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 3hkz_1_H DATA FIRST_RESID 9 DATA SEQUENCE IDPRIHYLVP KHEVLNIDEA YKILKELGIR PEQLPWIRAS DPVARSINAK DATA SEQUENCE PGDIIRIIRK SQLYGEVVSY RYVI 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 9 I HA 0.000 nan 4.170 nan 0.000 0.000 9 I C 0.000 176.140 176.117 0.038 0.000 0.000 9 I CA 0.000 61.318 61.300 0.029 0.000 0.000 9 I CB 0.000 38.018 38.000 0.031 0.000 0.000 10 D N 6.182 126.591 120.400 0.015 0.000 4.733 10 D HA -0.116 4.524 4.640 -0.000 0.000 0.239 10 D C -1.724 174.566 176.300 -0.016 0.000 1.075 10 D CA 0.536 54.532 54.000 -0.007 0.000 1.258 10 D CB 0.649 41.442 40.800 -0.012 0.000 0.761 10 D HN 0.357 nan 8.370 nan 0.000 0.378 11 P HA -0.042 nan 4.420 nan 0.000 0.220 11 P C 1.163 178.385 177.300 -0.130 0.000 1.154 11 P CA 0.196 63.275 63.100 -0.035 0.000 0.837 11 P CB -0.018 31.677 31.700 -0.008 0.000 0.815 12 R N 0.401 120.828 120.500 -0.122 0.000 2.479 12 R HA -0.037 4.302 4.340 -0.000 0.000 0.212 12 R C 1.082 177.307 176.300 -0.125 0.000 1.367 12 R CA 0.647 56.688 56.100 -0.098 0.000 1.290 12 R CB -1.303 28.950 30.300 -0.078 0.000 0.876 12 R HN 0.305 nan 8.270 nan 0.000 0.486 13 I N -1.369 119.049 120.570 -0.254 0.000 4.399 13 I HA 0.091 4.261 4.170 -0.000 0.000 0.301 13 I C -0.197 175.874 176.117 -0.076 0.000 1.198 13 I CA -0.112 61.048 61.300 -0.232 0.000 1.315 13 I CB 0.469 38.243 38.000 -0.376 0.000 1.452 13 I HN 0.017 nan 8.210 nan 0.000 0.457 14 H N 1.950 121.063 119.070 0.071 0.000 3.157 14 H HA 0.259 4.814 4.556 -0.000 0.000 0.260 14 H C -0.108 175.336 175.328 0.193 0.000 1.232 14 H CA 0.367 56.477 56.048 0.105 0.000 1.488 14 H CB -0.664 29.142 29.762 0.073 0.000 1.548 14 H HN 0.362 nan 8.280 nan 0.000 0.487 15 Y N 0.671 121.051 120.300 0.134 0.000 2.887 15 Y HA -0.501 4.049 4.550 -0.000 0.000 0.467 15 Y C 1.375 177.309 175.900 0.055 0.000 1.195 15 Y CA 1.499 59.645 58.100 0.076 0.000 2.530 15 Y CB -1.322 37.175 38.460 0.063 0.000 1.224 15 Y HN 0.386 nan 8.280 nan 0.000 0.629 16 L N 0.293 121.582 121.223 0.110 0.000 1.943 16 L HA -0.094 4.246 4.340 -0.000 0.000 0.215 16 L C 1.414 178.295 176.870 0.017 0.000 1.074 16 L CA 1.408 56.244 54.840 -0.006 0.000 0.759 16 L CB -0.671 41.444 42.059 0.094 0.000 0.888 16 L HN 0.427 nan 8.230 nan 0.000 0.433 17 V N 3.244 123.201 119.914 0.072 0.000 2.725 17 V HA -0.056 4.064 4.120 -0.000 0.000 0.283 17 V C -1.929 174.203 176.094 0.063 0.000 0.977 17 V CA -0.968 61.382 62.300 0.083 0.000 1.184 17 V CB -0.462 31.411 31.823 0.084 0.000 0.863 17 V HN 0.066 nan 