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 3b7m_1_A DATA FIRST_RESID 1 DATA SEQUENCE STVELcGQWD TRTVAGGRYT VSNNVWGAET AQcIEVGLET GNFTITRAEH DATA SEQUENCE DNGNNVAAYP NIQFAIPQPR RVQELSDVRT SWTLTPITTG RWNAAYDIFF DATA SEQUENCE AANPNHVTYS GDAELMIWLN KNGDVMPIGS RVATVELAGA TWEVWYADNG DATA SEQUENCE AMNVISYVRT TPTTSVTELD LKAFIDDAVA RGYIRPEWYL LSVQTGFELF DATA SEQUENCE TGGAGLRSAD FSVTVQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.032 0.000 1.055 1 S CA 0.000 58.216 58.200 0.026 0.000 1.107 1 S CB 0.000 63.213 63.200 0.021 0.000 0.593 2 T N -1.381 113.190 114.554 0.028 0.000 2.906 2 T HA 0.882 5.225 4.350 -0.012 0.000 0.295 2 T C -0.420 174.294 174.700 0.024 0.000 1.075 2 T CA -0.431 61.688 62.100 0.032 0.000 1.005 2 T CB 1.060 69.947 68.868 0.032 0.000 1.136 2 T HN 2.081 nan 8.240 nan 0.000 0.498 3 V N -1.443 118.486 119.914 0.025 0.000 2.888 3 V HA 0.728 4.840 4.120 -0.012 0.000 0.309 3 V C -0.757 175.344 176.094 0.012 0.000 1.114 3 V CA -1.052 61.257 62.300 0.015 0.000 0.940 3 V CB 1.691 33.522 31.823 0.012 0.000 1.021 3 V HN 1.168 nan 8.190 nan 0.000 0.426 4 E N 3.231 123.433 120.200 0.003 0.000 2.156 4 E HA 0.628 4.971 4.350 -0.012 0.000 0.279 4 E C -1.406 175.185 176.600 -0.015 0.000 0.965 4 E CA -0.722 55.675 56.400 -0.004 0.000 0.789 4 E CB 1.527 31.223 29.700 -0.007 0.000 1.098 4 E HN 0.785 nan 8.360 nan 0.000 0.397 5 L N 5.022 126.230 121.223 -0.024 0.000 2.280 5 L HA 0.369 4.701 4.340 -0.012 0.000 0.287 5 L C -0.040 176.804 176.870 -0.043 0.000 1.023 5 L CA -0.791 54.028 54.840 -0.034 0.000 0.819 5 L CB 1.303 43.334 42.059 -0.047 0.000 1.212 5 L HN 0.771 nan 8.230 nan 0.000 0.420 6 c N 1.401 119.974 118.600 -0.045 0.000 3.491 6 c HA 0.243 4.805 4.570 -0.012 0.000 0.298 6 c C 1.371 175.416 174.090 -0.075 0.000 1.424 6 c CA -0.550 55.745 56.329 -0.057 0.000 1.772 6 c CB 0.289 42.768 42.510 -0.053 0.000 2.447 6 c HN 0.927 nan 8.230 nan 0.000 0.670 7 G N 0.329 109.087 108.800 -0.069 0.000 2.432 7 G HA2 0.289 4.242 3.960 -0.012 0.000 0.257 7 G HA3 0.289 4.242 3.960 -0.012 0.000 0.257 7 G C 0.710 175.529 174.900 -0.135 0.000 1.238 7 G CA 0.034 45.077 45.100 -0.095 0.000 0.838 7 G HN 0.506 nan 8.290 nan 0.000 0.547 8 Q N 1.158 120.792 119.800 -0.277 0.000 2.173 8 Q HA -0.131 4.201 4.340 -0.012 0.000 0.208 8 Q C 0.555 176.361 176.000 -0.324 0.000 0.989 8 Q CA 1.664 57.198 55.803 -0.448 0.000 0.872 8 Q CB -0.021 28.173 28.738 -0.907 0.000 0.909 8 Q HN 0.744 nan 8.270 nan 0.000 0.420 9 W N 1.433 122.729 121.300 -0.007 0.000 2.771 9 W HA 0.308 4.962 4.660 -0.010 0.000 0.412 9 W C -0.803 175.696 176.519 -0.033 0.000 0.965 9 W CA -1.021 56.315 57.345 -0.014 0.000 2.045 9 W CB 0.040 29.493 29.460 -0.010 0.000 1.176 9 W HN 0.034 nan 8.180 nan 0.000 0.634 10 D N 1.571 122.033 120.400 0.103 0.000 2.443 10 D HA 0.183 4.815 4.640 -0.012 0.000 0.239 10 D C 0.896 177.205 176.300 0.016 0.000 1.136 10 D CA 1.265 55.291 54.000 0.045 0.000 0.879 10 D CB 1.336 42.135 40.800 -0.002 0.000 1.195 10 D HN -0.106 nan 8.370 nan 0.000 0.443 11 T N -0.254 114.302 114.554 0.004 0.000 2.900 11 T HA 0.749 5.091 4.350 -0.012 0.000 0.303 11 T C -0.433 174.255 174.700 -0.019 0.000 1.142 11 T CA -1.168 60.918 62.100 -0.023 0.000 1.007 11 T CB 2.239 71.096 68.868 -0.018 0.000 1.156 11 T HN 0.130 nan 8.240 nan 0.000 0.490 12 R N 1.413 121.898 120.500 -0.025 0.000 2.604 12 R HA 0.577 4.909 4.340 -0.012 0.000 0.281 12 R C -0.400 175.907 176.300 0.012 0.000 1.020 12 R CA -0.620 55.477 56.100 -0.004 0.000 0.899 12 R CB 1.954 32.254 30.300 -0.000 0.000 1.205 12 R HN 1.085 nan 8.270 nan 0.000 0.450 13 T N -0.920 113.647 114.554 0.022 0.000 2.869 13 T HA 0.551 4.894 4.350 -0.012 0.000 0.295 13 T C 0.681 175.416 174.700 0.059 0.000 0.987 13 T CA -0.518 61.606 62.100 0.041 0.000 1.109 13 T CB 0.894 69.778 68.868 0.026 0.000 0.932 13 T HN 0.377 nan 8.240 nan 0.000 0.518 14 V N -0.988 118.984 119.914 0.097 0.000 3.156 14 V HA 0.897 5.010 4.120 -0.012 0.000 0.310 14 V C 0.497 176.665 176.094 0.124 0.000 1.234 14 V CA -1.070 61.301 62.300 0.118 0.000 1.065 14 V CB 0.716 32.636 31.823 0.161 0.000 1.088 14 V HN 2.141 nan 8.190 nan 0.000 0.451 15 A N 0.272 123.169 122.820 0.128 0.000 2.610 15 A HA 0.261 4.573 4.320 -0.012 0.000 0.299 15 A C 1.845 179.439 177.584 0.016 0.000 1.487 15 A CA 1.295 53.397 52.037 0.109 0.000 0.743 15 A CB -1.819 17.319 19.000 0.231 0.000 1.070 15 A HN 3.218 nan 8.150 nan 0.000 0.439 16 G N -1.613 107.199 108.800 0.020 0.000 2.198 16 G HA2 0.249 4.202 3.960 -0.012 0.000 0.260 16 G HA3 0.249 4.202 3.960 -0.012 0.000 0.260 16 G C 1.226 176.116 174.900 -0.017 0.000 1.025 16 G CA 0.968 46.068 45.100 -0.001 0.000 0.769 16 G HN 3.042 nan 8.290 nan 0.000 0.507 17 G N -1.122 107.673 108.800 -0.008 0.000 2.176 17 G HA2 -0.346 3.607 3.960 -0.012 0.000 0.253 17 G HA3 -0.346 3.607 3.960 -0.012 0.000 0.253 17 G C 1.112 175.991 174.900 -0.036 0.000 0.979 17 G CA 1.250 46.344 45.100 -0.010 0.000 0.641 17 G HN 1.073 nan 8.290 nan 0.000 0.530 18 R N -0.961 119.463 120.500 -0.125 0.000 2.090 18 R HA 0.188 4.521 4.340 -0.012 0.000 0.228 18 R C 0.392 176.553 176.300 -0.231 0.000 1.110 18 R CA 1.253 57.184 56.100 -0.281 0.000 0.973 18 R CB -0.030 29.887 30.300 -0.638 0.000 0.869 18 R HN 0.447 nan 8.270 nan 0.000 0.440 19 Y N -2.061 118.359 120.300 0.200 0.000 2.602 19 Y HA 0.405 4.947 4.550 -0.012 0.000 0.342 19 Y C -0.184 175.772 175.900 0.092 0.000 1.029 19 Y CA -1.071 57.150 58.100 0.201 0.000 1.080 19 Y CB 1.887 40.496 38.460 0.247 0.000 1.284 19 Y HN -0.317 nan 8.280 nan 0.000 0.485 20 T N 1.248 115.936 114.554 0.222 0.000 2.876 20 T HA 0.682 5.024 4.350 -0.012 0.000 0.289 20 T C -1.588 173.110 174.700 -0.003 0.000 1.014 20 T CA -0.536 61.611 62.100 0.078 0.000 0.986 20 T CB 0.846 69.728 68.868 0.024 0.000 1.021 20 T HN 0.388 nan 8.240 nan 0.000 0.458 21 V N 3.995 123.880 119.914 -0.048 0.000 2.417 21 V HA 0.641 4.754 4.120 -0.012 0.000 0.291 21 V C -0.254 175.721 176.094 -0.199 0.000 1.024 21 V CA -0.583 61.616 62.300 -0.170 0.000 0.861 21 V CB 1.851 33.585 31.823 -0.148 0.000 0.985 21 V HN 0.984 nan 8.190 nan 0.000 0.436 22 S N 3.114 118.648 115.700 -0.276 0.000 2.526 22 S HA 0.356 4.818 4.470 -0.012 0.000 0.293 22 S C 0.723 175.183 174.600 -0.234 0.000 1.092 22 S CA -0.612 57.473 58.200 -0.193 0.000 0.980 22 S CB 1.828 64.956 63.200 -0.121 0.000 1.048 22 S HN 0.752 nan 8.310 nan 0.000 0.483 23 N N 2.352 120.971 118.700 -0.134 0.000 2.171 23 N HA -0.058 4.674 4.740 -0.012 0.000 0.184 23 N C 0.403 175.898 175.510 -0.026 0.000 1.021 23 N CA 0.889 53.876 53.050 -0.105 0.000 0.854 23 N CB -0.381 38.067 38.487 -0.066 0.000 0.994 23 N HN 0.868 nan 8.380 nan 0.000 0.426 24 N N -0.687 118.051 118.700 0.064 0.000 2.714 24 N HA -0.172 4.561 4.740 -0.012 0.000 0.253 24 N C -1.299 174.344 175.510 0.222 0.000 1.024 24 N CA -0.152 53.016 53.050 0.197 0.000 0.726 24 N CB -0.783 37.798 38.487 0.156 0.000 0.908 24 N HN -0.071 nan 8.380 nan 0.000 0.542 25 V N 3.613 123.591 119.914 0.108 0.000 2.153 25 V HA 0.052 4.165 4.120 -0.012 0.000 0.250 25 V C 1.425 177.554 176.094 0.058 0.000 1.334 25 V CA -0.089 62.199 62.300 -0.020 0.000 1.249 25 V CB -0.806 30.972 31.823 -0.074 0.000 1.371 25 V HN 0.545 nan 8.190 nan 0.000 0.498 26 W N 2.249 123.577 121.300 0.046 0.000 2.942 26 W HA 0.327 4.980 4.660 -0.012 0.000 0.263 26 W C 0.835 177.385 176.519 0.052 0.000 1.296 26 W CA 0.450 57.867 57.345 0.120 0.000 1.504 26 W CB 0.101 29.625 29.460 0.107 0.000 1.096 26 W HN 0.560 nan 8.180 nan 0.000 0.639 27 G N 0.614 109.027 108.800 -0.644 0.000 3.596 27 G HA2 0.487 