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 1uxw_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 0.000 176.302 176.300 0.004 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 0 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 1 I N 3.554 124.119 120.570 -0.009 0.000 2.428 1 I HA 0.289 4.520 4.170 0.102 0.000 0.289 1 I C -0.185 175.959 176.117 0.046 0.000 1.019 1 I CA -0.278 61.028 61.300 0.010 0.000 1.351 1 I CB 1.619 39.614 38.000 -0.008 0.000 1.412 1 I HN 0.646 nan 8.210 nan 0.000 0.513 2 Q N 5.795 125.649 119.800 0.089 0.000 2.348 2 Q HA 0.636 5.037 4.340 0.102 0.000 0.271 2 Q C -1.049 175.055 176.000 0.173 0.000 1.067 2 Q CA -0.976 54.930 55.803 0.171 0.000 0.839 2 Q CB 2.708 31.549 28.738 0.172 0.000 1.354 2 Q HN 0.506 nan 8.270 nan 0.000 0.447 3 R N 0.585 121.232 120.500 0.244 0.000 2.532 3 R HA 0.384 4.785 4.340 0.102 0.000 0.297 3 R C -0.915 175.480 176.300 0.159 0.000 0.984 3 R CA -0.585 55.625 56.100 0.183 0.000 0.884 3 R CB 2.248 32.656 30.300 0.181 0.000 1.182 3 R HN 0.464 nan 8.270 nan 0.000 0.442 4 T N 3.688 118.295 114.554 0.088 0.000 2.910 4 T HA 0.317 4.728 4.350 0.102 0.000 0.293 4 T C -2.176 172.501 174.700 -0.039 0.000 1.015 4 T CA -1.815 60.283 62.100 -0.003 0.000 1.094 4 T CB 0.788 69.681 68.868 0.042 0.000 0.968 4 T HN 0.305 nan 8.240 nan 0.000 0.521 5 P HA 0.208 nan 4.420 nan 0.000 0.271 5 P C -0.769 176.525 177.300 -0.009 0.000 1.216 5 P CA -0.307 62.754 63.100 -0.064 0.000 0.776 5 P CB 0.518 32.027 31.700 -0.320 0.000 0.881 6 K N 2.707 123.135 120.400 0.045 0.000 2.237 6 K HA 0.448 4.829 4.320 0.102 0.000 0.270 6 K C 0.108 176.724 176.600 0.026 0.000 1.015 6 K CA -0.211 56.099 56.287 0.039 0.000 0.949 6 K CB 0.366 32.899 32.500 0.054 0.000 0.976 6 K HN 0.445 nan 8.250 nan 0.000 0.472 7 I N 2.299 122.899 120.570 0.051 0.000 2.534 7 I HA 0.176 4.407 4.170 0.102 0.000 0.288 7 I C -0.740 175.466 176.117 0.149 0.000 1.077 7 I CA -0.697 60.649 61.300 0.077 0.000 1.051 7 I CB 1.985 40.010 38.000 0.042 0.000 1.234 7 I HN 0.442 nan 8.210 nan 0.000 0.425 8 Q N 5.193 125.146 119.800 0.255 0.000 2.356 8 Q HA 0.698 5.099 4.340 0.102 0.000 0.270 8 Q C -1.379 174.905 176.000 0.472 0.000 1.058 8 Q CA -0.919 55.090 55.803 0.344 0.000 0.802 8 Q CB 3.674 32.609 28.738 0.329 0.000 1.303 8 Q HN 0.390 nan 8.270 nan 0.000 0.444 9 V N 3.181 123.358 119.914 0.439 0.000 2.540 9 V HA 0.665 4.846 4.120 0.102 0.000 0.302 9 V C -1.085 175.352 176.094 0.571 0.000 1.035 9 V CA -0.725 61.788 62.300 0.354 0.000 0.873 9 V CB 0.682 32.661 31.823 0.261 0.000 0.992 9 V HN 0.791 nan 8.190 nan 0.000 0.428 10 Y N 1.388 121.825 120.300 0.228 0.000 2.741 10 Y HA 0.730 5.340 4.550 0.100 0.000 0.339 10 Y C -0.450 175.490 175.900 0.068 0.000 1.226 10 Y CA -1.222 57.061 58.100 0.305 0.000 1.072 10 Y CB 0.799 39.394 38.460 0.224 0.000 1.331 10 Y HN 0.576 nan 8.280 nan 0.000 0.453 11 S N 0.934 116.817 115.700 0.305 0.000 2.608 11 S HA 0.468 4.999 4.470 0.102 0.000 0.291 11 S C 0.738 175.438 174.600 0.168 0.000 1.146 11 S CA -0.561 57.710 58.200 0.118 0.000 1.043 11 S CB 2.246 65.644 63.200 0.330 0.000 1.037 11 S HN 1.016 nan 8.310 nan 0.000 0.520 12 R N 0.495 121.007 120.500 0.020 0.000 2.081 12 R HA -0.058 4.343 4.340 0.102 0.000 0.235 12 R C -0.010 176.197 176.300 -0.154 0.000 1.131 12 R CA 1.254 57.277 56.100 -0.127 0.000 0.960 12 R CB -0.133 29.963 30.300 -0.340 0.000 0.856 12 R HN 0.765 