8.190 nan 0.000 0.459 18 P HA 0.457 nan 4.420 nan 0.000 0.283 18 P C -1.255 176.073 177.300 0.047 0.000 1.271 18 P CA -0.936 62.167 63.100 0.005 0.000 0.841 18 P CB 0.803 32.474 31.700 -0.050 0.000 1.122 19 K N 0.893 121.306 120.400 0.021 0.000 2.276 19 K HA 0.260 4.580 4.320 -0.000 0.000 0.283 19 K C 0.462 177.095 176.600 0.054 0.000 1.044 19 K CA -0.019 56.316 56.287 0.081 0.000 0.944 19 K CB -0.089 32.429 32.500 0.030 0.000 1.012 19 K HN 0.468 nan 8.250 nan 0.000 0.472 20 H N 1.543 120.591 119.070 -0.037 0.000 2.500 20 H HA 0.389 4.945 4.556 -0.000 0.000 0.351 20 H C -0.464 174.847 175.328 -0.029 0.000 1.281 20 H CA -0.677 55.349 56.048 -0.037 0.000 1.368 20 H CB 1.376 31.123 29.762 -0.025 0.000 1.616 20 H HN 0.513 nan 8.280 nan 0.000 0.591 21 E N 0.706 120.975 120.200 0.116 0.000 2.335 21 E HA 0.186 4.536 4.350 -0.000 0.000 0.280 21 E C -1.307 175.333 176.600 0.068 0.000 0.918 21 E CA -0.600 55.840 56.400 0.066 0.000 0.765 21 E CB 2.971 32.691 29.700 0.033 0.000 1.218 21 E HN 0.218 nan 8.360 nan 0.000 0.425 22 V N 3.174 123.120 119.914 0.053 0.000 2.470 22 V HA 0.168 4.288 4.120 -0.000 0.000 0.276 22 V C 0.407 176.531 176.094 0.050 0.000 1.040 22 V CA -0.369 61.959 62.300 0.046 0.000 1.008 22 V CB 0.063 31.903 31.823 0.027 0.000 0.990 22 V HN 0.562 nan 8.190 nan 0.000 0.477 23 L N 4.415 125.675 121.223 0.062 0.000 2.367 23 L HA 0.266 4.606 4.340 -0.000 0.000 0.275 23 L C 0.615 177.518 176.870 0.056 0.000 1.129 23 L CA -0.008 54.874 54.840 0.070 0.000 0.839 23 L CB 0.440 42.554 42.059 0.092 0.000 1.133 23 L HN 0.607 nan 8.230 nan 0.000 0.453 24 N N 4.975 123.705 118.700 0.050 0.000 3.034 24 N HA 0.150 4.890 4.740 -0.000 0.000 0.265 24 N C 1.023 176.561 175.510 0.046 0.000 1.166 24 N CA -0.158 52.916 53.050 0.040 0.000 1.081 24 N CB 0.166 38.670 38.487 0.029 0.000 1.378 24 N HN 0.485 nan 8.380 nan 0.000 0.520 25 I N -0.496 120.113 120.570 0.064 0.000 3.879 25 I HA -0.503 3.667 4.170 -0.000 0.000 0.146 25 I C 1.472 177.626 176.117 0.062 0.000 0.555 25 I CA 1.655 63.002 61.300 0.078 0.000 1.142 25 I CB -1.348 36.673 38.000 0.035 0.000 0.989 25 I HN 0.369 nan 8.210 nan 0.000 0.238 26 D N 0.669 121.090 120.400 0.034 0.000 2.116 26 D HA -0.188 4.451 4.640 -0.000 0.000 0.193 26 D C 2.108 178.431 176.300 0.039 0.000 0.998 26 D CA 1.947 55.963 54.000 0.027 0.000 0.836 26 D CB -0.185 40.626 40.800 0.018 0.000 0.951 26 D HN 0.786 nan 8.370 nan 0.000 0.449 27 E N 0.178 120.405 120.200 0.044 0.000 2.371 27 E HA 0.138 4.488 4.350 -0.000 0.000 0.194 27 E C 1.696 178.321 176.600 