119 174.090 0.025 0.000 1.289 84 c CA 0.086 56.385 56.329 -0.050 0.000 2.047 84 c CB 0.014 42.450 42.510 -0.123 0.000 2.568 84 c HN 1.128 nan 8.230 nan 0.000 0.573 85 G N 1.892 110.770 108.800 0.131 0.000 2.677 85 G HA2 0.664 4.624 3.960 0.001 0.000 0.291 85 G HA3 0.664 4.624 3.960 0.001 0.000 0.291 85 G C -1.561 173.498 174.900 0.265 0.000 1.435 85 G CA -0.576 44.633 45.100 0.181 0.000 0.826 85 G HN 0.811 nan 8.290 nan 0.000 0.491 89 N N 0.189 118.911 118.700 0.038 0.000 2.370 89 N HA 0.602 5.343 4.740 0.001 0.000 0.303 89 N C 1.163 176.680 175.510 0.012 0.000 1.103 89 N CA 0.508 53.569 53.050 0.018 0.000 0.848 89 N CB 1.772 40.268 38.487 0.014 0.000 1.235 89 N HN 0.766 nan 8.380 nan 0.000 0.496 90 G N 0.959 109.759 108.800 0.000 0.000 2.672 90 G HA2 -0.427 3.533 3.960 0.001 0.000 0.324 90 G HA3 -0.427 3.533 3.960 0.001 0.000 0.324 90 G C 1.489 176.382 174.900 -0.011 0.000 1.286 90 G CA 1.124 46.219 45.100 -0.007 0.000 1.004 90 G HN 0.862 nan 8.290 nan 0.000 0.548 91 c N 0.774 119.367 118.600 -0.012 0.000 2.422 91 c HA 0.250 4.821 4.570 0.001 0.000 0.279 91 c C 2.978 177.063 174.090 -0.008 0.000 1.305 91 c CA 1.729 58.045 56.329 -0.021 0.000 1.757 91 c CB -1.722 40.772 42.510 -0.027 0.000 1.962 91 c HN 0.577 nan 8.230 nan 0.000 0.499 92 L N 0.676 121.914 121.223 0.025 0.000 2.083 92 L HA -0.123 4.218 4.340 0.001 0.000 0.209 92 L C 3.266 180.155 176.870 0.031 0.000 1.083 92 L CA 2.012 56.898 54.840 0.078 0.000 0.752 92 L CB -0.860 41.266 42.059 0.112 0.000 0.899 92 L HN 0.426 nan 8.230 nan 0.000 0.433 93 R N 0.393 120.893 120.500 -0.001 0.000 2.070 93 R HA -0.182 4.159 4.340 0.001 0.000 0.233 93 R C 1.910 178.157 176.300 -0.089 0.000 1.137 93 R CA 2.064 58.139 56.100 -0.041 0.000 0.945 93 R CB -0.159 30.124 30.300 -0.028 0.000 0.845 93 R HN 0.304 nan 8.270 nan 0.000 0.430 94 D N 0.563 120.922 120.400 -0.070 0.000 2.097 94 D HA -0.161 4.480 4.640 0.001 0.000 0.195 94 D C 2.006 178.244 176.300 -0.103 0.000 0.989 94 D CA 1.420 55.371 54.000 -0.081 0.000 0.827 94 D CB -0.272 40.491 40.800 -0.062 0.000 0.966 94 D HN 0.328 nan 8.370 nan 0.000 0.456 95 I N 0.532 121.047 120.570 -0.092 0.000 2.163 95 I HA -0.317 3.853 4.170 0.001 0.000 0.243 95 I C 2.787 178.767 176.117 -0.229 0.000 1.085 95 I CA 0.790 62.041 61.300 -0.082 0.000 1.347 95 I CB -0.346 37.644 38.000 -0.017 0.000 1.044 95 I HN 0.135 nan 8.210 nan 0.000 0.408 96 c N 1.126 119.405 118.600 -0.536 0.000 2.413 96 c HA -0.224 