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 3lfx_1_C DATA FIRST_RESID 2 DATA SEQUENCE ESVYLFSSGT LKRKANTICL ETESGRKYIP VENVMDIKVF GEVDLNKRFL DATA SEQUENCE EFLSQKRIPI HFFNREGYYV GTFYPREYLN SGFLILKQAE HYINQEKRML DATA SEQUENCE IAREIVSRSF QNMVDFLKKR KVRADSLTRY KKKAEEASNV SELMGIEGNA DATA SEQUENCE REEYYSMIDS XXXXXXXXXX XXXXXXPKNF ANTLISFGNS LLYTTVLSLI DATA SEQUENCE YQTHLDPRIG YLHETNFRRF SLNLDIAELF KPAVVDRLFL NLVNTRQINE DATA SEQUENCE KHFDEISEGL MLNDEGKSLF VKNYEQALRE TVXXXXXXXY VSMRSLIKME DATA SEQUENCE LHKLEKHLIG EQVFGSE 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.618 176.600 0.029 0.000 1.382 2 E CA 0.000 56.425 56.400 0.042 0.000 0.976 2 E CB 0.000 29.725 29.700 0.042 0.000 0.812 3 S N 2.051 117.780 115.700 0.049 0.000 2.498 3 S HA 0.437 4.907 4.470 0.001 0.000 0.324 3 S C -0.125 174.412 174.600 -0.104 0.000 1.071 3 S CA -0.250 57.916 58.200 -0.056 0.000 1.113 3 S CB 1.662 64.822 63.200 -0.066 0.000 0.976 3 S HN -0.001 nan 8.310 nan 0.000 0.462 4 V N 5.245 125.076 119.914 -0.139 0.000 2.583 4 V HA 0.327 4.447 4.120 0.001 0.000 0.287 4 V C -0.890 175.052 176.094 -0.253 0.000 1.051 4 V CA -0.113 62.147 62.300 -0.066 0.000 1.010 4 V CB 0.450 32.266 31.823 -0.011 0.000 0.988 4 V HN 0.757 nan 8.190 nan 0.000 0.478 5 Y N 4.906 125.218 120.300 0.020 0.000 2.409 5 Y HA 0.693 5.243 4.550 0.001 0.000 0.339 5 Y C -0.089 175.682 175.900 -0.215 0.000 1.033 5 Y CA -0.841 57.197 58.100 -0.103 0.000 1.094 5 Y CB 1.642 40.026 38.460 -0.127 0.000 1.210 5 Y HN 0.370 nan 8.280 nan 0.000 0.456 6 L N 3.831 124.963 121.223 -0.152 0.000 2.377 6 L HA 0.369 4.709 4.340 0.001 0.000 0.270 6 L C -0.574 176.221 176.870 -0.126 0.000 0.991 6 L CA -0.181 54.601 54.840 -0.096 0.000 0.851 6 L CB 0.874 42.930 42.059 -0.006 0.000 1.218 6 L HN 0.687 nan 8.230 nan 0.000 0.420 7 F N -0.852 119.246 119.950 0.246 0.000 2.619 7 F HA 0.119 4.646 4.527 0.001 0.000 0.293 7 F C 1.410 177.295 175.800 0.142 0.000 1.119 7 F CA -0.117 58.008 58.000 0.209 0.000 1.445 7 F CB 0.233 39.301 39.000 0.114 0.000 1.119 7 F HN 0.306 nan 8.300 nan 0.000 0.573 8 S N 0.530 116.384 115.700 0.255 0.000 2.548 8 S HA 0.217 4.687 4.470 0.001 0.000 0.277 8 S C 0.409 175.077 174.600 0.114 0.000 1.315 8 S CA -0.643 57.652 58.200 0.158 0.000 1.050 8 S CB 0.899 64.169 63.200 0.116 0.000 0.918 8 S HN 0.026 nan 8.310 nan 0.000 0.497 9 S N 1.822 117.577 115.700 0.092 0.000 2.579 9 S HA 0.675 5.145 4.470 0.001 0.000 0.275 9 S C 0.817 175.433 174.600 0.028 0.000 1.345 9 S CA 0.052 58.289 58.200 0.061 0.000 1.031 9 S CB 0.811 64.043 63.200 0.053 0.000 0.892 9 S HN 1.065 nan 8.310 nan 0.000 0.529 10 G N 0.838 109.641 108.800 0.004 0.000 2.323 10 G HA2 0.373 4.333 3.960 0.001 0.000 0.291 10 G HA3 0.373 4.333 3.960 0.001 0.000 0.291 10 G C -1.436 173.429 174.900 -0.057 0.000 1.278 10 G CA -0.803 44.282 45.100 -0.026 0.000 0.860 10 G HN 0.610 nan 8.290 nan 0.000 0.504 11 T N 0.914 115.419 114.554 -0.083 0.000 2.795 11 T HA 0.607 4.958 4.350 0.001 0.000 0.282 11 T C 0.021 174.611 174.700 -0.184 0.000 0.980 11 T CA -0.170 61.856 62.100 -0.124 0.000 1.012 11 T CB 1.194 69.999 68.868 -0.105 0.000 0.936 11 T HN 0.428 nan 8.240 nan 0.000 0.457 12 L N 3.188 124.225 121.223 -0.309 0.000 2.257 12 L HA 0.667 5.008 4.340 0.001 0.000 0.290 12 L C 0.448 176.991 176.870 -0.546 0.000 1.044 12 L CA -0.420 54.104 54.840 -0.526 0.000 0.810 12 L CB 0.501 41.982 42.059 -0.963 0.000 1.193 12 L HN 0.753 nan 8.230 nan 0.000 0.425 13 K N 2.075 122.328 120.400 -0.244 0.000 2.444 13 K HA 0.952 5.272 4.320 0.001 0.000 0.252 13 K C -0.482 176.187 176.600 0.115 0.000 0.993 13 K CA -0.337 55.920 56.287 -0.049 0.000 0.847 13 K CB 1.364 33.824 32.500 -0.066 0.000 1.340 13 K HN 0.545 nan 8.250 nan 0.000 0.446 14 R N 0.091 120.607 120.500 0.027 0.000 2.393 14 R HA 0.810 5.150 4.340 0.001 0.000 0.310 14 R C 0.092 176.260 176.300 -0.221 0.000 0.968 14 R CA -0.173 55.761 56.100 -0.277 0.000 0.867 14 R CB 0.130 29.989 30.300 -0.735 0.000 1.124 14 R HN 1.634 nan 8.270 nan 0.000 0.450 15 K N 1.045 121.338 120.400 -0.180 0.000 2.656 15 K HA 0.802 5.122 4.320 0.001 0.000 0.241 15 K C 0.514 177.073 176.600 -0.067 0.000 0.967 15 K CA 0.428 56.667 56.287 -0.081 0.000 0.946 15 K CB 0.132 32.651 32.500 0.033 0.000 1.164 15 K HN 2.651 nan 8.250 nan 0.000 0.459 16 A N 1.333 124.096 122.820 -0.096 0.000 5.699 16 A HA -0.184 4.136 4.320 0.001 0.000 0.280 16 A C 0.270 177.865 177.584 0.017 0.000 2.071 16 A CA 0.808 52.827 52.037 -0.030 0.000 0.714 16 A CB -1.362 17.642 19.000 0.007 0.000 1.162 16 A HN 1.066 nan 8.150 nan 0.000 0.363 17 N N 1.744 120.518 118.700 0.123 0.000 3.259 17 N HA 0.373 5.113 4.740 0.001 0.000 0.308 17 N C -0.745 174.927 175.510 0.270 0.000 1.334 17 N CA 1.095 54.307 53.050 0.270 0.000 1.202 17 N CB -0.060 38.521 38.487 0.157 0.000 1.485 17 N HN 0.646 nan 8.380 nan 0.000 0.549 18 T N 0.145 114.862 114.554 0.272 0.000 3.193 18 T HA 0.349 4.699 4.350 0.001 0.000 0.332 18 T C 0.211 175.072 174.700 0.269 0.000 1.208 18 T CA -0.518 61.737 62.100 0.258 0.000 1.080 18 T CB 1.671 70.654 68.868 0.192 0.000 1.180 18 T HN 0.033 nan 8.240 nan 0.000 0.469 19 I N 2.283 123.058 120.570 0.343 0.000 2.452 19 I HA 0.301 4.471 4.170 0.001 0.000 0.287 19 I C 0.377 176.627 176.117 0.221 0.000 1.079 19 I CA -0.083 61.422 61.300 0.342 0.000 1.387 19 I CB 0.398 38.604 38.000 0.344 0.000 1.404 19 I HN 0.587 nan 8.210 nan 0.000 0.522 20 C N 8.499 127.881 119.300 0.136 0.000 2.340 20 C HA 0.565 5.026 4.460 0.001 0.000 0.323 20 C C -0.530 174.410 174.990 -0.082 0.000 1.260 20 C CA -0.760 58.244 59.018 -0.023 0.000 1.464 20 C CB 0.595 28.291 27.740 -0.074 0.000 2.156 20 C HN 0.661 nan 8.230 nan 0.000 0.476 21 L N 6.060 127.220 121.223 -0.105 0.000 2.264 21 L HA 0.525 4.866 4.340 0.001 0.000 0.289 21 L C -0.028 176.764 176.870 -0.130 0.000 1.044 21 L CA 0.586 55.365 54.840 -0.102 0.000 0.807 21 L CB 1.069 43.098 42.059 -0.050 0.000 1.192 21 L HN 0.710 nan 8.230 nan 0.000 0.425 22 E N 3.931 124.062 120.200 -0.116 0.000 2.035 22 E HA 0.308 4.658 4.350 0.001 0.000 0.271 22 E C -0.194 176.367 176.600 -0.065 0.000 0.953 22 E CA -0.384 55.955 56.400 -0.101 0.000 0.777 22 E CB 0.556 30.200 29.700 -0.094 0.000 1.104 22 E HN 0.730 nan 8.360 nan 0.000 0.408 23 T N -0.605 113.919 114.554 -0.049 0.000 2.884 23 T HA 0.149 4.499 4.350 0.001 0.000 0.277 23 T C 1.172 175.861 174.700 -0.018 0.000 0.976 23 T CA -0.689 61.398 62.100 -0.022 0.000 0.956 23 T CB 1.507 70.374 68.868 -0.002 0.000 1.113 23 T HN 0.341 nan 8.240 nan 0.000 0.554 24 E N 0.318 120.515 120.200 -0.006 0.000 2.077 24 E HA -0.119 4.231 4.350 0.001 0.000 0.193 24 E C 2.310 178.908 176.600 -0.003 0.000 0.989 24 E CA 1.693 58.091 56.400 -0.004 0.000 0.800 24 E CB -0.592 29.110 29.700 0.002 0.000 0.746 24 E HN 0.669 nan 8.360 nan 0.000 0.452 25 S N -1.659 114.042 115.700 0.002 0.000 2.351 25 S HA -0.012 4.458 4.470 0.001 0.000 0.220 25 S C 1.180 175.778 174.600 -0.003 0.000 1.035 25 S CA 1.797 59.999 58.200 0.004 0.000 1.031 25 S CB -0.338 62.868 63.200 0.011 0.000 0.928 25 S HN 0.501 nan 8.310 nan 0.000 0.433 26 G N 0.246 109.038 108.800 -0.014 0.000 2.570 26 G HA2 0.325 4.285 3.960 0.001 0.000 0.072 26 G HA3 0.325 4.285 3.960 0.001 0.000 0.072 26 G C -1.271 173.591 174.900 -0.062 0.000 1.030 26 G CA -0.776 44.307 45.100 -0.028 0.000 1.277 26 G HN 0.425 nan 8.290 nan 0.000 0.559 27 R N 0.241 120.688 120.500 -0.088 0.000 2.740 27 R HA 0.687 5.027 4.340 0.001 0.000 0.282 27 R C -0.934 175.274 176.300 -0.153 0.000 0.969 27 R CA -0.736 55.249 56.100 -0.191 0.000 0.918 27 R CB 2.391 32.474 30.300 -0.363 0.000 1.175 27 R HN 0.301 nan 8.270 nan 0.000 0.464 28 K N 2.993 123.290 120.400 -0.172 0.000 2.575 28 K HA 0.234 4.554 4.320 0.001 0.000 0.236 28 K C -1.321 175.234 176.600 -0.075 0.000 0.976 28 K CA -0.462 55.789 56.287 -0.060 0.000 0.985 28 K CB 0.716 33.221 32.500 0.009 0.000 1.198 28 K HN 0.463 nan 8.250 nan 0.000 0.464 29 Y N 2.902 123.232 120.300 0.050 0.000 2.425 29 Y HA 0.189 4.740 4.550 0.001 0.000 0.331 29 Y C 0.336 176.276 175.900 0.067 0.000 1.157 29 Y CA -0.228 57.906 58.100 0.055 0.000 1.372 29 Y CB 0.608 39.096 38.460 0.047 0.000 1.253 29 Y HN 0.452 nan 8.280 nan 0.000 0.536 30 I N 6.457 127.174 120.570 0.244 0.000 2.512 30 I HA 0.495 4.666 4.170 0.001 0.000 0.287 30 I C -2.845 173.375 176.117 0.173 0.000 1.069 30 I CA -3.374 58.033 61.300 0.179 0.000 1.056 30 I CB 1.904 39.988 38.000 0.139 0.000 1.229 30 I HN 0.249 nan 8.210 nan 0.000 0.429 31 P HA 0.145 nan 4.420 nan 0.000 0.278 31 P C 0.568 177.917 177.300 0.081 0.000 1.238 31 P CA -0.175 62.989 63.100 0.107 0.000 0.794 31 P CB 1.450 33.192 31.700 0.070 0.000 0.955 32 V N -0.829 119.125 119.914 0.067 0.000 3.650 32 V HA 0.065 4.185 4.120 0.001 0.000 0.271 32 V C 1.756 177.830 176.094 -0.032 0.000 1.281 32 V CA 0.700 63.000 62.300 0.000 0.000 1.120 32 V CB -0.810 30.975 31.823 -0.064 0.000 0.856 32 V HN 0.253 nan 8.190 nan 0.000 0.443 33 E N 1.906 122.101 120.200 -0.008 0.000 2.160 33 E HA -0.190 4.160 4.350 0.001 0.000 0.195 33 E C 1.398 177.984 176.600 -0.024 0.000 0.991 33 E CA 1.681 58.069 56.400 -0.021 0.000 0.810 33 E CB -0.117 29.580 29.700 -0.005 0.000 0.742 33 E HN 0.720 nan 8.360 nan 0.000 0.466 34 N N -0.709 117.984 118.700 -0.010 0.000 2.184 34 N HA 0.033 4.774 4.740 0.001 0.000 0.206 34 N C -0.809 174.697 175.510 -0.008 0.000 1.151 34 N CA -0.002 53.044 53.050 -0.007 0.000 0.878 34 N CB 0.935 39.426 38.487 0.007 0.000 1.014 34 N HN -0.189 nan 8.380 nan 0.000 0.512 35 V N 2.845 122.748 119.914 -0.018 0.000 2.530 35 V HA 0.093 4.213 4.120 0.001 0.000 0.282 35 V C 1.502 177.574 176.094 -0.036 0.000 1.048 35 V CA -0.055 62.233 62.300 -0.020 0.000 0.997 35 V CB 1.282 33.090 31.823 -0.025 0.000 0.987 35 V HN 0.311 nan 8.190 nan 0.000 0.477 36 M N 2.798 122.386 119.600 -0.020 0.000 2.447 36 M HA 0.309 4.789 4.480 0.001 0.000 0.266 36 M C 0.150 176.431 176.300 -0.032 0.000 1.120 36 M CA 0.763 56.058 55.300 -0.008 0.000 1.166 36 M CB 0.559 33.172 32.600 0.022 0.000 1.349 36 M HN 0.677 nan 8.290 nan 0.000 0.463 37 D N 0.475 120.842 120.400 -0.054 0.000 2.623 37 D HA 0.389 5.029 4.640 0.001 0.000 0.241 37 D C -1.528 174.687 176.300 -0.143 0.000 1.241 37 D CA -0.570 53.364 54.000 -0.110 0.000 0.788 