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 2gtx_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIKTPEDIEK MRVAGRLAAE VLEMIEPYVK PGVSTGELDR ICNDYIVNEQ DATA SEQUENCE HAVSACLGYH GYPKSVCISI NEVVCHGIPD DAKLLKDGDI VNIDVTVIKD DATA SEQUENCE GFHGDTSKMF IVGKPTIMGE RLCRITQESL YLALRMVKPG INLREIGAAI DATA SEQUENCE QKFVEAEGFS VVREYCGHGI GRGFHEEPQV LHYDSRETNV VLKPGMTFTI DATA SEQUENCE EPMVNAGKKE IRTMKDGWTV KTKDRSLSAQ YEHTIVVTDN GCEILTLRKD DATA SEQUENCE DTIPAIISHD E 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.650 174.600 0.084 0.000 1.055 4 S CA 0.000 58.246 58.200 0.076 0.000 1.107 4 S CB 0.000 63.253 63.200 0.088 0.000 0.593 5 I N 4.769 125.382 120.570 0.072 0.000 2.355 5 I HA 0.436 4.611 4.170 0.009 0.000 0.288 5 I C 0.142 176.300 176.117 0.068 0.000 0.999 5 I CA -0.778 60.561 61.300 0.065 0.000 1.163 5 I CB 1.536 39.565 38.000 0.047 0.000 1.316 5 I HN 0.562 nan 8.210 nan 0.000 0.454 6 K N 4.415 124.856 120.400 0.068 0.000 2.270 6 K HA 0.297 4.623 4.320 0.009 0.000 0.276 6 K C 0.571 177.189 176.600 0.029 0.000 1.023 6 K CA -0.285 56.042 56.287 0.066 0.000 0.955 6 K CB 1.134 33.666 32.500 0.054 0.000 0.975 6 K HN 0.722 nan 8.250 nan 0.000 0.471 7 T N -1.004 113.566 114.554 0.026 0.000 2.816 7 T HA 0.205 4.560 4.350 0.009 0.000 0.282 7 T C -1.794 172.888 174.700 -0.029 0.000 0.993 7 T CA -1.721 60.382 62.100 0.005 0.000 0.994 7 T CB 0.923 69.801 68.868 0.016 0.000 1.025 7 T HN 0.151 nan 8.240 nan 0.000 0.529 8 P HA -0.051 nan 4.420 nan 0.000 0.219 8 P C 1.161 178.416 177.300 -0.074 0.000 1.146 8 P CA 0.917 63.988 63.100 -0.049 0.000 0.808 8 P CB 0.066 31.745 31.700 -0.034 0.000 0.779 9 E N -0.522 119.640 120.200 -0.064 0.000 2.047 9 E HA -0.159 4.196 4.350 0.009 0.000 0.191 9 E C 1.754 178.245 176.600 -0.181 0.000 0.987 9 E CA 1.216 57.566 56.400 -0.083 0.000 0.799 9 E CB -0.941 28.739 29.700 -0.034 0.000 0.752 9 E HN 0.283 nan 8.360 nan 0.000 0.449 10 D N 0.256 120.542 120.400 -0.190 0.000 2.117 10 D HA -0.137 4.508 4.640 0.009 0.000 0.197 10 D C 2.044 178.019 176.300 -0.542 0.000 0.987 10 D CA 0.882 54.609 54.000 -0.454 0.000 0.829 10 D CB -0.224 40.508 40.800 -0.114 0.000 0.961 10 D HN 0.214 nan 8.370 nan 0.000 0.460 11 I N 0.802 121.215 120.570 -0.262 0.000 2.286 11 I HA -0.243 3.933 4.170 0.009 0.000 0.248 11 I C 2.425 178.418 176.117 -0.207 0.000 1.115 11 I CA 0.924 62.104 61.300 -0.200 0.000 1.392 11 I CB -0.120 37.812 38.000 -0.113 0.000 1.065 11 I HN -0.101 nan 8.210 nan 0.000 0.418 12 E N 1.741 121.825 120.200 -0.193 0.000 2.077 12 E HA -0.206 4.149 4.350 0.009 0.000 0.193 12 E C 2.017 178.506 176.600 -0.184 0.000 0.989 12 E CA 1.589 57.898 56.400 -0.151 0.000 0.800 12 E CB -0.065 29.566 29.700 -0.114 0.000 0.746 12 E HN 0.315 nan 8.360 nan 0.000 0.452 13 K N -0.509 119.708 120.400 -0.304 0.000 2.148 13 K HA -0.038 4.287 4.320 0.009 0.000 0.204 13 K C 2.182 178.628 176.600 -0.257 0.000 1.050 13 K CA 1.381 57.483 56.287 -0.309 0.000 0.942 13 K CB -0.128 32.066 32.500 -0.510 0.000 0.724 13 K HN 0.251 nan 8.250 nan 0.000 0.446 14 M N 0.008 119.414 119.600 -0.324 0.000 2.349 14 M HA -0.057 4.428 4.480 0.009 0.000 0.266 14 M C 1.966 178.228 176.300 -0.064 0.000 1.076 14 M CA 1.154 56.378 55.300 -0.127 0.000 1.126 14 M CB -0.030 32.507 32.600 -0.104 0.000 1.392 14 M HN 0.070 nan 8.290 nan 0.000 0.440 15 R N -0.180 120.266 120.500 -0.089 0.000 2.081 15 R HA -0.093 4.253 4.340 0.009 0.000 0.235 15 R C 2.159 178.440 176.300 -0.032 0.000 1.131 15 R CA 1.261 57.327 56.100 -0.056 0.000 0.960 15 R CB -0.577 29.685 30.300 -0.064 0.000 0.856 15 R HN 0.231 nan 8.270 nan 0.000 0.436 16 V N 1.064 120.956 119.914 -0.037 0.000 2.261 16 V HA -0.258 3.867 4.120 0.009 0.000 0.246 16 V C 2.497 178.594 176.094 0.005 0.000 1.047 16 V CA 2.051 64.343 62.300 -0.015 0.000 1.015 16 V CB -0.785 31.027 31.823 -0.018 0.000 0.642 16 V HN 0.405 nan 8.190 nan 0.000 0.446 17 A N 0.495 123.322 122.820 0.012 0.000 1.877 17 A HA -0.105 4.220 4.320 0.009 0.000 0.216 17 A C 2.429 180.034 177.584 0.035 0.000 1.186 17 A CA 2.044 54.098 52.037 0.028 0.000 0.620 17 A CB -1.324 17.711 19.000 0.059 0.000 0.822 17 A HN 0.538 nan 8.150 nan 0.000 0.443 18 G N -0.594 108.228 108.800 0.036 0.000 2.418 18 G HA2 -0.274 3.691 3.960 0.009 0.000 0.217 18 G HA3 -0.274 3.691 3.960 0.009 0.000 0.217 18 G C 1.733 176.664 174.900 0.051 0.000 1.158 18 G CA 1.135 46.263 45.100 0.048 0.000 0.771 18 G HN 0.597 nan 8.290 nan 0.000 0.545 19 R N -0.025 120.496 120.500 0.034 0.000 2.081 19 R HA 0.051 4.397 4.340 0.009 0.000 0.235 19 R C 2.526 178.863 176.300 0.061 0.000 1.131 19 R CA 1.087 57.211 56.100 0.041 0.000 0.960 19 R CB -0.369 29.945 30.300 0.024 0.000 0.856 19 R HN 0.394 nan 8.270 nan 0.000 0.436 20 L N 0.229 121.485 121.223 0.054 0.000 2.046 20 L HA -0.128 4.218 4.340 0.009 0.000 0.208 20 L C 2.748 179.674 176.870 0.094 0.000 1.077 20 L CA 1.319 56.201 54.840 0.070 0.000 0.747 20 L CB -0.625 41.456 42.059 0.036 0.000 0.896 20 L HN 0.351 nan 8.230 nan 0.000 0.432 21 A N 0.046 122.911 122.820 0.075 0.000 1.940 21 A HA -0.200 4.125 4.320 0.009 0.000 0.219 21 A C 2.505 180.150 177.584 0.102 0.000 1.176 21 A CA 1.870 53.956 52.037 0.082 0.000 0.631 21 A CB -0.664 18.378 19.000 0.071 0.000 0.814 21 A HN 0.426 nan 8.150 nan 0.000 0.446 22 A N -0.219 122.663 122.820 0.104 0.000 1.930 22 A HA -0.120 4.205 4.320 0.009 0.000 0.217 22 A C 1.864 179.513 177.584 0.108 0.000 1.175 22 A CA 1.457 53.561 52.037 0.112 0.000 0.627 22 A CB -0.476 18.592 19.000 0.113 0.000 0.815 22 A HN 0.634 nan 8.150 nan 0.000 0.443 23 E N -0.206 120.066 120.200 0.119 0.000 2.204 23 E HA -0.089 4.266 4.350 0.009 0.000 0.194 23 E C 1.844 178.521 176.600 0.128 0.000 0.989 23 E CA 0.982 57.464 56.400 0.137 0.000 0.824 23 E CB -0.215 29.597 29.700 0.187 0.000 0.756 23 E HN 0.424 nan 8.360 nan 0.000 0.477 24 V N 1.431 121.438 119.914 0.154 0.000 2.307 24 V HA -0.245 3.880 4.120 0.009 0.000 0.245 24 V C 2.255 178.375 176.094 0.043 0.000 1.045 24 V CA 1.428 63.790 62.300 0.104 0.000 1.024 24 V CB -0.374 31.538 31.823 0.148 0.000 0.651 24 V HN 0.284 nan 8.190 nan 0.000 0.449 25 L N -0.468 120.816 121.223 0.102 0.000 2.083 25 L HA -0.178 4.167 4.340 0.009 0.000 0.209 25 L C 2.558 179.521 176.870 0.155 0.000 1.083 25 L CA 1.600 56.542 54.840 0.171 0.000 0.752 25 L CB -0.564 41.595 42.059 0.166 0.000 0.899 25 L HN 0.391 nan 8.230 nan 0.000 0.433 26 E N -0.415 119.834 120.200 0.083 0.000 2.150 26 E HA -0.228 4.127 4.350 0.009 0.000 0.193 26 E C 2.180 178.770 176.600 -0.016 0.000 0.985 26 E CA 0.920 57.349 56.400 0.050 0.000 0.814 26 E CB 0.002 29.727 29.700 0.042 0.000 0.752 26 E HN 0.351 nan 8.360 nan 0.000 0.466 27 M N 0.701 120.246 119.600 -0.091 0.000 2.193 27 M HA -0.082 4.403 4.480 0.009 0.000 0.265 27 M C 2.074 178.302 176.300 -0.121 0.000 1.071 27 M CA 1.162 56.338 55.300 -0.208 0.000 1.140 27 M CB -0.196 32.038 32.600 -0.609 0.000 1.369 27 M HN 0.117 nan 8.290 nan 0.000 0.423 28 I N 1.296 121.833 120.570 -0.055 0.000 2.676 28 I HA -0.169 4.006 4.170 0.009 0.000 0.259 28 I C 2.114 178.165 176.117 -0.111 0.000 1.194 28 I CA 1.107 62.417 61.300 0.016 0.000 1.473 28 I CB -0.497 37.478 38.000 -0.042 0.000 1.096 28 I HN 0.448 nan 8.210 nan 0.000 0.443 29 E N 1.447 121.616 120.200 -0.052 0.000 2.065 29 E HA -0.238 4.117 4.350 0.009 0.000 0.201 29 E C -0.643 175.863 176.600 -0.158 0.000 1.016 29 E CA 2.179 58.590 56.400 0.018 0.000 0.818 29 E CB -0.922 28.895 29.700 0.196 0.000 0.749 29 E HN 0.378 nan 8.360 nan 0.000 0.453 30 P HA -0.163 nan 4.420 nan 0.000 0.225 30 P C 0.359 177.405 177.300 -0.422 0.000 1.148 30 P CA 1.221 64.078 63.100 -0.405 0.000 0.779 30 P CB -0.119 31.259 31.700 -0.538 0.000 0.780 31 Y N -0.622 119.618 120.300 -0.101 0.000 2.523 31 Y HA 0.068 4.623 4.550 0.007 0.000 0.279 31 Y C 1.524 177.339 175.900 -0.141 0.000 1.139 31 Y CA -0.365 57.668 58.100 -0.112 0.000 1.296 31 Y CB -0.842 37.545 38.460 -0.121 0.000 1.045 31 Y HN -0.304 nan 8.280 nan 0.000 0.538 32 V N 3.378 123.227 119.914 -0.108 0.000 2.242 32 V HA 0.082 4.207 4.120 0.009 0.000 0.242 32 V C 0.128 176.181 176.094 -0.068 0.000 1.240 32 V CA -0.075 62.126 62.300 -0.166 0.000 1.211 32 V CB -1.009 30.574 31.823 -0.400 0.000 1.338 32 V HN 0.080 nan 8.190 nan 0.000 0.499 33 K N 3.992 124.374 120.400 -0.030 0.000 2.395 33 K HA 0.560 4.885 4.320 0.009 0.000 0.247 33 K C -2.892 173.704 176.600 -0.007 0.000 0.973 33 K CA -2.349 53.932 56.287 -0.010 0.000 0.828 33 K CB 2.181 34.684 32.500 0.004 0.000 1.272 33 K HN 0.054 nan 8.250 nan 0.000 0.439 34 P HA 0.016 nan 4.420 nan 0.000 0.266 34 P C 0.690 177.989 177.300 -0.002 0.000 1.195 34 P CA 1.016 64.115 63.100 -0.002 0.000 0.768 34 P CB 0.405 32.106 31.700 0.002 0.000 0.838 35 G N 1.074 109.872 108.800 -0.005 0.000 2.284 35 G HA2 -0.245 3.720 3.960 0.009 0.000 0.230 35 G HA3 -0.245 3.720 3.960 0.009 0.000 0.230 35 G C 0.217 175.111 174.900 -0.010 0.000 1.021 35 G CA 0.022 45.118 45.100 -0.005 0.000 0.619 35 G HN 0.671 nan 8.290 nan 0.000 0.510 36 V N 2.671 122.579 119.914 -0.011 0.000 2.775 36 V HA 0.593 4.718 4.120 0.009 0.000 0.299 36 V C 1.087 177.165 176.094 -0.026 