nan 8.270 nan 0.000 0.436 13 H N -0.656 118.521 119.070 0.179 0.000 2.670 13 H HA 0.369 4.987 4.556 0.102 0.000 0.361 13 H C -2.360 173.071 175.328 0.172 0.000 1.169 13 H CA -3.149 52.985 56.048 0.144 0.000 1.198 13 H CB 1.109 30.938 29.762 0.111 0.000 1.700 13 H HN 0.008 nan 8.280 nan 0.000 0.542 14 P HA 0.053 nan 4.420 nan 0.000 0.264 14 P C -0.515 176.920 177.300 0.226 0.000 1.183 14 P CA 0.005 63.239 63.100 0.223 0.000 0.763 14 P CB 0.392 32.182 31.700 0.149 0.000 0.807 15 A N 2.747 125.726 122.820 0.265 0.000 2.401 15 A HA 0.261 4.642 4.320 0.102 0.000 0.259 15 A C 0.153 177.824 177.584 0.146 0.000 1.103 15 A CA 0.003 52.196 52.037 0.260 0.000 0.789 15 A CB -0.140 19.144 19.000 0.473 0.000 1.035 15 A HN 0.584 nan 8.150 nan 0.000 0.491 16 E N 2.423 122.673 120.200 0.083 0.000 2.241 16 E HA 0.187 4.598 4.350 0.102 0.000 0.263 16 E C -0.978 175.632 176.600 0.016 0.000 0.882 16 E CA -0.850 55.578 56.400 0.046 0.000 0.769 16 E CB 0.753 30.471 29.700 0.029 0.000 1.185 16 E HN 0.757 nan 8.360 nan 0.000 0.415 17 N N 1.981 120.698 118.700 0.029 0.000 2.412 17 N HA 0.050 4.851 4.740 0.102 0.000 0.258 17 N C 0.922 176.426 175.510 -0.010 0.000 1.236 17 N CA 1.630 54.691 53.050 0.018 0.000 0.882 17 N CB 0.987 39.496 38.487 0.036 0.000 1.066 17 N HN 0.903 nan 8.380 nan 0.000 0.465 18 G N 0.843 109.624 108.800 -0.032 0.000 2.199 18 G HA2 -0.257 3.764 3.960 0.102 0.000 0.254 18 G HA3 -0.257 3.764 3.960 0.102 0.000 0.254 18 G C -0.136 174.728 174.900 -0.060 0.000 0.982 18 G CA 0.126 45.203 45.100 -0.038 0.000 0.632 18 G HN 0.482 nan 8.290 nan 0.000 0.529 19 K N 1.215 121.569 120.400 -0.078 0.000 2.235 19 K HA 0.578 4.959 4.320 0.102 0.000 0.266 19 K C 0.380 176.896 176.600 -0.139 0.000 0.980 19 K CA -0.347 55.894 56.287 -0.078 0.000 0.849 19 K CB 1.664 34.139 32.500 -0.042 0.000 1.098 19 K HN 0.187 nan 8.250 nan 0.000 0.445 20 S N 2.810 118.435 115.700 -0.125 0.000 2.558 20 S HA 0.022 4.553 4.470 0.102 0.000 0.287 20 S C 0.149 174.677 174.600 -0.119 0.000 1.321 20 S CA 0.315 58.416 58.200 -0.164 0.000 1.048 20 S CB 0.074 63.205 63.200 -0.116 0.000 0.844 20 S HN 0.686 nan 8.310 nan 0.000 0.512 21 N N 1.208 119.793 118.700 -0.191 0.000 3.378 21 N HA 0.445 5.246 4.740 0.102 0.000 0.294 21 N C -2.131 173.333 175.510 -0.076 0.000 1.544 21 N CA -0.518 52.520 53.050 -0.019 0.000 0.872 21 N CB 0.613 39.039 38.487 -0.102 0.000 1.670 21 N HN 0.497 nan 8.380 nan 0.000 0.551 22 F N 0.872 120.890 119.950 0.112 0.000 2.520 22 F HA 0.519 5.108 4.527 0.103 0.000 0.322 22 F C -0.081 175.621 175.800 -0.163 0.000 1.103 22 F CA -0.745 57.276 58.000 0.036 0.000 0.926 22 F CB 1.613 40.568 39.000 -0.076 0.000 1.154 22 F HN 0.225 nan 8.300 nan 0.000 0.453 23 L N 4.898 125.879 121.223 -0.404 0.000 2.264 23 L HA 0.522 4.923 4.340 0.102 0.000 0.289 23 L C -0.929 175.668 176.870 -0.455 0.000 1.044 23 L CA -0.223 54.048 54.840 -0.948 0.000 0.807 23 L CB 0.331 41.420 42.059 -1.617 0.000 1.192 23 L HN 0.450 nan 8.230 nan 0.000 0.425 24 N N 3.624 122.004 118.700 -0.532 0.000 2.361 24 N HA 0.434 5.236 4.740 0.102 0.000 0.302 24 N C -1.430 173.848 175.510 -0.387 0.000 1.074 24 N CA -0.322 52.449 53.050 -0.465 0.000 0.850 24 N CB 1.908 39.843 38.487 -0.921 0.000 1.228 24 N HN 0.622 nan 8.380 nan 0.000 0.491 25 c N 3.449 122.011 118.600 -0.063 0.000 2.344 25 c HA 0.442 5.073 4.570 0.102 0.000 0.326 25 c C -1.152 173.122 174.090 0.306 0.000 