37 D CB 1.712 42.498 40.800 -0.024 0.000 1.413 37 D HN 0.317 nan 8.370 nan 0.000 0.429 38 I N 0.064 120.510 120.570 -0.207 0.000 2.441 38 I HA 0.335 4.505 4.170 0.001 0.000 0.295 38 I C -0.100 175.875 176.117 -0.236 0.000 0.994 38 I CA -0.809 60.367 61.300 -0.208 0.000 1.144 38 I CB 1.903 39.810 38.000 -0.155 0.000 1.314 38 I HN 0.069 nan 8.210 nan 0.000 0.445 39 K N 5.274 125.518 120.400 -0.260 0.000 2.450 39 K HA 0.551 4.871 4.320 0.001 0.000 0.257 39 K C -1.265 175.134 176.600 -0.334 0.000 0.953 39 K CA -0.642 55.507 56.287 -0.230 0.000 0.844 39 K CB 2.515 34.893 32.500 -0.203 0.000 1.103 39 K HN 0.274 nan 8.250 nan 0.000 0.429 40 V N 4.608 124.313 119.914 -0.348 0.000 2.394 40 V HA 0.250 4.371 4.120 0.001 0.000 0.282 40 V C 0.011 175.962 176.094 -0.238 0.000 1.031 40 V CA -0.228 61.947 62.300 -0.208 0.000 0.881 40 V CB 0.640 32.426 31.823 -0.061 0.000 0.982 40 V HN 0.726 nan 8.190 nan 0.000 0.451 41 F N 2.294 122.327 119.950 0.137 0.000 2.712 41 F HA 0.443 4.971 4.527 0.001 0.000 0.297 41 F C 1.559 177.491 175.800 0.221 0.000 1.114 41 F CA 0.364 58.497 58.000 0.221 0.000 1.305 41 F CB 0.255 39.377 39.000 0.202 0.000 1.086 41 F HN 0.615 nan 8.300 nan 0.000 0.599 42 G N -0.503 108.486 108.800 0.315 0.000 2.795 42 G HA2 0.430 4.390 3.960 0.001 0.000 0.267 42 G HA3 0.430 4.390 3.960 0.001 0.000 0.267 42 G C -0.790 174.213 174.900 0.171 0.000 1.362 42 G CA -0.433 44.807 45.100 0.234 0.000 1.048 42 G HN -0.168 nan 8.290 nan 0.000 0.547 43 E N 0.760 121.032 120.200 0.120 0.000 2.089 43 E HA 0.368 4.718 4.350 0.001 0.000 0.284 43 E C 0.052 176.684 176.600 0.053 0.000 1.023 43 E CA -0.359 56.089 56.400 0.080 0.000 0.819 43 E CB 1.225 30.957 29.700 0.054 0.000 1.076 43 E HN 0.453 nan 8.360 nan 0.000 0.396 44 V N -0.207 119.736 119.914 0.048 0.000 2.715 44 V HA 0.581 4.701 4.120 0.001 0.000 0.310 44 V C -0.238 175.835 176.094 -0.034 0.000 1.054 44 V CA -1.109 61.196 62.300 0.008 0.000 0.928 44 V CB 2.283 34.125 31.823 0.031 0.000 1.007 44 V HN 0.209 nan 8.190 nan 0.000 0.437 45 D N 3.512 123.870 120.400 -0.070 0.000 2.163 45 D HA 0.820 5.460 4.640 0.001 0.000 0.248 45 D C -0.449 175.760 176.300 -0.152 0.000 1.035 45 D CA 0.061 54.006 54.000 -0.091 0.000 0.872 45 D CB 1.855 42.607 40.800 -0.081 0.000 1.183 45 D HN 0.822 nan 8.370 nan 0.000 0.445 46 L N -0.513 120.626 121.223 -0.141 0.000 2.540 46 L HA 0.655 4.995 4.340 0.001 0.000 0.256 46 L C -0.851 175.971 176.870 -0.080 0.000 1.001 46 L CA -1.143 53.582 54.840 -0.192 0.000 0.843 46 L CB 1.268 43.197 42.059 -0.216 0.000 1.436 46 L HN 0.213 nan 8.230 nan 0.000 0.410 47 N N -0.779 117.906 118.700 -0.025 0.000 2.619 47 N HA 0.417 5.158 4.740 0.001 0.000 0.294 47 N C 0.199 175.741 175.510 0.054 0.000 1.279 47 N CA -0.909 52.147 53.050 0.009 0.000 0.867 47 N CB 0.873 39.364 38.487 0.006 0.000 1.329 47 N HN 0.815 nan 8.380 nan 0.000 0.557 48 K N -0.122 120.294 120.400 0.026 0.000 2.097 48 K HA -0.053 4.267 4.320 0.001 0.000 0.205 48 K C 1.679 178.304 176.600 0.043 0.000 1.050 48 K CA 0.850 57.148 56.287 0.017 0.000 0.938 48 K CB -0.047 32.463 32.500 0.015 0.000 0.718 48 K HN 0.560 nan 8.250 nan 0.000 0.442 49 R N -0.265 120.272 120.500 0.061 0.000 2.105 49 R HA -0.173 4.168 4.340 0.001 0.000 0.239 49 R C 2.186 178.554 176.300 0.114 0.000 1.135 49 R CA 1.594 57.735 56.100 0.069 0.000 0.967 49 R CB -0.344 29.985 30.300 0.047 0.000 0.861 49 R HN 0.236 nan 8.270 nan 0.000 0.442 50 F N 0.775 120.718 119.950 -0.013 0.000 2.171 50 F HA -0.121 4.406 4.527 0.000 0.000 0.300 50 F C 1.601 177.428 175.800 0.044 0.000 1.090 50 F CA 1.340 59.354 58.000 0.024 0.000 1.293 50 F CB -0.056 38.936 39.000 -0.014 0.000 1.013 50 F HN -0.029 nan 8.300 nan 0.000 0.486 51 L N -0.228 120.944 121.223 -0.086 0.000 2.109 51 L HA -0.129 4.212 4.340 0.001 0.000 0.207 51 L C 2.294 179.103 176.870 -0.101 0.000 1.086 51 L CA 1.204 55.847 54.840 -0.328 0.000 0.760 51 L CB -0.751 40.977 42.059 -0.552 0.000 0.910 51 L HN 0.108 nan 8.230 nan 0.000 0.437 52 E N -0.206 119.998 120.200 0.006 0.000 2.118 52 E HA -0.263 4.087 4.350 0.001 0.000 0.195 52 E C 1.939 178.581 176.600 0.070 0.000 0.992 52 E CA 1.403 57.843 56.400 0.067 0.000 0.804 52 E CB -0.105 29.639 29.700 0.074 0.000 0.741 52 E HN 0.324 nan 8.360 nan 0.000 0.458 53 F N 1.164 121.030 119.950 -0.141 0.000 2.060 53 F HA -0.150 4.378 4.527 0.001 0.000 0.295 53 F C 1.892 177.570 175.800 -0.203 0.000 1.120 53 F CA 1.322 59.219 58.000 -0.173 0.000 1.205 53 F CB -0.434 38.430 39.000 -0.226 0.000 0.986 53 F HN -0.092 nan 8.300 nan 0.000 0.470 54 L N -0.525 120.467 121.223 -0.385 0.000 2.042 54 L HA -0.275 4.066 4.340 0.001 0.000 0.210 54 L C 2.767 179.519 176.870 -0.196 0.000 1.076 54 L CA 1.708 56.316 54.840 -0.386 0.000 0.749 54 L CB -1.262 40.613 42.059 -0.307 0.000 0.893 54 L HN 0.292 nan 8.230 nan 0.000 0.432 55 S N -0.046 115.643 115.700 -0.018 0.000 2.370 55 S HA -0.254 4.216 4.470 0.001 0.000 0.226 55 S C 2.043 176.608 174.600 -0.058 0.000 1.033 55 S CA 1.755 59.969 58.200 0.023 0.000 1.011 55 S CB -0.241 63.039 63.200 0.132 0.000 0.852 55 S HN 0.627 nan 8.310 nan 0.000 0.457 56 Q N -0.474 119.266 119.800 -0.099 0.000 2.230 56 Q HA 0.020 4.360 4.340 0.001 0.000 0.202 56 Q C 0.995 176.863 176.000 -0.220 0.000 0.963 56 Q CA 0.790 56.522 55.803 -0.118 0.000 0.866 56 Q CB -0.315 28.391 28.738 -0.053 0.000 0.931 56 Q HN 0.332 nan 8.270 nan 0.000 0.452 57 K N 1.179 121.367 120.400 -0.352 0.000 2.551 57 K HA 0.120 4.440 4.320 0.001 0.000 0.204 57 K C -0.315 176.117 176.600 -0.279 0.000 1.033 57 K CA -0.107 55.960 56.287 -0.367 0.000 1.187 57 K CB 0.131 32.302 32.500 -0.548 0.000 0.900 57 K HN 0.224 nan 8.250 nan 0.000 0.499 58 R N 0.327 120.697 120.500 -0.217 0.000 3.405 58 R HA -0.166 4.174 4.340 0.001 0.000 0.258 58 R C -0.480 175.806 176.300 -0.023 0.000 1.030 58 R CA 0.556 56.604 56.100 -0.087 0.000 0.691 58 R CB -2.113 27.948 30.300 -0.398 0.000 1.093 58 R HN 0.248 nan 8.270 nan 0.000 0.448 59 I N 0.534 121.010 120.570 -0.156 0.000 2.420 59 I HA 0.318 4.488 4.170 0.001 0.000 0.282 59 I C -2.072 173.886 176.117 -0.264 0.000 1.019 59 I CA -2.536 58.648 61.300 -0.194 0.000 1.130 59 I CB 1.811 39.690 38.000 -0.202 0.000 1.262 59 I HN -0.143 nan 8.210 nan 0.000 0.454 60 P HA 0.267 nan 4.420 nan 0.000 0.272 60 P C -0.739 176.332 177.300 -0.382 0.000 1.240 60 P CA -0.225 62.615 63.100 -0.435 0.000 0.791 60 P CB 1.235 32.607 31.700 -0.547 0.000 0.978 61 I N 0.802 121.171 120.570 -0.335 0.000 2.533 61 I HA 0.335 4.505 4.170 0.001 0.000 0.290 61 I C -0.863 174.904 176.117 -0.584 0.000 1.056 61 I CA -0.722 60.301 61.300 -0.461 0.000 1.057 61 I CB 1.093 38.921 38.000 -0.287 0.000 1.240 61 I HN 0.307 nan 8.210 nan 0.000 0.423 62 H N 7.032 125.911 119.070 -0.318 0.000 2.457 62 H HA 0.420 4.977 4.556 0.000 0.000 0.335 62 H C -1.395 173.675 175.328 -0.430 0.000 1.115 62 H CA -0.397 55.538 56.048 -0.189 0.000 1.219 62 H CB 1.413 31.184 29.762 0.015 0.000 1.471 62 H HN 0.366 nan 8.280 nan 0.000 0.491 63 F N 2.156 122.104 119.950 -0.003 0.000 2.469 63 F HA 0.394 4.921 4.527 0.000 0.000 0.332 63 F C -0.256 175.377 175.800 -0.278 0.000 1.103 63 F CA -0.608 57.343 58.000 -0.082 0.000 0.979 63 F CB 1.127 40.078 39.000 -0.081 0.000 1.137 63 F HN 0.326 nan 8.300 nan 0.000 0.463 64 F N 1.518 121.532 119.950 0.107 0.000 2.546 64 F HA 0.405 4.932 4.527 0.001 0.000 0.320 64 F C 0.109 176.038 175.800 0.215 0.000 1.076 64 F CA -1.173 56.933 58.000 0.178 0.000 0.928 64 F CB 1.484 40.607 39.000 0.206 0.000 1.189 64 F HN 0.472 nan 8.300 nan 0.000 0.465 65 N N 0.791 119.730 118.700 0.399 0.000 2.379 65 N HA 0.249 4.989 4.740 0.001 0.000 0.260 65 N C 0.936 176.622 175.510 0.293 0.000 1.254 65 N CA -0.699 52.522 53.050 0.286 0.000 0.958 65 N CB 0.417 39.037 38.487 0.222 0.000 1.208 65 N HN 0.661 nan 8.380 nan 0.000 0.532 66 R N -0.213 120.409 120.500 0.203 0.000 2.159 66 R HA -0.253 4.087 4.340 0.001 0.000 0.249 66 R C 0.927 177.301 176.300 0.124 0.000 1.136 66 R CA 2.217 58.411 56.100 0.156 0.000 0.951 66 R CB -0.291 30.073 30.300 0.106 0.000 0.876 66 R HN 0.748 nan 8.270 nan 0.000 0.440 67 E N -1.655 118.603 120.200 0.096 0.000 2.511 67 E HA 0.084 4.435 4.350 0.001 0.000 0.196 67 E C 0.934 177.487 176.600 -0.078 0.000 1.066 67 E CA 0.734 57.123 56.400 -0.018 0.000 0.871 67 E CB 0.532 30.193 29.700 -0.064 0.000 0.863 67 E HN 0.685 nan 8.360 nan 0.000 0.520 68 G N -0.415 108.466 108.800 0.135 0.000 2.195 68 G HA2 -0.303 3.657 3.960 0.001 0.000 0.246 68 G HA3 -0.303 3.657 3.960 0.001 0.000 0.246 68 G C -0.223 174.990 174.900 0.522 0.000 0.984 68 G CA -0.150 45.130 45.100 0.299 0.000 0.633 68 G HN 0.198 nan 8.290 nan 0.000 0.525 69 Y N 0.126 120.677 120.300 0.418 0.000 2.497 69 Y HA 0.432 4.983 4.550 0.001 0.000 0.334 69 Y C 0.856 177.014 175.900 0.430 0.000 1.199 69 Y CA -0.684 57.647 58.100 0.385 0.000 1.425 69 Y CB 0.124 38.714 38.460 0.217 0.000 1.291 69 Y HN 0.296 nan 8.280 nan 0.000 0.562 70 Y N 2.341 122.859 120.300 0.362 0.000 2.377 70 Y HA 0.320 4.870 4.550 0.000 0.000 0.330 70 Y C 0.427 176.281 175.900 -0.077 0.000 1.108 70 Y CA -0.270 57.714 58.100 -0.193 0.000 1.308 70 Y CB 0.905 39.183 38.460 -0.304 0.000 1.216 70 Y HN 0.511 nan 8.280 nan 0.000 0.518 71 V N 4.810 124.315 119.914 -0.681 0.000 3.379 71 V HA 0.489 4.609 4.120 0.001 0.000 0.249 71 V C 0.664 176.365 176.094 -0.655 0.000 1.184 71 V CA 1.083 63.099 62.300 -0.472 0.000 1.106 71 V CB 0.099 31.813 31.823 -0.183 0.000 0.826 71 V HN 1.124 nan 8.190 nan 0.000 0.465 72 G N -1.176 107.021 108.800 -1.005 0.000 2.321 72 G HA2 0.400 4.360 3.960 0.001 0.000 0.298 72 G HA3 0.400 4.360 3.960 0.001 0.000 0.298 72 G C -1.087 173.787 174.900 -0.044 0.000 1.385 72 G CA -0.028 44.768 45.100 -0.508 0.000 0.856 72 G HN -0.039 nan 8.290 nan 0.000 0.584 73 T N 0.218 114.932 114.554 0.266 0.000 2.893 73 T HA 0.535 4.885 4.350 0.001 0.000 0.293 73 T C -1.273 173.669 174.700 0.402 0.000 1.027 73 T CA -0.338 62.021 62.100 0.433 0.000 0.988 73 T CB 1.744 70.977 68.868 0.607 0.000 1.043 73 T HN 0.762 nan 8.240 nan 0.000 0.461 74 F N 3.989 124.078 119.950 0.232 0.000 2.404 74 F HA 0.493 5.021 4.527 0.001 0.000 0.359 74 F C -0.989 174.871 175.800 0.100 0.000 1.134 74 F CA -1.081 57.025 58.000 0.177 0.000 1.160 74 F CB 0.068 