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 3blx_1_G DATA FIRST_RESID 13 DATA SEQUENCE KYGGRFTVTL IPGDGVGKEI TDSVRTIFEA ENIPIDWETI NIKQTDHKEG DATA SEQUENCE VYEAVESLKR NKIGLKGLWH TPADQTGHGS LNVALRKQLD IYANVALFKS DATA SEQUENCE LKGVKTRIPD IDLIVIRENT EGEFSGLEHE SVPGVVESLK VMTRPKTERI DATA SEQUENCE ARFAFDFAKK YNRKSVTAVH KANIMKLGDG LFRNIITEIG QKEYPDIDVS DATA SEQUENCE SIIVDNASMQ AVAKPHQFDV LVTPSMYGTI LGNIGAALIG GPGLVAGANF DATA SEQUENCE GRDYAVFEPG SRHVGXXXKG QNVANPTAMI LSSTLMLNHL GLNEYATRIS DATA SEQUENCE KAVHETIAEG KHTTRDIGGS SSTTDFTNEI INKLSTM 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.635 176.600 0.058 0.000 0.988 13 K CA 0.000 56.249 56.287 -0.064 0.000 0.838 13 K CB 0.000 32.393 32.500 -0.178 0.000 1.064 14 Y N -2.866 117.440 120.300 0.011 0.000 3.132 14 Y HA 0.220 4.770 4.550 -0.000 0.000 0.347 14 Y C 0.709 176.598 175.900 -0.019 0.000 0.933 14 Y CA 0.451 58.549 58.100 -0.003 0.000 0.996 14 Y CB -1.144 37.311 38.460 -0.009 0.000 1.379 14 Y HN 0.485 nan 8.280 nan 0.000 0.511 15 G N 1.499 110.127 108.800 -0.286 0.000 2.041 15 G HA2 0.235 4.195 3.960 -0.000 0.000 0.187 15 G HA3 0.235 4.195 3.960 -0.000 0.000 0.187 15 G C 0.819 175.682 174.900 -0.062 0.000 1.497 15 G CA 1.713 46.688 45.100 -0.208 0.000 1.012 15 G HN 1.014 nan 8.290 nan 0.000 0.383 16 G N -1.910 106.792 108.800 -0.164 0.000 3.187 16 G HA2 0.606 4.566 3.960 -0.000 0.000 0.175 16 G HA3 0.606 4.566 3.960 -0.000 0.000 0.175 16 G C -1.027 173.749 174.900 -0.207 0.000 1.112 16 G CA -0.730 44.281 45.100 -0.148 0.000 0.821 16 G HN 0.668 nan 8.290 nan 0.000 0.636 17 R N -0.440 119.916 120.500 -0.240 0.000 2.574 17 R HA 0.456 4.796 4.340 -0.000 0.000 0.288 17 R C -1.608 174.538 176.300 -0.257 0.000 1.004 17 R CA -0.573 55.402 56.100 -0.209 0.000 0.895 17 R CB 2.029 32.262 30.300 -0.112 0.000 1.191 17 R HN 0.282 nan 8.270 nan 0.000 0.444 18 F N 0.989 120.870 119.950 -0.115 0.000 2.443 18 F HA 0.173 4.700 4.527 -0.000 0.000 0.353 18 F C 1.008 176.735 175.800 -0.121 0.000 1.101 18 F CA 0.184 58.125 58.000 -0.098 0.000 1.226 18 F CB 1.208 40.146 39.000 -0.103 0.000 1.140 18 F HN 0.288 nan 8.300 nan 0.000 0.557 19 T N 3.859 118.477 114.554 0.106 0.000 2.733 19 T HA 0.445 4.795 4.350 -0.000 0.000 0.294 19 T C -0.510 174.241 174.700 0.085 0.000 0.956 19 T CA -0.551 61.579 62.100 0.050 0.000 0.987 19 T CB 0.798 69.693 68.868 0.046 0.000 0.920 19 T HN 0.503 nan 8.240 nan 0.000 0.470 20 V N 2.840 122.778 119.914 0.040 0.000 2.555 20 V HA 0.605 4.725 4.120 -0.000 0.000 0.302 20 V C 0.173 176.393 176.094 0.210 0.000 1.038 20 V CA -0.641 61.728 62.300 0.115 0.000 0.887 20 V CB 1.647 33.524 31.823 0.091 0.000 0.991 20 V HN 0.801 nan 8.190 nan 0.000 0.434 21 T N 7.291 121.950 114.554 0.175 0.000 2.908 21 T HA 0.348 4.698 4.350 -0.000 0.000 0.301 21 T C -0.377 174.437 174.700 0.190 0.000 1.019 21 T CA 0.574 62.767 62.100 0.154 0.000 1.152 21 T CB 0.405 69.324 68.868 0.086 0.000 0.966 21 T HN 0.756 nan 8.240 nan 0.000 0.540 22 L N 5.445 126.761 121.223 0.154 0.000 2.343 22 L HA 0.581 4.921 4.340 -0.000 0.000 0.278 22 L C -0.960 175.896 176.870 -0.023 0.000 0.996 22 L CA -0.386 54.473 54.840 0.032 0.000 0.831 22 L CB 1.001 43.019 42.059 -0.068 0.000 1.232 22 L HN 0.620 nan 8.230 nan 0.000 0.413 23 I N 7.984 128.525 120.570 -0.047 0.000 2.460 23 I HA 0.327 4.497 4.170 -0.000 0.000 0.277 23 I C -1.683 174.350 176.117 -0.140 0.000 1.057 23 I CA -1.431 59.855 61.300 -0.025 0.000 1.179 23 I CB 1.442 39.477 38.000 0.058 0.000 1.329 23 I HN 0.496 nan 8.210 nan 0.000 0.478 24 P HA 0.054 nan 4.420 nan 0.000 0.220 24 P C 0.932 177.927 177.300 -0.508 0.000 1.152 24 P CA 0.850 63.763 63.100 -0.311 0.000 0.812 24 P CB 0.406 31.953 31.700 -0.255 0.000 0.792 25 G N 0.193 108.549 108.800 -0.741 0.000 2.466 25 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 25 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 25 G C -0.690 173.544 174.900 -1.111 0.000 1.237 25 G CA 0.070 44.142 45.100 -1.714 0.000 0.954 25 G HN 0.422 nan 8.290 nan 0.000 0.580 26 D N 0.312 120.051 120.400 -1.102 0.000 2.376 26 D HA 0.491 5.131 4.640 -0.000 0.000 0.281 26 D C 1.957 178.104 176.300 -0.254 0.000 1.215 26 D CA 1.192 54.933 54.000 -0.432 0.000 1.062 26 D CB -0.583 40.101 40.800 -0.193 0.000 1.124 26 D HN 1.232 nan 8.370 nan 0.000 0.550 27 G N -0.982 107.735 108.800 -0.139 0.000 2.421 27 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 27 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 27 G C 1.691 176.506 174.900 -0.141 0.000 1.171 27 G CA 1.224 46.252 45.100 -0.119 0.000 0.775 27 G HN 0.314 nan 8.290 nan 0.000 0.543 28 V N 1.542 121.362 119.914 -0.157 0.000 2.427 28 V HA -0.030 4.089 4.120 -0.000 0.000 0.248 28 V C 3.123 179.121 176.094 -0.160 0.000 1.051 28 V CA 1.821 64.023 62.300 -0.165 0.000 1.048 28 V CB -0.918 30.742 31.823 -0.271 0.000 0.666 28 V HN 0.444 nan 8.190 nan 0.000 0.456 29 G N -0.265 108.422 108.800 -0.188 0.000 2.440 29 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 29 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 29 G C 1.636 176.372 174.900 -0.273 0.000 1.154 29 G CA 1.139 46.067 45.100 -0.286 0.000 0.767 29 G HN 0.504 nan 8.290 nan 0.000 0.552 30 K N 0.421 120.673 120.400 -0.247 0.000 2.097 30 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 30 K C 2.368 178.865 176.600 -0.171 0.000 1.050 30 K CA 1.273 57.435 56.287 -0.209 0.000 0.938 30 K CB -0.113 32.285 32.500 -0.172 0.000 0.718 30 K HN 0.427 nan 8.250 nan 0.000 0.442 31 E N 0.869 120.983 120.200 -0.143 0.000 2.031 31 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 31 E C 2.091 178.626 176.600 -0.108 0.000 0.994 31 E CA 1.784 58.120 56.400 -0.108 0.000 0.800 31 E CB -0.325 29.325 29.700 -0.084 0.000 0.752 31 E HN 0.545 nan 8.360 nan 0.000 0.447 32 I N -0.990 119.506 120.570 -0.122 0.000 2.439 32 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 32 I C 2.169 178.186 176.117 -0.166 0.000 1.139 32 I CA 1.203 62.438 61.300 -0.109 0.000 1.438 32 I CB -0.486 37.453 38.000 -0.101 0.000 1.085 32 I HN -0.075 nan 8.210 nan 0.000 0.427 33 T N 1.451 115.870 114.554 -0.224 0.000 2.746 33 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 33 T C 1.445 175.953 174.700 -0.321 0.000 1.039 33 T CA 2.091 64.006 62.100 -0.308 0.000 1.142 33 T CB -0.319 68.349 68.868 -0.333 0.000 0.866 33 T HN 0.458 nan 8.240 nan 0.000 0.444 34 D N 0.388 120.648 120.400 -0.235 0.000 2.224 34 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 34 D C 2.275 178.486 176.300 -0.149 0.000 0.965 34 D CA 0.631 54.514 54.000 -0.195 0.000 0.852 34 D CB -0.473 40.245 40.800 -0.136 0.000 0.947 34 D HN 0.295 nan 8.370 nan 0.000 0.494 35 S N -0.103 115.524 115.700 -0.122 0.000 2.370 35 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 35 S C 2.081 176.618 174.600 -0.105 0.000 1.033 35 S CA 1.149 59.302 58.200 -0.078 0.000 1.011 35 S CB -0.255 62.926 63.200 -0.031 0.000 0.852 35 S HN 0.049 nan 8.310 nan 0.000 0.457 36 V N 1.976 121.770 119.914 -0.200 0.000 2.307 36 V HA -0.073 4.047 4.120 -0.000 0.000 0.245 36 V C 2.787 178.690 176.094 -0.319 0.000 1.045 36 V CA 1.916 64.031 62.300 -0.310 0.000 1.024 36 V CB -0.721 30.804 31.823 -0.496 0.000 0.651 36 V HN 0.438 nan 8.190 nan 0.000 0.449 37 R N -0.345 119.940 120.500 -0.360 0.000 2.103 37 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 37 R C 2.373 178.710 176.300 0.061 0.000 1.142 37 R CA 2.165 58.160 56.100 -0.175 0.000 0.960 37 R CB -0.606 29.522 30.300 -0.287 0.000 0.858 37 R HN 0.542 nan 8.270 nan 0.000 0.439 38 T N 1.048 115.604 114.554 0.004 0.000 2.701 38 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 38 T C 1.881 176.639 174.700 0.098 0.000 1.040 38 T CA 1.236 63.363 62.100 0.044 0.000 1.147 38 T CB -0.137 68.732 68.868 0.002 0.000 0.865 38 T HN 0.173 nan 8.240 nan 0.000 0.426 39 I N 0.249 120.884 120.570 0.108 0.000 2.264 39 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 39 I C 2.066 178.363 176.117 0.301 0.000 1.111 39 I CA 1.305 62.706 61.300 0.168 0.000 1.382 39 I CB -0.395 37.711 38.000 0.176 0.000 1.060 39 I HN 0.136 nan 8.210 nan 0.000 0.418 40 F N 1.468 121.459 119.950 0.068 0.000 2.163 40 F HA -0.170 4.356 4.527 -0.000 0.000 0.297 40 F C 2.638 178.468 175.800 0.051 0.000 1.094 40 F CA 1.569 59.618 58.000 0.080 0.000 1.290 40 F CB -0.817 38.315 39.000 0.219 0.000 1.017 40 F HN 0.232 nan 8.300 nan 0.000 0.483 41 E N 0.071 120.431 120.200 0.268 0.000 2.150 41 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 41 E C 2.166 178.819 176.600 0.089 0.000 0.985 41 E CA 1.133 57.622 56.400 0.148 0.000 0.814 41 E CB -0.557 29.225 29.700 0.137 0.000 0.752 41 E HN 0.216 nan 8.360 nan 0.000 0.466 42 A N 1.128 124.003 122.820 0.091 0.000 1.969 42 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 42 A C 2.027 179.643 177.584 0.053 0.000 1.169 42 A CA 1.593 53.666 52.037 0.059 0.000 0.635 42 A CB -0.331 18.699 19.000 0.050 0.000 0.810 42 A HN 0.266 nan 8.150 nan 0.000 0.445 43 E N -0.744 119.488 120.200 0.054 0.000 2.479 43 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 43 E C 0.147 176.784 176.600 0.061 0.000 1.049 43 E CA 0.132 56.571 56.400 0.064 0.000 0.870 43 E CB -0.330 29.400 29.700 0.050 0.000 0.944 43 E HN 0.464 nan 8.360 nan 0.000 0.492 44 N N 0.395 119.103 118.700 0.013 0.000 2.696 44 N HA -0.200 4.540 4.740 -0.000 0.000 0.256 44 N C -1.212 174.229 175.510 -0.115 0.000 1.031 44 N CA 0.474 53.519 53.050 -0.010 0.000 0.730 44 N CB -1.179 37.328 38.487 0.034 0.000 0.894 44 N HN 0.264 nan 8.380 nan 0.000 0.544 45 I N 0.674 121.067 120.570 -0.295 0.000 2.428 45 I HA 0.216 4.385 4.170 -0.000 0.000 0.289 45 I C -1.346 174.563 176.117 -0.347 0.000 1.019 45 I CA -2.011 58.919 61.300 -0.617 0.000 1.351 45 I CB 1.025 38.465 38.000 -0.934 0.000 1.412 45 I HN 0.076 nan 8.210 nan 0.000 0.513 46 P HA 0.256 nan 4.420 nan 0.000 0.232 46 P C -0.593 176.646 177.300 -0.101 0.000 1.738 46 P CA 0.489 63.509 63.100 -0.133 0.000 0.948 46 P CB -0.483 31.179 31.700 -0.062 0.000 1.943 47 I N 0.730 121.174 120.570 -0.211 0.000 2.436 47 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 47 I C -0.317 175.527 176.117 -0.454 0.000 1.010 47 I CA -0.739 60.371 61.300 -0.317 0.000 1.098 47 I CB 2.213 39.920 38.000 -0.488 0.000 1.266 47 I HN -0.184 nan 8.210 nan 0.000 0.434 48 D N 5.965 126.159 120.400 -0.344 0.000 2.280 48 D HA 0.228 4.868 4.640 -0.000 0.000 0.236 48 D C -0.891 175.242 176.300 -0.278 0.000 1.082 48 D CA -0.152 53.685 54.000 -0.271 0.000 0.834 48 D CB 1.050 41.794 40.800 -0.093 0.000 1.100 48 D HN 0.208 nan 8.370 nan 0.000 0.486 49 W N 1.173 122.498 121.300 0.042 0.000 2.238 49 W HA 0.185 4.844 4.660 -0.000 0.000 0.321 49 W C 1.093 177.624 176.519 0.021 0.000 1.293 49 W CA -0.644 56.715 57.345 0.023 0.000 1.204 49 W CB 0.701 30.160 29.460 -0.003 0.000 1.167 49 W HN 0.284 nan 8.180 nan 0.000 0.553 50 E N 2.653 123.006 120.200 0.255 0.000 2.173 50 E HA 0.109 4.459 4.350 -0.000 0.000 0.249 50 E C -0.443 176.245 176.600 0.146 0.000 0.923 50 E CA -0.333 56.160 56.400 0.154 0.000 0.754 50 E CB 0.647 30.409 29.700 0.105 0.000 1.177 50 E HN 0.309 nan 8.360 nan 0.000 0.430 51 T N 4.741 119.372 114.554 0.129 0.000 2.832 51 T HA 0.315 4.665 4.350 -0.000 0.000 0.296 51 T C 0.063 174.794 174.700 0.052 0.000 0.968 51 T CA -0.646 61.498 62.100 0.073 0.000 1.107 51 T CB 0.264 69.149 68.868 0.029 0.000 0.916 51 T HN 0.337 nan 8.240 nan 0.000 0.517 52 I N 5.363 125.959 120.570 0.043 0.000 2.339 52 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 52 I C 0.136 176.295 176.117 0.070 0.000 0.994 52 I CA -1.007 60.324 61.300 0.052 0.000 1.191 52 I CB 1.309 39.335 38.000 0.045 0.000 1.343 52 I HN 0.698 nan 8.210 nan 0.000 0.458 53 N N 7.688 126.439 118.700 0.085 0.000 2.439 53 N HA 0.300 5.040 4.740 -0.000 0.000 0.243 53 N C -0.595 175.029 175.510 0.189 0.000 1.088 53 N CA -0.379 52.744 53.050 