1.201 25 c CA -0.733 55.654 56.329 0.095 0.000 1.410 25 c CB -1.178 41.365 42.510 0.055 0.000 2.070 25 c HN 0.670 nan 8.230 nan 0.000 0.445 26 Y N 6.716 127.172 120.300 0.261 0.000 2.342 26 Y HA 0.596 5.207 4.550 0.101 0.000 0.338 26 Y C -0.153 175.915 175.900 0.280 0.000 0.965 26 Y CA -0.709 57.588 58.100 0.329 0.000 1.159 26 Y CB 1.312 40.024 38.460 0.420 0.000 1.157 26 Y HN 0.669 nan 8.280 nan 0.000 0.486 27 V N 3.619 123.521 119.914 -0.021 0.000 2.459 27 V HA 0.947 5.128 4.120 0.102 0.000 0.295 27 V C -0.516 175.577 176.094 -0.001 0.000 1.029 27 V CA -0.279 61.993 62.300 -0.047 0.000 0.874 27 V CB 0.859 32.632 31.823 -0.082 0.000 0.985 27 V HN 0.847 nan 8.190 nan 0.000 0.438 28 S N 1.749 117.488 115.700 0.066 0.000 2.625 28 S HA 0.838 5.369 4.470 0.102 0.000 0.271 28 S C 0.570 175.304 174.600 0.223 0.000 1.161 28 S CA -0.023 58.237 58.200 0.101 0.000 0.820 28 S CB 1.214 64.274 63.200 -0.233 0.000 1.137 28 S HN 2.641 nan 8.310 nan 0.000 0.470 29 G N 0.387 109.253 108.800 0.109 0.000 2.160 29 G HA2 -0.179 3.842 3.960 0.102 0.000 0.251 29 G HA3 -0.179 3.842 3.960 0.102 0.000 0.251 29 G C -0.260 174.729 174.900 0.148 0.000 1.008 29 G CA 0.642 45.799 45.100 0.095 0.000 0.724 29 G HN 1.670 nan 8.290 nan 0.000 0.514 30 F N -1.010 118.994 119.950 0.089 0.000 2.483 30 F HA 0.928 5.521 4.527 0.111 0.000 0.329 30 F C 0.042 176.019 175.800 0.294 0.000 1.064 30 F CA -1.962 56.072 58.000 0.057 0.000 0.986 30 F CB 1.520 40.395 39.000 -0.209 0.000 1.218 30 F HN 0.162 nan 8.300 nan 0.000 0.484 31 H N 0.946 120.270 119.070 0.423 0.000 3.123 31 H HA 0.325 4.934 4.556 0.087 0.000 0.346 31 H C -2.935 172.679 175.328 0.477 0.000 1.138 31 H CA -1.411 54.909 56.048 0.454 0.000 1.273 31 H CB 3.091 33.004 29.762 0.251 0.000 1.926 31 H HN 0.447 nan 8.280 nan 0.000 0.524 32 P HA 0.025 nan 4.420 nan 0.000 0.286 32 P C 0.712 178.170 177.300 0.263 0.000 1.293 32 P CA -0.047 63.261 63.100 0.347 0.000 0.770 32 P CB 0.798 32.601 31.700 0.170 0.000 1.206 33 S N -2.592 112.991 115.700 -0.194 0.000 2.470 33 S HA -0.004 4.527 4.470 0.102 0.000 0.225 33 S C 0.481 175.080 174.600 -0.003 0.000 1.006 33 S CA 0.193 58.123 58.200 -0.449 0.000 0.934 33 S CB -0.744 61.637 63.200 -1.364 0.000 0.778 33 S HN 0.307 nan 8.310 nan 0.000 0.517 34 D N 1.639 122.020 120.400 -0.032 0.000 2.390 34 D HA 0.497 5.198 4.640 0.102 0.000 0.249 34 D C -0.449 175.854 176.300 0.005 0.000 1.144 34 D CA 0.281 54.258 54.000 -0.038 0.000 0.880 34 D CB 1.214 41.968 40.800 -0.076 0.000 1.182 34 D HN 0.404 nan 8.370 nan 0.000 0.451 35 I N 0.538 121.092 120.570 -0.027 0.000 2.842 35 I HA 0.177 4.408 4.170 0.102 0.000 0.297 35 I C -1.503 174.547 176.117 -0.112 0.000 1.380 35 I CA -0.671 60.578 61.300 -0.085 0.000 1.018 35 I CB 2.429 40.265 38.000 -0.274 0.000 1.311 35 I HN 0.139 nan 8.210 nan 0.000 0.439 36 E N 5.798 125.911 120.200 -0.145 0.000 2.155 36 E HA 0.615 5.026 4.350 0.102 0.000 0.264 36 E C -1.943 174.502 176.600 -0.258 0.000 0.886 36 E CA -0.603 55.704 56.400 -0.155 0.000 0.752 36 E CB 1.909 31.546 29.700 -0.105 0.000 1.133 36 E HN 0.403 nan 8.360 nan 0.000 0.414 37 V N 4.759 124.422 119.914 -0.419 0.000 2.531 37 V HA 0.366 4.547 4.120 0.102 0.000 0.301 37 V C -0.758 175.068 176.094 -0.448 0.000 1.034 37 V CA -0.915 61.023 62.300 -0.604 0.000 0.865 37 V CB 1.904 32.948 31.823 -1.298 0.000 0.995 37 V HN 0.693 nan 8.190 nan 0.000 0.424 38 D N 4.284 