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 2fto_1_X DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVFGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.650 176.600 0.083 0.000 0.988 2 K CA 0.000 56.342 56.287 0.091 0.000 0.838 2 K CB 0.000 32.536 32.500 0.060 0.000 1.064 3 Q N 0.231 120.085 119.800 0.090 0.000 2.124 3 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 3 Q C 1.728 177.788 176.000 0.099 0.000 0.977 3 Q CA 2.259 58.085 55.803 0.037 0.000 0.850 3 Q CB -0.334 28.326 28.738 -0.130 0.000 0.901 3 Q HN 0.456 nan 8.270 nan 0.000 0.429 4 Y N 0.413 120.752 120.300 0.064 0.000 2.220 4 Y HA -0.121 4.430 4.550 0.001 0.000 0.291 4 Y C 1.546 177.428 175.900 -0.029 0.000 1.129 4 Y CA 1.200 59.306 58.100 0.010 0.000 1.161 4 Y CB 0.082 38.547 38.460 0.009 0.000 0.997 4 Y HN 0.018 nan 8.280 nan 0.000 0.522 5 L N -0.041 121.168 121.223 -0.024 0.000 2.156 5 L HA -0.155 4.186 4.340 0.001 0.000 0.208 5 L C 2.259 179.055 176.870 -0.125 0.000 1.095 5 L CA 1.362 56.140 54.840 -0.102 0.000 0.770 5 L CB -0.555 41.513 42.059 0.016 0.000 0.914 5 L HN 0.257 nan 8.230 nan 0.000 0.439 6 E N 0.241 120.397 120.200 -0.073 0.000 2.118 6 E HA -0.269 4.081 4.350 0.001 0.000 0.195 6 E C 2.107 178.631 176.600 -0.126 0.000 0.992 6 E CA 1.262 57.623 56.400 -0.065 0.000 0.804 6 E CB -0.177 29.513 29.700 -0.017 0.000 0.741 6 E HN 0.275 nan 8.360 nan 0.000 0.458 7 L N 0.654 121.755 121.223 -0.203 0.000 2.027 7 L HA -0.158 4.183 4.340 0.001 0.000 0.206 7 L C 2.208 178.886 176.870 -0.320 0.000 1.074 7 L CA 1.685 56.323 54.840 -0.337 0.000 0.745 7 L CB -0.405 41.405 42.059 -0.414 0.000 0.898 7 L HN 0.129 nan 8.230 nan 0.000 0.433 8 M N -0.990 118.389 119.600 -0.368 0.000 2.089 8 M HA -0.311 4.170 4.480 0.001 0.000 0.257 8 M C 2.381 178.579 176.300 -0.170 0.000 1.071 8 M CA 2.349 57.481 55.300 -0.280 0.000 1.096 8 M CB -0.389 32.040 32.600 -0.286 0.000 1.330 8 M HN 0.408 nan 8.290 nan 0.000 0.403 9 Q N 0.542 120.259 119.800 -0.138 0.000 2.119 9 Q HA -0.148 4.192 4.340 0.001 0.000 0.201 9 Q C 1.822 177.779 176.000 -0.071 0.000 0.972 9 Q CA 1.716 57.471 55.803 -0.081 0.000 0.847 9 Q CB -0.181 28.526 28.738 -0.051 0.000 0.903 9 Q HN 0.359 nan 8.270 nan 0.000 0.433 10 K N -0.783 119.561 120.400 -0.094 0.000 2.063 10 K HA -0.130 4.190 4.320 0.001 0.000 0.208 10 K C 1.799 178.354 176.600 -0.075 0.000 1.048 10 K CA 1.568 57.807 56.287 -0.080 0.000 0.928 10 K CB -0.095 32.336 32.500 -0.115 0.000 0.713 10 K HN 0.163 nan 8.250 nan 0.000 0.442 11 V N 1.773 121.624 119.914 -0.105 0.000 2.343 11 V HA -0.251 3.870 4.120 0.001 0.000 0.247 11 V C 2.353 178.422 176.094 -0.043 0.000 1.051 11 V CA 1.556 63.813 62.300 -0.072 0.000 1.036 11 V CB -0.338 31.435 31.823 -0.084 0.000 0.654 11 V HN 0.333 nan 8.190 nan 0.000 0.451 12 L N -0.225 120.968 121.223 -0.050 0.000 2.046 12 L HA -0.182 4.159 4.340 0.001 0.000 0.208 12 L C 2.309 179.178 176.870 -0.002 0.000 1.077 12 L CA 1.600 56.424 54.840 -0.025 0.000 0.747 12 L CB -0.604 41.435 42.059 -0.033 0.000 0.896 12 L HN 0.357 nan 8.230 nan 0.000 0.432 13 D N -0.470 119.926 120.400 -0.007 0.000 2.194 13 D HA -0.115 4.526 4.640 0.001 0.000 0.204 13 D C 1.702 178.005 176.300 0.005 0.000 0.964 13 D CA 1.097 55.099 54.000 0.003 0.000 0.846 13 D CB 0.179 40.979 40.800 0.000 0.000 0.962 13 D HN 0.410 nan 8.370 nan 0.000 0.490 14 E N -0.296 119.904 120.200 0.000 0.000 2.572 14 E HA 0.217 4.568 4.350 0.001 0.000 0.220 14 E C 0.895 177.502 176.600 0.012 0.000 0.945 14 E CA -0.233 56.172 56.400 0.008 0.000 1.070 14 E CB 1.204 30.910 29.700 0.010 0.000 1.090 14 E HN 0.001 nan 8.360 nan 0.000 0.506 15 G N 1.279 110.083 108.800 0.007 0.000 2.441 15 G HA2 0.160 4.120 3.960 0.001 0.000 0.243 15 G HA3 0.160 4.120 3.960 0.001 0.000 0.243 15 G C -0.224 174.683 174.900 0.013 0.000 1.281 15 G CA 0.051 45.159 45.100 0.013 0.000 0.854 15 G HN -0.052 nan 8.290 nan 0.000 0.560 16 T N 0.948 115.511 114.554 0.015 0.000 2.902 16 T HA 0.354 4.705 4.350 0.001 0.000 0.283 16 T C 0.266 174.966 174.700 -0.001 0.000 1.009 16 T CA -0.617 61.488 62.100 0.008 0.000 1.051 16 T CB 0.830 69.703 68.868 0.008 0.000 0.999 16 T HN 0.524 nan 8.240 nan 0.000 0.474 17 Q N 2.886 122.683 119.800 -0.004 0.000 2.313 17 Q HA 0.289 4.630 4.340 0.001 0.000 0.266 17 Q C -0.478 175.511 176.000 -0.019 0.000 0.989 17 Q CA 0.192 55.988 55.803 -0.011 0.000 0.890 17 Q CB 0.919 29.654 28.738 -0.006 0.000 1.200 17 Q HN 0.453 nan 8.270 nan 0.000 0.396 18 K N 2.535 122.914 120.400 -0.034 0.000 2.468 18 K HA 0.254 4.575 4.320 0.001 0.000 0.252 18 K C -0.714 175.857 176.600 -0.048 0.000 0.932 18 K CA -0.591 55.670 56.287 -0.042 0.000 0.794 18 K CB 1.568 34.035 32.500 -0.055 0.000 1.241 18 K HN 0.561 nan 8.250 nan 0.000 0.428 19 N N 2.178 120.859 118.700 -0.033 0.000 2.371 19 N HA 0.030 4.771 4.740 0.001 0.000 0.243 19 N C -1.015 174.473 175.510 -0.037 0.000 1.287 19 N CA 0.675 53.711 53.050 -0.023 0.000 0.911 19 N CB 0.738 39.220 38.487 -0.009 0.000 1.142 19 N HN 0.691 nan 8.380 nan 0.000 0.451 20 D N -0.982 119.409 120.400 -0.014 0.000 2.570 20 D HA 0.115 4.756 4.640 0.001 0.000 0.244 20 D C 0.621 176.946 176.300 0.042 0.000 1.178 20 D CA -0.596 53.398 54.000 -0.011 0.000 0.881 20 D CB 1.557 42.325 40.800 -0.053 0.000 1.453 20 D HN 0.421 nan 8.370 nan 0.000 0.447 21 R N -0.067 120.468 120.500 0.058 0.000 2.159 21 R HA -0.238 4.103 4.340 0.001 0.000 0.252 21 R C 1.913 178.270 176.300 0.096 0.000 1.144 21 R CA 3.072 59.222 56.100 0.083 0.000 0.961 21 R CB -0.838 29.528 30.300 0.110 0.000 0.877 21 R HN 0.689 nan 8.270 nan 0.000 0.444 22 T N -3.297 111.332 114.554 0.126 0.000 3.072 22 T HA 0.090 4.441 4.350 0.001 0.000 0.266 22 T C 1.352 176.099 174.700 0.079 0.000 1.127 22 T CA 0.946 63.115 62.100 0.115 0.000 1.107 22 T CB 0.012 68.956 68.868 0.127 0.000 0.910 22 T HN 0.580 nan 8.240 nan 0.000 0.513 23 G N 0.164 109.009 108.800 0.075 0.000 2.148 23 G HA2 -0.295 3.665 3.960 0.001 0.000 0.254 23 G HA3 -0.295 3.665 3.960 0.001 0.000 0.254 23 G C 0.778 175.711 174.900 0.055 0.000 0.981 23 G CA 0.661 45.792 45.100 0.052 0.000 0.670 23 G HN 0.580 nan 8.290 nan 0.000 0.528 24 T N -0.202 114.406 114.554 0.091 0.000 3.010 24 T HA 0.460 4.811 4.350 0.001 0.000 0.252 24 T C 1.579 176.338 174.700 0.098 0.000 1.047 24 T CA 1.562 63.722 62.100 0.100 0.000 1.140 24 T CB 0.103 69.057 68.868 0.143 0.000 0.885 24 T HN 2.182 nan 8.240 nan 0.000 0.464 25 G N 1.719 110.573 108.800 0.090 0.000 2.785 25 G HA2 0.121 4.082 3.960 0.001 0.000 0.686 25 G HA3 0.121 4.082 3.960 0.001 0.000 0.686 25 G C -0.248 174.640 174.900 -0.020 0.000 1.155 25 G CA -0.548 44.565 45.100 0.021 0.000 0.760 25 G HN 0.788 nan 8.290 nan 0.000 0.624 26 T N -0.876 113.614 114.554 -0.106 0.000 2.883 26 T HA 0.771 5.122 4.350 0.001 0.000 0.296 26 T C -0.161 174.489 174.700 -0.083 0.000 1.117 26 T CA -1.013 60.981 62.100 -0.176 0.000 1.006 26 T CB 2.039 70.677 68.868 -0.384 0.000 1.191 26 T HN 0.992 nan 8.240 nan 0.000 0.508 27 L N 2.020 123.213 121.223 -0.050 0.000 2.289 27 L HA 0.685 5.026 4.340 0.001 0.000 0.285 27 L C 0.154 177.029 176.870 0.008 0.000 1.049 27 L CA -0.612 54.219 54.840 -0.016 0.000 0.804 27 L CB 1.692 43.748 42.059 -0.005 0.000 1.195 27 L HN 0.883 nan 8.230 nan 0.000 0.428 28 S N 4.600 120.313 115.700 0.023 0.000 2.547 28 S HA 0.741 5.212 4.470 0.001 0.000 0.281 28 S C -0.694 173.952 174.600 0.076 0.000 1.118 28 S CA -0.691 57.550 58.200 0.068 0.000 0.947 28 S CB 1.263 64.494 63.200 0.051 0.000 1.053 28 S HN 0.500 nan 8.310 nan 0.000 0.482 29 I N 1.207 121.838 120.570 0.102 0.000 3.067 29 I HA 0.763 4.934 4.170 0.001 0.000 0.312 29 I C -1.504 174.747 176.117 0.223 0.000 1.073 29 I CA -1.266 60.108 61.300 0.123 0.000 1.016 29 I CB 1.969 40.010 38.000 0.069 0.000 1.227 29 I HN 0.660 nan 8.210 nan 0.000 0.456 30 F N 2.462 122.436 119.950 0.039 0.000 2.460 30 F HA 0.706 5.234 4.527 0.001 0.000 0.341 30 F C 0.265 176.089 175.800 0.040 0.000 1.130 30 F CA 0.022 58.044 58.000 0.038 0.000 0.962 30 F CB 1.386 40.403 39.000 0.027 0.000 1.171 30 F HN 0.985 nan 8.300 nan 0.000 0.436 31 G N 4.119 112.633 108.800 -0.476 0.000 3.405 31 G HA2 -0.012 3.949 3.960 0.001 0.000 0.676 31 G HA3 -0.012 3.949 3.960 0.001 0.000 0.676 31 G C -1.787 173.052 174.900 -0.101 0.000 1.039 31 G CA -0.375 44.462 45.100 -0.438 0.000 0.855 31 G HN 1.229 nan 8.290 nan 0.000 0.443 32 H N 0.751 119.696 119.070 -0.208 0.000 3.046 32 H HA 0.792 5.349 4.556 0.001 0.000 0.361 32 H C -0.681 174.603 175.328 -0.074 0.000 1.235 32 H CA -0.376 55.637 56.048 -0.057 0.000 1.146 32 H CB 2.112 31.939 29.762 0.109 0.000 1.859 32 H HN 0.734 nan 8.280 nan 0.000 0.548 33 Q N 4.264 123.691 119.800 -0.622 0.000 2.315 33 Q HA 0.537 4.878 4.340 0.001 0.000 0.273 33 Q C -1.596 174.179 176.000 -0.374 0.000 1.053 33 Q CA -0.978 54.619 55.803 -0.343 0.000 0.817 33 Q CB 1.873 30.435 28.738 -0.293 0.000 1.326 33 Q HN 0.744 nan 8.270 nan 0.000 0.423 34 M N 1.276 120.826 119.600 -0.084 0.000 2.631 34 M HA 0.668 5.149 4.480 0.001 0.000 0.288 34 M C -1.610 174.521 176.300 -0.282 0.000 1.260 34 M CA -1.051 54.132 55.300 -0.195 0.000 0.842 34 M CB 2.727 