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 3blh_1_B DATA FIRST_RESID 5 DATA SEQUENCE RKNNNKRWYF TREQLENSPS RRFGVDPDKE LSYRQQAANL LQDMGQRLNV DATA SEQUENCE SQLTINTAIV YMHRFYMIQS FTRFPGNSVA PAALFLAAKV EGQPKKLEHV DATA SEQUENCE IKVAHTCLHP QESLPDTRSE AYLQQVQDLV ILESIILQTL GFELTIDHPH DATA SEQUENCE THVVKCTQLV RASKDLAQTS YFMATNSLHL TTFSLQYTPP VVACVCIHLA DATA SEQUENCE CKWSNWEIPV STDGKHWWEY VDATVTLELL DELTHELLQI LEKTPNRLKR DATA SEQUENCE IWNWR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.361 176.300 0.102 0.000 0.893 5 R CA 0.000 56.157 56.100 0.096 0.000 0.921 5 R CB 0.000 30.366 30.300 0.111 0.000 0.687 6 K N 2.669 123.138 120.400 0.116 0.000 2.361 6 K HA 0.087 4.416 4.320 0.016 0.000 0.283 6 K C 0.065 176.751 176.600 0.143 0.000 1.078 6 K CA 0.330 56.688 56.287 0.118 0.000 1.041 6 K CB 0.019 32.604 32.500 0.141 0.000 0.932 6 K HN 0.425 nan 8.250 nan 0.000 0.462 7 N N 1.716 120.479 118.700 0.105 0.000 2.718 7 N HA 0.200 4.950 4.740 0.016 0.000 0.298 7 N C 0.507 176.041 175.510 0.040 0.000 1.369 7 N CA -0.410 52.703 53.050 0.104 0.000 0.839 7 N CB 0.280 38.824 38.487 0.095 0.000 1.108 7 N HN 0.386 nan 8.380 nan 0.000 0.489 8 N N 0.751 119.448 118.700 -0.005 0.000 2.381 8 N HA 0.092 4.842 4.740 0.016 0.000 0.289 8 N C 0.723 176.252 175.510 0.031 0.000 1.288 8 N CA -0.238 52.816 53.050 0.008 0.000 0.960 8 N CB -0.178 38.297 38.487 -0.021 0.000 1.116 8 N HN 0.334 nan 8.380 nan 0.000 0.557 9 N N 0.294 119.011 118.700 0.029 0.000 2.396 9 N HA -0.018 4.731 4.740 0.016 0.000 0.180 9 N C 0.235 175.799 175.510 0.089 0.000 1.028 9 N CA 1.011 54.097 53.050 0.060 0.000 0.893 9 N CB 0.152 38.651 38.487 0.020 0.000 0.967 9 N HN 0.421 nan 8.380 nan 0.000 0.440 10 K N -0.190 120.223 120.400 0.022 0.000 2.438 10 K HA 0.214 4.543 4.320 0.016 0.000 0.205 10 K C 1.325 177.848 176.600 -0.130 0.000 1.033 10 K CA -0.208 56.090 56.287 0.019 0.000 1.089 10 K CB 1.067 33.536 32.500 -0.052 0.000 0.857 10 K HN 0.012 nan 8.250 nan 0.000 0.522 11 R N 0.302 120.688 120.500 -0.190 0.000 2.091 11 R HA -0.132 4.217 4.340 0.016 0.000 0.238 11 R C 0.387 176.235 176.300 -0.753 0.000 1.136 11 R CA 1.645 57.458 56.100 -0.479 0.000 0.959 11 R CB 0.017 30.000 30.300 -0.528 0.000 0.856 11 R HN 0.275 nan 8.270 nan 0.000 0.437 12 W N -0.438 120.705 121.300 -0.261 0.000 3.194 12 W HA 0.272 4.942 4.660 0.017 0.000 0.408 12 W C -0.855 175.256 176.519 -0.681 0.000 1.072 12 W CA -0.838 56.302 57.345 -0.342 0.000 1.953 12 W CB 0.368 29.729 29.460 -0.165 0.000 1.091 12 W HN -0.034 nan 8.180 nan 0.000 0.699 13 Y N 0.250 120.326 120.300 -0.373 0.000 2.364 13 Y HA 0.511 5.071 4.550 0.016 0.000 0.340 13 Y C -0.338 175.247 175.900 -0.524 0.000 0.975 13 Y CA -1.500 56.461 58.100 -0.231 0.000 1.089 13 Y CB 0.949 39.341 38.460 -0.114 0.000 1.192 13 Y HN -0.287 nan 8.280 nan 0.000 0.454 14 F N 0.259 120.250 119.950 0.067 0.000 2.561 14 F HA 0.543 5.079 4.527 0.016 0.000 0.321 14 F C 0.408 176.199 175.800 -0.014 0.000 1.065 14 F CA -1.230 56.780 58.000 0.018 0.000 0.934 14 F CB 1.893 40.903 39.000 0.017 0.000 1.215 14 F HN 0.403 nan 8.300 nan 0.000 0.471 15 T N -1.708 112.937 114.554 0.152 0.000 2.828 15 T HA 0.301 4.660 4.350 0.016 0.000 0.290 15 T C 1.148 175.903 174.700 0.093 0.000 1.019 15 T CA -0.685 61.462 62.100 0.077 0.000 1.031 15 T CB 1.043 69.943 68.868 0.053 0.000 1.001 15 T HN 0.646 nan 8.240 nan 0.000 0.531 16 R N 0.261 120.798 120.500 0.062 0.000 2.120 16 R HA -0.105 4.244 4.340 0.016 0.000 0.234 16 R C 2.499 178.837 176.300 0.063 0.000 1.123 16 R CA 1.761 57.901 56.100 0.066 0.000 0.975 16 R CB -0.329 30.011 30.300 0.067 0.000 0.866 16 R HN 0.944 nan 8.270 nan 0.000 0.446 17 E N 1.238 121.473 120.200 0.057 0.000 2.106 17 E HA -0.228 4.132 4.350 0.016 0.000 0.192 17 E C 1.832 178.468 176.600 0.060 0.000 0.984 17 E CA 1.191 57.621 56.400 0.050 0.000 0.806 17 E CB 0.066 29.789 29.700 0.039 0.000 0.750 17 E HN 0.330 nan 8.360 nan 0.000 0.458 18 Q N 0.141 119.995 119.800 0.089 0.000 2.124 18 Q HA -0.114 4.235 4.340 0.016 0.000 0.202 18 Q C 2.348 178.392 176.000 0.074 0.000 0.977 18 Q CA 1.369 57.245 55.803 0.121 0.000 0.850 18 Q CB -0.014 28.873 28.738 0.248 0.000 0.901 18 Q HN 0.399 nan 8.270 nan 0.000 0.429 19 L N 0.142 121.403 121.223 0.064 0.000 2.093 19 L HA -0.178 4.172 4.340 0.016 0.000 0.208 19 L C 2.389 179.276 176.870 0.028 0.000 1.085 19 L CA 0.835 55.686 54.840 0.018 0.000 0.755 19 L CB -0.241 41.839 42.059 0.036 0.000 0.904 19 L HN 0.198 nan 8.230 nan 0.000 0.435 20 E N 1.003 121.226 120.200 0.039 0.000 2.031 20 E HA -0.166 4.194 4.350 0.016 0.000 0.193 20 E C 0.853 177.473 176.600 0.033 0.000 0.994 20 E CA 1.169 57.590 56.400 0.035 0.000 0.800 20 E CB -0.071 29.648 29.700 0.033 0.000 0.752 20 E HN 0.284 nan 8.360 nan 0.000 0.447 21 N N 1.398 120.117 118.700 0.033 0.000 3.254 21 N HA 0.031 4.781 4.740 0.016 0.000 0.308 21 N C -0.820 174.709 175.510 0.033 0.000 1.281 21 N CA 0.307 53.374 53.050 0.029 0.000 1.212 21 N CB 0.058 38.560 38.487 0.025 0.000 1.478 21 N HN 0.190 nan 8.380 nan 0.000 0.548 22 S N -0.453 115.273 115.700 0.043 0.000 2.652 22 S HA 0.421 4.900 4.470 0.016 0.000 0.270 22 S C -1.484 173.174 174.600 0.096 0.000 1.243 22 S CA -1.096 57.136 58.200 0.054 0.000 0.999 22 S CB 1.846 65.092 63.200 0.077 0.000 0.973 22 S HN -0.041 nan 8.310 nan 0.000 0.544 23 P HA -0.061 nan 4.420 nan 0.000 0.216 23 P C 1.446 178.957 177.300 0.352 0.000 1.153 23 P CA 1.361 64.587 63.100 0.209 0.000 0.858 23 P CB -0.147 31.660 31.700 0.178 0.000 0.789 24 S N -0.758 115.134 115.700 0.319 0.000 2.383 24 S HA -0.159 4.321 4.470 0.016 0.000 0.227 24 S C 2.021 176.801 174.600 0.300 0.000 1.026 24 S CA 1.136 59.564 58.200 0.380 0.000 0.981 24 S CB -0.614 62.830 63.200 0.407 0.000 0.818 24 S HN 0.045 nan 8.310 nan 0.000 0.472 25 R N 1.932 122.544 120.500 0.187 0.000 2.105 25 R HA 0.022 4.372 4.340 0.016 0.000 0.239 25 R C 2.245 178.580 176.300 0.058 0.000 1.135 25 R CA 1.363 57.526 56.100 0.105 0.000 0.967 25 R CB -0.354 29.983 30.300 0.062 0.000 0.861 25 R HN 0.324 nan 8.270 nan 0.000 0.442 26 R N -0.946 119.561 120.500 0.012 0.000 2.152 26 R HA -0.108 4.242 4.340 0.016 0.000 0.232 26 R C 0.415 176.493 176.300 -0.370 0.000 1.117 26 R CA 1.330 57.298 56.100 -0.221 0.000 0.981 26 R CB -0.060 30.022 30.300 -0.362 0.000 0.870 26 R HN 0.258 nan 8.270 nan 0.000 0.451 27 F N -0.440 119.546 119.950 0.061 0.000 2.684 27 F HA 0.357 4.893 4.527 0.016 0.000 0.298 27 F C 1.175 177.012 175.800 0.061 0.000 1.120 27 F CA 0.325 58.361 58.000 0.060 0.000 1.332 27 F CB 1.210 40.253 39.000 0.071 0.000 0.986 27 F HN 0.205 nan 8.300 nan 0.000 0.524 28 G N 0.429 109.320 108.800 0.153 0.000 2.132 28 G HA2 -0.239 3.730 3.960 0.016 0.000 0.234 28 G HA3 -0.239 3.730 3.960 0.016 0.000 0.234 28 G C -0.164 174.803 174.900 0.111 0.000 0.989 28 G CA -0.092 45.072 45.100 0.106 0.000 0.676 28 G HN 0.141 nan 8.290 nan 0.000 0.522 29 V N 1.598 121.599 119.914 0.145 0.000 2.408 29 V HA 0.329 4.458 4.120 0.016 0.000 0.267 29 V C 0.600 176.723 176.094 0.048 0.000 1.047 29 V CA -0.893 61.475 62.300 0.114 0.000 0.937 29 V CB 1.032 32.971 31.823 0.194 0.000 0.999 29 V HN 0.293 nan 8.190 nan 0.000 0.472 30 D N 6.897 127.294 120.400 -0.005 0.000 2.443 30 D HA 0.069 4.719 4.640 0.016 0.000 0.234 30 D C -1.330 174.942 176.300 -0.046 0.000 1.172 30 D CA -1.231 52.752 54.000 -0.028 0.000 0.878 30 D CB 0.454 41.221 40.800 -0.054 0.000 1.204 30 D HN 0.257 nan 8.370 nan 0.000 0.453 31 P HA -0.157 nan 4.420 nan 0.000 0.214 31 P C 0.725 177.980 177.300 -0.075 0.000 1.163 31 P CA 1.233 64.315 63.100 -0.029 0.000 0.889 31 P CB 0.226 31.918 31.700 -0.013 0.000 0.790 32 D N -0.960 119.387 120.400 -0.089 0.000 2.117 32 D HA -0.161 4.489 4.640 0.016 0.000 0.197 32 D C 1.898 178.068 176.300 -0.217 0.000 0.987 32 D CA 1.229 55.157 54.000 -0.120 0.000 0.829 32 D CB -0.493 40.250 40.800 -0.096 0.000 0.961 32 D HN 0.020 nan 8.370 nan 0.000 0.460 33 K N 1.063 121.294 120.400 -0.283 0.000 2.032 33 K HA -0.166 4.164 4.320 0.016 0.000 0.209 33 K C 1.900 178.039 176.600 -0.768 0.000 1.048 33 K CA 1.421 57.378 56.287 -0.550 0.000 0.927 33 K CB -0.222 31.985 32.500 -0.488 0.000 0.712 33 K HN 0.171 nan 8.250 nan 0.000 0.441 34 E N -0.062 119.880 120.200 -0.430 0.000 2.110 34 E HA -0.171 4.189 4.350 0.016 0.000 0.193 34 E C 1.874 178.324 176.600 -0.250 0.000 0.988 34 E CA 1.107 57.323 56.400 -0.306 0.000 0.804 34 E CB -0.093 29.602 29.700 -0.008 0.000 0.745 34 E HN 0.285 nan 8.360 nan 0.000 0.458 35 L N 0.509 121.629 121.223 -0.172 0.000 2.046 35 L HA -0.167 4.182 4.340 0.016 0.000 0.208 35 L C 2.673 179.456 176.870 -0.145 0.000 1.077 35 L CA 1.215 55.996 54.840 -0.097 0.000 0.747 35 L CB -0.456 41.560 42.059 -0.071 0.000 0.896 35 L HN 0.157 nan 8.230 nan 0.000 0.432 36 S N -1.077 114.472 115.700 -0.252 0.000 2.356 36 S HA -0.179 4.301 4.470 0.016 0.000 0.223 36 S C 1.921 176.398 174.600 -0.204 0.000 1.032 