0.000 1.062 36 V CA 0.650 62.939 62.300 -0.018 0.000 1.063 36 V CB 1.516 33.329 31.823 -0.016 0.000 0.994 36 V HN 1.340 nan 8.190 nan 0.000 0.483 37 S N 3.082 118.764 115.700 -0.030 0.000 2.646 37 S HA 0.247 4.722 4.470 0.009 0.000 0.276 37 S C 1.183 175.761 174.600 -0.037 0.000 1.222 37 S CA 0.110 58.292 58.200 -0.030 0.000 1.014 37 S CB 1.449 64.632 63.200 -0.028 0.000 0.991 37 S HN 1.043 nan 8.310 nan 0.000 0.533 38 T N -1.018 113.517 114.554 -0.032 0.000 2.951 38 T HA 0.075 4.430 4.350 0.009 0.000 0.268 38 T C 1.894 176.574 174.700 -0.034 0.000 1.073 38 T CA 0.938 63.019 62.100 -0.033 0.000 1.134 38 T CB -1.107 67.749 68.868 -0.019 0.000 0.884 38 T HN 0.824 nan 8.240 nan 0.000 0.479 39 G N 1.163 109.943 108.800 -0.033 0.000 2.422 39 G HA2 -0.149 3.816 3.960 0.009 0.000 0.218 39 G HA3 -0.149 3.816 3.960 0.009 0.000 0.218 39 G C 1.534 176.408 174.900 -0.044 0.000 1.140 39 G CA 0.840 45.918 45.100 -0.036 0.000 0.775 39 G HN 0.552 nan 8.290 nan 0.000 0.545 40 E N 0.511 120.680 120.200 -0.051 0.000 2.107 40 E HA 0.042 4.397 4.350 0.009 0.000 0.191 40 E C 2.482 179.032 176.600 -0.083 0.000 0.982 40 E CA 0.485 56.844 56.400 -0.068 0.000 0.809 40 E CB -0.437 29.221 29.700 -0.070 0.000 0.756 40 E HN 0.409 nan 8.360 nan 0.000 0.459 41 L N 0.413 121.592 121.223 -0.073 0.000 2.083 41 L HA -0.155 4.190 4.340 0.009 0.000 0.209 41 L C 2.178 179.013 176.870 -0.059 0.000 1.083 41 L CA 1.732 56.526 54.840 -0.078 0.000 0.752 41 L CB -0.436 41.573 42.059 -0.083 0.000 0.899 41 L HN 0.238 nan 8.230 nan 0.000 0.433 42 D N -0.089 120.286 120.400 -0.041 0.000 2.144 42 D HA -0.174 4.472 4.640 0.009 0.000 0.200 42 D C 2.337 178.624 176.300 -0.022 0.000 0.978 42 D CA 1.114 55.103 54.000 -0.019 0.000 0.833 42 D CB 0.175 40.969 40.800 -0.011 0.000 0.961 42 D HN 0.071 nan 8.370 nan 0.000 0.470 43 R N -0.229 120.247 120.500 -0.039 0.000 2.075 43 R HA -0.013 4.332 4.340 0.009 0.000 0.232 43 R C 2.482 178.756 176.300 -0.043 0.000 1.126 43 R CA 1.055 57.131 56.100 -0.040 0.000 0.963 43 R CB -0.258 30.011 30.300 -0.051 0.000 0.858 43 R HN 0.347 nan 8.270 nan 0.000 0.435 44 I N 0.041 120.565 120.570 -0.076 0.000 2.179 44 I HA -0.360 3.815 4.170 0.009 0.000 0.242 44 I C 2.427 178.538 176.117 -0.011 0.000 1.088 44 I CA 1.064 62.307 61.300 -0.095 0.000 1.357 44 I CB -0.375 37.497 38.000 -0.213 0.000 1.051 44 I HN 0.255 nan 8.210 nan 0.000 0.409 45 C N 0.322 119.622 119.300 -0.001 0.000 2.432 45 C HA -0.175 4.290 4.460 0.009 0.000 0.277 45 C C 2.737 177.781 174.990 0.090 0.000 1.249 45 C CA 1.212 60.263 59.018 0.054 0.000 1.725 45 C CB -1.489 26.272 27.740 0.034 0.000 2.028 45 C HN 0.571 nan 8.230 nan 0.000 0.477 46 N N 0.693 119.419 118.700 0.043 0.000 2.120 46 N HA -0.154 4.591 4.740 0.009 0.000 0.188 46 N C 1.085 176.608 175.510 0.022 0.000 1.024 46 N CA 1.450 54.517 53.050 0.029 0.000 0.852 46 N CB -0.255 38.239 38.487 0.010 0.000 1.003 46 N HN 0.463 nan 8.380 nan 0.000 0.424 47 D N -0.265 120.148 120.400 0.023 0.000 2.144 47 D HA -0.155 4.490 4.640 0.009 0.000 0.199 47 D C 1.562 177.876 176.300 0.023 0.000 0.984 47 D CA 0.716 54.720 54.000 0.008 0.000 0.834 47 D CB -0.400 40.401 40.800 0.001 0.000 0.955 47 D HN 0.390 nan 8.370 nan 0.000 0.465 48 Y N 1.181 121.448 120.300 -0.055 0.000 2.163 48 Y HA -0.080 4.474 4.550 0.006 0.000 0.288 48 Y C 2.207 178.069 175.900 -0.063 0.000 1.136 48 Y CA 1.055 59.126 58.100 -0.049 0.000 1.147 48 Y CB -0.281 38.169 38.460 -0.017 0.000 0.987 48 Y HN -0.112 nan 8.280 nan 0.000 0.509 49 I N -1.317 119.259 120.570 0.010 0.000 2.179 49 I HA -0.297 3.878 4.170 0.009 0.000 0.242 49 I C 2.110 178.144 176.117 -0.138 0.000 1.088 49 I CA 1.293 62.554 61.300 -0.065 0.000 1.357 49 I CB -0.452 37.553 38.000 0.009 0.000 1.051 49 I HN 0.074 nan 8.210 nan 0.000 0.409 50 V N 0.814 120.660 119.914 -0.113 0.000 2.302 50 V HA -0.162 3.964 4.120 0.009 0.000 0.243 50 V C 2.049 178.002 176.094 -0.236 0.000 1.036 50 V CA 1.675 63.901 62.300 -0.124 0.000 1.020 50 V CB -0.683 31.100 31.823 -0.067 0.000 0.657 50 V HN 0.409 nan 8.190 nan 0.000 0.453 51 N N -0.090 118.465 118.700 -0.241 0.000 2.216 51 N HA -0.089 4.656 4.740 0.009 0.000 0.183 51 N C 1.745 176.932 175.510 -0.540 0.000 1.017 51 N CA 1.245 54.108 53.050 -0.310 0.000 0.861 51 N CB 0.103 38.495 38.487 -0.158 0.000 0.986 51 N HN 0.615 nan 8.380 nan 0.000 0.428 52 E N 0.546 120.432 120.200 -0.523 0.000 2.175 52 E HA 0.077 4.432 4.350 0.009 0.000 0.195 52 E C 1.559 177.848 176.600 -0.517 0.000 0.934 52 E CA 0.175 56.250 56.400 -0.541 0.000 0.870 52 E CB 0.007 29.366 29.700 -0.568 0.000 0.838 52 E HN 0.298 nan 8.360 nan 0.000 0.474 53 Q N 0.195 119.695 119.800 -0.500 0.000 2.378 53 Q HA -0.033 4.312 4.340 0.009 0.000 0.205 53 Q C -0.298 175.649 176.000 -0.088 0.000 0.954 53 Q CA 0.417 56.066 55.803 -0.257 0.000 0.901 53 Q CB 0.174 28.780 28.738 -0.220 0.000 0.981 53 Q HN 0.337 nan 8.270 nan 0.000 0.483 54 H N -1.651 117.346 119.070 -0.120 0.000 2.791 54 H HA -0.169 4.391 4.556 0.008 0.000 0.302 54 H C -0.109 175.180 175.328 -0.065 0.000 1.198 54 H CA 0.724 56.725 56.048 -0.079 0.000 1.145 54 H CB -1.565 28.159 29.762 -0.064 0.000 1.385 54 H HN 0.429 nan 8.280 nan 0.000 0.409 55 A N -0.438 122.371 122.820 -0.018 0.000 3.184 55 A HA 0.881 5.206 4.320 0.009 0.000 0.206 55 A C -0.081 177.479 177.584 -0.041 0.000 1.262 55 A CA 0.118 52.140 52.037 -0.026 0.000 0.891 55 A CB 2.273 21.249 19.000 -0.040 0.000 1.526 55 A HN 0.286 nan 8.150 nan 0.000 0.508 56 V N -0.848 119.032 119.914 -0.058 0.000 3.120 56 V HA 0.597 4.722 4.120 0.009 0.000 0.303 56 V C -0.208 175.840 176.094 -0.076 0.000 1.238 56 V CA -0.013 62.254 62.300 -0.055 0.000 1.008 56 V CB 2.141 33.935 31.823 -0.048 0.000 1.064 56 V HN 1.334 nan 8.190 nan 0.000 0.434 57 S N 3.805 119.475 115.700 -0.050 0.000 2.548 57 S HA 0.558 5.034 4.470 0.009 0.000 0.277 57 S C 1.086 175.633 174.600 -0.088 0.000 1.315 57 S CA 0.312 58.477 58.200 -0.059 0.000 1.050 57 S CB 1.436 64.631 63.200 -0.008 0.000 0.918 57 S HN 1.541 nan 8.310 nan 0.000 0.497 58 A N 3.776 126.481 122.820 -0.192 0.000 2.132 58 A HA 0.117 4.442 4.320 0.009 0.000 0.213 58 A C 2.068 179.585 177.584 -0.111 0.000 1.154 58 A CA 0.447 52.320 52.037 -0.274 0.000 0.753 58 A CB -0.881 17.721 19.000 -0.663 0.000 0.826 58 A HN 0.923 nan 8.150 nan 0.000 0.469 59 C N -1.028 118.249 119.300 -0.038 0.000 2.466 59 C HA 0.106 4.571 4.460 0.009 0.000 0.278 59 C C 1.233 176.363 174.990 0.233 0.000 1.288 59 C CA -0.243 58.823 59.018 0.079 0.000 1.722 59 C CB -1.476 26.207 27.740 -0.096 0.000 2.017 59 C HN 0.595 nan 8.230 nan 0.000 0.488 60 L N 1.678 123.017 121.223 0.193 0.000 2.584 60 L HA 0.392 4.737 4.340 0.009 0.000 0.272 60 L C 1.220 178.214 176.870 0.206 0.000 1.195 60 L CA 1.673 56.630 54.840 0.194 0.000 0.920 60 L CB -0.255 41.866 42.059 0.104 0.000 1.173 60 L HN 0.616 nan 8.230 nan 0.000 0.489 61 G N 3.255 112.185 108.800 0.217 0.000 2.253 61 G HA2 -0.375 3.590 3.960 0.009 0.000 0.251 61 G HA3 -0.375 3.590 3.960 0.009 0.000 0.251 61 G C 0.185 175.271 174.900 0.311 0.000 0.998 61 G CA 0.279 45.509 45.100 0.217 0.000 0.621 61 G HN 0.829 nan 8.290 nan 0.000 0.524 62 Y N 2.826 123.284 120.300 0.263 0.000 2.713 62 Y HA 0.323 4.888 4.550 0.025 0.000 0.341 62 Y C 1.515 177.697 175.900 0.470 0.000 1.167 62 Y CA 1.119 59.407 58.100 0.312 0.000 1.503 62 Y CB -0.885 37.752 38.460 0.296 0.000 1.199 62 Y HN 0.535 nan 8.280 nan 0.000 0.525 63 H N 3.493 122.445 119.070 -0.196 0.000 2.822 63 H HA -0.258 4.315 4.556 0.029 0.000 0.295 63 H C 1.402 176.888 175.328 0.263 0.000 1.151 63 H CA 0.460 56.456 56.048 -0.088 0.000 1.151 63 H CB -1.197 28.403 29.762 -0.271 0.000 1.343 63 H HN 1.144 nan 8.280 nan 0.000 0.382 64 G N -0.604 108.419 108.800 0.372 0.000 2.175 64 G HA2 -0.380 3.585 3.960 0.009 0.000 0.244 64 G HA3 -0.380 3.585 3.960 0.009 0.000 0.244 64 G C 0.031 175.141 174.900 0.350 0.000 0.982 64 G CA 0.170 45.473 45.100 0.338 0.000 0.641 64 G HN 0.588 nan 8.290 nan 0.000 0.527 65 Y N 3.101 123.524 120.300 0.204 0.000 2.802 65 Y HA 0.254 4.817 4.550 0.022 0.000 0.333 65 Y C -0.065 175.743 175.900 -0.154 0.000 1.244 65 Y CA -0.271 57.617 58.100 -0.354 0.000 1.558 65 Y CB 0.924 39.007 38.460 -0.629 0.000 1.233 65 Y HN 0.118 nan 8.280 nan 0.000 0.547 66 P HA -0.083 nan 4.420 nan 0.000 0.225 66 P C -0.183 176.918 177.300 -0.332 0.000 1.156 66 P CA 1.226 64.097 63.100 -0.382 0.000 0.787 66 P CB 0.604 32.108 31.700 -0.327 0.000 0.802 67 K N -0.939 119.157 120.400 -0.506 0.000 2.380 67 K HA 0.407 4.732 4.320 0.009 0.000 0.243 67 K C 1.303 177.987 176.600 0.140 0.000 1.071 67 K CA -0.684 55.524 56.287 -0.132 0.000 0.942 67 K CB 0.468 32.891 32.500 -0.128 0.000 1.324 67 K HN -0.269 nan 8.250 nan 0.000 0.517 68 S N -0.275 115.495 115.700 0.117 0.000 2.483 68 S HA 0.057 4.532 4.470 0.009 0.000 0.221 68 S C 0.635 175.296 174.600 0.102 0.000 1.030 68 S CA -0.143 58.120 58.200 0.106 0.000 0.925 68 S CB 0.292 63.522 63.200 0.049 0.000 0.795 68 S HN 0.456 nan 8.310 nan 0.000 0.511 69 V N -1.641 118.347 119.914 0.123 0.000 3.078 69 V HA 0.658 4.783 4.120 0.009 0.000 0.311 69 V C -0.973 175.186 176.094 