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 3ozh_1_A DATA FIRST_RESID 36 DATA SEQUENCE SNALLTSQIV DQYAEHIFYN SGAVGXALVV IDNNQVVNRS FGETQPGNNI DATA SEQUENCE RPRPDSLIRI ASITKLXTSE IXVKLADDGI VKLTDPLKKY APKGVNVPSY DATA SEQUENCE SAKQPIRLLH LASHTSGLPR EQPGGPQKRP VFTWPTKDNR WQWLKLAKVT DATA SEQUENCE VPPGVKAAYS NLAYDLLADA LSRAAGKPYA HLLRDKITAP LGXKNTTLTP DATA SEQUENCE TAEQcKRLXI GVGSSRcGNT VAAAGSGGIY STPEDXQHWX QQFLASDNSA DATA SEQUENCE PKRSAKREQA LYFQRGDLVS LKGXDVAGQA DALGLGWVYX APKADLPGIX DATA SEQUENCE QKTGGGGGFI TYXAXVPEKN IGVFVVVTRS QLTKFSNXSD GVNQLVAELV DATA SEQUENCE K 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.618 174.600 0.030 0.000 1.055 36 S CA 0.000 58.220 58.200 0.033 0.000 1.107 36 S CB 0.000 63.225 63.200 0.041 0.000 0.593 37 N N 0.515 119.234 118.700 0.030 0.000 2.497 37 N HA 0.308 5.008 4.740 -0.067 0.000 0.268 37 N C 1.455 176.983 175.510 0.029 0.000 1.171 37 N CA 0.516 53.583 53.050 0.027 0.000 0.948 37 N CB 1.549 40.051 38.487 0.025 0.000 1.069 37 N HN 0.895 nan 8.380 nan 0.000 0.460 38 A N 4.806 127.642 122.820 0.026 0.000 2.084 38 A HA -0.141 4.139 4.320 -0.067 0.000 0.221 38 A C 2.210 179.810 177.584 0.027 0.000 1.161 38 A CA 1.031 53.084 52.037 0.027 0.000 0.653 38 A CB -0.407 18.607 19.000 0.022 0.000 0.802 38 A HN 0.803 nan 8.150 nan 0.000 0.457 39 L N -1.322 119.916 121.223 0.025 0.000 2.191 39 L HA -0.126 4.174 4.340 -0.067 0.000 0.212 39 L C 1.825 178.714 176.870 0.031 0.000 1.103 39 L CA 0.957 55.813 54.840 0.025 0.000 0.769 39 L CB -0.219 41.853 42.059 0.023 0.000 0.908 39 L HN 0.410 nan 8.230 nan 0.000 0.438 40 L N -2.778 118.467 121.223 0.036 0.000 2.817 40 L HA 0.095 4.395 4.340 -0.067 0.000 0.248 40 L C 2.134 179.036 176.870 0.054 0.000 1.133 40 L CA -0.087 54.780 54.840 0.045 0.000 0.935 40 L CB -0.146 41.941 42.059 0.047 0.000 1.266 40 L HN 0.023 nan 8.230 nan 0.000 0.535 41 T N -0.163 114.421 114.554 0.051 0.000 2.665 41 T HA -0.214 4.096 4.350 -0.067 0.000 0.268 41 T C 2.142 176.883 174.700 0.068 0.000 1.035 41 T CA 2.152 64.286 62.100 0.058 0.000 1.151 41 T CB -0.113 68.785 68.868 0.050 0.000 0.862 41 T HN 0.192 nan 8.240 nan 0.000 0.438 42 S N 0.860 116.595 115.700 0.059 0.000 2.356 42 S HA -0.145 4.285 4.470 -0.067 0.000 0.223 42 S C 2.325 176.969 174.600 0.074 0.000 1.032 42 S CA 1.187 59.424 58.200 0.061 0.000 1.005 42 S CB -0.340 62.887 63.200 0.045 0.000 0.867 42 S HN 0.446 nan 8.310 nan 0.000 0.449 43 Q N 0.896 120.736 119.800 0.067 0.000 2.084 43 Q HA 0.051 4.351 4.340 -0.067 0.000 0.202 43 Q C 2.024 178.083 176.000 0.099 0.000 0.978 43 Q CA 1.215 57.061 55.803 0.071 0.000 0.844 43 Q CB -0.389 28.383 28.738 0.056 0.000 0.898 43 Q HN 0.538 nan 8.270 nan 0.000 0.426 44 I N -0.659 119.979 120.570 0.114 0.000 2.179 44 I HA -0.262 3.867 4.170 -0.067 0.000 0.242 44 I C 1.947 178.209 