36 S CA 1.108 59.166 58.200 -0.237 0.000 1.005 36 S CB -0.364 62.655 63.200 -0.303 0.000 0.867 36 S HN 0.292 nan 8.310 nan 0.000 0.449 37 Y N 2.025 122.056 120.300 -0.447 0.000 2.207 37 Y HA -0.069 4.490 4.550 0.016 0.000 0.287 37 Y C 2.431 178.031 175.900 -0.500 0.000 1.156 37 Y CA 0.533 58.193 58.100 -0.734 0.000 1.182 37 Y CB -0.702 36.733 38.460 -1.708 0.000 0.979 37 Y HN 0.202 nan 8.280 nan 0.000 0.521 38 R N -0.217 120.193 120.500 -0.149 0.000 2.066 38 R HA -0.177 4.173 4.340 0.016 0.000 0.232 38 R C 2.212 178.507 176.300 -0.008 0.000 1.131 38 R CA 1.543 57.677 56.100 0.057 0.000 0.955 38 R CB -0.434 29.974 30.300 0.179 0.000 0.851 38 R HN 0.414 nan 8.270 nan 0.000 0.432 39 Q N 0.417 120.207 119.800 -0.016 0.000 2.124 39 Q HA -0.191 4.158 4.340 0.016 0.000 0.202 39 Q C 2.089 178.082 176.000 -0.012 0.000 0.977 39 Q CA 1.462 57.260 55.803 -0.008 0.000 0.850 39 Q CB 0.096 28.827 28.738 -0.013 0.000 0.901 39 Q HN 0.426 nan 8.270 nan 0.000 0.429 40 Q N -0.345 119.444 119.800 -0.019 0.000 2.123 40 Q HA -0.068 4.282 4.340 0.016 0.000 0.199 40 Q C 2.093 178.085 176.000 -0.013 0.000 0.966 40 Q CA 1.102 56.898 55.803 -0.011 0.000 0.845 40 Q CB -0.108 28.628 28.738 -0.002 0.000 0.907 40 Q HN 0.362 nan 8.270 nan 0.000 0.439 41 A N 1.292 124.110 122.820 -0.003 0.000 1.902 41 A HA -0.125 4.204 4.320 0.016 0.000 0.217 41 A C 2.314 179.859 177.584 -0.066 0.000 1.181 41 A CA 1.593 53.632 52.037 0.003 0.000 0.623 41 A CB -0.826 18.226 19.000 0.087 0.000 0.818 41 A HN 0.386 nan 8.150 nan 0.000 0.443 42 A N 0.281 123.027 122.820 -0.123 0.000 1.902 42 A HA -0.197 4.132 4.320 0.016 0.000 0.217 42 A C 1.914 179.400 177.584 -0.163 0.000 1.181 42 A CA 1.849 53.731 52.037 -0.260 0.000 0.623 42 A CB -0.634 18.136 19.000 -0.382 0.000 0.818 42 A HN 0.544 nan 8.150 nan 0.000 0.443 43 N N -0.164 118.528 118.700 -0.012 0.000 2.120 43 N HA -0.137 4.613 4.740 0.016 0.000 0.188 43 N C 1.568 177.086 175.510 0.014 0.000 1.024 43 N CA 1.475 54.561 53.050 0.059 0.000 0.852 43 N CB -0.620 37.895 38.487 0.047 0.000 1.003 43 N HN 0.419 nan 8.380 nan 0.000 0.424 44 L N 1.076 122.289 121.223 -0.016 0.000 2.046 44 L HA -0.019 4.330 4.340 0.016 0.000 0.208 44 L C 1.941 178.793 176.870 -0.030 0.000 1.077 44 L CA 1.259 56.084 54.840 -0.025 0.000 0.747 44 L CB -0.619 41.421 42.059 -0.031 0.000 0.896 44 L HN 0.111 nan 8.230 nan 0.000 0.432 45 L N -0.973 120.219 121.223 -0.052 0.000 2.046 45 L HA -0.233 4.117 4.340 0.016 0.000 0.208 45 L C 2.636 179.481 176.870 -0.042 0.000 1.077 45 L CA 1.525 56.326 54.840 -0.065 0.000 0.747 45 L CB -0.528 41.463 42.059 -0.114 0.000 0.896 45 L HN 0.383 nan 8.230 nan 0.000 0.432 46 Q N 0.071 119.866 119.800 -0.010 0.000 2.079 46 Q HA -0.227 4.122 4.340 0.016 0.000 0.200 46 Q C 1.794 177.811 176.000 0.028 0.000 0.974 46 Q CA 1.835 57.669 55.803 0.051 0.000 0.840 46 Q CB -0.126 28.733 28.738 0.202 0.000 0.898 46 Q HN 0.357 nan 8.270 nan 0.000 0.430 47 D N -0.574 119.837 120.400 0.019 0.000 2.092 47 D HA -0.178 4.471 4.640 0.016 0.000 0.193 47 D C 1.809 178.109 176.300 -0.001 0.000 0.994 47 D CA 1.702 55.706 54.000 0.008 0.000 0.828 47 D CB -0.114 40.685 40.800 -0.000 0.000 0.963 47 D HN 0.341 nan 8.370 nan 0.000 0.450 48 M N -0.259 119.334 119.600 -0.012 0.000 2.080 48 M HA -0.068 4.421 4.480 0.016 0.000 0.260 48 M C 2.378 178.661 176.300 -0.027 0.000 1.068 48 M CA 1.803 57.090 55.300 -0.021 0.000 1.109 48 M CB -0.622 31.962 32.600 -0.026 0.000 1.342 48 M HN 0.133 nan 8.290 nan 0.000 0.405 49 G N -0.338 108.448 108.800 -0.025 0.000 2.422 49 G HA2 -0.225 3.744 3.960 0.016 0.000 0.218 49 G HA3 -0.225 3.744 3.960 0.016 0.000 0.218 49 G C 1.403 176.294 174.900 -0.014 0.000 1.146 49 G CA 0.625 45.709 45.100 -0.027 0.000 0.769 49 G HN 0.486 nan 8.290 nan 0.000 0.547 50 Q N -0.218 119.582 119.800 -0.001 0.000 2.046 50 Q HA 0.004 4.354 4.340 0.016 0.000 0.200 50 Q C 2.834 178.841 176.000 0.011 0.000 0.975 50 Q CA 0.947 56.756 55.803 0.010 0.000 0.836 50 Q CB -0.116 28.633 28.738 0.017 0.000 0.896 50 Q HN 0.385 nan 8.270 nan 0.000 0.428 51 R N 0.183 120.687 120.500 0.007 0.000 2.115 51 R HA -0.066 4.283 4.340 0.016 0.000 0.230 51 R C 1.986 178.295 176.300 0.015 0.000 1.111 51 R CA 0.856 56.967 56.100 0.017 0.000 0.976 51 R CB -0.165 30.145 30.300 0.017 0.000 0.870 51 R HN 0.252 nan 8.270 nan 0.000 0.445 52 L N 0.507 121.711 121.223 -0.033 0.000 2.554 52 L HA 0.018 4.368 4.340 0.016 0.000 0.226 52 L C 0.291 177.160 176.870 -0.002 0.000 1.137 52 L CA 0.001 54.785 54.840 -0.092 0.000 0.863 52 L CB -0.239 41.715 42.059 -0.175 0.000 0.985 52 L HN 0.255 nan 8.230 nan 0.000 0.451 53 N N 0.178 118.886 118.700 0.013 0.000 2.754 53 N HA -0.157 4.593 4.740 0.016 0.000 0.248 53 N C -0.280 175.238 175.510 0.014 0.000 1.093 53 N CA 0.812 53.876 53.050 0.025 0.000 0.699 53 N CB -1.280 37.236 38.487 0.048 0.000 1.016 53 N HN 0.223 nan 8.380 nan 0.000 0.552 54 V N -2.214 117.698 119.914 -0.004 0.000 3.170 54 V HA 0.783 4.912 4.120 0.016 0.000 0.309 54 V C 1.185 177.272 176.094 -0.012 0.000 1.071 54 V CA -0.201 62.093 62.300 -0.011 0.000 1.063 54 V CB 1.454 33.261 31.823 -0.026 0.000 1.123 54 V HN 0.462 nan 8.190 nan 0.000 0.464 55 S N 0.579 116.268 115.700 -0.018 0.000 2.614 55 S HA 0.183 4.662 4.470 0.016 0.000 0.265 55 S C 0.862 175.441 174.600 -0.036 0.000 1.303 55 S CA 0.508 58.697 58.200 -0.018 0.000 1.000 55 S CB 1.110 64.299 63.200 -0.018 0.000 0.935 55 S HN 0.932 nan 8.310 nan 0.000 0.551 56 Q N 0.090 119.878 119.800 -0.020 0.000 2.124 56 Q HA -0.083 4.267 4.340 0.016 0.000 0.202 56 Q C 1.778 177.669 176.000 -0.182 0.000 0.977 56 Q CA 1.677 57.448 55.803 -0.053 0.000 0.850 56 Q CB -0.732 28.028 28.738 0.036 0.000 0.901 56 Q HN 0.784 nan 8.270 nan 0.000 0.429 57 L N -0.133 120.983 121.223 -0.179 0.000 2.013 57 L HA -0.189 4.161 4.340 0.016 0.000 0.212 57 L C 1.926 178.670 176.870 -0.211 0.000 1.073 57 L CA 2.599 57.287 54.840 -0.253 0.000 0.753 57 L CB -1.236 40.751 42.059 -0.121 0.000 0.890 57 L HN 0.246 nan 8.230 nan 0.000 0.432 58 T N 0.027 114.503 114.554 -0.130 0.000 2.708 58 T HA -0.127 4.233 4.350 0.016 0.000 0.266 58 T C 1.990 176.599 174.700 -0.150 0.000 1.037 58 T CA 1.971 64.001 62.100 -0.116 0.000 1.146 58 T CB -0.364 68.459 68.868 -0.075 0.000 0.865 58 T HN 0.359 nan 8.240 nan 0.000 0.435 59 I N 1.656 122.142 120.570 -0.140 0.000 2.163 59 I HA -0.228 3.951 4.170 0.016 0.000 0.243 59 I C 2.419 178.413 176.117 -0.204 0.000 1.085 59 I CA 1.017 62.231 61.300 -0.144 0.000 1.347 59 I CB -0.414 37.529 38.000 -0.095 0.000 1.044 59 I HN 0.163 nan 8.210 nan 0.000 0.408 60 N N 0.340 118.875 118.700 -0.276 0.000 2.069 60 N HA -0.153 4.597 4.740 0.016 0.000 0.191 60 N C 1.880 177.272 175.510 -0.197 0.000 1.031 60 N CA 1.856 54.693 53.050 -0.355 0.000 0.852 60 N CB -0.770 37.240 38.487 -0.795 0.000 1.018 60 N HN 0.291 nan 8.380 nan 0.000 0.423 61 T N 0.924 115.370 114.554 -0.179 0.000 2.684 61 T HA -0.095 4.265 4.350 0.016 0.000 0.267 61 T C 1.909 176.233 174.700 -0.627 0.000 1.036 61 T CA 1.510 63.479 62.100 -0.220 0.000 1.148 61 T CB -0.401 68.322 68.868 -0.242 0.000 0.863 61 T HN 0.369 nan 8.240 nan 0.000 0.436 62 A N 0.919 123.470 122.820 -0.448 0.000 1.933 62 A HA -0.007 4.322 4.320 0.016 0.000 0.218 62 A C 2.266 179.720 177.584 -0.218 0.000 1.175 62 A CA 1.114 52.950 52.037 -0.336 0.000 0.628 62 A CB -0.734 18.173 19.000 -0.155 0.000 0.814 62 A HN 0.551 nan 8.150 nan 0.000 0.444 63 I N -0.475 119.972 120.570 -0.204 0.000 2.226 63 I HA -0.208 3.971 4.170 0.016 0.000 0.245 63 I C 2.289 178.359 176.117 -0.079 0.000 1.100 63 I CA 1.078 62.271 61.300 -0.179 0.000 1.374 63 I CB -0.336 37.542 38.000 -0.203 0.000 1.057 63 I HN 0.153 nan 8.210 nan 0.000 0.413 64 V N 0.263 120.164 119.914 -0.023 0.000 2.358 64 V HA -0.288 3.842 4.120 0.016 0.000 0.246 64 V C 2.347 178.469 176.094 0.047 0.000 1.047 64 V CA 1.723 64.056 62.300 0.055 0.000 1.035 64 V CB -0.795 31.027 31.823 -0.003 0.000 0.658 64 V HN 0.267 nan 8.190 nan 0.000 0.452 65 Y N -0.848 119.383 120.300 -0.115 0.000 2.081 65 Y HA -0.296 4.265 4.550 0.017 0.000 0.280 65 Y C 2.598 178.404 175.900 -0.156 0.000 1.163 65 Y CA 1.539 59.526 58.100 -0.188 0.000 1.135 65 Y CB -1.085 37.257 38.460 -0.197 0.000 0.970 65 Y HN 0.168 nan 8.280 nan 0.000 0.498 66 M N -0.501 119.121 119.600 0.037 0.000 2.080 66 M HA -0.261 4.229 4.480 0.016 0.000 0.260 66 M C 2.057 178.439 176.300 0.136 0.000 1.068 66 M CA 2.010 57.314 55.300 0.007 0.000 1.109 66 M CB -0.863 31.722 32.600 -0.024 0.000 1.342 66 M HN 0.322 nan 8.290 nan 0.000 0.405 67 H N 0.256 119.401 119.070 0.124 0.000 2.319 67 H HA -0.100 4.466 4.556 0.016 0.000 0.299 67 H C 2.271 177.641 175.328 0.069 0.000 1.092 67 H CA 1.958 58.081 56.048 0.126 0.000 1.302 67 H CB -0.341 29.462 29.762 0.068 0.000 1.373 67 H HN 0.456 nan 8.280 nan 0.000 0.497 68 R N -0.534 120.029 120.500 0.105 0.000 2.075 68 R HA -0.123 4.227 4.340 0.016 0.000 