4.346 4.570 0.001 0.000 0.276 96 c C 2.883 176.669 174.090 -0.506 0.000 1.248 96 c CA 1.905 57.610 56.329 -1.040 0.000 1.742 96 c CB -0.845 41.090 42.510 -0.959 0.000 2.017 96 c HN 0.545 nan 8.230 nan 0.000 0.481 97 E N -0.124 119.895 120.200 -0.302 0.000 2.106 97 E HA -0.145 4.205 4.350 0.001 0.000 0.192 97 E C 2.108 178.597 176.600 -0.186 0.000 0.984 97 E CA 2.034 58.309 56.400 -0.209 0.000 0.806 97 E CB -0.690 28.922 29.700 -0.147 0.000 0.750 97 E HN 0.739 nan 8.360 nan 0.000 0.458 98 c N 0.983 119.484 118.600 -0.166 0.000 2.413 98 c HA -0.146 4.425 4.570 0.001 0.000 0.277 98 c C 2.209 176.207 174.090 -0.153 0.000 1.228 98 c CA 1.078 57.308 56.329 -0.164 0.000 1.731 98 c CB -1.053 41.353 42.510 -0.174 0.000 2.042 98 c HN 0.525 nan 8.230 nan 0.000 0.468 99 D N 0.023 120.301 120.400 -0.202 0.000 2.104 99 D HA -0.137 4.503 4.640 0.001 0.000 0.194 99 D C 2.265 178.463 176.300 -0.170 0.000 0.994 99 D CA 1.061 54.876 54.000 -0.309 0.000 0.830 99 D CB -0.586 40.089 40.800 -0.208 0.000 0.959 99 D HN 0.477 nan 8.370 nan 0.000 0.452 100 R N 0.724 121.094 120.500 -0.216 0.000 2.094 100 R HA -0.149 4.191 4.340 0.001 0.000 0.239 100 R C 2.118 178.310 176.300 -0.180 0.000 1.137 100 R CA 1.395 57.372 56.100 -0.204 0.000 0.943 100 R CB -0.425 29.745 30.300 -0.216 0.000 0.850 100 R HN 0.052 nan 8.270 nan 0.000 0.433 101 V N 1.023 120.833 119.914 -0.172 0.000 2.343 101 V HA -0.226 3.894 4.120 0.001 0.000 0.247 101 V C 2.526 178.481 176.094 -0.232 0.000 1.051 101 V CA 1.922 64.124 62.300 -0.163 0.000 1.036 101 V CB -0.744 31.000 31.823 -0.132 0.000 0.654 101 V HN 0.588 nan 8.190 nan 0.000 0.451 102 A N -0.061 122.586 122.820 -0.289 0.000 1.898 102 A HA -0.078 4.243 4.320 0.001 0.000 0.216 102 A C 2.431 179.409 177.584 -1.009 0.000 1.181 102 A CA 1.978 53.664 52.037 -0.585 0.000 0.620 102 A CB -0.775 17.888 19.000 -0.560 0.000 0.819 102 A HN 0.557 nan 8.150 nan 0.000 0.442 103 A N 0.331 122.835 122.820 -0.527 0.000 1.902 103 A HA -0.204 4.117 4.320 0.001 0.000 0.217 103 A C 1.925 179.336 177.584 -0.290 0.000 1.181 103 A CA 1.862 53.638 52.037 -0.436 0.000 0.623 103 A CB -0.646 18.265 19.000 -0.148 0.000 0.818 103 A HN 0.536 nan 8.150 nan 0.000 0.443 104 N N -0.378 118.197 118.700 -0.208 0.000 2.120 104 N HA -0.153 4.588 4.740 0.001 0.000 0.188 104 N C 1.770 177.255 175.510 -0.042 0.000 1.024 104 N CA 1.453 54.455 53.050 -0.080 0.000 0.852 104 N CB -1.079 37.362 38.487 -0.075 0.000 1.003 104 