35.236 32.600 -0.152 0.000 1.743 34 M HN 0.584 nan 8.290 nan 0.000 0.461 35 R N 1.349 121.577 120.500 -0.453 0.000 2.561 35 R HA 0.726 5.067 4.340 0.001 0.000 0.297 35 R C -2.329 173.645 176.300 -0.544 0.000 0.969 35 R CA -0.388 55.499 56.100 -0.355 0.000 0.879 35 R CB 1.769 31.944 30.300 -0.208 0.000 1.178 35 R HN 0.766 nan 8.270 nan 0.000 0.445 36 F N 2.547 122.511 119.950 0.023 0.000 2.460 36 F HA 0.315 4.842 4.527 0.001 0.000 0.341 36 F C 0.329 176.177 175.800 0.079 0.000 1.130 36 F CA -0.743 57.297 58.000 0.067 0.000 0.962 36 F CB 1.674 40.744 39.000 0.117 0.000 1.171 36 F HN 0.481 nan 8.300 nan 0.000 0.436 37 N N 4.217 123.026 118.700 0.182 0.000 2.401 37 N HA 0.183 4.924 4.740 0.001 0.000 0.255 37 N C 0.882 176.497 175.510 0.175 0.000 1.110 37 N CA -0.255 52.883 53.050 0.146 0.000 0.949 37 N CB 0.704 39.243 38.487 0.088 0.000 1.110 37 N HN 0.749 nan 8.380 nan 0.000 0.490 38 L N 2.737 124.066 121.223 0.176 0.000 2.362 38 L HA -0.151 4.190 4.340 0.001 0.000 0.219 38 L C 2.142 179.120 176.870 0.180 0.000 1.134 38 L CA 0.787 55.739 54.840 0.186 0.000 0.807 38 L CB -0.271 41.876 42.059 0.146 0.000 0.927 38 L HN 0.711 nan 8.230 nan 0.000 0.447 39 Q N -0.300 119.578 119.800 0.130 0.000 2.369 39 Q HA -0.157 4.184 4.340 0.001 0.000 0.206 39 Q C 1.027 177.096 176.000 0.115 0.000 0.963 39 Q CA 0.856 56.729 55.803 0.116 0.000 0.894 39 Q CB 0.010 28.798 28.738 0.084 0.000 0.965 39 Q HN 0.497 nan 8.270 nan 0.000 0.475 40 D N -0.170 120.302 120.400 0.120 0.000 2.323 40 D HA 0.107 4.748 4.640 0.001 0.000 0.209 40 D C 0.685 177.055 176.300 0.117 0.000 0.973 40 D CA 0.836 54.901 54.000 0.107 0.000 0.874 40 D CB 0.618 41.482 40.800 0.106 0.000 0.930 40 D HN 0.290 nan 8.370 nan 0.000 0.521 41 G N -0.340 108.548 108.800 0.146 0.000 2.347 41 G HA2 0.014 3.975 3.960 0.001 0.000 0.321 41 G HA3 0.014 3.975 3.960 0.001 0.000 0.321 41 G C -1.544 173.465 174.900 0.181 0.000 1.412 41 G CA -1.125 44.068 45.100 0.155 0.000 0.990 41 G HN 0.043 nan 8.290 nan 0.000 0.637 42 F N 3.152 123.100 119.950 -0.002 0.000 2.445 42 F HA 0.552 5.080 4.527 0.001 0.000 0.359 42 F C -1.313 174.426 175.800 -0.101 0.000 1.101 42 F CA -1.914 56.043 58.000 -0.071 0.000 1.177 42 F CB 1.589 40.480 39.000 -0.181 0.000 1.110 42 F HN 0.194 nan 8.300 nan 0.000 0.522 43 P HA 0.062 nan 4.420 nan 0.000 0.237 43 P C -0.988 175.914 177.300 -0.663 0.000 1.788 43 P CA 0.007 62.766 63.100 -0.568 0.000 1.061 43 P CB 0.328 31.584 31.700 -0.740 0.000 1.967 44 L N 4.435 125.418 121.223 -0.400 0.000 2.296 44 L HA 0.296 4.637 4.340 0.001 0.000 0.286 44 L C 0.143 176.920 176.870 -0.157 0.000 1.023 44 L CA -1.019 53.629 54.840 -0.319 0.000 0.812 44 L CB 1.775 43.672 42.059 -0.270 0.000 1.223 44 L HN 0.057 nan 8.230 nan 0.000 0.421 45 V N 2.558 122.344 119.914 -0.212 0.000 2.763 45 V HA 0.296 4.416 4.120 0.001 0.000 0.306 45 V C 0.918 177.066 176.094 0.092 0.000 1.059 45 V CA 0.786 62.996 62.300 -0.150 0.000 1.138 45 V CB 0.676 32.257 31.823 -0.403 0.000 0.940 45 V HN 1.027 nan 8.190 nan 0.000 0.489 46 T N -0.446 114.176 114.554 0.112 0.000 2.985 46 T HA 0.030 4.381 4.350 0.001 0.000 0.254 46 T C 1.265 176.069 174.700 0.173 0.000 1.021 46 T CA 0.603 62.795 62.100 0.154 0.000 0.957 46 T CB -0.364 68.589 68.868 0.142 0.000 1.047 46 T HN 1.038 nan 8.240 nan 0.000 0.511 47 T N 0.319 114.942 114.554 0.116 0.000 3.148 47 T HA 0.243 4.594 4.350 0.001 0.000 0.253 47 T C 0.398 175.115 174.700 0.029 0.000 1.134 47 T CA -0.222 61.902 62.100 0.041 0.000 1.051 47 T CB -0.503 68.340 68.868 -0.041 0.000 0.959 47 T HN 0.792 nan 8.240 nan 0.000 0.525 48 K N 0.019 120.447 120.400 0.046 0.000 2.551 48 K HA 0.484 4.805 4.320 0.001 0.000 0.269 48 K C -1.109 175.526 176.600 0.059 0.000 0.949 48 K CA -1.230 55.088 56.287 0.052 0.000 0.849 48 K CB 1.728 34.235 32.500 0.011 0.000 1.411 48 K HN -0.046 nan 8.250 nan 0.000 0.432 49 R N 1.947 122.485 120.500 0.062 0.000 2.370 49 R HA 0.175 4.516 4.340 0.001 0.000 0.309 49 R C -1.045 175.344 176.300 0.148 0.000 1.059 49 R CA -0.273 55.883 56.100 0.093 0.000 0.981 49 R CB 0.161 30.496 30.300 0.058 0.000 0.972 49 R HN 0.672 nan 8.270 nan 0.000 0.437 50 C N 4.024 123.458 119.300 0.222 0.000 2.350 50 C HA 0.195 4.656 4.460 0.001 0.000 0.348 50 C C 0.448 175.514 174.990 0.127 0.000 1.260 50 C CA -0.571 58.516 59.018 0.114 0.000 1.966 50 C CB 0.607 28.314 27.740 -0.056 0.000 2.380 50 C HN 0.772 nan 8.230 nan 0.000 0.535 51 H N 3.212 122.276 119.070 -0.010 0.000 3.109 51 H HA 0.122 4.679 4.556 0.001 0.000 0.266 51 H C 0.824 176.060 175.328 -0.153 0.000 1.334 51 H CA -0.184 55.860 56.048 -0.006 0.000 1.456 51 H CB 0.367 30.196 29.762 0.111 0.000 1.587 51 H HN 0.703 nan 8.280 nan 0.000 0.500 52 L N 3.700 124.773 121.223 -0.250 0.000 2.079 52 L HA -0.219 4.122 4.340 0.001 0.000 0.210 52 L C 2.882 179.600 176.870 -0.253 0.000 1.081 52 L CA 1.178 55.838 54.840 -0.301 0.000 0.752 52 L CB -0.276 41.648 42.059 -0.225 0.000 0.896 52 L HN 0.562 nan 8.230 nan 0.000 0.433 53 R N -0.416 119.876 120.500 -0.346 0.000 2.096 53 R HA -0.196 4.145 4.340 0.001 0.000 0.240 53 R C 2.364 178.584 176.300 -0.132 0.000 1.139 53 R CA 2.049 58.026 56.100 -0.205 0.000 0.952 53 R CB -0.168 29.860 30.300 -0.453 0.000 0.854 53 R HN 0.262 nan 8.270 nan 0.000 0.436 54 S N 0.490 116.060 115.700 -0.217 0.000 2.368 54 S HA -0.087 4.383 4.470 0.001 0.000 0.224 54 S C 1.907 176.539 174.600 0.052 0.000 1.029 54 S CA 1.290 59.547 58.200 0.095 0.000 0.988 54 S CB -0.161 63.297 63.200 0.431 0.000 0.838 54 S HN 0.287 nan 8.310 nan 0.000 0.462 55 I N 1.368 121.807 120.570 -0.220 0.000 2.142 55 I HA -0.199 3.971 4.170 0.001 0.000 0.240 55 I C 2.062 178.076 176.117 -0.171 0.000 1.078 55 I CA 1.322 62.444 61.300 -0.297 0.000 1.343 55 I CB -0.398 37.273 38.000 -0.549 0.000 1.046 55 I HN 0.243 nan 8.210 nan 0.000 0.405 56 I N -0.290 120.177 120.570 -0.172 0.000 2.179 56 I HA -0.307 3.864 4.170 0.001 0.000 0.242 56 I C 2.601 178.674 176.117 -0.074 0.000 1.088 56 I CA 1.312 62.498 61.300 -0.190 0.000 1.357 56 I CB -0.712 37.184 38.000 -0.173 0.000 1.051 56 I HN 0.311 nan 8.210 nan 0.000 0.409 57 H N 0.399 119.516 119.070 0.079 0.000 2.423 57 H HA -0.155 4.401 4.556 0.001 0.000 0.297 57 H C 2.091 177.517 175.328 0.163 0.000 1.075 57 H CA 1.337 57.481 56.048 0.161 0.000 1.342 57 H CB -0.064 29.715 29.762 0.028 0.000 1.395 57 H HN 0.450 nan 8.280 nan 0.000 0.530 58 E N 0.561 120.837 120.200 0.126 0.000 2.077 58 E HA -0.151 4.200 4.350 0.001 0.000 0.193 58 E C 2.203 178.601 176.600 -0.337 0.000 0.989 58 E CA 0.642 57.015 56.400 -0.045 0.000 0.800 58 E CB 0.021 29.706 29.700 -0.025 0.000 0.746 58 E HN 0.196 nan 8.360 nan 0.000 0.452 59 L N 0.853 121.957 121.223 -0.198 0.000 2.056 59 L HA -0.120 4.221 4.340 0.001 0.000 0.207 59 L C 2.182 179.091 176.870 0.065 0.000 1.078 59 L CA 1.338 56.113 54.840 -0.109 0.000 0.749 59 L CB -0.296 41.724 42.059 -0.065 0.000 0.901 59 L HN 0.174 nan 8.230 nan 0.000 0.433 60 L N -1.975 119.315 121.223 0.111 0.000 2.083 60 L HA -0.238 4.102 4.340 0.001 0.000 0.209 60 L C 2.402 179.339 176.870 0.112 0.000 1.083 60 L CA 1.630 56.576 54.840 0.176 0.000 0.752 60 L CB -0.878 41.332 42.059 0.252 0.000 0.899 60 L HN 0.518 nan 8.230 nan 0.000 0.433 61 W N 0.983 122.193 121.300 -0.150 0.000 2.355 61 W HA -0.212 4.449 4.660 0.001 0.000 0.309 61 W C 2.330 178.802 176.519 -0.079 0.000 1.206 61 W CA 1.435 58.627 57.345 -0.256 0.000 1.284 61 W CB -0.643 28.748 29.460 -0.116 0.000 1.145 61 W HN -0.042 nan 8.180 nan 0.000 0.502 62 F N 0.214 120.105 119.950 -0.098 0.000 2.091 62 F HA -0.314 4.213 4.527 0.001 0.000 0.299 62 F C 2.337 178.067 175.800 -0.116 0.000 1.103 62 F CA 1.253 59.010 58.000 -0.405 0.000 1.228 62 F CB -0.965 37.678 39.000 -0.596 0.000 0.984 62 F HN -0.176 nan 8.300 nan 0.000 0.477 63 L N -0.383 121.042 121.223 0.335 0.000 2.201 63 L HA -0.224 4.116 4.340 0.001 0.000 0.212 63 L C 2.207 179.264 176.870 0.311 0.000 1.105 63 L CA 1.111 56.222 54.840 0.452 0.000 0.775 63 L CB -0.583 41.750 42.059 0.458 0.000 0.913 63 L HN 0.230 nan 8.230 nan 0.000 0.440 64 Q N -0.277 119.585 119.800 0.104 0.000 2.369 64 Q HA -0.006 4.335 4.340 0.001 0.000 0.206 64 Q C 1.442 177.390 176.000 -0.087 0.000 0.963 64 Q CA 0.767 56.559 55.803 -0.019 0.000 0.894 64 Q CB 0.157 28.828 28.738 -0.112 0.000 0.965 64 Q HN 0.581 nan 8.270 nan 0.000 0.475 65 G N 1.325 110.064 108.800 -0.101 0.000 2.132 65 G HA2 -0.224 3.737 3.960 0.001 0.000 0.234 65 G HA3 -0.224 3.737 3.960 0.001 0.000 0.234 65 G C -0.502 174.252 174.900 -0.243 0.000 0.989 65 G CA 0.143 45.162 45.100 -0.135 0.000 0.676 65 G HN 0.313 nan 8.290 nan 0.000 0.522 66 D N 0.213 120.382 120.400 -0.386 0.000 2.210 66 D HA 0.628 5.268 4.640 0.001 0.000 0.249 66 D C 1.530 177.415 176.300 -0.691 0.000 1.062 66 D CA 0.544 54.301 54.000 -0.404 0.000 0.891 66 D CB 1.170 41.795 40.800 -0.291 0.000 1.186 66 D HN 0.321 nan 8.370 nan 0.000 0.432 67 T N -0.143 114.225 114.554 -0.309 0.000 3.111 67 T HA 0.171 4.522 4.350 0.001 0.000 0.284 67 T C 0.388 175.176 174.700 0.147 0.000 0.983 67 T CA -0.663 61.300 62.100 -0.228 0.000 0.900 67 T CB -0.157 68.579 68.868 -0.221 