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 3mzt_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.348 176.300 0.080 0.000 1.140 0 M CA 0.000 55.396 55.300 0.160 0.000 0.988 0 M CB 0.000 32.666 32.600 0.110 0.000 1.302 1 I N 1.392 121.977 120.570 0.024 0.000 2.750 1 I HA 0.736 4.906 4.170 -0.001 0.000 0.308 1 I C -1.226 174.815 176.117 -0.127 0.000 1.016 1 I CA -0.644 60.558 61.300 -0.164 0.000 1.098 1 I CB 2.065 39.825 38.000 -0.400 0.000 1.279 1 I HN 0.345 nan 8.210 nan 0.000 0.454 2 Q N 5.393 125.123 119.800 -0.117 0.000 2.353 2 Q HA 0.613 4.952 4.340 -0.001 0.000 0.268 2 Q C -1.365 174.643 176.000 0.013 0.000 1.045 2 Q CA -0.566 55.260 55.803 0.037 0.000 0.811 2 Q CB 1.603 30.384 28.738 0.071 0.000 1.305 2 Q HN 0.657 nan 8.270 nan 0.000 0.447 3 R N 1.185 121.783 120.500 0.163 0.000 2.663 3 R HA 0.445 4.784 4.340 -0.001 0.000 0.267 3 R C -1.208 175.225 176.300 0.223 0.000 1.038 3 R CA -0.523 55.685 56.100 0.180 0.000 0.886 3 R CB 1.931 32.364 30.300 0.220 0.000 1.249 3 R HN 0.678 nan 8.270 nan 0.000 0.463 4 T N 3.443 118.090 114.554 0.155 0.000 2.930 4 T HA 0.253 4.603 4.350 -0.001 0.000 0.306 4 T C -2.220 172.517 174.700 0.062 0.000 1.045 4 T CA -0.951 61.223 62.100 0.124 0.000 1.134 4 T CB 0.648 69.576 68.868 0.099 0.000 0.961 4 T HN 0.340 nan 8.240 nan 0.000 0.545 5 P HA 0.255 nan 4.420 nan 0.000 0.282 5 P C -0.653 176.620 177.300 -0.045 0.000 1.262 5 P CA -0.461 62.587 63.100 -0.086 0.000 0.773 5 P CB 0.523 32.136 31.700 -0.145 0.000 0.879 6 K N 3.487 123.847 120.400 -0.067 0.000 2.326 6 K HA 0.331 4.650 4.320 -0.001 0.000 0.275 6 K C -0.457 176.140 176.600 -0.006 0.000 1.018 6 K CA -0.150 56.123 56.287 -0.022 0.000 0.962 6 K CB 0.056 32.544 32.500 -0.020 0.000 0.953 6 K HN 0.438 nan 8.250 nan 0.000 0.475 7 I N 4.548 125.145 120.570 0.046 0.000 2.478 7 I HA 0.161 4.330 4.170 -0.001 0.000 0.287 7 I C -0.794 175.404 176.117 0.136 0.000 1.042 7 I CA -0.715 60.635 61.300 0.083 0.000 1.067 7 I CB 1.901 39.941 38.000 0.067 0.000 1.233 7 I HN 0.548 nan 8.210 nan 0.000 0.431 8 Q N 6.190 126.116 119.800 0.211 0.000 2.340 8 Q HA 0.691 5.030 4.340 -0.001 0.000 0.268 8 Q C -1.256 174.941 176.000 0.329 0.000 1.031 8 Q CA -0.971 54.983 55.803 0.252 0.000 0.804 8 Q CB 3.284 32.171 28.738 0.248 0.000 1.286 8 Q HN 0.360 nan 8.270 nan 0.000 0.448 9 V N 3.482 123.586 119.914 0.318 0.000 2.444 9 V HA 0.567 4.686 4.120 -0.001 0.000 0.294 9 V C -1.109 175.243 176.094 0.429 0.000 1.022 9 V CA -0.753 61.718 62.300 0.284 0.000 0.850 9 V CB 0.407 32.380 31.823 0.249 0.000 0.992 9 V HN 0.792 nan 8.190 nan 0.000 0.426 10 Y N 1.990 122.373 120.300 0.137 0.000 2.638 10 Y HA 0.820 5.369 4.550 -0.002 0.000 0.335 10 Y C -0.240 175.633 175.900 -0.046 0.000 1.155 10 Y CA -1.213 56.993 58.100 0.177 0.000 1.046 10 Y CB 1.267 39.801 38.460 0.124 0.000 1.303 10 Y HN 0.545 nan 8.280 nan 0.000 0.460 11 S N 1.634 117.398 115.700 0.107 0.000 2.617 11 S HA 0.441 4.911 4.470 -0.001 0.000 0.283 11 S C 0.759 175.460 174.600 0.168 0.000 1.189 11 S CA -0.589 57.605 58.200 -0.010 0.000 1.036 11 S CB 2.189 65.494 63.200 0.174 0.000 1.014 11 S HN 1.028 nan 8.310 nan 0.000 0.522 12 R N 0.505 121.059 120.500 0.089 0.000 2.061 12 R HA 0.056 4.395 4.340 -0.001 0.000 0.230 12 R C -0.271 175.912 176.300 -0.195 0.000 1.140 12 R CA 1.068 57.145 56.100 -0.039 0.000 0.940 12 R CB -0.215 30.049 30.300 -0.060 0.000 0.839 12 R HN 0.663 