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 3mac_1_L DATA FIRST_RESID 2 DATA SEQUENCE IELTQPPSVS VVPGQTARIS cSGDNIPYEY ASWYQQKPGQ APVLVIYGDN DATA SEQUENCE NRPSGIPERF SGSNSGNTAT LTISGTQAED EADYYcASWD SMTVDGVFGG DATA SEQUENCE GTKLTVLGQP KAAPSVTLFP PSSEELQANK ATLVcLISDF YPGAVTVAWK DATA SEQUENCE ADSSPVKAGV ETTTPSKQSN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE STVEKTVAPT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.118 176.117 0.001 0.000 1.063 2 I CA 0.000 61.303 61.300 0.005 0.000 1.566 2 I CB 0.000 38.004 38.000 0.006 0.000 1.214 3 E N 6.644 126.845 120.200 0.001 0.000 2.234 3 E HA 0.607 4.957 4.350 0.001 0.000 0.266 3 E C -1.327 175.274 176.600 0.001 0.000 0.877 3 E CA -0.883 55.520 56.400 0.006 0.000 0.758 3 E CB 2.977 32.685 29.700 0.013 0.000 1.170 3 E HN 0.360 nan 8.360 nan 0.000 0.415 4 L N 2.280 123.503 121.223 0.000 0.000 2.289 4 L HA 0.429 4.770 4.340 0.001 0.000 0.285 4 L C -0.135 176.750 176.870 0.025 0.000 1.049 4 L CA -0.417 54.422 54.840 -0.002 0.000 0.804 4 L CB 1.273 43.310 42.059 -0.037 0.000 1.195 4 L HN 0.475 nan 8.230 nan 0.000 0.428 5 T N 2.567 117.140 114.554 0.032 0.000 2.812 5 T HA 0.476 4.826 4.350 0.001 0.000 0.282 5 T C -0.494 174.245 174.700 0.065 0.000 0.990 5 T CA -0.735 61.393 62.100 0.046 0.000 0.960 5 T CB 1.758 70.649 68.868 0.038 0.000 0.948 5 T HN 0.491 nan 8.240 nan 0.000 0.438 6 Q N 2.405 122.250 119.800 0.075 0.000 2.387 6 Q HA 0.493 4.834 4.340 0.001 0.000 0.273 6 Q C -2.560 173.484 176.000 0.073 0.000 1.089 6 Q CA -2.551 53.312 55.803 0.101 0.000 0.824 6 Q CB 1.585 30.401 28.738 0.131 0.000 1.367 6 Q HN 0.370 nan 8.270 nan 0.000 0.443 7 P HA 0.027 nan 4.420 nan 0.000 0.267 7 P C -2.130 175.194 177.300 0.040 0.000 1.205 7 P CA -1.033 62.095 63.100 0.047 0.000 0.765 7 P CB 0.439 32.163 31.700 0.041 0.000 0.828 8 P HA -0.134 nan 4.420 nan 0.000 0.217 8 P C 0.549 177.860 177.300 0.018 0.000 1.151 8 P CA 1.511 64.622 63.100 0.019 0.000 0.849 8 P CB 0.324 32.033 31.700 0.014 0.000 0.787 9 S N -1.846 113.866 115.700 0.020 0.000 2.541 9 S HA 0.529 4.999 4.470 0.001 0.000 0.271 9 S C -1.490 173.122 174.600 0.020 0.000 1.133 9 S CA -0.652 57.561 58.200 0.021 0.000 0.876 9 S CB 1.458 64.664 63.200 0.009 0.000 1.105 9 S HN -0.248 nan 8.310 nan 0.000 0.470 10 V N 2.738 122.666 119.914 0.025 0.000 2.841 10 V HA 0.696 4.817 4.120 0.001 0.000 0.310 10 V C -0.673 175.430 176.094 0.016 0.000 1.090 10 V CA -0.648 61.659 62.300 0.011 0.000 0.930 10 V CB 2.303 34.123 31.823 -0.005 0.000 1.014 10 V HN 0.861 nan 8.190 nan 0.000 0.425 11 S N 2.311 118.016 115.700 0.008 0.000 2.532 11 S HA 0.770 5.240 4.470 0.001 0.000 0.299 11 S C -0.975 173.628 174.600 0.005 0.000 1.105 11 S CA -0.555 57.655 58.200 0.017 0.000 1.018 11 S CB 1.985 65.195 63.200 0.018 0.000 1.021 11 S HN 0.592 nan 8.310 nan 0.000 0.483 12 V N 3.845 123.765 119.914 0.010 0.000 2.709 12 V HA 0.502 4.622 4.120 0.001 0.000 0.308 12 V C -0.592 175.505 176.094 0.005 0.000 1.062 12 V CA -0.620 61.676 62.300 -0.006 0.000 0.901 12 V CB 2.078 33.884 31.823 -0.029 0.000 1.003 12 V HN 0.716 nan 8.190 nan 0.000 0.425 13 V N 9.208 129.120 119.914 -0.003 0.000 2.572 13 V HA 0.238 4.358 4.120 0.001 0.000 0.291 13 V C -1.926 174.162 176.094 -0.010 0.000 1.039 13 V CA -1.098 61.202 62.300 0.000 0.000 1.055 13 V CB 1.254 33.075 31.823 -0.004 0.000 0.969 13 V HN 0.807 nan 8.190 nan 0.000 0.482 14 P HA 0.211 nan 4.420 nan 0.000 0.266 14 P C 0.805 178.091 177.300 -0.022 0.000 1.215 14 P CA 1.081 64.174 63.100 -0.012 0.000 0.763 14 P CB 0.846 32.544 31.700 -0.004 0.000 0.806 15 G N 2.320 111.099 108.800 -0.035 0.000 2.307 15 G HA2 -0.162 3.798 3.960 0.001 0.000 0.210 15 G HA3 -0.162 3.798 3.960 0.001 0.000 0.210 15 G C 0.192 175.064 174.900 -0.048 0.000 1.005 15 G CA -0.426 44.650 45.100 -0.040 0.000 0.634 15 G HN 0.534 nan 8.290 nan 0.000 0.496 16 Q N 0.904 120.677 119.800 -0.046 0.000 2.316 16 Q HA 0.498 4.838 4.340 0.001 0.000 0.215 16 Q C 0.439 176.395 176.000 -0.074 0.000 1.020 16 Q CA 0.584 56.356 55.803 -0.051 0.000 0.970 16 Q CB 0.982 29.696 28.738 -0.040 0.000 1.187 16 Q HN 0.531 nan 8.270 nan 0.000 0.546 17 T N -2.096 112.411 114.554 -0.079 0.000 2.767 17 T HA 0.619 4.969 4.350 0.001 0.000 0.288 17 T C -0.447 174.186 174.700 -0.110 0.000 0.963 17 T CA -0.722 61.313 62.100 -0.107 0.000 1.019 17 T CB 0.891 69.696 68.868 -0.105 0.000 0.923 17 T HN 0.546 nan 8.240 nan 0.000 0.468 18 A N 4.820 127.553 122.820 -0.144 0.000 2.310 18 A HA 0.747 5.068 4.320 0.001 0.000 0.299 18 A C 0.266 177.739 177.584 -0.185 0.000 1.147 18 A CA -0.917 51.031 52.037 -0.150 0.000 0.818 18 A CB 0.565 19.466 19.000 -0.165 0.000 1.096 18 A HN 0.927 nan 8.150 nan 0.000 0.495 19 R N 1.373 121.778 120.500 -0.158 0.000 2.532 19 R HA 0.561 4.902 4.340 0.001 0.000 0.297 19 R C -1.602 174.603 176.300 -0.158 0.000 0.984 19 R CA -0.352 55.645 56.100 -0.171 0.000 0.884 19 R CB 1.912 32.143 30.300 -0.114 0.000 1.182 19 R HN 0.691 nan 8.270 nan 0.000 0.442 20 I N 2.349 122.781 120.570 -0.229 0.000 2.410 20 I HA 0.199 4.370 4.170 0.001 0.000 0.286 20 I C 0.215 176.311 176.117 -0.034 0.000 1.009 20 I CA -0.513 60.702 61.300 -0.142 0.000 1.111 20 I CB 1.977 39.853 38.000 -0.206 0.000 1.262 20 I HN 0.606 nan 8.210 nan 0.000 0.443 21 S N 4.468 120.229 115.700 0.101 0.000 2.646 21 S HA 0.611 5.082 4.470 0.001 0.000 0.276 21 S C -0.500 174.288 174.600 0.314 0.000 1.222 21 S CA -0.680 57.635 58.200 0.192 0.000 1.014 21 S CB 1.992 65.256 63.200 0.106 0.000 0.991 21 S HN 0.749 nan 8.310 nan 0.000 0.533 22 c N 3.220 122.004 118.600 0.306 0.000 2.679 22 c HA 0.705 5.276 4.570 0.001 0.000 0.354 22 c C -0.112 174.044 174.090 0.110 0.000 1.067 22 c CA -0.255 56.191 56.329 0.195 0.000 1.317 22 c CB -0.145 42.425 42.510 0.101 0.000 1.843 22 c HN 1.082 nan 8.230 nan 0.000 0.459 23 S N 4.475 120.219 115.700 0.073 0.000 2.541 23 S HA 0.938 5.408 4.470 0.001 0.000 0.283 23 S C 0.052 174.666 174.600 0.022 0.000 1.196 23 S CA 0.118 58.347 58.200 0.048 0.000 1.062 23 S CB 1.722 64.949 63.200 0.044 0.000 1.009 23 S HN 1.575 nan 8.310 nan 0.000 0.502 24 G N 0.692 109.499 108.800 0.011 0.000 2.727 24 G HA2 0.455 4.415 3.960 0.001 0.000 0.289 24 G HA3 0.455 4.415 3.960 0.001 0.000 0.289 24 G C -0.283 174.611 174.900 -0.010 0.000 1.418 24 G CA -0.505 44.593 45.100 -0.004 0.000 0.818 24 G HN 0.612 nan 8.290 nan 0.000 0.486 25 D N -0.447 119.943 120.400 -0.016 0.000 2.092 25 D HA -0.081 4.559 4.640 0.001 0.000 0.203 25 D C 0.641 176.916 176.300 -0.042 0.000 0.978 25 D CA 1.004 54.990 54.000 -0.022 0.000 0.861 25 D CB 0.118 40.906 40.800 -0.019 0.000 1.005 25 D HN 0.369 nan 8.370 nan 0.000 0.450 26 N N 0.000 118.665 118.700 -0.059 0.000 2.762 26 N HA 0.136 4.876 4.740 0.001 0.000 0.252 26 N C -1.006 174.426 175.510 -0.129 0.000 1.269 26 N CA -0.336 52.651 53.050 -0.104 0.000 0.799 26 N CB 0.303 38.726 38.487 -0.107 0.000 1.173 26 N HN 0.071 nan 8.380 nan 0.000 0.516 27 I N 3.500 123.998 120.570 -0.121 0.000 2.471 27 I HA 0.152 4.322 4.170 0.001 0.000 0.294 27 I C -1.960 174.007 176.117 -0.250 0.000 1.123 27 I CA -1.424 59.809 61.300 -0.110 0.000 1.336 27 I CB 0.121 38.097 38.000 -0.039 0.000 1.430 27 I HN 0.235 nan 8.210 nan 0.000 0.533 28 P