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 2p6s_1_H DATA FIRST_RESID 5 DATA SEQUENCE TLDKTDIKIL QVLQENGRLT NVELSERVAL SPSPCLRRLK QLEDAGIVRQ DATA SEQUENCE YAALLSPESV NLGLQAFIRV SIRKAKDARE DFAASVRKWP EVLSCFALTG DATA SEQUENCE ETDYLLQAFF TDXNAFSHFV LDTLLSHHGV QDAQSSFVLK EIKHTTSLPL DATA SEQUENCE NHLL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.697 174.700 -0.006 0.000 1.109 5 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 5 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 6 L N -0.698 120.518 121.223 -0.011 0.000 2.370 6 L HA 0.975 5.314 4.340 -0.000 0.000 0.266 6 L C -0.600 176.258 176.870 -0.020 0.000 1.002 6 L CA -0.916 53.915 54.840 -0.014 0.000 0.818 6 L CB 0.988 43.038 42.059 -0.016 0.000 1.325 6 L HN 0.903 nan 8.230 nan 0.000 0.418 7 D N -0.033 120.357 120.400 -0.016 0.000 2.478 7 D HA 0.330 4.970 4.640 -0.000 0.000 0.263 7 D C 0.456 176.743 176.300 -0.021 0.000 1.153 7 D CA -0.738 53.252 54.000 -0.017 0.000 1.038 7 D CB 0.751 41.545 40.800 -0.011 0.000 1.120 7 D HN 0.577 nan 8.370 nan 0.000 0.564 8 K N -0.989 119.400 120.400 -0.019 0.000 2.160 8 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 8 K C 1.715 178.306 176.600 -0.015 0.000 1.047 8 K CA 1.670 57.946 56.287 -0.019 0.000 0.930 8 K CB -0.386 32.106 32.500 -0.015 0.000 0.720 8 K HN 0.452 nan 8.250 nan 0.000 0.450 9 T N 1.059 115.607 114.554 -0.010 0.000 2.942 9 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 9 T C 1.275 175.972 174.700 -0.005 0.000 1.062 9 T CA 0.969 63.066 62.100 -0.005 0.000 1.139 9 T CB -0.110 68.757 68.868 -0.002 0.000 0.883 9 T HN 0.142 nan 8.240 nan 0.000 0.468 10 D N 1.153 121.549 120.400 -0.008 0.000 2.178 10 D HA 0.036 4.676 4.640 -0.000 0.000 0.202 10 D C 1.950 178.243 176.300 -0.012 0.000 0.974 10 D CA 0.692 54.687 54.000 -0.007 0.000 0.841 10 D CB -0.134 40.661 40.800 -0.009 0.000 0.953 10 D HN 0.381 nan 8.370 nan 0.000 0.478 11 I N 0.385 120.942 120.570 -0.021 0.000 2.546 11 I HA -0.189 3.980 4.170 -0.000 0.000 0.255 11 I C 2.237 178.344 176.117 -0.017 0.000 1.163 11 I CA 0.646 61.928 61.300 -0.030 0.000 1.457 11 I CB 0.050 38.021 38.000 -0.048 0.000 1.092 11 I HN -0.142 nan 8.210 nan 0.000 0.434 12 K N 1.770 122.164 120.400 -0.009 0.000 2.103 12 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 12 K C 1.876 178.480 176.600 0.006 0.000 1.052 12 K CA 1.357 57.643 56.287 -0.002 0.000 0.945 12 K CB -0.235 32.264 32.500 -0.000 0.000 0.722 12 K HN 0.186 nan 8.250 nan 0.000 0.443 13 I N 0.413 120.988 120.570 0.008 0.000 2.127 13 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 13 I C 2.127 178.257 176.117 0.022 0.000 1.075 13 I CA 1.341 62.652 61.300 0.018 0.000 1.334 13 I CB -0.248 37.764 38.000 0.020 0.000 1.040 13 I HN 0.157 nan 8.210 nan 0.000 0.405 14 L N -0.149 121.080 121.223 0.010 0.000 2.017 14 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 14 L C 2.701 179.576 176.870 0.009 0.000 1.073 14 L CA 1.467 56.310 54.840 0.005 0.000 0.745 14 L CB -0.626 41.429 42.059 -0.007 0.000 0.894 14 L HN 0.329 nan 8.230 nan 0.000 0.432 15 Q N -0.620 119.184 119.800 0.007 0.000 2.077 15 Q HA -0.232 4.107 4.340 -0.000 0.000 0.206 15 Q C 2.284 178.295 176.000 0.019 0.000 0.989 15 Q CA 1.964 57.774 55.803 0.012 0.000 0.853 15 Q CB -0.279 28.464 28.738 0.007 0.000 0.907 15 Q HN 0.360 nan 8.270 nan 0.000 0.418 16 V N 0.946 120.873 119.914 0.021 0.000 2.261 16 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 16 V C 2.202 178.321 176.094 0.041 0.000 1.047 16 V CA 1.649 63.965 62.300 0.028 0.000 1.015 16 V CB -0.521 31.318 31.823 0.026 0.000 0.642 16 V HN 0.342 nan 8.190 nan 0.000 0.446 17 L N -0.605 120.650 121.223 0.053 0.000 2.141 17 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 17 L C 2.654 179.566 176.870 0.071 0.000 1.094 17 L CA 1.312 56.206 54.840 0.089 0.000 0.763 17 L CB -0.614 41.521 42.059 0.127 0.000 0.908 17 L HN 0.383 nan 8.230 nan 0.000 0.437 18 Q N -0.312 119.508 119.800 0.034 0.000 2.135 18 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 18 Q C 2.032 178.052 176.000 0.034 0.000 0.981 18 Q CA 1.294 57.110 55.803 0.022 0.000 0.856 18 Q CB 0.073 28.821 28.738 0.017 0.000 0.902 18 Q HN 0.498 nan 8.270 nan 0.000 0.425 19 E N 0.173 120.395 120.200 0.036 0.000 2.042 19 E HA -0.005 4.345 4.350 -0.000 0.000 0.189 19 E C 0.609 177.231 176.600 0.037 0.000 0.974 19 E CA 0.537 56.957 56.400 0.033 0.000 0.806 19 E CB -0.038 29.678 29.700 0.027 0.000 0.769 19 E HN 0.075 nan 8.360 nan 0.000 0.451 20 N N 0.456 119.182 118.700 0.044 0.000 2.626 20 N HA 0.167 4.907 4.740 -0.000 0.000 0.242 20 N C 0.570 176.125 175.510 0.076 0.000 1.005 20 N CA -0.031 53.047 53.050 0.046 0.000 0.905 20 N CB 1.244 39.749 38.487 0.030 0.000 1.128 20 N HN 0.049 nan 8.380 nan 0.000 0.512 21 G N 1.648 110.512 108.800 0.106 0.000 2.443 21 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 21 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 21 G C 1.337 176.299 174.900 0.104 0.000 1.131 21 G CA 0.328 45.555 45.100 0.211 0.000 0.775 21 G HN 0.476 nan 8.290 nan 0.000 0.547 22 R N -0.541 119.976 120.500 0.029 0.000 2.317 22 R HA 0.251 4.590 4.340 -0.000 0.000 0.208 22 R C 0.544 176.821 176.300 -0.038 0.000 0.914 22 R CA -0.469 55.607 56.100 -0.040 0.000 1.060 22 R CB -0.135 30.148 30.300 -0.028 0.000 1.015 22 R HN 0.174 nan 