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 2wv0_1_H DATA FIRST_RESID 1 DATA SEQUENCE MNINKQSPIP IYYQIMEQLK TQIKNGELQP DMPLPSEREY AEQXXXXXXX DATA SEQUENCE XRQALSNLVN EGLLYRLXXX XTFVSKPKME QALQGLTSFT EDMKSRGMTP DATA SEQUENCE GSRLIDYQLI DSTEELAAIL XXXXXXSIHK ITRVRLANDI PMAIESSHIP DATA SEQUENCE FELAGELNES HFQSSIYDHI ERYNSIPISR AKQELEPSAA TTEEANILGI DATA SEQUENCE QKGAPVLLIK RTTYLQNGTA FEHAKSVYRG DRYTFVHYMD RL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 0.210 118.911 118.700 0.002 0.000 2.482 2 N HA 1.031 5.771 4.740 0.000 0.000 0.279 2 N C 0.456 175.967 175.510 0.002 0.000 1.182 2 N CA -0.102 52.949 53.050 0.002 0.000 0.969 2 N CB 1.096 39.584 38.487 0.002 0.000 1.201 2 N HN 2.528 nan 8.380 nan 0.000 0.523 3 I N 0.922 121.494 120.570 0.002 0.000 2.574 3 I HA 0.249 4.419 4.170 0.000 0.000 0.291 3 I C 0.711 176.829 176.117 0.002 0.000 1.131 3 I CA -0.352 60.950 61.300 0.002 0.000 1.352 3 I CB -1.054 36.947 38.000 0.002 0.000 1.431 3 I HN 0.775 nan 8.210 nan 0.000 0.543 4 N N 5.384 124.085 118.700 0.002 0.000 2.399 4 N HA 0.250 4.990 4.740 0.000 0.000 0.259 4 N C 1.344 176.854 175.510 0.001 0.000 1.160 4 N CA 0.681 53.732 53.050 0.001 0.000 0.946 4 N CB 1.248 39.736 38.487 0.002 0.000 1.156 4 N HN 0.789 nan 8.380 nan 0.000 0.489 5 K N 2.862 123.263 120.400 0.001 0.000 2.148 5 K HA -0.143 4.177 4.320 0.000 0.000 0.204 5 K C 2.001 178.602 176.600 0.001 0.000 1.050 5 K CA 1.951 58.238 56.287 0.001 0.000 0.942 5 K CB -1.303 31.197 32.500 0.001 0.000 0.724 5 K HN 0.736 nan 8.250 nan 0.000 0.446 6 Q N 0.173 119.974 119.800 0.001 0.000 2.369 6 Q HA 0.380 4.720 4.340 0.000 0.000 0.206 6 Q C 1.807 177.807 176.000 0.001 0.000 0.963 6 Q CA 0.977 56.780 55.803 0.001 0.000 0.894 6 Q CB -1.052 27.687 28.738 0.001 0.000 0.965 6 Q HN 0.936 nan 8.270 nan 0.000 0.475 7 S N 1.966 117.667 115.700 0.001 0.000 2.549 7 S HA 0.386 4.856 4.470 0.000 0.000 0.279 7 S C -0.706 173.895 174.600 0.000 0.000 1.321 7 S CA -0.930 57.271 58.200 0.001 0.000 1.054 7 S CB 0.233 63.434 63.200 0.001 0.000 0.899 7 S HN 0.292 nan 8.310 nan 0.000 0.497 8 P HA -0.006 nan 4.420 nan 0.000 0.221 8 P C 0.708 178.007 177.300 -0.000 0.000 1.145 8 P CA 1.067 64.167 63.100 -0.000 0.000 0.795 8 P CB -0.757 30.943 31.700 -0.000 0.000 0.775 9 I N 1.197 121.767 120.570 0.000 0.000 2.517 9 I HA 0.261 4.431 4.170 0.000 0.000 0.285 9 I C -1.924 174.193 176.117 0.001 0.000 1.106 9 I CA -2.449 58.851 61.300 0.000 0.000 1.402 9 I CB -1.415 36.585 38.000 0.001 0.000 1.399 9 I HN -0.085 nan 8.210 nan 0.000 0.535 10 P HA 0.327 nan 4.420 nan 0.000 0.267 10 P C 1.516 178.817 177.300 0.001 0.000 1.200 10 P CA 0.730 63.831 63.100 0.001 0.000 0.772 10 P CB 0.441 32.142 31.700 0.001 0.000 0.855 11 I N 1.412 121.983 120.570 0.001 0.000 2.118 11 I HA -0.330 3.840 4.170 0.000 0.000 0.241 11 I C 2.572 178.690 176.117 0.002 0.000 1.070 11 I CA 2.864 64.165 61.300 0.001 0.000 1.327 11 I CB -2.571 35.430 38.000 0.001 0.000 1.034 11 I HN 0.481 nan 8.210 nan 0.000 0.405 12 Y N -0.695 119.606 120.300 0.002 0.000 2.151 12 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 12 Y C 2.926 178.828 175.900 0.002 0.000 1.166 12 Y CA 3.871 61.972 58.100 0.002 0.000 1.163 12 Y CB -1.980 36.481 38.460 0.002 0.000 0.974 12 Y HN 1.194 nan 8.280 nan 0.000 0.511 13 Y N -0.898 119.403 120.300 0.002 0.000 2.181 13 Y HA -0.006 4.544 4.550 0.000 0.000 0.288 13 Y C 2.562 178.463 175.900 0.003 0.000 1.146 13 Y CA 3.046 61.147 58.100 0.002 0.000 1.164 13 Y CB -1.587 36.874 38.460 0.002 0.000 0.982 13 Y HN 0.657 nan 8.280 nan 0.000 0.515 14 Q N 0.538 120.339 119.800 0.003 0.000 2.124 14 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 14 Q C 2.051 178.053 176.000 0.003 0.000 0.977 14 Q CA 1.776 57.580 55.803 0.003 0.000 0.850 14 Q CB -0.801 27.938 28.738 0.003 0.000 0.901 14 Q HN 0.825 nan 8.270 nan 0.000 0.429 15 I N 0.339 120.911 120.570 0.003 0.000 2.163 15 I HA -0.297 3.873 4.170 0.000 0.000 0.243 15 I C 2.591 178.711 176.117 0.004 0.000 1.085 15 I CA 1.796 63.098 61.300 0.003 0.000 1.347 15 I CB -1.193 36.809 38.000 0.003 0.000 1.044 15 I HN 0.452 nan 8.210 nan 0.000 0.408 16 M N 0.045 119.647 119.600 0.004 0.000 2.067 16 M HA -0.182 4.298 4.480 0.000 0.000 0.260 16 M C 2.202 178.506 176.300 0.006 0.000 1.069 16 M CA 1.660 56.963 55.300 0.005 0.000 1.117 16 M CB -0.460 32.143 32.600 0.005 0.000 1.334 16 M HN 0.176 nan 8.290 nan 0.000 0.407 17 E N 0.231 120.435 120.200 0.006 0.000 2.106 17 E HA -0.183 4.167 4.350 0.000 0.000 0.192 17 E C 2.379 178.983 176.600 0.007 0.000 0.984 17 E CA 1.725 58.129 56.400 0.007 0.000 0.806 17 E CB -0.464 29.240 29.700 0.007 0.000 0.750 17 E HN 0.690 nan 8.360 nan 0.000 0.458 18 Q N 0.864 120.668 119.800 0.006 0.000 2.167 18 Q HA 0.044 4.384 4.340 0.000 0.000 0.202 18 Q C 2.371 178.374 176.000 0.005 0.000 0.970 18 Q CA 1.697 57.503 55.803 0.005 0.000 0.855 18 Q CB -1.358 27.382 28.738 0.004 0.000 0.911 18 Q HN 0.381 nan 8.270 nan 0.000 0.438 19 L N -0.326 120.900 121.223 0.005 0.000 2.341 19 L HA 0.392 4.732 4.340 0.000 0.000 0.214 19 L C 2.812 179.686 176.870 0.006 0.000 1.115 19 L CA 2.059 56.902 54.840 0.005 0.000 0.820 19 L CB -1.789 40.273 42.059 0.004 0.000 0.944 19 L HN 0.718 nan 8.230 nan 0.000 0.452 20 K N -0.680 119.724 120.400 0.007 0.000 2.148 20 K HA -0.108 4.212 4.320 0.000 0.000 0.204 20 K C 2.166 178.772 176.600 0.010 0.000 1.050 20 K CA 1.863 58.155 56.287 0.009 0.000 0.942 20 K CB -1.537 30.969 32.500 0.010 0.000 0.724 20 K HN 0.646 nan 8.250 nan 0.000 0.446 21 T N -0.017 114.542 114.554 0.009 0.000 2.851 21 T HA -0.027 4.323 4.350 0.000 0.000 0.262 21 T C 2.748 177.452 174.700 0.007 0.000 1.043 21 T CA 1.656 63.762 62.100 0.009 0.000 1.140 21 T CB -0.292 68.582 68.868 0.009 0.000 0.872 21 T HN 0.721 nan 8.240 nan 0.000 0.446 22 Q N 0.831 120.634 119.800 0.006 0.000 2.084 22 Q HA 0.012 4.352 4.340 0.000 0.000 0.202 22 Q C 2.528 178.530 176.000 0.004 0.000 0.978 22 Q CA 1.981 57.787 55.803 0.004 0.000 0.844 22 Q CB -1.750 26.990 28.738 0.004 0.000 0.898 22 Q HN 0.740 nan 8.270 nan 0.000 0.426 23 I N 0.793 121.366 120.570 0.004 0.000 2.179 23 I HA 0.041 4.211 4.170 0.000 0.000 0.242 23 I C 2.834 178.954 176.117 0.004 0.000 1.088 23 I CA 2.896 64.198 61.300 0.004 0.000 1.357 23 I CB -1.875 36.128 38.000 0.005 0.000 1.051 23 I HN 0.719 nan 8.210 nan 0.000 0.409 24 K N 1.066 121.469 120.400 0.006 0.000 2.148 24 K HA -0.115 4.205 4.320 0.000 0.000 0.204 24 K C 2.098 178.700 176.600 0.003 0.000 1.050 24 K CA 1.958 58.249 56.287 0.005 0.000 0.942 24 K CB -2.301 30.204 32.500 0.010 0.000 0.724 24 K HN 1.071 nan 8.250 nan 0.000 0.446 25 N N -0.214 118.488 118.700 0.004 0.000 2.270 25 N HA 0.227 4.967 4.740 0.000 0.000 0.181 25 N C 1.995 177.506 175.510 0.000 0.000 1.016 25 N CA 1.765 54.817 53.050 0.002 0.000 0.870 25 N CB -0.207 38.282 38.487 0.003 0.000 0.979 25 N HN 1.340 nan 8.380 nan 0.000 0.431 26 G N -3.084 105.716 108.800 0.000 0.000 2.168 26 G HA2 0.073 4.033 3.960 0.000 0.000 0.197 26 G HA3 0.073 4.033 3.960 0.000 0.000 0.197 26 G C 0.911 175.811 174.900 -0.000 0.000 0.997 26 G CA 1.290 46.390 45.100 -0.001 0.000 0.658 26 G HN 1.113 nan 8.290 nan 0.000 0.513 27 E N -0.944 119.257 120.200 0.001 0.000 2.106 27 E HA 0.575 4.926 4.350 0.000 0.000 0.192 27 E C 1.852 178.452 176.600 0.001 0.000 0.984 27 E CA 2.070 58.470 56.400 0.001 0.000 0.806 27 E CB -0.455 29.246 29.700 0.002 0.000 0.750 27 E HN 2.242 nan 8.360 nan 0.000 0.458 28 L N 0.334 121.558 121.223 0.001 0.000 2.296 28 L HA 0.890 5.230 4.340 0.000 0.000 0.286 28 L C 0.458 