HA -0.011 nan 4.420 nan 0.000 0.269 28 P C -0.752 176.351 177.300 -0.328 0.000 1.209 28 P CA -0.046 62.720 63.100 -0.556 0.000 0.776 28 P CB 0.267 31.385 31.700 -0.970 0.000 0.876 29 Y N 1.158 121.418 120.300 -0.067 0.000 2.712 29 Y HA -0.105 4.446 4.550 0.001 0.000 0.333 29 Y C 1.752 177.745 175.900 0.155 0.000 1.225 29 Y CA 0.601 58.727 58.100 0.044 0.000 1.499 29 Y CB -0.192 38.286 38.460 0.031 0.000 1.288 29 Y HN 0.607 nan 8.280 nan 0.000 0.575 30 E N 0.259 120.673 120.200 0.358 0.000 3.801 30 E HA -0.310 4.040 4.350 0.001 0.000 0.319 30 E C 0.059 176.918 176.600 0.432 0.000 0.784 30 E CA 0.678 57.285 56.400 0.346 0.000 1.183 30 E CB -1.107 28.779 29.700 0.309 0.000 1.601 30 E HN 0.742 nan 8.360 nan 0.000 0.441 31 Y N -0.934 119.457 120.300 0.152 0.000 2.478 31 Y HA 0.372 4.922 4.550 0.001 0.000 0.261 31 Y C 1.173 177.137 175.900 0.105 0.000 1.127 31 Y CA 0.698 58.898 58.100 0.166 0.000 1.288 31 Y CB 0.664 39.209 38.460 0.141 0.000 1.084 31 Y HN 0.145 nan 8.280 nan 0.000 0.530 32 A N 0.840 123.790 122.820 0.216 0.000 2.309 32 A HA 0.548 4.868 4.320 0.001 0.000 0.290 32 A C 0.262 177.868 177.584 0.037 0.000 1.206 32 A CA -0.020 52.054 52.037 0.062 0.000 0.850 32 A CB -0.146 18.911 19.000 0.096 0.000 1.118 32 A HN 0.223 nan 8.150 nan 0.000 0.523 33 S N 1.527 117.160 115.700 -0.112 0.000 2.599 33 S HA 0.830 5.300 4.470 0.001 0.000 0.294 33 S C -1.099 173.280 174.600 -0.367 0.000 1.094 33 S CA -0.711 57.424 58.200 -0.110 0.000 0.931 33 S CB 0.936 64.117 63.200 -0.032 0.000 1.093 33 S HN 0.675 nan 8.310 nan 0.000 0.488 34 W N 0.077 121.185 121.300 -0.320 0.000 2.844 34 W HA 0.681 5.341 4.660 0.000 0.000 0.340 34 W C -1.622 174.588 176.519 -0.516 0.000 1.093 34 W CA -0.620 56.607 57.345 -0.196 0.000 1.212 34 W CB 1.520 30.986 29.460 0.010 0.000 1.422 34 W HN 0.677 nan 8.180 nan 0.000 0.515 35 Y N 1.064 121.671 120.300 0.512 0.000 2.442 35 Y HA 0.334 4.884 4.550 0.001 0.000 0.344 35 Y C -0.119 175.958 175.900 0.294 0.000 0.976 35 Y CA -1.309 56.996 58.100 0.341 0.000 1.040 35 Y CB 2.120 40.757 38.460 0.295 0.000 1.228 35 Y HN 0.273 nan 8.280 nan 0.000 0.451 36 Q N 2.990 122.924 119.800 0.224 0.000 2.271 36 Q HA 0.392 4.733 4.340 0.001 0.000 0.258 36 Q C -1.300 174.694 176.000 -0.010 0.000 0.936 36 Q CA -0.738 55.003 55.803 -0.103 0.000 0.909 36 Q CB 1.632 30.308 28.738 -0.104 0.000 1.253 36 Q HN 0.795 nan 8.270 nan 0.000 0.440 37 Q N 3.496 123.249 119.800 -0.079 0.000 2.274 37 Q HA 0.342 4.682 4.340 0.001 0.000 0.268 37 Q C -1.569 174.421 176.000 -0.017 0.000 1.015 37 Q CA -0.580 55.233 55.803 0.017 0.000 0.775 37 Q CB 1.474 30.288 28.738 0.127 0.000 1.256 37 Q HN 0.470 nan 8.270 nan 0.000 0.442 38 K N 4.053 124.451 120.400 -0.003 0.000 2.138 38 K HA 0.456 4.776 4.320 0.001 0.000 0.263 38 K C -2.431 174.182 176.600 0.022 0.000 0.965 38 K CA -2.029 54.264 56.287 0.010 0.000 0.868 38 K CB 1.270 33.777 32.500 0.011 0.000 1.083 38 K HN 0.472 nan 8.250 nan 0.000 0.443 39 P HA -0.160 nan 4.420 nan 0.000 0.257 39 P C 0.634 177.945 177.300 0.018 0.000 1.153 39 P CA 1.179 64.300 63.100 0.035 0.000 0.762 39 P CB 0.054 31.782 31.700 0.046 0.000 0.743 40 G N 1.999 110.807 108.800 0.013 0.000 2.179 40 G HA2 -0.235 3.725 3.960 0.001 0.000 0.260 40 G HA3 -0.235 3.725 3.960 0.001 0.000 0.260 40 G C -0.018 174.881 174.900 -0.003 0.000 0.977 40 G CA -0.156 44.946 45.100 0.003 0.000 0.641 40 G HN 0.600 nan 8.290 nan 0.000 0.533 41 Q N -0.449 119.350 119.800 -0.002 0.000 2.399 41 Q HA 0.720 5.061 4.340 0.001 0.000 0.276 41 Q C 0.312 176.305 176.000 -0.013 0.000 1.098 41 Q CA -0.420 55.380 55.803 -0.004 0.000 0.827 41 Q CB 2.049 30.789 28.738 0.004 0.000 1.386 41 Q HN 0.755 nan 8.270 nan 0.000 0.443 42 A N 2.232 125.044 122.820 -0.014 0.000 2.483 42 A HA 0.326 4.647 4.320 0.001 0.000 0.238 42 A C -2.173 175.409 177.584 -0.003 0.000 1.070 42 A CA -0.736 51.287 52.037 -0.022 0.000 0.770 42 A CB -0.580 18.412 19.000 -0.012 0.000 1.008 42 A HN 0.357 nan 8.150 nan 0.000 0.497 43 P HA 0.273 nan 4.420 nan 0.000 0.268 43 P C -0.892 176.485 177.300 0.128 0.000 1.208 43 P CA -0.002 63.132 63.100 0.056 0.000 0.777 43 P CB 0.492 32.175 31.700 -0.028 0.000 0.875 44 V N 3.132 123.166 119.914 0.200 0.000 2.525 44 V HA 0.171 4.292 4.120 0.001 0.000 0.299 44 V C -0.096 176.127 176.094 0.214 0.000 1.034 44 V CA -0.917 61.483 62.300 0.167 0.000 0.863 44 V CB 1.742 33.605 31.823 0.067 0.000 0.999 44 V HN 0.389 nan 8.190 nan 0.000 0.423 45 L N 6.529 127.870 121.223 0.197 0.000 2.534 45 L HA 0.173 4.514 4.340 0.001 0.000 0.271 45 L C 0.989 177.827 176.870 -0.054 0.000 1.178 45 L CA 0.966 55.798 54.840 -0.012 0.000 0.907 45 L CB 1.171 43.267 42.059 0.061 0.000 1.164 45 L HN 0.654 nan 8.230 nan 0.000 0.482 46 V N 3.090 122.936 119.914 -0.113 0.000 3.307 46 V HA 0.450 4.571 4.120 0.001 0.000 0.244 46 V C 0.556 176.605 176.094 -0.074 0.000 1.196 46 V CA 0.109 62.312 62.300 -0.162 0.000 1.132 46 V CB 0.067 31.698 31.823 -0.320 0.000 0.875 46 V HN 0.534 nan 8.190 nan 0.000 0.468 47 I N 1.091 121.677 120.570 0.027 0.000 2.619 47 I HA 0.655 4.825 4.170 0.001 0.000 0.292 47 I C -0.671 175.521 176.117 0.125 0.000 1.100 47 I CA -0.792 60.549 61.300 0.069 0.000 1.043 47 I CB 2.380 40.468 38.000 0.147 0.000 1.239 47 I HN 0.459 nan 8.210 nan 0.000 0.420 48 Y N 3.699 124.031 120.300 0.052 0.000 2.698 48 Y HA 0.921 5.471 4.550 0.000 0.000 0.332 48 Y C 0.794 176.749 175.900 0.093 0.000 1.119 48 Y CA -0.370 57.764 58.100 0.056 0.000 1.109 48 Y CB 0.639 39.119 38.460 0.034 0.000 1.308 48 Y HN 0.849 nan 8.280 nan 0.000 0.499 49 G N 1.119 110.121 108.800 0.335 0.000 2.601 49 G HA2 -0.329 3.631 3.960 0.001 0.000 0.306 49 G HA3 -0.329 3.631 3.960 0.001 0.000 0.306 49 G C 0.207 175.211 174.900 0.173 0.000 1.172 49 G CA 1.111 46.342 45.100 0.218 0.000 0.966 49 G HN 0.766 nan 8.290 nan 0.000 0.542 50 D N 0.253 120.714 120.400 0.102 0.000 2.267 50 D HA 0.120 4.761 4.640 0.001 0.000 0.297 50 D C 1.384 177.736 176.300 0.087 0.000 1.087 50 D CA 0.878 54.964 54.000 0.143 0.000 0.864 50 D CB 0.032 40.935 40.800 0.171 0.000 1.557 50 D HN 0.507 nan 8.370 nan 0.000 0.523 51 N N 0.033 118.730 118.700 -0.004 0.000 2.184 51 N HA 0.039 4.779 4.740 0.001 0.000 0.234 51 N C -0.405 175.031 175.510 -0.123 0.000 1.282 51 N CA -0.255 52.773 53.050 -0.037 0.000 0.877 51 N CB -0.110 38.366 38.487 -0.017 0.000 1.184 51 N HN -0.156 nan 8.380 nan 0.000 0.510 52 N N 1.498 120.031 118.700 -0.277 0.000 2.434 52 N HA 0.215 4.956 4.740 0.001 0.000 0.272 52 N C -0.410 174.825 175.510 -0.459 0.000 1.040 52 N CA -0.162 52.590 53.050 -0.496 0.000 0.956 52 N CB 1.426 39.268 38.487 -1.074 0.000 1.108 52 N HN 0.158 nan 8.380 nan 0.000 0.481 53 R N 2.307 122.677 120.500 -0.217 0.000 2.265 53 R HA 0.404 4.745 4.340 0.001 0.000 0.319 53 R C -2.041 174.272 176.300 0.021 0.000 1.006 53 R CA -1.342 54.712 56.100 -0.076 0.000 0.880 53 R CB 0.556 30.854 30.300 -0.003 0.000 1.077 53 R HN 0.323 nan 8.270 nan 0.000 0.454 54 P HA 0.035 nan 4.420 nan 0.000 0.272 54 P C -0.473 176.888 177.300 0.103 0.000 1.240 54 P CA -0.332 62.894 63.100 0.209 0.000 0.791 54 P CB 0.604 32.419 31.700 0.191 0.000 0.978 55 S N 0.457 116.213 115.700 0.094 0.000 2.563 55 S HA 0.286 4.756 4.470 0.001 0.000 0.294 