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 2x2s_1_B DATA FIRST_RESID 2 DATA SEQUENCE GFKGVGTYEI VPYQAPSLNL NAWEGKLEPG AVVRTYTRGD KPSDNAKWQV DATA SEQUENCE ALVAGSGDSA EYLIINVHSG YFLTATKENH IVSTPQISPT DPSARWTIKP DATA SEQUENCE ATTHQYEVFT INNKVSELGQ LTVKDYSTHS GADVLSASAK TADNQKWYFD DATA SEQUENCE AK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 175.106 174.900 0.344 0.000 0.946 2 G CA 0.000 45.298 45.100 0.331 0.000 0.502 3 F N 1.660 121.632 119.950 0.037 0.000 2.472 3 F HA 0.482 5.009 4.527 0.000 0.000 0.364 3 F C 1.384 177.196 175.800 0.019 0.000 1.090 3 F CA -0.584 57.202 58.000 -0.356 0.000 1.188 3 F CB 1.215 39.531 39.000 -1.140 0.000 1.105 3 F HN 0.465 nan 8.300 nan 0.000 0.536 4 K N 4.067 124.193 120.400 -0.456 0.000 2.506 4 K HA 0.616 4.936 4.320 -0.000 0.000 0.204 4 K C 0.724 177.006 176.600 -0.529 0.000 1.045 4 K CA -0.004 56.112 56.287 -0.285 0.000 1.074 4 K CB 0.325 32.781 32.500 -0.074 0.000 0.842 4 K HN 0.826 nan 8.250 nan 0.000 0.514 5 G N 1.235 109.213 108.800 -1.370 0.000 2.545 5 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.240 5 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.240 5 G C -0.110 174.469 174.900 -0.534 0.000 1.172 5 G CA -0.339 44.221 45.100 -0.900 0.000 0.949 5 G HN 0.698 nan 8.290 nan 0.000 0.574 6 V N 0.116 119.959 119.914 -0.120 0.000 2.763 6 V HA 0.621 4.741 4.120 -0.000 0.000 0.306 6 V C 1.051 177.105 176.094 -0.068 0.000 1.059 6 V CA 1.288 63.586 62.300 -0.003 0.000 1.138 6 V CB 0.664 32.523 31.823 0.060 0.000 0.940 6 V HN 2.766 nan 8.190 nan 0.000 0.489 7 G N 2.720 111.474 108.800 -0.077 0.000 2.320 7 G HA2 0.463 4.423 3.960 -0.000 0.000 0.297 7 G HA3 0.463 4.423 3.960 -0.000 0.000 0.297 7 G C -0.839 173.794 174.900 -0.445 0.000 1.344 7 G CA -0.282 44.603 45.100 -0.358 0.000 0.851 7 G HN 0.995 nan 8.290 nan 0.000 0.567 8 T N 0.753 114.985 114.554 -0.536 0.000 2.767 8 T HA 0.701 5.051 4.350 -0.000 0.000 0.284 8 T C -1.228 173.233 174.700 -0.399 0.000 0.973 8 T CA 0.054 61.983 62.100 -0.286 0.000 0.996 8 T CB 0.834 69.621 68.868 -0.135 0.000 0.927 8 T HN 0.412 nan 8.240 nan 0.000 0.456 9 Y N 0.272 120.690 120.300 0.198 0.000 2.581 9 Y HA 0.402 4.952 4.550 -0.000 0.000 0.345 9 Y C 0.343 176.396 175.900 0.254 0.000 1.036 9 Y CA -1.395 56.851 58.100 0.243 0.000 1.042 9 Y CB 1.544 40.236 38.460 0.385 0.000 1.289 9 Y HN 0.534 nan 8.280 nan 0.000 0.471 10 E N 2.337 122.769 120.200 0.387 0.000 2.259 10 E HA 0.407 4.756 4.350 -0.000 0.000 0.281 10 E C -1.014 175.726 176.600 0.233 0.000 1.027 10 E CA -0.256 56.332 56.400 0.313 0.000 0.838 10 E CB 1.144 30.977 29.700 0.221 0.000 1.066 10 E HN 0.393 nan 8.360 nan 0.000 0.401 11 I N 3.637 124.286 120.570 0.132 0.000 2.312 11 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 11 I C -0.655 175.503 176.117 0.068 0.000 1.008 11 I CA -0.733 60.458 61.300 -0.181 0.000 1.226 11 I CB 1.197 38.882 38.000 -0.525 0.000 1.371 11 I HN 0.169 nan 8.210 nan 0.000 0.468 12 V N 8.807 128.820 119.914 0.165 0.000 2.409 12 V HA 0.365 4.485 4.120 -0.000 0.000 0.291 12 V C -2.135 174.118 176.094 0.264 0.000 1.020 12 V CA -1.839 60.619 62.300 0.263 0.000 0.848 12 V CB 1.861 33.832 31.823 0.246 0.000 0.990 12 V HN 0.548 nan 8.190 nan 0.000 0.430 13 P HA 0.043 nan 4.420 nan 0.000 0.271 13 P C 0.135 177.290 177.300 -0.241 0.000 1.216 13 P CA -0.014 62.806 63.100 -0.468 0.000 0.771 13 P CB 0.842 32.239 31.700 -0.505 0.000 0.864 14 Y N 4.009 123.978 120.300 -0.551 0.000 2.207 14 Y HA -0.231 4.319 4.550 -0.000 0.000 0.287 14 Y C 2.069 177.866 175.900 -0.171 0.000 1.156 14 Y CA 1.904 59.743 58.100 -0.435 0.000 1.182 14 Y CB -0.374 37.749 38.460 -0.562 0.000 0.979 14 Y HN 0.373 nan 8.280 nan 0.000 0.521 15 Q N -0.643 119.006 119.800 -0.252 0.000 2.432 15 Q HA 0.227 4.567 4.340 -0.000 0.000 0.205 15 Q C 0.200 176.094 176.000 -0.177 0.000 0.945 15 Q CA 0.576 56.234 55.803 -0.242 0.000 0.924 15 Q CB 0.314 28.991 28.738 -0.101 0.000 1.016 15 Q HN 0.438 nan 8.270 nan 0.000 0.503 16 A N 1.298 124.032 122.820 -0.144 0.000 3.370 16 A HA 0.272 4.592 4.320 -0.000 0.000 0.295 16 A C -2.179 175.373 177.584 -0.053 0.000 1.030 16 A CA -0.991 50.982 52.037 -0.107 0.000 0.883 16 A CB 0.520 19.458 19.000 -0.102 0.000 1.191 16 A HN -0.072 nan 8.150 nan 0.000 0.507 17 P HA -0.122 nan 4.420 nan 0.000 0.230 17 P C 1.222 178.517 177.300 -0.007 0.000 1.158 17 P CA 1.575 64.686 63.100 0.018 0.000 0.769 17 P CB 0.088 31.779 31.700 -0.015 0.000 0.807 18 S N -1.615 114.061 115.700 -0.039 0.000 2.603 18 S HA 0.105 4.575 4.470 -0.000 0.000 0.220 18 S C 0.798 175.385 174.600 -0.022 0.000 0.967 18 S CA -0.156 58.020 58.200 -0.041 0.000 0.920 18 S CB -0.804 62.351 63.200 -0.075 0.000 0.773 18 S HN 0.033 nan 8.310 nan 0.000 0.529 19 L N 1.607 122.834 121.223 0.006 0.000 2.286 19 L HA 0.651 4.991 4.340 -0.000 0.000 0.265 19 L C -0.358 176.584 176.870 0.120 0.000 1.012 19 L CA -1.156 53.716 54.840 0.052 0.000 0.818 19 L CB 1.282 43.372 42.059 0.051 0.000 1.337 19 L HN 0.277 nan 8.230 nan 0.000 0.438 20 N N -0.108 118.702 118.700 0.184 0.000 2.902 20 N HA 0.430 5.170 4.740 -0.000 0.000 0.268 20 N C -1.366 174.320 175.510 0.292 0.000 1.450 20 N CA -0.840 52.351 53.050 0.235 0.000 0.819 20 N CB 0.987 39.609 38.487 0.224 0.000 1.540 20 N HN 0.411 nan 8.380 nan 0.000 0.545 21 L N 0.929 