39.168 39.000 0.167 0.000 1.186 74 F HN 0.528 nan 8.300 nan 0.000 0.526 75 Y N 8.658 128.606 120.300 -0.586 0.000 2.353 75 Y HA 0.465 5.015 4.550 0.001 0.000 0.340 75 Y C -2.229 173.135 175.900 -0.893 0.000 0.972 75 Y CA -2.947 54.810 58.100 -0.572 0.000 1.157 75 Y CB 0.577 38.941 38.460 -0.161 0.000 1.157 75 Y HN 0.530 nan 8.280 nan 0.000 0.495 76 P HA 0.116 nan 4.420 nan 0.000 0.272 76 P C -0.684 176.443 177.300 -0.288 0.000 1.240 76 P CA -0.489 62.201 63.100 -0.684 0.000 0.791 76 P CB 0.560 31.976 31.700 -0.474 0.000 0.978 77 R N 1.856 122.315 120.500 -0.069 0.000 2.619 77 R HA -0.040 4.300 4.340 0.001 0.000 0.268 77 R C 0.184 176.583 176.300 0.165 0.000 0.990 77 R CA 0.278 56.414 56.100 0.060 0.000 1.092 77 R CB 0.168 30.509 30.300 0.067 0.000 0.935 77 R HN 0.448 nan 8.270 nan 0.000 0.415 78 E N 4.423 124.702 120.200 0.130 0.000 2.392 78 E HA -0.119 4.231 4.350 0.001 0.000 0.264 78 E C 0.154 176.735 176.600 -0.031 0.000 1.024 78 E CA 0.292 56.700 56.400 0.012 0.000 0.903 78 E CB 0.295 29.958 29.700 -0.062 0.000 0.963 78 E HN 0.715 nan 8.360 nan 0.000 0.432 79 Y N 0.438 120.588 120.300 -0.251 0.000 2.481 79 Y HA 0.320 4.870 4.550 0.001 0.000 0.258 79 Y C 0.425 176.193 175.900 -0.220 0.000 1.103 79 Y CA -0.339 57.642 58.100 -0.198 0.000 1.287 79 Y CB 0.392 38.733 38.460 -0.198 0.000 1.108 79 Y HN 0.189 nan 8.280 nan 0.000 0.529 80 L N 3.614 124.298 121.223 -0.898 0.000 2.262 80 L HA 0.401 4.742 4.340 0.001 0.000 0.288 80 L C -0.955 175.672 176.870 -0.405 0.000 1.035 80 L CA -0.349 54.020 54.840 -0.785 0.000 0.820 80 L CB 0.570 41.842 42.059 -1.311 0.000 1.204 80 L HN 0.236 nan 8.230 nan 0.000 0.424 81 N N 2.182 120.836 118.700 -0.077 0.000 2.352 81 N HA 0.340 5.081 4.740 0.001 0.000 0.291 81 N C -1.278 174.342 175.510 0.182 0.000 1.040 81 N CA -0.340 52.750 53.050 0.065 0.000 0.864 81 N CB 2.478 40.977 38.487 0.020 0.000 1.440 81 N HN 0.381 nan 8.380 nan 0.000 0.483 82 S N 0.396 116.211 115.700 0.190 0.000 2.736 82 S HA 0.455 4.925 4.470 0.001 0.000 0.285 82 S C 1.027 175.691 174.600 0.107 0.000 1.163 82 S CA -0.511 57.759 58.200 0.117 0.000 1.025 82 S CB 0.782 63.989 63.200 0.013 0.000 1.030 82 S HN 0.625 nan 8.310 nan 0.000 0.486 83 G N 3.110 111.970 108.800 0.101 0.000 2.440 83 G HA2 -0.126 3.834 3.960 0.001 0.000 0.218 83 G HA3 -0.126 3.834 3.960 0.001 0.000 0.218 83 G C 1.000 175.975 174.900 0.125 0.000 1.154 83 G CA 0.835 45.994 45.100 0.099 0.000 0.767 83 G HN 0.703 nan 8.290 nan 0.000 0.552 84 F N 0.604 120.552 119.950 -0.004 0.000 2.113 84 F HA 0.098 4.626 4.527 0.001 0.000 0.297 84 F C 2.347 178.150 175.800 0.004 0.000 1.103 84 F CA 1.168 59.165 58.000 -0.005 0.000 1.248 84 F CB -0.228 38.756 39.000 -0.027 0.000 0.999 84 F HN 0.116 nan 8.300 nan 0.000 0.475 85 L N 0.266 121.588 121.223 0.165 0.000 1.970 85 L HA -0.239 4.102 4.340 0.001 0.000 0.212 85 L C 2.302 179.187 176.870 0.024 0.000 1.071 85 L CA 1.661 56.544 54.840 0.072 0.000 0.751 85 L CB -0.861 41.244 42.059 0.077 0.000 0.889 85 L HN 0.101 nan 8.230 nan 0.000 0.432 86 I N -0.434 120.168 120.570 0.054 0.000 2.145 86 I HA -0.328 3.842 4.170 0.001 0.000 0.244 86 I C 2.597 178.726 176.117 0.020 0.000 1.075 86 I CA 1.728 63.058 61.300 0.051 0.000 1.332 86 I CB -1.419 36.615 38.000 0.056 0.000 1.033 86 I HN 0.409 nan 8.210 nan 0.000 0.410 87 L N 1.101 122.306 121.223 -0.029 0.000 2.013 87 L HA -0.228 4.113 4.340 0.001 0.000 0.212 87 L C 2.453 179.277 176.870 -0.077 0.000 1.073 87 L CA 2.019 56.817 54.840 -0.071 0.000 0.753 87 L CB -0.648 41.323 42.059 -0.147 0.000 0.890 87 L HN 0.060 nan 8.230 nan 0.000 0.432 88 K N -0.434 119.876 120.400 -0.151 0.000 2.057 88 K HA -0.186 4.134 4.320 0.001 0.000 0.206 88 K C 2.106 178.806 176.600 0.165 0.000 1.050 88 K CA 1.632 57.896 56.287 -0.038 0.000 0.935 88 K CB -0.587 31.820 32.500 -0.155 0.000 0.715 88 K HN 0.577 nan 8.250 nan 0.000 0.439 89 Q N 0.283 120.154 119.800 0.118 0.000 2.077 89 Q HA -0.175 4.166 4.340 0.001 0.000 0.206 89 Q C 1.896 178.074 176.000 0.298 0.000 0.989 89 Q CA 1.988 57.934 55.803 0.239 0.000 0.853 89 Q CB -0.083 28.761 28.738 0.177 0.000 0.907 89 Q HN 0.308 nan 8.270 nan 0.000 0.418 90 A N 0.740 123.668 122.820 0.179 0.000 1.873 90 A HA -0.228 4.092 4.320 0.001 0.000 0.215 90 A C 1.878 179.594 177.584 0.220 0.000 1.186 90 A CA 1.586 53.722 52.037 0.164 0.000 0.616 90 A CB -0.710 18.347 19.000 0.095 0.000 0.823 90 A HN 0.636 nan 8.150 nan 0.000 0.442 91 E N -1.059 119.247 120.200 0.176 0.000 2.204 91 E HA -0.251 4.100 4.350 0.001 0.000 0.195 91 E C 1.431 178.110 176.600 0.131 0.000 0.990 91 E CA 1.257 57.724 56.400 0.112 0.000 0.821 91 E CB -0.173 29.538 29.700 0.019 0.000 0.750 91 E HN 0.773 nan 8.360 nan 0.000 0.477 92 H N -1.801 117.387 119.070 0.198 0.000 2.548 92 H HA 0.033 4.590 4.556 0.001 0.000 0.268 92 H C 0.946 176.524 175.328 0.416 0.000 0.975 92 H CA 1.010 57.199 56.048 0.234 0.000 1.195 92 H CB 0.088 29.942 29.762 0.154 0.000 1.397 92 H HN 0.266 nan 8.280 nan 0.000 0.572 93 Y N 0.757 121.317 120.300 0.433 0.000 2.269 93 Y HA -0.037 4.513 4.550 0.000 0.000 0.294 93 Y C 2.031 178.007 175.900 0.127 0.000 1.120 93 Y CA 1.079 59.327 58.100 0.248 0.000 1.159 93 Y CB 0.133 38.608 38.460 0.025 0.000 1.024 93 Y HN 0.231 nan 8.280 nan 0.000 0.532 94 I N -1.601 119.123 120.570 0.257 0.000 3.059 94 I HA 0.038 4.208 4.170 0.001 0.000 0.270 94 I C 0.229 176.369 176.117 0.039 0.000 1.238 94 I CA 0.503 61.891 61.300 0.146 0.000 1.478 94 I CB -0.463 37.631 38.000 0.157 0.000 1.097 94 I HN 0.045 nan 8.210 nan 0.000 0.455 95 N N 2.443 121.156 118.700 0.020 0.000 2.401 95 N HA -0.023 4.718 4.740 0.001 0.000 0.255 95 N C 1.099 176.590 175.510 -0.033 0.000 1.110 95 N CA -0.086 52.950 53.050 -0.024 0.000 0.949 95 N CB 0.565 39.010 38.487 -0.071 0.000 1.110 95 N HN 0.247 nan 8.380 nan 0.000 0.490 96 Q N 2.327 122.102 119.800 -0.042 0.000 2.119 96 Q HA -0.181 4.159 4.340 0.001 0.000 0.201 96 Q C 0.473 176.452 176.000 -0.034 0.000 0.972 96 Q CA 1.627 57.396 55.803 -0.057 0.000 0.847 96 Q CB 0.285 28.993 28.738 -0.050 0.000 0.903 96 Q HN 0.679 nan 8.270 nan 0.000 0.433 97 E N 0.716 120.903 120.200 -0.022 0.000 2.031 97 E HA -0.152 4.198 4.350 0.001 0.000 0.193 97 E C 2.036 178.645 176.600 0.015 0.000 0.994 97 E CA 1.458 57.854 56.400 -0.006 0.000 0.800 97 E CB -0.056 29.639 29.700 -0.008 0.000 0.752 97 E HN 0.251 nan 8.360 nan 0.000 0.447 98 K N 0.330 120.736 120.400 0.010 0.000 2.152 98 K HA -0.145 4.175 4.320 0.001 0.000 0.206 98 K C 2.279 178.954 176.600 0.125 0.000 1.048 98 K CA 1.068 57.395 56.287 0.067 0.000 0.933 98 K CB -0.104 32.360 32.500 -0.060 0.000 0.721 98 K HN 0.010 nan 8.250 nan 0.000 0.447 99 R N 0.696 121.249 120.500 0.088 0.000 2.062 99 R HA -0.104 4.236 4.340 0.001 0.000 0.229 99 R C 2.326 178.662 176.300 0.061 0.000 1.128 99 R CA 1.246 57.419 56.100 0.121 0.000 0.960 99 R CB -0.140 30.154 30.300 -0.010 0.000 0.855 99 R HN 0.026 nan 8.270 nan 0.000 0.432 100 M N 0.924 120.532 119.600 0.014 0.000 2.106 100 M HA -0.163 4.317 4.480 0.001 0.000 0.259 100 M C 1.924 178.222 176.300 -0.004 0.000 1.068 100 M CA 1.414 56.711 55.300 -0.004 0.000 1.100 100 M CB -0.525 32.068 32.600 -0.011 0.000 1.351 100 M HN 0.293 nan 8.290 nan 0.000 0.404 101 L N -0.086 121.153 121.223 0.026 0.000 2.012 101 L HA -0.167 4.174 4.340 0.001 0.000 0.210 101 L C 2.118 178.967 176.870 -0.035 0.000 1.073 101 L CA 1.960 56.818 54.840 0.029 0.000 0.748 101 L CB -0.647 41.484 42.059 0.120 0.000 0.891 101 L HN 0.446 nan 8.230 nan 0.000 0.431 102 I N -0.863 119.691 120.570 -0.026 0.000 2.286 102 I HA -0.201 3.969 4.170 0.001 0.000 0.245 102 I C 2.585 178.633 176.117 -0.116 0.000 1.104 102 I CA 0.917 62.146 61.300 -0.117 0.000 1.397 102 I CB -0.751 37.092 38.000 -0.262 0.000 1.072 102 I HN 0.317 nan 8.210 nan 0.000 0.417 103 A N 1.012 123.813 122.820 -0.031 0.000 1.883 103 A HA -0.251 4.069 4.320 0.001 0.000 0.217 103 A C 2.443 179.949 177.584 -0.130 0.000 1.186 103 A CA 1.794 53.805 52.037 -0.043 0.000 0.624 103 A CB -0.670 18.318 19.000 -0.020 0.000 0.822 103 A HN 0.289 nan 8.150 nan 0.000 0.444 104 R N -0.847 119.575 120.500 -0.130 0.000 2.096 104 R HA -0.176 4.164 4.340 0.001 0.000 0.235 104 R C 2.248 178.403 176.300 -0.241 0.000 1.127 104 R CA 1.647 57.652 56.100 -0.158 0.000 0.968 104 R CB -0.169 30.066 30.300 -0.107 0.000 0.861 104 R HN 0.647 nan 8.270 nan 0.000 0.440 105 E N 0.716 120.725 120.200 -0.318 0.000 2.051 105 E HA -0.168 4.183 4.350 0.001 0.000 0.192 105 E C 1.693 178.043 176.600 -0.416 0.000 0.991 105 E CA 1.375 57.480 56.400 -0.492 0.000 0.799 105 E CB -0.138 28.982 29.700 -0.966 0.000 0.748 105 E HN 0.206 nan 8.360 nan 0.000 0.449 106 I N 0.207 120.583 120.570 -0.324 0.000 2.179 106 I HA -0.208 3.963 4.170 0.001 0.000 0.242 106 I C 2.357 178.285 176.117 -0.315 0.000 1.088 106 I CA 0.825 61.976 61.300 -0.249 0.000 1.357 106 I CB -0.941 36.983 38.000 -0.127 0.000 1.051 106 I HN 0.103 nan 8.210 nan 0.000 0.409 107 V N 0.208 119.902 119.914 -0.366 0.000 2.295 107 V HA -0.272 3.849 4.120 0.001 0.000 0.246 107 V C 2.727 178.324 176.094 -0.829 0.000 1.049 107 V CA 2.114 64.049 62.300 -0.608 0.000 1.024 107 V CB -0.542 30.966 31.823 -0.525 0.000 0.648 107 V HN 0.407 nan 8.190 nan 0.000 0.447 108 S N -0.697 114.700 115.700 -0.505 0.000 2.400 108 S HA -0.181 4.289 4.470 0.001 0.000 0.232 108 S C 2.057 176.497 174.600 -0.267 0.000 1.025 108 S CA 1.255 59.256 58.200 -0.332 0.000 0.993 108 S CB -0.195 62.880 63.200 -0.208 0.000 0.808 108 S HN 0.482 nan 8.310 nan 0.000 0.478 109 R N 0.278 120.600 120.500 -0.297 0.000 2.210 109 R HA 0.217 4.558 4.340 0.001 0.000 0.203 109 R C 2.483 178.635 176.300 -0.245 0.000 1.010 109 R CA 0.577 56.535 56.100 -0.238 0.000 1.008 109 R CB -0.996 29.154 30.300 -0.251 0.000 0.923 109 R HN 0.345 nan 8.270 nan 0.000 0.469 110 S N 0.423 115.927 115.700 -0.327 0.000 2.406 110 S HA -0.035 4.435 4.470 0.001 0.000 0.228 110 S C 1.412 175.926 174.600 -0.143 0.000 1.020 110 S CA 0.869 58.894 58.200 -0.292 0.000 0.965 110 S CB -0.049 62.939 63.200 -0.354 0.000 0.798 110 S HN 0.122 nan 8.310 nan 0.000 0.488 111 F N 1.725 121.584 119.950 -0.152 0.000 2.187 111 F HA 0.177 4.704 4.527 0.000 0.000 0.295 111 F C 2.500 178.243 175.800 -0.095 0.000 1.091 111 F CA 