55 S C 1.475 176.103 174.600 0.048 0.000 1.279 55 S CA 1.346 59.583 58.200 0.062 0.000 1.069 55 S CB -0.849 62.383 63.200 0.053 0.000 0.828 55 S HN 0.904 nan 8.310 nan 0.000 0.497 56 G N 2.636 111.462 108.800 0.043 0.000 2.176 56 G HA2 -0.196 3.764 3.960 0.001 0.000 0.253 56 G HA3 -0.196 3.764 3.960 0.001 0.000 0.253 56 G C 0.064 174.987 174.900 0.037 0.000 0.979 56 G CA -0.322 44.801 45.100 0.039 0.000 0.641 56 G HN 0.592 nan 8.290 nan 0.000 0.530 57 I N 1.993 122.582 120.570 0.032 0.000 2.325 57 I HA 0.299 4.470 4.170 0.001 0.000 0.291 57 I C -1.873 174.315 176.117 0.119 0.000 1.019 57 I CA -2.687 58.619 61.300 0.011 0.000 1.302 57 I CB 0.726 38.678 38.000 -0.079 0.000 1.401 57 I HN -0.143 nan 8.210 nan 0.000 0.485 58 P HA 0.063 nan 4.420 nan 0.000 0.265 58 P C 0.689 178.145 177.300 0.260 0.000 1.193 58 P CA -0.004 63.250 63.100 0.257 0.000 0.765 58 P CB 0.573 32.461 31.700 0.314 0.000 0.823 59 E N 2.325 122.599 120.200 0.123 0.000 2.333 59 E HA -0.258 4.093 4.350 0.001 0.000 0.200 59 E C 1.579 178.200 176.600 0.036 0.000 1.010 59 E CA 0.779 57.222 56.400 0.073 0.000 0.841 59 E CB -0.104 29.615 29.700 0.032 0.000 0.757 59 E HN 0.493 nan 8.360 nan 0.000 0.508 60 R N 0.193 120.685 120.500 -0.014 0.000 2.323 60 R HA 0.010 4.350 4.340 0.001 0.000 0.198 60 R C -0.125 176.000 176.300 -0.292 0.000 0.988 60 R CA 0.187 56.187 56.100 -0.167 0.000 1.041 60 R CB -0.139 30.018 30.300 -0.237 0.000 0.926 60 R HN -0.076 nan 8.270 nan 0.000 0.476 61 F N 1.910 121.827 119.950 -0.055 0.000 2.404 61 F HA 0.310 4.838 4.527 0.001 0.000 0.345 61 F C 0.389 176.132 175.800 -0.095 0.000 1.110 61 F CA -0.242 57.708 58.000 -0.084 0.000 1.130 61 F CB 1.687 40.657 39.000 -0.051 0.000 1.129 61 F HN 0.071 nan 8.300 nan 0.000 0.500 62 S N 1.106 116.821 115.700 0.026 0.000 2.579 62 S HA 0.952 5.422 4.470 0.001 0.000 0.272 62 S C -0.675 173.878 174.600 -0.078 0.000 1.141 62 S CA -0.926 57.259 58.200 -0.025 0.000 0.843 62 S CB 1.803 64.975 63.200 -0.048 0.000 1.122 62 S HN 0.921 nan 8.310 nan 0.000 0.468 63 G N 0.049 108.822 108.800 -0.045 0.000 2.660 63 G HA2 0.774 4.734 3.960 0.001 0.000 0.294 63 G HA3 0.774 4.734 3.960 0.001 0.000 0.294 63 G C -0.964 173.955 174.900 0.031 0.000 1.369 63 G CA -0.408 44.678 45.100 -0.023 0.000 0.912 63 G HN 1.587 nan 8.290 nan 0.000 0.479 64 S N -0.553 115.194 115.700 0.079 0.000 2.607 64 S HA 0.770 5.241 4.470 0.001 0.000 0.273 64 S C -1.451 173.243 174.600 0.157 0.000 1.148 64 S CA -0.978 57.278 58.200 0.094 0.000 0.833 64 S CB 2.469 65.701 63.200 0.053 0.000 1.130 64 S HN 0.852 nan 8.310 nan 0.000 0.470 65 N N 0.262 119.061 118.700 0.165 0.000 2.599 65 N HA 0.291 5.031 4.740 0.001 0.000 0.283 65 N C -0.124 175.529 175.510 0.239 0.000 1.160 65 N CA -0.012 53.159 53.050 0.202 0.000 0.869 65 N CB 1.830 40.459 38.487 0.236 0.000 1.448 65 N HN 0.706 nan 8.380 nan 0.000 0.535 66 S N 1.202 117.005 115.700 0.173 0.000 2.631 66 S HA 0.304 4.775 4.470 0.001 0.000 0.217 66 S C 1.441 176.123 174.600 0.138 0.000 0.958 66 S CA 0.495 58.799 58.200 0.173 0.000 0.920 66 S CB -0.168 63.095 63.200 0.105 0.000 0.776 66 S HN 0.993 nan 8.310 nan 0.000 0.517 67 G N 3.255 112.087 108.800 0.052 0.000 2.417 67 G HA2 -0.407 3.553 3.960 0.001 0.000 0.233 67 G HA3 -0.407 3.553 3.960 0.001 0.000 0.233 67 G C 0.889 175.749 174.900 -0.066 0.000 1.103 67 G CA 0.396 45.417 45.100 -0.133 0.000 0.647 67 G HN 0.708 nan 8.290 nan 0.000 0.512 68 N N -0.361 118.336 118.700 -0.004 0.000 2.356 68 N HA 0.136 4.876 4.740 0.001 0.000 0.178 68 N C -0.147 175.382 175.510 0.032 0.000 1.075 68 N CA 1.142 54.196 53.050 0.006 0.000 0.889 68 N CB 0.741 39.235 38.487 0.011 0.000 0.999 68 N HN 0.364 nan 8.380 nan 0.000 0.464 69 T N 0.825 115.414 114.554 0.058 0.000 3.170 69 T HA 0.480 4.830 4.350 0.001 0.000 0.315 69 T C -0.901 173.881 174.700 0.137 0.000 0.967 69 T CA -0.591 61.563 62.100 0.091 0.000 1.024 69 T CB 1.748 70.665 68.868 0.083 0.000 1.018 69 T HN 0.320 nan 8.240 nan 0.000 0.449 70 A N 2.972 125.905 122.820 0.188 0.000 2.363 70 A HA 0.717 5.037 4.320 0.001 0.000 0.270 70 A C 0.292 178.126 177.584 0.417 0.000 1.121 70 A CA -0.308 51.919 52.037 0.318 0.000 0.800 70 A CB 0.256 19.465 19.000 0.348 0.000 1.052 70 A HN 0.684 nan 8.150 nan 0.000 0.493 71 T N 2.604 117.336 114.554 0.298 0.000 2.848 71 T HA 0.470 4.821 4.350 0.001 0.000 0.285 71 T C -0.743 173.816 174.700 -0.235 0.000 0.995 71 T CA -0.291 61.852 62.100 0.071 0.000 0.970 71 T CB 1.115 69.989 68.868 0.010 0.000 0.976 71 T HN 0.531 nan 8.240 nan 0.000 0.441 72 L N 3.186 123.950 121.223 -0.764 0.000 2.289 72 L HA 0.653 4.993 4.340 0.001 0.000 0.285 72 L C -0.181 176.381 176.870 -0.513 0.000 1.049 72 L CA 0.330 54.594 54.840 -0.959 0.000 0.804 72 L CB 1.260 42.336 42.059 -1.637 0.000 1.195 72 L HN 0.635 nan 8.230 nan 0.000 0.428 73 T N 6.177 120.517 114.554 -0.357 0.000 2.841 73 T HA 0.633 4.984 4.350 0.001 0.000 0.283 73 T C -0.507 174.018 174.700 -0.293 0.000 1.000 73 T CA -0.160 61.779 62.100 -0.268 0.000 0.977 73 T CB 1.003 69.763 68.868 -0.180 0.000 0.979 73 T HN 0.401 nan 8.240 nan 0.000 0.446 74 I N 3.105 123.481 120.570 -0.325 0.000 2.493 74 I HA 0.265 4.435 4.170 0.001 0.000 0.279 74 I C 0.374 176.313 176.117 -0.297 0.000 1.045 74 I CA -0.787 60.258 61.300 -0.427 0.000 1.106 74 I CB 1.441 39.107 38.000 -0.558 0.000 1.216 74 I HN 0.596 nan 8.210 nan 0.000 0.459 75 S N 3.431 118.982 115.700 -0.250 0.000 2.548 75 S HA 0.545 5.015 4.470 0.001 0.000 0.277 75 S C 1.074 175.574 174.600 -0.168 0.000 1.315 75 S CA 0.095 58.192 58.200 -0.172 0.000 1.050 75 S CB 1.393 64.515 63.200 -0.130 0.000 0.918 75 S HN 1.144 nan 8.310 nan 0.000 0.497 76 G N 2.680 111.406 108.800 -0.124 0.000 2.246 76 G HA2 -0.252 3.708 3.960 0.001 0.000 0.273 76 G HA3 -0.252 3.708 3.960 0.001 0.000 0.273 76 G C 0.128 174.961 174.900 -0.111 0.000 1.055 76 G CA -0.164 44.876 45.100 -0.100 0.000 0.851 76 G HN 1.504 nan 8.290 nan 0.000 0.500 77 T N -0.204 114.274 114.554 -0.127 0.000 2.830 77 T HA 0.306 4.657 4.350 0.001 0.000 0.282 77 T C 0.323 174.987 174.700 -0.059 0.000 1.024 77 T CA 0.478 62.510 62.100 -0.115 0.000 1.144 77 T CB 1.201 70.013 68.868 -0.094 0.000 1.035 77 T HN 0.537 nan 8.240 nan 0.000 0.507 78 Q N 1.293 121.070 119.800 -0.038 0.000 2.297 78 Q HA 0.586 4.927 4.340 0.001 0.000 0.268 78 Q C 1.507 177.522 176.000 0.026 0.000 1.045 78 Q CA -0.585 55.216 55.803 -0.004 0.000 0.861 78 Q CB 1.694 30.435 28.738 0.005 0.000 1.344 78 Q HN 0.746 nan 8.270 nan 0.000 0.452 79 A N 1.748 124.584 122.820 0.026 0.000 1.894 79 A HA -0.306 4.015 4.320 0.001 0.000 0.220 79 A C 1.641 179.262 177.584 0.062 0.000 1.237 79 A CA 2.509 54.568 52.037 0.037 0.000 0.660 79 A CB -0.783 18.228 19.000 0.018 0.000 0.835 79 A HN 0.882 nan 8.150 nan 0.000 0.461 80 E N -0.600 119.639 120.200 0.064 0.000 2.463 80 E HA -0.212 4.139 4.350 0.001 0.000 0.201 80 E C 0.167 176.849 176.600 0.137 0.000 1.045 80 E CA 1.303 57.754 56.400 0.086 0.000 0.872 80 E CB -0.445 29.303 29.700 0.079 0.000 0.797 80 E HN 0.573 nan 8.360 nan 0.000 0.538 81 D N 1.376 121.867 120.400 0.152 0.000 2.349 81 D HA -0.018 4.623 4.640 0.001 0.000 0.224 81 D C 0.015 176.482 176.300 0.278 0.000 1.029 81 D CA 0.283 54.430 54.000 0.246 