122.323 121.223 0.285 0.000 2.361 21 L HA 0.438 4.778 4.340 -0.000 0.000 0.278 21 L C -0.456 176.717 176.870 0.505 0.000 1.113 21 L CA 0.238 55.231 54.840 0.255 0.000 0.849 21 L CB -0.347 41.626 42.059 -0.143 0.000 1.155 21 L HN 0.747 nan 8.230 nan 0.000 0.452 22 N N 4.260 123.234 118.700 0.456 0.000 2.371 22 N HA 0.443 5.183 4.740 -0.000 0.000 0.291 22 N C -1.296 174.463 175.510 0.416 0.000 1.053 22 N CA -0.439 52.855 53.050 0.408 0.000 0.870 22 N CB 2.085 40.769 38.487 0.328 0.000 1.503 22 N HN 0.690 nan 8.380 nan 0.000 0.485 23 A N 4.316 127.334 122.820 0.330 0.000 2.395 23 A HA 0.113 4.433 4.320 -0.000 0.000 0.286 23 A C 0.167 177.868 177.584 0.194 0.000 1.193 23 A CA -0.644 51.563 52.037 0.284 0.000 0.852 23 A CB -0.230 18.865 19.000 0.158 0.000 1.118 23 A HN 0.711 nan 8.150 nan 0.000 0.524 24 W N 3.022 124.337 121.300 0.025 0.000 2.417 24 W HA 0.079 4.738 4.660 -0.000 0.000 0.332 24 W C 0.207 176.694 176.519 -0.053 0.000 1.413 24 W CA 1.183 58.502 57.345 -0.045 0.000 1.299 24 W CB 0.011 29.462 29.460 -0.014 0.000 1.304 24 W HN 1.065 nan 8.180 nan 0.000 0.565 25 E N 1.846 121.739 120.200 -0.513 0.000 4.153 25 E HA -0.227 4.123 4.350 -0.000 0.000 0.376 25 E C 1.009 177.475 176.600 -0.224 0.000 0.598 25 E CA 0.688 56.864 56.400 -0.373 0.000 1.343 25 E CB -1.728 27.872 29.700 -0.167 0.000 1.793 25 E HN 0.886 nan 8.360 nan 0.000 0.392 26 G N 1.920 110.628 108.800 -0.154 0.000 2.356 26 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.296 26 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.296 26 G C 0.021 174.924 174.900 0.005 0.000 1.022 26 G CA 1.409 46.434 45.100 -0.125 0.000 0.961 26 G HN 0.216 nan 8.290 nan 0.000 0.510 27 K N -1.110 119.343 120.400 0.088 0.000 2.090 27 K HA 0.572 4.892 4.320 -0.000 0.000 0.249 27 K C 1.490 178.194 176.600 0.173 0.000 0.995 27 K CA -0.891 55.475 56.287 0.131 0.000 0.914 27 K CB 1.045 33.590 32.500 0.074 0.000 1.057 27 K HN 0.076 nan 8.250 nan 0.000 0.462 28 L N 0.430 121.715 121.223 0.103 0.000 2.418 28 L HA 0.029 4.368 4.340 -0.000 0.000 0.218 28 L C 1.043 178.000 176.870 0.144 0.000 1.125 28 L CA 0.457 55.311 54.840 0.023 0.000 0.835 28 L CB -0.087 41.935 42.059 -0.062 0.000 0.953 28 L HN 0.665 nan 8.230 nan 0.000 0.454 29 E N 2.246 122.515 120.200 0.116 0.000 2.414 29 E HA 0.052 4.402 4.350 -0.000 0.000 0.263 29 E C -2.044 174.604 176.600 0.080 0.000 1.000 29 E CA -1.735 54.721 56.400 0.094 0.000 0.914 29 E CB 0.705 30.434 29.700 0.048 0.000 0.948 29 E HN -0.040 nan 8.360 nan 0.000 0.444 30 P HA 0.100 nan 4.420 nan 0.000 0.272 30 P C 0.290 177.467 177.300 -0.205 0.000 1.230 30 P CA 0.392 63.212 63.100 -0.467 0.000 0.788 30 P CB 0.774 31.962 31.700 -0.853 0.000 0.949 31 G N -0.390 108.309 108.800 -0.169 0.000 2.163 31 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.213 31 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.213 31 G C 0.364 175.287 174.900 0.039 0.000 0.991 31 G CA -0.023 45.045 45.100 -0.052 0.000 0.653 31 G HN 0.826 nan 8.290 nan 0.000 0.518 32 A N 0.094 122.963 122.820 0.082 0.000 2.531 32 A HA 0.592 4.912 4.320 -0.000 0.000 0.236 32 A C 1.256 178.932 177.584 0.154 0.000 1.062 32 A CA 0.610 52.732 52.037 0.142 0.000 0.760 32 A CB 0.266 19.374 19.000 0.181 0.000 0.995 32 A HN 1.951 nan 8.150 nan 0.000 0.501 33 V N 1.100 121.103 119.914 0.149 0.000 3.083 33 V HA 0.682 4.801 4.120 -0.000 0.000 0.306 33 V C 0.170 176.368 176.094 0.174 0.000 1.077 33 V CA -0.642 61.726 62.300 0.114 0.000 1.073 33 V CB 1.159 32.992 31.823 0.017 0.000 1.081 33 V HN 0.660 nan 8.190 nan 0.000 0.474 34 V N 3.907 123.898 119.914 0.128 0.000 2.495 34 V HA 0.687 4.806 4.120 -0.000 0.000 0.298 34 V C 0.176 176.329 176.094 0.098 0.000 1.031 34 V CA -0.583 61.824 62.300 0.178 0.000 0.871 34 V CB 1.481 33.385 31.823 0.134 0.000 0.988 34 V HN 1.050 nan 8.190 nan 0.000 0.432 35 R N 1.241 121.851 120.500 0.184 0.000 2.855 35 R HA 0.634 4.974 4.340 -0.000 0.000 0.266 35 R C -0.467 175.995 176.300 0.269 0.000 1.034 35 R CA -0.813 55.358 56.100 0.118 0.000 0.944 35 R CB 2.156 32.382 30.300 -0.123 0.000 1.219 35 R HN 0.793 nan 8.270 nan 0.000 0.474 36 T N -1.486 113.212 114.554 0.239 0.000 2.899 36 T HA 0.374 4.723 4.350 -0.000 0.000 0.295 36 T C -0.613 174.360 174.700 0.456 0.000 1.033 36 T CA -0.152 62.125 62.100 0.296 0.000 1.084 36 T CB 0.762 69.746 68.868 0.193 0.000 0.979 36 T HN 0.514 nan 8.240 nan 0.000 0.532 37 Y N -0.255 120.183 120.300 0.230 0.000 2.592 37 Y HA 0.420 4.970 4.550 -0.000 0.000 0.334 37 Y C 0.106 176.082 175.900 0.126 0.000 1.136 37 Y CA -0.873 57.355 58.100 0.214 0.000 1.042 37 Y CB 1.781 40.375 38.460 0.223 0.000 1.325 37 Y HN 1.027 nan 8.280 nan 0.000 0.457 38 T N 3.904 118.234 114.554 -0.373 0.000 2.933 38 T HA 0.103 4.453 4.350 -0.000 0.000 0.306 38 T C 1.265 175.940 174.700 -0.042 0.000 1.045 38 T CA 0.390 62.354 62.100 -0.227 0.000 1.143 38 T CB 0.430 69.105 68.868 -0.323 0.000 1.003 38 T HN 0.815 nan 8.240 nan 0.000 0.540 39 R N 3.038 123.542 120.500 0.008 0.000 2.091 39 R HA 0.074 4.413 4.340 -0.000 0.000 0.238 39 R C 1.555 177.880 176.300 0.041 0.000 1.136 39 R CA 0.815 56.948 56.100 0.055 0.000 0.959 39 R CB -0.777 29.550 30.300 0.045 0.000 0.856 39 R HN 1.013 nan 8.270 nan 0.000 0.437 40 G N 0.734 109.534 108.800 -0.000 0.000 2.855 40 