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 3iu3_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVSTQSPAI MSASPGEKVT MTcSASSSRS YMQWYQQKPG TSPKRWIYDT DATA SEQUENCE SKLASGVPAR FSGSGSGTSY SLTISSMEAE DAATYYcHQR SSYTFGGGTK DATA SEQUENCE LEIKRTVAAP SVFIFPPSDE QLKSGTASVV cLLNNFYPRE AKVQWKVDNA DATA SEQUENCE LQSGNSQESV TEQDSKDSTY SLSSTLTLSK ADYEKHKVYA cEVTHQGLSS DATA SEQUENCE PVTKSFNR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.989 176.000 -0.018 0.000 1.003 1 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 2 I N 1.983 122.530 120.570 -0.038 0.000 2.989 2 I HA -0.050 4.120 4.170 -0.000 0.000 0.311 2 I C 0.219 176.311 176.117 -0.042 0.000 1.221 2 I CA 0.676 61.946 61.300 -0.049 0.000 1.449 2 I CB 0.340 38.287 38.000 -0.088 0.000 1.325 2 I HN 0.017 nan 8.210 nan 0.000 0.557 3 V N 6.208 126.107 119.914 -0.025 0.000 2.487 3 V HA 0.383 4.503 4.120 -0.000 0.000 0.298 3 V C -0.039 176.051 176.094 -0.007 0.000 1.028 3 V CA -0.575 61.721 62.300 -0.007 0.000 0.860 3 V CB 1.716 33.545 31.823 0.011 0.000 0.991 3 V HN 0.781 nan 8.190 nan 0.000 0.427 4 S N 3.135 118.833 115.700 -0.005 0.000 2.508 4 S HA 0.763 5.233 4.470 -0.000 0.000 0.284 4 S C 0.081 174.705 174.600 0.041 0.000 1.192 4 S CA -0.611 57.589 58.200 0.000 0.000 1.070 4 S CB 1.531 64.709 63.200 -0.037 0.000 1.004 4 S HN 0.935 nan 8.310 nan 0.000 0.493 5 T N 1.059 115.642 114.554 0.048 0.000 2.886 5 T HA 0.578 4.928 4.350 -0.000 0.000 0.292 5 T C -1.062 173.686 174.700 0.081 0.000 1.012 5 T CA -0.964 61.176 62.100 0.067 0.000 0.982 5 T CB 1.212 70.115 68.868 0.059 0.000 1.018 5 T HN 0.509 nan 8.240 nan 0.000 0.451 6 Q N 1.146 121.003 119.800 0.096 0.000 2.337 6 Q HA 0.679 5.019 4.340 -0.000 0.000 0.266 6 Q C -0.889 175.177 176.000 0.110 0.000 1.023 6 Q CA -0.904 54.972 55.803 0.122 0.000 0.829 6 Q CB 2.262 31.085 28.738 0.142 0.000 1.306 6 Q HN 0.775 nan 8.270 nan 0.000 0.449 7 S N 2.617 118.390 115.700 0.122 0.000 2.594 7 S HA 0.650 5.120 4.470 -0.000 0.000 0.296 7 S C -2.640 172.018 174.600 0.097 0.000 1.124 7 S CA -1.523 56.733 58.200 0.095 0.000 1.011 7 S CB 1.065 64.314 63.200 0.081 0.000 1.016 7 S HN 0.304 nan 8.310 nan 0.000 0.485 8 P HA 0.474 nan 4.420 nan 0.000 0.293 8 P C 0.308 177.647 177.300 0.065 0.000 1.304 8 P CA -0.452 62.685 63.100 0.062 0.000 0.767 8 P CB 0.662 32.391 31.700 0.048 0.000 1.247 9 A N -0.670 122.182 122.820 0.054 0.000 1.901 9 A HA 0.196 4.516 4.320 -0.000 0.000 0.210 9 A C 0.861 178.472 177.584 0.045 0.000 1.208 9 A CA 1.215 53.282 52.037 0.049 0.000 0.644 9 A CB -0.712 18.315 19.000 0.046 0.000 0.863 9 A HN 0.435 nan 8.150 nan 0.000 0.454 10 I N -1.312 119.284 120.570 0.044 0.000 2.693 10 I HA 0.647 4.817 4.170 -0.000 0.000 0.303 10 I C -0.276 175.872 176.117 0.052 0.000 1.025 10 I CA -0.230 61.099 61.300 0.049 0.000 1.086 10 I CB 1.966 39.990 38.000 0.041 0.000 1.268 10 I HN 0.351 nan 8.210 nan 0.000 0.440 11 M N 2.735 122.374 119.600 0.066 0.000 2.373 11 M HA 0.463 4.942 4.480 -0.000 0.000 0.290 11 M C -1.906 174.445 176.300 0.085 0.000 1.143 11 M CA -0.033 55.305 55.300 0.063 0.000 0.949 11 M CB 1.817 34.447 32.600 0.051 0.000 1.756 11 M HN 0.587 nan 8.290 nan 0.000 0.494 12 S N 2.208 117.961 115.700 0.089 0.000 2.536 12 S HA 0.993 5.463 4.470 -0.000 0.000 0.298 12 S C -1.277 173.370 174.600 0.078 0.000 1.083 12 S CA -0.647 57.625 58.200 0.120 0.000 0.995 12 S CB 2.037 65.355 63.200 0.197 0.000 1.058 12 S HN 0.773 nan 8.310 nan 0.000 0.488 13 A N 1.688 124.546 122.820 0.063 0.000 2.520 13 A HA 0.760 5.080 4.320 -0.000 0.000 0.298 13 A C -0.563 177.027 177.584 0.010 0.000 1.051 13 A CA -0.709 51.343 52.037 0.024 0.000 0.690 13 A CB 1.336 20.334 19.000 -0.003 0.000 1.281 13 A HN 0.614 nan 8.150 nan 0.000 0.402 14 S N 2.424 118.122 115.700 -0.004 0.000 2.586 14 S HA 0.538 5.008 4.470 -0.000 0.000 0.274 14 S C -2.575 172.010 174.600 -0.025 0.000 1.281 14 S CA -0.906 57.281 58.200 -0.021 0.000 1.035 14 S CB 0.602 63.790 63.200 -0.020 0.000 0.962 14 S HN 0.547 nan 8.310 nan 0.000 0.512 15 P HA 0.116 nan 4.420 nan 0.000 0.258 15 P C 1.028 178.312 177.300 -0.027 0.000 1.172 15 P CA 1.287 64.371 63.100 -0.025 0.000 0.762 15 P CB -0.024 31.662 31.700 -0.024 0.000 0.764 16 G N 2.491 111.271 108.800 -0.032 0.000 2.345 16 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.218 16 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.218 16 G C 0.160 175.035 174.900 -0.042 0.000 1.058 16 G CA -0.432 44.647 45.100 -0.034 0.000 0.632 16 G HN 0.535 nan 8.290 nan 0.000 0.508 17 E N 1.653 121.830 120.200 -0.039 0.000 2.452 17 E HA 0.245 4.595 4.350 -0.000 0.000 0.261 17 E C 0.532 177.096 176.600 -0.061 0.000 0.987 17 E CA 0.140 56.515 56.400 -0.041 0.000 0.926 17 E CB 0.580 30.262 29.700 -0.029 0.000 0.934 17 E HN 0.407 nan 8.360 nan 0.000 0.452 18 K N 2.469 122.833 120.400 -0.061 0.000 2.350 18 K HA 0.162 4.482 4.320 -0.000 0.000 0.279 18 K C -0.556 175.996 176.600 -0.081 0.000 1.027 18 K CA -0.347 55.892 56.287 -0.080 0.000 0.969 18 K CB 0.734 33.194 32.500 -0.066 0.000 0.954 18 K HN 0.315 nan 8.250 nan 0.000 0.474 19 V N 0.772 120.619 119.914 -0.113 0.000 2.914 19 V HA 0.710 4.829 4.120 -0.000 0.000 0.314 19 V C -1.131 174.889 176.094 -0.122 0.000 1.084 19 V CA -0.358 61.878 62.300 -0.106 0.000 0.963 19 V CB 2.161 33.914 31.823 -0.117 0.000 1.025 19 V HN 0.842 nan 8.190 nan 0.000 0.432 20 T N 6.392 120.890 114.554 -0.093 0.000 2.952 20 T HA 0.690 5.040 4.350 -0.000 0.000 0.305 20 T C -0.566 174.099 174.700 -0.058 0.000 1.064 20 T CA -0.511 61.535 62.100 -0.090 0.000 1.008 20 T CB 1.452 70.287 68.868 -0.055 0.000 1.078 20 T HN 1.197 nan 8.240 nan 0.000 0.459 21 M N 0.420 119.981 119.600 -0.065 0.000 2.457 21 M HA 0.750 5.230 4.480 -0.000 0.000 0.300 21 M C -1.183 175.207 176.300 0.149 0.000 1.141 21 M CA -0.725 54.593 55.300 0.031 0.000 0.901 21 M CB 2.169 34.788 32.600 0.031 0.000 1.687 21 M HN 0.352 nan 8.290 nan 0.000 0.449 22 T N 1.625 116.307 114.554 0.213 0.000 2.859 22 T HA 0.531 4.881 4.350 -0.000 0.000 0.281 22 T C -1.150 173.750 174.700 0.333 0.000 1.005 22 T CA -0.570 61.693 62.100 0.272 0.000 1.025 22 T CB 1.554 70.517 68.868 0.159 0.000 0.977 22 T HN 0.831 nan 8.240 nan 0.000 0.458 23 c N 2.815 121.637 118.600 0.370 0.000 2.369 23 c HA 0.787 5.357 4.570 -0.000 0.000 0.322 23 c C 0.114 174.312 174.090 0.179 0.000 1.258 23 c CA -0.411 56.038 56.329 0.200 0.000 1.487 23 c CB 0.186 42.682 42.510 -0.023 0.000 2.165 23 c HN 0.861 nan 8.230 nan 0.000 0.483 24 S N 3.842 119.613 115.700 0.118 0.000 2.478 24 S HA 0.808 5.277 4.470 -0.000 0.000 0.312 24 S C -0.172 174.471 174.600 0.072 0.000 1.094 24 S CA -0.206 58.058 58.200 0.107 0.000 1.081 24 S CB 1.111 64.361 63.200 0.084 0.000 1.007 24 S HN 1.240 nan 8.310 nan 0.000 0.475 25 A N 2.816 125.684 122.820 0.080 0.000 2.295 25 A HA 0.597 4.917 4.320 -0.000 0.000 0.318 25 A C 1.215 178.818 177.584 0.032 0.000 1.134 25 A CA -0.116 51.945 52.037 0.040 0.000 0.827 25 A CB 0.712 19.735 19.000 0.038 0.000 1.136 25 A HN 1.179 nan 8.150 nan 0.000 0.493 26 S N 0.632 116.340 115.700 0.013 0.000 2.428 26 S HA 0.062 4.532 4.470 -0.000 0.000 0.230 26 S C 0.842 175.446 174.600 0.008 0.000 1.014 26 S CA 1.163 59.370 58.200 0.011 0.000 0.957 26 S CB -0.209 62.994 63.200 0.005 0.000 0.784 26 S HN 0.624 nan 8.310 nan 0.000 