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 3hwp_1_B DATA FIRST_RESID 4 DATA SEQUENCE RNXTPFTYFS LPXQKLFLRN QAAVRNKPYA KYFRSEXRVP LSAVRKIQQG DATA SEQUENCE PXALEDTLTP SIEDINRLLE PDFVSEESGY ALLPGPXAYV QSRKFFPGCT DATA SEQUENCE AQXFKWWFIW HPAESERYTL WFPYAHVSNP CVHHQRLRDE SLSFEERLYG DATA SEQUENCE NTFCASEYVG DRLXHLHIDF QQPASLGLNT DLYREAKIDG SVSALXSLAD DATA SEQUENCE HPEVPVSLXV HLFKEVPDGX YLTSRYWVGA HPSXARFPGA EKAASLLKEN DATA SEQUENCE GFGEAELETL AYEFAVHDXC EFNHLASFLP DLYREFGT 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.315 176.300 0.026 0.000 0.893 4 R CA 0.000 56.116 56.100 0.027 0.000 0.921 4 R CB 0.000 30.324 30.300 0.041 0.000 0.687 8 P HA 0.308 nan 4.420 nan 0.000 0.276 8 P C -0.543 176.763 177.300 0.011 0.000 1.235 8 P CA -0.363 62.761 63.100 0.039 0.000 0.772 8 P CB 0.189 31.904 31.700 0.026 0.000 0.871 9 F N 3.216 123.116 119.950 -0.083 0.000 2.572 9 F HA 0.027 4.553 4.527 -0.002 0.000 0.370 9 F C 1.778 177.413 175.800 -0.273 0.000 1.103 9 F CA 1.082 58.967 58.000 -0.193 0.000 1.286 9 F CB 0.728 39.570 39.000 -0.264 0.000 1.105 9 F HN 0.344 nan 8.300 nan 0.000 0.583 10 T N 2.010 116.189 114.554 -0.625 0.000 3.023 10 T HA 0.132 4.480 4.350 -0.002 0.000 0.253 10 T C -0.372 174.101 174.700 -0.378 0.000 1.038 10 T CA -0.004 61.867 62.100 -0.382 0.000 0.962 10 T CB -0.469 68.216 68.868 -0.305 0.000 1.018 10 T HN 0.489 nan 8.240 nan 0.000 0.521 11 Y N 0.849 120.715 120.300 -0.723 0.000 2.391 11 Y HA 0.593 5.142 4.550 -0.002 0.000 0.341 11 Y C -2.091 173.310 175.900 -0.832 0.000 0.965 11 Y CA -2.101 55.681 58.100 -0.530 0.000 1.067 11 Y CB 1.300 39.577 38.460 -0.305 0.000 1.199 11 Y HN 0.042 nan 8.280 nan 0.000 0.450 12 F N 3.746 123.329 119.950 -0.610 0.000 2.557 12 F HA 0.375 4.901 4.527 -0.002 0.000 0.316 12 F C 0.086 175.479 175.800 -0.679 0.000 1.141 12 F CA -1.086 56.601 58.000 -0.520 0.000 0.922 12 F CB 1.897 40.548 39.000 -0.581 0.000 1.194 12 F HN 0.523 nan 8.300 nan 0.000 0.443 13 S N 2.491 118.026 115.700 -0.276 0.000 2.566 13 S HA 0.048 4.517 4.470 -0.002 0.000 0.280 13 S C 1.206 175.698 174.600 -0.181 0.000 1.343 13 S CA -0.685 57.392 58.200 -0.206 0.000 1.036 13 S CB 0.712 63.907 63.200 -0.007 0.000 0.866 13 S HN 0.766 nan 8.310 nan 0.000 0.526 14 L N 2.445 123.585 121.223 -0.138 0.000 1.997 14 L HA 0.055 4.394 4.340 -0.002 0.000 0.216 14 L C -1.440 175.352 176.870 -0.131 0.000 1.074 14 L CA 1.924 56.702 54.840 -0.103 0.000 0.763 14 L CB -1.681 40.345 42.059 -0.056 0.000 0.890 14 L HN 0.619 nan 8.230 nan 0.000 0.434 18 K N 1.101 121.512 120.400 0.018 0.000 2.057 18 K HA -0.087 4.231 4.320 -0.002 0.000 0.207 18 K C 1.965 178.585 176.600 0.032 0.000 1.049 18 K CA 1.388 57.690 56.287 0.024 0.000 0.931 18 K CB -0.003 32.496 32.500 -0.002 0.000 0.714 18 K HN 0.023 nan 8.250 nan 0.000 0.440 19 L N 0.928 122.160 121.223 0.015 0.000 2.046 19 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 19 L C 2.013 178.898 176.870 0.024 0.000 1.077 19 L CA 1.451 56.317 54.840 0.043 0.000 0.747 19 L CB -0.657 41.452 42.059 0.084 0.000 0.896 19 L HN 0.100 nan 8.230 nan 0.000 0.432 20 F N -0.090 119.784 119.950 -0.127 0.000 2.087 20 F HA -0.296 4.230 4.527 -0.002 0.000 0.299 20 F C 2.032 177.780 175.800 -0.086 0.000 1.100 20 F CA 2.205 60.070 58.000 -0.224 0.000 1.226 20 F CB -0.413 38.262 39.000 -0.543 0.000 0.983 20 F HN 0.101 nan 8.300 nan 0.000 0.479 21 L N -0.041 121.156 121.223 -0.042 0.000 2.017 21 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 21 L C 2.715 179.473 176.870 -0.185 0.000 1.073 21 L CA 1.599 56.370 54.840 -0.114 0.000 0.745 21 L CB -0.746 41.331 42.059 0.031 0.000 0.894 21 L HN 0.073 nan 8.230 nan 0.000 0.432 22 R N -0.115 120.317 120.500 -0.112 0.000 2.091 22 R HA -0.145 4.194 4.340 -0.002 0.000 0.238 22 R C 2.126 178.323 176.300 -0.171 0.000 1.136 22 R CA 1.477 57.514 56.100 -0.105 0.000 0.959 22 R CB -0.483 29.794 30.300 -0.038 0.000 0.856 22 R HN 0.408 nan 8.270 nan 0.000 0.437 23 N N 0.884 119.468 118.700 -0.194 0.000 2.120 23 N HA -0.194 4.545 4.740 -0.002 0.000 0.188 23 N C 1.735 176.877 175.510 -0.613 0.000 1.024 23 N CA 1.068 53.969 53.050 -0.248 0.000 0.852 23 N CB -0.257 38.201 38.487 -0.048 0.000 1.003 23 N HN 0.333 nan 8.380 nan 0.000 0.424 24 Q N 0.293 119.655 119.800 -0.729 0.000 2.096 24 Q HA -0.073 4.266 4.340 -0.002 0.000 0.204 24 Q C 1.767 177.423 176.000 -0.573 0.000 0.982 24 Q CA 1.677 56.938 55.803 -0.903 0.000 0.850 24 Q CB -0.058 28.290 28.738 -0.650 0.000 0.901 24 Q HN 0.379 nan 8.270 nan 0.000 0.422 25 A N 0.384 122.983 122.820 -0.368 0.000 1.929 25 A HA -0.007 4.311 4.320 -0.002 0.000 0.216 25 A C 2.205 179.648 177.584 -0.235 0.000 1.176 25 A CA 1.368 53.259 52.037 -0.243 0.000 0.628 25 A CB -0.719 18.184 19.000 -0.162 0.000 0.816 25 A HN 0.526 nan 8.150 nan 0.000 0.444 26 A N -0.992 121.679 122.820 -0.249 0.000 2.015 26 A HA 0.074 4.393 4.320 -0.002 0.000 0.219 26 A C 2.123 179.578 177.584 -0.214 0.000 1.163 26 A CA 1.583 53.507 52.037 -0.188 0.000 0.646 26 A CB -0.601 18.316 19.000 -0.138 0.000 0.806 26 A HN 0.661 nan 8.150 nan 0.000 0.448 27 V N -0.724 118.984 119.914 -0.344 0.000 3.406 27 V HA -0.035 4.084 4.120 -0.002 0.000 0.263 27 V C 2.197 178.122 176.094 -0.281 0.000 1.172 27 V CA 0.970 63.078 62.300 -0.320 0.000 1.140 27 V CB -0.758 30.767 31.823 -0.496 0.000 0.784 27 V HN 0.589 nan 8.190 nan 0.000 0.467 28 R N 0.828 121.169 120.500 -0.265 0.000 2.159 28 R HA -0.251 4.087 4.340 -0.002 0.000 0.249 28 R C 1.516 177.726 176.300 -0.150 0.000 1.136 28 R CA 2.666 58.652 56.100 -0.191 0.000 0.951 28 R CB -0.357 29.850 30.300 -0.155 0.000 0.876 28 R HN 0.656 nan 8.270 nan 0.000 0.440 29 N N -0.233 118.379 118.700 -0.146 0.000 2.270 29 N HA 0.016 4.755 4.740 -0.002 0.000 0.198 29 N C -0.631 174.788 175.510 -0.151 0.000 1.117 29 N CA -0.109 52.870 53.050 -0.118 0.000 0.845 29 N CB 0.474 38.907 38.487 -0.090 0.000 0.980 29 N HN -0.064 nan 8.380 nan 0.000 0.486 30 K N 1.227 121.477 120.400 -0.250 0.000 2.237 30 K HA 0.130 4.449 4.320 -0.002 0.000 0.270 30 K C -1.613 174.781 176.600 -0.342 0.000 1.015 30 K CA -1.738 54.286 56.287 -0.439 0.000 0.949 30 K CB 0.704 32.651 32.500 -0.923 0.000 0.976 30 K HN -0.114 nan 8.250 nan 0.000 0.472 31 P HA -0.111 nan 4.420 nan 0.000 0.220 31 P C 0.534 178.023 177.300 0.314 0.000 1.148 31 P CA 1.256 64.447 63.100 0.153 0.000 0.803 31 P CB -0.101 31.851 31.700 0.421 0.000 0.782 32 Y N -3.185 117.272 120.300 0.263 0.000 2.493 32 Y HA 0.683 5.231 4.550 -0.002 0.000 0.275 32 Y C 1.944 177.957 175.900 0.187 0.000 1.183 32 Y CA -0.543 57.654 58.100 0.163 0.000 1.258 32 Y CB -1.451 36.925 38.460 -0.140 0.000 1.108 32 Y HN -0.173 nan 8.280 nan 0.000 0.521 33 A N 2.320 125.168 122.820 0.046 0.000 2.024 33 A HA -0.242 4.077 4.320 -0.002 0.000 0.220 33 A C 2.266 179.905 177.584 0.091 0.000 1.164 33 A CA 1.814 53.880 52.037 0.049 0.000 0.643 33 A CB -0.521 18.434 19.000 -0.075 0.000 0.806 33 A HN 0.660 nan 8.150 nan 0.000 0.451 34 K N -1.911 118.493 120.400 0.006 0.000 2.442 34 K HA -0.116 4.203 4.320 -0.002 0.000 0.198 34 K C 0.871 177.340 176.600 -0.218 0.000 1.042 34 K CA 1.347 57.556 56.287 -0.131 0.000 0.958 34 K CB -0.393 31.959 32.500 -0.247 0.000 0.766 34 K HN 0.500 nan 8.250 nan 0.000 0.474 35 Y N 0.115 120.442 120.300 0.044 0.000 2.466 35 Y HA 0.189 4.738 4.550 -0.002 0.000 0.272 35 Y C 0.100 175.865 175.900 -0.224 0.000 1.169 35 Y CA -0.900 57.102 58.100 -0.163 0.000 1.285 35 Y CB 0.129 38.430 38.460 -0.264 0.000 1.078 35 Y HN 0.003 nan 8.280 nan 0.000 0.523 36 F N 2.580 122.518 119.950 -0.021 0.000 2.405 36 F HA 0.440 4.966 4.527 -0.002 0.000 0.358 36 F C -0.008 175.812 175.800 0.033 0.000 1.151 36 F CA -0.580 57.417 58.000 -0.006 0.000 1.161 36 F CB -0.028 38.972 39.000 -0.001 0.000 1.245 36 F HN -0.185 nan 8.300 nan 0.000 0.545 37 R N 2.772 123.154 120.500 -0.196 0.000 2.686 37 R HA 0.276 4.614 4.340 -0.002 0.000 0.286 37 R C 0.879 177.131 176.300 -0.080 0.000 0.969 37 R CA -0.193 55.897 56.100 -0.017 0.000 0.898 37 R CB 1.847 32.214 30.300 0.112 0.000 1.183 37 R HN 0.636 nan 8.270 nan 0.000 0.456 38 S N 0.490 116.194 115.700 0.006 0.000 2.436 38 S HA -0.068 4.401 4.470 -0.002 0.000 0.228 38 S C 0.799 175.384 174.600 -0.026 0.000 1.014 38 S CA 0.288 58.447 58.200 -0.069 0.000 0.950 38 S CB 0.041 63.185 63.200 -0.094 0.000 0.784 38 S HN 0.657 nan 8.310 nan 0.000 0.504 42 V N -1.186 118.772 119.914 0.073 0.000 3.040 42 V HA 0.748 4.867 4.120 -0.002 0.000 0.312 42 V C -2.722 173.410 176.094 0.064 0.000 1.115 42 V CA -2.822 59.518 62.300 0.067 0.000 0.998 42 V CB 2.186 34.077 31.823 0.114 0.000 1.042 42 V HN 0.504 nan 8.190 nan 0.000 0.433 43 P HA 0.216 nan 4.420 nan 0.000 0.271 43 P C 0.531 177.865 177.300 0.058 0.000 1.226 43 P CA -0.136 62.998 63.100 0.057 0.000 0.765 43 P CB 0.903 32.642 31.700 0.065 0.000 0.835 44 