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.352 40 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.352 40 G C -0.340 174.563 174.900 0.005 0.000 1.415 40 G CA -0.056 45.043 45.100 -0.000 0.000 0.871 40 G HN 0.230 nan 8.290 nan 0.000 0.543 41 D N 0.392 120.793 120.400 0.002 0.000 2.269 41 D HA 0.135 4.775 4.640 -0.000 0.000 0.208 41 D C 1.106 177.412 176.300 0.009 0.000 0.963 41 D CA 1.387 55.388 54.000 0.003 0.000 0.864 41 D CB 0.117 40.916 40.800 -0.001 0.000 0.936 41 D HN 0.272 nan 8.370 nan 0.000 0.505 42 K N 0.045 120.452 120.400 0.013 0.000 2.523 42 K HA 0.376 4.696 4.320 -0.000 0.000 0.257 42 K C -2.613 174.000 176.600 0.022 0.000 0.932 42 K CA -1.743 54.554 56.287 0.015 0.000 0.812 42 K CB 2.391 34.894 32.500 0.006 0.000 1.326 42 K HN -0.213 nan 8.250 nan 0.000 0.433 43 P HA 0.202 nan 4.420 nan 0.000 0.279 43 P C -0.619 176.683 177.300 0.003 0.000 1.239 43 P CA -0.514 62.608 63.100 0.035 0.000 0.789 43 P CB 0.973 32.705 31.700 0.052 0.000 0.933 44 S N 0.814 116.509 115.700 -0.008 0.000 2.617 44 S HA 0.142 4.611 4.470 -0.000 0.000 0.269 44 S C 0.732 175.276 174.600 -0.093 0.000 1.292 44 S CA -0.447 57.716 58.200 -0.062 0.000 1.010 44 S CB 0.547 63.695 63.200 -0.087 0.000 0.944 44 S HN 0.308 nan 8.310 nan 0.000 0.536 45 D N 1.292 121.614 120.400 -0.130 0.000 2.219 45 D HA -0.114 4.525 4.640 -0.000 0.000 0.205 45 D C 1.709 177.898 176.300 -0.184 0.000 0.970 45 D CA 1.055 54.981 54.000 -0.123 0.000 0.851 45 D CB -0.370 40.395 40.800 -0.058 0.000 0.943 45 D HN 0.785 nan 8.370 nan 0.000 0.488 46 N N 0.619 119.184 118.700 -0.225 0.000 2.550 46 N HA -0.061 4.678 4.740 -0.000 0.000 0.186 46 N C 0.828 176.175 175.510 -0.272 0.000 1.110 46 N CA 0.559 53.465 53.050 -0.240 0.000 0.912 46 N CB 0.090 38.451 38.487 -0.209 0.000 0.968 46 N HN 0.028 nan 8.380 nan 0.000 0.448 47 A N -0.185 122.526 122.820 -0.182 0.000 2.594 47 A HA 0.281 4.601 4.320 -0.000 0.000 0.287 47 A C 0.112 177.672 177.584 -0.040 0.000 1.227 47 A CA -0.520 51.507 52.037 -0.017 0.000 0.952 47 A CB 0.214 19.285 19.000 0.118 0.000 1.161 47 A HN 0.102 nan 8.150 nan 0.000 0.524 48 K N -0.666 119.559 120.400 -0.292 0.000 2.259 48 K HA 0.566 4.886 4.320 -0.000 0.000 0.249 48 K C -1.823 174.500 176.600 -0.463 0.000 0.942 48 K CA -0.401 55.790 56.287 -0.161 0.000 0.816 48 K CB 1.825 34.284 32.500 -0.069 0.000 1.155 48 K HN 0.354 nan 8.250 nan 0.000 0.428 49 W N 1.331 122.689 121.300 0.097 0.000 2.957 49 W HA 0.239 4.898 4.660 -0.001 0.000 0.336 49 W C -0.489 176.104 176.519 0.125 0.000 1.087 49 W CA -0.626 56.781 57.345 0.103 0.000 1.235 49 W CB 1.671 31.180 29.460 0.081 0.000 1.399 49 W HN 0.389 nan 8.180 nan 0.000 0.480 50 Q N 2.161 122.134 119.800 0.288 0.000 2.322 50 Q HA 0.486 4.826 4.340 -0.000 0.000 0.256 50 Q C -1.019 175.130 176.000 0.249 0.000 0.960 50 Q CA -0.235 55.690 55.803 0.204 0.000 0.934 50 Q CB 1.129 29.940 28.738 0.121 0.000 1.200 50 Q HN 0.399 nan 8.270 nan 0.000 0.435 51 V N 3.787 123.855 119.914 0.257 0.000 2.427 51 V HA 0.622 4.741 4.120 -0.000 0.000 0.268 51 V C -0.114 176.095 176.094 0.191 0.000 1.046 51 V CA -0.068 62.354 62.300 0.204 0.000 0.970 51 V CB 0.509 32.432 31.823 0.166 0.000 1.001 51 V HN 0.844 nan 8.190 nan 0.000 0.476 52 A N 5.859 128.821 122.820 0.237 0.000 2.335 52 A HA 0.740 5.060 4.320 -0.000 0.000 0.304 52 A C -0.884 176.859 177.584 0.264 0.000 1.118 52 A CA -0.636 51.516 52.037 0.193 0.000 0.757 52 A CB 1.144 20.196 19.000 0.085 0.000 1.188 52 A HN 0.792 nan 8.150 nan 0.000 0.460 53 L N 4.094 125.447 121.223 0.217 0.000 2.360 53 L HA 0.430 4.770 4.340 -0.000 0.000 0.276 53 L C 0.943 177.789 176.870 -0.040 0.000 1.121 53 L CA 0.637 55.490 54.840 0.021 0.000 0.845 53 L CB 1.332 43.380 42.059 -0.018 0.000 1.143 53 L HN 0.800 nan 8.230 nan 0.000 0.452 54 V N 1.890 121.745 119.914 -0.099 0.000 3.572 54 V HA 0.774 4.894 4.120 -0.000 0.000 0.260 54 V C 0.476 176.520 176.094 -0.082 0.000 1.324 54 V CA 0.492 62.748 62.300 -0.073 0.000 1.068 54 V CB -0.363 31.422 31.823 -0.065 0.000 0.837 54 V HN 0.918 nan 8.190 nan 0.000 0.450 55 A N -0.923 121.823 122.820 -0.123 0.000 2.604 55 A HA 0.804 5.123 4.320 -0.000 0.000 0.295 55 A C 0.285 177.796 177.584 -0.123 0.000 1.067 55 A CA 0.196 52.173 52.037 -0.099 0.000 0.683 55 A CB 0.773 19.727 19.000 -0.078 0.000 1.281 55 A HN 1.991 nan 8.150 nan 0.000 0.407 56 G N 0.205 108.956 108.800 -0.081 0.000 2.598 56 G HA2 0.433 4.393 3.960 -0.000 0.000 0.244 56 G HA3 0.433 4.393 3.960 -0.000 0.000 0.244 56 G C 0.269 175.126 174.900 -0.072 0.000 1.302 56 G CA 0.414 45.473 45.100 -0.069 0.000 0.903 56 G HN 2.932 nan 8.290 nan 0.000 0.575 57 S N -1.722 113.949 115.700 -0.049 0.000 2.587 57 S HA 0.908 5.378 4.470 -0.000 0.000 0.269 57 S C 0.818 175.430 174.600 0.020 0.000 1.154 57 S CA 0.702 58.890 58.200 -0.021 0.000 0.824 57 S CB 1.311 64.509 63.200 -0.004 0.000 1.118 57 S HN 3.294 nan 8.310 nan 0.000 0.462 58 G N 1.716 110.556 108.800 0.067 0.000 2.642 58 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.231 58 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.231 58 G C -0.020 174.977 174.900 0.161 0.000 1.338 58 G CA 0.573 45.738 45.100 0.109 0.000 0.883 58 G HN 0.829 nan 8.290 nan 0.000 0.570 59 D N 0.308 120.808 120.400 0.166 0.000 2.178 59 D HA -0.048 4.591 4.640 -0.000 0.000 