4.440 3.960 -0.012 0.000 0.274 27 G HA3 0.487 4.440 3.960 -0.012 0.000 0.274 27 G C -0.089 174.575 174.900 -0.393 0.000 1.007 27 G CA 0.436 45.126 45.100 -0.683 0.000 0.825 27 G HN 0.336 nan 8.290 nan 0.000 0.508 28 A N -0.320 122.338 122.820 -0.270 0.000 2.564 28 A HA 0.717 5.030 4.320 -0.012 0.000 0.291 28 A C -0.345 177.183 177.584 -0.093 0.000 1.102 28 A CA -0.515 51.429 52.037 -0.155 0.000 0.660 28 A CB 0.626 19.534 19.000 -0.153 0.000 1.283 28 A HN 0.011 nan 8.150 nan 0.000 0.430 29 E N 0.297 120.464 120.200 -0.055 0.000 2.603 29 E HA 0.127 4.470 4.350 -0.012 0.000 0.211 29 E C -0.176 176.397 176.600 -0.045 0.000 0.995 29 E CA 0.276 56.635 56.400 -0.068 0.000 0.990 29 E CB 0.619 30.281 29.700 -0.063 0.000 1.036 29 E HN 0.758 nan 8.360 nan 0.000 0.475 30 T N -0.055 114.508 114.554 0.015 0.000 2.918 30 T HA 0.445 4.788 4.350 -0.012 0.000 0.302 30 T C 0.530 175.196 174.700 -0.057 0.000 1.045 30 T CA -0.695 61.405 62.100 0.000 0.000 1.114 30 T CB 1.664 70.569 68.868 0.062 0.000 0.965 30 T HN 0.082 nan 8.240 nan 0.000 0.540 31 A N 1.885 124.617 122.820 -0.147 0.000 2.407 31 A HA 0.518 4.831 4.320 -0.012 0.000 0.248 31 A C 0.236 177.682 177.584 -0.230 0.000 1.082 31 A CA -0.532 51.412 52.037 -0.154 0.000 0.785 31 A CB 0.235 19.157 19.000 -0.131 0.000 1.020 31 A HN 0.952 nan 8.150 nan 0.000 0.489 32 Q N 0.493 120.211 119.800 -0.137 0.000 2.352 32 Q HA 0.519 4.851 4.340 -0.012 0.000 0.270 32 Q C -2.022 173.936 176.000 -0.069 0.000 1.006 32 Q CA -0.606 55.132 55.803 -0.108 0.000 0.880 32 Q CB 1.905 30.651 28.738 0.014 0.000 1.392 32 Q HN 0.830 nan 8.270 nan 0.000 0.401 33 c N 3.963 122.528 118.600 -0.060 0.000 2.563 33 c HA 0.791 5.353 4.570 -0.012 0.000 0.314 33 c C -0.387 173.689 174.090 -0.023 0.000 1.199 33 c CA -0.741 55.562 56.329 -0.044 0.000 1.564 33 c CB 0.632 43.116 42.510 -0.043 0.000 2.173 33 c HN 0.791 nan 8.230 nan 0.000 0.485 34 I N -0.543 120.015 120.570 -0.021 0.000 2.569 34 I HA 0.652 4.815 4.170 -0.012 0.000 0.296 34 I C -0.557 175.577 176.117 0.028 0.000 1.028 34 I CA -0.400 60.911 61.300 0.020 0.000 1.082 34 I CB 1.717 39.697 38.000 -0.034 0.000 1.264 34 I HN 0.705 nan 8.210 nan 0.000 0.429 35 E N 5.001 125.245 120.200 0.074 0.000 2.134 35 E HA 0.528 4.871 4.350 -0.012 0.000 0.278 35 E C -1.557 175.113 176.600 0.116 0.000 0.959 35 E CA -0.689 55.750 56.400 0.065 0.000 0.783 35 E CB 1.824 31.551 29.700 0.046 0.000 1.095 35 E HN 0.615 nan 8.360 nan 0.000 0.399 36 V N 3.574 123.540 119.914 0.087 0.000 2.459 36 V HA 0.465 4.577 4.120 -0.012 0.000 0.295 36 V C 0.573 176.723 176.094 0.094 0.000 1.029 36 V CA -0.791 61.578 62.300 0.116 0.000 0.874 36 V CB 1.722 33.583 31.823 0.062 0.000 0.985 36 V HN 0.793 nan 8.190 nan 0.000 0.438 37 G N 3.327 112.195 108.800 0.113 0.000 2.338 37 G HA2 0.451 4.403 3.960 -0.012 0.000 0.295 37 G HA3 0.451 4.403 3.960 -0.012 0.000 0.295 37 G C 0.588 175.546 174.900 0.096 0.000 1.132 37 G CA -0.400 44.754 45.100 0.091 0.000 0.922 37 G HN 0.763 nan 8.290 nan 0.000 0.427 38 L N 1.591 122.858 121.223 0.074 0.000 2.291 38 L HA -0.002 4.330 4.340 -0.012 0.000 0.214 38 L C 2.597 179.516 176.870 0.081 0.000 1.120 38 L CA 0.949 55.833 54.840 0.072 0.000 0.799 38 L CB 0.032 42.121 42.059 0.051 0.000 0.925 38 L HN 0.620 nan 8.230 nan 0.000 0.446 39 E N 0.048 120.295 120.200 0.080 0.000 2.122 39 E HA -0.131 4.211 4.350 -0.012 0.000 0.190 39 E C 2.047 178.716 176.600 0.114 0.000 0.977 39 E CA 1.649 58.098 56.400 0.082 0.000 0.820 39 E CB 0.081 29.820 29.700 0.064 0.000 0.770 39 E HN 0.393 nan 8.360 nan 0.000 0.462 40 T N -4.074 110.556 114.554 0.126 0.000 3.040 40 T HA 0.294 4.636 4.350 -0.012 0.000 0.252 40 T C 1.710 176.539 174.700 0.215 0.000 1.064 40 T CA 0.536 62.731 62.100 0.159 0.000 1.110 40 T CB 0.160 69.104 68.868 0.126 0.000 0.921 40 T HN 0.342 nan 8.240 nan 0.000 0.480 41 G N 1.942 110.862 108.800 0.199 0.000 2.179 41 G HA2 -0.260 3.692 3.960 -0.012 0.000 0.260 41 G HA3 -0.260 3.692 3.960 -0.012 0.000 0.260 41 G C -0.070 174.981 174.900 0.252 0.000 0.977 41 G CA -0.078 45.157 45.100 0.225 0.000 0.641 41 G HN 0.627 nan 8.290 nan 0.000 0.533 42 N N 0.680 119.496 118.700 0.192 0.000 2.412 42 N HA 0.501 5.233 4.740 -0.012 0.000 0.254 42 N C -0.012 175.625 175.510 0.213 0.000 1.232 42 N CA 0.969 54.103 53.050 0.139 0.000 0.880 42 N CB 0.189 38.724 38.487 0.080 0.000 1.076 42 N HN 0.701 nan 8.380 nan 0.000 0.458 43 F N -2.064 117.931 119.950 0.074 0.000 2.613 43 F HA 0.645 5.165 4.527 -0.011 0.000 0.310 43 F C -0.598 175.229 175.800 0.045 0.000 1.085 43 F CA -0.947 57.083 58.000 0.050 0.000 0.945 43 F CB 1.229 40.251 39.000 0.036 0.000 1.298 43 F HN 0.062 nan 8.300 nan 0.000 0.455 44 T N 3.671 118.340 114.554 0.193 0.000 2.824 44 T HA 0.519 4.861 4.350 -0.012 0.000 0.282 44 T C -0.186 174.588 174.700 0.123 0.000 0.993 44 T CA -0.489 61.645 62.100 0.057 0.000 0.967 44 T CB 1.341 70.206 68.868 -0.005 0.000 0.960 44 T HN 0.588 nan 8.240 nan 0.000 0.441 45 I N 3.731 124.330 120.570 0.049 0.000 2.406 45 I HA 0.102 4.264 4.170 -0.012 0.000 0.293 45 I C 1.817 177.907 176.117 -0.045 0.000 1.101 45 I CA -0.145 61.165 61.300 0.016 0.000 1.334 45 I CB 0.553 38.525 38.000 -0.047 0.000 1.421 45 I HN 0.815 nan 8.210 nan 0.000 0.513 46 T N 2.564 117.102 114.554 -0.026 0.000 3.051 46 T HA 0.115 4.458 4.350 -0.012 0.000 0.255 46 T C 0.760 175.426 174.700 -0.057 0.000 1.085 46 T CA -0.028 62.047 62.100 -0.041 0.000 1.109 46 T CB 0.218 69.070 68.868 -0.026 0.000 0.921 46 T HN 0.548 nan 8.240 nan 0.000 0.488 47 R N 0.234 120.695 120.500 -0.064 0.000 2.548 47 R HA 0.651 4.984 4.340 -0.012 0.000 0.280 47 R C -2.218 174.008 176.300 -0.123 0.000 1.061 47 R CA -0.329 55.718 56.100 -0.089 0.000 0.915 47 R CB 1.870 32.119 30.300 -0.084 0.000 1.210 47 R HN 0.238 nan 8.270 nan 0.000 0.442 48 A N 3.734 126.453 122.820 -0.168 0.000 2.550 48 A HA 0.292 4.604 4.320 -0.012 0.000 0.282 48 A C -0.864 176.527 177.584 -0.322 0.000 1.071 48 A CA -0.664 51.197 52.037 -0.292 0.000 0.838 48 A CB 1.252 20.172 19.000 -0.133 0.000 1.361 48 A HN 0.926 nan 8.150 nan 0.000 0.408 49 E N 1.934 121.849 120.200 -0.475 0.000 2.496 49 E HA 0.088 4.431 4.350 -0.012 0.000 0.200 49 E C -0.485 175.985 176.600 -0.217 0.000 1.016 49 E CA -0.476 55.763 56.400 -0.268 0.000 0.962 49 E CB 0.227 29.814 29.700 -0.189 0.000 1.071 49 E HN 0.760 nan 8.360 nan 0.000 0.457 50 H N 1.012 120.067 119.070 -0.025 0.000 2.790 50 H HA 0.101 4.649 4.556 -0.013 0.000 0.358 50 H C -0.247 175.082 175.328 0.002 0.000 1.103 50 H CA 0.432 56.463 56.048 -0.028 0.000 1.426 50 H CB 0.826 30.564 29.762 -0.039 0.000 1.424 50 H HN 0.053 nan 8.280 nan 0.000 0.599 51 D N 1.618 122.094 120.400 0.128 0.000 3.060 51 D HA 0.116 4.749 4.640 -0.012 0.000 0.326 51 D C -0.281 176.061 176.300 0.070 0.000 1.253 51 D CA -0.327 53.725 54.000 0.086 0.000 0.737 51 D CB -0.088 40.742 40.800 0.049 0.000 1.260 51 D HN 0.465 nan 8.370 nan 0.000 0.542 52 N N -0.877 117.869 118.700 0.077 0.000 2.379 52 N HA 0.460 5.193 4.740 -0.012 0.000 0.260 52 N C 0.914 176.487 175.510 0.105 0.000 1.254 52 N CA -0.274 52.807 53.050 0.052 0.000 0.958 52 N CB 1.226 39.700 38.487 -0.022 0.000 1.208 52 N HN 0.266 nan 8.380 nan 0.000 0.532 53 G N 0.249 109.106 108.800 0.094 0.000 3.199 53 G HA2 -0.074 3.878 3.960 -0.012 0.000 0.184 53 G HA3 -0.074 3.878 3.960 -0.012 0.000 0.184 53 G C 0.664 175.661 174.900 0.162 0.000 1.974 53 G CA 0.317 45.476 45.100 0.099 0.000 0.885 53 G HN 0.456 nan 8.290 nan 0.000 0.575 54 N N 0.981 119.761 118.700 0.133 0.000 2.422 54 N HA 0.044 4.776 4.740 -0.012 0.000 