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 3gnn_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIDAVSPLFA DISREYGAAF DAAIARNVAD ALAEDVGSGX XXXXLVPDGA DATA SEQUENCE PRRARVIVRE DAVLCGVPWF DAVVRAVDPS IEVDWRHREG DRMSADSTVC DATA SEQUENCE ELRGPARALL TAERNALNFL QLLSGVASAT RQYVDRIADT RARILDTRKT DATA SEQUENCE LPGLRLAQKY AVRVGGGANQ XXXXXXXXXX XXXXXXXXXG VGEALDAAFA DATA SEQUENCE LNXXVPVQIE VETLDQLRTA LAHGARSVLL DNFTLDMMRD AVRVTEGRAV DATA SEQUENCE LEVSGGVNFD TVRAIAETGV DRISIGALTK DVRATDYSMR IV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.670 174.700 -0.051 0.000 1.109 2 T CA 0.000 62.088 62.100 -0.021 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 3 I N 2.763 123.271 120.570 -0.103 0.000 2.437 3 I HA 0.431 4.577 4.170 -0.040 0.000 0.298 3 I C -0.554 175.505 176.117 -0.096 0.000 0.984 3 I CA -0.546 60.682 61.300 -0.120 0.000 1.214 3 I CB 1.665 39.532 38.000 -0.222 0.000 1.365 3 I HN 0.324 nan 8.210 nan 0.000 0.469 4 D N 4.331 124.706 120.400 -0.042 0.000 2.389 4 D HA 0.411 5.027 4.640 -0.040 0.000 0.247 4 D C 0.838 177.084 176.300 -0.090 0.000 1.128 4 D CA 0.889 54.882 54.000 -0.012 0.000 0.884 4 D CB 0.824 41.669 40.800 0.075 0.000 1.194 4 D HN 0.733 nan 8.370 nan 0.000 0.441 5 A N 1.827 124.590 122.820 -0.095 0.000 3.396 5 A HA -0.200 4.096 4.320 -0.040 0.000 0.267 5 A C 0.550 178.003 177.584 -0.219 0.000 1.139 5 A CA 1.054 52.979 52.037 -0.186 0.000 1.115 5 A CB -2.146 16.622 19.000 -0.388 0.000 1.133 5 A HN 0.442 nan 8.150 nan 0.000 0.920 6 V N 1.302 121.111 119.914 -0.174 0.000 2.732 6 V HA 0.486 4.582 4.120 -0.040 0.000 0.297 6 V C 1.190 177.299 176.094 0.024 0.000 1.060 6 V CA 0.473 62.717 62.300 -0.093 0.000 1.038 6 V CB 1.645 33.345 31.823 -0.204 0.000 1.003 6 V HN 1.018 nan 8.190 nan 0.000 0.481 7 S N 5.370 121.159 115.700 0.148 0.000 2.564 7 S HA 0.223 4.669 4.470 -0.040 0.000 0.278 7 S C -1.269 173.426 174.600 0.159 0.000 1.333 7 S CA -0.962 57.312 58.200 0.123 0.000 1.048 7 S CB 1.050 64.301 63.200 0.085 0.000 0.900 7 S HN 0.612 nan 8.310 nan 0.000 0.505 8 P HA -0.100 nan 4.420 nan 0.000 0.217 8 P C 1.071 178.450 177.300 0.132 0.000 1.148 8 P CA 1.183 64.344 63.100 0.101 0.000 0.828 8 P CB -0.131 31.603 31.700 0.055 0.000 0.783 9 L N -2.965 118.318 121.223 0.100 0.000 2.642 9 L HA -0.094 4.222 4.340 -0.040 0.000 0.236 9 L C 2.173 179.149 176.870 0.176 0.000 1.169 9 L CA 0.454 55.333 54.840 0.067 0.000 0.851 9 L CB -0.889 41.140 42.059 -0.051 0.000 0.968 9 L HN -0.086 nan 8.230 nan 0.000 0.453 10 F N 1.267 121.336 119.950 0.199 0.000 2.102 10 F HA -0.257 4.239 4.527 -0.051 0.000 0.298 10 F C 2.513 178.423 175.800 0.183 0.000 1.105 10 F CA 1.508 59.707 58.000 0.331 0.000 1.239 10 F CB -0.056 39.124 39.000 0.299 0.000 0.991 10 F HN 0.067 nan 8.300 nan 0.000 0.474 11 A N -0.255 122.759 122.820 0.323 0.000 1.972 11 A HA -0.189 4.107 4.320 -0.040 0.000 0.219 11 A C 1.862 179.478 177.584 0.053 0.000 1.169 11 A CA 2.044 54.191 52.037 0.182 0.000 0.635 11 A CB -0.808 18.282 19.000 0.150 0.000 0.810 11 A HN 0.459 nan 8.150 nan 0.000 0.446 12 D N -0.162 120.252 120.400 0.023 0.000 2.137 12 D HA -0.024 4.592 4.640 -0.040 0.000 0.202 12 D C 1.820 178.072 176.300 -0.080 0.000 0.970 12 D CA 0.898 54.884 54.000 -0.023 0.000 0.837 12 D CB -0.387 40.403 40.800 -0.018 0.000 0.981 12 D HN 0.473 nan 8.370 nan 0.000 0.475 13 I N 0.979 121.469 120.570 -0.133 0.000 2.208 13 I HA -0.251 3.895 4.170 -0.040 0.000 0.245 13 I C 2.383 178.276 176.117 -0.374 0.000 1.097 13 I CA 0.922 62.058 61.300 -0.273 0.000 1.363 13 I CB -0.092 37.631 38.000 -0.461 0.000 1.051 13 I HN -0.130 nan 8.210 nan 0.000 0.413 14 S N -0.053 115.439 115.700 -0.347 0.000 2.368 14 S HA -0.199 4.247 4.470 -0.040 0.000 0.225 14 S C 2.133 176.710 174.600 -0.038 0.000 1.030 14 S CA 1.229 59.345 58.200 -0.140 0.000 0.999 14 S CB -0.286 62.913 63.200 -0.001 0.000 0.844 14 S HN 0.355 nan 8.310 nan 0.000 0.459 15 R N 0.869 121.343 120.500 -0.042 0.000 2.092 15 R HA -0.057 4.259 4.340 -0.040 0.000 0.231 15 R C 2.170 178.424 176.300 -0.078 0.000 1.119 15 R CA 1.419 57.499 56.100 -0.035 0.000 0.970 15 R CB -0.143 30.140 30.300 -0.028 0.000 0.864 15 R HN 0.392 nan 8.270 nan 0.000 0.440 16 E N -1.050 119.074 120.200 -0.127 0.000 2.072 16 E HA -0.177 4.149 4.350 -0.040 0.000 0.191 16 E C 0.993 177.370 176.600 -0.372 0.000 0.985 16 E CA 1.385 57.628 56.400 -0.262 0.000 0.801 16 E CB 0.096 29.606 29.700 -0.317 0.000 0.750 16 E HN 0.397 nan 8.360 nan 0.000 0.452 17 Y N -0.782 119.453 120.300 -0.108 0.000 2.449 17 Y HA 0.253 4.781 4.550 -0.036 0.000 0.254 17 Y C 1.185 177.077 175.900 -0.013 0.000 1.140 17 Y CA 0.275 58.339 58.100 -0.060 0.000 1.272 17 Y CB 0.791 39.204 38.460 -0.078 0.000 1.114 17 Y HN 0.155 nan 8.280 nan 0.000 0.525 18 G N 1.093 109.950 108.800 0.094 0.000 2.575 18 G HA2 -0.354 3.582 3.960 -0.040 0.000 0.267 18 G HA3 -0.354 3.582 3.960 -0.040 0.000 0.267 18 G C 1.331 176.302 174.900 0.118 0.000 1.264 18 G CA 0.228 45.378 45.100 0.082 0.000 0.935 18 G HN 0.585 nan 8.290 nan 0.000 0.568 19 A N -0.676 122.194 122.820 0.083 0.000 2.139 19 A HA 0.229 4.525 4.320 -0.040 0.000 0.221 19 A C 2.881 180.513 177.584 0.080 0.000 1.159 19 A CA 3.042 55.121 52.037 0.070 0.000 0.662 19 A CB -0.858 18.169 19.000 0.045 0.000 0.796 19 A HN 2.315 nan 8.150 nan 0.000 0.463 20 A N -1.211 121.678 122.820 0.116 0.000 1.969 20 A HA 0.023 4.319 4.320 -0.040 0.000 0.218 20 A C 1.901 179.574 177.584 0.148 0.000 1.169 20 A CA 1.432 53.542 52.037 0.122 0.000 0.635 20 A CB -0.571 18.522 19.000 0.155 0.000 0.810 20 A HN 0.599 nan 8.150 nan 0.000 0.445 21 F N 1.308 121.246 119.950 -0.019 0.000 2.113 21 F HA -0.114 4.404 4.527 -0.015 0.000 0.297 21 F C 1.737 177.462 175.800 -0.125 0.000 1.103 21 F CA 1.767 59.710 58.000 -0.096 0.000 1.248 21 F CB -0.354 38.558 39.000 -0.146 0.000 0.999 21 F HN 0.232 nan 8.300 nan 0.000 0.475 22 D N 0.273 120.613 120.400 -0.100 0.000 2.117 22 D HA -0.131 4.485 4.640 -0.040 0.000 0.197 22 D C 2.385 178.584 176.300 -0.167 0.000 0.987 22 D CA 1.444 55.322 54.000 -0.204 0.000 0.829 22 D CB -0.680 40.074 40.800 -0.077 0.000 0.961 22 D HN 0.338 nan 8.370 nan 0.000 0.460 23 A N 0.975 123.752 122.820 -0.072 0.000 1.940 23 A HA -0.105 4.191 4.320 -0.040 0.000 0.219 23 A C 2.293 179.843 177.584 -0.058 0.000 1.176 23 A CA 2.294 54.302 52.037 -0.047 0.000 0.631 23 A CB -0.618 18.379 19.000 -0.004 0.000 0.814 23 A HN 0.250 nan 8.150 nan 0.000 0.446 24 A N -0.200 122.584 122.820 -0.060 0.000 1.929 24 A HA 0.019 4.315 4.320 -0.040 0.000 0.216 24 A C 2.096 179.640 177.584 -0.066 0.000 1.176 24 A CA 1.285 53.310 52.037 -0.021 0.000 0.628 24 A CB -0.522 18.510 19.000 0.053 0.000 0.816 24 A HN 0.494 nan 8.150 nan 0.000 0.444 25 I N -0.125 120.270 120.570 -0.292 0.000 2.179 25 I HA -0.289 3.857 4.170 -0.040 0.000 0.242 25 I C 2.991 178.934 176.117 -0.290 0.000 1.088 25 I CA 1.133 62.140 61.300 -0.488 0.000 1.357 25 I CB -0.462 36.980 38.000 -0.929 0.000 1.051 25 I HN 0.357 nan 8.210 nan 0.000 0.409 26 A N 0.817 123.504 122.820 -0.223 0.000 1.908 26 A HA -0.259 4.038 4.320 -0.040 0.000 0.218 26 A C 2.467 180.016 177.584 -0.059 0.000 1.181 26 A CA 1.868 53.823 52.037 -0.136 0.000 0.627 26 A CB -0.689 18.246 19.000 -0.107 0.000 0.818 26 A HN 0.366 nan 8.150 nan 0.000 0.445 27 R N -0.121 120.364 120.500 -0.026 0.000 2.081 27 R HA -0.138 4.178 4.340 -0.040 0.000 0.235 27 R C 1.927 178.268 176.300 0.069 0.000 1.131 27 R CA 1.823 57.937 56.100 0.022 0.000 0.960 27 R CB -0.433 29.887 30.300 0.033 0.000 0.856 27 R HN 0.735 nan 8.270 nan 0.000 0.436 28 N N -0.597 118.166 118.700 0.105 0.000 2.120 28 N HA -0.139 4.577 4.740 -0.040 0.000 0.188 28 N C 1.719 177.378 175.510 0.249 0.000 1.024 28 N CA 1.199 54.397 53.050 0.248 0.000 0.852 28 N CB 0.100 38.822 38.487 0.392 0.000 1.003 28 N HN 0.005 nan 8.380 nan 0.000 0.424 29 V N 1.339 121.287 119.914 0.057 0.000 2.307 29 V HA -0.183 3.913 4.120 -0.040 0.000 0.245 29 V C 2.362 178.494 176.094 0.064 0.000 1.045 29 V CA 1.789 64.105 62.300 0.026 0.000 1.024 29 V CB -0.825 30.939 31.823 -0.098 0.000 0.651 29 V HN 0.327 nan 8.190 nan 0.000 0.449 30 A N 0.037 122.878 122.820 0.035 0.000 1.917 30 A HA -0.304 3.992 4.320 -0.040 0.000 0.219 30 A C 1.982 179.603 177.584 0.061 0.000 1.182 30 A CA 2.317 54.375 52.037 0.035 0.000 0.633 30 A CB -0.709 18.304 19.000 0.020 0.000 0.819 30 A HN 0.549 nan 8.150 nan 0.000 0.448 31 D N -0.116 120.338 120.400 0.091 0.000 2.097 31 D HA -0.056 4.561 4.640 -0.040 0.000 0.195 31 D C 2.294 178.652 176.300 0.098 0.000 0.989 31 D CA 1.676 55.731 54.000 0.090 0.000 0.827 31 D CB -0.564 40.304 40.800 0.112 0.000 0.966 31 D HN 0.421 nan 8.370 nan 0.000 0.456 32 A N 0.341 123.259 122.820 0.163 0.000 1.908 32 A HA -0.152 4.144 4.320 -0.040 0.000 0.218 32 A C 2.145 179.784 177.584 0.090 0.000 1.181 32 A CA 1.089 53.215 52.037 0.148 0.000 0.627 32 A CB -0.605 18.597 19.000 0.336 0.000 0.818 32 A HN 0.153 nan 8.150 nan 0.000 0.445 33 L N -0.580 120.691 121.223 0.080 0.000 2.109 33 L HA -0.018 4.298 4.340 -0.040 0.000 0.207 33 L C 2.958 179.846 176.870 0.030 0.000 1.086 33 L CA 1.646 56.512 54.840 0.043 0.000 0.760 33 L CB -0.929 41.146 