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 2gu6_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 0.000 174.649 174.600 0.081 0.000 1.055 4 S CA 0.000 58.244 58.200 0.073 0.000 1.107 4 S CB 0.000 63.247 63.200 0.078 0.000 0.593 5 I N 1.361 121.972 120.570 0.069 0.000 2.339 5 I HA 0.511 4.770 4.170 0.148 0.000 0.290 5 I C -0.110 176.047 176.117 0.066 0.000 0.994 5 I CA -0.527 60.811 61.300 0.063 0.000 1.191 5 I CB 1.210 39.237 38.000 0.046 0.000 1.343 5 I HN 0.645 nan 8.210 nan 0.000 0.458 6 K N 3.909 124.348 120.400 0.065 0.000 2.218 6 K HA 0.317 4.726 4.320 0.148 0.000 0.276 6 K C 0.559 177.172 176.600 0.022 0.000 1.022 6 K CA -0.217 56.105 56.287 0.057 0.000 0.946 6 K CB 0.695 33.221 32.500 0.044 0.000 1.000 6 K HN 0.756 nan 8.250 nan 0.000 0.468 7 T N -0.288 114.275 114.554 0.016 0.000 2.816 7 T HA 0.254 4.693 4.350 0.148 0.000 0.282 7 T C -1.757 172.921 174.700 -0.037 0.000 0.993 7 T CA -1.779 60.320 62.100 -0.002 0.000 0.994 7 T CB 0.979 69.852 68.868 0.009 0.000 1.025 7 T HN 0.243 nan 8.240 nan 0.000 0.529 8 P HA -0.066 nan 4.420 nan 0.000 0.218 8 P C 1.229 178.481 177.300 -0.080 0.000 1.148 8 P CA 0.987 64.055 63.100 -0.053 0.000 0.822 8 P CB 0.057 31.735 31.700 -0.037 0.000 0.784 9 E N -0.523 119.635 120.200 -0.070 0.000 2.051 9 E HA -0.168 4.271 4.350 0.148 0.000 0.192 9 E C 1.765 178.251 176.600 -0.190 0.000 0.991 9 E CA 1.261 57.606 56.400 -0.090 0.000 0.799 9 E CB -0.963 28.712 29.700 -0.042 0.000 0.748 9 E HN 0.298 nan 8.360 nan 0.000 0.449 10 D N 0.209 120.483 120.400 -0.210 0.000 2.097 10 D HA -0.138 4.591 4.640 0.148 0.000 0.195 10 D C 2.071 178.037 176.300 -0.556 0.000 0.989 10 D CA 0.901 54.608 54.000 -0.489 0.000 0.827 10 D CB -0.265 40.428 40.800 -0.178 0.000 0.966 10 D HN 0.215 nan 8.370 nan 0.000 0.456 11 I N 0.851 121.256 120.570 -0.273 0.000 2.264 11 I HA -0.253 4.005 4.170 0.148 0.000 0.248 11 I C 2.425 178.419 176.117 -0.205 0.000 1.111 11 I CA 0.986 62.163 61.300 -0.204 0.000 1.382 11 I CB -0.161 37.769 38.000 -0.117 0.000 1.060 11 I HN -0.084 nan 8.210 nan 0.000 0.418 12 E N 1.737 121.821 120.200 -0.193 0.000 2.110 12 E HA -0.201 4.238 4.350 0.148 0.000 0.193 12 E C 2.009 178.503 176.600 -0.177 0.000 0.988 12 E CA 1.561 57.872 56.400 -0.149 0.000 0.804 12 E CB -0.059 29.573 29.700 -0.114 0.000 0.745 12 E HN 0.327 nan 8.360 nan 0.000 0.458 13 K N -0.460 119.765 120.400 -0.292 0.000 2.148 13 K HA -0.036 4.373 4.320 0.148 0.000 0.204 13 K C 2.186 178.651 176.600 -0.225 0.000 1.050 13 K CA 1.444 57.559 56.287 -0.286 0.000 0.942 13 K CB -0.136 32.070 32.500 -0.490 0.000 0.724 13 K HN 0.256 nan 8.250 nan 0.000 0.446 14 M N 0.092 119.515 119.600 -0.296 0.000 2.349 14 M HA -0.057 4.511 4.480 0.148 0.000 0.266 14 M C 1.972 178.234 176.300 -0.063 0.000 1.076 14 M CA 1.161 56.393 55.300 -0.113 0.000 1.126 14 M CB -0.042 32.499 32.600 -0.099 0.000 1.392 14 M HN 0.068 nan 8.290 nan 0.000 0.440 15 R N -0.199 120.247 120.500 -0.089 0.000 2.075 15 R HA -0.081 4.348 4.340 0.148 0.000 0.232 15 R C 2.139 178.418 176.300 -0.035 0.000 1.126 15 R CA 1.199 57.263 56.100 -0.059 0.000 0.963 15 R CB -0.476 29.784 30.300 -0.066 0.000 0.858 15 R HN 0.244 nan 8.270 nan 0.000 0.435 16 V N 0.901 120.792 119.914 -0.039 0.000 2.307 16 V HA -0.211 3.998 4.120 0.148 0.000 0.245 16 V C 2.465 178.558 176.094 -0.002 0.000 1.045 16 V CA 1.963 64.252 62.300 -0.019 0.000 1.024 16 V CB -0.691 31.119 31.823 -0.022 0.000 0.651 16 V HN 0.373 nan 8.190 nan 0.000 0.449 17 A N 0.558 123.381 122.820 0.006 0.000 1.902 17 A HA -0.065 4.344 4.320 0.148 0.000 0.217 17 A C 2.411 180.010 177.584 0.025 0.000 1.181 17 A CA 1.909 53.957 52.037 0.019 0.000 0.623 17 A CB -1.222 17.807 19.000 0.049 0.000 0.818 17 A HN 0.522 nan 8.150 nan 0.000 0.443 18 G N -0.647 108.169 108.800 0.027 0.000 2.418 18 G HA2 -0.254 3.795 3.960 0.148 0.000 0.217 18 G HA3 -0.254 3.795 3.960 0.148 0.000 0.217 18 G C 1.748 176.675 174.900 0.044 0.000 1.158 18 G CA 0.949 46.073 45.100 0.039 0.000 0.771 18 G HN 0.499 nan 8.290 nan 0.000 0.545 19 R N 0.238 120.755 120.500 0.028 0.000 2.081 19 R HA 0.026 4.455 4.340 0.148 0.000 0.235 19 R C 2.543 178.876 176.300 0.055 0.000 1.131 19 R CA 1.100 57.221 56.100 0.036 0.000 0.960 19 R CB -0.457 29.854 30.300 0.019 0.000 0.856 19 R HN 0.416 nan 8.270 nan 0.000 0.436 20 L N 0.334 121.583 121.223 0.044 0.000 2.046 20 L HA -0.131 4.297 4.340 0.148 0.000 0.208 20 L C 2.810 179.729 176.870 0.081 0.000 1.077 20 L CA 1.361 56.233 54.840 0.054 0.000 0.747 20 L CB -0.645 41.423 42.059 0.016 0.000 0.896 20 L HN 0.271 nan 8.230 nan 0.000 0.432 21 A N 0.131 122.990 122.820 0.065 0.000 1.902 21 A HA -0.180 4.229 4.320 0.148 0.000 0.217 21 A C 2.531 180.176 177.584 0.101 0.000 1.181 21 A CA 1.800 53.882 52.037 0.075 0.000 0.623 21 A CB -0.683 18.355 19.000 0.064 0.000 0.818 21 A HN 0.409 nan 8.150 nan 0.000 0.443 22 A N -0.113 122.771 122.820 0.106 0.000 1.930 22 A HA -0.156 4.253 4.320 0.148 0.000 0.217 22 A C 1.868 179.522 177.584 0.118 0.000 1.175 22 A CA 1.547 53.656 52.037 0.120 0.000 0.627 22 A CB -0.516 18.556 19.000 0.120 0.000 0.815 22 A HN 0.648 nan 8.150 nan 0.000 0.443 23 E N -0.242 120.033 120.200 0.125 0.000 2.268 23 E HA -0.084 4.355 4.350 0.148 0.000 0.195 23 E C 1.837 178.523 176.600 0.143 0.000 0.995 23 E CA 0.983 57.471 56.400 0.147 0.000 0.836 23 E CB -0.215 29.600 29.700 0.192 0.000 0.763 23 E HN 0.439 nan 8.360 nan 0.000 0.491 24 V N 1.440 121.451 119.914 0.162 0.000 2.358 24 V HA -0.232 3.977 4.120 0.148 0.000 0.246 24 V C 2.240 178.358 176.094 0.041 0.000 1.047 24 V CA 1.364 63.727 62.300 0.104 0.000 1.035 24 V CB -0.363 31.543 31.823 0.138 0.000 0.658 24 V HN 0.278 nan 8.190 nan 0.000 0.452 25 L N -0.442 120.846 121.223 0.107 0.000 2.093 25 L HA -0.153 4.275 4.340 0.148 0.000 0.208 25 L C 2.561 179.541 176.870 0.184 0.000 1.085 25 L CA 1.528 56.478 54.840 0.183 0.000 0.755 25 L CB -0.571 41.601 42.059 0.189 0.000 0.904 25 L HN 0.387 nan 8.230 nan 0.000 0.435 26 E N -0.357 119.911 120.200 0.113 0.000 2.150 26 E HA -0.226 4.213 4.350 0.148 0.000 0.193 26 E C 2.190 178.818 176.600 0.047 0.000 0.985 26 E CA 0.938 57.394 56.400 0.093 0.000 0.814 26 E CB -0.041 29.704 29.700 0.074 0.000 0.752 26 E HN 0.360 nan 8.360 nan 0.000 0.466 27 M N 0.825 120.396 119.600 -0.049 0.000 2.156 27 M HA -0.098 4.471 4.480 0.148 0.000 0.264 27 M C 2.123 178.410 176.300 -0.023 0.000 1.067 27 M CA 1.185 56.386 55.300 -0.163 0.000 1.131 27 M CB -0.213 32.001 32.600 -0.644 0.000 1.368 27 M HN 0.112 nan 8.290 nan 0.000 0.416 28 I N 1.356 121.911 120.570 -0.026 0.000 2.546 28 I HA -0.179 4.080 4.170 0.148 0.000 0.255 28 I C 1.999 178.162 176.117 0.076 0.000 1.163 28 I CA 1.183 62.493 61.300 0.018 0.000 1.457 28 I CB -0.554 37.376 38.000 -0.117 0.000 1.092 28 I HN 0.361 nan 8.210 nan 0.000 0.434 29 E N 1.720 121.988 120.200 0.115 0.000 2.132 29 E HA -0.251 4.188 4.350 0.148 0.000 0.218 29 E C -0.619 176.011 176.600 0.051 0.000 1.058 29 E CA 2.880 59.388 56.400 0.181 0.000 0.882 29 E CB -1.409 28.447 29.700 0.259 0.000 0.774 29 E HN 0.383 nan 8.360 nan 0.000 0.467 30 P HA -0.161 nan 4.420 nan 0.000 0.222 30 P C 0.635 177.783 177.300 -0.253 0.000 1.147 30 P CA 1.355 64.358 63.100 -0.162 0.000 0.790 30 P CB -0.196 31.338 31.700 -0.277 0.000 0.780 31 Y N -0.452 119.789 120.300 -0.099 0.000 2.523 31 Y HA 0.044 4.683 4.550 0.148 0.000 0.279 31 Y C 1.517 177.336 175.900 -0.136 0.000 1.139 31 Y CA 0.002 58.037 58.100 -0.109 0.000 1.296 31 Y CB -0.498 37.890 38.460 -0.120 0.000 1.045 31 Y HN -0.312 nan 8.280 nan 0.000 0.538 32 V N 3.065 122.943 119.914 -0.060 0.000 2.157 32 V HA 0.067 4.276 4.120 0.148 0.000 0.241 32 V C 0.099 176.158 176.094 -0.058 0.000 1.349 32 V CA -0.021 62.196 62.300 -0.139 0.000 1.319 32 V CB -1.033 30.575 31.823 -0.358 0.000 1.421 32 V HN 0.085 nan 8.190 nan 0.000 0.501 33 K N 3.619 123.999 120.400 -0.033 0.000 2.400 33 K HA 0.564 4.973 4.320 0.148 0.000 0.246 33 K C -2.890 173.702 176.600 -0.013 0.000 0.995 33 K CA -2.399 53.876 56.287 -0.019 0.000 0.840 33 K CB 2.121 34.606 32.500 -0.025 0.000 1.293 33 K HN 0.042 nan 8.250 nan 0.000 0.445 34 P HA 0.044 nan 4.420 nan 0.000 0.265 34 P C 0.623 177.920 177.300 -0.006 0.000 1.193 34 P CA 0.945 64.042 63.100 -0.005 0.000 0.765 34 P CB 0.402 32.101 31.700 -0.002 0.000 0.823 35 G N 1.319 110.116 108.800 -0.005 0.000 2.279 35 G HA2 -0.232 3.817 3.960 0.148 0.000 0.223 35 G HA3 -0.232 3.817 3.960 0.148 0.000 0.223 35 G C 0.187 175.085 174.900 -0.003 0.000 1.015 35 G CA -0.008 45.090 45.100 -0.004 0.000 0.621 35 G HN 0.664 nan 8.290 nan 0.000 0.506 36 V N 2.500 122.412 119.914 -0.004 0.000 2.775 36 V HA 0.632 4.840 4.120 0.148 0.000 0.299 36 V C 1.030 177.116 176.094 -0.013 0.000 1.062 36 V CA 0.664 62.962 62.300 -0.003 0.000 1.063 36 V CB 1.576 33.402 31.823 0.004 0.000 0.994 36 V HN 1.345 nan 8.190 nan 0.000 0.483 37 S N 2.924 118.615 115.700 -0.015 0.000 2.617 37 S HA 0.267 4.826 4.470 0.148 0.000 0.283 37 S C 1.139 175.721 174.600 -0.031 0.000 1.189 37 S CA 0.117 58.305 58.200 -0.020 0.000 1.036 37 S CB 1.459 