N HN 0.572 nan 8.380 nan 0.000 0.424 105 c N 0.488 118.994 118.600 -0.157 0.000 2.429 105 c HA -0.069 4.502 4.570 0.001 0.000 0.277 105 c C 2.429 176.546 174.090 0.044 0.000 1.262 105 c CA 0.330 56.610 56.329 -0.081 0.000 1.733 105 c CB -1.505 40.920 42.510 -0.141 0.000 2.010 105 c HN 0.253 nan 8.230 nan 0.000 0.483 106 F N 0.343 120.268 119.950 -0.040 0.000 2.102 106 F HA -0.081 4.446 4.527 0.000 0.000 0.298 106 F C 2.515 178.325 175.800 0.017 0.000 1.105 106 F CA 1.809 59.770 58.000 -0.065 0.000 1.239 106 F CB -1.830 36.954 39.000 -0.359 0.000 0.991 106 F HN 0.476 nan 8.300 nan 0.000 0.474 107 H N 0.458 119.594 119.070 0.111 0.000 2.321 107 H HA -0.159 4.398 4.556 0.001 0.000 0.300 107 H C 1.987 177.354 175.328 0.065 0.000 1.087 107 H CA 2.024 58.112 56.048 0.068 0.000 1.319 107 H CB -0.035 29.742 29.762 0.026 0.000 1.379 107 H HN 0.321 nan 8.280 nan 0.000 0.501 108 Q N 0.049 119.868 119.800 0.032 0.000 2.135 108 Q HA -0.092 4.248 4.340 0.001 0.000 0.204 108 Q C 1.313 177.303 176.000 -0.016 0.000 0.981 108 Q CA 1.350 57.141 55.803 -0.020 0.000 0.856 108 Q CB 0.136 28.896 28.738 0.037 0.000 0.902 108 Q HN 0.477 nan 8.270 nan 0.000 0.425 109 N N 0.125 118.858 118.700 0.055 0.000 2.251 109 N HA 0.011 4.752 4.740 0.001 0.000 0.217 109 N C 0.774 176.343 175.510 0.099 0.000 1.124 109 N CA 0.022 53.122 53.050 0.084 0.000 0.843 109 N CB 0.381 38.950 38.487 0.136 0.000 1.024 109 N HN 0.190 nan 8.380 nan 0.000 0.501 110 K N 1.428 121.862 120.400 0.055 0.000 2.103 110 K HA -0.112 4.209 4.320 0.001 0.000 0.207 110 K C 0.977 177.615 176.600 0.063 0.000 1.048 110 K CA 1.197 57.522 56.287 0.063 0.000 0.930 110 K CB 0.187 32.673 32.500 -0.023 0.000 0.716 110 K HN 0.023 nan 8.250 nan 0.000 0.444 111 N N 0.358 119.076 118.700 0.030 0.000 2.258 111 N HA -0.128 4.612 4.740 0.001 0.000 0.187 111 N C 1.341 176.897 175.510 0.077 0.000 1.012 111 N CA 1.849 54.921 53.050 0.038 0.000 0.870 111 N CB -0.300 38.199 38.487 0.019 0.000 0.977 111 N HN 0.438 nan 8.380 nan 0.000 0.434 112 T N -3.922 110.696 114.554 0.106 0.000 3.145 112 T HA 0.075 4.425 4.350 0.001 0.000 0.255 112 T C 0.361 175.173 174.700 0.187 0.000 1.039 112 T CA -0.603 61.573 62.100 0.126 0.000 0.928 112 T CB -0.681 68.255 68.868 0.114 0.000 1.029 112 T HN 0.099 nan 8.240 nan 0.000 0.554 113 Y N 3.167 123.495 120.300 0.047 0.000 2.721 113 Y HA 0.198 4.749 4.550 0.000 0.000 0.329 113 Y C 0.301 176.272 175.900 0.118 0.000 1.211 113 Y