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 2bb7_1_A DATA FIRST_RESID 5 DATA SEQUENCE IKTPEDIEKM RVAGRLAAEV LEMIEPYVKP GVSTGELDRI CNDYIVNEQH DATA SEQUENCE AVSACLGYHG YPKSVCISIN EVVCHGIPDD AKLLKDGDIV NIDVTVIKDG DATA SEQUENCE FHGDTSKMFI VGKPTIMGER LCRITQESLY LALRMVKPGI NLREIGAAIQ DATA SEQUENCE KFVEAEGFSV VREYCGHGIG RGFHEEPQVL HYDSRETNVV LKPGMTFTIE DATA SEQUENCE PMVNAGKKEI RTMKDGWTVK TKDRSLSAQY EHTIVVTDNG CEILTLRKDD DATA SEQUENCE TIPAIISH 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.163 176.117 0.076 0.000 1.063 5 I CA 0.000 61.344 61.300 0.074 0.000 1.566 5 I CB 0.000 38.033 38.000 0.055 0.000 1.214 6 K N 2.977 123.421 120.400 0.074 0.000 2.144 6 K HA 0.724 5.154 4.320 0.182 0.000 0.270 6 K C 0.253 176.873 176.600 0.033 0.000 1.005 6 K CA -0.481 55.848 56.287 0.070 0.000 0.932 6 K CB 0.891 33.426 32.500 0.058 0.000 1.021 6 K HN 0.670 nan 8.250 nan 0.000 0.462 7 T N -0.142 114.430 114.554 0.030 0.000 2.860 7 T HA 0.155 4.615 4.350 0.182 0.000 0.299 7 T C -1.749 172.934 174.700 -0.027 0.000 1.045 7 T CA -1.501 60.603 62.100 0.008 0.000 1.071 7 T CB 0.752 69.631 68.868 0.020 0.000 0.985 7 T HN 0.269 nan 8.240 nan 0.000 0.537 8 P HA -0.118 nan 4.420 nan 0.000 0.216 8 P C 1.245 178.504 177.300 -0.069 0.000 1.154 8 P CA 1.179 64.254 63.100 -0.043 0.000 0.865 8 P CB 0.050 31.733 31.700 -0.028 0.000 0.789 9 E N -0.967 119.196 120.200 -0.062 0.000 2.107 9 E HA -0.137 4.323 4.350 0.182 0.000 0.191 9 E C 1.680 178.179 176.600 -0.169 0.000 0.982 9 E CA 1.079 57.430 56.400 -0.082 0.000 0.809 9 E CB -0.825 28.850 29.700 -0.041 0.000 0.756 9 E HN 0.272 nan 8.360 nan 0.000 0.459 10 D N 0.113 120.397 120.400 -0.193 0.000 2.117 10 D HA -0.080 4.669 4.640 0.182 0.000 0.198 10 D C 1.893 177.884 176.300 -0.515 0.000 0.982 10 D CA 0.691 54.416 54.000 -0.459 0.000 0.828 10 D CB -0.188 40.501 40.800 -0.186 0.000 0.967 10 D HN 0.165 nan 8.370 nan 0.000 0.464 11 I N 0.773 121.194 120.570 -0.249 0.000 2.248 11 I HA -0.284 3.996 4.170 0.182 0.000 0.248 11 I C 2.322 178.323 176.117 -0.193 0.000 1.107 11 I CA 1.109 62.299 61.300 -0.184 0.000 1.373 11 I CB -0.130 37.810 38.000 -0.101 0.000 1.055 11 I HN -0.063 nan 8.210 nan 0.000 0.418 12 E N 1.549 121.639 120.200 -0.183 0.000 2.077 12 E HA -0.209 4.251 4.350 0.182 0.000 0.193 12 E C 2.040 178.534 176.600 -0.177 0.000 0.989 12 E CA 1.568 57.881 56.400 -0.145 0.000 0.800 12 E CB -0.051 29.583 29.700 -0.109 0.000 0.746 12 E HN 0.314 nan 8.360 nan 0.000 0.452 13 K N -0.469 119.756 120.400 -0.291 0.000 2.097 13 K HA -0.095 4.334 4.320 0.182 0.000 0.206 13 K C 2.038 178.489 176.600 -0.250 0.000 1.049 13 K CA 1.369 57.471 56.287 -0.307 0.000 0.933 13 K CB -0.128 32.062 32.500 -0.517 0.000 0.717 13 K HN 0.231 nan 8.250 nan 0.000 0.442 14 M N 0.494 119.904 119.600 -0.316 0.000 2.229 14 M HA -0.080 4.509 4.480 0.182 0.000 0.264 14 M C 1.904 178.163 176.300 -0.069 0.000 1.063 14 M CA 1.428 56.654 55.300 -0.122 0.000 1.114 14 M CB -0.650 31.890 32.600 -0.100 0.000 1.387 14 M HN 0.117 nan 8.290 nan 0.000 0.420 15 R N -0.407 120.039 120.500 -0.090 0.000 2.081 15 R HA -0.092 4.358 4.340 0.182 0.000 0.235 15 R C 2.268 178.543 176.300 -0.041 0.000 1.131 15 R CA 1.228 57.292 56.100 -0.061 0.000 0.960 15 R CB -0.618 29.643 30.300 -0.065 0.000 0.856 15 R HN 0.202 nan 8.270 nan 0.000 0.436 16 V N 1.090 120.976 119.914 -0.046 0.000 2.261 16 V HA -0.259 3.971 4.120 0.182 0.000 0.246 16 V C 2.483 178.570 176.094 -0.012 0.000 1.047 16 V CA 2.081 64.365 62.300 -0.027 0.000 1.015 16 V CB -0.768 31.038 31.823 -0.028 0.000 0.642 16 V HN 0.419 nan 8.190 nan 0.000 0.446 17 A N 0.375 123.192 122.820 -0.004 0.000 1.902 17 A HA -0.067 4.362 4.320 0.182 0.000 0.217 17 A C 2.398 179.989 177.584 0.010 0.000 1.181 17 A CA 1.918 53.959 52.037 0.007 0.000 0.623 17 A CB -1.191 17.833 19.000 0.039 0.000 0.818 17 A HN 0.539 nan 8.150 nan 0.000 0.443 18 G N -0.722 108.087 108.800 0.014 0.000 2.402 18 G HA2 -0.226 3.843 3.960 0.182 0.000 0.216 18 G HA3 -0.226 3.843 3.960 0.182 0.000 0.216 18 G C 1.726 176.645 174.900 0.031 0.000 1.162 18 G CA 0.942 46.058 45.100 0.026 0.000 0.777 18 G HN 0.547 nan 8.290 nan 0.000 0.539 19 R N 0.041 120.551 120.500 0.016 0.000 2.083 19 R HA 0.014 4.463 4.340 0.182 0.000 0.237 19 R C 2.557 178.881 176.300 0.041 0.000 1.137 19 R CA 1.150 57.264 56.100 0.025 0.000 0.951 19 R CB -0.397 29.909 30.300 0.010 0.000 0.851 19 R HN 0.387 nan 8.270 nan 0.000 0.434 20 L N 0.285 121.523 121.223 0.026 0.000 2.012 20 L HA -0.183 4.266 4.340 0.182 0.000 0.210 20 L C 2.785 179.690 176.870 0.058 0.000 1.073 20 L CA 1.478 56.335 54.840 0.029 0.000 0.748 20 L CB -0.714 41.337 42.059 -0.012 0.000 0.891 20 L HN 0.342 nan 8.230 nan 0.000 0.431 21 A N 0.119 122.965 122.820 0.044 0.000 1.877 21 A HA -0.192 4.238 4.320 0.182 0.000 0.216 21 A C 2.558 180.193 177.584 0.084 0.000 1.186 21 A CA 1.859 53.928 52.037 0.054 0.000 0.620 21 A CB -0.749 18.276 19.000 0.041 0.000 0.822 21 A HN 0.417 nan 8.150 nan 0.000 0.443 22 A N -0.277 122.598 122.820 0.092 0.000 1.908 22 A HA -0.204 4.225 4.320 0.182 0.000 0.218 22 A C 1.915 179.565 177.584 0.109 0.000 1.181 22 A CA 1.769 53.871 52.037 0.109 0.000 0.627 22 A CB -0.563 18.501 19.000 0.107 0.000 0.818 22 A HN 0.648 nan 8.150 nan 0.000 0.445 23 E N -0.431 119.839 120.200 0.117 0.000 2.204 23 E HA -0.082 4.378 4.350 0.182 0.000 0.194 23 E C 1.913 178.607 176.600 0.157 0.000 0.989 23 E CA 0.949 57.437 56.400 0.147 0.000 0.824 23 E CB -0.202 29.609 29.700 0.185 0.000 0.756 23 E HN 0.425 nan 8.360 nan 0.000 0.477 24 V N 1.412 121.429 119.914 0.172 0.000 2.332 24 V HA -0.279 3.951 4.120 0.182 0.000 0.248 24 V C 2.255 178.373 176.094 0.041 0.000 1.055 24 V CA 1.540 63.906 62.300 0.110 0.000 1.038 24 V CB -0.438 31.457 31.823 0.120 0.000 0.651 24 V HN 0.294 nan 8.190 nan 0.000 0.450 25 L N -0.453 120.831 121.223 0.101 0.000 2.093 25 L HA -0.163 4.286 4.340 0.182 0.000 0.208 25 L C 2.612 179.590 176.870 0.181 0.000 1.085 25 L CA 1.547 56.493 54.840 0.178 0.000 0.755 25 L CB -0.630 41.532 42.059 0.173 0.000 0.904 25 L HN 0.400 nan 8.230 nan 0.000 0.435 26 E N -0.281 119.985 120.200 0.110 0.000 2.072 26 E HA -0.257 4.202 4.350 0.182 0.000 0.191 26 E C 2.212 178.834 176.600 0.037 0.000 0.985 26 E CA 1.151 57.603 56.400 0.087 0.000 0.801 26 E CB -0.179 29.563 29.700 0.070 0.000 0.750 26 E HN 0.363 nan 8.360 nan 0.000 0.452 27 M N 1.043 120.605 119.600 -0.063 0.000 2.117 27 M HA -0.148 4.441 4.480 0.182 0.000 0.262 27 M C 2.179 178.449 176.300 -0.049 0.000 1.065 27 M CA 1.345 56.528 55.300 -0.195 0.000 1.114 27 M CB -0.275 31.906 32.600 -0.698 0.000 1.361 27 M HN 0.122 nan 8.290 nan 0.000 0.408 28 I N 0.816 121.364 120.570 -0.036 0.000 2.928 28 I HA -0.143 4.137 4.170 0.182 0.000 0.266 28 I C 2.169 178.309 176.117 0.038 0.000 1.234 28 I CA 0.952 62.249 61.300 -0.005 0.000 1.483 28 I CB -0.484 37.433 38.000 -0.139 0.000 1.097 28 I HN 0.427 nan 8.210 nan 0.000 0.455 29 E N 1.425 121.667 120.200 0.070 0.000 2.086 29 E HA -0.226 4.233 4.350 0.182 0.000 0.200 29 E C -0.680 175.934 176.600 0.023 0.000 1.012 29 E CA 1.838 58.309 56.400 0.119 0.000 0.812 29 E CB -0.844 29.016 29.700 0.267 0.000 0.743 29 E HN 0.369 nan 8.360 nan 0.000 0.453 30 P HA -0.134 nan 4.420 nan 0.000 0.226 30 P C 0.453 177.634 177.300 -0.198 0.000 1.153 30 P CA 1.148 64.168 63.100 -0.133 0.000 0.777 30 P CB -0.204 31.353 31.700 -0.240 0.000 0.794 31 Y N -0.377 119.856 120.300 -0.113 0.000 2.544 31 Y HA 0.019 4.679 4.550 0.183 0.000 0.286 31 Y C 1.404 177.214 175.900 -0.149 0.000 1.141 31 Y CA 0.072 58.099 58.100 -0.121 0.000 1.299 31 Y CB -0.420 37.959 38.460 -0.135 0.000 1.030 31 Y HN -0.313 nan 8.280 nan 0.000 0.543 32 V N 2.853 122.725 119.914 -0.070 0.000 2.229 32 V HA 0.105 4.335 4.120 0.182 0.000 0.245 32 V C 0.004 176.060 176.094 -0.063 0.000 1.243 32 V CA -0.022 62.182 62.300 -0.159 0.000 1.176 32 V CB -0.861 30.688 31.823 -0.458 0.000 1.323 32 V HN 0.062 nan 8.190 nan 0.000 0.499 33 K N 3.791 124.169 120.400 -0.037 0.000 2.482 33 K HA 0.549 4.979 4.320 0.182 0.000 0.257 33 K C -2.979 173.613 176.600 -0.013 0.000 0.969 33 K CA -2.458 53.818 56.287 -0.018 0.000 0.842 33 K CB 2.282 34.769 32.500 -0.021 0.000 1.359 33 K HN 0.033 nan 8.250 nan 0.000 0.441 34 P HA 0.053 nan 4.420 nan 0.000 0.264 34 P C 0.647 177.944 177.300 -0.005 0.000 1.193 34 P CA 0.972 64.070 63.100 -0.004 0.000 0.763 34 P CB 0.357 32.056 31.700 -0.001 0.000 0.810 35 G N 1.470 110.266 108.800 -0.005 0.000 2.259 35 G HA2 -0.224 3.846 3.960 0.182 0.000 0.217 35 G HA3 -0.224 3.846 3.960 0.182 0.000 0.217 35 G C 0.146 175.043 174.900 -0.005 0.000 1.001 35 G CA -0.053 45.044 45.100 -0.004 0.000 0.627 35 G HN 0.667 nan 8.290 nan 0.000 0.501 36 V N 2.725 122.635 119.914 -0.006 0.000 2.811 36 V HA 0.591 4.820 4.120 0.182 0.000 0.302 36 V C 1.063 177.147 176.094 -0.018 0.000 1.063 36 V CA 0.657 62.953 62.300 -0.007 0.000 1.088 36 V CB 1.500 33.322 31.823 -0.002 0.000 0.982 36 V HN 1.332 nan 8.190 nan 0.000 0.485 37 S N 3.118 118.806 115.700 -0.021 0.000 2.586 37 S HA 0.203 4.783 4.470 0.182 0.000 0.274 37 S C 1.261 175.838 174.600 -0.038 0.000 1.281 37 S CA 0.108 58.293 58.200 -0.025 0.000 1.035 37 S CB 1.361 64.547 63.200 -0.022 0.000 0.962 37 S HN 1.109 nan 8.310 nan 0.000 0.512 38 T N 0.348 114.881 114.554 -0.035 0.000 2.833 38 T HA -0.021 4.439 4.350 0.182 0.000 0.269 38 T C 1.953 176.626 174.700 -0.045 0.000 1.054 38 T CA 1.244 63.319 62.100 -0.042 0.000 1.135 38 T CB -1.298 67.555 68.868 -0.024 0.000 0.869 38 T HN 0.840 nan 8.240 nan 0.000 0.466 39 G N 1.082 109.859 108.800 -0.039 0.000 2.446 39 G HA2 -0.242 3.828 3.960 0.182 0.000 0.217 39 G HA3 -0.242 3.828 3.960 0.182 0.000 0.217 39 G C 1.460 176.327 174.900 -0.056 0.000 1.168 39 G CA 0.917 45.991 45.100 -0.043 0.000 0.771 39 G HN 0.634 nan 8.290 nan 0.000 0.551 40 E N -0.115 120.050 120.200 -0.059 0.000 2.072 40 E HA -0.037 4.422 4.350 0.182 0.000 0.191 40 E C 2.629 179.156 176.600 -0.123 0.000 0.985 40 E CA 0.371 56.725 56.400 -0.077 0.000 0.801 40 E CB -0.166 29.498 29.700 -0.060 0.000 0.750 40 E HN 0.449 nan 8.360 nan 0.000 0.452 41 L N 1.247 122.396 121.223 -0.122 0.000 2.043 41 L HA -0.245 4.204 4.340 0.182 0.000 0.212 41 L C 2.615 179.397 176.870 -0.148 0.000 1.075 41 L CA 1.690 56.431 54.840 -0.165 0.000 0.752 41 L CB -0.631 41.342 42.059 -0.143 0.000 0.891 41 L HN 0.327 nan 8.230 nan 0.000 0.432 42 D N -0.025 120.317 120.400 -0.097 0.000 2.117 42 D HA -0.198 4.552 4.640 0.182 0.000 0.197 42 D C 2.195 178.451 176.300 -0.073 0.000 0.987 42 D CA 1.004 54.963 54.000 -0.069 0.000 0.829 42 D CB 0.182 40.957 40.800 -0.042 0.000 0.961 42 D HN 0.196 nan 8.370 nan 0.000 0.460 43 R N 0.494 120.945 120.500 -0.083 0.000 2.091 43 R HA -0.091 4.359 4.340 0.182 0.000 0.238 43 R C 2.653 178.894 176.300 -0.098 0.000 1.136 43 R CA 0.504 56.558 56.100 -0.077 0.000 0.959 43 R CB -0.939 29.318 30.300 -0.072 0.000 0.856 43 R HN 0.411 nan 8.270 nan 0.000 0.437 44 I N 0.284 120.754 120.570 -0.167 0.000 2.226 44 I HA -0.329 3.951 4.170 0.182 0.000 0.245 44 I C 2.513 178.537 176.117 -0.156 0.000 1.100 44 I CA 1.175 62.329 61.300 -0.244 0.000 1.374 44 I CB -0.389 37.296 38.000 -0.524 0.000 1.057 44 I HN 0.110 nan 8.210 nan 0.000 0.413 45 C N 0.231 119.452 119.300 -0.131 0.000 2.432 45 C HA -0.175 4.395 4.460 0.182 0.000 0.277 45 C C 2.726 177.727 174.990 0.019 0.000 1.249 45 C CA 1.169 60.159 59.018 -0.046 0.000 1.725 45 C CB -1.468 26.244 27.740 -0.047 0.000 2.028 45 C HN 0.571 nan 8.230 nan 0.000 0.477 46 N N 0.719 119.412 118.700 -0.011 0.000 2.142 46 N HA -0.150 4.700 4.740 0.182 0.000 0.186 46 N C 1.123 176.635 175.510 0.003 0.000 1.023 46 N CA 1.422 54.470 53.050 -0.004 0.000 0.852 46 N CB -0.268 38.210 38.487 -0.015 0.000 0.998 46 N HN 0.462 nan 8.380 nan 0.000 0.424 47 D N -0.073 120.328 120.400 0.002 0.000 2.123 47 D HA -0.177 4.572 4.640 0.182 0.000 0.196 47 D C 1.625 177.949 176.300 0.038 0.000 0.992 47 D CA 0.862 54.867 54.000 0.010 0.000 0.833 47 D CB -0.530 40.271 40.800 0.001 0.000 0.954 47 D HN 0.370 nan 8.370 nan 0.000 0.455 48 Y N 1.107 121.360 120.300 -0.079 0.000 2.145 48 Y HA -0.129 4.529 4.550 0.181 0.000 0.286 48 Y C 2.242 178.090 175.900 -0.088 0.000 1.145 48 Y CA 1.106 59.159 58.100 -0.078 0.000 1.148 48 Y CB -0.354 38.064 38.460 -0.071 0.000 0.981 48 Y HN -0.090 nan 8.280 nan 0.000 0.507 49 I N -1.373 119.194 120.570 -0.005 0.000 2.163 49 I HA -0.299 3.981 4.170 0.182 0.000 0.240 49 I C 2.185 178.219 176.117 -0.138 0.000 1.081 49 I CA 1.327 62.570 61.300 -0.094 0.000 1.353 49 I CB -0.522 37.463 38.000 -0.025 0.000 1.054 49 I HN 0.025 nan 8.210 nan 0.000 0.407 50 V N 0.997 120.862 119.914 -0.082 0.000 2.307 50 V HA -0.212 4.017 4.120 0.182 0.000 0.245 50 V C 1.963 178.013 176.094 -0.072 0.000 1.045 50 V CA 1.908 64.174 62.300 -0.055 0.000 1.024 50 V CB -0.732 31.078 31.823 -0.022 0.000 0.651 50 V HN 0.431 nan 8.190 nan 0.000 0.449 51 N N -0.411 118.225 118.700 -0.106 0.000 2.387 51 N HA -0.021 4.829 4.740 0.182 0.000 0.176 51 N C 1.791 177.144 175.510 -0.263 0.000 1.022 51 N CA 0.924 53.919 53.050 -0.093 0.000 0.883 51 N CB 0.080 38.544 38.487 -0.038 0.000 1.019 51 N HN 0.591 nan 8.380 nan 0.000 0.435 52 E N 0.459 120.410 120.200 -0.415 0.000 2.162 52 E HA 0.090 4.549 4.350 0.182 0.000 0.193 52 E C 1.288 177.400 176.600 -0.813 0.000 0.953 52 E CA 0.310 56.362 56.400 -0.579 0.000 0.849 52 E CB 0.036 29.404 29.700 -0.553 0.000 0.810 52 E HN 0.324 nan 8.360 nan 0.000 0.470 53 Q N 0.281 119.648 119.800 -0.722 0.000 2.432 53 Q HA -0.012 4.438 4.340 0.182 0.000 0.205 53 Q C -0.416 175.354 176.000 -0.383 0.000 0.945 53 Q CA 0.177 55.668 55.803 -0.520 0.000 0.924 53 Q CB 0.203 28.718 28.738 -0.371 0.000 1.016 53 Q HN 0.342 nan 8.270 nan 0.000 0.503 54 H N -1.365 117.628 119.070 -0.129 0.000 2.655 54 H HA -0.183 4.482 4.556 0.182 0.000 0.313 54 H C -0.117 175.165 175.328 -0.076 0.000 1.141 54 H CA 0.872 56.869 56.048 -0.085 0.000 1.138 54 H CB -1.861 27.860 29.762 -0.067 0.000 1.446 54 H HN 0.406 nan 8.280 nan 0.000 0.415 55 A N -0.457 122.340 122.820 -0.039 0.000 2.468 55 A HA 0.845 5.275 4.320 0.182 0.000 0.270 55 A C -0.069 177.483 177.584 -0.052 0.000 1.217 55 A CA -0.209 51.800 52.037 -0.048 0.000 0.908 55 A CB 1.912 20.866 19.000 -0.076 0.000 1.423 55 A HN 0.094 nan 8.150 nan 0.000 0.459 56 V N -0.067 119.803 119.914 -0.073 0.000 2.876 56 V HA 0.515 4.744 4.120 0.182 0.000 0.312 56 V C 0.411 176.448 176.094 -0.096 0.000 1.085 56 V CA -0.550 61.708 62.300 -0.069 0.000 0.945 56 V CB 1.918 33.705 31.823 -0.059 0.000 1.017 56 V HN 0.973 nan 8.190 nan 0.000 0.428 57 S N 2.589 118.248 115.700 -0.069 0.000 2.498 57 S HA 0.268 4.847 4.470 0.182 0.000 0.281 57 S C 1.349 175.880 174.600 -0.114 0.000 1.265 57 S CA 0.154 58.305 58.200 -0.082 0.000 1.071 57 S CB 0.938 64.121 63.200 -0.029 0.000 0.894 57 S HN 1.105 nan 8.310 nan 0.000 0.491 58 A N 4.451 127.128 122.820 -0.238 0.000 2.019 58 A HA -0.049 4.380 4.320 0.182 0.000 0.219 58 A C 2.203 179.692 177.584 -0.160 0.000 1.164 58 A CA 1.455 53.298 52.037 -0.323 0.000 0.644 58 A CB -1.039 17.532 19.000 -0.714 0.000 0.805 58 A HN 0.968 nan 8.150 nan 0.000 0.449 59 C N -1.353 117.897 119.300 -0.084 0.000 2.475 59 C HA 0.157 4.727 4.460 0.182 0.000 0.279 59 C C 1.162 176.304 174.990 0.253 0.000 1.322 59 C CA -0.382 58.690 59.018 0.089 0.000 1.734 59 C CB -1.502 26.220 27.740 -0.030 0.000 2.005 59 C HN 0.569 nan 8.230 nan 0.000 0.495 60 L N 1.859 123.185 121.223 0.173 0.000 2.530 60 L HA 0.445 4.894 4.340 0.182 0.000 0.273 60 L C 1.175 178.148 176.870 0.171 0.000 1.141 60 L CA 1.491 56.425 54.840 0.156 0.000 0.905 60 L CB -0.480 41.622 42.059 0.072 0.000 1.202 60 L HN 0.564 nan 8.230 nan 0.000 0.473 61 G N 3.465 112.374 108.800 0.181 0.000 2.241 61 G HA2 -0.362 3.708 3.960 0.182 0.000 0.244 61 G HA3 -0.362 3.708 3.960 0.182 0.000 0.244 61 G C 0.194 175.268 174.900 0.290 0.000 0.998 61 G CA 0.233 45.444 45.100 0.186 0.000 0.621 61 G HN 0.729 nan 8.290 nan 0.000 0.519 62 Y N 3.049 123.495 120.300 0.244 0.000 2.677 62 Y HA 0.323 4.957 4.550 0.140 0.000 0.335 62 Y C 1.591 177.763 175.900 0.453 0.000 1.162 62 Y CA 1.181 59.485 58.100 0.340 0.000 1.483 62 Y CB -0.683 37.991 38.460 0.357 0.000 1.209 62 Y HN 0.525 nan 8.280 nan 0.000 0.528 63 H N 3.498 122.440 119.070 -0.213 0.000 2.781 63 H HA -0.252 4.418 4.556 0.190 0.000 0.301 63 H C 1.366 176.834 175.328 0.233 0.000 1.124 63 H CA 0.549 56.543 56.048 -0.090 0.000 1.154 63 H CB -1.311 28.322 29.762 -0.214 0.000 1.355 63 H HN 1.152 nan 8.280 nan 0.000 0.385 64 G N -0.575 108.419 108.800 0.324 0.000 2.157 64 G HA2 -0.365 3.705 3.960 0.182 0.000 0.248 64 G HA3 -0.365 3.705 3.960 0.182 0.000 0.248 64 G C -0.040 175.053 174.900 0.323 0.000 0.979 64 G CA 0.198 45.487 45.100 0.316 0.000 0.650 64 G HN 0.596 nan 8.290 nan 0.000 0.529 65 Y N 2.678 123.032 120.300 0.091 0.000 2.632 65 Y HA 0.383 5.048 4.550 0.192 0.000 0.329 65 Y C -0.445 175.323 175.900 -0.221 0.000 1.174 65 Y CA -0.757 57.090 58.100 -0.422 0.000 1.469 65 Y CB 1.148 39.225 38.460 -0.637 0.000 1.242 65 Y HN 0.062 nan 8.280 nan 0.000 0.540 66 P HA -0.028 nan 4.420 nan 0.000 0.231 66 P C -0.427 176.606 177.300 -0.444 0.000 1.168 66 P CA 1.096 63.896 63.100 -0.499 0.000 0.779 66 P CB 0.629 32.076 31.700 -0.422 0.000 0.844 67 K N -1.219 118.778 120.400 -0.672 0.000 2.331 67 K HA 0.418 4.847 4.320 0.182 0.000 0.238 67 K C 1.064 177.739 176.600 0.125 0.000 1.058 67 K CA -0.694 55.471 56.287 -0.203 0.000 0.871 67 K CB 0.954 33.342 32.500 -0.187 0.000 1.292 67 K HN -0.319 nan 8.250 nan 0.000 0.470 68 S N -0.228 115.528 115.700 0.094 0.000 2.470 68 S HA 0.037 4.616 4.470 0.182 0.000 0.222 68 S C 0.798 175.447 174.600 0.082 0.000 1.024 68 S CA 0.021 58.270 58.200 0.081 0.000 0.931 68 S CB 0.205 63.418 63.200 0.022 0.000 0.791 68 S HN 0.467 nan 8.310 nan 0.000 0.513 69 V N -1.935 118.038 119.914 0.099 0.000 3.130 69 V HA 0.662 4.892 4.120 0.182 0.000 0.310 69 V C -0.974 175.170 176.094 0.084 0.000 1.158 69 V CA -1.422 60.908 62.300 0.051 0.000 