176.117 0.240 0.000 1.088 44 I CA 0.818 62.221 61.300 0.172 0.000 1.357 44 I CB -0.364 37.726 38.000 0.149 0.000 1.051 44 I HN 0.033 nan 8.210 nan 0.000 0.409 45 V N 0.832 120.856 119.914 0.183 0.000 2.324 45 V HA -0.328 3.752 4.120 -0.067 0.000 0.250 45 V C 1.962 178.188 176.094 0.220 0.000 1.060 45 V CA 2.063 64.483 62.300 0.200 0.000 1.042 45 V CB -0.723 31.184 31.823 0.141 0.000 0.650 45 V HN 0.422 nan 8.190 nan 0.000 0.450 46 D N -0.478 120.020 120.400 0.163 0.000 2.263 46 D HA -0.154 4.445 4.640 -0.067 0.000 0.208 46 D C 2.291 178.655 176.300 0.106 0.000 0.971 46 D CA 0.855 54.937 54.000 0.136 0.000 0.867 46 D CB -0.212 40.646 40.800 0.096 0.000 0.929 46 D HN 0.558 nan 8.370 nan 0.000 0.492 47 Q N -1.171 118.693 119.800 0.107 0.000 2.364 47 Q HA -0.115 4.185 4.340 -0.067 0.000 0.207 47 Q C 0.965 176.877 176.000 -0.146 0.000 0.970 47 Q CA 0.929 56.710 55.803 -0.036 0.000 0.888 47 Q CB 0.129 28.798 28.738 -0.115 0.000 0.951 47 Q HN 0.463 nan 8.270 nan 0.000 0.469 48 Y N -2.107 118.286 120.300 0.155 0.000 2.585 48 Y HA 0.284 4.795 4.550 -0.066 0.000 0.272 48 Y C 2.030 177.993 175.900 0.106 0.000 1.119 48 Y CA 0.155 58.355 58.100 0.166 0.000 1.255 48 Y CB 0.029 38.556 38.460 0.113 0.000 1.284 48 Y HN 0.027 nan 8.280 nan 0.000 0.499 49 A N 1.260 124.215 122.820 0.225 0.000 1.865 49 A HA -0.274 4.005 4.320 -0.067 0.000 0.217 49 A C 2.037 179.493 177.584 -0.214 0.000 1.191 49 A CA 2.266 54.391 52.037 0.146 0.000 0.623 49 A CB -0.802 18.417 19.000 0.366 0.000 0.826 49 A HN 0.603 nan 8.150 nan 0.000 0.444 50 E N -0.852 119.176 120.200 -0.287 0.000 2.204 50 E HA -0.251 4.058 4.350 -0.067 0.000 0.195 50 E C 1.606 178.083 176.600 -0.205 0.000 0.990 50 E CA 1.498 57.592 56.400 -0.510 0.000 0.821 50 E CB -0.595 28.982 29.700 -0.206 0.000 0.750 50 E HN 0.813 nan 8.360 nan 0.000 0.477 51 H N 0.543 119.616 119.070 0.006 0.000 2.357 51 H HA 0.029 4.544 4.556 -0.068 0.000 0.301 51 H C 2.082 177.415 175.328 0.008 0.000 1.082 51 H CA 1.645 57.718 56.048 0.042 0.000 1.342 51 H CB 0.033 29.802 29.762 0.012 0.000 1.389 51 H HN 0.133 nan 8.280 nan 0.000 0.511 52 I N -0.017 120.616 120.570 0.104 0.000 2.226 52 I HA -0.284 3.846 4.170 -0.067 0.000 0.245 52 I C 2.112 178.193 176.117 -0.059 0.000 1.100 52 I CA 1.093 62.408 61.300 0.026 0.000 1.374 52 I CB -0.226 37.799 38.000 0.041 0.000 1.057 52 I HN 0.216 nan 8.210 nan 0.000 0.413 53 F N 1.258 121.006 119.950 -0.337 0.000 2.075 53 F HA -0.276 4.211 4.527 -0.068 0.000 0.297 53 F C 2.308 177.868 175.800 -0.400 0.000 1.113 53 F CA 1.659 59.368 58.000 -0.484 0.000 1.218 53 F CB -0.667 37.748 39.000 -0.975 0.000 0.984 53 F HN -0.038 nan 8.300 nan 0.000 0.472 54 Y N 0.686 120.783 120.300 -0.338 0.000 2.220 54 Y HA -0.155 4.355 4.550 -0.067 0.000 0.291 54 Y C 2.421 178.171 175.900 -0.250 0.000 1.129 54 Y CA 