L N 4.286 125.534 121.223 0.042 0.000 2.083 44 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 44 L C 2.113 179.005 176.870 0.037 0.000 1.083 44 L CA 2.411 57.270 54.840 0.032 0.000 0.752 44 L CB -1.331 40.738 42.059 0.017 0.000 0.899 44 L HN 0.393 nan 8.230 nan 0.000 0.433 45 S N -0.666 115.056 115.700 0.037 0.000 2.368 45 S HA -0.163 4.306 4.470 -0.002 0.000 0.225 45 S C 2.124 176.754 174.600 0.051 0.000 1.030 45 S CA 0.966 59.187 58.200 0.036 0.000 0.999 45 S CB -1.087 62.131 63.200 0.029 0.000 0.844 45 S HN 0.507 nan 8.310 nan 0.000 0.459 46 A N 1.270 124.130 122.820 0.065 0.000 1.873 46 A HA 0.091 4.409 4.320 -0.002 0.000 0.215 46 A C 2.460 180.107 177.584 0.105 0.000 1.186 46 A CA 1.467 53.555 52.037 0.085 0.000 0.616 46 A CB -1.242 17.814 19.000 0.093 0.000 0.823 46 A HN 0.487 nan 8.150 nan 0.000 0.442 47 V N 0.061 120.039 119.914 0.108 0.000 2.427 47 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 47 V C 2.564 178.727 176.094 0.115 0.000 1.051 47 V CA 2.226 64.609 62.300 0.138 0.000 1.048 47 V CB -0.673 31.237 31.823 0.144 0.000 0.666 47 V HN 0.601 nan 8.190 nan 0.000 0.456 48 R N -0.236 120.307 120.500 0.073 0.000 2.120 48 R HA -0.102 4.237 4.340 -0.002 0.000 0.234 48 R C 2.137 178.477 176.300 0.068 0.000 1.123 48 R CA 1.124 57.255 56.100 0.053 0.000 0.975 48 R CB -0.239 30.079 30.300 0.030 0.000 0.866 48 R HN 0.330 nan 8.270 nan 0.000 0.446 49 K N 0.827 121.275 120.400 0.081 0.000 2.439 49 K HA -0.044 4.274 4.320 -0.002 0.000 0.197 49 K C 1.504 178.179 176.600 0.125 0.000 1.041 49 K CA 0.854 57.188 56.287 0.080 0.000 0.970 49 K CB 0.061 32.603 32.500 0.071 0.000 0.773 49 K HN 0.438 nan 8.250 nan 0.000 0.479 50 I N -2.648 118.040 120.570 0.197 0.000 3.654 50 I HA 0.224 4.393 4.170 -0.002 0.000 0.337 50 I C 0.597 176.895 176.117 0.302 0.000 1.568 50 I CA -0.245 61.267 61.300 0.354 0.000 1.115 50 I CB 0.365 38.664 38.000 0.499 0.000 1.300 50 I HN -0.179 nan 8.210 nan 0.000 0.471 51 Q N 0.829 120.714 119.800 0.142 0.000 2.246 51 Q HA 0.264 4.603 4.340 -0.002 0.000 0.222 51 Q C 0.292 176.289 176.000 -0.005 0.000 0.851 51 Q CA 0.212 56.042 55.803 0.045 0.000 0.945 51 Q CB 0.825 29.579 28.738 0.027 0.000 1.122 51 Q HN 0.646 nan 8.270 nan 0.000 0.508 52 Q N 0.190 120.000 119.800 0.016 0.000 2.318 52 Q HA 0.368 4.706 4.340 -0.002 0.000 0.371 52 Q C -0.187 175.801 176.000 -0.021 0.000 0.896 52 Q CA -0.168 55.628 55.803 -0.012 0.000 1.134 52 Q CB 1.659 30.390 28.738 -0.011 0.000 1.329 52 Q HN 0.299 nan 8.270 nan 0.000 0.413 53 G N 2.098 110.896 108.800 -0.002 0.000 2.685 53 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.387 53 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.387 53 G C -2.824 171.921 174.900 -0.258 0.000 1.324 53 G CA -1.048 44.037 45.100 -0.025 0.000 0.878 53 G HN 0.178 nan 8.290 nan 0.000 0.527 57 L N 0.583 121.807 121.223 0.002 0.000 2.127 57 L HA -0.186 4.153 4.340 -0.002 0.000 0.211 57 L C 2.178 179.045 176.870 -0.005 0.000 1.089 57 L CA 1.749 56.588 54.840 -0.001 0.000 0.757 57 L CB -0.291 41.772 42.059 0.006 0.000 0.899 57 L HN 0.939 nan 8.230 nan 0.000 0.434 58 E N 0.137 120.340 120.200 0.004 0.000 2.171 58 E HA -0.210 4.138 4.350 -0.002 0.000 0.197 58 E C 1.438 178.049 176.600 0.018 0.000 0.997 58 E CA 1.191 57.597 56.400 0.009 0.000 0.810 58 E CB -0.176 29.531 29.700 0.012 0.000 0.738 58 E HN 0.427 nan 8.360 nan 0.000 0.467 59 D N -0.294 120.122 120.400 0.027 0.000 2.339 59 D HA -0.004 4.635 4.640 -0.002 0.000 0.217 59 D C 0.568 176.911 176.300 0.071 0.000 1.050 59 D CA 0.501 54.535 54.000 0.055 0.000 0.856 59 D CB -0.042 40.795 40.800 0.062 0.000 0.922 59 D HN 0.244 nan 8.370 nan 0.000 0.518 60 T N -1.610 112.944 114.554 0.001 0.000 2.862 60 T HA 0.602 4.950 4.350 -0.002 0.000 0.276 60 T C 0.247 174.829 174.700 -0.198 0.000 0.974 60 T CA -0.731 61.279 62.100 -0.150 0.000 0.966 60 T CB 1.476 70.143 68.868 -0.336 0.000 1.072 60 T HN -0.127 nan 8.240 nan 0.000 0.538 61 L N 0.960 121.920 121.223 -0.439 0.000 2.354 61 L HA 0.606 4.944 4.340 -0.002 0.000 0.264 61 L C 0.773 177.623 176.870 -0.033 0.000 1.008 61 L CA -1.188 53.597 54.840 -0.091 0.000 0.819 61 L CB 2.550 44.749 42.059 0.233 0.000 1.339 61 L HN 1.059 nan 8.230 nan 0.000 0.420 62 T N -2.576 111.955 114.554 -0.038 0.000 2.897 62 T HA 0.446 4.794 4.350 -0.002 0.000 0.278 62 T C -2.335 172.052 174.700 -0.522 0.000 0.981 62 T CA -1.902 60.051 62.100 -0.246 0.000 0.973 62 T CB 1.576 70.209 68.868 -0.391 0.000 1.092 62 T HN 0.359 nan 8.240 nan 0.000 0.543 63 P HA 0.175 nan 4.420 nan 0.000 0.255 63 P C 0.376 177.334 177.300 -0.571 0.000 1.357 63 P CA -0.360 61.988 63.100 -1.253 0.000 0.839 63 P CB -0.547 30.460 31.700 -1.156 0.000 1.356 64 S N -0.712 114.759 115.700 -0.381 0.000 2.573 64 S HA 0.145 4.614 4.470 -0.002 0.000 0.277 64 S C 1.392 175.883 174.600 -0.182 0.000 1.346 64 S CA -0.418 57.654 58.200 -0.213 0.000 1.034 64 S CB 0.131 63.255 63.200 -0.126 0.000 0.879 64 S HN -0.055 nan 8.310 nan 0.000 0.528 65 I N 1.139 121.623 120.570 -0.144 0.000 2.163 65 I HA -0.205 3.963 4.170 -0.002 0.000 0.243 65 I C 2.846 178.915 176.117 -0.081 0.000 1.085 65 I CA 2.040 63.274 61.300 -0.109 0.000 1.347 65 I CB -0.413 37.527 38.000 -0.100 0.000 1.044 65 I HN 0.937 nan 8.210 nan 0.000 0.408 66 E N 0.905 121.061 120.200 -0.074 0.000 2.085 66 E HA -0.282 4.066 4.350 -0.002 0.000 0.194 66 E C 1.640 178.207 176.600 -0.055 0.000 0.994 66 E CA 1.787 58.153 56.400 -0.055 0.000 0.801 66 E CB 0.047 29.720 29.700 -0.046 0.000 0.743 66 E HN 0.416 nan 8.360 nan 0.000 0.453 67 D N 0.674 121.034 120.400 -0.066 0.000 2.097 67 D HA -0.148 4.490 4.640 -0.002 0.000 0.197 67 D C 2.154 178.440 176.300 -0.024 0.000 0.984 67 D CA 1.495 55.468 54.000 -0.044 0.000 0.826 67 D CB -0.382 40.389 40.800 -0.048 0.000 0.973 67 D HN 0.501 nan 8.370 nan 0.000 0.460 68 I N -1.271 119.277 120.570 -0.036 0.000 2.454 68 I HA -0.141 4.028 4.170 -0.002 0.000 0.254 68 I C 1.445 177.558 176.117 -0.008 0.000 1.156 68 I CA 1.221 62.536 61.300 0.026 0.000 1.433 68 I CB -0.278 37.718 38.000 -0.006 0.000 1.082 68 I HN -0.171 nan 8.210 nan 0.000 0.432 69 N N 1.831 120.509 118.700 -0.036 0.000 2.459 69 N HA -0.059 4.679 4.740 -0.002 0.000 0.181 69 N C 1.749 177.199 175.510 -0.099 0.000 1.046 69 N CA 0.632 53.657 53.050 -0.042 0.000 0.904 69 N CB -0.172 38.298 38.487 -0.028 0.000 0.964 69 N HN 0.547 nan 8.380 nan 0.000 0.444 70 R N 0.497 120.911 120.500 -0.143 0.000 2.193 70 R HA 0.016 4.355 4.340 -0.002 0.000 0.229 70 R C 1.875 177.838 176.300 -0.561 0.000 1.110 70 R CA 0.534 56.482 56.100 -0.252 0.000 0.988 70 R CB -0.169 30.005 30.300 -0.211 0.000 0.871 70 R HN 0.219 nan 8.270 nan 0.000 0.458 71 L N 0.389 121.318 121.223 -0.490 0.000 2.456 71 L HA -0.097 4.242 4.340 -0.002 0.000 0.224 71 L C 1.558 178.261 176.870 -0.278 0.000 1.148 71 L CA 0.800 55.273 54.840 -0.612 0.000 0.825 71 L CB -0.069 41.886 42.059 -0.173 0.000 0.937 71 L HN 0.204 nan 8.230 nan 0.000 0.450 72 L N -1.016 120.109 121.223 -0.164 0.000 2.769 72 L HA 0.193 4.531 4.340 -0.002 0.000 0.240 72 L C 0.401 177.259 176.870 -0.019 0.000 1.163 72 L CA -0.173 54.641 54.840 -0.045 0.000 0.962 72 L CB 0.175 42.235 42.059 0.001 0.000 1.258 72 L HN 0.158 nan 8.230 nan 0.000 0.513 73 E N 0.974 121.154 120.200 -0.033 0.000 2.338 73 E HA 0.073 4.422 4.350 -0.002 0.000 0.272 73 E C -1.468 175.183 176.600 0.085 0.000 1.029 73 E CA -1.733 54.682 56.400 0.025 0.000 0.872 73 E CB 1.093 30.804 29.700 0.019 0.000 1.015 73 E HN -0.076 nan 8.360 nan 0.000 0.417 74 P HA -0.223 nan 4.420 nan 0.000 0.218 74 P C 0.112 177.446 177.300 0.056 0.000 1.165 74 P CA 1.483 64.609 63.100 0.044 0.000 0.922 74 P CB 0.222 31.939 31.700 0.029 0.000 0.794 75 D N -1.977 118.464 120.400 0.069 0.000 2.615 75 D HA 0.114 4.752 4.640 -0.002 0.000 0.236 75 D C -0.202 176.142 176.300 0.073 0.000 1.233 75 D CA -0.312 53.715 54.000 0.046 0.000 0.829 75 D CB -0.443 40.370 40.800 0.022 0.000 1.024 75 D HN 0.142 nan 8.370 nan 0.000 0.490 76 F N 1.562 121.497 119.950 -0.025 0.000 2.410 76 F HA 0.299 4.825 4.527 -0.001 0.000 0.348 76 F C -0.501 175.275 175.800 -0.039 0.000 1.106 76 F CA -0.382 57.605 58.000 -0.021 0.000 1.163 76 F CB 0.892 39.890 39.000 -0.005 0.000 1.129 76 F HN -0.313 nan 8.300 nan 0.000 0.516 77 V N 5.548 124.862 119.914 -0.999 0.000 2.569 77 V HA 0.251 4.369 4.120 -0.002 0.000 0.301 77 V C -0.240 175.225 176.094 -1.049 0.000 1.044 77 V CA -0.954 60.853 62.300 -0.821 0.000 0.874 77 V CB 1.353 32.916 31.823 -0.434 0.000 1.002 77 V HN 0.873 nan 8.190 nan 0.000 0.424 78 S N 3.557 118.794 115.700 -0.772 0.000 2.572 78 S HA 0.256 4.725 4.470 -0.002 0.000 0.279 78 S C 0.225 174.712 174.600 -0.188 0.000 1.341 78 S CA -0.311 57.676 58.200 -0.355 0.000 1.043 78 S CB 0.472 63.686 63.200 0.024 0.000 0.887 78 S HN 0.754 nan 8.310 nan 0.000 0.516 79 E