0.121 0.000 0.940 53 N CB 1.211 39.761 38.487 0.106 0.000 1.180 53 N HN 0.340 nan 8.380 nan 0.000 0.505 54 I N 0.692 121.414 120.570 0.254 0.000 2.354 54 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 54 I C 1.126 177.499 176.117 0.426 0.000 1.007 54 I CA -0.895 60.594 61.300 0.315 0.000 1.167 54 I CB 1.157 39.334 38.000 0.295 0.000 1.320 54 I HN -0.004 nan 8.210 nan 0.000 0.458 55 K N 3.553 124.255 120.400 0.504 0.000 1.969 55 K HA -0.109 4.211 4.320 -0.000 0.000 0.223 55 K C 0.427 177.175 176.600 0.246 0.000 1.048 55 K CA 1.816 58.229 56.287 0.211 0.000 0.983 55 K CB -0.251 32.149 32.500 -0.166 0.000 0.738 55 K HN 0.685 nan 8.250 nan 0.000 0.446 56 Q N -1.414 118.450 119.800 0.106 0.000 2.297 56 Q HA 0.261 4.601 4.340 -0.000 0.000 0.269 56 Q C 0.251 175.928 176.000 -0.539 0.000 1.051 56 Q CA -0.249 55.472 55.803 -0.137 0.000 0.869 56 Q CB 1.416 30.098 28.738 -0.093 0.000 1.346 56 Q HN 0.100 nan 8.270 nan 0.000 0.457 57 T N -0.304 113.585 114.554 -1.109 0.000 3.570 57 T HA -0.080 4.269 4.350 -0.000 0.000 0.258 57 T C -0.101 174.305 174.700 -0.491 0.000 1.178 57 T CA 1.439 62.870 62.100 -1.116 0.000 1.002 57 T CB -0.311 67.936 68.868 -1.035 0.000 0.993 57 T HN 0.614 nan 8.240 nan 0.000 0.567 58 D N -1.138 119.071 120.400 -0.317 0.000 2.266 58 D HA 0.046 4.686 4.640 -0.000 0.000 0.304 58 D C 0.385 176.649 176.300 -0.059 0.000 1.080 58 D CA -0.395 53.512 54.000 -0.154 0.000 0.850 58 D CB 0.085 40.817 40.800 -0.113 0.000 1.515 58 D HN 0.578 nan 8.370 nan 0.000 0.531 59 H N 1.788 120.771 119.070 -0.145 0.000 3.276 59 H HA 0.007 4.563 4.556 -0.000 0.000 0.247 59 H C 1.240 176.539 175.328 -0.049 0.000 0.991 59 H CA 0.371 56.373 56.048 -0.075 0.000 1.431 59 H CB 0.734 30.467 29.762 -0.048 0.000 1.548 59 H HN -0.026 nan 8.280 nan 0.000 0.513 60 K N 3.626 124.029 120.400 0.006 0.000 2.152 60 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 60 K C 1.498 178.004 176.600 -0.156 0.000 1.048 60 K CA 1.622 57.866 56.287 -0.072 0.000 0.933 60 K CB 0.300 32.790 32.500 -0.017 0.000 0.721 60 K HN 0.697 nan 8.250 nan 0.000 0.447 61 E N -0.962 119.073 120.200 -0.274 0.000 2.216 61 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 61 E C 1.995 178.397 176.600 -0.330 0.000 0.988 61 E CA 1.059 57.328 56.400 -0.218 0.000 0.834 61 E CB -0.036 29.643 29.700 -0.035 0.000 0.772 61 E HN 0.481 nan 8.360 nan 0.000 0.479 62 G N 1.419 109.705 108.800 -0.856 0.000 2.396 62 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.214 62 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.214 62 G C 1.826 176.603 174.900 -0.205 0.000 1.166 62 G CA 0.432 45.246 45.100 -0.477 0.000 0.793 62 G HN 0.138 nan 8.290 nan 0.000 0.533 63 V N 0.155 119.945 119.914 -0.207 0.000 2.343 63 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 63 V C 2.306 178.360 176.094 -0.066 0.000 1.051 63 V CA 1.831 64.056 62.300 -0.124 0.000 1.036 63 V CB -0.670 31.081 31.823 -0.120 0.000 0.654 63 V HN 0.529 nan 8.190 nan 0.000 0.451 64 Y N 1.054 121.265 120.300 -0.149 0.000 2.224 64 Y HA -0.180 4.370 4.550 -0.000 0.000 0.289 64 Y C 2.510 178.357 175.900 -0.088 0.000 1.146 64 Y CA 1.748 59.785 58.100 -0.106 0.000 1.182 64 Y CB 0.019 38.424 38.460 -0.093 0.000 0.983 64 Y HN 0.216 nan 8.280 nan 0.000 0.524 65 E N 0.199 120.362 120.200 -0.062 0.000 2.208 65 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 65 E C 2.234 178.748 176.600 -0.143 0.000 0.988 65 E CA 0.889 57.222 56.400 -0.112 0.000 0.828 65 E CB -0.280 29.426 29.700 0.010 0.000 0.763 65 E HN 0.611 nan 8.360 nan 0.000 0.478 66 A N 0.620 123.366 122.820 -0.123 0.000 1.903 66 A HA -0.050 4.270 4.320 -0.000 0.000 0.213 66 A C 2.535 180.028 177.584 -0.152 0.000 1.185 66 A CA 0.794 52.773 52.037 -0.097 0.000 0.628 66 A CB -0.490 18.473 19.000 -0.060 0.000 0.830 66 A HN 0.108 nan 8.150 nan 0.000 0.446 67 V N 0.183 119.974 119.914 -0.204 0.000 2.332 67 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 67 V C 2.602 178.530 176.094 -0.277 0.000 1.055 67 V CA 2.459 64.610 62.300 -0.248 0.000 1.038 67 V CB -0.678 31.000 31.823 -0.242 0.000 0.651 67 V HN 0.587 nan 8.190 nan 0.000 0.450 68 E N -0.156 119.835 120.200 -0.349 0.000 2.106 68 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 68 E C 2.478 178.978 176.600 -0.168 0.000 0.984 68 E CA 1.369 57.578 56.400 -0.317 0.000 0.806 68 E CB -0.414 28.994 29.700 -0.486 0.000 0.750 68 E HN 0.476 nan 8.360 nan 0.000 0.458 69 S N -0.759 114.860 115.700 -0.134 0.000 2.383 69 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 69 S C 1.852 176.433 174.600 -0.031 0.000 1.026 69 S CA 0.802 58.970 58.200 -0.054 0.000 0.981 69 S CB -0.180 63.003 63.200 -0.028 0.000 0.818 69 S HN 0.264 nan 8.310 nan 0.000 0.472 70 L N 0.617 121.791 121.223 -0.081 0.000 2.093 70 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 70 L C 2.550 179.398 176.870 -0.036 0.000 1.085 70 L CA 1.195 55.989 54.840 -0.075 0.000 0.755 70 L CB -0.310 41.630 42.059 -0.199 0.000 0.904 70 L HN 0.242 nan 8.230 nan 0.000 0.435 71 K N -0.370 119.969 120.400 -0.100 0.000 2.097 71 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 71 K C 2.221 178.910 176.600 0.148 0.000 1.049 71 K CA 1.277 57.596 56.287 0.054 0.000 0.933 71 K CB -0.020 32.468 32.500 -0.020 0.000 0.717 71 K HN 0.260 nan 8.250 nan 0.000 0.442 72 R N 0.074 120.617 120.500 0.073 0.000 2.062 72 R HA 0.032 4.372 4.340 -0.000 0.000 0.226 72 R C 1.612 177.977 176.300 0.109 0.000 1.125 72 R CA 1.130 57.277 56.100 0.078 0.000 0.966 72 R CB -0.105 30.220 30.300 0.042 0.000 0.861 72 R HN 0.199 nan 8.270 nan 0.000 0.433 73 N N -0.095 118.675 118.700 0.116 0.000 2.388 73 N HA 0.001 4.741 4.740 -0.000 0.000 0.176 73 N C 0.362 175.981 175.510 0.181 0.000 1.062 73 N CA 0.317 53.446 53.050 0.133 0.000 0.895 73 N CB 0.460 39.017 38.487 0.117 0.000 1.018 73 N HN 0.006 nan 8.380 nan 0.000 0.456 74 K N -0.809 119.735 120.400 0.240 0.000 3.376 74 K HA -0.157 4.163 4.320 -0.000 0.000 0.326 74 K C -0.021 176.745 176.600 0.276 0.000 0.744 74 K CA 1.080 57.566 56.287 0.332 0.000 1.436 74 K CB -1.233 31.391 32.500 0.207 0.000 1.298 74 K HN 0.181 nan 8.250 nan 0.000 0.463 75 I N 0.683 121.379 120.570 0.210 0.000 2.530 75 I HA 0.631 4.801 4.170 -0.000 0.000 0.297 75 I C 0.727 176.945 176.117 0.170 0.000 1.011 75 I CA -0.391 61.028 61.300 0.199 0.000 1.107 75 I CB 1.735 39.857 38.000 0.204 0.000 1.285 75 I HN 0.218 nan 8.210 nan 0.000 0.436 76 G N 5.345 114.252 108.800 0.178 0.000 2.667 76 G HA2 0.629 4.588 3.960 -0.000 0.000 0.298 76 G HA3 0.629 4.588 3.960 -0.000 0.000 0.298 76 G C -1.900 173.113 174.900 0.189 0.000 1.377 76 G CA -0.466 44.722 45.100 0.146 0.000 0.964 76 G HN 0.454 nan 8.290 nan 0.000 0.493 77 L N 1.141 122.454 121.223 0.150 0.000 2.333 77 L HA 0.733 5.073 4.340 -0.000 0.000 0.280 77 L C -0.656 176.202 176.870 -0.021 0.000 1.004 77 L CA -0.908 53.982 54.840 0.083 0.000 0.820 77 L CB 1.940 44.031 42.059 0.053 0.000 1.247 77 L HN 0.634 nan 8.230 nan 0.000 0.416 78 K N 3.368 123.741 120.400 -0.044 0.000 2.471 78 K HA 0.612 4.932 4.320 -0.000 0.000 0.252 78 K C -0.276 176.247 176.600 -0.128 0.000 0.938 78 K CA -0.516 55.728 56.287 -0.072 0.000 0.796 78 K CB 1.963 34.444 32.500 -0.032 0.000 1.161 78 K HN 0.649 nan 8.250 nan 0.000 0.425 79 G N 2.718 111.390 108.800 -0.212 0.000 2.546 79 G HA2 0.364 4.324 3.960 -0.000 0.000 0.239 79 G HA3 0.364 4.324 3.960 -0.000 0.000 0.239 79 G C -0.917 173.791 174.900 -0.319 0.000 1.476 79 G CA -0.581 44.345 45.100 -0.290 0.000 1.064 79 G HN 0.365 nan 8.290 nan 0.000 0.561 80 L N -0.794 120.171 121.223 -0.430 0.000 2.333 80 L HA 0.519 4.859 4.340 -0.000 0.000 0.269 80 L C -0.830 175.720 176.870 -0.532 0.000 1.010 80 L CA -1.184 53.406 54.840 -0.417 0.000 0.818 80 L CB 1.630 43.324 42.059 -0.607 0.000 1.306 80 L HN 0.516 nan 8.230 nan 0.000 0.430 81 W N 1.540 122.714 121.300 -0.210 0.000 2.529 81 W HA 0.303 4.963 4.660 -0.000 0.000 0.321 81 W C -0.019 176.380 176.519 -0.199 0.000 1.047 81 W CA -0.373 56.912 57.345 -0.099 0.000 1.216 81 W CB 1.459 30.891 29.460 -0.047 0.000 1.357 81 W HN 0.626 nan 8.180 nan 0.000 0.489 82 H N 0.545 119.707 119.070 0.154 0.000 2.605 82 H HA 0.049 4.605 4.556 -0.000 0.000 0.308 82 H C 1.093 176.491 175.328 0.116 0.000 1.080 82 H CA 0.073 56.185 56.048 0.107 0.000 1.119 82 H CB -0.187 29.607 29.762 0.053 0.000 1.479 82 H HN 0.048 nan 8.280 nan 0.000 0.537 83 T N -2.539 112.142 114.554 0.211 0.000 2.868 83 T HA 0.084 4.434 4.350 -0.000 0.000 0.292 83 T C -1.437 173.323 174.700 0.101 0.000 1.028 83 T CA -1.828 60.354 62.100 0.137 0.000 1.059 83 T CB 1.587 70.516 68.868 0.101 0.000 0.991 83 T HN -0.052 nan 8.240 nan 0.000 0.531 84 P HA 0.026 nan 4.420 nan 0.000 0.218 84 P C 1.612 178.957 177.300 0.075 0.000 1.149 84 P CA 1.147 64.288 63.100 0.070 0.000 0.817 84 P CB -0.277 31.454 31.700 0.052 0.000 0.785 85 A N 0.231 123.089 122.820 0.063 0.000 1.851 85 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 85 A C 2.229 179.856 177.584 0.072 0.000 1.195 85 A CA 2.372 54.454 52.037 0.075 0.000 0.622 85 A CB -1.711 17.306 19.000 0.027 0.000 0.831 85 A HN 0.150 nan 8.150 nan 0.000 0.444 86 D N -0.854 119.574 120.400 0.045 0.000 2.149 86 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 86 D C 2.136 178.455 176.300 0.032 0.000 0.990 86 D CA 1.642 55.668 54.000 0.043 0.000 0.839 86 D CB -0.145 40.732 40.800 0.129 0.000 0.948 86 D HN 0.626 nan 8.370 nan 0.000 0.460 87 Q N -1.097 118.729 119.800 0.043 0.000 2.291 87 Q HA -0.058 4.282 4.340 -0.000 0.000 0.205 87 Q C 1.813 177.848 176.000 0.059 0.000 0.970 87 Q CA 1.519 57.346 55.803 0.039 0.000 0.876 87 Q CB 0.108 28.876 28.738 0.050 0.000 0.935 87 Q HN 0.445 nan 8.270 nan 0.000 0.455 88 T N -4.783 109.826 114.554 0.091 0.000 3.044 88 T HA 0.333 4.683 4.350 -0.000 0.000 0.250 88 T C 1.327 176.083 174.700 0.094 0.000 1.081 88 T CA 0.437 62.619 62.100 0.137 0.000 1.040 88 T CB 0.870 69.882 68.868 0.239 0.000 0.962 88 T HN 0.357 nan 8.240 nan 0.000 0.506 89 G N 0.641 109.432 108.800 -0.015 0.000 2.168 89 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.197 89 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.197 89 G C -0.080 174.614 174.900 -0.344 0.000 0.997 89 G CA -0.017 44.952 45.100 -0.219 0.000 0.658 89 G HN 0.723 nan 8.290 nan 0.000 0.513 90 H N -0.407 118.684 119.070 0.035 0.000 3.047 90 H HA 0.675 5.231 4.556 -0.000 0.000 0.253 90 H C 0.977 176.276 175.328 -0.048 0.000 1.587 90 H CA 0.345 56.403 56.048 0.016 0.000 1.652 90 H CB 0.820 30.620 29.762 0.064 0.000 1.618 90 H HN 1.384 nan 8.280 nan 0.000 0.956 91 G N -0.763 108.097 108.800 0.099 0.000 2.722 91 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.686 91 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.686 91 G C 0.749 175.600 174.900 -0.082 0.000 1.282 91 G CA -0.017 45.066 45.100 -0.028 0.000 0.817 91 G HN 0.494 nan 8.290 nan 0.000 0.605 92 S N 0.285 115.916 115.700 -0.115 0.000 2.387 92 S HA -0.155 4.315 4.470 -0.000 0.000 0.230 92 S C 2.438 176.958 174.600 -0.133 0.000 1.035 92 S CA 1.614 59.748 58.200 -0.111 0.000 1.014 92 S CB -0.224 62.907 63.200 -0.115 0.000 0.836 92 S HN 0.566 nan 8.310 nan 0.000 0.466 93 L N 1.597 122.709 121.223 -0.184 0.000 2.005 93 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 93 L C 2.019 178.798 176.870 -0.151 0.000 1.072 93 L CA 1.432 56.168 54.840 -0.172 0.000 0.744 93 L CB -0.644 41.293 42.059 -0.204 0.000 0.895 93 L HN 0.314 nan 8.230 nan 0.000 0.433 94 N N -0.176 118.430 118.700 -0.158 0.000 2.149 94 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 94 N C 1.726 177.115 175.510 -0.202 0.000 1.019 94 N CA 1.762 54.696 53.050 -0.193 0.000 0.857 94 N CB -0.450 37.905 38.487 -0.220 0.000 0.997 94 N HN 0.452 nan 8.380 nan 0.000 0.426 95 V N -0.490 119.337 119.914 -0.144 0.000 2.591 95 V HA 0.111 4.230 4.120 -0.000 0.000 0.249 95 V C 2.203 178.237 176.094 -0.102 