1.615 59.496 58.100 -0.365 0.000 1.161 54 Y CB -1.136 37.227 38.460 -0.162 0.000 0.997 54 Y HN 0.094 nan 8.280 nan 0.000 0.522 55 N N -0.474 118.225 118.700 -0.001 0.000 2.244 55 N HA -0.129 4.571 4.740 -0.067 0.000 0.183 55 N C 1.845 177.302 175.510 -0.088 0.000 1.016 55 N CA 1.484 54.520 53.050 -0.024 0.000 0.866 55 N CB -0.604 37.884 38.487 0.002 0.000 0.980 55 N HN 0.391 nan 8.380 nan 0.000 0.430 56 S N -0.686 114.930 115.700 -0.141 0.000 2.561 56 S HA 0.144 4.574 4.470 -0.067 0.000 0.225 56 S C 1.453 175.946 174.600 -0.179 0.000 0.977 56 S CA 0.502 58.606 58.200 -0.159 0.000 0.926 56 S CB -0.310 62.787 63.200 -0.171 0.000 0.769 56 S HN 0.396 nan 8.310 nan 0.000 0.533 57 G N 1.279 109.943 108.800 -0.227 0.000 2.225 57 G HA2 -0.145 3.774 3.960 -0.067 0.000 0.267 57 G HA3 -0.145 3.774 3.960 -0.067 0.000 0.267 57 G C 0.297 175.032 174.900 -0.275 0.000 1.024 57 G CA 0.104 45.066 45.100 -0.232 0.000 0.784 57 G HN 1.339 nan 8.290 nan 0.000 0.507 58 A N -0.974 121.620 122.820 -0.376 0.000 2.531 58 A HA 0.576 4.856 4.320 -0.067 0.000 0.236 58 A C 1.623 179.094 177.584 -0.188 0.000 1.062 58 A CA 0.613 52.505 52.037 -0.241 0.000 0.760 58 A CB 0.629 19.567 19.000 -0.105 0.000 0.995 58 A HN 0.985 nan 8.150 nan 0.000 0.501 59 V N 2.683 122.568 119.914 -0.048 0.000 2.283 59 V HA 0.145 4.225 4.120 -0.067 0.000 0.243 59 V C 1.578 177.779 176.094 0.177 0.000 1.039 59 V CA 2.104 64.421 62.300 0.028 0.000 1.016 59 V CB -1.055 30.758 31.823 -0.018 0.000 0.650 59 V HN 1.120 nan 8.190 nan 0.000 0.449 63 L N 2.433 123.715 121.223 0.097 0.000 2.362 63 L HA 0.852 5.152 4.340 -0.067 0.000 0.275 63 L C -1.290 175.658 176.870 0.130 0.000 0.998 63 L CA -0.468 54.433 54.840 0.103 0.000 0.820 63 L CB 2.095 44.246 42.059 0.153 0.000 1.270 63 L HN 0.616 nan 8.230 nan 0.000 0.415 64 V N 5.613 125.633 119.914 0.176 0.000 2.444 64 V HA 0.596 4.676 4.120 -0.067 0.000 0.294 64 V C -0.722 175.478 176.094 0.176 0.000 1.022 64 V CA -0.640 61.780 62.300 0.199 0.000 0.850 64 V CB 1.892 33.897 31.823 0.303 0.000 0.992 64 V HN 0.505 nan 8.190 nan 0.000 0.426 65 V N 6.524 126.518 119.914 0.132 0.000 2.444 65 V HA 0.540 4.620 4.120 -0.067 0.000 0.294 65 V C -0.350 175.803 176.094 0.099 0.000 1.022 65 V CA -0.387 61.980 62.300 0.112 0.000 0.850 65 V CB 1.911 33.790 31.823 0.094 0.000 0.992 65 V HN 0.703 nan 8.190 nan 0.000 0.426 66 I N 4.146 124.775 120.570 0.099 0.000 2.362 66 I HA 0.468 4.598 4.170 -0.067 0.000 0.289 66 I C -0.845 175.312 176.117 0.067 0.000 0.994 66 I CA -0.155 61.195 61.300 0.083 0.000 1.158 66 I CB 1.773 39.830 38.000 0.095 0.000 1.315 66 I HN 0.527 nan 8.210 nan 0.000 0.451 67 D N 6.703 127.136 120.400 0.055 0.000 2.375 67 D HA 0.290 4.890 4.640 -0.067 0.000 0.259 67 D C 0.180 176.503 176.300 0.037 0.000 1.235 67 D CA -0.162 53.865 54.000 0.045 0.000 0.924 