0.499 27 S N 0.682 116.383 115.700 0.003 0.000 2.715 27 S HA 0.631 5.101 4.470 -0.000 0.000 0.307 27 S C -0.488 174.119 174.600 0.011 0.000 1.119 27 S CA -0.660 57.540 58.200 -0.000 0.000 0.937 27 S CB 1.685 64.876 63.200 -0.014 0.000 1.150 27 S HN 0.418 nan 8.310 nan 0.000 0.521 28 S N 0.411 116.115 115.700 0.006 0.000 2.564 28 S HA 0.527 4.997 4.470 -0.000 0.000 0.278 28 S C -0.396 174.209 174.600 0.008 0.000 1.333 28 S CA -0.138 58.072 58.200 0.016 0.000 1.048 28 S CB 0.183 63.383 63.200 -0.000 0.000 0.900 28 S HN 0.543 nan 8.310 nan 0.000 0.505 29 R N 2.196 122.723 120.500 0.046 0.000 2.673 29 R HA 0.534 4.874 4.340 -0.000 0.000 0.281 29 R C 0.605 176.909 176.300 0.007 0.000 0.991 29 R CA -0.435 55.664 56.100 -0.001 0.000 0.896 29 R CB 1.245 31.515 30.300 -0.051 0.000 1.201 29 R HN 0.654 nan 8.270 nan 0.000 0.457 30 S N 1.400 117.027 115.700 -0.122 0.000 2.377 30 S HA 0.150 4.620 4.470 -0.000 0.000 0.223 30 S C -0.331 173.947 174.600 -0.536 0.000 1.030 30 S CA 0.964 58.948 58.200 -0.361 0.000 0.970 30 S CB -0.107 62.802 63.200 -0.484 0.000 0.830 30 S HN 0.510 nan 8.310 nan 0.000 0.473 31 Y N -0.664 119.621 120.300 -0.025 0.000 2.581 31 Y HA 0.699 5.249 4.550 -0.000 0.000 0.345 31 Y C -0.456 175.240 175.900 -0.340 0.000 1.036 31 Y CA -1.253 56.804 58.100 -0.071 0.000 1.042 31 Y CB 1.180 39.632 38.460 -0.013 0.000 1.289 31 Y HN -0.036 nan 8.280 nan 0.000 0.471 32 M N 1.542 121.025 119.600 -0.195 0.000 2.465 32 M HA 0.510 4.990 4.480 -0.000 0.000 0.316 32 M C -1.519 174.752 176.300 -0.047 0.000 1.121 32 M CA -0.657 54.428 55.300 -0.358 0.000 0.934 32 M CB 1.809 34.026 32.600 -0.639 0.000 1.692 32 M HN 0.672 nan 8.290 nan 0.000 0.444 33 Q N 2.117 121.856 119.800 -0.101 0.000 2.306 33 Q HA 0.679 5.019 4.340 -0.000 0.000 0.265 33 Q C -1.905 174.085 176.000 -0.016 0.000 1.022 33 Q CA 0.176 56.034 55.803 0.093 0.000 0.853 33 Q CB 1.652 30.539 28.738 0.248 0.000 1.327 33 Q HN 0.695 nan 8.270 nan 0.000 0.449 34 W N 1.558 122.967 121.300 0.181 0.000 2.785 34 W HA 0.560 5.220 4.660 -0.000 0.000 0.333 34 W C -1.184 175.450 176.519 0.191 0.000 1.062 34 W CA -0.449 57.075 57.345 0.299 0.000 1.233 34 W CB 1.077 30.731 29.460 0.323 0.000 1.413 34 W HN 0.480 nan 8.180 nan 0.000 0.489 35 Y N 1.382 122.005 120.300 0.538 0.000 2.391 35 Y HA 0.332 4.881 4.550 -0.000 0.000 0.341 35 Y C 0.187 176.211 175.900 0.206 0.000 0.965 35 Y CA -1.296 57.029 58.100 0.376 0.000 1.067 35 Y CB 2.055 40.694 38.460 0.298 0.000 1.199 35 Y HN 0.317 nan 8.280 nan 0.000 0.450 36 Q N 2.978 122.816 119.800 0.064 0.000 2.235 36 Q HA 0.402 4.742 4.340 -0.000 0.000 0.250 36 Q C -1.309 174.561 176.000 -0.216 0.000 0.909 36 Q CA -0.640 54.874 55.803 -0.481 0.000 0.910 36 Q CB 1.565 29.604 28.738 -1.164 0.000 1.223 36 Q HN 0.798 nan 8.270 nan 0.000 0.432 37 Q N 2.692 122.329 119.800 -0.271 0.000 2.289 37 Q HA 0.381 4.721 4.340 -0.000 0.000 0.270 37 Q C -1.722 174.186 176.000 -0.153 0.000 1.038 37 Q CA -0.575 55.164 55.803 -0.107 0.000 0.812 37 Q CB 1.853 30.638 28.738 0.079 0.000 1.300 37 Q HN 0.519 nan 8.270 nan 0.000 0.427 38 K N 3.442 123.778 120.400 -0.106 0.000 2.259 38 K HA 0.517 4.837 4.320 -0.000 0.000 0.252 38 K C -2.622 173.955 176.600 -0.038 0.000 0.936 38 K CA -2.074 54.165 56.287 -0.079 0.000 0.810 38 K CB 1.801 34.255 32.500 -0.076 0.000 1.143 38 K HN 0.383 nan 8.250 nan 0.000 0.427 39 P HA -0.084 nan 4.420 nan 0.000 0.262 39 P C 0.660 177.951 177.300 -0.015 0.000 1.182 39 P CA 1.086 64.179 63.100 -0.012 0.000 0.761 39 P CB 0.445 32.142 31.700 -0.005 0.000 0.795 40 G N 1.669 110.460 108.800 -0.015 0.000 2.258 40 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.233 40 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.233 40 G C 0.379 175.268 174.900 -0.018 0.000 1.006 40 G CA 0.349 45.439 45.100 -0.016 0.000 0.620 40 G HN 0.862 nan 8.290 nan 0.000 0.511 41 T N -0.549 113.993 114.554 -0.020 0.000 2.952 41 T HA 0.742 5.092 4.350 -0.000 0.000 0.286 41 T C 0.692 175.374 174.700 -0.028 0.000 1.024 41 T CA 0.774 62.862 62.100 -0.019 0.000 1.029 41 T CB 1.811 70.671 68.868 -0.013 0.000 1.094 41 T HN 1.553 nan 8.240 nan 0.000 0.515 42 S N 1.340 117.024 115.700 -0.026 0.000 2.645 42 S HA 0.553 5.022 4.470 -0.000 0.000 0.266 42 S C -2.575 172.011 174.600 -0.025 0.000 1.258 42 S CA -1.059 57.116 58.200 -0.042 0.000 0.990 42 S CB -0.295 62.883 63.200 -0.037 0.000 0.967 42 S HN 0.667 nan 8.310 nan 0.000 0.556 43 P HA 0.266 nan 4.420 nan 0.000 0.270 43 P C -0.880 176.498 177.300 0.131 0.000 1.227 43 P CA -0.252 62.865 63.100 0.027 0.000 0.788 43 P CB 0.307 31.966 31.700 -0.067 0.000 0.926 44 K N 1.658 122.203 120.400 0.242 0.000 2.601 44 K HA 0.181 4.501 4.320 -0.000 0.000 0.249 44 K C -0.301 176.518 176.600 0.364 0.000 0.966 44 K CA -0.888 55.560 56.287 0.268 0.000 0.827 44 K CB 1.042 33.667 32.500 0.208 0.000 1.178 44 K HN 0.408 nan 8.250 nan 0.000 0.437 45 R N 4.204 124.868 120.500 0.273 0.000 2.583 45 R HA -0.118 4.221 4.340 -0.000 0.000 0.274 45 R C -0.449 175.962 176.300 0.184 0.000 0.998 45 R CA 0.515 56.605 56.100 -0.015 0.000 1.081 45 R CB 0.174 30.430 30.300 -0.073 0.000 0.940 45 R HN 0.913 nan 8.270 nan 0.000 0.413 46 W N 3.028 124.250 121.300 -0.131 0.000 4.853 46 W HA 0.326 4.986 4.660 -0.000 0.000 0.186 46 W C -0.354 176.191 176.519 0.043 0.000 1.039 46 W CA -0.033 57.296 57.345 -0.027 0.000 1.894 46 W CB 0.829 30.309 29.460 0.033 0.000 0.673 46 W HN 0.438 nan 8.180 nan 0.000 1.004 47 I N 1.467 122.225 120.570 0.313 0.000 2.619 47 I HA 0.265 4.434 4.170 -0.000 0.000 0.292 47 I C -0.971 175.344 176.117 0.329 0.000 1.100 47 I CA -1.111 60.351 61.300 0.270 0.000 1.043 47 I CB 2.199 40.391 38.000 0.320 0.000 1.239 47 I HN -0.086 nan 8.210 nan 0.000 0.420 48 Y N 1.728 122.077 120.300 0.082 0.000 2.638 48 Y HA 0.532 5.082 4.550 -0.000 0.000 0.339 48 Y C -0.346 175.585 175.900 0.050 0.000 1.084 48 Y CA -1.344 56.784 58.100 0.048 0.000 1.068 48 Y CB 0.810 39.257 38.460 -0.023 0.000 1.294 48 Y HN 0.505 nan 8.280 nan 0.000 0.480 49 D N 1.599 122.020 120.400 0.035 0.000 2.720 49 D HA -0.213 4.426 4.640 -0.000 0.000 0.229 49 D C 0.761 177.149 176.300 0.146 0.000 1.198 49 D CA 1.803 55.763 54.000 -0.066 0.000 0.639 49 D CB -1.297 39.311 40.800 -0.320 0.000 1.003 49 D HN 0.951 nan 8.370 nan 0.000 0.411 50 T N -2.707 111.993 114.554 0.243 0.000 12.481 50 T HA -0.370 3.980 4.350 -0.000 0.000 0.418 50 T C 1.327 176.170 174.700 0.238 0.000 1.450 50 T CA 3.020 65.316 62.100 0.327 0.000 2.393 50 T CB -1.337 67.788 68.868 0.429 0.000 2.837 50 T HN 0.594 nan 8.240 nan 0.000 0.792 51 S N 0.497 116.256 115.700 0.098 0.000 2.604 51 S HA 0.354 4.824 4.470 -0.000 0.000 0.235 51 S C 0.180 174.730 174.600 -0.084 0.000 1.043 51 S CA -0.460 57.759 58.200 0.031 0.000 0.997 51 S CB 0.457 63.682 63.200 0.041 0.000 0.956 51 S HN 0.590 nan 8.310 nan 0.000 0.535 52 K N 2.015 122.269 120.400 -0.244 0.000 2.322 52 K HA 0.381 4.701 4.320 -0.000 0.000 0.283 52 K C -0.704 175.673 176.600 -0.372 0.000 1.042 52 K CA -0.092 55.935 56.287 -0.433 0.000 0.958 52 K CB 0.723 32.669 32.500 -0.923 0.000 0.984 52 K HN 0.317 nan 8.250 nan 0.000 0.473 53 L N 2.933 124.036 121.223 -0.200 0.000 2.326 53 L HA 0.296 4.635 4.340 -0.000 0.000 0.278 53 L C 0.674 177.540 176.870 -0.007 0.000 1.092 53 L CA -0.661 54.101 54.840 -0.131 