8.270 nan 0.000 0.498 23 L N 2.926 124.146 121.223 -0.006 0.000 2.615 23 L HA -0.056 4.284 4.340 -0.000 0.000 0.284 23 L C 0.305 177.164 176.870 -0.018 0.000 1.237 23 L CA 1.343 56.181 54.840 -0.003 0.000 0.905 23 L CB 0.497 42.567 42.059 0.018 0.000 1.149 23 L HN 0.261 nan 8.230 nan 0.000 0.499 24 T N 1.458 116.002 114.554 -0.017 0.000 2.899 24 T HA 0.036 4.386 4.350 -0.000 0.000 0.295 24 T C 1.180 175.871 174.700 -0.014 0.000 1.033 24 T CA -0.174 61.912 62.100 -0.023 0.000 1.084 24 T CB 0.736 69.593 68.868 -0.019 0.000 0.979 24 T HN 0.662 nan 8.240 nan 0.000 0.532 25 N N 1.296 119.986 118.700 -0.017 0.000 2.149 25 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 25 N C 1.577 177.085 175.510 -0.004 0.000 1.019 25 N CA 1.519 54.563 53.050 -0.008 0.000 0.857 25 N CB -0.635 37.846 38.487 -0.011 0.000 0.997 25 N HN 0.527 nan 8.380 nan 0.000 0.426 26 V N 0.667 120.577 119.914 -0.006 0.000 2.261 26 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 26 V C 2.115 178.208 176.094 -0.002 0.000 1.047 26 V CA 1.922 64.220 62.300 -0.004 0.000 1.015 26 V CB -0.595 31.224 31.823 -0.005 0.000 0.642 26 V HN 0.397 nan 8.190 nan 0.000 0.446 27 E N -0.328 119.870 120.200 -0.002 0.000 2.077 27 E HA -0.246 4.103 4.350 -0.000 0.000 0.193 27 E C 2.124 178.727 176.600 0.004 0.000 0.989 27 E CA 1.378 57.779 56.400 0.001 0.000 0.800 27 E CB -0.247 29.453 29.700 0.000 0.000 0.746 27 E HN 0.381 nan 8.360 nan 0.000 0.452 28 L N 1.303 122.529 121.223 0.006 0.000 1.994 28 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 28 L C 2.449 179.324 176.870 0.010 0.000 1.071 28 L CA 2.345 57.191 54.840 0.011 0.000 0.745 28 L CB -0.870 41.198 42.059 0.016 0.000 0.892 28 L HN 0.111 nan 8.230 nan 0.000 0.431 29 S N -1.379 114.325 115.700 0.007 0.000 2.387 29 S HA -0.301 4.169 4.470 -0.000 0.000 0.230 29 S C 1.967 176.570 174.600 0.005 0.000 1.035 29 S CA 1.505 59.709 58.200 0.005 0.000 1.014 29 S CB -0.810 62.392 63.200 0.003 0.000 0.836 29 S HN 0.660 nan 8.310 nan 0.000 0.466 30 E N 1.229 121.431 120.200 0.004 0.000 2.047 30 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 30 E C 2.483 179.085 176.600 0.004 0.000 0.987 30 E CA 0.856 57.258 56.400 0.003 0.000 0.799 30 E CB -0.049 29.652 29.700 0.002 0.000 0.752 30 E HN 0.564 nan 8.360 nan 0.000 0.449 31 R N 0.034 120.538 120.500 0.006 0.000 2.092 31 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 31 R C 2.446 178.750 176.300 0.006 0.000 1.119 31 R CA 1.353 57.456 56.100 0.006 0.000 0.970 31 R CB -0.235 30.070 30.300 0.008 0.000 0.864 31 R HN 0.249 nan 8.270 nan 0.000 0.440 32 V N -1.870 118.048 119.914 0.007 0.000 3.573 32 V HA 0.336 4.456 4.120 -0.000 0.000 0.270 32 V C 0.751 176.847 176.094 0.004 0.000 1.221 32 V CA 0.344 62.648 62.300 0.006 0.000 1.163 32 V CB -0.543 31.284 31.823 0.008 0.000 0.847 32 V HN 0.271 nan 8.190 nan 0.000 0.468 33 A N -0.114 122.708 122.820 0.004 0.000 2.475 33 A HA -0.108 4.212 4.320 -0.000 0.000 0.295 33 A C -0.224 177.361 177.584 0.002 0.000 1.457 33 A CA 1.444 53.483 52.037 0.002 0.000 0.734 33 A CB -2.167 16.834 19.000 0.002 0.000 1.118 33 A HN 0.798 nan 8.150 nan 0.000 0.400 34 L N -0.646 120.578 121.223 0.003 0.000 2.491 34 L HA 0.614 4.954 4.340 -0.000 0.000 0.254 34 L C 0.574 177.445 176.870 0.002 0.000 1.048 34 L CA -0.924 53.918 54.840 0.003 0.000 0.855 34 L CB 2.162 44.223 42.059 0.004 0.000 1.466 34 L HN 0.334 nan 8.230 nan 0.000 0.409 35 S N 0.527 116.228 115.700 0.002 0.000 2.617 35 S HA 0.233 4.703 4.470 -0.000 0.000 0.269 35 S C -1.872 172.729 174.600 0.002 0.000 1.292 35 S CA -0.967 57.234 58.200 0.001 0.000 1.010 35 S CB 1.278 64.478 63.200 0.001 0.000 0.944 35 S HN 0.430 nan 8.310 nan 0.000 0.536 36 P HA -0.077 nan 4.420 nan 0.000 0.215 36 P C 1.369 178.669 177.300 0.001 0.000 1.157 36 P CA 1.170 64.270 63.100 0.000 0.000 0.874 36 P CB 0.053 31.753 31.700 -0.001 0.000 0.790 37 S N -0.453 115.248 115.700 0.001 0.000 2.355 37 S HA -0.045 4.425 4.470 -0.000 0.000 0.222 37 S C -0.389 174.212 174.600 0.003 0.000 1.031 37 S CA 2.004 60.205 58.200 0.001 0.000 0.993 37 S CB -1.956 61.245 63.200 0.000 0.000 0.859 37 S HN 0.324 nan 8.310 nan 0.000 0.453 38 P HA -0.010 nan 4.420 nan 0.000 0.216 38 P C 1.975 179.279 177.300 0.006 0.000 1.153 38 P CA 1.125 64.227 63.100 0.004 0.000 0.844 38 P CB -0.528 31.174 31.700 0.003 0.000 0.787 39 C N -0.755 118.549 119.300 0.006 0.000 2.422 39 C HA 0.008 4.467 4.460 -0.000 0.000 0.279 39 C C 2.533 177.531 174.990 0.012 0.000 1.305 39 C CA 0.118 59.141 59.018 0.009 0.000 1.757 39 C CB -2.300 25.445 27.740 0.008 0.000 1.962 39 C HN 0.066 nan 8.230 nan 0.000 0.499 40 L N 1.073 122.302 121.223 0.010 0.000 2.465 40 L HA 0.116 4.455 4.340 -0.000 0.000 0.224 40 L C 2.819 179.697 176.870 0.013 0.000 1.145 40 L CA 1.368 56.215 54.840 0.011 0.000 0.834 40 L CB -1.136 40.926 42.059 0.005 0.000 0.944 40 L HN 0.433 nan 8.230 nan 0.000 0.451 41 R N -0.889 119.618 120.500 0.011 0.000 2.075 41 R HA -0.085 4.255 4.340 -0.000 0.000 0.226 41 R C 2.350 178.659 176.300 0.015 0.000 1.114 41 R CA 1.020 57.127 56.100 0.012 0.000 0.972 41 R CB -0.024 30.281 30.300 0.008 0.000 0.869 41 R HN 0.269 nan 8.270 nan 0.000 0.437 42 R N 0.317 120.826 120.500 0.014 0.000 2.083 42 R HA -0.164 4.175 4.340 -0.000 0.000 0.237 42 R C 2.291 178.606 176.300 0.024 0.000 1.137 42 