67 D CB 0.626 41.452 40.800 0.044 0.000 1.143 67 D HN 0.700 nan 8.370 nan 0.000 0.529 68 N N 2.107 120.827 118.700 0.033 0.000 1.518 68 N HA -0.307 4.393 4.740 -0.067 0.000 0.146 68 N C 0.619 176.145 175.510 0.027 0.000 0.621 68 N CA 1.806 54.872 53.050 0.026 0.000 1.108 68 N CB -0.825 37.675 38.487 0.021 0.000 1.310 68 N HN 0.412 nan 8.380 nan 0.000 0.457 69 N N 0.999 119.713 118.700 0.023 0.000 2.467 69 N HA -0.009 4.691 4.740 -0.067 0.000 0.184 69 N C -0.531 174.994 175.510 0.025 0.000 1.106 69 N CA 0.712 53.775 53.050 0.021 0.000 0.892 69 N CB 0.004 38.501 38.487 0.016 0.000 0.969 69 N HN 0.393 nan 8.380 nan 0.000 0.454 70 Q N 0.780 120.598 119.800 0.030 0.000 2.241 70 Q HA 0.387 4.686 4.340 -0.067 0.000 0.254 70 Q C -0.337 175.688 176.000 0.041 0.000 0.917 70 Q CA -0.397 55.426 55.803 0.033 0.000 0.919 70 Q CB 2.431 31.190 28.738 0.035 0.000 1.237 70 Q HN -0.162 nan 8.270 nan 0.000 0.434 71 V N 2.468 122.406 119.914 0.040 0.000 2.540 71 V HA 0.517 4.597 4.120 -0.067 0.000 0.302 71 V C -0.337 175.785 176.094 0.047 0.000 1.035 71 V CA -0.770 61.560 62.300 0.049 0.000 0.873 71 V CB 2.138 33.988 31.823 0.045 0.000 0.992 71 V HN 0.489 nan 8.190 nan 0.000 0.428 72 V N 4.719 124.667 119.914 0.058 0.000 2.531 72 V HA 0.546 4.626 4.120 -0.067 0.000 0.301 72 V C -0.431 175.698 176.094 0.058 0.000 1.034 72 V CA -0.723 61.609 62.300 0.053 0.000 0.865 72 V CB 2.012 33.871 31.823 0.061 0.000 0.995 72 V HN 0.860 nan 8.190 nan 0.000 0.424 73 N N 4.040 122.761 118.700 0.035 0.000 2.321 73 N HA 0.635 5.334 4.740 -0.067 0.000 0.299 73 N C -1.017 174.479 175.510 -0.024 0.000 1.048 73 N CA -0.800 52.266 53.050 0.027 0.000 0.836 73 N CB 2.620 41.119 38.487 0.020 0.000 1.269 73 N HN 0.453 nan 8.380 nan 0.000 0.486 74 R N 0.415 120.890 120.500 -0.042 0.000 2.673 74 R HA 0.513 4.812 4.340 -0.067 0.000 0.281 74 R C -0.741 175.390 176.300 -0.283 0.000 0.991 74 R CA -0.702 55.277 56.100 -0.203 0.000 0.896 74 R CB 1.665 31.908 30.300 -0.095 0.000 1.201 74 R HN 0.755 nan 8.270 nan 0.000 0.457 75 S N 1.395 116.752 115.700 -0.571 0.000 2.546 75 S HA 0.840 5.270 4.470 -0.067 0.000 0.274 75 S C -1.031 173.073 174.600 -0.826 0.000 1.121 75 S CA -0.666 57.259 58.200 -0.457 0.000 0.887 75 S CB 1.566 64.644 63.200 -0.204 0.000 1.094 75 S HN 0.338 nan 8.310 nan 0.000 0.474 76 F N 0.493 120.216 119.950 -0.378 0.000 2.626 76 F HA 0.837 5.323 4.527 -0.068 0.000 0.311 76 F C 1.056 176.456 175.800 -0.666 0.000 1.088 76 F CA 0.397 57.935 58.000 -0.770 0.000 0.949 76 F CB 1.845 39.871 39.000 -1.623 0.000 1.322 76 F HN 1.242 nan 8.300 nan 0.000 0.461 77 G N 1.843 110.409 108.800 -0.390 0.000 2.512 77 G HA2 -0.121 3.799 3.960 -0.067 0.000 0.254 77 G HA3 -0.121 3.799 3.960 -0.067 0.000 0.254 77 G C -0.955 173.968 174.900 0.038 0.000 1.199 77 G CA -0.287 44.827 45.100 0.024 