0.000 1.053 95 V CA 1.544 63.778 62.300 -0.111 0.000 1.068 95 V CB -0.725 31.076 31.823 -0.037 0.000 0.689 95 V HN 0.173 nan 8.190 nan 0.000 0.462 96 A N 0.565 123.322 122.820 -0.104 0.000 1.902 96 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 96 A C 2.103 179.612 177.584 -0.126 0.000 1.181 96 A CA 2.151 54.127 52.037 -0.101 0.000 0.623 96 A CB -0.747 18.191 19.000 -0.103 0.000 0.818 96 A HN 0.519 nan 8.150 nan 0.000 0.443 97 L N -0.047 121.086 121.223 -0.151 0.000 2.131 97 L HA -0.123 4.216 4.340 -0.000 0.000 0.210 97 L C 2.621 179.401 176.870 -0.149 0.000 1.092 97 L CA 2.224 56.961 54.840 -0.171 0.000 0.759 97 L CB -0.831 41.117 42.059 -0.185 0.000 0.903 97 L HN 0.628 nan 8.230 nan 0.000 0.435 98 R N -0.744 119.666 120.500 -0.151 0.000 2.080 98 R HA -0.061 4.279 4.340 -0.000 0.000 0.222 98 R C 1.943 178.208 176.300 -0.058 0.000 1.107 98 R CA 0.744 56.769 56.100 -0.124 0.000 0.980 98 R CB 0.040 30.218 30.300 -0.203 0.000 0.879 98 R HN 0.152 nan 8.270 nan 0.000 0.439 99 K N 0.755 121.123 120.400 -0.054 0.000 2.076 99 K HA -0.042 4.277 4.320 -0.000 0.000 0.204 99 K C 2.129 178.719 176.600 -0.017 0.000 1.051 99 K CA 1.287 57.560 56.287 -0.022 0.000 0.949 99 K CB -0.082 32.408 32.500 -0.017 0.000 0.726 99 K HN 0.399 nan 8.250 nan 0.000 0.443 100 Q N 0.117 119.891 119.800 -0.044 0.000 2.250 100 Q HA 0.161 4.501 4.340 -0.000 0.000 0.200 100 Q C 1.939 177.908 176.000 -0.051 0.000 0.941 100 Q CA 0.495 56.271 55.803 -0.045 0.000 0.872 100 Q CB 0.360 29.054 28.738 -0.074 0.000 0.965 100 Q HN 0.168 nan 8.270 nan 0.000 0.480 101 L N 0.130 121.299 121.223 -0.089 0.000 2.616 101 L HA 0.103 4.443 4.340 -0.000 0.000 0.229 101 L C -0.078 176.858 176.870 0.109 0.000 1.110 101 L CA -0.118 54.663 54.840 -0.098 0.000 0.884 101 L CB 0.284 42.137 42.059 -0.343 0.000 1.115 101 L HN 0.185 nan 8.230 nan 0.000 0.481 102 D N 1.605 122.049 120.400 0.072 0.000 2.686 102 D HA -0.224 4.416 4.640 -0.000 0.000 0.235 102 D C -0.063 176.345 176.300 0.180 0.000 1.160 102 D CA 0.531 54.608 54.000 0.129 0.000 0.645 102 D CB -0.945 39.951 40.800 0.161 0.000 1.039 102 D HN 0.234 nan 8.370 nan 0.000 0.423 103 I N 1.523 122.126 120.570 0.055 0.000 2.363 103 I HA 0.029 4.198 4.170 -0.000 0.000 0.292 103 I C 1.278 177.344 176.117 -0.086 0.000 1.075 103 I CA -0.420 60.849 61.300 -0.052 0.000 1.333 103 I CB 0.293 38.210 38.000 -0.139 0.000 1.415 103 I HN 0.184 nan 8.210 nan 0.000 0.502 104 Y N 4.615 124.853 120.300 -0.103 0.000 2.445 104 Y HA 0.700 5.250 4.550 -0.000 0.000 0.247 104 Y C 0.493 176.281 175.900 -0.186 0.000 1.129 104 Y CA -0.666 57.366 58.100 -0.114 0.000 1.251 104 Y CB 0.232 38.657 38.460 -0.058 0.000 1.176 104 Y HN 0.378 nan 8.280 nan 0.000 0.522 105 A N 2.041 124.496 122.820 -0.608 0.000 2.332 105 A HA 0.339 4.659 4.320 -0.000 0.000 0.300 105 A C -1.267 176.040 177.584 -0.462 0.000 1.153 105 A CA -0.761 50.890 52.037 -0.644 0.000 0.764 105 A CB 0.412 18.513 19.000 -1.498 0.000 1.174 105 A HN 0.472 nan 8.150 nan 0.000 0.467 106 N N 2.688 121.215 118.700 -0.289 0.000 2.419 106 N HA 0.500 5.240 4.740 -0.000 0.000 0.277 106 N C -1.279 174.137 175.510 -0.157 0.000 1.006 106 N CA -0.205 52.717 53.050 -0.215 0.000 0.923 106 N CB 1.277 39.668 38.487 -0.160 0.000 1.140 106 N HN 0.283 nan 8.380 nan 0.000 0.488 107 V N 1.982 121.821 119.914 -0.125 0.000 2.448 107 V HA 0.671 4.791 4.120 -0.000 0.000 0.295 107 V C -0.080 175.944 176.094 -0.115 0.000 1.025 107 V CA -0.872 61.363 62.300 -0.108 0.000 0.859 107 V CB 1.019 32.807 31.823 -0.058 0.000 0.988 107 V HN 0.798 nan 8.190 nan 0.000 0.431 108 A N 5.826 128.560 122.820 -0.144 0.000 2.331 108 A HA 0.886 5.206 4.320 -0.000 0.000 0.320 108 A C -0.883 176.415 177.584 -0.476 0.000 1.138 108 A CA -0.573 51.273 52.037 -0.318 0.000 0.790 108 A CB 0.971 19.770 19.000 -0.335 0.000 1.206 108 A HN 0.818 nan 8.150 nan 0.000 0.470 109 L N 2.296 123.213 121.223 -0.510 0.000 2.280 109 L HA 0.452 4.792 4.340 -0.000 0.000 0.287 109 L C -1.291 175.272 176.870 -0.512 0.000 1.023 109 L CA -0.105 54.529 54.840 -0.344 0.000 0.819 109 L CB 0.838 42.831 42.059 -0.110 0.000 1.212 109 L HN 0.703 nan 8.230 nan 0.000 0.420 110 F N 2.843 122.822 119.950 0.048 0.000 2.318 110 F HA 0.365 4.892 4.527 -0.000 0.000 0.356 110 F C 0.472 176.300 175.800 0.048 0.000 1.109 110 F CA -0.556 57.468 58.000 0.039 0.000 1.234 110 F CB 0.715 39.729 39.000 0.023 0.000 1.545 110 F HN 0.367 nan 8.300 nan 0.000 0.534 111 K N 1.437 121.931 120.400 0.157 0.000 2.213 111 K HA 0.412 4.732 4.320 -0.000 0.000 0.270 111 K C 0.133 176.805 176.600 0.121 0.000 1.002 111 K CA -0.401 55.962 56.287 0.127 0.000 0.868 111 K CB 1.090 33.645 32.500 0.091 0.000 1.093 111 K HN 0.344 nan 8.250 nan 0.000 0.454 112 S N 2.985 118.748 115.700 0.104 0.000 2.558 112 S HA 0.088 4.558 4.470 -0.000 0.000 0.288 112 S C -0.140 174.505 174.600 0.076 0.000 1.318 112 S CA -0.257 57.996 58.200 0.088 0.000 1.056 112 S CB 0.219 63.466 63.200 0.079 0.000 0.853 112 S HN 0.381 nan 8.310 nan 0.000 0.505 113 L N 3.349 124.623 121.223 0.085 0.000 2.325 113 L HA 0.422 4.762 4.340 -0.000 0.000 0.278 113 L C 1.547 178.462 176.870 0.075 0.000 1.023 113 L CA -0.470 54.429 54.840 0.098 0.000 0.811 113 L CB 0.902 43.049 42.059 0.148 0.000 1.249 113 L HN 0.602 nan 8.230 nan 0.000 0.431 114 K N 2.031 122.471 120.400 0.066 0.000 2.044 114 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 114 K C 1.120 177.756 176.600 0.059 0.000 1.049 114 K CA 1.682 58.000 56.287 0.052 0.000 0.927 114 K CB -0.076 32.452 32.500 0.045 0.000 0.713 114 K HN 0.884 nan 8.250 nan 0.000 0.443 115 G N 0.756 109.601 108.800 0.076 0.000 3.702 115 G HA2 0.289 4.249 3.960 -0.000 0.000 0.288 115 G HA3 0.289 4.249 3.960 -0.000 0.000 0.288 115 G C -0.705 174.226 174.900 0.052 0.000 1.193 115 G CA -0.352 44.786 45.100 0.064 0.000 0.952 115 G HN 0.029 nan 8.290 nan 0.000 0.544 116 V N 1.319 121.263 119.914 0.049 0.000 2.378 116 V HA 0.247 4.367 4.120 -0.000 0.000 0.288 116 V C -0.071 176.041 176.094 0.030 0.000 1.016 116 V CA -1.291 61.031 62.300 0.036 0.000 0.840 116 V CB 1.593 33.440 31.823 0.039 0.000 0.994 116 V HN 0.506 nan 8.190 nan 0.000 0.431 117 K N 2.749 123.162 120.400 0.021 0.000 2.351 117 K HA 0.391 4.711 4.320 -0.000 0.000 0.287 117 K C 0.042 176.653 176.600 0.017 0.000 1.068 117 K CA -0.134 56.164 56.287 0.018 0.000 0.998 117 K CB -0.018 32.489 32.500 0.012 0.000 0.968 117 K HN 0.708 nan 8.250 nan 0.000 0.464 118 T N -0.592 113.976 114.554 0.022 0.000 2.876 118 T HA 0.264 4.614 4.350 -0.000 0.000 0.289 118 T C 0.769 175.482 174.700 0.021 0.000 1.014 118 T CA -1.238 60.874 62.100 0.021 0.000 0.986 118 T CB 2.185 71.069 68.868 0.027 0.000 1.021 118 T HN 0.704 nan 8.240 nan 0.000 0.458 119 R N 1.460 121.969 120.500 0.015 0.000 2.120 119 R HA 0.155 4.495 4.340 -0.000 0.000 0.234 119 R C 0.156 176.472 176.300 0.027 0.000 1.123 119 R CA 1.031 57.141 56.100 0.016 0.000 0.975 119 R CB -0.142 30.163 30.300 0.008 0.000 0.866 119 R HN 0.764 nan 8.270 nan 0.000 0.446 120 I N 2.172 122.759 120.570 0.028 0.000 2.418 120 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 120 I C -2.373 173.786 176.117 0.071 0.000 1.008 120 I CA -2.919 58.413 61.300 0.053 0.000 1.104 120 I CB 2.126 40.139 38.000 0.023 0.000 1.264 120 I HN 0.003 nan 8.210 nan 0.000 0.438 121 P HA 0.246 nan 4.420 nan 0.000 0.281 121 P C -0.972 176.449 177.300 0.203 0.000 1.264 121 P CA -0.207 62.965 63.100 0.120 0.000 0.824 121 P CB 0.521 32.275 31.700 0.091 0.000 1.092 122 D N -0.296 120.194 120.400 0.150 0.000 2.812 122 D HA -0.160 4.480 4.640 -0.000 0.000 0.237 122 D C -0.340 176.097 176.300 0.229 0.000 1.162 122 D CA 0.948 55.050 54.000 0.170 0.000 0.740 122 D CB -1.013 39.870 40.800 0.139 0.000 1.000 122 D HN 0.320 nan 8.370 nan 0.000 0.416 123 I N 0.615 121.259 120.570 0.123 0.000 2.428 123 I HA 0.228 4.398 4.170 -0.000 0.000 0.296 123 I C 0.594 176.776 176.117 0.109 0.000 0.985 123 I CA -0.173 61.164 61.300 0.062 0.000 1.260 123 I CB 1.599 39.600 38.000 0.001 0.000 1.389 123 I HN -0.126 nan 8.210 nan 0.000 0.484 124 D N 6.318 126.791 120.400 0.121 0.000 2.823 124 D HA 0.321 4.961 4.640 -0.000 0.000 0.255 124 D C -1.376 175.022 176.300 0.164 0.000 1.257 124 D CA -0.338 53.746 54.000 0.141 0.000 0.803 124 D CB 0.453 41.328 40.800 0.125 0.000 1.384 124 D HN 0.258 nan 8.370 nan 0.000 0.541 125 L N -0.889 120.455 121.223 0.201 0.000 2.319 125 L HA 0.777 5.117 4.340 -0.000 0.000 0.267 125 L C -0.472 176.566 176.870 0.280 0.000 1.011 125 L CA -0.884 54.090 54.840 0.224 0.000 0.818 125 L CB 1.774 43.948 42.059 0.192 0.000 1.316 125 L HN 0.000 nan 8.230 nan 0.000 0.432 126 I N 1.698 122.403 120.570 0.225 0.000 2.466 126 I HA 0.495 4.665 4.170 -0.000 0.000 0.289 126 I C -1.029 175.176 176.117 0.147 0.000 1.026 126 I CA -0.873 60.531 61.300 0.173 0.000 1.078 126 I CB 2.235 40.327 38.000 0.152 0.000 1.249 126 I HN 0.351 nan 8.210 nan 0.000 0.429 127 V N 7.445 127.460 119.914 0.168 0.000 2.384 127 V HA 0.455 4.575 4.120 -0.000 0.000 0.287 127 V C 0.008 176.120 176.094 0.029 0.000 1.020 127 V CA -0.390 61.986 62.300 0.127 0.000 0.850 127 V CB 1.786 33.754 31.823 0.241 0.000 0.987 127 V HN 0.472 nan 8.190 nan 0.000 0.436 128 I N 6.270 126.840 120.570 0.001 0.000 2.362 128 I HA 0.596 4.765 4.170 -0.000 0.000 0.289 128 I C 0.104 176.231 176.117 0.017 0.000 0.994 128 I CA -0.545 60.740 61.300 -0.026 0.000 1.158 128 I CB 1.534 39.523 38.000 -0.019 0.000 1.315 128 I HN 0.705 nan 8.210 nan 0.000 0.451 129 R N 5.191 125.687 120.500 -0.006 0.000 2.670 129 R HA 0.461 4.801 4.340 -0.000 0.000 0.289 129 R C -0.658 175.657 176.300 0.025 0.000 0.965 129 R CA -0.759 55.356 56.100 0.025 0.000 0.899 129 R CB 1.898 32.216 30.300 0.029 0.000 1.173 129 R HN 0.370 nan 8.270 nan 0.000 0.456 130 E N 1.934 122.180 120.200 0.077 0.000 2.360 130 E HA -0.034 4.316 4.350 -0.000 0.000 0.269 130 E C -0.733 175.948 176.600 0.135 0.000 1.022 130 E CA 0.155 56.623 56.400 0.112 0.000 0.887 130 E CB 1.057 30.846 29.700 0.150 0.000 0.990 130 E HN 0.764 nan 8.360 nan 0.000 0.426 131 N N 1.549 120.313 118.700 0.107 0.000 2.238 131 N HA 0.026 4.765 4.740 -0.000 0.000 0.235 131 N C 0.036 175.566 175.510 0.032 0.000 1.209 131 N CA 0.385 53.455 53.050 0.032 0.000 0.879 131 N CB 0.538 38.923 38.487 -0.170 0.000 1.136 131 N HN 0.396 nan 8.380 nan 0.000 0.517 132 T N -4.537 110.110 114.554 0.154 0.000 3.058 132 T HA 0.349 4.699 4.350 -0.000 0.000 0.278 132 T C 0.454 175.249 174.700 0.158 0.000 0.974 132 T CA -0.275 61.897 62.100 0.120 0.000 0.893 132 T CB 0.734 69.653 68.868 0.085 0.000 1.138 132 T HN 0.050 nan 8.240 nan 0.000 0.529 133 E N -0.439 119.869 120.200 0.179 0.000 2.442 133 E HA 0.544 4.894 4.350 -0.000 0.000 0.261 133 E C 0.858 177.470 176.600 0.020 0.000 0.935 133 E CA -0.336 56.119 56.400 0.091 0.000 0.856 133 E CB 1.454 31.191 29.700 0.062 0.000 1.571 133 E HN 0.218 nan 8.360 nan 0.000 0.431 134 G N 1.255 110.028 108.800 -0.046 0.000 2.634 134 G HA2 -0.495 3.465 3.960 -0.000 0.000 0.318 134 G HA3 -0.495 3.465 3.960 -0.000 0.000 0.318 134 G C 0.947 175.734 174.900 -0.189 0.000 1.207 134 G CA 1.058 46.074 45.100 -0.140 0.000 0.987 134 G HN 0.705 nan 8.290 nan 0.000 0.547 135 E N 0.139 120.115 120.200 -0.375 0.000 2.171 135 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 135 E C 2.184 178.577 176.600 -0.345 0.000 0.997 135 E CA 1.833 57.957 56.400 -0.460 0.000 0.810 135 E CB -0.221 29.017 29.700 -0.769 0.000 0.738 135 E HN 0.567 nan 8.360 nan 0.000 0.467 136 F N -0.655 119.295 119.950 -0.001 0.000 2.765 136 F HA 0.124 4.650 4.527 -0.000 0.000 0.302 136 F C 1.431 177.241 175.800 0.018 0.000 1.111 136 F CA 0.158 58.163 58.000 0.008 0.000 1.359 136 F CB 0.733 39.692 39.000 -0.069 0.000 1.097 136 F HN 0.020 nan 8.300 nan 0.000 0.577 137 S N -1.304 114.472 115.700 0.127 0.000 3.031 137 S HA 0.362 4.832 4.470 -0.000 0.000 0.253 137 S C 