1.029 69 V CB 1.242 33.078 31.823 0.021 0.000 1.057 69 V HN 0.081 nan 8.190 nan 0.000 0.436 70 C N 2.404 121.714 119.300 0.017 0.000 2.295 70 C HA 0.752 5.321 4.460 0.182 0.000 0.331 70 C C 0.041 175.062 174.990 0.051 0.000 1.280 70 C CA -0.343 58.703 59.018 0.047 0.000 1.746 70 C CB -0.486 27.259 27.740 0.009 0.000 2.328 70 C HN 0.728 nan 8.230 nan 0.000 0.521 71 I N 3.059 123.665 120.570 0.059 0.000 2.410 71 I HA 0.324 4.604 4.170 0.182 0.000 0.286 71 I C -0.215 175.921 176.117 0.032 0.000 1.009 71 I CA 0.283 61.602 61.300 0.030 0.000 1.111 71 I CB 1.347 39.349 38.000 0.004 0.000 1.262 71 I HN 0.575 nan 8.210 nan 0.000 0.443 72 S N 7.101 122.812 115.700 0.019 0.000 2.552 72 S HA 0.645 5.224 4.470 0.182 0.000 0.314 72 S C -0.378 174.221 174.600 -0.002 0.000 1.099 72 S CA -0.511 57.694 58.200 0.009 0.000 1.070 72 S CB 1.515 64.708 63.200 -0.012 0.000 0.998 72 S HN 0.361 nan 8.310 nan 0.000 0.474 73 I N 3.437 124.007 120.570 0.001 0.000 2.404 73 I HA 0.359 4.639 4.170 0.182 0.000 0.293 73 I C 0.538 176.649 176.117 -0.009 0.000 0.992 73 I CA -0.625 60.673 61.300 -0.002 0.000 1.149 73 I CB 1.113 39.115 38.000 0.002 0.000 1.315 73 I HN 0.587 nan 8.210 nan 0.000 0.446 74 N N 4.200 122.891 118.700 -0.016 0.000 1.518 74 N HA -0.310 4.540 4.740 0.182 0.000 0.146 74 N C 1.358 176.851 175.510 -0.028 0.000 0.621 74 N CA 2.110 55.147 53.050 -0.022 0.000 1.108 74 N CB -0.702 37.778 38.487 -0.012 0.000 1.310 74 N HN 0.840 nan 8.380 nan 0.000 0.457 75 E N 2.674 122.863 120.200 -0.019 0.000 2.418 75 E HA -0.001 4.458 4.350 0.182 0.000 0.197 75 E C 0.276 176.866 176.600 -0.016 0.000 1.026 75 E CA 0.464 56.853 56.400 -0.018 0.000 0.862 75 E CB -0.268 29.427 29.700 -0.008 0.000 0.799 75 E HN 0.378 nan 8.360 nan 0.000 0.518 76 V N 2.473 122.380 119.914 -0.013 0.000 2.479 76 V HA -0.050 4.179 4.120 0.182 0.000 0.281 76 V C 1.642 177.713 176.094 -0.038 0.000 1.031 76 V CA -0.096 62.197 62.300 -0.010 0.000 1.038 76 V CB 1.311 33.138 31.823 0.007 0.000 0.981 76 V HN 0.029 nan 8.190 nan 0.000 0.478 77 V N 4.139 124.019 119.914 -0.056 0.000 2.446 77 V HA -0.021 4.209 4.120 0.182 0.000 0.244 77 V C 0.806 176.801 176.094 -0.165 0.000 1.039 77 V CA 1.510 63.751 62.300 -0.099 0.000 1.045 77 V CB 0.154 31.923 31.823 -0.089 0.000 0.681 77 V HN 1.097 nan 8.190 nan 0.000 0.459 78 C N -3.089 116.090 119.300 -0.202 0.000 3.275 78 C HA 0.545 5.114 4.460 0.182 0.000 0.340 78 C C 0.302 175.227 174.990 -0.107 0.000 1.366 78 C CA -0.632 58.224 59.018 -0.270 0.000 1.227 78 C CB 0.715 28.066 27.740 -0.647 0.000 1.512 78 C HN 0.681 nan 8.230 nan 0.000 0.461 79 H N -0.686 118.352 119.070 -0.054 0.000 2.958 79 H HA -0.136 4.522 4.556 0.171 0.000 0.274 79 H C 0.988 176.399 175.328 0.139 0.000 1.184 79 H CA 0.512 56.592 56.048 0.052 0.000 1.143 79 H CB -1.247 28.637 29.762 0.203 0.000 1.297 79 H HN 1.277 nan 8.280 nan 0.000 0.356 80 G N 1.097 110.007 108.800 0.182 0.000 2.272 80 G HA2 0.316 4.385 3.960 0.182 0.000 0.247 80 G HA3 0.316 4.385 3.960 0.182 0.000 0.247 80 G C 0.324 175.319 174.900 0.159 0.000 1.272 80 G CA -0.249 44.936 45.100 0.142 0.000 0.921 80 G HN 0.353 nan 8.290 nan 0.000 0.495 81 I N 4.497 125.147 120.570 0.133 0.000 2.312 81 I HA 0.149 4.428 4.170 0.182 0.000 0.291 81 I C -1.857 174.273 176.117 0.022 0.000 1.031 81 I CA -1.830 59.510 61.300 0.067 0.000 1.293 81 I CB 1.596 39.587 38.000 -0.015 0.000 1.403 81 I HN 0.263 nan 8.210 nan 0.000 0.484 82 P HA -0.032 nan 4.420 nan 0.000 0.263 82 P C -1.065 176.217 177.300 -0.028 0.000 1.175 82 P CA 0.423 63.516 63.100 -0.011 0.000 0.761 82 P CB 0.406 32.094 31.700 -0.019 0.000 0.794 83 D N 1.032 121.419 120.400 -0.021 0.000 2.947 83 D HA 0.159 4.909 4.640 0.182 0.000 0.224 83 D C 0.112 176.400 176.300 -0.020 0.000 1.230 83 D CA -0.450 53.538 54.000 -0.021 0.000 0.871 83 D CB 0.983 41.777 40.800 -0.010 0.000 1.671 83 D HN 0.079 nan 8.370 nan 0.000 0.507 84 D N 1.931 122.318 120.400 -0.021 0.000 2.263 84 D HA -0.015 4.735 4.640 0.182 0.000 0.208 84 D C 1.474 177.766 176.300 -0.014 0.000 0.971 84 D CA 0.899 54.887 54.000 -0.020 0.000 0.867 84 D CB 0.093 40.882 40.800 -0.020 0.000 0.929 84 D HN 0.400 nan 8.370 nan 0.000 0.492 85 A N -0.314 122.499 122.820 -0.010 0.000 2.238 85 A HA 0.059 4.488 4.320 0.182 0.000 0.210 85 A C 1.136 178.717 177.584 -0.005 0.000 1.179 85 A CA -0.016 52.017 52.037 -0.006 0.000 0.827 85 A CB 0.106 19.104 19.000 -0.003 0.000 0.856 85 A HN -0.088 nan 8.150 nan 0.000 0.488 86 K N 1.204 121.601 120.400 -0.006 0.000 2.263 86 K HA 0.542 4.971 4.320 0.182 0.000 0.282 86 K C -0.980 175.615 176.600 -0.008 0.000 1.089 86 K CA -0.072 56.212 56.287 -0.004 0.000 0.907 86 K CB -0.130 32.370 32.500 -0.001 0.000 1.148 86 K HN 0.322 nan 8.250 nan 0.000 0.470 87 L N 5.292 126.511 121.223 -0.006 0.000 2.322 87 L HA 0.445 4.895 4.340 0.182 0.000 0.279 87 L C 0.034 176.900 176.870 -0.008 0.000 1.036 87 L CA -1.093 53.742 54.840 -0.008 0.000 0.807 87 L CB 1.054 43.109 42.059 -0.006 0.000 1.226 87 L HN 0.373 nan 8.230 nan 0.000 0.433 88 L N 3.460 124.676 121.223 -0.012 0.000 2.397 88 L HA 0.339 4.789 4.340 0.182 0.000 0.271 88 L C 0.149 177.016 176.870 -0.005 0.000 1.148 88 L CA -0.153 54.680 54.840 -0.010 0.000 0.825 88 L CB 0.669 42.717 42.059 -0.019 0.000 1.117 88 L HN 0.684 nan 8.230 nan 0.000 0.456 89 K N 0.313 120.713 120.400 -0.001 0.000 2.443 89 K HA 0.362 4.791 4.320 0.182 0.000 0.251 89 K C -1.115 175.488 176.600 0.005 0.000 0.972 89 K CA -1.026 55.261 56.287 0.002 0.000 0.833 89 K CB 1.790 34.292 32.500 0.002 0.000 1.317 89 K HN 0.338 nan 8.250 nan 0.000 0.441 90 D N 0.318 120.721 120.400 0.006 0.000 2.648 90 D HA 0.080 4.829 4.640 0.182 0.000 0.229 90 D C 1.154 177.459 176.300 0.010 0.000 1.119 90 D CA 2.944 56.949 54.000 0.008 0.000 0.850 90 D CB 0.143 40.947 40.800 0.007 0.000 1.169 90 D HN 0.815 nan 8.370 nan 0.000 0.489 91 G N 2.810 111.618 108.800 0.013 0.000 2.205 91 G HA2 -0.277 3.793 3.960 0.182 0.000 0.261 91 G HA3 -0.277 3.793 3.960 0.182 0.000 0.261 91 G C 0.098 175.005 174.900 0.013 0.000 0.980 91 G CA 0.201 45.309 45.100 0.013 0.000 0.632 91 G HN 0.638 nan 8.290 nan 0.000 0.533 92 D N 0.841 121.249 120.400 0.013 0.000 2.399 92 D HA 0.474 5.223 4.640 0.182 0.000 0.241 92 D C 1.269 177.580 176.300 0.019 0.000 1.133 92 D CA 0.315 54.322 54.000 0.012 0.000 0.890 92 D CB 0.862 41.668 40.800 0.010 0.000 1.201 92 D HN 0.746 nan 8.370 nan 0.000 0.432 93 I N -1.545 119.030 120.570 0.009 0.000 2.412 93 I HA 0.597 4.876 4.170 0.182 0.000 0.296 93 I C -0.828 175.297 176.117 0.014 0.000 0.987 93 I CA -0.847 60.459 61.300 0.011 0.000 1.180 93 I CB 1.684 39.674 38.000 -0.016 0.000 1.340 93 I HN -0.120 nan 8.210 nan 0.000 0.455 94 V N 5.443 125.386 119.914 0.047 0.000 2.569 94 V HA 0.357 4.586 4.120 0.182 0.000 0.301 94 V C -0.369 175.783 176.094 0.097 0.000 1.044 94 V CA -0.589 61.749 62.300 0.063 0.000 0.874 94 V CB 1.566 33.431 31.823 0.070 0.000 1.002 94 V HN 0.880 nan 8.190 nan 0.000 0.424 95 N N 4.778 123.491 118.700 0.022 0.000 2.479 95 N HA 0.532 5.382 4.740 0.182 0.000 0.285 95 N C -1.202 174.349 175.510 0.068 0.000 1.075 95 N CA -0.335 52.714 53.050 -0.002 0.000 0.967 95 N CB 1.449 39.884 38.487 -0.086 0.000 1.137 95 N HN 0.648 nan 8.380 nan 0.000 0.472 96 I N 2.040 122.696 120.570 0.143 0.000 2.389 96 I HA 0.159 4.438 4.170 0.182 0.000 0.288 96 I C -0.586 175.576 176.117 0.075 0.000 0.999 96 I CA -0.810 60.556 61.300 0.112 0.000 1.129 96 I CB 1.685 39.767 38.000 0.138 0.000 1.288 96 I HN 0.373 nan 8.210 nan 0.000 0.444 97 D N 6.513 126.940 120.400 0.045 0.000 2.381 97 D HA 0.443 5.193 4.640 0.182 0.000 0.235 97 D C -1.001 175.326 176.300 0.045 0.000 1.068 97 D CA -0.216 53.811 54.000 0.045 0.000 0.832 97 D CB 1.871 42.703 40.800 0.053 0.000 1.101 97 D HN 0.087 nan 8.370 nan 0.000 0.515 98 V N 3.351 123.294 119.914 0.049 0.000 2.513 98 V HA 0.609 4.838 4.120 0.182 0.000 0.299 98 V C 0.106 176.205 176.094 0.009 0.000 1.035 98 V CA -0.504 61.812 62.300 0.027 0.000 0.889 98 V CB 2.057 33.903 31.823 0.039 0.000 0.988 98 V HN 0.638 nan 8.190 nan 0.000 0.440 99 T N 3.590 118.103 114.554 -0.069 0.000 2.928 99 T HA 0.604 5.063 4.350 0.182 0.000 0.296 99 T C -0.765 173.802 174.700 -0.222 0.000 1.000 99 T CA -0.416 61.573 62.100 -0.185 0.000 0.989 99 T CB 1.780 70.376 68.868 -0.452 0.000 1.005 99 T HN 0.332 nan 8.240 nan 0.000 0.442 100 V N 4.071 123.873 119.914 -0.188 0.000 2.628 100 V HA 0.591 4.820 4.120 0.182 0.000 0.306 100 V C -0.386 175.542 176.094 -0.277 0.000 1.045 100 V CA -0.948 61.240 62.300 -0.186 0.000 0.905 100 V CB 1.886 33.651 31.823 -0.097 0.000 0.997 100 V HN 0.787 nan 8.190 nan 0.000 0.436 101 I N 3.868 124.246 120.570 -0.320 0.000 2.377 101 I HA 0.618 4.897 4.170 0.182 0.000 0.293 101 I C -0.364 175.649 176.117 -0.173 0.000 0.987 101 I CA -0.590 60.486 61.300 -0.374 0.000 1.185 101 I CB 1.617 39.320 38.000 -0.495 0.000 1.341 101 I HN 0.428 nan 8.210 nan 0.000 0.455 102 K N 4.622 124.964 120.400 -0.096 0.000 2.535 102 K HA 0.286 4.715 4.320 0.182 