0.043 0.000 1.012 27 E CA 0.575 57.001 56.400 0.044 0.000 0.860 27 E CB 0.071 29.801 29.700 0.051 0.000 0.811 27 E HN 0.188 nan 8.360 nan 0.000 0.502 28 A N 1.856 124.722 122.820 0.076 0.000 2.010 28 A HA -0.105 4.215 4.320 -0.000 0.000 0.204 28 A C 1.480 179.110 177.584 0.076 0.000 1.364 28 A CA 0.893 52.981 52.037 0.085 0.000 0.622 28 A CB -1.251 17.865 19.000 0.193 0.000 0.983 28 A HN 0.289 nan 8.150 nan 0.000 0.491 29 Y N 0.800 121.074 120.300 -0.043 0.000 2.736 29 Y HA -0.107 4.443 4.550 -0.000 0.000 0.298 29 Y C 2.146 178.016 175.900 -0.051 0.000 1.156 29 Y CA 1.289 59.361 58.100 -0.047 0.000 1.384 29 Y CB -0.393 38.050 38.460 -0.030 0.000 0.976 29 Y HN 0.403 nan 8.280 nan 0.000 0.556 30 K N -0.120 120.329 120.400 0.082 0.000 2.186 30 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 30 K C 1.954 178.540 176.600 -0.023 0.000 1.052 30 K CA 0.552 56.855 56.287 0.027 0.000 0.965 30 K CB -0.097 32.416 32.500 0.022 0.000 0.746 30 K HN 0.265 nan 8.250 nan 0.000 0.457 31 I N 1.719 122.248 120.570 -0.069 0.000 2.439 31 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 31 I C 1.854 177.868 176.117 -0.172 0.000 1.139 31 I CA 1.030 62.241 61.300 -0.148 0.000 1.438 31 I CB -0.319 37.519 38.000 -0.270 0.000 1.085 31 I HN 0.168 nan 8.210 nan 0.000 0.427 32 L N 0.308 121.433 121.223 -0.164 0.000 2.141 32 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 32 L C 2.412 179.231 176.870 -0.086 0.000 1.094 32 L CA 1.138 55.882 54.840 -0.161 0.000 0.763 32 L CB -0.490 41.438 42.059 -0.218 0.000 0.908 32 L HN 0.087 nan 8.230 nan 0.000 0.437 33 K N -0.121 120.255 120.400 -0.041 0.000 2.057 33 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 33 K C 1.757 178.337 176.600 -0.033 0.000 1.049 33 K CA 1.345 57.620 56.287 -0.019 0.000 0.931 33 K CB -0.094 32.407 32.500 0.002 0.000 0.714 33 K HN 0.249 nan 8.250 nan 0.000 0.440 34 E N 0.328 120.501 120.200 -0.045 0.000 2.437 34 E HA 0.056 4.406 4.350 -0.000 0.000 0.189 34 E C 0.709 177.275 176.600 -0.057 0.000 1.054 34 E CA -0.037 56.337 56.400 -0.042 0.000 0.874 34 E CB 0.379 30.058 29.700 -0.035 0.000 1.011 34 E HN 0.202 nan 8.360 nan 0.000 0.474 35 L N -0.766 120.412 121.223 -0.076 0.000 3.135 35 L HA 0.252 4.592 4.340 -0.000 0.000 0.279 35 L C 0.876 177.702 176.870 -0.074 0.000 1.200 35 L CA 0.109 54.899 54.840 -0.083 0.000 1.016 35 L CB 0.812 42.796 42.059 -0.124 0.000 1.391 35 L HN 0.215 nan 8.230 nan 0.000 0.588 36 G N 2.517 111.280 108.800 -0.061 0.000 2.450 36 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.302 