177.328 176.870 0.000 0.000 1.023 28 L CA -0.341 54.499 54.840 0.001 0.000 0.812 28 L CB 0.206 42.266 42.059 0.002 0.000 1.223 28 L HN 0.740 nan 8.230 nan 0.000 0.421 29 Q N 2.765 122.564 119.800 -0.000 0.000 2.205 29 Q HA 0.827 5.167 4.340 0.000 0.000 0.249 29 Q C -1.511 174.488 176.000 -0.001 0.000 0.948 29 Q CA -0.993 54.809 55.803 -0.001 0.000 0.895 29 Q CB 0.027 28.764 28.738 -0.001 0.000 1.249 29 Q HN 1.515 nan 8.270 nan 0.000 0.458 30 P HA 0.473 nan 4.420 nan 0.000 0.271 30 P C 0.698 177.996 177.300 -0.002 0.000 1.218 30 P CA 1.449 64.548 63.100 -0.002 0.000 0.780 30 P CB -0.343 31.355 31.700 -0.003 0.000 0.901 31 D N -3.063 117.336 120.400 -0.002 0.000 2.921 31 D HA -0.040 4.600 4.640 0.000 0.000 0.202 31 D C 0.745 177.044 176.300 -0.002 0.000 1.082 31 D CA 2.493 56.492 54.000 -0.002 0.000 1.014 31 D CB -2.386 38.412 40.800 -0.003 0.000 1.120 31 D HN 1.073 nan 8.370 nan 0.000 0.416 32 M N -0.947 118.652 119.600 -0.001 0.000 2.283 32 M HA 0.824 5.304 4.480 0.000 0.000 0.314 32 M C -0.868 175.432 176.300 -0.001 0.000 1.153 32 M CA -0.449 54.850 55.300 -0.001 0.000 1.084 32 M CB -0.173 32.426 32.600 -0.001 0.000 1.468 32 M HN 1.101 nan 8.290 nan 0.000 0.474 33 P HA 0.734 nan 4.420 nan 0.000 0.269 33 P C -0.562 176.738 177.300 0.000 0.000 1.215 33 P CA 0.910 64.010 63.100 -0.000 0.000 0.780 33 P CB 0.166 31.866 31.700 -0.000 0.000 0.898 34 L N 1.149 122.372 121.223 0.000 0.000 2.235 34 L HA 1.053 5.393 4.340 0.000 0.000 0.260 34 L C -1.076 175.795 176.870 0.001 0.000 1.025 34 L CA -1.004 53.837 54.840 0.001 0.000 0.836 34 L CB -0.183 41.877 42.059 0.001 0.000 1.395 34 L HN 0.759 nan 8.230 nan 0.000 0.443 35 P HA 0.534 nan 4.420 nan 0.000 0.275 35 P C 0.327 177.627 177.300 0.001 0.000 1.227 35 P CA 0.641 63.742 63.100 0.001 0.000 0.781 35 P CB 0.768 32.469 31.700 0.001 0.000 0.906 36 S N 0.683 116.384 115.700 0.001 0.000 2.584 36 S HA 0.351 4.821 4.470 0.000 0.000 0.270 36 S C 1.930 176.531 174.600 0.001 0.000 1.346 36 S CA 0.789 58.989 58.200 0.001 0.000 1.018 36 S CB 0.374 63.575 63.200 0.001 0.000 0.899 36 S HN 0.744 nan 8.310 nan 0.000 0.542 37 E N 2.514 122.715 120.200 0.001 0.000 2.204 37 E HA -0.104 4.246 4.350 0.000 0.000 0.194 37 E C 2.284 178.885 176.600 0.001 0.000 0.989 37 E CA 1.808 58.209 56.400 0.001 0.000 0.824 37 E CB -1.224 28.477 29.700 0.001 0.000 0.756 37 E HN 0.871 nan 8.360 nan 0.000 0.477 38 R N -0.124 120.377 120.500 0.001 0.000 2.075 38 R HA 0.209 4.549 4.340 0.000 0.000 0.226 38 R C 2.550 178.851 176.300 0.001 0.000 1.114 38 R CA 2.012 58.113 56.100 0.001 0.000 0.972 38 R CB -1.445 28.856 30.300 0.001 0.000 0.869 38 R HN 0.731 nan 8.270 nan 0.000 0.437 39 E N -0.692 119.509 120.200 0.001 0.000 2.150 39 E HA -0.088 4.262 4.350 0.000 0.000 0.193 39 E C 2.323 178.924 176.600 0.001 0.000 0.985 39 E CA 1.731 58.131 56.400 0.001 0.000 0.814 39 E CB -1.310 28.390 29.700 0.001 0.000 0.752 39 E HN 1.081 nan 8.360 nan 0.000 0.466 40 Y N -0.618 119.682 120.300 0.001 0.000 2.365 40 Y HA 0.522 5.072 4.550 0.000 0.000 0.293 40 Y C 2.963 178.863 175.900 0.001 0.000 1.119 40 Y CA 1.362 59.462 58.100 0.001 0.000 1.203 40 Y CB -0.714 37.746 38.460 0.001 0.000 1.026 40 Y HN 0.559 nan 8.280 nan 0.000 0.549 41 A N 0.484 123.304 122.820 0.001 0.000 1.933 41 A HA 0.089 4.409 4.320 0.000 0.000 0.218 41 A C 2.001 179.586 177.584 0.001 0.000 1.175 41 A CA 2.684 54.722 52.037 0.001 0.000 0.628 41 A CB -1.000 18.001 19.000 0.001 0.000 0.814 41 A HN 0.830 nan 8.150 nan 0.000 0.444 42 E N -1.485 118.716 120.200 0.001 0.000 2.052 42 E HA 0.295 4.645 4.350 0.000 0.000 0.192 42 E C 1.710 178.311 176.600 0.001 0.000 0.958 42 E CA 1.213 57.613 56.400 0.001 0.000 0.835 42 E CB -1.220 28.480 29.700 0.001 0.000 0.811 42 E HN 0.980 nan 8.360 nan 0.000 0.462 53 Q N 0.650 120.451 119.800 0.002 0.000 2.167 53 Q HA 0.435 4.775 4.340 0.000 0.000 0.202 53 Q C 2.592 178.594 176.000 0.002 0.000 0.970 53 Q CA 2.950 58.754 55.803 0.002 0.000 0.855 53 Q CB -0.842 27.896 28.738 0.001 0.000 0.911 53 Q HN 1.563 nan 8.270 nan 0.000 0.438 54 A N 0.891 123.712 122.820 0.002 0.000 1.873 54 A HA -0.101 4.219 4.320 0.000 0.000 0.218 54 A C 2.396 179.981 177.584 0.003 0.000 1.193 54 A CA 1.639 53.677 52.037 0.003 0.000 0.629 54 A CB -0.523 18.479 19.000 0.003 0.000 0.826 54 A HN 0.635 nan 8.150 nan 0.000 0.447 55 L N -0.733 120.491 121.223 0.003 0.000 2.083 55 L HA -0.178 4.162 4.340 0.000 0.000 0.209 55 L C 3.191 180.062 176.870 0.003 0.000 1.083 55 L CA 1.428 56.270 54.840 0.003 0.000 0.752 55 L CB -0.676 41.385 42.059 0.002 0.000 0.899 55 L HN 0.543 nan 8.230 nan 0.000 0.433 56 S N -0.025 115.676 115.700 0.002 0.000 2.461 56 S HA -0.085 4.385 4.470 0.000 0.000 0.228 56 S C 1.783 176.385 174.600 0.003 0.000 1.005 56 S CA 0.865 59.066 58.200 0.002 0.000 0.942 56 S CB -0.279 62.923 63.200 0.002 0.000 0.776 56 S HN 0.350 nan 8.310 nan 0.000 0.514 57 N N 0.623 119.325 118.700 0.003 0.000 2.467 57 N HA 0.180 4.920 4.740 0.000 0.000 0.184 57 N C 1.133 176.645 175.510 0.004 0.000 1.106 57 N CA 0.268 53.320 53.050 0.003 0.000 0.892 57 N CB 0.144 38.633 38.487 0.003 0.000 0.969 57 N HN 0.478 nan 8.380 nan 0.000 0.454 58 L N -0.649 120.577 121.223 0.004 0.000 2.357 58 L HA 0.119 4.459 4.340 0.000 0.000 0.211 58 L C 1.907 178.780 176.870 0.005 0.000 1.075 58 L CA 0.198 55.041 54.840 0.005 0.000 0.830 58 L CB 0.034 42.096 42.059 0.004 0.000 0.996 58 L HN -0.117 nan 8.230 nan 0.000 0.467 59 V N 0.930 120.846 119.914 0.004 0.000 2.261 59 V HA -0.306 3.814 4.120 0.000 0.000 0.246 59 V C 2.808 178.905 176.094 0.004 0.000 1.047 59 V CA 2.425 64.727 62.300 0.004 0.000 1.015 59 V CB -1.506 30.319 31.823 0.003 0.000 0.642 59 V HN 0.670 nan 8.190 nan 0.000 0.446 60 N N -0.141 118.562 118.700 0.004 0.000 2.309 60 N HA -0.182 4.559 4.740 0.000 0.000 0.182 60 N C 1.876 177.389 175.510 0.005 0.000 1.018 60 N CA 1.897 54.950 53.050 0.004 0.000 0.876 60 N CB -0.632 37.858 38.487 0.004 0.000 0.972 60 N HN 0.742 nan 8.380 nan 0.000 0.434 61 E N -1.117 119.086 120.200 0.006 0.000 2.158 61 E HA 0.351 4.701 4.350 0.000 0.000 0.191 61 E C 2.011 178.615 176.600 0.008 0.000 0.982 61 E CA 1.526 57.930 56.400 0.007 0.000 0.823 61 E CB -0.760 28.945 29.700 0.007 0.000 0.766 61 E HN 1.529 nan 8.360 nan 0.000 0.468 62 G N -1.144 107.660 108.800 0.007 0.000 2.428 62 G HA2 -0.196 3.764 3.960 0.000 0.000 0.199 62 G HA3 -0.196 3.764 3.960 0.000 0.000 0.199 62 G C 1.250 176.154 174.900 0.006 0.000 1.005 62 G CA 0.279 45.383 45.100 0.006 0.000 0.671 62 G HN 0.370 nan 8.290 nan 0.000 0.485 63 L N 0.452 121.678 121.223 0.007 0.000 2.191 63 L HA 0.312 4.652 4.340 0.000 0.000 0.212 63 L C 1.557 178.430 176.870 0.005 0.000 1.103 63 L CA 1.232 56.075 54.840 0.006 0.000 0.769 63 L CB -1.133 40.931 42.059 0.007 0.000 0.908 63 L HN 0.306 nan 8.230 nan 0.000 0.438 64 L N -1.942 119.284 121.223 0.004 0.000 2.286 64 L HA 0.564 4.904 4.340 0.000 0.000 0.265 64 L C -0.536 176.335 176.870 0.003 0.000 1.012 64 L CA -0.570 54.272 54.840 0.003 0.000 0.818 64 L CB 1.779 43.840 42.059 0.003 0.000 1.337 64 L HN 0.046 nan 8.230 nan 0.000 0.438 65 Y N -0.525 119.776 120.300 0.002 0.000 2.441 65 Y HA 0.638 5.188 4.550 0.000 0.000 0.334 65 Y C 0.322 176.222 175.900 0.001 0.000 1.061 65 Y CA -1.238 56.863 58.100 0.002 0.000 1.032 65 Y CB 0.930 39.390 38.460 0.001 0.000 1.266 65 Y HN 0.706 nan 8.280 nan 0.000 0.441 66 R N 0.747 121.248 120.500 0.001 0.000 2.484 66 R HA 0.805 5.145 4.340 0.000 0.000 0.293 66 R C -0.095 176.205 176.300 0.001 0.000 1.023 66 R CA 0.736 56.837 56.100 0.001 0.000 1.037 