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 3b3i_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK 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 0.000 176.289 176.300 -0.019 0.000 1.140 0 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 0 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 1 I N 1.031 121.576 120.570 -0.041 0.000 2.488 1 I HA 0.738 4.752 4.170 -0.259 0.000 0.299 1 I C -0.837 175.311 176.117 0.052 0.000 0.984 1 I CA -0.222 61.064 61.300 -0.022 0.000 1.250 1 I CB 1.774 39.725 38.000 -0.081 0.000 1.389 1 I HN 0.740 nan 8.210 nan 0.000 0.488 2 Q N 4.946 124.800 119.800 0.089 0.000 2.304 2 Q HA 0.557 4.742 4.340 -0.259 0.000 0.270 2 Q C -1.330 174.781 176.000 0.185 0.000 1.035 2 Q CA -0.792 55.115 55.803 0.173 0.000 0.781 2 Q CB 2.708 31.530 28.738 0.140 0.000 1.261 2 Q HN 0.641 nan 8.270 nan 0.000 0.444 3 R N 1.109 121.770 120.500 0.269 0.000 2.513 3 R HA 0.390 4.575 4.340 -0.259 0.000 0.301 3 R C -0.617 175.808 176.300 0.207 0.000 0.968 3 R CA -0.574 55.651 56.100 0.210 0.000 0.872 3 R CB 2.299 32.711 30.300 0.186 0.000 1.177 3 R HN 0.407 nan 8.270 nan 0.000 0.444 4 T N 4.280 118.916 114.554 0.136 0.000 2.907 4 T HA 0.243 4.437 4.350 -0.259 0.000 0.298 4 T C -2.161 172.551 174.700 0.020 0.000 1.017 4 T CA -1.597 60.544 62.100 0.068 0.000 1.118 4 T CB 0.702 69.617 68.868 0.078 0.000 0.948 4 T HN 0.308 nan 8.240 nan 0.000 0.531 5 P HA 0.188 nan 4.420 nan 0.000 0.271 5 P C -0.594 176.706 177.300 0.000 0.000 1.216 5 P CA -0.225 62.846 63.100 -0.047 0.000 0.771 5 P CB 0.517 32.028 31.700 -0.315 0.000 0.864 6 K N 2.931 123.362 120.400 0.051 0.000 2.237 6 K HA 0.437 4.602 4.320 -0.259 0.000 0.270 6 K C 0.085 176.702 176.600 0.027 0.000 1.015 6 K CA -0.286 56.027 56.287 0.043 0.000 0.949 6 K CB 0.368 32.904 32.500 0.060 0.000 0.976 6 K HN 0.461 nan 8.250 nan 0.000 0.472 7 I N 2.344 122.943 120.570 0.048 0.000 2.534 7 I HA 0.184 4.199 4.170 -0.259 0.000 0.288 7 I C -0.784 175.416 176.117 0.139 0.000 1.077 7 I CA -0.656 60.685 61.300 0.069 0.000 1.051 7 I CB 2.074 40.094 38.000 0.032 0.000 1.234 7 I HN 0.416 nan 8.210 nan 0.000 0.425 8 Q N 5.245 125.188 119.800 0.237 0.000 2.337 8 Q HA 0.663 4.847 4.340 -0.259 0.000 0.270 8 Q C -1.405 174.866 176.000 0.452 0.000 1.043 8 Q CA -0.890 55.109 55.803 0.327 0.000 0.794 8 Q CB 3.606 32.541 28.738 0.328 0.000 1.281 8 Q HN 0.397 nan 8.270 nan 0.000 0.446 9 V N 3.416 123.578 119.914 0.412 0.000 2.448 9 V HA 0.655 4.620 4.120 -0.259 0.000 0.295 9 V C -0.996 175.425 176.094 0.545 0.000 1.025 9 V CA -0.708 61.797 62.300 0.341 0.000 0.859 9 V CB 0.413 32.386 31.823 0.250 0.000 0.988 9 V HN 0.773 nan 8.190 nan 0.000 0.431 10 Y N 1.463 121.886 120.300 0.204 0.000 2.741 10 Y HA 0.747 5.129 4.550 -0.280 0.000 0.339 10 Y C -0.384 175.556 175.900 0.066 0.000 1.226 10 Y CA -1.263 57.011 58.100 0.290 0.000 1.072 10 Y CB 0.843 39.431 38.460 0.213 0.000 1.331 10 Y HN 0.569 nan 8.280 nan 0.000 0.453 11 S N 0.867 116.749 115.700 0.304 0.000 2.617 11 S HA 0.460 4.775 4.470 -0.259 0.000 0.283 11 S C 0.763 175.478 174.600 0.191 0.000 1.189 11 S CA -0.539 57.747 58.200 0.144 0.000 1.036 11 S CB 2.223 65.631 63.200 0.347 0.000 1.014 11 S HN 1.016 nan 8.310 nan 0.000 0.522 12 R N 0.564 121.108 120.500 0.073 0.000 2.081 12 R HA -0.048 4.136 4.340 -0.259 0.000 0.235 12 R C -0.131 176.046 176.300 -0.205 0.000 1.131 12 R CA 1.310 57.342 56.100 -0.114 0.000 0.960 