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 2zdc_1_C DATA FIRST_RESID 10 DATA SEQUENCE ILSHQSIKNL LGKVILNYSE ENVRENGYDL RIcGDKYYEL VQGAELPEKK DATA SEQUENCE ATLREIEFKE RAILSANHTY LFEScEEFNM PADLAVLITL KSTLARNGFL DATA SEQUENCE APPTVIDAGY KGKVNVAITA VYNSSLKKGM ATHHLIFLKL DKP 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.170 176.117 0.089 0.000 1.063 10 I CA 0.000 61.345 61.300 0.075 0.000 1.566 10 I CB 0.000 38.034 38.000 0.057 0.000 1.214 11 L N 6.041 127.341 121.223 0.128 0.000 2.397 11 L HA 0.357 4.697 4.340 0.001 0.000 0.271 11 L C 0.824 177.753 176.870 0.097 0.000 1.148 11 L CA -0.079 54.815 54.840 0.090 0.000 0.825 11 L CB 1.324 43.410 42.059 0.045 0.000 1.117 11 L HN 0.740 nan 8.230 nan 0.000 0.456 12 S N 0.520 116.263 115.700 0.072 0.000 2.681 12 S HA 0.080 4.551 4.470 0.001 0.000 0.270 12 S C 1.131 175.799 174.600 0.114 0.000 1.209 12 S CA -0.550 57.710 58.200 0.100 0.000 0.988 12 S CB 0.823 64.075 63.200 0.086 0.000 1.006 12 S HN 0.723 nan 8.310 nan 0.000 0.558 13 H N 1.596 120.698 119.070 0.054 0.000 2.319 13 H HA -0.162 4.394 4.556 0.001 0.000 0.297 13 H C 2.163 177.503 175.328 0.019 0.000 1.097 13 H CA 2.719 58.798 56.048 0.052 0.000 1.285 13 H CB -0.322 29.469 29.762 0.048 0.000 1.368 13 H HN 0.831 nan 8.280 nan 0.000 0.495 14 Q N 0.056 120.012 119.800 0.261 0.000 2.079 14 Q HA -0.066 4.274 4.340 0.001 0.000 0.200 14 Q C 2.417 178.430 176.000 0.022 0.000 0.974 14 Q CA 1.548 57.446 55.803 0.160 0.000 0.840 14 Q CB -0.635 28.166 28.738 0.104 0.000 0.898 14 Q HN 0.312 nan 8.270 nan 0.000 0.430 15 S N 1.532 117.230 115.700 -0.003 0.000 2.382 15 S HA -0.025 4.446 4.470 0.001 0.000 0.228 15 S C 2.090 176.601 174.600 -0.148 0.000 1.027 15 S CA 1.157 59.321 58.200 -0.060 0.000 0.991 15 S CB -0.268 62.906 63.200 -0.043 0.000 0.823 15 S HN 0.328 nan 8.310 nan 0.000 0.469 16 I N 1.232 121.695 120.570 -0.178 0.000 2.439 16 I HA -0.131 4.040 4.170 0.001 0.000 0.251 16 I C 2.458 178.414 176.117 -0.267 0.000 1.139 16 I CA 0.942 62.057 61.300 -0.309 0.000 1.438 16 I CB -0.221 37.643 38.000 -0.227 0.000 1.085 16 I HN 0.222 nan 8.210 nan 0.000 0.427 17 K N 1.171 121.454 120.400 -0.195 0.000 2.097 17 K HA -0.170 4.151 4.320 0.001 0.000 0.206 17 K C 1.721 178.211 176.600 -0.183 0.000 1.049 17 K CA 1.364 57.549 56.287 -0.170 0.000 0.933 17 K CB 0.035 32.495 32.500 -0.067 0.000 0.717 17 K HN 0.279 nan 8.250 nan 0.000 0.442 18 N N 0.787 119.395 118.700 -0.153 0.000 2.459 18 N HA -0.093 4.648 4.740 0.001 0.000 0.181 18 N C 1.478 176.879 175.510 -0.181 0.000 1.046 18 N CA 0.728 53.694 53.050 -0.140 0.000 0.904 18 N CB 0.044 38.471 38.487 -0.099 0.000 0.964 18 N HN 0.271 nan 8.380 nan 0.000 0.444 19 L N 0.395 121.472 121.223 -0.242 0.000 2.341 19 L HA 0.105 4.446 4.340 0.001 0.000 0.214 19 L C 0.582 177.270 176.870 -0.304 0.000 1.115 19 L CA 0.077 54.763 54.840 -0.257 0.000 0.820 19 L CB -0.221 41.634 42.059 -0.339 0.000 0.944 19 L HN 0.012 nan 8.230 nan 0.000 0.452 20 L N 0.915 121.884 121.223 -0.424 0.000 2.559 20 L HA 0.063 4.403 4.340 0.001 0.000 0.274 20 L C 1.396 177.957 176.870 -0.515 0.000 1.205 20 L CA 0.780 55.180 54.840 -0.733 0.000 0.907 20 L CB -0.041 41.327 42.059 -1.151 0.000 1.153 20 L HN 0.394 nan 8.230 nan 0.000 0.490 21 G N 2.463 111.075 108.800 -0.314 0.000 2.241 21 G HA2 -0.297 3.664 3.960 0.001 0.000 0.244 21 G HA3 -0.297 3.664 3.960 0.001 0.000 0.244 21 G C 0.926 175.800 174.900 -0.045 0.000 0.998 21 G CA 0.595 45.681 45.100 -0.024 0.000 0.621 21 G HN 0.637 nan 8.290 nan 0.000 0.519 22 K N -0.564 119.779 120.400 -0.096 0.000 2.324 22 K HA 0.553 4.874 4.320 0.001 0.000 0.222 22 K C 2.327 178.897 176.600 -0.049 0.000 1.107 22 K CA 1.011 57.261 56.287 -0.062 0.000 0.873 22 K CB -0.426 32.033 32.500 -0.068 0.000 1.270 22 K HN 0.199 nan 8.250 nan 0.000 0.456 23 V N 1.159 121.035 119.914 -0.064 0.000 2.599 23 V HA 0.165 4.285 4.120 0.001 0.000 0.245 23 V C 0.612 176.704 176.094 -0.002 0.000 1.046 23 V CA 0.852 63.154 62.300 0.004 0.000 1.065 23 V CB -0.104 31.726 31.823 0.011 0.000 0.703 23 V HN 0.173 nan 8.190 nan 0.000 0.464 24 I N 1.481 121.968 120.570 -0.140 0.000 2.390 24 I HA 0.362 4.533 4.170 0.001 0.000 0.283 24 I C -0.780 175.218 176.117 -0.199 0.000 1.016 24 I CA -0.087 61.034 61.300 -0.298 0.000 1.151 24 I CB 1.161 38.907 38.000 -0.422 0.000 1.293 24 I HN 0.069 nan 8.210 nan 0.000 0.458 25 L N 5.449 126.556 121.223 -0.194 0.000 2.352 25 L HA 0.472 4.812 4.340 0.001 0.000 0.269 25 L C 1.000 177.839 176.870 -0.053 0.000 1.034 25 L CA -0.816 54.010 54.840 -0.025 0.000 0.806 25 L CB 0.663 42.690 42.059 -0.054 0.000 1.244 25 L HN 0.624 nan 8.230 nan 0.000 0.447 26 N N 0.789 119.466 118.700 -0.039 0.000 2.740 26 N HA -0.227 4.514 4.740 0.001 0.000 0.248 26 N C -0.855 174.593 175.510 -0.104 0.000 1.062 26 N CA 0.720 53.695 53.050 -0.124 0.000 0.704 26 N CB -0.630 37.807 38.487 -0.084 0.000 0.968 26 N HN 0.626 nan 8.380 nan 0.000 0.547 27 Y N -1.278 118.984 120.300 -0.062 0.000 