0.181 54 N C 0.171 175.866 175.510 0.308 0.000 1.080 54 N CA -0.029 53.117 53.050 0.160 0.000 0.893 54 N CB 0.025 38.562 38.487 0.085 0.000 0.973 54 N HN 0.489 nan 8.380 nan 0.000 0.456 55 N N -0.160 118.676 118.700 0.227 0.000 2.456 55 N HA 0.120 4.853 4.740 -0.012 0.000 0.296 55 N C -0.432 174.975 175.510 -0.172 0.000 1.102 55 N CA -0.503 52.613 53.050 0.110 0.000 0.924 55 N CB 1.401 39.895 38.487 0.012 0.000 1.186 55 N HN -0.324 nan 8.380 nan 0.000 0.492 56 V N 1.241 120.868 119.914 -0.479 0.000 2.599 56 V HA 0.110 4.222 4.120 -0.012 0.000 0.300 56 V C 1.630 177.169 176.094 -0.925 0.000 1.034 56 V CA 0.341 62.044 62.300 -0.995 0.000 1.115 56 V CB 0.210 31.664 31.823 -0.616 0.000 0.934 56 V HN 0.975 nan 8.190 nan 0.000 0.485 57 A N 4.098 126.409 122.820 -0.848 0.000 1.903 57 A HA 0.649 4.962 4.320 -0.012 0.000 0.213 57 A C 0.998 178.021 177.584 -0.935 0.000 1.185 57 A CA 1.076 52.633 52.037 -0.799 0.000 0.628 57 A CB 0.054 18.617 19.000 -0.729 0.000 0.830 57 A HN 1.352 nan 8.150 nan 0.000 0.446 58 A N -2.590 119.764 122.820 -0.777 0.000 2.612 58 A HA 0.554 4.867 4.320 -0.012 0.000 0.293 58 A C -1.622 175.951 177.584 -0.018 0.000 1.075 58 A CA -0.293 51.483 52.037 -0.435 0.000 0.680 58 A CB 0.547 19.309 19.000 -0.397 0.000 1.279 58 A HN 0.900 nan 8.150 nan 0.000 0.411 59 Y N 2.101 122.451 120.300 0.084 0.000 2.513 59 Y HA 0.441 4.984 4.550 -0.012 0.000 0.341 59 Y C -2.824 173.135 175.900 0.098 0.000 1.075 59 Y CA -2.721 55.468 58.100 0.148 0.000 1.190 59 Y CB 1.409 40.031 38.460 0.269 0.000 1.111 59 Y HN 0.461 nan 8.280 nan 0.000 0.644 60 P HA 0.174 nan 4.420 nan 0.000 0.271 60 P C -1.052 175.986 177.300 -0.436 0.000 1.216 60 P CA 0.355 63.321 63.100 -0.223 0.000 0.771 60 P CB 1.302 32.942 31.700 -0.099 0.000 0.864 61 N N 1.783 120.121 118.700 -0.603 0.000 2.823 61 N HA 0.539 5.272 4.740 -0.012 0.000 0.251 61 N C -1.688 173.525 175.510 -0.494 0.000 1.392 61 N CA -1.029 51.647 53.050 -0.623 0.000 0.864 61 N CB 1.224 39.140 38.487 -0.952 0.000 1.481 61 N HN 0.300 nan 8.380 nan 0.000 0.508 62 I N 0.058 120.336 120.570 -0.487 0.000 2.441 62 I HA 0.389 4.552 4.170 -0.012 0.000 0.295 62 I C -1.067 174.700 176.117 -0.583 0.000 0.994 62 I CA -0.494 60.507 61.300 -0.499 0.000 1.144 62 I CB 1.435 39.094 38.000 -0.569 0.000 1.314 62 I HN 0.688 nan 8.210 nan 0.000 0.445 63 Q N 6.530 126.195 119.800 -0.224 0.000 2.356 63 Q HA 0.338 4.671 4.340 -0.012 0.000 0.270 63 Q C -2.055 174.142 176.000 0.328 0.000 1.058 63 Q CA -0.780 55.016 55.803 -0.013 0.000 0.802 63 Q CB 2.347 31.075 28.738 -0.017 0.000 1.303 63 Q HN 0.662 nan 8.270 nan 0.000 0.444 64 F N 2.910 123.035 119.950 0.292 0.000 2.361 64 F HA 0.660 5.180 4.527 -0.011 0.000 0.364 64 F C -0.871 175.042 175.800 0.188 0.000 1.117 64 F CA -0.752 57.480 58.000 0.386 0.000 1.071 64 F CB 1.047 40.350 39.000 0.505 0.000 1.188 64 F HN 0.612 nan 8.300 nan 0.000 0.464 65 A N 7.191 129.793 122.820 -0.362 0.000 2.328 65 A HA 0.533 4.846 4.320 -0.012 0.000 0.284 65 A C -0.219 176.886 177.584 -0.798 0.000 1.160 65 A CA -0.710 51.081 52.037 -0.410 0.000 0.818 65 A CB -0.020 18.839 19.000 -0.234 0.000 1.087 65 A HN 0.616 nan 8.150 nan 0.000 0.504 66 I N 4.339 124.588 120.570 -0.535 0.000 2.668 66 I HA 0.044 4.207 4.170 -0.012 0.000 0.285 66 I C -1.266 174.685 176.117 -0.277 0.000 1.168 66 I CA -1.267 59.782 61.300 -0.419 0.000 1.424 66 I CB 0.213 38.143 38.000 -0.117 0.000 1.377 66 I HN 0.509 nan 8.210 nan 0.000 0.560 67 P HA -0.047 nan 4.420 nan 0.000 0.216 67 P C -0.006 177.264 177.300 -0.050 0.000 1.153 67 P CA 1.143 64.179 63.100 -0.107 0.000 0.844 67 P CB 0.393 32.079 31.700 -0.024 0.000 0.787 68 Q N -0.623 119.171 119.800 -0.010 0.000 2.365 68 Q HA 0.407 4.740 4.340 -0.012 0.000 0.269 68 Q C -2.602 173.427 176.000 0.048 0.000 1.061 68 Q CA -2.469 53.343 55.803 0.015 0.000 0.816 68 Q CB 1.449 30.207 28.738 0.034 0.000 1.325 68 Q HN -0.045 nan 8.270 nan 0.000 0.446 69 P HA 0.039 nan 4.420 nan 0.000 0.262 69 P C -1.026 176.435 177.300 0.268 0.000 1.182 69 P CA 0.304 63.493 63.100 0.147 0.000 0.761 69 P CB 0.459 32.208 31.700 0.081 0.000 0.795 70 R N 2.172 122.879 120.500 0.344 0.000 2.510 70 R HA 0.310 4.643 4.340 -0.012 0.000 0.287 70 R C -0.314 176.066 176.300 0.133 0.000 1.084 70 R CA -0.645 55.581 56.100 0.211 0.000 0.934 70 R CB 1.370 31.755 30.300 0.141 0.000 1.201 70 R HN 0.385 nan 8.270 nan 0.000 0.431 71 R N 2.016 122.467 120.500 -0.082 0.000 2.594 71 R HA 0.092 4.424 4.340 -0.012 0.000 0.272 71 R C 1.057 177.356 176.300 -0.002 0.000 1.074 71 R CA -0.324 55.651 56.100 -0.208 0.000 1.105 71 R CB 0.883 30.995 30.300 -0.314 0.000 1.008 71 R HN 0.389 nan 8.270 nan 0.000 0.472 72 V N 2.573 122.527 119.914 0.065 0.000 2.324 72 V HA -0.327 3.785 4.120 -0.012 0.000 0.250 72 V C 2.471 178.585 176.094 0.034 0.000 1.060 72 V CA 2.273 64.639 62.300 0.111 0.000 1.042 72 V CB -0.710 31.180 31.823 0.111 0.000 0.650 72 V HN 0.839 nan 8.190 nan 0.000 0.450 73 Q N 0.018 119.809 119.800 -0.015 0.000 2.364 73 Q HA -0.218 4.115 4.340 -0.012 0.000 0.209 73 Q C 1.606 177.600 176.000 -0.011 0.000 0.977 73 Q CA 1.842 57.629 55.803 -0.027 0.000 0.885 73 Q CB -0.333 28.376 28.738 -0.048 0.000 0.941 73 Q HN 0.701 nan 8.270 nan 0.000 0.464 74 E N 0.553 120.753 120.200 -0.000 0.000 2.474 74 E HA 0.162 4.505 4.350 -0.012 0.000 0.194 74 E C -0.094 176.525 176.600 0.032 0.000 1.041 74 E CA -0.252 56.156 56.400 0.013 0.000 0.874 74 E CB 0.340 30.050 29.700 0.016 0.000 0.914 74 E HN 0.356 nan 8.360 nan 0.000 0.498 75 L N 1.142 122.392 121.223 0.044 0.000 2.397 75 L HA 0.063 4.396 4.340 -0.012 0.000 0.271 75 L C 1.383 178.276 176.870 0.038 0.000 1.148 75 L CA -0.147 54.727 54.840 0.056 0.000 0.825 75 L CB 1.180 43.288 42.059 0.082 0.000 1.117 75 L HN 0.050 nan 8.230 nan 0.000 0.456 76 S N -0.647 115.075 115.700 0.037 0.000 2.599 76 S HA 0.154 4.617 4.470 -0.012 0.000 0.236 76 S C 0.020 174.635 174.600 0.024 0.000 1.077 76 S CA -0.253 57.961 58.200 0.024 0.000 0.906 76 S CB 0.421 63.633 63.200 0.020 0.000 0.804 76 S HN 0.677 nan 8.310 nan 0.000 0.497 77 D N 0.272 120.692 120.400 0.032 0.000 2.970 77 D HA 0.544 5.177 4.640 -0.012 0.000 0.230 77 D C -1.815 174.507 176.300 0.037 0.000 1.276 77 D CA -0.341 53.675 54.000 0.027 0.000 0.910 77 D CB 2.302 43.113 40.800 0.018 0.000 1.590 77 D HN 0.066 nan 8.370 nan 0.000 0.551 78 V N 4.823 124.759 119.914 0.036 0.000 2.443 78 V HA 0.630 4.742 4.120 -0.012 0.000 0.293 78 V C -0.167 175.933 176.094 0.011 0.000 1.021 78 V CA -0.764 61.558 62.300 0.038 0.000 0.848 78 V CB 1.427 33.290 31.823 0.066 0.000 0.998 78 V HN 0.437 nan 8.190 nan 0.000 0.424 79 R N 1.980 122.471 120.500 -0.015 0.000 2.807 79 R HA 0.852 5.185 4.340 -0.012 0.000 0.276 79 R C -0.700 175.555 176.300 -0.074 0.000 0.979 79 R CA -0.636 55.444 56.100 -0.033 0.000 0.928 79 R CB 2.393 32.677 30.300 -0.026 0.000 1.191 79 R HN 0.672 nan 8.270 nan 0.000 0.471 80 T N -0.198 114.313 114.554 -0.072 0.000 2.932 80 T HA 0.474 4.817 4.350 -0.012 0.000 0.318 80 T C -1.283 173.418 174.700 0.002 0.000 1.265 80 T CA -0.313 61.731 62.100 -0.092 0.000 1.036 80 T CB 1.329 70.155 68.868 -0.070 0.000 1.209 80 T HN 0.493 nan 8.240 nan 0.000 0.484 81 S N 2.071 117.772 115.700 0.001 0.000 2.566 81 S HA 0.890 5.353 4.470 -0.012 0.000 0.298 81 S C -1.817 172.975 174.600 0.319 0.000 1.083 81 S CA -0.756 57.525 58.200 0.135 0.000 0.978 81 S CB 1.630 64.872 63.200 0.071 0.000 1.073 81 S HN 0.719 nan 8.310 nan 0.000 0.491 82 W N 1.061 122.443 121.300 0.137 0.000 3.645 82 W HA 0.499 5.152 4.660 -0.011 0.000 0.285 82 W C -1.790 174.796 