66 R CB -0.642 29.659 30.300 0.001 0.000 0.951 66 R HN 2.690 nan 8.270 nan 0.000 0.418 73 F N 1.243 121.194 119.950 0.001 0.000 2.547 73 F HA 0.930 5.457 4.527 0.000 0.000 0.316 73 F C 0.382 176.183 175.800 0.001 0.000 1.121 73 F CA -1.137 56.864 58.000 0.000 0.000 0.911 73 F CB 0.207 39.207 39.000 -0.000 0.000 1.179 73 F HN 1.420 nan 8.300 nan 0.000 0.443 74 V N 3.432 123.346 119.914 0.001 0.000 2.390 74 V HA 0.472 4.592 4.120 0.000 0.000 0.260 74 V C 0.740 176.834 176.094 0.000 0.000 1.043 74 V CA 0.011 62.311 62.300 0.001 0.000 1.047 74 V CB -0.544 31.279 31.823 0.001 0.000 1.066 74 V HN 1.639 nan 8.190 nan 0.000 0.481 75 S N 3.772 119.473 115.700 0.001 0.000 2.576 75 S HA 0.590 5.060 4.470 0.000 0.000 0.272 75 S C 0.253 174.853 174.600 -0.000 0.000 1.352 75 S CA 0.165 58.365 58.200 0.000 0.000 1.021 75 S CB 0.693 63.894 63.200 0.001 0.000 0.887 75 S HN 1.762 nan 8.310 nan 0.000 0.542 76 K N 1.832 122.231 120.400 -0.002 0.000 2.263 76 K HA 0.626 4.946 4.320 0.000 0.000 0.272 76 K C -2.408 174.190 176.600 -0.003 0.000 1.033 76 K CA -1.932 54.354 56.287 -0.003 0.000 0.884 76 K CB -0.764 31.733 32.500 -0.005 0.000 1.107 76 K HN 0.746 nan 8.250 nan 0.000 0.460 77 P HA 0.211 nan 4.420 nan 0.000 0.268 77 P C 1.442 178.740 177.300 -0.004 0.000 1.208 77 P CA 0.118 63.217 63.100 -0.001 0.000 0.777 77 P CB 0.923 32.624 31.700 0.002 0.000 0.875 78 K N 2.036 122.434 120.400 -0.003 0.000 2.020 78 K HA -0.058 4.262 4.320 0.000 0.000 0.212 78 K C 1.575 178.166 176.600 -0.014 0.000 1.050 78 K CA 3.492 59.774 56.287 -0.007 0.000 0.929 78 K CB -1.880 30.618 32.500 -0.003 0.000 0.714 78 K HN 0.873 nan 8.250 nan 0.000 0.443 79 M N 1.132 120.725 119.600 -0.012 0.000 2.206 79 M HA -0.185 4.295 4.480 0.000 0.000 0.197 79 M C 0.914 177.194 176.300 -0.032 0.000 0.375 79 M CA 2.533 57.822 55.300 -0.017 0.000 0.410 79 M CB -2.732 29.860 32.600 -0.015 0.000 1.204 79 M HN 1.130 nan 8.290 nan 0.000 0.932 80 E N -2.830 117.349 120.200 -0.034 0.000 2.555 80 E HA 0.233 4.583 4.350 0.000 0.000 0.209 80 E C 1.456 178.033 176.600 -0.039 0.000 0.847 80 E CA 0.952 57.317 56.400 -0.059 0.000 1.438 80 E CB -0.637 29.023 29.700 -0.066 0.000 1.420 80 E HN 1.552 nan 8.360 nan 0.000 0.755 81 Q N 1.205 121.001 119.800 -0.007 0.000 2.311 81 Q HA 0.391 4.731 4.340 0.000 0.000 0.203 81 Q C 2.054 178.084 176.000 0.050 0.000 0.954 81 Q CA 1.505 57.324 55.803 0.026 0.000 0.885 81 Q CB -0.446 28.310 28.738 0.029 0.000 0.963 81 Q HN 0.448 nan 8.270 nan 0.000 0.471 82 A N -0.685 122.150 122.820 0.025 0.000 2.021 82 A HA 0.314 4.635 4.320 0.000 0.000 0.216 82 A C 2.043 179.640 177.584 0.022 0.000 1.163 82 A CA 1.248 53.306 52.037 0.034 0.000 0.676 82 A CB 0.158 19.162 19.000 0.007 0.000 0.818 82 A HN 0.444 nan 8.150 nan 0.000 0.453 83 L N -1.303 119.896 121.223 -0.041 0.000 2.253 83 L HA 0.138 4.478 4.340 0.000 0.000 0.205 83 L C 2.224 178.845 176.870 -0.414 0.000 1.078 83 L CA 1.549 56.322 54.840 -0.112 0.000 0.805 83 L CB -0.256 41.810 42.059 0.013 0.000 0.963 83 L HN 0.394 nan 8.230 nan 0.000 0.459 84 Q N -2.035 117.610 119.800 -0.259 0.000 2.280 84 Q HA 0.279 4.619 4.340 0.000 0.000 0.244 84 Q C 0.810 176.872 176.000 0.103 0.000 0.847 84 Q CA 0.428 56.093 55.803 -0.230 0.000 0.945 84 Q CB 1.452 30.080 28.738 -0.183 0.000 1.115 84 Q HN 0.438 nan 8.270 nan 0.000 0.513 85 G N 0.530 109.463 108.800 0.221 0.000 3.234 85 G HA2 0.528 4.488 3.960 0.000 0.000 0.159 85 G HA3 0.528 4.488 3.960 0.000 0.000 0.159 85 G C -1.570 173.494 174.900 0.273 0.000 1.175 85 G CA -0.349 44.895 45.100 0.240 0.000 0.900 85 G HN 0.049 nan 8.290 nan 0.000 0.621 86 L N 0.951 122.275 121.223 0.169 0.000 2.385 86 L HA 0.748 5.088 4.340 0.000 0.000 0.273 86 L C -0.117 176.815 176.870 0.104 0.000 0.990 86 L CA -0.410 54.516 54.840 0.142 0.000 0.821 86 L CB 1.914 44.069 42.059 0.160 0.000 1.279 86 L HN 0.696 nan 8.230 nan 0.000 0.412 87 T N 1.432 116.024 114.554 0.064 0.000 2.855 87 T HA 0.886 5.236 4.350 0.000 0.000 0.281 87 T C 0.392 174.995 174.700 -0.161 0.000 1.007 87 T CA -0.080 62.010 62.100 -0.017 0.000 1.009 87 T CB 1.202 70.075 68.868 0.007 0.000 0.983 87 T HN 1.020 nan 8.240 nan 0.000 0.455 88 S N 0.256 115.727 115.700 -0.381 0.000 2.641 88 S HA 0.601 5.071 4.470 0.000 0.000 0.261 88 S C 1.343 175.772 174.600 -0.284 0.000 1.257 88 S CA -0.376 57.380 58.200 -0.740 0.000 0.983 88 S CB -0.363 62.325 63.200 -0.853 0.000 0.990 88 S HN 1.344 nan 8.310 nan 0.000 0.572 89 F N 0.161 119.990 119.950 -0.202 0.000 2.451 89 F HA 0.269 4.796 4.527 0.000 0.000 0.299 89 F C 2.617 178.411 175.800 -0.010 0.000 1.101 89 F CA 2.014 59.995 58.000 -0.031 0.000 1.436 89 F CB -1.943 37.071 39.000 0.023 0.000 1.074 89 F HN 0.935 nan 8.300 nan 0.000 0.553 90 T N -0.447 114.082 114.554 -0.041 0.000 2.770 90 T HA 0.167 4.517 4.350 0.000 0.000 0.258 90 T C 1.922 176.621 174.700 -0.002 0.000 1.039 90 T CA 2.503 64.596 62.100 -0.011 0.000 1.143 90 T CB -0.956 67.908 68.868 -0.007 0.000 0.866 90 T HN 0.606 nan 8.240 nan 0.000 0.428 91 E N 1.373 121.562 120.200 -0.017 0.000 2.274 91 E HA -0.045 4.305 4.350 0.000 0.000 0.194 91 E C 1.919 178.527 176.600 0.014 0.000 0.996 91 E CA 1.361 57.760 56.400 -0.001 0.000 0.840 91 E CB -0.824 28.873 29.700 -0.006 0.000 0.772 91 E HN 0.731 nan 8.360 nan 0.000 0.491 92 D N -0.166 120.246 120.400 0.020 0.000 2.097 92 D HA -0.148 4.492 4.640 0.000 0.000 0.195 92 D C 1.862 178.209 176.300 0.078 0.000 0.989 92 D CA 1.479 55.515 54.000 0.060 0.000 0.827 92 D CB -0.077 40.780 40.800 0.095 0.000 0.966 92 D HN 0.318 nan 8.370 nan 0.000 0.456 93 M N 0.147 119.792 119.600 0.074 0.000 2.254 93 M HA -0.017 4.463 4.480 0.000 0.000 0.265 93 M C 2.365 178.695 176.300 0.049 0.000 1.066 93 M CA 1.265 56.611 55.300 0.076 0.000 1.123 93 M CB -1.085 31.555 32.600 0.067 0.000 1.388 93 M HN 0.154 nan 8.290 nan 0.000 0.425 94 K N 0.431 120.851 120.400 0.034 0.000 2.296 94 K HA 0.015 4.335 4.320 0.000 0.000 0.200 94 K C 1.894 178.505 176.600 0.019 0.000 1.048 94 K CA 1.436 57.737 56.287 0.023 0.000 0.966 94 K CB -1.197 31.313 32.500 0.017 0.000 0.754 94 K HN 0.585 nan 8.250 nan 0.000 0.466 95 S N 0.039 115.752 115.700 0.021 0.000 2.561 95 S HA -0.041 4.429 4.470 0.000 0.000 0.225 95 S C 1.751 176.357 174.600 0.009 0.000 0.977 95 S CA 0.747 58.954 58.200 0.012 0.000 0.926 95 S CB -0.075 63.131 63.200 0.010 0.000 0.769 95 S HN 0.672 nan 8.310 nan 0.000 0.533 96 R N 0.077 120.589 120.500 0.020 0.000 2.476 96 R HA 0.404 4.744 4.340 0.000 0.000 0.276 96 R C 1.097 177.409 176.300 0.020 0.000 0.941 96 R CA 0.285 56.396 56.100 0.018 0.000 1.088 96 R CB 0.418 30.738 30.300 0.033 0.000 1.216 96 R HN 0.405 nan 8.270 nan 0.000 0.533 97 G N 1.818 110.630 108.800 0.021 0.000 2.171 97 G HA2 -0.265 3.695 3.960 0.000 0.000 0.238 97 G HA3 -0.265 3.695 3.960 0.000 0.000 0.238 97 G C -0.135 174.778 174.900 0.023 0.000 1.039 97 G CA -0.012 45.099 45.100 0.018 0.000 0.759 97 G HN 0.130 nan 8.290 nan 0.000 0.501 98 M N 0.283 119.901 119.600 0.030 0.000 2.530 98 M HA 0.444 4.924 4.480 0.000 0.000 0.307 98 M C 0.067 176.384 176.300 0.029 0.000 1.161 98 M CA -0.619 54.701 55.300 0.033 0.000 0.903 98 M CB 2.231 34.860 32.600 0.049 0.000 1.711 98 M HN 0.037 nan 8.290 nan 0.000 0.451 99 T N 3.986 118.554 114.554 0.023 0.000 2.737 99 T HA 0.371 4.721 4.350 0.000 0.000 0.296 99 T C -2.438 172.273 174.700 0.017 0.000 0.922 99 T CA -0.982 61.129 62.100 0.018 0.000 1.079 99 T CB 0.058 68.933 68.868 0.013 0.000 0.892 99 T HN 0.333 nan 8.240 nan 0.000 0.514 100 P HA 0.584 nan 4.420 nan 0.000 0.288 100 P C -0.313 176.990 