R CA 1.522 57.632 56.100 0.016 0.000 0.951 42 R CB -0.560 29.748 30.300 0.013 0.000 0.851 42 R HN 0.157 nan 8.270 nan 0.000 0.434 43 L N 1.561 122.804 121.223 0.032 0.000 2.083 43 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 43 L C 1.609 178.513 176.870 0.056 0.000 1.083 43 L CA 1.844 56.715 54.840 0.052 0.000 0.752 43 L CB -0.259 41.837 42.059 0.063 0.000 0.899 43 L HN 0.018 nan 8.230 nan 0.000 0.433 44 K N -1.205 119.219 120.400 0.041 0.000 2.062 44 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 44 K C 2.072 178.690 176.600 0.031 0.000 1.051 44 K CA 1.345 57.655 56.287 0.038 0.000 0.941 44 K CB -0.133 32.383 32.500 0.026 0.000 0.719 44 K HN 0.438 nan 8.250 nan 0.000 0.440 45 Q N 0.778 120.592 119.800 0.023 0.000 2.045 45 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 45 Q C 2.173 178.184 176.000 0.019 0.000 0.991 45 Q CA 1.612 57.425 55.803 0.018 0.000 0.851 45 Q CB -0.247 28.499 28.738 0.013 0.000 0.911 45 Q HN 0.269 nan 8.270 nan 0.000 0.418 46 L N 0.481 121.717 121.223 0.021 0.000 2.012 46 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 46 L C 2.284 179.164 176.870 0.016 0.000 1.073 46 L CA 1.352 56.202 54.840 0.016 0.000 0.748 46 L CB -0.411 41.658 42.059 0.017 0.000 0.891 46 L HN 0.275 nan 8.230 nan 0.000 0.431 47 E N -0.120 120.101 120.200 0.036 0.000 2.077 47 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 47 E C 1.534 178.152 176.600 0.030 0.000 0.989 47 E CA 1.271 57.696 56.400 0.043 0.000 0.800 47 E CB -0.045 29.710 29.700 0.092 0.000 0.746 47 E HN 0.493 nan 8.360 nan 0.000 0.452 48 D N -0.111 120.306 120.400 0.027 0.000 2.347 48 D HA -0.014 4.626 4.640 -0.000 0.000 0.215 48 D C 1.305 177.613 176.300 0.014 0.000 0.976 48 D CA 0.505 54.517 54.000 0.020 0.000 0.884 48 D CB 0.204 41.016 40.800 0.019 0.000 0.915 48 D HN 0.113 nan 8.370 nan 0.000 0.526 49 A N -0.248 122.579 122.820 0.012 0.000 2.275 49 A HA 0.452 4.772 4.320 -0.000 0.000 0.212 49 A C 1.881 179.468 177.584 0.005 0.000 1.201 49 A CA 0.965 53.007 52.037 0.008 0.000 0.843 49 A CB 0.010 19.015 19.000 0.007 0.000 0.873 49 A HN 0.215 nan 8.150 nan 0.000 0.492 50 G N -0.237 108.564 108.800 0.003 0.000 2.253 50 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.251 50 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.251 50 G C 1.048 175.942 174.900 -0.010 0.000 0.998 50 G CA 0.524 45.623 45.100 -0.002 0.000 0.621 50 G HN 0.416 nan 8.290 nan 0.000 0.524 51 I N 0.721 121.285 120.570 -0.009 0.000 2.113 51 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 51 I C 1.416 177.511 176.117 -0.037 0.000 1.064 51 I CA 1.599 62.890 61.300 -0.014 0.000 1.320 51 I CB -0.312 37.681 38.000 -0.010 0.000 1.028 51 I HN 0.125 nan 8.210 nan 0.000 0.406 52 V N 2.697 122.576 119.914 -0.058 0.000 2.408 52 V HA 0.082 4.202 4.120 -0.000 0.000 0.267 52 V C 1.238 177.267 176.094 -0.109 0.000 1.047 52 V CA -0.170 62.054 62.300 -0.127 0.000 0.937 52 V CB 0.891 32.597 31.823 -0.195 0.000 0.999 52 V HN 0.396 nan 8.190 nan 0.000 0.472 53 R N 3.599 124.036 120.500 -0.106 0.000 2.156 53 R HA 0.251 4.591 4.340 -0.000 0.000 0.207 53 R C 0.704 176.964 176.300 -0.067 0.000 1.040 53 R CA 0.086 56.149 56.100 -0.062 0.000 1.013 53 R CB 0.598 30.876 30.300 -0.036 0.000 0.931 53 R HN 0.641 nan 8.270 nan 0.000 0.465 54 Q N -0.481 119.244 119.800 -0.125 0.000 2.426 54 Q HA 0.277 4.617 4.340 -0.000 0.000 0.278 54 Q C -1.980 173.908 176.000 -0.186 0.000 1.007 54 Q CA -0.864 54.890 55.803 -0.081 0.000 0.850 54 Q CB 1.966 30.688 28.738 -0.027 0.000 1.427 54 Q HN 0.166 nan 8.270 nan 0.000 0.391 55 Y N 0.485 120.787 120.300 0.004 0.000 2.331 55 Y HA 0.739 5.289 4.550 -0.000 0.000 0.338 55 Y C -0.070 175.829 175.900 -0.002 0.000 0.976 55 Y CA -0.213 57.888 58.100 0.002 0.000 1.137 55 Y CB 2.168 40.627 38.460 -0.000 0.000 1.172 55 Y HN 0.632 nan 8.280 nan 0.000 0.478 56 A N 2.161 125.059 122.820 0.130 0.000 2.401 56 A HA 0.889 5.209 4.320 -0.000 0.000 0.310 56 A C -1.089 176.527 177.584 0.054 0.000 1.075 56 A CA -0.790 51.287 52.037 0.067 0.000 0.746 56 A CB 0.899 19.918 19.000 0.030 0.000 1.277 56 A HN 0.782 nan 8.150 nan 0.000 0.425 57 A N 1.543 124.378 122.820 0.025 0.000 2.269 57 A HA 0.596 4.916 4.320 -0.000 0.000 0.302 57 A C -0.746 176.827 177.584 -0.018 0.000 1.266 57 A CA -0.282 51.758 52.037 0.005 0.000 0.894 57 A CB -0.266 18.731 19.000 -0.005 0.000 1.147 57 A HN 0.677 nan 8.150 nan 0.000 0.537 58 L N 3.472 124.679 121.223 -0.026 0.000 2.265 58 L HA 0.402 4.742 4.340 -0.000 0.000 0.288 58 L C 0.130 176.957 176.870 -0.071 0.000 1.058 58 L CA 0.480 55.286 54.840 -0.056 0.000 0.809 58 L CB 0.727 42.748 42.059 -0.063 0.000 1.179 58 L HN 0.592 nan 8.230 nan 0.000 0.429 59 L N 1.276 122.441 121.223 -0.096 0.000 2.358 59 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 59 L C 0.502 177.305 176.870 -0.112 0.000 1.032 59 L CA -0.640 54.142 54.840 -0.097 0.000 0.805 59 L CB 1.728 43.723 42.059 -0.106 0.000 1.253 59 L HN 0.557 nan 8.230 nan 0.000 0.452 60 S N 1.080 116.731 115.700 -0.082 0.000 2.410 60 S HA 0.301 4.771 4.470 -0.000 0.000 0.304 60 S C -1.764 172.801 174.600 -0.059 0.000 1.095 60 S CA -1.536 56.628 58.200 -0.061 0.000 1.089 60 S CB 1.084 64.266 63.200 -0.031 0.000 0.968 60 S HN 0.314 nan 8.310 nan 0.000 0.480 61 P HA -0.228 nan 4.420 nan 0.000 0.215 61 P C 1.332 178.647 