12 R CB -0.247 29.880 30.300 -0.288 0.000 0.856 12 R HN 0.845 nan 8.270 nan 0.000 0.436 13 H N -0.700 118.480 119.070 0.184 0.000 2.616 13 H HA 0.361 4.760 4.556 -0.263 0.000 0.353 13 H C -2.356 173.075 175.328 0.171 0.000 1.170 13 H CA -2.505 53.631 56.048 0.147 0.000 1.212 13 H CB 1.372 31.206 29.762 0.121 0.000 1.653 13 H HN 0.046 nan 8.280 nan 0.000 0.537 14 P HA -0.006 nan 4.420 nan 0.000 0.263 14 P C -0.860 176.573 177.300 0.221 0.000 1.175 14 P CA 0.130 63.358 63.100 0.213 0.000 0.761 14 P CB 0.338 32.126 31.700 0.146 0.000 0.794 15 A N 3.147 126.124 122.820 0.262 0.000 2.454 15 A HA 0.196 4.361 4.320 -0.259 0.000 0.260 15 A C 0.278 177.953 177.584 0.152 0.000 1.106 15 A CA 0.084 52.284 52.037 0.272 0.000 0.780 15 A CB -0.332 18.956 19.000 0.480 0.000 1.044 15 A HN 0.583 nan 8.150 nan 0.000 0.498 16 E N 3.344 123.596 120.200 0.087 0.000 2.244 16 E HA 0.164 4.359 4.350 -0.259 0.000 0.260 16 E C -0.925 175.684 176.600 0.016 0.000 0.884 16 E CA -0.852 55.576 56.400 0.046 0.000 0.777 16 E CB 0.643 30.358 29.700 0.025 0.000 1.197 16 E HN 0.736 nan 8.360 nan 0.000 0.416 17 N N 2.338 121.057 118.700 0.032 0.000 2.294 17 N HA -0.001 4.584 4.740 -0.259 0.000 0.263 17 N C 0.957 176.461 175.510 -0.010 0.000 1.281 17 N CA 1.749 54.812 53.050 0.021 0.000 0.846 17 N CB 0.894 39.403 38.487 0.037 0.000 1.061 17 N HN 0.919 nan 8.380 nan 0.000 0.478 18 G N 1.440 110.220 108.800 -0.033 0.000 2.225 18 G HA2 -0.289 3.516 3.960 -0.259 0.000 0.254 18 G HA3 -0.289 3.516 3.960 -0.259 0.000 0.254 18 G C 0.083 174.942 174.900 -0.068 0.000 0.988 18 G CA 0.074 45.148 45.100 -0.043 0.000 0.625 18 G HN 0.540 nan 8.290 nan 0.000 0.527 19 K N 1.125 121.474 120.400 -0.085 0.000 2.183 19 K HA 0.515 4.680 4.320 -0.259 0.000 0.274 19 K C 0.308 176.814 176.600 -0.157 0.000 1.009 19 K CA -0.169 56.061 56.287 -0.095 0.000 0.888 19 K CB 1.612 34.072 32.500 -0.066 0.000 1.078 19 K HN 0.138 nan 8.250 nan 0.000 0.459 20 S N 2.448 118.062 115.700 -0.143 0.000 2.549 20 S HA 0.035 4.350 4.470 -0.259 0.000 0.286 20 S C -0.110 174.400 174.600 -0.152 0.000 1.314 20 S CA 0.023 58.112 58.200 -0.184 0.000 1.062 20 S CB 0.109 63.227 63.200 -0.137 0.000 0.865 20 S HN 0.638 nan 8.310 nan 0.000 0.498 21 N N 1.646 120.218 118.700 -0.214 0.000 3.316 21 N HA 0.500 5.085 4.740 -0.259 0.000 0.300 21 N C -2.067 173.450 175.510 0.012 0.000 1.567 21 N CA -0.579 52.486 53.050 0.025 0.000 0.821 21 N CB 0.805 39.259 38.487 -0.055 0.000 1.748 21 N HN 0.500 nan 8.380 nan 0.000 0.603 22 F N 0.977 121.084 119.950 0.262 0.000 2.518 22 F HA 0.475 4.843 4.527 -0.265 0.000 0.323 22 F C -0.078 175.667 175.800 -0.093 0.000 1.129 22 F CA -0.749 57.334 58.000 0.139 0.000 0.920 22 F CB 1.554 40.566 39.000 0.020 0.000 1.160 22 F HN 0.208 nan 8.300 nan 0.000 0.440 23 L N 5.205 126.189 121.223 -0.398 0.000 2.265 23 L HA 0.502 4.687 4.340 -0.259 0.000 0.288 23 L C -0.851 175.743 176.870 -0.460 0.000 1.058 23 L CA -0.130 54.124 54.840 -0.976 0.000 0.809 23 L CB 0.195 41.227 42.059 -1.712 0.000 1.179 23 L HN 0.446 nan 8.230 nan 0.000 0.429 24 N N 3.754 122.130 118.700 -0.539 0.000 2.362 24 N HA 0.392 4.977 4.740 -0.259 0.000 0.298 24 N C -1.407 173.865 175.510 -0.396 0.000 1.048 24 N CA -0.326 52.440 53.050 -0.473 0.000 0.858 24 N CB 1.856 39.783 38.487 -0.933 0.000 1.218 24 N HN 0.627 nan 8.380 nan 0.000 0.488 25 c N 3.682 122.242 118.600 -0.067 0.000 2.316 25 c HA 0.435 4.850 4.570 -0.259 