0.755 175.382 174.600 0.045 0.000 0.996 137 S CA -0.206 58.045 58.200 0.086 0.000 1.098 137 S CB -0.504 62.739 63.200 0.073 0.000 1.042 137 S HN 0.144 nan 8.310 nan 0.000 0.593 138 G N 1.599 110.418 108.800 0.031 0.000 2.479 138 G HA2 0.510 4.469 3.960 -0.000 0.000 0.275 138 G HA3 0.510 4.469 3.960 -0.000 0.000 0.275 138 G C -0.656 174.256 174.900 0.019 0.000 1.421 138 G CA -0.203 44.904 45.100 0.012 0.000 1.059 138 G HN 0.800 nan 8.290 nan 0.000 0.535 139 L N -1.759 119.476 121.223 0.020 0.000 2.482 139 L HA 0.616 4.956 4.340 -0.000 0.000 0.263 139 L C -0.921 175.983 176.870 0.057 0.000 0.957 139 L CA -0.475 54.383 54.840 0.029 0.000 0.836 139 L CB 2.304 44.371 42.059 0.013 0.000 1.324 139 L HN 0.625 nan 8.230 nan 0.000 0.406 140 E N 2.378 122.617 120.200 0.066 0.000 2.266 140 E HA 0.568 4.918 4.350 -0.000 0.000 0.268 140 E C -1.763 174.929 176.600 0.154 0.000 0.879 140 E CA -0.759 55.694 56.400 0.089 0.000 0.762 140 E CB 2.084 31.795 29.700 0.019 0.000 1.199 140 E HN 0.811 nan 8.360 nan 0.000 0.422 141 H N -0.648 118.412 119.070 -0.017 0.000 2.996 141 H HA 0.458 5.014 4.556 -0.000 0.000 0.368 141 H C -1.333 173.986 175.328 -0.014 0.000 1.185 141 H CA -1.022 55.017 56.048 -0.015 0.000 1.160 141 H CB 1.630 31.386 29.762 -0.011 0.000 1.820 141 H HN 0.325 nan 8.280 nan 0.000 0.547 142 E N 2.280 122.432 120.200 -0.081 0.000 2.183 142 E HA 0.267 4.617 4.350 -0.000 0.000 0.250 142 E C -0.492 176.082 176.600 -0.042 0.000 0.901 142 E CA -0.366 55.958 56.400 -0.128 0.000 0.741 142 E CB 1.133 30.795 29.700 -0.063 0.000 1.182 142 E HN 0.670 nan 8.360 nan 0.000 0.425 143 S N 2.220 117.882 115.700 -0.063 0.000 2.475 143 S HA 0.059 4.529 4.470 -0.000 0.000 0.224 143 S C 0.340 174.951 174.600 0.020 0.000 1.042 143 S CA 0.104 58.346 58.200 0.069 0.000 0.935 143 S CB 0.776 64.109 63.200 0.222 0.000 0.801 143 S HN 0.506 nan 8.310 nan 0.000 0.509 144 V N 1.750 121.653 119.914 -0.019 0.000 2.555 144 V HA 0.642 4.761 4.120 -0.000 0.000 0.302 144 V C -3.222 172.855 176.094 -0.029 0.000 1.038 144 V CA -2.739 59.552 62.300 -0.015 0.000 0.887 144 V CB 1.344 33.158 31.823 -0.014 0.000 0.991 144 V HN -0.084 nan 8.190 nan 0.000 0.434 145 P HA 0.327 nan 4.420 nan 0.000 0.264 145 P C 0.880 178.163 177.300 -0.028 0.000 1.193 145 P CA 1.730 64.816 63.100 -0.022 0.000 0.763 145 P CB 0.774 32.465 31.700 -0.014 0.000 0.810 146 G N 1.284 110.064 108.800 -0.032 0.000 2.143 146 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.249 146 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.249 146 G C -0.140 174.734 174.900 -0.043 0.000 0.981 146 G CA -0.135 44.946 45.100 -0.033 0.000 0.665 146 G HN 0.539 nan 8.290 nan 0.000 0.528 147 V N 0.731 120.609 119.914 -0.060 0.000 2.447 147 V HA 0.567 4.686 4.120 -0.000 0.000 0.292 147 V C 0.150 176.169 176.094 -0.124 0.000 1.021 147 V CA -0.820 61.432 62.300 -0.079 0.000 0.850 147 V CB 1.907 33.685 31.823 -0.075 0.000 1.005 147 V HN 0.261 nan 8.190 nan 0.000 0.426 148 V N 4.327 124.173 119.914 -0.114 0.000 2.427 148 V HA 0.483 4.603 4.120 -0.000 0.000 0.286 148 V C 0.010 176.013 176.094 -0.153 0.000 1.034 148 V CA -0.419 61.794 62.300 -0.144 0.000 0.893 148 V CB 1.766 33.534 31.823 -0.092 0.000 0.982 148 V HN 0.920 nan 8.190 nan 0.000 0.452 149 E N 2.526 122.587 120.200 -0.231 0.000 2.210 149 E HA 0.548 4.898 4.350 -0.000 0.000 0.266 149 E C -1.062 175.525 176.600 -0.022 0.000 0.883 149 E CA -0.377 55.939 56.400 -0.140 0.000 0.761 149 E CB 1.726 31.308 29.700 -0.195 0.000 1.156 149 E HN 0.681 nan 8.360 nan 0.000 0.412 150 S N 3.664 119.368 115.700 0.006 0.000 2.475 150 S HA 0.489 4.959 4.470 -0.000 0.000 0.298 150 S C -0.601 174.022 174.600 0.039 0.000 1.119 150 S CA -0.648 57.567 58.200 0.024 0.000 1.085 150 S CB 0.647 63.843 63.200 -0.008 0.000 1.028 150 S HN 0.414 nan 8.310 nan 0.000 0.489 151 L N 3.627 124.876 121.223 0.044 0.000 2.345 151 L HA 0.502 4.842 4.340 -0.000 0.000 0.274 151 L C -0.269 176.607 176.870 0.009 0.000 0.999 151 L CA -0.397 54.461 54.840 0.029 0.000 0.849 151 L CB 1.054 43.133 42.059 0.034 0.000 1.220 151 L HN 0.404 nan 8.230 nan 0.000 0.422 152 K N 2.412 122.810 120.400 -0.003 0.000 2.267 152 K HA 0.766 5.086 4.320 -0.000 0.000 0.246 152 K C -0.765 175.830 176.600 -0.009 0.000 0.954 152 K CA -0.837 55.441 56.287 -0.016 0.000 0.824 152 K CB 3.155 35.628 32.500 -0.044 0.000 1.167 152 K HN 0.345 nan 8.250 nan 0.000 0.431 153 V N -0.680 119.230 119.914 -0.007 0.000 2.715 153 V HA 0.721 4.841 4.120 -0.000 0.000 0.310 153 V C -0.829 175.268 176.094 0.006 0.000 1.054 153 V CA -0.988 61.314 62.300 0.004 0.000 0.928 153 V CB 1.616 33.446 31.823 0.012 0.000 1.007 153 V HN 0.849 nan 8.190 nan 0.000 0.437 154 M N 4.925 124.537 119.600 0.020 0.000 2.197 154 M HA 0.735 5.214 4.480 -0.000 0.000 0.301 154 M C -0.452 175.879 176.300 0.052 0.000 0.987 154 M CA 0.109 55.434 55.300 0.042 0.000 0.921 154 M CB 1.762 34.394 32.600 0.053 0.000 1.569 154 M HN 1.206 nan 8.290 nan 0.000 0.431 155 T N 1.353 115.941 114.554 0.057 0.000 2.908 155 T HA 0.502 4.852 4.350 -0.000 0.000 0.290 155 T C 0.732 175.461 174.700 0.048 0.000 1.034 155 T CA -0.744 61.382 62.100 0.044 0.000 1.010 155 T CB 1.681 70.567 68.868 0.029 0.000 1.068 155 T HN 0.951 nan 8.240 nan 0.000 0.481 156 R N 1.024 121.544 120.500 0.035 0.000 2.075 156 R HA 0.048 4.388 4.340 -0.000 0.000 0.232 156 R C -1.189 175.120 176.300 0.016 0.000 1.126 156 R CA 1.134 57.250 56.100 0.027 0.000 0.963 156 R CB -1.893 28.419 30.300 0.020 0.000 0.858 156 R HN 0.448 nan 8.270 nan 0.000 0.435 157 P HA -0.066 nan 4.420 nan 0.000 0.216 157 P C 0.638 177.922 177.300 -0.026 0.000 1.153 157 P CA 1.336 64.431 63.100 -0.009 0.000 0.848 157 P CB 0.034 31.727 31.700 -0.012 0.000 0.787 158 K N -0.941 119.452 120.400 -0.013 0.000 2.097 158 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 158 K C 2.241 178.853 176.600 0.021 0.000 1.049 158 K CA 1.875 58.151 56.287 -0.019 0.000 0.933 158 K CB -1.242 31.268 32.500 0.018 0.000 0.717 158 K HN 0.156 nan 8.250 nan 0.000 0.442 159 T N -0.599 113.988 114.554 0.056 0.000 2.951 159 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 159 T C 1.518 176.213 174.700 -0.008 0.000 1.073 159 T CA 1.046 63.181 62.100 0.060 0.000 1.134 159 T CB -0.099 68.830 68.868 0.102 0.000 0.884 159 T HN 0.221 nan 8.240 nan 0.000 0.479 160 E N 0.426 120.626 120.200 0.000 0.000 2.077 160 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 160 E C 2.655 179.281 176.600 0.043 0.000 0.989 160 E CA 0.824 57.236 56.400 0.020 0.000 0.800 160 E CB -0.117 29.595 29.700 0.021 0.000 0.746 160 E HN 0.437 nan 8.360 nan 0.000 0.452 161 R N 0.339 120.835 120.500 -0.008 0.000 2.080 161 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 161 R C 2.412 178.790 176.300 0.131 0.000 1.137 161 R CA 1.228 57.305 56.100 -0.039 0.000 0.943 161 R CB -0.356 29.729 30.300 -0.359 0.000 0.846 161 R HN 0.143 nan 8.270 nan 0.000 0.431 162 I N 0.698 121.344 120.570 0.126 0.000 2.315 162 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 162 I C 2.128 178.346 176.117 0.168 0.000 1.117 162 I CA 1.173 62.608 61.300 0.224 0.000 1.404 162 I CB -0.455 37.671 38.000 0.209 0.000 1.071 162 I HN 0.151 nan 8.210 nan 0.000 0.419 163 A N 0.655 123.515 122.820 0.066 0.000 1.859 163 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 163 A C 2.466 180.133 177.584 0.138 0.000 1.198 163 A CA 2.087 54.143 52.037 0.031 0.000 0.629 163 A CB -0.745 18.303 19.000 0.080 0.000 0.830 163 A HN 0.439 nan 8.150 nan 0.000 0.446 164 R N -2.065 118.570 120.500 0.224 0.000 2.096 164 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 164 R C 2.027 178.430 176.300 0.173 0.000 1.127 164 R CA 1.503 57.752 56.100 0.248 0.000 0.968 164 R CB -0.544 29.917 30.300 0.269 0.000 0.861 164 R HN 0.612 nan 8.270 nan 0.000 0.440 165 F N 1.564 121.584 119.950 0.116 0.000 2.102 165 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 165 F C 2.368 178.185 175.800 0.029 0.000 1.105 165 F CA 1.588 59.653 58.000 0.108 0.000 1.239 165 F CB -0.318 38.784 39.000 0.170 0.000 0.991 165 F HN -0.013 nan 8.300 nan 0.000 0.474 166 A N -0.092 122.765 122.820 0.061 0.000 1.877 166 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 166 A C 2.046 179.481 177.584 -0.250 0.000 1.186 166 A CA 1.738 53.697 52.037 -0.130 0.000 0.620 166 A CB -1.453 17.396 19.000 -0.252 0.000 0.822 166 A HN 0.422 nan 8.150 nan 0.000 0.443 167 F N 0.618 120.415 119.950 -0.254 0.000 2.186 167 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 167 F C 2.029 177.569 175.800 -0.434 0.000 1.090 167 F CA 1.355 59.038 58.000 -0.530 0.000 1.307 167 F CB -0.484 37.728 39.000 -1.312 0.000 1.019 167 F HN 0.195 nan 8.300 nan 0.000 0.489 168 D N -0.697 119.611 120.400 -0.152 0.000 2.218 168 D HA -0.200 4.440 4.640 -0.000 0.000 0.204 168 D C 2.071 178.317 176.300 -0.088 0.000 0.976 168 D CA 1.027 55.000 54.000 -0.045 0.000 0.853 168 D CB -0.432 40.347 40.800 -0.036 0.000 0.939 168 D HN 0.253 nan 8.370 nan 0.000 0.481 169 F N 1.208 120.985 119.950 -0.288 0.000 2.179 169 F HA 0.063 4.589 4.527 -0.000 0.000 0.292 169 F C 2.266 178.070 175.800 0.007 0.000 1.089 169 F CA 0.994 58.878 58.000 -0.193 0.000 1.295 169 F CB -0.144 38.670 39.000 -0.310 0.000 1.041 169 F HN -0.090 nan 8.300 nan 0.000 0.487 170 A N 0.325 123.274 122.820 0.215 0.000 1.892 170 A HA -0.301 4.018 4.320 -0.000 0.000 0.218 170 A C 2.132 179.759 177.584 0.072 0.000 1.188 170 A CA 2.250 54.385 52.037 0.164 0.000 0.631 170 A CB -0.891 18.204 19.000 0.158 0.000 0.822 170 A HN 0.371 nan 8.150 nan 0.000 0.447 171 K N -0.173 120.255 120.400 0.047 0.000 2.009 171 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 171 K C 2.159 178.699 176.600 -0.100 0.000 1.049 171 K CA 2.101 58.400 56.287 0.021 0.000 0.929 171 K CB -0.221 32.325 32.500 0.076 0.000 0.714 171 K HN 0.465 nan 8.250 nan 0.000 0.440 172 K N -1.026 119.228 120.400 -0.243 0.000 2.147 172 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 172 K C 0.712 176.920 176.600 -0.653 0.000 1.049 172 K CA 1.411 57.396 56.287 -0.503 0.000 0.936 172 K CB 0.074 32.125 32.500 -0.749 0.000 0.722 172 K HN 0.264 nan 8.250 nan 0.000 0.446 173 Y N 0.666 120.825 120.300 -0.234 0.000 2.658 173 Y HA 0.234 4.784 4.550 -0.000 0.000 0.276 173 Y C -0.219 175.636 175.900 -0.074 0.000 1.167 173 Y CA -0.624 57.362 58.100 -0.189 0.000 1.230 173 Y CB 0.306 38.582 38.460 -0.307 0.000 1.144 173 Y HN 0.058 nan 8.280 nan 0.000 0.529 174 N N 1.423 120.139 118.700 0.026 0.000 2.725 174 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 174 N C -0.487 175.075 175.510 0.087 0.000 1.031 174 N CA 0.554 53.633 53.050 0.049 0.000 0.720 174 N CB -0.539 37.971 38.487 0.037 0.000 0.930 174 N HN 0.296 nan 8.380 nan 0.000 0.543 175 R N 0.543 121.110 120.500 0.112 0.000 2.500 175 R HA 0.319 4.659 4.340 -0.000 0.000 0.277 175 R C 1.359 177.732 176.300 0.122 0.000 1.026 175 R CA -0.102 56.076 56.100 0.131 0.000 1.058 175 R CB 0.761 31.164 30.300 0.172 0.000 1.078 175 R HN 0.134 nan 8.270 nan 0.000 0.509 176 K N -0.585 119.887 120.400 0.119 0.000 2.380 176 K HA 0.322 4.642 4.320 -0.000 0.000 0.198 176 K C -0.396 176.281 176.600 0.129 0.000 1.070 176 K CA 0.216 56.571 56.287 0.112 0.000 1.040 176 K CB 0.965 33.517 32.500 0.088 0.000 0.903 176 K HN 0.306 nan 8.250 nan 0.000 0.549 177 S N 0.579 116.363 115.700 0.139 0.000 2.557 177 S HA 0.455 4.925 4.470 -0.000 0.000 0.291 177 S C -1.186 173.506 174.600 0.152 0.000 1.116 177 S CA -0.678 57.612 58.200 0.150 0.000 0.992 177 S CB 2.128 65.413 63.200 0.141 0.000 1.028 177 S HN -0.166 nan 8.310 nan 0.000 0.484 178 V N 3.548 123.558 119.914 0.159 0.000 2.444 178 V HA 0.508 4.628 4.120 -0.000 0.000 0.294 178 V C -0.341 175.816 176.094 0.106 0.000 1.022 178 V CA -0.500 61.846 62.300 0.076 0.000 0.850 178 V CB 1.908 33.679 31.823 -0.086 0.000 0.992 178 V HN 0.904 nan 8.190 nan 0.000 0.426 