0.232 68 R C 2.340 178.630 176.300 -0.016 0.000 1.126 68 R CA 1.166 57.231 56.100 -0.059 0.000 0.963 68 R CB -0.510 29.436 30.300 -0.590 0.000 0.858 68 R HN 0.192 nan 8.270 nan 0.000 0.435 69 F N 0.345 120.141 119.950 -0.258 0.000 2.154 69 F HA -0.258 4.279 4.527 0.016 0.000 0.301 69 F C 1.257 176.798 175.800 -0.431 0.000 1.087 69 F CA 1.531 59.289 58.000 -0.404 0.000 1.274 69 F CB -0.080 38.547 39.000 -0.622 0.000 1.009 69 F HN 0.001 nan 8.300 nan 0.000 0.485 70 Y N -0.929 119.336 120.300 -0.059 0.000 2.490 70 Y HA 0.017 4.576 4.550 0.016 0.000 0.281 70 Y C 1.744 177.566 175.900 -0.130 0.000 1.174 70 Y CA 0.045 58.028 58.100 -0.196 0.000 1.295 70 Y CB -0.458 37.838 38.460 -0.273 0.000 1.062 70 Y HN 0.056 nan 8.280 nan 0.000 0.522 71 M N -0.952 118.641 119.600 -0.013 0.000 2.558 71 M HA 0.002 4.492 4.480 0.016 0.000 0.255 71 M C 1.118 177.387 176.300 -0.053 0.000 1.113 71 M CA 0.829 56.053 55.300 -0.126 0.000 1.097 71 M CB -0.172 32.198 32.600 -0.384 0.000 1.426 71 M HN 0.229 nan 8.290 nan 0.000 0.488 72 I N -1.470 119.044 120.570 -0.093 0.000 3.812 72 I HA 0.107 4.286 4.170 0.016 0.000 0.292 72 I C 0.882 176.873 176.117 -0.210 0.000 1.206 72 I CA 0.541 61.765 61.300 -0.128 0.000 1.370 72 I CB -0.571 37.343 38.000 -0.143 0.000 1.328 72 I HN 0.141 nan 8.210 nan 0.000 0.453 73 Q N 0.767 120.299 119.800 -0.446 0.000 2.195 73 Q HA 0.405 4.754 4.340 0.016 0.000 0.250 73 Q C -0.196 175.793 176.000 -0.017 0.000 0.988 73 Q CA -0.255 55.334 55.803 -0.357 0.000 0.911 73 Q CB 2.315 30.474 28.738 -0.964 0.000 1.258 73 Q HN 0.052 nan 8.270 nan 0.000 0.475 74 S N -0.429 115.352 115.700 0.135 0.000 2.509 74 S HA 0.364 4.843 4.470 0.016 0.000 0.297 74 S C 0.412 175.162 174.600 0.251 0.000 1.118 74 S CA -0.517 57.797 58.200 0.190 0.000 1.074 74 S CB 0.279 63.483 63.200 0.008 0.000 1.038 74 S HN 0.460 nan 8.310 nan 0.000 0.498 75 F N 2.415 122.498 119.950 0.222 0.000 2.250 75 F HA -0.074 4.462 4.527 0.016 0.000 0.301 75 F C 2.895 178.687 175.800 -0.013 0.000 1.077 75 F CA 1.769 59.798 58.000 0.047 0.000 1.348 75 F CB -0.692 38.230 39.000 -0.129 0.000 1.040 75 F HN 0.801 nan 8.300 nan 0.000 0.509 76 T N -1.985 112.647 114.554 0.130 0.000 2.915 76 T HA -0.193 4.167 4.350 0.016 0.000 0.269 76 T C 2.015 176.621 174.700 -0.157 0.000 1.071 76 T CA 1.324 63.406 62.100 -0.030 0.000 1.132 76 T CB -0.243 68.582 68.868 -0.072 0.000 0.878 76 T HN 0.325 nan 8.240 nan 0.000 0.479 77 R N -0.504 119.877 120.500 -0.198 0.000 2.167 77 R HA 0.330 4.680 4.340 0.016 0.000 0.201 77 R C -0.478 175.528 176.300 -0.491 0.000 1.024 77 R CA 0.128 55.994 56.100 -0.391 0.000 1.053 77 R CB 0.365 30.367 30.300 -0.496 0.000 0.987 77 R HN 0.422 nan 8.270 nan 0.000 0.493 78 F N 2.319 122.307 119.950 0.063 0.000 2.430 78 F HA 0.468 5.005 4.527 0.016 0.000 0.362 78 F C -2.215 173.697 175.800 0.187 0.000 1.103 78 F CA -2.990 55.089 58.000 0.130 0.000 1.045 78 F CB 1.650 40.785 39.000 0.226 0.000 1.276 78 F HN -0.098 nan 8.300 nan 0.000 0.444 79 P HA 0.069 nan 4.420 nan 0.000 0.268 79 P C 1.061 178.489 177.300 0.214 0.000 1.205 79 P CA 0.256 63.442 63.100 0.143 0.000 0.771 79 P CB 1.035 32.754 31.700 0.032 0.000 0.858 80 G N 2.999 111.934 108.800 0.226 0.000 2.469 80 G HA2 -0.302 3.668 3.960 0.016 0.000 0.220 80 G HA3 -0.302 3.668 3.960 0.016 0.000 0.220 80 G C 1.226 176.187 174.900 0.102 0.000 1.136 80 G CA 0.606 45.848 45.100 0.236 0.000 0.759 80 G HN 0.442 nan 8.290 nan 0.000 0.562 81 N N 0.458 119.181 118.700 0.038 0.000 2.453 81 N HA -0.010 4.740 4.740 0.016 0.000 0.183 81 N C 2.218 177.735 175.510 0.012 0.000 1.041 81 N CA 0.959 54.011 53.050 0.002 0.000 0.900 81 N CB 0.060 38.530 38.487 -0.029 0.000 0.961 81 N HN 0.260 nan 8.380 nan 0.000 0.443 82 S N -0.787 114.934 115.700 0.035 0.000 2.468 82 S HA 0.115 4.595 4.470 0.016 0.000 0.226 82 S C 2.038 176.626 174.600 -0.021 0.000 1.051 82 S CA -0.052 58.161 58.200 0.021 0.000 0.943 82 S CB 0.323 63.553 63.200 0.051 0.000 0.810 82 S HN 0.027 nan 8.310 nan 0.000 0.509 83 V N 2.361 122.259 119.914 -0.026 0.000 2.453 83 V HA -0.079 4.050 4.120 0.016 0.000 0.247 83 V C 2.635 178.637 176.094 -0.153 0.000 1.048 83 V CA 1.522 63.706 62.300 -0.193 0.000 1.049 83 V CB -1.121 30.505 31.823 -0.328 0.000 0.672 83 V HN 0.487 nan 8.190 nan 0.000 0.457 84 A N 0.901 123.688 122.820 -0.055 0.000 1.859 84 A HA -0.168 4.162 4.320 0.016 0.000 0.217 84 A C 0.570 178.128 177.584 -0.043 0.000 1.198 84 A CA 2.345 54.354 52.037 -0.045 0.000 0.629 84 A CB -2.046 16.942 19.000 -0.021 0.000 0.830 84 A HN 0.525 nan 8.150 nan 0.000 0.446 85 P HA -0.149 nan 4.420 nan 0.000 0.215 85 P C 1.762 179.067 177.300 0.008 0.000 1.157 85 P CA 2.125 65.216 63.100 -0.015 0.000 0.868 85 P CB -0.187 31.499 31.700 -0.023 0.000 0.788 86 A N 0.004 122.804 122.820 -0.033 0.000 1.902 86 A HA -0.129 4.201 4.320 0.016 0.000 0.217 86 A C 2.360 179.953 177.584 0.015 0.000 1.181 86 A CA 2.235 54.269 52.037 -0.005 0.000 0.623 86 A CB -1.664 17.278 19.000 -0.096 0.000 0.818 86 A HN 0.191 nan 8.150 nan 0.000 0.443 87 A N -0.693 122.087 122.820 -0.067 0.000 1.940 87 A HA -0.070 4.260 4.320 0.016 0.000 0.219 87 A C 2.140 179.767 177.584 0.072 0.000 1.176 87 A CA 1.837 53.867 52.037 -0.012 0.000 0.631 87 A CB -0.553 18.415 19.000 -0.053 0.000 0.814 87 A HN 0.653 nan 8.150 nan 0.000 0.446 88 L N -1.839 119.406 121.223 0.037 0.000 2.072 88 L HA 0.020 4.370 4.340 0.016 0.000 0.205 88 L C 2.149 179.061 176.870 0.071 0.000 1.079 88 L CA 1.917 56.773 54.840 0.027 0.000 0.752 88 L CB -0.788 41.275 42.059 0.006 0.000 0.906 88 L HN 0.418 nan 8.230 nan 0.000 0.436 89 F N -0.368 119.559 119.950 -0.039 0.000 2.126 89 F HA -0.252 4.285 4.527 0.016 0.000 0.299 89 F C 2.140 177.934 175.800 -0.010 0.000 1.096 89 F CA 1.986 59.968 58.000 -0.031 0.000 1.255 89 F CB -0.506 38.471 39.000 -0.040 0.000 0.997 89 F HN 0.199 nan 8.300 nan 0.000 0.479 90 L N 0.852 122.027 121.223 -0.080 0.000 2.027 90 L HA 0.030 4.380 4.340 0.016 0.000 0.206 90 L C 2.456 179.299 176.870 -0.044 0.000 1.074 90 L CA 2.174 56.922 54.840 -0.154 0.000 0.745 90 L CB -1.506 40.503 42.059 -0.084 0.000 0.898 90 L HN 0.133 nan 8.230 nan 0.000 0.433 91 A N -0.415 122.464 122.820 0.099 0.000 1.933 91 A HA -0.086 4.244 4.320 0.016 0.000 0.218 91 A C 2.438 180.000 177.584 -0.037 0.000 1.175 91 A CA 1.754 53.832 52.037 0.070 0.000 0.628 91 A CB -1.150 17.802 19.000 -0.081 0.000 0.814 91 A HN 0.600 nan 8.150 nan 0.000 0.444 92 A N -0.133 122.643 122.820 -0.073 0.000 1.902 92 A HA -0.145 4.185 4.320 0.016 0.000 0.217 92 A C 2.115 179.637 177.584 -0.104 0.000 1.181 92 A CA 1.709 53.698 52.037 -0.080 0.000 0.623 92 A CB -0.386 18.575 19.000 -0.065 0.000 0.818 92 A HN 0.541 nan 8.150 nan 0.000 0.443 93 K N -0.449 119.838 120.400 -0.187 0.000 2.026 93 K HA -0.078 4.252 4.320 0.016 0.000 0.208 93 K C 1.886 178.436 176.600 -0.084 0.000 1.048 93 K CA 1.476 57.658 56.287 -0.175 0.000 0.929 93 K CB -0.458 31.867 32.500 -0.292 0.000 0.713 93 K HN 0.294 nan 8.250 nan 0.000 0.439 94 V N 1.992 121.876 119.914 -0.050 0.000 2.407 94 V HA -0.171 3.959 4.120 0.016 0.000 0.248 94 V C 1.689 177.786 176.094 0.004 0.000 1.055 94 V CA 1.636 63.940 62.300 0.005 0.000 1.049 94 V CB -0.297 31.576 31.823 0.083 0.000 0.662 94 V HN 0.280 nan 8.190 nan 0.000 0.455 95 E N -0.190 120.003 120.200 -0.011 0.000 2.476 95 E HA 0.170 4.529 4.350 0.016 0.000 0.191 95 E C 1.682 178.275 176.600 -0.011 0.000 1.064 95 E CA 0.712 57.106 56.400 -0.009 0.000 0.866 95 E CB 0.057 29.744 29.700 -0.022 0.000 0.952 95 E HN 0.632 nan 8.360 nan 0.000 0.492 96 G N 1.968 110.758 108.800 -0.016 0.000 2.160 96 G HA2 -0.324 3.646 3.960 0.016 0.000 0.251 96 G HA3 -0.324 3.646 3.960 0.016 0.000 0.251 96 G C 0.295 175.189 174.900 -0.011 0.000 1.008 96 G CA 0.186 45.279 45.100 -0.012 0.000 0.724 96 G HN 0.352 nan 8.290 nan 0.000 0.514 97 Q N 0.085 119.874 119.800 -0.018 0.000 2.628 97 Q HA 0.237 4.587 4.340 0.016 0.000 0.397 97 Q C -2.604 173.388 176.000 -0.013 0.000 0.916 97 Q CA -1.801 53.996 55.803 -0.009 0.000 1.071 97 Q CB 1.410 30.143 28.738 -0.008 0.000 1.367 97 Q HN 0.313 nan 8.270 nan 0.000 0.404 98 P HA -0.075 nan 4.420 nan 0.000 0.262 98 P C -0.478 176.844 177.300 0.037 0.000 1.182 98 P CA 0.412 63.493 63.100 -0.031 0.000 0.761 98 P CB 0.606 32.293 31.700 -0.021 0.000 0.795 99 K N 3.154 123.594 120.400 0.066 0.000 2.207 99 K HA 0.323 4.653 4.320 0.016 0.000 0.255 99 K C 0.268 177.049 176.600 0.302 0.000 0.941 99 K CA -0.878 55.513 56.287 0.174 0.000 0.825 99 K CB 1.986 34.550 32.500 0.106 0.000 1.119 99 K HN 0.358 nan 8.250 nan 0.000 0.430 100 K N 1.623 122.205 120.400 0.302 0.000 2.414 100 K HA -0.034 4.296 4.320 0.016 0.000 0.272 100 K C 1.408 178.163 176.600 0.259 0.000 0.993 100 K CA -0.330 56.130 56.287 0.288 0.000 0.964 100 K CB 0.424 33.041 32.500 0.194 0.000 0.925 100 K HN 0.284 nan 8.250 nan 0.000 0.487 101 L N 3.308 124.611 121.223 0.134 0.000 1.990 101 