42.059 0.027 0.000 0.910 33 L HN 0.379 nan 8.230 nan 0.000 0.437 34 A N -0.058 122.781 122.820 0.032 0.000 1.940 34 A HA -0.254 4.043 4.320 -0.040 0.000 0.219 34 A C 2.253 179.848 177.584 0.018 0.000 1.176 34 A CA 1.946 53.996 52.037 0.022 0.000 0.631 34 A CB -0.571 18.443 19.000 0.023 0.000 0.814 34 A HN 0.631 nan 8.150 nan 0.000 0.446 35 E N -0.593 119.619 120.200 0.020 0.000 2.299 35 E HA -0.151 4.175 4.350 -0.040 0.000 0.193 35 E C 1.383 177.988 176.600 0.009 0.000 0.998 35 E CA 1.004 57.411 56.400 0.012 0.000 0.851 35 E CB -0.304 29.400 29.700 0.007 0.000 0.795 35 E HN 0.484 nan 8.360 nan 0.000 0.492 36 D N 0.933 121.341 120.400 0.013 0.000 2.144 36 D HA -0.144 4.472 4.640 -0.040 0.000 0.199 36 D C 1.949 178.252 176.300 0.006 0.000 0.984 36 D CA 1.339 55.344 54.000 0.009 0.000 0.834 36 D CB 0.152 40.960 40.800 0.012 0.000 0.955 36 D HN 0.130 nan 8.370 nan 0.000 0.465 37 V N -0.259 119.659 119.914 0.007 0.000 2.453 37 V HA 0.024 4.120 4.120 -0.040 0.000 0.247 37 V C 2.350 178.446 176.094 0.004 0.000 1.048 37 V CA 1.740 64.043 62.300 0.005 0.000 1.049 37 V CB -0.493 31.333 31.823 0.005 0.000 0.672 37 V HN 0.372 nan 8.190 nan 0.000 0.457 38 G N -0.177 108.626 108.800 0.005 0.000 2.437 38 G HA2 -0.103 3.833 3.960 -0.040 0.000 0.212 38 G HA3 -0.103 3.833 3.960 -0.040 0.000 0.212 38 G C 1.474 176.375 174.900 0.002 0.000 1.174 38 G CA 0.971 46.073 45.100 0.004 0.000 0.811 38 G HN 0.601 nan 8.290 nan 0.000 0.537 39 S N 0.247 115.948 115.700 0.002 0.000 2.559 39 S HA 0.414 4.860 4.470 -0.040 0.000 0.226 39 S C 1.262 175.862 174.600 -0.000 0.000 1.000 39 S CA 0.060 58.260 58.200 0.000 0.000 0.948 39 S CB 0.769 63.968 63.200 -0.002 0.000 0.870 39 S HN 0.510 nan 8.310 nan 0.000 0.497 47 V N 1.815 121.729 119.914 -0.001 0.000 2.435 47 V HA 0.472 4.568 4.120 -0.040 0.000 0.290 47 V C -2.037 174.056 176.094 -0.002 0.000 1.030 47 V CA -1.585 60.715 62.300 -0.001 0.000 0.881 47 V CB 1.417 33.240 31.823 -0.001 0.000 0.983 47 V HN 0.540 nan 8.190 nan 0.000 0.445 48 P HA 0.108 nan 4.420 nan 0.000 0.271 48 P C 0.367 177.664 177.300 -0.004 0.000 1.216 48 P CA 0.057 63.155 63.100 -0.003 0.000 0.771 48 P CB 1.116 32.814 31.700 -0.002 0.000 0.864 49 D N 3.937 124.334 120.400 -0.004 0.000 2.119 49 D HA -0.136 4.480 4.640 -0.040 0.000 0.199 49 D C 0.939 177.236 176.300 -0.006 0.000 0.987 49 D CA 1.773 55.770 54.000 -0.006 0.000 0.858 49 D CB -0.889 39.907 40.800 -0.006 0.000 1.008 49 D HN 0.603 nan 8.370 nan 0.000 0.450 50 G N 0.944 109.741 108.800 -0.005 0.000 2.167 50 G HA2 0.169 4.105 3.960 -0.040 0.000 0.233 50 G HA3 0.169 4.105 3.960 -0.040 0.000 0.233 50 G C 0.381 175.278 174.900 -0.006 0.000 0.493 50 G CA 1.294 46.391 45.100 -0.005 0.000 1.034 50 G HN 1.270 nan 8.290 nan 0.000 0.410 51 A N 1.953 124.769 122.820 -0.007 0.000 2.436 51 A HA 0.193 4.489 4.320 -0.040 0.000 0.686 51 A C -2.110 175.469 177.584 -0.008 0.000 0.139 51 A CA 0.033 52.066 52.037 -0.007 0.000 0.025 51 A CB -1.043 17.953 19.000 -0.006 0.000 3.974 51 A HN 1.089 nan 8.150 nan 0.000 0.548 52 P HA 0.446 nan 4.420 nan 0.000 0.268 52 P C -0.275 177.019 177.300 -0.010 0.000 1.204 52 P CA 0.050 63.143 63.100 -0.011 0.000 0.768 52 P CB 0.485 32.178 31.700 -0.011 0.000 0.842 53 R N 1.563 122.056 120.500 -0.011 0.000 2.902 53 R HA 0.856 5.173 4.340 -0.040 0.000 0.258 53 R C 0.302 176.594 176.300 -0.013 0.000 1.071 53 R CA -0.893 55.201 56.100 -0.010 0.000 1.024 53 R CB 0.578 30.873 30.300 -0.007 0.000 1.184 53 R HN 0.340 nan 8.270 nan 0.000 0.492 54 R N 0.036 120.528 120.500 -0.013 0.000 2.514 54 R HA 0.823 5.139 4.340 -0.040 0.000 0.301 54 R C -0.639 175.653 176.300 -0.015 0.000 0.962 54 R CA -0.335 55.754 56.100 -0.018 0.000 0.882 54 R CB 1.409 31.698 30.300 -0.018 0.000 1.143 54 R HN 0.852 nan 8.270 nan 0.000 0.452 55 A N 1.338 124.147 122.820 -0.019 0.000 2.423 55 A HA 0.894 5.190 4.320 -0.040 0.000 0.304 55 A C -0.523 177.047 177.584 -0.023 0.000 1.104 55 A CA -0.891 51.139 52.037 -0.011 0.000 0.757 55 A CB 1.621 20.621 19.000 0.000 0.000 1.313 55 A HN 0.778 nan 8.150 nan 0.000 0.423 56 R N 0.721 121.213 120.500 -0.012 0.000 2.513 56 R HA 0.585 4.901 4.340 -0.040 0.000 0.301 56 R C -1.762 174.538 176.300 -0.001 0.000 0.968 56 R CA -0.359 55.729 56.100 -0.020 0.000 0.872 56 R CB 1.867 32.161 30.300 -0.009 0.000 1.177 56 R HN 0.522 nan 8.270 nan 0.000 0.444 57 V N 6.233 126.131 119.914 -0.027 0.000 2.432 57 V HA 0.358 4.455 4.120 -0.040 0.000 0.275 57 V C 0.140 176.283 176.094 0.082 0.000 1.043 57 V CA -0.490 61.817 62.300 0.011 0.000 0.925 57 V CB 1.289 33.053 31.823 -0.098 0.000 0.985 57 V HN 0.594 nan 8.190 nan 0.000 0.466 58 I N 5.131 125.787 120.570 0.143 0.000 2.441 58 I HA 0.404 4.550 4.170 -0.040 0.000 0.295 58 I C 0.062 176.327 176.117 0.247 0.000 0.994 58 I CA -0.640 60.757 61.300 0.161 0.000 1.144 58 I CB 1.756 39.815 38.000 0.098 0.000 1.314 58 I HN 0.316 nan 8.210 nan 0.000 0.445 59 V N 7.390 127.415 119.914 0.184 0.000 2.546 59 V HA 0.325 4.421 4.120 -0.040 0.000 0.284 59 V C 1.094 177.149 176.094 -0.066 0.000 1.050 59 V CA -0.161 62.109 62.300 -0.049 0.000 0.981 59 V CB 1.289 33.033 31.823 -0.131 0.000 0.990 59 V HN 0.760 nan 8.190 nan 0.000 0.474 60 R N 3.759 124.182 120.500 -0.127 0.000 2.432 60 R HA 0.282 4.598 4.340 -0.040 0.000 0.260 60 R C 0.085 176.338 176.300 -0.078 0.000 0.935 60 R CA 0.044 56.104 56.100 -0.067 0.000 1.080 60 R CB 0.395 30.670 30.300 -0.042 0.000 1.155 60 R HN 0.904 nan 8.270 nan 0.000 0.531 61 E N -0.465 119.665 120.200 -0.117 0.000 2.454 61 E HA 0.184 4.510 4.350 -0.040 0.000 0.279 61 E C -1.573 174.965 176.600 -0.103 0.000 1.029 61 E CA -0.989 55.356 56.400 -0.091 0.000 0.831 61 E CB 0.835 30.483 29.700 -0.086 0.000 1.405 61 E HN -0.238 nan 8.360 nan 0.000 0.463 62 D N 0.322 120.674 120.400 -0.079 0.000 2.493 62 D HA 0.457 5.073 4.640 -0.040 0.000 0.240 62 D C -0.589 175.655 176.300 -0.092 0.000 1.142 62 D CA 0.829 54.781 54.000 -0.079 0.000 0.872 62 D CB 1.130 41.891 40.800 -0.065 0.000 1.173 62 D HN 0.691 nan 8.370 nan 0.000 0.467 63 A N 1.510 124.273 122.820 -0.095 0.000 2.605 63 A HA 0.480 4.776 4.320 -0.040 0.000 0.294 63 A C -1.120 176.428 177.584 -0.059 0.000 1.062 63 A CA -0.818 51.170 52.037 -0.081 0.000 0.682 63 A CB 1.042 19.962 19.000 -0.133 0.000 1.278 63 A HN 0.263 nan 8.150 nan 0.000 0.410 64 V N 1.912 121.812 119.914 -0.022 0.000 2.498 64 V HA 0.333 4.430 4.120 -0.040 0.000 0.279 64 V C 0.193 176.312 176.094 0.043 0.000 1.048 64 V CA -0.349 61.948 62.300 -0.005 0.000 0.967 64 V CB 1.115 32.941 31.823 0.006 0.000 0.988 64 V HN 0.819 nan 8.190 nan 0.000 0.473 65 L N 6.049 127.298 121.223 0.044 0.000 2.360 65 L HA 0.494 4.810 4.340 -0.040 0.000 0.276 65 L C -0.290 176.633 176.870 0.088 0.000 1.121 65 L CA 0.665 55.567 54.840 0.104 0.000 0.845 65 L CB 0.583 42.688 42.059 0.077 0.000 1.143 65 L HN 0.864 nan 8.230 nan 0.000 0.452 66 C N 3.846 123.222 119.300 0.127 0.000 2.985 66 C HA 0.762 5.198 4.460 -0.040 0.000 0.332 66 C C 0.527 175.621 174.990 0.173 0.000 1.164 66 C CA 0.296 59.404 59.018 0.151 0.000 1.347 66 C CB 0.952 28.783 27.740 0.152 0.000 1.764 66 C HN 1.220 nan 8.230 nan 0.000 0.489 67 G N 3.291 112.240 108.800 0.249 0.000 2.155 67 G HA2 -0.136 3.800 3.960 -0.040 0.000 0.130 67 G HA3 -0.136 3.800 3.960 -0.040 0.000 0.130 67 G C 0.374 175.482 174.900 0.347 0.000 1.027 67 G CA 0.405 45.696 45.100 0.318 0.000 0.705 67 G HN 1.034 nan 8.290 nan 0.000 0.496 68 V N 0.997 120.966 119.914 0.091 0.000 2.332 68 V HA -0.113 3.983 4.120 -0.040 0.000 0.248 68 V C 0.687 176.809 176.094 0.048 0.000 1.055 68 V CA 2.741 64.951 62.300 -0.150 0.000 1.038 68 V CB -0.803 30.635 31.823 -0.641 0.000 0.651 68 V HN 0.348 nan 8.190 nan 0.000 0.450 69 P HA -0.149 nan 4.420 nan 0.000 0.218 69 P C 1.528 178.640 177.300 -0.314 0.000 1.148 69 P CA 1.585 64.525 63.100 -0.266 0.000 0.822 69 P CB -0.057 31.350 31.700 -0.489 0.000 0.784 70 W N -2.057 119.140 121.300 -0.173 0.000 2.480 70 W HA 0.035 4.670 4.660 -0.040 0.000 0.299 70 W C 2.188 178.591 176.519 -0.194 0.000 1.187 70 W CA 0.267 57.400 57.345 -0.353 0.000 1.347 70 W CB -1.313 27.816 29.460 -0.552 0.000 1.121 70 W HN -0.074 nan 8.180 nan 0.000 0.533 71 F N 2.297 122.362 119.950 0.192 0.000 2.091 71 F HA -0.290 4.218 4.527 -0.031 0.000 0.299 71 F C 1.928 177.823 175.800 0.159 0.000 1.103 71 F CA 2.217 60.353 58.000 0.227 0.000 1.228 71 F CB -0.409 38.827 39.000 0.393 0.000 0.984 71 F HN -0.263 nan 8.300 nan 0.000 0.477 72 D N 0.132 120.743 120.400 0.352 0.000 2.117 72 D HA -0.102 4.514 4.640 -0.040 0.000 0.198 72 D C 2.341 178.635 176.300 -0.010 0.000 0.982 72 D CA 1.397 55.524 54.000 0.212 0.000 0.828 72 D CB -0.673 40.231 40.800 0.173 0.000 0.967 72 D HN 0.364 nan 8.370 nan 0.000 0.464 73 A N 0.483 123.241 122.820 -0.104 0.000 1.969 73 A HA -0.105 4.192 4.320 -0.040 0.000 0.218 73 A C 2.450 179.941 177.584 -0.155 0.000 1.169 73 A CA 1.022 52.954 52.037 -0.174 0.000 0.635 73 A CB -0.546 18.281 19.000 -0.289 0.000 0.810 73 A HN 0.143 nan 8.150 nan 0.000 0.445 74 V N -0.617 119.197 119.914 -0.166 0.000 2.307 74 V HA -0.197 3.899 4.120 -0.040 0.000 0.245 74 V C 2.540 178.551 176.094 -0.138 0.000 1.045 74 V