0.000 0.810 53 L CB 1.228 43.203 42.059 -0.140 0.000 1.153 53 L HN 0.741 nan 8.230 nan 0.000 0.439 54 A N 2.701 125.528 122.820 0.012 0.000 2.327 54 A HA 0.286 4.606 4.320 -0.000 0.000 0.255 54 A C 0.485 178.010 177.584 -0.099 0.000 1.099 54 A CA -0.276 51.788 52.037 0.045 0.000 0.801 54 A CB 0.227 19.199 19.000 -0.046 0.000 1.062 54 A HN 0.695 nan 8.150 nan 0.000 0.496 55 S N -0.580 115.076 115.700 -0.074 0.000 2.552 55 S HA 0.387 4.857 4.470 -0.000 0.000 0.289 55 S C 1.470 175.981 174.600 -0.149 0.000 1.304 55 S CA 1.097 59.244 58.200 -0.088 0.000 1.063 55 S CB 0.272 63.438 63.200 -0.056 0.000 0.848 55 S HN 2.183 nan 8.310 nan 0.000 0.499 56 G N 1.938 110.657 108.800 -0.135 0.000 2.212 56 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.266 56 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.266 56 G C 0.202 174.947 174.900 -0.258 0.000 0.978 56 G CA 0.169 45.185 45.100 -0.140 0.000 0.632 56 G HN 0.741 nan 8.290 nan 0.000 0.537 57 V N 2.747 122.395 119.914 -0.444 0.000 2.521 57 V HA 0.345 4.465 4.120 -0.000 0.000 0.286 57 V C -0.929 174.984 176.094 -0.302 0.000 1.034 57 V CA -0.944 60.911 62.300 -0.743 0.000 1.045 57 V CB 0.988 32.163 31.823 -1.080 0.000 0.974 57 V HN 0.184 nan 8.190 nan 0.000 0.480 58 P HA 0.118 nan 4.420 nan 0.000 0.269 58 P C 0.572 177.962 177.300 0.150 0.000 1.217 58 P CA -0.045 63.133 63.100 0.130 0.000 0.783 58 P CB 0.655 32.565 31.700 0.349 0.000 0.898 59 A N 3.082 125.956 122.820 0.091 0.000 2.067 59 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 59 A C 1.896 179.520 177.584 0.067 0.000 1.158 59 A CA 1.181 53.252 52.037 0.057 0.000 0.661 59 A CB -0.811 18.204 19.000 0.025 0.000 0.801 59 A HN 0.673 nan 8.150 nan 0.000 0.452 60 R N -1.770 118.776 120.500 0.077 0.000 2.235 60 R HA 0.067 4.407 4.340 -0.000 0.000 0.213 60 R C -0.379 175.853 176.300 -0.113 0.000 1.059 60 R CA 0.218 56.297 56.100 -0.037 0.000 0.997 60 R CB -0.477 29.766 30.300 -0.095 0.000 0.884 60 R HN 0.345 nan 8.270 nan 0.000 0.462 61 F N 2.069 122.023 119.950 0.007 0.000 2.399 61 F HA 0.242 4.769 4.527 -0.000 0.000 0.342 61 F C 0.686 176.458 175.800 -0.047 0.000 1.106 61 F CA 0.005 58.007 58.000 0.003 0.000 1.196 61 F CB 1.473 40.531 39.000 0.096 0.000 1.163 61 F HN 0.107 nan 8.300 nan 0.000 0.547 62 S N 0.914 116.670 115.700 0.093 0.000 2.596 62 S HA 0.910 5.379 4.470 -0.000 0.000 0.270 62 S C -0.787 173.792 174.600 -0.036 0.000 1.155 62 S CA -0.840 57.371 58.200 0.019 0.000 0.827 62 S CB 1.715 64.908 63.200 -0.011 0.000 1.130 62 S HN 0.962 nan 8.310 nan 0.000 0.467 63 G N 0.177 108.967 108.800 -0.017 0.000 2.638 63 G HA2 0.732 4.691 3.960 -0.000 0.000 0.302 63 G HA3 0.732 4.691 3.960 -0.000 0.000 0.302 63 G C -0.739 174.214 174.900 0.087 0.000 1.365 63 G CA -0.326 44.775 45.100 0.001 0.000 0.987 63 G HN 1.517 nan 8.290 nan 0.000 0.495 64 S N -0.357 115.425 115.700 0.137 0.000 2.776 64 S HA 0.986 5.455 4.470 -0.000 0.000 0.292 64 S C 0.040 174.748 174.600 0.179 0.000 1.187 64 S CA -0.151 58.131 58.200 0.138 0.000 0.834 64 S CB 1.648 64.877 63.200 0.049 0.000 1.199 64 S HN 2.603 nan 8.310 nan 0.000 0.514 65 G N -0.274 108.523 108.800 -0.007 0.000 2.381 65 G HA2 0.474 4.434 3.960 -0.000 0.000 0.672 65 G HA3 0.474 4.434 3.960 -0.000 0.000 0.672 65 G C -0.699 173.810 174.900 -0.652 0.000 1.324 65 G CA 0.024 44.918 45.100 -0.344 0.000 0.975 65 G HN 2.285 nan 8.290 nan 0.000 0.593 66 S N -1.420 113.688 115.700 -0.987 0.000 2.567 66 S HA 0.888 5.357 4.470 -0.000 0.000 0.270 66 S C 1.206 175.523 174.600 -0.472 0.000 1.152 66 S CA 0.681 58.500 58.200 -0.636 0.000 0.835 66 S CB 1.266 64.319 63.200 -0.245 0.000 1.115 66 S HN 2.987 nan 8.310 nan 0.000 0.459 67 G N 1.616 110.342 108.800 -0.123 0.000 4.230 67 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.340 67 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.340 67 G C 0.884 175.850 174.900 0.111 0.000 1.315 67 G CA 1.452 46.549 45.100 -0.004 0.000 1.033 67 G HN 1.603 nan 8.290 nan 0.000 0.741 68 T N -0.529 114.045 114.554 0.035 0.000 2.954 68 T HA 0.514 4.864 4.350 -0.000 0.000 0.252 68 T C 0.540 175.315 174.700 0.125 0.000 0.983 68 T CA 1.144 63.303 62.100 0.099 0.000 0.941 68 T CB 0.381 69.274 68.868 0.041 0.000 1.141 68 T HN 0.589 nan 8.240 nan 0.000 0.500 69 S N 0.768 116.457 115.700 -0.017 0.000 2.473 69 S HA 0.762 5.232 4.470 -0.000 0.000 0.307 69 S C -1.806 172.701 174.600 -0.154 0.000 1.094 69 S CA -0.494 57.713 58.200 0.012 0.000 1.070 69 S CB 0.562 63.755 63.200 -0.011 0.000 1.019 69 S HN 0.287 nan 8.310 nan 0.000 0.480 70 Y N 0.962 121.342 120.300 0.132 0.000 2.609 70 Y HA 0.641 5.191 4.550 -0.000 0.000 0.342 70 Y C 0.079 176.183 175.900 0.340 0.000 1.058 70 Y CA -0.635 57.599 58.100 0.223 0.000 1.055 70 Y CB 2.284 40.892 38.460 0.245 0.000 1.292 70 Y HN 0.691 nan 8.280 nan 0.000 0.476 71 S N 1.192 117.218 115.700 0.543 0.000 2.537 71 S HA 0.692 5.162 4.470 -0.000 0.000 0.270 71 S C -1.986 172.598 174.600 -0.028 0.000 1.142 71 S CA -0.870 57.524 58.200 0.325 0.000 0.870 71 S CB 1.688 64.965 63.200 0.128 0.000 1.112 71 S HN 0.772 nan 8.310 nan 0.000 0.466 72 L N 1.854 122.733 121.223 -0.573 0.000 2.322 72 L HA 0.806 5.146 4.340 -0.000 0.000 0.281 72 L C -0.992 175.639 176.870 -0.398 0.000 1.014 72 L CA 0.042 54.396 54.840 -0.810 0.000 0.815 72 L CB 1.895 43.007 42.059 -1.578 0.000 1.247 72 L HN 0.932 nan 8.230 nan 0.000 0.421 73 T N 5.482 119.881 114.554 -0.259 0.000 2.887 73 T HA 0.603 4.953 4.350 -0.000 0.000 0.288 73 T C -0.515 174.037 174.700 -0.246 0.000 1.021 73 T CA -0.337 61.642 62.100 -0.202 0.000 1.000 73 T CB 1.645 70.434 68.868 -0.131 0.000 1.034 73 T HN 0.399 nan 8.240 nan 0.000 0.467 74 I N 2.149 122.535 120.570 -0.306 0.000 2.418 74 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 74 I C 1.406 177.363 176.117 -0.267 0.000 1.008 74 I CA -0.690 60.348 61.300 -0.436 0.000 1.104 74 I CB 2.129 39.775 38.000 -0.589 0.000 1.264 74 I HN 0.796 nan 8.210 nan 0.000 0.438 75 S N 2.935 118.502 115.700 -0.221 0.000 2.387 75 S HA 0.042 4.512 4.470 -0.000 0.000 0.226 75 S C 0.712 175.238 174.600 -0.124 0.000 1.026 75 S CA 0.349 58.466 58.200 -0.138 0.000 0.972 75 S CB -0.007 63.133 63.200 -0.100 0.000 0.814 75 S HN 0.564 nan 8.310 nan 0.000 0.477 76 S N 1.477 117.089 115.700 -0.146 0.000 2.736 76 S HA 0.528 4.998 4.470 -0.000 0.000 0.285 76 S C -0.850 173.677 174.600 -0.121 0.000 1.163 76 S CA -0.662 57.474 58.200 -0.107 0.000 1.025 76 S CB 1.509 64.667 63.200 -0.070 0.000 1.030 76 S HN 0.422 nan 8.310 nan 0.000 0.486 77 M N 3.611 123.152 119.600 -0.098 0.000 2.238 77 M HA 0.239 4.719 4.480 -0.000 0.000 0.350 77 M C -0.315 175.962 176.300 -0.038 0.000 1.321 77 M CA 0.925 56.177 55.300 -0.080 0.000 1.097 77 M CB -0.209 32.358 32.600 -0.056 0.000 1.713 77 M HN 0.599 nan 8.290 nan 0.000 0.455 78 E N 3.130 123.325 120.200 -0.008 0.000 2.317 78 E HA 0.530 4.880 4.350 -0.000 0.000 0.270 78 E C 0.311 176.942 176.600 0.051 0.000 0.885 78 E CA -0.330 56.086 56.400 0.027 0.000 0.760 78 E CB 1.497 31.228 29.700 0.051 0.000 1.227 78 E HN 0.823 nan 8.360 nan 0.000 0.434 79 A N 2.456 125.299 122.820 0.038 0.000 1.971 79 A HA -0.295 4.024 4.320 -0.000 0.000 0.222 79 A C 1.792 179.412 177.584 0.061 0.000 1.182 79 A CA 2.392 54.450 52.037 0.035 0.000 0.649 79 A CB -0.738 18.272 19.000 0.018 