N 2.121 122.275 120.200 -0.077 0.000 2.408 79 E HA 0.046 4.394 4.350 -0.002 0.000 0.259 79 E C 1.033 177.645 176.600 0.020 0.000 1.110 79 E CA -0.195 56.190 56.400 -0.025 0.000 0.929 79 E CB 0.386 30.094 29.700 0.014 0.000 0.971 79 E HN 0.713 nan 8.360 nan 0.000 0.438 80 E N 0.178 120.398 120.200 0.034 0.000 2.106 80 E HA -0.110 4.239 4.350 -0.002 0.000 0.192 80 E C 0.418 177.074 176.600 0.093 0.000 0.984 80 E CA 1.055 57.497 56.400 0.070 0.000 0.806 80 E CB 0.166 29.908 29.700 0.070 0.000 0.750 80 E HN 0.471 nan 8.360 nan 0.000 0.458 81 S N -1.913 113.839 115.700 0.087 0.000 2.661 81 S HA 0.694 5.162 4.470 -0.002 0.000 0.268 81 S C -0.437 174.224 174.600 0.101 0.000 1.162 81 S CA -0.492 57.773 58.200 0.107 0.000 0.817 81 S CB 2.166 65.444 63.200 0.129 0.000 1.141 81 S HN 0.265 nan 8.310 nan 0.000 0.477 82 G N 0.028 108.909 108.800 0.134 0.000 2.307 82 G HA2 0.482 4.441 3.960 -0.002 0.000 0.348 82 G HA3 0.482 4.441 3.960 -0.002 0.000 0.348 82 G C -1.516 173.474 174.900 0.149 0.000 1.603 82 G CA -0.290 44.878 45.100 0.114 0.000 0.961 82 G HN 2.042 nan 8.290 nan 0.000 0.686 83 Y N -0.858 119.495 120.300 0.089 0.000 2.588 83 Y HA 0.958 5.506 4.550 -0.002 0.000 0.343 83 Y C -0.125 175.870 175.900 0.157 0.000 1.065 83 Y CA -0.994 57.160 58.100 0.092 0.000 1.038 83 Y CB 1.645 40.181 38.460 0.126 0.000 1.297 83 Y HN 1.957 nan 8.280 nan 0.000 0.467 84 A N 1.874 124.867 122.820 0.288 0.000 2.601 84 A HA 0.612 4.931 4.320 -0.002 0.000 0.291 84 A C -2.576 175.169 177.584 0.269 0.000 1.075 84 A CA -0.767 51.390 52.037 0.199 0.000 0.671 84 A CB 1.565 20.640 19.000 0.126 0.000 1.277 84 A HN 1.097 nan 8.150 nan 0.000 0.417 85 L N 1.379 122.723 121.223 0.202 0.000 2.264 85 L HA 0.698 5.036 4.340 -0.002 0.000 0.289 85 L C -0.874 176.080 176.870 0.141 0.000 1.044 85 L CA -0.184 54.764 54.840 0.180 0.000 0.807 85 L CB 0.512 42.668 42.059 0.161 0.000 1.192 85 L HN 0.594 nan 8.230 nan 0.000 0.425 86 L N 5.668 126.981 121.223 0.151 0.000 2.375 86 L HA 0.580 4.919 4.340 -0.002 0.000 0.268 86 L C -1.927 175.023 176.870 0.133 0.000 1.058 86 L CA -2.127 52.788 54.840 0.125 0.000 0.803 86 L CB 0.408 42.545 42.059 0.130 0.000 1.212 86 L HN 0.485 nan 8.230 nan 0.000 0.451 87 P HA 0.131 nan 4.420 nan 0.000 0.265 87 P C 0.270 177.655 177.300 0.142 0.000 1.193 87 P CA 0.379 63.538 63.100 0.099 0.000 0.765 87 P CB 0.890 32.632 31.700 0.070 0.000 0.823 88 G N 2.987 111.846 108.800 0.098 0.000 4.399 88 G HA2 0.030 3.989 3.960 -0.002 0.000 0.159 88 G HA3 0.030 3.989 3.960 -0.002 0.000 0.159 88 G C -2.506 172.434 174.900 0.066 0.000 1.458 88 G CA -0.256 44.905 45.100 0.100 0.000 0.942 88 G HN 0.473 nan 8.290 nan 0.000 0.306 92 Y N 1.623 121.932 120.300 0.014 0.000 2.406 92 Y HA 0.680 5.228 4.550 -0.003 0.000 0.340 92 Y C -1.408 174.469 175.900 -0.038 0.000 0.975 92 Y CA -0.816 57.227 58.100 -0.095 0.000 1.056 92 Y CB 2.052 40.482 38.460 -0.051 0.000 1.210 92 Y HN 0.761 nan 8.280 nan 0.000 0.448 93 V N 6.514 125.989 119.914 -0.731 0.000 2.709 93 V HA 0.439 4.557 4.120 -0.002 0.000 0.308 93 V C -1.215 174.454 176.094 -0.709 0.000 1.062 93 V CA -0.801 61.208 62.300 -0.484 0.000 0.901 93 V CB 1.864 33.585 31.823 -0.170 0.000 1.003 93 V HN 0.768 nan 8.190 nan 0.000 0.425 94 Q N 2.931 122.461 119.800 -0.449 0.000 2.365 94 Q HA 0.911 5.250 4.340 -0.002 0.000 0.269 94 Q C -0.754 175.247 176.000 0.002 0.000 1.061 94 Q CA -0.647 55.015 55.803 -0.234 0.000 0.816 94 Q CB 2.520 31.190 28.738 -0.114 0.000 1.325 94 Q HN 0.780 nan 8.270 nan 0.000 0.446 95 S N 1.327 117.073 115.700 0.075 0.000 2.588 95 S HA 0.689 5.158 4.470 -0.002 0.000 0.269 95 S C -1.335 173.348 174.600 0.138 0.000 1.157 95 S CA -1.115 57.164 58.200 0.131 0.000 0.824 95 S CB 2.117 65.436 63.200 0.199 0.000 1.126 95 S HN 0.806 nan 8.310 nan 0.000 0.464 96 R N 0.601 121.189 120.500 0.146 0.000 2.510 96 R HA 0.543 4.881 4.340 -0.002 0.000 0.287 96 R C -1.985 174.452 176.300 0.228 0.000 1.084 96 R CA -0.521 55.683 56.100 0.173 0.000 0.934 96 R CB 1.359 31.727 30.300 0.113 0.000 1.201 96 R HN 0.706 nan 8.270 nan 0.000 0.431 97 K N 2.741 123.310 120.400 0.280 0.000 2.259 97 K HA 0.414 4.733 4.320 -0.002 0.000 0.249 97 K C -1.256 175.569 176.600 0.376 0.000 0.942 97 K CA -0.489 55.958 56.287 0.266 0.000 0.816 97 K CB 1.377 33.997 32.500 0.200 0.000 1.155 97 K HN 0.292 nan 8.250 nan 0.000 0.428 98 F N 2.551 122.517 119.950 0.027 0.000 2.443 98 F HA 0.506 5.033 4.527 -0.001 0.000 0.335 98 F C -1.219 174.462 175.800 -0.198 0.000 1.104 98 F CA -1.297 56.602 58.000 -0.168 0.000 1.013 98 F CB 0.605 39.444 39.000 -0.268 0.000 1.136 98 F HN 0.419 nan 8.300 nan 0.000 0.470 99 F N 6.835 126.139 119.950 -1.076 0.000 2.311 99 F HA 0.382 4.908 4.527 -0.002 0.000 0.371 99 F C -2.214 172.893 175.800 -1.155 0.000 1.083 99 F CA -2.277 55.211 58.000 -0.853 0.000 1.113 99 F CB 0.775 39.441 39.000 -0.557 0.000 1.349 99 F HN 0.325 nan 8.300 nan 0.000 0.470 100 P HA 0.074 nan 4.420 nan 0.000 0.263 100 P C 0.773 177.893 177.300 -0.299 0.000 1.195 100 P CA 0.718 63.479 63.100 -0.566 0.000 0.762 100 P CB 0.677 32.245 31.700 -0.219 0.000 0.799 101 G N 2.073 110.750 108.800 -0.206 0.000 2.203 101 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.263 101 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.263 101 G C 0.239 175.056 174.900 -0.139 0.000 1.012 101 G CA -0.015 45.013 45.100 -0.119 0.000 0.749 101 G HN 0.763 nan 8.290 nan 0.000 0.512 102 C N 1.427 120.614 119.300 -0.188 0.000 2.358 102 C HA 0.901 5.359 4.460 -0.002 0.000 0.342 102 C C 1.148 176.025 174.990 -0.188 0.000 1.234 102 C CA 0.451 59.359 59.018 -0.183 0.000 1.969 102 C CB 0.656 28.302 27.740 -0.156 0.000 2.346 102 C HN 0.937 nan 8.230 nan 0.000 0.525 103 T N 2.363 116.799 114.554 -0.198 0.000 2.948 103 T HA 0.591 4.939 4.350 -0.002 0.000 0.285 103 T C 1.002 175.613 174.700 -0.148 0.000 1.019 103 T CA -0.008 61.996 62.100 -0.158 0.000 1.013 103 T CB 1.516 70.288 68.868 -0.160 0.000 1.117 103 T HN 1.016 nan 8.240 nan 0.000 0.533 104 A N 0.401 123.189 122.820 -0.054 0.000 1.933 104 A HA 0.032 4.350 4.320 -0.002 0.000 0.218 104 A C 1.542 179.121 177.584 -0.009 0.000 1.175 104 A CA 1.613 53.689 52.037 0.064 0.000 0.628 104 A CB -0.998 18.110 19.000 0.180 0.000 0.814 104 A HN 0.951 nan 8.150 nan 0.000 0.444 108 K N -0.030 120.235 120.400 -0.225 0.000 2.057 108 K HA -0.203 4.116 4.320 -0.002 0.000 0.207 108 K C 1.667 178.305 176.600 0.064 0.000 1.049 108 K CA 2.191 58.212 56.287 -0.443 0.000 0.931 108 K CB -0.484 31.556 32.500 -0.766 0.000 0.714 108 K HN 0.488 nan 8.250 nan 0.000 0.440 109 W N 1.501 122.808 121.300 0.010 0.000 2.338 109 W HA -0.233 4.425 4.660 -0.002 0.000 0.304 109 W C 1.924 178.558 176.519 0.191 0.000 1.212 109 W CA 1.166 58.602 57.345 0.152 0.000 1.264 109 W CB -0.354 29.244 29.460 0.230 0.000 1.142 109 W HN 0.268 nan 8.180 nan 0.000 0.512 110 W N 0.501 121.742 121.300 -0.098 0.000 2.318 110 W HA -0.307 4.352 4.660 -0.001 0.000 0.313 110 W C 1.662 177.965 176.519 -0.359 0.000 1.221 110 W CA 1.965 59.058 57.345 -0.419 0.000 1.266 110 W CB -1.301 27.888 29.460 -0.451 0.000 1.150 110 W HN -0.040 nan 8.180 nan 0.000 0.496 111 F N 0.416 120.148 119.950 -0.362 0.000 2.293 111 F HA -0.225 4.301 4.527 -0.002 0.000 0.300 111 F C 2.236 177.763 175.800 -0.455 0.000 1.086 111 F CA 0.933 58.696 58.000 -0.394 0.000 1.375 111 F CB -0.573 38.315 39.000 -0.186 0.000 1.045 111 F HN -0.210 nan 8.300 nan 0.000 0.516 112 I N -2.226 118.251 120.570 -0.155 0.000 2.852 112 I HA -0.179 3.990 4.170 -0.002 0.000 0.264 112 I C 1.889 177.814 176.117 -0.319 0.000 1.179 112 I CA 0.759 61.970 61.300 -0.150 0.000 1.480 112 I CB -1.212 36.813 38.000 0.042 0.000 1.111 112 I HN 0.304 nan 8.210 nan 0.000 0.441 113 W N 1.811 122.620 121.300 -0.818 0.000 2.525 113 W HA -0.150 4.509 4.660 -0.002 0.000 0.288 113 W C 2.829 178.884 176.519 -0.773 0.000 1.200 113 W CA 1.643 58.479 57.345 -0.848 0.000 1.349 113 W CB -0.404 28.168 29.460 -1.481 0.000 1.102 113 W HN 0.406 nan 8.180 nan 0.000 0.558 114 H N -1.078 117.380 119.070 -1.019 0.000 2.457 114 H HA 0.103 4.658 4.556 -0.002 0.000 0.294 114 H C -0.949 173.951 175.328 -0.713 0.000 1.064 114 H CA 1.156 56.514 56.048 -1.151 0.000 1.330 114 H CB -2.183 26.567 29.762 -1.687 0.000 1.395 114 H HN 0.016 nan 8.280 nan 0.000 0.541 115 P HA 0.074 nan 4.420 nan 0.000 0.233 115 P C 1.295 178.400 177.300 -0.325 0.000 1.167 115 P CA 1.458 64.255 63.100 -0.505 0.000 0.770 115 P CB -0.013 31.523 31.700 -0.274 0.000 0.837 116 A N -0.254 122.318 122.820 -0.412 0.000 1.933 116 A HA -0.143 4.175 4.320 -0.002 0.000 0.218 116 A C 0.898 178.324 177.584 -0.264 0.000 1.175 116 A CA 1.382 53.227 52.037 -0.318 0.000 0.628 116 A CB -0.446 18.333 19.000 -0.368 0.000 0.814 116 A HN 0.201 nan 8.150 nan 0.000 0.444 117 E N -1.383 118.643 120.200 -0.289 0.000 2.275 