CA 1.810 64.031 62.300 -0.132 0.000 1.024 74 V CB -0.817 30.951 31.823 -0.091 0.000 0.651 74 V HN 0.348 nan 8.190 nan 0.000 0.449 75 V N 0.011 119.805 119.914 -0.200 0.000 2.287 75 V HA -0.313 3.783 4.120 -0.040 0.000 0.248 75 V C 2.608 178.644 176.094 -0.097 0.000 1.053 75 V CA 2.538 64.733 62.300 -0.174 0.000 1.027 75 V CB -0.746 30.953 31.823 -0.206 0.000 0.646 75 V HN 0.469 nan 8.190 nan 0.000 0.447 76 R N -0.238 120.214 120.500 -0.080 0.000 2.105 76 R HA -0.171 4.145 4.340 -0.040 0.000 0.239 76 R C 2.232 178.498 176.300 -0.058 0.000 1.135 76 R CA 1.622 57.686 56.100 -0.060 0.000 0.967 76 R CB -0.387 29.877 30.300 -0.061 0.000 0.861 76 R HN 0.537 nan 8.270 nan 0.000 0.442 77 A N -0.310 122.471 122.820 -0.066 0.000 1.929 77 A HA -0.048 4.248 4.320 -0.040 0.000 0.216 77 A C 2.156 179.714 177.584 -0.043 0.000 1.176 77 A CA 1.126 53.131 52.037 -0.053 0.000 0.628 77 A CB -0.197 18.770 19.000 -0.054 0.000 0.816 77 A HN 0.206 nan 8.150 nan 0.000 0.444 78 V N -0.063 119.821 119.914 -0.049 0.000 2.453 78 V HA -0.027 4.069 4.120 -0.040 0.000 0.247 78 V C 0.449 176.521 176.094 -0.037 0.000 1.048 78 V CA 1.869 64.144 62.300 -0.041 0.000 1.049 78 V CB -0.370 31.423 31.823 -0.049 0.000 0.672 78 V HN 0.688 nan 8.190 nan 0.000 0.457 79 D N -1.422 118.953 120.400 -0.041 0.000 2.369 79 D HA 0.158 4.774 4.640 -0.040 0.000 0.212 79 D C -2.654 173.626 176.300 -0.034 0.000 1.326 79 D CA -1.073 52.907 54.000 -0.033 0.000 0.933 79 D CB 1.719 42.501 40.800 -0.031 0.000 1.516 79 D HN 0.038 nan 8.370 nan 0.000 0.557 80 P HA 0.124 nan 4.420 nan 0.000 0.249 80 P C 0.689 177.975 177.300 -0.023 0.000 1.241 80 P CA 0.167 63.250 63.100 -0.029 0.000 0.781 80 P CB 0.406 32.089 31.700 -0.028 0.000 1.088 81 S N -0.599 115.088 115.700 -0.022 0.000 2.503 81 S HA 0.151 4.597 4.470 -0.040 0.000 0.217 81 S C 1.045 175.633 174.600 -0.020 0.000 0.999 81 S CA -0.223 57.966 58.200 -0.019 0.000 0.914 81 S CB -0.321 62.869 63.200 -0.017 0.000 0.782 81 S HN 0.153 nan 8.310 nan 0.000 0.520 82 I N 2.674 123.229 120.570 -0.025 0.000 2.683 82 I HA 0.013 4.159 4.170 -0.040 0.000 0.286 82 I C 0.607 176.711 176.117 -0.022 0.000 1.175 82 I CA 0.372 61.656 61.300 -0.027 0.000 1.429 82 I CB 0.328 38.306 38.000 -0.036 0.000 1.371 82 I HN 0.193 nan 8.210 nan 0.000 0.569 83 E N 5.872 126.058 120.200 -0.025 0.000 2.197 83 E HA 0.444 4.770 4.350 -0.040 0.000 0.281 83 E C -1.420 175.152 176.600 -0.046 0.000 0.995 83 E CA -0.646 55.739 56.400 -0.024 0.000 0.808 83 E CB 1.554 31.239 29.700 -0.025 0.000 1.093 83 E HN 0.341 nan 8.360 nan 0.000 0.394 84 V N 4.861 124.746 119.914 -0.049 0.000 2.448 84 V HA 0.298 4.394 4.120 -0.040 0.000 0.295 84 V C -0.646 175.320 176.094 -0.215 0.000 1.025 84 V CA -0.809 61.399 62.300 -0.153 0.000 0.859 84 V CB 1.737 33.499 31.823 -0.101 0.000 0.988 84 V HN 0.691 nan 8.190 nan 0.000 0.431 85 D N 3.777 124.001 120.400 -0.295 0.000 2.481 85 D HA 0.307 4.923 4.640 -0.040 0.000 0.246 85 D C -0.951 175.190 176.300 -0.264 0.000 1.109 85 D CA -0.182 53.707 54.000 -0.185 0.000 0.845 85 D CB 1.859 42.608 40.800 -0.085 0.000 1.160 85 D HN 0.453 nan 8.370 nan 0.000 0.534 86 W N 1.509 122.801 121.300 -0.014 0.000 2.315 86 W HA 0.247 4.878 4.660 -0.048 0.000 0.316 86 W C 1.505 178.001 176.519 -0.038 0.000 1.211 86 W CA -0.753 56.578 57.345 -0.024 0.000 1.201 86 W CB 1.029 30.483 29.460 -0.010 0.000 1.184 86 W HN 0.094 nan 8.180 nan 0.000 0.544 87 R N 1.220 121.812 120.500 0.152 0.000 2.312 87 R HA 0.155 4.471 4.340 -0.040 0.000 0.205 87 R C -0.185 176.017 176.300 -0.163 0.000 0.904 87 R CA 0.325 56.402 56.100 -0.038 0.000 1.052 87 R CB -0.437 29.786 30.300 -0.129 0.000 1.014 87 R HN 0.445 nan 8.270 nan 0.000 0.503 88 H N -0.085 119.100 119.070 0.193 0.000 2.961 88 H HA 0.438 4.970 4.556 -0.041 0.000 0.371 88 H C -0.222 175.157 175.328 0.085 0.000 1.190 88 H CA -0.697 55.427 56.048 0.127 0.000 1.138 88 H CB 2.015 31.854 29.762 0.129 0.000 1.816 88 H HN -0.180 nan 8.280 nan 0.000 0.551 89 R N 0.778 121.384 120.500 0.177 0.000 2.643 89 R HA 0.271 4.587 4.340 -0.040 0.000 0.272 89 R C -0.068 176.240 176.300 0.012 0.000 0.995 89 R CA -0.865 55.258 56.100 0.039 0.000 1.032 89 R CB 1.523 31.844 30.300 0.034 0.000 1.126 89 R HN 0.520 nan 8.270 nan 0.000 0.505 90 E N 0.420 120.594 120.200 -0.044 0.000 2.465 90 E HA 0.036 4.362 4.350 -0.040 0.000 0.260 90 E C 0.658 177.265 176.600 0.011 0.000 0.980 90 E CA 1.007 57.403 56.400 -0.007 0.000 0.927 90 E CB 0.455 30.179 29.700 0.040 0.000 0.934 90 E HN 0.898 nan 8.360 nan 0.000 0.459 91 G N 3.208 112.014 108.800 0.011 0.000 2.195 91 G HA2 -0.205 3.731 3.960 -0.040 0.000 0.224 91 G HA3 -0.205 3.731 3.960 -0.040 0.000 0.224 91 G C -0.095 174.804 174.900 -0.002 0.000 0.990 91 G CA -0.166 44.935 45.100 0.002 0.000 0.639 91 G HN 0.553 nan 8.290 nan 0.000 0.514 92 D N 0.711 121.110 120.400 -0.003 0.000 2.372 92 D HA 0.486 5.102 4.640 -0.040 0.000 0.243 92 D C 0.946 177.203 176.300 -0.071 0.000 1.121 92 D CA 0.089 54.075 54.000 -0.023 0.000 0.898 92 D CB 0.433 41.220 40.800 -0.023 0.000 1.202 92 D HN 0.357 nan 8.370 nan 0.000 0.428 93 R N 2.054 122.511 120.500 -0.073 0.000 2.198 93 R HA 0.395 4.711 4.340 -0.040 0.000 0.339 93 R C -0.184 176.034 176.300 -0.136 0.000 1.020 93 R CA -0.301 55.749 56.100 -0.083 0.000 0.864 93 R CB 0.723 30.994 30.300 -0.049 0.000 1.105 93 R HN 0.300 nan 8.270 nan 0.000 0.463 94 M N 1.436 120.926 119.600 -0.182 0.000 2.404 94 M HA 0.326 4.783 4.480 -0.040 0.000 0.338 94 M C -0.053 176.180 176.300 -0.112 0.000 1.150 94 M CA -0.661 54.491 55.300 -0.246 0.000 1.016 94 M CB 2.226 34.622 32.600 -0.340 0.000 1.672 94 M HN 0.510 nan 8.290 nan 0.000 0.448 95 S N 1.148 116.813 115.700 -0.057 0.000 2.616 95 S HA 0.723 5.169 4.470 -0.040 0.000 0.277 95 S C 0.132 174.720 174.600 -0.021 0.000 1.234 95 S CA -1.189 56.993 58.200 -0.030 0.000 1.028 95 S CB 1.353 64.550 63.200 -0.006 0.000 0.988 95 S HN 0.827 nan 8.310 nan 0.000 0.522 96 A N 1.414 124.217 122.820 -0.028 0.000 2.609 96 A HA 0.229 4.526 4.320 -0.040 0.000 0.232 96 A C 0.753 178.336 177.584 -0.001 0.000 1.041 96 A CA 0.488 52.510 52.037 -0.026 0.000 0.753 96 A CB -0.794 18.190 19.000 -0.025 0.000 0.966 96 A HN 0.974 nan 8.150 nan 0.000 0.510 97 D N -1.024 119.378 120.400 0.004 0.000 2.911 97 D HA -0.164 4.452 4.640 -0.040 0.000 0.199 97 D C 0.533 176.863 176.300 0.050 0.000 1.041 97 D CA 1.782 55.796 54.000 0.024 0.000 1.013 97 D CB -1.785 39.026 40.800 0.018 0.000 1.093 97 D HN 1.119 nan 8.370 nan 0.000 0.431 98 S N -0.848 114.895 115.700 0.071 0.000 2.617 98 S HA 0.502 4.948 4.470 -0.040 0.000 0.269 98 S C 0.325 175.012 174.600 0.145 0.000 1.292 98 S CA -0.120 58.151 58.200 0.118 0.000 1.010 98 S CB 1.908 65.218 63.200 0.183 0.000 0.944 98 S HN 0.030 nan 8.310 nan 0.000 0.536 99 T N 2.137 116.771 114.554 0.134 0.000 2.817 99 T HA 0.336 4.662 4.350 -0.040 0.000 0.293 99 T C 1.214 176.014 174.700 0.167 0.000 0.964 99 T CA -0.104 62.060 62.100 0.106 0.000 1.085 99 T CB 1.143 70.034 68.868 0.039 0.000 0.921 99 T HN 0.869 nan 8.240 nan 0.000 0.502 100 V N 2.312 122.331 119.914 0.174 0.000 2.795 100 V HA 0.310 4.406 4.120 -0.040 0.000 0.243 100 V C 0.638 176.796 176.094 0.106 0.000 1.069 100 V CA 0.725 63.178 62.300 0.256 0.000 1.089 100 V CB -0.279 31.740 31.823 0.327 0.000 0.756 100 V HN 1.001 nan 8.190 nan 0.000 0.471 101 C N -0.996 118.228 119.300 -0.127 0.000 3.311 101 C HA 0.763 5.199 4.460 -0.040 0.000 0.325 101 C C -0.730 174.093 174.990 -0.277 0.000 1.352 101 C CA -0.774 58.025 59.018 -0.366 0.000 1.308 101 C CB 0.996 28.074 27.740 -1.103 0.000 1.619 101 C HN 0.662 nan 8.230 nan 0.000 0.469 102 E N 0.457 120.499 120.200 -0.263 0.000 2.212 102 E HA 0.788 5.114 4.350 -0.040 0.000 0.268 102 E C -1.629 174.869 176.600 -0.170 0.000 0.902 102 E CA -0.564 55.739 56.400 -0.162 0.000 0.779 102 E CB 1.402 31.041 29.700 -0.102 0.000 1.172 102 E HN 0.611 nan 8.360 nan 0.000 0.409 103 L N 3.078 124.239 121.223 -0.104 0.000 2.342 103 L HA 0.588 4.904 4.340 -0.040 0.000 0.271 103 L C -0.388 176.453 176.870 -0.048 0.000 1.008 103 L CA -0.507 54.289 54.840 -0.072 0.000 0.818 103 L CB 1.842 43.882 42.059 -0.033 0.000 1.296 103 L HN 0.459 nan 8.230 nan 0.000 0.427 104 R N 0.771 121.246 120.500 -0.041 0.000 2.561 104 R HA 0.879 5.195 4.340 -0.040 0.000 0.297 104 R C -0.578 175.706 176.300 -0.026 0.000 0.969 104 R CA -0.780 55.302 56.100 -0.030 0.000 0.879 104 R CB 2.234 32.517 30.300 -0.028 0.000 1.178 104 R HN 0.861 nan 8.270 nan 0.000 0.445 105 G N 2.504 111.291 108.800 -0.021 0.000 2.325 105 G HA2 0.199 4.135 3.960 -0.040 0.000 0.297 105 G HA3 0.199 4.135 3.960 -0.040 0.000 0.297 105 G C -3.166 171.724 174.900 -0.016 0.000 1.448 105 G CA -1.064 44.024 45.100 -0.020 0.000 0.838 105 G HN 0.247 nan 8.290 nan 0.000 0.579 106 P HA 0.293 nan 4.420 nan 0.000 0.265 106 P C 1.043 178.336 177.300 -0.012 0.000 1.187 106 P CA 0.737 63.830 63.100 -0.013 0.000 0.766 106 P CB 1.000 32.693 31.700 -0.012 0.000 0.820 107 A N 4.037 126.851 122.820 -0.009 0.000 1.978 107 A HA -0.240 4.057 4.320 -0.040 0.000 0.220 107 A C 2.296 179.876 177.584 -0.007 0.000 1.170 107 A CA 1.725 53.758 52.037 -0.007 0.000 0.636 107 