177.300 0.005 0.000 1.267 100 P CA -0.345 62.763 63.100 0.014 0.000 0.815 100 P CB 1.637 33.346 31.700 0.016 0.000 0.989 101 G N 0.481 109.280 108.800 -0.002 0.000 2.684 101 G HA2 0.636 4.596 3.960 0.000 0.000 0.290 101 G HA3 0.636 4.596 3.960 0.000 0.000 0.290 101 G C -1.606 173.285 174.900 -0.016 0.000 1.425 101 G CA -0.784 44.312 45.100 -0.007 0.000 0.822 101 G HN 0.608 nan 8.290 nan 0.000 0.482 102 S N -2.210 113.480 115.700 -0.017 0.000 2.614 102 S HA 0.800 5.270 4.470 0.000 0.000 0.275 102 S C -0.444 174.140 174.600 -0.025 0.000 1.161 102 S CA -0.414 57.772 58.200 -0.024 0.000 0.969 102 S CB 1.575 64.766 63.200 -0.015 0.000 1.059 102 S HN 1.643 nan 8.310 nan 0.000 0.482 103 R N 0.854 121.336 120.500 -0.030 0.000 2.310 103 R HA 0.858 5.198 4.340 0.000 0.000 0.316 103 R C 0.099 176.382 176.300 -0.028 0.000 1.004 103 R CA -0.286 55.797 56.100 -0.028 0.000 0.900 103 R CB -0.101 30.183 30.300 -0.026 0.000 1.152 103 R HN 1.996 nan 8.270 nan 0.000 0.513 104 L N 2.170 123.377 121.223 -0.028 0.000 2.597 104 L HA 0.568 4.908 4.340 0.000 0.000 0.271 104 L C 1.941 178.803 176.870 -0.014 0.000 1.157 104 L CA 0.853 55.680 54.840 -0.022 0.000 0.928 104 L CB -0.982 41.057 42.059 -0.032 0.000 1.216 104 L HN 1.224 nan 8.230 nan 0.000 0.481 105 I N 1.210 121.773 120.570 -0.011 0.000 2.584 105 I HA 0.459 4.629 4.170 0.000 0.000 0.255 105 I C 1.080 177.199 176.117 0.003 0.000 1.145 105 I CA 1.681 62.976 61.300 -0.009 0.000 1.462 105 I CB -0.931 37.059 38.000 -0.017 0.000 1.102 105 I HN 1.123 nan 8.210 nan 0.000 0.433 106 D N -1.651 118.759 120.400 0.016 0.000 2.966 106 D HA 0.560 5.200 4.640 0.000 0.000 0.222 106 D C -1.419 174.937 176.300 0.093 0.000 1.292 106 D CA -0.420 53.599 54.000 0.031 0.000 0.907 106 D CB 0.990 41.789 40.800 -0.002 0.000 1.621 106 D HN 0.601 nan 8.370 nan 0.000 0.557 107 Y N 0.567 120.835 120.300 -0.054 0.000 2.429 107 Y HA 0.680 5.230 4.550 0.000 0.000 0.342 107 Y C 0.043 175.911 175.900 -0.053 0.000 1.004 107 Y CA -0.214 57.850 58.100 -0.060 0.000 1.075 107 Y CB 1.943 40.365 38.460 -0.064 0.000 1.214 107 Y HN 0.983 nan 8.280 nan 0.000 0.455 108 Q N 3.146 122.507 119.800 -0.732 0.000 2.320 108 Q HA 0.777 5.117 4.340 0.000 0.000 0.272 108 Q C -2.078 173.496 176.000 -0.711 0.000 1.023 108 Q CA -0.320 55.135 55.803 -0.580 0.000 0.855 108 Q CB 0.870 29.446 28.738 -0.269 0.000 1.367 108 Q HN 1.515 nan 8.270 nan 0.000 0.406 109 L N 0.689 121.613 121.223 -0.498 0.000 2.264 109 L HA 1.013 5.353 4.340 0.000 0.000 0.289 109 L C 0.537 177.311 176.870 -0.161 0.000 1.044 109 L CA -0.012 54.653 54.840 -0.292 0.000 0.807 109 L CB -0.101 41.849 42.059 -0.181 0.000 1.192 109 L HN 2.063 nan 8.230 nan 0.000 0.425 110 I N 0.810 121.316 120.570 -0.108 0.000 3.074 110 I HA 0.756 4.926 4.170 0.000 0.000 0.310 110 I C -0.129 175.976 176.117 -0.020 0.000 1.153 110 I CA -1.083 60.184 61.300 -0.056 0.000 0.993 110 I CB 1.513 39.485 38.000 -0.045 0.000 1.237 110 I HN 0.830 nan 8.210 nan 0.000 0.443 111 D N 2.454 122.848 120.400 -0.011 0.000 2.400 111 D HA 0.539 5.179 4.640 0.000 0.000 0.238 111 D C 0.523 176.829 176.300 0.010 0.000 1.157 111 D CA 1.629 55.629 54.000 -0.001 0.000 0.889 111 D CB 1.011 41.809 40.800 -0.004 0.000 1.199 111 D HN 1.177 nan 8.370 nan 0.000 0.436 112 S N 0.544 116.250 115.700 0.010 0.000 2.449 112 S HA 0.502 4.972 4.470 0.000 0.000 0.310 112 S C 0.125 174.721 174.600 -0.007 0.000 1.096 112 S CA -0.800 57.405 58.200 0.008 0.000 1.095 112 S CB 1.208 64.418 63.200 0.016 0.000 1.007 112 S HN 0.313 nan 8.310 nan 0.000 0.474 113 T N 0.616 115.158 114.554 -0.020 0.000 2.847 113 T HA 0.284 4.634 4.350 0.000 0.000 0.279 113 T C 1.513 176.193 174.700 -0.035 0.000 0.984 113 T CA 0.105 62.190 62.100 -0.026 0.000 0.988 113 T CB 0.484 69.334 68.868 -0.029 0.000 1.040 113 T HN 0.699 nan 8.240 nan 0.000 0.528 114 E N 1.589 121.770 120.200 -0.031 0.000 2.268 114 E HA -0.148 4.202 4.350 0.000 0.000 0.195 114 E C 1.220 177.790 176.600 -0.049 0.000 0.995 114 E CA 1.011 57.392 56.400 -0.033 0.000 0.836 114 E CB -0.094 29.592 29.700 -0.024 0.000 0.763 114 E HN 0.691 nan 8.360 nan 0.000 0.491 115 E N 1.080 121.246 120.200 -0.057 0.000 2.077 115 E HA -0.133 4.217 4.350 0.000 0.000 0.193 115 E C 2.529 179.058 176.600 -0.120 0.000 0.989 115 E CA 1.543 57.897 56.400 -0.077 0.000 0.800 115 E CB -0.757 28.901 29.700 -0.070 0.000 0.746 115 E HN 0.485 nan 8.360 nan 0.000 0.452 116 L N 0.697 121.844 121.223 -0.127 0.000 2.270 116 L HA 0.370 4.710 4.340 0.000 0.000 0.210 116 L C 2.525 179.316 176.870 -0.133 0.000 1.104 116 L CA 1.631 56.364 54.840 -0.178 0.000 0.804 116 L CB -1.402 40.551 42.059 -0.177 0.000 0.937 116 L HN 0.262 nan 8.230 nan 0.000 0.450 117 A N -0.647 122.125 122.820 -0.081 0.000 2.016 117 A HA 0.305 4.625 4.320 0.000 0.000 0.217 117 A C 2.693 180.247 177.584 -0.050 0.000 1.162 117 A CA 1.579 53.585 52.037 -0.051 0.000 0.662 117 A CB -0.611 18.372 19.000 -0.028 0.000 0.812 117 A HN 1.093 nan 8.150 nan 0.000 0.450 118 A N 0.257 123.040 122.820 -0.062 0.000 1.929 118 A HA -0.010 4.310 4.320 0.000 0.000 0.216 118 A C 2.033 179.583 177.584 -0.056 0.000 1.176 118 A CA 1.320 53.328 52.037 -0.049 0.000 0.628 118 A CB -0.556 18.414 19.000 -0.050 0.000 0.816 118 A HN 0.470 nan 8.150 nan 0.000 0.444 119 I N 0.111 120.614 120.570 -0.112 0.000 2.127 119 I HA -0.178 3.992 4.170 0.000 0.000 0.241 119 I C 0.865 176.933 176.117 -0.082 0.000 1.075 119 I CA 0.453 61.669 61.300 -0.139 0.000 1.334 119 I CB -0.415 37.387 38.000 -0.331 0.000 1.040 119 I HN 0.177 nan 8.210 nan 0.000 0.405 128 I N -0.012 120.580 120.570 0.037 0.000 3.576 128 I HA 0.777 4.948 4.170 0.000 0.000 0.231 128 I C 0.777 176.907 176.117 0.021 0.000 1.331 128 I CA 0.641 61.979 61.300 0.063 0.000 1.063 128 I CB -0.504 37.569 38.000 0.122 0.000 1.517 128 I HN 2.172 nan 8.210 nan 0.000 0.817 129 H N 1.273 120.364 119.070 0.035 0.000 3.042 129 H HA 0.789 5.345 4.556 0.000 0.000 0.345 129 H C -0.568 174.707 175.328 -0.089 0.000 1.052 129 H CA -0.318 55.710 56.048 -0.034 0.000 1.311 129 H CB 0.745 30.587 29.762 0.134 0.000 1.810 129 H HN 0.928 nan 8.280 nan 0.000 0.505 130 K N 2.910 123.182 120.400 -0.214 0.000 2.316 130 K HA 0.535 4.855 4.320 0.000 0.000 0.267 130 K C -1.102 175.451 176.600 -0.080 0.000 1.025 130 K CA -0.508 55.614 56.287 -0.275 0.000 0.896 130 K CB 0.302 32.641 32.500 -0.269 0.000 1.124 130 K HN 0.622 nan 8.250 nan 0.000 0.451 131 I N 3.632 124.182 120.570 -0.032 0.000 2.428 131 I HA 0.131 4.301 4.170 0.000 0.000 0.279 131 I C -0.234 175.881 176.117 -0.003 0.000 1.040 131 I CA -0.672 60.673 61.300 0.075 0.000 1.171 131 I CB 1.663 39.721 38.000 0.097 0.000 1.312 131 I HN 0.371 nan 8.210 nan 0.000 0.470 132 T N 5.470 120.022 114.554 -0.004 0.000 2.727 132 T HA 0.390 4.740 4.350 0.000 0.000 0.295 132 T C 0.172 174.862 174.700 -0.017 0.000 0.915 132 T CA -0.474 61.613 62.100 -0.022 0.000 1.066 132 T CB 0.091 68.944 68.868 -0.024 0.000 0.891 132 T HN 0.424 nan 8.240 nan 0.000 0.516 133 R N 2.168 122.650 120.500 -0.030 0.000 2.360 133 R HA 0.435 4.775 4.340 0.000 0.000 0.318 133 R C -0.712 175.553 176.300 -0.059 0.000 0.950 133 R CA -0.704 55.375 56.100 -0.034 0.000 0.837 133 R CB 1.441 31.727 30.300 -0.023 0.000 1.165 133 R HN 0.423 nan 8.270 nan 0.000 0.458 134 V N 4.330 124.209 119.914 -0.058 0.000 2.425 134 V HA 0.051 4.171 4.120 0.000 0.000 0.276 134 V C 0.675 176.719 176.094 -0.083 0.000 1.017 134 V CA 0.018 62.273 62.300 -0.076 0.000 1.062 134 V CB 0.204 31.992 31.823 -0.059 0.000 0.997 134 V HN 0.515 nan 8.190 nan 0.000 0.476 135 R N 