0.000 0.818 79 A HN 0.782 nan 8.150 nan 0.000 0.458 80 E N -0.826 119.427 120.200 0.089 0.000 2.511 80 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 80 E C 0.213 176.913 176.600 0.167 0.000 1.066 80 E CA 0.792 57.259 56.400 0.113 0.000 0.871 80 E CB -0.156 29.619 29.700 0.125 0.000 0.863 80 E HN 0.488 nan 8.360 nan 0.000 0.520 81 D N 1.505 122.028 120.400 0.205 0.000 2.349 81 D HA 0.056 4.696 4.640 -0.000 0.000 0.215 81 D C 0.331 176.789 176.300 0.263 0.000 1.016 81 D CA 0.510 54.704 54.000 0.323 0.000 0.870 81 D CB 0.216 41.201 40.800 0.308 0.000 0.917 81 D HN 0.307 nan 8.370 nan 0.000 0.524 82 A N 0.932 123.837 122.820 0.143 0.000 2.618 82 A HA 0.455 4.775 4.320 -0.000 0.000 0.293 82 A C 0.409 178.019 177.584 0.043 0.000 1.413 82 A CA 0.319 52.418 52.037 0.103 0.000 1.074 82 A CB -0.548 18.486 19.000 0.057 0.000 1.087 82 A HN 0.172 nan 8.150 nan 0.000 0.553 83 A N 2.065 124.912 122.820 0.045 0.000 2.568 83 A HA 0.843 5.163 4.320 -0.000 0.000 0.291 83 A C -0.162 177.331 177.584 -0.152 0.000 1.159 83 A CA -0.516 51.413 52.037 -0.179 0.000 0.679 83 A CB 0.722 19.397 19.000 -0.541 0.000 1.285 83 A HN 0.549 nan 8.150 nan 0.000 0.428 84 T N 1.166 115.561 114.554 -0.265 0.000 2.767 84 T HA 0.581 4.930 4.350 -0.000 0.000 0.284 84 T C -1.335 173.109 174.700 -0.427 0.000 0.973 84 T CA 0.388 62.345 62.100 -0.238 0.000 0.996 84 T CB 0.067 68.796 68.868 -0.232 0.000 0.927 84 T HN 0.333 nan 8.240 nan 0.000 0.456 85 Y N 1.850 122.021 120.300 -0.215 0.000 2.360 85 Y HA 0.519 5.069 4.550 -0.000 0.000 0.337 85 Y C -0.464 175.392 175.900 -0.074 0.000 1.039 85 Y CA -1.030 57.053 58.100 -0.028 0.000 1.109 85 Y CB 1.149 39.680 38.460 0.118 0.000 1.201 85 Y HN 0.576 nan 8.280 nan 0.000 0.458 86 Y N 1.868 122.410 120.300 0.403 0.000 2.376 86 Y HA 0.457 5.007 4.550 -0.000 0.000 0.340 86 Y C 0.132 176.235 175.900 0.338 0.000 0.965 86 Y CA -1.462 56.837 58.100 0.332 0.000 1.078 86 Y CB 1.153 39.758 38.460 0.243 0.000 1.193 86 Y HN 0.728 nan 8.280 nan 0.000 0.452 87 c N 2.448 121.156 118.600 0.180 0.000 2.459 87 c HA 0.672 5.242 4.570 -0.000 0.000 0.374 87 c C -0.219 173.908 174.090 0.061 0.000 1.241 87 c CA -0.324 55.836 56.329 -0.281 0.000 2.352 87 c CB 0.407 42.365 42.510 -0.920 0.000 2.490 87 c HN 0.983 nan 8.230 nan 0.000 0.583 88 H N 1.258 120.222 119.070 -0.178 0.000 3.046 88 H HA 0.552 5.108 4.556 -0.000 0.000 0.361 88 H C -1.612 173.570 175.328 -0.243 0.000 1.235 88 H CA -0.140 55.773 56.048 -0.224 0.000 1.146 88 H CB 2.268 31.961 29.762 -0.115 0.000 1.859 88 H HN 0.939 nan 8.280 nan 0.000 0.548 89 Q N 2.117 121.355 119.800 -0.936 0.000 2.389 89 Q HA 0.316 4.656 4.340 -0.000 0.000 0.277 89 Q C -0.693 174.792 176.000 -0.858 0.000 1.082 89 Q CA -1.078 54.322 55.803 -0.670 0.000 0.810 89 Q CB 1.808 30.273 28.738 -0.457 0.000 1.374 89 Q HN 0.699 nan 8.270 nan 0.000 0.422 90 R N 0.460 120.604 120.500 -0.593 0.000 2.893 90 R HA 0.453 4.793 4.340 -0.000 0.000 0.317 90 R C -0.589 175.216 176.300 -0.825 0.000 1.239 90 R CA -0.057 55.569 56.100 -0.789 0.000 1.128 90 R CB 0.073 30.204 30.300 -0.281 0.000 1.377 90 R HN 0.560 nan 8.270 nan 0.000 0.583 91 S N -0.922 114.354 115.700 -0.707 0.000 2.665 91 S HA 0.108 4.578 4.470 -0.000 0.000 0.240 91 S C 1.224 175.612 174.600 -0.353 0.000 1.081 91 S CA -0.099 57.847 58.200 -0.424 0.000 0.887 91 S CB 0.785 63.846 63.200 -0.231 0.000 0.805 91 S HN 0.329 nan 8.310 nan 0.000 0.486 92 S N -0.371 115.105 115.700 -0.373 0.000 2.559 92 S HA 0.315 4.784 4.470 -0.000 0.000 0.226 92 S C -0.398 174.185 174.600 -0.028 0.000 1.030 92 S CA -0.429 57.691 58.200 -0.132 0.000 0.956 92 S CB 0.010 63.152 63.200 -0.095 0.000 0.900 92 S HN 0.510 nan 8.310 nan 0.000 0.510 93 Y N 1.000 121.162 120.300 -0.230 0.000 4.490 93 Y HA -0.232 4.318 4.550 -0.000 0.000 0.233 93 Y C 0.801 176.525 175.900 -0.293 0.000 1.101 93 Y CA 0.641 58.582 58.100 -0.265 0.000 2.010 93 Y CB -2.455 35.988 38.460 -0.029 0.000 1.622 93 Y HN 0.176 nan 8.280 nan 0.000 0.675 94 T N 0.080 114.495 114.554 -0.231 0.000 2.828 94 T HA 0.541 4.890 4.350 -0.000 0.000 0.290 94 T C -0.127 174.426 174.700 -0.244 0.000 1.019 94 T CA -0.095 61.935 62.100 -0.117 0.000 1.031 94 T CB 0.339 69.174 68.868 -0.054 0.000 1.001 94 T HN 0.132 nan 8.240 nan 0.000 0.531 95 F N 0.399 120.399 119.950 0.083 0.000 2.538 95 F HA 0.596 5.123 4.527 -0.000 0.000 0.325 95 F C 1.130 176.974 175.800 0.073 0.000 1.066 95 F CA -0.747 57.314 58.000 0.102 0.000 0.946 95 F CB 1.437 40.466 39.000 0.048 0.000 1.199 95 F HN 0.693 nan 8.300 nan 0.000 0.473 96 G N 0.224 109.196 108.800 0.288 0.000 2.651 96 G HA2 0.360 4.320 3.960 -0.000 0.000 0.260 96 G HA3 0.360 4.320 3.960 -0.000 0.000 0.260 96 G C 0.991 176.066 174.900 0.292 0.000 1.216 96 G CA -0.181 45.043 45.100 0.207 0.000 0.913 96 G HN 0.914 nan 8.290 nan 0.000 0.535 97 G N -1.231 107.694 108.800 0.210 0.000 2.448 97 G HA2 0.426 4.386 3.960 -0.000 0.000 0.218 97 G HA3 0.426 4.386 3.960 -0.000 0.000 0.218 97 G C 1.009 176.046 174.900 0.228 0.000 1.135 97 G CA 0.981 46.205 45.100 0.206 0.000 0.784 97 G HN 2.058 nan 8.290 nan 0.000 0.543 98 G N -1.194 107.686 108.800 0.134 0.000 3.322 98 G HA2 0.067 4.027 3.960 -0.000 0.000 0.686 98 G HA3 0.067 4.027 3.960 -0.000 0.000 0.686 98 G C -0.391 174.441 174.900 -0.113 0.000 1.015 98 G CA -0.331 44.638 45.100 -0.220 0.000 0.826 98 G HN 0.495 nan 8.290 nan 0.000 0.538 99 T N 3.089 117.626 114.554 -0.028 0.000 2.743 99 T HA 0.445 4.795 4.350 -0.000 0.000 0.293 99 T C 0.667 175.391 174.700 0.039 0.000 0.945 99 T CA -0.171 61.959 62.100 0.050 0.000 1.030 99 T CB 1.320 70.266 68.868 0.130 0.000 0.912 99 T HN 0.669 nan 8.240 nan 0.000 0.483 100 K N 3.570 123.988 120.400 0.031 0.000 2.276 100 K HA 0.395 4.715 4.320 -0.000 0.000 0.285 100 K C -0.826 175.836 176.600 0.103 0.000 1.062 100 K CA -0.758 55.560 56.287 0.053 0.000 0.918 100 K CB 0.403 32.926 32.500 0.039 0.000 1.055 100 K HN 0.334 nan 8.250 nan 0.000 0.477 101 L N 4.225 125.540 121.223 0.155 0.000 2.272 101 L HA 0.369 4.709 4.340 -0.000 0.000 0.289 101 L C -0.856 176.094 176.870 0.134 0.000 1.032 101 L CA 0.290 55.219 54.840 0.148 0.000 0.810 101 L CB 1.211 43.386 42.059 0.193 0.000 1.205 101 L HN 0.743 nan 8.230 nan 0.000 0.422 102 E N 3.886 124.161 120.200 0.126 0.000 2.355 102 E HA 0.505 4.855 4.350 -0.000 0.000 0.261 102 E C -1.101 175.572 176.600 0.122 0.000 0.943 102 E CA -1.078 55.405 56.400 0.140 0.000 0.806 102 E CB 1.867 31.694 29.700 0.210 0.000 1.286 102 E HN 0.403 nan 8.360 nan 0.000 0.424 103 I N 2.255 122.890 120.570 0.108 0.000 2.304 103 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 103 I C 0.127 176.256 176.117 0.021 0.000 1.018 103 I CA -0.445 60.878 61.300 0.040 0.000 1.260 103 I CB 0.516 38.502 38.000 -0.023 0.000 1.390 103 I HN 0.399 nan 8.210 nan 0.000 0.475 104 K N 7.268 127.681 120.400 0.020 0.000 2.350 104 K HA 0.270 4.590 4.320 -0.000 0.000 0.279 104 K C -0.122 176.330 176.600 -0.246 0.000 1.027 104 K CA -0.119 56.159 56.287 -0.016 0.000 0.969 104 K CB 1.185 33.728 32.500 0.072 0.000 0.954 104 K HN 0.649 nan 8.250 nan 0.000 0.474 105 R N 2.025 122.176 120.500 -0.582 0.000 2.922 105 R HA 0.304 4.644 4.340 -0.000 0.000 0.256 105 R C -0.768 175.366 176.300 -0.276 0.000 1.138 105 R CA -0.746 55.029 56.100 -0.541 0.000 0.995 105 R CB 1.841 