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 3cbf_1_B DATA FIRST_RESID 5 DATA SEQUENCE SWSEAFGKGA GRIQASTIRE LLKLTQRPGI LSFAGGLPAP ELFPKEEAAE DATA SEQUENCE AAARILREKG EVALQYSPTE GYAPLRAFVA EWIGVRPEEV LITTGSQQAL DATA SEQUENCE DLVGKVFLDE GSPVLLEAPS YMGAIQAFRL QGPRFLTVPA GEEGPDLDAL DATA SEQUENCE EEVLKRERPR FLYLIPSFQN PTGGLTPLPA RKRLLQMVME RGLVVVEDDA DATA SEQUENCE YRELYFGEAR LPSLFELARE AGYPGVIYLG SFSKVLSPGL RVAFAVAHPE DATA SEQUENCE ALQKLVQAKQ GADLHTPMLN QMLVHELLKE GFSERLERVR RVYREKAQAM DATA SEQUENCE LHALDREVPK EVRYTRPKGG MFVWMELPKG LSAEGLFRRA LEENVAFVPG DATA SEQUENCE GPFFANGGGE NTLRLSYATL DREGIAEGVR RLGRALKGLL AL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.314 174.600 -0.476 0.000 1.055 5 S CA 0.000 57.991 58.200 -0.349 0.000 1.107 5 S CB 0.000 63.084 63.200 -0.193 0.000 0.593 6 W N 2.983 124.090 121.300 -0.322 0.000 2.381 6 W HA -0.094 4.560 4.660 -0.010 0.000 0.301 6 W C 2.705 178.632 176.519 -0.987 0.000 1.205 6 W CA 1.478 58.395 57.345 -0.712 0.000 1.285 6 W CB -0.401 28.662 29.460 -0.662 0.000 1.133 6 W HN 0.867 nan 8.180 nan 0.000 0.521 7 S N 0.135 115.683 115.700 -0.253 0.000 2.370 7 S HA -0.272 4.193 4.470 -0.009 0.000 0.226 7 S C 1.583 176.148 174.600 -0.058 0.000 1.033 7 S CA 1.618 59.783 58.200 -0.058 0.000 1.011 7 S CB -0.636 62.600 63.200 0.061 0.000 0.852 7 S HN 0.237 nan 8.310 nan 0.000 0.457 8 E N 1.965 122.096 120.200 -0.114 0.000 2.150 8 E HA 0.112 4.457 4.350 -0.009 0.000 0.193 8 E C 2.041 178.584 176.600 -0.094 0.000 0.985 8 E CA 1.095 57.443 56.400 -0.086 0.000 0.814 8 E CB -0.625 29.013 29.700 -0.103 0.000 0.752 8 E HN 0.619 nan 8.360 nan 0.000 0.466 9 A N -0.169 122.531 122.820 -0.199 0.000 1.968 9 A HA 0.026 4.341 4.320 -0.009 0.000 0.217 9 A C 0.383 178.008 177.584 0.068 0.000 1.169 9 A CA 0.296 52.249 52.037 -0.139 0.000 0.638 9 A CB -0.433 18.397 19.000 -0.284 0.000 0.812 9 A HN 0.166 nan 8.150 nan 0.000 0.446 10 F N 0.210 120.242 119.950 0.137 0.000 2.496 10 F HA 0.452 4.973 4.527 -0.010 0.000 0.344 10 F C 1.407 177.250 175.800 0.071 0.000 1.155 10 F CA -0.518 57.554 58.000 0.121 0.000 1.302 10 F CB -0.123 38.947 39.000 0.116 0.000 1.159 10 F HN 0.147 nan 8.300 nan 0.000 0.595 11 G N 1.684 110.647 108.800 0.271 0.000 2.563 11 G HA2 0.212 4.167 3.960 -0.009 0.000 0.283 11 G HA3 0.212 4.167 3.960 -0.009 0.000 0.283 11 G C 0.700 175.667 174.900 0.111 0.000 1.309 11 G CA -0.606 44.580 45.100 0.145 0.000 1.022 11 G HN 0.627 nan 8.290 nan 0.000 0.501 12 K N -0.380 120.063 120.400 0.070 0.000 2.097 12 K HA -0.078 4.237 4.320 -0.009 0.000 0.206 12 K C 2.630 179.250 176.600 0.033 0.000 1.049 12 K CA 1.143 57.460 56.287 0.051 0.000 0.933 12 K CB -0.301 32.221 32.500 0.037 0.000 0.717 12 K HN 0.479 nan 8.250 nan 0.000 0.442 13 G N 1.562 110.374 108.800 0.021 0.000 2.469 13 G HA2 -0.326 3.628 3.960 -0.009 0.000 0.219 13 G HA3 -0.326 3.628 3.960 -0.009 0.000 0.219 13 G C 1.638 176.514 174.900 -0.040 0.000 1.150 13 G CA 1.137 46.234 45.100 -0.005 0.000 0.763 13 G HN 0.374 nan 8.290 nan 0.000 0.561 14 A N 0.738 123.519 122.820 -0.065 0.000 1.933 14 A HA 0.157 4.472 4.320 -0.009 0.000 0.218 14 A C 2.689 180.224 177.584 -0.082 0.000 1.175 14 A CA 2.041 53.973 52.037 -0.175 0.000 0.628 14 A CB -0.937 17.863 19.000 -0.333 0.000 0.814 14 A HN 0.575 nan 8.150 nan 0.000 0.444 15 G N -0.755 108.048 108.800 0.004 0.000 2.471 15 G HA2 -0.148 3.806 3.960 -0.009 0.000 0.219 15 G HA3 -0.148 3.806 3.960 -0.009 0.000 0.219 15 G C 1.688 176.595 174.900 0.012 0.000 1.125 15 G CA 0.750 45.867 45.100 0.028 0.000 0.775 15 G HN 0.601 nan 8.290 nan 0.000 0.548 16 R N -0.644 119.858 120.500 0.003 0.000 2.210 16 R HA 0.273 4.608 4.340 -0.009 0.000 0.203 16 R C 0.439 176.731 176.300 -0.013 0.000 1.010 16 R CA -0.251 55.856 56.100 0.011 0.000 1.008 16 R CB 0.164 30.480 30.300 0.026 0.000 0.923 16 R HN 0.279 nan 8.270 nan 0.000 0.469 17 I N 2.215 122.758 120.570 -0.046 0.000 2.517 17 I HA -0.045 4.120 4.170 -0.009 0.000 0.285 17 I C -0.007 176.066 176.117 -0.073 0.000 1.106 17 I CA 0.754 62.009 61.300 -0.074 0.000 1.402 17 I CB 0.581 38.510 38.000 -0.119 0.000 1.399 17 I HN 0.104 nan 8.210 nan 0.000 0.535 18 Q N 4.646 124.401 119.800 -0.076 0.000 2.421 18 Q HA 0.657 4.992 4.340 -0.009 0.000 0.280 18 Q C -0.760 175.183 176.000 -0.094 0.000 1.085 18 Q CA -1.027 54.730 55.803 -0.077 0.000 0.807 18 Q CB 2.373 31.069 28.738 -0.069 0.000 1.405 18 Q HN 0.747 nan 8.270 nan 0.000 0.419 19 A N 1.232 123.998 122.820 -0.090 0.000 2.445 19 A HA 0.320 4.635 4.320 -0.009 0.000 0.242 19 A C 0.060 177.573 177.584 -0.119 0.000 1.075 19 A CA -0.018 51.962 52.037 -0.095 0.000 0.777 19 A CB 0.634 19.587 19.000 -0.079 0.000 1.013 19 A HN 0.517 nan 8.150 nan 0.000 0.493 20 S N 0.485 116.110 115.700 -0.125 0.000 2.513 20 S HA 0.302 4.767 4.470 -0.009 0.000 0.276 20 S C 1.519 176.037 174.600 -0.137 0.000 1.254 20 S CA 0.056 58.161 58.200 -0.158 0.000 1.053 20 S CB 0.457 63.562 63.200 -0.158 0.000 0.958 20 S HN 1.157 nan 8.310 nan 0.000 0.491 21 T N 3.750 118.201 114.554 -0.172 0.000 2.867 21 T HA -0.074 4.270 4.350 -0.009 0.000 0.268 21 T C 1.771 176.415 174.700 -0.094 0.000 1.057 21 T CA 1.211 63.222 62.100 -0.149 0.000 1.136 21 T CB -0.571 68.183 68.868 -0.189 0.000 0.874 21 T HN 0.658 nan 8.240 nan 0.000 0.466 22 I N 0.774 121.292 120.570 -0.087 0.000 2.179 22 I HA -0.137 4.027 4.170 -0.009 0.000 0.242 22 I C 3.196 179.329 176.117 0.027 0.000 1.088 22 I CA 1.152 62.461 61.300 0.015 0.000 1.357 22 I CB -0.291 37.751 38.000 0.069 0.000 1.051 22 I HN 0.106 nan 8.210 nan 0.000 0.409 23 R N 0.665 121.161 120.500 -0.007 0.000 2.081 23 R HA -0.129 4.206 4.340 -0.009 0.000 0.235 23 R C 2.113 178.413 176.300 -0.000 0.000 1.131 23 R CA 1.183 57.284 56.100 0.002 0.000 0.960 23 R CB -0.548 29.738 30.300 -0.024 0.000 0.856 23 R HN 0.409 nan 8.270 nan 0.000 0.436 24 E N 0.888 121.076 120.200 -0.021 0.000 2.106 24 E HA -0.086 4.259 4.350 -0.009 0.000 0.192 24 E C 2.227 178.832 176.600 0.008 0.000 0.984 24 E CA 0.602 56.991 56.400 -0.017 0.000 0.806 24 E CB -0.234 29.441 29.700 -0.042 0.000 0.750 24 E HN 0.304 nan 8.360 nan 0.000 0.458 25 L N 0.546 121.780 121.223 0.018 0.000 2.191 25 L HA -0.173 4.162 4.340 -0.009 0.000 0.212 25 L C 2.430 179.345 176.870 0.074 0.000 1.103 25 L CA 0.286 55.163 54.840 0.062 0.000 0.769 25 L CB -0.313 41.799 42.059 0.088 0.000 0.908 25 L HN 0.133 nan 8.230 nan 0.000 0.438 26 L N 0.101 121.362 121.223 0.063 0.000 2.127 26 L HA -0.224 4.111 4.340 -0.009 0.000 0.211 26 L C 2.388 179.288 176.870 0.050 0.000 1.089 26 L CA 1.787 56.666 54.840 0.065 0.000 0.757 26 L CB -0.472 41.624 42.059 0.062 0.000 0.899 26 L HN 0.136 nan 8.230 nan 0.000 0.434 27 K N -1.077 119.347 120.400 0.039 0.000 2.147 27 K HA -0.174 4.141 4.320 -0.009 0.000 0.205 27 K C 1.983 178.603 176.600 0.034 0.000 1.049 27 K CA 1.490 57.795 56.287 0.030 0.000 0.936 27 K CB -0.341 32.171 32.500 0.020 0.000 0.722 27 K HN 0.265 nan 8.250 nan 0.000 0.446 28 L N 1.211 122.462 121.223 0.046 0.000 2.023 28 L HA -0.145 4.189 4.340 -0.009 0.000 0.205 28 L C 2.471 179.367 176.870 0.043 0.000 1.073 28 L CA 2.052 56.922 54.840 0.050 0.000 0.745 28 L CB -0.760 41.347 42.059 0.080 0.000 0.900 28 L HN 0.288 nan 8.230 nan 0.000 0.435 29 T N -2.422 112.165 114.554 0.055 0.000 2.995 29 T HA -0.220 4.125 4.350 -0.009 0.000 0.269 29 T C 1.620 176.341 174.700 0.035 0.000 1.091 29 T CA 1.045 63.173 62.100 0.047 0.000 1.128 29 T CB -0.628 68.281 68.868 0.068 0.000 0.891 29 T HN 0.702 nan 8.240 nan 0.000 0.492 30 Q N 0.617 120.440 119.800 0.039 0.000 2.482 30 Q HA 0.107 4.442 4.340 -0.009 0.000 0.209 30 Q C 0.621 176.635 176.000 0.023 0.000 0.961 30 Q CA -0.085 55.739 55.803 0.034 0.000 0.945 30 Q CB -0.288 28.474 28.738 0.039 0.000 1.012 30 Q HN 0.440 nan 8.270 nan 0.000 0.515 31 R N 2.134 122.645 120.500 0.018 0.000 2.441 31 R HA 0.304 4.639 4.340 -0.009 0.000 0.284 31 R C -2.377 173.926 176.300 0.005 0.000 1.070 31 R CA -1.975 54.131 56.100 0.011 0.000 1.047 31 R CB 0.178 30.484 30.300 0.010 0.000 1.016 31 R HN 0.114 nan 8.270 nan 0.000 0.477 32 P HA 0.050 nan 4.420 nan 0.000 0.268 32 P C 0.556 177.853 177.300 -0.006 0.000 1.205 32 P CA 0.445 63.544 63.100 -0.001 0.000 0.771 32 P CB 0.868 32.568 31.700 0.000 0.000 0.858 33 G N 2.042 110.835 108.800 -0.011 0.000 2.217 33 G HA2 -0.192 3.762 3.960 -0.009 0.000 0.246 33 G HA3 -0.192 3.762 3.960 -0.009 0.000 0.246 33 G C 0.104 174.992 174.900 -0.020 0.000 0.990 33 G CA -0.482 44.610 45.100 -0.014 0.000 0.627 33 G HN 0.475 nan 8.290 nan 0.000 0.522 34 I N 1.962 122.519 120.570 -0.021 0.000 2.416 34 I HA 0.321 4.486 4.170 -0.009 0.000 0.288 34 I C 0.906 176.991 176.117 -0.053 0.000 1.051 34 I CA -0.519 60.764 61.300 -0.029 0.000 1.375 34 I CB 0.936 38.927 38.000 -0.016 0.000 1.407 34 I HN 0.052 nan 8.210 nan 0.000 0.516 35 L N 5.845 127.024 121.223 -0.072 0.000 2.312 35 L HA 0.178 4.513 4.340 -0.009 0.000 0.287 35 L C 0.661 177.397 176.870 -0.225 0.000 1.091 35 L CA -0.056 54.687 54.840 -0.162 0.000 0.846 35 L CB 0.699 42.672 42.059 -0.143 0.000 1.219 35 L HN 0.582 nan 8.230 nan 0.000 0.439 36 S N 3.244 118.802 115.700 -0.236 0.000 2.422 36 S HA 0.427 4.892 4.470 -0.009 0.000 0.298 36 S C 0.065 174.516 174.600 -0.249 0.000 1.118 36 S CA -0.467 57.654 58.200 -0.131 0.000 1.083 36 S CB 0.160 63.351 63.200 -0.014 0.000 0.971 36 S HN 0.429 nan 8.310 nan 0.000 0.478 37 F N 3.672 123.729 119.950 0.179 0.000 2.850 37 F HA 0.428 4.950 4.527 -0.009 0.000 0.306 37 F C 1.163 177.126 175.800 0.271 0.000 1.162 37 F CA -0.359 57.769 58.000 0.213 0.000 1.327 37 F CB 0.028 39.163 39.000 0.225 0.000 0.953 37 F HN 0.694 nan 8.300 nan 0.000 0.507 38 A N 0.402 123.433 122.820 0.351 0.000 3.669 38 A HA 0.612 4.927 4.320 -0.009 0.000 0.190 38 A C 1.435 179.219 177.584 0.333 0.000 1.964 38 A CA 0.271 52.515 52.037 0.345 0.000 1.580 38 A CB -1.169 17.990 19.000 0.266 0.000 1.200 38 A HN 0.260 nan 8.150 nan 0.000 0.359 39 G N -0.696 108.263 108.800 0.266 0.000 2.474 39 G HA2 0.384 4.338 3.960 -0.009 0.000 0.233 39 G HA3 0.384 4.338 3.960 -0.009 0.000 0.233 39 G C 0.627 175.710 174.900 0.305 0.000 1.278 39 G CA 0.171 45.438 45.100 0.278 0.000 0.861 39 G HN 1.170 nan 8.290 nan 0.000 0.567 40 G N 0.740 109.769 108.800 0.381 0.000 3.197 40 G HA2 0.355 4.309 3.960 -0.009 0.000 0.257 40 G HA3 0.355 4.309 3.960 -0.009 0.000 0.257 40 G C 0.066 175.070 174.900 0.173 0.000 0.835 40 G CA -0.438 44.825 45.100 0.272 0.000 2.001 40 G HN 0.361 nan 8.290 nan 0.000 0.625 41 L N 2.028 123.349 121.223 0.163 0.000 2.281 41 L HA 0.351 4.685 4.340 -0.009 0.000 0.285 41 L C -1.897 175.063 176.870 0.150 0.000 1.074 41 L CA -1.697 53.242 54.840 0.165 0.000 0.817 41 L CB 1.625 43.777 42.059 0.155 0.000 1.168 41 L HN 0.098 nan 8.230 nan 0.000 0.434 42 P HA 0.074 nan 4.420 nan 0.000 0.269 42 P C -0.814 176.436 177.300 -0.084 0.000 1.215 42 P CA -0.407 62.784 63.100 0.151 0.000 0.780 42 P CB 0.529 32.337 31.700 0.179 0.000 0.898 43 A N 4.995 127.734 122.820 -0.134 0.000 2.537 43 A HA 0.121 4.436 4.320 -0.009 0.000 0.260 43 A C -1.229 176.049 177.584 -0.510 0.000 1.082 43 A CA -0.471 51.416 52.037 -0.251 0.000 0.765 43 A CB -1.041 17.793 19.000 -0.278 0.000 1.019 43 A HN 0.441 nan 8.150 nan 0.000 0.507 44 P HA -0.240 nan 4.420 nan 0.000 0.216 44 P C 1.418 178.503 177.300 -0.359 0.000 1.150 44 P CA 1.649 64.476 63.100 -0.455 0.000 0.843 44 P CB 0.159 31.809 31.700 -0.083 0.000 0.787 45 E N -0.441 119.615 120.200 -0.241 0.000 2.338 45 E HA -0.140 4.205 4.350 -0.009 0.000 0.197 45 E C 1.402 177.905 176.600 -0.162 0.000 1.007 45 E CA 1.042 57.353 56.400 -0.148 0.000 0.849 45 E CB -0.956 28.674 29.700 -0.117 0.000 0.774 45 E HN 0.208 nan 8.360 nan 0.000 0.506 46 L N 0.447 121.501 121.223 -0.282 0.000 2.492 46 L HA 0.125 4.459 4.340 -0.009 0.000 0.223 46 L C 0.361 177.197 176.870 -0.057 0.000 1.132 46 L CA 0.399 55.122 54.840 -0.195 0.000 0.850 46 L CB -0.630 41.291 42.059 -0.231 0.000 0.966 46 L HN -0.048 nan 8.230 nan 0.000 0.454 47 F N 2.062 122.019 119.950 0.012 0.000 2.506 47 F HA 0.210 4.733 4.527 -0.008 0.000 0.371 47 F C -1.328 174.475 175.800 0.004 0.000 1.078 47 F CA -3.068 54.941 58.000 0.016 0.000 1.195 47 F CB -0.518 38.491 39.000 0.015 0.000 1.099 47 F HN 0.029 nan 8.300 nan 0.000 0.548 48 P HA 0.078 nan 4.420 nan 0.000 0.225 48 P C 0.422 177.760 177.300 0.064 0.000 1.813 48 P CA -0.230 62.928 63.100 0.095 0.000 1.013 48 P CB -0.015 31.722 31.700 0.063 0.000 1.961 49 K N 0.861 121.308 120.400 0.080 0.000 2.097 49 K HA -0.188 4.126 4.320 -0.009 0.000 0.206 49 K C 1.057 177.663 176.600 0.009 0.000 1.049 49 K CA 1.345 57.654 56.287 0.037 0.000 0.933 49 K CB -0.270 32.261 32.500 0.052 0.000 0.717 49 K HN 0.043 nan 8.250 nan 0.000 0.442 50 E N 1.415 121.623 120.200 0.014 0.000 2.051 50 E HA -0.183 4.161 4.350 -0.009 0.000 0.192 50 E C 2.068 178.663 176.600 -0.009 0.000 0.991 50 E CA 1.572 57.972 56.400 0.001 0.000 0.799 50 E CB -0.106 29.596 29.700 0.004 0.000 0.748 50 E HN 0.525 nan 8.360 nan 0.000 0.449 51 E N 0.305 120.500 120.200 -0.008 0.000 2.077 51 E HA -0.193 4.152 4.350 -0.009 0.000 0.193 51 E C 1.981 178.560 176.600 -0.035 0.000 0.989 51 E CA 0.986 57.374 56.400 -0.020 0.000 0.800 51 E CB -0.096 29.594 29.700 -0.017 0.000 0.746 51 E HN 0.255 nan 8.360 nan 0.000 0.452 52 A N 1.244 124.043 122.820 -0.034 0.000 1.902 52 A HA -0.100 4.215 4.320 -0.009 0.000 0.217 52 A C 2.404 179.956 177.584 -0.053 0.000 1.181 52 A CA 1.736 53.741 52.037 -0.053 0.000 0.623 52 A CB -0.773 18.193 19.000 -0.056 0.000 0.818 52 A HN 0.413 nan 8.150 nan 0.000 0.443 53 A N -0.392 122.404 122.820 -0.040 0.000 1.883 53 A HA -0.227 4.088 4.320 -0.009 0.000 0.217 53 A C 2.105 179.667 177.584 -0.038 