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 3o4l_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PCIVKWDRDM 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 0.000 176.307 176.300 0.011 0.000 1.140 0 M CA 0.000 55.310 55.300 0.016 0.000 0.988 0 M CB 0.000 32.635 32.600 0.058 0.000 1.302 1 I N 2.475 123.025 120.570 -0.034 0.000 2.471 1 I HA 0.412 4.584 4.170 0.004 0.000 0.286 1 I C -0.106 176.024 176.117 0.022 0.000 1.079 1 I CA 0.375 61.636 61.300 -0.065 0.000 1.398 1 I CB 0.437 38.309 38.000 -0.214 0.000 1.403 1 I HN 0.572 nan 8.210 nan 0.000 0.530 2 Q N 7.384 127.232 119.800 0.079 0.000 2.268 2 Q HA 0.726 5.068 4.340 0.004 0.000 0.266 2 Q C -1.441 174.664 176.000 0.175 0.000 1.006 2 Q CA -1.143 54.773 55.803 0.188 0.000 0.824 2 Q CB 2.466 31.315 28.738 0.186 0.000 1.306 2 Q HN 0.565 nan 8.270 nan 0.000 0.424 3 R N 1.246 121.889 120.500 0.238 0.000 2.807 3 R HA 0.604 4.947 4.340 0.004 0.000 0.276 3 R C -0.849 175.570 176.300 0.197 0.000 0.979 3 R CA -0.785 55.425 56.100 0.183 0.000 0.928 3 R CB 1.272 31.657 30.300 0.142 0.000 1.191 3 R HN 0.651 nan 8.270 nan 0.000 0.471 4 T N 3.221 117.851 114.554 0.127 0.000 2.913 4 T HA 0.262 4.615 4.350 0.004 0.000 0.297 4 T C -2.062 172.659 174.700 0.036 0.000 1.029 4 T CA -0.929 61.210 62.100 0.065 0.000 1.104 4 T CB 0.664 69.569 68.868 0.061 0.000 0.964 4 T HN 0.416 nan 8.240 nan 0.000 0.532 5 P HA 0.332 nan 4.420 nan 0.000 0.284 5 P C -0.689 176.621 177.300 0.018 0.000 1.253 5 P CA -0.677 62.422 63.100 -0.002 0.000 0.800 5 P CB 0.899 32.442 31.700 -0.262 0.000 0.961 6 K N 2.630 123.072 120.400 0.069 0.000 2.174 6 K HA 0.549 4.872 4.320 0.004 0.000 0.275 6 K C 0.012 176.647 176.600 0.057 0.000 1.015 6 K CA -0.518 55.806 56.287 0.062 0.000 0.933 6 K CB 0.713 33.261 32.500 0.080 0.000 1.025 6 K HN 0.457 nan 8.250 nan 0.000 0.463 7 I N 2.103 122.718 120.570 0.075 0.000 2.582 7 I HA 0.250 4.422 4.170 0.004 0.000 0.292 7 I C -0.810 175.407 176.117 0.166 0.000 1.066 7 I CA -0.826 60.534 61.300 0.100 0.000 1.053 7 I CB 2.156 40.188 38.000 0.053 0.000 1.241 7 I HN 0.452 nan 8.210 nan 0.000 0.421 8 Q N 4.779 124.734 119.800 0.257 0.000 2.289 8 Q HA 0.592 4.934 4.340 0.004 0.000 0.270 8 Q C -1.537 174.717 176.000 0.423 0.000 1.038 8 Q CA -0.789 55.215 55.803 0.335 0.000 0.812 8 Q CB 3.624 32.578 28.738 0.360 0.000 1.300 8 Q HN 0.381 nan 8.270 nan 0.000 0.427 9 V N 3.250 123.397 119.914 0.390 0.000 2.459 9 V HA 0.692 4.814 4.120 0.004 0.000 0.295 9 V C -0.971 175.422 176.094 0.498 0.000 1.029 9 V CA -0.605 61.875 62.300 0.300 0.000 0.874 9 V CB 0.460 32.438 31.823 0.258 0.000 0.985 9 V HN 0.780 nan 8.190 nan 0.000 0.438 10 Y N 1.352 121.730 120.300 0.130 0.000 2.779 10 Y HA 0.722 5.275 4.550 0.004 0.000 0.340 10 Y C -0.367 175.505 175.900 -0.048 0.000 1.252 10 Y CA -1.200 57.011 58.100 0.185 0.000 1.072 10 Y CB 0.828 39.396 38.460 0.180 0.000 1.343 10 Y HN 0.581 nan 8.280 nan 0.000 0.450 11 S N 0.682 116.506 115.700 0.206 0.000 2.654 11 S HA 0.469 4.942 4.470 0.004 0.000 0.283 11 S C 0.713 175.417 174.600 0.173 0.000 1.180 11 S CA -0.409 57.843 58.200 0.086 0.000 1.021 11 S CB 2.181 65.532 63.200 0.250 0.000 1.018 11 S HN 1.030 nan 8.310 nan 0.000 0.532 12 R N 0.574 121.123 120.500 0.081 0.000 2.066 12 R HA -0.005 4.337 4.340 0.004 0.000 0.232 12 R C 0.157 176.345 176.300 -0.187 0.000 1.131 12 R CA 1.064 57.117 56.100 -0.077 0.000 0.955 12 R CB -0.158 30.039 30.300 -0.172 0.000 0.851 12 R HN 0.785 nan 8.270 nan 0.000 0.432 13 H N -0.233 118.928 119.070 0.153 0.000 2.573 13 H HA 0.332 4.890 4.556 0.004 0.000 0.351 13 H C -2.330 173.081 175.328 0.139 0.000 1.163 13 H CA -2.761 53.359 56.048 0.119 0.000 1.205 13 H CB 1.328 31.143 29.762 0.089 0.000 1.605 13 H HN 0.033 nan 8.280 nan 0.000 0.525 14 P HA -0.049 nan 4.420 nan 0.000 0.261 14 P C -0.400 177.020 177.300 0.201 0.000 1.173 14 P CA 0.207 63.428 63.100 0.201 0.000 0.760 14 P CB 0.229 32.013 31.700 0.140 0.000 0.783 15 A N 3.311 126.282 122.820 0.253 0.000 2.511 15 A HA 0.217 4.540 4.320 0.004 0.000 0.242 15 A C 0.463 178.128 177.584 0.135 0.000 1.069 15 A CA 0.626 52.814 52.037 0.252 0.000 0.763 15 A CB -0.182 19.076 19.000 0.429 0.000 1.001 15 A HN 0.521 nan 8.150 nan 0.000 0.498 16 E N 2.630 122.876 120.200 0.078 0.000 2.565 16 E HA 0.074 4.426 4.350 0.004 0.000 0.343 16 E C -1.221 175.382 176.600 0.005 0.000 0.968 16 E CA -0.635 55.788 56.400 0.038 0.000 0.773 16 E CB 0.252 29.965 29.700 0.022 0.000 1.513 16 E HN 0.741 nan 8.360 nan 0.000 0.384 17 N N 1.019 119.732 118.700 0.021 0.000 2.151 17 N HA -0.042 4.701 4.740 0.004 0.000 0.265 17 N C 1.268 176.766 175.510 -0.020 0.000 1.254 17 N CA 2.129 55.183 53.050 0.007 0.000 0.823 17 N CB 0.311 38.816 38.487 0.029 0.000 1.061 17 N HN 0.841 nan 8.380 nan 0.000 0.472 18 G N 0.351 109.128 108.800 -0.039 0.000 2.205 18 G HA2 -0.348 3.614 3.960 0.004 0.000 0.261 18 G HA3 -0.348 3.614 3.960 0.004 0.000 0.261 18 G C -0.015 174.843 174.900 -0.070 0.000 0.980 18 G CA 1.076 46.149 45.100 -0.045 0.000 0.632 18 G HN 0.832 nan 8.290 nan 0.000 0.533 19 K N 0.681 121.027 120.400 -0.091 0.000 2.265 19 K HA 0.723 5.045 4.320 0.004 0.000 0.267 19 K C 0.241 176.742 176.600 -0.165 0.000 0.994 19 K CA 0.029 56.255 56.287 -0.102 0.000 0.860 19 K CB 1.831 34.286 32.500 -0.076 0.000 1.099 19 K HN 0.349 nan 8.250 nan 0.000 0.448 20 S N 3.140 118.743 115.700 -0.162 0.000 2.558 20 S HA 0.057 4.530 4.470 0.004 0.000 0.293 20 S C -0.228 174.238 174.600 -0.224 0.000 1.292 20 S CA -0.007 58.061 58.200 -0.221 0.000 1.063 20 S CB -0.199 62.899 63.200 -0.171 0.000 0.831 20 S HN 0.861 nan 8.310 nan 0.000 0.499 21 N N 1.776 120.272 118.700 -0.339 0.000 3.439 21 N HA 0.522 5.264 4.740 0.004 0.000 0.313 21 N C -2.110 173.283 175.510 -0.196 0.000 1.598 21 N CA -0.639 52.322 53.050 -0.149 0.000 0.830 21 N CB 0.599 38.975 38.487 -0.185 0.000 1.849 21 N HN 0.517 nan 8.380 nan 0.000 0.598 22 F N 0.659 120.750 119.950 0.235 0.000 2.547 22 F HA 0.504 5.033 4.527 0.003 0.000 0.316 22 F C -0.344 175.498 175.800 0.070 0.000 1.121 22 F CA -0.788 57.345 58.000 0.222 0.000 0.911 22 F CB 1.710 40.754 39.000 0.074 0.000 1.179 22 F HN 0.226 nan 8.300 nan 0.000 0.443 23 L N 4.212 125.314 121.223 -0.201 0.000 2.275 23 L HA 0.499 4.842 4.340 0.004 0.000 0.288 23 L C -0.927 175.717 176.870 -0.376 0.000 1.046 23 L CA -0.273 54.098 54.840 -0.782 0.000 0.805 23 L CB 0.627 41.736 42.059 -1.584 0.000 1.193 23 L HN 0.607 nan 8.230 nan 0.000 0.426 24 N N 3.400 121.819 118.700 -0.468 0.000 2.335 24 N HA 0.629 5.371 4.740 0.004 0.000 0.304 24 N C -1.656 173.641 175.510 -0.355 0.000 1.135 24 N CA -0.717 52.102 53.050 -0.383 0.000 0.817 24 N CB 1.898 39.971 38.487 -0.691 0.000 1.294 24 N HN 0.573 nan 8.380 nan 0.000 0.497 25 c N 2.687 121.255 118.600 -0.054 0.000 2.478 25 c HA 0.377 4.950 4.570 0.004 0.000 