A CB -0.898 18.099 19.000 -0.005 0.000 0.810 107 A HN 0.563 nan 8.150 nan 0.000 0.448 108 R N -0.494 120.002 120.500 -0.008 0.000 2.057 108 R HA -0.021 4.295 4.340 -0.040 0.000 0.229 108 R C 2.371 178.663 176.300 -0.012 0.000 1.136 108 R CA 1.404 57.499 56.100 -0.008 0.000 0.952 108 R CB -0.507 29.788 30.300 -0.008 0.000 0.848 108 R HN 0.384 nan 8.270 nan 0.000 0.430 109 A N 1.477 124.287 122.820 -0.016 0.000 1.903 109 A HA -0.213 4.083 4.320 -0.040 0.000 0.219 109 A C 2.233 179.801 177.584 -0.027 0.000 1.191 109 A CA 1.796 53.819 52.037 -0.023 0.000 0.638 109 A CB -0.824 18.161 19.000 -0.024 0.000 0.823 109 A HN 0.397 nan 8.150 nan 0.000 0.451 110 L N -1.578 119.633 121.223 -0.021 0.000 2.083 110 L HA -0.174 4.142 4.340 -0.040 0.000 0.209 110 L C 2.497 179.360 176.870 -0.012 0.000 1.083 110 L CA 0.857 55.685 54.840 -0.019 0.000 0.752 110 L CB -0.520 41.533 42.059 -0.010 0.000 0.899 110 L HN 0.308 nan 8.230 nan 0.000 0.433 111 L N -0.731 120.488 121.223 -0.008 0.000 2.141 111 L HA -0.140 4.176 4.340 -0.040 0.000 0.209 111 L C 2.554 179.421 176.870 -0.005 0.000 1.094 111 L CA 1.705 56.544 54.840 -0.001 0.000 0.763 111 L CB -0.728 41.331 42.059 0.001 0.000 0.908 111 L HN 0.156 nan 8.230 nan 0.000 0.437 112 T N -0.907 113.639 114.554 -0.013 0.000 2.857 112 T HA -0.101 4.225 4.350 -0.040 0.000 0.266 112 T C 1.942 176.624 174.700 -0.029 0.000 1.048 112 T CA 1.097 63.188 62.100 -0.016 0.000 1.139 112 T CB -0.251 68.606 68.868 -0.017 0.000 0.874 112 T HN 0.394 nan 8.240 nan 0.000 0.455 113 A N 1.271 124.060 122.820 -0.051 0.000 2.015 113 A HA -0.089 4.207 4.320 -0.040 0.000 0.219 113 A C 2.173 179.708 177.584 -0.081 0.000 1.163 113 A CA 1.679 53.654 52.037 -0.103 0.000 0.646 113 A CB -0.464 18.445 19.000 -0.151 0.000 0.806 113 A HN 0.618 nan 8.150 nan 0.000 0.448 114 E N -0.175 120.013 120.200 -0.021 0.000 2.046 114 E HA -0.152 4.174 4.350 -0.040 0.000 0.190 114 E C 2.183 178.802 176.600 0.032 0.000 0.982 114 E CA 0.735 57.150 56.400 0.025 0.000 0.800 114 E CB -0.114 29.609 29.700 0.038 0.000 0.756 114 E HN 0.571 nan 8.360 nan 0.000 0.449 115 R N -0.069 120.441 120.500 0.017 0.000 2.148 115 R HA -0.056 4.260 4.340 -0.040 0.000 0.227 115 R C 1.599 177.910 176.300 0.019 0.000 1.103 115 R CA 1.627 57.737 56.100 0.018 0.000 0.983 115 R CB -0.151 30.154 30.300 0.010 0.000 0.874 115 R HN 0.255 nan 8.270 nan 0.000 0.451 116 N N -0.804 117.909 118.700 0.021 0.000 2.414 116 N HA 0.064 4.780 4.740 -0.040 0.000 0.177 116 N C 1.186 176.772 175.510 0.127 0.000 1.062 116 N CA 0.467 53.548 53.050 0.053 0.000 0.890 116 N CB 0.556 39.071 38.487 0.048 0.000 1.070 116 N HN 0.101 nan 8.380 nan 0.000 0.454 117 A N 0.050 122.905 122.820 0.059 0.000 2.035 117 A HA 0.187 4.483 4.320 -0.040 0.000 0.208 117 A C 1.780 179.534 177.584 0.284 0.000 1.206 117 A CA 0.179 52.250 52.037 0.057 0.000 0.773 117 A CB -0.196 18.455 19.000 -0.582 0.000 0.878 117 A HN 0.124 nan 8.150 nan 0.000 0.469 118 L N 0.613 121.973 121.223 0.229 0.000 2.156 118 L HA -0.076 4.240 4.340 -0.040 0.000 0.208 118 L C 1.813 178.791 176.870 0.179 0.000 1.095 118 L CA 1.423 56.426 54.840 0.272 0.000 0.770 118 L CB -0.635 41.542 42.059 0.196 0.000 0.914 118 L HN 0.310 nan 8.230 nan 0.000 0.439 119 N N -0.525 118.220 118.700 0.076 0.000 2.094 119 N HA -0.245 4.471 4.740 -0.040 0.000 0.191 119 N C 1.817 177.273 175.510 -0.090 0.000 1.023 119 N CA 1.791 54.804 53.050 -0.062 0.000 0.857 119 N CB -0.474 37.876 38.487 -0.228 0.000 1.013 119 N HN 0.328 nan 8.380 nan 0.000 0.426 120 F N 1.146 121.149 119.950 0.088 0.000 2.171 120 F HA -0.032 4.475 4.527 -0.032 0.000 0.300 120 F C 2.396 178.244 175.800 0.080 0.000 1.090 120 F CA 0.581 58.615 58.000 0.057 0.000 1.293 120 F CB -0.463 38.608 39.000 0.118 0.000 1.013 120 F HN 0.003 nan 8.300 nan 0.000 0.486 121 L N -0.580 120.825 121.223 0.303 0.000 2.056 121 L HA -0.218 4.098 4.340 -0.040 0.000 0.207 121 L C 2.437 179.454 176.870 0.245 0.000 1.078 121 L CA 1.363 56.297 54.840 0.158 0.000 0.749 121 L CB -0.652 41.288 42.059 -0.198 0.000 0.901 121 L HN 0.210 nan 8.230 nan 0.000 0.433 122 Q N -0.556 119.397 119.800 0.255 0.000 2.084 122 Q HA -0.253 4.063 4.340 -0.040 0.000 0.202 122 Q C 2.124 178.221 176.000 0.162 0.000 0.978 122 Q CA 1.443 57.425 55.803 0.298 0.000 0.844 122 Q CB -0.147 28.717 28.738 0.211 0.000 0.898 122 Q HN 0.331 nan 8.270 nan 0.000 0.426 123 L N 0.134 121.407 121.223 0.083 0.000 2.044 123 L HA -0.082 4.234 4.340 -0.040 0.000 0.205 123 L C 1.812 178.705 176.870 0.037 0.000 1.075 123 L CA 1.601 56.455 54.840 0.023 0.000 0.747 123 L CB -0.228 41.796 42.059 -0.058 0.000 0.903 123 L HN 0.152 nan 8.230 nan 0.000 0.435 124 L N -1.240 120.013 121.223 0.050 0.000 2.240 124 L HA -0.028 4.288 4.340 -0.040 0.000 0.211 124 L C 2.342 179.270 176.870 0.096 0.000 1.106 124 L CA 0.739 55.600 54.840 0.035 0.000 0.793 124 L CB -0.547 41.496 42.059 -0.027 0.000 0.927 124 L HN 0.194 nan 8.230 nan 0.000 0.446 125 S N 0.367 116.160 115.700 0.156 0.000 2.387 125 S HA -0.076 4.370 4.470 -0.040 0.000 0.226 125 S C 2.109 176.771 174.600 0.103 0.000 1.026 125 S CA 1.121 59.419 58.200 0.165 0.000 0.972 125 S CB -0.460 62.916 63.200 0.295 0.000 0.814 125 S HN 0.571 nan 8.310 nan 0.000 0.477 126 G N 1.607 110.464 108.800 0.094 0.000 2.446 126 G HA2 -0.185 3.751 3.960 -0.040 0.000 0.217 126 G HA3 -0.185 3.751 3.960 -0.040 0.000 0.217 126 G C 1.448 176.384 174.900 0.061 0.000 1.168 126 G CA 1.156 46.293 45.100 0.061 0.000 0.771 126 G HN 0.421 nan 8.290 nan 0.000 0.551 127 V N 1.488 121.435 119.914 0.055 0.000 2.307 127 V HA -0.087 4.010 4.120 -0.040 0.000 0.245 127 V C 3.336 179.470 176.094 0.066 0.000 1.045 127 V CA 1.947 64.279 62.300 0.054 0.000 1.024 127 V CB -0.900 30.942 31.823 0.031 0.000 0.651 127 V HN 0.484 nan 8.190 nan 0.000 0.449 128 A N -0.243 122.614 122.820 0.062 0.000 1.883 128 A HA -0.248 4.049 4.320 -0.040 0.000 0.217 128 A C 2.491 180.112 177.584 0.061 0.000 1.186 128 A CA 2.509 54.579 52.037 0.055 0.000 0.624 128 A CB -0.792 18.239 19.000 0.053 0.000 0.822 128 A HN 0.511 nan 8.150 nan 0.000 0.444 129 S N -0.397 115.339 115.700 0.060 0.000 2.368 129 S HA -0.000 4.446 4.470 -0.040 0.000 0.224 129 S C 2.284 176.936 174.600 0.087 0.000 1.029 129 S CA 1.149 59.379 58.200 0.050 0.000 0.988 129 S CB -0.426 62.791 63.200 0.028 0.000 0.838 129 S HN 0.807 nan 8.310 nan 0.000 0.462 130 A N 1.163 124.059 122.820 0.126 0.000 1.930 130 A HA -0.066 4.230 4.320 -0.040 0.000 0.217 130 A C 2.297 180.071 177.584 0.316 0.000 1.175 130 A CA 1.839 54.005 52.037 0.215 0.000 0.627 130 A CB -1.155 17.961 19.000 0.194 0.000 0.815 130 A HN 0.466 nan 8.150 nan 0.000 0.443 131 T N -0.440 114.253 114.554 0.231 0.000 2.737 131 T HA -0.129 4.198 4.350 -0.040 0.000 0.265 131 T C 2.128 176.952 174.700 0.205 0.000 1.038 131 T CA 1.635 63.873 62.100 0.230 0.000 1.144 131 T CB -0.229 68.706 68.868 0.112 0.000 0.866 131 T HN 0.478 nan 8.240 nan 0.000 0.434 132 R N 1.516 122.090 120.500 0.122 0.000 2.105 132 R HA -0.034 4.282 4.340 -0.040 0.000 0.239 132 R C 2.287 178.622 176.300 0.058 0.000 1.135 132 R CA 1.654 57.797 56.100 0.070 0.000 0.967 132 R CB -0.787 29.531 30.300 0.031 0.000 0.861 132 R HN 0.431 nan 8.270 nan 0.000 0.442 133 Q N -1.425 118.407 119.800 0.054 0.000 2.124 133 Q HA -0.154 4.162 4.340 -0.040 0.000 0.202 133 Q C 1.632 177.610 176.000 -0.037 0.000 0.977 133 Q CA 1.963 57.717 55.803 -0.082 0.000 0.850 133 Q CB -0.141 28.495 28.738 -0.168 0.000 0.901 133 Q HN 0.505 nan 8.270 nan 0.000 0.429 134 Y N -1.471 118.937 120.300 0.180 0.000 2.243 134 Y HA -0.171 4.355 4.550 -0.040 0.000 0.293 134 Y C 2.156 178.103 175.900 0.078 0.000 1.124 134 Y CA 0.754 58.964 58.100 0.184 0.000 1.159 134 Y CB 0.113 38.678 38.460 0.174 0.000 1.008 134 Y HN -0.059 nan 8.280 nan 0.000 0.527 135 V N 0.034 120.078 119.914 0.217 0.000 2.343 135 V HA -0.291 3.805 4.120 -0.040 0.000 0.247 135 V C 1.683 177.816 176.094 0.066 0.000 1.051 135 V CA 2.043 64.410 62.300 0.112 0.000 1.036 135 V CB -0.498 31.369 31.823 0.074 0.000 0.654 135 V HN 0.374 nan 8.190 nan 0.000 0.451 136 D N -0.137 120.286 120.400 0.039 0.000 2.097 136 D HA -0.151 4.465 4.640 -0.040 0.000 0.195 136 D C 2.375 178.676 176.300 0.001 0.000 0.989 136 D CA 1.170 55.169 54.000 -0.001 0.000 0.827 136 D CB -0.277 40.498 40.800 -0.042 0.000 0.966 136 D HN 0.265 nan 8.370 nan 0.000 0.456 137 R N 0.173 120.678 120.500 0.009 0.000 2.237 137 R HA -0.032 4.284 4.340 -0.040 0.000 0.219 137 R C 1.387 177.716 176.300 0.048 0.000 1.080 137 R CA 0.517 56.624 56.100 0.013 0.000 0.995 137 R CB -0.050 30.262 30.300 0.020 0.000 0.875 137 R HN 0.309 nan 8.270 nan 0.000 0.462 138 I N -3.062 117.545 120.570 0.063 0.000 3.816 138 I HA 0.403 4.549 4.170 -0.040 0.000 0.334 138 I C -0.017 176.120 176.117 0.032 0.000 1.551 138 I CA -0.671 60.661 61.300 0.053 0.000 1.153 138 I CB 0.892 38.932 38.000 0.066 0.000 1.197 138 I HN -0.201 nan 8.210 nan 0.000 0.439 139 A N 1.225 124.058 122.820 0.022 0.000 2.498 139 A HA 0.213 4.509 4.320 -0.040 0.000 0.239 139 A C 0.851 178.441 177.584 0.010 0.000 1.068 139 A CA 0.602 52.646 52.037 0.012 0.000 0.766 139 A CB -0.085 18.918 19.000 0.004 