177.300 0.024 0.000 1.163 61 P CA 1.702 64.776 63.100 -0.044 0.000 0.894 61 P CB -0.003 31.743 31.700 0.077 0.000 0.791 62 E N 0.255 120.486 120.200 0.052 0.000 2.086 62 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 62 E C 1.961 178.576 176.600 0.025 0.000 1.012 62 E CA 2.074 58.504 56.400 0.049 0.000 0.812 62 E CB -1.371 28.357 29.700 0.047 0.000 0.743 62 E HN 0.305 nan 8.360 nan 0.000 0.453 63 S N 1.309 117.014 115.700 0.007 0.000 2.368 63 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 63 S C 2.165 176.761 174.600 -0.006 0.000 1.030 63 S CA 1.233 59.432 58.200 -0.002 0.000 0.999 63 S CB -0.742 62.451 63.200 -0.012 0.000 0.844 63 S HN 0.441 nan 8.310 nan 0.000 0.459 64 V N -1.298 118.606 119.914 -0.016 0.000 3.499 64 V HA 0.395 4.515 4.120 -0.000 0.000 0.308 64 V C 0.654 176.746 176.094 -0.003 0.000 1.319 64 V CA 0.256 62.544 62.300 -0.021 0.000 1.194 64 V CB -1.365 30.428 31.823 -0.048 0.000 1.072 64 V HN 0.493 nan 8.190 nan 0.000 0.426 65 N N -0.010 118.700 118.700 0.016 0.000 2.965 65 N HA -0.171 4.569 4.740 -0.000 0.000 0.232 65 N C 0.094 175.643 175.510 0.065 0.000 0.913 65 N CA 1.242 54.314 53.050 0.036 0.000 0.981 65 N CB -1.310 37.194 38.487 0.029 0.000 1.077 65 N HN 0.631 nan 8.380 nan 0.000 0.589 66 L N 0.913 122.180 121.223 0.072 0.000 2.384 66 L HA 0.250 4.590 4.340 -0.000 0.000 0.258 66 L C 1.808 178.803 176.870 0.208 0.000 1.266 66 L CA 0.225 55.153 54.840 0.148 0.000 1.162 66 L CB 0.092 42.233 42.059 0.136 0.000 1.375 66 L HN 0.111 nan 8.230 nan 0.000 0.420 67 G N 2.328 111.227 108.800 0.166 0.000 2.920 67 G HA2 0.041 4.001 3.960 -0.000 0.000 0.208 67 G HA3 0.041 4.001 3.960 -0.000 0.000 0.208 67 G C 0.462 175.460 174.900 0.163 0.000 1.159 67 G CA 0.028 45.216 45.100 0.147 0.000 0.784 67 G HN 0.310 nan 8.290 nan 0.000 0.535 68 L N 1.071 122.426 121.223 0.219 0.000 2.342 68 L HA 0.480 4.820 4.340 -0.000 0.000 0.276 68 L C -1.114 175.903 176.870 0.245 0.000 0.997 68 L CA -0.415 54.557 54.840 0.220 0.000 0.838 68 L CB 1.472 43.662 42.059 0.219 0.000 1.224 68 L HN 0.156 nan 8.230 nan 0.000 0.416 69 Q N 4.034 123.900 119.800 0.111 0.000 2.322 69 Q HA 0.765 5.105 4.340 -0.000 0.000 0.265 69 Q C -1.490 174.523 176.000 0.022 0.000 0.985 69 Q CA -0.524 55.135 55.803 -0.239 0.000 0.849 69 Q CB 2.073 30.539 28.738 -0.453 0.000 1.274 69 Q HN 0.802 nan 8.270 nan 0.000 0.449 70 A N 3.966 126.783 122.820 -0.004 0.000 2.380 70 A HA 0.753 5.072 4.320 -0.000 0.000 0.315 70 A C -1.643 175.909 177.584 -0.054 0.000 1.101 70 A CA -0.595 51.454 52.037 0.021 0.000 0.771 70 A CB 0.959 20.013 19.000 0.090 0.000 1.287 70 A HN 0.763 nan 8.150 nan 0.000 0.436 71 F N 1.625 121.482 119.950 -0.156 0.000 2.427 71 F HA 0.504 5.031 4.527 -0.000 0.000 0.348 71 F C -0.036 175.734 175.800 -0.051 0.000 1.125 71 F CA -0.211 57.754 58.000 -0.058 0.000 0.989 71 F CB 1.577 40.543 39.000 -0.056 0.000 1.165 71 F HN 0.335 nan 8.300 nan 0.000 0.442 72 I N 4.881 125.540 120.570 0.148 0.000 2.354 72 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 72 I C -0.297 175.935 176.117 0.192 0.000 0.989 72 I CA -0.975 60.428 61.300 0.172 0.000 1.188 72 I CB 1.419 39.576 38.000 0.263 0.000 1.342 72 I HN 0.401 nan 8.210 nan 0.000 0.457 73 R N 5.905 126.494 120.500 0.148 0.000 2.204 73 R HA 0.515 4.855 4.340 -0.000 0.000 0.341 73 R C -0.777 175.593 176.300 0.117 0.000 1.035 73 R CA -0.469 55.714 56.100 0.138 0.000 0.887 73 R CB 1.300 31.655 30.300 0.091 0.000 1.114 73 R HN 0.345 nan 8.270 nan 0.000 0.473 74 V N 1.669 121.668 119.914 0.141 0.000 2.769 74 V HA 0.481 4.601 4.120 -0.000 0.000 0.312 74 V C 0.125 176.232 176.094 0.022 0.000 1.058 74 V CA -0.726 61.600 62.300 0.042 0.000 0.952 74 V CB 2.164 33.986 31.823 -0.003 0.000 1.019 74 V HN 0.867 nan 8.190 nan 0.000 0.445 75 S N 3.352 119.001 115.700 -0.086 0.000 2.571 75 S HA 0.709 5.179 4.470 -0.000 0.000 0.284 75 S C -1.067 173.431 174.600 -0.170 0.000 1.128 75 S CA -0.738 57.433 58.200 -0.048 0.000 0.970 75 S CB 1.558 64.751 63.200 -0.011 0.000 1.039 75 S HN 0.372 nan 8.310 nan 0.000 0.485 76 I N 2.429 122.917 120.570 -0.137 0.000 2.677 76 I HA 0.385 4.555 4.170 -0.000 0.000 0.305 76 I C 1.275 177.350 176.117 -0.070 0.000 0.988 76 I CA -0.684 60.501 61.300 -0.192 0.000 1.260 76 I CB 0.908 38.811 38.000 -0.161 0.000 1.410 76 I HN 0.752 nan 8.210 nan 0.000 0.523 77 R N 2.742 123.206 120.500 -0.060 0.000 2.827 77 R HA 0.019 4.359 4.340 -0.000 0.000 0.269 77 R C 0.059 176.366 176.300 0.011 0.000 1.048 77 R CA -0.270 55.823 56.100 -0.012 0.000 1.173 77 R CB 0.213 30.519 30.300 0.009 0.000 1.070 77 R HN 0.376 nan 8.270 nan 0.000 0.498 78 K N 1.124 121.535 120.400 0.018 0.000 3.000 78 K HA 0.181 4.500 4.320 -0.000 0.000 0.265 78 K C -0.395 176.225 176.600 0.033 0.000 1.260 78 K CA -0.184 56.118 56.287 0.025 0.000 1.209 78 K CB 0.396 32.907 32.500 0.020 0.000 1.484 78 K HN 0.448 nan 8.250 nan 0.000 0.283 79 A N 0.674 123.519 122.820 0.043 0.000 2.430 79 A HA 0.376 4.696 4.320 -0.000 0.000 0.300 79 A C 0.242 177.862 177.584 0.059 0.000 1.124 79 A CA -0.866 51.203 52.037 0.054 0.000 0.766 79 A CB 1.201 20.245 19.000 0.073 0.000 1.328 79 A HN 0.319 nan 8.150 nan 0.000 0.424 80 K N 0.024 120.459 120.400 0.058 0.000 2.021 80 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 80 K C -0.017 176.626 176.600 0.072 0.000 1.047 80 