nan 8.270 nan 0.000 0.429 13 F N 0.386 120.430 119.950 0.157 0.000 2.410 13 F HA 0.419 4.945 4.527 -0.002 0.000 0.324 13 F C -1.837 174.052 175.800 0.149 0.000 1.093 13 F CA -2.876 55.198 58.000 0.124 0.000 1.028 13 F CB 0.570 39.624 39.000 0.091 0.000 1.309 13 F HN 0.009 nan 8.300 nan 0.000 0.499 14 P HA 0.190 nan 4.420 nan 0.000 0.271 14 P C -1.274 176.177 177.300 0.251 0.000 1.218 14 P CA -0.357 62.899 63.100 0.260 0.000 0.780 14 P CB 0.557 32.372 31.700 0.192 0.000 0.901 15 A N 2.906 125.891 122.820 0.275 0.000 2.454 15 A HA 0.207 4.526 4.320 -0.001 0.000 0.260 15 A C 0.019 177.690 177.584 0.145 0.000 1.106 15 A CA 0.020 52.208 52.037 0.252 0.000 0.780 15 A CB -0.280 18.980 19.000 0.434 0.000 1.044 15 A HN 0.532 nan 8.150 nan 0.000 0.498 16 E N 2.538 122.783 120.200 0.076 0.000 2.218 16 E HA 0.162 4.511 4.350 -0.001 0.000 0.263 16 E C -0.936 175.671 176.600 0.012 0.000 0.879 16 E CA -1.021 55.402 56.400 0.038 0.000 0.762 16 E CB 1.228 30.933 29.700 0.009 0.000 1.166 16 E HN 0.699 nan 8.360 nan 0.000 0.415 17 N N 1.380 120.098 118.700 0.030 0.000 2.357 17 N HA -0.030 4.709 4.740 -0.001 0.000 0.257 17 N C 1.101 176.603 175.510 -0.012 0.000 1.250 17 N CA 1.543 54.606 53.050 0.022 0.000 0.862 17 N CB 1.051 39.561 38.487 0.039 0.000 1.066 17 N HN 0.943 nan 8.380 nan 0.000 0.468 18 G N 1.601 110.381 108.800 -0.034 0.000 2.320 18 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.242 18 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.242 18 G C 0.090 174.944 174.900 -0.076 0.000 1.033 18 G CA 0.056 45.129 45.100 -0.045 0.000 0.620 18 G HN 0.514 nan 8.290 nan 0.000 0.517 19 K N 1.576 121.924 120.400 -0.087 0.000 2.298 19 K HA 0.460 4.779 4.320 -0.001 0.000 0.280 19 K C 0.608 177.102 176.600 -0.177 0.000 1.032 19 K CA 0.141 56.363 56.287 -0.109 0.000 0.958 19 K CB 1.523 33.970 32.500 -0.088 0.000 0.978 19 K HN 0.295 nan 8.250 nan 0.000 0.472 20 S N 2.389 117.985 115.700 -0.174 0.000 2.579 20 S HA 0.109 4.578 4.470 -0.001 0.000 0.275 20 S C 0.072 174.541 174.600 -0.220 0.000 1.345 20 S CA -0.106 57.956 58.200 -0.230 0.000 1.031 20 S CB 0.343 63.441 63.200 -0.171 0.000 0.892 20 S HN 0.711 nan 8.310 nan 0.000 0.529 21 N N 0.907 119.430 118.700 -0.295 0.000 3.449 21 N HA 0.464 5.203 4.740 -0.001 0.000 0.312 21 N C -2.179 173.349 175.510 0.029 0.000 1.557 21 N CA -0.541 52.477 53.050 -0.052 0.000 0.864 21 N CB 0.566 38.972 38.487 -0.135 0.000 1.799 21 N HN 0.556 nan 8.380 nan 0.000 0.554 22 F N 0.800 120.951 119.950 0.336 0.000 2.547 22 F HA 0.519 5.046 4.527 -0.001 0.000 0.316 22 F C -0.311 175.482 175.800 -0.011 0.000 1.121 22 F CA -0.760 57.387 58.000 0.246 0.000 0.911 22 F CB 1.727 40.779 39.000 0.088 0.000 1.179 22 F HN 0.252 nan 8.300 nan 0.000 0.443 23 L N 5.168 126.191 121.223 -0.334 0.000 2.309 23 L HA 0.535 4.874 4.340 -0.001 0.000 0.282 23 L C -0.913 175.691 176.870 -0.443 0.000 1.036 23 L CA -0.214 54.110 54.840 -0.860 0.000 0.806 23 L CB 0.768 41.871 42.059 -1.593 0.000 1.220 23 L HN 0.506 nan 8.230 nan 0.000 0.429 24 N N 3.603 121.935 118.700 -0.615 0.000 2.269 24 N HA 0.407 5.146 4.740 -0.001 0.000 0.304 24 N C -1.678 173.624 175.510 -0.347 0.000 1.072 24 N CA -0.443 52.300 53.050 -0.512 0.000 0.802 24 N CB 2.120 39.943 38.487 -1.106 0.000 1.348 24 N HN 0.593 nan 8.380 nan 0.000 0.484 25 c N 3.062 121.658 118.600 -0.006 0.000 2.344 25 c HA 0.392 4.962 4.570 -0.001 0.000 0.326 25 c