31.605 30.300 -0.894 0.000 1.226 105 R HN 0.726 nan 8.270 nan 0.000 0.481 106 T N 0.442 114.916 114.554 -0.133 0.000 2.860 106 T HA 0.193 4.543 4.350 -0.000 0.000 0.299 106 T C -0.204 174.566 174.700 0.116 0.000 1.045 106 T CA -0.355 61.749 62.100 0.007 0.000 1.071 106 T CB 0.599 69.473 68.868 0.010 0.000 0.985 106 T HN 0.238 nan 8.240 nan 0.000 0.537 107 V N 3.077 123.104 119.914 0.187 0.000 2.637 107 V HA 0.497 4.617 4.120 -0.000 0.000 0.296 107 V C 0.543 176.780 176.094 0.240 0.000 1.046 107 V CA -0.274 62.190 62.300 0.273 0.000 1.066 107 V CB 0.524 32.458 31.823 0.185 0.000 0.968 107 V HN 1.005 nan 8.190 nan 0.000 0.483 108 A N 4.350 127.367 122.820 0.329 0.000 2.359 108 A HA 0.843 5.163 4.320 -0.000 0.000 0.303 108 A C -0.111 177.654 177.584 0.301 0.000 1.066 108 A CA -0.319 51.875 52.037 0.262 0.000 0.730 108 A CB 1.402 20.538 19.000 0.227 0.000 1.211 108 A HN 1.271 nan 8.150 nan 0.000 0.439 109 A N 4.221 127.160 122.820 0.199 0.000 2.363 109 A HA 0.728 5.048 4.320 -0.000 0.000 0.270 109 A C -2.260 175.357 177.584 0.055 0.000 1.121 109 A CA -1.414 50.705 52.037 0.136 0.000 0.800 109 A CB -0.248 18.810 19.000 0.096 0.000 1.052 109 A HN 0.604 nan 8.150 nan 0.000 0.493 110 P HA 0.172 nan 4.420 nan 0.000 0.271 110 P C -0.453 176.797 177.300 -0.082 0.000 1.218 110 P CA -0.065 63.012 63.100 -0.038 0.000 0.780 110 P CB 0.837 32.353 31.700 -0.308 0.000 0.901 111 S N 0.853 116.514 115.700 -0.065 0.000 2.537 111 S HA 0.334 4.804 4.470 -0.000 0.000 0.275 111 S C 0.130 174.429 174.600 -0.503 0.000 1.272 111 S CA -0.634 57.389 58.200 -0.294 0.000 1.050 111 S CB 0.674 63.731 63.200 -0.238 0.000 0.961 111 S HN 0.222 nan 8.310 nan 0.000 0.496 112 V N 4.345 123.870 119.914 -0.649 0.000 2.384 112 V HA 0.534 4.654 4.120 -0.000 0.000 0.287 112 V C -0.961 174.717 176.094 -0.694 0.000 1.020 112 V CA -0.516 61.485 62.300 -0.498 0.000 0.850 112 V CB 0.227 31.877 31.823 -0.288 0.000 0.987 112 V HN 0.744 nan 8.190 nan 0.000 0.436 113 F N 4.631 124.532 119.950 -0.080 0.000 2.563 113 F HA 0.702 5.229 4.527 -0.000 0.000 0.316 113 F C -0.168 175.483 175.800 -0.248 0.000 1.076 113 F CA -0.813 57.063 58.000 -0.206 0.000 0.921 113 F CB 1.985 40.832 39.000 -0.254 0.000 1.209 113 F HN 0.304 nan 8.300 nan 0.000 0.462 114 I N 2.427 122.889 120.570 -0.180 0.000 2.582 114 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 114 I C -1.782 174.128 176.117 -0.345 0.000 1.066 114 I CA -0.714 60.535 61.300 -0.086 0.000 1.053 114 I CB 1.453 39.552 38.000 0.165 0.000 1.241 114 I HN 0.428 nan 8.210 nan 0.000 0.421 115 F N 7.564 127.589 119.950 0.125 0.000 2.449 115 F HA 0.551 5.078 4.527 -0.000 0.000 0.342 115 F C -2.234 173.489 175.800 -0.129 0.000 1.127 115 F CA -2.332 55.657 58.000 -0.019 0.000 0.975 115 F CB 1.093 40.093 39.000 -0.000 0.000 1.146 115 F HN 0.240 nan 8.300 nan 0.000 0.444 116 P HA 0.194 nan 4.420 nan 0.000 0.272 116 P C -2.554 174.641 177.300 -0.174 0.000 1.230 116 P CA -1.238 61.580 63.100 -0.471 0.000 0.788 116 P CB 0.041 31.303 31.700 -0.730 0.000 0.949 117 P HA 0.013 nan 4.420 nan 0.000 0.264 117 P C -0.028 177.177 177.300 -0.158 0.000 1.193 117 P CA 0.272 63.223 63.100 -0.248 0.000 0.763 117 P CB 0.067 31.444 31.700 -0.538 0.000 0.810 118 S N 1.574 117.201 115.700 -0.122 0.000 2.584 118 S HA 0.078 4.547 4.470 -0.000 0.000 0.270 118 S C 0.850 175.408 174.600 -0.070 0.000 1.346 118 S CA -0.369 57.782 58.200 -0.082 0.000 1.018 118 S CB 0.627 63.781 63.200 -0.076 0.000 0.899 118 S HN 0.407 nan 8.310 nan 0.000 0.542 119 D N 1.512 121.888 120.400 -0.041 0.000 2.144 119 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 119 D C 1.655 177.938 176.300 -0.028 0.000 0.978 119 D CA 1.490 55.477 54.000 -0.023 0.000 0.833 119 D CB -0.131 40.665 40.800 -0.008 0.000 0.961 119 D HN 0.721 nan 8.370 nan 0.000 0.470 120 E N 1.129 121.309 120.200 -0.034 0.000 2.058 120 E HA -0.194 4.155 4.350 -0.000 0.000 0.194 120 E C 2.065 178.640 176.600 -0.041 0.000 0.997 120 E CA 0.805 57.185 56.400 -0.034 0.000 0.801 120 E CB -0.204 29.475 29.700 -0.036 0.000 0.746 120 E HN 0.285 nan 8.360 nan 0.000 0.450 121 Q N 0.236 120.001 119.800 -0.059 0.000 2.084 121 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 121 Q C 2.180 178.138 176.000 -0.069 0.000 0.978 121 Q CA 1.006 56.766 55.803 -0.072 0.000 0.844 121 Q CB -0.074 28.603 28.738 -0.101 0.000 0.898 121 Q HN 0.326 nan 8.270 nan 0.000 0.426 122 L N 0.398 121.581 121.223 -0.067 0.000 2.042 122 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 122 L C 2.392 179.254 176.870 -0.013 0.000 1.076 122 L CA 1.531 56.347 54.840 -0.040 0.000 0.749 122 L CB -0.331 41.723 42.059 -0.009 0.000 0.893 122 L HN 0.187 nan 8.230 nan 0.000 0.432 123 K N -0.118 120.274 120.400 -0.013 0.000 2.063 123 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 123 K C 2.301 178.896 176.600 -0.010 0.000 1.048 123 K CA 1.780 58.063 56.287 -0.007 0.000 0.928 123 K CB -0.313 32.182 32.500 -0.008 0.000 0.713 123 K HN 0.375 nan 8.250 nan 0.000 0.442 124 S N -0.695 114.993 115.700 -0.019 0.000 2.399 124 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 124 S C 1.651 176.242 174.600 -0.016 0.000 1.022 124 S CA 1.244 59.433 58.200 -0.019 0.000 0.983 124 S CB -0.077 63.106 63.200 -0.028 0.000 0.803 124 S HN 0.499 nan 8.310 nan 0.000 0.480 125 G N 0.015 108.805 108.800 -0.017 0.000 2.318 125 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.172 125 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.172 125 G C 0.181 175.072 174.900 -0.015 0.000 1.002 125 G CA 0.070 45.165 45.100 -0.008 0.000 0.697 125 G HN 1.185 nan 8.290 nan 0.000 0.483 126 T N -1.376 113.155 114.554 -0.039 0.000 2.942 126 T HA 0.892 5.242 4.350 -0.000 0.000 0.289 126 T C -0.289 174.340 174.700 -0.119 0.000 1.044 126 T CA 0.065 62.128 62.100 -0.061 0.000 1.023 126 T CB 2.544 71.377 68.868 -0.057 0.000 1.123 126 T HN 1.730 nan 8.240 nan 0.000 0.512 127 A N 1.170 123.888 122.820 -0.169 0.000 2.381 127 A HA 0.712 5.031 4.320 -0.000 0.000 0.299 127 A C -0.391 177.026 177.584 -0.277 0.000 1.049 127 A CA -0.810 51.035 52.037 -0.320 0.000 0.715 127 A CB 1.450 20.080 19.000 -0.616 0.000 1.222 127 A HN 0.749 nan 8.150 nan 0.000 0.428 128 S N 1.041 116.592 115.700 -0.248 0.000 2.498 128 S HA 0.538 5.008 4.470 -0.000 0.000 0.317 128 S C -0.457 174.043 174.600 -0.166 0.000 1.090 128 S CA -0.472 57.614 58.200 -0.189 0.000 1.089 128 S CB 1.428 64.556 63.200 -0.121 0.000 0.997 128 S HN 0.650 nan 8.310 nan 0.000 0.470 129 V N 4.090 123.896 119.914 -0.179 0.000 2.333 129 V HA 0.377 4.496 4.120 -0.000 0.000 0.274 129 V C -0.215 175.958 176.094 0.131 0.000 1.028 129 V CA -0.663 61.617 62.300 -0.034 0.000 0.851 129 V CB 1.188 32.959 31.823 -0.087 0.000 1.000 129 V HN 0.653 nan 8.190 nan 0.000 0.456 130 V N 4.630 124.730 119.914 0.310 0.000 2.350 130 V HA 0.286 4.406 4.120 -0.000 0.000 0.276 130 V C 0.150 176.588 176.094 0.574 0.000 1.028 130 V CA -0.377 62.172 62.300 0.415 0.000 0.860 130 V CB 1.465 33.467 31.823 0.299 0.000 0.990 130 V HN 1.004 nan 8.190 nan 0.000 0.453 131 c N 7.281 126.225 118.600 0.574 0.000 2.319 131 c HA 0.648 5.218 4.570 -0.000 0.000 0.335 131 c C -0.238 174.030 174.090 0.298 0.000 1.274 131 c CA -0.585 55.947 56.329 0.339 0.000 1.806 131 c CB -0.018 42.518 42.510 0.043 0.000 2.329 131 c HN 