2.418 27 Y HA 0.695 5.246 4.550 0.001 0.000 0.327 27 Y C 0.612 176.577 175.900 0.107 0.000 1.309 27 Y CA -1.002 57.112 58.100 0.023 0.000 1.423 27 Y CB 0.721 39.129 38.460 -0.087 0.000 1.423 27 Y HN 0.006 nan 8.280 nan 0.000 0.532 28 S N -0.089 115.853 115.700 0.403 0.000 2.647 28 S HA 0.309 4.779 4.470 0.001 0.000 0.300 28 S C -0.085 174.739 174.600 0.373 0.000 1.129 28 S CA -0.687 57.648 58.200 0.225 0.000 1.029 28 S CB 1.053 64.324 63.200 0.117 0.000 1.007 28 S HN 0.754 nan 8.310 nan 0.000 0.484 29 E N 2.761 123.153 120.200 0.320 0.000 2.085 29 E HA -0.206 4.144 4.350 0.001 0.000 0.194 29 E C 1.756 178.451 176.600 0.158 0.000 0.994 29 E CA 1.926 58.483 56.400 0.261 0.000 0.801 29 E CB -0.056 29.766 29.700 0.204 0.000 0.743 29 E HN 0.927 nan 8.360 nan 0.000 0.453 30 E N 0.483 120.746 120.200 0.104 0.000 2.338 30 E HA -0.158 4.193 4.350 0.001 0.000 0.197 30 E C 1.047 177.650 176.600 0.006 0.000 1.007 30 E CA 1.025 57.459 56.400 0.057 0.000 0.849 30 E CB -0.166 29.550 29.700 0.027 0.000 0.774 30 E HN 0.129 nan 8.360 nan 0.000 0.506 31 N N 0.562 119.241 118.700 -0.035 0.000 2.515 31 N HA 0.022 4.762 4.740 0.001 0.000 0.185 31 N C -0.571 174.771 175.510 -0.280 0.000 1.109 31 N CA 0.240 53.140 53.050 -0.251 0.000 0.903 31 N CB 0.505 38.693 38.487 -0.498 0.000 0.969 31 N HN 0.006 nan 8.380 nan 0.000 0.450 32 V N 2.863 122.756 119.914 -0.035 0.000 2.439 32 V HA 0.136 4.257 4.120 0.001 0.000 0.271 32 V C 0.626 176.678 176.094 -0.071 0.000 1.040 32 V CA -0.220 62.063 62.300 -0.030 0.000 1.002 32 V CB 0.432 32.141 31.823 -0.191 0.000 1.000 32 V HN 0.146 nan 8.190 nan 0.000 0.477 33 R N 3.557 124.067 120.500 0.017 0.000 2.603 33 R HA 0.397 4.738 4.340 0.001 0.000 0.231 33 R C 1.273 177.735 176.300 0.269 0.000 1.263 33 R CA -0.801 55.378 56.100 0.132 0.000 1.102 33 R CB 0.262 30.605 30.300 0.072 0.000 1.527 33 R HN 0.614 nan 8.270 nan 0.000 0.554 34 E N 0.895 121.244 120.200 0.249 0.000 2.085 34 E HA -0.217 4.133 4.350 0.001 0.000 0.194 34 E C 0.287 177.021 176.600 0.224 0.000 0.994 34 E CA 1.988 58.527 56.400 0.232 0.000 0.801 34 E CB -0.175 29.609 29.700 0.141 0.000 0.743 34 E HN 0.674 nan 8.360 nan 0.000 0.453 35 N N -1.377 117.460 118.700 0.228 0.000 2.471 35 N HA 0.335 5.075 4.740 0.001 0.000 0.270 35 N C -0.303 175.353 175.510 0.245 0.000 1.490 35 N CA 0.118 53.289 53.050 0.201 0.000 0.850 35 N CB 1.182 39.756 38.487 0.145 0.000 1.411 35 N HN 0.163 nan 8.380 nan 0.000 0.488 36 G N -0.837 108.158 108.800 0.325 0.000 2.451 36 G HA2 0.347 4.308 3.960 0.001 0.000 0.292 36 G HA3 0.347 4.308 3.960 0.001 0.000 0.292 36 G C -2.525 172.647 174.900 0.453 0.000 1.427 36 G CA -0.940 44.409 45.100 0.416 0.000 0.792 36 G HN 0.111 nan 8.290 nan 0.000 0.498 37 Y N 0.748 121.304 120.300 0.427 0.000 2.393 37 Y HA 0.606 5.157 4.550 0.001 0.000 0.341 37 Y C -0.963 175.113 175.900 0.292 0.000 0.988 37 Y CA -0.885 57.417 58.100 0.336 0.000 1.078 37 Y CB 2.143 40.871 38.460 0.447 0.000 1.203 37 Y HN 0.351 nan 8.280 nan 0.000 0.453 38 D N 6.341 126.441 120.400 -0.499 0.000 2.380 38 D HA 0.161 4.801 4.640 0.001 0.000 0.230 38 D C -0.385 175.773 176.300 -0.238 0.000 1.154 38 D CA -0.000 53.842 54.000 -0.262 0.000 0.859 38 D CB 0.917 41.557 40.800 -0.268 0.000 1.045 38 D HN 0.664 nan 8.370 nan 0.000 0.495 39 L N 2.813 124.143 121.223 0.179 0.000 2.456 39 L HA 0.237 4.577 4.340 0.001 0.000 0.272 39 L C 0.059 177.046 176.870 0.194 0.000 1.189 39 L CA -0.022 55.024 54.840 0.344 0.000 0.846 39 L CB 0.415 42.703 42.059 0.383 0.000 1.111 39 L HN 0.219 nan 8.230 nan 0.000 0.475 40 R N 5.010 125.627 120.500 0.194 0.000 2.832 40 R HA 0.581 4.921 4.340 0.001 0.000 0.271 40 R C -0.815 175.556 176.300 0.117 0.000 0.996 40 R CA -0.883 55.277 56.100 0.101 0.000 0.977 40 R CB 1.815 32.150 30.300 0.059 0.000 1.168 40 R HN 0.704 nan 8.270 nan 0.000 0.482 41 I N -1.723 118.883 120.570 0.060 0.000 2.359 41 I HA 0.553 4.723 4.170 0.001 0.000 0.294 41 I C -0.438 175.744 176.117 0.108 0.000 0.987 41 I CA -0.518 60.857 61.300 0.124 0.000 1.225 41 I CB 1.343 39.330 38.000 -0.020 0.000 1.366 41 I HN 0.472 nan 8.210 nan 0.000 0.466 42 c N 3.285 121.994 118.600 0.181 0.000 3.387 42 c HA 1.004 5.574 4.570 0.001 0.000 0.361 42 c C 0.436 174.632 174.090 0.178 0.000 3.137 42 c CA 0.345 56.684 56.329 0.018 0.000 1.405 42 c CB 1.265 43.783 42.510 0.014 0.000 3.576 42 c HN 1.356 nan 8.230 nan 0.000 0.496 43 G N 0.953 109.801 108.800 0.081 0.000 2.629 43 G HA2 -0.020 3.941 3.960 0.001 0.000 0.686 43 G HA3 -0.020 3.941 3.960 0.001 0.000 0.686 43 G C -0.459 174.542 174.900 0.169 0.000 1.232 43 G CA 0.068 45.282 45.100 0.190 0.000 0.803 43 G HN 0.694 nan 8.290 nan 0.000 0.638 44 D N 0.514 121.010 120.400 0.161 0.000 2.277 44 D HA 0.040 4.680 4.640 0.001 0.000 0.208 44 D C 1.088 177.518 176.300 0.216 0.000 0.962 44 D CA 1.361 55.445 54.000 0.140 0.000 0.865 44 D CB 0.304 41.162 40.800 0.096 0.000 0.939 44 D HN 0.546 nan 8.370 nan 0.000 0.510 45 K N -0.635 119.914 120.400 