179 T N 4.391 119.007 114.554 0.104 0.000 2.779 179 T HA 0.655 5.004 4.350 -0.000 0.000 0.280 179 T C 0.155 174.925 174.700 0.117 0.000 0.987 179 T CA -0.279 61.904 62.100 0.138 0.000 0.966 179 T CB 1.581 70.564 68.868 0.192 0.000 0.933 179 T HN 0.851 nan 8.240 nan 0.000 0.442 180 A N 3.282 126.204 122.820 0.170 0.000 2.362 180 A HA 0.616 4.935 4.320 -0.000 0.000 0.276 180 A C -0.019 177.757 177.584 0.321 0.000 1.153 180 A CA -0.491 51.713 52.037 0.278 0.000 0.813 180 A CB 0.213 19.387 19.000 0.289 0.000 1.081 180 A HN 0.698 nan 8.150 nan 0.000 0.507 181 V N 4.723 124.805 119.914 0.280 0.000 2.398 181 V HA 0.594 4.714 4.120 -0.000 0.000 0.286 181 V C -0.104 176.077 176.094 0.145 0.000 1.026 181 V CA -0.196 62.150 62.300 0.077 0.000 0.868 181 V CB 0.803 32.609 31.823 -0.028 0.000 0.982 181 V HN 1.226 nan 8.190 nan 0.000 0.443 182 H N 2.136 121.230 119.070 0.039 0.000 2.933 182 H HA 0.635 5.191 4.556 -0.000 0.000 0.310 182 H C -0.759 174.521 175.328 -0.079 0.000 1.351 182 H CA -1.171 54.916 56.048 0.065 0.000 1.137 182 H CB 1.743 31.621 29.762 0.193 0.000 1.853 182 H HN 0.283 nan 8.280 nan 0.000 0.539 183 K N 0.133 120.631 120.400 0.164 0.000 3.205 183 K HA 0.529 4.849 4.320 -0.000 0.000 0.202 183 K C 0.284 177.016 176.600 0.220 0.000 1.160 183 K CA 0.079 56.401 56.287 0.058 0.000 0.995 183 K CB 0.172 32.659 32.500 -0.022 0.000 1.041 183 K HN 0.653 nan 8.250 nan 0.000 0.507 184 A N 0.887 123.987 122.820 0.468 0.000 2.168 184 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 184 A C 1.615 179.283 177.584 0.139 0.000 1.152 184 A CA 1.205 53.377 52.037 0.226 0.000 0.716 184 A CB -0.387 18.643 19.000 0.050 0.000 0.794 184 A HN 0.672 nan 8.150 nan 0.000 0.465 185 N N 0.540 119.320 118.700 0.134 0.000 2.244 185 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 185 N C 1.325 176.866 175.510 0.052 0.000 1.016 185 N CA 1.889 54.984 53.050 0.075 0.000 0.866 185 N CB -0.374 38.144 38.487 0.050 0.000 0.980 185 N HN 0.565 nan 8.380 nan 0.000 0.430 186 I N -0.476 120.125 120.570 0.052 0.000 3.136 186 I HA 0.117 4.287 4.170 -0.000 0.000 0.262 186 I C 0.493 176.637 176.117 0.047 0.000 1.132 186 I CA 0.165 61.488 61.300 0.039 0.000 1.450 186 I CB 0.005 38.022 38.000 0.028 0.000 1.315 186 I HN -0.075 nan 8.210 nan 0.000 0.460 187 M N 2.641 122.279 119.600 0.063 0.000 3.436 187 M HA 0.137 4.617 4.480 -0.000 0.000 0.240 187 M C 0.899 177.239 176.300 0.066 0.000 1.469 187 M CA 0.449 55.788 55.300 0.064 0.000 1.622 187 M CB -0.600 32.048 32.600 0.079 0.000 1.098 187 M HN 0.164 nan 8.290 nan 0.000 0.568 188 K N -0.089 120.342 120.400 0.051 0.000 2.209 188 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 188 K C 1.564 178.188 176.600 0.040 0.000 1.048 188 K CA 0.936 57.250 56.287 0.045 0.000 0.940 188 K CB 0.150 32.671 32.500 0.036 0.000 0.729 188 K HN 0.278 nan 8.250 nan 0.000 0.451 189 L N 0.253 121.499 121.223 0.040 0.000 2.062 189 L HA 0.045 4.385 4.340 -0.000 0.000 0.202 189 L C 2.338 179.237 176.870 0.048 0.000 1.079 189 L CA 1.809 56.672 54.840 0.037 0.000 0.755 189 L CB -1.048 41.029 42.059 0.031 0.000 0.913 189 L HN 0.168 nan 8.230 nan 0.000 0.445 190 G N -1.481 107.352 108.800 0.054 0.000 2.394 190 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.214 190 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.214 190 G C 1.092 176.054 174.900 0.103 0.000 1.176 190 G CA 0.812 45.952 45.100 0.066 0.000 0.786 190 G HN 0.358 nan 8.290 nan 0.000 0.533 191 D N 0.178 120.643 120.400 0.108 0.000 2.323 191 D HA 0.085 4.724 4.640 -0.000 0.000 0.209 191 D C 2.541 178.903 176.300 0.104 0.000 0.973 191 D CA 0.809 54.904 54.000 0.158 0.000 0.874 191 D CB -0.274 40.645 40.800 0.198 0.000 0.930 191 D HN 0.272 nan 8.370 nan 0.000 0.521 192 G N 0.837 109.670 108.800 0.054 0.000 2.421 192 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 192 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 192 G C 1.555 176.467 174.900 0.019 0.000 1.171 192 G CA 0.464 45.565 45.100 0.001 0.000 0.775 192 G HN 0.259 nan 8.290 nan 0.000 0.543 193 L N -0.339 120.920 121.223 0.059 0.000 2.013 193 L HA -0.016 4.324 4.340 -0.000 0.000 0.212 193 L C 2.465 179.380 176.870 0.075 0.000 1.073 193 L CA 1.887 56.764 54.840 0.062 0.000 0.753 193 L CB -0.606 41.499 42.059 0.077 0.000 0.890 193 L HN 0.231 nan 8.230 nan 0.000 0.432 194 F N 0.258 120.205 119.950 -0.005 0.000 2.075 194 F HA -0.219 4.308 4.527 -0.000 0.000 0.297 194 F C 2.823 178.619 175.800 -0.007 0.000 1.113 194 F CA 2.125 60.134 58.000 0.014 0.000 1.218 194 F CB -0.408 38.621 39.000 0.049 0.000 0.984 194 F HN 0.070 nan 8.300 nan 0.000 0.472 195 R N 0.446 120.982 120.500 0.059 0.000 2.096 195 R HA -0.224 4.116 4.340 -0.000 0.000 0.240 195 R C 2.007 178.258 176.300 -0.082 0.000 1.139 195 R CA 2.106 58.146 56.100 -0.101 0.000 0.952 195 R CB -0.588 29.458 30.300 -0.424 0.000 0.854 195 R HN 0.310 nan 8.270 nan 0.000 0.436 196 N N 0.793 119.455 118.700 -0.063 0.000 2.058 196 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 196 N C 1.959 177.449 175.510 -0.033 0.000 1.037 196 N CA 1.657 54.687 53.050 -0.033 0.000 0.848 196 N CB -0.384 38.092 38.487 -0.018 0.000 1.021 196 N HN 0.294 nan 8.380 nan 0.000 0.422 197 I N 1.124 121.658 120.570 -0.060 0.000 2.208 197 I HA -0.231 3.938 4.170 -0.000 0.000 0.245 197 I C 1.855 177.946 176.117 -0.044 0.000 1.097 197 I CA 0.773 62.039 61.300 -0.056 0.000 1.363 197 I CB -0.196 37.757 38.000 -0.080 0.000 1.051 197 I HN 0.077 nan 8.210 nan 0.000 0.413 198 I N 0.754 121.250 120.570 -0.123 0.000 2.226 198 I HA -0.241 3.928 4.170 -0.000 0.000 0.245 198 I C 2.884 179.095 176.117 0.157 0.000 1.100 198 I CA 2.273 63.563 61.300 -0.015 0.000 1.374 198 I CB -1.759 36.147 38.000 -0.157 0.000 1.057 198 I HN 0.412 nan 8.210 nan 0.000 0.413 199 T N -1.458 113.145 114.554 0.082 0.000 2.857 199 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 199 T C 1.659 176.396 174.700 0.061 0.000 1.048 199 T CA 1.028 63.187 62.100 0.100 0.000 1.139 199 T CB -0.337 68.573 68.868 0.070 0.000 0.874 199 T HN 0.381 nan 8.240 nan 0.000 0.455 200 E N 1.053 121.275 120.200 0.037 0.000 2.047 200 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 200 E C 2.224 178.829 176.600 0.009 0.000 0.987 200 E CA 1.261 57.671 56.400 0.017 0.000 0.799 200 E CB -0.285 29.422 29.700 0.011 0.000 0.752 200 E HN 0.494 nan 8.360 nan 0.000 0.449 201 I N 1.107 121.702 120.570 0.042 0.000 2.567 201 I HA -0.172 3.998 4.170 -0.000 0.000 0.257 201 I C 2.378 178.431 176.117 -0.107 0.000 1.184 201 I CA 0.956 62.285 61.300 0.048 0.000 1.451 201 I CB -0.567 37.533 38.000 0.168 0.000 1.089 201 I HN 0.190 nan 8.210 nan 0.000 0.441 202 G N 0.311 108.993 108.800 -0.197 0.000 2.404 202 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 202 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 202 G C 1.558 176.337 174.900 -0.201 0.000 1.174 202 G CA 0.299 45.123 45.100 -0.460 0.000 0.780 202 G HN 0.377 nan 8.290 nan 0.000 0.537 203 Q N -0.007 119.743 119.800 -0.084 0.000 2.123 203 Q HA 0.049 4.389 4.340 -0.000 0.000 0.199 203 Q C 2.555 178.516 176.000 -0.066 0.000 0.966 203 Q CA 1.047 56.819 55.803 -0.052 0.000 0.845 203 Q CB -0.006 28.720 28.738 -0.019 0.000 0.907 203 Q HN 0.390 nan 8.270 nan 0.000 0.439 204 K N 0.437 120.795 120.400 -0.070 0.000 2.137 204 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 204 K C 1.515 178.035 176.600 -0.134 0.000 1.052 204 K CA 1.068 57.308 56.287 -0.079 0.000 0.961 204 K CB 0.241 32.707 32.500 -0.055 0.000 0.741 204 K HN 0.195 nan 8.250 nan 0.000 0.452 205 E N -0.894 119.197 120.200 -0.181 0.000 2.447 205 E HA 0.043 4.393 4.350 -0.000 0.000 0.204 205 E C -0.466 175.722 176.600 -0.686 0.000 0.977 205 E CA 0.206 56.369 56.400 -0.395 0.000 0.950 205 E CB 0.590 30.054 29.700 -0.394 0.000 0.975 205 E HN 0.215 nan 8.360 nan 0.000 0.496 206 Y N -0.138 120.004 120.300 -0.263 0.000 2.513 206 Y HA 0.244 4.795 4.550 0.000 0.000 0.341 206 Y C -2.231 173.550 175.900 -0.198 0.000 1.075 206 Y CA -1.893 56.051 58.100 -0.259 0.000 1.190 206 Y CB 1.196 39.386 38.460 -0.449 0.000 1.111 206 Y HN 0.029 nan 8.280 nan 0.000 0.644 207 P HA -0.046 nan 4.420 nan 0.000 0.220 207 P C 0.790 178.097 177.300 0.011 0.000 1.152 207 P CA 1.240 64.325 63.100 -0.026 0.000 0.812 207 P CB 0.537 32.214 31.700 -0.039 0.000 0.792 208 D N -0.607 119.809 120.400 0.026 0.000 2.378 208 D HA -0.002 4.638 4.640 -0.000 0.000 0.222 208 D C 0.687 177.032 176.300 0.075 0.000 0.980 208 D CA 0.754 54.781 54.000 0.045 0.000 0.907 208 D CB -0.173 40.654 40.800 0.044 0.000 0.899 208 D HN 0.266 nan 8.370 nan 0.000 0.527 209 I N 1.021 121.648 120.570 0.095 0.000 2.404 209 I HA 0.110 4.280 4.170 -0.000 0.000 0.293 209 I C -0.288 175.912 176.117 0.137 0.000 0.992 209 I CA -0.954 60.430 61.300 0.140 0.000 1.149 209 I CB 1.761 39.895 38.000 0.224 0.000 1.315 209 I HN -0.392 nan 8.210 nan 0.000 0.446 210 D N 5.735 126.220 120.400 0.143 0.000 2.343 210 D HA 0.242 4.882 4.640 -0.000 0.000 0.255 210 D C -0.320 176.094 176.300 0.189 0.000 1.187 210 D CA 0.148 54.229 54.000 0.135 0.000 0.875 210 D CB 1.186 42.052 40.800 0.111 0.000 1.136 210 D HN 0.028 nan 8.370 nan 0.000 0.469 211 V N 1.802 121.827 119.914 0.184 0.000 2.713 211 V HA 0.748 4.868 4.120 -0.000 0.000 0.307 211 V C 0.412 176.606 176.094 0.166 0.000 1.052 211 V CA -0.605 61.830 62.300 0.226 0.000 0.967 211 V CB 1.573 33.536 31.823 0.234 0.000 1.019 211 V HN 0.732 nan 8.190 nan 0.000 0.459 212 S N 1.667 117.470 115.700 0.171 0.000 2.636 212 S HA 0.781 5.251 4.470 -0.000 0.000 0.268 212 S C -0.942 173.766 174.600 0.180 0.000 1.159 212 S CA -0.882 57.411 58.200 0.156 0.000 0.815 212 S CB 1.882 65.172 63.200 0.150 0.000 1.130 212 S HN 0.664 nan 8.310 nan 0.000 0.471 213 S N 0.145 115.959 115.700 0.190 0.000 2.569 213 S HA 0.839 5.309 4.470 -0.000 0.000 0.280 213 S C -1.312 173.403 174.600 0.191 0.000 1.111 213 S CA -0.734 57.620 58.200 0.256 0.000 0.887 213 S CB 1.566 64.971 63.200 0.341 0.000 1.095 213 S HN 0.859 nan 8.310 nan 0.000 0.476 214 I N 1.737 122.363 120.570 0.093 0.000 2.710 214 I HA 0.430 4.599 4.170 -0.000 0.000 0.290 214 I C -1.551 174.353 176.117 -0.355 0.000 1.318 214 I CA -0.902 60.374 61.300 -0.040 0.000 1.045 214 I CB 1.060 39.096 38.000 0.060 0.000 1.307 214 I HN 0.663 nan 8.210 nan 0.000 0.424 215 I N 7.172 127.548 120.570 -0.325 0.000 2.692 215 I HA 0.009 4.179 4.170 -0.000 0.000 0.284 215 I C 1.268 177.186 176.117 -0.332 0.000 1.159 215 I CA 0.265 61.317 61.300 -0.413 0.000 1.423 215 I CB 1.391 39.270 38.000 -0.202 0.000 1.380 215 I HN 0.502 nan 8.210 nan 0.000 0.580 216 V N 5.354 125.015 119.914 -0.421 0.000 2.407 216 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 216 V C 1.872 177.791 176.094 -0.291 0.000 1.055 216 V CA 2.624 64.668 62.300 -0.427 0.000 1.049 216 V CB -0.575 30.773 31.823 -0.792 0.000 0.662 216 V HN 1.049 nan 8.190 nan 0.000 0.455 217 D N -0.422 119.832 120.400 -0.243 0.000 2.097 217 D HA -0.259 4.381 4.640 -0.000 0.000 0.195 217 D C 2.053 178.290 176.300 -0.104 0.000 0.989 217 D CA 1.908 55.816 54.000 -0.154 0.000 0.827 217 D CB -1.145 39.583 40.800 -0.121 0.000 0.966 217 D HN 0.593 nan 8.370 nan 0.000 0.456 218 N N 0.553 119.198 118.700 -0.092 0.000 2.223 218 N HA -0.165 4.574 4.740 -0.000 0.000 0.185 218 N C 1.769 177.274 175.510 -0.009 0.000 1.016 218 N CA 1.251 54.277 53.050 -0.040 0.000 0.863 218 N CB -0.070 38.401 38.487 -0.026 0.000 0.983 218 N HN 0.271 nan 8.380 nan 0.000 0.429 219 A N 0.206 122.989 122.820 -0.061 0.000 1.930 219 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 219 A C 2.441 179.976 177.584 -0.082 0.000 1.175 219 A CA 1.272 53.268 52.037 -0.068 0.000 0.627 219 A CB -0.516 18.349 19.000 -0.225 0.000 0.815 219 A HN 0.338 nan 8.150 nan 0.000 0.443 220 S N -0.664 114.975 115.700 -0.101 0.000 2.348 220 S HA -0.218 4.252 4.470 -0.000 0.000 0.221 220 S C 