0.000 0.941 77 G HN 0.716 nan 8.290 nan 0.000 0.569 78 E N -0.859 119.395 120.200 0.089 0.000 2.367 78 E HA 0.542 4.851 4.350 -0.067 0.000 0.273 78 E C 0.801 177.432 176.600 0.051 0.000 0.903 78 E CA -0.127 56.306 56.400 0.056 0.000 0.764 78 E CB 1.743 31.480 29.700 0.062 0.000 1.252 78 E HN 0.751 nan 8.360 nan 0.000 0.446 79 T N -1.580 112.999 114.554 0.042 0.000 3.081 79 T HA 0.053 4.362 4.350 -0.067 0.000 0.255 79 T C 0.356 175.079 174.700 0.038 0.000 1.113 79 T CA 0.376 62.506 62.100 0.049 0.000 1.082 79 T CB 0.098 69.000 68.868 0.057 0.000 0.939 79 T HN 0.356 nan 8.240 nan 0.000 0.506 80 Q N 0.791 120.609 119.800 0.030 0.000 2.353 80 Q HA 0.363 4.663 4.340 -0.067 0.000 0.275 80 Q C -3.233 172.778 176.000 0.018 0.000 1.029 80 Q CA -2.519 53.295 55.803 0.019 0.000 0.848 80 Q CB 2.421 31.174 28.738 0.025 0.000 1.390 80 Q HN 0.007 nan 8.270 nan 0.000 0.401 81 P HA -0.056 nan 4.420 nan 0.000 0.260 81 P C 0.659 177.970 177.300 0.018 0.000 1.185 81 P CA 1.526 64.633 63.100 0.012 0.000 0.763 81 P CB 0.220 31.920 31.700 -0.000 0.000 0.776 82 G N 3.633 112.449 108.800 0.027 0.000 2.179 82 G HA2 -0.298 3.621 3.960 -0.067 0.000 0.260 82 G HA3 -0.298 3.621 3.960 -0.067 0.000 0.260 82 G C 0.955 175.871 174.900 0.026 0.000 0.977 82 G CA 0.435 45.551 45.100 0.026 0.000 0.641 82 G HN 0.642 nan 8.290 nan 0.000 0.533 83 N N 0.795 119.511 118.700 0.027 0.000 2.422 83 N HA 0.009 4.708 4.740 -0.067 0.000 0.181 83 N C 0.972 176.496 175.510 0.024 0.000 1.080 83 N CA 0.784 53.848 53.050 0.024 0.000 0.893 83 N CB -0.542 37.959 38.487 0.023 0.000 0.973 83 N HN 0.449 nan 8.380 nan 0.000 0.456 84 N N -0.266 118.452 118.700 0.029 0.000 2.708 84 N HA -0.162 4.537 4.740 -0.067 0.000 0.251 84 N C -1.133 174.387 175.510 0.017 0.000 1.123 84 N CA 0.619 53.685 53.050 0.027 0.000 0.739 84 N CB -1.111 37.391 38.487 0.025 0.000 1.113 84 N HN 0.452 nan 8.380 nan 0.000 0.561 85 I N 1.491 122.071 120.570 0.017 0.000 2.321 85 I HA 0.204 4.334 4.170 -0.067 0.000 0.291 85 I C 1.108 177.227 176.117 0.002 0.000 0.998 85 I CA -0.483 60.823 61.300 0.009 0.000 1.227 85 I CB 1.298 39.307 38.000 0.015 0.000 1.368 85 I HN -0.117 nan 8.210 nan 0.000 0.466 86 R N 6.540 127.029 120.500 -0.019 0.000 2.590 86 R HA 0.236 4.535 4.340 -0.067 0.000 0.274 86 R C -2.256 174.028 176.300 -0.027 0.000 1.061 86 R CA -1.295 54.778 56.100 -0.044 0.000 1.081 86 R CB 0.471 30.719 30.300 -0.087 0.000 0.984 86 R HN 0.271 nan 8.270 nan 0.000 0.448 87 P HA 0.022 nan 4.420 nan 0.000 0.268 87 P C -0.736 176.560 177.300 -0.008 0.000 1.208 87 P CA 0.327 63.432 63.100 0.010 0.000 0.777 87 P CB 0.674 32.391 31.700 0.028 0.000 0.875 88 R N 2.821 123.332 120.500 0.019 0.000 2.912 88 R HA 0.346 4.645 4.340 -0.067 0.000 0.262 88 R C -1.874 174.446 176.300 0.033 0.000 1.057 88 R CA -1.872 54.234 56.100 0.011 0.000 