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 1xg5_1_D DATA FIRST_RESID 2 DATA SEQUENCE ARPGMERWRD RLALVTGASG GIGAAVARAL VQQGLKVVGC ARTVGNIEEL DATA SEQUENCE AAECKSAGYP GTLIPYRCDL SNEEDILSMF SAIRSQHSGV DICINNAGLA DATA SEQUENCE RPDTLLSGST SGWKDMFNVN VLALSICTRE AYQSMKERNV DDGHIININS DATA SEQUENCE MSGHRVLPLS VTHFYSATKY AVTALTEGLR QELREAQTHI RATCISPGVV DATA SEQUENCE ETQFAFKLHD KDPEKAAATY EQMKCLKPED VAEAVIYVLS TPAHIQIGDI DATA SEQUENCE QMRPTGS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.024 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 19.019 19.000 0.031 0.000 0.831 3 R N 0.809 121.324 120.500 0.024 0.000 2.583 3 R HA 0.265 4.607 4.340 0.002 0.000 0.274 3 R C -2.328 174.000 176.300 0.047 0.000 0.998 3 R CA -0.579 55.541 56.100 0.034 0.000 1.081 3 R CB 0.033 30.354 30.300 0.035 0.000 0.940 3 R HN 0.424 nan 8.270 nan 0.000 0.413 4 P HA -0.010 nan 4.420 nan 0.000 0.260 4 P C 0.129 177.465 177.300 0.060 0.000 1.185 4 P CA 1.331 64.458 63.100 0.046 0.000 0.763 4 P CB 0.767 32.493 31.700 0.043 0.000 0.776 5 G N 3.269 112.103 108.800 0.057 0.000 2.218 5 G HA2 -0.247 3.714 3.960 0.002 0.000 0.216 5 G HA3 -0.247 3.714 3.960 0.002 0.000 0.216 5 G C 0.837 175.813 174.900 0.126 0.000 0.994 5 G CA -0.156 44.986 45.100 0.070 0.000 0.637 5 G HN 0.397 nan 8.290 nan 0.000 0.505 6 M N 0.508 120.190 119.600 0.136 0.000 2.509 6 M HA 0.252 4.733 4.480 0.002 0.000 0.250 6 M C 1.970 178.372 176.300 0.170 0.000 1.132 6 M CA 0.950 56.388 55.300 0.229 0.000 1.080 6 M CB -0.447 32.245 32.600 0.153 0.000 1.408 6 M HN 0.368 nan 8.290 nan 0.000 0.484 7 E N 1.151 121.393 120.200 0.071 0.000 2.097 7 E HA -0.216 4.136 4.350 0.002 0.000 0.196 7 E C 1.877 178.469 176.600 -0.014 0.000 1.000 7 E CA 1.569 57.986 56.400 0.029 0.000 0.804 7 E CB -0.391 29.310 29.700 0.002 0.000 0.740 7 E HN 0.560 nan 8.360 nan 0.000 0.454 8 R N -0.297 120.131 120.500 -0.119 0.000 2.285 8 R HA -0.084 4.257 4.340 0.002 0.000 0.213 8 R C 1.057 177.159 176.300 -0.329 0.000 1.068 8 R CA 1.123 57.054 56.100 -0.281 0.000 1.004 8 R CB -0.422 29.613 30.300 -0.441 0.000 0.873 8 R HN 0.271 nan 8.270 nan 0.000 0.467 9 W N 1.190 122.494 121.300 0.006 0.000 3.278 9 W HA 0.165 4.827 4.660 0.002 0.000 0.308 9 W C 0.660 177.181 176.519 0.005 0.000 1.253 9 W CA -0.855 56.494 57.345 0.007 0.000 1.759 9 W CB 0.461 29.922 29.460 0.002 0.000 1.093 9 W HN -0.182 nan 8.180 nan 0.000 0.648 10 R N 2.121 122.728 120.500 0.178 0.000 2.523 10 R HA -0.098 4.243 4.340 0.002 0.000 0.281 10 R C 0.610 176.970 176.300 0.100 0.000 0.969 10 R CA 1.275 57.444 56.100 0.114 0.000 1.093 10 R CB -0.793 29.547 30.300 0.066 0.000 0.917 10 R HN 0.435 nan 8.270 nan 0.000 0.408 11 D N 0.632 121.085 120.400 0.090 0.000 2.978 11 D HA -0.194 4.447 4.640 0.002 0.000 0.205 11 D C 0.006 176.359 176.300 0.088 0.000 1.093 11 D CA 1.866 55.910 54.000 0.074 0.000 1.006 11 D CB -0.673 40.159 40.800 0.054 0.000 1.116 11 D HN 0.711 nan 8.370 nan 0.000 0.419 12 R N -0.043 120.537 120.500 0.133 0.000 2.615 12 R HA 0.481 4.823 4.340 0.002 0.000 0.270 12 R C 0.325 176.698 176.300 0.122 0.000 1.081 12 R CA -0.638 55.558 56.100 0.159 0.000 1.154 12 R CB 0.764 31.236 30.300 0.286 0.000 1.063 12 R HN 0.016 nan 8.270 nan 0.000 0.519 13 L N 1.470 122.750 121.223 0.096 0.000 2.275 13 L HA 0.462 4.803 4.340 0.002 0.000 0.288 13 L C -0.789 176.093 176.870 0.019 0.000 1.046 13 L CA 0.116 54.983 54.840 0.044 0.000 0.805 13 L CB 1.444 43.520 42.059 0.028 0.000 1.193 13 L HN 0.748 nan 8.230 nan 0.000 0.426 14 A N 4.961 127.768 122.820 -0.021 0.000 2.337 14 A HA 0.694 5.015 4.320 0.002 0.000 0.329 14 A C -1.348 176.198 177.584 -0.062 0.000 1.146 14 A CA -0.599 51.402 52.037 -0.060 0.000 0.800 14 A CB 1.218 20.156 19.000 -0.104 0.000 1.220 14 A HN 0.685 nan 8.150 nan 0.000 0.472 15 L N 2.854 124.037 121.223 -0.066 0.000 2.307 15 L HA 0.691 5.033 4.340 0.002 0.000 0.284 15 L C -1.007 175.827 176.870 -0.059 0.000 1.023 15 L CA -0.156 54.633 54.840 -0.086 0.000 0.810 15 L CB 1.691 43.682 42.059 -0.114 0.000 1.231 15 L HN 0.370 nan 8.230 nan 0.000 0.423 16 V N 4.004 123.887 119.914 -0.052 0.000 2.376 16 V HA 0.435 4.557 4.120 0.002 0.000 0.287 16 V C 0.213 176.298 176.094 -0.015 0.000 1.015 16 V CA -0.394 61.887 62.300 -0.031 0.000 0.834 16 V CB 1.549 33.355 31.823 -0.028 0.000 1.001 16 V HN 0.906 nan 8.190 nan 0.000 0.428 17 T N 0.897 115.451 114.554 0.000 0.000 2.904 17 T HA 0.547 4.898 4.350 0.002 0.000 0.290 17 T C 0.971 175.690 174.700 0.032 0.000 1.018 17 T CA 0.342 62.453 62.100 0.018 0.000 1.075 17 T CB 1.405 70.293 68.868 0.033 0.000 0.986 17 T HN 1.927 nan 8.240 nan 0.000 0.523 18 G N 1.013 109.837 108.800 0.041 0.000 2.350 18 G HA2 0.000 3.962 3.960 0.002 0.000 0.298 18 G HA3 0.000 3.962 3.960 0.002 0.000 0.298 18 G C 0.667 175.592 174.900 0.042 0.000 1.037 18 G CA -0.019 45.111 45.100 0.050 0.000 1.074 18 G HN 1.548 nan 8.290 nan 0.000 0.511 19 A N -0.128 122.712 122.820 0.033 0.000 2.251 19 A HA 0.495 4.817 4.320 0.002 0.000 0.209 19 A C 2.250 179.851 177.584 0.028 0.000 1.187 19 A CA 1.490 53.543 52.037 0.027 0.000 0.823 19 A CB -0.172 18.840 19.000 0.020 0.000 0.846 19 A HN 1.631 nan 8.150 nan 0.000 0.486 20 S N -1.551 114.168 115.700 0.032 0.000 2.603 20 S HA 0.460 4.931 4.470 0.002 0.000 0.220 20 S C 0.866 175.482 174.600 0.027 0.000 0.967 20 S CA 0.393 58.608 58.200 0.026 0.000 0.920 20 S CB -0.015 63.199 63.200 0.024 0.000 0.773 20 S HN 1.166 nan 8.310 nan 0.000 0.529 21 G N -1.398 107.423 108.800 0.035 0.000 2.441 21 G HA2 0.566 4.527 3.960 0.002 0.000 0.294 21 G HA3 0.566 4.527 3.960 0.002 0.000 0.294 21 G C 0.101 175.029 174.900 0.046 0.000 1.393 21 G CA -0.017 45.105 45.100 0.036 0.000 0.796 21 G HN 1.127 nan 8.290 nan 0.000 0.494 22 G N -0.685 108.142 108.800 0.045 0.000 2.566 22 G HA2 -0.228 3.733 3.960 0.002 0.000 0.280 22 G HA3 -0.228 3.733 3.960 0.002 0.000 0.280 22 G C 1.347 176.270 174.900 0.038 0.000 1.225 22 G CA 0.812 45.944 45.100 0.054 0.000 0.966 22 G HN 1.344 nan 8.290 nan 0.000 0.560 23 I N 1.610 122.208 120.570 0.046 0.000 2.226 23 I HA -0.077 4.095 4.170 0.002 0.000 0.245 23 I C 3.100 179.230 176.117 0.021 0.000 1.100 23 I CA 1.991 63.307 61.300 0.028 0.000 1.374 23 I CB -0.757 37.261 38.000 0.030 0.000 1.057 23 I HN 0.651 nan 8.210 nan 0.000 0.413 24 G N 0.392 109.212 108.800 0.033 0.000 2.418 24 G HA2 -0.224 3.737 3.960 0.002 0.000 0.217 24 G HA3 -0.224 3.737 3.960 0.002 0.000 0.217 24 G C 1.859 176.768 174.900 0.016 0.000 1.158 24 G CA 0.812 45.925 45.100 0.023 0.000 0.771 24 G HN 0.493 nan 8.290 nan 0.000 0.545 25 A N 1.143 123.977 122.820 0.022 0.000 1.902 25 A HA 0.299 4.620 4.320 0.002 0.000 0.217 25 A C 2.805 180.398 177.584 0.015 0.000 1.181 25 A CA 2.167 54.216 52.037 0.021 0.000 0.623 25 A CB -0.740 18.275 19.000 0.024 0.000 0.818 25 A HN 0.758 nan 8.150 nan 0.000 0.443 26 A N -0.595 122.231 122.820 0.010 0.000 1.933 26 A HA 0.021 4.342 4.320 0.002 0.000 0.218 26 A C 2.222 179.798 177.584 -0.013 0.000 1.175 26 A CA 1.744 53.782 52.037 0.001 0.000 0.628 26 A CB -0.836 18.163 19.000 -0.002 0.000 0.814 26 A HN 0.363 nan 8.150 nan 0.000 0.444 27 V N -0.188 119.715 119.914 -0.018 0.000 2.307 27 V HA -0.226 3.895 4.120 0.002 0.000 0.245 27 V C 3.067 179.136 176.094 -0.041 0.000 1.045 27 V CA 1.875 64.153 62.300 -0.037 0.000 1.024 27 V CB -1.232 30.567 31.823 -0.040 0.000 0.651 27 V HN 0.613 nan 8.190 nan 0.000 0.449 28 A N 0.084 122.891 122.820 -0.022 0.000 1.883 28 A HA -0.287 4.034 4.320 0.002 0.000 0.217 28 A C 2.417 179.996 177.584 -0.008 0.000 1.186 28 A CA 2.233 54.261 52.037 -0.015 0.000 0.624 28 A CB -0.637 18.365 19.000 0.003 0.000 0.822 28 A HN 0.477 nan 8.150 nan 0.000 0.444 29 R N -0.423 120.082 120.500 0.007 0.000 2.091 29 R HA -0.140 4.202 4.340 0.002 0.000 0.238 29 R C 2.276 178.530 176.300 -0.077 0.000 1.136 29 R CA 1.545 57.657 56.100 0.021 0.000 0.959 29 R CB -0.413 29.922 30.300 0.059 0.000 0.856 29 R HN 0.456 nan 8.270 nan 0.000 0.437 30 A N 0.916 123.688 122.820 -0.081 0.000 1.930 30 A HA -0.100 4.222 4.320 0.002 0.000 0.217 30 A C 2.192 179.702 177.584 -0.124 0.000 1.175 30 A CA 1.068 53.034 52.037 -0.118 0.000 0.627 30 A CB -0.417 18.534 19.000 -0.082 0.000 0.815 30 A HN 0.339 nan 8.150 nan 0.000 0.443 31 L N -0.636 120.530 121.223 -0.095 0.000 2.093 31 L HA -0.133 4.208 4.340 0.002 0.000 0.208 31 L C 2.486 179.315 176.870 -0.067 0.000 1.085 31 L CA 0.896 55.684 54.840 -0.087 0.000 0.755 31 L CB -0.511 41.494 42.059 -0.090 0.000 0.904 31 L HN 0.237 nan 8.230 nan 0.000 0.435 32 V N -0.517 119.364 119.914 -0.055 0.000 2.358 32 V HA -0.293 3.828 4.120 0.002 0.000 0.246 32 V C 2.424 178.461 176.094 -0.096 0.000 1.047 32 V CA 1.578 63.871 62.300 -0.012 0.000 1.035 32 V CB -0.526 31.345 31.823 0.079 0.000 0.658 32 V HN 0.475 nan 8.190 nan 0.000 0.452 33 Q N -0.526 119.074 119.800 -0.333 0.000 2.135 33 Q HA -0.233 4.109 4.340 0.002 0.000 0.204 33 Q C 2.120 177.989 176.000 -0.218 0.000 0.981 33 Q CA 1.359 56.825 55.803 -0.562 