0.000 1.186 53 A CA 1.962 53.976 52.037 -0.037 0.000 0.624 53 A CB -0.505 18.479 19.000 -0.027 0.000 0.822 53 A HN 0.536 nan 8.150 nan 0.000 0.444 54 E N 0.321 120.500 120.200 -0.035 0.000 2.077 54 E HA -0.135 4.210 4.350 -0.009 0.000 0.193 54 E C 2.194 178.768 176.600 -0.042 0.000 0.989 54 E CA 1.359 57.739 56.400 -0.034 0.000 0.800 54 E CB -0.350 29.332 29.700 -0.030 0.000 0.746 54 E HN 0.462 nan 8.360 nan 0.000 0.452 55 A N 1.221 124.009 122.820 -0.052 0.000 1.898 55 A HA -0.004 4.311 4.320 -0.009 0.000 0.216 55 A C 2.443 179.986 177.584 -0.068 0.000 1.181 55 A CA 1.976 53.974 52.037 -0.065 0.000 0.620 55 A CB -0.672 18.278 19.000 -0.083 0.000 0.819 55 A HN 0.355 nan 8.150 nan 0.000 0.442 56 A N -0.015 122.764 122.820 -0.068 0.000 1.877 56 A HA 0.160 4.474 4.320 -0.009 0.000 0.216 56 A C 2.513 180.062 177.584 -0.059 0.000 1.186 56 A CA 2.098 54.093 52.037 -0.070 0.000 0.620 56 A CB -1.054 17.905 19.000 -0.068 0.000 0.822 56 A HN 1.047 nan 8.150 nan 0.000 0.443 57 A N -0.337 122.453 122.820 -0.048 0.000 1.902 57 A HA -0.186 4.129 4.320 -0.009 0.000 0.217 57 A C 2.250 179.810 177.584 -0.038 0.000 1.181 57 A CA 1.888 53.901 52.037 -0.040 0.000 0.623 57 A CB -0.485 18.495 19.000 -0.033 0.000 0.818 57 A HN 0.564 nan 8.150 nan 0.000 0.443 58 R N -0.390 120.086 120.500 -0.040 0.000 2.075 58 R HA -0.044 4.290 4.340 -0.009 0.000 0.232 58 R C 1.946 178.223 176.300 -0.039 0.000 1.126 58 R CA 1.623 57.702 56.100 -0.035 0.000 0.963 58 R CB -0.402 29.877 30.300 -0.035 0.000 0.858 58 R HN 0.539 nan 8.270 nan 0.000 0.435 59 I N 0.677 121.215 120.570 -0.052 0.000 2.163 59 I HA -0.318 3.847 4.170 -0.009 0.000 0.243 59 I C 2.051 178.134 176.117 -0.056 0.000 1.085 59 I CA 1.318 62.581 61.300 -0.062 0.000 1.347 59 I CB -0.147 37.797 38.000 -0.093 0.000 1.044 59 I HN 0.232 nan 8.210 nan 0.000 0.408 60 L N -0.207 120.983 121.223 -0.054 0.000 2.156 60 L HA -0.123 4.212 4.340 -0.009 0.000 0.208 60 L C 2.696 179.544 176.870 -0.036 0.000 1.095 60 L CA 1.113 55.924 54.840 -0.048 0.000 0.770 60 L CB -0.469 41.561 42.059 -0.048 0.000 0.914 60 L HN 0.116 nan 8.230 nan 0.000 0.439 61 R N -0.007 120.474 120.500 -0.031 0.000 2.062 61 R HA -0.111 4.224 4.340 -0.009 0.000 0.229 61 R C 2.044 178.332 176.300 -0.019 0.000 1.128 61 R CA 1.367 57.453 56.100 -0.023 0.000 0.960 61 R CB -0.115 30.172 30.300 -0.021 0.000 0.855 61 R HN 0.439 nan 8.270 nan 0.000 0.432 62 E N -0.123 120.066 120.200 -0.019 0.000 2.250 62 E HA -0.029 4.316 4.350 -0.009 0.000 0.192 62 E C 0.604 177.199 176.600 -0.009 0.000 0.986 62 E CA 0.685 57.078 56.400 -0.011 0.000 0.849 62 E CB 0.438 30.133 29.700 -0.008 0.000 0.797 62 E HN 0.163 nan 8.360 nan 0.000 0.482 63 K N -0.272 120.117 120.400 -0.018 0.000 2.644 63 K HA 0.168 4.482 4.320 -0.009 0.000 0.198 63 K C 1.173 177.754 176.600 -0.032 0.000 1.113 63 K CA -0.013 56.264 56.287 -0.017 0.000 1.073 63 K CB 1.388 33.880 32.500 -0.014 0.000 0.811 63 K HN 0.041 nan 8.250 nan 0.000 0.508 64 G N 2.530 111.311 108.800 -0.032 0.000 2.475 64 G HA2 -0.303 3.651 3.960 -0.009 0.000 0.220 64 G HA3 -0.303 3.651 3.960 -0.009 0.000 0.220 64 G C 1.422 176.301 174.900 -0.034 0.000 1.125 64 G CA 1.112 46.189 45.100 -0.038 0.000 0.755 64 G HN 0.415 nan 8.290 nan 0.000 0.565 65 E N 0.806 120.992 120.200 -0.023 0.000 2.338 65 E HA -0.038 4.307 4.350 -0.009 0.000 0.197 65 E C 2.244 178.835 176.600 -0.015 0.000 1.007 65 E CA 0.940 57.330 56.400 -0.016 0.000 0.849 65 E CB -0.498 29.198 29.700 -0.007 0.000 0.774 65 E HN 0.352 nan 8.360 nan 0.000 0.506 66 V N 1.413 121.315 119.914 -0.019 0.000 2.492 66 V HA 0.056 4.171 4.120 -0.009 0.000 0.241 66 V C 2.593 178.658 176.094 -0.049 0.000 1.041 66 V CA 1.264 63.552 62.300 -0.020 0.000 1.057 66 V CB -0.489 31.334 31.823 0.000 0.000 0.711 66 V HN 0.382 nan 8.190 nan 0.000 0.468 67 A N -0.183 122.595 122.820 -0.071 0.000 1.972 67 A HA -0.079 4.236 4.320 -0.009 0.000 0.219 67 A C 2.044 179.590 177.584 -0.063 0.000 1.169 67 A CA 1.583 53.564 52.037 -0.093 0.000 0.635 67 A CB -0.399 18.540 19.000 -0.103 0.000 0.810 67 A HN 0.518 nan 8.150 nan 0.000 0.446 68 L N -1.322 119.868 121.223 -0.055 0.000 2.607 68 L HA 0.151 4.485 4.340 -0.009 0.000 0.228 68 L C 0.920 177.744 176.870 -0.077 0.000 1.123 68 L CA -0.195 54.608 54.840 -0.062 0.000 0.890 68 L CB 0.083 42.107 42.059 -0.059 0.000 1.103 68 L HN 0.359 nan 8.230 nan 0.000 0.468 69 Q N -0.500 119.269 119.800 -0.052 0.000 2.215 69 Q HA 0.255 4.590 4.340 -0.009 0.000 0.256 69 Q C -0.905 175.091 176.000 -0.007 0.000 0.972 69 Q CA -0.588 55.186 55.803 -0.048 0.000 0.889 69 Q CB 0.763 29.501 28.738 0.001 0.000 1.281 69 Q HN -0.006 nan 8.270 nan 0.000 0.456 70 Y N 0.514 120.858 120.300 0.074 0.000 2.788 70 Y HA 0.228 4.783 4.550 0.009 0.000 0.341 70 Y C 0.617 176.411 175.900 -0.175 0.000 1.258 70 Y CA 0.944 59.100 58.100 0.094 0.000 1.503 70 Y CB 0.575 39.098 38.460 0.105 0.000 1.325 70 Y HN 0.521 nan 8.280 nan 0.000 0.614 71 S N 2.569 118.019 115.700 -0.416 0.000 2.595 71 S HA 0.633 5.097 4.470 -0.009 0.000 0.281 71 S C -2.867 171.553 174.600 -0.301 0.000 1.117 71 S CA -1.806 56.163 58.200 -0.384 0.000 0.873 71 S CB 1.330 64.258 63.200 -0.455 0.000 1.108 71 S HN 0.300 nan 8.310 nan 0.000 0.477 72 P HA 0.159 nan 4.420 nan 0.000 0.267 72 P C 0.562 177.865 177.300 0.005 0.000 1.200 72 P CA 0.032 63.109 63.100 -0.039 0.000 0.772 72 P CB 0.269 31.960 31.700 -0.014 0.000 0.855 73 T N 0.767 115.357 114.554 0.060 0.000 2.759 73 T HA -0.176 4.169 4.350 -0.009 0.000 0.269 73 T C 1.288 176.049 174.700 0.101 0.000 1.042 73 T CA 1.591 63.758 62.100 0.111 0.000 1.140 73 T CB -0.450 68.471 68.868 0.088 0.000 0.864 73 T HN 0.517 nan 8.240 nan 0.000 0.455 74 E N 0.363 120.604 120.200 0.069 0.000 2.204 74 E HA 0.273 4.618 4.350 -0.009 0.000 0.195 74 E C 1.131 177.786 176.600 0.091 0.000 0.990 74 E CA 0.733 57.176 56.400 0.071 0.000 0.821 74 E CB -0.143 29.584 29.700 0.046 0.000 0.750 74 E HN 0.605 nan 8.360 nan 0.000 0.477 75 G N -0.899 107.956 108.800 0.091 0.000 2.392 75 G HA2 -0.156 3.798 3.960 -0.009 0.000 0.677 75 G HA3 -0.156 3.798 3.960 -0.009 0.000 0.677 75 G C -1.529 173.445 174.900 0.123 0.000 1.334 75 G CA -0.719 44.455 45.100 0.124 0.000 0.961 75 G HN 0.066 nan 8.290 nan 0.000 0.616 76 Y N 1.822 122.123 120.300 0.002 0.000 2.729 76 Y HA 0.386 4.930 4.550 -0.011 0.000 0.331 76 Y C 1.656 177.523 175.900 -0.055 0.000 1.208 76 Y CA 1.034 59.112 58.100 -0.036 0.000 1.521 76 Y CB 0.818 39.250 38.460 -0.047 0.000 1.233 76 Y HN 1.151 nan 8.280 nan 0.000 0.539 77 A N 7.489 130.108 122.820 -0.335 0.000 1.883 77 A HA -0.121 4.193 4.320 -0.009 0.000 0.217 77 A C -0.408 176.899 177.584 -0.461 0.000 1.186 77 A CA 1.644 53.488 52.037 -0.322 0.000 0.624 77 A CB -1.721 17.143 19.000 -0.226 0.000 0.822 77 A HN 0.717 nan 8.150 nan 0.000 0.444 78 P HA -0.106 nan 4.420 nan 0.000 0.218 78 P C 1.546 178.406 177.300 -0.734 0.000 1.149 78 P CA 0.622 63.255 63.100 -0.778 0.000 0.817 78 P CB -0.040 31.072 31.700 -0.980 0.000 0.785 79 L N -0.027 120.852 121.223 -0.574 0.000 2.017 79 L HA -0.113 4.222 4.340 -0.009 0.000 0.208 79 L C 2.308 179.203 176.870 0.042 0.000 1.073 79 L CA 1.843 56.600 54.840 -0.138 0.000 0.745 79 L CB -0.883 41.243 42.059 0.111 0.000 0.894 79 L HN -0.204 nan 8.230 nan 0.000 0.432 80 R N -0.528 119.966 120.500 -0.010 0.000 2.091 80 R HA -0.141 4.193 4.340 -0.009 0.000 0.238 80 R C 2.243 178.553 176.300 0.017 0.000 1.136 80 R CA 1.374 57.487 56.100 0.023 0.000 0.959 80 R CB -0.778 29.523 30.300 0.001 0.000 0.856 80 R HN 0.514 nan 8.270 nan 0.000 0.437 81 A N 0.771 123.579 122.820 -0.021 0.000 1.933 81 A HA -0.181 4.133 4.320 -0.009 0.000 0.218 81 A C 1.979 179.619 177.584 0.093 0.000 1.175 81 A CA 1.071 53.113 52.037 0.008 0.000 0.628 81 A CB -0.592 18.389 19.000 -0.032 0.000 0.814 81 A HN 0.380 nan 8.150 nan 0.000 0.444 82 F N 0.607 120.557 119.950 -0.001 0.000 2.102 82 F HA -0.147 4.375 4.527 -0.009 0.000 0.298 82 F C 2.217 178.127 175.800 0.184 0.000 1.105 82 F CA 1.986 60.055 58.000 0.116 0.000 1.239 82 F CB -0.236 38.868 39.000 0.174 0.000 0.991 82 F HN 0.029 nan 8.300 nan 0.000 0.474 83 V N 0.732 120.827 119.914 0.301 0.000 2.295 83 V HA -0.328 3.787 4.120 -0.009 0.000 0.246 83 V C 2.778 178.831 176.094 -0.069 0.000 1.049 83 V CA 1.818 64.164 62.300 0.077 0.000 1.024 83 V CB -1.611 30.077 31.823 -0.226 0.000 0.648 83 V HN 0.505 nan 8.190 nan 0.000 0.447 84 A N -0.513 122.283 122.820 -0.040 0.000 1.892 84 A HA -0.331 3.984 4.320 -0.009 0.000 0.218 84 A C 2.234 179.806 177.584 -0.020 0.000 1.188 84 A CA 2.370 54.385 52.037 -0.037 0.000 0.631 84 A CB -0.587 18.405 19.000 -0.013 0.000 0.822 84 A HN 0.616 nan 8.150 nan 0.000 0.447 85 E N -1.780 118.413 120.200 -0.012 0.000 2.106 85 E HA -0.203 4.141 4.350 -0.009 0.000 0.192 85 E C 1.724 178.347 176.600 0.038 0.000 0.984 85 E CA 1.228 57.623 56.400 -0.007 0.000 0.806 85 E CB -0.227 29.454 29.700 -0.031 0.000 0.750 85 E HN 0.824 nan 8.360 nan 0.000 0.458 86 W N 0.851 122.017 121.300 -0.224 0.000 2.379 86 W HA -0.129 4.525 4.660 -0.010 0.000 0.307 86 W C 1.470 177.953 176.519 -0.060 0.000 1.200 86 W CA 0.915 58.167 57.345 -0.155 0.000 1.297 86 W CB -0.293 29.061 29.460 -0.178 0.000 1.140 86 W HN 0.052 nan 8.180 nan 0.000 0.507 87 I N 0.772 121.256 120.570 -0.144 0.000 2.876 87 I HA 0.162 4.327 4.170 -0.009 0.000 0.264 87 I C 1.863 177.908 176.117 -0.121 0.000 1.204 87 I CA 1.596 62.719 61.300 -0.294 0.000 1.485 87 I CB -1.771 36.009 38.000 -0.367 0.000 1.103 87 I HN 0.268 nan 8.210 nan 0.000 0.446 88 G N 1.823 110.595 108.800 -0.046 0.000 2.207 88 G HA2 -0.118 3.837 3.960 -0.009 0.000 0.216 88 G HA3 -0.118 3.837 3.960 -0.009 0.000 0.216 88 G C 0.203 175.110 174.900 0.011 0.000 1.053 88 G CA 0.317 45.410 45.100 -0.011 0.000 0.764 88 G HN 0.418 nan 8.290 nan 0.000 0.495 89 V N -4.256 115.665 119.914 0.011 0.000 3.139 89 V HA 0.985 5.099 4.120 -0.009 0.000 0.310 89 V C 0.059 176.161 176.094 0.013 0.000 1.260 89 V CA -1.776 60.546 62.300 0.037 0.000 1.064 89 V CB 1.719 33.591 31.823 0.081 0.000 1.160 89 V HN 0.273 nan 8.190 nan 0.000 0.470 90 R N 0.538 121.048 120.500 0.016 0.000 2.598 90 R HA 0.511 4.846 4.340 -0.009 0.000 0.279 90 R C -2.097 174.204 176.300 0.001 0.000 0.984 90 R CA -2.492 53.610 56.100 0.004 0.000 0.999 90 R CB 0.834 31.135 30.300 0.001 0.000 1.114 90 R HN 0.509 nan 8.270 nan 0.000 0.493 91 P HA -0.195 nan 4.420 nan 0.000 0.216 91 P C 0.889 178.187 177.300 -0.002 0.000 1.150 91 P CA 1.288 64.383 63.100 -0.008 0.000 0.843 91 P CB 0.272 31.960 31.700 -0.019 0.000 0.787 92 E N 0.466 120.664 120.200 -0.004 0.000 2.478 92 E HA -0.174 4.171 4.350 -0.009 0.000 0.198 92 E C 0.940 177.544 176.600 0.007 0.000 1.046 92 E CA 1.021 57.420 56.400 -0.001 0.000 0.870 92 E CB -0.743 28.951 29.700 -0.009 0.000 0.818 92 E HN 0.420 nan 8.360 nan 0.000 0.527 93 E N 0.752 120.961 120.200 0.014 0.000 2.479 93 E HA 0.133 4.478 4.350 -0.009 0.000 0.193 93 E C -0.180 176.445 176.600 0.042 0.000 1.049 93 E CA -0.066 56.352 56.400 0.029 0.000 0.870 93 E CB 0.954 30.682 29.700 0.047 0.000 0.944 93 E HN 0.004 nan 8.360 nan 0.000 0.492 94 V N 2.296 122.234 119.914 0.039 0.000 2.398 94 V HA 0.224 4.339 4.120 -0.009 0.000 0.286 94 V C -0.576 175.572 176.094 0.090 0.000 1.026 94 V CA -0.867 61.471 62.300 0.063 0.000 0.868 94 V CB 1.628 33.468 31.823 0.029 0.000 0.982 94 V HN 0.081 nan 8.190 nan 0.000 0.443 95 L N 6.698 127.997 121.223 0.126 0.000 2.313 95 L HA 0.597 4.932 4.340 -0.009 0.000 0.283 95 L C -0.442 176.541 176.870 0.189 0.000 1.013 95 L CA -0.089 54.828 54.840 0.129 0.000 0.816 95 L CB 1.214 43.336 42.059 0.104 0.000 1.236 95 L HN 0.398 nan 8.230 nan 0.000 0.419 96 I N 4.474 125.158 120.570 0.189 0.000 2.416 96 I HA 0.315 4.479 4.170 -0.009 0.000 0.288 96 I C 0.641 176.866 176.117 0.181 0.000 1.051 96 I CA 0.019 61.459 61.300 0.234 0.000 1.375 96 I CB 0.775 38.914 38.000 0.232 0.000 1.407 96 I HN 0.773 nan 8.210 nan 0.000 0.516 97 T N 1.081 115.737 114.554 0.171 0.000 2.930 97 T HA 0.407 4.752 4.350 -0.009 0.000 0.290 97 T C 0.167 174.928 174.700 0.102 0.000 1.052 97 T CA -0.678 61.489 62.100 0.110 0.000 1.017 97 T CB 1.522 70.428 68.868 0.063 0.000 1.137 97 T HN 0.466 nan 8.240 nan 0.000 0.511 98 T N 2.330 116.926 114.554 0.071 0.000 4.104 98 T HA 0.559 4.904 4.350 -0.009 0.000 0.285 98 T C 0.797 175.522 174.700 0.042 0.000 1.346 98 T CA 0.406 62.540 62.100 0.056 0.000 1.158 98 T CB -1.112 67.776 68.868 0.034 0.000 1.290 98 T HN 1.386 nan 8.240 nan 0.000 0.975 99 G N 1.876 110.706 108.800 0.050 0.000 2.755 99 G HA2 -0.217 3.738 3.960 -0.009 0.000 0.686 99 G HA3 -0.217 3.738 3.960 -0.009 0.000 0.686 99 G C 0.859 175.748 174.900 -0.018 0.000 1.427 99 G CA -0.348 44.764 45.100 0.021 0.000 0.873 99 G HN 0.744 nan 8.290 nan 0.000 0.580 100 S N -0.197 115.459 115.700 -0.073 0.000 2.474 100 S HA -0.135 4.330 4.470 -0.009 0.000 0.235 100 S C 2.020 176.602 174.600 -0.030 0.000 0.997 100 S CA 1.769 59.904 58.200 -0.108 0.000 0.949 100 S CB 0.008 63.085 63.200 -0.206 0.000 0.766 100 S HN 1.149 nan 8.310 nan 0.000 0.517 101 Q N 2.007 121.811 119.800 0.008 0.000 2.096 101 Q HA -0.191 4.144 4.340 -0.009 0.000 0.204 101 Q C 2.237 178.246 176.000 0.014 0.000 0.982 101 Q CA 2.211 58.039 55.803 0.041 0.000 0.850 101 Q CB -0.699 28.073 28.738 0.057 0.000 0.901 101 Q HN 0.814 nan 8.270 nan 0.000 0.422 102 Q N -1.014 118.794 119.800 0.013 0.000 2.096 102 Q HA -0.190 4.145 4.340 -0.009 0.000 0.204 102 Q C 1.862 177.878 176.000 0.027 0.000 0.982 102 Q CA 1.694 57.509 55.803 0.019 0.000 0.850 102 Q CB -0.373 28.380 28.738 0.025 0.000 0.901 102 Q HN 0.501 nan 8.270 nan 0.000 0.422 103 A N 0.683 123.511 122.820 0.014 0.000 1.940 103 A HA -0.162 4.153 