L HA -0.232 4.118 4.340 0.016 0.000 0.213 101 L C 1.841 178.658 176.870 -0.089 0.000 1.072 101 L CA 1.938 56.637 54.840 -0.235 0.000 0.755 101 L CB -0.448 41.428 42.059 -0.305 0.000 0.889 101 L HN 0.696 nan 8.230 nan 0.000 0.432 102 E N -1.646 118.578 120.200 0.040 0.000 2.118 102 E HA -0.305 4.054 4.350 0.016 0.000 0.195 102 E C 2.088 178.789 176.600 0.168 0.000 0.992 102 E CA 1.432 57.909 56.400 0.128 0.000 0.804 102 E CB -0.327 29.464 29.700 0.151 0.000 0.741 102 E HN 0.711 nan 8.360 nan 0.000 0.458 103 H N 0.086 119.185 119.070 0.048 0.000 2.321 103 H HA -0.107 4.458 4.556 0.016 0.000 0.300 103 H C 2.175 177.534 175.328 0.053 0.000 1.087 103 H CA 1.235 57.316 56.048 0.054 0.000 1.319 103 H CB 0.295 30.097 29.762 0.066 0.000 1.379 103 H HN -0.020 nan 8.280 nan 0.000 0.501 104 V N 1.197 121.136 119.914 0.042 0.000 2.343 104 V HA -0.257 3.873 4.120 0.016 0.000 0.247 104 V C 2.622 178.714 176.094 -0.004 0.000 1.051 104 V CA 1.650 63.929 62.300 -0.035 0.000 1.036 104 V CB -0.416 31.405 31.823 -0.003 0.000 0.654 104 V HN 0.443 nan 8.190 nan 0.000 0.451 105 I N -0.228 120.342 120.570 0.001 0.000 2.226 105 I HA -0.292 3.887 4.170 0.016 0.000 0.245 105 I C 2.608 178.800 176.117 0.125 0.000 1.100 105 I CA 1.834 63.159 61.300 0.042 0.000 1.374 105 I CB -0.306 37.703 38.000 0.016 0.000 1.057 105 I HN 0.293 nan 8.210 nan 0.000 0.413 106 K N 0.591 121.074 120.400 0.139 0.000 2.026 106 K HA -0.153 4.176 4.320 0.016 0.000 0.208 106 K C 2.044 178.736 176.600 0.153 0.000 1.048 106 K CA 1.369 57.741 56.287 0.141 0.000 0.929 106 K CB 0.039 32.621 32.500 0.136 0.000 0.713 106 K HN 0.074 nan 8.250 nan 0.000 0.439 107 V N 1.124 121.107 119.914 0.116 0.000 2.427 107 V HA -0.214 3.915 4.120 0.016 0.000 0.248 107 V C 2.332 178.468 176.094 0.070 0.000 1.051 107 V CA 1.856 64.202 62.300 0.077 0.000 1.048 107 V CB -0.517 31.307 31.823 0.002 0.000 0.666 107 V HN 0.486 nan 8.190 nan 0.000 0.456 108 A N -0.643 122.217 122.820 0.067 0.000 1.883 108 A HA -0.317 4.013 4.320 0.016 0.000 0.217 108 A C 2.272 179.913 177.584 0.096 0.000 1.186 108 A CA 2.160 54.231 52.037 0.056 0.000 0.624 108 A CB -0.897 18.130 19.000 0.046 0.000 0.822 108 A HN 0.693 nan 8.150 nan 0.000 0.444 109 H N -0.747 118.371 119.070 0.080 0.000 2.353 109 H HA -0.112 4.453 4.556 0.016 0.000 0.300 109 H C 2.237 177.643 175.328 0.130 0.000 1.090 109 H CA 2.095 58.234 56.048 0.152 0.000 1.327 109 H CB -0.373 29.471 29.762 0.135 0.000 1.383 109 H HN 0.425 nan 8.280 nan 0.000 0.508 110 T N -0.123 114.569 114.554 0.230 0.000 2.867 110 T HA -0.108 4.252 4.350 0.016 0.000 0.268 110 T C 2.362 177.075 174.700 0.021 0.000 1.057 110 T CA 1.269 63.453 62.100 0.141 0.000 1.136 110 T CB -0.613 68.337 68.868 0.138 0.000 0.874 110 T HN 0.479 nan 8.240 nan 0.000 0.466 111 C N 0.580 119.879 119.300 -0.001 0.000 2.446 111 C HA 0.153 4.623 4.460 0.016 0.000 0.277 111 C C 2.597 177.511 174.990 -0.127 0.000 1.275 111 C CA 0.379 59.370 59.018 -0.045 0.000 1.727 111 C CB -1.159 26.562 27.740 -0.033 0.000 2.010 111 C HN 0.538 nan 8.230 nan 0.000 0.486 112 L N -1.064 120.029 121.223 -0.216 0.000 2.209 112 L HA 0.017 4.367 4.340 0.016 0.000 0.207 112 L C 0.788 177.196 176.870 -0.769 0.000 1.094 112 L CA 1.160 55.713 54.840 -0.479 0.000 0.790 112 L CB -0.314 41.416 42.059 -0.549 0.000 0.932 112 L HN 0.514 nan 8.230 nan 0.000 0.447 113 H N -1.384 117.544 119.070 -0.236 0.000 2.439 113 H HA 0.206 4.772 4.556 0.016 0.000 0.228 113 H C -1.917 173.328 175.328 -0.139 0.000 1.423 113 H CA -1.477 54.427 56.048 -0.240 0.000 1.386 113 H CB 0.664 30.158 29.762 -0.447 0.000 1.641 113 H HN -0.014 nan 8.280 nan 0.000 0.508 114 P HA -0.172 nan 4.420 nan 0.000 0.217 114 P C 1.506 178.836 177.300 0.051 0.000 1.148 114 P CA 1.342 64.456 63.100 0.022 0.000 0.828 114 P CB 0.529 32.230 31.700 0.001 0.000 0.783 115 Q N -1.107 118.724 119.800 0.051 0.000 2.402 115 Q HA 0.089 4.439 4.340 0.016 0.000 0.206 115 Q C 0.815 176.858 176.000 0.072 0.000 0.919 115 Q CA 0.639 56.473 55.803 0.052 0.000 0.923 115 Q CB -0.173 28.587 28.738 0.036 0.000 1.048 115 Q HN 0.333 nan 8.270 nan 0.000 0.515 116 E N 1.040 121.301 120.200 0.103 0.000 2.620 116 E HA 0.281 4.640 4.350 0.016 0.000 0.255 116 E C -0.618 176.108 176.600 0.210 0.000 1.346 116 E CA -0.156 56.325 56.400 0.135 0.000 1.013 116 E CB 0.618 30.388 29.700 0.117 0.000 1.131 116 E HN -0.080 nan 8.360 nan 0.000 0.608 117 S N -0.093 115.724 115.700 0.196 0.000 2.547 117 S HA 0.411 4.891 4.470 0.016 0.000 0.281 117 S C -1.276 173.283 174.600 -0.069 0.000 1.118 117 S CA -0.854 57.402 58.200 0.093 0.000 0.947 117 S CB 0.501 63.715 63.200 0.024 0.000 1.053 117 S HN 0.387 nan 8.310 nan 0.000 0.482 118 L N 5.623 126.681 121.223 -0.275 0.000 2.559 118 L HA 0.326 4.676 4.340 0.016 0.000 0.282 118 L C -2.086 174.620 176.870 -0.273 0.000 1.232 118 L CA -0.318 54.211 54.840 -0.517 0.000 0.885 118 L CB -0.293 41.541 42.059 -0.374 0.000 1.131 118 L HN 0.507 nan 8.230 nan 0.000 0.498 119 P HA 0.047 nan 4.420 nan 0.000 0.271 119 P C -1.338 175.849 177.300 -0.189 0.000 1.244 119 P CA -0.337 62.693 63.100 -0.118 0.000 0.793 119 P CB 0.296 31.990 31.700 -0.010 0.000 0.984 120 D N -0.435 119.882 120.400 -0.138 0.000 2.417 120 D HA 0.002 4.651 4.640 0.016 0.000 0.250 120 D C 0.864 177.003 176.300 -0.269 0.000 1.166 120 D CA 0.211 54.106 54.000 -0.175 0.000 0.881 120 D CB 0.231 40.974 40.800 -0.095 0.000 1.164 120 D HN 0.306 nan 8.370 nan 0.000 0.467 121 T N 1.389 115.666 114.554 -0.462 0.000 3.139 121 T HA -0.094 4.265 4.350 0.016 0.000 0.267 121 T C 1.287 175.910 174.700 -0.128 0.000 1.164 121 T CA 0.732 62.419 62.100 -0.687 0.000 1.075 121 T CB -0.169 68.341 68.868 -0.597 0.000 0.904 121 T HN 0.447 nan 8.240 nan 0.000 0.540 122 R N 1.068 121.530 120.500 -0.063 0.000 2.307 122 R HA 0.210 4.560 4.340 0.016 0.000 0.200 122 R C 0.921 177.248 176.300 0.045 0.000 0.893 122 R CA 0.183 56.290 56.100 0.013 0.000 1.042 122 R CB 0.348 30.638 30.300 -0.015 0.000 1.059 122 R HN 0.514 nan 8.270 nan 0.000 0.530 123 S N 1.026 116.755 115.700 0.048 0.000 2.584 123 S HA 0.054 4.533 4.470 0.016 0.000 0.270 123 S C 0.912 175.559 174.600 0.079 0.000 1.346 123 S CA -0.547 57.684 58.200 0.053 0.000 1.018 123 S CB 1.218 64.443 63.200 0.042 0.000 0.899 123 S HN 0.022 nan 8.310 nan 0.000 0.542 124 E N 1.147 121.372 120.200 0.043 0.000 2.208 124 E HA -0.034 4.326 4.350 0.016 0.000 0.193 124 E C 2.179 178.792 176.600 0.022 0.000 0.988 124 E CA 1.147 57.563 56.400 0.027 0.000 0.828 124 E CB -0.650 29.057 29.700 0.011 0.000 0.763 124 E HN 0.821 nan 8.360 nan 0.000 0.478 125 A N 0.091 122.932 122.820 0.035 0.000 1.968 125 A HA -0.165 4.165 4.320 0.016 0.000 0.217 125 A C 2.031 179.641 177.584 0.043 0.000 1.169 125 A CA 1.012 53.065 52.037 0.027 0.000 0.638 125 A CB -0.508 18.508 19.000 0.027 0.000 0.812 125 A HN 0.341 nan 8.150 nan 0.000 0.446 126 Y N 0.159 120.437 120.300 -0.037 0.000 2.314 126 Y HA 0.064 4.623 4.550 0.016 0.000 0.294 126 Y C 1.798 177.675 175.900 -0.038 0.000 1.119 126 Y CA 1.165 59.239 58.100 -0.043 0.000 1.179 126 Y CB -0.171 38.257 38.460 -0.054 0.000 1.025 126 Y HN 0.161 nan 8.280 nan 0.000 0.541 127 L N 0.307 121.482 121.223 -0.080 0.000 2.131 127 L HA -0.215 4.135 4.340 0.016 0.000 0.210 127 L C 2.382 179.137 176.870 -0.191 0.000 1.092 127 L CA 1.663 56.411 54.840 -0.154 0.000 0.759 127 L CB -0.454 41.595 42.059 -0.018 0.000 0.903 127 L HN 0.286 nan 8.230 nan 0.000 0.435 128 Q N 0.572 120.292 119.800 -0.135 0.000 2.137 128 Q HA -0.201 4.149 4.340 0.016 0.000 0.198 128 Q C 2.144 178.060 176.000 -0.139 0.000 0.960 128 Q CA 1.555 57.294 55.803 -0.106 0.000 0.847 128 Q CB -0.054 28.649 28.738 -0.059 0.000 0.915 128 Q HN 0.654 nan 8.270 nan 0.000 0.448 129 Q N -1.210 118.481 119.800 -0.183 0.000 2.230 129 Q HA -0.037 4.313 4.340 0.016 0.000 0.202 129 Q C 1.761 177.613 176.000 -0.245 0.000 0.963 129 Q CA 1.386 57.086 55.803 -0.172 0.000 0.866 129 Q CB -0.215 28.453 28.738 -0.117 0.000 0.931 129 Q HN 0.199 nan 8.270 nan 0.000 0.452 130 V N 1.332 121.013 119.914 -0.388 0.000 2.343 130 V HA -0.230 3.900 4.120 0.016 0.000 0.247 130 V C 2.447 178.403 176.094 -0.230 0.000 1.051 130 V CA 1.807 63.889 62.300 -0.363 0.000 1.036 130 V CB -0.513 31.041 31.823 -0.448 0.000 0.654 130 V HN 0.378 nan 8.190 nan 0.000 0.451 131 Q N -0.461 119.231 119.800 -0.179 0.000 2.167 131 Q HA -0.164 4.186 4.340 0.016 0.000 0.202 131 Q C 2.024 177.971 176.000 -0.089 0.000 0.970 131 Q CA 1.273 57.008 55.803 -0.112 0.000 0.855 131 Q CB -0.425 28.264 28.738 -0.082 0.000 0.911 131 Q HN 0.628 nan 8.270 nan 0.000 0.438 132 D N 0.482 120.826 120.400 -0.093 0.000 2.144 132 D HA -0.121 4.529 4.640 0.016 0.000 0.200 132 D C 1.984 178.244 176.300 -0.066 0.000 0.978 132 D CA 0.446 54.409 54.000 -0.061 0.000 0.833 132 D CB -0.080 40.688 40.800 -0.053 0.000 0.961 132 D HN 0.182 nan 8.370 nan 0.000 0.470 133 L N 0.390 121.547 121.223 -0.110 0.000 2.027 133 L HA -0.160 4.190 4.340 0.016 0.000 0.206 133 L C 2.308 179.113 176.870 -0.107 0.000 1.074 133 L CA 0.883 55.645 54.840 -0.130 0.000 0.745 133 L CB -0.111 41.818 42.059 -0.217 0.000 0.898 133 L HN -0.134 nan 8.230 nan 0.000 0.433 134 V N 0.410 120.256 119.914 -0.113 0.000 2.287 134 V HA -0.360 3.769 4.120 0.016 0.000 0.248 134 V C 2.374 178.459 176.094 -0.014 0.000 1.053 134 V CA 2.332 64.605 62.300 -0.047 0.000 1.027 134 V CB -0.455 31.342 31.823 -0.043 0.000 0.646 134 V HN 0.413 nan 8.190 nan 0.000 0.447 135 I N -0.951 119.607 120.570 -0.020 0.000 2.286 135 I HA -0.230 3.949 4.170 0.016 0.000 0.248 135 I C 2.272 178.390 176.117 0.001 0.000 1.115 135 I CA 1.153 62.454 61.300 0.002 0.000 1.392 135 I CB -0.247 37.758 38.000 0.009 0.000 1.065 135 I HN 0.286 nan 8.210 nan 0.000 0.418 136 L N 0.605 121.817 121.223 -0.018 0.000 2.109 136 L HA -0.155 4.194 4.340 0.016 0.000 0.207 136 L C 2.384 179.181 176.870 -0.121 0.000 1.086 136 L CA 1.700 56.508 54.840 -0.053 0.000 0.760 136 L CB -0.837 41.185 42.059 -0.062 0.000 0.910 136 L HN 0.252 nan 8.230 nan 0.000 0.437 137 E N -1.452 118.705 120.200 -0.071 0.000 2.085 137 E HA -0.243 4.117 4.350 0.016 0.000 0.194 137 E C 2.204 178.735 176.600 -0.115 0.000 0.994 137 E CA 1.415 57.774 56.400 -0.068 0.000 0.801 137 E CB 0.001 29.747 29.700 0.078 0.000 0.743 137 E HN 0.460 nan 8.360 nan 0.000 0.453 138 S N -0.045 115.618 115.700 -0.062 0.000 2.368 138 S HA -0.074 4.406 4.470 0.016 0.000 0.224 138 S C 1.976 176.523 174.600 -0.088 0.000 1.029 138 S CA 0.789 58.956 58.200 -0.055 0.000 0.988 138 S CB -0.186 63.020 63.200 0.010 0.000 0.838 138 S HN 0.305 nan 8.310 nan 0.000 0.462 139 I N 1.047 121.577 120.570 -0.067 0.000 2.286 139 I HA -0.171 4.009 4.170 0.016 0.000 0.248 139 I C 2.019 178.088 176.117 -0.081 0.000 1.115 139 I CA 1.101 62.369 61.300 -0.054 0.000 1.392 139 I CB -0.345 37.642 38.000 -0.022 0.000 1.065 139 I HN 0.332 nan 8.210 nan 0.000 0.418 140 I N 0.463 120.927 120.570 -0.177 0.000 2.163 140 I HA -0.296 3.884 4.170 0.016 0.000 0.240 140 I C 2.483 178.403 176.117 -0.328 0.000 1.081 140 I CA 1.397 62.560 61.300 -0.228 0.000 1.353 140 I CB -0.307 37.430 38.000 -0.438 0.000 1.054 140 I HN 0.159 nan 8.210 nan 0.000 0.407 141 L N 0.100 121.047 121.223 -0.460 0.000 2.043 141 L HA -0.300 4.049 4.340 0.016 0.000 0.212 141 L C 2.590 178.938 176.870 -0.870 0.000 1.075 141 L CA 1.697 56.041 54.840 -0.826 0.000 0.752 141 L CB -0.550 40.913 42.059 -0.992 0.000 0.891 141 L HN 0.355 nan 8.230 nan 0.000 0.432 142 Q N -1.387 118.147 119.800 -0.442 0.000 2.245 142 Q HA -0.107 4.243 4.340 0.016 0.000 0.201 142 Q C 2.119 178.083 176.000 -0.060 0.000 0.955 142 Q CA 1.532 57.248 55.803 -0.146 0.000 0.870 142 Q CB 0.048 28.794 28.738 0.012 0.000 0.945 142 Q HN 0.455 nan 8.270 nan 0.000 0.461 143 T N 1.120 115.621 114.554 -0.088 0.000 2.857 143 T HA -0.014 4.345 4.350 0.016 0.000 0.266 143 T C 1.545 176.304 174.700 0.099 0.000 1.048 143 T CA 0.760 62.836 62.100 -0.039 0.000 1.139 143 T CB 0.023 68.804 68.868 -0.144 0.000 0.874 143 T HN 0.197 nan 8.240 nan 0.000 0.455 144 L N 0.596 121.808 121.223 -0.019 0.000 2.599 144 L HA 0.273 4.622 4.340 0.016 0.000 0.230 144 L C 1.736 178.722 176.870 0.193 0.000 1.141 144 L CA 0.073 54.932 54.840 0.032 0.000 0.877 144 L CB -0.741 41.125 42.059 -0.322 0.000 1.009 144 L HN 0.401 nan 8.230 nan 0.000 0.447 145 G N 0.275 109.156 108.800 0.135 0.000 2.305 145 G HA2 -0.347 3.623 3.960 0.016 0.000 0.287 145 G HA3 -0.347 3.623 3.960 0.016 0.000 0.287 145 G C 0.389 175.480 174.900 0.317 0.000 1.036 145 G CA 0.272 45.518 45.100 0.244 0.000 0.887 145 G HN 0.415 nan 8.290 nan 0.000 0.505 146 F N -1.948 118.007 119.950 0.008 0.000 3.048 146 F HA -0.211 4.326 4.527 0.016 0.000 0.287 146 F C 1.085 176.877 175.800 -0.012 0.000 0.796 146 F CA 1.664 59.648 58.000 -0.027 0.000 1.111 146 F CB -1.303 37.690 39.000 -0.012 0.000 1.320 146 F HN 0.626 nan 8.300 nan 0.000 0.430 147 E N 1.588 121.857 120.200 0.115 0.000 2.003 147 E HA 0.334 4.694 4.350 0.016 0.000 0.279 147 E C 0.628 177.222 176.600 -0.010 0.000 1.132 147 E CA -0.137 56.320 56.400 0.095 0.000 0.888 147 E CB 0.135 29.947 29.700 0.187 0.000 1.056 147 E HN 0.560 nan 8.360 nan 0.000 0.399 148 L N 3.156 124.398 121.223 0.032 0.000 2.817 148 L HA 0.169 4.518 4.340 0.016 0.000 0.248 148 L C 0.324 177.291 176.870 0.163 0.000 1.133 148 L CA -0.130 54.757 54.840 0.077 0.000 0.935 148 L CB 0.753 42.824 42.059 0.020 0.000 1.266 148 L HN 0.355 nan 8.230 nan 0.000 0.535 149 T N 3.486 118.095 114.554 0.091 0.000 2.738 149 T HA 0.337 4.697 4.350 0.016 0.000 0.294 149 T C 0.091 174.805 174.700 0.024 0.000 0.914 149 T CA 0.096 62.232 62.100 0.061 0.000 1.052 149 T CB 0.813 69.716 68.868 0.058 0.000 0.897 149 T HN -0.106 nan 8.240 nan 0.000 0.522 150 I N 3.191 123.737 120.570 -0.041 0.000 2.377 150 I HA 0.348 4.528 4.170 0.016 0.000 0.293 150 I C 0.270 176.244 176.117 -0.239 0.000 0.987 150 I CA -1.149 60.045 61.300 -0.176 0.000 1.185 150 I CB 1.560 39.356 38.000 -0.340 0.000 1.341 150 I HN 0.516 nan 8.210 nan 0.000 0.455 151 D N 5.518 125.822 120.400 -0.161 0.000 2.232 151 D HA 0.273 4.923 4.640 0.016 0.000 0.242 151 D C -0.436 175.789 176.300 -0.124 0.000 1.093 151 D CA 0.035 54.001 54.000 -0.057 0.000 0.845 151 D CB 0.721 41.592 40.800 0.118 0.000 1.124 151 D HN 0.302 nan 8.370 nan 0.000 0.467 152 H N 3.392 122.566 119.070 0.173 0.000 2.533 152 H HA 0.249 4.815 4.556 0.017 0.000 0.343 152 H C -1.605 173.915 175.328 0.320 0.000 1.160 152 H CA -1.931 54.248 56.048 0.219 0.000 1.218 152 H CB 1.584 31.445 29.762 0.165 0.000 1.566 152 H HN 0.300 nan 8.280 nan 0.000 0.522 153 P HA -0.129 nan 4.420 nan 0.000 0.218 153 P C 0.832 178.285 177.300 0.255 0.000 1.148 153 P CA 1.348 64.631 63.100 0.304 0.000 0.822 153 P CB 0.236 32.009 31.700 0.122 0.000 0.784 154 H N -1.199 117.950 119.070 0.131 0.000 2.390 154 H HA -0.106 4.459 4.556 0.014 0.000 0.298 154 H C 1.906 177.300 175.328 0.109 0.000 1.106 154 H CA 2.015 58.099 56.048 0.061 0.000 1.297 154 H CB -1.670 28.046 29.762 -0.076 0.000 1.375 154 H HN 0.079 nan 8.280 nan 0.000 0.509 155 T N 0.327 115.007 114.554 0.211 0.000 2.720 155 T HA -0.170 4.190 4.350 0.016 0.000 0.268 155 T C 1.548 176.198 174.700 -0.083 0.000 1.037 155 T CA 1.624 63.725 62.100 0.002 0.000 1.144 155 T CB -0.216 68.550 68.868 -0.171 0.000 0.864 155 T HN 0.634 nan 8.240 nan 0.000 0.444 156 H N -0.139 119.016 119.070 0.143 0.000 2.470 156 H HA 0.149 4.715 4.556 0.016 0.000 0.289 156 H C 2.418 177.826 175.328 0.134 0.000 1.033 156 H CA 0.609 56.737 56.048 0.133 0.000 1.331 156 H CB -0.293 29.548 29.762 0.133 0.000 1.414 156 H HN 0.222 nan 8.280 nan 0.000 0.545 157 V N 0.846 120.893 119.914 0.222 0.000 2.229 157 V HA -0.222 3.908 4.120 0.016 0.000 0.243 157 V C 2.743 178.912 176.094 0.125 0.000 1.042 157 V CA 1.257 63.651 62.300 0.157 0.000 1.000 157 V CB -0.714 31.172 31.823 0.104 0.000 0.637 157 V HN 0.143 nan 8.190 nan 0.000 0.446 158 V N 0.016 120.010 119.914 0.133 0.000 2.252 158 V HA -0.432 3.697 4.120 0.016 0.000 0.255 158 V C 2.551 178.689 176.094 0.073 0.000 1.071 158 V CA 2.588 64.949 62.300 0.102 0.000 1.050 158 V CB -0.790 31.100 31.823 0.112 0.000 0.654 158 V HN 0.567 nan 8.190 nan 0.000 0.448 159 K N -1.057 119.392 120.400 0.082 0.000 2.001 159 K HA -0.285 4.044 4.320 0.016 0.000 0.214 159 K C 2.301 178.952 176.600 0.084 0.000 1.050 159 K CA 2.047 58.380 56.287 0.078 0.000 0.934 159 K CB -0.867 31.689 32.500 0.094 0.000 0.718 159 K HN 0.636 nan 8.250 nan 0.000 0.443 160 C N 1.515 120.888 119.300 0.122 0.000 2.436 160 C HA -0.134 4.335 4.460 0.016 0.000 0.277 160 C C 3.090 178.103 174.990 0.038 0.000 1.241 160 C CA 2.098 61.191 59.018 0.126 0.000 1.721 160 C CB -1.251 26.620 27.740 0.219 0.000 2.043 160 C HN 0.705 nan 8.230 nan 0.000 0.472 161 T N -1.494 113.058 114.554 -0.003 0.000 2.946 161 T HA -0.201 4.159 4.350 0.016 0.000 0.271 161 T C 1.603 176.262 174.700 -0.068 0.000 1.104 161 T CA 1.933 63.982 62.100 -0.086 0.000 1.114 161 T CB -0.485 68.325 68.868 -0.096 0.000 0.867 161 T HN 0.795 nan 8.240 nan 0.000 0.513 162 Q N 0.280 120.068 119.800 -0.020 0.000 2.134 162 Q HA 0.345 4.695 4.340 0.016 0.000 0.195 162 Q C 1.885 177.881 176.000 -0.008 0.000 0.958 162 Q CA 0.565 56.359 55.803 -0.014 0.000 0.840 162 Q CB -0.056 28.683 28.738 0.002 0.000 0.918 162 Q HN 0.482 nan 8.270 nan 0.000 0.467 163 L N 1.278 122.503 121.223 0.003 0.000 2.737 163 L HA -0.010 4.340 4.340 0.016 0.000 0.246 163 L C 0.899 177.763 176.870 -0.011 0.000 1.153 163 L CA 0.117 54.953 54.840 -0.006 0.000 0.920 163 L CB -0.155 41.903 42.059 -0.002 0.000 1.090 163 L HN 0.195 nan 8.230 nan 0.000 0.430 164 V N -5.221 114.689 119.914 -0.008 0.000 3.432 164 V HA 0.281 4.411 4.120 0.016 0.000 0.290 164 V C 0.791 176.900 176.094 0.024 0.000 1.591 164 V CA -0.660 61.644 62.300 0.007 0.000 1.069 164 V