0.000 0.856 33 Q CB -0.127 28.212 28.738 -0.664 0.000 0.902 33 Q HN 0.564 nan 8.270 nan 0.000 0.425 34 Q N -1.238 118.484 119.800 -0.130 0.000 2.403 34 Q HA 0.077 4.419 4.340 0.002 0.000 0.203 34 Q C 0.838 176.840 176.000 0.004 0.000 0.932 34 Q CA 0.845 56.620 55.803 -0.047 0.000 0.945 34 Q CB 1.062 29.781 28.738 -0.032 0.000 1.045 34 Q HN 0.549 nan 8.270 nan 0.000 0.511 35 G N 0.460 109.263 108.800 0.005 0.000 2.141 35 G HA2 -0.237 3.724 3.960 0.002 0.000 0.231 35 G HA3 -0.237 3.724 3.960 0.002 0.000 0.231 35 G C -0.215 174.716 174.900 0.052 0.000 0.984 35 G CA -0.163 44.961 45.100 0.039 0.000 0.660 35 G HN 0.229 nan 8.290 nan 0.000 0.525 36 L N 0.225 121.472 121.223 0.040 0.000 2.421 36 L HA 0.584 4.926 4.340 0.002 0.000 0.263 36 L C 0.896 177.788 176.870 0.037 0.000 1.122 36 L CA -0.414 54.453 54.840 0.046 0.000 0.804 36 L CB 0.986 43.054 42.059 0.015 0.000 1.150 36 L HN 0.164 nan 8.230 nan 0.000 0.457 37 K N 0.832 121.256 120.400 0.040 0.000 2.258 37 K HA 0.507 4.829 4.320 0.002 0.000 0.284 37 K C -1.441 175.167 176.600 0.012 0.000 1.051 37 K CA -0.349 55.956 56.287 0.030 0.000 0.923 37 K CB 0.688 33.208 32.500 0.033 0.000 1.046 37 K HN 0.352 nan 8.250 nan 0.000 0.474 38 V N 5.079 124.997 119.914 0.007 0.000 2.444 38 V HA 0.218 4.339 4.120 0.002 0.000 0.294 38 V C -0.464 175.623 176.094 -0.011 0.000 1.022 38 V CA -1.055 61.238 62.300 -0.011 0.000 0.850 38 V CB 1.707 33.524 31.823 -0.010 0.000 0.992 38 V HN 0.478 nan 8.190 nan 0.000 0.426 39 V N 4.493 124.385 119.914 -0.036 0.000 2.389 39 V HA 0.575 4.697 4.120 0.002 0.000 0.264 39 V C 0.914 176.986 176.094 -0.036 0.000 1.049 39 V CA 0.028 62.303 62.300 -0.043 0.000 0.932 39 V CB 1.148 32.901 31.823 -0.116 0.000 1.011 39 V HN 0.960 nan 8.190 nan 0.000 0.475 40 G N 3.771 112.573 108.800 0.004 0.000 2.372 40 G HA2 0.592 4.553 3.960 0.002 0.000 0.323 40 G HA3 0.592 4.553 3.960 0.002 0.000 0.323 40 G C -0.437 174.487 174.900 0.040 0.000 1.152 40 G CA -0.398 44.707 45.100 0.010 0.000 0.906 40 G HN 1.039 nan 8.290 nan 0.000 0.460 41 C N 0.870 120.190 119.300 0.033 0.000 2.802 41 C HA 1.040 5.501 4.460 0.002 0.000 0.307 41 C C 0.178 175.202 174.990 0.057 0.000 1.222 41 C CA -0.139 58.922 59.018 0.073 0.000 1.580 41 C CB 0.989 28.771 27.740 0.071 0.000 2.119 41 C HN 1.799 nan 8.230 nan 0.000 0.479 42 A N 2.252 125.112 122.820 0.067 0.000 2.456 42 A HA 0.669 4.990 4.320 0.002 0.000 0.294 42 A C 0.296 177.907 177.584 0.045 0.000 1.057 42 A CA -0.673 51.394 52.037 0.051 0.000 0.623 42 A CB 0.226 19.250 19.000 0.040 0.000 1.338 42 A HN 0.867 nan 8.150 nan 0.000 0.464 43 R N -0.386 120.134 120.500 0.034 0.000 2.073 43 R HA 0.023 4.365 4.340 0.002 0.000 0.229 43 R C 0.151 176.457 176.300 0.009 0.000 1.120 43 R CA 1.718 57.831 56.100 0.021 0.000 0.967 43 R CB -0.246 30.065 30.300 0.019 0.000 0.862 43 R HN 0.623 nan 8.270 nan 0.000 0.436 44 T N 1.428 115.988 114.554 0.011 0.000 3.945 44 T HA 0.071 4.423 4.350 0.002 0.000 0.306 44 T C 1.121 175.823 174.700 0.002 0.000 1.475 44 T CA -0.081 62.022 62.100 0.004 0.000 1.177 44 T CB 0.837 69.709 68.868 0.006 0.000 1.272 44 T HN -0.028 nan 8.240 nan 0.000 0.930 45 V N 2.669 122.580 119.914 -0.005 0.000 2.469 45 V HA -0.114 4.008 4.120 0.002 0.000 0.251 45 V C 2.383 178.471 176.094 -0.011 0.000 1.064 45 V CA 2.532 64.826 62.300 -0.010 0.000 1.066 45 V CB -0.777 31.026 31.823 -0.034 0.000 0.667 45 V HN 0.815 nan 8.190 nan 0.000 0.461 46 G N -0.208 108.584 108.800 -0.013 0.000 2.442 46 G HA2 -0.301 3.660 3.960 0.002 0.000 0.219 46 G HA3 -0.301 3.660 3.960 0.002 0.000 0.219 46 G C 1.364 176.260 174.900 -0.007 0.000 1.141 46 G CA 1.017 46.109 45.100 -0.013 0.000 0.763 46 G HN 0.582 nan 8.290 nan 0.000 0.554 47 N N 0.606 119.304 118.700 -0.003 0.000 2.188 47 N HA -0.019 4.722 4.740 0.002 0.000 0.184 47 N C 2.193 177.706 175.510 0.006 0.000 1.018 47 N CA 0.699 53.749 53.050 0.001 0.000 0.858 47 N CB -0.236 38.254 38.487 0.005 0.000 0.989 47 N HN 0.402 nan 8.380 nan 0.000 0.426 48 I N 0.809 121.385 120.570 0.009 0.000 2.252 48 I HA -0.191 3.980 4.170 0.002 0.000 0.245 48 I C 2.318 178.442 176.117 0.010 0.000 1.102 48 I CA 0.998 62.306 61.300 0.014 0.000 1.385 48 I CB -0.276 37.736 38.000 0.020 0.000 1.064 48 I HN 0.196 nan 8.210 nan 0.000 0.414 49 E N 1.302 121.504 120.200 0.002 0.000 2.085 49 E HA -0.304 4.047 4.350 0.002 0.000 0.194 49 E C 2.118 178.716 176.600 -0.003 0.000 0.994 49 E CA 1.541 57.940 56.400 -0.002 0.000 0.801 49 E CB 0.016 29.710 29.700 -0.010 0.000 0.743 49 E HN 0.485 nan 8.360 nan 0.000 0.453 50 E N 0.090 120.288 120.200 -0.004 0.000 2.051 50 E HA -0.222 4.130 4.350 0.002 0.000 0.192 50 E C 2.228 178.826 176.600 -0.003 0.000 0.991 50 E CA 1.070 57.466 56.400 -0.006 0.000 0.799 50 E CB -0.126 29.570 29.700 -0.006 0.000 0.748 50 E HN 0.246 nan 8.360 nan 0.000 0.449 51 L N 0.847 122.074 121.223 0.007 0.000 2.042 51 L HA -0.116 4.226 4.340 0.002 0.000 0.210 51 L C 2.219 179.101 176.870 0.020 0.000 1.076 51 L CA 2.226 57.077 54.840 0.018 0.000 0.749 51 L CB -0.763 41.313 42.059 0.029 0.000 0.893 51 L HN 0.204 nan 8.230 nan 0.000 0.432 52 A N -0.559 122.271 122.820 0.017 0.000 1.902 52 A HA -0.077 4.245 4.320 0.002 0.000 0.217 52 A C 2.465 180.047 177.584 -0.004 0.000 1.181 52 A CA 1.741 53.788 52.037 0.017 0.000 0.623 52 A CB -1.161 17.849 19.000 0.016 0.000 0.818 52 A HN 0.568 nan 8.150 nan 0.000 0.443 53 A N -0.080 122.732 122.820 -0.013 0.000 1.908 53 A HA -0.197 4.125 4.320 0.002 0.000 0.218 53 A C 1.903 179.456 177.584 -0.051 0.000 1.181 53 A CA 1.761 53.782 52.037 -0.028 0.000 0.627 53 A CB -0.551 18.435 19.000 -0.024 0.000 0.818 53 A HN 0.651 nan 8.150 nan 0.000 0.445 54 E N -0.818 119.353 120.200 -0.049 0.000 2.077 54 E HA -0.182 4.169 4.350 0.002 0.000 0.193 54 E C 2.085 178.580 176.600 -0.175 0.000 0.989 54 E CA 1.294 57.644 56.400 -0.083 0.000 0.800 54 E CB -0.426 29.247 29.700 -0.044 0.000 0.746 54 E HN 0.682 nan 8.360 nan 0.000 0.452 55 C N 1.136 120.358 119.300 -0.130 0.000 2.401 55 C HA -0.156 4.305 4.460 0.002 0.000 0.276 55 C C 2.583 177.411 174.990 -0.271 0.000 1.233 55 C CA 0.788 59.674 59.018 -0.220 0.000 1.753 55 C CB -0.654 27.151 27.740 0.109 0.000 2.029 55 C HN 0.402 nan 8.230 nan 0.000 0.478 56 K N 0.822 121.148 120.400 -0.124 0.000 2.026 56 K HA -0.137 4.184 4.320 0.002 0.000 0.208 56 K C 2.175 178.698 176.600 -0.128 0.000 1.048 56 K CA 1.704 57.936 56.287 -0.092 0.000 0.929 56 K CB -0.191 32.282 32.500 -0.044 0.000 0.713 56 K HN 0.395 nan 8.250 nan 0.000 0.439 57 S N 0.554 116.172 115.700 -0.137 0.000 2.383 57 S HA -0.144 4.328 4.470 0.002 0.000 0.229 57 S C 1.922 176.417 174.600 -0.176 0.000 1.030 57 S CA 1.237 59.361 58.200 -0.126 0.000 1.002 57 S CB -0.206 62.932 63.200 -0.103 0.000 0.829 57 S HN 0.511 nan 8.310 nan 0.000 0.467 58 A N 0.415 123.043 122.820 -0.319 0.000 2.168 58 A HA 0.384 4.705 4.320 0.002 0.000 0.215 58 A C 1.740 179.136 177.584 -0.313 0.000 1.152 58 A CA 1.056 52.839 52.037 -0.423 0.000 0.716 58 A CB -0.944 17.502 19.000 -0.924 0.000 0.794 58 A HN 1.016 nan 8.150 nan 0.000 0.465 59 G N -2.254 106.408 108.800 -0.231 0.000 2.147 59 G HA2 -0.264 3.698 3.960 0.002 0.000 0.244 59 G HA3 -0.264 3.698 3.960 0.002 0.000 0.244 59 G C -0.116 174.820 174.900 0.061 0.000 1.005 59 G CA 0.154 45.215 45.100 -0.065 0.000 0.713 59 G HN 0.358 nan 8.290 nan 0.000 0.515 60 Y N -0.002 120.302 120.300 0.007 0.000 2.578 60 Y HA 0.256 4.808 4.550 0.002 0.000 0.339 60 Y C 0.070 175.977 175.900 0.012 0.000 1.231 60 Y CA -1.531 56.575 58.100 0.009 0.000 1.461 60 Y CB 0.123 38.588 38.460 0.008 0.000 1.323 60 Y HN 0.084 nan 8.280 nan 0.000 0.590 61 P HA -0.026 nan 4.420 nan 0.000 0.221 61 P C 0.708 178.060 177.300 0.087 0.000 1.150 61 P CA 0.995 64.155 63.100 0.100 0.000 0.800 61 P CB 0.313 32.054 31.700 0.069 0.000 0.787 62 G N -0.510 108.347 108.800 0.095 0.000 2.535 62 G HA2 0.429 4.391 3.960 0.002 0.000 0.282 62 G HA3 0.429 4.391 3.960 0.002 0.000 0.282 62 G C -0.891 174.059 174.900 0.084 0.000 1.350 62 G CA -0.030 45.114 45.100 0.075 0.000 1.039 62 G HN 0.041 nan 8.290 nan 0.000 0.509 63 T N 0.045 114.637 114.554 0.064 0.000 2.928 63 T HA 0.371 4.723 4.350 0.002 0.000 0.296 63 T C -1.126 173.603 174.700 0.048 0.000 1.000 63 T CA -0.334 61.800 62.100 0.056 0.000 0.989 63 T CB 1.705 70.599 68.868 0.042 0.000 1.005 63 T HN 0.404 nan 8.240 nan 0.000 0.442 64 L N 4.684 125.937 121.223 0.050 0.000 2.275 64 L HA 0.649 4.991 4.340 0.002 0.000 0.288 64 L C -1.049 175.840 176.870 0.033 0.000 1.046 64 L CA -0.409 54.455 54.840 0.040 0.000 0.805 64 L CB 0.297 42.384 42.059 0.047 0.000 1.193 64 L HN 0.630 nan 8.230 nan 0.000 0.426 65 I N 7.647 128.236 120.570 0.030 0.000 2.359 65 I HA 0.365 4.537 4.170 0.002 0.000 0.284 65 I C -2.156 173.992 176.117 0.052 0.000 1.018 65 I CA -1.797 59.526 61.300 0.038 0.000 1.173 65 I CB 1.350 39.372 38.000 0.038 0.000 1.326 65 I HN 0.508 nan 8.210 nan 0.000 0.462 66 P HA 0.145 nan 4.420 nan 0.000 0.275 66 P C -1.455 175.904 177.300 