0.000 1.132 67 T HN 0.273 nan 8.240 nan 0.000 0.531 68 N N 1.899 120.753 118.700 0.256 0.000 2.443 68 N HA 0.304 5.045 4.740 0.001 0.000 0.295 68 N C 1.014 176.740 175.510 0.361 0.000 1.076 68 N CA -0.558 52.641 53.050 0.249 0.000 0.919 68 N CB 1.755 40.326 38.487 0.139 0.000 1.176 68 N HN 0.451 nan 8.380 nan 0.000 0.487 69 I N 0.644 121.282 120.570 0.113 0.000 3.564 69 I HA 0.151 4.322 4.170 0.001 0.000 0.294 69 I C 1.636 177.576 176.117 -0.295 0.000 1.289 69 I CA 0.042 61.245 61.300 -0.162 0.000 1.325 69 I CB -0.081 37.751 38.000 -0.281 0.000 1.039 69 I HN 0.369 nan 8.210 nan 0.000 0.474 70 A N 1.910 124.675 122.820 -0.091 0.000 1.883 70 A HA -0.292 4.029 4.320 0.001 0.000 0.217 70 A C 2.300 179.887 177.584 0.005 0.000 1.186 70 A CA 2.069 54.081 52.037 -0.042 0.000 0.624 70 A CB -1.211 17.819 19.000 0.050 0.000 0.822 70 A HN 0.691 nan 8.150 nan 0.000 0.444 71 Y N 0.691 120.984 120.300 -0.013 0.000 2.114 71 Y HA -0.249 4.302 4.550 0.001 0.000 0.282 71 Y C 1.970 177.789 175.900 -0.135 0.000 1.165 71 Y CA 2.091 60.189 58.100 -0.003 0.000 1.148 71 Y CB -0.348 38.211 38.460 0.164 0.000 0.972 71 Y HN 0.240 nan 8.280 nan 0.000 0.504 72 L N -0.903 120.136 121.223 -0.306 0.000 2.012 72 L HA -0.290 4.051 4.340 0.001 0.000 0.210 72 L C 2.508 179.248 176.870 -0.217 0.000 1.073 72 L CA 1.598 56.204 54.840 -0.390 0.000 0.748 72 L CB -0.954 40.851 42.059 -0.423 0.000 0.891 72 L HN 0.293 nan 8.230 nan 0.000 0.431 73 H N 0.156 119.091 119.070 -0.226 0.000 2.319 73 H HA -0.180 4.377 4.556 0.001 0.000 0.299 73 H C 2.190 177.394 175.328 -0.206 0.000 1.092 73 H CA 1.305 57.253 56.048 -0.168 0.000 1.302 73 H CB -0.298 29.410 29.762 -0.091 0.000 1.373 73 H HN 0.354 nan 8.280 nan 0.000 0.497 74 E N -0.058 120.082 120.200 -0.100 0.000 2.219 74 E HA -0.171 4.180 4.350 0.001 0.000 0.198 74 E C 0.637 177.063 176.600 -0.289 0.000 0.998 74 E CA 1.180 57.477 56.400 -0.172 0.000 0.818 74 E CB -0.092 29.497 29.700 -0.185 0.000 0.741 74 E HN 0.536 nan 8.360 nan 0.000 0.477 75 N N 0.254 118.689 118.700 -0.441 0.000 2.234 75 N HA 0.077 4.817 4.740 0.001 0.000 0.227 75 N C -1.006 174.248 175.510 -0.426 0.000 1.151 75 N CA -0.152 52.545 53.050 -0.589 0.000 0.865 75 N CB 0.675 38.458 38.487 -1.173 0.000 1.066 75 N HN 0.010 nan 8.380 nan 0.000 0.515 76 N N 0.154 118.703 118.700 -0.252 0.000 2.725 76 N HA -0.151 4.590 4.740 0.001 0.000 0.251 76 N C -1.242 174.212 175.510 -0.093 0.000 1.031 76 N CA 0.546 53.504 53.050 -0.153 0.000 0.720 76 N CB -1.212 37.201 38.487 -0.123 0.000 0.930 76 N HN 0.027 nan 8.380 nan 0.000 0.543 77 V N 0.870 120.730 119.914 -0.090 0.000 2.409 77 V HA 0.393 4.514 4.120 0.001 0.000 0.291 77 V C 1.221 177.354 176.094 0.066 0.000 1.020 77 V CA -0.030 62.266 62.300 -0.006 0.000 0.848 77 V CB 1.801 33.586 31.823 -0.063 0.000 0.990 77 V HN 0.439 nan 8.190 nan 0.000 0.430 78 T N 0.488 115.091 114.554 0.081 0.000 3.132 78 T HA 0.177 4.528 4.350 0.001 0.000 0.274 78 T C 1.274 176.044 174.700 0.116 0.000 1.011 78 T CA 0.251 62.416 62.100 0.109 0.000 0.899 78 T CB -0.304 68.576 68.868 0.020 0.000 1.089 78 T HN 0.585 nan 8.240 nan 0.000 0.543 79 I N -3.582 117.042 120.570 0.090 0.000 2.756 79 I HA 0.263 4.434 4.170 0.001 0.000 0.262 79 I C 1.470 177.581 176.117 -0.010 0.000 1.225 79 I CA 0.537 61.831 61.300 -0.009 0.000 1.472 79 I CB -0.419 37.518 38.000 -0.105 0.000 1.094 79 I HN 0.185 nan 8.210 nan 0.000 0.454 80 W N 1.408 122.828 121.300 0.199 0.000 3.132 80 W HA 0.186 4.847 4.660 0.002 0.000 0.364 80 W C 1.425 178.150 176.519 0.342 0.000 1.129 80 W CA -0.455 57.090 57.345 0.334 0.000 1.815 80 W CB 0.212 29.761 29.460 0.148 0.000 1.099 80 W HN 0.034 nan 8.180 nan 0.000 0.605 81 D N 0.736 121.355 120.400 0.365 0.000 2.149 81 D HA -0.195 4.446 4.640 0.001 0.000 0.198 81 D C 1.546 177.890 176.300 0.073 0.000 0.990 81 D CA 1.471 55.605 54.000 0.224 0.000 0.839 81 D CB -0.114 40.776 40.800 0.150 0.000 0.948 81 D HN 0.182 nan 8.370 nan 0.000 0.460 82 E N -0.785 119.303 120.200 -0.187 0.000 2.268 82 E HA -0.099 4.252 4.350 0.001 0.000 0.195 82 E C 1.434 177.664 176.600 -0.616 0.000 0.995 82 E CA 0.627 56.619 56.400 -0.680 0.000 0.836 82 E CB -0.070 28.758 29.700 -1.453 0.000 0.763 82 E HN 0.494 nan 8.360 nan 0.000 0.491 83 W N -0.109 121.318 121.300 0.212 0.000 3.103 83 W HA 0.485 5.146 4.660 0.001 0.000 0.325 83 W C 0.384 177.025 176.519 0.204 0.000 1.170 83 W CA -0.341 57.147 57.345 0.238 0.000 1.712 83 W CB 0.037 29.725 29.460 0.379 0.000 1.068 83 W HN -0.088 nan 8.180 nan 0.000 0.592 84 A N 2.226 125.246 122.820 0.334 0.000 2.371 84 A HA 0.256 4.577 4.320 0.001 0.000 0.257 84 A C 0.364 178.030 177.584 0.136 0.000 1.089 84 A CA -0.125 52.047 52.037 0.226 0.000 0.794 84 A CB 0.282 19.397 19.000 0.191 0.000 1.029 84 A HN 0.172 nan 8.150 nan 0.000 0.488 85 D N 1.000 121.464 120.400 0.108 0.000 2.376 85 D HA 0.171 4.812 4.640 0.001 0.000 0.268 85 D C 0.501 176.837 176.300 0.059 0.000 1.252 85 D CA 0.030 54.074 54.000 0.072 0.000 1.041 85 D CB 0.036 40.871 40.800 0.059 0.000 1.109 85 D HN 0.411 nan 8.370 nan 0.000 0.552 86 E N -1.165 119.062 120.200 0.044 0.000 2.208 86 E HA -0.058 4.293 4.350 0.001 0.000 0.193 86 E C 1.128 177.753 176.600 0.040 0.000 0.988 86 E CA 0.973 57.395 56.400 0.038 0.000 0.828 86 E CB -0.583 29.134 29.700 0.028 0.000 0.763 86 E HN 0.516 nan 8.360 nan 0.000 0.478 87 N N -0.315 118.408 118.700 0.040 0.000 2.398 87 N HA 0.136 4.877 4.740 0.001 0.000 0.188 87 N C 0.631 176.166 175.510 0.043 0.000 1.122 87 N CA 0.375 53.448 53.050 0.038 0.000 0.866 87 N CB 0.686 39.191 38.487 0.031 0.000 0.970 87 N HN 0.237 nan 8.380 nan 0.000 0.462 88 G N 0.599 109.429 108.800 0.050 0.000 2.148 88 G HA2 -0.233 3.727 3.960 0.001 0.000 0.254 88 G HA3 -0.233 3.727 3.960 0.001 0.000 0.254 88 G C -0.645 174.296 174.900 0.069 0.000 0.981 88 G CA -0.180 44.946 45.100 0.044 0.000 0.670 88 G HN 0.280 nan 8.290 nan 0.000 0.528 89 D N -0.508 119.935 120.400 0.072 0.000 2.225 89 D HA 0.548 5.189 4.640 0.001 0.000 0.249 89 D C 1.487 177.842 176.300 0.091 0.000 1.052 89 D CA -0.364 53.679 54.000 0.072 0.000 0.909 89 D CB 1.417 42.242 40.800 0.042 0.000 1.186 89 D HN 0.116 nan 8.370 nan 0.000 0.431 90 L N 0.836 122.103 121.223 0.074 0.000 2.731 90 L HA 0.261 4.602 4.340 0.001 0.000 0.240 90 L C 1.229 178.094 176.870 -0.008 0.000 1.120 90 L CA 0.071 54.949 54.840 0.064 0.000 0.913 90 L CB 0.117 42.194 42.059 0.030 0.000 1.213 90 L HN 0.636 nan 8.230 nan 0.000 0.515 91 G N 1.361 110.140 108.800 -0.035 0.000 2.728 91 G HA2 -0.175 3.785 3.960 0.001 0.000 0.294 91 G HA3 -0.175 3.785 3.960 0.001 0.000 0.294 91 G C -2.651 172.166 174.900 -0.137 0.000 1.342 91 G CA -0.647 44.407 45.100 -0.077 0.000 0.866 91 G HN -0.031 nan 8.290 nan 0.000 0.534 92 P HA 0.356 nan 4.420 nan 0.000 0.226 92 P C 1.010 178.143 177.300 -0.277 0.000 1.783 92 P CA 0.395 63.374 63.100 -0.203 0.000 0.980 92 P CB -0.213 31.373 31.700 -0.190 0.000 1.967 93 V N -2.129 117.594 119.914 -0.319 0.000 3.815 93 V HA 0.192 4.312 4.120 0.001 0.000 0.269 93 V C 1.667 177.458 176.094 -0.505 0.000 0.928 93 V CA -0.142 61.870 62.300 -0.481 0.000 0.912 93 V CB -1.181 30.349 31.823 -0.489 0.000 1.227 93 V HN 0.032 nan 8.190 nan 0.000 0.404 94 F N 1.501 121.147 119.950 -0.506 0.000 2.077 94 F HA -0.232 4.295 4.527 0.001 0.000 0.292 94 F C 2.713 177.991 175.800 -0.871 0.000 1.120 94 F CA 2.995 60.494 58.000 -0.834 0.000 1.246 94 F CB -1.733 36.396 39.000 -1.451 0.000 0.941 94 F HN 0.654 nan 8.300 nan 0.000 0.514 95 G N -0.977 107.489 108.800 -0.556 0.000 2.440 95 G HA2 -0.339 3.622 3.960 0.001 0.000 0.218 95 G HA3 -0.339 3.622 3.960 0.001 0.000 0.218 95 G C 1.537 176.334 174.900 -0.171 0.000 1.154 95 G CA 1.256 46.116 45.100 -0.399 0.000 0.767 95 G HN 0.363 nan 8.290 nan 0.000 0.552 96 K N 0.159 120.439 120.400 -0.200 0.000 2.057 96 K HA -0.068 4.253 4.320 0.001 0.000 0.207 96 K C 2.506 179.120 176.600 0.023 0.000 1.049 96 K CA 1.332 57.557 56.287 -0.103 0.000 0.931 96 K CB -0.177 32.233 32.500 -0.148 0.000 0.714 96 K HN 0.205 nan 8.250 nan 0.000 0.440 97 Q N -0.664 119.161 119.800 0.042 0.000 2.123 97 Q HA -0.105 4.235 4.340 0.001 0.000 0.199 97 Q C 1.931 178.223 176.000 0.487 0.000 0.966 97 Q CA 1.175 57.127 55.803 0.248 0.000 0.845 97 Q CB -0.385 28.478 28.738 0.209 0.000 0.907 97 Q HN 0.433 nan 8.270 nan 0.000 0.439 98 W N 1.248 122.644 121.300 0.160 0.000 2.381 98 W HA -0.056 4.605 4.660 0.001 0.000 0.301 98 W C 2.044 178.658 176.519 0.157 0.000 1.205 98 W CA 0.640 58.094 57.345 0.181 0.000 1.285 98 W CB -0.228 29.355 29.460 0.205 0.000 1.133 98 W HN 0.114 nan 8.180 nan 0.000 0.521 99 R N -1.019 119.691 120.500 0.351 0.000 2.237 99 R HA 0.313 4.654 4.340 0.001 0.000 0.195 99 R C 0.480 176.867 176.300 0.145 0.000 0.956 99 R CA 0.934 57.155 56.100 0.203 0.000 1.029 99 R CB -0.172 30.183 30.300 0.091 0.000 0.972 99 R HN 0.002 nan 8.270 nan 0.000 0.493 100 A N 0.058 122.986 122.820 0.179 0.000 3.368 100 A HA 0.097 4.417 4.320 0.001 0.000 0.211 100 A C -1.090 176.678 177.584 0.306 0.000 1.004 100 A CA -0.672 51.475 52.037 0.185 0.000 1.059 100 A CB -0.276 18.719 19.000 -0.007 0.000 1.298 