124.530 120.400 -0.257 0.000 2.350 38 D HA 0.606 5.307 4.640 0.102 0.000 0.245 38 D C -0.629 175.610 176.300 -0.102 0.000 1.036 38 D CA -0.317 53.600 54.000 -0.138 0.000 0.848 38 D CB 2.881 43.632 40.800 -0.082 0.000 1.307 38 D HN 0.286 nan 8.370 nan 0.000 0.469 39 L N 1.535 122.725 121.223 -0.054 0.000 2.309 39 L HA 0.497 4.898 4.340 0.102 0.000 0.282 39 L C -0.298 176.574 176.870 0.004 0.000 1.036 39 L CA -0.729 54.094 54.840 -0.029 0.000 0.806 39 L CB 1.111 43.147 42.059 -0.039 0.000 1.220 39 L HN 0.112 nan 8.230 nan 0.000 0.429 40 L N 3.578 124.819 121.223 0.031 0.000 2.365 40 L HA 0.565 4.966 4.340 0.102 0.000 0.273 40 L C -0.417 176.478 176.870 0.041 0.000 1.000 40 L CA -0.669 54.188 54.840 0.027 0.000 0.819 40 L CB 2.154 44.219 42.059 0.009 0.000 1.284 40 L HN 0.519 nan 8.230 nan 0.000 0.418 41 K N 3.206 123.592 120.400 -0.023 0.000 2.413 41 K HA 0.287 4.668 4.320 0.102 0.000 0.257 41 K C -0.390 176.111 176.600 -0.166 0.000 0.946 41 K CA -0.531 55.636 56.287 -0.199 0.000 0.823 41 K CB 0.819 33.261 32.500 -0.096 0.000 1.109 41 K HN 0.643 nan 8.250 nan 0.000 0.427 42 N N 3.305 121.880 118.700 -0.209 0.000 2.707 42 N HA -0.239 4.562 4.740 0.102 0.000 0.253 42 N C 0.556 176.030 175.510 -0.060 0.000 0.998 42 N CA 1.534 54.517 53.050 -0.111 0.000 0.751 42 N CB -1.178 37.251 38.487 -0.098 0.000 0.920 42 N HN 1.119 nan 8.380 nan 0.000 0.539 43 G N -1.606 107.166 108.800 -0.046 0.000 2.179 43 G HA2 -0.340 3.681 3.960 0.102 0.000 0.260 43 G HA3 -0.340 3.681 3.960 0.102 0.000 0.260 43 G C -0.031 174.856 174.900 -0.021 0.000 0.977 43 G CA 0.829 45.914 45.100 -0.025 0.000 0.641 43 G HN 0.516 nan 8.290 nan 0.000 0.533 44 E N -0.414 119.772 120.200 -0.024 0.000 2.202 44 E HA 0.658 5.069 4.350 0.102 0.000 0.272 44 E C 0.422 177.017 176.600 -0.008 0.000 0.951 44 E CA -0.971 55.420 56.400 -0.015 0.000 0.813 44 E CB 0.824 30.515 29.700 -0.014 0.000 1.151 44 E HN 0.379 nan 8.360 nan 0.000 0.398 45 R N 2.532 123.029 120.500 -0.006 0.000 2.449 45 R HA 0.174 4.575 4.340 0.102 0.000 0.296 45 R C -0.354 175.951 176.300 0.008 0.000 1.047 45 R CA -0.110 55.989 56.100 -0.002 0.000 1.018 45 R CB 0.143 30.439 30.300 -0.006 0.000 0.962 45 R HN 0.525 nan 8.270 nan 0.000 0.428 46 I N 4.350 124.930 120.570 0.017 0.000 2.496 46 I HA 0.028 4.259 4.170 0.102 0.000 0.285 46 I C 0.528 176.653 176.117 0.013 0.000 1.080 46 I CA 0.206 61.522 61.300 0.026 0.000 1.404 46 I CB 1.025 39.049 38.000 0.041 0.000 1.403 46 I HN 0.600 nan 8.210 nan 0.000 0.539 47 E N 5.821 126.028 120.200 0.011 0.000 2.318 47 E HA 0.247 4.658 4.350 0.102 0.000 0.265 47 E C -0.193 176.406 176.600 -0.002 0.000 1.069 47 E CA -0.704 55.700 56.400 0.005 0.000 0.893 47 E CB 0.632 30.334 29.700 0.005 0.000 1.076 47 E HN 0.392 nan 8.360 nan 0.000 0.414 48 K N -0.999 119.397 120.400 -0.007 0.000 3.230 48 K HA -0.153 4.228 4.320 0.102 0.000 0.285 48 K C -0.578 175.991 176.600 -0.051 0.000 1.196 48 K CA -0.006 56.267 56.287 -0.024 0.000 0.838 48 K CB -1.908 30.580 32.500 -0.020 0.000 1.262 48 K HN 0.217 nan 8.250 nan 0.000 0.492 49 V N 1.713 121.604 119.914 -0.038 0.000 2.655 49 V HA -0.020 4.161 4.120 0.102 0.000 0.300 49 V C 1.049 177.038 176.094 -0.175 0.000 1.044 49 V CA 0.516 62.770 62.300 -0.076 0.000 1.095 49 V CB 0.983 32.820 31.823 0.022 0.000 0.952 49 V HN 0.165 nan 8.190 nan 0.000 0.485 50 E N 2.868 122.795 120.200 -0.455 0.000 2.239 50 E HA 0.680 5.091 