0.000 0.324 25 c C -0.970 173.300 174.090 0.300 0.000 1.226 25 c CA -0.752 55.629 56.329 0.088 0.000 1.450 25 c CB -1.262 41.275 42.510 0.046 0.000 2.123 25 c HN 0.668 nan 8.230 nan 0.000 0.454 26 Y N 6.818 127.274 120.300 0.261 0.000 2.353 26 Y HA 0.576 4.969 4.550 -0.263 0.000 0.340 26 Y C -0.101 175.961 175.900 0.269 0.000 0.972 26 Y CA -0.631 57.662 58.100 0.322 0.000 1.157 26 Y CB 1.188 39.892 38.460 0.407 0.000 1.157 26 Y HN 0.663 nan 8.280 nan 0.000 0.495 27 V N 3.693 123.590 119.914 -0.028 0.000 2.435 27 V HA 0.930 4.894 4.120 -0.259 0.000 0.290 27 V C -0.460 175.622 176.094 -0.019 0.000 1.030 27 V CA -0.282 61.981 62.300 -0.061 0.000 0.881 27 V CB 0.800 32.558 31.823 -0.107 0.000 0.983 27 V HN 0.837 nan 8.190 nan 0.000 0.445 28 S N 1.766 117.502 115.700 0.060 0.000 2.625 28 S HA 0.842 5.156 4.470 -0.259 0.000 0.271 28 S C 0.570 175.315 174.600 0.242 0.000 1.161 28 S CA 0.024 58.295 58.200 0.119 0.000 0.820 28 S CB 1.249 64.323 63.200 -0.210 0.000 1.137 28 S HN 2.625 nan 8.310 nan 0.000 0.470 29 G N 0.309 109.194 108.800 0.142 0.000 2.143 29 G HA2 -0.181 3.624 3.960 -0.259 0.000 0.248 29 G HA3 -0.181 3.624 3.960 -0.259 0.000 0.248 29 G C -0.237 174.759 174.900 0.160 0.000 0.991 29 G CA 0.591 45.761 45.100 0.116 0.000 0.689 29 G HN 1.712 nan 8.290 nan 0.000 0.522 30 F N -0.640 119.358 119.950 0.080 0.000 2.483 30 F HA 0.919 5.290 4.527 -0.259 0.000 0.329 30 F C 0.020 175.984 175.800 0.273 0.000 1.064 30 F CA -1.960 56.066 58.000 0.043 0.000 0.986 30 F CB 1.488 40.344 39.000 -0.241 0.000 1.218 30 F HN 0.165 nan 8.300 nan 0.000 0.484 31 H N 1.438 120.748 119.070 0.401 0.000 3.129 31 H HA 0.305 4.706 4.556 -0.259 0.000 0.342 31 H C -2.987 172.623 175.328 0.469 0.000 1.092 31 H CA -1.434 54.870 56.048 0.427 0.000 1.310 31 H CB 3.062 32.954 29.762 0.216 0.000 1.932 31 H HN 0.466 nan 8.280 nan 0.000 0.507 32 P HA -0.002 nan 4.420 nan 0.000 0.275 32 P C 0.702 178.161 177.300 0.265 0.000 1.270 32 P CA -0.006 63.284 63.100 0.316 0.000 0.791 32 P CB 0.864 32.669 31.700 0.176 0.000 1.089 33 S N -2.350 113.243 115.700 -0.178 0.000 2.496 33 S HA -0.024 4.290 4.470 -0.259 0.000 0.224 33 S C 0.488 175.103 174.600 0.025 0.000 0.996 33 S CA 0.181 58.140 58.200 -0.402 0.000 0.927 33 S CB -0.847 61.583 63.200 -1.283 0.000 0.774 33 S HN 0.317 nan 8.310 nan 0.000 0.524 34 D N 1.843 122.247 120.400 0.007 0.000 2.412 34 D HA 0.389 4.874 4.640 -0.259 0.000 0.257 34 D C -0.469 175.868 176.300 0.061 0.000 1.217 34 D CA 0.633 54.633 54.000 -0.001 0.000 0.897 34 D CB 0.508 41.279 40.800 -0.048 0.000 1.132 34 D HN 0.431 nan 8.370 nan 0.000 0.493 35 I N 1.371 121.947 120.570 0.010 0.000 2.841 35 I HA 0.195 4.209 4.170 -0.259 0.000 0.298 35 I C -1.354 174.700 176.117 -0.105 0.000 1.304 35 I CA -0.748 60.517 61.300 -0.058 0.000 1.019 35 I CB 2.065 39.895 38.000 -0.283 0.000 1.282 35 I HN -0.007 nan 8.210 nan 0.000 0.432 36 E N 4.948 125.061 120.200 -0.144 0.000 2.199 36 E HA 0.633 4.828 4.350 -0.259 0.000 0.265 36 E C -1.500 174.933 176.600 -0.278 0.000 0.882 36 E CA -0.421 55.879 56.400 -0.167 0.000 0.759 36 E CB 2.482 32.117 29.700 -0.108 0.000 1.148 36 E HN 0.254 nan 8.360 nan 0.000 0.412 37 V N 3.339 122.996 119.914 -0.428 0.000 2.525 37 V HA 0.403 4.368 4.120 -0.259 0.000 0.299 37 V C -0.961 174.870 176.094 -0.439 0.000 1.034 37 V CA -0.921 61.015 62.300 -0.607 0.000 0.863 37 V CB 1.930 32.977 31.823 -1.295 0.000 0.999 37 V HN 