100 A HN 0.303 nan 8.150 nan 0.000 0.613 101 W N 3.436 124.811 121.300 0.126 0.000 2.489 101 W HA 0.261 4.922 4.660 0.001 0.000 0.327 101 W C -2.910 173.663 176.519 0.091 0.000 1.436 101 W CA -1.252 56.150 57.345 0.094 0.000 1.315 101 W CB 0.623 30.122 29.460 0.066 0.000 1.373 101 W HN 0.304 nan 8.180 nan 0.000 0.557 102 P HA 0.087 nan 4.420 nan 0.000 0.281 102 P C -0.074 177.220 177.300 -0.010 0.000 1.252 102 P CA 0.181 63.240 63.100 -0.069 0.000 0.778 102 P CB 1.187 32.826 31.700 -0.102 0.000 0.895 103 T N 0.465 115.011 114.554 -0.012 0.000 2.927 103 T HA 0.423 4.774 4.350 0.001 0.000 0.281 103 T C -1.684 173.009 174.700 -0.012 0.000 0.998 103 T CA -1.961 60.182 62.100 0.072 0.000 1.019 103 T CB 0.270 69.177 68.868 0.065 0.000 1.061 103 T HN 0.080 nan 8.240 nan 0.000 0.518 104 P HA -0.072 nan 4.420 nan 0.000 0.215 104 P C 0.775 178.065 177.300 -0.017 0.000 1.157 104 P CA 1.277 64.376 63.100 -0.002 0.000 0.868 104 P CB -0.251 31.460 31.700 0.018 0.000 0.788 105 D N -1.981 118.411 120.400 -0.012 0.000 2.358 105 D HA 0.143 4.784 4.640 0.001 0.000 0.241 105 D C 1.254 177.531 176.300 -0.037 0.000 1.094 105 D CA 0.664 54.653 54.000 -0.018 0.000 0.907 105 D CB -1.026 39.769 40.800 -0.008 0.000 0.893 105 D HN 0.268 nan 8.370 nan 0.000 0.528 106 G N -0.280 108.477 108.800 -0.072 0.000 2.175 106 G HA2 -0.320 3.641 3.960 0.001 0.000 0.244 106 G HA3 -0.320 3.641 3.960 0.001 0.000 0.244 106 G C 0.324 175.123 174.900 -0.169 0.000 0.982 106 G CA -0.150 44.887 45.100 -0.106 0.000 0.641 106 G HN 0.463 nan 8.290 nan 0.000 0.527 107 R N -0.054 120.351 120.500 -0.157 0.000 2.546 107 R HA 0.676 5.017 4.340 0.001 0.000 0.266 107 R C -0.332 175.784 176.300 -0.307 0.000 1.086 107 R CA -0.566 55.455 56.100 -0.132 0.000 1.160 107 R CB 0.612 30.897 30.300 -0.026 0.000 1.138 107 R HN 0.374 nan 8.270 nan 0.000 0.567 108 H N 0.755 119.865 119.070 0.068 0.000 2.609 108 H HA 0.350 4.906 4.556 0.001 0.000 0.344 108 H C -0.590 174.796 175.328 0.097 0.000 1.040 108 H CA -0.547 55.557 56.048 0.093 0.000 1.216 108 H CB 1.616 31.412 29.762 0.057 0.000 1.529 108 H HN 0.302 nan 8.280 nan 0.000 0.519 109 I N 2.399 123.115 120.570 0.245 0.000 2.354 109 I HA 0.022 4.193 4.170 0.001 0.000 0.292 109 I C 0.242 176.457 176.117 0.163 0.000 0.989 109 I CA -0.506 60.883 61.300 0.149 0.000 1.188 109 I CB 1.432 39.467 38.000 0.060 0.000 1.342 109 I HN 0.436 nan 8.210 nan 0.000 0.457 110 D N 6.047 126.516 120.400 0.116 0.000 2.456 110 D HA 0.128 4.769 4.640 0.001 0.000 0.219 110 D C 0.760 177.123 176.300 0.105 0.000 1.126 110 D CA -0.019 54.057 54.000 0.125 0.000 0.890 110 D CB 1.046 41.906 40.800 0.100 0.000 1.025 110 D HN 0.506 nan 8.370 nan 0.000 0.511 111 Q N 2.675 122.537 119.800 0.104 0.000 2.224 111 Q HA -0.090 4.250 4.340 0.001 0.000 0.203 111 Q C 1.591 177.605 176.000 0.024 0.000 0.970 111 Q CA 0.704 56.515 55.803 0.013 0.000 0.865 111 Q CB 0.494 29.203 28.738 -0.048 0.000 0.922 111 Q HN 0.606 nan 8.270 nan 0.000 0.445 112 I N 0.165 120.812 120.570 0.128 0.000 2.353 112 I HA -0.169 4.002 4.170 0.001 0.000 0.248 112 I C 2.055 178.247 176.117 0.126 0.000 1.119 112 I CA 1.341 62.725 61.300 0.140 0.000 1.417 112 I CB -1.207 36.987 38.000 0.323 0.000 1.078 112 I HN 0.146 nan 8.210 nan 0.000 0.421 113 T N 0.691 115.370 114.554 0.208 0.000 2.821 113 T HA -0.119 4.232 4.350 0.001 0.000 0.267 113 T C 1.923 176.658 174.700 0.058 0.000 1.046 113 T CA 1.828 64.026 62.100 0.163 0.000 1.139 113 T CB -0.184 68.804 68.868 0.200 0.000 0.871 113 T HN 0.329 nan 8.240 nan 0.000 0.454 114 T N 1.790 116.364 114.554 0.034 0.000 2.708 114 T HA -0.082 4.269 4.350 0.001 0.000 0.266 114 T C 2.147 176.827 174.700 -0.033 0.000 1.037 114 T CA 0.944 63.039 62.100 -0.009 0.000 1.146 114 T CB -0.576 68.272 68.868 -0.033 0.000 0.865 114 T HN 0.128 nan 8.240 nan 0.000 0.435 115 V N 1.437 121.322 119.914 -0.047 0.000 2.287 115 V HA -0.153 3.968 4.120 0.001 0.000 0.248 115 V C 2.511 178.538 176.094 -0.111 0.000 1.053 115 V CA 1.541 63.794 62.300 -0.078 0.000 1.027 115 V CB -0.657 31.116 31.823 -0.083 0.000 0.646 115 V HN 0.427 nan 8.190 nan 0.000 0.447 116 L N -0.173 120.989 121.223 -0.103 0.000 2.042 116 L HA -0.255 4.086 4.340 0.001 0.000 0.210 116 L C 2.258 179.087 176.870 -0.069 0.000 1.076 116 L CA 2.244 57.021 54.840 -0.105 0.000 0.749 116 L CB -0.726 41.282 42.059 -0.085 0.000 0.893 116 L HN 0.458 nan 8.230 nan 0.000 0.432 117 N N -1.002 117.674 118.700 -0.041 0.000 2.120 117 N HA -0.217 4.523 4.740 0.001 0.000 0.188 117 N C 1.841 177.329 175.510 -0.037 0.000 1.024 117 N CA 1.011 54.043 53.050 -0.029 0.000 0.852 117 N CB -0.022 38.457 38.487 -0.014 0.000 1.003 117 N HN 0.404 nan 8.380 nan 0.000 0.424 118 Q N 0.521 120.295 119.800 -0.044 0.000 2.079 118 Q HA -0.064 4.277 4.340 0.001 0.000 0.200 118 Q C 2.062 178.033 176.000 -0.049 0.000 0.974 118 Q CA 0.877 56.656 55.803 -0.041 0.000 0.840 118 Q CB -0.044 28.672 28.738 -0.036 0.000 0.898 118 Q HN 0.420 nan 8.270 nan 0.000 0.430 119 L N 0.482 121.662 121.223 -0.071 0.000 2.093 119 L HA -0.189 4.152 4.340 0.001 0.000 0.208 119 L C 2.144 178.976 176.870 -0.063 0.000 1.085 119 L CA 1.224 56.016 54.840 -0.080 0.000 0.755 119 L CB -0.190 41.789 42.059 -0.133 0.000 0.904 119 L HN 0.132 nan 8.230 nan 0.000 0.435 120 K N -0.617 119.749 120.400 -0.057 0.000 2.228 120 K HA -0.007 4.314 4.320 0.001 0.000 0.202 120 K C 1.351 177.930 176.600 -0.035 0.000 1.051 120 K CA 0.721 56.982 56.287 -0.044 0.000 0.960 120 K CB 0.142 32.618 32.500 -0.040 0.000 0.743 120 K HN 0.333 nan 8.250 nan 0.000 0.458 121 N N -0.194 118.486 118.700 -0.033 0.000 2.257 121 N HA -0.036 4.705 4.740 0.001 0.000 0.200 121 N C -0.470 175.023 175.510 -0.028 0.000 1.163 121 N CA 0.439 53.472 53.050 -0.027 0.000 0.891 121 N CB 1.063 39.536 38.487 -0.022 0.000 1.067 121 N HN -0.008 nan 8.380 nan 0.000 0.497 122 D N 0.405 120.785 120.400 -0.032 0.000 3.220 122 D HA 0.159 4.800 4.640 0.001 0.000 0.309 122 D C -1.926 174.352 176.300 -0.037 0.000 1.276 122 D CA -1.277 52.705 54.000 -0.031 0.000 0.736 122 D CB 0.871 41.655 40.800 -0.026 0.000 1.304 122 D HN -0.034 nan 8.370 nan 0.000 0.582 123 P HA -0.066 nan 4.420 nan 0.000 0.222 123 P C 0.551 177.803 177.300 -0.081 0.000 1.147 123 P CA 0.725 63.790 63.100 -0.059 0.000 0.790 123 P CB 0.533 32.195 31.700 -0.063 0.000 0.780 124 D N -0.320 120.035 120.400 -0.075 0.000 2.363 124 D HA -0.016 4.625 4.640 0.001 0.000 0.220 124 D C 0.843 177.109 176.300 -0.057 0.000 0.994 124 D CA 0.447 54.392 54.000 -0.091 0.000 0.890 124 D CB -0.189 40.570 40.800 -0.067 0.000 0.906 124 D HN 0.134 nan 8.370 nan 0.000 0.530 125 S N 0.389 116.069 115.700 -0.032 0.000 2.552 125 S HA 0.006 4.477 4.470 0.001 0.000 0.289 125 S C 1.095 175.709 174.600 0.022 0.000 1.304 125 S CA -0.150 58.046 58.200 -0.006 0.000 1.063 125 S CB 0.620 63.816 63.200 -0.006 0.000 0.848 125 S HN 0.096 nan 8.310 nan 0.000 0.499 126 R N 2.749 123.270 120.500 0.035 0.000 2.388 126 R HA 0.209 4.550 4.340 0.001 0.000 0.247 126 R C 0.648 176.981 176.300 0.056 0.000 0.931 126 R CA 0.115 56.256 56.100 0.068 0.000 1.082 126 R CB 0.196 30.536 30.300 0.066 0.000 1.135 126 R HN 0.555 nan 8.270 nan 0.000 0.525 127 R N 0.538 121.056 120.500 0.031 0.000 2.662 127 R HA 0.284 4.625 4.340 0.001 0.000 0.396 127 R C -0.321 175.970 176.300 -0.015 0.000 1.096 127 R CA -0.147 55.956 56.100 0.006 0.000 1.081 127 R CB 0.648 30.942 30.300 -0.010 0.000 1.382 127 R HN 0.054 nan 8.270 nan 0.000 0.580 128 I N 2.260 122.843 120.570 0.022 0.000 2.243 128 I HA 0.230 4.401 4.170 0.001 0.000 0.297 128 I C -0.196 175.920 176.117 -0.002 0.000 1.161 128 I CA 0.221 61.544 61.300 0.039 0.000 1.298 128 I CB 0.052 38.127 38.000 0.127 0.000 1.475 128 I HN 0.033 nan 8.210 nan 0.000 0.561 129 I N 5.453 125.929 120.570 -0.156 0.000 2.647 129 I HA 0.477 4.648 4.170 0.001 0.000 0.295 129 I C -0.638 175.148 176.117 -0.551 0.000 1.078 129 I CA -0.931 60.123 61.300 -0.410 0.000 1.048 129 I CB 2.798 40.521 38.000 -0.461 0.000 1.239 129 I HN 0.031 nan 8.210 nan 0.000 0.421 130 V N 3.727 123.087 119.914 -0.923 0.000 2.540 130 V HA 0.480 4.600 4.120 0.001 0.000 0.302 130 V C -0.349 175.253 176.094 -0.821 0.000 1.035 130 V CA -0.512 61.236 62.300 -0.921 0.000 0.873 130 V CB 1.820 32.815 31.823 -1.381 0.000 0.992 130 V HN 0.746 nan 8.190 nan 0.000 0.428 131 S N 2.869 118.350 115.700 -0.365 0.000 2.500 131 S HA 0.722 5.193 4.470 0.001 0.000 0.301 131 S C 0.642 175.501 174.600 0.432 0.000 1.092 131 S CA 0.201 58.422 58.200 0.035 0.000 1.030 131 S CB 1.910 65.211 63.200 0.169 0.000 1.031 131 S HN 1.008 nan 8.310 nan 0.000 0.483 132 A N 4.326 127.485 122.820 0.564 0.000 2.267 132 A HA 0.232 4.553 4.320 0.001 0.000 0.213 132 A C 0.592 178.400 177.584 0.373 0.000 1.192 132 A CA -0.410 51.924 52.037 0.496 0.000 0.851 132 A CB -0.051 19.190 19.000 0.401 0.000 0.881 132 A HN 0.865 nan 8.150 nan 0.000 0.494 133 W N 2.136 123.644 121.300 0.346 0.000 1.864 133 W HA 0.229 4.890 4.660 0.001 0.000 0.425 133 W C -0.425 176.232 176.519 0.229 0.000 0.791 133 W CA -0.503 56.981 57.345 0.232 0.000 1.650 133 W CB -0.455 29.155 29.460 0.251 0.000 