0.907 nan 8.230 nan 0.000 0.524 132 L N 6.264 127.667 121.223 0.299 0.000 2.333 132 L HA 0.621 4.961 4.340 -0.000 0.000 0.280 132 L C -1.371 175.657 176.870 0.262 0.000 1.004 132 L CA -0.629 54.418 54.840 0.345 0.000 0.820 132 L CB 1.526 43.897 42.059 0.519 0.000 1.247 132 L HN 0.628 nan 8.230 nan 0.000 0.416 133 L N 4.968 126.328 121.223 0.229 0.000 2.295 133 L HA 0.402 4.742 4.340 -0.000 0.000 0.281 133 L C -0.351 176.744 176.870 0.374 0.000 1.018 133 L CA -0.053 54.894 54.840 0.179 0.000 0.841 133 L CB 1.232 43.302 42.059 0.020 0.000 1.218 133 L HN 0.487 nan 8.230 nan 0.000 0.424 134 N N 2.677 121.583 118.700 0.342 0.000 2.400 134 N HA 0.361 5.101 4.740 -0.000 0.000 0.288 134 N C -0.685 174.992 175.510 0.279 0.000 1.024 134 N CA -0.378 52.874 53.050 0.337 0.000 0.894 134 N CB 0.666 39.408 38.487 0.424 0.000 1.173 134 N HN 0.513 nan 8.380 nan 0.000 0.487 135 N N 1.740 120.531 118.700 0.153 0.000 2.573 135 N HA -0.227 4.513 4.740 -0.000 0.000 0.280 135 N C -1.471 174.125 175.510 0.142 0.000 1.187 135 N CA 0.558 53.648 53.050 0.067 0.000 0.717 135 N CB -1.268 37.268 38.487 0.082 0.000 0.899 135 N HN 0.424 nan 8.380 nan 0.000 0.546 136 F N -0.904 119.106 119.950 0.100 0.000 2.603 136 F HA 0.815 5.342 4.527 -0.000 0.000 0.317 136 F C -0.759 175.221 175.800 0.301 0.000 1.066 136 F CA -1.357 56.688 58.000 0.077 0.000 0.941 136 F CB 1.263 40.112 39.000 -0.251 0.000 1.291 136 F HN 0.045 nan 8.300 nan 0.000 0.472 137 Y N 2.623 123.178 120.300 0.425 0.000 2.470 137 Y HA 0.608 5.158 4.550 -0.000 0.000 0.341 137 Y C -2.822 173.352 175.900 0.457 0.000 1.021 137 Y CA -2.202 56.146 58.100 0.413 0.000 1.025 137 Y CB 2.744 41.357 38.460 0.254 0.000 1.266 137 Y HN 0.510 nan 8.280 nan 0.000 0.448 138 P HA 0.243 nan 4.420 nan 0.000 0.302 138 P C -0.048 177.104 177.300 -0.246 0.000 1.307 138 P CA -0.142 62.405 63.100 -0.921 0.000 0.754 138 P CB 1.232 32.450 31.700 -0.803 0.000 1.298 139 R N -0.008 120.104 120.500 -0.646 0.000 2.096 139 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 139 R C 1.043 177.325 176.300 -0.029 0.000 1.127 139 R CA 0.946 56.693 56.100 -0.589 0.000 0.968 139 R CB -0.565 29.173 30.300 -0.937 0.000 0.861 139 R HN 0.488 nan 8.270 nan 0.000 0.440 140 E N 0.496 120.637 120.200 -0.098 0.000 2.606 140 E HA 0.085 4.435 4.350 -0.000 0.000 0.248 140 E C -1.501 175.103 176.600 0.008 0.000 1.005 140 E CA 0.377 56.743 56.400 -0.057 0.000 0.946 140 E CB 0.423 30.059 29.700 -0.107 0.000 0.928 140 E HN 0.442 nan 8.360 nan 0.000 0.494 141 A N 5.032 127.841 122.820 -0.020 0.000 2.589 141 A HA 0.433 4.752 4.320 -0.000 0.000 0.296 141 A C -1.298 176.240 177.584 -0.076 0.000 1.062 141 A CA -0.831 51.165 52.037 -0.067 0.000 0.686 141 A CB 1.677 20.521 19.000 -0.260 0.000 1.282 141 A HN 0.555 nan 8.150 nan 0.000 0.404 142 K N 1.239 121.587 120.400 -0.087 0.000 2.244 142 K HA 0.707 5.026 4.320 -0.000 0.000 0.260 142 K C -1.662 174.874 176.600 -0.107 0.000 0.951 142 K CA -0.465 55.777 56.287 -0.076 0.000 0.826 142 K CB 1.788 34.250 32.500 -0.064 0.000 1.108 142 K HN 0.490 nan 8.250 nan 0.000 0.433 143 V N 4.460 124.315 119.914 -0.099 0.000 2.447 143 V HA 0.275 4.394 4.120 -0.000 0.000 0.292 143 V C -0.781 175.217 176.094 -0.161 0.000 1.021 143 V CA -0.817 61.383 62.300 -0.167 0.000 0.850 143 V CB 1.533 33.254 31.823 -0.170 0.000 1.005 143 V HN 0.814 nan 8.190 nan 0.000 0.426 144 Q N 2.593 122.270 119.800 -0.204 0.000 2.306 144 Q HA 0.533 4.873 4.340 -0.000 0.000 0.265 144 Q C -1.545 174.318 176.000 -0.228 0.000 1.022 144 Q CA -0.543 55.186 55.803 -0.123 0.000 0.853 144 Q CB 2.754 31.460 28.738 -0.054 0.000 1.327 144 Q HN 0.704 nan 8.270 nan 0.000 0.449 145 W N 1.838 123.144 121.300 0.010 0.000 2.478 145 W HA 0.419 5.078 4.660 -0.000 0.000 0.318 145 W C -0.269 176.241 176.519 -0.015 0.000 1.062 145 W CA -0.576 56.780 57.345 0.018 0.000 1.210 145 W CB 1.233 30.721 29.460 0.048 0.000 1.325 145 W HN 0.069 nan 8.180 nan 0.000 0.496 146 K N 3.667 124.188 120.400 0.201 0.000 2.535 146 K HA 0.437 4.757 4.320 -0.000 0.000 0.253 146 K C -1.243 175.350 176.600 -0.013 0.000 0.953 146 K CA -0.857 55.462 56.287 0.053 0.000 0.863 146 K CB 1.929 34.422 32.500 -0.013 0.000 1.111 146 K HN 0.224 nan 8.250 nan 0.000 0.431 147 V N 3.088 122.932 119.914 -0.116 0.000 2.350 147 V HA 0.079 4.199 4.120 -0.000 0.000 0.276 147 V C 0.145 176.003 176.094 -0.394 0.000 1.028 147 V CA -0.505 61.575 62.300 -0.367 0.000 0.860 147 V CB 1.010 32.562 31.823 -0.452 0.000 0.990 147 V HN 0.769 nan 8.190 nan 0.000 0.453 148 D N 4.250 124.420 120.400 -0.384 0.000 2.737 148 D HA -0.219 4.421 4.640 -0.000 0.000 0.233 148 D C 0.852 177.063 176.300 -0.149 0.000 1.155 148 D CA 1.257 55.120 54.000 -0.229 0.000 0.667 148 D CB -0.923 39.782 40.800 -0.158 0.000 1.060 148 D HN 0.899 nan 8.370 nan 0.000 0.427 149 N N -3.177 115.442 118.700 -0.135 0.000 2.782 149 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 149 N C -0.064 175.401 175.510 -0.075 0.000 1.101 149 N CA 1.242 54.240 53.050 -0.087 0.000 0.764 149 N CB -1.304 37.143 38.487 -0.067 0.000 1.122 149 N HN 0.532 nan 8.380 nan 0.000 0.561 150 A N 0.764 123.526 122.820 -0.098 0.000 2.258 150 A HA 0.574 4.894 4.320 -0.000 0.000 0.316 150 A C 0.332 177.888 177.584 -0.047 0.000 1.279 150 A CA -0.560 51.433 52.037 -0.073 0.000 0.876 150 A CB 0.920 19.863 19.000 -0.095 0.000 1.170 150 A HN 0.244 nan 8.150 nan 0.000 0.520 151 L N 2.486 123.699 121.223 -0.017 0.000 2.499 151 L HA 0.132 4.472 4.340 -0.000 0.000 0.273 151 L C 0.191 177.079 176.870 0.030 0.000 1.195 151 L CA 0.892 55.741 54.840 0.014 0.000 0.882 151 L CB 0.227 42.292 42.059 0.010 0.000 1.133 151 L HN 0.682 nan 8.230 nan 0.000 0.483 152 Q N 3.187 123.032 119.800 0.076 0.000 2.221 152 Q HA 0.566 4.906 4.340 -0.000 0.000 0.242 152 Q C -0.814 175.236 176.000 0.083 0.000 0.940 152 Q CA -0.417 55.433 55.803 0.079 0.000 0.896 152 Q CB 1.762 30.570 28.738 0.117 0.000 1.226 152 Q HN 0.759 nan 8.270 nan 0.000 0.463 153 S N -1.024 114.711 115.700 0.058 0.000 2.543 153 S HA 0.551 5.020 4.470 -0.000 0.000 0.271 153 S C 0.360 174.984 174.600 0.040 0.000 1.148 153 S CA -0.016 58.217 58.200 0.053 0.000 0.914 153 S CB 1.721 64.945 63.200 0.039 0.000 1.096 153 S HN 0.848 nan 8.310 nan 0.000 0.471 154 G N 2.798 111.624 108.800 0.043 0.000 2.245 154 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 154 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 154 G C 0.449 175.361 174.900 0.019 0.000 0.985 154 G CA 0.715 45.834 45.100 0.031 0.000 0.625 154 G HN 0.827 nan 8.290 nan 0.000 0.536 155 N N 0.284 118.990 118.700 0.010 0.000 2.230 155 N HA 0.286 5.026 4.740 -0.000 0.000 0.202 155 N C 0.402 175.879 175.510 -0.055 0.000 1.119 155 N CA 0.880 53.918 53.050 -0.020 0.000 0.851 155 N CB 0.360 38.830 38.487 -0.028 0.000 0.990 155 N HN 1.098 nan 8.380 nan 0.000 0.497 156 S N -0.222 115.469 115.700 -0.014 0.000 2.548 156 S HA 0.469 4.939 4.470 -0.000 0.000 0.276 156 S C -1.034 173.611 174.600 0.074 0.000 1.129 156 S CA -0.829 57.368 58.200 -0.005 0.000 0.931 156 S CB 2.132 65.325 63.200 -0.012 0.000 1.068 156 S HN 0.263 nan 8.310 nan 0.000 0.480 157 Q N 2.151 121.996 119.800 0.075 0.000 2.399 157 Q HA 0.677 5.017 4.340 -0.000 0.000 0.276 157 Q C -0.967 175.109 176.000 0.126 0.000 1.098 157 Q CA -1.017 54.840 55.803 