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 3lzq_1_A DATA FIRST_RESID 2 DATA SEQUENCE GEVPIGDPKE LNGMEIAAVY LQPIEMEPRG IDLAASLADI HLEADIHALK DATA SEQUENCE NNPNGFPEGF WMPYLTIAYE LKNTDTGAIK RGTLMPMVAD DGPHYGANIA DATA SEQUENCE MEKDKKGGFG VGNYELTFYI SNPEKQGFGR HVDEETGVGK WFEPFKVDYK DATA SEQUENCE FKYTGTP 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.840 174.900 -0.100 0.000 0.946 2 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 3 E N 0.337 120.462 120.200 -0.125 0.000 2.145 3 E HA 0.517 4.866 4.350 -0.001 0.000 0.270 3 E C 0.003 176.453 176.600 -0.250 0.000 0.906 3 E CA -0.657 55.634 56.400 -0.182 0.000 0.761 3 E CB 2.698 32.312 29.700 -0.143 0.000 1.116 3 E HN 0.109 nan 8.360 nan 0.000 0.408 4 V N 5.526 125.174 119.914 -0.444 0.000 2.427 4 V HA 0.245 4.364 4.120 -0.001 0.000 0.268 4 V C -2.075 173.768 176.094 -0.418 0.000 1.046 4 V CA -1.835 60.142 62.300 -0.538 0.000 0.970 4 V CB 0.525 31.705 31.823 -1.072 0.000 1.001 4 V HN 0.575 nan 8.190 nan 0.000 0.476 5 P HA 0.295 nan 4.420 nan 0.000 0.271 5 P C -0.512 176.688 177.300 -0.166 0.000 1.216 5 P CA -0.034 62.968 63.100 -0.162 0.000 0.776 5 P CB 0.621 32.275 31.700 -0.077 0.000 0.881 6 I N 2.379 122.807 120.570 -0.237 0.000 2.359 6 I HA 0.398 4.568 4.170 -0.001 0.000 0.284 6 I C 1.151 177.216 176.117 -0.087 0.000 1.018 6 I CA 0.071 61.180 61.300 -0.320 0.000 1.173 6 I CB 0.446 38.012 38.000 -0.724 0.000 1.326 6 I HN 0.615 nan 8.210 nan 0.000 0.462 7 G N 6.172 115.048 108.800 0.126 0.000 2.564 7 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.273 7 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.273 7 G C -0.625 174.390 174.900 0.192 0.000 1.242 7 G CA -0.389 44.847 45.100 0.227 0.000 0.951 7 G HN 0.541 nan 8.290 nan 0.000 0.564 8 D N 2.362 122.902 120.400 0.232 0.000 2.248 8 D HA 0.571 5.211 4.640 -0.001 0.000 0.246 8 D C -1.935 174.505 176.300 0.232 0.000 1.027 8 D CA -0.860 53.236 54.000 0.161 0.000 0.853 8 D CB 1.662 42.514 40.800 0.086 0.000 1.243 8 D HN 0.339 nan 8.370 nan 0.000 0.462 9 P HA 0.077 nan 4.420 nan 0.000 0.272 9 P C -0.610 176.770 177.300 0.132 0.000 1.223 9 P CA -0.375 62.852 63.100 0.212 0.000 0.784 9 P CB 1.013 32.798 31.700 0.141 0.000 0.923 10 K N 1.854 122.333 120.400 0.133 0.000 2.259 10 K HA 0.459 4.778 4.320 -0.001 0.000 0.252 10 K C -0.155 176.477 176.600 0.053 0.000 0.936 10 K CA -0.660 55.654 56.287 0.046 0.000 0.810 10 K CB 2.031 34.523 32.500 -0.014 0.000 1.143 10 K HN 0.456 nan 8.250 nan 0.000 0.427 11 E N 3.271 123.478 120.200 0.012 0.000 2.155 11 E HA 0.520 4.869 4.350 -0.001 0.000 0.264 11 E C -0.413 176.154 176.600 -0.056 0.000 0.886 11 E CA -0.693 55.707 56.400 0.000 0.000 0.752 11 E CB 1.422 31.129 29.700 0.012 0.000 1.133 11 E HN 0.502 nan 8.360 nan 0.000 0.414 12 L N 0.017 121.179 121.223 -0.103 0.000 2.710 12 L HA 0.536 4.875 4.340 -0.001 0.000 0.260 12 L C -0.804 175.901 176.870 -0.274 0.000 0.993 12 L CA -1.251 53.468 54.840 -0.202 0.000 0.877 12 L CB 1.529 43.406 42.059 -0.304 0.000 1.461 12 L HN 0.279 nan 8.230 nan 0.000 0.413 13 N N 1.210 119.755 118.700 -0.258 0.000 2.716 13 N HA -0.212 4.527 4.740 -0.001 0.000 0.250 13 N C 0.998 176.495 175.510 -0.021 0.000 1.033 13 N CA 1.758 54.703 53.050 -0.174 0.000 0.727 13 N CB -1.188 37.020 38.487 -0.465 0.000 0.950 13 N HN 1.475 nan 8.380 nan 0.000 0.541 14 G N -1.727 107.066 108.800 -0.013 0.000 2.148 14 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.254 14 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.254 14 G C -0.006 174.926 174.900 0.053 0.000 0.981 14 G CA 0.814 45.938 45.100 0.039 0.000 0.670 14 G HN 0.467 nan 8.290 nan 0.000 0.528 15 M N -0.202 119.407 119.600 0.015 0.000 2.457 15 M HA 0.451 4.931 4.480 -0.001 0.000 0.300 15 M C -0.315 176.017 176.300 0.054 0.000 1.141 15 M CA -0.694 54.630 55.300 0.040 0.000 0.901 15 M CB 2.476 35.080 32.600 0.006 0.000 1.687 15 M HN 0.207 nan 8.290 nan 0.000 0.449 16 E N 3.355 123.621 120.200 0.110 0.000 2.227 16 E HA 0.534 4.884 4.350 -0.001 0.000 0.282 16 E C -1.582 175.120 176.600 0.171 0.000 1.015 16 E CA -0.350 56.131 56.400 0.134 0.000 0.823 16 E CB 1.007 30.802 29.700 0.158 0.000 1.081 16 E HN 0.617 nan 8.360 nan 0.000 0.396 17 I N 3.945 124.629 120.570 0.190 0.000 2.448 17 I HA 0.459 4.628 4.170 -0.001 0.000 0.281 17 I C -0.474 175.843 176.117 0.332 0.000 1.027 17 I CA -0.607 60.849 61.300 0.260 0.000 1.111 17 I CB 1.545 39.723 38.000 0.297 0.000 1.236 17 I HN 0.488 nan 8.210 nan 0.000 0.452 18 A N 4.756 127.736 122.820 0.268 0.000 2.384 18 A HA 0.991 5.311 4.320 -0.001 0.000 0.312 18 A C -0.842 176.773 177.584 0.051 0.000 1.113 18 A CA -0.599 51.540 52.037 0.169 0.000 0.779 18 A CB 1.857 20.930 19.000 0.123 0.000 1.307 18 A HN 0.746 nan 8.150 nan 0.000 0.436 19 A N 0.141 122.830 122.820 -0.219 0.000 2.401 19 A HA 0.835 5.154 4.320 -0.001 0.000 0.310 19 A C -0.444 176.988 177.584 -0.254 0.000 1.075 19 A CA -0.050 51.823 52.037 -0.273 0.000 0.746 19 A CB 1.312 19.880 19.000 -0.720 0.000 1.277 19 A HN 2.331 nan 8.150 nan 0.000 0.425 20 V N -0.714 119.085 119.914 -0.192 0.000 3.147 20 V HA 0.903 5.023 4.120 -0.001 0.000 0.306 20 V C -1.120 174.889 176.094 -0.142 0.000 1.209 20 V CA -0.921 61.257 62.300 -0.203 0.000 1.023 20 V CB 1.241 32.962 31.823 -0.169 0.000 1.059 20 V HN 1.558 nan 8.190 nan 0.000 0.435 21 Y N 2.905 123.077 120.300 -0.213 0.000 2.536 21 Y HA 0.931 5.480 4.550 -0.001 0.000 0.347 21 Y C -0.887 174.970 