0.607 nan 8.190 nan 0.000 0.423 38 D N 4.191 124.438 120.400 -0.254 0.000 2.350 38 D HA 0.597 5.082 4.640 -0.259 0.000 0.245 38 D C -0.560 175.677 176.300 -0.105 0.000 1.036 38 D CA -0.284 53.634 54.000 -0.137 0.000 0.848 38 D CB 2.812 43.562 40.800 -0.083 0.000 1.307 38 D HN 0.309 nan 8.370 nan 0.000 0.469 39 L N 1.891 123.080 121.223 -0.057 0.000 2.307 39 L HA 0.489 4.673 4.340 -0.259 0.000 0.282 39 L C -0.238 176.635 176.870 0.005 0.000 1.051 39 L CA -0.704 54.118 54.840 -0.030 0.000 0.804 39 L CB 1.001 43.038 42.059 -0.037 0.000 1.197 39 L HN 0.118 nan 8.230 nan 0.000 0.431 40 L N 3.589 124.832 121.223 0.032 0.000 2.365 40 L HA 0.541 4.726 4.340 -0.259 0.000 0.273 40 L C -0.377 176.516 176.870 0.039 0.000 1.000 40 L CA -0.643 54.213 54.840 0.027 0.000 0.819 40 L CB 2.139 44.203 42.059 0.008 0.000 1.284 40 L HN 0.516 nan 8.230 nan 0.000 0.418 41 K N 3.418 123.800 120.400 -0.030 0.000 2.394 41 K HA 0.282 4.447 4.320 -0.259 0.000 0.260 41 K C -0.328 176.162 176.600 -0.183 0.000 0.967 41 K CA -0.466 55.687 56.287 -0.223 0.000 0.855 41 K CB 0.665 33.093 32.500 -0.120 0.000 1.101 41 K HN 0.651 nan 8.250 nan 0.000 0.433 42 N N 3.323 121.890 118.700 -0.223 0.000 2.716 42 N HA -0.233 4.351 4.740 -0.259 0.000 0.250 42 N C 0.559 176.030 175.510 -0.064 0.000 1.033 42 N CA 1.497 54.474 53.050 -0.121 0.000 0.727 42 N CB -1.154 37.269 38.487 -0.107 0.000 0.950 42 N HN 1.115 nan 8.380 nan 0.000 0.541 43 G N -1.552 107.218 108.800 -0.050 0.000 2.241 43 G HA2 -0.301 3.504 3.960 -0.259 0.000 0.244 43 G HA3 -0.301 3.504 3.960 -0.259 0.000 0.244 43 G C -0.196 174.690 174.900 -0.023 0.000 0.998 43 G CA 0.480 45.564 45.100 -0.027 0.000 0.621 43 G HN 0.420 nan 8.290 nan 0.000 0.519 44 E N 0.602 120.785 120.200 -0.028 0.000 2.231 44 E HA 0.419 4.614 4.350 -0.259 0.000 0.277 44 E C 0.416 177.010 176.600 -0.011 0.000 0.999 44 E CA -0.868 55.521 56.400 -0.018 0.000 0.827 44 E CB 1.223 30.912 29.700 -0.017 0.000 1.101 44 E HN 0.397 nan 8.360 nan 0.000 0.393 45 R N 2.693 123.189 120.500 -0.008 0.000 2.449 45 R HA 0.135 4.319 4.340 -0.259 0.000 0.296 45 R C 0.016 176.320 176.300 0.006 0.000 1.047 45 R CA -0.139 55.959 56.100 -0.004 0.000 1.018 45 R CB 0.088 30.383 30.300 -0.008 0.000 0.962 45 R HN 0.469 nan 8.270 nan 0.000 0.428 46 I N 4.363 124.942 120.570 0.016 0.000 2.496 46 I HA 0.019 4.034 4.170 -0.259 0.000 0.285 46 I C 0.582 176.708 176.117 0.015 0.000 1.080 46 I CA 0.295 61.611 61.300 0.026 0.000 1.404 46 I CB 0.968 38.994 38.000 0.043 0.000 1.403 46 I HN 0.485 nan 8.210 nan 0.000 0.539 47 E N 5.437 125.645 120.200 0.014 0.000 2.319 47 E HA 0.249 4.444 4.350 -0.259 0.000 0.268 47 E C -0.158 176.444 176.600 0.003 0.000 1.050 47 E CA -0.675 55.731 56.400 0.009 0.000 0.878 47 E CB 0.712 30.416 29.700 0.008 0.000 1.066 47 E HN 0.326 nan 8.360 nan 0.000 0.406 48 K N -0.728 119.673 120.400 0.000 0.000 3.281 48 K HA -0.143 4.022 4.320 -0.259 0.000 0.295 48 K C -0.775 175.800 176.600 -0.042 0.000 1.233 48 K CA 0.252 56.529 56.287 -0.016 0.000 0.866 48 K CB -1.990 30.502 32.500 -0.014 0.000 1.265 48 K HN 0.273 nan 8.250 nan 0.000 0.482 49 V N 1.565 121.463 119.914 -0.027 0.000 2.540 49 V HA -0.043 3.922 4.120 -0.259 0.000 0.297 49 V C 1.122 177.139 176.094 -0.128 0.000 1.024 49 V CA 0.489 62.754 62.300 -0.058 0.000 1.105 49 V CB 0.706 32.549 31.823 0.034 0.000 0.938 49 V HN 0.171 nan 8.190 nan 0.000 0.482 50 E N 3.451 123.403 120.200 -0.413 