0.334 25 c C -1.424 172.837 174.090 0.285 0.000 1.106 25 c CA -0.666 55.710 56.329 0.079 0.000 1.363 25 c CB -1.034 41.501 42.510 0.042 0.000 1.941 25 c HN 0.806 nan 8.230 nan 0.000 0.436 26 Y N 6.892 127.323 120.300 0.218 0.000 2.434 26 Y HA 0.553 5.105 4.550 0.003 0.000 0.341 26 Y C 0.062 176.117 175.900 0.259 0.000 0.965 26 Y CA -0.472 57.801 58.100 0.288 0.000 1.205 26 Y CB 1.020 39.696 38.460 0.362 0.000 1.121 26 Y HN 0.670 nan 8.280 nan 0.000 0.507 27 V N 3.735 123.647 119.914 -0.003 0.000 2.427 27 V HA 0.925 5.047 4.120 0.004 0.000 0.286 27 V C -0.437 175.652 176.094 -0.009 0.000 1.034 27 V CA -0.135 62.147 62.300 -0.030 0.000 0.893 27 V CB 0.808 32.591 31.823 -0.067 0.000 0.982 27 V HN 0.822 nan 8.190 nan 0.000 0.452 28 S N 1.781 117.525 115.700 0.073 0.000 2.625 28 S HA 0.824 5.297 4.470 0.004 0.000 0.271 28 S C 0.554 175.288 174.600 0.223 0.000 1.161 28 S CA -0.053 58.219 58.200 0.120 0.000 0.820 28 S CB 1.152 64.234 63.200 -0.197 0.000 1.137 28 S HN 2.617 nan 8.310 nan 0.000 0.470 29 G N 0.391 109.265 108.800 0.124 0.000 2.160 29 G HA2 -0.179 3.784 3.960 0.004 0.000 0.251 29 G HA3 -0.179 3.784 3.960 0.004 0.000 0.251 29 G C -0.257 174.743 174.900 0.167 0.000 1.008 29 G CA 0.677 45.842 45.100 0.109 0.000 0.724 29 G HN 1.658 nan 8.290 nan 0.000 0.514 30 F N -1.368 118.664 119.950 0.137 0.000 2.497 30 F HA 0.934 5.463 4.527 0.003 0.000 0.331 30 F C 0.047 176.080 175.800 0.389 0.000 1.060 30 F CA -1.866 56.205 58.000 0.118 0.000 0.989 30 F CB 1.581 40.488 39.000 -0.155 0.000 1.245 30 F HN 0.238 nan 8.300 nan 0.000 0.486 31 H N 0.616 119.990 119.070 0.508 0.000 3.153 31 H HA 0.258 4.816 4.556 0.004 0.000 0.323 31 H C -3.092 172.509 175.328 0.456 0.000 1.096 31 H CA -1.254 55.089 56.048 0.492 0.000 1.385 31 H CB 2.746 32.677 29.762 0.281 0.000 2.027 31 H HN 0.494 nan 8.280 nan 0.000 0.499 32 P HA 0.014 nan 4.420 nan 0.000 0.288 32 P C 0.758 178.103 177.300 0.076 0.000 1.291 32 P CA 0.127 63.251 63.100 0.040 0.000 0.766 32 P CB 0.671 32.392 31.700 0.035 0.000 1.242 33 S N -2.591 112.928 115.700 -0.302 0.000 2.436 33 S HA -0.032 4.440 4.470 0.004 0.000 0.228 33 S C 0.439 175.031 174.600 -0.014 0.000 1.014 33 S CA 0.254 58.219 58.200 -0.392 0.000 0.950 33 S CB -0.994 61.666 63.200 -0.898 0.000 0.784 33 S HN 0.312 nan 8.310 nan 0.000 0.504 34 D N 1.752 122.123 120.400 -0.048 0.000 2.487 34 D HA 0.426 5.069 4.640 0.004 0.000 0.243 34 D C -0.423 175.870 176.300 -0.011 0.000 1.154 34 D CA 0.678 54.646 54.000 -0.053 0.000 0.876 34 D CB 0.487 41.233 40.800 -0.090 0.000 1.161 34 D HN 0.440 nan 8.370 nan 0.000 0.478 35 I N 0.841 121.378 120.570 -0.055 0.000 2.753 35 I HA 0.117 4.290 4.170 0.004 0.000 0.291 35 I C -1.317 174.707 176.117 -0.154 0.000 1.425 35 I CA -0.631 60.607 61.300 -0.103 0.000 1.039 35 I CB 1.593 39.383 38.000 -0.349 0.000 1.349 35 I HN 0.151 nan 8.210 nan 0.000 0.430 36 E N 6.230 126.328 120.200 -0.168 0.000 2.151 36 E HA 0.605 4.957 4.350 0.004 0.000 0.275 36 E C -1.430 174.990 176.600 -0.301 0.000 0.936 36 E CA -0.778 55.506 56.400 -0.194 0.000 0.777 36 E CB 2.792 32.414 29.700 -0.130 0.000 1.108 36 E HN 0.262 nan 8.360 nan 0.000 0.401 37 V N 3.277 122.918 119.914 -0.454 0.000 2.524 37 V HA 0.242 4.365 4.120 0.004 0.000 0.297 37 V C -1.179 174.616 176.094 -0.498 0.000 1.035 37 V CA -0.883 61.043 62.300 -0.624 0.000 0.867 37 V CB 1.903 32.974 31.823 -1.254 0.000 1.004 37 V HN 0.670 