175.900 -0.073 0.000 1.000 21 Y CA -1.142 56.863 58.100 -0.158 0.000 1.051 21 Y CB 1.782 40.137 38.460 -0.175 0.000 1.259 21 Y HN 1.015 nan 8.280 nan 0.000 0.468 22 L N 0.167 121.487 121.223 0.162 0.000 2.223 22 L HA 0.615 4.954 4.340 -0.001 0.000 0.243 22 L C -0.580 176.405 176.870 0.192 0.000 1.105 22 L CA -1.604 53.294 54.840 0.097 0.000 0.943 22 L CB 1.233 43.298 42.059 0.009 0.000 1.542 22 L HN 0.803 nan 8.230 nan 0.000 0.437 23 Q N -0.427 119.441 119.800 0.115 0.000 2.454 23 Q HA 0.381 4.721 4.340 -0.001 0.000 0.247 23 Q C -2.638 173.412 176.000 0.082 0.000 1.028 23 Q CA -1.388 54.475 55.803 0.100 0.000 0.910 23 Q CB -0.107 28.662 28.738 0.051 0.000 1.276 23 Q HN 0.410 nan 8.270 nan 0.000 0.489 24 P HA 0.075 nan 4.420 nan 0.000 0.269 24 P C -0.700 176.576 177.300 -0.040 0.000 1.209 24 P CA -0.023 63.102 63.100 0.041 0.000 0.776 24 P CB 0.386 32.107 31.700 0.035 0.000 0.876 25 I N -1.914 118.574 120.570 -0.135 0.000 3.067 25 I HA 0.574 4.744 4.170 -0.001 0.000 0.312 25 I C -0.501 175.529 176.117 -0.144 0.000 1.073 25 I CA -0.772 60.405 61.300 -0.205 0.000 1.016 25 I CB 1.477 39.227 38.000 -0.417 0.000 1.227 25 I HN 0.080 nan 8.210 nan 0.000 0.456 26 E N 3.630 123.760 120.200 -0.116 0.000 2.133 26 E HA 0.405 4.754 4.350 -0.001 0.000 0.274 26 E C -1.296 175.256 176.600 -0.081 0.000 0.930 26 E CA -0.435 55.919 56.400 -0.076 0.000 0.770 26 E CB 2.003 31.671 29.700 -0.053 0.000 1.104 26 E HN 0.687 nan 8.360 nan 0.000 0.403 27 M N 2.599 122.163 119.600 -0.061 0.000 2.364 27 M HA 0.280 4.760 4.480 -0.001 0.000 0.334 27 M C -0.727 175.550 176.300 -0.038 0.000 1.107 27 M CA -0.404 54.864 55.300 -0.054 0.000 0.988 27 M CB 1.468 34.048 32.600 -0.033 0.000 1.673 27 M HN 0.340 nan 8.290 nan 0.000 0.441 28 E N 4.378 124.552 120.200 -0.044 0.000 2.202 28 E HA 0.516 4.865 4.350 -0.001 0.000 0.272 28 E C -2.278 174.299 176.600 -0.038 0.000 0.951 28 E CA -1.867 54.512 56.400 -0.036 0.000 0.813 28 E CB 1.277 30.956 29.700 -0.036 0.000 1.151 28 E HN 0.521 nan 8.360 nan 0.000 0.398 29 P HA 0.104 nan 4.420 nan 0.000 0.272 29 P C -0.573 176.719 177.300 -0.015 0.000 1.230 29 P CA -0.272 62.816 63.100 -0.020 0.000 0.788 29 P CB 0.740 32.431 31.700 -0.015 0.000 0.949 30 R N -0.028 120.465 120.500 -0.012 0.000 2.577 30 R HA 0.435 4.774 4.340 -0.001 0.000 0.269 30 R C 1.173 177.471 176.300 -0.003 0.000 1.084 30 R CA 0.222 56.317 56.100 -0.008 0.000 1.163 30 R CB -0.239 30.056 30.300 -0.008 0.000 1.100 30 R HN 0.903 nan 8.270 nan 0.000 0.547 31 G N 0.233 109.033 108.800 -0.000 0.000 2.141 31 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.242 31 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.242 31 G C 0.421 175.325 174.900 0.005 0.000 0.982 31 G CA 0.089 45.190 45.100 0.002 0.000 0.662 31 G HN 0.449 nan 8.290 nan 0.000 0.527 32 I N -0.057 120.518 120.570 0.008 0.000 3.632 32 I HA 0.265 4.435 4.170 -0.001 0.000 0.246 32 I C 0.969 177.099 176.117 0.023 0.000 1.125 32 I CA 0.240 61.548 61.300 0.013 0.000 1.519 32 I CB -1.024 36.982 38.000 0.011 0.000 1.555 32 I HN 0.122 nan 8.210 nan 0.000 0.452 33 D N 1.995 122.413 120.400 0.029 0.000 2.389 33 D HA 0.176 4.816 4.640 -0.001 0.000 0.247 33 D C -0.059 176.264 176.300 0.037 0.000 1.128 33 D CA -0.263 53.765 54.000 0.047 0.000 0.884 33 D CB 0.744 41.584 40.800 0.066 0.000 1.194 33 D HN -0.078 nan 8.370 nan 0.000 0.441 34 L N 3.377 124.624 121.223 0.041 0.000 2.640 34 L HA 0.155 4.495 4.340 -0.001 0.000 0.280 34 L C 0.015 176.901 176.870 0.026 0.000 1.229 34 L CA 0.069 54.926 54.840 0.028 0.000 0.919 34 L CB -0.315 41.759 42.059 0.025 0.000 1.168 34 L HN 0.525 nan 8.230 nan 0.000 0.496 35 A N 4.853 127.682 122.820 0.015 0.000 2.565 35 A HA 0.351 4.671 4.320 -0.001 0.000 0.237 35 A C 1.561 179.151 177.584 0.010 0.000 1.053 35 A CA 0.461 52.503 52.037 0.009 0.000 0.755 35 A CB -0.154 18.849 19.000 0.005 0.000 0.980 35 A HN 1.319 nan 8.150 nan 0.000 0.506 36 A N 2.379 125.201 122.820 0.003 0.000 1.903 36 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 36 A C 2.457 180.046 177.584 0.010 0.000 1.191 36 A CA 2.794 54.833 52.037 0.003 0.000 0.638 36 A CB -1.194 17.799 19.000 -0.011 0.000 0.823 36 A HN 1.884 nan 8.150 nan 0.000 0.451 37 S N -0.599 115.106 115.700 0.007 0.000 2.481 37 S HA 0.066 4.536 4.470 -0.001 0.000 0.231 37 S C 1.567 176.175 174.600 0.014 0.000 0.996 37 S CA 1.184 59.391 58.200 0.011 0.000 0.942 37 S CB -0.477 62.728 63.200 0.008 0.000 0.768 37 S HN 0.453 nan 8.310 nan 0.000 0.520 38 L N 0.770 122.001 121.223 0.012 0.000 2.509 38 L HA 0.386 4.725 4.340 -0.001 0.000 0.222 38 L C 1.327 178.203 176.870 0.011 0.000 1.123 38 L CA 0.147 54.995 54.840 0.012 0.000 0.856 38 L CB -0.408 41.656 42.059 0.009 0.000 0.985 38 L HN 0.390 nan 8.230 nan 0.000 0.456 39 A N -0.671 122.157 122.820 0.013 0.000 2.269 39 A HA 0.352 4.671 4.320 -0.001 0.000 0.327 39 A C 0.131 177.727 177.584 0.019 0.000 1.112 39 A CA -0.479 51.563 52.037 0.008 0.000 0.865 39 A CB 0.812 19.823 19.000 0.019 0.000 1.227 39 A HN 0.071 nan 8.150 nan 0.000 0.498 40 D N -0.879 119.526 120.400 0.008 0.000 2.469 40 D HA 0.184 4.823 4.640 -0.001 0.000 0.240 40 D C 0.345 176.679 176.300 0.058 0.000 1.087 40 D CA 0.904 54.931 54.000 0.045 0.000 0.876 40 D CB 0.529 41.369 40.800 0.068 0.000 1.160 40 D HN 0.636 nan 8.370 nan 0.000 0.497 41 I N -1.937 118.631 120.570 -0.003 0.000 2.969 41 I HA 0.502 4.672 4.170 -0.001 0.000 0.307 41 I C -1.197 174.957 