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 2gu5_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 0.000 174.651 174.600 0.085 0.000 1.055 4 S CA 0.000 58.246 58.200 0.077 0.000 1.107 4 S CB 0.000 63.249 63.200 0.082 0.000 0.593 5 I N 1.708 122.322 120.570 0.072 0.000 2.330 5 I HA 0.451 4.744 4.170 0.205 0.000 0.289 5 I C 0.006 176.165 176.117 0.070 0.000 1.001 5 I CA -0.611 60.729 61.300 0.066 0.000 1.193 5 I CB 1.348 39.377 38.000 0.048 0.000 1.345 5 I HN 0.600 nan 8.210 nan 0.000 0.461 6 K N 4.297 124.739 120.400 0.070 0.000 2.185 6 K HA 0.323 4.766 4.320 0.205 0.000 0.271 6 K C 0.556 177.175 176.600 0.031 0.000 1.013 6 K CA -0.306 56.021 56.287 0.068 0.000 0.943 6 K CB 1.245 33.779 32.500 0.057 0.000 0.998 6 K HN 0.731 nan 8.250 nan 0.000 0.468 7 T N -1.275 113.295 114.554 0.027 0.000 2.847 7 T HA 0.227 4.700 4.350 0.205 0.000 0.279 7 T C -1.805 172.878 174.700 -0.028 0.000 0.984 7 T CA -1.777 60.327 62.100 0.007 0.000 0.988 7 T CB 1.079 69.958 68.868 0.019 0.000 1.040 7 T HN 0.133 nan 8.240 nan 0.000 0.528 8 P HA -0.069 nan 4.420 nan 0.000 0.218 8 P C 1.200 178.456 177.300 -0.073 0.000 1.148 8 P CA 1.001 64.072 63.100 -0.047 0.000 0.822 8 P CB 0.062 31.742 31.700 -0.032 0.000 0.784 9 E N -0.549 119.614 120.200 -0.062 0.000 2.051 9 E HA -0.164 4.309 4.350 0.205 0.000 0.192 9 E C 1.765 178.258 176.600 -0.177 0.000 0.991 9 E CA 1.237 57.589 56.400 -0.080 0.000 0.799 9 E CB -0.966 28.715 29.700 -0.031 0.000 0.748 9 E HN 0.300 nan 8.360 nan 0.000 0.449 10 D N 0.264 120.550 120.400 -0.190 0.000 2.097 10 D HA -0.138 4.625 4.640 0.205 0.000 0.195 10 D C 2.073 178.041 176.300 -0.553 0.000 0.989 10 D CA 0.904 54.626 54.000 -0.463 0.000 0.827 10 D CB -0.269 40.453 40.800 -0.129 0.000 0.966 10 D HN 0.208 nan 8.370 nan 0.000 0.456 11 I N 0.853 121.263 120.570 -0.266 0.000 2.264 11 I HA -0.255 4.038 4.170 0.205 0.000 0.248 11 I C 2.424 178.418 176.117 -0.206 0.000 1.111 11 I CA 0.983 62.163 61.300 -0.201 0.000 1.382 11 I CB -0.146 37.786 38.000 -0.113 0.000 1.060 11 I HN -0.081 nan 8.210 nan 0.000 0.418 12 E N 1.722 121.807 120.200 -0.192 0.000 2.106 12 E HA -0.202 4.270 4.350 0.205 0.000 0.192 12 E C 2.008 178.501 176.600 -0.179 0.000 0.984 12 E CA 1.572 57.883 56.400 -0.149 0.000 0.806 12 E CB -0.055 29.578 29.700 -0.111 0.000 0.750 12 E HN 0.324 nan 8.360 nan 0.000 0.458 13 K N -0.448 119.775 120.400 -0.296 0.000 2.148 13 K HA -0.032 4.411 4.320 0.205 0.000 0.204 13 K C 2.194 178.653 176.600 -0.236 0.000 1.050 13 K CA 1.444 57.557 56.287 -0.290 0.000 0.942 13 K CB -0.137 32.079 32.500 -0.473 0.000 0.724 13 K HN 0.250 nan 8.250 nan 0.000 0.446 14 M N 0.138 119.549 119.600 -0.315 0.000 2.319 14 M HA -0.072 4.531 4.480 0.205 0.000 0.265 14 M C 1.972 178.234 176.300 -0.063 0.000 1.068 14 M CA 1.241 56.468 55.300 -0.122 0.000 1.118 14 M CB -0.085 32.451 32.600 -0.106 0.000 1.395 14 M HN 0.078 nan 8.290 nan 0.000 0.435 15 R N -0.221 120.226 120.500 -0.088 0.000 2.075 15 R HA -0.079 4.384 4.340 0.205 0.000 0.232 15 R C 2.160 178.440 176.300 -0.032 0.000 1.126 15 R CA 1.185 57.252 56.100 -0.057 0.000 0.963 15 R CB -0.502 29.760 30.300 -0.064 0.000 0.858 15 R HN 0.240 nan 8.270 nan 0.000 0.435 16 V N 0.966 120.858 119.914 -0.037 0.000 2.307 16 V HA -0.216 4.027 4.120 0.205 0.000 0.245 16 V C 2.469 178.565 176.094 0.004 0.000 1.045 16 V CA 1.984 64.275 62.300 -0.015 0.000 1.024 16 V CB -0.691 31.121 31.823 -0.018 0.000 0.651 16 V HN 0.380 nan 8.190 nan 0.000 0.449 17 A N 0.492 123.320 122.820 0.013 0.000 1.902 17 A HA -0.070 4.373 4.320 0.205 0.000 0.217 17 A C 2.398 180.004 177.584 0.037 0.000 1.181 17 A CA 1.908 53.963 52.037 0.030 0.000 0.623 17 A CB -1.182 17.857 19.000 0.065 0.000 0.818 17 A HN 0.529 nan 8.150 nan 0.000 0.443 18 G N -0.714 108.109 108.800 0.037 0.000 2.408 18 G HA2 -0.233 3.850 3.960 0.205 0.000 0.217 18 G HA3 -0.233 3.850 3.960 0.205 0.000 0.217 18 G C 1.737 176.668 174.900 0.051 0.000 1.150 18 G CA 0.900 46.029 45.100 0.048 0.000 0.776 18 G HN 0.493 nan 8.290 nan 0.000 0.542 19 R N 0.260 120.780 120.500 0.034 0.000 2.081 19 R HA 0.059 4.522 4.340 0.205 0.000 0.235 19 R C 2.487 178.823 176.300 0.059 0.000 1.131 19 R CA 0.955 57.079 56.100 0.040 0.000 0.960 19 R CB -0.439 29.875 30.300 0.023 0.000 0.856 19 R HN 0.412 nan 8.270 nan 0.000 0.436 20 L N 0.404 121.657 121.223 0.050 0.000 2.046 20 L HA -0.114 4.349 4.340 0.205 0.000 0.208 20 L C 2.809 179.731 176.870 0.087 0.000 1.077 20 L CA 1.327 56.204 54.840 0.061 0.000 0.747 20 L CB -0.613 41.461 42.059 0.025 0.000 0.896 20 L HN 0.253 nan 8.230 nan 0.000 0.432 21 A N 0.114 122.978 122.820 0.073 0.000 1.902 21 A HA -0.184 4.259 4.320 0.205 0.000 0.217 21 A C 2.522 180.169 177.584 0.105 0.000 1.181 21 A CA 1.808 53.895 52.037 0.083 0.000 0.623 21 A CB -0.680 18.365 19.000 0.076 0.000 0.818 21 A HN 0.408 nan 8.150 nan 0.000 0.443 22 A N -0.169 122.716 122.820 0.109 0.000 1.930 22 A HA -0.143 4.300 4.320 0.205 0.000 0.217 22 A C 1.866 179.520 177.584 0.116 0.000 1.175 22 A CA 1.518 53.627 52.037 0.120 0.000 0.627 22 A CB -0.500 18.571 19.000 0.118 0.000 0.815 22 A HN 0.641 nan 8.150 nan 0.000 0.443 23 E N -0.242 120.031 120.200 0.123 0.000 2.204 23 E HA -0.087 4.386 4.350 0.205 0.000 0.194 23 E C 1.837 178.516 176.600 0.132 0.000 0.989 23 E CA 0.991 57.476 56.400 0.142 0.000 0.824 23 E CB -0.204 29.608 29.700 0.188 0.000 0.756 23 E HN 0.438 nan 8.360 nan 0.000 0.477 24 V N 1.388 121.392 119.914 0.151 0.000 2.358 24 V HA -0.232 4.011 4.120 0.205 0.000 0.246 24 V C 2.237 178.353 176.094 0.038 0.000 1.047 24 V CA 1.355 63.711 62.300 0.092 0.000 1.035 24 V CB -0.358 31.544 31.823 0.131 0.000 0.658 24 V HN 0.281 nan 8.190 nan 0.000 0.452 25 L N -0.424 120.862 121.223 0.105 0.000 2.093 25 L HA -0.157 4.306 4.340 0.205 0.000 0.208 25 L C 2.570 179.546 176.870 0.177 0.000 1.085 25 L CA 1.528 56.476 54.840 0.179 0.000 0.755 25 L CB -0.563 41.605 42.059 0.182 0.000 0.904 25 L HN 0.394 nan 8.230 nan 0.000 0.435 26 E N -0.388 119.876 120.200 0.107 0.000 2.150 26 E HA -0.224 4.249 4.350 0.205 0.000 0.193 26 E C 2.184 178.811 176.600 0.045 0.000 0.985 26 E CA 0.929 57.382 56.400 0.088 0.000 0.814 26 E CB -0.030 29.712 29.700 0.070 0.000 0.752 26 E HN 0.364 nan 8.360 nan 0.000 0.466 27 M N 0.809 120.381 119.600 -0.048 0.000 2.156 27 M HA -0.088 4.515 4.480 0.205 0.000 0.264 27 M C 2.116 178.405 176.300 -0.018 0.000 1.067 27 M CA 1.138 56.345 55.300 -0.155 0.000 1.131 27 M CB -0.200 32.031 32.600 -0.615 0.000 1.368 27 M HN 0.107 nan 8.290 nan 0.000 0.416 28 I N 1.300 121.857 120.570 -0.022 0.000 2.676 28 I HA -0.163 4.130 4.170 0.205 0.000 0.259 28 I C 2.148 178.320 176.117 0.092 0.000 1.194 28 I CA 1.025 62.337 61.300 0.020 0.000 1.473 28 I CB -0.580 37.354 38.000 -0.111 0.000 1.096 28 I HN 0.290 nan 8.210 nan 0.000 0.443 29 E N 1.649 121.928 120.200 0.133 0.000 2.119 29 E HA -0.244 4.229 4.350 0.205 0.000 0.221 29 E C -0.501 176.140 176.600 0.068 0.000 1.062 29 E CA 2.624 59.141 56.400 0.195 0.000 0.894 29 E CB -1.738 28.109 29.700 0.244 0.000 0.785 29 E HN 0.357 nan 8.360 nan 0.000 0.472 30 P HA -0.145 nan 4.420 nan 0.000 0.225 30 P C 0.980 178.141 177.300 -0.232 0.000 1.148 30 P CA 1.246 64.260 63.100 -0.144 0.000 0.779 30 P CB -0.361 31.186 31.700 -0.255 0.000 0.780 31 Y N -0.379 119.866 120.300 -0.092 0.000 2.519 31 Y HA 0.037 4.710 4.550 0.205 0.000 0.287 31 Y C 1.530 177.352 175.900 -0.131 0.000 1.128 31 Y CA 0.025 58.062 58.100 -0.104 0.000 1.282 31 Y CB -0.531 37.860 38.460 -0.115 0.000 1.027 31 Y HN -0.314 nan 8.280 nan 0.000 0.551 32 V N 3.168 123.051 119.914 -0.052 0.000 2.242 32 V HA 0.062 4.305 4.120 0.205 0.000 0.242 32 V C 0.080 176.140 176.094 -0.057 0.000 1.240 32 V CA -0.002 62.216 62.300 -0.136 0.000 1.211 32 V CB -1.035 30.571 31.823 -0.362 0.000 1.338 32 V HN 0.086 nan 8.190 nan 0.000 0.499 33 K N 3.804 124.184 120.400 -0.033 0.000 2.400 33 K HA 0.560 5.003 4.320 0.205 0.000 0.246 33 K C -2.905 173.687 176.600 -0.014 0.000 0.995 33 K CA -2.404 53.871 56.287 -0.020 0.000 0.840 33 K CB 2.123 34.608 32.500 -0.025 0.000 1.293 33 K HN 0.046 nan 8.250 nan 0.000 0.445 34 P HA 0.048 nan 4.420 nan 0.000 0.264 34 P C 0.613 177.909 177.300 -0.006 0.000 1.193 34 P CA 0.962 64.058 63.100 -0.006 0.000 0.763 34 P CB 0.392 32.090 31.700 -0.003 0.000 0.810 35 G N 1.421 110.217 108.800 -0.006 0.000 2.254 35 G HA2 -0.227 3.855 3.960 0.205 0.000 0.225 35 G HA3 -0.227 3.855 3.960 0.205 0.000 0.225 35 G C 0.174 175.071 174.900 -0.004 0.000 1.003 35 G CA -0.031 45.066 45.100 -0.005 0.000 0.622 35 G HN 0.659 nan 8.290 nan 0.000 0.507 36 V N 2.523 122.434 119.914 -0.005 0.000 2.775 36 V HA 0.632 4.875 4.120 0.205 0.000 0.299 36 V C 1.028 177.114 176.094 -0.014 0.000 1.062 36 V CA 0.645 62.943 62.300 -0.004 0.000 1.063 36 V CB 1.571 33.395 31.823 0.002 0.000 0.994 36 V HN 1.333 nan 8.190 nan 0.000 0.483 37 S N 2.981 118.671 115.700 -0.016 0.000 2.616 37 S HA 0.254 4.847 4.470 0.205 0.000 0.277 37 S C 1.154 175.735 174.600 -0.032 0.000 1.234 37 S CA 0.120 58.308 58.200 -0.021 0.000 1.028 37 S CB 1.450 