C -0.878 173.405 174.090 0.323 0.000 1.201 25 c CA -0.730 55.684 56.329 0.141 0.000 1.410 25 c CB -1.191 41.376 42.510 0.095 0.000 2.070 25 c HN 0.733 nan 8.230 nan 0.000 0.445 26 Y N 5.800 126.248 120.300 0.247 0.000 2.367 26 Y HA 0.624 5.173 4.550 -0.002 0.000 0.342 26 Y C -0.379 175.622 175.900 0.170 0.000 0.979 26 Y CA -0.156 58.090 58.100 0.243 0.000 1.161 26 Y CB 1.010 39.610 38.460 0.234 0.000 1.155 26 Y HN 0.546 nan 8.280 nan 0.000 0.503 27 V N 6.440 126.276 119.914 -0.131 0.000 2.417 27 V HA 0.583 4.702 4.120 -0.001 0.000 0.291 27 V C -0.466 175.377 176.094 -0.419 0.000 1.024 27 V CA -0.493 61.721 62.300 -0.142 0.000 0.861 27 V CB 1.189 33.048 31.823 0.061 0.000 0.985 27 V HN 0.846 nan 8.190 nan 0.000 0.436 28 S N 2.823 118.229 115.700 -0.489 0.000 2.667 28 S HA 1.051 5.520 4.470 -0.001 0.000 0.292 28 S C -0.149 173.930 174.600 -0.868 0.000 1.126 28 S CA -0.017 57.713 58.200 -0.784 0.000 0.881 28 S CB 2.506 65.402 63.200 -0.507 0.000 1.132 28 S HN 1.665 nan 8.310 nan 0.000 0.492 29 G N 0.033 108.098 108.800 -1.226 0.000 2.441 29 G HA2 0.394 4.353 3.960 -0.001 0.000 0.222 29 G HA3 0.394 4.353 3.960 -0.001 0.000 0.222 29 G C -2.167 172.262 174.900 -0.784 0.000 1.254 29 G CA -0.786 43.859 45.100 -0.759 0.000 0.959 29 G HN 0.724 nan 8.290 nan 0.000 0.474 30 F N 0.861 120.896 119.950 0.143 0.000 2.565 30 F HA 0.659 5.185 4.527 -0.001 0.000 0.313 30 F C 0.156 176.133 175.800 0.296 0.000 1.091 30 F CA -0.391 57.704 58.000 0.158 0.000 0.915 30 F CB 1.765 40.673 39.000 -0.153 0.000 1.208 30 F HN 0.616 nan 8.300 nan 0.000 0.453 31 H N 0.981 120.410 119.070 0.597 0.000 2.905 31 H HA -0.102 4.453 4.556 -0.001 0.000 0.331 31 H C -2.242 173.139 175.328 0.087 0.000 1.078 31 H CA 0.044 56.254 56.048 0.270 0.000 1.084 31 H CB -0.961 28.926 29.762 0.209 0.000 1.617 31 H HN 0.387 nan 8.280 nan 0.000 0.383 32 P HA -0.203 nan 4.420 nan 0.000 0.214 32 P C 0.792 177.949 177.300 -0.238 0.000 1.163 32 P CA 2.280 64.911 63.100 -0.782 0.000 0.889 32 P CB -0.023 31.194 31.700 -0.804 0.000 0.790 33 S N -0.603 114.971 115.700 -0.209 0.000 3.356 33 S HA -0.234 4.235 4.470 -0.001 0.000 0.376 33 S C -0.055 174.476 174.600 -0.116 0.000 0.924 33 S CA 0.811 58.913 58.200 -0.162 0.000 1.316 33 S CB -2.821 60.303 63.200 -0.127 0.000 0.922 33 S HN 0.356 nan 8.310 nan 0.000 0.553 34 D N -1.758 118.573 120.400 -0.115 0.000 3.079 34 D HA -0.210 4.429 4.640 -0.001 0.000 0.214 34 D C 0.376 176.649 176.300 -0.045 0.000 1.145 34 D CA 1.338 55.291 54.000 -0.078 0.000 0.958 34 D CB -1.684 39.069 40.800 -0.079 0.000 1.117 34 D HN 1.151 nan 8.370 nan 0.000 0.416 35 I N 0.674 121.231 120.570 -0.022 0.000 3.017 35 I HA -0.175 3.994 4.170 -0.001 0.000 0.310 35 I C 0.482 176.596 176.117 -0.004 0.000 1.220 35 I CA 1.034 62.360 61.300 0.043 0.000 1.450 35 I CB 0.407 38.447 38.000 0.068 0.000 1.317 35 I HN 0.009 nan 8.210 nan 0.000 0.570 36 E N 6.765 126.956 120.200 -0.015 0.000 2.155 36 E HA 0.440 4.789 4.350 -0.001 0.000 0.264 36 E C -1.631 174.875 176.600 -0.156 0.000 0.886 36 E CA -0.699 55.657 56.400 -0.073 0.000 0.752 36 E CB 1.624 31.295 29.700 -0.047 0.000 1.133 36 E HN 0.452 nan 8.360 nan 0.000 0.414 37 V N 4.475 124.182 119.914 -0.346 0.000 2.495 37 V HA 0.419 4.538 4.120 -0.001 0.000 0.298 37 V C -0.306 175.495 176.094 -0.488 0.000 1.031 37 V CA -0.817 61.157 62.300 -0.543 0.000 0.871 37 V CB 1.928 33.104 31.823 -1.078 0.000 0.988 