0.097 0.000 1.227 66 P CA -0.071 63.060 63.100 0.053 0.000 0.781 66 P CB 0.414 32.123 31.700 0.016 0.000 0.906 67 Y N 1.375 121.656 120.300 -0.032 0.000 2.362 67 Y HA 0.322 4.873 4.550 0.002 0.000 0.326 67 Y C -0.068 175.814 175.900 -0.030 0.000 1.083 67 Y CA -1.096 56.981 58.100 -0.038 0.000 1.073 67 Y CB 1.635 40.058 38.460 -0.062 0.000 1.211 67 Y HN 0.175 nan 8.280 nan 0.000 0.433 68 R N 5.302 125.671 120.500 -0.218 0.000 2.370 68 R HA 0.468 4.810 4.340 0.002 0.000 0.309 68 R C -1.623 174.725 176.300 0.080 0.000 1.059 68 R CA 0.308 56.365 56.100 -0.073 0.000 0.981 68 R CB 0.166 30.383 30.300 -0.138 0.000 0.972 68 R HN 0.755 nan 8.270 nan 0.000 0.437 69 C N 4.821 124.204 119.300 0.138 0.000 2.716 69 C HA 0.227 4.688 4.460 0.002 0.000 0.366 69 C C -1.159 173.886 174.990 0.092 0.000 1.073 69 C CA -0.892 58.225 59.018 0.164 0.000 1.260 69 C CB 1.430 29.293 27.740 0.205 0.000 1.755 69 C HN 0.859 nan 8.230 nan 0.000 0.475 70 D N 4.223 124.668 120.400 0.074 0.000 2.380 70 D HA 0.230 4.871 4.640 0.002 0.000 0.230 70 D C 0.825 177.160 176.300 0.059 0.000 1.154 70 D CA -0.233 53.800 54.000 0.055 0.000 0.859 70 D CB 1.153 41.979 40.800 0.043 0.000 1.045 70 D HN 0.563 nan 8.370 nan 0.000 0.495 71 L N 3.280 124.536 121.223 0.055 0.000 2.456 71 L HA -0.120 4.222 4.340 0.002 0.000 0.224 71 L C 2.355 179.247 176.870 0.038 0.000 1.148 71 L CA 1.029 55.900 54.840 0.051 0.000 0.825 71 L CB -0.513 41.575 42.059 0.048 0.000 0.937 71 L HN 0.455 nan 8.230 nan 0.000 0.450 72 S N -1.935 113.788 115.700 0.039 0.000 2.561 72 S HA -0.010 4.462 4.470 0.002 0.000 0.225 72 S C 1.016 175.641 174.600 0.042 0.000 0.977 72 S CA 0.003 58.225 58.200 0.037 0.000 0.926 72 S CB -0.455 62.769 63.200 0.041 0.000 0.769 72 S HN 0.413 nan 8.310 nan 0.000 0.533 73 N N 1.857 120.584 118.700 0.045 0.000 2.558 73 N HA 0.198 4.940 4.740 0.002 0.000 0.242 73 N C 0.506 176.048 175.510 0.053 0.000 0.979 73 N CA -0.299 52.780 53.050 0.048 0.000 0.931 73 N CB 1.487 40.003 38.487 0.048 0.000 1.122 73 N HN 0.455 nan 8.380 nan 0.000 0.508 74 E N 2.212 122.441 120.200 0.049 0.000 2.097 74 E HA -0.280 4.071 4.350 0.002 0.000 0.196 74 E C 0.693 177.328 176.600 0.059 0.000 1.000 74 E CA 1.402 57.832 56.400 0.049 0.000 0.804 74 E CB 0.246 29.971 29.700 0.041 0.000 0.740 74 E HN 0.566 nan 8.360 nan 0.000 0.454 75 E N 0.914 121.147 120.200 0.056 0.000 2.153 75 E HA -0.194 4.158 4.350 0.002 0.000 0.194 75 E C 1.605 178.252 176.600 0.079 0.000 0.988 75 E CA 1.415 57.852 56.400 0.061 0.000 0.811 75 E CB -0.316 29.414 29.700 0.051 0.000 0.746 75 E HN 0.279 nan 8.360 nan 0.000 0.466 76 D N -0.341 120.108 120.400 0.082 0.000 2.117 76 D HA -0.126 4.516 4.640 0.002 0.000 0.197 76 D C 1.927 178.301 176.300 0.124 0.000 0.987 76 D CA 1.064 55.128 54.000 0.107 0.000 0.829 76 D CB -0.090 40.768 40.800 0.097 0.000 0.961 76 D HN 0.299 nan 8.370 nan 0.000 0.460 77 I N 0.210 120.850 120.570 0.117 0.000 2.202 77 I HA -0.228 3.943 4.170 0.002 0.000 0.242 77 I C 2.472 178.723 176.117 0.223 0.000 1.091 77 I CA 0.535 61.932 61.300 0.161 0.000 1.368 77 I CB -0.183 37.916 38.000 0.166 0.000 1.058 77 I HN 0.008 nan 8.210 nan 0.000 0.410 78 L N -0.126 121.189 121.223 0.154 0.000 2.046 78 L HA -0.226 4.115 4.340 0.002 0.000 0.208 78 L C 2.767 179.719 176.870 0.138 0.000 1.077 78 L CA 1.415 56.340 54.840 0.142 0.000 0.747 78 L CB -0.681 41.423 42.059 0.076 0.000 0.896 78 L HN 0.259 nan 8.230 nan 0.000 0.432 79 S N -0.139 115.627 115.700 0.111 0.000 2.370 79 S HA -0.271 4.200 4.470 0.002 0.000 0.226 79 S C 2.056 176.699 174.600 0.071 0.000 1.033 79 S CA 1.699 59.962 58.200 0.104 0.000 1.011 79 S CB -0.175 63.101 63.200 0.127 0.000 0.852 79 S HN 0.367 nan 8.310 nan 0.000 0.457 80 M N -0.452 119.135 119.600 -0.022 0.000 2.086 80 M HA -0.074 4.408 4.480 0.002 0.000 0.261 80 M C 1.617 177.686 176.300 -0.385 0.000 1.067 80 M CA 1.848 56.875 55.300 -0.455 0.000 1.116 80 M CB -0.307 31.887 32.600 -0.678 0.000 1.348 80 M HN 0.427 nan 8.290 nan 0.000 0.407 81 F N 0.114 119.965 119.950 -0.166 0.000 2.186 81 F HA -0.160 4.369 4.527 0.002 0.000 0.299 81 F C 2.604 178.354 175.800 -0.083 0.000 1.090 81 F CA 1.657 59.588 58.000 -0.115 0.000 1.307 81 F CB -0.690 38.267 39.000 -0.072 0.000 1.019 81 F HN 0.184 nan 8.300 nan 0.000 0.489 82 S N -0.073 115.697 115.700 0.116 0.000 2.382 82 S HA -0.197 4.274 4.470 0.002 0.000 0.228 82 S C 2.354 176.961 174.600 0.010 0.000 1.027 82 S CA 1.019 59.253 58.200 0.056 0.000 0.991 82 S CB -0.690 62.542 63.200 0.054 0.000 0.823 82 S HN 0.380 nan 8.310 nan 0.000 0.469 83 A N 1.419 124.237 122.820 -0.004 0.000 1.902 83 A HA -0.040 4.282 4.320 0.002 0.000 0.217 83 A C 2.061 179.618 177.584 -0.045 0.000 1.181 83 A CA 1.160 53.196 52.037 -0.001 0.000 0.623 83 A CB -0.684 18.362 19.000 0.078 0.000 0.818 83 A HN 0.484 nan 8.150 nan 0.000 0.443 84 I N -0.964 119.550 120.570 -0.093 0.000 2.179 84 I HA -0.257 3.914 4.170 0.002 0.000 0.242 84 I C 2.734 178.821 176.117 -0.050 0.000 1.088 84 I CA 1.753 63.001 61.300 -0.087 0.000 1.357 84 I CB -0.315 37.600 38.000 -0.142 0.000 1.051 84 I HN 0.398 nan 8.210 nan 0.000 0.409 85 R N 0.786 121.271 120.500 -0.025 0.000 2.075 85 R HA -0.143 4.198 4.340 0.002 0.000 0.232 85 R C 2.342 178.572 176.300 -0.118 0.000 1.126 85 R CA 1.864 57.947 56.100 -0.028 0.000 0.963 85 R CB -0.160 30.145 30.300 0.010 0.000 0.858 85 R HN 0.184 nan 8.270 nan 0.000 0.435 86 S N 0.780 116.404 115.700 -0.127 0.000 2.419 86 S HA -0.079 4.392 4.470 0.002 0.000 0.235 86 S C 1.345 175.703 174.600 -0.403 0.000 1.019 86 S CA 0.912 58.986 58.200 -0.212 0.000 0.982 86 S CB 0.002 63.139 63.200 -0.105 0.000 0.789 86 S HN 0.374 nan 8.310 nan 0.000 0.490 87 Q N 0.631 120.272 119.800 -0.266 0.000 2.280 87 Q HA 0.098 4.439 4.340 0.002 0.000 0.202 87 Q C -0.488 175.427 176.000 -0.142 0.000 0.903 87 Q CA 0.044 55.727 55.803 -0.201 0.000 0.948 87 Q CB -0.317 28.389 28.738 -0.054 0.000 1.058 87 Q HN 0.623 nan 8.270 nan 0.000 0.493 88 H N -1.484 117.596 119.070 0.017 0.000 2.791 88 H HA -0.140 4.417 4.556 0.002 0.000 0.302 88 H C 0.020 175.358 175.328 0.016 0.000 1.198 88 H CA 1.030 57.087 56.048 0.015 0.000 1.145 88 H CB -1.831 27.939 29.762 0.013 0.000 1.385 88 H HN 0.148 nan 8.280 nan 0.000 0.409 89 S N -1.397 114.338 115.700 0.059 0.000 2.841 89 S HA 0.893 5.364 4.470 0.002 0.000 0.318 89 S C 0.303 174.926 174.600 0.039 0.000 1.127 89 S CA 0.110 58.340 58.200 0.049 0.000 0.883 89 S CB 2.710 65.926 63.200 0.027 0.000 1.271 89 S HN 0.797 nan 8.310 nan 0.000 0.567 90 G N -0.211 108.613 108.800 0.039 0.000 2.579 90 G HA2 0.473 4.435 3.960 0.002 0.000 0.292 90 G HA3 0.473 4.435 3.960 0.002 0.000 0.292 90 G C -1.971 172.962 174.900 0.057 0.000 1.484 90 G CA -0.432 44.699 45.100 0.052 0.000 0.813 90 G HN 0.727 nan 8.290 nan 0.000 0.515 91 V N 1.413 121.377 119.914 0.084 0.000 2.406 91 V HA 0.277 4.399 4.120 0.002 0.000 0.272 91 V C 0.086 176.243 176.094 0.104 0.000 1.043 91 V CA -0.017 62.331 62.300 0.081 0.000 0.915 91 V CB 1.453 33.357 31.823 0.134 0.000 0.988 91 V HN 0.762 nan 8.190 nan 0.000 0.466 92 D N 3.549 124.013 120.400 0.108 0.000 2.355 92 D HA 0.274 4.916 4.640 0.002 0.000 0.206 92 D C 0.284 176.663 176.300 0.131 0.000 1.010 92 D CA 0.833 54.933 54.000 0.167 0.000 0.875 92 D CB 0.648 41.608 40.800 0.268 0.000 0.966 92 D HN 0.435 nan 8.370 nan 0.000 0.512 93 I N 0.457 121.038 120.570 0.018 0.000 2.466 93 I HA 0.227 4.399 4.170 0.002 0.000 0.289 93 I C -0.921 175.177 176.117 -0.033 0.000 1.026 93 I CA -0.741 60.507 61.300 -0.086 0.000 1.078 93 I CB 2.715 40.535 38.000 -0.301 0.000 1.249 93 I HN -0.128 nan 8.210 nan 0.000 0.429 94 C N 8.245 127.548 119.300 0.005 0.000 2.301 94 C HA 0.577 5.038 4.460 0.002 0.000 0.323 94 C C -0.428 174.562 174.990 -0.000 0.000 1.265 94 C CA -0.491 58.548 59.018 0.036 0.000 1.503 94 C CB -0.130 27.676 27.740 0.110 0.000 2.195 94 C HN 0.537 nan 8.230 nan 0.000 0.477 95 I N 6.828 127.385 120.570 -0.023 0.000 2.330 95 I HA 0.273 4.444 4.170 0.002 0.000 0.286 95 I C 0.042 176.161 176.117 0.002 0.000 1.025 95 I CA 0.035 61.316 61.300 -0.032 0.000 1.197 95 I CB 0.518 38.483 38.000 -0.060 0.000 1.358 95 I HN 0.630 nan 8.210 nan 0.000 0.467 96 N N 5.247 123.957 118.700 0.016 0.000 2.663 96 N HA 0.033 4.775 4.740 0.002 0.000 0.250 96 N C 0.913 176.442 175.510 0.032 0.000 1.129 96 N CA 0.166 53.235 53.050 0.031 0.000 0.995 96 N CB 0.591 39.097 38.487 0.033 0.000 1.324 96 N HN 0.588 nan 8.380 nan 0.000 0.512 97 N N 1.251 119.973 118.700 0.036 0.000 2.454 97 N HA 0.042 4.784 4.740 0.002 0.000 0.177 97 N C 0.293 175.851 175.510 0.080 0.000 1.049 97 N CA -0.151 52.928 53.050 0.049 0.000 0.887 97 N CB 0.265 38.773 38.487 0.035 0.000 1.095 97 N HN 0.338 nan 8.380 nan 0.000 0.446 98 A N -0.247 122.619 122.820 0.075 0.000 2.540 98 A HA 0.515 4.837 4.320 0.002 0.000 0.239 98 A C 0.585 178.246 177.584 0.129 0.000 1.061 98 A CA 0.707 52.801 52.037 0.096 0.000 0.758 98 A CB -0.506 18.539 19.000 0.075 0.000 0.991 98 A HN 0.511 nan 8.150 