36 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.302 36 G C 0.089 174.951 174.900 -0.062 0.000 0.957 36 G CA 1.072 46.142 45.100 -0.050 0.000 1.005 36 G HN 0.524 nan 8.290 nan 0.000 0.514 37 I N -4.013 116.504 120.570 -0.088 0.000 2.892 37 I HA 0.870 5.039 4.170 -0.000 0.000 0.306 37 I C 0.246 176.286 176.117 -0.128 0.000 1.078 37 I CA -1.974 59.261 61.300 -0.109 0.000 1.032 37 I CB 1.516 39.433 38.000 -0.139 0.000 1.229 37 I HN -0.100 nan 8.210 nan 0.000 0.435 38 R N 2.509 122.927 120.500 -0.136 0.000 2.583 38 R HA 0.426 4.765 4.340 -0.000 0.000 0.268 38 R C -1.841 174.302 176.300 -0.260 0.000 1.101 38 R CA -1.424 54.580 56.100 -0.160 0.000 1.180 38 R CB 0.229 30.458 30.300 -0.118 0.000 1.128 38 R HN 0.398 nan 8.270 nan 0.000 0.568 39 P HA -0.127 nan 4.420 nan 0.000 0.220 39 P C 0.472 177.391 177.300 -0.636 0.000 1.152 39 P CA 0.901 63.813 63.100 -0.312 0.000 0.812 39 P CB 0.068 31.702 31.700 -0.112 0.000 0.792 40 E N 1.675 121.453 120.200 -0.702 0.000 2.097 40 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 40 E C 0.655 176.621 176.600 -1.056 0.000 1.000 40 E CA 1.042 56.854 56.400 -0.980 0.000 0.804 40 E CB -0.848 28.592 29.700 -0.434 0.000 0.740 40 E HN 0.423 nan 8.360 nan 0.000 0.454 41 Q N 1.443 120.856 119.800 -0.645 0.000 2.503 41 Q HA 0.531 4.871 4.340 -0.000 0.000 0.227 41 Q C -0.415 175.305 176.000 -0.466 0.000 1.109 41 Q CA -0.652 54.832 55.803 -0.532 0.000 0.922 41 Q CB 0.293 28.908 28.738 -0.205 0.000 1.249 41 Q HN 0.341 nan 8.270 nan 0.000 0.530 42 L N -1.587 119.258 121.223 -0.631 0.000 2.921 42 L HA 0.470 4.810 4.340 -0.000 0.000 0.261 42 L C -2.589 174.160 176.870 -0.202 0.000 0.984 42 L CA -1.606 53.065 54.840 -0.282 0.000 0.951 42 L CB 0.472 42.415 42.059 -0.193 0.000 1.495 42 L HN 0.040 nan 8.230 nan 0.000 0.414 43 P HA -0.280 nan 4.420 nan 0.000 0.231 43 P C -0.703 176.863 177.300 0.443 0.000 1.032 43 P CA 3.009 66.234 63.100 0.209 0.000 1.048 43 P CB -0.083 31.698 31.700 0.135 0.000 0.731 44 W N -4.225 117.129 121.300 0.090 0.000 3.078 44 W HA -0.090 4.570 4.660 -0.000 0.000 0.465 44 W C -0.432 176.153 176.519 0.110 0.000 1.845 44 W CA -1.129 56.289 57.345 0.121 0.000 0.459 44 W CB -1.585 27.922 29.460 0.077 0.000 2.859 44 W HN -0.084 nan 8.180 nan 0.000 0.417 45 I N 3.757 124.530 120.570 0.338 0.000 2.566 45 I HA 0.482 4.652 4.170 -0.000 0.000 0.303 45 I C 0.825 177.085 176.117 0.239 0.000 0.983 45 I CA -0.456 60.989 61.300 0.241 0.000 1.235 45 I CB 0.727 38.835 38.000 0.181 0.000 1.386 45 I HN 0.189 nan 8.210 nan 0.000 0.494 