0.000 0.879 81 D CB -0.059 40.834 40.800 0.156 0.000 0.906 81 D HN 0.376 nan 8.370 nan 0.000 0.528 82 E N 0.627 120.939 120.200 0.186 0.000 2.265 82 E HA 0.349 4.699 4.350 0.001 0.000 0.272 82 E C -0.527 176.158 176.600 0.142 0.000 1.067 82 E CA -0.274 56.234 56.400 0.179 0.000 0.900 82 E CB 0.386 30.174 29.700 0.146 0.000 1.017 82 E HN 0.115 nan 8.360 nan 0.000 0.431 83 A N 4.454 127.355 122.820 0.136 0.000 2.410 83 A HA 0.288 4.609 4.320 0.001 0.000 0.300 83 A C -1.653 175.902 177.584 -0.049 0.000 1.077 83 A CA -0.937 51.087 52.037 -0.021 0.000 0.610 83 A CB 0.940 19.823 19.000 -0.194 0.000 1.371 83 A HN 0.575 nan 8.150 nan 0.000 0.510 84 D N 0.168 120.492 120.400 -0.127 0.000 2.210 84 D HA 0.603 5.243 4.640 0.001 0.000 0.249 84 D C -1.418 174.727 176.300 -0.258 0.000 1.078 84 D CA 0.828 54.763 54.000 -0.107 0.000 0.875 84 D CB 0.880 41.654 40.800 -0.042 0.000 1.175 84 D HN 0.346 nan 8.370 nan 0.000 0.440 85 Y N 0.955 121.233 120.300 -0.037 0.000 2.409 85 Y HA 0.392 4.942 4.550 0.000 0.000 0.343 85 Y C -0.482 175.420 175.900 0.003 0.000 0.973 85 Y CA -0.816 57.372 58.100 0.148 0.000 1.064 85 Y CB 1.359 39.968 38.460 0.247 0.000 1.207 85 Y HN 0.252 nan 8.280 nan 0.000 0.452 86 Y N 1.188 121.803 120.300 0.525 0.000 2.485 86 Y HA 0.588 5.138 4.550 0.001 0.000 0.345 86 Y C -0.074 175.977 175.900 0.252 0.000 0.998 86 Y CA -1.329 56.996 58.100 0.375 0.000 1.059 86 Y CB 1.543 40.196 38.460 0.322 0.000 1.234 86 Y HN 0.725 nan 8.280 nan 0.000 0.461 87 c N 0.576 119.149 118.600 -0.046 0.000 2.397 87 c HA 1.022 5.592 4.570 0.001 0.000 0.343 87 c C 0.012 173.965 174.090 -0.228 0.000 1.188 87 c CA -0.696 55.264 56.329 -0.615 0.000 1.992 87 c CB 0.314 42.088 42.510 -1.228 0.000 2.358 87 c HN 1.001 nan 8.230 nan 0.000 0.518 88 A N 1.649 124.283 122.820 -0.309 0.000 2.527 88 A HA 0.981 5.301 4.320 0.001 0.000 0.293 88 A C -0.450 176.877 177.584 -0.428 0.000 1.117 88 A CA -0.232 51.501 52.037 -0.508 0.000 0.723 88 A CB 1.742 20.272 19.000 -0.783 0.000 1.313 88 A HN 1.771 nan 8.150 nan 0.000 0.411 89 S N -1.581 113.786 115.700 -0.554 0.000 2.636 89 S HA 0.685 5.156 4.470 0.001 0.000 0.266 89 S C -2.317 171.982 174.600 -0.502 0.000 1.147 89 S CA -0.460 57.542 58.200 -0.331 0.000 0.815 89 S CB 0.450 63.591 63.200 -0.098 0.000 1.119 89 S HN 0.815 nan 8.310 nan 0.000 0.470 90 W N 1.304 122.635 121.300 0.051 0.000 2.864 90 W HA 0.466 5.127 4.660 0.001 0.000 0.343 90 W C -0.459 176.143 176.519 0.139 0.000 1.109 90 W CA -0.482 56.889 57.345 0.044 0.000 1.192 90 W CB 0.694 30.132 29.460 -0.037 0.000 1.426 90 W HN 0.621 nan 8.180 nan 0.000 0.529 91 D N 0.937 121.523 120.400 0.310 0.000 2.389 91 D HA -0.013 4.627 4.640 0.001 0.000 0.247 91 D C 1.332 177.775 176.300 0.238 0.000 1.128 91 D CA 0.539 54.659 54.000 0.201 0.000 0.884 91 D CB 1.562 42.441 40.800 0.132 0.000 1.194 91 D HN 0.467 nan 8.370 nan 0.000 0.441 92 S N 3.963 119.750 115.700 0.145 0.000 2.368 92 S HA -0.185 4.285 4.470 0.001 0.000 0.225 92 S C 1.841 176.494 174.600 0.087 0.000 1.030 92 S CA 0.641 58.903 58.200 0.102 0.000 0.999 92 S CB 0.023 63.209 63.200 -0.024 0.000 0.844 92 S HN 0.527 nan 8.310 nan 0.000 0.459 93 M N 1.948 121.586 119.600 0.064 0.000 2.276 93 M HA 0.075 4.556 4.480 0.001 0.000 0.262 93 M C 2.237 178.566 176.300 0.048 0.000 1.098 93 M CA 1.904 57.230 55.300 0.044 0.000 1.167 93 M CB -1.508 31.108 32.600 0.027 0.000 1.337 93 M HN 0.639 nan 8.290 nan 0.000 0.446 94 T N -1.428 113.163 114.554 0.062 0.000 3.105 94 T HA 0.255 4.605 4.350 0.001 0.000 0.253 94 T C 0.759 175.509 174.700 0.084 0.000 1.047 94 T CA 0.329 62.464 62.100 0.058 0.000 0.944 94 T CB -0.950 67.950 68.868 0.052 0.000 1.016 94 T HN 0.312 nan 8.240 nan 0.000 0.544 95 V N -0.734 119.249 119.914 0.116 0.000 5.257 95 V HA -0.192 3.928 4.120 0.001 0.000 0.265 95 V C -0.897 175.376 176.094 0.298 0.000 0.646 95 V CA 0.431 62.830 62.300 0.165 0.000 0.650 95 V CB -2.759 29.046 31.823 -0.031 0.000 0.424 95 V HN 0.494 nan 8.190 nan 0.000 0.862 96 D N 1.405 121.966 120.400 0.269 0.000 2.302 96 D HA 0.633 5.273 4.640 0.001 0.000 0.248 96 D C 0.783 177.220 176.300 0.228 0.000 1.094 96 D CA 0.977 55.122 54.000 0.241 0.000 0.897 96 D CB 1.738 42.605 40.800 0.113 0.000 1.200 96 D HN 0.773 nan 8.370 nan 0.000 0.429 97 G N -0.006 108.787 108.800 -0.011 0.000 2.420 97 G HA2 0.489 4.449 3.960 0.001 0.000 0.284 97 G HA3 0.489 4.449 3.960 0.001 0.000 0.284 97 G C -0.726 173.949 174.900 -0.374 0.000 1.177 97 G CA -0.315 44.418 45.100 -0.611 0.000 0.841 97 G HN 0.338 nan 8.290 nan 0.000 0.527 98 V N 1.794 121.417 119.914 -0.485 0.000 3.007 98 V HA 0.791 4.911 4.120 0.001 0.000 0.311 98 V C -1.375 174.451 176.094 -0.446 0.000 1.120 98 V CA -0.989 61.147 62.300 -0.273 0.000 0.980 98 V CB 1.937 33.689 31.823 -0.120 0.000 1.033 98 V HN 0.578 nan 8.190 nan 0.000 0.429 99 F N 2.565 122.416 119.950 -0.165 0.000 2.507 99 F HA 0.778 5.305 4.527 0.001 0.000 0.327 99 F C 1.066 176.847 175.800 -0.032 0.000 1.068 99 F CA -0.049 57.882 58.000 -0.116 0.000 0.965 99 F CB 1.668 40.588 39.000 -0.133 0.000 1.192 99 F HN 0.652 nan 8.300 nan 0.000 0.476 100 G N 0.170 109.080 108.800 0.184 0.000 2.636 100 G HA2 0.340 4.301 3.960 0.001 0.000 0.246 100 G HA3 0.340 4.301 3.960 0.001 0.000 0.246 100 G C 1.017 176.073 174.900 0.260 0.000 1.216 100 G CA -0.188 45.003 45.100 0.151 0.000 0.854 100 G HN 0.958 nan 8.290 nan 0.000 0.572 101 G N -0.934 107.964 108.800 0.162 0.000 2.509 101 G HA2 0.444 4.404 3.960 0.001 0.000 0.218 101 G HA3 0.444 4.404 3.960 0.001 0.000 0.218 101 G C 1.045 176.025 174.900 0.135 0.000 1.124 101 G CA 0.976 46.171 45.100 0.158 0.000 0.776 101 G HN 2.030 nan 8.290 nan 0.000 0.547 102 G N -2.211 106.573 108.800 -0.027 0.000 2.663 102 G HA2 0.217 4.177 3.960 0.001 0.000 0.686 102 G HA3 0.217 4.177 3.960 0.001 0.000 0.686 102 G C -0.628 174.161 174.900 -0.186 0.000 1.246 102 G CA -0.369 44.427 45.100 -0.506 0.000 0.795 102 G HN 0.727 nan 8.290 nan 0.000 0.627 103 T N 0.864 115.323 114.554 -0.159 0.000 2.937 103 T HA 0.505 4.855 4.350 0.001 0.000 0.297 103 T C -0.052 174.673 174.700 0.041 0.000 0.991 103 T CA -0.664 61.441 62.100 0.009 0.000 0.990 103 T CB 1.782 70.715 68.868 0.109 0.000 0.991 103 T HN 0.718 nan 8.240 nan 0.000 0.440 104 K N 3.264 123.686 120.400 0.038 0.000 2.273 104 K HA 0.448 4.768 4.320 0.001 0.000 0.287 104 K C -0.584 176.075 176.600 0.098 0.000 1.089 104 K CA -0.709 55.616 56.287 0.064 0.000 0.909 104 K CB 0.217 32.739 32.500 0.036 0.000 1.123 104 K HN 0.375 nan 8.250 nan 0.000 0.473 105 L N 4.459 125.783 121.223 0.168 0.000 2.265 105 L HA 0.321 4.661 4.340 0.001 0.000 0.288 105 L C -0.880 176.074 176.870 0.140 0.000 1.058 105 L CA 0.434 55.370 54.840 0.160 0.000 0.809 105 L CB 1.430 43.636 42.059 0.245 0.000 1.179 105 L HN 0.546 nan 8.230 nan 0.000 0.429 106 T N 4.767 119.381 114.554 0.099 0.000 2.771 106 T HA 0.440 4.791 4.350 0.001 0.000 0.281 106 T C -0.422 174.339 174.700 0.102 0.000 0.982 106 T CA -0.363 61.804 62.100 0.112 0.000 0.978 106 T CB 1.269 70.190 68.868 0.088 0.000 0.930 106 T HN 0.336 nan 8.240 nan 0.000 0.447 107 V N 5.883 125.870 119.914 0.121 0.000 2.385 107 V HA 0.287 4.407 4.120 0.001 0.000 0.269 107 V C 0.419 176.578 176.094 0.109 