0.108 0.000 1.138 69 V CA -1.379 60.964 62.300 0.072 0.000 1.007 69 V CB 1.187 33.041 31.823 0.051 0.000 1.045 69 V HN 0.081 nan 8.190 nan 0.000 0.432 70 C N 3.396 122.715 119.300 0.032 0.000 2.330 70 C HA 0.733 5.199 4.460 0.009 0.000 0.344 70 C C 0.104 175.140 174.990 0.077 0.000 1.273 70 C CA -0.333 58.726 59.018 0.068 0.000 1.879 70 C CB -0.460 27.278 27.740 -0.004 0.000 2.376 70 C HN 0.753 nan 8.230 nan 0.000 0.534 71 I N 3.170 123.793 120.570 0.087 0.000 2.439 71 I HA 0.285 4.460 4.170 0.009 0.000 0.285 71 I C -0.299 175.848 176.117 0.051 0.000 1.021 71 I CA 0.287 61.617 61.300 0.051 0.000 1.091 71 I CB 1.402 39.416 38.000 0.024 0.000 1.242 71 I HN 0.597 nan 8.210 nan 0.000 0.439 72 S N 7.080 122.801 115.700 0.036 0.000 2.473 72 S HA 0.673 5.148 4.470 0.009 0.000 0.307 72 S C -0.374 174.230 174.600 0.006 0.000 1.094 72 S CA -0.544 57.669 58.200 0.021 0.000 1.070 72 S CB 1.808 65.010 63.200 0.005 0.000 1.019 72 S HN 0.360 nan 8.310 nan 0.000 0.480 73 I N 3.193 123.765 120.570 0.004 0.000 2.433 73 I HA 0.367 4.542 4.170 0.009 0.000 0.292 73 I C 0.453 176.564 176.117 -0.010 0.000 1.001 73 I CA -0.674 60.624 61.300 -0.002 0.000 1.119 73 I CB 1.285 39.286 38.000 0.002 0.000 1.289 73 I HN 0.597 nan 8.210 nan 0.000 0.438 74 N N 4.254 122.944 118.700 -0.017 0.000 1.414 74 N HA -0.318 4.427 4.740 0.009 0.000 0.142 74 N C 1.335 176.827 175.510 -0.031 0.000 0.587 74 N CA 2.133 55.169 53.050 -0.023 0.000 1.068 74 N CB -0.720 37.759 38.487 -0.013 0.000 1.317 74 N HN 0.838 nan 8.380 nan 0.000 0.463 75 E N 2.340 122.527 120.200 -0.022 0.000 2.409 75 E HA -0.034 4.321 4.350 0.009 0.000 0.198 75 E C 0.345 176.930 176.600 -0.026 0.000 1.024 75 E CA 0.627 57.013 56.400 -0.024 0.000 0.861 75 E CB -0.257 29.436 29.700 -0.013 0.000 0.788 75 E HN 0.379 nan 8.360 nan 0.000 0.521 76 V N 2.491 122.392 119.914 -0.021 0.000 2.521 76 V HA -0.062 4.063 4.120 0.009 0.000 0.286 76 V C 1.667 177.730 176.094 -0.051 0.000 1.034 76 V CA -0.112 62.175 62.300 -0.022 0.000 1.045 76 V CB 1.354 33.176 31.823 -0.001 0.000 0.974 76 V HN 0.029 nan 8.190 nan 0.000 0.480 77 V N 4.106 123.972 119.914 -0.080 0.000 2.346 77 V HA -0.037 4.088 4.120 0.009 0.000 0.244 77 V C 0.833 176.828 176.094 -0.166 0.000 1.037 77 V CA 1.574 63.801 62.300 -0.123 0.000 1.029 77 V CB -0.025 31.707 31.823 -0.151 0.000 0.663 77 V HN 1.100 nan 8.190 nan 0.000 0.454 78 C N -3.181 115.991 119.300 -0.212 0.000 3.259 78 C HA 0.512 4.978 4.460 0.009 0.000 0.344 78 C C 0.294 175.237 174.990 -0.078 0.000 1.401 78 C CA -0.646 58.239 59.018 -0.223 0.000 1.219 78 C CB 0.693 28.130 27.740 -0.505 0.000 1.521 78 C HN 0.704 nan 8.230 nan 0.000 0.455 79 H N -0.605 118.466 119.070 0.002 0.000 2.820 79 H HA -0.131 4.426 4.556 0.001 0.000 0.295 79 H C 0.944 176.380 175.328 0.180 0.000 1.187 79 H CA 0.471 56.581 56.048 0.102 0.000 1.144 79 H CB -1.319 28.601 29.762 0.263 0.000 1.354 79 H HN 1.207 nan 8.280 nan 0.000 0.395 80 G N 0.759 109.688 108.800 0.216 0.000 2.441 80 G HA2 0.398 4.363 3.960 0.009 0.000 0.243 80 G HA3 0.398 4.363 3.960 0.009 0.000 0.243 80 G C 0.284 175.294 174.900 0.184 0.000 1.281 80 G CA -0.443 44.756 45.100 0.165 0.000 0.854 80 G HN 0.332 nan 8.290 nan 0.000 0.560 81 I N 3.236 123.881 120.570 0.125 0.000 2.315 81 I HA 0.183 4.358 4.170 0.009 0.000 0.291 81 I C -1.954 174.164 176.117 0.001 0.000 1.006 81 I CA -1.862 59.455 61.300 0.029 0.000 1.265 81 I CB 1.898 39.848 38.000 -0.083 0.000 1.387 81 I HN 0.246 nan 8.210 nan 0.000 0.475 82 P HA -0.003 nan 4.420 nan 0.000 0.265 82 P C -1.073 176.207 177.300 -0.033 0.000 1.187 82 P CA 0.343 63.435 63.100 -0.013 0.000 0.766 82 P CB 0.420 32.113 31.700 -0.012 0.000 0.820 83 D N 1.035 121.421 120.400 -0.025 0.000 2.977 83 D HA 0.106 4.751 4.640 0.009 0.000 0.220 83 D C 0.082 176.368 176.300 -0.023 0.000 1.267 83 D CA -0.438 53.547 54.000 -0.025 0.000 0.884 83 D CB 0.878 41.669 40.800 -0.017 0.000 1.667 83 D HN 0.084 nan 8.370 nan 0.000 0.536 84 D N 2.307 122.692 120.400 -0.025 0.000 2.309 84 D HA -0.054 4.591 4.640 0.009 0.000 0.212 84 D C 1.435 177.723 176.300 -0.019 0.000 0.968 84 D CA 1.015 55.000 54.000 -0.024 0.000 0.882 84 D CB 0.174 40.959 40.800 -0.025 0.000 0.918 84 D HN 0.461 nan 8.370 nan 0.000 0.503 85 A N 0.093 122.903 122.820 -0.015 0.000 2.195 85 A HA 0.010 4.335 4.320 0.009 0.000 0.210 85 A C 1.255 178.833 177.584 -0.009 0.000 1.165 85 A CA 0.006 52.036 52.037 -0.011 0.000 0.806 85 A CB 0.098 19.093 19.000 -0.008 0.000 0.847 85 A HN -0.062 nan 8.150 nan 0.000 0.482 86 K N 1.412 121.806 120.400 -0.010 0.000 2.273 86 K HA 0.501 4.826 4.320 0.009 0.000 0.287 86 K C -0.875 175.718 176.600 -0.011 0.000 1.089 86 K CA -0.028 56.255 56.287 -0.008 0.000 0.909 86 K CB -0.283 32.214 32.500 -0.005 0.000 1.123 86 K HN 0.323 nan 8.250 nan 0.000 0.473 87 L N 5.297 126.515 121.223 -0.010 0.000 2.343 87 L HA 0.449 4.795 4.340 0.009 0.000 0.275 87 L C 0.067 176.931 176.870 -0.010 0.000 1.056 87 L CA -1.181 53.652 54.840 -0.011 0.000 0.804 87 L CB 1.002 43.055 42.059 -0.009 0.000 1.203 87 L HN 0.422 nan 8.230 nan 0.000 0.440 88 L N 2.741 123.956 121.223 -0.013 0.000 2.418 88 L HA 0.451 4.796 4.340 0.009 0.000 0.265 88 L C 0.032 176.898 176.870 -0.006 0.000 1.143 88 L CA -0.375 54.459 54.840 -0.011 0.000 0.809 88 L CB 0.988 43.036 42.059 -0.019 0.000 1.124 88 L HN 0.673 nan 8.230 nan 0.000 0.456 89 K N -0.392 120.007 120.400 -0.002 0.000 2.495 89 K HA 0.463 4.788 4.320 0.009 0.000 0.268 89 K C -1.438 175.165 176.600 0.004 0.000 1.008 89 K CA -1.064 55.224 56.287 0.001 0.000 0.882 89 K CB 1.378 33.879 32.500 0.001 0.000 1.443 89 K HN 0.256 nan 8.250 nan 0.000 0.447 90 D N -0.022 120.381 120.400 0.005 0.000 2.525 90 D HA 0.220 4.865 4.640 0.009 0.000 0.235 90 D C 1.144 177.450 176.300 0.009 0.000 1.137 90 D CA 2.603 56.608 54.000 0.008 0.000 0.868 90 D CB 0.563 41.367 40.800 0.008 0.000 1.180 90 D HN 0.849 nan 8.370 nan 0.000 0.465 91 G N 1.982 110.789 108.800 0.012 0.000 2.299 91 G HA2 -0.276 3.690 3.960 0.009 0.000 0.237 91 G HA3 -0.276 3.690 3.960 0.009 0.000 0.237 91 G C 0.058 174.964 174.900 0.010 0.000 1.027 91 G CA -0.109 44.998 45.100 0.011 0.000 0.619 91 G HN 0.577 nan 8.290 nan 0.000 0.513 92 D N 1.448 121.854 120.400 0.010 0.000 2.472 92 D HA 0.410 5.056 4.640 0.009 0.000 0.237 92 D C 1.129 177.438 176.300 0.016 0.000 1.141 92 D CA 0.813 54.819 54.000 0.009 0.000 0.875 92 D CB 0.638 41.442 40.800 0.007 0.000 1.192 92 D HN 0.881 nan 8.370 nan 0.000 0.450 93 I N -1.339 119.235 120.570 0.008 0.000 2.404 93 I HA 0.587 4.763 4.170 0.009 0.000 0.293 93 I C -0.844 175.281 176.117 0.014 0.000 0.992 93 I CA -0.901 60.404 61.300 0.010 0.000 1.149 93 I CB 1.747 39.736 38.000 -0.018 0.000 1.315 93 I HN -0.109 nan 8.210 nan 0.000 0.446 94 V N 5.394 125.339 119.914 0.051 0.000 2.638 94 V HA 0.434 4.559 4.120 0.009 0.000 0.306 94 V C -0.441 175.718 176.094 0.108 0.000 1.052 94 V CA -0.583 61.755 62.300 0.064 0.000 0.885 94 V CB 1.721 33.580 31.823 0.060 0.000 0.999 94 V HN 0.889 nan 8.190 nan 0.000 0.424 95 N N 4.351 123.076 118.700 0.043 0.000 2.399 95 N HA 0.569 5.314 4.740 0.009 0.000 0.295 95 N C -1.413 174.147 175.510 0.082 0.000 1.048 95 N CA -0.401 52.660 53.050 0.019 0.000 0.886 95 N CB 1.805 40.247 38.487 -0.074 0.000 1.185 95 N HN 0.673 nan 8.380 nan 0.000 0.487 96 I N 2.058 122.719 120.570 0.152 0.000 2.410 96 I HA 0.149 4.324 4.170 0.009 0.000 0.286 96 I C -0.813 175.362 176.117 0.096 0.000 1.009 96 I CA -0.813 60.566 61.300 0.132 0.000 1.111 96 I CB 1.734 39.839 38.000 0.175 0.000 1.262 96 I HN 0.471 nan 8.210 nan 0.000 0.443 97 D N 6.505 126.944 120.400 0.064 0.000 2.303 97 D HA 0.480 5.125 4.640 0.009 0.000 0.236 97 D C -1.082 175.250 176.300 0.054 0.000 1.068 97 D CA -0.195 53.840 54.000 0.057 0.000 0.830 97 D CB 1.653 42.493 40.800 0.067 0.000 1.109 97 D HN 0.093 nan 8.370 nan 0.000 0.496 98 V N 3.431 123.381 119.914 0.061 0.000 2.555 98 V HA 0.593 4.718 4.120 0.009 0.000 0.302 98 V C -0.016 176.103 176.094 0.042 0.000 1.038 98 V CA -0.621 61.709 62.300 0.050 0.000 0.887 98 V CB 2.033 33.895 31.823 0.064 0.000 0.991 98 V HN 0.685 nan 8.190 nan 0.000 0.434 99 T N 3.829 118.380 114.554 -0.005 0.000 2.965 99 T HA 0.525 4.880 4.350 0.009 0.000 0.306 99 T C -0.502 174.123 174.700 -0.125 0.000 0.991 99 T CA -0.453 61.605 62.100 -0.070 0.000 1.001 99 T CB 1.405 70.156 68.868 -0.196 0.000 0.984 99 T HN 0.705 nan 8.240 nan 0.000 0.446 100 V N 1.572 121.431 119.914 -0.092 0.000 2.667 100 V HA 0.769 4.894 4.120 0.009 0.000 0.308 100 V C -0.515 175.463 176.094 -0.193 0.000 1.048 100 V CA -1.077 61.157 62.300 -0.110 0.000 0.928 100 V CB 1.534 33.333 31.823 -0.041 0.000 1.004 100 V HN 0.828 nan 8.190 nan 0.000 0.444 101 I N 3.051 123.478 120.570 -0.239 0.000 2.389 101 I HA 0.662 4.838 4.170 0.009 0.000 0.288 101 I C -0.428 175.595 176.117 -0.157 0.000 0.999 101 I CA -0.515 60.583 61.300 -0.336 0.000 1.129 101 I CB 1.818 39.554 38.000 -0.440 0.000 1.288 101 I HN 0.678 nan 8.210 nan 0.000 0.444 102 K N 5.030 125.378 120.400 -0.087 0.000 2.535 102 K HA 0.283 4.609 4.320 0.009 0.000 0.250 102 K C -0.340 176.286 176.600 0.043 