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 1plg_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLQQSGPE LVRPGASVKI ScKASGYTFT DYYIHWVKQR PGEGLEWIGW DATA SEQUENCE IYPGSGNTKY NEKFKGKATL TVDTSSSTAY MQLSSLTSED SAVYFcARGG DATA SEQUENCE KFAMDYWGQG TSVTVSSAKT TAPSVYPLAP VCGDTTGSSV TLGcLVKGYF DATA SEQUENCE PEPVTLTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVTSS TWPSQSITcN DATA SEQUENCE VAHPASSTKV DKKIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.987 176.000 -0.022 0.000 1.003 1 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 1 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 2 I N 2.214 122.739 120.570 -0.075 0.000 2.371 2 I HA 0.438 4.607 4.170 -0.001 0.000 0.290 2 I C -1.185 174.931 176.117 -0.002 0.000 1.028 2 I CA -0.004 61.278 61.300 -0.032 0.000 1.345 2 I CB 0.546 38.405 38.000 -0.235 0.000 1.407 2 I HN 0.323 nan 8.210 nan 0.000 0.501 3 Q N 7.409 127.258 119.800 0.083 0.000 2.285 3 Q HA 0.440 4.779 4.340 -0.001 0.000 0.269 3 Q C -1.613 174.455 176.000 0.114 0.000 1.030 3 Q CA -0.839 55.011 55.803 0.079 0.000 0.788 3 Q CB 2.630 31.399 28.738 0.052 0.000 1.266 3 Q HN 0.598 nan 8.270 nan 0.000 0.438 4 L N 2.704 123.991 121.223 0.108 0.000 2.255 4 L HA 0.336 4.675 4.340 -0.001 0.000 0.289 4 L C -0.128 176.782 176.870 0.067 0.000 1.046 4 L CA -0.021 54.873 54.840 0.090 0.000 0.816 4 L CB 0.988 43.089 42.059 0.069 0.000 1.197 4 L HN 0.621 nan 8.230 nan 0.000 0.427 5 Q N 4.051 123.877 119.800 0.042 0.000 2.431 5 Q HA 0.276 4.616 4.340 -0.001 0.000 0.249 5 Q C -0.413 175.611 176.000 0.039 0.000 1.025 5 Q CA -0.321 55.507 55.803 0.042 0.000 0.835 5 Q CB 1.399 30.152 28.738 0.026 0.000 1.207 5 Q HN 0.619 nan 8.270 nan 0.000 0.490 6 Q N 0.804 120.643 119.800 0.065 0.000 2.500 6 Q HA 0.437 4.777 4.340 -0.001 0.000 0.215 6 Q C -0.619 175.429 176.000 0.080 0.000 1.062 6 Q CA -0.106 55.747 55.803 0.084 0.000 0.996 6 Q CB 1.067 29.877 28.738 0.121 0.000 1.239 6 Q HN 0.560 nan 8.270 nan 0.000 0.578 7 S N -1.381 114.378 115.700 0.097 0.000 2.674 7 S HA 0.539 5.008 4.470 -0.001 0.000 0.321 7 S C -1.576 173.086 174.600 0.103 0.000 0.934 7 S CA -0.100 58.150 58.200 0.083 0.000 0.827 7 S CB 0.803 64.040 63.200 0.061 0.000 1.041 7 S HN 0.949 nan 8.310 nan 0.000 0.470 8 G N 3.892 112.750 108.800 0.096 0.000 2.443 8 G HA2 0.491 4.451 3.960 -0.001 0.000 0.303 8 G HA3 0.491 4.451 3.960 -0.001 0.000 0.303 8 G C -3.704 171.242 174.900 0.077 0.000 1.613 8 G CA -0.610 44.547 45.100 0.095 0.000 0.879 8 G HN 0.543 nan 8.290 nan 0.000 0.632 9 P HA 0.188 nan 4.420 nan 0.000 0.268 9 P C 0.550 177.893 177.300 0.070 0.000 1.205 9 P CA -0.079 63.057 63.100 0.059 0.000 0.771 9 P CB 0.936 32.665 31.700 0.048 0.000 0.858 10 E N 2.349 122.596 120.200 0.078 0.000 2.364 10 E HA 0.110 4.459 4.350 -0.001 0.000 0.203 10 E C -0.006 176.662 176.600 0.115 0.000 0.888 10 E CA 0.126 56.583 56.400 0.096 0.000 0.989 10 E CB 0.056 29.806 29.700 0.084 0.000 0.985 10 E HN 0.301 nan 8.360 nan 0.000 0.499 11 L N 3.170 124.468 121.223 0.126 0.000 2.257 11 L HA 0.430 4.770 4.340 -0.001 0.000 0.290 11 L C -0.362 176.591 176.870 0.140 0.000 1.044 11 L CA -1.077 53.874 54.840 0.184 0.000 0.810 11 L CB 1.470 43.689 42.059 0.266 0.000 1.193 11 L HN -0.035 nan 8.230 nan 0.000 0.425 12 V N 0.534 120.517 119.914 0.116 0.000 2.962 12 V HA 0.651 4.771 4.120 -0.001 0.000 0.313 12 V C -0.331 175.784 176.094 0.034 0.000 1.099 12 V CA -1.185 61.155 62.300 0.066 0.000 0.971 12 V CB 2.005 33.859 31.823 0.052 0.000 1.028 12 V HN 0.589 nan 8.190 nan 0.000 0.430 13 R N 2.549 123.055 120.500 0.009 0.000 2.531 13 R HA 0.619 4.959 4.340 -0.001 0.000 0.273 13 R C -2.602 173.691 176.300 -0.013 0.000 1.070 13 R CA -1.971 54.118 56.100 -0.018 0.000 1.112 13 R CB 0.291 30.577 30.300 -0.023 0.000 1.049 13 R HN 0.591 nan 8.270 nan 0.000 0.508 14 P HA 0.133 nan 4.420 nan 0.000 0.272 14 P C 0.274 177.565 177.300 -0.016 0.000 1.223 14 P CA 0.324 63.414 63.100 -0.016 0.000 0.784 14 P CB 0.774 32.460 31.700 -0.024 0.000 0.923 15 G N 0.043 108.834 108.800 -0.014 0.000 2.212 15 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.266 15 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.266 15 G C 0.540 175.430 174.900 -0.017 0.000 0.978 15 G CA 0.328 45.418 45.100 -0.017 0.000 0.632 15 G HN 0.859 nan 8.290 nan 0.000 0.537 16 A N -0.708 122.104 122.820 -0.013 0.000 2.450 16 A HA 0.901 5.220 4.320 -0.001 0.000 0.281 16 A C 0.585 178.159 177.584 -0.018 0.000 1.372 16 A CA 0.762 52.790 52.037 -0.014 0.000 0.886 16 A CB 0.936 19.932 19.000 -0.008 0.000 1.462 16 A HN 1.087 nan 8.150 nan 0.000 0.514 17 S N -2.243 113.444 115.700 -0.022 0.000 2.548 17 S HA 0.605 5.075 4.470 -0.001 0.000 0.286 17 S C -1.525 173.056 174.600 -0.031 0.000 1.098 17 S CA -0.378 57.802 58.200 -0.034 0.000 0.930 17 S CB 1.682 64.856 63.200 -0.043 0.000 1.070 17 S HN 1.228 nan 8.310 nan 0.000 0.480 18 V N 3.292 123.178 119.914 -0.048 0.000 2.760 18 V HA 0.620 4.740 4.120 -0.001 0.000 0.309 18 V C -1.213 174.840 176.094 -0.068 0.000 1.077 18 V CA -0.651 61.626 62.300 -0.040 0.000 0.910 18 V CB 1.869 33.679 31.823 -0.021 0.000 1.008 18 V HN 0.826 nan 8.190 nan 0.000 0.424 19 K N 7.184 127.563 120.400 -0.035 0.000 2.339 19 K HA 0.616 4.935 4.320 -0.001 0.000 0.264 19 K C -0.657 175.971 176.600 0.046 0.000 0.986 19 K CA -0.637 55.639 56.287 -0.020 0.000 0.866 19 K CB 1.066 33.563 32.500 -0.006 0.000 1.103 19 K HN 0.768 nan 8.250 nan 0.000 0.441 20 I N 1.319 121.896 120.570 0.012 0.000 2.377 20 I HA 0.419 4.588 4.170 -0.001 0.000 0.293 20 I C -0.024 176.205 176.117 0.187 0.000 0.987 20 I CA -0.725 60.626 61.300 0.086 0.000 1.185 20 I CB 1.799 39.823 38.000 0.040 0.000 1.341 20 I HN 0.456 nan 8.210 nan 0.000 0.455 21 S N 4.768 120.585 115.700 0.195 0.000 2.690 21 S HA 0.651 5.120 4.470 -0.001 0.000 0.291 21 S C -0.444 174.225 174.600 0.116 0.000 1.138 21 S CA -0.693 57.528 58.200 0.034 0.000 1.013 21 S CB 1.831 64.976 63.200 -0.092 0.000 1.053 21 S HN 0.930 nan 8.310 nan 0.000 0.539 22 c N 2.450 121.044 118.600 -0.011 0.000 3.296 22 c HA 0.585 5.154 4.570 -0.001 0.000 0.317 22 c C -0.651 173.389 174.090 -0.083 0.000 1.040 22 c CA -0.639 55.677 56.329 -0.022 0.000 1.352 22 c CB -0.722 41.721 42.510 -0.111 0.000 1.797 22 c HN 1.063 nan 8.230 nan 0.000 0.552 23 K N 3.623 123.967 120.400 -0.094 0.000 2.339 23 K HA 0.679 4.999 4.320 -0.001 0.000 0.286 23 K C 0.084 176.633 176.600 -0.086 0.000 1.050 23 K CA 0.344 56.548 56.287 -0.138 0.000 0.956 23 K CB 0.930 33.363 32.500 -0.111 0.000 0.990 23 K HN 0.793 nan 8.250 nan 0.000 0.475 24 A N 3.460 126.197 122.820 -0.140 0.000 2.303 24 A HA 0.669 4.989 4.320 -0.001 0.000 0.317 24 A C -0.767 176.748 177.584 -0.116 0.000 1.149 24 A CA -0.215 51.810 52.037 -0.020 0.000 0.822 24 A CB 0.561 19.628 19.000 0.112 0.000 1.131 24 A HN 0.965 nan 8.150 nan 0.000 0.493 25 S N -0.226 115.462 115.700 -0.020 0.000 2.570 25 S HA 0.702 5.172 4.470 -0.001 0.000 0.270 25 S C 0.261 174.893 174.600 0.053 0.000 1.149 25 S CA 0.157 58.320 58.200 -0.061 0.000 0.837 25 S CB 1.121 64.299 63.200 -0.037 0.000 1.124 25 S HN 2.627 nan 8.310 nan 0.000 0.465 26 G N 0.196 109.001 108.800 0.008 0.000 2.141 26 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.231 26 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.231 26 G C -0.300 174.700 174.900 0.167 0.000 0.984 26 G CA 0.891 46.036 45.100 0.075 0.000 0.660 26 G HN 2.253 nan 8.290 nan 0.000 0.525 27 Y N -3.107 117.191 120.300 -0.002 0.000 2.774 27 Y HA 0.634 5.183 4.550 -0.001 0.000 0.346 