nan 8.190 nan 0.000 0.426 38 D N 3.837 124.070 120.400 -0.278 0.000 2.481 38 D HA 0.661 5.303 4.640 0.004 0.000 0.244 38 D C -0.669 175.563 176.300 -0.114 0.000 1.057 38 D CA -0.398 53.507 54.000 -0.158 0.000 0.848 38 D CB 2.296 43.038 40.800 -0.097 0.000 1.388 38 D HN 0.350 nan 8.370 nan 0.000 0.475 39 L N 2.145 123.329 121.223 -0.065 0.000 2.264 39 L HA 0.414 4.757 4.340 0.004 0.000 0.289 39 L C -0.990 175.880 176.870 0.000 0.000 1.044 39 L CA -0.902 53.915 54.840 -0.038 0.000 0.807 39 L CB 0.520 42.549 42.059 -0.050 0.000 1.192 39 L HN 0.122 nan 8.230 nan 0.000 0.425 40 L N 4.325 125.561 121.223 0.022 0.000 2.322 40 L HA 0.448 4.790 4.340 0.004 0.000 0.279 40 L C -0.025 176.867 176.870 0.036 0.000 1.036 40 L CA -0.180 54.672 54.840 0.021 0.000 0.807 40 L CB 1.344 43.407 42.059 0.006 0.000 1.226 40 L HN 0.437 nan 8.230 nan 0.000 0.433 41 K N 2.878 123.253 120.400 -0.042 0.000 2.483 41 K HA 0.331 4.654 4.320 0.004 0.000 0.256 41 K C -0.327 176.152 176.600 -0.202 0.000 0.961 41 K CA -0.410 55.729 56.287 -0.246 0.000 0.873 41 K CB 0.468 32.871 32.500 -0.162 0.000 1.107 41 K HN 0.575 nan 8.250 nan 0.000 0.432 42 N N 3.206 121.767 118.700 -0.232 0.000 2.721 42 N HA -0.236 4.507 4.740 0.004 0.000 0.249 42 N C 0.591 176.060 175.510 -0.069 0.000 1.072 42 N CA 1.612 54.586 53.050 -0.126 0.000 0.710 42 N CB -1.159 37.259 38.487 -0.115 0.000 0.993 42 N HN 1.112 nan 8.380 nan 0.000 0.547 43 G N -1.376 107.392 108.800 -0.053 0.000 2.317 43 G HA2 -0.318 3.645 3.960 0.004 0.000 0.227 43 G HA3 -0.318 3.645 3.960 0.004 0.000 0.227 43 G C 0.078 174.962 174.900 -0.026 0.000 1.042 43 G CA 0.512 45.595 45.100 -0.030 0.000 0.623 43 G HN 0.520 nan 8.290 nan 0.000 0.509 44 E N 0.301 120.482 120.200 -0.032 0.000 2.376 44 E HA 0.488 4.840 4.350 0.004 0.000 0.254 44 E C 0.493 177.083 176.600 -0.015 0.000 1.213 44 E CA -0.687 55.700 56.400 -0.022 0.000 0.945 44 E CB 0.683 30.372 29.700 -0.019 0.000 1.057 44 E HN 0.363 nan 8.360 nan 0.000 0.479 45 R N 1.480 121.974 120.500 -0.010 0.000 2.265 45 R HA 0.273 4.615 4.340 0.004 0.000 0.319 45 R C -0.628 175.676 176.300 0.005 0.000 1.006 45 R CA -0.423 55.673 56.100 -0.006 0.000 0.880 45 R CB 0.377 30.670 30.300 -0.012 0.000 1.077 45 R HN 0.426 nan 8.270 nan 0.000 0.454 46 I N 4.474 125.053 120.570 0.014 0.000 2.471 46 I HA -0.019 4.153 4.170 0.004 0.000 0.286 46 I C 0.929 177.057 176.117 0.018 0.000 1.079 46 I CA 0.338 61.654 61.300 0.027 0.000 1.398 46 I CB 1.373 39.395 38.000 0.038 0.000 1.403 46 I HN 0.773 nan 8.210 nan 0.000 0.530 47 E N 4.159 124.372 120.200 0.020 0.000 2.442 47 E HA -0.004 4.349 4.350 0.004 0.000 0.195 47 E C 0.082 176.693 176.600 0.018 0.000 1.030 47 E CA 0.702 57.112 56.400 0.017 0.000 0.869 47 E CB 0.293 30.002 29.700 0.014 0.000 0.857 47 E HN 0.394 nan 8.360 nan 0.000 0.505 48 K N 0.931 121.341 120.400 0.018 0.000 2.954 48 K HA 0.241 4.563 4.320 0.004 0.000 0.171 48 K C -1.438 175.159 176.600 -0.004 0.000 1.079 48 K CA -0.211 56.082 56.287 0.010 0.000 0.908 48 K CB 1.708 34.214 32.500 0.011 0.000 1.142 48 K HN -0.156 nan 8.250 nan 0.000 0.613 49 V N 1.794 121.709 119.914 0.002 0.000 2.465 49 V HA 0.218 4.340 4.120 0.004 0.000 0.279 49 V C 0.312 176.357 176.094 -0.082 0.000 1.045 49 V CA -0.519 61.767 62.300 -0.023 0.000 0.938 49 V CB 1.327 33.187 31.823 0.062 0.000 0.986 49 V HN 0.485 nan 8.190 nan 0.000 0.467 50 E N 4.292 124.293 120.200 -0.331 