37 V HN 0.660 nan 8.190 nan 0.000 0.432 38 D N 3.091 123.325 120.400 -0.277 0.000 2.490 38 D HA 0.668 5.308 4.640 -0.001 0.000 0.232 38 D C -0.920 175.318 176.300 -0.104 0.000 1.053 38 D CA -0.349 53.556 54.000 -0.157 0.000 0.914 38 D CB 2.858 43.610 40.800 -0.080 0.000 1.431 38 D HN 0.286 nan 8.370 nan 0.000 0.483 39 L N 1.102 122.297 121.223 -0.046 0.000 2.346 39 L HA 0.558 4.897 4.340 -0.001 0.000 0.274 39 L C -0.660 176.223 176.870 0.022 0.000 1.007 39 L CA -0.782 54.051 54.840 -0.011 0.000 0.818 39 L CB 1.635 43.684 42.059 -0.017 0.000 1.284 39 L HN 0.101 nan 8.230 nan 0.000 0.424 40 L N 2.963 124.218 121.223 0.052 0.000 2.386 40 L HA 0.530 4.869 4.340 -0.001 0.000 0.271 40 L C -0.446 176.473 176.870 0.081 0.000 0.993 40 L CA -0.633 54.239 54.840 0.052 0.000 0.819 40 L CB 2.147 44.222 42.059 0.027 0.000 1.294 40 L HN 0.499 nan 8.230 nan 0.000 0.414 41 K N 3.881 124.297 120.400 0.027 0.000 2.347 41 K HA 0.276 4.596 4.320 -0.001 0.000 0.262 41 K C -0.571 175.936 176.600 -0.154 0.000 1.052 41 K CA -0.361 55.837 56.287 -0.147 0.000 0.946 41 K CB 0.341 32.831 32.500 -0.016 0.000 1.220 41 K HN 0.695 nan 8.250 nan 0.000 0.450 42 N N 3.432 122.019 118.700 -0.189 0.000 2.746 42 N HA -0.181 4.558 4.740 -0.001 0.000 0.250 42 N C 0.547 176.027 175.510 -0.050 0.000 1.055 42 N CA 1.255 54.240 53.050 -0.107 0.000 0.699 42 N CB -1.535 36.892 38.487 -0.100 0.000 0.919 42 N HN 1.073 nan 8.380 nan 0.000 0.548 43 G N -1.361 107.421 108.800 -0.030 0.000 2.245 43 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.264 43 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.264 43 G C -0.170 174.726 174.900 -0.007 0.000 0.985 43 G CA 0.821 45.914 45.100 -0.011 0.000 0.625 43 G HN 0.460 nan 8.290 nan 0.000 0.536 44 E N 0.618 120.811 120.200 -0.011 0.000 2.197 44 E HA 0.412 4.761 4.350 -0.001 0.000 0.281 44 E C 0.656 177.262 176.600 0.009 0.000 0.995 44 E CA -0.818 55.581 56.400 -0.001 0.000 0.808 44 E CB 1.197 30.896 29.700 -0.002 0.000 1.093 44 E HN 0.520 nan 8.360 nan 0.000 0.394 45 R N 3.270 123.775 120.500 0.009 0.000 2.570 45 R HA 0.151 4.490 4.340 -0.001 0.000 0.277 45 R C -0.088 176.225 176.300 0.023 0.000 1.039 45 R CA -0.019 56.088 56.100 0.012 0.000 1.065 45 R CB 0.273 30.576 30.300 0.004 0.000 0.964 45 R HN 0.470 nan 8.270 nan 0.000 0.428 46 I N 3.505 124.093 120.570 0.031 0.000 2.498 46 I HA 0.105 4.274 4.170 -0.001 0.000 0.301 46 I C 1.096 177.233 176.117 0.033 0.000 0.984 46 I CA -0.704 60.620 61.300 0.041 0.000 1.204 46 I CB 1.879 39.912 38.000 0.056 0.000 1.362 46 I HN 0.687 nan 8.210 nan 0.000 0.471 47 E N 3.178 123.398 120.200 0.034 0.000 2.045 47 E HA 0.012 4.361 4.350 -0.001 0.000 0.190 47 E C 0.468 177.086 176.600 0.030 0.000 0.968 47 E CA 0.878 57.296 56.400 0.030 0.000 0.813 47 E CB 0.080 29.796 29.700 0.027 0.000 0.780 47 E HN 0.414 nan 8.360 nan 0.000 0.455 48 K N 2.264 122.681 120.400 0.028 0.000 2.449 48 K HA 0.107 4.426 4.320 -0.001 0.000 0.237 48 K C -0.361 176.245 176.600 0.010 0.000 1.265 48 K CA -0.111 56.188 56.287 0.021 0.000 1.193 48 K CB -0.235 32.280 32.500 0.025 0.000 1.515 48 K HN -0.047 nan 8.250 nan 0.000 0.259 49 V N -0.518 119.403 119.914 0.011 0.000 2.398 49 V HA 0.378 4.497 4.120 -0.001 0.000 0.286 49 V C 0.066 176.111 176.094 -0.082 0.000 1.026 49 V CA -1.030 61.264 62.300 -0.009 0.000 0.868 49 V CB 1.620 33.489 31.823 0.078 0.000 0.982 49 V HN 0.186 nan 8.190 nan 