176.519 0.112 0.000 1.266 82 W CA -0.247 57.197 57.345 0.165 0.000 1.212 82 W CB 0.904 30.519 29.460 0.258 0.000 1.306 82 W HN 0.542 nan 8.180 nan 0.000 0.552 83 T N 5.788 120.127 114.554 -0.358 0.000 2.841 83 T HA 0.652 4.995 4.350 -0.012 0.000 0.285 83 T C -0.571 173.617 174.700 -0.854 0.000 0.991 83 T CA -0.605 61.215 62.100 -0.467 0.000 0.966 83 T CB 0.848 69.600 68.868 -0.193 0.000 0.962 83 T HN 0.516 nan 8.240 nan 0.000 0.438 84 L N 0.500 121.237 121.223 -0.810 0.000 2.322 84 L HA 0.976 5.308 4.340 -0.012 0.000 0.269 84 L C -0.372 176.329 176.870 -0.282 0.000 1.012 84 L CA -0.645 53.818 54.840 -0.628 0.000 0.815 84 L CB 1.625 43.280 42.059 -0.673 0.000 1.295 84 L HN 0.398 nan 8.230 nan 0.000 0.438 85 T N 1.936 116.362 114.554 -0.213 0.000 2.809 85 T HA 0.508 4.851 4.350 -0.012 0.000 0.296 85 T C -2.592 171.973 174.700 -0.225 0.000 1.015 85 T CA -0.926 61.066 62.100 -0.179 0.000 0.954 85 T CB 1.187 69.950 68.868 -0.175 0.000 0.950 85 T HN 0.562 nan 8.240 nan 0.000 0.450 86 P HA 0.521 nan 4.420 nan 0.000 0.276 86 P C -0.419 176.811 177.300 -0.117 0.000 1.261 86 P CA -0.747 62.289 63.100 -0.107 0.000 0.800 86 P CB 0.879 32.711 31.700 0.220 0.000 1.066 87 I N -3.047 117.476 120.570 -0.077 0.000 3.023 87 I HA 0.512 4.675 4.170 -0.012 0.000 0.312 87 I C 0.980 177.239 176.117 0.237 0.000 1.056 87 I CA -0.829 60.480 61.300 0.016 0.000 1.033 87 I CB 1.684 39.620 38.000 -0.107 0.000 1.233 87 I HN 0.259 nan 8.210 nan 0.000 0.462 88 T N -1.990 112.654 114.554 0.149 0.000 3.107 88 T HA 0.152 4.495 4.350 -0.012 0.000 0.249 88 T C 0.721 175.513 174.700 0.153 0.000 1.096 88 T CA 0.483 62.669 62.100 0.143 0.000 1.012 88 T CB -0.742 68.170 68.868 0.074 0.000 0.977 88 T HN 0.888 nan 8.240 nan 0.000 0.527 89 T N -1.997 112.678 114.554 0.203 0.000 2.926 89 T HA 0.711 5.054 4.350 -0.012 0.000 0.289 89 T C 0.476 175.357 174.700 0.302 0.000 1.054 89 T CA -0.225 61.980 62.100 0.176 0.000 1.015 89 T CB 1.542 70.471 68.868 0.102 0.000 1.167 89 T HN 1.108 nan 8.240 nan 0.000 0.526 90 G N 0.697 109.620 108.800 0.206 0.000 2.728 90 G HA2 -0.012 3.941 3.960 -0.012 0.000 0.294 90 G HA3 -0.012 3.941 3.960 -0.012 0.000 0.294 90 G C -1.032 173.975 174.900 0.178 0.000 1.342 90 G CA -0.860 44.394 45.100 0.256 0.000 0.866 90 G HN 0.904 nan 8.290 nan 0.000 0.534 91 R N 0.389 121.018 120.500 0.215 0.000 2.451 91 R HA 0.591 4.923 4.340 -0.012 0.000 0.307 91 R C -0.140 176.334 176.300 0.289 0.000 0.965 91 R CA -0.504 55.622 56.100 0.044 0.000 0.865 91 R CB 1.475 31.776 30.300 0.002 0.000 1.174 91 R HN 0.844 nan 8.270 nan 0.000 0.455 92 W N 2.293 123.688 121.300 0.159 0.000 3.059 92 W HA 0.323 4.975 4.660 -0.012 0.000 0.329 92 W C -1.731 174.876 176.519 0.147 0.000 1.246 92 W CA -0.925 56.568 57.345 0.246 0.000 1.190 92 W CB 0.732 30.299 29.460 0.179 0.000 1.423 92 W HN 0.563 nan 8.180 nan 0.000 0.571 93 N N 0.773 119.749 118.700 0.460 0.000 2.469 93 N HA 0.761 5.494 4.740 -0.012 0.000 0.286 93 N C -1.582 174.280 175.510 0.586 0.000 1.275 93 N CA -0.868 52.325 53.050 0.239 0.000 0.790 93 N CB 2.609 40.780 38.487 -0.527 0.000 1.446 93 N HN 0.626 nan 8.380 nan 0.000 0.501 94 A N 0.224 123.344 122.820 0.501 0.000 2.285 94 A HA 0.761 5.074 4.320 -0.012 0.000 0.310 94 A C -0.907 176.838 177.584 0.268 0.000 1.266 94 A CA -0.588 51.736 52.037 0.478 0.000 0.832 94 A CB 0.458 19.836 19.000 0.630 0.000 1.163 94 A HN 0.902 nan 8.150 nan 0.000 0.499 95 A N 2.292 125.163 122.820 0.085 0.000 2.459 95 A HA 0.660 4.972 4.320 -0.012 0.000 0.296 95 A C -1.248 176.316 177.584 -0.034 0.000 1.039 95 A CA -0.501 51.550 52.037 0.024 0.000 0.698 95 A CB 0.597 19.396 19.000 -0.334 0.000 1.261 95 A HN 0.674 nan 8.150 nan 0.000 0.405 96 Y N 0.983 121.275 120.300 -0.013 0.000 2.397 96 Y HA 0.385 4.927 4.550 -0.012 0.000 0.335 96 Y C 0.442 176.328 175.900 -0.023 0.000 1.213 96 Y CA 1.082 59.147 58.100 -0.058 0.000 1.391 96 Y CB 0.840 39.256 38.460 -0.073 0.000 1.293 96 Y HN 0.655 nan 8.280 nan 0.000 0.557 97 D N 2.822 123.292 120.400 0.115 0.000 2.788 97 D HA 0.423 5.056 4.640 -0.012 0.000 0.247 97 D C -1.279 174.955 176.300 -0.110 0.000 1.236 97 D CA -0.325 53.641 54.000 -0.056 0.000 0.898 97 D CB 0.847 41.621 40.800 -0.043 0.000 1.401 97 D HN 0.383 nan 8.370 nan 0.000 0.549 98 I N 3.212 123.634 120.570 -0.245 0.000 2.436 98 I HA 0.406 4.569 4.170 -0.012 0.000 0.289 98 I C -0.630 175.204 176.117 -0.472 0.000 1.010 98 I CA -0.857 60.306 61.300 -0.228 0.000 1.098 98 I CB 1.379 39.330 38.000 -0.082 0.000 1.266 98 I HN 0.157 nan 8.210 nan 0.000 0.434 99 F N 5.515 125.321 119.950 -0.240 0.000 2.436 99 F HA 0.586 5.107 4.527 -0.010 0.000 0.340 99 F C -0.390 175.177 175.800 -0.388 0.000 1.113 99 F CA -0.454 57.437 58.000 -0.181 0.000 1.022 99 F CB 1.337 40.276 39.000 -0.102 0.000 1.128 99 F HN 0.156 nan 8.300 nan 0.000 0.466 100 F N 1.816 121.924 119.950 0.264 0.000 2.532 100 F HA 0.806 5.326 4.527 -0.011 0.000 0.321 100 F C -0.109 175.730 175.800 0.065 0.000 1.089 100 F CA -1.003 57.132 58.000 0.226 0.000 0.926 100 F CB 1.905 41.115 39.000 0.350 0.000 1.168 100 F HN 0.506 nan 8.300 nan 0.000 0.459 101 A N 0.782 123.716 122.820 0.191 0.000 2.486 101 A HA 0.745 5.058 4.320 -0.012 0.000 0.300 101 A C 0.239 177.771 177.584 -0.087 0.000 1.048 101 A CA -0.134 51.846 52.037 -0.095 0.000 0.696 101 A CB 1.282 20.248 19.000 -0.057 0.000 1.278 101 A HN 0.961 nan 8.150 nan 0.000 0.405 102 A N 1.271 123.831 122.820 -0.434 0.000 1.933 102 A HA 0.017 4.330 4.320 -0.012 0.000 0.218 102 A C 0.894 178.579 177.584 0.169 0.000 1.175 102 A CA 1.872 53.836 52.037 -0.122 0.000 0.628 102 A CB -0.241 18.658 19.000 -0.169 0.000 0.814 102 A HN 0.739 nan 8.150 nan 0.000 0.444 103 N N -1.087 117.627 118.700 0.024 0.000 2.531 103 N HA 0.362 5.095 4.740 -0.012 0.000 0.268 103 N C -2.673 172.777 175.510 -0.100 0.000 1.023 103 N CA -2.063 50.983 53.050 -0.006 0.000 0.896 103 N CB 1.656 40.160 38.487 0.028 0.000 1.233 103 N HN -0.147 nan 8.380 nan 0.000 0.512 104 P HA 0.035 nan 4.420 nan 0.000 0.228 104 P C 0.314 177.514 177.300 -0.166 0.000 1.151 104 P CA 1.004 63.950 63.100 -0.257 0.000 0.770 104 P CB 0.373 31.812 31.700 -0.436 0.000 0.786 105 N N -2.019 116.613 118.700 -0.113 0.000 2.205 105 N HA -0.002 4.731 4.740 -0.012 0.000 0.201 105 N C -0.233 175.292 175.510 0.026 0.000 1.128 105 N CA -0.007 53.010 53.050 -0.055 0.000 0.867 105 N CB 0.368 38.832 38.487 -0.038 0.000 0.996 105 N HN -0.017 nan 8.380 nan 0.000 0.503 106 H N -0.679 118.340 119.070 -0.085 0.000 3.140 106 H HA 0.072 4.620 4.556 -0.012 0.000 0.336 106 H C -1.273 174.014 175.328 -0.069 0.000 1.142 106 H CA -0.584 55.423 56.048 -0.067 0.000 1.308 106 H CB 0.945 30.680 29.762 -0.045 0.000 1.970 106 H HN -0.205 nan 8.280 nan 0.000 0.521 107 V N 4.153 124.017 119.914 -0.083 0.000 2.720 107 V HA 0.056 4.168 4.120 -0.012 0.000 0.307 107 V C -0.275 175.904 176.094 0.141 0.000 1.071 107 V CA 1.129 63.427 62.300 -0.003 0.000 1.199 107 V CB 0.607 32.389 31.823 -0.068 0.000 0.900 107 V HN 0.801 nan 8.190 nan 0.000 0.494 108 T N 7.195 121.769 114.554 0.034 0.000 2.864 108 T HA 0.269 4.612 4.350 -0.012 0.000 0.299 108 T C -0.754 173.971 174.700 0.041 0.000 1.011 108 T CA -0.134 61.994 62.100 0.047 0.000 0.975 108 T CB 0.656 69.511 68.868 -0.021 0.000 0.962 108 T HN 0.579 nan 8.240 nan 0.000 0.448 109 Y N 3.239 123.543 120.300 0.006 0.000 2.721 109 Y HA 0.182 4.725 4.550 -0.013 0.000 0.329 109 Y C 1.448 177.364 175.900 0.027 0.000 1.211 109 Y CA 1.408 59.515 58.100 0.012 0.000 1.512 109 Y CB 0.239 38.714 38.460 0.025 0.000 1.249 109 Y HN 0.935 nan 