176.117 0.062 0.000 1.149 41 I CA -0.973 60.345 61.300 0.030 0.000 1.008 41 I CB 2.787 40.709 38.000 -0.130 0.000 1.232 41 I HN -0.329 nan 8.210 nan 0.000 0.435 42 H N 3.803 122.873 119.070 0.001 0.000 2.541 42 H HA 0.587 5.143 4.556 -0.001 0.000 0.316 42 H C -1.370 173.936 175.328 -0.038 0.000 1.043 42 H CA -0.506 55.525 56.048 -0.028 0.000 1.232 42 H CB 1.490 31.240 29.762 -0.021 0.000 1.406 42 H HN 0.652 nan 8.280 nan 0.000 0.469 43 L N 4.773 125.773 121.223 -0.371 0.000 2.276 43 L HA 0.361 4.700 4.340 -0.001 0.000 0.286 43 L C -0.622 176.010 176.870 -0.397 0.000 1.061 43 L CA 0.087 54.734 54.840 -0.322 0.000 0.807 43 L CB 0.707 42.541 42.059 -0.376 0.000 1.177 43 L HN 0.735 nan 8.230 nan 0.000 0.429 44 E N 3.893 123.948 120.200 -0.241 0.000 2.238 44 E HA 0.714 5.063 4.350 -0.001 0.000 0.267 44 E C -1.171 175.390 176.600 -0.065 0.000 0.887 44 E CA -1.076 55.218 56.400 -0.177 0.000 0.769 44 E CB 1.821 31.354 29.700 -0.279 0.000 1.187 44 E HN 0.748 nan 8.360 nan 0.000 0.416 45 A N 2.771 125.564 122.820 -0.046 0.000 2.260 45 A HA 0.331 4.650 4.320 -0.001 0.000 0.314 45 A C -0.861 176.810 177.584 0.145 0.000 1.257 45 A CA -0.703 51.309 52.037 -0.041 0.000 0.871 45 A CB 0.508 19.227 19.000 -0.468 0.000 1.166 45 A HN 0.491 nan 8.150 nan 0.000 0.522 46 D N 2.624 123.125 120.400 0.169 0.000 2.373 46 D HA 0.474 5.114 4.640 -0.001 0.000 0.227 46 D C -0.588 175.860 176.300 0.247 0.000 1.091 46 D CA 0.423 54.576 54.000 0.255 0.000 0.840 46 D CB 0.948 41.898 40.800 0.250 0.000 1.060 46 D HN 0.443 nan 8.370 nan 0.000 0.502 47 I N 2.950 123.583 120.570 0.105 0.000 2.439 47 I HA 0.279 4.449 4.170 -0.001 0.000 0.283 47 I C -0.613 175.311 176.117 -0.321 0.000 1.023 47 I CA -0.661 60.635 61.300 -0.006 0.000 1.100 47 I CB 1.187 39.181 38.000 -0.010 0.000 1.238 47 I HN 0.205 nan 8.210 nan 0.000 0.445 48 H N 3.313 122.474 119.070 0.152 0.000 2.821 48 H HA 0.670 5.226 4.556 -0.000 0.000 0.373 48 H C -0.134 175.268 175.328 0.122 0.000 1.165 48 H CA -0.677 55.470 56.048 0.164 0.000 1.154 48 H CB 1.809 31.694 29.762 0.204 0.000 1.765 48 H HN 0.695 nan 8.280 nan 0.000 0.549 49 A N 2.683 125.656 122.820 0.256 0.000 2.477 49 A HA 0.295 4.615 4.320 -0.001 0.000 0.246 49 A C 0.073 177.768 177.584 0.184 0.000 1.078 49 A CA -0.266 51.894 52.037 0.205 0.000 0.770 49 A CB -0.175 18.986 19.000 0.269 0.000 1.011 49 A HN 0.587 nan 8.150 nan 0.000 0.494 50 L N 1.376 122.677 121.223 0.129 0.000 2.543 50 L HA 0.261 4.600 4.340 -0.001 0.000 0.231 50 L C 0.845 177.762 176.870 0.079 0.000 1.194 50 L CA -0.637 54.259 54.840 0.094 0.000 0.823 50 L CB 0.247 42.345 42.059 0.064 0.000 1.374 50 L HN 0.677 nan 8.230 nan 0.000 0.507 51 K N 0.950 121.382 120.400 0.054 0.000 2.355 51 K HA 0.026 4.346 4.320 -0.001 0.000 0.270 51 K C 0.115 176.732 176.600 0.028 0.000 1.003 51 K CA -0.078 56.231 56.287 0.036 0.000 0.957 51 K CB 0.070 32.585 32.500 0.025 0.000 0.939 51 K HN 0.493 nan 8.250 nan 0.000 0.482 52 N N 2.030 120.739 118.700 0.016 0.000 2.721 52 N HA -0.258 4.481 4.740 -0.001 0.000 0.249 52 N C -0.551 174.968 175.510 0.014 0.000 1.072 52 N CA 0.496 53.550 53.050 0.006 0.000 0.710 52 N CB -1.128 37.360 38.487 0.001 0.000 0.993 52 N HN 0.743 nan 8.380 nan 0.000 0.547 53 N N 1.608 120.330 118.700 0.036 0.000 2.357 53 N HA -0.035 4.704 4.740 -0.001 0.000 0.257 53 N C -1.105 174.415 175.510 0.018 0.000 1.250 53 N CA -0.369 52.715 53.050 0.057 0.000 0.862 53 N CB 0.873 39.441 38.487 0.134 0.000 1.066 53 N HN 0.136 nan 8.380 nan 0.000 0.468 54 P HA 0.044 nan 4.420 nan 0.000 0.240 54 P C -0.395 176.825 177.300 -0.134 0.000 1.190 54 P CA 0.811 63.877 63.100 -0.057 0.000 0.781 54 P CB 0.180 31.852 31.700 -0.046 0.000 0.931 55 N N -0.287 118.315 118.700 -0.163 0.000 2.273 55 N HA 0.290 5.029 4.740 -0.001 0.000 0.231 55 N C 1.002 176.442 175.510 -0.116 0.000 1.134 55 N CA 0.463 53.315 53.050 -0.330 0.000 0.856 55 N CB 0.060 38.000 38.487 -0.912 0.000 1.068 55 N HN 0.023 nan 8.380 nan 0.000 0.510 56 G N 0.249 109.007 108.800 -0.070 0.000 2.162 56 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.260 56 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.260 56 G C -0.165 174.639 174.900 -0.159 0.000 0.976 56 G CA -0.271 44.757 45.100 -0.121 0.000 0.655 56 G HN 0.283 nan 8.290 nan 0.000 0.533 57 F N 1.581 121.525 119.950 -0.009 0.000 2.427 57 F HA 0.462 4.988 4.527 -0.002 0.000 0.352 57 F C -1.370 174.377 175.800 -0.089 0.000 1.100 57 F CA -2.053 55.961 58.000 0.024 0.000 1.191 57 F CB 1.010 40.102 39.000 0.154 0.000 1.128 57 F HN -0.136 nan 8.300 nan 0.000 0.533 58 P HA -0.077 nan 4.420 nan 0.000 0.265 58 P C -0.379 176.879 177.300 -0.070 0.000 1.193 58 P CA -0.092 62.806 63.100 -0.337 0.000 0.765 58 P CB 0.405 31.500 31.700 -1.008 0.000 0.823 59 E N 2.331 122.529 120.200 -0.003 0.000 2.652 59 E HA -0.007 4.342 4.350 -0.001 0.000 0.255 59 E C 1.179 177.882 176.600 0.173 0.000 0.952 59 E CA 1.174 57.629 56.400 0.091 0.000 0.947 59 E CB -0.478 29.255 29.700 0.056 0.000 0.912 59 E HN 0.782 nan 8.360 nan 0.000 0.489 60 G N 3.966 112.917 108.800 0.251 0.000 2.225 60 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.254 60 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.254 60 G C 0.067 175.287 174.900 0.534 0.000 0.988 60 G CA 0.077 45.361 45.100 0.307 0.000 0.625 60 G HN 0.506 nan 8.290 nan 0.000 0.527 61 F N 0.271 120.408 119.950 0.310 0.000 2.553 61 F HA 0.505 5.032 4.527 -0.001 0.000 0.356 61 F C 