0.000 2.250 50 E HA 0.650 4.845 4.350 -0.259 0.000 0.265 50 E C -0.919 175.268 176.600 -0.688 0.000 1.033 50 E CA -0.650 55.376 56.400 -0.624 0.000 0.888 50 E CB 1.650 30.847 29.700 -0.837 0.000 1.151 50 E HN 0.979 nan 8.360 nan 0.000 0.412 51 H N -2.500 116.289 119.070 -0.468 0.000 3.016 51 H HA 0.383 4.783 4.556 -0.260 0.000 0.362 51 H C -0.836 174.431 175.328 -0.103 0.000 1.233 51 H CA -1.068 54.731 56.048 -0.415 0.000 1.124 51 H CB 0.708 29.839 29.762 -1.050 0.000 1.850 51 H HN 0.412 nan 8.280 nan 0.000 0.549 52 S N 0.724 116.510 115.700 0.143 0.000 2.608 52 S HA 0.155 4.469 4.470 -0.259 0.000 0.261 52 S C -0.271 174.418 174.600 0.149 0.000 1.314 52 S CA -0.726 57.561 58.200 0.145 0.000 0.992 52 S CB 0.501 63.815 63.200 0.189 0.000 0.935 52 S HN 0.672 nan 8.310 nan 0.000 0.564 53 D N 0.797 121.252 120.400 0.092 0.000 2.304 53 D HA 0.224 4.709 4.640 -0.259 0.000 0.250 53 D C 0.057 176.384 176.300 0.044 0.000 1.107 53 D CA -0.392 53.652 54.000 0.074 0.000 0.885 53 D CB 0.826 41.650 40.800 0.039 0.000 1.192 53 D HN 0.490 nan 8.370 nan 0.000 0.436 54 L N 2.190 123.437 121.223 0.039 0.000 2.601 54 L HA 0.006 4.191 4.340 -0.259 0.000 0.277 54 L C 0.196 177.055 176.870 -0.019 0.000 1.219 54 L CA 1.115 55.961 54.840 0.011 0.000 0.915 54 L CB 0.057 42.112 42.059 -0.006 0.000 1.160 54 L HN 0.257 nan 8.230 nan 0.000 0.494 55 S N 3.768 119.356 115.700 -0.186 0.000 2.720 55 S HA 0.884 5.199 4.470 -0.259 0.000 0.287 55 S C -1.127 173.218 174.600 -0.425 0.000 1.168 55 S CA -0.492 57.480 58.200 -0.381 0.000 0.832 55 S CB 0.948 63.809 63.200 -0.565 0.000 1.166 55 S HN 0.528 nan 8.310 nan 0.000 0.493 56 F N -0.534 119.217 119.950 -0.331 0.000 2.645 56 F HA 0.838 5.209 4.527 -0.260 0.000 0.310 56 F C -0.216 175.624 175.800 0.067 0.000 1.102 56 F CA -0.911 56.961 58.000 -0.212 0.000 0.952 56 F CB 0.853 39.634 39.000 -0.365 0.000 1.326 56 F HN 0.395 nan 8.300 nan 0.000 0.456 57 S N 0.443 116.335 115.700 0.319 0.000 2.713 57 S HA 0.313 4.628 4.470 -0.259 0.000 0.277 57 S C 0.850 175.457 174.600 0.011 0.000 1.168 57 S CA -0.885 57.415 58.200 0.168 0.000 0.994 57 S CB 1.206 64.482 63.200 0.126 0.000 1.054 57 S HN 0.715 nan 8.310 nan 0.000 0.555 58 K N 0.987 121.332 120.400 -0.093 0.000 2.211 58 K HA -0.129 4.036 4.320 -0.259 0.000 0.204 58 K C 0.870 177.244 176.600 -0.377 0.000 1.047 58 K CA 1.492 57.638 56.287 -0.236 0.000 0.935 58 K CB -0.187 32.219 32.500 -0.157 0.000 0.728 58 K HN 0.609 nan 8.250 nan 0.000 0.452 59 D N -1.605 118.669 120.400 -0.208 0.000 2.325 59 D HA -0.098 4.387 4.640 -0.259 0.000 0.225 59 D C -0.232 176.057 176.300 -0.018 0.000 1.096 59 D CA -0.183 53.735 54.000 -0.137 0.000 0.844 59 D CB -0.415 40.375 40.800 -0.016 0.000 0.925 59 D HN 0.369 nan 8.370 nan 0.000 0.513 60 W N 0.155 121.430 121.300 -0.042 0.000 1.628 60 W HA -0.294 4.211 4.660 -0.259 0.000 0.245 60 W C 0.491 176.790 176.519 -0.366 0.000 0.995 60 W CA 0.527 57.723 57.345 -0.248 0.000 0.424 60 W CB -2.397 26.871 29.460 -0.320 0.000 2.004 60 W HN 0.201 nan 8.180 nan 0.000 1.271 61 S N 0.728 116.420 115.700 -0.013 0.000 2.576 61 S HA 0.578 4.893 4.470 -0.259 0.000 0.276 61 S C -0.175 174.237 174.600 -0.312 0.000 1.339 61 S CA -0.579 57.551 58.200 -0.116 0.000 1.039 61 S CB 0.829 64.039 63.200 0.018 0.000 0.902 61 S HN 0.065 nan 8.310 nan 0.000 0.516 62 F N 1.458 121.166 119.950 -0.404 0.000 2.370 62 F HA 0.567 4.938 4.527 -0.260 0.000 0.324 62 F C 