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 2vug_1_B DATA FIRST_RESID 10 DATA SEQUENCE KEILVKLGLT EDRIETLEMK GGIIEDEFDG IRYVRFKDSA GKLRRGTVVI DATA SEQUENCE DEEYVIPGFP HIKRIINLRS GIRRIFKRGE FYVEEKVDGY NVRVVMYKGK DATA SEQUENCE MLGITRGGFI CPFTTERIPD FVPQEFFKDN PNLILVGEMA GPESPYLVEG DATA SEQUENCE PPYVKEDIQF FLFDVQEIKT GRSLPVEERL KIAEEYGINH VEVFGKYTKD DATA SEQUENCE DVDELYQLIE RLSKEGREGI IMKSPDMKKI VKYVTPYANI NDIKIGARVF DATA SEQUENCE YELPPGYFTS RISRLAFYLA EKRIKGEEFE RVAKELGSAL LQPFVESIFD DATA SEQUENCE VEQEEDIHEL FKVRVKRIET AYKMVTHFEK LGLKIEIVDI EEIKDGWRIT DATA SEQUENCE FKRLYPDATN EIRELIGGKA FVD 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.599 176.600 -0.001 0.000 0.988 10 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 10 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 11 E N 1.686 121.880 120.200 -0.009 0.000 2.478 11 E HA 0.057 4.409 4.350 0.002 0.000 0.198 11 E C 1.650 178.247 176.600 -0.005 0.000 1.046 11 E CA 0.951 57.350 56.400 -0.003 0.000 0.870 11 E CB -0.152 29.537 29.700 -0.019 0.000 0.818 11 E HN 0.617 nan 8.360 nan 0.000 0.527 12 I N 0.292 120.854 120.570 -0.013 0.000 2.394 12 I HA -0.230 3.942 4.170 0.002 0.000 0.251 12 I C 2.101 178.223 176.117 0.008 0.000 1.136 12 I CA 1.172 62.465 61.300 -0.010 0.000 1.425 12 I CB -0.911 37.078 38.000 -0.017 0.000 1.079 12 I HN 0.229 nan 8.210 nan 0.000 0.425 13 L N 0.357 121.588 121.223 0.012 0.000 2.109 13 L HA -0.105 4.237 4.340 0.002 0.000 0.207 13 L C 2.690 179.580 176.870 0.032 0.000 1.086 13 L CA 0.721 55.573 54.840 0.021 0.000 0.760 13 L CB -0.261 41.810 42.059 0.019 0.000 0.910 13 L HN 0.032 nan 8.230 nan 0.000 0.437 14 V N -0.162 119.774 119.914 0.037 0.000 2.343 14 V HA -0.305 3.816 4.120 0.002 0.000 0.247 14 V C 2.455 178.589 176.094 0.067 0.000 1.051 14 V CA 1.658 63.990 62.300 0.053 0.000 1.036 14 V CB -0.567 31.291 31.823 0.059 0.000 0.654 14 V HN 0.402 nan 8.190 nan 0.000 0.451 15 K N -0.292 120.147 120.400 0.065 0.000 2.057 15 K HA -0.097 4.224 4.320 0.002 0.000 0.207 15 K C 2.126 178.772 176.600 0.077 0.000 1.049 15 K CA 1.295 57.637 56.287 0.091 0.000 0.931 15 K CB -0.279 32.263 32.500 0.071 0.000 0.714 15 K HN 0.377 nan 8.250 nan 0.000 0.440 16 L N -0.005 121.250 121.223 0.052 0.000 2.191 16 L HA -0.122 4.219 4.340 0.002 0.000 0.212 16 L C 2.217 179.113 176.870 0.042 0.000 1.103 16 L CA 1.008 55.874 54.840 0.043 0.000 0.769 16 L CB -0.609 41.468 42.059 0.031 0.000 0.908 16 L HN 0.335 nan 8.230 nan 0.000 0.438 17 G N -0.661 108.166 108.800 0.045 0.000 2.615 17 G HA2 -0.086 3.876 3.960 0.002 0.000 0.213 17 G HA3 -0.086 3.876 3.960 0.002 0.000 0.213 17 G C 1.188 176.114 174.900 0.043 0.000 1.135 17 G CA 0.640 45.766 45.100 0.043 0.000 0.772 17 G HN 0.315 nan 8.290 nan 0.000 0.542 18 L N -1.230 120.023 121.223 0.050 0.000 2.658 18 L HA 0.286 4.627 4.340 0.002 0.000 0.222 18 L C 1.164 178.060 176.870 0.043 0.000 1.033 18 L CA 1.004 55.871 54.840 0.045 0.000 0.949 18 L CB 0.425 42.516 42.059 0.053 0.000 1.698 18 L HN 0.125 nan 8.230 nan 0.000 0.498 19 T N -2.822 111.767 114.554 0.057 0.000 2.742 19 T HA 0.657 5.008 4.350 0.002 0.000 0.282 19 T C -0.270 174.458 174.700 0.047 0.000 1.025 19 T CA -0.799 61.333 62.100 0.053 0.000 1.020 19 T CB 2.014 70.924 68.868 0.069 0.000 1.317 19 T HN 0.027 nan 8.240 nan 0.000 0.538 20 E N 0.279 120.504 120.200 0.041 0.000 3.262 20 E HA 0.313 4.665 4.350 0.002 0.000 0.257 20 E C 0.372 176.990 176.600 0.030 0.000 1.195 20 E CA -0.354 56.064 56.400 0.031 0.000 1.160 20 E CB 0.259 29.975 29.700 0.025 0.000 1.416 20 E HN 0.867 nan 8.360 nan 0.000 0.630 21 D N -0.161 120.252 120.400 0.022 0.000 2.392 21 D HA -0.155 4.487 4.640 0.002 0.000 0.228 21 D C 1.417 177.728 176.300 0.019 0.000 1.003 21 D CA 0.450 54.460 54.000 0.017 0.000 0.917 21 D CB -0.195 40.612 40.800 0.013 0.000 0.890 21 D HN 0.371 nan 8.370 nan 0.000 0.532 22 R N 0.614 121.130 120.500 0.027 0.000 2.241 22 R HA -0.053 4.288 4.340 0.002 0.000 0.224 22 R C 1.779 178.101 176.300 0.038 0.000 1.101 22 R CA 0.835 56.954 56.100 0.031 0.000 0.995 22 R CB -0.780 29.542 30.300 0.037 0.000 0.870 22 R HN 0.257 nan 8.270 nan 0.000 0.463 23 I N 1.732 122.325 120.570 0.038 0.000 2.248 23 I HA -0.279 3.892 4.170 0.002 0.000 0.248 23 I C 2.581 178.700 176.117 0.003 0.000 1.107 23 I CA 1.727 63.043 61.300 0.028 0.000 1.373 23 I CB -0.264 37.750 38.000 0.023 0.000 1.055 23 I HN 0.281 nan 8.210 nan 0.000 0.418 24 E N 0.847 121.049 120.200 0.004 0.000 2.072 24 E HA -0.174 4.177 4.350 0.002 0.000 0.191 24 E C 2.038 178.638 176.600 0.000 0.000 0.985 24 E CA 2.101 58.499 56.400 -0.003 0.000 0.801 24 E CB -0.348 29.352 29.700 -0.000 0.000 0.750 24 E HN 0.390 nan 8.360 nan 0.000 0.452 25 T N 1.055 115.615 114.554 0.009 0.000 2.759 25 T HA -0.125 4.226 4.350 0.002 0.000 0.269 25 T C 1.890 176.598 174.700 0.014 0.000 1.042 25 T CA 1.266 63.373 62.100 0.013 0.000 1.140 25 T CB -0.274 68.606 68.868 0.020 0.000 0.864 25 T HN 0.119 nan 8.240 nan 0.000 0.455 26 L N 0.719 121.952 121.223 0.017 0.000 2.093 26 L HA -0.050 4.292 4.340 0.002 0.000 0.208 26 L C 2.660 179.520 176.870 -0.018 0.000 1.085 26 L CA 1.205 56.053 54.840 0.013 0.000 0.755 26 L CB -0.468 41.606 42.059 0.026 0.000 0.904 26 L HN 0.317 nan 8.230 nan 0.000 0.435 27 E N -0.537 119.646 120.200 -0.028 0.000 2.455 27 E HA -0.227 4.124 4.350 0.002 0.000 0.202 27 E C 2.073 178.656 176.600 -0.029 0.000 1.045 27 E CA 0.541 56.916 56.400 -0.042 0.000 0.872 27 E CB -0.003 29.674 29.700 -0.039 0.000 0.792 27 E HN 0.426 nan 8.360 nan 0.000 0.542 28 M N 0.412 120.003 119.600 -0.015 0.000 2.115 28 M HA -0.147 4.334 4.480 0.002 0.000 0.258 28 M C 1.293 177.588 176.300 -0.008 0.000 1.071 28 M CA 1.694 56.990 55.300 -0.008 0.000 1.100 28 M CB -0.328 32.273 32.600 0.002 0.000 1.292 28 M HN -0.184 nan 8.290 nan 0.000 0.415 29 K N -0.088 120.309 120.400 -0.005 0.000 3.306 29 K HA 0.445 4.766 4.320 0.002 0.000 0.169 29 K C -1.123 175.478 176.600 0.002 0.000 1.110 29 K CA 0.379 56.665 56.287 -0.001 0.000 0.783 29 K CB 0.427 32.933 32.500 0.009 0.000 0.958 29 K HN 0.506 nan 8.250 nan 0.000 0.581 30 G N -0.375 108.414 108.800 -0.018 0.000 2.453 30 G HA2 0.393 4.354 3.960 0.002 0.000 0.665 30 G HA3 0.393 4.354 3.960 0.002 0.000 0.665 30 G C -0.018 174.846 174.900 -0.060 0.000 1.411 30 G CA -0.013 45.073 45.100 -0.023 0.000 0.889 30 G HN 1.025 nan 8.290 nan 0.000 0.651 31 G N -0.241 108.486 108.800 -0.122 0.000 2.963 31 G HA2 0.376 4.337 3.960 0.002 0.000 0.262 31 G HA3 0.376 4.337 3.960 0.002 0.000 0.262 31 G C 0.052 174.755 174.900 -0.329 0.000 1.043 31 G CA 0.359 45.272 45.100 -0.312 0.000 1.223 31 G HN 2.265 nan 8.290 nan 0.000 0.574 32 I N -0.821 119.573 120.570 -0.292 0.000 3.108 32 I HA 0.840 5.012 4.170 0.002 0.000 0.312 32 I C 0.314 176.264 176.117 -0.278 0.000 1.095 32 I CA -2.102 59.055 61.300 -0.240 0.000 1.000 32 I CB 1.752 39.645 38.000 -0.178 0.000 1.229 32 I HN 0.090 nan 8.210 nan 0.000 0.454 33 I N 1.429 121.853 120.570 -0.243 0.000 2.612 33 I HA 0.548 4.720 4.170 0.002 0.000 0.295 33 I C -0.062 175.848 176.117 -0.344 0.000 1.011 33 I CA -0.069 61.068 61.300 -0.273 0.000 1.326 33 I CB 1.095 38.984 38.000 -0.185 0.000 1.427 33 I HN 0.827 nan 8.210 nan 0.000 0.537 34 E N 2.139 122.054 120.200 -0.474 0.000 2.393 34 E HA 0.115 4.466 4.350 0.002 0.000 0.282 34 E C -1.944 174.374 176.600 -0.471 0.000 1.096 34 E CA -0.588 55.530 56.400 -0.470 0.000 0.866 34 E CB 2.217 31.604 29.700 -0.522 0.000 1.232 34 E HN 0.774 nan 8.360 nan 0.000 0.431 35 D N 1.066 121.353 120.400 -0.189 0.000 2.332 35 D HA 0.533 5.174 4.640 0.002 0.000 0.252 35 D C -0.235 176.150 176.300 0.142 0.000 1.050 35 D CA 0.089 54.078 54.000 -0.019 0.000 0.970 35 D CB 1.385 42.185 40.800 0.000 0.000 1.141 35 D HN 0.505 nan 8.370 nan 0.000 0.485 36 E N -1.151 119.170 120.200 0.202 0.000 2.405 36 E HA 0.489 4.841 4.350 0.002 0.000 0.249 36 E C 1.420 178.095 176.600 0.125 0.000 1.028 36 E CA -0.255 56.284 56.400 0.231 0.000 0.897 36 E CB -0.579 29.208 29.700 0.144 0.000 1.262 36 E HN 0.574 nan 8.360 nan 0.000 0.442 37 F N -0.760 119.246 119.950 0.094 0.000 2.135 37 F HA 0.071 4.599 4.527 0.002 0.000 0.300 37 F C 1.667 177.495 175.800 0.047 0.000 1.074 37 F CA 3.147 61.183 58.000 0.060 0.000 1.262 37 F CB -1.195 37.821 39.000 0.026 0.000 1.013 37 F HN 0.943 nan 8.300 nan 0.000 0.489 38 D N -1.268 119.156 120.400 0.040 0.000 2.861 38 D HA 0.506 5.148 4.640 0.002 0.000 0.357 38 D C 1.044 177.368 176.300 0.040 0.000 1.250 38 D CA 0.074 54.095 54.000 0.035 0.000 0.802 38 D CB -0.541 40.274 40.800 0.025 0.000 1.141 38 D HN 1.878 nan 8.370 nan 0.000 0.489 39 G N 0.774 109.604 108.800 0.050 0.000 2.356 39 G HA2 -0.228 3.733 3.960 0.002 0.000 0.296 39 G HA3 -0.228 3.733 3.960 0.002 0.000 0.296 39 G C 0.373 175.302 174.900 0.048 0.000 1.022 39 G CA 0.331 45.459 45.100 0.046 0.000 0.961 39 G HN 0.948 nan 8.290 nan 0.000 0.510 40 I N 1.114 121.720 120.570 0.061 0.000 2.313 40 I HA 0.234 4.406 4.170 0.002 0.000 0.286 40 I C 1.258 177.430 176.117 0.091 0.000 1.091 40 I CA -0.912 60.410 61.300 0.037 0.000 1.216 40 I CB 0.354 38.326 38.000 -0.047 0.000 1.434 40 I HN 0.399 nan 8.210 nan 0.000 0.487 41 R N 6.417 126.947 120.500 0.051 0.000 2.585 41 R HA 0.238 4.580 4.340 0.002 0.000 0.275 41 R C -1.236 175.107 176.300 0.072 0.000 1.018 41 R CA 0.214 56.327 56.100 0.020 0.000 1.072 41 R CB 0.334 30.614 30.300 -0.032 0.000 0.953 41 R HN 0.596 nan 8.270 nan 0.000 0.419 42 Y N -1.247 118.991 120.300 -0.103 0.000 2.638 42 Y HA 0.580 5.131 4.550 0.002 0.000 0.335 42 Y C -1.722 174.114 175.900 -0.107 0.000 1.155 42 Y CA -1.548 56.486 58.100 -0.110 0.000 1.046 42 Y CB 0.972 39.354 38.460 -0.131 0.000 1.303 42 Y HN 0.230 nan 8.280 nan 0.000 0.460 43 V N 3.203 123.122 119.914 0.009 0.000 2.417 43 V HA 0.535 4.656 4.120 0.002 0.000 0.291 43 V C -0.366 175.712 176.094 -0.027 0.000 1.024 43 V CA -0.799 61.419 62.300 -0.136 0.000 0.861 43 V CB 1.362 33.080 31.823 -0.174 0.000 0.985 43 V HN 0.815 nan 8.190 nan 0.000 0.436 44 R N 4.116 124.528 120.500 -0.148 0.000 2.295 44 R HA 0.429 4.771 4.340 0.002 0.000 0.324 44 R C -1.337 174.874 176.300 -0.148 0.000 0.968 44 R CA -0.578 55.489 56.100 -0.056 0.000 0.837 44 R CB 0.770 30.974 30.300 -0.160 0.000 1.133 44 R HN 0.538 nan 8.270 nan 0.000 0.450 45 F N 5.134 125.072 119.950 -0.021 0.000 2.468 45 F HA 0.070 4.599 4.527 0.002 0.000 0.356 45 F C 1.585 177.379 175.800 -0.010 0.000 1.167 45 F CA -0.058 57.936 58.000 -0.011 0.000 1.135 45 F CB 1.041 40.046 39.000 0.009 0.000 1.197 45 F HN 0.620 nan 8.300 nan 0.000 0.569 46 K N 1.656 122.107 120.400 0.084 0.000 2.025 46 K HA -0.064 4.258 4.320 0.002 0.000 0.207 46 K C -0.076 176.599 176.600 0.126 0.000 1.049 46 K CA 1.470 57.807 56.287 0.084 0.000 0.933 46 K CB 0.096 32.618 32.500 0.037 0.000 0.714 46 K HN 0.384 nan 8.250 nan 0.000 0.438 47 D N 0.290 120.773 120.400 0.139 0.000 2.269 47 D HA 0.139 4.781 4.640 0.002 0.000 0.244 47 D C -0.960 175.449 176.300 0.182 0.000 0.992 47 D CA -0.302 53.779 54.000 0.136 0.000 0.894 47 D CB 1.878 42.738 40.800 0.100 0.000 1.248 47 D HN 0.313 nan 8.370 nan 0.000 0.468 48 S N -0.120 115.652 115.700 0.119 0.000 2.474 48 S HA 0.636 5.107 4.470 0.002 0.000 0.276 48 S C -0.234 174.403 174.600 0.061 0.000 1.227 48 S CA -0.843 57.398 58.200 0.068 0.000 1.050 48 S CB 1.326 64.544 63.200 0.029 0.000 0.939 48 S HN 0.512 nan 8.310 nan 0.000 0.490 49 A N 2.967 125.811 122.820 0.040 0.000 2.356 49 A HA 0.903 5.225 4.320 0.002 0.000 0.310 49 A C 0.934 178.503 177.584 -0.025 0.000 1.075 49 A CA -0.183 51.882 52.037 0.046 0.000 0.746 49 A CB 0.654 19.736 19.000 0.136 0.000 1.221 49 A HN 2.136 nan 8.150 nan 0.000 0.443 50 G N 2.406 111.199 108.800 -0.011 0.000 2.565 50 G HA2 -0.343 3.618 3.960 0.002 0.000 0.295 50 G HA3 -0.343 3.618 3.960 0.002 0.000 0.295 50 G C 0.606 175.474 174.900 -0.054 0.000 1.165 50 G CA 1.001 46.085 45.100 -0.027 0.000 0.977 50 G HN 1.076 nan 8.290 nan 0.000 0.546 51 K N 0.340 120.694 120.400 -0.077 0.000 2.358 51 K HA 0.482 4.803 4.320 0.002 0.000 0.197 51 K C 0.612 177.132 176.600 -0.133 0.000 1.025 51 K CA -0.019 56.219 56.287 -0.081 0.000 1.104 51 K CB 0.418 32.882 32.500 -0.059 0.000 0.855 51 K HN 0.358 nan 8.250 nan 0.000 0.531 52 L N 2.590 123.677 121.223 -0.227 0.000 2.255 52 L HA 0.362 4.704 4.340 0.002 0.000 0.289 52 L C 0.047 176.712 176.870 -0.342 0.000 1.046 52 L CA -0.758 53.852 54.840 -0.383 0.000 0.816 52 L CB 0.759 42.352 42.059 -0.775 0.000 1.197 52 L HN 0.011 nan 8.230 nan 0.000 0.427 53 R N 2.031 122.407 120.500 -0.207 0.000 2.738 53 R HA 0.335 4.676 4.340 0.002 0.000 0.275 53 R C 0.084 176.348 176.300 -0.060 0.000 1.121 53 R CA -0.744 55.291 56.100 -0.108 0.000 1.207 53 R CB 0.403 30.657 30.300 -0.077 0.000 1.141 53 R HN 0.465 nan 8.270 nan 0.000 0.571 54 R N 0.244 120.748 120.500 0.007 0.000 2.638 54 R HA 0.002 4.343 4.340 0.002 0.000 0.268 54 R C 0.863 177.210 176.300 0.078 0.000 1.006 54 R CA 1.413 57.554 56.100 0.069 0.000 1.088 54 R CB 0.116 30.457 30.300 0.070 0.000 0.950 54 R HN 0.958 nan 8.270 nan 0.000 0.419 55 