0.247 0.000 2.533 45 K HA 0.420 4.740 4.320 0.001 0.000 0.272 45 K C -1.122 175.559 176.600 0.135 0.000 0.985 45 K CA -0.927 55.435 56.287 0.125 0.000 0.876 45 K CB 2.463 34.868 32.500 -0.160 0.000 1.452 45 K HN -0.069 nan 8.250 nan 0.000 0.439 46 Y N -1.796 118.291 120.300 -0.356 0.000 2.638 46 Y HA 0.676 5.226 4.550 0.001 0.000 0.339 46 Y C -1.504 173.950 175.900 -0.743 0.000 1.084 46 Y CA -1.286 56.549 58.100 -0.442 0.000 1.068 46 Y CB 1.130 39.260 38.460 -0.550 0.000 1.294 46 Y HN 0.458 nan 8.280 nan 0.000 0.480 47 Y N 0.313 120.482 120.300 -0.218 0.000 2.462 47 Y HA 0.417 4.967 4.550 0.001 0.000 0.346 47 Y C -0.540 175.235 175.900 -0.209 0.000 0.976 47 Y CA -1.147 56.807 58.100 -0.242 0.000 1.044 47 Y CB 2.295 40.668 38.460 -0.145 0.000 1.230 47 Y HN 0.706 nan 8.280 nan 0.000 0.455 48 E N 2.682 122.805 120.200 -0.128 0.000 2.158 48 E HA 0.427 4.777 4.350 0.001 0.000 0.271 48 E C -1.655 174.819 176.600 -0.211 0.000 0.911 48 E CA -0.908 55.289 56.400 -0.338 0.000 0.767 48 E CB 0.949 30.474 29.700 -0.291 0.000 1.120 48 E HN 0.555 nan 8.360 nan 0.000 0.405 49 L N 4.796 125.874 121.223 -0.241 0.000 2.410 49 L HA 0.049 4.389 4.340 0.001 0.000 0.273 49 L C 1.015 177.835 176.870 -0.083 0.000 1.152 49 L CA 0.404 55.167 54.840 -0.128 0.000 0.855 49 L CB 1.327 43.314 42.059 -0.121 0.000 1.129 49 L HN 0.634 nan 8.230 nan 0.000 0.463 50 V N -0.291 119.596 119.914 -0.046 0.000 3.572 50 V HA 0.313 4.433 4.120 0.001 0.000 0.260 50 V C 0.330 176.410 176.094 -0.023 0.000 1.324 50 V CA -0.120 62.176 62.300 -0.006 0.000 1.068 50 V CB -0.024 31.799 31.823 0.000 0.000 0.837 50 V HN 0.768 nan 8.190 nan 0.000 0.450 51 Q N 0.604 120.381 119.800 -0.038 0.000 2.331 51 Q HA 0.603 4.943 4.340 0.001 0.000 0.272 51 Q C 0.187 176.158 176.000 -0.048 0.000 1.062 51 Q CA -0.233 55.546 55.803 -0.039 0.000 0.806 51 Q CB 2.331 31.052 28.738 -0.028 0.000 1.312 51 Q HN 0.553 nan 8.270 nan 0.000 0.431 52 G N 1.261 110.030 108.800 -0.051 0.000 2.690 52 G HA2 0.371 4.332 3.960 0.001 0.000 0.239 52 G HA3 0.371 4.332 3.960 0.001 0.000 0.239 52 G C -0.426 174.450 174.900 -0.041 0.000 1.233 52 G CA 0.256 45.326 45.100 -0.050 0.000 0.847 52 G HN 0.648 nan 8.290 nan 0.000 0.588 53 A N 0.310 123.106 122.820 -0.039 0.000 2.282 53 A HA 0.680 5.001 4.320 0.001 0.000 0.319 53 A C 0.171 177.738 177.584 -0.029 0.000 1.121 53 A CA -0.594 51.423 52.037 -0.034 0.000 0.836 53 A CB 0.927 19.907 19.000 -0.034 0.000 1.146 53 A HN 0.631 nan 8.150 nan 0.000 0.494 54 E N 1.585 121.769 120.200 -0.025 0.000 3.303 54 E HA 0.280 4.630 4.350 0.001 0.000 0.215 54 E C -1.006 175.582 176.600 -0.020 0.000 1.181 54 E CA -0.131 56.256 56.400 -0.022 0.000 0.998 54 E CB 0.622 30.311 29.700 -0.020 0.000 1.312 54 E HN 0.584 nan 8.360 nan 0.000 0.412 55 L N 2.477 123.688 121.223 -0.021 0.000 2.461 55 L HA 0.116 4.457 4.340 0.001 0.000 0.272 55 L C -0.732 176.129 176.870 -0.016 0.000 1.197 55 L CA -0.830 53.999 54.840 -0.019 0.000 0.836 55 L CB 0.134 42.181 42.059 -0.020 0.000 1.105 55 L HN 0.293 nan 8.230 nan 0.000 0.477 56 P HA 0.022 nan 4.420 nan 0.000 0.245 56 P C 0.682 177.972 177.300 -0.016 0.000 1.203 56 P CA 0.439 63.529 63.100 -0.016 0.000 0.792 56 P CB 0.493 32.185 31.700 -0.013 0.000 0.997 57 E N 1.017 121.208 120.200 -0.015 0.000 2.077 57 E HA -0.104 4.246 4.350 0.001 0.000 0.193 57 E C 1.155 177.745 176.600 -0.017 0.000 0.989 57 E CA 1.153 57.544 56.400 -0.015 0.000 0.800 57 E CB -0.290 29.402 29.700 -0.013 0.000 0.746 57 E HN 0.248 nan 8.360 nan 0.000 0.452 58 K N 1.139 121.528 120.400 -0.019 0.000 2.425 58 K HA 0.128 4.448 4.320 0.001 0.000 0.259 58 K C -0.763 175.821 176.600 -0.026 0.000 0.978 58 K CA -0.706 55.568 56.287 -0.022 0.000 0.883 58 K CB 0.614 33.102 32.500 -0.021 0.000 1.110 58 K HN -0.243 nan 8.250 nan 0.000 0.436 59 K N 1.473 121.855 120.400 -0.030 0.000 2.149 59 K HA 0.236 4.557 4.320 0.001 0.000 0.245 59 K C 0.114 176.690 176.600 -0.039 0.000 1.024 59 K CA -0.327 55.938 56.287 -0.036 0.000 0.899 59 K CB 0.700 33.174 32.500 -0.043 0.000 1.038 59 K HN 0.736 nan 8.250 nan 0.000 0.496 60 A N 0.943 123.736 122.820 -0.045 0.000 2.425 60 A HA 0.216 4.537 4.320 0.001 0.000 0.242 60 A C -0.137 177.418 177.584 -0.049 0.000 1.077 60 A CA -0.000 52.009 52.037 -0.047 0.000 0.781 60 A CB -0.102 18.866 19.000 -0.053 0.000 1.020 60 A HN 0.537 nan 8.150 nan 0.000 0.494 61 T N 2.638 117.166 114.554 -0.044 0.000 2.749 61 T HA 0.459 4.809 4.350 0.001 0.000 0.295 61 T C -0.045 174.632 174.700 -0.038 0.000 0.936 61 T CA 0.189 62.266 62.100 -0.038 0.000 1.060 61 T CB -0.174 68.677 68.868 -0.028 0.000 0.904 61 T HN 0.391 nan 8.240 nan 0.000 0.500 62 L N 3.460 124.664 121.223 -0.033 0.000 2.322 62 L HA 0.602 4.942 4.340 0.001 0.000 0.279 62 L C 0.532 177.423 176.870 0.034 0.000 1.036 62 L CA -0.982 53.855 54.840 -0.005 0.000 0.807 62 L CB 1.351 43.397 42.059 -0.021 0.000 1.226 62 L HN 0.438 nan 8.230 nan 0.000 0.433 63 R N 2.351 122.867 120.500 0.027 0.000 2.343 63 R