2.069 176.650 174.600 -0.033 0.000 1.033 220 S CA 1.740 59.890 58.200 -0.084 0.000 1.010 220 S CB -0.426 62.721 63.200 -0.089 0.000 0.891 220 S HN 0.648 nan 8.310 nan 0.000 0.442 221 M N 0.931 120.520 119.600 -0.018 0.000 2.082 221 M HA -0.234 4.246 4.480 -0.000 0.000 0.258 221 M C 2.229 178.552 176.300 0.039 0.000 1.069 221 M CA 1.718 57.020 55.300 0.003 0.000 1.102 221 M CB -0.218 32.382 32.600 -0.000 0.000 1.336 221 M HN 0.168 nan 8.290 nan 0.000 0.404 222 Q N -0.040 119.815 119.800 0.091 0.000 2.170 222 Q HA -0.038 4.302 4.340 -0.000 0.000 0.203 222 Q C 1.839 177.985 176.000 0.242 0.000 0.976 222 Q CA 2.038 57.941 55.803 0.168 0.000 0.858 222 Q CB -0.375 28.547 28.738 0.308 0.000 0.907 222 Q HN 0.660 nan 8.270 nan 0.000 0.433 223 A N -0.634 122.314 122.820 0.213 0.000 1.968 223 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 223 A C 1.999 179.606 177.584 0.038 0.000 1.169 223 A CA 1.429 53.558 52.037 0.154 0.000 0.638 223 A CB -0.533 18.448 19.000 -0.032 0.000 0.812 223 A HN 0.326 nan 8.150 nan 0.000 0.446 224 V N -3.581 116.339 119.914 0.010 0.000 3.052 224 V HA 0.299 4.419 4.120 -0.000 0.000 0.254 224 V C 2.190 178.281 176.094 -0.004 0.000 1.100 224 V CA 1.352 63.643 62.300 -0.015 0.000 1.112 224 V CB -0.598 31.211 31.823 -0.024 0.000 0.738 224 V HN 0.411 nan 8.190 nan 0.000 0.469 225 A N 0.890 123.717 122.820 0.012 0.000 1.901 225 A HA 0.284 4.604 4.320 -0.000 0.000 0.210 225 A C 1.490 179.083 177.584 0.014 0.000 1.208 225 A CA 0.712 52.755 52.037 0.011 0.000 0.644 225 A CB 0.059 19.066 19.000 0.012 0.000 0.863 225 A HN 0.604 nan 8.150 nan 0.000 0.454 226 K N -0.523 119.884 120.400 0.012 0.000 3.098 226 K HA 0.257 4.576 4.320 -0.000 0.000 0.170 226 K C -2.590 173.982 176.600 -0.048 0.000 1.106 226 K CA -1.396 54.890 56.287 -0.001 0.000 0.864 226 K CB 1.481 33.968 32.500 -0.023 0.000 1.047 226 K HN 0.055 nan 8.250 nan 0.000 0.609 227 P HA -0.144 nan 4.420 nan 0.000 0.223 227 P C 0.470 177.706 177.300 -0.107 0.000 1.144 227 P CA 1.198 64.266 63.100 -0.052 0.000 0.783 227 P CB 0.095 31.677 31.700 -0.196 0.000 0.771 228 H N -0.649 118.409 119.070 -0.020 0.000 2.502 228 H HA -0.048 4.508 4.556 -0.000 0.000 0.283 228 H C 2.197 177.476 175.328 -0.082 0.000 1.015 228 H CA 0.890 56.926 56.048 -0.020 0.000 1.298 228 H CB -0.352 29.398 29.762 -0.019 0.000 1.411 228 H HN 0.310 nan 8.280 nan 0.000 0.556 229 Q N 0.597 120.311 119.800 -0.143 0.000 2.364 229 Q HA -0.085 4.255 4.340 -0.000 0.000 0.209 229 Q C -0.319 175.480 176.000 -0.335 0.000 0.977 229 Q CA 0.711 56.328 55.803 -0.310 0.000 0.885 229 Q CB 0.004 28.432 28.738 -0.516 0.000 0.941 229 Q HN 0.353 nan 8.270 nan 0.000 0.464 230 F N 0.217 120.197 119.950 0.050 0.000 2.399 230 F HA 0.295 4.821 4.527 -0.000 0.000 0.328 230 F C 0.814 176.653 175.800 0.066 0.000 1.084 230 F CA -0.945 57.084 58.000 0.047 0.000 1.053 230 F CB 1.426 40.440 39.000 0.023 0.000 1.209 230 F HN -0.074 nan 8.300 nan 0.000 0.502 231 D N 0.082 120.662 120.400 0.299 0.000 3.054 231 D HA 0.153 4.793 4.640 -0.000 0.000 0.209 231 D C -0.844 175.569 176.300 0.187 0.000 1.527 231 D CA 0.634 54.758 54.000 0.207 0.000 1.427 231 D CB 0.536 41.439 40.800 0.170 0.000 1.059 231 D HN 0.085 nan 8.370 nan 0.000 0.243 232 V N 2.930 122.940 119.914 0.160 0.000 2.357 232 V HA 0.414 4.534 4.120 -0.000 0.000 0.284 232 V C -0.102 176.035 176.094 0.072 0.000 1.018 232 V CA -0.582 61.788 62.300 0.116 0.000 0.841 232 V CB 1.444 33.330 31.823 0.104 0.000 0.991 232 V HN 0.164 nan 8.190 nan 0.000 0.437 233 L N 5.664 126.912 121.223 0.042 0.000 2.307 233 L HA 0.653 4.993 4.340 -0.000 0.000 0.282 233 L C -0.591 176.293 176.870 0.023 0.000 1.051 233 L CA -0.697 54.144 54.840 0.001 0.000 0.804 233 L CB 1.788 43.800 42.059 -0.079 0.000 1.197 233 L HN 0.360 nan 8.230 nan 0.000 0.431 234 V N 1.320 121.270 119.914 0.059 0.000 2.487 234 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 234 V C 0.037 176.288 176.094 0.261 0.000 1.028 234 V CA -0.485 61.891 62.300 0.126 0.000 0.860 234 V CB 1.614 33.489 31.823 0.088 0.000 0.991 234 V HN 0.907 nan 8.190 nan 0.000 0.427 235 T N 3.020 117.699 114.554 0.209 0.000 2.900 235 T HA 0.697 5.047 4.350 -0.000 0.000 0.303 235 T C -3.139 171.500 174.700 -0.103 0.000 1.142 235 T CA -2.302 59.841 62.100 0.072 0.000 1.007 235 T CB 2.578 71.480 68.868 0.056 0.000 1.156 235 T HN 0.355 nan 8.240 nan 0.000 0.490 236 P HA 0.087 nan 4.420 nan 0.000 0.271 236 P C 1.300 178.408 177.300 -0.319 0.000 1.238 236 P CA -0.102 62.705 63.100 -0.488 0.000 0.794 236 P CB 0.353 31.607 31.700 -0.743 0.000 0.959 237 S N 1.364 116.912 115.700 -0.254 0.000 2.372 237 S HA -0.270 4.200 4.470 -0.000 0.000 0.227 237 S C 1.726 176.110 174.600 -0.359 0.000 1.044 237 S CA 1.887 59.952 58.200 -0.224 0.000 1.050 237 S CB -1.368 61.600 63.200 -0.386 0.000 0.901 237 S HN 0.499 nan 8.310 nan 0.000 0.447 238 M N -0.147 119.120 119.600 -0.554 0.000 2.296 238 M HA 0.026 4.506 4.480 -0.000 0.000 0.265 238 M C 1.072 177.166 176.300 -0.343 0.000 1.064 238 M CA 1.538 56.520 55.300 -0.530 0.000 1.109 238 M CB -1.592 30.637 32.600 -0.619 0.000 1.396 238 M HN 0.378 nan 8.290 nan 0.000 0.430 239 Y N 0.553 120.773 120.300 -0.134 0.000 2.458 239 Y HA 0.510 5.060 4.550 -0.000 0.000 0.256 239 Y C 2.463 178.310 175.900 -0.089 0.000 1.159 239 Y CA -0.235 57.796 58.100 -0.114 0.000 1.261 239 Y CB -1.189 37.191 38.460 -0.134 0.000 1.119 239 Y HN 0.260 nan 8.280 nan 0.000 0.524 240 G N -0.624 108.187 108.800 0.018 0.000 2.408 240 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.215 240 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.215 240 G C 1.779 176.703 174.900 0.041 0.000 1.156 240 G CA 1.322 46.441 45.100 0.030 0.000 0.793 240 G HN 0.276 nan 8.290 nan 0.000 0.535 241 T N 1.033 115.607 114.554 0.034 0.000 2.777 241 T HA -0.016 4.334 4.350 -0.000 0.000 0.266 241 T C 2.408 177.123 174.700 0.025 0.000 1.040 241 T CA 0.825 62.950 62.100 0.042 0.000 1.141 241 T CB -0.159 68.733 68.868 0.040 0.000 0.868 241 T HN 0.219 nan 8.240 nan 0.000 0.444 242 I N 0.668 121.249 120.570 0.018 0.000 2.142 242 I HA -0.138 4.032 4.170 -0.000 0.000 0.240 242 I C 2.238 178.326 176.117 -0.048 0.000 1.078 242 I CA 1.195 62.491 61.300 -0.007 0.000 1.343 242 I CB -0.322 37.679 38.000 0.001 0.000 1.046 242 I HN 0.205 nan 8.210 nan 0.000 0.405 243 L N 0.292 121.483 121.223 -0.054 0.000 2.079 243 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 243 L C 2.620 179.385 176.870 -0.174 0.000 1.081 243 L CA 1.587 56.354 54.840 -0.121 0.000 0.752 243 L CB -1.212 40.779 42.059 -0.113 0.000 0.896 243 L HN 0.367 nan 8.230 nan 0.000 0.433 244 G N -0.463 108.300 108.800 -0.062 0.000 2.422 244 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 244 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 244 G C 1.426 176.264 174.900 -0.102 0.000 1.140 244 G CA 0.480 45.585 45.100 0.008 0.000 0.775 244 G HN 0.324 nan 8.290 nan 0.000 0.545 245 N N 0.362 119.020 118.700 -0.069 0.000 2.300 245 N HA 0.038 4.778 4.740 -0.000 0.000 0.179 245 N C 2.227 177.660 175.510 -0.129 0.000 1.016 245 N CA 0.378 53.392 53.050 -0.059 0.000 0.876 245 N CB 0.039 38.516 38.487 -0.016 0.000 0.979 245 N HN 0.321 nan 8.380 nan 0.000 0.432 246 I N 0.856 121.320 120.570 -0.177 0.000 2.179 246 I HA -0.169 4.000 4.170 -0.000 0.000 0.242 246 I C 2.494 178.430 176.117 -0.302 0.000 1.088 246 I CA 1.191 62.376 61.300 -0.192 0.000 1.357 246 I CB -0.611 37.282 38.000 -0.178 0.000 1.051 246 I HN 0.110 nan 8.210 nan 0.000 0.409 247 G N 0.556 109.011 108.800 -0.576 0.000 2.476 247 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 247 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 247 G C 1.843 176.396 174.900 -0.579 0.000 1.164 247 G CA 0.967 45.453 45.100 -1.025 0.000 0.768 247 G HN 0.505 nan 8.290 nan 0.000 0.560 248 A N 1.144 123.792 122.820 -0.286 0.000 1.873 248 A HA 0.296 4.616 4.320 -0.000 0.000 0.215 248 A C 2.862 180.448 177.584 0.004 0.000 1.186 248 A CA 2.297 54.375 52.037 0.070 0.000 0.616 248 A CB -0.913 18.161 19.000 0.122 0.000 0.823 248 A HN 0.861 nan 8.150 nan 0.000 0.442 249 A N -0.477 122.314 122.820 -0.050 0.000 1.883 249 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 249 A C 1.974 179.537 177.584 -0.035 0.000 1.186 249 A CA 1.849 53.863 52.037 -0.039 0.000 0.624 249 A CB -0.649 18.322 19.000 -0.049 0.000 0.822 249 A HN 0.402 nan 8.150 nan 0.000 0.444 250 L N -0.336 120.848 121.223 -0.066 0.000 2.129 250 L HA -0.163 4.176 4.340 -0.000 0.000 0.212 250 L C 2.141 179.007 176.870 -0.006 0.000 1.087 250 L CA 2.017 56.826 54.840 -0.051 0.000 0.757 250 L CB -0.764 41.240 42.059 -0.092 0.000 0.896 250 L HN 0.721 nan 8.230 nan 0.000 0.434 251 I N -4.863 115.723 120.570 0.027 0.000 3.976 251 I HA 0.505 4.675 4.170 -0.000 0.000 0.337 251 I C 1.169 177.317 176.117 0.051 0.000 1.359 251 I CA 0.500 61.838 61.300 0.063 0.000 1.098 251 I CB 0.087 38.162 38.000 0.125 0.000 1.027 251 I HN 0.163 nan 8.210 nan 0.000 0.394 252 G N 0.449 109.266 108.800 0.028 0.000 2.138 252 G HA2 0.193 4.153 3.960 -0.000 0.000 0.193 252 G HA3 0.193 4.153 3.960 -0.000 0.000 0.193 252 G C 0.504 175.404 174.900 0.001 0.000 0.998 252 G CA -0.279 44.829 45.100 0.013 0.000 0.668 252 G HN 1.532 nan 8.290 nan 0.000 0.516 253 G N -1.328 107.477 108.800 0.008 0.000 2.555 253 G HA2 0.353 4.313 3.960 -0.000 0.000 0.686 253 G HA3 0.353 4.313 3.960 -0.000 0.000 0.686 253 G C -1.194 173.693 174.900 -0.022 0.000 1.275 253 G CA 0.151 45.244 45.100 -0.012 0.000 0.871 253 G HN 0.508 nan 8.290 nan 0.000 0.603 254 P HA 0.002 nan 4.420 nan 0.000 0.219 254 P C 1.921 179.054 177.300 -0.278 0.000 1.146 254 P CA 1.862 64.892 63.100 -0.116 0.000 0.808 254 P CB -0.049 31.566 31.700 -0.142 0.000 0.779 255 G N -0.853 107.764 108.800 -0.305 0.000 2.625 255 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.214 255 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.214 255 G C 1.052 175.889 174.900 -0.105 0.000 1.132 255 G CA 0.287 45.204 45.100 -0.304 0.000 0.782 255 G HN 0.286 nan 8.290 nan 0.000 0.538 256 L N 0.288 121.479 121.223 -0.053 0.000 2.858 256 L HA 0.277 4.617 4.340 -0.000 0.000 0.251 256 L C -0.228 176.657 176.870 0.026 0.000 1.149 256 L CA -0.179 54.670 54.840 0.015 0.000 0.955 256 L CB 1.178 43.261 42.059 0.041 0.000 1.289 256 L HN -0.128 nan 8.230 nan 0.000 0.542 257 V N 1.239 121.149 119.914 -0.006 0.000 2.318 257 V HA 0.504 4.624 4.120 -0.000 0.000 0.271 257 V C 0.735 176.776 176.094 -0.088 0.000 1.030 257 V CA -0.677 61.579 62.300 -0.074 0.000 0.844 257 V CB 0.972 32.754 31.823 -0.070 0.000 1.015 257 V HN 0.227 nan 8.190 nan 0.000 0.460 258 A N 4.055 126.821 122.820 -0.089 0.000 2.366 258 A HA 0.824 5.144 4.320 -0.000 0.000 0.249 258 A C 0.631 178.163 177.584 -0.086 0.000 1.084 258 A CA 0.452 52.464 52.037 -0.041 0.000 0.794 258 A CB 0.600 19.604 19.000 0.007 0.000 1.034 258 A HN 1.170 nan 8.150 nan 0.000 0.491 259 G N -1.557 107.233 108.800 -0.016 0.000 2.698 259 G HA2 0.782 4.742 3.960 -0.000 0.000 0.293 259 G HA3 0.782 4.742 3.960 -0.000 0.000 0.293 259 G C -0.977 173.908 174.900 -0.025 0.000 1.437 259 G CA 0.180 45.249 45.100 -0.051 0.000 0.852 259 G HN 1.872 nan 8.290 nan 0.000 0.499 260 A N 0.663 123.398 122.820 -0.142 0.000 2.606 260 A HA 0.850 5.169 4.320 -0.000 0.000 0.293 260 A C -1.370 175.875 177.584 -0.566 0.000 1.082 260 A CA -0.896 50.857 52.037 -0.474 0.000 0.685 260 A CB 1.782 20.495 19.000 -0.479 0.000 1.284 260 A HN 0.584 nan 8.150 nan 0.000 0.408 261 N N 0.410 118.562 118.700 -0.914 0.000 2.352 261 N HA 0.651 5.390 4.740 -0.000 0.000 0.291 261 N C -1.945 173.024 175.510 -0.901 0.000 1.040 261 N CA 0.067 52.707 53.050 -0.683 0.000 0.864 261 N CB 1.688 39.895 38.487 -0.468 0.000 1.440 261 N HN 0.467 nan 8.380 nan 0.000 0.483 262 F N 0.078 119.739 119.950 -0.483 0.000 2.532 262 F HA 0.643 5.170 4.527 -0.000 0.000 0.321 262 F C 1.062 