0.201 59 D C 2.734 179.123 176.300 0.148 0.000 0.980 59 D CA 2.093 56.209 54.000 0.192 0.000 0.842 59 D CB -0.284 40.616 40.800 0.166 0.000 0.948 59 D HN 0.731 nan 8.370 nan 0.000 0.472 60 S N -0.553 115.202 115.700 0.092 0.000 2.593 60 S HA 0.316 4.786 4.470 -0.000 0.000 0.217 60 S C 0.986 175.594 174.600 0.014 0.000 0.966 60 S CA -0.147 58.085 58.200 0.054 0.000 0.914 60 S CB -0.041 63.177 63.200 0.030 0.000 0.776 60 S HN 0.210 nan 8.310 nan 0.000 0.523 61 A N 1.525 124.345 122.820 -0.000 0.000 2.507 61 A HA 0.336 4.656 4.320 -0.000 0.000 0.235 61 A C 0.238 177.659 177.584 -0.272 0.000 1.070 61 A CA -0.048 51.887 52.037 -0.170 0.000 0.768 61 A CB 0.080 18.930 19.000 -0.250 0.000 1.011 61 A HN 0.612 nan 8.150 nan 0.000 0.502 62 E N -0.118 119.865 120.200 -0.363 0.000 2.199 62 E HA 0.538 4.888 4.350 -0.000 0.000 0.269 62 E C -1.771 174.620 176.600 -0.347 0.000 0.899 62 E CA -0.161 56.102 56.400 -0.228 0.000 0.772 62 E CB 1.626 31.259 29.700 -0.111 0.000 1.155 62 E HN 0.611 nan 8.360 nan 0.000 0.408 63 Y N 0.907 121.264 120.300 0.095 0.000 2.499 63 Y HA 0.390 4.939 4.550 -0.001 0.000 0.347 63 Y C -0.137 175.843 175.900 0.134 0.000 0.987 63 Y CA -0.962 57.201 58.100 0.104 0.000 1.044 63 Y CB 1.252 39.793 38.460 0.136 0.000 1.245 63 Y HN 0.284 nan 8.280 nan 0.000 0.461 64 L N 3.641 124.995 121.223 0.218 0.000 2.375 64 L HA 0.484 4.824 4.340 -0.000 0.000 0.271 64 L C -0.580 176.416 176.870 0.210 0.000 1.107 64 L CA -0.484 54.435 54.840 0.133 0.000 0.806 64 L CB 0.918 42.849 42.059 -0.215 0.000 1.146 64 L HN 0.518 nan 8.230 nan 0.000 0.447 65 I N 4.057 124.766 120.570 0.232 0.000 2.428 65 I HA 0.342 4.512 4.170 -0.000 0.000 0.279 65 I C -0.456 175.912 176.117 0.419 0.000 1.040 65 I CA -0.147 61.268 61.300 0.191 0.000 1.171 65 I CB 1.038 38.943 38.000 -0.160 0.000 1.312 65 I HN 0.396 nan 8.210 nan 0.000 0.470 66 I N 5.293 126.134 120.570 0.452 0.000 2.336 66 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 66 I C 0.565 176.908 176.117 0.376 0.000 0.991 66 I CA -0.507 61.081 61.300 0.481 0.000 1.227 66 I CB 1.063 39.271 38.000 0.346 0.000 1.366 66 I HN 0.562 nan 8.210 nan 0.000 0.466 67 N N 4.665 123.493 118.700 0.213 0.000 2.483 67 N HA 0.013 4.753 4.740 -0.000 0.000 0.264 67 N C 0.877 176.250 175.510 -0.227 0.000 1.197 67 N CA 0.029 52.850 53.050 -0.382 0.000 0.927 67 N CB 1.589 39.845 38.487 -0.386 0.000 1.065 67 N HN 0.424 nan 8.380 nan 0.000 0.461 68 V N 3.308 123.041 119.914 -0.302 0.000 2.515 68 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 68 V C 1.954 177.991 176.094 -0.096 0.000 1.058 68 V CA 1.633 63.846 62.300 -0.145 0.000 1.064 68 V CB -0.873 30.873 31.823 -0.128 0.000 0.675 68 V HN 0.745 nan 8.190 nan 0.000 0.461 69 H N 0.919 119.857 119.070 -0.220 0.000 2.343 69 H HA -0.078 4.478 4.556 -0.000 0.000 0.303 69 H C 2.408 177.642 175.328 -0.157 0.000 1.068 69 H CA 1.986 57.935 56.048 -0.165 0.000 1.359 69 H CB -0.016 29.650 29.762 -0.160 0.000 1.402 69 H HN 0.506 nan 8.280 nan 0.000 0.515 70 S N -1.577 113.978 115.700 -0.242 0.000 2.492 70 S HA 0.186 4.656 4.470 -0.000 0.000 0.218 70 S C 1.900 176.190 174.600 -0.517 0.000 1.016 70 S CA 0.457 58.446 58.200 -0.352 0.000 0.916 70 S CB 0.061 63.215 63.200 -0.076 0.000 0.791 70 S HN 0.767 nan 8.310 nan 0.000 0.513 71 G N 0.243 108.852 108.800 -0.318 0.000 2.168 71 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 71 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 71 G C -0.130 174.610 174.900 -0.267 0.000 0.977 71 G CA 0.634 45.584 45.100 -0.249 0.000 0.659 71 G HN 0.553 nan 8.290 nan 0.000 0.533 72 Y N -0.477 119.793 120.300 -0.050 0.000 2.316 72 Y HA 0.677 5.227 4.550 -0.000 0.000 0.324 72 Y C 0.704 176.705 175.900 0.168 0.000 1.267 72 Y CA -1.396 56.614 58.100 -0.149 0.000 1.311 72 Y CB 0.434 38.834 38.460 -0.100 0.000 1.267 72 Y HN 0.033 nan 8.280 nan 0.000 0.516 73 F N 1.701 121.873 119.950 0.370 0.000 2.420 73 F HA 0.304 4.831 4.527 -0.000 0.000 0.342 73 F C -0.123 175.888 175.800 0.351 0.000 1.113 73 F CA -1.742 56.458 58.000 0.333 0.000 1.059 73 F CB 0.405 39.569 39.000 0.274 0.000 1.128 73 F HN 0.176 nan 8.300 nan 0.000 0.475 74 L N 3.276 124.831 121.223 0.554 0.000 2.584 74 L HA 0.255 4.595 4.340 -0.000 0.000 0.272 74 L C -0.013 177.202 176.870 0.574 0.000 1.195 74 L CA 1.100 56.164 54.840 0.373 0.000 0.920 74 L CB -0.272 41.743 42.059 -0.074 0.000 1.173 74 L HN 0.694 nan 8.230 nan 0.000 0.489 75 T N 4.604 119.434 114.554 0.460 0.000 2.912 75 T HA 0.727 5.077 4.350 -0.000 0.000 0.299 75 T C -0.677 174.222 174.700 0.332 0.000 1.052 75 T CA -0.289 62.042 62.100 0.385 0.000 0.996 75 T CB 1.624 70.638 68.868 0.243 0.000 1.070 75 T HN 0.783 nan 8.240 nan 0.000 0.465 76 A N 1.576 124.518 122.820 0.204 0.000 2.289 76 A HA 0.600 4.920 4.320 -0.000 0.000 0.298 76 A C 1.238 178.859 177.584 0.061 0.000 1.208 76 A CA -0.359 51.759 52.037 0.136 0.000 0.845 76 A CB 0.250 19.261 19.000 0.019 0.000 1.125 76 A HN 0.960 nan 8.150 nan 0.000 0.517 77 T N -0.736 113.868 114.554 0.083 0.000 2.990 77 T HA 0.320 4.670 4.350 -0.000 0.000 0.249 77 T C 0.427 175.103 174.700 -0.040 0.000 1.039 77 T CA 0.403 62.517 62.100 0.022 0.000 1.036 77 T CB -0.074 68.815 68.868 0.035 0.000 0.994 77 T HN 0.662 nan 8.240 nan 0.000 0.489 78 K N 0.615 121.003 120.400 -0.020 0.000 