4.320 -0.009 0.000 0.219 103 A C 2.028 179.645 177.584 0.055 0.000 1.176 103 A CA 1.294 53.342 52.037 0.019 0.000 0.631 103 A CB -0.669 18.315 19.000 -0.027 0.000 0.814 103 A HN 0.466 nan 8.150 nan 0.000 0.446 104 L N -0.700 120.555 121.223 0.053 0.000 2.017 104 L HA -0.204 4.131 4.340 -0.009 0.000 0.208 104 L C 2.448 179.421 176.870 0.173 0.000 1.073 104 L CA 1.767 56.666 54.840 0.099 0.000 0.745 104 L CB -0.741 41.260 42.059 -0.096 0.000 0.894 104 L HN 0.422 nan 8.230 nan 0.000 0.432 105 D N 0.490 120.939 120.400 0.080 0.000 2.116 105 D HA -0.202 4.433 4.640 -0.009 0.000 0.193 105 D C 2.267 178.642 176.300 0.124 0.000 0.998 105 D CA 1.491 55.547 54.000 0.093 0.000 0.836 105 D CB -0.063 40.761 40.800 0.040 0.000 0.951 105 D HN 0.189 nan 8.370 nan 0.000 0.449 106 L N -0.420 120.861 121.223 0.097 0.000 2.046 106 L HA -0.144 4.191 4.340 -0.009 0.000 0.208 106 L C 2.670 179.613 176.870 0.122 0.000 1.077 106 L CA 0.660 55.551 54.840 0.086 0.000 0.747 106 L CB -0.511 41.587 42.059 0.065 0.000 0.896 106 L HN 0.041 nan 8.230 nan 0.000 0.432 107 V N 0.299 120.305 119.914 0.154 0.000 2.427 107 V HA -0.191 3.924 4.120 -0.009 0.000 0.248 107 V C 2.640 178.908 176.094 0.290 0.000 1.051 107 V CA 1.935 64.352 62.300 0.195 0.000 1.048 107 V CB -1.149 30.631 31.823 -0.071 0.000 0.666 107 V HN 0.573 nan 8.190 nan 0.000 0.456 108 G N -0.126 108.859 108.800 0.308 0.000 2.446 108 G HA2 -0.276 3.679 3.960 -0.009 0.000 0.217 108 G HA3 -0.276 3.679 3.960 -0.009 0.000 0.217 108 G C 1.658 176.675 174.900 0.195 0.000 1.168 108 G CA 0.991 46.279 45.100 0.313 0.000 0.771 108 G HN 0.479 nan 8.290 nan 0.000 0.551 109 K N -0.231 120.250 120.400 0.136 0.000 2.097 109 K HA 0.017 4.332 4.320 -0.009 0.000 0.206 109 K C 2.534 179.132 176.600 -0.003 0.000 1.049 109 K CA 1.006 57.328 56.287 0.058 0.000 0.933 109 K CB -0.187 32.336 32.500 0.038 0.000 0.717 109 K HN 0.233 nan 8.250 nan 0.000 0.442 110 V N 0.144 120.032 119.914 -0.044 0.000 2.591 110 V HA -0.137 3.977 4.120 -0.009 0.000 0.249 110 V C 1.454 177.282 176.094 -0.443 0.000 1.053 110 V CA 1.585 63.706 62.300 -0.298 0.000 1.068 110 V CB -0.293 31.256 31.823 -0.458 0.000 0.689 110 V HN 0.174 nan 8.190 nan 0.000 0.462 111 F N -1.324 118.668 119.950 0.069 0.000 2.712 111 F HA 0.396 4.918 4.527 -0.008 0.000 0.297 111 F C 0.759 176.575 175.800 0.026 0.000 1.114 111 F CA -0.016 58.041 58.000 0.096 0.000 1.305 111 F CB 0.349 39.511 39.000 0.270 0.000 1.086 111 F HN -0.068 nan 8.300 nan 0.000 0.599 112 L N 0.777 122.084 121.223 0.140 0.000 2.331 112 L HA 0.481 4.816 4.340 -0.009 0.000 0.275 112 L C -0.819 176.043 176.870 -0.013 0.000 1.022 112 L CA -0.729 54.116 54.840 0.008 0.000 0.812 112 L CB 1.484 43.510 42.059 -0.055 0.000 1.257 112 L HN -0.086 nan 8.230 nan 0.000 0.435 113 D N 0.259 120.632 120.400 -0.044 0.000 2.559 113 D HA 0.156 4.791 4.640 -0.009 0.000 0.250 113 D C -0.840 175.428 176.300 -0.055 0.000 1.135 113 D CA -0.624 53.354 54.000 -0.037 0.000 0.955 113 D CB 1.891 42.674 40.800 -0.029 0.000 1.442 113 D HN 0.436 nan 8.370 nan 0.000 0.471 114 E N -0.065 120.112 120.200 -0.038 0.000 2.558 114 E HA 0.162 4.507 4.350 -0.009 0.000 0.255 114 E C 0.820 177.389 176.600 -0.050 0.000 0.968 114 E CA 0.894 57.270 56.400 -0.040 0.000 0.939 114 E CB 0.133 29.821 29.700 -0.021 0.000 0.921 114 E HN 0.721 nan 8.360 nan 0.000 0.477 115 G N 3.294 112.054 108.800 -0.067 0.000 2.205 115 G HA2 -0.345 3.610 3.960 -0.009 0.000 0.261 115 G HA3 -0.345 3.610 3.960 -0.009 0.000 0.261 115 G C 0.261 175.107 174.900 -0.090 0.000 0.980 115 G CA 0.523 45.583 45.100 -0.067 0.000 0.632 115 G HN 0.813 nan 8.290 nan 0.000 0.533 116 S N 1.650 117.284 115.700 -0.111 0.000 2.549 116 S HA 0.591 5.056 4.470 -0.009 0.000 0.279 116 S C -1.780 172.706 174.600 -0.190 0.000 1.321 116 S CA -0.649 57.475 58.200 -0.126 0.000 1.054 116 S CB 1.903 65.034 63.200 -0.114 0.000 0.899 116 S HN 0.346 nan 8.310 nan 0.000 0.497 117 P HA 0.322 nan 4.420 nan 0.000 0.275 117 P C -0.765 176.354 177.300 -0.303 0.000 1.227 117 P CA -0.425 62.557 63.100 -0.196 0.000 0.781 117 P CB 1.162 32.788 31.700 -0.123 0.000 0.906 118 V N 4.731 124.427 119.914 -0.363 0.000 2.841 118 V HA 0.517 4.632 4.120 -0.009 0.000 0.310 118 V C -1.215 174.738 176.094 -0.235 0.000 1.090 118 V CA -1.203 60.795 62.300 -0.503 0.000 0.930 118 V CB 2.086 33.426 31.823 -0.804 0.000 1.014 118 V HN 0.431 nan 8.190 nan 0.000 0.425 119 L N 7.578 128.694 121.223 -0.179 0.000 2.313 119 L HA 0.790 5.125 4.340 -0.009 0.000 0.283 119 L C -0.876 176.074 176.870 0.132 0.000 1.013 119 L CA -0.398 54.445 54.840 0.006 0.000 0.816 119 L CB 1.253 43.310 42.059 -0.004 0.000 1.236 119 L HN 0.820 nan 8.230 nan 0.000 0.419 120 L N 0.789 122.130 121.223 0.197 0.000 2.389 120 L HA 0.674 5.009 4.340 -0.009 0.000 0.249 120 L C -0.996 175.956 176.870 0.136 0.000 1.083 120 L CA -1.073 53.917 54.840 0.250 0.000 0.876 120 L CB 1.910 44.235 42.059 0.444 0.000 1.489 120 L HN 0.477 nan 8.230 nan 0.000 0.412 121 E N 0.473 120.727 120.200 0.090 0.000 2.349 121 E HA 0.574 4.918 4.350 -0.009 0.000 0.262 121 E C -0.637 175.930 176.600 -0.054 0.000 1.088 121 E CA -0.495 55.903 56.400 -0.003 0.000 0.899 121 E CB 1.563 31.225 29.700 -0.064 0.000 1.044 121 E HN 0.681 nan 8.360 nan 0.000 0.420 122 A N 3.690 126.462 122.820 -0.080 0.000 2.285 122 A HA 0.440 4.755 4.320 -0.009 0.000 0.310 122 A C -2.360 175.028 177.584 -0.325 0.000 1.266 122 A CA -1.518 50.405 52.037 -0.190 0.000 0.832 122 A CB 0.533 19.593 19.000 0.100 0.000 1.163 122 A HN 0.339 nan 8.150 nan 0.000 0.499 123 P HA 0.483 nan 4.420 nan 0.000 0.279 123 P C -0.055 176.942 177.300 -0.506 0.000 1.276 123 P CA -0.182 62.303 63.100 -1.026 0.000 0.801 123 P CB 1.817 32.666 31.700 -1.418 0.000 1.127 124 S N -1.025 114.504 115.700 -0.285 0.000 2.776 124 S HA 0.362 4.827 4.470 -0.009 0.000 0.292 124 S C -1.480 173.215 174.600 0.158 0.000 1.187 124 S CA -0.587 57.588 58.200 -0.042 0.000 0.834 124 S CB 0.152 63.419 63.200 0.111 0.000 1.199 124 S HN 0.358 nan 8.310 nan 0.000 0.514 125 Y N 3.475 123.857 120.300 0.137 0.000 2.569 125 Y HA 0.217 4.761 4.550 -0.009 0.000 0.332 125 Y C 1.574 177.466 175.900 -0.013 0.000 1.120 125 Y CA 0.467 58.655 58.100 0.147 0.000 1.416 125 Y CB 0.356 38.925 38.460 0.181 0.000 1.210 125 Y HN 0.742 nan 8.280 nan 0.000 0.528 126 M N 4.003 123.364 119.600 -0.397 0.000 2.279 126 M HA 0.036 4.511 4.480 -0.009 0.000 0.264 126 M C 1.609 177.389 176.300 -0.867 0.000 1.062 126 M CA 2.159 57.068 55.300 -0.652 0.000 1.099 126 M CB -0.650 31.499 32.600 -0.751 0.000 1.394 126 M HN 0.705 nan 8.290 nan 0.000 0.426 127 G N 0.234 108.087 108.800 -1.578 0.000 2.422 127 G HA2 0.004 3.958 3.960 -0.009 0.000 0.218 127 G HA3 0.004 3.958 3.960 -0.009 0.000 0.218 127 G C 1.604 175.942 174.900 -0.938 0.000 1.140 127 G CA 0.877 45.242 45.100 -1.224 0.000 0.775 127 G HN 0.655 nan 8.290 nan 0.000 0.545 128 A N 0.992 123.174 122.820 -1.064 0.000 1.873 128 A HA 0.048 4.363 4.320 -0.009 0.000 0.215 128 A C 2.381 179.257 177.584 -1.179 0.000 1.186 128 A CA 1.257 52.583 52.037 -1.185 0.000 0.616 128 A CB -0.374 17.882 19.000 -1.240 0.000 0.823 128 A HN 0.361 nan 8.150 nan 0.000 0.442 129 I N -0.551 119.627 120.570 -0.654 0.000 2.163 129 I HA -0.351 3.814 4.170 -0.009 0.000 0.243 129 I C 2.849 178.819 176.117 -0.245 0.000 1.085 129 I CA 2.020 63.093 61.300 -0.378 0.000 1.347 129 I CB -0.470 37.258 38.000 -0.454 0.000 1.044 129 I HN 0.540 nan 8.210 nan 0.000 0.408 130 Q N 1.049 120.639 119.800 -0.350 0.000 2.050 130 Q HA -0.241 4.093 4.340 -0.009 0.000 0.202 130 Q C 2.372 178.279 176.000 -0.156 0.000 0.980 130 Q CA 2.082 57.747 55.803 -0.229 0.000 0.840 130 Q CB -0.126 28.449 28.738 -0.271 0.000 0.898 130 Q HN 0.549 nan 8.270 nan 0.000 0.424 131 A N 0.271 122.930 122.820 -0.269 0.000 1.902 131 A HA -0.173 4.142 4.320 -0.009 0.000 0.217 131 A C 1.714 179.354 177.584 0.093 0.000 1.181 131 A CA 1.430 53.379 52.037 -0.148 0.000 0.623 131 A CB -0.797 18.046 19.000 -0.261 0.000 0.818 131 A HN 0.472 nan 8.150 nan 0.000 0.443 132 F N -0.454 119.530 119.950 0.057 0.000 2.206 132 F HA 0.034 4.555 4.527 -0.010 0.000 0.298 132 F C 2.297 178.152 175.800 0.093 0.000 1.090 132 F CA 0.886 58.947 58.000 0.101 0.000 1.323 132 F CB -0.957 38.145 39.000 0.170 0.000 1.028 132 F HN 0.228 nan 8.300 nan 0.000 0.492 133 R N 0.761 121.485 120.500 0.374 0.000 2.152 133 R HA -0.117 4.218 4.340 -0.009 0.000 0.232 133 R C 2.267 178.646 176.300 0.131 0.000 1.117 133 R CA 0.491 56.772 56.100 0.302 0.000 0.981 133 R CB -0.437 30.032 30.300 0.281 0.000 0.870 133 R HN 0.299 nan 8.270 nan 0.000 0.451 134 L N 0.740 122.020 121.223 0.095 0.000 2.129 134 L HA -0.238 4.097 4.340 -0.009 0.000 0.212 134 L C 1.272 178.168 176.870 0.043 0.000 1.087 134 L CA 1.614 56.484 54.840 0.050 0.000 0.757 134 L CB -0.171 41.913 42.059 0.041 0.000 0.896 134 L HN 0.392 nan 8.230 nan 0.000 0.434 135 Q N -0.521 119.310 119.800 0.052 0.000 2.425 135 Q HA 0.098 4.433 4.340 -0.009 0.000 0.204 135 Q C 1.280 177.271 176.000 -0.015 0.000 0.933 135 Q CA 0.799 56.614 55.803 0.019 0.000 0.939 135 Q CB 0.099 28.850 28.738 0.022 0.000 1.044 135 Q HN 0.590 nan 8.270 nan 0.000 0.513 136 G N 2.755 111.547 108.800 -0.013 0.000 2.225 136 G HA2 -0.197 3.758 3.960 -0.009 0.000 0.264 136 G HA3 -0.197 3.758 3.960 -0.009 0.000 0.264 136 G C -2.260 172.578 174.900 -0.103 0.000 1.060 136 G CA 0.061 45.142 45.100 -0.030 0.000 0.833 136 G HN 0.253 nan 8.290 nan 0.000 0.498 137 P HA 0.295 nan 4.420 nan 0.000 0.275 137 P C -0.073 177.010 177.300 -0.361 0.000 1.266 137 P CA -0.517 62.373 63.100 -0.349 0.000 0.793 137 P CB 0.750 32.102 31.700 -0.580 0.000 1.074 138 R N 0.774 121.090 120.500 -0.308 0.000 2.229 138 R HA 0.374 4.709 4.340 -0.009 0.000 0.332 138 R C -0.707 175.451 176.300 -0.237 0.000 0.989 138 R CA -0.514 55.475 56.100 -0.185 0.000 0.842 138 R CB -0.344 29.900 30.300 -0.095 0.000 1.119 138 R HN 0.247 nan 8.270 nan 0.000 0.456 139 F N 5.339 125.282 119.950 -0.012 0.000 2.467 139 F HA 0.241 4.763 4.527 -0.009 0.000 0.362 139 F C 0.130 175.930 175.800 -0.000 0.000 1.090 139 F CA -0.280 57.718 58.000 -0.005 0.000 1.202 139 F CB 0.792 39.810 39.000 0.030 0.000 1.113 139 F HN 0.232 nan 8.300 nan 0.000 0.541 140 L N 3.560 124.874 121.223 0.152 0.000 2.322 140 L HA 0.604 4.939 4.340 -0.009 0.000 0.281 140 L C 0.059 177.005 176.870 0.126 0.000 1.014 140 L CA -0.656 54.245 54.840 0.103 0.000 0.815 140 L CB 1.917 43.996 42.059 0.034 0.000 1.247 140 L HN 0.665 nan 8.230 nan 0.000 0.421 141 T N 0.008 114.628 114.554 0.111 0.000 2.916 141 T HA 0.789 5.133 4.350 -0.009 0.000 0.292 141 T C -0.485 174.258 174.700 0.072 0.000 1.055 141 T CA -0.771 61.388 62.100 0.099 0.000 1.009 141 T CB 2.125 71.056 68.868 0.105 0.000 1.118 141 T HN 0.419 nan 8.240 nan 0.000 0.497 142 V N -1.645 118.303 119.914 0.056 0.000 2.823 142 V HA 0.803 4.917 4.120 -0.009 0.000 0.312 142 V C -3.176 172.940 176.094 0.037 0.000 1.072 142 V CA -3.160 59.166 62.300 0.043 0.000 0.937 142 V CB 1.339 33.179 31.823 0.027 0.000 1.013 142 V HN 0.759 nan 8.190 nan 0.000 0.430 143 P HA 0.406 nan 4.420 nan 0.000 0.266 143 P C -0.522 176.780 177.300 0.004 0.000 1.195 143 P CA 0.483 63.613 63.100 0.049 0.000 0.768 143 P CB 0.687 32.427 31.700 0.066 0.000 0.838 144 A N 2.708 125.507 122.820 -0.034 0.000 2.350 144 A HA 0.794 5.109 4.320 -0.009 0.000 0.324 144 A C 0.238 177.784 177.584 -0.064 0.000 1.118 144 A CA -0.194 51.800 52.037 -0.073 0.000 0.783 144 A CB 1.340 20.256 19.000 -0.140 0.000 1.236 144 A HN 0.576 nan 8.150 nan 0.000 0.457 145 G N -0.344 108.430 108.800 -0.043 0.000 3.262 145 G HA2 0.455 4.410 3.960 -0.009 0.000 0.229 145 G HA3 0.455 4.410 3.960 -0.009 0.000 0.229 145 G C 0.379 175.268 174.900 -0.019 0.000 1.280 145 G CA 0.154 45.246 45.100 -0.013 0.000 0.951 145 G HN 0.673 nan 8.290 nan 0.000 0.589 146 E N -0.542 119.670 120.200 0.021 0.000 2.204 146 E HA -0.067 4.278 4.350 -0.009 0.000 0.195 146 E C 1.638 178.247 176.600 0.015 0.000 0.990 146 E CA 1.276 57.696 56.400 0.034 0.000 0.821 146 E CB 0.120 29.853 29.700 0.055 0.000 0.750 146 E HN 0.534 nan 8.360 nan 0.000 0.477 147 E N -0.754 119.446 120.200 0.000 0.000 2.451 147 E HA 0.214 4.559 4.350 -0.009 0.000 0.194 147 E C 0.295 176.874 176.600 -0.035 0.000 1.027 147 E CA 0.058 56.450 56.400 -0.014 0.000 0.914 147 E CB 0.709 30.405 29.700 -0.006 0.000 1.054 147 E HN 0.347 nan 8.360 nan 0.000 0.461 148 G N 2.498 111.269 108.800 -0.048 0.000 2.615 148 G HA2 -0.210 3.744 3.960 -0.009 0.000 0.218 148 G HA3 -0.210 3.744 3.960 -0.009 0.000 0.218 148 G C -2.701 172.168 174.900 -0.052 0.000 1.339 148 G CA -0.881 44.179 45.100 -0.066 0.000 0.884 148 G HN 0.032 nan 8.290 nan 0.000 0.559 149 P HA 0.284 nan 4.420 nan 0.000 0.271 149 P C -0.741 176.547 177.300 -0.020 0.000 1.218 149 P CA -0.001 63.078 63.100 -0.035 0.000 0.780 149 P CB 0.853 32.533 31.700 -0.033 0.000 0.901 150 D N 2.764 123.159 120.400 -0.008 0.000 2.348 150 D HA 0.019 4.654 4.640 -0.009 0.000 0.259 150 D C 1.136 177.434 176.300 -0.002 0.000 1.296 150 D CA 0.104 54.104 54.000 -0.000 0.000 0.931 150 D CB -0.071 40.736 40.800 0.011 0.000 1.067 150 D HN 0.233 nan 8.370 nan 0.000 0.503 151 L N 2.681 123.899 121.223 -0.008 0.000 2.291 151 L HA -0.071 4.264 4.340 -0.009 0.000 0.214 151 L C 1.565 178.431 176.870 -0.007 0.000 1.120 151 L CA 0.456 55.290 54.840 -0.010 0.000 0.799 151 L CB -0.083 41.966 42.059 -0.017 0.000 0.925 151 L HN 0.323 nan 8.230 nan 0.000 0.446 152 D N 0.766 121.164 120.400 -0.003 0.000 2.117 152 D HA -0.124 4.511 4.640 -0.009 0.000 0.198 152 D C 2.276 178.578 176.300 0.003 0.000 0.982 152 D CA 1.454 55.453 54.000 -0.001 0.000 0.828 152 D CB 0.112 40.913 40.800 