4.350 0.102 0.000 0.261 50 E C -1.085 175.043 176.600 -0.787 0.000 1.016 50 E CA -0.679 55.314 56.400 -0.679 0.000 0.882 50 E CB 1.679 30.885 29.700 -0.823 0.000 1.190 50 E HN 0.976 nan 8.360 nan 0.000 0.415 51 H N -2.494 116.276 119.070 -0.501 0.000 3.037 51 H HA 0.390 5.007 4.556 0.101 0.000 0.355 51 H C -0.896 174.354 175.328 -0.131 0.000 1.263 51 H CA -1.122 54.642 56.048 -0.472 0.000 1.129 51 H CB 0.558 29.695 29.762 -1.041 0.000 1.861 51 H HN 0.411 nan 8.280 nan 0.000 0.546 52 S N 0.721 116.529 115.700 0.181 0.000 2.608 52 S HA 0.162 4.693 4.470 0.102 0.000 0.261 52 S C -0.246 174.477 174.600 0.205 0.000 1.314 52 S CA -0.667 57.642 58.200 0.181 0.000 0.992 52 S CB 0.482 63.793 63.200 0.185 0.000 0.935 52 S HN 0.664 nan 8.310 nan 0.000 0.564 53 D N 0.704 121.174 120.400 0.118 0.000 2.302 53 D HA 0.229 4.930 4.640 0.102 0.000 0.248 53 D C 0.071 176.387 176.300 0.026 0.000 1.094 53 D CA -0.418 53.633 54.000 0.086 0.000 0.897 53 D CB 0.791 41.622 40.800 0.052 0.000 1.200 53 D HN 0.487 nan 8.370 nan 0.000 0.429 54 L N 2.014 123.244 121.223 0.013 0.000 2.601 54 L HA 0.027 4.428 4.340 0.102 0.000 0.277 54 L C 0.205 177.064 176.870 -0.018 0.000 1.219 54 L CA 1.095 55.931 54.840 -0.006 0.000 0.915 54 L CB 0.018 42.072 42.059 -0.008 0.000 1.160 54 L HN 0.258 nan 8.230 nan 0.000 0.494 55 S N 3.772 119.369 115.700 -0.173 0.000 2.720 55 S HA 0.895 5.426 4.470 0.102 0.000 0.287 55 S C -1.173 173.236 174.600 -0.319 0.000 1.168 55 S CA -0.418 57.593 58.200 -0.315 0.000 0.832 55 S CB 0.966 63.859 63.200 -0.510 0.000 1.166 55 S HN 0.551 nan 8.310 nan 0.000 0.493 56 F N -0.722 119.070 119.950 -0.264 0.000 2.668 56 F HA 0.819 5.379 4.527 0.055 0.000 0.309 56 F C -0.373 175.482 175.800 0.091 0.000 1.117 56 F CA -0.892 57.013 58.000 -0.157 0.000 0.951 56 F CB 0.860 39.633 39.000 -0.378 0.000 1.323 56 F HN 0.385 nan 8.300 nan 0.000 0.451 57 S N 0.715 116.611 115.700 0.326 0.000 2.713 57 S HA 0.320 4.851 4.470 0.102 0.000 0.277 57 S C 0.926 175.534 174.600 0.014 0.000 1.168 57 S CA -0.877 57.413 58.200 0.151 0.000 0.994 57 S CB 1.334 64.591 63.200 0.095 0.000 1.054 57 S HN 0.719 nan 8.310 nan 0.000 0.555 58 K N 1.034 121.373 120.400 -0.102 0.000 2.113 58 K HA -0.161 4.220 4.320 0.102 0.000 0.208 58 K C 0.986 177.332 176.600 -0.423 0.000 1.047 58 K CA 1.681 57.817 56.287 -0.252 0.000 0.928 58 K CB -0.294 32.101 32.500 -0.175 0.000 0.716 58 K HN 0.647 nan 8.250 nan 0.000 0.446 59 D N -1.384 118.872 120.400 -0.240 0.000 2.324 59 D HA -0.132 4.569 4.640 0.102 0.000 0.235 59 D C -0.143 176.110 176.300 -0.079 0.000 1.095 59 D CA -0.001 53.885 54.000 -0.190 0.000 0.871 59 D CB -0.527 40.247 40.800 -0.043 0.000 0.906 59 D HN 0.423 nan 8.370 nan 0.000 0.522 60 W N -0.158 121.110 121.300 -0.053 0.000 1.628 60 W HA -0.303 4.410 4.660 0.089 0.000 0.245 60 W C 0.519 176.824 176.519 -0.357 0.000 0.995 60 W CA 0.492 57.679 57.345 -0.263 0.000 0.424 60 W CB -2.400 26.880 29.460 -0.300 0.000 2.004 60 W HN 0.205 nan 8.180 nan 0.000 1.271 61 S N 0.831 116.534 115.700 0.005 0.000 2.576 61 S HA 0.543 5.074 4.470 0.102 0.000 0.276 61 S C -0.221 174.184 174.600 -0.325 0.000 1.339 61 S CA -0.517 57.623 58.200 -0.101 0.000 1.039 61 S CB 0.786 63.999 63.200 0.023 0.000 0.902 61 S HN 0.067 nan 8.310 nan 0.000 0.516 62 F N 1.595 121.302 119.950 -0.404 0.000 2.378 62 F HA 0.575 5.141 4.527 0.064 0.000 0.325 62 F C 0.201 175.633 175.800 -0.614 0.000 1.097 62 F CA -0.633 56.995 58.000 -0.620 0.000 1.079 62 F CB 0.897 39.277 39.000 -1.033 0.000 1.240 62 F HN 0.757 nan 8.300 nan 0.000 0.519 63 Y N -0.194 120.070 120.300 -0.059 0.000 2.534 63 Y HA 0.847 5.463 4.550 0.110 0.000 0.345 63 Y C -2.048 174.004 175.900 0.254 0.000 1.031 63 Y CA -1.808 56.340 58.100 0.080 0.000 1.022 63 Y CB 1.206 39.704 38.460 0.064 0.000 1.292 63 Y HN 0.475 nan 8.280 nan 0.000 0.459 64 L N 3.550 125.050 121.223 0.462 0.000 2.466 64 L HA 0.543 4.944 4.340 0.102 0.000 0.258 64 L C -1.732 175.447 176.870 0.514 0.000 0.973 64 L CA -1.085 53.998 54.840 0.406 0.000 0.826 64 L CB 2.635 44.916 42.059 0.369 0.000 1.372 64 L HN 0.736 nan 8.230 nan 0.000 0.409 65 L N 1.904 123.395 121.223 0.448 0.000 2.325 65 L HA 0.555 4.956 4.340 0.102 0.000 0.281 65 L C -1.452 175.614 176.870 0.327 0.000 1.004 65 L CA 0.008 55.132 54.840 0.473 0.000 0.823 65 L CB 1.098 43.388 42.059 0.384 0.000 1.236 65 L HN 0.266 nan 8.230 nan 0.000 0.415 66 Y N 5.454 125.924 120.300 0.283 0.000 2.360 66 Y HA 0.629 5.239 4.550 0.101 0.000 0.337 66 Y C -0.657 175.340 175.900 0.161 0.000 1.039 66 Y CA -0.200 57.999 58.100 0.164 0.000 1.109 66 Y CB 1.471 39.973 38.460 0.069 0.000 1.201 66 Y HN 0.586 nan 8.280 nan 0.000 0.458 67 Y N -0.641 119.724 120.300 0.108 0.000 2.609 67 Y HA 0.790 5.400 4.550 0.099 0.000 0.336 67 Y C -0.978 174.973 175.900 0.084 0.000 1.129 67 Y CA -1.302 56.825 58.100 0.044 0.000 1.040 67 Y CB 1.831 40.300 38.460 0.015 0.000 1.310 67 Y HN 0.518 nan 8.280 nan 0.000 0.460 68 T N 0.719 115.387 114.554 0.190 0.000 2.889 68 T HA 0.331 4.742 4.350 0.102 0.000 0.315 68 T C -1.582 173.119 174.700 0.002 0.000 1.291 68 T CA -0.759 61.400 62.100 0.098 0.000 1.028 68 T CB 1.373 70.217 68.868 -0.041 0.000 1.235 68 T HN 0.807 nan 8.240 nan 0.000 0.491 69 E N 2.206 122.271 120.200 -0.224 0.000 2.414 69 E HA 0.462 4.873 4.350 0.102 0.000 0.263 69 E C -0.593 175.905 176.600 -0.170 0.000 1.000 69 E CA 0.062 56.121 56.400 -0.568 0.000 0.914 69 E CB 0.346 29.754 29.700 -0.486 0.000 0.948 69 E HN 0.433 nan 8.360 nan 0.000 0.444 70 F N -1.125 118.554 119.950 -0.453 0.000 2.668 70 F HA 0.478 5.066 4.527 0.103 0.000 0.309 70 F C -1.254 174.360 175.800 -0.309 0.000 1.117 70 F CA -1.283 56.495 58.000 -0.370 0.000 0.951 70 F CB 1.244 39.897 39.000 -0.578 0.000 1.323 70 F HN 0.085 nan 8.300 nan 0.000 0.451 71 T N 4.491 118.770 114.554 -0.458 0.000 2.912 71 T HA 0.465 4.876 4.350 0.102 0.000 0.326 71 T C -2.823 171.588 174.700 -0.482 0.000 1.080 71 T CA -1.137 60.674 62.100 -0.482 0.000 1.000 71 T CB 1.154 69.906 68.868 -0.193 0.000 1.008 71 T HN 0.437 nan 8.240 nan 0.000 0.473 72 P HA 0.281 nan 4.420 nan 0.000 0.271 72 P C -0.117 177.204 177.300 0.035 0.000 1.218 72 P CA -0.173 62.785 63.100 -0.236 0.000 0.780 72 P CB 0.685 32.299 31.700 -0.142 0.000 0.901 73 T N -2.347 112.327 114.554 0.199 0.000 2.831 73 T HA 0.306 4.717 4.350 0.102 0.000 0.287 73 T C 1.025 175.818 174.700 0.155 0.000 1.070 73 T CA -0.498 61.684 62.100 0.136 0.000 1.010 73 T CB 1.516 70.451 68.868 0.112 0.000 1.264 73 T HN 0.222 nan 8.240 nan 0.000 0.532 74 E N 0.604 120.862 120.200 0.097 0.000 2.110 74 E HA -0.116 4.295 4.350 0.102 0.000 0.193 74 E C 1.825 178.474 176.600 0.083 0.000 0.988 74 E CA 1.902 58.349 56.400 0.078 0.000 0.804 74 E CB -0.126 29.602 29.700 0.047 0.000 0.745 74 E HN 0.750 nan 8.360 nan 0.000 0.458 75 K N -0.637 