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 2evm_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 DTIPAIISH 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 0.000 174.654 174.600 0.090 0.000 1.055 4 S CA 0.000 58.247 58.200 0.078 0.000 1.107 4 S CB 0.000 63.251 63.200 0.085 0.000 0.593 5 I N 1.898 122.516 120.570 0.079 0.000 2.306 5 I HA 0.459 4.789 4.170 0.267 0.000 0.288 5 I C 0.105 176.271 176.117 0.081 0.000 1.036 5 I CA -0.338 61.008 61.300 0.078 0.000 1.221 5 I CB 0.896 38.931 38.000 0.059 0.000 1.385 5 I HN 0.542 nan 8.210 nan 0.000 0.472 6 K N 3.883 124.339 120.400 0.093 0.000 2.485 6 K HA 0.183 4.663 4.320 0.267 0.000 0.277 6 K C 0.625 177.254 176.600 0.049 0.000 0.990 6 K CA 0.073 56.414 56.287 0.090 0.000 0.994 6 K CB 0.170 32.721 32.500 0.085 0.000 0.906 6 K HN 0.759 nan 8.250 nan 0.000 0.488 7 T N 0.203 114.781 114.554 0.040 0.000 2.849 7 T HA 0.246 4.756 4.350 0.267 0.000 0.284 7 T C -1.715 172.973 174.700 -0.020 0.000 1.004 7 T CA -1.813 60.296 62.100 0.016 0.000 1.021 7 T CB 1.021 69.903 68.868 0.023 0.000 1.013 7 T HN 0.250 nan 8.240 nan 0.000 0.527 8 P HA -0.085 nan 4.420 nan 0.000 0.216 8 P C 1.215 178.473 177.300 -0.070 0.000 1.150 8 P CA 1.047 64.123 63.100 -0.040 0.000 0.843 8 P CB 0.057 31.741 31.700 -0.027 0.000 0.787 9 E N -0.660 119.501 120.200 -0.066 0.000 2.072 9 E HA -0.151 4.359 4.350 0.267 0.000 0.191 9 E C 1.740 178.222 176.600 -0.198 0.000 0.985 9 E CA 1.179 57.522 56.400 -0.094 0.000 0.801 9 E CB -1.021 28.650 29.700 -0.049 0.000 0.750 9 E HN 0.293 nan 8.360 nan 0.000 0.452 10 D N 0.161 120.436 120.400 -0.208 0.000 2.117 10 D HA -0.094 4.706 4.640 0.267 0.000 0.198 10 D C 2.033 178.031 176.300 -0.504 0.000 0.982 10 D CA 0.738 54.450 54.000 -0.481 0.000 0.828 10 D CB -0.183 40.544 40.800 -0.122 0.000 0.967 10 D HN 0.199 nan 8.370 nan 0.000 0.464 11 I N 1.047 121.479 120.570 -0.230 0.000 2.286 11 I HA -0.211 4.119 4.170 0.267 0.000 0.248 11 I C 2.421 178.430 176.117 -0.179 0.000 1.115 11 I CA 0.931 62.135 61.300 -0.161 0.000 1.392 11 I CB -0.101 37.849 38.000 -0.084 0.000 1.065 11 I HN -0.097 nan 8.210 nan 0.000 0.418 12 E N 1.351 121.443 120.200 -0.180 0.000 2.077 12 E HA -0.194 4.316 4.350 0.267 0.000 0.193 12 E C 2.121 178.611 176.600 -0.183 0.000 0.989 12 E CA 1.267 57.579 56.400 -0.146 0.000 0.800 12 E CB -0.048 29.582 29.700 -0.116 0.000 0.746 12 E HN 0.448 nan 8.360 nan 0.000 0.452 13 K N -0.257 119.956 120.400 -0.313 0.000 2.097 13 K HA -0.061 4.419 4.320 0.267 0.000 0.206 13 K C 2.101 178.553 176.600 -0.247 0.000 1.049 13 K CA 0.988 57.071 56.287 -0.340 0.000 0.933 13 K CB -0.063 32.035 32.500 -0.669 0.000 0.717 13 K HN 0.100 nan 8.250 nan 0.000 0.442 14 M N 0.504 119.935 119.600 -0.282 0.000 2.229 14 M HA -0.087 4.553 4.480 0.267 0.000 0.264 14 M C 1.890 178.164 176.300 -0.043 0.000 1.063 14 M CA 1.449 56.703 55.300 -0.075 0.000 1.114 14 M CB -0.623 31.954 32.600 -0.040 0.000 1.387 14 M HN 0.113 nan 8.290 nan 0.000 0.420 15 R N -0.542 119.913 120.500 -0.074 0.000 2.081 15 R HA -0.085 4.415 4.340 0.267 0.000 0.235 15 R C 2.229 178.510 176.300 -0.032 0.000 1.131 15 R CA 1.215 57.285 56.100 -0.050 0.000 0.960 15 R CB -0.549 29.715 30.300 -0.059 0.000 0.856 15 R HN 0.217 nan 8.270 nan 0.000 0.436 16 V N 1.013 120.903 119.914 -0.040 0.000 2.307 16 V HA -0.217 4.064 4.120 0.267 0.000 0.245 16 V C 2.482 178.573 176.094 -0.006 0.000 1.045 16 V CA 1.952 64.238 62.300 -0.023 0.000 1.024 16 V CB -0.707 31.099 31.823 -0.028 0.000 0.651 16 V HN 0.385 nan 8.190 nan 0.000 0.449 17 A N 0.549 123.371 122.820 0.003 0.000 1.902 17 A HA -0.086 4.394 4.320 0.267 0.000 0.217 17 A C 2.410 180.008 177.584 0.022 0.000 1.181 17 A CA 1.964 54.011 52.037 0.017 0.000 0.623 17 A CB -1.220 17.813 19.000 0.055 0.000 0.818 17 A HN 0.527 nan 8.150 nan 0.000 0.443 18 G N -0.640 108.177 108.800 0.028 0.000 2.418 18 G HA2 -0.244 3.877 3.960 0.267 0.000 0.217 18 G HA3 -0.244 3.877 3.960 0.267 0.000 0.217 18 G C 1.728 176.653 174.900 0.042 0.000 1.158 18 G CA 1.026 46.150 45.100 0.039 0.000 0.771 18 G HN 0.579 nan 8.290 nan 0.000 0.545 19 R N 0.012 120.528 120.500 0.026 0.000 2.081 19 R HA 0.042 4.542 4.340 0.267 0.000 0.235 19 R C 2.527 178.856 176.300 0.049 0.000 1.131 19 R CA 1.094 57.213 56.100 0.033 0.000 0.960 19 R CB -0.377 29.933 30.300 0.017 0.000 0.856 19 R HN 0.386 nan 8.270 nan 0.000 0.436 20 L N 0.296 121.540 121.223 0.035 0.000 2.046 20 L HA -0.152 4.349 4.340 0.267 0.000 0.208 20 L C 2.775 179.686 176.870 0.068 0.000 1.077 20 L CA 1.367 56.231 54.840 0.040 0.000 0.747 20 L CB -0.670 41.388 42.059 -0.001 0.000 0.896 20 L HN 0.353 nan 8.230 nan 0.000 0.432 21 A N 0.165 123.016 122.820 0.052 0.000 1.877 21 A HA -0.199 4.282 4.320 0.267 0.000 0.216 21 A C 2.554 180.189 177.584 0.086 0.000 1.186 21 A CA 1.883 53.955 52.037 0.059 0.000 0.620 21 A CB -0.780 18.247 19.000 0.047 0.000 0.822 21 A HN 0.408 nan 8.150 nan 0.000 0.443 22 A N -0.094 122.782 122.820 0.094 0.000 1.908 22 A HA -0.200 4.281 4.320 0.267 0.000 0.218 22 A C 1.871 179.520 177.584 0.108 0.000 1.181 22 A CA 1.695 53.796 52.037 0.108 0.000 0.627 22 A CB -0.613 18.455 19.000 0.113 0.000 0.818 22 A HN 0.658 nan 8.150 nan 0.000 0.445 23 E N -0.317 119.953 120.200 0.117 0.000 2.268 23 E HA -0.081 4.430 4.350 0.267 0.000 0.195 23 E C 1.821 178.509 176.600 0.148 0.000 0.995 23 E CA 0.932 57.417 56.400 0.142 0.000 0.836 23 E CB -0.222 29.587 29.700 0.182 0.000 0.763 23 E HN 0.446 nan 8.360 nan 0.000 0.491 24 V N 1.323 121.333 119.914 0.160 0.000 2.358 24 V HA -0.229 4.051 4.120 0.267 0.000 0.246 24 V C 2.213 178.334 176.094 0.046 0.000 1.047 24 V CA 1.343 63.710 62.300 0.111 0.000 1.035 24 V CB -0.340 31.561 31.823 0.130 0.000 0.658 24 V HN 0.286 nan 8.190 nan 0.000 0.452 25 L N -0.380 120.905 121.223 0.103 0.000 2.141 25 L HA -0.152 4.348 4.340 0.267 0.000 0.209 25 L C 2.576 179.557 176.870 0.185 0.000 1.094 25 L CA 1.503 56.449 54.840 0.178 0.000 0.763 25 L CB -0.559 41.595 42.059 0.158 0.000 0.908 25 L HN 0.410 nan 8.230 nan 0.000 0.437 26 E N -0.338 119.926 120.200 0.107 0.000 2.107 26 E HA -0.222 4.289 4.350 0.267 0.000 0.191 26 E C 2.197 178.821 176.600 0.039 0.000 0.982 26 E CA 0.938 57.390 56.400 0.087 0.000 0.809 26 E CB -0.116 29.624 29.700 0.067 0.000 0.756 26 E HN 0.359 nan 8.360 nan 0.000 0.459 27 M N 1.054 120.619 119.600 -0.058 0.000 2.175 27 M HA -0.114 4.527 4.480 0.267 0.000 0.264 27 M C 2.104 178.380 176.300 -0.040 0.000 1.063 27 M CA 1.262 56.452 55.300 -0.184 0.000 1.119 27 M CB -0.217 31.970 32.600 -0.689 0.000 1.377 27 M HN 0.112 nan 8.290 nan 0.000 0.415 28 I N 1.086 121.646 120.570 -0.017 0.000 2.761 28 I HA -0.142 4.188 4.170 0.267 0.000 0.261 28 I C 2.262 178.417 176.117 0.063 0.000 1.198 28 I CA 0.891 62.219 61.300 0.046 0.000 1.482 28 I CB -0.581 37.362 38.000 -0.094 0.000 1.100 28 I HN 0.358 nan 8.210 nan 0.000 0.445 29 E N 1.580 121.834 120.200 0.089 0.000 2.108 29 E HA -0.258 4.253 4.350 0.267 0.000 0.203 29 E C -0.594 176.014 176.600 0.013 0.000 1.022 29 E CA 2.360 58.845 56.400 0.141 0.000 0.823 29 E CB -1.457 28.408 29.700 0.275 0.000 0.744 29 E HN 0.319 nan 8.360 nan 0.000 0.456 30 P HA -0.098 nan 4.420 nan 0.000 0.222 30 P C 0.658 177.787 177.300 -0.286 0.000 1.147 30 P CA 1.134 64.109 63.100 -0.209 0.000 0.790 30 P CB -0.307 31.184 31.700 -0.348 0.000 0.780 31 Y N -1.599 118.635 120.300 -0.109 0.000 2.519 31 Y HA 0.032 4.742 4.550 0.268 0.000 0.287 31 Y C 1.081 176.892 175.900 -0.148 0.000 1.128 31 Y CA 0.066 58.095 58.100 -0.118 0.000 1.282 31 Y CB -0.516 37.866 38.460 -0.130 0.000 1.027 31 Y HN -0.324 nan 8.280 nan 0.000 0.551 32 V N 2.839 122.706 119.914 -0.078 0.000 2.229 32 V HA 0.101 4.381 4.120 0.267 0.000 0.245 32 V C -0.030 176.021 176.094 -0.072 0.000 1.243 32 V CA -0.029 62.171 62.300 -0.167 0.000 1.176 32 V CB -1.081 30.472 31.823 -0.449 0.000 1.323 32 V HN 0.189 nan 8.190 nan 0.000 0.499 33 K N 3.673 124.048 120.400 -0.042 0.000 2.495 33 K HA 0.543 5.024 4.320 0.267 0.000 0.268 33 K C -2.952 173.639 176.600 -0.015 0.000 1.008 33 K CA -2.249 54.025 56.287 -0.022 0.000 0.882 33 K CB 2.179 34.664 32.500 -0.025 0.000 1.443 33 K HN 0.076 nan 8.250 nan 0.000 0.447 34 P HA -0.025 nan 4.420 nan 0.000 0.265 34 P C 0.438 177.735 177.300 -0.006 0.000 1.193 34 P CA 1.110 64.207 63.100 -0.005 0.000 0.765 34 P CB 0.447 32.145 31.700 -0.002 0.000 0.823 35 G N 1.392 110.189 108.800 -0.005 0.000 2.254 35 G HA2 -0.228 3.892 3.960 0.267 0.000 0.225 35 G HA3 -0.228 3.892 3.960 0.267 0.000 0.225 35 G C 0.166 175.064 174.900 -0.004 0.000 1.003 35 G CA -0.026 45.072 45.100 -0.004 0.000 0.622 35 G HN 0.670 nan 8.290 nan 0.000 0.507 36 V N 2.697 122.607 119.914 -0.006 0.000 2.775 36 V HA 0.626 4.907 4.120 0.267 0.000 0.299 36 V C 1.006 177.089 176.094 -0.017 0.000 1.062 36 V CA 0.637 62.933 62.300 -0.006 0.000 1.063 36 V CB 1.528 33.351 31.823 -0.001 0.000 0.994 36 V HN 1.322 nan 8.190 nan 0.000 0.483 37 S N 3.109 118.797 115.700 -0.020 0.000 2.616 37 S HA 0.243 4.873 4.470 