0.981 88 R CB 0.280 30.586 30.300 0.011 0.000 1.201 88 R HN 0.196 nan 8.270 nan 0.000 0.484 89 P HA -0.184 nan 4.420 nan 0.000 0.218 89 P C 0.257 177.589 177.300 0.053 0.000 1.146 89 P CA 1.472 64.598 63.100 0.043 0.000 0.813 89 P CB 0.130 31.846 31.700 0.027 0.000 0.778 90 D N -2.712 117.714 120.400 0.043 0.000 2.402 90 D HA 0.050 4.650 4.640 -0.067 0.000 0.216 90 D C -0.175 176.158 176.300 0.055 0.000 1.128 90 D CA -0.134 53.892 54.000 0.045 0.000 0.833 90 D CB -0.621 40.197 40.800 0.030 0.000 0.971 90 D HN -0.119 nan 8.370 nan 0.000 0.503 91 S N 0.703 116.445 115.700 0.070 0.000 2.546 91 S HA 0.084 4.513 4.470 -0.067 0.000 0.290 91 S C 0.155 174.822 174.600 0.112 0.000 1.290 91 S CA -0.541 57.715 58.200 0.092 0.000 1.069 91 S CB 0.492 63.758 63.200 0.110 0.000 0.846 91 S HN 0.306 nan 8.310 nan 0.000 0.495 92 L N 4.986 126.277 121.223 0.112 0.000 2.380 92 L HA 0.534 4.834 4.340 -0.067 0.000 0.273 92 L C -0.173 176.784 176.870 0.146 0.000 1.138 92 L CA 0.307 55.214 54.840 0.112 0.000 0.832 92 L CB 0.283 42.391 42.059 0.081 0.000 1.124 92 L HN 0.633 nan 8.230 nan 0.000 0.454 93 I N 0.941 121.536 120.570 0.043 0.000 2.934 93 I HA 0.592 4.722 4.170 -0.067 0.000 0.306 93 I C -0.819 174.989 176.117 -0.515 0.000 1.110 93 I CA -1.153 59.994 61.300 -0.255 0.000 1.019 93 I CB 2.045 40.040 38.000 -0.009 0.000 1.227 93 I HN 0.454 nan 8.210 nan 0.000 0.434 94 R N 3.714 123.439 120.500 -1.291 0.000 2.221 94 R HA 0.408 4.707 4.340 -0.067 0.000 0.327 94 R C 0.904 176.950 176.300 -0.423 0.000 1.033 94 R CA -0.398 55.245 56.100 -0.760 0.000 0.887 94 R CB 1.479 31.414 30.300 -0.608 0.000 1.057 94 R HN 0.823 nan 8.270 nan 0.000 0.455 95 I N 0.149 120.563 120.570 -0.259 0.000 3.428 95 I HA 0.119 4.249 4.170 -0.067 0.000 0.286 95 I C 1.027 177.092 176.117 -0.087 0.000 1.287 95 I CA 0.497 61.745 61.300 -0.086 0.000 1.396 95 I CB -0.218 37.707 38.000 -0.125 0.000 1.062 95 I HN 0.754 nan 8.210 nan 0.000 0.471 96 A N 1.802 124.509 122.820 -0.189 0.000 5.391 96 A HA -0.377 3.903 4.320 -0.067 0.000 0.315 96 A C 1.711 179.191 177.584 -0.173 0.000 1.874 96 A CA 1.836 53.798 52.037 -0.125 0.000 0.714 96 A CB -2.259 16.848 19.000 0.179 0.000 1.335 96 A HN 0.465 nan 8.150 nan 0.000 0.382 97 S N 0.106 115.784 115.700 -0.037 0.000 2.507 97 S HA 0.011 4.440 4.470 -0.067 0.000 0.235 97 S C 1.673 176.192 174.600 -0.134 0.000 0.988 97 S CA 1.020 59.182 58.200 -0.063 0.000 0.944 97 S CB -0.529 62.706 63.200 0.059 0.000 0.762 97 S HN 0.482 nan 8.310 nan 0.000 0.526 98 I N 1.808 122.304 120.570 -0.123 0.000 2.530 98 I HA -0.151 3.979 4.170 -0.067 0.000 0.257 98 I C 2.210 178.140 176.117 -0.313 0.000 1.179 98 I CA 1.140 62.319 61.300 -0.201 0.000 1.440 98 I CB -1.954 35.969 38.000 -0.128 0.000 1.087 98 I HN 0.262 nan 8.210 nan 0.000 0.440 99 T N 1.275 115.653 114.554 -0.294 