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 2hma_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDNSKTRVVV GXSGGVDSSV TALLLKEQGY DVIGIFXKNW DDTDXXXXCT DATA SEQUENCE ATEDYKDVVA VADQIGIPYY SVNFEKEYWD RVFEYFLAEY RAGRTPNPDV DATA SEQUENCE XCNKEIKFKA FLDYAITLGA DYVATGHYAR VARDEDGTVH XLRGVDNGKD DATA SEQUENCE QTYFLSQLSQ EQLQKTXFPL GHLEKPEVRR LAEEAGLSTA KKKDSTGICF DATA SEQUENCE IGEKNFKNFL SNYLPAQPGR XXTVDGRDXG EHAGLXYYTI GQRGGLGIGG DATA SEQUENCE XXXXDNAPWF VVGKDLSKNI LYVGQGFYHD SLXSTSLEAS QVHFTREXPE DATA SEQUENCE EFTLECTAKF RYRQPDSKVT VHVKGEKTEV IFAEPQRAIT PGQAVVFYDG DATA SEQUENCE EECLGGGLID NAYRDGQVCQ YI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.040 0.000 1.055 2 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 3 D N 2.737 123.099 120.400 -0.063 0.000 2.113 3 D HA 0.060 4.703 4.640 0.005 0.000 0.206 3 D C 1.337 177.581 176.300 -0.093 0.000 0.979 3 D CA 1.163 55.124 54.000 -0.065 0.000 0.862 3 D CB -0.358 40.398 40.800 -0.074 0.000 1.013 3 D HN 0.582 nan 8.370 nan 0.000 0.455 4 N N 0.043 118.622 118.700 -0.202 0.000 2.453 4 N HA -0.117 4.626 4.740 0.005 0.000 0.183 4 N C 1.744 177.154 175.510 -0.167 0.000 1.041 4 N CA 0.803 53.637 53.050 -0.360 0.000 0.900 4 N CB 0.089 38.004 38.487 -0.953 0.000 0.961 4 N HN 0.130 nan 8.380 nan 0.000 0.443 5 S N 0.723 116.368 115.700 -0.092 0.000 2.474 5 S HA -0.048 4.425 4.470 0.005 0.000 0.235 5 S C 1.494 176.112 174.600 0.031 0.000 0.997 5 S CA 0.755 58.947 58.200 -0.013 0.000 0.949 5 S CB -0.002 63.189 63.200 -0.016 0.000 0.766 5 S HN 0.225 nan 8.310 nan 0.000 0.517 6 K N 0.796 121.214 120.400 0.030 0.000 2.426 6 K HA 0.125 4.449 4.320 0.005 0.000 0.193 6 K C -0.263 176.394 176.600 0.095 0.000 1.028 6 K CA 0.345 56.662 56.287 0.051 0.000 1.047 6 K CB 0.214 32.734 32.500 0.034 0.000 0.821 6 K HN 0.287 nan 8.250 nan 0.000 0.513 7 T N 1.451 116.100 114.554 0.159 0.000 2.743 7 T HA 0.201 4.555 4.350 0.005 0.000 0.292 7 T C -0.473 174.391 174.700 0.272 0.000 0.972 7 T CA -0.487 61.770 62.100 0.263 0.000 0.967 7 T CB 1.284 70.414 68.868 0.437 0.000 0.926 7 T HN 0.099 nan 8.240 nan 0.000 0.459 8 R N 3.172 123.778 120.500 0.177 0.000 2.234 8 R HA 0.514 4.858 4.340 0.005 0.000 0.324 8 R C -1.197 175.184 176.300 0.135 0.000 1.054 8 R CA -0.347 55.834 56.100 0.135 0.000 0.912 8 R CB 0.400 30.739 30.300 0.066 0.000 1.030 8 R HN 0.397 nan 8.270 nan 0.000 0.455 9 V N 5.769 125.754 119.914 0.118 0.000 2.409 9 V HA 0.273 4.396 4.120 0.005 0.000 0.291 9 V C -0.343 175.798 176.094 0.078 0.000 1.020 9 V CA -0.873 61.473 62.300 0.076 0.000 0.848 9 V CB 1.772 33.561 31.823 -0.056 0.000 0.990 9 V HN 0.520 nan 8.190 nan 0.000 0.430 10 V N 5.779 125.733 119.914 0.067 0.000 2.406 10 V HA 0.328 4.452 4.120 0.005 0.000 0.272 10 V C 0.101 176.306 176.094 0.186 0.000 1.043 10 V CA -0.375 61.981 62.300 0.094 0.000 0.915 10 V CB 1.720 33.528 31.823 -0.025 0.000 0.988 10 V HN 0.643 nan 8.190 nan 0.000 0.466 11 V N 6.299 126.356 119.914 0.239 0.000 2.407 11 V HA 0.772 4.896 4.120 0.005 0.000 0.278 11 V C 0.909 177.218 176.094 0.359 0.000 1.037 11 V CA 0.106 62.561 62.300 0.258 0.000 0.900 11 V CB 1.116 33.033 31.823 0.156 0.000 0.983 11 V HN 0.926 nan 8.190 nan 0.000 0.459 15 G N 0.895 109.780 108.800 0.143 0.000 2.194 15 G HA2 0.060 4.023 3.960 0.005 0.000 0.236 15 G HA3 0.060 4.023 3.960 0.005 0.000 0.236 15 G C 0.694 175.606 174.900 0.020 0.000 0.987 15 G CA 0.091 45.220 45.100 0.048 0.000 0.635 15 G HN 1.478 nan 8.290 nan 0.000 0.520 16 G N -0.995 107.822 108.800 0.027 0.000 2.580 16 G HA2 0.557 4.520 3.960 0.005 0.000 0.278 16 G HA3 0.557 4.520 3.960 0.005 0.000 0.278 16 G C 1.167 176.075 174.900 0.013 0.000 1.212 16 G CA 0.522 45.630 45.100 0.012 0.000 0.939 16 G HN 0.886 nan 8.290 nan 0.000 0.513 17 V N -0.171 119.754 119.914 0.018 0.000 2.453 17 V HA -0.078 4.045 4.120 0.005 0.000 0.247 17 V C 2.269 178.384 176.094 0.036 0.000 1.048 17 V CA 2.465 64.780 62.300 0.026 0.000 1.049 17 V CB -0.519 31.323 31.823 0.031 0.000 0.672 17 V HN 0.670 nan 8.190 nan 0.000 0.457 18 D N 0.570 120.998 120.400 0.047 0.000 2.087 18 D HA -0.158 4.485 4.640 0.005 0.000 0.192 18 D C 2.418 178.715 176.300 -0.004 0.000 0.993 18 D CA 2.048 56.067 54.000 0.032 0.000 0.828 18 D CB -0.573 40.261 40.800 0.056 0.000 0.968 18 D HN 0.651 nan 8.370 nan 0.000 0.448 19 S N 0.302 116.001 115.700 -0.001 0.000 2.402 19 S HA -0.088 4.385 4.470 0.005 0.000 0.229 19 S C 2.139 176.754 174.600 0.026 0.000 1.021 19 S CA 1.115 59.321 58.200 0.010 0.000 0.974 19 S CB -0.320 62.887 63.200 0.013 0.000 0.800 19 S HN 0.066 nan 8.310 nan 0.000 0.484 20 S N 1.731 117.443 115.700 0.020 0.000 2.368 20 S HA -0.026 4.447 4.470 0.005 0.000 0.225 20 S C 1.954 176.567 174.600 0.022 0.000 1.030 20 S CA 1.263 59.474 58.200 0.017 0.000 0.999 20 S CB -0.635 62.568 63.200 0.005 0.000 0.844 20 S HN 0.421 nan 8.310 nan 0.000 0.459 21 V N 1.866 121.793 119.914 0.022 0.000 2.453 21 V HA -0.143 3.980 4.120 0.005 0.000 0.247 21 V C 2.512 178.622 176.094 0.026 0.000 1.048 21 V CA 1.874 64.189 62.300 0.025 0.000 1.049 21 V CB -1.274 30.567 31.823 0.029 0.000 0.672 21 V HN 0.504 nan 8.190 nan 0.000 0.457 22 T N 0.639 115.204 114.554 0.020 0.000 2.684 22 T HA -0.221 4.132 4.350 0.005 0.000 0.267 22 T C 2.095 176.821 174.700 0.043 0.000 1.036 22 T CA 1.825 63.941 62.100 0.027 0.000 1.148 22 T CB -0.457 68.429 68.868 0.029 0.000 0.863 22 T HN 0.577 nan 8.240 nan 0.000 0.436 23 A N 1.245 124.096 122.820 0.051 0.000 1.883 23 A HA -0.050 4.273 4.320 0.005 0.000 0.217 23 A C 2.290 179.911 177.584 0.061 0.000 1.186 23 A CA 1.689 53.764 52.037 0.063 0.000 0.624 23 A CB -0.871 18.169 19.000 0.067 0.000 0.822 23 A HN 0.460 nan 8.150 nan 0.000 0.444 24 L N -0.214 121.039 121.223 0.049 0.000 2.017 24 L HA -0.117 4.226 4.340 0.005 0.000 0.208 24 L C 2.265 179.169 176.870 0.057 0.000 1.073 24 L CA 1.770 56.638 54.840 0.047 0.000 0.745 24 L CB -0.414 41.666 42.059 0.035 0.000 0.894 24 L HN 0.397 nan 8.230 nan 0.000 0.432 25 L N -0.991 120.266 121.223 0.057 0.000 2.046 25 L HA -0.237 4.106 4.340 0.005 0.000 0.208 25 L C 2.590 179.522 176.870 0.103 0.000 1.077 25 L CA 1.418 56.298 54.840 0.068 0.000 0.747 25 L CB -0.672 41.422 42.059 0.059 0.000 0.896 25 L HN 0.337 nan 8.230 nan 0.000 0.432 26 L N -0.127 121.160 121.223 0.106 0.000 2.093 26 L HA -0.212 4.132 4.340 0.005 0.000 0.208 26 L C 2.688 179.698 176.870 0.232 0.000 1.085 26 L CA 1.093 56.038 54.840 0.175 0.000 0.755 26 L CB -0.370 41.727 42.059 0.062 0.000 0.904 26 L HN 0.210 nan 8.230 nan 0.000 0.435 27 K N 0.718 121.202 120.400 0.141 0.000 2.026 27 K HA -0.195 4.128 4.320 0.005 0.000 0.208 27 K C 1.889 178.543 176.600 0.090 0.000 1.048 27 K CA 1.520 57.876 56.287 0.115 0.000 0.929 27 K CB -0.078 32.470 32.500 0.081 0.000 0.713 27 K HN 0.220 nan 8.250 nan 0.000 0.439 28 E N 0.127 120.374 120.200 0.077 0.000 2.153 28 E HA -0.187 4.166 4.350 0.005 0.000 0.194 28 E C 1.755 178.378 176.600 0.039 0.000 0.988 28 E CA 1.123 57.553 56.400 0.050 0.000 0.811 28 E CB 0.042 29.770 29.700 0.046 0.000 0.746 28 E HN 0.456 nan 8.360 nan 0.000 0.466 29 Q N -0.845 118.997 119.800 0.071 0.000 2.444 29 Q HA 0.041 4.384 4.340 0.005 0.000 0.206 29 Q C 0.818 176.736 176.000 -0.138 0.000 0.948 29 Q CA 0.405 56.216 55.803 0.013 0.000 0.946 29 Q CB 0.711 29.528 28.738 0.132 0.000 1.027 29 Q HN 0.406 nan 8.270 nan 0.000 0.513 30 G N 0.040 108.803 108.800 -0.061 0.000 2.141 30 G HA2 -0.292 3.671 3.960 0.005 0.000 0.242 30 G HA3 -0.292 3.671 3.960 0.005 0.000 0.242 30 G C -0.284 174.538 174.900 -0.130 0.000 0.982 30 G CA -0.268 44.768 45.100 -0.106 0.000 0.662 30 G HN 0.299 nan 8.290 nan 0.000 0.527 31 Y N 0.592 120.907 120.300 0.025 0.000 2.357 31 Y HA 0.411 4.964 4.550 0.005 0.000 0.340 31 Y C 0.942 176.867 175.900 0.043 0.000 1.260 31 Y CA 0.005 58.126 58.100 0.035 0.000 1.425 31 Y CB 0.542 39.025 38.460 0.037 0.000 1.326 31 Y HN 0.104 nan 8.280 nan 0.000 0.580 32 D N 1.710 122.254 120.400 0.238 0.000 2.402 32 D HA 0.207 4.850 4.640 0.005 0.000 0.235 32 D C -1.243 175.151 176.300 0.157 0.000 1.226 32 D CA 0.058 54.150 54.000 0.154 0.000 0.918 32 D CB -0.060 40.813 40.800 0.123 0.000 1.043 32 D HN 0.195 nan 8.370 nan 0.000 0.506 33 V N 5.245 125.244 119.914 0.143 0.000 2.427 33 V HA 0.433 4.556 4.120 0.005 0.000 0.286 33 V C 0.567 176.739 176.094 0.130 0.000 1.034 33 V CA -0.751 61.629 62.300 0.133 0.000 0.893 33 V CB 1.521 33.422 31.823 0.129 0.000 0.982 33 V HN 0.369 nan 8.190 nan 0.000 0.452 34 I N 3.525 124.182 120.570 0.146 0.000 2.418 34 I HA 0.555 4.728 4.170 0.005 0.000 0.287 34 I C 0.691 176.941 176.117 0.222 0.000 1.008 34 I CA -0.392 61.021 61.300 0.188 0.000 1.104 34 I CB 1.966 40.097 38.000 0.218 0.000 1.264 34 I HN 0.726 nan 8.210 nan 0.000 0.438 35 G N 7.433 116.371 108.800 0.229 0.000 2.353 35 G HA2 0.637 4.601 3.960 0.005 0.000 0.284 35 G HA3 0.637 4.601 3.960 0.005 0.000 0.284 35 G C -0.528 174.595 174.900 0.372 0.000 1.172 35 G CA -0.266 44.995 45.100 0.268 0.000 0.854 35 G HN 0.383 nan 8.290 nan 0.000 0.485 36 I N 2.285 123.115 120.570 0.433 0.000 2.466 36 I HA 0.375 4.548 4.170 0.005 0.000 0.289 36 I C -0.742 175.633 176.117 0.430 0.000 1.026 36 I CA -0.722 60.893 61.300 0.524 0.000 1.078 36 I CB 1.695 40.114 38.000 0.699 0.000 1.249 36 I HN 0.452 nan 8.210 nan 0.000 0.429 40 N N 2.115 120.731 118.700 -0.139 0.000 2.171 40 N HA 0.086 4.829 4.740 0.005 0.000 0.212 40 N C -0.891 174.615 175.510 -0.006 0.000 1.184 40 N CA 0.074 53.086 53.050 -0.063 0.000 0.888 40 N CB 0.629 39.018 38.487 -0.163 0.000 1.038 40 N HN 0.509 nan 8.380 nan 0.000 0.517 41 W N 1.258 122.437 121.300 -0.202 0.000 3.042 41 W HA 0.250 4.914 4.660 0.006 0.000 0.337 41 W C -1.675 174.818 176.519 -0.044 0.000 1.086 41 W CA -0.582 56.688 57.345 -0.125 0.000 1.236 41 W CB 1.707 31.076 29.460 -0.151 0.000 1.381 41 W HN -0.192 nan 8.180 nan 0.000 0.472 42 D N 3.546 123.577 120.400 -0.615 0.000 2.396 42 D HA 0.121 4.765 4.640 0.005 0.000 0.225 42 D C -0.638 175.465 176.300 -0.328 0.000 1.121 42 D CA 0.457 54.232 54.000 -0.375 0.000 0.853 42 D CB 0.818 41.416 40.800 -0.336 0.000 1.043 42 D HN 0.177 nan 8.370 nan 0.000 0.500 43 D N 2.603 122.995 120.400 -0.014 0.000 2.886 43 D HA 0.178 4.821 4.640 0.005 0.000 0.355 43 D C -0.748 175.619 176.300 0.112 0.000 1.274 43 D CA -0.334 53.770 54.000 0.172 0.000 0.836 43 D CB 0.383 41.409 40.800 0.377 0.000 1.109 43 D HN 0.169 nan 8.370 nan 0.000 0.488 44 T N 0.490 115.073 114.554 0.049 0.000 2.909 44 T HA 0.217 4.571 4.350 0.005 0.000 0.289 44 T C 0.274 175.000 174.700 0.045 0.000 1.005 44 T CA -0.510 61.612 62.100 0.035 0.000 1.084 44 T CB 1.274 70.143 68.868 0.001 0.000 0.975 44 T HN 0.068 nan 8.240 nan 0.000 0.509 51 T N 1.514 116.117 114.554 0.082 0.000 2.777 51 T HA 0.000 4.354 4.350 0.005 0.000 0.266 51 T C 1.915 176.679 174.700 0.107 0.000 1.040 51 T CA 1.979 64.131 62.100 0.086 0.000 1.141 51 T CB -0.563 68.367 68.868 0.104 0.000 0.868 51 T HN 0.771 nan 8.240 nan 0.000 0.444 52 A N 1.528 124.439 122.820 0.153 0.000 1.972 52 A HA -0.122 4.201 4.320 0.005 0.000 0.219 52 A C 2.523 180.158 177.584 0.086 0.000 1.169 52 A CA 1.956 54.145 52.037 0.254 0.000 0.635 52 A CB -1.240 17.937 19.000 0.295 0.000 0.810 52 A HN 0.497 nan 8.150 nan 0.000 0.446 53 T N 0.399 114.981 114.554 0.047 0.000 2.674 53 T HA -0.163 4.190 4.350 0.005 0.000 0.265 53 T C 1.730 176.415 174.700 -0.024 0.000 1.039 53 T CA 1.747 63.853 62.100 0.011 0.000 1.150 53 T CB -0.344 68.534 68.868 0.018 0.000 0.864 53 T HN 0.723 nan 8.240 nan 0.000 0.427 54 E N 1.297 121.486 120.200 -0.018 0.000 2.038 54 E HA -0.175 4.178 4.350 0.005 0.000 0.195 54 E C 2.130 178.680 176.600 -0.083 0.000 1.000 54 E CA 1.383 57.759 56.400 -0.039 0.000 0.803 54 E CB -0.225 29.467 29.700 -0.014 0.000 0.750 54 E HN 0.376 nan 8.360 nan 0.000 0.448 55 D N -0.069 120.287 120.400 -0.073 0.000 2.144 55 D HA -0.162 4.482 4.640 0.005 0.000 0.199 55 D C 1.723 177.826 176.300 -0.328 0.000 0.984 55 D CA 0.852 54.789 54.000 -0.104 0.000 0.834 55 D CB -0.346 40.499 40.800 0.075 0.000 0.955 55 D HN 0.165 nan 8.370 nan 0.000 0.465 56 Y N 1.840 121.698 120.300 -0.737 0.000 2.274 56 Y HA -0.156 4.397 4.550 0.005 0.000 0.290 56 Y C 1.919 177.541 175.900 -0.463 0.000 1.145 56 Y CA 1.229 58.807 58.100 -0.870 0.000 1.203 56 Y CB 0.027 37.981 38.460 -0.844 0.000 0.984 56 Y HN -0.116 nan 8.280 nan 0.000 0.533 57 K N -0.323 119.876 120.400 -0.335 0.000 2.063 57 K HA -0.183 4.140 4.320 0.005 0.000 0.208 57 K C 1.662 178.067 176.600 -0.325 0.000 1.048 57 K CA 1.629 57.730 56.287 -0.311 0.000 0.928 57 K CB -0.168 32.228 32.500 -0.173 0.000 0.713 57 K HN 0.300 nan 8.250 nan 0.000 0.442 58 D N 0.375 120.619 120.400 -0.259 0.000 2.123 58 D HA -0.101 4.543 4.640 0.005 0.000 0.200 58 D C 2.042 178.198 176.300 -0.241 0.000 0.976 58 D CA 0.802 54.681 54.000 -0.201 0.000 0.831 58 D CB -0.235 40.491 40.800 -0.124 0.000 0.974 58 D HN -0.084 nan 8.370 nan 0.000 0.469 59 V N 1.031 120.764 119.914 -0.302 0.000 2.252 59 V HA -0.248 3.876 4.120 0.005 0.000 0.249 59 V C 2.724 178.526 176.094 -0.487 0.000 1.056 59 V CA 1.282 63.401 62.300 -0.302 0.000 1.022 59 V CB -0.646 31.023 31.823 -0.256 0.000 0.641 59 V HN 0.048 nan 8.190 nan 0.000 0.445 60 V N 0.243 119.683 119.914 -0.791 0.000 2.255 60 V HA -0.286 3.838 4.120 0.005 0.000 0.247 60 V C 2.736 178.505 176.094 -0.543 0.000 1.051 60 V CA 2.152 63.844 62.300 -1.013 0.000 1.018 60 V CB -1.293 29.900 31.823 -1.050 0.000 0.641 60 V HN 0.573 nan 8.190 nan 0.000 0.445 61 A N -0.396 122.204 122.820 -0.367 0.000 1.908 61 A HA -0.186 4.138 4.320 0.005 0.000 0.218 61 A C 2.392 179.875 177.584 -0.167 0.000 1.181 61 A CA 2.338 54.243 52.037 -0.220 0.000 0.627 61 A CB -0.705 18.194 19.000 -0.169 0.000 0.818 61 A HN 0.351 nan 8.150 nan 0.000 0.445 62 V N -0.481 119.333 119.914 -0.168 0.000 2.323 62 V HA -0.157 3.966 4.120 0.005 0.000 0.244 62 V C 3.050 179.098 176.094 -0.078 0.000 1.041 62 V CA 1.724 63.964 62.300 -0.100 0.000 1.025 62 V CB -1.143 30.636 31.823 -0.073 0.000 0.656 62 V HN 0.615 nan 8.190 nan 0.000 0.451 63 A N -0.118 122.636 122.820 -0.111 0.000 1.940 63 A HA -0.272 4.051 4.320 0.005 0.000 0.219 63 A C 1.966 179.551 177.584 0.001 0.000 1.176 63 A CA 2.172 54.191 52.037 -0.029 0.000 0.631 63 A CB -0.586 18.409 19.000 -0.009 0.000 0.814 63 A HN 0.544 nan 8.150 nan 0.000 0.446 64 D N -1.043 119.324 120.400 -0.055 0.000 2.149 64 D HA -0.111 4.533 4.640 0.005 0.000 0.201 64 D C 2.129 178.419 176.300 -0.017 0.000 0.972 64 D CA 0.916 54.906 54.000 -0.017 0.000 0.835 64 D CB -0.285 40.487 40.800 -0.045 0.000 0.966 64 D HN 0.367 nan 8.370 nan 0.000 0.476 65 Q N 0.756 120.536 119.800 -0.033 0.000 2.002 65 Q HA -0.122 4.221 4.340 0.005 0.000 0.204 65 Q C 2.368 178.366 176.000 -0.004 0.000 0.988 65 Q CA 0.937 56.727 55.803 -0.021 0.000 0.843 65 Q CB -0.269 28.453 28.738 -0.027 0.000 0.908 65 Q HN 0.486 nan 8.270 nan 0.000 0.420 66 I N -2.994 117.577 120.570 0.002 0.000 3.291 66 I HA 0.176 4.349 4.170 0.005 0.000 0.279 66 I C 0.797 176.930 176.117 0.026 0.000 1.294 66 I CA 1.052 62.362 61.300 0.017 0.000 1.428 66 I CB -0.437 37.578 38.000 0.024 0.000 1.070 66 I HN 0.272 nan 8.210 nan 0.000 0.478 67 G N 3.537 112.353 108.800 0.027 0.000 2.326 67 G HA2 -0.240 3.723 3.960 0.005 0.000 0.286 67 G HA3 -0.240 3.723 3.960 0.005 0.000 0.286 67 G C -0.188 174.738 174.900 0.045 0.000 1.096 67 G CA 0.468 45.588 45.100 0.033 0.000 1.003 67 G HN 0.824 nan 8.290 nan 0.000 0.503 68 I N -2.477 118.128 120.570 0.060 0.000 2.740 68 I HA 0.871 5.045 4.170 0.005 0.000 0.303 68 I C -2.064 174.091 176.117 0.064 0.000 1.044 68 I CA -3.363 57.978 61.300 0.068 0.000 1.064 68 I CB 2.117 40.168 38.000 0.085 0.000 1.249 68 I HN -0.043 nan 8.210 nan 0.000 0.433 69 P HA 0.191 nan 4.420 nan 0.000 0.272 69 P C -1.646 175.578 177.300 -0.128 0.000 1.223 69 P CA 0.287 63.300 63.100 -0.144 0.000 0.784 69 P CB 0.239 31.877 31.700 -0.103 0.000 0.923 70 Y N -0.448 119.612 120.300 -0.400 0.000 2.492 70 Y HA 0.756 5.309 4.550 0.005 0.000 0.346 70 Y C -1.215 174.341 175.900 -0.575 0.000 0.997 70 Y CA -1.320 56.614 58.100 -0.278 0.000 1.025 70 Y CB 1.087 39.457 38.460 -0.151 0.000 1.263 70 Y HN 0.278 nan 8.280 nan 0.000 0.454 71 Y N 0.314 120.828 120.300 0.356 0.000 2.705 71 Y HA 0.735 5.288 4.550 0.005 0.000 0.332 71 Y C -0.474 175.691 175.900 0.441 0.000 1.157 71 Y CA -1.408 56.890 58.100 0.330 0.000 1.091 71 Y CB 2.268 40.857 38.460 0.214 0.000 1.301 71 Y HN 0.700 nan 8.280 nan 0.000 0.488 72 S N 0.712 116.681 115.700 0.448 0.000 2.677 72 S HA 0.679 5.152 4.470 0.005 0.000 0.283 72 S C -2.043 172.565 174.600 0.014 0.000 1.159 72 S CA -0.516 57.795 58.200 0.186 0.000 1.001 72 S CB 0.983 64.086 63.200 -0.162 0.000 1.032 72 S HN 0.566 nan 8.310 nan 0.000 0.487 73 V N 4.974 124.787 119.914 -0.169 0.000 2.769 73 V HA 0.654 4.778 4.120 0.005 0.000 0.312 73 V C -0.923 174.792 176.094 -0.632 0.000 1.061 73 V CA -0.858 61.132 62.300 -0.517 0.000 0.931 73 V CB 2.098 33.277 31.823 -1.074 0.000 1.010 73 V HN 0.907 nan 8.190 nan 0.000 0.433 74 N N 4.435 122.763 118.700 -0.620 0.000 2.446 74 N HA 0.385 5.128 4.740 0.005 0.000 0.265 74 N C -1.124 174.135 175.510 -0.418 0.000 0.975 74 N CA -0.204 52.589 53.050 -0.430 0.000 0.928 74 N CB 1.211 39.567 38.487 -0.219 0.000 1.160 74 N HN 0.552 nan 8.380 nan 0.000 0.495 75 F N 1.767 121.684 119.950 -0.055 0.000 2.855 75 F HA 0.337 4.867 4.527 0.006 0.000 0.317 75 F C 1.619 177.478 175.800 0.099 0.000 1.169 75 F CA -0.568 57.443 58.000 0.019 0.000 1.299 75 F CB 0.231 39.253 39.000 0.037 0.000 0.962 75 F HN 0.492 nan 8.300 nan 0.000 0.506 76 E N 0.639 120.950 120.200 0.186 0.000 2.070 76 E HA -0.274 4.080 4.350 0.005 0.000 0.197 76 E C 2.237 178.999 176.600 0.270 0.000 1.004 76 E CA 1.492 57.999 56.400 0.178 0.000 0.805 76 E CB 0.068 29.777 29.700 0.014 0.000 0.744 76 E HN 0.330 nan 8.360 nan 0.000 0.451 77 K N 0.829 121.351 120.400 0.203 0.000 2.002 77 K HA -0.229 4.094 4.320 0.005 0.000 0.209 77 K C 1.977 178.750 176.600 0.289 0.000 1.048 77 K CA 1.703 58.111 56.287 0.203 0.000 0.930 77 K CB 0.048 32.624 32.500 0.128 0.000 0.714 77 K HN -0.030 nan 8.250 nan 0.000 0.438 78 E N -0.430 119.928 120.200 0.264 0.000 2.077 78 E HA -0.200 4.153 4.350 0.005 0.000 0.193 78 E C 1.760 178.499 176.600 0.231 0.000 0.989 78 E CA 1.427 57.946 56.400 0.198 0.000 0.800 78 E CB -0.324 29.436 29.700 0.101 0.000 0.746 78 E HN 0.388 nan 8.360 nan 0.000 0.452 79 Y N -0.026 120.406 120.300 0.220 0.000 2.145 79 Y HA -0.255 4.298 4.550 0.005 0.000 0.286 79 Y C 2.131 178.210 175.900 0.298 0.000 1.145 79 Y CA 1.724 59.967 58.100 0.239 0.000 1.148 79 Y CB -0.191 38.434 38.460 0.275 0.000 0.981 79 Y HN 0.221 nan 8.280 nan 0.000 0.507 80 W N 1.579 123.107 121.300 0.381 0.000 2.333 80 W HA -0.264 4.400 4.660 0.006 0.000 0.316 80 W C 1.424 178.064 176.519 0.202 0.000 1.215 80 W CA 2.422 59.956 57.345 0.316 0.000 1.278 80 W CB -0.599 28.979 29.460 0.196 0.000 1.154 80 W HN 0.213 nan 8.180 nan 0.000 0.486 81 D N -0.569 120.065 120.400 0.390 0.000 2.144 81 D HA -0.106 4.537 4.640 0.005 0.000 0.200 81 D C 2.259 178.615 176.300 0.093 0.000 0.978 81 D CA 1.395 55.549 54.000 0.257 0.000 0.833 81 D CB -0.223 40.717 40.800 0.235 0.000 0.961 81 D HN 0.272 nan 8.370 nan 0.000 0.470 82 R N -0.622 119.898 120.500 0.033 0.000 2.307 82 R HA 0.172 4.515 4.340 0.005 0.000 0.200 82 R C 1.481 177.722 176.300 -0.099 0.000 0.893 82 R CA 0.109 56.194 56.100 -0.026 0.000 1.042 82 R CB 1.143 31.423 30.300 -0.034 0.000 1.059 82 R HN 0.047 nan 8.270 nan 0.000 0.530 83 V N -0.901 118.888 119.914 -0.208 0.000 2.948 83 V HA 0.017 4.140 4.120 0.005 0.000 0.234 83 V C 1.322 177.354 176.094 -0.103 0.000 1.205 83 V CA 0.448 62.587 62.300 -0.269 0.000 1.234 83 V CB -0.360 30.980 31.823 -0.805 0.000 1.020 83 V HN 0.050 nan 8.190 nan 0.000 0.491 84 F N 1.609 121.301 119.950 -0.431 0.000 2.146 84 F HA -0.043 4.487 4.527 0.005 0.000 0.298 84 F C 2.485 178.033 175.800 -0.420 0.000 1.096 84 F CA 1.586 59.293 58.000 -0.489 0.000 1.275 84 F CB 0.014 38.565 39.000 -0.748 0.000 1.008 84 F HN 0.103 nan 8.300 nan 0.000 0.480 85 E N -0.617 119.347 120.200 -0.393 0.000 2.110 85 E HA -0.288 4.066 4.350 0.005 0.000 0.193 85 E C 2.064 178.565 176.600 -0.165 0.000 0.988 85 E CA 1.548 57.786 56.400 -0.271 0.000 0.804 85 E CB -1.075 28.571 29.700 -0.090 0.000 0.745 85 E HN 0.657 nan 8.360 nan 0.000 0.458 86 Y N 0.867 121.069 120.300 -0.165 0.000 2.128 86 Y HA -0.291 4.262 4.550 0.005 0.000 0.284 86 Y C 2.216 178.042 175.900 -0.123 0.000 1.154 86 Y CA 1.702 59.733 58.100 -0.114 0.000 1.149 86 Y CB -0.690 37.722 38.460 -0.080 0.000 0.976 86 Y HN -0.001 nan 8.280 nan 0.000 0.505 87 F N 0.760 120.374 119.950 -0.560 0.000 2.065 87 F HA -0.274 4.256 4.527 0.005 0.000 0.298 87 F C 1.988 177.478 175.800 -0.516 0.000 1.112 87 F CA 2.160 59.813 58.000 -0.578 0.000 1.212 87 F CB -0.645 38.138 39.000 -0.362 0.000 0.975 87 F HN 0.113 nan 8.300 nan 0.000 0.476 88 L N -0.183 120.757 121.223 -0.470 0.000 2.046 88 L HA -0.190 4.153 4.340 0.005 0.000 0.208 88 L C 2.784 179.486 176.870 -0.279 0.000 1.077 88 L CA 1.209 55.825 54.840 -0.373 0.000 0.747 88 L CB -1.312 40.517 42.059 -0.382 0.000 0.896 88 L HN 0.274 nan 8.230 nan 0.000 0.432 89 A N -0.557 122.091 122.820 -0.287 0.000 1.969 89 A HA -0.160 4.163 4.320 0.005 0.000 0.218 89 A C 2.183 179.606 177.584 -0.269 0.000 1.169 89 A CA 1.164 53.075 52.037 -0.209 0.000 0.635 89 A CB -0.261 18.653 19.000 -0.143 0.000 0.810 89 A HN 0.327 nan 8.150 nan 0.000 0.445 90 E N -0.517 119.402 120.200 -0.468 0.000 2.051 90 E HA -0.203 4.151 4.350 0.005 0.000 0.192 90 E C 1.795 178.144 176.600 -0.419 0.000 0.991 90 E CA 1.411 57.503 56.400 -0.513 0.000 0.799 90 E CB -0.555 28.669 29.700 -0.793 0.000 0.748 90 E HN 0.765 nan 8.360 nan 0.000 0.449 91 Y N 1.067 121.145 120.300 -0.371 0.000 2.165 91 Y HA -0.134 4.420 4.550 0.006 0.000 0.286 91 Y C 2.525 178.304 175.900 -0.202 0.000 1.155 91 Y CA 1.178 59.100 58.100 -0.296 0.000 1.164 91 Y CB -0.334 37.906 38.460 -0.366 0.000 0.978 91 Y HN -0.005 nan 8.280 nan 0.000 0.513 92 R N -0.598 119.877 120.500 -0.041 0.000 2.152 92 R HA -0.088 4.256 4.340 0.005 0.000 0.232 92 R C 2.076 178.352 176.300 -0.040 0.000 1.117 92 R CA 1.046 57.123 56.100 -0.039 0.000 0.981 92 R CB -0.387 29.886 30.300 -0.045 0.000 0.870 92 R HN 0.271 nan 8.270 nan 0.000 0.451 93 A N -0.286 122.493 122.820 -0.068 0.000 2.251 93 A HA 0.244 4.568 4.320 0.005 0.000 0.209 93 A C 1.293 178.852 177.584 -0.042 0.000 1.187 93 A CA 0.677 52.681 52.037 -0.055 0.000 0.823 93 A CB 0.176 19.134 19.000 -0.069 0.000 0.846 93 A HN 0.419 nan 8.150 nan 0.000 0.486 94 G N -0.670 108.106 108.800 -0.039 0.000 2.136 94 G HA2 -0.236 3.727 3.960 0.005 0.000 0.242 94 G HA3 -0.236 3.727 3.960 0.005 0.000 0.242 94 G C 0.281 175.160 174.900 -0.037 0.000 0.989 94 G CA 0.352 45.442 45.100 -0.016 0.000 0.682 94 G HN 0.633 nan 8.290 nan 0.000 0.522 95 R N -0.618 119.817 120.500 -0.108 0.000 2.700 95 R HA 0.674 5.017 4.340 0.005 0.000 0.253 95 R C -0.522 175.620 176.300 -0.264 0.000 1.091 95 R CA -0.422 55.595 56.100 -0.138 0.000 1.104 95 R