CB -0.096 31.722 31.823 -0.009 0.000 0.892 164 V HN 0.401 nan 8.190 nan 0.000 0.436 165 R N 0.935 121.437 120.500 0.004 0.000 3.146 165 R HA -0.125 4.225 4.340 0.016 0.000 0.250 165 R C 0.448 176.765 176.300 0.027 0.000 0.912 165 R CA 0.685 56.800 56.100 0.025 0.000 0.633 165 R CB -1.637 28.701 30.300 0.062 0.000 1.180 165 R HN 1.078 nan 8.270 nan 0.000 0.464 166 A N 1.072 123.804 122.820 -0.145 0.000 2.340 166 A HA 0.538 4.867 4.320 0.016 0.000 0.268 166 A C 0.775 178.170 177.584 -0.315 0.000 1.100 166 A CA 0.028 51.786 52.037 -0.464 0.000 0.803 166 A CB 0.647 19.282 19.000 -0.608 0.000 1.043 166 A HN 0.558 nan 8.150 nan 0.000 0.488 167 S N 1.684 117.140 115.700 -0.406 0.000 2.569 167 S HA 0.055 4.534 4.470 0.016 0.000 0.274 167 S C 0.956 175.480 174.600 -0.128 0.000 1.353 167 S CA 0.241 58.387 58.200 -0.090 0.000 1.023 167 S CB 0.458 63.713 63.200 0.091 0.000 0.876 167 S HN 0.692 nan 8.310 nan 0.000 0.540 168 K N 0.856 121.226 120.400 -0.051 0.000 2.032 168 K HA -0.214 4.115 4.320 0.016 0.000 0.209 168 K C 1.815 178.377 176.600 -0.062 0.000 1.048 168 K CA 2.012 58.268 56.287 -0.053 0.000 0.927 168 K CB -0.573 31.911 32.500 -0.027 0.000 0.712 168 K HN 0.833 nan 8.250 nan 0.000 0.441 169 D N 0.783 121.158 120.400 -0.042 0.000 2.160 169 D HA -0.238 4.412 4.640 0.016 0.000 0.189 169 D C 1.853 178.109 176.300 -0.073 0.000 1.003 169 D CA 1.452 55.433 54.000 -0.032 0.000 0.846 169 D CB -0.065 40.739 40.800 0.006 0.000 0.949 169 D HN 0.013 nan 8.370 nan 0.000 0.446 170 L N 0.181 121.300 121.223 -0.173 0.000 2.017 170 L HA -0.034 4.316 4.340 0.016 0.000 0.208 170 L C 2.217 178.973 176.870 -0.190 0.000 1.073 170 L CA 2.227 56.908 54.840 -0.266 0.000 0.745 170 L CB -0.969 40.686 42.059 -0.673 0.000 0.894 170 L HN 0.159 nan 8.230 nan 0.000 0.432 171 A N -1.436 121.277 122.820 -0.178 0.000 1.902 171 A HA -0.250 4.079 4.320 0.016 0.000 0.217 171 A C 2.212 179.796 177.584 -0.000 0.000 1.181 171 A CA 1.788 53.771 52.037 -0.089 0.000 0.623 171 A CB -0.559 18.392 19.000 -0.081 0.000 0.818 171 A HN 0.642 nan 8.150 nan 0.000 0.443 172 Q N -1.023 118.769 119.800 -0.014 0.000 2.119 172 Q HA -0.122 4.228 4.340 0.016 0.000 0.201 172 Q C 2.117 178.176 176.000 0.099 0.000 0.972 172 Q CA 1.844 57.664 55.803 0.029 0.000 0.847 172 Q CB -0.333 28.398 28.738 -0.013 0.000 0.903 172 Q HN 0.682 nan 8.270 nan 0.000 0.433 173 T N 0.419 114.993 114.554 0.034 0.000 2.867 173 T HA -0.088 4.272 4.350 0.016 0.000 0.268 173 T C 2.046 176.825 174.700 0.130 0.000 1.057 173 T CA 1.314 63.432 62.100 0.030 0.000 1.136 173 T CB -0.060 68.798 68.868 -0.017 0.000 0.874 173 T HN 0.182 nan 8.240 nan 0.000 0.466 174 S N 0.405 116.158 115.700 0.089 0.000 2.371 174 S HA -0.044 4.436 4.470 0.016 0.000 0.224 174 S C 1.687 176.355 174.600 0.115 0.000 1.029 174 S CA 0.670 58.918 58.200 0.080 0.000 0.978 174 S CB -0.496 62.717 63.200 0.021 0.000 0.833 174 S HN 0.638 nan 8.310 nan 0.000 0.466 175 Y N 1.445 121.767 120.300 0.037 0.000 2.181 175 Y HA -0.214 4.351 4.550 0.025 0.000 0.288 175 Y C 2.050 177.996 175.900 0.077 0.000 1.146 175 Y CA 1.633 59.761 58.100 0.047 0.000 1.164 175 Y CB -0.422 38.108 38.460 0.118 0.000 0.982 175 Y HN 0.261 nan 8.280 nan 0.000 0.515 176 F N 0.119 120.187 119.950 0.198 0.000 2.126 176 F HA -0.326 4.212 4.527 0.019 0.000 0.299 176 F C 1.995 177.770 175.800 -0.041 0.000 1.096 176 F CA 1.736 59.783 58.000 0.079 0.000 1.255 176 F CB -0.287 38.734 39.000 0.035 0.000 0.997 176 F HN 0.046 nan 8.300 nan 0.000 0.479 177 M N 0.694 120.355 119.600 0.101 0.000 2.086 177 M HA -0.140 4.350 4.480 0.016 0.000 0.261 177 M C 2.620 178.833 176.300 -0.145 0.000 1.067 177 M CA 1.679 56.959 55.300 -0.034 0.000 1.116 177 M CB -2.074 30.561 32.600 0.059 0.000 1.348 177 M HN 0.342 nan 8.290 nan 0.000 0.407 178 A N 0.003 122.699 122.820 -0.206 0.000 1.873 178 A HA -0.182 4.148 4.320 0.016 0.000 0.218 178 A C 2.364 179.795 177.584 -0.255 0.000 1.193 178 A CA 2.596 54.410 52.037 -0.371 0.000 0.629 178 A CB -1.300 17.131 19.000 -0.949 0.000 0.826 178 A HN 0.502 nan 8.150 nan 0.000 0.447 179 T N 0.491 114.926 114.554 -0.199 0.000 2.746 179 T HA -0.129 4.231 4.350 0.016 0.000 0.267 179 T C 1.824 176.488 174.700 -0.060 0.000 1.039 179 T CA 1.411 63.506 62.100 -0.008 0.000 1.142 179 T CB -0.419 68.421 68.868 -0.046 0.000 0.866 179 T HN 0.520 nan 8.240 nan 0.000 0.444 180 N N 1.198 119.715 118.700 -0.305 0.000 2.309 180 N HA -0.076 4.674 4.740 0.016 0.000 0.182 180 N C 2.245 177.674 175.510 -0.134 0.000 1.018 180 N CA 1.334 54.190 53.050 -0.323 0.000 0.876 180 N CB -0.228 37.912 38.487 -0.579 0.000 0.972 180 N HN 0.520 nan 8.380 nan 0.000 0.434 181 S N 1.109 116.744 115.700 -0.109 0.000 2.399 181 S HA -0.046 4.433 4.470 0.016 0.000 0.231 181 S C 2.130 176.718 174.600 -0.021 0.000 1.022 181 S CA 0.559 58.700 58.200 -0.098 0.000 0.983 181 S CB -0.551 62.659 63.200 0.017 0.000 0.803 181 S HN 0.215 nan 8.310 nan 0.000 0.480 182 L N 0.321 121.595 121.223 0.086 0.000 2.027 182 L HA -0.064 4.285 4.340 0.016 0.000 0.206 182 L C 2.811 179.777 176.870 0.160 0.000 1.074 182 L CA 1.774 56.704 54.840 0.150 0.000 0.745 182 L CB -0.774 41.363 42.059 0.130 0.000 0.898 182 L HN 0.350 nan 8.230 nan 0.000 0.433 183 H N -0.521 118.545 119.070 -0.008 0.000 2.389 183 H HA -0.048 4.518 4.556 0.017 0.000 0.299 183 H C 2.038 177.355 175.328 -0.018 0.000 1.081 183 H CA 1.277 57.311 56.048 -0.023 0.000 1.345 183 H CB 0.052 29.766 29.762 -0.081 0.000 1.393 183 H HN 0.191 nan 8.280 nan 0.000 0.520 184 L N -0.455 120.802 121.223 0.057 0.000 2.515 184 L HA 0.176 4.525 4.340 0.016 0.000 0.223 184 L C 0.758 177.566 176.870 -0.104 0.000 1.079 184 L CA 0.430 55.247 54.840 -0.037 0.000 0.857 184 L CB 0.257 42.257 42.059 -0.098 0.000 1.050 184 L HN 0.271 nan 8.230 nan 0.000 0.476 185 T N -4.319 110.134 114.554 -0.168 0.000 2.888 185 T HA 0.290 4.649 4.350 0.016 0.000 0.288 185 T C 0.544 175.115 174.700 -0.214 0.000 1.063 185 T CA -0.057 61.858 62.100 -0.308 0.000 1.010 185 T CB 1.881 70.213 68.868 -0.893 0.000 1.214 185 T HN 0.023 nan 8.240 nan 0.000 0.533 186 T N -0.703 113.753 114.554 -0.163 0.000 3.223 186 T HA 0.266 4.625 4.350 0.016 0.000 0.259 186 T C 0.834 175.592 174.700 0.097 0.000 1.015 186 T CA -0.528 61.469 62.100 -0.171 0.000 0.908 186 T CB -0.753 68.072 68.868 -0.072 0.000 1.054 186 T HN 0.412 nan 8.240 nan 0.000 0.567 187 F N 3.139 123.117 119.950 0.047 0.000 2.192 187 F HA -0.106 4.430 4.527 0.015 0.000 0.301 187 F C 2.718 178.623 175.800 0.175 0.000 1.079 187 F CA 0.760 58.891 58.000 0.218 0.000 1.303 187 F CB -1.203 37.942 39.000 0.241 0.000 1.024 187 F HN 0.481 nan 8.300 nan 0.000 0.494 188 S N -0.391 115.454 115.700 0.242 0.000 2.474 188 S HA -0.086 4.394 4.470 0.016 0.000 0.235 188 S C 1.720 176.369 174.600 0.081 0.000 0.997 188 S CA 0.678 58.984 58.200 0.177 0.000 0.949 188 S CB -0.738 62.529 63.200 0.113 0.000 0.766 188 S HN 0.446 nan 8.310 nan 0.000 0.517 189 L N -0.063 121.192 121.223 0.054 0.000 2.607 189 L HA 0.260 4.609 4.340 0.016 0.000 0.228 189 L C 2.288 179.276 176.870 0.196 0.000 1.123 189 L CA 0.244 55.141 54.840 0.095 0.000 0.890 189 L CB -0.137 41.964 42.059 0.070 0.000 1.103 189 L HN 0.364 nan 8.230 nan 0.000 0.468 190 Q N -1.715 118.170 119.800 0.142 0.000 2.459 190 Q HA 0.188 4.537 4.340 0.016 0.000 0.260 190 Q C -0.590 175.206 176.000 -0.340 0.000 0.828 190 Q CA 0.183 55.881 55.803 -0.174 0.000 0.987 190 Q CB 0.886 29.236 28.738 -0.647 0.000 1.216 190 Q HN 0.236 nan 8.270 nan 0.000 0.558 191 Y N 1.158 121.615 120.300 0.261 0.000 2.485 191 Y HA 0.317 4.877 4.550 0.016 0.000 0.345 191 Y C 0.438 176.398 175.900 0.100 0.000 0.998 191 Y CA -1.333 56.802 58.100 0.057 0.000 1.059 191 Y CB 1.337 39.740 38.460 -0.094 0.000 1.234 191 Y HN -0.085 nan 8.280 nan 0.000 0.461 192 T N -0.794 113.765 114.554 0.009 0.000 2.855 192 T HA 0.078 4.438 4.350 0.016 0.000 0.314 192 T C -2.053 172.683 174.700 0.059 0.000 1.077 192 T CA -1.243 60.826 62.100 -0.052 0.000 1.095 192 T CB 0.921 69.678 68.868 -0.184 0.000 0.987 192 T HN 0.375 nan 8.240 nan 0.000 0.546 193 P HA 0.001 nan 4.420 nan 0.000 0.216 193 P C -1.511 175.720 177.300 -0.116 0.000 1.150 193 P CA 1.053 64.193 63.100 0.066 0.000 0.837 193 P CB -1.085 30.709 31.700 0.158 0.000 0.786 194 P HA -0.088 nan 4.420 nan 0.000 0.218 194 P C 1.575 178.812 177.300 -0.105 0.000 1.149 194 P CA 1.006 63.878 63.100 -0.380 0.000 0.817 194 P CB -0.396 31.069 31.700 -0.390 0.000 0.785 195 V N -0.371 119.488 119.914 -0.092 0.000 2.307 195 V HA -0.181 3.948 4.120 0.016 0.000 0.245 195 V C 2.486 178.534 176.094 -0.076 0.000 1.045 195 V CA 1.657 63.901 62.300 -0.093 0.000 1.024 195 V CB -1.279 30.486 31.823 -0.097 0.000 0.651 195 V HN -0.055 nan 8.190 nan 0.000 0.449 196 V N 0.550 120.460 119.914 -0.006 0.000 2.392 196 V HA -0.303 3.827 4.120 0.016 0.000 0.249 196 V C 2.707 178.845 176.094 0.074 0.000 1.059 196 V CA 2.101 64.429 