0.980 177.045 175.800 0.441 0.000 1.142 61 F CA -1.404 56.825 58.000 0.382 0.000 1.322 61 F CB 0.242 39.495 39.000 0.422 0.000 1.126 61 F HN 0.226 nan 8.300 nan 0.000 0.599 62 W N 5.545 127.016 121.300 0.285 0.000 2.210 62 W HA 0.210 4.870 4.660 -0.000 0.000 0.330 62 W C -0.654 175.843 176.519 -0.037 0.000 1.334 62 W CA -0.998 56.333 57.345 -0.024 0.000 1.227 62 W CB 0.335 29.740 29.460 -0.092 0.000 1.178 62 W HN 0.131 nan 8.180 nan 0.000 0.560 63 M N 9.894 129.023 119.600 -0.785 0.000 2.094 63 M HA 0.221 4.701 4.480 -0.001 0.000 0.348 63 M C -2.068 173.466 176.300 -1.277 0.000 1.267 63 M CA -2.425 52.337 55.300 -0.895 0.000 1.125 63 M CB 0.004 32.263 32.600 -0.568 0.000 1.527 63 M HN 0.219 nan 8.290 nan 0.000 0.447 64 P HA 0.332 nan 4.420 nan 0.000 0.283 64 P C -0.731 176.315 177.300 -0.423 0.000 1.278 64 P CA -0.309 62.208 63.100 -0.973 0.000 0.834 64 P CB 0.973 32.500 31.700 -0.288 0.000 1.150 65 Y N -3.368 116.741 120.300 -0.319 0.000 4.604 65 Y HA -0.227 4.323 4.550 0.001 0.000 0.230 65 Y C 0.529 176.271 175.900 -0.263 0.000 1.066 65 Y CA 0.181 58.155 58.100 -0.209 0.000 1.990 65 Y CB -2.379 35.928 38.460 -0.255 0.000 1.619 65 Y HN 0.199 nan 8.280 nan 0.000 0.649 66 L N 0.427 121.541 121.223 -0.183 0.000 2.417 66 L HA 0.295 4.635 4.340 -0.001 0.000 0.268 66 L C 0.867 177.575 176.870 -0.270 0.000 1.158 66 L CA 0.009 54.662 54.840 -0.312 0.000 0.819 66 L CB 0.819 42.565 42.059 -0.522 0.000 1.112 66 L HN 0.026 nan 8.230 nan 0.000 0.458 67 T N 4.115 118.535 114.554 -0.224 0.000 2.744 67 T HA 0.594 4.944 4.350 -0.001 0.000 0.291 67 T C -0.116 174.450 174.700 -0.222 0.000 0.957 67 T CA -0.167 61.832 62.100 -0.169 0.000 1.002 67 T CB 0.528 69.335 68.868 -0.101 0.000 0.919 67 T HN 0.276 nan 8.240 nan 0.000 0.468 68 I N 2.697 123.129 120.570 -0.229 0.000 2.500 68 I HA 0.597 4.766 4.170 -0.001 0.000 0.286 68 I C 0.036 176.108 176.117 -0.075 0.000 1.063 68 I CA -1.051 60.107 61.300 -0.237 0.000 1.062 68 I CB 1.638 39.359 38.000 -0.465 0.000 1.223 68 I HN 0.633 nan 8.210 nan 0.000 0.435 69 A N 5.970 128.810 122.820 0.034 0.000 2.299 69 A HA 0.905 5.224 4.320 -0.001 0.000 0.332 69 A C -1.272 176.504 177.584 0.320 0.000 1.131 69 A CA -0.343 51.758 52.037 0.107 0.000 0.844 69 A CB 1.261 20.289 19.000 0.047 0.000 1.251 69 A HN 0.712 nan 8.150 nan 0.000 0.486 70 Y N -1.153 119.299 120.300 0.252 0.000 2.581 70 Y HA 0.785 5.335 4.550 -0.001 0.000 0.345 70 Y C -0.736 175.342 175.900 0.297 0.000 1.036 70 Y CA -1.007 57.298 58.100 0.342 0.000 1.042 70 Y CB 1.411 40.074 38.460 0.338 0.000 1.289 70 Y HN 0.755 nan 8.280 nan 0.000 0.471 71 E N 2.779 123.239 120.200 0.433 0.000 2.256 71 E HA 0.554 4.903 4.350 -0.001 0.000 0.268 71 E C -2.442 174.397 176.600 0.399 0.000 0.877 71 E CA -1.034 55.559 56.400 0.322 0.000 0.757 71 E CB 2.199 32.097 29.700 0.329 0.000 1.183 71 E HN 0.796 nan 8.360 nan 0.000 0.418 72 L N 4.409 125.876 121.223 0.406 0.000 2.349 72 L HA 0.489 4.829 4.340 -0.001 0.000 0.278 72 L C -1.373 175.752 176.870 0.425 0.000 0.996 72 L CA -0.346 54.745 54.840 0.418 0.000 0.825 72 L CB 1.396 43.695 42.059 0.399 0.000 1.243 72 L HN 0.526 nan 8.230 nan 0.000 0.412 73 K N 4.008 124.619 120.400 0.351 0.000 2.413 73 K HA 0.360 4.679 4.320 -0.001 0.000 0.257 73 K C -0.962 175.615 176.600 -0.037 0.000 0.946 73 K CA -0.635 55.759 56.287 0.178 0.000 0.823 73 K CB 1.109 33.663 32.500 0.089 0.000 1.109 73 K HN 0.648 nan 8.250 nan 0.000 0.427 74 N N 3.133 121.641 118.700 -0.319 0.000 2.401 74 N HA -0.018 4.722 4.740 -0.001 0.000 0.255 74 N C 0.607 175.840 175.510 -0.461 0.000 1.110 74 N CA 0.178 52.702 53.050 -0.877 0.000 0.949 74 N CB 1.426 39.417 38.487 -0.826 0.000 1.110 74 N HN 0.749 nan 8.380 nan 0.000 0.490 75 T N 0.119 114.436 114.554 -0.395 0.000 3.055 75 T HA -0.029 4.320 4.350 -0.001 0.000 0.265 75 T C 0.832 175.415 174.700 -0.195 0.000 1.111 75 T CA 0.709 62.678 62.100 -0.218 0.000 1.118 75 T CB 0.183 68.962 68.868 -0.148 0.000 0.909 75 T HN 0.333 nan 8.240 nan 0.000 0.501 76 D N 2.293 122.549 120.400 -0.239 0.000 2.110 76 D HA -0.049 4.590 4.640 -0.001 0.000 0.202 76 D C 2.504 178.706 176.300 -0.163 0.000 0.975 76 D CA 2.102 55.999 54.000 -0.172 0.000 0.839 76 D CB -0.571 40.133 40.800 -0.160 0.000 0.996 76 D HN 0.674 nan 8.370 nan 0.000 0.464 77 T N -3.262 111.164 114.554 -0.213 0.000 3.057 77 T HA 0.318 4.668 4.350 -0.001 0.000 0.254 77 T C 1.721 176.306 174.700 -0.192 0.000 1.094 77 T CA 0.996 62.980 62.100 -0.192 0.000 1.088 77 T CB 0.595 69.327 68.868 -0.228 0.000 0.934 77 T HN 0.242 nan 8.240 nan 0.000 0.497 78 G N 1.540 110.214 108.800 -0.209 0.000 2.179 78 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.260 78 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.260 78 G C 0.374 175.164 174.900 -0.184 0.000 0.977 78 G CA 0.003 45.005 45.100 -0.163 0.000 0.641 78 G HN 1.258 nan 8.290 nan 0.000 0.533 79 A N -0.087 122.536 122.820 -0.327 0.000 2.511 79 A HA 0.600 4.920 4.320 -0.001 0.000 0.242 79 A C 0.341 177.812 177.584 -0.188 0.000 1.069 79 A CA 0.710 52.463 52.037 -0.473 0.000 0.763 79 A CB 0.156 18.395 19.000 -1.269 0.000 1.001 79 A HN 0.965 nan 8.150 nan 0.000 0.498 80 I N 2.116 122.758 120.570 0.119 0.000 2.569 80 I HA 0.393 4.563 4.170 -0.001 0.000 0.290 80 I C -0.100 176.284 176.117 0.445 0.000 1.088 80 I CA -0.587 60.895 61.300 0.303 0.000 1.047 80 I CB 2.312 40.403 38.000 0.150 0.000 1.237 80 I HN 0.888 nan 8.210 nan 0.000 0.421 81 K N 