0.342 58.268 58.000 -0.123 0.000 1.308 111 F CB -1.408 37.551 39.000 -0.068 0.000 1.030 111 F HN 0.243 nan 8.300 nan 0.000 0.487 112 Q N 0.519 120.378 119.800 0.097 0.000 2.062 112 Q HA -0.240 4.101 4.340 0.001 0.000 0.209 112 Q C 1.818 177.829 176.000 0.018 0.000 0.996 112 Q CA 2.015 57.839 55.803 0.035 0.000 0.859 112 Q CB -0.119 28.605 28.738 -0.024 0.000 0.920 112 Q HN 0.319 nan 8.270 nan 0.000 0.415 113 N N -0.547 118.130 118.700 -0.038 0.000 2.396 113 N HA -0.071 4.669 4.740 0.001 0.000 0.180 113 N C 1.564 177.071 175.510 -0.006 0.000 1.028 113 N CA 0.880 53.906 53.050 -0.040 0.000 0.893 113 N CB -0.108 38.298 38.487 -0.134 0.000 0.967 113 N HN 0.325 nan 8.380 nan 0.000 0.440 114 M N 0.097 119.651 119.600 -0.078 0.000 2.081 114 M HA -0.084 4.397 4.480 0.001 0.000 0.261 114 M C 2.032 178.446 176.300 0.190 0.000 1.075 114 M CA 1.066 56.274 55.300 -0.153 0.000 1.133 114 M CB -0.203 32.206 32.600 -0.317 0.000 1.330 114 M HN -0.140 nan 8.290 nan 0.000 0.414 115 V N 0.949 120.944 119.914 0.136 0.000 2.250 115 V HA -0.354 3.766 4.120 0.001 0.000 0.250 115 V C 1.808 177.994 176.094 0.152 0.000 1.060 115 V CA 2.196 64.580 62.300 0.141 0.000 1.030 115 V CB -0.843 31.034 31.823 0.089 0.000 0.643 115 V HN 0.455 nan 8.190 nan 0.000 0.445 116 D N -0.914 119.564 120.400 0.131 0.000 2.144 116 D HA -0.178 4.462 4.640 0.001 0.000 0.199 116 D C 1.878 178.272 176.300 0.158 0.000 0.984 116 D CA 1.246 55.314 54.000 0.112 0.000 0.834 116 D CB -0.377 40.470 40.800 0.078 0.000 0.955 116 D HN 0.476 nan 8.370 nan 0.000 0.465 117 F N 1.285 121.290 119.950 0.093 0.000 2.126 117 F HA -0.168 4.360 4.527 0.001 0.000 0.299 117 F C 2.077 177.949 175.800 0.120 0.000 1.096 117 F CA 1.273 59.352 58.000 0.132 0.000 1.255 117 F CB -0.127 39.015 39.000 0.237 0.000 0.997 117 F HN -0.103 nan 8.300 nan 0.000 0.479 118 L N -0.029 121.364 121.223 0.285 0.000 2.240 118 L HA -0.073 4.267 4.340 0.001 0.000 0.211 118 L C 2.759 179.650 176.870 0.034 0.000 1.106 118 L CA 1.176 56.102 54.840 0.142 0.000 0.793 118 L CB -1.183 40.995 42.059 0.198 0.000 0.927 118 L HN 0.122 nan 8.230 nan 0.000 0.446 119 K N 0.996 121.421 120.400 0.042 0.000 2.103 119 K HA -0.097 4.223 4.320 0.001 0.000 0.204 119 K C 2.393 178.978 176.600 -0.026 0.000 1.052 119 K CA 1.678 57.972 56.287 0.012 0.000 0.945 119 K CB -1.089 31.426 32.500 0.025 0.000 0.722 119 K HN 0.385 nan 8.250 nan 0.000 0.443 120 K N 0.286 120.652 120.400 -0.057 0.000 2.148 120 K HA 0.043 4.363 4.320 0.001 0.000 0.204 120 K C 2.412 178.934 176.600 -0.129 0.000 1.050 120 K CA 1.593 57.824 56.287 -0.093 0.000 0.942 120 K CB -0.980 31.449 32.500 -0.118 0.000 0.724 120 K HN 0.681 nan 8.250 nan 0.000 0.446 121 R N -0.312 120.085 120.500 -0.170 0.000 2.356 121 R HA 0.479 4.819 4.340 0.001 0.000 0.234 121 R C 1.670 177.922 176.300 -0.081 0.000 0.929 121 R CA 1.568 57.573 56.100 -0.158 0.000 1.084 121 R CB -1.465 28.692 30.300 -0.238 0.000 1.105 121 R HN 1.314 nan 8.270 nan 0.000 0.515 122 K N -1.218 119.149 120.400 -0.055 0.000 3.160 122 K HA -0.108 4.212 4.320 0.001 0.000 0.280 122 K C 0.203 176.794 176.600 -0.015 0.000 1.154 122 K CA 1.310 57.580 56.287 -0.029 0.000 0.822 122 K CB -2.993 29.491 32.500 -0.028 0.000 1.239 122 K HN 0.719 nan 8.250 nan 0.000 0.489 123 V N 0.935 120.843 119.914 -0.009 0.000 2.277 123 V HA 0.637 4.758 4.120 0.001 0.000 0.269 123 V C 1.048 177.157 176.094 0.024 0.000 1.036 123 V CA -0.251 62.054 62.300 0.008 0.000 0.821 123 V CB 0.477 32.307 31.823 0.013 0.000 1.052 123 V HN 0.955 nan 8.190 nan 0.000 0.462 124 R N 3.107 123.618 120.500 0.019 0.000 2.488 124 R HA 0.571 4.912 4.340 0.001 0.000 0.317 124 R C 0.305 176.625 176.300 0.033 0.000 0.941 124 R CA 0.664 56.777 56.100 0.023 0.000 1.076 124 R CB -0.319 29.990 30.300 0.015 0.000 0.917 124 R HN 1.576 nan 8.270 nan 0.000 0.407 125 A N 3.168 126.014 122.820 0.043 0.000 2.541 125 A HA 0.565 4.885 4.320 0.001 0.000 0.285 125 A C 0.052 177.664 177.584 0.047 0.000 1.058 125 A CA 0.147 52.213 52.037 0.048 0.000 0.886 125 A CB 0.781 19.821 19.000 0.067 0.000 1.411 125 A HN 0.882 nan 8.150 nan 0.000 0.403 126 D N 0.649 121.066 120.400 0.027 0.000 4.195 126 D HA -0.250 4.390 4.640 0.001 0.000 0.198 126 D C 1.709 178.017 176.300 0.013 0.000 1.063 126 D CA 2.487 56.496 54.000 0.014 0.000 2.321 126 D CB -1.394 39.415 40.800 0.015 0.000 1.163 126 D HN 0.829 nan 8.370 nan 0.000 0.415 127 S N -0.177 115.543 115.700 0.033 0.000 2.392 127 S HA -0.185 4.285 4.470 0.001 0.000 0.232 127 S C 1.127 175.772 174.600 0.076 0.000 1.041 127 S CA 1.978 60.209 58.200 0.052 0.000 1.026 127 S CB -0.209 63.036 63.200 0.075 0.000 0.845 127 S HN 0.372 nan 8.310 nan 0.000 0.465 128 L N 1.336 122.604 121.223 0.075 0.000 2.843 128 L HA 0.560 4.900 4.340 0.001 0.000 0.234 128 L C 0.717 177.562 176.870 -0.043 0.000 1.264 128 L CA 0.078 54.977 54.840 0.098 0.000 1.052 128 L CB 0.201 42.280 42.059 0.033 0.000 1.372 128 L HN 0.130 nan 8.230 nan 0.000 0.466 129 T N -4.355 110.161 114.554 -0.063 0.000 2.985 129 T HA 0.125 4.475 4.350 0.001 0.000 0.254 129 T C 1.637 176.264 174.700 -0.122 0.000 1.021 129 T CA 0.088 62.140 62.100 -0.080 0.000 0.957 129 T CB 0.003 68.845 68.868 -0.043 0.000 1.047 129 T HN 0.434 nan 8.240 nan 0.000 0.511 130 R N -0.122 120.253 120.500 -0.208 0.000 2.081 130 R HA -0.075 4.265 4.340 0.001 0.000 0.235 130 R C 1.573 177.666 176.300 -0.346 0.000 1.131 130 R CA 1.513 57.421 56.100 -0.321 0.000 0.960 130 R CB -0.409 29.588 30.300 -0.506 0.000 0.856 130 R HN 0.507 nan 8.270 nan 0.000 0.436 131 Y N 0.494 120.688 120.300 -0.177 0.000 2.263 131 Y HA -0.085 4.465 4.550 0.000 0.000 0.292 131 Y C 2.817 178.591 175.900 -0.210 0.000 1.130 131 Y CA 1.749 59.714 58.100 -0.225 0.000 1.179 131 Y CB -0.722 37.513 38.460 -0.376 0.000 0.998 131 Y HN 0.172 nan 8.280 nan 0.000 0.532 132 K N 1.043 121.349 120.400 -0.158 0.000 2.211 132 K HA -0.155 4.166 4.320 0.001 0.000 0.204 132 K C 2.102 178.762 176.600 0.100 0.000 1.047 132 K CA 2.049 58.383 56.287 0.077 0.000 0.935 132 K CB -1.405 31.137 32.500 0.070 0.000 0.728 132 K HN 0.501 nan 8.250 nan 0.000 0.452 133 K N 0.314 120.722 120.400 0.013 0.000 2.044 133 K HA 0.110 4.430 4.320 0.001 0.000 0.204 133 K C 2.713 179.325 176.600 0.019 0.000 1.049 133 K CA 1.821 58.110 56.287 0.004 0.000 0.945 133 K CB -1.290 31.186 32.500 -0.040 0.000 0.724 133 K HN 0.679 nan 8.250 nan 0.000 0.440 134 K N 0.835 121.242 120.400 0.011 0.000 2.209 134 K HA 0.291 4.611 4.320 0.001 0.000 0.204 134 K C 2.570 179.222 176.600 0.087 0.000 1.048 134 K CA 1.700 58.009 56.287 0.037 0.000 0.940 134 K CB -1.104 31.419 32.500 0.038 0.000 0.729 134 K HN 0.713 nan 8.250 nan 0.000 0.451 135 A N 1.343 124.251 122.820 0.147 0.000 1.873 135 A HA -0.133 4.187 4.320 0.001 0.000 0.215 135 A C 2.217 179.852 177.584 0.085 0.000 1.186 135 A CA 1.606 53.742 52.037 0.164 0.000 0.616 135 A CB -0.253 18.947 19.000 0.334 0.000 0.823 135 A HN 0.679 nan 8.150 nan 0.000 0.442 136 E N -0.631 119.615 120.200 0.076 0.000 2.204 136 E HA -0.115 4.235 4.350 0.001 0.000 0.195 136 E C 1.963 178.578 176.600 0.024 0.000 0.990 136 E CA 1.201 57.624 56.400 0.039 0.000 0.821 136 E CB -0.102 29.617 29.700 0.033 0.000 0.750 136 E HN 0.789 nan 8.360 nan 0.000 0.477 137 E N 0.878 121.093 120.200 0.026 0.000 2.479 137 E HA 0.359 4.709 4.350 0.001 0.000 0.193 137 E C 0.709 177.318 176.600 0.016 0.000 1.049 137 E CA 0.467 56.876 56.400 0.016 0.000 0.870 137 E CB -0.013 29.693 29.700 0.010 0.000 0.944 137 E HN 0.304 nan 8.360 nan 0.000 0.492 138 A N -0.102 122.731 122.820 0.022 0.000 2.475 138 A HA 0.422 4.742 4.320 0.001 0.000 0.239 138 A C 1.464 179.052 177.584 0.006 0.000 1.087 138 A CA 0.656 52.703 52.037 0.017 0.000 0.779 138 A CB 0.747 19.758 19.000 0.020 0.000 1.036 138 A HN 0.397 nan 8.150 nan 0.000 0.506 139 S N -0.800 114.901 115.700 0.002 0.000 2.818 139 S HA 0.117 4.587 4.470 0.001 0.000 0.251 139 S C 0.483 175.077 174.600 -0.010 0.000 1.083 139 S CA 0.492 58.690 58.200 -0.003 0.000 0.871 139 S CB -0.322 62.877 63.200 -0.002 0.000 0.831 139 S HN 1.014 nan 8.310 nan 0.000 0.470 140 N N -0.722 117.971 118.700 -0.012 0.000 2.701 140 N HA 0.420 5.161 4.740 0.001 0.000 0.290 140 N C 0.456 175.951 175.510 -0.026 0.000 1.338 140 N CA -0.571 52.466 53.050 -0.022 0.000 0.799 140 N CB 0.878 39.352 38.487 -0.020 0.000 1.491 140 N HN -0.129 nan 8.380 nan 0.000 0.540 141 V N -0.442 119.449 119.914 -0.039 0.000 2.788 141 V HA -0.120 4.000 4.120 0.001 0.000 0.251 141 V C 2.142 178.209 176.094 -0.044 0.000 1.068 141 V CA 1.647 63.920 62.300 -0.045 0.000 1.090 141 V CB -1.128 30.660 31.823 -0.059 0.000 0.710 141 V HN 0.843 nan 8.190 nan 0.000 0.467 142 S N 0.443 116.122 115.700 -0.034 0.000 2.382 142 S HA -0.231 4.239 4.470 0.001 0.000 0.228 142 S C 1.785 176.373 174.600 -0.019 0.000 1.027 142 S CA 1.502 59.685 58.200 -0.028 0.000 0.991 142 S CB -0.447 62.742 63.200 -0.017 0.000 0.823 142 S HN 0.685 nan 8.310 nan 0.000 0.469 143 E N 1.275 121.469 120.200 -0.010 0.000 2.110 143 E HA -0.047 4.304 4.350 0.001 0.000 0.193 143 E C 2.070 178.676 176.600 0.011 0.000 0.988 143 E CA 1.185 57.588 56.400 0.005 0.000 0.804 143 E CB -0.375 29.331 29.700 0.009 0.000 0.745 143 E HN 0.521 nan 8.360 nan 0.000 0.458 144 L N 0.085 121.304 121.223 -0.007 0.000 2.083 144 L HA -0.188 4.152 4.340 0.001 0.000 0.209 144 L C 2.586 179.438 176.870 -0.030 0.000 1.083 144 L CA 0.795 55.628 54.840 -0.012 0.000 0.752 144 L CB -0.217 41.814 42.059 -0.047 0.000 0.899 144 L HN 0.228 nan 8.230 nan 0.000 0.433 145 M N 0.019 119.583 119.600 -0.061 0.000 2.175 145 M HA -0.040 4.440 4.480 0.001 0.000 0.264 145 M C 1.984 178.259 176.300 -0.042 0.000 1.063 145 M CA 1.820 57.063 55.300 -0.096 0.000 1.119 145 M CB -0.728 31.794 32.600 -0.131 0.000 1.377 145 M HN 0.116 nan 8.290 nan 0.000 0.415 146 G N 0.483 109.276 108.800 -0.013 0.000 2.511 146 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 146 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 146 G C 1.502 176.418 174.900 0.026 0.000 1.218 146 G CA 1.358 46.464 45.100 0.010 0.000 0.788 146 G HN 0.544 nan 8.290 nan 0.000 0.560 147 I N 0.595 121.201 120.570 0.059 0.000 2.399 147 I HA -0.167 4.003 4.170 0.001 0.000 0.254 147 I C 2.675 178.854 176.117 0.103 0.000 