0.000 2.714 99 T HA -0.254 4.055 4.350 -0.067 0.000 0.268 99 T C 1.894 176.451 174.700 -0.238 0.000 1.036 99 T CA 1.559 63.487 62.100 -0.287 0.000 1.148 99 T CB -0.220 68.468 68.868 -0.299 0.000 0.856 99 T HN 0.415 nan 8.240 nan 0.000 0.462 100 K N 0.380 120.596 120.400 -0.307 0.000 2.103 100 K HA -0.005 4.274 4.320 -0.067 0.000 0.207 100 K C 1.083 177.590 176.600 -0.155 0.000 1.048 100 K CA 0.591 56.637 56.287 -0.401 0.000 0.930 100 K CB -0.441 31.537 32.500 -0.870 0.000 0.716 100 K HN 0.366 nan 8.250 nan 0.000 0.444 104 S N 1.338 117.203 115.700 0.275 0.000 2.383 104 S HA -0.064 4.365 4.470 -0.067 0.000 0.227 104 S C 1.881 176.622 174.600 0.236 0.000 1.026 104 S CA 1.734 60.076 58.200 0.237 0.000 0.981 104 S CB -0.116 63.260 63.200 0.293 0.000 0.818 104 S HN 0.591 nan 8.310 nan 0.000 0.472 105 E N 0.777 121.156 120.200 0.300 0.000 2.058 105 E HA -0.129 4.180 4.350 -0.067 0.000 0.194 105 E C 0.639 177.342 176.600 0.172 0.000 0.997 105 E CA 0.701 57.271 56.400 0.284 0.000 0.801 105 E CB -0.115 29.822 29.700 0.394 0.000 0.746 105 E HN 0.417 nan 8.360 nan 0.000 0.450 109 K N 0.742 121.165 120.400 0.039 0.000 2.057 109 K HA 0.009 4.289 4.320 -0.067 0.000 0.207 109 K C 1.952 178.555 176.600 0.004 0.000 1.049 109 K CA 1.704 58.000 56.287 0.016 0.000 0.931 109 K CB -0.116 32.391 32.500 0.012 0.000 0.714 109 K HN 0.375 nan 8.250 nan 0.000 0.440 110 L N 0.538 121.762 121.223 0.000 0.000 2.083 110 L HA -0.174 4.125 4.340 -0.067 0.000 0.209 110 L C 2.587 179.455 176.870 -0.004 0.000 1.083 110 L CA 0.957 55.789 54.840 -0.012 0.000 0.752 110 L CB -0.585 41.455 42.059 -0.032 0.000 0.899 110 L HN 0.220 nan 8.230 nan 0.000 0.433 111 A N 0.008 122.829 122.820 0.002 0.000 1.902 111 A HA -0.293 3.987 4.320 -0.067 0.000 0.217 111 A C 1.965 179.557 177.584 0.013 0.000 1.181 111 A CA 2.137 54.180 52.037 0.011 0.000 0.623 111 A CB -0.634 18.375 19.000 0.016 0.000 0.818 111 A HN 0.430 nan 8.150 nan 0.000 0.443 112 D N -0.385 120.022 120.400 0.011 0.000 2.178 112 D HA -0.124 4.476 4.640 -0.067 0.000 0.202 112 D C 0.938 177.239 176.300 0.003 0.000 0.974 112 D CA 1.252 55.255 54.000 0.006 0.000 0.841 112 D CB -0.105 40.696 40.800 0.002 0.000 0.953 112 D HN 0.333 nan 8.370 nan 0.000 0.478 113 D N -0.952 119.449 120.400 0.001 0.000 2.347 113 D HA 0.092 4.692 4.640 -0.067 0.000 0.215 113 D C 1.604 177.907 176.300 0.006 0.000 0.976 113 D CA 1.051 55.051 54.000 0.000 0.000 0.884 113 D CB 0.172 40.970 40.800 -0.003 0.000 0.915 113 D HN 0.359 nan 8.370 nan 0.000 0.526 114 G N 0.681 109.487 108.800 0.010 0.000 2.143 114 G HA2 -0.275 3.644 3.960 -0.067 0.000 0.249 114 G HA3 -0.275 3.644 3.960 -0.067 0.000 0.249 114 G C 1.043 175.959 174.900 0.026 0.000 0.981 114 G CA 0.276 45.386 45.100 0.018 0.000 0.665 114 G HN 0.281 nan 8.290 nan 0.000 0.528 115 I N 0.103 120.684 