0.001 0.000 0.967 152 D HN 0.288 nan 8.370 nan 0.000 0.464 153 A N 1.158 123.982 122.820 0.007 0.000 1.877 153 A HA -0.152 4.162 4.320 -0.009 0.000 0.216 153 A C 2.192 179.782 177.584 0.010 0.000 1.186 153 A CA 1.021 53.066 52.037 0.012 0.000 0.620 153 A CB -0.764 18.247 19.000 0.020 0.000 0.822 153 A HN 0.217 nan 8.150 nan 0.000 0.443 154 L N 0.128 121.354 121.223 0.006 0.000 2.012 154 L HA -0.182 4.153 4.340 -0.009 0.000 0.210 154 L C 2.268 179.137 176.870 -0.001 0.000 1.073 154 L CA 2.750 57.592 54.840 0.003 0.000 0.748 154 L CB -0.781 41.277 42.059 -0.001 0.000 0.891 154 L HN 0.610 nan 8.230 nan 0.000 0.431 155 E N -0.834 119.363 120.200 -0.005 0.000 2.086 155 E HA -0.275 4.070 4.350 -0.009 0.000 0.200 155 E C 1.966 178.564 176.600 -0.004 0.000 1.012 155 E CA 1.600 57.995 56.400 -0.008 0.000 0.812 155 E CB 0.005 29.700 29.700 -0.009 0.000 0.743 155 E HN 0.512 nan 8.360 nan 0.000 0.453 156 E N -0.016 120.184 120.200 0.000 0.000 2.077 156 E HA -0.150 4.195 4.350 -0.009 0.000 0.193 156 E C 2.270 178.872 176.600 0.003 0.000 0.989 156 E CA 0.935 57.336 56.400 0.002 0.000 0.800 156 E CB -0.330 29.374 29.700 0.006 0.000 0.746 156 E HN 0.223 nan 8.360 nan 0.000 0.452 157 V N 1.133 121.050 119.914 0.005 0.000 2.343 157 V HA -0.212 3.903 4.120 -0.009 0.000 0.247 157 V C 2.230 178.322 176.094 -0.002 0.000 1.051 157 V CA 1.127 63.430 62.300 0.004 0.000 1.036 157 V CB -0.380 31.448 31.823 0.009 0.000 0.654 157 V HN 0.170 nan 8.190 nan 0.000 0.451 158 L N -0.254 120.966 121.223 -0.004 0.000 2.465 158 L HA -0.037 4.298 4.340 -0.009 0.000 0.224 158 L C 2.142 179.007 176.870 -0.008 0.000 1.145 158 L CA 1.500 56.336 54.840 -0.008 0.000 0.834 158 L CB -1.063 40.989 42.059 -0.011 0.000 0.944 158 L HN 0.329 nan 8.230 nan 0.000 0.451 159 K N -1.127 119.269 120.400 -0.006 0.000 2.366 159 K HA -0.029 4.286 4.320 -0.009 0.000 0.198 159 K C 1.896 178.493 176.600 -0.005 0.000 1.044 159 K CA 0.669 56.953 56.287 -0.005 0.000 0.973 159 K CB 0.194 32.692 32.500 -0.004 0.000 0.767 159 K HN 0.167 nan 8.250 nan 0.000 0.475 160 R N -0.325 120.173 120.500 -0.004 0.000 2.310 160 R HA 0.150 4.485 4.340 -0.009 0.000 0.199 160 R C -0.043 176.252 176.300 -0.007 0.000 0.891 160 R CA 0.358 56.456 56.100 -0.004 0.000 1.060 160 R CB 0.883 31.182 30.300 -0.001 0.000 1.188 160 R HN -0.029 nan 8.270 nan 0.000 0.607 161 E N 0.487 120.681 120.200 -0.010 0.000 2.312 161 E HA 0.275 4.620 4.350 -0.009 0.000 0.267 161 E C -1.159 175.429 176.600 -0.019 0.000 0.894 161 E CA -0.771 55.619 56.400 -0.017 0.000 0.773 161 E CB 2.586 32.274 29.700 -0.020 0.000 1.241 161 E HN -0.062 nan 8.360 nan 0.000 0.432 162 R N 2.630 123.115 120.500 -0.025 0.000 2.332 162 R HA 0.326 4.661 4.340 -0.009 0.000 0.306 162 R C -2.431 173.842 176.300 -0.044 0.000 1.117 162 R CA -1.667 54.418 56.100 -0.024 0.000 1.108 162 R CB 0.513 30.805 30.300 -0.013 0.000 1.126 162 R HN 0.153 nan 8.270 nan 0.000 0.548 163 P HA 0.101 nan 4.420 nan 0.000 0.271 163 P C 0.165 177.395 177.300 -0.117 0.000 1.216 163 P CA -0.436 62.594 63.100 -0.116 0.000 0.776 163 P CB 0.814 32.445 31.700 -0.115 0.000 0.881 164 R N 1.779 122.166 120.500 -0.187 0.000 2.105 164 R HA -0.020 4.315 4.340 -0.009 0.000 0.239 164 R C 0.804 177.066 176.300 -0.063 0.000 1.135 164 R CA 1.467 57.504 56.100 -0.105 0.000 0.967 164 R CB -0.830 29.403 30.300 -0.113 0.000 0.861 164 R HN 0.670 nan 8.270 nan 0.000 0.442 165 F N -3.325 116.520 119.950 -0.176 0.000 2.741 165 F HA 0.494 5.016 4.527 -0.009 0.000 0.313 165 F C -1.581 174.155 175.800 -0.108 0.000 1.153 165 F CA -1.866 56.011 58.000 -0.206 0.000 0.931 165 F CB 0.582 39.349 39.000 -0.388 0.000 1.335 165 F HN -0.352 nan 8.300 nan 0.000 0.460 166 L N 2.684 124.060 121.223 0.255 0.000 2.287 166 L HA 0.418 4.753 4.340 -0.009 0.000 0.287 166 L C -1.012 176.088 176.870 0.384 0.000 1.022 166 L CA -0.644 54.324 54.840 0.214 0.000 0.814 166 L CB 1.064 43.187 42.059 0.107 0.000 1.217 166 L HN 0.675 nan 8.230 nan 0.000 0.420 167 Y N 4.800 125.289 120.300 0.316 0.000 2.341 167 Y HA 0.752 5.296 4.550 -0.009 0.000 0.340 167 Y C -1.104 174.909 175.900 0.189 0.000 0.997 167 Y CA -0.605 57.693 58.100 0.329 0.000 1.149 167 Y CB 0.735 39.539 38.460 0.573 0.000 1.171 167 Y HN 0.472 nan 8.280 nan 0.000 0.494 168 L N 7.329 128.263 121.223 -0.482 0.000 2.424 168 L HA 0.540 4.875 4.340 -0.009 0.000 0.258 168 L C -1.102 175.477 176.870 -0.486 0.000 0.995 168 L CA -0.970 53.648 54.840 -0.370 0.000 0.821 168 L CB 2.707 44.675 42.059 -0.150 0.000 1.383 168 L HN 0.540 nan 8.230 nan 0.000 0.410 169 I N 2.284 122.655 120.570 -0.331 0.000 2.668 169 I HA 0.239 4.404 4.170 -0.009 0.000 0.276 169 I C -1.865 174.154 176.117 -0.163 0.000 1.139 169 I CA -1.238 59.926 61.300 -0.226 0.000 1.133 169 I CB 1.235 39.148 38.000 -0.145 0.000 1.327 169 I HN 0.365 nan 8.210 nan 0.000 0.520 170 P HA -0.031 nan 4.420 nan 0.000 0.221 170 P C 0.297 177.445 177.300 -0.252 0.000 1.150 170 P CA 1.006 64.009 63.100 -0.161 0.000 0.800 170 P CB 0.270 31.898 31.700 -0.120 0.000 0.787 171 S N 0.568 116.098 115.700 -0.283 0.000 2.488 171 S HA 0.404 4.869 4.470 -0.009 0.000 0.310 171 S C -0.711 173.573 174.600 -0.527 0.000 1.093 171 S CA -0.484 57.347 58.200 -0.615 0.000 1.129 171 S CB -0.870 62.052 63.200 -0.463 0.000 0.989 171 S HN 0.034 nan 8.310 nan 0.000 0.479 172 F N 0.427 120.352 119.950 -0.042 0.000 2.781 172 F HA -0.168 4.353 4.527 -0.009 0.000 0.350 172 F C 0.674 176.390 175.800 -0.140 0.000 1.048 172 F CA -0.158 57.773 58.000 -0.116 0.000 1.134 172 F CB -1.978 36.911 39.000 -0.185 0.000 1.440 172 F HN 0.564 nan 8.300 nan 0.000 0.799 173 Q N 1.580 121.358 119.800 -0.037 0.000 2.333 173 Q HA -0.043 4.292 4.340 -0.009 0.000 0.299 173 Q C 0.397 176.336 176.000 -0.101 0.000 1.067 173 Q CA 0.298 56.055 55.803 -0.077 0.000 0.943 173 Q CB 0.590 29.244 28.738 -0.141 0.000 1.233 173 Q HN 0.466 nan 8.270 nan 0.000 0.401 174 N N 4.857 123.513 118.700 -0.073 0.000 2.426 174 N HA 0.229 4.963 4.740 -0.009 0.000 0.257 174 N C -2.229 173.100 175.510 -0.303 0.000 1.002 174 N CA -2.018 50.919 53.050 -0.189 0.000 0.942 174 N CB 1.194 39.690 38.487 0.015 0.000 1.112 174 N HN 0.338 nan 8.380 nan 0.000 0.499 175 P HA 0.138 nan 4.420 nan 0.000 0.282 175 P C 0.635 177.558 177.300 -0.628 0.000 1.327 175 P CA 0.211 62.768 63.100 -0.904 0.000 0.949 175 P CB 0.263 31.070 31.700 -1.489 0.000 1.445 176 T N -4.492 109.688 114.554 -0.623 0.000 3.023 176 T HA 0.181 4.526 4.350 -0.009 0.000 0.266 176 T C 1.718 176.395 174.700 -0.039 0.000 1.093 176 T CA 1.165 63.016 62.100 -0.416 0.000 1.129 176 T CB -1.199 67.415 68.868 -0.423 0.000 0.899 176 T HN 0.174 nan 8.240 nan 0.000 0.491 177 G N 1.069 109.858 108.800 -0.017 0.000 2.184 177 G HA2 -0.127 3.828 3.960 -0.009 0.000 0.264 177 G HA3 -0.127 3.828 3.960 -0.009 0.000 0.264 177 G C 0.512 175.475 174.900 0.105 0.000 0.975 177 G CA 0.059 45.217 45.100 0.096 0.000 0.642 177 G HN 1.092 nan 8.290 nan 0.000 0.536 178 G N -0.473 108.332 108.800 0.007 0.000 2.391 178 G HA2 0.411 4.366 3.960 -0.009 0.000 0.234 178 G HA3 0.411 4.366 3.960 -0.009 0.000 0.234 178 G C 0.003 174.873 174.900 -0.050 0.000 1.284 178 G CA 0.058 45.152 45.100 -0.009 0.000 0.873 178 G HN 0.916 nan 8.290 nan 0.000 0.549 179 L N 2.578 123.770 121.223 -0.053 0.000 2.342 179 L HA 0.293 4.628 4.340 -0.009 0.000 0.276 179 L C 0.169 176.963 176.870 -0.127 0.000 0.997 179 L CA -0.604 54.129 54.840 -0.177 0.000 0.838 179 L CB 1.378 43.368 42.059 -0.115 0.000 1.224 179 L HN 0.482 nan 8.230 nan 0.000 0.416 180 T N 6.399 120.862 114.554 -0.151 0.000 2.817 180 T HA 0.180 4.524 4.350 -0.009 0.000 0.295 180 T C -2.261 172.383 174.700 -0.093 0.000 0.958 180 T CA -0.653 61.385 62.100 -0.103 0.000 1.157 180 T CB 0.420 69.228 68.868 -0.101 0.000 0.898 180 T HN 0.439 nan 8.240 nan 0.000 0.536 181 P HA 0.150 nan 4.420 nan 0.000 0.274 181 P C 1.021 178.291 177.300 -0.050 0.000 1.246 181 P CA -0.721 62.349 63.100 -0.049 0.000 0.795 181 P CB 0.736 32.418 31.700 -0.029 0.000 1.006 182 L N 3.122 124.318 121.223 -0.046 0.000 2.012 182 L HA -0.089 4.246 4.340 -0.009 0.000 0.210 182 L C -0.928 175.919 176.870 -0.039 0.000 1.073 182 L CA 2.685 57.498 54.840 -0.044 0.000 0.748 182 L CB -2.568 39.467 42.059 -0.041 0.000 0.891 182 L HN 0.318 nan 8.230 nan 0.000 0.431 183 P HA -0.139 nan 4.420 nan 0.000 0.216 183 P C 1.544 178.824 177.300 -0.033 0.000 1.150 183 P CA 1.957 65.039 63.100 -0.030 0.000 0.837 183 P CB -0.212 31.473 31.700 -0.024 0.000 0.786 184 A N -0.019 122.780 122.820 -0.034 0.000 1.898 184 A HA -0.200 4.115 4.320 -0.009 0.000 0.216 184 A C 2.247 179.806 177.584 -0.041 0.000 1.181 184 A CA 1.381 53.397 52.037 -0.036 0.000 0.620 184 A CB -1.029 17.949 19.000 -0.037 0.000 0.819 184 A HN 0.060 nan 8.150 nan 0.000 0.442 185 R N -0.104 120.369 120.500 -0.045 0.000 2.091 185 R HA -0.137 4.197 4.340 -0.009 0.000 0.238 185 R C 2.169 178.443 176.300 -0.044 0.000 1.136 185 R CA 1.768 57.841 56.100 -0.045 0.000 0.959 185 R CB -0.294 29.978 30.300 -0.047 0.000 0.856 185 R HN 0.504 nan 8.270 nan 0.000 0.437 186 K N 0.094 120.467 120.400 -0.045 0.000 2.097 186 K HA -0.139 4.175 4.320 -0.009 0.000 0.205 186 K C 2.210 178.779 176.600 -0.052 0.000 1.050 186 K CA 1.048 57.306 56.287 -0.048 0.000 0.938 186 K CB -0.103 32.371 32.500 -0.043 0.000 0.718 186 K HN 0.078 nan 8.250 nan 0.000 0.442 187 R N 1.102 121.575 120.500 -0.045 0.000 2.073 187 R HA -0.142 4.193 4.340 -0.009 0.000 0.234 187 R C 2.277 178.546 176.300 -0.051 0.000 1.134 187 R CA 1.034 57.107 56.100 -0.045 0.000 0.952 187 R CB -0.331 29.948 30.300 -0.036 0.000 0.850 187 R HN 0.046 nan 8.270 nan 0.000 0.433 188 L N 0.950 122.145 121.223 -0.047 0.000 2.012 188 L HA -0.169 4.166 4.340 -0.009 0.000 0.210 188 L C 2.128 178.959 176.870 -0.065 0.000 1.073 188 L CA 1.606 56.417 54.840 -0.047 0.000 0.748 188 L CB -0.852 41.185 42.059 -0.038 0.000 0.891 188 L HN 0.346 nan 8.230 nan 0.000 0.431 189 L N -0.787 120.393 121.223 -0.071 0.000 2.013 189 L HA -0.262 4.073 4.340 -0.009 0.000 0.212 189 L C 2.552 179.324 176.870 -0.164 0.000 1.073 189 L CA 1.825 56.600 54.840 -0.108 0.000 0.753 189 L CB -0.874 41.132 42.059 -0.089 0.000 0.890 189 L HN 0.386 nan 8.230 nan 0.000 0.432 190 Q N -0.839 118.887 119.800 -0.124 0.000 2.096 190 Q HA -0.235 4.100 4.340 -0.009 0.000 0.204 190 Q C 2.241 178.165 176.000 -0.128 0.000 0.982 190 Q CA 2.433 58.160 55.803 -0.126 0.000 0.850 190 Q CB -0.329 28.358 28.738 -0.085 0.000 0.901 190 Q HN 0.614 nan 8.270 nan 0.000 0.422 191 M N -0.725 118.816 119.600 -0.098 0.000 2.117 191 M HA -0.164 4.310 4.480 -0.009 0.000 0.262 191 M C 2.283 178.524 176.300 -0.097 0.000 1.065 191 M CA 1.110 56.362 55.300 -0.079 0.000 1.114 191 M CB -0.343 32.225 32.600 -0.054 0.000 1.361 191 M HN -0.033 nan 8.290 nan 0.000 0.408 192 V N 0.411 120.250 119.914 -0.126 0.000 2.307 192 V HA -0.245 3.870 4.120 -0.009 0.000 0.245 192 V C 2.366 178.287 176.094 -0.287 0.000 1.045 192 V CA 1.734 63.949 62.300 -0.143 0.000 1.024 192 V CB -0.465 31.296 31.823 -0.104 0.000 0.651 192 V HN 0.492 nan 8.190 nan 0.000 0.449 193 M N -0.780 118.534 119.600 -0.477 0.000 2.175 193 M HA -0.192 4.283 4.480 -0.009 0.000 0.264 193 M C 2.179 178.321 176.300 -0.263 0.000 1.063 193 M CA 1.737 56.647 55.300 -0.649 0.000 1.119 193 M CB -0.521 31.719 32.600 -0.599 0.000 1.377 193 M HN 0.345 nan 8.290 nan 0.000 0.415 194 E N 0.152 120.251 120.200 -0.169 0.000 2.160 194 E HA -0.181 4.164 4.350 -0.009 0.000 0.195 194 E C 1.713 178.283 176.600 -0.050 0.000 0.991 194 E CA 1.016 57.364 56.400 -0.087 0.000 0.810 194 E CB 0.074 29.733 29.700 -0.069 0.000 0.742 194 E HN 0.473 nan 8.360 nan 0.000 0.466 195 R N -1.074 119.397 120.500 -0.048 0.000 2.397 195 R HA 0.136 4.471 4.340 -0.009 0.000 0.241 195 R C 0.737 177.052 176.300 0.025 0.000 0.914 195 R CA 0.454 56.547 56.100 -0.011 0.000 1.071 195 R CB 1.060 31.352 30.300 -0.013 0.000 1.116 195 R HN 0.136 nan 8.270 nan 0.000 0.524 196 G N 2.379 111.208 108.800 0.047 0.000 2.295 196 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.287 196 G HA3 -0.272 3.683 3.960 -0.009 0.000 0.287 196 G C -0.021 174.984 174.900 0.175 0.000 1.055 196 G CA 0.106 45.309 45.100 0.171 0.000 0.922 196 G HN 0.145 nan 8.290 nan 0.000 0.503 197 L N -0.798 120.516 121.223 0.153 0.000 2.399 197 L HA 0.554 4.888 4.340 -0.009 0.000 0.266 197 L C 1.002 177.975 176.870 0.172 0.000 1.114 197 L CA -1.147 53.765 54.840 0.120 0.000 0.804 197 L CB 1.364 43.459 42.059 0.060 0.000 1.146 197 L HN -0.024 nan 8.230 nan 0.000 0.451 198 V N 2.603 122.568 119.914 0.085 0.000 2.509 198 V HA 0.300 4.415 4.120 -0.009 0.000 0.284 198 V C 0.092 176.218 176.094 0.054 0.000 1.047 198 V CA -0.496 61.819 62.300 0.024 0.000 0.952 198 V CB 1.743 33.476 31.823 -0.150 0.000 0.988 198 V HN 0.391 nan 8.190 nan 0.000 0.469 199 V N 5.068 125.015 119.914 0.055 0.000 2.495 199 V HA 0.421 4.536 4.120 -0.009 0.000 0.298 199 V C -0.253 175.834 176.094 -0.011 0.000 1.031 199 V CA -0.621 61.718 62.300 0.066 0.000 0.871 199 V CB 2.148 34.030 31.823 0.099 0.000 0.988 199 V HN 0.588 nan 8.190 nan 0.000 0.432 200 V N 4.275 124.175 119.914 -0.023 0.000 2.311 200 V HA 0.337 4.452 4.120 -0.009 0.000 0.275 200 V C 0.159 176.247 176.094 -0.011 0.000 1.022 200 V CA -0.395 61.862 62.300 -0.072 0.000 0.830 200 V CB 1.202 32.895 31.823 -0.218 0.000 1.012 200 V HN 0.945 nan 8.190 nan 0.000 0.452 201 E N 3.908 124.090 120.200 -0.031 0.000 2.115 201 E HA 0.207 4.552 4.350 -0.009 0.000 0.282 201 E C -0.922 175.559 176.600 -0.198 0.000 0.987 201 E CA -0.589 55.764 56.400 -0.077 0.000 0.797 201 E CB 0.889 30.630 29.700 0.068 0.000 1.086 201 E HN 0.636 nan 8.360 nan 0.000 0.397 202 D N 4.131 124.388 