64.639 63.200 -0.018 0.000 0.988 37 S HN 1.068 nan 8.310 nan 0.000 0.522 38 T N -0.581 113.955 114.554 -0.031 0.000 2.915 38 T HA 0.066 4.539 4.350 0.205 0.000 0.269 38 T C 1.912 176.590 174.700 -0.038 0.000 1.071 38 T CA 0.977 63.055 62.100 -0.037 0.000 1.132 38 T CB -1.124 67.730 68.868 -0.023 0.000 0.878 38 T HN 0.825 nan 8.240 nan 0.000 0.479 39 G N 1.260 110.040 108.800 -0.033 0.000 2.422 39 G HA2 -0.180 3.902 3.960 0.205 0.000 0.218 39 G HA3 -0.180 3.902 3.960 0.205 0.000 0.218 39 G C 1.528 176.401 174.900 -0.045 0.000 1.146 39 G CA 0.923 46.001 45.100 -0.036 0.000 0.769 39 G HN 0.559 nan 8.290 nan 0.000 0.547 40 E N 0.553 120.725 120.200 -0.046 0.000 2.072 40 E HA 0.003 4.476 4.350 0.205 0.000 0.191 40 E C 2.525 179.070 176.600 -0.091 0.000 0.985 40 E CA 0.579 56.945 56.400 -0.057 0.000 0.801 40 E CB -0.466 29.209 29.700 -0.040 0.000 0.750 40 E HN 0.422 nan 8.360 nan 0.000 0.452 41 L N 0.431 121.600 121.223 -0.091 0.000 2.079 41 L HA -0.191 4.272 4.340 0.205 0.000 0.210 41 L C 2.277 179.078 176.870 -0.116 0.000 1.081 41 L CA 1.850 56.613 54.840 -0.128 0.000 0.752 41 L CB -0.530 41.457 42.059 -0.121 0.000 0.896 41 L HN 0.257 nan 8.230 nan 0.000 0.433 42 D N -0.119 120.237 120.400 -0.074 0.000 2.117 42 D HA -0.184 4.579 4.640 0.205 0.000 0.197 42 D C 2.340 178.607 176.300 -0.055 0.000 0.987 42 D CA 1.159 55.130 54.000 -0.048 0.000 0.829 42 D CB 0.151 40.935 40.800 -0.027 0.000 0.961 42 D HN 0.092 nan 8.370 nan 0.000 0.460 43 R N -0.244 120.217 120.500 -0.066 0.000 2.092 43 R HA -0.019 4.444 4.340 0.205 0.000 0.231 43 R C 2.490 178.739 176.300 -0.084 0.000 1.119 43 R CA 1.039 57.101 56.100 -0.063 0.000 0.970 43 R CB -0.260 30.005 30.300 -0.059 0.000 0.864 43 R HN 0.353 nan 8.270 nan 0.000 0.440 44 I N 0.003 120.487 120.570 -0.144 0.000 2.226 44 I HA -0.353 3.939 4.170 0.205 0.000 0.245 44 I C 2.406 178.440 176.117 -0.139 0.000 1.100 44 I CA 1.039 62.209 61.300 -0.218 0.000 1.374 44 I CB -0.319 37.407 38.000 -0.456 0.000 1.057 44 I HN 0.255 nan 8.210 nan 0.000 0.413 45 C N 0.278 119.511 119.300 -0.112 0.000 2.432 45 C HA -0.170 4.413 4.460 0.205 0.000 0.277 45 C C 2.740 177.748 174.990 0.028 0.000 1.249 45 C CA 1.168 60.166 59.018 -0.033 0.000 1.725 45 C CB -1.445 26.276 27.740 -0.032 0.000 2.028 45 C HN 0.570 nan 8.230 nan 0.000 0.477 46 N N 0.757 119.456 118.700 -0.002 0.000 2.120 46 N HA -0.156 4.707 4.740 0.205 0.000 0.188 46 N C 1.089 176.598 175.510 -0.002 0.000 1.024 46 N CA 1.534 54.584 53.050 0.001 0.000 0.852 46 N CB -0.276 38.206 38.487 -0.009 0.000 1.003 46 N HN 0.459 nan 8.380 nan 0.000 0.424 47 D N -0.233 120.164 120.400 -0.005 0.000 2.144 47 D HA -0.158 4.605 4.640 0.205 0.000 0.199 47 D C 1.600 177.902 176.300 0.004 0.000 0.984 47 D CA 0.734 54.728 54.000 -0.011 0.000 0.834 47 D CB -0.475 40.316 40.800 -0.015 0.000 0.955 47 D HN 0.380 nan 8.370 nan 0.000 0.465 48 Y N 1.260 121.504 120.300 -0.094 0.000 2.163 48 Y HA -0.122 4.549 4.550 0.202 0.000 0.288 48 Y C 2.230 178.072 175.900 -0.097 0.000 1.136 48 Y CA 1.139 59.184 58.100 -0.092 0.000 1.147 48 Y CB -0.386 38.026 38.460 -0.080 0.000 0.987 48 Y HN -0.104 nan 8.280 nan 0.000 0.509 49 I N -1.240 119.314 120.570 -0.027 0.000 2.163 49 I HA -0.329 3.964 4.170 0.205 0.000 0.243 49 I C 2.154 178.175 176.117 -0.159 0.000 1.085 49 I CA 1.457 62.698 61.300 -0.099 0.000 1.347 49 I CB -0.536 37.454 38.000 -0.017 0.000 1.044 49 I HN 0.084 nan 8.210 nan 0.000 0.408 50 V N 0.857 120.700 119.914 -0.119 0.000 2.302 50 V HA -0.177 4.066 4.120 0.205 0.000 0.243 50 V C 2.053 178.033 176.094 -0.189 0.000 1.036 50 V CA 1.773 64.007 62.300 -0.110 0.000 1.020 50 V CB -0.713 31.076 31.823 -0.055 0.000 0.657 50 V HN 0.416 nan 8.190 nan 0.000 0.453 51 N N -0.061 118.515 118.700 -0.207 0.000 2.250 51 N HA -0.086 4.777 4.740 0.205 0.000 0.181 51 N C 1.768 176.967 175.510 -0.518 0.000 1.017 51 N CA 1.224 54.121 53.050 -0.255 0.000 0.866 51 N CB 0.059 38.469 38.487 -0.128 0.000 0.985 51 N HN 0.612 nan 8.380 nan 0.000 0.429 52 E N 0.503 120.374 120.200 -0.549 0.000 2.206 52 E HA 0.080 4.553 4.350 0.205 0.000 0.195 52 E C 1.531 177.724 176.600 -0.679 0.000 0.935 52 E CA 0.225 56.252 56.400 -0.621 0.000 0.875 52 E CB 0.071 29.413 29.700 -0.597 0.000 0.841 52 E HN 0.325 nan 8.360 nan 0.000 0.477 53 Q N 0.107 119.542 119.800 -0.609 0.000 2.389 53 Q HA -0.009 4.454 4.340 0.205 0.000 0.204 53 Q C -0.359 175.536 176.000 -0.176 0.000 0.944 53 Q CA 0.310 55.904 55.803 -0.349 0.000 0.908 53 Q CB 0.274 28.847 28.738 -0.275 0.000 1.002 53 Q HN 0.329 nan 8.270 nan 0.000 0.493 54 H N -1.286 117.708 119.070 -0.127 0.000 2.770 54 H HA -0.162 4.516 4.556 0.204 0.000 0.309 54 H C -0.187 175.098 175.328 -0.072 0.000 1.206 54 H CA 0.802 56.799 56.048 -0.084 0.000 1.147 54 H CB -1.671 28.050 29.762 -0.069 0.000 1.422 54 H HN 0.431 nan 8.280 nan 0.000 0.420 55 A N -0.649 122.157 122.820 -0.023 0.000 2.726 55 A HA 0.892 5.335 4.320 0.205 0.000 0.248 55 A C -0.224 177.332 177.584 -0.046 0.000 1.249 55 A CA 0.078 52.095 52.037 -0.034 0.000 0.846 55 A CB 2.370 21.339 19.000 -0.051 0.000 1.391 55 A HN 0.297 nan 8.150 nan 0.000 0.497 56 V N -0.826 119.050 119.914 -0.064 0.000 3.087 56 V HA 0.624 4.867 4.120 0.205 0.000 0.306 56 V C -0.237 175.809 176.094 -0.080 0.000 1.187 56 V CA -0.010 62.254 62.300 -0.060 0.000 0.999 56 V CB 2.196 33.987 31.823 -0.054 0.000 1.049 56 V HN 1.344 nan 8.190 nan 0.000 0.431 57 S N 3.518 119.185 115.700 -0.056 0.000 2.523 57 S HA 0.561 5.154 4.470 0.205 0.000 0.275 57 S C 1.074 175.620 174.600 -0.091 0.000 1.281 57 S CA 0.266 58.428 58.200 -0.063 0.000 1.050 57 S CB 1.412 64.605 63.200 -0.012 0.000 0.937 57 S HN 1.498 nan 8.310 nan 0.000 0.492 58 A N 3.830 126.533 122.820 -0.196 0.000 2.169 58 A HA 0.101 4.543 4.320 0.205 0.000 0.212 58 A C 2.040 179.560 177.584 -0.107 0.000 1.153 58 A CA 0.527 52.396 52.037 -0.280 0.000 0.756 58 A CB -0.897 17.684 19.000 -0.698 0.000 0.813 58 A HN 0.928 nan 8.150 nan 0.000 0.471 59 C N -1.102 118.183 119.300 -0.025 0.000 2.466 59 C HA 0.124 4.707 4.460 0.205 0.000 0.278 59 C C 1.208 176.355 174.990 0.261 0.000 1.288 59 C CA -0.344 58.737 59.018 0.105 0.000 1.722 59 C CB -1.472 26.237 27.740 -0.051 0.000 2.017 59 C HN 0.588 nan 8.230 nan 0.000 0.488 60 L N 1.745 123.090 121.223 0.203 0.000 2.584 60 L HA 0.383 4.846 4.340 0.205 0.000 0.272 60 L C 1.269 178.262 176.870 0.205 0.000 1.195 60 L CA 1.652 56.607 54.840 0.192 0.000 0.920 60 L CB -0.275 41.843 42.059 0.098 0.000 1.173 60 L HN 0.622 nan 8.230 nan 0.000 0.489 61 G N 3.287 112.210 108.800 0.206 0.000 2.234 61 G HA2 -0.380 3.703 3.960 0.205 0.000 0.260 61 G HA3 -0.380 3.703 3.960 0.205 0.000 0.260 61 G C 0.197 175.272 174.900 0.291 0.000 0.987 61 G CA 0.356 45.575 45.100 0.197 0.000 0.625 61 G HN 0.844 nan 8.290 nan 0.000 0.532 62 Y N 2.263 122.727 120.300 0.274 0.000 2.754 62 Y HA 0.352 5.030 4.550 0.214 0.000 0.349 62 Y C 1.332 177.565 175.900 0.555 0.000 1.179 62 Y CA 0.521 58.857 58.100 0.393 0.000 1.538 62 Y CB -0.549 38.178 38.460 0.445 0.000 1.200 62 Y HN 0.482 nan 8.280 nan 0.000 0.522 63 H N 3.091 122.086 119.070 -0.124 0.000 2.776 63 H HA -0.201 4.477 4.556 0.203 0.000 0.300 63 H C 1.332 176.812 175.328 0.254 0.000 1.161 63 H CA 1.259 57.278 56.048 -0.049 0.000 1.147 63 H CB -1.271 28.354 29.762 -0.229 0.000 1.366 63 H HN 1.064 nan 8.280 nan 0.000 0.397 64 G N -1.681 107.297 108.800 0.298 0.000 2.157 64 G HA2 -0.385 3.697 3.960 0.205 0.000 0.248 64 G HA3 -0.385 3.697 3.960 0.205 0.000 0.248 64 G C 0.158 175.234 174.900 0.293 0.000 0.979 64 G CA 0.003 45.268 45.100 0.275 0.000 0.650 64 G HN 0.681 nan 8.290 nan 0.000 0.529 65 Y N 2.666 123.058 120.300 0.153 0.000 2.805 65 Y HA 0.294 4.975 4.550 0.218 0.000 0.331 65 Y C -0.193 175.625 175.900 -0.136 0.000 1.241 65 Y CA -0.385 57.534 58.100 -0.302 0.000 1.546 65 Y CB 0.991 39.100 38.460 -0.586 0.000 1.248 65 Y HN 0.100 nan 8.280 nan 0.000 0.559 66 P HA -0.042 nan 4.420 nan 0.000 0.231 66 P C -0.279 176.800 177.300 -0.368 0.000 1.168 66 P CA 1.075 63.926 63.100 -0.414 0.000 0.779 66 P CB 0.657 32.154 31.700 -0.338 0.000 0.844 67 K N -0.917 119.143 120.400 -0.567 0.000 2.312 67 K HA 0.413 4.856 4.320 0.205 0.000 0.236 67 K C 1.248 177.935 176.600 0.146 0.000 1.079 67 K CA -0.690 55.507 56.287 -0.150 0.000 0.900 67 K CB 0.596 33.013 32.500 -0.137 0.000 1.297 67 K HN -0.281 nan 8.250 nan 0.000 0.498 68 S N -0.291 115.478 115.700 0.116 0.000 2.470 68 S HA 0.047 4.639 4.470 0.205 0.000 0.222 68 S C 0.759 175.421 174.600 0.102 0.000 1.024 68 S CA -0.062 58.200 58.200 0.103 0.000 0.931 68 S CB 0.223 63.447 63.200 0.039 0.000 0.791 68 S HN 0.463 nan 8.310 nan 0.000 0.513 69 V N -1.985 118.002 119.914 0.122 0.000 3.130 69 V HA 0.669 4.912 4.120 0.205 0.000 0.310 69 V C -0.964 175.195 176.094 0.108 0.000 1.158 69 V CA -1.371 60.972 62.300 0.071 0.000 1.029 69 V CB 1.268 33.115 31.823 0.041 0.000 1.057 69 V HN 0.067 nan 8.190 nan 0.000 0.436 70 C N 2.324 121.648 119.300 0.040 0.000 2.329 70 C HA 0.752 5.335 4.460 0.205 0.000 0.329 70 C C 0.000 175.035 174.990 0.074 0.000 1.275 70 