0.191 175.666 175.800 -0.541 0.000 1.116 62 F CA -0.644 56.985 58.000 -0.618 0.000 1.123 62 F CB 0.823 39.185 39.000 -1.063 0.000 1.238 62 F HN 0.752 nan 8.300 nan 0.000 0.536 63 Y N -0.346 119.953 120.300 -0.001 0.000 2.534 63 Y HA 0.837 5.232 4.550 -0.258 0.000 0.345 63 Y C -2.015 174.050 175.900 0.274 0.000 1.031 63 Y CA -1.828 56.345 58.100 0.121 0.000 1.022 63 Y CB 1.094 39.597 38.460 0.071 0.000 1.292 63 Y HN 0.466 nan 8.280 nan 0.000 0.459 64 L N 3.751 125.270 121.223 0.493 0.000 2.434 64 L HA 0.566 4.751 4.340 -0.259 0.000 0.260 64 L C -1.639 175.544 176.870 0.521 0.000 0.983 64 L CA -1.138 53.965 54.840 0.438 0.000 0.820 64 L CB 2.619 44.913 42.059 0.391 0.000 1.361 64 L HN 0.743 nan 8.230 nan 0.000 0.410 65 L N 1.835 123.337 121.223 0.464 0.000 2.313 65 L HA 0.558 4.743 4.340 -0.259 0.000 0.283 65 L C -1.436 175.643 176.870 0.347 0.000 1.013 65 L CA 0.040 55.169 54.840 0.482 0.000 0.816 65 L CB 1.033 43.328 42.059 0.393 0.000 1.236 65 L HN 0.263 nan 8.230 nan 0.000 0.419 66 Y N 5.340 125.807 120.300 0.279 0.000 2.360 66 Y HA 0.638 5.032 4.550 -0.261 0.000 0.337 66 Y C -0.669 175.340 175.900 0.181 0.000 1.039 66 Y CA -0.248 57.962 58.100 0.184 0.000 1.109 66 Y CB 1.544 40.045 38.460 0.068 0.000 1.201 66 Y HN 0.589 nan 8.280 nan 0.000 0.458 67 Y N -0.801 119.576 120.300 0.128 0.000 2.581 67 Y HA 0.765 5.157 4.550 -0.262 0.000 0.337 67 Y C -1.028 174.916 175.900 0.073 0.000 1.108 67 Y CA -1.209 56.922 58.100 0.051 0.000 1.033 67 Y CB 1.841 40.325 38.460 0.039 0.000 1.318 67 Y HN 0.544 nan 8.280 nan 0.000 0.459 68 T N 1.189 115.837 114.554 0.156 0.000 2.889 68 T HA 0.307 4.502 4.350 -0.259 0.000 0.315 68 T C -1.576 173.131 174.700 0.013 0.000 1.291 68 T CA -0.756 61.385 62.100 0.069 0.000 1.028 68 T CB 1.448 70.292 68.868 -0.040 0.000 1.235 68 T HN 0.802 nan 8.240 nan 0.000 0.491 69 E N 2.410 122.526 120.200 -0.139 0.000 2.384 69 E HA 0.457 4.651 4.350 -0.259 0.000 0.266 69 E C -0.653 175.891 176.600 -0.094 0.000 1.012 69 E CA -0.031 56.115 56.400 -0.423 0.000 0.901 69 E CB 0.481 29.896 29.700 -0.475 0.000 0.967 69 E HN 0.443 nan 8.360 nan 0.000 0.435 70 F N -1.241 118.468 119.950 -0.402 0.000 2.686 70 F HA 0.483 4.839 4.527 -0.285 0.000 0.311 70 F C -1.169 174.463 175.800 -0.280 0.000 1.128 70 F CA -1.364 56.437 58.000 -0.332 0.000 0.946 70 F CB 1.239 39.913 39.000 -0.544 0.000 1.336 70 F HN 0.048 nan 8.300 nan 0.000 0.457 71 T N 4.060 118.335 114.554 -0.464 0.000 2.864 71 T HA 0.449 4.643 4.350 -0.259 0.000 0.310 71 T C -2.861 171.561 174.700 -0.463 0.000 1.040 71 T CA -1.123 60.677 62.100 -0.500 0.000 0.977 71 T CB 1.147 69.892 68.868 -0.205 0.000 0.976 71 T HN 0.447 nan 8.240 nan 0.000 0.459 72 P HA 0.242 nan 4.420 nan 0.000 0.271 72 P C -0.060 177.268 177.300 0.047 0.000 1.216 72 P CA -0.126 62.860 63.100 -0.190 0.000 0.776 72 P CB 0.709 32.364 31.700 -0.076 0.000 0.881 73 T N -2.119 112.554 114.554 0.199 0.000 2.858 73 T HA 0.267 4.461 4.350 -0.259 0.000 0.285 73 T C 1.009 175.803 174.700 0.157 0.000 1.052 73 T CA -0.621 61.560 62.100 0.135 0.000 1.009 73 T CB 1.597 70.530 68.868 0.108 0.000 1.241 73 T HN 0.388 nan 8.240 nan 0.000 0.542 74 E N 0.247 120.505 120.200 0.098 0.000 2.106 74 E HA -0.117 4.077 4.350 -0.259 0.000 0.192 74 E C 1.800 178.448 176.600 0.081 0.000 0.984 74 E CA 1.257 57.704 56.400 0.079 0.000 0.806 74 E CB 0.003 29.732 29.700 0.048 0.000 0.750 74 E HN 0.718 nan 8.360 nan 0.000 