120.400 -0.238 0.000 2.359 202 D HA 0.099 4.734 4.640 -0.009 0.000 0.230 202 D C -0.825 175.322 176.300 -0.255 0.000 1.118 202 D CA -0.323 53.538 54.000 -0.231 0.000 0.844 202 D CB 1.160 41.908 40.800 -0.086 0.000 1.059 202 D HN 0.358 nan 8.370 nan 0.000 0.493 203 D N 2.600 122.767 120.400 -0.389 0.000 2.755 203 D HA 0.273 4.908 4.640 -0.009 0.000 0.257 203 D C 1.361 177.504 176.300 -0.263 0.000 1.291 203 D CA -0.237 53.598 54.000 -0.275 0.000 0.836 203 D CB 0.416 41.039 40.800 -0.295 0.000 1.059 203 D HN 0.437 nan 8.370 nan 0.000 0.486 204 A N -0.352 122.264 122.820 -0.340 0.000 1.948 204 A HA -0.219 4.096 4.320 -0.009 0.000 0.220 204 A C 1.035 178.284 177.584 -0.559 0.000 1.177 204 A CA 1.301 53.011 52.037 -0.544 0.000 0.636 204 A CB -0.545 17.968 19.000 -0.812 0.000 0.815 204 A HN 0.415 nan 8.150 nan 0.000 0.449 205 Y N -1.085 119.224 120.300 0.015 0.000 2.658 205 Y HA 0.253 4.798 4.550 -0.008 0.000 0.276 205 Y C 1.749 177.793 175.900 0.239 0.000 1.167 205 Y CA -0.111 58.050 58.100 0.102 0.000 1.230 205 Y CB -0.269 38.272 38.460 0.134 0.000 1.144 205 Y HN 0.362 nan 8.280 nan 0.000 0.529 206 R N 1.209 121.860 120.500 0.251 0.000 2.133 206 R HA -0.220 4.115 4.340 -0.009 0.000 0.245 206 R C 1.018 177.593 176.300 0.458 0.000 1.137 206 R CA 2.284 58.564 56.100 0.300 0.000 0.947 206 R CB 0.057 30.502 30.300 0.242 0.000 0.865 206 R HN 0.241 nan 8.270 nan 0.000 0.437 207 E N 0.175 120.619 120.200 0.406 0.000 2.479 207 E HA -0.014 4.331 4.350 -0.009 0.000 0.193 207 E C 0.488 177.158 176.600 0.117 0.000 1.049 207 E CA 0.187 56.801 56.400 0.356 0.000 0.870 207 E CB 0.385 30.256 29.700 0.284 0.000 0.944 207 E HN 0.275 nan 8.360 nan 0.000 0.492 208 L N 1.836 123.156 121.223 0.162 0.000 2.888 208 L HA 0.088 4.423 4.340 -0.009 0.000 0.237 208 L C -0.066 176.570 176.870 -0.390 0.000 1.288 208 L CA -0.297 54.507 54.840 -0.060 0.000 1.110 208 L CB -1.219 40.799 42.059 -0.069 0.000 1.441 208 L HN 0.034 nan 8.230 nan 0.000 0.474 209 Y N -3.884 116.347 120.300 -0.114 0.000 2.346 209 Y HA 0.345 4.889 4.550 -0.009 0.000 0.330 209 Y C 0.715 176.580 175.900 -0.058 0.000 1.178 209 Y CA -0.762 57.199 58.100 -0.232 0.000 1.331 209 Y CB 0.216 38.814 38.460 0.230 0.000 1.253 209 Y HN -0.014 nan 8.280 nan 0.000 0.529 210 F N 1.563 121.524 119.950 0.018 0.000 2.714 210 F HA 0.315 4.837 4.527 -0.009 0.000 0.294 210 F C 1.555 177.426 175.800 0.118 0.000 1.120 210 F CA -0.406 57.596 58.000 0.004 0.000 1.398 210 F CB -0.651 38.315 39.000 -0.057 0.000 1.120 210 F HN 0.790 nan 8.300 nan 0.000 0.589 211 G N 0.457 109.493 108.800 0.393 0.000 2.508 211 G HA2 0.153 4.108 3.960 -0.009 0.000 0.278 211 G HA3 0.153 4.108 3.960 -0.009 0.000 0.278 211 G C 1.016 176.114 174.900 0.329 0.000 1.389 211 G CA 0.020 45.298 45.100 0.297 0.000 1.050 211 G HN 0.301 nan 8.290 nan 0.000 0.522 212 E N -0.768 119.555 120.200 0.205 0.000 2.150 212 E HA 0.229 4.573 4.350 -0.009 0.000 0.193 212 E C 0.909 177.613 176.600 0.173 0.000 0.985 212 E CA 1.014 57.518 56.400 0.173 0.000 0.814 212 E CB 0.026 29.784 29.700 0.097 0.000 0.752 212 E HN 0.512 nan 8.360 nan 0.000 0.466 213 A N 1.192 124.015 122.820 0.006 0.000 2.606 213 A HA 0.500 4.815 4.320 -0.009 0.000 0.293 213 A C -0.939 176.223 177.584 -0.703 0.000 1.082 213 A CA -1.021 50.834 52.037 -0.304 0.000 0.685 213 A CB 1.221 20.142 19.000 -0.132 0.000 1.284 213 A HN 0.238 nan 8.150 nan 0.000 0.408 214 R N 0.974 120.882 120.500 -0.987 0.000 2.528 214 R HA 0.715 5.049 4.340 -0.009 0.000 0.271 214 R C -0.990 175.155 176.300 -0.258 0.000 1.056 214 R CA -0.569 55.157 56.100 -0.623 0.000 1.117 214 R CB 0.413 30.439 30.300 -0.457 0.000 1.085 214 R HN 0.551 nan 8.270 nan 0.000 0.530 215 L N 1.910 123.033 121.223 -0.166 0.000 2.418 215 L HA 0.358 4.693 4.340 -0.009 0.000 0.265 215 L C -1.861 174.957 176.870 -0.086 0.000 1.143 215 L CA -2.410 52.362 54.840 -0.113 0.000 0.809 215 L CB 0.901 42.894 42.059 -0.110 0.000 1.124 215 L HN 0.502 nan 8.230 nan 0.000 0.456 216 P HA 0.016 nan 4.420 nan 0.000 0.265 216 P C -0.562 176.715 177.300 -0.037 0.000 1.193 216 P CA -0.230 62.840 63.100 -0.051 0.000 0.765 216 P CB 0.579 32.248 31.700 -0.051 0.000 0.823 217 S N 2.549 118.241 115.700 -0.013 0.000 2.593 217 S HA 0.143 4.608 4.470 -0.009 0.000 0.269 217 S C 1.390 176.013 174.600 0.038 0.000 1.334 217 S CA -0.567 57.656 58.200 0.038 0.000 1.015 217 S CB 0.104 63.366 63.200 0.104 0.000 0.912 217 S HN 0.307 nan 8.310 nan 0.000 0.541 218 L N 0.243 121.509 121.223 0.071 0.000 2.079 218 L HA -0.084 4.251 4.340 -0.009 0.000 0.210 218 L C 2.322 179.252 176.870 0.100 0.000 1.081 218 L CA 1.718 56.599 54.840 0.068 0.000 0.752 218 L CB -0.669 41.437 42.059 0.077 0.000 0.896 218 L HN 0.779 nan 8.230 nan 0.000 0.433 219 F N 1.029 120.980 119.950 0.002 0.000 2.134 219 F HA -0.210 4.312 4.527 -0.008 0.000 0.299 219 F C 2.415 178.154 175.800 -0.103 0.000 1.097 219 F CA 1.701 59.673 58.000 -0.047 0.000 1.264 219 F CB -0.107 38.819 39.000 -0.125 0.000 1.001 219 F HN 0.040 nan 8.300 nan 0.000 0.479 220 E N 0.416 120.550 120.200 -0.109 0.000 2.051 220 E HA -0.221 4.124 4.350 -0.009 0.000 0.192 220 E C 2.292 178.787 176.600 -0.175 0.000 0.991 220 E CA 1.690 57.981 56.400 -0.182 0.000 0.799 220 E CB -0.369 29.276 29.700 -0.093 0.000 0.748 220 E HN 0.452 nan 8.360 nan 0.000 0.449 221 L N 0.462 121.620 121.223 -0.108 0.000 2.083 221 L HA -0.200 4.134 4.340 -0.009 0.000 0.209 221 L C 2.554 179.366 176.870 -0.095 0.000 1.083 221 L CA 1.036 55.825 54.840 -0.086 0.000 0.752 221 L CB -0.474 41.553 42.059 -0.055 0.000 0.899 221 L HN 0.157 nan 8.230 nan 0.000 0.433 222 A N -0.150 122.604 122.820 -0.109 0.000 1.898 222 A HA -0.201 4.113 4.320 -0.009 0.000 0.216 222 A C 2.488 179.984 177.584 -0.146 0.000 1.181 222 A CA 1.374 53.377 52.037 -0.056 0.000 0.620 222 A CB -0.528 18.496 19.000 0.039 0.000 0.819 222 A HN 0.302 nan 8.150 nan 0.000 0.442 223 R N -0.003 120.288 120.500 -0.348 0.000 2.096 223 R HA -0.176 4.158 4.340 -0.009 0.000 0.235 223 R C 2.135 178.328 176.300 -0.179 0.000 1.127 223 R CA 1.801 57.696 56.100 -0.343 0.000 0.968 223 R CB -0.315 29.676 30.300 -0.514 0.000 0.861 223 R HN 0.746 nan 8.270 nan 0.000 0.440 224 E N -0.157 119.953 120.200 -0.151 0.000 2.085 224 E HA -0.181 4.163 4.350 -0.009 0.000 0.194 224 E C 1.542 178.105 176.600 -0.062 0.000 0.994 224 E CA 1.394 57.739 56.400 -0.093 0.000 0.801 224 E CB -0.103 29.548 29.700 -0.081 0.000 0.743 224 E HN 0.454 nan 8.360 nan 0.000 0.453 225 A N -0.114 122.675 122.820 -0.052 0.000 2.119 225 A HA 0.195 4.510 4.320 -0.009 0.000 0.216 225 A C 1.781 179.368 177.584 0.005 0.000 1.152 225 A CA 1.050 53.074 52.037 -0.022 0.000 0.708 225 A CB -0.354 18.635 19.000 -0.019 0.000 0.805 225 A HN 0.533 nan 8.150 nan 0.000 0.460 226 G N -2.485 106.311 108.800 -0.007 0.000 2.137 226 G HA2 -0.298 3.656 3.960 -0.009 0.000 0.237 226 G HA3 -0.298 3.656 3.960 -0.009 0.000 0.237 226 G C -0.060 174.875 174.900 0.059 0.000 1.002 226 G CA 0.283 45.386 45.100 0.005 0.000 0.702 226 G HN 0.765 nan 8.290 nan 0.000 0.515 227 Y N 1.987 122.244 120.300 -0.072 0.000 2.365 227 Y HA 0.537 5.082 4.550 -0.008 0.000 0.340 227 Y C -1.008 174.864 175.900 -0.047 0.000 1.016 227 Y CA -1.842 56.226 58.100 -0.054 0.000 1.196 227 Y CB 1.631 40.058 38.460 -0.056 0.000 1.167 227 Y HN 0.041 nan 8.280 nan 0.000 0.509 228 P HA 0.155 nan 4.420 nan 0.000 0.262 228 P C 0.777 177.807 177.300 -0.449 0.000 1.304 228 P CA 0.538 63.423 63.100 -0.358 0.000 0.859 228 P CB 0.407 31.976 31.700 -0.219 0.000 1.310 229 G N 0.082 108.323 108.800 -0.931 0.000 3.088 229 G HA2 0.140 4.094 3.960 -0.009 0.000 0.212 229 G HA3 0.140 4.094 3.960 -0.009 0.000 0.212 229 G C 0.248 175.129 174.900 -0.032 0.000 1.173 229 G CA 0.053 44.877 45.100 -0.459 0.000 0.779 229 G HN 0.152 nan 8.290 nan 0.000 0.540 230 V N 2.041 122.007 119.914 0.086 0.000 2.364 230 V HA 0.347 4.462 4.120 -0.009 0.000 0.272 230 V C -0.021 176.243 176.094 0.282 0.000 1.036 230 V CA -0.710 61.727 62.300 0.228 0.000 0.880 230 V CB 1.449 33.478 31.823 0.344 0.000 0.991 230 V HN 0.131 nan 8.190 nan 0.000 0.460 231 I N 5.649 126.292 120.570 0.122 0.000 2.312 231 I HA 0.278 4.443 4.170 -0.009 0.000 0.291 231 I C -0.649 175.484 176.117 0.028 0.000 1.031 231 I CA -0.428 60.907 61.300 0.059 0.000 1.293 231 I CB 0.558 38.533 38.000 -0.041 0.000 1.403 231 I HN 0.584 nan 8.210 nan 0.000 0.484 232 Y N 7.918 128.080 120.300 -0.229 0.000 2.335 232 Y HA 0.562 5.107 4.550 -0.009 0.000 0.339 232 Y C -0.880 174.865 175.900 -0.257 0.000 0.987 232 Y CA -0.640 57.262 58.100 -0.330 0.000 1.140 232 Y CB 0.837 38.802 38.460 -0.826 0.000 1.173 232 Y HN 0.357 nan 8.280 nan 0.000 0.486 233 L N 6.714 127.484 121.223 -0.754 0.000 2.307 233 L HA 0.798 5.132 4.340 -0.009 0.000 0.284 233 L C 0.345 176.566 176.870 -1.082 0.000 1.023 233 L CA -0.803 53.610 54.840 -0.712 0.000 0.810 233 L CB 1.537 43.359 42.059 -0.394 0.000 1.231 233 L HN 0.834 nan 8.230 nan 0.000 0.423 234 G N 0.710 108.721 108.800 -1.315 0.000 2.658 234 G HA2 0.640 4.594 3.960 -0.009 0.000 0.292 234 G HA3 0.640 4.594 3.960 -0.009 0.000 0.292 234 G C -1.671 172.397 174.900 -1.387 0.000 1.320 234 G CA -0.410 43.839 45.100 -1.418 0.000 0.933 234 G HN 0.452 nan 8.290 nan 0.000 0.476 235 S N -1.269 113.962 115.700 -0.781 0.000 2.541 235 S HA 0.554 5.019 4.470 -0.009 0.000 0.271 235 S C -0.553 173.905 174.600 -0.237 0.000 1.133 235 S CA -0.578 57.350 58.200 -0.452 0.000 0.876 235 S CB 1.056 64.082 63.200 -0.289 0.000 1.105 235 S HN 0.369 nan 8.310 nan 0.000 0.470 236 F N 1.918 121.981 119.950 0.187 0.000 2.797 236 F HA 0.205 4.726 4.527 -0.010 0.000 0.302 236 F C 2.368 178.255 175.800 0.145 0.000 1.130 236 F CA 0.149 58.282 58.000 0.221 0.000 1.387 236 F CB -0.140 38.972 39.000 0.186 0.000 1.107 236 F HN 0.487 nan 8.300 nan 0.000 0.577 237 S N 0.108 115.918 115.700 0.184 0.000 2.359 237 S HA -0.158 4.307 4.470 -0.009 0.000 0.224 237 S C 2.027 176.727 174.600 0.167 0.000 1.035 237 S CA 1.295 59.580 58.200 0.141 0.000 1.018 237 S CB -0.083 63.144 63.200 0.045 0.000 0.876 237 S HN 0.179 nan 8.310 nan 0.000 0.448 238 K N 1.175 121.638 120.400 0.105 0.000 2.400 238 K HA 0.161 4.476 4.320 -0.009 0.000 0.194 238 K C 1.676 178.418 176.600 0.235 0.000 1.033 238 K CA 0.470 56.825 56.287 0.114 0.000 1.021 238 K CB -0.209 32.260 32.500 -0.053 0.000 0.808 238 K HN 0.528 nan 8.250 nan 0.000 0.505 239 V N -3.120 116.968 119.914 0.289 0.000 3.635 239 V HA 0.210 4.325 4.120 -0.009 0.000 0.266 239 V C 1.342 177.651 176.094 0.359 0.000 1.316 239 V CA -0.010 62.503 62.300 0.354 0.000 1.060 239 V CB 0.079 32.172 31.823 0.450 0.000 0.820 239 V HN 0.069 nan 8.190 nan 0.000 0.447 240 L N -0.131 121.298 121.223 0.343 0.000 2.865 240 L HA 0.679 5.013 4.340 -0.009 0.000 0.167 240 L C 0.353 177.406 176.870 0.304 0.000 1.135 240 L CA 1.272 56.283 54.840 0.285 0.000 0.895 240 L CB 0.981 43.158 42.059 0.197 0.000 1.643 240 L HN 0.289 nan 8.230 nan 0.000 0.518 241 S N -0.467 115.373 115.700 0.233 0.000 2.652 241 S HA 0.505 4.970 4.470 -0.009 0.000 0.273 241 S C -2.497 172.164 174.600 0.103 0.000 1.172 241 S CA -0.726 57.538 58.200 0.107 0.000 1.009 241 S CB 1.335 64.489 63.200 -0.076 0.000 1.094 241 S HN 0.071 nan 8.310 nan 0.000 0.471 242 P HA 0.121 nan 4.420 nan 0.000 0.219 242 P C 1.559 178.878 177.300 0.031 0.000 1.150 242 P CA 0.957 64.114 63.100 0.095 0.000 0.814 242 P CB -0.042 31.739 31.700 0.135 0.000 0.787 243 G N -0.115 108.660 108.800 -0.041 0.000 2.471 243 G HA2 -0.173 3.782 3.960 -0.009 0.000 0.219 243 G HA3 -0.173 3.782 3.960 -0.009 0.000 0.219 243 G C 1.403 176.271 174.900 -0.054 0.000 1.125 243 G CA 0.252 45.313 45.100 -0.065 0.000 0.775 243 G HN 0.234 nan 8.290 nan 0.000 0.548 244 L N -0.363 120.830 121.223 -0.049 0.000 2.376 244 L HA 0.074 4.409 4.340 -0.009 0.000 0.219 244 L C 0.714 177.588 176.870 0.007 0.000 1.133 244 L CA -0.109 54.711 54.840 -0.033 0.000 0.816 244 L CB -0.147 41.889 42.059 -0.039 0.000 0.933 244 L HN 0.138 nan 8.230 nan 0.000 0.449 245 R N 0.097 120.616 120.500 0.031 0.000 2.974 245 R HA -0.136 4.199 4.340 -0.009 0.000 0.258 245 R C -1.199 175.153 176.300 0.087 0.000 0.892 245 R CA 0.222 56.353 56.100 0.051 0.000 0.664 245 R CB -2.570 27.747 30.300 0.029 0.000 1.478 245 R HN 0.091 nan 8.270 nan 0.000 0.498 246 V N -0.086 119.919 119.914 0.152 0.000 2.668 246 V HA 0.891 5.006 4.120 -0.009 0.000 0.304 246 V C 0.209 176.534 176.094 0.385 0.000 1.071 246 V CA -0.138 62.311 62.300 0.248 0.000 0.894 246 V CB 2.094 34.053 31.823 0.226 0.000 1.008 246 V HN 0.784 nan 8.190 nan 0.000 0.425 247 A N 4.325 127.334 122.820 0.314 0.000 2.524 247 A HA 1.083 5.397 4.320 -0.009 0.000 0.303 247 A C -1.655 176.056 177.584 0.211 0.000 1.195 247 A CA -0.542 51.567 52.037 0.121 0.000 0.651 247 A CB 2.009 20.948 19.000 -0.101 0.000 1.323 247 A HN 1.572 nan 8.150 nan 0.000 0.479 248 F N -3.166 116.785 119.950 0.003 0.000 2.693 248 F HA 0.874 5.395 4.527 -0.010 0.000 0.309 248 F C -0.413 175.352 175.800 -0.058 0.000 1.129 248 F CA -0.757 57.254 58.000 0.017 0.000 0.948 248 F CB 1.339 40.379 39.000 0.067 0.000 1.315 248 F HN 1.158 nan 8.300 nan 0.000 0.447 249 A N 1.471 124.395 122.820 0.173 0.000 2.386 249 A HA 0.861 5.175 4.320 -0.009 0.000 0.311 249 A C -1.743 175.922 177.584 0.134 0.000 1.068 249 A CA -0.939 51.139 52.037 0.069 0.000 0.743 249 A CB 1.706 20.723 19.000 0.027 0.000 1.258 249 A HN 0.902 nan 8.150 nan 0.000 0.429 250 V N 0.870 120.822 119.914 0.064 0.000 2.540 250 V HA 0.873 4.987 4.120 -0.009 0.000 0.302 250 V C 0.242 176.330 176.094 -0.010 0.000 1.035 250 V CA 0.152 62.449 62.300 -0.004 0.000 0.873 250 V CB 1.130 32.859 31.823 -0.156 0.000 0.992 250 V HN 1.635 nan 8.190 nan 0.000 