0.267 0.000 0.277 37 S C 1.189 175.768 174.600 -0.036 0.000 1.234 37 S CA 0.102 58.288 58.200 -0.024 0.000 1.028 37 S CB 1.393 64.580 63.200 -0.021 0.000 0.988 37 S HN 1.067 nan 8.310 nan 0.000 0.522 38 T N -0.430 114.104 114.554 -0.032 0.000 2.915 38 T HA 0.039 4.549 4.350 0.267 0.000 0.269 38 T C 1.926 176.601 174.700 -0.041 0.000 1.071 38 T CA 1.024 63.101 62.100 -0.038 0.000 1.132 38 T CB -1.179 67.677 68.868 -0.020 0.000 0.878 38 T HN 0.819 nan 8.240 nan 0.000 0.479 39 G N 1.375 110.153 108.800 -0.036 0.000 2.421 39 G HA2 -0.223 3.898 3.960 0.267 0.000 0.216 39 G HA3 -0.223 3.898 3.960 0.267 0.000 0.216 39 G C 1.425 176.293 174.900 -0.054 0.000 1.171 39 G CA 0.900 45.976 45.100 -0.041 0.000 0.775 39 G HN 0.659 nan 8.290 nan 0.000 0.543 40 E N 0.040 120.205 120.200 -0.057 0.000 2.106 40 E HA -0.045 4.465 4.350 0.267 0.000 0.192 40 E C 2.509 179.038 176.600 -0.118 0.000 0.984 40 E CA 0.443 56.797 56.400 -0.077 0.000 0.806 40 E CB -0.223 29.439 29.700 -0.063 0.000 0.750 40 E HN 0.451 nan 8.360 nan 0.000 0.458 41 L N 0.733 121.889 121.223 -0.112 0.000 2.012 41 L HA -0.224 4.277 4.340 0.267 0.000 0.210 41 L C 2.421 179.212 176.870 -0.132 0.000 1.073 41 L CA 1.878 56.629 54.840 -0.148 0.000 0.748 41 L CB -0.549 41.432 42.059 -0.129 0.000 0.891 41 L HN 0.292 nan 8.230 nan 0.000 0.431 42 D N -0.442 119.907 120.400 -0.086 0.000 2.117 42 D HA -0.193 4.607 4.640 0.267 0.000 0.197 42 D C 2.337 178.598 176.300 -0.066 0.000 0.987 42 D CA 1.026 54.991 54.000 -0.058 0.000 0.829 42 D CB 0.197 40.976 40.800 -0.035 0.000 0.961 42 D HN 0.020 nan 8.370 nan 0.000 0.460 43 R N 0.267 120.720 120.500 -0.079 0.000 2.081 43 R HA -0.064 4.436 4.340 0.267 0.000 0.235 43 R C 2.565 178.807 176.300 -0.097 0.000 1.131 43 R CA 0.776 56.831 56.100 -0.076 0.000 0.960 43 R CB -0.974 29.282 30.300 -0.074 0.000 0.856 43 R HN 0.429 nan 8.270 nan 0.000 0.436 44 I N 0.154 120.627 120.570 -0.162 0.000 2.226 44 I HA -0.331 3.999 4.170 0.267 0.000 0.245 44 I C 2.452 178.483 176.117 -0.143 0.000 1.100 44 I CA 1.146 62.306 61.300 -0.233 0.000 1.374 44 I CB -0.398 37.309 38.000 -0.488 0.000 1.057 44 I HN 0.107 nan 8.210 nan 0.000 0.413 45 C N 0.268 119.499 119.300 -0.115 0.000 2.432 45 C HA -0.166 4.455 4.460 0.267 0.000 0.277 45 C C 2.729 177.734 174.990 0.025 0.000 1.249 45 C CA 1.105 60.103 59.018 -0.034 0.000 1.725 45 C CB -1.470 26.250 27.740 -0.035 0.000 2.028 45 C HN 0.562 nan 8.230 nan 0.000 0.477 46 N N 0.720 119.416 118.700 -0.007 0.000 2.084 46 N HA -0.156 4.745 4.740 0.267 0.000 0.190 46 N C 1.174 176.683 175.510 -0.001 0.000 1.030 46 N CA 1.458 54.506 53.050 -0.004 0.000 0.849 46 N CB -0.273 38.205 38.487 -0.016 0.000 1.012 46 N HN 0.490 nan 8.380 nan 0.000 0.423 47 D N -0.101 120.296 120.400 -0.004 0.000 2.123 47 D HA -0.186 4.615 4.640 0.267 0.000 0.196 47 D C 1.658 177.970 176.300 0.019 0.000 0.992 47 D CA 0.873 54.872 54.000 -0.003 0.000 0.833 47 D CB -0.476 40.318 40.800 -0.010 0.000 0.954 47 D HN 0.378 nan 8.370 nan 0.000 0.455 48 Y N 1.410 121.657 120.300 -0.088 0.000 2.145 48 Y HA -0.155 4.554 4.550 0.265 0.000 0.286 48 Y C 2.322 178.163 175.900 -0.098 0.000 1.145 48 Y CA 1.125 59.173 58.100 -0.087 0.000 1.148 48 Y CB -0.447 37.969 38.460 -0.073 0.000 0.981 48 Y HN -0.108 nan 8.280 nan 0.000 0.507 49 I N -1.264 119.294 120.570 -0.019 0.000 2.127 49 I HA -0.338 3.993 4.170 0.267 0.000 0.241 49 I C 2.194 178.216 176.117 -0.158 0.000 1.075 49 I CA 1.484 62.721 61.300 -0.104 0.000 1.334 49 I CB -0.596 37.389 38.000 -0.025 0.000 1.040 49 I HN 0.071 nan 8.210 nan 0.000 0.405 50 V N 1.151 121.002 119.914 -0.104 0.000 2.255 50 V HA -0.219 4.062 4.120 0.267 0.000 0.243 50 V C 2.041 178.058 176.094 -0.128 0.000 1.038 50 V CA 1.997 64.248 62.300 -0.083 0.000 1.008 50 V CB -0.790 31.010 31.823 -0.039 0.000 0.645 50 V HN 0.441 nan 8.190 nan 0.000 0.449 51 N N -0.319 118.292 118.700 -0.149 0.000 2.300 51 N HA -0.082 4.819 4.740 0.267 0.000 0.179 51 N C 1.740 177.001 175.510 -0.415 0.000 1.016 51 N CA 0.929 53.876 53.050 -0.171 0.000 0.876 51 N CB -0.034 38.406 38.487 -0.078 0.000 0.979 51 N HN 0.487 nan 8.380 nan 0.000 0.432 52 E N 0.874 120.760 120.200 -0.523 0.000 2.206 52 E HA 0.085 4.595 4.350 0.267 0.000 0.195 52 E C 1.642 177.757 176.600 -0.808 0.000 0.935 52 E CA 0.457 56.463 56.400 -0.656 0.000 0.875 52 E CB -0.041 29.238 29.700 -0.701 0.000 0.841 52 E HN 0.427 nan 8.360 nan 0.000 0.477 53 Q N 0.058 119.436 119.800 -0.703 0.000 2.424 53 Q HA 0.016 4.517 4.340 0.267 0.000 0.204 53 Q C -0.435 175.404 176.000 -0.269 0.000 0.933 53 Q CA 0.124 55.661 55.803 -0.443 0.000 0.929 53 Q CB 0.193 28.732 28.738 -0.332 0.000 1.037 53 Q HN 0.320 nan 8.270 nan 0.000 0.511 54 H N -1.187 117.802 119.070 -0.136 0.000 2.692 54 H HA -0.162 4.554 4.556 0.267 0.000 0.316 54 H C -0.239 175.040 175.328 -0.081 0.000 1.176 54 H CA 0.848 56.841 56.048 -0.091 0.000 1.142 54 H CB -1.764 27.954 29.762 -0.075 0.000 1.475 54 H HN 0.427 nan 8.280 nan 0.000 0.423 55 A N -0.605 122.194 122.820 -0.036 0.000 2.548 55 A HA 0.882 5.362 4.320 0.267 0.000 0.262 55 A C -0.263 177.288 177.584 -0.056 0.000 1.271 55 A CA -0.106 51.902 52.037 -0.049 0.000 0.839 55 A CB 2.069 21.025 19.000 -0.073 0.000 1.381 55 A HN 0.116 nan 8.150 nan 0.000 0.468 56 V N -0.156 119.713 119.914 -0.075 0.000 2.888 56 V HA 0.515 4.795 4.120 0.267 0.000 0.309 56 V C 0.131 176.170 176.094 -0.092 0.000 1.114 56 V CA -0.482 61.777 62.300 -0.069 0.000 0.940 56 V CB 1.966 33.752 31.823 -0.062 0.000 1.021 56 V HN 1.045 nan 8.190 nan 0.000 0.426 57 S N 2.515 118.176 115.700 -0.065 0.000 2.531 57 S HA 0.439 5.069 4.470 0.267 0.000 0.279 57 S C 1.136 175.679 174.600 -0.095 0.000 1.305 57 S CA 0.285 58.441 58.200 -0.074 0.000 1.058 57 S CB 1.368 64.553 63.200 -0.025 0.000 0.899 57 S HN 1.154 nan 8.310 nan 0.000 0.493 58 A N 3.890 126.595 122.820 -0.192 0.000 2.132 58 A HA 0.105 4.586 4.320 0.267 0.000 0.213 58 A C 2.056 179.577 177.584 -0.105 0.000 1.154 58 A CA 0.527 52.427 52.037 -0.228 0.000 0.753 58 A CB -0.848 17.859 19.000 -0.489 0.000 0.826 58 A HN 0.933 nan 8.150 nan 0.000 0.469 59 C N -1.081 118.191 119.300 -0.046 0.000 2.475 59 C HA 0.128 4.748 4.460 0.267 0.000 0.279 59 C C 1.172 176.325 174.990 0.271 0.000 1.322 59 C CA -0.388 58.716 59.018 0.144 0.000 1.734 59 C CB -1.466 26.289 27.740 0.025 0.000 2.005 59 C HN 0.567 nan 8.230 nan 0.000 0.495 60 L N 2.044 123.375 121.223 0.181 0.000 2.698 60 L HA 0.365 4.866 4.340 0.267 0.000 0.272 60 L C 1.209 178.174 176.870 0.158 0.000 1.154 60 L CA 1.541 56.471 54.840 0.150 0.000 0.964 60 L CB -0.658 41.442 42.059 0.068 0.000 1.272 60 L HN 0.590 nan 8.230 nan 0.000 0.483 61 G N 3.214 112.113 108.800 0.165 0.000 2.217 61 G HA2 -0.354 3.767 3.960 0.267 0.000 0.246 61 G HA3 -0.354 3.767 3.960 0.267 0.000 0.246 61 G C 0.149 175.196 174.900 0.245 0.000 0.990 61 G CA 0.155 45.352 45.100 0.162 0.000 0.627 61 G HN 0.691 nan 8.290 nan 0.000 0.522 62 Y N 3.020 123.432 120.300 0.187 0.000 2.677 62 Y HA 0.348 5.031 4.550 0.223 0.000 0.335 62 Y C 1.524 177.625 175.900 0.335 0.000 1.162 62 Y CA 0.775 59.015 58.100 0.233 0.000 1.483 62 Y CB -0.339 38.322 38.460 0.335 0.000 1.209 62 Y HN 0.465 nan 8.280 nan 0.000 0.528 63 H N 3.443 122.406 119.070 -0.180 0.000 2.921 63 H HA -0.222 4.479 4.556 0.241 0.000 0.281 63 H C 1.384 176.892 175.328 0.301 0.000 1.165 63 H CA 1.306 57.331 56.048 -0.039 0.000 1.151 63 H CB -1.228 28.490 29.762 -0.072 0.000 1.311 63 H HN 1.134 nan 8.280 nan 0.000 0.361 64 G N -0.651 108.349 108.800 0.334 0.000 2.157 64 G HA2 -0.349 3.771 3.960 0.267 0.000 0.239 64 G HA3 -0.349 3.771 3.960 0.267 0.000 0.239 64 G C -0.012 175.107 174.900 0.364 0.000 0.982 64 G CA 0.206 45.526 45.100 0.365 0.000 0.650 64 G HN 0.565 nan 8.290 nan 0.000 0.527 65 Y N 2.750 123.046 120.300 -0.006 0.000 2.650 65 Y HA 0.327 5.043 4.550 0.277 0.000 0.331 65 Y C -0.164 175.574 175.900 -0.269 0.000 1.165 65 Y CA -0.714 57.025 58.100 -0.601 0.000 1.473 65 Y CB 1.028 39.104 38.460 -0.640 0.000 1.224 65 Y HN 0.090 nan 8.280 nan 0.000 0.533 66 P HA -0.095 nan 4.420 nan 0.000 0.225 66 P C -0.315 176.713 177.300 -0.453 0.000 1.156 66 P CA 1.290 64.085 63.100 -0.509 0.000 0.787 66 P CB 0.598 32.052 31.700 -0.410 0.000 0.802 67 K N -1.071 118.916 120.400 -0.688 0.000 2.331 67 K HA 0.387 4.867 4.320 0.267 0.000 0.238 67 K C 1.271 177.929 176.600 0.096 0.000 1.058 67 K CA -0.712 55.447 56.287 -0.214 0.000 0.871 67 K CB 0.921 33.315 32.500 -0.178 0.000 1.292 67 K HN -0.274 nan 8.250 nan 0.000 0.470 68 S N -0.238 115.509 115.700 0.079 0.000 2.425 68 S HA 0.009 4.640 4.470 0.267 0.000 0.225 68 S C 0.878 175.534 174.600 0.095 0.000 1.024 68 S CA 0.134 58.383 58.200 0.080 0.000 0.951 68 S CB 0.100 63.314 63.200 0.023 0.000 0.796 68 S HN 0.477 nan 8.310 nan 0.000 0.498 69 V N -1.941 118.041 119.914 0.115 0.000 3.102 69 V HA 0.652 4.933 4.120 0.267 0.000 0.312 69 V C -0.803 175.361 176.094 0.118 0.000 1.135 69 V CA -1.431 60.912 62.300 0.072 0.000 1.022 69 V CB 1.213 33.055 31.823 