5.098 125.523 120.500 -0.125 0.000 2.491 135 R HA 0.493 4.833 4.340 0.000 0.000 0.283 135 R C -0.850 175.391 176.300 -0.098 0.000 1.072 135 R CA 0.142 56.168 56.100 -0.122 0.000 1.048 135 R CB 0.270 30.445 30.300 -0.207 0.000 0.983 135 R HN 0.676 nan 8.270 nan 0.000 0.450 136 L N 2.687 123.875 121.223 -0.058 0.000 2.346 136 L HA 0.757 5.097 4.340 0.000 0.000 0.274 136 L C -0.611 176.249 176.870 -0.016 0.000 1.007 136 L CA -1.004 53.814 54.840 -0.037 0.000 0.818 136 L CB 2.314 44.358 42.059 -0.025 0.000 1.284 136 L HN 0.758 nan 8.230 nan 0.000 0.424 137 A N 1.933 124.751 122.820 -0.003 0.000 2.375 137 A HA 0.597 4.917 4.320 0.000 0.000 0.291 137 A C -0.337 177.257 177.584 0.017 0.000 1.160 137 A CA -0.528 51.520 52.037 0.018 0.000 0.747 137 A CB 0.489 19.515 19.000 0.042 0.000 1.170 137 A HN 0.776 nan 8.150 nan 0.000 0.458 138 N N 2.501 121.210 118.700 0.014 0.000 2.740 138 N HA -0.172 4.568 4.740 0.000 0.000 0.248 138 N C -0.181 175.332 175.510 0.006 0.000 1.062 138 N CA 1.662 54.719 53.050 0.012 0.000 0.704 138 N CB -0.988 37.509 38.487 0.016 0.000 0.968 138 N HN 0.839 nan 8.380 nan 0.000 0.547 139 D N -5.022 115.379 120.400 0.002 0.000 2.978 139 D HA -0.236 4.404 4.640 0.000 0.000 0.205 139 D C 0.605 176.902 176.300 -0.005 0.000 1.093 139 D CA 1.670 55.668 54.000 -0.003 0.000 1.006 139 D CB -1.817 38.982 40.800 -0.002 0.000 1.116 139 D HN 0.692 nan 8.370 nan 0.000 0.419 140 I N 0.064 120.633 120.570 -0.002 0.000 2.353 140 I HA 0.520 4.690 4.170 0.000 0.000 0.293 140 I C -2.108 174.002 176.117 -0.013 0.000 0.992 140 I CA -2.018 59.280 61.300 -0.003 0.000 1.268 140 I CB 0.199 38.203 38.000 0.005 0.000 1.387 140 I HN -0.315 nan 8.210 nan 0.000 0.478 141 P HA 0.192 nan 4.420 nan 0.000 0.265 141 P C 0.349 177.618 177.300 -0.051 0.000 1.187 141 P CA 0.329 63.403 63.100 -0.044 0.000 0.766 141 P CB 0.723 32.396 31.700 -0.045 0.000 0.820 142 M N 3.065 122.608 119.600 -0.095 0.000 2.564 142 M HA 0.470 4.950 4.480 0.000 0.000 0.254 142 M C -0.346 175.787 176.300 -0.279 0.000 1.299 142 M CA 0.611 55.842 55.300 -0.116 0.000 1.143 142 M CB 0.391 32.944 32.600 -0.078 0.000 1.427 142 M HN 0.328 nan 8.290 nan 0.000 0.538 143 A N 0.040 122.636 122.820 -0.374 0.000 2.599 143 A HA 0.644 4.964 4.320 0.000 0.000 0.294 143 A C -1.612 175.762 177.584 -0.351 0.000 1.055 143 A CA -0.740 50.956 52.037 -0.568 0.000 0.683 143 A CB 0.647 18.793 19.000 -1.422 0.000 1.278 143 A HN 0.226 nan 8.150 nan 0.000 0.412 144 I N 1.235 121.642 120.570 -0.271 0.000 2.336 144 I HA 0.490 4.660 4.170 0.000 0.000 0.292 144 I C 0.183 176.207 176.117 -0.156 0.000 0.991 144 I CA -0.113 61.087 61.300 -0.165 0.000 1.227 144 I CB 1.699 39.639 38.000 -0.101 0.000 1.366 144 I HN 0.775 nan 8.210 nan 0.000 0.466 145 E N 4.806 124.936 120.200 -0.116 0.000 2.199 145 E HA 0.488 4.838 4.350 0.000 0.000 0.269 145 E C -1.302 175.269 176.600 -0.048 0.000 0.899 145 E CA -0.582 55.775 56.400 -0.071 0.000 0.772 145 E CB 1.787 31.457 29.700 -0.050 0.000 1.155 145 E HN 0.503 nan 8.360 nan 0.000 0.408 146 S N 2.758 118.434 115.700 -0.041 0.000 2.530 146 S HA 0.398 4.868 4.470 0.000 0.000 0.322 146 S C -1.231 173.341 174.600 -0.046 0.000 1.085 146 S CA -0.572 57.597 58.200 -0.051 0.000 1.096 146 S CB 1.147 64.329 63.200 -0.030 0.000 0.988 146 S HN 0.388 nan 8.310 nan 0.000 0.466 147 S N 4.087 119.754 115.700 -0.055 0.000 2.498 147 S HA 0.348 4.818 4.470 0.000 0.000 0.324 147 S C -1.001 173.569 174.600 -0.051 0.000 1.071 147 S CA -0.538 57.647 58.200 -0.024 0.000 1.113 147 S CB 0.245 63.450 63.200 0.007 0.000 0.976 147 S HN 0.792 nan 8.310 nan 0.000 0.462 148 H N 2.471 121.550 119.070 0.016 0.000 2.742 148 H HA 0.416 4.972 4.556 0.000 0.000 0.302 148 H C -0.304 175.045 175.328 0.035 0.000 1.069 148 H CA 0.198 56.273 56.048 0.044 0.000 1.446 148 H CB 0.187 29.995 29.762 0.077 0.000 1.462 148 H HN 0.449 nan 8.280 nan 0.000 0.499 149 I N 6.294 126.944 120.570 0.132 0.000 2.517 149 I HA 0.233 4.403 4.170 0.000 0.000 0.280 149 I C -2.381 173.809 176.117 0.122 0.000 1.061 149 I CA -2.123 59.249 61.300 0.120 0.000 1.091 149 I CB 1.814 39.888 38.000 0.124 0.000 1.205 149 I HN 0.423 nan 8.210 nan 0.000 0.459 150 P HA -0.001 nan 4.420 nan 0.000 0.269 150 P C 1.283 178.645 177.300 0.103 0.000 1.211 150 P CA 0.220 63.376 63.100 0.094 0.000 0.781 150 P CB 0.399 32.145 31.700 0.078 0.000 0.877 151 F N 0.796 120.797 119.950 0.085 0.000 2.024 151 F HA -0.277 4.250 4.527 0.000 0.000 0.296 151 F C 2.536 178.405 175.800 0.114 0.000 1.137 151 F CA 2.805 60.858 58.000 0.087 0.000 1.200 151 F CB -2.059 36.981 39.000 0.067 0.000 0.954 151 F HN 0.446 nan 8.300 nan 0.000 0.497 152 E N 0.213 120.488 120.200 0.124 0.000 2.338 152 E HA 0.065 4.415 4.350 0.000 0.000 0.197 152 E C 1.735 178.494 176.600 0.266 0.000 1.007 152 E CA 1.253 57.757 56.400 0.172 0.000 0.849 152 E CB -0.857 28.912 29.700 0.115 0.000 0.774 152 E HN 0.676 nan 8.360 nan 0.000 0.506 153 L N -0.829 120.527 121.223 0.222 0.000 2.291 153 L HA 0.228 4.568 4.340 0.000 0.000 0.214 153 L C 2.494 179.584 176.870 0.367 0.000 1.120 153 L CA 1.657 56.657 54.840 0.266 0.000 0.799 153 L CB 0.109 42.285 42.059 0.194 0.000 0.925 153 L HN 0.437 nan 8.230 nan 0.000 0.446 154 A N -2.076 120.859 122.820 0.192 0.000 2.042 154 A HA 0.679 4.999 4.320 0.000 0.000 0.204 154 A C 1.321 178.635 177.584 -0.451 0.000 1.712 154 A CA 0.755 52.746 52.037 -0.076 0.000 0.890 154 A CB -0.342 18.685 19.000 0.046 0.000 1.176 154 A HN 0.354 nan 8.150 nan 0.000 0.573 155 G N -1.594 107.122 108.800 -0.140 0.000 2.516 155 G HA2 0.370 4.330 3.960 0.000 0.000 0.220 155 G HA3 0.370 4.330 3.960 0.000 0.000 0.220 155 G C 0.108 174.986 174.900 -0.036 0.000 1.165 155 G CA 0.590 45.623 45.100 -0.110 0.000 1.013 155 G HN 1.487 nan 8.290 nan 0.000 0.590 156 E N -0.768 119.411 120.200 -0.036 0.000 2.316 156 E HA 0.785 5.135 4.350 0.000 0.000 0.275 156 E C 0.408 176.961 176.600 -0.078 0.000 1.029 156 E CA 0.583 56.973 56.400 -0.018 0.000 0.871 156 E CB 0.754 30.449 29.700 -0.009 0.000 1.022 156 E HN 2.363 nan 8.360 nan 0.000 0.418 157 L N 2.101 123.207 121.223 -0.194 0.000 2.362 157 L HA 0.838 5.178 4.340 0.000 0.000 0.275 157 L C -0.173 176.265 176.870 -0.720 0.000 0.998 157 L CA -1.062 53.471 54.840 -0.512 0.000 0.820 157 L CB 1.417 43.106 42.059 -0.616 0.000 1.270 157 L HN 0.756 nan 8.230 nan 0.000 0.415 158 N N 1.246 119.274 118.700 -1.119 0.000 2.471 158 N HA 0.631 5.371 4.740 0.000 0.000 0.288 158 N C 1.102 176.326 175.510 -0.477 0.000 1.220 158 N CA 0.371 52.999 53.050 -0.704 0.000 0.893 158 N CB 2.045 40.159 38.487 -0.623 0.000 1.256 158 N HN 0.775 nan 8.380 nan 0.000 0.534 159 E N -0.394 119.649 120.200 -0.261 0.000 2.265 159 E HA -0.092 4.258 4.350 0.000 0.000 0.196 159 E C 1.522 178.062 176.600 -0.099 0.000 0.996 159 E CA 1.835 58.141 56.400 -0.156 0.000 0.832 159 E CB -0.833 28.809 29.700 -0.097 0.000 0.756 159 E HN 0.600 nan 8.360 nan 0.000 0.491 160 S N -0.328 115.332 115.700 -0.068 0.000 2.406 160 S HA -0.068 4.402 4.470 0.000 0.000 0.228 160 S C 1.808 176.435 174.600 0.046 0.000 1.020 160 S CA 0.724 58.931 58.200 0.012 0.000 0.965 160 S CB -0.339 62.895 63.200 0.057 0.000 0.798 160 S HN 0.808 nan 8.310 nan 0.000 0.488 161 H N -0.557 118.381 119.070 -0.220 0.000 2.389 161 H HA -0.078 4.478 4.556 0.000 0.000 0.299 161 H C 2.298 177.490 175.328 -0.227 0.000 1.081 161 H CA 1.459 57.314 56.048 -0.322 0.000 1.345 161 H CB -0.276 29.237 29.762 -0.414 0.000 1.393 161 H HN 0.585 nan 8.280 nan 0.000 0.520 162 F N 1.421 121.341 119.950 -0.051 0.000 2.502 162 F HA -0.028 4.499 