119.810 120.400 0.079 0.000 2.244 75 K HA 0.125 4.506 4.320 0.102 0.000 0.200 75 K C 0.108 176.741 176.600 0.055 0.000 1.052 75 K CA 0.323 56.643 56.287 0.055 0.000 0.980 75 K CB 0.146 32.667 32.500 0.035 0.000 0.838 75 K HN -0.112 nan 8.250 nan 0.000 0.481 76 D N 2.508 122.955 120.400 0.078 0.000 2.424 76 D HA 0.054 4.755 4.640 0.102 0.000 0.244 76 D C -0.412 175.888 176.300 0.000 0.000 1.134 76 D CA 0.433 54.428 54.000 -0.008 0.000 0.881 76 D CB 0.893 41.688 40.800 -0.009 0.000 1.191 76 D HN 0.153 nan 8.370 nan 0.000 0.445 77 E N 1.880 122.002 120.200 -0.131 0.000 2.134 77 E HA 0.241 4.652 4.350 0.102 0.000 0.278 77 E C -0.691 175.805 176.600 -0.174 0.000 0.959 77 E CA -0.532 55.855 56.400 -0.023 0.000 0.783 77 E CB 0.949 30.646 29.700 -0.006 0.000 1.095 77 E HN 0.316 nan 8.360 nan 0.000 0.399 78 Y N 0.500 120.971 120.300 0.284 0.000 2.446 78 Y HA 0.669 5.280 4.550 0.102 0.000 0.338 78 Y C 0.419 176.433 175.900 0.190 0.000 1.055 78 Y CA -0.678 57.544 58.100 0.202 0.000 1.101 78 Y CB 2.045 40.595 38.460 0.150 0.000 1.221 78 Y HN 0.544 nan 8.280 nan 0.000 0.460 79 A N 0.601 123.559 122.820 0.230 0.000 2.602 79 A HA 0.676 5.057 4.320 0.102 0.000 0.290 79 A C -1.873 175.757 177.584 0.077 0.000 1.114 79 A CA -0.738 51.391 52.037 0.152 0.000 0.683 79 A CB 1.118 20.176 19.000 0.098 0.000 1.281 79 A HN 0.815 nan 8.150 nan 0.000 0.416 80 c N 0.540 119.173 118.600 0.054 0.000 2.408 80 c HA 0.833 5.464 4.570 0.102 0.000 0.321 80 c C 0.008 174.087 174.090 -0.019 0.000 1.245 80 c CA -0.458 55.870 56.329 -0.001 0.000 1.523 80 c CB 0.489 43.001 42.510 0.003 0.000 2.178 80 c HN 0.898 nan 8.230 nan 0.000 0.488 81 R N 4.410 124.877 120.500 -0.055 0.000 2.387 81 R HA 0.770 5.172 4.340 0.102 0.000 0.314 81 R C -1.614 174.621 176.300 -0.108 0.000 0.958 81 R CA -0.306 55.756 56.100 -0.062 0.000 0.846 81 R CB 1.261 31.529 30.300 -0.053 0.000 1.147 81 R HN 0.653 nan 8.270 nan 0.000 0.447 82 V N 4.481 124.337 119.914 -0.097 0.000 2.588 82 V HA 0.401 4.582 4.120 0.102 0.000 0.304 82 V C -0.725 175.314 176.094 -0.091 0.000 1.042 82 V CA -0.929 61.292 62.300 -0.131 0.000 0.877 82 V CB 1.811 33.553 31.823 -0.136 0.000 0.996 82 V HN 0.746 nan 8.190 nan 0.000 0.425 83 N N 2.440 121.083 118.700 -0.095 0.000 2.238 83 N HA 0.559 5.360 4.740 0.102 0.000 0.302 83 N C -1.334 174.170 175.510 -0.011 0.000 1.072 83 N CA -0.440 52.581 53.050 -0.048 0.000 0.792 83 N CB 1.802 40.258 38.487 -0.051 0.000 1.425 83 N HN 0.896 nan 8.380 nan 0.000 0.478 84 H N 1.585 120.596 119.070 -0.099 0.000 3.042 84 H HA 0.168 4.783 4.556 0.098 0.000 0.346 84 H C -0.021 175.284 175.328 -0.038 0.000 1.294 84 H CA -0.477 55.517 56.048 -0.090 0.000 1.141 84 H CB 1.662 31.354 29.762 -0.117 0.000 1.872 84 H HN 0.279 nan 8.280 nan 0.000 0.541 85 V N 3.068 122.689 119.914 -0.488 0.000 2.568 85 V HA -0.220 3.961 4.120 0.102 0.000 0.253 85 V C 2.079 178.154 176.094 -0.031 0.000 1.072 85 V CA 3.082 65.246 62.300 -0.227 0.000 1.084 85 V CB -0.661 31.012 31.823 -0.251 0.000 0.676 85 V HN 0.899 nan 8.190 nan 0.000 0.469 86 T N -1.932 112.714 114.554 0.153 0.000 3.072 86 T HA 0.123 4.534 4.350 0.102 0.000 0.266 86 T C 0.582 175.350 174.700 0.113 0.000 1.127 86 T CA 0.328 62.539 62.100 0.186 0.000 1.107 86 T CB -0.438 68.601 68.868 0.286 0.000 0.910 86 T HN 0.392 nan 8.240 nan 0.000 0.513 87 L N 2.220 123.498 121.223 0.093 0.000 2.295 87 L HA 0.411 4.812 4.340 0.102 