5.628 126.265 120.400 0.394 0.000 2.395 81 K HA 0.850 5.169 4.320 -0.001 0.000 0.247 81 K C -1.176 175.451 176.600 0.045 0.000 0.973 81 K CA -1.111 55.260 56.287 0.140 0.000 0.828 81 K CB 2.511 34.951 32.500 -0.100 0.000 1.272 81 K HN 0.482 nan 8.250 nan 0.000 0.439 82 R N 0.050 120.480 120.500 -0.116 0.000 2.795 82 R HA 0.694 5.034 4.340 -0.001 0.000 0.275 82 R C -0.728 175.238 176.300 -0.557 0.000 0.981 82 R CA -0.956 54.930 56.100 -0.356 0.000 0.917 82 R CB 2.372 32.548 30.300 -0.206 0.000 1.202 82 R HN 0.955 nan 8.270 nan 0.000 0.469 83 G N -0.000 108.158 108.800 -1.069 0.000 2.634 83 G HA2 0.411 4.371 3.960 -0.001 0.000 0.309 83 G HA3 0.411 4.371 3.960 -0.001 0.000 0.309 83 G C -1.342 173.316 174.900 -0.403 0.000 1.299 83 G CA -0.395 44.340 45.100 -0.610 0.000 0.798 83 G HN 0.380 nan 8.290 nan 0.000 0.490 84 T N 0.475 115.017 114.554 -0.020 0.000 2.912 84 T HA 0.656 5.005 4.350 -0.001 0.000 0.288 84 T C -0.373 174.455 174.700 0.213 0.000 1.030 84 T CA -0.327 61.824 62.100 0.085 0.000 1.020 84 T CB 1.489 70.374 68.868 0.030 0.000 1.056 84 T HN 0.381 nan 8.240 nan 0.000 0.480 85 L N 2.898 124.206 121.223 0.141 0.000 2.307 85 L HA 0.549 4.888 4.340 -0.001 0.000 0.284 85 L C -0.235 176.709 176.870 0.125 0.000 1.023 85 L CA -0.864 54.031 54.840 0.091 0.000 0.810 85 L CB 1.211 43.260 42.059 -0.017 0.000 1.231 85 L HN 0.336 nan 8.230 nan 0.000 0.423 86 M N 4.650 124.328 119.600 0.130 0.000 2.472 86 M HA 0.459 4.938 4.480 -0.001 0.000 0.331 86 M C -2.443 173.917 176.300 0.099 0.000 1.170 86 M CA -2.580 52.795 55.300 0.126 0.000 1.009 86 M CB 1.673 34.311 32.600 0.064 0.000 1.672 86 M HN 0.185 nan 8.290 nan 0.000 0.453 87 P HA 0.344 nan 4.420 nan 0.000 0.276 87 P C -1.195 175.947 177.300 -0.265 0.000 1.235 87 P CA -0.095 62.903 63.100 -0.169 0.000 0.772 87 P CB 0.512 32.183 31.700 -0.048 0.000 0.871 88 M N 1.667 120.961 119.600 -0.509 0.000 2.949 88 M HA 0.582 5.062 4.480 -0.001 0.000 0.270 88 M C -1.933 173.951 176.300 -0.693 0.000 1.221 88 M CA -1.231 53.779 55.300 -0.484 0.000 0.818 88 M CB 1.920 34.314 32.600 -0.343 0.000 1.635 88 M HN 0.039 nan 8.290 nan 0.000 0.492 89 V N 0.980 120.620 119.914 -0.456 0.000 2.680 89 V HA 1.006 5.126 4.120 -0.001 0.000 0.309 89 V C -0.862 175.114 176.094 -0.198 0.000 1.052 89 V CA 0.071 62.144 62.300 -0.378 0.000 0.908 89 V CB 1.674 33.311 31.823 -0.311 0.000 1.001 89 V HN 1.182 nan 8.190 nan 0.000 0.431 90 A N 3.673 126.434 122.820 -0.097 0.000 2.475 90 A HA 0.648 4.967 4.320 -0.001 0.000 0.281 90 A C 0.629 178.184 177.584 -0.049 0.000 1.263 90 A CA 0.151 52.174 52.037 -0.023 0.000 0.776 90 A CB 1.148 20.200 19.000 0.087 0.000 1.347 90 A HN 0.910 nan 8.150 nan 0.000 0.443 91 D N -0.216 120.158 120.400 -0.043 0.000 2.309 91 D HA -0.164 4.475 4.640 -0.001 0.000 0.212 91 D C 0.371 176.644 176.300 -0.045 0.000 0.968 91 D CA 1.564 55.536 54.000 -0.046 0.000 0.882 91 D CB -0.252 40.523 40.800 -0.041 0.000 0.918 91 D HN 0.529 nan 8.370 nan 0.000 0.503 92 D N -0.716 119.661 120.400 -0.038 0.000 2.388 92 D HA 0.323 4.963 4.640 -0.001 0.000 0.221 92 D C 1.137 177.414 176.300 -0.038 0.000 1.133 92 D CA 0.062 54.041 54.000 -0.036 0.000 0.831 92 D CB 0.087 40.866 40.800 -0.036 0.000 0.962 92 D HN 0.360 nan 8.370 nan 0.000 0.502 93 G N 0.796 109.554 108.800 -0.070 0.000 2.549 93 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.404 93 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.404 93 G C -2.982 171.764 174.900 -0.257 0.000 1.292 93 G CA -0.675 44.339 45.100 -0.143 0.000 0.935 93 G HN 0.169 nan 8.290 nan 0.000 0.512 94 P HA 0.375 nan 4.420 nan 0.000 0.278 94 P C -0.461 176.198 177.300 -1.069 0.000 1.238 94 P CA 0.332 62.781 63.100 -1.085 0.000 0.794 94 P CB 1.073 31.685 31.700 -1.813 0.000 0.955 95 H N -0.294 118.248 119.070 -0.880 0.000 2.984 95 H HA 0.406 4.962 4.556 -0.000 0.000 0.277 95 H C -1.492 173.631 175.328 -0.341 0.000 1.502 95 H CA -0.786 55.022 56.048 -0.401 0.000 1.195 95 H CB 0.292 29.970 29.762 -0.140 0.000 1.866 95 H HN 0.251 nan 8.280 nan 0.000 0.594 96 Y N -0.580 119.851 120.300 0.217 0.000 2.364 96 Y HA 0.622 5.171 4.550 -0.001 0.000 0.340 96 Y C 0.596 176.564 175.900 0.114 0.000 0.975 96 Y CA -0.049 58.101 58.100 0.082 0.000 1.089 96 Y CB 2.374 40.828 38.460 -0.011 0.000 1.192 96 Y HN 0.988 nan 8.280 nan 0.000 0.454 97 G N 0.579 109.489 108.800 0.184 0.000 2.684 97 G HA2 0.808 4.768 3.960 -0.001 0.000 0.290 97 G HA3 0.808 4.768 3.960 -0.001 0.000 0.290 97 G C -2.011 172.821 174.900 -0.113 0.000 1.425 97 G CA -0.776 44.307 45.100 -0.029 0.000 0.822 97 G HN 0.810 nan 8.290 nan 0.000 0.482 98 A N 0.428 123.022 122.820 -0.376 0.000 2.540 98 A HA 0.695 5.014 4.320 -0.001 0.000 0.297 98 A C -1.005 176.490 177.584 -0.148 0.000 1.056 98 A CA -0.826 51.128 52.037 -0.138 0.000 0.700 98 A CB 1.468 20.444 19.000 -0.040 0.000 1.280 98 A HN 0.509 nan 8.150 nan 0.000 0.398 99 N N 0.920 119.699 118.700 0.132 0.000 2.497 99 N HA 0.496 5.236 4.740 -0.001 0.000 0.268 99 N C -0.698 174.815 175.510 0.005 0.000 1.171 99 N CA 0.442 53.570 53.050 0.129 0.000 0.948 99 N CB 0.414 38.982 38.487 0.135 0.000 1.069 99 N HN 0.563 nan 8.380 nan 0.000 0.460 100 I N 0.945 121.483 120.570 -0.053 0.000 2.533 100 I HA 0.366 4.536 4.170 -0.001 0.000 0.290 100 I C -0.122 175.925 176.117 -0.116 0.000 1.056 100 I CA -1.193 60.041 61.300 -0.109 0.000 1.057 100 I CB 1.928 39.802 38.000 -0.211 0.000 1.240 100 I HN 0.371 nan 8.210 nan 0.000 