0.000 1.043 107 V CA -0.642 61.712 62.300 0.090 0.000 0.906 107 V CB 0.324 32.192 31.823 0.075 0.000 0.995 107 V HN 0.725 nan 8.190 nan 0.000 0.467 108 L N 4.272 125.546 121.223 0.086 0.000 2.472 108 L HA 0.669 5.010 4.340 0.001 0.000 0.260 108 L C 1.438 178.345 176.870 0.063 0.000 1.209 108 L CA 1.135 56.033 54.840 0.097 0.000 0.817 108 L CB 0.417 42.517 42.059 0.069 0.000 1.106 108 L HN 0.848 nan 8.230 nan 0.000 0.479 109 G N -0.562 108.275 108.800 0.060 0.000 3.465 109 G HA2 -0.163 3.797 3.960 0.001 0.000 0.196 109 G HA3 -0.163 3.797 3.960 0.001 0.000 0.196 109 G C 0.116 175.006 174.900 -0.018 0.000 1.170 109 G CA -0.584 44.526 45.100 0.016 0.000 0.887 109 G HN 0.455 nan 8.290 nan 0.000 0.444 110 Q N 2.379 122.125 119.800 -0.090 0.000 2.300 110 Q HA 0.322 4.662 4.340 0.001 0.000 0.280 110 Q C -2.091 173.843 176.000 -0.110 0.000 1.033 110 Q CA -0.716 54.944 55.803 -0.237 0.000 0.903 110 Q CB 0.969 29.317 28.738 -0.650 0.000 1.195 110 Q HN 0.266 nan 8.270 nan 0.000 0.386 111 P HA 0.083 nan 4.420 nan 0.000 0.274 111 P C -0.799 176.608 177.300 0.179 0.000 1.231 111 P CA -0.253 62.886 63.100 0.064 0.000 0.790 111 P CB 0.502 32.223 31.700 0.035 0.000 0.951 112 K N 1.213 121.741 120.400 0.214 0.000 2.448 112 K HA 0.388 4.709 4.320 0.001 0.000 0.278 112 K C -0.764 175.973 176.600 0.228 0.000 1.009 112 K CA -0.094 56.356 56.287 0.273 0.000 0.995 112 K CB -0.100 32.517 32.500 0.196 0.000 0.917 112 K HN 0.540 nan 8.250 nan 0.000 0.481 113 A N 3.380 126.370 122.820 0.283 0.000 2.385 113 A HA 0.589 4.909 4.320 0.001 0.000 0.290 113 A C -0.723 176.935 177.584 0.123 0.000 1.094 113 A CA -0.696 51.448 52.037 0.179 0.000 0.729 113 A CB 1.355 20.447 19.000 0.152 0.000 1.194 113 A HN 0.847 nan 8.150 nan 0.000 0.442 114 A N 4.308 127.176 122.820 0.080 0.000 2.483 114 A HA 0.615 4.935 4.320 0.001 0.000 0.238 114 A C -2.085 175.463 177.584 -0.059 0.000 1.070 114 A CA -0.904 51.127 52.037 -0.011 0.000 0.770 114 A CB -0.431 18.590 19.000 0.035 0.000 1.008 114 A HN 0.612 nan 8.150 nan 0.000 0.497 115 P HA 0.125 nan 4.420 nan 0.000 0.275 115 P C -0.336 176.960 177.300 -0.007 0.000 1.228 115 P CA -0.088 62.996 63.100 -0.027 0.000 0.786 115 P CB 1.042 32.610 31.700 -0.220 0.000 0.927 116 S N 1.909 117.635 115.700 0.043 0.000 2.430 116 S HA 0.361 4.832 4.470 0.001 0.000 0.289 116 S C -0.399 174.199 174.600 -0.002 0.000 1.143 116 S CA -0.656 57.550 58.200 0.011 0.000 1.067 116 S CB -0.268 62.945 63.200 0.022 0.000 0.964 116 S HN 0.376 nan 8.310 nan 0.000 0.485 117 V N 5.292 125.178 119.914 -0.046 0.000 2.495 117 V HA 0.806 4.927 4.120 0.001 0.000 0.298 117 V C -0.636 175.393 176.094 -0.107 0.000 1.031 117 V CA -0.084 62.170 62.300 -0.076 0.000 0.871 117 V CB 1.944 33.696 31.823 -0.119 0.000 0.988 117 V HN 0.894 nan 8.190 nan 0.000 0.432 118 T N 8.162 122.642 114.554 -0.124 0.000 2.848 118 T HA 0.502 4.853 4.350 0.001 0.000 0.285 118 T C -0.787 173.757 174.700 -0.260 0.000 0.995 118 T CA -0.314 61.646 62.100 -0.234 0.000 0.970 118 T CB 1.343 70.049 68.868 -0.269 0.000 0.976 118 T HN 0.740 nan 8.240 nan 0.000 0.441 119 L N 3.969 125.002 121.223 -0.317 0.000 2.313 119 L HA 0.657 4.998 4.340 0.001 0.000 0.283 119 L C -1.512 175.189 176.870 -0.281 0.000 1.013 119 L CA -0.823 53.909 54.840 -0.180 0.000 0.816 119 L CB 0.796 42.805 42.059 -0.084 0.000 1.236 119 L HN 0.593 nan 8.230 nan 0.000 0.419 120 F N 5.377 125.343 119.950 0.026 0.000 2.480 120 F HA 0.584 5.111 4.527 0.001 0.000 0.329 120 F C -1.847 173.938 175.800 -0.026 0.000 1.091 120 F CA -1.942 56.063 58.000 0.008 0.000 0.972 120 F CB 1.419 40.411 39.000 -0.013 0.000 1.150 120 F HN 0.359 nan 8.300 nan 0.000 0.467 121 P HA 0.238 nan 4.420 nan 0.000 0.277 121 P C -2.734 174.411 177.300 -0.259 0.000 1.271 121 P CA -1.711 61.311 63.100 -0.129 0.000 0.795 121 P CB -0.028 31.692 31.700 0.033 0.000 1.101 122 P HA 0.017 nan 4.420 nan 0.000 0.268 122 P C 0.263 177.421 177.300 -0.236 0.000 1.205 122 P CA 0.315 63.146 63.100 -0.449 0.000 0.771 122 P CB 0.068 31.352 31.700 -0.693 0.000 0.858 123 S N 1.064 116.679 115.700 -0.143 0.000 2.614 123 S HA 0.131 4.602 4.470 0.001 0.000 0.265 123 S C 1.427 175.998 174.600 -0.049 0.000 1.303 123 S CA -0.276 57.882 58.200 -0.071 0.000 1.000 123 S CB 0.276 63.435 63.200 -0.069 0.000 0.935 123 S HN 0.357 nan 8.310 nan 0.000 0.551 124 S N 1.256 116.952 115.700 -0.006 0.000 2.359 124 S HA -0.178 4.293 4.470 0.001 0.000 0.223 124 S C 1.772 176.369 174.600 -0.004 0.000 1.039 124 S CA 1.873 60.081 58.200 0.012 0.000 1.042 124 S CB -0.699 62.515 63.200 0.024 0.000 0.915 124 S HN 0.862 nan 8.310 nan 0.000 0.439 125 E N 0.670 120.860 120.200 -0.016 0.000 2.118 125 E HA -0.180 4.171 4.350 0.001 0.000 0.195 125 E C 2.208 178.791 176.600 -0.029 0.000 0.992 125 E CA 1.087 57.475 56.400 -0.020 0.000 0.804 125 E CB -0.073 29.612 29.700 -0.025 0.000 0.741 125 E HN 0.567 nan 8.360 nan 0.000 0.458 126 E N 0.538 120.710 120.200 -0.046 0.000 2.047 126 E HA -0.176 4.174 4.350 0.001 0.000 0.191 126 E C 2.081 178.652 176.600 -0.049 0.000 0.987 126 E CA 0.659 57.024 56.400 -0.058 0.000 0.799 126 E CB 0.015 29.662 29.700 -0.089 0.000 0.752 126 E HN 0.212 nan 8.360 nan 0.000 0.449 127 L N 0.564 121.761 121.223 -0.044 0.000 2.079 127 L HA -0.243 4.098 4.340 0.001 0.000 0.210 127 L C 2.644 179.520 176.870 0.010 0.000 1.081 127 L CA 1.396 56.231 54.840 -0.008 0.000 0.752 127 L CB -0.346 41.731 42.059 0.031 0.000 0.896 127 L HN 0.218 nan 8.230 nan 0.000 0.433 128 Q N -0.512 119.291 119.800 0.006 0.000 2.224 128 Q HA -0.077 4.263 4.340 0.001 0.000 0.203 128 Q C 1.931 177.931 176.000 -0.000 0.000 0.970 128 Q CA 1.130 56.938 55.803 0.008 0.000 0.865 128 Q CB -0.092 28.650 28.738 0.007 0.000 0.922 128 Q HN 0.526 nan 8.270 nan 0.000 0.445 129 A N 0.726 123.539 122.820 -0.011 0.000 2.302 129 A HA -0.003 4.317 4.320 0.001 0.000 0.219 129 A C 0.508 178.083 177.584 -0.015 0.000 1.243 129 A CA 0.032 52.059 52.037 -0.015 0.000 0.856 129 A CB -0.055 18.931 19.000 -0.025 0.000 0.893 129 A HN 0.413 nan 8.150 nan 0.000 0.491 130 N N -1.093 117.603 118.700 -0.007 0.000 2.800 130 N HA -0.130 4.611 4.740 0.001 0.000 0.250 130 N C -0.533 174.971 175.510 -0.010 0.000 1.078 130 N CA 1.334 54.384 53.050 -0.001 0.000 0.804 130 N CB -0.757 37.730 38.487 0.000 0.000 1.135 130 N HN 0.644 nan 8.380 nan 0.000 0.565 131 K N -0.319 120.065 120.400 -0.027 0.000 2.444 131 K HA 0.818 5.138 4.320 0.001 0.000 0.252 131 K C -0.914 175.638 176.600 -0.080 0.000 0.993 131 K CA -0.424 55.835 56.287 -0.047 0.000 0.847 131 K CB 2.219 34.686 32.500 -0.054 0.000 1.340 131 K HN 0.114 nan 8.250 nan 0.000 0.446 132 A N 0.950 123.704 122.820 -0.110 0.000 2.442 132 A HA 0.497 4.817 4.320 0.001 0.000 0.284 132 A C -0.902 176.549 177.584 -0.221 0.000 1.058 132 A CA -0.654 51.261 52.037 -0.204 0.000 0.738 132 A CB 1.084 19.953 19.000 -0.218 0.000 1.242 132 A HN 0.638 nan 8.150 nan 0.000 0.421 133 T N 0.500 114.914 114.554 -0.234 0.000 2.879 133 T HA 0.652 5.002 4.350 0.001 0.000 0.290 133 T C -0.749 173.830 174.700 -0.202 0.000 0.993 133 T CA -0.615 61.374 62.100 -0.184 0.000 0.975 133 T CB 0.755 69.583 68.868 -0.066 0.000 0.981 133 T HN 0.325 nan 8.240 nan 0.000 0.439 134 L N 3.028 124.107 121.223 -0.240 0.000 2.350 134 L HA 0.638 4.979 4.340 0.001 0.000 0.275 134 L C -0.115 176.765 176.870 0.016 0.000 1.099 134 L CA -0.526 54.231 54.840 -0.138 0.000 0.808 134 L CB 1.573 43.547 42.059 -0.141 0.000 1.149 134 L HN 0.611 nan 8.230 nan 0.000 0.442 135 V N 1.846 121.831 119.914 0.119 0.000 2.407 135 V HA 0.297 4.417 4.120 0.001 0.000 0.291 135 V C -0.591 175.575 176.094 0.120 0.000 1.018 135 V CA -0.609 61.704 62.300 0.021 0.000 0.842 135 V CB 1.689 33.546 31.823 0.057 0.000 0.996 135 V HN 0.863 nan 8.190 nan 0.000 0.426 136 c N 7.735 126.359 118.600 0.041 0.000 2.239 136 c HA 0.623 5.194 4.570 0.001 0.000 0.323 136 c C -0.484 173.567 174.090 -0.065 0.000 1.205 136 c CA -0.629 55.691 56.329 -0.016 0.000 1.584 136 c CB -0.628 41.816 42.510 -0.111 0.000 2.201 136 c HN 0.678 nan 8.230 nan 0.000 0.475 137 L N 7.466 128.680 121.223 -0.015 0.000 2.275 137 L HA 0.582 4.922 4.340 0.001 0.000 0.288 137 L C 0.060 176.945 176.870 0.026 0.000 1.046 137 L CA -0.171 54.685 54.840 0.028 0.000 0.805 137 L CB 0.968 43.083 42.059 0.094 0.000 1.193 137 L HN 0.571 nan 8.230 nan 0.000 0.426 138 I N 2.777 123.396 120.570 0.081 0.000 2.439 138 I HA 0.462 4.633 4.170 0.001 0.000 0.283 138 I C 0.041 176.344 176.117 0.310 0.000 1.023 138 I CA -0.138 61.243 61.300 0.134 0.000 1.100 138 I CB 1.782 39.824 38.000 0.069 0.000 1.238 138 I HN 0.667 nan 8.210 nan 0.000 0.445 139 S N 2.393 118.249 115.700 0.259 0.000 2.661 139 S HA 0.632 5.103 4.470 0.001 0.000 0.285 139 S C -0.474 174.241 174.600 0.192 0.000 1.138 139 S CA -0.657 57.655 58.200 0.187 0.000 0.855 139 S CB 2.097 65.343 63.200 0.077 0.000 1.136 139 S HN 0.638 nan 8.310 nan 0.000 0.484 140 D N -0.159 120.253 120.400 0.020 0.000 2.835 140 D HA -0.112 4.529 4.640 0.001 0.000 0.230 140 D C -0.527 175.831 176.300 0.098 0.000 1.130 140 D CA 1.465 55.476 54.000 0.018 0.000 0.738 140 D CB -1.937 38.884 40.800 0.034 0.000 1.090 140 D HN 0.593 nan 8.370 nan 0.000 0.433 141 F N -1.206 118.758 119.950 0.023 0.000 2.507 141 F HA 0.759 5.287 4.527 0.001 0.000 0.327 141 F C -0.503 175.443 175.800 0.243 0.000 1.068 141 F CA -1.350 56.628 58.000 -0.037 0.000 0.965 141 F CB 1.511 40.284 39.000 -0.379 0.000 1.192 141 F HN -0.086 nan 8.300 nan 0.000 0.476 142 Y N 2.290 122.771 120.300 0.302 0.000 2.482 142 Y HA 0.533 5.084 4.550 0.001 0.000 0.334 142 Y C -3.016 173.122 175.900 0.396 0.000 1.091 142 Y CA -2.521 55.780 58.100 0.334 0.000 1.027 142 Y CB 2.473 41.068 38.460 0.226 0.000 1.306 142 Y HN 0.447 nan 8.280 nan 0.000 0.446 143 P HA 0.201 nan 4.420 nan 0.000 0.272 143 P C 0.137 177.331 177.300 -0.177 0.000 1.240 143 P CA 0.063 62.760 63.100 -0.672 0.000 0.791 143 P CB 0.774 32.152 31.700 -0.536 0.000 0.978 144 G N -0.140 108.294 108.800 -0.611 0.000 3.414 144 G HA2 0.377 4.337 3.960 0.001 0.000 0.258 144 G HA3 0.377 4.337 3.960 0.001 0.000 0.258 144 G C 0.051 174.870 174.900 -0.134 0.000 1.348 144 G CA 0.040 44.735 45.100 -0.675 0.000 1.319 144 G HN 0.655 nan 8.290 nan 0.000 0.555 145 A N -0.358 122.475 122.820 0.022 0.000 2.342 145 A HA 0.824 5.144 4.320 0.001 0.000 0.323 145 A C -1.106 176.501 177.584 0.039 0.000 1.125 145 A CA -0.675 51.368 52.037 0.011 0.000 0.785 145 A CB 2.491 21.444 19.000 -0.079 0.000 1.221 145 A HN 0.576 nan 8.150 nan 0.000 0.463 146 V N 1.368 121.270 119.914 -0.021 0.000 3.048 146 V HA 0.784 4.904 4.120 0.001 0.000 0.303 146 V C -0.454 175.586 176.094 -0.089 0.000 1.214 146 V CA 0.218 62.443 62.300 -0.125 0.000 0.984 146 V CB 2.868 34.436 31.823 -0.425 0.000 1.054 146 V HN 1.422 nan 8.190 nan 0.000 0.430 147 T N 1.961 116.456 114.554 -0.099 0.000 2.863 147 T HA 0.841 5.191 4.350 0.001 0.000 0.285 147 T C -1.150 173.495 174.700 -0.091 0.000 1.009 147 T CA -0.676 61.383 62.100 -0.068 0.000 0.989 147 T CB 1.671 70.510 68.868 -0.048 0.000 1.004 147 T HN 0.562 nan 8.240 nan 0.000 0.455 148 V N 1.909 121.785 119.914 -0.064 0.000 2.540 148 V HA 0.849 4.969 4.120 0.001 0.000 0.302 148 V C 0.078 176.137 176.094 -0.058 0.000 1.035 148 V CA -0.776 61.459 62.300 -0.108 0.000 0.873 148 V CB 1.248 33.023 31.823 -0.080 0.000 0.992 148 V HN 1.364 nan 8.190 nan 0.000 0.428 149 A N 4.029 126.771 122.820 -0.131 0.000 2.435 149 A HA 0.908 5.228 4.320 0.001 0.000 0.304 149 A C -1.826 175.687 177.584 -0.119 0.000 1.064 149 A CA -0.561 51.461 52.037 -0.025 0.000 0.727 149 A CB 1.229 20.224 19.000 -0.009 0.000 1.284 149 A HN 0.761 nan 8.150 nan 0.000 0.415 150 W N 1.161 122.473 121.300 0.021 0.000 2.606 150 W HA 0.643 5.303 4.660 0.001 0.000 0.332 150 W C 0.020 176.563 176.519 0.041 0.000 1.052 150 W CA -0.261 57.108 57.345 0.040 0.000 1.223 150 W CB 1.886 31.380 29.460 0.056 0.000 1.383 150 W HN 0.522 nan 8.180 nan 0.000 0.524 151 K N 1.942 122.508 120.400 0.277 0.000 2.371 151 K HA 0.817 5.138 4.320 0.001 0.000 0.251 151 K C -1.057 175.632 176.600 0.147 0.000 0.934 151 K CA -1.187 55.196 56.287 0.159 0.000 0.798 151 K CB 2.304 34.844 32.500 0.068 0.000 1.204 151 K HN 0.451 nan 8.250 nan 0.000 0.427 152 A N 2.528 125.355 122.820 0.010 0.000 2.323 152 A HA 0.374 4.694 4.320 0.001 0.000 0.305 152 A C -0.715 176.744 177.584 -0.210 0.000 1.275 152 A CA -0.402 51.477 52.037 -0.263 0.000 0.804 152 A CB 0.151 18.900 19.000 -0.419 0.000 1.152 152 A HN 0.855 nan 8.150 nan 0.000 0.487 153 D N 2.005 122.290 120.400 -0.192 0.000 2.705 153 D HA -0.167 4.474 4.640 0.001 0.000 0.240 153 D C 0.829 177.108 176.300 -0.035 0.000 1.137 153 D CA 1.756 55.706 54.000 -0.083 0.000 0.677 153 D CB -1.434 39.357 40.800 -0.015 0.000 1.049 153 D HN 0.928 nan 8.370 nan 0.000 0.427 154 S N -2.707 112.976 115.700 -0.028 0.000 2.691 154 S HA -0.231 4.239 4.470 0.001 0.000 0.262 154 S C 0.459 175.059 174.600 0.001 0.000 1.284 154 S CA 1.387 59.581 58.200 -0.010 0.000 1.372 154 S CB -0.566 62.629 63.200 -0.009 0.000 1.693 154 S HN 0.462 nan 8.310 nan 0.000 0.647 155 S N 2.552 118.252 115.700 0.001 0.000 2.451 155 S HA 0.575 5.045 4.470 0.001 0.000 0.301 155 S C -2.516 172.104 174.600 0.032 0.000 1.116 155 S CA -1.136 57.073 58.200 0.015 0.000 1.093 155 S CB 1.488 64.700 63.200 0.018 0.000 1.017 155 S HN 0.094 nan 8.310 nan 0.000 0.482 156 P HA 0.208 nan 4.420 nan 0.000 0.271 156 P C -1.188 176.160 177.300 0.081 0.000 1.216 156 P CA -0.361 62.782 63.100 0.071 0.000 0.776 156 P CB 0.433 32.167 31.700 0.056 0.000 0.881 157 V N 4.384 124.372 119.914 0.124 0.000 2.378 157 V HA 0.229 4.349 4.120 0.001 0.000 0.288 157 V C 1.014 177.165 176.094 0.095 0.000 1.016 157 V CA -0.235 62.127 62.300 0.103 0.000 0.840 157 V CB 1.398 33.293 31.823 0.120 0.000 0.994 157 V HN 0.401 nan 8.190 nan 0.000 0.431 158 K N 3.413 123.849 120.400 0.059 0.000 2.121 158 K HA 0.394 4.715 4.320 0.001 0.000 0.203 158 K C 1.121 177.734 176.600 0.022 0.000 1.041 158 K CA 0.963 57.279 56.287 0.049 0.000 0.969 158 K CB -0.098 32.426 32.500 0.041 0.000 0.799 158 K HN 0.787 nan 8.250 nan 0.000 0.456 159 A N 0.032 122.857 122.820 0.008 0.000 2.462 159 A HA 0.457 4.777 4.320 0.001 0.000 0.243 159 A C 0.858 178.413 177.584 -0.049 0.000 1.076 159 A CA 0.520 52.550 52.037 -0.011 0.000 0.773 159 A CB -0.622 18.376 19.000 -0.003 0.000 1.010 159 A HN 0.616 nan 8.150 nan 0.000 0.493 160 G N 0.613 109.379 108.800 -0.056 0.000 2.176 