27 Y C -0.266 175.692 175.900 0.096 0.000 1.222 27 Y CA -0.933 57.188 58.100 0.034 0.000 1.088 27 Y CB 0.168 38.616 38.460 -0.020 0.000 1.354 27 Y HN 0.215 nan 8.280 nan 0.000 0.455 28 T N 3.730 118.338 114.554 0.090 0.000 2.776 28 T HA 0.109 4.459 4.350 -0.001 0.000 0.292 28 T C 0.600 175.331 174.700 0.051 0.000 0.921 28 T CA -0.143 61.969 62.100 0.020 0.000 1.038 28 T CB -0.205 68.719 68.868 0.092 0.000 0.910 28 T HN 0.620 nan 8.240 nan 0.000 0.536 29 F N 3.893 123.646 119.950 -0.329 0.000 2.085 29 F HA -0.239 4.288 4.527 -0.001 0.000 0.299 29 F C 2.445 178.194 175.800 -0.085 0.000 1.096 29 F CA 1.848 59.705 58.000 -0.238 0.000 1.227 29 F CB -0.756 38.103 39.000 -0.237 0.000 0.983 29 F HN 0.479 nan 8.300 nan 0.000 0.482 30 T N -0.262 114.234 114.554 -0.098 0.000 2.897 30 T HA -0.167 4.183 4.350 -0.001 0.000 0.271 30 T C 1.278 175.741 174.700 -0.394 0.000 1.084 30 T CA 1.569 63.498 62.100 -0.285 0.000 1.123 30 T CB -0.340 68.471 68.868 -0.095 0.000 0.865 30 T HN 0.314 nan 8.240 nan 0.000 0.496 31 D N -0.750 119.512 120.400 -0.229 0.000 2.348 31 D HA 0.128 4.767 4.640 -0.001 0.000 0.211 31 D C -0.139 175.846 176.300 -0.524 0.000 0.998 31 D CA 0.513 54.320 54.000 -0.323 0.000 0.873 31 D CB 0.342 40.944 40.800 -0.330 0.000 0.925 31 D HN 0.419 nan 8.370 nan 0.000 0.524 32 Y N -1.289 118.896 120.300 -0.192 0.000 2.634 32 Y HA 0.358 4.907 4.550 -0.001 0.000 0.340 32 Y C -0.396 175.320 175.900 -0.307 0.000 1.058 32 Y CA -1.250 56.806 58.100 -0.072 0.000 1.081 32 Y CB 0.883 39.368 38.460 0.042 0.000 1.295 32 Y HN -0.277 nan 8.280 nan 0.000 0.487 33 Y N 1.295 121.593 120.300 -0.002 0.000 2.335 33 Y HA 0.405 4.955 4.550 -0.001 0.000 0.323 33 Y C -0.186 175.674 175.900 -0.066 0.000 1.224 33 Y CA -0.599 57.417 58.100 -0.139 0.000 1.241 33 Y CB 0.762 39.064 38.460 -0.264 0.000 1.235 33 Y HN 0.176 nan 8.280 nan 0.000 0.492 34 I N 3.018 123.619 120.570 0.052 0.000 2.354 34 I HA 0.214 4.384 4.170 -0.001 0.000 0.292 34 I C -0.611 175.549 176.117 0.072 0.000 0.989 34 I CA -0.779 60.535 61.300 0.022 0.000 1.188 34 I CB 0.885 38.885 38.000 0.000 0.000 1.342 34 I HN 0.641 nan 8.210 nan 0.000 0.457 35 H N 4.542 123.598 119.070 -0.023 0.000 2.492 35 H HA 0.437 4.993 4.556 -0.001 0.000 0.345 35 H C -1.211 174.060 175.328 -0.095 0.000 1.136 35 H CA -0.084 56.041 56.048 0.128 0.000 1.202 35 H CB 1.409 31.267 29.762 0.159 0.000 1.524 35 H HN 0.426 nan 8.280 nan 0.000 0.506 36 W N 2.274 123.609 121.300 0.059 0.000 2.606 36 W HA 0.618 5.277 4.660 -0.001 0.000 0.332 36 W C -0.993 175.510 176.519 -0.027 0.000 1.052 36 W CA -0.556 56.799 57.345 0.016 0.000 1.223 36 W CB 1.481 30.917 29.460 -0.040 0.000 1.383 36 W HN 0.233 nan 8.180 nan 0.000 0.524 37 V N 2.969 123.086 119.914 0.338 0.000 2.841 37 V HA 0.423 4.542 4.120 -0.001 0.000 0.310 37 V C -0.504 175.821 176.094 0.385 0.000 1.090 37 V CA -1.597 60.889 62.300 0.310 0.000 0.930 37 V CB 1.904 33.955 31.823 0.380 0.000 1.014 37 V HN 0.418 nan 8.190 nan 0.000 0.425 38 K N 3.203 123.742 120.400 0.231 0.000 2.182 38 K HA 0.619 4.938 4.320 -0.001 0.000 0.262 38 K C -0.983 175.683 176.600 0.110 0.000 0.957 38 K CA -0.557 55.780 56.287 0.084 0.000 0.842 38 K CB 1.820 34.352 32.500 0.054 0.000 1.099 38 K HN 0.792 nan 8.250 nan 0.000 0.438 39 Q N 4.255 124.055 119.800 -0.001 0.000 2.290 39 Q HA 0.252 4.592 4.340 -0.001 0.000 0.269 39 Q C -1.229 174.761 176.000 -0.017 0.000 1.016 39 Q CA -0.754 55.101 55.803 0.086 0.000 0.754 39 Q CB 1.316 30.200 28.738 0.243 0.000 1.247 39 Q HN 0.529 nan 8.270 nan 0.000 0.451 40 R N 4.588 125.099 120.500 0.019 0.000 2.216 40 R HA 0.335 4.674 4.340 -0.001 0.000 0.332 40 R C -2.416 173.902 176.300 0.029 0.000 1.056 40 R CA -1.721 54.383 56.100 0.006 0.000 0.901 40 R CB 0.677 30.996 30.300 0.032 0.000 1.039 40 R HN 0.419 nan 8.270 nan 0.000 0.456 41 P HA -0.100 nan 4.420 nan 0.000 0.267 41 P C 0.715 178.044 177.300 0.047 0.000 1.201 41 P CA 1.077 64.203 63.100 0.043 0.000 0.775 41 P CB 0.556 32.283 31.700 0.044 0.000 0.854 42 G N 0.386 109.216 108.800 0.050 0.000 2.184 42 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.264 42 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.264 42 G C 0.090 175.017 174.900 0.046 0.000 0.975 42 G CA 0.120 45.248 45.100 0.047 0.000 0.642 42 G HN 0.582 nan 8.290 nan 0.000 0.536 43 E N -0.945 119.287 120.200 0.053 0.000 2.446 43 E HA 0.595 4.944 4.350 -0.001 0.000 0.267 43 E C 0.842 177.484 176.600 0.071 0.000 0.955 43 E CA -0.667 55.768 56.400 0.058 0.000 0.842 43 E CB 0.781 30.517 29.700 0.060 0.000 1.504 43 E HN 0.339 nan 8.360 nan 0.000 0.438 44 G N 0.142 108.990 108.800 0.079 0.000 2.553 44 G HA2 0.470 4.430 3.960 -0.001 0.000 0.278 44 G HA3 0.470 4.430 3.960 -0.001 0.000 0.278 44 G C -0.580 174.400 174.900 0.133 0.000 1.349 44 G CA -0.511 44.645 45.100 0.095 0.000 1.037 44 G HN 0.186 nan 8.290 nan 0.000 0.508 45 L N -0.269 121.049 121.223 0.158 0.000 2.317 45 L HA 0.456 4.795 4.340 -0.001 0.000 0.281 45 L C 0.040 177.053 176.870 0.239 0.000 1.024 45 L CA -0.376 54.596 54.840 0.221 0.000 0.810 45 L CB 1.932 44.141 42.059 0.249 0.000 1.240 45 L HN 0.472 nan 8.230 nan 0.000 0.427 46 E N 1.405 121.762 120.200 0.262 0.000 2.199 46 E HA 0.187 4.536 4.350 -0.001 0.000 0.269 46 E C -1.645 175.121 176.600 0.275 0.000 0.899 46 E CA -0.738 55.842 56.400 0.300 0.000 0.772 46 E CB 2.223 32.148 29.700 0.374 0.000 1.155 46 E HN 0.442 nan 8.360 nan 0.000 0.408 47 W N 5.421 126.803 121.300 0.137 0.000 2.322 47 W HA 0.294 4.953 4.660 -0.001 0.000 0.307 47 W C -0.189 176.325 176.519 -0.008 0.000 1.220 47 W CA -0.243 57.157 57.345 0.091 0.000 1.210 47 W CB 0.400 29.936 29.460 0.127 0.000 1.223 47 W HN 0.624 nan 8.180 nan 0.000 0.511 48 I N 4.788 124.926 120.570 -0.719 0.000 2.429 48 I HA 0.297 4.467 4.170 -0.001 0.000 0.247 48 I C 1.436 176.892 176.117 -1.101 0.000 1.099 48 I CA 1.131 61.885 61.300 -0.910 0.000 1.422 48 I CB -0.449 37.150 38.000 -0.668 0.000 1.112 48 I HN 0.623 nan 8.210 nan 0.000 0.430 49 G N -0.381 107.434 108.800 -1.642 0.000 2.337 49 G HA2 0.172 4.131 3.960 -0.001 0.000 0.298 49 G HA3 0.172 4.131 3.960 -0.001 0.000 0.298 49 G C -2.138 172.433 174.900 -0.549 0.000 1.335 49 G CA -0.585 43.598 45.100 -1.529 0.000 0.875 49 G HN 0.265 nan 8.290 nan 0.000 0.579 50 W N -1.021 120.141 121.300 -0.228 0.000 3.040 50 W HA 0.856 5.516 4.660 -0.001 0.000 0.344 50 W C -1.617 174.856 176.519 -0.077 0.000 1.201 50 W CA -1.482 55.806 57.345 -0.095 0.000 1.119 50 W CB 1.587 30.904 29.460 -0.238 0.000 1.478 50 W HN 0.702 nan 8.180 nan 0.000 0.586 51 I N 1.215 122.108 120.570 0.537 0.000 2.769 51 I HA 0.407 4.577 4.170 -0.001 0.000 0.298 51 I C -1.830 174.397 176.117 0.184 0.000 1.128 51 I CA -1.169 60.364 61.300 0.389 0.000 1.031 51 I CB 2.887 41.010 38.000 0.205 0.000 1.235 51 I HN 0.504 nan 8.210 nan 0.000 0.423 52 Y N 8.524 128.755 120.300 -0.115 0.000 2.369 52 Y HA 0.495 5.045 4.550 -0.001 0.000 0.337 52 Y C -2.216 173.483 175.900 -0.336 0.000 0.961 52 Y CA -2.197 55.559 58.100 -0.574 0.000 1.186 52 Y CB 1.393 39.408 38.460 -0.741 0.000 1.139 52 Y HN 0.391 nan 8.280 nan 0.000 0.494 53 P HA -0.098 nan 4.420 nan 0.000 0.220 53 P C 1.466 178.531 177.300 -0.392 0.000 1.148 53 P CA 1.889 64.658 63.100 -0.552 0.000 0.803 53 P CB 0.333 31.395 31.700 -1.063 0.000 0.782 54 G N 0.112 108.553 108.800 -0.598 0.000 2.433 54 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.216 54 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.216 54 G C 1.614 176.542 174.900 0.047 0.000 1.186 54 G CA 1.439 