64.648 63.200 -0.018 0.000 1.014 37 S HN 1.060 nan 8.310 nan 0.000 0.522 38 T N -0.731 113.805 114.554 -0.029 0.000 2.951 38 T HA 0.069 4.508 4.350 0.148 0.000 0.268 38 T C 1.928 176.606 174.700 -0.037 0.000 1.073 38 T CA 0.977 63.056 62.100 -0.035 0.000 1.134 38 T CB -1.150 67.705 68.868 -0.021 0.000 0.884 38 T HN 0.827 nan 8.240 nan 0.000 0.479 39 G N 1.266 110.047 108.800 -0.032 0.000 2.422 39 G HA2 -0.185 3.864 3.960 0.148 0.000 0.218 39 G HA3 -0.185 3.864 3.960 0.148 0.000 0.218 39 G C 1.537 176.409 174.900 -0.045 0.000 1.146 39 G CA 0.933 46.011 45.100 -0.036 0.000 0.769 39 G HN 0.553 nan 8.290 nan 0.000 0.547 40 E N 0.583 120.755 120.200 -0.046 0.000 2.072 40 E HA -0.000 4.439 4.350 0.148 0.000 0.191 40 E C 2.536 179.080 176.600 -0.093 0.000 0.985 40 E CA 0.592 56.957 56.400 -0.059 0.000 0.801 40 E CB -0.483 29.192 29.700 -0.042 0.000 0.750 40 E HN 0.422 nan 8.360 nan 0.000 0.452 41 L N 0.431 121.599 121.223 -0.092 0.000 2.042 41 L HA -0.194 4.234 4.340 0.148 0.000 0.210 41 L C 2.288 179.088 176.870 -0.117 0.000 1.076 41 L CA 1.859 56.622 54.840 -0.128 0.000 0.749 41 L CB -0.543 41.446 42.059 -0.118 0.000 0.893 41 L HN 0.252 nan 8.230 nan 0.000 0.432 42 D N -0.138 120.217 120.400 -0.075 0.000 2.117 42 D HA -0.184 4.545 4.640 0.148 0.000 0.197 42 D C 2.340 178.606 176.300 -0.057 0.000 0.987 42 D CA 1.181 55.151 54.000 -0.049 0.000 0.829 42 D CB 0.154 40.937 40.800 -0.028 0.000 0.961 42 D HN 0.089 nan 8.370 nan 0.000 0.460 43 R N -0.238 120.221 120.500 -0.068 0.000 2.075 43 R HA -0.028 4.401 4.340 0.148 0.000 0.232 43 R C 2.519 178.766 176.300 -0.088 0.000 1.126 43 R CA 1.125 57.186 56.100 -0.066 0.000 0.963 43 R CB -0.298 29.965 30.300 -0.062 0.000 0.858 43 R HN 0.344 nan 8.270 nan 0.000 0.435 44 I N 0.095 120.577 120.570 -0.148 0.000 2.163 44 I HA -0.370 3.888 4.170 0.148 0.000 0.243 44 I C 2.440 178.472 176.117 -0.141 0.000 1.085 44 I CA 1.097 62.264 61.300 -0.222 0.000 1.347 44 I CB -0.362 37.362 38.000 -0.461 0.000 1.044 44 I HN 0.265 nan 8.210 nan 0.000 0.408 45 C N 0.279 119.511 119.300 -0.114 0.000 2.432 45 C HA -0.168 4.380 4.460 0.148 0.000 0.277 45 C C 2.745 177.752 174.990 0.028 0.000 1.249 45 C CA 1.160 60.158 59.018 -0.034 0.000 1.725 45 C CB -1.460 26.261 27.740 -0.032 0.000 2.028 45 C HN 0.576 nan 8.230 nan 0.000 0.477 46 N N 0.820 119.517 118.700 -0.005 0.000 2.120 46 N HA -0.156 4.672 4.740 0.148 0.000 0.188 46 N C 1.094 176.600 175.510 -0.008 0.000 1.024 46 N CA 1.565 54.612 53.050 -0.004 0.000 0.852 46 N CB -0.293 38.186 38.487 -0.013 0.000 1.003 46 N HN 0.453 nan 8.380 nan 0.000 0.424 47 D N -0.230 120.163 120.400 -0.010 0.000 2.144 47 D HA -0.161 4.567 4.640 0.148 0.000 0.199 47 D C 1.600 177.899 176.300 -0.002 0.000 0.984 47 D CA 0.751 54.741 54.000 -0.016 0.000 0.834 47 D CB -0.482 40.306 40.800 -0.021 0.000 0.955 47 D HN 0.386 nan 8.370 nan 0.000 0.465 48 Y N 1.202 121.442 120.300 -0.099 0.000 2.163 48 Y HA -0.108 4.529 4.550 0.146 0.000 0.288 48 Y C 2.203 178.042 175.900 -0.101 0.000 1.136 48 Y CA 1.096 59.138 58.100 -0.096 0.000 1.147 48 Y CB -0.335 38.075 38.460 -0.083 0.000 0.987 48 Y HN -0.096 nan 8.280 nan 0.000 0.509 49 I N -1.330 119.217 120.570 -0.039 0.000 2.179 49 I HA -0.311 3.948 4.170 0.148 0.000 0.242 49 I C 2.148 178.163 176.117 -0.171 0.000 1.088 49 I CA 1.367 62.600 61.300 -0.110 0.000 1.357 49 I CB -0.537 37.446 38.000 -0.029 0.000 1.051 49 I HN 0.069 nan 8.210 nan 0.000 0.409 50 V N 0.938 120.773 119.914 -0.132 0.000 2.273 50 V HA -0.180 4.029 4.120 0.148 0.000 0.242 50 V C 2.095 178.059 176.094 -0.218 0.000 1.035 50 V CA 1.780 64.004 62.300 -0.126 0.000 1.013 50 V CB -0.731 31.051 31.823 -0.068 0.000 0.652 50 V HN 0.408 nan 8.190 nan 0.000 0.452 51 N N 0.036 118.601 118.700 -0.225 0.000 2.171 51 N HA -0.109 4.720 4.740 0.148 0.000 0.184 51 N C 1.793 176.980 175.510 -0.538 0.000 1.021 51 N CA 1.391 54.276 53.050 -0.275 0.000 0.854 51 N CB -0.017 38.387 38.487 -0.139 0.000 0.994 51 N HN 0.612 nan 8.380 nan 0.000 0.426 52 E N 0.498 120.372 120.200 -0.542 0.000 2.162 52 E HA 0.075 4.514 4.350 0.148 0.000 0.193 52 E C 1.624 177.835 176.600 -0.648 0.000 0.953 52 E CA 0.232 56.273 56.400 -0.597 0.000 0.849 52 E CB 0.050 29.419 29.700 -0.551 0.000 0.810 52 E HN 0.331 nan 8.360 nan 0.000 0.470 53 Q N 0.086 119.525 119.800 -0.602 0.000 2.389 53 Q HA -0.018 4.411 4.340 0.148 0.000 0.204 53 Q C -0.348 175.552 176.000 -0.168 0.000 0.944 53 Q CA 0.345 55.941 55.803 -0.346 0.000 0.908 53 Q CB 0.258 28.822 28.738 -0.290 0.000 1.002 53 Q HN 0.337 nan 8.270 nan 0.000 0.493 54 H N -1.412 117.577 119.070 -0.134 0.000 2.770 54 H HA -0.163 4.481 4.556 0.147 0.000 0.309 54 H C -0.176 175.104 175.328 -0.079 0.000 1.206 54 H CA 0.769 56.763 56.048 -0.090 0.000 1.147 54 H CB -1.663 28.055 29.762 -0.074 0.000 1.422 54 H HN 0.425 nan 8.280 nan 0.000 0.420 55 A N -0.551 122.248 122.820 -0.034 0.000 2.793 55 A HA 0.888 5.296 4.320 0.148 0.000 0.236 55 A C -0.182 177.368 177.584 -0.057 0.000 1.242 55 A CA 0.081 52.092 52.037 -0.043 0.000 0.885 55 A CB 2.346 21.309 19.000 -0.061 0.000 1.436 55 A HN 0.297 nan 8.150 nan 0.000 0.483 56 V N -0.776 119.093 119.914 -0.075 0.000 3.087 56 V HA 0.625 4.833 4.120 0.148 0.000 0.306 56 V C -0.206 175.833 176.094 -0.091 0.000 1.187 56 V CA -0.021 62.236 62.300 -0.071 0.000 0.999 56 V CB 2.172 33.957 31.823 -0.064 0.000 1.049 56 V HN 1.334 nan 8.190 nan 0.000 0.431 57 S N 3.776 119.437 115.700 -0.065 0.000 2.528 57 S HA 0.540 5.099 4.470 0.148 0.000 0.277 57 S C 1.104 175.646 174.600 -0.097 0.000 1.297 57 S CA 0.256 58.414 58.200 -0.071 0.000 1.052 57 S CB 1.369 64.558 63.200 -0.018 0.000 0.917 57 S HN 1.527 nan 8.310 nan 0.000 0.492 58 A N 3.879 126.579 122.820 -0.200 0.000 2.169 58 A HA 0.097 4.506 4.320 0.148 0.000 0.212 58 A C 2.002 179.537 177.584 -0.081 0.000 1.153 58 A CA 0.536 52.412 52.037 -0.269 0.000 0.756 58 A CB -0.885 17.710 19.000 -0.675 0.000 0.813 58 A HN 0.933 nan 8.150 nan 0.000 0.471 59 C N -1.204 118.089 119.300 -0.011 0.000 2.486 59 C HA 0.142 4.691 4.460 0.148 0.000 0.279 59 C C 1.184 176.332 174.990 0.263 0.000 1.302 59 C CA -0.408 58.676 59.018 0.109 0.000 1.720 59 C CB -1.459 26.258 27.740 -0.038 0.000 2.030 59 C HN 0.578 nan 8.230 nan 0.000 0.490 60 L N 1.851 123.191 121.223 0.196 0.000 2.615 60 L HA 0.376 4.805 4.340 0.148 0.000 0.271 60 L C 1.268 178.250 176.870 0.187 0.000 1.183 60 L CA 1.663 56.608 54.840 0.176 0.000 0.933 60 L CB -0.339 41.773 42.059 0.088 0.000 1.199 60 L HN 0.621 nan 8.230 nan 0.000 0.487 61 G N 3.303 112.221 108.800 0.197 0.000 2.234 61 G HA2 -0.377 3.672 3.960 0.148 0.000 0.260 61 G HA3 -0.377 3.672 3.960 0.148 0.000 0.260 61 G C 0.191 175.248 174.900 0.262 0.000 0.987 61 G CA 0.317 45.531 45.100 0.190 0.000 0.625 61 G HN 0.808 nan 8.290 nan 0.000 0.532 62 Y N 2.157 122.580 120.300 0.206 0.000 2.754 62 Y HA 0.355 5.000 4.550 0.157 0.000 0.349 62 Y C 1.398 177.523 175.900 0.375 0.000 1.179 62 Y CA 0.974 59.196 58.100 0.204 0.000 1.538 62 Y CB -0.850 37.749 38.460 0.233 0.000 1.200 62 Y HN 0.528 nan 8.280 nan 0.000 0.522 63 H N 3.261 122.227 119.070 -0.173 0.000 2.861 63 H HA -0.240 4.406 4.556 0.151 0.000 0.289 63 H C 1.374 176.833 175.328 0.219 0.000 1.176 63 H CA 0.575 56.566 56.048 -0.094 0.000 1.146 63 H CB -1.080 28.517 29.762 -0.275 0.000 1.330 63 H HN 1.131 nan 8.280 nan 0.000 0.379 64 G N -0.906 108.096 108.800 0.337 0.000 2.176 64 G HA2 -0.387 3.662 3.960 0.148 0.000 0.253 64 G HA3 -0.387 3.662 3.960 0.148 0.000 0.253 64 G C 0.039 175.152 174.900 0.354 0.000 0.979 64 G CA 0.116 45.401 45.100 0.309 0.000 0.641 64 G HN 0.584 nan 8.290 nan 0.000 0.530 65 Y N 2.860 123.310 120.300 0.250 0.000 2.805 65 Y HA 0.290 4.937 4.550 0.162 0.000 0.331 65 Y C -0.238 175.617 175.900 -0.076 0.000 1.241 65 Y CA -0.302 57.694 58.100 -0.173 0.000 1.546 65 Y CB 0.993 39.143 38.460 -0.516 0.000 1.248 65 Y HN 0.103 nan 8.280 nan 0.000 0.559 66 P HA -0.026 nan 4.420 nan 0.000 0.240 66 P C -0.255 176.822 177.300 -0.372 0.000 1.190 66 P CA 0.986 63.855 63.100 -0.386 0.000 0.781 66 P CB 0.692 32.212 31.700 -0.301 0.000 0.931 67 K N -0.884 119.153 120.400 -0.606 0.000 2.307 67 K HA 0.424 4.833 4.320 0.148 0.000 0.239 67 K C 1.232 177.904 176.600 0.120 0.000 1.083 67 K CA -0.663 55.513 56.287 -0.186 0.000 0.913 67 K CB 0.489 32.886 32.500 -0.171 0.000 1.322 67 K HN -0.285 nan 8.250 nan 0.000 0.514 68 S N -0.298 115.470 115.700 0.112 0.000 2.483 68 S HA 0.065 4.624 4.470 0.148 0.000 0.221 68 S C 0.709 175.371 174.600 0.103 0.000 1.030 68 S CA -0.121 58.140 58.200 0.102 0.000 0.925 68 S CB 0.298 63.520 63.200 0.036 0.000 0.795 68 S HN 0.458 nan 8.310 nan 0.000 0.511 69 V N -1.904 118.083 119.914 0.122 0.000 3.160 69 V HA 0.675 4.884 4.120 0.148 0.000 0.310 69 V C -1.012 175.145 176.094 0.106 0.000 1.181 69 V CA -1.353 60.987 62.300 0.067 0.000 1.047 69 V CB 1.270 33.116 31.823 0.038 0.000 1.068 69 V HN 0.076 nan 8.190 nan 0.000 0.441 70 C N 2.208 121.528 119.300 0.034 0.000 2.329 70 C HA 0.756 5.305 4.460 0.148 0.000 0.329 70 C C -0.007 175.026 174.990 0.072 0.000 