1.791 133 W HN 0.393 nan 8.180 nan 0.000 0.266 134 N N 2.836 121.370 118.700 -0.276 0.000 2.558 134 N HA 0.084 4.825 4.740 0.001 0.000 0.233 134 N C 0.986 176.196 175.510 -0.501 0.000 1.038 134 N CA -0.306 52.402 53.050 -0.569 0.000 0.934 134 N CB 1.053 38.844 38.487 -1.161 0.000 1.175 134 N HN 0.038 nan 8.380 nan 0.000 0.512 135 V N 3.253 123.004 119.914 -0.273 0.000 2.324 135 V HA -0.208 3.913 4.120 0.001 0.000 0.250 135 V C 2.259 178.225 176.094 -0.213 0.000 1.060 135 V CA 2.281 64.452 62.300 -0.214 0.000 1.042 135 V CB -0.670 31.175 31.823 0.036 0.000 0.650 135 V HN 0.851 nan 8.190 nan 0.000 0.450 136 G N -1.111 107.567 108.800 -0.203 0.000 2.598 136 G HA2 -0.115 3.846 3.960 0.001 0.000 0.215 136 G HA3 -0.115 3.846 3.960 0.001 0.000 0.215 136 G C 1.202 175.970 174.900 -0.219 0.000 1.131 136 G CA 0.450 45.444 45.100 -0.177 0.000 0.785 136 G HN 0.608 nan 8.290 nan 0.000 0.539 137 E N -0.518 119.500 120.200 -0.305 0.000 2.601 137 E HA 0.226 4.577 4.350 0.001 0.000 0.219 137 E C 1.954 178.379 176.600 -0.292 0.000 0.964 137 E CA -0.366 55.863 56.400 -0.285 0.000 1.050 137 E CB 0.356 29.858 29.700 -0.329 0.000 1.068 137 E HN 0.308 nan 8.360 nan 0.000 0.496 138 L N 2.137 123.156 121.223 -0.340 0.000 2.043 138 L HA -0.251 4.089 4.340 0.001 0.000 0.212 138 L C 2.109 178.849 176.870 -0.215 0.000 1.075 138 L CA 1.793 56.420 54.840 -0.355 0.000 0.752 138 L CB -0.521 41.297 42.059 -0.402 0.000 0.891 138 L HN 0.198 nan 8.230 nan 0.000 0.432 139 D N -0.332 119.974 120.400 -0.157 0.000 2.309 139 D HA -0.201 4.440 4.640 0.001 0.000 0.212 139 D C 1.625 177.874 176.300 -0.084 0.000 0.968 139 D CA 1.098 55.041 54.000 -0.096 0.000 0.882 139 D CB -0.225 40.533 40.800 -0.070 0.000 0.918 139 D HN 0.289 nan 8.370 nan 0.000 0.503 140 K N -0.986 119.346 120.400 -0.112 0.000 2.367 140 K HA 0.235 4.556 4.320 0.001 0.000 0.194 140 K C 0.591 177.136 176.600 -0.092 0.000 1.027 140 K CA -0.102 56.130 56.287 -0.092 0.000 1.075 140 K CB 0.342 32.780 32.500 -0.103 0.000 0.845 140 K HN 0.138 nan 8.250 nan 0.000 0.529 141 M N 0.177 119.705 119.600 -0.121 0.000 2.216 141 M HA 0.175 4.656 4.480 0.001 0.000 0.356 141 M C 1.125 177.402 176.300 -0.038 0.000 1.205 141 M CA -0.309 54.917 55.300 -0.122 0.000 1.122 141 M CB 1.538 34.012 32.600 -0.209 0.000 1.571 141 M HN 0.068 nan 8.290 nan 0.000 0.464 142 A N 3.356 126.186 122.820 0.017 0.000 1.933 142 A HA 0.042 4.363 4.320 0.001 0.000 0.218 142 A C 0.487 178.169 177.584 0.164 0.000 1.175 142 A CA 1.390 53.509 52.037 0.136 0.000 0.628 142 A CB 0.092 19.234 19.000 0.237 0.000 0.814 142 A HN 0.606 nan 8.150 nan 0.000 0.444 143 L N -1.946 119.335 121.223 0.096 0.000 2.455 143 L HA 0.664 5.005 4.340 0.001 0.000 0.264 143 L C -0.006 176.866 176.870 0.005 0.000 0.968 143 L CA -0.341 54.553 54.840 0.090 0.000 0.827 143 L CB 1.510 43.626 42.059 0.095 0.000 1.317 143 L HN 0.232 nan 8.230 nan 0.000 0.407 144 A N 5.283 128.117 122.820 0.023 0.000 2.511 144 A HA 0.506 4.827 4.320 0.001 0.000 0.242 144 A C -2.306 175.323 177.584 0.074 0.000 1.069 144 A CA -0.731 51.293 52.037 -0.021 0.000 0.763 144 A CB -0.794 18.264 19.000 0.096 0.000 1.001 144 A HN 0.561 nan 8.150 nan 0.000 0.498 145 P HA 0.045 nan 4.420 nan 0.000 0.262 145 P C 0.908 178.439 177.300 0.384 0.000 1.199 145 P CA -0.064 62.998 63.100 -0.062 0.000 0.763 145 P CB 0.298 31.912 31.700 -0.144 0.000 0.790 146 C N 3.479 123.060 119.300 0.469 0.000 2.492 146 C HA 0.031 4.492 4.460 0.001 0.000 0.279 146 C C 1.047 176.338 174.990 0.502 0.000 1.335 146 C CA 0.371 59.666 59.018 0.462 0.000 1.734 146 C CB -1.885 26.123 27.740 0.447 0.000 2.027 146 C HN 0.645 nan 8.230 nan 0.000 0.496 147 H N -0.290 119.138 119.070 0.596 0.000 2.872 147 H HA 0.700 5.257 4.556 0.001 0.000 0.273 147 H C 0.620 176.365 175.328 0.695 0.000 1.205 147 H CA 0.008 56.365 56.048 0.515 0.000 1.342 147 H CB 0.663 30.695 29.762 0.450 0.000 1.469 147 H HN 0.314 nan 8.280 nan 0.000 0.487 148 A N 3.669 126.858 122.820 0.616 0.000 2.140 148 A HA 0.247 4.567 4.320 0.001 0.000 0.209 148 A C -0.150 177.857 177.584 0.705 0.000 1.181 148 A CA 0.072 52.493 52.037 0.640 0.000 0.824 148 A CB 0.209 19.524 19.000 0.526 0.000 0.879 148 A HN 0.618 nan 8.150 nan 0.000 0.480 149 F N 0.010 120.233 119.950 0.454 0.000 2.639 149 F HA 0.507 5.035 4.527 0.002 0.000 0.320 149 F C -1.728 174.260 175.800 0.314 0.000 1.128 149 F CA -1.629 56.535 58.000 0.273 0.000 1.037 149 F CB 1.143 40.230 39.000 0.145 0.000 1.288 149 F HN 0.196 nan 8.300 nan 0.000 0.463 150 F N 3.064 122.914 119.950 -0.166 0.000 2.626 150 F HA 0.718 5.246 4.527 0.001 0.000 0.311 150 F C -1.614 173.978 175.800 -0.347 0.000 1.088 150 F CA -0.874 57.023 58.000 -0.171 0.000 0.949 150 F CB 1.932 40.850 39.000 -0.136 0.000 1.322 150 F HN 0.584 nan 8.300 nan 0.000 0.461 151 Q N 2.003 121.734 119.800 -0.115 0.000 2.347 151 Q HA 0.548 4.889 4.340 0.001 0.000 0.271 151 Q C -2.109 173.775 176.000 -0.194 0.000 1.064 151 Q CA -0.686 55.025 55.803 -0.154 0.000 0.800 151 Q CB 2.185 30.922 28.738 -0.002 0.000 1.304 151 Q HN 0.711 nan 8.270 nan 0.000 0.438 152 F N 2.146 122.176 119.950 0.134 0.000 2.403 152 F HA 0.543 5.071 4.527 0.002 0.000 0.326 152 F C -0.535 175.386 175.800 0.202 0.000 1.081 152 F CA -0.458 57.643 58.000 0.169 0.000 1.041 152 F CB 1.108 40.179 39.000 0.119 0.000 1.234 152 F HN 0.505 nan 8.300 nan 0.000 0.503 153 Y N 0.628 121.074 120.300 0.243 0.000 2.482 153 Y HA 0.653 5.204 4.550 0.001 0.000 0.334 153 Y C -2.015 173.957 175.900 0.121 0.000 1.091 153 Y CA -1.050 57.131 58.100 0.134 0.000 1.027 153 Y CB 1.509 40.024 38.460 0.091 0.000 1.306 153 Y HN 0.351 nan 8.280 nan 0.000 0.446 154 V N 5.016 124.756 119.914 -0.289 0.000 2.487 154 V HA 0.960 5.081 4.120 0.001 0.000 0.298 154 V C -0.676 175.151 176.094 -0.445 0.000 1.028 154 V CA -0.197 61.970 62.300 -0.221 0.000 0.860 154 V CB 1.197 32.948 31.823 -0.119 0.000 0.991 154 V HN 0.960 nan 8.190 nan 0.000 0.427 155 A N 2.766 125.455 122.820 -0.219 0.000 2.517 155 A HA 0.719 5.040 4.320 0.001 0.000 0.297 155 A C -0.347 177.225 177.584 -0.020 0.000 1.050 155 A CA -0.456 51.496 52.037 -0.141 0.000 0.694 155 A CB 1.189 20.142 19.000 -0.077 0.000 1.277 155 A HN 0.835 nan 8.150 nan 0.000 0.400 156 D N 1.124 121.512 120.400 -0.020 0.000 2.772 156 D HA -0.191 4.450 4.640 0.001 0.000 0.233 156 D C 1.112 177.415 176.300 0.005 0.000 1.143 156 D CA 2.789 56.790 54.000 0.003 0.000 0.700 156 D CB -1.325 39.490 40.800 0.024 0.000 1.076 156 D HN 2.233 nan 8.370 nan 0.000 0.430 157 G N -0.600 108.196 108.800 -0.008 0.000 2.162 157 G HA2 -0.370 3.591 3.960 0.001 0.000 0.260 157 G HA3 -0.370 3.591 3.960 0.001 0.000 0.260 157 G C 0.211 175.116 174.900 0.008 0.000 0.976 157 G CA 0.921 46.018 45.100 -0.004 0.000 0.655 157 G HN 0.498 nan 8.290 nan 0.000 0.533 158 K N -0.616 119.797 120.400 0.023 0.000 2.259 158 K HA 0.685 5.006 4.320 0.001 0.000 0.252 158 K C -0.633 176.011 176.600 0.072 0.000 0.936 158 K CA -1.117 55.198 56.287 0.046 0.000 0.810 158 K CB 2.284 34.824 32.500 0.067 0.000 1.143 158 K HN 0.069 nan 8.250 nan 0.000 0.427 159 L N 1.986 123.257 121.223 0.081 0.000 2.260 159 L HA 0.311 4.652 4.340 0.001 0.000 0.289 159 L C -0.763 176.235 176.870 0.214 0.000 1.057 159 L CA 0.471 55.395 54.840 0.140 0.000 0.811 159 L CB 1.055 43.175 42.059 0.101 0.000 1.184 159 L HN 0.535 nan 8.230 nan 0.000 0.429 160 S N 3.417 119.297 115.700 0.301 0.000 2.681 160 S HA 0.710 5.180 4.470 0.001 0.000 0.299 160 S C -1.152 173.646 174.600 0.330 0.000 1.113 160 S CA -0.580 57.797 58.200 0.295 0.000 1.013 160 S CB 1.598 64.952 63.200 0.257 0.000 1.076 160 S HN 0.818 nan 8.310 nan 0.000 0.534 161 C N 1.942 121.393 119.300 0.252 0.000 2.782 161 C HA 0.658 5.119 4.460 0.001 0.000 0.328 161 C C -1.228 173.827 174.990 0.109 0.000 1.145 161 C CA -0.374 58.718 59.018 0.124 0.000 1.358 161 C CB 0.998 28.806 27.740 0.114 0.000 1.841 161 C HN 0.970 nan 8.230 nan 0.000 0.477 162 Q N 3.714 123.515 119.800 0.002 0.000 2.333 162 Q HA 0.711 5.052 4.340 0.001 0.000 0.267 162 Q C -1.610 174.392 176.000 0.004 0.000 1.012 162 Q CA -0.653 55.112 55.803 -0.064 0.000 0.824 162 Q CB 1.785 30.475 28.738 -0.081 0.000 1.290 162 Q HN 0.796 nan 8.270 nan 0.000 0.449 163 L N 4.373 125.548 121.223 -0.081 0.000 2.307 163 L HA 0.424 4.765 4.340 0.001 0.000 0.284 163 L C -1.827 174.970 176.870 -0.122 0.000 1.023 163 L CA -0.420 54.386 54.840 -0.057 0.000 0.810 163 L CB 1.165 43.111 42.059 -0.189 0.000 1.231 163 L HN 0.697 nan 8.230 nan 0.000 0.423 164 Y N 4.209 124.484 120.300 -0.041 0.000 2.367 164 Y HA 0.408 4.958 4.550 0.001 0.000 0.342 164 Y C -0.204 175.660 175.900 -0.060 0.000 0.979 164 Y CA 0.048 58.069 58.100 -0.132 0.000 1.161 164 Y CB 0.791 39.205 38.460 -0.076 0.000 1.155 164 Y HN 0.721 nan 8.280 nan 0.000 0.503 165 Q N 6.526 125.955 119.800 -0.617 0.000 2.368 165 Q HA 0.253 4.593 4.340 0.001 0.000 0.263 165 Q C 0.765 176.528 176.000 -0.394 0.000 1.009 165 Q CA -0.719 54.935 55.803 -0.249 0.000 0.818 165 Q CB 0.840 29.556 28.738 -0.037 0.000 1.239 165 Q HN 0.949 nan 8.270 nan 0.000 0.464 166 R N 1.350 121.818 120.500 -0.053 0.000 2.148 166 R HA 