G N 1.972 110.852 108.800 0.133 0.000 2.159 55 G HA2 -0.286 3.675 3.960 0.002 0.000 0.256 55 G HA3 -0.286 3.675 3.960 0.002 0.000 0.256 55 G C 0.128 175.113 174.900 0.142 0.000 0.977 55 G CA 0.364 45.547 45.100 0.139 0.000 0.652 55 G HN 0.602 nan 8.290 nan 0.000 0.531 56 T N 0.810 115.458 114.554 0.156 0.000 2.834 56 T HA 0.462 4.813 4.350 0.002 0.000 0.298 56 T C 0.424 175.301 174.700 0.295 0.000 0.966 56 T CA 0.002 62.191 62.100 0.149 0.000 1.141 56 T CB 2.316 71.149 68.868 -0.060 0.000 0.905 56 T HN 0.390 nan 8.240 nan 0.000 0.535 57 V N 4.406 124.440 119.914 0.200 0.000 2.483 57 V HA 0.458 4.579 4.120 0.002 0.000 0.295 57 V C -0.135 176.078 176.094 0.198 0.000 1.035 57 V CA -0.669 61.749 62.300 0.196 0.000 0.896 57 V CB 1.944 33.799 31.823 0.054 0.000 0.986 57 V HN 0.696 nan 8.190 nan 0.000 0.447 58 V N 6.336 126.384 119.914 0.224 0.000 2.407 58 V HA 0.422 4.543 4.120 0.002 0.000 0.291 58 V C 0.462 176.638 176.094 0.137 0.000 1.018 58 V CA -0.137 62.273 62.300 0.183 0.000 0.842 58 V CB 1.422 33.372 31.823 0.213 0.000 0.996 58 V HN 0.762 nan 8.190 nan 0.000 0.426 59 I N 2.611 123.231 120.570 0.083 0.000 2.927 59 I HA 0.223 4.394 4.170 0.002 0.000 0.268 59 I C 0.392 176.539 176.117 0.051 0.000 1.153 59 I CA 0.625 61.914 61.300 -0.019 0.000 1.459 59 I CB 0.400 38.198 38.000 -0.337 0.000 1.149 59 I HN 0.854 nan 8.210 nan 0.000 0.443 60 D N -1.806 118.681 120.400 0.144 0.000 2.710 60 D HA 0.007 4.648 4.640 0.002 0.000 0.276 60 D C 0.302 176.711 176.300 0.182 0.000 1.267 60 D CA -0.690 53.407 54.000 0.162 0.000 0.772 60 D CB 0.718 41.631 40.800 0.188 0.000 1.299 60 D HN -0.049 nan 8.370 nan 0.000 0.421 61 E N -0.559 119.725 120.200 0.140 0.000 2.169 61 E HA -0.353 3.998 4.350 0.002 0.000 0.202 61 E C 0.951 177.620 176.600 0.114 0.000 1.016 61 E CA 1.712 58.179 56.400 0.113 0.000 0.817 61 E CB 0.208 29.960 29.700 0.087 0.000 0.736 61 E HN 0.487 nan 8.360 nan 0.000 0.462 62 E N -0.916 119.377 120.200 0.155 0.000 2.140 62 E HA -0.004 4.348 4.350 0.002 0.000 0.191 62 E C -0.204 176.428 176.600 0.053 0.000 0.973 62 E CA 0.519 56.981 56.400 0.104 0.000 0.829 62 E CB 0.126 29.905 29.700 0.132 0.000 0.781 62 E HN 0.236 nan 8.360 nan 0.000 0.466 63 Y N 0.270 120.640 120.300 0.115 0.000 2.751 63 Y HA 0.307 4.858 4.550 0.002 0.000 0.333 63 Y C -0.815 175.131 175.900 0.077 0.000 1.122 63 Y CA -0.664 57.508 58.100 0.119 0.000 1.367 63 Y CB 0.724 39.305 38.460 0.203 0.000 1.242 63 Y HN -0.267 nan 8.280 nan 0.000 0.505 64 V N 5.348 125.342 119.914 0.134 0.000 2.304 64 V HA 0.247 4.369 4.120 0.002 0.000 0.278 64 V C -0.250 175.895 176.094 0.083 0.000 1.018 64 V CA -0.818 61.548 62.300 0.110 0.000 0.814 64 V CB 0.737 32.610 31.823 0.083 0.000 1.021 64 V HN 0.389 nan 8.190 nan 0.000 0.440 65 I N 6.450 127.077 120.570 0.095 0.000 2.294 65 I HA 0.341 4.512 4.170 0.002 0.000 0.295 65 I C -2.181 173.982 176.117 0.077 0.000 1.098 65 I CA -2.880 58.471 61.300 0.085 0.000 1.277 65 I CB 0.310 38.358 38.000 0.079 0.000 1.434 65 I HN 0.315 nan 8.210 nan 0.000 0.498 66 P HA 0.110 nan 4.420 nan 0.000 0.270 66 P C 0.532 177.873 177.300 0.068 0.000 1.223 66 P CA -0.128 62.993 63.100 0.035 0.000 0.785 66 P CB 0.663 32.376 31.700 0.021 0.000 0.923 67 G N 1.054 109.878 108.800 0.041 0.000 2.483 67 G HA2 0.233 4.194 3.960 0.002 0.000 0.248 67 G HA3 0.233 4.194 3.960 0.002 0.000 0.248 67 G C -0.910 174.054 174.900 0.107 0.000 1.248 67 G CA -0.290 44.857 45.100 0.079 0.000 0.838 67 G HN 0.359 nan 8.290 nan 0.000 0.566 68 F N 4.411 124.369 119.950 0.013 0.000 2.504 68 F HA 0.325 4.854 4.527 0.003 0.000 0.369 68 F C -1.085 174.683 175.800 -0.053 0.000 1.082 68 F CA -1.979 56.031 58.000 0.017 0.000 1.216 68 F CB 0.843 39.882 39.000 0.066 0.000 1.108 68 F HN 0.273 nan 8.300 nan 0.000 0.554 69 P HA 0.030 nan 4.420 nan 0.000 0.273 69 P C -0.629 176.441 177.300 -0.384 0.000 1.250 69 P CA -0.183 62.674 63.100 -0.405 0.000 0.793 69 P CB 0.502 31.984 31.700 -0.364 0.000 1.011 70 H N -0.008 118.996 119.070 -0.111 0.000 2.771 70 H HA 0.202 4.760 4.556 0.002 0.000 0.364 70 H C 0.266 175.540 175.328 -0.090 0.000 1.133 70 H CA 0.543 56.558 56.048 -0.055 0.000 1.423 70 H CB 0.339 30.080 29.762 -0.034 0.000 1.425 70 H HN 0.285 nan 8.280 nan 0.000 0.606 71 I N 2.915 123.539 120.570 0.089 0.000 2.355 71 I HA 0.110 4.281 4.170 0.002 0.000 0.288 71 I C 0.409 176.544 176.117 0.031 0.000 0.999 71 I CA -0.540 60.782 61.300 0.036 0.000 1.163 71 I CB 1.074 39.105 38.000 0.051 0.000 1.316 71 I HN 0.277 nan 8.210 nan 0.000 0.454 72 K N 5.598 125.998 120.400 0.001 0.000 2.380 72 K HA 0.199 4.521 4.320 0.002 0.000 0.267 72 K C 0.015 176.599 176.600 -0.025 0.000 0.990 72 K CA -0.089 56.182 56.287 -0.025 0.000 0.946 72 K CB 0.705 33.174 32.500 -0.051 0.000 0.937 72 K HN 0.502 nan 8.250 nan 0.000 0.491 73 R N 2.489 122.966 120.500 -0.038 0.000 2.711 73 R HA 0.421 4.763 4.340 0.002 0.000 0.284 73 R C -0.807 175.472 176.300 -0.034 0.000 0.968 73 R CA -0.680 55.404 56.100 -0.027 0.000 0.924 73 R CB 0.801 31.076 30.300 -0.041 0.000 1.162 73 R HN 0.667 nan 8.270 nan 0.000 0.465 74 I N 1.249 121.828 120.570 0.015 0.000 2.603 74 I HA 0.353 4.524 4.170 0.002 0.000 0.300 74 I C -0.046 176.149 176.117 0.130 0.000 1.017 74 I CA -0.933 60.376 61.300 0.014 0.000 1.098 74 I CB 1.744 39.726 38.000 -0.030 0.000 1.279 74 I HN 0.528 nan 8.210 nan 0.000 0.437 75 I N 2.054 122.638 120.570 0.023 0.000 3.445 75 I HA 0.176 4.347 4.170 0.002 0.000 0.288 75 I C 0.556 176.756 176.117 0.139 0.000 1.198 75 I CA 0.732 62.047 61.300 0.025 0.000 1.417 75 I CB -0.579 37.247 38.000 -0.290 0.000 1.205 75 I HN 0.719 nan 8.210 nan 0.000 0.448 76 N N 1.646 120.345 118.700 -0.003 0.000 2.419 76 N HA 0.097 4.839 4.740 0.002 0.000 0.277 76 N C 0.626 176.110 175.510 -0.044 0.000 1.006 76 N CA -0.121 52.951 53.050 0.038 0.000 0.923 76 N CB 2.360 40.836 38.487 -0.020 0.000 1.140 76 N HN -0.066 nan 8.380 nan 0.000 0.488 77 L N 5.103 126.262 121.223 -0.106 0.000 2.095 77 L HA 0.164 4.505 4.340 0.002 0.000 0.204 77 L C 2.434 179.176 176.870 -0.213 0.000 1.080 77 L CA 1.436 56.069 54.840 -0.344 0.000 0.759 77 L CB -0.521 41.191 42.059 -0.578 0.000 0.914 77 L HN 0.624 nan 8.230 nan 0.000 0.439 78 R N -0.661 119.780 120.500 -0.097 0.000 2.070 78 R HA -0.054 4.287 4.340 0.002 0.000 0.233 78 R C 1.124 177.379 176.300 -0.074 0.000 1.137 78 R CA 1.145 57.190 56.100 -0.092 0.000 0.945 78 R CB -0.167 30.142 30.300 0.015 0.000 0.845 78 R HN 0.420 nan 8.270 nan 0.000 0.430 79 S N -1.526 114.141 115.700 -0.054 0.000 2.632 79 S HA 0.287 4.759 4.470 0.002 0.000 0.254 79 S C 1.217 175.746 174.600 -0.118 0.000 1.291 79 S CA -0.110 58.047 58.200 -0.071 0.000 0.974 79 S CB 0.359 63.526 63.200 -0.055 0.000 1.016 79 S HN 0.625 nan 8.310 nan 0.000 0.579 80 G N 0.453 109.170 108.800 -0.138 0.000 3.718 80 G HA2 -0.359 3.602 3.960 0.002 0.000 0.224 80 G HA3 -0.359 3.602 3.960 0.002 0.000 0.224 80 G C 0.926 175.660 174.900 -0.277 0.000 1.328 80 G CA 0.730 45.715 45.100 -0.192 0.000 0.974 80 G HN 0.571 nan 8.290 nan 0.000 0.579 81 I N 1.173 121.600 120.570 -0.238 0.000 2.099 81 I HA -0.195 3.977 4.170 0.002 0.000 0.239 81 I C 3.115 179.142 176.117 -0.150 0.000 1.066 81 I CA 2.204 63.368 61.300 -0.227 0.000 1.324 81 I CB -0.323 37.596 38.000 -0.135 0.000 1.037 81 I HN 0.303 nan 8.210 nan 0.000 0.401 82 R N -0.123 120.326 120.500 -0.084 0.000 2.105 82 R HA -0.216 4.126 4.340 0.002 0.000 0.239 82 R C 2.398 178.648 176.300 -0.083 0.000 1.135 82 R CA 1.388 57.463 56.100 -0.041 0.000 0.967 82 R CB -0.445 29.840 30.300 -0.025 0.000 0.861 82 R HN 0.317 nan 8.270 nan 0.000 0.442 83 R N 0.518 120.937 120.500 -0.135 0.000 2.075 83 R HA -0.065 4.276 4.340 0.002 0.000 0.232 83 R C 2.024 178.203 176.300 -0.201 0.000 1.126 83 R CA 1.281 57.295 56.100 -0.143 0.000 0.963 83 R CB 0.086 30.301 30.300 -0.142 0.000 0.858 83 R HN 0.116 nan 8.270 nan 0.000 0.435 84 I N -0.603 119.748 120.570 -0.366 0.000 2.556 84 I HA -0.033 4.139 4.170 0.002 0.000 0.251 84 I C 0.245 176.072 176.117 -0.483 0.000 1.105 84 I CA 0.782 61.754 61.300 -0.547 0.000 1.436 84 I CB -0.344 37.108 38.000 -0.913 0.000 1.139 84 I HN -0.022 nan 8.210 nan 0.000 0.438 85 F N 2.511 122.393 119.950 -0.114 0.000 2.508 85 F HA 0.372 4.901 4.527 0.002 0.000 0.329 85 F C 1.541 177.344 175.800 0.006 0.000 1.198 85 F CA -0.958 57.014 58.000 -0.046 0.000 1.268 85 F CB -0.427 38.516 39.000 -0.095 0.000 1.584 85 F HN -0.110 nan 8.300 nan 0.000 0.570 86 K N 0.854 121.318 120.400 0.107 0.000 1.990 86 K HA -0.199 4.122 4.320 0.002 0.000 0.225 86 K C 1.305 177.965 176.600 0.101 0.000 1.053 86 K CA 1.926 58.253 56.287 0.066 0.000 0.982 86 K CB 0.003 32.527 32.500 0.040 0.000 0.734 86 K HN 0.422 nan 8.250 nan 0.000 0.448 87 R N -0.456 120.112 120.500 0.112 0.000 2.538 87 R HA 0.131 4.473 4.340 0.002 0.000 0.372 87 R C 0.694 177.064 176.300 0.117 0.000 0.950 87 R CA -0.168 55.995 56.100 0.105 0.000 1.168 87 R CB 1.261 31.598 30.300 0.063 0.000 1.542 87 R HN 0.189 nan 8.270 nan 0.000 0.536 88 G N 1.081 109.977 108.800 0.160 0.000 2.597 88 G HA2 -0.095 3.866 3.960 0.002 0.000 0.283 88 G HA3 -0.095 3.866 3.960 0.002 0.000 0.283 88 G C -0.504 174.475 174.900 0.132 0.000 1.319 88 G CA -0.153 45.038 45.100 0.151 0.000 1.054 88 G HN 0.140 nan 8.290 nan 0.000 0.583 89 E N -1.153 119.077 120.200 0.049 0.000 2.238 89 E HA 0.567 4.918 4.350 0.002 0.000 0.267 89 E C -1.255 175.266 176.600 -0.133 0.000 0.887 89 E CA -0.766 55.574 56.400 -0.100 0.000 0.769 89 E CB 1.386 30.989 29.700 -0.162 0.000 1.187 89 E HN 0.368 nan 8.360 nan 0.000 0.416 90 F N 0.755 120.493 119.950 -0.354 0.000 2.601 90 F HA 0.489 5.017 4.527 0.002 0.000 0.309 90 F C -1.584 174.049 175.800 -0.278 0.000 1.089 90 F CA -1.201 56.529 58.000 -0.450 0.000 0.940 90 F CB 0.461 38.818 39.000 -1.072 0.000 1.273 90 F HN 0.265 nan 8.300 nan 0.000 0.450 91 Y N 1.311 121.638 120.300 0.045 0.000 2.309 91 Y HA 0.550 5.101 4.550 0.002 0.000 0.327 91 Y C -0.069 175.981 175.900 0.250 0.000 1.172 91 Y CA -0.624 57.539 58.100 0.105 0.000 1.280 91 Y CB 1.571 40.090 38.460 0.097 0.000 1.234 91 Y HN 0.506 nan 8.280 nan 0.000 0.512 92 V N 4.118 124.303 119.914 0.451 0.000 2.326 92 V HA 0.282 4.403 4.120 0.002 0.000 0.281 92 V C -0.442 175.914 176.094 0.436 0.000 1.015 92 V CA -0.963 61.592 62.300 0.424 0.000 0.823 92 V CB 0.915 32.930 31.823 0.320 0.000 1.009 92 V HN 0.753 nan 8.190 nan 0.000 0.436 93 E N 2.561 122.959 120.200 0.330 0.000 2.227 93 E HA 0.392 4.744 4.350 0.002 0.000 0.268 93 E C -0.303 176.462 176.600 0.274 0.000 0.990 93 E CA -0.789 55.745 56.400 0.223 0.000 0.856 93 E CB 2.025 31.810 29.700 0.141 0.000 1.159 93 E HN 0.720 nan 8.360 nan 0.000 0.401 94 E N 2.174 122.480 120.200 0.178 0.000 2.366 94 E HA -0.050 4.301 4.350 0.002 0.000 0.266 94 E C -0.672 175.958 176.600 0.051 0.000 1.015 94 E CA -0.014 56.525 56.400 0.231 0.000 0.906 94 E CB 0.603 30.366 29.700 0.106 0.000 0.979 94 E HN 0.223 nan 8.360 nan 0.000 0.443 95 K N 4.560 124.983 120.400 0.037 0.000 2.284 95 K HA 0.185 4.506 4.320 0.002 0.000 0.287 95 K C -1.189 175.343 176.600 -0.113 0.000 1.081 95 K CA -0.542 55.701 56.287 -0.073 0.000 0.910 95 K CB 0.861 33.328 32.500 -0.055 0.000 1.088 95 K HN 0.316 nan 8.250 nan 0.000 0.478 96 V N 5.129 124.925 119.914 -0.197 0.000 2.439 96 V HA 0.066 4.188 4.120 0.002 0.000 0.282 96 V C -0.252 175.717 176.094 -0.208 0.000 1.039 96 V CA -0.837 61.296 62.300 -0.279 0.000 0.913 96 V CB 1.428 32.937 31.823 -0.524 0.000 0.983 96 V HN 0.821 nan 8.190 nan 0.000 0.460 97 D N 4.056 124.354 120.400 -0.170 0.000 2.468 97 D HA 0.439 5.081 4.640 0.002 0.000 0.218 97 D C 0.338 176.599 176.300 -0.065 0.000 1.155 97 D CA -0.081 53.862 54.000 -0.095 0.000 0.924 97 D CB 1.526 42.293 40.800 -0.055 0.000 1.029 97 D HN 0.560 nan 8.370 nan 0.000 0.515 98 G N 0.944 109.721 108.800 -0.039 0.000 3.310 98 G HA2 0.510 4.472 3.960 0.002 0.000 0.174 98 G HA3 0.510 4.472 3.960 0.002 0.000 0.174 98 G C -1.371 173.613 174.900 0.141 0.000 1.097 98 G CA -0.788 44.343 45.100 0.052 0.000 0.795 98 G HN 0.455 nan 8.290 nan 0.000 0.670 99 Y N -0.346 119.974 120.300 0.034 0.000 2.499 99 Y HA 0.687 5.239 4.550 0.002 0.000 0.347 99 Y C -0.440 175.466 175.900 0.009 0.000 0.987 99 Y CA -1.863 56.235 58.100 -0.004 0.000 1.044 99 Y CB 1.229 39.659 38.460 -0.049 0.000 1.245 99 Y HN 0.376 nan 8.280 nan 0.000 0.461 100 N N 1.954 120.697 118.700 0.072 0.000 2.475 100 N HA 0.263 5.005 4.740 0.002 0.000 0.267 100 N C -1.507 174.017 175.510 0.023 0.000 1.169 100 N CA 0.250 53.306 53.050 0.010 0.000 0.947 100 N CB 0.996 39.479 38.487 -0.007 0.000 1.061 100 N HN 0.604 nan 8.380 nan 0.000 0.466 101 V N 4.548 124.430 119.914 -0.053 0.000 2.588 101 V HA 0.446 4.568 4.120 0.002 0.000 0.304 101 V C 0.012 176.112 176.094 0.010 0.000 1.042 101 V CA -0.817 61.502 62.300 0.032 0.000 0.877 101 V CB 1.826 33.701 31.823 0.087 0.000 0.996 101 V HN 0.572 nan 8.190 nan 0.000 0.425 102 R N 2.621 123.153 120.500 0.052 0.000 2.387 102 R HA 0.751 5.093 4.340 0.002 0.000 0.314 102 R C -1.322 175.018 176.300 0.066 0.000 0.958 102 R CA -0.535 