8.280 nan 0.000 0.549 110 S N 2.461 117.969 115.700 -0.319 0.000 3.127 110 S HA -0.219 4.244 4.470 -0.012 0.000 0.281 110 S C 0.772 175.393 174.600 0.035 0.000 1.293 110 S CA 1.303 59.444 58.200 -0.097 0.000 1.156 110 S CB -1.742 61.531 63.200 0.122 0.000 1.389 110 S HN 1.333 nan 8.310 nan 0.000 0.672 111 G N 0.105 108.828 108.800 -0.130 0.000 3.899 111 G HA2 0.481 4.433 3.960 -0.012 0.000 0.293 111 G HA3 0.481 4.433 3.960 -0.012 0.000 0.293 111 G C -0.535 173.825 174.900 -0.901 0.000 1.054 111 G CA 0.448 45.302 45.100 -0.411 0.000 0.846 111 G HN 0.535 nan 8.290 nan 0.000 0.525 112 D N -0.111 119.921 120.400 -0.614 0.000 2.819 112 D HA 0.724 5.357 4.640 -0.012 0.000 0.232 112 D C -0.550 175.667 176.300 -0.138 0.000 1.160 112 D CA -0.346 53.423 54.000 -0.384 0.000 0.858 112 D CB 2.123 42.812 40.800 -0.185 0.000 1.610 112 D HN 0.230 nan 8.370 nan 0.000 0.481 113 A N 2.548 125.430 122.820 0.104 0.000 2.556 113 A HA 0.709 5.021 4.320 -0.012 0.000 0.294 113 A C -1.297 176.492 177.584 0.342 0.000 1.091 113 A CA -0.731 51.478 52.037 0.288 0.000 0.704 113 A CB 1.716 20.994 19.000 0.462 0.000 1.300 113 A HN 0.509 nan 8.150 nan 0.000 0.406 114 E N 1.088 121.402 120.200 0.191 0.000 2.218 114 E HA 0.568 4.911 4.350 -0.012 0.000 0.263 114 E C -1.989 174.637 176.600 0.043 0.000 0.879 114 E CA -0.421 55.930 56.400 -0.081 0.000 0.762 114 E CB 1.425 31.038 29.700 -0.145 0.000 1.166 114 E HN 0.629 nan 8.360 nan 0.000 0.415 115 L N 5.937 127.210 121.223 0.082 0.000 2.298 115 L HA 0.521 4.853 4.340 -0.012 0.000 0.284 115 L C -0.927 176.015 176.870 0.121 0.000 1.013 115 L CA -0.408 54.559 54.840 0.212 0.000 0.824 115 L CB 0.881 43.184 42.059 0.407 0.000 1.221 115 L HN 0.644 nan 8.230 nan 0.000 0.418 116 M N 6.065 125.782 119.600 0.196 0.000 2.472 116 M HA 0.505 4.978 4.480 -0.012 0.000 0.331 116 M C -0.988 175.531 176.300 0.365 0.000 1.170 116 M CA -0.513 54.945 55.300 0.262 0.000 1.009 116 M CB 2.209 35.039 32.600 0.383 0.000 1.672 116 M HN 0.440 nan 8.290 nan 0.000 0.453 117 I N 1.711 122.498 120.570 0.362 0.000 2.468 117 I HA 0.293 4.455 4.170 -0.012 0.000 0.284 117 I C -1.535 174.953 176.117 0.619 0.000 1.038 117 I CA -0.485 61.014 61.300 0.332 0.000 1.083 117 I CB 1.308 39.188 38.000 -0.201 0.000 1.223 117 I HN 0.604 nan 8.210 nan 0.000 0.443 118 W N 6.767 128.294 121.300 0.378 0.000 2.335 118 W HA 0.437 5.090 4.660 -0.012 0.000 0.307 118 W C 0.664 177.449 176.519 0.443 0.000 1.117 118 W CA -0.589 56.974 57.345 0.363 0.000 1.228 118 W CB 0.740 30.358 29.460 0.263 0.000 1.240 118 W HN 0.440 nan 8.180 nan 0.000 0.468 119 L N 2.286 123.861 121.223 0.587 0.000 2.470 119 L HA 0.249 4.581 4.340 -0.012 0.000 0.219 119 L C 0.556 177.638 176.870 0.354 0.000 1.071 119 L CA 0.567 55.694 54.840 0.478 0.000 0.850 119 L CB 0.043 42.402 42.059 0.500 0.000 1.040 119 L HN 0.461 nan 8.230 nan 0.000 0.475 120 N N -0.431 118.490 118.700 0.368 0.000 2.961 120 N HA 0.346 5.078 4.740 -0.012 0.000 0.245 120 N C -1.752 173.884 175.510 0.210 0.000 1.404 120 N CA -0.664 52.560 53.050 0.289 0.000 0.880 120 N CB 1.862 40.561 38.487 0.354 0.000 1.461 120 N HN -0.057 nan 8.380 nan 0.000 0.510 121 K N 0.365 120.724 120.400 -0.070 0.000 2.615 121 K HA 0.404 4.716 4.320 -0.012 0.000 0.291 121 K C -2.033 174.047 176.600 -0.868 0.000 1.017 121 K CA -1.008 54.968 56.287 -0.518 0.000 0.882 121 K CB 1.638 34.032 32.500 -0.176 0.000 1.522 121 K HN 0.415 nan 8.250 nan 0.000 0.412 122 N N -0.355 117.606 118.700 -1.231 0.000 2.277 122 N HA 0.486 5.219 4.740 -0.012 0.000 0.286 122 N C -0.553 174.645 175.510 -0.521 0.000 1.140 122 N CA 0.667 53.242 53.050 -0.791 0.000 0.799 122 N CB 2.204 40.212 38.487 -0.800 0.000 1.596 122 N HN 1.042 nan 8.380 nan 0.000 0.473 123 G N 2.227 110.860 108.800 -0.278 0.000 2.681 123 G HA2 -0.259 3.694 3.960 -0.012 0.000 0.220 123 G HA3 -0.259 3.694 3.960 -0.012 0.000 0.220 123 G C -0.118 174.672 174.900 -0.182 0.000 1.353 123 G CA 0.273 45.258 45.100 -0.191 0.000 0.872 123 G HN 0.778 nan 8.290 nan 0.000 0.557 124 D N -0.513 119.790 120.400 -0.161 0.000 2.352 124 D HA 0.259 4.892 4.640 -0.012 0.000 0.236 124 D C 1.356 177.546 176.300 -0.184 0.000 1.148 124 D CA 0.500 54.417 54.000 -0.138 0.000 0.844 124 D CB -0.382 40.356 40.800 -0.103 0.000 0.933 124 D HN 1.255 nan 8.370 nan 0.000 0.507 125 V N -2.051 117.712 119.914 -0.253 0.000 2.555 125 V HA 0.441 4.553 4.120 -0.012 0.000 0.286 125 V C 0.079 176.108 176.094 -0.108 0.000 1.044 125 V CA -0.528 61.572 62.300 -0.333 0.000 1.026 125 V CB 0.645 32.101 31.823 -0.611 0.000 0.981 125 V HN 0.061 nan 8.190 nan 0.000 0.480 126 M N 4.770 124.284 119.600 -0.143 0.000 2.644 126 M HA 0.597 5.070 4.480 -0.012 0.000 0.304 126 M C -2.542 173.569 176.300 -0.315 0.000 1.215 126 M CA -1.821 53.297 55.300 -0.304 0.000 0.871 126 M CB 2.296 34.663 32.600 -0.389 0.000 1.740 126 M HN 0.447 nan 8.290 nan 0.000 0.464 127 P HA 0.257 nan 4.420 nan 0.000 0.273 127 P C -0.992 176.119 177.300 -0.315 0.000 1.250 127 P CA -0.228 62.450 63.100 -0.704 0.000 0.793 127 P CB 0.364 31.252 31.700 -1.353 0.000 1.011 128 I N 0.649 121.175 120.570 -0.074 0.000 2.396 128 I HA 0.489 4.652 4.170 -0.012 0.000 0.289 128 I C 1.110 177.223 176.117 -0.007 0.000 1.056 128 I CA 0.714 62.010 61.300 -0.007 0.000 1.365 128 I CB -0.236 37.794 38.000 0.049 0.000 1.407 128 I HN 0.613 nan 8.210 nan 0.000 0.509 129 G N 4.020 112.851 108.800 0.052 0.000 2.331 129 G HA2 -0.034 3.919 3.960 -0.012 0.000 0.402 129 G HA3 -0.034 3.919 3.960 -0.012 0.000 0.402 129 G C -1.244 173.817 174.900 0.269 0.000 1.275 129 G CA -0.648 44.510 45.100 0.096 0.000 1.003 129 G HN 0.584 nan 8.290 nan 0.000 0.500 130 S N -1.117 114.696 115.700 0.187 0.000 2.509 130 S HA 0.666 5.128 4.470 -0.012 0.000 0.297 130 S C 0.429 174.972 174.600 -0.095 0.000 1.118 130 S CA -0.326 57.939 58.200 0.109 0.000 1.074 130 S CB 1.169 64.389 63.200 0.033 0.000 1.038 130 S HN 0.892 nan 8.310 nan 0.000 0.498 131 R N 3.113 123.286 120.500 -0.544 0.000 2.296 131 R HA 0.313 4.645 4.340 -0.012 0.000 0.323 131 R C 0.775 176.787 176.300 -0.480 0.000 1.067 131 R CA -0.029 55.440 56.100 -1.052 0.000 0.946 131 R CB 0.207 29.610 30.300 -1.494 0.000 0.991 131 R HN 0.605 nan 8.270 nan 0.000 0.448 132 V N 1.142 120.848 119.914 -0.346 0.000 3.570 132 V HA 0.563 4.676 4.120 -0.012 0.000 0.257 132 V C 0.444 176.461 176.094 -0.128 0.000 1.272 132 V CA 0.595 62.803 62.300 -0.153 0.000 1.079 132 V CB -0.023 31.786 31.823 -0.024 0.000 0.829 132 V HN 0.746 nan 8.190 nan 0.000 0.454 133 A N -0.562 122.164 122.820 -0.157 0.000 2.540 133 A HA 0.749 5.062 4.320 -0.012 0.000 0.291 133 A C -0.635 176.910 177.584 -0.064 0.000 1.083 133 A CA -0.035 51.950 52.037 -0.086 0.000 0.650 133 A CB 1.001 19.979 19.000 -0.036 0.000 1.292 133 A HN 0.172 nan 8.150 nan 0.000 0.435 134 T N 0.128 114.678 114.554 -0.007 0.000 2.876 134 T HA 0.674 5.016 4.350 -0.012 0.000 0.289 134 T C -1.275 173.480 174.700 0.091 0.000 1.014 134 T CA -0.455 61.677 62.100 0.054 0.000 0.986 134 T CB 1.515 70.401 68.868 0.031 0.000 1.021 134 T HN 1.582 nan 8.240 nan 0.000 0.458 135 V N 1.847 121.868 119.914 0.178 0.000 2.971 135 V HA 0.661 4.773 4.120 -0.012 0.000 0.309 135 V C -1.446 174.787 176.094 0.232 0.000 1.130 135 V CA -0.903 61.500 62.300 0.172 0.000 0.964 135 V CB 2.364 34.294 31.823 0.178 0.000 1.029 135 V HN 0.901 nan 8.190 nan 0.000 0.427 136 E N 4.426 124.713 120.200 0.145 0.000 2.115 136 E HA 0.686 5.028 4.350 -0.012 0.000 0.282 136 E C -1.473 175.190 176.600 0.105 0.000 0.987 136 E CA -0.020 56.471 56.400 0.152 0.000 0.797 136 E CB 0.903 