0.000 2.254 50 E HA 0.607 4.960 4.350 0.004 0.000 0.261 50 E C -0.852 175.332 176.600 -0.695 0.000 1.051 50 E CA -0.658 55.416 56.400 -0.542 0.000 0.902 50 E CB 1.580 30.846 29.700 -0.724 0.000 1.168 50 E HN 0.899 nan 8.360 nan 0.000 0.423 51 H N -2.125 116.584 119.070 -0.602 0.000 3.017 51 H HA 0.326 4.884 4.556 0.004 0.000 0.346 51 H C -0.796 174.418 175.328 -0.189 0.000 1.286 51 H CA -0.950 54.758 56.048 -0.567 0.000 1.120 51 H CB 0.834 29.867 29.762 -1.215 0.000 1.860 51 H HN 0.559 nan 8.280 nan 0.000 0.542 52 S N 0.501 116.257 115.700 0.094 0.000 2.641 52 S HA 0.125 4.597 4.470 0.004 0.000 0.261 52 S C -0.183 174.479 174.600 0.102 0.000 1.257 52 S CA -0.684 57.584 58.200 0.114 0.000 0.983 52 S CB 0.564 63.874 63.200 0.184 0.000 0.990 52 S HN 0.581 nan 8.310 nan 0.000 0.572 53 D N 0.935 121.374 120.400 0.065 0.000 2.264 53 D HA 0.254 4.896 4.640 0.004 0.000 0.250 53 D C -0.087 176.236 176.300 0.039 0.000 1.113 53 D CA -0.352 53.680 54.000 0.054 0.000 0.871 53 D CB 0.897 41.710 40.800 0.022 0.000 1.167 53 D HN 0.432 nan 8.370 nan 0.000 0.447 54 L N 2.343 123.594 121.223 0.047 0.000 2.601 54 L HA 0.035 4.377 4.340 0.004 0.000 0.277 54 L C 0.319 177.186 176.870 -0.004 0.000 1.219 54 L CA 1.067 55.921 54.840 0.022 0.000 0.915 54 L CB 0.197 42.269 42.059 0.022 0.000 1.160 54 L HN 0.309 nan 8.230 nan 0.000 0.494 55 S N 3.596 119.200 115.700 -0.161 0.000 2.776 55 S HA 0.888 5.360 4.470 0.004 0.000 0.292 55 S C -1.201 173.206 174.600 -0.322 0.000 1.187 55 S CA -0.393 57.619 58.200 -0.313 0.000 0.834 55 S CB 0.897 63.806 63.200 -0.486 0.000 1.199 55 S HN 0.518 nan 8.310 nan 0.000 0.514 56 F N -0.827 118.953 119.950 -0.284 0.000 2.686 56 F HA 0.811 5.340 4.527 0.003 0.000 0.311 56 F C -0.179 175.662 175.800 0.069 0.000 1.128 56 F CA -0.961 56.936 58.000 -0.171 0.000 0.946 56 F CB 0.813 39.624 39.000 -0.316 0.000 1.336 56 F HN 0.404 nan 8.300 nan 0.000 0.457 57 S N 0.459 116.338 115.700 0.298 0.000 2.652 57 S HA 0.247 4.719 4.470 0.004 0.000 0.267 57 S C 1.144 175.716 174.600 -0.045 0.000 1.201 57 S CA -0.494 57.779 58.200 0.122 0.000 0.996 57 S CB 1.156 64.404 63.200 0.080 0.000 1.054 57 S HN 0.816 nan 8.310 nan 0.000 0.561 58 K N 0.843 121.163 120.400 -0.133 0.000 2.032 58 K HA -0.156 4.167 4.320 0.004 0.000 0.209 58 K C 0.202 176.545 176.600 -0.429 0.000 1.048 58 K CA 1.709 57.837 56.287 -0.264 0.000 0.927 58 K CB -0.519 31.879 32.500 -0.170 0.000 0.712 58 K HN 0.758 nan 8.250 nan 0.000 0.441 59 D N -1.265 118.981 120.400 -0.255 0.000 2.368 59 D HA -0.099 4.544 4.640 0.004 0.000 0.240 59 D C -0.231 175.891 176.300 -0.298 0.000 1.169 59 D CA -0.145 53.715 54.000 -0.235 0.000 0.906 59 D CB 0.120 40.879 40.800 -0.068 0.000 1.187 59 D HN 0.214 nan 8.370 nan 0.000 0.435 60 W N 0.695 121.919 121.300 -0.127 0.000 3.391 60 W HA 0.130 4.792 4.660 0.004 0.000 0.275 60 W C 1.063 177.340 176.519 -0.404 0.000 1.318 60 W CA -0.450 56.717 57.345 -0.296 0.000 1.665 60 W CB -0.533 28.695 29.460 -0.388 0.000 1.078 60 W HN 0.246 nan 8.180 nan 0.000 0.732 61 S N 0.623 116.276 115.700 -0.079 0.000 2.568 61 S HA 0.213 4.685 4.470 0.004 0.000 0.282 61 S C -0.087 174.383 174.600 -0.217 0.000 1.338 61 S CA -0.467 57.671 58.200 -0.103 0.000 1.045 61 S CB 0.350 63.551 63.200 0.002 0.000 0.873 61 S HN 0.035 nan 8.310 nan 0.000 0.516 62 F N 3.149 122.952 119.950 -0.245 0.000 2.408 62 F HA 0.620 5.149 4.527 0.003 0.000 0.325 62 F C -0.018 175.490 175.800 -0.486 0.000 1.082 62 F CA -0.475 57.233 58.000 -0.487 0.000 1.032 62 F CB 1.163 39.604 39.000 -0.932 0.000 1.259 62 F HN 0.662 nan 8.300 nan 0.000 0.503 63 Y N -0.502 119.786 120.300 -0.022 0.000 2.521 63 Y HA 0.792 5.344 4.550 0.004 0.000 0.332 63 Y C -2.198 173.834 175.900 0.219 0.000 1.121 63 Y CA -1.764 56.376 58.100 0.067 0.000 1.037 63 Y CB 0.862 39.328 38.460 0.008 0.000 1.330 63 Y HN 0.512 nan 8.280 nan 0.000 0.452 64 L N 3.487 124.970 121.223 0.433 0.000 2.415 64 L HA 0.634 4.976 4.340 0.004 0.000 0.256 64 L C -1.754 175.389 176.870 0.454 0.000 1.010 64 L CA -1.212 53.860 54.840 0.387 0.000 0.826 64 L CB 2.687 44.949 42.059 0.340 0.000 1.405 64 L HN 0.746 nan 8.230 nan 0.000 0.410 65 L N 1.447 122.921 121.223 0.419 0.000 2.343 65 L HA 0.537 4.879 4.340 0.004 0.000 0.278 65 L C -1.477 175.608 176.870 0.359 0.000 0.996 65 L CA 0.013 55.136 54.840 0.472 0.000 0.831 65 L CB 1.040 43.350 42.059 0.418 0.000 1.232 65 L HN 0.254 nan 8.230 nan 0.000 0.413 66 Y N 5.350 125.813 120.300 0.272 0.000 2.334 66 Y HA 0.639 5.191 4.550 0.004 0.000 0.328 66 Y C -0.531 175.474 175.900 0.175 0.000 1.130 66 Y CA -0.015 58.180 58.100 0.158 0.000 1.163 66 Y CB 1.412 39.899 38.460 0.045 0.000 1.207 66 Y HN 0.598 nan 8.280 nan 0.000 0.471 67 Y N -0.987 119.381 120.300 0.113 0.000 2.624 67 Y HA 0.718 5.270 4.550 0.004 0.000 0.334 67 Y C -1.050 174.905 175.900 0.091 0.000 1.155 67 Y CA -1.325 56.798 58.100 0.039 0.000 1.046 67 Y CB 1.693 40.150 38.460 -0.004 0.000 1.316 67 Y HN 0.522 nan 8.280 nan 0.000 0.457 68 T N 1.195 115.891 114.554 0.237 0.000 2.982 68 T HA 0.233 4.585 4.350 0.004 0.000 0.321 68 T C -1.773 173.048 174.700 0.200 0.000 1.229 68 T CA -0.684 61.532 62.100 0.192 0.000 1.044 68 T CB 1.538 70.416 68.868 0.016 0.000 1.184 68 T HN 0.942 nan 8.240 nan 0.000 0.477 69 E N 3.767 124.000 120.200 0.056 0.000 2.376 69 E HA 0.406 4.759 4.350 0.004 0.000 0.266 69 E C -1.060 175.484 176.600 -0.093 0.000 1.009 69 E CA -0.049 56.065 56.400 -0.476 0.000 0.902 69 E CB 0.220 29.598 29.700 -0.537 0.000 0.972 69 E HN 0.510 nan 8.360 nan 0.000 0.439 70 F N 0.268 119.972 119.950 -0.409 0.000 2.693 70 F HA 0.441 4.970 4.527 0.004 0.000 0.309 70 F C -1.360 174.301 175.800 -0.232 0.000 1.129 70 F CA -1.169 56.669 58.000 -0.270 0.000 0.948 70 F CB 1.202 39.994 39.000 -0.347 0.000 1.315 70 F HN 0.029 nan 8.300 nan 0.000 0.447 71 T N 4.210 118.569 114.554 -0.325 0.000 2.947 71 T HA 0.412 4.764 4.350 0.004 0.000 0.337 71 T C -2.822 171.698 174.700 -0.301 0.000 1.139 71 T CA -1.167 60.703 62.100 -0.383 0.000 0.992 71 T CB 0.727 69.506 68.868 -0.148 0.000 1.043 71 T HN 0.435 nan 8.240 nan 0.000 0.498 72 P HA 0.183 nan 4.420 nan 0.000 0.276 72 P C 0.318 177.678 177.300 0.101 0.000 1.253 72 P CA -0.157 62.907 63.100 -0.059 0.000 0.766 72 P CB 0.620 32.288 31.700 -0.053 0.000 0.845 73 T N -0.075 114.608 114.554 0.215 0.000 2.898 73 T HA 0.258 4.610 4.350 0.004 0.000 0.283 73 T C 0.989 175.785 174.700 0.160 0.000 1.059 73 T CA -0.230 61.955 62.100 0.141 0.000 0.958 73 T CB 0.828 69.765 68.868 0.114 0.000 1.594 73 T HN 0.233 nan 8.240 nan 0.000 0.598 74 E N 0.259 120.522 120.200 0.104 0.000 2.102 74 E HA -0.016 4.337 4.350 0.004 0.000 0.190 74 E C 2.001 178.650 176.600 0.082 0.000 0.971 74 E CA 0.800 57.249 56.400 0.082 0.000 0.821 74 E CB -0.117 29.611 29.700 0.048 0.000 0.777 74 E HN 0.770 nan 8.360 nan 0.000 