1.275 70 C CA -0.311 58.747 59.018 0.067 0.000 1.726 70 C CB -0.213 27.531 27.740 0.008 0.000 2.291 70 C HN 0.744 nan 8.230 nan 0.000 0.514 71 I N 3.151 123.768 120.570 0.078 0.000 2.439 71 I HA 0.279 4.538 4.170 0.148 0.000 0.283 71 I C -0.266 175.878 176.117 0.044 0.000 1.023 71 I CA 0.291 61.617 61.300 0.044 0.000 1.100 71 I CB 1.368 39.378 38.000 0.015 0.000 1.238 71 I HN 0.579 nan 8.210 nan 0.000 0.445 72 S N 7.092 122.810 115.700 0.030 0.000 2.449 72 S HA 0.658 5.216 4.470 0.148 0.000 0.310 72 S C -0.323 174.277 174.600 0.001 0.000 1.096 72 S CA -0.523 57.686 58.200 0.015 0.000 1.095 72 S CB 1.564 64.761 63.200 -0.005 0.000 1.007 72 S HN 0.357 nan 8.310 nan 0.000 0.474 73 I N 3.312 123.882 120.570 0.001 0.000 2.404 73 I HA 0.351 4.610 4.170 0.148 0.000 0.293 73 I C 0.524 176.634 176.117 -0.012 0.000 0.992 73 I CA -0.684 60.613 61.300 -0.004 0.000 1.149 73 I CB 1.239 39.239 38.000 0.000 0.000 1.315 73 I HN 0.595 nan 8.210 nan 0.000 0.446 74 N N 4.267 122.956 118.700 -0.018 0.000 1.613 74 N HA -0.318 4.511 4.740 0.148 0.000 0.146 74 N C 1.320 176.810 175.510 -0.033 0.000 0.527 74 N CA 2.189 55.224 53.050 -0.025 0.000 1.174 74 N CB -0.718 37.760 38.487 -0.014 0.000 1.340 74 N HN 0.838 nan 8.380 nan 0.000 0.437 75 E N 2.398 122.584 120.200 -0.023 0.000 2.472 75 E HA -0.016 4.423 4.350 0.148 0.000 0.200 75 E C 0.303 176.887 176.600 -0.027 0.000 1.046 75 E CA 0.530 56.915 56.400 -0.025 0.000 0.871 75 E CB -0.233 29.459 29.700 -0.014 0.000 0.806 75 E HN 0.374 nan 8.360 nan 0.000 0.533 76 V N 2.444 122.343 119.914 -0.024 0.000 2.470 76 V HA -0.044 4.165 4.120 0.148 0.000 0.276 76 V C 1.635 177.698 176.094 -0.053 0.000 1.040 76 V CA -0.172 62.113 62.300 -0.025 0.000 1.008 76 V CB 1.363 33.183 31.823 -0.005 0.000 0.990 76 V HN 0.014 nan 8.190 nan 0.000 0.477 77 V N 4.081 123.948 119.914 -0.079 0.000 2.346 77 V HA -0.046 4.163 4.120 0.148 0.000 0.244 77 V C 0.831 176.821 176.094 -0.173 0.000 1.037 77 V CA 1.618 63.845 62.300 -0.121 0.000 1.029 77 V CB 0.033 31.774 31.823 -0.137 0.000 0.663 77 V HN 1.097 nan 8.190 nan 0.000 0.454 78 C N -3.148 116.016 119.300 -0.226 0.000 3.275 78 C HA 0.516 5.065 4.460 0.148 0.000 0.340 78 C C 0.265 175.170 174.990 -0.141 0.000 1.366 78 C CA -0.710 58.141 59.018 -0.278 0.000 1.227 78 C CB 0.653 28.017 27.740 -0.627 0.000 1.512 78 C HN 0.715 nan 8.230 nan 0.000 0.461 79 H N -0.594 118.469 119.070 -0.012 0.000 2.820 79 H HA -0.126 4.516 4.556 0.143 0.000 0.295 79 H C 0.952 176.372 175.328 0.154 0.000 1.187 79 H CA 0.492 56.585 56.048 0.075 0.000 1.144 79 H CB -1.302 28.605 29.762 0.242 0.000 1.354 79 H HN 1.216 nan 8.280 nan 0.000 0.395 80 G N 0.699 109.617 108.800 0.197 0.000 2.441 80 G HA2 0.397 4.446 3.960 0.148 0.000 0.243 80 G HA3 0.397 4.446 3.960 0.148 0.000 0.243 80 G C 0.269 175.278 174.900 0.183 0.000 1.281 80 G CA -0.455 44.741 45.100 0.159 0.000 0.854 80 G HN 0.334 nan 8.290 nan 0.000 0.560 81 I N 3.235 123.891 120.570 0.144 0.000 2.315 81 I HA 0.181 4.440 4.170 0.148 0.000 0.291 81 I C -1.932 174.198 176.117 0.021 0.000 1.006 81 I CA -1.856 59.487 61.300 0.071 0.000 1.265 81 I CB 1.929 39.914 38.000 -0.025 0.000 1.387 81 I HN 0.247 nan 8.210 nan 0.000 0.475 82 P HA 0.000 nan 4.420 nan 0.000 0.265 82 P C -1.121 176.162 177.300 -0.028 0.000 1.187 82 P CA 0.307 63.402 63.100 -0.008 0.000 0.766 82 P CB 0.420 32.113 31.700 -0.012 0.000 0.820 83 D N 0.984 121.372 120.400 -0.021 0.000 2.990 83 D HA 0.116 4.845 4.640 0.148 0.000 0.227 83 D C 0.157 176.445 176.300 -0.019 0.000 1.249 83 D CA -0.436 53.551 54.000 -0.021 0.000 0.891 83 D CB 0.890 41.683 40.800 -0.012 0.000 1.647 83 D HN 0.088 nan 8.370 nan 0.000 0.530 84 D N 2.382 122.769 120.400 -0.021 0.000 2.263 84 D HA -0.075 4.654 4.640 0.148 0.000 0.208 84 D C 1.465 177.757 176.300 -0.013 0.000 0.971 84 D CA 1.021 55.010 54.000 -0.018 0.000 0.867 84 D CB 0.168 40.957 40.800 -0.018 0.000 0.929 84 D HN 0.471 nan 8.370 nan 0.000 0.492 85 A N -0.016 122.797 122.820 -0.011 0.000 2.238 85 A HA 0.007 4.416 4.320 0.148 0.000 0.210 85 A C 1.207 178.787 177.584 -0.006 0.000 1.179 85 A CA 0.055 52.088 52.037 -0.007 0.000 0.827 85 A CB 0.120 19.117 19.000 -0.005 0.000 0.856 85 A HN -0.109 nan 8.150 nan 0.000 0.488 86 K N 1.335 121.731 120.400 -0.007 0.000 2.250 86 K HA 0.506 4.915 4.320 0.148 0.000 0.280 86 K C -0.887 175.709 176.600 -0.008 0.000 1.098 86 K CA -0.039 56.245 56.287 -0.005 0.000 0.916 86 K CB -0.235 32.264 32.500 -0.003 0.000 1.209 86 K HN 0.345 nan 8.250 nan 0.000 0.461 87 L N 5.323 126.542 121.223 -0.007 0.000 2.325 87 L HA 0.438 4.867 4.340 0.148 0.000 0.279 87 L C 0.102 176.967 176.870 -0.008 0.000 1.054 87 L CA -1.082 53.753 54.840 -0.008 0.000 0.804 87 L CB 0.956 43.012 42.059 -0.005 0.000 1.200 87 L HN 0.363 nan 8.230 nan 0.000 0.436 88 L N 3.226 124.442 121.223 -0.011 0.000 2.418 88 L HA 0.419 4.848 4.340 0.148 0.000 0.265 88 L C 0.113 176.980 176.870 -0.005 0.000 1.143 88 L CA -0.260 54.575 54.840 -0.009 0.000 0.809 88 L CB 0.894 42.943 42.059 -0.017 0.000 1.124 88 L HN 0.691 nan 8.230 nan 0.000 0.456 89 K N -0.285 120.115 120.400 -0.001 0.000 2.495 89 K HA 0.424 4.833 4.320 0.148 0.000 0.268 89 K C -1.408 175.194 176.600 0.004 0.000 1.008 89 K CA -1.053 55.235 56.287 0.001 0.000 0.882 89 K CB 1.343 33.844 32.500 0.001 0.000 1.443 89 K HN 0.240 nan 8.250 nan 0.000 0.447 90 D N 0.054 120.457 120.400 0.005 0.000 2.533 90 D HA 0.203 4.931 4.640 0.148 0.000 0.236 90 D C 1.121 177.427 176.300 0.009 0.000 1.137 90 D CA 2.736 56.741 54.000 0.008 0.000 0.867 90 D CB 0.479 41.283 40.800 0.007 0.000 1.170 90 D HN 0.839 nan 8.370 nan 0.000 0.474 91 G N 2.283 111.091 108.800 0.013 0.000 2.241 91 G HA2 -0.270 3.779 3.960 0.148 0.000 0.244 91 G HA3 -0.270 3.779 3.960 0.148 0.000 0.244 91 G C 0.063 174.970 174.900 0.012 0.000 0.998 91 G CA -0.127 44.980 45.100 0.012 0.000 0.621 91 G HN 0.568 nan 8.290 nan 0.000 0.519 92 D N 1.231 121.638 120.400 0.012 0.000 2.443 92 D HA 0.424 5.153 4.640 0.148 0.000 0.239 92 D C 1.193 177.504 176.300 0.017 0.000 1.136 92 D CA 0.618 54.624 54.000 0.010 0.000 0.879 92 D CB 0.705 41.510 40.800 0.009 0.000 1.195 92 D HN 0.824 nan 8.370 nan 0.000 0.443 93 I N -1.242 119.333 120.570 0.008 0.000 2.377 93 I HA 0.570 4.829 4.170 0.148 0.000 0.293 93 I C -0.811 175.314 176.117 0.013 0.000 0.987 93 I CA -0.873 60.432 61.300 0.009 0.000 1.185 93 I CB 1.647 39.634 38.000 -0.021 0.000 1.341 93 I HN -0.121 nan 8.210 nan 0.000 0.455 94 V N 5.501 125.447 119.914 0.054 0.000 2.588 94 V HA 0.426 4.635 4.120 0.148 0.000 0.304 94 V C -0.403 175.760 176.094 0.115 0.000 1.042 94 V CA -0.590 61.750 62.300 0.067 0.000 0.877 94 V CB 1.704 33.565 31.823 0.063 0.000 0.996 94 V HN 0.884 nan 8.190 nan 0.000 0.425 95 N N 4.415 123.143 118.700 0.048 0.000 2.400 95 N HA 0.558 5.387 4.740 0.148 0.000 0.288 95 N C -1.397 174.166 175.510 0.089 0.000 1.024 95 N CA -0.401 52.668 53.050 0.031 0.000 0.894 95 N CB 1.760 40.207 38.487 -0.066 0.000 1.173 95 N HN 0.667 nan 8.380 nan 0.000 0.487 96 I N 2.077 122.750 120.570 0.170 0.000 2.382 96 I HA 0.166 4.425 4.170 0.148 0.000 0.286 96 I C -0.593 175.588 176.117 0.107 0.000 1.002 96 I CA -0.783 60.595 61.300 0.131 0.000 1.135 96 I CB 1.715 39.799 38.000 0.141 0.000 1.288 96 I HN 0.363 nan 8.210 nan 0.000 0.448 97 D N 6.760 127.203 120.400 0.072 0.000 2.349 97 D HA 0.405 5.134 4.640 0.148 0.000 0.232 97 D C -0.990 175.348 176.300 0.064 0.000 1.071 97 D CA -0.216 53.828 54.000 0.073 0.000 0.832 97 D CB 1.919 42.772 40.800 0.088 0.000 1.086 97 D HN 0.078 nan 8.370 nan 0.000 0.504 98 V N 3.265 123.221 119.914 0.070 0.000 2.513 98 V HA 0.560 4.769 4.120 0.148 0.000 0.299 98 V C 0.156 176.274 176.094 0.040 0.000 1.035 98 V CA -0.512 61.818 62.300 0.051 0.000 0.889 98 V CB 2.067 33.926 31.823 0.059 0.000 0.988 98 V HN 0.602 nan 8.190 nan 0.000 0.440 99 T N 3.839 118.382 114.554 -0.018 0.000 2.949 99 T HA 0.532 4.971 4.350 0.148 0.000 0.300 99 T C -0.540 174.064 174.700 -0.160 0.000 0.988 99 T CA -0.447 61.590 62.100 -0.104 0.000 0.993 99 T CB 1.458 70.165 68.868 -0.268 0.000 0.984 99 T HN 0.718 nan 8.240 nan 0.000 0.442 100 V N 1.561 121.400 119.914 -0.125 0.000 2.769 100 V HA 0.790 4.998 4.120 0.148 0.000 0.312 100 V C -0.620 175.344 176.094 -0.217 0.000 1.058 100 V CA -1.089 61.128 62.300 -0.138 0.000 0.952 100 V CB 1.616 33.399 31.823 -0.067 0.000 1.019 100 V HN 0.837 nan 8.190 nan 0.000 0.445 101 I N 2.823 123.237 120.570 -0.260 0.000 2.406 101 I HA 0.682 4.941 4.170 0.148 0.000 0.290 101 I C -0.497 175.513 176.117 -0.177 0.000 0.999 101 I CA -0.569 60.517 61.300 -0.357 0.000 1.124 101 I CB 1.917 39.631 38.000 -0.477 0.000 1.289 101 I HN 0.714 nan 8.210 nan 0.000 0.441 102 K N 4.905 125.241 120.400 -0.106 0.000 2.535 102 K HA 0.294 4.703 4.320 0.148 0.000 0.250 102 K C -0.508 176.107 176.600 0.025 0.000 0.948 102 K CA -0.313 55.953 56.287 -0.035 0.000 0.796 102 K CB 0.959 33.449 32.500 -0.016 0.000 1.216 102 K HN 0.490 nan 8.250 nan 0.000 0.432 103 D N 3.644 124.058 120.400 0.022 0.000 2.772 103 D HA -0.172 4.557 4.640 0.148 0.000 