117 E HA 0.377 4.725 4.350 -0.002 0.000 0.270 117 E C 0.106 176.660 176.600 -0.076 0.000 0.882 117 E CA -0.287 56.020 56.400 -0.155 0.000 0.758 117 E CB 1.902 31.540 29.700 -0.103 0.000 1.195 117 E HN 0.126 nan 8.360 nan 0.000 0.419 118 S N 1.837 117.536 115.700 -0.001 0.000 2.392 118 S HA -0.237 4.231 4.470 -0.002 0.000 0.232 118 S C 1.412 176.113 174.600 0.168 0.000 1.041 118 S CA 1.653 59.917 58.200 0.106 0.000 1.026 118 S CB -0.107 63.149 63.200 0.093 0.000 0.845 118 S HN 0.482 nan 8.310 nan 0.000 0.465 119 E N 0.957 121.233 120.200 0.127 0.000 2.160 119 E HA -0.101 4.248 4.350 -0.002 0.000 0.195 119 E C 2.212 178.954 176.600 0.237 0.000 0.991 119 E CA 0.911 57.430 56.400 0.198 0.000 0.810 119 E CB -0.137 29.707 29.700 0.240 0.000 0.742 119 E HN 0.447 nan 8.360 nan 0.000 0.466 120 R N -0.660 119.849 120.500 0.015 0.000 2.075 120 R HA -0.133 4.206 4.340 -0.002 0.000 0.232 120 R C 2.181 178.625 176.300 0.241 0.000 1.126 120 R CA 1.317 57.308 56.100 -0.181 0.000 0.963 120 R CB -0.482 29.377 30.300 -0.736 0.000 0.858 120 R HN 0.232 nan 8.270 nan 0.000 0.435 121 Y N 2.214 122.599 120.300 0.143 0.000 2.224 121 Y HA -0.241 4.308 4.550 -0.002 0.000 0.289 121 Y C 2.536 178.750 175.900 0.524 0.000 1.146 121 Y CA 1.787 60.086 58.100 0.330 0.000 1.182 121 Y CB -0.601 37.995 38.460 0.226 0.000 0.983 121 Y HN 0.152 nan 8.280 nan 0.000 0.524 122 T N -1.762 113.017 114.554 0.375 0.000 2.915 122 T HA -0.180 4.169 4.350 -0.002 0.000 0.269 122 T C 2.003 176.935 174.700 0.387 0.000 1.071 122 T CA 1.457 63.756 62.100 0.333 0.000 1.132 122 T CB -0.850 68.230 68.868 0.354 0.000 0.878 122 T HN 0.415 nan 8.240 nan 0.000 0.479 123 L N -1.176 120.320 121.223 0.454 0.000 2.042 123 L HA -0.042 4.296 4.340 -0.002 0.000 0.210 123 L C 2.738 179.850 176.870 0.404 0.000 1.076 123 L CA 1.563 56.596 54.840 0.322 0.000 0.749 123 L CB -0.779 41.431 42.059 0.252 0.000 0.893 123 L HN 0.365 nan 8.230 nan 0.000 0.432 124 W N 0.509 122.010 121.300 0.335 0.000 2.338 124 W HA -0.200 4.459 4.660 -0.003 0.000 0.304 124 W C 0.722 177.270 176.519 0.049 0.000 1.212 124 W CA 1.015 58.486 57.345 0.209 0.000 1.264 124 W CB -0.042 29.600 29.460 0.303 0.000 1.142 124 W HN -0.031 nan 8.180 nan 0.000 0.512 125 F N 0.003 119.844 119.950 -0.181 0.000 3.228 125 F HA 0.194 4.720 4.527 -0.002 0.000 0.390 125 F C -1.880 173.686 175.800 -0.389 0.000 1.235 125 F CA -1.872 55.800 58.000 -0.547 0.000 1.236 125 F CB 0.922 39.137 39.000 -1.309 0.000 1.855 125 F HN -0.355 nan 8.300 nan 0.000 0.647 126 P HA -0.174 nan 4.420 nan 0.000 0.219 126 P C 0.695 177.947 177.300 -0.080 0.000 1.146 126 P CA 1.619 64.637 63.100 -0.136 0.000 0.808 126 P CB 0.001 31.321 31.700 -0.634 0.000 0.779 127 Y N -1.677 118.595 120.300 -0.046 0.000 2.490 127 Y HA 0.215 4.764 4.550 -0.002 0.000 0.285 127 Y C 2.319 177.989 175.900 -0.383 0.000 1.117 127 Y CA 0.802 58.783 58.100 -0.198 0.000 1.262 127 Y CB -0.309 37.924 38.460 -0.378 0.000 1.043 127 Y HN -0.069 nan 8.280 nan 0.000 0.553 128 A N -1.911 120.551 122.820 -0.597 0.000 2.138 128 A HA 0.181 4.500 4.320 -0.002 0.000 0.203 128 A C -0.036 177.458 177.584 -0.150 0.000 1.286 128 A CA -0.206 51.482 52.037 -0.581 0.000 0.929 128 A CB -0.282 17.864 19.000 -1.424 0.000 0.975 128 A HN 0.343 nan 8.150 nan 0.000 0.480 129 H N -0.626 118.277 119.070 -0.278 0.000 2.620 129 H HA 0.374 4.929 4.556 -0.002 0.000 0.313 129 H C 0.682 176.008 175.328 -0.005 0.000 1.075 129 H CA -0.475 55.405 56.048 -0.281 0.000 1.397 129 H CB 1.859 31.115 29.762 -0.843 0.000 1.446 129 H HN 0.038 nan 8.280 nan 0.000 0.493 130 V N 2.257 122.340 119.914 0.282 0.000 2.602 130 V HA 0.018 4.137 4.120 -0.002 0.000 0.235 130 V C 0.539 176.830 176.094 0.328 0.000 1.087 130 V CA 0.845 63.292 62.300 0.244 0.000 1.117 130 V CB 0.560 32.474 31.823 0.151 0.000 0.820 130 V HN 0.834 nan 8.190 nan 0.000 0.490 131 S N 0.483 116.392 115.700 0.350 0.000 2.565 131 S HA 0.489 4.958 4.470 -0.002 0.000 0.269 131 S C -0.961 173.539 174.600 -0.167 0.000 1.153 131 S CA -0.334 57.964 58.200 0.164 0.000 0.835 131 S CB 1.541 64.787 63.200 0.077 0.000 1.122 131 S HN 0.693 nan 8.310 nan 0.000 0.462 132 N N -0.365 118.097 118.700 -0.397 0.000 2.700 132 N HA 0.317 5.056 4.740 -0.002 0.000 0.242 132 N C -3.144 172.304 175.510 -0.103 0.000 1.541 132 N CA -1.329 51.502 53.050 -0.366 0.000 0.764 132 N CB 1.380 39.410 38.487 -0.761 0.000 1.319 132 N HN 0.443 nan 8.380 nan 0.000 0.518 133 P HA 0.100 nan 4.420 nan 0.000 0.271 133 P C 0.383 177.607 177.300 -0.126 0.000 1.216 133 P CA -0.238 62.810 63.100 -0.086 0.000 0.776 133 P CB 0.995 32.634 31.700 -0.101 0.000 0.881 134 C N 0.508 119.654 119.300 -0.257 0.000 2.345 134 C HA 0.417 4.876 4.460 -0.002 0.000 0.370 134 C C 2.014 176.762 174.990 -0.403 0.000 1.209 134 C CA -0.630 58.035 59.018 -0.589 0.000 2.133 134 C CB 0.164 27.153 27.740 -1.251 0.000 2.293 134 C HN 0.418 nan 8.230 nan 0.000 0.544 135 V N 0.807 120.423 119.914 -0.497 0.000 2.427 135 V HA -0.070 4.048 4.120 -0.002 0.000 0.248 135 V C 1.053 176.790 176.094 -0.594 0.000 1.051 135 V CA 1.657 63.629 62.300 -0.546 0.000 1.048 135 V CB -0.927 30.470 31.823 -0.709 0.000 0.666 135 V HN 0.847 nan 8.190 nan 0.000 0.456 136 H N 0.624 119.565 119.070 -0.215 0.000 2.539 136 H HA 0.279 4.833 4.556 -0.002 0.000 0.247 136 H C 1.229 176.418 175.328 -0.231 0.000 1.363 136 H CA -0.226 55.691 56.048 -0.217 0.000 1.371 136 H CB 0.060 29.708 29.762 -0.189 0.000 1.438 136 H HN 0.592 nan 8.280 nan 0.000 0.523 137 H N 0.438 119.460 119.070 -0.080 0.000 2.389 137 H HA -0.076 4.479 4.556 -0.002 0.000 0.299 137 H C 0.882 176.178 175.328 -0.053 0.000 1.081 137 H CA 0.775 56.767 56.048 -0.094 0.000 1.345 137 H CB 0.290 29.988 29.762 -0.106 0.000 1.393 137 H HN 0.389 nan 8.280 nan 0.000 0.520 138 Q N 0.729 120.225 119.800 -0.507 0.000 2.181 138 Q HA -0.110 4.229 4.340 -0.002 0.000 0.205 138 Q C 2.568 178.502 176.000 -0.110 0.000 0.980 138 Q CA 1.058 56.722 55.803 -0.231 0.000 0.862 138 Q CB -0.092 28.479 28.738 -0.278 0.000 0.905 138 Q HN 0.428 nan 8.270 nan 0.000 0.429 139 R N 0.679 121.111 120.500 -0.114 0.000 2.117 139 R HA -0.158 4.181 4.340 -0.002 0.000 0.243 139 R C 1.997 178.271 176.300 -0.043 0.000 1.143 139 R CA 1.068 57.122 56.100 -0.077 0.000 0.968 139 R CB -0.182 30.071 30.300 -0.080 0.000 0.863 139 R HN 0.283 nan 8.270 nan 0.000 0.444 140 L N -0.401 120.804 121.223 -0.029 0.000 2.265 140 L HA -0.126 4.213 4.340 -0.002 0.000 0.215 140 L C 1.978 178.859 176.870 0.018 0.000 1.117 140 L CA 1.194 56.029 54.840 -0.009 0.000 0.782 140 L CB -0.190 41.861 42.059 -0.013 0.000 0.914 140 L HN 0.176 nan 8.230 nan 0.000 0.441 141 R N -0.950 119.562 120.500 0.021 0.000 2.397 141 R HA 0.056 4.395 4.340 -0.002 0.000 0.241 141 R C 0.055 176.380 176.300 0.041 0.000 0.914 141 R CA -0.248 55.882 56.100 0.050 0.000 1.071 141 R CB 0.230 30.564 30.300 0.058 0.000 1.116 141 R HN 0.067 nan 8.270 nan 0.000 0.524 142 D N 2.104 122.514 120.400 0.016 0.000 2.339 142 D HA -0.051 4.587 4.640 -0.002 0.000 0.256 142 D C 0.871 177.185 176.300 0.023 0.000 1.214 142 D CA 0.109 54.114 54.000 0.008 0.000 0.877 142 D CB 0.985 41.773 40.800 -0.019 0.000 1.111 142 D HN 0.325 nan 8.370 nan 0.000 0.478 143 E N 1.146 121.365 120.200 0.032 0.000 2.482 143 E HA -0.110 4.239 4.350 -0.002 0.000 0.196 143 E C 1.032 177.651 176.600 0.032 0.000 1.047 143 E CA 0.219 56.645 56.400 0.043 0.000 0.869 143 E CB -0.058 29.671 29.700 0.049 0.000 0.836 143 E HN 0.292 nan 8.360 nan 0.000 0.520 144 S N 0.607 116.318 115.700 0.018 0.000 2.603 144 S HA 0.120 4.589 4.470 -0.002 0.000 0.220 144 S C 0.590 175.194 174.600 0.008 0.000 0.967 144 S CA -0.349 57.858 58.200 0.012 0.000 0.920 144 S CB -0.366 62.836 63.200 0.003 0.000 0.773 144 S HN 0.190 nan 8.310 nan 0.000 0.529 145 L N 2.404 123.633 121.223 0.010 0.000 2.346 145 L HA 0.514 4.852 4.340 -0.002 0.000 0.276 145 L C 0.485 177.365 176.870 0.017 0.000 1.006 145 L CA -0.829 54.011 54.840 -0.001 0.000 0.817 145 L CB 2.039 44.084 42.059 -0.024 0.000 1.272 145 L HN 0.244 nan 8.230 nan 0.000 0.421 146 S N 1.278 116.985 115.700 0.011 0.000 2.596 146 S HA 0.080 4.549 4.470 -0.002 0.000 0.260 146 S C 1.022 175.644 174.600 0.036 0.000 1.336 146 S CA -0.312 57.914 58.200 0.043 0.000 0.993 146 S CB 0.590 63.810 63.200 0.033 0.000 0.923 146 S HN 0.560 nan 8.310 nan 0.000 0.567 147 F N 1.859 121.780 119.950 -0.048 0.000 2.063 147 F HA -0.160 4.366 4.527 -0.002 0.000 0.298 147 F C 2.083 177.744 175.800 -0.231 0.000 1.109 147 F CA 2.490 60.440 58.000 -0.083 0.000 1.212 147 F CB -0.852 38.130 39.000 -0.031 0.000 0.973 147 F HN 0.733 nan 8.300 nan 0.000 0.480 148 E N 0.353 120.314 120.200 -0.397 0.000 2.077 148 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 148 E C 2.110 178.323 176.600 -0.645 0.000 0.989 148 E CA 1.791 57.648 56.400 -0.906 0.000 