2.568 78 K HA 0.303 4.623 4.320 -0.000 0.000 0.273 78 K C -1.583 175.036 176.600 0.032 0.000 0.951 78 K CA -0.562 55.687 56.287 -0.065 0.000 0.854 78 K CB 2.009 34.344 32.500 -0.275 0.000 1.424 78 K HN 0.139 nan 8.250 nan 0.000 0.427 79 E N 1.720 121.929 120.200 0.015 0.000 2.414 79 E HA -0.060 4.290 4.350 -0.000 0.000 0.263 79 E C -0.310 176.338 176.600 0.081 0.000 1.000 79 E CA 0.288 56.712 56.400 0.040 0.000 0.914 79 E CB 0.225 29.936 29.700 0.017 0.000 0.948 79 E HN 0.638 nan 8.360 nan 0.000 0.444 80 N N 2.041 120.791 118.700 0.084 0.000 2.714 80 N HA -0.240 4.500 4.740 -0.000 0.000 0.253 80 N C -1.752 173.839 175.510 0.135 0.000 1.024 80 N CA 1.113 54.213 53.050 0.084 0.000 0.726 80 N CB -1.106 37.416 38.487 0.058 0.000 0.908 80 N HN 0.614 nan 8.380 nan 0.000 0.542 81 H N -0.709 118.373 119.070 0.021 0.000 3.012 81 H HA 0.553 5.108 4.556 -0.000 0.000 0.367 81 H C -0.264 175.081 175.328 0.027 0.000 1.211 81 H CA -0.632 55.427 56.048 0.018 0.000 1.139 81 H CB 0.988 30.760 29.762 0.017 0.000 1.838 81 H HN 0.200 nan 8.280 nan 0.000 0.550 82 I N 4.278 124.634 120.570 -0.358 0.000 2.815 82 I HA 0.071 4.241 4.170 -0.000 0.000 0.291 82 I C 0.126 176.263 176.117 0.033 0.000 1.209 82 I CA -0.051 61.151 61.300 -0.163 0.000 1.431 82 I CB 0.214 38.068 38.000 -0.244 0.000 1.351 82 I HN 0.472 nan 8.210 nan 0.000 0.585 83 V N 4.546 124.498 119.914 0.063 0.000 3.170 83 V HA 0.790 4.910 4.120 -0.000 0.000 0.309 83 V C 0.025 176.189 176.094 0.116 0.000 1.071 83 V CA 0.047 62.422 62.300 0.126 0.000 1.063 83 V CB 1.318 33.217 31.823 0.125 0.000 1.123 83 V HN 0.895 nan 8.190 nan 0.000 0.464 84 S N 0.327 116.121 115.700 0.157 0.000 2.656 84 S HA 0.674 5.144 4.470 -0.000 0.000 0.273 84 S C -0.305 174.418 174.600 0.204 0.000 1.168 84 S CA -0.070 58.226 58.200 0.160 0.000 0.817 84 S CB 1.508 64.784 63.200 0.126 0.000 1.146 84 S HN 1.784 nan 8.310 nan 0.000 0.475 85 T N -0.712 113.961 114.554 0.198 0.000 3.390 85 T HA 0.545 4.895 4.350 -0.000 0.000 0.351 85 T C -2.674 172.053 174.700 0.045 0.000 1.759 85 T CA -1.595 60.639 62.100 0.225 0.000 1.561 85 T CB 0.248 69.318 68.868 0.337 0.000 1.011 85 T HN 0.469 nan 8.240 nan 0.000 0.689 86 P HA 0.161 nan 4.420 nan 0.000 0.274 86 P C -0.355 176.745 177.300 -0.334 0.000 1.256 86 P CA -0.470 62.523 63.100 -0.177 0.000 0.795 86 P CB 0.811 32.472 31.700 -0.064 0.000 1.038 87 Q N 0.741 120.249 119.800 -0.486 0.000 2.297 87 Q HA 0.474 4.813 4.340 -0.000 0.000 0.267 87 Q C -0.839 175.082 176.000 -0.132 0.000 1.006 87 Q CA -0.043 55.550 55.803 -0.350 0.000 0.896 87 Q CB 0.012 28.574 28.738 -0.293 0.000 1.186 87 Q HN 0.443 nan 8.270 nan 0.000 0.392 88 I N 1.891 122.414 120.570 -0.079 0.000 2.908 88 I HA 0.204 4.374 4.170 -0.000 0.000 0.300 88 I C -1.019 175.189 176.117 0.152 0.000 1.385 88 I CA -0.550 60.777 61.300 0.046 0.000 1.004 88 I CB 2.387 40.452 38.000 0.108 0.000 1.309 88 I HN 0.677 nan 8.210 nan 0.000 0.449 89 S N 6.221 122.018 115.700 0.162 0.000 2.562 89 S HA 0.307 4.777 4.470 -0.000 0.000 0.281 89 S C -1.575 173.209 174.600 0.307 0.000 1.333 89 S CA -0.834 57.489 58.200 0.205 0.000 1.052 89 S CB 0.901 64.171 63.200 0.117 0.000 0.884 89 S HN 0.542 nan 8.310 nan 0.000 0.506 90 P HA -0.011 nan 4.420 nan 0.000 0.230 90 P C 0.985 178.318 177.300 0.054 0.000 1.158 90 P CA 0.876 64.070 63.100 0.157 0.000 0.769 90 P CB -0.416 31.328 31.700 0.074 0.000 0.807 91 T N -5.221 109.374 114.554 0.069 0.000 3.107 91 T HA 0.039 4.389 4.350 -0.000 0.000 0.249 91 T C 0.691 175.403 174.700 0.019 0.000 1.096 91 T CA -0.240 61.877 62.100 0.028 0.000 1.012 91 T CB -0.495 68.388 68.868 0.025 0.000 0.977 91 T HN -0.068 nan 8.240 nan 0.000 0.527 92 D N 2.883 123.309 120.400 0.044 0.000 2.371 92 D HA 0.143 4.782 4.640 -0.000 0.000 0.256 92 D C -1.670 174.618 176.300 -0.020 0.000 1.193 92 D CA -1.956 52.057 54.000 0.023 0.000 0.881 92 D CB 1.866 42.698 40.800 0.052 0.000 1.143 92 D HN 0.036 nan 8.370 nan 0.000 0.473 93 P HA -0.126 nan 4.420 nan 0.000 0.220 93 P C 1.281 178.473 177.300 -0.180 0.000 1.148 93 P CA 0.903 63.941 63.100 -0.104 0.000 0.803 93 P CB 0.141 31.786 31.700 -0.091 0.000 0.782 94 S N -1.091 114.523 115.700 -0.145 0.000 2.515 94 S HA 0.043 4.513 4.470 -0.000 0.000 0.231 94 S C 1.738 176.195 174.600 -0.238 0.000 0.987 94 S CA 0.772 58.848 58.200 -0.207 0.000 0.936 94 S CB -0.890 62.248 63.200 -0.103 0.000 0.766 94 S HN 0.099 nan 8.310 nan 0.000 0.528 95 A N 0.819 123.573 122.820 -0.110 0.000 2.345 95 A HA 0.421 4.741 4.320 -0.000 0.000 0.225 95 A C 0.792 178.345 177.584 -0.051 0.000 1.243 95 A CA -0.571 51.499 52.037 0.055 0.000 0.875 95 A CB 0.105 19.254 19.000 0.250 0.000 0.929 95 A HN 0.450 nan 8.150 nan 0.000 0.502 96 R N -1.402 118.907 120.500 -0.318 0.000 2.589 96 R HA 0.548 4.888 4.340 -0.000 0.000 0.293 96 R C -1.789 174.243 176.300 -0.447 0.000 0.963 96 R CA -0.361 55.616 56.100 -0.206 0.000 0.905 96 R CB 1.294 31.525 30.300 -0.114 0.000 1.144 96 R HN 0.436 nan 8.270 nan 0.000 0.459 97 W N 0.205 121.533 121.300 0.048 0.000 3.032 97 W HA 0.315 4.975 4.660 -0.001 0.000 0.335 97 W C -0.242 176.347 176.519 0.116 0.000 1.154 97 W CA -0.647 56.729 57.345 0.052 0.000 1.204 97 W CB 1.971 31.443 29.460 0.019 0.000 1.416 97 W HN 0.491 nan 8.180 nan 0.000 0.521 98 T N -0.292 114.450 114.554 0.313 0.000 