0.460 75 K N 0.534 120.977 120.400 0.071 0.000 2.418 75 K HA -0.007 4.315 4.320 0.004 0.000 0.195 75 K C -0.429 176.202 176.600 0.051 0.000 1.035 75 K CA 0.190 56.506 56.287 0.049 0.000 1.003 75 K CB 0.043 32.562 32.500 0.032 0.000 0.793 75 K HN -0.169 nan 8.250 nan 0.000 0.494 76 D N 3.165 123.625 120.400 0.100 0.000 2.371 76 D HA 0.097 4.739 4.640 0.004 0.000 0.256 76 D C -0.760 175.586 176.300 0.078 0.000 1.193 76 D CA 0.340 54.372 54.000 0.054 0.000 0.881 76 D CB 1.002 41.934 40.800 0.219 0.000 1.143 76 D HN 0.198 nan 8.370 nan 0.000 0.473 77 E N 1.955 122.094 120.200 -0.102 0.000 2.133 77 E HA 0.328 4.680 4.350 0.004 0.000 0.274 77 E C -0.732 175.790 176.600 -0.131 0.000 0.930 77 E CA -0.633 55.772 56.400 0.008 0.000 0.770 77 E CB 1.204 30.903 29.700 -0.002 0.000 1.104 77 E HN 0.355 nan 8.360 nan 0.000 0.403 78 Y N 0.976 121.439 120.300 0.271 0.000 2.509 78 Y HA 0.738 5.290 4.550 0.003 0.000 0.341 78 Y C 0.182 176.188 175.900 0.177 0.000 1.038 78 Y CA -0.788 57.422 58.100 0.184 0.000 1.089 78 Y CB 2.178 40.709 38.460 0.120 0.000 1.241 78 Y HN 0.589 nan 8.280 nan 0.000 0.468 79 A N 0.384 123.344 122.820 0.233 0.000 2.599 79 A HA 0.665 4.988 4.320 0.004 0.000 0.290 79 A C -1.945 175.684 177.584 0.075 0.000 1.101 79 A CA -0.740 51.390 52.037 0.154 0.000 0.674 79 A CB 1.127 20.189 19.000 0.103 0.000 1.277 79 A HN 0.825 nan 8.150 nan 0.000 0.419 80 c N 0.927 119.558 118.600 0.051 0.000 2.369 80 c HA 0.802 5.375 4.570 0.004 0.000 0.322 80 c C -0.063 174.013 174.090 -0.024 0.000 1.258 80 c CA -0.499 55.827 56.329 -0.005 0.000 1.487 80 c CB 0.302 42.809 42.510 -0.004 0.000 2.165 80 c HN 0.848 nan 8.230 nan 0.000 0.483 81 R N 5.083 125.546 120.500 -0.061 0.000 2.295 81 R HA 0.739 5.082 4.340 0.004 0.000 0.324 81 R C -1.588 174.644 176.300 -0.114 0.000 0.968 81 R CA -0.250 55.810 56.100 -0.067 0.000 0.837 81 R CB 1.227 31.492 30.300 -0.059 0.000 1.133 81 R HN 0.666 nan 8.270 nan 0.000 0.450 82 V N 4.232 124.085 119.914 -0.101 0.000 2.604 82 V HA 0.413 4.536 4.120 0.004 0.000 0.305 82 V C -0.567 175.469 176.094 -0.096 0.000 1.043 82 V CA -0.962 61.255 62.300 -0.137 0.000 0.888 82 V CB 1.910 33.644 31.823 -0.148 0.000 0.995 82 V HN 0.748 nan 8.190 nan 0.000 0.429 83 N N 1.959 120.600 118.700 -0.099 0.000 2.225 83 N HA 0.646 5.388 4.740 0.004 0.000 0.298 83 N C -1.317 174.198 175.510 0.008 0.000 1.076 83 N CA -0.462 52.561 53.050 -0.045 0.000 0.792 83 N CB 2.134 40.589 38.487 -0.054 0.000 1.498 83 N HN 0.947 nan 8.380 nan 0.000 0.474 84 H N 0.296 119.308 119.070 -0.097 0.000 3.003 84 H HA 0.245 4.804 4.556 0.004 0.000 0.327 84 H C 0.054 175.359 175.328 -0.038 0.000 1.353 84 H CA -0.563 55.433 56.048 -0.088 0.000 1.142 84 H CB 0.716 30.413 29.762 -0.109 0.000 1.864 84 H HN 0.132 nan 8.280 nan 0.000 0.529 85 V N 1.790 121.423 119.914 -0.468 0.000 2.469 85 V HA -0.191 3.932 4.120 0.004 0.000 0.251 85 V C 1.395 177.472 176.094 -0.028 0.000 1.064 85 V CA 2.969 65.128 62.300 -0.235 0.000 1.066 85 V CB -0.666 30.986 31.823 -0.285 0.000 0.667 85 V HN 0.952 nan 8.190 nan 0.000 0.461 86 T N 1.050 115.700 114.554 0.159 0.000 2.915 86 T HA 0.080 4.432 4.350 0.004 0.000 0.269 86 T C 0.631 175.402 174.700 0.120 0.000 1.071 86 T CA 0.502 62.721 62.100 0.199 0.000 1.132 86 T CB -0.174 68.880 68.868 0.309 0.000 0.878 86 T HN 0.147 nan 8.240 nan 0.000 0.479 87 L N 2.558 123.848 121.223 0.113 0.000 2.264 87 L HA 0.347 