0.800 148 E CB -0.396 28.958 29.700 -0.577 0.000 0.746 148 E HN 0.588 nan 8.360 nan 0.000 0.452 149 E N 0.104 120.130 120.200 -0.290 0.000 2.204 149 E HA -0.116 4.233 4.350 -0.002 0.000 0.194 149 E C 1.968 178.476 176.600 -0.153 0.000 0.989 149 E CA 0.609 56.916 56.400 -0.156 0.000 0.824 149 E CB 0.005 29.657 29.700 -0.080 0.000 0.756 149 E HN 0.183 nan 8.360 nan 0.000 0.477 150 R N -0.219 120.159 120.500 -0.205 0.000 2.119 150 R HA -0.021 4.318 4.340 -0.002 0.000 0.222 150 R C 1.929 178.144 176.300 -0.141 0.000 1.088 150 R CA 0.541 56.553 56.100 -0.148 0.000 0.984 150 R CB 0.028 30.257 30.300 -0.118 0.000 0.884 150 R HN 0.080 nan 8.270 nan 0.000 0.447 151 L N -0.762 120.289 121.223 -0.287 0.000 2.269 151 L HA 0.131 4.470 4.340 -0.002 0.000 0.200 151 L C -0.038 176.959 176.870 0.212 0.000 1.069 151 L CA 0.711 55.477 54.840 -0.124 0.000 0.804 151 L CB 0.002 41.709 42.059 -0.587 0.000 0.987 151 L HN -0.070 nan 8.230 nan 0.000 0.468 152 Y N 0.973 121.271 120.300 -0.004 0.000 2.526 152 Y HA 0.415 4.964 4.550 -0.002 0.000 0.330 152 Y C 1.570 177.515 175.900 0.076 0.000 1.156 152 Y CA -0.453 57.698 58.100 0.084 0.000 1.419 152 Y CB -0.439 38.044 38.460 0.037 0.000 1.250 152 Y HN 0.334 nan 8.280 nan 0.000 0.540 153 G N 2.901 111.857 108.800 0.259 0.000 2.148 153 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.254 153 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.254 153 G C 0.100 175.078 174.900 0.130 0.000 0.981 153 G CA 0.110 45.299 45.100 0.149 0.000 0.670 153 G HN 0.609 nan 8.290 nan 0.000 0.528 154 N N 1.236 120.022 118.700 0.144 0.000 2.707 154 N HA 0.407 5.145 4.740 -0.002 0.000 0.235 154 N C 0.236 175.646 175.510 -0.167 0.000 1.028 154 N CA 0.061 53.123 53.050 0.019 0.000 0.906 154 N CB 0.391 38.864 38.487 -0.023 0.000 1.131 154 N HN 0.139 nan 8.380 nan 0.000 0.509 155 T N 3.367 117.807 114.554 -0.188 0.000 2.867 155 T HA 0.117 4.466 4.350 -0.002 0.000 0.297 155 T C 0.149 174.609 174.700 -0.401 0.000 0.989 155 T CA 0.525 62.499 62.100 -0.210 0.000 1.159 155 T CB -0.185 68.538 68.868 -0.242 0.000 0.928 155 T HN 0.178 nan 8.240 nan 0.000 0.538 156 F N 1.508 121.403 119.950 -0.092 0.000 2.420 156 F HA 0.343 4.869 4.527 -0.002 0.000 0.342 156 F C 0.515 176.224 175.800 -0.150 0.000 1.113 156 F CA -1.059 56.888 58.000 -0.088 0.000 1.059 156 F CB 0.867 39.890 39.000 0.039 0.000 1.128 156 F HN 0.491 nan 8.300 nan 0.000 0.475 157 C N 4.057 123.348 119.300 -0.015 0.000 2.136 157 C HA 0.677 5.136 4.460 -0.002 0.000 0.381 157 C C 0.616 175.646 174.990 0.067 0.000 1.039 157 C CA -1.090 57.929 59.018 0.002 0.000 1.491 157 C CB -1.648 26.051 27.740 -0.068 0.000 1.663 157 C HN 0.817 nan 8.230 nan 0.000 0.470 158 A N 2.602 125.478 122.820 0.093 0.000 2.362 158 A HA 0.603 4.922 4.320 -0.002 0.000 0.276 158 A C 0.284 177.920 177.584 0.087 0.000 1.153 158 A CA 0.155 52.211 52.037 0.030 0.000 0.813 158 A CB 0.320 19.346 19.000 0.042 0.000 1.081 158 A HN 0.700 nan 8.150 nan 0.000 0.507 159 S N 1.949 117.705 115.700 0.094 0.000 2.530 159 S HA 0.574 5.043 4.470 -0.002 0.000 0.322 159 S C -0.578 174.046 174.600 0.039 0.000 1.085 159 S CA -0.604 57.622 58.200 0.042 0.000 1.096 159 S CB 0.699 63.992 63.200 0.154 0.000 0.988 159 S HN 0.840 nan 8.310 nan 0.000 0.466 160 E N 1.816 121.951 120.200 -0.109 0.000 2.388 160 E HA 0.308 4.657 4.350 -0.002 0.000 0.280 160 E C -1.766 174.706 176.600 -0.214 0.000 1.019 160 E CA -0.911 55.461 56.400 -0.046 0.000 0.806 160 E CB 0.531 30.321 29.700 0.149 0.000 1.246 160 E HN 0.389 nan 8.360 nan 0.000 0.443 161 Y N 0.699 120.947 120.300 -0.086 0.000 2.359 161 Y HA 0.329 4.878 4.550 -0.002 0.000 0.330 161 Y C 0.077 175.898 175.900 -0.132 0.000 1.143 161 Y CA -0.103 57.929 58.100 -0.112 0.000 1.318 161 Y CB 1.459 39.850 38.460 -0.116 0.000 1.234 161 Y HN 0.280 nan 8.280 nan 0.000 0.522 162 V N 4.278 124.181 119.914 -0.018 0.000 2.326 162 V HA 0.562 4.681 4.120 -0.002 0.000 0.281 162 V C 0.630 176.726 176.094 0.003 0.000 1.015 162 V CA -0.066 62.150 62.300 -0.140 0.000 0.823 162 V CB 0.457 32.021 31.823 -0.431 0.000 1.009 162 V HN 1.143 nan 8.190 nan 0.000 0.436 163 G N 5.674 114.491 108.800 0.029 0.000 2.565 163 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.295 163 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.295 163 G C 0.383 175.349 174.900 0.111 0.000 1.165 163 G CA 0.681 45.823 45.100 0.069 0.000 0.977 163 G HN 0.981 nan 8.290 nan 0.000 0.546 164 D N 0.429 120.908 120.400 0.131 0.000 2.363 164 D HA 0.207 4.846 4.640 -0.002 0.000 0.214 164 D C 1.037 177.497 176.300 0.266 0.000 1.093 164 D CA 0.250 54.334 54.000 0.141 0.000 0.837 164 D CB 0.115 40.974 40.800 0.098 0.000 0.948 164 D HN 0.617 nan 8.370 nan 0.000 0.507 165 R N 0.902 121.551 120.500 0.248 0.000 2.229 165 R HA 0.368 4.706 4.340 -0.002 0.000 0.332 165 R C -0.513 175.817 176.300 0.051 0.000 0.989 165 R CA -0.778 55.425 56.100 0.171 0.000 0.842 165 R CB 0.663 31.041 30.300 0.130 0.000 1.119 165 R HN 0.104 nan 8.270 nan 0.000 0.456 169 L N 3.418 124.746 121.223 0.175 0.000 2.325 169 L HA 0.342 4.681 4.340 -0.002 0.000 0.281 169 L C 0.012 177.043 176.870 0.269 0.000 1.004 169 L CA -0.873 54.069 54.840 0.171 0.000 0.823 169 L CB 1.365 43.503 42.059 0.131 0.000 1.236 169 L HN 0.419 nan 8.230 nan 0.000 0.415 170 H N 4.187 123.290 119.070 0.055 0.000 2.800 170 H HA 0.408 4.963 4.556 -0.002 0.000 0.291 170 H C -0.257 175.079 175.328 0.014 0.000 1.076 170 H CA -0.104 55.965 56.048 0.035 0.000 1.452 170 H CB 0.598 30.372 29.762 0.020 0.000 1.461 170 H HN 0.376 nan 8.280 nan 0.000 0.488 171 I N 2.992 123.610 120.570 0.080 0.000 2.330 171 I HA 0.084 4.253 4.170 -0.002 0.000 0.289 171 I C 0.004 176.054 176.117 -0.112 0.000 1.001 171 I CA -0.572 60.691 61.300 -0.061 0.000 1.193 171 I CB 1.220 39.136 38.000 -0.141 0.000 1.345 171 I HN 0.472 nan 8.210 nan 0.000 0.461 172 D N 7.478 127.790 120.400 -0.147 0.000 2.477 172 D HA 0.292 4.931 4.640 -0.002 0.000 0.239 172 D C -0.577 175.672 176.300 -0.085 0.000 1.102 172 D CA -0.416 53.547 54.000 -0.061 0.000 0.901 172 D CB 0.394 41.182 40.800 -0.020 0.000 1.026 172 D HN 0.036 nan 8.370 nan 0.000 0.515 173 F N 1.858 121.909 119.950 0.169 0.000 2.572 173 F HA 0.238 4.764 4.527 -0.002 0.000 0.370 173 F C 1.230 176.969 175.800 -0.102 0.000 1.103 173 F CA 0.418 58.486 58.000 0.113 0.000 1.286 173 F CB 0.592 39.772 39.000 0.300 0.000 1.105 173 F HN 0.227 nan 8.300 nan 0.000 0.583 174 Q N 0.919 120.583 119.800 -0.227 0.000 2.416 174 Q HA 0.215 4.554 4.340 -0.002 0.000 0.281 174 Q C -1.014 174.400 176.000 -0.975 0.000 1.067 174 Q CA -1.296 54.184 55.803 -0.538 0.000 0.809 174 Q CB 2.525 31.135 28.738 -0.213 0.000 1.418 174 Q HN 0.631 nan 8.270 nan 0.000 0.411 175 Q N 2.367 121.641 119.800 -0.876 0.000 2.304 175 Q HA -0.043 4.296 4.340 -0.002 0.000 0.315 175 Q C -1.801 174.052 176.000 -0.245 0.000 1.075 175 Q CA -0.508 55.043 55.803 -0.421 0.000 0.988 175 Q CB 0.610 29.297 28.738 -0.086 0.000 1.146 175 Q HN 0.223 nan 8.270 nan 0.000 0.383 176 P HA -0.230 nan 4.420 nan 0.000 0.216 176 P C 0.626 177.846 177.300 -0.133 0.000 1.153 176 P CA 2.100 65.104 63.100 -0.160 0.000 0.858 176 P CB -0.029 31.472 31.700 -0.333 0.000 0.789 177 A N -0.522 122.199 122.820 -0.165 0.000 1.940 177 A HA -0.185 4.133 4.320 -0.002 0.000 0.219 177 A C 2.251 179.807 177.584 -0.046 0.000 1.176 177 A CA 2.217 54.194 52.037 -0.099 0.000 0.631 177 A CB -1.519 17.425 19.000 -0.092 0.000 0.814 177 A HN 0.188 nan 8.150 nan 0.000 0.446 178 S N -0.291 115.385 115.700 -0.040 0.000 2.481 178 S HA 0.068 4.537 4.470 -0.002 0.000 0.231 178 S C 1.394 176.047 174.600 0.088 0.000 0.996 178 S CA 0.860 59.065 58.200 0.007 0.000 0.942 178 S CB -0.244 62.953 63.200 -0.005 0.000 0.768 178 S HN 0.512 nan 8.310 nan 0.000 0.520 179 L N 0.442 121.713 121.223 0.079 0.000 2.558 179 L HA 0.270 4.608 4.340 -0.002 0.000 0.225 179 L C 1.702 178.669 176.870 0.162 0.000 1.128 179 L CA 0.447 55.412 54.840 0.208 0.000 0.868 179 L CB -0.172 41.943 42.059 0.095 0.000 1.006 179 L HN 0.499 nan 8.230 nan 0.000 0.454 180 G N -0.059 108.768 108.800 0.045 0.000 2.192 180 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.193 180 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.193 180 G C 0.096 174.991 174.900 -0.009 0.000 0.999 180 G CA -0.581 44.512 45.100 -0.011 0.000 0.659 180 G HN 0.120 nan 8.290 nan 0.000 0.503 181 L N 1.197 122.424 121.223 0.007 0.000 2.417 181 L HA 0.340 4.679 4.340 -0.002 0.000 0.268 181 L C 0.870 177.748 176.870 0.014 0.000 1.158 181 L CA -0.700 54.156 54.840 0.028 0.000 0.819 181 L CB 0.801 42.903 42.059 0.072 0.000 1.112 181 L HN 0.244 nan 8.230 nan 0.000 0.458 182 N N 0.955 119.681 118.700 0.043 0.000 2.430 182 N HA 0.040 4.779 4.740 -0.002 0.000 0.265 182 N C 0.618 176.171 175.510 0.071 0.000 1.100 182 N CA -0.209 52.863 53.050 