55.599 56.100 0.056 0.000 0.846 102 R CB 2.159 32.506 30.300 0.078 0.000 1.147 102 R HN 0.552 nan 8.270 nan 0.000 0.447 103 V N 4.753 124.722 119.914 0.091 0.000 2.384 103 V HA 0.444 4.566 4.120 0.002 0.000 0.287 103 V C -0.065 176.111 176.094 0.137 0.000 1.020 103 V CA -0.726 61.626 62.300 0.086 0.000 0.850 103 V CB 1.455 33.331 31.823 0.088 0.000 0.987 103 V HN 0.569 nan 8.190 nan 0.000 0.436 104 V N 2.650 122.517 119.914 -0.079 0.000 3.040 104 V HA 0.783 4.904 4.120 0.002 0.000 0.312 104 V C -0.560 175.181 176.094 -0.588 0.000 1.115 104 V CA -1.137 61.027 62.300 -0.227 0.000 0.998 104 V CB 2.167 34.017 31.823 0.045 0.000 1.042 104 V HN 0.738 nan 8.190 nan 0.000 0.433 105 M N 3.800 122.940 119.600 -0.766 0.000 2.113 105 M HA 0.565 5.046 4.480 0.002 0.000 0.352 105 M C -1.487 174.793 176.300 -0.033 0.000 1.170 105 M CA -0.599 54.400 55.300 -0.500 0.000 1.053 105 M CB 0.624 32.928 32.600 -0.492 0.000 1.601 105 M HN 0.839 nan 8.290 nan 0.000 0.459 106 Y N 5.568 125.746 120.300 -0.204 0.000 2.326 106 Y HA 0.379 4.931 4.550 0.002 0.000 0.329 106 Y C -0.233 175.535 175.900 -0.220 0.000 0.973 106 Y CA -0.548 57.382 58.100 -0.283 0.000 1.162 106 Y CB 0.913 39.163 38.460 -0.350 0.000 1.147 106 Y HN 0.723 nan 8.280 nan 0.000 0.456 107 K N 4.435 124.442 120.400 -0.655 0.000 3.177 107 K HA -0.236 4.086 4.320 0.002 0.000 0.266 107 K C 0.936 177.427 176.600 -0.181 0.000 0.937 107 K CA 1.181 57.217 56.287 -0.419 0.000 0.702 107 K CB -1.856 30.363 32.500 -0.468 0.000 1.365 107 K HN 1.395 nan 8.250 nan 0.000 0.466 108 G N -1.084 107.638 108.800 -0.129 0.000 2.176 108 G HA2 -0.379 3.583 3.960 0.002 0.000 0.253 108 G HA3 -0.379 3.583 3.960 0.002 0.000 0.253 108 G C 0.077 174.941 174.900 -0.060 0.000 0.979 108 G CA 0.699 45.757 45.100 -0.071 0.000 0.641 108 G HN 0.410 nan 8.290 nan 0.000 0.530 109 K N 0.496 120.858 120.400 -0.063 0.000 2.213 109 K HA 0.730 5.051 4.320 0.002 0.000 0.270 109 K C 0.438 176.980 176.600 -0.097 0.000 1.002 109 K CA -0.637 55.620 56.287 -0.050 0.000 0.868 109 K CB 0.700 33.194 32.500 -0.009 0.000 1.093 109 K HN 0.178 nan 8.250 nan 0.000 0.454 110 M N 5.428 124.960 119.600 -0.114 0.000 2.185 110 M HA 0.297 4.778 4.480 0.002 0.000 0.357 110 M C -1.161 175.062 176.300 -0.128 0.000 1.260 110 M CA -0.325 54.871 55.300 -0.174 0.000 1.124 110 M CB 0.452 32.977 32.600 -0.125 0.000 1.600 110 M HN 0.471 nan 8.290 nan 0.000 0.467 111 L N 3.118 124.251 121.223 -0.149 0.000 2.362 111 L HA 0.683 5.025 4.340 0.002 0.000 0.271 111 L C 0.249 177.077 176.870 -0.070 0.000 1.002 111 L CA -0.906 53.871 54.840 -0.105 0.000 0.818 111 L CB 2.075 44.059 42.059 -0.125 0.000 1.298 111 L HN 0.788 nan 8.230 nan 0.000 0.420 112 G N 3.370 112.152 108.800 -0.031 0.000 2.788 112 G HA2 0.595 4.556 3.960 0.002 0.000 0.327 112 G HA3 0.595 4.556 3.960 0.002 0.000 0.327 112 G C -0.589 174.345 174.900 0.057 0.000 1.249 112 G CA -0.274 44.843 45.100 0.029 0.000 1.063 112 G HN 0.424 nan 8.290 nan 0.000 0.497 113 I N 3.158 123.759 120.570 0.051 0.000 2.301 113 I HA 0.207 4.378 4.170 0.002 0.000 0.292 113 I C 1.269 177.466 176.117 0.135 0.000 1.046 113 I CA -0.564 60.779 61.300 0.071 0.000 1.282 113 I CB 1.269 39.283 38.000 0.023 0.000 1.409 113 I HN 0.491 nan 8.210 nan 0.000 0.484 114 T N 2.031 116.699 114.554 0.190 0.000 2.754 114 T HA 0.179 4.531 4.350 0.002 0.000 0.286 114 T C 1.190 176.000 174.700 0.183 0.000 0.997 114 T CA -0.477 61.733 62.100 0.183 0.000 0.982 114 T CB 1.228 70.153 68.868 0.095 0.000 1.027 114 T HN 0.574 nan 8.240 nan 0.000 0.529 115 R N 0.882 121.462 120.500 0.134 0.000 2.083 115 R HA 0.005 4.346 4.340 0.002 0.000 0.237 115 R C 2.641 179.056 176.300 0.191 0.000 1.137 115 R CA 2.180 58.364 56.100 0.141 0.000 0.951 115 R CB -1.383 28.977 30.300 0.099 0.000 0.851 115 R HN 0.890 nan 8.270 nan 0.000 0.434 116 G N -1.830 107.129 108.800 0.265 0.000 2.501 116 G HA2 -0.011 3.950 3.960 0.002 0.000 0.220 116 G HA3 -0.011 3.950 3.960 0.002 0.000 0.220 116 G C 0.816 175.910 174.900 0.322 0.000 1.114 116 G CA 0.876 46.209 45.100 0.389 0.000 0.757 116 G HN 0.753 nan 8.290 nan 0.000 0.559 117 G N -1.693 107.283 108.800 0.294 0.000 2.181 117 G HA2 -0.157 3.805 3.960 0.002 0.000 0.152 117 G HA3 -0.157 3.805 3.960 0.002 0.000 0.152 117 G C -0.112 174.795 174.900 0.011 0.000 1.026 117 G CA -0.505 44.660 45.100 0.107 0.000 0.699 117 G HN 0.308 nan 8.290 nan 0.000 0.497 118 F N 0.678 120.734 119.950 0.176 0.000 2.411 118 F HA 0.561 5.089 4.527 0.003 0.000 0.352 118 F C 1.168 177.074 175.800 0.177 0.000 1.123 118 F CA -1.125 57.037 58.000 0.270 0.000 1.044 118 F CB 1.237 40.451 39.000 0.357 0.000 1.135 118 F HN -0.028 nan 8.300 nan 0.000 0.461 119 I N 4.009 124.714 120.570 0.224 0.000 2.494 119 I HA -0.025 4.147 4.170 0.002 0.000 0.289 119 I C 0.047 176.236 176.117 0.120 0.000 1.106 119 I CA 0.006 61.334 61.300 0.046 0.000 1.369 119 I CB 0.224 38.123 38.000 -0.168 0.000 1.410 119 I HN 0.581 nan 8.210 nan 0.000 0.523 120 C N 9.874 129.184 119.300 0.016 0.000 2.255 120 C HA 0.381 4.842 4.460 0.002 0.000 0.326 120 C C -0.931 174.000 174.990 -0.099 0.000 1.258 120 C CA -1.862 57.035 59.018 -0.203 0.000 1.676 120 C CB 0.640 28.345 27.740 -0.058 0.000 2.314 120 C HN 0.586 nan 8.230 nan 0.000 0.509 121 P HA -0.211 nan 4.420 nan 0.000 0.214 121 P C 1.455 178.774 177.300 0.032 0.000 1.172 121 P CA 1.761 64.841 63.100 -0.033 0.000 0.925 121 P CB -0.255 31.423 31.700 -0.037 0.000 0.793 122 F N 0.354 120.254 119.950 -0.083 0.000 2.065 122 F HA -0.257 4.272 4.527 0.002 0.000 0.298 122 F C 2.017 177.869 175.800 0.087 0.000 1.112 122 F CA 2.571 60.575 58.000 0.007 0.000 1.212 122 F CB -1.278 37.709 39.000 -0.020 0.000 0.975 122 F HN -0.097 nan 8.300 nan 0.000 0.476 123 T N -0.520 114.158 114.554 0.207 0.000 2.643 123 T HA -0.209 4.143 4.350 0.002 0.000 0.264 123 T C 1.865 176.553 174.700 -0.019 0.000 1.045 123 T CA 2.165 64.353 62.100 0.148 0.000 1.155 123 T CB -1.091 67.989 68.868 0.353 0.000 0.863 123 T HN 0.327 nan 8.240 nan 0.000 0.420 124 T N 1.767 116.321 114.554 -0.001 0.000 2.620 124 T HA -0.246 4.106 4.350 0.002 0.000 0.267 124 T C 1.914 176.572 174.700 -0.071 0.000 1.044 124 T CA 1.980 64.057 62.100 -0.037 0.000 1.161 124 T CB -0.479 68.371 68.868 -0.029 0.000 0.862 124 T HN 0.640 nan 8.240 nan 0.000 0.438 125 E N 0.304 120.447 120.200 -0.094 0.000 2.085 125 E HA -0.200 4.151 4.350 0.002 0.000 0.194 125 E C 2.346 178.855 176.600 -0.153 0.000 0.994 125 E CA 0.912 57.247 56.400 -0.108 0.000 0.801 125 E CB 0.105 29.748 29.700 -0.094 0.000 0.743 125 E HN 0.226 nan 8.360 nan 0.000 0.453 126 R N 0.365 120.725 120.500 -0.233 0.000 2.161 126 R HA 0.023 4.364 4.340 0.002 0.000 0.213 126 R C 2.395 178.657 176.300 -0.062 0.000 1.055 126 R CA 0.494 56.480 56.100 -0.191 0.000 0.996 126 R CB -0.380 29.746 30.300 -0.289 0.000 0.901 126 R HN 0.363 nan 8.270 nan 0.000 0.456 127 I N 1.748 122.303 120.570 -0.025 0.000 2.145 127 I HA -0.205 3.966 4.170 0.002 0.000 0.244 127 I C -0.684 175.383 176.117 -0.085 0.000 1.075 127 I CA 1.495 62.792 61.300 -0.005 0.000 1.332 127 I CB -2.526 35.412 38.000 -0.104 0.000 1.033 127 I HN -0.020 nan 8.210 nan 0.000 0.410 128 P HA -0.196 nan 4.420 nan 0.000 0.219 128 P C 0.987 178.151 177.300 -0.226 0.000 1.151 128 P CA 1.762 64.786 63.100 -0.127 0.000 0.850 128 P CB -0.197 31.438 31.700 -0.109 0.000 0.784 129 D N -2.721 117.423 120.400 -0.426 0.000 2.350 129 D HA -0.065 4.577 4.640 0.002 0.000 0.216 129 D C 1.044 176.835 176.300 -0.848 0.000 0.968 129 D CA 1.003 54.559 54.000 -0.740 0.000 0.894 129 D CB -0.299 39.810 40.800 -1.152 0.000 0.909 129 D HN 0.303 nan 8.370 nan 0.000 0.520 130 F N -1.058 118.814 119.950 -0.130 0.000 2.856 130 F HA 0.185 4.714 4.527 0.002 0.000 0.338 130 F C 0.426 176.109 175.800 -0.195 0.000 1.005 130 F CA -0.219 57.691 58.000 -0.150 0.000 1.155 130 F CB 0.814 39.700 39.000 -0.189 0.000 1.010 130 F HN -0.339 nan 8.300 nan 0.000 0.587 131 V N 2.782 122.651 119.914 -0.076 0.000 2.444 131 V HA 0.440 4.561 4.120 0.002 0.000 0.294 131 V C -2.425 173.662 176.094 -0.012 0.000 1.022 131 V CA -2.026 60.211 62.300 -0.106 0.000 0.850 131 V CB 1.774 33.484 31.823 -0.188 0.000 0.992 131 V HN -0.182 nan 8.190 nan 0.000 0.426 132 P HA 0.236 nan 4.420 nan 0.000 0.275 132 P C 0.490 177.881 177.300 0.151 0.000 1.228 132 P CA -0.243 62.909 63.100 0.086 0.000 0.786 132 P CB 0.923 32.704 31.700 0.136 0.000 0.927 133 Q N 1.285 121.172 119.800 0.144 0.000 2.135 133 Q HA -0.255 4.087 4.340 0.002 0.000 0.204 133 Q C 1.247 177.367 176.000 0.201 0.000 0.981 133 Q CA 1.771 57.687 55.803 0.189 0.000 0.856 133 Q CB -0.147 28.656 28.738 0.108 0.000 0.902 133 Q HN 0.393 nan 8.270 nan 0.000 0.425 134 E N 0.132 120.433 120.200 0.167 0.000 2.136 134 E HA -0.250 4.101 4.350 0.002 0.000 0.202 134 E C 1.417 178.090 176.600 0.123 0.000 1.019 134 E CA 1.667 58.172 56.400 0.176 0.000 0.819 134 E CB -0.542 29.305 29.700 0.244 0.000 0.739 134 E HN 0.463 nan 8.360 nan 0.000 0.458 135 F N -0.056 119.802 119.950 -0.154 0.000 2.091 135 F HA -0.261 4.267 4.527 0.003 0.000 0.299 135 F C 1.754 177.247 175.800 -0.513 0.000 1.103 135 F CA 1.599 59.161 58.000 -0.730 0.000 1.228 135 F CB -0.263 38.161 39.000 -0.960 0.000 0.984 135 F HN -0.007 nan 8.300 nan 0.000 0.477 136 F N 0.560 120.408 119.950 -0.170 0.000 2.293 136 F HA 0.020 4.548 4.527 0.002 0.000 0.297 136 F C 2.422 178.119 175.800 -0.172 0.000 1.089 136 F CA 1.319 59.199 58.000 -0.199 0.000 1.377 136 F CB -0.881 38.140 39.000 0.035 0.000 1.051 136 F HN -0.091 nan 8.300 nan 0.000 0.511 137 K N 0.619 121.064 120.400 0.075 0.000 2.074 137 K HA -0.230 4.091 4.320 0.002 0.000 0.209 137 K C 1.281 177.858 176.600 -0.038 0.000 1.048 137 K CA 2.315 58.620 56.287 0.029 0.000 0.926 137 K CB -0.197 32.334 32.500 0.051 0.000 0.713 137 K HN 0.098 nan 8.250 nan 0.000 0.444 138 D N -0.155 120.180 120.400 -0.109 0.000 2.234 138 D HA -0.034 4.608 4.640 0.002 0.000 0.205 138 D C -0.137 176.013 176.300 -0.250 0.000 0.962 138 D CA 0.911 54.831 54.000 -0.134 0.000 0.855 138 D CB 0.071 40.839 40.800 -0.054 0.000 0.951 138 D HN 0.285 nan 8.370 nan 0.000 0.500 139 N N -0.105 118.329 118.700 -0.443 0.000 2.790 139 N HA 0.192 4.934 4.740 0.002 0.000 0.256 139 N C -2.257 173.107 175.510 -0.245 0.000 1.409 139 N CA -0.901 51.864 53.050 -0.476 0.000 0.799 139 N CB 2.312 40.236 38.487 -0.938 0.000 1.170 139 N HN -0.135 nan 8.380 nan 0.000 0.507 140 P HA -0.111 nan 4.420 nan 0.000 0.219 140 P C 0.800 178.104 177.300 0.007 0.000 1.150 140 P CA 1.030 64.148 63.100 0.030 0.000 0.814 140 P CB 0.179 31.880 31.700 0.001 0.000 0.787 141 N N -0.399 118.272 118.700 -0.049 0.000 2.521 141 N HA -0.042 4.700 4.740 0.002 0.000 0.188 141 N C 0.152 175.665 175.510 0.005 0.000 1.146 141 N CA 0.449 53.467 53.050 -0.054 0.000 0.893 141 N CB -0.517 37.934 38.487 -0.058 0.000 0.975 141 N HN 0.200 nan 8.380 nan 0.000 0.451 142 L N 0.905 122.161 121.223 0.055 0.000 2.334 142 L HA 0.521 4.862 4.340 0.002 0.000 0.275 142 L C -0.051 177.016 176.870 0.327 0.000 1.036 142 L CA -0.932 53.991 54.840 0.139 0.000 0.807 142 L CB 1.682 43.791 42.059 0.082 0.000 1.231 142 L HN -0.110 nan 8.230 nan 0.000 0.438 143 I N 2.765 123.499 120.570 0.273 0.000 2.493 143 I HA 0.395 4.566 4.170 0.002 0.000 0.298 143 I C -0.522 175.721 176.117 0.209 0.000 0.998 143 I CA -0.590 60.892 61.300 0.302 0.000 1.137 143 I CB 1.960 40.078 38.000 0.196 0.000 1.310 143 I HN 0.321 nan 8.210 nan 0.000 0.445 144 L N 5.773 127.101 121.223 0.175 0.000 2.309 144 L HA 0.603 4.944 4.340 0.002 0.000 0.282 144 L C -0.709 176.169 176.870 0.013 0.000 1.036 144 L CA -0.900 53.946 54.840 0.009 0.000 0.806 144 L CB 1.621 43.614 42.059 -0.110 0.000 1.220 144 L HN 0.294 nan 8.230 nan 0.000 0.429 145 V N 1.490 121.327 119.914 -0.129 0.000 2.540 145 V HA 0.928 5.049 4.120 0.002 0.000 0.302 145 V C 0.264 175.757 176.094 -1.001 0.000 1.035 145 V CA -0.439 61.638 62.300 -0.372 0.000 0.873 145 V CB 1.378 33.026 31.823 -0.291 0.000 0.992 145 V HN 0.932 nan 8.190 nan 0.000 0.428 146 G N 2.525 110.665 108.800 -1.099 0.000 2.649 146 G HA2 0.632 4.594 3.960 0.002 0.000 0.290 146 G HA3 0.632 4.594 3.960 0.002 0.000 0.290 146 G C -1.912 172.494 174.900 -0.823 0.000 1.426 146 G CA -0.573 43.608 45.100 -1.532 0.000 0.794 146 G HN 0.585 nan 8.290 nan 0.000 0.483 147 E N -0.205 119.703 120.200 -0.487 0.000 2.156 147 E HA 0.622 4.973 4.350 0.002 0.000 0.279 147 E C -0.424 176.008 176.600 -0.279 0.000 0.965 147 E CA -0.605 55.694 56.400 -0.169 0.000 0.789 147 E CB 1.498 31.208 29.700 0.016 0.000 1.098 147 E HN 0.387 nan 8.360 nan 0.000 0.397 148 M N 3.813 123.187 119.600 -0.378 0.000 2.108 148 M HA 0.605 5.086 4.480 0.002 0.000 0.354 148 M C -1.402 174.807 176.300 -0.152 0.000 1.229 148 M CA -0.155 54.950 55.300 -0.325 0.000 1.081 148 M CB 0.999 33.232 32.600 -0.611 0.000 1.606 148 M HN 0.518 nan 8.290 nan 0.000 0.467 149 A N 3.396 126.263 122.820 0.078 0.000 2.547 149 A HA 0.962 5.284 4.320 0.002 0.000 0.297 149 A C -0.538 177.149 177.584 0.172 0.000 1.056 149 A CA -0.014 52.097 52.037 0.123 0.000 0.688 