0.428 251 A N 2.301 125.173 122.820 0.086 0.000 2.601 251 A HA 0.606 4.921 4.320 -0.009 0.000 0.291 251 A C -0.772 176.924 177.584 0.187 0.000 1.075 251 A CA -0.657 51.477 52.037 0.163 0.000 0.671 251 A CB 1.174 20.257 19.000 0.140 0.000 1.277 251 A HN 0.946 nan 8.150 nan 0.000 0.417 252 H N 1.104 120.237 119.070 0.106 0.000 3.038 252 H HA 0.038 4.589 4.556 -0.009 0.000 0.338 252 H C -1.625 173.735 175.328 0.053 0.000 1.041 252 H CA 0.049 56.135 56.048 0.063 0.000 1.394 252 H CB 0.984 30.762 29.762 0.028 0.000 1.357 252 H HN 0.237 nan 8.280 nan 0.000 0.600 253 P HA -0.184 nan 4.420 nan 0.000 0.217 253 P C 1.104 178.424 177.300 0.034 0.000 1.151 253 P CA 1.779 64.796 63.100 -0.139 0.000 0.849 253 P CB 0.203 31.752 31.700 -0.253 0.000 0.787 254 E N -0.975 119.358 120.200 0.222 0.000 2.072 254 E HA -0.112 4.233 4.350 -0.009 0.000 0.191 254 E C 2.103 178.794 176.600 0.152 0.000 0.985 254 E CA 1.139 57.661 56.400 0.204 0.000 0.801 254 E CB -0.457 29.389 29.700 0.244 0.000 0.750 254 E HN 0.151 nan 8.360 nan 0.000 0.452 255 A N 1.045 123.997 122.820 0.220 0.000 1.897 255 A HA -0.133 4.182 4.320 -0.009 0.000 0.215 255 A C 2.127 179.786 177.584 0.124 0.000 1.181 255 A CA 0.776 52.918 52.037 0.174 0.000 0.620 255 A CB -0.484 18.672 19.000 0.259 0.000 0.821 255 A HN 0.200 nan 8.150 nan 0.000 0.443 256 L N -0.082 121.213 121.223 0.119 0.000 2.079 256 L HA -0.222 4.113 4.340 -0.009 0.000 0.210 256 L C 2.580 179.483 176.870 0.054 0.000 1.081 256 L CA 2.531 57.419 54.840 0.080 0.000 0.752 256 L CB -0.546 41.552 42.059 0.065 0.000 0.896 256 L HN 0.626 nan 8.230 nan 0.000 0.433 257 Q N -0.995 118.831 119.800 0.044 0.000 2.084 257 Q HA -0.228 4.107 4.340 -0.009 0.000 0.202 257 Q C 2.031 178.040 176.000 0.014 0.000 0.978 257 Q CA 1.429 57.248 55.803 0.025 0.000 0.844 257 Q CB 0.040 28.790 28.738 0.019 0.000 0.898 257 Q HN 0.342 nan 8.270 nan 0.000 0.426 258 K N 0.510 120.913 120.400 0.004 0.000 2.057 258 K HA -0.115 4.199 4.320 -0.009 0.000 0.207 258 K C 2.173 178.765 176.600 -0.013 0.000 1.049 258 K CA 0.951 57.222 56.287 -0.028 0.000 0.931 258 K CB -0.425 32.023 32.500 -0.087 0.000 0.714 258 K HN 0.323 nan 8.250 nan 0.000 0.440 259 L N 0.607 121.839 121.223 0.015 0.000 2.046 259 L HA -0.182 4.153 4.340 -0.009 0.000 0.208 259 L C 2.451 179.343 176.870 0.036 0.000 1.077 259 L CA 0.820 55.681 54.840 0.035 0.000 0.747 259 L CB -0.725 41.371 42.059 0.062 0.000 0.896 259 L HN -0.124 nan 8.230 nan 0.000 0.432 260 V N -0.303 119.633 119.914 0.037 0.000 2.287 260 V HA -0.343 3.772 4.120 -0.009 0.000 0.248 260 V C 2.470 178.582 176.094 0.029 0.000 1.053 260 V CA 1.960 64.283 62.300 0.038 0.000 1.027 260 V CB -0.635 31.209 31.823 0.036 0.000 0.646 260 V HN 0.517 nan 8.190 nan 0.000 0.447 261 Q N -0.486 119.324 119.800 0.016 0.000 2.172 261 Q HA -0.075 4.260 4.340 -0.009 0.000 0.200 261 Q C 2.392 178.396 176.000 0.008 0.000 0.964 261 Q CA 1.453 57.261 55.803 0.008 0.000 0.855 261 Q CB -0.354 28.383 28.738 -0.002 0.000 0.918 261 Q HN 0.686 nan 8.270 nan 0.000 0.444 262 A N 1.601 124.424 122.820 0.006 0.000 1.898 262 A HA -0.209 4.105 4.320 -0.009 0.000 0.216 262 A C 2.010 179.606 177.584 0.020 0.000 1.181 262 A CA 1.512 53.554 52.037 0.008 0.000 0.620 262 A CB -0.371 18.633 19.000 0.006 0.000 0.819 262 A HN 0.197 nan 8.150 nan 0.000 0.442 263 K N -0.302 120.116 120.400 0.030 0.000 2.057 263 K HA -0.220 4.095 4.320 -0.009 0.000 0.207 263 K C 2.205 178.829 176.600 0.040 0.000 1.049 263 K CA 1.636 57.947 56.287 0.040 0.000 0.931 263 K CB -0.232 32.301 32.500 0.055 0.000 0.714 263 K HN 0.642 nan 8.250 nan 0.000 0.440 264 Q N -0.680 119.143 119.800 0.037 0.000 2.096 264 Q HA -0.178 4.157 4.340 -0.009 0.000 0.208 264 Q C 2.118 178.131 176.000 0.022 0.000 0.993 264 Q CA 1.710 57.533 55.803 0.033 0.000 0.862 264 Q CB -0.317 28.434 28.738 0.022 0.000 0.915 264 Q HN 0.540 nan 8.270 nan 0.000 0.416 265 G N -0.020 108.790 108.800 0.015 0.000 2.511 265 G HA2 -0.022 3.933 3.960 -0.009 0.000 0.217 265 G HA3 -0.022 3.933 3.960 -0.009 0.000 0.217 265 G C 1.379 176.286 174.900 0.012 0.000 1.133 265 G CA 0.663 45.770 45.100 0.010 0.000 0.792 265 G HN 0.394 nan 8.290 nan 0.000 0.539 266 A N 1.109 123.939 122.820 0.016 0.000 1.898 266 A HA 0.197 4.512 4.320 -0.009 0.000 0.214 266 A C 1.690 179.279 177.584 0.009 0.000 1.183 266 A CA 2.040 54.086 52.037 0.014 0.000 0.622 266 A CB 0.099 19.110 19.000 0.019 0.000 0.824 266 A HN 0.436 nan 8.150 nan 0.000 0.444 267 D N -3.080 117.327 120.400 0.011 0.000 2.619 267 D HA 0.183 4.817 4.640 -0.009 0.000 0.300 267 D C 0.685 176.978 176.300 -0.011 0.000 1.502 267 D CA 0.357 54.354 54.000 -0.005 0.000 0.865 267 D CB -0.927 39.863 40.800 -0.017 0.000 1.343 267 D HN 0.301 nan 8.370 nan 0.000 0.447 268 L N -0.396 120.843 121.223 0.027 0.000 3.519 268 L HA -0.311 4.023 4.340 -0.009 0.000 0.056 268 L C 0.367 177.332 176.870 0.159 0.000 4.396 268 L CA 2.251 57.139 54.840 0.080 0.000 0.548 268 L CB -1.976 40.150 42.059 0.110 0.000 3.530 268 L HN 0.680 nan 8.230 nan 0.000 0.816 269 H N -1.493 117.628 119.070 0.084 0.000 3.046 269 H HA 0.404 4.952 4.556 -0.014 0.000 0.361 269 H C -0.904 174.467 175.328 0.071 0.000 1.235 269 H CA -0.194 55.902 56.048 0.080 0.000 1.146 269 H CB 1.269 31.088 29.762 0.095 0.000 1.859 269 H HN 0.050 nan 8.280 nan 0.000 0.548 270 T N 4.717 119.365 114.554 0.157 0.000 2.934 270 T HA 0.098 4.443 4.350 -0.009 0.000 0.306 270 T C -2.251 172.551 174.700 0.170 0.000 1.042 270 T CA -0.510 61.655 62.100 0.109 0.000 1.145 270 T CB 0.223 69.172 68.868 0.135 0.000 0.982 270 T HN 0.399 nan 8.240 nan 0.000 0.544 271 P HA 0.024 nan 4.420 nan 0.000 0.264 271 P C 0.898 178.252 177.300 0.091 0.000 1.183 271 P CA -0.054 63.082 63.100 0.060 0.000 0.763 271 P CB 0.507 32.199 31.700 -0.014 0.000 0.807 272 M N 2.304 121.964 119.600 0.099 0.000 2.193 272 M HA -0.085 4.390 4.480 -0.009 0.000 0.265 272 M C 1.925 178.146 176.300 -0.133 0.000 1.071 272 M CA 1.220 56.510 55.300 -0.017 0.000 1.140 272 M CB -1.234 31.341 32.600 -0.042 0.000 1.369 272 M HN 0.291 nan 8.290 nan 0.000 0.423 273 L N 1.593 122.754 121.223 -0.104 0.000 2.051 273 L HA -0.264 4.071 4.340 -0.009 0.000 0.214 273 L C 1.801 178.590 176.870 -0.135 0.000 1.076 273 L CA 2.013 56.776 54.840 -0.128 0.000 0.758 273 L CB -1.012 40.992 42.059 -0.092 0.000 0.890 273 L HN 0.391 nan 8.230 nan 0.000 0.433 274 N N -1.242 117.402 118.700 -0.093 0.000 2.142 274 N HA -0.187 4.548 4.740 -0.009 0.000 0.186 274 N C 1.717 177.168 175.510 -0.100 0.000 1.023 274 N CA 1.464 54.464 53.050 -0.082 0.000 0.852 274 N CB -0.150 38.313 38.487 -0.040 0.000 0.998 274 N HN 0.610 nan 8.380 nan 0.000 0.424 275 Q N 0.795 120.545 119.800 -0.083 0.000 2.050 275 Q HA -0.050 4.285 4.340 -0.009 0.000 0.202 275 Q C 2.119 178.030 176.000 -0.148 0.000 0.980 275 Q CA 1.278 57.042 55.803 -0.064 0.000 0.840 275 Q CB -0.118 28.630 28.738 0.017 0.000 0.898 275 Q HN 0.409 nan 8.270 nan 0.000 0.424 276 M N 0.036 119.424 119.600 -0.352 0.000 2.159 276 M HA -0.165 4.310 4.480 -0.009 0.000 0.263 276 M C 2.139 178.323 176.300 -0.194 0.000 1.063 276 M CA 0.964 55.994 55.300 -0.449 0.000 1.110 276 M CB -0.230 32.004 32.600 -0.611 0.000 1.374 276 M HN 0.187 nan 8.290 nan 0.000 0.411 277 L N 0.010 121.120 121.223 -0.189 0.000 2.056 277 L HA -0.079 4.256 4.340 -0.009 0.000 0.207 277 L C 2.200 178.945 176.870 -0.208 0.000 1.078 277 L CA 1.485 56.224 54.840 -0.167 0.000 0.749 277 L CB -0.529 41.444 42.059 -0.143 0.000 0.901 277 L HN 0.005 nan 8.230 nan 0.000 0.433 278 V N -0.152 119.612 119.914 -0.249 0.000 2.287 278 V HA -0.370 3.745 4.120 -0.009 0.000 0.248 278 V C 2.629 178.432 176.094 -0.486 0.000 1.053 278 V CA 2.220 64.273 62.300 -0.411 0.000 1.027 278 V CB -1.001 30.485 31.823 -0.561 0.000 0.646 278 V HN 0.679 nan 8.190 nan 0.000 0.447 279 H N -0.228 118.582 119.070 -0.433 0.000 2.357 279 H HA -0.130 4.422 4.556 -0.008 0.000 0.301 279 H C 2.379 177.490 175.328 -0.362 0.000 1.082 279 H CA 1.540 57.317 56.048 -0.452 0.000 1.342 279 H CB 0.317 30.000 29.762 -0.131 0.000 1.389 279 H HN 0.409 nan 8.280 nan 0.000 0.511 280 E N 0.883 120.892 120.200 -0.319 0.000 2.110 280 E HA -0.133 4.212 4.350 -0.009 0.000 0.193 280 E C 2.610 179.031 176.600 -0.298 0.000 0.988 280 E CA 0.509 56.729 56.400 -0.299 0.000 0.804 280 E CB -0.200 29.402 29.700 -0.163 0.000 0.745 280 E HN 0.532 nan 8.360 nan 0.000 0.458 281 L N 0.013 121.062 121.223 -0.290 0.000 2.217 281 L HA -0.086 4.248 4.340 -0.009 0.000 0.211 281 L C 2.179 178.888 176.870 -0.268 0.000 1.107 281 L CA 0.694 55.393 54.840 -0.234 0.000 0.783 281 L CB -0.073 41.868 42.059 -0.196 0.000 0.919 281 L HN 0.067 nan 8.230 nan 0.000 0.442 282 L N -0.861 120.086 121.223 -0.460 0.000 2.731 282 L HA 0.037 4.372 4.340 -0.009 0.000 0.240 282 L C 2.232 178.882 176.870 -0.367 0.000 1.120 282 L CA 0.002 54.540 54.840 -0.505 0.000 0.913 282 L CB -0.047 41.421 42.059 -0.985 0.000 1.213 282 L HN 0.213 nan 8.230 nan 0.000 0.515 283 K N 0.773 120.900 120.400 -0.454 0.000 2.283 283 K HA -0.027 4.287 4.320 -0.009 0.000 0.202 283 K C 0.073 176.685 176.600 0.019 0.000 1.048 283 K CA 0.902 57.065 56.287 -0.206 0.000 0.948 283 K CB 0.090 32.314 32.500 -0.461 0.000 0.742 283 K HN 0.289 nan 8.250 nan 0.000 0.458 284 E N -0.382 119.806 120.200 -0.020 0.000 2.234 284 E HA 0.336 4.681 4.350 -0.009 0.000 0.266 284 E C -0.415 176.223 176.600 0.064 0.000 0.877 284 E CA -0.409 56.014 56.400 0.038 0.000 0.758 284 E CB 1.926 31.628 29.700 0.004 0.000 1.170 284 E HN 0.320 nan 8.360 nan 0.000 0.415 285 G N 2.249 111.109 108.800 0.101 0.000 2.143 285 G HA2 -0.329 3.626 3.960 -0.009 0.000 0.249 285 G HA3 -0.329 3.626 3.960 -0.009 0.000 0.249 285 G C 0.469 175.473 174.900 0.173 0.000 0.981 285 G CA 0.270 45.432 45.100 0.102 0.000 0.665 285 G HN 0.575 nan 8.290 nan 0.000 0.528 286 F N 2.172 122.140 119.950 0.030 0.000 2.095 286 F HA -0.059 4.463 4.527 -0.008 0.000 0.298 286 F C 2.489 178.291 175.800 0.003 0.000 1.104 286 F CA 2.273 60.287 58.000 0.023 0.000 1.232 286 F CB -0.741 38.307 39.000 0.079 0.000 0.987 286 F HN 0.204 nan 8.300 nan 0.000 0.475 287 S N 0.122 115.789 115.700 -0.055 0.000 2.365 287 S HA -0.233 4.231 4.470 -0.009 0.000 0.225 287 S C 1.761 176.311 174.600 -0.082 0.000 1.039 287 S CA 1.688 59.801 58.200 -0.144 0.000 1.033 287 S CB -0.330 62.842 63.200 -0.048 0.000 0.887 287 S HN 0.404 nan 8.310 nan 0.000 0.447 288 E N 0.894 121.087 120.200 -0.011 0.000 2.077 288 E HA -0.103 4.242 4.350 -0.009 0.000 0.193 288 E C 2.093 178.696 176.600 0.004 0.000 0.989 288 E CA 0.871 57.273 56.400 0.002 0.000 0.800 288 E CB -0.209 29.505 29.700 0.022 0.000 0.746 288 E HN 0.408 nan 8.360 nan 0.000 0.452 289 R N 0.476 120.999 120.500 0.038 0.000 2.073 289 R HA -0.108 4.227 4.340 -0.009 0.000 0.234 289 R C 2.145 178.458 176.300 0.021 0.000 1.134 289 R CA 1.197 57.337 56.100 0.066 0.000 0.952 289 R CB -0.331 30.077 30.300 0.180 0.000 0.850 289 R HN 0.198 nan 8.270 nan 0.000 0.433 290 L N 0.423 121.599 121.223 -0.077 0.000 2.083 290 L HA -0.160 4.175 4.340 -0.009 0.000 0.209 290 L C 2.516 179.335 176.870 -0.085 0.000 1.083 290 L CA 1.461 56.227 54.840 -0.124 0.000 0.752 290 L CB -0.427 41.439 42.059 -0.322 0.000 0.899 290 L HN 0.296 nan 8.230 nan 0.000 0.433 291 E N 0.489 120.643 120.200 -0.076 0.000 2.077 291 E HA -0.252 4.093 4.350 -0.009 0.000 0.193 291 E C 2.310 178.885 176.600 -0.042 0.000 0.989 291 E CA 1.241 57.607 56.400 -0.058 0.000 0.800 291 E CB -0.051 29.630 29.700 -0.033 0.000 0.746 291 E HN 0.173 nan 8.360 nan 0.000 0.452 292 R N 0.018 120.501 120.500 -0.028 0.000 2.081 292 R HA -0.120 4.215 4.340 -0.009 0.000 0.235 292 R C 2.421 178.696 176.300 -0.043 0.000 1.131 292 R CA 1.600 57.679 56.100 -0.034 0.000 0.960 292 R CB -0.463 29.823 30.300 -0.025 0.000 0.856 292 R HN 0.324 nan 8.270 nan 0.000 0.436 293 V N 0.070 119.982 119.914 -0.004 0.000 2.427 293 V HA -0.169 3.946 4.120 -0.009 0.000 0.248 293 V C 2.112 178.270 176.094 0.106 0.000 1.051 293 V CA 1.500 63.817 62.300 0.029 0.000 1.048 293 V CB -0.486 31.432 31.823 0.158 0.000 0.666 293 V HN 0.302 nan 8.190 nan 0.000 0.456 294 R N -0.135 120.407 120.500 0.071 0.000 2.083 294 R HA -0.129 4.206 4.340 -0.009 0.000 0.237 294 R C 2.634 178.968 176.300 0.058 0.000 1.137 294 R CA 2.167 58.325 56.100 0.097 0.000 0.951 294 R CB -0.442 29.811 30.300 -0.079 0.000 0.851 294 R HN 0.474 nan 8.270 nan 0.000 0.434 295 R N 0.131 120.612 120.500 -0.031 0.000 2.080 295 R HA -0.130 4.204 4.340 -0.009 0.000 0.236 295 R C 2.347 178.566 176.300 -0.134 0.000 1.137 295 R CA 1.600 57.650 56.100 -0.085 0.000 0.943 295 R CB -0.559 29.696 30.300 -0.075 0.000 0.846 295 R HN 0.045 nan 8.270 nan 0.000 0.431 296 V N -0.154 119.664 119.914 -0.159 0.000 2.287 296 V HA -0.296 3.818 4.120 -0.009 0.000 0.248 296 V C 1.830 177.767 176.094 -0.262 0.000 1.053 296 V CA 1.862 64.005 62.300 -0.260 0.000 1.027 296 V CB -0.558 31.032 31.823 -0.389 0.000 0.646 296 V HN 0.359 nan 8.190 nan 0.000 0.447 297 Y N -0.345 119.948 120.300 -0.011 0.000 2.314 297 Y HA -0.142 4.402 4.550 -0.009 0.000 0.293 297 Y C 2.747 178.464 175.900 -0.306 0.000 1.129 297 Y CA 1.530 59.676 58.100 0.076 0.000 1.201 297 Y CB -0.215 38.440 38.460 0.324 0.000 0.999 297 Y HN 0.061 nan 8.280 nan 0.000 0.541 298 R N 0.947 121.117 120.500 -0.550 0.000 2.083 298 R HA -0.208 4.126 4.340 -0.009 0.000 0.237 298 R C 1.901 177.796 176.300 -0.675 0.000 1.137 298 R CA 2.044 57.411 56.100 -1.222 0.000 0.951 298 R CB -0.196 29.641 30.300 -0.771 0.000 0.851 298 R HN 0.416 nan 8.270 nan 0.000 0.434 299 E N 0.129 120.099 120.200 -0.383 0.000 2.085 299 E HA -0.216 4.129 4.350 -0.009 0.000 0.194 299 E C 2.058 178.506 176.600 -0.254 0.000 0.994 