0.000 0.250 102 K C -0.488 176.138 176.600 0.043 0.000 0.948 102 K CA -0.368 55.904 56.287 -0.025 0.000 0.796 102 K CB 0.966 33.457 32.500 -0.015 0.000 1.216 102 K HN 0.500 nan 8.250 nan 0.000 0.432 103 D N 3.576 124.002 120.400 0.042 0.000 2.772 103 D HA -0.183 4.567 4.640 0.182 0.000 0.233 103 D C 0.646 177.043 176.300 0.161 0.000 1.143 103 D CA 2.558 56.613 54.000 0.092 0.000 0.700 103 D CB -1.086 39.776 40.800 0.102 0.000 1.076 103 D HN 1.049 nan 8.370 nan 0.000 0.430 104 G N -2.009 106.816 108.800 0.042 0.000 2.176 104 G HA2 -0.284 3.785 3.960 0.182 0.000 0.253 104 G HA3 -0.284 3.785 3.960 0.182 0.000 0.253 104 G C 0.248 175.004 174.900 -0.240 0.000 0.979 104 G CA 0.205 45.253 45.100 -0.086 0.000 0.641 104 G HN 0.448 nan 8.290 nan 0.000 0.530 105 F N 0.340 120.267 119.950 -0.038 0.000 2.546 105 F HA 0.720 5.356 4.527 0.182 0.000 0.320 105 F C 0.520 176.277 175.800 -0.072 0.000 1.076 105 F CA -0.992 57.022 58.000 0.024 0.000 0.928 105 F CB 1.588 40.605 39.000 0.029 0.000 1.189 105 F HN 0.036 nan 8.300 nan 0.000 0.465 106 H N 0.279 119.415 119.070 0.111 0.000 2.467 106 H HA 0.604 5.301 4.556 0.235 0.000 0.331 106 H C 0.172 175.511 175.328 0.019 0.000 1.120 106 H CA -0.625 55.409 56.048 -0.024 0.000 1.270 106 H CB 1.386 31.090 29.762 -0.097 0.000 1.466 106 H HN 0.731 nan 8.280 nan 0.000 0.504 107 G N 1.416 110.243 108.800 0.046 0.000 2.609 107 G HA2 0.412 4.482 3.960 0.182 0.000 0.308 107 G HA3 0.412 4.482 3.960 0.182 0.000 0.308 107 G C -1.332 173.588 174.900 0.034 0.000 1.369 107 G CA -0.491 44.639 45.100 0.050 0.000 0.958 107 G HN 0.599 nan 8.290 nan 0.000 0.499 108 D N 0.390 120.838 120.400 0.080 0.000 2.686 108 D HA 0.631 5.381 4.640 0.182 0.000 0.249 108 D C -0.642 175.728 176.300 0.116 0.000 1.260 108 D CA -0.233 53.833 54.000 0.110 0.000 0.910 108 D CB 2.112 43.040 40.800 0.213 0.000 1.323 108 D HN 0.390 nan 8.370 nan 0.000 0.561 109 T N 1.077 115.687 114.554 0.095 0.000 2.840 109 T HA 0.704 5.163 4.350 0.182 0.000 0.317 109 T C -1.615 173.104 174.700 0.031 0.000 1.401 109 T CA -0.364 61.776 62.100 0.065 0.000 1.028 109 T CB 1.039 69.962 68.868 0.092 0.000 1.317 109 T HN 0.434 nan 8.240 nan 0.000 0.495 110 S N 2.097 117.778 115.700 -0.033 0.000 2.607 110 S HA 0.897 5.477 4.470 0.182 0.000 0.273 110 S C -1.417 173.069 174.600 -0.191 0.000 1.148 110 S CA -0.838 57.322 58.200 -0.067 0.000 0.833 110 S CB 2.055 65.222 63.200 -0.056 0.000 1.130 110 S HN 1.135 nan 8.310 nan 0.000 0.470 111 K N 0.279 120.501 120.400 -0.297 0.000 2.522 111 K HA 0.623 5.052 4.320 0.182 0.000 0.275 111 K C -1.224 174.909 176.600 -0.779 0.000 1.006 111 K CA -1.120 54.764 56.287 -0.672 0.000 0.890 111 K CB 1.212 33.423 32.500 -0.481 0.000 1.475 111 K HN 0.477 nan 8.250 nan 0.000 0.441 112 M N 1.678 120.592 119.600 -1.143 0.000 2.277 112 M HA 0.410 4.999 4.480 0.182 0.000 0.350 112 M C -1.090 174.845 176.300 -0.608 0.000 1.180 112 M CA -0.375 54.543 55.300 -0.635 0.000 1.103 112 M CB 0.073 32.366 32.600 -0.513 0.000 1.577 112 M HN 0.572 nan 8.290 nan 0.000 0.459 113 F N 2.474 122.352 119.950 -0.119 0.000 2.495 113 F HA 0.577 5.212 4.527 0.180 0.000 0.327 113 F C 0.023 175.801 175.800 -0.036 0.000 1.103 113 F CA -0.638 57.332 58.000 -0.051 0.000 0.949 113 F CB 1.133 40.109 39.000 -0.040 0.000 1.142 113 F HN 0.356 nan 8.300 nan 0.000 0.457 114 I N 3.491 124.146 120.570 0.141 0.000 2.336 114 I HA 0.378 4.657 4.170 0.182 0.000 0.292 114 I C -0.712 175.460 176.117 0.091 0.000 0.991 114 I CA -0.843 60.510 61.300 0.088 0.000 1.227 114 I CB 1.450 39.482 38.000 0.052 0.000 1.366 114 I HN 0.218 nan 8.210 nan 0.000 0.466 115 V N 6.427 126.379 119.914 0.064 0.000 2.407 115 V HA 0.654 4.884 4.120 0.182 0.000 0.278 115 V C 0.921 177.033 176.094 0.030 0.000 1.037 115 V CA 0.213 62.539 62.300 0.044 0.000 0.900 115 V CB 0.476 32.315 31.823 0.026 0.000 0.983 115 V HN 1.107 nan 8.190 nan 0.000 0.459 116 G N 4.607 113.422 108.800 0.025 0.000 2.566 116 G HA2 -0.295 3.775 3.960 0.182 0.000 0.280 116 G HA3 -0.295 3.775 3.960 0.182 0.000 0.280 116 G C 0.193 175.105 174.900 0.020 0.000 1.225 116 G CA 0.354 45.464 45.100 0.018 0.000 0.966 116 G HN 0.860 nan 8.290 nan 0.000 0.560 117 K N 2.716 123.125 120.400 0.016 0.000 2.382 117 K HA 0.265 4.694 4.320 0.182 0.000 0.286 117 K C -1.749 174.863 176.600 0.019 0.000 1.062 117 K CA -0.784 55.512 56.287 0.016 0.000 1.000 117 K CB 0.374 32.881 32.500 0.013 0.000 0.954 117 K HN 0.312 nan 8.250 nan 0.000 0.470 118 P HA -0.026 nan 4.420 nan 0.000 0.268 118 P C -0.443 176.869 177.300 0.020 0.000 1.205 118 P CA -0.184 62.930 63.100 0.023 0.000 0.771 118 P CB 0.723 32.438 31.700 0.026 0.000 0.858 119 T N -0.441 114.125 114.554 0.020 0.000 2.922 119 T HA 0.245 4.704 4.350 0.182 0.000 0.285 119 T C 1.373 176.087 174.700 0.024 0.000 1.005 119 T CA -0.600 61.511 62.100 0.020 0.000 1.061 119 T CB 0.407 69.286 68.868 0.017 0.000 1.007 119 T HN 0.037 nan 8.240 nan 0.000 0.502 120 I N 1.650 122.236 120.570 0.026 0.000 2.286 120 I HA -0.053 4.227 4.170 0.182 0.000 0.248 120 I C 2.387 178.530 176.117 0.044 0.000 1.115 120 I CA 1.312 62.632 61.300 0.032 0.000 1.392 120 I CB -0.668 37.349 38.000 0.029 0.000 1.065 120 I HN 0.699 nan 8.210 nan 0.000 0.418 121 M N 0.271 119.897 119.600 0.044 0.000 2.156 121 M HA 0.048 4.637 4.480 0.182 0.000 0.264 121 M C 2.213 178.536 176.300 0.039 0.000 1.067 121 M CA 1.772 57.109 55.300 0.060 0.000 1.131 121 M CB -1.307 31.327 32.600 0.058 0.000 1.368 121 M HN 0.193 nan 8.290 nan 0.000 0.416 122 G N -0.285 108.525 108.800 0.017 0.000 2.459 122 G HA2 -0.278 3.791 3.960 0.182 0.000 0.217 122 G HA3 -0.278 3.791 3.960 0.182 0.000 0.217 122 G C 1.481 176.389 174.900 0.013 0.000 1.183 122 G CA 1.084 46.184 45.100 -0.000 0.000 0.776 122 G HN 0.523 nan 8.290 nan 0.000 0.552 123 E N 0.825 121.043 120.200 0.029 0.000 2.097 123 E HA -0.207 4.253 4.350 0.182 0.000 0.196 123 E C 2.470 179.101 176.600 0.052 0.000 1.000 123 E CA 1.399 57.821 56.400 0.038 0.000 0.804 123 E CB -0.258 29.464 29.700 0.036 0.000 0.740 123 E HN 0.518 nan 8.360 nan 0.000 0.454 124 R N 0.017 120.560 120.500 0.071 0.000 2.062 124 R HA -0.147 4.303 4.340 0.182 0.000 0.231 124 R C 2.745 179.135 176.300 0.149 0.000 1.136 124 R CA 1.489 57.662 56.100 0.122 0.000 0.948 124 R CB -0.575 29.822 30.300 0.163 0.000 0.845 124 R HN 0.221 nan 8.270 nan 0.000 0.430 125 L N 0.844 122.102 121.223 0.058 0.000 2.043 125 L HA -0.228 4.222 4.340 0.182 0.000 0.212 125 L C 2.142 178.980 176.870 -0.054 0.000 1.075 125 L CA 1.799 56.531 54.840 -0.181 0.000 0.752 125 L CB -0.693 41.136 42.059 -0.383 0.000 0.891 125 L HN 0.384 nan 8.230 nan 0.000 0.432 126 C N -0.685 118.623 119.300 0.015 0.000 2.446 126 C HA -0.116 4.454 4.460 0.182 0.000 0.277 126 C C 2.901 177.955 174.990 0.108 0.000 1.275 126 C CA 1.042 60.131 59.018 0.120 0.000 1.727 126 C CB -0.997 26.809 27.740 0.110 0.000 2.010 126 C HN 0.596 nan 8.230 nan 0.000 0.486 127 R N 0.743 121.269 120.500 0.043 0.000 2.081 127 R HA -0.084 4.365 4.340 0.182 0.000 0.235 127 R C 2.052 178.346 176.300 -0.010 0.000 1.131 127 R CA 1.506 57.591 56.100 -0.026 0.000 0.960 127 R CB -0.219 30.092 30.300 0.018 0.000 0.856 127 R HN 0.364 nan 8.270 nan 0.000 0.436 128 I N 0.796 121.438 120.570 0.119 0.000 2.252 128 I HA -0.208 4.071 4.170 0.182 0.000 0.245 128 I C 2.035 178.286 176.117 0.223 0.000 1.102 128 I CA 1.527 62.980 61.300 0.255 0.000 1.385 128 I CB -1.228 36.987 38.000 0.358 0.000 1.064 128 I HN 0.265 nan 8.210 nan 0.000 0.414 129 T N 0.296 114.917 114.554 0.113 0.000 2.708 129 T HA -0.266 4.194 4.350 0.182 0.000 0.266 129 T C 1.859 176.502 174.700 -0.095 0.000 1.037 129 T CA 1.540 63.689 62.100 0.082 0.000 1.146 129 T CB -0.287 68.654 68.868 0.123 0.000 0.865 129 T HN 0.371 nan 8.240 nan 0.000 0.435 130 Q N 0.438 119.966 119.800 -0.453 0.000 2.096 130 Q HA -0.206 4.244 4.340 0.182 0.000 0.204 130 Q C 2.347 177.914 176.000 -0.722 0.000 0.982 130 Q CA 1.636 56.822 55.803 -1.029 0.000 0.850 130 Q CB -0.103 27.686 28.738 -1.581 0.000 0.901 130 Q HN 0.347 nan 8.270 nan 0.000 0.422 131 E N 0.220 120.177 120.200 -0.406 0.000 2.118 131 E HA -0.170 4.290 4.350 0.182 0.000 0.195 131 E C 1.898 178.341 176.600 -0.261 0.000 0.992 131 E CA 1.677 57.926 56.400 -0.251 0.000 0.804 131 E CB -0.295 29.378 29.700 -0.044 0.000 0.741 131 E HN 0.439 nan 8.360 nan 0.000 0.458 132 S N -0.341 115.301 115.700 -0.097 0.000 2.383 132 S HA -0.140 4.440 4.470 0.182 0.000 0.227 132 S C 1.998 176.589 174.600 -0.015 0.000 1.026 132 S CA 1.030 59.208 58.200 -0.037 0.000 0.981 132 S CB -0.500 62.837 63.200 0.228 0.000 0.818 132 S HN 0.319 nan 8.310 nan 0.000 0.472 133 L N 0.524 121.733 121.223 -0.022 0.000 2.027 133 L HA 0.053 4.502 4.340 0.182 0.000 0.206 133 L C 2.259 179.247 176.870 0.196 0.000 1.074 133 L CA 1.761 56.647 54.840 0.077 0.000 0.745 133 L CB -1.219 40.871 42.059 0.052 0.000 0.898 133 L HN 0.232 nan 8.230 nan 0.000 0.433 134 Y N 0.328 120.585 120.300 -0.073 0.000 2.128 134 Y HA -0.221 4.437 4.550 0.180 0.000 0.284 134 Y C 