0.423 101 A N 7.080 129.835 122.820 -0.109 0.000 2.409 101 A HA 0.577 4.896 4.320 -0.001 0.000 0.267 101 A C 0.412 177.906 177.584 -0.150 0.000 1.127 101 A CA -0.112 51.870 52.037 -0.092 0.000 0.795 101 A CB 0.583 19.547 19.000 -0.060 0.000 1.061 101 A HN 0.761 nan 8.150 nan 0.000 0.502 102 M N 1.212 120.763 119.600 -0.082 0.000 3.119 102 M HA 0.142 4.621 4.480 -0.001 0.000 0.160 102 M C 1.529 177.915 176.300 0.143 0.000 1.675 102 M CA 0.503 55.781 55.300 -0.037 0.000 1.577 102 M CB -1.635 30.820 32.600 -0.242 0.000 0.826 102 M HN 0.765 nan 8.290 nan 0.000 0.549 103 E N 1.310 121.616 120.200 0.177 0.000 2.130 103 E HA -0.153 4.197 4.350 -0.001 0.000 0.196 103 E C 1.634 178.305 176.600 0.117 0.000 0.998 103 E CA 1.431 57.929 56.400 0.164 0.000 0.806 103 E CB -0.280 29.507 29.700 0.145 0.000 0.738 103 E HN 0.373 nan 8.360 nan 0.000 0.459 104 K N 0.890 121.340 120.400 0.084 0.000 2.525 104 K HA -0.019 4.301 4.320 -0.001 0.000 0.192 104 K C 0.170 176.803 176.600 0.055 0.000 1.029 104 K CA 0.097 56.420 56.287 0.060 0.000 1.029 104 K CB 0.092 32.615 32.500 0.040 0.000 0.814 104 K HN 0.128 nan 8.250 nan 0.000 0.503 105 D N 2.016 122.458 120.400 0.071 0.000 2.401 105 D HA -0.024 4.615 4.640 -0.001 0.000 0.254 105 D C 0.536 176.902 176.300 0.109 0.000 1.192 105 D CA 0.381 54.422 54.000 0.069 0.000 0.885 105 D CB 0.931 41.775 40.800 0.074 0.000 1.147 105 D HN -0.038 nan 8.370 nan 0.000 0.478 106 K N 2.662 123.107 120.400 0.075 0.000 2.173 106 K HA -0.191 4.129 4.320 -0.001 0.000 0.207 106 K C 1.713 178.367 176.600 0.090 0.000 1.046 106 K CA 1.288 57.617 56.287 0.070 0.000 0.929 106 K CB 0.224 32.754 32.500 0.050 0.000 0.720 106 K HN 0.407 nan 8.250 nan 0.000 0.453 107 K N -0.005 120.472 120.400 0.129 0.000 2.288 107 K HA 0.000 4.320 4.320 -0.001 0.000 0.201 107 K C 0.845 177.523 176.600 0.130 0.000 1.048 107 K CA 0.561 56.931 56.287 0.138 0.000 0.956 107 K CB 0.077 32.695 32.500 0.197 0.000 0.746 107 K HN 0.340 nan 8.250 nan 0.000 0.461 108 G N -0.374 108.528 108.800 0.171 0.000 2.829 108 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.628 108 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.628 108 G C 0.481 175.410 174.900 0.049 0.000 1.412 108 G CA -0.151 45.021 45.100 0.120 0.000 0.864 108 G HN 0.464 nan 8.290 nan 0.000 0.544 109 G N -2.212 106.562 108.800 -0.045 0.000 2.175 109 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.244 109 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.244 109 G C 0.452 175.113 174.900 -0.398 0.000 0.982 109 G CA 0.901 45.837 45.100 -0.273 0.000 0.641 109 G HN 1.650 nan 8.290 nan 0.000 0.527 110 F N 1.818 121.838 119.950 0.116 0.000 2.881 110 F HA 0.551 5.077 4.527 -0.001 0.000 0.343 110 F C 1.488 177.436 175.800 0.247 0.000 1.233 110 F CA -0.257 57.867 58.000 0.207 0.000 1.262 110 F CB 0.649 39.725 39.000 0.126 0.000 0.980 110 F HN 0.327 nan 8.300 nan 0.000 0.506 111 G N -0.068 108.941 108.800 0.348 0.000 2.543 111 G HA2 0.420 4.380 3.960 -0.001 0.000 0.267 111 G HA3 0.420 4.380 3.960 -0.001 0.000 0.267 111 G C -0.326 174.843 174.900 0.448 0.000 1.406 111 G CA -0.573 44.731 45.100 0.340 0.000 1.048 111 G HN -0.113 nan 8.290 nan 0.000 0.548 112 V N 0.602 120.665 119.914 0.248 0.000 2.617 112 V HA 0.476 4.595 4.120 -0.001 0.000 0.304 112 V C 1.114 177.326 176.094 0.197 0.000 1.040 112 V CA 1.514 63.901 62.300 0.146 0.000 1.149 112 V CB -0.021 31.789 31.823 -0.021 0.000 0.914 112 V HN 1.396 nan 8.190 nan 0.000 0.487 113 G N 4.710 113.665 108.800 0.260 0.000 2.336 113 G HA2 0.128 4.088 3.960 -0.001 0.000 0.286 113 G HA3 0.128 4.088 3.960 -0.001 0.000 0.286 113 G C -1.412 173.553 174.900 0.109 0.000 1.269 113 G CA -0.877 44.291 45.100 0.114 0.000 0.873 113 G HN 0.498 nan 8.290 nan 0.000 0.494 114 N N 0.071 118.707 118.700 -0.107 0.000 2.438 114 N HA 0.600 5.339 4.740 -0.001 0.000 0.282 114 N C -1.528 173.768 175.510 -0.356 0.000 1.037 114 N CA 0.107 53.080 53.050 -0.129 0.000 0.942 114 N CB 1.651 40.074 38.487 -0.108 0.000 1.136 114 N HN 0.380 nan 8.380 nan 0.000 0.481 115 Y N 0.180 120.268 120.300 -0.352 0.000 2.536 115 Y HA 0.308 4.857 4.550 -0.001 0.000 0.347 115 Y C 0.112 175.918 175.900 -0.157 0.000 1.000 115 Y CA -0.788 57.105 58.100 -0.346 0.000 1.051 115 Y CB 1.877 39.904 38.460 -0.721 0.000 1.259 115 Y HN 0.328 nan 8.280 nan 0.000 0.468 116 E N 2.399 122.679 120.200 0.133 0.000 2.187 116 E HA 0.510 4.860 4.350 -0.001 0.000 0.268 116 E C -1.711 175.047 176.600 0.263 0.000 0.896 116 E CA -1.000 55.507 56.400 0.179 0.000 0.766 116 E CB 2.585 32.339 29.700 0.091 0.000 1.142 116 E HN 0.349 nan 8.360 nan 0.000 0.408 117 L N 1.924 123.313 121.223 0.276 0.000 2.341 117 L HA 0.527 4.867 4.340 -0.001 0.000 0.278 117 L C -1.120 175.778 176.870 0.047 0.000 1.005 117 L CA 0.031 54.991 54.840 0.200 0.000 0.818 117 L CB 2.123 44.268 42.059 0.144 0.000 1.259 117 L HN 0.413 nan 8.230 nan 0.000 0.418 118 T N 4.987 119.541 114.554 -0.000 0.000 2.848 118 T HA 0.589 4.939 4.350 -0.001 0.000 0.285 118 T C -0.939 173.681 174.700 -0.132 0.000 0.995 118 T CA -0.106 61.888 62.100 -0.177 0.000 0.970 118 T CB 0.645 69.368 68.868 -0.242 0.000 0.976 118 T HN 0.219 nan 8.240 nan 0.000 0.441 119 F N 2.174 122.037 119.950 -0.144 0.000 2.422 119 F HA 0.543 5.070 4.527 -0.000 0.000 0.333 119 F C -0.288 175.234 175.800 -0.464 0.000 1.095 119 F CA -1.872 56.027 58.000 -0.170 0.000 1.038 119 F CB 0.700 39.660 39.000 -0.066 0.000 1.156 119 F