HA 0.253 4.594 4.340 0.001 0.000 0.320 63 R C -0.525 175.759 176.300 -0.026 0.000 0.956 63 R CA -0.509 55.587 56.100 -0.007 0.000 0.836 63 R CB 1.273 31.540 30.300 -0.054 0.000 1.151 63 R HN 0.640 nan 8.270 nan 0.000 0.450 64 E N 5.082 125.271 120.200 -0.019 0.000 2.289 64 E HA 0.221 4.571 4.350 0.001 0.000 0.278 64 E C -0.873 175.520 176.600 -0.345 0.000 1.032 64 E CA -0.337 55.932 56.400 -0.218 0.000 0.854 64 E CB 0.763 30.453 29.700 -0.017 0.000 1.046 64 E HN 0.513 nan 8.360 nan 0.000 0.409 65 I N 3.281 123.488 120.570 -0.606 0.000 2.582 65 I HA 0.173 4.343 4.170 0.001 0.000 0.292 65 I C -0.172 175.736 176.117 -0.348 0.000 1.066 65 I CA -0.866 60.120 61.300 -0.523 0.000 1.053 65 I CB 2.002 39.483 38.000 -0.866 0.000 1.241 65 I HN 0.560 nan 8.210 nan 0.000 0.421 66 E N 4.901 125.045 120.200 -0.092 0.000 2.351 66 E HA 0.016 4.366 4.350 0.001 0.000 0.266 66 E C -1.150 175.627 176.600 0.294 0.000 1.031 66 E CA -0.227 56.218 56.400 0.075 0.000 0.911 66 E CB 0.592 30.335 29.700 0.071 0.000 0.986 66 E HN 0.327 nan 8.360 nan 0.000 0.446 67 F N 6.554 126.621 119.950 0.196 0.000 2.406 67 F HA 0.223 4.750 4.527 0.000 0.000 0.358 67 F C 0.418 176.290 175.800 0.122 0.000 1.161 67 F CA -0.793 57.366 58.000 0.265 0.000 1.185 67 F CB 0.026 39.189 39.000 0.271 0.000 1.421 67 F HN 0.532 nan 8.300 nan 0.000 0.576 68 K N 2.345 122.987 120.400 0.402 0.000 2.049 68 K HA -0.027 4.294 4.320 0.001 0.000 0.214 68 K C 0.809 177.454 176.600 0.075 0.000 1.026 68 K CA 0.927 57.317 56.287 0.173 0.000 0.954 68 K CB 0.197 32.779 32.500 0.138 0.000 0.838 68 K HN 0.302 nan 8.250 nan 0.000 0.450 69 E N -0.607 119.653 120.200 0.101 0.000 2.500 69 E HA 0.181 4.532 4.350 0.001 0.000 0.217 69 E C -0.563 176.085 176.600 0.080 0.000 0.848 69 E CA 0.127 56.541 56.400 0.023 0.000 1.217 69 E CB 0.962 30.668 29.700 0.011 0.000 1.217 69 E HN 0.042 nan 8.360 nan 0.000 0.573 70 R N -0.225 120.373 120.500 0.164 0.000 2.564 70 R HA 0.704 5.044 4.340 0.001 0.000 0.284 70 R C -1.373 174.987 176.300 0.099 0.000 1.031 70 R CA -0.709 55.473 56.100 0.136 0.000 0.904 70 R CB 2.136 32.466 30.300 0.051 0.000 1.199 70 R HN 0.007 nan 8.270 nan 0.000 0.443 71 A N 4.500 127.263 122.820 -0.096 0.000 2.276 71 A HA 0.443 4.763 4.320 0.001 0.000 0.300 71 A C -0.054 177.370 177.584 -0.268 0.000 1.235 71 A CA -0.533 51.182 52.037 -0.536 0.000 0.867 71 A CB 0.348 18.634 19.000 -1.190 0.000 1.137 71 A HN 0.457 nan 8.150 nan 0.000 0.527 72 I N 3.425 123.938 120.570 -0.094 0.000 2.342 72 I HA 0.295 4.465 4.170 0.001 0.000 0.291 72 I C -0.532 175.512 176.117 -0.122 0.000 1.010 72 I CA -0.365 60.912 61.300 -0.037 0.000 1.308 72 I CB 0.711 38.739 38.000 0.046 0.000 1.400 72 I HN 0.403 nan 8.210 nan 0.000 0.488 73 L N 5.461 126.587 121.223 -0.161 0.000 2.346 73 L HA 0.438 4.779 4.340 0.001 0.000 0.276 73 L C 0.388 177.278 176.870 0.034 0.000 1.006 73 L CA -0.079 54.579 54.840 -0.304 0.000 0.817 73 L CB 1.812 43.665 42.059 -0.344 0.000 1.272 73 L HN 0.465 nan 8.230 nan 0.000 0.421 74 S N 1.155 116.977 115.700 0.203 0.000 2.578 74 S HA 0.746 5.216 4.470 0.001 0.000 0.283 74 S C 0.165 174.908 174.600 0.238 0.000 1.195 74 S CA -0.719 57.556 58.200 0.124 0.000 1.050 74 S CB 1.566 64.701 63.200 -0.109 0.000 1.012 74 S HN 0.768 nan 8.310 nan 0.000 0.511 75 A N 2.291 125.213 122.820 0.170 0.000 2.520 75 A HA 0.304 4.624 4.320 0.001 0.000 0.235 75 A C 0.644 178.380 177.584 0.254 0.000 1.065 75 A CA -0.143 51.976 52.037 0.138 0.000 0.764 75 A CB -0.784 18.241 19.000 0.041 0.000 1.002 75 A HN 1.051 nan 8.150 nan 0.000 0.502 76 N N -0.445 118.327 118.700 0.120 0.000 2.735 76 N HA -0.185 4.556 4.740 0.001 0.000 0.248 76 N C -0.865 174.606 175.510 -0.066 0.000 1.083 76 N CA 1.452 54.519 53.050 0.027 0.000 0.703 76 N CB -1.666 36.796 38.487 -0.042 0.000 1.005 76 N HN 0.840 nan 8.380 nan 0.000 0.550 77 H N -1.461 117.648 119.070 0.064 0.000 2.717 77 H HA 0.526 5.082 4.556 0.001 0.000 0.366 77 H C -0.441 174.880 175.328 -0.011 0.000 1.132 77 H CA -0.392 55.640 56.048 -0.027 0.000 1.180 77 H CB 1.525 31.236 29.762 -0.084 0.000 1.678 77 H HN -0.061 nan 8.280 nan 0.000 0.537 78 T N 2.730 117.241 114.554 -0.072 0.000 2.795 78 T HA 0.377 4.728 4.350 0.001 0.000 0.282 78 T C -0.847 173.732 174.700 -0.202 0.000 0.980 78 T CA -0.488 61.613 62.100 0.002 0.000 1.012 78 T CB 0.194 69.061 68.868 -0.001 0.000 0.936 78 T HN 0.320 nan 8.240 nan 0.000 0.457 79 Y N 1.655 122.008 120.300 0.088 0.000 2.429 79 Y HA 0.565 5.115 4.550 0.001 0.000 0.342 79 Y C -0.034 175.759 175.900 -0.177 0.000 1.004 79 Y CA -1.247 56.814 58.100 -0.065 0.000 1.075 79 Y CB 1.337 39.726 38.460 -0.119 0.000 1.214 79 Y HN 0.350 nan 8.280 nan 0.000 0.455 80 L N 4.138 125.296 121.223 -0.108 0.000 2.296 80 L HA 0.512 4.852 4.340 0.001 0.000 0.286 80 L C -1.273 175.492 176.870 -0.174 0.000 1.023 80 L CA -0.462 54.356 54.840 -0.036 0.000 0.812 80 L CB 0.705 42.807 42.059 0.072 0.000 1.223 80 L HN 0.484 nan 8.230 nan 0.000 0.421 81 F N 0.877 