46.438 45.100 -0.168 0.000 0.779 54 G HN 0.423 nan 8.290 nan 0.000 0.543 55 S N -1.210 114.599 115.700 0.182 0.000 2.492 55 S HA 0.380 4.849 4.470 -0.001 0.000 0.218 55 S C 1.900 176.558 174.600 0.096 0.000 1.016 55 S CA 1.047 59.324 58.200 0.128 0.000 0.916 55 S CB 0.272 63.550 63.200 0.129 0.000 0.791 55 S HN 1.610 nan 8.310 nan 0.000 0.513 56 G N 2.186 111.040 108.800 0.091 0.000 2.159 56 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.256 56 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.256 56 G C -0.058 174.919 174.900 0.129 0.000 0.977 56 G CA 0.169 45.325 45.100 0.093 0.000 0.652 56 G HN 0.710 nan 8.290 nan 0.000 0.531 57 N N 0.893 119.696 118.700 0.172 0.000 2.525 57 N HA 0.491 5.230 4.740 -0.001 0.000 0.271 57 N C 0.358 176.057 175.510 0.316 0.000 1.194 57 N CA 1.174 54.352 53.050 0.215 0.000 0.964 57 N CB 0.749 39.373 38.487 0.230 0.000 1.126 57 N HN 0.494 nan 8.380 nan 0.000 0.452 58 T N -0.559 114.106 114.554 0.185 0.000 2.865 58 T HA 0.527 4.877 4.350 -0.001 0.000 0.294 58 T C -0.875 173.555 174.700 -0.450 0.000 1.119 58 T CA -0.980 61.089 62.100 -0.051 0.000 1.007 58 T CB 2.326 71.062 68.868 -0.221 0.000 1.225 58 T HN 0.575 nan 8.240 nan 0.000 0.515 59 K N 0.378 120.206 120.400 -0.954 0.000 2.543 59 K HA 0.567 4.887 4.320 -0.001 0.000 0.255 59 K C -2.084 174.057 176.600 -0.765 0.000 0.934 59 K CA -0.757 55.031 56.287 -0.831 0.000 0.810 59 K CB 1.818 33.575 32.500 -1.238 0.000 1.315 59 K HN 0.723 nan 8.250 nan 0.000 0.433 60 Y N 0.672 120.799 120.300 -0.289 0.000 2.598 60 Y HA 0.316 4.866 4.550 -0.001 0.000 0.340 60 Y C 0.079 175.901 175.900 -0.131 0.000 1.038 60 Y CA -0.825 57.108 58.100 -0.278 0.000 1.100 60 Y CB 1.908 40.275 38.460 -0.154 0.000 1.281 60 Y HN 0.615 nan 8.280 nan 0.000 0.488 61 N N 1.046 119.793 118.700 0.078 0.000 2.472 61 N HA 0.023 4.763 4.740 -0.001 0.000 0.277 61 N C 0.868 176.518 175.510 0.232 0.000 1.081 61 N CA -0.096 53.108 53.050 0.256 0.000 0.973 61 N CB 0.796 39.511 38.487 0.380 0.000 1.105 61 N HN 0.823 nan 8.380 nan 0.000 0.470 62 E N 2.908 123.207 120.200 0.165 0.000 2.114 62 E HA -0.345 4.004 4.350 -0.001 0.000 0.199 62 E C 1.485 178.094 176.600 0.014 0.000 1.008 62 E CA 1.458 57.904 56.400 0.076 0.000 0.810 62 E CB 0.112 29.846 29.700 0.057 0.000 0.739 62 E HN 0.634 nan 8.360 nan 0.000 0.456 63 K N -0.496 119.896 120.400 -0.014 0.000 2.089 63 K HA -0.191 4.128 4.320 -0.001 0.000 0.210 63 K C 1.440 177.825 176.600 -0.358 0.000 1.048 63 K CA 1.841 57.988 56.287 -0.233 0.000 0.926 63 K CB -0.157 32.121 32.500 -0.370 0.000 0.714 63 K HN 0.113 nan 8.250 nan 0.000 0.448 64 F N 1.118 121.062 119.950 -0.010 0.000 2.695 64 F HA 0.141 4.668 4.527 -0.001 0.000 0.303 64 F C 0.125 175.841 175.800 -0.141 0.000 1.091 64 F CA -0.518 57.456 58.000 -0.044 0.000 1.300 64 F CB 0.325 39.318 39.000 -0.012 0.000 1.071 64 F HN -0.116 nan 8.300 nan 0.000 0.578 65 K N 0.300 120.675 120.400 -0.041 0.000 2.322 65 K HA 0.542 4.861 4.320 -0.001 0.000 0.283 65 K C 0.963 177.419 176.600 -0.240 0.000 1.042 65 K CA 0.583 56.688 56.287 -0.305 0.000 0.958 65 K CB 1.060 33.409 32.500 -0.252 0.000 0.984 65 K HN 0.253 nan 8.250 nan 0.000 0.473 66 G N 3.017 111.634 108.800 -0.305 0.000 2.475 66 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.209 66 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.209 66 G C 0.997 175.809 174.900 -0.147 0.000 1.127 66 G CA 0.359 45.346 45.100 -0.189 0.000 0.681 66 G HN 0.656 nan 8.290 nan 0.000 0.517 67 K N 1.899 122.237 120.400 -0.103 0.000 1.991 67 K HA 0.585 4.905 4.320 -0.001 0.000 0.207 67 K C 1.469 178.028 176.600 -0.068 0.000 1.045 67 K CA 1.940 58.200 56.287 -0.046 0.000 0.937 67 K CB -0.647 31.874 32.500 0.035 0.000 0.720 67 K HN 1.213 nan 8.250 nan 0.000 0.438 68 A N 0.260 123.043 122.820 -0.062 0.000 2.310 68 A HA 0.542 4.861 4.320 -0.001 0.000 0.299 68 A C -0.838 176.670 177.584 -0.126 0.000 1.147 68 A CA -0.348 51.636 52.037 -0.089 0.000 0.818 68 A CB 0.821 19.806 19.000 -0.025 0.000 1.096 68 A HN 0.332 nan 8.150 nan 0.000 0.495 69 T N 2.720 117.228 114.554 -0.075 0.000 2.881 69 T HA 0.537 4.886 4.350 -0.001 0.000 0.290 69 T C -0.626 174.098 174.700 0.040 0.000 1.000 69 T CA -0.221 61.894 62.100 0.024 0.000 0.978 69 T CB 0.772 69.612 68.868 -0.047 0.000 0.997 69 T HN 0.481 nan 8.240 nan 0.000 0.443 70 L N 2.431 123.752 121.223 0.164 0.000 2.334 70 L HA 0.805 5.144 4.340 -0.001 0.000 0.276 70 L C 0.111 177.047 176.870 0.110 0.000 1.014 70 L CA -0.660 54.201 54.840 0.036 0.000 0.815 70 L CB 2.023 44.055 42.059 -0.045 0.000 1.268 70 L HN 0.585 nan 8.230 nan 0.000 0.428 71 T N 1.512 116.167 114.554 0.167 0.000 2.932 71 T HA 0.554 4.903 4.350 -0.001 0.000 0.318 71 T C -1.009 173.891 174.700 0.334 0.000 1.265 71 T CA -0.463 61.761 62.100 0.207 0.000 1.036 71 T CB 2.389 71.345 68.868 0.147 0.000 1.209 71 T HN 0.402 nan 8.240 nan 0.000 0.484 72 V N 0.119 120.216 119.914 0.305 0.000 2.823 72 V HA 0.867 4.986 4.120 -0.001 0.000 0.312 72 V C -1.170 175.125 176.094 0.334 0.000 1.072 72 V CA -0.955 61.575 62.300 0.383 0.000 0.937 72 V CB 2.164 34.206 31.823 0.365 0.000 1.013 72 V HN 0.815 nan 8.190 nan 0.000 0.430 73 D N 2.427 123.016 120.400 0.315 0.000 2.462 73 D HA 0.312 4.952 4.640 -0.001 0.000 0.249 73 D C 1.317 177.679 176.300 0.102 0.000 1.117 73 D CA 0.321 54.441 54.000 0.200 0.000 0.900 73 D CB 1.599 42.532 40.800 0.221 0.000 1.039 73 D HN 0.857 nan 8.370 nan 0.000 0.516 74 T N -0.106 114.542 114.554 0.158 0.000 2.849 74 T HA -0.159 4.191 4.350 -0.001 0.000 0.270 74 T C 1.705 176.412 174.700 0.010 0.000 1.066 74 T CA 1.126 63.310 62.100 0.140 0.000 1.130 74 T CB -0.167 68.800 68.868 0.165 0.000 0.864 74 T HN 0.191 nan 8.240 nan 0.000 0.481 75 S N 2.087 117.790 115.700 0.005 0.000 2.419 75 S HA -0.052 4.417 4.470 -0.001 0.000 0.233 75 S C 2.156 176.718 174.600 -0.062 0.000 1.016 75 S CA 1.180 59.368 58.200 -0.020 0.000 0.974 75 S CB -0.328 62.870 63.200 -0.002 0.000 0.786 75 S HN 0.854 nan 8.310 nan 0.000 0.492 76 S N -0.162 115.482 115.700 -0.092 0.000 2.559 76 S HA 0.318 4.787 4.470 -0.001 0.000 0.226 76 S C 0.506 174.925 174.600 -0.300 0.000 1.000 76 S CA -0.039 58.078 58.200 -0.140 0.000 0.948 76 S CB 0.166 63.319 63.200 -0.078 0.000 0.870 76 S HN 0.179 nan 8.310 nan 0.000 0.497 77 S N 0.911 116.320 115.700 -0.485 0.000 3.682 77 S HA -0.144 4.326 4.470 -0.001 0.000 0.354 77 S C 0.041 173.948 174.600 -1.154 0.000 1.034 77 S CA 1.046 58.551 58.200 -1.158 0.000 1.084 77 S CB -2.278 60.483 63.200 -0.731 0.000 0.903 77 S HN 0.868 nan 8.310 nan 0.000 0.470 78 T N 0.103 114.243 114.554 -0.691 0.000 2.824 78 T HA 0.724 5.074 4.350 -0.001 0.000 0.282 78 T C -0.263 174.269 174.700 -0.280 0.000 0.993 78 T CA 0.166 62.005 62.100 -0.434 0.000 0.967 78 T CB 1.499 70.178 68.868 -0.315 0.000 0.960 78 T HN 0.707 nan 8.240 nan 0.000 0.441 79 A N 4.059 126.796 122.820 -0.138 0.000 2.340 79 A HA 0.848 5.167 4.320 -0.001 0.000 0.331 79 A C -1.634 175.933 177.584 -0.029 0.000 1.140 79 A CA -0.608 51.522 52.037 0.155 0.000 0.801 79 A CB 0.779 20.045 19.000 0.443 0.000 1.234 79 A HN 0.843 nan 8.150 nan 0.000 0.469 80 Y N -0.031 120.473 120.300 0.340 0.000 2.570 80 Y HA 0.717 5.267 4.550 -0.001 0.000 0.345 80 Y C 0.025 175.796 175.900 -0.215 0.000 1.014 80 Y CA -0.775 57.400 58.100 0.126 0.000 1.063 80 Y CB 2.322 40.804 38.460 0.036 0.000 1.272 80 Y HN 0.702 nan 8.280 nan 0.000 0.477 81 M N 2.762 122.130 119.600 -0.387 0.000 2.224 81 M HA 0.367 4.847 4.480 -0.001 0.000 0.281 81 M C -1.905 174.172 176.300 -0.373 0.000 