0.082 4.422 4.340 0.001 0.000 0.227 166 R C 0.258 176.630 176.300 0.120 0.000 1.103 166 R CA 0.697 56.826 56.100 0.050 0.000 0.983 166 R CB 0.295 30.689 30.300 0.156 0.000 0.874 166 R HN 0.288 nan 8.270 nan 0.000 0.451 167 S N -0.612 115.195 115.700 0.180 0.000 2.614 167 S HA 0.413 4.883 4.470 0.001 0.000 0.275 167 S C -1.761 172.997 174.600 0.263 0.000 1.161 167 S CA -0.809 57.561 58.200 0.283 0.000 0.969 167 S CB 1.889 65.290 63.200 0.335 0.000 1.059 167 S HN 0.349 nan 8.310 nan 0.000 0.482 168 C N 4.796 124.162 119.300 0.110 0.000 2.442 168 C HA 0.560 5.021 4.460 0.001 0.000 0.335 168 C C -0.847 173.878 174.990 -0.442 0.000 1.134 168 C CA -0.636 58.400 59.018 0.030 0.000 1.344 168 C CB 0.485 28.391 27.740 0.276 0.000 1.956 168 C HN 0.951 nan 8.230 nan 0.000 0.438 169 D N 4.421 124.757 120.400 -0.107 0.000 2.359 169 D HA 0.123 4.764 4.640 0.001 0.000 0.250 169 D C 1.130 177.488 176.300 0.098 0.000 1.264 169 D CA 0.193 54.230 54.000 0.061 0.000 0.911 169 D CB 1.301 42.346 40.800 0.408 0.000 1.056 169 D HN 0.476 nan 8.370 nan 0.000 0.499 170 V N 4.683 124.620 119.914 0.037 0.000 2.407 170 V HA -0.208 3.913 4.120 0.001 0.000 0.248 170 V C 1.945 178.155 176.094 0.193 0.000 1.055 170 V CA 1.346 63.673 62.300 0.044 0.000 1.049 170 V CB -0.682 31.100 31.823 -0.067 0.000 0.662 170 V HN 0.556 nan 8.190 nan 0.000 0.455 171 F N -0.513 119.545 119.950 0.180 0.000 2.118 171 F HA -0.018 4.510 4.527 0.001 0.000 0.293 171 F C 2.012 177.879 175.800 0.112 0.000 1.102 171 F CA 1.662 59.763 58.000 0.169 0.000 1.247 171 F CB 0.046 39.114 39.000 0.114 0.000 1.017 171 F HN -0.045 nan 8.300 nan 0.000 0.475 172 L N -0.948 120.434 121.223 0.266 0.000 2.130 172 L HA 0.102 4.443 4.340 0.001 0.000 0.200 172 L C 2.586 179.438 176.870 -0.030 0.000 1.075 172 L CA 1.189 56.085 54.840 0.093 0.000 0.768 172 L CB -1.150 41.018 42.059 0.181 0.000 0.933 172 L HN 0.297 nan 8.230 nan 0.000 0.451 173 G N -0.330 108.498 108.800 0.048 0.000 2.408 173 G HA2 -0.202 3.758 3.960 0.001 0.000 0.213 173 G HA3 -0.202 3.758 3.960 0.001 0.000 0.213 173 G C 1.476 176.422 174.900 0.077 0.000 1.177 173 G CA 0.243 45.355 45.100 0.019 0.000 0.802 173 G HN 0.139 nan 8.290 nan 0.000 0.533 174 L N 1.868 123.135 121.223 0.073 0.000 2.013 174 L HA 0.016 4.357 4.340 0.001 0.000 0.212 174 L C -0.009 176.828 176.870 -0.054 0.000 1.073 174 L CA 1.989 56.837 54.840 0.014 0.000 0.753 174 L CB -1.018 41.025 42.059 -0.026 0.000 0.890 174 L HN 0.103 nan 8.230 nan 0.000 0.432 175 P HA -0.187 nan 4.420 nan 0.000 0.216 175 P C 1.640 178.892 177.300 -0.080 0.000 1.150 175 P CA 1.672 64.626 63.100 -0.243 0.000 0.837 175 P CB -0.150 31.384 31.700 -0.276 0.000 0.786 176 F N -0.315 119.536 119.950 -0.164 0.000 2.113 176 F HA -0.168 4.360 4.527 0.001 0.000 0.297 176 F C 2.090 177.828 175.800 -0.104 0.000 1.103 176 F CA 1.284 59.215 58.000 -0.115 0.000 1.248 176 F CB -0.850 38.117 39.000 -0.055 0.000 0.999 176 F HN -0.097 nan 8.300 nan 0.000 0.475 177 N N 0.642 119.432 118.700 0.150 0.000 2.104 177 N HA -0.192 4.549 4.740 0.001 0.000 0.190 177 N C 1.759 177.311 175.510 0.070 0.000 1.024 177 N CA 1.516 54.646 53.050 0.133 0.000 0.853 177 N CB -0.246 38.365 38.487 0.207 0.000 1.008 177 N HN 0.185 nan 8.380 nan 0.000 0.424 178 I N 0.844 121.374 120.570 -0.068 0.000 2.142 178 I HA -0.269 3.902 4.170 0.001 0.000 0.240 178 I C 2.424 178.268 176.117 -0.455 0.000 1.078 178 I CA 1.088 62.256 61.300 -0.220 0.000 1.343 178 I CB -0.393 37.359 38.000 -0.414 0.000 1.046 178 I HN 0.186 nan 8.210 nan 0.000 0.405 179 A N -0.426 122.135 122.820 -0.433 0.000 1.930 179 A HA -0.212 4.109 4.320 0.001 0.000 0.217 179 A C 2.473 179.876 177.584 -0.303 0.000 1.175 179 A CA 2.048 53.790 52.037 -0.492 0.000 0.627 179 A CB -0.757 18.016 19.000 -0.378 0.000 0.815 179 A HN 0.391 nan 8.150 nan 0.000 0.443 180 S N -1.550 114.007 115.700 -0.238 0.000 2.353 180 S HA -0.197 4.274 4.470 0.001 0.000 0.222 180 S C 1.898 176.284 174.600 -0.356 0.000 1.035 180 S CA 1.763 59.823 58.200 -0.232 0.000 1.025 180 S CB -0.518 62.596 63.200 -0.144 0.000 0.902 180 S HN 0.626 nan 8.310 nan 0.000 0.440 181 Y N 1.422 121.468 120.300 -0.424 0.000 2.314 181 Y HA 0.105 4.656 4.550 0.001 0.000 0.293 181 Y C 2.611 178.133 175.900 -0.630 0.000 1.129 181 Y CA 0.757 58.502 58.100 -0.592 0.000 1.201 181 Y CB -0.561 37.377 38.460 -0.870 0.000 0.999 181 Y HN 0.374 nan 8.280 nan 0.000 0.541 182 A N -0.193 122.281 122.820 -0.576 0.000 1.902 182 A HA -0.196 4.125 4.320 0.001 0.000 0.217 182 A C 2.132 179.761 177.584 0.076 0.000 1.181 182 A CA 1.543 53.391 52.037 -0.316 0.000 0.623 182 A CB -1.052 17.609 19.000 -0.565 0.000 0.818 182 A HN 0.402 nan 8.150 nan 0.000 0.443 183 L N -0.744 120.522 121.223 0.072 0.000 2.013 183 L HA -0.182 4.159 4.340 0.001 0.000 0.212 183 L C 2.349 179.187 176.870 -0.053 0.000 1.073 183 L CA 2.177 57.021 54.840 0.006 0.000 0.753 183 L CB -0.626 41.301 42.059 -0.221 0.000 0.890 183 L HN 0.427 nan 8.230 nan 0.000 0.432 184 L N -1.505 119.651 121.223 -0.112 0.000 2.046 184 L HA -0.150 4.191 4.340 0.001 0.000 0.208 184 L C 2.358 179.257 176.870 0.049 0.000 1.077 184 L CA 1.652 56.453 54.840 -0.066 0.000 0.747 184 L CB -0.582 41.398 42.059 -0.131 0.000 0.896 184 L HN 0.096 nan 8.230 nan 0.000 0.432 185 V N -0.524 119.452 119.914 0.104 0.000 2.332 185 V HA -0.360 3.761 4.120 0.001 0.000 0.248 185 V C 2.424 178.560 176.094 0.071 0.000 1.055 185 V CA 2.221 64.622 62.300 0.168 0.000 1.038 185 V CB -0.970 30.959 31.823 0.177 0.000 0.651 185 V HN 0.575 nan 8.190 nan 0.000 0.450 186 H N -0.848 118.253 119.070 0.052 0.000 2.353 186 H HA -0.146 4.411 4.556 0.001 0.000 0.300 186 H C 2.311 177.643 175.328 0.007 0.000 1.090 186 H CA 2.258 58.333 56.048 0.046 0.000 1.327 186 H CB -0.229 29.566 29.762 0.054 0.000 1.383 186 H HN 0.312 nan 8.280 nan 0.000 0.508 187 M N -0.936 118.696 119.600 0.053 0.000 2.086 187 M HA -0.200 4.280 4.480 0.001 0.000 0.261 187 M C 2.058 178.344 176.300 -0.023 0.000 1.067 187 M CA 1.318 56.559 55.300 -0.099 0.000 1.116 187 M CB -0.041 32.335 32.600 -0.372 0.000 1.348 187 M HN 0.262 nan 8.290 nan 0.000 0.407 188 M N -0.094 119.477 119.600 -0.049 0.000 2.117 188 M HA -0.116 4.365 4.480 0.001 0.000 0.262 188 M C 2.506 178.760 176.300 -0.077 0.000 1.065 188 M CA 1.822 57.056 55.300 -0.110 0.000 1.114 188 M CB -1.248 31.209 32.600 -0.238 0.000 1.361 188 M HN 0.376 nan 8.290 nan 0.000 0.408 189 A N -0.471 122.327 122.820 -0.036 0.000 1.902 189 A HA -0.228 4.092 4.320 0.001 0.000 0.217 189 A C 2.117 179.702 177.584 0.002 0.000 1.181 189 A CA 1.837 53.860 52.037 -0.024 0.000 0.623 189 A CB -0.838 18.143 19.000 -0.032 0.000 0.818 189 A HN 0.608 nan 8.150 nan 0.000 0.443 190 Q N -1.082 118.743 119.800 0.042 0.000 2.061 190 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 190 Q C 2.122 178.150 176.000 0.047 0.000 0.984 190 Q CA 1.647 57.490 55.803 0.067 0.000 0.846 190 Q CB -0.149 28.671 28.738 0.137 0.000 0.902 190 Q HN 0.608 nan 8.270 nan 0.000 0.421 191 Q N -0.782 119.048 119.800 0.049 0.000 2.226 191 Q HA -0.106 4.235 4.340 0.001 0.000 0.204 191 Q C 1.671 177.657 176.000 -0.023 0.000 0.975 191 Q CA 0.930 56.742 55.803 0.014 0.000 0.866 191 Q CB -0.024 28.717 28.738 0.005 0.000 0.915 191 Q HN 0.443 nan 8.270 nan 0.000 0.440 192 C N 0.170 119.449 119.300 -0.034 0.000 2.974 192 C HA 0.138 4.598 4.460 0.001 0.000 0.282 192 C C -0.052 174.921 174.990 -0.029 0.000 1.292 192 C CA -0.675 58.316 59.018 -0.045 0.000 1.710 192 C CB -0.853 26.844 27.740 -0.072 0.000 2.036 192 C HN 0.517 nan 8.230 nan 0.000 0.629 193 D N 0.598 120.989 120.400 -0.016 0.000 2.699 193 D HA -0.147 4.493 4.640 0.001 0.000 0.239 193 D C -0.488 175.806 176.300 -0.010 0.000 1.136 193 D CA 0.629 54.623 54.000 -0.009 0.000 0.668 193 D CB -0.878 39.915 40.800 -0.012 0.000 1.060 193 D HN 0.477 nan 8.370 nan 0.000 0.429 194 L N -0.283 120.934 121.223 -0.010 0.000 2.286 194 L HA 0.523 4.864 4.340 0.001 0.000 0.265 194 L C 0.941 177.810 176.870 -0.002 0.000 1.012 194 L CA -1.132 53.704 54.840 -0.008 0.000 0.818 194 L CB 1.255 43.307 42.059 -0.012 0.000 1.337 194 L HN -0.110 nan 8.230 nan 0.000 0.438 195 E N 0.679 120.881 120.200 0.003 0.000 2.318 195 E HA 0.296 4.647 4.350 0.001 0.000 0.265 195 E C -0.805 175.788 176.600 -0.012 0.000 1.069 195 E CA -0.510 55.891 56.400 0.002 0.000 0.893 195 E CB 2.181 31.890 29.700 0.015 0.000 1.076 195 E HN 0.353 nan 8.360 nan 0.000 0.414 196 V N -0.767 119.117 119.914 -0.051 0.000 2.583 196 V HA 0.581 4.702 4.120 0.001 0.000 0.287 196 V C 0.575 176.675 176.094 0.011 0.000 1.051 196 V CA 0.093 62.344 62.300 -0.083 0.000 1.010 196 V CB 0.973 32.610 31.823 -0.310 0.000 0.988 196 V HN 0.738 nan 8.190 nan 0.000 0.478 197 G N 3.037 111.875 108.800 0.063 0.000 3.345 197 G HA2 0.374 4.334 3.960 0.001 0.000 0.202 197 G HA3 0.374 4.334 3.960 0.001 0.000 0.202 197 G C -0.651 174.324 174.900 0.125 0.000 1.740 197 G CA -0.289 44.871 45.100 0.100 0.000 0.806 197 G HN 0.692 nan 8.290 nan 0.000 0.718 198 D N -0.277 120.212 120.400 0.149 0.000 2.198 198 D HA 0.428 5.068 4.640 0.001 0.000 0.247 198 D C -1.424 175.027 176.300 0.252 