0.037 0.000 0.961 182 N CB 1.439 39.945 38.487 0.032 0.000 1.075 182 N HN 0.603 nan 8.380 nan 0.000 0.478 183 T N 2.846 117.419 114.554 0.031 0.000 2.665 183 T HA -0.160 4.189 4.350 -0.002 0.000 0.268 183 T C 0.904 175.666 174.700 0.103 0.000 1.035 183 T CA 1.254 63.380 62.100 0.044 0.000 1.151 183 T CB -0.074 68.799 68.868 0.008 0.000 0.862 183 T HN 0.564 nan 8.240 nan 0.000 0.438 184 D N 1.013 121.454 120.400 0.069 0.000 2.084 184 D HA -0.014 4.624 4.640 -0.002 0.000 0.194 184 D C 2.270 178.615 176.300 0.075 0.000 0.990 184 D CA 0.785 54.823 54.000 0.063 0.000 0.826 184 D CB -0.496 40.326 40.800 0.037 0.000 0.971 184 D HN 0.282 nan 8.370 nan 0.000 0.453 185 L N -0.154 121.113 121.223 0.073 0.000 2.013 185 L HA -0.250 4.089 4.340 -0.002 0.000 0.212 185 L C 2.528 179.449 176.870 0.085 0.000 1.073 185 L CA 1.260 56.138 54.840 0.063 0.000 0.753 185 L CB -0.530 41.560 42.059 0.053 0.000 0.890 185 L HN 0.103 nan 8.230 nan 0.000 0.432 186 Y N 0.728 121.029 120.300 0.001 0.000 2.070 186 Y HA -0.287 4.262 4.550 -0.002 0.000 0.280 186 Y C 2.915 178.816 175.900 0.001 0.000 1.148 186 Y CA 1.656 59.758 58.100 0.002 0.000 1.125 186 Y CB -0.131 38.333 38.460 0.006 0.000 0.975 186 Y HN -0.027 nan 8.280 nan 0.000 0.492 187 R N 0.156 120.784 120.500 0.213 0.000 2.083 187 R HA -0.216 4.123 4.340 -0.002 0.000 0.237 187 R C 2.121 178.433 176.300 0.021 0.000 1.137 187 R CA 2.076 58.243 56.100 0.112 0.000 0.951 187 R CB -0.447 29.917 30.300 0.106 0.000 0.851 187 R HN 0.531 nan 8.270 nan 0.000 0.434 188 E N 0.067 120.280 120.200 0.022 0.000 2.204 188 E HA -0.141 4.208 4.350 -0.002 0.000 0.195 188 E C 1.808 178.392 176.600 -0.027 0.000 0.990 188 E CA 1.017 57.418 56.400 0.002 0.000 0.821 188 E CB -0.018 29.689 29.700 0.012 0.000 0.750 188 E HN 0.360 nan 8.360 nan 0.000 0.477 189 A N 0.954 123.737 122.820 -0.061 0.000 2.119 189 A HA -0.091 4.228 4.320 -0.002 0.000 0.216 189 A C 0.605 178.111 177.584 -0.130 0.000 1.152 189 A CA 0.430 52.410 52.037 -0.096 0.000 0.708 189 A CB -0.096 18.822 19.000 -0.135 0.000 0.805 189 A HN 0.127 nan 8.150 nan 0.000 0.460 190 K N -0.690 119.622 120.400 -0.146 0.000 3.162 190 K HA -0.125 4.193 4.320 -0.002 0.000 0.268 190 K C -0.708 175.776 176.600 -0.194 0.000 1.062 190 K CA 0.415 56.625 56.287 -0.128 0.000 0.769 190 K CB -1.700 30.760 32.500 -0.065 0.000 1.274 190 K HN 0.393 nan 8.250 nan 0.000 0.478 191 I N 1.585 121.930 120.570 -0.375 0.000 2.618 191 I HA -0.053 4.116 4.170 -0.002 0.000 0.284 191 I C 1.709 177.642 176.117 -0.308 0.000 1.146 191 I CA 0.319 61.357 61.300 -0.437 0.000 1.425 191 I CB 0.628 38.119 38.000 -0.848 0.000 1.383 191 I HN 0.171 nan 8.210 nan 0.000 0.562 192 D N 4.311 124.527 120.400 -0.306 0.000 2.249 192 D HA 0.129 4.768 4.640 -0.002 0.000 0.205 192 D C 0.958 177.002 176.300 -0.427 0.000 0.962 192 D CA 0.700 54.547 54.000 -0.256 0.000 0.860 192 D CB 0.825 41.542 40.800 -0.137 0.000 0.955 192 D HN 0.752 nan 8.370 nan 0.000 0.505 193 G N -0.776 107.467 108.800 -0.928 0.000 2.547 193 G HA2 0.378 4.337 3.960 -0.002 0.000 0.291 193 G HA3 0.378 4.337 3.960 -0.002 0.000 0.291 193 G C -1.687 172.675 174.900 -0.897 0.000 1.471 193 G CA -0.401 44.072 45.100 -1.046 0.000 0.798 193 G HN -0.036 nan 8.290 nan 0.000 0.504 194 S N -1.037 114.676 115.700 0.021 0.000 2.557 194 S HA 0.567 5.036 4.470 -0.002 0.000 0.291 194 S C 0.057 174.995 174.600 0.564 0.000 1.116 194 S CA -0.032 58.369 58.200 0.335 0.000 0.992 194 S CB 1.545 64.941 63.200 0.327 0.000 1.028 194 S HN 1.845 nan 8.310 nan 0.000 0.484 195 V N 1.948 122.189 119.914 0.545 0.000 2.804 195 V HA 0.501 4.620 4.120 -0.002 0.000 0.360 195 V C 0.160 176.643 176.094 0.648 0.000 1.282 195 V CA -0.562 61.959 62.300 0.368 0.000 1.274 195 V CB -0.344 31.331 31.823 -0.248 0.000 1.415 195 V HN 0.616 nan 8.190 nan 0.000 0.610 196 S N 1.798 117.799 115.700 0.502 0.000 2.576 196 S HA 0.833 5.302 4.470 -0.002 0.000 0.276 196 S C 0.363 175.145 174.600 0.302 0.000 1.339 196 S CA 0.445 58.863 58.200 0.362 0.000 1.039 196 S CB 1.476 64.794 63.200 0.197 0.000 0.902 196 S HN 1.356 nan 8.310 nan 0.000 0.516 197 A N 1.898 124.807 122.820 0.149 0.000 2.599 197 A HA 0.745 5.064 4.320 -0.002 0.000 0.290 197 A C -1.065 176.451 177.584 -0.114 0.000 1.101 197 A CA -0.794 51.229 52.037 -0.024 0.000 0.674 197 A CB 0.744 19.594 19.000 -0.251 0.000 1.277 197 A HN 0.661 nan 8.150 nan 0.000 0.419 201 L N 1.983 123.217 121.223 0.020 0.000 2.367 201 L HA 0.509 4.848 4.340 -0.002 0.000 0.275 201 L C 1.866 178.673 176.870 -0.106 0.000 1.129 201 L CA -0.110 54.746 54.840 0.027 0.000 0.839 201 L CB 0.758 42.886 42.059 0.115 0.000 1.133 201 L HN 1.085 nan 8.230 nan 0.000 0.453 202 A N 2.601 125.313 122.820 -0.180 0.000 1.978 202 A HA -0.192 4.127 4.320 -0.002 0.000 0.220 202 A C 1.624 178.979 177.584 -0.382 0.000 1.170 202 A CA 1.809 53.526 52.037 -0.534 0.000 0.636 202 A CB -0.427 18.458 19.000 -0.192 0.000 0.810 202 A HN 0.917 nan 8.150 nan 0.000 0.448 203 D N -1.937 118.344 120.400 -0.198 0.000 2.340 203 D HA -0.055 4.584 4.640 -0.002 0.000 0.220 203 D C -0.163 175.810 176.300 -0.545 0.000 1.039 203 D CA 0.458 54.278 54.000 -0.299 0.000 0.866 203 D CB -0.328 40.326 40.800 -0.243 0.000 0.913 203 D HN 0.631 nan 8.370 nan 0.000 0.523 204 H N 0.492 119.510 119.070 -0.087 0.000 2.597 204 H HA 0.171 4.726 4.556 -0.002 0.000 0.225 204 H C -1.866 173.423 175.328 -0.065 0.000 1.422 204 H CA -0.972 55.046 56.048 -0.050 0.000 1.335 204 H CB 1.508 31.263 29.762 -0.012 0.000 1.783 204 H HN 0.052 nan 8.280 nan 0.000 0.513 205 P HA -0.098 nan 4.420 nan 0.000 0.225 205 P C 0.852 178.184 177.300 0.052 0.000 1.148 205 P CA 1.001 64.086 63.100 -0.025 0.000 0.779 205 P CB 0.571 32.273 31.700 0.004 0.000 0.780 206 E N -0.332 119.903 120.200 0.058 0.000 2.419 206 E HA 0.152 4.500 4.350 -0.002 0.000 0.190 206 E C -0.079 176.555 176.600 0.058 0.000 1.040 206 E CA -0.135 56.300 56.400 0.058 0.000 0.900 206 E CB 0.569 30.301 29.700 0.052 0.000 1.054 206 E HN 0.133 nan 8.360 nan 0.000 0.462 207 V N 3.116 123.066 119.914 0.059 0.000 2.325 207 V HA 0.246 4.365 4.120 -0.002 0.000 0.280 207 V C -2.461 173.652 176.094 0.031 0.000 1.016 207 V CA -2.107 60.220 62.300 0.045 0.000 0.818 207 V CB 1.564 33.407 31.823 0.033 0.000 1.019 207 V HN -0.073 nan 8.190 nan 0.000 0.434 208 P HA 0.117 nan 4.420 nan 0.000 0.271 208 P C 0.590 177.892 177.300 0.004 0.000 1.226 208 P CA 0.194 63.295 63.100 0.002 0.000 0.765 208 P CB 1.012 32.704 31.700 -0.013 0.000 0.835 209 V N 0.330 120.235 119.914 -0.014 0.000 3.477 209 V HA 0.358 4.477 4.120 -0.002 0.000 0.297 209 V C 0.337 176.421 176.094 -0.016 0.000 1.433 209 V CA 0.035 62.321 62.300 -0.025 0.000 1.052 209 V CB 0.122 31.900 31.823 -0.075 0.000 0.895 209 V HN 0.488 nan 8.190 nan 0.000 0.438 210 S N 0.375 116.066 115.700 -0.014 0.000 2.543 210 S HA 0.756 5.224 4.470 -0.002 0.000 0.271 210 S C -1.353 173.235 174.600 -0.020 0.000 1.148 210 S CA -0.461 57.749 58.200 0.017 0.000 0.914 210 S CB 2.182 65.394 63.200 0.020 0.000 1.096 210 S HN 0.530 nan 8.310 nan 0.000 0.471 214 H N 5.376 124.540 119.070 0.157 0.000 2.906 214 H HA 0.633 5.187 4.556 -0.002 0.000 0.324 214 H C -1.159 174.312 175.328 0.239 0.000 0.973 214 H CA -0.394 55.764 56.048 0.182 0.000 1.321 214 H CB 2.178 32.105 29.762 0.275 0.000 1.535 214 H HN 0.438 nan 8.280 nan 0.000 0.518 215 L N 4.883 126.270 121.223 0.272 0.000 2.356 215 L HA 0.406 4.745 4.340 -0.002 0.000 0.277 215 L C -0.565 176.388 176.870 0.138 0.000 0.996 215 L CA -1.083 53.852 54.840 0.159 0.000 0.822 215 L CB 1.074 43.184 42.059 0.084 0.000 1.256 215 L HN 0.329 nan 8.230 nan 0.000 0.413 216 F N 0.941 120.867 119.950 -0.039 0.000 2.508 216 F HA 0.828 5.353 4.527 -0.003 0.000 0.325 216 F C -0.434 175.298 175.800 -0.112 0.000 1.090 216 F CA -1.205 56.691 58.000 -0.174 0.000 0.945 216 F CB 1.417 40.142 39.000 -0.459 0.000 1.156 216 F HN 0.329 nan 8.300 nan 0.000 0.463 217 K N 2.314 122.734 120.400 0.033 0.000 2.553 217 K HA 0.302 4.620 4.320 -0.002 0.000 0.250 217 K C -1.232 175.406 176.600 0.064 0.000 0.953 217 K CA -0.485 55.802 56.287 0.001 0.000 0.800 217 K CB 1.858 34.349 32.500 -0.016 0.000 1.243 217 K HN 0.891 nan 8.250 nan 0.000 0.435 218 E N 1.884 122.106 120.200 0.037 0.000 2.390 218 E HA 0.223 4.571 4.350 -0.002 0.000 0.261 218 E C -0.105 176.542 176.600 0.078 0.000 1.076 218 E CA -0.556 55.867 56.400 0.037 0.000 0.905 218 E CB 1.324 31.031 29.700 0.010 0.000 0.984 218 E HN 0.431 nan 8.360 nan 0.000 0.427 219 V N -0.901 119.072 119.914 0.098 0.000 3.167 219 V HA 0.322 4.440 4.120 -0.002 0.000 0.310 219 V C -2.351 173.795 176.094 0.086 0.000 1.207 219 V CA -1.758 60.614 62.300 0.120 0.000 1.059 219 V CB 1.166 33.118 31.823 0.217 0.000 1.079 219 V HN 0.414 nan 8.190 nan 0.000 0.446 220 P HA -0.026 nan 4.420 nan 0.000 0.218 220 P C 0.605 