0.090 0.000 0.827 157 Q CB 2.013 30.785 28.738 0.058 0.000 1.386 157 Q HN 0.883 nan 8.270 nan 0.000 0.443 158 E N 0.088 120.359 120.200 0.119 0.000 2.359 158 E HA 0.675 5.025 4.350 -0.000 0.000 0.266 158 E C -1.325 175.339 176.600 0.107 0.000 0.920 158 E CA -0.918 55.561 56.400 0.132 0.000 0.788 158 E CB 2.338 32.122 29.700 0.140 0.000 1.279 158 E HN 0.419 nan 8.360 nan 0.000 0.438 159 S N 0.670 116.439 115.700 0.116 0.000 2.541 159 S HA 0.535 5.005 4.470 -0.000 0.000 0.280 159 S C -1.455 173.217 174.600 0.121 0.000 1.112 159 S CA -0.604 57.657 58.200 0.101 0.000 0.925 159 S CB 1.553 64.804 63.200 0.086 0.000 1.067 159 S HN 0.412 nan 8.310 nan 0.000 0.479 160 V N 3.629 123.611 119.914 0.114 0.000 2.638 160 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 160 V C 0.530 176.696 176.094 0.120 0.000 1.052 160 V CA -0.905 61.478 62.300 0.139 0.000 0.885 160 V CB 1.616 33.530 31.823 0.152 0.000 0.999 160 V HN 1.010 nan 8.190 nan 0.000 0.424 161 T N 1.192 115.812 114.554 0.111 0.000 2.860 161 T HA 0.328 4.678 4.350 -0.000 0.000 0.299 161 T C 0.123 174.874 174.700 0.085 0.000 1.045 161 T CA -0.506 61.634 62.100 0.067 0.000 1.071 161 T CB 0.919 69.798 68.868 0.019 0.000 0.985 161 T HN 0.607 nan 8.240 nan 0.000 0.537 162 E N 0.874 121.093 120.200 0.031 0.000 2.391 162 E HA 0.075 4.425 4.350 -0.000 0.000 0.255 162 E C 0.289 176.793 176.600 -0.161 0.000 1.187 162 E CA -0.277 56.125 56.400 0.004 0.000 0.941 162 E CB 0.403 30.101 29.700 -0.002 0.000 1.010 162 E HN 0.763 nan 8.360 nan 0.000 0.458 163 Q N 1.047 120.684 119.800 -0.270 0.000 2.286 163 Q HA -0.073 4.267 4.340 -0.000 0.000 0.290 163 Q C -0.669 175.168 176.000 -0.271 0.000 1.049 163 Q CA 0.308 55.816 55.803 -0.493 0.000 0.923 163 Q CB 0.414 28.941 28.738 -0.351 0.000 1.183 163 Q HN 0.271 nan 8.270 nan 0.000 0.383 164 D N 0.646 120.880 120.400 -0.276 0.000 2.443 164 D HA -0.039 4.601 4.640 -0.000 0.000 0.239 164 D C 0.758 176.986 176.300 -0.118 0.000 1.136 164 D CA 0.591 54.496 54.000 -0.158 0.000 0.879 164 D CB 0.887 41.605 40.800 -0.137 0.000 1.195 164 D HN 0.591 nan 8.370 nan 0.000 0.443 165 S N 2.569 118.222 115.700 -0.078 0.000 2.461 165 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 165 S C 1.241 175.812 174.600 -0.049 0.000 1.005 165 S CA 0.633 58.800 58.200 -0.056 0.000 0.942 165 S CB 0.021 63.199 63.200 -0.038 0.000 0.776 165 S HN 0.464 nan 8.310 nan 0.000 0.514 166 K N 1.478 121.848 120.400 -0.050 0.000 2.157 166 K HA 0.079 4.399 4.320 -0.000 0.000 0.207 166 K C 1.341 177.912 176.600 -0.049 0.000 1.030 166 K CA 1.116 57.379 56.287 -0.040 0.000 0.965 166 K CB -0.238 32.244 32.500 -0.030 0.000 0.877 166 K HN 0.499 nan 8.250 nan 0.000 0.460 167 D N -0.407 119.959 120.400 -0.057 0.000 2.369 167 D HA 0.071 4.711 4.640 -0.000 0.000 0.211 167 D C -0.102 176.143 176.300 -0.091 0.000 1.077 167 D CA -0.028 53.936 54.000 -0.059 0.000 0.842 167 D CB 0.596 41.375 40.800 -0.036 0.000 0.947 167 D HN -0.050 nan 8.370 nan 0.000 0.509 168 S N -0.970 114.657 115.700 -0.121 0.000 3.490 168 S HA -0.179 4.290 4.470 -0.000 0.000 0.301 168 S C 0.516 175.002 174.600 -0.189 0.000 1.233 168 S CA 1.025 59.123 58.200 -0.169 0.000 0.914 168 S CB -2.393 60.699 63.200 -0.181 0.000 1.047 168 S HN 0.859 nan 8.310 nan 0.000 0.602 169 T N -1.363 113.083 114.554 -0.180 0.000 2.923 169 T HA 0.759 5.109 4.350 -0.000 0.000 0.281 169 T C -0.223 174.222 174.700 -0.425 0.000 0.995 169 T CA -0.614 61.401 62.100 -0.142 0.000 0.985 169 T CB 1.028 69.867 68.868 -0.048 0.000 1.114 169 T HN 0.173 nan 8.240 nan 0.000 0.548 170 Y N -0.699 119.362 120.300 -0.398 0.000 2.567 170 Y HA 0.654 5.204 4.550 -0.000 0.000 0.333 170 Y C 0.551 176.033 175.900 -0.696 0.000 1.106 170 Y CA -0.823 56.924 58.100 -0.589 0.000 1.157 170 Y CB 2.494 40.476 38.460 -0.798 0.000 1.277 170 Y HN 0.728 nan 8.280 nan 0.000 0.490 171 S N 1.778 117.374 115.700 -0.172 0.000 2.549 171 S HA 0.705 5.175 4.470 -0.000 0.000 0.280 171 S C -1.768 172.953 174.600 0.203 0.000 1.109 171 S CA -0.741 57.484 58.200 0.043 0.000 0.905 171 S CB 1.800 65.040 63.200 0.067 0.000 1.081 171 S HN 0.559 nan 8.310 nan 0.000 0.477 172 L N 2.490 123.913 121.223 0.334 0.000 2.455 172 L HA 0.780 5.120 4.340 -0.000 0.000 0.264 172 L C -0.956 176.055 176.870 0.235 0.000 0.968 172 L CA -0.206 54.811 54.840 0.295 0.000 0.827 172 L CB 1.999 44.278 42.059 0.367 0.000 1.317 172 L HN 0.784 nan 8.230 nan 0.000 0.407 173 S N 1.999 117.818 115.700 0.197 0.000 2.500 173 S HA 0.695 5.165 4.470 -0.000 0.000 0.301 173 S C -0.825 173.903 174.600 0.214 0.000 1.092 173 S CA -0.605 57.720 58.200 0.207 0.000 1.030 173 S CB 1.892 65.202 63.200 0.184 0.000 1.031 173 S HN 0.566 nan 8.310 nan 0.000 0.483 174 S N 1.636 117.504 115.700 0.279 0.000 2.478 174 S HA 0.691 5.161 4.470 -0.000 0.000 0.312 174 S C -0.849 174.065 174.600 0.523 0.000 1.094 174 S CA -0.447 57.989 58.200 0.393 0.000 1.081 174 S CB 0.988 64.437 63.200 0.415 0.000 1.007 174 S HN 0.818 nan 8.310 nan 0.000 0.475 175 T N 5.148 119.896 114.554 0.323 0.000 2.786 175 T HA 0.390 4.739 4.350 -0.000 0.000 0.283 175 T C -0.633 173.985 174.700 -0.136 0.000 0.992 175 T CA -0.448 61.727 62.100 0.124 0.000 0.954 175 T CB 0.732 69.635 68.868 0.059 0.000 0.934 175 T HN 0.511 nan 8.240 nan 0.000 0.440 176 L N 3.928 124.839 121.223 -0.519 0.000 2.257 176 L HA 0.412 4.752 4.340 -0.000 0.000 0.290 176 L C -0.264 176.384 176.870 -0.371 0.000 1.044 176 L CA -0.243 54.156 54.840 -0.734 0.000 0.810 176 L CB 0.869 42.093 42.059 -1.392 0.000 1.193 176 L HN 0.657 nan 8.230 nan 0.000 0.425 177 T N 6.140 120.555 114.554 -0.232 0.000 2.770 177 T HA 0.637 4.987 4.350 -0.000 0.000 0.283 177 T C -0.164 174.475 174.700 -0.101 0.000 0.988 177 T CA -0.275 61.737 62.100 -0.146 0.000 0.957 177 T CB 1.447 70.258 68.868 -0.095 0.000 0.930 177 T HN 0.404 nan 8.240 nan 0.000 0.443 178 L N 1.637 122.810 121.223 -0.083 0.000 2.397 178 L HA 0.624 4.964 4.340 -0.000 0.000 0.251 178 L C 0.230 177.095 176.870 -0.009 0.000 1.064 178 L CA -1.166 53.665 54.840 -0.015 0.000 0.859 178 L CB 2.343 44.436 42.059 0.056 0.000 1.468 178 L HN 0.680 nan 8.230 nan 0.000 0.411 179 S N -0.926 114.795 115.700 0.034 0.000 2.632 179 S HA 0.236 4.706 4.470 -0.000 0.000 0.271 179 S C 0.696 175.346 174.600 0.083 0.000 1.260 179 S CA -0.552 57.669 58.200 0.036 0.000 1.010 179 S CB 1.675 64.898 63.200 0.038 0.000 0.965 179 S HN 0.725 nan 8.310 nan 0.000 0.534 180 K N 0.967 121.409 120.400 0.070 0.000 2.044 180 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 180 K C 2.164 178.851 176.600 0.145 0.000 1.049 180 K CA 1.555 57.916 56.287 0.123 0.000 0.927 180 K CB -0.948 31.599 32.500 0.078 0.000 0.713 180 K HN 0.773 nan 8.250 nan 0.000 0.443 181 A N 1.568 124.442 122.820 0.090 0.000 1.908 181 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 181 A C 1.720 179.350 177.584 0.077 0.000 1.181 181 A CA 2.120 54.196 52.037 0.066 0.000 0.627 181 A CB -0.608 18.416 19.000 0.041 0.000 0.818 181 A HN 0.460 nan 8.150 nan 0.000 0.445 182 D N -1.971 118.499 120.400 0.115 0.000 2.149 182 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 182 D C 1.680 178.141 176.300 0.269 0.000 0.972 182 D CA 1.352 55.448 54.000 0.160 0.000 0.835 182 D CB -0.441 40.456 40.800 0.162 0.000 0.966 182 D HN 0.597 nan 8.370 nan 0.000 0.476 183 