0.032 0.000 1.056 69 V HN 0.078 nan 8.190 nan 0.000 0.436 70 C N 2.810 122.129 119.300 0.031 0.000 2.319 70 C HA 0.748 5.369 4.460 0.267 0.000 0.335 70 C C 0.036 175.059 174.990 0.054 0.000 1.274 70 C CA -0.292 58.752 59.018 0.044 0.000 1.806 70 C CB -0.343 27.362 27.740 -0.058 0.000 2.329 70 C HN 0.749 nan 8.230 nan 0.000 0.524 71 I N 3.189 123.802 120.570 0.071 0.000 2.439 71 I HA 0.298 4.628 4.170 0.267 0.000 0.285 71 I C -0.287 175.854 176.117 0.039 0.000 1.021 71 I CA 0.262 61.584 61.300 0.037 0.000 1.091 71 I CB 1.400 39.407 38.000 0.012 0.000 1.242 71 I HN 0.561 nan 8.210 nan 0.000 0.439 72 S N 7.026 122.739 115.700 0.022 0.000 2.478 72 S HA 0.658 5.289 4.470 0.267 0.000 0.312 72 S C -0.353 174.248 174.600 0.002 0.000 1.094 72 S CA -0.525 57.683 58.200 0.013 0.000 1.081 72 S CB 1.615 64.811 63.200 -0.007 0.000 1.007 72 S HN 0.359 nan 8.310 nan 0.000 0.475 73 I N 3.299 123.872 120.570 0.004 0.000 2.441 73 I HA 0.357 4.688 4.170 0.267 0.000 0.295 73 I C 0.585 176.698 176.117 -0.006 0.000 0.994 73 I CA -0.685 60.615 61.300 0.000 0.000 1.144 73 I CB 1.155 39.157 38.000 0.004 0.000 1.314 73 I HN 0.597 nan 8.210 nan 0.000 0.445 74 N N 4.157 122.850 118.700 -0.012 0.000 1.613 74 N HA -0.321 4.579 4.740 0.267 0.000 0.146 74 N C 1.370 176.865 175.510 -0.025 0.000 0.527 74 N CA 2.162 55.201 53.050 -0.018 0.000 1.174 74 N CB -0.732 37.749 38.487 -0.010 0.000 1.340 74 N HN 0.849 nan 8.380 nan 0.000 0.437 75 E N 2.638 122.828 120.200 -0.016 0.000 2.409 75 E HA -0.027 4.484 4.350 0.267 0.000 0.198 75 E C 0.311 176.903 176.600 -0.013 0.000 1.024 75 E CA 0.541 56.931 56.400 -0.016 0.000 0.861 75 E CB -0.232 29.464 29.700 -0.007 0.000 0.788 75 E HN 0.369 nan 8.360 nan 0.000 0.521 76 V N 2.440 122.348 119.914 -0.009 0.000 2.479 76 V HA -0.051 4.230 4.120 0.267 0.000 0.281 76 V C 1.617 177.693 176.094 -0.030 0.000 1.031 76 V CA -0.119 62.178 62.300 -0.006 0.000 1.038 76 V CB 1.381 33.210 31.823 0.010 0.000 0.981 76 V HN 0.038 nan 8.190 nan 0.000 0.478 77 V N 4.243 124.131 119.914 -0.044 0.000 2.446 77 V HA -0.027 4.254 4.120 0.267 0.000 0.244 77 V C 0.814 176.820 176.094 -0.147 0.000 1.039 77 V CA 1.551 63.804 62.300 -0.079 0.000 1.045 77 V CB 0.131 31.919 31.823 -0.058 0.000 0.681 77 V HN 1.090 nan 8.190 nan 0.000 0.459 78 C N -3.086 116.095 119.300 -0.199 0.000 3.259 78 C HA 0.526 5.147 4.460 0.267 0.000 0.344 78 C C 0.341 175.245 174.990 -0.144 0.000 1.401 78 C CA -0.564 58.284 59.018 -0.283 0.000 1.219 78 C CB 0.699 28.037 27.740 -0.671 0.000 1.521 78 C HN 0.704 nan 8.230 nan 0.000 0.455 79 H N -0.671 118.358 119.070 -0.067 0.000 2.861 79 H HA -0.137 4.575 4.556 0.259 0.000 0.289 79 H C 0.982 176.402 175.328 0.154 0.000 1.176 79 H CA 0.504 56.571 56.048 0.030 0.000 1.146 79 H CB -1.342 28.521 29.762 0.169 0.000 1.330 79 H HN 1.254 nan 8.280 nan 0.000 0.379 80 G N 0.990 109.906 108.800 0.194 0.000 2.305 80 G HA2 0.326 4.447 3.960 0.267 0.000 0.243 80 G HA3 0.326 4.447 3.960 0.267 0.000 0.243 80 G C 0.305 175.323 174.900 0.196 0.000 1.288 80 G CA -0.293 44.904 45.100 0.162 0.000 0.901 80 G HN 0.351 nan 8.290 nan 0.000 0.516 81 I N 4.315 124.980 120.570 0.158 0.000 2.312 81 I HA 0.155 4.485 4.170 0.267 0.000 0.291 81 I C -1.869 174.264 176.117 0.027 0.000 1.031 81 I CA -1.833 59.510 61.300 0.071 0.000 1.293 81 I CB 1.718 39.710 38.000 -0.013 0.000 1.403 81 I HN 0.260 nan 8.210 nan 0.000 0.484 82 P HA -0.038 nan 4.420 nan 0.000 0.264 82 P C -0.866 176.420 177.300 -0.024 0.000 1.183 82 P CA 0.362 63.459 63.100 -0.006 0.000 0.763 82 P CB 0.496 32.188 31.700 -0.014 0.000 0.807 83 D N 1.807 122.196 120.400 -0.017 0.000 2.990 83 D HA 0.056 4.856 4.640 0.267 0.000 0.227 83 D C -0.030 176.259 176.300 -0.018 0.000 1.249 83 D CA -0.353 53.637 54.000 -0.017 0.000 0.891 83 D CB 1.466 42.262 40.800 -0.005 0.000 1.647 83 D HN 0.159 nan 8.370 nan 0.000 0.530 84 D N 2.167 122.555 120.400 -0.020 0.000 2.309 84 D HA -0.068 4.733 4.640 0.267 0.000 0.212 84 D C 1.340 177.632 176.300 -0.013 0.000 0.968 84 D CA 0.615 54.604 54.000 -0.019 0.000 0.882 84 D CB 0.259 41.048 40.800 -0.019 0.000 0.918 84 D HN 0.436 nan 8.370 nan 0.000 0.503 85 A N -0.099 122.715 122.820 -0.009 0.000 2.308 85 A HA 0.077 4.557 4.320 0.267 0.000 0.217 85 A C 0.950 178.532 177.584 -0.003 0.000 1.216 85 A CA -0.114 51.920 52.037 -0.005 0.000 0.864 85 A CB 0.185 19.184 19.000 -0.002 0.000 0.902 85 A HN -0.112 nan 8.150 nan 0.000 0.499 86 K N 1.118 121.515 120.400 -0.005 0.000 2.334 86 K HA 0.589 5.069 4.320 0.267 0.000 0.265 86 K C -1.071 175.524 176.600 -0.007 0.000 1.039 86 K CA -0.234 56.051 56.287 -0.003 0.000 0.920 86 K CB 0.042 32.542 32.500 0.001 0.000 1.160 86 K HN 0.295 nan 8.250 nan 0.000 0.451 87 L N 5.133 126.353 121.223 -0.006 0.000 2.325 87 L HA 0.469 4.969 4.340 0.267 0.000 0.279 87 L C 0.084 176.949 176.870 -0.008 0.000 1.054 87 L CA -1.132 53.703 54.840 -0.008 0.000 0.804 87 L CB 1.026 43.082 42.059 -0.005 0.000 1.200 87 L HN 0.367 nan 8.230 nan 0.000 0.436 88 L N 3.365 124.581 121.223 -0.012 0.000 2.426 88 L HA 0.311 4.811 4.340 0.267 0.000 0.271 88 L C 0.171 177.038 176.870 -0.005 0.000 1.169 88 L CA -0.104 54.729 54.840 -0.011 0.000 0.836 88 L CB 0.606 42.653 42.059 -0.020 0.000 1.112 88 L HN 0.690 nan 8.230 nan 0.000 0.465 89 K N 0.219 120.618 120.400 -0.001 0.000 2.443 89 K HA 0.395 4.875 4.320 0.267 0.000 0.251 89 K C -1.172 175.431 176.600 0.005 0.000 0.972 89 K CA -1.057 55.231 56.287 0.002 0.000 0.833 89 K CB 1.732 34.233 32.500 0.002 0.000 1.317 89 K HN 0.299 nan 8.250 nan 0.000 0.441 90 D N -0.012 120.391 120.400 0.006 0.000 2.583 90 D HA 0.157 4.958 4.640 0.267 0.000 0.232 90 D C 1.112 177.419 176.300 0.010 0.000 1.128 90 D CA 2.722 56.728 54.000 0.009 0.000 0.859 90 D CB 0.219 41.023 40.800 0.007 0.000 1.169 90 D HN 0.794 nan 8.370 nan 0.000 0.481 91 G N 3.114 111.922 108.800 0.014 0.000 2.258 91 G HA2 -0.258 3.862 3.960 0.267 0.000 0.233 91 G HA3 -0.258 3.862 3.960 0.267 0.000 0.233 91 G C 0.133 175.042 174.900 0.015 0.000 1.006 91 G CA 0.084 45.193 45.100 0.014 0.000 0.620 91 G HN 0.633 nan 8.290 nan 0.000 0.511 92 D N 1.238 121.646 120.400 0.014 0.000 2.400 92 D HA 0.451 5.252 4.640 0.267 0.000 0.238 92 D C 1.132 177.445 176.300 0.022 0.000 1.157 92 D CA 0.765 54.772 54.000 0.013 0.000 0.889 92 D CB 0.756 41.562 40.800 0.010 0.000 1.199 92 D HN 0.854 nan 8.370 nan 0.000 0.436 93 I N -1.798 118.781 120.570 0.015 0.000 2.433 93 I HA 0.587 4.918 4.170 0.267 0.000 0.292 93 I C -0.888 175.242 176.117 0.021 0.000 1.001 93 I CA -0.922 60.390 61.300 0.020 0.000 1.119 93 I CB 1.796 39.793 38.000 -0.005 0.000 1.289 93 I HN -0.118 nan 8.210 nan 0.000 0.438 94 V N 5.284 125.233 119.914 0.058 0.000 2.638 94 V HA 0.418 4.698 4.120 0.267 0.000 0.306 94 V C -0.453 175.704 176.094 0.105 0.000 1.052 94 V CA -0.570 61.768 62.300 0.063 0.000 0.885 94 V CB 1.736 33.590 31.823 0.052 0.000 0.999 94 V HN 0.884 nan 8.190 nan 0.000 0.424 95 N N 4.549 123.269 118.700 0.033 0.000 2.421 95 N HA 0.555 5.455 4.740 0.267 0.000 0.285 95 N C -1.340 174.207 175.510 0.061 0.000 1.027 95 N CA -0.365 52.690 53.050 0.007 0.000 0.918 95 N CB 1.626 40.065 38.487 -0.080 0.000 1.152 95 N HN 0.670 nan 8.380 nan 0.000 0.485 96 I N 2.060 122.709 120.570 0.132 0.000 2.418 96 I HA 0.173 4.503 4.170 0.267 0.000 0.287 96 I C -0.648 175.514 176.117 0.075 0.000 1.008 96 I CA -0.804 60.559 61.300 0.104 0.000 1.104 96 I CB 1.740 39.819 38.000 0.130 0.000 1.264 96 I HN 0.375 nan 8.210 nan 0.000 0.438 97 D N 6.398 126.823 120.400 0.041 0.000 2.344 97 D HA 0.497 5.297 4.640 0.267 0.000 0.239 97 D C -1.017 175.305 176.300 0.038 0.000 1.064 97 D CA -0.205 53.818 54.000 0.038 0.000 0.829 97 D CB 2.011 42.835 40.800 0.041 0.000 1.129 97 D HN 0.088 nan 8.370 nan 0.000 0.506 98 V N 2.913 122.852 119.914 0.042 0.000 2.628 98 V HA 0.656 4.936 4.120 0.267 0.000 0.306 98 V C 0.041 176.133 176.094 -0.003 0.000 1.045 98 V CA -0.578 61.734 62.300 0.021 0.000 0.905 98 V CB 2.199 34.043 31.823 0.035 0.000 0.997 98 V HN 0.644 nan 8.190 nan 0.000 0.436 99 T N 3.205 117.712 114.554 -0.078 0.000 3.109 99 T HA 0.554 5.065 4.350 0.267 0.000 0.311 99 T C -0.703 173.869 174.700 -0.213 0.000 1.011 99 T CA -0.461 61.520 62.100 -0.198 0.000 1.026 99 T CB 1.554 70.108 68.868 -0.523 0.000 1.047 99 T HN 0.795 nan 8.240 nan 0.000 0.448 100 V N 1.445 121.259 119.914 -0.166 0.000 2.864 100 V HA 0.807 5.087 4.120 0.267 0.000 0.314 100 V C -0.760 175.187 176.094 -0.244 0.000 1.073 100 V CA -1.134 61.067 62.300 -0.165 0.000 0.956 100 V CB 1.734 33.504 31.823 -0.089 0.000 1.023 100 V HN 0.855 nan 8.190 nan 0.000 0.435 101 I N 2.752 123.149 120.570 -0.288 0.000 2.378 101 I HA 0.696 5.026 4.170 0.267 0.000 0.291 101 I C -0.474 175.529 176.117 -0.189 0.000 0.992 101 I CA -0.576 60.486 61.300 -0.397 0.000 1.154 101 I CB 1.901 39.595 38.000 -0.511 0.000 1.315 101 I HN 0.685 nan 8.210 nan 0.000 0.448 102 K N 4.910 125.243 120.400 -0.113 0.000 2.565 102 K HA 0.279 4.760 4.320 0.267 0.000 0.249 102 K C -0.536 