nan 0.000 0.502 99 G N 0.092 109.001 108.800 0.181 0.000 2.489 99 G HA2 0.653 4.615 3.960 0.002 0.000 0.291 99 G HA3 0.653 4.615 3.960 0.002 0.000 0.291 99 G C -1.149 173.929 174.900 0.298 0.000 1.487 99 G CA -0.101 45.153 45.100 0.257 0.000 0.795 99 G HN 1.975 nan 8.290 nan 0.000 0.513 100 L N -2.187 119.218 121.223 0.303 0.000 2.775 100 L HA 0.993 5.335 4.340 0.002 0.000 0.263 100 L C -0.679 176.187 176.870 -0.006 0.000 1.017 100 L CA -1.274 53.556 54.840 -0.016 0.000 0.891 100 L CB 1.685 43.690 42.059 -0.089 0.000 1.482 100 L HN 1.463 nan 8.230 nan 0.000 0.410 101 A N 1.513 124.020 122.820 -0.520 0.000 2.355 101 A HA 0.946 5.267 4.320 0.002 0.000 0.317 101 A C -0.921 176.521 177.584 -0.235 0.000 1.094 101 A CA -0.769 51.111 52.037 -0.262 0.000 0.764 101 A CB 1.421 20.149 19.000 -0.452 0.000 1.230 101 A HN 0.626 nan 8.150 nan 0.000 0.448 102 R N 2.488 122.962 120.500 -0.043 0.000 2.664 102 R HA 0.473 4.815 4.340 0.002 0.000 0.286 102 R C -2.731 173.553 176.300 -0.027 0.000 0.967 102 R CA -2.534 53.526 56.100 -0.067 0.000 0.933 102 R CB 1.367 31.652 30.300 -0.026 0.000 1.146 102 R HN 0.507 nan 8.270 nan 0.000 0.468 103 P HA 0.128 nan 4.420 nan 0.000 0.218 103 P C -0.934 176.374 177.300 0.014 0.000 1.793 103 P CA -0.056 63.016 63.100 -0.047 0.000 0.941 103 P CB 0.114 31.757 31.700 -0.096 0.000 1.919 104 D N 1.273 121.722 120.400 0.081 0.000 2.454 104 D HA 0.111 4.753 4.640 0.002 0.000 0.225 104 D C 0.956 177.471 176.300 0.358 0.000 1.081 104 D CA 0.161 54.215 54.000 0.090 0.000 0.864 104 D CB 1.572 42.306 40.800 -0.110 0.000 1.040 104 D HN 0.204 nan 8.370 nan 0.000 0.517 105 T N -0.840 113.871 114.554 0.262 0.000 2.748 105 T HA 0.152 4.504 4.350 0.002 0.000 0.304 105 T C 1.852 176.841 174.700 0.482 0.000 1.041 105 T CA -0.544 61.747 62.100 0.318 0.000 1.033 105 T CB 0.973 69.960 68.868 0.199 0.000 0.995 105 T HN 0.230 nan 8.240 nan 0.000 0.536 106 L N 0.349 121.806 121.223 0.390 0.000 2.217 106 L HA 0.065 4.407 4.340 0.002 0.000 0.211 106 L C 2.461 179.517 176.870 0.310 0.000 1.107 106 L CA 0.849 55.886 54.840 0.328 0.000 0.783 106 L CB -0.588 41.555 42.059 0.140 0.000 0.919 106 L HN 0.639 nan 8.230 nan 0.000 0.442 107 L N -0.936 120.426 121.223 0.231 0.000 2.375 107 L HA 0.001 4.342 4.340 0.002 0.000 0.215 107 L C 1.679 178.636 176.870 0.146 0.000 1.108 107 L CA 0.916 55.853 54.840 0.163 0.000 0.830 107 L CB -0.036 42.091 42.059 0.113 0.000 0.959 107 L HN 0.350 nan 8.230 nan 0.000 0.457 108 S N -1.908 113.882 115.700 0.149 0.000 2.998 108 S HA 0.207 4.678 4.470 0.002 0.000 0.256 108 S C 0.623 175.216 174.600 -0.012 0.000 0.970 108 S CA -0.201 58.035 58.200 0.061 0.000 1.238 108 S CB 0.055 63.276 63.200 0.035 0.000 1.170 108 S HN 0.128 nan 8.310 nan 0.000 0.663 109 G N 2.175 110.988 108.800 0.022 0.000 2.569 109 G HA2 0.444 4.405 3.960 0.002 0.000 0.249 109 G HA3 0.444 4.405 3.960 0.002 0.000 0.249 109 G C 0.039 174.520 174.900 -0.699 0.000 1.216 109 G CA 0.033 44.992 45.100 -0.235 0.000 0.845 109 G HN 0.762 nan 8.290 nan 0.000 0.568 110 S N 0.286 115.574 115.700 -0.686 0.000 2.545 110 S HA 0.230 4.702 4.470 0.002 0.000 0.275 110 S C 1.358 175.312 174.600 -1.076 0.000 1.299 110 S CA 0.020 57.815 58.200 -0.676 0.000 1.048 110 S CB 1.498 64.471 63.200 -0.378 0.000 0.938 110 S HN 0.483 nan 8.310 nan 0.000 0.496 111 T N 2.932 116.981 114.554 -0.842 0.000 2.759 111 T HA -0.155 4.196 4.350 0.002 0.000 0.269 111 T C 2.218 176.719 174.700 -0.331 0.000 1.042 111 T CA 1.845 63.581 62.100 -0.605 0.000 1.140 111 T CB -0.727 67.988 68.868 -0.255 0.000 0.864 111 T HN 0.934 nan 8.240 nan 0.000 0.455 112 S N 1.445 116.981 115.700 -0.273 0.000 2.382 112 S HA -0.048 4.423 4.470 0.002 0.000 0.228 112 S C 2.404 176.926 174.600 -0.131 0.000 1.027 112 S CA 1.238 59.350 58.200 -0.146 0.000 0.991 112 S CB -1.140 61.989 63.200 -0.119 0.000 0.823 112 S HN 0.530 nan 8.310 nan 0.000 0.469 113 G N 0.501 109.164 108.800 -0.228 0.000 2.402 113 G HA2 -0.099 3.863 3.960 0.002 0.000 0.216 113 G HA3 -0.099 3.863 3.960 0.002 0.000 0.216 113 G C 1.155 176.031 174.900 -0.041 0.000 1.162 113 G CA 0.681 45.698 45.100 -0.138 0.000 0.777 113 G HN 0.526 nan 8.290 nan 0.000 0.539 114 W N 1.248 122.338 121.300 -0.350 0.000 2.338 114 W HA 0.045 4.707 4.660 0.002 0.000 0.304 114 W C 2.494 178.875 176.519 -0.229 0.000 1.212 114 W CA 0.968 57.868 57.345 -0.742 0.000 1.264 114 W CB -0.761 27.992 29.460 -1.178 0.000 1.142 114 W HN 0.256 nan 8.180 nan 0.000 0.512 115 K N -0.157 120.323 120.400 0.133 0.000 2.057 115 K HA -0.160 4.162 4.320 0.002 0.000 0.207 115 K C 1.518 178.263 176.600 0.242 0.000 1.049 115 K CA 1.650 58.066 56.287 0.213 0.000 0.931 115 K CB -0.371 32.207 32.500 0.130 0.000 0.714 115 K HN -0.047 nan 8.250 nan 0.000 0.440 116 D N 0.804 121.291 120.400 0.145 0.000 2.097 116 D HA -0.156 4.485 4.640 0.002 0.000 0.195 116 D C 1.906 178.314 176.300 0.179 0.000 0.989 116 D CA 1.327 55.402 54.000 0.124 0.000 0.827 116 D CB -0.115 40.722 40.800 0.063 0.000 0.966 116 D HN 0.170 nan 8.370 nan 0.000 0.456 117 M N -0.449 119.298 119.600 0.245 0.000 2.080 117 M HA -0.149 4.332 4.480 0.002 0.000 0.260 117 M C 2.163 178.676 176.300 0.355 0.000 1.068 117 M CA 1.120 56.620 55.300 0.332 0.000 1.109 117 M CB -0.350 32.541 32.600 0.484 0.000 1.342 117 M HN -0.009 nan 8.290 nan 0.000 0.405 118 F N 1.776 121.902 119.950 0.294 0.000 2.095 118 F HA -0.242 4.286 4.527 0.002 0.000 0.298 118 F C 2.030 177.920 175.800 0.150 0.000 1.104 118 F CA 1.684 59.821 58.000 0.230 0.000 1.232 118 F CB -0.543 38.607 39.000 0.250 0.000 0.987 118 F HN 0.152 nan 8.300 nan 0.000 0.475 119 N N 0.481 119.217 118.700 0.059 0.000 2.104 119 N HA -0.167 4.574 4.740 0.002 0.000 0.190 119 N C 1.979 177.410 175.510 -0.132 0.000 1.024 119 N CA 1.976 54.969 53.050 -0.094 0.000 0.853 119 N CB -0.699 37.831 38.487 0.072 0.000 1.008 119 N HN 0.313 nan 8.380 nan 0.000 0.424 120 V N 1.139 121.039 119.914 -0.024 0.000 2.426 120 V HA -0.014 4.107 4.120 0.002 0.000 0.242 120 V C 1.536 177.625 176.094 -0.008 0.000 1.036 120 V CA 1.034 63.334 62.300 0.000 0.000 1.044 120 V CB -0.375 31.483 31.823 0.058 0.000 0.688 120 V HN 0.211 nan 8.190 nan 0.000 0.462 121 N N 0.033 118.752 118.700 0.032 0.000 2.331 121 N HA -0.060 4.682 4.740 0.002 0.000 0.180 121 N C 1.369 176.861 175.510 -0.029 0.000 1.019 121 N CA 1.146 54.227 53.050 0.051 0.000 0.881 121 N CB 0.169 38.734 38.487 0.129 0.000 0.972 121 N HN 0.392 nan 8.380 nan 0.000 0.435 122 V N -0.615 119.210 119.914 -0.149 0.000 2.950 122 V HA 0.130 4.252 4.120 0.002 0.000 0.231 122 V C 1.848 177.744 176.094 -0.329 0.000 1.205 122 V CA 0.007 62.188 62.300 -0.198 0.000 1.239 122 V CB -0.406 31.348 31.823 -0.115 0.000 1.050 122 V HN 0.033 nan 8.190 nan 0.000 0.498 123 L N 1.282 122.106 121.223 -0.665 0.000 2.005 123 L HA 0.042 4.383 4.340 0.002 0.000 0.207 123 L C 2.478 179.222 176.870 -0.209 0.000 1.072 123 L CA 2.509 57.053 54.840 -0.494 0.000 0.744 123 L CB -0.729 40.931 42.059 -0.665 0.000 0.895 123 L HN 0.266 nan 8.230 nan 0.000 0.433 124 A N -0.594 122.128 122.820 -0.163 0.000 1.902 124 A HA -0.230 4.092 4.320 0.002 0.000 0.217 124 A C 2.342 179.910 177.584 -0.026 0.000 1.181 124 A CA 1.981 53.986 52.037 -0.052 0.000 0.623 124 A CB -1.103 17.887 19.000 -0.017 0.000 0.818 124 A HN 0.550 nan 8.150 nan 0.000 0.443 125 L N -0.388 120.810 121.223 -0.041 0.000 2.042 125 L HA -0.181 4.160 4.340 0.002 0.000 0.210 125 L C 2.434 179.292 176.870 -0.021 0.000 1.076 125 L CA 2.237 57.068 54.840 -0.014 0.000 0.749 125 L CB -0.181 41.867 42.059 -0.018 0.000 0.893 125 L HN 0.320 nan 8.230 nan 0.000 0.432 126 S N -0.114 115.557 115.700 -0.049 0.000 2.395 126 S HA -0.030 4.442 4.470 0.002 0.000 0.225 126 S C 1.846 176.419 174.600 -0.046 0.000 1.027 126 S CA 1.332 59.507 58.200 -0.042 0.000 0.965 126 S CB -0.287 62.888 63.200 -0.041 0.000 0.812 126 S HN 0.422 nan 8.310 nan 0.000 0.482 127 I N 1.115 121.656 120.570 -0.049 0.000 2.179 127 I HA -0.223 3.949 4.170 0.002 0.000 0.242 127 I C 2.302 178.352 176.117 -0.112 0.000 1.088 127 I CA 0.801 62.062 61.300 -0.064 0.000 1.357 127 I CB -0.499 37.483 38.000 -0.031 0.000 1.051 127 I HN 0.339 nan 8.210 nan 0.000 0.409 128 C N 0.302 119.588 119.300 -0.023 0.000 2.413 128 C HA -0.173 4.289 4.460 0.002 0.000 0.276 128 C C 3.028 177.987 174.990 -0.051 0.000 1.248 128 C CA 1.532 60.569 59.018 0.032 0.000 1.742 128 C CB -1.208 26.656 27.740 0.207 0.000 2.017 128 C HN 0.517 nan 8.230 nan 0.000 0.481 129 T N 0.150 114.693 114.554 -0.018 0.000 2.684 129 T HA -0.218 4.134 4.350 0.002 0.000 0.267 129 T C 2.032 176.719 174.700 -0.022 0.000 1.036 129 T CA 1.598 63.699 62.100 0.000 0.000 1.148 129 T CB -0.324 68.543 68.868 -0.002 0.000 0.863 129 T HN 0.584 nan 8.240 nan 0.000 0.436 130 R N 0.748 121.207 120.500 -0.068 0.000 2.073 130 R HA -0.107 4.235 4.340 0.002 0.000 0.234 130 R C 2.233 178.461 176.300 -0.120 0.000 1.134 130 R CA 1.349 57.421 56.100 -0.047 0.000 0.952 130 R CB -0.042 30.218 30.300 -0.066 0.000 