1.146 147 I CA 1.120 62.486 61.300 0.110 0.000 1.412 147 I CB -0.093 38.018 38.000 0.185 0.000 1.076 147 I HN 0.196 nan 8.210 nan 0.000 0.432 148 E N 0.985 121.240 120.200 0.092 0.000 2.112 148 E HA -0.108 4.243 4.350 0.001 0.000 0.190 148 E C 2.256 178.875 176.600 0.033 0.000 0.979 148 E CA 1.154 57.618 56.400 0.107 0.000 0.814 148 E CB -0.072 29.619 29.700 -0.014 0.000 0.762 148 E HN 0.499 nan 8.360 nan 0.000 0.460 149 G N 1.376 110.178 108.800 0.003 0.000 2.402 149 G HA2 -0.247 3.714 3.960 0.001 0.000 0.216 149 G HA3 -0.247 3.714 3.960 0.001 0.000 0.216 149 G C 1.534 176.408 174.900 -0.044 0.000 1.162 149 G CA 0.533 45.636 45.100 0.005 0.000 0.777 149 G HN 0.208 nan 8.290 nan 0.000 0.539 150 N N 1.306 119.945 118.700 -0.101 0.000 2.166 150 N HA -0.067 4.674 4.740 0.001 0.000 0.186 150 N C 2.445 177.652 175.510 -0.505 0.000 1.019 150 N CA 1.286 54.201 53.050 -0.224 0.000 0.856 150 N CB -0.448 37.932 38.487 -0.179 0.000 0.993 150 N HN 0.316 nan 8.380 nan 0.000 0.426 151 A N 0.983 123.454 122.820 -0.580 0.000 1.929 151 A HA -0.069 4.251 4.320 0.001 0.000 0.216 151 A C 2.299 179.720 177.584 -0.272 0.000 1.176 151 A CA 1.216 52.869 52.037 -0.639 0.000 0.628 151 A CB -0.332 18.356 19.000 -0.520 0.000 0.816 151 A HN 0.152 nan 8.150 nan 0.000 0.444 152 R N -0.047 120.364 120.500 -0.149 0.000 2.073 152 R HA -0.081 4.259 4.340 0.001 0.000 0.234 152 R C 2.245 178.496 176.300 -0.082 0.000 1.134 152 R CA 2.358 58.373 56.100 -0.142 0.000 0.952 152 R CB -0.914 29.353 30.300 -0.055 0.000 0.850 152 R HN 0.492 nan 8.270 nan 0.000 0.433 153 E N 0.060 120.277 120.200 0.029 0.000 2.058 153 E HA -0.229 4.121 4.350 0.001 0.000 0.194 153 E C 2.115 178.764 176.600 0.082 0.000 0.997 153 E CA 2.056 58.537 56.400 0.134 0.000 0.801 153 E CB -1.454 28.288 29.700 0.070 0.000 0.746 153 E HN 0.762 nan 8.360 nan 0.000 0.450 154 E N -0.579 119.601 120.200 -0.033 0.000 2.153 154 E HA -0.149 4.201 4.350 0.001 0.000 0.194 154 E C 1.868 178.491 176.600 0.038 0.000 0.988 154 E CA 1.414 57.811 56.400 -0.005 0.000 0.811 154 E CB -1.029 28.634 29.700 -0.062 0.000 0.746 154 E HN 0.886 nan 8.360 nan 0.000 0.466 155 Y N -0.623 119.589 120.300 -0.147 0.000 2.314 155 Y HA -0.055 4.495 4.550 0.001 0.000 0.293 155 Y C 2.111 177.947 175.900 -0.106 0.000 1.129 155 Y CA 1.524 59.529 58.100 -0.158 0.000 1.201 155 Y CB -0.063 38.232 38.460 -0.275 0.000 0.999 155 Y HN 0.242 nan 8.280 nan 0.000 0.541 156 Y N 0.074 120.354 120.300 -0.035 0.000 2.242 156 Y HA -0.131 4.419 4.550 0.000 0.000 0.291 156 Y C 2.762 178.618 175.900 -0.073 0.000 1.137 156 Y CA 1.426 59.458 58.100 -0.113 0.000 1.181 156 Y CB -0.969 37.484 38.460 -0.011 0.000 0.989 156 Y HN 0.080 nan 8.280 nan 0.000 0.527 157 S N -0.574 115.197 115.700 0.119 0.000 2.465 157 S HA -0.140 4.330 4.470 0.001 0.000 0.241 157 S C 1.667 176.291 174.600 0.041 0.000 1.000 157 S CA 1.006 59.251 58.200 0.075 0.000 0.964 157 S CB -0.198 63.043 63.200 0.068 0.000 0.763 157 S HN 0.315 nan 8.310 nan 0.000 0.512 158 M N 0.092 119.690 119.600 -0.003 0.000 2.371 158 M HA 0.283 4.763 4.480 0.001 0.000 0.246 158 M C 0.653 176.939 176.300 -0.024 0.000 1.103 158 M CA 0.274 55.566 55.300 -0.015 0.000 1.010 158 M CB -0.362 32.226 32.600 -0.020 0.000 1.457 158 M HN 0.188 nan 8.290 nan 0.000 0.486 159 I N 0.911 121.468 120.570 -0.021 0.000 3.564 159 I HA -0.025 4.145 4.170 0.001 0.000 0.294 159 I C 0.686 176.882 176.117 0.132 0.000 1.289 159 I CA 0.150 61.495 61.300 0.076 0.000 1.325 159 I CB -2.098 35.993 38.000 0.152 0.000 1.039 159 I HN 0.215 nan 8.210 nan 0.000 0.474 160 D N 1.252 121.706 120.400 0.090 0.000 2.359 160 D HA 0.376 5.016 4.640 0.001 0.000 0.273 160 D C 0.510 176.843 176.300 0.055 0.000 1.362 160 D CA 0.474 54.520 54.000 0.077 0.000 1.010 160 D CB 0.058 40.893 40.800 0.057 0.000 1.090 160 D HN 0.265 nan 8.370 nan 0.000 0.521 179 K N -0.816 119.588 120.400 0.005 0.000 2.655 179 K HA 0.311 4.631 4.320 0.001 0.000 0.239 179 K C -0.055 176.510 176.600 -0.058 0.000 2.785 179 K CA 1.559 57.833 56.287 -0.022 0.000 1.462 179 K CB -0.858 31.625 32.500 -0.028 0.000 3.026 179 K HN 1.227 nan 8.250 nan 0.000 0.359 180 N N -3.945 114.698 118.700 -0.096 0.000 3.261 180 N HA 0.538 5.279 4.740 0.001 0.000 0.248 180 N C 1.173 176.534 175.510 -0.247 0.000 1.498 180 N CA 0.593 53.551 53.050 -0.153 0.000 0.884 180 N CB -0.341 38.084 38.487 -0.103 0.000 1.428 180 N HN 1.040 nan 8.380 nan 0.000 0.517 181 F N -0.642 119.086 119.950 -0.370 0.000 2.067 181 F HA -0.142 4.385 4.527 0.001 0.000 0.295 181 F C 2.582 178.274 175.800 -0.180 0.000 1.142 181 F CA 3.729 61.363 58.000 -0.611 0.000 1.230 181 F CB -1.781 37.018 39.000 -0.335 0.000 0.941 181 F HN 0.863 nan 8.300 nan 0.000 0.518 182 A N -0.916 121.923 122.820 0.030 0.000 1.898 182 A HA -0.141 4.180 4.320 0.001 0.000 0.216 182 A C 1.804 179.341 177.584 -0.078 0.000 1.181 182 A CA 1.302 53.430 52.037 0.153 0.000 0.620 182 A CB -1.157 17.987 19.000 0.239 0.000 0.819 182 A HN 0.710 nan 8.150 nan 0.000 0.442 183 N N -0.650 117.978 118.700 -0.120 0.000 2.627 183 N HA -0.045 4.695 4.740 0.001 0.000 0.196 183 N C 0.666 176.132 175.510 -0.073 0.000 1.268 183 N CA 1.067 54.029 53.050 -0.146 0.000 0.904 183 N CB 0.058 38.474 38.487 -0.119 0.000 1.016 183 N HN 0.471 nan 8.380 nan 0.000 0.448 184 T N -0.539 113.995 114.554 -0.032 0.000 3.019 184 T HA 0.238 4.588 4.350 0.001 0.000 0.247 184 T C 1.922 176.678 174.700 0.093 0.000 0.992 184 T CA -0.308 61.806 62.100 0.022 0.000 1.036 184 T CB 0.599 69.454 68.868 -0.023 0.000 1.063 184 T HN 0.066 nan 8.240 nan 0.000 0.476 185 L N 1.308 122.643 121.223 0.186 0.000 2.079 185 L HA -0.072 4.269 4.340 0.001 0.000 0.210 185 L C 2.308 179.300 176.870 0.203 0.000 1.081 185 L CA 0.932 55.938 54.840 0.277 0.000 0.752 185 L CB -0.469 41.941 42.059 0.585 0.000 0.896 185 L HN 0.269 nan 8.230 nan 0.000 0.433 186 I N -0.441 120.163 120.570 0.057 0.000 2.179 186 I HA -0.249 3.922 4.170 0.001 0.000 0.242 186 I C 2.593 178.730 176.117 0.032 0.000 1.088 186 I CA 1.473 62.762 61.300 -0.019 0.000 1.357 186 I CB -1.015 36.837 38.000 -0.247 0.000 1.051 186 I HN 0.186 nan 8.210 nan 0.000 0.409 187 S N 0.459 116.189 115.700 0.050 0.000 2.423 187 S HA -0.128 4.342 4.470 0.001 0.000 0.231 187 S C 1.820 176.486 174.600 0.109 0.000 1.014 187 S CA 0.776 59.038 58.200 0.104 0.000 0.965 187 S CB -0.373 62.928 63.200 0.169 0.000 0.785 187 S HN 0.373 nan 8.310 nan 0.000 0.495 188 F N 2.383 122.263 119.950 -0.118 0.000 2.234 188 F HA 0.158 4.685 4.527 0.001 0.000 0.296 188 F C 2.203 177.801 175.800 -0.336 0.000 1.089 188 F CA 0.949 58.794 58.000 -0.258 0.000 1.343 188 F CB -0.779 37.920 39.000 -0.501 0.000 1.040 188 F HN 0.212 nan 8.300 nan 0.000 0.498 189 G N -0.118 108.544 108.800 -0.230 0.000 2.421 189 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 189 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 189 G C 1.508 176.345 174.900 -0.104 0.000 1.143 189 G CA 0.743 45.861 45.100 0.030 0.000 0.784 189 G HN 0.276 nan 8.290 nan 0.000 0.541 190 N N 1.123 119.720 118.700 -0.172 0.000 2.080 190 N HA -0.067 4.674 4.740 0.001 0.000 0.189 190 N C 2.562 177.608 175.510 -0.774 0.000 1.036 190 N CA 1.301 54.064 53.050 -0.478 0.000 0.846 190 N CB -0.549 37.736 38.487 -0.337 0.000 1.015 190 N HN 0.171 nan 8.380 nan 0.000 0.423 191 S N 1.033 116.519 115.700 -0.356 0.000 2.374 191 S HA -0.067 4.404 4.470 0.001 0.000 0.227 191 S C 2.070 176.528 174.600 -0.236 0.000 1.037 191 S CA 0.792 58.906 58.200 -0.143 0.000 1.024 191 S CB -0.355 62.959 63.200 0.190 0.000 0.861 191 S HN 0.248 nan 8.310 nan 0.000 0.456 192 L N 0.420 121.393 121.223 -0.417 0.000 2.046 192 L HA -0.107 4.234 4.340 0.001 0.000 0.208 192 L C 2.372 179.081 176.870 -0.268 0.000 1.077 192 L CA 0.766 55.296 54.840 -0.516 0.000 0.747 192 L CB -0.430 40.944 42.059 -1.143 0.000 0.896 192 L HN 0.282 nan 8.230 nan 0.000 0.432 193 L N -1.214 119.898 121.223 -0.185 0.000 2.056 193 L HA -0.213 4.127 4.340 0.001 0.000 0.207 193 L C 2.413 179.235 176.870 -0.080 0.000 1.078 193 L CA 1.830 56.654 54.840 -0.027 0.000 0.749 193 L CB -0.736 41.287 42.059 -0.059 0.000 0.901 193 L HN 0.124 nan 8.230 nan 0.000 0.433 194 Y N -0.587 119.651 120.300 -0.103 0.000 2.274 194 Y HA -0.171 4.380 4.550 0.001 0.000 0.290 194 Y C 2.733 178.470 175.900 -0.270 0.000 1.145 194 Y CA 1.441 59.437 58.100 -0.174 0.000 1.203 194 Y CB -1.601 36.721 38.460 -0.229 0.000 0.984 194 Y HN 0.174 nan 8.280 nan 0.000 0.533 195 T N -1.069 113.340 114.554 -0.242 0.000 2.896 195 T HA -0.101 4.249 4.350 0.001 0.000 0.263 195 T C 1.957 176.450 174.700 -0.344 0.000 1.050 195 T CA 1.810 63.586 62.100 -0.540 0.000 1.140 195 T CB -0.228 68.255 68.868 -0.643 0.000 0.877 195 T HN 0.348 nan 8.240 nan 0.000 0.457 196 T N 1.501 115.991 114.554 -0.108 0.000 2.770 196 T HA -0.017 4.334 4.350 0.001 0.000 0.263 196 T C 2.104 176.803 174.700 -0.002 0.000 1.039 196 T CA 0.775 62.885 62.100 0.017 0.000 1.142 196 T CB -0.378 68.568 68.868 0.130 0.000 0.868 196 T HN 0.127 nan 8.240 nan 0.000 0.435 197 V N 1.840 121.740 119.914 -0.022 0.000 2.392 197 V HA -0.120 4.000 4.120 0.001 0.000 0.249 197 V C 2.380 178.465 176.094 -0.014 0.000 1.059 197 V CA 1.251 63.531 62.300 -0.032 0.000 1.051 197 V CB -0.674 31.145 31.823 -0.006 0.000 0.658 197 V HN 0.325 nan 8.190 nan 0.000 0.455 198 L N 1.260 122.467 121.223 -0.026 0.000 2.017 198 L HA -0.139 4.201 4.340 0.001 0.000 0.208 198 L C 2.615 179.550 176.870 0.108 0.000 1.073 198 L CA 2.584 57.407 54.840 -0.029 0.000 0.745 198 L CB -0.744 41.262 42.059 -0.088 0.000 0.894 198 L HN 0.472 nan 8.230 nan 0.000 0.432 199 S N -1.389 114.403 115.700 0.154 0.000 2.481 199 S HA -0.075 4.396 4.470 0.001 0.000 0.231 199 S C 1.949 176.639 174.600 0.150 0.000 0.996 199 S CA 0.988 59.300 58.200 0.186 0.000 0.942 199 S CB -0.747 62.579 63.200 0.210 0.000 0.768 199 S HN 0.500 nan 8.310 nan 0.000 0.520 200 L N 0.519 121.791 121.223 0.081 0.000 2.131 200 L HA 0.152 4.493 4.340 0.001 0.000 0.206 200 L C 2.369 179.259 176.870 0.033 0.000 1.087 200 L CA 0.843 55.703 54.840 0.033 0.000 0.767 200 L CB -0.471 41.568 42.059 -0.032 0.000 0.917 200 L HN 0.279 nan 8.230 nan 0.000 0.441 201 I N -1.068 119.533 120.570 0.052 0.000 2.361 201 I HA -0.343 3.828 4.170 0.001 