149 A CB 1.215 20.218 19.000 0.006 0.000 1.282 149 A HN 1.280 nan 8.150 nan 0.000 0.400 150 G N 0.665 109.540 108.800 0.126 0.000 2.336 150 G HA2 0.444 4.406 3.960 0.002 0.000 0.300 150 G HA3 0.444 4.406 3.960 0.002 0.000 0.300 150 G C -2.859 172.110 174.900 0.116 0.000 1.375 150 G CA 0.057 45.227 45.100 0.117 0.000 0.885 150 G HN 0.395 nan 8.290 nan 0.000 0.599 151 P HA 0.035 nan 4.420 nan 0.000 0.217 151 P C 0.564 177.944 177.300 0.135 0.000 1.150 151 P CA 1.171 64.334 63.100 0.104 0.000 0.832 151 P CB 0.215 31.973 31.700 0.097 0.000 0.787 152 E N -0.376 119.923 120.200 0.165 0.000 2.490 152 E HA 0.294 4.646 4.350 0.002 0.000 0.232 152 E C -0.449 176.266 176.600 0.191 0.000 1.091 152 E CA -0.256 56.256 56.400 0.187 0.000 1.050 152 E CB 0.152 29.970 29.700 0.196 0.000 1.342 152 E HN -0.086 nan 8.360 nan 0.000 0.454 153 S N 1.747 117.538 115.700 0.152 0.000 2.472 153 S HA 0.331 4.802 4.470 0.002 0.000 0.303 153 S C -1.683 172.875 174.600 -0.071 0.000 1.099 153 S CA -1.970 56.289 58.200 0.098 0.000 1.077 153 S CB 0.922 64.234 63.200 0.186 0.000 1.031 153 S HN 0.147 nan 8.310 nan 0.000 0.487 154 P HA -0.025 nan 4.420 nan 0.000 0.222 154 P C -0.050 176.749 177.300 -0.834 0.000 1.147 154 P CA 1.192 63.945 63.100 -0.578 0.000 0.790 154 P CB 0.050 31.112 31.700 -1.064 0.000 0.780 155 Y N -0.947 119.148 120.300 -0.342 0.000 2.954 155 Y HA 0.282 4.833 4.550 0.003 0.000 0.144 155 Y C 1.258 176.993 175.900 -0.274 0.000 0.882 155 Y CA -0.811 57.078 58.100 -0.352 0.000 1.796 155 Y CB -1.234 36.980 38.460 -0.410 0.000 1.228 155 Y HN -0.319 nan 8.280 nan 0.000 0.369 156 L N 0.982 122.252 121.223 0.078 0.000 2.554 156 L HA -0.056 4.285 4.340 0.002 0.000 0.293 156 L C 0.816 177.666 176.870 -0.034 0.000 1.252 156 L CA 0.197 55.053 54.840 0.025 0.000 0.862 156 L CB 0.549 42.664 42.059 0.092 0.000 1.113 156 L HN 0.341 nan 8.230 nan 0.000 0.510 157 V N 2.426 122.311 119.914 -0.048 0.000 2.379 157 V HA -0.030 4.092 4.120 0.002 0.000 0.245 157 V C 1.121 177.222 176.094 0.011 0.000 1.044 157 V CA 1.407 63.684 62.300 -0.039 0.000 1.036 157 V CB -0.672 31.129 31.823 -0.037 0.000 0.664 157 V HN 0.848 nan 8.190 nan 0.000 0.453 158 E N -1.547 118.665 120.200 0.018 0.000 2.412 158 E HA 0.655 5.006 4.350 0.002 0.000 0.255 158 E C -0.041 176.572 176.600 0.021 0.000 0.933 158 E CA -0.019 56.398 56.400 0.029 0.000 0.823 158 E CB 2.138 31.860 29.700 0.038 0.000 1.352 158 E HN 0.276 nan 8.360 nan 0.000 0.406 159 G N -0.069 108.727 108.800 -0.007 0.000 2.731 159 G HA2 0.391 4.352 3.960 0.002 0.000 0.309 159 G HA3 0.391 4.352 3.960 0.002 0.000 0.309 159 G C -2.866 171.949 174.900 -0.142 0.000 1.273 159 G CA -0.885 44.178 45.100 -0.062 0.000 0.798 159 G HN 0.251 nan 8.290 nan 0.000 0.509 160 P HA 0.197 nan 4.420 nan 0.000 0.264 160 P C -1.765 175.272 177.300 -0.439 0.000 1.193 160 P CA -0.928 61.880 63.100 -0.487 0.000 0.763 160 P CB 0.969 32.081 31.700 -0.980 0.000 0.810 161 P HA -0.142 nan 4.420 nan 0.000 0.230 161 P C 0.782 178.061 177.300 -0.035 0.000 1.158 161 P CA 1.297 64.331 63.100 -0.110 0.000 0.769 161 P CB -0.253 31.413 31.700 -0.056 0.000 0.807 162 Y N -1.917 118.405 120.300 0.037 0.000 2.500 162 Y HA 0.342 4.893 4.550 0.002 0.000 0.270 162 Y C 0.665 176.621 175.900 0.092 0.000 1.134 162 Y CA -0.586 57.549 58.100 0.059 0.000 1.293 162 Y CB -0.709 37.787 38.460 0.060 0.000 1.063 162 Y HN -0.391 nan 8.280 nan 0.000 0.534 163 V N 3.369 123.273 119.914 -0.016 0.000 2.387 163 V HA 0.061 4.183 4.120 0.002 0.000 0.260 163 V C 0.636 176.787 176.094 0.095 0.000 1.054 163 V CA -0.101 62.265 62.300 0.110 0.000 0.967 163 V CB 0.866 32.733 31.823 0.073 0.000 1.036 163 V HN 0.402 nan 8.190 nan 0.000 0.481 164 K N 2.431 122.908 120.400 0.128 0.000 2.098 164 K HA 0.087 4.409 4.320 0.002 0.000 0.203 164 K C 0.869 177.530 176.600 0.102 0.000 1.051 164 K CA 0.631 56.980 56.287 0.104 0.000 0.957 164 K CB 0.342 32.904 32.500 0.104 0.000 0.738 164 K HN 0.664 nan 8.250 nan 0.000 0.447 165 E N 1.313 121.584 120.200 0.118 0.000 2.803 165 E HA 0.018 4.370 4.350 0.002 0.000 0.250 165 E C -0.416 176.275 176.600 0.151 0.000 1.102 165 E CA -0.536 55.939 56.400 0.124 0.000 1.017 165 E CB 0.071 29.843 29.700 0.119 0.000 1.346 165 E HN 0.179 nan 8.360 nan 0.000 0.532 166 D N 0.591 121.096 120.400 0.175 0.000 2.341 166 D HA -0.035 4.606 4.640 0.002 0.000 0.235 166 D C 0.710 177.160 176.300 0.249 0.000 1.265 166 D CA -0.308 53.826 54.000 0.224 0.000 0.888 166 D CB 0.186 41.145 40.800 0.265 0.000 1.192 166 D HN 0.306 nan 8.370 nan 0.000 0.462 167 I N -2.765 117.978 120.570 0.288 0.000 3.285 167 I HA -0.078 4.094 4.170 0.002 0.000 0.334 167 I C 0.232 176.430 176.117 0.135 0.000 1.153 167 I CA 0.580 62.029 61.300 0.249 0.000 1.480 167 I CB -0.607 37.604 38.000 0.351 0.000 1.268 167 I HN 0.557 nan 8.210 nan 0.000 0.536 168 Q N 3.219 122.978 119.800 -0.068 0.000 2.416 168 Q HA 0.672 5.014 4.340 0.002 0.000 0.281 168 Q C -1.792 173.803 176.000 -0.676 0.000 1.067 168 Q CA -0.732 54.815 55.803 -0.426 0.000 0.809 168 Q CB 1.613 30.220 28.738 -0.219 0.000 1.418 168 Q HN 0.620 nan 8.270 nan 0.000 0.411 169 F N 2.964 122.176 119.950 -1.229 0.000 2.443 169 F HA 0.728 5.257 4.527 0.002 0.000 0.335 169 F C -1.556 173.786 175.800 -0.764 0.000 1.104 169 F CA -0.690 56.819 58.000 -0.818 0.000 1.013 169 F CB 0.838 39.394 39.000 -0.741 0.000 1.136 169 F HN 0.516 nan 8.300 nan 0.000 0.470 170 F N 7.425 126.793 119.950 -0.969 0.000 2.553 170 F HA 0.387 4.915 4.527 0.002 0.000 0.335 170 F C -0.745 174.475 175.800 -0.966 0.000 1.148 170 F CA -0.968 56.635 58.000 -0.662 0.000 0.963 170 F CB 1.343 40.136 39.000 -0.344 0.000 1.217 170 F HN 0.280 nan 8.300 nan 0.000 0.441 171 L N 4.489 125.357 121.223 -0.592 0.000 2.426 171 L HA 0.277 4.619 4.340 0.002 0.000 0.271 171 L C 0.109 176.616 176.870 -0.605 0.000 1.169 171 L CA 0.441 54.946 54.840 -0.558 0.000 0.836 171 L CB 0.235 42.247 42.059 -0.079 0.000 1.112 171 L HN 0.690 nan 8.230 nan 0.000 0.465 172 F N -0.436 119.311 119.950 -0.339 0.000 2.974 172 F HA 0.526 5.055 4.527 0.002 0.000 0.357 172 F C -0.357 175.424 175.800 -0.032 0.000 1.114 172 F CA -0.760 57.087 58.000 -0.256 0.000 1.099 172 F CB 0.322 39.182 39.000 -0.233 0.000 1.205 172 F HN 0.366 nan 8.300 nan 0.000 0.535 173 D N 0.937 121.312 120.400 -0.042 0.000 2.736 173 D HA 0.539 5.180 4.640 0.002 0.000 0.223 173 D C -1.483 174.838 176.300 0.035 0.000 1.231 173 D CA -0.332 53.745 54.000 0.127 0.000 0.818 173 D CB 3.378 44.374 40.800 0.327 0.000 1.587 173 D HN -0.080 nan 8.370 nan 0.000 0.463 174 V N 2.833 122.799 119.914 0.087 0.000 2.487 174 V HA 0.541 4.662 4.120 0.002 0.000 0.298 174 V C -0.309 175.852 176.094 0.111 0.000 1.028 174 V CA -0.660 61.689 62.300 0.082 0.000 0.860 174 V CB 1.616 33.488 31.823 0.081 0.000 0.991 174 V HN 0.446 nan 8.190 nan 0.000 0.427 175 Q N 2.453 122.325 119.800 0.121 0.000 2.394 175 Q HA 0.510 4.852 4.340 0.002 0.000 0.273 175 Q C -0.705 175.356 176.000 0.102 0.000 1.089 175 Q CA -0.857 55.014 55.803 0.112 0.000 0.812 175 Q CB 3.108 31.922 28.738 0.127 0.000 1.353 175 Q HN 0.902 nan 8.270 nan 0.000 0.438 176 E N 1.936 122.179 120.200 0.071 0.000 2.349 176 E HA 0.327 4.678 4.350 0.002 0.000 0.262 176 E C -0.010 176.615 176.600 0.041 0.000 1.088 176 E CA -0.559 55.870 56.400 0.049 0.000 0.899 176 E CB 1.142 30.857 29.700 0.025 0.000 1.044 176 E HN 0.401 nan 8.360 nan 0.000 0.420 177 I N 0.812 121.392 120.570 0.016 0.000 2.274 177 I HA -0.159 4.012 4.170 0.002 0.000 0.163 177 I C 2.004 178.123 176.117 0.002 0.000 1.429 177 I CA -0.134 61.169 61.300 0.003 0.000 0.542 177 I CB -0.494 37.470 38.000 -0.060 0.000 1.906 177 I HN 0.718 nan 8.210 nan 0.000 1.110 178 K N 0.097 120.493 120.400 -0.008 0.000 2.666 178 K HA -0.381 3.941 4.320 0.002 0.000 0.196 178 K C 1.872 178.473 176.600 0.002 0.000 0.808 178 K CA 3.644 59.932 56.287 0.001 0.000 0.967 178 K CB -1.149 31.349 32.500 -0.004 0.000 1.358 178 K HN 0.904 nan 8.250 nan 0.000 0.576 179 T N -3.399 111.156 114.554 0.002 0.000 2.720 179 T HA -0.109 4.243 4.350 0.002 0.000 0.268 179 T C 1.693 176.397 174.700 0.008 0.000 1.037 179 T CA 1.991 64.093 62.100 0.003 0.000 1.144 179 T CB -0.754 68.118 68.868 0.006 0.000 0.864 179 T HN 0.670 nan 8.240 nan 0.000 0.444 180 G N 1.665 110.478 108.800 0.022 0.000 2.189 180 G HA2 -0.357 3.604 3.960 0.002 0.000 0.267 180 G HA3 -0.357 3.604 3.960 0.002 0.000 0.267 180 G C 0.247 175.170 174.900 0.038 0.000 0.975 180 G CA 0.386 45.508 45.100 0.036 0.000 0.644 180 G HN 0.892 nan 8.290 nan 0.000 0.537 181 R N 0.747 121.265 120.500 0.030 0.000 2.638 181 R HA 0.315 4.656 4.340 0.002 0.000 0.268 181 R C 0.325 176.655 176.300 0.051 0.000 1.006 181 R CA 0.794 56.914 56.100 0.032 0.000 1.088 181 R CB 0.169 30.485 30.300 0.026 0.000 0.950 181 R HN 0.213 nan 8.270 nan 0.000 0.419 182 S N 3.859 119.593 115.700 0.056 0.000 2.480 182 S HA 0.326 4.798 4.470 0.002 0.000 0.286 182 S C 0.072 174.715 174.600 0.071 0.000 1.180 182 S CA -0.782 57.466 58.200 0.079 0.000 1.075 182 S CB 0.600 63.853 63.200 0.089 0.000 0.996 182 S HN 0.434 nan 8.310 nan 0.000 0.487 183 L N 5.339 126.607 121.223 0.075 0.000 2.452 183 L HA 0.318 4.659 4.340 0.002 0.000 0.267 183 L C -1.940 174.966 176.870 0.059 0.000 1.188 183 L CA -1.931 52.946 54.840 0.062 0.000 0.821 183 L CB 0.006 42.102 42.059 0.062 0.000 1.102 183 L HN 0.457 nan 8.230 nan 0.000 0.470 184 P HA -0.042 nan 4.420 nan 0.000 0.268 184 P C 0.894 178.197 177.300 0.004 0.000 1.208 184 P CA -0.224 62.901 63.100 0.041 0.000 0.777 184 P CB 0.530 32.255 31.700 0.042 0.000 0.875 185 V N 2.131 122.022 119.914 -0.037 0.000 2.282 185 V HA -0.280 3.841 4.120 0.002 0.000 0.249 185 V C 2.094 178.054 176.094 -0.224 0.000 1.057 185 V CA 1.969 64.150 62.300 -0.198 0.000 1.032 185 V CB -1.166 30.344 31.823 -0.522 0.000 0.645 185 V HN 0.634 nan 8.190 nan 0.000 0.447 186 E N -0.334 119.781 120.200 -0.141 0.000 2.077 186 E HA -0.276 4.075 4.350 0.002 0.000 0.193 186 E C 2.322 178.889 176.600 -0.055 0.000 0.989 186 E CA 1.498 57.850 56.400 -0.079 0.000 0.800 186 E CB -0.126 29.582 29.700 0.014 0.000 0.746 186 E HN 0.686 nan 8.360 nan 0.000 0.452 187 E N 0.571 120.757 120.200 -0.022 0.000 2.051 187 E HA -0.239 4.113 4.350 0.002 0.000 0.192 187 E C 2.179 178.781 176.600 0.004 0.000 0.991 187 E CA 1.165 57.568 56.400 0.004 0.000 0.799 187 E CB 0.024 29.738 29.700 0.023 0.000 0.748 187 E HN 0.052 nan 8.360 nan 0.000 0.449 188 R N 0.396 120.889 120.500 -0.012 0.000 2.096 188 R HA -0.122 4.220 4.340 0.002 0.000 0.235 188 R C 2.232 178.482 176.300 -0.084 0.000 1.127 188 R CA 1.140 57.237 56.100 -0.004 0.000 0.968 188 R CB -0.247 30.073 30.300 0.034 0.000 0.861 188 R HN 0.207 nan 8.270 nan 0.000 0.440 189 L N 0.561 121.680 121.223 -0.174 0.000 2.141 189 L HA -0.139 4.202 4.340 0.002 0.000 0.209 189 L C 2.259 179.047 176.870 -0.137 0.000 1.094 189 L CA 0.981 55.659 54.840 -0.269 0.000 0.763 189 L CB -0.345 41.553 42.059 -0.269 0.000 0.908 189 L HN 0.123 nan 8.230 nan 0.000 0.437 190 K N 0.490 120.854 120.400 -0.061 0.000 2.007 190 K HA -0.043 4.278 4.320 0.002 0.000 0.206 190 K C 2.008 178.633 176.600 0.041 0.000 1.047 190 K CA 1.246 57.525 56.287 -0.014 0.000 0.937 190 K CB -0.629 31.872 32.500 0.003 0.000 0.718 190 K HN 0.205 nan 8.250 nan 0.000 0.438 191 I N 1.565 122.196 120.570 0.101 0.000 2.091 191 I HA -0.380 3.791 4.170 0.002 0.000 0.240 191 I C 2.412 178.656 176.117 0.212 0.000 1.046 191 I CA 1.786 63.234 61.300 0.246 0.000 1.306 191 I CB -0.580 37.545 38.000 0.210 0.000 1.018 191 I HN 0.111 nan 8.210 nan 0.000 0.404 192 A N -0.198 122.658 122.820 0.061 0.000 1.917 192 A HA -0.315 4.006 4.320 0.002 0.000 0.219 192 A C 2.316 179.925 177.584 0.041 0.000 1.182 192 A CA 2.397 54.454 52.037 0.033 0.000 0.633 192 A CB -0.702 18.265 19.000 -0.056 0.000 0.819 192 A HN 0.580 nan 8.150 nan 0.000 0.448 193 E N -0.918 119.285 120.200 0.004 0.000 2.086 193 E HA -0.127 4.224 4.350 0.002 0.000 0.190 193 E C 1.915 178.502 176.600 -0.023 0.000 0.975 193 E CA 0.600 56.992 56.400 -0.013 0.000 0.813 193 E CB -0.026 29.651 29.700 -0.037 0.000 0.768 193 E HN 0.550 nan 8.360 nan 0.000 0.457 194 E N 0.007 120.188 120.200 -0.032 0.000 2.049 194 E HA -0.215 4.136 4.350 0.002 0.000 0.198 194 E C 1.653 178.082 176.600 -0.285 0.000 1.007 194 E CA 1.419 57.703 56.400 -0.194 0.000 0.809 194 E CB -0.310 29.224 29.700 -0.277 0.000 0.749 194 E HN 0.493 nan 8.360 nan 0.000 0.450 195 Y N -0.707 119.608 120.300 0.025 0.000 2.457 195 Y HA 0.260 4.811 4.550 0.002 0.000 0.263 195 Y C 1.521 177.424 175.900 0.006 0.000 1.164 195 Y CA 0.367 58.486 58.100 0.031 0.000 1.274 195 Y CB 0.697 39.201 38.460 0.074 0.000 1.097 195 Y HN 0.172 nan 8.280 nan 0.000 0.523 196 G N 1.323 110.181 108.800 0.097 0.000 2.160 196 G HA2 -0.315 3.647 3.960 0.002 0.000 0.251 196 G HA3 -0.315 3.647 3.960 0.002 0.000 0.251 196 G C 0.032 174.976 174.900 0.073 0.000 1.008 196 G CA 0.067 45.204 45.100 0.062 0.000 0.724 196 G HN 0.345 nan 8.290 nan 0.000 0.514 197 I N 0.551 121.170 120.570 0.081 0.000 2.556 197 I HA 0.113 4.284 4.170 0.002 