2.895 98 T HA 0.815 5.164 4.350 -0.000 0.000 0.283 98 T C -0.810 174.029 174.700 0.230 0.000 1.014 98 T CA -0.631 61.630 62.100 0.270 0.000 1.037 98 T CB 1.231 70.194 68.868 0.158 0.000 1.006 98 T HN 0.344 nan 8.240 nan 0.000 0.468 99 I N 2.752 123.435 120.570 0.190 0.000 2.420 99 I HA 0.418 4.588 4.170 -0.000 0.000 0.282 99 I C -0.310 175.839 176.117 0.054 0.000 1.019 99 I CA -0.864 60.401 61.300 -0.060 0.000 1.130 99 I CB 1.313 38.957 38.000 -0.593 0.000 1.262 99 I HN 0.393 nan 8.210 nan 0.000 0.454 100 K N 6.632 127.130 120.400 0.165 0.000 2.378 100 K HA 0.526 4.846 4.320 -0.000 0.000 0.252 100 K C -2.713 173.985 176.600 0.163 0.000 0.931 100 K CA -2.192 54.216 56.287 0.202 0.000 0.794 100 K CB 2.244 34.816 32.500 0.119 0.000 1.181 100 K HN 0.067 nan 8.250 nan 0.000 0.425 101 P HA -0.043 nan 4.420 nan 0.000 0.264 101 P C 0.182 177.337 177.300 -0.241 0.000 1.183 101 P CA 0.295 63.169 63.100 -0.377 0.000 0.763 101 P CB 0.582 32.159 31.700 -0.204 0.000 0.807 102 A N 3.114 125.733 122.820 -0.335 0.000 1.929 102 A HA 0.033 4.352 4.320 -0.000 0.000 0.216 102 A C 0.975 178.444 177.584 -0.192 0.000 1.176 102 A CA 1.774 53.671 52.037 -0.232 0.000 0.628 102 A CB -0.861 17.958 19.000 -0.302 0.000 0.816 102 A HN 0.614 nan 8.150 nan 0.000 0.444 103 T N -3.093 111.335 114.554 -0.209 0.000 2.916 103 T HA 0.533 4.883 4.350 -0.000 0.000 0.292 103 T C -0.041 174.570 174.700 -0.148 0.000 1.064 103 T CA -0.025 61.979 62.100 -0.161 0.000 1.011 103 T CB 1.185 69.962 68.868 -0.151 0.000 1.152 103 T HN 0.396 nan 8.240 nan 0.000 0.510 104 T N -1.185 113.264 114.554 -0.176 0.000 2.868 104 T HA 0.301 4.651 4.350 -0.000 0.000 0.292 104 T C 0.206 174.800 174.700 -0.177 0.000 1.028 104 T CA -0.126 61.832 62.100 -0.236 0.000 1.059 104 T CB -0.459 68.132 68.868 -0.462 0.000 0.991 104 T HN 1.043 nan 8.240 nan 0.000 0.531 105 H N -0.450 118.632 119.070 0.019 0.000 2.903 105 H HA -0.147 4.409 4.556 -0.000 0.000 0.285 105 H C -0.106 175.244 175.328 0.038 0.000 1.231 105 H CA 0.615 56.680 56.048 0.029 0.000 1.135 105 H CB -1.790 27.983 29.762 0.019 0.000 1.328 105 H HN 0.892 nan 8.280 nan 0.000 0.388 106 Q N -1.450 118.434 119.800 0.139 0.000 2.633 106 Q HA 0.495 4.835 4.340 -0.000 0.000 0.289 106 Q C -1.245 174.842 176.000 0.145 0.000 0.940 106 Q CA -1.100 54.773 55.803 0.117 0.000 0.785 106 Q CB 0.937 29.701 28.738 0.043 0.000 1.467 106 Q HN 0.221 nan 8.270 nan 0.000 0.401 107 Y N -0.397 119.909 120.300 0.010 0.000 2.734 107 Y HA 0.423 4.974 4.550 0.000 0.000 0.251 107 Y C -0.379 175.656 175.900 0.224 0.000 1.049 107 Y CA -0.141 58.017 58.100 0.097 0.000 1.103 107 Y CB 0.979 39.581 38.460 0.237 0.000 1.201 107 Y HN 0.904 nan 8.280 nan 0.000 0.618 108 E N -1.042 119.152 120.200 -0.010 0.000 2.391 108 E HA 0.272 4.622 4.350 -0.000 0.000 0.206 108 E C -0.531 176.151 176.600 0.136 0.000 0.851 108 E CA 0.267 56.800 56.400 0.220 0.000 1.059 108 E CB 1.346 31.213 29.700 0.278 0.000 1.065 108 E HN -0.027 nan 8.360 nan 0.000 0.512 109 V N 1.931 121.644 119.914 -0.335 0.000 2.448 109 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 109 V C -0.983 174.679 176.094 -0.721 0.000 1.025 109 V CA -0.595 61.460 62.300 -0.408 0.000 0.859 109 V CB 0.868 32.419 31.823 -0.453 0.000 0.988 109 V HN 0.033 nan 8.190 nan 0.000 0.431 110 F N 1.479 121.333 119.950 -0.160 0.000 2.577 110 F HA 0.674 5.201 4.527 -0.000 0.000 0.318 110 F C 0.596 176.377 175.800 -0.031 0.000 1.065 110 F CA -0.724 57.207 58.000 -0.115 0.000 0.929 110 F CB 2.361 41.296 39.000 -0.109 0.000 1.237 110 F HN 0.513 nan 8.300 nan 0.000 0.468 111 T N -0.218 114.423 114.554 0.145 0.000 2.928 111 T HA 0.769 5.118 4.350 -0.000 0.000 0.284 111 T C -0.597 174.185 174.700 0.135 0.000 1.008 111 T CA -0.608 61.587 62.100 0.159 0.000 1.057 111 T CB 1.236 70.153 68.868 0.083 0.000 1.018 111 T HN 0.441 nan 8.240 nan 0.000 0.493 112 I N 2.944 123.569 120.570 0.091 0.000 2.420 112 I HA 0.334 4.504 4.170 -0.000 0.000 0.282 112 I C -0.352 175.895 176.117 0.216 0.000 1.019 112 I CA -0.838 60.460 61.300 -0.003 0.000 1.130 112 I CB 0.999 38.744 38.000 -0.424 0.000 1.262 112 I HN 0.620 nan 8.210 nan 0.000 0.454 113 N N 5.640 124.536 118.700 0.326 0.000 2.372 113 N HA 0.229 4.969 4.740 -0.000 0.000 0.285 113 N C -0.802 174.858 175.510 0.251 0.000 1.008 113 N CA -0.598 52.619 53.050 0.278 0.000 0.880 113 N CB 2.166 40.742 38.487 0.148 0.000 1.239 113 N HN 0.573 nan 8.380 nan 0.000 0.484 114 N N 1.566 120.279 118.700 0.022 0.000 2.492 114 N HA -0.049 4.691 4.740 -0.000 0.000 0.260 114 N C 0.991 176.336 175.510 -0.276 0.000 1.215 114 N CA 0.192 52.940 53.050 -0.502 0.000 0.923 114 N CB 1.290 39.399 38.487 -0.629 0.000 1.092 114 N HN 0.531 nan 8.380 nan 0.000 0.448 115 K N 1.913 122.111 120.400 -0.336 0.000 2.209 115 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 115 K C 0.002 176.510 176.600 -0.152 0.000 1.048 115 K CA 0.690 56.867 56.287 -0.184 0.000 0.940 115 K CB 0.177 32.573 32.500 -0.173 0.000 0.729 115 K HN 0.349 nan 8.250 nan 0.000 0.451 116 V N 2.974 122.772 119.914 -0.193 0.000 2.370 116 V HA -0.038 4.082 4.120 -0.000 0.000 0.257 116 V C 1.278 177.309 176.094 -0.104 0.000 1.064 116 V CA 0.209 62.431 62.300 -0.131 0.000 0.975 116 V CB 0.784 32.528 31.823 -0.131 0.000 1.067 116 V HN 0.396 nan 8.190 nan 0.000 0.485 