0.000 0.948 102 K CA -0.264 56.013 56.287 -0.017 0.000 0.796 102 K CB 0.919 33.418 32.500 -0.001 0.000 1.216 102 K HN 0.479 nan 8.250 nan 0.000 0.432 103 D N 3.494 123.918 120.400 0.040 0.000 2.837 103 D HA -0.180 4.465 4.640 0.009 0.000 0.230 103 D C 0.587 176.977 176.300 0.149 0.000 1.152 103 D CA 2.310 56.363 54.000 0.089 0.000 0.736 103 D CB -0.978 39.887 40.800 0.108 0.000 1.084 103 D HN 1.041 nan 8.370 nan 0.000 0.429 104 G N -1.733 107.080 108.800 0.022 0.000 2.179 104 G HA2 -0.317 3.648 3.960 0.009 0.000 0.260 104 G HA3 -0.317 3.648 3.960 0.009 0.000 0.260 104 G C 0.247 174.981 174.900 -0.276 0.000 0.977 104 G CA 0.418 45.452 45.100 -0.111 0.000 0.641 104 G HN 0.423 nan 8.290 nan 0.000 0.533 105 F N 0.323 120.230 119.950 -0.071 0.000 2.522 105 F HA 0.741 5.272 4.527 0.007 0.000 0.324 105 F C 0.681 176.413 175.800 -0.114 0.000 1.077 105 F CA -1.024 56.968 58.000 -0.015 0.000 0.944 105 F CB 1.420 40.432 39.000 0.021 0.000 1.175 105 F HN 0.048 nan 8.300 nan 0.000 0.468 106 H N -0.179 118.959 119.070 0.113 0.000 2.482 106 H HA 0.635 5.247 4.556 0.094 0.000 0.344 106 H C 0.142 175.498 175.328 0.045 0.000 1.151 106 H CA -0.826 55.221 56.048 -0.001 0.000 1.300 106 H CB 1.321 31.028 29.762 -0.093 0.000 1.494 106 H HN 0.731 nan 8.280 nan 0.000 0.542 107 G N 1.057 109.924 108.800 0.112 0.000 2.737 107 G HA2 0.381 4.346 3.960 0.009 0.000 0.290 107 G HA3 0.381 4.346 3.960 0.009 0.000 0.290 107 G C -1.401 173.549 174.900 0.082 0.000 1.482 107 G CA -0.481 44.674 45.100 0.092 0.000 1.017 107 G HN 0.576 nan 8.290 nan 0.000 0.529 108 D N 0.754 121.220 120.400 0.111 0.000 2.593 108 D HA 0.695 5.341 4.640 0.009 0.000 0.251 108 D C -0.426 175.942 176.300 0.113 0.000 1.140 108 D CA -0.151 53.923 54.000 0.123 0.000 0.855 108 D CB 2.202 43.122 40.800 0.201 0.000 1.267 108 D HN 0.353 nan 8.370 nan 0.000 0.532 109 T N 1.051 115.661 114.554 0.093 0.000 2.853 109 T HA 0.722 5.077 4.350 0.009 0.000 0.311 109 T C -1.682 173.034 174.700 0.026 0.000 1.307 109 T CA -0.415 61.720 62.100 0.057 0.000 1.019 109 T CB 0.951 69.869 68.868 0.083 0.000 1.264 109 T HN 0.438 nan 8.240 nan 0.000 0.497 110 S N 2.079 117.755 115.700 -0.040 0.000 2.547 110 S HA 0.835 5.310 4.470 0.009 0.000 0.270 110 S C -1.515 172.975 174.600 -0.185 0.000 1.150 110 S CA -0.927 57.237 58.200 -0.060 0.000 0.850 110 S CB 1.907 65.085 63.200 -0.037 0.000 1.118 110 S HN 1.134 nan 8.310 nan 0.000 0.461 111 K N 0.642 120.877 120.400 -0.274 0.000 2.533 111 K HA 0.644 4.969 4.320 0.009 0.000 0.272 111 K C -1.166 175.002 176.600 -0.721 0.000 0.985 111 K CA -1.130 54.792 56.287 -0.608 0.000 0.876 111 K CB 1.319 33.556 32.500 -0.437 0.000 1.452 111 K HN 0.490 nan 8.250 nan 0.000 0.439 112 M N 1.537 120.523 119.600 -1.023 0.000 2.342 112 M HA 0.445 4.930 4.480 0.009 0.000 0.332 112 M C -1.061 174.925 176.300 -0.523 0.000 1.166 112 M CA -0.329 54.626 55.300 -0.576 0.000 1.086 112 M CB 0.097 32.408 32.600 -0.483 0.000 1.541 112 M HN 0.603 nan 8.290 nan 0.000 0.462 113 F N 1.953 121.837 119.950 -0.111 0.000 2.556 113 F HA 0.570 5.101 4.527 0.006 0.000 0.314 113 F C -0.186 175.589 175.800 -0.041 0.000 1.106 113 F CA -0.589 57.379 58.000 -0.055 0.000 0.911 113 F CB 1.390 40.361 39.000 -0.048 0.000 1.190 113 F HN 0.345 nan 8.300 nan 0.000 0.448 114 I N 3.797 124.453 120.570 0.144 0.000 2.339 114 I HA 0.364 4.539 4.170 0.009 0.000 0.290 114 I C -0.646 175.517 176.117 0.078 0.000 0.994 114 I CA -1.047 60.302 61.300 0.082 0.000 1.191 114 I CB 1.575 39.603 38.000 0.047 0.000 1.343 114 I HN 0.219 nan 8.210 nan 0.000 0.458 115 V N 6.440 126.386 119.914 0.054 0.000 2.555 115 V HA 0.397 4.522 4.120 0.009 0.000 0.286 115 V C 1.190 177.299 176.094 0.025 0.000 1.044 115 V CA 0.396 62.717 62.300 0.034 0.000 1.026 115 V CB 0.290 32.124 31.823 0.018 0.000 0.981 115 V HN 1.112 nan 8.190 nan 0.000 0.480 116 G N 4.426 113.238 108.800 0.021 0.000 2.627 116 G HA2 -0.355 3.610 3.960 0.009 0.000 0.312 116 G HA3 -0.355 3.610 3.960 0.009 0.000 0.312 116 G C 0.301 175.212 174.900 0.018 0.000 1.299 116 G CA 0.714 45.824 45.100 0.016 0.000 0.989 116 G HN 0.956 nan 8.290 nan 0.000 0.547 117 K N 2.180 122.588 120.400 0.014 0.000 2.378 117 K HA 0.383 4.709 4.320 0.009 0.000 0.288 117 K C -2.108 174.502 176.600 0.016 0.000 1.057 117 K CA -0.975 55.320 56.287 0.014 0.000 0.971 117 K CB 0.458 32.965 32.500 0.012 0.000 0.975 117 K HN 0.194 nan 8.250 nan 0.000 0.475 118 P HA 0.049 nan 4.420 nan 0.000 0.274 118 P C -0.929 176.382 177.300 0.018 0.000 1.237 118 P CA -0.439 62.673 63.100 0.019 0.000 0.793 118 P CB 0.903 32.617 31.700 0.022 0.000 0.977 119 T N -1.214 113.350 114.554 0.017 0.000 2.907 119 T HA 0.304 4.660 4.350 0.009 0.000 0.284 119 T C 1.412 176.126 174.700 0.023 0.000 1.004 119 T CA -0.685 61.426 62.100 0.018 0.000 1.063 119 T CB 0.328 69.205 68.868 0.016 0.000 0.992 119 T HN 0.060 nan 8.240 nan 0.000 0.483 120 I N 1.293 121.878 120.570 0.026 0.000 2.163 120 I HA -0.134 4.042 4.170 0.009 0.000 0.243 120 I C 2.333 178.478 176.117 0.047 0.000 1.085 120 I CA 1.672 62.992 61.300 0.033 0.000 1.347 120 I CB -1.241 36.777 38.000 0.030 0.000 1.044 120 I HN 0.687 nan 8.210 nan 0.000 0.408 121 M N 1.260 120.891 119.600 0.051 0.000 2.254 121 M HA -0.006 4.479 4.480 0.009 0.000 0.265 121 M C 2.092 178.419 176.300 0.046 0.000 1.066 121 M CA 1.702 57.048 55.300 0.077 0.000 1.123 121 M CB -1.101 31.546 32.600 0.079 0.000 1.388 121 M HN 0.160 nan 8.290 nan 0.000 0.425 122 G N -0.445 108.367 108.800 0.019 0.000 2.446 122 G HA2 -0.220 3.745 3.960 0.009 0.000 0.217 122 G HA3 -0.220 3.745 3.960 0.009 0.000 0.217 122 G C 1.463 176.365 174.900 0.004 0.000 1.168 122 G CA 0.984 46.081 45.100 -0.004 0.000 0.771 122 G HN 0.584 nan 8.290 nan 0.000 0.551 123 E N -0.236 119.979 120.200 0.024 0.000 2.077 123 E HA -0.116 4.239 4.350 0.009 0.000 0.193 123 E C 2.524 179.152 176.600 0.046 0.000 0.989 123 E CA 0.676 57.095 56.400 0.032 0.000 0.800 123 E CB -0.124 29.596 29.700 0.033 0.000 0.746 123 E HN 0.383 nan 8.360 nan 0.000 0.452 124 R N 0.844 121.388 120.500 0.073 0.000 2.073 124 R HA -0.175 4.170 4.340 0.009 0.000 0.234 124 R C 2.468 178.855 176.300 0.145 0.000 1.134 124 R CA 1.077 57.255 56.100 0.131 0.000 0.952 124 R CB -0.275 30.139 30.300 0.190 0.000 0.850 124 R HN 0.134 nan 8.270 nan 0.000 0.433 125 L N 0.771 122.002 121.223 0.013 0.000 2.012 125 L HA -0.209 4.137 4.340 0.009 0.000 0.210 125 L C 2.178 178.979 176.870 -0.115 0.000 1.073 125 L CA 1.806 56.472 54.840 -0.290 0.000 0.748 125 L CB -0.745 41.051 42.059 -0.438 0.000 0.891 125 L HN 0.311 nan 8.230 nan 0.000 0.431 126 C N -0.528 118.762 119.300 -0.017 0.000 2.425 126 C HA -0.118 4.347 4.460 0.009 0.000 0.277 126 C C 2.878 177.922 174.990 0.089 0.000 1.280 126 C CA 1.029 60.108 59.018 0.101 0.000 1.744 126 C CB -1.105 26.698 27.740 0.105 0.000 1.989 126 C HN 0.601 nan 8.230 nan 0.000 0.491 127 R N 0.839 121.359 120.500 0.035 0.000 2.070 127 R HA -0.102 4.243 4.340 0.009 0.000 0.233 127 R C 2.020 178.322 176.300 0.004 0.000 1.137 127 R CA 1.643 57.734 56.100 -0.014 0.000 0.945 127 R CB -0.248 30.070 30.300 0.029 0.000 0.845 127 R HN 0.312 nan 8.270 nan 0.000 0.430 128 I N 0.942 121.581 120.570 0.115 0.000 2.286 128 I HA -0.202 3.973 4.170 0.009 0.000 0.248 128 I C 2.070 178.311 176.117 0.207 0.000 1.115 128 I CA 1.487 62.922 61.300 0.225 0.000 1.392 128 I CB -1.318 36.861 38.000 0.298 0.000 1.065 128 I HN 0.278 nan 8.210 nan 0.000 0.418 129 T N 0.179 114.784 114.554 0.085 0.000 2.708 129 T HA -0.245 4.110 4.350 0.009 0.000 0.266 129 T C 1.865 176.516 174.700 -0.081 0.000 1.037 129 T CA 1.498 63.641 62.100 0.071 0.000 1.146 129 T CB -0.212 68.731 68.868 0.124 0.000 0.865 129 T HN 0.381 nan 8.240 nan 0.000 0.435 130 Q N 0.357 119.901 119.800 -0.427 0.000 2.124 130 Q HA -0.163 4.183 4.340 0.009 0.000 0.202 130 Q C 2.132 177.714 176.000 -0.697 0.000 0.977 130 Q CA 1.186 56.398 55.803 -0.985 0.000 0.850 130 Q CB 0.045 27.880 28.738 -1.504 0.000 0.901 130 Q HN 0.352 nan 8.270 nan 0.000 0.429 131 E N 0.141 120.115 120.200 -0.376 0.000 2.150 131 E HA -0.129 4.226 4.350 0.009 0.000 0.193 131 E C 2.087 178.543 176.600 -0.240 0.000 0.985 131 E CA 1.288 57.532 56.400 -0.259 0.000 0.814 131 E CB -0.137 29.522 29.700 -0.068 0.000 0.752 131 E HN 0.473 nan 8.360 nan 0.000 0.466 132 S N 0.652 116.344 115.700 -0.015 0.000 2.423 132 S HA -0.115 4.360 4.470 0.009 0.000 0.231 132 S C 2.012 176.625 174.600 0.022 0.000 1.014 132 S CA 0.784 59.019 58.200 0.059 0.000 0.965 132 S CB -0.232 63.155 63.200 0.311 0.000 0.785 132 S HN 0.191 nan 8.310 nan 0.000 0.495 133 L N 0.275 121.498 121.223 -0.001 0.000 2.095 133 L HA 0.172 4.517 4.340 0.009 0.000 0.204 133 L C 2.207 179.198 176.870 0.202 0.000 1.080 133 L CA 1.583 56.478 54.840 0.090 0.000 0.759 133 L CB -1.095 41.007 42.059 0.071 0.000 0.914 133 L HN 0.168 nan 8.230 nan 0.000 0.439 134 Y N -0.056 120.206 120.300 -0.063 0.000 2.224 134 Y HA -0.223 4.331 4.550 0.006 0.000 0.289 134 Y C 2.603 178.451 175.900 -0.087 0.000 1.146 134 Y CA 1.377 59.434 58.100 -0.071 0.000 1.182 134 Y CB -0.923 37.471 38.460 -0.110 0.000 0.983 134 Y HN 0.279 