120.984 119.950 0.262 0.000 2.532 81 F HA 0.352 4.879 4.527 0.000 0.000 0.321 81 F C 0.406 176.351 175.800 0.242 0.000 1.089 81 F CA -0.775 57.380 58.000 0.257 0.000 0.926 81 F CB 1.855 40.976 39.000 0.201 0.000 1.168 81 F HN 0.424 nan 8.300 nan 0.000 0.459 82 E N 1.828 122.311 120.200 0.471 0.000 2.259 82 E HA 0.348 4.699 4.350 0.001 0.000 0.281 82 E C -0.445 176.343 176.600 0.313 0.000 1.027 82 E CA -0.530 56.075 56.400 0.342 0.000 0.838 82 E CB 0.962 30.852 29.700 0.317 0.000 1.066 82 E HN 0.678 nan 8.360 nan 0.000 0.401 83 S N 2.924 118.781 115.700 0.262 0.000 2.585 83 S HA 0.021 4.492 4.470 0.001 0.000 0.273 83 S C 1.082 175.793 174.600 0.184 0.000 1.339 83 S CA -0.816 57.528 58.200 0.240 0.000 1.028 83 S CB 1.184 64.560 63.200 0.293 0.000 0.906 83 S HN 0.728 nan 8.310 nan 0.000 0.528 84 c N 1.342 120.031 118.600 0.148 0.000 2.466 84 c HA 0.077 4.647 4.570 0.001 0.000 0.278 84 c C 1.179 175.297 174.090 0.048 0.000 1.288 84 c CA 0.394 56.773 56.329 0.083 0.000 1.722 84 c CB -1.482 41.064 42.510 0.059 0.000 2.017 84 c HN 0.870 nan 8.230 nan 0.000 0.488 85 E N 1.299 121.527 120.200 0.048 0.000 2.373 85 E HA 0.262 4.613 4.350 0.001 0.000 0.267 85 E C -0.009 176.453 176.600 -0.231 0.000 1.032 85 E CA 0.303 56.613 56.400 -0.149 0.000 0.889 85 E CB 0.336 29.853 29.700 -0.306 0.000 0.984 85 E HN 0.415 nan 8.360 nan 0.000 0.425 86 E N 2.034 122.043 120.200 -0.319 0.000 2.191 86 E HA 0.344 4.694 4.350 0.001 0.000 0.274 86 E C -1.076 175.286 176.600 -0.396 0.000 0.948 86 E CA -0.604 55.685 56.400 -0.185 0.000 0.802 86 E CB 0.730 30.383 29.700 -0.078 0.000 1.137 86 E HN 0.279 nan 8.360 nan 0.000 0.397 87 F N 2.251 122.249 119.950 0.080 0.000 2.492 87 F HA 0.342 4.869 4.527 0.000 0.000 0.327 87 F C 0.529 176.348 175.800 0.031 0.000 1.079 87 F CA -0.870 57.184 58.000 0.090 0.000 0.967 87 F CB 1.438 40.553 39.000 0.192 0.000 1.169 87 F HN 0.296 nan 8.300 nan 0.000 0.472 88 N N 2.888 121.717 118.700 0.214 0.000 2.727 88 N HA 0.202 4.942 4.740 0.001 0.000 0.252 88 N C -1.417 174.176 175.510 0.138 0.000 1.283 88 N CA -0.383 52.731 53.050 0.106 0.000 0.782 88 N CB 0.306 38.816 38.487 0.039 0.000 1.199 88 N HN 0.359 nan 8.380 nan 0.000 0.520 89 M N 2.728 122.433 119.600 0.175 0.000 2.219 89 M HA 0.320 4.800 4.480 0.001 0.000 0.353 89 M C -2.046 174.315 176.300 0.101 0.000 1.304 89 M CA -1.953 53.445 55.300 0.164 0.000 1.115 89 M CB 0.221 32.930 32.600 0.183 0.000 1.664 89 M HN 0.304 nan 8.290 nan 0.000 0.459 90 P HA 0.235 nan 4.420 nan 0.000 0.279 90 P C -0.149 177.184 177.300 0.055 0.000 1.252 90 P CA -0.328 62.805 63.100 0.055 0.000 0.811 90 P CB 0.629 32.355 31.700 0.043 0.000 1.035 91 A N 1.005 123.850 122.820 0.041 0.000 2.264 91 A HA -0.133 4.188 4.320 0.001 0.000 0.207 91 A C 1.495 179.100 177.584 0.035 0.000 1.196 91 A CA 1.364 53.423 52.037 0.037 0.000 0.778 91 A CB -1.283 17.733 19.000 0.027 0.000 0.779 91 A HN 0.572 nan 8.150 nan 0.000 0.483 92 D N -2.026 118.398 120.400 0.039 0.000 2.389 92 D HA 0.276 4.916 4.640 0.001 0.000 0.206 92 D C -0.036 176.293 176.300 0.049 0.000 1.055 92 D CA 0.224 54.246 54.000 0.036 0.000 0.856 92 D CB 0.155 40.972 40.800 0.029 0.000 0.957 92 D HN 0.244 nan 8.370 nan 0.000 0.509 93 L N 0.129 121.392 121.223 0.066 0.000 2.393 93 L HA 0.797 5.138 4.340 0.001 0.000 0.260 93 L C -1.401 175.519 176.870 0.082 0.000 1.002 93 L CA -0.795 54.100 54.840 0.093 0.000 0.818 93 L CB 2.111 44.256 42.059 0.144 0.000 1.369 93 L HN -0.081 nan 8.230 nan 0.000 0.412 94 A N 2.123 124.980 122.820 0.062 0.000 2.515 94 A HA 0.905 5.225 4.320 0.001 0.000 0.296 94 A C -1.811 175.731 177.584 -0.071 0.000 1.094 94 A CA -0.580 51.454 52.037 -0.006 0.000 0.718 94 A CB 1.991 20.977 19.000 -0.023 0.000 1.307 94 A HN 0.378 nan 8.150 nan 0.000 0.408 95 V N 1.492 121.290 119.914 -0.193 0.000 2.588 95 V HA 0.460 4.580 4.120 0.001 0.000 0.304 95 V C -0.849 175.068 176.094 -0.294 0.000 1.042 95 V CA -0.501 61.580 62.300 -0.366 0.000 0.877 95 V CB 1.460 32.914 31.823 -0.614 0.000 0.996 95 V HN 0.850 nan 8.190 nan 0.000 0.425 96 L N 6.469 127.537 121.223 -0.259 0.000 2.276 96 L HA 0.578 4.919 4.340 0.001 0.000 0.286 96 L C -0.345 176.412 176.870 -0.188 0.000 1.061 96 L CA 0.348 55.078 54.840 -0.183 0.000 0.807 96 L CB 0.727 42.708 42.059 -0.131 0.000 1.177 96 L HN 0.536 nan 8.230 nan 0.000 0.429 97 I N 5.339 125.823 120.570 -0.143 0.000 2.312 97 I HA 0.300 4.470 4.170 0.001 0.000 0.291 97 I C 0.487 176.613 176.117 0.015 0.000 1.031 97 I CA -0.240 61.013 61.300 -0.078 0.000 1.293 97 I CB 1.007 38.944 38.000 -0.104 0.000 1.403 97 I HN 0.761 nan 8.210 nan 0.000 0.484 98 T N 4.000 118.585 114.554 0.051 0.000 2.927 98 T HA 0.627 4.977 4.350 0.001 0.000 0.286 98 T C -0.591 174.191 174.700 0.137 0.000 1.040 98 T CA -0.857 61.284 62.100 0.069 0.000 1.010 98 T CB 1.966 70.837 68.868 0.004 0.000 1.177 98 T HN 0.264 nan 8.240 nan 0.000 0.546 99 L N 1.018 122.283 121.223 0.070 0.000 2.325 99 L HA 0.499 4.839 4.340 0.001 0.000 