C CA -0.312 58.749 59.018 0.072 0.000 1.726 70 C CB -0.266 27.484 27.740 0.016 0.000 2.291 70 C HN 0.743 nan 8.230 nan 0.000 0.514 71 I N 3.181 123.799 120.570 0.081 0.000 2.439 71 I HA 0.285 4.578 4.170 0.205 0.000 0.283 71 I C -0.277 175.865 176.117 0.043 0.000 1.023 71 I CA 0.284 61.610 61.300 0.044 0.000 1.100 71 I CB 1.399 39.408 38.000 0.015 0.000 1.238 71 I HN 0.579 nan 8.210 nan 0.000 0.445 72 S N 7.119 122.836 115.700 0.027 0.000 2.449 72 S HA 0.655 5.248 4.470 0.205 0.000 0.310 72 S C -0.336 174.262 174.600 -0.003 0.000 1.096 72 S CA -0.526 57.681 58.200 0.011 0.000 1.095 72 S CB 1.579 64.773 63.200 -0.010 0.000 1.007 72 S HN 0.357 nan 8.310 nan 0.000 0.474 73 I N 3.308 123.876 120.570 -0.004 0.000 2.404 73 I HA 0.354 4.647 4.170 0.205 0.000 0.293 73 I C 0.523 176.630 176.117 -0.016 0.000 0.992 73 I CA -0.677 60.618 61.300 -0.008 0.000 1.149 73 I CB 1.224 39.222 38.000 -0.003 0.000 1.315 73 I HN 0.588 nan 8.210 nan 0.000 0.446 74 N N 4.239 122.925 118.700 -0.023 0.000 1.613 74 N HA -0.318 4.545 4.740 0.205 0.000 0.146 74 N C 1.329 176.816 175.510 -0.038 0.000 0.527 74 N CA 2.199 55.231 53.050 -0.029 0.000 1.174 74 N CB -0.707 37.769 38.487 -0.018 0.000 1.340 74 N HN 0.838 nan 8.380 nan 0.000 0.437 75 E N 2.335 122.518 120.200 -0.028 0.000 2.409 75 E HA -0.014 4.459 4.350 0.205 0.000 0.198 75 E C 0.324 176.904 176.600 -0.033 0.000 1.024 75 E CA 0.529 56.911 56.400 -0.030 0.000 0.861 75 E CB -0.214 29.475 29.700 -0.018 0.000 0.788 75 E HN 0.366 nan 8.360 nan 0.000 0.521 76 V N 2.341 122.237 119.914 -0.030 0.000 2.521 76 V HA -0.050 4.193 4.120 0.205 0.000 0.286 76 V C 1.596 177.653 176.094 -0.062 0.000 1.034 76 V CA -0.139 62.142 62.300 -0.032 0.000 1.045 76 V CB 1.443 33.260 31.823 -0.011 0.000 0.974 76 V HN 0.025 nan 8.190 nan 0.000 0.480 77 V N 4.036 123.896 119.914 -0.090 0.000 2.446 77 V HA -0.019 4.224 4.120 0.205 0.000 0.244 77 V C 0.783 176.764 176.094 -0.188 0.000 1.039 77 V CA 1.521 63.740 62.300 -0.134 0.000 1.045 77 V CB 0.127 31.859 31.823 -0.152 0.000 0.681 77 V HN 1.096 nan 8.190 nan 0.000 0.459 78 C N -3.115 116.042 119.300 -0.238 0.000 3.275 78 C HA 0.511 5.094 4.460 0.205 0.000 0.340 78 C C 0.268 175.168 174.990 -0.149 0.000 1.366 78 C CA -0.677 58.169 59.018 -0.286 0.000 1.227 78 C CB 0.627 28.000 27.740 -0.613 0.000 1.512 78 C HN 0.702 nan 8.230 nan 0.000 0.461 79 H N -0.656 118.407 119.070 -0.011 0.000 2.861 79 H HA -0.127 4.548 4.556 0.197 0.000 0.289 79 H C 0.964 176.389 175.328 0.162 0.000 1.176 79 H CA 0.513 56.614 56.048 0.088 0.000 1.146 79 H CB -1.305 28.607 29.762 0.249 0.000 1.330 79 H HN 1.240 nan 8.280 nan 0.000 0.379 80 G N 0.717 109.636 108.800 0.198 0.000 2.441 80 G HA2 0.382 4.465 3.960 0.205 0.000 0.243 80 G HA3 0.382 4.465 3.960 0.205 0.000 0.243 80 G C 0.251 175.259 174.900 0.180 0.000 1.281 80 G CA -0.384 44.810 45.100 0.155 0.000 0.854 80 G HN 0.328 nan 8.290 nan 0.000 0.560 81 I N 3.181 123.831 120.570 0.133 0.000 2.321 81 I HA 0.187 4.479 4.170 0.205 0.000 0.291 81 I C -1.944 174.182 176.117 0.015 0.000 0.998 81 I CA -1.893 59.442 61.300 0.058 0.000 1.227 81 I CB 2.043 40.015 38.000 -0.046 0.000 1.368 81 I HN 0.250 nan 8.210 nan 0.000 0.466 82 P HA 0.003 nan 4.420 nan 0.000 0.264 82 P C -1.155 176.126 177.300 -0.031 0.000 1.183 82 P CA 0.307 63.400 63.100 -0.011 0.000 0.763 82 P CB 0.398 32.090 31.700 -0.013 0.000 0.807 83 D N 1.280 121.666 120.400 -0.023 0.000 2.990 83 D HA 0.148 4.910 4.640 0.205 0.000 0.227 83 D C 0.086 176.373 176.300 -0.021 0.000 1.249 83 D CA -0.454 53.532 54.000 -0.023 0.000 0.891 83 D CB 0.856 41.648 40.800 -0.014 0.000 1.647 83 D HN 0.039 nan 8.370 nan 0.000 0.530 84 D N 2.249 122.636 120.400 -0.022 0.000 2.221 84 D HA -0.049 4.714 4.640 0.205 0.000 0.204 84 D C 1.586 177.878 176.300 -0.014 0.000 0.982 84 D CA 1.321 55.309 54.000 -0.019 0.000 0.857 84 D CB 0.084 40.873 40.800 -0.018 0.000 0.934 84 D HN 0.471 nan 8.370 nan 0.000 0.475 85 A N -0.462 122.351 122.820 -0.012 0.000 2.218 85 A HA 0.048 4.491 4.320 0.205 0.000 0.209 85 A C 1.137 178.717 177.584 -0.007 0.000 1.168 85 A CA 0.039 52.072 52.037 -0.008 0.000 0.804 85 A CB 0.080 19.076 19.000 -0.006 0.000 0.834 85 A HN -0.085 nan 8.150 nan 0.000 0.482 86 K N 1.251 121.646 120.400 -0.008 0.000 2.263 86 K HA 0.534 4.977 4.320 0.205 0.000 0.282 86 K C -0.950 175.645 176.600 -0.010 0.000 1.089 86 K CA -0.097 56.186 56.287 -0.007 0.000 0.907 86 K CB -0.123 32.374 32.500 -0.005 0.000 1.148 86 K HN 0.323 nan 8.250 nan 0.000 0.470 87 L N 5.418 126.636 121.223 -0.008 0.000 2.322 87 L HA 0.455 4.917 4.340 0.205 0.000 0.279 87 L C 0.051 176.915 176.870 -0.009 0.000 1.036 87 L CA -1.128 53.706 54.840 -0.009 0.000 0.807 87 L CB 1.053 43.108 42.059 -0.007 0.000 1.226 87 L HN 0.378 nan 8.230 nan 0.000 0.433 88 L N 3.310 124.526 121.223 -0.013 0.000 2.417 88 L HA 0.394 4.857 4.340 0.205 0.000 0.268 88 L C 0.137 177.003 176.870 -0.007 0.000 1.158 88 L CA -0.222 54.611 54.840 -0.012 0.000 0.819 88 L CB 0.802 42.849 42.059 -0.019 0.000 1.112 88 L HN 0.689 nan 8.230 nan 0.000 0.458 89 K N -0.134 120.264 120.400 -0.003 0.000 2.466 89 K HA 0.441 4.884 4.320 0.205 0.000 0.260 89 K C -1.367 175.234 176.600 0.003 0.000 1.011 89 K CA -1.058 55.229 56.287 -0.001 0.000 0.871 89 K CB 1.375 33.875 32.500 -0.000 0.000 1.404 89 K HN 0.252 nan 8.250 nan 0.000 0.450 90 D N 0.007 120.409 120.400 0.004 0.000 2.525 90 D HA 0.202 4.965 4.640 0.205 0.000 0.235 90 D C 1.120 177.425 176.300 0.008 0.000 1.137 90 D CA 2.704 56.708 54.000 0.006 0.000 0.868 90 D CB 0.494 41.297 40.800 0.006 0.000 1.180 90 D HN 0.843 nan 8.370 nan 0.000 0.465 91 G N 2.184 110.991 108.800 0.011 0.000 2.268 91 G HA2 -0.271 3.812 3.960 0.205 0.000 0.240 91 G HA3 -0.271 3.812 3.960 0.205 0.000 0.240 91 G C 0.052 174.958 174.900 0.009 0.000 1.010 91 G CA -0.125 44.981 45.100 0.011 0.000 0.618 91 G HN 0.573 nan 8.290 nan 0.000 0.516 92 D N 1.339 121.745 120.400 0.009 0.000 2.472 92 D HA 0.417 5.180 4.640 0.205 0.000 0.237 92 D C 1.185 177.493 176.300 0.014 0.000 1.141 92 D CA 0.701 54.705 54.000 0.007 0.000 0.875 92 D CB 0.708 41.511 40.800 0.005 0.000 1.192 92 D HN 0.841 nan 8.370 nan 0.000 0.450 93 I N -1.364 119.209 120.570 0.005 0.000 2.377 93 I HA 0.572 4.865 4.170 0.205 0.000 0.293 93 I C -0.795 175.328 176.117 0.010 0.000 0.987 93 I CA -0.876 60.428 61.300 0.006 0.000 1.185 93 I CB 1.664 39.650 38.000 -0.024 0.000 1.341 93 I HN -0.119 nan 8.210 nan 0.000 0.455 94 V N 5.460 125.404 119.914 0.050 0.000 2.638 94 V HA 0.427 4.670 4.120 0.205 0.000 0.306 94 V C -0.433 175.730 176.094 0.116 0.000 1.052 94 V CA -0.590 61.748 62.300 0.063 0.000 0.885 94 V CB 1.739 33.596 31.823 0.056 0.000 0.999 94 V HN 0.885 nan 8.190 nan 0.000 0.424 95 N N 4.374 123.101 118.700 0.046 0.000 2.400 95 N HA 0.565 5.428 4.740 0.205 0.000 0.288 95 N C -1.407 174.156 175.510 0.089 0.000 1.024 95 N CA -0.397 52.672 53.050 0.032 0.000 0.894 95 N CB 1.771 40.216 38.487 -0.069 0.000 1.173 95 N HN 0.666 nan 8.380 nan 0.000 0.487 96 I N 2.055 122.729 120.570 0.174 0.000 2.410 96 I HA 0.165 4.458 4.170 0.205 0.000 0.286 96 I C -0.602 175.581 176.117 0.110 0.000 1.009 96 I CA -0.791 60.588 61.300 0.132 0.000 1.111 96 I CB 1.722 39.804 38.000 0.136 0.000 1.262 96 I HN 0.358 nan 8.210 nan 0.000 0.443 97 D N 6.637 127.081 120.400 0.074 0.000 2.349 97 D HA 0.417 5.180 4.640 0.205 0.000 0.232 97 D C -0.972 175.370 176.300 0.070 0.000 1.071 97 D CA -0.200 53.845 54.000 0.075 0.000 0.832 97 D CB 1.934 42.786 40.800 0.087 0.000 1.086 97 D HN 0.079 nan 8.370 nan 0.000 0.504 98 V N 3.267 123.227 119.914 0.077 0.000 2.513 98 V HA 0.549 4.792 4.120 0.205 0.000 0.299 98 V C 0.121 176.248 176.094 0.056 0.000 1.035 98 V CA -0.548 61.788 62.300 0.061 0.000 0.889 98 V CB 2.071 33.935 31.823 0.068 0.000 0.988 98 V HN 0.601 nan 8.190 nan 0.000 0.440 99 T N 3.811 118.367 114.554 0.005 0.000 2.965 99 T HA 0.543 5.016 4.350 0.205 0.000 0.306 99 T C -0.579 174.046 174.700 -0.126 0.000 0.991 99 T CA -0.355 61.705 62.100 -0.066 0.000 1.001 99 T CB 1.492 70.240 68.868 -0.200 0.000 0.984 99 T HN 0.326 nan 8.240 nan 0.000 0.446 100 V N 4.457 124.316 119.914 -0.091 0.000 2.667 100 V HA 0.596 4.839 4.120 0.205 0.000 0.308 100 V C -0.227 175.757 176.094 -0.184 0.000 1.048 100 V CA -0.955 61.279 62.300 -0.109 0.000 0.928 100 V CB 1.918 33.716 31.823 -0.042 0.000 1.004 100 V HN 0.785 nan 8.190 nan 0.000 0.444 101 I N 3.721 124.151 120.570 -0.233 0.000 2.389 101 I HA 0.573 4.865 4.170 0.205 0.000 0.288 101 I C -0.510 175.513 176.117 -0.157 0.000 0.999 101 I CA -0.686 60.417 61.300 -0.328 0.000 1.129 101 I CB 1.771 39.500 38.000 -0.451 0.000 1.288 101 I HN 0.458 nan 8.210 nan 0.000 0.444 102 K N 5.018 125.366 120.400 -0.087 0.000 2.565 102 K HA 0.293 4.736 4.320 0.205 0.000 0.249 102 K C -0.441 176.183 176.600 0.040 0.000 0.958 102 K CA -0.293 55.982 56.287 -0.020 0.000 0.806 102 K CB 0.916 33.414 32.500 -0.004 0.000 1.194 102 K HN 0.486 nan 8.250 nan 0.000 0.434 103 D N 3.609 124.030 120.400 0.035 0.000 2.772 103 D HA -0.173 4.590 4.640 0.205 0.000 