30.648 29.700 0.074 0.000 1.086 136 E HN 0.622 nan 8.360 nan 0.000 0.397 137 L N 3.034 124.369 121.223 0.187 0.000 2.445 137 L HA 0.621 4.953 4.340 -0.012 0.000 0.262 137 L C -0.095 176.821 176.870 0.077 0.000 0.974 137 L CA -1.081 53.701 54.840 -0.097 0.000 0.822 137 L CB 2.058 43.712 42.059 -0.674 0.000 1.339 137 L HN 0.722 nan 8.230 nan 0.000 0.409 138 A N 2.013 124.811 122.820 -0.036 0.000 2.783 138 A HA -0.007 4.306 4.320 -0.012 0.000 0.292 138 A C 1.274 178.976 177.584 0.198 0.000 1.495 138 A CA 1.375 53.462 52.037 0.083 0.000 0.787 138 A CB -1.932 17.143 19.000 0.126 0.000 1.017 138 A HN 2.012 nan 8.150 nan 0.000 0.516 139 G N -3.715 105.171 108.800 0.143 0.000 2.159 139 G HA2 0.309 4.262 3.960 -0.012 0.000 0.256 139 G HA3 0.309 4.262 3.960 -0.012 0.000 0.256 139 G C 0.611 175.580 174.900 0.116 0.000 0.977 139 G CA 1.246 46.416 45.100 0.116 0.000 0.652 139 G HN 2.782 nan 8.290 nan 0.000 0.531 140 A N -1.466 121.462 122.820 0.180 0.000 2.583 140 A HA 0.909 5.221 4.320 -0.012 0.000 0.289 140 A C -0.178 177.381 177.584 -0.040 0.000 1.151 140 A CA 0.408 52.450 52.037 0.008 0.000 0.695 140 A CB 1.016 19.917 19.000 -0.165 0.000 1.290 140 A HN 0.791 nan 8.150 nan 0.000 0.419 141 T N 0.752 115.153 114.554 -0.256 0.000 2.829 141 T HA 0.568 4.910 4.350 -0.012 0.000 0.282 141 T C -1.340 173.138 174.700 -0.369 0.000 0.990 141 T CA 0.389 62.406 62.100 -0.138 0.000 1.028 141 T CB 0.219 69.048 68.868 -0.065 0.000 0.951 141 T HN 0.459 nan 8.240 nan 0.000 0.460 142 W N 1.179 122.576 121.300 0.163 0.000 2.998 142 W HA 0.427 5.080 4.660 -0.012 0.000 0.335 142 W C -0.158 176.473 176.519 0.188 0.000 1.110 142 W CA -0.974 56.518 57.345 0.245 0.000 1.230 142 W CB 0.960 30.663 29.460 0.405 0.000 1.405 142 W HN 0.551 nan 8.180 nan 0.000 0.493 143 E N 1.401 121.825 120.200 0.373 0.000 2.313 143 E HA 0.398 4.741 4.350 -0.012 0.000 0.276 143 E C -0.747 175.978 176.600 0.207 0.000 1.031 143 E CA -0.630 55.894 56.400 0.206 0.000 0.857 143 E CB 1.502 31.329 29.700 0.212 0.000 1.040 143 E HN 0.117 nan 8.360 nan 0.000 0.408 144 V N 3.344 123.237 119.914 -0.034 0.000 2.398 144 V HA 0.295 4.408 4.120 -0.012 0.000 0.286 144 V C -0.892 175.063 176.094 -0.232 0.000 1.026 144 V CA -0.768 61.441 62.300 -0.151 0.000 0.868 144 V CB 0.340 32.070 31.823 -0.155 0.000 0.982 144 V HN 0.603 nan 8.190 nan 0.000 0.443 145 W N 3.928 125.107 121.300 -0.202 0.000 2.666 145 W HA 0.682 5.334 4.660 -0.012 0.000 0.334 145 W C -0.876 175.578 176.519 -0.108 0.000 1.051 145 W CA -0.693 56.566 57.345 -0.144 0.000 1.224 145 W CB 1.470 30.809 29.460 -0.203 0.000 1.405 145 W HN 0.540 nan 8.180 nan 0.000 0.513 146 Y N 1.826 122.104 120.300 -0.037 0.000 2.421 146 Y HA 0.746 5.289 4.550 -0.012 0.000 0.339 146 Y C -1.050 174.784 175.900 -0.111 0.000 0.996 146 Y CA -1.534 56.436 58.100 -0.217 0.000 1.046 146 Y CB 1.460 39.631 38.460 -0.482 0.000 1.226 146 Y HN 0.547 nan 8.280 nan 0.000 0.445 147 A N 4.490 126.818 122.820 -0.820 0.000 2.343 147 A HA 0.466 4.778 4.320 -0.012 0.000 0.308 147 A C -1.472 175.578 177.584 -0.889 0.000 1.092 147 A CA -0.614 51.048 52.037 -0.625 0.000 0.751 147 A CB 0.887 19.724 19.000 -0.271 0.000 1.203 147 A HN 0.667 nan 8.150 nan 0.000 0.452 148 D N 2.483 122.519 120.400 -0.605 0.000 2.590 148 D HA 0.100 4.732 4.640 -0.012 0.000 0.280 148 D C 0.817 177.028 176.300 -0.149 0.000 1.197 148 D CA -0.248 53.552 54.000 -0.333 0.000 0.967 148 D CB 0.105 40.834 40.800 -0.119 0.000 0.987 148 D HN 0.636 nan 8.370 nan 0.000 0.508 149 N N 1.010 119.625 118.700 -0.141 0.000 2.058 149 N HA -0.051 4.682 4.740 -0.012 0.000 0.191 149 N C 1.346 176.840 175.510 -0.027 0.000 1.037 149 N CA 1.728 54.739 53.050 -0.065 0.000 0.848 149 N CB 0.018 38.473 38.487 -0.052 0.000 1.021 149 N HN 0.329 nan 8.380 nan 0.000 0.422 150 G N -1.300 107.454 108.800 -0.077 0.000 3.468 150 G HA2 0.316 4.268 3.960 -0.012 0.000 0.116 150 G HA3 0.316 4.268 3.960 -0.012 0.000 0.116 150 G C 0.897 175.493 174.900 -0.507 0.000 1.119 150 G CA 0.207 45.258 45.100 -0.081 0.000 1.377 150 G HN 0.464 nan 8.290 nan 0.000 0.601 151 A N -0.334 122.124 122.820 -0.603 0.000 2.015 151 A HA 0.533 4.846 4.320 -0.012 0.000 0.219 151 A C 1.131 178.435 177.584 -0.466 0.000 1.163 151 A CA 1.726 53.236 52.037 -0.878 0.000 0.646 151 A CB -0.220 18.569 19.000 -0.352 0.000 0.806 151 A HN 0.531 nan 8.150 nan 0.000 0.448 152 M N 0.417 119.861 119.600 -0.260 0.000 2.271 152 M HA 0.290 4.762 4.480 -0.012 0.000 0.285 152 M C -1.832 174.420 176.300 -0.081 0.000 1.059 152 M CA -0.764 54.462 55.300 -0.123 0.000 0.940 152 M CB 1.475 34.038 32.600 -0.062 0.000 1.636 152 M HN 0.109 nan 8.290 nan 0.000 0.460 153 N N 2.862 121.560 118.700 -0.004 0.000 2.497 153 N HA 0.292 5.025 4.740 -0.012 0.000 0.268 153 N C -1.160 174.343 175.510 -0.011 0.000 1.171 153 N CA -0.050 52.992 53.050 -0.014 0.000 0.948 153 N CB 1.069 39.692 38.487 0.226 0.000 1.069 153 N HN 0.380 nan 8.380 nan 0.000 0.460 154 V N 3.417 123.251 119.914 -0.132 0.000 2.409 154 V HA 0.449 4.562 4.120 -0.012 0.000 0.291 154 V C 0.061 176.127 176.094 -0.047 0.000 1.020 154 V CA -0.733 61.535 62.300 -0.053 0.000 0.848 154 V CB 0.772 32.566 31.823 -0.049 0.000 0.990 154 V HN 0.412 nan 8.190 nan 0.000 0.430 155 I N 3.630 124.242 120.570 0.069 0.000 2.362 155 I HA 0.539 4.702 4.170 -0.012 0.000 0.289 155 I C 0.191 176.357 176.117 0.081 0.000 0.994 155 I CA 0.207 61.557 61.300 0.083 0.000 1.158 155 I CB 1.919 40.035 38.000 0.193 0.000 1.315 155 I HN 0.500 nan 8.210 nan 0.000 0.451 156 S N 5.056 120.751 115.700 -0.008 0.000 2.502 156 S HA 0.606 5.069 4.470 -0.012 0.000 0.304 156 S C -1.097 173.467 174.600 -0.061 0.000 1.097 156 S CA -0.599 57.606 58.200 0.008 0.000 1.045 156 S CB 0.774 63.865 63.200 -0.182 0.000 1.019 156 S HN 0.299 nan 8.310 nan 0.000 0.481 157 Y N 1.262 121.679 120.300 0.194 0.000 2.331 157 Y HA 0.500 5.042 4.550 -0.013 0.000 0.338 157 Y C -0.163 176.024 175.900 0.477 0.000 0.976 157 Y CA -0.873 57.431 58.100 0.340 0.000 1.137 157 Y CB 1.112 39.714 38.460 0.237 0.000 1.172 157 Y HN 0.325 nan 8.280 nan 0.000 0.478 158 V N 4.792 125.074 119.914 0.614 0.000 2.350 158 V HA 0.362 4.475 4.120 -0.012 0.000 0.285 158 V C 0.135 176.516 176.094 0.479 0.000 1.014 158 V CA -1.246 61.339 62.300 0.476 0.000 0.831 158 V CB 1.138 33.037 31.823 0.127 0.000 1.000 158 V HN 0.686 nan 8.190 nan 0.000 0.433 159 R N 2.521 123.228 120.500 0.346 0.000 2.480 159 R HA 0.021 4.353 4.340 -0.012 0.000 0.303 159 R C 1.609 177.845 176.300 -0.105 0.000 0.985 159 R CA 0.722 56.634 56.100 -0.313 0.000 1.051 159 R CB 0.754 30.808 30.300 -0.410 0.000 0.935 159 R HN 0.978 nan 8.270 nan 0.000 0.410 160 T N -0.738 113.721 114.554 -0.158 0.000 2.951 160 T HA -0.115 4.227 4.350 -0.012 0.000 0.268 160 T C 1.082 175.750 174.700 -0.053 0.000 1.073 160 T CA 1.175 63.245 62.100 -0.050 0.000 1.134 160 T CB 0.033 68.877 68.868 -0.041 0.000 0.884 160 T HN 0.537 nan 8.240 nan 0.000 0.479 161 T N 2.665 117.154 114.554 -0.108 0.000 2.770 161 T HA 0.541 4.884 4.350 -0.012 0.000 0.297 161 T C -3.085 171.592 174.700 -0.038 0.000 0.997 161 T CA -2.340 59.724 62.100 -0.060 0.000 0.949 161 T CB 1.016 69.853 68.868 -0.052 0.000 0.941 161 T HN -0.018 nan 8.240 nan 0.000 0.457 162 P HA 0.348 nan 4.420 nan 0.000 0.269 162 P C -0.270 177.069 177.300 0.065 0.000 1.209 162 P CA -0.067 63.072 63.100 0.065 0.000 0.776 162 P CB 0.807 32.552 31.700 0.075 0.000 0.876 163 T N -0.716 113.900 114.554 0.102 0.000 2.787 163 T HA 0.543 4.885 4.350 -0.012 0.000 0.297 163 T C 0.287 175.047 174.700 0.099 0.000 1.221 163 T CA -0.146 62.008 62.100 0.091 0.000 1.006 163 T CB 0.871 69.794 68.868 0.092 0.000 1.328 163 T HN 0.442 nan 8.240 nan 0.000 0.509 164 T N -1.388 113.198 114.554 0.053 0.000 3.058 164 T HA 0.470 4.813 4.350 -0.012 0.000 0.278 164 T C 0.179 174.839 174.700 -0.067 0.000 0.974 164 T CA -0.081 62.011 62.100 -0.014 0.000 0.893 164 T CB 0.160 69.011 68.868 -0.028 0.000 1.138 164 T HN 0.525 nan 8.240 nan 0.000 0.529 165 S N 0.973 116.685 115.700 0.019 0.000 2.592 165 S HA 0.619 5.081 4.470 -0.012 0.000 0.275 165 S C -1.221 173.453 174.600 0.123 0.000 1.169 165 S CA -0.465 57.755 58.200 0.033 0.000 0.958 165 S CB 1.431 64.638 63.200 0.013 0.000 1.095 165 S HN 0.889 nan 8.310 nan 0.000 0.471 166 V N 1.974 122.000 119.914 0.185 0.000 2.735 166 V HA 0.985 5.097 4.120 -0.012 0.000 0.310 166 V C -0.329 175.866 176.094 0.169 0.000 1.061 166 V CA -0.476 61.947 62.300 0.205 0.000 0.913 166 V CB 1.411 33.401 31.823 0.278 0.000 1.005 166 V HN 0.989 nan 8.190 nan 0.000 0.428 167 T N 0.236 114.865 114.554 0.126 0.000 2.840 167 T HA 0.585 4.928 4.350 -0.012 0.000 0.287 167 T C -0.185 174.560 174.700 0.075 0.000 0.991 167 T CA -0.142 62.013 62.100 0.091 0.000 0.964 167 T CB 1.375 70.283 68.868 0.068 0.000 0.954 167 T HN 1.160 nan 8.240 nan 0.000 0.438 168 E N 0.385 120.616 120.200 0.053 0.000 2.360 168 E HA -0.191 4.151 4.350 -0.012 0.000 0.238 168 E C -0.080 176.550 176.600 0.050 0.000 1.186 168 E CA 0.067 56.488 56.400 0.034 0.000 0.719 168 E CB -1.512 28.206 29.700 0.029 0.000 1.236 168 E HN 0.733 nan 8.360 nan 0.000 0.386 169 L N 1.813 123.074 121.223 0.063 0.000 2.499 169 L HA 0.052 4.385 4.340 -0.012 0.000 0.273 169 L C 0.474 177.378 176.870 0.056 0.000 1.195 169 L CA 0.561 55.452 54.840 0.085 0.000 0.882 169 L CB 0.582 42.682 42.059 0.068 0.000 1.133 169 L HN -0.019 nan 8.230 nan 0.000 0.483 170 D N 4.628 125.088 120.400 0.100 0.000 2.422 170 D HA 0.083 4.716 4.640 -0.012 0.000 0.227 170 D C 1.051 177.436 176.300 0.141 0.000 1.190 170 D CA 0.108 54.151 54.000 0.072 0.000 0.905 170 D CB 0.355 41.174 40.800 0.032 0.000 1.034 170 D HN 0.628 nan 8.370 nan 0.000 0.507 171 L N 3.092 124.360 121.223 0.075 0.000 2.201 171 L HA -0.078 4.255 4.340 -0.012 0.000 0.212 171 L C 2.375 179.336 176.870 0.152 0.000 1.105 171 L CA 0.646 55.537 54.840 0.086 0.000 0.775 171 L CB -0.167 41.859 42.059 -0.055 0.000 0.913 171 L HN 0.354 nan 8.230 nan 0.000 0.440 172 K N 0.727 121.178 120.400 0.085 0.000 2.147 172 K HA -0.172 4.141 4.320 -0.012 0.000 0.205 172 K C 2.172 178.770 176.600 -0.004 0.000 1.049 172 K CA 1.132 57.452 56.287 0.055 0.000 0.936 172 K CB -0.022 32.498 32.500 0.033 0.000 0.722 172 K HN 0.263 nan 8.250 nan 0.000 0.446 173 A N 0.703 123.484 122.820 -0.065 0.000 1.908 173 A HA -0.168 4.145 4.320 -0.012 0.000 0.218 173 A C 1.860 179.223 177.584 -0.369 0.000 1.181 173 A CA 1.511 53.403 52.037 -0.242 0.000 0.627 173 A CB -0.802 17.975 19.000 -0.371 0.000 0.818 173 A HN 0.349 nan 8.150 nan 0.000 0.445 174 F N -0.094 119.657 119.950 -0.332 0.000 2.113 174 F HA -0.071 4.449 4.527 -0.012 0.000 0.297 174 F C 2.200 177.845 175.800 -0.258 0.000 1.103 174 F CA 1.246 58.934 58.000 -0.521 0.000 1.248 174 F CB -0.537 38.053 39.000 -0.684 0.000 0.999 174 F HN 0.104 nan 8.300 nan 0.000 0.475 175 I N 0.153 120.768 120.570 0.076 0.000 2.163 175 I HA -0.318 3.844 4.170 -0.012 0.000 0.243 175 I C 2.012 178.111 176.117 -0.030 0.000 1.085 175 I CA 1.522 62.858 61.300 0.060 0.000 1.347 175 I CB -0.548 37.538 38.000 0.144 0.000 1.044 175 I HN 0.087 nan 8.210 nan 0.000 0.408 176 D N 0.490 120.859 120.400 -0.051 0.000 2.149 176 D HA -0.224 4.408 4.640 -0.012 0.000 0.198 176 D C 1.738 177.980 176.300 -0.096 0.000 0.990 176 D CA 1.518 55.470 54.000 -0.081 0.000 0.839 176 D CB -0.393 40.357 40.800 -0.084 0.000 0.948 176 D HN 0.413 nan 8.370 nan 0.000 0.460 177 D N 0.013 120.355 120.400 -0.097 0.000 2.097 177 D HA -0.065 4.568 4.640 -0.012 0.000 0.197 177 D C 1.963 178.251 176.300 -0.021 0.000 0.984 177 D CA 1.547 55.510 54.000 -0.062 0.000 0.826 177 D CB 0.021 40.789 40.800 -0.053 0.000 0.973 177 D HN 0.081 nan 8.370 nan 0.000 0.460 178 A N -0.139 122.720 122.820 0.066 0.000 1.933 178 A HA -0.088 4.224 4.320 -0.012 0.000 0.218 178 A C 2.432 179.933 177.584 -0.138 0.000 1.175 178 A CA 1.345 53.424 52.037 0.070 0.000 0.628 178 A CB -0.760 18.364 19.000 0.207 0.000 0.814 178 A HN 0.234 nan 8.150 nan 0.000 0.444 179 V N -0.094 119.727 119.914 -0.155 0.000 2.295 179 V HA -0.272 3.841 4.120 -0.012 0.000 0.246 179 V C 3.055 179.013 176.094 -0.227 0.000 1.049 179 V CA 1.955 64.128 62.300 -0.211 0.000 1.024 179 V CB -1.234 30.480 31.823 -0.182 0.000 0.648 179 V HN 0.610 nan 8.190 nan 0.000 0.447 180 A N -0.078 122.626 122.820 -0.195 0.000 1.978 180 A HA -0.223 4.090 4.320 -0.012 0.000 0.220 180 A C 2.299 179.717 177.584 -0.276 0.000 1.170 180 A CA 1.722 53.641 52.037 -0.196 0.000 0.636 180 A CB -0.464 18.446 19.000 -0.150 0.000 0.810 180 A HN 0.567 nan 8.150 nan 0.000 0.448 181 R N -1.781 118.474 120.500 -0.407 0.000 2.297 181 R HA 0.195 4.528 4.340 -0.012 0.000 0.197 181 R C 1.360 177.177 176.300 -0.805 0.000 0.943 181 R CA 0.560 56.241 56.100 -0.699 0.000 1.038 181 R CB -0.042 29.592 30.300 -1.110 0.000 0.957 181 R HN 0.694 nan 8.270 nan 0.000 0.484 182 G N 0.163 108.646 108.800 -0.527 0.000 2.175 182 G HA2 -0.289 3.663 3.960 -0.012 0.000 0.244 182 G HA3 -0.289 3.663 3.960 -0.012 0.000 0.244 182 G C 0.402 175.172 174.900 -0.217 0.000 0.982 182 G CA 0.081 44.974 45.100 -0.345 0.000 0.641 182 G HN 0.280 nan 8.290 nan 0.000 0.527 183 Y N -0.035 120.137 120.300 -0.213 0.000 2.395 183 Y HA 0.469 5.011 4.550 -0.012 0.000 0.293 183 Y C 1.807 177.637 175.900 -0.116 0.000 1.123 183 Y CA -0.159 57.866 58.100 -0.124 0.000 1.227 183 Y CB 0.132 38.538 38.460 -0.092 0.000 1.012 183 Y HN 0.339 nan 8.280 nan 0.000 0.552 184 I N 0.522 120.990 120.570 -0.169 0.000 2.509 184 I HA 0.309 4.471 4.170 -0.012 0.000 0.293 184 I C -0.086 175.587 176.117 -0.740 0.000 1.020 184 I CA -0.998 60.024 61.300 -0.463 0.000 1.088 184 I CB 1.867 39.619 38.000 -0.414 0.000 1.267 184 I HN -0.258 nan 8.210 nan 0.000 0.430 185 R N 5.794 125.448 120.500 -1.411 0.000 2.357 185 R HA 0.281 4.613 4.340 -0.012 0.000 0.296 185 R C -1.795 174.128 176.300 -0.630 0.000 1.052 185 R CA -1.583 53.860 56.100 -1.095 0.000 0.988 185 R CB 1.336 30.719 30.300 -1.529 0.000 1.025 185 R HN 0.270 nan 8.270 nan 0.000 0.469 186 P HA -0.110 nan 4.420 nan 0.000 0.219 186 P C 0.142 177.367 177.300 -0.125 0.000 1.146 186 P CA 1.197 64.183 63.100 -0.191 0.000 0.808 186 P CB 0.374 31.983 31.700 -0.152 0.000 0.779 187 E N -2.422 117.699 120.200 -0.131 0.000 2.435 187 E HA -0.057 4.286 4.350 -0.012 0.000 0.195 187 E C 0.256 176.908 176.600 0.085 0.000 1.029 187 E CA 0.160 56.535 56.400 -0.043 0.000 0.865 187 E CB -0.426 29.285 29.700 0.018 0.000 0.833 187 E HN 0.268 nan 8.360 nan 0.000 0.510 188 W N 0.622 121.902 121.300 -0.034 0.000 2.137 188 W HA 0.133 4.787 4.660 -0.011 0.000 0.344 188 W C 0.080 176.634 176.519 0.058 0.000 1.286 188 W CA -0.993 56.400 57.345 0.080 0.000 1.240 188 W CB -0.368 29.190 29.460 0.162 0.000 1.141 188 W HN -0.005 nan 8.180 nan 0.000 0.579 189 Y N 2.158 122.689 120.300 0.385 0.000 2.310 189 Y HA 0.265 4.809 4.550 -0.010 0.000 0.326 189 Y C 0.427 176.501 175.900 0.290 0.000 1.151 189 Y CA -0.916 57.342 58.100 0.263 0.000 1.195 189 Y CB 0.563 39.106 38.460 0.139 0.000 1.210 189 Y HN 0.048 nan 8.280 nan 0.000 0.483 190 L N 4.622 126.046 121.223 0.334 0.000 2.315 190 L HA 0.233 4.566 4.340 -0.012 0.000 0.283 190 L