0.000 1.010 198 D CA -0.291 53.807 54.000 0.163 0.000 0.880 198 D CB 2.359 43.211 40.800 0.086 0.000 1.209 198 D HN 0.107 nan 8.370 nan 0.000 0.451 199 F N 1.983 122.026 119.950 0.154 0.000 2.385 199 F HA 0.382 4.910 4.527 0.001 0.000 0.360 199 F C -0.820 175.113 175.800 0.223 0.000 1.122 199 F CA -0.648 57.456 58.000 0.173 0.000 1.090 199 F CB 0.834 39.934 39.000 0.167 0.000 1.150 199 F HN -0.030 nan 8.300 nan 0.000 0.472 200 V N 6.830 126.455 119.914 -0.482 0.000 2.347 200 V HA 0.108 4.228 4.120 0.001 0.000 0.280 200 V C -0.961 174.700 176.094 -0.721 0.000 1.021 200 V CA -0.677 61.355 62.300 -0.446 0.000 0.847 200 V CB 1.035 32.708 31.823 -0.250 0.000 0.990 200 V HN 0.821 nan 8.190 nan 0.000 0.444 201 W N 4.792 125.674 121.300 -0.696 0.000 2.391 201 W HA 0.629 5.290 4.660 0.001 0.000 0.311 201 W C -0.112 176.247 176.519 -0.267 0.000 1.087 201 W CA -0.070 56.983 57.345 -0.487 0.000 1.209 201 W CB 1.491 30.841 29.460 -0.183 0.000 1.273 201 W HN 0.526 nan 8.180 nan 0.000 0.482 202 T N 5.100 119.063 114.554 -0.986 0.000 2.824 202 T HA 0.598 4.948 4.350 0.001 0.000 0.282 202 T C -0.101 173.617 174.700 -1.636 0.000 0.993 202 T CA -0.499 61.008 62.100 -0.990 0.000 0.967 202 T CB 1.358 69.925 68.868 -0.501 0.000 0.960 202 T HN 0.592 nan 8.240 nan 0.000 0.441 203 G N 0.981 108.894 108.800 -1.480 0.000 2.420 203 G HA2 0.606 4.566 3.960 0.001 0.000 0.331 203 G HA3 0.606 4.566 3.960 0.001 0.000 0.331 203 G C 0.540 174.995 174.900 -0.742 0.000 1.168 203 G CA -0.573 43.818 45.100 -1.183 0.000 0.936 203 G HN 0.801 nan 8.290 nan 0.000 0.479 204 G N 0.083 108.521 108.800 -0.604 0.000 2.832 204 G HA2 0.136 4.096 3.960 0.001 0.000 0.187 204 G HA3 0.136 4.096 3.960 0.001 0.000 0.187 204 G C 0.030 174.982 174.900 0.087 0.000 1.817 204 G CA 0.078 45.007 45.100 -0.284 0.000 0.896 204 G HN 0.577 nan 8.290 nan 0.000 0.453 205 D N 1.365 121.974 120.400 0.349 0.000 2.348 205 D HA 0.249 4.890 4.640 0.001 0.000 0.259 205 D C -0.497 175.993 176.300 0.316 0.000 1.296 205 D CA 0.185 54.420 54.000 0.390 0.000 0.931 205 D CB -0.000 41.000 40.800 0.334 0.000 1.067 205 D HN -0.028 nan 8.370 nan 0.000 0.503 206 T N 5.812 120.499 114.554 0.222 0.000 2.756 206 T HA 0.319 4.670 4.350 0.001 0.000 0.290 206 T C -0.180 174.545 174.700 0.043 0.000 0.985 206 T CA -0.702 61.453 62.100 0.092 0.000 0.955 206 T CB 0.718 69.678 68.868 0.153 0.000 0.930 206 T HN 0.434 nan 8.240 nan 0.000 0.451 207 H N 1.790 120.873 119.070 0.021 0.000 2.980 207 H HA 0.610 5.167 4.556 0.001 0.000 0.367 207 H C -1.647 173.639 175.328 -0.071 0.000 1.206 207 H CA -1.294 54.712 56.048 -0.070 0.000 1.126 207 H CB 1.173 30.830 29.762 -0.175 0.000 1.838 207 H HN 0.344 nan 8.280 nan 0.000 0.552 208 L N 2.310 123.563 121.223 0.049 0.000 2.307 208 L HA 0.297 4.638 4.340 0.001 0.000 0.284 208 L C -0.600 176.264 176.870 -0.010 0.000 1.023 208 L CA -0.942 53.944 54.840 0.077 0.000 0.810 208 L CB 1.072 43.169 42.059 0.063 0.000 1.231 208 L HN 0.500 nan 8.230 nan 0.000 0.423 209 Y N 0.745 121.058 120.300 0.021 0.000 2.397 209 Y HA -0.081 4.470 4.550 0.001 0.000 0.335 209 Y C 1.779 177.595 175.900 -0.140 0.000 1.213 209 Y CA 0.526 58.535 58.100 -0.151 0.000 1.391 209 Y CB 1.242 39.428 38.460 -0.458 0.000 1.293 209 Y HN 0.745 nan 8.280 nan 0.000 0.557 210 S N 0.267 116.006 115.700 0.066 0.000 2.419 210 S HA -0.204 4.267 4.470 0.001 0.000 0.233 210 S C 0.948 175.566 174.600 0.029 0.000 1.016 210 S CA 1.238 59.460 58.200 0.037 0.000 0.974 210 S CB -0.424 62.796 63.200 0.033 0.000 0.786 210 S HN 0.814 nan 8.310 nan 0.000 0.492 211 N N 0.536 119.237 118.700 0.002 0.000 2.327 211 N HA 0.062 4.803 4.740 0.001 0.000 0.231 211 N C 0.124 175.700 175.510 0.110 0.000 1.130 211 N CA -0.179 52.882 53.050 0.019 0.000 0.845 211 N CB -1.020 37.469 38.487 0.003 0.000 1.073 211 N HN 0.685 nan 8.380 nan 0.000 0.496 212 H N -0.886 118.153 119.070 -0.052 0.000 2.785 212 H HA 0.296 4.853 4.556 0.001 0.000 0.268 212 H C 1.015 176.217 175.328 -0.211 0.000 1.153 212 H CA -0.482 55.433 56.048 -0.221 0.000 1.111 212 H CB 0.688 30.327 29.762 -0.204 0.000 1.633 212 H HN 0.041 nan 8.280 nan 0.000 0.576 213 M N 0.496 120.109 119.600 0.021 0.000 2.123 213 M HA -0.115 4.366 4.480 0.001 0.000 0.263 213 M C 1.268 177.606 176.300 0.062 0.000 1.069 213 M CA 1.234 56.542 55.300 0.014 0.000 1.133 213 M CB -0.417 32.234 32.600 0.085 0.000 1.356 213 M HN 0.283 nan 8.290 nan 0.000 0.415 214 D N 0.386 120.828 120.400 0.071 0.000 2.123 214 D HA -0.171 4.470 4.640 0.001 0.000 0.196 214 D C 2.109 178.428 176.300 0.031 0.000 0.992 214 D CA 1.276 55.328 54.000 0.086 0.000 0.833 214 D CB -0.232 40.589 40.800 0.034 0.000 0.954 214 D HN 0.372 nan 8.370 nan 0.000 0.455 215 Q N -0.193 119.545 119.800 -0.103 0.000 2.079 215 Q HA -0.048 4.293 4.340 0.001 0.000 0.200 215 Q C 2.248 178.229 176.000 -0.033 0.000 0.974 215 Q CA 1.387 57.082 55.803 -0.180 0.000 0.840 215 Q CB -0.390 27.941 28.738 -0.678 0.000 0.898 215 Q HN 0.176 nan 8.270 nan 0.000 0.430 216 T N 0.025 114.522 114.554 -0.095 0.000 2.708 216 T HA -0.148 4.203 4.350 0.001 0.000 0.266 216 T C 1.389 176.058 174.700 -0.052 0.000 1.037 216 T CA 1.316 63.416 62.100 -0.001 0.000 1.146 216 T CB -0.281 68.524 68.868 -0.105 0.000 0.865 216 T HN 0.361 nan 8.240 nan 0.000 0.435 217 H N 0.474 119.568 119.070 0.039 0.000 2.353 217 H HA 0.007 4.564 4.556 0.001 0.000 0.300 217 H C 2.318 177.665 175.328 0.030 0.000 1.090 217 H CA 1.110 57.174 56.048 0.027 0.000 1.327 217 H CB -0.654 29.116 29.762 0.013 0.000 1.383 217 H HN 0.180 nan 8.280 nan 0.000 0.508 218 L N 1.249 122.558 121.223 0.143 0.000 1.970 218 L HA -0.215 4.126 4.340 0.001 0.000 0.212 218 L C 2.634 179.549 176.870 0.075 0.000 1.071 218 L CA 1.906 56.803 54.840 0.095 0.000 0.751 218 L CB -0.830 41.279 42.059 0.082 0.000 0.889 218 L HN 0.177 nan 8.230 nan 0.000 0.432 219 Q N -0.905 118.960 119.800 0.108 0.000 2.124 219 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 219 Q C 2.237 178.257 176.000 0.034 0.000 0.977 219 Q CA 1.817 57.670 55.803 0.083 0.000 0.850 219 Q CB -0.216 28.632 28.738 0.182 0.000 0.901 219 Q HN 0.621 nan 8.270 nan 0.000 0.429 220 L N 0.531 121.782 121.223 0.048 0.000 2.362 220 L HA -0.116 4.225 4.340 0.001 0.000 0.219 220 L C 2.348 179.230 176.870 0.021 0.000 1.134 220 L CA 1.039 55.896 54.840 0.028 0.000 0.807 220 L CB -0.287 41.789 42.059 0.028 0.000 0.927 220 L HN 0.311 nan 8.230 nan 0.000 0.447 221 S N -0.974 114.738 115.700 0.021 0.000 2.561 221 S HA 0.007 4.478 4.470 0.001 0.000 0.225 221 S C 0.963 175.545 174.600 -0.030 0.000 0.977 221 S CA -0.168 58.038 58.200 0.009 0.000 0.926 221 S CB -0.088 63.126 63.200 0.023 0.000 0.769 221 S HN 0.318 nan 8.310 nan 0.000 0.533 222 R N 1.625 122.068 120.500 -0.094 0.000 2.404 222 R HA 0.405 4.746 4.340 0.001 0.000 0.291 222 R C -0.516 175.703 176.300 -0.135 0.000 1.025 222 R CA -0.546 55.415 56.100 -0.232 0.000 0.991 222 R CB 0.567 30.504 30.300 -0.605 0.000 1.053 222 R HN 0.245 nan 8.270 nan 0.000 0.479 223 E N 3.530 123.709 120.200 -0.035 0.000 2.289 223 E HA 0.176 4.526 4.350 0.001 0.000 0.278 223 E C -2.165 174.522 176.600 0.145 0.000 1.032 223 E CA -2.165 54.277 56.400 0.070 0.000 0.854 223 E CB 0.863 30.626 29.700 0.104 0.000 1.046 223 E HN 0.293 nan 8.360 nan 0.000 0.409 224 P HA 0.065 nan 4.420 nan 0.000 0.269 224 P C 0.004 177.386 177.300 0.137 0.000 1.209 224 P CA 0.063 63.243 63.100 0.133 0.000 0.776 224 P CB 0.704 32.466 31.700 0.103 0.000 0.876 225 R N 2.669 123.249 120.500 0.132 0.000 2.549 225 R HA 0.446 4.786 4.340 0.001 0.000 0.267 225 R C -2.146 174.199 176.300 0.075 0.000 1.045 225 R CA -1.813 54.331 56.100 0.074 0.000 1.115 225 R CB -0.681 29.630 30.300 0.019 0.000 1.121 225 R HN 0.361 nan 8.270 nan 0.000 0.543 226 P HA 0.029 nan 4.420 nan 0.000 0.266 226 P C -0.205 177.150 177.300 0.091 0.000 1.195 226 P CA 0.144 63.285 63.100 0.068 0.000 0.768 226 P CB 0.395 32.126 31.700 0.051 0.000 0.838 227 L N 4.935 126.217 121.223 0.098 0.000 2.461 227 L HA 0.194 4.535 4.340 0.001 0.000 0.272 227 L C -1.505 175.439 176.870 0.124 0.000 1.197 227 L CA -1.578 53.332 54.840 0.117 0.000 0.836 227 L CB -0.100 42.023 42.059 0.106 0.000 1.105 227 L HN 0.320 nan 8.230 nan 0.000 0.477 228 P HA 0.199 nan 4.420 nan 0.000 0.277 228 P C -1.279 176.076 177.300 0.091 0.000 1.271 228 P CA -0.569 62.604 63.100 0.121 0.000 0.795 228 P CB 0.858 32.633 31.700 0.125 0.000 1.101 229 K N 0.507 120.923 120.400 0.027 0.000 2.207 229 K HA 0.461 4.782 4.320 0.001 0.000 0.255 229 K C -0.453 176.067 176.600 -0.133 0.000 0.941 229 K CA -1.001 55.284 56.287 -0.003 0.000 0.825 229 K CB 1.217 33.721 32.500 0.006 0.000 1.119 229 K HN 0.391 nan 8.250 nan 0.000 0.430 230 L N 3.818 124.907 121.223 -0.223 0.000 2.275 230 L HA 0.409 4.750 4.340 0.001 0.000 0.288 230 L C -0.870 175.846 176.870 -0.258 0.000 1.046 230 L CA -0.261 54.309 54.840 -0.450 0.000 0.805 230 L CB 0.471 41.994 42.059 -0.894 0.000 1.193 230 L HN 0.389 nan 8.230 nan 0.000 0.426 231 I N 6.873 127.323 120.570 -0.201 0.000 2.362 231 I HA 0.348 4.518 4.170 0.001 0.000 0.289 231 I C -0.148 175.911 176.117 -0.097 0.000 0.994 