0.000 0.251 201 I C 2.447 178.620 176.117 0.093 0.000 1.133 201 I CA 1.274 62.606 61.300 0.054 0.000 1.413 201 I CB -0.293 37.730 38.000 0.037 0.000 1.073 201 I HN 0.224 nan 8.210 nan 0.000 0.424 202 Y N 1.684 121.990 120.300 0.010 0.000 2.403 202 Y HA -0.194 4.356 4.550 0.000 0.000 0.291 202 Y C 2.071 177.892 175.900 -0.132 0.000 1.143 202 Y CA 1.416 59.462 58.100 -0.090 0.000 1.257 202 Y CB -0.234 38.094 38.460 -0.220 0.000 0.984 202 Y HN 0.236 nan 8.280 nan 0.000 0.550 203 Q N 0.518 120.265 119.800 -0.089 0.000 2.247 203 Q HA 0.124 4.464 4.340 0.001 0.000 0.205 203 Q C 0.110 176.016 176.000 -0.157 0.000 0.896 203 Q CA 0.448 56.170 55.803 -0.134 0.000 0.950 203 Q CB 0.179 28.932 28.738 0.024 0.000 1.054 203 Q HN 0.430 nan 8.270 nan 0.000 0.482 204 T N -5.057 109.380 114.554 -0.194 0.000 2.864 204 T HA 0.270 4.620 4.350 0.001 0.000 0.289 204 T C 0.219 174.775 174.700 -0.240 0.000 1.082 204 T CA -0.758 61.283 62.100 -0.098 0.000 1.009 204 T CB 0.911 69.801 68.868 0.037 0.000 1.234 204 T HN 0.064 nan 8.240 nan 0.000 0.526 205 H N -0.662 118.365 119.070 -0.072 0.000 2.556 205 H HA 0.419 4.975 4.556 0.000 0.000 0.268 205 H C 0.214 175.527 175.328 -0.025 0.000 0.996 205 H CA 0.047 56.049 56.048 -0.076 0.000 1.157 205 H CB -0.426 29.312 29.762 -0.039 0.000 1.355 205 H HN 0.209 nan 8.280 nan 0.000 0.597 206 L N 0.635 121.902 121.223 0.073 0.000 2.350 206 L HA 0.117 4.458 4.340 0.001 0.000 0.275 206 L C 0.426 177.332 176.870 0.060 0.000 1.099 206 L CA -0.430 54.460 54.840 0.083 0.000 0.808 206 L CB 0.837 42.953 42.059 0.095 0.000 1.149 206 L HN 0.197 nan 8.230 nan 0.000 0.442 207 D N 4.132 124.572 120.400 0.066 0.000 2.249 207 D HA 0.162 4.803 4.640 0.001 0.000 0.246 207 D C -1.707 174.600 176.300 0.012 0.000 1.114 207 D CA -1.719 52.315 54.000 0.057 0.000 0.854 207 D CB 2.103 42.944 40.800 0.068 0.000 1.132 207 D HN 0.259 nan 8.370 nan 0.000 0.461 208 P HA -0.035 nan 4.420 nan 0.000 0.230 208 P C 0.917 178.211 177.300 -0.010 0.000 1.158 208 P CA 0.475 63.476 63.100 -0.166 0.000 0.769 208 P CB 0.480 31.781 31.700 -0.666 0.000 0.807 209 R N -0.557 119.988 120.500 0.076 0.000 2.236 209 R HA 0.161 4.502 4.340 0.001 0.000 0.208 209 R C 0.889 177.134 176.300 -0.091 0.000 1.036 209 R CA 0.396 56.553 56.100 0.094 0.000 1.001 209 R CB -0.206 30.202 30.300 0.179 0.000 0.896 209 R HN 0.245 nan 8.270 nan 0.000 0.464 210 I N 0.899 121.396 120.570 -0.122 0.000 2.328 210 I HA 0.258 4.428 4.170 0.001 0.000 0.287 210 I C 0.414 176.337 176.117 -0.323 0.000 1.012 210 I CA -0.494 60.620 61.300 -0.309 0.000 1.195 210 I CB 1.788 39.642 38.000 -0.244 0.000 1.350 210 I HN 0.003 nan 8.210 nan 0.000 0.464 211 G N 3.736 112.326 108.800 -0.350 0.000 2.644 211 G HA2 0.461 4.422 3.960 0.001 0.000 0.307 211 G HA3 0.461 4.422 3.960 0.001 0.000 0.307 211 G C -0.622 174.092 174.900 -0.309 0.000 1.250 211 G CA -0.095 44.885 45.100 -0.200 0.000 0.996 211 G HN 0.468 nan 8.290 nan 0.000 0.489 212 Y N -0.982 119.441 120.300 0.206 0.000 2.576 212 Y HA 0.216 4.767 4.550 0.000 0.000 0.282 212 Y C 2.218 178.170 175.900 0.086 0.000 1.139 212 Y CA -0.005 58.207 58.100 0.187 0.000 1.265 212 Y CB -0.176 38.365 38.460 0.135 0.000 1.376 212 Y HN 0.394 nan 8.280 nan 0.000 0.511 213 L N 0.192 121.520 121.223 0.175 0.000 2.007 213 L HA 0.030 4.371 4.340 0.001 0.000 0.205 213 L C 0.096 176.918 176.870 -0.079 0.000 1.073 213 L CA 1.560 56.399 54.840 -0.001 0.000 0.744 213 L CB -0.972 41.039 42.059 -0.080 0.000 0.898 213 L HN 0.122 nan 8.230 nan 0.000 0.435 214 H N 1.227 120.310 119.070 0.022 0.000 2.886 214 H HA 0.149 4.705 4.556 0.000 0.000 0.329 214 H C 0.104 175.441 175.328 0.014 0.000 1.044 214 H CA -0.078 55.967 56.048 -0.004 0.000 1.456 214 H CB -0.011 29.729 29.762 -0.038 0.000 1.464 214 H HN 0.310 nan 8.280 nan 0.000 0.573 215 E N 1.516 121.784 120.200 0.112 0.000 2.641 215 E HA -0.111 4.240 4.350 0.001 0.000 0.272 215 E C -0.202 176.373 176.600 -0.041 0.000 0.990 215 E CA 0.715 57.173 56.400 0.096 0.000 0.971 215 E CB 0.406 30.120 29.700 0.023 0.000 0.967 215 E HN 0.579 nan 8.360 nan 0.000 0.464 216 T N 4.248 118.676 114.554 -0.209 0.000 3.145 216 T HA 0.138 4.489 4.350 0.001 0.000 0.348 216 T C -0.337 173.930 174.700 -0.721 0.000 1.299 216 T CA -0.850 60.834 62.100 -0.694 0.000 1.037 216 T CB -0.265 67.848 68.868 -1.258 0.000 1.122 216 T HN 0.357 nan 8.240 nan 0.000 0.600 217 N N 1.013 119.411 118.700 -0.505 0.000 2.492 217 N HA 0.352 5.092 4.740 0.001 0.000 0.289 217 N C -0.819 174.363 175.510 -0.546 0.000 1.133 217 N CA -1.343 51.458 53.050 -0.415 0.000 0.961 217 N CB 0.468 38.853 38.487 -0.170 0.000 1.186 217 N HN 0.181 nan 8.380 nan 0.000 0.493 218 F N 0.008 119.903 119.950 -0.092 0.000 2.640 218 F HA 0.415 4.942 4.527 0.000 0.000 0.331 218 F C 1.266 176.996 175.800 -0.116 0.000 1.200 218 F CA -0.422 57.512 58.000 -0.109 0.000 1.278 218 F CB 0.059 39.001 39.000 -0.096 0.000 1.571 218 F HN 0.426 nan 8.300 nan 0.000 0.576 219 R N 0.346 120.804 120.500 -0.071 0.000 2.521 219 R HA 0.278 4.618 4.340 0.001 0.000 0.289 219 R C -0.176 176.032 176.300 -0.153 0.000 0.936 219 R CA -0.234 55.812 56.100 -0.090 0.000 1.089 219 R CB 0.743 30.997 30.300 -0.077 0.000 1.348 219 R HN 0.364 nan 8.270 nan 0.000 0.536 220 R N -1.622 118.760 120.500 -0.195 0.000 2.780 220 R HA 0.255 4.596 4.340 0.001 0.000 0.280 220 R C -1.471 174.697 176.300 -0.220 0.000 1.016 220 R CA -0.818 55.122 56.100 -0.267 0.000 0.854 220 R CB -0.189 30.001 30.300 -0.184 0.000 1.293 220 R HN -0.286 nan 8.270 nan 0.000 0.483 221 F N 0.748 120.611 119.950 -0.145 0.000 2.467 221 F HA 0.369 4.896 4.527 0.001 0.000 0.362 221 F C 1.052 176.730 175.800 -0.203 0.000 1.090 221 F CA -0.133 57.762 58.000 -0.174 0.000 1.202 221 F CB 1.419 40.312 39.000 -0.177 0.000 1.113 221 F HN 0.661 nan 8.300 nan 0.000 0.541 222 S N 2.106 117.802 115.700 -0.007 0.000 2.545 222 S HA -0.013 4.458 4.470 0.001 0.000 0.232 222 S C 1.773 176.327 174.600 -0.076 0.000 1.070 222 S CA -0.211 57.928 58.200 -0.102 0.000 0.923 222 S CB -0.120 63.020 63.200 -0.100 0.000 0.806 222 S HN 0.580 nan 8.310 nan 0.000 0.506 223 L N 4.423 125.626 121.223 -0.034 0.000 2.046 223 L HA -0.108 4.232 4.340 0.001 0.000 0.208 223 L C 2.007 178.887 176.870 0.016 0.000 1.077 223 L CA 1.808 56.661 54.840 0.020 0.000 0.747 223 L CB -0.888 41.190 42.059 0.032 0.000 0.896 223 L HN 0.407 nan 8.230 nan 0.000 0.432 224 N N -0.184 118.493 118.700 -0.038 0.000 2.223 224 N HA -0.229 4.511 4.740 0.001 0.000 0.185 224 N C 1.812 177.316 175.510 -0.010 0.000 1.016 224 N CA 2.038 55.075 53.050 -0.021 0.000 0.863 224 N CB -0.881 37.570 38.487 -0.060 0.000 0.983 224 N HN 0.485 nan 8.380 nan 0.000 0.429 225 L N 0.126 121.249 121.223 -0.168 0.000 2.093 225 L HA -0.091 4.249 4.340 0.001 0.000 0.208 225 L C 1.845 178.682 176.870 -0.056 0.000 1.085 225 L CA 1.290 55.926 54.840 -0.340 0.000 0.755 225 L CB -0.550 40.979 42.059 -0.883 0.000 0.904 225 L HN 0.004 nan 8.230 nan 0.000 0.435 226 D N 0.436 120.888 120.400 0.088 0.000 2.084 226 D HA -0.164 4.476 4.640 0.001 0.000 0.194 226 D C 2.231 178.640 176.300 0.181 0.000 0.990 226 D CA 1.187 55.337 54.000 0.249 0.000 0.826 226 D CB 0.005 40.950 40.800 0.242 0.000 0.971 226 D HN 0.115 nan 8.370 nan 0.000 0.453 227 I N 0.715 121.387 120.570 0.170 0.000 2.546 227 I HA -0.108 4.062 4.170 0.001 0.000 0.255 227 I C 2.261 178.564 176.117 0.310 0.000 1.163 227 I CA 0.528 61.958 61.300 0.217 0.000 1.457 227 I CB -1.006 37.107 38.000 0.189 0.000 1.092 227 I HN -0.095 nan 8.210 nan 0.000 0.434 228 A N 0.609 123.589 122.820 0.267 0.000 2.019 228 A HA -0.179 4.141 4.320 0.001 0.000 0.219 228 A C 2.092 179.844 177.584 0.279 0.000 1.164 228 A CA 1.220 53.447 52.037 0.318 0.000 0.644 228 A CB -0.358 18.889 19.000 0.412 0.000 0.805 228 A HN 0.344 nan 8.150 nan 0.000 0.449 229 E N -0.111 120.213 120.200 0.206 0.000 2.118 229 E HA -0.199 4.151 4.350 0.001 0.000 0.195 229 E C 1.821 178.409 176.600 -0.021 0.000 0.992 229 E CA 1.046 57.502 56.400 0.094 0.000 0.804 229 E CB -0.472 29.255 29.700 0.046 0.000 0.741 229 E HN 0.545 nan 8.360 nan 0.000 0.458 230 L N -0.710 120.479 121.223 -0.057 0.000 2.131 230 L HA -0.134 4.206 4.340 0.001 0.000 0.210 230 L C 1.883 178.474 176.870 -0.464 0.000 1.092 230 L CA 1.407 56.044 54.840 -0.337 0.000 0.759 230 L CB -0.324 41.402 42.059 -0.554 0.000 0.903 230 L HN 0.058 nan 8.230 nan 0.000 0.435 231 F N -1.962 117.984 119.950 -0.006 0.000 2.678 231 F HA 0.144 4.671 4.527 0.000 0.000 0.305 231 F C 1.989 177.791 175.800 0.003 0.000 1.090 231 F CA -0.206 57.797 58.000 0.004 0.000 1.272 231 F CB -0.209 38.802 39.000 0.018 0.000 1.060 231 F HN -0.164 nan 8.300 nan 0.000 0.576 232 K N 0.887 121.359 120.400 0.121 0.000 2.020 232 K HA -0.173 4.147 4.320 0.001 0.000 0.212 232 K C -0.725 175.883 176.600 0.014 0.000 1.050 232 K CA 1.922 58.252 56.287 0.072 0.000 0.929 232 K CB -1.304 31.222 32.500 0.044 0.000 0.714 232 K HN 0.135 nan 8.250 nan 0.000 0.443 233 P HA -0.251 nan 4.420 nan 0.000 0.211 233 P C 1.104 178.418 177.300 0.023 0.000 1.181 233 P CA 2.127 65.089 63.100 -0.231 0.000 0.929 233 P CB -0.075 31.494 31.700 -0.218 0.000 0.789 234 A N -1.190 121.716 122.820 0.143 0.000 1.940 234 A HA -0.164 4.156 4.320 0.001 0.000 0.219 234 A C 2.295 179.992 177.584 0.189 0.000 1.176 234 A CA 2.253 54.423 52.037 0.221 0.000 0.631 234 A CB -1.588 17.529 19.000 0.194 0.000 0.814 234 A HN 0.090 nan 8.150 nan 0.000 0.446 235 V N -1.645 118.367 119.914 0.164 0.000 2.575 235 V HA -0.051 4.070 4.120 0.001 0.000 0.242 235 V C 2.314 178.503 176.094 0.158 0.000 1.045 235 V CA 1.457 63.829 62.300 0.120 0.000 1.065 235 V CB 0.083 31.967 31.823 0.102 0.000 0.717 235 V HN 0.306 nan 8.190 nan 0.000 0.467 236 V N -0.150 119.875 119.914 0.186 0.000 2.672 236 V HA -0.028 4.092 4.120 0.001 0.000 0.242 236 V C 2.048 178.293 176.094 0.251 0.000 1.059 236 V CA 1.430 63.875 62.300 0.241 0.000 1.081 236 V CB -0.215 31.735 31.823 0.212 0.000 0.752 236 V HN 0.474 nan 8.190 nan 0.000 0.472 237 D N 0.271 120.788 120.400 0.195 0.000 2.120 237 D HA -0.111 4.529 4.640 0.001 0.000 0.202 237 D C 2.172 178.729 176.300 0.429 0.000 0.972 237 D CA 1.013 55.161 54.000 0.246 0.000 0.837 237 D CB -0.331 40.386 40.800 -0.139 0.000 0.989 237 D HN 0.227 