176.084 176.600 0.033 0.000 0.958 102 K CA -0.357 55.909 56.287 -0.035 0.000 0.806 102 K CB 0.886 33.374 32.500 -0.019 0.000 1.194 102 K HN 0.519 nan 8.250 nan 0.000 0.434 103 D N 3.727 124.147 120.400 0.032 0.000 2.723 103 D HA -0.177 4.624 4.640 0.267 0.000 0.236 103 D C 0.699 177.103 176.300 0.172 0.000 1.138 103 D CA 2.513 56.565 54.000 0.086 0.000 0.676 103 D CB -1.085 39.769 40.800 0.090 0.000 1.069 103 D HN 1.042 nan 8.370 nan 0.000 0.430 104 G N -1.816 107.007 108.800 0.038 0.000 2.205 104 G HA2 -0.300 3.821 3.960 0.267 0.000 0.261 104 G HA3 -0.300 3.821 3.960 0.267 0.000 0.261 104 G C 0.276 175.007 174.900 -0.281 0.000 0.980 104 G CA 0.358 45.403 45.100 -0.093 0.000 0.632 104 G HN 0.469 nan 8.290 nan 0.000 0.533 105 F N 0.392 120.294 119.950 -0.079 0.000 2.492 105 F HA 0.741 5.430 4.527 0.271 0.000 0.327 105 F C 0.600 176.319 175.800 -0.135 0.000 1.079 105 F CA -1.075 56.911 58.000 -0.022 0.000 0.967 105 F CB 1.435 40.445 39.000 0.017 0.000 1.169 105 F HN 0.040 nan 8.300 nan 0.000 0.472 106 H N -0.141 118.982 119.070 0.088 0.000 2.467 106 H HA 0.608 5.360 4.556 0.327 0.000 0.331 106 H C 0.168 175.511 175.328 0.024 0.000 1.120 106 H CA -0.815 55.219 56.048 -0.022 0.000 1.270 106 H CB 1.357 31.050 29.762 -0.113 0.000 1.466 106 H HN 0.743 nan 8.280 nan 0.000 0.504 107 G N 1.492 110.335 108.800 0.072 0.000 2.557 107 G HA2 0.380 4.501 3.960 0.267 0.000 0.310 107 G HA3 0.380 4.501 3.960 0.267 0.000 0.310 107 G C -1.248 173.679 174.900 0.044 0.000 1.328 107 G CA -0.456 44.682 45.100 0.064 0.000 0.945 107 G HN 0.575 nan 8.290 nan 0.000 0.494 108 D N 0.655 121.108 120.400 0.089 0.000 2.593 108 D HA 0.687 5.487 4.640 0.267 0.000 0.251 108 D C -0.610 175.759 176.300 0.116 0.000 1.140 108 D CA -0.170 53.898 54.000 0.113 0.000 0.855 108 D CB 2.184 43.124 40.800 0.234 0.000 1.267 108 D HN 0.367 nan 8.370 nan 0.000 0.532 109 T N 0.911 115.518 114.554 0.089 0.000 2.886 109 T HA 0.629 5.139 4.350 0.267 0.000 0.330 109 T C -1.664 173.046 174.700 0.017 0.000 1.488 109 T CA -0.417 61.714 62.100 0.051 0.000 1.054 109 T CB 0.877 69.786 68.868 0.070 0.000 1.348 109 T HN 0.397 nan 8.240 nan 0.000 0.489 110 S N 2.373 118.045 115.700 -0.047 0.000 2.607 110 S HA 0.919 5.550 4.470 0.267 0.000 0.273 110 S C -1.415 173.063 174.600 -0.202 0.000 1.148 110 S CA -0.842 57.314 58.200 -0.073 0.000 0.833 110 S CB 2.099 65.266 63.200 -0.054 0.000 1.130 110 S HN 1.141 nan 8.310 nan 0.000 0.470 111 K N 0.178 120.397 120.400 -0.302 0.000 2.548 111 K HA 0.644 5.124 4.320 0.267 0.000 0.282 111 K C -1.314 174.826 176.600 -0.767 0.000 1.006 111 K CA -1.113 54.772 56.287 -0.670 0.000 0.892 111 K CB 1.243 33.449 32.500 -0.491 0.000 1.499 111 K HN 0.481 nan 8.250 nan 0.000 0.433 112 M N 1.591 120.516 119.600 -1.125 0.000 2.363 112 M HA 0.457 5.097 4.480 0.267 0.000 0.343 112 M C -1.223 174.789 176.300 -0.481 0.000 1.165 112 M CA -0.464 54.482 55.300 -0.589 0.000 1.046 112 M CB 0.470 32.782 32.600 -0.481 0.000 1.648 112 M HN 0.593 nan 8.290 nan 0.000 0.452 113 F N 2.581 122.464 119.950 -0.111 0.000 2.520 113 F HA 0.540 5.226 4.527 0.265 0.000 0.322 113 F C 0.049 175.831 175.800 -0.029 0.000 1.103 113 F CA -0.837 57.136 58.000 -0.045 0.000 0.926 113 F CB 1.368 40.346 39.000 -0.037 0.000 1.154 113 F HN 0.271 nan 8.300 nan 0.000 0.453 114 I N 4.107 124.769 120.570 0.154 0.000 2.331 114 I HA 0.295 4.625 4.170 0.267 0.000 0.292 114 I C -0.259 175.915 176.117 0.095 0.000 0.998 114 I CA -0.709 60.647 61.300 0.094 0.000 1.267 114 I CB 1.201 39.239 38.000 0.062 0.000 1.386 114 I HN 0.190 nan 8.210 nan 0.000 0.476 115 V N 6.183 126.137 119.914 0.067 0.000 2.407 115 V HA 0.673 4.954 4.120 0.267 0.000 0.278 115 V C 0.954 177.066 176.094 0.030 0.000 1.037 115 V CA 0.179 62.506 62.300 0.045 0.000 0.900 115 V CB 0.596 32.435 31.823 0.026 0.000 0.983 115 V HN 1.106 nan 8.190 nan 0.000 0.459 116 G N 4.590 113.405 108.800 0.025 0.000 2.564 116 G HA2 -0.305 3.815 3.960 0.267 0.000 0.273 116 G HA3 -0.305 3.815 3.960 0.267 0.000 0.273 116 G C 0.131 175.043 174.900 0.021 0.000 1.242 116 G CA 0.445 45.556 45.100 0.018 0.000 0.951 116 G HN 0.939 nan 8.290 nan 0.000 0.564 117 K N 2.704 123.114 120.400 0.017 0.000 2.412 117 K HA 0.331 4.811 4.320 0.267 0.000 0.284 117 K C -1.696 174.916 176.600 0.020 0.000 1.046 117 K CA -0.776 55.521 56.287 0.017 0.000 0.999 117 K CB 0.591 33.100 32.500 0.014 0.000 0.941 117 K HN 0.383 nan 8.250 nan 0.000 0.474 118 P HA 0.028 nan 4.420 nan 0.000 0.275 118 P C -0.772 176.541 177.300 0.022 0.000 1.228 118 P CA -0.357 62.758 63.100 0.025 0.000 0.786 118 P CB 1.090 32.808 31.700 0.029 0.000 0.927 119 T N -0.727 113.840 114.554 0.022 0.000 2.902 119 T HA 0.284 4.794 4.350 0.267 0.000 0.283 119 T C 1.431 176.146 174.700 0.026 0.000 1.009 119 T CA -0.702 61.411 62.100 0.021 0.000 1.051 119 T CB 0.529 69.408 68.868 0.018 0.000 0.999 119 T HN 0.020 nan 8.240 nan 0.000 0.474 120 I N 1.803 122.390 120.570 0.029 0.000 2.151 120 I HA -0.126 4.204 4.170 0.267 0.000 0.243 120 I C 2.489 178.636 176.117 0.050 0.000 1.080 120 I CA 1.602 62.924 61.300 0.036 0.000 1.339 120 I CB -0.818 37.202 38.000 0.033 0.000 1.039 120 I HN 0.773 nan 8.210 nan 0.000 0.409 121 M N 0.553 120.182 119.600 0.049 0.000 2.159 121 M HA -0.040 4.600 4.480 0.267 0.000 0.263 121 M C 2.164 178.485 176.300 0.034 0.000 1.063 121 M CA 2.059 57.397 55.300 0.064 0.000 1.110 121 M CB -1.286 31.346 32.600 0.052 0.000 1.374 121 M HN 0.196 nan 8.290 nan 0.000 0.411 122 G N -0.345 108.466 108.800 0.018 0.000 2.433 122 G HA2 -0.251 3.869 3.960 0.267 0.000 0.216 122 G HA3 -0.251 3.869 3.960 0.267 0.000 0.216 122 G C 1.461 176.372 174.900 0.019 0.000 1.186 122 G CA 0.939 46.042 45.100 0.004 0.000 0.779 122 G HN 0.549 nan 8.290 nan 0.000 0.543 123 E N 0.789 121.009 120.200 0.034 0.000 2.085 123 E HA -0.191 4.320 4.350 0.267 0.000 0.194 123 E C 2.443 179.076 176.600 0.056 0.000 0.994 123 E CA 1.160 57.586 56.400 0.042 0.000 0.801 123 E CB -0.276 29.448 29.700 0.040 0.000 0.743 123 E HN 0.489 nan 8.360 nan 0.000 0.453 124 R N 0.064 120.610 120.500 0.076 0.000 2.066 124 R HA -0.139 4.361 4.340 0.267 0.000 0.232 124 R C 2.724 179.119 176.300 0.158 0.000 1.131 124 R CA 1.303 57.481 56.100 0.130 0.000 0.955 124 R CB -0.432 29.973 30.300 0.175 0.000 0.851 124 R HN 0.222 nan 8.270 nan 0.000 0.432 125 L N 0.899 122.151 121.223 0.048 0.000 2.042 125 L HA -0.207 4.293 4.340 0.267 0.000 0.210 125 L C 2.196 179.036 176.870 -0.050 0.000 1.076 125 L CA 1.768 56.491 54.840 -0.196 0.000 0.749 125 L CB -0.709 41.123 42.059 -0.377 0.000 0.893 125 L HN 0.310 nan 8.230 nan 0.000 0.432 126 C N -0.625 118.688 119.300 0.022 0.000 2.453 126 C HA -0.111 4.510 4.460 0.267 0.000 0.277 126 C C 2.891 177.931 174.990 0.082 0.000 1.262 126 C CA 1.019 60.118 59.018 0.134 0.000 1.718 126 C CB -1.003 26.820 27.740 0.139 0.000 2.031 126 C HN 0.611 nan 8.230 nan 0.000 0.480 127 R N 0.821 121.339 120.500 0.029 0.000 2.073 127 R HA -0.100 4.400 4.340 0.267 0.000 0.234 127 R C 2.017 178.303 176.300 -0.024 0.000 1.134 127 R CA 1.647 57.722 56.100 -0.041 0.000 0.952 127 R CB -0.239 30.070 30.300 0.015 0.000 0.850 127 R HN 0.336 nan 8.270 nan 0.000 0.433 128 I N 0.854 121.491 120.570 0.112 0.000 2.226 128 I HA -0.204 4.127 4.170 0.267 0.000 0.245 128 I C 2.057 178.305 176.117 0.218 0.000 1.100 128 I CA 1.535 62.983 61.300 0.246 0.000 1.374 128 I CB -1.304 36.896 38.000 0.334 0.000 1.057 128 I HN 0.273 nan 8.210 nan 0.000 0.413 129 T N 0.308 114.924 114.554 0.102 0.000 2.746 129 T HA -0.253 4.258 4.350 0.267 0.000 0.267 129 T C 1.863 176.504 174.700 -0.098 0.000 1.039 129 T CA 1.535 63.680 62.100 0.075 0.000 1.142 129 T CB -0.226 68.714 68.868 0.121 0.000 0.866 129 T HN 0.391 nan 8.240 nan 0.000 0.444 130 Q N 0.450 119.969 119.800 -0.467 0.000 2.084 130 Q HA -0.179 4.321 4.340 0.267 0.000 0.202 130 Q C 2.293 177.854 176.000 -0.731 0.000 0.978 130 Q CA 1.503 56.696 55.803 -1.018 0.000 0.844 130 Q CB -0.078 27.665 28.738 -1.658 0.000 0.898 130 Q HN 0.348 nan 8.270 nan 0.000 0.426 131 E N 0.302 120.257 120.200 -0.408 0.000 2.153 131 E HA -0.152 4.359 4.350 0.267 0.000 0.194 131 E C 1.868 178.347 176.600 -0.201 0.000 0.988 131 E CA 1.641 57.895 56.400 -0.244 0.000 0.811 131 E CB -0.241 29.436 29.700 -0.038 0.000 0.746 131 E HN 0.454 nan 8.360 nan 0.000 0.466 132 S N -0.282 115.405 115.700 -0.023 0.000 2.402 132 S HA -0.128 4.503 4.470 0.267 0.000 0.229 132 S C 1.953 176.574 174.600 0.035 0.000 1.021 132 S CA 0.965 59.196 58.200 0.051 0.000 0.974 132 S CB -0.461 62.895 63.200 0.261 0.000 0.800 132 S HN 0.316 nan 8.310 nan 0.000 0.484 133 L N 0.511 121.742 121.223 0.013 0.000 2.044 133 L HA 0.101 4.602 4.340 0.267 0.000 0.205 133 L C 2.243 179.245 176.870 0.220 0.000 1.075 133 L CA 1.683 56.587 54.840 0.106 0.000 0.747 133 L CB -1.237 40.872 42.059 0.082 0.000 0.903 133 L HN 0.197 nan 8.230 nan 0.000 0.435 134 Y N 0.430 120.702 120.300 -0.046 0.000 2.128 134 Y HA -0.199 4.510 4.550 0.264 0.000 0.284 134 Y C 2.488 178.346 175.900 -0.070 0.000 1.154 134 Y CA 1.611 59.677 58.100 -0.058 0.000 1.149 134 Y CB -1.373 37.028 38.460 -0.097 0.000 0.976 134 Y HN 0.402 nan 8.280 nan 0.000 0.505 135 L N -0.866 120.380 121.223 0.038 0.000 2.131 135 L HA 0.050 4.550 4.340 0.267 0.000 0.210 135 L C 2.289 179.171 176.870 0.020 0.000 1.092 135 L CA 1.962 56.774 54.840 -0.047 0.000 0.759 135 L CB -1.487 40.440 42.059 -0.219 0.000 0.903 135 L HN -0.023 nan 8.230 nan 0.000 0.435 136 A N 0.533 123.392 122.820 0.066 0.000 1.898 136 A HA -0.026 4.455 4.320 0.267 0.000 0.216 136 A C 2.305 179.959 177.584 0.117 0.000 1.181 136 A CA 1.892 53.994 52.037 0.108 0.000 0.620 136 A CB -0.961 18.137 19.000 0.162 0.000 0.819 136 A HN 0.510 nan 8.150 nan 0.000 0.442 137 L N -0.969 120.322 121.223 0.112 0.000 2.083 137 L HA -0.174 4.327 4.340 0.267 0.000 0.209 137 L C 2.697 179.608 176.870 0.068 0.000 1.083 137 L CA 1.328 56.214 54.840 0.076 0.000 0.752 137 L CB -0.464 41.616 42.059 0.035 0.000 0.899 137 L HN 0.335 nan 8.230 nan 0.000 0.433 138 R N -0.464 120.072 120.500 0.061 0.000 2.285 138 R HA -0.063 4.437 4.340 0.267 0.000 0.213 138 R C 1.999 178.413 176.300 0.190 0.000 1.068 138 R CA 0.941 57.106 56.100 0.108 0.000 1.004 138 R CB -0.146 30.187 30.300 0.055 0.000 0.873 138 R HN 0.436 nan 8.270 nan 0.000 0.467 139 M N -0.023 119.638 119.600 0.102 0.000 2.510 139 M HA 0.049 4.690 4.480 0.267 0.000 0.256 139 M C 0.258 176.579 176.300 0.035 0.000 1.132 139 M CA 0.229 55.548 55.300 0.032 0.000 1.105 139 M CB 0.732 33.350 32.600 0.030 0.000 1.375 139 M HN -0.204 nan 8.290 nan 0.000 0.477 140 V N 4.077 124.059 119.914 0.114 0.000 2.493 140 V HA 0.024 4.305 4.120 0.267 0.000 0.292 140 V C 0.054 176.221 176.094 0.123 0.000 1.016 140 V CA 0.509 62.890 62.300 0.136 0.000 1.097 140 V CB -0.913 31.005 31.823 0.159 0.000 0.947 140 V HN 0.419 nan 8.190 nan 0.000 0.479 141 K N 4.496 124.947 120.400 0.086 0.000 2.639 141 K HA 0.479 4.959 4.320 0.267 0.000 0.279 141 K C -3.427 173.202 176.600 0.049 0.000 0.976 141 K CA -1.885 54.444 56.287 0.070 0.000 0.861 141 K CB 1.489 34.002 32.500 0.021 0.000 1.436 141 K HN 0.195 nan 8.250 nan 0.000 0.400 142 P HA -0.004 nan 4.420 nan 0.000 0.265 142 P C 0.699 178.008 177.300 0.014 0.000 1.187 142 P CA 1.996 65.118 63.100 0.036 0.000 0.766 142 P CB 0.539 32.259 31.700 0.033 0.000 0.820 143 G N 1.713 110.519 108.800 0.010 0.000 2.268 143 G HA2 -0.281 3.839 3.960 0.267 0.000 0.240 143 G HA3 -0.281 3.839 3.960 0.267 0.000 0.240 143 G C 0.202 175.095 174.900 -0.011 0.000 1.010 143 G CA -0.058 45.040 45.100 -0.003 0.000 0.618 143 G HN 0.594 nan 8.290 nan 0.000 0.516 144 I N 1.825 122.390 120.570 -0.010 0.000 2.638 144 I HA 0.470 4.801 4.170 0.267 0.000 0.286 144 I C 0.344 176.448 176.117 -0.021 0.000 1.088 144 I CA -1.036 60.254 61.300 -0.017 0.000 1.397 144 I CB 0.911 38.903 38.000 -0.014 0.000 1.414 144 I HN 0.223 nan 8.210 nan 0.000 0.566 145 N N 5.826 124.508 118.700 -0.030 0.000 2.473 145 N HA 0.199 5.100 4.740 0.267 0.000 0.291 145 N C 0.798 176.273 175.510 -0.059 0.000 1.083 145 N CA -0.288 52.734 53.050 -0.047 0.000 0.951 145 N CB 1.381 39.842 38.487 -0.044 0.000 1.164 145 N HN 0.689 nan 8.380 nan 0.000 0.480 146 L N 2.517 123.681 121.223 -0.097 0.000 2.187 146 L HA -0.131 4.370 4.340 0.267 0.000 0.213 146 L C 2.490 179.302 176.870 -0.098 0.000 1.100 146 L CA 0.939 55.706 54.840 -0.122 0.000 0.765 146 L CB -0.195 41.742 42.059 -0.203 0.000 0.904 146 L HN 0.603 nan 8.230 nan 0.000 0.437 147 R N 0.574 121.019 120.500 -0.093 0.000 2.096 147 R HA -0.198 4.302 4.340 0.267 0.000 0.235 147 R C 2.042 178.311 176.300 -0.053 0.000 1.127 147 R CA 1.611 57.657 56.100 -0.089 0.000 0.968 147 R CB -0.035 30.219 30.300 -0.077 0.000 0.861 147 R HN 0.444 nan 8.270 nan 0.000 0.440 148 E N 0.190 120.370 120.200 -0.034 0.000 2.077 148 E HA -0.197 4.313 4.350 0.267 0.000 0.193 148 E C 2.053 178.657 176.600 0.008 0.000 0.989 148 E CA 1.524 57.918 56.400 -0.011 0.000 0.800 148 E CB -0.114 29.579 29.700 -0.011 0.000 0.746 148 E HN 0.432 nan 8.360 nan 0.000 0.452 149 I N 0.893 121.468 120.570 0.009 0.000 2.202 149 I HA -0.163 4.167 4.170 0.267 0.000 0.242 149 I C 2.598 178.753 176.117 0.063 0.000 1.091 149 I CA 1.176 62.503 61.300 0.045 0.000 1.368 149 I CB -0.598 37.440 38.000 0.063 0.000 1.058 149 I HN 0.161 nan 8.210 nan 0.000 0.410 150 G N 0.566 109.378 108.800 0.020 0.000 2.422 150 G HA2 -0.222 3.899 3.960 0.267 0.000 0.218 150 G HA3 -0.222 3.899 3.960 0.267 0.000 0.218 150 G C 1.873 176.815 174.900 0.071 0.000 1.146 150 G CA 0.824 45.941 45.100 0.029 0.000 0.769 150 G HN 0.485 nan 8.290 nan 0.000 0.547 151 A N 1.169 124.012 122.820 0.038 0.000 1.902 151 A HA 0.261 4.741 4.320 0.267 0.000 0.217 151 A C 2.808 180.449 177.584 0.094 0.000 1.181 151 A CA 2.264 54.339 52.037 0.062 0.000 0.623 151 A CB -0.753 18.267 19.000 0.033 0.000 0.818 151 A HN 0.758 nan 8.150 nan 0.000 0.443 152 A N -0.131 122.742 122.820 0.088 0.000 1.898 152 A HA -0.039 4.442 4.320 0.267 0.000 0.216 152 A C 2.121 179.799 177.584 0.157 0.000 1.181 152 A CA 1.415 53.514 52.037 0.104 0.000 0.620 152 A CB -0.574 18.468 19.000 0.071 0.000 0.819 152 A HN 0.491 nan 8.150 nan 0.000 0.442 153 I N -0.566 120.106 120.570 0.169 0.000 2.127 153 I HA -0.333 3.998 4.170 0.267 0.000 0.241 153 I C 2.850 179.121 176.117 0.256 0.000 1.075 153 I CA 1.969 63.404 61.300 0.224 0.000 1.334 153 I CB -0.402 37.744 38.000 0.244 0.000 1.040 153 I HN 0.554 nan 8.210 nan 0.000 0.405 154 Q N 1.524 121.459 119.800 0.225 0.000 2.061 154 Q HA -0.298 4.203 4.340 0.267 0.000 0.204 154 Q C 2.268 178.368 176.000 0.166 0.000 0.984 154 Q CA 2.007 57.933 55.803 0.205 0.000 0.846 154 Q CB -0.088 28.779 28.738 0.214 0.000 0.902 154 Q HN 0.353 nan 8.270 nan 0.000 0.421 155 K N -0.513 119.983 120.400 0.159 0.000 2.032 155 K HA -0.204 4.277 4.320 0.267 0.000 0.209 155 K C 1.936 178.624 176.600 0.146 0.000 1.048 155 K CA 1.532 57.897 56.287 0.129 0.000 0.927 155 K CB -0.356 32.217 32.500 0.122 0.000 0.712 155 K HN 0.250 nan 8.250 nan 0.000 0.441 156 F N 1.148 121.130 119.950 0.053 0.000 2.102 156 F HA -0.188 4.499 4.527 0.266 0.000 0.298 156 F C 1.864 177.689 175.800 0.043 0.000 1.105 156 F CA 1.287 59.312 58.000 0.042 0.000 1.239 156 F CB -0.444 38.589 39.000 0.054 0.000 0.991 156 F HN -0.190 nan 8.300 nan 0.000 0.474 157 V N 0.750 120.715 119.914 0.086 0.000 2.295 157 V HA -0.304 3.976 4.120 0.267 0.000 0.246 157 V C 2.212 178.278 176.094 -0.046 0.000 1.049 157 V CA 2.390 64.711 62.300 0.035 0.000 1.024 157 V CB -0.773 31.166 31.823 0.193 0.000 0.648 157 V HN 0.369 nan 8.190 nan 0.000 0.447 158 E N 0.331 120.527 120.200 -0.008 0.000 2.268 158 E HA -0.109 4.401 4.350 0.267 0.000 0.195 158 E C 2.235 178.761 176.600 -0.123 0.000 0.995 158 E CA 1.029 57.409 56.400 -0.033 0.000 0.836 158 E CB -0.278 29.430 29.700 0.013 0.000 0.763 158 E HN 0.611 nan 8.360 nan 0.000 0.491 159 A N 1.580 124.301 122.820 -0.165 0.000 2.015 159 A HA -0.155 4.325 4.320 0.267 0.000 0.219 159 A C 1.793 179.188 177.584 -0.314 0.000 1.163 159 A CA 0.993 52.912 52.037 -0.197 0.000 0.646 159 A CB -0.044 18.848 19.000 -0.180 0.000 0.806 159 A HN 0.016 nan 8.150 nan 0.000 0.448 160 E N -1.098 118.817 120.200 -0.474 0.000 2.489 160 E HA 0.168 4.678 4.350 0.267 0.000 0.193 160 E C 1.230 177.337 176.600 -0.823 0.000 1.057 160 E CA 0.618 56.580 56.400 -0.730 0.000 0.866 160 E CB -0.217 28.858 29.700 -1.041 0.000 0.916 160 E HN 0.760 nan 8.360 nan 0.000 0.500 161 G N 1.051 109.584 108.800 -0.446 0.000 2.143 161 G HA2 -0.270 3.850 3.960 0.267 0.000 0.249 161 G HA3 -0.270 3.850 3.960 0.267 0.000 0.249 161 G C 0.065 174.908 174.900 -0.095 0.000 0.981 161 G CA 0.214 45.158 45.100 -0.260 0.000 0.665 161 G HN 0.131 nan 8.290 nan 0.000 0.528 162 F N 1.148 121.065 119.950 -0.056 0.000 2.403 162 F HA 0.830 5.518 4.527 0.267 0.000 0.326 162 F C 0.974 176.761 175.800 -0.021 0.000 1.099 162 F CA -1.353 56.626 58.000 -0.036 0.000 1.036 162 F CB 1.377 40.353 39.000 -0.039 0.000 1.336 162 F HN 0.395 nan 8.300 nan 0.000 0.497 163 S N -0.717 115.110 115.700 0.212 0.000 2.599 163 S HA 0.809 5.440 4.470 0.267 0.000 0.287 163 S C -1.439 173.216 174.600 0.090 0.000 1.105 163 S CA -0.832 57.433 58.200 0.108 0.000 0.899 163 S CB 1.585 64.821 63.200 0.059 0.000 1.100 163 S HN 0.309 nan 8.310 nan 0.000 0.482 164 V N 2.114 122.070 119.914 0.071 0.000 2.394 164 V HA 0.380 4.661 4.120 0.267 0.000 0.282 164 V C -0.060 176.048 176.094 0.023 0.000 1.031 164 V CA -0.775 61.575 62.300 0.084 0.000 0.881 164 V CB 1.527 33.441 31.823 0.152 0.000 0.982 164 V HN 0.824 nan 8.190 nan 0.000 0.451 165 V N 7.100 127.049 119.914 0.059 0.000 2.521 165 V HA 0.165 4.446 4.120 0.267 0.000 0.286 165 V C 1.375 177.481 176.094 0.020 0.000 1.034 165 V CA -0.158 62.171 62.300 0.048 0.000 1.045 165 V CB 0.874 32.776 31.823 0.132 0.000 0.974 165 V HN 0.824 nan 8.190 nan 0.000 0.480 166 R N 3.134 123.556 120.500 -0.129 0.000 2.189 166 R HA 0.048 4.548 4.340 0.267 0.000 0.203 166 R C 1.636 177.869 176.300 -0.111 0.000 1.012 166 R CA 0.337 56.284 56.100 -0.254 0.000 1.015 166 R CB -0.093 29.922 30.300 -0.473 0.000 0.938 166 R HN 0.679 nan 8.270 nan 0.000 0.472 167 E N -0.088 119.984 120.200 -0.213 0.000 2.338 167 E HA -0.052 4.458 4.350 0.267 0.000 0.197 167 E C -0.334 175.810 176.600 -0.759 0.000 1.007 167 E CA 0.912 57.009 56.400 -0.506 0.000 0.849 167 E CB -0.058 29.200 29.700 -0.738 0.000 0.774 167 E HN 0.293 nan 8.360 nan 0.000 0.506 168 Y N -1.405 118.943 120.300 0.080 0.000 2.536 168 Y HA 0.513 5.214 4.550 0.252 0.000 0.347 168 Y C 0.078 176.102 175.900 0.208 0.000 1.000 168 Y CA -1.463 56.705 58.100 0.113 0.000 1.051 168 Y CB 1.551 40.057 38.460 0.077 0.000 1.259 168 Y HN -0.033 nan 8.280 nan 0.000 0.468 169 C N -1.075 118.439 119.300 0.356 0.000 3.323 169 C HA 0.977 5.597 4.460 0.267 0.000 0.324 169 C C 0.503 175.700 174.990 0.345 0.000 1.428 169 C CA -0.771 58.397 59.018 0.250 0.000 1.368 169 C CB 1.138 28.912 27.740 0.056 0.000 1.731 169 C HN 1.136 nan 8.230 nan 0.000 0.455 170 G N -0.207 108.698 108.800 0.175 0.000 2.621 170 G HA2 0.642 4.763 3.960 0.267 0.000 0.271 170 G HA3 0.642 4.763 3.960 0.267 0.000 0.271 170 G C -0.785 174.246 174.900 0.218 0.000 1.236 170 G CA 0.206 45.442 45.100 0.226 0.000 0.958 170 G HN 1.587 nan 8.290 nan 0.000 0.512 171 H N -3.757 115.459 119.070 0.244 0.000 3.037 171 H HA 0.567 5.316 4.556 0.322 0.000 0.336 171 H C 0.132 175.607 175.328 0.246 0.000 1.323 171 H CA -0.651 55.520 56.048 0.205 0.000 1.159 171 H CB 0.465 30.381 29.762 0.256 0.000 1.882 171 H HN 0.830 nan 8.280 nan 0.000 0.535 172 G N 0.365 109.347 108.800 0.303 0.000 2.594 172 G HA2 0.422 4.542 3.960 0.267 0.000 0.243 172 G HA3 0.422 4.542 3.960 0.267 0.000 0.243 172 G C -0.622 174.479 174.900 0.335 0.000 1.229 172 G CA -0.155 45.120 45.100 0.291 0.000 0.843 172 G HN 0.881 nan 8.290 nan 0.000 0.578 173 I N -0.023 120.703 120.570 0.261 0.000 2.918 173 I HA 0.686 5.017 4.170 0.267 0.000 0.301 173 I C 0.349 176.585 176.117 0.199 0.000 1.312 173 I CA 0.016 61.454 61.300 0.230 0.000 1.007 173 I CB 1.944 40.093 38.000 0.248 0.000 1.281 173 I HN 0.932 nan 8.210 nan 0.000 0.440 174 G N 4.963 113.863 108.800 0.166 0.000 2.667 174 G HA2 0.116 4.236 3.960 0.267 0.000 0.081 174 G HA3 0.116 4.236 3.960 0.267 0.000 0.081 174 G C 0.140 175.062 174.900 0.037 0.000 1.105 174 G CA -0.412 44.822 45.100 0.224 0.000 1.326 174 G HN 0.518 nan 8.290 nan 0.000 0.603 175 R N 0.567 120.920 120.500 -0.244 0.000 2.235 175 R HA 0.198 4.698 4.340 0.267 0.000 0.213 175 R C 1.193 177.489 176.300 -0.006 0.000 1.059 175 R CA 0.778 56.680 56.100 -0.329 0.000 0.997 175 R CB 0.018 30.078 30.300 -0.399 0.000 0.884 175 R HN 0.393 nan 8.270 nan 0.000 0.462 176 G N -0.878 107.881 108.800 -0.068 0.000 2.400 176 G HA2 0.185 4.305 3.960 0.267 0.000 0.333 176 G HA3 0.185 4.305 3.960 0.267 0.000 0.333 176 G C -0.183 174.435 174.900 -0.470 0.000 1.143 176 G CA -0.649 44.366 45.100 -0.142 0.000 0.914 176 G HN -0.047 nan 8.290 nan 0.000 0.480 177 F N 1.180 120.584 119.950 -0.910 0.000 2.084 177 F HA 0.058 4.773 4.527 0.312 0.000 0.296 177 F C 0.738 176.050 175.800 -0.814 0.000 1.111 177 F CA 0.796 58.133 58.000 -1.105 0.000 1.224 177 F CB -0.375 38.016 39.000 -1.016 0.000 0.991 177 F HN 0.428 nan 8.300 nan 0.000 0.471 178 H N 0.298 119.269 119.070 -0.165 0.000 2.762 178 H HA 0.432 4.976 4.556 -0.021 0.000 0.310 178 H C -0.598 174.737 175.328 0.012 0.000 1.004 178 H CA -0.634 55.288 56.048 -0.209 0.000 1.267 178 H CB 0.807 30.360 29.762 -0.347 0.000 1.437 178 H HN 0.179 nan 8.280 nan 0.000 0.498 179 E N 1.603 121.915 120.200 0.187 0.000 2.355 179 E HA 0.292 4.802 4.350 0.267 0.000 0.261 179 E C -0.420 176.277 176.600 0.161 0.000 0.943 179 E CA -1.138 55.352 56.400 0.150 0.000 0.806 179 E CB 1.902 31.678 29.700 0.127 0.000 1.286 179 E HN 0.508 nan 8.360 nan 0.000 0.424 180 E N 1.803 122.069 120.200 0.110 0.000 2.390 180 E HA 0.144 4.654 4.350 0.267 0.000 0.261 180 E C -2.014 174.634 176.600 0.080 0.000 1.076 180 E CA -1.356 55.092 56.400 0.080 0.000 0.905 180 E CB 0.367 30.095 29.700 0.047 0.000 0.984 180 E HN 0.246 nan 8.360 nan 0.000 0.427 181 P HA 0.115 nan 4.420 nan 0.000 0.284 181 P C -1.085 176.214 177.300 -0.002 0.000 1.287 181 P CA -0.608 62.480 63.100 -0.020 0.000 0.824 181 P CB 0.850 32.489 31.700 -0.101 0.000 1.180 182 Q N -0.370 119.417 119.800 -0.021 0.000 2.288 182 Q HA 0.369 4.869 4.340 0.267 0.000 0.254 182 Q C -0.663 175.281 176.000 -0.093 0.000 0.932 182 Q CA -0.553 55.246 55.803 -0.006 0.000 0.902 182 Q CB 1.126 29.855 28.738 -0.015 0.000 1.203 182 Q HN 0.164 nan 8.270 nan 0.000 0.415 183 V N 4.634 124.491 119.914 -0.094 0.000 2.266 183 V HA 0.149 4.430 4.120 0.267 0.000 0.271 183 V C -0.484 175.404 176.094 -0.343 0.000 1.032 183 V CA -0.586 61.597 62.300 -0.195 0.000 0.806 183 V CB 0.461 32.219 31.823 -0.108 0.000 1.052 183 V HN 0.589 nan 8.190 nan 0.000 0.449 184 L N 3.635 124.664 121.223 -0.324 0.000 2.439 184 L HA 0.312 4.813 4.340 0.267 0.000 0.269 184 L C 0.969 177.609 176.870 -0.384 0.000 1.179 184 L CA 0.519 55.129 54.840 -0.383 0.000 0.828 184 L CB 0.073 41.812 42.059 -0.534 0.000 1.106 184 L HN 0.577 nan 8.230 nan 0.000 0.467 185 H N 2.171 121.335 119.070 0.155 0.000 2.524 185 H HA 0.280 4.996 4.556 0.266 0.000 0.299 185 H C -1.122 174.374 175.328 0.279 0.000 1.074 185 H CA -0.158 56.010 56.048 0.200 0.000 1.115 185 H CB -0.211 29.687 29.762 0.226 0.000 1.522 185 H HN 0.518 nan 8.280 nan 0.000 0.543 186 Y N -3.219 117.143 120.300 0.103 0.000 2.670 186 Y HA 0.377 5.085 4.550 0.264 0.000 0.334 186 Y C -1.287 174.638 175.900 0.042 0.000 1.185 186 Y CA -2.193 55.957 58.100 0.083 0.000 1.053 186 Y CB 0.747 39.253 38.460 0.077 0.000 1.298 186 Y HN -0.161 nan 8.280 nan 0.000 0.459 187 D N 1.227 121.667 120.400 0.067 0.000 2.348 187 D HA 0.412 5.212 4.640 0.267 0.000 0.253 187 D C -0.851 175.399 176.300 -0.083 0.000 1.161 187 D CA 0.670 54.648 54.000 -0.036 0.000 0.876 187 D CB 0.943 41.770 40.800 0.044 0.000 1.160 187 D HN 0.766 nan 8.370 nan 0.000 0.459 188 S N 2.783 118.370 115.700 -0.188 0.000 2.547 188 S HA 0.343 4.973 4.470 0.267 0.000 0.281 188 S C 0.576 175.126 174.600 -0.084 0.000 1.118 188 S CA -0.808 57.309 58.200 -0.138 0.000 0.947 188 S CB 1.022 64.050 63.200 -0.287 0.000 1.053 188 S HN 0.511 nan 8.310 nan 0.000 0.482 189 R N 2.006 122.485 120.500 -0.034 0.000 2.316 189 R HA 0.081 4.581 4.340 0.267 0.000 0.202 189 R C 1.645 177.923 176.300 -0.036 0.000 1.029 189 R CA 0.685 56.769 56.100 -0.027 0.000 1.018 189 R CB 0.077 30.373 30.300 -0.008 0.000 0.888 189 R HN 0.704 nan 8.270 nan 0.000 0.471 190 E N 0.545 120.716 120.200 -0.048 0.000 2.250 190 E HA -0.012 4.498 4.350 0.267 0.000 0.192 190 E C -0.264 176.296 176.600 -0.068 0.000 0.986 190 E CA 0.438 56.809 56.400 -0.048 0.000 0.849 190 E CB 0.474 30.149 29.700 -0.042 0.000 0.797 190 E HN 0.081 nan 8.360 nan 0.000 0.482 191 T N 1.192 115.687 114.554 -0.097 0.000 2.769 191 T HA 0.110 4.620 4.350 0.267 0.000 0.293 191 T C -0.197 174.452 174.700 -0.084 0.000 0.931 191 T CA 0.100 62.134 62.100 -0.110 0.000 1.139 191 T CB 0.190 68.965 68.868 -0.155 0.000 0.881 191 T HN 0.136 nan 8.240 nan 0.000 0.532 192 N N 2.894 121.549 118.700 -0.076 0.000 2.751 192 N HA 0.387 5.287 4.740 0.267 0.000 0.238 192 N C -1.734 173.738 175.510 -0.063 0.000 1.351 192 N CA -0.275 52.739 53.050 -0.061 0.000 0.751 192 N CB 0.714 39.174 38.487 -0.044 0.000 1.342 192 N HN 0.270 nan 8.380 nan 0.000 0.540 193 V N 2.631 122.498 119.914 -0.078 0.000 2.532 193 V HA 0.325 4.605 4.120 0.267 0.000 0.294 193 V C -0.112 175.934 176.094 -0.080 0.000 1.036 193 V CA -0.708 61.541 62.300 -0.084 0.000 0.876 193 V CB 1.682 33.431 31.823 -0.124 0.000 1.012 193 V HN 0.175 nan 8.190 nan 0.000 0.432 194 V N 5.889 125.771 119.914 -0.053 0.000 2.432 194 V HA 0.349 4.629 4.120 0.267 0.000 0.275 194 V C 0.210 176.286 176.094 -0.029 0.000 1.043 194 V CA -0.560 61.718 62.300 -0.037 0.000 0.925 194 V CB 1.386 33.196 31.823 -0.022 0.000 0.985 194 V HN 0.563 nan 8.190 nan 0.000 0.466 195 L N 5.892 127.105 121.223 -0.017 0.000 2.461 195 L HA 0.313 4.813 4.340 0.267 0.000 0.272 195 L C 0.333 177.226 176.870 0.039 0.000 1.197 195 L CA 0.602 55.455 54.840 0.021 0.000 0.836 195 L CB 0.186 42.286 42.059 0.068 0.000 1.105 195 L HN 0.639 nan 8.230 nan 0.000 0.477 196 K N 3.561 123.998 120.400 0.061 0.000 2.464 196 K HA 0.496 4.976 4.320 0.267 0.000 0.253 196 K C -2.524 174.121 176.600 0.074 0.000 0.933 196 K CA -1.804 54.516 56.287 0.055 0.000 0.801 196 K CB 1.761 34.286 32.500 0.043 0.000 1.271 196 K HN 0.257 nan 8.250 nan 0.000 0.430 197 P HA -0.023 nan 4.420 nan 0.000 0.267 197 P C 0.561 177.895 177.300 0.057 0.000 1.200 197 P CA 0.877 64.010 63.100 0.054 0.000 0.772 197 P CB 0.542 32.264 31.700 0.037 0.000 0.855 198 G N 1.118 109.951 108.800 0.055 0.000 2.195 198 G HA2 -0.261 3.860 3.960 0.267 0.000 0.246 198 G HA3 -0.261 3.860 3.960 0.267 0.000 0.246 198 G C 0.167 175.119 174.900 0.087 0.000 0.984 198 G CA -0.287 44.847 