46 R N 4.267 124.863 120.500 0.159 0.000 2.410 46 R HA 0.424 4.764 4.340 -0.000 0.000 0.288 46 R C 0.532 176.884 176.300 0.087 0.000 1.051 46 R CA 0.370 56.543 56.100 0.122 0.000 1.021 46 R CB 1.494 31.840 30.300 0.076 0.000 1.032 46 R HN 0.867 nan 8.270 nan 0.000 0.481 47 A N 2.189 125.055 122.820 0.077 0.000 1.898 47 A HA -0.102 4.217 4.320 -0.000 0.000 0.216 47 A C 1.373 178.973 177.584 0.027 0.000 1.181 47 A CA 1.525 53.589 52.037 0.044 0.000 0.620 47 A CB -0.133 18.892 19.000 0.042 0.000 0.819 47 A HN 0.706 nan 8.150 nan 0.000 0.442 48 S N 0.521 116.239 115.700 0.030 0.000 2.881 48 S HA 0.056 4.526 4.470 -0.000 0.000 0.228 48 S C -0.084 174.525 174.600 0.015 0.000 0.965 48 S CA 0.096 58.308 58.200 0.019 0.000 0.998 48 S CB -0.522 62.690 63.200 0.019 0.000 0.795 48 S HN 0.544 nan 8.310 nan 0.000 0.518 49 D N 2.317 122.725 120.400 0.014 0.000 2.249 49 D HA 0.228 4.868 4.640 -0.000 0.000 0.246 49 D C -1.447 174.841 176.300 -0.019 0.000 1.114 49 D CA -2.300 51.705 54.000 0.008 0.000 0.854 49 D CB 1.291 42.104 40.800 0.022 0.000 1.132 49 D HN -0.043 nan 8.370 nan 0.000 0.461 50 P HA -0.140 nan 4.420 nan 0.000 0.227 50 P C 0.778 178.042 177.300 -0.061 0.000 1.145 50 P CA 0.664 63.748 63.100 -0.026 0.000 0.769 50 P CB 0.399 32.094 31.700 -0.009 0.000 0.769 51 V N -1.478 118.372 119.914 -0.106 0.000 3.621 51 V HA 0.209 4.329 4.120 -0.000 0.000 0.263 51 V C 2.423 178.371 176.094 -0.243 0.000 1.272 51 V CA 1.125 63.295 62.300 -0.216 0.000 1.080 51 V CB -0.404 31.196 31.823 -0.371 0.000 0.816 51 V HN 0.069 nan 8.190 nan 0.000 0.451 52 A N 0.215 122.944 122.820 -0.151 0.000 1.901 52 A HA 0.036 4.356 4.320 -0.000 0.000 0.210 52 A C 2.238 179.788 177.584 -0.058 0.000 1.208 52 A CA 0.772 52.752 52.037 -0.095 0.000 0.644 52 A CB -0.371 18.604 19.000 -0.042 0.000 0.863 52 A HN 0.292 nan 8.150 nan 0.000 0.454 53 R N -0.100 120.375 120.500 -0.042 0.000 2.249 53 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 53 R C 2.245 178.525 176.300 -0.033 0.000 1.121 53 R CA 1.313 57.397 56.100 -0.027 0.000 0.997 53 R CB -0.151 30.139 30.300 -0.017 0.000 0.867 53 R HN 0.528 nan 8.270 nan 0.000 0.465 54 S N 0.159 115.828 115.700 -0.051 0.000 2.329 54 S HA -0.019 4.451 4.470 -0.000 0.000 0.215 54 S C 0.837 175.410 174.600 -0.045 0.000 1.031 54 S CA 0.642 58.812 58.200 -0.050 0.000 0.985 54 S CB 0.104 63.260 63.200 -0.073 0.000 0.917 54 S HN 0.296 nan 8.310 nan 0.000 0.441 55 I N 2.295 122.832 120.570 -0.055 0.000 2.355 55 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 55 I C -0.557 