0.233 103 D C 0.658 177.042 176.300 0.140 0.000 1.143 103 D CA 2.473 56.522 54.000 0.081 0.000 0.700 103 D CB -1.102 39.757 40.800 0.098 0.000 1.076 103 D HN 1.035 nan 8.370 nan 0.000 0.430 104 G N -1.872 106.938 108.800 0.016 0.000 2.205 104 G HA2 -0.308 3.775 3.960 0.205 0.000 0.261 104 G HA3 -0.308 3.775 3.960 0.205 0.000 0.261 104 G C 0.294 175.032 174.900 -0.269 0.000 0.980 104 G CA 0.379 45.412 45.100 -0.111 0.000 0.632 104 G HN 0.459 nan 8.290 nan 0.000 0.533 105 F N 0.341 120.252 119.950 -0.066 0.000 2.507 105 F HA 0.745 5.393 4.527 0.202 0.000 0.327 105 F C 0.697 176.438 175.800 -0.098 0.000 1.068 105 F CA -0.983 57.013 58.000 -0.007 0.000 0.965 105 F CB 1.428 40.444 39.000 0.026 0.000 1.192 105 F HN 0.049 nan 8.300 nan 0.000 0.476 106 H N -0.201 118.945 119.070 0.127 0.000 2.483 106 H HA 0.636 5.370 4.556 0.296 0.000 0.338 106 H C 0.123 175.482 175.328 0.052 0.000 1.152 106 H CA -0.834 55.220 56.048 0.011 0.000 1.264 106 H CB 1.362 31.081 29.762 -0.072 0.000 1.510 106 H HN 0.726 nan 8.280 nan 0.000 0.530 107 G N 1.093 109.966 108.800 0.122 0.000 2.702 107 G HA2 0.377 4.460 3.960 0.205 0.000 0.295 107 G HA3 0.377 4.460 3.960 0.205 0.000 0.295 107 G C -1.390 173.566 174.900 0.094 0.000 1.446 107 G CA -0.469 44.691 45.100 0.099 0.000 0.983 107 G HN 0.567 nan 8.290 nan 0.000 0.520 108 D N 0.725 121.201 120.400 0.128 0.000 2.492 108 D HA 0.709 5.472 4.640 0.205 0.000 0.248 108 D C -0.489 175.896 176.300 0.143 0.000 1.101 108 D CA -0.148 53.944 54.000 0.153 0.000 0.840 108 D CB 2.231 43.181 40.800 0.250 0.000 1.209 108 D HN 0.360 nan 8.370 nan 0.000 0.524 109 T N 0.942 115.570 114.554 0.124 0.000 2.840 109 T HA 0.685 5.157 4.350 0.205 0.000 0.317 109 T C -1.696 173.041 174.700 0.061 0.000 1.401 109 T CA -0.409 61.747 62.100 0.093 0.000 1.028 109 T CB 0.925 69.863 68.868 0.118 0.000 1.317 109 T HN 0.425 nan 8.240 nan 0.000 0.495 110 S N 2.115 117.815 115.700 0.001 0.000 2.570 110 S HA 0.864 5.457 4.470 0.205 0.000 0.270 110 S C -1.524 173.001 174.600 -0.125 0.000 1.149 110 S CA -0.875 57.313 58.200 -0.020 0.000 0.837 110 S CB 1.987 65.181 63.200 -0.009 0.000 1.124 110 S HN 1.143 nan 8.310 nan 0.000 0.465 111 K N 0.454 120.729 120.400 -0.208 0.000 2.555 111 K HA 0.639 5.081 4.320 0.205 0.000 0.279 111 K C -1.250 174.948 176.600 -0.671 0.000 0.986 111 K CA -1.122 54.862 56.287 -0.506 0.000 0.880 111 K CB 1.306 33.593 32.500 -0.355 0.000 1.474 111 K HN 0.494 nan 8.250 nan 0.000 0.433 112 M N 1.570 120.572 119.600 -0.996 0.000 2.367 112 M HA 0.461 5.063 4.480 0.205 0.000 0.339 112 M C -1.132 174.857 176.300 -0.519 0.000 1.177 112 M CA -0.392 54.559 55.300 -0.582 0.000 1.068 112 M CB 0.251 32.526 32.600 -0.543 0.000 1.602 112 M HN 0.599 nan 8.290 nan 0.000 0.457 113 F N 2.069 121.959 119.950 -0.100 0.000 2.556 113 F HA 0.590 5.238 4.527 0.202 0.000 0.314 113 F C -0.149 175.631 175.800 -0.033 0.000 1.106 113 F CA -0.634 57.343 58.000 -0.040 0.000 0.911 113 F CB 1.346 40.328 39.000 -0.029 0.000 1.190 113 F HN 0.351 nan 8.300 nan 0.000 0.448 114 I N 3.531 124.193 120.570 0.153 0.000 2.354 114 I HA 0.398 4.690 4.170 0.205 0.000 0.292 114 I C -0.700 175.468 176.117 0.085 0.000 0.989 114 I CA -1.070 60.282 61.300 0.088 0.000 1.188 114 I CB 1.666 39.697 38.000 0.052 0.000 1.342 114 I HN 0.218 nan 8.210 nan 0.000 0.457 115 V N 6.289 126.238 119.914 0.058 0.000 2.498 115 V HA 0.482 4.725 4.120 0.205 0.000 0.279 115 V C 1.079 177.189 176.094 0.026 0.000 1.048 115 V CA 0.326 62.649 62.300 0.038 0.000 0.967 115 V CB 0.348 32.183 31.823 0.020 0.000 0.988 115 V HN 1.121 nan 8.190 nan 0.000 0.473 116 G N 4.558 113.371 108.800 0.022 0.000 2.634 116 G HA2 -0.342 3.740 3.960 0.205 0.000 0.309 116 G HA3 -0.342 3.740 3.960 0.205 0.000 0.309 116 G C 0.289 175.199 174.900 0.018 0.000 1.265 116 G CA 0.644 45.754 45.100 0.016 0.000 0.998 116 G HN 0.921 nan 8.290 nan 0.000 0.551 117 K N 2.191 122.599 120.400 0.014 0.000 2.378 117 K HA 0.392 4.835 4.320 0.205 0.000 0.288 117 K C -2.171 174.439 176.600 0.016 0.000 1.057 117 K CA -1.012 55.284 56.287 0.014 0.000 0.971 117 K CB 0.443 32.949 32.500 0.011 0.000 0.975 117 K HN 0.178 nan 8.250 nan 0.000 0.475 118 P HA 0.038 nan 4.420 nan 0.000 0.274 118 P C -0.910 176.401 177.300 0.018 0.000 1.231 118 P CA -0.379 62.733 63.100 0.021 0.000 0.790 118 P CB 0.989 32.703 31.700 0.024 0.000 0.951 119 T N -0.657 113.907 114.554 0.017 0.000 2.907 119 T HA 0.288 4.761 4.350 0.205 0.000 0.284 119 T C 1.399 176.112 174.700 0.023 0.000 1.004 119 T CA -0.675 61.435 62.100 0.018 0.000 1.063 119 T CB 0.332 69.209 68.868 0.015 0.000 0.992 119 T HN 0.055 nan 8.240 nan 0.000 0.483 120 I N 1.441 122.026 120.570 0.026 0.000 2.208 120 I HA -0.116 4.176 4.170 0.205 0.000 0.245 120 I C 2.316 178.462 176.117 0.048 0.000 1.097 120 I CA 1.576 62.896 61.300 0.033 0.000 1.363 120 I CB -1.292 36.726 38.000 0.031 0.000 1.051 120 I HN 0.679 nan 8.210 nan 0.000 0.413 121 M N 1.349 120.980 119.600 0.051 0.000 2.254 121 M HA 0.001 4.604 4.480 0.205 0.000 0.265 121 M C 2.077 178.404 176.300 0.045 0.000 1.066 121 M CA 1.639 56.984 55.300 0.076 0.000 1.123 121 M CB -1.145 31.500 32.600 0.075 0.000 1.388 121 M HN 0.153 nan 8.290 nan 0.000 0.425 122 G N -0.472 108.339 108.800 0.018 0.000 2.421 122 G HA2 -0.204 3.879 3.960 0.205 0.000 0.216 122 G HA3 -0.204 3.879 3.960 0.205 0.000 0.216 122 G C 1.461 176.364 174.900 0.004 0.000 1.171 122 G CA 0.886 45.983 45.100 -0.006 0.000 0.775 122 G HN 0.583 nan 8.290 nan 0.000 0.543 123 E N -0.206 120.009 120.200 0.026 0.000 2.077 123 E HA -0.106 4.367 4.350 0.205 0.000 0.193 123 E C 2.517 179.149 176.600 0.053 0.000 0.989 123 E CA 0.614 57.035 56.400 0.036 0.000 0.800 123 E CB -0.114 29.608 29.700 0.036 0.000 0.746 123 E HN 0.371 nan 8.360 nan 0.000 0.452 124 R N 0.837 121.384 120.500 0.079 0.000 2.073 124 R HA -0.173 4.290 4.340 0.205 0.000 0.234 124 R C 2.466 178.865 176.300 0.165 0.000 1.134 124 R CA 1.067 57.252 56.100 0.141 0.000 0.952 124 R CB -0.282 30.137 30.300 0.197 0.000 0.850 124 R HN 0.129 nan 8.270 nan 0.000 0.433 125 L N 0.738 121.978 121.223 0.028 0.000 2.012 125 L HA -0.216 4.247 4.340 0.205 0.000 0.210 125 L C 2.191 179.001 176.870 -0.100 0.000 1.073 125 L CA 1.793 56.463 54.840 -0.284 0.000 0.748 125 L CB -0.689 41.097 42.059 -0.455 0.000 0.891 125 L HN 0.318 nan 8.230 nan 0.000 0.431 126 C N -0.647 118.648 119.300 -0.008 0.000 2.446 126 C HA -0.117 4.465 4.460 0.205 0.000 0.277 126 C C 2.884 177.945 174.990 0.118 0.000 1.275 126 C CA 1.017 60.100 59.018 0.109 0.000 1.727 126 C CB -1.045 26.759 27.740 0.106 0.000 2.010 126 C HN 0.595 nan 8.230 nan 0.000 0.486 127 R N 0.842 121.376 120.500 0.056 0.000 2.073 127 R HA -0.108 4.354 4.340 0.205 0.000 0.234 127 R C 2.004 178.322 176.300 0.029 0.000 1.134 127 R CA 1.647 57.751 56.100 0.006 0.000 0.952 127 R CB -0.224 30.099 30.300 0.039 0.000 0.850 127 R HN 0.339 nan 8.270 nan 0.000 0.433 128 I N 0.797 121.448 120.570 0.134 0.000 2.286 128 I HA -0.202 4.091 4.170 0.205 0.000 0.248 128 I C 2.082 178.329 176.117 0.216 0.000 1.115 128 I CA 1.500 62.940 61.300 0.234 0.000 1.392 128 I CB -1.381 36.812 38.000 0.321 0.000 1.065 128 I HN 0.260 nan 8.210 nan 0.000 0.418 129 T N 0.301 114.923 114.554 0.113 0.000 2.708 129 T HA -0.249 4.224 4.350 0.205 0.000 0.266 129 T C 1.874 176.557 174.700 -0.028 0.000 1.037 129 T CA 1.516 63.677 62.100 0.101 0.000 1.146 129 T CB -0.230 68.725 68.868 0.144 0.000 0.865 129 T HN 0.383 nan 8.240 nan 0.000 0.435 130 Q N 0.303 119.903 119.800 -0.333 0.000 2.124 130 Q HA -0.153 4.310 4.340 0.205 0.000 0.202 130 Q C 2.143 177.758 176.000 -0.643 0.000 0.977 130 Q CA 1.107 56.377 55.803 -0.887 0.000 0.850 130 Q CB 0.052 27.913 28.738 -1.462 0.000 0.901 130 Q HN 0.345 nan 8.270 nan 0.000 0.429 131 E N 0.220 120.217 120.200 -0.338 0.000 2.150 131 E HA -0.139 4.334 4.350 0.205 0.000 0.193 131 E C 2.093 178.585 176.600 -0.180 0.000 0.985 131 E CA 1.341 57.610 56.400 -0.219 0.000 0.814 131 E CB -0.179 29.513 29.700 -0.014 0.000 0.752 131 E HN 0.467 nan 8.360 nan 0.000 0.466 132 S N 0.755 116.473 115.700 0.030 0.000 2.402 132 S HA -0.125 4.468 4.470 0.205 0.000 0.229 132 S C 2.048 176.674 174.600 0.044 0.000 1.021 132 S CA 0.891 59.146 58.200 0.092 0.000 0.974 132 S CB -0.318 63.073 63.200 0.318 0.000 0.800 132 S HN 0.198 nan 8.310 nan 0.000 0.484 133 L N 0.529 121.766 121.223 0.022 0.000 2.027 133 L HA 0.082 4.545 4.340 0.205 0.000 0.206 133 L C 2.259 179.255 176.870 0.211 0.000 1.074 133 L CA 1.725 56.627 54.840 0.103 0.000 0.745 133 L CB -1.244 40.860 42.059 0.076 0.000 0.898 133 L HN 0.210 nan 8.230 nan 0.000 0.433 134 Y N -0.100 120.171 120.300 -0.049 0.000 2.207 134 Y HA -0.226 4.445 4.550 0.202 0.000 0.287 134 Y C 2.627 178.482 175.900 -0.075 0.000 1.156 134 Y CA 1.357 59.421 58.100 -0.059 0.000 1.182 134 Y CB -0.969 37.432 38.460 -0.097 0.000 0.979 134 Y HN 0.295 nan 8.280 nan 0.000 0.521 135 L N -0.384 120.857 121.223 0.031 0.000 2.046 135 L HA -0.184 4.278 4.340 0.205 0.000 0.208 135 L C 2.389 179.271 176.870 0.020 0.000 1.077 135 L CA 1.689 56.492 54.840 -0.061 0.000 0.747 135 L CB -0.469 41.446 42.059 -0.241 0.000 0.896 135 L HN 0.143 nan 8.230 nan 0.000 0.432 136 A N 0.107 122.969 122.820 0.069 0.000 1.898 136 A HA -0.149 4.294 4.320 0.205 0.000 0.216 136 A C 2.171 179.824 177.584 0.116 0.000 1.181 136 A CA 1.621 53.725 52.037 0.111 0.000 0.620 136 A CB -0.817 18.280 19.000 0.162 0.000 0.819 136 A HN 0.514 nan 8.150 nan 0.000 0.442 137 L N -1.006 120.284 121.223 0.111 0.000 2.083 137 L HA -0.177 4.286 4.340 0.205 0.000 0.209 137 L C 2.690 179.593 176.870 0.055 0.000 1.083 137 L CA 1.331 56.215 54.840 0.073 0.000 0.752 137 L CB -0.433 41.648 42.059 0.037 0.000 0.899 137 L HN 0.344 nan 8.230 nan 0.000 0.433 138 R N -0.649 119.877 120.500 0.043 0.000 2.280 138 R HA -0.026 4.437 4.340 0.205 0.000 0.207 138 R C 2.012 178.420 176.300 0.180 0.000 1.043 138 R CA 0.791 56.923 56.100 0.054 0.000 1.006 138 R CB -0.063 30.229 30.300 -0.013 0.000 0.885 138 R HN 0.428 nan 8.270 nan 0.000 0.467 139 M N 0.012 119.694 119.600 0.138 0.000 2.501 139 M HA 0.045 4.648 4.480 0.205 0.000 0.261 139 M C 0.271 176.602 176.300 0.051 0.000 1.129 139 M CA 0.286 55.658 55.300 0.119 0.000 1.126 139 M CB 0.720 33.367 32.600 0.078 0.000 1.359 139 M HN -0.199 nan 8.290 nan 0.000 0.471 140 V N 4.092 124.054 119.914 0.080 0.000 2.493 140 V HA 0.002 4.244 4.120 0.205 0.000 0.292 140 V C 0.038 176.101 176.094 -0.052 0.000 1.016 140 V CA 0.545 62.878 62.300 0.056 0.000 1.097 140 V CB -1.023 30.855 31.823 0.092 0.000 0.947 140 V HN 0.408 nan 8.190 nan 0.000 0.479 141 K N 4.469 124.816 120.400 -0.089 0.000 2.660 141 K HA 0.495 4.938 4.320 0.205 0.000 0.285 141 K C -3.437 173.116 176.600 -0.078 0.000 0.997 141 K CA -1.928 54.268 56.287 -0.152 0.000 0.861 141 K CB 1.528 33.779 32.500 -0.415 0.000 1.469 141 K HN 0.189 nan 8.250 nan 0.000 0.395 142 P HA 0.040 nan 4.420 nan 0.000 0.264 142 P C 0.608 177.885 177.300 -0.037 0.000 1.183 142 P CA 1.808 64.893 63.100 -0.025 0.000 0.763 142 P CB 0.693 32.382 31.700 -0.019 0.000 0.807 143 G N 2.446 111.233 108.800 -0.022 0.000 2.308 143 G HA2 -0.192 3.891 3.960 0.205 0.000 0.221 143 G HA3 -0.192 3.891 3.960 0.205 0.000 0.221 143 G C 0.162 175.046 174.900 -0.025 0.000 1.032 143 G CA -0.473 44.612 45.100 -0.024 0.000 0.623 143 G HN 0.451 nan 8.290 nan 0.000 0.506 144 I N 1.869 122.421 120.570 -0.030 0.000 2.634 144 I HA 0.254 4.546 4.170 0.205 0.000 0.284 144 I C 0.474 176.579 176.117 -0.020 0.000 1.124 144 I CA -0.706 60.580 61.300 -0.024 0.000 1.417 144 I CB 0.851 38.837 38.000 -0.023 0.000 1.396 144 I HN 0.236 nan 8.210 nan 0.000 0.571 145 N N 4.668 123.353 118.700 -0.025 0.000 2.473 145 N HA 0.224 5.087 4.740 0.205 0.000 0.291 145 N C 0.922 176.399 175.510 -0.055 0.000 1.083 145 N CA -0.431 52.594 53.050 -0.041 0.000 0.951 145 N CB 1.657 40.121 38.487 -0.038 0.000 1.164 145 N HN 0.485 nan 8.380 nan 0.000 0.480 146 L N 2.440 123.606 121.223 -0.095 0.000 2.187 146 L HA -0.130 4.333 4.340 0.205 0.000 0.213 146 L C 2.500 179.304 176.870 -0.110 0.000 1.100 146 L CA 1.005 55.766 54.840 -0.133 0.000 0.765 146 L CB -0.188 41.741 42.059 -0.216 0.000 0.904 146 L HN 0.604 nan 8.230 nan 0.000 0.437 147 R N 0.469 120.911 120.500 -0.097 0.000 2.096 147 R HA -0.181 4.282 4.340 0.205 0.000 0.235 147 R C 2.031 178.301 176.300 -0.051 0.000 1.127 147 R CA 1.461 57.507 56.100 -0.091 0.000 0.968 147 R CB -0.003 30.251 30.300 -0.077 0.000 0.861 147 R HN 0.435 nan 8.270 nan 0.000 0.440 148 E N 0.145 120.327 120.200 -0.030 0.000 2.106 148 E HA -0.166 4.307 4.350 0.205 0.000 0.192 148 E C 2.013 178.623 176.600 0.015 0.000 0.984 148 E CA 1.285 57.683 56.400 -0.003 0.000 0.806 148 E CB -0.042 29.658 29.700 -0.000 0.000 0.750 148 E HN 0.424 nan 8.360 nan 0.000 0.458 149 I N 0.908 121.484 120.570 0.010 0.000 2.252 149 I HA -0.160 4.133 4.170 0.205 0.000 0.245 149 I C 2.580 178.731 176.117 0.057 0.000 1.102 149 I CA 1.142 62.467 61.300 0.043 0.000 1.385 149 I CB -0.565 37.464 38.000 0.048 0.000 1.064 149 I HN 0.155 nan 8.210 nan 0.000 0.414 150 G N 0.612 109.418 108.800 0.010 0.000 2.418 150 G HA2 -0.240 3.843 3.960 0.205 0.000 0.217 150 G HA3 -0.240 3.843 3.960 0.205 0.000 0.217 150 G C 1.871 176.815 174.900 0.073 0.000 1.158 150 G CA 0.847 45.958 45.100 0.019 0.000 0.771 150 G HN 0.485 nan 8.290 nan 0.000 0.545 151 A N 1.139 123.988 122.820 0.047 0.000 1.902 151 A HA 0.264 4.707 4.320 0.205 0.000 0.217 151 A C 2.813 180.459 177.584 0.103 0.000 1.181 151 A CA 2.260 54.342 52.037 0.075 0.000 0.623 151 A CB -0.757 18.271 19.000 0.047 0.000 0.818 151 A HN 0.771 nan 8.150 nan 0.000 0.443 152 A N -0.013 122.865 122.820 0.097 0.000 1.902 152 A HA -0.068 4.375 4.320 0.205 0.000 0.217 152 A C 2.125 179.808 177.584 0.166 0.000 1.181 152 A CA 1.481 53.586 52.037 0.113 0.000 0.623 152 A CB -0.603 18.448 19.000 0.084 0.000 0.818 152 A HN 0.494 nan 8.150 nan 0.000 0.443 153 I N -0.572 120.102 120.570 0.174 0.000 2.163 153 I HA -0.331 3.962 4.170 0.205 0.000 0.243 153 I C 2.854 179.124 176.117 0.254 0.000 1.085 153 I CA 1.973 63.410 61.300 0.228 0.000 1.347 153 I CB -0.413 37.729 38.000 0.237 0.000 1.044 153 I HN 0.563 nan 8.210 nan 0.000 0.408 154 Q N 1.175 121.107 119.800 0.219 0.000 2.050 154 Q HA -0.234 4.229 4.340 0.205 0.000 0.202 154 Q C 2.230 178.325 176.000 0.158 0.000 0.980 154 Q CA 1.472 57.392 55.803 0.196 0.000 0.840 154 Q CB 0.093 28.955 28.738 0.206 0.000 0.898 154 Q HN 0.275 nan 8.270 nan 0.000 0.424 155 K N 0.099 120.593 120.400 0.157 0.000 2.063 155 K HA -0.173 4.270 4.320 0.205 0.000 0.208 155 K C 1.915 178.603 176.600 0.147 0.000 1.048 155 K CA 1.270 57.635 56.287 0.130 0.000 0.928 155 K CB -0.593 31.983 32.500 0.126 0.000 0.713 155 K HN 0.281 nan 8.250 nan 0.000 0.442 156 F N 1.654 121.640 119.950 0.059 0.000 2.113 156 F HA -0.182 4.467 4.527 0.203 0.000 0.297 156 F C 2.138 177.972 175.800 0.056 0.000 1.103 156 F CA 0.977 59.008 58.000 0.051 0.000 1.248 156 F CB -0.456 38.579 39.000 0.058 0.000 0.999 156 F HN -0.282 nan 8.300 nan 0.000 0.475 157 V N 0.804 120.730 119.914 0.021 0.000 2.287 157 V HA -0.318 3.925 4.120 0.205 0.000 0.248 157 V C 2.266 178.310 176.094 -0.083 0.000 1.053 157 V CA 2.451 64.729 62.300 -0.037 0.000 1.027 157 V CB -0.748 31.159 31.823 0.139 0.000 0.646 157 V HN 0.383 nan 8.190 nan 0.000 0.447 158 E N 0.136 120.318 120.200 -0.031 0.000 2.152 158 E HA -0.107 4.366 4.350 0.205 0.000 0.192 158 E C 2.246 178.776 176.600 -0.118 0.000 0.983 158 E CA 1.083 57.456 56.400 -0.046 0.000 0.818 158 E CB -0.293 29.409 29.700 0.003 0.000 0.758 158 E HN 0.602 nan 8.360 nan 0.000 0.467 159 A N 1.383 124.120 122.820 -0.139 0.000 2.067 159 A HA -0.130 4.313 4.320 0.205 0.000 0.219 159 A C 1.617 179.046 177.584 -0.259 0.000 1.158 159 A CA 0.966 52.910 52.037 -0.155 0.000 0.661 159 A CB 0.028 18.968 19.000 -0.099 0.000 0.801 159 A HN 0.005 nan 8.150 nan 0.000 0.452 160 E N -0.985 118.976 120.200 -0.397 0.000 2.419 160 E HA 0.251 4.724 4.350 0.205 0.000 0.190 160 E C 1.010 177.221 176.600 -0.648 0.000 1.040 160 E CA 0.471 56.575 56.400 -0.493 0.000 0.900 160 E CB -0.235 29.096 29.700 -0.615 0.000 1.054 160 E HN 0.709 nan 8.360 nan 0.000 0.462 161 G N 0.904 109.418 108.800 -0.476 0.000 2.148 161 G HA2 -0.280 3.803 3.960 0.205 0.000 0.254 161 G HA3 -0.280 3.803 3.960 0.205 0.000 0.254 161 G C -0.010 174.606 174.900 -0.473 0.000 0.981 161 G CA 0.249 45.055 45.100 -0.490 0.000 0.670 161 G HN 0.171 nan 8.290 nan 0.000 0.528 162 F N 0.576 120.479 119.950 -0.079 0.000 2.671 162 F HA 0.851 5.501 4.527 0.205 0.000 0.373 162 F C 0.779 176.557 175.800 -0.038 0.000 1.122 162 F CA -1.078 56.890 58.000 -0.053 0.000 1.082 162 F CB 1.492 40.460 39.000 -0.054 0.000 1.399 162 F HN 0.352 nan 8.300 nan 0.000 0.509 163 S N -0.420 115.406 115.700 0.210 0.000 2.600 163 S HA 0.852 5.445 4.470 0.205 0.000 0.300 163 S C -1.427 173.220 174.600 0.080 0.000 1.087 163 S CA -0.758 57.503 58.200 0.101 0.000 0.965 163 S CB 1.674 64.910 63.200 0.059 0.000 1.089 163 S HN 0.337 nan 8.310 nan 0.000 0.496 164 V N 2.137 122.090 119.914 0.064 0.000 2.398 164 V HA 0.374 4.617 4.120 0.205 0.000 0.286 164 V C -0.087 176.031 176.094 0.041 0.000 1.026 164 V CA -0.824 61.523 62.300 0.078 0.000 0.868 164 V CB 1.575 33.484 31.823 0.142 0.000 0.982 164 V HN 0.842 nan 8.190 nan 0.000 0.443 165 V N 6.970 126.923 119.914 0.065 0.000 2.585 165 V HA 0.151 4.394 4.120 0.205 0.000 0.296 165 V C 1.418 177.570 176.094 0.096 0.000 1.035 165 V CA 0.015 62.355 62.300 0.068 0.000 1.084 165 V CB 0.749 32.628 31.823 0.094 0.000 0.953 165 V HN 0.832 nan 8.190 nan 0.000 0.483 166 R N 3.143 123.637 120.500 -0.009 0.000 2.128 166 R HA 0.046 4.508 4.340 0.205 0.000 0.211 166 R C 1.754 178.115 176.300 0.102 0.000 1.067 166 R CA 0.454 56.506 56.100 -0.079 0.000 1.010 166 R CB -0.004 30.063 30.300 -0.389 0.000 0.922 166 R HN 0.700 nan 8.270 nan 0.000 0.457 167 E N -0.099 120.147 120.200 0.077 0.000 2.265 167 E HA -0.076 4.397 4.350 0.205 0.000 0.196 167 E C -0.252 176.240 176.600 -0.181 0.000 0.996 167 E CA 1.008 57.397 56.400 -0.018 0.000 0.832 167 E CB -0.059 29.638 29.700 -0.004 0.000 