4.527 0.000 0.000 0.298 162 F C 2.602 178.381 175.800 -0.036 0.000 1.111 162 F CA 1.219 59.185 58.000 -0.057 0.000 1.445 162 F CB -1.579 37.370 39.000 -0.084 0.000 1.081 162 F HN 0.404 nan 8.300 nan 0.000 0.558 163 Q N 0.550 120.329 119.800 -0.035 0.000 2.297 163 Q HA 0.204 4.544 4.340 0.000 0.000 0.204 163 Q C 1.495 177.485 176.000 -0.016 0.000 0.962 163 Q CA 1.448 57.236 55.803 -0.025 0.000 0.879 163 Q CB -0.908 27.816 28.738 -0.023 0.000 0.947 163 Q HN 0.995 nan 8.270 nan 0.000 0.462 164 S N -2.056 113.633 115.700 -0.019 0.000 2.894 164 S HA 0.640 5.110 4.470 0.000 0.000 0.298 164 S C 0.258 174.871 174.600 0.022 0.000 1.054 164 S CA 0.053 58.252 58.200 -0.002 0.000 0.903 164 S CB 0.989 64.185 63.200 -0.007 0.000 1.356 164 S HN 0.460 nan 8.310 nan 0.000 0.626 165 S N -0.730 115.001 115.700 0.051 0.000 2.548 165 S HA 0.512 4.982 4.470 0.000 0.000 0.277 165 S C 1.129 175.820 174.600 0.151 0.000 1.315 165 S CA -0.144 58.121 58.200 0.109 0.000 1.050 165 S CB -0.031 63.243 63.200 0.123 0.000 0.918 165 S HN 1.169 nan 8.310 nan 0.000 0.497 166 I N 4.929 125.629 120.570 0.217 0.000 2.585 166 I HA 0.150 4.321 4.170 0.000 0.000 0.254 166 I C 1.824 178.120 176.117 0.298 0.000 1.129 166 I CA 0.860 62.302 61.300 0.236 0.000 1.455 166 I CB -1.968 36.156 38.000 0.207 0.000 1.111 166 I HN 1.005 nan 8.210 nan 0.000 0.433 167 Y N 1.802 122.214 120.300 0.187 0.000 2.081 167 Y HA -0.316 4.234 4.550 0.000 0.000 0.280 167 Y C 2.947 178.908 175.900 0.102 0.000 1.163 167 Y CA 2.638 60.855 58.100 0.196 0.000 1.135 167 Y CB -0.927 37.641 38.460 0.180 0.000 0.970 167 Y HN 0.508 nan 8.280 nan 0.000 0.498 168 D N -1.418 119.148 120.400 0.276 0.000 2.123 168 D HA -0.252 4.388 4.640 0.000 0.000 0.196 168 D C 1.933 178.313 176.300 0.134 0.000 0.992 168 D CA 1.757 55.854 54.000 0.162 0.000 0.833 168 D CB -1.003 39.878 40.800 0.134 0.000 0.954 168 D HN 0.619 nan 8.370 nan 0.000 0.455 169 H N -0.524 118.575 119.070 0.048 0.000 2.395 169 H HA -0.002 4.554 4.556 0.000 0.000 0.299 169 H C 2.753 178.105 175.328 0.040 0.000 1.070 169 H CA 1.686 57.740 56.048 0.011 0.000 1.356 169 H CB 0.011 29.753 29.762 -0.032 0.000 1.401 169 H HN 0.436 nan 8.280 nan 0.000 0.524 170 I N 1.310 121.914 120.570 0.056 0.000 2.226 170 I HA -0.192 3.978 4.170 0.000 0.000 0.245 170 I C 2.283 178.316 176.117 -0.140 0.000 1.100 170 I CA 1.851 63.136 61.300 -0.025 0.000 1.374 170 I CB -0.983 36.978 38.000 -0.066 0.000 1.057 170 I HN 0.352 nan 8.210 nan 0.000 0.413 171 E N 0.629 120.738 120.200 -0.152 0.000 2.118 171 E HA -0.269 4.081 4.350 0.000 0.000 0.195 171 E C 2.566 179.104 176.600 -0.105 0.000 0.992 171 E CA 2.070 58.388 56.400 -0.137 0.000 0.804 171 E CB -0.280 29.379 29.700 -0.069 0.000 0.741 171 E HN 0.826 nan 8.360 nan 0.000 0.458 172 R N 0.404 120.849 120.500 -0.093 0.000 2.119 172 R HA -0.109 4.231 4.340 0.000 0.000 0.222 172 R C 1.809 178.038 176.300 -0.118 0.000 1.088 172 R CA 1.475 57.515 56.100 -0.101 0.000 0.984 172 R CB -1.055 29.189 30.300 -0.094 0.000 0.884 172 R HN 0.324 nan 8.270 nan 0.000 0.447 173 Y N 1.207 121.329 120.300 -0.296 0.000 2.259 173 Y HA 0.130 4.680 4.550 0.000 0.000 0.285 173 Y C 1.949 177.757 175.900 -0.154 0.000 1.130 173 Y CA 1.139 59.087 58.100 -0.254 0.000 1.144 173 Y CB 0.160 38.417 38.460 -0.338 0.000 1.093 173 Y HN 0.239 nan 8.280 nan 0.000 0.507 174 N N 1.000 119.512 118.700 -0.313 0.000 2.348 174 N HA -0.165 4.575 4.740 0.000 0.000 0.185 174 N C 1.057 176.405 175.510 -0.269 0.000 1.019 174 N CA 1.759 54.597 53.050 -0.352 0.000 0.880 174 N CB -0.368 38.014 38.487 -0.174 0.000 0.965 174 N HN 0.622 nan 8.380 nan 0.000 0.437 175 S N -0.349 115.223 115.700 -0.215 0.000 3.450 175 S HA -0.149 4.321 4.470 0.000 0.000 0.288 175 S C 0.160 174.681 174.600 -0.131 0.000 1.256 175 S CA 0.900 59.004 58.200 -0.160 0.000 0.910 175 S CB -2.134 60.973 63.200 -0.154 0.000 1.090 175 S HN 0.273 nan 8.310 nan 0.000 0.630 176 I N 0.235 120.714 120.570 -0.152 0.000 3.067 176 I HA 0.791 4.961 4.170 0.000 0.000 0.312 176 I C -2.274 173.763 176.117 -0.133 0.000 1.073 176 I CA -2.620 58.602 61.300 -0.130 0.000 1.016 176 I CB 1.240 39.160 38.000 -0.134 0.000 1.227 176 I HN 0.003 nan 8.210 nan 0.000 0.456 177 P HA 0.486 nan 4.420 nan 0.000 0.279 177 P C -0.987 176.273 177.300 -0.067 0.000 1.276 177 P CA -0.245 62.821 63.100 -0.057 0.000 0.801 177 P CB 1.232 32.923 31.700 -0.015 0.000 1.127 178 I N 0.171 120.743 120.570 0.003 0.000 2.569 178 I HA 0.232 4.402 4.170 0.000 0.000 0.296 178 I C 1.036 177.240 176.117 0.145 0.000 1.028 178 I CA -0.149 61.202 61.300 0.085 0.000 1.082 178 I CB 2.172 40.267 38.000 0.159 0.000 1.264 178 I HN 0.433 nan 8.210 nan 0.000 0.429 179 S N 2.759 118.571 115.700 0.186 0.000 3.448 179 S HA 0.441 4.911 4.470 0.000 0.000 0.254 179 S C 0.630 175.326 174.600 0.160 0.000 1.102 179 S CA -0.107 58.182 58.200 0.150 0.000 0.797 179 S CB 0.296 63.561 63.200 0.109 0.000 0.891 179 S HN 0.668 nan 8.310 nan 0.000 0.474 180 R N 0.834 121.452 120.500 0.197 0.000 2.888 180 R HA 0.960 5.300 4.340 0.000 0.000 0.266 180 R C -0.780 175.694 176.300 0.290 0.000 1.020 180 R CA -0.791 55.417 56.100 0.179 0.000 0.963 180 R CB 0.756 31.096 30.300 0.066 0.000 1.197 180 R HN 1.400 nan 8.270 nan 0.000 0.481 181 A N 1.174 124.131 122.820 0.229 0.000 2.459 181 A HA 0.610 4.930 4.320 0.000 0.000 0.296 181 A C -0.905 176.787 177.584 0.179 0.000 1.039 181 A CA -0.679 51.511 52.037 0.255 0.000 0.698 181 A CB 1.400 20.526 19.000 0.209 0.000 1.261 181 A HN 0.730 nan 8.150 nan 0.000 0.405 182 K N 1.789 122.319 120.400 0.216 0.000 2.234 182 K HA 0.474 4.794 4.320 0.000 0.000 0.282 182 K C -0.506 176.145 176.600 0.085 0.000 1.039 182 K CA -0.087 56.279 56.287 0.132 0.000 0.928 182 K CB 0.826 33.419 32.500 0.155 0.000 1.039 182 K HN 0.806 nan 8.250 nan 0.000 0.470 183 Q N 2.942 122.761 119.800 0.031 0.000 2.331 183 Q HA 0.170 4.510 4.340 0.000 0.000 0.272 183 Q C -1.909 174.052 176.000 -0.066 0.000 1.062 183 Q CA -0.732 55.059 55.803 -0.020 0.000 0.806 183 Q CB 1.871 30.584 28.738 -0.041 0.000 1.312 183 Q HN 0.718 nan 8.270 nan 0.000 0.431 184 E N 5.006 125.161 120.200 -0.075 0.000 2.218 184 E HA 0.489 4.839 4.350 0.000 0.000 0.263 184 E C -1.550 174.978 176.600 -0.121 0.000 0.879 184 E CA -0.653 55.697 56.400 -0.083 0.000 0.762 184 E CB 1.189 30.870 29.700 -0.031 0.000 1.166 184 E HN 0.511 nan 8.360 nan 0.000 0.415 185 L N 3.413 124.537 121.223 -0.163 0.000 2.307 185 L HA 0.595 4.935 4.340 0.000 0.000 0.284 185 L C -0.196 176.618 176.870 -0.094 0.000 1.023 185 L CA -0.793 53.943 54.840 -0.173 0.000 0.810 185 L CB 1.665 43.538 42.059 -0.308 0.000 1.231 185 L HN 0.751 nan 8.230 nan 0.000 0.423 186 E N 4.796 124.962 120.200 -0.056 0.000 2.343 186 E HA 0.491 4.841 4.350 0.000 0.000 0.278 186 E C -2.763 173.834 176.600 -0.005 0.000 0.910 186 E CA -1.733 54.651 56.400 -0.026 0.000 0.757 186 E CB 3.524 33.215 29.700 -0.016 0.000 1.218 186 E HN 0.233 nan 8.360 nan 0.000 0.435 187 P HA 0.274 nan 4.420 nan 0.000 0.282 187 P C -0.981 176.330 177.300 0.018 0.000 1.259 187 P CA -0.396 62.714 63.100 0.017 0.000 0.826 187 P CB 1.844 33.554 31.700 0.016 0.000 1.064 188 S N -0.303 115.412 115.700 0.025 0.000 2.672 188 S HA 0.726 5.196 4.470 0.000 0.000 0.271 188 S C -1.773 172.841 174.600 0.023 0.000 1.171 188 S CA -0.631 57.582 58.200 0.021 0.000 0.817 188 S CB 0.821 64.033 63.200 0.020 0.000 1.150 188 S HN 0.569 nan 8.310 nan 0.000 0.478 189 A N 1.187 124.018 122.820 0.018 0.000 2.303 189 A HA 0.829 5.149 4.320 0.000 0.000 0.320 189 A C 0.181 177.774 177.584 0.014 0.000 