1.025 81 M CA -0.514 54.363 55.300 -0.704 0.000 0.954 81 M CB 1.930 33.571 32.600 -1.598 0.000 1.639 81 M HN 0.853 nan 8.290 nan 0.000 0.461 82 Q N 4.560 124.209 119.800 -0.252 0.000 2.307 82 Q HA 0.530 4.870 4.340 -0.001 0.000 0.262 82 Q C -1.801 174.082 176.000 -0.196 0.000 0.961 82 Q CA -0.811 54.886 55.803 -0.177 0.000 0.882 82 Q CB 1.363 30.031 28.738 -0.116 0.000 1.264 82 Q HN 0.699 nan 8.270 nan 0.000 0.446 83 L N 2.165 123.273 121.223 -0.192 0.000 2.334 83 L HA 0.575 4.915 4.340 -0.001 0.000 0.275 83 L C -0.181 176.633 176.870 -0.093 0.000 1.036 83 L CA -0.286 54.463 54.840 -0.153 0.000 0.807 83 L CB 1.612 43.565 42.059 -0.176 0.000 1.231 83 L HN 0.685 nan 8.230 nan 0.000 0.438 84 S N -0.041 115.619 115.700 -0.067 0.000 2.542 84 S HA 0.491 4.961 4.470 -0.001 0.000 0.293 84 S C -0.378 174.202 174.600 -0.034 0.000 1.089 84 S CA -0.525 57.643 58.200 -0.052 0.000 0.961 84 S CB 1.570 64.733 63.200 -0.061 0.000 1.062 84 S HN 0.630 nan 8.310 nan 0.000 0.483 85 S N 1.303 116.985 115.700 -0.029 0.000 3.436 85 S HA -0.151 4.319 4.470 -0.001 0.000 0.393 85 S C -0.040 174.554 174.600 -0.011 0.000 0.914 85 S CA 0.112 58.298 58.200 -0.022 0.000 1.317 85 S CB -1.620 61.564 63.200 -0.027 0.000 0.920 85 S HN 0.573 nan 8.310 nan 0.000 0.564 86 L N 1.759 122.979 121.223 -0.004 0.000 2.426 86 L HA 0.450 4.790 4.340 -0.001 0.000 0.271 86 L C 1.213 178.090 176.870 0.012 0.000 1.169 86 L CA 0.151 54.998 54.840 0.013 0.000 0.836 86 L CB 0.610 42.681 42.059 0.021 0.000 1.112 86 L HN 0.644 nan 8.230 nan 0.000 0.465 87 T N -2.899 111.668 114.554 0.023 0.000 2.888 87 T HA 0.251 4.601 4.350 -0.001 0.000 0.288 87 T C 0.943 175.660 174.700 0.027 0.000 1.063 87 T CA -0.158 61.951 62.100 0.014 0.000 1.010 87 T CB 1.486 70.358 68.868 0.007 0.000 1.214 87 T HN 0.562 nan 8.240 nan 0.000 0.533 88 S N -0.311 115.397 115.700 0.014 0.000 2.400 88 S HA -0.182 4.288 4.470 -0.001 0.000 0.232 88 S C 1.653 176.274 174.600 0.033 0.000 1.025 88 S CA 1.452 59.662 58.200 0.016 0.000 0.993 88 S CB -0.806 62.391 63.200 -0.005 0.000 0.808 88 S HN 0.838 nan 8.310 nan 0.000 0.478 89 E N 1.250 121.471 120.200 0.035 0.000 2.338 89 E HA -0.123 4.226 4.350 -0.001 0.000 0.197 89 E C 0.586 177.235 176.600 0.082 0.000 1.007 89 E CA 1.050 57.477 56.400 0.045 0.000 0.849 89 E CB -0.078 29.641 29.700 0.031 0.000 0.774 89 E HN 0.505 nan 8.360 nan 0.000 0.506 90 D N -0.141 120.323 120.400 0.107 0.000 2.349 90 D HA -0.002 4.637 4.640 -0.001 0.000 0.224 90 D C -0.204 176.209 176.300 0.188 0.000 1.029 90 D CA 0.300 54.413 54.000 0.188 0.000 0.879 90 D CB 0.273 41.183 40.800 0.183 0.000 0.906 90 D HN -0.071 nan 8.370 nan 0.000 0.528 91 S N 0.716 116.480 115.700 0.107 0.000 2.430 91 S HA 0.575 5.045 4.470 -0.001 0.000 0.282 91 S C 0.255 174.862 174.600 0.012 0.000 1.186 91 S CA -0.487 57.765 58.200 0.087 0.000 1.060 91 S CB 1.173 64.414 63.200 0.069 0.000 0.966 91 S HN 0.311 nan 8.310 nan 0.000 0.501 92 A N 3.228 126.001 122.820 -0.079 0.000 2.493 92 A HA 0.757 5.077 4.320 -0.001 0.000 0.300 92 A C -1.370 176.009 177.584 -0.342 0.000 1.152 92 A CA -0.672 51.224 52.037 -0.235 0.000 0.643 92 A CB 0.699 19.479 19.000 -0.366 0.000 1.316 92 A HN 0.501 nan 8.150 nan 0.000 0.469 93 V N 0.647 120.331 119.914 -0.384 0.000 2.435 93 V HA 0.534 4.654 4.120 -0.001 0.000 0.290 93 V C -1.358 174.392 176.094 -0.573 0.000 1.030 93 V CA -0.180 61.886 62.300 -0.389 0.000 0.881 93 V CB 0.994 32.608 31.823 -0.348 0.000 0.983 93 V HN 0.663 nan 8.190 nan 0.000 0.445 94 Y N 4.107 124.275 120.300 -0.220 0.000 2.409 94 Y HA 0.699 5.248 4.550 -0.001 0.000 0.339 94 Y C -0.421 175.413 175.900 -0.110 0.000 1.033 94 Y CA -0.722 57.346 58.100 -0.052 0.000 1.094 94 Y CB 1.689 40.211 38.460 0.103 0.000 1.210 94 Y HN 0.488 nan 8.280 nan 0.000 0.456 95 F N 1.851 122.049 119.950 0.413 0.000 2.529 95 F HA 0.565 5.092 4.527 -0.001 0.000 0.320 95 F C -0.205 175.663 175.800 0.113 0.000 1.118 95 F CA -1.296 56.876 58.000 0.288 0.000 0.915 95 F CB 1.177 40.410 39.000 0.389 0.000 1.161 95 F HN 0.531 nan 8.300 nan 0.000 0.445 96 c N 1.140 119.698 118.600 -0.070 0.000 2.365 96 c HA 0.998 5.568 4.570 -0.001 0.000 0.349 96 c C -0.087 173.812 174.090 -0.319 0.000 1.191 96 c CA -0.779 55.139 56.329 -0.686 0.000 2.114 96 c CB 0.479 42.139 42.510 -1.417 0.000 2.367 96 c HN 1.079 nan 8.230 nan 0.000 0.530 97 A N 2.354 124.939 122.820 -0.392 0.000 2.486 97 A HA 0.760 5.080 4.320 -0.001 0.000 0.300 97 A C -0.358 177.081 177.584 -0.242 0.000 1.048 97 A CA -0.600 51.200 52.037 -0.395 0.000 0.696 97 A CB 1.070 19.492 19.000 -0.964 0.000 1.278 97 A HN 1.020 nan 8.150 nan 0.000 0.405 98 R N 0.873 121.268 120.500 -0.175 0.000 2.641 98 R HA 0.561 4.900 4.340 -0.001 0.000 0.269 98 R C 0.195 176.436 176.300 -0.098 0.000 1.074 98 R CA 1.064 57.087 56.100 -0.128 0.000 1.133 98 R CB 0.976 31.069 30.300 -0.346 0.000 1.029 98 R HN 1.333 nan 8.270 nan 0.000 0.488 99 G N 0.241 109.081 108.800 0.067 0.000 2.441 99 G HA2 0.405 4.365 3.960 -0.001 0.000 0.294 99 G HA3 0.405 4.365 3.960 -0.001 0.000 0.294 99 G C -1.081 174.001 174.900 0.303 0.000 1.393 99 G CA -0.353 44.806 45.100 0.099 0.000 0.796 99 G HN 0.774 nan 8.290 nan 0.000 0.494 100 G N -1.036 107.874 108.800 0.184 0.000 2.568 100 G HA2 0.471 4.430 3.960 -0.001 0.000 0.293 100 G HA3 0.471 4.430 3.960 -0.001 0.000 0.293 100 G C 0.877 175.608 174.900 -0.283 0.000 1.347 100 G CA 0.044 45.223 45.100 0.131 0.000 1.039 100 G HN 0.647 nan 8.290 nan 0.000 0.523 101 K N -1.105 118.851 120.400 -0.740 0.000 2.063 101 K HA -0.059 4.260 4.320 -0.001 0.000 0.208 101 K C 1.971 178.065 176.600 -0.843 0.000 1.048 101 K CA 1.474 56.859 56.287 -1.504 0.000 0.928 101 K CB -0.227 31.426 32.500 -1.412 0.000 0.713 101 K HN 0.451 nan 8.250 nan 0.000 0.442 102 F N -0.416 119.398 119.950 -0.226 0.000 2.698 102 F HA 0.269 4.796 4.527 -0.001 0.000 0.295 102 F C 0.625 176.308 175.800 -0.196 0.000 1.124 102 F CA -0.093 57.820 58.000 -0.145 0.000 1.426 102 F CB 0.595 39.520 39.000 -0.125 0.000 1.120 102 F HN -0.064 nan 8.300 nan 0.000 0.583 103 A N 0.723 123.477 122.820 -0.110 0.000 2.597 103 A HA 0.681 5.001 4.320 -0.001 0.000 0.292 103 A C -0.951 176.405 177.584 -0.379 0.000 1.057 103 A CA -0.989 50.883 52.037 -0.276 0.000 0.674 103 A CB 1.056 19.987 19.000 -0.115 0.000 1.278 103 A HN 0.006 nan 8.150 nan 0.000 0.416 104 M N 0.841 120.165 119.600 -0.459 0.000 2.423 104 M HA 0.631 5.110 4.480 -0.001 0.000 0.335 104 M C -0.655 175.480 176.300 -0.274 0.000 1.177 104 M CA -0.391 54.637 55.300 -0.453 0.000 1.038 104 M CB 0.547 32.686 32.600 -0.769 0.000 1.641 104 M HN 0.721 nan 8.290 nan 0.000 0.455 105 D N 1.890 122.130 120.400 -0.266 0.000 3.012 105 D HA 0.108 4.748 4.640 -0.001 0.000 0.284 105 D C -0.417 175.595 176.300 -0.481 0.000 1.259 105 D CA 0.743 54.529 54.000 -0.357 0.000 1.036 105 D CB -0.440 40.141 40.800 -0.366 0.000 1.167 105 D HN 0.600 nan 8.370 nan 0.000 0.429 106 Y N -0.219 120.056 120.300 -0.042 0.000 2.326 106 Y HA 0.430 4.979 4.550 -0.001 0.000 0.337 106 Y C -0.445 175.492 175.900 0.063 0.000 1.023 106 Y CA -1.109 57.021 58.100 0.051 0.000 1.143 106 Y CB 0.815 39.217 38.460 -0.097 0.000 1.183 106 Y HN -0.022 nan 8.280 nan 0.000 0.485 107 W N 1.527 122.791 121.300 -0.061 0.000 2.516 107 W HA 0.664 5.323 4.660 -0.001 0.000 0.343 107 W C 0.532 177.060 176.519 0.015 0.000 1.094 107 W CA -1.317 55.989 57.345 -0.065 0.000 1.250 107 W CB 0.915 30.266 29.460 -0.183 0.000 1.308 107 W HN 0.661 nan 8.180 nan 0.000 0.588 108 G N 1.065 110.033 108.800 0.280 0.000 2.588 