0.850 130 R HN 0.264 nan 8.270 nan 0.000 0.433 131 E N 0.324 120.293 120.200 -0.384 0.000 2.107 131 E HA -0.099 4.252 4.350 0.002 0.000 0.191 131 E C 1.861 178.133 176.600 -0.546 0.000 0.982 131 E CA 1.131 57.132 56.400 -0.666 0.000 0.809 131 E CB -0.227 28.600 29.700 -1.456 0.000 0.756 131 E HN 0.454 nan 8.360 nan 0.000 0.459 132 A N 0.810 123.396 122.820 -0.392 0.000 1.877 132 A HA -0.219 4.103 4.320 0.002 0.000 0.216 132 A C 2.179 179.780 177.584 0.028 0.000 1.186 132 A CA 1.536 53.590 52.037 0.028 0.000 0.620 132 A CB -0.904 18.201 19.000 0.176 0.000 0.822 132 A HN 0.344 nan 8.150 nan 0.000 0.443 133 Y N 0.513 120.782 120.300 -0.053 0.000 2.128 133 Y HA -0.253 4.299 4.550 0.002 0.000 0.284 133 Y C 2.517 178.400 175.900 -0.030 0.000 1.154 133 Y CA 2.306 60.390 58.100 -0.027 0.000 1.149 133 Y CB -0.279 38.159 38.460 -0.037 0.000 0.976 133 Y HN 0.316 nan 8.280 nan 0.000 0.505 134 Q N -0.337 119.332 119.800 -0.218 0.000 2.135 134 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 134 Q C 2.618 178.479 176.000 -0.232 0.000 0.981 134 Q CA 1.637 57.288 55.803 -0.253 0.000 0.856 134 Q CB -0.785 27.899 28.738 -0.091 0.000 0.902 134 Q HN 0.521 nan 8.270 nan 0.000 0.425 135 S N -0.015 115.597 115.700 -0.147 0.000 2.368 135 S HA -0.085 4.387 4.470 0.002 0.000 0.224 135 S C 2.014 176.559 174.600 -0.092 0.000 1.029 135 S CA 0.802 58.963 58.200 -0.065 0.000 0.988 135 S CB -0.003 63.222 63.200 0.042 0.000 0.838 135 S HN 0.279 nan 8.310 nan 0.000 0.462 136 M N 1.041 120.561 119.600 -0.133 0.000 2.080 136 M HA -0.135 4.347 4.480 0.002 0.000 0.260 136 M C 2.392 178.577 176.300 -0.193 0.000 1.068 136 M CA 1.876 57.102 55.300 -0.123 0.000 1.109 136 M CB -0.427 32.115 32.600 -0.096 0.000 1.342 136 M HN 0.317 nan 8.290 nan 0.000 0.405 137 K N 1.006 121.169 120.400 -0.395 0.000 2.032 137 K HA -0.222 4.100 4.320 0.002 0.000 0.209 137 K C 1.820 178.323 176.600 -0.161 0.000 1.048 137 K CA 2.007 58.088 56.287 -0.343 0.000 0.927 137 K CB -0.157 32.030 32.500 -0.522 0.000 0.712 137 K HN 0.539 nan 8.250 nan 0.000 0.441 138 E N -0.019 120.099 120.200 -0.137 0.000 2.347 138 E HA -0.176 4.175 4.350 0.002 0.000 0.196 138 E C 1.391 177.969 176.600 -0.037 0.000 1.008 138 E CA 0.717 57.077 56.400 -0.066 0.000 0.852 138 E CB -0.008 29.663 29.700 -0.047 0.000 0.783 138 E HN 0.273 nan 8.360 nan 0.000 0.505 139 R N 0.481 120.958 120.500 -0.039 0.000 2.334 139 R HA 0.076 4.418 4.340 0.002 0.000 0.220 139 R C 0.094 176.388 176.300 -0.011 0.000 0.917 139 R CA 0.308 56.401 56.100 -0.012 0.000 1.073 139 R CB -0.118 30.184 30.300 0.003 0.000 1.056 139 R HN 0.097 nan 8.270 nan 0.000 0.506 140 N N 0.334 119.019 118.700 -0.024 0.000 2.754 140 N HA -0.154 4.588 4.740 0.002 0.000 0.248 140 N C -1.279 174.232 175.510 0.002 0.000 1.093 140 N CA 0.414 53.458 53.050 -0.010 0.000 0.699 140 N CB -0.998 37.488 38.487 -0.002 0.000 1.016 140 N HN -0.046 nan 8.380 nan 0.000 0.552 141 V N 1.006 120.920 119.914 -0.000 0.000 2.389 141 V HA 0.135 4.256 4.120 0.002 0.000 0.264 141 V C 1.168 177.289 176.094 0.044 0.000 1.049 141 V CA 0.081 62.396 62.300 0.026 0.000 0.932 141 V CB 1.385 33.233 31.823 0.041 0.000 1.011 141 V HN 0.282 nan 8.190 nan 0.000 0.475 142 D N 2.825 123.262 120.400 0.061 0.000 2.369 142 D HA 0.020 4.661 4.640 0.002 0.000 0.211 142 D C 0.783 177.160 176.300 0.129 0.000 1.077 142 D CA 0.296 54.356 54.000 0.100 0.000 0.842 142 D CB 0.431 41.301 40.800 0.117 0.000 0.947 142 D HN 0.726 nan 8.370 nan 0.000 0.509 143 D N -1.429 119.036 120.400 0.108 0.000 2.692 143 D HA 0.193 4.835 4.640 0.002 0.000 0.290 143 D C 0.891 177.326 176.300 0.226 0.000 1.455 143 D CA -0.524 53.544 54.000 0.114 0.000 0.796 143 D CB -0.320 40.486 40.800 0.011 0.000 1.131 143 D HN 0.050 nan 8.370 nan 0.000 0.467 144 G N -0.390 108.555 108.800 0.242 0.000 2.611 144 G HA2 0.368 4.329 3.960 0.002 0.000 0.273 144 G HA3 0.368 4.329 3.960 0.002 0.000 0.273 144 G C -0.963 174.118 174.900 0.302 0.000 1.305 144 G CA -0.429 44.877 45.100 0.344 0.000 1.010 144 G HN 0.405 nan 8.290 nan 0.000 0.509 145 H N -1.532 117.622 119.070 0.141 0.000 2.966 145 H HA 0.457 5.014 4.556 0.002 0.000 0.347 145 H C -0.872 174.452 175.328 -0.007 0.000 1.048 145 H CA -0.793 55.282 56.048 0.044 0.000 1.295 145 H CB 1.523 31.247 29.762 -0.062 0.000 1.744 145 H HN 0.291 nan 8.280 nan 0.000 0.513 146 I N 6.638 127.385 120.570 0.294 0.000 2.362 146 I HA 0.308 4.479 4.170 0.002 0.000 0.289 146 I C -0.596 175.618 176.117 0.162 0.000 0.994 146 I CA -0.507 60.891 61.300 0.163 0.000 1.158 146 I CB 1.624 39.692 38.000 0.114 0.000 1.315 146 I HN 0.410 nan 8.210 nan 0.000 0.451 147 I N 6.090 126.682 120.570 0.037 0.000 2.410 147 I HA 0.323 4.494 4.170 0.002 0.000 0.286 147 I C -0.657 175.459 176.117 -0.002 0.000 1.009 147 I CA -0.680 60.613 61.300 -0.011 0.000 1.111 147 I CB 1.390 39.308 38.000 -0.137 0.000 1.262 147 I HN 0.493 nan 8.210 nan 0.000 0.443 148 N N 6.750 125.458 118.700 0.013 0.000 2.438 148 N HA 0.386 5.127 4.740 0.002 0.000 0.282 148 N C -0.495 175.020 175.510 0.008 0.000 1.037 148 N CA -0.509 52.547 53.050 0.011 0.000 0.942 148 N CB 2.048 40.541 38.487 0.010 0.000 1.136 148 N HN 0.374 nan 8.380 nan 0.000 0.481 149 I N 2.372 122.950 120.570 0.013 0.000 2.294 149 I HA 0.124 4.296 4.170 0.002 0.000 0.295 149 I C 1.033 177.161 176.117 0.017 0.000 1.098 149 I CA -0.211 61.100 61.300 0.018 0.000 1.277 149 I CB -0.563 37.454 38.000 0.028 0.000 1.434 149 I HN 0.432 nan 8.210 nan 0.000 0.498 150 N N 4.236 122.940 118.700 0.007 0.000 2.592 150 N HA 0.374 5.115 4.740 0.002 0.000 0.290 150 N C -0.354 175.145 175.510 -0.018 0.000 1.364 150 N CA -0.178 52.857 53.050 -0.026 0.000 0.878 150 N CB 1.188 39.659 38.487 -0.026 0.000 1.104 150 N HN 0.545 nan 8.380 nan 0.000 0.485 151 S N -1.285 114.394 115.700 -0.036 0.000 2.565 151 S HA 0.273 4.745 4.470 0.002 0.000 0.274 151 S C 0.648 175.276 174.600 0.046 0.000 1.144 151 S CA -0.537 57.664 58.200 0.001 0.000 0.849 151 S CB 0.286 63.479 63.200 -0.013 0.000 1.103 151 S HN 0.337 nan 8.310 nan 0.000 0.455 152 M N 2.012 121.672 119.600 0.100 0.000 2.267 152 M HA -0.023 4.459 4.480 0.002 0.000 0.263 152 M C 1.856 178.215 176.300 0.098 0.000 1.063 152 M CA 1.349 56.745 55.300 0.160 0.000 1.090 152 M CB -1.889 30.774 32.600 0.104 0.000 1.392 152 M HN 0.622 nan 8.290 nan 0.000 0.422 153 S N 0.313 116.048 115.700 0.059 0.000 2.547 153 S HA 0.008 4.480 4.470 0.002 0.000 0.235 153 S C 1.787 176.372 174.600 -0.025 0.000 0.980 153 S CA 0.880 59.120 58.200 0.067 0.000 0.941 153 S CB -0.502 62.779 63.200 0.134 0.000 0.763 153 S HN 0.694 nan 8.310 nan 0.000 0.532 154 G N -0.394 108.242 108.800 -0.273 0.000 2.985 154 G HA2 -0.009 3.952 3.960 0.002 0.000 0.209 154 G HA3 -0.009 3.952 3.960 0.002 0.000 0.209 154 G C 0.819 174.992 174.900 -1.212 0.000 1.165 154 G CA 0.071 44.805 45.100 -0.610 0.000 0.776 154 G HN 0.532 nan 8.290 nan 0.000 0.541 155 H N -0.609 118.216 119.070 -0.409 0.000 3.400 155 H HA 0.194 4.752 4.556 0.003 0.000 0.251 155 H C 0.819 176.048 175.328 -0.166 0.000 1.040 155 H CA 0.160 55.962 56.048 -0.410 0.000 1.175 155 H CB 1.178 30.823 29.762 -0.196 0.000 1.487 155 H HN 0.431 nan 8.280 nan 0.000 0.505 156 R N 0.264 120.849 120.500 0.142 0.000 2.668 156 R HA 0.530 4.871 4.340 0.002 0.000 0.272 156 R C -1.709 174.760 176.300 0.282 0.000 1.019 156 R CA -0.715 55.529 56.100 0.240 0.000 0.894 156 R CB 1.824 32.211 30.300 0.144 0.000 1.228 156 R HN -0.194 nan 8.270 nan 0.000 0.460 157 V N 4.101 124.144 119.914 0.215 0.000 2.333 157 V HA 0.281 4.403 4.120 0.002 0.000 0.274 157 V C 0.433 176.621 176.094 0.155 0.000 1.028 157 V CA -0.692 61.697 62.300 0.148 0.000 0.851 157 V CB 1.030 32.849 31.823 -0.006 0.000 1.000 157 V HN 0.544 nan 8.190 nan 0.000 0.456 158 L N 7.530 128.859 121.223 0.177 0.000 2.397 158 L HA 0.346 4.688 4.340 0.002 0.000 0.271 158 L C -1.461 175.518 176.870 0.181 0.000 1.148 158 L CA -1.513 53.414 54.840 0.147 0.000 0.825 158 L CB 1.126 43.252 42.059 0.113 0.000 1.117 158 L HN 0.447 nan 8.230 nan 0.000 0.456 159 P HA 0.075 nan 4.420 nan 0.000 0.238 159 P C -0.650 176.661 177.300 0.018 0.000 1.714 159 P CA -0.074 63.119 63.100 0.154 0.000 0.908 159 P CB -0.014 31.749 31.700 0.106 0.000 1.893 160 L N 0.110 121.267 121.223 -0.110 0.000 2.294 160 L HA 0.317 4.658 4.340 0.002 0.000 0.283 160 L C 1.272 177.858 176.870 -0.473 0.000 1.015 160 L CA 0.063 54.800 54.840 -0.172 0.000 0.831 160 L CB 1.202 43.224 42.059 -0.061 0.000 1.217 160 L HN -0.165 nan 8.230 nan 0.000 0.420 161 S N 2.569 118.059 115.700 -0.351 0.000 2.382 161 S HA -0.136 4.335 4.470 0.002 0.000 0.228 161 S C 1.720 176.217 174.600 -0.172 0.000 1.027 161 S CA 1.517 59.494 58.200 -0.372 0.000 0.991 161 S CB -0.281 62.901 63.200 -0.028 0.000 0.823 161 S HN 0.714 nan 8.310 nan 0.000 0.469 162 V N 1.107 120.980 119.914 -0.069 0.000 3.241 162 V HA 0.011 4.132 4.120 0.002 0.000 0.269 162 V C 1.640 177.760 176.094 0.043 0.000 1.151 162 V CA 1.551 63.859 62.300 0.012 0.000 1.158 