CA -0.679 57.440 58.100 0.031 0.000 1.512 113 Y CB 0.113 38.499 38.460 -0.123 0.000 1.249 113 Y HN 0.335 nan 8.280 nan 0.000 0.549 114 N N 4.837 123.601 118.700 0.106 0.000 2.518 114 N HA 0.416 5.157 4.740 0.001 0.000 0.254 114 N C 0.337 175.848 175.510 0.001 0.000 0.979 114 N CA 0.124 53.209 53.050 0.059 0.000 0.930 114 N CB 1.015 39.470 38.487 -0.054 0.000 1.152 114 N HN 0.865 nan 8.380 nan 0.000 0.505 115 A N 3.595 126.485 122.820 0.117 0.000 2.076 115 A HA -0.170 4.150 4.320 0.001 0.000 0.220 115 A C 1.574 179.150 177.584 -0.014 0.000 1.160 115 A CA 1.233 53.353 52.037 0.138 0.000 0.653 115 A CB -0.518 18.583 19.000 0.168 0.000 0.801 115 A HN 0.873 nan 8.150 nan 0.000 0.455 116 N N -1.774 116.844 118.700 -0.137 0.000 2.573 116 N HA -0.098 4.643 4.740 0.001 0.000 0.187 116 N C 0.485 175.826 175.510 -0.281 0.000 1.107 116 N CA 0.692 53.614 53.050 -0.213 0.000 0.918 116 N CB -0.142 38.150 38.487 -0.325 0.000 0.966 116 N HN 0.573 nan 8.380 nan 0.000 0.448 117 Y N 0.906 121.011 120.300 -0.324 0.000 2.457 117 Y HA 0.228 4.779 4.550 0.001 0.000 0.263 117 Y C 0.323 175.840 175.900 -0.638 0.000 1.164 117 Y CA -0.270 57.474 58.100 -0.593 0.000 1.274 117 Y CB -0.017 37.833 38.460 -1.018 0.000 1.097 117 Y HN -0.159 nan 8.280 nan 0.000 0.523 118 K N 0.110 120.365 120.400 -0.242 0.000 2.326 118 K HA 0.124 4.445 4.320 0.001 0.000 0.275 118 K C -0.431 176.085 176.600 -0.140 0.000 1.018 118 K CA -0.267 55.849 56.287 -0.286 0.000 0.962 118 K CB 0.179 32.512 32.500 -0.278 0.000 0.953 118 K HN 0.021 nan 8.250 nan 0.000 0.475 119 F N -0.036 119.918 119.950 0.007 0.000 3.074 119 F HA -0.255 4.272 4.527 0.001 0.000 0.287 119 F C -0.018 175.774 175.800 -0.012 0.000 0.932 119 F CA 0.053 58.046 58.000 -0.012 0.000 0.995 119 F CB -1.952 37.032 39.000 -0.026 0.000 0.966 119 F HN 0.426 nan 8.300 nan 0.000 0.721 120 L N 0.281 121.561 121.223 0.096 0.000 2.461 120 L HA 0.258 4.598 4.340 0.001 0.000 0.272 120 L C 1.136 178.063 176.870 0.095 0.000 1.197 120 L CA 0.239 55.120 54.840 0.068 0.000 0.836 120 L CB 0.801 42.863 42.059 0.006 0.000 1.105 120 L HN 0.437 nan 8.230 nan 0.000 0.477 121 S N 1.107 116.850 115.700 0.072 0.000 2.672 121 S HA 0.290 4.761 4.470 0.001 0.000 0.276 121 S C 0.109 174.744 174.600 0.059 0.000 1.207 121 S CA -0.799 57.446 58.200 0.075 0.000 1.002 121 S CB 1.763 64.995 63.200 0.053 0.000 0.998 121 S HN 0.636 nan 8.310 nan 0.000 0.542 125 R N 0.612 121.117 120.500 0.007 0.000 2.276 