4.690 4.340 0.004 0.000 0.289 87 L C 1.715 178.603 176.870 0.030 0.000 1.044 87 L CA -0.022 54.854 54.840 0.059 0.000 0.807 87 L CB 0.849 42.937 42.059 0.048 0.000 1.192 87 L HN 0.216 nan 8.230 nan 0.000 0.425 88 S N 3.535 119.248 115.700 0.021 0.000 2.354 88 S HA -0.128 4.344 4.470 0.004 0.000 0.219 88 S C 0.787 175.388 174.600 0.003 0.000 1.035 88 S CA 0.545 58.751 58.200 0.009 0.000 1.037 88 S CB -0.037 63.168 63.200 0.009 0.000 0.956 88 S HN 0.644 nan 8.310 nan 0.000 0.428 89 Q N 1.944 121.746 119.800 0.003 0.000 2.204 89 Q HA 0.629 4.971 4.340 0.004 0.000 0.254 89 Q C -2.863 173.135 176.000 -0.005 0.000 0.981 89 Q CA -2.321 53.480 55.803 -0.003 0.000 0.897 89 Q CB 0.481 29.218 28.738 -0.002 0.000 1.273 89 Q HN 0.201 nan 8.270 nan 0.000 0.464 90 P HA 0.045 nan 4.420 nan 0.000 0.268 90 P C -0.914 176.376 177.300 -0.016 0.000 1.204 90 P CA -0.195 62.893 63.100 -0.020 0.000 0.768 90 P CB 0.485 32.168 31.700 -0.028 0.000 0.842 91 C N 6.108 125.397 119.300 -0.020 0.000 2.307 91 C HA 0.523 4.985 4.460 0.004 0.000 0.340 91 C C -0.263 174.719 174.990 -0.013 0.000 1.275 91 C CA -0.548 58.463 59.018 -0.011 0.000 1.811 91 C CB -1.147 26.587 27.740 -0.009 0.000 2.372 91 C HN 0.394 nan 8.230 nan 0.000 0.531 92 I N 6.328 126.899 120.570 0.001 0.000 2.525 92 I HA 0.555 4.727 4.170 0.004 0.000 0.301 92 I C -0.231 175.902 176.117 0.028 0.000 0.992 92 I CA -0.601 60.704 61.300 0.009 0.000 1.162 92 I CB 1.611 39.618 38.000 0.011 0.000 1.332 92 I HN 0.359 nan 8.210 nan 0.000 0.458 93 V N 5.459 125.400 119.914 0.045 0.000 2.509 93 V HA 0.269 4.391 4.120 0.004 0.000 0.289 93 V C 0.075 176.235 176.094 0.110 0.000 1.026 93 V CA -1.086 61.258 62.300 0.074 0.000 0.872 93 V CB 1.637 33.511 31.823 0.084 0.000 1.017 93 V HN 0.652 nan 8.190 nan 0.000 0.436 94 K N 2.782 123.248 120.400 0.110 0.000 2.355 94 K HA 0.139 4.461 4.320 0.004 0.000 0.270 94 K C -0.427 176.310 176.600 0.228 0.000 1.003 94 K CA -0.307 56.070 56.287 0.149 0.000 0.957 94 K CB 1.124 33.681 32.500 0.095 0.000 0.939 94 K HN 0.672 nan 8.250 nan 0.000 0.482 95 W N 4.207 125.565 121.300 0.096 0.000 2.388 95 W HA 0.093 4.756 4.660 0.005 0.000 0.308 95 W C -0.719 175.871 176.519 0.118 0.000 1.263 95 W CA -0.404 57.008 57.345 0.111 0.000 1.286 95 W CB 0.386 29.916 29.460 0.118 0.000 1.294 95 W HN 0.428 nan 8.180 nan 0.000 0.493 96 D N 5.018 125.256 120.400 -0.270 0.000 2.308 96 D HA 0.245 4.888 4.640 0.004 0.000 0.242 96 D C 1.081 177.061 176.300 -0.533 0.000 1.059 96 D CA -0.449 53.313 54.000 -0.397 0.000 0.830 96 D CB 1.317 42.042 40.800 -0.124 0.000 1.161 96 D HN 0.599 nan 8.370 nan 0.000 0.494 97 R N 2.034 122.134 120.500 -0.668 0.000 2.303 97 R HA -0.100 4.242 4.340 0.004 0.000 0.225 97 R C 0.228 176.482 176.300 -0.077 0.000 1.114 97 R CA 0.812 56.699 56.100 -0.356 0.000 1.007 97 R CB 0.234 30.356 30.300 -0.296 0.000 0.861 97 R HN 0.304 nan 8.270 nan 0.000 0.471 98 D N -0.666 119.685 120.400 -0.083 0.000 2.563 98 D HA 0.090 4.732 4.640 0.004 0.000 0.237 98 D C -0.243 176.058 176.300 0.003 0.000 1.282 98 D CA -0.147 53.843 54.000 -0.017 0.000 0.816 98 D CB 0.356 41.139 40.800 -0.028 0.000 1.066 98 D HN -0.142 nan 8.370 nan 0.000 0.501 99 M N 0.000 119.611 119.600 0.018 0.000 2.572 99 M HA 0.000 4.482 4.480 0.004 0.000 0.227 99 M CA 0.000 55.329 55.300 0.048 0.000 0.988 99 M CB 0.000 32.634 32.600 0.057 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411