nan 8.280 nan 0.000 0.524 135 L N -0.406 120.827 121.223 0.018 0.000 2.046 135 L HA -0.176 4.169 4.340 0.009 0.000 0.208 135 L C 2.405 179.284 176.870 0.014 0.000 1.077 135 L CA 1.665 56.463 54.840 -0.070 0.000 0.747 135 L CB -0.473 41.435 42.059 -0.251 0.000 0.896 135 L HN 0.139 nan 8.230 nan 0.000 0.432 136 A N 0.028 122.885 122.820 0.062 0.000 1.898 136 A HA -0.149 4.176 4.320 0.009 0.000 0.216 136 A C 2.161 179.813 177.584 0.112 0.000 1.181 136 A CA 1.630 53.731 52.037 0.107 0.000 0.620 136 A CB -0.796 18.299 19.000 0.157 0.000 0.819 136 A HN 0.515 nan 8.150 nan 0.000 0.442 137 L N -1.127 120.160 121.223 0.106 0.000 2.083 137 L HA -0.142 4.203 4.340 0.009 0.000 0.209 137 L C 2.643 179.542 176.870 0.049 0.000 1.083 137 L CA 1.225 56.107 54.840 0.069 0.000 0.752 137 L CB -0.413 41.668 42.059 0.037 0.000 0.899 137 L HN 0.318 nan 8.230 nan 0.000 0.433 138 R N -0.679 119.843 120.500 0.037 0.000 2.316 138 R HA 0.004 4.349 4.340 0.009 0.000 0.202 138 R C 2.016 178.417 176.300 0.168 0.000 1.029 138 R CA 0.668 56.797 56.100 0.049 0.000 1.018 138 R CB -0.006 30.283 30.300 -0.017 0.000 0.888 138 R HN 0.432 nan 8.270 nan 0.000 0.471 139 M N -0.014 119.662 119.600 0.127 0.000 2.466 139 M HA 0.036 4.521 4.480 0.009 0.000 0.265 139 M C 0.383 176.713 176.300 0.049 0.000 1.122 139 M CA 0.373 55.739 55.300 0.109 0.000 1.157 139 M CB 0.601 33.246 32.600 0.075 0.000 1.352 139 M HN -0.196 nan 8.290 nan 0.000 0.464 140 V N 4.205 124.164 119.914 0.075 0.000 2.509 140 V HA -0.058 4.067 4.120 0.009 0.000 0.297 140 V C 0.044 176.108 176.094 -0.050 0.000 1.014 140 V CA 0.672 63.004 62.300 0.053 0.000 1.127 140 V CB -1.214 30.659 31.823 0.082 0.000 0.925 140 V HN 0.410 nan 8.190 nan 0.000 0.480 141 K N 4.438 124.786 120.400 -0.087 0.000 2.639 141 K HA 0.484 4.809 4.320 0.009 0.000 0.279 141 K C -3.447 173.104 176.600 -0.081 0.000 0.976 141 K CA -1.894 54.301 56.287 -0.154 0.000 0.861 141 K CB 1.573 33.819 32.500 -0.424 0.000 1.436 141 K HN 0.204 nan 8.250 nan 0.000 0.400 142 P HA 0.043 nan 4.420 nan 0.000 0.265 142 P C 0.641 177.918 177.300 -0.037 0.000 1.187 142 P CA 1.790 64.875 63.100 -0.026 0.000 0.766 142 P CB 0.701 32.389 31.700 -0.020 0.000 0.820 143 G N 2.209 110.996 108.800 -0.021 0.000 2.345 143 G HA2 -0.217 3.748 3.960 0.009 0.000 0.218 143 G HA3 -0.217 3.748 3.960 0.009 0.000 0.218 143 G C 0.241 175.127 174.900 -0.023 0.000 1.058 143 G CA -0.363 44.723 45.100 -0.023 0.000 0.632 143 G HN 0.490 nan 8.290 nan 0.000 0.508 144 I N 1.867 122.421 120.570 -0.027 0.000 2.634 144 I HA 0.194 4.369 4.170 0.009 0.000 0.284 144 I C 0.422 176.529 176.117 -0.016 0.000 1.124 144 I CA -0.488 60.800 61.300 -0.021 0.000 1.417 144 I CB 0.874 38.860 38.000 -0.023 0.000 1.396 144 I HN 0.228 nan 8.210 nan 0.000 0.571 145 N N 4.770 123.457 118.700 -0.021 0.000 2.498 145 N HA 0.224 4.969 4.740 0.009 0.000 0.287 145 N C 0.778 176.257 175.510 -0.051 0.000 1.097 145 N CA -0.331 52.698 53.050 -0.036 0.000 0.973 145 N CB 1.730 40.196 38.487 -0.035 0.000 1.153 145 N HN 0.545 nan 8.380 nan 0.000 0.472 146 L N 2.393 123.563 121.223 -0.089 0.000 2.127 146 L HA -0.134 4.211 4.340 0.009 0.000 0.211 146 L C 2.493 179.297 176.870 -0.111 0.000 1.089 146 L CA 1.025 55.786 54.840 -0.130 0.000 0.757 146 L CB -0.206 41.725 42.059 -0.213 0.000 0.899 146 L HN 0.601 nan 8.230 nan 0.000 0.434 147 R N 0.502 120.943 120.500 -0.097 0.000 2.120 147 R HA -0.188 4.157 4.340 0.009 0.000 0.234 147 R C 2.023 178.292 176.300 -0.052 0.000 1.123 147 R CA 1.509 57.554 56.100 -0.092 0.000 0.975 147 R CB -0.009 30.246 30.300 -0.075 0.000 0.866 147 R HN 0.449 nan 8.270 nan 0.000 0.446 148 E N 0.137 120.319 120.200 -0.031 0.000 2.106 148 E HA -0.159 4.196 4.350 0.009 0.000 0.192 148 E C 2.028 178.636 176.600 0.014 0.000 0.984 148 E CA 1.293 57.691 56.400 -0.003 0.000 0.806 148 E CB -0.052 29.648 29.700 -0.000 0.000 0.750 148 E HN 0.407 nan 8.360 nan 0.000 0.458 149 I N 0.963 121.538 120.570 0.008 0.000 2.179 149 I HA -0.182 3.993 4.170 0.009 0.000 0.242 149 I C 2.571 178.720 176.117 0.053 0.000 1.088 149 I CA 1.261 62.584 61.300 0.039 0.000 1.357 149 I CB -0.543 37.481 38.000 0.040 0.000 1.051 149 I HN 0.162 nan 8.210 nan 0.000 0.409 150 G N 0.390 109.194 108.800 0.006 0.000 2.422 150 G HA2 -0.200 3.766 3.960 0.009 0.000 0.218 150 G HA3 -0.200 3.766 3.960 0.009 0.000 0.218 150 G C 1.849 176.793 174.900 0.073 0.000 1.146 150 G CA 0.776 45.888 45.100 0.018 0.000 0.769 150 G HN 0.488 nan 8.290 nan 0.000 0.547 151 A N 1.027 123.874 122.820 0.046 0.000 1.930 151 A HA 0.344 4.669 4.320 0.009 0.000 0.217 151 A C 2.759 180.403 177.584 0.101 0.000 1.175 151 A CA 2.041 54.123 52.037 0.074 0.000 0.627 151 A CB -0.594 18.434 19.000 0.046 0.000 0.815 151 A HN 0.688 nan 8.150 nan 0.000 0.443 152 A N -0.063 122.813 122.820 0.095 0.000 1.930 152 A HA -0.002 4.324 4.320 0.009 0.000 0.217 152 A C 2.095 179.776 177.584 0.162 0.000 1.175 152 A CA 1.347 53.450 52.037 0.111 0.000 0.627 152 A CB -0.520 18.529 19.000 0.081 0.000 0.815 152 A HN 0.479 nan 8.150 nan 0.000 0.443 153 I N -0.600 120.073 120.570 0.171 0.000 2.179 153 I HA -0.302 3.873 4.170 0.009 0.000 0.242 153 I C 2.829 179.100 176.117 0.256 0.000 1.088 153 I CA 1.850 63.285 61.300 0.226 0.000 1.357 153 I CB -0.374 37.766 38.000 0.234 0.000 1.051 153 I HN 0.542 nan 8.210 nan 0.000 0.409 154 Q N 1.200 121.133 119.800 0.221 0.000 2.050 154 Q HA -0.233 4.112 4.340 0.009 0.000 0.202 154 Q C 2.225 178.321 176.000 0.159 0.000 0.980 154 Q CA 1.457 57.379 55.803 0.198 0.000 0.840 154 Q CB 0.103 28.967 28.738 0.209 0.000 0.898 154 Q HN 0.265 nan 8.270 nan 0.000 0.424 155 K N 0.162 120.656 120.400 0.157 0.000 2.032 155 K HA -0.179 4.147 4.320 0.009 0.000 0.209 155 K C 1.917 178.604 176.600 0.144 0.000 1.048 155 K CA 1.339 57.704 56.287 0.129 0.000 0.927 155 K CB -0.666 31.909 32.500 0.126 0.000 0.712 155 K HN 0.279 nan 8.250 nan 0.000 0.441 156 F N 1.731 121.717 119.950 0.059 0.000 2.075 156 F HA -0.202 4.329 4.527 0.007 0.000 0.297 156 F C 2.173 178.007 175.800 0.057 0.000 1.113 156 F CA 1.102 59.133 58.000 0.052 0.000 1.218 156 F CB -0.557 38.477 39.000 0.058 0.000 0.984 156 F HN -0.270 nan 8.300 nan 0.000 0.472 157 V N 0.660 120.583 119.914 0.015 0.000 2.282 157 V HA -0.335 3.790 4.120 0.009 0.000 0.249 157 V C 2.333 178.373 176.094 -0.090 0.000 1.057 157 V CA 2.469 64.741 62.300 -0.047 0.000 1.032 157 V CB -0.752 31.156 31.823 0.143 0.000 0.645 157 V HN 0.387 nan 8.190 nan 0.000 0.447 158 E N -0.186 119.995 120.200 -0.033 0.000 2.150 158 E HA -0.125 4.231 4.350 0.009 0.000 0.193 158 E C 2.257 178.787 176.600 -0.118 0.000 0.985 158 E CA 1.094 57.466 56.400 -0.046 0.000 0.814 158 E CB -0.289 29.413 29.700 0.004 0.000 0.752 158 E HN 0.607 nan 8.360 nan 0.000 0.466 159 A N 1.178 123.914 122.820 -0.139 0.000 2.067 159 A HA -0.129 4.196 4.320 0.009 0.000 0.219 159 A C 1.583 179.014 177.584 -0.255 0.000 1.158 159 A CA 0.981 52.925 52.037 -0.154 0.000 0.661 159 A CB 0.015 18.957 19.000 -0.097 0.000 0.801 159 A HN 0.024 nan 8.150 nan 0.000 0.452 160 E N -0.920 119.044 120.200 -0.394 0.000 2.419 160 E HA 0.246 4.601 4.350 0.009 0.000 0.190 160 E C 0.987 177.217 176.600 -0.617 0.000 1.040 160 E CA 0.483 56.600 56.400 -0.472 0.000 0.900 160 E CB -0.261 29.085 29.700 -0.590 0.000 1.054 160 E HN 0.717 nan 8.360 nan 0.000 0.462 161 G N 0.901 109.416 108.800 -0.474 0.000 2.143 161 G HA2 -0.277 3.688 3.960 0.009 0.000 0.248 161 G HA3 -0.277 3.688 3.960 0.009 0.000 0.248 161 G C -0.037 174.532 174.900 -0.553 0.000 0.991 161 G CA 0.221 45.010 45.100 -0.519 0.000 0.689 161 G HN 0.174 nan 8.290 nan 0.000 0.522 162 F N 0.455 120.357 119.950 -0.080 0.000 2.661 162 F HA 0.848 5.380 4.527 0.009 0.000 0.347 162 F C 0.742 176.520 175.800 -0.037 0.000 1.086 162 F CA -0.961 57.007 58.000 -0.053 0.000 1.016 162 F CB 1.500 40.468 39.000 -0.052 0.000 1.368 162 F HN 0.347 nan 8.300 nan 0.000 0.505 163 S N -0.383 115.447 115.700 0.217 0.000 2.600 163 S HA 0.864 5.339 4.470 0.009 0.000 0.300 163 S C -1.409 173.243 174.600 0.087 0.000 1.087 163 S CA -0.750 57.514 58.200 0.106 0.000 0.965 163 S CB 1.687 64.926 63.200 0.065 0.000 1.089 163 S HN 0.347 nan 8.310 nan 0.000 0.496 164 V N 2.038 121.994 119.914 0.070 0.000 2.398 164 V HA 0.373 4.498 4.120 0.009 0.000 0.286 164 V C -0.105 176.016 176.094 0.046 0.000 1.026 164 V CA -0.856 61.495 62.300 0.086 0.000 0.868 164 V CB 1.509 33.422 31.823 0.149 0.000 0.982 164 V HN 0.830 nan 8.190 nan 0.000 0.443 165 V N 6.982 126.940 119.914 0.073 0.000 2.529 165 V HA 0.144 4.269 4.120 0.009 0.000 0.292 165 V C 1.459 177.615 176.094 0.104 0.000 1.028 165 V CA -0.004 62.340 62.300 0.074 0.000 1.074 165 V CB 0.746 32.627 31.823 0.097 0.000 0.958 165 V HN 0.828 nan 8.190 nan 0.000 0.481 166 R N 3.282 123.777 120.500 -0.008 0.000 2.090 166 R HA 0.017 4.363 4.340 0.009 0.000 0.219 166 R C 1.860 178.233 176.300 0.120 0.000 1.100 166 R CA 0.576 56.625 56.100 -0.086 0.000 0.991 166 R CB -0.071 29.998 30.300 -0.385 0.000 0.893 166 R HN 0.709 nan 8.270 nan 0.000 0.443 167 E N 0.010 120.270 120.200 0.101 0.000 2.160 167 E HA -0.112 4.244 4.350 0.009 