177.944 177.300 0.066 0.000 1.148 220 P CA 1.398 64.532 63.100 0.055 0.000 0.822 220 P CB 0.138 31.866 31.700 0.048 0.000 0.784 221 D N -1.407 119.062 120.400 0.116 0.000 2.350 221 D HA 0.242 4.881 4.640 -0.002 0.000 0.213 221 D C 1.220 177.607 176.300 0.145 0.000 1.031 221 D CA 0.728 54.821 54.000 0.155 0.000 0.861 221 D CB 0.512 41.445 40.800 0.221 0.000 0.926 221 D HN 0.168 nan 8.370 nan 0.000 0.520 225 L N 3.842 125.182 121.223 0.195 0.000 2.342 225 L HA 0.581 4.920 4.340 -0.002 0.000 0.276 225 L C -0.989 175.967 176.870 0.144 0.000 0.997 225 L CA -0.194 54.669 54.840 0.038 0.000 0.838 225 L CB 1.317 43.269 42.059 -0.178 0.000 1.224 225 L HN 0.762 nan 8.230 nan 0.000 0.416 226 T N 2.846 117.489 114.554 0.148 0.000 2.767 226 T HA 0.455 4.804 4.350 -0.002 0.000 0.288 226 T C -0.124 174.652 174.700 0.127 0.000 0.963 226 T CA -0.195 61.995 62.100 0.150 0.000 1.019 226 T CB 1.216 70.184 68.868 0.166 0.000 0.923 226 T HN 0.603 nan 8.240 nan 0.000 0.468 227 S N 3.197 118.954 115.700 0.095 0.000 2.536 227 S HA 0.672 5.141 4.470 -0.002 0.000 0.287 227 S C -0.696 173.814 174.600 -0.150 0.000 1.101 227 S CA -1.080 57.098 58.200 -0.037 0.000 0.950 227 S CB 1.352 64.639 63.200 0.146 0.000 1.056 227 S HN 0.400 nan 8.310 nan 0.000 0.481 228 R N 1.745 121.999 120.500 -0.410 0.000 2.532 228 R HA 0.436 4.774 4.340 -0.002 0.000 0.297 228 R C -1.886 173.940 176.300 -0.790 0.000 0.984 228 R CA -0.510 55.236 56.100 -0.591 0.000 0.884 228 R CB 1.213 31.157 30.300 -0.594 0.000 1.182 228 R HN 0.640 nan 8.270 nan 0.000 0.442 229 Y N 1.556 121.424 120.300 -0.720 0.000 2.364 229 Y HA 0.490 5.039 4.550 -0.002 0.000 0.340 229 Y C -0.055 175.504 175.900 -0.568 0.000 0.975 229 Y CA -0.541 57.286 58.100 -0.455 0.000 1.089 229 Y CB 1.901 40.195 38.460 -0.277 0.000 1.192 229 Y HN 0.316 nan 8.280 nan 0.000 0.454 230 W N 3.514 124.858 121.300 0.073 0.000 2.619 230 W HA 0.647 5.306 4.660 -0.002 0.000 0.327 230 W C -1.614 174.878 176.519 -0.045 0.000 1.027 230 W CA -0.949 56.433 57.345 0.062 0.000 1.233 230 W CB 2.146 31.648 29.460 0.070 0.000 1.370 230 W HN 0.141 nan 8.180 nan 0.000 0.453 231 V N 3.308 123.271 119.914 0.081 0.000 2.447 231 V HA 0.851 4.970 4.120 -0.002 0.000 0.292 231 V C 0.290 176.376 176.094 -0.014 0.000 1.021 231 V CA -0.215 62.049 62.300 -0.060 0.000 0.850 231 V CB 0.957 32.588 31.823 -0.321 0.000 1.005 231 V HN 0.868 nan 8.190 nan 0.000 0.426 232 G N 3.749 112.554 108.800 0.009 0.000 2.439 232 G HA2 0.606 4.565 3.960 -0.002 0.000 0.186 232 G HA3 0.606 4.565 3.960 -0.002 0.000 0.186 232 G C -1.030 173.907 174.900 0.062 0.000 1.260 232 G CA 0.248 45.364 45.100 0.027 0.000 1.020 232 G HN 1.288 nan 8.290 nan 0.000 0.470 233 A N -0.358 122.518 122.820 0.093 0.000 2.374 233 A HA 0.898 5.217 4.320 -0.002 0.000 0.317 233 A C -0.795 176.889 177.584 0.168 0.000 1.094 233 A CA -0.237 51.859 52.037 0.098 0.000 0.765 233 A CB 1.642 20.677 19.000 0.059 0.000 1.268 233 A HN 1.599 nan 8.150 nan 0.000 0.438 234 H N 1.662 120.746 119.070 0.022 0.000 3.121 234 H HA 0.238 4.793 4.556 -0.002 0.000 0.337 234 H C -2.414 172.904 175.328 -0.015 0.000 1.198 234 H CA -0.774 55.277 56.048 0.004 0.000 1.274 234 H CB 2.196 31.956 29.762 -0.003 0.000 1.954 234 H HN 0.426 nan 8.280 nan 0.000 0.531 235 P HA -0.125 nan 4.420 nan 0.000 0.218 235 P C 0.539 177.845 177.300 0.011 0.000 1.148 235 P CA 1.092 64.111 63.100 -0.134 0.000 0.822 235 P CB 0.157 31.722 31.700 -0.226 0.000 0.784 239 R N -0.253 120.076 120.500 -0.284 0.000 2.241 239 R HA 0.041 4.380 4.340 -0.002 0.000 0.224 239 R C -0.432 175.621 176.300 -0.411 0.000 1.101 239 R CA 1.003 56.863 56.100 -0.400 0.000 0.995 239 R CB -0.521 29.438 30.300 -0.569 0.000 0.870 239 R HN 0.310 nan 8.270 nan 0.000 0.463 240 F N 3.133 123.065 119.950 -0.031 0.000 2.410 240 F HA 0.387 4.912 4.527 -0.002 0.000 0.349 240 F C -1.843 173.949 175.800 -0.013 0.000 1.117 240 F CA -3.655 54.331 58.000 -0.023 0.000 1.104 240 F CB 0.904 39.889 39.000 -0.026 0.000 1.122 240 F HN -0.120 nan 8.300 nan 0.000 0.483 241 P HA 0.083 nan 4.420 nan 0.000 0.260 241 P C 0.809 178.162 177.300 0.089 0.000 1.185 241 P CA 0.929 64.085 63.100 0.094 0.000 0.763 241 P CB 0.632 32.379 31.700 0.078 0.000 0.776 242 G N 3.430 112.268 108.800 0.064 0.000 2.199 242 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.254 242 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.254 242 G C 1.118 176.052 174.900 0.058 0.000 0.982 242 G CA 0.449 45.581 45.100 0.054 0.000 0.632 242 G HN 0.697 nan 8.290 nan 0.000 0.529 243 A N 0.971 123.841 122.820 0.083 0.000 2.019 243 A HA 0.091 4.409 4.320 -0.002 0.000 0.219 243 A C 2.151 179.769 177.584 0.056 0.000 1.164 243 A CA 2.219 54.309 52.037 0.089 0.000 0.644 243 A CB -0.355 18.742 19.000 0.161 0.000 0.805 243 A HN 0.988 nan 8.150 nan 0.000 0.449 244 E N 1.119 121.342 120.200 0.039 0.000 2.265 244 E HA -0.221 4.128 4.350 -0.002 0.000 0.196 244 E C 1.193 177.803 176.600 0.017 0.000 0.996 244 E CA 1.525 57.937 56.400 0.021 0.000 0.832 244 E CB -0.411 29.294 29.700 0.009 0.000 0.756 244 E HN 0.646 nan 8.360 nan 0.000 0.491 245 K N 0.433 120.844 120.400 0.019 0.000 2.487 245 K HA 0.198 4.517 4.320 -0.002 0.000 0.192 245 K C 1.956 178.555 176.600 -0.001 0.000 1.027 245 K CA 0.483 56.775 56.287 0.009 0.000 1.054 245 K CB 0.156 32.662 32.500 0.011 0.000 0.824 245 K HN 0.199 nan 8.250 nan 0.000 0.510 246 A N 1.730 124.555 122.820 0.009 0.000 1.898 246 A HA -0.103 4.215 4.320 -0.002 0.000 0.216 246 A C 2.396 179.984 177.584 0.006 0.000 1.181 246 A CA 1.680 53.717 52.037 0.001 0.000 0.620 246 A CB -0.578 18.431 19.000 0.015 0.000 0.819 246 A HN 0.305 nan 8.150 nan 0.000 0.442 247 A N -0.329 122.501 122.820 0.017 0.000 1.859 247 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 247 A C 2.483 180.081 177.584 0.023 0.000 1.198 247 A CA 2.424 54.476 52.037 0.024 0.000 0.629 247 A CB -1.177 17.834 19.000 0.017 0.000 0.830 247 A HN 0.459 nan 8.150 nan 0.000 0.446 248 S N -0.728 114.978 115.700 0.010 0.000 2.359 248 S HA -0.157 4.312 4.470 -0.002 0.000 0.224 248 S C 1.895 176.493 174.600 -0.004 0.000 1.035 248 S CA 1.500 59.703 58.200 0.005 0.000 1.018 248 S CB -0.499 62.701 63.200 -0.001 0.000 0.876 248 S HN 0.506 nan 8.310 nan 0.000 0.448 249 L N 1.854 123.058 121.223 -0.031 0.000 2.042 249 L HA -0.047 4.292 4.340 -0.002 0.000 0.210 249 L C 1.927 178.798 176.870 0.003 0.000 1.076 249 L CA 1.634 56.422 54.840 -0.085 0.000 0.749 249 L CB -0.673 41.293 42.059 -0.155 0.000 0.893 249 L HN 0.288 nan 8.230 nan 0.000 0.432 250 L N -0.751 120.505 121.223 0.055 0.000 2.017 250 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 250 L C 2.614 179.595 176.870 0.186 0.000 1.073 250 L CA 1.532 56.482 54.840 0.182 0.000 0.745 250 L CB -0.684 41.452 42.059 0.128 0.000 0.894 250 L HN 0.205 nan 8.230 nan 0.000 0.432 251 K N 0.039 120.499 120.400 0.099 0.000 2.113 251 K HA -0.213 4.105 4.320 -0.002 0.000 0.208 251 K C 1.943 178.573 176.600 0.051 0.000 1.047 251 K CA 1.623 57.952 56.287 0.070 0.000 0.928 251 K CB -0.037 32.490 32.500 0.045 0.000 0.716 251 K HN 0.415 nan 8.250 nan 0.000 0.446 252 E N -0.197 120.028 120.200 0.042 0.000 2.318 252 E HA 0.010 4.359 4.350 -0.002 0.000 0.193 252 E C 0.640 177.257 176.600 0.029 0.000 0.998 252 E CA 0.108 56.523 56.400 0.025 0.000 0.859 252 E CB 0.228 29.934 29.700 0.009 0.000 0.812 252 E HN 0.306 nan 8.360 nan 0.000 0.492 253 N N -0.460 118.276 118.700 0.060 0.000 2.531 253 N HA 0.099 4.838 4.740 -0.002 0.000 0.301 253 N C 1.008 176.447 175.510 -0.120 0.000 1.310 253 N CA -0.054 53.014 53.050 0.030 0.000 0.949 253 N CB 0.392 38.989 38.487 0.184 0.000 1.111 253 N HN -0.004 nan 8.380 nan 0.000 0.565 254 G N -0.120 108.398 108.800 -0.470 0.000 2.776 254 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.209 254 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.209 254 G C -0.194 174.409 174.900 -0.496 0.000 1.145 254 G CA 0.176 44.945 45.100 -0.552 0.000 0.791 254 G HN 0.320 nan 8.290 nan 0.000 0.530 255 F N 1.720 121.694 119.950 0.041 0.000 2.384 255 F HA 0.510 5.035 4.527 -0.002 0.000 0.359 255 F C 1.168 176.995 175.800 0.045 0.000 1.143 255 F CA -0.955 57.074 58.000 0.048 0.000 1.216 255 F CB 0.841 39.871 39.000 0.051 0.000 1.512 255 F HN 0.031 nan 8.300 nan 0.000 0.573 256 G N 1.223 110.114 108.800 0.152 0.000 2.537 256 G HA2 0.244 4.202 3.960 -0.002 0.000 0.297 256 G HA3 0.244 4.202 3.960 -0.002 0.000 0.297 256 G C 0.577 175.557 174.900 0.133 0.000 1.310 256 G CA -0.407 44.764 45.100 0.119 0.000 1.027 256 G HN 0.451 nan 8.290 nan 0.000 0.505 257 E N -0.300 119.963 120.200 0.105 0.000 2.070 257 E HA -0.173 4.176 4.350 -0.002 0.000 0.197 257 E C 2.740 179.407 176.600 0.113 0.000 1.004 257 E CA 2.046 58.509 56.400 0.105 0.000 0.805 257 E CB -0.268 29.482 29.700 0.083 0.000 0.744 257 E HN 0.458 