299 E CA 1.448 57.686 56.400 -0.270 0.000 0.801 299 E CB 0.044 29.634 29.700 -0.182 0.000 0.743 299 E HN 0.366 nan 8.360 nan 0.000 0.453 300 K N 0.388 120.664 120.400 -0.206 0.000 2.057 300 K HA -0.066 4.248 4.320 -0.009 0.000 0.206 300 K C 2.209 178.589 176.600 -0.367 0.000 1.050 300 K CA 0.927 57.141 56.287 -0.122 0.000 0.935 300 K CB -0.097 32.479 32.500 0.127 0.000 0.715 300 K HN 0.031 nan 8.250 nan 0.000 0.439 301 A N 1.572 123.965 122.820 -0.711 0.000 1.908 301 A HA -0.251 4.064 4.320 -0.009 0.000 0.218 301 A C 2.070 179.291 177.584 -0.605 0.000 1.181 301 A CA 1.458 52.850 52.037 -1.074 0.000 0.627 301 A CB -0.475 18.002 19.000 -0.873 0.000 0.818 301 A HN 0.305 nan 8.150 nan 0.000 0.445 302 Q N -0.784 118.705 119.800 -0.518 0.000 2.050 302 Q HA -0.085 4.249 4.340 -0.009 0.000 0.202 302 Q C 2.476 178.148 176.000 -0.546 0.000 0.980 302 Q CA 1.380 56.865 55.803 -0.531 0.000 0.840 302 Q CB -0.389 28.091 28.738 -0.429 0.000 0.898 302 Q HN 0.687 nan 8.270 nan 0.000 0.424 303 A N 0.701 123.334 122.820 -0.312 0.000 1.883 303 A HA -0.249 4.066 4.320 -0.009 0.000 0.217 303 A C 2.055 179.574 177.584 -0.109 0.000 1.186 303 A CA 1.733 53.684 52.037 -0.144 0.000 0.624 303 A CB -0.541 18.417 19.000 -0.070 0.000 0.822 303 A HN 0.380 nan 8.150 nan 0.000 0.444 304 M N -0.275 119.232 119.600 -0.154 0.000 2.080 304 M HA -0.070 4.405 4.480 -0.009 0.000 0.260 304 M C 1.882 178.107 176.300 -0.124 0.000 1.068 304 M CA 1.649 56.887 55.300 -0.103 0.000 1.109 304 M CB -0.511 32.025 32.600 -0.107 0.000 1.342 304 M HN 0.370 nan 8.290 nan 0.000 0.405 305 L N -1.326 119.796 121.223 -0.168 0.000 2.056 305 L HA -0.230 4.104 4.340 -0.009 0.000 0.207 305 L C 2.527 179.430 176.870 0.055 0.000 1.078 305 L CA 0.924 55.727 54.840 -0.061 0.000 0.749 305 L CB -1.104 40.911 42.059 -0.073 0.000 0.901 305 L HN 0.377 nan 8.230 nan 0.000 0.433 306 H N -0.232 118.818 119.070 -0.034 0.000 2.353 306 H HA -0.066 4.485 4.556 -0.009 0.000 0.300 306 H C 2.257 177.569 175.328 -0.026 0.000 1.090 306 H CA 1.238 57.273 56.048 -0.021 0.000 1.327 306 H CB -0.349 29.395 29.762 -0.030 0.000 1.383 306 H HN 0.323 nan 8.280 nan 0.000 0.508 307 A N 0.756 123.623 122.820 0.079 0.000 1.898 307 A HA -0.076 4.238 4.320 -0.009 0.000 0.216 307 A C 2.665 180.219 177.584 -0.049 0.000 1.181 307 A CA 1.071 53.116 52.037 0.012 0.000 0.620 307 A CB -0.836 18.166 19.000 0.002 0.000 0.819 307 A HN 0.296 nan 8.150 nan 0.000 0.442 308 L N -0.411 120.739 121.223 -0.122 0.000 2.046 308 L HA -0.206 4.129 4.340 -0.009 0.000 0.208 308 L C 2.140 178.976 176.870 -0.056 0.000 1.077 308 L CA 1.464 56.142 54.840 -0.269 0.000 0.747 308 L CB -0.684 40.967 42.059 -0.681 0.000 0.896 308 L HN 0.296 nan 8.230 nan 0.000 0.432 309 D N -0.300 120.155 120.400 0.092 0.000 2.123 309 D HA -0.225 4.409 4.640 -0.009 0.000 0.196 309 D C 2.200 178.546 176.300 0.077 0.000 0.992 309 D CA 1.251 55.345 54.000 0.156 0.000 0.833 309 D CB -0.152 40.739 40.800 0.151 0.000 0.954 309 D HN 0.258 nan 8.370 nan 0.000 0.455 310 R N 0.623 121.147 120.500 0.039 0.000 2.066 310 R HA -0.090 4.245 4.340 -0.009 0.000 0.232 310 R C 1.522 177.825 176.300 0.006 0.000 1.131 310 R CA 1.191 57.300 56.100 0.016 0.000 0.955 310 R CB 0.193 30.498 30.300 0.007 0.000 0.851 310 R HN 0.042 nan 8.270 nan 0.000 0.432 311 E N 0.020 120.213 120.200 -0.012 0.000 2.364 311 E HA 0.084 4.429 4.350 -0.009 0.000 0.196 311 E C 0.047 176.630 176.600 -0.029 0.000 0.990 311 E CA 0.149 56.534 56.400 -0.024 0.000 0.886 311 E CB 0.780 30.456 29.700 -0.041 0.000 0.866 311 E HN 0.099 nan 8.360 nan 0.000 0.493 312 V N 5.082 124.979 119.914 -0.028 0.000 2.439 312 V HA 0.191 4.305 4.120 -0.009 0.000 0.282 312 V C -2.154 173.962 176.094 0.037 0.000 1.039 312 V CA -1.841 60.449 62.300 -0.017 0.000 0.913 312 V CB 1.416 33.206 31.823 -0.054 0.000 0.983 312 V HN 0.006 nan 8.190 nan 0.000 0.460 313 P HA 0.133 nan 4.420 nan 0.000 0.268 313 P C 0.042 177.368 177.300 0.043 0.000 1.205 313 P CA -0.277 62.839 63.100 0.025 0.000 0.771 313 P CB 0.806 32.512 31.700 0.010 0.000 0.858 314 K N 2.089 122.508 120.400 0.031 0.000 2.525 314 K HA -0.044 4.271 4.320 -0.009 0.000 0.192 314 K C 1.076 177.680 176.600 0.006 0.000 1.029 314 K CA 0.691 56.993 56.287 0.025 0.000 1.029 314 K CB 0.011 32.519 32.500 0.013 0.000 0.814 314 K HN 0.485 nan 8.250 nan 0.000 0.503 315 E N 0.446 120.650 120.200 0.007 0.000 2.274 315 E HA -0.040 4.305 4.350 -0.009 0.000 0.194 315 E C 0.399 176.998 176.600 -0.002 0.000 0.996 315 E CA 0.271 56.669 56.400 -0.002 0.000 0.840 315 E CB 0.119 29.817 29.700 -0.003 0.000 0.772 315 E HN -0.106 nan 8.360 nan 0.000 0.491 316 V N 1.838 121.762 119.914 0.017 0.000 2.509 316 V HA 0.256 4.371 4.120 -0.009 0.000 0.284 316 V C 0.175 176.297 176.094 0.047 0.000 1.047 316 V CA -0.451 61.867 62.300 0.030 0.000 0.952 316 V CB 1.314 33.162 31.823 0.041 0.000 0.988 316 V HN 0.079 nan 8.190 nan 0.000 0.469 317 R N 3.957 124.464 120.500 0.012 0.000 2.604 317 R HA 0.746 5.081 4.340 -0.009 0.000 0.287 317 R C -1.406 174.914 176.300 0.033 0.000 0.970 317 R CA -0.531 55.529 56.100 -0.068 0.000 0.946 317 R CB 1.669 31.933 30.300 -0.061 0.000 1.127 317 R HN 0.785 nan 8.270 nan 0.000 0.473 318 Y N -2.649 117.637 120.300 -0.023 0.000 2.552 318 Y HA 0.430 4.975 4.550 -0.009 0.000 0.337 318 Y C -0.350 175.582 175.900 0.054 0.000 1.094 318 Y CA -1.541 56.555 58.100 -0.007 0.000 1.028 318 Y CB 0.660 39.099 38.460 -0.034 0.000 1.321 318 Y HN 0.646 nan 8.280 nan 0.000 0.456 319 T N -0.013 114.698 114.554 0.263 0.000 2.860 319 T HA 0.559 4.904 4.350 -0.009 0.000 0.299 319 T C -0.325 174.517 174.700 0.236 0.000 1.045 319 T CA -0.899 61.328 62.100 0.211 0.000 1.071 319 T CB 0.695 69.713 68.868 0.249 0.000 0.985 319 T HN 0.780 nan 8.240 nan 0.000 0.537 320 R N 2.268 122.870 120.500 0.170 0.000 2.358 320 R HA 0.372 4.707 4.340 -0.009 0.000 0.309 320 R C -2.587 173.814 176.300 0.169 0.000 1.026 320 R CA -1.868 54.332 56.100 0.167 0.000 0.909 320 R CB 1.407 31.774 30.300 0.112 0.000 1.153 320 R HN 0.596 nan 8.270 nan 0.000 0.515 321 P HA 0.116 nan 4.420 nan 0.000 0.275 321 P C -0.596 176.813 177.300 0.183 0.000 1.228 321 P CA -0.371 62.849 63.100 0.200 0.000 0.786 321 P CB 1.215 33.078 31.700 0.272 0.000 0.927 322 K N 0.844 121.305 120.400 0.103 0.000 2.440 322 K HA 0.464 4.779 4.320 -0.009 0.000 0.206 322 K C 0.700 176.918 176.600 -0.636 0.000 1.025 322 K CA -0.267 56.062 56.287 0.070 0.000 1.135 322 K CB 0.652 33.288 32.500 0.226 0.000 0.856 322 K HN 0.746 nan 8.250 nan 0.000 0.502 323 G N -0.675 107.259 108.800 -1.444 0.000 2.322 323 G HA2 0.399 4.354 3.960 -0.009 0.000 0.295 323 G HA3 0.399 4.354 3.960 -0.009 0.000 0.295 323 G C -0.262 173.644 174.900 -1.656 0.000 1.369 323 G CA -0.284 43.119 45.100 -2.828 0.000 0.821 323 G HN 0.247 nan 8.290 nan 0.000 0.536 324 G N -0.996 107.052 108.800 -1.253 0.000 2.562 324 G HA2 -0.027 3.928 3.960 -0.009 0.000 0.250 324 G HA3 -0.027 3.928 3.960 -0.009 0.000 0.250 324 G C 0.784 175.328 174.900 -0.595 0.000 1.269 324 G CA 0.978 45.687 45.100 -0.652 0.000 0.919 324 G HN 1.366 nan 8.290 nan 0.000 0.574 325 M N -0.515 118.476 119.600 -1.014 0.000 2.289 325 M HA 0.415 4.890 4.480 -0.009 0.000 0.335 325 M C -0.659 174.558 176.300 -1.805 0.000 0.961 325 M CA 0.301 54.711 55.300 -1.482 0.000 1.018 325 M CB 0.788 32.455 32.600 -1.556 0.000 1.678 325 M HN 0.220 nan 8.290 nan 0.000 0.589 326 F N -0.314 119.288 119.950 -0.580 0.000 2.563 326 F HA 0.603 5.125 4.527 -0.009 0.000 0.316 326 F C -0.261 175.601 175.800 0.104 0.000 1.076 326 F CA -1.457 56.398 58.000 -0.241 0.000 0.921 326 F CB 1.284 40.172 39.000 -0.186 0.000 1.209 326 F HN -0.440 nan 8.300 nan 0.000 0.462 327 V N 2.142 122.291 119.914 0.391 0.000 2.555 327 V HA 0.308 4.423 4.120 -0.009 0.000 0.302 327 V C -1.134 175.146 176.094 0.310 0.000 1.038 327 V CA -0.963 61.540 62.300 0.337 0.000 0.887 327 V CB 2.190 34.165 31.823 0.253 0.000 0.991 327 V HN 0.826 nan 8.190 nan 0.000 0.434 328 W N 7.343 128.684 121.300 0.069 0.000 2.475 328 W HA 0.670 5.325 4.660 -0.009 0.000 0.317 328 W C -1.092 175.457 176.519 0.050 0.000 1.046 328 W CA -0.831 56.512 57.345 -0.002 0.000 1.215 328 W CB 1.796 31.228 29.460 -0.047 0.000 1.335 328 W HN 0.580 nan 8.180 nan 0.000 0.471 329 M N 5.457 124.778 119.600 -0.465 0.000 2.456 329 M HA 0.370 4.845 4.480 -0.009 0.000 0.324 329 M C -1.238 174.745 176.300 -0.528 0.000 1.124 329 M CA -0.104 54.986 55.300 -0.352 0.000 0.959 329 M CB 1.927 34.358 32.600 -0.281 0.000 1.692 329 M HN 0.464 nan 8.290 nan 0.000 0.444 330 E N 5.094 125.133 120.200 -0.268 0.000 2.218 330 E HA 0.449 4.794 4.350 -0.009 0.000 0.263 330 E C -1.478 175.050 176.600 -0.120 0.000 0.879 330 E CA -0.552 55.722 56.400 -0.210 0.000 0.762 330 E CB 2.245 31.884 29.700 -0.102 0.000 1.166 330 E HN 0.663 nan 8.360 nan 0.000 0.415 331 L N 3.477 124.628 121.223 -0.120 0.000 2.379 331 L HA 0.415 4.750 4.340 -0.009 0.000 0.269 331 L C -2.155 174.685 176.870 -0.050 0.000 1.084 331 L CA -2.412 52.381 54.840 -0.078 0.000 0.802 331 L CB 0.366 42.379 42.059 -0.078 0.000 1.175 331 L HN 0.230 nan 8.230 nan 0.000 0.448 332 P HA -0.128 nan 4.420 nan 0.000 0.257 332 P C -0.586 176.700 177.300 -0.024 0.000 1.162 332 P CA 0.271 63.358 63.100 -0.023 0.000 0.762 332 P CB 0.106 31.797 31.700 -0.016 0.000 0.753 333 K N 3.381 123.767 120.400 -0.022 0.000 2.366 333 K HA 0.112 4.426 4.320 -0.009 0.000 0.279 333 K C 1.354 177.943 176.600 -0.018 0.000 1.098 333 K CA 1.374 57.646 56.287 -0.024 0.000 1.087 333 K CB -0.703 31.785 32.500 -0.021 0.000 0.901 333 K HN 0.788 nan 8.250 nan 0.000 0.463 334 G N 3.034 111.823 108.800 -0.019 0.000 3.514 334 G HA2 -0.158 3.797 3.960 -0.009 0.000 0.197 334 G HA3 -0.158 3.797 3.960 -0.009 0.000 0.197 334 G C -0.247 174.649 174.900 -0.008 0.000 1.098 334 G CA -0.633 44.460 45.100 -0.012 0.000 0.884 334 G HN 0.477 nan 8.290 nan 0.000 0.433 335 L N 2.781 123.998 121.223 -0.009 0.000 2.380 335 L HA 0.626 4.961 4.340 -0.009 0.000 0.273 335 L C 0.327 177.199 176.870 0.003 0.000 1.138 335 L CA 0.146 54.985 54.840 -0.001 0.000 0.832 335 L CB 1.466 43.522 42.059 -0.006 0.000 1.124 335 L HN 0.313 nan 8.230 nan 0.000 0.454 336 S N 3.123 118.836 115.700 0.023 0.000 2.457 336 S HA 0.391 4.855 4.470 -0.009 0.000 0.289 336 S C 0.978 175.625 174.600 0.079 0.000 1.163 336 S CA -0.095 58.128 58.200 0.038 0.000 1.078 336 S CB 1.598 64.824 63.200 0.042 0.000 0.987 336 S HN 0.763 nan 8.310 nan 0.000 0.482 337 A N 4.737 127.611 122.820 0.091 0.000 1.972 337 A HA -0.024 4.291 4.320 -0.009 0.000 0.219 337 A C 2.049 179.809 177.584 0.293 0.000 1.169 337 A CA 1.090 53.245 52.037 0.196 0.000 0.635 337 A CB -0.472 18.635 19.000 0.179 0.000 0.810 337 A HN 0.878 nan 8.150 nan 0.000 0.446 338 E N -0.385 119.917 120.200 0.169 0.000 2.072 338 E HA -0.133 4.211 4.350 -0.009 0.000 0.191 338 E C 2.204 178.914 176.600 0.183 0.000 0.985 338 E CA 1.137 57.618 56.400 0.134 0.000 0.801 338 E CB -0.558 29.171 29.700 0.048 0.000 0.750 338 E HN 0.587 nan 8.360 nan 0.000 0.452 339 G N 1.604 110.491 108.800 0.144 0.000 2.421 339 G HA2 -0.241 3.713 3.960 -0.009 0.000 0.216 339 G HA3 -0.241 3.713 3.960 -0.009 0.000 0.216 339 G C 1.648 176.645 174.900 0.163 0.000 1.171 339 G CA 0.692 45.867 45.100 0.125 0.000 0.775 339 G HN 0.218 nan 8.290 nan 0.000 0.543 340 L N -0.186 121.165 121.223 0.213 0.000 2.042 340 L HA 0.021 4.356 4.340 -0.009 0.000 0.210 340 L C 2.457 179.553 176.870 0.376 0.000 1.076 340 L CA 1.784 56.791 54.840 0.278 0.000 0.749 340 L CB -0.606 41.623 42.059 0.285 0.000 0.893 340 L HN 0.246 nan 8.230 nan 0.000 0.432 341 F N -0.009 120.067 119.950 0.210 0.000 2.126 341 F HA -0.224 4.297 4.527 -0.009 0.000 0.299 341 F C 2.493 178.225 175.800 -0.114 0.000 1.096 341 F CA 1.482 59.345 58.000 -0.229 0.000 1.255 341 F CB -0.245 38.515 39.000 -0.401 0.000 0.997 341 F HN 0.008 nan 8.300 nan 0.000 0.479 342 R N 0.484 121.048 120.500 0.106 0.000 2.083 342 R HA -0.146 4.189 4.340 -0.009 0.000 0.237 342 R C 2.352 178.612 176.300 -0.067 0.000 1.137 342 R CA 1.790 57.901 56.100 0.018 0.000 0.951 342 R CB -0.803 29.551 30.300 0.090 0.000 0.851 342 R HN 0.362 nan 8.270 nan 0.000 0.434 343 R N 0.124 120.620 120.500 -0.007 0.000 2.073 343 R HA -0.056 4.279 4.340 -0.009 0.000 0.234 343 R C 2.330 178.612 176.300 -0.031 0.000 1.134 343 R CA 1.443 57.543 56.100 -0.001 0.000 0.952 343 R CB -0.378 29.947 30.300 0.041 0.000 0.850 343 R HN 0.208 nan 8.270 nan 0.000 0.433 344 A N 1.124 123.923 122.820 -0.035 0.000 1.930 344 A HA -0.108 4.207 4.320 -0.009 0.000 0.217 344 A C 2.121 179.613 177.584 -0.152 0.000 1.175 344 A CA 0.875 52.897 52.037 -0.025 0.000 0.627 344 A CB -0.472 18.608 19.000 0.134 0.000 0.815 344 A HN 0.254 nan 8.150 nan 0.000 0.443 345 L N -0.426 120.586 121.223 -0.352 0.000 2.141 345 L HA -0.178 4.157 4.340 -0.009 0.000 0.209 345 L C 2.376 179.145 176.870 -0.168 0.000 1.094 345 L CA 1.673 56.295 54.840 -0.363 0.000 0.763 345 L CB -0.425 41.297 42.059 -0.562 0.000 0.908 345 L HN 0.531 nan 8.230 nan 0.000 0.437 346 E N -0.324 119.804 120.200 -0.119 0.000 2.204 346 E HA -0.204 4.140 4.350 -0.009 0.000 0.195 346 E C 1.105 177.682 176.600 -0.040 0.000 0.990 346 E CA 0.822 57.186 56.400 -0.060 0.000 0.821 346 E CB 0.124 29.802 29.700 -0.037 0.000 0.750 346 E HN 0.437 nan 8.360 nan 0.000 0.477 347 E N 0.415 120.593 120.200 -0.037 0.000 2.444 347 E HA 0.044 4.388 4.350 -0.009 0.000 0.191 347 E C -0.204 176.389 176.600 -0.011 0.000 1.041 347 E CA -0.132 56.261 56.400 -0.012 0.000 0.883 347 E CB 0.235 29.940 29.700 0.009 0.000 1.024 347 E HN 0.150 nan 8.360 nan 0.000 0.470 348 N N -0.212 118.466 118.700 -0.037 0.000 2.776 348 N HA -0.137 4.598 4.740 -0.009 0.000 