0.000 0.195 167 E C -0.124 176.409 176.600 -0.111 0.000 0.991 167 E CA 1.188 57.600 56.400 0.020 0.000 0.810 167 E CB -0.120 29.605 29.700 0.042 0.000 0.742 167 E HN 0.227 nan 8.360 nan 0.000 0.466 168 Y N -1.084 119.277 120.300 0.102 0.000 2.487 168 Y HA 0.463 5.013 4.550 -0.000 0.000 0.337 168 Y C 0.295 176.316 175.900 0.201 0.000 1.076 168 Y CA -1.425 56.751 58.100 0.127 0.000 1.115 168 Y CB 1.426 39.932 38.460 0.078 0.000 1.235 168 Y HN 0.055 nan 8.280 nan 0.000 0.468 169 C N -1.022 118.464 119.300 0.310 0.000 3.336 169 C HA 0.952 5.417 4.460 0.009 0.000 0.339 169 C C 0.531 175.668 174.990 0.244 0.000 1.468 169 C CA -0.839 58.277 59.018 0.163 0.000 1.287 169 C CB 1.086 28.787 27.740 -0.065 0.000 1.682 169 C HN 1.088 nan 8.230 nan 0.000 0.451 170 G N -0.177 108.650 108.800 0.044 0.000 2.653 170 G HA2 0.621 4.586 3.960 0.009 0.000 0.265 170 G HA3 0.621 4.586 3.960 0.009 0.000 0.265 170 G C -0.726 174.217 174.900 0.072 0.000 1.237 170 G CA 0.403 45.557 45.100 0.089 0.000 0.946 170 G HN 1.659 nan 8.290 nan 0.000 0.522 171 H N -3.902 115.249 119.070 0.135 0.000 2.987 171 H HA 0.563 5.244 4.556 0.207 0.000 0.316 171 H C 0.165 175.588 175.328 0.157 0.000 1.380 171 H CA -0.634 55.474 56.048 0.099 0.000 1.160 171 H CB 0.389 30.223 29.762 0.120 0.000 1.865 171 H HN 0.849 nan 8.280 nan 0.000 0.521 172 G N 0.098 109.064 108.800 0.278 0.000 2.664 172 G HA2 0.426 4.391 3.960 0.009 0.000 0.242 172 G HA3 0.426 4.391 3.960 0.009 0.000 0.242 172 G C -0.580 174.506 174.900 0.311 0.000 1.225 172 G CA 0.020 45.285 45.100 0.276 0.000 0.849 172 G HN 0.905 nan 8.290 nan 0.000 0.581 173 I N -0.657 120.054 120.570 0.234 0.000 2.882 173 I HA 0.609 4.785 4.170 0.009 0.000 0.298 173 I C 0.325 176.556 176.117 0.190 0.000 1.462 173 I CA 0.192 61.607 61.300 0.191 0.000 1.000 173 I CB 1.768 39.890 38.000 0.204 0.000 1.340 173 I HN 1.013 nan 8.210 nan 0.000 0.462 174 G N 4.718 113.631 108.800 0.189 0.000 2.528 174 G HA2 0.098 4.063 3.960 0.009 0.000 0.078 174 G HA3 0.098 4.063 3.960 0.009 0.000 0.078 174 G C 0.173 175.155 174.900 0.137 0.000 1.008 174 G CA -0.309 44.981 45.100 0.317 0.000 1.309 174 G HN 0.512 nan 8.290 nan 0.000 0.564 175 R N 0.721 121.110 120.500 -0.186 0.000 2.193 175 R HA 0.206 4.551 4.340 0.009 0.000 0.213 175 R C 1.254 177.561 176.300 0.011 0.000 1.055 175 R CA 0.752 56.640 56.100 -0.352 0.000 0.995 175 R CB 0.066 30.103 30.300 -0.439 0.000 0.893 175 R HN 0.389 nan 8.270 nan 0.000 0.459 176 G N -0.600 108.190 108.800 -0.018 0.000 2.400 176 G HA2 0.194 4.159 3.960 0.009 0.000 0.333 176 G HA3 0.194 4.159 3.960 0.009 0.000 0.333 176 G C -0.136 174.554 174.900 -0.351 0.000 1.143 176 G CA -0.645 44.419 45.100 -0.059 0.000 0.914 176 G HN -0.073 nan 8.290 nan 0.000 0.480 177 F N 1.102 120.625 119.950 -0.711 0.000 2.051 177 F HA 0.023 4.554 4.527 0.007 0.000 0.296 177 F C 0.865 176.237 175.800 -0.713 0.000 1.122 177 F CA 0.873 58.310 58.000 -0.937 0.000 1.201 177 F CB -0.358 38.290 39.000 -0.585 0.000 0.978 177 F HN 0.410 nan 8.300 nan 0.000 0.472 178 H N -0.010 118.952 119.070 -0.179 0.000 2.587 178 H HA 0.493 4.900 4.556 -0.248 0.000 0.325 178 H C -0.627 174.678 175.328 -0.038 0.000 1.012 178 H CA -0.711 55.181 56.048 -0.261 0.000 1.213 178 H CB 0.963 30.443 29.762 -0.469 0.000 1.431 178 H HN 0.168 nan 8.280 nan 0.000 0.492 179 E N 1.382 121.670 120.200 0.147 0.000 2.423 179 E HA 0.277 4.632 4.350 0.009 0.000 0.269 179 E C -0.421 176.256 176.600 0.129 0.000 0.948 179 E CA -1.265 55.210 56.400 0.124 0.000 0.802 179 E CB 1.841 31.610 29.700 0.115 0.000 1.339 179 E HN 0.432 nan 8.360 nan 0.000 0.445 180 E N 2.123 122.377 120.200 0.091 0.000 2.404 180 E HA 0.134 4.489 4.350 0.009 0.000 0.261 180 E C -1.988 174.656 176.600 0.073 0.000 1.074 180 E CA -1.103 55.335 56.400 0.063 0.000 0.917 180 E CB 0.272 29.996 29.700 0.040 0.000 0.965 180 E HN 0.293 nan 8.360 nan 0.000 0.433 181 P HA 0.215 nan 4.420 nan 0.000 0.289 181 P C -0.895 176.376 177.300 -0.048 0.000 1.300 181 P CA -0.690 62.386 63.100 -0.039 0.000 0.828 181 P CB 1.064 32.699 31.700 -0.107 0.000 1.235 182 Q N -0.405 119.353 119.800 -0.069 0.000 2.288 182 Q HA 0.354 4.699 4.340 0.009 0.000 0.254 182 Q C -0.602 175.297 176.000 -0.168 0.000 0.932 182 Q CA -0.484 55.278 55.803 -0.067 0.000 0.902 182 Q CB 1.029 29.727 28.738 -0.067 0.000 1.203 182 Q HN 0.151 nan 8.270 nan 0.000 0.415 183 V N 4.815 124.621 119.914 -0.180 0.000 2.220 183 V HA 0.144 4.269 4.120 0.009 0.000 0.265 183 V C -0.377 175.479 176.094 -0.396 0.000 1.078 183 V CA -0.524 61.603 62.300 -0.289 0.000 0.872 183 V CB 0.106 31.776 31.823 -0.255 0.000 1.121 183 V HN 0.596 nan 8.190 nan 0.000 0.460 184 L N 2.915 123.918 121.223 -0.368 0.000 2.467 184 L HA 0.261 4.607 4.340 0.009 0.000 0.270 184 L C 1.024 177.653 176.870 -0.403 0.000 1.205 184 L CA 0.681 55.269 54.840 -0.420 0.000 0.828 184 L CB -0.150 41.587 42.059 -0.537 0.000 1.101 184 L HN 0.556 nan 8.230 nan 0.000 0.479 185 H N 1.431 120.564 119.070 0.106 0.000 2.487 185 H HA 0.287 4.847 4.556 0.007 0.000 0.290 185 H C -1.079 174.395 175.328 0.242 0.000 1.081 185 H CA -0.188 55.956 56.048 0.160 0.000 1.116 185 H CB -0.120 29.758 29.762 0.194 0.000 1.560 185 H HN 0.552 nan 8.280 nan 0.000 0.548 186 Y N -3.299 117.060 120.300 0.098 0.000 2.670 186 Y HA 0.348 4.902 4.550 0.007 0.000 0.334 186 Y C -1.348 174.577 175.900 0.042 0.000 1.185 186 Y CA -1.786 56.363 58.100 0.081 0.000 1.053 186 Y CB 1.050 39.558 38.460 0.080 0.000 1.298 186 Y HN -0.188 nan 8.280 nan 0.000 0.459 187 D N 1.822 122.290 120.400 0.114 0.000 2.317 187 D HA 0.278 4.923 4.640 0.009 0.000 0.252 187 D C -1.010 175.279 176.300 -0.019 0.000 1.174 187 D CA 0.610 54.608 54.000 -0.003 0.000 0.866 187 D CB 1.402 42.242 40.800 0.066 0.000 1.127 187 D HN 0.639 nan 8.370 nan 0.000 0.467 188 S N 3.418 119.014 115.700 -0.174 0.000 2.538 188 S HA 0.338 4.813 4.470 0.009 0.000 0.288 188 S C 0.947 175.509 174.600 -0.063 0.000 1.108 188 S CA -0.736 57.400 58.200 -0.108 0.000 0.971 188 S CB 1.308 64.342 63.200 -0.276 0.000 1.041 188 S HN 0.479 nan 8.310 nan 0.000 0.483 189 R N 1.946 122.439 120.500 -0.011 0.000 2.237 189 R HA 0.003 4.349 4.340 0.009 0.000 0.219 189 R C 1.427 177.710 176.300 -0.028 0.000 1.080 189 R CA 1.279 57.371 56.100 -0.013 0.000 0.995 189 R CB -0.002 30.302 30.300 0.006 0.000 0.875 189 R HN 0.719 nan 8.270 nan 0.000 0.462 190 E N -0.163 120.015 120.200 -0.038 0.000 2.208 190 E HA -0.042 4.313 4.350 0.009 0.000 0.193 190 E C 0.037 176.597 176.600 -0.066 0.000 0.988 190 E CA 0.687 57.060 56.400 -0.044 0.000 0.828 190 E CB 0.199 29.874 29.700 -0.041 0.000 0.763 190 E HN 0.127 nan 8.360 nan 0.000 0.478 191 T N 1.851 116.348 114.554 -0.095 0.000 2.794 191 T HA 0.201 4.557 4.350 0.009 0.000 0.296 191 T C -0.048 174.604 174.700 -0.081 0.000 0.949 191 T CA -0.256 61.779 62.100 -0.108 0.000 1.101 191 T CB 0.475 69.248 68.868 -0.158 0.000 0.905 191 T HN -0.028 nan 8.240 nan 0.000 0.516 192 N N 3.076 121.732 118.700 -0.073 0.000 2.839 192 N HA 0.210 4.955 4.740 0.009 0.000 0.230 192 N C -1.846 173.630 175.510 -0.056 0.000 1.388 192 N CA -0.278 52.739 53.050 -0.056 0.000 0.747 192 N CB 0.735 39.198 38.487 -0.040 0.000 1.411 192 N HN 0.312 nan 8.380 nan 0.000 0.556 193 V N 2.244 122.117 119.914 -0.068 0.000 2.447 193 V HA 0.396 4.521 4.120 0.009 0.000 0.292 193 V C -0.011 176.051 176.094 -0.053 0.000 1.021 193 V CA -0.809 61.452 62.300 -0.066 0.000 0.850 193 V CB 1.807 33.569 31.823 -0.100 0.000 1.005 193 V HN 0.215 nan 8.190 nan 0.000 0.426 194 V N 6.449 126.344 119.914 -0.031 0.000 2.455 194 V HA 0.282 4.408 4.120 0.009 0.000 0.273 194 V C 0.445 176.537 176.094 -0.003 0.000 1.045 194 V CA -0.240 62.049 62.300 -0.018 0.000 0.976 194 V CB 1.139 32.955 31.823 -0.012 0.000 0.993 194 V HN 0.618 nan 8.190 nan 0.000 0.475 195 L N 5.927 127.156 121.223 0.009 0.000 2.461 195 L HA 0.347 4.692 4.340 0.009 0.000 0.272 195 L C 0.305 177.199 176.870 0.040 0.000 1.197 195 L CA 0.212 55.081 54.840 0.049 0.000 0.836 195 L CB 0.308 42.421 42.059 0.090 0.000 1.105 195 L HN 0.617 nan 8.230 nan 0.000 0.477 196 K N 3.139 123.573 120.400 0.057 0.000 2.477 196 K HA 0.458 4.783 4.320 0.009 0.000 0.255 196 K C -2.563 174.063 176.600 0.042 0.000 0.952 196 K CA -1.787 54.522 56.287 0.038 0.000 0.826 196 K CB 2.180 34.700 32.500 0.033 0.000 1.331 196 K HN 0.304 nan 8.250 nan 0.000 0.437 197 P HA -0.046 nan 4.420 nan 0.000 0.268 197 P C 0.445 177.757 177.300 0.020 0.000 1.205 197 P CA 0.792 63.900 63.100 0.013 0.000 0.771 197 P CB 0.850 32.551 31.700 0.003 0.000 0.858 198 G N 1.747 110.554 108.800 0.011 0.000 2.254 198 G HA2 -0.234 3.732 3.960 0.009 0.000 0.225 198 G HA3 -0.234 3.732 3.960 0.009 0.000 0.225 198 G C 0.256 175.179 174.900 0.038 0.000 1.003 198 G CA -0.135 44.975 45.100 0.017 0.000 0.622 198 G HN 0.480 nan 8.290 nan 0.000 0.507 199 M N 2.387 122.026 119.600 0.065 0.000 2.239 199 M HA 0.444 4.929 4.480 0.009 0.000 0.348 199 M C 0.722 177.066 176.300 0.073 0.000 1.239 199 M CA 1.135 56.511 55.300 0.127 0.000 1.114 199 M CB 0.818 33.551 32.600 0.222 0.000 1.641 199 M HN 0.461 nan 8.290 nan 0.000 0.453 200 T N 