175.544 176.117 -0.027 0.000 0.999 55 I CA -0.523 60.755 61.300 -0.038 0.000 1.163 55 I CB 0.760 38.738 38.000 -0.037 0.000 1.316 55 I HN 0.174 nan 8.210 nan 0.000 0.454 56 N N 6.879 125.569 118.700 -0.017 0.000 1.981 56 N HA -0.106 4.633 4.740 -0.000 0.000 0.289 56 N C -0.583 174.921 175.510 -0.011 0.000 1.371 56 N CA 0.484 53.527 53.050 -0.012 0.000 0.932 56 N CB 0.128 38.611 38.487 -0.008 0.000 1.309 56 N HN 0.576 nan 8.380 nan 0.000 0.487 57 A N 3.362 126.174 122.820 -0.014 0.000 2.393 57 A HA 0.397 4.717 4.320 -0.000 0.000 0.306 57 A C -0.266 177.305 177.584 -0.023 0.000 1.050 57 A CA -0.825 51.203 52.037 -0.015 0.000 0.724 57 A CB 1.652 20.644 19.000 -0.013 0.000 1.248 57 A HN 0.391 nan 8.150 nan 0.000 0.424 58 K N 2.215 122.595 120.400 -0.034 0.000 2.201 58 K HA 0.350 4.669 4.320 -0.000 0.000 0.278 58 K C -2.439 174.106 176.600 -0.091 0.000 1.027 58 K CA -1.710 54.549 56.287 -0.047 0.000 0.909 58 K CB 1.257 33.734 32.500 -0.038 0.000 1.062 58 K HN 0.276 nan 8.250 nan 0.000 0.465 59 P HA -0.054 nan 4.420 nan 0.000 0.229 59 P C 0.197 177.387 177.300 -0.183 0.000 1.597 59 P CA 0.582 63.618 63.100 -0.108 0.000 1.030 59 P CB -0.089 31.598 31.700 -0.022 0.000 1.897 60 G N -0.481 108.132 108.800 -0.311 0.000 4.081 60 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.192 60 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.192 60 G C -0.472 174.299 174.900 -0.216 0.000 0.917 60 G CA -0.365 44.572 45.100 -0.273 0.000 0.915 60 G HN 0.197 nan 8.290 nan 0.000 0.330 61 D N 2.189 122.516 120.400 -0.121 0.000 2.348 61 D HA 0.420 5.059 4.640 -0.000 0.000 0.253 61 D C 0.582 176.826 176.300 -0.093 0.000 1.161 61 D CA 0.220 54.191 54.000 -0.047 0.000 0.876 61 D CB 1.718 42.511 40.800 -0.011 0.000 1.160 61 D HN 0.619 nan 8.370 nan 0.000 0.459 62 I N -0.716 119.823 120.570 -0.052 0.000 2.460 62 I HA 0.465 4.635 4.170 -0.000 0.000 0.298 62 I C -0.296 175.850 176.117 0.049 0.000 0.989 62 I CA -0.908 60.367 61.300 -0.041 0.000 1.173 62 I CB 1.182 39.155 38.000 -0.045 0.000 1.338 62 I HN 0.005 nan 8.210 nan 0.000 0.456 63 I N 4.803 125.423 120.570 0.083 0.000 2.886 63 I HA 0.404 4.574 4.170 -0.000 0.000 0.299 63 I C 0.405 176.617 176.117 0.158 0.000 1.044 63 I CA -0.126 61.240 61.300 0.110 0.000 1.310 63 I CB 0.554 38.629 38.000 0.125 0.000 1.441 63 I HN 0.605 nan 8.210 nan 0.000 0.578 64 R N 5.209 125.753 120.500 0.073 0.000 2.467 64 R HA 0.488 4.828 4.340 -0.000 0.000 0.299 64 R C -1.634 174.539 176.300 -0.212 0.000 1.120 64 R CA -0.519 55.528 56.100 -0.088 0.000 0.940 64 