0.756 167 E HN 0.219 nan 8.360 nan 0.000 0.491 168 Y N -1.127 119.225 120.300 0.085 0.000 2.509 168 Y HA 0.475 5.141 4.550 0.195 0.000 0.341 168 Y C 0.189 176.198 175.900 0.183 0.000 1.038 168 Y CA -1.400 56.763 58.100 0.104 0.000 1.089 168 Y CB 1.521 40.015 38.460 0.057 0.000 1.241 168 Y HN 0.023 nan 8.280 nan 0.000 0.468 169 C N -1.023 118.455 119.300 0.297 0.000 3.336 169 C HA 0.960 5.543 4.460 0.205 0.000 0.339 169 C C 0.494 175.645 174.990 0.268 0.000 1.468 169 C CA -0.839 58.285 59.018 0.177 0.000 1.287 169 C CB 1.093 28.813 27.740 -0.035 0.000 1.682 169 C HN 1.091 nan 8.230 nan 0.000 0.451 170 G N -0.215 108.627 108.800 0.069 0.000 2.621 170 G HA2 0.630 4.713 3.960 0.205 0.000 0.271 170 G HA3 0.630 4.713 3.960 0.205 0.000 0.271 170 G C -0.780 174.210 174.900 0.151 0.000 1.236 170 G CA 0.257 45.449 45.100 0.153 0.000 0.958 170 G HN 1.586 nan 8.290 nan 0.000 0.512 171 H N -3.670 115.497 119.070 0.161 0.000 3.037 171 H HA 0.576 5.304 4.556 0.287 0.000 0.336 171 H C 0.156 175.592 175.328 0.180 0.000 1.323 171 H CA -0.655 55.471 56.048 0.131 0.000 1.159 171 H CB 0.498 30.360 29.762 0.168 0.000 1.882 171 H HN 0.824 nan 8.280 nan 0.000 0.535 172 G N 0.378 109.330 108.800 0.253 0.000 2.614 172 G HA2 0.421 4.503 3.960 0.205 0.000 0.239 172 G HA3 0.421 4.503 3.960 0.205 0.000 0.239 172 G C -0.626 174.445 174.900 0.286 0.000 1.240 172 G CA -0.147 45.105 45.100 0.254 0.000 0.842 172 G HN 0.874 nan 8.290 nan 0.000 0.584 173 I N -0.054 120.650 120.570 0.224 0.000 2.842 173 I HA 0.649 4.942 4.170 0.205 0.000 0.297 173 I C 0.331 176.564 176.117 0.193 0.000 1.380 173 I CA 0.029 61.446 61.300 0.194 0.000 1.018 173 I CB 1.888 40.007 38.000 0.198 0.000 1.311 173 I HN 0.937 nan 8.210 nan 0.000 0.439 174 G N 5.046 113.959 108.800 0.187 0.000 2.927 174 G HA2 0.132 4.215 3.960 0.205 0.000 0.111 174 G HA3 0.132 4.215 3.960 0.205 0.000 0.111 174 G C 0.148 175.139 174.900 0.152 0.000 1.198 174 G CA -0.410 44.878 45.100 0.312 0.000 1.382 174 G HN 0.505 nan 8.290 nan 0.000 0.663 175 R N 0.658 121.055 120.500 -0.172 0.000 2.235 175 R HA 0.178 4.641 4.340 0.205 0.000 0.213 175 R C 1.182 177.500 176.300 0.029 0.000 1.059 175 R CA 0.747 56.647 56.100 -0.334 0.000 0.997 175 R CB 0.045 30.088 30.300 -0.428 0.000 0.884 175 R HN 0.373 nan 8.270 nan 0.000 0.462 176 G N -0.669 108.124 108.800 -0.012 0.000 2.388 176 G HA2 0.201 4.284 3.960 0.205 0.000 0.330 176 G HA3 0.201 4.284 3.960 0.205 0.000 0.330 176 G C -0.126 174.537 174.900 -0.395 0.000 1.142 176 G CA -0.655 44.405 45.100 -0.067 0.000 0.908 176 G HN -0.077 nan 8.290 nan 0.000 0.473 177 F N 1.161 120.660 119.950 -0.752 0.000 2.046 177 F HA 0.017 4.662 4.527 0.197 0.000 0.297 177 F C 0.870 176.258 175.800 -0.685 0.000 1.123 177 F CA 0.899 58.337 58.000 -0.936 0.000 1.199 177 F CB -0.366 38.281 39.000 -0.588 0.000 0.972 177 F HN 0.420 nan 8.300 nan 0.000 0.474 178 H N -0.131 118.881 119.070 -0.097 0.000 2.589 178 H HA 0.507 5.002 4.556 -0.101 0.000 0.335 178 H C -0.585 174.757 175.328 0.023 0.000 1.019 178 H CA -0.735 55.225 56.048 -0.147 0.000 1.213 178 H CB 1.082 30.622 29.762 -0.370 0.000 1.472 178 H HN 0.156 nan 8.280 nan 0.000 0.508 179 E N 1.313 121.632 120.200 0.198 0.000 2.423 179 E HA 0.275 4.748 4.350 0.205 0.000 0.269 179 E C -0.430 176.254 176.600 0.140 0.000 0.948 179 E CA -1.260 55.228 56.400 0.146 0.000 0.802 179 E CB 1.808 31.586 29.700 0.130 0.000 1.339 179 E HN 0.439 nan 8.360 nan 0.000 0.445 180 E N 2.174 122.431 120.200 0.095 0.000 2.390 180 E HA 0.168 4.641 4.350 0.205 0.000 0.261 180 E C -1.999 174.642 176.600 0.069 0.000 1.076 180 E CA -1.291 55.146 56.400 0.062 0.000 0.905 180 E CB 0.318 30.041 29.700 0.037 0.000 0.984 180 E HN 0.287 nan 8.360 nan 0.000 0.427 181 P HA 0.145 nan 4.420 nan 0.000 0.287 181 P C -0.899 176.373 177.300 -0.046 0.000 1.296 181 P CA -0.656 62.418 63.100 -0.044 0.000 0.811 181 P CB 0.900 32.527 31.700 -0.121 0.000 1.211 182 Q N 0.025 119.783 119.800 -0.070 0.000 2.267 182 Q HA 0.345 4.808 4.340 0.205 0.000 0.255 182 Q C -1.131 174.774 176.000 -0.158 0.000 0.923 182 Q CA -0.457 55.305 55.803 -0.067 0.000 0.925 182 Q CB 0.613 29.308 28.738 -0.071 0.000 1.195 182 Q HN 0.147 nan 8.270 nan 0.000 0.417 183 V N 6.744 126.560 119.914 -0.163 0.000 2.250 183 V HA 0.238 4.481 4.120 0.205 0.000 0.268 183 V C 0.059 175.925 176.094 -0.380 0.000 1.043 183 V CA -0.492 61.648 62.300 -0.267 0.000 0.814 183 V CB 0.350 32.040 31.823 -0.221 0.000 1.072 183 V HN 0.780 nan 8.190 nan 0.000 0.451 184 L N 3.064 124.076 121.223 -0.352 0.000 2.439 184 L HA 0.301 4.764 4.340 0.205 0.000 0.269 184 L C 0.865 177.511 176.870 -0.373 0.000 1.179 184 L CA -0.089 54.514 54.840 -0.395 0.000 0.828 184 L CB 0.335 42.088 42.059 -0.510 0.000 1.106 184 L HN 0.660 nan 8.230 nan 0.000 0.467 185 H N 0.960 120.099 119.070 0.115 0.000 2.507 185 H HA 0.209 4.887 4.556 0.203 0.000 0.294 185 H C -0.959 174.517 175.328 0.247 0.000 1.064 185 H CA -0.263 55.885 56.048 0.166 0.000 1.138 185 H CB -0.037 29.842 29.762 0.195 0.000 1.515 185 H HN 0.505 nan 8.280 nan 0.000 0.547 186 Y N -3.349 117.013 120.300 0.103 0.000 2.689 186 Y HA 0.358 5.029 4.550 0.203 0.000 0.333 186 Y C -1.306 174.620 175.900 0.043 0.000 1.190 186 Y CA -1.796 56.354 58.100 0.082 0.000 1.063 186 Y CB 1.063 39.570 38.460 0.078 0.000 1.294 186 Y HN -0.193 nan 8.280 nan 0.000 0.466 187 D N 1.795 122.263 120.400 0.113 0.000 2.325 187 D HA 0.272 5.035 4.640 0.205 0.000 0.251 187 D C -1.052 175.231 176.300 -0.028 0.000 1.196 187 D CA 0.559 54.555 54.000 -0.008 0.000 0.866 187 D CB 1.384 42.223 40.800 0.066 0.000 1.101 187 D HN 0.633 nan 8.370 nan 0.000 0.476 188 S N 3.443 119.023 115.700 -0.200 0.000 2.521 188 S HA 0.337 4.929 4.470 0.205 0.000 0.295 188 S C 1.007 175.563 174.600 -0.073 0.000 1.098 188 S CA -0.735 57.390 58.200 -0.125 0.000 0.999 188 S CB 1.259 64.276 63.200 -0.304 0.000 1.034 188 S HN 0.476 nan 8.310 nan 0.000 0.483 189 R N 2.036 122.527 120.500 -0.016 0.000 2.237 189 R HA -0.012 4.451 4.340 0.205 0.000 0.219 189 R C 1.373 177.654 176.300 -0.032 0.000 1.080 189 R CA 1.306 57.396 56.100 -0.016 0.000 0.995 189 R CB -0.014 30.288 30.300 0.003 0.000 0.875 189 R HN 0.715 nan 8.270 nan 0.000 0.462 190 E N -0.159 120.015 120.200 -0.043 0.000 2.274 190 E HA -0.035 4.438 4.350 0.205 0.000 0.194 190 E C -0.039 176.519 176.600 -0.070 0.000 0.996 190 E CA 0.638 57.009 56.400 -0.048 0.000 0.840 190 E CB 0.273 29.945 29.700 -0.045 0.000 0.772 190 E HN 0.140 nan 8.360 nan 0.000 0.491 191 T N 1.657 116.153 114.554 -0.098 0.000 2.780 191 T HA 0.247 4.719 4.350 0.205 0.000 0.294 191 T C -0.114 174.535 174.700 -0.085 0.000 0.949 191 T CA -0.439 61.594 62.100 -0.111 0.000 1.074 191 T CB 0.629 69.400 68.868 -0.161 0.000 0.910 191 T HN -0.054 nan 8.240 nan 0.000 0.501 192 N N 2.932 121.585 118.700 -0.077 0.000 2.827 192 N HA 0.233 5.096 4.740 0.205 0.000 0.240 192 N C -1.874 173.599 175.510 -0.061 0.000 1.352 192 N CA -0.257 52.757 53.050 -0.060 0.000 0.760 192 N CB 0.872 39.333 38.487 -0.043 0.000 1.426 192 N HN 0.327 nan 8.380 nan 0.000 0.561 193 V N 2.385 122.255 119.914 -0.074 0.000 2.488 193 V HA 0.399 4.642 4.120 0.205 0.000 0.293 193 V C -0.041 176.016 176.094 -0.063 0.000 1.027 193 V CA -0.804 61.452 62.300 -0.074 0.000 0.862 193 V CB 1.877 33.633 31.823 -0.111 0.000 1.008 193 V HN 0.221 nan 8.190 nan 0.000 0.428 194 V N 6.302 126.193 119.914 -0.039 0.000 2.432 194 V HA 0.309 4.552 4.120 0.205 0.000 0.271 194 V C 0.418 176.504 176.094 -0.013 0.000 1.046 194 V CA -0.321 61.964 62.300 -0.026 0.000 0.945 194 V CB 1.229 33.042 31.823 -0.017 0.000 0.992 194 V HN 0.628 nan 8.190 nan 0.000 0.471 195 L N 5.875 127.097 121.223 -0.002 0.000 2.456 195 L HA 0.313 4.776 4.340 0.205 0.000 0.272 195 L C 0.305 177.196 176.870 0.035 0.000 1.189 195 L CA 0.293 55.156 54.840 0.038 0.000 0.846 195 L CB 0.258 42.363 42.059 0.077 0.000 1.111 195 L HN 0.621 nan 8.230 nan 0.000 0.475 196 K N 3.581 124.013 120.400 0.054 0.000 2.426 196 K HA 0.462 4.905 4.320 0.205 0.000 0.251 196 K C -2.541 174.086 176.600 0.046 0.000 0.941 196 K CA -1.795 54.514 56.287 0.038 0.000 0.808 196 K CB 2.136 34.655 32.500 0.032 0.000 1.265 196 K HN 0.302 nan 8.250 nan 0.000 0.432 197 P HA -0.034 nan 4.420 nan 0.000 0.268 197 P C 0.428 177.743 177.300 0.025 0.000 1.205 197 P CA 0.730 63.841 63.100 0.019 0.000 0.771 197 P CB 0.848 32.551 31.700 0.006 0.000 0.858 198 G N 1.760 110.572 108.800 0.019 0.000 2.232 198 G HA2 -0.219 3.864 3.960 0.205 0.000 0.226 198 G HA3 -0.219 3.864 3.960 0.205 0.000 0.226 198 G C 0.199 175.128 174.900 0.049 0.000 0.996 198 G CA -0.218 44.896 45.100 0.024 0.000 0.626 198 G HN 0.470 nan 8.290 nan 0.000 0.509 199 M N 2.418 122.065 119.600 0.078 0.000 2.228 199 M HA 0.459 5.061 4.480 0.205 0.000 0.351 199 M C 0.663 177.027 176.300 0.107 0.000 1.233 199 M CA 0.874 56.261 55.300 0.145 0.000 1.129 199 M CB 0.942 33.685 32.600 0.237 0.000 1.604 199 M HN 0.414 nan 8.290 nan 0.000 0.457 200 T N 1.243 115.879 114.554 0.136 0.000 2.824 200 T HA 0.822 5.295 4.350 0.205 0.000 0.282 200 T C -0.772 