160 G HA2 -0.089 3.872 3.960 0.001 0.000 0.252 160 G HA3 -0.089 3.872 3.960 0.001 0.000 0.252 160 G C -0.051 174.762 174.900 -0.146 0.000 1.024 160 G CA 0.163 45.207 45.100 -0.093 0.000 0.755 160 G HN 1.403 nan 8.290 nan 0.000 0.507 161 V N -0.186 119.666 119.914 -0.103 0.000 2.398 161 V HA 0.665 4.785 4.120 0.001 0.000 0.286 161 V C 0.045 176.148 176.094 0.016 0.000 1.026 161 V CA -0.512 61.731 62.300 -0.096 0.000 0.868 161 V CB 1.790 33.602 31.823 -0.018 0.000 0.982 161 V HN 0.361 nan 8.190 nan 0.000 0.443 162 E N 2.060 122.302 120.200 0.070 0.000 2.244 162 E HA 0.546 4.896 4.350 0.001 0.000 0.260 162 E C -0.540 176.199 176.600 0.232 0.000 0.884 162 E CA -0.240 56.231 56.400 0.118 0.000 0.777 162 E CB 2.039 31.775 29.700 0.060 0.000 1.197 162 E HN 0.772 nan 8.360 nan 0.000 0.416 163 T N 1.021 115.696 114.554 0.201 0.000 2.863 163 T HA 0.539 4.890 4.350 0.001 0.000 0.285 163 T C -0.002 174.802 174.700 0.172 0.000 1.009 163 T CA -0.644 61.589 62.100 0.221 0.000 0.989 163 T CB 1.184 70.175 68.868 0.205 0.000 1.004 163 T HN 0.419 nan 8.240 nan 0.000 0.455 164 T N 1.263 115.930 114.554 0.188 0.000 2.882 164 T HA 0.539 4.889 4.350 0.001 0.000 0.287 164 T C 0.531 175.314 174.700 0.137 0.000 1.014 164 T CA -0.506 61.686 62.100 0.153 0.000 1.049 164 T CB 0.508 69.474 68.868 0.165 0.000 1.001 164 T HN 0.921 nan 8.240 nan 0.000 0.525 165 T N 0.530 115.154 114.554 0.117 0.000 2.856 165 T HA 0.510 4.861 4.350 0.001 0.000 0.292 165 T C -2.310 172.477 174.700 0.145 0.000 0.980 165 T CA -1.555 60.614 62.100 0.115 0.000 1.091 165 T CB 0.327 69.247 68.868 0.086 0.000 0.936 165 T HN 0.665 nan 8.240 nan 0.000 0.503 166 P HA 0.223 nan 4.420 nan 0.000 0.267 166 P C -0.499 176.942 177.300 0.235 0.000 1.200 166 P CA -0.308 62.942 63.100 0.249 0.000 0.772 166 P CB 0.594 32.488 31.700 0.324 0.000 0.855 167 S N 0.374 116.208 115.700 0.224 0.000 2.548 167 S HA 0.431 4.901 4.470 0.001 0.000 0.286 167 S C -0.498 174.120 174.600 0.030 0.000 1.098 167 S CA -1.072 57.226 58.200 0.163 0.000 0.930 167 S CB 1.813 65.062 63.200 0.081 0.000 1.070 167 S HN 0.407 nan 8.310 nan 0.000 0.480 168 K N 1.686 122.012 120.400 -0.124 0.000 2.383 168 K HA 0.154 4.474 4.320 0.001 0.000 0.286 168 K C 0.987 177.413 176.600 -0.289 0.000 1.051 168 K CA -0.086 55.897 56.287 -0.508 0.000 0.974 168 K CB 0.455 32.686 32.500 -0.449 0.000 0.968 168 K HN 0.736 nan 8.250 nan 0.000 0.475 169 Q N 1.334 120.942 119.800 -0.319 0.000 1.742 169 Q HA -0.093 4.248 4.340 0.001 0.000 0.336 169 Q C 0.936 176.857 176.000 -0.132 0.000 0.966 169 Q CA 1.468 57.162 55.803 -0.182 0.000 0.893 169 Q CB -0.037 28.598 28.738 -0.171 0.000 0.927 169 Q HN 0.709 nan 8.270 nan 0.000 0.417 170 S N -1.158 114.467 115.700 -0.125 0.000 4.074 170 S HA 0.009 4.480 4.470 0.001 0.000 0.220 170 S C -0.384 174.164 174.600 -0.087 0.000 1.164 170 S CA 0.064 58.212 58.200 -0.087 0.000 1.020 170 S CB -0.424 62.740 63.200 -0.061 0.000 1.299 170 S HN 0.521 nan 8.310 nan 0.000 0.509 171 N N 2.221 120.868 118.700 -0.089 0.000 2.260 171 N HA 0.078 4.819 4.740 0.001 0.000 0.230 171 N C -0.394 175.033 175.510 -0.138 0.000 1.323 171 N CA 0.269 53.262 53.050 -0.095 0.000 0.897 171 N CB -0.535 37.904 38.487 -0.081 0.000 1.146 171 N HN 0.381 nan 8.380 nan 0.000 0.460 172 N N -1.368 117.247 118.700 -0.141 0.000 2.484 172 N HA 0.057 4.797 4.740 0.001 0.000 0.245 172 N C -0.676 174.717 175.510 -0.194 0.000 1.184 172 N CA -0.138 52.806 53.050 -0.176 0.000 0.884 172 N CB 0.125 38.533 38.487 -0.130 0.000 1.182 172 N HN 0.360 nan 8.380 nan 0.000 0.493 173 K N -0.109 120.159 120.400 -0.221 0.000 2.210 173 K HA 0.412 4.732 4.320 0.001 0.000 0.236 173 K C -0.997 175.314 176.600 -0.482 0.000 1.016 173 K CA -0.326 55.853 56.287 -0.180 0.000 0.913 173 K CB 0.906 33.350 32.500 -0.093 0.000 1.141 173 K HN -0.007 nan 8.250 nan 0.000 0.462 174 Y N -0.323 119.698 120.300 -0.464 0.000 2.487 174 Y HA 0.669 5.219 4.550 0.001 0.000 0.337 174 Y C -0.203 175.089 175.900 -1.014 0.000 1.076 174 Y CA -0.957 56.716 58.100 -0.712 0.000 1.115 174 Y CB 2.197 40.200 38.460 -0.762 0.000 1.235 174 Y HN 0.548 nan 8.280 nan 0.000 0.468 175 A N 1.258 123.885 122.820 -0.322 0.000 2.454 175 A HA 0.986 5.306 4.320 0.001 0.000 0.302 175 A C -1.355 176.360 177.584 0.218 0.000 1.079 175 A CA -0.288 51.731 52.037 -0.031 0.000 0.731 175 A CB 1.362 20.363 19.000 0.001 0.000 1.299 175 A HN 0.974 nan 8.150 nan 0.000 0.413 176 A N 0.304 123.327 122.820 0.337 0.000 2.609 176 A HA 0.915 5.235 4.320 0.001 0.000 0.291 176 A C -0.457 177.239 177.584 0.187 0.000 1.096 176 A CA 0.137 52.340 52.037 0.277 0.000 0.684 176 A CB 1.170 20.371 19.000 0.335 0.000 1.282 176 A HN 2.363 nan 8.150 nan 0.000 0.412 177 S N -0.244 115.552 115.700 0.159 0.000 2.546 177 S HA 0.857 5.327 4.470 0.001 0.000 0.274 177 S C -0.669 173.995 174.600 0.107 0.000 1.121 177 S CA -0.300 57.952 58.200 0.087 0.000 0.887 177 S CB 1.706 64.967 63.200 0.101 0.000 1.094 177 S HN 1.665 nan 8.310 nan 0.000 0.474 178 S N 0.738 116.442 115.700 0.007 0.000 2.548 178 S HA 0.801 5.271 4.470 0.001 0.000 0.286 178 S C -2.114 172.555 174.600 0.115 0.000 1.098 178 S CA -0.530 57.803 58.200 0.222 0.000 0.930 178 S CB 0.849 64.276 63.200 0.378 0.000 1.070 178 S HN 0.671 nan 8.310 nan 0.000 0.480 179 Y N 2.145 122.591 120.300 0.244 0.000 2.421 179 Y HA 0.614 5.164 4.550 0.001 0.000 0.339 179 Y C -0.760 174.927 175.900 -0.355 0.000 0.996 179 Y CA -0.887 57.205 58.100 -0.014 0.000 1.046 179 Y CB 1.796 40.241 38.460 -0.025 0.000 1.226 179 Y HN 0.536 nan 8.280 nan 0.000 0.445 180 L N 2.560 123.444 121.223 -0.565 0.000 2.333 180 L HA 0.686 5.027 4.340 0.001 0.000 0.280 180 L C -0.728 175.903 176.870 -0.397 0.000 1.004 180 L CA -0.194 54.201 54.840 -0.741 0.000 0.820 180 L CB 1.721 42.946 42.059 -1.390 0.000 1.247 180 L HN 0.512 nan 8.230 nan 0.000 0.416 181 S N 5.781 121.323 115.700 -0.264 0.000 2.442 181 S HA 0.810 5.281 4.470 0.001 0.000 0.297 181 S C -0.523 173.988 174.600 -0.148 0.000 1.131 181 S CA -0.432 57.663 58.200 -0.175 0.000 1.092 181 S CB 0.571 63.699 63.200 -0.120 0.000 0.998 181 S HN 0.564 nan 8.310 nan 0.000 0.478 182 L N 1.896 123.041 121.223 -0.130 0.000 2.327 182 L HA 0.611 4.951 4.340 0.001 0.000 0.258 182 L C 0.451 177.305 176.870 -0.026 0.000 1.024 182 L CA -1.116 53.686 54.840 -0.062 0.000 0.825 182 L CB 2.211 44.236 42.059 -0.056 0.000 1.386 182 L HN 0.585 nan 8.230 nan 0.000 0.417 183 T N -3.299 111.271 114.554 0.027 0.000 2.882 183 T HA 0.286 4.636 4.350 0.001 0.000 0.287 183 T C -2.121 172.639 174.700 0.100 0.000 1.014 183 T CA -1.665 60.462 62.100 0.044 0.000 1.049 183 T CB 1.373 70.272 68.868 0.051 0.000 1.001 183 T HN 0.298 nan 8.240 nan 0.000 0.525 184 P HA -0.104 nan 4.420 nan 0.000 0.216 184 P C 1.242 178.671 177.300 0.214 0.000 1.153 184 P CA 1.134 64.338 63.100 0.174 0.000 0.858 184 P CB 0.063 31.832 31.700 0.115 0.000 0.789 185 E N -0.540 119.744 120.200 0.140 0.000 2.051 185 E HA -0.193 4.158 4.350 0.001 0.000 0.192 185 E C 2.209 178.900 176.600 0.152 0.000 0.991 185 E CA 1.178 57.647 56.400 0.116 0.000 0.799 185 E CB -0.879 28.866 29.700 0.076 0.000 0.748 185 E HN 0.335 nan 8.360 nan 0.000 0.449 186 Q N -0.327 119.583 119.800 0.183 0.000 2.077 186 