62.300 0.048 0.000 1.051 196 V CB -1.191 30.739 31.823 0.179 0.000 0.658 196 V HN 0.569 nan 8.190 nan 0.000 0.455 197 A N -1.206 121.665 122.820 0.086 0.000 1.933 197 A HA -0.247 4.083 4.320 0.016 0.000 0.218 197 A C 2.355 180.060 177.584 0.201 0.000 1.175 197 A CA 2.105 54.222 52.037 0.134 0.000 0.628 197 A CB -1.034 18.078 19.000 0.186 0.000 0.814 197 A HN 0.595 nan 8.150 nan 0.000 0.444 198 C N -1.185 118.233 119.300 0.197 0.000 2.429 198 C HA -0.065 4.405 4.460 0.016 0.000 0.277 198 C C 2.731 177.899 174.990 0.296 0.000 1.262 198 C CA 1.032 60.242 59.018 0.319 0.000 1.733 198 C CB -1.241 26.520 27.740 0.034 0.000 2.010 198 C HN 0.473 nan 8.230 nan 0.000 0.483 199 V N 0.059 120.029 119.914 0.092 0.000 2.332 199 V HA -0.302 3.828 4.120 0.016 0.000 0.248 199 V C 2.453 178.668 176.094 0.202 0.000 1.055 199 V CA 2.342 64.697 62.300 0.091 0.000 1.038 199 V CB -0.959 30.847 31.823 -0.028 0.000 0.651 199 V HN 0.686 nan 8.190 nan 0.000 0.450 200 C N -0.412 118.991 119.300 0.172 0.000 2.476 200 C HA -0.036 4.434 4.460 0.016 0.000 0.278 200 C C 2.598 177.670 174.990 0.137 0.000 1.274 200 C CA 0.590 59.688 59.018 0.134 0.000 1.713 200 C CB -0.847 26.932 27.740 0.066 0.000 2.039 200 C HN 0.510 nan 8.230 nan 0.000 0.484 201 I N 0.201 120.865 120.570 0.157 0.000 2.208 201 I HA -0.251 3.928 4.170 0.016 0.000 0.245 201 I C 2.580 178.752 176.117 0.092 0.000 1.097 201 I CA 1.873 63.196 61.300 0.038 0.000 1.363 201 I CB -0.655 37.289 38.000 -0.093 0.000 1.051 201 I HN 0.461 nan 8.210 nan 0.000 0.413 202 H N 0.946 120.162 119.070 0.245 0.000 2.270 202 H HA -0.218 4.348 4.556 0.016 0.000 0.299 202 H C 1.913 177.363 175.328 0.204 0.000 1.077 202 H CA 1.916 58.158 56.048 0.323 0.000 1.294 202 H CB -0.329 29.644 29.762 0.352 0.000 1.371 202 H HN 0.126 nan 8.280 nan 0.000 0.491 203 L N 0.438 121.770 121.223 0.182 0.000 2.079 203 L HA -0.106 4.243 4.340 0.016 0.000 0.210 203 L C 2.425 179.380 176.870 0.141 0.000 1.081 203 L CA 2.044 56.959 54.840 0.126 0.000 0.752 203 L CB -1.324 40.826 42.059 0.152 0.000 0.896 203 L HN 0.409 nan 8.230 nan 0.000 0.433 204 A N -1.563 121.323 122.820 0.110 0.000 1.902 204 A HA -0.234 4.096 4.320 0.016 0.000 0.217 204 A C 2.418 180.076 177.584 0.124 0.000 1.181 204 A CA 1.789 53.888 52.037 0.104 0.000 0.623 204 A CB -1.426 17.590 19.000 0.027 0.000 0.818 204 A HN 0.613 nan 8.150 nan 0.000 0.443 205 C N -0.615 118.717 119.300 0.054 0.000 2.436 205 C HA -0.095 4.375 4.460 0.016 0.000 0.277 205 C C 2.730 177.801 174.990 0.135 0.000 1.241 205 C CA 1.348 60.420 59.018 0.090 0.000 1.721 205 C CB -1.064 26.711 27.740 0.058 0.000 2.043 205 C HN 0.621 nan 8.230 nan 0.000 0.472 206 K N -0.491 119.952 120.400 0.071 0.000 2.063 206 K HA -0.222 4.108 4.320 0.016 0.000 0.208 206 K C 2.123 178.814 176.600 0.152 0.000 1.048 206 K CA 1.728 58.060 56.287 0.075 0.000 0.928 206 K CB -0.337 32.175 32.500 0.021 0.000 0.713 206 K HN 0.738 nan 8.250 nan 0.000 0.442 207 W N 1.382 122.701 121.300 0.030 0.000 2.402 207 W HA -0.079 4.587 4.660 0.011 0.000 0.286 207 W C 0.811 177.354 176.519 0.040 0.000 1.221 207 W CA 1.303 58.675 57.345 0.046 0.000 1.257 207 W CB 0.113 29.605 29.460 0.054 0.000 1.120 207 W HN -0.046 nan 8.180 nan 0.000 0.551 208 S N 0.637 116.462 115.700 0.207 0.000 2.556 208 S HA -0.015 4.464 4.470 0.016 0.000 0.216 208 S C -0.028 174.632 174.600 0.100 0.000 0.970 208 S CA 0.035 58.316 58.200 0.134 0.000 0.912 208 S CB -0.321 63.009 63.200 0.218 0.000 0.790 208 S HN 0.285 nan 8.310 nan 0.000 0.504 209 N N 1.121 119.864 118.700 0.072 0.000 2.727 209 N HA -0.156 4.593 4.740 0.016 0.000 0.249 209 N C -0.892 174.682 175.510 0.107 0.000 1.048 209 N CA 0.649 53.731 53.050 0.053 0.000 0.714 209 N CB -0.939 37.532 38.487 -0.026 0.000 0.959 209 N HN 0.619 nan 8.380 nan 0.000 0.544 210 W N 0.950 122.241 121.300 -0.016 0.000 2.551 210 W HA 0.462 5.129 4.660 0.011 0.000 0.330 210 W C -0.430 176.089 176.519 -0.000 0.000 1.063 210 W CA -0.472 56.863 57.345 -0.017 0.000 1.222 210 W CB 0.903 30.346 29.460 -0.028 0.000 1.349 210 W HN 0.063 nan 8.180 nan 0.000 0.536 211 E N 5.028 125.305 120.200 0.129 0.000 2.218 211 E HA 0.320 4.679 4.350 0.016 0.000 0.263 211 E C -0.611 176.170 176.600 0.301 0.000 0.879 211 E CA -0.684 55.851 56.400 0.226 0.000 0.762 211 E CB 2.320 32.074 29.700 0.090 0.000 1.166 211 E HN 0.269 nan 8.360 nan 0.000 0.415 212 I N 4.418 125.196 120.570 0.348 0.000 2.352 212 I HA 0.222 4.402 4.170 0.016 0.000 0.290 212 I C -1.975 174.291 176.117 0.248 0.000 1.036 212 I CA -1.994 59.471 61.300 0.275 0.000 1.336 212 I CB 0.193 38.199 38.000 0.009 0.000 1.407 212 I HN 0.224 nan 8.210 nan 0.000 0.497 213 P HA 0.104 nan 4.420 nan 0.000 0.271 213 P C -0.423 176.949 177.300 0.121 0.000 1.216 213 P CA -0.358 62.814 63.100 0.120 0.000 0.776 213 P CB 0.458 32.202 31.700 0.073 0.000 0.881 214 V N 2.320 122.273 119.914 0.066 0.000 2.673 214 V HA 0.032 4.161 4.120 0.016 0.000 0.303 214 V C 1.116 177.218 176.094 0.014 0.000 1.046 214 V CA -0.082 62.212 62.300 -0.010 0.000 1.126 214 V CB 0.100 31.855 31.823 -0.113 0.000 0.934 214 V HN 0.807 nan 8.190 nan 0.000 0.487 215 S N 2.987 118.713 115.700 0.043 0.000 2.584 215 S HA 0.022 4.502 4.470 0.016 0.000 0.270 215 S C 1.535 176.155 174.600 0.034 0.000 1.346 215 S CA 0.068 58.317 58.200 0.081 0.000 1.018 215 S CB 0.865 64.218 63.200 0.255 0.000 0.899 215 S HN 1.014 nan 8.310 nan 0.000 0.542 216 T N -0.507 114.067 114.554 0.032 0.000 2.721 216 T HA -0.195 4.165 4.350 0.016 0.000 0.268 216 T C 0.809 175.517 174.700 0.012 0.000 1.038 216 T CA 1.785 63.894 62.100 0.016 0.000 1.145 216 T CB -0.908 67.969 68.868 0.015 0.000 0.858 216 T HN 0.708 nan 8.240 nan 0.000 0.459 217 D N 1.503 121.924 120.400 0.035 0.000 2.312 217 D HA 0.215 4.865 4.640 0.016 0.000 0.211 217 D C 1.781 178.062 176.300 -0.032 0.000 0.964 217 D CA 1.111 55.119 54.000 0.014 0.000 0.877 217 D CB -0.711 40.114 40.800 0.041 0.000 0.924 217 D HN 0.692 nan 8.370 nan 0.000 0.515 218 G N 0.183 108.950 108.800 -0.057 0.000 2.144 218 G HA2 -0.270 3.699 3.960 0.016 0.000 0.218 218 G HA3 -0.270 3.699 3.960 0.016 0.000 0.218 218 G C 0.147 174.912 174.900 -0.225 0.000 0.988 218 G CA -0.320 44.705 45.100 -0.126 0.000 0.659 218 G HN 0.299 nan 8.290 nan 0.000 0.522 219 K N 1.181 121.468 120.400 -0.189 0.000 2.234 219 K HA 0.356 4.686 4.320 0.016 0.000 0.282 219 K C 0.422 176.806 176.600 -0.360 0.000 1.039 219 K CA -0.718 55.387 56.287 -0.303 0.000 0.928 219 K CB 0.489 32.750 32.500 -0.399 0.000 1.039 219 K HN 0.412 nan 8.250 nan 0.000 0.470 220 H N 3.022 121.779 119.070 -0.522 0.000 2.771 220 H HA -0.088 4.477 4.556 0.016 0.000 0.364 220 H C 1.277 176.177 175.328 -0.713 0.000 1.133 220 H CA 0.219 55.779 56.048 -0.814 0.000 1.423 220 H CB 0.520 29.164 29.762 -1.864 0.000 1.425 220 H HN 0.854 nan 8.280 nan 0.000 0.606 221 W N 2.720 123.894 121.300 -0.211 0.000 2.321 221 W HA -0.224 4.449 4.660 0.021 0.000 0.306 221 W C 1.480 178.081 176.519 0.136 0.000 1.217 221 W CA 1.070 58.474 57.345 0.098 0.000 1.257 221 W CB -1.388 28.171 29.460 0.165 0.000 1.145 221 W HN 0.754 nan 8.180 nan 0.000 0.509 222 W N 1.782 122.584 121.300 -0.830 0.000 2.465 222 W HA 0.066 4.735 4.660 0.015 0.000 0.268 222 W C 1.619 177.953 176.519 -0.309 0.000 1.242 222 W CA 1.351 58.221 57.345 -0.793 0.000 1.248 222 W CB -1.414 27.259 29.460 -1.310 0.000 1.118 222 W HN -0.038 nan 8.180 nan 0.000 0.587 223 E N -0.210 119.719 120.200 -0.452 0.000 2.338 223 E HA -0.178 4.182 4.350 0.016 0.000 0.197 223 E C 1.134 177.571 176.600 -0.271 0.000 1.007 223 E CA 1.013 57.222 56.400 -0.318 0.000 0.849 223 E CB -0.426 28.972 29.700 -0.503 0.000 0.774 223 E HN 0.502 nan 8.360 nan 0.000 0.506 224 Y N -0.992 119.297 120.300 -0.018 0.000 2.511 224 Y HA -0.024 4.536 4.550 0.017 0.000 0.279 224 Y C 1.767 177.724 175.900 0.096 0.000 1.157 224 Y CA -0.035 58.094 58.100 0.048 0.000 1.300 224 Y CB 0.679 39.184 38.460 0.076 0.000 1.052 224 Y HN -0.086 nan 8.280 nan 0.000 0.529 225 V N -1.472 118.575 119.914 0.221 0.000 2.908 225 V HA 0.056 4.186 4.120 0.016 0.000 0.240 225 V C 0.038 176.197 176.094 0.108 0.000 1.117 225 V CA 0.714 63.139 62.300 0.209 0.000 1.133 225 V CB 0.651 32.640 31.823 0.276 0.000 0.857 225 V HN 0.161 nan 8.190 nan 0.000 0.478 226 D N -1.147 119.292 120.400 0.064 0.000 2.931 226 D HA 0.367 5.017 4.640 0.016 0.000 0.215 226 D C 0.408 176.710 176.300 0.004 0.000 1.297 226 D CA 0.435 54.441 54.000 0.011 0.000 0.892 226 D CB 2.456 43.237 40.800 -0.031 0.000 1.642 226 D HN 0.041 nan 8.370 nan 0.000 0.560 227 A N 2.416 125.228 122.820 -0.014 0.000 2.014 227 A HA -0.078 4.252 4.320 0.016 0.000 0.218 227 A C 1.957 179.527 177.584 -0.023 0.000 1.163 227 A CA 2.063 54.087 52.037 -0.022 0.000 0.652 227 A CB -0.467 18.515 19.000 -0.029 0.000 0.808 227 A HN 0.674 nan 8.150 nan 0.000 0.449 228 T N -2.506 112.025 114.554 -0.039 0.000 2.951 228 T HA 0.043 4.402 4.350 