1.192 189 A CA -0.119 51.928 52.037 0.017 0.000 0.821 189 A CB 0.662 19.670 19.000 0.013 0.000 1.188 189 A HN 1.427 nan 8.150 nan 0.000 0.492 190 A N 2.635 125.464 122.820 0.015 0.000 2.540 190 A HA 0.491 4.811 4.320 0.000 0.000 0.239 190 A C 1.085 178.673 177.584 0.006 0.000 1.061 190 A CA 0.673 52.716 52.037 0.009 0.000 0.758 190 A CB -0.489 18.516 19.000 0.008 0.000 0.991 190 A HN 1.405 nan 8.150 nan 0.000 0.502 191 T N 0.599 115.155 114.554 0.003 0.000 2.732 191 T HA 0.307 4.657 4.350 0.000 0.000 0.287 191 T C 1.463 176.163 174.700 -0.000 0.000 0.993 191 T CA 0.236 62.337 62.100 0.002 0.000 0.966 191 T CB 0.141 69.009 68.868 0.001 0.000 1.047 191 T HN 0.571 nan 8.240 nan 0.000 0.527 192 T N 1.540 116.093 114.554 -0.001 0.000 2.580 192 T HA -0.152 4.198 4.350 0.000 0.000 0.265 192 T C 1.975 176.673 174.700 -0.004 0.000 1.063 192 T CA 1.852 63.950 62.100 -0.002 0.000 1.170 192 T CB -0.464 68.403 68.868 -0.002 0.000 0.863 192 T HN 0.852 nan 8.240 nan 0.000 0.418 193 E N 1.536 121.733 120.200 -0.006 0.000 2.274 193 E HA -0.101 4.250 4.350 0.000 0.000 0.194 193 E C 1.866 178.459 176.600 -0.012 0.000 0.996 193 E CA 0.837 57.232 56.400 -0.008 0.000 0.840 193 E CB -0.352 29.343 29.700 -0.008 0.000 0.772 193 E HN 0.603 nan 8.360 nan 0.000 0.491 194 E N 1.297 121.490 120.200 -0.011 0.000 2.028 194 E HA -0.060 4.290 4.350 0.000 0.000 0.191 194 E C 2.155 178.746 176.600 -0.016 0.000 0.988 194 E CA 1.140 57.531 56.400 -0.016 0.000 0.799 194 E CB -0.130 29.563 29.700 -0.012 0.000 0.755 194 E HN 0.343 nan 8.360 nan 0.000 0.447 195 A N 1.334 124.149 122.820 -0.009 0.000 1.972 195 A HA -0.215 4.105 4.320 0.000 0.000 0.219 195 A C 1.768 179.347 177.584 -0.008 0.000 1.169 195 A CA 1.521 53.554 52.037 -0.006 0.000 0.635 195 A CB -0.684 18.316 19.000 -0.001 0.000 0.810 195 A HN 0.219 nan 8.150 nan 0.000 0.446 196 N N -0.318 118.377 118.700 -0.009 0.000 2.120 196 N HA -0.151 4.589 4.740 0.000 0.000 0.188 196 N C 1.748 177.250 175.510 -0.013 0.000 1.024 196 N CA 1.635 54.680 53.050 -0.009 0.000 0.852 196 N CB -0.317 38.165 38.487 -0.008 0.000 1.003 196 N HN 0.720 nan 8.380 nan 0.000 0.424 197 I N -1.194 119.365 120.570 -0.017 0.000 2.406 197 I HA -0.058 4.112 4.170 0.000 0.000 0.249 197 I C 1.749 177.850 176.117 -0.026 0.000 1.122 197 I CA 1.183 62.470 61.300 -0.022 0.000 1.431 197 I CB -0.425 37.559 38.000 -0.027 0.000 1.087 197 I HN 0.006 nan 8.210 nan 0.000 0.424 198 L N 1.496 122.702 121.223 -0.028 0.000 2.362 198 L HA 0.092 4.432 4.340 0.000 0.000 0.219 198 L C 1.734 178.593 176.870 -0.018 0.000 1.134 198 L CA 1.054 55.875 54.840 -0.031 0.000 0.807 198 L CB -0.860 41.179 42.059 -0.033 0.000 0.927 198 L HN 0.745 nan 8.230 nan 0.000 0.447 199 G N 0.917 109.710 108.800 -0.012 0.000 2.137 199 G HA2 -0.265 3.695 3.960 0.000 0.000 0.237 199 G HA3 -0.265 3.695 3.960 0.000 0.000 0.237 199 G C 0.165 175.066 174.900 0.000 0.000 1.002 199 G CA 0.440 45.536 45.100 -0.005 0.000 0.702 199 G HN 0.461 nan 8.290 nan 0.000 0.515 200 I N -4.311 116.260 120.570 0.001 0.000 3.067 200 I HA 0.975 5.145 4.170 0.000 0.000 0.312 200 I C 0.319 176.439 176.117 0.005 0.000 1.073 200 I CA -0.959 60.345 61.300 0.006 0.000 1.016 200 I CB 1.201 39.208 38.000 0.011 0.000 1.227 200 I HN 0.346 nan 8.210 nan 0.000 0.456 201 Q N 2.255 122.060 119.800 0.008 0.000 2.340 201 Q HA 0.263 4.603 4.340 0.000 0.000 0.249 201 Q C -0.026 175.978 176.000 0.006 0.000 0.957 201 Q CA -0.539 55.267 55.803 0.006 0.000 0.882 201 Q CB 0.435 29.177 28.738 0.007 0.000 1.235 201 Q HN 0.688 nan 8.270 nan 0.000 0.439 202 K N 0.092 120.494 120.400 0.005 0.000 2.484 202 K HA 0.245 4.565 4.320 0.000 0.000 0.280 202 K C 0.987 177.591 176.600 0.007 0.000 1.013 202 K CA 1.475 57.764 56.287 0.004 0.000 1.029 202 K CB -0.386 32.116 32.500 0.003 0.000 0.902 202 K HN 1.451 nan 8.250 nan 0.000 0.481 203 G N 1.937 110.742 108.800 0.008 0.000 2.176 203 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 203 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 203 G C 0.178 175.086 174.900 0.013 0.000 0.979 203 G CA 0.166 45.272 45.100 0.010 0.000 0.641 203 G HN 0.936 nan 8.290 nan 0.000 0.530 204 A N 0.552 123.381 122.820 0.015 0.000 2.448 204 A HA 0.619 4.939 4.320 0.000 0.000 0.239 204 A C -1.568 176.032 177.584 0.026 0.000 1.080 204 A CA -0.390 51.658 52.037 0.020 0.000 0.779 204 A CB 0.105 19.117 19.000 0.020 0.000 1.026 204 A HN 0.196 nan 8.150 nan 0.000 0.499 205 P HA 0.316 nan 4.420 nan 0.000 0.271 205 P C -0.604 176.728 177.300 0.054 0.000 1.220 205 P CA 0.094 63.218 63.100 0.039 0.000 0.768 205 P CB 0.719 32.443 31.700 0.041 0.000 0.848 206 V N 1.541 121.489 119.914 0.056 0.000 3.040 206 V HA 0.635 4.755 4.120 0.000 0.000 0.312 206 V C -0.950 175.196 176.094 0.086 0.000 1.115 206 V CA -1.283 61.062 62.300 0.076 0.000 0.998 206 V CB 2.212 34.068 31.823 0.056 0.000 1.042 206 V HN 0.216 nan 8.190 nan 0.000 0.433 207 L N 3.032 124.333 121.223 0.129 0.000 2.294 207 L HA 0.630 4.970 4.340 0.000 0.000 0.283 207 L C -0.750 176.182 176.870 0.104 0.000 1.015 207 L CA -0.448 54.461 54.840 0.113 0.000 0.831 207 L CB 0.975 43.128 42.059 0.157 0.000 1.217 207 L HN 0.695 nan 8.230 nan 0.000 0.420 208 L N 6.808 128.062 121.223 0.052 0.000 2.369 208 L HA 0.304 4.644 4.340 0.000 0.000 0.279 208 L C -0.107 176.768 176.870 0.008 0.000 1.108 208 L CA 0.661 55.523 54.840 0.037 0.000 0.852 208 L CB 0.216 42.285 42.059 0.017 0.000 1.169 208 L HN 0.461 nan 8.230 nan 0.000 0.452 209 I N 4.377 124.964 120.570 0.028 0.000 2.355 209 I HA 0.322 4.492 4.170 0.000 0.000 0.288 209 I C 0.124 176.225 176.117 -0.026 0.000 0.999 209 I CA -0.643 60.641 61.300 -0.026 0.000 1.163 209 I CB 1.312 39.285 38.000 -0.046 0.000 1.316 209 I HN 0.509 nan 8.210 nan 0.000 0.454 210 K N 7.451 127.822 120.400 -0.048 0.000 2.307 210 K HA 0.529 4.849 4.320 0.000 0.000 0.263 210 K C -0.875 175.698 176.600 -0.044 0.000 0.973 210 K CA -0.698 55.554 56.287 -0.058 0.000 0.846 210 K CB 1.571 34.067 32.500 -0.007 0.000 1.100 210 K HN 0.571 nan 8.250 nan 0.000 0.438 211 R N 2.645 123.097 120.500 -0.080 0.000 2.502 211 R HA 0.291 4.631 4.340 0.000 0.000 0.300 211 R C -1.403 174.877 176.300 -0.035 0.000 0.984 211 R CA -0.396 55.687 56.100 -0.028 0.000 0.882 211 R CB 1.880 32.176 30.300 -0.006 0.000 1.180 211 R HN 0.523 nan 8.270 nan 0.000 0.444 212 T N 3.145 117.713 114.554 0.024 0.000 2.758 212 T HA 0.279 4.629 4.350 0.000 0.000 0.285 212 T C -0.282 174.294 174.700 -0.206 0.000 0.981 212 T CA -0.513 61.542 62.100 -0.074 0.000 0.965 212 T CB 1.413 70.287 68.868 0.010 0.000 0.927 212 T HN 0.648 nan 8.240 nan 0.000 0.448 213 T N 1.483 115.728 114.554 -0.515 0.000 2.823 213 T HA 0.733 5.083 4.350 0.000 0.000 0.279 213 T C -1.018 173.330 174.700 -0.587 0.000 0.998 213 T CA -0.661 61.147 62.100 -0.487 0.000 0.994 213 T CB 0.758 69.169 68.868 -0.762 0.000 0.960 213 T HN 0.446 nan 8.240 nan 0.000 0.448 214 Y N 1.313 121.725 120.300 0.187 0.000 2.630 214 Y HA 0.677 5.227 4.550 0.000 0.000 0.337 214 Y C -0.049 176.089 175.900 0.398 0.000 1.051 214 Y CA -1.576 56.713 58.100 0.315 0.000 1.121 214 Y CB 1.226 39.779 38.460 0.155 0.000 1.299 214 Y HN 0.413 nan 8.280 nan 0.000 0.498 215 L N 0.330 121.793 121.223 0.400 0.000 2.397 215 L HA 0.387 4.727 4.340 0.000 0.000 0.266 215 L C 1.542 178.492 176.870 0.134 0.000 1.040 215 L CA -0.461 54.470 54.840 0.152 0.000 0.800 215 L CB 0.235 42.304 42.059 0.017 0.000 1.324 215 L HN 0.897 nan 8.230 nan 0.000 0.469 216 Q N 0.194 120.025 119.800 0.053 0.000 2.291 216 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 