0.233 103 D C 0.685 177.063 176.300 0.130 0.000 1.143 103 D CA 2.506 56.548 54.000 0.071 0.000 0.700 103 D CB -1.091 39.762 40.800 0.089 0.000 1.076 103 D HN 1.045 nan 8.370 nan 0.000 0.430 104 G N -1.830 106.969 108.800 -0.002 0.000 2.212 104 G HA2 -0.310 3.738 3.960 0.148 0.000 0.266 104 G HA3 -0.310 3.738 3.960 0.148 0.000 0.266 104 G C 0.299 175.001 174.900 -0.331 0.000 0.978 104 G CA 0.413 45.428 45.100 -0.143 0.000 0.632 104 G HN 0.473 nan 8.290 nan 0.000 0.537 105 F N 0.246 120.142 119.950 -0.091 0.000 2.538 105 F HA 0.735 5.350 4.527 0.146 0.000 0.325 105 F C 0.681 176.401 175.800 -0.133 0.000 1.066 105 F CA -1.017 56.960 58.000 -0.038 0.000 0.946 105 F CB 1.428 40.431 39.000 0.005 0.000 1.199 105 F HN 0.049 nan 8.300 nan 0.000 0.473 106 H N -0.181 118.942 119.070 0.089 0.000 2.482 106 H HA 0.625 5.329 4.556 0.247 0.000 0.344 106 H C 0.144 175.481 175.328 0.015 0.000 1.151 106 H CA -0.764 55.264 56.048 -0.033 0.000 1.300 106 H CB 1.310 30.993 29.762 -0.133 0.000 1.494 106 H HN 0.729 nan 8.280 nan 0.000 0.542 107 G N 1.164 110.015 108.800 0.084 0.000 2.702 107 G HA2 0.363 4.412 3.960 0.148 0.000 0.295 107 G HA3 0.363 4.412 3.960 0.148 0.000 0.295 107 G C -1.363 173.573 174.900 0.060 0.000 1.446 107 G CA -0.462 44.680 45.100 0.070 0.000 0.983 107 G HN 0.569 nan 8.290 nan 0.000 0.520 108 D N 0.817 121.276 120.400 0.098 0.000 2.492 108 D HA 0.701 5.430 4.640 0.148 0.000 0.248 108 D C -0.547 175.830 176.300 0.129 0.000 1.101 108 D CA -0.141 53.937 54.000 0.129 0.000 0.840 108 D CB 2.206 43.140 40.800 0.223 0.000 1.209 108 D HN 0.359 nan 8.370 nan 0.000 0.524 109 T N 0.893 115.515 114.554 0.113 0.000 2.885 109 T HA 0.655 5.094 4.350 0.148 0.000 0.322 109 T C -1.672 173.061 174.700 0.055 0.000 1.387 109 T CA -0.410 61.740 62.100 0.083 0.000 1.041 109 T CB 0.930 69.862 68.868 0.107 0.000 1.287 109 T HN 0.403 nan 8.240 nan 0.000 0.491 110 S N 2.188 117.885 115.700 -0.004 0.000 2.570 110 S HA 0.888 5.446 4.470 0.148 0.000 0.270 110 S C -1.487 173.037 174.600 -0.127 0.000 1.149 110 S CA -0.858 57.328 58.200 -0.023 0.000 0.837 110 S CB 2.055 65.249 63.200 -0.011 0.000 1.124 110 S HN 1.148 nan 8.310 nan 0.000 0.465 111 K N 0.294 120.568 120.400 -0.209 0.000 2.555 111 K HA 0.630 5.039 4.320 0.148 0.000 0.279 111 K C -1.269 174.931 176.600 -0.667 0.000 0.986 111 K CA -1.112 54.873 56.287 -0.503 0.000 0.880 111 K CB 1.285 33.580 32.500 -0.341 0.000 1.474 111 K HN 0.494 nan 8.250 nan 0.000 0.433 112 M N 1.511 120.521 119.600 -0.982 0.000 2.367 112 M HA 0.470 5.039 4.480 0.148 0.000 0.339 112 M C -1.126 174.854 176.300 -0.534 0.000 1.177 112 M CA -0.406 54.548 55.300 -0.577 0.000 1.068 112 M CB 0.292 32.580 32.600 -0.521 0.000 1.602 112 M HN 0.606 nan 8.290 nan 0.000 0.457 113 F N 1.923 121.816 119.950 -0.095 0.000 2.556 113 F HA 0.592 5.206 4.527 0.145 0.000 0.314 113 F C -0.182 175.600 175.800 -0.030 0.000 1.106 113 F CA -0.623 57.355 58.000 -0.036 0.000 0.911 113 F CB 1.393 40.377 39.000 -0.027 0.000 1.190 113 F HN 0.347 nan 8.300 nan 0.000 0.448 114 I N 3.518 124.181 120.570 0.155 0.000 2.354 114 I HA 0.392 4.650 4.170 0.148 0.000 0.292 114 I C -0.713 175.456 176.117 0.087 0.000 0.989 114 I CA -1.061 60.293 61.300 0.090 0.000 1.188 114 I CB 1.668 39.699 38.000 0.053 0.000 1.342 114 I HN 0.218 nan 8.210 nan 0.000 0.457 115 V N 6.298 126.249 119.914 0.060 0.000 2.530 115 V HA 0.473 4.682 4.120 0.148 0.000 0.282 115 V C 1.103 177.214 176.094 0.028 0.000 1.048 115 V CA 0.350 62.673 62.300 0.040 0.000 0.997 115 V CB 0.359 32.195 31.823 0.022 0.000 0.987 115 V HN 1.114 nan 8.190 nan 0.000 0.477 116 G N 4.450 113.264 108.800 0.023 0.000 2.614 116 G HA2 -0.339 3.709 3.960 0.148 0.000 0.303 116 G HA3 -0.339 3.709 3.960 0.148 0.000 0.303 116 G C 0.259 175.171 174.900 0.019 0.000 1.270 116 G CA 0.634 45.744 45.100 0.017 0.000 0.988 116 G HN 0.934 nan 8.290 nan 0.000 0.551 117 K N 2.105 122.514 120.400 0.015 0.000 2.378 117 K HA 0.386 4.795 4.320 0.148 0.000 0.288 117 K C -2.138 174.473 176.600 0.018 0.000 1.057 117 K CA -0.981 55.315 56.287 0.015 0.000 0.971 117 K CB 0.443 32.950 32.500 0.012 0.000 0.975 117 K HN 0.192 nan 8.250 nan 0.000 0.475 118 P HA 0.045 nan 4.420 nan 0.000 0.274 118 P C -0.959 176.353 177.300 0.019 0.000 1.231 118 P CA -0.408 62.705 63.100 0.022 0.000 0.790 118 P CB 0.975 32.690 31.700 0.025 0.000 0.951 119 T N -0.755 113.810 114.554 0.019 0.000 2.867 119 T HA 0.292 4.730 4.350 0.148 0.000 0.282 119 T C 1.422 176.136 174.700 0.025 0.000 1.000 119 T CA -0.694 61.417 62.100 0.019 0.000 1.042 119 T CB 0.292 69.170 68.868 0.016 0.000 0.973 119 T HN 0.058 nan 8.240 nan 0.000 0.465 120 I N 1.679 122.265 120.570 0.027 0.000 2.151 120 I HA -0.147 4.111 4.170 0.148 0.000 0.243 120 I C 2.316 178.462 176.117 0.049 0.000 1.080 120 I CA 1.677 62.998 61.300 0.035 0.000 1.339 120 I CB -1.315 36.704 38.000 0.032 0.000 1.039 120 I HN 0.678 nan 8.210 nan 0.000 0.409 121 M N 1.365 120.997 119.600 0.053 0.000 2.254 121 M HA 0.007 4.576 4.480 0.148 0.000 0.265 121 M C 2.093 178.422 176.300 0.049 0.000 1.066 121 M CA 1.711 57.058 55.300 0.079 0.000 1.123 121 M CB -1.179 31.468 32.600 0.079 0.000 1.388 121 M HN 0.156 nan 8.290 nan 0.000 0.425 122 G N -0.433 108.379 108.800 0.022 0.000 2.421 122 G HA2 -0.207 3.842 3.960 0.148 0.000 0.216 122 G HA3 -0.207 3.842 3.960 0.148 0.000 0.216 122 G C 1.469 176.372 174.900 0.006 0.000 1.171 122 G CA 0.905 46.003 45.100 -0.003 0.000 0.775 122 G HN 0.587 nan 8.290 nan 0.000 0.543 123 E N -0.197 120.020 120.200 0.027 0.000 2.077 123 E HA -0.112 4.327 4.350 0.148 0.000 0.193 123 E C 2.515 179.147 176.600 0.053 0.000 0.989 123 E CA 0.659 57.081 56.400 0.036 0.000 0.800 123 E CB -0.115 29.607 29.700 0.037 0.000 0.746 123 E HN 0.389 nan 8.360 nan 0.000 0.452 124 R N 0.875 121.422 120.500 0.080 0.000 2.073 124 R HA -0.177 4.252 4.340 0.148 0.000 0.234 124 R C 2.468 178.867 176.300 0.165 0.000 1.134 124 R CA 1.113 57.298 56.100 0.142 0.000 0.952 124 R CB -0.294 30.126 30.300 0.200 0.000 0.850 124 R HN 0.130 nan 8.270 nan 0.000 0.433 125 L N 0.749 121.989 121.223 0.028 0.000 2.012 125 L HA -0.208 4.220 4.340 0.148 0.000 0.210 125 L C 2.172 178.977 176.870 -0.108 0.000 1.073 125 L CA 1.795 56.457 54.840 -0.296 0.000 0.748 125 L CB -0.699 41.078 42.059 -0.470 0.000 0.891 125 L HN 0.330 nan 8.230 nan 0.000 0.431 126 C N -0.620 118.674 119.300 -0.011 0.000 2.446 126 C HA -0.113 4.435 4.460 0.148 0.000 0.277 126 C C 2.877 177.939 174.990 0.120 0.000 1.275 126 C CA 1.006 60.090 59.018 0.110 0.000 1.727 126 C CB -1.067 26.737 27.740 0.107 0.000 2.010 126 C HN 0.590 nan 8.230 nan 0.000 0.486 127 R N 0.834 121.368 120.500 0.057 0.000 2.073 127 R HA -0.102 4.327 4.340 0.148 0.000 0.234 127 R C 2.001 178.318 176.300 0.028 0.000 1.134 127 R CA 1.612 57.715 56.100 0.006 0.000 0.952 127 R CB -0.213 30.110 30.300 0.038 0.000 0.850 127 R HN 0.339 nan 8.270 nan 0.000 0.433 128 I N 0.747 121.399 120.570 0.137 0.000 2.315 128 I HA -0.191 4.068 4.170 0.148 0.000 0.248 128 I C 2.058 178.315 176.117 0.234 0.000 1.117 128 I CA 1.453 62.899 61.300 0.244 0.000 1.404 128 I CB -1.344 36.852 38.000 0.327 0.000 1.071 128 I HN 0.251 nan 8.210 nan 0.000 0.419 129 T N 0.295 114.922 114.554 0.122 0.000 2.746 129 T HA -0.242 4.197 4.350 0.148 0.000 0.267 129 T C 1.871 176.563 174.700 -0.014 0.000 1.039 129 T CA 1.461 63.628 62.100 0.111 0.000 1.142 129 T CB -0.199 68.756 68.868 0.145 0.000 0.866 129 T HN 0.388 nan 8.240 nan 0.000 0.444 130 Q N 0.307 119.910 119.800 -0.329 0.000 2.119 130 Q HA -0.145 4.283 4.340 0.148 0.000 0.201 130 Q C 2.109 177.718 176.000 -0.652 0.000 0.972 130 Q CA 1.073 56.340 55.803 -0.893 0.000 0.847 130 Q CB 0.062 27.899 28.738 -1.502 0.000 0.903 130 Q HN 0.332 nan 8.270 nan 0.000 0.433 131 E N 0.274 120.261 120.200 -0.355 0.000 2.150 131 E HA -0.139 4.300 4.350 0.148 0.000 0.193 131 E C 2.092 178.569 176.600 -0.206 0.000 0.985 131 E CA 1.326 57.578 56.400 -0.247 0.000 0.814 131 E CB -0.197 29.477 29.700 -0.044 0.000 0.752 131 E HN 0.467 nan 8.360 nan 0.000 0.466 132 S N 0.749 116.463 115.700 0.024 0.000 2.402 132 S HA -0.134 4.425 4.470 0.148 0.000 0.229 132 S C 2.042 176.670 174.600 0.047 0.000 1.021 132 S CA 0.952 59.211 58.200 0.097 0.000 0.974 132 S CB -0.319 63.078 63.200 0.329 0.000 0.800 132 S HN 0.202 nan 8.310 nan 0.000 0.484 133 L N 0.457 121.699 121.223 0.030 0.000 2.027 133 L HA 0.097 4.526 4.340 0.148 0.000 0.206 133 L C 2.262 179.265 176.870 0.222 0.000 1.074 133 L CA 1.694 56.604 54.840 0.117 0.000 0.745 133 L CB -1.217 40.903 42.059 0.102 0.000 0.898 133 L HN 0.213 nan 8.230 nan 0.000 0.433 134 Y N -0.116 120.154 120.300 -0.050 0.000 2.165 134 Y HA -0.234 4.402 4.550 0.145 0.000 0.286 134 Y C 2.634 178.489 175.900 -0.075 0.000 1.155 134 Y CA 1.385 59.448 58.100 -0.061 0.000 1.164 134 Y CB -1.024 37.376 38.460 -0.099 0.000 0.978 134 Y HN 0.277 nan 8.280 nan 0.000 0.513 135 L N -0.334 120.906 121.223 0.029 0.000 2.042 135 L HA -0.209 4.220 4.340 0.148 0.000 0.210 135 L C 2.407 179.290 176.870 0.022 0.000 1.076 135 L CA 1.717 56.520 