CB 0.890 31.112 30.300 -0.131 0.000 1.202 95 R HN 0.106 nan 8.270 nan 0.000 0.532 96 T N 3.944 118.367 114.554 -0.219 0.000 2.770 96 T HA 0.274 4.627 4.350 0.005 0.000 0.297 96 T C -2.332 172.204 174.700 -0.272 0.000 0.997 96 T CA -1.455 60.476 62.100 -0.282 0.000 0.949 96 T CB 1.359 70.176 68.868 -0.084 0.000 0.941 96 T HN 0.354 nan 8.240 nan 0.000 0.457 97 P HA 0.177 nan 4.420 nan 0.000 0.274 97 P C -0.500 176.862 177.300 0.102 0.000 1.237 97 P CA -0.600 62.355 63.100 -0.243 0.000 0.793 97 P CB 0.747 32.128 31.700 -0.533 0.000 0.977 98 N N 2.105 120.984 118.700 0.299 0.000 2.776 98 N HA 0.168 4.911 4.740 0.005 0.000 0.245 98 N C -1.653 174.091 175.510 0.390 0.000 1.121 98 N CA -2.230 51.015 53.050 0.325 0.000 0.852 98 N CB 0.860 39.499 38.487 0.253 0.000 1.142 98 N HN 0.190 nan 8.380 nan 0.000 0.514 99 P HA -0.061 nan 4.420 nan 0.000 0.218 99 P C 0.519 177.924 177.300 0.176 0.000 1.149 99 P CA 0.905 64.240 63.100 0.393 0.000 0.817 99 P CB 0.711 32.656 31.700 0.409 0.000 0.785 100 D N 0.171 120.652 120.400 0.135 0.000 2.117 100 D HA -0.065 4.579 4.640 0.005 0.000 0.197 100 D C 1.313 177.683 176.300 0.116 0.000 0.987 100 D CA 0.642 54.678 54.000 0.061 0.000 0.829 100 D CB -0.682 40.017 40.800 -0.168 0.000 0.961 100 D HN 0.026 nan 8.370 nan 0.000 0.460 104 N N 1.800 120.585 118.700 0.141 0.000 2.120 104 N HA -0.133 4.610 4.740 0.005 0.000 0.188 104 N C 1.558 177.241 175.510 0.289 0.000 1.024 104 N CA 1.685 54.911 53.050 0.293 0.000 0.852 104 N CB -0.467 38.180 38.487 0.265 0.000 1.003 104 N HN 0.735 nan 8.380 nan 0.000 0.424 105 K N 0.840 121.288 120.400 0.080 0.000 2.097 105 K HA -0.086 4.237 4.320 0.005 0.000 0.206 105 K C 0.932 177.542 176.600 0.016 0.000 1.049 105 K CA 1.139 57.423 56.287 -0.005 0.000 0.933 105 K CB 0.277 32.700 32.500 -0.129 0.000 0.717 105 K HN 0.081 nan 8.250 nan 0.000 0.442 106 E N -0.557 119.642 120.200 -0.001 0.000 2.434 106 E HA 0.055 4.408 4.350 0.005 0.000 0.207 106 E C 1.640 178.226 176.600 -0.023 0.000 0.929 106 E CA 0.168 56.552 56.400 -0.028 0.000 1.001 106 E CB 0.674 30.332 29.700 -0.070 0.000 1.016 106 E HN 0.263 nan 8.360 nan 0.000 0.502 107 I N 0.454 121.031 120.570 0.011 0.000 3.632 107 I HA 0.031 4.204 4.170 0.005 0.000 0.246 107 I C 1.941 178.057 176.117 -0.001 0.000 1.125 107 I CA 0.374 61.664 61.300 -0.015 0.000 1.519 107 I CB -0.862 37.187 38.000 0.081 0.000 1.555 107 I HN -0.078 nan 8.210 nan 0.000 0.452 108 K N 0.523 120.918 120.400 -0.007 0.000 2.211 108 K HA -0.100 4.223 4.320 0.005 0.000 0.204 108 K C 0.959 177.341 176.600 -0.364 0.000 1.047 108 K CA 1.652 57.806 56.287 -0.221 0.000 0.935 108 K CB -0.047 32.255 32.500 -0.331 0.000 0.728 108 K HN 0.208 nan 8.250 nan 0.000 0.452 109 F N -0.479 119.557 119.950 0.143 0.000 2.735 109 F HA 0.267 4.798 4.527 0.006 0.000 0.308 109 F C 1.390 177.222 175.800 0.053 0.000 1.112 109 F CA -0.354 57.715 58.000 0.116 0.000 1.235 109 F CB 0.638 39.684 39.000 0.077 0.000 1.027 109 F HN -0.185 nan 8.300 nan 0.000 0.528 110 K N -0.067 120.411 120.400 0.130 0.000 2.644 110 K HA 0.428 4.751 4.320 0.005 0.000 0.231 110 K C 2.140 178.727 176.600 -0.022 0.000 1.493 110 K CA 0.833 57.150 56.287 0.050 0.000 0.836 110 K CB -0.277 32.233 32.500 0.018 0.000 1.853 110 K HN -0.081 nan 8.250 nan 0.000 0.390 111 A N 1.015 123.753 122.820 -0.136 0.000 1.892 111 A HA -0.208 4.115 4.320 0.005 0.000 0.218 111 A C 2.010 179.453 177.584 -0.234 0.000 1.188 111 A CA 1.852 53.667 52.037 -0.369 0.000 0.631 111 A CB -0.855 17.650 19.000 -0.825 0.000 0.822 111 A HN 0.483 nan 8.150 nan 0.000 0.447 112 F N -0.111 119.701 119.950 -0.229 0.000 2.206 112 F HA -0.049 4.481 4.527 0.005 0.000 0.298 112 F C 1.820 177.703 175.800 0.138 0.000 1.090 112 F CA 1.356 59.410 58.000 0.090 0.000 1.323 112 F CB -0.317 38.714 39.000 0.051 0.000 1.028 112 F HN 0.201 nan 8.300 nan 0.000 0.492 113 L N 0.798 122.029 121.223 0.012 0.000 1.994 113 L HA -0.196 4.148 4.340 0.005 0.000 0.208 113 L C 1.933 178.764 176.870 -0.064 0.000 1.071 113 L CA 2.139 56.943 54.840 -0.061 0.000 0.745 113 L CB -1.268 40.828 42.059 0.062 0.000 0.892 113 L HN 0.046 nan 8.230 nan 0.000 0.431 114 D N -1.578 118.819 120.400 -0.006 0.000 2.144 114 D HA -0.253 4.390 4.640 0.005 0.000 0.199 114 D C 2.016 178.333 176.300 0.028 0.000 0.984 114 D CA 1.541 55.544 54.000 0.004 0.000 0.834 114 D CB -0.386 40.427 40.800 0.022 0.000 0.955 114 D HN 0.488 nan 8.370 nan 0.000 0.465 115 Y N 1.748 122.027 120.300 -0.035 0.000 2.114 115 Y HA -0.181 4.372 4.550 0.005 0.000 0.284 115 Y C 2.343 178.178 175.900 -0.109 0.000 1.143 115 Y CA 1.765 59.873 58.100 0.013 0.000 1.135 115 Y CB -0.521 38.076 38.460 0.229 0.000 0.980 115 Y HN -0.043 nan 8.280 nan 0.000 0.499 116 A N 0.180 122.842 122.820 -0.264 0.000 1.940 116 A HA -0.183 4.140 4.320 0.005 0.000 0.219 116 A C 2.287 179.709 177.584 -0.269 0.000 1.176 116 A CA 1.960 53.779 52.037 -0.364 0.000 0.631 116 A CB -1.206 17.530 19.000 -0.440 0.000 0.814 116 A HN 0.592 nan 8.150 nan 0.000 0.446 117 I N 0.304 120.756 120.570 -0.198 0.000 2.361 117 I HA -0.210 3.963 4.170 0.005 0.000 0.251 117 I C 2.666 178.687 176.117 -0.160 0.000 1.133 117 I CA 1.707 62.916 61.300 -0.151 0.000 1.413 117 I CB -0.243 37.694 38.000 -0.105 0.000 1.073 117 I HN 0.544 nan 8.210 nan 0.000 0.424 118 T N -1.339 113.094 114.554 -0.202 0.000 3.072 118 T HA -0.014 4.339 4.350 0.005 0.000 0.266 118 T C 1.362 175.909 174.700 -0.256 0.000 1.127 118 T CA 0.675 62.652 62.100 -0.206 0.000 1.107 118 T CB -0.344 68.404 68.868 -0.199 0.000 0.910 118 T HN 0.303 nan 8.240 nan 0.000 0.513 119 L N 0.671 121.714 121.223 -0.300 0.000 2.653 119 L HA 0.426 4.769 4.340 0.005 0.000 0.231 119 L C 1.766 178.545 176.870 -0.151 0.000 1.153 119 L CA 0.129 54.817 54.840 -0.253 0.000 0.933 119 L CB -0.301 41.580 42.059 -0.297 0.000 1.175 119 L HN 0.517 nan 8.230 nan 0.000 0.473 120 G N 0.566 109.287 108.800 -0.132 0.000 2.198 120 G HA2 -0.297 3.666 3.960 0.005 0.000 0.260 120 G HA3 -0.297 3.666 3.960 0.005 0.000 0.260 120 G C 0.451 175.305 174.900 -0.076 0.000 1.025 120 G CA 0.140 45.186 45.100 -0.090 0.000 0.769 120 G HN 0.520 nan 8.290 nan 0.000 0.507 121 A N -0.352 122.409 122.820 -0.098 0.000 2.511 121 A HA 0.504 4.827 4.320 0.005 0.000 0.242 121 A C 1.259 178.780 177.584 -0.106 0.000 1.069 121 A CA 0.830 52.819 52.037 -0.080 0.000 0.763 121 A CB 0.355 19.290 19.000 -0.108 0.000 1.001 121 A HN 0.272 nan 8.150 nan 0.000 0.498 122 D N 0.093 120.439 120.400 -0.091 0.000 2.201 122 D HA 0.077 4.721 4.640 0.005 0.000 0.209 122 D C -0.415 175.562 176.300 -0.539 0.000 0.961 122 D CA 1.699 55.544 54.000 -0.258 0.000 0.861 122 D CB 0.082 40.809 40.800 -0.120 0.000 0.997 122 D HN 0.640 nan 8.370 nan 0.000 0.486 123 Y N -0.386 119.887 120.300 -0.044 0.000 2.545 123 Y HA 0.321 4.874 4.550 0.005 0.000 0.348 123 Y C -0.007 175.861 175.900 -0.054 0.000 1.002 123 Y CA -1.424 56.642 58.100 -0.056 0.000 1.039 123 Y CB 1.903 40.307 38.460 -0.093 0.000 1.271 123 Y HN -0.326 nan 8.280 nan 0.000 0.467 124 V N 0.007 119.995 119.914 0.122 0.000 2.617 124 V HA 0.987 5.110 4.120 0.005 0.000 0.298 124 V C -0.293 175.886 176.094 0.142 0.000 1.048 124 V CA -0.688 61.684 62.300 0.119 0.000 0.964 124 V CB 1.029 32.922 31.823 0.117 0.000 1.004 124 V HN 0.914 nan 8.190 nan 0.000 0.466 125 A N 3.415 126.328 122.820 0.155 0.000 2.401 125 A HA 0.984 5.307 4.320 0.005 0.000 0.310 125 A C 0.022 177.726 177.584 0.200 0.000 1.075 125 A CA -0.059 52.050 52.037 0.120 0.000 0.746 125 A CB 1.910 20.936 19.000 0.044 0.000 1.277 125 A HN 1.666 nan 8.150 nan 0.000 0.425 126 T N -2.043 112.674 114.554 0.273 0.000 2.887 126 T HA 0.621 4.974 4.350 0.005 0.000 0.292 126 T C 0.606 175.446 174.700 0.233 0.000 1.087 126 T CA 0.040 62.294 62.100 0.257 0.000 1.009 126 T CB 1.496 70.624 68.868 0.435 0.000 1.203 126 T HN 1.290 nan 8.240 nan 0.000 0.518 127 G N -0.422 108.405 108.800 0.045 0.000 3.327 127 G HA2 0.205 4.168 3.960 0.005 0.000 0.240 127 G HA3 0.205 4.168 3.960 0.005 0.000 0.240 127 G C 0.083 174.887 174.900 -0.160 0.000 1.222 127 G CA -0.343 44.717 45.100 -0.067 0.000 0.871 127 G HN 0.856 nan 8.290 nan 0.000 0.525 128 H N -0.458 118.636 119.070 0.040 0.000 2.928 128 H HA 0.084 4.643 4.556 0.006 0.000 0.338 128 H C -0.456 174.718 175.328 -0.258 0.000 1.047 128 H CA 0.453 56.466 56.048 -0.059 0.000 1.435 128 H CB 0.553 30.231 29.762 -0.139 0.000 1.428 128 H HN 0.233 nan 8.280 nan 0.000 0.590 129 Y N 2.120 122.439 120.300 0.030 0.000 2.594 129 Y HA 0.401 4.954 4.550 0.005 0.000 0.344 129 Y C 0.277 176.111 175.900 -0.110 0.000 1.185 129 Y CA -0.049 58.046 58.100 -0.008 0.000 1.565 129 Y CB -0.204 38.283 38.460 0.045 0.000 1.415 129 Y HN 0.636 nan 8.280 nan 0.000 0.488 130 A N 2.754 125.454 122.820 -0.200 0.000 2.610 130 A HA 0.884 5.208 4.320 0.005 0.000 0.291 130 A C -0.959 176.553 177.584 -0.121 0.000 1.086 130 A CA -1.184 50.667 52.037 -0.309 0.000 0.677 130 A CB 1.654 20.175 19.000 -0.799 0.000 1.278 130 A HN 0.564 nan 8.150 nan 0.000 0.414 131 R N -0.586 119.936 120.500 0.037 0.000 2.807 131 R HA 0.688 5.031 4.340 0.005 0.000 0.276 131 R C -1.185 175.276 176.300 0.268 0.000 0.979 131 R CA -0.840 55.368 56.100 0.180 0.000 0.928 131 R CB 2.369 32.672 30.300 0.005 0.000 1.191 131 R HN 0.844 nan 8.270 nan 0.000 0.471 132 V N -0.880 119.182 119.914 0.246 0.000 2.448 132 V HA 0.891 5.014 4.120 0.005 0.000 0.295 132 V C -0.387 175.708 176.094 0.001 0.000 1.025 132 V CA -0.908 61.454 62.300 0.104 0.000 0.859 132 V CB 1.489 33.344 31.823 0.054 0.000 0.988 132 V HN 0.860 nan 8.190 nan 0.000 0.431 133 A N 4.485 127.213 122.820 -0.153 0.000 2.342 133 A HA 0.854 5.177 4.320 0.005 0.000 0.323 133 A C -0.177 177.177 177.584 -0.383 0.000 1.125 133 A CA -0.935 50.955 52.037 -0.245 0.000 0.785 133 A CB 1.407 20.247 19.000 -0.267 0.000 1.221 133 A HN 0.943 nan 8.150 nan 0.000 0.463 134 R N 1.497 121.896 120.500 -0.169 0.000 2.312 134 R HA 0.339 4.683 4.340 0.005 0.000 0.311 134 R C -0.835 175.451 176.300 -0.023 0.000 1.004 134 R CA -0.552 55.493 56.100 -0.091 0.000 0.902 134 R CB 0.788 31.078 30.300 -0.016 0.000 1.073 134 R HN 0.824 nan 8.270 nan 0.000 0.457 135 D N 1.931 122.357 120.400 0.045 0.000 2.384 135 D HA -0.021 4.623 4.640 0.005 0.000 0.244 135 D C 0.847 177.189 176.300 0.070 0.000 1.251 135 D CA 0.079 54.148 54.000 0.115 0.000 0.961 135 D CB 0.937 41.822 40.800 0.142 0.000 1.116 135 D HN 0.482 nan 8.370 nan 0.000 0.484 136 E N 0.198 120.438 120.200 0.067 0.000 2.049 136 E HA -0.196 4.157 4.350 0.005 0.000 0.198 136 E C 1.376 178.000 176.600 0.040 0.000 1.007 136 E CA 1.701 58.128 56.400 0.046 0.000 0.809 136 E CB -0.097 29.627 29.700 0.040 0.000 0.749 136 E HN 0.496 nan 8.360 nan 0.000 0.450 137 D N -1.038 119.387 120.400 0.041 0.000 2.309 137 D HA -0.108 4.535 4.640 0.005 0.000 0.212 137 D C 1.256 177.576 176.300 0.035 0.000 0.968 137 D CA 1.134 55.154 54.000 0.033 0.000 0.882 137 D CB -0.022 40.795 40.800 0.029 0.000 0.918 137 D HN 0.402 nan 8.370 nan 0.000 0.503 138 G N 0.366 109.191 108.800 0.043 0.000 2.159 138 G HA2 -0.235 3.728 3.960 0.005 0.000 0.227 138 G HA3 -0.235 3.728 3.960 0.005 0.000 0.227 138 G C 0.318 175.244 174.900 0.044 0.000 0.986 138 G CA 0.162 45.286 45.100 0.040 0.000 0.651 138 G HN 0.360 nan 8.290 nan 0.000 0.523 139 T N 1.354 115.943 114.554 0.058 0.000 2.814 139 T HA 0.468 4.821 4.350 0.005 0.000 0.297 139 T C 0.666 175.417 174.700 0.085 0.000 0.956 139 T CA 0.010 62.155 62.100 0.075 0.000 1.123 139 T CB 1.963 70.885 68.868 0.090 0.000 0.902 139 T HN 0.411 nan 8.240 nan 0.000 0.528 140 