2.507 178.353 175.900 -0.089 0.000 1.154 134 Y CA 1.666 59.719 58.100 -0.077 0.000 1.149 134 Y CB -1.413 36.978 38.460 -0.115 0.000 0.976 134 Y HN 0.412 nan 8.280 nan 0.000 0.505 135 L N -0.502 120.722 121.223 0.002 0.000 2.083 135 L HA -0.026 4.423 4.340 0.182 0.000 0.209 135 L C 2.320 179.194 176.870 0.006 0.000 1.083 135 L CA 2.137 56.934 54.840 -0.071 0.000 0.752 135 L CB -1.474 40.438 42.059 -0.244 0.000 0.899 135 L HN -0.007 nan 8.230 nan 0.000 0.433 136 A N 0.469 123.317 122.820 0.047 0.000 1.902 136 A HA -0.091 4.339 4.320 0.182 0.000 0.217 136 A C 2.324 179.972 177.584 0.107 0.000 1.181 136 A CA 2.160 54.255 52.037 0.098 0.000 0.623 136 A CB -1.041 18.049 19.000 0.149 0.000 0.818 136 A HN 0.541 nan 8.150 nan 0.000 0.443 137 L N -1.206 120.077 121.223 0.101 0.000 2.141 137 L HA -0.134 4.316 4.340 0.182 0.000 0.209 137 L C 2.739 179.644 176.870 0.057 0.000 1.094 137 L CA 1.119 56.001 54.840 0.071 0.000 0.763 137 L CB -0.401 41.680 42.059 0.037 0.000 0.908 137 L HN 0.338 nan 8.230 nan 0.000 0.437 138 R N -0.452 120.075 120.500 0.044 0.000 2.189 138 R HA -0.058 4.392 4.340 0.182 0.000 0.223 138 R C 2.119 178.526 176.300 0.177 0.000 1.092 138 R CA 0.983 57.121 56.100 0.064 0.000 0.989 138 R CB -0.169 30.131 30.300 0.001 0.000 0.876 138 R HN 0.400 nan 8.270 nan 0.000 0.457 139 M N 0.281 119.952 119.600 0.119 0.000 2.447 139 M HA 0.009 4.599 4.480 0.182 0.000 0.264 139 M C 0.339 176.655 176.300 0.027 0.000 1.095 139 M CA 0.487 55.837 55.300 0.084 0.000 1.125 139 M CB 0.463 33.099 32.600 0.059 0.000 1.389 139 M HN -0.177 nan 8.290 nan 0.000 0.459 140 V N 3.679 123.637 119.914 0.074 0.000 2.485 140 V HA 0.068 4.298 4.120 0.182 0.000 0.287 140 V C 0.051 176.126 176.094 -0.031 0.000 1.022 140 V CA 0.343 62.681 62.300 0.063 0.000 1.067 140 V CB -0.539 31.355 31.823 0.118 0.000 0.967 140 V HN 0.406 nan 8.190 nan 0.000 0.479 141 K N 4.744 125.107 120.400 -0.063 0.000 2.660 141 K HA 0.525 4.954 4.320 0.182 0.000 0.285 141 K C -3.412 173.157 176.600 -0.052 0.000 0.997 141 K CA -1.868 54.353 56.287 -0.110 0.000 0.861 141 K CB 1.628 33.930 32.500 -0.329 0.000 1.469 141 K HN 0.216 nan 8.250 nan 0.000 0.395 142 P HA 0.061 nan 4.420 nan 0.000 0.267 142 P C 0.655 177.937 177.300 -0.029 0.000 1.200 142 P CA 1.515 64.608 63.100 -0.012 0.000 0.772 142 P CB 0.631 32.328 31.700 -0.005 0.000 0.855 143 G N 1.428 110.217 108.800 -0.019 0.000 2.241 143 G HA2 -0.266 3.804 3.960 0.182 0.000 0.244 143 G HA3 -0.266 3.804 3.960 0.182 0.000 0.244 143 G C 0.105 174.988 174.900 -0.029 0.000 0.998 143 G CA -0.102 44.983 45.100 -0.024 0.000 0.621 143 G HN 0.581 nan 8.290 nan 0.000 0.519 144 I N 1.756 122.306 120.570 -0.033 0.000 2.519 144 I HA 0.432 4.711 4.170 0.182 0.000 0.287 144 I C 0.414 176.512 176.117 -0.032 0.000 1.047 144 I CA -0.881 60.399 61.300 -0.032 0.000 1.381 144 I CB 0.856 38.835 38.000 -0.036 0.000 1.417 144 I HN 0.189 nan 8.210 nan 0.000 0.540 145 N N 5.894 124.573 118.700 -0.036 0.000 2.518 145 N HA 0.157 5.007 4.740 0.182 0.000 0.283 145 N C 0.911 176.382 175.510 -0.065 0.000 1.119 145 N CA -0.152 52.867 53.050 -0.051 0.000 0.983 145 N CB 1.280 39.739 38.487 -0.047 0.000 1.139 145 N HN 0.673 nan 8.380 nan 0.000 0.465 146 L N 2.606 123.766 121.223 -0.105 0.000 2.187 146 L HA -0.162 4.287 4.340 0.182 0.000 0.213 146 L C 2.507 179.311 176.870 -0.110 0.000 1.100 146 L CA 0.994 55.753 54.840 -0.134 0.000 0.765 146 L CB -0.219 41.709 42.059 -0.219 0.000 0.904 146 L HN 0.609 nan 8.230 nan 0.000 0.437 147 R N 0.576 121.017 120.500 -0.099 0.000 2.091 147 R HA -0.201 4.249 4.340 0.182 0.000 0.238 147 R C 2.086 178.352 176.300 -0.057 0.000 1.136 147 R CA 1.716 57.760 56.100 -0.093 0.000 0.959 147 R CB -0.040 30.214 30.300 -0.077 0.000 0.856 147 R HN 0.438 nan 8.270 nan 0.000 0.437 148 E N 0.099 120.278 120.200 -0.035 0.000 2.077 148 E HA -0.191 4.268 4.350 0.182 0.000 0.193 148 E C 2.049 178.654 176.600 0.009 0.000 0.989 148 E CA 1.475 57.870 56.400 -0.009 0.000 0.800 148 E CB -0.111 29.585 29.700 -0.006 0.000 0.746 148 E HN 0.426 nan 8.360 nan 0.000 0.452 149 I N 1.019 121.592 120.570 0.005 0.000 2.202 149 I HA -0.171 4.109 4.170 0.182 0.000 0.242 149 I C 2.615 178.764 176.117 0.054 0.000 1.091 149 I CA 1.172 62.495 61.300 0.038 0.000 1.368 149 I CB -0.661 37.369 38.000 0.049 0.000 1.058 149 I HN 0.160 nan 8.210 nan 0.000 0.410 150 G N 0.713 109.517 108.800 0.006 0.000 2.446 150 G HA2 -0.296 3.773 3.960 0.182 0.000 0.217 150 G HA3 -0.296 3.773 3.960 0.182 0.000 0.217 150 G C 1.881 176.820 174.900 0.065 0.000 1.168 150 G CA 0.974 46.080 45.100 0.010 0.000 0.771 150 G HN 0.494 nan 8.290 nan 0.000 0.551 151 A N 1.193 124.034 122.820 0.034 0.000 1.892 151 A HA 0.139 4.569 4.320 0.182 0.000 0.218 151 A C 2.838 180.481 177.584 0.099 0.000 1.188 151 A CA 2.657 54.734 52.037 0.066 0.000 0.631 151 A CB -0.890 18.132 19.000 0.038 0.000 0.822 151 A HN 0.922 nan 8.150 nan 0.000 0.447 152 A N -0.388 122.487 122.820 0.092 0.000 1.930 152 A HA -0.033 4.397 4.320 0.182 0.000 0.217 152 A C 2.126 179.806 177.584 0.161 0.000 1.175 152 A CA 1.430 53.533 52.037 0.110 0.000 0.627 152 A CB -0.574 18.473 19.000 0.078 0.000 0.815 152 A HN 0.504 nan 8.150 nan 0.000 0.443 153 I N -0.672 119.998 120.570 0.167 0.000 2.142 153 I HA -0.328 3.952 4.170 0.182 0.000 0.240 153 I C 2.829 179.098 176.117 0.254 0.000 1.078 153 I CA 1.933 63.364 61.300 0.218 0.000 1.343 153 I CB -0.349 37.791 38.000 0.233 0.000 1.046 153 I HN 0.520 nan 8.210 nan 0.000 0.405 154 Q N 1.249 121.183 119.800 0.223 0.000 2.061 154 Q HA -0.288 4.162 4.340 0.182 0.000 0.204 154 Q C 2.286 178.388 176.000 0.170 0.000 0.984 154 Q CA 1.853 57.780 55.803 0.207 0.000 0.846 154 Q CB -0.030 28.835 28.738 0.213 0.000 0.902 154 Q HN 0.337 nan 8.270 nan 0.000 0.421 155 K N -0.470 120.027 120.400 0.162 0.000 2.032 155 K HA -0.192 4.238 4.320 0.182 0.000 0.209 155 K C 1.954 178.640 176.600 0.143 0.000 1.048 155 K CA 1.474 57.840 56.287 0.131 0.000 0.927 155 K CB -0.315 32.260 32.500 0.124 0.000 0.712 155 K HN 0.207 nan 8.250 nan 0.000 0.441 156 F N 1.089 121.073 119.950 0.057 0.000 2.069 156 F HA -0.228 4.408 4.527 0.182 0.000 0.298 156 F C 1.908 177.738 175.800 0.050 0.000 1.113 156 F CA 1.334 59.363 58.000 0.048 0.000 1.214 156 F CB -0.446 38.589 39.000 0.058 0.000 0.978 156 F HN -0.203 nan 8.300 nan 0.000 0.474 157 V N 0.481 120.469 119.914 0.124 0.000 2.295 157 V HA -0.300 3.930 4.120 0.182 0.000 0.246 157 V C 2.233 178.314 176.094 -0.022 0.000 1.049 157 V CA 2.407 64.757 62.300 0.083 0.000 1.024 157 V CB -0.666 31.289 31.823 0.220 0.000 0.648 157 V HN 0.359 nan 8.190 nan 0.000 0.447 158 E N 0.061 120.264 120.200 0.005 0.000 2.208 158 E HA -0.101 4.359 4.350 0.182 0.000 0.193 158 E C 2.197 178.727 176.600 -0.116 0.000 0.988 158 E CA 1.004 57.390 56.400 -0.024 0.000 0.828 158 E CB -0.275 29.436 29.700 0.020 0.000 0.763 158 E HN 0.597 nan 8.360 nan 0.000 0.478 159 A N 1.334 124.062 122.820 -0.154 0.000 2.121 159 A HA -0.148 4.281 4.320 0.182 0.000 0.218 159 A C 1.682 179.084 177.584 -0.302 0.000 1.154 159 A CA 0.957 52.879 52.037 -0.192 0.000 0.679 159 A CB -0.049 18.847 19.000 -0.173 0.000 0.795 159 A HN 0.022 nan 8.150 nan 0.000 0.458 160 E N -1.128 118.810 120.200 -0.436 0.000 2.489 160 E HA 0.161 4.620 4.350 0.182 0.000 0.193 160 E C 1.276 177.406 176.600 -0.782 0.000 1.057 160 E CA 0.619 56.620 56.400 -0.664 0.000 0.866 160 E CB -0.223 28.946 29.700 -0.884 0.000 0.916 160 E HN 0.749 nan 8.360 nan 0.000 0.500 161 G N 1.132 109.668 108.800 -0.441 0.000 2.148 161 G HA2 -0.271 3.799 3.960 0.182 0.000 0.254 161 G HA3 -0.271 3.799 3.960 0.182 0.000 0.254 161 G C 0.051 174.871 174.900 -0.133 0.000 0.981 161 G CA 0.210 45.144 45.100 -0.277 0.000 0.670 161 G HN 0.122 nan 8.290 nan 0.000 0.528 162 F N 1.243 121.165 119.950 -0.046 0.000 2.410 162 F HA 0.802 5.439 4.527 0.183 0.000 0.324 162 F C 1.000 176.792 175.800 -0.013 0.000 1.093 162 F CA -1.366 56.617 58.000 -0.027 0.000 1.028 162 F CB 1.420 40.404 39.000 -0.027 0.000 1.309 162 F HN 0.365 nan 8.300 nan 0.000 0.499 163 S N -0.609 115.220 115.700 0.216 0.000 2.599 163 S HA 0.818 5.398 4.470 0.182 0.000 0.294 163 S C -1.353 173.302 174.600 0.092 0.000 1.094 163 S CA -0.833 57.433 58.200 0.111 0.000 0.931 163 S CB 1.644 64.882 63.200 0.064 0.000 1.093 163 S HN 0.306 nan 8.310 nan 0.000 0.488 164 V N 2.201 122.159 119.914 0.072 0.000 2.394 164 V HA 0.362 4.592 4.120 0.182 0.000 0.282 164 V C -0.041 176.069 176.094 0.027 0.000 1.031 164 V CA -0.792 61.557 62.300 0.082 0.000 0.881 164 V CB 1.478 33.390 31.823 0.149 0.000 0.982 164 V HN 0.829 nan 8.190 nan 0.000 0.451 165 V N 7.073 127.021 119.914 0.058 0.000 2.585 165 V HA 0.147 4.376 4.120 0.182 0.000 0.296 165 V C 1.375 177.499 176.094 0.051 0.000 1.035 165 V CA -0.071 62.263 62.300 0.057 0.000 1.084 165 V CB 0.796 32.685 31.823 0.110 0.000 0.953 165 V HN 0.821 nan 8.190 nan 0.000 0.483 166 R N 3.027 123.489 120.500 -0.064 0.000 2.189 166 R HA 0.073 4.522 4.340 0.182 0.000 0.203 166 R C 1.598 