HN 0.497 nan 8.300 nan 0.000 0.483 120 Y N 3.427 123.762 120.300 0.059 0.000 2.345 120 Y HA 0.601 5.151 4.550 -0.001 0.000 0.331 120 Y C -0.240 175.522 175.900 -0.229 0.000 0.959 120 Y CA -0.609 57.427 58.100 -0.107 0.000 1.204 120 Y CB 1.235 39.663 38.460 -0.052 0.000 1.135 120 Y HN 0.333 nan 8.280 nan 0.000 0.477 121 I N 3.022 123.379 120.570 -0.355 0.000 2.436 121 I HA 0.481 4.651 4.170 -0.001 0.000 0.289 121 I C -0.515 175.489 176.117 -0.189 0.000 1.010 121 I CA -0.405 60.631 61.300 -0.441 0.000 1.098 121 I CB 1.886 39.374 38.000 -0.853 0.000 1.266 121 I HN 0.503 nan 8.210 nan 0.000 0.434 122 S N 3.819 119.503 115.700 -0.026 0.000 2.648 122 S HA 0.470 4.940 4.470 -0.001 0.000 0.305 122 S C -0.550 174.036 174.600 -0.024 0.000 1.094 122 S CA -0.936 57.316 58.200 0.085 0.000 0.983 122 S CB 1.734 64.922 63.200 -0.019 0.000 1.101 122 S HN 0.752 nan 8.310 nan 0.000 0.514 123 N N 0.410 118.909 118.700 -0.334 0.000 2.381 123 N HA 0.311 5.051 4.740 -0.001 0.000 0.254 123 N C -2.504 172.579 175.510 -0.712 0.000 1.264 123 N CA -1.478 51.053 53.050 -0.865 0.000 0.942 123 N CB -0.397 37.262 38.487 -1.380 0.000 1.190 123 N HN 0.103 nan 8.380 nan 0.000 0.495 124 P HA -0.081 nan 4.420 nan 0.000 0.225 124 P C 0.410 177.531 177.300 -0.298 0.000 1.148 124 P CA 1.107 63.845 63.100 -0.605 0.000 0.779 124 P CB 0.104 31.279 31.700 -0.876 0.000 0.780 125 E N 0.049 120.043 120.200 -0.344 0.000 2.153 125 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 125 E C 1.921 178.483 176.600 -0.063 0.000 0.988 125 E CA 0.853 57.197 56.400 -0.093 0.000 0.811 125 E CB -0.324 29.355 29.700 -0.036 0.000 0.746 125 E HN 0.281 nan 8.360 nan 0.000 0.466 126 K N 1.023 121.358 120.400 -0.107 0.000 2.173 126 K HA -0.218 4.102 4.320 -0.001 0.000 0.207 126 K C 1.398 177.989 176.600 -0.016 0.000 1.046 126 K CA 1.396 57.648 56.287 -0.059 0.000 0.929 126 K CB 0.104 32.557 32.500 -0.080 0.000 0.720 126 K HN 0.093 nan 8.250 nan 0.000 0.453 127 Q N -1.295 118.509 119.800 0.007 0.000 2.189 127 Q HA 0.152 4.492 4.340 -0.001 0.000 0.221 127 Q C 0.243 176.298 176.000 0.090 0.000 0.848 127 Q CA 0.298 56.149 55.803 0.081 0.000 1.007 127 Q CB 1.269 30.110 28.738 0.172 0.000 1.116 127 Q HN 0.563 nan 8.270 nan 0.000 0.481 128 G N 1.166 109.992 108.800 0.044 0.000 2.157 128 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.248 128 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.248 128 G C -0.219 174.677 174.900 -0.006 0.000 0.979 128 G CA -0.299 44.815 45.100 0.022 0.000 0.650 128 G HN 0.444 nan 8.290 nan 0.000 0.529 129 F N 2.221 122.067 119.950 -0.174 0.000 2.456 129 F HA 0.569 5.096 4.527 -0.000 0.000 0.358 129 F C 1.007 176.780 175.800 -0.045 0.000 1.095 129 F CA 0.602 58.465 58.000 -0.227 0.000 1.216 129 F CB 0.812 39.615 39.000 -0.328 0.000 1.125 129 F HN 0.215 nan 8.300 nan 0.000 0.549 130 G N 4.978 113.565 108.800 -0.355 0.000 2.552 130 G HA2 0.662 4.622 3.960 -0.001 0.000 0.318 130 G HA3 0.662 4.622 3.960 -0.001 0.000 0.318 130 G C -1.555 173.344 174.900 -0.002 0.000 1.240 130 G CA -1.096 43.946 45.100 -0.096 0.000 1.002 130 G HN 0.876 nan 8.290 nan 0.000 0.493 131 R N -0.887 119.680 120.500 0.111 0.000 2.604 131 R HA 0.356 4.696 4.340 -0.001 0.000 0.281 131 R C -1.069 175.322 176.300 0.152 0.000 1.020 131 R CA -0.866 55.313 56.100 0.132 0.000 0.899 131 R CB 1.058 31.447 30.300 0.147 0.000 1.205 131 R HN 0.669 nan 8.270 nan 0.000 0.450 132 H N 1.470 120.513 119.070 -0.045 0.000 2.928 132 H HA 0.088 4.644 4.556 0.000 0.000 0.338 132 H C 0.787 176.091 175.328 -0.041 0.000 1.047 132 H CA 0.242 56.263 56.048 -0.046 0.000 1.435 132 H CB 1.713 31.443 29.762 -0.053 0.000 1.428 132 H HN 0.536 nan 8.280 nan 0.000 0.590 133 V N -0.105 119.843 119.914 0.057 0.000 3.199 133 V HA 0.053 4.172 4.120 -0.001 0.000 0.331 133 V C 0.313 176.407 176.094 0.000 0.000 1.446 133 V CA -0.600 61.712 62.300 0.019 0.000 1.120 133 V CB 0.332 32.160 31.823 0.007 0.000 1.051 133 V HN 0.698 nan 8.190 nan 0.000 0.495 134 D N 0.126 120.524 120.400 -0.003 0.000 2.358 134 D HA 0.041 4.681 4.640 -0.001 0.000 0.244 134 D C 0.815 177.115 176.300 -0.000 0.000 1.163 134 D CA -0.053 53.938 54.000 -0.015 0.000 0.945 134 D CB 2.146 42.924 40.800 -0.035 0.000 1.152 134 D HN 0.315 nan 8.370 nan 0.000 0.451 135 E N -0.201 119.995 120.200 -0.006 0.000 2.110 135 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 135 E C 1.678 178.278 176.600 -0.001 0.000 0.988 135 E CA 1.069 57.466 56.400 -0.005 0.000 0.804 135 E CB 0.177 29.872 29.700 -0.008 0.000 0.745 135 E HN 0.644 nan 8.360 nan 0.000 0.458 136 E N -0.875 119.328 120.200 0.004 0.000 2.076 136 E HA -0.100 4.250 4.350 -0.001 0.000 0.190 136 E C 1.503 178.112 176.600 0.013 0.000 0.979 136 E CA 1.586 57.990 56.400 0.006 0.000 0.807 136 E CB 0.243 29.947 29.700 0.007 0.000 0.761 136 E HN 0.307 nan 8.360 nan 0.000 0.454 137 T N -2.843 111.735 114.554 0.040 0.000 3.043 137 T HA 0.326 4.675 4.350 -0.001 0.000 0.272 137 T C 0.680 175.412 174.700 0.053 0.000 0.990 137 T CA 0.017 62.150 62.100 0.054 0.000 0.897 137 T CB 0.753 69.706 68.868 0.140 0.000 1.111 137 T HN 0.119 nan 8.240 nan 0.000 0.529 138 G N 1.614 110.444 108.800 0.050 0.000 2.606 138 G HA2 0.528 4.487 3.960 -0.001 0.000 0.252 138 G HA3 0.528 4.487 3.960 -0.001 0.000 0.252 138 G C -0.223 174.668 174.900 -0.015 0.000 1.206 138 G CA 0.078 45.204 45.100 0.043 0.000 0.861 138 G HN 1.026 nan 8.290 nan 0.000 0.561 139 V N -1.635 