V N 5.711 125.658 119.914 0.057 0.000 2.509 140 V HA 0.394 4.517 4.120 0.005 0.000 0.284 140 V C 0.141 176.274 176.094 0.064 0.000 1.047 140 V CA -0.607 61.690 62.300 -0.006 0.000 0.952 140 V CB 0.596 32.421 31.823 0.003 0.000 0.988 140 V HN 1.033 nan 8.190 nan 0.000 0.469 144 R N 0.559 121.133 120.500 0.125 0.000 2.638 144 R HA 0.402 4.745 4.340 0.005 0.000 0.268 144 R C 0.660 176.981 176.300 0.036 0.000 1.006 144 R CA 0.536 56.697 56.100 0.102 0.000 1.088 144 R CB 0.182 30.533 30.300 0.084 0.000 0.950 144 R HN 0.839 nan 8.270 nan 0.000 0.419 145 G N 0.641 109.468 108.800 0.044 0.000 2.484 145 G HA2 0.079 4.043 3.960 0.005 0.000 0.235 145 G HA3 0.079 4.043 3.960 0.005 0.000 0.235 145 G C 1.197 176.115 174.900 0.030 0.000 1.282 145 G CA -0.217 44.914 45.100 0.051 0.000 0.857 145 G HN 0.572 nan 8.290 nan 0.000 0.571 146 V N -0.361 119.558 119.914 0.009 0.000 2.759 146 V HA -0.024 4.099 4.120 0.005 0.000 0.256 146 V C 1.088 177.199 176.094 0.029 0.000 1.080 146 V CA 1.550 63.858 62.300 0.013 0.000 1.101 146 V CB -0.366 31.470 31.823 0.020 0.000 0.698 146 V HN 0.572 nan 8.190 nan 0.000 0.477 147 D N 1.887 122.322 120.400 0.057 0.000 2.383 147 D HA -0.012 4.632 4.640 0.005 0.000 0.245 147 D C 1.282 177.564 176.300 -0.030 0.000 1.263 147 D CA 0.375 54.377 54.000 0.005 0.000 0.936 147 D CB -0.045 40.735 40.800 -0.033 0.000 1.053 147 D HN 0.473 nan 8.370 nan 0.000 0.507 148 N N 2.807 121.479 118.700 -0.047 0.000 2.060 148 N HA -0.207 4.536 4.740 0.005 0.000 0.195 148 N C 1.617 177.060 175.510 -0.112 0.000 1.028 148 N CA 1.682 54.686 53.050 -0.077 0.000 0.861 148 N CB 0.031 38.468 38.487 -0.082 0.000 1.029 148 N HN 0.494 nan 8.380 nan 0.000 0.428 149 G N 0.653 109.380 108.800 -0.123 0.000 2.421 149 G HA2 -0.137 3.826 3.960 0.005 0.000 0.217 149 G HA3 -0.137 3.826 3.960 0.005 0.000 0.217 149 G C 1.758 176.574 174.900 -0.140 0.000 1.143 149 G CA 0.369 45.375 45.100 -0.157 0.000 0.784 149 G HN 0.226 nan 8.290 nan 0.000 0.541 150 K N 0.637 120.955 120.400 -0.136 0.000 2.137 150 K HA 0.018 4.341 4.320 0.005 0.000 0.202 150 K C 0.638 177.324 176.600 0.144 0.000 1.052 150 K CA -0.014 56.209 56.287 -0.107 0.000 0.961 150 K CB -0.545 31.587 32.500 -0.613 0.000 0.741 150 K HN 0.324 nan 8.250 nan 0.000 0.452 151 D N 2.042 122.503 120.400 0.103 0.000 4.262 151 D HA -0.183 4.460 4.640 0.005 0.000 0.186 151 D C 0.111 176.624 176.300 0.355 0.000 1.090 151 D CA 0.811 54.927 54.000 0.193 0.000 0.711 151 D CB 0.365 41.223 40.800 0.097 0.000 1.194 151 D HN 0.068 nan 8.370 nan 0.000 0.627 152 Q N 1.636 121.630 119.800 0.323 0.000 2.220 152 Q HA 0.045 4.388 4.340 0.005 0.000 0.205 152 Q C 1.814 177.954 176.000 0.233 0.000 0.865 152 Q CA 0.401 56.437 55.803 0.389 0.000 0.960 152 Q CB 0.430 29.421 28.738 0.423 0.000 1.097 152 Q HN 0.773 nan 8.270 nan 0.000 0.493 153 T N -2.077 112.570 114.554 0.155 0.000 2.778 153 T HA -0.308 4.045 4.350 0.005 0.000 0.269 153 T C 1.571 176.303 174.700 0.053 0.000 1.050 153 T CA 1.228 63.373 62.100 0.074 0.000 1.137 153 T CB -0.470 68.480 68.868 0.137 0.000 0.860 153 T HN 0.437 nan 8.240 nan 0.000 0.468 154 Y N 1.649 121.948 120.300 -0.002 0.000 2.151 154 Y HA -0.131 4.422 4.550 0.004 0.000 0.284 154 Y C 1.681 177.377 175.900 -0.340 0.000 1.166 154 Y CA 1.468 59.447 58.100 -0.202 0.000 1.163 154 Y CB -0.541 37.758 38.460 -0.268 0.000 0.974 154 Y HN 0.269 nan 8.280 nan 0.000 0.511 155 F N -0.904 119.052 119.950 0.011 0.000 2.710 155 F HA 0.076 4.607 4.527 0.007 0.000 0.298 155 F C 1.336 177.043 175.800 -0.155 0.000 1.137 155 F CA 0.563 58.509 58.000 -0.090 0.000 1.444 155 F CB -0.138 38.844 39.000 -0.029 0.000 1.111 155 F HN -0.020 nan 8.300 nan 0.000 0.580 156 L N -0.571 120.625 121.223 -0.045 0.000 2.700 156 L HA 0.095 4.438 4.340 0.005 0.000 0.234 156 L C 1.993 178.749 176.870 -0.190 0.000 1.156 156 L CA 0.065 54.813 54.840 -0.155 0.000 0.946 156 L CB -0.455 41.468 42.059 -0.227 0.000 1.216 156 L HN 0.048 nan 8.230 nan 0.000 0.493 157 S N -0.845 114.715 115.700 -0.232 0.000 2.442 157 S HA -0.172 4.301 4.470 0.005 0.000 0.236 157 S C 1.692 176.158 174.600 -0.223 0.000 1.007 157 S CA 0.761 58.794 58.200 -0.279 0.000 0.965 157 S CB -0.154 62.796 63.200 -0.415 0.000 0.773 157 S HN 0.448 nan 8.310 nan 0.000 0.504 158 Q N 0.643 120.307 119.800 -0.227 0.000 2.403 158 Q HA 0.323 4.666 4.340 0.005 0.000 0.203 158 Q C 0.269 176.063 176.000 -0.344 0.000 0.932 158 Q CA 0.041 55.678 55.803 -0.277 0.000 0.945 158 Q CB -0.189 28.372 28.738 -0.295 0.000 1.045 158 Q HN 0.592 nan 8.270 nan 0.000 0.511 159 L N 2.105 123.201 121.223 -0.212 0.000 2.416 159 L HA 0.076 4.419 4.340 0.005 0.000 0.272 159 L C 0.891 177.758 176.870 -0.005 0.000 1.161 159 L CA -0.150 54.581 54.840 -0.182 0.000 0.845 159 L CB 0.466 42.361 42.059 -0.272 0.000 1.119 159 L HN 0.046 nan 8.230 nan 0.000 0.464 160 S N 1.399 117.134 115.700 0.058 0.000 2.693 160 S HA 0.134 4.607 4.470 0.005 0.000 0.276 160 S C 0.580 175.241 174.600 0.101 0.000 1.192 160 S CA -0.678 57.657 58.200 0.225 0.000 0.994 160 S CB 1.852 65.195 63.200 0.238 0.000 1.012 160 S HN 0.613 nan 8.310 nan 0.000 0.550 161 Q N 0.738 120.598 119.800 0.100 0.000 2.077 161 Q HA -0.197 4.146 4.340 0.005 0.000 0.206 161 Q C 1.946 177.974 176.000 0.047 0.000 0.989 161 Q CA 2.469 58.310 55.803 0.064 0.000 0.853 161 Q CB -0.700 28.072 28.738 0.056 0.000 0.907 161 Q HN 0.931 nan 8.270 nan 0.000 0.418 162 E N -0.537 119.694 120.200 0.050 0.000 2.065 162 E HA -0.308 4.045 4.350 0.005 0.000 0.201 162 E C 2.079 178.699 176.600 0.034 0.000 1.016 162 E CA 1.828 58.251 56.400 0.038 0.000 0.818 162 E CB -0.089 29.637 29.700 0.044 0.000 0.749 162 E HN 0.546 nan 8.360 nan 0.000 0.453 163 Q N -0.095 119.727 119.800 0.038 0.000 2.050 163 Q HA -0.138 4.205 4.340 0.005 0.000 0.202 163 Q C 2.442 178.450 176.000 0.013 0.000 0.980 163 Q CA 1.339 57.168 55.803 0.043 0.000 0.840 163 Q CB -0.082 28.666 28.738 0.017 0.000 0.898 163 Q HN 0.357 nan 8.270 nan 0.000 0.424 164 L N 0.636 121.846 121.223 -0.022 0.000 2.191 164 L HA -0.214 4.129 4.340 0.005 0.000 0.212 164 L C 2.414 179.291 176.870 0.012 0.000 1.103 164 L CA 0.715 55.535 54.840 -0.033 0.000 0.769 164 L CB -0.390 41.664 42.059 -0.008 0.000 0.908 164 L HN 0.276 nan 8.230 nan 0.000 0.438 165 Q N 0.398 120.217 119.800 0.032 0.000 2.226 165 Q HA -0.151 4.193 4.340 0.005 0.000 0.204 165 Q C 1.443 177.486 176.000 0.071 0.000 0.975 165 Q CA 1.255 57.089 55.803 0.051 0.000 0.866 165 Q CB -0.002 28.748 28.738 0.021 0.000 0.915 165 Q HN 0.502 nan 8.270 nan 0.000 0.440 166 K N 0.141 120.568 120.400 0.044 0.000 2.455 166 K HA 0.202 4.526 4.320 0.005 0.000 0.206 166 K C 0.119 176.832 176.600 0.188 0.000 1.027 166 K CA 0.056 56.344 56.287 0.002 0.000 1.113 166 K CB 1.086 33.545 32.500 -0.068 0.000 0.850 166 K HN 0.009 nan 8.250 nan 0.000 0.503 170 P HA -0.004 nan 4.420 nan 0.000 0.222 170 P C 1.419 178.764 177.300 0.075 0.000 1.147 170 P CA 1.232 64.384 63.100 0.087 0.000 0.790 170 P CB 0.384 32.108 31.700 0.040 0.000 0.780 171 L N -2.065 119.164 121.223 0.010 0.000 2.592 171 L HA 0.198 4.541 4.340 0.005 0.000 0.227 171 L C 2.306 179.146 176.870 -0.049 0.000 1.127 171 L CA 0.428 55.199 54.840 -0.115 0.000 0.884 171 L CB -0.954 40.819 42.059 -0.476 0.000 1.065 171 L HN 0.023 nan 8.230 nan 0.000 0.457 172 G N -0.523 108.313 108.800 0.059 0.000 2.462 172 G HA2 -0.263 3.700 3.960 0.005 0.000 0.220 172 G HA3 -0.263 3.700 3.960 0.005 0.000 0.220 172 G C 0.959 175.853 174.900 -0.010 0.000 1.121 172 G CA 0.678 45.804 45.100 0.043 0.000 0.758 172 G HN 0.465 nan 8.290 nan 0.000 0.559 173 H N -1.123 118.000 119.070 0.088 0.000 2.542 173 H HA 0.485 5.044 4.556 0.005 0.000 0.283 173 H C 0.127 175.513 175.328 0.097 0.000 1.059 173 H CA -0.347 55.754 56.048 0.088 0.000 1.162 173 H CB 0.344 30.148 29.762 0.070 0.000 1.539 173 H HN 0.152 nan 8.280 nan 0.000 0.543 174 L N 0.499 121.845 121.223 0.204 0.000 2.342 174 L HA 0.369 4.712 4.340 0.005 0.000 0.271 174 L C -0.083 176.947 176.870 0.268 0.000 1.008 174 L CA -0.795 54.165 54.840 0.201 0.000 0.818 174 L CB 2.467 44.626 42.059 0.166 0.000 1.296 174 L HN 0.156 nan 8.230 nan 0.000 0.427 175 E N 0.757 121.072 120.200 0.193 0.000 2.242 175 E HA 0.146 4.500 4.350 0.005 0.000 0.275 175 E C 0.063 176.756 176.600 0.156 0.000 1.002 175 E CA -0.563 55.921 56.400 0.140 0.000 0.841 175 E CB 2.155 31.892 29.700 0.061 0.000 1.109 175 E HN 0.323 nan 8.360 nan 0.000 0.394 176 K N 2.893 123.321 120.400 0.046 0.000 2.052 176 K HA -0.194 4.129 4.320 0.005 0.000 0.215 176 K C -1.053 175.586 176.600 0.065 0.000 1.053 176 K CA 2.119 58.432 56.287 0.043 0.000 0.934 176 K CB -0.929 31.499 32.500 -0.120 0.000 0.717 176 K HN 0.285 nan 8.250 nan 0.000 0.450 177 P HA -0.156 nan 4.420 nan 0.000 0.218 177 P C 0.652 177.982 177.300 0.049 0.000 1.148 177 P CA 1.299 64.418 63.100 0.033 0.000 0.822 177 P CB 0.039 31.750 31.700 0.018 0.000 0.784 178 E N -0.549 119.692 120.200 0.067 0.000 2.047 178 E HA -0.102 4.252 4.350 0.005 0.000 0.191 178 E C 2.026 178.672 176.600 0.077 0.000 0.987 178 E CA 1.046 57.488 56.400 0.070 0.000 0.799 178 E CB -0.586 29.164 29.700 0.083 0.000 0.752 178 E HN 0.025 nan 8.360 nan 0.000 0.449 179 V N 1.466 121.446 119.914 0.109 0.000 2.282 179 V HA -0.321 3.803 4.120 0.005 0.000 0.249 179 V C 2.377 178.516 176.094 0.074 0.000 1.057 179 V CA 1.969 64.333 62.300 0.106 0.000 1.032 179 V CB -0.515 31.412 31.823 0.174 0.000 0.645 179 V HN 0.230 nan 8.190 nan 0.000 0.447 180 R N -0.655 119.885 120.500 0.068 0.000 2.091 180 R HA -0.173 4.170 4.340 0.005 0.000 0.238 180 R C 2.585 178.905 176.300 0.034 0.000 1.136 180 R CA 1.737 57.864 56.100 0.044 0.000 0.959 180 R CB -0.411 29.910 30.300 0.035 0.000 0.856 180 R HN 0.428 nan 8.270 nan 0.000 0.437 181 R N 1.062 121.583 120.500 0.036 0.000 2.081 181 R HA -0.106 4.237 4.340 0.005 0.000 0.235 181 R C 2.242 178.559 176.300 0.028 0.000 1.131 181 R CA 1.263 57.380 56.100 0.029 0.000 0.960 181 R CB -0.247 30.070 30.300 0.029 0.000 0.856 181 R HN 0.188 nan 8.270 nan 0.000 0.436 182 L N 0.290 121.534 121.223 0.036 0.000 2.042 182 L HA -0.162 4.181 4.340 0.005 0.000 0.210 182 L C 2.728 179.614 176.870 0.027 0.000 1.076 182 L CA 1.432 56.292 54.840 0.033 0.000 0.749 182 L CB -0.520 41.563 42.059 0.040 0.000 0.893 182 L HN 0.292 nan 8.230 nan 0.000 0.432 183 A N -0.209 122.628 122.820 0.028 0.000 1.873 183 A HA -0.254 4.069 4.320 0.005 0.000 0.215 183 A C 2.295 179.887 177.584 0.013 0.000 1.186 183 A CA 1.828 53.877 52.037 0.020 0.000 0.616 183 A CB -0.513 18.500 19.000 0.021 0.000 0.823 183 A HN 0.489 nan 8.150 nan 0.000 0.442 184 E N -0.019 120.189 120.200 0.014 0.000 2.072 184 E HA -0.222 4.131 4.350 0.005 0.000 0.191 184 E C 1.812 178.417 176.600 0.008 0.000 0.985 184 E CA 1.380 57.785 56.400 0.009 0.000 0.801 184 E CB -0.174 29.531 29.700 0.010 0.000 0.750 184 E HN 0.731 nan 8.360 nan 0.000 0.452 185 E N -0.091 120.116 120.200 0.012 0.000 2.204 185 E HA -0.115 4.238 4.350 0.005 0.000 0.194 185 E C 1.737 178.342 176.600 0.009 0.000 0.989 185 E CA 0.749 57.156 56.400 0.011 0.000 0.824 185 E CB -0.001 29.707 29.700 0.013 0.000 0.756 185 E HN 0.342 nan 8.360 nan 0.000 0.477 186 A N 0.463 123.289 122.820 0.010 0.000 2.208 186 A HA 0.218 4.541 4.320 0.005 0.000 0.209 186 A C 1.701 179.287 177.584 0.003 0.000 1.161 186 A CA 0.675 52.717 52.037 0.009 0.000 0.782 186 A CB -0.406 18.601 19.000 0.012 0.000 0.816 186 A HN 0.295 nan 8.150 nan 0.000 0.477 187 G N -0.451 108.350 108.800 0.001 0.000 2.249 187 G HA2 -0.230 3.733 3.960 0.005 0.000 0.273 187 G HA3 -0.230 3.733 3.960 0.005 0.000 0.273 187 G C 0.028 174.922 174.900 -0.009 0.000 1.036 187 G CA 0.381 45.479 45.100 -0.004 0.000 0.824 187 G HN 0.476 nan 8.290 nan 0.000 0.504 188 L N 0.703 121.922 121.223 -0.007 0.000 2.416 188 L HA 0.260 4.603 4.340 0.005 0.000 0.272 188 L C 2.108 178.966 176.870 -0.020 0.000 1.161 188 L CA 0.191 55.022 54.840 -0.014 0.000 0.845 188 L CB 1.114 43.168 42.059 -0.008 0.000 1.119 188 L HN 0.397 nan 8.230 nan 0.000 0.464 189 S N -0.566 115.115 115.700 -0.032 0.000 2.447 189 S HA -0.144 4.329 4.470 0.005 0.000 0.233 189 S C 1.497 176.078 174.600 -0.032 0.000 1.006 189 S CA 1.046 59.224 58.200 -0.036 0.000 0.957 189 S CB -0.557 62.613 63.200 -0.051 0.000 0.773 189 S HN 0.853 nan 8.310 nan 0.000 0.507 190 T N -1.333 113.203 114.554 -0.030 0.000 3.148 190 T HA 0.523 4.876 4.350 0.005 0.000 0.253 190 T C 1.717 176.412 174.700 -0.008 0.000 1.134 190 T CA 0.396 62.483 62.100 -0.021 0.000 1.051 190 T CB -0.233 68.623 68.868 -0.021 0.000 0.959 190 T HN 0.473 nan 8.240 nan 0.000 0.525 191 A N 2.727 125.543 122.820 -0.006 0.000 1.892 191 A HA -0.111 4.213 4.320 0.005 0.000 0.218 191 A C 2.267 179.853 177.584 0.003 0.000 1.188 191 A CA 1.177 53.215 52.037 0.002 0.000 0.631 191 A CB -0.307 18.694 19.000 0.002 0.000 0.822 191 A HN 0.360 nan 8.150 nan 0.000 0.447 192 K N -0.190 120.208 120.400 -0.002 0.000 2.404 192 K HA 0.102 4.425 4.320 0.005 0.000 0.194 192 K C 0.355 176.953 176.600 -0.004 0.000 1.023 192 K CA 0.012 56.297 56.287 -0.002 0.000 1.094 192 K CB -0.007 32.490 32.500 -0.005 0.000 0.841 192 K HN 0.527 nan 8.250 nan 0.000 0.523 193 K N 2.406 122.803 120.400 -0.005 0.000 2.412 193 K HA -0.003 4.320 4.320 0.005 0.000 0.284 193 K C -0.187 176.411 176.600 -0.004 0.000 1.046 193 K CA -0.077 56.206 56.287 -0.007 0.000 0.999 193 K CB 0.508 33.002 32.500 -0.011 0.000 0.941 193 K HN -0.258 nan 8.250 nan 0.000 0.474 194 K N 3.443 123.839 120.400 -0.006 0.000 2.326 194 K HA 0.073 4.396 4.320 0.005 0.000 0.275 194 K C -0.368 176.226 176.600 -0.010 0.000 1.018 194 K CA -0.125 56.158 56.287 -0.007 0.000 0.962 194 K CB 0.544 33.039 32.500 -0.009 0.000 0.953 194 K HN 0.657 nan 8.250 nan 0.000 0.475 195 D N 1.134 121.528 120.400 -0.010 0.000 2.345 195 D HA 0.023 4.666 4.640 0.005 0.000 0.247 195 D C 0.024 176.307 176.300 -0.029 0.000 1.108 195 D CA 0.006 53.995 54.000 -0.017 0.000 0.894 195 D CB 0.789 41.581 40.800 -0.014 0.000 1.203 195 D HN 0.368 nan 8.370 nan 0.000 0.430 196 S N 0.759 116.435 115.700 -0.040 0.000 2.549 196 S HA 0.279 4.753 4.470 0.005 0.000 0.283 196 S C 0.590 175.147 174.600 -0.071 0.000 1.320 196 S CA -0.828 57.339 58.200 -0.054 0.000 1.058 196 S CB 0.737 63.899 63.200 -0.064 0.000 0.882 196 S HN 0.525 nan 8.310 nan 0.000 0.498 197 T N -0.280 114.234 114.554 -0.068 0.000 2.927 197 T HA 0.762 5.115 4.350 0.005 0.000 0.281 197 T C 0.763 175.400 174.700 -0.105 0.000 0.998 197 T CA -0.086 61.971 62.100 -0.073 0.000 1.019 197 T CB 0.691 69.531 68.868 -0.047 0.000 1.061 197 T HN 1.960 nan 8.240 nan 0.000 0.518 198 G N 1.093 109.827 108.800 -0.110 0.000 2.796 198 G HA2 -0.082 3.881 3.960 0.005 0.000 0.226 198 G HA3 -0.082 3.881 3.960 0.005 0.000 0.226 198 G C -0.296 174.462 174.900 -0.236 0.000 1.381 198 G CA -0.523 44.492 45.100 -0.142 0.000 0.867 198 G HN 0.986 nan 8.290 nan 0.000 0.552 199 I N 1.328 121.705 120.570 -0.322 0.000 2.813 199 I HA 0.068 4.241 4.170 0.005 0.000 0.287 199 I C 2.672 178.390 176.117 -0.666 0.000 1.196 199 I CA 0.046 61.007 61.300 -0.565 0.000 1.421 199 I CB -0.567 36.891 38.000 -0.903 0.000 1.365 199 I HN 1.185 nan 8.210 nan 0.000 0.591 200 C N 4.943 123.861 119.300 -0.636 0.000 2.376 200 C HA -0.254 4.210 4.460 0.005 0.000 0.275 200 C C 2.584 177.245 174.990 -0.548 0.000 1.200 200 C CA 1.227 59.959 59.018 -0.477 0.000 1.756 200 C CB -1.917 25.619 27.740 -0.341 0.000 2.050 200 C HN 0.840 nan 8.230 nan 0.000 0.460 201 F N 1.563 121.132 119.950 -0.634 0.000 2.407 201 F HA 0.161 4.691 4.527 0.005 0.000 0.299 201 F C 2.199 177.406 175.800 -0.987 0.000 1.097 201 F CA 0.929 58.254 58.000 -1.126 0.000 1.422 201 F CB -0.831 36.943 39.000 -2.044 0.000 1.067 201 F HN 0.302 nan 8.300 nan 0.000 0.539 202 I N 0.964 121.041 120.570 -0.822 0.000 2.703 202 I HA 0.188 4.362 4.170 0.005 0.000 0.259 202 I C 1.744 177.678 176.117 -0.306 0.000 1.151 202 I CA 1.563 62.441 61.300 -0.703 0.000 1.470 202 I CB -0.850 36.718 38.000 -0.719 0.000 1.112 202 I HN 0.399 nan 8.210 nan 0.000 0.437 203 G N 3.065 111.692 108.800 -0.288 0.000 2.634 203 G HA2 -0.435 3.528 3.960 0.005 0.000 0.318 203 G HA3 -0.435 3.528 3.960 0.005 0.000 0.318 203 G C 0.812 175.661 174.900 -0.085 0.000 1.207 203 G CA 0.898 45.907 45.100 -0.153 0.000 0.987 203 G HN 0.677 nan 8.290 nan 0.000 0.547 204 E N 1.404 121.584 120.200 -0.034 0.000 2.385 204 E HA 0.125 4.478 4.350 0.005 0.000 0.194 204 E C 1.159 177.772 176.600 0.022 0.000 1.013 204 E CA 0.725 57.122 56.400 -0.005 0.000 0.866 204 E CB -0.144 29.561 29.700 0.007 0.000 0.832 204 E HN 0.806 nan 8.360 nan 0.000 0.500 205 K N 1.799 122.220 120.400 0.036 0.000 2.295 205 K HA 0.090 4.414 4.320 0.005 0.000 0.270 205 K C 0.140 176.806 176.600 0.110 0.000 1.011 205 K CA -0.687 55.650 56.287 0.084 0.000 0.953 205 K CB 0.506 33.087 32.500 0.135 0.000 0.956 205 K HN -0.143 nan 8.250 nan 0.000 0.477 206 N N 2.090 120.863 118.700 0.122 0.000 2.411 206 N HA -0.121 4.622 4.740 0.005 0.000 0.261 206 N C 0.172 175.810 175.510 0.213 0.000 1.248 206 N CA 0.100 53.232 53.050 0.137 0.000 0.885 206 N CB 0.185 38.725 38.487 0.088 0.000 1.062 206 N HN 0.674 nan 8.380 nan 0.000 0.471 207 F N 5.181 125.195 119.950 0.106 0.000 2.134 207 F HA -0.106 4.424 4.527 0.006 0.000 0.299 207 F C 2.340 178.283 175.800 0.239 0.000 1.097 207 F CA 1.382 59.496 58.000 0.190 0.000 1.264 207 F CB 0.018 39.102 39.000 0.141 0.000 1.001 207 F HN 0.572 nan 8.300 nan 0.000 0.479 208 K N 0.196 120.663 120.400 0.112 0.000 2.057 208 K HA -0.197 4.126 4.320 0.005 0.000 0.207 208 K C 1.802 178.345 176.600 -0.095 0.000 1.049 208 K CA 1.590 57.772 56.287 -0.176 0.000 0.931 208 K CB -0.253 32.006 32.500 -0.401 0.000 0.714 208 K HN 0.270 nan 8.250 nan 0.000 0.440 209 N N 0.512 119.208 118.700 -0.007 0.000 2.142 209 N HA -0.155 4.589 4.740 0.005 0.000 0.186 209 N C 1.588 177.140 175.510 0.070 0.000 1.023 209 N CA 0.937 54.002 53.050 0.025 0.000 0.852 209 N CB -0.518 38.002 38.487 0.054 0.000 0.998 209 N HN 0.152 nan 8.380 nan 0.000 0.424 210 F N 1.537 121.488 119.950 0.001 0.000 2.046 210 F HA -0.173 4.357 4.527 0.005 0.000 0.297 210 F C 2.130 178.023 175.800 0.155 0.000 1.123 210 F CA 1.101 59.158 58.000 0.095 0.000 1.199 210 F CB -0.567 38.502 39.000 0.116 0.000 0.972 210 F HN -0.027 nan 8.300 nan 0.000 0.474 211 L N 0.603 121.822 121.223 -0.007 0.000 2.083 211 L HA -0.151 4.193 4.340 0.005 0.000 0.209 211 L C 2.700 179.560 176.870 -0.016 0.000 1.083 211 L CA 2.153 56.962 54.840 -0.052 0.000 0.752 211 L CB -1.206 40.681 42.059 -0.285 0.000 0.899 211 L HN 0.402 nan 8.230 nan 0.000 0.433 212 S N -1.602 114.112 115.700 0.023 0.000 2.507 212 S HA -0.155 4.318 4.470 0.005 0.000 0.235 212 S C 1.800 176.347 174.600 -0.088 0.000 0.988 212 S CA 1.056 59.269 58.200 0.021 0.000 0.944 212 S CB -0.884 62.353 63.200 0.062 0.000 0.762 212 S HN 0.542 nan 8.310 nan 0.000 0.526 213 N N 0.283 118.848 118.700 -0.225 0.000 2.396 213 N HA 0.029 4.773 4.740 0.005 0.000 0.180 213 N C 0.705 175.867 175.510 -0.581 0.000 1.028 213 N CA 1.080 53.856 53.050 -0.457 0.000 0.893 213 N CB -0.181 37.885 38.487 -0.701 0.000 0.967 213 N HN 0.652 nan 8.380 nan 0.000 0.440 214 Y N -1.328 118.936 120.300 -0.059 0.000 2.589 214 Y HA 0.423 4.976 4.550 0.006 0.000 0.271 214 Y C 0.048 175.944 175.900 -0.006 0.000 1.107 214 Y CA -0.271 57.839 58.100 0.017 0.000 1.273 214 Y CB 0.756 39.261 38.460 0.074 0.000 1.266 214 Y HN -0.160 nan 8.280 nan 0.000 0.504 215 L N 3.038 124.312 121.223 0.085 0.000 2.341 215 L HA 0.466 4.810 4.340 0.005 0.000 0.278 215 L C -2.550 174.319 176.870 -0.003 0.000 1.005 215 L CA -2.189 52.660 54.840 0.016 0.000 0.818 215 L CB 1.890 43.912 42.059 -0.062 0.000 1.259 215 L HN -0.196 nan 8.230 nan 0.000 0.418 216 P HA 0.136 nan 4.420 nan 0.000 0.271 216 P C -0.847 176.458 177.300 0.008 0.000 1.226 216 P CA -0.238 62.867 63.100 0.008 0.000 0.765 216 P CB 1.160 32.865 31.700 0.010 0.000 0.835 217 A N 4.450 127.296 122.820 0.043 0.000 2.301 217 A HA 0.378 4.702 4.320 0.005 0.000 0.298 217 A C 0.264 177.888 177.584 0.065 0.000 1.185 217 A CA -0.490 51.596 52.037 0.082 0.000 0.830 217 A CB 0.300 19.440 19.000 0.233 0.000 1.112 217 A HN 0.606 nan 8.150 nan 0.000 0.508 218 Q N 3.018 122.856 119.800 0.064 0.000 2.454 218 Q HA 0.367 4.711 4.340 0.005 0.000 0.255 218 Q C -2.855 173.167 176.000 0.037 0.000 1.034 218 Q CA -2.101 53.725 55.803 0.038 0.000 0.736 218 Q CB 1.618 30.373 28.738 0.028 0.000 1.210 218 Q HN 0.470 nan 8.270 nan 0.000 0.500 219 P HA 0.081 nan 4.420 nan 0.000 0.267 219 P C -0.121 176.994 177.300 -0.308 0.000 1.200 219 P CA 0.472 63.473 63.100 -0.165 0.000 0.772 219 P CB 1.119 32.752 31.700 -0.111 0.000 0.855 220 G N 1.741 110.061 108.800 -0.800 0.000 2.947 220 G HA2 0.524 4.487 3.960 0.005 0.000 0.293 220 G HA3 0.524 4.487 3.960 0.005 0.000 0.293 220 G C -0.723 173.886 174.900 -0.485 0.000 1.243 220 G CA -0.574 44.240 45.100 -0.477 0.000 0.802 220 G HN 0.271 nan 8.290 nan 0.000 0.560 225 V N 0.949 121.009 119.914 0.242 0.000 2.720 225 V HA -0.055 4.068 4.120 0.005 0.000 0.256 225 V C 1.500 177.652 176.094 0.096 0.000 1.082 225 V CA 2.153 64.520 62.300 0.112 0.000 1.101 225 V CB -0.628 31.277 31.823 0.137 0.000 0.693 225 V HN 0.888 nan 8.190 nan 0.000 0.479 226 D N -0.276 120.203 120.400 0.132 0.000 2.342 226 D HA 0.231 4.874 4.640 0.005 0.000 0.221 226 D C 1.659 178.022 176.300 0.104 0.000 1.101 226 D CA 0.961 55.020 54.000 0.098 0.000 0.837 226 D CB 0.665 41.520 40.800 0.092 0.000 0.938 226 D HN 0.494 nan 8.370 nan 0.000 0.508 227 G N 1.942 110.827 108.800 0.141 0.000 2.157 227 G HA2 -0.305 3.658 3.960 0.005 0.000 0.239 227 G HA3 -0.305 3.658 3.960 0.005 0.000 0.239 227 G C 0.151 175.108 174.900 0.095 0.000 0.982 227 G CA -0.543 44.637 45.100 0.132 0.000 0.650 227 G HN 0.344 nan 8.290 nan 0.000 0.527 228 R N 1.089 121.645 120.500 0.095 0.000 2.347 228 R HA 0.420 4.763 4.340 0.005 0.000 0.304 228 R C 0.287 176.603 176.300 0.026 0.000 1.072 228 R CA -0.378 55.758 56.100 0.060 0.000 0.980 228 R CB 0.975 31.319 30.300 0.073 0.000 0.986 228 R HN 0.335 nan 8.270 nan 0.000 0.448 232 E N -0.151 119.996 120.200 -0.088 0.000 2.197 232 E HA 0.507 4.861 4.350 0.005 0.000 0.281 232 E C -0.026 176.531 176.600 -0.072 0.000 0.995 232 E CA -0.626 55.702 56.400 -0.120 0.000 0.808 232 E CB 0.635 30.268 29.700 -0.111 0.000 1.093 232 E HN 0.651 nan 8.360 nan 0.000 0.394 233 H N 1.804 120.847 119.070 -0.045 0.000 2.499 233 H HA 0.546 5.105 4.556 0.006 0.000 0.352 233 H C 0.339 175.768 175.328 0.168 0.000 1.237 233 H CA -0.211 55.855 56.048 0.029 0.000 1.343 233 H CB 1.382 31.037 29.762 -0.179 0.000 1.578 233 H HN 0.407 nan 8.280 nan 0.000 0.577 234 A N 0.781 123.918 122.820 0.529 0.000 2.132 234 A HA 0.488 4.811 4.320 0.005 0.000 0.213 234 A C 0.993 178.874 177.584 0.495 0.000 1.154 234 A CA 0.588 52.846 52.037 0.369 0.000 0.753 234 A CB -0.724 18.424 19.000 0.245 0.000 0.826 234 A HN 1.333 nan 8.150 nan 0.000 0.469 235 G N -1.227 108.028 108.800 0.758 0.000 2.301 235 G HA2 0.308 4.271 3.960 0.005 0.000 0.290 235 G HA3 0.308 4.271 3.960 0.005 0.000 0.290 235 G C -0.580 174.576 174.900 