0.250 348 N C -0.829 174.668 175.510 -0.023 0.000 1.112 348 N CA 0.531 53.560 53.050 -0.036 0.000 0.733 348 N CB -1.542 36.933 38.487 -0.020 0.000 1.097 348 N HN 0.007 nan 8.380 nan 0.000 0.558 349 V N 0.185 120.090 119.914 -0.014 0.000 2.417 349 V HA 0.802 4.917 4.120 -0.009 0.000 0.291 349 V C 0.382 176.481 176.094 0.008 0.000 1.024 349 V CA -0.670 61.675 62.300 0.074 0.000 0.861 349 V CB 1.798 33.747 31.823 0.209 0.000 0.985 349 V HN 0.313 nan 8.190 nan 0.000 0.436 350 A N 5.742 128.610 122.820 0.081 0.000 2.330 350 A HA 0.992 5.307 4.320 -0.009 0.000 0.327 350 A C -0.822 176.969 177.584 0.344 0.000 1.155 350 A CA -0.433 51.634 52.037 0.051 0.000 0.803 350 A CB 0.892 19.942 19.000 0.083 0.000 1.208 350 A HN 0.920 nan 8.150 nan 0.000 0.477 351 F N 0.246 120.433 119.950 0.394 0.000 2.706 351 F HA 0.784 5.306 4.527 -0.009 0.000 0.328 351 F C -0.853 175.198 175.800 0.419 0.000 1.123 351 F CA -1.445 56.791 58.000 0.393 0.000 0.978 351 F CB 1.212 40.388 39.000 0.292 0.000 1.404 351 F HN 0.224 nan 8.300 nan 0.000 0.497 352 V N 1.861 122.154 119.914 0.632 0.000 2.333 352 V HA 0.376 4.491 4.120 -0.009 0.000 0.274 352 V C -2.362 174.081 176.094 0.582 0.000 1.028 352 V CA -1.953 60.621 62.300 0.457 0.000 0.851 352 V CB 0.608 32.724 31.823 0.488 0.000 1.000 352 V HN 0.522 nan 8.190 nan 0.000 0.456 353 P HA 0.077 nan 4.420 nan 0.000 0.267 353 P C 1.079 178.631 177.300 0.420 0.000 1.200 353 P CA 0.362 63.683 63.100 0.369 0.000 0.772 353 P CB 0.779 32.536 31.700 0.096 0.000 0.855 354 G N 2.336 111.377 108.800 0.402 0.000 2.551 354 G HA2 -0.097 3.858 3.960 -0.009 0.000 0.216 354 G HA3 -0.097 3.858 3.960 -0.009 0.000 0.216 354 G C 1.692 177.059 174.900 0.779 0.000 1.137 354 G CA 0.659 46.172 45.100 0.688 0.000 0.798 354 G HN 0.613 nan 8.290 nan 0.000 0.536 355 G N 1.940 110.986 108.800 0.409 0.000 2.574 355 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.220 355 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.220 355 G C -0.035 175.052 174.900 0.311 0.000 1.173 355 G CA 1.251 46.529 45.100 0.296 0.000 0.772 355 G HN 0.431 nan 8.290 nan 0.000 0.585 356 P HA 0.052 nan 4.420 nan 0.000 0.234 356 P C 0.820 178.006 177.300 -0.190 0.000 1.167 356 P CA 0.437 63.480 63.100 -0.095 0.000 0.763 356 P CB -0.128 31.419 31.700 -0.255 0.000 0.835 357 F N -2.395 117.601 119.950 0.078 0.000 2.811 357 F HA 0.160 4.682 4.527 -0.009 0.000 0.301 357 F C 0.721 176.350 175.800 -0.285 0.000 1.151 357 F CA 0.204 58.129 58.000 -0.125 0.000 1.412 357 F CB -0.499 38.383 39.000 -0.196 0.000 1.113 357 F HN -0.196 nan 8.300 nan 0.000 0.579 358 F N -0.457 119.548 119.950 0.093 0.000 2.361 358 F HA 0.463 4.984 4.527 -0.009 0.000 0.364 358 F C 1.103 176.847 175.800 -0.094 0.000 1.117 358 F CA -0.856 57.159 58.000 0.026 0.000 1.071 358 F CB 1.131 40.179 39.000 0.079 0.000 1.188 358 F HN -0.106 nan 8.300 nan 0.000 0.464 359 A N 2.930 125.698 122.820 -0.086 0.000 1.972 359 A HA -0.183 4.131 4.320 -0.009 0.000 0.219 359 A C 1.382 178.852 177.584 -0.190 0.000 1.169 359 A CA 1.589 53.397 52.037 -0.381 0.000 0.635 359 A CB -0.504 18.025 19.000 -0.785 0.000 0.810 359 A HN 0.860 nan 8.150 nan 0.000 0.446 360 N N -1.211 117.493 118.700 0.008 0.000 2.214 360 N HA 0.418 5.153 4.740 -0.009 0.000 0.214 360 N C 0.471 176.022 175.510 0.069 0.000 1.132 360 N CA 0.305 53.394 53.050 0.064 0.000 0.856 360 N CB 0.770 39.318 38.487 0.102 0.000 1.020 360 N HN 0.635 nan 8.380 nan 0.000 0.509 361 G N -0.196 108.657 108.800 0.089 0.000 2.660 361 G HA2 0.261 4.215 3.960 -0.009 0.000 0.247 361 G HA3 0.261 4.215 3.960 -0.009 0.000 0.247 361 G C 0.106 174.997 174.900 -0.015 0.000 1.328 361 G CA -0.678 44.453 45.100 0.052 0.000 0.884 361 G HN 0.681 nan 8.290 nan 0.000 0.531 362 G N -1.742 106.989 108.800 -0.116 0.000 2.660 362 G HA2 0.489 4.444 3.960 -0.009 0.000 0.215 362 G HA3 0.489 4.444 3.960 -0.009 0.000 0.215 362 G C 1.719 176.284 174.900 -0.558 0.000 1.345 362 G CA 1.474 46.404 45.100 -0.282 0.000 0.877 362 G HN 3.163 nan 8.290 nan 0.000 0.549 363 G N -0.600 107.706 108.800 -0.823 0.000 2.203 363 G HA2 -0.103 3.852 3.960 -0.009 0.000 0.263 363 G HA3 -0.103 3.852 3.960 -0.009 0.000 0.263 363 G C 1.095 175.852 174.900 -0.239 0.000 1.012 363 G CA 1.553 46.140 45.100 -0.856 0.000 0.749 363 G HN 2.033 nan 8.290 nan 0.000 0.512 364 E N 0.865 120.967 120.200 -0.164 0.000 2.409 364 E HA -0.132 4.212 4.350 -0.009 0.000 0.198 364 E C 1.431 178.012 176.600 -0.032 0.000 1.024 364 E CA 1.163 57.532 56.400 -0.052 0.000 0.861 364 E CB -0.376 29.298 29.700 -0.043 0.000 0.788 364 E HN 0.768 nan 8.360 nan 0.000 0.521 365 N N 1.294 119.953 118.700 -0.068 0.000 2.238 365 N HA -0.016 4.719 4.740 -0.009 0.000 0.222 365 N C -0.234 175.203 175.510 -0.121 0.000 1.133 365 N CA 0.075 53.084 53.050 -0.068 0.000 0.854 365 N CB 0.290 38.738 38.487 -0.065 0.000 1.041 365 N HN 0.112 nan 8.380 nan 0.000 0.510 366 T N -1.053 113.417 114.554 -0.140 0.000 2.930 366 T HA 0.765 5.110 4.350 -0.009 0.000 0.290 366 T C -0.245 174.236 174.700 -0.366 0.000 1.052 366 T CA -0.849 61.025 62.100 -0.377 0.000 1.017 366 T CB 2.063 70.692 68.868 -0.397 0.000 1.137 366 T HN 0.240 nan 8.240 nan 0.000 0.511 367 L N -1.744 119.065 121.223 -0.690 0.000 2.582 367 L HA 0.757 5.092 4.340 -0.009 0.000 0.257 367 L C -0.868 175.768 176.870 -0.389 0.000 0.974 367 L CA -1.395 53.250 54.840 -0.325 0.000 0.851 367 L CB 2.257 44.145 42.059 -0.285 0.000 1.424 367 L HN 0.833 nan 8.230 nan 0.000 0.412 368 R N 1.750 122.295 120.500 0.076 0.000 2.460 368 R HA 0.812 5.147 4.340 -0.009 0.000 0.303 368 R C -1.683 174.745 176.300 0.215 0.000 0.968 368 R CA -0.667 55.538 56.100 0.175 0.000 0.889 368 R CB 1.382 31.719 30.300 0.062 0.000 1.123 368 R HN 0.821 nan 8.270 nan 0.000 0.455 369 L N 2.501 123.841 121.223 0.196 0.000 2.333 369 L HA 0.354 4.689 4.340 -0.009 0.000 0.280 369 L C -0.189 176.904 176.870 0.371 0.000 1.004 369 L CA -0.608 54.377 54.840 0.241 0.000 0.820 369 L CB 2.002 44.064 42.059 0.004 0.000 1.247 369 L HN 0.547 nan 8.230 nan 0.000 0.416 370 S N 1.703 117.671 115.700 0.446 0.000 2.442 370 S HA 0.353 4.818 4.470 -0.009 0.000 0.297 370 S C 0.151 174.919 174.600 0.279 0.000 1.131 370 S CA -0.580 57.779 58.200 0.267 0.000 1.092 370 S CB 0.556 63.943 63.200 0.311 0.000 0.998 370 S HN 0.498 nan 8.310 nan 0.000 0.478 371 Y N 3.195 123.641 120.300 0.243 0.000 2.493 371 Y HA 0.582 5.127 4.550 -0.008 0.000 0.275 371 Y C 1.465 177.473 175.900 0.180 0.000 1.183 371 Y CA -0.160 58.084 58.100 0.241 0.000 1.258 371 Y CB -0.820 37.747 38.460 0.179 0.000 1.108 371 Y HN 0.635 nan 8.280 nan 0.000 0.521 372 A N 0.410 123.283 122.820 0.088 0.000 1.968 372 A HA -0.059 4.256 4.320 -0.009 0.000 0.217 372 A C 2.035 179.734 177.584 0.191 0.000 1.169 372 A CA 1.941 54.117 52.037 0.232 0.000 0.638 372 A CB -0.820 18.220 19.000 0.066 0.000 0.812 372 A HN 0.456 nan 8.150 nan 0.000 0.446 373 T N -0.358 114.259 114.554 0.104 0.000 2.983 373 T HA 0.283 4.628 4.350 -0.009 0.000 0.250 373 T C 0.737 175.432 174.700 -0.008 0.000 1.037 373 T CA 0.110 62.232 62.100 0.037 0.000 1.142 373 T CB -0.189 68.695 68.868 0.026 0.000 0.876 373 T HN 0.221 nan 8.240 nan 0.000 0.455 374 L N 2.760 123.970 121.223 -0.022 0.000 2.439 374 L HA 0.317 4.652 4.340 -0.009 0.000 0.261 374 L C 0.440 177.301 176.870 -0.015 0.000 1.153 374 L CA -0.986 53.820 54.840 -0.057 0.000 0.808 374 L CB 0.434 42.406 42.059 -0.144 0.000 1.126 374 L HN 0.333 nan 8.230 nan 0.000 0.460 375 D N 0.279 120.662 120.400 -0.028 0.000 2.411 375 D HA 0.112 4.747 4.640 -0.009 0.000 0.251 375 D C 0.901 177.201 176.300 0.000 0.000 1.201 375 D CA -0.437 53.550 54.000 -0.022 0.000 0.996 375 D CB 0.550 41.331 40.800 -0.031 0.000 1.101 375 D HN 0.298 nan 8.370 nan 0.000 0.504 376 R N -0.648 119.848 120.500 -0.006 0.000 2.103 376 R HA -0.178 4.156 4.340 -0.009 0.000 0.242 376 R C 1.885 178.198 176.300 0.022 0.000 1.142 376 R CA 1.503 57.607 56.100 0.006 0.000 0.960 376 R CB -0.235 30.059 30.300 -0.010 0.000 0.858 376 R HN 0.592 nan 8.270 nan 0.000 0.439 377 E N -0.025 120.181 120.200 0.011 0.000 2.051 377 E HA -0.134 4.211 4.350 -0.009 0.000 0.192 377 E C 2.028 178.644 176.600 0.028 0.000 0.991 377 E CA 1.608 58.017 56.400 0.016 0.000 0.799 377 E CB -0.251 29.451 29.700 0.004 0.000 0.748 377 E HN 0.438 nan 8.360 nan 0.000 0.449 378 G N 1.155 109.962 108.800 0.012 0.000 2.422 378 G HA2 -0.208 3.747 3.960 -0.009 0.000 0.218 378 G HA3 -0.208 3.747 3.960 -0.009 0.000 0.218 378 G C 1.804 176.738 174.900 0.056 0.000 1.146 378 G CA 0.714 45.813 45.100 -0.002 0.000 0.769 378 G HN 0.241 nan 8.290 nan 0.000 0.547 379 I N 1.297 121.932 120.570 0.108 0.000 2.142 379 I HA -0.182 3.982 4.170 -0.009 0.000 0.240 379 I C 3.301 179.578 176.117 0.267 0.000 1.078 379 I CA 1.087 62.562 61.300 0.292 0.000 1.343 379 I CB -0.214 37.927 38.000 0.236 0.000 1.046 379 I HN 0.243 nan 8.210 nan 0.000 0.405 380 A N 0.264 123.166 122.820 0.137 0.000 1.902 380 A HA -0.267 4.048 4.320 -0.009 0.000 0.217 380 A C 2.214 179.856 177.584 0.097 0.000 1.181 380 A CA 2.133 54.226 52.037 0.093 0.000 0.623 380 A CB -0.556 18.478 19.000 0.057 0.000 0.818 380 A HN 0.426 nan 8.150 nan 0.000 0.443 381 E N 0.025 120.284 120.200 0.097 0.000 2.072 381 E HA -0.010 4.334 4.350 -0.009 0.000 0.191 381 E C 1.998 178.679 176.600 0.136 0.000 0.985 381 E CA 1.519 57.971 56.400 0.086 0.000 0.801 381 E CB -0.866 28.868 29.700 0.056 0.000 0.750 381 E HN 0.373 nan 8.360 nan 0.000 0.452 382 G N 0.088 109.029 108.800 0.235 0.000 2.440 382 G HA2 -0.225 3.729 3.960 -0.009 0.000 0.218 382 G HA3 -0.225 3.729 3.960 -0.009 0.000 0.218 382 G C 1.700 176.809 174.900 0.349 0.000 1.154 382 G CA 1.129 46.485 45.100 0.426 0.000 0.767 382 G HN 0.266 nan 8.290 nan 0.000 0.552 383 V N 0.350 120.387 119.914 0.204 0.000 2.453 383 V HA -0.065 4.050 4.120 -0.009 0.000 0.247 383 V C 2.740 178.822 176.094 -0.020 0.000 1.048 383 V CA 1.714 63.982 62.300 -0.054 0.000 1.049 383 V CB -0.410 31.340 31.823 -0.121 0.000 0.672 383 V HN 0.349 nan 8.190 nan 0.000 0.457 384 R N 0.290 120.808 120.500 0.029 0.000 2.096 384 R HA -0.201 4.134 4.340 -0.009 0.000 0.240 384 R C 2.579 178.893 176.300 0.023 0.000 1.139 384 R CA 1.946 58.058 56.100 0.020 0.000 0.952 384 R CB -0.187 30.130 30.300 0.030 0.000 0.854 384 R HN 0.448 nan 8.270 nan 0.000 0.436 385 R N 0.092 120.622 120.500 0.050 0.000 2.081 385 R HA -0.154 4.181 4.340 -0.009 0.000 0.235 385 R C 2.392 178.718 176.300 0.042 0.000 1.131 385 R CA 1.303 57.434 56.100 0.051 0.000 0.960 385 R CB -0.500 29.845 30.300 0.075 0.000 0.856 385 R HN 0.191 nan 8.270 nan 0.000 0.436 386 L N 0.598 121.845 121.223 0.039 0.000 2.046 386 L HA -0.065 4.269 4.340 -0.009 0.000 0.208 386 L C 2.213 179.062 176.870 -0.036 0.000 1.077 386 L CA 2.123 56.963 54.840 -0.001 0.000 0.747 386 L CB -0.933 41.073 42.059 -0.088 0.000 0.896 386 L HN 0.206 nan 8.230 nan 0.000 0.432 387 G N -0.931 107.840 108.800 -0.048 0.000 2.440 387 G HA2 -0.251 3.703 3.960 -0.009 0.000 0.218 387 G HA3 -0.251 3.703 3.960 -0.009 0.000 0.218 387 G C 1.629 176.517 174.900 -0.019 0.000 1.154 387 G CA 0.551 45.624 45.100 -0.045 0.000 0.767 387 G HN 0.259 nan 8.290 nan 0.000 0.552 388 R N 0.909 121.406 120.500 -0.005 0.000 2.081 388 R HA 0.017 4.352 4.340 -0.009 0.000 0.235 388 R C 2.924 179.228 176.300 0.007 0.000 1.131 388 R CA 1.356 57.458 56.100 0.003 0.000 0.960 388 R CB -1.309 28.996 30.300 0.009 0.000 0.856 388 R HN 0.357 nan 8.270 nan 0.000 0.436 389 A N 1.193 124.021 122.820 0.014 0.000 1.902 389 A HA -0.125 4.190 4.320 -0.009 0.000 0.217 389 A C 2.202 179.798 177.584 0.019 0.000 1.181 389 A CA 0.964 53.016 52.037 0.025 0.000 0.623 389 A CB -0.477 18.552 19.000 0.049 0.000 0.818 389 A HN 0.127 nan 8.150 nan 0.000 0.443 390 L N -0.096 121.127 121.223 0.001 0.000 1.989 390 L HA -0.154 4.180 4.340 -0.009 0.000 0.211 390 L C 2.304 179.170 176.870 -0.006 0.000 1.071 390 L CA 1.924 56.756 54.840 -0.014 0.000 0.749 390 L CB -0.695 41.337 42.059 -0.045 0.000 0.890 390 L HN 0.230 nan 8.230 nan 0.000 0.431 391 K N -0.533 119.864 120.400 -0.005 0.000 2.103 391 K HA -0.099 4.216 4.320 -0.009 0.000 0.207 391 K C 2.006 178.608 176.600 0.004 0.000 1.048 391 K CA 1.310 57.597 56.287 -0.001 0.000 0.930 391 K CB -1.006 31.494 32.500 -0.001 0.000 0.716 391 K HN 0.493 nan 8.250 nan 0.000 0.444 392 G N 1.012 109.816 108.800 0.007 0.000 2.418 392 G HA2 -0.215 3.739 3.960 -0.009 0.000 0.217 392 G HA3 -0.215 3.739 3.960 -0.009 0.000 0.217 392 G C 1.511 176.419 174.900 0.012 0.000 1.158 392 G CA 0.359 45.465 45.100 0.010 0.000 0.771 392 G HN 0.174 nan 8.290 nan 0.000 0.545 393 L N -0.161 121.071 121.223 0.015 0.000 2.179 393 L HA 0.269 4.604 4.340 -0.009 0.000 0.208 393 L C 2.447 179.324 176.870 0.011 0.000 1.096 393 L CA 0.630 55.481 54.840 0.018 0.000 0.779 393 L CB -0.339 41.737 42.059 0.029 0.000 0.922 393 L HN 0.035 nan 8.230 nan 0.000 0.443 394 L N -0.450 120.777 121.223 0.006 0.000 2.131 394 L HA -0.108 4.227 4.340 -0.009 0.000 0.210 394 L C 2.571 179.443 176.870 0.003 0.000 1.092 394 L CA 1.808 56.650 54.840 0.002 0.000 0.759 394 L CB -1.601 40.457 42.059 -0.001 0.000 0.903 394 L HN 0.303 nan 8.230 nan 0.000 0.435 395 A N -1.496 121.327 122.820 0.005 0.000 1.968 395 A HA 0.042 4.357 4.320 -0.009 0.000 0.217 395 A C 1.350 178.938 177.584 0.006 0.000 1.169 395 A CA 0.662 52.702 52.037 0.005 0.000 0.638 395 A CB -0.233 18.770 19.000 0.005 0.000 0.812 395 A HN 0.291 nan 8.150 nan 0.000 0.446 396 L N 0.000 121.228 121.223 0.008 0.000 2.949 396 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 396 L CA 0.000 54.845 54.840 0.009 0.000 0.813 396 L CB 0.000 42.066 42.059 0.011 0.000 0.961 396 L HN 0.000 nan 8.230 nan 0.000 0.502