0.000 0.443 50 E N 4.028 124.018 120.200 -0.350 0.000 2.280 50 E HA 0.534 4.883 4.350 -0.001 0.000 0.261 50 E C -0.580 175.621 176.600 -0.665 0.000 1.088 50 E CA -0.359 55.692 56.400 -0.581 0.000 0.915 50 E CB 1.573 30.742 29.700 -0.885 0.000 1.141 50 E HN 1.045 nan 8.360 nan 0.000 0.433 51 H N -2.614 116.097 119.070 -0.599 0.000 3.016 51 H HA 0.392 4.947 4.556 -0.001 0.000 0.362 51 H C -0.510 174.702 175.328 -0.193 0.000 1.233 51 H CA -0.820 54.871 56.048 -0.594 0.000 1.124 51 H CB 0.948 29.968 29.762 -1.236 0.000 1.850 51 H HN 0.468 nan 8.280 nan 0.000 0.549 52 S N 0.932 116.675 115.700 0.072 0.000 2.655 52 S HA 0.102 4.571 4.470 -0.001 0.000 0.265 52 S C -0.148 174.509 174.600 0.094 0.000 1.240 52 S CA -0.709 57.541 58.200 0.084 0.000 0.986 52 S CB 0.544 63.837 63.200 0.154 0.000 0.985 52 S HN 0.605 nan 8.310 nan 0.000 0.562 53 D N 0.421 120.858 120.400 0.062 0.000 2.390 53 D HA 0.148 4.787 4.640 -0.001 0.000 0.236 53 D C -0.058 176.289 176.300 0.079 0.000 1.189 53 D CA -0.105 53.943 54.000 0.080 0.000 0.887 53 D CB 0.143 40.969 40.800 0.043 0.000 1.198 53 D HN 0.504 nan 8.370 nan 0.000 0.444 54 L N 0.960 122.238 121.223 0.092 0.000 2.319 54 L HA 0.188 4.527 4.340 -0.001 0.000 0.280 54 L C -0.427 176.461 176.870 0.031 0.000 1.099 54 L CA 0.086 54.972 54.840 0.077 0.000 0.828 54 L CB 0.695 42.821 42.059 0.111 0.000 1.150 54 L HN 0.124 nan 8.230 nan 0.000 0.442 55 S N 5.792 121.357 115.700 -0.224 0.000 2.541 55 S HA 0.792 5.261 4.470 -0.001 0.000 0.283 55 S C -0.622 173.819 174.600 -0.265 0.000 1.196 55 S CA -0.432 57.507 58.200 -0.434 0.000 1.062 55 S CB 0.929 63.548 63.200 -0.967 0.000 1.009 55 S HN 0.576 nan 8.310 nan 0.000 0.502 56 F N -0.880 118.859 119.950 -0.351 0.000 2.745 56 F HA 0.862 5.389 4.527 -0.001 0.000 0.316 56 F C -0.191 175.404 175.800 -0.342 0.000 1.155 56 F CA -1.106 56.694 58.000 -0.334 0.000 0.937 56 F CB 0.741 39.423 39.000 -0.530 0.000 1.361 56 F HN 0.573 nan 8.300 nan 0.000 0.472 57 S N -0.161 115.463 115.700 -0.126 0.000 2.837 57 S HA 0.505 4.974 4.470 -0.001 0.000 0.314 57 S C 0.476 175.028 174.600 -0.080 0.000 1.098 57 S CA -0.816 57.286 58.200 -0.164 0.000 0.903 57 S CB 1.629 64.783 63.200 -0.077 0.000 1.310 57 S HN 0.759 nan 8.310 nan 0.000 0.581 58 K N 0.983 121.363 120.400 -0.033 0.000 2.009 58 K HA -0.157 4.162 4.320 -0.001 0.000 0.210 58 K C 1.196 177.863 176.600 0.113 0.000 1.049 58 K CA 2.190 58.494 56.287 0.029 0.000 0.929 58 K CB -0.707 31.826 32.500 0.056 0.000 0.714 58 K HN 0.818 nan 8.250 nan 0.000 0.440 59 D N -1.505 118.994 120.400 0.165 0.000 2.371 59 D HA -0.134 4.506 4.640 -0.001 0.000 0.234 59 D C -0.381 176.165 176.300 0.411 0.000 1.049 59 D CA 0.035 54.204 54.000 0.281 0.000 0.907 59 D CB -0.555 40.399 40.800 0.256 0.000 0.891 59 D HN 0.326 nan 8.370 nan 0.000 0.531 60 W N 0.876 122.304 121.300 0.214 0.000 4.435 60 W HA -0.267 4.393 4.660 -0.001 0.000 0.351 60 W C 0.078 176.685 176.519 0.147 0.000 1.319 60 W CA 0.591 58.038 57.345 0.171 0.000 0.791 60 W CB -2.424 27.105 29.460 0.115 0.000 2.419 60 W HN 0.148 nan 8.180 nan 0.000 1.406 61 S N 0.752 116.567 115.700 0.193 0.000 2.603 61 S HA 0.789 5.258 4.470 -0.001 0.000 0.268 61 S C -0.479 174.162 174.600 0.069 0.000 1.317 61 S CA -0.024 58.074 58.200 -0.170 0.000 1.012 61 S CB 1.709 64.606 63.200 -0.505 0.000 0.926 61 S HN 0.642 nan 8.310 nan 0.000 0.539 62 F N -1.568 118.264 119.950 -0.197 0.000 