216 Q C 1.529 177.555 176.000 0.043 0.000 0.976 216 Q CA 1.754 57.584 55.803 0.045 0.000 0.875 216 Q CB -1.699 27.052 28.738 0.022 0.000 0.927 216 Q HN 0.869 nan 8.270 nan 0.000 0.450 217 N N -0.405 118.322 118.700 0.046 0.000 2.515 217 N HA 0.305 5.046 4.740 0.000 0.000 0.185 217 N C 1.994 177.546 175.510 0.070 0.000 1.109 217 N CA 1.260 54.338 53.050 0.046 0.000 0.903 217 N CB -0.280 38.225 38.487 0.031 0.000 0.969 217 N HN 1.531 nan 8.380 nan 0.000 0.450 218 G N -2.832 106.034 108.800 0.109 0.000 2.199 218 G HA2 0.075 4.035 3.960 0.000 0.000 0.254 218 G HA3 0.075 4.035 3.960 0.000 0.000 0.254 218 G C 0.680 175.733 174.900 0.256 0.000 0.982 218 G CA 1.146 46.315 45.100 0.115 0.000 0.632 218 G HN 1.427 nan 8.290 nan 0.000 0.529 219 T N -0.160 114.534 114.554 0.234 0.000 2.918 219 T HA 0.794 5.144 4.350 0.000 0.000 0.302 219 T C 0.489 175.377 174.700 0.313 0.000 1.045 219 T CA 1.119 63.361 62.100 0.236 0.000 1.114 219 T CB 0.746 69.696 68.868 0.138 0.000 0.965 219 T HN 1.833 nan 8.240 nan 0.000 0.540 220 A N 1.743 124.643 122.820 0.133 0.000 2.292 220 A HA 0.662 4.982 4.320 0.000 0.000 0.319 220 A C 0.370 177.936 177.584 -0.030 0.000 1.206 220 A CA -0.636 51.276 52.037 -0.209 0.000 0.835 220 A CB -0.012 18.677 19.000 -0.519 0.000 1.164 220 A HN 1.174 nan 8.150 nan 0.000 0.505 221 F N -0.062 119.776 119.950 -0.186 0.000 2.704 221 F HA 0.688 5.215 4.527 0.000 0.000 0.304 221 F C 0.433 176.180 175.800 -0.089 0.000 1.094 221 F CA 0.536 58.474 58.000 -0.104 0.000 1.275 221 F CB 0.139 39.083 39.000 -0.092 0.000 1.073 221 F HN 0.650 nan 8.300 nan 0.000 0.586 222 E N 0.339 120.192 120.200 -0.578 0.000 2.422 222 E HA 0.381 4.731 4.350 0.000 0.000 0.289 222 E C -2.052 174.386 176.600 -0.270 0.000 0.985 222 E CA -0.790 55.372 56.400 -0.397 0.000 0.812 222 E CB 0.123 29.499 29.700 -0.539 0.000 1.226 222 E HN 0.492 nan 8.360 nan 0.000 0.419 223 H N 0.797 119.772 119.070 -0.158 0.000 2.718 223 H HA 0.750 5.306 4.556 0.000 0.000 0.295 223 H C -0.469 174.861 175.328 0.004 0.000 1.051 223 H CA 0.222 56.210 56.048 -0.099 0.000 1.260 223 H CB 0.925 30.635 29.762 -0.087 0.000 1.403 223 H HN 0.855 nan 8.280 nan 0.000 0.488 224 A N 4.106 126.712 122.820 -0.356 0.000 2.276 224 A HA 0.686 5.006 4.320 0.000 0.000 0.316 224 A C -0.255 177.136 177.584 -0.322 0.000 1.229 224 A CA -0.415 51.475 52.037 -0.245 0.000 0.851 224 A CB 0.058 19.010 19.000 -0.079 0.000 1.165 224 A HN 0.874 nan 8.150 nan 0.000 0.513 225 K N 1.469 121.737 120.400 -0.221 0.000 2.240 225 K HA 0.705 5.025 4.320 0.000 0.000 0.271 225 K C -0.376 176.199 176.600 -0.041 0.000 1.018 225 K CA -0.415 55.799 56.287 -0.121 0.000 0.874 225 K CB 1.059 33.521 32.500 -0.065 0.000 1.098 225 K HN 0.824 nan 8.250 nan 0.000 0.458 226 S N 0.313 116.016 115.700 0.005 0.000 2.526 226 S HA 0.679 5.149 4.470 0.000 0.000 0.293 226 S C -0.935 173.712 174.600 0.079 0.000 1.092 226 S CA -0.753 57.479 58.200 0.053 0.000 0.980 226 S CB 1.925 65.253 63.200 0.214 0.000 1.048 226 S HN 0.471 nan 8.310 nan 0.000 0.483 227 V N 3.301 123.215 119.914 0.000 0.000 2.349 227 V HA 0.367 4.488 4.120 0.000 0.000 0.284 227 V C -1.580 174.481 176.094 -0.056 0.000 1.014 227 V CA -0.502 61.809 62.300 0.017 0.000 0.826 227 V CB 0.424 32.238 31.823 -0.015 0.000 1.009 227 V HN 0.876 nan 8.190 nan 0.000 0.431 228 Y N 4.599 124.861 120.300 -0.064 0.000 2.328 228 Y HA 0.481 5.031 4.550 0.000 0.000 0.337 228 Y C 1.131 177.037 175.900 0.009 0.000 1.008 228 Y CA -0.824 57.226 58.100 -0.083 0.000 1.129 228 Y CB 1.276 39.617 38.460 -0.197 0.000 1.185 228 Y HN 0.613 nan 8.280 nan 0.000 0.476 229 R N 1.500 122.064 120.500 0.106 0.000 2.522 229 R HA 0.167 4.507 4.340 0.000 0.000 0.284 229 R C 0.896 177.300 176.300 0.174 0.000 1.032 229 R CA 0.441 56.605 56.100 0.107 0.000 1.049 229 R CB 0.432 30.766 30.300 0.057 0.000 0.956 229 R HN 0.915 nan 8.270 nan 0.000 0.422 230 G N 2.792 111.671 108.800 0.132 0.000 2.408 230 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 230 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 230 G C 0.742 175.709 174.900 0.112 0.000 1.150 230 G CA 0.759 45.937 45.100 0.129 0.000 0.776 230 G HN 0.874 nan 8.290 nan 0.000 0.542 231 D N 0.309 120.761 120.400 0.088 0.000 2.218 231 D HA -0.070 4.570 4.640 0.000 0.000 0.204 231 D C 2.214 178.563 176.300 0.082 0.000 0.976 231 D CA 0.725 54.767 54.000 0.069 0.000 0.853 231 D CB -0.269 40.562 40.800 0.051 0.000 0.939 231 D HN 0.363 nan 8.370 nan 0.000 0.481 232 R N -2.101 118.473 120.500 0.123 0.000 2.307 232 R HA 0.170 4.510 4.340 0.000 0.000 0.200 232 R C -0.405 176.025 176.300 0.218 0.000 0.893 232 R CA -0.153 56.032 56.100 0.143 0.000 1.042 232 R CB 0.593 30.975 30.300 0.137 0.000 1.059 232 R HN 0.185 nan 8.270 nan 0.000 0.530 233 Y N 1.293 121.652 120.300 0.098 0.000 2.329 233 Y HA 0.212 4.762 4.550 0.000 0.000 0.328 233 Y C -0.731 175.219 175.900 0.084 0.000 0.992 233 Y CA -0.960 57.209 58.100 0.115 0.000 1.151 233 Y CB 1.612 40.207 38.460 0.225 0.000 1.150 233 Y HN -0.145 nan 8.280 nan 0.000 0.450 234 T N 4.075 118.377 114.554 -0.420 0.000 2.807 234 T HA 0.417 4.767 4.350 0.000 0.000 0.279 234 T C -0.990 173.347 174.700 -0.605 0.000 0.993 234 T CA -0.586 61.314 62.100 -0.334 0.000 0.970 234 T CB 0.636 69.408 68.868 -0.161 0.000 0.950 234 T HN 0.503 nan 8.240 nan 0.000 0.441 235 F N 4.789 124.454 119.950 -0.476 0.000 2.438 235 F HA 0.606 5.133 4.527 0.000 0.000 0.356 235 F C -0.941 174.749 175.800 -0.184 0.000 1.099 235 F CA -0.466 57.333 58.000 -0.334 0.000 1.185 235 F CB 0.672 39.620 39.000 -0.086 0.000 1.115 235 F HN 0.500 nan 8.300 nan 0.000 0.526 236 V N 6.595 126.037 119.914 -0.787 0.000 2.588 236 V HA 0.466 4.586 4.120 0.000 0.000 0.304 236 V C -0.649 175.074 176.094 -0.618 0.000 1.042 236 V CA -0.718 61.257 62.300 -0.542 0.000 0.877 236 V CB 1.498 33.124 31.823 -0.327 0.000 0.996 236 V HN 0.869 nan 8.190 nan 0.000 0.425 237 H N 2.387 121.160 119.070 -0.496 0.000 3.037 237 H HA 0.442 4.998 4.556 0.000 0.000 0.336 237 H C -1.900 173.322 175.328 -0.176 0.000 1.323 237 H CA -0.400 55.487 56.048 -0.269 0.000 1.159 237 H CB 2.019 31.645 29.762 -0.227 0.000 1.882 237 H HN 0.572 nan 8.280 nan 0.000 0.535 238 Y N 1.329 121.408 120.300 -0.368 0.000 2.354 238 Y HA 0.430 4.980 4.550 0.000 0.000 0.322 238 Y C 0.359 176.303 175.900 0.073 0.000 1.253 238 Y CA -0.342 57.675 58.100 -0.138 0.000 1.272 238 Y CB 1.289 39.622 38.460 -0.213 0.000 1.255 238 Y HN 0.307 nan 8.280 nan 0.000 0.500 239 M N 2.748 122.477 119.600 0.215 0.000 2.224 239 M HA 0.274 4.754 4.480 0.000 0.000 0.281 239 M C -1.949 174.432 176.300 0.136 0.000 1.025 239 M CA -0.640 54.765 55.300 0.175 0.000 0.954 239 M CB 1.934 34.612 32.600 0.130 0.000 1.639 239 M HN 0.499 nan 8.290 nan 0.000 0.461 240 D N 2.509 122.977 120.400 0.114 0.000 2.168 240 D HA 0.315 4.955 4.640 0.000 0.000 0.246 240 D C -0.355 175.981 176.300 0.061 0.000 1.050 240 D CA -0.491 53.557 54.000 0.079 0.000 0.857 240 D CB 2.064 42.901 40.800 0.062 0.000 1.169 240 D HN 0.512 nan 8.370 nan 0.000 0.453 241 R N 1.836 122.365 120.500 0.048 0.000 2.643 241 R HA 0.206 4.546 4.340 0.000 0.000 0.270 241 R C -0.625 175.693 176.300 0.031 0.000 1.061 241 R CA -0.183 55.939 56.100 0.037 0.000 1.107 241 R CB 0.360 30.678 30.300 0.030 0.000 0.999 241 R HN 0.195 nan 8.270 nan 0.000 0.460 242 L N 0.000 121.239 121.223 0.027 0.000 2.949 242 L HA 0.000 4.340 4.340 0.000 0.000 0.249 242 L CA 0.000 54.853 54.840 0.022 0.000 0.813 242 L CB 0.000 42.072 42.059 0.022 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502