176.534 175.800 -0.547 0.000 1.089 262 F CA -0.593 57.151 58.000 -0.427 0.000 0.926 262 F CB 2.138 40.969 39.000 -0.283 0.000 1.168 262 F HN 0.381 nan 8.300 nan 0.000 0.459 263 G N 1.230 109.977 108.800 -0.088 0.000 3.016 263 G HA2 0.355 4.315 3.960 -0.000 0.000 0.270 263 G HA3 0.355 4.315 3.960 -0.000 0.000 0.270 263 G C 0.350 175.351 174.900 0.168 0.000 1.352 263 G CA -0.753 44.339 45.100 -0.013 0.000 1.060 263 G HN 0.649 nan 8.290 nan 0.000 0.538 264 R N -0.950 119.725 120.500 0.292 0.000 2.073 264 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 264 R C 1.071 177.409 176.300 0.063 0.000 1.134 264 R CA 2.047 58.276 56.100 0.214 0.000 0.952 264 R CB -0.054 30.355 30.300 0.182 0.000 0.850 264 R HN 0.486 nan 8.270 nan 0.000 0.433 265 D N -1.649 118.676 120.400 -0.125 0.000 2.389 265 D HA 0.054 4.694 4.640 -0.000 0.000 0.206 265 D C -0.424 175.533 176.300 -0.571 0.000 1.055 265 D CA 0.522 54.249 54.000 -0.455 0.000 0.856 265 D CB 0.491 40.798 40.800 -0.822 0.000 0.957 265 D HN 0.158 nan 8.370 nan 0.000 0.509 266 Y N -0.006 120.347 120.300 0.088 0.000 2.570 266 Y HA 0.628 5.178 4.550 -0.000 0.000 0.345 266 Y C -0.205 175.668 175.900 -0.044 0.000 1.014 266 Y CA -1.400 56.719 58.100 0.031 0.000 1.063 266 Y CB 2.086 40.536 38.460 -0.016 0.000 1.272 266 Y HN -0.247 nan 8.280 nan 0.000 0.477 267 A N 1.209 124.049 122.820 0.034 0.000 2.427 267 A HA 0.794 5.114 4.320 -0.000 0.000 0.298 267 A C -1.970 175.389 177.584 -0.375 0.000 1.036 267 A CA -0.669 51.141 52.037 -0.379 0.000 0.701 267 A CB 1.258 19.941 19.000 -0.529 0.000 1.250 267 A HN 0.482 nan 8.150 nan 0.000 0.412 268 V N 2.811 122.351 119.914 -0.624 0.000 2.443 268 V HA 0.475 4.595 4.120 -0.000 0.000 0.293 268 V C -1.130 174.601 176.094 -0.605 0.000 1.021 268 V CA -0.268 61.793 62.300 -0.398 0.000 0.848 268 V CB 1.055 32.724 31.823 -0.257 0.000 0.998 268 V HN 0.738 nan 8.190 nan 0.000 0.424 269 F N 3.638 123.464 119.950 -0.207 0.000 2.399 269 F HA 0.729 5.256 4.527 -0.000 0.000 0.334 269 F C 0.460 176.182 175.800 -0.130 0.000 1.097 269 F CA -0.246 57.648 58.000 -0.177 0.000 1.076 269 F CB 1.520 40.448 39.000 -0.119 0.000 1.162 269 F HN 0.671 nan 8.300 nan 0.000 0.495 270 E N 2.408 122.624 120.200 0.027 0.000 2.389 270 E HA 0.373 4.723 4.350 -0.000 0.000 0.281 270 E C -3.295 173.296 176.600 -0.015 0.000 1.072 270 E CA -2.418 53.970 56.400 -0.021 0.000 0.845 270 E CB 1.733 31.391 29.700 -0.069 0.000 1.239 270 E HN 0.094 nan 8.360 nan 0.000 0.434 271 P HA 0.032 nan 4.420 nan 0.000 0.263 271 P C 0.668 177.974 177.300 0.011 0.000 1.175 271 P CA 0.698 63.826 63.100 0.047 0.000 0.761 271 P CB 0.656 32.458 31.700 0.169 0.000 0.794 272 G N 1.504 110.285 108.800 -0.031 0.000 2.744 272 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.211 272 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.211 272 G C 1.126 176.025 174.900 -0.001 0.000 1.143 272 G CA 0.269 45.326 45.100 -0.072 0.000 0.788 272 G HN 0.463 nan 8.290 nan 0.000 0.534 273 S N -0.647 115.082 115.700 0.048 0.000 2.559 273 S HA 0.236 4.706 4.470 -0.000 0.000 0.226 273 S C 1.160 175.809 174.600 0.082 0.000 1.000 273 S CA -0.444 57.811 58.200 0.091 0.000 0.948 273 S CB 0.336 63.602 63.200 0.110 0.000 0.870 273 S HN 0.292 nan 8.310 nan 0.000 0.497 274 R N 1.197 121.747 120.500 0.083 0.000 3.875 274 R HA -0.170 4.170 4.340 -0.000 0.000 0.321 274 R C -0.314 176.055 176.300 0.115 0.000 1.196 274 R CA 0.762 56.895 56.100 0.055 0.000 0.868 274 R CB -3.092 27.218 30.300 0.016 0.000 1.333 274 R HN 0.613 nan 8.270 nan 0.000 0.522 275 H N -2.050 117.020 119.070 0.000 0.000 2.713 275 H HA -0.218 4.338 4.556 -0.000 0.000 0.311 275 H C 1.550 176.939 175.328 0.102 0.000 1.175 275 H CA 0.529 56.617 56.048 0.067 0.000 1.143 275 H CB -1.417 28.439 29.762 0.158 0.000 1.434 275 H HN 0.334 nan 8.280 nan 0.000 0.418 276 V N -1.629 118.362 119.914 0.128 0.000 2.242 276 V HA -0.290 3.830 4.120 -0.000 0.000 0.257 276 V C 1.694 177.856 176.094 0.113 0.000 1.073 276 V CA 2.201 64.564 62.300 0.105 0.000 1.058 276 V CB -0.838 31.024 31.823 0.065 0.000 0.664 276 V HN 0.520 nan 8.190 nan 0.000 0.451 282 G N 0.732 109.501 108.800 -0.051 0.000 2.313 282 G HA2 0.215 4.175 3.960 -0.000 0.000 0.296 282 G HA3 0.215 4.175 3.960 -0.000 0.000 0.296 282 G C -1.895 172.979 174.900 -0.043 0.000 1.356 282 G CA -0.713 44.363 45.100 -0.039 0.000 0.833 282 G HN 0.246 nan 8.290 nan 0.000 0.552 283 Q N 0.848 120.628 119.800 -0.034 0.000 2.288 283 Q HA 0.303 4.643 4.340 -0.000 0.000 0.254 283 Q C 0.964 176.947 176.000 -0.027 0.000 0.932 283 Q CA -0.158 55.625 55.803 -0.034 0.000 0.902 283 Q CB 0.877 29.599 28.738 -0.027 0.000 1.203 283 Q HN 0.841 nan 8.270 nan 0.000 0.415 284 N N 0.838 119.520 118.700 -0.029 0.000 2.727 284 N HA -0.225 4.514 4.740 -0.000 0.000 0.249 284 N C 0.244 175.748 175.510 -0.011 0.000 1.048 284 N CA 0.551 53.590 53.050 -0.017 0.000 0.714 284 N CB -0.358 38.125 38.487 -0.007 0.000 0.959 284 N HN 0.449 nan 8.380 nan 0.000 0.544 285 V N -3.623 116.278 119.914 -0.022 0.000 3.604 285 V HA 0.567 4.687 4.120 -0.000 0.000 0.277 285 V C 0.957 177.035 176.094 -0.027 0.000 1.399 285 V CA 0.612 62.899 62.300 -0.023 0.000 1.034 285 V CB 0.514 32.320 31.823 -0.028 0.000 0.824 285 V HN 0.386 nan 8.190 nan 0.000 0.439 286 A N 1.965 124.772 122.820 -0.021 0.000 2.425 286 A HA 0.420 4.740 4.320 -0.000 0.000 0.249 286 A C 0.299 177.890 177.584 0.012 0.000 1.084 286 A CA 0.022 52.060 52.037 0.002 0.000 0.781 286 A CB -0.106 18.899 19.000 0.009 0.000 1.019 286 A HN 0.447 nan 8.150 nan 0.000 0.490 287 N N 1.914 120.623 118.700 0.016 0.000 2.420 287 N HA 0.241 4.981 4.740 -0.000 0.000 0.262 287 N C -1.961 173.608 175.510 0.099 0.000 1.144 287 N CA -1.876 51.160 53.050 -0.023 0.000 0.952 287 N CB 1.029 39.463 38.487 -0.089 0.000 1.081 287 N HN 0.261 nan 8.380 nan 0.000 0.480 288 P HA 0.092 nan 4.420 nan 0.000 0.249 288 P C 0.845 178.246 177.300 0.168 0.000 1.229 288 P CA 0.336 63.525 63.100 0.149 0.000 0.788 288 P CB 0.332 32.133 31.700 0.168 0.000 1.072 289 T N 0.321 114.987 114.554 0.186 0.000 2.652 289 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 289 T C 1.946 176.708 174.700 0.102 0.000 1.039 289 T CA 2.018 64.220 62.100 0.171 0.000 1.153 289 T CB -0.848 68.100 68.868 0.134 0.000 0.863 289 T HN 0.103 nan 8.240 nan 0.000 0.428 290 A N 1.185 124.066 122.820 0.102 0.000 1.908 290 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 290 A C 2.261 179.894 177.584 0.081 0.000 1.181 290 A CA 2.120 54.212 52.037 0.092 0.000 0.627 290 A CB -0.702 18.376 19.000 0.129 0.000 0.818 290 A HN 0.418 nan 8.150 nan 0.000 0.445 291 M N -0.078 119.572 119.600 0.083 0.000 2.132 291 M HA -0.006 4.474 4.480 -0.000 0.000 0.263 291 M C 1.807 178.101 176.300 -0.010 0.000 1.065 291 M CA 1.493 56.797 55.300 0.008 0.000 1.122 291 M CB -0.587 31.984 32.600 -0.048 0.000 1.365 291 M HN 0.421 nan 8.290 nan 0.000 0.411 292 I N -0.908 119.671 120.570 0.015 0.000 2.202 292 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 292 I C 2.113 178.250 176.117 0.034 0.000 1.091 292 I CA 1.061 62.370 61.300 0.015 0.000 1.368 292 I CB -0.555 37.464 38.000 0.032 0.000 1.058 292 I HN 0.262 nan 8.210 nan 0.000 0.410 293 L N -0.008 121.235 121.223 0.032 0.000 2.083 293 L HA -0.195 4.144 4.340 -0.000 0.000 0.209 293 L C 2.667 179.566 176.870 0.049 0.000 1.083 293 L CA 1.197 56.058 54.840 0.034 0.000 0.752 293 L CB -0.594 41.486 42.059 0.034 0.000 0.899 293 L HN 0.205 nan 8.230 nan 0.000 0.433 294 S N -0.929 114.803 115.700 0.052 0.000 2.382 294 S HA -0.182 4.287 4.470 -0.000 0.000 0.228 294 S C 2.205 176.821 174.600 0.027 0.000 1.027 294 S CA 1.457 59.709 58.200 0.087 0.000 0.991 294 S CB -0.119 63.137 63.200 0.094 0.000 0.823 294 S HN 0.345 nan 8.310 nan 0.000 0.469 295 S N 1.049 116.754 115.700 0.008 0.000 2.400 295 S HA -0.143 4.327 4.470 -0.000 0.000 0.232 295 S C 2.226 176.859 174.600 0.054 0.000 1.025 295 S CA 1.901 60.109 58.200 0.013 0.000 0.993 295 S CB -0.525 62.688 63.200 0.023 0.000 0.808 295 S HN 0.837 nan 8.310 nan 0.000 0.478 296 T N -0.106 114.479 114.554 0.052 0.000 2.978 296 T HA 0.144 4.494 4.350 -0.000 0.000 0.262 296 T C 1.855 176.546 174.700 -0.016 0.000 1.063 296 T CA 0.644 62.771 62.100 0.044 0.000 1.140 296 T CB -0.552 68.353 68.868 0.061 0.000 0.886 296 T HN 0.349 nan 8.240 nan 0.000 0.470 297 L N 0.232 121.444 121.223 -0.019 0.000 2.043 297 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 297 L C 2.986 179.648 176.870 -0.348 0.000 1.075 297 L CA 2.123 56.971 54.840 0.013 0.000 0.752 297 L CB -0.637 41.570 42.059 0.247 0.000 0.891 297 L HN 0.350 nan 8.230 nan 0.000 0.432 298 M N -0.246 118.795 119.600 -0.931 0.000 2.117 298 M HA -0.223 4.256 4.480 -0.000 0.000 0.262 298 M C 2.305 178.355 176.300 -0.416 0.000 1.065 298 M CA 1.751 56.285 55.300 -1.277 0.000 1.114 298 M CB -0.013 31.963 32.600 -1.040 0.000 1.361 298 M HN 0.197 nan 8.290 nan 0.000 0.408 299 L N 0.427 121.525 121.223 -0.210 0.000 1.989 299 L HA -0.303 4.037 4.340 -0.000 0.000 0.211 299 L C 2.222 179.048 176.870 -0.075 0.000 1.071 299 L CA 1.360 56.122 54.840 -0.129 0.000 0.749 299 L CB -1.236 40.782 42.059 -0.069 0.000 0.890 299 L HN 0.363 nan 8.230 nan 0.000 0.431 300 N N -0.744 117.953 118.700 -0.005 0.000 2.037 300 N HA -0.280 4.460 4.740 -0.000 0.000 0.196 300 N C 1.843 177.406 175.510 0.089 0.000 1.034 300 N CA 1.530 54.619 53.050 0.066 0.000 0.861 300 N CB -0.672 37.901 38.487 0.143 0.000 1.039 300 N HN 0.413 nan 8.380 nan 0.000 0.427 301 H N 0.434 119.526 119.070 0.036 0.000 2.387 301 H HA 0.030 4.586 4.556 -0.000 0.000 0.299 301 H C 1.772 177.104 175.328 0.007 0.000 1.090 301 H CA 0.885 57.005 56.048 0.121 0.000 1.332 301 H CB 0.008 29.956 29.762 0.310 0.000 1.386 301 H HN 0.159 nan 8.280 nan 0.000 0.516 302 L N -0.547 120.633 121.223 -0.071 0.000 2.552 302 L HA 0.015 4.355 4.340 -0.000 0.000 0.227 302 L C 1.802 178.541 176.870 -0.220 0.000 1.146 302 L CA 0.711 55.365 54.840 -0.309 0.000 0.858 302 L CB 0.167 41.809 42.059 -0.696 0.000 0.969 302 L HN 0.553 nan 8.230 nan 0.000 0.451 303 G N -0.764 107.974 108.800 -0.104 0.000 2.175 303 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 303 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 303 G C 0.720 175.619 174.900 -0.001 0.000 0.982 303 G CA 0.399 45.479 45.100 -0.032 0.000 0.641 303 G HN 0.227 nan 8.290 nan 0.000 0.527 304 L N 0.100 121.308 121.223 -0.024 0.000 1.861 304 L HA 0.074 4.414 4.340 -0.000 0.000 0.236 304 L C 2.212 179.117 176.870 0.059 0.000 1.072 304 L CA 2.294 57.169 54.840 0.060 0.000 1.324 304 L CB -0.561 41.514 42.059 0.027 0.000 1.126 304 L HN 0.885 nan 8.230 nan 0.000 0.635 305 N N -1.969 116.771 118.700 0.067 0.000 2.967 305 N HA -0.254 4.486 4.740 -0.000 0.000 0.212 305 N C 0.673 176.195 175.510 0.019 0.000 0.884 305 N CA 1.537 54.612 53.050 0.041 0.000 1.030 305 N CB -1.376 37.130 38.487 0.032 0.000 1.018 305 N HN 0.557 nan 8.380 nan 0.000 0.596 306 E N -0.321 119.869 120.200 -0.016 0.000 2.047 306 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 306 E C 1.410 177.940 176.600 -0.117 0.000 0.987 306 E CA 1.901 58.238 56.400 -0.104 0.000 0.799 306 E CB -0.538 29.035 29.700 -0.210 0.000 0.752 306 E HN 0.646 nan 8.360 nan 0.000 0.449 307 Y N 0.783 121.034 120.300 -0.082 0.000 2.256 307 Y HA -0.214 4.335 4.550 -0.000 0.000 0.288 307 Y C 2.361 178.202 175.900 -0.099 0.000 1.155 307 Y CA 0.972 59.002 58.100 -0.117 0.000 1.203 307 Y CB -0.380 37.962 38.460 -0.196 0.000 0.980 307 Y HN 0.088 nan 8.280 nan 0.000 0.530 308 A N -0.508 122.363 122.820 0.085 0.000 1.930 308 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 308 A C 2.240 179.853 177.584 0.048 0.000 1.175 308 A CA 2.013 54.082 52.037 0.053 0.000 0.627 308 A CB -1.085 17.942 19.000 0.045 0.000 0.815 308 A HN 0.397 nan 8.150 nan 0.000 0.443 309 T N -0.189 114.386 114.554 0.035 0.000 