177.892 176.300 -0.010 0.000 1.012 166 R CA 0.338 56.332 56.100 -0.177 0.000 1.015 166 R CB -0.037 30.041 30.300 -0.371 0.000 0.938 166 R HN 0.694 nan 8.270 nan 0.000 0.472 167 E N -0.388 119.788 120.200 -0.040 0.000 2.418 167 E HA -0.001 4.459 4.350 0.182 0.000 0.197 167 E C -0.431 175.859 176.600 -0.517 0.000 1.026 167 E CA 0.703 56.954 56.400 -0.248 0.000 0.862 167 E CB 0.050 29.558 29.700 -0.319 0.000 0.799 167 E HN 0.225 nan 8.360 nan 0.000 0.518 168 Y N -1.118 119.227 120.300 0.075 0.000 2.536 168 Y HA 0.495 5.146 4.550 0.169 0.000 0.347 168 Y C -0.052 175.965 175.900 0.194 0.000 1.000 168 Y CA -1.360 56.796 58.100 0.093 0.000 1.051 168 Y CB 1.633 40.117 38.460 0.041 0.000 1.259 168 Y HN -0.018 nan 8.280 nan 0.000 0.468 169 C N -0.786 118.719 119.300 0.341 0.000 3.318 169 C HA 0.948 5.517 4.460 0.182 0.000 0.322 169 C C 0.440 175.642 174.990 0.355 0.000 1.398 169 C CA -0.815 58.352 59.018 0.247 0.000 1.339 169 C CB 1.062 28.831 27.740 0.048 0.000 1.668 169 C HN 1.126 nan 8.230 nan 0.000 0.462 170 G N -0.032 108.907 108.800 0.232 0.000 2.621 170 G HA2 0.641 4.711 3.960 0.182 0.000 0.271 170 G HA3 0.641 4.711 3.960 0.182 0.000 0.271 170 G C -0.749 174.284 174.900 0.221 0.000 1.236 170 G CA 0.222 45.477 45.100 0.258 0.000 0.958 170 G HN 1.655 nan 8.290 nan 0.000 0.512 171 H N -3.757 115.435 119.070 0.203 0.000 3.060 171 H HA 0.542 5.222 4.556 0.206 0.000 0.330 171 H C 0.166 175.620 175.328 0.210 0.000 1.305 171 H CA -0.687 55.456 56.048 0.158 0.000 1.209 171 H CB 0.364 30.234 29.762 0.181 0.000 1.913 171 H HN 0.842 nan 8.280 nan 0.000 0.534 172 G N 0.617 109.566 108.800 0.248 0.000 2.630 172 G HA2 0.375 4.444 3.960 0.182 0.000 0.236 172 G HA3 0.375 4.444 3.960 0.182 0.000 0.236 172 G C -0.521 174.551 174.900 0.286 0.000 1.248 172 G CA 0.076 45.326 45.100 0.249 0.000 0.844 172 G HN 0.897 nan 8.290 nan 0.000 0.588 173 I N 0.268 120.971 120.570 0.222 0.000 2.842 173 I HA 0.644 4.924 4.170 0.182 0.000 0.297 173 I C 0.329 176.557 176.117 0.186 0.000 1.380 173 I CA 0.095 61.514 61.300 0.198 0.000 1.018 173 I CB 1.812 39.933 38.000 0.202 0.000 1.311 173 I HN 0.960 nan 8.210 nan 0.000 0.439 174 G N 5.149 114.049 108.800 0.167 0.000 2.667 174 G HA2 0.125 4.194 3.960 0.182 0.000 0.081 174 G HA3 0.125 4.194 3.960 0.182 0.000 0.081 174 G C 0.178 175.130 174.900 0.087 0.000 1.105 174 G CA -0.363 44.896 45.100 0.266 0.000 1.326 174 G HN 0.520 nan 8.290 nan 0.000 0.603 175 R N 0.602 120.974 120.500 -0.213 0.000 2.189 175 R HA 0.178 4.628 4.340 0.182 0.000 0.218 175 R C 1.395 177.679 176.300 -0.028 0.000 1.074 175 R CA 0.796 56.729 56.100 -0.279 0.000 0.991 175 R CB -0.108 29.964 30.300 -0.381 0.000 0.883 175 R HN 0.400 nan 8.270 nan 0.000 0.457 176 G N -0.854 107.898 108.800 -0.080 0.000 2.462 176 G HA2 0.179 4.249 3.960 0.182 0.000 0.319 176 G HA3 0.179 4.249 3.960 0.182 0.000 0.319 176 G C -0.277 174.321 174.900 -0.502 0.000 1.171 176 G CA -0.631 44.382 45.100 -0.146 0.000 0.920 176 G HN -0.044 nan 8.290 nan 0.000 0.499 177 F N 0.274 119.764 119.950 -0.768 0.000 2.104 177 F HA 0.199 4.860 4.527 0.224 0.000 0.288 177 F C 0.836 176.236 175.800 -0.668 0.000 1.107 177 F CA 0.595 58.016 58.000 -0.967 0.000 1.208 177 F CB -0.484 37.946 39.000 -0.950 0.000 1.033 177 F HN 0.400 nan 8.300 nan 0.000 0.478 178 H N 0.843 119.804 119.070 -0.182 0.000 2.683 178 H HA 0.367 4.915 4.556 -0.013 0.000 0.270 178 H C -0.464 174.860 175.328 -0.007 0.000 1.201 178 H CA -0.494 55.380 56.048 -0.290 0.000 1.277 178 H CB 0.216 29.658 29.762 -0.533 0.000 1.400 178 H HN 0.203 nan 8.280 nan 0.000 0.504 179 E N 1.553 121.859 120.200 0.176 0.000 2.254 179 E HA 0.163 4.623 4.350 0.182 0.000 0.261 179 E C 0.018 176.707 176.600 0.148 0.000 1.051 179 E CA -1.101 55.386 56.400 0.145 0.000 0.902 179 E CB 1.184 30.962 29.700 0.131 0.000 1.168 179 E HN 0.442 nan 8.360 nan 0.000 0.423 180 E N 2.302 122.562 120.200 0.099 0.000 2.415 180 E HA 0.092 4.551 4.350 0.182 0.000 0.262 180 E C -1.991 174.650 176.600 0.068 0.000 1.038 180 E CA -1.371 55.070 56.400 0.068 0.000 0.921 180 E CB -0.083 29.640 29.700 0.040 0.000 0.950 180 E HN 0.297 nan 8.360 nan 0.000 0.438 181 P HA 0.129 nan 4.420 nan 0.000 0.278 181 P C -0.716 176.573 177.300 -0.018 0.000 1.258 181 P CA -0.461 62.615 63.100 -0.039 0.000 0.811 181 P CB 0.775 32.393 31.700 -0.136 0.000 1.063 182 Q N -0.060 119.720 119.800 -0.033 0.000 2.313 182 Q HA 0.286 4.736 4.340 0.182 0.000 0.266 182 Q C -0.494 175.432 176.000 -0.124 0.000 0.989 182 Q CA -0.306 55.477 55.803 -0.034 0.000 0.890 182 Q CB 0.722 29.438 28.738 -0.037 0.000 1.200 182 Q HN 0.187 nan 8.270 nan 0.000 0.396 183 V N 5.314 125.150 119.914 -0.130 0.000 2.239 183 V HA 0.203 4.432 4.120 0.182 0.000 0.267 183 V C 0.011 175.881 176.094 -0.373 0.000 1.056 183 V CA -0.374 61.785 62.300 -0.236 0.000 0.830 183 V CB 0.045 31.768 31.823 -0.166 0.000 1.090 183 V HN 0.657 nan 8.190 nan 0.000 0.459 184 L N 3.237 124.254 121.223 -0.343 0.000 2.461 184 L HA 0.286 4.735 4.340 0.182 0.000 0.272 184 L C 0.861 177.493 176.870 -0.397 0.000 1.197 184 L CA -0.072 54.530 54.840 -0.398 0.000 0.836 184 L CB 0.319 42.057 42.059 -0.535 0.000 1.105 184 L HN 0.672 nan 8.230 nan 0.000 0.477 185 H N 1.179 120.330 119.070 0.136 0.000 2.507 185 H HA 0.209 4.875 4.556 0.183 0.000 0.294 185 H C -0.969 174.518 175.328 0.265 0.000 1.064 185 H CA -0.239 55.920 56.048 0.186 0.000 1.138 185 H CB -0.075 29.816 29.762 0.215 0.000 1.515 185 H HN 0.499 nan 8.280 nan 0.000 0.547 186 Y N -3.166 117.199 120.300 0.107 0.000 2.670 186 Y HA 0.363 5.020 4.550 0.179 0.000 0.334 186 Y C -1.291 174.637 175.900 0.045 0.000 1.185 186 Y CA -1.967 56.185 58.100 0.086 0.000 1.053 186 Y CB 0.965 39.474 38.460 0.082 0.000 1.298 186 Y HN -0.148 nan 8.280 nan 0.000 0.459 187 D N 1.403 121.855 120.400 0.086 0.000 2.343 187 D HA 0.369 5.119 4.640 0.182 0.000 0.255 187 D C -0.867 175.395 176.300 -0.065 0.000 1.187 187 D CA 0.490 54.475 54.000 -0.026 0.000 0.875 187 D CB 0.934 41.761 40.800 0.044 0.000 1.136 187 D HN 0.722 nan 8.370 nan 0.000 0.469 188 S N 2.743 118.325 115.700 -0.197 0.000 2.532 188 S HA 0.310 4.890 4.470 0.182 0.000 0.299 188 S C 0.835 175.387 174.600 -0.080 0.000 1.105 188 S CA -0.832 57.284 58.200 -0.140 0.000 1.018 188 S CB 0.952 63.986 63.200 -0.277 0.000 1.021 188 S HN 0.534 nan 8.310 nan 0.000 0.483 189 R N 2.451 122.936 120.500 -0.025 0.000 2.285 189 R HA -0.014 4.436 4.340 0.182 0.000 0.213 189 R C 1.640 177.922 176.300 -0.031 0.000 1.068 189 R CA 0.927 57.015 56.100 -0.020 0.000 1.004 189 R CB 0.015 30.316 30.300 0.001 0.000 0.873 189 R HN 0.701 nan 8.270 nan 0.000 0.467 190 E N 0.921 121.095 120.200 -0.043 0.000 2.230 190 E HA -0.028 4.431 4.350 0.182 0.000 0.192 190 E C -0.250 176.309 176.600 -0.068 0.000 0.987 190 E CA 0.522 56.894 56.400 -0.048 0.000 0.841 190 E CB 0.409 30.085 29.700 -0.041 0.000 0.783 190 E HN 0.118 nan 8.360 nan 0.000 0.481 191 T N 1.595 116.090 114.554 -0.098 0.000 2.779 191 T HA 0.154 4.613 4.350 0.182 0.000 0.296 191 T C -0.175 174.473 174.700 -0.087 0.000 0.938 191 T CA -0.227 61.805 62.100 -0.113 0.000 1.119 191 T CB 0.508 69.279 68.868 -0.161 0.000 0.891 191 T HN 0.004 nan 8.240 nan 0.000 0.526 192 N N 3.132 121.785 118.700 -0.079 0.000 2.653 192 N HA 0.322 5.171 4.740 0.182 0.000 0.261 192 N C -1.819 173.651 175.510 -0.068 0.000 1.216 192 N CA -0.387 52.624 53.050 -0.064 0.000 0.784 192 N CB 0.980 39.439 38.487 -0.047 0.000 1.327 192 N HN 0.324 nan 8.380 nan 0.000 0.539 193 V N 2.621 122.486 119.914 -0.082 0.000 2.577 193 V HA 0.389 4.618 4.120 0.182 0.000 0.294 193 V C -0.270 175.774 176.094 -0.083 0.000 1.052 193 V CA -0.800 61.447 62.300 -0.088 0.000 0.891 193 V CB 1.835 33.580 31.823 -0.131 0.000 1.017 193 V HN 0.242 nan 8.190 nan 0.000 0.436 194 V N 5.880 125.760 119.914 -0.056 0.000 2.465 194 V HA 0.428 4.658 4.120 0.182 0.000 0.279 194 V C 0.285 176.360 176.094 -0.031 0.000 1.045 194 V CA -0.483 61.792 62.300 -0.041 0.000 0.938 194 V CB 1.677 33.484 31.823 -0.027 0.000 0.986 194 V HN 0.640 nan 8.190 nan 0.000 0.467 195 L N 5.193 126.405 121.223 -0.019 0.000 2.417 195 L HA 0.440 4.889 4.340 0.182 0.000 0.268 195 L C 0.142 177.030 176.870 0.029 0.000 1.158 195 L CA -0.072 54.780 54.840 0.020 0.000 0.819 195 L CB 0.587 42.684 42.059 0.063 0.000 1.112 195 L HN 0.624 nan 8.230 nan 0.000 0.458 196 K N 2.732 123.164 120.400 0.054 0.000 2.469 196 K HA 0.464 4.894 4.320 0.182 0.000 0.254 196 K C -2.611 174.023 176.600 0.056 0.000 0.939 196 K CA -1.925 54.387 56.287 0.042 0.000 0.812 196 K CB 1.902 34.423 32.500 0.035 0.000 1.301 196 K HN 0.201 nan 8.250 nan 0.000 0.433 197 P HA -0.011 nan 4.420 nan 0.000 0.266 197 P C 0.554 177.876 177.300 0.037 0.000 1.195 197 P CA 0.857 63.976 63.100 0.031 0.000 0.768 197 P CB 0.555 32.265 31.700 0.018 0.000 0.838 198 G N 1.541 110.360 108.800 0.032 0.000 2.199 198 G HA2 -0.276 3.793 3.960 0.182 0.000 0.254 198 G HA3 -0.276 3.793 3.960 0.182 0.000 0.254 198 G C 0.198 175.135 174.900 0.061 0.000 0.982 198 G CA -0.257 44.862 45.100 0.033 0.000 0.632 198 G HN 0.452 nan 8.290 nan 0.000 0.529 199 M N 2.159 121.817 119.600 0.097 0.000 2.228 199 M HA 0.419 5.008 4.480 0.182 0.000 0.351 199 M C 0.801 177.188 176.300 0.146 0.000 1.233 199 M CA 0.956 56.356 55.300 0.167 0.000 1.129 199 M CB 0.791 33.544 32.600 0.255 0.000 1.604 199 M HN 0.408 nan 8.290 nan 0.000 0.457 200 T N 1.411 116.060 114.554 0.158 0.000 2.792 200 T HA 0.801 5.260 4.350 0.182 0.000 0.280 200 T C -0.754 174.051 174.700 0.175 0.000 0.990 200 T CA -0.738 61.396 62.100 0.056 0.000 0.960 200 T CB 0.835 69.737 68.868 0.057 0.000 0.939 200 T HN 0.600 nan 8.240 nan 0.000 0.439 201 F N -0.954 119.006 119.950 0.017 0.000 2.779 201 F HA 0.821 5.446 4.527 0.163 0.000 0.316 201 F C -0.509 175.260 175.800 -0.052 0.000 1.164 201 F CA -1.145 56.842 58.000 -0.023 0.000 0.924 201 F CB 0.885 39.877 39.000 -0.013 0.000 1.348 201 F HN 0.723 nan 8.300 nan 0.000 0.467 202 T N -0.472 114.155 114.554 0.121 0.000 2.940 202 T HA 0.848 5.307 4.350 0.182 0.000 0.288 202 T C -0.841 174.017 174.700 0.264 0.000 1.033 202 T CA -0.660 61.463 62.100 0.038 0.000 1.033 202 T CB 1.732 70.492 68.868 -0.180 0.000 1.079 202 T HN 0.727 nan 8.240 nan 0.000 0.496 203 I N 1.644 122.361 120.570 0.246 0.000 2.533 203 I HA 0.408 4.688 4.170 0.182 0.000 0.290 203 I C -0.288 175.997 176.117 0.281 0.000 1.056 203 I CA -0.733 60.787 61.300 0.367 0.000 1.057 203 I CB 2.192 40.395 38.000 0.338 0.000 1.240 203 I HN 0.992 nan 8.210 nan 0.000 0.423 204 E N 5.714 126.105 120.200 0.318 0.000 3.990 204 E HA 0.259 4.719 4.350 0.182 0.000 0.246 204 E C -2.905 173.465 176.600 -0.383 0.000 1.179 204 E CA -1.479 54.950 56.400 0.048 0.000 1.287 204 E CB 0.698 30.510 29.700 0.188 0.000 1.241 204 E HN 0.188 nan 8.360 nan 0.000 0.406 205 P HA 0.003 nan 4.420 nan 0.000 0.264 205 P C -0.425 176.733 177.300 -0.236 0.000 1.193 205 P CA 0.274 62.949 63.100 -0.709 0.000 0.763 205 P CB 0.759 32.286 31.700 -0.289 0.000 0.810 206 M N 3.069 122.597 119.600 -0.120 0.000 2.167 206 M HA 0.331 4.920 4.480 0.182 0.000 0.333 206 M C -0.708 175.587 176.300 -0.009 0.000 1.030 206 M CA -0.760 54.515 55.300 -0.041 0.000 0.963 206 M CB 1.936 34.532 32.600 -0.007 0.000 1.589 206 M HN 0.039 nan 8.290 nan 0.000 0.431 207 V N 3.861 123.755 119.914 -0.034 0.000 2.487 207 V HA 0.467 4.696 4.120 0.182 0.000 0.298 207 V C -0.570 175.459 176.094 -0.107 0.000 1.028 207 V CA -0.994 61.286 62.300 -0.033 0.000 0.860 207 V CB 1.977 33.787 31.823 -0.022 0.000 0.991 207 V HN 0.742 nan 8.190 nan 0.000 0.427 208 N N 2.681 121.338 118.700 -0.072 0.000 2.430 208 N HA 0.532 5.381 4.740 0.182 0.000 0.292 208 N C 0.917 176.353 175.510 -0.123 0.000 1.051 208 N CA -0.074 52.920 53.050 -0.093 0.000 0.917 208 N CB 2.067 40.540 38.487 -0.024 0.000 1.164 208 N HN 0.718 nan 8.380 nan 0.000 0.484 209 A N 1.747 124.450 122.820 -0.195 0.000 1.933 209 A HA 0.038 4.468 4.320 0.182 0.000 0.218 209 A C 1.320 178.984 177.584 0.134 0.000 1.175 209 A CA 1.860 53.843 52.037 -0.090 0.000 0.628 209 A CB -0.689 18.255 19.000 -0.093 0.000 0.814 209 A HN 0.644 nan 8.150 nan 0.000 0.444 210 G N -0.732 108.101 108.800 0.056 0.000 3.182 210 G HA2 0.417 4.486 3.960 0.182 0.000 0.167 210 G HA3 0.417 4.486 3.960 0.182 0.000 0.167 210 G C -0.065 174.867 174.900 0.053 0.000 1.537 210 G CA -0.548 44.588 45.100 0.060 0.000 1.046 210 G HN 0.358 nan 8.290 nan 0.000 0.580 211 K N 0.501 120.919 120.400 0.030 0.000 2.126 211 K HA 0.174 4.604 4.320 0.182 0.000 0.257 211 K C 1.448 178.057 176.600 0.014 0.000 1.007 211 K CA -0.231 56.069 56.287 0.022 0.000 0.928 211 K CB 1.602 34.110 32.500 0.013 0.000 1.013 211 K HN 0.548 nan 8.250 nan 0.000 0.473 212 K N 0.503 120.906 120.400 0.006 0.000 2.283 212 K HA -0.069 4.360 4.320 0.182 0.000 0.202 212 K C -0.243 176.353 176.600 -0.006 0.000 1.048 212 K CA 1.038 57.322 56.287 -0.005 0.000 0.948 212 K CB 0.107 32.589 32.500 -0.031 0.000 0.742 212 K HN 0.365 nan 8.250 nan 0.000 0.458 213 E N 1.838 122.035 120.200 -0.005 0.000 2.413 213 E HA 0.137 4.597 4.350 0.182 0.000 0.263 213 E C 0.125 176.731 176.600 0.010 0.000 1.015 213 E CA -0.002 56.397 56.400 -0.002 0.000 0.916 213 E CB 0.641 30.339 29.700 -0.004 0.000 0.947 213 E HN 0.432 nan 8.360 nan 0.000 0.440 214 I N -1.124 119.458 120.570 0.020 0.000 3.133 214 I HA 0.672 4.951 4.170 0.182 0.000 0.311 214 I C -0.310 175.826 176.117 0.032 0.000 1.072 214 I CA -1.246 60.075 61.300 0.035 0.000 1.015 214 I CB 1.821 39.864 38.000 0.073 0.000 1.233 214 I HN 0.065 nan 8.210 nan 0.000 0.473 215 R N 1.407 121.929 120.500 0.038 0.000 2.574 215 R HA 0.469 4.918 4.340 0.182 0.000 0.288 215 R C -1.348 174.982 176.300 0.049 0.000 1.004 215 R CA -0.656 55.465 56.100 0.034 0.000 0.895 215 R CB 2.502 32.817 30.300 0.025 0.000 1.191 215 R HN 0.807 nan 8.270 nan 0.000 0.444 216 T N 3.667 118.251 114.554 0.049 0.000 2.882 216 T HA 0.383 4.843 4.350 0.182 0.000 0.287 216 T C 1.040 175.768 174.700 0.046 0.000 0.992 216 T CA -0.640 61.496 62.100 0.060 0.000 1.076 216 T CB 0.999 69.900 68.868 0.056 0.000 0.961 216 T HN 0.176 nan 8.240 nan 0.000 0.490 217 M N 1.805 121.442 119.600 0.061 0.000 1.917 217 M HA 0.340 4.930 4.480 0.182 0.000 0.208 217 M C 1.122 177.448 176.300 0.044 0.000 1.215 217 M CA -0.180 55.152 55.300 0.054 0.000 0.944 217 M CB -0.118 32.525 32.600 0.071 0.000 1.225 217 M HN 0.520 nan 8.290 nan 0.000 0.519 218 K N 0.439 120.865 120.400 0.043 0.000 2.437 218 K HA 0.023 4.452 4.320 0.182 0.000 0.205 218 K C -0.082 176.543 176.600 0.041 0.000 1.026 218 K CA 0.084 56.389 56.287 0.030 0.000 1.153 218 K CB 0.027 32.541 32.500 0.023 0.000 0.863 218 K HN 0.493 nan 8.250 nan 0.000 0.502 219 D N -0.977 119.467 120.400 0.074 0.000 2.395 219 D HA 0.087 4.836 4.640 0.182 0.000 0.213 219 D C 1.055 177.436 176.300 0.134 0.000 1.110 219 D CA 0.100 54.169 54.000 0.116 0.000 0.835 219 D CB 0.419 41.311 40.800 0.154 0.000 0.965 219 D HN 0.112 nan 8.370 nan 0.000 0.505 220 G N -0.585 108.217 108.800 0.004 0.000 2.184 220 G HA2 -0.325 3.744 3.960 0.182 0.000 0.264 220 G HA3 -0.325 3.744 3.960 0.182 0.000 0.264 220 G C 0.409 175.024 174.900 -0.474 0.000 0.975 220 G CA 0.526 45.484 45.100 -0.236 0.000 0.642 220 G HN 0.422 nan 8.290 nan 0.000 0.536 221 W N -0.933 120.442 121.300 0.126 0.000 5.217 221 W HA 0.288 5.047 4.660 0.165 0.000 0.176 221 W C 1.101 177.740 176.519 0.201 0.000 1.081 221 W CA 0.460 57.921 57.345 0.194 0.000 1.972 221 W CB -0.118 29.474 29.460 0.220 0.000 0.649 221 W HN 0.153 nan 8.180 nan 0.000 1.057 222 T N 3.267 118.050 114.554 0.383 0.000 2.867 222 T HA 0.293 4.753 4.350 0.182 0.000 0.297 222 T C -0.106 174.691 174.700 0.162 0.000 0.989 222 T CA 0.331 62.578 62.100 0.245 0.000 1.159 222 T CB 0.666 69.637 68.868 0.171 0.000 0.928 222 T HN -0.299 nan 8.240 nan 0.000 0.538 223 V N 5.061 125.040 119.914 0.110 0.000 2.459 223 V HA 0.481 4.711 4.120 0.182 0.000 0.295 223 V C 0.193 176.303 176.094 0.026 0.000 1.029 223 V CA -0.842 61.493 62.300 0.060 0.000 0.874 223 V CB 1.646 33.473 31.823 0.006 0.000 0.985 223 V HN 0.765 nan 8.190 nan 0.000 0.438 224 K N 1.351 121.770 120.400 0.031 0.000 2.352 224 K HA 0.614 5.044 4.320 0.182 0.000 0.240 224 K C -0.190 176.418 176.600 0.013 0.000 1.017 224 K CA -0.819 55.477 56.287 0.015 0.000 0.851 224 K CB 2.039 34.551 32.500 0.019 0.000 1.261 224 K HN 0.773 nan 8.250 nan 0.000 0.451 225 T N -1.125 113.431 114.554 0.003 0.000 2.916 225 T HA 0.052 4.511 4.350 0.182 0.000 0.303 225 T C 1.082 175.787 174.700 0.009 0.000 1.025 225 T CA -0.327 61.775 62.100 0.004 0.000 1.142 225 T CB 1.123 69.988 68.868 -0.005 0.000 0.947 225 T HN 0.649 nan 8.240 nan 0.000 0.544 226 K N 1.550 121.956 120.400 0.011 0.000 2.063 226 K HA -0.192 4.237 4.320 0.182 0.000 0.208 226 K C 1.545 178.150 176.600 0.008 0.000 1.048 226 K CA 1.997 58.290 56.287 0.010 0.000 0.928 226 K CB -0.236 32.269 32.500 0.009 0.000 0.713 226 K HN 0.868 nan 8.250 nan 0.000 0.442 227 D N -0.125 120.279 120.400 0.007 0.000 2.349 227 D HA -0.105 4.645 4.640 0.182 0.000 0.224 227 D C -0.108 176.195 176.300 0.006 0.000 1.029 227 D CA 0.178 54.182 54.000 0.007 0.000 0.879 227 D CB 0.087 40.892 40.800 0.009 0.000 0.906 227 D HN 0.101 nan 8.370 nan 0.000 0.528 228 R N -0.278 120.225 120.500 0.004 0.000 3.875 228 R HA -0.153 4.297 4.340 0.182 0.000 0.321 228 R C 0.057 176.356 176.300 -0.002 0.000 1.196 228 R CA 0.925 57.026 56.100 0.002 0.000 0.868 228 R CB -3.419 26.884 30.300 0.005 0.000 1.333 228 R HN 0.579 nan 8.270 nan 0.000 0.522 229 S N -0.108 115.590 115.700 -0.004 0.000 2.600 229 S HA 0.463 5.043 4.470 0.182 0.000 0.265 229 S C 1.095 175.678 174.600 -0.029 0.000 1.325 229 S CA -0.921 57.273 58.200 -0.010 0.000 1.002 229 S CB 1.403 64.601 63.200 -0.003 0.000 0.921 229 S HN 0.281 nan 8.310 nan 0.000 0.554 230 L N 1.716 122.912 121.223 -0.046 0.000 2.483 230 L HA 0.338 4.787 4.340 0.182 0.000 0.275 230 L C 0.727 177.534 176.870 -0.104 0.000 1.220 230 L CA -0.050 54.747 54.840 -0.071 0.000 0.833 230 L CB 0.787 42.795 42.059 -0.084 0.000 1.102 230 L HN 0.831 nan 8.230 nan 0.000 0.490 231 S N 1.113 116.753 115.700 -0.100 0.000 2.540 231 S HA 0.830 5.410 4.470 0.182 0.000 0.275 231 S C -0.966 173.566 174.600 -0.114 0.000 1.123 231 S CA -0.372 57.761 58.200 -0.113 0.000 0.907 231 S CB 1.755 64.909 63.200 -0.078 0.000 1.081 231 S HN 0.739 nan 8.310 nan 0.000 0.476 232 A N 2.874 125.619 122.820 -0.125 0.000 2.469 232 A HA 0.897 5.326 4.320 0.182 0.000 0.299 232 A C -0.982 176.549 177.584 -0.089 0.000 1.098 232 A CA -0.645 51.325 52.037 -0.112 0.000 0.737 232 A CB 1.934 20.880 19.000 -0.091 0.000 1.312 232 A HN 0.793 nan 8.150 nan 0.000 0.414 233 Q N 0.022 119.749 119.800 -0.123 0.000 2.353 233 Q HA 0.620 5.069 4.340 0.182 0.000 0.275 233 Q C -2.364 173.525 176.000 -0.185 0.000 1.029 233 Q CA -0.436 55.310 55.803 -0.093 0.000 0.848 233 Q CB 1.876 30.549 28.738 -0.107 0.000 1.390 233 Q HN 0.723 nan 8.270 nan 0.000 0.401 234 Y N 0.507 120.727 120.300 -0.133 0.000 2.545 234 Y HA 0.512 5.170 4.550 0.180 0.000 0.348 234 Y C -0.701 175.115 175.900 -0.140 0.000 1.002 234 Y CA -0.654 57.348 58.100 -0.163 0.000 1.039 234 Y CB 2.496 40.832 38.460 -0.206 0.000 1.271 234 Y HN 0.653 nan 8.280 nan 0.000 0.467 235 E N 1.689 121.876 120.200 -0.023 0.000 2.308 235 E HA 0.409 4.868 4.350 0.182 0.000 0.275 235 E C -1.952 174.576 176.600 -0.121 0.000 0.890 235 E CA -0.683 55.711 56.400 -0.009 0.000 0.754 235 E CB 1.323 31.051 29.700 0.046 0.000 1.207 235 E HN 0.674 nan 8.360 nan 0.000 0.426 236 H N 1.407 120.540 119.070 0.105 0.000 2.821 236 H HA 0.361 5.025 4.556 0.179 0.000 0.373 236 H C -0.836 174.503 175.328 0.018 0.000 1.165 236 H CA -0.565 55.522 56.048 0.065 0.000 1.154 236 H CB 2.328 32.126 29.762 0.060 0.000 1.765 236 H HN 0.429 nan 8.280 nan 0.000 0.549 237 T N 4.039 118.684 114.554 0.152 0.000 2.806 237 T HA 0.484 4.943 4.350 0.182 0.000 0.290 237 T C 0.774 175.431 174.700 -0.072 0.000 0.966 237 T CA -0.520 61.590 62.100 0.018 0.000 1.060 237 T CB 0.134 69.024 68.868 0.037 0.000 0.927 237 T HN 0.465 nan 8.240 nan 0.000 0.485 238 I N -0.130 120.310 120.570 -0.216 0.000 3.042 238 I HA 0.878 5.158 4.170 0.182 0.000 0.310 238 I C -1.104 174.824 176.117 -0.315 0.000 1.117 238 I CA -1.352 59.777 61.300 -0.285 0.000 1.003 238 I CB 2.105 39.886 38.000 -0.364 0.000 1.228 238 I HN 0.366 nan 8.210 nan 0.000 0.443 239 V N 4.737 124.517 119.914 -0.223 0.000 2.555 239 V HA 0.483 4.713 4.120 0.182 0.000 0.302 239 V C -0.184 175.829 176.094 -0.136 0.000 1.038 239 V CA -0.530 61.674 62.300 -0.159 0.000 0.887 239 V CB 1.980 33.750 31.823 -0.089 0.000 0.991 239 V HN 0.614 nan 8.190 nan 0.000 0.434 240 V N 6.663 126.531 119.914 -0.077 0.000 2.572 240 V HA 0.333 4.563 4.120 0.182 0.000 0.291 240 V C 0.909 176.998 176.094 -0.008 0.000 1.039 240 V CA 0.522 62.815 62.300 -0.012 0.000 1.055 240 V CB 1.042 32.913 31.823 0.080 0.000 0.969 240 V HN 1.094 nan 8.190 nan 0.000 0.482 241 T N 0.237 114.787 114.554 -0.007 0.000 2.893 241 T HA 0.271 4.731 4.350 0.182 0.000 0.279 241 T C 0.781 175.484 174.700 0.005 0.000 0.991 241 T CA -0.594 61.503 62.100 -0.005 0.000 0.950 241 T CB 1.002 69.865 68.868 -0.008 0.000 1.223 241 T HN 0.497 nan 8.240 nan 0.000 0.585 242 D N 1.007 121.410 120.400 0.004 0.000 2.218 242 D HA -0.089 4.661 4.640 0.182 0.000 0.204 242 D C 1.409 177.714 176.300 0.008 0.000 0.976 242 D CA 1.321 55.325 54.000 0.006 0.000 0.853 242 D CB -0.061 40.742 40.800 0.004 0.000 0.939 242 D HN 0.776 nan 8.370 nan 0.000 0.481 243 N N -1.261 117.450 118.700 0.020 0.000 2.167 243 N HA 0.164 5.013 4.740 0.182 0.000 0.234 243 N C 0.769 176.333 175.510 0.091 0.000 1.312 243 N CA 0.324 53.399 53.050 0.041 0.000 0.861 243 N CB 1.571 40.090 38.487 0.053 0.000 1.217 243 N HN 0.176 nan 8.380 nan 0.000 0.504 244 G N 0.465 109.302 108.800 0.062 0.000 2.579 244 G HA2 0.278 4.348 3.960 0.182 0.000 0.080 244 G HA3 0.278 4.348 3.960 0.182 0.000 0.080 244 G C -1.525 173.406 174.900 0.052 0.000 1.040 244 G CA 0.038 45.216 45.100 0.130 0.000 1.118 244 G HN 0.775 nan 8.290 nan 0.000 0.485 245 C N -1.234 118.089 119.300 0.039 0.000 3.332 245 C HA 0.902 5.472 4.460 0.182 0.000 0.329 245 C C -1.023 173.932 174.990 -0.058 0.000 1.434 245 C CA -0.581 58.419 59.018 -0.029 0.000 1.314 245 C CB 1.336 29.040 27.740 -0.060 0.000 1.664 245 C HN 1.113 nan 8.230 nan 0.000 0.457 246 E N 0.577 120.722 120.200 -0.090 0.000 2.224 246 E HA 0.623 5.082 4.350 0.182 0.000 0.265 246 E C -1.313 175.205 176.600 -0.137 0.000 0.878 246 E CA -0.586 55.752 56.400 -0.103 0.000 0.759 246 E CB 1.409 31.058 29.700 -0.086 0.000 1.164 246 E HN 0.680 nan 8.360 nan 0.000 0.414 247 I N 6.327 126.798 120.570 -0.165 0.000 2.363 247 I HA 0.046 4.326 4.170 0.182 0.000 0.292 247 I C 1.146 177.159 176.117 -0.173 0.000 1.075 247 I CA -0.030 61.139 61.300 -0.219 0.000 1.333 247 I CB 0.720 38.502 38.000 -0.363 0.000 1.415 247 I HN 0.629 nan 8.210 nan 0.000 0.502 248 L N 4.554 125.703 121.223 -0.123 0.000 2.341 248 L HA -0.024 4.425 4.340 0.182 0.000 0.214 248 L C 1.654 178.505 176.870 -0.031 0.000 1.115 248 L CA 0.747 55.544 54.840 -0.070 0.000 0.820 248 L CB -0.461 41.568 42.059 -0.050 0.000 0.944 248 L HN 0.734 nan 8.230 nan 0.000 0.452 249 T N -2.545 112.003 114.554 -0.010 0.000 3.248 249 T HA 0.268 4.728 4.350 0.182 0.000 0.271 249 T C 0.110 174.877 174.700 0.112 0.000 1.005 249 T CA -0.392 61.772 62.100 0.105 0.000 0.902 249 T CB -0.165 68.855 68.868 0.253 0.000 1.102 249 T HN -0.079 nan 8.240 nan 0.000 0.548 250 L N 2.501 123.684 121.223 -0.066 0.000 2.485 250 L HA 0.360 4.809 4.340 0.182 0.000 0.275 250 L C 0.348 177.258 176.870 0.068 0.000 1.207 250 L CA 0.324 55.125 54.840 -0.065 0.000 0.855 250 L CB 0.347 42.326 42.059 -0.133 0.000 1.114 250 L HN 0.243 nan 8.230 nan 0.000 0.485 251 R N 3.055 123.631 120.500 0.127 0.000 2.787 251 R HA 0.259 4.708 4.340 0.182 0.000 0.271 251 R C 0.783 177.127 176.300 0.073 0.000 0.993 251 R CA -0.859 55.305 56.100 0.107 0.000 0.993 251 R CB 1.233 31.611 30.300 0.131 0.000 1.155 251 R HN 0.595 nan 8.270 nan 0.000 0.486 252 K N 1.175 121.610 120.400 0.058 0.000 2.127 252 K HA -0.204 4.225 4.320 0.182 0.000 0.208 252 K C 0.872 177.501 176.600 0.049 0.000 1.047 252 K CA 2.253 58.566 56.287 0.044 0.000 0.927 252 K CB 0.059 32.583 32.500 0.040 0.000 0.716 252 K HN 0.649 nan 8.250 nan 0.000 0.450 253 D N -0.320 120.118 120.400 0.064 0.000 2.339 253 D HA -0.064 4.685 4.640 0.182 0.000 0.217 253 D C -0.319 176.036 176.300 0.092 0.000 1.050 253 D CA 0.030 54.068 54.000 0.063 0.000 0.856 253 D CB -0.149 40.681 40.800 0.051 0.000 0.922 253 D HN 0.061 nan 8.370 nan 0.000 0.518 254 D N 1.745 122.219 120.400 0.123 0.000 2.425 254 D HA 0.008 4.758 4.640 0.182 0.000 0.247 254 D C 0.666 177.040 176.300 0.123 0.000 1.147 254 D CA 0.621 54.738 54.000 0.195 0.000 0.879 254 D CB 1.388 42.303 40.800 0.191 0.000 1.179 254 D HN 0.160 nan 8.370 nan 0.000 0.456 255 T N 0.799 115.471 114.554 0.197 0.000 3.218 255 T HA 0.481 4.941 4.350 0.182 0.000 0.241 255 T C 0.394 175.042 174.700 -0.087 0.000 0.929 255 T CA -0.563 61.593 62.100 0.093 0.000 0.979 255 T CB -0.325 68.629 68.868 0.142 0.000 1.129 255 T HN 0.317 nan 8.240 nan 0.000 0.559 256 I N 1.558 121.970 120.570 -0.263 0.000 2.775 256 I HA 0.451 4.731 4.170 0.182 0.000 0.295 256 I C -2.591 173.363 176.117 -0.272 0.000 1.287 256 I CA -2.679 58.358 61.300 -0.437 0.000 1.029 256 I CB 2.846 40.251 38.000 -0.991 0.000 1.282 256 I HN 0.043 nan 8.210 nan 0.000 0.426 257 P HA 0.226 nan 4.420 nan 0.000 0.276 257 P C 0.005 177.202 177.300 -0.171 0.000 1.244 257 P CA -0.256 62.750 63.100 -0.158 0.000 0.801 257 P CB 1.463 33.083 31.700 -0.133 0.000 1.006 258 A N 2.950 125.688 122.820 -0.137 0.000 1.858 258 A HA -0.078 4.352 4.320 0.182 0.000 0.216 258 A C 1.295 178.801 177.584 -0.131 0.000 1.190 258 A CA 1.180 53.132 52.037 -0.141 0.000 0.617 258 A CB -1.077 17.860 19.000 -0.106 0.000 0.827 258 A HN 0.582 nan 8.150 nan 0.000 0.443 259 I N 0.434 120.941 120.570 -0.105 0.000 2.315 259 I HA 0.299 4.578 4.170 0.182 0.000 0.291 259 I C -0.911 175.150 176.117 -0.093 0.000 1.006 259 I CA -0.075 61.173 61.300 -0.087 0.000 1.265 259 I CB 1.383 39.343 38.000 -0.067 0.000 1.387 259 I HN 0.156 nan 8.210 nan 0.000 0.475 260 I N 6.358 126.879 120.570 -0.083 0.000 2.328 260 I HA 0.258 4.537 4.170 0.182 0.000 0.287 260 I C -0.111 175.979 176.117 -0.045 0.000 1.012 260 I CA -0.136 61.110 61.300 -0.090 0.000 1.195 260 I CB 1.024 38.979 38.000 -0.076 0.000 1.350 260 I HN 0.557 nan 8.210 nan 0.000 0.464 261 S N 4.896 120.538 115.700 -0.097 0.000 2.501 261 S HA 0.602 5.182 4.470 0.182 0.000 0.301 261 S C -0.497 174.015 174.600 -0.146 0.000 1.096 261 S CA -0.883 57.293 58.200 -0.040 0.000 1.063 261 S CB 1.570 64.747 63.200 -0.039 0.000 1.042 261 S HN 0.466 nan 8.310 nan 0.000 0.494 262 H N 0.000 119.056 119.070 -0.024 0.000 2.539 262 H HA 0.000 4.665 4.556 0.182 0.000 0.296 262 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 262 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496