117 S N 3.595 119.255 115.700 -0.067 0.000 2.383 117 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 117 S C 1.445 176.026 174.600 -0.032 0.000 1.030 117 S CA 1.113 59.288 58.200 -0.042 0.000 1.002 117 S CB -0.188 62.996 63.200 -0.026 0.000 0.829 117 S HN 0.719 nan 8.310 nan 0.000 0.467 118 E N 1.570 121.750 120.200 -0.034 0.000 2.347 118 E HA 0.125 4.474 4.350 -0.000 0.000 0.196 118 E C 1.893 178.482 176.600 -0.019 0.000 1.008 118 E CA 0.390 56.777 56.400 -0.021 0.000 0.852 118 E CB -0.491 29.196 29.700 -0.021 0.000 0.783 118 E HN 0.589 nan 8.360 nan 0.000 0.505 119 L N -0.378 120.823 121.223 -0.038 0.000 2.395 119 L HA 0.059 4.398 4.340 -0.000 0.000 0.218 119 L C 1.433 178.308 176.870 0.008 0.000 1.130 119 L CA 0.504 55.328 54.840 -0.028 0.000 0.826 119 L CB -0.556 41.456 42.059 -0.079 0.000 0.941 119 L HN 0.194 nan 8.230 nan 0.000 0.451 120 G N 0.048 108.852 108.800 0.006 0.000 2.498 120 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.245 120 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.245 120 G C -0.349 174.616 174.900 0.109 0.000 1.204 120 G CA -0.398 44.730 45.100 0.047 0.000 0.933 120 G HN 0.263 nan 8.290 nan 0.000 0.574 121 Q N -0.829 119.051 119.800 0.133 0.000 2.306 121 Q HA 0.648 4.988 4.340 -0.000 0.000 0.265 121 Q C -0.364 175.758 176.000 0.203 0.000 1.022 121 Q CA -1.044 54.868 55.803 0.183 0.000 0.853 121 Q CB 2.366 31.181 28.738 0.128 0.000 1.327 121 Q HN 0.627 nan 8.270 nan 0.000 0.449 122 L N 1.793 123.130 121.223 0.189 0.000 2.477 122 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 122 L C -0.832 176.235 176.870 0.328 0.000 1.157 122 L CA 1.312 56.200 54.840 0.079 0.000 0.889 122 L CB 0.470 42.279 42.059 -0.416 0.000 1.158 122 L HN 0.557 nan 8.230 nan 0.000 0.473 123 T N 3.832 118.537 114.554 0.251 0.000 2.916 123 T HA 0.419 4.768 4.350 -0.000 0.000 0.298 123 T C -0.807 173.946 174.700 0.089 0.000 1.031 123 T CA -0.534 61.647 62.100 0.134 0.000 0.993 123 T CB 1.686 70.564 68.868 0.018 0.000 1.045 123 T HN 0.198 nan 8.240 nan 0.000 0.454 124 V N 3.601 123.488 119.914 -0.046 0.000 2.408 124 V HA 0.277 4.397 4.120 -0.000 0.000 0.267 124 V C 0.749 176.771 176.094 -0.120 0.000 1.047 124 V CA -0.682 61.579 62.300 -0.064 0.000 0.937 124 V CB 0.807 32.546 31.823 -0.139 0.000 0.999 124 V HN 0.756 nan 8.190 nan 0.000 0.472 125 K N 4.404 124.765 120.400 -0.065 0.000 2.491 125 K HA -0.051 4.269 4.320 -0.000 0.000 0.279 125 K C 0.366 176.937 176.600 -0.050 0.000 1.026 125 K CA 0.361 56.608 56.287 -0.067 0.000 1.070 125 K CB 0.001 32.473 32.500 -0.046 0.000 0.887 125 K HN 0.796 nan 8.250 nan 0.000 0.481 126 D N 3.435 123.813 120.400 -0.037 0.000 2.911 126 D HA -0.244 4.396 4.640 -0.000 0.000 0.227 126 D C -0.611 175.830 176.300 0.235 0.000 1.164 126 D CA 1.443 55.507 54.000 0.106 0.000 0.782 126 D CB -1.605 39.240 40.800 0.075 0.000 1.094 126 D HN 0.814 nan 8.370 nan 0.000 0.425 127 Y N -2.151 118.138 120.300 -0.019 0.000 4.079 127 Y HA -0.322 4.228 4.550 -0.000 0.000 0.223 127 Y C 1.202 177.092 175.900 -0.017 0.000 1.155 127 Y CA 0.817 58.899 58.100 -0.029 0.000 1.805 127 Y CB -2.091 36.354 38.460 -0.025 0.000 1.571 127 Y HN 0.190 nan 8.280 nan 0.000 0.654 128 S N 0.666 116.419 115.700 0.090 0.000 2.563 128 S HA 0.227 4.697 4.470 -0.000 0.000 0.284 128 S C 1.239 175.887 174.600 0.079 0.000 1.331 128 S CA 0.469 58.726 58.200 0.094 0.000 1.047 128 S CB 0.661 63.904 63.200 0.073 0.000 0.859 128 S HN 0.499 nan 8.310 nan 0.000 0.514 129 T N 1.650 116.287 114.554 0.139 0.000 3.182 129 T HA 0.346 4.695 4.350 -0.000 0.000 0.277 129 T C 0.173 174.808 174.700 -0.109 0.000 1.013 129 T CA -0.345 61.773 62.100 0.030 0.000 0.900 129 T CB -0.309 68.560 68.868 0.002 0.000 1.098 129 T HN 0.688 nan 8.240 nan 0.000 0.543 130 H N 0.564 119.637 119.070 0.005 0.000 2.670 130 H HA 0.547 5.103 4.556 -0.000 0.000 0.361 130 H C -0.220 175.129 175.328 0.035 0.000 1.169 130 H CA -0.860 55.195 56.048 0.011 0.000 1.198 130 H CB 2.151 31.919 29.762 0.010 0.000 1.700 130 H HN 0.176 nan 8.280 nan 0.000 0.542 131 S N -0.070 115.699 115.700 0.114 0.000 2.563 131 S HA 0.211 4.681 4.470 -0.000 0.000 0.284 131 S C 1.207 175.940 174.600 0.222 0.000 1.331 131 S CA 0.989 59.270 58.200 0.135 0.000 1.047 131 S CB -0.149 63.058 63.200 0.012 0.000 0.859 131 S HN 0.989 nan 8.310 nan 0.000 0.514 132 G N 1.967 110.958 108.800 0.318 0.000 2.141 132 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.231 132 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.231 132 G C 0.146 175.033 174.900 -0.021 0.000 0.984 132 G CA 0.062 45.283 45.100 0.201 0.000 0.660 132 G HN 1.349 nan 8.290 nan 0.000 0.525 133 A N 0.285 123.130 122.820 0.041 0.000 2.401 133 A HA 0.560 4.880 4.320 -0.000 0.000 0.259 133 A C 0.284 177.839 177.584 -0.048 0.000 1.103 133 A CA -0.045 51.988 52.037 -0.007 0.000 0.789 133 A CB 0.371 19.389 19.000 0.030 0.000 1.035 133 A HN 0.248 nan 8.150 nan 0.000 0.491 134 D N 1.064 121.410 120.400 -0.090 0.000 2.455 134 D HA 0.303 4.943 4.640 -0.000 0.000 0.241 134 D C -0.171 176.109 176.300 -0.033 0.000 1.138 134 D CA 0.455 54.394 54.000 -0.101 0.000 0.877 134 D CB 0.921 41.646 40.800 -0.124 0.000 1.187 134 D HN 0.142 nan 8.370 nan 0.000 0.451 135 V N 3.873 123.782 119.914 -0.008 0.000 2.370 135 V HA 0.300 4.420 4.120 -0.000 