2.693 62 F HA 0.760 5.286 4.527 -0.002 0.000 0.309 62 F C -1.209 174.549 175.800 -0.070 0.000 1.129 62 F CA -1.673 56.272 58.000 -0.093 0.000 0.948 62 F CB 0.512 39.512 39.000 0.001 0.000 1.315 62 F HN 0.748 nan 8.300 nan 0.000 0.447 63 Y N 1.550 121.819 120.300 -0.050 0.000 2.698 63 Y HA 0.963 5.511 4.550 -0.002 0.000 0.332 63 Y C -1.779 174.133 175.900 0.019 0.000 1.119 63 Y CA -2.027 55.920 58.100 -0.255 0.000 1.109 63 Y CB 1.777 40.014 38.460 -0.371 0.000 1.308 63 Y HN 1.083 nan 8.280 nan 0.000 0.499 64 L N 1.407 122.684 121.223 0.090 0.000 2.983 64 L HA 0.547 4.887 4.340 -0.001 0.000 0.249 64 L C -2.575 174.435 176.870 0.233 0.000 0.963 64 L CA -0.389 54.562 54.840 0.186 0.000 1.011 64 L CB 2.003 44.224 42.059 0.271 0.000 1.607 64 L HN 0.943 nan 8.230 nan 0.000 0.447 65 L N 3.920 125.320 121.223 0.295 0.000 2.385 65 L HA 0.742 5.081 4.340 -0.001 0.000 0.273 65 L C -1.807 175.253 176.870 0.316 0.000 0.990 65 L CA -0.008 55.066 54.840 0.390 0.000 0.821 65 L CB 1.751 44.070 42.059 0.433 0.000 1.279 65 L HN 0.577 nan 8.230 nan 0.000 0.412 66 Y N 4.546 125.006 120.300 0.265 0.000 2.468 66 Y HA 0.734 5.283 4.550 -0.001 0.000 0.342 66 Y C -0.783 175.236 175.900 0.198 0.000 1.021 66 Y CA -0.254 57.946 58.100 0.166 0.000 1.079 66 Y CB 1.919 40.419 38.460 0.065 0.000 1.226 66 Y HN 0.602 nan 8.280 nan 0.000 0.460 67 Y N -1.498 118.896 120.300 0.157 0.000 2.641 67 Y HA 0.719 5.269 4.550 -0.001 0.000 0.333 67 Y C -1.144 174.827 175.900 0.118 0.000 1.174 67 Y CA -1.248 56.894 58.100 0.070 0.000 1.057 67 Y CB 1.639 40.123 38.460 0.040 0.000 1.322 67 Y HN 0.545 nan 8.280 nan 0.000 0.457 68 T N 1.124 115.831 114.554 0.255 0.000 2.932 68 T HA 0.432 4.781 4.350 -0.001 0.000 0.318 68 T C -1.549 173.206 174.700 0.093 0.000 1.265 68 T CA -0.643 61.563 62.100 0.176 0.000 1.036 68 T CB 1.250 70.123 68.868 0.009 0.000 1.209 68 T HN 1.013 nan 8.240 nan 0.000 0.484 69 E N 3.536 123.632 120.200 -0.174 0.000 2.383 69 E HA 0.562 4.911 4.350 -0.001 0.000 0.264 69 E C -0.567 175.937 176.600 -0.159 0.000 1.050 69 E CA -0.254 55.692 56.400 -0.758 0.000 0.896 69 E CB 0.259 29.460 29.700 -0.831 0.000 0.982 69 E HN 0.512 nan 8.360 nan 0.000 0.424 70 F N -0.701 118.969 119.950 -0.467 0.000 2.779 70 F HA 0.683 5.209 4.527 -0.002 0.000 0.316 70 F C -1.372 174.267 175.800 -0.268 0.000 1.164 70 F CA -0.871 56.936 58.000 -0.322 0.000 0.924 70 F CB 1.316 40.054 39.000 -0.436 0.000 1.348 70 F HN 0.511 nan 8.300 nan 0.000 0.467 71 T N 2.702 116.939 114.554 -0.529 0.000 3.078 71 T HA 0.570 4.919 4.350 -0.001 0.000 0.328 71 T C -3.104 171.368 174.700 -0.380 0.000 0.987 71 T CA -1.380 60.383 62.100 -0.563 0.000 1.049 71 T CB 1.004 69.712 68.868 -0.267 0.000 1.011 71 T HN 0.681 nan 8.240 nan 0.000 0.463 72 P HA 0.369 nan 4.420 nan 0.000 0.270 72 P C -0.156 177.207 177.300 0.106 0.000 1.223 72 P CA 0.087 63.169 63.100 -0.029 0.000 0.785 72 P CB 0.783 32.515 31.700 0.055 0.000 0.923 73 T N -2.619 112.077 114.554 0.238 0.000 2.778 73 T HA 0.357 4.706 4.350 -0.001 0.000 0.293 73 T C 0.686 175.489 174.700 0.171 0.000 1.144 73 T CA -0.624 61.569 62.100 0.155 0.000 1.010 73 T CB 1.125 70.066 68.868 0.121 0.000 1.325 73 T HN 0.191 nan 8.240 nan 0.000 0.515 74 E N 0.488 120.749 120.200 0.103 0.000 2.170 74 E HA 0.048 4.397 4.350 -0.001 0.000 0.191 74 E C 1.877 178.519 176.600 0.070 0.000 0.981 74 E CA 0.821 57.268 56.400 0.078 0.000 0.830 74 E