0.000 0.285 87 L C 1.554 178.438 176.870 0.023 0.000 1.035 87 L CA -0.724 54.146 54.840 0.050 0.000 0.806 87 L CB 1.757 43.841 42.059 0.043 0.000 1.214 87 L HN 0.148 nan 8.230 nan 0.000 0.426 88 S N 1.222 116.932 115.700 0.017 0.000 2.428 88 S HA -0.038 4.493 4.470 0.102 0.000 0.230 88 S C 0.468 175.068 174.600 0.001 0.000 1.014 88 S CA 0.164 58.368 58.200 0.007 0.000 0.957 88 S CB -0.116 63.089 63.200 0.008 0.000 0.784 88 S HN 0.742 nan 8.310 nan 0.000 0.499 89 Q N -0.195 119.606 119.800 0.001 0.000 2.511 89 Q HA 0.564 4.965 4.340 0.102 0.000 0.289 89 Q C -3.557 172.439 176.000 -0.007 0.000 1.021 89 Q CA -2.558 53.243 55.803 -0.005 0.000 0.785 89 Q CB 0.533 29.269 28.738 -0.004 0.000 1.472 89 Q HN -0.043 nan 8.270 nan 0.000 0.411 90 P HA 0.061 nan 4.420 nan 0.000 0.266 90 P C -1.071 176.220 177.300 -0.015 0.000 1.195 90 P CA 0.060 63.147 63.100 -0.021 0.000 0.768 90 P CB 0.484 32.167 31.700 -0.029 0.000 0.838 91 K N 3.150 123.538 120.400 -0.019 0.000 2.185 91 K HA 0.466 4.847 4.320 0.102 0.000 0.269 91 K C -0.805 175.788 176.600 -0.011 0.000 0.987 91 K CA -0.588 55.693 56.287 -0.011 0.000 0.865 91 K CB 0.467 32.960 32.500 -0.011 0.000 1.090 91 K HN 0.387 nan 8.250 nan 0.000 0.450 92 I N 4.411 124.982 120.570 0.001 0.000 2.354 92 I HA 0.230 4.461 4.170 0.102 0.000 0.292 92 I C -0.835 175.299 176.117 0.028 0.000 0.989 92 I CA -1.029 60.278 61.300 0.010 0.000 1.188 92 I CB 1.952 39.959 38.000 0.012 0.000 1.342 92 I HN 0.272 nan 8.210 nan 0.000 0.457 93 V N 6.930 126.870 119.914 0.043 0.000 2.409 93 V HA 0.307 4.488 4.120 0.102 0.000 0.291 93 V C 0.039 176.195 176.094 0.104 0.000 1.020 93 V CA -0.963 61.379 62.300 0.069 0.000 0.848 93 V CB 1.521 33.393 31.823 0.080 0.000 0.990 93 V HN 0.626 nan 8.190 nan 0.000 0.430 94 K N 3.225 123.689 120.400 0.107 0.000 2.295 94 K HA 0.161 4.542 4.320 0.102 0.000 0.270 94 K C -0.466 176.268 176.600 0.224 0.000 1.011 94 K CA -0.385 55.990 56.287 0.147 0.000 0.953 94 K CB 1.011 33.570 32.500 0.098 0.000 0.956 94 K HN 0.668 nan 8.250 nan 0.000 0.477 95 W N 3.899 125.259 121.300 0.100 0.000 2.303 95 W HA 0.037 4.758 4.660 0.102 0.000 0.318 95 W C -0.513 176.084 176.519 0.130 0.000 1.362 95 W CA -0.006 57.410 57.345 0.118 0.000 1.234 95 W CB 0.389 29.931 29.460 0.137 0.000 1.248 95 W HN 0.430 nan 8.180 nan 0.000 0.546 96 D N 5.740 125.857 120.400 -0.472 0.000 2.549 96 D HA 0.155 4.856 4.640 0.102 0.000 0.251 96 D C 1.268 177.099 176.300 -0.781 0.000 1.153 96 D CA -0.596 53.068 54.000 -0.561 0.000 0.861 96 D CB 1.237 41.916 40.800 -0.201 0.000 1.207 96 D HN 0.663 nan 8.370 nan 0.000 0.543 97 R N 2.188 122.097 120.500 -0.985 0.000 2.293 97 R HA -0.033 4.368 4.340 0.102 0.000 0.219 97 R C -0.255 175.956 176.300 -0.148 0.000 1.091 97 R CA 0.816 56.580 56.100 -0.560 0.000 1.004 97 R CB 0.104 30.153 30.300 -0.419 0.000 0.865 97 R HN 0.138 nan 8.270 nan 0.000 0.469 98 D N 0.213 120.519 120.400 -0.157 0.000 2.328 98 D HA 0.208 4.909 4.640 0.102 0.000 0.221 98 D C 0.385 176.674 176.300 -0.020 0.000 1.072 98 D CA 0.506 54.472 54.000 -0.057 0.000 0.850 98 D CB 0.342 41.105 40.800 -0.061 0.000 0.922 98 D HN 0.296 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.597 119.600 -0.006 0.000 2.572 99 M HA 0.000 4.541 4.480 0.102 0.000 0.227 99 M CA 0.000 55.323 55.300 0.038 0.000 0.988 99 M CB 0.000 32.616 32.600 0.027 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411