162 V CB -1.519 30.303 31.823 -0.001 0.000 0.764 162 V HN 0.632 nan 8.190 nan 0.000 0.508 163 T N -4.801 109.767 114.554 0.023 0.000 3.085 163 T HA 0.265 4.617 4.350 0.002 0.000 0.264 163 T C 1.194 176.062 174.700 0.281 0.000 1.019 163 T CA 0.404 62.614 62.100 0.183 0.000 0.910 163 T CB -0.643 68.346 68.868 0.201 0.000 1.059 163 T HN 0.593 nan 8.240 nan 0.000 0.542 164 H N -0.169 119.018 119.070 0.196 0.000 2.321 164 H HA 0.043 4.601 4.556 0.002 0.000 0.300 164 H C 1.656 177.039 175.328 0.092 0.000 1.087 164 H CA 1.683 57.800 56.048 0.114 0.000 1.319 164 H CB -0.114 29.695 29.762 0.078 0.000 1.379 164 H HN 0.354 nan 8.280 nan 0.000 0.501 165 F N 0.453 120.515 119.950 0.187 0.000 2.134 165 F HA -0.272 4.257 4.527 0.002 0.000 0.299 165 F C 2.445 178.325 175.800 0.134 0.000 1.097 165 F CA 1.221 59.252 58.000 0.051 0.000 1.264 165 F CB -0.386 38.611 39.000 -0.004 0.000 1.001 165 F HN 0.132 nan 8.300 nan 0.000 0.479 166 Y N 0.198 120.684 120.300 0.309 0.000 2.114 166 Y HA -0.335 4.216 4.550 0.002 0.000 0.282 166 Y C 2.739 178.713 175.900 0.124 0.000 1.165 166 Y CA 1.967 60.210 58.100 0.237 0.000 1.148 166 Y CB -1.203 37.417 38.460 0.267 0.000 0.972 166 Y HN 0.130 nan 8.280 nan 0.000 0.504 167 S N -0.044 115.661 115.700 0.009 0.000 2.370 167 S HA -0.256 4.215 4.470 0.002 0.000 0.226 167 S C 2.266 176.783 174.600 -0.138 0.000 1.033 167 S CA 1.539 59.692 58.200 -0.079 0.000 1.011 167 S CB -0.945 62.311 63.200 0.092 0.000 0.852 167 S HN 0.690 nan 8.310 nan 0.000 0.457 168 A N 0.719 123.383 122.820 -0.261 0.000 1.933 168 A HA -0.088 4.234 4.320 0.002 0.000 0.218 168 A C 2.455 179.872 177.584 -0.277 0.000 1.175 168 A CA 2.377 54.183 52.037 -0.385 0.000 0.628 168 A CB -1.631 16.988 19.000 -0.636 0.000 0.814 168 A HN 0.802 nan 8.150 nan 0.000 0.444 169 T N -2.355 112.038 114.554 -0.268 0.000 2.788 169 T HA -0.124 4.228 4.350 0.002 0.000 0.268 169 T C 1.771 176.397 174.700 -0.123 0.000 1.044 169 T CA 1.470 63.499 62.100 -0.118 0.000 1.139 169 T CB -0.207 68.677 68.868 0.026 0.000 0.867 169 T HN 0.305 nan 8.240 nan 0.000 0.454 170 K N 0.213 120.478 120.400 -0.224 0.000 2.155 170 K HA 0.067 4.389 4.320 0.002 0.000 0.203 170 K C 1.990 178.505 176.600 -0.141 0.000 1.052 170 K CA 0.805 56.959 56.287 -0.220 0.000 0.948 170 K CB -0.655 31.633 32.500 -0.354 0.000 0.728 170 K HN 0.465 nan 8.250 nan 0.000 0.448 171 Y N 1.504 121.652 120.300 -0.254 0.000 2.165 171 Y HA -0.215 4.336 4.550 0.002 0.000 0.286 171 Y C 2.442 178.248 175.900 -0.156 0.000 1.155 171 Y CA 1.276 59.250 58.100 -0.210 0.000 1.164 171 Y CB -0.693 37.659 38.460 -0.181 0.000 0.978 171 Y HN 0.077 nan 8.280 nan 0.000 0.513 172 A N -0.596 122.240 122.820 0.027 0.000 1.908 172 A HA -0.180 4.142 4.320 0.002 0.000 0.218 172 A C 2.430 180.000 177.584 -0.023 0.000 1.181 172 A CA 2.064 54.104 52.037 0.004 0.000 0.627 172 A CB -1.242 17.773 19.000 0.025 0.000 0.818 172 A HN 0.249 nan 8.150 nan 0.000 0.445 173 V N -0.205 119.677 119.914 -0.052 0.000 2.407 173 V HA -0.241 3.881 4.120 0.002 0.000 0.248 173 V C 2.720 178.769 176.094 -0.076 0.000 1.055 173 V CA 2.439 64.702 62.300 -0.061 0.000 1.049 173 V CB -1.355 30.426 31.823 -0.071 0.000 0.662 173 V HN 0.623 nan 8.190 nan 0.000 0.455 174 T N 0.551 115.023 114.554 -0.136 0.000 2.684 174 T HA -0.218 4.133 4.350 0.002 0.000 0.267 174 T C 2.037 176.697 174.700 -0.066 0.000 1.036 174 T CA 1.864 63.884 62.100 -0.133 0.000 1.148 174 T CB -0.425 68.275 68.868 -0.280 0.000 0.863 174 T HN 0.595 nan 8.240 nan 0.000 0.436 175 A N 0.853 123.639 122.820 -0.056 0.000 1.929 175 A HA 0.127 4.449 4.320 0.002 0.000 0.216 175 A C 2.304 179.875 177.584 -0.022 0.000 1.176 175 A CA 0.919 52.939 52.037 -0.028 0.000 0.628 175 A CB -0.718 18.274 19.000 -0.013 0.000 0.816 175 A HN 0.465 nan 8.150 nan 0.000 0.444 176 L N -0.537 120.674 121.223 -0.021 0.000 2.083 176 L HA -0.153 4.188 4.340 0.002 0.000 0.209 176 L C 2.694 179.552 176.870 -0.021 0.000 1.083 176 L CA 1.713 56.542 54.840 -0.018 0.000 0.752 176 L CB -0.799 41.251 42.059 -0.014 0.000 0.899 176 L HN 0.337 nan 8.230 nan 0.000 0.433 177 T N -1.326 113.217 114.554 -0.018 0.000 2.821 177 T HA -0.179 4.172 4.350 0.002 0.000 0.267 177 T C 1.757 176.450 174.700 -0.013 0.000 1.046 177 T CA 1.331 63.425 62.100 -0.010 0.000 1.139 177 T CB -0.070 68.799 68.868 0.001 0.000 0.871 177 T HN 0.227 nan 8.240 nan 0.000 0.454 178 E N 1.411 121.603 120.200 -0.014 0.000 2.072 178 E HA -0.013 4.338 4.350 0.002 0.000 0.191 178 E C 2.362 178.946 176.600 -0.026 0.000 0.985 178 E CA 1.516 57.907 56.400 -0.017 0.000 0.801 178 E CB -0.946 28.746 29.700 -0.014 0.000 0.750 178 E HN 0.420 nan 8.360 nan 0.000 0.452 179 G N 0.757 109.539 108.800 -0.029 0.000 2.422 179 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 179 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 179 G C 1.510 176.378 174.900 -0.053 0.000 1.146 179 G CA 0.926 46.004 45.100 -0.037 0.000 0.769 179 G HN 0.355 nan 8.290 nan 0.000 0.547 180 L N 0.752 121.943 121.223 -0.052 0.000 2.017 180 L HA 0.038 4.379 4.340 0.002 0.000 0.208 180 L C 2.728 179.553 176.870 -0.075 0.000 1.073 180 L CA 2.336 57.134 54.840 -0.071 0.000 0.745 180 L CB -0.678 41.352 42.059 -0.048 0.000 0.894 180 L HN 0.249 nan 8.230 nan 0.000 0.432 181 R N -0.778 119.692 120.500 -0.050 0.000 2.096 181 R HA -0.248 4.093 4.340 0.002 0.000 0.240 181 R C 2.281 178.545 176.300 -0.060 0.000 1.139 181 R CA 2.301 58.372 56.100 -0.049 0.000 0.952 181 R CB -0.345 29.937 30.300 -0.031 0.000 0.854 181 R HN 0.586 nan 8.270 nan 0.000 0.436 182 Q N -0.033 119.734 119.800 -0.056 0.000 2.061 182 Q HA -0.193 4.148 4.340 0.002 0.000 0.204 182 Q C 2.031 177.984 176.000 -0.078 0.000 0.984 182 Q CA 2.091 57.860 55.803 -0.057 0.000 0.846 182 Q CB -0.042 28.668 28.738 -0.047 0.000 0.902 182 Q HN 0.534 nan 8.270 nan 0.000 0.421 183 E N 0.372 120.512 120.200 -0.101 0.000 2.150 183 E HA -0.144 4.208 4.350 0.002 0.000 0.193 183 E C 2.010 178.510 176.600 -0.166 0.000 0.985 183 E CA 0.712 57.030 56.400 -0.137 0.000 0.814 183 E CB -0.037 29.556 29.700 -0.178 0.000 0.752 183 E HN 0.353 nan 8.360 nan 0.000 0.466 184 L N 0.548 121.676 121.223 -0.159 0.000 2.156 184 L HA -0.108 4.234 4.340 0.002 0.000 0.208 184 L C 2.715 179.523 176.870 -0.104 0.000 1.095 184 L CA 0.810 55.567 54.840 -0.139 0.000 0.770 184 L CB -0.331 41.670 42.059 -0.097 0.000 0.914 184 L HN 0.048 nan 8.230 nan 0.000 0.439 185 R N 0.682 121.125 120.500 -0.096 0.000 2.075 185 R HA -0.217 4.124 4.340 0.002 0.000 0.232 185 R C 2.231 178.482 176.300 -0.082 0.000 1.126 185 R CA 1.779 57.823 56.100 -0.093 0.000 0.963 185 R CB -0.131 30.127 30.300 -0.070 0.000 0.858 185 R HN 0.378 nan 8.270 nan 0.000 0.435 186 E N -0.082 120.073 120.200 -0.074 0.000 2.110 186 E HA -0.160 4.191 4.350 0.002 0.000 0.193 186 E C 1.380 177.949 176.600 -0.052 0.000 0.988 186 E CA 1.144 57.508 56.400 -0.059 0.000 0.804 186 E CB -0.086 29.578 29.700 -0.060 0.000 0.745 186 E HN 0.484 nan 8.360 nan 0.000 0.458 187 A N 0.328 123.111 122.820 -0.061 0.000 2.239 187 A HA -0.069 4.252 4.320 0.002 0.000 0.209 187 A C 0.542 178.117 177.584 -0.014 0.000 1.171 187 A CA 0.686 52.709 52.037 -0.022 0.000 0.768 187 A CB -0.243 18.752 19.000 -0.008 0.000 0.790 187 A HN 0.430 nan 8.150 nan 0.000 0.478 188 Q N -0.313 119.453 119.800 -0.057 0.000 2.478 188 Q HA -0.155 4.187 4.340 0.002 0.000 0.286 188 Q C 0.127 176.056 176.000 -0.118 0.000 1.299 188 Q CA 0.778 56.530 55.803 -0.085 0.000 0.826 188 Q CB -2.590 26.125 28.738 -0.039 0.000 1.199 188 Q HN 0.879 nan 8.270 nan 0.000 0.451 189 T N -4.369 110.098 114.554 -0.146 0.000 2.949 189 T HA 0.576 4.928 4.350 0.002 0.000 0.287 189 T C 0.050 174.545 174.700 -0.342 0.000 1.034 189 T CA -0.741 61.285 62.100 -0.124 0.000 1.018 189 T CB 1.219 70.117 68.868 0.049 0.000 1.135 189 T HN 0.304 nan 8.240 nan 0.000 0.532 190 H N -0.302 118.788 119.070 0.032 0.000 2.487 190 H HA 0.463 5.020 4.556 0.002 0.000 0.290 190 H C -0.039 175.295 175.328 0.011 0.000 1.081 190 H CA -0.453 55.604 56.048 0.015 0.000 1.116 190 H CB -0.370 29.399 29.762 0.011 0.000 1.560 190 H HN 0.421 nan 8.280 nan 0.000 0.548 191 I N 1.986 122.605 120.570 0.082 0.000 2.556 191 I HA 0.047 4.219 4.170 0.002 0.000 0.284 191 I C 0.378 176.483 176.117 -0.020 0.000 1.114 191 I CA 0.212 61.555 61.300 0.072 0.000 1.418 191 I CB 0.538 38.620 38.000 0.136 0.000 1.394 191 I HN 0.192 nan 8.210 nan 0.000 0.552 192 R N 5.074 125.493 120.500 -0.135 0.000 2.486 192 R HA 0.794 5.135 4.340 0.002 0.000 0.286 192 R C -0.709 175.467 176.300 -0.206 0.000 0.999 192 R CA -0.805 55.104 56.100 -0.319 0.000 0.993 192 R CB 1.638 31.462 30.300 -0.793 0.000 1.084 192 R HN 0.702 nan 8.270 nan 0.000 0.487 193 A N 1.572 124.339 122.820 -0.089 0.000 2.356 193 A HA 0.655 4.976 4.320 0.002 0.000 0.310 193 A C -0.834 176.800 177.584 0.084 0.000 1.075 193 A CA -0.552 51.507 52.037 0.038 0.000 0.746 193 A CB 1.851 20.857 19.000 0.010 0.000 1.221 193 A HN 0.600 nan 8.150 nan 0.000 0.443 194 T