174.022 174.700 0.156 0.000 0.993 200 T CA -0.757 61.356 62.100 0.023 0.000 0.967 200 T CB 1.018 69.913 68.868 0.046 0.000 0.960 200 T HN 0.604 nan 8.240 nan 0.000 0.441 201 F N -1.151 118.810 119.950 0.017 0.000 2.877 201 F HA 0.823 5.458 4.527 0.180 0.000 0.319 201 F C -0.594 175.174 175.800 -0.054 0.000 1.174 201 F CA -1.112 56.876 58.000 -0.021 0.000 0.903 201 F CB 0.862 39.854 39.000 -0.014 0.000 1.357 201 F HN 0.750 nan 8.300 nan 0.000 0.472 202 T N -0.499 114.152 114.554 0.162 0.000 2.940 202 T HA 0.845 5.318 4.350 0.205 0.000 0.288 202 T C -0.893 173.962 174.700 0.259 0.000 1.033 202 T CA -0.676 61.462 62.100 0.064 0.000 1.033 202 T CB 1.756 70.508 68.868 -0.195 0.000 1.079 202 T HN 0.742 nan 8.240 nan 0.000 0.496 203 I N 1.889 122.615 120.570 0.261 0.000 2.478 203 I HA 0.380 4.673 4.170 0.205 0.000 0.287 203 I C -0.382 175.912 176.117 0.296 0.000 1.042 203 I CA -0.700 60.818 61.300 0.364 0.000 1.067 203 I CB 1.983 40.184 38.000 0.335 0.000 1.233 203 I HN 0.949 nan 8.210 nan 0.000 0.431 204 E N 6.513 126.935 120.200 0.371 0.000 3.544 204 E HA 0.273 4.746 4.350 0.205 0.000 0.264 204 E C -2.907 173.490 176.600 -0.337 0.000 1.225 204 E CA -1.604 54.847 56.400 0.085 0.000 1.045 204 E CB 0.874 30.686 29.700 0.187 0.000 1.338 204 E HN 0.201 nan 8.360 nan 0.000 0.395 205 P HA -0.014 nan 4.420 nan 0.000 0.265 205 P C -0.485 176.669 177.300 -0.244 0.000 1.193 205 P CA 0.176 62.829 63.100 -0.745 0.000 0.765 205 P CB 0.796 32.293 31.700 -0.339 0.000 0.823 206 M N 3.062 122.578 119.600 -0.139 0.000 2.167 206 M HA 0.332 4.935 4.480 0.205 0.000 0.333 206 M C -0.586 175.697 176.300 -0.028 0.000 1.030 206 M CA -0.724 54.542 55.300 -0.057 0.000 0.963 206 M CB 1.915 34.500 32.600 -0.025 0.000 1.589 206 M HN 0.050 nan 8.290 nan 0.000 0.431 207 V N 3.757 123.641 119.914 -0.051 0.000 2.540 207 V HA 0.490 4.733 4.120 0.205 0.000 0.302 207 V C -0.538 175.482 176.094 -0.123 0.000 1.035 207 V CA -1.022 61.246 62.300 -0.053 0.000 0.873 207 V CB 1.901 33.695 31.823 -0.049 0.000 0.992 207 V HN 0.755 nan 8.190 nan 0.000 0.428 208 N N 2.522 121.172 118.700 -0.083 0.000 2.443 208 N HA 0.556 5.419 4.740 0.205 0.000 0.295 208 N C 0.859 176.294 175.510 -0.126 0.000 1.076 208 N CA -0.141 52.849 53.050 -0.101 0.000 0.919 208 N CB 2.075 40.542 38.487 -0.033 0.000 1.176 208 N HN 0.711 nan 8.380 nan 0.000 0.487 209 A N 1.094 123.810 122.820 -0.174 0.000 1.968 209 A HA 0.147 4.590 4.320 0.205 0.000 0.217 209 A C 1.298 178.982 177.584 0.168 0.000 1.169 209 A CA 1.614 53.608 52.037 -0.071 0.000 0.638 209 A CB -0.550 18.399 19.000 -0.085 0.000 0.812 209 A HN 0.646 nan 8.150 nan 0.000 0.446 210 G N -0.476 108.365 108.800 0.068 0.000 3.365 210 G HA2 0.407 4.490 3.960 0.205 0.000 0.185 210 G HA3 0.407 4.490 3.960 0.205 0.000 0.185 210 G C -0.041 174.893 174.900 0.056 0.000 1.565 210 G CA -0.526 44.614 45.100 0.066 0.000 0.984 210 G HN 0.352 nan 8.290 nan 0.000 0.604 211 K N 0.459 120.876 120.400 0.029 0.000 2.126 211 K HA 0.207 4.650 4.320 0.205 0.000 0.257 211 K C 1.341 177.947 176.600 0.010 0.000 1.007 211 K CA -0.241 56.057 56.287 0.018 0.000 0.928 211 K CB 1.603 34.108 32.500 0.009 0.000 1.013 211 K HN 0.534 nan 8.250 nan 0.000 0.473 212 K N 0.264 120.666 120.400 0.002 0.000 2.217 212 K HA -0.045 4.398 4.320 0.205 0.000 0.202 212 K C -0.258 176.336 176.600 -0.010 0.000 1.051 212 K CA 0.895 57.177 56.287 -0.008 0.000 0.952 212 K CB 0.081 32.562 32.500 -0.031 0.000 0.736 212 K HN 0.342 nan 8.250 nan 0.000 0.453 213 E N 1.926 122.120 120.200 -0.010 0.000 2.442 213 E HA 0.080 4.553 4.350 0.205 0.000 0.262 213 E C 0.180 176.783 176.600 0.004 0.000 1.004 213 E CA 0.218 56.614 56.400 -0.005 0.000 0.928 213 E CB 0.468 30.165 29.700 -0.005 0.000 0.937 213 E HN 0.465 nan 8.360 nan 0.000 0.446 214 I N -1.205 119.374 120.570 0.015 0.000 3.170 214 I HA 0.716 5.009 4.170 0.205 0.000 0.312 214 I C -0.388 175.744 176.117 0.026 0.000 1.085 214 I CA -1.316 59.998 61.300 0.022 0.000 0.999 214 I CB 1.998 40.025 38.000 0.045 0.000 1.233 214 I HN 0.071 nan 8.210 nan 0.000 0.467 215 R N 0.907 121.423 120.500 0.027 0.000 2.626 215 R HA 0.509 4.972 4.340 0.205 0.000 0.274 215 R C -1.509 174.813 176.300 0.037 0.000 1.031 215 R CA -0.705 55.412 56.100 0.028 0.000 0.898 215 R CB 2.514 32.824 30.300 0.017 0.000 1.222 215 R HN 0.825 nan 8.270 nan 0.000 0.455 216 T N 3.362 117.942 114.554 0.042 0.000 2.794 216 T HA 0.424 4.896 4.350 0.205 0.000 0.280 216 T C 0.722 175.447 174.700 0.040 0.000 0.987 216 T CA -0.703 61.428 62.100 0.051 0.000 0.993 216 T CB 0.976 69.878 68.868 0.057 0.000 0.939 216 T HN 0.174 nan 8.240 nan 0.000 0.449 217 M N 2.168 121.800 119.600 0.053 0.000 2.114 217 M HA 0.296 4.899 4.480 0.205 0.000 0.293 217 M C 1.641 177.968 176.300 0.045 0.000 1.201 217 M CA -0.154 55.176 55.300 0.050 0.000 1.107 217 M CB 0.021 32.660 32.600 0.065 0.000 1.405 217 M HN 0.587 nan 8.290 nan 0.000 0.486 218 K N 0.589 121.013 120.400 0.039 0.000 2.209 218 K HA -0.190 4.253 4.320 0.205 0.000 0.204 218 K C 0.972 177.598 176.600 0.043 0.000 1.048 218 K CA 1.726 58.032 56.287 0.031 0.000 0.940 218 K CB -0.307 32.209 32.500 0.027 0.000 0.729 218 K HN 0.673 nan 8.250 nan 0.000 0.451 219 D N -0.489 119.957 120.400 0.077 0.000 2.378 219 D HA -0.064 4.698 4.640 0.205 0.000 0.222 219 D C 1.200 177.572 176.300 0.119 0.000 0.980 219 D CA 0.999 55.072 54.000 0.122 0.000 0.907 219 D CB -0.193 40.711 40.800 0.173 0.000 0.899 219 D HN 0.274 nan 8.370 nan 0.000 0.527 220 G N -1.113 107.708 108.800 0.034 0.000 2.179 220 G HA2 -0.331 3.752 3.960 0.205 0.000 0.260 220 G HA3 -0.331 3.752 3.960 0.205 0.000 0.260 220 G C 0.639 175.395 174.900 -0.240 0.000 0.977 220 G CA 0.415 45.439 45.100 -0.126 0.000 0.641 220 G HN 0.426 nan 8.290 nan 0.000 0.533 221 W N -0.115 121.268 121.300 0.139 0.000 3.412 221 W HA 0.326 5.095 4.660 0.182 0.000 0.236 221 W C 1.261 177.893 176.519 0.189 0.000 1.030 221 W CA 0.634 58.106 57.345 0.211 0.000 1.850 221 W CB -0.147 29.473 29.460 0.266 0.000 0.979 221 W HN 0.121 nan 8.180 nan 0.000 0.716 222 T N 3.075 117.854 114.554 0.376 0.000 2.792 222 T HA 0.215 4.687 4.350 0.205 0.000 0.286 222 T C -0.087 174.680 174.700 0.112 0.000 0.970 222 T CA 0.319 62.547 62.100 0.213 0.000 1.187 222 T CB 0.244 69.204 68.868 0.154 0.000 0.915 222 T HN -0.330 nan 8.240 nan 0.000 0.529 223 V N 5.446 125.378 119.914 0.031 0.000 2.435 223 V HA 0.462 4.705 4.120 0.205 0.000 0.290 223 V C 0.259 176.328 176.094 -0.041 0.000 1.030 223 V CA -0.737 61.543 62.300 -0.035 0.000 0.881 223 V CB 1.621 33.327 31.823 -0.195 0.000 0.983 223 V HN 0.747 nan 8.190 nan 0.000 0.445 224 K N 1.535 121.925 120.400 -0.016 0.000 2.400 224 K HA 0.618 5.061 4.320 0.205 0.000 0.246 224 K C -0.226 176.365 176.600 -0.015 0.000 0.995 224 K CA -0.798 55.479 56.287 -0.017 0.000 0.840 224 K CB 2.140 34.639 32.500 -0.002 0.000 1.293 224 K HN 0.770 nan 8.250 nan 0.000 0.445 225 T N -1.262 113.281 114.554 -0.019 0.000 2.901 225 T HA 0.090 4.563 4.350 0.205 0.000 0.301 225 T C 1.033 175.730 174.700 -0.005 0.000 1.012 225 T CA -0.444 61.648 62.100 -0.014 0.000 1.135 225 T CB 1.226 70.082 68.868 -0.020 0.000 0.936 225 T HN 0.659 nan 8.240 nan 0.000 0.539 226 K N 1.417 121.816 120.400 -0.001 0.000 2.152 226 K HA -0.172 4.271 4.320 0.205 0.000 0.206 226 K C 1.283 177.884 176.600 0.001 0.000 1.048 226 K CA 1.836 58.124 56.287 0.002 0.000 0.933 226 K CB -0.141 32.361 32.500 0.003 0.000 0.721 226 K HN 0.851 nan 8.250 nan 0.000 0.447 227 D N -0.448 119.952 120.400 0.000 0.000 2.328 227 D HA -0.037 4.726 4.640 0.205 0.000 0.221 227 D C -0.217 176.083 176.300 0.000 0.000 1.072 227 D CA -0.046 53.955 54.000 0.002 0.000 0.850 227 D CB -0.052 40.751 40.800 0.004 0.000 0.922 227 D HN 0.171 nan 8.370 nan 0.000 0.516 228 R N -0.383 120.116 120.500 -0.003 0.000 3.875 228 R HA -0.157 4.306 4.340 0.205 0.000 0.321 228 R C -0.032 176.263 176.300 -0.008 0.000 1.196 228 R CA 0.892 56.989 56.100 -0.005 0.000 0.868 228 R CB -2.860 27.439 30.300 -0.002 0.000 1.333 228 R HN 0.509 nan 8.270 nan 0.000 0.522 229 S N 0.067 115.761 115.700 -0.010 0.000 2.645 229 S HA 0.530 5.123 4.470 0.205 0.000 0.266 229 S C 0.809 175.389 174.600 -0.035 0.000 1.258 229 S CA -1.000 57.192 58.200 -0.014 0.000 0.990 229 S CB 1.322 64.519 63.200 -0.005 0.000 0.967 229 S HN 0.257 nan 8.310 nan 0.000 0.556 230 L N 1.557 122.750 121.223 -0.050 0.000 2.467 230 L HA 0.400 4.863 4.340 0.205 0.000 0.270 230 L C 0.665 177.468 176.870 -0.111 0.000 1.205 230 L CA -0.142 54.653 54.840 -0.076 0.000 0.828 230 L CB 0.971 42.977 42.059 -0.088 0.000 1.101 230 L HN 0.804 nan 8.230 nan 0.000 0.479 231 S N 0.990 116.624 115.700 -0.109 0.000 2.547 231 S HA 0.820 5.413 4.470 0.205 0.000 0.281 231 S C -0.943 173.580 174.600 -0.128 0.000 1.118 231 S CA -0.418 57.708 58.200 -0.123 0.000 0.947 231 S CB 1.669 64.813 63.200 -0.093 0.000 1.053 231 S HN 0.723 nan 8.310 nan 0.000 0.482 232 A N 3.046 125.781 122.820 -0.143 0.000 2.423 232 A HA 0.906 5.349 4.320 0.205 0.000 0.304 232 A C -0.897 176.618 177.584 -0.115 0.000 1.104 232 A CA -0.642 51.313 