nan 8.370 nan 0.000 0.469 238 R N 0.482 121.267 120.500 0.475 0.000 2.117 238 R HA -0.168 4.173 4.340 0.001 0.000 0.243 238 R C 2.124 178.555 176.300 0.219 0.000 1.143 238 R CA 0.937 57.294 56.100 0.429 0.000 0.968 238 R CB -0.395 30.109 30.300 0.341 0.000 0.863 238 R HN 0.102 nan 8.270 nan 0.000 0.444 239 L N 0.123 121.449 121.223 0.171 0.000 2.141 239 L HA -0.094 4.246 4.340 0.001 0.000 0.209 239 L C 1.985 178.875 176.870 0.033 0.000 1.094 239 L CA 1.404 56.261 54.840 0.028 0.000 0.763 239 L CB -0.465 41.572 42.059 -0.037 0.000 0.908 239 L HN 0.219 nan 8.230 nan 0.000 0.437 240 F N -1.112 118.861 119.950 0.039 0.000 2.234 240 F HA -0.085 4.442 4.527 0.001 0.000 0.296 240 F C 1.903 177.748 175.800 0.075 0.000 1.089 240 F CA 1.314 59.358 58.000 0.073 0.000 1.343 240 F CB -0.117 38.973 39.000 0.150 0.000 1.040 240 F HN -0.051 nan 8.300 nan 0.000 0.498 241 L N 0.011 121.194 121.223 -0.068 0.000 2.068 241 L HA -0.176 4.164 4.340 0.001 0.000 0.204 241 L C 2.260 179.038 176.870 -0.154 0.000 1.076 241 L CA 1.078 55.805 54.840 -0.189 0.000 0.753 241 L CB -1.018 41.053 42.059 0.022 0.000 0.910 241 L HN 0.117 nan 8.230 nan 0.000 0.439 242 N N 0.497 119.154 118.700 -0.072 0.000 2.322 242 N HA -0.174 4.566 4.740 0.001 0.000 0.189 242 N C 1.646 177.085 175.510 -0.117 0.000 1.012 242 N CA 1.344 54.345 53.050 -0.080 0.000 0.880 242 N CB 0.033 38.487 38.487 -0.055 0.000 0.967 242 N HN 0.354 nan 8.380 nan 0.000 0.439 243 L N -0.399 120.731 121.223 -0.156 0.000 2.638 243 L HA 0.068 4.409 4.340 0.001 0.000 0.232 243 L C 1.848 178.620 176.870 -0.164 0.000 1.099 243 L CA -0.039 54.704 54.840 -0.161 0.000 0.883 243 L CB 0.495 42.450 42.059 -0.172 0.000 1.136 243 L HN -0.030 nan 8.230 nan 0.000 0.492 244 V N -5.364 114.415 119.914 -0.225 0.000 3.151 244 V HA 0.204 4.325 4.120 0.001 0.000 0.241 244 V C 1.760 177.764 176.094 -0.151 0.000 1.173 244 V CA 0.391 62.570 62.300 -0.202 0.000 1.154 244 V CB -0.323 31.301 31.823 -0.332 0.000 0.898 244 V HN 0.172 nan 8.190 nan 0.000 0.473 245 N N 1.658 120.260 118.700 -0.164 0.000 2.309 245 N HA -0.056 4.684 4.740 0.001 0.000 0.182 245 N C 1.357 176.819 175.510 -0.079 0.000 1.018 245 N CA 1.905 54.891 53.050 -0.106 0.000 0.876 245 N CB -0.393 38.035 38.487 -0.098 0.000 0.972 245 N HN 0.644 nan 8.380 nan 0.000 0.434 246 T N -0.173 114.329 114.554 -0.085 0.000 3.214 246 T HA 0.244 4.595 4.350 0.001 0.000 0.264 246 T C 0.973 175.636 174.700 -0.063 0.000 1.012 246 T CA 0.289 62.349 62.100 -0.067 0.000 0.901 246 T CB -0.093 68.735 68.868 -0.066 0.000 1.070 246 T HN 0.351 nan 8.240 nan 0.000 0.561 247 R N 1.437 121.898 120.500 -0.064 0.000 3.569 247 R HA -0.303 4.037 4.340 0.001 0.000 0.260 247 R C 1.141 177.410 176.300 -0.052 0.000 1.078 247 R CA 1.851 57.923 56.100 -0.047 0.000 0.716 247 R CB -3.256 27.029 30.300 -0.025 0.000 1.088 247 R HN 0.709 nan 8.270 nan 0.000 0.473 248 Q N -0.785 118.962 119.800 -0.088 0.000 2.163 248 Q HA 0.171 4.511 4.340 0.001 0.000 0.198 248 Q C 0.552 176.435 176.000 -0.195 0.000 0.954 248 Q CA 0.866 56.605 55.803 -0.106 0.000 0.851 248 Q CB 0.426 29.092 28.738 -0.120 0.000 0.928 248 Q HN 0.697 nan 8.270 nan 0.000 0.459 249 I N 3.173 123.575 120.570 -0.281 0.000 2.361 249 I HA 0.114 4.284 4.170 0.001 0.000 0.282 249 I C -0.111 175.867 176.117 -0.232 0.000 1.075 249 I CA -0.463 60.489 61.300 -0.580 0.000 1.205 249 I CB -0.296 37.393 38.000 -0.519 0.000 1.406 249 I HN 0.169 nan 8.210 nan 0.000 0.481 250 N N 4.215 122.941 118.700 0.044 0.000 2.431 250 N HA 0.174 4.914 4.740 0.001 0.000 0.289 250 N C 0.668 176.255 175.510 0.129 0.000 1.277 250 N CA -0.556 52.570 53.050 0.126 0.000 0.972 250 N CB 0.543 39.095 38.487 0.108 0.000 1.143 250 N HN 0.303 nan 8.380 nan 0.000 0.578 251 E N -1.527 118.752 120.200 0.131 0.000 2.338 251 E HA -0.151 4.199 4.350 0.001 0.000 0.197 251 E C 1.496 178.118 176.600 0.036 0.000 1.007 251 E CA 1.199 57.708 56.400 0.181 0.000 0.849 251 E CB -0.337 29.466 29.700 0.173 0.000 0.774 251 E HN 0.715 nan 8.360 nan 0.000 0.506 252 K N 0.926 121.274 120.400 -0.085 0.000 2.574 252 K HA -0.105 4.215 4.320 0.001 0.000 0.193 252 K C 0.702 177.033 176.600 -0.449 0.000 1.035 252 K CA 1.144 57.281 56.287 -0.251 0.000 0.982 252 K CB -0.792 31.517 32.500 -0.319 0.000 0.795 252 K HN 0.332 nan 8.250 nan 0.000 0.491 253 H N -2.008 116.881 119.070 -0.301 0.000 2.581 253 H HA 0.436 4.992 4.556 0.001 0.000 0.275 253 H C -0.720 174.257 175.328 -0.584 0.000 1.126 253 H CA -0.626 55.158 56.048 -0.438 0.000 1.097 253 H CB 0.051 29.487 29.762 -0.542 0.000 1.626 253 H HN 0.371 nan 8.280 nan 0.000 0.565 254 F N -0.032 119.932 119.950 0.022 0.000 2.654 254 F HA 0.511 5.038 4.527 0.001 0.000 0.334 254 F C -0.489 175.288 175.800 -0.039 0.000 1.078 254 F CA -1.332 56.658 58.000 -0.017 0.000 0.986 254 F CB 1.518 40.518 39.000 0.000 0.000 1.362 254 F HN -0.169 nan 8.300 nan 0.000 0.498 255 D N -0.322 120.190 120.400 0.186 0.000 2.763 255 D HA 0.319 4.959 4.640 0.001 0.000 0.235 255 D C -0.179 176.149 176.300 0.047 0.000 1.334 255 D CA -0.207 53.838 54.000 0.075 0.000 0.950 255 D CB 1.560 42.377 40.800 0.028 0.000 1.433 255 D HN 0.684 nan 8.370 nan 0.000 0.580 256 E N 2.754 122.974 120.200 0.033 0.000 2.651 256 E HA 0.122 4.472 4.350 0.001 0.000 0.236 256 E C 0.559 177.165 176.600 0.009 0.000 1.422 256 E CA 0.073 56.479 56.400 0.011 0.000 1.534 256 E CB -0.913 28.793 29.700 0.009 0.000 1.381 256 E HN 0.475 nan 8.360 nan 0.000 0.435 257 I N 1.304 121.880 120.570 0.010 0.000 2.322 257 I HA 0.194 4.364 4.170 0.001 0.000 0.292 257 I C -0.023 176.106 176.117 0.019 0.000 1.060 257 I CA -0.455 60.853 61.300 0.013 0.000 1.309 257 I CB 0.582 38.590 38.000 0.013 0.000 1.415 257 I HN 0.164 nan 8.210 nan 0.000 0.492 258 S N 4.814 120.526 115.700 0.021 0.000 3.179 258 S HA -0.110 4.361 4.470 0.001 0.000 0.739 258 S C 0.718 175.337 174.600 0.032 0.000 0.754 258 S CA 0.736 58.954 58.200 0.029 0.000 1.436 258 S CB -0.824 62.401 63.200 0.042 0.000 1.035 258 S HN 1.107 nan 8.310 nan 0.000 0.743 259 E N -0.325 119.890 120.200 0.024 0.000 2.170 259 E HA 0.107 4.457 4.350 0.001 0.000 0.214 259 E C 1.495 178.110 176.600 0.024 0.000 1.344 259 E CA 1.743 58.157 56.400 0.023 0.000 0.714 259 E CB -1.792 27.924 29.700 0.027 0.000 1.112 259 E HN 2.585 nan 8.360 nan 0.000 0.350 260 G N -3.580 105.229 108.800 0.014 0.000 2.350 260 G HA2 0.639 4.599 3.960 0.001 0.000 0.305 260 G HA3 0.639 4.599 3.960 0.001 0.000 0.305 260 G C -0.068 174.822 174.900 -0.016 0.000 1.479 260 G CA -0.146 44.956 45.100 0.004 0.000 0.949 260 G HN 1.711 nan 8.290 nan 0.000 0.651 261 L N 1.062 122.253 121.223 -0.054 0.000 2.395 261 L HA 0.946 5.286 4.340 0.001 0.000 0.269 261 L C 0.830 177.658 176.870 -0.071 0.000 1.133 261 L CA 0.101 54.883 54.840 -0.096 0.000 0.812 261 L CB 0.999 42.920 42.059 -0.229 0.000 1.125 261 L HN 1.439 nan 8.230 nan 0.000 0.452 262 M N 2.882 122.460 119.600 -0.035 0.000 2.826 262 M HA 0.883 5.364 4.480 0.001 0.000 0.288 262 M C -1.382 174.962 176.300 0.073 0.000 1.141 262 M CA -0.627 54.650 55.300 -0.038 0.000 0.816 262 M CB 1.758 34.328 32.600 -0.051 0.000 1.704 262 M HN 0.696 nan 8.290 nan 0.000 0.497 263 L N 1.645 122.856 121.223 -0.021 0.000 2.333 263 L HA 0.453 4.793 4.340 0.001 0.000 0.263 263 L C -0.751 176.030 176.870 -0.150 0.000 1.014 263 L CA -0.165 54.647 54.840 -0.047 0.000 0.820 263 L CB 1.953 43.850 42.059 -0.269 0.000 1.352 263 L HN 0.978 nan 8.230 nan 0.000 0.421 264 N N 0.508 119.097 118.700 -0.185 0.000 2.205 264 N HA 0.054 4.794 4.740 0.001 0.000 0.201 264 N C 0.569 175.977 175.510 -0.169 0.000 1.128 264 N CA 0.478 53.442 53.050 -0.143 0.000 0.867 264 N CB 0.392 38.795 38.487 -0.141 0.000 0.996 264 N HN 0.636 nan 8.380 nan 0.000 0.503 265 D N -0.726 119.532 120.400 -0.236 0.000 2.394 265 D HA -0.211 4.429 4.640 0.001 0.000 0.169 265 D C 0.545 176.678 176.300 -0.279 0.000 1.214 265 D CA 1.452 55.301 54.000 -0.251 0.000 1.131 265 D CB -0.536 40.174 40.800 -0.151 0.000 1.157 265 D HN 0.464 nan 8.370 nan 0.000 0.455 266 E N 0.060 120.139 120.200 -0.201 0.000 2.102 266 E HA 0.063 4.413 4.350 0.001 0.000 0.190 266 E C 2.235 178.843 176.600 0.013 0.000 0.971 266 E CA 1.009 57.330 56.400 -0.131 0.000 0.821 266 E CB -0.567 29.005 29.700 -0.214 0.000 0.777 266 E HN 0.432 nan 8.360 nan 0.000 0.460 267 G N 2.591 111.352 108.800 -0.064 0.000 2.433 267 G HA2 -0.284 3.677 3.960 0.001 0.000 0.216 267 G HA3 -0.284 3.677 3.960 0.001 0.000 0.216 267 G C 1.649 176.416 174.900 -0.222 0.000 1.186 267 G CA 0.924 45.925 45.100 -0.166 0.000 0.779 267 G HN 0.161 nan 8.290 nan 0.000 0.543 268 K N 0.225 120.380 120.400 -0.408 0.000 2.009 268 K HA -0.094 4.227 4.320 0.001 0.000 0.210 268 K C 2.798 179.208 176.600 -0.316 0.000 1.049 268 K CA 1.492 57.496 56.287 -0.472 0.000 0.929 268 K CB -0.456 31.692 32.500 -0.587 0.000 0.714 268 K HN 0.259 nan 8.250 nan 0.000 0.440 269 S N 0.249 115.637 115.700 -0.520 0.000 2.419 269 S HA -0.094 4.376 4.470 0.001 0.000 0.233 269 S C 2.187 176.635 174.600 -0.253 0.000 1.016 269 S CA 1.189 59.018 58.200 -0.619 0.000 0.974 269 S CB -0.371 62.392 63.200 -0.728 0.000 0.786 269 S HN 0.334 nan 8.310 nan 0.000 0.492 270 L N -0.061 121.070 121.223 -0.153 0.000 2.168 270 L HA 0.378 4.719 4.340 0.001 0.000 0.203 270 L C 2.207 179.079 176.870 0.004 0.000 1.078 270 L CA 1.723 56.516 54.840 -0.078 0.000 0.780 270 L CB -1.798 40.205 42.059 -0.094 0.000 0.939 270 L HN 0.592 nan 8.230 nan 0.000 0.451 271 F N -0.213 119.674 119.950 -0.105 0.000 2.113 271 F HA -0.122 4.405 4.527 0.001 0.000 0.297 271 F C 2.381 178.217 175.800 0.059 0.000 1.103 271 F CA 1.938 59.937 58.000 -0.003 0.000 1.248 271 F CB 0.080 39.110 39.000 0.050 0.000 0.999 271 F HN -0.014 nan 8.300 nan 0.000 0.475 272 V N 0.852 121.003 119.914 0.396 0.000 2.282 272 V HA -0.381 3.739 4.120 0.001 0.000 0.249 272 V C 2.382 178.538 176.094 0.103 0.000 1.057 272 V CA 2.195 64.600 62.300 0.175 0.000 1.032 272 V CB -0.627 31.095 31.823 -0.167 0.000 0.645 272 V HN 0.233 nan 8.190 nan 0.000 0.447 273 K N 0.754 121.170 120.400 0.026 0.000 2.074 273 K HA -0.128 4.192 4.320 0.001 0.000 0.209 273 K C 1.725 178.342 176.600 0.029 0.000 1.048 273 K CA 1.543 57.838 56.287 0.013 0.000 0.926 273 K CB -0.767 31.725 32.500 -0.014 0.000 