Q HA -0.209 4.132 4.340 0.001 0.000 0.206 186 Q C 1.984 178.233 176.000 0.415 0.000 0.989 186 Q CA 1.663 57.626 55.803 0.266 0.000 0.853 186 Q CB -0.439 28.427 28.738 0.213 0.000 0.907 186 Q HN 0.535 nan 8.270 nan 0.000 0.418 187 W N 1.518 122.907 121.300 0.148 0.000 2.335 187 W HA -0.212 4.449 4.660 0.001 0.000 0.311 187 W C 1.035 177.720 176.519 0.276 0.000 1.213 187 W CA 1.192 58.621 57.345 0.140 0.000 1.274 187 W CB -0.047 29.396 29.460 -0.028 0.000 1.148 187 W HN 0.013 nan 8.180 nan 0.000 0.498 188 K N 0.543 120.918 120.400 -0.041 0.000 2.555 188 K HA -0.063 4.257 4.320 0.001 0.000 0.193 188 K C 1.226 177.735 176.600 -0.152 0.000 1.032 188 K CA 1.076 57.224 56.287 -0.231 0.000 1.004 188 K CB -0.099 32.378 32.500 -0.039 0.000 0.804 188 K HN 0.052 nan 8.250 nan 0.000 0.496 189 S N -0.562 115.098 115.700 -0.065 0.000 2.661 189 S HA 0.218 4.688 4.470 0.001 0.000 0.245 189 S C -0.621 173.737 174.600 -0.403 0.000 1.117 189 S CA -0.841 57.254 58.200 -0.174 0.000 1.091 189 S CB -0.086 63.020 63.200 -0.157 0.000 0.887 189 S HN 0.149 nan 8.310 nan 0.000 0.491 190 H N 0.101 119.086 119.070 -0.140 0.000 2.806 190 H HA 0.503 5.059 4.556 0.001 0.000 0.367 190 H C 0.634 175.794 175.328 -0.279 0.000 1.136 190 H CA -1.091 54.812 56.048 -0.242 0.000 1.178 190 H CB 1.334 30.823 29.762 -0.455 0.000 1.718 190 H HN -0.016 nan 8.280 nan 0.000 0.540 191 R N 0.901 121.329 120.500 -0.121 0.000 2.105 191 R HA -0.020 4.321 4.340 0.001 0.000 0.239 191 R C 0.066 176.291 176.300 -0.126 0.000 1.135 191 R CA 1.386 57.417 56.100 -0.116 0.000 0.967 191 R CB 0.062 30.313 30.300 -0.081 0.000 0.861 191 R HN 0.564 nan 8.270 nan 0.000 0.442 192 S N -2.070 113.512 115.700 -0.197 0.000 2.578 192 S HA 0.463 4.933 4.470 0.001 0.000 0.272 192 S C -1.541 172.875 174.600 -0.308 0.000 1.145 192 S CA -1.188 56.937 58.200 -0.124 0.000 0.835 192 S CB 0.969 64.154 63.200 -0.025 0.000 1.104 192 S HN 0.110 nan 8.310 nan 0.000 0.458 193 Y N 0.773 121.164 120.300 0.151 0.000 2.536 193 Y HA 0.784 5.334 4.550 0.001 0.000 0.347 193 Y C 0.356 176.371 175.900 0.193 0.000 1.000 193 Y CA -0.427 57.797 58.100 0.207 0.000 1.051 193 Y CB 2.586 41.250 38.460 0.339 0.000 1.259 193 Y HN 1.058 nan 8.280 nan 0.000 0.468 194 S N 0.162 116.056 115.700 0.323 0.000 2.549 194 S HA 0.562 5.033 4.470 0.001 0.000 0.280 194 S C -1.511 173.057 174.600 -0.053 0.000 1.109 194 S CA -0.823 57.452 58.200 0.125 0.000 0.905 194 S CB 1.467 64.687 63.200 0.033 0.000 1.081 194 S HN 0.840 nan 8.310 nan 0.000 0.477 195 c N 2.676 121.071 118.600 -0.342 0.000 2.273 195 c HA 0.565 5.135 4.570 0.001 0.000 0.328 195 c C -0.288 173.531 174.090 -0.453 0.000 1.275 195 c CA -0.103 55.751 56.329 -0.793 0.000 1.704 195 c CB -0.278 41.687 42.510 -0.907 0.000 2.326 195 c HN 0.925 nan 8.230 nan 0.000 0.517 196 Q N 4.275 123.824 119.800 -0.420 0.000 2.347 196 Q HA 0.525 4.866 4.340 0.001 0.000 0.262 196 Q C -1.018 174.836 176.000 -0.243 0.000 0.980 196 Q CA -0.359 55.294 55.803 -0.249 0.000 0.867 196 Q CB 1.996 30.639 28.738 -0.159 0.000 1.242 196 Q HN 0.621 nan 8.270 nan 0.000 0.453 197 V N 2.786 122.574 119.914 -0.209 0.000 2.384 197 V HA 0.374 4.494 4.120 0.001 0.000 0.287 197 V C -0.166 175.841 176.094 -0.145 0.000 1.020 197 V CA -0.457 61.723 62.300 -0.200 0.000 0.850 197 V CB 1.803 33.487 31.823 -0.232 0.000 0.987 197 V HN 0.715 nan 8.190 nan 0.000 0.436 198 T N 4.733 119.213 114.554 -0.123 0.000 2.779 198 T HA 0.447 4.798 4.350 0.001 0.000 0.280 198 T C -0.725 173.944 174.700 -0.051 0.000 0.987 198 T CA -0.278 61.775 62.100 -0.077 0.000 0.966 198 T CB 0.399 69.224 68.868 -0.072 0.000 0.933 198 T HN 0.729 nan 8.240 nan 0.000 0.442 199 H N 3.140 122.125 119.070 -0.142 0.000 2.924 199 H HA 0.148 4.704 4.556 0.001 0.000 0.333 199 H C -0.474 174.806 175.328 -0.079 0.000 0.979 199 H CA -0.442 55.522 56.048 -0.141 0.000 1.326 199 H CB 0.870 30.529 29.762 -0.171 0.000 1.600 199 H HN 0.711 nan 8.280 nan 0.000 0.520 200 E N 3.447 123.378 120.200 -0.449 0.000 2.252 200 E HA -0.203 4.148 4.350 0.001 0.000 0.218 200 E C 0.874 177.391 176.600 -0.138 0.000 1.253 200 E CA 1.013 57.232 56.400 -0.302 0.000 0.705 200 E CB -1.776 27.729 29.700 -0.324 0.000 1.172 200 E HN 1.113 nan 8.360 nan 0.000 0.369 201 G N 0.073 108.809 108.800 -0.107 0.000 2.187 201 G HA2 -0.371 3.589 3.960 0.001 0.000 0.261 201 G HA3 -0.371 3.589 3.960 0.001 0.000 0.261 201 G C 0.172 175.046 174.900 -0.043 0.000 1.000 201 G CA 1.117 46.179 45.100 -0.065 0.000 0.718 201 G HN 1.201 nan 8.290 nan 0.000 0.519 202 S N -1.158 114.521 115.700 -0.034 0.000 2.538 202 S HA 0.795 5.266 4.470 0.001 0.000 0.288 202 S C -0.582 174.008 174.600 -0.017 0.000 1.108 202 S CA 0.133 58.323 58.200 -0.016 0.000 0.971 202 S CB 2.717 65.918 63.200 0.002 0.000 1.041 202 S HN 0.590 nan 8.310 nan 0.000 0.483 203 T N 2.691 117.228 114.554 -0.029 0.000 2.792 203 T HA 0.562 4.912 4.350 0.001 0.000 0.280 203 T C -0.481 174.187 174.700 -0.053 0.000 0.990 203 T CA -0.529 61.542 62.100 -0.048 0.000 0.960 203 T CB 1.294 70.129 68.868 -0.055 0.000 0.939 203 T HN 0.638 nan 8.240 nan 0.000 0.439 204 V N 3.254 123.124 119.914 -0.073 0.000 2.472 204 V HA 0.507 4.628 4.120 0.001 0.000 0.290 204 V C 0.172 176.203 176.094 -0.105 0.000 1.037 204 V CA -0.688 61.564 62.300 -0.080 0.000 0.908 204 V CB 1.542 33.312 31.823 -0.087 0.000 0.985 204 V HN 0.865 nan 8.190 nan 0.000 0.454 205 E N 3.451 123.596 120.200 -0.092 0.000 2.248 205 E HA 0.523 4.873 4.350 0.001 0.000 0.267 205 E C -1.214 175.329 176.600 -0.095 0.000 0.877 205 E CA -0.849 55.490 56.400 -0.102 0.000 0.759 205 E CB 1.418 31.073 29.700 -0.075 0.000 1.182 205 E HN 0.444 nan 8.360 nan 0.000 0.418 206 K N 2.302 122.633 120.400 -0.115 0.000 2.397 206 K HA 0.448 4.769 4.320 0.001 0.000 0.253 206 K C -1.162 175.408 176.600 -0.049 0.000 0.932 206 K CA -0.651 55.582 56.287 -0.090 0.000 0.795 206 K CB 2.144 34.571 32.500 -0.121 0.000 1.159 206 K HN 0.555 nan 8.250 nan 0.000 0.424 207 T N 0.650 115.200 114.554 -0.006 0.000 2.885 207 T HA 0.566 4.917 4.350 0.001 0.000 0.285 207 T C -0.663 174.095 174.700 0.097 0.000 1.019 207 T CA -0.664 61.469 62.100 0.054 0.000 1.010 207 T CB 2.119 71.011 68.868 0.039 0.000 1.022 207 T HN 0.216 nan 8.240 nan 0.000 0.466 208 V N 0.673 120.703 119.914 0.193 0.000 3.078 208 V HA 0.912 5.033 4.120 0.001 0.000 0.311 208 V C -1.448 174.842 176.094 0.326 0.000 1.138 208 V CA -0.658 61.800 62.300 0.264 0.000 1.007 208 V CB 2.127 34.142 31.823 0.321 0.000 1.045 208 V HN 1.207 nan 8.190 nan 0.000 0.432 209 A N 4.739 127.743 122.820 0.307 0.000 2.488 209 A HA 0.908 5.228 4.320 0.001 0.000 0.298 209 A C -3.073 174.574 177.584 0.104 0.000 1.044 209 A CA -1.370 50.754 52.037 0.145 0.000 0.693 209 A CB 1.726 20.763 19.000 0.061 0.000 1.272 209 A HN 0.637 nan 8.150 nan 0.000 0.402 210 P HA 0.207 nan 4.420 nan 0.000 0.265 210 P C 0.658 177.963 177.300 0.009 0.000 1.193 210 P CA 0.442 63.387 63.100 -0.257 0.000 0.765 210 P CB 0.440 31.747 31.700 -0.656 0.000 0.823 211 T N 0.000 114.639 114.554 0.142 0.000 3.816 211 T HA 0.000 4.350 4.350 0.001 0.000 0.228 211 T CA 0.000 62.167 62.100 0.112 0.000 1.349 211 T CB 0.000 68.955 68.868 0.145 0.000 0.612 211 T HN 0.000 nan 8.240 nan 0.000 0.658