N 1.054 115.692 114.554 0.140 0.000 2.916 194 T HA 0.580 4.931 4.350 0.002 0.000 0.305 194 T C -0.412 174.326 174.700 0.063 0.000 1.119 194 T CA -0.333 61.837 62.100 0.116 0.000 1.008 194 T CB 1.034 70.012 68.868 0.183 0.000 1.129 194 T HN 1.386 nan 8.240 nan 0.000 0.480 195 C N 2.003 121.333 119.300 0.049 0.000 2.562 195 C HA 0.897 5.359 4.460 0.002 0.000 0.332 195 C C -0.619 174.395 174.990 0.040 0.000 1.201 195 C CA -1.061 57.980 59.018 0.038 0.000 1.803 195 C CB 0.064 27.826 27.740 0.037 0.000 2.328 195 C HN 0.755 nan 8.230 nan 0.000 0.500 196 I N 2.586 123.175 120.570 0.031 0.000 2.404 196 I HA 0.370 4.542 4.170 0.002 0.000 0.293 196 I C -0.035 176.109 176.117 0.045 0.000 0.992 196 I CA -0.032 61.287 61.300 0.032 0.000 1.149 196 I CB 1.622 39.631 38.000 0.015 0.000 1.315 196 I HN 0.853 nan 8.210 nan 0.000 0.446 197 S N 7.385 123.120 115.700 0.058 0.000 2.269 197 S HA 0.407 4.879 4.470 0.002 0.000 0.194 197 S C -2.492 172.141 174.600 0.055 0.000 1.547 197 S CA -1.116 57.139 58.200 0.091 0.000 1.186 197 S CB 0.806 64.133 63.200 0.211 0.000 1.069 197 S HN 0.402 nan 8.310 nan 0.000 0.473 198 P HA 0.352 nan 4.420 nan 0.000 0.281 198 P C 0.708 178.022 177.300 0.023 0.000 1.249 198 P CA -0.168 62.943 63.100 0.018 0.000 0.810 198 P CB 0.616 32.318 31.700 0.003 0.000 1.008 199 G N 0.686 109.499 108.800 0.021 0.000 2.546 199 G HA2 0.228 4.189 3.960 0.002 0.000 0.239 199 G HA3 0.228 4.189 3.960 0.002 0.000 0.239 199 G C -0.427 174.483 174.900 0.016 0.000 1.476 199 G CA -0.448 44.668 45.100 0.026 0.000 1.064 199 G HN 0.490 nan 8.290 nan 0.000 0.561 200 V N -0.383 119.552 119.914 0.034 0.000 2.585 200 V HA 0.403 4.524 4.120 0.002 0.000 0.296 200 V C -0.259 175.873 176.094 0.063 0.000 1.035 200 V CA -0.082 62.256 62.300 0.062 0.000 1.084 200 V CB 0.769 32.658 31.823 0.111 0.000 0.953 200 V HN 0.361 nan 8.190 nan 0.000 0.483 201 V N 6.181 126.130 119.914 0.059 0.000 2.540 201 V HA 0.390 4.511 4.120 0.002 0.000 0.302 201 V C 0.053 176.109 176.094 -0.064 0.000 1.035 201 V CA -0.741 61.561 62.300 0.002 0.000 0.873 201 V CB 1.763 33.576 31.823 -0.017 0.000 0.992 201 V HN 0.953 nan 8.190 nan 0.000 0.428 202 E N 3.432 123.484 120.200 -0.247 0.000 1.944 202 E HA 0.354 4.705 4.350 0.002 0.000 0.272 202 E C 0.218 176.577 176.600 -0.403 0.000 1.195 202 E CA 0.039 56.012 56.400 -0.712 0.000 0.926 202 E CB 0.354 29.733 29.700 -0.535 0.000 1.051 202 E HN 0.964 nan 8.360 nan 0.000 0.404 203 T N 0.578 114.971 114.554 -0.268 0.000 2.550 203 T HA 0.184 4.536 4.350 0.002 0.000 0.256 203 T C 0.719 175.569 174.700 0.251 0.000 0.866 203 T CA -0.687 61.432 62.100 0.031 0.000 1.163 203 T CB 0.784 69.724 68.868 0.119 0.000 1.460 203 T HN 0.212 nan 8.240 nan 0.000 0.498 204 Q N -0.499 119.477 119.800 0.294 0.000 2.360 204 Q HA 0.309 4.651 4.340 0.002 0.000 0.202 204 Q C 1.280 177.544 176.000 0.439 0.000 0.915 204 Q CA -0.061 55.985 55.803 0.405 0.000 0.943 204 Q CB -0.292 28.565 28.738 0.198 0.000 1.064 204 Q HN 0.720 nan 8.270 nan 0.000 0.511 205 F N 1.484 121.592 119.950 0.264 0.000 2.095 205 F HA -0.258 4.270 4.527 0.002 0.000 0.298 205 F C 2.015 177.865 175.800 0.082 0.000 1.104 205 F CA 1.787 59.873 58.000 0.144 0.000 1.232 205 F CB 0.072 39.138 39.000 0.110 0.000 0.987 205 F HN 0.121 nan 8.300 nan 0.000 0.475 206 A N -0.604 122.440 122.820 0.373 0.000 2.014 206 A HA -0.103 4.218 4.320 0.002 0.000 0.218 206 A C 1.939 179.449 177.584 -0.123 0.000 1.163 206 A CA 1.205 53.244 52.037 0.004 0.000 0.652 206 A CB -1.364 17.394 19.000 -0.404 0.000 0.808 206 A HN 0.447 nan 8.150 nan 0.000 0.449 207 F N 0.366 120.389 119.950 0.122 0.000 2.234 207 F HA -0.072 4.456 4.527 0.002 0.000 0.299 207 F C 2.274 178.071 175.800 -0.005 0.000 1.087 207 F CA 1.673 59.719 58.000 0.077 0.000 1.340 207 F CB -0.085 38.978 39.000 0.105 0.000 1.031 207 F HN 0.134 nan 8.300 nan 0.000 0.500 208 K N -0.257 120.190 120.400 0.078 0.000 2.044 208 K HA -0.104 4.217 4.320 0.002 0.000 0.204 208 K C 1.955 178.443 176.600 -0.186 0.000 1.049 208 K CA 0.974 57.222 56.287 -0.065 0.000 0.945 208 K CB -0.591 31.832 32.500 -0.128 0.000 0.724 208 K HN 0.108 nan 8.250 nan 0.000 0.440 209 L N 1.276 122.292 121.223 -0.347 0.000 1.990 209 L HA -0.184 4.158 4.340 0.002 0.000 0.213 209 L C 1.001 177.615 176.870 -0.426 0.000 1.072 209 L CA 1.943 56.504 54.840 -0.465 0.000 0.755 209 L CB -0.411 41.274 42.059 -0.625 0.000 0.889 209 L HN 0.279 nan 8.230 nan 0.000 0.432 210 H N 0.770 119.767 119.070 -0.121 0.000 2.540 210 H HA 0.158 4.715 4.556 0.003 0.000 0.264 210 H C 0.699 176.003 175.328 -0.040 0.000 1.427 210 H CA 0.457 56.449 56.048 -0.093 0.000 1.103 210 H CB -0.438 29.241 29.762 -0.138 0.000 1.572 210 H HN 0.601 nan 8.280 nan 0.000 0.511 211 D N -0.751 119.667 120.400 0.030 0.000 2.350 211 D HA -0.101 4.541 4.640 0.002 0.000 0.216 211 D C 1.018 177.348 176.300 0.049 0.000 0.968 211 D CA 0.254 54.283 54.000 0.047 0.000 0.894 211 D CB 0.253 41.057 40.800 0.007 0.000 0.909 211 D HN 0.023 nan 8.370 nan 0.000 0.520 212 K N -0.196 120.230 120.400 0.044 0.000 2.358 212 K HA 0.067 4.389 4.320 0.002 0.000 0.200 212 K C -0.219 176.404 176.600 0.039 0.000 1.030 212 K CA 0.032 56.339 56.287 0.033 0.000 1.097 212 K CB 0.478 32.988 32.500 0.017 0.000 0.862 212 K HN 0.169 nan 8.250 nan 0.000 0.534 213 D N -0.384 120.050 120.400 0.057 0.000 3.118 213 D HA 0.285 4.927 4.640 0.002 0.000 0.286 213 D C -2.442 173.868 176.300 0.016 0.000 1.255 213 D CA -1.949 52.065 54.000 0.022 0.000 0.748 213 D CB 1.170 41.964 40.800 -0.011 0.000 1.332 213 D HN -0.101 nan 8.370 nan 0.000 0.575 214 P HA -0.200 nan 4.420 nan 0.000 0.218 214 P C 1.325 178.665 177.300 0.067 0.000 1.152 214 P CA 2.074 65.265 63.100 0.152 0.000 0.857 214 P CB 0.355 32.163 31.700 0.179 0.000 0.787 215 E N 0.442 120.646 120.200 0.007 0.000 2.106 215 E HA -0.216 4.136 4.350 0.002 0.000 0.192 215 E C 1.964 178.483 176.600 -0.136 0.000 0.984 215 E CA 1.675 58.056 56.400 -0.033 0.000 0.806 215 E CB -1.266 28.418 29.700 -0.028 0.000 0.750 215 E HN 0.312 nan 8.360 nan 0.000 0.458 216 K N -0.450 119.817 120.400 -0.222 0.000 2.147 216 K HA 0.045 4.366 4.320 0.002 0.000 0.205 216 K C 2.397 178.700 176.600 -0.495 0.000 1.049 216 K CA 0.968 57.017 56.287 -0.397 0.000 0.936 216 K CB -0.234 31.907 32.500 -0.599 0.000 0.722 216 K HN 0.350 nan 8.250 nan 0.000 0.446 217 A N 0.949 123.491 122.820 -0.464 0.000 1.872 217 A HA -0.029 4.292 4.320 0.002 0.000 0.214 217 A C 2.322 179.460 177.584 -0.744 0.000 1.187 217 A CA 1.528 53.147 52.037 -0.698 0.000 0.614 217 A CB -0.857 17.532 19.000 -1.018 0.000 0.826 217 A HN 0.398 nan 8.150 nan 0.000 0.442 218 A N 0.022 122.603 122.820 -0.399 0.000 1.927 218 A HA 0.013 4.334 4.320 0.002 0.000 0.220 218 A C 2.447 179.987 177.584 -0.074 0.000 1.185 218 A CA 2.475 54.489 52.037 -0.039 0.000 0.639 218 A CB -0.987 18.085 19.000 0.119 0.000 0.820 218 A HN 1.139 nan 8.150 nan 0.000 0.451 219 A N -1.313 121.415 122.820 -0.153 0.000 2.014 219 A HA 0.019 4.340 4.320 0.002 0.000 0.218 219 A C 2.190 179.686 177.584 -0.147 0.000 1.163 219 A CA 1.941 53.908 52.037 -0.116 0.000 0.652 219 A CB -1.120 17.808 19.000 -0.120 0.000 0.808 219 A HN 0.458 nan 8.150 nan 0.000 0.449 220 T N -1.230 113.147 114.554 -0.295 0.000 2.778 220 T HA -0.187 4.164 4.350 0.002 0.000 0.269 220 T C 1.509 176.112 174.700 -0.162 0.000 1.050 220 T CA 1.904 63.806 62.100 -0.329 0.000 1.137 220 T CB -0.401 68.080 68.868 -0.646 0.000 0.860 220 T HN 0.723 nan 8.240 nan 0.000 0.468 221 Y N 0.202 120.484 120.300 -0.030 0.000 2.506 221 Y HA 0.238 4.789 4.550 0.002 0.000 0.287 221 Y C 3.161 179.075 175.900 0.023 0.000 1.147 221 Y CA 0.284 58.391 58.100 0.011 0.000 1.241 221 Y CB -0.106 38.383 38.460 0.048 0.000 1.279 221 Y HN 0.220 nan 8.280 nan 0.000 0.527 222 E N 1.402 121.711 120.200 0.181 0.000 2.106 222 E HA -0.239 4.112 4.350 0.002 0.000 0.192 222 E C 1.792 178.434 176.600 0.070 0.000 0.984 222 E CA 1.566 58.033 56.400 0.111 0.000 0.806 222 E CB -0.748 29.006 29.700 0.089 0.000 0.750 222 E HN 0.688 nan 8.360 nan 0.000 0.458 223 Q N -1.174 118.655 119.800 0.049 0.000 2.269 223 Q HA 0.249 4.591 4.340 0.002 0.000 0.201 223 Q C 1.268 177.289 176.000 0.034 0.000 0.946 223 Q CA 1.146 56.965 55.803 0.027 0.000 0.877 223 Q CB -0.084 28.654 28.738 0.001 0.000 0.963 223 Q HN 0.555 nan 8.270 nan 0.000 0.472 224 M N 1.001 120.633 119.600 0.053 0.000 2.472 224 M HA 0.689 5.170 4.480 0.002 0.000 0.331 224 M C -0.164 176.177 176.300 0.069 0.000 1.170 224 M CA -0.206 55.127 55.300 0.055 0.000 1.009 224 M CB 0.482 33.116 32.600 0.057 0.000 1.672 224 M HN 0.259 nan 8.290 nan 0.000 0.453 225 K N 0.961 121.391 120.400 0.050 0.000 2.412 225 K HA 0.547 4.869 4.320 0.002 0.000 0.281 225 K C -0.358 176.274 176.600 0.054 0.000 1.027 225 K CA 0.031 56.345 56.287 0.044 0.000 0.989 225 K CB -0.571 31.946 32.500 0.028 0.000 0.935 225 K HN 1.278 nan 8.250 nan 0.000 0.475 226 C N 1.650 120.980 119.300 0.050 0.000 2.719 226 C HA 0.688 5.150 4.460 0.002 0.000 