0.000 1.003 139 A HN 0.656 nan 8.150 nan 0.000 0.497 140 D N -0.596 119.809 120.400 0.008 0.000 3.017 140 D HA -0.141 4.475 4.640 -0.040 0.000 0.220 140 D C 0.325 176.630 176.300 0.009 0.000 1.141 140 D CA 1.922 55.926 54.000 0.007 0.000 0.848 140 D CB -1.482 39.321 40.800 0.005 0.000 1.102 140 D HN 1.193 nan 8.370 nan 0.000 0.427 141 T N -3.528 111.033 114.554 0.011 0.000 2.910 141 T HA 0.603 4.929 4.350 -0.040 0.000 0.287 141 T C 1.202 175.907 174.700 0.008 0.000 1.050 141 T CA -0.407 61.699 62.100 0.011 0.000 1.011 141 T CB 1.552 70.430 68.868 0.015 0.000 1.195 141 T HN 0.200 nan 8.240 nan 0.000 0.540 142 R N 0.209 120.713 120.500 0.006 0.000 2.320 142 R HA 0.535 4.852 4.340 -0.040 0.000 0.211 142 R C 0.733 177.034 176.300 0.001 0.000 0.931 142 R CA -0.306 55.795 56.100 0.003 0.000 1.071 142 R CB -0.458 29.842 30.300 0.001 0.000 1.025 142 R HN 0.642 nan 8.270 nan 0.000 0.495 143 A N 1.635 124.458 122.820 0.004 0.000 2.346 143 A HA 0.453 4.750 4.320 -0.040 0.000 0.252 143 A C -0.344 177.241 177.584 0.001 0.000 1.089 143 A CA -0.446 51.592 52.037 0.001 0.000 0.797 143 A CB 0.482 19.486 19.000 0.007 0.000 1.047 143 A HN 0.251 nan 8.150 nan 0.000 0.494 144 R N 0.395 120.892 120.500 -0.005 0.000 2.574 144 R HA 0.379 4.695 4.340 -0.040 0.000 0.288 144 R C -1.030 175.262 176.300 -0.013 0.000 1.004 144 R CA -0.849 55.248 56.100 -0.006 0.000 0.895 144 R CB 1.267 31.560 30.300 -0.011 0.000 1.191 144 R HN 0.622 nan 8.270 nan 0.000 0.444 145 I N 4.492 125.058 120.570 -0.006 0.000 2.496 145 I HA 0.249 4.395 4.170 -0.040 0.000 0.285 145 I C 0.665 176.762 176.117 -0.034 0.000 1.080 145 I CA 0.007 61.292 61.300 -0.025 0.000 1.404 145 I CB 0.156 38.154 38.000 -0.003 0.000 1.403 145 I HN 0.361 nan 8.210 nan 0.000 0.539 146 L N 4.734 125.925 121.223 -0.055 0.000 2.283 146 L HA 0.427 4.743 4.340 -0.040 0.000 0.259 146 L C -0.450 176.382 176.870 -0.064 0.000 1.027 146 L CA -1.038 53.774 54.840 -0.047 0.000 0.828 146 L CB 2.278 44.310 42.059 -0.043 0.000 1.380 146 L HN 0.551 nan 8.230 nan 0.000 0.425 147 D N -1.111 119.263 120.400 -0.043 0.000 2.432 147 D HA 0.364 4.980 4.640 -0.040 0.000 0.258 147 D C -0.331 175.944 176.300 -0.042 0.000 1.146 147 D CA -0.401 53.572 54.000 -0.045 0.000 1.015 147 D CB 0.529 41.317 40.800 -0.021 0.000 1.107 147 D HN 0.353 nan 8.370 nan 0.000 0.529 148 T N -1.818 112.711 114.554 -0.040 0.000 2.847 148 T HA 0.507 4.833 4.350 -0.040 0.000 0.279 148 T C 1.592 176.284 174.700 -0.015 0.000 0.984 148 T CA -0.155 61.926 62.100 -0.032 0.000 0.988 148 T CB 0.843 69.690 68.868 -0.034 0.000 1.040 148 T HN 0.557 nan 8.240 nan 0.000 0.528 149 R N -0.113 120.381 120.500 -0.009 0.000 2.189 149 R HA 0.241 4.557 4.340 -0.040 0.000 0.223 149 R C 1.292 177.595 176.300 0.004 0.000 1.092 149 R CA 1.567 57.669 56.100 0.003 0.000 0.989 149 R CB -1.596 28.706 30.300 0.004 0.000 0.876 149 R HN 0.848 nan 8.270 nan 0.000 0.457 150 K N 1.768 122.166 120.400 -0.004 0.000 2.248 150 K HA 0.519 4.815 4.320 -0.040 0.000 0.281 150 K C 0.213 176.809 176.600 -0.006 0.000 1.054 150 K CA 0.062 56.347 56.287 -0.004 0.000 0.903 150 K CB 0.411 32.906 32.500 -0.008 0.000 1.077 150 K HN 0.663 nan 8.250 nan 0.000 0.474 151 T N -1.202 113.351 114.554 -0.002 0.000 2.858 151 T HA 0.665 4.991 4.350 -0.040 0.000 0.285 151 T C -0.077 174.621 174.700 -0.003 0.000 1.052 151 T CA -1.023 61.075 62.100 -0.004 0.000 1.009 151 T CB 0.687 69.555 68.868 0.000 0.000 1.241 151 T HN 0.270 nan 8.240 nan 0.000 0.542 152 L N 2.452 123.672 121.223 -0.006 0.000 2.380 152 L HA 0.348 4.664 4.340 -0.040 0.000 0.273 152 L C -1.977 174.893 176.870 0.000 0.000 1.138 152 L CA -1.705 53.130 54.840 -0.007 0.000 0.832 152 L CB -0.330 41.720 42.059 -0.015 0.000 1.124 152 L HN 0.564 nan 8.230 nan 0.000 0.454 153 P HA 0.042 nan 4.420 nan 0.000 0.262 153 P C 0.836 178.146 177.300 0.018 0.000 1.182 153 P CA 0.676 63.782 63.100 0.010 0.000 0.761 153 P CB 0.740 32.444 31.700 0.007 0.000 0.795 154 G N 2.786 111.603 108.800 0.029 0.000 2.205 154 G HA2 -0.279 3.657 3.960 -0.040 0.000 0.261 154 G HA3 -0.279 3.657 3.960 -0.040 0.000 0.261 154 G C 0.420 175.359 174.900 0.065 0.000 0.980 154 G CA 0.249 45.377 45.100 0.046 0.000 0.632 154 G HN 0.518 nan 8.290 nan 0.000 0.533 155 L N -0.072 121.178 121.223 0.045 0.000 3.168 155 L HA 0.382 4.698 4.340 -0.040 0.000 0.277 155 L C 2.086 178.972 176.870 0.027 0.000 1.245 155 L CA 0.248 55.113 54.840 0.042 0.000 1.035 155 L CB 0.414 42.476 42.059 0.005 0.000 1.399 155 L HN 0.264 nan 8.230 nan 0.000 0.580 156 R N 1.122 121.640 120.500 0.030 0.000 2.088 156 R HA -0.145 4.171 4.340 -0.040 0.000 0.232 156 R C 1.991 178.297 176.300 0.010 0.000 1.136 156 R CA 1.888 57.995 56.100 0.012 0.000 0.926 156 R CB -0.348 29.956 30.300 0.006 0.000 0.837 156 R HN 0.273 nan 8.270 nan 0.000 0.429 157 L N 0.557 121.793 121.223 0.022 0.000 2.013 157 L HA -0.210 4.106 4.340 -0.040 0.000 0.212 157 L C 2.803 179.828 176.870 0.259 0.000 1.073 157 L CA 1.453 56.336 54.840 0.072 0.000 0.753 157 L CB -0.901 41.249 42.059 0.152 0.000 0.890 157 L HN 0.492 nan 8.230 nan 0.000 0.432 158 A N -0.254 122.695 122.820 0.214 0.000 1.869 158 A HA -0.327 3.969 4.320 -0.040 0.000 0.218 158 A C 2.226 179.778 177.584 -0.053 0.000 1.203 158 A CA 2.194 54.166 52.037 -0.109 0.000 0.638 158 A CB -0.733 18.037 19.000 -0.383 0.000 0.831 158 A HN 0.502 nan 8.150 nan 0.000 0.450 159 Q N -0.775 119.012 119.800 -0.022 0.000 2.096 159 Q HA -0.195 4.121 4.340 -0.040 0.000 0.204 159 Q C 2.218 178.243 176.000 0.042 0.000 0.982 159 Q CA 1.819 57.621 55.803 -0.001 0.000 0.850 159 Q CB -0.177 28.556 28.738 -0.008 0.000 0.901 159 Q HN 0.665 nan 8.270 nan 0.000 0.422 160 K N -0.365 120.068 120.400 0.056 0.000 2.057 160 K HA -0.189 4.107 4.320 -0.040 0.000 0.206 160 K C 1.971 178.629 176.600 0.097 0.000 1.050 160 K CA 1.226 57.546 56.287 0.055 0.000 0.935 160 K CB -0.268 32.242 32.500 0.017 0.000 0.715 160 K HN 0.206 nan 8.250 nan 0.000 0.439 161 Y N 1.622 121.951 120.300 0.049 0.000 2.097 161 Y HA -0.319 4.214 4.550 -0.027 0.000 0.282 161 Y C 2.264 178.216 175.900 0.086 0.000 1.152 161 Y CA 1.780 59.948 58.100 0.113 0.000 1.136 161 Y CB -0.422 38.246 38.460 0.348 0.000 0.975 161 Y HN 0.063 nan 8.280 nan 0.000 0.498 162 A N -0.711 122.229 122.820 0.199 0.000 1.940 162 A HA -0.176 4.120 4.320 -0.040 0.000 0.219 162 A C 2.352 179.941 177.584 0.007 0.000 1.176 162 A CA 1.974 54.062 52.037 0.085 0.000 0.631 162 A CB -1.369 17.676 19.000 0.074 0.000 0.814 162 A HN 0.381 nan 8.150 nan 0.000 0.446 163 V N 0.315 120.236 119.914 0.013 0.000 2.295 163 V HA -0.265 3.831 4.120 -0.040 0.000 0.246 163 V C 2.747 178.825 176.094 -0.027 0.000 1.049 163 V CA 2.131 64.432 62.300 0.002 0.000 1.024 163 V CB -0.757 31.069 31.823 0.005 0.000 0.648 163 V HN 0.497 nan 8.190 nan 0.000 0.447 164 R N -0.243 120.220 120.500 -0.060 0.000 2.091 164 R HA -0.106 4.210 4.340 -0.040 0.000 0.238 164 R C 2.195 178.423 176.300 -0.118 0.000 1.136 164 R CA 1.294 57.339 56.100 -0.092 0.000 0.959 164 R CB -1.020 29.202 30.300 -0.130 0.000 0.856 164 R HN 0.451 nan 8.270 nan 0.000 0.437 165 V N 0.299 120.105 119.914 -0.181 0.000 2.626 165 V HA -0.103 3.993 4.120 -0.040 0.000 0.252 165 V C 2.206 178.266 176.094 -0.058 0.000 1.067 165 V CA 1.841 64.050 62.300 -0.152 0.000 1.081 165 V CB -0.694 31.018 31.823 -0.185 0.000 0.686 165 V HN 0.452 nan 8.190 nan 0.000 0.468 166 G N -0.794 107.988 108.800 -0.029 0.000 2.848 166 G HA2 0.289 4.225 3.960 -0.040 0.000 0.208 166 G HA3 0.289 4.225 3.960 -0.040 0.000 0.208 166 G C 1.253 176.158 174.900 0.009 0.000 1.152 166 G CA 0.743 45.846 45.100 0.006 0.000 0.789 166 G HN 0.909 nan 8.290 nan 0.000 0.531 167 G N -1.492 107.302 108.800 -0.010 0.000 2.176 167 G HA2 -0.012 3.924 3.960 -0.040 0.000 0.232 167 G HA3 -0.012 3.924 3.960 -0.040 0.000 0.232 167 G C 0.828 175.729 174.900 0.001 0.000 0.986 167 G CA 0.189 45.287 45.100 -0.004 0.000 0.643 167 G HN 1.023 nan 8.290 nan 0.000 0.522 168 G N 0.023 108.824 108.800 0.001 0.000 2.684 168 G HA2 0.661 4.597 3.960 -0.040 0.000 0.255 168 G HA3 0.661 4.597 3.960 -0.040 0.000 0.255 168 G C 0.475 175.367 174.900 -0.013 0.000 1.219 168 G CA 0.604 45.702 45.100 -0.003 0.000 0.901 168 G HN 1.564 nan 8.290 nan 0.000 0.548 169 A N -0.429 122.382 122.820 -0.014 0.000 2.306 169 A HA 0.481 4.777 4.320 -0.040 0.000 0.330 169 A C 1.442 179.019 177.584 -0.013 0.000 1.146 169 A CA -0.310 51.718 52.037 -0.015 0.000 0.827 169 A CB 0.908 19.898 19.000 -0.017 0.000 1.178 169 A HN 0.684 nan 8.150 nan 0.000 0.490 170 N N 0.284 118.975 118.700 -0.016 0.000 2.242 170 N HA -0.215 4.501 4.740 -0.040 0.000 0.193 170 N C 0.319 175.827 175.510 -0.003 0.000 1.000 170 N CA 2.145 55.185 53.050 -0.015 0.000 0.885 170 N CB -0.572 37.898 38.487 -0.029 0.000 0.988 170 N HN 0.793 nan 8.380 nan 0.000 0.444 192 V N 1.504 121.363 119.914 -0.093 0.000 2.407 192 V HA 0.023 4.120 4.120 -0.040 0.000 0.248 192 V C 2.950 178.902 176.094 -0.236 0.000 1.055 192 V CA 3.256 65.481 62.300 -0.124 0.000 1.049 192 V CB -0.763 31.000 31.823 -0.100 0.000 0.662 192 V HN 0.943 nan 8.190 nan 0.000 0.455 193 G N -0.555 108.015 108.800 -0.383 0.000 2.414 193 G HA2 -0.272 3.664 3.960 -0.040 0.000 0.215 193 G HA3 -0.272 3.664 3.960 -0.040 0.000 0.215 193 G C 1.647 176.403 174.900 -0.240 0.000 1.188 193 G CA 1.293 45.943 45.100 -0.751 0.000 0.783 193 G HN 0.571 nan 8.290 nan 0.000 0.537 194 E N 0.959 121.100 120.200 -0.098 0.000 2.085 194 E HA 0.030 4.356 4.350 -0.040 0.000 0.194 194 E C 2.663 179.249 176.600 -0.022 0.000 0.994 194 E CA 2.033 58.421 56.400 -0.020 0.000 0.801 194 E CB -0.885 28.809 29.700 -0.010 0.000 0.743 194 E HN 0.678 nan 8.360 nan 0.000 0.453 195 A N -0.090 122.702 122.820 -0.046 0.000 1.969 195 A HA 0.149 4.445 4.320 -0.040 0.000 0.218 195 A C 2.459 180.028 177.584 -0.024 0.000 1.169 195 A CA 1.354 53.372 52.037 -0.032 0.000 0.635 195 A CB -0.272 18.705 19.000 -0.037 0.000 0.810 195 A HN 0.453 nan 8.150 nan 0.000 0.445 196 L N -0.506 120.694 121.223 -0.038 0.000 2.217 196 L HA -0.134 4.182 4.340 -0.040 0.000 0.211 196 L C 1.762 178.648 176.870 0.027 0.000 1.107 196 L CA 0.999 55.835 54.840 -0.007 0.000 0.783 196 L CB -0.312 41.740 42.059 -0.011 0.000 0.919 196 L HN 0.307 nan 8.230 nan 0.000 0.442 197 D N 0.007 120.431 120.400 0.040 0.000 2.103 197 D HA -0.134 4.482 4.640 -0.040 0.000 0.199 197 D C 2.269 178.584 176.300 0.025 0.000 0.978 197 D CA 1.378 55.406 54.000 0.047 0.000 0.829 197 D CB -0.180 40.656 40.800 0.059 0.000 0.981 197 D HN 0.280 nan 8.370 nan 0.000 0.464 198 A N 1.413 124.242 122.820 0.016 0.000 1.892 198 A HA -0.171 4.126 4.320 -0.040 0.000 0.218 198 A C 2.349 179.937 177.584 0.008 0.000 1.188 198 A CA 2.796 54.838 52.037 0.009 0.000 0.631 198 A CB -0.947 18.056 19.000 0.004 0.000 0.822 198 A HN 0.254 nan 8.150 nan 0.000 0.447 199 A N -1.435 121.389 122.820 0.006 0.000 1.877 199 A HA 0.109 4.405 4.320 -0.040 0.000 0.216 199 A C 2.439 180.027 177.584 0.007 0.000 1.186 199 A CA 2.441 54.481 52.037 0.005 0.000 0.620 199 A CB -1.386 17.615 19.000 0.002 0.000 0.822 199 A HN 1.282 nan 8.150 nan 0.000 0.443 200 F N -0.570 119.388 119.950 0.013 0.000 2.161 200 F HA 0.075 4.578 4.527 -0.040 0.000 0.300 200 F C 2.884 178.690 175.800 0.010 0.000 1.089 200 F CA 2.004 60.012 58.000 0.014 0.000 1.282 200 F CB -1.474 37.539 39.000 0.022 0.000 1.010 200 F HN 0.542 nan 8.300 nan 0.000 0.485 201 A N 0.571 123.397 122.820 0.011 0.000 1.908 201 A HA 0.109 4.405 4.320 -0.040 0.000 0.218 201 A C 2.637 180.224 177.584 0.005 0.000 1.181 201 A CA 2.929 54.971 52.037 0.008 0.000 0.627 201 A CB -1.471 17.534 19.000 0.008 0.000 0.818 201 A HN 1.611 nan 8.150 nan 0.000 0.445 202 L N -1.325 119.901 121.223 0.004 0.000 2.043 202 L HA 0.167 4.483 4.340 -0.040 0.000 0.212 202 L C 1.859 178.730 176.870 0.001 0.000 1.075 202 L CA 3.070 57.911 54.840 0.003 0.000 0.752 202 L CB -2.834 39.226 42.059 0.002 0.000 0.891 202 L HN 1.805 nan 8.230 nan 0.000 0.432 207 P HA 0.559 nan 4.420 nan 0.000 0.281 207 P C -1.106 176.187 177.300 -0.012 0.000 1.252 207 P CA 0.139 63.231 63.100 -0.014 0.000 0.778 207 P CB 1.687 33.375 31.700 -0.019 0.000 0.895 208 V N 3.102 123.011 119.914 -0.010 0.000 2.443 208 V HA 0.309 4.405 4.120 -0.040 0.000 0.293 208 V C -0.656 175.431 176.094 -0.011 0.000 1.021 208 V CA -0.560 61.734 62.300 -0.009 0.000 0.848 208 V CB 1.434 33.254 31.823 -0.004 0.000 0.998 208 V HN 0.684 nan 8.190 nan 0.000 0.424 209 Q N 5.199 124.990 119.800 -0.015 0.000 2.241 209 Q HA 0.643 4.960 4.340 -0.040 0.000 0.254 209 Q C -1.095 174.893 176.000 -0.020 0.000 0.917 209 Q CA -0.569 55.222 55.803 -0.020 0.000 0.919 209 Q CB 1.981 30.705 28.738 -0.024 0.000 1.237 209 Q HN 0.904 nan 8.270 nan 0.000 0.434 210 I N 2.344 122.900 120.570 -0.024 0.000 2.509 210 I HA 0.346 4.492 4.170 -0.040 0.000 0.293 210 I C -1.081 175.019 176.117 -0.029 0.000 1.020 210 I CA -0.605 60.682 61.300 -0.023 0.000 1.088 210 I CB 1.758 39.746 38.000 -0.020 0.000 1.267 210 I HN 0.722 nan 8.210 nan 0.000 0.430 211 E N 7.300 127.486 120.200 -0.024 0.000 2.167 211 E HA 0.471 4.797 4.350 -0.040 0.000 0.284 211 E C -1.276 175.322 176.600 -0.003 0.000 1.016 211 E CA -0.643 55.743 56.400 -0.024 0.000 0.817 211 E CB 1.283 30.973 29.700 -0.018 0.000 1.080 211 E HN 0.505 nan 8.360 nan 0.000 0.397 212 V N 1.186 121.105 119.914 0.008 0.000 2.960 212 V HA 0.466 4.562 4.120 -0.040 0.000 0.315 212 V C 0.276 176.471 176.094 0.167 0.000 1.087 212 V CA -0.594 61.751 62.300 0.074 0.000 0.982 212 V CB 1.841 33.725 31.823 0.101 0.000 1.039 212 V HN 0.869 nan 8.190 nan 0.000 0.437 213 E N 0.171 120.491 120.200 0.199 0.000 2.541 213 E HA 0.223 4.549 4.350 -0.040 0.000 0.219 213 E C 0.352 177.057 176.600 0.175 0.000 0.922 213 E CA 0.670 57.214 56.400 0.240 0.000 1.095 213 E CB 0.957 30.720 29.700 0.105 0.000 1.112 213 E HN 1.039 nan 8.360 nan 0.000 0.516 214 T N -3.521 111.117 114.554 0.141 0.000 2.883 214 T HA 0.351 4.677 4.350 -0.040 0.000 0.296 214 T C 0.743 175.480 174.700 0.062 0.000 1.117 214 T CA -0.722 61.352 62.100 -0.043 0.000 1.006 214 T CB 1.177 70.025 68.868 -0.034 0.000 1.191 214 T HN -0.067 nan 8.240 nan 0.000 0.508 215 L N 0.628 121.825 121.223 -0.044 0.000 2.179 215 L HA 0.135 4.451 4.340 -0.040 0.000 0.208 215 L C 2.506 179.406 176.870 0.051 0.000 1.096 215 L CA 1.496 56.369 54.840 0.054 0.000 0.779 215 L CB -0.574 41.487 42.059 0.003 0.000 0.922 215 L HN 0.931 nan 8.230 nan 0.000 0.443 216 D N 0.000 120.409 120.400 0.015 0.000 2.106 216 D HA -0.279 4.338 4.640 -0.040 0.000 0.191 216 D C 2.124 178.442 176.300 0.030 0.000 0.997 216 D CA 1.707 55.718 54.000 0.017 0.000 0.834 216 D CB 0.023 40.823 40.800 0.001 0.000 0.956 216 D HN 0.306 nan 8.370 nan 0.000 0.448 217 Q N -0.882 118.940 119.800 0.037 0.000 2.124 217 Q HA -0.101 4.215 4.340 -0.040 0.000 0.202 217 Q C 2.248 178.279 176.000 0.050 0.000 0.977 217 Q CA 1.061 56.886 55.803 0.037 0.000 0.850 217 Q CB -0.207 28.559 28.738 0.046 0.000 0.901 217 Q HN 0.377 nan 8.270 nan 0.000 0.429 218 L N 0.846 122.124 121.223 0.093 0.000 1.994 218 L HA -0.182 4.134 4.340 -0.040 0.000 0.208 218 L C 2.148 179.057 176.870 0.065 0.000 1.071 218 L CA 1.809 56.703 54.840 0.091 0.000 0.745 218 L CB -0.327 41.822 42.059 0.151 0.000 0.892 218 L HN -0.047 nan 8.230 nan 0.000 0.431 219 R N -0.973 119.566 120.500 0.065 0.000 2.103 219 R HA -0.155 4.161 4.340 -0.040 0.000 0.242 219 R C 2.144 178.486 176.300 0.070 0.000 1.142 219 R CA 2.144 58.280 56.100 0.059 0.000 0.960 219 R CB -0.752 29.578 30.300 0.050 0.000 0.858 219 R HN 0.470 nan 8.270 nan 0.000 0.439 220 T N 0.155 114.744 114.554 0.057 0.000 2.737 220 T HA -0.125 4.201 4.350 -0.040 0.000 0.265 220 T C 1.849 176.589 174.700 0.067 0.000 1.038 220 T CA 1.345 63.483 62.100 0.063 0.000 1.144 220 T CB -0.338 68.514 68.868 -0.026 0.000 0.866 220 T HN 0.408 nan 8.240 nan 0.000 0.434 221 A N 1.424 124.254 122.820 0.017 0.000 1.865 221 A HA -0.034 4.262 4.320 -0.040 0.000 0.217 221 A C 2.331 179.960 177.584 0.074 0.000 1.191 221 A CA 1.351 53.398 52.037 0.016 0.000 0.623 221 A CB -1.015 17.988 19.000 0.005 0.000 0.826 221 A HN 0.459 nan 8.150 nan 0.000 0.444 222 L N -0.745 120.517 121.223 0.065 0.000 1.990 222 L HA -0.275 4.041 4.340 -0.040 0.000 0.213 222 L C 3.152 180.071 176.870 0.081 0.000 1.072 222 L CA 1.312 56.188 54.840 0.061 0.000 0.755 222 L CB -0.715 41.372 42.059 0.047 0.000 0.889 222 L HN 0.469 nan 8.230 nan 0.000 0.432 223 A N -0.864 122.023 122.820 0.112 0.000 1.917 223 A HA -0.235 4.061 4.320 -0.040 0.000 0.219 223 A C 1.617 179.247 177.584 0.077 0.000 1.182 223 A CA 1.794 53.894 52.037 0.105 0.000 0.633 223 A CB -0.711 18.382 19.000 0.154 0.000 0.819 223 A HN 0.431 nan 8.150 nan 0.000 0.448 224 H N -2.001 117.072 119.070 0.005 0.000 3.457 224 H HA 0.367 4.899 4.556 -0.040 0.000 0.260 224 H C 2.278 177.606 175.328 0.001 0.000 1.329 224 H CA 0.988 57.038 56.048 0.003 0.000 1.671 224 H CB -0.856 28.908 29.762 0.004 0.000 1.577 224 H HN 0.253 nan 8.280 nan 0.000 0.884 225 G N -0.723 108.170 108.800 0.156 0.000 2.395 225 G HA2 0.254 4.190 3.960 -0.040 0.000 0.214 225 G HA3 0.254 4.190 3.960 -0.040 0.000 0.214 225 G C 0.565 175.492 174.900 0.044 0.000 1.177 225 G CA 1.347 46.489 45.100 0.071 0.000 0.794 225 G HN 0.874 nan 8.290 nan 0.000 0.532 226 A N -1.468 121.378 122.820 0.043 0.000 5.654 226 A HA 0.289 4.585 4.320 -0.040 0.000 0.254 226 A C 2.004 179.593 177.584 0.009 0.000 2.251 226 A CA 3.283 55.335 52.037 0.024 0.000 0.710 226 A CB -1.520 17.494 19.000 0.025 0.000 1.019 226 A HN 2.338 nan 8.150 nan 0.000 0.342 227 R N -2.365 118.137 120.500 0.003 0.000 1.345 227 R HA -0.025 4.291 4.340 -0.040 0.000 0.057 227 R C 1.977 178.270 176.300 -0.012 0.000 0.948 227 R CA 2.989 59.087 56.100 -0.004 0.000 1.970 227 R CB -2.453 27.846 30.300 -0.003 0.000 0.291 227 R HN 2.795 nan 8.270 nan 0.000 0.722 228 S N -0.160 115.532 115.700 -0.014 0.000 2.594 228 S HA 0.695 5.141 4.470 -0.040 0.000 0.296 228 S C -1.069 173.513 174.600 -0.030 0.000 1.124 228 S CA 0.176 58.361 58.200 -0.024 0.000 1.011 228 S CB 1.932 65.118 63.200 -0.024 0.000 1.016 228 S HN 1.307 nan 8.310 nan 0.000 0.485 229 V N 5.089 124.976 119.914 -0.045 0.000 2.623 229 V HA 0.515 4.611 4.120 -0.040 0.000 0.304 229 V C -0.822 175.214 176.094 -0.095 0.000 1.054 229 V CA -0.843 61.421 62.300 -0.060 0.000 