52.037 -0.136 0.000 0.757 232 A CB 1.900 20.826 19.000 -0.123 0.000 1.313 232 A HN 0.802 nan 8.150 nan 0.000 0.423 233 Q N 0.084 119.783 119.800 -0.168 0.000 2.391 233 Q HA 0.613 5.076 4.340 0.205 0.000 0.279 233 Q C -2.417 173.429 176.000 -0.256 0.000 1.028 233 Q CA -0.447 55.280 55.803 -0.127 0.000 0.836 233 Q CB 1.845 30.517 28.738 -0.110 0.000 1.414 233 Q HN 0.727 nan 8.270 nan 0.000 0.397 234 Y N 0.482 120.715 120.300 -0.113 0.000 2.492 234 Y HA 0.479 5.150 4.550 0.202 0.000 0.346 234 Y C -0.741 175.089 175.900 -0.117 0.000 0.997 234 Y CA -0.639 57.376 58.100 -0.141 0.000 1.025 234 Y CB 2.531 40.885 38.460 -0.177 0.000 1.263 234 Y HN 0.673 nan 8.280 nan 0.000 0.454 235 E N 1.950 122.152 120.200 0.002 0.000 2.331 235 E HA 0.478 4.951 4.350 0.205 0.000 0.275 235 E C -1.932 174.619 176.600 -0.083 0.000 0.895 235 E CA -0.698 55.712 56.400 0.016 0.000 0.753 235 E CB 1.529 31.271 29.700 0.071 0.000 1.216 235 E HN 0.679 nan 8.360 nan 0.000 0.434 236 H N 1.061 120.201 119.070 0.117 0.000 2.930 236 H HA 0.383 5.059 4.556 0.201 0.000 0.371 236 H C -1.045 174.305 175.328 0.037 0.000 1.169 236 H CA -0.508 55.589 56.048 0.080 0.000 1.157 236 H CB 2.340 32.148 29.762 0.078 0.000 1.789 236 H HN 0.439 nan 8.280 nan 0.000 0.547 237 T N 4.007 118.661 114.554 0.167 0.000 2.829 237 T HA 0.594 5.067 4.350 0.205 0.000 0.282 237 T C 0.600 175.267 174.700 -0.055 0.000 0.990 237 T CA -0.608 61.515 62.100 0.037 0.000 1.028 237 T CB 0.510 69.410 68.868 0.054 0.000 0.951 237 T HN 0.494 nan 8.240 nan 0.000 0.460 238 I N -0.411 120.047 120.570 -0.186 0.000 3.174 238 I HA 0.909 5.202 4.170 0.205 0.000 0.313 238 I C -1.369 174.555 176.117 -0.322 0.000 1.155 238 I CA -1.341 59.802 61.300 -0.262 0.000 0.977 238 I CB 2.173 39.973 38.000 -0.333 0.000 1.248 238 I HN 0.414 nan 8.210 nan 0.000 0.453 239 V N 3.506 123.271 119.914 -0.249 0.000 2.656 239 V HA 0.528 4.771 4.120 0.205 0.000 0.307 239 V C -0.547 175.444 176.094 -0.173 0.000 1.051 239 V CA -0.531 61.654 62.300 -0.193 0.000 0.893 239 V CB 2.097 33.855 31.823 -0.109 0.000 0.999 239 V HN 0.613 nan 8.190 nan 0.000 0.426 240 V N 6.532 126.370 119.914 -0.127 0.000 2.530 240 V HA 0.399 4.642 4.120 0.205 0.000 0.282 240 V C 0.878 176.951 176.094 -0.034 0.000 1.048 240 V CA 0.502 62.767 62.300 -0.057 0.000 0.997 240 V CB 1.187 33.028 31.823 0.031 0.000 0.987 240 V HN 1.097 nan 8.190 nan 0.000 0.477 241 T N 0.294 114.829 114.554 -0.031 0.000 2.893 241 T HA 0.286 4.759 4.350 0.205 0.000 0.279 241 T C 0.741 175.434 174.700 -0.012 0.000 0.991 241 T CA -0.668 61.419 62.100 -0.022 0.000 0.950 241 T CB 1.084 69.938 68.868 -0.022 0.000 1.223 241 T HN 0.498 nan 8.240 nan 0.000 0.585 242 D N 1.048 121.442 120.400 -0.009 0.000 2.218 242 D HA -0.063 4.700 4.640 0.205 0.000 0.204 242 D C 0.961 177.257 176.300 -0.008 0.000 0.976 242 D CA 1.557 55.553 54.000 -0.007 0.000 0.853 242 D CB -0.253 40.544 40.800 -0.005 0.000 0.939 242 D HN 0.808 nan 8.370 nan 0.000 0.481 243 N N -1.375 117.324 118.700 -0.001 0.000 2.390 243 N HA 0.358 5.221 4.740 0.205 0.000 0.259 243 N C 0.429 175.960 175.510 0.035 0.000 1.395 243 N CA 0.021 53.076 53.050 0.007 0.000 0.852 243 N CB 1.155 39.662 38.487 0.033 0.000 1.371 243 N HN 0.091 nan 8.380 nan 0.000 0.491 244 G N -0.526 108.280 108.800 0.010 0.000 2.600 244 G HA2 0.350 4.433 3.960 0.205 0.000 0.103 244 G HA3 0.350 4.433 3.960 0.205 0.000 0.103 244 G C -1.667 173.240 174.900 0.012 0.000 1.090 244 G CA -0.093 45.043 45.100 0.059 0.000 1.090 244 G HN 0.918 nan 8.290 nan 0.000 0.500 245 C N -1.081 118.228 119.300 0.014 0.000 3.288 245 C HA 0.889 5.472 4.460 0.205 0.000 0.318 245 C C -1.095 173.855 174.990 -0.067 0.000 1.356 245 C CA -0.582 58.408 59.018 -0.048 0.000 1.359 245 C CB 1.299 28.996 27.740 -0.072 0.000 1.688 245 C HN 1.120 nan 8.230 nan 0.000 0.467 246 E N 1.085 121.224 120.200 -0.100 0.000 2.218 246 E HA 0.622 5.095 4.350 0.205 0.000 0.263 246 E C -1.176 175.342 176.600 -0.137 0.000 0.879 246 E CA -0.584 55.752 56.400 -0.106 0.000 0.762 246 E CB 1.340 30.987 29.700 -0.089 0.000 1.166 246 E HN 0.706 nan 8.360 nan 0.000 0.415 247 I N 6.190 126.663 120.570 -0.161 0.000 2.396 247 I HA 0.046 4.339 4.170 0.205 0.000 0.289 247 I C 1.030 177.051 176.117 -0.161 0.000 1.056 247 I CA -0.034 61.142 61.300 -0.207 0.000 1.365 247 I CB 0.811 38.610 38.000 -0.335 0.000 1.407 247 I HN 0.636 nan 8.210 nan 0.000 0.509 248 L N 4.637 125.791 121.223 -0.116 0.000 2.529 248 L HA 0.038 4.501 4.340 0.205 0.000 0.223 248 L C 1.420 178.277 176.870 -0.022 0.000 1.113 248 L CA 0.464 55.266 54.840 -0.064 0.000 0.861 248 L CB -0.411 41.621 42.059 -0.044 0.000 1.012 248 L HN 0.735 nan 8.230 nan 0.000 0.461 249 T N -2.638 111.912 114.554 -0.008 0.000 3.266 249 T HA 0.284 4.757 4.350 0.205 0.000 0.278 249 T C 0.048 174.815 174.700 0.112 0.000 1.010 249 T CA -0.365 61.799 62.100 0.107 0.000 0.909 249 T CB -0.061 68.963 68.868 0.260 0.000 1.122 249 T HN -0.082 nan 8.240 nan 0.000 0.536 250 L N 2.561 123.747 121.223 -0.062 0.000 2.456 250 L HA 0.402 4.865 4.340 0.205 0.000 0.272 250 L C 0.308 177.219 176.870 0.069 0.000 1.189 250 L CA 0.344 55.152 54.840 -0.055 0.000 0.846 250 L CB 0.366 42.347 42.059 -0.129 0.000 1.111 250 L HN 0.269 nan 8.230 nan 0.000 0.475 251 R N 2.442 123.014 120.500 0.119 0.000 2.873 251 R HA 0.285 4.748 4.340 0.205 0.000 0.264 251 R C 0.483 176.825 176.300 0.069 0.000 1.026 251 R CA -1.008 55.153 56.100 0.102 0.000 1.002 251 R CB 1.082 31.458 30.300 0.127 0.000 1.174 251 R HN 0.394 nan 8.270 nan 0.000 0.488 252 K N 1.360 121.794 120.400 0.057 0.000 2.152 252 K HA -0.162 4.281 4.320 0.205 0.000 0.206 252 K C 1.166 177.793 176.600 0.045 0.000 1.048 252 K CA 2.081 58.392 56.287 0.041 0.000 0.933 252 K CB -0.071 32.452 32.500 0.038 0.000 0.721 252 K HN 0.671 nan 8.250 nan 0.000 0.447 253 D N -0.674 119.761 120.400 0.058 0.000 2.355 253 D HA -0.102 4.661 4.640 0.205 0.000 0.218 253 D C -0.411 175.939 176.300 0.084 0.000 1.004 253 D CA 0.158 54.193 54.000 0.058 0.000 0.880 253 D CB -0.244 40.584 40.800 0.046 0.000 0.911 253 D HN 0.102 nan 8.370 nan 0.000 0.528 254 D N 1.393 121.861 120.400 0.114 0.000 2.414 254 D HA 0.012 4.775 4.640 0.205 0.000 0.242 254 D C 0.782 177.148 176.300 0.109 0.000 1.129 254 D CA 0.674 54.782 54.000 0.180 0.000 0.885 254 D CB 1.436 42.335 40.800 0.164 0.000 1.198 254 D HN 0.176 nan 8.370 nan 0.000 0.437 255 T N -0.118 114.538 114.554 0.171 0.000 3.275 255 T HA 0.431 4.904 4.350 0.205 0.000 0.265 255 T C 0.446 175.099 174.700 -0.078 0.000 0.978 255 T CA -0.516 61.630 62.100 0.077 0.000 0.923 255 T CB -0.220 68.733 68.868 0.141 0.000 1.126 255 T HN 0.318 nan 8.240 nan 0.000 0.538 256 I N 1.721 122.140 120.570 -0.251 0.000 2.722 256 I HA 0.492 4.785 4.170 0.205 0.000 0.295 256 I C -2.546 173.414 176.117 -0.262 0.000 1.161 256 I CA -2.814 58.252 61.300 -0.390 0.000 1.032 256 I CB 2.734 40.214 38.000 -0.867 0.000 1.244 256 I HN -0.042 nan 8.210 nan 0.000 0.421 257 P HA 0.173 nan 4.420 nan 0.000 0.272 257 P C -0.019 177.178 177.300 -0.172 0.000 1.240 257 P CA -0.237 62.771 63.100 -0.152 0.000 0.791 257 P CB 1.205 32.832 31.700 -0.121 0.000 0.978 258 A N 2.280 125.017 122.820 -0.139 0.000 1.930 258 A HA 0.004 4.447 4.320 0.205 0.000 0.217 258 A C 1.357 178.864 177.584 -0.130 0.000 1.175 258 A CA 0.962 52.912 52.037 -0.146 0.000 0.627 258 A CB -0.697 18.236 19.000 -0.111 0.000 0.815 258 A HN 0.551 nan 8.150 nan 0.000 0.443 259 I N 0.802 121.309 120.570 -0.104 0.000 2.321 259 I HA 0.313 4.606 4.170 0.205 0.000 0.291 259 I C -1.059 175.008 176.117 -0.084 0.000 0.998 259 I CA -0.186 61.064 61.300 -0.084 0.000 1.227 259 I CB 1.468 39.429 38.000 -0.064 0.000 1.368 259 I HN 0.114 nan 8.210 nan 0.000 0.466 260 I N 5.649 126.178 120.570 -0.069 0.000 2.405 260 I HA 0.208 4.501 4.170 0.205 0.000 0.280 260 I C 0.120 176.237 176.117 0.000 0.000 1.027 260 I CA -0.098 61.162 61.300 -0.067 0.000 1.161 260 I CB 1.370 39.333 38.000 -0.061 0.000 1.300 260 I HN 0.468 nan 8.210 nan 0.000 0.463 261 S N 3.738 119.421 115.700 -0.029 0.000 2.525 261 S HA 0.391 4.984 4.470 0.205 0.000 0.290 261 S C 0.254 174.851 174.600 -0.006 0.000 1.152 261 S CA -0.440 57.784 58.200 0.039 0.000 1.072 261 S CB 0.605 63.807 63.200 0.004 0.000 1.027 261 S HN 0.578 nan 8.310 nan 0.000 0.500 262 H N 1.840 120.895 119.070 -0.026 0.000 2.519 262 H HA 0.372 5.051 4.556 0.205 0.000 0.289 262 H C -0.134 175.184 175.328 -0.017 0.000 1.040 262 H CA -0.295 55.741 56.048 -0.020 0.000 1.165 262 H CB -0.004 29.749 29.762 -0.015 0.000 1.462 262 H HN 0.513 nan 8.280 nan 0.000 0.555 263 D N 0.590 121.027 120.400 0.062 0.000 2.383 263 D HA 0.100 4.863 4.640 0.205 0.000 0.248 263 D C 0.626 176.930 176.300 0.007 0.000 1.170 263 D CA 0.036 54.054 54.000 0.032 0.000 0.977 263 D CB 1.364 42.174 40.800 0.017 0.000 1.120 263 D HN 0.199 nan 8.370 nan 0.000 0.481 264 E N 0.000 120.203 120.200 0.005 0.000 2.725 264 E HA 0.000 4.473 4.350 0.205 0.000 0.291 264 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 264 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440