108 G HA2 0.219 4.178 3.960 -0.001 0.000 0.281 108 G HA3 0.219 4.178 3.960 -0.001 0.000 0.281 108 G C 0.665 175.766 174.900 0.335 0.000 1.236 108 G CA -0.379 44.858 45.100 0.229 0.000 0.969 108 G HN 0.503 nan 8.290 nan 0.000 0.504 109 Q N -0.480 119.472 119.800 0.254 0.000 2.378 109 Q HA 0.249 4.589 4.340 -0.001 0.000 0.205 109 Q C 0.792 176.983 176.000 0.319 0.000 0.954 109 Q CA 1.121 57.082 55.803 0.262 0.000 0.901 109 Q CB -0.179 28.650 28.738 0.151 0.000 0.981 109 Q HN 1.820 nan 8.270 nan 0.000 0.483 110 G N -0.108 108.838 108.800 0.244 0.000 2.640 110 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.686 110 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.686 110 G C -1.068 173.821 174.900 -0.019 0.000 1.229 110 G CA -0.366 44.671 45.100 -0.105 0.000 0.796 110 G HN 0.178 nan 8.290 nan 0.000 0.654 111 T N 0.851 115.386 114.554 -0.031 0.000 2.928 111 T HA 0.629 4.979 4.350 -0.001 0.000 0.296 111 T C -0.032 174.708 174.700 0.067 0.000 1.000 111 T CA -0.255 61.886 62.100 0.068 0.000 0.989 111 T CB 1.796 70.755 68.868 0.153 0.000 1.005 111 T HN 0.839 nan 8.240 nan 0.000 0.442 112 S N 2.361 118.094 115.700 0.055 0.000 2.452 112 S HA 0.521 4.991 4.470 -0.001 0.000 0.284 112 S C -0.079 174.596 174.600 0.124 0.000 1.171 112 S CA -0.533 57.699 58.200 0.054 0.000 1.064 112 S CB 0.209 63.430 63.200 0.034 0.000 0.967 112 S HN 0.498 nan 8.310 nan 0.000 0.484 113 V N 5.330 125.355 119.914 0.185 0.000 2.398 113 V HA 0.438 4.558 4.120 -0.001 0.000 0.286 113 V C 0.118 176.313 176.094 0.168 0.000 1.026 113 V CA -0.507 61.921 62.300 0.213 0.000 0.868 113 V CB 1.823 33.863 31.823 0.362 0.000 0.982 113 V HN 0.840 nan 8.190 nan 0.000 0.443 114 T N 4.631 119.280 114.554 0.159 0.000 2.786 114 T HA 0.491 4.841 4.350 -0.001 0.000 0.283 114 T C -0.358 174.439 174.700 0.161 0.000 0.992 114 T CA -0.338 61.864 62.100 0.169 0.000 0.954 114 T CB 1.521 70.527 68.868 0.231 0.000 0.934 114 T HN 0.313 nan 8.240 nan 0.000 0.440 115 V N 3.485 123.467 119.914 0.114 0.000 2.370 115 V HA 0.767 4.886 4.120 -0.001 0.000 0.279 115 V C 0.140 176.248 176.094 0.023 0.000 1.029 115 V CA -0.259 62.082 62.300 0.068 0.000 0.870 115 V CB 1.260 33.113 31.823 0.051 0.000 0.984 115 V HN 0.940 nan 8.190 nan 0.000 0.451 116 S N 3.115 118.794 115.700 -0.036 0.000 2.552 116 S HA 0.374 4.843 4.470 -0.001 0.000 0.272 116 S C 0.275 174.732 174.600 -0.238 0.000 1.150 116 S CA -0.281 57.812 58.200 -0.178 0.000 0.849 116 S CB 2.198 65.188 63.200 -0.351 0.000 1.113 116 S HN 0.563 nan 8.310 nan 0.000 0.458 117 S N 1.587 117.137 115.700 -0.250 0.000 2.577 117 S HA 0.446 4.915 4.470 -0.001 0.000 0.219 117 S C 0.686 175.130 174.600 -0.260 0.000 0.962 117 S CA 0.147 58.229 58.200 -0.197 0.000 0.921 117 S CB 0.028 63.149 63.200 -0.131 0.000 0.789 117 S HN 0.931 nan 8.310 nan 0.000 0.497 118 A N 2.284 124.815 122.820 -0.481 0.000 2.287 118 A HA 0.611 4.930 4.320 -0.001 0.000 0.273 118 A C 0.290 177.689 177.584 -0.309 0.000 1.091 118 A CA -0.628 51.127 52.037 -0.469 0.000 0.817 118 A CB 0.423 18.945 19.000 -0.795 0.000 1.069 118 A HN 0.402 nan 8.150 nan 0.000 0.492 119 K N -0.479 119.850 120.400 -0.118 0.000 2.245 119 K HA 0.635 4.954 4.320 -0.001 0.000 0.234 119 K C -0.453 176.243 176.600 0.161 0.000 1.021 119 K CA -0.482 55.819 56.287 0.023 0.000 0.898 119 K CB 0.031 32.545 32.500 0.024 0.000 1.163 119 K HN 0.314 nan 8.250 nan 0.000 0.459 120 T N 1.808 116.490 114.554 0.213 0.000 2.867 120 T HA 0.155 4.505 4.350 -0.001 0.000 0.297 120 T C -0.621 174.224 174.700 0.242 0.000 0.989 120 T CA 0.134 62.401 62.100 0.277 0.000 1.159 120 T CB -0.197 68.784 68.868 0.187 0.000 0.928 120 T HN 0.533 nan 8.240 nan 0.000 0.538 121 T N 3.001 117.749 114.554 0.322 0.000 2.937 121 T HA 0.570 4.919 4.350 -0.001 0.000 0.297 121 T C 0.095 174.925 174.700 0.216 0.000 0.991 121 T CA -0.733 61.505 62.100 0.231 0.000 0.990 121 T CB 1.384 70.371 68.868 0.197 0.000 0.991 121 T HN 0.725 nan 8.240 nan 0.000 0.440 122 A N 5.772 128.682 122.820 0.151 0.000 2.520 122 A HA 0.511 4.830 4.320 -0.001 0.000 0.245 122 A C -1.837 175.729 177.584 -0.030 0.000 1.072 122 A CA -0.887 51.187 52.037 0.061 0.000 0.761 122 A CB -0.357 18.679 19.000 0.059 0.000 1.004 122 A HN 0.538 nan 8.150 nan 0.000 0.499 123 P HA 0.160 nan 4.420 nan 0.000 0.272 123 P C -0.496 176.715 177.300 -0.148 0.000 1.230 123 P CA -0.208 62.821 63.100 -0.118 0.000 0.788 123 P CB 0.771 32.296 31.700 -0.291 0.000 0.949 124 S N 0.516 116.108 115.700 -0.180 0.000 2.422 124 S HA 0.316 4.785 4.470 -0.001 0.000 0.308 124 S C 0.071 174.280 174.600 -0.651 0.000 1.097 124 S CA -0.608 57.355 58.200 -0.395 0.000 1.099 124 S CB 0.429 63.427 63.200 -0.336 0.000 0.976 124 S HN 0.177 nan 8.310 nan 0.000 0.471 125 V N 4.838 124.403 119.914 -0.581 0.000 2.439 125 V HA 0.435 4.555 4.120 -0.001 0.000 0.282 125 V C -1.116 174.685 176.094 -0.487 0.000 1.039 125 V CA -0.499 61.535 62.300 -0.443 0.000 0.913 125 V CB 0.576 32.243 31.823 -0.260 0.000 0.983 125 V HN 0.734 nan 8.190 nan 0.000 0.460 126 Y N 4.845 125.141 120.300 -0.006 0.000 2.391 126 Y HA 0.536 5.086 4.550 -0.000 0.000 0.341 126 Y C -2.490 173.423 175.900 0.021 0.000 0.965 126 Y CA -3.190 54.917 58.100 0.012 0.000 1.067 126 Y CB 2.133 40.606 38.460 0.022 0.000 1.199 126 Y HN 0.458 nan 8.280 nan 0.000 0.450 127 P HA 0.360 nan 4.420 nan 0.000 0.280 127 P C -0.958 176.418 177.300 0.127 0.000 1.244 127 P CA -0.220 62.965 63.100 0.141 0.000 0.784 127 P CB 0.825 32.601 31.700 0.127 0.000 0.913 128 L N 2.139 123.426 121.223 0.107 0.000 2.401 128 L HA 0.645 4.985 4.340 -0.001 0.000 0.263 128 L C 0.241 177.107 176.870 -0.007 0.000 1.004 128 L CA -0.749 54.127 54.840 0.061 0.000 0.881 128 L CB 1.240 43.343 42.059 0.073 0.000 1.219 128 L HN 0.332 nan 8.230 nan 0.000 0.441 129 A N 3.500 126.311 122.820 -0.014 0.000 2.269 129 A HA 0.864 5.184 4.320 -0.001 0.000 0.319 129 A C -2.327 175.218 177.584 -0.065 0.000 1.110 129 A CA -1.387 50.596 52.037 -0.089 0.000 0.847 129 A CB 0.147 19.179 19.000 0.052 0.000 1.161 129 A HN 0.445 nan 8.150 nan 0.000 0.497 130 P HA 0.073 nan 4.420 nan 0.000 0.265 130 P C 1.101 178.425 177.300 0.040 0.000 1.187 130 P CA -0.185 62.904 63.100 -0.018 0.000 0.766 130 P CB 0.629 32.341 31.700 0.020 0.000 0.820 131 V N 3.182 123.111 119.914 0.025 0.000 2.214 131 V HA -0.167 3.952 4.120 -0.001 0.000 0.245 131 V C 0.477 176.598 176.094 0.045 0.000 1.047 131 V CA 1.809 64.127 62.300 0.029 0.000 0.998 131 V CB -0.100 31.733 31.823 0.015 0.000 0.633 131 V HN 0.748 nan 8.190 nan 0.000 0.446 132 C N -1.189 118.140 119.300 0.048 0.000 3.182 132 C HA 0.512 4.971 4.460 -0.001 0.000 0.451 132 C C 0.746 175.761 174.990 0.043 0.000 0.922 132 C CA -0.537 58.513 59.018 0.053 0.000 1.138 132 C CB 0.161 27.926 27.740 0.042 0.000 1.601 132 C HN 1.465 nan 8.230 nan 0.000 0.649 133 G N 4.434 113.263 108.800 0.049 0.000 3.181 133 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.322 133 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.322 133 G C 0.165 175.087 174.900 0.035 0.000 1.246 133 G CA 1.393 46.516 45.100 0.038 0.000 0.989 133 G HN 1.630 nan 8.290 nan 0.000 0.607 134 D N 1.535 121.951 120.400 0.027 0.000 2.895 134 D HA 0.379 5.018 4.640 -0.001 0.000 0.235 134 D C 1.115 177.428 176.300 0.022 0.000 1.205 134 D CA 1.416 55.428 54.000 0.022 0.000 1.047 134 D CB -0.131 40.679 40.800 0.016 0.000 1.192 134 D HN 0.524 nan 8.370 nan 0.000 0.437 135 T N -1.712 112.859 114.554 0.029 0.000 2.964 135 T HA 0.109 4.459 4.350 -0.001 0.000 0.161 135 T C 0.523 175.240 