0.427 0.000 1.669 235 G CA -0.817 44.578 45.100 0.492 0.000 0.945 235 G HN 0.246 nan 8.290 nan 0.000 0.710 239 Y N -0.309 120.075 120.300 0.141 0.000 2.524 239 Y HA 0.734 5.287 4.550 0.005 0.000 0.347 239 Y C 0.170 176.094 175.900 0.041 0.000 1.005 239 Y CA -1.372 56.771 58.100 0.072 0.000 1.025 239 Y CB 2.191 40.663 38.460 0.019 0.000 1.275 239 Y HN -0.203 nan 8.280 nan 0.000 0.460 240 T N 2.757 117.410 114.554 0.166 0.000 2.907 240 T HA 0.443 4.797 4.350 0.005 0.000 0.292 240 T C -0.432 174.282 174.700 0.024 0.000 1.043 240 T CA -0.821 61.323 62.100 0.074 0.000 1.003 240 T CB 1.276 70.165 68.868 0.036 0.000 1.084 240 T HN 0.296 nan 8.240 nan 0.000 0.483 241 I N 2.577 123.107 120.570 -0.066 0.000 2.919 241 I HA 0.158 4.331 4.170 0.005 0.000 0.299 241 I C 1.642 177.674 176.117 -0.142 0.000 1.221 241 I CA 1.310 62.498 61.300 -0.186 0.000 1.424 241 I CB -0.901 36.833 38.000 -0.443 0.000 1.358 241 I HN 1.171 nan 8.210 nan 0.000 0.551 242 G N 4.879 113.619 108.800 -0.100 0.000 2.195 242 G HA2 -0.218 3.745 3.960 0.005 0.000 0.224 242 G HA3 -0.218 3.745 3.960 0.005 0.000 0.224 242 G C 0.280 175.245 174.900 0.108 0.000 0.990 242 G CA 0.182 45.234 45.100 -0.079 0.000 0.639 242 G HN 0.771 nan 8.290 nan 0.000 0.514 243 Q N 0.885 120.755 119.800 0.118 0.000 2.364 243 Q HA 0.478 4.821 4.340 0.005 0.000 0.267 243 Q C 0.320 176.419 176.000 0.165 0.000 0.999 243 Q CA -0.348 55.542 55.803 0.145 0.000 0.886 243 Q CB 0.818 29.623 28.738 0.112 0.000 1.243 243 Q HN 0.384 nan 8.270 nan 0.000 0.415 244 R N 2.103 122.642 120.500 0.066 0.000 2.297 244 R HA 0.403 4.746 4.340 0.005 0.000 0.308 244 R C 0.253 176.473 176.300 -0.134 0.000 1.029 244 R CA 0.988 56.923 56.100 -0.275 0.000 0.929 244 R CB 0.410 30.532 30.300 -0.296 0.000 1.046 244 R HN 1.039 nan 8.270 nan 0.000 0.461 245 G N 2.106 110.820 108.800 -0.144 0.000 2.601 245 G HA2 -0.026 3.937 3.960 0.005 0.000 0.261 245 G HA3 -0.026 3.937 3.960 0.005 0.000 0.261 245 G C 0.086 175.035 174.900 0.082 0.000 1.289 245 G CA -0.201 44.892 45.100 -0.013 0.000 0.920 245 G HN 1.315 nan 8.290 nan 0.000 0.571 246 G N -3.047 105.814 108.800 0.101 0.000 2.353 246 G HA2 0.449 4.412 3.960 0.005 0.000 0.424 246 G HA3 0.449 4.412 3.960 0.005 0.000 0.424 246 G C -0.484 174.532 174.900 0.194 0.000 1.320 246 G CA -0.242 44.964 45.100 0.176 0.000 0.995 246 G HN 1.528 nan 8.290 nan 0.000 0.580 247 L N 1.555 122.898 121.223 0.201 0.000 2.654 247 L HA 0.355 4.698 4.340 0.005 0.000 0.271 247 L C 1.785 178.795 176.870 0.234 0.000 1.169 247 L CA 1.533 56.464 54.840 0.152 0.000 0.947 247 L CB 0.096 42.180 42.059 0.041 0.000 1.232 247 L HN 2.207 nan 8.230 nan 0.000 0.486 248 G N 3.858 112.723 108.800 0.107 0.000 2.155 248 G HA2 -0.295 3.668 3.960 0.005 0.000 0.257 248 G HA3 -0.295 3.668 3.960 0.005 0.000 0.257 248 G C 0.275 175.181 174.900 0.011 0.000 0.983 248 G CA -0.153 44.980 45.100 0.055 0.000 0.676 248 G HN 0.599 nan 8.290 nan 0.000 0.528 249 I N 1.640 122.230 120.570 0.034 0.000 2.243 249 I HA 0.405 4.578 4.170 0.005 0.000 0.289 249 I C 1.505 177.602 176.117 -0.034 0.000 1.140 249 I CA 0.535 61.816 61.300 -0.033 0.000 1.289 249 I CB 0.325 38.336 38.000 0.018 0.000 1.498 249 I HN 0.133 nan 8.210 nan 0.000 0.561 250 G N 2.755 111.512 108.800 -0.072 0.000 3.192 250 G HA2 0.435 4.398 3.960 0.005 0.000 0.239 250 G HA3 0.435 4.398 3.960 0.005 0.000 0.239 250 G C 0.811 175.628 174.900 -0.138 0.000 1.084 250 G CA 0.190 45.260 45.100 -0.050 0.000 0.784 250 G HN 0.716 nan 8.290 nan 0.000 0.540 257 N N 0.203 118.943 118.700 0.067 0.000 2.392 257 N HA 0.192 4.935 4.740 0.005 0.000 0.177 257 N C 0.336 175.875 175.510 0.049 0.000 1.066 257 N CA 0.317 53.404 53.050 0.062 0.000 0.895 257 N CB 0.302 38.814 38.487 0.041 0.000 0.988 257 N HN 0.507 nan 8.380 nan 0.000 0.457 258 A N 2.390 125.216 122.820 0.010 0.000 2.386 258 A HA 0.366 4.689 4.320 0.005 0.000 0.248 258 A C -2.092 175.443 177.584 -0.082 0.000 1.082 258 A CA -0.801 51.216 52.037 -0.033 0.000 0.789 258 A CB -0.135 18.829 19.000 -0.059 0.000 1.025 258 A HN 0.009 nan 8.150 nan 0.000 0.490 259 P HA 0.289 nan 4.420 nan 0.000 0.279 259 P C -1.204 175.935 177.300 -0.269 0.000 1.252 259 P CA -0.325 62.700 63.100 -0.125 0.000 0.811 259 P CB 0.520 32.092 31.700 -0.215 0.000 1.035 260 W N 0.870 122.039 121.300 -0.219 0.000 2.516 260 W HA 0.537 5.200 4.660 0.006 0.000 0.343 260 W C -0.300 175.985 176.519 -0.390 0.000 1.094 260 W CA 0.027 57.294 57.345 -0.130 0.000 1.250 260 W CB 0.774 30.197 29.460 -0.061 0.000 1.308 260 W HN 0.190 nan 8.180 nan 0.000 0.588 261 F N 0.524 120.584 119.950 0.183 0.000 2.593 261 F HA 0.521 5.052 4.527 0.007 0.000 0.320 261 F C -0.136 175.687 175.800 0.039 0.000 1.060 261 F CA -1.505 56.534 58.000 0.065 0.000 0.940 261 F CB 0.996 39.971 39.000 -0.043 0.000 1.268 261 F HN -0.258 nan 8.300 nan 0.000 0.475 262 V N 2.742 122.765 119.914 0.181 0.000 2.427 262 V HA 0.099 4.223 4.120 0.005 0.000 0.268 262 V C 0.581 176.691 176.094 0.027 0.000 1.046 262 V CA -0.071 62.272 62.300 0.072 0.000 0.970 262 V CB 0.901 32.756 31.823 0.053 0.000 1.001 262 V HN 0.730 nan 8.190 nan 0.000 0.476 263 V N 2.058 121.977 119.914 0.009 0.000 3.477 263 V HA 0.798 4.921 4.120 0.005 0.000 0.297 263 V C 0.606 176.754 176.094 0.089 0.000 1.433 263 V CA 0.674 62.954 62.300 -0.033 0.000 1.052 263 V CB 0.098 31.779 31.823 -0.237 0.000 0.895 263 V HN 0.945 nan 8.190 nan 0.000 0.438 264 G N -0.273 108.619 108.800 0.155 0.000 2.451 264 G HA2 0.577 4.540 3.960 0.005 0.000 0.292 264 G HA3 0.577 4.540 3.960 0.005 0.000 0.292 264 G C -1.902 173.167 174.900 0.281 0.000 1.427 264 G CA -0.886 44.392 45.100 0.297 0.000 0.792 264 G HN 0.183 nan 8.290 nan 0.000 0.498 265 K N -0.339 120.230 120.400 0.283 0.000 2.508 265 K HA 0.561 4.885 4.320 0.005 0.000 0.260 265 K C -1.939 174.761 176.600 0.166 0.000 0.949 265 K CA -0.864 55.500 56.287 0.129 0.000 0.834 265 K CB 2.837 35.365 32.500 0.048 0.000 1.365 265 K HN 0.384 nan 8.250 nan 0.000 0.437 266 D N 2.929 123.358 120.400 0.047 0.000 2.363 266 D HA 0.103 4.746 4.640 0.005 0.000 0.258 266 D C 0.231 176.537 176.300 0.009 0.000 1.259 266 D CA -0.354 53.684 54.000 0.064 0.000 0.921 266 D CB 1.276 42.143 40.800 0.112 0.000 1.201 266 D HN 0.377 nan 8.370 nan 0.000 0.524 267 L N 3.151 124.385 121.223 0.017 0.000 2.081 267 L HA -0.197 4.146 4.340 0.005 0.000 0.212 267 L C 2.205 179.084 176.870 0.016 0.000 1.080 267 L CA 2.483 57.330 54.840 0.012 0.000 0.754 267 L CB -0.411 41.655 42.059 0.013 0.000 0.893 267 L HN 0.440 nan 8.230 nan 0.000 0.433 268 S N -1.669 114.042 115.700 0.020 0.000 2.447 268 S HA -0.162 4.312 4.470 0.005 0.000 0.233 268 S C 1.758 176.368 174.600 0.017 0.000 1.006 268 S CA 1.180 59.391 58.200 0.018 0.000 0.957 268 S CB -0.336 62.877 63.200 0.021 0.000 0.773 268 S HN 0.580 nan 8.310 nan 0.000 0.507 269 K N 1.008 121.416 120.400 0.014 0.000 2.374 269 K HA 0.302 4.626 4.320 0.005 0.000 0.202 269 K C 0.260 176.863 176.600 0.005 0.000 1.040 269 K CA 0.042 56.333 56.287 0.006 0.000 1.085 269 K CB -0.004 32.495 32.500 -0.000 0.000 0.873 269 K HN 0.486 nan 8.250 nan 0.000 0.539 270 N N 1.325 120.036 118.700 0.018 0.000 2.754 270 N HA -0.190 4.553 4.740 0.005 0.000 0.248 270 N C -1.001 174.576 175.510 0.111 0.000 1.093 270 N CA -0.029 53.061 53.050 0.067 0.000 0.699 270 N CB -0.592 37.941 38.487 0.076 0.000 1.016 270 N HN 0.186 nan 8.380 nan 0.000 0.552 271 I N 1.421 121.958 120.570 -0.054 0.000 2.392 271 I HA 0.272 4.445 4.170 0.005 0.000 0.295 271 I C 0.039 175.921 176.117 -0.390 0.000 0.985 271 I CA -0.790 60.381 61.300 -0.215 0.000 1.221 271 I CB 1.511 39.258 38.000 -0.422 0.000 1.366 271 I HN 0.037 nan 8.210 nan 0.000 0.467 272 L N 7.839 128.791 121.223 -0.450 0.000 2.272 272 L HA 0.412 4.756 4.340 0.005 0.000 0.289 272 L C -1.194 175.442 176.870 -0.389 0.000 1.032 272 L CA -0.072 54.477 54.840 -0.486 0.000 0.810 272 L CB 0.514 42.164 42.059 -0.681 0.000 1.205 272 L HN 0.267 nan 8.230 nan 0.000 0.422 273 Y N 4.469 124.707 120.300 -0.104 0.000 2.320 273 Y HA 0.582 5.135 4.550 0.006 0.000 0.334 273 Y C 0.254 176.121 175.900 -0.054 0.000 1.055 273 Y CA -0.413 57.658 58.100 -0.048 0.000 1.143 273 Y CB 1.623 40.079 38.460 -0.006 0.000 1.193 273 Y HN 0.482 nan 8.280 nan 0.000 0.477 274 V N 0.268 120.276 119.914 0.156 0.000 3.001 274 V HA 1.116 5.239 4.120 0.005 0.000 0.314 274 V C -0.310 175.955 176.094 0.284 0.000 1.099 274 V CA -0.728 61.674 62.300 0.171 0.000 0.989 274 V CB 1.760 33.657 31.823 0.124 0.000 1.040 274 V HN 0.908 nan 8.190 nan 0.000 0.434 275 G N 1.330 110.317 108.800 0.313 0.000 2.646 275 G HA2 0.550 4.513 3.960 0.005 0.000 0.291 275 G HA3 0.550 4.513 3.960 0.005 0.000 0.291 275 G C -1.838 173.093 174.900 0.052 0.000 1.445 275 G CA -0.830 44.348 45.100 0.131 0.000 0.814 275 G HN 0.821 nan 8.290 nan 0.000 0.495 276 Q N -0.712 118.971 119.800 -0.195 0.000 2.214 276 Q HA 0.599 4.943 4.340 0.005 0.000 0.251 276 Q C 0.235 176.281 176.000 0.076 0.000 0.936 276 Q CA 0.160 55.816 55.803 -0.244 0.000 0.894 276 Q CB 1.966 30.313 28.738 -0.652 0.000 1.252 276 Q HN 1.786 nan 8.270 nan 0.000 0.448 277 G N 1.090 109.978 108.800 0.147 0.000 3.338 277 G HA2 -0.241 3.722 3.960 0.005 0.000 0.686 277 G HA3 -0.241 3.722 3.960 0.005 0.000 0.686 277 G C -0.450 174.233 174.900 -0.360 0.000 1.053 277 G CA -0.582 44.541 45.100 0.037 0.000 0.852 277 G HN 0.680 nan 8.290 nan 0.000 0.545 278 F N 2.502 122.048 119.950 -0.674 0.000 2.154 278 F HA -0.046 4.484 4.527 0.004 0.000 0.301 278 F C 1.975 177.243 175.800 -0.887 0.000 1.087 278 F CA 2.109 59.397 58.000 -1.187 0.000 1.274 278 F CB 0.048 38.548 39.000 -0.833 0.000 1.009 278 F HN 0.537 nan 8.300 nan 0.000 0.485 279 Y N -0.515 119.675 120.300 -0.184 0.000 2.645 279 Y HA 0.127 4.680 4.550 0.006 0.000 0.307 279 Y C 0.718 176.549 175.900 -0.114 0.000 1.151 279 Y CA -0.482 57.527 58.100 -0.152 0.000 1.291 279 Y CB -1.609 36.843 38.460 -0.014 0.000 1.135 279 Y HN -0.029 nan 8.280 nan 0.000 0.523 280 H N 2.041 121.026 119.070 -0.142 0.000 3.212 280 H HA -0.146 4.413 4.556 0.005 0.000 0.292 280 H C 0.565 175.871 175.328 -0.035 0.000 0.922 280 H CA 0.738 56.737 56.048 -0.080 0.000 1.389 280 H CB 0.735 30.436 29.762 -0.102 0.000 1.321 280 H HN 0.450 nan 8.280 nan 0.000 0.563 281 D N 3.181 123.426 120.400 -0.259 0.000 2.172 281 D HA -0.165 4.479 4.640 0.005 0.000 0.196 281 D C 1.898 178.221 176.300 0.038 0.000 0.999 281 D CA 1.778 55.711 54.000 -0.111 0.000 0.856 281 D CB -0.065 40.630 40.800 -0.175 0.000 0.934 281 D HN 0.442 nan 8.370 nan 0.000 0.453 282 S N -0.311 115.517 115.700 0.214 0.000 2.447 282 S HA -0.008 4.465 4.470 0.005 0.000 0.233 282 S C 1.193 175.952 174.600 0.265 0.000 1.006 282 S CA 0.120 58.471 58.200 0.251 0.000 0.957 282 S CB 0.106 63.490 63.200 0.307 0.000 0.773 282 S HN 0.192 nan 8.310 nan 0.000 0.507 286 T N -1.728 112.858 114.554 0.054 0.000 2.975 286 T HA 0.492 4.846 4.350 0.005 0.000 0.261 286 T C 0.372 174.637 174.700 -0.724 0.000 0.984 286 T CA 0.659 62.699 62.100 -0.100 0.000 0.911 286 T CB -0.020 68.817 68.868 -0.051 0.000 1.127 286 T HN 1.058 nan 8.240 nan 0.000 0.514 287 S N 1.005 116.189 115.700 -0.860 0.000 2.611 287 S HA 0.762 5.235 4.470 0.005 0.000 0.268 287 S C -1.776 172.568 174.600 -0.427 0.000 1.156 287 S CA -1.048 56.548 58.200 -1.008 0.000 0.817 287 S CB 1.760 64.699 63.200 -0.434 0.000 1.122 287 S HN 0.789 nan 8.310 nan 0.000 0.466 288 L N -1.864 119.271 121.223 -0.147 0.000 2.409 288 L HA 0.869 5.212 4.340 0.005 0.000 0.255 288 L C -0.920 176.070 176.870 0.200 0.000 1.027 288 L CA -0.793 