1.424 116.044 114.554 0.110 0.000 2.841 200 T HA 0.806 5.161 4.350 0.009 0.000 0.285 200 T C -0.805 173.970 174.700 0.127 0.000 0.991 200 T CA -0.775 61.322 62.100 -0.006 0.000 0.966 200 T CB 1.022 69.910 68.868 0.033 0.000 0.962 200 T HN 0.599 nan 8.240 nan 0.000 0.438 201 F N -1.044 118.922 119.950 0.027 0.000 2.831 201 F HA 0.843 5.359 4.527 -0.017 0.000 0.318 201 F C -0.613 175.164 175.800 -0.037 0.000 1.174 201 F CA -1.063 56.934 58.000 -0.004 0.000 0.918 201 F CB 0.834 39.832 39.000 -0.003 0.000 1.364 201 F HN 0.740 nan 8.300 nan 0.000 0.475 202 T N -0.518 114.161 114.554 0.209 0.000 2.940 202 T HA 0.841 5.196 4.350 0.009 0.000 0.288 202 T C -0.914 173.940 174.700 0.257 0.000 1.033 202 T CA -0.658 61.494 62.100 0.087 0.000 1.033 202 T CB 1.714 70.470 68.868 -0.187 0.000 1.079 202 T HN 0.740 nan 8.240 nan 0.000 0.496 203 I N 2.095 122.817 120.570 0.254 0.000 2.478 203 I HA 0.359 4.534 4.170 0.009 0.000 0.287 203 I C -0.233 176.046 176.117 0.270 0.000 1.042 203 I CA -0.667 60.843 61.300 0.350 0.000 1.067 203 I CB 1.899 40.096 38.000 0.328 0.000 1.233 203 I HN 0.927 nan 8.210 nan 0.000 0.431 204 E N 6.697 127.098 120.200 0.334 0.000 3.909 204 E HA 0.282 4.638 4.350 0.009 0.000 0.236 204 E C -2.867 173.529 176.600 -0.340 0.000 1.222 204 E CA -1.647 54.789 56.400 0.059 0.000 1.205 204 E CB 0.810 30.605 29.700 0.158 0.000 1.249 204 E HN 0.213 nan 8.360 nan 0.000 0.411 205 P HA -0.048 nan 4.420 nan 0.000 0.262 205 P C -0.479 176.680 177.300 -0.237 0.000 1.182 205 P CA 0.342 63.007 63.100 -0.724 0.000 0.761 205 P CB 0.706 32.210 31.700 -0.327 0.000 0.795 206 M N 3.280 122.800 119.600 -0.133 0.000 2.167 206 M HA 0.329 4.815 4.480 0.009 0.000 0.333 206 M C -0.573 175.715 176.300 -0.020 0.000 1.030 206 M CA -0.713 54.558 55.300 -0.048 0.000 0.963 206 M CB 1.918 34.511 32.600 -0.012 0.000 1.589 206 M HN 0.051 nan 8.290 nan 0.000 0.431 207 V N 3.826 123.714 119.914 -0.044 0.000 2.487 207 V HA 0.478 4.603 4.120 0.009 0.000 0.298 207 V C -0.542 175.482 176.094 -0.118 0.000 1.028 207 V CA -1.045 61.226 62.300 -0.048 0.000 0.860 207 V CB 1.883 33.677 31.823 -0.049 0.000 0.991 207 V HN 0.753 nan 8.190 nan 0.000 0.427 208 N N 2.610 121.265 118.700 -0.075 0.000 2.473 208 N HA 0.526 5.272 4.740 0.009 0.000 0.291 208 N C 0.902 176.344 175.510 -0.113 0.000 1.083 208 N CA -0.103 52.892 53.050 -0.090 0.000 0.951 208 N CB 2.098 40.571 38.487 -0.024 0.000 1.164 208 N HN 0.720 nan 8.380 nan 0.000 0.480 209 A N 1.240 123.964 122.820 -0.159 0.000 1.969 209 A HA 0.119 4.444 4.320 0.009 0.000 0.218 209 A C 1.322 179.019 177.584 0.188 0.000 1.169 209 A CA 1.670 53.677 52.037 -0.050 0.000 0.635 209 A CB -0.527 18.437 19.000 -0.061 0.000 0.810 209 A HN 0.655 nan 8.150 nan 0.000 0.445 210 G N -0.524 108.324 108.800 0.081 0.000 3.434 210 G HA2 0.402 4.368 3.960 0.009 0.000 0.192 210 G HA3 0.402 4.368 3.960 0.009 0.000 0.192 210 G C -0.050 174.888 174.900 0.063 0.000 1.704 210 G CA -0.507 44.639 45.100 0.076 0.000 0.936 210 G HN 0.347 nan 8.290 nan 0.000 0.623 211 K N 0.667 121.088 120.400 0.034 0.000 2.098 211 K HA 0.206 4.531 4.320 0.009 0.000 0.257 211 K C 1.285 177.894 176.600 0.015 0.000 0.999 211 K CA -0.315 55.985 56.287 0.023 0.000 0.924 211 K CB 1.752 34.260 32.500 0.012 0.000 1.028 211 K HN 0.528 nan 8.250 nan 0.000 0.466 212 K N 0.319 120.723 120.400 0.007 0.000 2.288 212 K HA -0.053 4.272 4.320 0.009 0.000 0.201 212 K C -0.265 176.332 176.600 -0.005 0.000 1.048 212 K CA 0.934 57.219 56.287 -0.003 0.000 0.956 212 K CB 0.074 32.559 32.500 -0.026 0.000 0.746 212 K HN 0.356 nan 8.250 nan 0.000 0.461 213 E N 1.906 122.104 120.200 -0.004 0.000 2.442 213 E HA 0.100 4.455 4.350 0.009 0.000 0.262 213 E C 0.207 176.813 176.600 0.010 0.000 1.004 213 E CA 0.190 56.590 56.400 0.001 0.000 0.928 213 E CB 0.485 30.185 29.700 0.000 0.000 0.937 213 E HN 0.459 nan 8.360 nan 0.000 0.446 214 I N -1.249 119.333 120.570 0.021 0.000 3.294 214 I HA 0.742 4.917 4.170 0.009 0.000 0.311 214 I C -0.480 175.656 176.117 0.033 0.000 1.111 214 I CA -1.349 59.967 61.300 0.027 0.000 0.976 214 I CB 1.948 39.975 38.000 0.046 0.000 1.260 214 I HN 0.062 nan 8.210 nan 0.000 0.474 215 R N 0.525 121.046 120.500 0.034 0.000 2.643 215 R HA 0.512 4.857 4.340 0.009 0.000 0.269 215 R C -1.595 174.731 176.300 0.045 0.000 1.037 215 R CA -0.785 55.337 56.100 0.037 0.000 0.894 215 R CB 2.198 32.512 30.300 0.024 0.000 1.238 215 R HN 0.824 nan 8.270 nan 0.000 0.459 216 T N 3.022 117.607 114.554 0.051 0.000 2.771 216 T HA 0.424 4.779 4.350 0.009 0.000 0.281 216 T C 0.707 175.436 174.700 0.048 0.000 0.982 216 T CA -0.730 61.407 62.100 0.061 0.000 0.978 216 T CB 0.891 69.802 68.868 0.073 0.000 0.930 216 T HN 0.166 nan 8.240 nan 0.000 0.447 217 M N 2.282 121.918 119.600 0.060 0.000 2.167 217 M HA 0.230 4.715 4.480 0.009 0.000 0.300 217 M C 1.669 177.998 176.300 0.047 0.000 1.171 217 M CA 0.090 55.422 55.300 0.055 0.000 1.171 217 M CB -0.096 32.547 32.600 0.071 0.000 1.396 217 M HN 0.592 nan 8.290 nan 0.000 0.466 218 K N 0.622 121.045 120.400 0.039 0.000 2.211 218 K HA -0.194 4.131 4.320 0.009 0.000 0.204 218 K C 0.983 177.605 176.600 0.037 0.000 1.047 218 K CA 1.723 58.027 56.287 0.029 0.000 0.935 218 K CB -0.318 32.197 32.500 0.025 0.000 0.728 218 K HN 0.678 nan 8.250 nan 0.000 0.452 219 D N -0.467 119.976 120.400 0.072 0.000 2.378 219 D HA -0.063 4.582 4.640 0.009 0.000 0.222 219 D C 1.186 177.539 176.300 0.088 0.000 0.980 219 D CA 0.980 55.048 54.000 0.114 0.000 0.907 219 D CB -0.231 40.676 40.800 0.179 0.000 0.899 219 D HN 0.267 nan 8.370 nan 0.000 0.527 220 G N -1.137 107.670 108.800 0.011 0.000 2.184 220 G HA2 -0.333 3.632 3.960 0.009 0.000 0.264 220 G HA3 -0.333 3.632 3.960 0.009 0.000 0.264 220 G C 0.594 175.340 174.900 -0.256 0.000 0.975 220 G CA 0.475 45.485 45.100 -0.150 0.000 0.642 220 G HN 0.443 nan 8.290 nan 0.000 0.536 221 W N -0.274 121.119 121.300 0.155 0.000 3.517 221 W HA 0.312 4.965 4.660 -0.012 0.000 0.234 221 W C 1.272 177.914 176.519 0.204 0.000 0.972 221 W CA 0.576 58.062 57.345 0.234 0.000 2.002 221 W CB -0.146 29.476 29.460 0.270 0.000 1.018 221 W HN 0.119 nan 8.180 nan 0.000 0.712 222 T N 3.085 117.876 114.554 0.396 0.000 2.792 222 T HA 0.206 4.561 4.350 0.009 0.000 0.286 222 T C -0.110 174.665 174.700 0.125 0.000 0.970 222 T CA 0.308 62.544 62.100 0.226 0.000 1.187 222 T CB 0.247 69.213 68.868 0.162 0.000 0.915 222 T HN -0.317 nan 8.240 nan 0.000 0.529 223 V N 5.427 125.367 119.914 0.042 0.000 2.459 223 V HA 0.468 4.594 4.120 0.009 0.000 0.295 223 V C 0.235 176.306 176.094 -0.038 0.000 1.029 223 V CA -0.742 61.539 62.300 -0.032 0.000 0.874 223 V CB 1.629 33.323 31.823 -0.215 0.000 0.985 223 V HN 0.751 nan 8.190 nan 0.000 0.438 224 K N 1.534 121.926 120.400 -0.012 0.000 2.400 224 K HA 0.610 4.935 4.320 0.009 0.000 0.246 224 K C -0.218 176.376 176.600 -0.011 0.000 0.995 224 K CA -0.802 55.477 56.287 -0.013 0.000 0.840 224 K CB 2.160 34.662 32.500 0.003 0.000 1.293 224 K HN 0.774 nan 8.250 nan 0.000 0.445 225 T N -1.218 113.327 114.554 -0.015 0.000 2.901 225 T HA 0.081 4.436 4.350 0.009 0.000 0.301 225 T C 1.047 175.747 174.700 -0.000 0.000 1.012 225 T CA -0.375 61.720 62.100 -0.009 0.000 1.135 225 T CB 1.164 70.023 68.868 -0.014 0.000 0.936 225 T HN 0.635 nan 8.240 nan 0.000 0.539 226 K N 1.325 121.728 120.400 0.004 0.000 2.103 226 K HA -0.169 4.157 4.320 0.009 0.000 0.207 226 K C 1.348 177.951 176.600 0.005 0.000 1.048 226 K CA 1.862 58.153 56.287 0.007 0.000 0.930 226 K CB -0.154 32.350 32.500 0.007 0.000 0.716 226 K HN 0.870 nan 8.250 nan 0.000 0.444 227 D N -0.535 119.867 120.400 0.005 0.000 2.328 227 D HA -0.040 4.605 4.640 0.009 0.000 0.221 227 D C -0.279 176.024 176.300 0.005 0.000 1.072 227 D CA -0.016 53.987 54.000 0.006 0.000 0.850 227 D CB -0.049 40.756 40.800 0.008 0.000 0.922 227 D HN 0.148 nan 8.370 nan 0.000 0.516 228 R N -0.472 120.029 120.500 0.002 0.000 3.770 228 R HA -0.153 4.192 4.340 0.009 0.000 0.305 228 R C -0.161 176.137 176.300 -0.003 0.000 1.184 228 R CA 0.865 56.965 56.100 -0.001 0.000 0.823 228 R CB -2.859 27.442 30.300 0.002 0.000 1.285 228 R HN 0.511 nan 8.270 nan 0.000 0.499 229 S N -0.056 115.641 115.700 -0.005 0.000 2.632 229 S HA 0.566 5.041 4.470 0.009 0.000 0.267 229 S C 0.773 175.356 174.600 -0.027 0.000 1.276 229 S CA -1.060 57.135 58.200 -0.008 0.000 0.998 229 S CB 1.390 64.592 63.200 0.003 0.000 0.953 229 S HN 0.255 nan 8.310 nan 0.000 0.547 230 L N 1.672 122.871 121.223 -0.041 0.000 2.461 230 L HA 0.373 4.718 4.340 0.009 0.000 0.272 230 L C 0.657 177.466 176.870 -0.102 0.000 1.197 230 L CA -0.097 54.703 54.840 -0.067 0.000 0.836 230 L CB 0.883 42.895 42.059 -0.078 0.000 1.105 230 L HN 0.781 nan 8.230 nan 0.000 0.477 231 S N 1.215 116.856 115.700 -0.099 0.000 2.547 231 S HA 0.826 5.301 4.470 0.009 0.000 0.281 231 S C -0.849 173.682 174.600 -0.116 0.000 1.118 231 S CA -0.429 57.704 58.200 -0.112 0.000 0.947 231 S CB 1.662 64.812 63.200 -0.083 0.000 1.053 231 S HN 0.716 nan 8.310 nan 0.000 0.482 232 A N 3.015 125.757 122.820 -0.130 0.000 2.423 232 A HA 0.903 5.228 4.320 0.009 0.000 0.304 232 A C -0.885 176.642 