2.746 309 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 309 T C 2.071 176.790 174.700 0.031 0.000 1.039 309 T CA 1.589 63.711 62.100 0.036 0.000 1.142 309 T CB -0.207 68.671 68.868 0.017 0.000 0.866 309 T HN 0.513 nan 8.240 nan 0.000 0.444 310 R N 0.438 120.944 120.500 0.010 0.000 2.062 310 R HA 0.101 4.441 4.340 -0.000 0.000 0.231 310 R C 2.493 178.802 176.300 0.015 0.000 1.136 310 R CA 1.218 57.320 56.100 0.004 0.000 0.948 310 R CB -0.486 29.803 30.300 -0.018 0.000 0.845 310 R HN 0.354 nan 8.270 nan 0.000 0.430 311 I N 0.169 120.754 120.570 0.025 0.000 2.286 311 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 311 I C 2.530 178.642 176.117 -0.008 0.000 1.115 311 I CA 1.089 62.402 61.300 0.021 0.000 1.392 311 I CB -0.265 37.771 38.000 0.060 0.000 1.065 311 I HN 0.190 nan 8.210 nan 0.000 0.418 312 S N 0.538 116.244 115.700 0.010 0.000 2.368 312 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 312 S C 2.117 176.727 174.600 0.016 0.000 1.029 312 S CA 1.479 59.668 58.200 -0.018 0.000 0.988 312 S CB -0.085 63.166 63.200 0.085 0.000 0.838 312 S HN 0.325 nan 8.310 nan 0.000 0.462 313 K N 0.540 120.989 120.400 0.082 0.000 2.057 313 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 313 K C 2.222 178.858 176.600 0.060 0.000 1.050 313 K CA 1.075 57.431 56.287 0.114 0.000 0.935 313 K CB -0.493 32.050 32.500 0.072 0.000 0.715 313 K HN 0.359 nan 8.250 nan 0.000 0.439 314 A N 0.989 123.812 122.820 0.005 0.000 1.873 314 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 314 A C 2.258 179.804 177.584 -0.064 0.000 1.193 314 A CA 2.216 54.234 52.037 -0.032 0.000 0.629 314 A CB -1.123 17.846 19.000 -0.053 0.000 0.826 314 A HN 0.349 nan 8.150 nan 0.000 0.447 315 V N -2.166 117.679 119.914 -0.116 0.000 2.548 315 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 315 V C 2.150 178.223 176.094 -0.034 0.000 1.055 315 V CA 2.380 64.600 62.300 -0.133 0.000 1.065 315 V CB -1.164 30.571 31.823 -0.147 0.000 0.681 315 V HN 0.645 nan 8.190 nan 0.000 0.462 316 H N 0.480 119.590 119.070 0.066 0.000 2.389 316 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 316 H C 2.314 177.686 175.328 0.074 0.000 1.081 316 H CA 2.153 58.247 56.048 0.077 0.000 1.345 316 H CB -0.044 29.754 29.762 0.059 0.000 1.393 316 H HN 0.662 nan 8.280 nan 0.000 0.520 317 E N 0.150 120.450 120.200 0.166 0.000 2.047 317 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 317 E C 1.883 178.545 176.600 0.104 0.000 0.987 317 E CA 1.353 57.820 56.400 0.110 0.000 0.799 317 E CB 0.254 29.996 29.700 0.070 0.000 0.752 317 E HN 0.259 nan 8.360 nan 0.000 0.449 318 T N 1.284 115.888 114.554 0.083 0.000 2.720 318 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 318 T C 1.904 176.743 174.700 0.231 0.000 1.037 318 T CA 1.532 63.698 62.100 0.110 0.000 1.144 318 T CB -0.270 68.585 68.868 -0.022 0.000 0.864 318 T HN 0.379 nan 8.240 nan 0.000 0.444 319 I N 0.432 121.158 120.570 0.261 0.000 2.876 319 I HA 0.315 4.485 4.170 -0.000 0.000 0.264 319 I C 2.355 178.568 176.117 0.160 0.000 1.204 319 I CA 0.753 62.202 61.300 0.249 0.000 1.485 319 I CB -0.541 37.604 38.000 0.242 0.000 1.103 319 I HN 0.071 nan 8.210 nan 0.000 0.446 320 A N 0.828 123.736 122.820 0.147 0.000 1.902 320 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 320 A C 1.266 178.904 177.584 0.091 0.000 1.181 320 A CA 1.112 53.214 52.037 0.108 0.000 0.623 320 A CB -0.902 18.158 19.000 0.100 0.000 0.818 320 A HN 0.667 nan 8.150 nan 0.000 0.443 321 E N 0.010 120.270 120.200 0.100 0.000 2.105 321 E HA 0.384 4.734 4.350 -0.000 0.000 0.285 321 E C 0.885 177.544 176.600 0.099 0.000 1.055 321 E CA -0.003 56.451 56.400 0.090 0.000 0.843 321 E CB 0.824 30.581 29.700 0.096 0.000 1.067 321 E HN 0.333 nan 8.360 nan 0.000 0.398 322 G N 3.944 112.786 108.800 0.069 0.000 2.615 322 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.213 322 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.213 322 G C 0.318 175.246 174.900 0.047 0.000 1.135 322 G CA 0.295 45.428 45.100 0.055 0.000 0.772 322 G HN 0.175 nan 8.290 nan 0.000 0.542 323 K N 0.155 120.595 120.400 0.068 0.000 2.205 323 K HA 0.377 4.697 4.320 -0.000 0.000 0.279 323 K C 0.359 177.035 176.600 0.128 0.000 1.027 323 K CA -0.945 55.347 56.287 0.008 0.000 0.932 323 K CB 0.799 33.305 32.500 0.010 0.000 1.032 323 K HN 0.411 nan 8.250 nan 0.000 0.466 324 H N -1.751 117.375 119.070 0.093 0.000 3.641 324 H HA -0.154 4.402 4.556 -0.000 0.000 0.193 324 H C -0.195 175.262 175.328 0.215 0.000 1.013 324 H CA 1.324 57.459 56.048 0.146 0.000 1.212 324 H CB -1.467 28.390 29.762 0.158 0.000 1.089 324 H HN 0.594 nan 8.280 nan 0.000 0.339 325 T N 0.639 115.309 114.554 0.192 0.000 2.926 325 T HA 0.169 4.518 4.350 -0.000 0.000 0.307 325 T C 0.916 175.547 174.700 -0.115 0.000 1.059 325 T CA 0.820 62.923 62.100 0.005 0.000 1.122 325 T CB 1.092 69.960 68.868 -0.001 0.000 0.972 325 T HN 0.297 nan 8.240 nan 0.000 0.545 326 T N 1.157 115.513 114.554 -0.330 0.000 2.788 326 T HA 0.171 4.521 4.350 -0.000 0.000 0.287 326 T C 1.719 176.334 174.700 -0.142 0.000 1.007 326 T CA -0.569 61.393 62.100 -0.230 0.000 1.005 326 T CB 0.398 69.064 68.868 -0.337 0.000 1.012 326 T HN 0.702 nan 8.240 nan 0.000 0.530 327 R N 1.148 121.592 120.500 -0.093 0.000 2.235 327 R HA -0.023 4.316 4.340 -0.000 0.000 0.213 327 R C 1.157 177.420 176.300 -0.062 0.000 1.059 327 R CA 1.767 57.829 56.100 -0.064 0.000 0.997 327 R CB -0.319 29.955 30.300 -0.044 0.000 0.884 327 R HN 0.720 nan 8.270 nan 0.000 0.462 328 D N 1.900 122.254 120.400 -0.077 0.000 2.323 328 D HA -0.084 4.556 4.640 -0.000 0.000 0.209 328 D C 1.605 177.869 176.300 -0.061 0.000 0.973 328 D CA 0.566 54.527 54.000 -0.064 0.000 0.874 328 D CB -0.014 40.746 40.800 -0.067 0.000 0.930 328 D HN 0.629 nan 8.370 nan 0.000 0.521 329 I N -3.703 116.821 120.570 -0.077 0.000 3.816 329 I HA 0.557 4.726 4.170 -0.000 0.000 0.334 329 I C 1.044 177.136 176.117 -0.042 0.000 1.551 329 I CA -0.294 60.972 61.300 -0.057 0.000 1.153 329 I CB 0.596 38.556 38.000 -0.065 0.000 1.197 329 I HN 0.010 nan 8.210 nan 0.000 0.439 330 G N 0.760 109.535 108.800 -0.041 0.000 2.175 330 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 330 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 330 G C 0.528 175.410 174.900 -0.030 0.000 0.982 330 G CA -0.232 44.850 45.100 -0.029 0.000 0.641 330 G HN 0.799 nan 8.290 nan 0.000 0.527 331 G N -0.527 108.247 108.800 -0.043 0.000 2.509 331 G HA2 0.644 4.604 3.960 -0.000 0.000 0.269 331 G HA3 0.644 4.604 3.960 -0.000 0.000 0.269 331 G C 0.928 175.806 174.900 -0.037 0.000 1.416 331 G CA 0.927 46.004 45.100 -0.038 0.000 1.052 331 G HN 1.392 nan 8.290 nan 0.000 0.542 332 S N -1.844 113.837 115.700 -0.031 0.000 2.911 332 S HA 0.274 4.744 4.470 -0.000 0.000 0.261 332 S C 0.395 174.987 174.600 -0.012 0.000 1.021 332 S CA -0.185 58.000 58.200 -0.025 0.000 1.222 332 S CB 0.196 63.381 63.200 -0.024 0.000 1.171 332 S HN 0.446 nan 8.310 nan 0.000 0.669 333 S N 3.064 118.764 115.700 0.000 0.000 2.617 333 S HA 0.630 5.100 4.470 -0.000 0.000 0.269 333 S C 0.555 175.177 174.600 0.037 0.000 1.292 333 S CA -0.378 57.847 58.200 0.041 0.000 1.010 333 S CB 1.162 64.430 63.200 0.112 0.000 0.944 333 S HN 0.681 nan 8.310 nan 0.000 0.536 334 S N 0.173 115.908 115.700 0.058 0.000 2.645 334 S HA 0.204 4.674 4.470 -0.000 0.000 0.266 334 S C 1.539 176.189 174.600 0.084 0.000 1.258 334 S CA 0.007 58.236 58.200 0.047 0.000 0.990 334 S CB 0.664 63.888 63.200 0.041 0.000 0.967 334 S HN 0.854 nan 8.310 nan 0.000 0.556 335 T N -0.688 113.906 114.554 0.065 0.000 2.833 335 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 335 T C 1.702 176.486 174.700 0.139 0.000 1.054 335 T CA 2.040 64.207 62.100 0.111 0.000 1.135 335 T CB -1.368 67.538 68.868 0.064 0.000 0.869 335 T HN 0.643 nan 8.240 nan 0.000 0.466 336 T N 1.602 116.205 114.554 0.082 0.000 2.746 336 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 336 T C 1.671 176.419 174.700 0.079 0.000 1.039 336 T CA 1.605 63.741 62.100 0.060 0.000 1.142 336 T CB -0.628 68.261 68.868 0.034 0.000 0.866 336 T HN 0.495 nan 8.240 nan 0.000 0.444 337 D N 0.403 120.872 120.400 0.116 0.000 2.097 337 D HA -0.058 4.582 4.640 -0.000 0.000 0.195 337 D C 1.721 178.119 176.300 0.163 0.000 0.989 337 D CA 0.782 54.870 54.000 0.147 0.000 0.827 337 D CB -0.461 40.464 40.800 0.208 0.000 0.966 337 D HN 0.318 nan 8.370 nan 0.000 0.456 338 F N 1.869 121.846 119.950 0.046 0.000 2.102 338 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 338 F C 2.345 178.142 175.800 -0.004 0.000 1.105 338 F CA 1.432 59.453 58.000 0.035 0.000 1.239 338 F CB -0.701 38.322 39.000 0.037 0.000 0.991 338 F HN -0.128 nan 8.300 nan 0.000 0.474 339 T N 0.850 115.382 114.554 -0.036 0.000 2.684 339 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 339 T C 1.729 176.344 174.700 -0.141 0.000 1.036 339 T CA 1.689 63.711 62.100 -0.130 0.000 1.148 339 T CB -0.423 68.428 68.868 -0.028 0.000 0.863 339 T HN 0.246 nan 8.240 nan 0.000 0.436 340 N N 0.808 119.455 118.700 -0.088 0.000 2.244 340 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 340 N C 1.916 177.331 175.510 -0.159 0.000 1.016 340 N CA 0.641 53.635 53.050 -0.093 0.000 0.866 340 N CB -0.303 38.151 38.487 -0.054 0.000 0.980 340 N HN 0.309 nan 8.380 nan 0.000 0.430 341 E N 1.160 121.218 120.200 -0.236 0.000 2.077 341 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 341 E C 2.104 178.559 176.600 -0.241 0.000 0.989 341 E CA 0.482 56.691 56.400 -0.318 0.000 0.800 341 E CB -0.157 29.304 29.700 -0.399 0.000 0.746 341 E HN 0.370 nan 8.360 nan 0.000 0.452 342 I N 0.607 121.002 120.570 -0.291 0.000 2.179 342 I HA -0.281 3.888 4.170 -0.000 0.000 0.242 342 I C 2.452 178.483 176.117 -0.144 0.000 1.088 342 I CA 0.882 62.031 61.300 -0.252 0.000 1.357 342 I CB -0.249 37.541 38.000 -0.350 0.000 1.051 342 I HN 0.069 nan 8.210 nan 0.000 0.409 343 I N 0.811 121.309 120.570 -0.121 0.000 2.335 343 I HA -0.327 3.843 4.170 -0.000 0.000 0.251 343 I C 2.265 178.347 176.117 -0.059 0.000 1.129 343 I CA 1.566 62.828 61.300 -0.065 0.000 1.402 343 I CB -0.601 37.371 38.000 -0.046 0.000 1.069 343 I HN 0.363 nan 8.210 nan 0.000 0.424 344 N N 1.454 120.104 118.700 -0.083 0.000 2.142 344 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 344 N C 1.694 177.171 175.510 -0.055 0.000 1.023 344 N CA 1.434 54.442 53.050 -0.070 0.000 0.852 344 N CB 0.002 38.431 38.487 -0.097 0.000 0.998 344 N HN 0.226 nan 8.380 nan 0.000 0.424 345 K N -0.406 119.955 120.400 -0.065 0.000 2.362 345 K HA -0.056 4.264 4.320 -0.000 0.000 0.200 345 K C 1.284 177.865 176.600 -0.031 0.000 1.046 345 K CA 0.377 56.639 56.287 -0.042 0.000 0.952 345 K CB 0.042 32.516 32.500 -0.044 0.000 0.753 345 K HN 0.175 nan 8.250 nan 0.000 0.466 346 L N 1.537 122.740 121.223 -0.034 0.000 2.044 346 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 346 L C 2.538 179.400 176.870 -0.013 0.000 1.075 346 L CA 1.803 56.631 54.840 -0.019 0.000 0.747 346 L CB -1.084 40.967 42.059 -0.013 0.000 0.903 346 L HN 0.191 nan 8.230 nan 0.000 0.435 347 S N -1.823 113.869 115.700 -0.014 0.000 2.382 347 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 347 S C 1.896 176.490 174.600 -0.010 0.000 1.027 347 S CA 1.451 59.646 58.200 -0.009 0.000 0.991 347 S CB -1.168 62.027 63.200 -0.008 0.000 0.823 347 S HN 0.574 nan 8.310 nan 0.000 0.469 348 T N -0.734 113.812 114.554 -0.012 0.000 3.160 348 T HA 0.288 4.638 4.350 -0.000 0.000 0.257 348 T C 0.648 175.342 174.700 -0.010 0.000 1.147 348 T CA -0.035 62.059 62.100 -0.010 0.000 1.064 348 T CB -0.530 68.333 68.868 -0.009 0.000 0.949 348 T HN 0.331 nan 8.240 nan 0.000 0.526 349 M N 0.000 119.593 119.600 -0.012 0.000 2.572 349 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 349 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 349 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411