0.882 229 V CB 1.647 33.436 31.823 -0.057 0.000 1.002 229 V HN 0.777 nan 8.190 nan 0.000 0.424 230 L N 6.078 127.244 121.223 -0.095 0.000 2.278 230 L HA 0.534 4.850 4.340 -0.040 0.000 0.287 230 L C -0.453 176.299 176.870 -0.197 0.000 1.072 230 L CA 0.233 54.999 54.840 -0.124 0.000 0.819 230 L CB 0.641 42.651 42.059 -0.082 0.000 1.176 230 L HN 0.555 nan 8.230 nan 0.000 0.435 231 L N 4.776 125.798 121.223 -0.335 0.000 2.265 231 L HA 0.374 4.690 4.340 -0.040 0.000 0.288 231 L C -0.349 176.296 176.870 -0.375 0.000 1.058 231 L CA -0.371 54.067 54.840 -0.670 0.000 0.809 231 L CB 1.026 42.336 42.059 -1.249 0.000 1.179 231 L HN 0.520 nan 8.230 nan 0.000 0.429 232 D N 4.448 124.766 120.400 -0.137 0.000 2.427 232 D HA 0.169 4.785 4.640 -0.040 0.000 0.226 232 D C 0.157 176.585 176.300 0.214 0.000 1.076 232 D CA -0.138 53.887 54.000 0.043 0.000 0.849 232 D CB 0.481 41.316 40.800 0.059 0.000 1.052 232 D HN 0.461 nan 8.370 nan 0.000 0.515 233 N N 2.578 121.371 118.700 0.155 0.000 2.776 233 N HA -0.225 4.491 4.740 -0.040 0.000 0.250 233 N C -0.370 175.295 175.510 0.257 0.000 1.112 233 N CA 0.475 53.621 53.050 0.162 0.000 0.733 233 N CB -1.726 36.821 38.487 0.100 0.000 1.097 233 N HN 0.484 nan 8.380 nan 0.000 0.558 234 F N 1.134 121.081 119.950 -0.006 0.000 2.553 234 F HA 0.034 4.537 4.527 -0.039 0.000 0.356 234 F C 2.029 177.829 175.800 -0.001 0.000 1.142 234 F CA -0.037 57.961 58.000 -0.003 0.000 1.322 234 F CB 0.558 39.556 39.000 -0.003 0.000 1.126 234 F HN -0.034 nan 8.300 nan 0.000 0.599 235 T N 0.444 115.061 114.554 0.105 0.000 2.816 235 T HA 0.269 4.596 4.350 -0.040 0.000 0.282 235 T C 1.217 175.973 174.700 0.093 0.000 0.993 235 T CA -0.893 61.245 62.100 0.064 0.000 0.994 235 T CB 0.929 69.798 68.868 0.002 0.000 1.025 235 T HN 0.566 nan 8.240 nan 0.000 0.529 236 L N 0.307 121.569 121.223 0.065 0.000 2.042 236 L HA -0.106 4.210 4.340 -0.040 0.000 0.210 236 L C 2.397 179.303 176.870 0.059 0.000 1.076 236 L CA 1.775 56.653 54.840 0.063 0.000 0.749 236 L CB -0.835 41.251 42.059 0.044 0.000 0.893 236 L HN 0.712 nan 8.230 nan 0.000 0.432 237 D N -0.233 120.189 120.400 0.037 0.000 2.144 237 D HA -0.193 4.423 4.640 -0.040 0.000 0.199 237 D C 2.278 178.597 176.300 0.031 0.000 0.984 237 D CA 1.248 55.263 54.000 0.024 0.000 0.834 237 D CB -0.138 40.663 40.800 0.002 0.000 0.955 237 D HN 0.274 nan 8.370 nan 0.000 0.465 238 M N -0.431 119.181 119.600 0.020 0.000 2.132 238 M HA -0.089 4.367 4.480 -0.040 0.000 0.263 238 M C 2.166 178.616 176.300 0.249 0.000 1.065 238 M CA 1.197 56.506 55.300 0.016 0.000 1.122 238 M CB -0.232 32.190 32.600 -0.297 0.000 1.365 238 M HN 0.034 nan 8.290 nan 0.000 0.411 239 M N -0.425 119.349 119.600 0.290 0.000 2.080 239 M HA -0.235 4.221 4.480 -0.040 0.000 0.260 239 M C 2.244 178.619 176.300 0.124 0.000 1.068 239 M CA 1.881 57.312 55.300 0.220 0.000 1.109 239 M CB -0.529 32.153 32.600 0.137 0.000 1.342 239 M HN 0.173 nan 8.290 nan 0.000 0.405 240 R N 0.084 120.637 120.500 0.089 0.000 2.083 240 R HA -0.194 4.122 4.340 -0.040 0.000 0.237 240 R C 1.934 178.270 176.300 0.059 0.000 1.137 240 R CA 1.896 58.032 56.100 0.058 0.000 0.951 240 R CB -0.556 29.769 30.300 0.042 0.000 0.851 240 R HN 0.354 nan 8.270 nan 0.000 0.434 241 D N 0.165 120.604 120.400 0.065 0.000 2.117 241 D HA -0.079 4.537 4.640 -0.040 0.000 0.198 241 D C 1.826 178.172 176.300 0.076 0.000 0.982 241 D CA 1.415 55.449 54.000 0.056 0.000 0.828 241 D CB -0.094 40.728 40.800 0.038 0.000 0.967 241 D HN 0.217 nan 8.370 nan 0.000 0.464 242 A N 0.036 122.932 122.820 0.128 0.000 1.884 242 A HA -0.224 4.072 4.320 -0.040 0.000 0.219 242 A C 2.571 180.196 177.584 0.069 0.000 1.197 242 A CA 2.087 54.206 52.037 0.137 0.000 0.637 242 A CB -1.119 18.001 19.000 0.200 0.000 0.827 242 A HN 0.230 nan 8.150 nan 0.000 0.450 243 V N -0.048 119.898 119.914 0.054 0.000 2.261 243 V HA -0.262 3.834 4.120 -0.040 0.000 0.246 243 V C 2.698 178.808 176.094 0.026 0.000 1.047 243 V CA 2.374 64.692 62.300 0.030 0.000 1.015 243 V CB -0.763 31.075 31.823 0.024 0.000 0.642 243 V HN 0.721 nan 8.190 nan 0.000 0.446 244 R N -0.107 120.411 120.500 0.030 0.000 2.094 244 R HA -0.173 4.143 4.340 -0.040 0.000 0.239 244 R C 2.172 178.487 176.300 0.025 0.000 1.137 244 R CA 2.252 58.367 56.100 0.024 0.000 0.943 244 R CB -0.490 29.825 30.300 0.025 0.000 0.850 244 R HN 0.380 nan 8.270 nan 0.000 0.433 245 V N 0.648 120.582 119.914 0.032 0.000 2.490 245 V HA -0.197 3.900 4.120 -0.040 0.000 0.250 245 V C 2.171 178.282 176.094 0.029 0.000 1.061 245 V CA 2.223 64.543 62.300 0.032 0.000 1.064 245 V CB -0.444 31.404 31.823 0.042 0.000 0.670 245 V HN 0.516 nan 8.190 nan 0.000 0.461 246 T N -0.524 114.047 114.554 0.028 0.000 2.857 246 T HA -0.007 4.319 4.350 -0.040 0.000 0.266 246 T C 1.303 176.012 174.700 0.014 0.000 1.048 246 T CA 1.342 63.455 62.100 0.020 0.000 1.139 246 T CB -0.434 68.442 68.868 0.014 0.000 0.874 246 T HN 0.892 nan 8.240 nan 0.000 0.455 247 E N 0.048 120.255 120.200 0.013 0.000 2.297 247 E HA -0.063 4.263 4.350 -0.040 0.000 0.228 247 E C 1.349 177.953 176.600 0.006 0.000 1.213 247 E CA 1.057 57.463 56.400 0.010 0.000 0.712 247 E CB -2.742 26.964 29.700 0.010 0.000 1.202 247 E HN 1.379 nan 8.360 nan 0.000 0.376 248 G N -1.332 107.470 108.800 0.004 0.000 2.184 248 G HA2 -0.391 3.545 3.960 -0.040 0.000 0.264 248 G HA3 -0.391 3.545 3.960 -0.040 0.000 0.264 248 G C 1.126 176.026 174.900 0.000 0.000 0.975 248 G CA 1.082 46.183 45.100 0.001 0.000 0.642 248 G HN 1.019 nan 8.290 nan 0.000 0.536 249 R N 0.246 120.747 120.500 0.002 0.000 2.236 249 R HA 0.508 4.824 4.340 -0.040 0.000 0.208 249 R C 1.122 177.422 176.300 -0.000 0.000 1.036 249 R CA 1.174 57.276 56.100 0.003 0.000 1.001 249 R CB 0.142 30.447 30.300 0.007 0.000 0.896 249 R HN 0.853 nan 8.270 nan 0.000 0.464 250 A N -0.313 122.505 122.820 -0.004 0.000 2.589 250 A HA 0.422 4.718 4.320 -0.040 0.000 0.296 250 A C -0.929 176.645 177.584 -0.017 0.000 1.062 250 A CA -0.742 51.290 52.037 -0.009 0.000 0.686 250 A CB 1.390 20.385 19.000 -0.008 0.000 1.282 250 A HN -0.069 nan 8.150 nan 0.000 0.404 251 V N 1.934 121.835 119.914 -0.021 0.000 2.572 251 V HA 0.229 4.325 4.120 -0.040 0.000 0.291 251 V C -0.047 176.022 176.094 -0.042 0.000 1.039 251 V CA 0.384 62.667 62.300 -0.029 0.000 1.055 251 V CB 0.546 32.352 31.823 -0.029 0.000 0.969 251 V HN 0.605 nan 8.190 nan 0.000 0.482 252 L N 5.245 126.438 121.223 -0.050 0.000 2.305 252 L HA 0.600 4.916 4.340 -0.040 0.000 0.284 252 L C -0.029 176.790 176.870 -0.085 0.000 1.013 252 L CA -0.161 54.632 54.840 -0.077 0.000 0.819 252 L CB 1.612 43.627 42.059 -0.075 0.000 1.227 252 L HN 0.697 nan 8.230 nan 0.000 0.417 253 E N 3.058 123.194 120.200 -0.107 0.000 2.227 253 E HA 0.667 4.993 4.350 -0.040 0.000 0.268 253 E C -1.419 175.096 176.600 -0.141 0.000 0.907 253 E CA -0.777 55.562 56.400 -0.101 0.000 0.786 253 E CB 2.717 32.368 29.700 -0.081 0.000 1.191 253 E HN 0.372 nan 8.360 nan 0.000 0.411 254 V N 0.153 119.994 119.914 -0.122 0.000 2.769 254 V HA 0.815 4.911 4.120 -0.040 0.000 0.312 254 V C -0.656 175.379 176.094 -0.098 0.000 1.061 254 V CA -0.602 61.615 62.300 -0.138 0.000 0.931 254 V CB 1.647 33.400 31.823 -0.115 0.000 1.010 254 V HN 0.610 nan 8.190 nan 0.000 0.433 255 S N 1.168 116.817 115.700 -0.086 0.000 2.564 255 S HA 0.992 5.439 4.470 -0.040 0.000 0.274 255 S C 0.007 174.591 174.600 -0.026 0.000 1.124 255 S CA -0.210 57.955 58.200 -0.059 0.000 0.869 255 S CB 1.444 64.611 63.200 -0.056 0.000 1.105 255 S HN 2.455 nan 8.310 nan 0.000 0.472 256 G N -0.213 108.573 108.800 -0.023 0.000 2.907 256 G HA2 0.435 4.371 3.960 -0.040 0.000 0.686 256 G HA3 0.435 4.371 3.960 -0.040 0.000 0.686 256 G C 0.650 175.553 174.900 0.005 0.000 1.115 256 G CA -0.031 45.067 45.100 -0.003 0.000 0.760 256 G HN 2.111 nan 8.290 nan 0.000 0.620 257 G N -1.291 107.512 108.800 0.005 0.000 2.148 257 G HA2 0.059 3.995 3.960 -0.040 0.000 0.254 257 G HA3 0.059 3.995 3.960 -0.040 0.000 0.254 257 G C 0.495 175.405 174.900 0.017 0.000 0.981 257 G CA 0.773 45.883 45.100 0.015 0.000 0.670 257 G HN 1.985 nan 8.290 nan 0.000 0.528 258 V N 1.834 121.746 119.914 -0.004 0.000 2.364 258 V HA 0.659 4.755 4.120 -0.040 0.000 0.272 258 V C 0.262 176.382 176.094 0.044 0.000 1.036 258 V CA -0.031 62.272 62.300 0.005 0.000 0.880 258 V CB 0.983 32.764 31.823 -0.071 0.000 0.991 258 V HN 0.804 nan 8.190 nan 0.000 0.460 259 N N 2.915 121.698 118.700 0.138 0.000 3.039 259 N HA 0.410 5.126 4.740 -0.040 0.000 0.257 259 N C 0.064 175.715 175.510 0.235 0.000 1.497 259 N CA -0.958 52.189 53.050 0.163 0.000 0.861 259 N CB 0.483 38.975 38.487 0.008 0.000 1.479 259 N HN 0.044 nan 8.380 nan 0.000 0.547 260 F N 0.653 120.631 119.950 0.048 0.000 2.154 260 F HA -0.122 4.381 4.527 -0.040 0.000 0.301 260 F C 1.561 177.356 175.800 -0.008 0.000 1.087 260 F CA 1.341 59.289 58.000 -0.087 0.000 1.274 260 F CB -0.713 38.176 39.000 -0.185 0.000 1.009 260 F HN 0.516 nan 8.300 nan 0.000 0.485 261 D N -0.891 119.626 120.400 0.194 0.000 2.149 261 D HA -0.113 4.504 4.640 -0.040 0.000 0.201 261 D C 2.228 178.589 176.300 0.101 0.000 0.972 261 D CA 2.041 56.111 54.000 0.116 0.000 0.835 261 D CB -0.555 40.293 40.800 