K CA 1.379 57.700 56.287 0.056 0.000 0.943 80 K CB 0.115 32.641 32.500 0.043 0.000 0.725 80 K HN 0.670 nan 8.250 nan 0.000 0.439 81 D N 0.374 120.828 120.400 0.089 0.000 2.336 81 D HA 0.082 4.722 4.640 -0.000 0.000 0.228 81 D C 1.004 177.415 176.300 0.185 0.000 1.120 81 D CA 0.158 54.231 54.000 0.121 0.000 0.839 81 D CB 0.774 41.639 40.800 0.108 0.000 0.932 81 D HN 0.193 nan 8.370 nan 0.000 0.509 82 A N 0.710 123.611 122.820 0.135 0.000 1.956 82 A HA -0.020 4.300 4.320 -0.000 0.000 0.212 82 A C 2.184 179.813 177.584 0.074 0.000 1.188 82 A CA 0.246 52.335 52.037 0.085 0.000 0.675 82 A CB 0.086 19.112 19.000 0.043 0.000 0.845 82 A HN 0.031 nan 8.150 nan 0.000 0.455 83 R N 0.169 120.723 120.500 0.089 0.000 2.070 83 R HA -0.144 4.195 4.340 -0.000 0.000 0.232 83 R C 2.027 178.388 176.300 0.101 0.000 1.138 83 R CA 1.854 58.023 56.100 0.116 0.000 0.936 83 R CB -0.392 29.986 30.300 0.129 0.000 0.839 83 R HN 0.628 nan 8.270 nan 0.000 0.429 84 E N 0.439 120.689 120.200 0.084 0.000 2.107 84 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 84 E C 1.592 178.216 176.600 0.040 0.000 0.982 84 E CA 1.184 57.615 56.400 0.052 0.000 0.809 84 E CB -0.017 29.712 29.700 0.048 0.000 0.756 84 E HN 0.262 nan 8.360 nan 0.000 0.459 85 D N 0.295 120.756 120.400 0.101 0.000 2.097 85 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 85 D C 1.519 177.917 176.300 0.163 0.000 0.989 85 D CA 0.769 54.864 54.000 0.159 0.000 0.827 85 D CB -0.289 40.666 40.800 0.259 0.000 0.966 85 D HN 0.057 nan 8.370 nan 0.000 0.456 86 F N 1.454 121.344 119.950 -0.100 0.000 2.095 86 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 86 F C 2.140 177.657 175.800 -0.472 0.000 1.104 86 F CA 1.485 59.177 58.000 -0.513 0.000 1.232 86 F CB -0.558 38.079 39.000 -0.605 0.000 0.987 86 F HN -0.050 nan 8.300 nan 0.000 0.475 87 A N 0.567 123.183 122.820 -0.341 0.000 1.851 87 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 87 A C 2.468 179.822 177.584 -0.384 0.000 1.195 87 A CA 2.257 54.077 52.037 -0.361 0.000 0.622 87 A CB -1.703 17.223 19.000 -0.123 0.000 0.831 87 A HN 0.520 nan 8.150 nan 0.000 0.444 88 A N -0.661 122.013 122.820 -0.244 0.000 1.978 88 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 88 A C 2.421 179.802 177.584 -0.339 0.000 1.170 88 A CA 2.291 54.201 52.037 -0.213 0.000 0.636 88 A CB -0.773 18.167 19.000 -0.099 0.000 0.810 88 A HN 0.496 nan 8.150 nan 0.000 0.448 89 S N -0.452 114.959 115.700 -0.483 0.000 2.377 89 S HA -0.098 4.372 4.470 -0.000 0.000 0.223 89 S C 1.999 175.633 174.600 -1.610 0.000 1.030 89 S CA 1.326 59.038 58.200 -0.812 0.000 0.970 89 S CB -0.707 62.147 63.200 -0.577 0.000 0.830 89 S HN 0.820 nan 8.310 nan 0.000 0.473 90 V N 1.161 120.157 119.914 -1.530 0.000 2.490 90 V HA -0.075 4.045 4.120 -0.000 0.000 0.250 90 V C 2.031 177.763 176.094 -0.605 0.000 1.061 90 V CA 1.408 62.999 62.300 -1.181 0.000 1.064 90 V CB -0.855 30.399 31.823 -0.948 0.000 0.670 90 V HN 0.287 nan 8.190 nan 0.000 0.461 91 R N 0.314 120.513 120.500 -0.502 0.000 2.148 91 R HA 0.005 4.345 4.340 -0.000 0.000 0.227 91 R C 2.005 178.181 176.300 -0.208 0.000 1.103 91 R CA 1.024 56.954 56.100 -0.283 0.000 0.983 91 R CB -0.176 29.991 30.300 -0.223 0.000 0.874 91 R HN 0.438 nan 8.270 nan 0.000 0.451 92 K N -0.672 119.565 120.400 -0.273 0.000 2.393 92 K HA 0.017 4.337 4.320 -0.000 0.000 0.193 92 K C -0.238 176.421 176.600 0.099 0.000 1.026 92 K CA 0.199 56.427 56.287 -0.098 0.000 1.064 92 K CB 0.400 32.853 32.500 -0.078 0.000 0.833 92 K HN 0.084 nan 8.250 nan 0.000 0.521 93 W N 3.725 125.006 121.300 -0.031 0.000 2.357 93 W HA 0.214 4.874 4.660 -0.000 0.000 0.317 93 W C -1.595 174.881 176.519 -0.071 0.000 1.101 93 W CA -2.791 54.549 57.345 -0.008 0.000 1.380 93 W CB 0.400 29.900 29.460 0.066 0.000 1.266 93 W HN -0.068 nan 8.180 nan 0.000 0.419 94 P HA -0.178 nan 4.420 nan 0.000 0.222 94 P C 1.275 178.538 177.300 -0.062 0.000 1.153 94 P CA 1.704 64.812 63.100 0.014 0.000 0.798 94 P CB 0.280 31.983 31.700 0.005 0.000 0.796 95 E N 0.438 120.555 120.200 -0.137 0.000 2.118 95 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 95 E C 0.540 176.952 176.600 -0.313 0.000 0.992 95 E CA 0.832 57.011 56.400 -0.368 0.000 0.804 95 E CB -1.140 28.135 29.700 -0.710 0.000 0.741 95 E HN 0.082 nan 8.360 nan 0.000 0.458 96 V N 2.591 122.419 119.914 -0.143 0.000 2.372 96 V HA -0.015 4.105 4.120 -0.000 0.000 0.261 96 V C 1.109 177.183 176.094 -0.033 0.000 1.055 96 V CA -0.115 62.156 62.300 -0.049 0.000 0.930 96 V CB 0.865 32.766 31.823 0.130 0.000 1.031 96 V HN 0.089 nan 8.190 nan 0.000 0.479 97 L N 4.006 125.219 121.223 -0.017 0.000 2.127 97 L HA 0.138 4.478 4.340 -0.000 0.000 0.203 97 L C 1.145 177.989 176.870 -0.044 0.000 1.080 97 L CA 1.182 56.023 54.840 0.002 0.000 0.768 97 L CB -0.098 42.020 42.059 0.099 0.000 0.924 97 L HN 0.774 nan 8.230 nan 0.000 0.444 98 S N -2.663 112.992 115.700 -0.075 0.000 2.570 98 S HA 0.642 5.112 4.470 -0.000 0.000 0.286 98 S C -1.044 173.377 174.600 -0.297 0.000 1.099 98 S CA -1.092 56.986 58.200 -0.203 0.000 0.913 98 S CB 2.202 65.385 63.200 -0.029 0.000 1.085 98 S HN 0.065 nan 8.310 nan 0.000 0.480 99 C N 2.014 120.943 119.300 -0.620 0.000 2.891 99 C HA 0.857 5.317 4.460 -0.000 0.000 0.342 99 C C -2.176 172.416 174.990 -0.664 0.000 1.126 99 C CA -0.613 58.167 59.018 -0.398 0.000 