0.016 0.000 0.268 228 T C 0.764 175.417 174.700 -0.077 0.000 1.073 228 T CA 0.739 62.806 62.100 -0.054 0.000 1.134 228 T CB -0.849 67.981 68.868 -0.063 0.000 0.884 228 T HN 0.006 nan 8.240 nan 0.000 0.479 229 V N 3.378 123.235 119.914 -0.094 0.000 2.599 229 V HA 0.349 4.479 4.120 0.016 0.000 0.300 229 V C 0.975 176.920 176.094 -0.249 0.000 1.034 229 V CA 0.467 62.643 62.300 -0.207 0.000 1.115 229 V CB 0.364 32.034 31.823 -0.255 0.000 0.934 229 V HN 0.830 nan 8.190 nan 0.000 0.485 230 T N 2.841 117.170 114.554 -0.374 0.000 2.908 230 T HA 0.456 4.815 4.350 0.016 0.000 0.290 230 T C 0.552 174.858 174.700 -0.657 0.000 1.034 230 T CA -0.747 61.129 62.100 -0.372 0.000 1.010 230 T CB 1.569 70.315 68.868 -0.203 0.000 1.068 230 T HN 0.278 nan 8.240 nan 0.000 0.481 231 L N 1.377 122.207 121.223 -0.654 0.000 2.079 231 L HA 0.034 4.384 4.340 0.016 0.000 0.210 231 L C 2.277 178.881 176.870 -0.442 0.000 1.081 231 L CA 1.989 56.382 54.840 -0.745 0.000 0.752 231 L CB -1.083 40.726 42.059 -0.416 0.000 0.896 231 L HN 0.851 nan 8.230 nan 0.000 0.433 232 E N -0.527 119.502 120.200 -0.285 0.000 2.038 232 E HA -0.263 4.096 4.350 0.016 0.000 0.195 232 E C 2.022 178.494 176.600 -0.213 0.000 1.000 232 E CA 1.757 58.043 56.400 -0.190 0.000 0.803 232 E CB -0.691 28.929 29.700 -0.132 0.000 0.750 232 E HN 0.437 nan 8.360 nan 0.000 0.448 233 L N 0.363 121.426 121.223 -0.267 0.000 2.017 233 L HA -0.126 4.223 4.340 0.016 0.000 0.208 233 L C 2.025 178.689 176.870 -0.342 0.000 1.073 233 L CA 1.527 56.199 54.840 -0.281 0.000 0.745 233 L CB -0.419 41.460 42.059 -0.300 0.000 0.894 233 L HN 0.171 nan 8.230 nan 0.000 0.432 234 L N -0.503 120.441 121.223 -0.465 0.000 2.021 234 L HA -0.295 4.055 4.340 0.016 0.000 0.215 234 L C 2.244 178.993 176.870 -0.202 0.000 1.074 234 L CA 1.793 56.351 54.840 -0.471 0.000 0.760 234 L CB -0.899 40.615 42.059 -0.908 0.000 0.889 234 L HN 0.360 nan 8.230 nan 0.000 0.433 235 D N -0.762 119.542 120.400 -0.160 0.000 2.183 235 D HA -0.186 4.464 4.640 0.016 0.000 0.203 235 D C 2.028 178.352 176.300 0.040 0.000 0.969 235 D CA 0.923 54.943 54.000 0.033 0.000 0.842 235 D CB 0.006 40.819 40.800 0.022 0.000 0.957 235 D HN 0.402 nan 8.370 nan 0.000 0.484 236 E N 0.380 120.558 120.200 -0.035 0.000 2.072 236 E HA -0.110 4.250 4.350 0.016 0.000 0.191 236 E C 2.123 178.756 176.600 0.054 0.000 0.985 236 E CA 0.537 56.940 56.400 0.006 0.000 0.801 236 E CB 0.022 29.696 29.700 -0.044 0.000 0.750 236 E HN 0.215 nan 8.360 nan 0.000 0.452 237 L N 0.692 121.878 121.223 -0.063 0.000 2.131 237 L HA -0.093 4.257 4.340 0.016 0.000 0.206 237 L C 2.897 179.847 176.870 0.134 0.000 1.087 237 L CA 1.501 56.291 54.840 -0.085 0.000 0.767 237 L CB -0.751 41.007 42.059 -0.503 0.000 0.917 237 L HN 0.334 nan 8.230 nan 0.000 0.441 238 T N -3.828 110.806 114.554 0.134 0.000 2.788 238 T HA -0.290 4.070 4.350 0.016 0.000 0.268 238 T C 1.909 176.732 174.700 0.205 0.000 1.044 238 T CA 1.408 63.629 62.100 0.202 0.000 1.139 238 T CB -0.644 68.373 68.868 0.249 0.000 0.867 238 T HN 0.402 nan 8.240 nan 0.000 0.454 239 H N 1.548 120.689 119.070 0.118 0.000 2.357 239 H HA -0.015 4.551 4.556 0.016 0.000 0.301 239 H C 2.126 177.522 175.328 0.113 0.000 1.082 239 H CA 1.801 57.913 56.048 0.106 0.000 1.342 239 H CB -0.132 29.678 29.762 0.081 0.000 1.389 239 H HN 0.562 nan 8.280 nan 0.000 0.511 240 E N 0.161 120.433 120.200 0.120 0.000 2.038 240 E HA -0.171 4.189 4.350 0.016 0.000 0.195 240 E C 2.412 179.032 176.600 0.033 0.000 1.000 240 E CA 1.092 57.544 56.400 0.087 0.000 0.803 240 E CB -0.050 29.817 29.700 0.277 0.000 0.750 240 E HN 0.253 nan 8.360 nan 0.000 0.448 241 L N 1.054 122.352 121.223 0.125 0.000 2.017 241 L HA -0.169 4.180 4.340 0.016 0.000 0.208 241 L C 2.231 179.092 176.870 -0.015 0.000 1.073 241 L CA 1.341 56.194 54.840 0.023 0.000 0.745 241 L CB -0.566 41.573 42.059 0.132 0.000 0.894 241 L HN 0.143 nan 8.230 nan 0.000 0.432 242 L N -0.530 120.702 121.223 0.015 0.000 2.079 242 L HA -0.247 4.103 4.340 0.016 0.000 0.210 242 L C 2.497 179.343 176.870 -0.039 0.000 1.081 242 L CA 1.801 56.649 54.840 0.013 0.000 0.752 242 L CB -0.780 41.324 42.059 0.075 0.000 0.896 242 L HN 0.466 nan 8.230 nan 0.000 0.433 243 Q N -1.239 118.486 119.800 -0.124 0.000 2.046 243 Q HA -0.203 4.146 4.340 0.016 0.000 0.200 243 Q C 2.241 178.197 176.000 -0.073 0.000 0.975 243 Q CA 1.776 57.503 55.803 -0.127 0.000 0.836 243 Q CB -0.239 28.373 28.738 -0.210 0.000 0.896 243 Q HN 0.526 nan 8.270 nan 0.000 0.428 244 I N 0.690 121.213 120.570 -0.077 0.000 2.315 244 I HA -0.223 3.957 4.170 0.016 0.000 0.248 244 I C 1.887 177.967 176.117 -0.061 0.000 1.117 244 I CA 1.098 62.355 61.300 -0.071 0.000 1.404 244 I CB -0.139 37.804 38.000 -0.094 0.000 1.071 244 I HN 0.136 nan 8.210 nan 0.000 0.419 245 L N 0.082 121.269 121.223 -0.060 0.000 2.042 245 L HA -0.241 4.109 4.340 0.016 0.000 0.210 245 L C 2.370 179.229 176.870 -0.018 0.000 1.076 245 L CA 1.675 56.487 54.840 -0.047 0.000 0.749 245 L CB -0.665 41.362 42.059 -0.054 0.000 0.893 245 L HN 0.281 nan 8.230 nan 0.000 0.432 246 E N -0.167 120.032 120.200 -0.002 0.000 2.204 246 E HA -0.206 4.154 4.350 0.016 0.000 0.194 246 E C 1.820 178.420 176.600 -0.000 0.000 0.989 246 E CA 0.847 57.258 56.400 0.019 0.000 0.824 246 E CB 0.063 29.784 29.700 0.035 0.000 0.756 246 E HN 0.414 nan 8.360 nan 0.000 0.477 247 K N 0.244 120.634 120.400 -0.016 0.000 2.444 247 K HA 0.053 4.383 4.320 0.016 0.000 0.193 247 K C -0.045 176.541 176.600 -0.024 0.000 1.024 247 K CA 0.377 56.651 56.287 -0.021 0.000 1.077 247 K CB 0.642 33.124 32.500 -0.029 0.000 0.833 247 K HN -0.078 nan 8.250 nan 0.000 0.517 248 T N 3.615 118.154 114.554 -0.024 0.000 2.832 248 T HA 0.219 4.579 4.350 0.016 0.000 0.313 248 T C -2.613 172.078 174.700 -0.015 0.000 1.035 248 T CA -1.748 60.337 62.100 -0.025 0.000 0.950 248 T CB 1.086 69.932 68.868 -0.037 0.000 0.984 248 T HN -0.121 nan 8.240 nan 0.000 0.486 249 P HA 0.047 nan 4.420 nan 0.000 0.260 249 P C 0.646 177.943 177.300 -0.005 0.000 1.172 249 P CA 0.429 63.522 63.100 -0.013 0.000 0.760 249 P CB 0.209 31.900 31.700 -0.015 0.000 0.773 250 N N 0.579 119.278 118.700 -0.002 0.000 2.972 250 N HA -0.208 4.542 4.740 0.016 0.000 0.225 250 N C 1.255 176.790 175.510 0.042 0.000 0.883 250 N CA 1.109 54.166 53.050 0.012 0.000 1.010 250 N CB -1.075 37.418 38.487 0.010 0.000 1.052 250 N HN 0.354 nan 8.380 nan 0.000 0.598 251 R N 1.529 122.057 120.500 0.045 0.000 2.066 251 R HA 0.196 4.545 4.340 0.016 0.000 0.232 251 R C 2.346 178.736 176.300 0.149 0.000 1.131 251 R CA 1.361 57.522 56.100 0.103 0.000 0.955 251 R CB -0.585 29.743 30.300 0.047 0.000 0.851 251 R HN 0.438 nan 8.270 nan 0.000 0.432 252 L N 0.548 121.812 121.223 0.068 0.000 2.201 252 L HA -0.085 4.265 4.340 0.016 0.000 0.212 252 L C 2.448 179.390 176.870 0.121 0.000 1.105 252 L CA 1.267 56.115 54.840 0.013 0.000 0.775 252 L CB -0.434 41.661 42.059 0.060 0.000 0.913 252 L HN 0.251 nan 8.230 nan 0.000 0.440 253 K N 0.638 121.108 120.400 0.115 0.000 2.113 253 K HA -0.226 4.104 4.320 0.016 0.000 0.208 253 K C 2.191 178.908 176.600 0.196 0.000 1.047 253 K CA 1.461 57.847 56.287 0.165 0.000 0.928 253 K CB 0.001 32.544 32.500 0.072 0.000 0.716 253 K HN 0.268 nan 8.250 nan 0.000 0.446 254 R N 0.358 120.904 120.500 0.077 0.000 2.159 254 R HA -0.113 4.237 4.340 0.016 0.000 0.237 254 R C 2.090 178.316 176.300 -0.124 0.000 1.131 254 R CA 1.614 57.709 56.100 -0.009 0.000 0.982 254 R CB -0.314 29.984 30.300 -0.003 0.000 0.868 254 R HN 0.489 nan 8.270 nan 0.000 0.453 255 I N -4.778 115.681 120.570 -0.184 0.000 4.025 255 I HA 0.253 4.433 4.170 0.016 0.000 0.336 255 I C 0.001 176.348 176.117 0.384 0.000 1.390 255 I CA -0.788 60.418 61.300 -0.158 0.000 1.099 255 I CB 0.102 37.700 38.000 -0.671 0.000 1.049 255 I HN -0.060 nan 8.210 nan 0.000 0.394 256 W N 3.739 125.219 121.300 0.300 0.000 2.311 256 W HA 0.330 5.002 4.660 0.020 0.000 0.310 256 W C 0.324 177.003 176.519 0.267 0.000 1.274 256 W CA -0.460 57.129 57.345 0.406 0.000 1.215 256 W CB 0.502 30.165 29.460 0.338 0.000 1.227 256 W HN 0.016 nan 8.180 nan 0.000 0.523 257 N N 7.048 125.453 118.700 -0.492 0.000 2.399 257 N HA -0.015 4.735 4.740 0.016 0.000 0.259 257 N C 0.703 175.405 175.510 -1.345 0.000 1.160 257 N CA -0.371 52.237 53.050 -0.738 0.000 0.946 257 N CB 0.133 38.279 38.487 -0.568 0.000 1.156 257 N HN 0.659 nan 8.380 nan 0.000 0.489 258 W N 3.581 124.344 121.300 -0.895 0.000 3.278 258 W HA 0.284 4.940 4.660 -0.007 0.000 0.308 258 W C -0.031 176.234 176.519 -0.423 0.000 1.253 258 W CA -0.653 56.147 57.345 -0.908 0.000 1.759 258 W CB -0.289 29.058 29.460 -0.189 0.000 1.093 258 W HN 0.207 nan 8.180 nan 0.000 0.648 259 R N 0.000 119.921 120.500 -0.965 0.000 2.786 259 R HA 0.000 4.350 4.340 0.016 0.000 0.208 259 R CA 0.000 55.653 56.100 -0.745 0.000 0.921 259 R CB 0.000 29.727 30.300 -0.955 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535