174.700 0.028 0.000 0.859 135 T CA -0.269 61.847 62.100 0.028 0.000 1.015 135 T CB -0.325 68.565 68.868 0.036 0.000 2.138 135 T HN 0.072 nan 8.240 nan 0.000 0.367 136 T N 2.271 116.848 114.554 0.039 0.000 2.891 136 T HA 0.375 4.724 4.350 -0.001 0.000 0.296 136 T C 0.852 175.571 174.700 0.032 0.000 1.025 136 T CA 0.355 62.478 62.100 0.039 0.000 1.149 136 T CB 0.432 69.337 68.868 0.063 0.000 1.007 136 T HN 0.531 nan 8.240 nan 0.000 0.528 137 G N 1.724 110.539 108.800 0.025 0.000 3.182 137 G HA2 0.203 4.163 3.960 -0.001 0.000 0.167 137 G HA3 0.203 4.163 3.960 -0.001 0.000 0.167 137 G C 1.397 176.311 174.900 0.023 0.000 1.537 137 G CA -0.265 44.847 45.100 0.020 0.000 1.046 137 G HN 0.617 nan 8.290 nan 0.000 0.580 138 S N -0.129 115.582 115.700 0.018 0.000 2.447 138 S HA 0.111 4.580 4.470 -0.001 0.000 0.233 138 S C 0.847 175.460 174.600 0.023 0.000 1.006 138 S CA 0.746 58.957 58.200 0.019 0.000 0.957 138 S CB -0.091 63.117 63.200 0.013 0.000 0.773 138 S HN 0.346 nan 8.310 nan 0.000 0.507 139 S N -0.145 115.568 115.700 0.021 0.000 2.599 139 S HA 0.674 5.144 4.470 -0.001 0.000 0.287 139 S C -1.009 173.603 174.600 0.021 0.000 1.105 139 S CA -0.674 57.536 58.200 0.017 0.000 0.899 139 S CB 2.395 65.596 63.200 0.002 0.000 1.100 139 S HN 0.065 nan 8.310 nan 0.000 0.482 140 V N 1.758 121.680 119.914 0.012 0.000 2.709 140 V HA 0.699 4.819 4.120 -0.001 0.000 0.308 140 V C -1.092 174.950 176.094 -0.087 0.000 1.062 140 V CA -0.121 62.175 62.300 -0.006 0.000 0.901 140 V CB 2.127 34.001 31.823 0.084 0.000 1.003 140 V HN 0.959 nan 8.190 nan 0.000 0.425 141 T N 7.949 122.434 114.554 -0.116 0.000 2.792 141 T HA 0.631 4.980 4.350 -0.001 0.000 0.280 141 T C -0.427 174.144 174.700 -0.215 0.000 0.990 141 T CA -0.225 61.785 62.100 -0.151 0.000 0.960 141 T CB 0.975 69.794 68.868 -0.082 0.000 0.939 141 T HN 0.520 nan 8.240 nan 0.000 0.439 142 L N 1.802 122.845 121.223 -0.300 0.000 2.331 142 L HA 0.969 5.309 4.340 -0.001 0.000 0.268 142 L C 0.690 177.469 176.870 -0.153 0.000 1.015 142 L CA -1.044 53.608 54.840 -0.313 0.000 0.807 142 L CB 1.624 43.400 42.059 -0.471 0.000 1.293 142 L HN 0.768 nan 8.230 nan 0.000 0.451 143 G N -0.797 108.028 108.800 0.041 0.000 2.704 143 G HA2 0.502 4.462 3.960 -0.001 0.000 0.293 143 G HA3 0.502 4.462 3.960 -0.001 0.000 0.293 143 G C -2.230 172.897 174.900 0.378 0.000 1.421 143 G CA -0.309 44.934 45.100 0.239 0.000 0.870 143 G HN 0.584 nan 8.290 nan 0.000 0.492 144 c N 1.999 120.852 118.600 0.420 0.000 2.340 144 c HA 0.708 5.277 4.570 -0.001 0.000 0.323 144 c C -0.305 173.875 174.090 0.149 0.000 1.260 144 c CA -0.766 55.673 56.329 0.184 0.000 1.464 144 c CB 0.300 42.765 42.510 -0.075 0.000 2.156 144 c HN 0.674 nan 8.230 nan 0.000 0.476 145 L N 7.060 128.366 121.223 0.139 0.000 2.287 145 L HA 0.724 5.064 4.340 -0.001 0.000 0.287 145 L C -0.469 176.456 176.870 0.091 0.000 1.022 145 L CA 0.104 55.037 54.840 0.154 0.000 0.814 145 L CB 1.486 43.673 42.059 0.214 0.000 1.217 145 L HN 0.580 nan 8.230 nan 0.000 0.420 146 V N 6.165 126.115 119.914 0.059 0.000 2.407 146 V HA 0.649 4.768 4.120 -0.001 0.000 0.291 146 V C -0.764 175.396 176.094 0.110 0.000 1.018 146 V CA -0.488 61.790 62.300 -0.037 0.000 0.842 146 V CB 1.629 33.359 31.823 -0.154 0.000 0.996 146 V HN 0.928 nan 8.190 nan 0.000 0.426 147 K N 3.949 124.410 120.400 0.103 0.000 2.482 147 K HA 0.864 5.184 4.320 -0.001 0.000 0.257 147 K C 0.286 177.000 176.600 0.189 0.000 0.969 147 K CA -0.510 55.902 56.287 0.209 0.000 0.842 147 K CB 1.986 34.603 32.500 0.197 0.000 1.359 147 K HN 1.973 nan 8.250 nan 0.000 0.441 148 G N 1.266 110.172 108.800 0.178 0.000 2.256 148 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.272 148 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.272 148 G C -0.757 174.242 174.900 0.164 0.000 1.076 148 G CA 0.760 45.934 45.100 0.124 0.000 0.882 148 G HN 0.756 nan 8.290 nan 0.000 0.497 149 Y N -1.970 118.375 120.300 0.075 0.000 2.528 149 Y HA 0.890 5.440 4.550 -0.001 0.000 0.335 149 Y C -0.504 175.560 175.900 0.273 0.000 1.093 149 Y CA -3.376 54.739 58.100 0.025 0.000 1.134 149 Y CB 1.451 39.740 38.460 -0.285 0.000 1.253 149 Y HN 0.332 nan 8.280 nan 0.000 0.478 150 F N 3.515 123.604 119.950 0.233 0.000 2.641 150 F HA 0.671 5.197 4.527 -0.001 0.000 0.308 150 F C -2.758 173.281 175.800 0.397 0.000 1.105 150 F CA -2.339 55.821 58.000 0.267 0.000 0.964 150 F CB 2.468 41.560 39.000 0.154 0.000 1.294 150 F HN 0.457 nan 8.300 nan 0.000 0.442 151 P HA 0.189 nan 4.420 nan 0.000 0.323 151 P C -0.982 176.208 177.300 -0.182 0.000 1.309 151 P CA -0.101 62.544 63.100 -0.758 0.000 0.739 151 P CB 0.742 32.019 31.700 -0.705 0.000 1.454 152 E N 0.240 120.213 120.200 -0.379 0.000 2.369 152 E HA 0.287 4.637 4.350 -0.001 0.000 0.255 152 E C -1.852 174.688 176.600 -0.101 0.000 1.172 152 E CA -1.610 54.631 56.400 -0.265 0.000 0.932 152 E CB -0.568 28.856 29.700 -0.461 0.000 1.040 152 E HN 0.312 nan 8.360 nan 0.000 0.454 153 P HA 0.313 nan 4.420 nan 0.000 0.286 153 P C -1.190 176.124 177.300 0.025 0.000 1.292 153 P CA -0.629 62.459 63.100 -0.020 0.000 0.842 153 P CB 1.264 32.932 31.700 -0.053 0.000 1.207 154 V N -3.726 116.154 119.914 -0.057 0.000 2.960 154 V HA 0.720 4.839 4.120 -0.001 0.000 0.315 154 V C -0.430 175.597 176.094 -0.111 0.000 1.087 154 V CA -0.579 61.638 62.300 -0.138 0.000 0.982 154 V CB 1.452 33.044 31.823 -0.385 0.000 1.039 154 V HN 0.507 nan 8.190 nan 0.000 0.437 155 T N 5.183 119.669 114.554 -0.114 0.000 2.770 155 T HA 0.629 4.978 4.350 -0.001 0.000 0.283 155 T C -0.874 173.745 174.700 -0.135 0.000 0.988 155 T CA -0.184 61.856 62.100 -0.099 0.000 0.957 155 T CB 1.035 69.855 68.868 -0.080 0.000 0.930 155 T HN 0.723 nan 8.240 nan 0.000 0.443 156 L N 3.738 124.882 121.223 -0.132 0.000 2.341 156 L HA 0.753 5.093 4.340 -0.001 0.000 0.278 156 L C -0.411 176.353 176.870 -0.177 0.000 1.005 156 L CA -0.122 54.599 54.840 -0.199 0.000 0.818 156 L CB 1.487 43.440 42.059 -0.176 0.000 1.259 156 L HN 0.601 nan 8.230 nan 0.000 0.418 157 T N 3.723 118.118 114.554 -0.265 0.000 2.909 157 T HA 0.345 4.695 4.350 -0.001 0.000 0.299 157 T C -0.158 174.333 174.700 -0.349 0.000 1.073 157 T CA -0.091 61.906 62.100 -0.171 0.000 0.999 157 T CB 1.270 70.073 68.868 -0.108 0.000 1.098 157 T HN 0.665 nan 8.240 nan 0.000 0.477 158 W N 1.533 122.819 121.300 -0.023 0.000 2.915 158 W HA 0.302 4.962 4.660 -0.001 0.000 0.291 158 W C 1.098 177.613 176.519 -0.007 0.000 1.169 158 W CA -0.088 57.247 57.345 -0.016 0.000 1.659 158 W CB 0.102 29.550 29.460 -0.020 0.000 1.339 158 W HN 0.374 nan 8.180 nan 0.000 0.491 159 N N 1.136 119.972 118.700 0.226 0.000 3.229 159 N HA 0.106 4.845 4.740 -0.001 0.000 0.275 159 N C -0.485 175.065 175.510 0.067 0.000 1.225 159 N CA 0.265 53.392 53.050 0.128 0.000 1.119 159 N CB 0.395 38.961 38.487 0.133 0.000 1.392 159 N HN 0.082 nan 8.380 nan 0.000 0.520 160 S N -0.089 115.630 115.700 0.030 0.000 3.533 160 S HA -0.225 4.245 4.470 -0.001 0.000 0.347 160 S C 1.236 175.844 174.600 0.014 0.000 1.101 160 S CA 1.217 59.421 58.200 0.006 0.000 1.009 160 S CB -1.171 62.032 63.200 0.005 0.000 0.916 160 S HN 0.899 nan 8.310 nan 0.000 0.496 161 G N -0.739 108.079 108.800 0.030 0.000 2.905 161 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.199 161 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.199 161 G C 0.125 175.051 174.900 0.044 0.000 1.370 161 G CA 0.185 45.303 45.100 0.029 0.000 0.966 161 G HN 0.887 nan 8.290 nan 0.000 0.522 162 S N 0.157 115.883 115.700 0.043 0.000 2.603 162 S HA 0.621 5.091 