54.179 54.840 0.221 0.000 0.834 288 L CB 1.178 43.431 42.059 0.324 0.000 1.426 288 L HN 0.799 nan 8.230 nan 0.000 0.411 289 E N 0.449 120.823 120.200 0.289 0.000 2.207 289 E HA 0.822 5.175 4.350 0.005 0.000 0.270 289 E C -1.139 175.578 176.600 0.195 0.000 0.927 289 E CA -1.151 55.368 56.400 0.198 0.000 0.799 289 E CB 2.264 32.080 29.700 0.193 0.000 1.172 289 E HN 0.916 nan 8.360 nan 0.000 0.404 290 A N 1.386 124.306 122.820 0.166 0.000 2.435 290 A HA 0.634 4.957 4.320 0.005 0.000 0.304 290 A C -0.506 177.149 177.584 0.118 0.000 1.064 290 A CA -0.676 51.453 52.037 0.152 0.000 0.727 290 A CB 1.572 20.685 19.000 0.190 0.000 1.284 290 A HN 0.590 nan 8.150 nan 0.000 0.415 291 S N 0.832 116.589 115.700 0.094 0.000 2.739 291 S HA 0.607 5.080 4.470 0.005 0.000 0.306 291 S C -0.204 174.436 174.600 0.066 0.000 1.115 291 S CA -0.357 57.890 58.200 0.079 0.000 0.985 291 S CB 1.151 64.392 63.200 0.069 0.000 1.133 291 S HN 0.977 nan 8.310 nan 0.000 0.541 292 Q N -1.023 118.816 119.800 0.065 0.000 2.475 292 Q HA -0.120 4.223 4.340 0.005 0.000 0.280 292 Q C -0.788 175.251 176.000 0.064 0.000 1.234 292 Q CA 0.522 56.359 55.803 0.057 0.000 0.873 292 Q CB -2.352 26.397 28.738 0.019 0.000 1.256 292 Q HN 0.610 nan 8.270 nan 0.000 0.475 293 V N 1.742 121.712 119.914 0.093 0.000 2.479 293 V HA 0.162 4.286 4.120 0.005 0.000 0.281 293 V C 0.539 176.700 176.094 0.112 0.000 1.031 293 V CA 0.334 62.689 62.300 0.091 0.000 1.038 293 V CB 0.921 32.847 31.823 0.173 0.000 0.981 293 V HN 0.261 nan 8.190 nan 0.000 0.478 294 H N 4.880 123.875 119.070 -0.126 0.000 2.679 294 H HA 0.526 5.086 4.556 0.005 0.000 0.360 294 H C -1.623 173.557 175.328 -0.246 0.000 1.105 294 H CA -0.597 55.412 56.048 -0.064 0.000 1.196 294 H CB 1.748 31.469 29.762 -0.069 0.000 1.636 294 H HN 0.473 nan 8.280 nan 0.000 0.531 295 F N 0.830 120.707 119.950 -0.122 0.000 2.556 295 F HA 0.127 4.657 4.527 0.005 0.000 0.327 295 F C 1.876 177.681 175.800 0.009 0.000 1.059 295 F CA -0.435 57.568 58.000 0.004 0.000 0.953 295 F CB 2.035 41.035 39.000 -0.001 0.000 1.227 295 F HN 0.553 nan 8.300 nan 0.000 0.478 296 T N -1.631 113.064 114.554 0.236 0.000 3.072 296 T HA 0.037 4.390 4.350 0.005 0.000 0.266 296 T C 0.411 175.186 174.700 0.124 0.000 1.127 296 T CA 0.434 62.630 62.100 0.160 0.000 1.107 296 T CB -0.453 68.490 68.868 0.125 0.000 0.910 296 T HN 0.654 nan 8.240 nan 0.000 0.513 297 R N -0.026 120.541 120.500 0.112 0.000 2.799 297 R HA 0.606 4.949 4.340 0.005 0.000 0.270 297 R C -0.521 175.770 176.300 -0.015 0.000 1.010 297 R CA -1.031 55.092 56.100 0.039 0.000 0.916 297 R CB 1.154 31.466 30.300 0.019 0.000 1.228 297 R HN 0.176 nan 8.270 nan 0.000 0.469 301 E N 0.662 120.923 120.200 0.102 0.000 2.085 301 E HA -0.141 4.213 4.350 0.005 0.000 0.194 301 E C 0.169 176.845 176.600 0.126 0.000 0.994 301 E CA 1.435 57.896 56.400 0.102 0.000 0.801 301 E CB 0.342 30.073 29.700 0.052 0.000 0.743 301 E HN 0.547 nan 8.360 nan 0.000 0.453 302 E N -1.151 119.142 120.200 0.155 0.000 2.278 302 E HA 0.381 4.735 4.350 0.005 0.000 0.272 302 E C -1.382 175.329 176.600 0.185 0.000 0.890 302 E CA -0.484 55.959 56.400 0.073 0.000 0.770 302 E CB 0.990 30.702 29.700 0.020 0.000 1.212 302 E HN -0.056 nan 8.360 nan 0.000 0.415 303 F N -0.273 119.650 119.950 -0.045 0.000 2.725 303 F HA 0.511 5.040 4.527 0.003 0.000 0.309 303 F C -1.359 174.423 175.800 -0.030 0.000 1.132 303 F CA -0.845 57.120 58.000 -0.058 0.000 0.957 303 F CB 1.388 40.318 39.000 -0.116 0.000 1.286 303 F HN 0.120 nan 8.300 nan 0.000 0.440 304 T N 3.036 117.671 114.554 0.134 0.000 2.929 304 T HA 0.731 5.084 4.350 0.005 0.000 0.284 304 T C -1.591 173.178 174.700 0.116 0.000 1.014 304 T CA -0.495 61.645 62.100 0.066 0.000 1.051 304 T CB 1.591 70.550 68.868 0.152 0.000 1.028 304 T HN 0.663 nan 8.240 nan 0.000 0.485 305 L N 2.405 123.621 121.223 -0.011 0.000 2.438 305 L HA 0.493 4.836 4.340 0.005 0.000 0.270 305 L C -0.868 175.975 176.870 -0.045 0.000 0.972 305 L CA -0.434 54.414 54.840 0.014 0.000 0.831 305 L CB 2.129 44.197 42.059 0.015 0.000 1.273 305 L HN 0.566 nan 8.230 nan 0.000 0.405 306 E N 3.341 123.539 120.200 -0.004 0.000 2.092 306 E HA 0.609 4.963 4.350 0.005 0.000 0.271 306 E C -0.717 175.904 176.600 0.035 0.000 0.919 306 E CA -0.212 56.191 56.400 0.006 0.000 0.760 306 E CB 0.763 30.473 29.700 0.015 0.000 1.106 306 E HN 0.748 nan 8.360 nan 0.000 0.408 307 C N 0.457 119.791 119.300 0.057 0.000 3.236 307 C HA 0.795 5.258 4.460 0.005 0.000 0.376 307 C C 0.103 175.174 174.990 0.136 0.000 2.349 307 C CA -0.575 58.504 59.018 0.101 0.000 1.235 307 C CB 0.951 28.767 27.740 0.126 0.000 2.754 307 C HN 0.664 nan 8.230 nan 0.000 0.443 308 T N -0.639 114.023 114.554 0.179 0.000 2.949 308 T HA 0.867 5.220 4.350 0.005 0.000 0.287 308 T C -0.399 174.450 174.700 0.249 0.000 1.034 308 T CA 0.208 62.412 62.100 0.174 0.000 1.018 308 T CB 1.507 70.441 68.868 0.110 0.000 1.135 308 T HN 2.347 nan 8.240 nan 0.000 0.532 309 A N 0.878 123.757 122.820 0.098 0.000 2.556 309 A HA 0.791 5.115 4.320 0.005 0.000 0.294 309 A C -1.043 176.276 177.584 -0.442 0.000 1.091 309 A CA -1.072 50.921 52.037 -0.072 0.000 0.704 309 A CB 1.536 20.472 19.000 -0.107 0.000 1.300 309 A HN 0.833 nan 8.150 nan 0.000 0.406 310 K N 0.223 120.381 120.400 -0.403 0.000 2.270 310 K HA 0.606 4.929 4.320 0.005 0.000 0.255 310 K C -1.019 175.287 176.600 -0.491 0.000 0.936 310 K CA -0.337 55.710 56.287 -0.401 0.000 0.809 310 K CB 1.034 33.548 32.500 0.023 0.000 1.131 310 K HN 0.569 nan 8.250 nan 0.000 0.427 311 F N 1.510 121.496 119.950 0.061 0.000 2.724 311 F HA 0.207 4.736 4.527 0.004 0.000 0.306 311 F C 0.553 176.402 175.800 0.081 0.000 1.100 311 F CA -0.464 57.571 58.000 0.058 0.000 1.255 311 F CB 0.542 39.512 39.000 -0.050 0.000 1.072 311 F HN 0.340 nan 8.300 nan 0.000 0.589 312 R N -2.067 118.470 120.500 0.062 0.000 2.710 312 R HA 0.249 4.592 4.340 0.005 0.000 0.270 312 R C 0.013 175.939 176.300 -0.623 0.000 1.021 312 R CA -0.708 55.300 56.100 -0.154 0.000 0.889 312 R CB 0.444 30.720 30.300 -0.039 0.000 1.243 312 R HN -0.069 nan 8.270 nan 0.000 0.464 313 Y N 1.827 121.514 120.300 -1.022 0.000 2.181 313 Y HA 0.013 4.567 4.550 0.006 0.000 0.288 313 Y C 0.810 176.400 175.900 -0.516 0.000 1.146 313 Y CA 1.542 58.959 58.100 -1.139 0.000 1.164 313 Y CB 0.270 38.282 38.460 -0.746 0.000 0.982 313 Y HN 0.531 nan 8.280 nan 0.000 0.515 314 R N 1.424 121.660 120.500 -0.440 0.000 2.893 314 R HA 0.155 4.498 4.340 0.005 0.000 0.317 314 R C -0.506 175.634 176.300 -0.266 0.000 1.239 314 R CA -0.128 55.722 56.100 -0.417 0.000 1.128 314 R CB -0.131 30.018 30.300 -0.251 0.000 1.377 314 R HN 0.439 nan 8.270 nan 0.000 0.583 315 Q N -0.385 119.254 119.800 -0.268 0.000 2.413 315 Q HA 0.570 4.913 4.340 0.005 0.000 0.276 315 Q C -2.798 173.084 176.000 -0.198 0.000 1.099 315 Q CA -2.564 53.136 55.803 -0.172 0.000 0.814 315 Q CB 2.438 31.120 28.738 -0.094 0.000 1.379 315 Q HN -0.168 nan 8.270 nan 0.000 0.436 316 P HA 0.013 nan 4.420 nan 0.000 0.272 316 P C -0.855 176.347 177.300 -0.164 0.000 1.240 316 P CA -0.009 62.993 63.100 -0.164 0.000 0.791 316 P CB 0.518 32.151 31.700 -0.113 0.000 0.978 317 D N -0.137 120.141 120.400 -0.203 0.000 2.329 317 D HA 0.271 4.914 4.640 0.005 0.000 0.246 317 D C -0.189 176.058 176.300 -0.088 0.000 1.111 317 D CA -0.244 53.645 54.000 -0.184 0.000 0.941 317 D CB 0.542 41.207 40.800 -0.225 0.000 1.169 317 D HN 0.436 nan 8.370 nan 0.000 0.441 318 S N -0.944 114.728 115.700 -0.048 0.000 2.588 318 S HA 0.413 4.886 4.470 0.005 0.000 0.275 318 S C -0.400 174.260 174.600 0.100 0.000 1.130 318 S CA -1.197 57.028 58.200 0.041 0.000 0.855 318 S CB 2.000 65.253 63.200 0.088 0.000 1.116 318 S HN 0.380 nan 8.310 nan 0.000 0.472 319 K N 0.503 120.972 120.400 0.116 0.000 2.436 319 K HA 0.552 4.875 4.320 0.005 0.000 0.275 319 K C -1.092 175.629 176.600 0.201 0.000 0.999 319 K CA -0.228 56.138 56.287 0.132 0.000 0.980 319 K CB 0.748 33.308 32.500 0.100 0.000 0.919 319 K HN 0.441 nan 8.250 nan 0.000 0.484 320 V N 1.886 121.912 119.914 0.186 0.000 2.924 320 V HA 0.108 4.231 4.120 0.005 0.000 0.300 320 V C -1.011 175.143 176.094 0.100 0.000 1.227 320 V CA -0.791 61.649 62.300 0.234 0.000 0.954 320 V CB 2.687 34.718 31.823 0.347 0.000 1.055 320 V HN 0.807 nan 8.190 nan 0.000 0.429 321 T N 3.998 118.572 114.554 0.033 0.000 2.767 321 T HA 0.560 4.913 4.350 0.005 0.000 0.284 321 T C -0.592 173.948 174.700 -0.267 0.000 0.973 321 T CA -0.254 61.765 62.100 -0.135 0.000 0.996 321 T CB 1.431 70.191 68.868 -0.179 0.000 0.927 321 T HN 0.761 nan 8.240 nan 0.000 0.456 322 V N 4.428 124.127 119.914 -0.359 0.000 2.409 322 V HA 0.538 4.662 4.120 0.005 0.000 0.291 322 V C -1.233 174.553 176.094 -0.514 0.000 1.020 322 V CA -0.687 61.364 62.300 -0.416 0.000 0.848 322 V CB 0.887 32.429 31.823 -0.469 0.000 0.990 322 V HN 0.994 nan 8.190 nan 0.000 0.430 323 H N 4.621 123.577 119.070 -0.191 0.000 2.581 323 H HA 0.637 5.196 4.556 0.004 0.000 0.308 323 H C -0.324 174.832 175.328 -0.287 0.000 1.040 323 H CA -0.670 55.238 56.048 -0.234 0.000 1.231 323 H CB 1.668 31.338 29.762 -0.153 0.000 1.396 323 H HN 0.639 nan 8.280 nan 0.000 0.467 324 V N 4.032 123.706 119.914 -0.400 0.000 2.472 324 V HA 0.217 4.340 4.120 0.005 0.000 0.290 324 V C 0.612 176.547 176.094 -0.266 0.000 1.037 324 V CA -0.614 61.434 62.300 -0.421 0.000 0.908 324 V CB 1.631 32.915 31.823 -0.899 0.000 0.985 324 V HN 0.867 nan 8.190 nan 0.000 0.454 325 K N 2.648 122.979 120.400 -0.115 0.000 2.860 325 K HA 0.424 4.747 4.320 0.005 0.000 0.204 325 K C 0.927 177.522 176.600 -0.009 0.000 1.127 325 K CA 0.425 56.679 56.287 -0.056 0.000 1.050 325 K CB 1.044 33.515 32.500 -0.048 0.000 0.745 325 K HN 1.068 nan 8.250 nan 0.000 0.459 326 G N 2.225 111.034 108.800 0.015 0.000 5.064 326 G HA2 -0.393 3.571 3.960 0.005 0.000 0.277 326 G HA3 -0.393 3.571 3.960 0.005 0.000 0.277 326 G C 0.951 175.882 174.900 0.051 0.000 1.580 326 G CA 0.380 45.507 45.100 0.045 0.000 1.109 326 G HN 0.379 nan 8.290 nan 0.000 0.695 327 E N 1.182 121.404 120.200 0.037 0.000 2.046 327 E HA 0.125 4.478 4.350 0.005 0.000 0.190 327 E C 1.152 177.780 176.600 0.046 0.000 0.982 327 E CA 1.027 57.451 56.400 0.041 0.000 0.800 327 E CB 0.205 29.923 29.700 0.031 0.000 0.756 327 E HN 0.479 nan 8.360 nan 0.000 0.449 328 K N 0.283 120.704 120.400 0.034 0.000 2.328 328 K HA 0.401 4.724 4.320 0.005 0.000 0.246 328 K C -1.279 175.338 176.600 0.029 0.000 0.955 328 K CA -0.388 55.922 56.287 0.039 0.000 0.817 328 K CB 2.475 34.993 32.500 0.029 0.000 1.208 328 K HN -0.147 nan 8.250 nan 0.000 0.432 329 T N 1.269 115.855 114.554 0.053 0.000 2.848 329 T HA 0.236 4.589 4.350 0.005 0.000 0.285 329 T C -1.340 173.395 174.700 0.058 0.000 0.995 329 T CA -0.668 61.460 62.100 0.046 0.000 0.970 329 T CB 1.375 70.305 68.868 0.102 0.000 0.976 329 T HN 0.486 nan 8.240 nan 0.000 0.441 330 E N 2.371 122.586 120.200 0.026 0.000 2.166 330 E HA 0.550 4.904 4.350 0.005 0.000 0.275 330 E C -1.276 175.334 176.600 0.017 0.000 0.941 330 E CA -0.655 55.758 56.400 0.022 0.000 0.784 330 E CB 1.074 30.784 29.700 0.016 0.000 1.115 330 E HN 0.308 nan 8.360 nan 0.000 0.399 331 V N 6.164 126.117 119.914 0.065 0.000 2.378 331 V HA 0.366 4.490 4.120 0.005 0.000 0.288 331 V C -0.281 175.789 176.094 -0.040 0.000 1.016 331 V CA -0.672 61.706 62.300 0.131 0.000 0.840 331 V CB 1.226 33.325 31.823 0.459 0.000 0.994 331 V HN 0.608 nan 8.190 nan 0.000 0.431 332 I N 5.701 126.242 120.570 -0.049 0.000 2.339 332 I HA 0.453 4.627 4.170 0.005 0.000 0.290 332 I C -0.424 175.744 176.117 0.085 0.000 0.994 332 