125 R HA 0.369 4.709 4.340 0.001 0.000 0.196 125 R C -0.085 176.203 176.300 -0.021 0.000 0.961 125 R CA 0.618 56.719 56.100 0.001 0.000 1.024 125 R CB -0.310 29.996 30.300 0.010 0.000 0.940 125 R HN 0.484 nan 8.270 nan 0.000 0.480 126 c N 2.319 120.901 118.600 -0.030 0.000 3.075 126 c HA 0.398 4.968 4.570 0.001 0.000 0.262 126 c C 0.549 174.618 174.090 -0.035 0.000 1.371 126 c CA -1.008 55.289 56.329 -0.053 0.000 1.594 126 c CB -0.630 41.821 42.510 -0.099 0.000 1.849 126 c HN 0.227 nan 8.230 nan 0.000 0.475 127 R N 1.071 121.560 120.500 -0.018 0.000 2.734 127 R HA 0.154 4.495 4.340 0.001 0.000 0.266 127 R C 0.449 176.747 176.300 -0.003 0.000 1.044 127 R CA 0.027 56.123 56.100 -0.008 0.000 1.128 127 R CB 0.464 30.761 30.300 -0.004 0.000 1.010 127 R HN 0.510 nan 8.270 nan 0.000 0.461 128 Q N 1.702 121.505 119.800 0.004 0.000 2.274 128 Q HA 0.001 4.342 4.340 0.001 0.000 0.280 128 Q C -0.580 175.429 176.000 0.014 0.000 1.047 128 Q CA 0.646 56.458 55.803 0.015 0.000 0.907 128 Q CB 0.681 29.428 28.738 0.016 0.000 1.171 128 Q HN 0.707 nan 8.270 nan 0.000 0.381 129 T N -0.524 114.043 114.554 0.022 0.000 2.742 129 T HA 0.656 5.006 4.350 0.001 0.000 0.282 129 T C 0.686 175.397 174.700 0.018 0.000 1.025 129 T CA -0.541 61.565 62.100 0.010 0.000 1.020 129 T CB 1.090 69.954 68.868 -0.007 0.000 1.317 129 T HN 0.488 nan 8.240 nan 0.000 0.538 130 G N -0.169 108.635 108.800 0.005 0.000 3.262 130 G HA2 0.172 4.132 3.960 0.001 0.000 0.228 130 G HA3 0.172 4.132 3.960 0.001 0.000 0.228 130 G C 0.310 175.216 174.900 0.011 0.000 1.197 130 G CA -0.303 44.804 45.100 0.012 0.000 0.819 130 G HN 0.651 nan 8.290 nan 0.000 0.531 131 E N 1.527 121.721 120.200 -0.011 0.000 2.614 131 E HA 0.044 4.394 4.350 0.001 0.000 0.245 131 E C 0.166 176.817 176.600 0.085 0.000 1.039 131 E CA 0.742 57.107 56.400 -0.058 0.000 0.948 131 E CB 0.537 30.103 29.700 -0.224 0.000 0.937 131 E HN 0.134 nan 8.360 nan 0.000 0.498 132 K N 1.735 122.205 120.400 0.116 0.000 2.208 132 K HA 0.336 4.656 4.320 0.001 0.000 0.247 132 K C 0.090 176.854 176.600 0.274 0.000 0.953 132 K CA -0.664 55.732 56.287 0.182 0.000 0.837 132 K CB 1.662 34.214 32.500 0.087 0.000 1.131 132 K HN 0.462 nan 8.250 nan 0.000 0.431 133 c N 0.000 118.697 118.600 0.161 0.000 2.653 133 c HA 0.000 4.571 4.570 0.001 0.000 0.325 133 c CA 0.000 56.348 56.329 0.031 0.000 1.963 133 c CB 0.000 42.436 42.510 -0.123 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568