4.470 -0.001 0.000 0.268 162 S C 0.187 174.827 174.600 0.067 0.000 1.317 162 S CA 0.711 58.936 58.200 0.042 0.000 1.012 162 S CB 1.003 64.222 63.200 0.032 0.000 0.926 162 S HN 1.845 nan 8.310 nan 0.000 0.539 163 L N 3.308 124.561 121.223 0.049 0.000 2.176 163 L HA -0.131 4.208 4.340 -0.001 0.000 0.714 163 L C 0.712 177.609 176.870 0.045 0.000 1.188 163 L CA 0.978 55.843 54.840 0.041 0.000 1.421 163 L CB -1.821 40.287 42.059 0.081 0.000 2.208 163 L HN 0.683 nan 8.230 nan 0.000 0.977 164 S N -2.256 113.447 115.700 0.005 0.000 2.514 164 S HA 0.340 4.809 4.470 -0.001 0.000 0.223 164 S C 0.710 175.275 174.600 -0.059 0.000 1.046 164 S CA 0.460 58.654 58.200 -0.010 0.000 0.914 164 S CB 0.394 63.589 63.200 -0.008 0.000 0.807 164 S HN 0.603 nan 8.310 nan 0.000 0.497 165 S N 1.444 117.103 115.700 -0.067 0.000 2.489 165 S HA 0.612 5.082 4.470 -0.001 0.000 0.277 165 S C 1.032 175.548 174.600 -0.140 0.000 1.230 165 S CA -0.070 58.074 58.200 -0.094 0.000 1.053 165 S CB 0.858 64.020 63.200 -0.063 0.000 0.955 165 S HN 1.027 nan 8.310 nan 0.000 0.488 166 G N 1.245 109.930 108.800 -0.191 0.000 2.176 166 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.232 166 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.232 166 G C 0.068 174.761 174.900 -0.345 0.000 0.986 166 G CA -0.047 44.915 45.100 -0.230 0.000 0.643 166 G HN 1.374 nan 8.290 nan 0.000 0.522 167 V N -1.127 118.565 119.914 -0.369 0.000 2.612 167 V HA 0.940 5.059 4.120 -0.001 0.000 0.301 167 V C -0.261 175.562 176.094 -0.453 0.000 1.046 167 V CA -1.015 61.079 62.300 -0.345 0.000 0.946 167 V CB 1.455 33.161 31.823 -0.195 0.000 1.003 167 V HN 0.381 nan 8.190 nan 0.000 0.459 168 H N 1.574 120.566 119.070 -0.129 0.000 2.744 168 H HA 0.639 5.195 4.556 -0.001 0.000 0.339 168 H C -0.467 174.666 175.328 -0.325 0.000 1.004 168 H CA -0.352 55.525 56.048 -0.284 0.000 1.257 168 H CB 1.839 31.338 29.762 -0.439 0.000 1.552 168 H HN 0.802 nan 8.280 nan 0.000 0.522 169 T N 4.223 118.667 114.554 -0.184 0.000 2.756 169 T HA 0.295 4.644 4.350 -0.001 0.000 0.290 169 T C -0.183 174.383 174.700 -0.223 0.000 0.985 169 T CA -0.614 61.443 62.100 -0.073 0.000 0.955 169 T CB 0.003 68.882 68.868 0.018 0.000 0.930 169 T HN 0.236 nan 8.240 nan 0.000 0.451 170 F N 4.538 124.557 119.950 0.115 0.000 2.389 170 F HA 0.343 4.870 4.527 -0.000 0.000 0.337 170 F C -1.422 174.429 175.800 0.085 0.000 1.112 170 F CA -2.365 55.690 58.000 0.091 0.000 1.192 170 F CB 0.122 39.171 39.000 0.082 0.000 1.185 170 F HN 0.327 nan 8.300 nan 0.000 0.552 171 P HA 0.076 nan 4.420 nan 0.000 0.265 171 P C -0.785 176.627 177.300 0.187 0.000 1.193 171 P CA -0.216 62.977 63.100 0.155 0.000 0.765 171 P CB 0.437 32.211 31.700 0.124 0.000 0.823 172 A N 3.430 126.350 122.820 0.167 0.000 2.477 172 A HA 0.336 4.655 4.320 -0.001 0.000 0.246 172 A C 0.076 177.822 177.584 0.270 0.000 1.078 172 A CA -0.169 52.000 52.037 0.220 0.000 0.770 172 A CB 0.039 19.133 19.000 0.155 0.000 1.011 172 A HN 0.389 nan 8.150 nan 0.000 0.494 173 V N 3.378 123.448 119.914 0.259 0.000 2.513 173 V HA 0.344 4.463 4.120 -0.001 0.000 0.299 173 V C -0.109 176.035 176.094 0.083 0.000 1.035 173 V CA -0.603 61.800 62.300 0.172 0.000 0.889 173 V CB 1.518 33.398 31.823 0.095 0.000 0.988 173 V HN 0.848 nan 8.190 nan 0.000 0.440 174 L N 4.209 125.356 121.223 -0.127 0.000 2.331 174 L HA 0.506 4.845 4.340 -0.001 0.000 0.278 174 L C -0.190 176.561 176.870 -0.198 0.000 1.106 174 L CA 0.831 55.397 54.840 -0.457 0.000 0.824 174 L CB 0.867 42.605 42.059 -0.535 0.000 1.142 174 L HN 0.799 nan 8.230 nan 0.000 0.443 175 Q N 2.968 122.666 119.800 -0.170 0.000 2.268 175 Q HA 0.289 4.628 4.340 -0.001 0.000 0.266 175 Q C -0.408 175.536 176.000 -0.092 0.000 1.006 175 Q CA -0.352 55.396 55.803 -0.091 0.000 0.824 175 Q CB 1.762 30.473 28.738 -0.046 0.000 1.306 175 Q HN 0.808 nan 8.270 nan 0.000 0.424 176 S N 3.605 119.258 115.700 -0.079 0.000 3.614 176 S HA -0.191 4.278 4.470 -0.001 0.000 0.360 176 S C -0.205 174.337 174.600 -0.096 0.000 1.023 176 S CA 1.265 59.421 58.200 -0.072 0.000 1.114 176 S CB -1.156 62.016 63.200 -0.047 0.000 0.907 176 S HN 1.012 nan 8.310 nan 0.000 0.470 177 D N -1.994 118.326 120.400 -0.133 0.000 3.028 177 D HA -0.192 4.447 4.640 -0.001 0.000 0.207 177 D C -0.008 176.202 176.300 -0.150 0.000 1.100 177 D CA 1.533 55.426 54.000 -0.178 0.000 0.995 177 D CB -1.067 39.609 40.800 -0.208 0.000 1.108 177 D HN 0.545 nan 8.370 nan 0.000 0.421 178 L N -0.665 120.489 121.223 -0.117 0.000 2.327 178 L HA 0.571 4.911 4.340 -0.001 0.000 0.258 178 L C -0.388 176.367 176.870 -0.191 0.000 1.024 178 L CA -1.068 53.752 54.840 -0.032 0.000 0.825 178 L CB 1.424 43.488 42.059 0.009 0.000 1.386 178 L HN -0.205 nan 8.230 nan 0.000 0.417 179 Y N -0.716 119.396 120.300 -0.313 0.000 2.496 179 Y HA 0.601 5.150 4.550 -0.001 0.000 0.331 179 Y C 0.104 175.803 175.900 -0.335 0.000 1.140 179 Y CA -0.456 57.365 58.100 -0.465 0.000 1.166 179 Y CB 2.317 40.225 38.460 -0.921 0.000 1.249 179 Y HN 0.360 nan 8.280 nan 0.000 0.479 180 T N 3.288 117.922 114.554 0.133 0.000 2.893 180 T HA 0.601 4.950 4.350 -0.001 0.000 0.293 180 T C -1.553 173.326 174.700 0.298 0.000 1.027 180 T CA -0.625 61.625 62.100 0.250 0.000 0.988 180 T CB 1.550 70.513 68.868 0.159 0.000 1.043 180 T HN 0.506 nan 8.240 nan 0.000 0.461 181 L N 2.144 123.565 121.223 0.330 0.000 2.327 181 L HA 0.929 5.268 4.340 -0.001 0.000 0.258 181 L C -0.997 176.000 176.870 0.212 0.000 1.024 181 L CA -0.274 54.723 54.840 0.263 0.000 0.825 181 L CB 2.150 44.361 42.059 0.252 0.000 1.386 181 L HN 0.861 nan 8.230 nan 0.000 0.417 182 S N 0.661 116.515 115.700 0.257 0.000 2.565 182 S HA 0.759 5.229 4.470 -0.001 0.000 0.269 182 S C -1.173 173.684 174.600 0.429 0.000 1.153 182 S CA -0.713 57.650 58.200 0.272 0.000 0.835 182 S CB 1.529 64.847 63.200 0.196 0.000 1.122 182 S HN 0.711 nan 8.310 nan 0.000 0.462 183 S N 0.767 116.723 115.700 0.428 0.000 2.548 183 S HA 0.800 5.269 4.470 -0.001 0.000 0.276 183 S C -0.778 174.126 174.600 0.507 0.000 1.129 183 S CA -0.479 58.028 58.200 0.511 0.000 0.931 183 S CB 1.387 64.918 63.200 0.552 0.000 1.068 183 S HN 1.220 nan 8.310 nan 0.000 0.480 184 S N 2.225 118.139 115.700 0.357 0.000 2.593 184 S HA 0.838 5.308 4.470 -0.001 0.000 0.297 184 S C -0.720 173.751 174.600 -0.215 0.000 1.112 184 S CA -0.807 57.466 58.200 0.122 0.000 1.043 184 S CB 1.706 65.021 63.200 0.193 0.000 1.054 184 S HN 0.844 nan 8.310 nan 0.000 0.516 185 V N 1.628 121.236 119.914 -0.510 0.000 2.569 185 V HA 0.580 4.700 4.120 -0.001 0.000 0.301 185 V C -0.947 174.914 176.094 -0.388 0.000 1.044 185 V CA -0.141 61.748 62.300 -0.685 0.000 0.874 185 V CB 1.891 32.876 31.823 -1.396 0.000 1.002 185 V HN 1.094 nan 8.190 nan 0.000 0.424 186 T N 6.740 121.149 114.554 -0.240 0.000 2.767 186 T HA 0.698 5.047 4.350 -0.001 0.000 0.284 186 T C -0.332 174.290 174.700 -0.131 0.000 0.973 186 T CA -0.216 61.796 62.100 -0.146 0.000 0.996 186 T CB 1.290 70.120 68.868 -0.064 0.000 0.927 186 T HN 1.054 nan 8.240 nan 0.000 0.456 187 V N 0.719 120.576 119.914 -0.095 0.000 3.141 187 V HA 0.733 4.853 4.120 -0.001 0.000 0.312 187 V C 0.119 176.216 176.094 0.005 0.000 1.157 187 V CA -1.091 61.184 62.300 -0.042 0.000 1.041 187 V CB 1.578 33.388 31.823 -0.022 0.000 1.071 187 V HN 0.704 nan 8.190 nan 0.000 0.441 188 T N 1.476 116.044 114.554 0.023 0.000 2.918 188 T HA 0.191 4.540 4.350 -0.001 0.000 0.302 188 T C 1.379 176.119 174.700 0.066 0.000 1.045 188 T CA 0.535 62.656 62.100 0.034 0.000 1.114 188 T CB 1.210 70.093 68.868 0.025 0.000 