45.100 0.056 0.000 0.633 198 G HN 0.447 nan 8.290 nan 0.000 0.525 199 M N 2.121 121.796 119.600 0.125 0.000 2.217 199 M HA 0.462 5.102 4.480 0.267 0.000 0.354 199 M C 0.622 177.045 176.300 0.205 0.000 1.225 199 M CA 0.679 56.098 55.300 0.198 0.000 1.137 199 M CB 1.070 33.831 32.600 0.267 0.000 1.576 199 M HN 0.389 nan 8.290 nan 0.000 0.461 200 T N 1.287 115.971 114.554 0.217 0.000 2.812 200 T HA 0.796 5.306 4.350 0.267 0.000 0.282 200 T C -0.783 174.052 174.700 0.225 0.000 0.990 200 T CA -0.735 61.429 62.100 0.106 0.000 0.960 200 T CB 0.806 69.730 68.868 0.095 0.000 0.948 200 T HN 0.592 nan 8.240 nan 0.000 0.438 201 F N -0.939 119.035 119.950 0.040 0.000 2.831 201 F HA 0.846 5.520 4.527 0.245 0.000 0.318 201 F C -0.472 175.308 175.800 -0.033 0.000 1.174 201 F CA -1.181 56.820 58.000 0.001 0.000 0.918 201 F CB 0.883 39.887 39.000 0.007 0.000 1.364 201 F HN 0.704 nan 8.300 nan 0.000 0.475 202 T N -0.594 114.006 114.554 0.077 0.000 2.940 202 T HA 0.836 5.347 4.350 0.267 0.000 0.288 202 T C -0.872 173.965 174.700 0.228 0.000 1.033 202 T CA -0.680 61.423 62.100 0.004 0.000 1.033 202 T CB 1.788 70.540 68.868 -0.194 0.000 1.079 202 T HN 0.728 nan 8.240 nan 0.000 0.496 203 I N 1.785 122.496 120.570 0.233 0.000 2.478 203 I HA 0.378 4.708 4.170 0.267 0.000 0.287 203 I C -0.449 175.836 176.117 0.280 0.000 1.042 203 I CA -0.700 60.822 61.300 0.371 0.000 1.067 203 I CB 1.993 40.187 38.000 0.323 0.000 1.233 203 I HN 0.968 nan 8.210 nan 0.000 0.431 204 E N 6.414 126.799 120.200 0.308 0.000 3.711 204 E HA 0.254 4.765 4.350 0.267 0.000 0.267 204 E C -2.900 173.468 176.600 -0.386 0.000 1.198 204 E CA -1.548 54.872 56.400 0.033 0.000 1.150 204 E CB 0.768 30.569 29.700 0.168 0.000 1.297 204 E HN 0.201 nan 8.360 nan 0.000 0.399 205 P HA -0.032 nan 4.420 nan 0.000 0.265 205 P C -0.368 176.807 177.300 -0.209 0.000 1.193 205 P CA 0.276 62.942 63.100 -0.723 0.000 0.765 205 P CB 0.785 32.290 31.700 -0.326 0.000 0.823 206 M N 3.154 122.705 119.600 -0.082 0.000 2.101 206 M HA 0.306 4.946 4.480 0.267 0.000 0.340 206 M C -0.575 175.732 176.300 0.012 0.000 1.057 206 M CA -0.765 54.528 55.300 -0.011 0.000 0.984 206 M CB 1.724 34.347 32.600 0.038 0.000 1.560 206 M HN 0.061 nan 8.290 nan 0.000 0.435 207 V N 3.927 123.832 119.914 -0.016 0.000 2.495 207 V HA 0.450 4.731 4.120 0.267 0.000 0.298 207 V C -0.399 175.636 176.094 -0.097 0.000 1.031 207 V CA -1.000 61.286 62.300 -0.023 0.000 0.871 207 V CB 1.852 33.665 31.823 -0.016 0.000 0.988 207 V HN 0.734 nan 8.190 nan 0.000 0.432 208 N N 2.563 121.222 118.700 -0.069 0.000 2.443 208 N HA 0.539 5.439 4.740 0.267 0.000 0.295 208 N C 0.871 176.293 175.510 -0.147 0.000 1.076 208 N CA -0.120 52.873 53.050 -0.095 0.000 0.919 208 N CB 2.078 40.549 38.487 -0.026 0.000 1.176 208 N HN 0.719 nan 8.380 nan 0.000 0.487 209 A N 1.399 124.087 122.820 -0.220 0.000 1.969 209 A HA 0.122 4.603 4.320 0.267 0.000 0.218 209 A C 1.271 178.917 177.584 0.104 0.000 1.169 209 A CA 1.655 53.583 52.037 -0.182 0.000 0.635 209 A CB -0.553 18.351 19.000 -0.159 0.000 0.810 209 A HN 0.640 nan 8.150 nan 0.000 0.445 210 G N -0.582 108.241 108.800 0.039 0.000 3.227 210 G HA2 0.414 4.534 3.960 0.267 0.000 0.171 210 G HA3 0.414 4.534 3.960 0.267 0.000 0.171 210 G C -0.133 174.797 174.900 0.049 0.000 1.463 210 G CA -0.617 44.516 45.100 0.055 0.000 1.016 210 G HN 0.340 nan 8.290 nan 0.000 0.594 211 K N 0.514 120.930 120.400 0.027 0.000 2.168 211 K HA 0.147 4.628 4.320 0.267 0.000 0.258 211 K C 1.428 178.034 176.600 0.010 0.000 1.010 211 K CA -0.078 56.219 56.287 0.018 0.000 0.929 211 K CB 1.424 33.929 32.500 0.009 0.000 0.998 211 K HN 0.576 nan 8.250 nan 0.000 0.479 212 K N 0.428 120.828 120.400 -0.000 0.000 2.217 212 K HA -0.059 4.422 4.320 0.267 0.000 0.202 212 K C -0.215 176.375 176.600 -0.017 0.000 1.051 212 K CA 0.893 57.173 56.287 -0.013 0.000 0.952 212 K CB 0.068 32.544 32.500 -0.040 0.000 0.736 212 K HN 0.345 nan 8.250 nan 0.000 0.453 213 E N 1.903 122.093 120.200 -0.017 0.000 2.442 213 E HA 0.062 4.572 4.350 0.267 0.000 0.262 213 E C 0.202 176.801 176.600 -0.000 0.000 1.004 213 E CA 0.257 56.647 56.400 -0.015 0.000 0.928 213 E CB 0.424 30.116 29.700 -0.014 0.000 0.937 213 E HN 0.467 nan 8.360 nan 0.000 0.446 214 I N -1.256 119.317 120.570 0.006 0.000 3.170 214 I HA 0.695 5.026 4.170 0.267 0.000 0.312 214 I C -0.431 175.699 176.117 0.023 0.000 1.085 214 I CA -1.341 59.975 61.300 0.027 0.000 0.999 214 I CB 1.980 40.021 38.000 0.068 0.000 1.233 214 I HN 0.048 nan 8.210 nan 0.000 0.467 215 R N 1.384 121.904 120.500 0.032 0.000 2.564 215 R HA 0.462 4.963 4.340 0.267 0.000 0.284 215 R C -1.353 174.972 176.300 0.042 0.000 1.031 215 R CA -0.696 55.420 56.100 0.027 0.000 0.904 215 R CB 2.309 32.620 30.300 0.019 0.000 1.199 215 R HN 0.777 nan 8.270 nan 0.000 0.443 216 T N 4.039 118.617 114.554 0.039 0.000 2.845 216 T HA 0.351 4.861 4.350 0.267 0.000 0.288 216 T C 1.108 175.829 174.700 0.036 0.000 0.980 216 T CA -0.551 61.580 62.100 0.050 0.000 1.071 216 T CB 0.801 69.692 68.868 0.038 0.000 0.941 216 T HN 0.157 nan 8.240 nan 0.000 0.487 217 M N 2.103 121.734 119.600 0.051 0.000 1.738 217 M HA 0.277 4.917 4.480 0.267 0.000 0.184 217 M C 1.250 177.566 176.300 0.026 0.000 1.265 217 M CA 0.164 55.489 55.300 0.043 0.000 0.834 217 M CB -0.190 32.447 32.600 0.062 0.000 1.163 217 M HN 0.501 nan 8.290 nan 0.000 0.436 218 K N 0.565 120.980 120.400 0.025 0.000 2.437 218 K HA 0.034 4.514 4.320 0.267 0.000 0.205 218 K C -0.053 176.556 176.600 0.016 0.000 1.026 218 K CA 0.090 56.383 56.287 0.010 0.000 1.153 218 K CB 0.028 32.532 32.500 0.008 0.000 0.863 218 K HN 0.487 nan 8.250 nan 0.000 0.502 219 D N -0.657 119.769 120.400 0.043 0.000 2.363 219 D HA 0.058 4.858 4.640 0.267 0.000 0.214 219 D C 1.076 177.401 176.300 0.042 0.000 1.093 219 D CA 0.105 54.150 54.000 0.075 0.000 0.837 219 D CB 0.311 41.190 40.800 0.131 0.000 0.948 219 D HN 0.142 nan 8.370 nan 0.000 0.507 220 G N -0.454 108.307 108.800 -0.065 0.000 2.155 220 G HA2 -0.327 3.794 3.960 0.267 0.000 0.257 220 G HA3 -0.327 3.794 3.960 0.267 0.000 0.257 220 G C 0.393 174.975 174.900 -0.530 0.000 0.983 220 G CA 0.640 45.562 45.100 -0.296 0.000 0.676 220 G HN 0.449 nan 8.290 nan 0.000 0.528 221 W N -1.086 120.279 121.300 0.108 0.000 4.853 221 W HA 0.270 5.082 4.660 0.254 0.000 0.186 221 W C 1.167 177.802 176.519 0.193 0.000 1.039 221 W CA 0.383 57.835 57.345 0.178 0.000 1.894 221 W CB -0.052 29.530 29.460 0.203 0.000 0.673 221 W HN 0.150 nan 8.180 nan 0.000 1.004 222 T N 3.080 117.864 114.554 0.384 0.000 2.871 222 T HA 0.260 4.770 4.350 0.267 0.000 0.296 222 T C -0.148 174.647 174.700 0.157 0.000 0.998 222 T CA 0.403 62.648 62.100 0.242 0.000 1.162 222 T CB 0.684 69.652 68.868 0.167 0.000 0.947 222 T HN -0.300 nan 8.240 nan 0.000 0.536 223 V N 4.985 124.960 119.914 0.103 0.000 2.495 223 V HA 0.481 4.762 4.120 0.267 0.000 0.298 223 V C 0.144 176.255 176.094 0.028 0.000 1.031 223 V CA -0.826 61.508 62.300 0.057 0.000 0.871 223 V CB 1.795 33.624 31.823 0.010 0.000 0.988 223 V HN 0.761 nan 8.190 nan 0.000 0.432 224 K N 1.409 121.829 120.400 0.033 0.000 2.352 224 K HA 0.650 5.131 4.320 0.267 0.000 0.240 224 K C -0.197 176.414 176.600 0.018 0.000 1.017 224 K CA -0.809 55.490 56.287 0.019 0.000 0.851 224 K CB 2.158 34.671 32.500 0.020 0.000 1.261 224 K HN 0.780 nan 8.250 nan 0.000 0.451 225 T N -1.232 113.327 114.554 0.007 0.000 2.884 225 T HA 0.093 4.603 4.350 0.267 0.000 0.298 225 T C 1.072 175.777 174.700 0.008 0.000 0.998 225 T CA -0.470 61.634 62.100 0.006 0.000 1.124 225 T CB 1.317 70.182 68.868 -0.004 0.000 0.931 225 T HN 0.653 nan 8.240 nan 0.000 0.531 226 K N 1.443 121.847 120.400 0.008 0.000 2.063 226 K HA -0.196 4.284 4.320 0.267 0.000 0.208 226 K C 1.461 178.063 176.600 0.005 0.000 1.048 226 K CA 2.048 58.339 56.287 0.006 0.000 0.928 226 K CB -0.260 32.241 32.500 0.002 0.000 0.713 226 K HN 0.852 nan 8.250 nan 0.000 0.442 227 D N -0.314 120.088 120.400 0.004 0.000 2.349 227 D HA -0.087 4.714 4.640 0.267 0.000 0.224 227 D C -0.105 176.197 176.300 0.004 0.000 1.029 227 D CA 0.117 54.120 54.000 0.004 0.000 0.879 227 D CB 0.151 40.955 40.800 0.006 0.000 0.906 227 D HN 0.088 nan 8.370 nan 0.000 0.528 228 R N -0.339 120.163 120.500 0.003 0.000 3.776 228 R HA -0.135 4.366 4.340 0.267 0.000 0.312 228 R C -0.081 176.217 176.300 -0.003 0.000 1.181 228 R CA 0.894 56.995 56.100 0.001 0.000 0.836 228 R CB -3.323 26.979 30.300 0.003 0.000 1.324 228 R HN 0.578 nan 8.270 nan 0.000 0.501 229 S N -0.582 115.114 115.700 -0.006 0.000 2.645 229 S HA 0.597 5.228 4.470 0.267 0.000 0.266 229 S C 1.048 175.629 174.600 -0.032 0.000 1.258 229 S CA -1.035 57.157 58.200 -0.013 0.000 0.990 229 S CB 1.633 64.828 63.200 -0.008 0.000 0.967 229 S HN 0.256 nan 8.310 nan 0.000 0.556 230 L N 1.503 122.696 121.223 -0.050 0.000 2.467 230 L HA 0.393 4.893 4.340 0.267 0.000 0.270 230 L C 0.655 177.463 176.870 -0.104 0.000 1.205 230 L CA -0.063 54.734 54.840 -0.072 0.000 0.828 230 L CB 0.962 42.970 42.059 -0.085 