nan 8.360 nan 0.000 0.451 258 A N 0.698 123.576 122.820 0.096 0.000 1.902 258 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 258 A C 1.979 179.631 177.584 0.114 0.000 1.181 258 A CA 1.740 53.832 52.037 0.093 0.000 0.623 258 A CB -0.470 18.571 19.000 0.068 0.000 0.818 258 A HN 0.133 nan 8.150 nan 0.000 0.443 259 E N 0.100 120.375 120.200 0.125 0.000 2.106 259 E HA -0.076 4.273 4.350 -0.002 0.000 0.192 259 E C 1.867 178.602 176.600 0.225 0.000 0.984 259 E CA 0.936 57.433 56.400 0.162 0.000 0.806 259 E CB -0.312 29.474 29.700 0.144 0.000 0.750 259 E HN 0.632 nan 8.360 nan 0.000 0.458 260 L N 0.319 121.674 121.223 0.219 0.000 2.156 260 L HA -0.090 4.248 4.340 -0.002 0.000 0.208 260 L C 2.500 179.475 176.870 0.175 0.000 1.095 260 L CA 1.052 56.010 54.840 0.197 0.000 0.770 260 L CB -0.204 41.954 42.059 0.165 0.000 0.914 260 L HN 0.158 nan 8.230 nan 0.000 0.439 261 E N -0.213 120.090 120.200 0.171 0.000 2.072 261 E HA -0.189 4.160 4.350 -0.002 0.000 0.191 261 E C 1.981 178.692 176.600 0.186 0.000 0.985 261 E CA 1.618 58.134 56.400 0.194 0.000 0.801 261 E CB 0.148 29.955 29.700 0.178 0.000 0.750 261 E HN 0.332 nan 8.360 nan 0.000 0.452 262 T N 1.456 116.105 114.554 0.157 0.000 2.684 262 T HA -0.188 4.161 4.350 -0.002 0.000 0.267 262 T C 1.761 176.555 174.700 0.156 0.000 1.036 262 T CA 1.228 63.416 62.100 0.146 0.000 1.148 262 T CB -0.302 68.646 68.868 0.134 0.000 0.863 262 T HN 0.114 nan 8.240 nan 0.000 0.436 263 L N 1.156 122.494 121.223 0.191 0.000 2.127 263 L HA 0.006 4.345 4.340 -0.002 0.000 0.211 263 L C 2.556 179.573 176.870 0.245 0.000 1.089 263 L CA 1.710 56.701 54.840 0.252 0.000 0.757 263 L CB -0.865 41.365 42.059 0.285 0.000 0.899 263 L HN 0.238 nan 8.230 nan 0.000 0.434 264 A N -1.428 121.488 122.820 0.159 0.000 1.902 264 A HA -0.290 4.029 4.320 -0.002 0.000 0.217 264 A C 2.271 179.873 177.584 0.031 0.000 1.181 264 A CA 1.831 53.947 52.037 0.132 0.000 0.623 264 A CB -1.108 18.039 19.000 0.244 0.000 0.818 264 A HN 0.608 nan 8.150 nan 0.000 0.443 265 Y N 0.894 120.989 120.300 -0.342 0.000 2.200 265 Y HA -0.128 4.420 4.550 -0.002 0.000 0.290 265 Y C 2.216 177.963 175.900 -0.255 0.000 1.137 265 Y CA 1.909 59.585 58.100 -0.707 0.000 1.163 265 Y CB -0.126 37.789 38.460 -0.908 0.000 0.988 265 Y HN 0.341 nan 8.280 nan 0.000 0.518 266 E N -0.410 119.635 120.200 -0.258 0.000 2.150 266 E HA -0.184 4.164 4.350 -0.002 0.000 0.193 266 E C 2.144 178.616 176.600 -0.215 0.000 0.985 266 E CA 1.064 57.292 56.400 -0.286 0.000 0.814 266 E CB -0.708 28.940 29.700 -0.087 0.000 0.752 266 E HN 0.509 nan 8.360 nan 0.000 0.466 267 F N 1.470 121.286 119.950 -0.223 0.000 2.134 267 F HA -0.164 4.361 4.527 -0.003 0.000 0.299 267 F C 2.506 178.131 175.800 -0.292 0.000 1.097 267 F CA 1.208 59.045 58.000 -0.272 0.000 1.264 267 F CB -0.473 38.331 39.000 -0.327 0.000 1.001 267 F HN -0.004 nan 8.300 nan 0.000 0.479 268 A N -0.285 122.486 122.820 -0.081 0.000 1.883 268 A HA -0.168 4.150 4.320 -0.002 0.000 0.217 268 A C 2.352 179.863 177.584 -0.122 0.000 1.186 268 A CA 2.076 54.071 52.037 -0.070 0.000 0.624 268 A CB -1.282 17.735 19.000 0.028 0.000 0.822 268 A HN 0.174 nan 8.150 nan 0.000 0.444 269 V N -0.600 119.136 119.914 -0.298 0.000 2.295 269 V HA -0.309 3.809 4.120 -0.002 0.000 0.246 269 V C 2.435 178.358 176.094 -0.285 0.000 1.049 269 V CA 2.558 64.644 62.300 -0.356 0.000 1.024 269 V CB -1.035 30.478 31.823 -0.517 0.000 0.648 269 V HN 0.854 nan 8.190 nan 0.000 0.447 270 H N 0.154 119.071 119.070 -0.255 0.000 2.290 270 H HA -0.131 4.424 4.556 -0.002 0.000 0.298 270 H C 1.451 176.712 175.328 -0.112 0.000 1.087 270 H CA 1.696 57.688 56.048 -0.094 0.000 1.291 270 H CB -0.106 29.542 29.762 -0.189 0.000 1.369 270 H HN 0.636 nan 8.280 nan 0.000 0.492 274 E N 0.925 120.712 120.200 -0.687 0.000 2.106 274 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 274 E C 1.510 178.073 176.600 -0.063 0.000 0.984 274 E CA 1.663 57.736 56.400 -0.546 0.000 0.806 274 E CB -0.374 28.864 29.700 -0.770 0.000 0.750 274 E HN 0.599 nan 8.360 nan 0.000 0.458 275 F N 1.890 121.927 119.950 0.145 0.000 2.187 275 F HA 0.032 4.558 4.527 -0.002 0.000 0.295 275 F C 2.223 177.907 175.800 -0.193 0.000 1.091 275 F CA 0.828 58.950 58.000 0.203 0.000 1.308 275 F CB -0.381 38.836 39.000 0.362 0.000 1.030 275 F HN 0.011 nan 8.300 nan 0.000 0.487 276 N N -0.686 118.003 118.700 -0.019 0.000 2.166 276 N HA -0.227 4.512 4.740 -0.002 0.000 0.186 276 N C 1.806 177.218 175.510 -0.164 0.000 1.019 276 N CA 1.372 54.317 53.050 -0.176 0.000 0.856 276 N CB -0.534 37.904 38.487 -0.080 0.000 0.993 276 N HN 0.322 nan 8.380 nan 0.000 0.426 277 H N 1.186 120.142 119.070 -0.189 0.000 2.321 277 H HA -0.028 4.527 4.556 -0.002 0.000 0.300 277 H C 2.053 177.239 175.328 -0.238 0.000 1.087 277 H CA 1.079 57.051 56.048 -0.126 0.000 1.319 277 H CB -0.469 29.232 29.762 -0.102 0.000 1.379 277 H HN 0.050 nan 8.280 nan 0.000 0.501 278 L N 0.499 121.500 121.223 -0.371 0.000 2.043 278 L HA -0.143 4.196 4.340 -0.002 0.000 0.212 278 L C 2.425 178.730 176.870 -0.942 0.000 1.075 278 L CA 2.096 56.362 54.840 -0.956 0.000 0.752 278 L CB -1.266 40.383 42.059 -0.684 0.000 0.891 278 L HN 0.374 nan 8.230 nan 0.000 0.432 279 A N -1.161 121.265 122.820 -0.657 0.000 2.024 279 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 279 A C 2.458 179.768 177.584 -0.457 0.000 1.164 279 A CA 1.863 53.518 52.037 -0.637 0.000 0.643 279 A CB -1.023 17.364 19.000 -1.021 0.000 0.806 279 A HN 0.688 nan 8.150 nan 0.000 0.451 280 S N -0.809 114.641 115.700 -0.417 0.000 2.453 280 S HA -0.005 4.464 4.470 -0.002 0.000 0.231 280 S C 1.270 175.814 174.600 -0.094 0.000 1.005 280 S CA 1.188 59.266 58.200 -0.203 0.000 0.949 280 S CB -0.526 62.620 63.200 -0.090 0.000 0.774 280 S HN 1.026 nan 8.310 nan 0.000 0.510 281 F N -1.327 118.499 119.950 -0.207 0.000 2.876 281 F HA 0.521 5.046 4.527 -0.002 0.000 0.344 281 F C 1.228 176.928 175.800 -0.168 0.000 1.029 281 F CA -0.731 57.201 58.000 -0.114 0.000 1.154 281 F CB -0.363 38.607 39.000 -0.049 0.000 1.040 281 F HN 0.121 nan 8.300 nan 0.000 0.576 282 L N 2.959 123.818 121.223 -0.608 0.000 2.013 282 L HA 0.035 4.374 4.340 -0.002 0.000 0.212 282 L C -0.847 175.958 176.870 -0.107 0.000 1.073 282 L CA 2.424 57.031 54.840 -0.388 0.000 0.753 282 L CB -1.858 39.945 42.059 -0.427 0.000 0.890 282 L HN -0.041 nan 8.230 nan 0.000 0.432 283 P HA -0.106 nan 4.420 nan 0.000 0.215 283 P C 1.003 178.325 177.300 0.037 0.000 1.153 283 P CA 1.568 64.652 63.100 -0.027 0.000 0.853 283 P CB -0.058 31.613 31.700 -0.048 0.000 0.788 284 D N -0.905 119.535 120.400 0.067 0.000 2.097 284 D HA -0.130 4.508 4.640 -0.002 0.000 0.195 284 D C 1.868 178.219 176.300 0.085 0.000 0.989 284 D CA 0.854 54.949 54.000 0.158 0.000 0.827 284 D CB -1.017 39.990 40.800 0.345 0.000 0.966 284 D HN 0.014 nan 8.370 nan 0.000 0.456 285 L N -0.074 121.038 121.223 -0.185 0.000 2.042 285 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 285 L C 2.220 178.980 176.870 -0.183 0.000 1.076 285 L CA 1.624 56.200 54.840 -0.439 0.000 0.749 285 L CB -0.855 40.965 42.059 -0.397 0.000 0.893 285 L HN 0.076 nan 8.230 nan 0.000 0.432 286 Y N 0.311 120.408 120.300 -0.340 0.000 2.145 286 Y HA -0.242 4.307 4.550 -0.002 0.000 0.286 286 Y C 2.696 178.324 175.900 -0.453 0.000 1.145 286 Y CA 1.868 59.579 58.100 -0.649 0.000 1.148 286 Y CB -0.201 37.960 38.460 -0.499 0.000 0.981 286 Y HN 0.136 nan 8.280 nan 0.000 0.507 287 R N -0.052 120.335 120.500 -0.189 0.000 2.139 287 R HA -0.218 4.120 4.340 -0.002 0.000 0.243 287 R C 2.277 178.436 176.300 -0.235 0.000 1.145 287 R CA 1.934 57.922 56.100 -0.187 0.000 0.976 287 R CB -0.244 30.040 30.300 -0.028 0.000 0.866 287 R HN 0.523 nan 8.270 nan 0.000 0.449 288 E N -0.918 119.195 120.200 -0.144 0.000 2.166 288 E HA -0.029 4.320 4.350 -0.002 0.000 0.192 288 E C 0.798 177.170 176.600 -0.379 0.000 0.967 288 E CA 0.547 56.849 56.400 -0.163 0.000 0.840 288 E CB 0.303 30.061 29.700 0.096 0.000 0.795 288 E HN 0.238 nan 8.360 nan 0.000 0.470 289 F N -0.111 119.635 119.950 -0.340 0.000 2.706 289 F HA 0.340 4.866 4.527 -0.002 0.000 0.308 289 F C 1.149 176.623 175.800 -0.543 0.000 1.095 289 F CA -0.184 57.643 58.000 -0.288 0.000 1.244 289 F CB 0.980 39.866 39.000 -0.190 0.000 1.063 289 F HN -0.028 nan 8.300 nan 0.000 0.582 290 G N 0.384 108.593 108.800 -0.986 0.000 2.616 290 G HA2 0.470 4.429 3.960 -0.002 0.000 0.268 290 G HA3 0.470 4.429 3.960 -0.002 0.000 0.268 290 G C -0.173 174.223 174.900 -0.841 0.000 1.213 290 G CA 0.246 44.355 45.100 -1.650 0.000 0.926 290 G HN 0.115 nan 8.290 nan 0.000 0.523 291 T N 0.000 114.187 114.554 -0.611 0.000 3.816 291 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 291 T CA 0.000 61.984 62.100 -0.193 0.000 1.349 291 T CB 0.000 68.900 68.868 0.053 0.000 0.612 291 T HN 0.000 nan 8.240 nan 0.000 0.658