I CA -0.097 61.115 61.300 -0.146 0.000 1.191 332 I CB 1.017 38.968 38.000 -0.081 0.000 1.343 332 I HN 0.353 nan 8.210 nan 0.000 0.458 333 F N 4.396 124.397 119.950 0.085 0.000 2.429 333 F HA 0.367 4.896 4.527 0.003 0.000 0.348 333 F C 1.438 177.287 175.800 0.083 0.000 1.109 333 F CA -0.987 57.081 58.000 0.114 0.000 1.232 333 F CB 0.278 39.321 39.000 0.070 0.000 1.157 333 F HN 0.557 nan 8.300 nan 0.000 0.564 334 A N 1.096 124.083 122.820 0.279 0.000 1.933 334 A HA -0.082 4.241 4.320 0.005 0.000 0.218 334 A C 0.605 178.279 177.584 0.150 0.000 1.175 334 A CA 1.455 53.591 52.037 0.165 0.000 0.628 334 A CB -0.415 18.665 19.000 0.133 0.000 0.814 334 A HN 0.681 nan 8.150 nan 0.000 0.444 335 E N -1.548 118.764 120.200 0.187 0.000 2.340 335 E HA 0.517 4.871 4.350 0.005 0.000 0.273 335 E C -2.982 173.730 176.600 0.187 0.000 0.891 335 E CA -2.537 53.947 56.400 0.141 0.000 0.757 335 E CB 1.703 31.460 29.700 0.096 0.000 1.231 335 E HN -0.076 nan 8.360 nan 0.000 0.439 336 P HA -0.009 nan 4.420 nan 0.000 0.264 336 P C -1.008 176.360 177.300 0.115 0.000 1.179 336 P CA 0.164 63.369 63.100 0.175 0.000 0.763 336 P CB 0.454 32.217 31.700 0.105 0.000 0.806 337 Q N 2.076 121.929 119.800 0.090 0.000 2.337 337 Q HA 0.361 4.705 4.340 0.005 0.000 0.266 337 Q C -0.214 175.752 176.000 -0.056 0.000 1.023 337 Q CA -0.657 55.069 55.803 -0.129 0.000 0.829 337 Q CB 2.541 30.847 28.738 -0.720 0.000 1.306 337 Q HN 0.380 nan 8.270 nan 0.000 0.449 338 R N 0.799 121.260 120.500 -0.065 0.000 2.308 338 R HA 0.441 4.784 4.340 0.005 0.000 0.305 338 R C -0.098 176.117 176.300 -0.142 0.000 1.053 338 R CA 0.609 56.653 56.100 -0.095 0.000 0.957 338 R CB 0.524 30.738 30.300 -0.144 0.000 1.022 338 R HN 0.825 nan 8.270 nan 0.000 0.461 339 A N 4.920 127.641 122.820 -0.165 0.000 2.687 339 A HA -0.154 4.169 4.320 0.005 0.000 0.299 339 A C 0.234 177.704 177.584 -0.191 0.000 1.497 339 A CA 0.368 52.254 52.037 -0.252 0.000 0.751 339 A CB -1.536 17.313 19.000 -0.253 0.000 1.048 339 A HN 0.598 nan 8.150 nan 0.000 0.464 340 I N 1.218 121.730 120.570 -0.096 0.000 2.664 340 I HA 0.067 4.241 4.170 0.005 0.000 0.284 340 I C 0.832 176.953 176.117 0.005 0.000 1.154 340 I CA 1.184 62.468 61.300 -0.027 0.000 1.402 340 I CB 0.065 38.101 38.000 0.059 0.000 1.395 340 I HN 0.407 nan 8.210 nan 0.000 0.545 341 T N 8.828 123.389 114.554 0.013 0.000 2.788 341 T HA 0.310 4.663 4.350 0.005 0.000 0.296 341 T C -2.324 172.409 174.700 0.056 0.000 1.009 341 T CA -1.377 60.720 62.100 -0.005 0.000 0.949 341 T CB 1.415 70.268 68.868 -0.025 0.000 0.946 341 T HN 0.287 nan 8.240 nan 0.000 0.453 342 P HA 0.220 nan 4.420 nan 0.000 0.262 342 P C 1.132 178.442 177.300 0.015 0.000 1.182 342 P CA 0.984 64.120 63.100 0.060 0.000 0.761 342 P CB 0.405 32.141 31.700 0.059 0.000 0.795 343 G N 1.261 110.075 108.800 0.023 0.000 2.284 343 G HA2 -0.194 3.769 3.960 0.005 0.000 0.230 343 G HA3 -0.194 3.769 3.960 0.005 0.000 0.230 343 G C 0.242 175.170 174.900 0.047 0.000 1.021 343 G CA -0.389 44.711 45.100 0.001 0.000 0.619 343 G HN 0.516 nan 8.290 nan 0.000 0.510 344 Q N 0.760 120.599 119.800 0.066 0.000 2.382 344 Q HA 0.633 4.976 4.340 0.005 0.000 0.229 344 Q C 0.619 176.667 176.000 0.081 0.000 1.006 344 Q CA 0.439 56.306 55.803 0.107 0.000 0.916 344 Q CB 1.031 29.853 28.738 0.141 0.000 1.235 344 Q HN 0.931 nan 8.270 nan 0.000 0.512 345 A N 0.998 123.841 122.820 0.039 0.000 2.363 345 A HA 0.459 4.782 4.320 0.005 0.000 0.270 345 A C -0.277 177.238 177.584 -0.114 0.000 1.121 345 A CA -0.565 51.366 52.037 -0.176 0.000 0.800 345 A CB 0.376 19.023 19.000 -0.588 0.000 1.052 345 A HN 0.385 nan 8.150 nan 0.000 0.493 346 V N 2.381 122.184 119.914 -0.185 0.000 2.427 346 V HA 0.577 4.700 4.120 0.005 0.000 0.286 346 V C -0.155 175.518 176.094 -0.702 0.000 1.034 346 V CA -0.605 61.544 62.300 -0.252 0.000 0.893 346 V CB 0.991 32.698 31.823 -0.194 0.000 0.982 346 V HN 0.581 nan 8.190 nan 0.000 0.452 347 V N 4.610 124.108 119.914 -0.694 0.000 2.588 347 V HA 0.572 4.695 4.120 0.005 0.000 0.304 347 V C -0.841 174.856 176.094 -0.663 0.000 1.042 347 V CA -0.448 61.390 62.300 -0.770 0.000 0.877 347 V CB 1.804 33.332 31.823 -0.492 0.000 0.996 347 V HN 0.683 nan 8.190 nan 0.000 0.425 348 F N 3.603 123.370 119.950 -0.304 0.000 2.422 348 F HA 0.742 5.272 4.527 0.006 0.000 0.333 348 F C -0.291 175.291 175.800 -0.363 0.000 1.095 348 F CA -0.971 56.929 58.000 -0.167 0.000 1.038 348 F CB 1.013 40.000 39.000 -0.020 0.000 1.156 348 F HN 0.327 nan 8.300 nan 0.000 0.483 349 Y N 0.022 120.438 120.300 0.194 0.000 2.545 349 Y HA 0.411 4.963 4.550 0.004 0.000 0.348 349 Y C -0.705 175.260 175.900 0.108 0.000 1.002 349 Y CA -1.158 57.010 58.100 0.114 0.000 1.039 349 Y CB 1.955 40.445 38.460 0.050 0.000 1.271 349 Y HN 0.425 nan 8.280 nan 0.000 0.467 350 D N 1.350 121.896 120.400 0.244 0.000 2.404 350 D HA 0.422 5.065 4.640 0.005 0.000 0.267 350 D C 0.588 176.970 176.300 0.136 0.000 1.194 350 D CA 0.762 54.853 54.000 0.151 0.000 0.910 350 D CB 0.381 41.236 40.800 0.093 0.000 1.090 350 D HN 0.835 nan 8.370 nan 0.000 0.511 351 G N 4.199 113.073 108.800 0.122 0.000 2.596 351 G HA2 -0.375 3.588 3.960 0.005 0.000 0.304 351 G HA3 -0.375 3.588 3.960 0.005 0.000 0.304 351 G C 0.887 175.854 174.900 0.113 0.000 1.189 351 G CA 0.651 45.802 45.100 0.085 0.000 0.986 351 G HN 0.588 nan 8.290 nan 0.000 0.548 352 E N 1.196 121.457 120.200 0.102 0.000 2.502 352 E HA 0.196 4.549 4.350 0.005 0.000 0.194 352 E C 0.964 177.676 176.600 0.186 0.000 1.062 352 E CA 0.804 57.276 56.400 0.120 0.000 0.867 352 E CB 0.177 29.926 29.700 0.082 0.000 0.888 352 E HN 0.628 nan 8.360 nan 0.000 0.510 353 E N 0.868 121.181 120.200 0.188 0.000 2.227 353 E HA 0.145 4.498 4.350 0.005 0.000 0.282 353 E C -1.379 175.329 176.600 0.179 0.000 1.015 353 E CA -0.642 55.864 56.400 0.177 0.000 0.823 353 E CB 1.341 31.105 29.700 0.106 0.000 1.081 353 E HN 0.215 nan 8.360 nan 0.000 0.396 354 C N 7.050 126.400 119.300 0.083 0.000 2.281 354 C HA 0.294 4.757 4.460 0.005 0.000 0.336 354 C C 1.452 176.373 174.990 -0.117 0.000 1.217 354 C CA -0.519 58.369 59.018 -0.216 0.000 1.730 354 C CB -1.479 26.130 27.740 -0.218 0.000 2.338 354 C HN 0.910 nan 8.230 nan 0.000 0.521 355 L N 5.340 126.508 121.223 -0.092 0.000 2.179 355 L HA 0.310 4.653 4.340 0.005 0.000 0.208 355 L C 1.614 178.555 176.870 0.118 0.000 1.096 355 L CA 1.173 56.096 54.840 0.138 0.000 0.779 355 L CB -0.604 41.647 42.059 0.321 0.000 0.922 355 L HN 0.971 nan 8.230 nan 0.000 0.443 356 G N -1.586 107.127 108.800 -0.145 0.000 2.356 356 G HA2 0.412 4.376 3.960 0.005 0.000 0.266 356 G HA3 0.412 4.376 3.960 0.005 0.000 0.266 356 G C -1.027 173.601 174.900 -0.453 0.000 1.312 356 G CA -0.319 44.583 45.100 -0.330 0.000 0.922 356 G HN 0.350 nan 8.290 nan 0.000 0.480 357 G N -2.155 106.341 108.800 -0.506 0.000 2.328 357 G HA2 0.830 4.793 3.960 0.005 0.000 0.295 357 G HA3 0.830 4.793 3.960 0.005 0.000 0.295 357 G C -0.237 174.465 174.900 -0.330 0.000 1.413 357 G CA 0.888 45.646 45.100 -0.570 0.000 0.817 357 G HN 2.109 nan 8.290 nan 0.000 0.546 358 G N -1.634 106.987 108.800 -0.297 0.000 2.975 358 G HA2 0.713 4.676 3.960 0.005 0.000 0.291 358 G HA3 0.713 4.676 3.960 0.005 0.000 0.291 358 G C -1.395 173.437 174.900 -0.112 0.000 1.334 358 G CA -0.883 44.145 45.100 -0.119 0.000 0.843 358 G HN 0.785 nan 8.290 nan 0.000 0.548 359 L N 0.582 121.792 121.223 -0.022 0.000 2.322 359 L HA 0.484 4.827 4.340 0.005 0.000 0.281 359 L C -0.286 176.622 176.870 0.064 0.000 1.014 359 L CA -0.700 54.148 54.840 0.015 0.000 0.815 359 L CB 2.105 44.190 42.059 0.043 0.000 1.247 359 L HN 0.314 nan 8.230 nan 0.000 0.421 360 I N 3.047 123.668 120.570 0.085 0.000 2.587 360 I HA -0.054 4.119 4.170 0.005 0.000 0.284 360 I C 0.753 176.932 176.117 0.104 0.000 1.134 360 I CA 0.193 61.568 61.300 0.125 0.000 1.410 360 I CB 0.653 38.743 38.000 0.149 0.000 1.392 360 I HN 0.666 nan 8.210 nan 0.000 0.545 361 D N 4.463 124.932 120.400 0.116 0.000 2.137 361 D HA 0.046 4.689 4.640 0.005 0.000 0.202 361 D C 0.260 176.607 176.300 0.078 0.000 0.970 361 D CA 1.343 55.400 54.000 0.095 0.000 0.837 361 D CB 0.163 41.028 40.800 0.109 0.000 0.981 361 D HN 0.472 nan 8.370 nan 0.000 0.475 362 N N -1.445 117.313 118.700 0.097 0.000 3.171 362 N HA 0.407 5.151 4.740 0.005 0.000 0.239 362 N C -1.619 173.887 175.510 -0.007 0.000 1.275 362 N CA -0.405 52.636 53.050 -0.015 0.000 0.920 362 N CB 1.951 40.351 38.487 -0.146 0.000 1.554 362 N HN -0.030 nan 8.380 nan 0.000 0.504 363 A N 1.010 123.738 122.820 -0.153 0.000 2.294 363 A HA 0.841 5.164 4.320 0.005 0.000 0.330 363 A C -1.465 175.832 177.584 -0.478 0.000 1.133 363 A CA -0.234 51.745 52.037 -0.095 0.000 0.836 363 A CB 0.638 19.678 19.000 0.067 0.000 1.190 363 A HN 0.545 nan 8.150 nan 0.000 0.492 364 Y N -0.445 119.786 120.300 -0.114 0.000 2.512 364 Y HA 0.690 5.243 4.550 0.005 0.000 0.348 364 Y C 0.221 176.042 175.900 -0.133 0.000 0.990 364 Y CA -0.601 57.415 58.100 -0.139 0.000 1.033 364 Y CB 2.283 40.668 38.460 -0.126 0.000 1.259 364 Y HN 0.762 nan 8.280 nan 0.000 0.461 365 R N 2.277 122.787 120.500 0.018 0.000 2.502 365 R HA 0.287 4.630 4.340 0.005 0.000 0.298 365 R C -1.553 174.747 176.300 0.000 0.000 1.018 365 R CA -0.529 55.567 56.100 -0.007 0.000 0.899 365 R CB 0.636 30.912 30.300 -0.040 0.000 1.181 365 R HN 0.826 nan 8.270 nan 0.000 0.444 366 D N 3.732 124.130 120.400 -0.003 0.000 2.735 366 D HA -0.175 4.468 4.640 0.005 0.000 0.235 366 D C 0.535 176.837 176.300 0.002 0.000 1.175 366 D CA 1.773 55.767 54.000 -0.009 0.000 0.683 366 D CB -1.330 39.462 40.800 -0.014 0.000 1.008 366 D HN 1.094 nan 8.370 nan 0.000 0.416 367 G N 0.034 108.843 108.800 0.015 0.000 2.305 367 G HA2 -0.277 3.686 3.960 0.005 0.000 0.287 367 G HA3 -0.277 3.686 3.960 0.005 0.000 0.287 367 G C 0.023 174.971 174.900 0.080 0.000 1.036 367 G CA 0.860 45.973 45.100 0.022 0.000 0.887 367 G HN 0.792 nan 8.290 nan 0.000 0.505 368 Q N -1.042 118.836 119.800 0.131 0.000 2.281 368 Q HA 0.539 4.883 4.340 0.005 0.000 0.263 368 Q C -0.066 175.935 176.000 0.002 0.000 0.989 368 Q CA -0.766 55.084 55.803 0.078 0.000 0.852 368 Q CB 2.212 30.948 28.738 -0.003 0.000 1.337 368 Q HN 0.803 nan 8.270 nan 0.000 0.418 369 V N 4.301 124.143 119.914 -0.120 0.000 2.617 369 V HA 0.042 4.165 4.120 0.005 0.000 0.304 369 V C -0.315 175.523 176.094 -0.427 0.000 1.040 369 V CA 0.145 62.122 62.300 -0.538 0.000 1.149 369 V CB 0.082 31.628 31.823 -0.462 0.000 0.914 369 V HN 0.985 nan 8.190 nan 0.000 0.487 370 C N 6.065 125.008 119.300 -0.594 0.000 2.637 370 C HA 0.168 4.632 4.460 0.005 0.000 0.418 370 C C 0.893 175.532 174.990 -0.585 0.000 1.319 370 C CA -0.317 58.280 59.018 -0.701 0.000 1.949 370 C CB 0.296 27.251 27.740 -1.308 0.000 2.639 370 C HN 0.928 nan 8.230 nan 0.000 0.594 371 Q N 1.538 121.119 119.800 -0.364 0.000 3.107 371 Q HA 0.080 4.423 4.340 0.005 0.000 0.268 371 Q C -0.090 175.985 176.000 0.126 0.000 1.382 371 Q CA 0.760 56.497 55.803 -0.110 0.000 0.927 371 Q CB -0.479 28.209 28.738 -0.083 0.000 1.755 371 Q HN 0.784 nan 8.270 nan 0.000 0.545 372 Y N 0.652 120.935 120.300 -0.029 0.000 2.535 372 Y HA 0.358 4.911 4.550 0.005 0.000 0.266 372 Y C 0.519 176.415 175.900 -0.006 0.000 1.088 372 Y CA -0.590 57.502 58.100 -0.012 0.000 1.285 372 Y CB 0.604 39.042 38.460 -0.036 0.000 1.166 372 Y HN 0.361 nan 8.280 nan 0.000 0.525 373 I N 0.000 120.652 120.570 0.137 0.000 2.984 373 I HA 0.000 4.173 4.170 0.005 0.000 0.288 373 I CA 0.000 61.340 61.300 0.066 0.000 1.566 373 I CB 0.000 38.040 38.000 0.067 0.000 1.214 373 I HN 0.000 nan 8.210 nan 0.000 0.494