0.000 1.101 230 L HN 0.805 nan 8.230 nan 0.000 0.479 231 S N 1.049 116.692 115.700 -0.095 0.000 2.548 231 S HA 0.831 5.461 4.470 0.267 0.000 0.276 231 S C -0.990 173.550 174.600 -0.099 0.000 1.129 231 S CA -0.389 57.750 58.200 -0.102 0.000 0.931 231 S CB 1.654 64.815 63.200 -0.066 0.000 1.068 231 S HN 0.730 nan 8.310 nan 0.000 0.480 232 A N 3.031 125.787 122.820 -0.107 0.000 2.469 232 A HA 0.905 5.386 4.320 0.267 0.000 0.299 232 A C -0.967 176.582 177.584 -0.058 0.000 1.098 232 A CA -0.644 51.343 52.037 -0.084 0.000 0.737 232 A CB 1.943 20.907 19.000 -0.060 0.000 1.312 232 A HN 0.795 nan 8.150 nan 0.000 0.414 233 Q N 0.051 119.800 119.800 -0.086 0.000 2.353 233 Q HA 0.618 5.119 4.340 0.267 0.000 0.275 233 Q C -2.414 173.499 176.000 -0.145 0.000 1.029 233 Q CA -0.441 55.326 55.803 -0.060 0.000 0.848 233 Q CB 1.888 30.579 28.738 -0.078 0.000 1.390 233 Q HN 0.724 nan 8.270 nan 0.000 0.401 234 Y N 0.520 120.753 120.300 -0.112 0.000 2.524 234 Y HA 0.494 5.203 4.550 0.265 0.000 0.347 234 Y C -0.758 175.069 175.900 -0.121 0.000 1.005 234 Y CA -0.609 57.405 58.100 -0.142 0.000 1.025 234 Y CB 2.526 40.880 38.460 -0.176 0.000 1.275 234 Y HN 0.679 nan 8.280 nan 0.000 0.460 235 E N 1.886 122.077 120.200 -0.016 0.000 2.343 235 E HA 0.450 4.960 4.350 0.267 0.000 0.278 235 E C -1.988 174.543 176.600 -0.115 0.000 0.910 235 E CA -0.684 55.713 56.400 -0.005 0.000 0.757 235 E CB 1.525 31.253 29.700 0.048 0.000 1.218 235 E HN 0.683 nan 8.360 nan 0.000 0.435 236 H N 1.126 120.256 119.070 0.100 0.000 2.930 236 H HA 0.371 5.085 4.556 0.264 0.000 0.371 236 H C -1.042 174.293 175.328 0.012 0.000 1.169 236 H CA -0.499 55.586 56.048 0.063 0.000 1.157 236 H CB 2.373 32.172 29.762 0.063 0.000 1.789 236 H HN 0.429 nan 8.280 nan 0.000 0.547 237 T N 4.086 118.731 114.554 0.150 0.000 2.829 237 T HA 0.563 5.073 4.350 0.267 0.000 0.282 237 T C 0.647 175.304 174.700 -0.071 0.000 0.990 237 T CA -0.573 61.539 62.100 0.020 0.000 1.028 237 T CB 0.377 69.275 68.868 0.050 0.000 0.951 237 T HN 0.485 nan 8.240 nan 0.000 0.460 238 I N -0.232 120.207 120.570 -0.219 0.000 3.174 238 I HA 0.913 5.244 4.170 0.267 0.000 0.313 238 I C -1.331 174.609 176.117 -0.294 0.000 1.155 238 I CA -1.336 59.802 61.300 -0.270 0.000 0.977 238 I CB 2.185 39.976 38.000 -0.348 0.000 1.248 238 I HN 0.388 nan 8.210 nan 0.000 0.453 239 V N 3.527 123.319 119.914 -0.204 0.000 2.588 239 V HA 0.484 4.764 4.120 0.267 0.000 0.304 239 V C -0.467 175.572 176.094 -0.091 0.000 1.042 239 V CA -0.556 61.670 62.300 -0.123 0.000 0.877 239 V CB 2.035 33.820 31.823 -0.063 0.000 0.996 239 V HN 0.614 nan 8.190 nan 0.000 0.425 240 V N 6.730 126.632 119.914 -0.020 0.000 2.521 240 V HA 0.354 4.635 4.120 0.267 0.000 0.286 240 V C 0.892 177.003 176.094 0.028 0.000 1.034 240 V CA 0.600 62.924 62.300 0.040 0.000 1.045 240 V CB 1.156 33.062 31.823 0.138 0.000 0.974 240 V HN 1.083 nan 8.190 nan 0.000 0.480 241 T N 0.372 114.939 114.554 0.022 0.000 2.922 241 T HA 0.297 4.807 4.350 0.267 0.000 0.281 241 T C 0.782 175.500 174.700 0.030 0.000 1.005 241 T CA -0.719 61.390 62.100 0.015 0.000 0.982 241 T CB 1.285 70.151 68.868 -0.004 0.000 1.158 241 T HN 0.541 nan 8.240 nan 0.000 0.566 242 D N 1.090 121.503 120.400 0.022 0.000 2.182 242 D HA -0.114 4.687 4.640 0.267 0.000 0.201 242 D C 1.346 177.668 176.300 0.037 0.000 0.986 242 D CA 1.337 55.352 54.000 0.026 0.000 0.847 242 D CB -0.048 40.761 40.800 0.016 0.000 0.942 242 D HN 0.763 nan 8.370 nan 0.000 0.467 243 N N -0.756 117.971 118.700 0.045 0.000 2.197 243 N HA 0.164 5.065 4.740 0.267 0.000 0.228 243 N C 0.835 176.435 175.510 0.150 0.000 1.212 243 N CA 0.225 53.322 53.050 0.078 0.000 0.883 243 N CB 1.634 40.155 38.487 0.057 0.000 1.107 243 N HN 0.185 nan 8.380 nan 0.000 0.519 244 G N 0.188 109.064 108.800 0.127 0.000 2.563 244 G HA2 0.273 4.393 3.960 0.267 0.000 0.068 244 G HA3 0.273 4.393 3.960 0.267 0.000 0.068 244 G C -1.516 173.432 174.900 0.080 0.000 1.001 244 G CA 0.061 45.276 45.100 0.191 0.000 1.188 244 G HN 0.795 nan 8.290 nan 0.000 0.512 245 C N -1.164 118.145 119.300 0.015 0.000 3.321 245 C HA 0.876 5.496 4.460 0.267 0.000 0.329 245 C C -1.195 173.749 174.990 -0.078 0.000 1.394 245 C CA -0.548 58.450 59.018 -0.033 0.000 1.291 245 C CB 1.267 28.981 27.740 -0.044 0.000 1.606 245 C HN 1.107 nan 8.230 nan 0.000 0.463 246 E N 0.800 120.942 120.200 -0.098 0.000 2.218 246 E HA 0.604 5.115 4.350 0.267 0.000 0.263 246 E C -1.138 175.378 176.600 -0.140 0.000 0.879 246 E CA -0.581 55.752 56.400 -0.112 0.000 0.762 246 E CB 1.285 30.931 29.700 -0.089 0.000 1.166 246 E HN 0.682 nan 8.360 nan 0.000 0.415 247 I N 6.394 126.859 120.570 -0.174 0.000 2.436 247 I HA 0.012 4.342 4.170 0.267 0.000 0.289 247 I C 1.145 177.162 176.117 -0.168 0.000 1.083 247 I CA 0.050 61.215 61.300 -0.226 0.000 1.372 247 I CB 0.660 38.433 38.000 -0.378 0.000 1.408 247 I HN 0.652 nan 8.210 nan 0.000 0.516 248 L N 4.860 126.015 121.223 -0.114 0.000 2.492 248 L HA -0.014 4.486 4.340 0.267 0.000 0.223 248 L C 1.528 178.389 176.870 -0.014 0.000 1.132 248 L CA 0.667 55.472 54.840 -0.058 0.000 0.850 248 L CB -0.423 41.614 42.059 -0.037 0.000 0.966 248 L HN 0.749 nan 8.230 nan 0.000 0.454 249 T N -2.905 111.657 114.554 0.013 0.000 3.266 249 T HA 0.269 4.780 4.350 0.267 0.000 0.278 249 T C 0.023 174.822 174.700 0.164 0.000 1.010 249 T CA -0.401 61.779 62.100 0.132 0.000 0.909 249 T CB -0.085 68.942 68.868 0.265 0.000 1.122 249 T HN -0.079 nan 8.240 nan 0.000 0.536 250 L N 2.538 123.743 121.223 -0.030 0.000 2.485 250 L HA 0.395 4.895 4.340 0.267 0.000 0.275 250 L C 0.307 177.229 176.870 0.087 0.000 1.207 250 L CA 0.335 55.158 54.840 -0.029 0.000 0.855 250 L CB 0.355 42.339 42.059 -0.126 0.000 1.114 250 L HN 0.261 nan 8.230 nan 0.000 0.485 251 R N 2.755 123.338 120.500 0.138 0.000 2.828 251 R HA 0.300 4.800 4.340 0.267 0.000 0.264 251 R C 0.639 176.982 176.300 0.071 0.000 1.022 251 R CA -1.044 55.120 56.100 0.107 0.000 1.021 251 R CB 0.979 31.353 30.300 0.124 0.000 1.163 251 R HN 0.447 nan 8.270 nan 0.000 0.494 252 K N 1.541 121.975 120.400 0.057 0.000 2.147 252 K HA -0.149 4.331 4.320 0.267 0.000 0.205 252 K C 0.851 177.477 176.600 0.045 0.000 1.049 252 K CA 1.889 58.201 56.287 0.040 0.000 0.936 252 K CB -0.067 32.455 32.500 0.036 0.000 0.722 252 K HN 0.702 nan 8.250 nan 0.000 0.446 253 D N -0.348 120.087 120.400 0.058 0.000 2.349 253 D HA -0.074 4.726 4.640 0.267 0.000 0.215 253 D C -0.195 176.159 176.300 0.089 0.000 1.016 253 D CA -0.092 53.944 54.000 0.059 0.000 0.870 253 D CB -0.186 40.641 40.800 0.044 0.000 0.917 253 D HN -0.017 nan 8.370 nan 0.000 0.524 254 D N 1.501 121.972 120.400 0.118 0.000 2.424 254 D HA 0.009 4.810 4.640 0.267 0.000 0.244 254 D C 0.706 177.075 176.300 0.116 0.000 1.134 254 D CA 0.639 54.751 54.000 0.187 0.000 0.881 254 D CB 1.364 42.270 40.800 0.176 0.000 1.191 254 D HN 0.164 nan 8.370 nan 0.000 0.445 255 T N 0.552 115.220 114.554 0.191 0.000 3.242 255 T HA 0.454 4.965 4.350 0.267 0.000 0.253 255 T C 0.419 175.074 174.700 -0.076 0.000 0.946 255 T CA -0.567 61.590 62.100 0.095 0.000 0.944 255 T CB -0.318 68.646 68.868 0.159 0.000 1.122 255 T HN 0.332 nan 8.240 nan 0.000 0.546 256 I N 0.590 121.002 120.570 -0.263 0.000 2.752 256 I HA 0.491 4.821 4.170 0.267 0.000 0.295 256 I C -2.858 173.084 176.117 -0.292 0.000 1.219 256 I CA -2.861 58.168 61.300 -0.451 0.000 1.030 256 I CB 2.562 39.932 38.000 -1.050 0.000 1.259 256 I HN -0.023 nan 8.210 nan 0.000 0.423 257 P HA 0.185 nan 4.420 nan 0.000 0.269 257 P C 0.011 177.195 177.300 -0.194 0.000 1.209 257 P CA -0.024 62.969 63.100 -0.178 0.000 0.776 257 P CB 0.988 32.593 31.700 -0.157 0.000 0.876 258 A N 2.989 125.716 122.820 -0.155 0.000 1.873 258 A HA -0.062 4.418 4.320 0.267 0.000 0.215 258 A C 0.804 178.297 177.584 -0.152 0.000 1.186 258 A CA 1.386 53.328 52.037 -0.157 0.000 0.616 258 A CB -0.903 18.028 19.000 -0.115 0.000 0.823 258 A HN 0.522 nan 8.150 nan 0.000 0.442 259 I N 0.248 120.740 120.570 -0.130 0.000 2.315 259 I HA 0.323 4.654 4.170 0.267 0.000 0.291 259 I C -0.544 175.484 176.117 -0.148 0.000 1.006 259 I CA -0.034 61.192 61.300 -0.123 0.000 1.265 259 I CB 1.332 39.273 38.000 -0.098 0.000 1.387 259 I HN 0.132 nan 8.210 nan 0.000 0.475 260 I N 5.641 126.112 120.570 -0.164 0.000 2.328 260 I HA 0.309 4.639 4.170 0.267 0.000 0.287 260 I C -0.097 175.843 176.117 -0.295 0.000 1.012 260 I CA -0.149 61.012 61.300 -0.231 0.000 1.195 260 I CB 0.767 38.641 38.000 -0.211 0.000 1.350 260 I HN 0.523 nan 8.210 nan 0.000 0.464 261 S N 5.399 120.905 115.700 -0.323 0.000 2.578 261 S HA 0.568 5.199 4.470 0.267 0.000 0.283 261 S C -0.409 173.922 174.600 -0.449 0.000 1.195 261 S CA -0.636 57.396 58.200 -0.280 0.000 1.050 261 S CB 1.144 64.254 63.200 -0.150 0.000 1.012 261 S HN 0.472 nan 8.310 nan 0.000 0.511 262 H N 0.000 119.056 119.070 -0.023 0.000 2.539 262 H HA 0.000 4.716 4.556 0.266 0.000 0.296 262 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 262 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496