CB -0.336 29.391 29.700 0.044 0.000 0.775 74 E HN 0.821 nan 8.360 nan 0.000 0.470 75 K N 0.753 121.191 120.400 0.064 0.000 2.097 75 K HA -0.025 4.294 4.320 -0.001 0.000 0.205 75 K C 0.032 176.651 176.600 0.032 0.000 1.050 75 K CA 1.062 57.373 56.287 0.040 0.000 0.938 75 K CB -0.140 32.378 32.500 0.030 0.000 0.718 75 K HN -0.046 nan 8.250 nan 0.000 0.442 76 D N 1.908 122.344 120.400 0.061 0.000 2.304 76 D HA 0.144 4.783 4.640 -0.001 0.000 0.250 76 D C -0.464 175.801 176.300 -0.059 0.000 1.107 76 D CA 0.013 53.989 54.000 -0.041 0.000 0.885 76 D CB 1.096 41.870 40.800 -0.043 0.000 1.192 76 D HN 0.077 nan 8.370 nan 0.000 0.436 77 E N 1.662 121.742 120.200 -0.199 0.000 2.134 77 E HA 0.245 4.594 4.350 -0.001 0.000 0.278 77 E C -0.932 175.539 176.600 -0.215 0.000 0.959 77 E CA -0.537 55.812 56.400 -0.085 0.000 0.783 77 E CB 0.850 30.523 29.700 -0.045 0.000 1.095 77 E HN 0.357 nan 8.360 nan 0.000 0.399 78 Y N 0.507 120.966 120.300 0.264 0.000 2.429 78 Y HA 0.667 5.216 4.550 -0.001 0.000 0.342 78 Y C 0.280 176.298 175.900 0.196 0.000 1.004 78 Y CA -0.737 57.492 58.100 0.214 0.000 1.075 78 Y CB 2.220 40.810 38.460 0.217 0.000 1.214 78 Y HN 0.527 nan 8.280 nan 0.000 0.455 79 A N 0.991 123.961 122.820 0.249 0.000 2.612 79 A HA 0.600 4.919 4.320 -0.001 0.000 0.293 79 A C -1.802 175.835 177.584 0.088 0.000 1.075 79 A CA -0.733 51.402 52.037 0.163 0.000 0.680 79 A CB 0.915 19.985 19.000 0.118 0.000 1.279 79 A HN 0.822 nan 8.150 nan 0.000 0.411 80 c N 0.838 119.480 118.600 0.070 0.000 2.358 80 c HA 0.854 5.423 4.570 -0.001 0.000 0.342 80 c C 0.271 174.369 174.090 0.013 0.000 1.234 80 c CA -0.339 56.004 56.329 0.024 0.000 1.969 80 c CB 0.384 42.914 42.510 0.032 0.000 2.346 80 c HN 0.884 nan 8.230 nan 0.000 0.525 81 R N 4.184 124.670 120.500 -0.024 0.000 2.513 81 R HA 0.752 5.091 4.340 -0.001 0.000 0.301 81 R C -1.881 174.389 176.300 -0.050 0.000 0.968 81 R CA -0.369 55.717 56.100 -0.023 0.000 0.872 81 R CB 1.483 31.771 30.300 -0.019 0.000 1.177 81 R HN 0.628 nan 8.270 nan 0.000 0.444 82 V N 4.178 124.080 119.914 -0.021 0.000 2.604 82 V HA 0.415 4.534 4.120 -0.001 0.000 0.305 82 V C -0.563 175.543 176.094 0.020 0.000 1.043 82 V CA -0.955 61.335 62.300 -0.017 0.000 0.888 82 V CB 2.007 33.832 31.823 0.003 0.000 0.995 82 V HN 0.747 nan 8.190 nan 0.000 0.429 83 N N 3.184 121.900 118.700 0.026 0.000 2.407 83 N HA 0.456 5.195 4.740 -0.001 0.000 0.277 83 N C -1.340 174.246 175.510 0.128 0.000 0.995 83 N CA -0.289 52.793 53.050 0.052 0.000 0.903 83 N CB 1.330 39.824 38.487 0.011 0.000 1.218 83 N HN 0.905 nan 8.380 nan 0.000 0.487 84 H N 1.438 120.517 119.070 0.015 0.000 3.046 84 H HA 0.071 4.626 4.556 -0.001 0.000 0.363 84 H C 1.052 176.399 175.328 0.031 0.000 1.203 84 H CA -0.486 55.580 56.048 0.031 0.000 1.169 84 H CB 1.649 31.455 29.762 0.074 0.000 1.851 84 H HN 0.207 nan 8.280 nan 0.000 0.546 85 V N 1.811 121.397 119.914 -0.547 0.000 2.313 85 V HA -0.287 3.833 4.120 -0.001 0.000 0.253 85 V C 2.199 178.217 176.094 -0.126 0.000 1.070 85 V CA 2.782 64.896 62.300 -0.310 0.000 1.057 85 V CB -1.883 29.739 31.823 -0.335 0.000 0.653 85 V HN 0.860 nan 8.190 nan 0.000 0.450 86 T N -1.371 113.166 114.554 -0.029 0.000 2.977 86 T HA 0.074 4.423 4.350 -0.001 0.000 0.271 86 T C 0.611 175.394 174.700 0.140 0.000 1.105 86 T CA 0.768 62.962 62.100 0.156 0.000 1.116 86 T CB -0.850 68.214 68.868 0.327 0.000 0.878 86 T HN 0.510 nan 8.240 