0.327 226 C C 0.497 175.495 174.990 0.015 0.000 1.238 226 C CA -1.066 57.982 59.018 0.049 0.000 1.727 226 C CB 1.031 28.810 27.740 0.065 0.000 2.256 226 C HN 0.905 nan 8.230 nan 0.000 0.489 227 L N 1.752 122.980 121.223 0.009 0.000 2.466 227 L HA 0.353 4.695 4.340 0.002 0.000 0.257 227 L C 0.243 177.097 176.870 -0.028 0.000 1.189 227 L CA 0.072 54.908 54.840 -0.007 0.000 0.813 227 L CB 0.301 42.358 42.059 -0.004 0.000 1.118 227 L HN 0.531 nan 8.230 nan 0.000 0.471 228 K N 1.364 121.748 120.400 -0.027 0.000 2.208 228 K HA 0.335 4.656 4.320 0.002 0.000 0.247 228 K C -1.829 174.754 176.600 -0.027 0.000 0.953 228 K CA -2.118 54.147 56.287 -0.036 0.000 0.837 228 K CB 1.380 33.863 32.500 -0.028 0.000 1.131 228 K HN 0.108 nan 8.250 nan 0.000 0.431 229 P HA -0.152 nan 4.420 nan 0.000 0.217 229 P C 0.476 177.769 177.300 -0.012 0.000 1.148 229 P CA 1.360 64.452 63.100 -0.014 0.000 0.828 229 P CB 0.428 32.123 31.700 -0.007 0.000 0.783 230 E N -0.303 119.889 120.200 -0.013 0.000 2.209 230 E HA -0.167 4.185 4.350 0.002 0.000 0.196 230 E C 1.646 178.238 176.600 -0.013 0.000 0.993 230 E CA 1.149 57.541 56.400 -0.013 0.000 0.819 230 E CB -0.820 28.873 29.700 -0.011 0.000 0.745 230 E HN 0.337 nan 8.360 nan 0.000 0.477 231 D N -0.447 119.945 120.400 -0.013 0.000 2.149 231 D HA -0.084 4.558 4.640 0.002 0.000 0.201 231 D C 1.911 178.205 176.300 -0.009 0.000 0.972 231 D CA 0.744 54.736 54.000 -0.012 0.000 0.835 231 D CB -0.117 40.675 40.800 -0.013 0.000 0.966 231 D HN 0.082 nan 8.370 nan 0.000 0.476 232 V N 1.567 121.476 119.914 -0.009 0.000 2.427 232 V HA -0.167 3.955 4.120 0.002 0.000 0.248 232 V C 2.579 178.667 176.094 -0.011 0.000 1.051 232 V CA 1.561 63.857 62.300 -0.006 0.000 1.048 232 V CB -0.797 31.023 31.823 -0.005 0.000 0.666 232 V HN 0.152 nan 8.190 nan 0.000 0.456 233 A N -0.328 122.482 122.820 -0.016 0.000 1.902 233 A HA -0.207 4.114 4.320 0.002 0.000 0.217 233 A C 2.219 179.790 177.584 -0.022 0.000 1.181 233 A CA 1.642 53.663 52.037 -0.026 0.000 0.623 233 A CB -0.393 18.590 19.000 -0.028 0.000 0.818 233 A HN 0.514 nan 8.150 nan 0.000 0.443 234 E N -0.130 120.064 120.200 -0.010 0.000 2.106 234 E HA -0.120 4.231 4.350 0.002 0.000 0.192 234 E C 2.341 178.965 176.600 0.040 0.000 0.984 234 E CA 1.108 57.512 56.400 0.006 0.000 0.806 234 E CB -0.472 29.228 29.700 0.000 0.000 0.750 234 E HN 0.594 nan 8.360 nan 0.000 0.458 235 A N 1.067 123.908 122.820 0.034 0.000 1.902 235 A HA -0.136 4.186 4.320 0.002 0.000 0.217 235 A C 2.613 180.237 177.584 0.067 0.000 1.181 235 A CA 1.351 53.435 52.037 0.078 0.000 0.623 235 A CB -0.696 18.332 19.000 0.048 0.000 0.818 235 A HN 0.127 nan 8.150 nan 0.000 0.443 236 V N 0.678 120.587 119.914 -0.009 0.000 2.332 236 V HA -0.266 3.856 4.120 0.002 0.000 0.248 236 V C 2.449 178.481 176.094 -0.103 0.000 1.055 236 V CA 1.820 64.069 62.300 -0.084 0.000 1.038 236 V CB -0.680 31.079 31.823 -0.106 0.000 0.651 236 V HN 0.517 nan 8.190 nan 0.000 0.450 237 I N -0.488 120.053 120.570 -0.049 0.000 2.179 237 I HA -0.254 3.918 4.170 0.002 0.000 0.242 237 I C 2.417 178.539 176.117 0.009 0.000 1.088 237 I CA 2.006 63.283 61.300 -0.038 0.000 1.357 237 I CB -1.315 36.678 38.000 -0.011 0.000 1.051 237 I HN 0.466 nan 8.210 nan 0.000 0.409 238 Y N 1.919 122.195 120.300 -0.039 0.000 2.128 238 Y HA -0.225 4.326 4.550 0.003 0.000 0.284 238 Y C 2.571 178.467 175.900 -0.005 0.000 1.154 238 Y CA 1.667 59.758 58.100 -0.014 0.000 1.149 238 Y CB -0.774 37.677 38.460 -0.014 0.000 0.976 238 Y HN -0.088 nan 8.280 nan 0.000 0.505 239 V N 0.772 120.499 119.914 -0.312 0.000 2.287 239 V HA -0.334 3.787 4.120 0.002 0.000 0.248 239 V C 2.554 178.500 176.094 -0.246 0.000 1.053 239 V CA 2.213 64.295 62.300 -0.363 0.000 1.027 239 V CB -0.808 30.888 31.823 -0.211 0.000 0.646 239 V HN 0.480 nan 8.190 nan 0.000 0.447 240 L N -0.358 120.722 121.223 -0.238 0.000 2.141 240 L HA -0.096 4.246 4.340 0.002 0.000 0.209 240 L C 2.432 179.406 176.870 0.174 0.000 1.094 240 L CA 1.336 56.090 54.840 -0.144 0.000 0.763 240 L CB -0.479 41.319 42.059 -0.436 0.000 0.908 240 L HN 0.277 nan 8.230 nan 0.000 0.437 241 S N -1.010 114.718 115.700 0.047 0.000 2.489 241 S HA -0.055 4.417 4.470 0.002 0.000 0.228 241 S C 1.021 175.647 174.600 0.044 0.000 0.995 241 S CA 0.633 58.899 58.200 0.110 0.000 0.934 241 S CB -0.513 62.732 63.200 0.076 0.000 0.771 241 S HN 0.596 nan 8.310 nan 0.000 0.522 242 T N 2.460 116.965 114.554 -0.082 0.000 2.928 242 T HA 0.195 4.547 4.350 0.002 0.000 0.305 242 T C -2.602 172.080 174.700 -0.029 0.000 1.035 242 T CA -1.551 60.479 62.100 -0.116 0.000 1.145 242 T CB 0.019 68.743 68.868 -0.239 0.000 0.963 242 T HN -0.026 nan 8.240 nan 0.000 0.545 243 P HA 0.152 nan 4.420 nan 0.000 0.270 243 P C 0.863 178.117 177.300 -0.076 0.000 1.221 243 P CA -0.248 62.838 63.100 -0.024 0.000 0.788 243 P CB 0.238 31.976 31.700 0.063 0.000 0.904 244 A N 1.780 124.600 122.820 -0.001 0.000 2.019 244 A HA -0.200 4.122 4.320 0.002 0.000 0.219 244 A C 1.781 179.366 177.584 0.002 0.000 1.164 244 A CA 1.415 53.450 52.037 -0.004 0.000 0.644 244 A CB -1.462 17.519 19.000 -0.031 0.000 0.805 244 A HN 0.784 nan 8.150 nan 0.000 0.449 245 H N -1.342 117.716 119.070 -0.020 0.000 2.547 245 H HA 0.291 4.848 4.556 0.002 0.000 0.266 245 H C 0.159 175.495 175.328 0.014 0.000 0.988 245 H CA -0.036 56.010 56.048 -0.004 0.000 1.147 245 H CB -0.445 29.307 29.762 -0.016 0.000 1.365 245 H HN 0.407 nan 8.280 nan 0.000 0.589 246 I N 1.892 122.186 120.570 -0.459 0.000 2.359 246 I HA 0.169 4.340 4.170 0.002 0.000 0.294 246 I C -0.069 175.967 176.117 -0.134 0.000 0.987 246 I CA -0.534 60.584 61.300 -0.303 0.000 1.225 246 I CB 2.050 39.844 38.000 -0.344 0.000 1.366 246 I HN 0.063 nan 8.210 nan 0.000 0.466 247 Q N 6.826 126.583 119.800 -0.072 0.000 2.454 247 Q HA 0.348 4.690 4.340 0.002 0.000 0.255 247 Q C -1.038 174.955 176.000 -0.011 0.000 1.034 247 Q CA -0.837 54.938 55.803 -0.048 0.000 0.736 247 Q CB 1.039 29.751 28.738 -0.043 0.000 1.210 247 Q HN 0.488 nan 8.270 nan 0.000 0.500 248 I N 3.606 124.182 120.570 0.011 0.000 2.587 248 I HA 0.015 4.186 4.170 0.002 0.000 0.284 248 I C 1.336 177.484 176.117 0.052 0.000 1.134 248 I CA 0.689 62.012 61.300 0.039 0.000 1.410 248 I CB 0.467 38.492 38.000 0.042 0.000 1.392 248 I HN 0.864 nan 8.210 nan 0.000 0.545 249 G N 5.033 113.855 108.800 0.037 0.000 2.441 249 G HA2 -0.043 3.918 3.960 0.002 0.000 0.212 249 G HA3 -0.043 3.918 3.960 0.002 0.000 0.212 249 G C 0.179 175.100 174.900 0.035 0.000 1.164 249 G CA 0.423 45.541 45.100 0.030 0.000 0.811 249 G HN 0.593 nan 8.290 nan 0.000 0.535 250 D N -1.213 119.205 120.400 0.029 0.000 2.803 250 D HA 0.388 5.030 4.640 0.002 0.000 0.218 250 D C -1.389 174.923 176.300 0.019 0.000 1.245 250 D CA -0.584 53.428 54.000 0.021 0.000 0.821 250 D CB 1.640 42.433 40.800 -0.012 0.000 1.626 250 D HN -0.011 nan 8.370 nan 0.000 0.487 251 I N 2.770 123.355 120.570 0.025 0.000 2.411 251 I HA 0.248 4.419 4.170 0.002 0.000 0.284 251 I C -0.206 175.907 176.117 -0.007 0.000 1.012 251 I CA -0.608 60.704 61.300 0.020 0.000 1.119 251 I CB 1.735 39.768 38.000 0.055 0.000 1.261 251 I HN 0.120 nan 8.210 nan 0.000 0.448 252 Q N 7.753 127.526 119.800 -0.045 0.000 2.278 252 Q HA 0.661 5.003 4.340 0.002 0.000 0.257 252 Q C -0.563 175.416 176.000 -0.034 0.000 0.928 252 Q CA -0.397 55.371 55.803 -0.059 0.000 0.932 252 Q CB 2.115 30.772 28.738 -0.135 0.000 1.221 252 Q HN 0.626 nan 8.270 nan 0.000 0.434 253 M N 0.957 120.548 119.600 -0.014 0.000 2.433 253 M HA 0.676 5.158 4.480 0.002 0.000 0.290 253 M C -1.658 174.641 176.300 -0.002 0.000 1.173 253 M CA -0.706 54.587 55.300 -0.012 0.000 0.905 253 M CB 2.537 35.130 32.600 -0.011 0.000 1.692 253 M HN 0.399 nan 8.290 nan 0.000 0.462 254 R N 1.439 121.938 120.500 -0.003 0.000 2.808 254 R HA 0.729 5.070 4.340 0.002 0.000 0.272 254 R C -2.910 173.393 176.300 0.004 0.000 0.995 254 R CA -1.777 54.327 56.100 0.006 0.000 0.917 254 R CB 1.909 32.214 30.300 0.008 0.000 1.217 254 R HN 0.457 nan 8.270 nan 0.000 0.471 255 P HA 0.027 nan 4.420 nan 0.000 0.268 255 P C -0.607 176.697 177.300 0.007 0.000 1.205 255 P CA -0.032 63.075 63.100 0.010 0.000 0.771 255 P CB 0.398 32.110 31.700 0.021 0.000 0.858 256 T N 1.944 116.500 114.554 0.003 0.000 2.928 256 T HA 0.325 4.677 4.350 0.002 0.000 0.305 256 T C 1.452 176.156 174.700 0.005 0.000 1.035 256 T CA 1.226 63.326 62.100 0.001 0.000 1.145 256 T CB -0.165 68.702 68.868 -0.002 0.000 0.963 256 T HN 0.821 nan 8.240 nan 0.000 0.545 257 G N 2.555 111.358 108.800 0.004 0.000 2.184 257 G HA2 -0.301 3.660 3.960 0.002 0.000 0.264 257 G HA3 -0.301 3.660 3.960 0.002 0.000 0.264 257 G C 0.464 175.370 174.900 0.010 0.000 0.975 257 G CA 0.394 45.498 45.100 0.007 0.000 0.642 257 G HN 1.149 nan 8.290 nan 0.000 0.536 258 S N 0.000 115.708 115.700 0.013 0.000 2.498 258 S HA 0.000 4.471 4.470 0.002 0.000 0.327 258 S CA 0.000 58.210 58.200 0.017 0.000 1.107 258 S CB 0.000 63.213 63.200 0.022 0.000 0.593 258 S HN 0.000 nan 8.310 nan 0.000 0.517