0.279 99 L C 0.230 177.096 176.870 -0.007 0.000 1.054 99 L CA -0.422 54.391 54.840 -0.046 0.000 0.804 99 L CB 0.763 42.794 42.059 -0.047 0.000 1.200 99 L HN 0.681 nan 8.230 nan 0.000 0.436 100 K N 2.619 122.973 120.400 -0.075 0.000 2.448 100 K HA 0.051 4.371 4.320 0.001 0.000 0.278 100 K C 1.205 177.789 176.600 -0.026 0.000 1.009 100 K CA 0.158 56.420 56.287 -0.042 0.000 0.995 100 K CB 0.733 33.170 32.500 -0.105 0.000 0.917 100 K HN 0.777 nan 8.250 nan 0.000 0.481 101 S N 1.239 116.939 115.700 -0.001 0.000 2.387 101 S HA -0.191 4.280 4.470 0.001 0.000 0.230 101 S C 1.951 176.556 174.600 0.009 0.000 1.035 101 S CA 1.912 60.120 58.200 0.014 0.000 1.014 101 S CB -0.157 63.053 63.200 0.017 0.000 0.836 101 S HN 0.817 nan 8.310 nan 0.000 0.466 102 T N 1.317 115.862 114.554 -0.015 0.000 2.759 102 T HA -0.059 4.292 4.350 0.001 0.000 0.269 102 T C 1.625 176.342 174.700 0.029 0.000 1.042 102 T CA 0.989 63.085 62.100 -0.006 0.000 1.140 102 T CB -0.301 68.544 68.868 -0.038 0.000 0.864 102 T HN 0.138 nan 8.240 nan 0.000 0.455 103 L N 0.811 122.034 121.223 0.000 0.000 2.072 103 L HA 0.243 4.583 4.340 0.001 0.000 0.205 103 L C 2.855 179.849 176.870 0.207 0.000 1.079 103 L CA 1.626 56.505 54.840 0.065 0.000 0.752 103 L CB -0.968 41.019 42.059 -0.120 0.000 0.906 103 L HN 0.301 nan 8.230 nan 0.000 0.436 104 A N -0.541 122.342 122.820 0.104 0.000 1.877 104 A HA -0.206 4.114 4.320 0.001 0.000 0.216 104 A C 2.381 180.026 177.584 0.101 0.000 1.186 104 A CA 1.563 53.663 52.037 0.104 0.000 0.620 104 A CB -0.476 18.562 19.000 0.062 0.000 0.822 104 A HN 0.362 nan 8.150 nan 0.000 0.443 105 R N -0.659 119.889 120.500 0.080 0.000 2.280 105 R HA -0.002 4.338 4.340 0.001 0.000 0.207 105 R C 0.215 176.555 176.300 0.067 0.000 1.043 105 R CA 1.104 57.240 56.100 0.061 0.000 1.006 105 R CB -0.240 30.083 30.300 0.038 0.000 0.885 105 R HN 0.574 nan 8.270 nan 0.000 0.467 106 N N -0.552 118.222 118.700 0.122 0.000 2.321 106 N HA 0.121 4.862 4.740 0.001 0.000 0.242 106 N C -0.110 175.425 175.510 0.041 0.000 1.141 106 N CA 0.267 53.387 53.050 0.116 0.000 0.864 106 N CB 1.677 40.285 38.487 0.202 0.000 1.100 106 N HN 0.203 nan 8.380 nan 0.000 0.510 107 G N 0.213 109.036 108.800 0.038 0.000 2.171 107 G HA2 -0.265 3.696 3.960 0.001 0.000 0.238 107 G HA3 -0.265 3.696 3.960 0.001 0.000 0.238 107 G C -0.452 174.257 174.900 -0.317 0.000 1.039 107 G CA -0.271 44.808 45.100 -0.035 0.000 0.759 107 G HN 0.245 nan 8.290 nan 0.000 0.501 108 F N -0.699 119.305 119.950 0.091 0.000 2.508 108 F HA 0.787 5.314 4.527 0.001 0.000 0.325 108 F C 0.604 176.438 175.800 0.056 0.000 1.090 108 F CA -1.068 56.975 58.000 0.072 0.000 0.945 108 F CB 1.741 40.764 39.000 0.037 0.000 1.156 108 F HN -0.013 nan 8.300 nan 0.000 0.463 109 L N 2.392 123.751 121.223 0.226 0.000 2.333 109 L HA 0.960 5.300 4.340 0.001 0.000 0.269 109 L C -0.688 176.285 176.870 0.171 0.000 1.010 109 L CA -0.972 53.958 54.840 0.150 0.000 0.818 109 L CB 2.089 44.205 42.059 0.094 0.000 1.306 109 L HN 0.775 nan 8.230 nan 0.000 0.430 110 A N 2.345 125.246 122.820 0.135 0.000 2.565 110 A HA 0.765 5.085 4.320 0.001 0.000 0.298 110 A C -2.840 174.810 177.584 0.111 0.000 1.062 110 A CA -0.787 51.343 52.037 0.156 0.000 0.723 110 A CB 1.357 20.485 19.000 0.213 0.000 1.282 110 A HN 0.455 nan 8.150 nan 0.000 0.400 111 P HA 0.660 nan 4.420 nan 0.000 0.283 111 P C -2.832 174.500 177.300 0.052 0.000 1.271 111 P CA -1.325 61.809 63.100 0.057 0.000 0.841 111 P CB 0.630 32.353 31.700 0.039 0.000 1.122 112 P HA 0.190 nan 4.420 nan 0.000 0.280 112 P C -0.522 176.769 177.300 -0.014 0.000 1.244 112 P CA 0.147 63.253 63.100 0.010 0.000 0.784 112 P CB 0.787 32.486 31.700 -0.002 0.000 0.913 113 T N -0.894 113.637 114.554 -0.038 0.000 2.841 113 T HA 0.618 4.969 4.350 0.001 0.000 0.296 113 T C -0.681 173.951 174.700 -0.114 0.000 1.166 113 T CA -0.722 61.334 62.100 -0.073 0.000 1.007 113 T CB 1.176 69.993 68.868 -0.084 0.000 1.253 113 T HN 0.152 nan 8.240 nan 0.000 0.511 114 V N 1.176 121.007 119.914 -0.139 0.000 2.735 114 V HA 0.522 4.642 4.120 0.001 0.000 0.310 114 V C -0.438 175.515 176.094 -0.234 0.000 1.061 114 V CA -1.037 61.161 62.300 -0.170 0.000 0.913 114 V CB 1.824 33.572 31.823 -0.125 0.000 1.005 114 V HN 0.872 nan 8.190 nan 0.000 0.428 115 I N 3.788 124.188 120.570 -0.283 0.000 2.297 115 I HA 0.312 4.482 4.170 0.001 0.000 0.291 115 I C -0.203 175.795 176.117 -0.198 0.000 1.033 115 I CA -0.353 60.735 61.300 -0.354 0.000 1.253 115 I CB 0.764 38.496 38.000 -0.447 0.000 1.396 115 I HN 0.577 nan 8.210 nan 0.000 0.476 116 D N 5.385 125.700 120.400 -0.142 0.000 2.339 116 D HA 0.274 4.915 4.640 0.001 0.000 0.245 116 D C 0.327 176.653 176.300 0.044 0.000 1.115 116 D CA -0.217 53.760 54.000 -0.038 0.000 0.917 116 D CB 1.489 42.273 40.800 -0.026 0.000 1.192 116 D HN 0.555 nan 8.370 nan 0.000 0.428 117 A N 0.406 123.250 122.820 0.041 0.000 2.565 117 A HA 0.393 4.714 4.320 0.001 0.000 0.237 117 A C 1.428 179.063 177.584 0.084 