0.000 0.284 197 I C 0.873 177.053 176.117 0.106 0.000 1.114 197 I CA -0.657 60.689 61.300 0.078 0.000 1.418 197 I CB 0.613 38.624 38.000 0.018 0.000 1.394 197 I HN 0.198 nan 8.210 nan 0.000 0.552 198 N N 5.700 124.467 118.700 0.111 0.000 2.492 198 N HA 0.036 4.778 4.740 0.002 0.000 0.262 198 N C -0.669 174.885 175.510 0.072 0.000 1.202 198 N CA 0.402 53.484 53.050 0.053 0.000 0.926 198 N CB 0.491 38.930 38.487 -0.080 0.000 1.078 198 N HN 0.482 nan 8.380 nan 0.000 0.454 199 H N 2.339 121.413 119.070 0.006 0.000 2.690 199 H HA 0.326 4.883 4.556 0.002 0.000 0.368 199 H C -0.452 174.955 175.328 0.132 0.000 1.150 199 H CA -0.932 55.134 56.048 0.031 0.000 1.174 199 H CB 1.331 31.096 29.762 0.005 0.000 1.684 199 H HN 0.422 nan 8.280 nan 0.000 0.538 200 V N 1.998 121.782 119.914 -0.218 0.000 2.720 200 V HA 0.020 4.142 4.120 0.002 0.000 0.307 200 V C 0.406 176.523 176.094 0.039 0.000 1.071 200 V CA -0.191 62.080 62.300 -0.049 0.000 1.199 200 V CB -0.068 31.670 31.823 -0.141 0.000 0.900 200 V HN 0.762 nan 8.190 nan 0.000 0.494 201 E N 2.688 122.857 120.200 -0.051 0.000 2.452 201 E HA 0.252 4.603 4.350 0.002 0.000 0.261 201 E C -0.642 175.728 176.600 -0.383 0.000 0.987 201 E CA -0.034 56.213 56.400 -0.255 0.000 0.926 201 E CB 1.111 30.530 29.700 -0.467 0.000 0.934 201 E HN 0.702 nan 8.360 nan 0.000 0.452 202 V N 5.279 125.013 119.914 -0.300 0.000 2.350 202 V HA 0.087 4.209 4.120 0.002 0.000 0.285 202 V C -0.009 175.983 176.094 -0.171 0.000 1.014 202 V CA -0.333 61.885 62.300 -0.138 0.000 0.831 202 V CB 0.667 32.518 31.823 0.047 0.000 1.000 202 V HN 0.652 nan 8.190 nan 0.000 0.433 203 F N 2.824 122.895 119.950 0.202 0.000 2.456 203 F HA 0.473 5.001 4.527 0.002 0.000 0.298 203 F C 1.557 177.491 175.800 0.224 0.000 1.104 203 F CA 0.943 59.069 58.000 0.210 0.000 1.435 203 F CB 0.047 39.179 39.000 0.221 0.000 1.078 203 F HN 0.713 nan 8.300 nan 0.000 0.546 204 G N -0.410 108.604 108.800 0.356 0.000 2.362 204 G HA2 0.144 4.105 3.960 0.002 0.000 0.288 204 G HA3 0.144 4.105 3.960 0.002 0.000 0.288 204 G C -1.517 173.305 174.900 -0.129 0.000 1.305 204 G CA -1.257 43.858 45.100 0.025 0.000 0.910 204 G HN -0.075 nan 8.290 nan 0.000 0.518 205 K N -0.076 120.012 120.400 -0.520 0.000 2.206 205 K HA 0.684 5.005 4.320 0.002 0.000 0.264 205 K C -1.307 174.789 176.600 -0.840 0.000 0.967 205 K CA -0.427 55.456 56.287 -0.673 0.000 0.844 205 K CB 1.541 33.613 32.500 -0.715 0.000 1.099 205 K HN 0.473 nan 8.250 nan 0.000 0.441 206 Y N -0.544 119.272 120.300 -0.807 0.000 2.634 206 Y HA 0.383 4.935 4.550 0.002 0.000 0.340 206 Y C 0.440 175.732 175.900 -1.014 0.000 1.058 206 Y CA -0.922 56.680 58.100 -0.831 0.000 1.081 206 Y CB 2.259 40.234 38.460 -0.809 0.000 1.295 206 Y HN 0.595 nan 8.280 nan 0.000 0.487 207 T N -3.269 111.103 114.554 -0.303 0.000 2.926 207 T HA 0.280 4.631 4.350 0.002 0.000 0.289 207 T C 0.559 175.421 174.700 0.269 0.000 1.054 207 T CA -0.989 61.111 62.100 0.000 0.000 1.015 207 T CB 1.728 70.597 68.868 0.003 0.000 1.167 207 T HN 0.755 nan 8.240 nan 0.000 0.526 208 K N 0.182 120.800 120.400 0.364 0.000 2.228 208 K HA -0.208 4.113 4.320 0.002 0.000 0.205 208 K C 0.971 177.639 176.600 0.113 0.000 1.045 208 K CA 1.942 58.370 56.287 0.235 0.000 0.931 208 K CB -0.459 32.135 32.500 0.158 0.000 0.727 208 K HN 0.514 nan 8.250 nan 0.000 0.458 209 D N 1.210 121.662 120.400 0.085 0.000 2.378 209 D HA -0.067 4.575 4.640 0.002 0.000 0.227 209 D C 0.322 176.641 176.300 0.033 0.000 1.012 209 D CA 0.724 54.749 54.000 0.042 0.000 0.905 209 D CB 0.093 40.908 40.800 0.026 0.000 0.895 209 D HN 0.373 nan 8.370 nan 0.000 0.532 210 D N 0.090 120.523 120.400 0.054 0.000 2.402 210 D HA 0.021 4.662 4.640 0.002 0.000 0.216 210 D C 1.961 178.241 176.300 -0.034 0.000 1.128 210 D CA -0.073 53.964 54.000 0.061 0.000 0.833 210 D CB 1.187 42.109 40.800 0.203 0.000 0.971 210 D HN -0.003 nan 8.370 nan 0.000 0.503 211 V N 1.112 120.965 119.914 -0.102 0.000 2.392 211 V HA -0.242 3.879 4.120 0.002 0.000 0.249 211 V C 1.937 177.761 176.094 -0.451 0.000 1.059 211 V CA 1.731 63.837 62.300 -0.324 0.000 1.051 211 V CB -0.108 31.504 31.823 -0.352 0.000 0.658 211 V HN 0.084 nan 8.190 nan 0.000 0.455 212 D N 0.065 120.361 120.400 -0.172 0.000 2.084 212 D HA -0.197 4.445 4.640 0.002 0.000 0.194 212 D C 2.242 178.559 176.300 0.028 0.000 0.990 212 D CA 1.792 55.795 54.000 0.005 0.000 0.826 212 D CB -0.274 40.570 40.800 0.073 0.000 0.971 212 D HN 0.787 nan 8.370 nan 0.000 0.453 213 E N 0.550 120.754 120.200 0.007 0.000 2.204 213 E HA -0.109 4.243 4.350 0.002 0.000 0.194 213 E C 2.269 178.845 176.600 -0.040 0.000 0.989 213 E CA 0.491 56.908 56.400 0.029 0.000 0.824 213 E CB -0.506 29.242 29.700 0.079 0.000 0.756 213 E HN 0.253 nan 8.360 nan 0.000 0.477 214 L N 0.026 121.156 121.223 -0.155 0.000 2.131 214 L HA -0.177 4.165 4.340 0.002 0.000 0.210 214 L C 2.330 179.144 176.870 -0.094 0.000 1.092 214 L CA 1.080 55.775 54.840 -0.242 0.000 0.759 214 L CB -0.512 41.349 42.059 -0.330 0.000 0.903 214 L HN 0.146 nan 8.230 nan 0.000 0.435 215 Y N 0.016 120.289 120.300 -0.046 0.000 2.181 215 Y HA -0.251 4.300 4.550 0.002 0.000 0.288 215 Y C 2.851 178.760 175.900 0.015 0.000 1.146 215 Y CA 0.880 58.982 58.100 0.004 0.000 1.164 215 Y CB -0.560 37.909 38.460 0.015 0.000 0.982 215 Y HN 0.187 nan 8.280 nan 0.000 0.515 216 Q N -0.413 119.488 119.800 0.168 0.000 2.170 216 Q HA -0.157 4.184 4.340 0.002 0.000 0.203 216 Q C 2.454 178.469 176.000 0.026 0.000 0.976 216 Q CA 1.010 56.867 55.803 0.089 0.000 0.858 216 Q CB -0.734 28.043 28.738 0.065 0.000 0.907 216 Q HN 0.478 nan 8.270 nan 0.000 0.433 217 L N 0.247 121.451 121.223 -0.032 0.000 2.005 217 L HA -0.126 4.215 4.340 0.002 0.000 0.207 217 L C 2.000 178.812 176.870 -0.097 0.000 1.072 217 L CA 1.348 56.104 54.840 -0.139 0.000 0.744 217 L CB -0.662 41.232 42.059 -0.274 0.000 0.895 217 L HN 0.095 nan 8.230 nan 0.000 0.433 218 I N -0.065 120.501 120.570 -0.007 0.000 2.315 218 I HA -0.271 3.900 4.170 0.002 0.000 0.251 218 I C 2.523 178.676 176.117 0.060 0.000 1.125 218 I CA 1.240 62.584 61.300 0.073 0.000 1.392 218 I CB -1.195 36.948 38.000 0.238 0.000 1.065 218 I HN 0.408 nan 8.210 nan 0.000 0.424 219 E N 0.913 121.162 120.200 0.081 0.000 2.031 219 E HA -0.171 4.180 4.350 0.002 0.000 0.193 219 E C 2.398 179.008 176.600 0.017 0.000 0.994 219 E CA 1.341 57.782 56.400 0.069 0.000 0.800 219 E CB -0.076 29.676 29.700 0.086 0.000 0.752 219 E HN 0.307 nan 8.360 nan 0.000 0.447 220 R N -0.312 120.185 120.500 -0.005 0.000 2.070 220 R HA -0.083 4.259 4.340 0.002 0.000 0.232 220 R C 2.600 178.877 176.300 -0.039 0.000 1.138 220 R CA 1.457 57.545 56.100 -0.021 0.000 0.936 220 R CB -0.654 29.628 30.300 -0.030 0.000 0.839 220 R HN 0.193 nan 8.270 nan 0.000 0.429 221 L N 0.146 121.334 121.223 -0.059 0.000 2.089 221 L HA -0.281 4.061 4.340 0.002 0.000 0.213 221 L C 2.660 179.481 176.870 -0.083 0.000 1.079 221 L CA 1.430 56.234 54.840 -0.060 0.000 0.758 221 L CB -0.484 41.537 42.059 -0.063 0.000 0.891 221 L HN 0.221 nan 8.230 nan 0.000 0.433 222 S N -0.499 115.165 115.700 -0.060 0.000 2.371 222 S HA -0.197 4.274 4.470 0.002 0.000 0.224 222 S C 2.058 176.611 174.600 -0.078 0.000 1.029 222 S CA 1.248 59.416 58.200 -0.054 0.000 0.978 222 S CB -0.070 63.106 63.200 -0.040 0.000 0.833 222 S HN 0.327 nan 8.310 nan 0.000 0.466 223 K N 0.593 120.962 120.400 -0.052 0.000 2.280 223 K HA -0.044 4.277 4.320 0.002 0.000 0.202 223 K C 1.387 177.930 176.600 -0.096 0.000 1.047 223 K CA 1.336 57.597 56.287 -0.044 0.000 0.942 223 K CB -0.038 32.454 32.500 -0.014 0.000 0.739 223 K HN 0.447 nan 8.250 nan 0.000 0.457 224 E N -0.767 119.353 120.200 -0.133 0.000 2.479 224 E HA 0.057 4.408 4.350 0.002 0.000 0.193 224 E C 0.282 176.694 176.600 -0.314 0.000 1.049 224 E CA 0.297 56.611 56.400 -0.144 0.000 0.870 224 E CB 0.560 30.224 29.700 -0.061 0.000 0.944 224 E HN 0.500 nan 8.360 nan 0.000 0.492 225 G N 2.505 110.934 108.800 -0.618 0.000 2.272 225 G HA2 -0.315 3.647 3.960 0.002 0.000 0.280 225 G HA3 -0.315 3.647 3.960 0.002 0.000 0.280 225 G C -0.195 174.188 174.900 -0.861 0.000 1.067 225 G CA 0.242 44.456 45.100 -1.475 0.000 0.902 225 G HN 0.127 nan 8.290 nan 0.000 0.500 226 R N -1.072 119.172 120.500 -0.425 0.000 2.832 226 R HA 0.558 4.900 4.340 0.002 0.000 0.271 226 R C 1.078 177.359 176.300 -0.032 0.000 0.996 226 R CA -0.496 55.512 56.100 -0.154 0.000 0.977 226 R CB 1.131 31.396 30.300 -0.058 0.000 1.168 226 R HN 0.170 nan 8.270 nan 0.000 0.482 227 E N 0.654 120.848 120.200 -0.011 0.000 2.031 227 E HA -0.080 4.272 4.350 0.002 0.000 0.193 227 E C 0.661 177.247 176.600 -0.023 0.000 0.994 227 E CA 2.122 58.521 56.400 -0.002 0.000 0.800 227 E CB 0.079 29.754 29.700 -0.041 0.000 0.752 227 E HN 0.753 nan 8.360 nan 0.000 0.447 228 G N -1.068 107.728 108.800 -0.006 0.000 2.439 228 G HA2 0.203 4.164 3.960 0.002 0.000 0.186 228 G HA3 0.203 4.164 3.960 0.002 0.000 0.186 228 G C -1.151 173.790 174.900 0.069 0.000 1.260 228 G CA -0.391 44.717 45.100 0.014 0.000 1.020 228 G HN 0.542 nan 8.290 nan 0.000 0.470 229 I N -2.063 118.570 120.570 0.104 0.000 2.969 229 I HA 0.820 4.991 4.170 0.002 0.000 0.307 229 I C -1.103 175.091 176.117 0.128 0.000 1.149 229 I CA -1.454 59.934 61.300 0.147 0.000 1.008 229 I CB 2.300 40.401 38.000 0.167 0.000 1.232 229 I HN 0.409 nan 8.210 nan 0.000 0.435 230 I N 3.744 124.393 120.570 0.132 0.000 2.474 230 I HA 0.479 4.650 4.170 0.002 0.000 0.294 230 I C -0.403 175.830 176.117 0.194 0.000 1.005 230 I CA -0.759 60.614 61.300 0.123 0.000 1.113 230 I CB 1.750 39.783 38.000 0.055 0.000 1.289 230 I HN 0.668 nan 8.210 nan 0.000 0.436 231 M N 5.825 125.553 119.600 0.213 0.000 2.268 231 M HA 0.407 4.888 4.480 0.002 0.000 0.344 231 M C -0.530 175.944 176.300 0.291 0.000 1.106 231 M CA -0.261 55.200 55.300 0.268 0.000 1.010 231 M CB 1.520 34.261 32.600 0.235 0.000 1.649 231 M HN 0.327 nan 8.290 nan 0.000 0.443 232 K N 1.524 122.075 120.400 0.253 0.000 2.471 232 K HA 0.420 4.742 4.320 0.002 0.000 0.252 232 K C -0.589 176.134 176.600 0.205 0.000 0.938 232 K CA -0.678 55.758 56.287 0.248 0.000 0.796 232 K CB 1.996 34.638 32.500 0.235 0.000 1.161 232 K HN 0.754 nan 8.250 nan 0.000 0.425 233 S N 1.758 117.587 115.700 0.214 0.000 2.568 233 S HA 0.116 4.587 4.470 0.002 0.000 0.282 233 S C -1.851 172.887 174.600 0.230 0.000 1.338 233 S CA -0.845 57.468 58.200 0.190 0.000 1.045 233 S CB 0.660 63.999 63.200 0.232 0.000 0.873 233 S HN 0.352 nan 8.310 nan 0.000 0.516 234 P HA -0.084 nan 4.420 nan 0.000 0.221 234 P C 0.628 178.027 177.300 0.166 0.000 1.145 234 P CA 1.129 64.407 63.100 0.297 0.000 0.795 234 P CB -0.111 31.760 31.700 0.285 0.000 0.775 235 D N -1.834 118.648 120.400 0.137 0.000 2.325 235 D HA 0.018 4.659 4.640 0.002 0.000 0.225 235 D C 0.677 177.038 176.300 0.100 0.000 1.096 235 D CA 0.010 54.071 54.000 0.102 0.000 0.844 235 D CB -0.402 40.451 40.800 0.089 0.000 0.925 235 D HN -0.026 nan 8.370 nan 0.000 0.513 236 M N -0.370 119.303 119.600 0.121 0.000 2.763 236 M HA -0.259 4.223 4.480 0.002 0.000 0.178 236 M C 0.708 177.071 176.300 0.106 0.000 0.620 236 M CA 0.763 56.135 55.300 0.120 0.000 0.594 236 M CB -1.802 30.860 32.600 0.105 0.000 2.167 236 M HN 0.158 nan 8.290 nan 0.000 0.512 237 K N 0.088 120.553 120.400 0.110 0.000 2.211 237 K HA 0.076 4.397 4.320 0.002 0.000 0.201 237 K C 0.414 177.073 176.600 0.100 0.000 1.052 237 K CA 0.842 57.181 56.287 0.087 0.000 0.973 237 K CB 0.370 32.915 32.500 0.075 0.000 0.766 237 K HN 0.334 nan 8.250 nan 0.000 0.466 238 K N 1.343 121.844 120.400 0.169 0.000 2.293 238 K HA 0.394 4.715 4.320 0.002 0.000 0.267 238 K C -0.922 175.835 176.600 0.262 0.000 1.010 238 K CA -0.144 56.267 56.287 0.206 0.000 0.875 238 K CB 1.498 34.209 32.500 0.351 0.000 1.106 238 K HN -0.033 nan 8.250 nan 0.000 0.450 239 I N 3.378 124.035 120.570 0.144 0.000 2.512 239 I HA 0.337 4.508 4.170 0.002 0.000 0.287 239 I C -0.793 175.368 176.117 0.074 0.000 1.069 239 I CA -1.268 60.119 61.300 0.145 0.000 1.056 239 I CB 1.835 39.893 38.000 0.096 0.000 1.229 239 I HN 0.233 nan 8.210 nan 0.000 0.429 240 V N 2.794 122.769 119.914 0.103 0.000 2.760 240 V HA 0.609 4.730 4.120 0.002 0.000 0.309 240 V C -0.647 175.490 176.094 0.072 0.000 1.077 240 V CA -0.893 61.429 62.300 0.036 0.000 0.910 240 V CB 1.806 33.597 31.823 -0.053 0.000 1.008 240 V HN 0.817 nan 8.190 nan 0.000 0.424 241 K N 2.780 123.210 120.400 0.051 0.000 2.130 241 K HA 0.712 5.033 4.320 0.002 0.000 0.268 241 K C -1.704 174.970 176.600 0.123 0.000 0.983 241 K CA -0.657 55.668 56.287 0.063 0.000 0.893 241 K CB 2.074 34.581 32.500 0.012 0.000 1.066 241 K HN 0.856 nan 8.250 nan 0.000 0.450 242 Y N 2.100 122.393 120.300 -0.012 0.000 2.332 242 Y HA 0.268 4.820 4.550 0.002 0.000 0.325 242 Y C -1.088 174.804 175.900 -0.014 0.000 1.054 242 Y CA -0.982 57.111 58.100 -0.012 0.000 1.119 242 Y CB 1.471 39.933 38.460 0.002 0.000 1.168 242 Y HN 0.589 nan 8.280 nan 0.000 0.439 243 V N 2.745 122.349 119.914 -0.517 0.000 2.716 243 V HA 0.711 4.833 4.120 0.002 0.000 0.304 243 V C 0.260 176.037 176.094 -0.529 0.000 1.053 243 V CA -0.074 61.993 62.300 -0.390 0.000 0.984 243 V CB 1.159 32.821 31.823 -0.269 0.000 1.021 243 V HN 0.889 nan 8.190 nan 0.000 0.467 244 T N 1.319 115.717 114.554 -0.261 0.000 2.802 244 T HA 0.319 4.671 4.350 0.002 0.000 0.305 244 T C -1.646 172.879 174.700 -0.292 0.000 1.053 244 T CA -0.691 61.279 62.100 -0.217 0.000 1.058 244 T CB 0.547 69.374 68.868 -0.067 0.000 0.988 244 T HN 0.622 nan 8.240 nan 0.000 0.539 245 P HA -0.105 nan 4.420 nan 0.000 0.215 245 P C 1.291 178.469 177.300 -0.204 0.000 1.153 245 P CA 1.008 63.870 63.100 -0.396 0.000 0.853 245 P CB -0.241 31.119 31.700 -0.565 0.000 0.788 246 Y N 0.911 121.081 120.300 -0.217 0.000 2.114 246 Y HA -0.266 4.285 4.550 0.002 0.000 0.282 246 Y C 2.341 178.160 175.900 -0.135 0.000 1.165 246 Y CA 2.060 60.074 58.100 -0.144 0.000 1.148 246 Y CB -0.993 37.402 38.460 -0.108 0.000 0.972 246 Y HN -0.104 nan 8.280 nan 0.000 0.504 247 A N 0.762 123.551 122.820 -0.052 0.000 1.908 247 A HA -0.236 4.085 4.320 0.002 0.000 0.218 247 A C 2.069 179.493 177.584 -0.268 0.000 1.181 247 A CA 1.937 53.889 52.037 -0.141 0.000 0.627 247 A CB -0.804 18.152 19.000 -0.073 0.000 0.818 247 A HN 0.645 nan 8.150 nan 0.000 0.445 248 N N 0.116 118.663 118.700 -0.254 0.000 2.058 248 N HA -0.098 4.643 4.740 0.002 0.000 0.191 248 N C 1.734 177.098 175.510 -0.243 0.000 1.037 248 N CA 1.674 54.576 53.050 -0.247 0.000 0.848 248 N CB -0.478 37.882 38.487 -0.211 0.000 1.021 248 N HN 0.540 nan 8.380 nan 0.000 0.422 249 I N 1.178 121.596 120.570 -0.253 0.000 2.179 249 I HA -0.262 3.910 4.170 0.002 0.000 0.242 249 I C 2.044 177.998 176.117 -0.272 0.000 1.088 249 I CA 1.056 62.222 61.300 -0.223 0.000 1.357 249 I CB -0.258 37.618 38.000 -0.207 0.000 1.051 249 I HN 0.113 nan 8.210 nan 0.000 0.409 250 N N 0.722 119.136 118.700 -0.476 0.000 2.188 250 N HA -0.200 4.542 4.740 0.002 0.000 0.184 250 N C 1.426 176.793 175.510 -0.239 0.000 1.018 250 N CA 1.351 54.123 53.050 -0.464 0.000 0.858 250 N CB -0.041 37.926 38.487 -0.866 0.000 0.989 250 N HN 0.168 nan 8.380 nan 0.000 0.426 251 D N -0.189 120.077 120.400 -0.222 0.000 2.149 251 D HA -0.101 4.540 4.640 0.002 0.000 0.198 251 D C 1.796 178.088 176.300 -0.013 0.000 0.990 251 D CA 0.748 54.679 54.000 -0.115 0.000 0.839 251 D CB -0.088 40.575 40.800 -0.229 0.000 0.948 251 D HN 0.386 nan 8.370 nan 0.000 0.460 252 I N 0.367 120.904 120.570 -0.056 0.000 2.233 252 I HA -0.220 3.951 4.170 0.002 0.000 0.243 252 I C 2.351 178.556 176.117 0.148 0.000 1.093 252 I CA 0.861 62.224 61.300 0.104 0.000 1.380 252 I CB -0.128 37.935 38.000 0.104 0.000 1.067 252 I HN -0.053 nan 8.210 nan 0.000 0.413 253 K N 1.717 122.132 120.400 0.025 0.000 2.020 253 K HA -0.228 4.093 4.320 0.002 0.000 0.212 253 K C 2.128 178.730 176.600 0.003 0.000 1.050 253 K CA 1.894 58.186 56.287 0.009 0.000 0.929 253 K CB -0.255 32.218 32.500 -0.044 0.000 0.714 253 K HN 0.208 nan 8.250 nan 0.000 0.443 254 I N 0.650 121.205 120.570 -0.026 0.000 2.208 254 I HA -0.216 3.955 4.170 0.002 0.000 0.245 254 I C 2.409 178.468 176.117 -0.096 0.000 1.097 254 I CA 1.671 62.937 61.300 -0.057 0.000 1.363 254 I CB -0.404 37.562 38.000 -0.058 0.000 1.051 254 I HN 0.483 nan 8.210 nan 0.000 0.413 255 G N -0.422 108.338 108.800 -0.067 0.000 2.551 255 G HA2 -0.002 3.959 3.960 0.002 0.000 0.216 255 G HA3 -0.002 3.959 3.960 0.002 0.000 0.216 255 G C 1.773 176.700 174.900 0.046 0.000 1.137 255 G CA 0.553 45.529 45.100 -0.208 0.000 0.798 255 G HN 0.460 nan 8.290 nan 0.000 0.536 256 A N 0.710 123.655 122.820 0.208 0.000 2.015 256 A HA 0.051 4.372 4.320 0.002 0.000 0.219 256 A C 2.237 179.737 177.584 -0.139 0.000 1.163 256 A CA 1.453 53.569 52.037 0.131 0.000 0.646 256 A CB -0.346 18.738 19.000 0.139 0.000 0.806 256 A HN 0.327 nan 8.150 nan 0.000 0.448 257 R N -0.284 120.140 120.500 -0.128 0.000 2.148 257 R HA -0.070 4.272 4.340 0.002 0.000 0.227 257 R C 0.846 176.986 176.300 -0.267 0.000 1.103 257 R CA 1.594 57.590 56.100 -0.173 0.000 0.983 257 R CB -0.051 30.158 30.300 -0.152 0.000 0.874 257 R HN 0.495 nan 8.270 nan 0.000 0.451 258 V N -2.657 117.056 119.914 -0.336 0.000 2.940 258 V HA 0.146 4.267 4.120 0.002 0.000 0.366 258 V C 1.027 176.937 176.094 -0.306 0.000 1.353 258 V CA -0.523 61.529 62.300 -0.414 0.000 1.232 258 V CB -0.608 30.781 31.823 -0.723 0.000 1.278 258 V HN 0.107 nan 8.190 nan 0.000 0.546 259 F N 1.854 121.479 119.950 -0.541 0.000 2.064 259 F HA -0.336 4.192 4.527 0.002 0.000 0.293 259 F C 1.867 177.371 175.800 -0.493 0.000 1.086 259 F CA 2.671 60.269 58.000 -0.670 0.000 1.242 259 F CB -0.192 37.849 39.000 -1.598 0.000 0.970 259 F HN 0.349 nan 8.300 nan 0.000 0.494 260 Y N 0.091 120.338 120.300 -0.087 0.000 2.578 260 Y HA -0.006 4.545 4.550 0.002 0.000 0.297 260 Y C 1.968 177.801 175.900 -0.111 0.000 1.176 260 Y CA 0.556 58.621 58.100 -0.059 0.000 1.315 260 Y CB -0.493 37.991 38.460 0.041 0.000 1.031 260 Y HN 0.128 nan 8.280 nan 0.000 0.524 261 E N 0.049 120.212 120.200 -0.061 0.000 2.481 261 E HA 0.109 4.460 4.350 0.002 0.000 0.195 261 E C -0.015 176.494 176.600 -0.153 0.000 1.047 261 E CA 0.423 56.777 56.400 -0.076 0.000 0.867 261 E CB 0.267 29.907 29.700 -0.100 0.000 0.858 261 E HN 0.385 nan 8.360 nan 0.000 0.513 262 L N 1.132 122.214 121.223 -0.236 0.000 2.341 262 L HA 0.392 4.734 4.340 0.002 0.000 0.267 262 L C -2.369 174.388 176.870 -0.188 0.000 1.009 262 L CA -2.320 52.345 54.840 -0.292 0.000 0.819 262 L CB 1.688 43.416 42.059 -0.553 0.000 1.323 262 L HN -0.244 nan 8.230 nan 0.000 0.425 263 P HA 0.179 nan 4.420 nan 0.000 0.271 263 P C -2.202 175.098 177.300 0.000 0.000 1.216 263 P CA -1.206 61.868 63.100 -0.042 0.000 0.776 263 P CB 0.225 31.918 31.700 -0.012 0.000 0.881 264 P HA -0.182 nan 4.420 nan 0.000 0.217 264 P C 1.559 178.944 177.300 0.142 0.000 1.148 264 P CA 1.813 64.963 63.100 0.084 0.000 0.828 264 P CB -0.322 31.418 31.700 0.067 0.000 0.783 265 G N -1.374 107.471 108.800 0.074 0.000 2.462 265 G HA2 -0.319 3.642 3.960 0.002 0.000 0.220 265 G HA3 -0.319 3.642 3.960 0.002 0.000 0.220 265 G C 1.494 176.393 174.900 -0.002 0.000 1.121 265 G CA 0.520 45.644 45.100 0.040 0.000 0.758 265 G HN 0.247 nan 8.290 nan 0.000 0.559 266 Y N 0.718 120.923 120.300 -0.159 0.000 2.114 266 Y HA -0.184 4.367 4.550 0.002 0.000 0.282 266 Y C 2.288 177.945 175.900 -0.405 0.000 1.165 266 Y CA 1.957 59.849 58.100 -0.346 0.000 1.148 266 Y CB -0.244 37.875 38.460 -0.568 0.000 0.972 266 Y HN 0.205 nan 8.280 nan 0.000 0.504 267 F N -0.554 119.407 119.950 0.017 0.000 2.149 267 F HA -0.121 4.408 4.527 0.002 0.000 0.294 267 F C 2.713 178.479 175.800 -0.058 0.000 1.095 267 F CA 1.667 59.655 58.000 -0.019 0.000 1.276 267 F CB -1.182 37.849 39.000 0.052 0.000 1.023 267 F HN 0.073 nan 8.300 nan 0.000 0.480 268 T N -2.009 112.629 114.554 0.139 0.000 2.777 268 T HA -0.185 4.166 4.350 0.002 0.000 0.266 268 T C 2.247 176.957 174.700 0.016 0.000 1.040 268 T CA 1.239 63.387 62.100 0.080 0.000 1.141 268 T CB -1.108 67.806 68.868 0.077 0.000 0.868 268 T HN 0.322 nan 8.240 nan 0.000 0.444 269 S N 2.981 118.661 115.700 -0.035 0.000 2.372 269 S HA -0.272 4.200 4.470 0.002 0.000 0.227 269 S C 2.219 176.768 174.600 -0.084 0.000 1.044 269 S CA 1.295 59.456 58.200 -0.066 0.000 1.050 269 S CB -0.683 62.441 63.200 -0.127 0.000 0.901 269 S HN 0.658 nan 8.310 nan 0.000 0.447 270 R N 0.635 121.038 120.500 -0.161 0.000 2.189 270 R HA 0.267 4.608 4.340 0.002 0.000 0.218 270 R C 2.257 178.511 176.300 -0.076 0.000 1.074 270 R CA 1.119 57.119 56.100 -0.168 0.000 0.991 270 R CB -0.554 29.571 30.300 -0.292 0.000 0.883 270 R HN 0.463 nan 8.270 nan 0.000 0.457 271 I N 0.432 120.987 120.570 -0.025 0.000 2.202 271 I HA -0.253 3.919 4.170 0.002 0.000 0.242 271 I C 2.218 178.343 176.117 0.013 0.000 1.091 271 I CA 1.161 62.463 61.300 0.003 0.000 1.368 271 I CB -0.246 37.774 38.000 0.033 0.000 1.058 271 I HN 0.038 nan 8.210 nan 0.000 0.410 272 S N 0.673 116.398 115.700 0.042 0.000 2.377 272 S HA -0.253 4.219 4.470 0.002 0.000 0.224 272 S C 2.070 176.798 174.600 0.213 0.000 1.042 272 S CA 1.589 59.861 58.200 0.120 0.000 1.086 272 S CB -0.387 62.929 63.200 0.193 0.000 0.995 272 S HN 0.346 nan 8.310 nan 0.000 0.428 273 R N 0.456 121.050 120.500 0.157 0.000 2.139 273 R HA -0.091 4.250 4.340 0.002 0.000 0.243 273 R C 2.245 178.628 176.300 0.137 0.000 1.145 273 R CA 1.067 57.252 56.100 0.142 0.000 0.976 273 R CB -0.567 29.719 30.300 -0.022 0.000 0.866 273 R HN 0.381 nan 8.270 nan 0.000 0.449 274 L N 0.054 121.316 121.223 0.066 0.000 2.044 274 L HA -0.089 4.252 4.340 0.002 0.000 0.205 274 L C 2.705 179.636 176.870 0.101 0.000 1.075 274 L CA 1.120 55.998 54.840 0.063 0.000 0.747 274 L CB -0.483 41.565 42.059 -0.018 0.000 0.903 274 L HN 0.179 nan 8.230 nan 0.000 0.435 275 A N -0.058 122.775 122.820 0.022 0.000 1.873 275 A HA -0.261 4.060 4.320 0.002 0.000 0.218 275 A C 2.044 179.592 177.584 -0.060 0.000 1.193 275 A CA 1.849 53.846 52.037 -0.067 0.000 0.629 275 A CB -1.010 17.857 19.000 -0.222 0.000 0.826 275 A HN 0.311 nan 8.150 nan 0.000 0.447 276 F N -1.645 118.360 119.950 0.093 0.000 2.126 276 F HA -0.177 4.351 4.527 0.002 0.000 0.299 276 F C 2.237 178.117 175.800 0.135 0.000 1.096 276 F CA 1.610 59.671 58.000 0.101 0.000 1.255 276 F CB -1.056 38.004 39.000 0.100 0.000 0.997 276 F HN 0.448 nan 8.300 nan 0.000 0.479 277 Y N 0.721 121.161 120.300 0.233 0.000 2.081 277 Y HA -0.270 4.282 4.550 0.002 0.000 0.280 277 Y C 2.156 178.113 175.900 0.096 0.000 1.163 277 Y CA 1.713 59.912 58.100 0.166 0.000 1.135 277 Y CB -0.788 37.738 38.460 0.110 0.000 0.970 277 Y HN 0.011 nan 8.280 nan 0.000 0.498 278 L N -0.219 121.016 121.223 0.020 0.000 2.079 278 L HA -0.242 4.099 4.340 0.002 0.000 0.210 278 L C 2.797 179.644 176.870 -0.038 0.000 1.081 278 L CA 1.172 55.977 54.840 -0.057 0.000 0.752 278 L CB -1.008 41.106 42.059 0.092 0.000 0.896 278 L HN 0.401 nan 8.230 nan 0.000 0.433 279 A N -0.258 122.567 122.820 0.009 0.000 1.845 279 A HA -0.266 4.056 4.320 0.002 0.000 0.215 279 A C 2.274 179.846 177.584 -0.020 0.000 1.195 279 A CA 1.848 53.890 52.037 0.008 0.000 0.616 279 A CB -0.628 18.386 19.000 0.022 0.000 0.832 279 A HN 0.433 nan 8.150 nan 0.000 0.443 280 E N -0.328 119.872 120.200 -0.000 0.000 2.058 280 E HA -0.217 4.135 4.350 0.002 0.000 0.194 280 E C 1.175 177.671 176.600 -0.174 0.000 0.997 280 E CA 1.342 57.728 56.400 -0.023 0.000 0.801 280 E CB -0.010 29.727 29.700 0.062 0.000 0.746 280 E HN 0.319 nan 8.360 nan 0.000 0.450 281 K N 0.552 120.739 120.400 -0.354 0.000 2.487 281 K HA 0.019 4.341 4.320 0.002 0.000 0.192 281 K C 0.042 176.493 176.600 -0.248 0.000 1.027 281 K CA 0.079 56.108 56.287 -0.430 0.000 1.054 281 K CB 0.168 32.281 32.500 -0.644 0.000 0.824 281 K HN 0.132 nan 8.250 nan 0.000 0.510 282 R N 0.476 120.882 120.500 -0.156 0.000 3.322 282 R HA -0.192 4.150 4.340 0.002 0.000 0.253 282 R C -0.152 176.112 176.300 -0.060 0.000 0.987 282 R CA 0.432 56.483 56.100 -0.081 0.000 0.666 282 R CB -2.986 27.274 30.300 -0.066 0.000 1.072 282 R HN 0.272 nan 8.270 nan 0.000 0.447 283 I N 1.417 121.962 120.570 -0.043 0.000 2.529 283 I HA 0.096 4.267 4.170 0.002 0.000 0.284 283 I C 1.271 177.476 176.117 0.147 0.000 1.082 283 I CA 0.520 61.840 61.300 0.033 0.000 1.406 283 I CB 0.600 38.615 38.000 0.024 0.000 1.405 283 I HN 0.256 nan 8.210 nan 0.000 0.548 284 K N 3.548 124.015 120.400 0.112 0.000 2.234 284 K HA 0.748 5.070 4.320 0.002 0.000 0.263 284 K C 0.383 177.037 176.600 0.090 0.000 1.006 284 K CA -0.529 55.798 56.287 0.066 0.000 0.854 284 K CB 0.399 32.876 32.500 -0.037 0.000 1.497 284 K HN 0.640 nan 8.250 nan 0.000 0.417 285 G N 1.017 109.833 108.800 0.027 0.000 2.627 285 G HA2 -0.390 3.571 3.960 0.002 0.000 0.312 285 G HA3 -0.390 3.571 3.960 0.002 0.000 0.312 285 G C 0.653 175.611 174.900 0.096 0.000 1.299 285 G CA 0.946 46.070 45.100 0.039 0.000 0.989 285 G HN 0.804 nan 8.290 nan 0.000 0.547 286 E N -0.038 120.205 120.200 0.071 0.000 2.150 286 E HA -0.064 4.288 4.350 0.002 0.000 0.193 286 E C 2.365 179.016 176.600 0.085 0.000 0.985 286 E CA 1.042 57.486 56.400 0.072 0.000 0.814 286 E CB -0.086 29.641 29.700 0.045 0.000 0.752 286 E HN 0.622 nan 8.360 nan 0.000 0.466 287 E N 0.046 120.298 120.200 0.087 0.000 2.153 287 E HA -0.203 4.148 4.350 0.002 0.000 0.194 287 E C 1.706 178.360 176.600 0.090 0.000 0.988 287 E CA 0.680 57.126 56.400 0.077 0.000 0.811 287 E CB -0.050 29.691 29.700 0.068 0.000 0.746 287 E HN 0.224 nan 8.360 nan 0.000 0.466 288 F N 1.754 121.708 119.950 0.007 0.000 2.146 288 F HA -0.157 4.371 4.527 0.002 0.000 0.298 288 F C 2.222 178.027 175.800 0.008 0.000 1.096 288 F CA 1.262 59.266 58.000 0.006 0.000 1.275 288 F CB 0.143 39.138 39.000 -0.009 0.000 1.008 288 F HN -0.021 nan 8.300 nan 0.000 0.480 289 E N 0.471 120.816 120.200 0.242 0.000 2.058 289 E HA -0.241 4.111 4.350 0.002 0.000 0.194 289 E C 2.327 178.948 176.600 0.035 0.000 0.997 289 E CA 1.290 57.779 56.400 0.148 0.000 0.801 289 E CB -0.614 29.152 29.700 0.111 0.000 0.746 289 E HN 0.473 nan 8.360 nan 0.000 0.450 290 R N 0.439 120.951 120.500 0.021 0.000 2.103 290 R HA -0.130 4.211 4.340 0.002 0.000 0.242 