R CB 0.541 30.902 30.300 0.102 0.000 1.161 64 R HN 0.561 nan 8.270 nan 0.000 0.506 65 I N 4.629 124.974 120.570 -0.375 0.000 2.577 65 I HA 0.424 4.594 4.170 -0.000 0.000 0.300 65 I C 0.331 176.257 176.117 -0.317 0.000 0.990 65 I CA -0.705 60.377 61.300 -0.363 0.000 1.283 65 I CB 1.420 39.135 38.000 -0.475 0.000 1.411 65 I HN 0.437 nan 8.210 nan 0.000 0.515 66 I N 4.588 125.027 120.570 -0.219 0.000 2.641 66 I HA 0.278 4.448 4.170 -0.000 0.000 0.275 66 I C -0.261 175.789 176.117 -0.112 0.000 1.129 66 I CA -0.580 60.632 61.300 -0.146 0.000 1.094 66 I CB 0.483 38.428 38.000 -0.093 0.000 1.232 66 I HN 0.614 nan 8.210 nan 0.000 0.503 67 R N 4.017 124.448 120.500 -0.115 0.000 2.441 67 R HA 0.496 4.836 4.340 -0.000 0.000 0.284 67 R C -0.576 175.696 176.300 -0.047 0.000 1.070 67 R CA -0.817 55.234 56.100 -0.082 0.000 1.047 67 R CB 0.998 31.246 30.300 -0.087 0.000 1.016 67 R HN 0.284 nan 8.270 nan 0.000 0.477 68 K N 1.466 121.842 120.400 -0.040 0.000 2.485 68 K HA 0.009 4.329 4.320 -0.000 0.000 0.277 68 K C -0.130 176.464 176.600 -0.011 0.000 0.990 68 K CA 0.132 56.404 56.287 -0.024 0.000 0.994 68 K CB 0.721 33.201 32.500 -0.033 0.000 0.906 68 K HN 0.531 nan 8.250 nan 0.000 0.488 69 S N 1.300 117.008 115.700 0.013 0.000 2.472 69 S HA 0.105 4.574 4.470 -0.000 0.000 0.303 69 S C 0.390 175.005 174.600 0.025 0.000 1.099 69 S CA -0.753 57.468 58.200 0.034 0.000 1.077 69 S CB 1.276 64.539 63.200 0.104 0.000 1.031 69 S HN 0.559 nan 8.310 nan 0.000 0.487 70 Q N 3.287 123.098 119.800 0.018 0.000 2.472 70 Q HA 0.265 4.605 4.340 -0.000 0.000 0.208 70 Q C 0.731 176.749 176.000 0.030 0.000 0.958 70 Q CA 0.735 56.546 55.803 0.013 0.000 0.932 70 Q CB 0.068 28.808 28.738 0.003 0.000 1.007 70 Q HN 0.653 nan 8.270 nan 0.000 0.508 71 L N -2.820 118.439 121.223 0.060 0.000 3.128 71 L HA 0.201 4.540 4.340 -0.000 0.000 0.277 71 L C 0.434 177.418 176.870 0.191 0.000 1.171 71 L CA 0.125 55.020 54.840 0.092 0.000 1.008 71 L CB 0.749 42.851 42.059 0.071 0.000 1.442 71 L HN 0.103 nan 8.230 nan 0.000 0.584 72 Y N -0.584 119.706 120.300 -0.016 0.000 2.825 72 Y HA 0.316 4.867 4.550 0.000 0.000 0.259 72 Y C 1.507 177.396 175.900 -0.018 0.000 1.113 72 Y CA 0.285 58.376 58.100 -0.015 0.000 1.241 72 Y CB 1.232 39.682 38.460 -0.016 0.000 1.331 72 Y HN 0.060 nan 8.280 nan 0.000 0.570 73 G N 1.130 109.938 108.800 0.013 0.000 2.284 73 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.268 73 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.268 73 G C 0.133 175.028 174.900 -0.008 0.000 0.980 73 G CA 1.050 