1.322 99 C CB -0.010 27.619 27.740 -0.184 0.000 1.763 99 C HN 0.834 nan 8.230 nan 0.000 0.491 100 F N 3.210 123.254 119.950 0.157 0.000 2.601 100 F HA 0.668 5.195 4.527 -0.000 0.000 0.309 100 F C 0.336 176.158 175.800 0.037 0.000 1.089 100 F CA -0.458 57.598 58.000 0.092 0.000 0.940 100 F CB 1.730 40.768 39.000 0.064 0.000 1.273 100 F HN 0.793 nan 8.300 nan 0.000 0.450 101 A N 4.102 126.966 122.820 0.073 0.000 2.316 101 A HA 0.678 4.998 4.320 -0.000 0.000 0.311 101 A C -0.605 176.929 177.584 -0.083 0.000 1.339 101 A CA -0.339 51.548 52.037 -0.251 0.000 0.960 101 A CB -0.194 18.588 19.000 -0.364 0.000 1.152 101 A HN 0.763 nan 8.150 nan 0.000 0.547 102 L N 1.895 123.081 121.223 -0.061 0.000 2.416 102 L HA 0.433 4.773 4.340 -0.000 0.000 0.262 102 L C 1.441 178.281 176.870 -0.051 0.000 1.093 102 L CA -0.614 54.211 54.840 -0.025 0.000 0.801 102 L CB 1.605 43.671 42.059 0.011 0.000 1.191 102 L HN 0.857 nan 8.230 nan 0.000 0.459 103 T N -1.332 113.199 114.554 -0.038 0.000 2.770 103 T HA 0.607 4.957 4.350 -0.000 0.000 0.281 103 T C 0.499 175.183 174.700 -0.026 0.000 0.981 103 T CA 0.116 62.196 62.100 -0.035 0.000 0.955 103 T CB 1.431 70.281 68.868 -0.031 0.000 1.060 103 T HN 1.035 nan 8.240 nan 0.000 0.531 104 G N 0.210 108.997 108.800 -0.021 0.000 2.584 104 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.229 104 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.229 104 G C 0.484 175.379 174.900 -0.009 0.000 1.320 104 G CA 0.382 45.473 45.100 -0.015 0.000 0.891 104 G HN 0.829 nan 8.290 nan 0.000 0.573 105 E N -0.062 120.136 120.200 -0.004 0.000 2.049 105 E HA -0.064 4.286 4.350 -0.000 0.000 0.198 105 E C 1.274 177.879 176.600 0.009 0.000 1.007 105 E CA 1.732 58.133 56.400 0.002 0.000 0.809 105 E CB -0.208 29.494 29.700 0.004 0.000 0.749 105 E HN 0.540 nan 8.360 nan 0.000 0.450 106 T N 0.912 115.476 114.554 0.017 0.000 2.907 106 T HA 0.097 4.447 4.350 -0.000 0.000 0.284 106 T C 0.200 174.913 174.700 0.022 0.000 1.004 106 T CA -0.714 61.406 62.100 0.035 0.000 1.063 106 T CB 1.312 70.217 68.868 0.062 0.000 0.992 106 T HN -0.028 nan 8.240 nan 0.000 0.483 107 D N 0.194 120.616 120.400 0.037 0.000 2.240 107 D HA 0.074 4.714 4.640 -0.000 0.000 0.206 107 D C -0.155 176.043 176.300 -0.170 0.000 0.963 107 D CA 1.186 55.163 54.000 -0.038 0.000 0.863 107 D CB 0.280 41.103 40.800 0.038 0.000 0.973 107 D HN 0.511 nan 8.370 nan 0.000 0.501 108 Y N -0.511 119.828 120.300 0.065 0.000 2.545 108 Y HA 0.460 5.010 4.550 -0.000 0.000 0.348 108 Y C -0.791 175.209 175.900 0.166 0.000 1.002 108 Y CA -1.237 56.945 58.100 0.137 0.000 1.039 108 Y CB 2.267 40.837 38.460 0.183 0.000 1.271 108 Y HN -0.279 nan 8.280 nan 0.000 0.467 109 L N 3.423 124.875 121.223 0.382 0.000 2.409 109 L HA 0.678 5.018 4.340 -0.000 0.000 0.272 109 L C -2.099 174.969 176.870 0.329 0.000 0.980 109 L CA -0.691 54.353 54.840 0.340 0.000 0.826 109 L CB 1.293 43.551 42.059 0.332 0.000 1.268 109 L HN 0.481 nan 8.230 nan 0.000 0.407 110 L N 4.212 125.577 121.223 0.237 0.000 2.334 110 L HA 0.621 4.961 4.340 -0.000 0.000 0.276 110 L C -0.332 176.468 176.870 -0.117 0.000 1.014 110 L CA -0.064 54.847 54.840 0.119 0.000 0.815 110 L CB 1.758 43.945 42.059 0.214 0.000 1.268 110 L HN 0.680 nan 8.230 nan 0.000 0.428 111 Q N 2.452 122.093 119.800 -0.265 0.000 2.327 111 Q HA 0.831 5.171 4.340 -0.000 0.000 0.270 111 Q C -1.568 174.244 176.000 -0.314 0.000 1.022 111 Q CA -0.484 54.934 55.803 -0.642 0.000 0.773 111 Q CB 1.888 30.131 28.738 -0.825 0.000 1.251 111 Q HN 0.821 nan 8.270 nan 0.000 0.457 112 A N 3.516 126.147 122.820 -0.314 0.000 2.486 112 A HA 0.899 5.219 4.320 -0.000 0.000 0.289 112 A C -1.749 175.566 177.584 -0.448 0.000 1.176 112 A CA -0.618 51.273 52.037 -0.244 0.000 0.757 112 A CB 1.262 20.123 19.000 -0.232 0.000 1.337 112 A HN 0.673 nan 8.150 nan 0.000 0.423 113 F N -0.715 118.935 119.950 -0.499 0.000 2.565 113 F HA 0.776 5.303 4.527 -0.000 0.000 0.313 113 F C -0.781 174.548 175.800 -0.785 0.000 1.091 113 F CA -0.158 57.624 58.000 -0.363 0.000 0.915 113 F CB 2.259 41.143 39.000 -0.195 0.000 1.208 113 F HN 0.486 nan 8.300 nan 0.000 0.453 114 F N -0.730 119.345 119.950 0.208 0.000 2.664 114 F HA 0.401 4.928 4.527 -0.000 0.000 0.317 114 F C 0.931 176.815 175.800 0.140 0.000 1.108 114 F CA -0.795 57.294 58.000 0.149 0.000 0.957 114 F CB 1.558 40.667 39.000 0.182 0.000 1.365 114 F HN 0.423 nan 8.300 nan 0.000 0.475 115 T N -1.618 113.119 114.554 0.305 0.000 2.706 115 T HA 0.065 4.415 4.350 -0.000 0.000 0.255 115 T C -0.171 174.627 174.700 0.163 0.000 1.048 115 T CA 1.243 63.454 62.100 0.184 0.000 1.153 115 T CB -0.320 68.626 68.868 0.129 0.000 0.865 115 T HN 0.633 nan 8.240 nan 0.000 0.414 119 A N 1.172 124.069 122.820 0.129 0.000 1.883 119 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 119 A C 1.946 179.590 177.584 0.099 0.000 1.186 119 A CA 1.680 53.821 52.037 0.173 0.000 0.624 119 A CB -1.141 18.024 19.000 0.276 0.000 0.822 119 A HN 0.434 nan 8.150 nan 0.000 0.444 120 F N 0.700 120.492 119.950 -0.264 0.000 2.095 120 F HA -0.159 4.367 4.527 -0.000 0.000 0.298 120 F C 2.714 178.395 175.800 -0.198 0.000 1.104 120 F CA 1.923 59.520 58.000 -0.672 0.000 1.232 120 F CB -0.434 38.237 39.000 -0.547 0.000 0.987 120 F HN 0.230 nan 8.300 nan 0.000 0.475 121 S N -0.700 115.037 115.700 0.061 0.000 2.356 