0.000 1.053 117 A CA 0.789 52.865 52.037 0.064 0.000 0.755 117 A CB -0.246 18.781 19.000 0.045 0.000 0.980 117 A HN 0.844 nan 8.150 nan 0.000 0.506 118 G N 0.401 109.258 108.800 0.095 0.000 2.217 118 G HA2 -0.282 3.679 3.960 0.001 0.000 0.246 118 G HA3 -0.282 3.679 3.960 0.001 0.000 0.246 118 G C 0.248 175.211 174.900 0.105 0.000 0.990 118 G CA 0.510 45.659 45.100 0.082 0.000 0.627 118 G HN 1.639 nan 8.290 nan 0.000 0.522 119 Y N 2.519 122.835 120.300 0.027 0.000 2.610 119 Y HA 0.487 5.038 4.550 0.001 0.000 0.332 119 Y C 0.573 176.514 175.900 0.068 0.000 1.201 119 Y CA 0.394 58.514 58.100 0.033 0.000 1.465 119 Y CB 0.505 38.971 38.460 0.009 0.000 1.283 119 Y HN 0.191 nan 8.280 nan 0.000 0.563 120 K N 4.568 124.519 120.400 -0.749 0.000 2.397 120 K HA 0.685 5.005 4.320 0.001 0.000 0.253 120 K C -0.428 175.756 176.600 -0.693 0.000 0.932 120 K CA -0.340 55.651 56.287 -0.492 0.000 0.795 120 K CB 1.805 34.165 32.500 -0.233 0.000 1.159 120 K HN 1.013 nan 8.250 nan 0.000 0.424 121 G N 1.951 110.578 108.800 -0.289 0.000 2.353 121 G HA2 -0.115 3.845 3.960 0.001 0.000 0.615 121 G HA3 -0.115 3.845 3.960 0.001 0.000 0.615 121 G C -1.339 173.681 174.900 0.199 0.000 1.280 121 G CA -1.062 43.980 45.100 -0.097 0.000 1.000 121 G HN 0.412 nan 8.290 nan 0.000 0.516 122 K N -1.222 119.308 120.400 0.216 0.000 2.120 122 K HA 0.620 4.940 4.320 0.001 0.000 0.245 122 K C -0.250 176.595 176.600 0.407 0.000 1.024 122 K CA -0.467 56.003 56.287 0.305 0.000 0.906 122 K CB 1.880 34.499 32.500 0.199 0.000 1.051 122 K HN 0.652 nan 8.250 nan 0.000 0.491 123 V N 1.782 121.918 119.914 0.370 0.000 2.680 123 V HA 0.260 4.380 4.120 0.001 0.000 0.309 123 V C -1.275 174.920 176.094 0.168 0.000 1.052 123 V CA -0.860 61.577 62.300 0.229 0.000 0.908 123 V CB 1.799 33.676 31.823 0.089 0.000 1.001 123 V HN 0.677 nan 8.190 nan 0.000 0.431 124 N N 4.745 123.514 118.700 0.115 0.000 2.437 124 N HA 0.392 5.133 4.740 0.001 0.000 0.259 124 N C -0.496 175.062 175.510 0.079 0.000 0.983 124 N CA -0.121 53.004 53.050 0.126 0.000 0.937 124 N CB 1.818 40.367 38.487 0.103 0.000 1.122 124 N HN 0.650 nan 8.380 nan 0.000 0.499 125 V N -0.340 119.643 119.914 0.115 0.000 2.617 125 V HA 0.843 4.964 4.120 0.001 0.000 0.298 125 V C 0.290 176.503 176.094 0.198 0.000 1.048 125 V CA -1.100 61.239 62.300 0.066 0.000 0.964 125 V CB 1.300 33.049 31.823 -0.124 0.000 1.004 125 V HN 0.585 nan 8.190 nan 0.000 0.466 126 A N 5.677 128.600 122.820 0.172 0.000 2.258 126 A HA 0.830 5.150 4.320 0.001 0.000 0.316 126 A C -0.421 177.342 177.584 0.297 0.000 1.279 126 A CA -0.596 51.565 52.037 0.206 0.000 0.876 126 A CB 0.089 19.160 19.000 0.117 0.000 1.170 126 A HN 0.867 nan 8.150 nan 0.000 0.520 127 I N 2.187 122.995 120.570 0.397 0.000 2.404 127 I HA 0.331 4.501 4.170 0.001 0.000 0.293 127 I C -0.115 176.255 176.117 0.422 0.000 0.992 127 I CA -0.285 61.269 61.300 0.422 0.000 1.149 127 I CB 2.331 40.626 38.000 0.492 0.000 1.315 127 I HN 0.496 nan 8.210 nan 0.000 0.446 128 T N 5.172 119.929 114.554 0.337 0.000 2.794 128 T HA 0.557 4.907 4.350 0.001 0.000 0.280 128 T C -0.017 174.861 174.700 0.296 0.000 0.987 128 T CA -0.486 61.790 62.100 0.294 0.000 0.993 128 T CB 1.471 70.435 68.868 0.160 0.000 0.939 128 T HN 0.656 nan 8.240 nan 0.000 0.449 129 A N 2.997 126.006 122.820 0.314 0.000 2.289 129 A HA 0.512 4.832 4.320 0.001 0.000 0.298 129 A C 1.184 178.761 177.584 -0.011 0.000 1.208 129 A CA -0.560 51.565 52.037 0.146 0.000 0.845 129 A CB 0.312 19.448 19.000 0.226 0.000 1.125 129 A HN 0.743 nan 8.150 nan 0.000 0.517 130 V N 2.352 122.153 119.914 -0.188 0.000 2.951 130 V HA -0.003 4.118 4.120 0.001 0.000 0.255 130 V C 0.047 175.772 176.094 -0.614 0.000 1.088 130 V CA 1.394 63.467 62.300 -0.379 0.000 1.109 130 V CB -1.186 30.359 31.823 -0.464 0.000 0.724 130 V HN 0.765 nan 8.190 nan 0.000 0.471 131 Y N -1.359 118.857 120.300 -0.139 0.000 2.605 131 Y HA 0.473 5.023 4.550 0.001 0.000 0.343 131 Y C 0.257 176.121 175.900 -0.060 0.000 1.036 131 Y CA -1.577 56.468 58.100 -0.093 0.000 1.065 131 Y CB 0.693 39.075 38.460 -0.129 0.000 1.288 131 Y HN -0.140 nan 8.280 nan 0.000 0.481 132 N N 1.591 120.385 118.700 0.156 0.000 2.468 132 N HA 0.278 5.018 4.740 0.001 0.000 0.265 132 N C -0.542 175.020 175.510 0.087 0.000 1.199 132 N CA 0.195 53.305 53.050 0.100 0.000 0.928 132 N CB 0.840 39.375 38.487 0.080 0.000 1.059 132 N HN 0.784 nan 8.380 nan 0.000 0.467 133 S N -0.061 115.688 115.700 0.082 0.000 2.757 133 S HA 0.755 5.225 4.470 0.001 0.000 0.285 133 S C -0.880 173.793 174.600 0.121 0.000 1.196 133 S CA -0.906 57.362 58.200 0.114 0.000 0.856 133 S CB 1.421 64.702 63.200 0.135 0.000 1.212 133 S HN 0.527 nan 8.310 nan 0.000 0.516 134 S N -0.390 115.407 115.700 0.161 0.000 2.550 134 S HA 0.768 5.238 4.470 0.001 0.000 0.270 134 S C -1.706 172.881 174.600 -0.022 0.000 1.145 134 S CA -0.964 57.260 58.200 0.040 0.000 0.852 134 S CB 0.994 64.199 63.200 0.008 0.000 1.119 134 S HN 0.844 nan 8.310 nan 0.000 0.465 