290 R C 2.515 178.787 176.300 -0.047 0.000 1.142 290 R CA 1.490 57.588 56.100 -0.004 0.000 0.960 290 R CB -0.397 29.908 30.300 0.008 0.000 0.858 290 R HN 0.056 nan 8.270 nan 0.000 0.439 291 V N 0.606 120.456 119.914 -0.107 0.000 2.307 291 V HA -0.203 3.919 4.120 0.002 0.000 0.245 291 V C 2.455 178.439 176.094 -0.183 0.000 1.045 291 V CA 1.822 64.024 62.300 -0.163 0.000 1.024 291 V CB -0.774 30.905 31.823 -0.239 0.000 0.651 291 V HN 0.400 nan 8.190 nan 0.000 0.449 292 A N 0.059 122.741 122.820 -0.230 0.000 1.917 292 A HA -0.316 4.005 4.320 0.002 0.000 0.219 292 A C 2.354 179.905 177.584 -0.056 0.000 1.182 292 A CA 2.461 54.419 52.037 -0.131 0.000 0.633 292 A CB -0.541 18.441 19.000 -0.030 0.000 0.819 292 A HN 0.540 nan 8.150 nan 0.000 0.448 293 K N -0.375 120.004 120.400 -0.036 0.000 2.057 293 K HA -0.169 4.153 4.320 0.002 0.000 0.207 293 K C 1.920 178.505 176.600 -0.026 0.000 1.049 293 K CA 1.623 57.899 56.287 -0.018 0.000 0.931 293 K CB -0.178 32.319 32.500 -0.005 0.000 0.714 293 K HN 0.623 nan 8.250 nan 0.000 0.440 294 E N 0.355 120.532 120.200 -0.038 0.000 2.150 294 E HA -0.183 4.168 4.350 0.002 0.000 0.193 294 E C 1.888 178.462 176.600 -0.044 0.000 0.985 294 E CA 0.714 57.091 56.400 -0.038 0.000 0.814 294 E CB -0.003 29.671 29.700 -0.043 0.000 0.752 294 E HN 0.172 nan 8.360 nan 0.000 0.466 295 L N 0.479 121.669 121.223 -0.054 0.000 2.093 295 L HA -0.040 4.302 4.340 0.002 0.000 0.208 295 L C 2.092 178.952 176.870 -0.017 0.000 1.085 295 L CA 2.030 56.846 54.840 -0.040 0.000 0.755 295 L CB -0.882 41.147 42.059 -0.050 0.000 0.904 295 L HN 0.076 nan 8.230 nan 0.000 0.435 296 G N -1.661 107.126 108.800 -0.021 0.000 2.404 296 G HA2 -0.222 3.740 3.960 0.002 0.000 0.215 296 G HA3 -0.222 3.740 3.960 0.002 0.000 0.215 296 G C 1.531 176.421 174.900 -0.017 0.000 1.174 296 G CA 0.847 45.936 45.100 -0.018 0.000 0.780 296 G HN 0.485 nan 8.290 nan 0.000 0.537 297 S N 1.238 116.929 115.700 -0.016 0.000 2.383 297 S HA 0.058 4.530 4.470 0.002 0.000 0.227 297 S C 2.735 177.332 174.600 -0.005 0.000 1.026 297 S CA 1.034 59.226 58.200 -0.013 0.000 0.981 297 S CB -0.329 62.865 63.200 -0.011 0.000 0.818 297 S HN 0.561 nan 8.310 nan 0.000 0.472 298 A N 1.213 124.031 122.820 -0.003 0.000 1.972 298 A HA 0.051 4.372 4.320 0.002 0.000 0.219 298 A C 2.070 179.687 177.584 0.054 0.000 1.169 298 A CA 1.025 53.069 52.037 0.011 0.000 0.635 298 A CB -0.561 18.433 19.000 -0.010 0.000 0.810 298 A HN 0.450 nan 8.150 nan 0.000 0.446 299 L N -1.366 119.887 121.223 0.050 0.000 2.209 299 L HA 0.004 4.346 4.340 0.002 0.000 0.207 299 L C 2.356 179.250 176.870 0.040 0.000 1.094 299 L CA 0.633 55.511 54.840 0.062 0.000 0.790 299 L CB -0.154 41.925 42.059 0.032 0.000 0.932 299 L HN 0.356 nan 8.230 nan 0.000 0.447 300 L N -1.753 119.471 121.223 0.000 0.000 2.262 300 L HA -0.024 4.317 4.340 0.002 0.000 0.197 300 L C 2.468 179.319 176.870 -0.032 0.000 1.073 300 L CA 0.539 55.353 54.840 -0.043 0.000 0.800 300 L CB -0.387 41.620 42.059 -0.086 0.000 0.987 300 L HN 0.146 nan 8.230 nan 0.000 0.470 301 Q N 0.473 120.254 119.800 -0.031 0.000 2.014 301 Q HA -0.214 4.128 4.340 0.002 0.000 0.207 301 Q C -0.615 175.369 176.000 -0.026 0.000 0.993 301 Q CA 2.408 58.188 55.803 -0.039 0.000 0.850 301 Q CB -0.776 27.951 28.738 -0.019 0.000 0.916 301 Q HN 0.257 nan 8.270 nan 0.000 0.417 302 P HA -0.185 nan 4.420 nan 0.000 0.215 302 P C 0.806 178.117 177.300 0.018 0.000 1.153 302 P CA 1.213 64.310 63.100 -0.004 0.000 0.853 302 P CB -0.265 31.430 31.700 -0.007 0.000 0.788 303 F N -0.092 119.775 119.950 -0.139 0.000 2.095 303 F HA -0.247 4.281 4.527 0.002 0.000 0.298 303 F C 2.035 177.698 175.800 -0.229 0.000 1.104 303 F CA 0.954 58.838 58.000 -0.194 0.000 1.232 303 F CB -0.241 38.578 39.000 -0.302 0.000 0.987 303 F HN -0.281 nan 8.300 nan 0.000 0.475 304 V N 0.077 119.958 119.914 -0.056 0.000 2.358 304 V HA -0.274 3.848 4.120 0.002 0.000 0.246 304 V C 1.964 177.770 176.094 -0.481 0.000 1.047 304 V CA 2.079 64.160 62.300 -0.365 0.000 1.035 304 V CB -0.585 30.965 31.823 -0.455 0.000 0.658 304 V HN 0.331 nan 8.190 nan 0.000 0.452 305 E N 0.040 120.089 120.200 -0.251 0.000 2.110 305 E HA -0.188 4.164 4.350 0.002 0.000 0.193 305 E C 2.409 179.006 176.600 -0.004 0.000 0.988 305 E CA 1.557 57.897 56.400 -0.099 0.000 0.804 305 E CB -0.197 29.502 29.700 -0.001 0.000 0.745 305 E HN 0.479 nan 8.360 nan 0.000 0.458 306 S N 0.446 116.149 115.700 0.003 0.000 2.399 306 S HA -0.114 4.357 4.470 0.002 0.000 0.231 306 S C 1.921 176.571 174.600 0.084 0.000 1.022 306 S CA 0.704 58.933 58.200 0.048 0.000 0.983 306 S CB -0.094 63.127 63.200 0.035 0.000 0.803 306 S HN 0.203 nan 8.310 nan 0.000 0.480 307 I N 0.417 121.013 120.570 0.043 0.000 2.193 307 I HA -0.136 4.035 4.170 0.002 0.000 0.240 307 I C 1.829 178.037 176.117 0.151 0.000 1.084 307 I CA 0.991 62.324 61.300 0.054 0.000 1.365 307 I CB -0.386 37.582 38.000 -0.053 0.000 1.064 307 I HN 0.198 nan 8.210 nan 0.000 0.410 308 F N 1.394 121.370 119.950 0.043 0.000 2.147 308 F HA -0.278 4.251 4.527 0.002 0.000 0.301 308 F C 2.280 178.105 175.800 0.041 0.000 1.084 308 F CA 1.253 59.273 58.000 0.033 0.000 1.268 308 F CB -1.230 37.785 39.000 0.025 0.000 1.009 308 F HN 0.166 nan 8.300 nan 0.000 0.486 309 D N -0.015 120.532 120.400 0.244 0.000 2.077 309 D HA -0.123 4.518 4.640 0.002 0.000 0.196 309 D C 2.587 178.971 176.300 0.140 0.000 0.986 309 D CA 1.263 55.363 54.000 0.166 0.000 0.829 309 D CB -0.730 40.150 40.800 0.133 0.000 0.983 309 D HN 0.042 nan 8.370 nan 0.000 0.453 310 V N 1.110 121.102 119.914 0.131 0.000 2.380 310 V HA -0.245 3.876 4.120 0.002 0.000 0.251 310 V C 2.371 178.525 176.094 0.101 0.000 1.063 310 V CA 1.765 64.131 62.300 0.111 0.000 1.055 310 V CB -0.421 31.466 31.823 0.106 0.000 0.657 310 V HN 0.261 nan 8.190 nan 0.000 0.455 311 E N -0.285 119.989 120.200 0.122 0.000 2.072 311 E HA -0.194 4.157 4.350 0.002 0.000 0.191 311 E C 1.879 178.526 176.600 0.079 0.000 0.985 311 E CA 0.797 57.261 56.400 0.106 0.000 0.801 311 E CB 0.014 29.802 29.700 0.146 0.000 0.750 311 E HN 0.559 nan 8.360 nan 0.000 0.452 312 Q N 0.290 120.141 119.800 0.085 0.000 2.452 312 Q HA -0.071 4.271 4.340 0.002 0.000 0.214 312 Q C -0.048 175.985 176.000 0.055 0.000 0.966 312 Q CA 0.442 56.279 55.803 0.057 0.000 0.964 312 Q CB 0.095 28.867 28.738 0.057 0.000 0.992 312 Q HN 0.371 nan 8.270 nan 0.000 0.517 313 E N -0.634 119.602 120.200 0.060 0.000 3.799 313 E HA -0.242 4.109 4.350 0.002 0.000 0.320 313 E C 0.107 176.742 176.600 0.058 0.000 0.760 313 E CA 0.962 57.393 56.400 0.051 0.000 1.153 313 E CB -0.893 28.828 29.700 0.035 0.000 1.589 313 E HN 0.590 nan 8.360 nan 0.000 0.448 314 E N 1.024 121.270 120.200 0.077 0.000 2.409 314 E HA 0.071 4.423 4.350 0.002 0.000 0.257 314 E C -0.170 176.502 176.600 0.121 0.000 1.150 314 E CA -0.148 56.311 56.400 0.097 0.000 0.942 314 E CB 0.628 30.407 29.700 0.131 0.000 0.979 314 E HN -0.049 nan 8.360 nan 0.000 0.447 315 D N 1.040 121.529 120.400 0.148 0.000 2.277 315 D HA 0.297 4.938 4.640 0.002 0.000 0.250 315 D C -0.490 175.994 176.300 0.307 0.000 1.032 315 D CA -0.308 53.800 54.000 0.179 0.000 0.947 315 D CB 0.920 41.792 40.800 0.121 0.000 1.159 315 D HN 0.295 nan 8.370 nan 0.000 0.460 316 I N 3.139 123.857 120.570 0.245 0.000 2.322 316 I HA 0.185 4.357 4.170 0.002 0.000 0.292 316 I C 0.251 176.590 176.117 0.370 0.000 1.060 316 I CA -0.227 61.217 61.300 0.240 0.000 1.309 316 I CB 0.116 38.214 38.000 0.164 0.000 1.415 316 I HN 0.268 nan 8.210 nan 0.000 0.492 317 H N 5.143 124.343 119.070 0.216 0.000 2.990 317 H HA 0.668 5.226 4.556 0.002 0.000 0.343 317 H C -1.609 173.845 175.328 0.209 0.000 1.270 317 H CA -1.114 55.045 56.048 0.184 0.000 1.118 317 H CB 1.890 31.699 29.762 0.078 0.000 1.861 317 H HN 0.635 nan 8.280 nan 0.000 0.544 318 E N 1.665 121.990 120.200 0.209 0.000 2.356 318 E HA 0.512 4.864 4.350 0.002 0.000 0.275 318 E C -1.372 175.394 176.600 0.277 0.000 0.904 318 E CA -1.061 55.432 56.400 0.156 0.000 0.757 318 E CB 2.746 32.538 29.700 0.153 0.000 1.232 318 E HN 0.424 nan 8.360 nan 0.000 0.442 319 L N 2.971 124.336 121.223 0.237 0.000 2.282 319 L HA 0.552 4.894 4.340 0.002 0.000 0.288 319 L C -0.744 176.274 176.870 0.247 0.000 1.033 319 L CA -0.925 54.029 54.840 0.191 0.000 0.807 319 L CB 0.166 42.296 42.059 0.118 0.000 1.209 319 L HN 0.560 nan 8.230 nan 0.000 0.423 320 F N 0.851 120.839 119.950 0.062 0.000 2.588 320 F HA 0.763 5.291 4.527 0.002 0.000 0.314 320 F C -0.769 175.092 175.800 0.101 0.000 1.069 320 F CA -1.250 56.782 58.000 0.054 0.000 0.931 320 F CB 1.321 40.322 39.000 0.002 0.000 1.260 320 F HN 0.192 nan 8.300 nan 0.000 0.465 321 K N 1.892 122.395 120.400 0.171 0.000 2.208 321 K HA 0.818 5.139 4.320 0.002 0.000 0.247 321 K C -1.193 175.511 176.600 0.174 0.000 0.953 321 K CA -1.141 55.203 56.287 0.095 0.000 0.837 321 K CB 2.672 35.221 32.500 0.082 0.000 1.131 321 K HN 0.737 nan 8.250 nan 0.000 0.431 322 V N -1.494 118.520 119.914 0.166 0.000 3.114 322 V HA 0.609 4.731 4.120 0.002 0.000 0.308 322 V C -1.220 175.043 176.094 0.281 0.000 1.168 322 V CA -1.220 61.209 62.300 0.216 0.000 1.015 322 V CB 2.004 33.878 31.823 0.086 0.000 1.050 322 V HN 0.689 nan 8.190 nan 0.000 0.433 323 R N 1.427 122.163 120.500 0.393 0.000 2.460 323 R HA 0.875 5.217 4.340 0.002 0.000 0.303 323 R C -0.890 175.648 176.300 0.397 0.000 0.968 323 R CA -0.618 55.683 56.100 0.335 0.000 0.889 323 R CB 2.085 32.541 30.300 0.259 0.000 1.123 323 R HN 0.994 nan 8.270 nan 0.000 0.455 324 V N -0.837 119.279 119.914 0.337 0.000 2.962 324 V HA 0.402 4.523 4.120 0.002 0.000 0.313 324 V C 0.511 176.792 176.094 0.311 0.000 1.099 324 V CA -1.096 61.382 62.300 0.297 0.000 0.971 324 V CB 2.368 34.362 31.823 0.285 0.000 1.028 324 V HN 0.667 nan 8.190 nan 0.000 0.430 325 K N 0.453 120.974 120.400 0.202 0.000 2.007 325 K HA 0.169 4.490 4.320 0.002 0.000 0.206 325 K C 1.022 177.834 176.600 0.354 0.000 1.047 325 K CA 1.146 57.550 56.287 0.194 0.000 0.937 325 K CB 0.059 32.609 32.500 0.083 0.000 0.718 325 K HN 0.614 nan 8.250 nan 0.000 0.438 326 R N 1.491 122.145 120.500 0.257 0.000 2.275 326 R HA 0.196 4.537 4.340 0.002 0.000 0.326 326 R C 0.847 177.184 176.300 0.062 0.000 0.973 326 R CA -0.117 56.113 56.100 0.218 0.000 0.854 326 R CB 0.651 31.026 30.300 0.125 0.000 1.156 326 R HN 0.203 nan 8.270 nan 0.000 0.487 327 I N 3.372 123.828 120.570 -0.190 0.000 2.290 327 I HA -0.350 3.822 4.170 0.002 0.000 0.253 327 I C 1.570 177.626 176.117 -0.101 0.000 1.112 327 I CA 1.793 62.772 61.300 -0.536 0.000 1.377 327 I CB 0.296 37.590 38.000 -1.177 0.000 1.060 327 I HN 0.681 nan 8.210 nan 0.000 0.428 328 E N 0.163 120.364 120.200 0.001 0.000 2.347 328 E HA -0.183 4.168 4.350 0.002 0.000 0.196 328 E C 1.914 178.602 176.600 0.147 0.000 1.008 328 E CA 1.537 58.003 56.400 0.110 0.000 0.852 328 E CB -0.948 28.765 29.700 0.021 0.000 0.783 328 E HN 0.678 nan 8.360 nan 0.000 0.505 329 T N -1.083 113.529 114.554 0.096 0.000 3.023 329 T HA 0.212 4.563 4.350 0.002 0.000 0.266 329 T C 2.127 176.898 174.700 0.117 0.000 1.093 329 T CA 0.803 62.964 62.100 0.102 0.000 1.129 329 T CB -0.055 68.868 68.868 0.092 0.000 0.899 329 T HN 0.216 nan 8.240 nan 0.000 0.491 330 A N 1.142 124.011 122.820 0.083 0.000 1.865 330 A HA -0.032 4.289 4.320 0.002 0.000 0.217 330 A C 2.110 179.701 177.584 0.011 0.000 1.191 330 A CA 1.441 53.504 52.037 0.043 0.000 0.623 330 A CB -1.307 17.567 19.000 -0.210 0.000 0.826 330 A HN 0.575 nan 8.150 nan 0.000 0.444 331 Y N 0.237 120.561 120.300 0.040 0.000 2.224 331 Y HA -0.198 4.353 4.550 0.002 0.000 0.289 331 Y C 2.418 178.357 175.900 0.065 0.000 1.146 331 Y CA 1.888 60.015 58.100 0.046 0.000 1.182 331 Y CB -0.245 38.211 38.460 -0.006 0.000 0.983 331 Y HN 0.257 nan 8.280 nan 0.000 0.524 332 K N -0.421 120.095 120.400 0.194 0.000 2.152 332 K HA -0.206 4.115 4.320 0.002 0.000 0.206 332 K C 2.016 178.660 176.600 0.073 0.000 1.048 332 K CA 1.731 58.093 56.287 0.125 0.000 0.933 332 K CB -0.270 32.288 32.500 0.097 0.000 0.721 332 K HN 0.353 nan 8.250 nan 0.000 0.447 333 M N 0.203 119.815 119.600 0.019 0.000 2.086 333 M HA -0.174 4.308 4.480 0.002 0.000 0.261 333 M C 2.149 178.360 176.300 -0.149 0.000 1.067 333 M CA 1.344 56.521 55.300 -0.205 0.000 1.116 333 M CB -0.208 32.229 32.600 -0.273 0.000 1.348 333 M HN -0.079 nan 8.290 nan 0.000 0.407 334 V N 0.232 120.214 119.914 0.113 0.000 2.380 334 V HA -0.294 3.827 4.120 0.002 0.000 0.251 334 V C 2.259 178.455 176.094 0.170 0.000 1.063 334 V CA 2.365 64.804 62.300 0.231 0.000 1.055 334 V CB -1.334 30.626 31.823 0.227 0.000 0.657 334 V HN 0.561 nan 8.190 nan 0.000 0.455 335 T N -1.591 113.042 114.554 0.131 0.000 2.857 335 T HA -0.193 4.159 4.350 0.002 0.000 0.266 335 T C 1.886 176.644 174.700 0.097 0.000 1.048 335 T CA 1.482 63.649 62.100 0.112 0.000 1.139 335 T CB -0.400 68.534 68.868 0.110 0.000 0.874 335 T HN 0.566 nan 8.240 nan 0.000 0.455 336 H N 0.280 119.337 119.070 -0.023 0.000 2.357 336 H HA -0.037 4.520 4.556 0.002 0.000 0.301 336 H C 1.996 177.290 175.328 -0.055 0.000 1.082 336 H CA 1.284 57.298 56.048 -0.056 0.000 1.342 336 H CB -0.270 29.404 29.762 -0.147 0.000 1.389 336 H HN 0.255 nan 8.280 nan 0.000 0.511 337 F N 1.690 121.666 119.950 0.044 0.000 2.095 337 F HA -0.173 4.355 4.527 0.002 0.000 0.298 337 F C 2.802 178.551 175.800 -0.084 0.000 1.104 337 F CA 1.456 59.419 58.000 -0.061 0.000 1.232 337 F CB -0.934 38.001 39.000 -0.109 0.000 0.987 337 F HN 0.282 nan 8.300 nan 0.000 0.475 338 E N 0.561 120.854 120.200 0.156 0.000 2.187 338 E HA -0.273 4.078 4.350 0.002 0.000 0.199 338 E C 1.651 178.262 176.600 0.019 0.000 1.004 338 E CA 1.378 57.819 56.400 0.069 0.000 0.813 338 E CB -0.163 29.577 29.700 0.067 0.000 0.736 338 E HN 0.356 nan 8.360 nan 0.000 0.468 339 K N -0.552 119.834 120.400 -0.023 0.000 2.616 339 K HA -0.058 4.264 4.320 0.002 0.000 0.192 339 K C 0.879 177.437 176.600 -0.070 0.000 1.031 339 K CA 0.365 56.624 56.287 -0.045 0.000 1.004 339 K CB 0.220 32.671 32.500 -0.083 0.000 0.810 339 K HN 0.148 nan 8.250 nan 0.000 0.497 340 L N -3.554 117.635 121.223 -0.056 0.000 3.057 340 L HA 0.241 4.583 4.340 0.002 0.000 0.167 340 L C 1.171 178.021 176.870 -0.034 0.000 1.379 340 L CA -0.350 54.454 54.840 -0.060 0.000 0.945 340 L CB -0.429 41.565 42.059 -0.108 0.000 1.828 340 L HN -0.023 nan 8.230 nan 0.000 0.540 341 G N 0.438 109.216 108.800 -0.036 0.000 2.606 341 G HA2 0.695 4.656 3.960 0.002 0.000 0.262 341 G HA3 0.695 4.656 3.960 0.002 0.000 0.262 341 G C -1.249 173.608 174.900 -0.073 0.000 1.394 341 G CA -0.450 44.597 45.100 -0.089 0.000 1.044 341 G HN 0.077 nan 8.290 nan 0.000 0.553 342 L N 0.455 121.599 121.223 -0.131 0.000 2.415 342 L HA 0.456 4.797 4.340 0.002 0.000 0.268 342 L C -0.380 176.415 176.870 -0.126 0.000 0.984 342 L CA -0.438 54.350 54.840 -0.087 0.000 0.853 342 L CB 1.852 43.870 42.059 -0.068 0.000 1.215 342 L HN 0.328 nan 8.230 nan 0.000 0.419 343 K N 4.650 125.005 120.400 -0.074 0.000 2.426 343 K HA 0.798 5.119 4.320 0.002 0.000 0.251 343 K C -1.024 175.626 176.600 0.084 0.000 0.941 343 K CA -0.866 55.394 56.287 -0.046 0.000 0.808 343 K CB 3.472 35.858 32.500 -0.189 0.000 1.265 343 K HN 0.559 nan 8.250 nan 0.000 0.432 344 I N -2.068 118.556 120.570 0.090 0.000 2.934 344 I HA 0.428 4.599 4.170 0.002 0.000 0.306 344 I C -0.355 175.762 176.117 -0.000 0.000 1.110 344 I CA -0.896 60.443 61.300 0.064 0.000 1.019 344 I CB 2.099 40.099 38.000 0.001 0.000 1.227 344 I HN 0.362 nan 8.210 nan 0.000 0.434 345 E N 3.989 124.100 120.200 -0.149 0.000 2.373 345 E HA 0.266 4.617 4.350 0.002 0.000 0.263 345 E C -0.018 176.426 176.600 -0.261 0.000 1.073 345 E CA -0.302 55.864 56.400 -0.389 0.000 0.894 345 E CB 2.175 31.599 29.700 -0.460 0.000 1.008 345 E HN 0.596 nan 8.360 nan 0.000 0.420 346 I N 0.062 120.456 120.570 -0.293 0.000 4.193 346 I HA 0.111 4.283 4.170 0.002 0.000 0.287 346 I C 0.332 176.357 176.117 -0.153 0.000 1.175 346 I CA 0.351 61.542 61.300 -0.182 0.000 1.320 346 I CB 0.648 38.557 38.000 -0.152 0.000 1.523 346 I HN 0.151 nan 8.210 nan 0.000 0.450 347 V N 1.913 121.718 119.914 -0.182 0.000 2.851 347 V HA 0.375 4.497 4.120 0.002 0.000 0.307 347 V C -1.725 174.289 176.094 -0.133 0.000 1.129 347 V CA -0.642 61.586 62.300 -0.120 0.000 0.932 347 V CB 3.007 34.788 31.823 -0.070 0.000 1.024 347 V HN 0.114 nan 8.190 nan 0.000 0.426 348 D N 4.532 124.891 120.400 -0.069 0.000 2.303 348 D HA 0.495 5.136 4.640 0.002 0.000 0.236 348 D C -0.474 175.877 176.300 0.084 0.000 1.068 348 D CA -0.219 53.783 54.000 0.004 0.000 0.830 348 D CB 1.594 42.405 40.800 0.018 0.000 1.109 348 D HN 0.171 nan 8.370 nan 0.000 0.496 349 I N 2.771 123.405 120.570 0.107 0.000 2.307 349 I HA 0.066 4.238 4.170 0.002 0.000 0.287 349 I C 1.506 177.725 176.117 0.170 0.000 1.054 349 I CA -0.212 61.151 61.300 0.105 0.000 1.218 349 I CB 1.284 39.320 38.000 0.060 0.000 1.398 349 I HN 0.500 nan 8.210 nan 0.000 0.475 350 E N 4.807 125.121 120.200 0.189 0.000 2.204 350 E HA -0.158 4.194 4.350 0.002 0.000 0.194 350 E C 0.525 177.050 176.600 -0.125 0.000 0.989 350 E CA 0.778 57.186 56.400 0.014 0.000 0.824 350 E CB 0.484 30.145 29.700 -0.066 0.000 0.756 350 E HN 0.434 nan 8.360 nan 0.000 0.477 351 E N 1.006 121.184 120.200 -0.036 0.000 2.435 351 E HA -0.113 4.238 4.350 0.002 0.000 0.210 351 E C -0.031 176.540 176.600 -0.048 0.000 1.321 351 E CA 0.466 56.839 56.400 -0.044 0.000 1.073 351 E CB -0.465 29.229 29.700 -0.009 0.000 1.086 351 E HN 0.227 nan 8.360 nan 0.000 0.512 352 I N 0.915 121.433 120.570 -0.086 0.000 2.389 352 I HA 0.161 4.332 4.170 0.002 0.000 0.288 352 I C 0.601 176.643 176.117 -0.125 0.000 0.999 352 I CA -1.185 60.074 61.300 -0.068 0.000 1.129 352 I CB 1.333 39.323 38.000 -0.016 0.000 1.288 352 I HN -0.261 nan 8.210 nan 0.000 0.444 353 K N 5.372 125.721 120.400 -0.085 0.000 2.550 353 K HA -0.078 4.244 4.320 0.002 0.000 0.280 353 K C 0.325 176.862 176.600 -0.105 0.000 0.987 353 K CA 0.583 56.816 56.287 -0.092 0.000 1.048 353 K CB 0.205 32.673 32.500 -0.054 0.000 0.879 353 K HN 0.561 nan 8.250 nan 0.000 0.491 354 D N 0.477 120.802 120.400 -0.127 0.000 3.039 354 D HA -0.220 4.421 4.640 0.002 0.000 0.222 354 D C 0.501 176.724 176.300 -0.128 0.000 1.179 354 D CA 1.511 55.445 54.000 -0.110 0.000 0.880 354 D CB -0.868 39.894 40.800 -0.065 0.000 1.115 354 D HN 0.902 nan 8.370 nan 0.000 0.416 355 G N -0.920 107.726 108.800 -0.256 0.000 2.455 355 G HA2 0.319 4.280 3.960 0.002 0.000 0.223 355 G HA3 0.319 4.280 3.960 0.002 0.000 0.223 355 G C -2.015 172.593 174.900 -0.487 0.000 1.226 355 G CA -0.305 44.572 45.100 -0.372 0.000 0.948 355 G HN 0.061 nan 8.290 nan 0.000 0.478 356 W N 0.284 121.606 121.300 0.035 0.000 2.998 356 W HA 0.811 5.473 4.660 0.003 0.000 0.335 356 W C 0.024 176.564 176.519 0.035 0.000 1.110 356 W CA -1.089 56.271 57.345 0.025 0.000 1.230 356 W CB 1.515 30.984 29.460 0.015 0.000 1.405 356 W HN 0.498 nan 8.180 nan 0.000 0.493 357 R N 3.171 123.806 120.500 0.224 0.000 2.234 357 R HA 0.544 4.885 4.340 0.002 0.000 0.324 357 R C -0.834 175.517 176.300 0.085 0.000 1.054 357 R CA -0.365 55.823 56.100 0.147 0.000 0.912 357 R CB 0.455 30.815 30.300 0.100 0.000 1.030 357 R HN 0.673 nan 8.270 nan 0.000 0.455 358 I N 3.543 124.129 120.570 0.026 0.000 2.378 358 I HA 0.186 4.358 4.170 0.002 0.000 0.291 358 I C -0.073 175.895 176.117 -0.248 0.000 0.992 358 I CA -0.632 60.569 61.300 -0.166 0.000 1.154 358 I CB 2.219 40.055 38.000 -0.273 0.000 1.315 358 I HN 0.484 nan 8.210 nan 0.000 0.448 359 T N 6.276 120.644 114.554 -0.310 0.000 2.728 359 T HA 0.454 4.805 4.350 0.002 0.000 0.296 359 T C -0.325 174.065 174.700 -0.517 0.000 0.940 359 T CA -0.162 61.755 62.100 -0.306 0.000 1.013 359 T CB 0.226 68.987 68.868 -0.179 0.000 0.912 359 T HN 0.109 nan 8.240 nan 0.000 0.484 360 F N 1.936 121.513 119.950 -0.622 0.000 2.408 360 F HA 0.575 5.103 4.527 0.003 0.000 0.325 360 F C 0.712 176.189 175.800 -0.538 0.000 1.082 360 F CA -1.012 56.560 58.000 -0.713 0.000 1.032 360 F CB 1.383 39.633 39.000 -1.249 0.000 1.259 360 F HN 0.269 nan 8.300 nan 0.000 0.503 361 K N 1.945 122.313 120.400 -0.053 0.000 2.413 361 K HA 0.406 4.728 4.320 0.002 0.000 0.257 361 K C -0.993 175.646 176.600 0.064 0.000 0.946 361 K CA -0.731 55.572 56.287 0.026 0.000 0.823 361 K CB 1.231 33.724 32.500 -0.012 0.000 1.109 361 K HN 0.638 nan 8.250 nan 0.000 0.427 362 R N 5.459 126.025 120.500 0.109 0.000 2.346 362 R HA 0.410 4.752 4.340 0.002 0.000 0.311 362 R C -0.940 175.219 176.300 -0.236 0.000 0.983 362 R CA -0.559 55.466 56.100 -0.125 0.000 0.880 362 R CB 0.767 30.906 30.300 -0.270 0.000 1.100 362 R HN 0.589 nan 8.270 nan 0.000 0.453 363 L N 4.066 125.102 121.223 -0.312 0.000 2.344 363 L HA 0.410 4.751 4.340 0.002 0.000 0.272 363 L C -1.063 175.527 176.870 -0.467 0.000 1.035 363 L CA -0.957 53.742 54.840 -0.236 0.000 0.807 363 L CB 1.481 43.483 42.059 -0.095 0.000 1.237 363 L HN 0.693 nan 8.230 nan 0.000 0.442 364 Y N 2.068 122.381 120.300 0.020 0.000 2.686 364 Y HA 0.264 4.815 4.550 0.002 0.000 0.331 364 Y C -1.843 174.063 175.900 0.010 0.000 0.996 364 Y CA -1.807 56.292 58.100 -0.002 0.000 1.293 364 Y CB 0.697 39.149 38.460 -0.012 0.000 1.092 364 Y HN 0.405 nan 8.280 nan 0.000 0.524 365 P HA -0.106 nan 4.420 nan 0.000 0.214 365 P C 0.976 178.317 177.300 0.070 0.000 1.162 365 P CA 1.462 64.600 63.100 0.063 0.000 0.874 365 P CB 0.646 32.360 31.700 0.023 0.000 0.784 366 D N -0.101 120.342 120.400 0.072 0.000 2.092 366 D HA -0.151 4.490 4.640 0.002 0.000 0.193 366 D C 2.076 178.421 176.300 0.075 0.000 0.994 366 D CA 1.800 55.833 54.000 0.055 0.000 0.828 366 D CB -0.925 39.907 40.800 0.053 0.000 0.963 366 D HN 0.041 nan 8.370 nan 0.000 0.450 367 A N 0.584 123.477 122.820 0.121 0.000 1.892 367 A HA -0.209 4.112 4.320 0.002 0.000 0.218 367 A C 2.399 180.057 177.584 0.124 0.000 1.188 367 A CA 2.572 54.695 52.037 0.144 0.000 0.631 367 A CB -1.020 18.023 19.000 0.072 0.000 0.822 367 A HN 0.280 nan 8.150 nan 0.000 0.447 368 T N 0.467 115.087 114.554 0.111 0.000 2.821 368 T HA -0.108 4.243 4.350 0.002 0.000 0.267 368 T C 1.770 176.503 174.700 0.055 0.000 1.046 368 T CA 1.340 63.496 62.100 0.094 0.000 1.139 368 T CB -0.360 68.570 68.868 0.102 0.000 0.871 368 T HN 0.511 nan 8.240 nan 0.000 0.454 369 N N 0.951 119.669 118.700 0.030 0.000 2.171 369 N HA -0.036 4.705 4.740 0.002 0.000 0.184 369 N C 1.972 177.452 175.510 -0.051 0.000 1.021 369 N CA 0.725 53.772 53.050 -0.005 0.000 0.854 369 N CB -0.241 38.240 38.487 -0.010 0.000 0.994 369 N HN 0.285 nan 8.380 nan 0.000 0.426 370 E N 1.315 121.452 120.200 -0.104 0.000 2.051 370 E HA -0.061 4.291 4.350 0.002 0.000 0.192 370 E C 2.200 178.680 176.600 -0.201 0.000 0.991 370 E CA 0.505 56.749 56.400 -0.261 0.000 0.799 370 E CB -0.269 29.092 29.700 -0.565 0.000 0.748 370 E HN 0.377 nan 8.360 nan 0.000 0.449 371 I N 0.424 120.965 120.570 -0.049 0.000 2.226 371 I HA -0.297 3.875 4.170 0.002 0.000 0.245 371 I C 2.679 178.813 176.117 0.028 0.000 1.100 371 I CA 1.018 62.353 61.300 0.058 0.000 1.374 371 I CB -0.252 37.845 38.000 0.162 0.000 1.057 371 I HN 0.023 nan 8.210 nan 0.000 0.413 372 R N 1.489 122.002 120.500 0.021 0.000 2.103 372 R HA -0.224 4.117 4.340 0.002 0.000 0.234 372 R C 2.142 178.446 176.300 0.006 0.000 1.132 372 R CA 2.013 58.126 56.100 0.021 0.000 0.925 372 R CB -0.371 29.940 30.300 0.019 0.000 0.842 372 R HN 0.345 nan 8.270 nan 0.000 0.430 373 E N -0.056 120.132 120.200 -0.020 0.000 2.070 373 E HA -0.239 4.113 4.350 0.002 0.000 0.197 373 E C 2.086 178.682 176.600 -0.006 0.000 1.004 373 E CA 1.735 58.121 56.400 -0.022 0.000 0.805 373 E CB -0.232 29.434 29.700 -0.056 0.000 0.744 373 E HN 0.336 nan 8.360 nan 0.000 0.451 374 L N 0.812 122.020 121.223 -0.026 0.000 1.976 374 L HA -0.178 4.163 4.340 0.002 0.000 0.209 374 L C 2.751 179.645 176.870 0.041 0.000 1.071 374 L CA 1.237 56.084 54.840 0.012 0.000 0.746 374 L CB -0.697 41.350 42.059 -0.019 0.000 0.890 374 L HN 0.267 nan 8.230 nan 0.000 0.432 375 I N -2.251 118.339 120.570 0.034 0.000 2.454 375 I HA -0.100 4.072 4.170 0.002 0.000 0.254 375 I C 2.107 178.246 176.117 0.036 0.000 1.156 375 I CA 1.477 62.800 61.300 0.039 0.000 1.433 375 I CB -1.024 37.006 38.000 0.050 0.000 1.082 375 I HN 0.159 nan 8.210 nan 0.000 0.432 376 G N 0.830 109.649 108.800 0.032 0.000 2.776 376 G HA2 0.213 4.174 3.960 0.002 0.000 0.209 376 G HA3 0.213 4.174 3.960 0.002 0.000 0.209 376 G C 1.280 176.200 174.900 0.032 0.000 1.145 376 G CA 0.391 45.508 45.100 0.028 0.000 0.791 376 G HN 0.915 nan 8.290 nan 0.000 0.530 377 G N -0.325 108.500 108.800 0.041 0.000 2.132 377 G HA2 -0.271 3.691 3.960 0.002 0.000 0.228 377 G HA3 -0.271 3.691 3.960 0.002 0.000 0.228 377 G C 0.293 175.230 174.900 0.062 0.000 1.000 377 G CA 0.304 45.431 45.100 0.045 0.000 0.693 377 G HN 0.757 nan 8.290 nan 0.000 0.515 378 K N 0.512 120.963 120.400 0.086 0.000 2.489 378 K HA 0.514 4.835 4.320 0.002 0.000 0.278 378 K C 0.712 177.429 176.600 0.194 0.000 1.000 378 K CA 0.397 56.758 56.287 0.123 0.000 1.012 378 K CB 0.259 32.826 32.500 0.113 0.000 0.903 378 K HN 0.759 nan 8.250 nan 0.000 0.485 379 A N 4.520 127.420 122.820 0.133 0.000 2.305 379 A HA 0.650 4.971 4.320 0.002 0.000 0.322 379 A C -0.921 176.749 177.584 0.143 0.000 1.187 379 A CA -0.766 51.302 52.037 0.052 0.000 0.825 379 A CB 0.100 19.089 19.000 -0.018 0.000 1.164 379 A HN 0.704 nan 8.150 nan 0.000 0.498 380 F N 0.610 120.558 119.950 -0.003 0.000 2.685 380 F HA 0.704 5.232 4.527 0.002 0.000 0.315 380 F C -0.460 175.343 175.800 0.004 0.000 1.126 380 F CA -1.279 56.721 58.000 -0.001 0.000 0.950 380 F CB 0.964 39.963 39.000 -0.002 0.000 1.360 380 F HN 0.623 nan 8.300 nan 0.000 0.469 381 V N -0.509 119.520 119.914 0.192 0.000 2.716 381 V HA 0.530 4.652 4.120 0.002 0.000 0.304 381 V C -0.290 175.961 176.094 0.262 0.000 1.053 381 V CA -0.484 61.878 62.300 0.104 0.000 0.984 381 V CB 1.350 33.218 31.823 0.074 0.000 1.021 381 V HN 0.831 nan 8.190 nan 0.000 0.467 382 D N 0.000 120.494 120.400 0.157 0.000 6.856 382 D HA 0.000 4.641 4.640 0.002 0.000 0.175 382 D CA 0.000 54.124 54.000 0.207 0.000 0.868 382 D CB 0.000 40.872 40.800 0.119 0.000 0.688 382 D HN 0.000 nan 8.370 nan 0.000 0.683