54.840 -0.061 0.000 0.749 135 L CB -0.489 41.422 42.059 -0.246 0.000 0.893 135 L HN 0.157 nan 8.230 nan 0.000 0.432 136 A N 0.062 122.925 122.820 0.071 0.000 1.898 136 A HA -0.166 4.243 4.320 0.148 0.000 0.216 136 A C 2.167 179.821 177.584 0.117 0.000 1.181 136 A CA 1.717 53.823 52.037 0.115 0.000 0.620 136 A CB -0.850 18.251 19.000 0.169 0.000 0.819 136 A HN 0.514 nan 8.150 nan 0.000 0.442 137 L N -1.083 120.207 121.223 0.111 0.000 2.083 137 L HA -0.177 4.252 4.340 0.148 0.000 0.209 137 L C 2.736 179.639 176.870 0.056 0.000 1.083 137 L CA 1.351 56.233 54.840 0.070 0.000 0.752 137 L CB -0.441 41.636 42.059 0.030 0.000 0.899 137 L HN 0.341 nan 8.230 nan 0.000 0.433 138 R N -0.600 119.929 120.500 0.047 0.000 2.235 138 R HA -0.035 4.394 4.340 0.148 0.000 0.213 138 R C 2.081 178.496 176.300 0.193 0.000 1.059 138 R CA 0.865 57.004 56.100 0.065 0.000 0.997 138 R CB -0.073 30.225 30.300 -0.004 0.000 0.884 138 R HN 0.425 nan 8.270 nan 0.000 0.462 139 M N 0.069 119.752 119.600 0.138 0.000 2.476 139 M HA 0.032 4.601 4.480 0.148 0.000 0.262 139 M C 0.337 176.661 176.300 0.040 0.000 1.111 139 M CA 0.334 55.705 55.300 0.119 0.000 1.127 139 M CB 0.599 33.247 32.600 0.080 0.000 1.376 139 M HN -0.200 nan 8.290 nan 0.000 0.465 140 V N 4.065 124.018 119.914 0.064 0.000 2.493 140 V HA -0.011 4.198 4.120 0.148 0.000 0.292 140 V C 0.062 176.105 176.094 -0.085 0.000 1.016 140 V CA 0.566 62.889 62.300 0.038 0.000 1.097 140 V CB -1.013 30.858 31.823 0.080 0.000 0.947 140 V HN 0.422 nan 8.190 nan 0.000 0.479 141 K N 4.371 124.708 120.400 -0.106 0.000 2.660 141 K HA 0.481 4.890 4.320 0.148 0.000 0.285 141 K C -3.444 173.106 176.600 -0.082 0.000 0.997 141 K CA -1.892 54.294 56.287 -0.167 0.000 0.861 141 K CB 1.453 33.697 32.500 -0.426 0.000 1.469 141 K HN 0.191 nan 8.250 nan 0.000 0.395 142 P HA 0.057 nan 4.420 nan 0.000 0.265 142 P C 0.583 177.861 177.300 -0.037 0.000 1.193 142 P CA 1.788 64.872 63.100 -0.027 0.000 0.765 142 P CB 0.747 32.435 31.700 -0.020 0.000 0.823 143 G N 2.566 111.353 108.800 -0.022 0.000 2.308 143 G HA2 -0.190 3.859 3.960 0.148 0.000 0.221 143 G HA3 -0.190 3.859 3.960 0.148 0.000 0.221 143 G C 0.171 175.057 174.900 -0.024 0.000 1.032 143 G CA -0.491 44.595 45.100 -0.023 0.000 0.623 143 G HN 0.446 nan 8.290 nan 0.000 0.506 144 I N 1.916 122.468 120.570 -0.029 0.000 2.634 144 I HA 0.238 4.497 4.170 0.148 0.000 0.284 144 I C 0.482 176.587 176.117 -0.020 0.000 1.124 144 I CA -0.599 60.688 61.300 -0.022 0.000 1.417 144 I CB 0.837 38.824 38.000 -0.021 0.000 1.396 144 I HN 0.257 nan 8.210 nan 0.000 0.571 145 N N 4.710 123.395 118.700 -0.024 0.000 2.473 145 N HA 0.224 5.052 4.740 0.148 0.000 0.291 145 N C 0.914 176.391 175.510 -0.055 0.000 1.083 145 N CA -0.447 52.578 53.050 -0.040 0.000 0.951 145 N CB 1.668 40.132 38.487 -0.037 0.000 1.164 145 N HN 0.483 nan 8.380 nan 0.000 0.480 146 L N 2.423 123.589 121.223 -0.095 0.000 2.127 146 L HA -0.135 4.294 4.340 0.148 0.000 0.211 146 L C 2.521 179.326 176.870 -0.108 0.000 1.089 146 L CA 1.030 55.791 54.840 -0.132 0.000 0.757 146 L CB -0.198 41.733 42.059 -0.214 0.000 0.899 146 L HN 0.612 nan 8.230 nan 0.000 0.434 147 R N 0.467 120.910 120.500 -0.096 0.000 2.096 147 R HA -0.194 4.235 4.340 0.148 0.000 0.235 147 R C 2.054 178.324 176.300 -0.050 0.000 1.127 147 R CA 1.574 57.620 56.100 -0.090 0.000 0.968 147 R CB -0.029 30.227 30.300 -0.074 0.000 0.861 147 R HN 0.426 nan 8.270 nan 0.000 0.440 148 E N 0.126 120.309 120.200 -0.028 0.000 2.106 148 E HA -0.177 4.262 4.350 0.148 0.000 0.192 148 E C 2.024 178.635 176.600 0.018 0.000 0.984 148 E CA 1.363 57.763 56.400 -0.001 0.000 0.806 148 E CB -0.058 29.644 29.700 0.002 0.000 0.750 148 E HN 0.423 nan 8.360 nan 0.000 0.458 149 I N 0.802 121.379 120.570 0.013 0.000 2.202 149 I HA -0.173 4.086 4.170 0.148 0.000 0.242 149 I C 2.579 178.733 176.117 0.062 0.000 1.091 149 I CA 1.185 62.513 61.300 0.047 0.000 1.368 149 I CB -0.568 37.464 38.000 0.053 0.000 1.058 149 I HN 0.165 nan 8.210 nan 0.000 0.410 150 G N 0.520 109.328 108.800 0.012 0.000 2.418 150 G HA2 -0.242 3.806 3.960 0.148 0.000 0.217 150 G HA3 -0.242 3.806 3.960 0.148 0.000 0.217 150 G C 1.855 176.800 174.900 0.075 0.000 1.158 150 G CA 0.850 45.962 45.100 0.020 0.000 0.771 150 G HN 0.492 nan 8.290 nan 0.000 0.545 151 A N 1.104 123.953 122.820 0.048 0.000 1.902 151 A HA 0.295 4.704 4.320 0.148 0.000 0.217 151 A C 2.802 180.450 177.584 0.107 0.000 1.181 151 A CA 2.183 54.266 52.037 0.077 0.000 0.623 151 A CB -0.716 18.313 19.000 0.049 0.000 0.818 151 A HN 0.758 nan 8.150 nan 0.000 0.443 152 A N -0.101 122.780 122.820 0.101 0.000 1.930 152 A HA -0.039 4.370 4.320 0.148 0.000 0.217 152 A C 2.110 179.797 177.584 0.172 0.000 1.175 152 A CA 1.429 53.537 52.037 0.118 0.000 0.627 152 A CB -0.558 18.496 19.000 0.089 0.000 0.815 152 A HN 0.494 nan 8.150 nan 0.000 0.443 153 I N -0.640 120.039 120.570 0.182 0.000 2.179 153 I HA -0.304 3.954 4.170 0.148 0.000 0.242 153 I C 2.828 179.103 176.117 0.264 0.000 1.088 153 I CA 1.856 63.299 61.300 0.239 0.000 1.357 153 I CB -0.379 37.772 38.000 0.250 0.000 1.051 153 I HN 0.552 nan 8.210 nan 0.000 0.409 154 Q N 1.211 121.147 119.800 0.227 0.000 2.050 154 Q HA -0.233 4.196 4.340 0.148 0.000 0.202 154 Q C 2.232 178.330 176.000 0.164 0.000 0.980 154 Q CA 1.469 57.394 55.803 0.204 0.000 0.840 154 Q CB 0.098 28.964 28.738 0.213 0.000 0.898 154 Q HN 0.252 nan 8.270 nan 0.000 0.424 155 K N 0.172 120.669 120.400 0.161 0.000 2.032 155 K HA -0.180 4.228 4.320 0.148 0.000 0.209 155 K C 1.919 178.609 176.600 0.149 0.000 1.048 155 K CA 1.363 57.730 56.287 0.134 0.000 0.927 155 K CB -0.691 31.887 32.500 0.130 0.000 0.712 155 K HN 0.286 nan 8.250 nan 0.000 0.441 156 F N 1.721 121.709 119.950 0.064 0.000 2.075 156 F HA -0.200 4.415 4.527 0.147 0.000 0.297 156 F C 2.154 177.992 175.800 0.062 0.000 1.113 156 F CA 1.063 59.096 58.000 0.056 0.000 1.218 156 F CB -0.491 38.547 39.000 0.064 0.000 0.984 156 F HN -0.267 nan 8.300 nan 0.000 0.472 157 V N 0.845 120.775 119.914 0.028 0.000 2.287 157 V HA -0.326 3.883 4.120 0.148 0.000 0.248 157 V C 2.280 178.324 176.094 -0.083 0.000 1.053 157 V CA 2.470 64.750 62.300 -0.033 0.000 1.027 157 V CB -0.771 31.142 31.823 0.148 0.000 0.646 157 V HN 0.393 nan 8.190 nan 0.000 0.447 158 E N 0.155 120.338 120.200 -0.029 0.000 2.152 158 E HA -0.111 4.328 4.350 0.148 0.000 0.192 158 E C 2.252 178.781 176.600 -0.118 0.000 0.983 158 E CA 1.095 57.468 56.400 -0.044 0.000 0.818 158 E CB -0.297 29.406 29.700 0.006 0.000 0.758 158 E HN 0.605 nan 8.360 nan 0.000 0.467 159 A N 1.427 124.163 122.820 -0.140 0.000 2.067 159 A HA -0.133 4.276 4.320 0.148 0.000 0.219 159 A C 1.672 179.099 177.584 -0.261 0.000 1.158 159 A CA 0.977 52.921 52.037 -0.155 0.000 0.661 159 A CB 0.012 18.954 19.000 -0.098 0.000 0.801 159 A HN 0.000 nan 8.150 nan 0.000 0.452 160 E N -1.012 118.945 120.200 -0.405 0.000 2.444 160 E HA 0.243 4.682 4.350 0.148 0.000 0.191 160 E C 1.043 177.253 176.600 -0.649 0.000 1.041 160 E CA 0.503 56.605 56.400 -0.497 0.000 0.883 160 E CB -0.218 29.109 29.700 -0.623 0.000 1.024 160 E HN 0.724 nan 8.360 nan 0.000 0.470 161 G N 0.784 109.292 108.800 -0.486 0.000 2.143 161 G HA2 -0.273 3.776 3.960 0.148 0.000 0.249 161 G HA3 -0.273 3.776 3.960 0.148 0.000 0.249 161 G C -0.000 174.599 174.900 -0.502 0.000 0.981 161 G CA 0.195 44.988 45.100 -0.511 0.000 0.665 161 G HN 0.168 nan 8.290 nan 0.000 0.528 162 F N 0.605 120.508 119.950 -0.077 0.000 2.712 162 F HA 0.859 5.475 4.527 0.149 0.000 0.367 162 F C 0.774 176.554 175.800 -0.033 0.000 1.132 162 F CA -1.003 56.968 58.000 -0.050 0.000 1.066 162 F CB 1.440 40.410 39.000 -0.049 0.000 1.416 162 F HN 0.370 nan 8.300 nan 0.000 0.515 163 S N -0.457 115.374 115.700 0.218 0.000 2.599 163 S HA 0.854 5.413 4.470 0.148 0.000 0.294 163 S C -1.464 173.191 174.600 0.092 0.000 1.094 163 S CA -0.761 57.505 58.200 0.110 0.000 0.931 163 S CB 1.651 64.892 63.200 0.068 0.000 1.093 163 S HN 0.342 nan 8.310 nan 0.000 0.488 164 V N 2.043 122.004 119.914 0.079 0.000 2.435 164 V HA 0.397 4.605 4.120 0.148 0.000 0.290 164 V C -0.065 176.065 176.094 0.060 0.000 1.030 164 V CA -0.822 61.536 62.300 0.096 0.000 0.881 164 V CB 1.564 33.485 31.823 0.163 0.000 0.983 164 V HN 0.836 nan 8.190 nan 0.000 0.445 165 V N 6.728 126.692 119.914 0.083 0.000 2.572 165 V HA 0.186 4.395 4.120 0.148 0.000 0.291 165 V C 1.374 177.535 176.094 0.111 0.000 1.039 165 V CA -0.070 62.279 62.300 0.081 0.000 1.055 165 V CB 0.892 32.778 31.823 0.105 0.000 0.969 165 V HN 0.835 nan 8.190 nan 0.000 0.482 166 R N 2.940 123.443 120.500 0.005 0.000 2.175 166 R HA 0.057 4.485 4.340 0.148 0.000 0.202 166 R C 1.702 178.064 176.300 0.103 0.000 1.018 166 R CA 0.391 56.449 56.100 -0.070 0.000 1.029 166 R CB 0.024 30.094 30.300 -0.383 0.000 0.959 166 R HN 0.693 nan 8.270 nan 0.000 0.480 167 E N -0.101 120.150 120.200 0.085 0.000 2.265 167 E HA -0.065 4.373 4.350 0.148 0.000 0.196 167 E C -0.291 176.202 176.600 -0.178 0.000 0.996 167 E CA 0.973 57.365 56.400 -0.014 0.000 0.832 167 E CB -0.053 29.646 29.700 -0.003 