121 S HA -0.251 4.219 4.470 -0.000 0.000 0.223 121 S C 2.233 176.764 174.600 -0.114 0.000 1.032 121 S CA 1.454 59.665 58.200 0.018 0.000 1.005 121 S CB -0.765 62.495 63.200 0.100 0.000 0.867 121 S HN 0.578 nan 8.310 nan 0.000 0.449 122 H N -0.929 118.092 119.070 -0.083 0.000 2.387 122 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 122 H C 1.998 177.252 175.328 -0.124 0.000 1.099 122 H CA 1.816 57.820 56.048 -0.073 0.000 1.315 122 H CB -0.391 29.364 29.762 -0.011 0.000 1.380 122 H HN 0.587 nan 8.280 nan 0.000 0.513 123 F N 0.669 120.503 119.950 -0.194 0.000 2.113 123 F HA -0.155 4.371 4.527 -0.000 0.000 0.297 123 F C 2.501 178.045 175.800 -0.427 0.000 1.103 123 F CA 1.223 59.049 58.000 -0.291 0.000 1.248 123 F CB -0.743 38.144 39.000 -0.189 0.000 0.999 123 F HN -0.093 nan 8.300 nan 0.000 0.475 124 V N 0.783 120.260 119.914 -0.729 0.000 2.358 124 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 124 V C 2.101 177.917 176.094 -0.462 0.000 1.047 124 V CA 2.179 64.044 62.300 -0.726 0.000 1.035 124 V CB -0.364 31.051 31.823 -0.680 0.000 0.658 124 V HN 0.445 nan 8.190 nan 0.000 0.452 125 L N -0.112 120.903 121.223 -0.347 0.000 2.179 125 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 125 L C 1.904 178.629 176.870 -0.242 0.000 1.096 125 L CA 1.380 56.072 54.840 -0.247 0.000 0.779 125 L CB -0.358 41.572 42.059 -0.214 0.000 0.922 125 L HN 0.349 nan 8.230 nan 0.000 0.443 126 D N -2.256 117.979 120.400 -0.274 0.000 2.417 126 D HA 0.040 4.679 4.640 -0.000 0.000 0.207 126 D C 1.603 177.782 176.300 -0.203 0.000 1.075 126 D CA 0.581 54.463 54.000 -0.196 0.000 0.851 126 D CB 0.719 41.436 40.800 -0.138 0.000 0.976 126 D HN 0.164 nan 8.370 nan 0.000 0.505 127 T N 0.584 114.911 114.554 -0.378 0.000 3.238 127 T HA 0.073 4.423 4.350 -0.000 0.000 0.242 127 T C 1.577 175.974 174.700 -0.506 0.000 0.980 127 T CA -0.318 61.495 62.100 -0.478 0.000 1.235 127 T CB 0.312 68.702 68.868 -0.797 0.000 1.069 127 T HN -0.068 nan 8.240 nan 0.000 0.407 128 L N 1.694 122.408 121.223 -0.847 0.000 1.973 128 L HA 0.174 4.513 4.340 -0.000 0.000 0.208 128 L C 2.170 178.955 176.870 -0.141 0.000 1.073 128 L CA 1.859 56.390 54.840 -0.515 0.000 0.746 128 L CB -1.194 40.446 42.059 -0.698 0.000 0.891 128 L HN 0.281 nan 8.230 nan 0.000 0.433 129 L N 0.066 121.173 121.223 -0.194 0.000 2.201 129 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 129 L C 2.447 179.298 176.870 -0.032 0.000 1.105 129 L CA 1.167 55.952 54.840 -0.091 0.000 0.775 129 L CB -0.350 41.646 42.059 -0.106 0.000 0.913 129 L HN 0.435 nan 8.230 nan 0.000 0.440 130 S N -2.400 113.277 115.700 -0.037 0.000 2.603 130 S HA -0.092 4.378 4.470 -0.000 0.000 0.220 130 S C 0.937 175.590 174.600 0.087 0.000 0.967 130 S CA -0.267 57.937 58.200 0.007 0.000 0.920 130 S CB -0.521 62.664 63.200 -0.025 0.000 0.773 130 S HN 0.363 nan 8.310 nan 0.000 0.529 131 H N 2.681 121.774 119.070 0.040 0.000 2.899 131 H HA 0.052 4.608 4.556 -0.000 0.000 0.303 131 H C 1.433 176.769 175.328 0.013 0.000 1.042 131 H CA 0.885 56.991 56.048 0.096 0.000 1.479 131 H CB 0.494 30.380 29.762 0.207 0.000 1.493 131 H HN 0.649 nan 8.280 nan 0.000 0.534 132 H N 2.462 121.446 119.070 -0.143 0.000 2.426 132 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 132 H C 1.828 177.195 175.328 0.064 0.000 1.107 132 H CA 1.441 57.458 56.048 -0.052 0.000 1.298 132 H CB -0.228 29.466 29.762 -0.113 0.000 1.377 132 H HN 0.637 nan 8.280 nan 0.000 0.519 133 G N 0.973 109.538 108.800 -0.390 0.000 2.464 133 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.217 133 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.217 133 G C 0.331 175.174 174.900 -0.095 0.000 1.138 133 G CA 0.446 45.459 45.100 -0.146 0.000 0.793 133 G HN 0.304 nan 8.290 nan 0.000 0.539 134 V N 1.025 120.921 119.914 -0.030 0.000 2.470 134 V HA 0.104 4.224 4.120 -0.000 0.000 0.276 134 V C 1.188 177.221 176.094 -0.102 0.000 1.040 134 V CA 0.262 62.445 62.300 -0.195 0.000 1.008 134 V CB 1.394 33.127 31.823 -0.148 0.000 0.990 134 V HN 0.421 nan 8.190 nan 0.000 0.477 135 Q N 2.759 122.485 119.800 -0.122 0.000 2.324 135 Q HA 0.103 4.443 4.340 -0.000 0.000 0.207 135 Q C 0.426 176.396 176.000 -0.050 0.000 0.928 135 Q CA 0.669 56.433 55.803 -0.064 0.000 0.890 135 Q CB 0.627 29.332 28.738 -0.055 0.000 1.001 135 Q HN 0.887 nan 8.270 nan 0.000 0.517 136 D N -1.336 119.026 120.400 -0.063 0.000 2.769 136 D HA 0.412 5.052 4.640 -0.000 0.000 0.219 136 D C -1.910 174.371 176.300 -0.031 0.000 1.245 136 D CA -0.134 53.845 54.000 -0.035 0.000 0.801 136 D CB 1.894 42.684 40.800 -0.017 0.000 1.598 136 D HN 0.141 nan 8.370 nan 0.000 0.485 137 A N 2.299 125.116 122.820 -0.005 0.000 2.386 137 A HA 0.760 5.080 4.320 -0.000 0.000 0.308 137 A C -1.068 176.546 177.584 0.050 0.000 1.128 137 A CA -0.583 51.471 52.037 0.028 0.000 0.789 137 A CB 2.018 21.040 19.000 0.036 0.000 1.325 137 A HN 0.431 nan 8.150 nan 0.000 0.437 138 Q N 0.865 120.707 119.800 0.070 0.000 2.759 138 Q HA 0.423 4.763 4.340 -0.000 0.000 0.225 138 Q C -1.409 174.615 176.000 0.041 0.000 0.823 138 Q CA -0.228 55.609 55.803 0.056 0.000 0.828 138 Q CB 1.174 29.935 28.738 0.039 0.000 1.425 138 Q HN 0.864 nan 8.270 nan 0.000 0.449 139 S N 1.320 117.029 115.700 0.015 0.000 2.462 139 S HA 0.782 5.252 4.470 -0.000 0.000 0.294 139 S C -0.050 174.294 174.600 -0.426 