0.000 0.279 135 V C 0.418 176.518 176.094 0.010 0.000 1.029 135 V CA -0.652 61.670 62.300 0.037 0.000 0.870 135 V CB 0.789 32.648 31.823 0.059 0.000 0.984 135 V HN 0.287 nan 8.190 nan 0.000 0.451 136 L N 3.708 124.948 121.223 0.029 0.000 2.334 136 L HA 0.632 4.972 4.340 -0.000 0.000 0.270 136 L C 0.437 177.361 176.870 0.091 0.000 1.018 136 L CA -0.591 54.272 54.840 0.038 0.000 0.811 136 L CB 2.099 44.169 42.059 0.019 0.000 1.271 136 L HN 0.683 nan 8.230 nan 0.000 0.443 137 S N 0.595 116.373 115.700 0.130 0.000 2.411 137 S HA 0.766 5.236 4.470 -0.000 0.000 0.294 137 S C -0.351 174.312 174.600 0.105 0.000 1.115 137 S CA -0.636 57.660 58.200 0.160 0.000 1.071 137 S CB 1.197 64.510 63.200 0.189 0.000 0.967 137 S HN 0.728 nan 8.310 nan 0.000 0.488 138 A N 2.483 125.355 122.820 0.087 0.000 2.479 138 A HA 0.825 5.145 4.320 -0.000 0.000 0.296 138 A C 0.142 177.753 177.584 0.045 0.000 1.121 138 A CA -0.891 51.177 52.037 0.053 0.000 0.743 138 A CB 1.169 20.184 19.000 0.025 0.000 1.323 138 A HN 0.910 nan 8.150 nan 0.000 0.415 139 S N 0.287 116.006 115.700 0.032 0.000 2.626 139 S HA 0.319 4.789 4.470 -0.000 0.000 0.303 139 S C 0.619 175.234 174.600 0.026 0.000 1.256 139 S CA 0.199 58.415 58.200 0.026 0.000 1.069 139 S CB -0.366 62.847 63.200 0.022 0.000 0.807 139 S HN 1.834 nan 8.310 nan 0.000 0.500 140 A N 5.083 127.920 122.820 0.028 0.000 2.451 140 A HA 0.362 4.682 4.320 -0.000 0.000 0.266 140 A C 0.846 178.442 177.584 0.019 0.000 1.119 140 A CA -0.207 51.848 52.037 0.030 0.000 0.786 140 A CB 0.174 19.194 19.000 0.033 0.000 1.061 140 A HN 0.985 nan 8.150 nan 0.000 0.503 141 K N 0.747 121.155 120.400 0.014 0.000 2.481 141 K HA 0.120 4.440 4.320 -0.000 0.000 0.210 141 K C -0.149 176.449 176.600 -0.003 0.000 1.161 141 K CA 0.425 56.718 56.287 0.010 0.000 1.023 141 K CB 0.699 33.212 32.500 0.021 0.000 0.971 141 K HN 0.713 nan 8.250 nan 0.000 0.577 142 T N 1.712 116.260 114.554 -0.011 0.000 3.795 142 T HA -0.227 4.123 4.350 -0.000 0.000 0.370 142 T C 0.167 174.837 174.700 -0.051 0.000 0.761 142 T CA 0.658 62.734 62.100 -0.039 0.000 1.923 142 T CB -1.552 67.287 68.868 -0.049 0.000 1.795 142 T HN 0.478 nan 8.240 nan 0.000 0.762 143 A N 0.336 123.139 122.820 -0.029 0.000 2.310 143 A HA 0.478 4.798 4.320 -0.000 0.000 0.260 143 A C 1.406 178.965 177.584 -0.042 0.000 1.112 143 A CA -0.178 51.865 52.037 0.009 0.000 0.804 143 A CB 0.337 19.382 19.000 0.075 0.000 1.081 143 A HN 0.308 nan 8.150 nan 0.000 0.499 144 D N 0.084 120.513 120.400 0.049 0.000 2.269 144 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 144 D C 1.223 177.496 176.300 -0.045 0.000 0.963 144 D CA 1.461 55.481 54.000 0.034 0.000 0.864 144 D CB -0.064 40.863 40.800 0.212 0.000 0.936 144 D HN 0.666 nan 8.370 nan 0.000 0.505 145 N N 0.296 118.918 118.700 -0.130 0.000 2.449 145 N HA -0.089 4.651 4.740 -0.000 0.000 0.191 145 N C 0.503 175.794 175.510 -0.364 0.000 1.161 145 N CA 0.227 53.081 53.050 -0.326 0.000 0.863 145 N CB -0.061 38.102 38.487 -0.541 0.000 0.980 145 N HN 0.224 nan 8.380 nan 0.000 0.458 146 Q N -0.339 119.294 119.800 -0.278 0.000 2.155 146 Q HA 0.266 4.605 4.340 -0.000 0.000 0.220 146 Q C -0.573 175.315 176.000 -0.187 0.000 0.819 146 Q CA -0.097 55.627 55.803 -0.132 0.000 1.032 146 Q CB 0.853 29.573 28.738 -0.030 0.000 1.151 146 Q HN 0.252 nan 8.270 nan 0.000 0.487 147 K N 0.254 120.337 120.400 -0.529 0.000 2.259 147 K HA 0.533 4.853 4.320 -0.000 0.000 0.252 147 K C -1.419 174.690 176.600 -0.818 0.000 0.936 147 K CA -0.410 55.571 56.287 -0.510 0.000 0.810 147 K CB 1.446 33.569 32.500 -0.629 0.000 1.143 147 K HN -0.076 nan 8.250 nan 0.000 0.427 148 W N 1.061 122.175 121.300 -0.309 0.000 3.127 148 W HA 0.352 5.012 4.660 -0.000 0.000 0.330 148 W C -1.020 175.305 176.519 -0.324 0.000 1.187 148 W CA -0.587 56.551 57.345 -0.345 0.000 1.198 148 W CB 0.834 30.037 29.460 -0.428 0.000 1.408 148 W HN 0.390 nan 8.180 nan 0.000 0.529 149 Y N 0.898 121.248 120.300 0.084 0.000 2.419 149 Y HA 0.612 5.162 4.550 -0.000 0.000 0.328 149 Y C -0.365 175.425 175.900 -0.184 0.000 1.162 149 Y CA -1.343 56.812 58.100 0.092 0.000 1.174 149 Y CB 0.930 39.461 38.460 0.119 0.000 1.228 149 Y HN 0.123 nan 8.280 nan 0.000 0.473 150 F N 1.843 121.916 119.950 0.205 0.000 2.382 150 F HA 0.329 4.856 4.527 0.000 0.000 0.361 150 F C -0.531 175.387 175.800 0.197 0.000 1.109 150 F CA -0.944 57.067 58.000 0.018 0.000 1.031 150 F CB 0.829 39.561 39.000 -0.446 0.000 1.234 150 F HN 0.367 nan 8.300 nan 0.000 0.445 151 D N 2.407 123.024 120.400 0.362 0.000 2.168 151 D HA 0.425 5.065 4.640 -0.000 0.000 0.246 151 D C -0.085 176.432 176.300 0.362 0.000 1.050 151 D CA -0.323 53.858 54.000 0.301 0.000 0.857 151 D CB 1.909 42.818 40.800 0.183 0.000 1.169 151 D HN 0.560 nan 8.370 nan 0.000 0.453 152 A N 3.128 126.112 122.820 0.274 0.000 2.566 152 A HA 0.114 4.434 4.320 -0.000 0.000 0.245 152 A C 0.988 178.649 177.584 0.128 0.000 1.056 152 A CA -0.224 51.919 52.037 0.176 0.000 0.757 152 A CB -0.028 19.035 19.000 0.106 0.000 0.979 152 A HN 0.439 nan 8.150 nan 0.000 0.508 153 K N 0.000 120.448 120.400 0.080 0.000 2.780 153 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 153 K CA 0.000 56.331 56.287 0.074 0.000 0.838 153 K CB 0.000 32.510 32.500 0.016 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543