0.000 0.756 167 E HN 0.217 nan 8.360 nan 0.000 0.491 168 Y N -1.165 119.198 120.300 0.105 0.000 2.524 168 Y HA 0.477 5.109 4.550 0.137 0.000 0.344 168 Y C 0.169 176.195 175.900 0.210 0.000 1.012 168 Y CA -1.439 56.740 58.100 0.132 0.000 1.068 168 Y CB 1.523 40.035 38.460 0.087 0.000 1.249 168 Y HN 0.011 nan 8.280 nan 0.000 0.468 169 C N -1.070 118.430 119.300 0.335 0.000 3.340 169 C HA 0.969 5.518 4.460 0.148 0.000 0.333 169 C C 0.549 175.738 174.990 0.330 0.000 1.464 169 C CA -0.787 58.364 59.018 0.222 0.000 1.337 169 C CB 1.110 28.858 27.740 0.014 0.000 1.740 169 C HN 1.087 nan 8.230 nan 0.000 0.450 170 G N -0.268 108.620 108.800 0.148 0.000 2.588 170 G HA2 0.628 4.677 3.960 0.148 0.000 0.278 170 G HA3 0.628 4.677 3.960 0.148 0.000 0.278 170 G C -0.739 174.302 174.900 0.236 0.000 1.307 170 G CA 0.311 45.550 45.100 0.231 0.000 1.016 170 G HN 1.622 nan 8.290 nan 0.000 0.503 171 H N -4.074 115.117 119.070 0.201 0.000 3.024 171 H HA 0.549 5.231 4.556 0.211 0.000 0.324 171 H C 0.108 175.558 175.328 0.204 0.000 1.347 171 H CA -0.663 55.482 56.048 0.162 0.000 1.182 171 H CB 0.429 30.316 29.762 0.208 0.000 1.889 171 H HN 0.842 nan 8.280 nan 0.000 0.528 172 G N 0.379 109.337 108.800 0.264 0.000 2.594 172 G HA2 0.430 4.479 3.960 0.148 0.000 0.243 172 G HA3 0.430 4.479 3.960 0.148 0.000 0.243 172 G C -0.630 174.435 174.900 0.276 0.000 1.229 172 G CA -0.140 45.113 45.100 0.254 0.000 0.843 172 G HN 0.877 nan 8.290 nan 0.000 0.578 173 I N -0.158 120.539 120.570 0.211 0.000 2.908 173 I HA 0.655 4.914 4.170 0.148 0.000 0.300 173 I C 0.329 176.555 176.117 0.181 0.000 1.385 173 I CA 0.039 61.444 61.300 0.176 0.000 1.004 173 I CB 1.907 40.006 38.000 0.165 0.000 1.309 173 I HN 0.949 nan 8.210 nan 0.000 0.449 174 G N 4.934 113.842 108.800 0.180 0.000 2.667 174 G HA2 0.123 4.172 3.960 0.148 0.000 0.081 174 G HA3 0.123 4.172 3.960 0.148 0.000 0.081 174 G C 0.118 175.102 174.900 0.140 0.000 1.105 174 G CA -0.413 44.876 45.100 0.315 0.000 1.326 174 G HN 0.512 nan 8.290 nan 0.000 0.603 175 R N 0.650 121.032 120.500 -0.197 0.000 2.235 175 R HA 0.167 4.596 4.340 0.148 0.000 0.213 175 R C 1.204 177.514 176.300 0.017 0.000 1.059 175 R CA 0.770 56.650 56.100 -0.366 0.000 0.997 175 R CB -0.016 30.015 30.300 -0.449 0.000 0.884 175 R HN 0.380 nan 8.270 nan 0.000 0.462 176 G N -0.605 108.187 108.800 -0.013 0.000 2.388 176 G HA2 0.201 4.250 3.960 0.148 0.000 0.330 176 G HA3 0.201 4.250 3.960 0.148 0.000 0.330 176 G C -0.123 174.533 174.900 -0.407 0.000 1.142 176 G CA -0.658 44.399 45.100 -0.071 0.000 0.908 176 G HN -0.071 nan 8.290 nan 0.000 0.473 177 F N 1.298 120.751 119.950 -0.827 0.000 2.046 177 F HA 0.008 4.608 4.527 0.122 0.000 0.297 177 F C 0.861 176.189 175.800 -0.787 0.000 1.123 177 F CA 0.903 58.255 58.000 -1.080 0.000 1.199 177 F CB -0.326 38.216 39.000 -0.763 0.000 0.972 177 F HN 0.426 nan 8.300 nan 0.000 0.474 178 H N -0.071 118.922 119.070 -0.128 0.000 2.646 178 H HA 0.474 4.985 4.556 -0.075 0.000 0.328 178 H C -0.601 174.737 175.328 0.017 0.000 0.998 178 H CA -0.709 55.245 56.048 -0.155 0.000 1.225 178 H CB 0.953 30.489 29.762 -0.377 0.000 1.457 178 H HN 0.162 nan 8.280 nan 0.000 0.505 179 E N 1.469 121.783 120.200 0.191 0.000 2.393 179 E HA 0.277 4.716 4.350 0.148 0.000 0.265 179 E C -0.365 176.322 176.600 0.145 0.000 0.941 179 E CA -1.270 55.216 56.400 0.143 0.000 0.801 179 E CB 1.771 31.545 29.700 0.124 0.000 1.313 179 E HN 0.436 nan 8.360 nan 0.000 0.435 180 E N 2.135 122.394 120.200 0.098 0.000 2.404 180 E HA 0.162 4.601 4.350 0.148 0.000 0.261 180 E C -1.986 174.654 176.600 0.067 0.000 1.074 180 E CA -1.257 55.183 56.400 0.066 0.000 0.917 180 E CB 0.308 30.032 29.700 0.040 0.000 0.965 180 E HN 0.300 nan 8.360 nan 0.000 0.433 181 P HA 0.223 nan 4.420 nan 0.000 0.289 181 P C -0.860 176.422 177.300 -0.030 0.000 1.300 181 P CA -0.687 62.394 63.100 -0.032 0.000 0.828 181 P CB 1.062 32.701 31.700 -0.100 0.000 1.235 182 Q N -0.519 119.251 119.800 -0.050 0.000 2.293 182 Q HA 0.374 4.802 4.340 0.148 0.000 0.251 182 Q C -0.629 175.289 176.000 -0.136 0.000 0.930 182 Q CA -0.516 55.262 55.803 -0.042 0.000 0.893 182 Q CB 1.067 29.776 28.738 -0.048 0.000 1.215 182 Q HN 0.139 nan 8.270 nan 0.000 0.425 183 V N 4.910 124.742 119.914 -0.137 0.000 2.235 183 V HA 0.216 4.424 4.120 0.148 0.000 0.266 183 V C -0.054 175.818 176.094 -0.369 0.000 1.055 183 V CA -0.374 61.780 62.300 -0.243 0.000 0.844 183 V CB 0.050 31.767 31.823 -0.177 0.000 1.097 183 V HN 0.648 nan 8.190 nan 0.000 0.453 184 L N 2.983 123.999 121.223 -0.345 0.000 2.461 184 L HA 0.287 4.716 4.340 0.148 0.000 0.272 184 L C 0.845 177.476 176.870 -0.399 0.000 1.197 184 L CA -0.067 54.535 54.840 -0.395 0.000 0.836 184 L CB 0.272 42.019 42.059 -0.520 0.000 1.105 184 L HN 0.654 nan 8.230 nan 0.000 0.477 185 H N 1.106 120.254 119.070 0.130 0.000 2.524 185 H HA 0.217 4.860 4.556 0.145 0.000 0.299 185 H C -0.954 174.525 175.328 0.253 0.000 1.074 185 H CA -0.253 55.901 56.048 0.176 0.000 1.115 185 H CB -0.099 29.788 29.762 0.208 0.000 1.522 185 H HN 0.504 nan 8.280 nan 0.000 0.543 186 Y N -3.375 116.988 120.300 0.106 0.000 2.670 186 Y HA 0.350 4.988 4.550 0.146 0.000 0.334 186 Y C -1.303 174.626 175.900 0.047 0.000 1.185 186 Y CA -1.803 56.350 58.100 0.088 0.000 1.053 186 Y CB 1.051 39.561 38.460 0.084 0.000 1.298 186 Y HN -0.187 nan 8.280 nan 0.000 0.459 187 D N 1.842 122.311 120.400 0.114 0.000 2.325 187 D HA 0.263 4.992 4.640 0.148 0.000 0.251 187 D C -1.026 175.258 176.300 -0.027 0.000 1.196 187 D CA 0.613 54.610 54.000 -0.005 0.000 0.866 187 D CB 1.321 42.162 40.800 0.069 0.000 1.101 187 D HN 0.632 nan 8.370 nan 0.000 0.476 188 S N 3.443 119.023 115.700 -0.201 0.000 2.521 188 S HA 0.334 4.892 4.470 0.148 0.000 0.295 188 S C 1.014 175.572 174.600 -0.070 0.000 1.098 188 S CA -0.739 57.387 58.200 -0.123 0.000 0.999 188 S CB 1.224 64.240 63.200 -0.306 0.000 1.034 188 S HN 0.473 nan 8.310 nan 0.000 0.483 189 R N 2.076 122.569 120.500 -0.011 0.000 2.237 189 R HA -0.019 4.410 4.340 0.148 0.000 0.219 189 R C 1.369 177.652 176.300 -0.028 0.000 1.080 189 R CA 1.350 57.442 56.100 -0.013 0.000 0.995 189 R CB -0.019 30.285 30.300 0.006 0.000 0.875 189 R HN 0.717 nan 8.270 nan 0.000 0.462 190 E N -0.135 120.043 120.200 -0.038 0.000 2.274 190 E HA -0.040 4.399 4.350 0.148 0.000 0.194 190 E C -0.027 176.534 176.600 -0.066 0.000 0.996 190 E CA 0.650 57.024 56.400 -0.043 0.000 0.840 190 E CB 0.232 29.908 29.700 -0.039 0.000 0.772 190 E HN 0.135 nan 8.360 nan 0.000 0.491 191 T N 1.809 116.307 114.554 -0.094 0.000 2.749 191 T HA 0.229 4.668 4.350 0.148 0.000 0.295 191 T C -0.120 174.531 174.700 -0.082 0.000 0.936 191 T CA -0.381 61.654 62.100 -0.108 0.000 1.060 191 T CB 0.502 69.275 68.868 -0.158 0.000 0.904 191 T HN -0.049 nan 8.240 nan 0.000 0.500 192 N N 3.133 121.788 118.700 -0.074 0.000 2.839 192 N HA 0.243 5.072 4.740 0.148 0.000 0.230 192 N C -1.812 173.662 175.510 -0.060 0.000 1.388 192 N CA -0.285 52.730 53.050 -0.058 0.000 0.747 192 N CB 0.795 39.257 38.487 -0.042 0.000 1.411 192 N HN 0.317 nan 8.380 nan 0.000 0.556 193 V N 2.176 122.046 119.914 -0.073 0.000 2.482 193 V HA 0.418 4.627 4.120 0.148 0.000 0.295 193 V C -0.048 176.007 176.094 -0.065 0.000 1.026 193 V CA -0.829 61.427 62.300 -0.074 0.000 0.856 193 V CB 1.860 33.616 31.823 -0.112 0.000 1.001 193 V HN 0.199 nan 8.190 nan 0.000 0.424 194 V N 6.267 126.157 119.914 -0.041 0.000 2.432 194 V HA 0.311 4.520 4.120 0.148 0.000 0.271 194 V C 0.420 176.503 176.094 -0.017 0.000 1.046 194 V CA -0.346 61.937 62.300 -0.028 0.000 0.945 194 V CB 1.244 33.056 31.823 -0.018 0.000 0.992 194 V HN 0.634 nan 8.190 nan 0.000 0.471 195 L N 5.809 127.027 121.223 -0.008 0.000 2.485 195 L HA 0.285 4.714 4.340 0.148 0.000 0.275 195 L C 0.316 177.204 176.870 0.031 0.000 1.207 195 L CA 0.353 55.211 54.840 0.030 0.000 0.855 195 L CB 0.230 42.330 42.059 0.069 0.000 1.114 195 L HN 0.621 nan 8.230 nan 0.000 0.485 196 K N 3.678 124.108 120.400 0.050 0.000 2.426 196 K HA 0.447 4.856 4.320 0.148 0.000 0.251 196 K C -2.521 174.106 176.600 0.045 0.000 0.941 196 K CA -1.804 54.505 56.287 0.036 0.000 0.808 196 K CB 2.106 34.624 32.500 0.030 0.000 1.265 196 K HN 0.302 nan 8.250 nan 0.000 0.432 197 P HA -0.060 nan 4.420 nan 0.000 0.266 197 P C 0.447 177.761 177.300 0.025 0.000 1.195 197 P CA 0.830 63.941 63.100 0.018 0.000 0.768 197 P CB 0.793 32.496 31.700 0.005 0.000 0.838 198 G N 1.841 110.653 108.800 0.020 0.000 2.232 198 G HA2 -0.222 3.827 3.960 0.148 0.000 0.226 198 G HA3 -0.222 3.827 3.960 0.148 0.000 0.226 198 G C 0.198 175.127 174.900 0.050 0.000 0.996 198 G CA -0.203 44.911 45.100 0.024 0.000 0.626 198 G HN 0.472 nan 8.290 nan 0.000 0.509 199 M N 2.338 121.988 119.600 0.083 0.000 2.228 199 M HA 0.467 5.036 4.480 0.148 0.000 0.351 199 M C 0.649 177.024 176.300 0.125 0.000 1.233 199 M CA 0.886 56.278 55.300 0.153 0.000 1.129 199 M CB 0.980 33.725 32.600 0.241 0.000 1.604 199 M HN 0.415 nan 8.290 nan 0.000 0.457 200 T N 1.246 115.890 114.554 0.151 0.000 2.841 200 T HA 0.814 5.253 4.350 0.148 0.000 0.285 200 T C -0.797 174.001 174.700 0.163 0.000 0.991 200 T CA -0.768 61.352 62.100 0.033 0.000 0.966 200 T CB 0.967 69.861 68.868 0.043 0.000 0.962 200 T HN 0.602 nan 8.240 nan 0.000 0.438 201 F N -1.116 118.840 119.950 0.009 0.000 2.779 201 F HA 0.823 5.424 4.527 0.122 0.000 0.316 201 F C -0.554 175.209 175.800 -0.062 0.000 1.164 201 F CA -1.139 56.842 58.000 -0.031 0.000 0.924 201 F CB 0.861 39.851 39.000 -0.017 0.000 1.348 201 F HN 0.733 nan 8.300 nan 0.000 0.467 202 T N -0.457 114.169 114.554 0.120 0.000 2.940 202 T HA 0.837 5.276 4.350 0.148 0.000 0.288 202 T C -0.842 174.018 174.700 0.267 0.000 1.033 202 T CA -0.666 61.463 62.100 0.048 0.000 1.033 202 T CB 1.732 70.497 68.868 -0.171 0.000 1.079 202 T HN 0.731 nan 8.240 nan 0.000 0.496 203 I N 1.899 122.629 120.570 0.267 0.000 2.466 203 I HA 0.387 4.645 4.170 0.148 0.000 0.289 203 I C -0.366 175.932 176.117 0.302 0.000 1.026 203 I CA -0.713 60.815 61.300 0.380 0.000 1.078 203 I CB 1.961 40.167 38.000 0.343 0.000 1.249 203 I HN 0.954 nan 8.210 nan 0.000 0.429 204 E N 6.535 126.952 120.200 0.361 0.000 3.428 204 E HA 0.268 4.707 4.350 0.148 0.000 0.286 204 E C -2.907 173.481 176.600 -0.354 0.000 1.204 204 E CA -1.591 54.856 56.400 0.078 0.000 1.015 204 E CB 0.855 30.674 29.700 0.199 0.000 1.370 204 E HN 0.201 nan 8.360 nan 0.000 0.391 205 P HA -0.014 nan 4.420 nan 0.000 0.265 205 P C -0.470 176.695 177.300 -0.224 0.000 1.193 205 P CA 0.167 62.828 63.100 -0.733 0.000 0.765 205 P CB 0.809 32.315 31.700 -0.324 0.000 0.823 206 M N 3.129 122.662 119.600 -0.113 0.000 2.149 206 M HA 0.313 4.882 4.480 0.148 0.000 0.342 206 M C -0.571 175.721 176.300 -0.013 0.000 1.068 206 M CA -0.722 54.553 55.300 -0.041 0.000 0.991 206 M CB 1.811 34.405 32.600 -0.011 0.000 1.596 206 M HN 0.056 nan 8.290 nan 0.000 0.439 207 V N 3.919 123.809 119.914 -0.039 0.000 2.448 207 V HA 0.474 4.683 4.120 0.148 0.000 0.295 207 V C -0.488 175.538 176.094 -0.114 0.000 1.025 207 V CA -1.008 61.267 62.300 -0.043 0.000 0.859 207 V CB 1.827 33.623 31.823 -0.045 0.000 0.988 207 V HN 0.746 nan 8.190 nan 0.000 0.431 208 N N 2.611 121.268 118.700 -0.071 0.000 2.443 208 N HA 0.548 5.377 4.740 0.148 0.000 0.295 208 N C 0.861 176.310 175.510 -0.103 0.000 1.076 208 N CA -0.145 52.852 53.050 -0.087 0.000 0.919 208 N CB 2.069 40.543 38.487 -0.022 0.000 1.176 208 N HN 0.708 nan 8.380 nan 0.000 0.487 209 A N 1.205 123.934 122.820 -0.153 0.000 1.968 209 A HA 0.138 4.547 4.320 0.148 0.000 0.217 209 A C 1.296 178.986 177.584 0.178 0.000 1.169 209 A CA 1.637 53.652 52.037 -0.038 0.000 0.638 209 A CB -0.536 18.425 19.000 -0.064 0.000 0.812 209 A HN 0.645 nan 8.150 nan 0.000 0.446 210 G N -0.553 108.293 108.800 0.076 0.000 3.365 210 G HA2 0.406 4.455 3.960 0.148 0.000 0.185 210 G HA3 0.406 4.455 3.960 0.148 0.000 0.185 210 G C -0.063 174.873 174.900 0.060 0.000 1.565 210 G CA -0.531 44.611 45.100 0.071 0.000 0.984 210 G HN 0.329 nan 8.290 nan 0.000 0.604 211 K N 0.537 120.957 120.400 0.033 0.000 2.098 211 K HA 0.195 4.604 4.320 0.148 0.000 0.257 211 K C 1.352 177.961 176.600 0.016 0.000 0.999 211 K CA -0.245 56.056 56.287 0.023 0.000 0.924 211 K CB 1.689 34.197 32.500 0.012 0.000 1.028 211 K HN 0.536 nan 8.250 nan 0.000 0.466 212 K N 0.354 120.759 120.400 0.008 0.000 2.283 212 K HA -0.060 4.349 4.320 0.148 0.000 0.202 212 K C -0.260 176.338 176.600 -0.004 0.000 1.048 212 K CA 0.973 57.260 56.287 -0.001 0.000 0.948 212 K CB 0.103 32.590 32.500 -0.021 0.000 0.742 212 K HN 0.344 nan 8.250 nan 0.000 0.458 213 E N 1.877 122.074 120.200 -0.004 0.000 2.413 213 E HA 0.110 4.549 4.350 0.148 0.000 0.263 213 E C 0.184 176.789 176.600 0.008 0.000 1.015 213 E CA 0.123 56.522 56.400 -0.001 0.000 0.916 213 E CB 0.549 30.248 29.700 -0.003 0.000 0.947 213 E HN 0.464 nan 8.360 nan 0.000 0.440 214 I N -1.278 119.303 120.570 0.019 0.000 3.170 214 I HA 0.704 4.963 4.170 0.148 0.000 0.312 214 I C -0.433 175.701 176.117 0.028 0.000 1.085 214 I CA -1.295 60.021 61.300 0.026 0.000 0.999 214 I CB 1.999 40.030 38.000 0.051 0.000 1.233 214 I HN 0.065 nan 8.210 nan 0.000 0.467 215 R N 1.108 121.626 120.500 0.029 0.000 2.604 215 R HA 0.476 4.905 4.340 0.148 0.000 0.281 215 R C -1.487 174.835 176.300 0.038 0.000 1.020 215 R CA -0.701 55.416 56.100 0.028 0.000 0.899 215 R CB 2.468 32.778 30.300 0.018 0.000 1.205 215 R HN 0.800 nan 8.270 nan 0.000 0.450 216 T N 3.887 118.466 114.554 0.043 0.000 2.767 216 T HA 0.374 4.813 4.350 0.148 0.000 0.284 216 T C 0.843 175.566 174.700 0.039 0.000 0.973 216 T CA -0.653 61.479 62.100 0.052 0.000 0.996 216 T CB 0.821 69.723 68.868 0.056 0.000 0.927 216 T HN 0.171 nan 8.240 nan 0.000 0.456 217 M N 2.341 121.972 119.600 0.052 0.000 2.103 217 M HA 0.255 4.824 4.480 0.148 0.000 0.291 217 M C 1.679 178.003 176.300 0.040 0.000 1.216 217 M CA -0.004 55.324 55.300 0.048 0.000 1.132 217 M CB -0.021 32.618 32.600 0.065 0.000 1.396 217 M HN 0.580 nan 8.290 nan 0.000 0.479 218 K N 0.584 121.004 120.400 0.033 0.000 2.209 218 K HA -0.187 4.222 4.320 0.148 0.000 0.204 218 K C 0.991 177.609 176.600 0.031 0.000 1.048 218 K CA 1.713 58.014 56.287 0.023 0.000 0.940 218 K CB -0.298 32.214 32.500 0.020 0.000 0.729 218 K HN 0.666 nan 8.250 nan 0.000 0.451 219 D N -0.513 119.928 120.400 0.067 0.000 2.378 219 D HA -0.060 4.668 4.640 0.148 0.000 0.222 219 D C 1.208 177.559 176.300 0.085 0.000 0.980 219 D CA 0.998 55.062 54.000 0.108 0.000 0.907 219 D CB -0.187 40.717 40.800 0.172 0.000 0.899 219 D HN 0.278 nan 8.370 nan 0.000 0.527 220 G N -1.067 107.738 108.800 0.008 0.000 2.179 220 G HA2 -0.331 3.718 3.960 0.148 0.000 0.260 220 G HA3 -0.331 3.718 3.960 0.148 0.000 0.260 220 G C 0.656 175.404 174.900 -0.253 0.000 0.977 220 G CA 0.386 45.392 45.100 -0.156 0.000 0.641 220 G HN 0.425 nan 8.290 nan 0.000 0.533 221 W N -0.008 121.380 121.300 0.145 0.000 3.517 221 W HA 0.328 5.063 4.660 0.124 0.000 0.234 221 W C 1.293 177.926 176.519 0.190 0.000 0.972 221 W CA 0.641 58.120 57.345 0.224 0.000 2.002 221 W CB -0.160 29.475 29.460 0.291 0.000 1.018 221 W HN 0.118 nan 8.180 nan 0.000 0.712 222 T N 2.988 117.775 114.554 0.388 0.000 2.792 222 T HA 0.213 4.652 4.350 0.148 0.000 0.286 222 T C -0.119 174.652 174.700 0.118 0.000 0.970 222 T CA 0.313 62.544 62.100 0.218 0.000 1.187 222 T CB 0.304 69.268 68.868 0.159 0.000 0.915 222 T HN -0.325 nan 8.240 nan 0.000 0.529 223 V N 5.332 125.269 119.914 0.038 0.000 2.459 223 V HA 0.484 4.693 4.120 0.148 0.000 0.295 223 V C 0.206 176.281 176.094 -0.031 0.000 1.029 223 V CA -0.774 61.513 62.300 -0.022 0.000 0.874 223 V CB 1.772 33.495 31.823 -0.166 0.000 0.985 223 V HN 0.755 nan 8.190 nan 0.000 0.438 224 K N 1.413 121.808 120.400 -0.008 0.000 2.400 224 K HA 0.622 5.031 4.320 0.148 0.000 0.246 224 K C -0.276 176.318 176.600 -0.010 0.000 0.995 224 K CA -0.810 55.470 56.287 -0.011 0.000 0.840 224 K CB 2.160 34.661 32.500 0.002 0.000 1.293 224 K HN 0.774 nan 8.250 nan 0.000 0.445 225 T N -1.282 113.264 114.554 -0.014 0.000 2.901 225 T HA 0.090 4.529 4.350 0.148 0.000 0.301 225 T C 1.038 175.737 174.700 -0.001 0.000 1.012 225 T CA -0.431 61.664 62.100 -0.009 0.000 1.135 225 T CB 1.245 70.104 68.868 -0.014 0.000 0.936 225 T HN 0.652 nan 8.240 nan 0.000 0.539 226 K N 1.251 121.653 120.400 0.003 0.000 2.097 226 K HA -0.162 4.247 4.320 0.148 0.000 0.206 226 K C 1.276 177.878 176.600 0.004 0.000 1.049 226 K CA 1.786 58.076 56.287 0.005 0.000 0.933 226 K CB -0.144 32.359 32.500 0.005 0.000 0.717 226 K HN 0.851 nan 8.250 nan 0.000 0.442 227 D N -0.409 119.993 120.400 0.003 0.000 2.328 227 D HA -0.031 4.698 4.640 0.148 0.000 0.221 227 D C -0.276 176.026 176.300 0.003 0.000 1.072 227 D CA -0.067 53.936 54.000 0.004 0.000 0.850 227 D CB -0.080 40.724 40.800 0.007 0.000 0.922 227 D HN 0.157 nan 8.370 nan 0.000 0.516 228 R N -0.387 120.113 120.500 0.000 0.000 3.863 228 R HA -0.165 4.264 4.340 0.148 0.000 0.313 228 R C -0.044 176.254 176.300 -0.005 0.000 1.202 228 R CA 0.900 56.999 56.100 -0.002 0.000 0.852 228 R CB -2.805 27.495 30.300 0.001 0.000 1.292 228 R HN 0.518 nan 8.270 nan 0.000 0.519 229 S N -0.053 115.644 115.700 -0.006 0.000 2.645 229 S HA 0.540 5.099 4.470 0.148 0.000 0.266 229 S C 0.815 175.398 174.600 -0.028 0.000 1.258 229 S CA -1.041 57.154 58.200 -0.009 0.000 0.990 229 S CB 1.316 64.517 63.200 0.002 0.000 0.967 229 S HN 0.254 nan 8.310 nan 0.000 0.556 230 L N 1.461 122.658 121.223 -0.043 0.000 2.467 230 L HA 0.400 4.828 4.340 0.148 0.000 0.270 230 L C 0.657 177.465 176.870 -0.103 0.000 1.205 230 L CA -0.157 54.641 54.840 -0.070 0.000 0.828 230 L CB 0.922 42.932 42.059 -0.082 0.000 1.101 230 L HN 0.791 nan 8.230 nan 0.000 0.479 231 S N 0.835 116.473 115.700 -0.103 0.000 2.548 231 S HA 0.809 5.367 4.470 0.148 0.000 0.276 231 S C -0.934 173.592 174.600 -0.123 0.000 1.129 231 S CA -0.428 57.703 58.200 -0.116 0.000 0.931 231 S CB 1.655 64.804 63.200 -0.085 0.000 1.068 231 S HN 0.722 nan 8.310 nan 0.000 0.480 232 A N 3.107 125.844 122.820 -0.139 0.000 2.423 232 A HA 0.909 5.318 4.320 0.148 0.000 0.304 232 A C -0.878 176.641 177.584 -0.108 0.000 1.104 232 A CA -0.628 51.330 