0.081 0.000 0.966 261 D HN 0.398 nan 8.370 nan 0.000 0.476 262 T N -1.346 113.275 114.554 0.111 0.000 3.051 262 T HA 0.026 4.352 4.350 -0.040 0.000 0.255 262 T C 2.040 176.802 174.700 0.104 0.000 1.085 262 T CA 0.168 62.322 62.100 0.090 0.000 1.109 262 T CB -0.130 68.782 68.868 0.073 0.000 0.921 262 T HN -0.037 nan 8.240 nan 0.000 0.488 263 V N 1.501 121.509 119.914 0.157 0.000 2.490 263 V HA -0.062 4.035 4.120 -0.040 0.000 0.250 263 V C 2.840 179.006 176.094 0.120 0.000 1.061 263 V CA 2.240 64.641 62.300 0.167 0.000 1.064 263 V CB -0.659 31.355 31.823 0.320 0.000 0.670 263 V HN 0.536 nan 8.190 nan 0.000 0.461 264 R N -0.128 120.436 120.500 0.106 0.000 2.070 264 R HA -0.095 4.221 4.340 -0.040 0.000 0.233 264 R C 2.364 178.696 176.300 0.054 0.000 1.137 264 R CA 1.826 57.968 56.100 0.071 0.000 0.945 264 R CB -0.723 29.608 30.300 0.052 0.000 0.845 264 R HN 0.562 nan 8.270 nan 0.000 0.430 265 A N 1.063 123.914 122.820 0.052 0.000 1.892 265 A HA -0.218 4.078 4.320 -0.040 0.000 0.218 265 A C 2.207 179.817 177.584 0.043 0.000 1.188 265 A CA 1.908 53.971 52.037 0.043 0.000 0.631 265 A CB -0.761 18.265 19.000 0.043 0.000 0.822 265 A HN 0.414 nan 8.150 nan 0.000 0.447 266 I N -0.386 120.213 120.570 0.048 0.000 2.208 266 I HA -0.324 3.822 4.170 -0.040 0.000 0.245 266 I C 2.950 179.086 176.117 0.032 0.000 1.097 266 I CA 1.198 62.523 61.300 0.041 0.000 1.363 266 I CB -0.326 37.697 38.000 0.039 0.000 1.051 266 I HN 0.386 nan 8.210 nan 0.000 0.413 267 A N -0.067 122.775 122.820 0.037 0.000 1.930 267 A HA -0.220 4.077 4.320 -0.040 0.000 0.217 267 A C 2.192 179.791 177.584 0.024 0.000 1.175 267 A CA 1.633 53.687 52.037 0.029 0.000 0.627 267 A CB -0.484 18.539 19.000 0.038 0.000 0.815 267 A HN 0.423 nan 8.150 nan 0.000 0.443 268 E N -1.247 118.970 120.200 0.027 0.000 2.358 268 E HA -0.052 4.274 4.350 -0.040 0.000 0.195 268 E C 1.610 178.223 176.600 0.022 0.000 1.010 268 E CA 0.698 57.112 56.400 0.023 0.000 0.856 268 E CB -0.111 29.602 29.700 0.022 0.000 0.795 268 E HN 0.486 nan 8.360 nan 0.000 0.504 269 T N -0.694 113.876 114.554 0.026 0.000 2.896 269 T HA -0.190 4.137 4.350 -0.040 0.000 0.270 269 T C 1.324 176.037 174.700 0.022 0.000 1.104 269 T CA 1.228 63.345 62.100 0.028 0.000 1.115 269 T CB -0.319 68.571 68.868 0.037 0.000 0.843 269 T HN 0.558 nan 8.240 nan 0.000 0.523 270 G N 0.061 108.871 108.800 0.016 0.000 2.195 270 G HA2 -0.272 3.664 3.960 -0.040 0.000 0.246 270 G HA3 -0.272 3.664 3.960 -0.040 0.000 0.246 270 G C 0.400 175.301 174.900 0.002 0.000 0.984 270 G CA 0.176 45.282 45.100 0.010 0.000 0.633 270 G HN 1.027 nan 8.290 nan 0.000 0.525 271 V N -1.325 118.588 119.914 -0.002 0.000 3.139 271 V HA 0.527 4.623 4.120 -0.040 0.000 0.307 271 V C 1.173 177.255 176.094 -0.020 0.000 1.095 271 V CA 1.230 63.519 62.300 -0.019 0.000 1.160 271 V CB 0.736 32.538 31.823 -0.036 0.000 1.003 271 V HN 0.141 nan 8.190 nan 0.000 0.489 272 D N 0.643 121.025 120.400 -0.029 0.000 2.271 272 D HA 0.200 4.816 4.640 -0.040 0.000 0.206 272 D C 0.555 176.839 176.300 -0.027 0.000 0.967 272 D CA 0.861 54.846 54.000 -0.024 0.000 0.867 272 D CB 0.118 40.902 40.800 -0.026 0.000 0.960 272 D HN 0.648 nan 8.370 nan 0.000 0.509 273 R N 0.169 120.647 120.500 -0.038 0.000 2.584 273 R HA 0.557 4.873 4.340 -0.040 0.000 0.276 273 R C -1.228 175.041 176.300 -0.052 0.000 1.046 273 R CA -0.571 55.504 56.100 -0.040 0.000 0.906 273 R CB 2.310 32.584 30.300 -0.043 0.000 1.215 273 R HN -0.081 nan 8.270 nan 0.000 0.449 274 I N 1.953 122.492 120.570 -0.052 0.000 2.411 274 I HA 0.191 4.337 4.170 -0.040 0.000 0.284 274 I C 0.169 176.229 176.117 -0.095 0.000 1.012 274 I CA -0.671 60.588 61.300 -0.068 0.000 1.119 274 I CB 2.001 39.968 38.000 -0.055 0.000 1.261 274 I HN 0.600 nan 8.210 nan 0.000 0.448 275 S N 7.673 123.314 115.700 -0.098 0.000 2.499 275 S HA 0.513 4.959 4.470 -0.040 0.000 0.275 275 S C -0.384 174.125 174.600 -0.152 0.000 1.257 275 S CA -0.652 57.482 58.200 -0.109 0.000 1.050 275 S CB 0.605 63.755 63.200 -0.083 0.000 0.937 275 S HN 0.380 nan 8.310 nan 0.000 0.490 276 I N 4.416 124.860 120.570 -0.211 0.000 2.328 276 I HA 0.342 4.488 4.170 -0.040 0.000 0.287 276 I C 1.467 177.475 176.117 -0.183 0.000 1.012 276 I CA -0.776 60.353 61.300 -0.286 0.000 1.195 276 I CB -0.020 37.634 38.000 -0.577 0.000 1.350 276 I HN 0.905 nan 8.210 nan 0.000 0.464 277 G N 4.818 113.541 108.800 -0.128 0.000 2.422 277 G HA2 -0.195 3.741 3.960 -0.040 0.000 0.218 277 G HA3 -0.195 3.741 3.960 -0.040 0.000 0.218 277 G C 1.422 176.278 174.900 -0.075 0.000 1.146 277 G CA 0.853 45.903 45.100 -0.083 0.000 0.769 277 G HN 0.689 nan 8.290 nan 0.000 0.547 278 A N 0.473 123.241 122.820 -0.087 0.000 2.178 278 A HA 0.140 4.436 4.320 -0.040 0.000 0.218 278 A C 2.275 179.839 177.584 -0.034 0.000 1.157 278 A CA 0.752 52.755 52.037 -0.055 0.000 0.689 278 A CB -0.298 18.674 19.000 -0.047 0.000 0.787 278 A HN 0.385 nan 8.150 nan 0.000 0.465 279 L N -0.513 120.673 121.223 -0.061 0.000 2.187 279 L HA -0.123 4.193 4.340 -0.040 0.000 0.213 279 L C 1.943 178.809 176.870 -0.007 0.000 1.100 279 L CA 1.790 56.616 54.840 -0.022 0.000 0.765 279 L CB -0.407 41.619 42.059 -0.055 0.000 0.904 279 L HN 0.694 nan 8.230 nan 0.000 0.437 280 T N -6.679 107.863 114.554 -0.020 0.000 3.475 280 T HA 0.293 4.619 4.350 -0.040 0.000 0.310 280 T C 0.560 175.250 174.700 -0.017 0.000 0.963 280 T CA 0.289 62.380 62.100 -0.015 0.000 0.985 280 T CB 0.598 69.456 68.868 -0.016 0.000 1.198 280 T HN 0.130 nan 8.240 nan 0.000 0.508 281 K N 0.160 120.548 120.400 -0.019 0.000 2.554 281 K HA 0.439 4.735 4.320 -0.040 0.000 0.211 281 K C 0.148 176.738 176.600 -0.016 0.000 1.226 281 K CA 0.356 56.632 56.287 -0.018 0.000 1.025 281 K CB 0.389 32.876 32.500 -0.022 0.000 1.021 281 K HN 0.318 nan 8.250 nan 0.000 0.600 282 D N 0.816 121.209 120.400 -0.013 0.000 2.968 282 D HA 0.224 4.840 4.640 -0.040 0.000 0.301 282 D C -1.101 175.199 176.300 -0.000 0.000 1.226 282 D CA -0.183 53.811 54.000 -0.010 0.000 0.746 282 D CB 0.483 41.273 40.800 -0.016 0.000 1.278 282 D HN 0.012 nan 8.370 nan 0.000 0.544 283 V N 1.728 121.642 119.914 0.000 0.000 2.637 283 V HA 0.288 4.384 4.120 -0.040 0.000 0.296 283 V C 0.871 176.970 176.094 0.008 0.000 1.046 283 V CA -0.173 62.132 62.300 0.008 0.000 1.066 283 V CB 1.146 32.969 31.823 0.001 0.000 0.968 283 V HN 0.238 nan 8.190 nan 0.000 0.483 284 R N 3.371 123.881 120.500 0.018 0.000 2.393 284 R HA 0.664 4.980 4.340 -0.040 0.000 0.310 284 R C -0.079 176.234 176.300 0.022 0.000 0.968 284 R CA -0.510 55.600 56.100 0.017 0.000 0.867 284 R CB 1.369 31.681 30.300 0.019 0.000 1.124 284 R HN 0.859 nan 8.270 nan 0.000 0.450 285 A N 3.153 125.986 122.820 0.021 0.000 2.440 285 A HA 0.194 4.490 4.320 -0.040 0.000 0.251 285 A C -0.074 177.527 177.584 0.028 0.000 1.089 285 A CA -0.009 52.050 52.037 0.038 0.000 0.779 285 A CB 0.428 19.453 19.000 0.043 0.000 1.022 285 A HN 0.776 nan 8.150 nan 0.000 0.492 286 T N 1.844 116.422 114.554 0.040 0.000 2.916 286 T HA 0.145 4.471 4.350 -0.040 0.000 0.303 286 T C 0.104 174.755 174.700 -0.081 0.000 1.025 286 T CA 0.386 62.449 62.100 -0.062 0.000 1.142 286 T CB 0.332 69.114 68.868 -0.145 0.000 0.947 286 T HN 0.672 nan 8.240 nan 0.000 0.544 287 D N 2.352 122.661 120.400 -0.151 0.000 2.374 287 D HA 0.160 4.776 4.640 -0.040 0.000 0.240 287 D C -0.956 175.235 176.300 -0.182 0.000 1.229 287 D CA -0.017 53.925 54.000 -0.095 0.000 0.895 287 D CB -0.187 40.572 40.800 -0.067 0.000 1.046 287 D HN 0.362 nan 8.370 nan 0.000 0.498 288 Y N 1.136 121.463 120.300 0.043 0.000 2.528 288 Y HA 0.485 5.013 4.550 -0.036 0.000 0.335 288 Y C 0.819 176.748 175.900 0.049 0.000 1.093 288 Y CA -0.743 57.387 58.100 0.050 0.000 1.134 288 Y CB 1.903 40.405 38.460 0.071 0.000 1.253 288 Y HN 0.328 nan 8.280 nan 0.000 0.478 289 S N 1.872 117.714 115.700 0.237 0.000 2.627 289 S HA 0.774 5.220 4.470 -0.040 0.000 0.283 289 S C -1.189 173.488 174.600 0.129 0.000 1.127 289 S CA -0.972 57.318 58.200 0.150 0.000 0.863 289 S CB 2.025 65.281 63.200 0.094 0.000 1.121 289 S HN 0.729 nan 8.310 nan 0.000 0.479 290 M N 2.552 122.209 119.600 0.095 0.000 2.124 290 M HA 0.529 4.985 4.480 -0.040 0.000 0.280 290 M C -1.582 174.749 176.300 0.051 0.000 0.954 290 M CA -0.415 54.929 55.300 0.074 0.000 0.958 290 M CB 1.315 33.965 32.600 0.085 0.000 1.611 290 M HN 0.827 nan 8.290 nan 0.000 0.449 291 R N 4.705 125.228 120.500 0.039 0.000 2.832 291 R HA 0.679 4.995 4.340 -0.040 0.000 0.271 291 R C -0.779 175.531 176.300 0.018 0.000 0.996 291 R CA -0.773 55.344 56.100 0.027 0.000 0.977 291 R CB 1.065 31.380 30.300 0.025 0.000 1.168 291 R HN 0.761 nan 8.270 nan 0.000 0.482 292 I N 1.038 121.616 120.570 0.013 0.000 2.472 292 I HA 0.107 4.253 4.170 -0.040 0.000 0.290 292 I C 1.526 177.646 176.117 0.004 0.000 1.016 292 I CA -0.924 60.379 61.300 0.006 0.000 1.348 292 I CB 1.311 39.313 38.000 0.005 0.000 1.417 292 I HN 0.224 nan 8.210 nan 0.000 0.521 293 V N 0.000 119.914 119.914 -0.000 0.000 2.409 293 V HA 0.000 4.096 4.120 -0.040 0.000 0.244 293 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 293 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 293 V HN 0.000 nan 8.190 nan 0.000 0.556