0.713 273 K HN 0.551 nan 8.250 nan 0.000 0.444 274 N N -0.663 118.036 118.700 -0.001 0.000 2.550 274 N HA -0.157 4.583 4.740 0.001 0.000 0.186 274 N C 1.420 176.934 175.510 0.006 0.000 1.110 274 N CA 0.659 53.680 53.050 -0.048 0.000 0.912 274 N CB -0.019 38.369 38.487 -0.165 0.000 0.968 274 N HN 0.289 nan 8.380 nan 0.000 0.448 275 Y N 2.000 122.290 120.300 -0.016 0.000 2.230 275 Y HA 0.059 4.609 4.550 0.000 0.000 0.294 275 Y C 2.265 178.211 175.900 0.076 0.000 1.120 275 Y CA 0.989 59.125 58.100 0.061 0.000 1.129 275 Y CB 0.059 38.625 38.460 0.177 0.000 1.040 275 Y HN -0.175 nan 8.280 nan 0.000 0.519 276 E N 0.634 120.954 120.200 0.199 0.000 2.153 276 E HA -0.265 4.085 4.350 0.001 0.000 0.194 276 E C 2.013 178.625 176.600 0.020 0.000 0.988 276 E CA 1.181 57.655 56.400 0.123 0.000 0.811 276 E CB -0.266 29.564 29.700 0.216 0.000 0.746 276 E HN 0.656 nan 8.360 nan 0.000 0.466 277 Q N 0.152 119.960 119.800 0.013 0.000 2.030 277 Q HA -0.166 4.174 4.340 0.001 0.000 0.204 277 Q C 2.087 178.065 176.000 -0.036 0.000 0.986 277 Q CA 1.751 57.550 55.803 -0.006 0.000 0.843 277 Q CB -0.078 28.655 28.738 -0.008 0.000 0.904 277 Q HN 0.243 nan 8.270 nan 0.000 0.420 278 A N 0.409 123.184 122.820 -0.075 0.000 1.930 278 A HA -0.139 4.181 4.320 0.001 0.000 0.217 278 A C 2.030 179.554 177.584 -0.099 0.000 1.175 278 A CA 1.046 53.035 52.037 -0.080 0.000 0.627 278 A CB -0.599 18.342 19.000 -0.098 0.000 0.815 278 A HN 0.407 nan 8.150 nan 0.000 0.443 279 L N -1.081 120.033 121.223 -0.181 0.000 2.056 279 L HA -0.168 4.172 4.340 0.001 0.000 0.207 279 L C 3.251 180.083 176.870 -0.064 0.000 1.078 279 L CA 1.352 56.099 54.840 -0.155 0.000 0.749 279 L CB -0.531 41.396 42.059 -0.220 0.000 0.901 279 L HN 0.498 nan 8.230 nan 0.000 0.433 280 R N 0.405 120.882 120.500 -0.037 0.000 2.276 280 R HA -0.030 4.310 4.340 0.001 0.000 0.203 280 R C 1.082 177.385 176.300 0.006 0.000 1.017 280 R CA 0.435 56.533 56.100 -0.004 0.000 1.010 280 R CB -1.236 29.070 30.300 0.010 0.000 0.900 280 R HN 0.372 nan 8.270 nan 0.000 0.469 281 E N 2.286 122.487 120.200 0.003 0.000 2.251 281 E HA -0.058 4.292 4.350 0.001 0.000 0.254 281 E C -0.054 176.571 176.600 0.042 0.000 1.191 281 E CA 0.408 56.821 56.400 0.021 0.000 1.026 281 E CB -0.504 29.208 29.700 0.021 0.000 1.095 281 E HN 0.550 nan 8.360 nan 0.000 0.446 282 T N 0.876 115.459 114.554 0.048 0.000 2.884 282 T HA 0.397 4.747 4.350 0.001 0.000 0.298 282 T C -0.071 174.710 174.700 0.136 0.000 0.998 282 T CA -0.385 61.764 62.100 0.082 0.000 1.124 282 T CB 0.798 69.703 68.868 0.061 0.000 0.931 282 T HN 0.210 nan 8.240 nan 0.000 0.531 292 V N 1.411 121.424 119.914 0.164 0.000 2.525 292 V HA 0.908 5.028 4.120 0.001 0.000 0.299 292 V C -0.198 175.954 176.094 0.097 0.000 1.034 292 V CA -0.298 62.070 62.300 0.114 0.000 0.863 292 V CB 1.585 33.460 31.823 0.086 0.000 0.999 292 V HN 0.689 nan 8.190 nan 0.000 0.423 293 S N 4.946 120.692 115.700 0.076 0.000 2.624 293 S HA 0.399 4.869 4.470 0.001 0.000 0.263 293 S C 0.915 175.539 174.600 0.040 0.000 1.287 293 S CA 0.079 58.310 58.200 0.052 0.000 0.990 293 S CB 1.286 64.504 63.200 0.030 0.000 0.950 293 S HN 0.992 nan 8.310 nan 0.000 0.561 294 M N 0.657 120.272 119.600 0.025 0.000 2.229 294 M HA 0.043 4.524 4.480 0.001 0.000 0.264 294 M C 2.392 178.641 176.300 -0.084 0.000 1.063 294 M CA 1.257 56.565 55.300 0.013 0.000 1.114 294 M CB -0.291 32.318 32.600 0.014 0.000 1.387 294 M HN 0.853 nan 8.290 nan 0.000 0.420 295 R N -1.000 119.452 120.500 -0.081 0.000 2.070 295 R HA -0.124 4.217 4.340 0.001 0.000 0.233 295 R C 2.095 178.339 176.300 -0.094 0.000 1.137 295 R CA 1.996 58.033 56.100 -0.104 0.000 0.945 295 R CB -0.366 29.900 30.300 -0.057 0.000 0.845 295 R HN 0.314 nan 8.270 nan 0.000 0.430 296 S N 0.910 116.587 115.700 -0.039 0.000 2.400 296 S HA -0.103 4.367 4.470 0.001 0.000 0.232 296 S C 1.831 176.423 174.600 -0.013 0.000 1.025 296 S CA 0.858 59.047 58.200 -0.018 0.000 0.993 296 S CB -0.134 63.080 63.200 0.022 0.000 0.808 296 S HN 0.289 nan 8.310 nan 0.000 0.478 297 L N 0.636 121.865 121.223 0.010 0.000 2.046 297 L HA -0.114 4.227 4.340 0.001 0.000 0.208 297 L C 2.083 178.980 176.870 0.045 0.000 1.077 297 L CA 1.203 56.094 54.840 0.086 0.000 0.747 297 L CB -0.464 41.720 42.059 0.209 0.000 0.896 297 L HN 0.338 nan 8.230 nan 0.000 0.432 298 I N -0.297 120.140 120.570 -0.222 0.000 2.179 298 I HA -0.332 3.839 4.170 0.001 0.000 0.242 298 I C 2.605 178.625 176.117 -0.161 0.000 1.088 298 I CA 1.309 62.365 61.300 -0.406 0.000 1.357 298 I CB -0.263 37.338 38.000 -0.666 0.000 1.051 298 I HN 0.169 nan 8.210 nan 0.000 0.409 299 K N 0.662 120.958 120.400 -0.174 0.000 2.063 299 K HA -0.203 4.118 4.320 0.001 0.000 0.208 299 K C 2.244 178.663 176.600 -0.300 0.000 1.048 299 K CA 1.674 57.803 56.287 -0.263 0.000 0.928 299 K CB -0.092 32.255 32.500 -0.255 0.000 0.713 299 K HN 0.172 nan 8.250 nan 0.000 0.442 300 M N 0.133 119.674 119.600 -0.097 0.000 2.108 300 M HA -0.217 4.263 4.480 0.001 0.000 0.261 300 M C 2.039 178.389 176.300 0.083 0.000 1.066 300 M CA 1.634 56.955 55.300 0.035 0.000 1.107 300 M CB -0.120 32.538 32.600 0.096 0.000 1.356 300 M HN 0.099 nan 8.290 nan 0.000 0.406 301 E N 0.528 120.794 120.200 0.111 0.000 2.150 301 E HA -0.115 4.235 4.350 0.001 0.000 0.193 301 E C 1.731 178.414 176.600 0.138 0.000 0.985 301 E CA 1.147 57.650 56.400 0.173 0.000 0.814 301 E CB -0.229 29.650 29.700 0.298 0.000 0.752 301 E HN 0.478 nan 8.360 nan 0.000 0.466 302 L N -0.724 120.532 121.223 0.055 0.000 2.027 302 L HA -0.158 4.182 4.340 0.001 0.000 0.206 302 L C 2.346 179.286 176.870 0.117 0.000 1.074 302 L CA 1.593 56.463 54.840 0.051 0.000 0.745 302 L CB -0.634 41.404 42.059 -0.035 0.000 0.898 302 L HN 0.312 nan 8.230 nan 0.000 0.433 303 H N -0.218 118.894 119.070 0.070 0.000 2.387 303 H HA -0.178 4.379 4.556 0.000 0.000 0.299 303 H C 2.329 177.683 175.328 0.043 0.000 1.099 303 H CA 1.079 57.159 56.048 0.053 0.000 1.315 303 H CB 0.150 29.940 29.762 0.048 0.000 1.380 303 H HN 0.225 nan 8.280 nan 0.000 0.513 304 K N 0.446 120.960 120.400 0.190 0.000 2.009 304 K HA -0.184 4.137 4.320 0.001 0.000 0.210 304 K C 2.157 178.787 176.600 0.050 0.000 1.049 304 K CA 1.225 57.589 56.287 0.128 0.000 0.929 304 K CB -0.275 32.343 32.500 0.196 0.000 0.714 304 K HN 0.064 nan 8.250 nan 0.000 0.440 305 L N 2.168 123.458 121.223 0.111 0.000 2.021 305 L HA -0.250 4.090 4.340 0.001 0.000 0.215 305 L C 1.870 178.736 176.870 -0.007 0.000 1.074 305 L CA 1.876 56.752 54.840 0.060 0.000 0.760 305 L CB -0.431 41.709 42.059 0.134 0.000 0.889 305 L HN 0.221 nan 8.230 nan 0.000 0.433 306 E N -0.816 119.413 120.200 0.048 0.000 2.085 306 E HA -0.254 4.096 4.350 0.001 0.000 0.194 306 E C 2.173 178.755 176.600 -0.030 0.000 0.994 306 E CA 1.460 57.877 56.400 0.028 0.000 0.801 306 E CB -0.113 29.640 29.700 0.088 0.000 0.743 306 E HN 0.529 nan 8.360 nan 0.000 0.453 307 K N -0.181 120.199 120.400 -0.032 0.000 2.057 307 K HA -0.176 4.145 4.320 0.001 0.000 0.206 307 K C 2.182 178.696 176.600 -0.144 0.000 1.050 307 K CA 1.252 57.498 56.287 -0.069 0.000 0.935 307 K CB -0.270 32.203 32.500 -0.044 0.000 0.715 307 K HN 0.153 nan 8.250 nan 0.000 0.439 308 H N 1.328 120.193 119.070 -0.340 0.000 2.319 308 H HA -0.110 4.446 4.556 0.000 0.000 0.297 308 H C 1.840 176.931 175.328 -0.395 0.000 1.097 308 H CA 1.787 57.524 56.048 -0.518 0.000 1.285 308 H CB -0.207 28.917 29.762 -1.063 0.000 1.368 308 H HN 0.044 nan 8.280 nan 0.000 0.495 309 L N 0.134 121.113 121.223 -0.406 0.000 2.141 309 L HA -0.109 4.231 4.340 0.001 0.000 0.209 309 L C 2.256 178.966 176.870 -0.267 0.000 1.094 309 L CA 1.406 55.923 54.840 -0.539 0.000 0.763 309 L CB -0.318 41.544 42.059 -0.328 0.000 0.908 309 L HN 0.508 nan 8.230 nan 0.000 0.437 310 I N -3.737 116.765 120.570 -0.113 0.000 3.793 310 I HA 0.339 4.509 4.170 0.001 0.000 0.315 310 I C 1.169 177.302 176.117 0.026 0.000 1.275 310 I CA 0.638 61.986 61.300 0.081 0.000 1.214 310 I CB 0.039 38.143 38.000 0.174 0.000 1.018 310 I HN 0.181 nan 8.210 nan 0.000 0.439 311 G N 2.418 111.150 108.800 -0.113 0.000 2.154 311 G HA2 -0.234 3.727 3.960 0.001 0.000 0.186 311 G HA3 -0.234 3.727 3.960 0.001 0.000 0.186 311 G C 0.225 175.067 174.900 -0.097 0.000 1.000 311 G CA 0.176 45.208 45.100 -0.113 0.000 0.664 311 G HN 0.776 nan 8.290 nan 0.000 0.513 312 E N -0.442 119.696 120.200 -0.103 0.000 2.723 312 E HA 0.546 4.896 4.350 0.001 0.000 0.219 312 E C 0.125 176.683 176.600 -0.069 0.000 1.060 312 E CA -0.497 55.862 56.400 -0.068 0.000 1.291 312 E CB 0.582 30.251 29.700 -0.051 0.000 1.265 312 E HN 0.263 nan 8.360 nan 0.000 0.438 313 Q N 0.535 120.280 119.800 -0.091 0.000 2.309 313 Q HA 0.406 4.747 4.340 0.001 0.000 0.273 313 Q C -2.057 173.977 176.000 0.056 0.000 1.040 313 Q CA -0.756 55.014 55.803 -0.056 0.000 0.834 313 Q CB 2.439 31.066 28.738 -0.185 0.000 1.345 313 Q HN 0.174 nan 8.270 nan 0.000 0.414 314 V N 5.624 125.604 119.914 0.109 0.000 2.604 314 V HA 0.661 4.781 4.120 0.001 0.000 0.305 314 V C -0.276 176.024 176.094 0.343 0.000 1.043 314 V CA -0.227 62.208 62.300 0.225 0.000 0.888 314 V CB 1.008 32.911 31.823 0.135 0.000 0.995 314 V HN 0.885 nan 8.190 nan 0.000 0.429 315 F N 2.257 122.196 119.950 -0.018 0.000 2.183 315 F HA -0.249 4.278 4.527 0.000 0.000 0.318 315 F C 1.661 177.452 175.800 -0.016 0.000 1.329 315 F CA 1.554 59.521 58.000 -0.055 0.000 0.912 315 F CB -1.876 37.050 39.000 -0.124 0.000 4.135 315 F HN 0.692 nan 8.300 nan 0.000 0.137 316 G N -0.657 108.290 108.800 0.245 0.000 3.137 316 G HA2 0.551 4.512 3.960 0.001 0.000 0.163 316 G HA3 0.551 4.512 3.960 0.001 0.000 0.163 316 G C -0.454 174.508 174.900 0.105 0.000 1.602 316 G CA 0.521 45.697 45.100 0.126 0.000 1.067 316 G HN 1.386 nan 8.290 nan 0.000 0.568 317 S N -0.855 114.896 115.700 0.084 0.000 2.569 317 S HA 0.570 5.040 4.470 0.001 0.000 0.280 317 S C -0.735 173.901 174.600 0.059 0.000 1.111 317 S CA -0.783 57.455 58.200 0.063 0.000 0.887 317 S CB 2.651 65.877 63.200 0.043 0.000 1.095 317 S HN 0.466 nan 8.310 nan 0.000 0.476 318 E N 0.000 120.227 120.200 0.045 0.000 2.725 318 E HA 0.000 4.350 4.350 0.001 0.000 0.291 318 E CA 0.000 56.421 56.400 0.034 0.000 0.976 318 E CB 0.000 29.714 29.700 0.023 0.000 0.812 318 E HN 0.000 nan 8.360 nan 0.000 0.440