46.131 45.100 -0.032 0.000 0.631 73 G HN 0.435 nan 8.290 nan 0.000 0.548 74 E N -2.078 118.153 120.200 0.052 0.000 3.419 74 E HA 0.327 4.676 4.350 -0.000 0.000 0.330 74 E C -0.945 175.746 176.600 0.152 0.000 1.127 74 E CA -0.205 56.228 56.400 0.056 0.000 0.899 74 E CB 1.261 30.967 29.700 0.010 0.000 1.169 74 E HN 0.656 nan 8.360 nan 0.000 0.498 75 V N 2.079 122.040 119.914 0.079 0.000 2.487 75 V HA 0.553 4.673 4.120 -0.000 0.000 0.298 75 V C 0.209 176.279 176.094 -0.039 0.000 1.028 75 V CA -1.023 61.309 62.300 0.054 0.000 0.860 75 V CB 1.372 33.188 31.823 -0.012 0.000 0.991 75 V HN 0.447 nan 8.190 nan 0.000 0.427 76 V N 2.563 122.449 119.914 -0.046 0.000 2.732 76 V HA 0.765 4.885 4.120 -0.000 0.000 0.297 76 V C 0.444 176.373 176.094 -0.276 0.000 1.060 76 V CA 0.156 62.350 62.300 -0.176 0.000 1.038 76 V CB 1.181 32.942 31.823 -0.104 0.000 1.003 76 V HN 1.015 nan 8.190 nan 0.000 0.481 77 S N 1.700 117.046 115.700 -0.591 0.000 2.643 77 S HA 0.830 5.300 4.470 -0.000 0.000 0.270 77 S C -1.796 172.233 174.600 -0.953 0.000 1.166 77 S CA -0.471 57.409 58.200 -0.533 0.000 0.815 77 S CB 1.554 64.623 63.200 -0.218 0.000 1.139 77 S HN 0.580 nan 8.310 nan 0.000 0.472 78 Y N 0.203 120.478 120.300 -0.042 0.000 2.889 78 Y HA 0.748 5.298 4.550 -0.000 0.000 0.317 78 Y C 0.955 176.848 175.900 -0.012 0.000 1.414 78 Y CA -0.936 57.143 58.100 -0.034 0.000 1.091 78 Y CB 0.931 39.364 38.460 -0.045 0.000 1.358 78 Y HN 0.555 nan 8.280 nan 0.000 0.487 79 R N -1.321 119.284 120.500 0.176 0.000 2.982 79 R HA 0.266 4.606 4.340 -0.000 0.000 0.096 79 R C -0.732 175.634 176.300 0.110 0.000 0.536 79 R CA -0.194 55.984 56.100 0.130 0.000 0.329 79 R CB 0.025 30.414 30.300 0.148 0.000 0.440 79 R HN 0.826 nan 8.270 nan 0.000 0.319 80 Y N -0.491 119.781 120.300 -0.047 0.000 2.560 80 Y HA 0.171 4.721 4.550 -0.000 0.000 0.308 80 Y C -1.088 174.806 175.900 -0.009 0.000 0.945 80 Y CA 0.611 58.639 58.100 -0.120 0.000 0.911 80 Y CB 0.830 39.063 38.460 -0.378 0.000 1.405 80 Y HN 0.172 nan 8.280 nan 0.000 0.569 81 V N 2.450 122.409 119.914 0.075 0.000 3.501 81 V HA -0.183 3.937 4.120 -0.000 0.000 0.501 81 V C -0.674 175.506 176.094 0.143 0.000 0.682 81 V CA 0.326 62.653 62.300 0.044 0.000 2.051 81 V CB -1.205 30.558 31.823 -0.100 0.000 2.483 81 V HN 0.346 nan 8.190 nan 0.000 0.508 82 I N 0.000 120.706 120.570 0.227 0.000 0.000 82 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 82 I CA 0.000 61.454 61.300 0.256 0.000 0.000 82 I CB 0.000 38.254 38.000 0.424 0.000 0.000 82 I HN 0.000 nan 8.210 nan 0.000 0.000