231 I CA -0.452 60.780 61.300 -0.113 0.000 1.158 231 I CB 1.344 39.290 38.000 -0.091 0.000 1.315 231 I HN 0.541 nan 8.210 nan 0.000 0.451 232 I N 6.103 126.637 120.570 -0.059 0.000 2.321 232 I HA 0.274 4.445 4.170 0.001 0.000 0.291 232 I C 1.110 177.166 176.117 -0.101 0.000 0.998 232 I CA -0.461 60.787 61.300 -0.087 0.000 1.227 232 I CB 1.270 39.271 38.000 0.002 0.000 1.368 232 I HN 0.529 nan 8.210 nan 0.000 0.466 233 K N 4.483 124.788 120.400 -0.158 0.000 2.365 233 K HA 0.115 4.436 4.320 0.001 0.000 0.197 233 K C 0.641 177.172 176.600 -0.115 0.000 1.042 233 K CA 0.513 56.725 56.287 -0.125 0.000 0.987 233 K CB 0.335 32.752 32.500 -0.138 0.000 0.779 233 K HN 0.476 nan 8.250 nan 0.000 0.484 234 R N 0.795 121.211 120.500 -0.139 0.000 2.668 234 R HA 0.207 4.548 4.340 0.001 0.000 0.272 234 R C -1.699 174.512 176.300 -0.148 0.000 1.019 234 R CA -0.721 55.294 56.100 -0.141 0.000 0.894 234 R CB 1.418 31.613 30.300 -0.175 0.000 1.228 234 R HN -0.223 nan 8.270 nan 0.000 0.460 235 K N 4.672 124.990 120.400 -0.137 0.000 2.347 235 K HA 0.367 4.688 4.320 0.001 0.000 0.262 235 K C -2.249 174.211 176.600 -0.234 0.000 1.052 235 K CA -1.840 54.355 56.287 -0.152 0.000 0.946 235 K CB 1.104 33.557 32.500 -0.079 0.000 1.220 235 K HN 0.360 nan 8.250 nan 0.000 0.450 236 P HA 0.026 nan 4.420 nan 0.000 0.271 236 P C 0.198 177.344 177.300 -0.257 0.000 1.244 236 P CA -0.252 62.605 63.100 -0.405 0.000 0.793 236 P CB 0.655 31.923 31.700 -0.721 0.000 0.984 237 E N -0.576 119.525 120.200 -0.166 0.000 2.204 237 E HA -0.048 4.303 4.350 0.001 0.000 0.194 237 E C 0.605 177.160 176.600 -0.075 0.000 0.989 237 E CA 1.110 57.455 56.400 -0.091 0.000 0.824 237 E CB 0.058 29.730 29.700 -0.047 0.000 0.756 237 E HN 0.552 nan 8.360 nan 0.000 0.477 238 S N -1.042 114.600 115.700 -0.096 0.000 2.638 238 S HA 0.234 4.705 4.470 0.001 0.000 0.274 238 S C 0.353 174.886 174.600 -0.111 0.000 1.157 238 S CA -0.821 57.332 58.200 -0.077 0.000 0.826 238 S CB 1.189 64.407 63.200 0.029 0.000 1.139 238 S HN -0.004 nan 8.310 nan 0.000 0.474 239 I N 0.329 120.775 120.570 -0.207 0.000 2.700 239 I HA 0.121 4.292 4.170 0.001 0.000 0.261 239 I C 0.519 176.586 176.117 -0.085 0.000 1.219 239 I CA 1.238 62.469 61.300 -0.115 0.000 1.463 239 I CB -0.351 37.416 38.000 -0.389 0.000 1.092 239 I HN 0.650 nan 8.210 nan 0.000 0.452 240 F N -0.407 119.659 119.950 0.193 0.000 2.732 240 F HA 0.193 4.721 4.527 0.001 0.000 0.303 240 F C 1.220 177.102 175.800 0.137 0.000 1.110 240 F CA -0.074 58.026 58.000 0.167 0.000 1.355 240 F CB -0.301 38.763 39.000 0.108 0.000 1.081 240 F HN 0.054 nan 8.300 nan 0.000 0.565 241 D N -1.378 119.134 120.400 0.186 0.000 2.501 241 D HA 0.048 4.689 4.640 0.001 0.000 0.224 241 D C -0.163 176.117 176.300 -0.033 0.000 1.202 241 D CA 0.027 54.064 54.000 0.062 0.000 0.829 241 D CB 0.048 40.836 40.800 -0.021 0.000 1.023 241 D HN 0.130 nan 8.370 nan 0.000 0.499 242 Y N 1.139 121.480 120.300 0.067 0.000 2.397 242 Y HA 0.253 4.804 4.550 0.002 0.000 0.335 242 Y C 1.215 177.165 175.900 0.083 0.000 1.213 242 Y CA 0.161 58.278 58.100 0.029 0.000 1.391 242 Y CB 0.844 39.368 38.460 0.107 0.000 1.293 242 Y HN -0.399 nan 8.280 nan 0.000 0.557 243 R N 1.625 122.225 120.500 0.167 0.000 2.854 243 R HA 0.233 4.574 4.340 0.001 0.000 0.271 243 R C 0.418 176.844 176.300 0.210 0.000 0.996 243 R CA -0.836 55.379 56.100 0.191 0.000 0.961 243 R CB 1.001 31.364 30.300 0.106 0.000 1.182 243 R HN 0.752 nan 8.270 nan 0.000 0.479 244 F N 2.216 122.236 119.950 0.117 0.000 2.115 244 F HA -0.265 4.263 4.527 0.001 0.000 0.300 244 F C 1.726 177.583 175.800 0.095 0.000 1.092 244 F CA 1.826 59.871 58.000 0.074 0.000 1.245 244 F CB 0.368 39.329 39.000 -0.066 0.000 0.995 244 F HN 0.533 nan 8.300 nan 0.000 0.481 245 E N -0.239 119.966 120.200 0.007 0.000 2.338 245 E HA -0.163 4.188 4.350 0.001 0.000 0.197 245 E C 1.385 177.849 176.600 -0.226 0.000 1.007 245 E CA 0.961 57.293 56.400 -0.113 0.000 0.849 245 E CB -0.809 28.893 29.700 0.004 0.000 0.774 245 E HN 0.531 nan 8.360 nan 0.000 0.506 246 D N 0.043 120.241 120.400 -0.336 0.000 2.348 246 D HA -0.005 4.636 4.640 0.001 0.000 0.216 246 D C -0.098 175.817 176.300 -0.641 0.000 0.970 246 D CA 0.420 54.118 54.000 -0.504 0.000 0.889 246 D CB -0.064 40.358 40.800 -0.630 0.000 0.912 246 D HN 0.164 nan 8.370 nan 0.000 0.524 247 F N 0.534 120.330 119.950 -0.256 0.000 2.443 247 F HA 0.422 4.950 4.527 0.001 0.000 0.335 247 F C 0.593 176.178 175.800 -0.358 0.000 1.104 247 F CA -1.025 56.781 58.000 -0.324 0.000 1.013 247 F CB 1.602 40.356 39.000 -0.410 0.000 1.136 247 F HN -0.415 nan 8.300 nan 0.000 0.470 248 E N 2.648 122.772 120.200 -0.127 0.000 2.246 248 E HA 0.545 4.896 4.350 0.001 0.000 0.266 248 E C -1.500 174.975 176.600 -0.208 0.000 0.880 248 E CA -0.593 55.709 56.400 -0.164 0.000 0.762 248 E CB 1.360 30.983 29.700 -0.129 0.000 1.180 248 E HN 0.421 nan 8.360 nan 0.000 0.416 249 I N 3.400 123.837 120.570 -0.222 0.000 2.330 249 I HA 0.242 4.413 4.170 0.001 0.000 0.286 249 I C 0.099 176.150 176.117 -0.110 0.000 1.025 249 I CA -0.329 60.823 61.300 -0.247 0.000 1.197 249 I CB 1.323 39.117 38.000 -0.343 0.000 1.358 249 I HN 0.414 nan 8.210 nan 0.000 0.467 250 E N 5.579 125.729 120.200 -0.083 0.000 2.197 250 E HA 0.516 4.867 4.350 0.001 0.000 0.281 250 E C 0.717 177.329 176.600 0.020 0.000 0.995 250 E CA -0.346 56.038 56.400 -0.026 0.000 0.808 250 E CB 0.980 30.660 29.700 -0.034 0.000 1.093 250 E HN 0.835 nan 8.360 nan 0.000 0.394 251 G N 3.753 112.577 108.800 0.041 0.000 2.225 251 G HA2 -0.307 3.653 3.960 0.001 0.000 0.264 251 G HA3 -0.307 3.653 3.960 0.001 0.000 0.264 251 G C -0.810 174.160 174.900 0.117 0.000 1.060 251 G CA 0.404 45.537 45.100 0.056 0.000 0.833 251 G HN 0.523 nan 8.290 nan 0.000 0.498 252 Y N 1.104 121.388 120.300 -0.026 0.000 2.404 252 Y HA 0.564 5.115 4.550 0.002 0.000 0.344 252 Y C -0.209 175.677 175.900 -0.023 0.000 0.970 252 Y CA -1.722 56.365 58.100 -0.021 0.000 1.180 252 Y CB 1.543 39.985 38.460 -0.031 0.000 1.138 252 Y HN 0.126 nan 8.280 nan 0.000 0.510 253 D N 8.901 129.113 120.400 -0.313 0.000 2.552 253 D HA 0.294 4.935 4.640 0.001 0.000 0.285 253 D C -3.018 173.035 176.300 -0.411 0.000 1.206 253 D CA -1.869 51.937 54.000 -0.323 0.000 0.826 253 D CB 0.944 41.650 40.800 -0.157 0.000 1.179 253 D HN 0.263 nan 8.370 nan 0.000 0.508 254 P HA 0.176 nan 4.420 nan 0.000 0.276 254 P C 0.140 177.290 177.300 -0.250 0.000 1.252 254 P CA -0.336 62.506 63.100 -0.430 0.000 0.802 254 P CB 1.082 32.436 31.700 -0.576 0.000 1.035 255 H N 0.256 119.257 119.070 -0.115 0.000 2.730 255 H HA 0.126 4.683 4.556 0.001 0.000 0.376 255 H C -1.736 173.562 175.328 -0.049 0.000 1.299 255 H CA -0.692 55.321 56.048 -0.058 0.000 1.447 255 H CB -0.615 29.135 29.762 -0.019 0.000 1.493 255 H HN 0.302 nan 8.280 nan 0.000 0.619 256 P HA -0.020 nan 4.420 nan 0.000 0.268 256 P C 0.262 177.606 177.300 0.075 0.000 1.208 256 P CA -0.024 63.113 63.100 0.062 0.000 0.777 256 P CB 0.292 32.028 31.700 0.060 0.000 0.875 257 G N 1.346 110.183 108.800 0.060 0.000 2.544 257 G HA2 0.421 4.382 3.960 0.001 0.000 0.242 257 G HA3 0.421 4.382 3.960 0.001 0.000 0.242 257 G C -0.640 174.314 174.900 0.089 0.000 1.247 257 G CA -0.406 44.738 45.100 0.073 0.000 0.840 257 G HN 0.407 nan 8.290 nan 0.000 0.578 258 I N 1.455 122.101 120.570 0.127 0.000 2.439 258 I HA 0.235 4.406 4.170 0.001 0.000 0.285 258 I C -0.166 176.054 176.117 0.172 0.000 1.021 258 I CA -0.963 60.437 61.300 0.166 0.000 1.091 258 I CB 2.038 40.208 38.000 0.284 0.000 1.242 258 I HN 0.145 nan 8.210 nan 0.000 0.439 259 K N 4.816 125.268 120.400 0.088 0.000 2.298 259 K HA 0.739 5.060 4.320 0.001 0.000 0.280 259 K C -0.412 176.195 176.600 0.012 0.000 1.032 259 K CA -0.204 56.115 56.287 0.055 0.000 0.958 259 K CB 1.672 34.185 32.500 0.022 0.000 0.978 259 K HN 0.741 nan 8.250 nan 0.000 0.472 260 A N 4.103 126.925 122.820 0.003 0.000 2.547 260 A HA 0.542 4.862 4.320 0.001 0.000 0.297 260 A C -2.639 174.946 177.584 0.002 0.000 1.056 260 A CA -1.270 50.703 52.037 -0.106 0.000 0.688 260 A CB 1.244 19.957 19.000 -0.480 0.000 1.282 260 A HN 0.479 nan 8.150 nan 0.000 0.400 261 P HA 0.374 nan 4.420 nan 0.000 0.278 261 P C -0.362 177.026 177.300 0.147 0.000 1.238 261 P CA -0.211 62.934 63.100 0.074 0.000 0.794 261 P CB 1.439 33.163 31.700 0.039 0.000 0.955 262 V N 2.223 122.179 119.914 0.069 0.000 2.546 262 V HA 0.478 4.599 4.120 0.001 0.000 0.284 262 V C 0.109 176.179 176.094 -0.041 0.000 1.050 262 V CA -0.568 61.767 62.300 0.058 0.000 0.981 262 V CB 0.728 32.627 31.823 0.126 0.000 0.990 262 V HN 0.800 nan 8.190 nan 0.000 0.474 263 A N 7.872 130.572 122.820 -0.199 0.000 2.354 263 A HA 0.588 4.909 4.320 0.001 0.000 0.281 263 A C 0.000 177.611 177.584 0.044 0.000 1.174 263 A CA -0.382 51.512 52.037 -0.239 0.000 0.828 263 A CB -0.106 18.467 19.000 -0.713 0.000 1.099 263 A HN 0.818 nan 8.150 nan 0.000 0.516 264 I N 0.000 120.612 120.570 0.070 0.000 2.984 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I CA 0.000 61.408 61.300 0.181 0.000 1.566 264 I CB 0.000 37.941 38.000 -0.098 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494