52.037 -0.132 0.000 0.757 232 A CB 1.894 20.822 19.000 -0.121 0.000 1.313 232 A HN 0.790 nan 8.150 nan 0.000 0.423 233 Q N 0.083 119.787 119.800 -0.161 0.000 2.426 233 Q HA 0.603 5.032 4.340 0.148 0.000 0.278 233 Q C -2.406 173.441 176.000 -0.254 0.000 1.007 233 Q CA -0.445 55.286 55.803 -0.119 0.000 0.850 233 Q CB 1.843 30.520 28.738 -0.101 0.000 1.427 233 Q HN 0.730 nan 8.270 nan 0.000 0.391 234 Y N 0.446 120.685 120.300 -0.103 0.000 2.524 234 Y HA 0.495 5.132 4.550 0.145 0.000 0.347 234 Y C -0.750 175.085 175.900 -0.109 0.000 1.005 234 Y CA -0.638 57.383 58.100 -0.131 0.000 1.025 234 Y CB 2.528 40.890 38.460 -0.162 0.000 1.275 234 Y HN 0.663 nan 8.280 nan 0.000 0.460 235 E N 1.889 122.090 120.200 0.003 0.000 2.331 235 E HA 0.448 4.887 4.350 0.148 0.000 0.275 235 E C -1.971 174.572 176.600 -0.095 0.000 0.895 235 E CA -0.690 55.718 56.400 0.014 0.000 0.753 235 E CB 1.484 31.228 29.700 0.074 0.000 1.216 235 E HN 0.684 nan 8.360 nan 0.000 0.434 236 H N 1.198 120.339 119.070 0.118 0.000 2.851 236 H HA 0.388 5.030 4.556 0.144 0.000 0.372 236 H C -1.007 174.338 175.328 0.028 0.000 1.158 236 H CA -0.499 55.595 56.048 0.076 0.000 1.159 236 H CB 2.367 32.171 29.762 0.071 0.000 1.757 236 H HN 0.428 nan 8.280 nan 0.000 0.546 237 T N 4.045 118.694 114.554 0.159 0.000 2.829 237 T HA 0.581 5.020 4.350 0.148 0.000 0.282 237 T C 0.593 175.255 174.700 -0.064 0.000 0.990 237 T CA -0.593 61.522 62.100 0.025 0.000 1.028 237 T CB 0.435 69.327 68.868 0.041 0.000 0.951 237 T HN 0.496 nan 8.240 nan 0.000 0.460 238 I N -0.285 120.165 120.570 -0.199 0.000 3.174 238 I HA 0.908 5.167 4.170 0.148 0.000 0.313 238 I C -1.373 174.548 176.117 -0.328 0.000 1.155 238 I CA -1.334 59.805 61.300 -0.269 0.000 0.977 238 I CB 2.187 39.985 38.000 -0.337 0.000 1.248 238 I HN 0.411 nan 8.210 nan 0.000 0.453 239 V N 3.666 123.432 119.914 -0.248 0.000 2.656 239 V HA 0.528 4.737 4.120 0.148 0.000 0.307 239 V C -0.542 175.454 176.094 -0.164 0.000 1.051 239 V CA -0.534 61.653 62.300 -0.189 0.000 0.893 239 V CB 2.090 33.847 31.823 -0.109 0.000 0.999 239 V HN 0.617 nan 8.190 nan 0.000 0.426 240 V N 6.578 126.424 119.914 -0.113 0.000 2.508 240 V HA 0.375 4.584 4.120 0.148 0.000 0.281 240 V C 0.902 176.976 176.094 -0.032 0.000 1.041 240 V CA 0.503 62.774 62.300 -0.048 0.000 1.016 240 V CB 1.112 32.961 31.823 0.043 0.000 0.984 240 V HN 1.094 nan 8.190 nan 0.000 0.478 241 T N 0.401 114.936 114.554 -0.033 0.000 2.884 241 T HA 0.271 4.710 4.350 0.148 0.000 0.277 241 T C 0.752 175.443 174.700 -0.016 0.000 0.976 241 T CA -0.674 61.411 62.100 -0.025 0.000 0.956 241 T CB 1.059 69.912 68.868 -0.025 0.000 1.113 241 T HN 0.519 nan 8.240 nan 0.000 0.554 242 D N 0.983 121.376 120.400 -0.012 0.000 2.218 242 D HA -0.061 4.668 4.640 0.148 0.000 0.204 242 D C 0.958 177.251 176.300 -0.011 0.000 0.976 242 D CA 1.462 55.457 54.000 -0.009 0.000 0.853 242 D CB -0.240 40.556 40.800 -0.007 0.000 0.939 242 D HN 0.802 nan 8.370 nan 0.000 0.481 243 N N -1.216 117.481 118.700 -0.006 0.000 2.387 243 N HA 0.356 5.184 4.740 0.148 0.000 0.259 243 N C 0.478 176.000 175.510 0.019 0.000 1.369 243 N CA -0.006 53.046 53.050 0.002 0.000 0.867 243 N CB 1.255 39.759 38.487 0.029 0.000 1.341 243 N HN 0.089 nan 8.380 nan 0.000 0.495 244 G N -0.517 108.275 108.800 -0.013 0.000 2.591 244 G HA2 0.324 4.373 3.960 0.148 0.000 0.104 244 G HA3 0.324 4.373 3.960 0.148 0.000 0.104 244 G C -1.655 173.240 174.900 -0.009 0.000 1.097 244 G CA -0.122 44.986 45.100 0.014 0.000 1.076 244 G HN 0.912 nan 8.290 nan 0.000 0.485 245 C N -1.077 118.224 119.300 0.003 0.000 3.288 245 C HA 0.890 5.439 4.460 0.148 0.000 0.318 245 C C -1.061 173.887 174.990 -0.069 0.000 1.356 245 C CA -0.574 58.413 59.018 -0.052 0.000 1.359 245 C CB 1.316 29.011 27.740 -0.076 0.000 1.688 245 C HN 1.125 nan 8.230 nan 0.000 0.467 246 E N 1.069 121.207 120.200 -0.102 0.000 2.218 246 E HA 0.614 5.053 4.350 0.148 0.000 0.263 246 E C -1.166 175.350 176.600 -0.140 0.000 0.879 246 E CA -0.586 55.749 56.400 -0.108 0.000 0.762 246 E CB 1.329 30.975 29.700 -0.091 0.000 1.166 246 E HN 0.709 nan 8.360 nan 0.000 0.415 247 I N 6.303 126.774 120.570 -0.164 0.000 2.396 247 I HA 0.040 4.298 4.170 0.148 0.000 0.289 247 I C 1.059 177.078 176.117 -0.163 0.000 1.056 247 I CA -0.020 61.153 61.300 -0.211 0.000 1.365 247 I CB 0.770 38.563 38.000 -0.344 0.000 1.407 247 I HN 0.640 nan 8.210 nan 0.000 0.509 248 L N 4.701 125.855 121.223 -0.116 0.000 2.509 248 L HA 0.021 4.450 4.340 0.148 0.000 0.222 248 L C 1.466 178.323 176.870 -0.023 0.000 1.123 248 L CA 0.530 55.331 54.840 -0.065 0.000 0.856 248 L CB -0.410 41.620 42.059 -0.048 0.000 0.985 248 L HN 0.737 nan 8.230 nan 0.000 0.456 249 T N -2.661 111.893 114.554 -0.001 0.000 3.293 249 T HA 0.287 4.726 4.350 0.148 0.000 0.276 249 T C 0.016 174.790 174.700 0.123 0.000 1.003 249 T CA -0.377 61.791 62.100 0.114 0.000 0.916 249 T CB -0.091 68.932 68.868 0.259 0.000 1.134 249 T HN -0.080 nan 8.240 nan 0.000 0.530 250 L N 2.492 123.678 121.223 -0.061 0.000 2.456 250 L HA 0.418 4.847 4.340 0.148 0.000 0.272 250 L C 0.301 177.211 176.870 0.067 0.000 1.189 250 L CA 0.330 55.132 54.840 -0.063 0.000 0.846 250 L CB 0.391 42.368 42.059 -0.136 0.000 1.111 250 L HN 0.284 nan 8.230 nan 0.000 0.475 251 R N 2.394 122.964 120.500 0.117 0.000 2.902 251 R HA 0.292 4.721 4.340 0.148 0.000 0.258 251 R C 0.454 176.795 176.300 0.069 0.000 1.071 251 R CA -1.021 55.141 56.100 0.103 0.000 1.024 251 R CB 1.037 31.415 30.300 0.130 0.000 1.184 251 R HN 0.385 nan 8.270 nan 0.000 0.492 252 K N 1.348 121.783 120.400 0.058 0.000 2.152 252 K HA -0.160 4.249 4.320 0.148 0.000 0.206 252 K C 1.151 177.778 176.600 0.046 0.000 1.048 252 K CA 2.079 58.391 56.287 0.042 0.000 0.933 252 K CB -0.078 32.446 32.500 0.039 0.000 0.721 252 K HN 0.666 nan 8.250 nan 0.000 0.447 253 D N -0.702 119.734 120.400 0.060 0.000 2.355 253 D HA -0.097 4.632 4.640 0.148 0.000 0.218 253 D C -0.398 175.954 176.300 0.087 0.000 1.004 253 D CA 0.129 54.165 54.000 0.060 0.000 0.880 253 D CB -0.248 40.582 40.800 0.049 0.000 0.911 253 D HN 0.097 nan 8.370 nan 0.000 0.528 254 D N 1.427 121.896 120.400 0.116 0.000 2.443 254 D HA 0.011 4.740 4.640 0.148 0.000 0.239 254 D C 0.750 177.114 176.300 0.107 0.000 1.136 254 D CA 0.708 54.816 54.000 0.179 0.000 0.879 254 D CB 1.396 42.285 40.800 0.149 0.000 1.195 254 D HN 0.177 nan 8.370 nan 0.000 0.443 255 T N -0.086 114.569 114.554 0.168 0.000 3.275 255 T HA 0.455 4.894 4.350 0.148 0.000 0.265 255 T C 0.395 175.058 174.700 -0.062 0.000 0.978 255 T CA -0.535 61.614 62.100 0.081 0.000 0.923 255 T CB -0.258 68.695 68.868 0.142 0.000 1.126 255 T HN 0.318 nan 8.240 nan 0.000 0.538 256 I N 1.704 122.134 120.570 -0.233 0.000 2.752 256 I HA 0.482 4.740 4.170 0.148 0.000 0.295 256 I C -2.562 173.400 176.117 -0.259 0.000 1.219 256 I CA -2.763 58.312 61.300 -0.375 0.000 1.030 256 I CB 2.765 40.256 38.000 -0.848 0.000 1.259 256 I HN -0.022 nan 8.210 nan 0.000 0.423 257 P HA 0.177 nan 4.420 nan 0.000 0.274 257 P C -0.005 177.192 177.300 -0.173 0.000 1.246 257 P CA -0.236 62.773 63.100 -0.151 0.000 0.795 257 P CB 1.198 32.827 31.700 -0.118 0.000 1.006 258 A N 2.208 124.944 122.820 -0.140 0.000 1.930 258 A HA 0.002 4.411 4.320 0.148 0.000 0.217 258 A C 1.358 178.864 177.584 -0.130 0.000 1.175 258 A CA 0.968 52.916 52.037 -0.147 0.000 0.627 258 A CB -0.701 18.232 19.000 -0.112 0.000 0.815 258 A HN 0.549 nan 8.150 nan 0.000 0.443 259 I N 0.750 121.258 120.570 -0.103 0.000 2.321 259 I HA 0.322 4.581 4.170 0.148 0.000 0.291 259 I C -1.050 175.020 176.117 -0.079 0.000 0.998 259 I CA -0.195 61.056 61.300 -0.082 0.000 1.227 259 I CB 1.492 39.454 38.000 -0.062 0.000 1.368 259 I HN 0.107 nan 8.210 nan 0.000 0.466 260 I N 5.603 126.137 120.570 -0.060 0.000 2.405 260 I HA 0.214 4.473 4.170 0.148 0.000 0.280 260 I C 0.089 176.223 176.117 0.029 0.000 1.027 260 I CA -0.101 61.170 61.300 -0.048 0.000 1.161 260 I CB 1.443 39.419 38.000 -0.040 0.000 1.300 260 I HN 0.470 nan 8.210 nan 0.000 0.463 261 S N 3.660 119.358 115.700 -0.003 0.000 2.565 261 S HA 0.412 4.971 4.470 0.148 0.000 0.290 261 S C 0.189 174.807 174.600 0.031 0.000 1.150 261 S CA -0.411 57.829 58.200 0.066 0.000 1.058 261 S CB 0.643 63.852 63.200 0.015 0.000 1.032 261 S HN 0.580 nan 8.310 nan 0.000 0.510 262 H N 1.691 120.746 119.070 -0.025 0.000 2.487 262 H HA 0.391 5.036 4.556 0.148 0.000 0.290 262 H C 0.041 175.360 175.328 -0.016 0.000 1.081 262 H CA -0.376 55.661 56.048 -0.019 0.000 1.116 262 H CB 0.024 29.778 29.762 -0.014 0.000 1.560 262 H HN 0.506 nan 8.280 nan 0.000 0.548 263 D N 0.369 120.807 120.400 0.064 0.000 2.440 263 D HA 0.132 4.860 4.640 0.148 0.000 0.269 263 D C 0.581 176.886 176.300 0.008 0.000 1.249 263 D CA 0.096 54.116 54.000 0.033 0.000 1.055 263 D CB 1.136 41.947 40.800 0.019 0.000 1.104 263 D HN 0.177 nan 8.370 nan 0.000 0.561 264 E N 0.000 120.202 120.200 0.003 0.000 2.725 264 E HA 0.000 4.439 4.350 0.148 0.000 0.291 264 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 264 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440