0.965 188 T HN 0.916 nan 8.240 nan 0.000 0.540 189 S N 1.676 117.415 115.700 0.064 0.000 2.440 189 S HA -0.099 4.370 4.470 -0.001 0.000 0.238 189 S C 1.956 176.598 174.600 0.071 0.000 1.010 189 S CA 1.001 59.251 58.200 0.085 0.000 0.972 189 S CB -0.166 63.072 63.200 0.062 0.000 0.774 189 S HN 0.834 nan 8.310 nan 0.000 0.501 190 S N 0.375 116.104 115.700 0.048 0.000 2.634 190 S HA 0.146 4.616 4.470 -0.001 0.000 0.221 190 S C 1.086 175.709 174.600 0.038 0.000 0.952 190 S CA -0.066 58.152 58.200 0.030 0.000 0.930 190 S CB -0.089 63.122 63.200 0.019 0.000 0.780 190 S HN 0.407 nan 8.310 nan 0.000 0.498 191 T N -0.088 114.510 114.554 0.074 0.000 3.046 191 T HA 0.177 4.526 4.350 -0.001 0.000 0.242 191 T C -0.212 174.573 174.700 0.142 0.000 1.018 191 T CA -0.000 62.154 62.100 0.091 0.000 1.131 191 T CB 0.020 68.946 68.868 0.096 0.000 0.904 191 T HN 0.626 nan 8.240 nan 0.000 0.459 192 W N 2.219 123.519 121.300 0.001 0.000 2.632 192 W HA 0.467 5.126 4.660 -0.001 0.000 0.328 192 W C -2.528 173.996 176.519 0.008 0.000 1.044 192 W CA -2.342 55.008 57.345 0.008 0.000 1.225 192 W CB 1.669 31.132 29.460 0.005 0.000 1.396 192 W HN -0.099 nan 8.180 nan 0.000 0.499 193 P HA -0.138 nan 4.420 nan 0.000 0.222 193 P C 1.597 178.574 177.300 -0.537 0.000 1.153 193 P CA 1.808 64.144 63.100 -1.274 0.000 0.798 193 P CB 0.328 31.381 31.700 -1.078 0.000 0.796 194 S N -0.295 115.239 115.700 -0.277 0.000 2.393 194 S HA -0.237 4.233 4.470 -0.001 0.000 0.234 194 S C 0.926 175.488 174.600 -0.064 0.000 1.064 194 S CA 1.365 59.486 58.200 -0.131 0.000 1.088 194 S CB -1.014 62.141 63.200 -0.075 0.000 0.939 194 S HN 0.380 nan 8.310 nan 0.000 0.448 195 Q N 1.742 121.535 119.800 -0.012 0.000 2.325 195 Q HA 0.436 4.775 4.340 -0.001 0.000 0.262 195 Q C -0.564 175.509 176.000 0.121 0.000 0.968 195 Q CA -0.436 55.398 55.803 0.051 0.000 0.877 195 Q CB 1.594 30.371 28.738 0.066 0.000 1.253 195 Q HN 0.488 nan 8.270 nan 0.000 0.448 196 S N 2.938 118.705 115.700 0.111 0.000 2.549 196 S HA 0.445 4.915 4.470 -0.001 0.000 0.279 196 S C 0.001 174.731 174.600 0.216 0.000 1.321 196 S CA -0.421 57.883 58.200 0.173 0.000 1.054 196 S CB 0.557 63.826 63.200 0.114 0.000 0.899 196 S HN 0.523 nan 8.310 nan 0.000 0.497 197 I N 2.364 123.113 120.570 0.298 0.000 2.465 197 I HA 0.369 4.539 4.170 -0.001 0.000 0.291 197 I C -0.276 176.001 176.117 0.266 0.000 1.014 197 I CA -0.408 61.057 61.300 0.275 0.000 1.093 197 I CB 2.432 40.583 38.000 0.251 0.000 1.267 197 I HN 0.681 nan 8.210 nan 0.000 0.431 198 T N 4.213 118.906 114.554 0.231 0.000 2.887 198 T HA 0.357 4.707 4.350 -0.001 0.000 0.288 198 T C -0.973 173.744 174.700 0.028 0.000 1.021 198 T CA -0.475 61.698 62.100 0.122 0.000 1.000 198 T CB 1.829 70.734 68.868 0.063 0.000 1.034 198 T HN 0.701 nan 8.240 nan 0.000 0.467 199 c N 3.168 121.638 118.600 -0.216 0.000 2.417 199 c HA 0.733 5.302 4.570 -0.001 0.000 0.324 199 c C -0.761 173.100 174.090 -0.380 0.000 1.240 199 c CA -0.746 55.196 56.329 -0.645 0.000 1.632 199 c CB -0.629 41.283 42.510 -0.995 0.000 2.241 199 c HN 0.977 nan 8.230 nan 0.000 0.499 200 N N 3.259 121.734 118.700 -0.374 0.000 2.372 200 N HA 0.668 5.408 4.740 -0.001 0.000 0.285 200 N C -1.430 173.931 175.510 -0.247 0.000 1.008 200 N CA -0.606 52.305 53.050 -0.231 0.000 0.880 200 N CB 2.151 40.543 38.487 -0.158 0.000 1.239 200 N HN 0.562 nan 8.380 nan 0.000 0.484 201 V N 1.175 120.965 119.914 -0.205 0.000 2.588 201 V HA 0.827 4.946 4.120 -0.001 0.000 0.304 201 V C -0.535 175.468 176.094 -0.152 0.000 1.042 201 V CA -0.659 61.518 62.300 -0.205 0.000 0.877 201 V CB 1.428 33.109 31.823 -0.237 0.000 0.996 201 V HN 0.810 nan 8.190 nan 0.000 0.425 202 A N 2.903 125.644 122.820 -0.132 0.000 2.401 202 A HA 0.862 5.181 4.320 -0.001 0.000 0.310 202 A C -1.313 176.252 177.584 -0.033 0.000 1.075 202 A CA -0.513 51.477 52.037 -0.078 0.000 0.746 202 A CB 1.508 20.466 19.000 -0.069 0.000 1.277 202 A HN 0.985 nan 8.150 nan 0.000 0.425 203 H N 2.398 121.392 119.070 -0.127 0.000 3.036 203 H HA 0.435 4.991 4.556 -0.001 0.000 0.295 203 H C -2.434 172.853 175.328 -0.068 0.000 1.124 203 H CA -1.802 54.174 56.048 -0.119 0.000 1.507 203 H CB 1.653 31.345 29.762 -0.117 0.000 1.591 203 H HN 0.314 nan 8.280 nan 0.000 0.510 204 P HA -0.247 nan 4.420 nan 0.000 0.217 204 P C 1.065 178.239 177.300 -0.210 0.000 1.162 204 P CA 2.424 65.425 63.100 -0.166 0.000 0.901 204 P CB 0.117 31.731 31.700 -0.143 0.000 0.793 205 A N -2.056 120.533 122.820 -0.385 0.000 2.272 205 A HA -0.009 4.311 4.320 -0.001 0.000 0.213 205 A C 1.130 178.628 177.584 -0.143 0.000 1.183 205 A CA 1.823 53.690 52.037 -0.283 0.000 0.719 205 A CB -0.611 18.174 19.000 -0.358 0.000 0.771 205 A HN 0.332 nan 8.150 nan 0.000 0.484 206 S N -3.351 112.299 115.700 -0.083 0.000 5.078 206 S HA 0.472 4.942 4.470 -0.001 0.000 0.180 206 S C -0.184 174.429 174.600 0.022 0.000 1.330 206 S CA 0.016 58.234 58.200 0.030 0.000 0.972 206 S CB 0.480 63.772 63.200 0.153 0.000 2.034 206 S HN 0.376 nan 8.310 nan 0.000 0.615 207 S N 0.797 116.523 115.700 0.044 0.000 2.588 207 S HA 0.681 5.150 4.470 -0.001 0.000 0.269 207 S C -1.404 173.196 174.600 0.000 0.000 1.157 207 S CA -0.759 57.448 58.200 0.012 0.000 0.824 207 S CB 1.752 64.955 63.200 0.005 0.000 1.126 207 S HN 0.628 nan 8.310 nan 0.000 0.464 208 T N 2.420 116.961 114.554 -0.021 0.000 2.897 208 T HA 0.470 4.820 4.350 -0.001 0.000 0.294 208 T C -0.377 174.290 174.700 -0.055 0.000 1.004 208 T CA -0.396 61.678 62.100 -0.044 0.000 1.106 208 T CB 0.281 69.123 68.868 -0.044 0.000 0.949 208 T HN 0.375 nan 8.240 nan 0.000 0.520 209 K N 1.237 121.589 120.400 -0.080 0.000 2.375 209 K HA 0.725 5.045 4.320 -0.001 0.000 0.249 209 K C -1.445 175.097 176.600 -0.097 0.000 0.942 209 K CA -0.889 55.346 56.287 -0.086 0.000 0.806 209 K CB 2.488 34.922 32.500 -0.110 0.000 1.227 209 K HN 0.273 nan 8.250 nan 0.000 0.430 210 V N 2.166 122.033 119.914 -0.078 0.000 2.524 210 V HA 0.253 4.372 4.120 -0.001 0.000 0.297 210 V C -1.273 174.787 176.094 -0.056 0.000 1.035 210 V CA -0.711 61.543 62.300 -0.076 0.000 0.867 210 V CB 1.759 33.553 31.823 -0.049 0.000 1.004 210 V HN 0.765 nan 8.190 nan 0.000 0.426 211 D N 4.057 124.417 120.400 -0.067 0.000 2.593 211 D HA 0.300 4.939 4.640 -0.001 0.000 0.251 211 D C -0.796 175.513 176.300 0.016 0.000 1.140 211 D CA -0.535 53.449 54.000 -0.027 0.000 0.855 211 D CB 2.363 43.136 40.800 -0.044 0.000 1.267 211 D HN 0.294 nan 8.370 nan 0.000 0.532 212 K N 2.436 122.872 120.400 0.060 0.000 2.172 212 K HA 0.199 4.519 4.320 -0.001 0.000 0.276 212 K C -0.627 176.066 176.600 0.154 0.000 1.013 212 K CA -0.601 55.754 56.287 0.113 0.000 0.913 212 K CB 0.991 33.558 32.500 0.112 0.000 1.055 212 K HN 0.066 nan 8.250 nan 0.000 0.461 213 K N 4.663 125.192 120.400 0.214 0.000 2.220 213 K HA 0.268 4.588 4.320 -0.001 0.000 0.283 213 K C 0.029 176.866 176.600 0.395 0.000 1.098 213 K CA 0.021 56.449 56.287 0.235 0.000 0.928 213 K CB -0.044 32.528 32.500 0.121 0.000 1.214 213 K HN 0.413 nan 8.250 nan 0.000 0.442 214 I N 0.083 120.838 120.570 0.309 0.000 3.514 214 I HA 0.408 4.578 4.170 -0.001 0.000 0.300 214 I C 0.449 176.799 176.117 0.388 0.000 1.194 214 I CA -0.957 60.524 61.300 0.302 0.000 0.968 214 I CB 0.647 38.738 38.000 0.151 0.000 1.418 214 I HN 0.545 nan 8.210 nan 0.000 0.614 215 E N 0.000 120.335 120.200 0.225 0.000 2.725 215 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 215 E CA 0.000 56.490 56.400 0.150 0.000 0.976 215 E CB 0.000 29.852 29.700 0.253 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440