118.257 119.914 -0.037 0.000 3.160 139 V HA 0.960 5.079 4.120 -0.001 0.000 0.310 139 V C 0.629 176.660 176.094 -0.104 0.000 1.181 139 V CA -0.311 61.936 62.300 -0.088 0.000 1.047 139 V CB 1.342 33.082 31.823 -0.139 0.000 1.068 139 V HN 1.188 nan 8.190 nan 0.000 0.441 140 G N 0.494 109.216 108.800 -0.131 0.000 2.621 140 G HA2 0.389 4.349 3.960 -0.001 0.000 0.271 140 G HA3 0.389 4.349 3.960 -0.001 0.000 0.271 140 G C -0.227 174.569 174.900 -0.173 0.000 1.236 140 G CA -0.889 44.141 45.100 -0.117 0.000 0.958 140 G HN 0.968 nan 8.290 nan 0.000 0.512 141 K N -0.792 119.550 120.400 -0.096 0.000 2.469 141 K HA 0.001 4.321 4.320 -0.001 0.000 0.274 141 K C -0.503 176.046 176.600 -0.085 0.000 0.983 141 K CA 0.358 56.612 56.287 -0.056 0.000 0.974 141 K CB 0.703 33.215 32.500 0.019 0.000 0.913 141 K HN 0.475 nan 8.250 nan 0.000 0.493 142 W N 3.052 124.331 121.300 -0.035 0.000 2.202 142 W HA 0.127 4.785 4.660 -0.003 0.000 0.332 142 W C 0.447 176.890 176.519 -0.126 0.000 1.263 142 W CA -0.870 56.388 57.345 -0.146 0.000 1.223 142 W CB 0.234 29.500 29.460 -0.324 0.000 1.128 142 W HN 0.411 nan 8.180 nan 0.000 0.573 143 F N 0.761 120.932 119.950 0.367 0.000 2.628 143 F HA 0.057 4.585 4.527 0.002 0.000 0.362 143 F C 0.749 176.688 175.800 0.231 0.000 1.148 143 F CA -0.807 57.327 58.000 0.224 0.000 1.352 143 F CB 0.118 39.215 39.000 0.163 0.000 1.081 143 F HN 0.281 nan 8.300 nan 0.000 0.605 144 E N 2.703 123.117 120.200 0.356 0.000 2.409 144 E HA 0.168 4.518 4.350 -0.001 0.000 0.257 144 E C -2.213 174.685 176.600 0.497 0.000 1.150 144 E CA -1.597 54.983 56.400 0.300 0.000 0.942 144 E CB -0.123 29.706 29.700 0.214 0.000 0.979 144 E HN 0.407 nan 8.360 nan 0.000 0.447 145 P HA -0.002 nan 4.420 nan 0.000 0.266 145 P C -0.712 176.821 177.300 0.388 0.000 1.195 145 P CA 0.587 63.885 63.100 0.331 0.000 0.768 145 P CB 0.143 31.942 31.700 0.164 0.000 0.838 146 F N 0.275 120.320 119.950 0.158 0.000 2.664 146 F HA 0.778 5.304 4.527 -0.002 0.000 0.317 146 F C -0.881 174.948 175.800 0.049 0.000 1.108 146 F CA -1.432 56.616 58.000 0.079 0.000 0.957 146 F CB 1.632 40.636 39.000 0.007 0.000 1.365 146 F HN 0.200 nan 8.300 nan 0.000 0.475 147 K N 1.065 121.532 120.400 0.111 0.000 2.385 147 K HA 0.850 5.170 4.320 -0.001 0.000 0.248 147 K C -1.696 174.912 176.600 0.013 0.000 0.955 147 K CA -0.946 55.263 56.287 -0.130 0.000 0.816 147 K CB 2.623 34.975 32.500 -0.247 0.000 1.250 147 K HN 0.993 nan 8.250 nan 0.000 0.434 148 V N -1.744 118.106 119.914 -0.106 0.000 2.876 148 V HA 0.581 4.701 4.120 -0.001 0.000 0.312 148 V C -1.360 174.522 176.094 -0.352 0.000 1.085 148 V CA -0.801 61.407 62.300 -0.153 0.000 0.945 148 V CB 1.943 33.726 31.823 -0.067 0.000 1.017 148 V HN 0.892 nan 8.190 nan 0.000 0.428 149 D N 1.720 121.832 120.400 -0.480 0.000 2.619 149 D HA 0.616 5.255 4.640 -0.001 0.000 0.241 149 D C -1.648 174.278 176.300 -0.624 0.000 1.087 149 D CA 0.032 53.795 54.000 -0.395 0.000 0.851 149 D CB 2.670 43.349 40.800 -0.201 0.000 1.474 149 D HN 0.669 nan 8.370 nan 0.000 0.478 150 Y N 0.129 120.371 120.300 -0.097 0.000 2.545 150 Y HA 0.373 4.923 4.550 -0.001 0.000 0.348 150 Y C 0.239 176.193 175.900 0.089 0.000 1.002 150 Y CA -0.902 57.183 58.100 -0.025 0.000 1.039 150 Y CB 2.218 40.627 38.460 -0.085 0.000 1.271 150 Y HN -0.110 nan 8.280 nan 0.000 0.467 151 K N 2.769 123.344 120.400 0.291 0.000 2.324 151 K HA 0.693 5.013 4.320 -0.001 0.000 0.253 151 K C -1.588 175.257 176.600 0.408 0.000 0.932 151 K CA -0.746 55.710 56.287 0.282 0.000 0.799 151 K CB 2.286 34.872 32.500 0.144 0.000 1.154 151 K HN 0.583 nan 8.250 nan 0.000 0.425 152 F N -0.884 119.162 119.950 0.161 0.000 2.713 152 F HA 0.506 5.032 4.527 -0.001 0.000 0.311 152 F C -1.494 174.439 175.800 0.222 0.000 1.141 152 F CA -1.332 56.770 58.000 0.170 0.000 0.939 152 F CB 1.242 40.341 39.000 0.166 0.000 1.325 152 F HN 0.221 nan 8.300 nan 0.000 0.453 153 K N 2.010 122.541 120.400 0.219 0.000 2.240 153 K HA 0.364 4.683 4.320 -0.001 0.000 0.271 153 K C -1.822 174.953 176.600 0.292 0.000 1.018 153 K CA -0.674 55.692 56.287 0.132 0.000 0.874 153 K CB 0.722 33.303 32.500 0.135 0.000 1.098 153 K HN 0.717 nan 8.250 nan 0.000 0.458 154 Y N 3.879 124.185 120.300 0.010 0.000 2.404 154 Y HA 0.131 4.681 4.550 -0.000 0.000 0.344 154 Y C 0.619 176.591 175.900 0.119 0.000 0.995 154 Y CA -0.229 57.914 58.100 0.071 0.000 1.201 154 Y CB 1.003 39.294 38.460 -0.281 0.000 1.151 154 Y HN 0.744 nan 8.280 nan 0.000 0.517 155 T N 1.777 116.195 114.554 -0.227 0.000 3.105 155 T HA 0.580 4.929 4.350 -0.001 0.000 0.253 155 T C 0.569 175.008 174.700 -0.435 0.000 1.047 155 T CA 0.143 62.104 62.100 -0.232 0.000 0.944 155 T CB -0.586 68.265 68.868 -0.029 0.000 1.016 155 T HN 1.276 nan 8.240 nan 0.000 0.544 156 G N 0.627 108.786 108.800 -1.068 0.000 2.459 156 G HA2 0.161 4.120 3.960 -0.001 0.000 0.685 156 G HA3 0.161 4.120 3.960 -0.001 0.000 0.685 156 G C -0.485 174.264 174.900 -0.253 0.000 1.303 156 G CA -0.572 44.113 45.100 -0.691 0.000 0.907 156 G HN 0.441 nan 8.290 nan 0.000 0.632 157 T N 2.410 116.984 114.554 0.033 0.000 2.867 157 T HA 0.515 4.865 4.350 -0.001 0.000 0.297 157 T C -0.777 174.001 174.700 0.130 0.000 0.989 157 T CA 0.189 62.398 62.100 0.181 0.000 1.159 157 T CB 0.158 69.115 68.868 0.148 0.000 0.928 157 T HN 0.640 nan 8.240 nan 0.000 0.538 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.173 63.100 0.121 0.000 0.800 158 P CB 0.000 31.789 31.700 0.148 0.000 0.726