135 L N 1.458 122.588 121.223 -0.154 0.000 2.410 135 L HA 0.577 4.918 4.340 0.001 0.000 0.270 135 L C -0.235 176.549 176.870 -0.142 0.000 0.983 135 L CA -0.811 53.878 54.840 -0.251 0.000 0.822 135 L CB 2.184 43.955 42.059 -0.480 0.000 1.285 135 L HN 0.786 nan 8.230 nan 0.000 0.409 136 K N 3.002 123.338 120.400 -0.106 0.000 2.350 136 K HA 0.124 4.444 4.320 0.001 0.000 0.279 136 K C -0.048 176.534 176.600 -0.031 0.000 1.027 136 K CA -0.370 55.890 56.287 -0.045 0.000 0.969 136 K CB 0.845 33.306 32.500 -0.065 0.000 0.954 136 K HN 0.430 nan 8.250 nan 0.000 0.474 137 K N 2.401 122.779 120.400 -0.036 0.000 2.451 137 K HA -0.001 4.319 4.320 0.001 0.000 0.280 137 K C 0.521 176.977 176.600 -0.241 0.000 1.020 137 K CA 1.208 57.299 56.287 -0.326 0.000 1.008 137 K CB 0.183 32.250 32.500 -0.722 0.000 0.917 137 K HN 0.857 nan 8.250 nan 0.000 0.478 138 G N 3.388 112.061 108.800 -0.211 0.000 2.176 138 G HA2 -0.291 3.670 3.960 0.001 0.000 0.253 138 G HA3 -0.291 3.670 3.960 0.001 0.000 0.253 138 G C 0.118 174.963 174.900 -0.092 0.000 0.979 138 G CA 0.511 45.532 45.100 -0.132 0.000 0.641 138 G HN 0.701 nan 8.290 nan 0.000 0.530 139 M N 0.276 119.815 119.600 -0.102 0.000 2.247 139 M HA 0.793 5.273 4.480 0.001 0.000 0.326 139 M C 0.514 176.758 176.300 -0.093 0.000 1.134 139 M CA -0.033 55.205 55.300 -0.103 0.000 1.136 139 M CB 1.279 33.802 32.600 -0.129 0.000 1.454 139 M HN 0.924 nan 8.290 nan 0.000 0.467 140 A N 1.765 124.528 122.820 -0.094 0.000 2.366 140 A HA 0.493 4.813 4.320 0.001 0.000 0.272 140 A C 0.813 178.335 177.584 -0.104 0.000 1.135 140 A CA -0.060 51.930 52.037 -0.078 0.000 0.804 140 A CB -0.087 18.850 19.000 -0.106 0.000 1.064 140 A HN 1.009 nan 8.150 nan 0.000 0.499 141 T N -0.514 114.006 114.554 -0.056 0.000 2.964 141 T HA 0.277 4.627 4.350 0.001 0.000 0.250 141 T C 0.358 174.898 174.700 -0.266 0.000 0.982 141 T CA 0.452 62.455 62.100 -0.162 0.000 0.959 141 T CB -0.188 68.604 68.868 -0.126 0.000 1.141 141 T HN 0.665 nan 8.240 nan 0.000 0.494 142 H N 0.262 119.338 119.070 0.009 0.000 2.622 142 H HA 0.564 5.121 4.556 0.001 0.000 0.363 142 H C -1.218 174.176 175.328 0.111 0.000 1.151 142 H CA -0.767 55.317 56.048 0.061 0.000 1.184 142 H CB 1.333 31.138 29.762 0.071 0.000 1.643 142 H HN 0.338 nan 8.280 nan 0.000 0.531 143 H N 2.908 122.039 119.070 0.103 0.000 2.623 143 H HA 0.253 4.809 4.556 0.001 0.000 0.299 143 H C -1.004 174.359 175.328 0.058 0.000 1.052 143 H CA -1.104 54.980 56.048 0.061 0.000 1.231 143 H CB 0.426 30.204 29.762 0.027 0.000 1.389 143 H HN 0.241 nan 8.280 nan 0.000 0.469 144 L N 6.244 127.595 121.223 0.212 0.000 2.290 144 L HA 0.167 4.508 4.340 0.001 0.000 0.284 144 L C -0.267 176.501 176.870 -0.171 0.000 1.078 144 L CA -0.249 54.561 54.840 -0.050 0.000 0.815 144 L CB 0.863 42.885 42.059 -0.062 0.000 1.162 144 L HN 0.618 nan 8.230 nan 0.000 0.435 145 I N 4.153 124.540 120.570 -0.305 0.000 2.339 145 I HA 0.273 4.444 4.170 0.001 0.000 0.290 145 I C -0.258 175.683 176.117 -0.292 0.000 0.994 145 I CA -0.458 60.716 61.300 -0.209 0.000 1.191 145 I CB 0.895 38.787 38.000 -0.180 0.000 1.343 145 I HN 0.294 nan 8.210 nan 0.000 0.458 146 F N 6.563 126.511 119.950 -0.002 0.000 2.411 146 F HA 0.437 4.965 4.527 0.000 0.000 0.350 146 F C 0.294 176.091 175.800 -0.006 0.000 1.114 146 F CA -0.370 57.631 58.000 0.001 0.000 1.135 146 F CB 0.855 39.868 39.000 0.023 0.000 1.120 146 F HN 0.158 nan 8.300 nan 0.000 0.495 147 L N 4.725 126.008 121.223 0.101 0.000 2.341 147 L HA 0.491 4.831 4.340 0.001 0.000 0.278 147 L C -0.474 176.440 176.870 0.073 0.000 1.005 147 L CA -1.125 53.752 54.840 0.062 0.000 0.818 147 L CB 1.738 43.800 42.059 0.005 0.000 1.259 147 L HN 0.542 nan 8.230 nan 0.000 0.418 148 K N 2.609 123.046 120.400 0.063 0.000 2.156 148 K HA 0.599 4.919 4.320 0.001 0.000 0.271 148 K C -0.944 175.676 176.600 0.033 0.000 0.995 148 K CA -0.859 55.459 56.287 0.052 0.000 0.890 148 K CB 1.637 34.165 32.500 0.046 0.000 1.073 148 K HN 0.206 nan 8.250 nan 0.000 0.454 149 L N 3.526 124.767 121.223 0.030 0.000 2.417 149 L HA -0.030 4.310 4.340 0.001 0.000 0.268 149 L C 1.589 178.469 176.870 0.017 0.000 1.158 149 L CA 0.310 55.162 54.840 0.020 0.000 0.819 149 L CB 0.530 42.601 42.059 0.020 0.000 1.112 149 L HN 0.916 nan 8.230 nan 0.000 0.458 150 D N 1.193 121.601 120.400 0.013 0.000 2.117 150 D HA -0.150 4.490 4.640 0.001 0.000 0.197 150 D C -0.084 176.223 176.300 0.011 0.000 0.987 150 D CA 1.445 55.452 54.000 0.011 0.000 0.829 150 D CB 0.174 40.980 40.800 0.009 0.000 0.961 150 D HN 0.496 nan 8.370 nan 0.000 0.460 151 K N 0.851 121.258 120.400 0.011 0.000 2.464 151 K HA 0.442 4.762 4.320 0.001 0.000 0.253 151 K C -2.475 174.133 176.600 0.013 0.000 0.933 151 K CA -1.802 54.491 56.287 0.011 0.000 0.801 151 K CB 2.752 35.257 32.500 0.009 0.000 1.271 151 K HN -0.034 nan 8.250 nan 0.000 0.430 152 P HA 0.000 nan 4.420 nan 0.000 0.216 152 P CA 0.000 63.110 63.100 0.016 0.000 0.800 152 P CB 0.000 31.709 31.700 0.015 0.000 0.726