Y N 1.858 122.247 120.300 0.147 0.000 2.242 183 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 183 Y C 1.851 177.884 175.900 0.222 0.000 1.137 183 Y CA 1.402 59.623 58.100 0.202 0.000 1.181 183 Y CB 0.041 38.532 38.460 0.053 0.000 0.989 183 Y HN -0.049 nan 8.280 nan 0.000 0.527 184 E N -0.339 119.896 120.200 0.058 0.000 2.358 184 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 184 E C 1.696 178.234 176.600 -0.104 0.000 1.010 184 E CA 0.378 56.745 56.400 -0.055 0.000 0.856 184 E CB 0.028 29.740 29.700 0.020 0.000 0.795 184 E HN 0.431 nan 8.360 nan 0.000 0.504 185 K N 0.131 120.441 120.400 -0.151 0.000 2.486 185 K HA 0.008 4.328 4.320 -0.000 0.000 0.194 185 K C 0.296 176.518 176.600 -0.629 0.000 1.033 185 K CA 0.533 56.597 56.287 -0.371 0.000 1.004 185 K CB 0.223 32.456 32.500 -0.445 0.000 0.798 185 K HN 0.152 nan 8.250 nan 0.000 0.495 186 H N -0.771 118.253 119.070 -0.076 0.000 2.949 186 H HA 0.149 4.705 4.556 -0.000 0.000 0.356 186 H C 0.383 175.610 175.328 -0.169 0.000 1.212 186 H CA -0.507 55.444 56.048 -0.162 0.000 1.136 186 H CB 1.861 31.449 29.762 -0.291 0.000 1.869 186 H HN -0.109 nan 8.280 nan 0.000 0.556 187 K N -0.474 119.877 120.400 -0.081 0.000 2.462 187 K HA 0.246 4.565 4.320 -0.000 0.000 0.201 187 K C -0.386 176.132 176.600 -0.137 0.000 1.268 187 K CA 0.158 56.408 56.287 -0.062 0.000 0.933 187 K CB 0.627 33.109 32.500 -0.028 0.000 1.162 187 K HN 0.091 nan 8.250 nan 0.000 0.527 188 V N 3.005 122.743 119.914 -0.294 0.000 2.348 188 V HA 0.311 4.431 4.120 -0.000 0.000 0.270 188 V C -1.318 174.440 176.094 -0.559 0.000 1.037 188 V CA -0.528 61.586 62.300 -0.309 0.000 0.872 188 V CB -0.065 31.639 31.823 -0.199 0.000 1.002 188 V HN 0.122 nan 8.190 nan 0.000 0.464 189 Y N 2.994 123.038 120.300 -0.426 0.000 2.328 189 Y HA 0.739 5.289 4.550 -0.000 0.000 0.336 189 Y C 0.333 176.098 175.900 -0.225 0.000 0.960 189 Y CA -0.477 57.398 58.100 -0.375 0.000 1.134 189 Y CB 2.060 40.136 38.460 -0.640 0.000 1.166 189 Y HN 0.703 nan 8.280 nan 0.000 0.464 190 A N 2.229 125.128 122.820 0.131 0.000 2.393 190 A HA 0.632 4.952 4.320 -0.000 0.000 0.306 190 A C -1.432 176.147 177.584 -0.008 0.000 1.050 190 A CA -0.707 51.361 52.037 0.051 0.000 0.724 190 A CB 0.957 19.941 19.000 -0.027 0.000 1.248 190 A HN 0.850 nan 8.150 nan 0.000 0.424 191 c N 2.075 120.547 118.600 -0.214 0.000 2.303 191 c HA 0.690 5.260 4.570 -0.000 0.000 0.326 191 c C -0.140 173.739 174.090 -0.351 0.000 1.285 191 c CA -0.307 55.672 56.329 -0.583 0.000 1.675 191 c CB -0.015 42.119 42.510 -0.627 0.000 2.289 191 c HN 0.871 nan 8.230 nan 0.000 0.512 192 E N 4.718 124.706 120.200 -0.353 0.000 2.114 192 E HA 0.506 4.856 4.350 -0.000 0.000 0.266 192 E C -1.294 175.180 176.600 -0.211 0.000 0.896 192 E CA -0.256 56.013 56.400 -0.218 0.000 0.750 192 E CB 1.415 31.025 29.700 -0.151 0.000 1.121 192 E HN 0.656 nan 8.360 nan 0.000 0.413 193 V N 3.883 123.687 119.914 -0.183 0.000 2.398 193 V HA 0.341 4.461 4.120 -0.000 0.000 0.286 193 V C -0.024 175.994 176.094 -0.127 0.000 1.026 193 V CA -0.503 61.692 62.300 -0.175 0.000 0.868 193 V CB 1.761 33.468 31.823 -0.194 0.000 0.982 193 V HN 0.646 nan 8.190 nan 0.000 0.443 194 T N 4.953 119.440 114.554 -0.113 0.000 2.786 194 T HA 0.515 4.865 4.350 -0.000 0.000 0.283 194 T C -0.793 173.877 174.700 -0.049 0.000 0.992 194 T CA -0.308 61.744 62.100 -0.079 0.000 0.954 194 T CB 0.383 69.204 68.868 -0.078 0.000 0.934 194 T HN 0.789 nan 8.240 nan 0.000 0.440 195 H N 1.934 120.908 119.070 -0.160 0.000 3.038 195 H HA 0.211 4.767 4.556 -0.000 0.000 0.362 195 H C 0.632 175.895 175.328 -0.108 0.000 1.167 195 H CA -0.470 55.474 56.048 -0.174 0.000 1.197 195 H CB 2.043 31.648 29.762 -0.262 0.000 1.840 195 H HN 0.655 nan 8.280 nan 0.000 0.540 196 Q N 2.471 121.846 119.800 -0.708 0.000 2.173 196 Q HA -0.128 4.212 4.340 -0.000 0.000 0.208 196 Q C 1.461 177.339 176.000 -0.204 0.000 0.989 196 Q CA 2.235 57.779 55.803 -0.432 0.000 0.872 196 Q CB -0.228 28.233 28.738 -0.460 0.000 0.909 196 Q HN 0.825 nan 8.270 nan 0.000 0.420 197 G N -0.666 108.096 108.800 -0.064 0.000 2.920 197 G HA2 0.114 4.074 3.960 -0.000 0.000 0.208 197 G HA3 0.114 4.074 3.960 -0.000 0.000 0.208 197 G C 0.074 175.045 174.900 0.119 0.000 1.159 197 G CA -0.115 45.085 45.100 0.165 0.000 0.784 197 G HN 0.087 nan 8.290 nan 0.000 0.535 198 L N -0.088 121.185 121.223 0.083 0.000 2.313 198 L HA 0.510 4.850 4.340 -0.000 0.000 0.268 198 L C 0.346 177.210 176.870 -0.010 0.000 1.010 198 L CA -0.613 54.241 54.840 0.023 0.000 0.814 198 L CB 1.999 44.061 42.059 0.005 0.000 1.304 198 L HN -0.207 nan 8.230 nan 0.000 0.441 199 S N 0.683 116.371 115.700 -0.019 0.000 3.483 199 S HA 0.233 4.703 4.470 -0.000 0.000 0.274 199 S C 0.052 174.630 174.600 -0.036 0.000 1.289 199 S CA -0.342 57.842 58.200 -0.027 0.000 0.938 199 S CB -0.377 62.809 63.200 -0.024 0.000 1.453 199 S HN 0.576 nan 8.310 nan 0.000 0.494 200 S N 4.678 120.353 115.700 -0.041 0.000 2.585 200 S HA 0.335 4.805 4.470 -0.000 0.000 0.273 200 S C -1.617 172.954 174.600 -0.049 0.000 1.339 200 S CA -0.916 57.254 58.200 -0.050 0.000 1.028 200 S CB 0.077 63.244 63.200 -0.056 0.000 0.906 200 S HN 0.505 nan 8.310 nan 0.000 0.528 201 P HA 0.434 nan 4.420 nan 0.000 0.281 201 P C -1.283 175.977 177.300 -0.067 0.000 1.249 201 P CA -0.469 62.592 63.100 -0.066 0.000 0.810 201 P CB 0.605 32.265 31.700 -0.068 0.000 1.008 202 V N 1.595 121.460 119.914 -0.082 0.000 2.555 202 V HA 0.378 4.498 4.120 -0.000 0.000 0.302 202 V C 0.205 176.239 176.094 -0.100 0.000 1.038 202 V CA -0.306 61.944 62.300 -0.083 0.000 0.887 202 V CB 1.936 33.707 31.823 -0.087 0.000 0.991 202 V HN 0.609 nan 8.190 nan 0.000 0.434 203 T N 4.349 118.852 114.554 -0.086 0.000 2.779 203 T HA 0.470 4.820 4.350 -0.000 0.000 0.280 203 T C -0.423 174.232 174.700 -0.076 0.000 0.987 203 T CA -0.568 61.478 62.100 -0.089 0.000 0.966 203 T CB 1.206 70.032 68.868 -0.070 0.000 0.933 203 T HN 0.536 nan 8.240 nan 0.000 0.442 204 K N 2.651 123.000 120.400 -0.084 0.000 2.307 204 K HA 0.596 4.916 4.320 -0.000 0.000 0.263 204 K C -0.375 176.234 176.600 0.015 0.000 0.973 204 K CA -0.420 55.841 56.287 -0.043 0.000 0.846 204 K CB 0.767 33.224 32.500 -0.071 0.000 1.100 204 K HN 0.713 nan 8.250 nan 0.000 0.438 205 S N 2.835 118.573 115.700 0.063 0.000 2.667 205 S HA 0.837 5.307 4.470 -0.000 0.000 0.292 205 S C -0.902 173.834 174.600 0.225 0.000 1.126 205 S CA -0.865 57.392 58.200 0.096 0.000 0.881 205 S CB 0.873 64.079 63.200 0.010 0.000 1.132 205 S HN 0.486 nan 8.310 nan 0.000 0.492 206 F N -0.799 119.235 119.950 0.140 0.000 2.662 206 F HA 0.704 5.231 4.527 -0.000 0.000 0.312 206 F C -1.303 174.598 175.800 0.167 0.000 1.113 206 F CA -1.088 56.994 58.000 0.137 0.000 0.951 206 F CB 1.109 40.195 39.000 0.144 0.000 1.344 206 F HN 0.489 nan 8.300 nan 0.000 0.462 207 N N 2.407 121.299 118.700 0.319 0.000 2.408 207 N HA 0.314 5.054 4.740 -0.000 0.000 0.280 207 N C -0.564 175.173 175.510 0.379 0.000 1.002 207 N CA -0.635 52.541 53.050 0.211 0.000 0.907 207 N CB 2.210 40.775 38.487 0.129 0.000 1.161 207 N HN 0.750 nan 8.380 nan 0.000 0.488 208 R N 0.000 120.689 120.500 0.315 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.278 56.100 0.296 0.000 0.921 208 R CB 0.000 30.362 30.300 0.103 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535