0.458 75 K N -0.330 120.116 120.400 0.077 0.000 2.202 75 K HA 0.080 4.245 4.320 -0.259 0.000 0.201 75 K C 0.290 176.927 176.600 0.061 0.000 1.051 75 K CA 0.190 56.510 56.287 0.056 0.000 0.977 75 K CB 0.134 32.655 32.500 0.035 0.000 0.792 75 K HN -0.136 nan 8.250 nan 0.000 0.469 76 D N 3.056 123.507 120.400 0.085 0.000 2.417 76 D HA 0.035 4.520 4.640 -0.259 0.000 0.250 76 D C -0.633 175.685 176.300 0.030 0.000 1.166 76 D CA 0.508 54.513 54.000 0.009 0.000 0.881 76 D CB 0.914 41.723 40.800 0.016 0.000 1.164 76 D HN 0.242 nan 8.370 nan 0.000 0.467 77 E N 1.720 121.860 120.200 -0.100 0.000 2.197 77 E HA 0.294 4.488 4.350 -0.259 0.000 0.281 77 E C -0.726 175.771 176.600 -0.170 0.000 0.995 77 E CA -0.496 55.903 56.400 -0.001 0.000 0.808 77 E CB 1.064 30.767 29.700 0.005 0.000 1.093 77 E HN 0.343 nan 8.360 nan 0.000 0.394 78 Y N 0.723 121.196 120.300 0.288 0.000 2.509 78 Y HA 0.689 5.075 4.550 -0.272 0.000 0.341 78 Y C 0.129 176.139 175.900 0.184 0.000 1.038 78 Y CA -0.724 57.494 58.100 0.197 0.000 1.089 78 Y CB 2.205 40.742 38.460 0.127 0.000 1.241 78 Y HN 0.593 nan 8.280 nan 0.000 0.468 79 A N 0.571 123.530 122.820 0.231 0.000 2.599 79 A HA 0.672 4.837 4.320 -0.259 0.000 0.290 79 A C -1.889 175.738 177.584 0.072 0.000 1.101 79 A CA -0.754 51.373 52.037 0.150 0.000 0.674 79 A CB 1.106 20.165 19.000 0.097 0.000 1.277 79 A HN 0.844 nan 8.150 nan 0.000 0.419 80 c N 0.747 119.375 118.600 0.047 0.000 2.408 80 c HA 0.853 5.268 4.570 -0.259 0.000 0.321 80 c C -0.069 174.004 174.090 -0.029 0.000 1.245 80 c CA -0.467 55.856 56.329 -0.011 0.000 1.523 80 c CB 0.507 43.010 42.510 -0.011 0.000 2.178 80 c HN 0.924 nan 8.230 nan 0.000 0.488 81 R N 4.684 125.143 120.500 -0.067 0.000 2.437 81 R HA 0.773 4.957 4.340 -0.259 0.000 0.310 81 R C -1.708 174.520 176.300 -0.121 0.000 0.955 81 R CA -0.337 55.721 56.100 -0.071 0.000 0.851 81 R CB 1.384 31.650 30.300 -0.056 0.000 1.161 81 R HN 0.667 nan 8.270 nan 0.000 0.446 82 V N 4.500 124.349 119.914 -0.109 0.000 2.540 82 V HA 0.389 4.353 4.120 -0.259 0.000 0.302 82 V C -0.461 175.573 176.094 -0.099 0.000 1.035 82 V CA -0.870 61.342 62.300 -0.147 0.000 0.873 82 V CB 1.766 33.491 31.823 -0.163 0.000 0.992 82 V HN 0.838 nan 8.190 nan 0.000 0.428 83 N N 2.548 121.187 118.700 -0.101 0.000 2.284 83 N HA 0.513 5.097 4.740 -0.259 0.000 0.300 83 N C -1.535 173.972 175.510 -0.005 0.000 1.047 83 N CA -0.498 52.522 53.050 -0.049 0.000 0.821 83 N CB 1.397 39.852 38.487 -0.054 0.000 1.337 83 N HN 0.902 nan 8.380 nan 0.000 0.482 84 H N 2.359 121.371 119.070 -0.096 0.000 3.037 84 H HA 0.084 4.486 4.556 -0.258 0.000 0.355 84 H C 0.041 175.351 175.328 -0.030 0.000 1.263 84 H CA -0.525 55.475 56.048 -0.080 0.000 1.129 84 H CB 2.103 31.804 29.762 -0.102 0.000 1.861 84 H HN 0.350 nan 8.280 nan 0.000 0.546 85 V N 2.904 122.511 119.914 -0.511 0.000 2.568 85 V HA -0.212 3.753 4.120 -0.259 0.000 0.253 85 V C 2.069 178.117 176.094 -0.077 0.000 1.072 85 V CA 2.922 65.066 62.300 -0.260 0.000 1.084 85 V CB -0.624 31.034 31.823 -0.275 0.000 0.676 85 V HN 0.906 nan 8.190 nan 0.000 0.469 86 T N -1.958 112.635 114.554 0.065 0.000 3.072 86 T HA 0.122 4.317 4.350 -0.259 0.000 0.266 86 T C 0.567 175.329 174.700 0.103 0.000 1.127 86 T CA 0.312 62.505 62.100 0.156 0.000 1.107 86 T CB -0.407 68.636 68.868 0.292 0.000 0.910 86 T HN 0.376 nan 8.240 nan 0.000 0.513 87 L N 2.235 123.507 121.223 0.081 0.000 2.295 87 L HA 0.415 4.600 