C -0.203 176.683 176.870 0.027 0.000 1.089 190 L CA 0.525 55.398 54.840 0.055 0.000 0.833 190 L CB -0.078 42.023 42.059 0.071 0.000 1.170 190 L HN 0.816 nan 8.230 nan 0.000 0.442 191 L N 3.031 124.223 121.223 -0.052 0.000 2.200 191 L HA 0.246 4.579 4.340 -0.012 0.000 0.200 191 L C 0.620 177.453 176.870 -0.060 0.000 1.072 191 L CA 0.668 55.489 54.840 -0.032 0.000 0.787 191 L CB -0.195 41.850 42.059 -0.023 0.000 0.957 191 L HN 0.827 nan 8.230 nan 0.000 0.459 192 S N -1.750 113.930 115.700 -0.033 0.000 2.588 192 S HA 0.621 5.083 4.470 -0.012 0.000 0.269 192 S C -1.012 173.639 174.600 0.085 0.000 1.157 192 S CA -0.819 57.392 58.200 0.018 0.000 0.824 192 S CB 2.444 65.667 63.200 0.038 0.000 1.126 192 S HN -0.207 nan 8.310 nan 0.000 0.464 193 V N 1.849 121.874 119.914 0.185 0.000 2.483 193 V HA 0.555 4.667 4.120 -0.012 0.000 0.297 193 V C -0.771 175.470 176.094 0.246 0.000 1.027 193 V CA -0.414 62.032 62.300 0.243 0.000 0.855 193 V CB 1.392 33.424 31.823 0.348 0.000 0.995 193 V HN 0.942 nan 8.190 nan 0.000 0.424 194 Q N 1.833 121.714 119.800 0.135 0.000 2.387 194 Q HA 0.786 5.119 4.340 -0.012 0.000 0.273 194 Q C -0.773 175.016 176.000 -0.351 0.000 1.089 194 Q CA -0.695 55.051 55.803 -0.095 0.000 0.824 194 Q CB 2.931 31.672 28.738 0.005 0.000 1.367 194 Q HN 0.650 nan 8.270 nan 0.000 0.443 195 T N -0.629 113.409 114.554 -0.860 0.000 2.896 195 T HA 0.844 5.186 4.350 -0.012 0.000 0.297 195 T C -0.784 173.245 174.700 -1.118 0.000 1.108 195 T CA 0.257 61.610 62.100 -1.245 0.000 1.004 195 T CB 1.767 69.230 68.868 -2.340 0.000 1.159 195 T HN 0.874 nan 8.240 nan 0.000 0.499 196 G N 1.596 109.825 108.800 -0.952 0.000 2.399 196 G HA2 0.427 4.380 3.960 -0.012 0.000 0.256 196 G HA3 0.427 4.380 3.960 -0.012 0.000 0.256 196 G C -2.176 172.414 174.900 -0.517 0.000 1.236 196 G CA -0.689 43.969 45.100 -0.735 0.000 0.914 196 G HN 0.604 nan 8.290 nan 0.000 0.482 197 F N 1.484 121.580 119.950 0.243 0.000 2.477 197 F HA 0.508 5.027 4.527 -0.013 0.000 0.335 197 F C 0.221 176.266 175.800 0.409 0.000 1.130 197 F CA -0.689 57.505 58.000 0.323 0.000 0.948 197 F CB 2.272 41.386 39.000 0.190 0.000 1.154 197 F HN 0.219 nan 8.300 nan 0.000 0.439 198 E N 4.595 125.075 120.200 0.466 0.000 2.180 198 E HA 0.296 4.639 4.350 -0.012 0.000 0.283 198 E C -0.759 175.969 176.600 0.214 0.000 1.061 198 E CA -0.242 56.294 56.400 0.227 0.000 0.861 198 E CB 0.993 30.679 29.700 -0.024 0.000 1.056 198 E HN 0.517 nan 8.360 nan 0.000 0.407 199 L N 3.928 125.178 121.223 0.046 0.000 2.289 199 L HA 0.281 4.614 4.340 -0.012 0.000 0.285 199 L C 0.186 176.950 176.870 -0.176 0.000 1.049 199 L CA -0.343 54.555 54.840 0.096 0.000 0.804 199 L CB 0.451 42.579 42.059 0.116 0.000 1.195 199 L HN 0.600 nan 8.230 nan 0.000 0.428 200 F N -0.147 119.852 119.950 0.082 0.000 2.536 200 F HA 0.105 4.625 4.527 -0.011 0.000 0.278 200 F C 1.292 177.135 175.800 0.071 0.000 0.945 200 F CA 0.032 58.047 58.000 0.025 0.000 1.244 200 F CB 0.330 39.344 39.000 0.023 0.000 1.118 200 F HN 0.437 nan 8.300 nan 0.000 0.725 201 T N -0.725 114.025 114.554 0.327 0.000 2.879 201 T HA 0.624 4.967 4.350 -0.012 0.000 0.290 201 T C 0.119 174.954 174.700 0.225 0.000 0.993 201 T CA -0.174 62.062 62.100 0.227 0.000 0.975 201 T CB 1.258 70.220 68.868 0.157 0.000 0.981 201 T HN 0.879 nan 8.240 nan 0.000 0.439 202 G N 2.639 111.536 108.800 0.162 0.000 2.539 202 G HA2 0.266 4.219 3.960 -0.012 0.000 0.256 202 G HA3 0.266 4.219 3.960 -0.012 0.000 0.256 202 G C 0.681 175.651 174.900 0.116 0.000 1.233 202 G CA 0.982 46.142 45.100 0.100 0.000 0.936 202 G HN 2.539 nan 8.290 nan 0.000 0.571 203 G N -2.097 106.724 108.800 0.035 0.000 2.296 203 G HA2 0.376 4.328 3.960 -0.012 0.000 0.188 203 G HA3 0.376 4.328 3.960 -0.012 0.000 0.188 203 G C 0.883 175.655 174.900 -0.214 0.000 1.000 203 G CA 1.099 46.130 45.100 -0.116 0.000 0.672 203 G HN 2.534 nan 8.290 nan 0.000 0.483 204 A N 0.342 123.082 122.820 -0.134 0.000 2.520 204 A HA 0.621 4.934 4.320 -0.012 0.000 0.245 204 A C 1.880 179.356 177.584 -0.179 0.000 1.072 204 A CA 2.094 54.047 52.037 -0.139 0.000 0.761 204 A CB -0.056 18.887 19.000 -0.095 0.000 1.004 204 A HN 2.355 nan 8.150 nan 0.000 0.499 205 G N 1.383 110.066 108.800 -0.196 0.000 2.218 205 G HA2 -0.178 3.775 3.960 -0.012 0.000 0.216 205 G HA3 -0.178 3.775 3.960 -0.012 0.000 0.216 205 G C 0.202 174.909 174.900 -0.322 0.000 0.994 205 G CA 0.012 44.987 45.100 -0.208 0.000 0.637 205 G HN 0.780 nan 8.290 nan 0.000 0.505 206 L N 0.864 121.785 121.223 -0.503 0.000 2.485 206 L HA 0.489 4.822 4.340 -0.012 0.000 0.275 206 L C 1.027 177.538 176.870 -0.597 0.000 1.207 206 L CA 0.065 54.420 54.840 -0.808 0.000 0.855 206 L CB 0.726 41.923 42.059 -1.437 0.000 1.114 206 L HN 0.300 nan 8.230 nan 0.000 0.485 207 R N 1.394 121.598 120.500 -0.495 0.000 2.621 207 R HA 0.446 4.779 4.340 -0.012 0.000 0.292 207 R C -1.134 175.076 176.300 -0.149 0.000 0.969 207 R CA -0.390 55.540 56.100 -0.283 0.000 0.887 207 R CB 2.084 32.258 30.300 -0.210 0.000 1.180 207 R HN 0.615 nan 8.270 nan 0.000 0.450 208 S N 2.057 117.568 115.700 -0.314 0.000 2.473 208 S HA 0.843 5.305 4.470 -0.012 0.000 0.307 208 S C -1.382 173.118 174.600 -0.167 0.000 1.094 208 S CA -0.294 57.764 58.200 -0.237 0.000 1.070 208 S CB 1.537 64.370 63.200 -0.612 0.000 1.019 208 S HN 0.707 nan 8.310 nan 0.000 0.480 209 A N 3.389 126.174 122.820 -0.058 0.000 2.587 209 A HA 0.731 5.043 4.320 -0.012 0.000 0.293 209 A C -0.688 176.984 177.584 0.147 0.000 1.087 209 A CA -0.606 51.445 52.037 0.024 0.000 0.692 209 A CB 0.791 19.764 19.000 -0.045 0.000 1.291 209 A HN 0.817 nan 8.150 nan 0.000 0.407 210 D N -0.974 119.523 120.400 0.162 0.000 2.800 210 D HA -0.169 4.463 4.640 -0.012 0.000 0.232 210 D C -0.405 176.053 176.300 0.262 0.000 1.137 210 D CA 1.489 55.589 54.000 0.167 0.000 0.718 210 D CB -1.441 39.418 40.800 0.098 0.000 1.084 210 D HN 0.554 nan 8.370 nan 0.000 0.432 211 F N 1.197 121.225 119.950 0.131 0.000 2.443 211 F HA 0.398 4.917 4.527 -0.013 0.000 0.353 211 F C 0.415 176.170 175.800 -0.075 0.000 1.101 211 F CA -0.096 57.922 58.000 0.030 0.000 1.226 211 F CB 1.215 40.107 39.000 -0.179 0.000 1.140 211 F HN -0.126 nan 8.300 nan 0.000 0.557 212 S N 4.675 119.878 115.700 -0.829 0.000 2.546 212 S HA 0.776 5.238 4.470 -0.012 0.000 0.272 212 S C -1.896 172.214 174.600 -0.817 0.000 1.140 212 S CA -0.599 57.232 58.200 -0.614 0.000 0.920 212 S CB 1.187 64.262 63.200 -0.208 0.000 1.083 212 S HN 0.556 nan 8.310 nan 0.000 0.476 213 V N 3.447 123.005 119.914 -0.593 0.000 2.686 213 V HA 0.606 4.719 4.120 -0.012 0.000 0.306 213 V C -0.420 175.439 176.094 -0.392 0.000 1.065 213 V CA -0.640 61.393 62.300 -0.445 0.000 0.894 213 V CB 2.091 33.708 31.823 -0.343 0.000 1.004 213 V HN 0.886 nan 8.190 nan 0.000 0.424 214 T N 3.799 118.218 114.554 -0.226 0.000 2.792 214 T HA 0.621 4.963 4.350 -0.012 0.000 0.280 214 T C -0.598 174.070 174.700 -0.052 0.000 0.990 214 T CA -0.388 61.619 62.100 -0.155 0.000 0.960 214 T CB 1.561 70.376 68.868 -0.090 0.000 0.939 214 T HN 0.390 nan 8.240 nan 0.000 0.439 215 V N 4.658 124.581 119.914 0.014 0.000 2.380 215 V HA 0.438 4.550 4.120 -0.012 0.000 0.286 215 V C -0.117 176.035 176.094 0.097 0.000 1.015 215 V CA -0.689 61.679 62.300 0.113 0.000 0.834 215 V CB 1.396 33.376 31.823 0.262 0.000 1.009 215 V HN 0.814 nan 8.190 nan 0.000 0.428 216 Q N 0.000 119.841 119.800 0.068 0.000 2.315 216 Q HA 0.000 4.333 4.340 -0.012 0.000 0.214 216 Q CA 0.000 55.837 55.803 0.056 0.000 1.022 216 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 216 Q HN 0.000 nan 8.270 nan 0.000 0.481