0.000 1.144 139 S CA -0.547 57.565 58.200 -0.147 0.000 1.088 139 S CB 1.631 64.807 63.200 -0.041 0.000 1.009 139 S HN 0.573 nan 8.310 nan 0.000 0.484 140 S N 1.714 117.137 115.700 -0.460 0.000 2.664 140 S HA 0.865 5.335 4.470 -0.000 0.000 0.304 140 S C -1.029 173.152 174.600 -0.698 0.000 1.099 140 S CA -0.812 57.133 58.200 -0.424 0.000 1.003 140 S CB 0.353 63.471 63.200 -0.138 0.000 1.092 140 S HN 0.592 nan 8.310 nan 0.000 0.525 141 F N -0.222 119.715 119.950 -0.022 0.000 2.576 141 F HA 0.550 5.077 4.527 -0.000 0.000 0.313 141 F C -0.094 175.704 175.800 -0.002 0.000 1.078 141 F CA -1.172 56.813 58.000 -0.025 0.000 0.921 141 F CB 1.962 40.904 39.000 -0.097 0.000 1.232 141 F HN 0.541 nan 8.300 nan 0.000 0.459 142 V N 4.736 124.771 119.914 0.201 0.000 2.427 142 V HA 0.180 4.300 4.120 -0.000 0.000 0.268 142 V C 0.036 176.192 176.094 0.102 0.000 1.046 142 V CA 0.061 62.431 62.300 0.117 0.000 0.970 142 V CB 0.563 32.459 31.823 0.122 0.000 1.001 142 V HN 0.784 nan 8.190 nan 0.000 0.476 143 L N 5.670 126.934 121.223 0.068 0.000 2.249 143 L HA 0.387 4.727 4.340 -0.000 0.000 0.207 143 L C 1.110 178.009 176.870 0.048 0.000 1.090 143 L CA 1.090 55.961 54.840 0.052 0.000 0.802 143 L CB -0.267 41.813 42.059 0.034 0.000 0.947 143 L HN 0.655 nan 8.230 nan 0.000 0.453 144 K N 0.083 120.510 120.400 0.046 0.000 2.589 144 K HA 0.155 4.474 4.320 -0.000 0.000 0.253 144 K C -1.038 175.593 176.600 0.052 0.000 0.974 144 K CA -0.351 55.964 56.287 0.046 0.000 0.835 144 K CB 1.344 33.861 32.500 0.030 0.000 1.272 144 K HN -0.123 nan 8.250 nan 0.000 0.444 145 E N 6.389 126.633 120.200 0.075 0.000 1.941 145 E HA 0.071 4.421 4.350 -0.000 0.000 0.275 145 E C 0.964 177.608 176.600 0.074 0.000 1.113 145 E CA -0.310 56.146 56.400 0.094 0.000 0.878 145 E CB 0.366 30.153 29.700 0.144 0.000 1.070 145 E HN 0.508 nan 8.360 nan 0.000 0.399 146 I N 3.247 123.847 120.570 0.050 0.000 2.286 146 I HA -0.071 4.099 4.170 -0.000 0.000 0.245 146 I C 0.994 177.141 176.117 0.050 0.000 1.104 146 I CA 1.341 62.663 61.300 0.037 0.000 1.397 146 I CB -0.626 37.384 38.000 0.015 0.000 1.072 146 I HN 0.437 nan 8.210 nan 0.000 0.417 147 K N 0.064 120.502 120.400 0.064 0.000 2.542 147 K HA 0.310 4.630 4.320 -0.000 0.000 0.259 147 K C -1.461 175.228 176.600 0.149 0.000 0.932 147 K CA -0.476 55.862 56.287 0.085 0.000 0.820 147 K CB 2.001 34.531 32.500 0.050 0.000 1.345 147 K HN -0.024 nan 8.250 nan 0.000 0.432 148 H N 1.755 120.854 119.070 0.048 0.000 3.287 148 H HA 0.295 4.851 4.556 -0.000 0.000 0.329 148 H C -2.078 173.284 175.328 0.056 0.000 1.130 148 H CA -0.061 56.026 56.048 0.065 0.000 1.593 148 H CB 1.360 31.177 29.762 0.092 0.000 1.916 148 H HN 0.674 nan 8.280 nan 0.000 0.503 149 T N 2.112 116.904 114.554 0.397 0.000 2.906 149 T HA 0.353 4.703 4.350 -0.000 0.000 0.295 149 T C 0.784 175.626 174.700 0.237 0.000 1.061 149 T CA 0.062 62.301 62.100 0.231 0.000 1.000 149 T CB 1.081 70.019 68.868 0.117 0.000 1.103 149 T HN 0.570 nan 8.240 nan 0.000 0.486 150 T N 0.389 115.035 114.554 0.154 0.000 3.107 150 T HA 0.243 4.593 4.350 -0.000 0.000 0.249 150 T C 0.531 175.276 174.700 0.075 0.000 1.096 150 T CA -0.338 61.836 62.100 0.123 0.000 1.012 150 T CB -0.076 68.849 68.868 0.095 0.000 0.977 150 T HN 0.384 nan 8.240 nan 0.000 0.527 151 S N 2.439 118.179 115.700 0.067 0.000 2.448 151 S HA 0.441 4.911 4.470 -0.000 0.000 0.279 151 S C 0.285 174.913 174.600 0.047 0.000 1.195 151 S CA -0.726 57.502 58.200 0.047 0.000 1.051 151 S CB 0.269 63.495 63.200 0.043 0.000 0.948 151 S HN 0.404 nan 8.310 nan 0.000 0.493 152 L N 5.194 126.442 121.223 0.042 0.000 2.452 152 L HA 0.310 4.650 4.340 -0.000 0.000 0.267 152 L C -1.772 175.135 176.870 0.061 0.000 1.188 152 L CA -1.800 53.069 54.840 0.048 0.000 0.821 152 L CB -0.077 42.014 42.059 0.052 0.000 1.102 152 L HN 0.342 nan 8.230 nan 0.000 0.470 153 P HA 0.148 nan 4.420 nan 0.000 0.281 153 P C -0.171 177.240 177.300 0.185 0.000 1.252 153 P CA -0.133 63.027 63.100 0.101 0.000 0.778 153 P CB 1.259 33.010 31.700 0.085 0.000 0.895 154 L N 1.979 123.267 121.223 0.108 0.000 3.086 154 L HA 0.192 4.532 4.340 -0.000 0.000 0.274 154 L C 1.785 178.581 176.870 -0.123 0.000 1.184 154 L CA -0.062 54.769 54.840 -0.016 0.000 1.002 154 L CB -0.178 41.859 42.059 -0.038 0.000 1.383 154 L HN 0.248 nan 8.230 nan 0.000 0.582 155 N N 0.772 119.477 118.700 0.008 0.000 2.289 155 N HA -0.189 4.551 4.740 -0.000 0.000 0.184 155 N C 1.703 177.202 175.510 -0.019 0.000 1.016 155 N CA 1.347 54.394 53.050 -0.006 0.000 0.872 155 N CB -0.180 38.329 38.487 0.036 0.000 0.973 155 N HN 0.595 nan 8.380 nan 0.000 0.433 156 H N 0.539 119.609 119.070 -0.000 0.000 2.489 156 H HA 0.012 4.568 4.556 -0.000 0.000 0.293 156 H C 1.779 177.106 175.328 -0.001 0.000 1.066 156 H CA 0.517 56.564 56.048 -0.001 0.000 1.305 156 H CB -0.509 29.252 29.762 -0.002 0.000 1.386 156 H HN 0.206 nan 8.280 nan 0.000 0.551 157 L N 0.760 121.653 121.223 -0.551 0.000 2.492 157 L HA 0.128 4.468 4.340 -0.000 0.000 0.223 157 L C 1.131 177.915 176.870 -0.145 0.000 1.132 157 L CA -0.009 54.631 54.840 -0.333 0.000 0.850 157 L CB -0.080 41.753 42.059 -0.378 0.000 0.966 157 L HN 0.071 nan 8.230 nan 0.000 0.454 158 L N 0.000 121.158 121.223 -0.108 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 158 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502