nan 0.000 0.509 87 L N 2.309 123.615 121.223 0.138 0.000 2.289 87 L HA 0.402 4.741 4.340 -0.001 0.000 0.285 87 L C 1.629 178.528 176.870 0.048 0.000 1.049 87 L CA -0.600 54.297 54.840 0.094 0.000 0.804 87 L CB 1.671 43.794 42.059 0.108 0.000 1.195 87 L HN 0.160 nan 8.230 nan 0.000 0.428 88 S N 1.335 117.057 115.700 0.036 0.000 2.453 88 S HA 0.019 4.488 4.470 -0.001 0.000 0.231 88 S C 0.574 175.184 174.600 0.017 0.000 1.005 88 S CA 0.289 58.501 58.200 0.020 0.000 0.949 88 S CB 0.097 63.307 63.200 0.017 0.000 0.774 88 S HN 0.736 nan 8.310 nan 0.000 0.510 89 Q N 0.391 120.206 119.800 0.025 0.000 2.501 89 Q HA 0.531 4.870 4.340 -0.001 0.000 0.288 89 Q C -3.138 172.879 176.000 0.028 0.000 1.051 89 Q CA -2.441 53.375 55.803 0.021 0.000 0.788 89 Q CB 1.878 30.626 28.738 0.017 0.000 1.469 89 Q HN 0.039 nan 8.270 nan 0.000 0.416 90 P HA -0.015 nan 4.420 nan 0.000 0.263 90 P C -1.354 175.961 177.300 0.026 0.000 1.195 90 P CA 0.143 63.256 63.100 0.021 0.000 0.762 90 P CB 0.378 32.084 31.700 0.010 0.000 0.799 91 K N 3.852 124.272 120.400 0.032 0.000 2.172 91 K HA 0.481 4.800 4.320 -0.001 0.000 0.276 91 K C -0.822 175.796 176.600 0.030 0.000 1.013 91 K CA -0.461 55.847 56.287 0.035 0.000 0.913 91 K CB 0.431 32.956 32.500 0.043 0.000 1.055 91 K HN 0.376 nan 8.250 nan 0.000 0.461 92 I N 4.527 125.117 120.570 0.033 0.000 2.447 92 I HA 0.237 4.406 4.170 -0.001 0.000 0.287 92 I C -1.000 175.147 176.117 0.050 0.000 1.023 92 I CA -1.201 60.121 61.300 0.037 0.000 1.083 92 I CB 2.067 40.086 38.000 0.032 0.000 1.245 92 I HN 0.322 nan 8.210 nan 0.000 0.434 93 V N 6.454 126.406 119.914 0.063 0.000 2.435 93 V HA 0.373 4.492 4.120 -0.001 0.000 0.290 93 V C 0.079 176.239 176.094 0.111 0.000 1.030 93 V CA -0.851 61.499 62.300 0.083 0.000 0.881 93 V CB 1.772 33.652 31.823 0.094 0.000 0.983 93 V HN 0.629 nan 8.190 nan 0.000 0.445 94 K N 2.734 123.204 120.400 0.117 0.000 2.118 94 K HA 0.286 4.605 4.320 -0.001 0.000 0.267 94 K C -0.792 175.947 176.600 0.232 0.000 0.991 94 K CA -0.538 55.842 56.287 0.155 0.000 0.916 94 K CB 1.369 33.931 32.500 0.104 0.000 1.041 94 K HN 0.684 nan 8.250 nan 0.000 0.455 95 W N 3.854 125.210 121.300 0.094 0.000 2.419 95 W HA 0.067 4.726 4.660 -0.001 0.000 0.312 95 W C -0.637 175.951 176.519 0.115 0.000 1.323 95 W CA -0.184 57.225 57.345 0.107 0.000 1.293 95 W CB 0.343 29.875 29.460 0.121 0.000 1.324 95 W HN 0.392 nan 8.180 nan 0.000 0.512 96 D N 5.979 126.180 120.400 -0.332 0.000 2.453 96 D HA 0.126 4.765 4.640 -0.001 0.000 0.238 96 D C 1.426 177.351 176.300 -0.624 0.000 1.088 96 D CA -0.488 53.243 54.000 -0.449 0.000 0.854 96 D CB 0.960 41.666 40.800 -0.157 0.000 1.076 96 D HN 0.672 nan 8.370 nan 0.000 0.533 97 R N 2.307 122.249 120.500 -0.929 0.000 2.237 97 R HA -0.055 4.285 4.340 -0.001 0.000 0.219 97 R C -0.213 175.982 176.300 -0.174 0.000 1.080 97 R CA 1.023 56.778 56.100 -0.575 0.000 0.995 97 R CB 0.152 30.110 30.300 -0.570 0.000 0.875 97 R HN 0.127 nan 8.270 nan 0.000 0.462 98 D N -0.406 119.895 120.400 -0.166 0.000 2.360 98 D HA 0.122 4.761 4.640 -0.001 0.000 0.210 98 D C 0.603 176.881 176.300 -0.036 0.000 1.047 98 D CA 0.426 54.385 54.000 -0.069 0.000 0.854 98 D CB 0.302 41.062 40.800 -0.067 0.000 0.936 98 D HN 0.156 nan 8.370 nan 0.000 0.514 99 M N 0.000 119.575 119.600 -0.041 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 99 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411