4.340 -0.259 0.000 0.285 87 L C 1.523 178.405 176.870 0.020 0.000 1.035 87 L CA -0.713 54.156 54.840 0.048 0.000 0.806 87 L CB 1.769 43.855 42.059 0.044 0.000 1.214 87 L HN 0.142 nan 8.230 nan 0.000 0.426 88 S N 1.452 117.161 115.700 0.016 0.000 2.461 88 S HA -0.038 4.277 4.470 -0.259 0.000 0.228 88 S C 0.406 175.007 174.600 0.001 0.000 1.005 88 S CA 0.129 58.334 58.200 0.007 0.000 0.942 88 S CB -0.128 63.077 63.200 0.008 0.000 0.776 88 S HN 0.752 nan 8.310 nan 0.000 0.514 89 Q N -0.452 119.349 119.800 0.002 0.000 2.482 89 Q HA 0.635 4.820 4.340 -0.259 0.000 0.286 89 Q C -3.522 172.474 176.000 -0.006 0.000 1.007 89 Q CA -2.540 53.260 55.803 -0.004 0.000 0.801 89 Q CB 0.611 29.347 28.738 -0.003 0.000 1.455 89 Q HN -0.066 nan 8.270 nan 0.000 0.398 90 P HA 0.029 nan 4.420 nan 0.000 0.266 90 P C -1.238 176.052 177.300 -0.017 0.000 1.195 90 P CA -0.076 63.011 63.100 -0.021 0.000 0.768 90 P CB 0.498 32.181 31.700 -0.030 0.000 0.838 91 K N 3.323 123.711 120.400 -0.021 0.000 2.211 91 K HA 0.416 4.581 4.320 -0.259 0.000 0.275 91 K C -0.646 175.944 176.600 -0.016 0.000 1.024 91 K CA -0.474 55.805 56.287 -0.013 0.000 0.887 91 K CB 0.308 32.801 32.500 -0.012 0.000 1.084 91 K HN 0.410 nan 8.250 nan 0.000 0.463 92 I N 4.522 125.091 120.570 -0.002 0.000 2.354 92 I HA 0.244 4.259 4.170 -0.259 0.000 0.292 92 I C -0.727 175.405 176.117 0.025 0.000 0.989 92 I CA -1.151 60.153 61.300 0.007 0.000 1.188 92 I CB 1.891 39.896 38.000 0.009 0.000 1.342 92 I HN 0.231 nan 8.210 nan 0.000 0.457 93 V N 6.526 126.463 119.914 0.039 0.000 2.378 93 V HA 0.304 4.269 4.120 -0.259 0.000 0.288 93 V C 0.050 176.204 176.094 0.100 0.000 1.016 93 V CA -0.952 61.387 62.300 0.066 0.000 0.840 93 V CB 1.504 33.372 31.823 0.074 0.000 0.994 93 V HN 0.643 nan 8.190 nan 0.000 0.431 94 K N 3.163 123.626 120.400 0.105 0.000 2.270 94 K HA 0.186 4.351 4.320 -0.259 0.000 0.276 94 K C -0.470 176.261 176.600 0.219 0.000 1.023 94 K CA -0.434 55.941 56.287 0.147 0.000 0.955 94 K CB 1.093 33.653 32.500 0.100 0.000 0.975 94 K HN 0.684 nan 8.250 nan 0.000 0.471 95 W N 4.109 125.470 121.300 0.101 0.000 2.303 95 W HA 0.020 4.729 4.660 0.082 0.000 0.318 95 W C -0.489 176.106 176.519 0.128 0.000 1.362 95 W CA 0.040 57.457 57.345 0.119 0.000 1.234 95 W CB 0.362 29.906 29.460 0.140 0.000 1.248 95 W HN 0.414 nan 8.180 nan 0.000 0.546 96 D N 5.839 126.001 120.400 -0.396 0.000 2.481 96 D HA 0.140 4.625 4.640 -0.259 0.000 0.246 96 D C 1.356 177.219 176.300 -0.727 0.000 1.109 96 D CA -0.568 53.126 54.000 -0.511 0.000 0.845 96 D CB 1.165 41.857 40.800 -0.180 0.000 1.160 96 D HN 0.671 nan 8.370 nan 0.000 0.534 97 R N 2.233 122.140 120.500 -0.988 0.000 2.293 97 R HA -0.059 4.125 4.340 -0.259 0.000 0.219 97 R C -0.182 176.031 176.300 -0.144 0.000 1.091 97 R CA 0.927 56.690 56.100 -0.561 0.000 1.004 97 R CB 0.109 30.134 30.300 -0.457 0.000 0.865 97 R HN 0.154 nan 8.270 nan 0.000 0.469 98 D N 0.166 120.475 120.400 -0.151 0.000 2.328 98 D HA 0.195 4.679 4.640 -0.259 0.000 0.221 98 D C 0.401 176.692 176.300 -0.016 0.000 1.072 98 D CA 0.497 54.464 54.000 -0.055 0.000 0.850 98 D CB 0.339 41.104 40.800 -0.060 0.000 0.922 98 D HN 0.310 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.601 119.600 0.001 0.000 2.572 99 M HA 0.000 4.325 4.480 -0.259 0.000 0.227 99 M CA 0.000 55.326 55.300 0.044 0.000 0.988 99 M CB 0.000 32.622 32.600 0.037 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411