177.584 -0.095 0.000 1.104 232 A CA -0.654 51.313 52.037 -0.118 0.000 0.757 232 A CB 1.853 20.793 19.000 -0.101 0.000 1.313 232 A HN 0.797 nan 8.150 nan 0.000 0.423 233 Q N 0.110 119.826 119.800 -0.139 0.000 2.386 233 Q HA 0.609 4.954 4.340 0.009 0.000 0.274 233 Q C -2.436 173.422 176.000 -0.237 0.000 1.011 233 Q CA -0.441 55.297 55.803 -0.108 0.000 0.867 233 Q CB 1.757 30.435 28.738 -0.100 0.000 1.409 233 Q HN 0.721 nan 8.270 nan 0.000 0.395 234 Y N 0.574 120.801 120.300 -0.122 0.000 2.524 234 Y HA 0.503 5.057 4.550 0.006 0.000 0.347 234 Y C -0.747 175.074 175.900 -0.132 0.000 1.005 234 Y CA -0.630 57.379 58.100 -0.152 0.000 1.025 234 Y CB 2.537 40.886 38.460 -0.184 0.000 1.275 234 Y HN 0.685 nan 8.280 nan 0.000 0.460 235 E N 1.937 122.120 120.200 -0.028 0.000 2.331 235 E HA 0.453 4.809 4.350 0.009 0.000 0.275 235 E C -1.959 174.565 176.600 -0.126 0.000 0.895 235 E CA -0.689 55.701 56.400 -0.017 0.000 0.753 235 E CB 1.524 31.245 29.700 0.035 0.000 1.216 235 E HN 0.683 nan 8.360 nan 0.000 0.434 236 H N 1.106 120.240 119.070 0.107 0.000 2.895 236 H HA 0.403 4.962 4.556 0.005 0.000 0.373 236 H C -1.012 174.339 175.328 0.037 0.000 1.174 236 H CA -0.500 55.593 56.048 0.076 0.000 1.144 236 H CB 2.378 32.188 29.762 0.078 0.000 1.793 236 H HN 0.438 nan 8.280 nan 0.000 0.551 237 T N 3.887 118.546 114.554 0.176 0.000 2.824 237 T HA 0.588 4.943 4.350 0.009 0.000 0.280 237 T C 0.579 175.256 174.700 -0.038 0.000 0.995 237 T CA -0.590 61.540 62.100 0.049 0.000 1.009 237 T CB 0.511 69.416 68.868 0.060 0.000 0.955 237 T HN 0.499 nan 8.240 nan 0.000 0.452 238 I N -0.359 120.113 120.570 -0.165 0.000 3.264 238 I HA 0.921 5.096 4.170 0.009 0.000 0.315 238 I C -1.416 174.517 176.117 -0.307 0.000 1.154 238 I CA -1.337 59.820 61.300 -0.239 0.000 0.962 238 I CB 2.184 40.007 38.000 -0.296 0.000 1.265 238 I HN 0.420 nan 8.210 nan 0.000 0.463 239 V N 3.000 122.764 119.914 -0.250 0.000 2.638 239 V HA 0.516 4.641 4.120 0.009 0.000 0.306 239 V C -0.646 175.339 176.094 -0.180 0.000 1.052 239 V CA -0.529 61.649 62.300 -0.203 0.000 0.885 239 V CB 2.082 33.835 31.823 -0.116 0.000 0.999 239 V HN 0.619 nan 8.190 nan 0.000 0.424 240 V N 6.590 126.416 119.914 -0.146 0.000 2.508 240 V HA 0.378 4.503 4.120 0.009 0.000 0.281 240 V C 0.929 176.997 176.094 -0.043 0.000 1.041 240 V CA 0.612 62.869 62.300 -0.072 0.000 1.016 240 V CB 1.151 32.980 31.823 0.010 0.000 0.984 240 V HN 1.098 nan 8.190 nan 0.000 0.478 241 T N 0.410 114.942 114.554 -0.036 0.000 2.910 241 T HA 0.282 4.637 4.350 0.009 0.000 0.279 241 T C 0.762 175.453 174.700 -0.016 0.000 0.989 241 T CA -0.692 61.392 62.100 -0.026 0.000 0.968 241 T CB 1.097 69.951 68.868 -0.024 0.000 1.135 241 T HN 0.511 nan 8.240 nan 0.000 0.562 242 D N 1.058 121.451 120.400 -0.012 0.000 2.221 242 D HA -0.073 4.572 4.640 0.009 0.000 0.204 242 D C 1.003 177.297 176.300 -0.009 0.000 0.982 242 D CA 1.562 55.557 54.000 -0.008 0.000 0.857 242 D CB -0.231 40.565 40.800 -0.006 0.000 0.934 242 D HN 0.805 nan 8.370 nan 0.000 0.475 243 N N -1.331 117.368 118.700 -0.002 0.000 2.307 243 N HA 0.344 5.090 4.740 0.009 0.000 0.248 243 N C 0.473 176.005 175.510 0.037 0.000 1.322 243 N CA 0.046 53.101 53.050 0.008 0.000 0.861 243 N CB 1.215 39.722 38.487 0.034 0.000 1.303 243 N HN 0.098 nan 8.380 nan 0.000 0.498 244 G N -0.507 108.298 108.800 0.009 0.000 2.601 244 G HA2 0.343 4.308 3.960 0.009 0.000 0.080 244 G HA3 0.343 4.308 3.960 0.009 0.000 0.080 244 G C -1.703 173.201 174.900 0.007 0.000 1.046 244 G CA -0.099 45.033 45.100 0.054 0.000 1.143 244 G HN 0.931 nan 8.290 nan 0.000 0.507 245 C N -0.983 118.322 119.300 0.010 0.000 3.311 245 C HA 0.870 5.336 4.460 0.009 0.000 0.325 245 C C -1.096 173.853 174.990 -0.068 0.000 1.352 245 C CA -0.563 58.425 59.018 -0.050 0.000 1.308 245 C CB 1.259 28.954 27.740 -0.074 0.000 1.619 245 C HN 1.118 nan 8.230 nan 0.000 0.469 246 E N 1.265 121.406 120.200 -0.099 0.000 2.199 246 E HA 0.624 4.979 4.350 0.009 0.000 0.265 246 E C -1.049 175.471 176.600 -0.134 0.000 0.882 246 E CA -0.621 55.716 56.400 -0.105 0.000 0.759 246 E CB 1.276 30.922 29.700 -0.089 0.000 1.148 246 E HN 0.706 nan 8.360 nan 0.000 0.412 247 I N 6.359 126.834 120.570 -0.158 0.000 2.379 247 I HA 0.031 4.206 4.170 0.009 0.000 0.290 247 I C 1.027 177.051 176.117 -0.155 0.000 1.063 247 I CA -0.020 61.158 61.300 -0.205 0.000 1.351 247 I CB 0.728 38.524 38.000 -0.340 0.000 1.410 247 I HN 0.636 nan 8.210 nan 0.000 0.505 248 L N 4.812 125.971 121.223 -0.105 0.000 2.509 248 L HA 0.019 4.364 4.340 0.009 0.000 0.222 248 L C 1.419 178.282 176.870 -0.011 0.000 1.123 248 L CA 0.515 55.322 54.840 -0.055 0.000 0.856 248 L CB -0.455 41.581 42.059 -0.038 0.000 0.985 248 L HN 0.741 nan 8.230 nan 0.000 0.456 249 T N -2.928 111.634 114.554 0.013 0.000 3.266 249 T HA 0.284 4.639 4.350 0.009 0.000 0.278 249 T C 0.032 174.817 174.700 0.142 0.000 1.010 249 T CA -0.388 61.787 62.100 0.125 0.000 0.909 249 T CB -0.044 68.983 68.868 0.266 0.000 1.122 249 T HN -0.085 nan 8.240 nan 0.000 0.536 250 L N 2.567 123.767 121.223 -0.038 0.000 2.485 250 L HA 0.404 4.749 4.340 0.009 0.000 0.275 250 L C 0.320 177.234 176.870 0.073 0.000 1.207 250 L CA 0.422 55.242 54.840 -0.034 0.000 0.855 250 L CB 0.352 42.340 42.059 -0.118 0.000 1.114 250 L HN 0.287 nan 8.230 nan 0.000 0.485 251 R N 2.354 122.923 120.500 0.115 0.000 2.902 251 R HA 0.299 4.644 4.340 0.009 0.000 0.258 251 R C 0.446 176.782 176.300 0.060 0.000 1.071 251 R CA -1.005 55.150 56.100 0.092 0.000 1.024 251 R CB 0.989 31.355 30.300 0.110 0.000 1.184 251 R HN 0.386 nan 8.270 nan 0.000 0.492 252 K N 1.314 121.741 120.400 0.045 0.000 2.147 252 K HA -0.153 4.172 4.320 0.009 0.000 0.205 252 K C 1.149 177.770 176.600 0.035 0.000 1.049 252 K CA 2.047 58.352 56.287 0.030 0.000 0.936 252 K CB -0.058 32.457 32.500 0.024 0.000 0.722 252 K HN 0.670 nan 8.250 nan 0.000 0.446 253 D N -0.660 119.768 120.400 0.047 0.000 2.355 253 D HA -0.104 4.541 4.640 0.009 0.000 0.218 253 D C -0.439 175.909 176.300 0.080 0.000 1.004 253 D CA 0.183 54.212 54.000 0.048 0.000 0.880 253 D CB -0.223 40.597 40.800 0.034 0.000 0.911 253 D HN 0.092 nan 8.370 nan 0.000 0.528 254 D N 1.423 121.887 120.400 0.108 0.000 2.414 254 D HA 0.017 4.662 4.640 0.009 0.000 0.242 254 D C 0.819 177.179 176.300 0.100 0.000 1.129 254 D CA 0.587 54.692 54.000 0.176 0.000 0.885 254 D CB 1.508 42.402 40.800 0.157 0.000 1.198 254 D HN 0.168 nan 8.370 nan 0.000 0.437 255 T N 0.053 114.700 114.554 0.156 0.000 3.258 255 T HA 0.402 4.758 4.350 0.009 0.000 0.263 255 T C 0.493 175.129 174.700 -0.106 0.000 0.983 255 T CA -0.505 61.630 62.100 0.058 0.000 0.907 255 T CB -0.233 68.711 68.868 0.127 0.000 1.096 255 T HN 0.310 nan 8.240 nan 0.000 0.556 256 I N 1.939 122.345 120.570 -0.273 0.000 2.619 256 I HA 0.484 4.660 4.170 0.009 0.000 0.292 256 I C -2.539 173.415 176.117 -0.272 0.000 1.100 256 I CA -2.882 58.166 61.300 -0.421 0.000 1.043 256 I CB 2.711 40.153 38.000 -0.930 0.000 1.239 256 I HN -0.045 nan 8.210 nan 0.000 0.420 257 P HA 0.147 nan 4.420 nan 0.000 0.272 257 P C 0.031 177.227 177.300 -0.173 0.000 1.240 257 P CA -0.201 62.805 63.100 -0.156 0.000 0.791 257 P CB 1.151 32.775 31.700 -0.127 0.000 0.978 258 A N 2.370 125.107 122.820 -0.139 0.000 1.898 258 A HA -0.016 4.309 4.320 0.009 0.000 0.216 258 A C 1.359 178.866 177.584 -0.130 0.000 1.181 258 A CA 1.062 53.014 52.037 -0.142 0.000 0.620 258 A CB -0.723 18.213 19.000 -0.106 0.000 0.819 258 A HN 0.556 nan 8.150 nan 0.000 0.442 259 I N 1.454 121.961 120.570 -0.105 0.000 2.339 259 I HA 0.256 4.431 4.170 0.009 0.000 0.290 259 I C -1.072 174.994 176.117 -0.085 0.000 0.994 259 I CA -0.511 60.738 61.300 -0.086 0.000 1.191 259 I CB 1.648 39.609 38.000 -0.066 0.000 1.343 259 I HN 0.067 nan 8.210 nan 0.000 0.458 260 I N 5.331 125.859 120.570 -0.071 0.000 2.337 260 I HA 0.209 4.385 4.170 0.009 0.000 0.285 260 I C 0.381 176.496 176.117 -0.004 0.000 1.041 260 I CA -0.014 61.245 61.300 -0.069 0.000 1.199 260 I CB 0.750 38.717 38.000 -0.054 0.000 1.370 260 I HN 0.444 nan 8.210 nan 0.000 0.470 261 S N 5.028 120.705 115.700 -0.039 0.000 2.489 261 S HA 0.405 4.880 4.470 0.009 0.000 0.291 261 S C 0.363 174.945 174.600 -0.030 0.000 1.151 261 S CA -0.313 57.903 58.200 0.027 0.000 1.082 261 S CB 0.554 63.752 63.200 -0.004 0.000 1.019 261 S HN 0.564 nan 8.310 nan 0.000 0.492 262 H N 1.996 121.050 119.070 -0.028 0.000 2.537 262 H HA 0.379 4.940 4.556 0.008 0.000 0.295 262 H C -0.579 174.738 175.328 -0.019 0.000 1.054 262 H CA -0.319 55.716 56.048 -0.022 0.000 1.156 262 H CB -0.181 29.571 29.762 -0.016 0.000 1.468 262 H HN 0.501 nan 8.280 nan 0.000 0.551 263 D N 0.670 121.101 120.400 0.052 0.000 2.344 263 D HA 0.114 4.759 4.640 0.009 0.000 0.244 263 D C 0.592 176.893 176.300 0.002 0.000 1.134 263 D CA -0.015 54.001 54.000 0.025 0.000 0.930 263 D CB 1.100 41.907 40.800 0.011 0.000 1.175 263 D HN 0.162 nan 8.370 nan 0.000 0.437 264 E N 0.000 120.202 120.200 0.003 0.000 2.725 264 E HA 0.000 4.355 4.350 0.009 0.000 0.291 264 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 264 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440