120.570 0.019 0.000 2.480 115 I HA 0.147 4.277 4.170 -0.067 0.000 0.251 115 I C 1.773 177.915 176.117 0.041 0.000 1.124 115 I CA 1.911 63.225 61.300 0.023 0.000 1.444 115 I CB -0.880 37.118 38.000 -0.003 0.000 1.098 115 I HN 0.514 nan 8.210 nan 0.000 0.428 116 V N -1.626 118.300 119.914 0.020 0.000 3.155 116 V HA 0.576 4.656 4.120 -0.067 0.000 0.313 116 V C -0.540 175.589 176.094 0.058 0.000 1.162 116 V CA -1.076 61.256 62.300 0.053 0.000 1.048 116 V CB 2.412 34.193 31.823 -0.070 0.000 1.092 116 V HN 0.028 nan 8.190 nan 0.000 0.447 117 K N 0.699 121.151 120.400 0.086 0.000 2.259 117 K HA 0.557 4.836 4.320 -0.067 0.000 0.252 117 K C 0.109 176.727 176.600 0.030 0.000 0.936 117 K CA -0.876 55.442 56.287 0.051 0.000 0.810 117 K CB 2.160 34.693 32.500 0.054 0.000 1.143 117 K HN 0.518 nan 8.250 nan 0.000 0.427 118 L N 1.490 122.708 121.223 -0.008 0.000 2.127 118 L HA -0.182 4.117 4.340 -0.067 0.000 0.211 118 L C 2.122 178.951 176.870 -0.069 0.000 1.089 118 L CA 1.941 56.743 54.840 -0.063 0.000 0.757 118 L CB -0.756 41.237 42.059 -0.110 0.000 0.899 118 L HN 0.840 nan 8.230 nan 0.000 0.434 119 T N -4.749 109.788 114.554 -0.029 0.000 3.129 119 T HA 0.066 4.376 4.350 -0.067 0.000 0.251 119 T C 0.496 175.210 174.700 0.023 0.000 1.117 119 T CA -0.459 61.627 62.100 -0.024 0.000 1.034 119 T CB -0.503 68.362 68.868 -0.005 0.000 0.968 119 T HN 0.043 nan 8.240 nan 0.000 0.526 120 D N 3.850 124.289 120.400 0.064 0.000 2.458 120 D HA 0.222 4.821 4.640 -0.067 0.000 0.243 120 D C -2.445 173.920 176.300 0.108 0.000 1.146 120 D CA -1.712 52.353 54.000 0.107 0.000 0.877 120 D CB 0.962 41.918 40.800 0.260 0.000 1.176 120 D HN 0.190 nan 8.370 nan 0.000 0.461 121 P HA -0.021 nan 4.420 nan 0.000 0.268 121 P C 0.971 178.345 177.300 0.123 0.000 1.205 121 P CA -0.513 62.640 63.100 0.088 0.000 0.771 121 P CB 0.659 32.387 31.700 0.047 0.000 0.858 122 L N 4.572 125.890 121.223 0.158 0.000 2.081 122 L HA -0.215 4.085 4.340 -0.067 0.000 0.212 122 L C 2.057 179.065 176.870 0.230 0.000 1.080 122 L CA 2.000 56.978 54.840 0.229 0.000 0.754 122 L CB -0.993 41.170 42.059 0.174 0.000 0.893 122 L HN 0.335 nan 8.230 nan 0.000 0.433 123 K N -0.222 120.260 120.400 0.136 0.000 2.211 123 K HA -0.274 4.006 4.320 -0.067 0.000 0.204 123 K C 2.245 178.840 176.600 -0.010 0.000 1.047 123 K CA 1.656 58.004 56.287 0.101 0.000 0.935 123 K CB -0.182 32.353 32.500 0.058 0.000 0.728 123 K HN 0.414 nan 8.250 nan 0.000 0.452 124 K N -0.228 120.090 120.400 -0.137 0.000 2.211 124 K HA -0.169 4.111 4.320 -0.067 0.000 0.204 124 K C 0.368 176.607 176.600 -0.601 0.000 1.047 124 K CA 1.340 57.376 56.287 -0.417 0.000 0.935 124 K CB 0.018 32.147 32.500 -0.618 0.000 0.728 124 K HN 0.224 nan 8.250 nan 0.000 0.452 125 Y N -0.082 120.239 120.300 0.035 0.000 2.658 125 Y HA 0.388 4.896 4.550 -0.069 0.000 0.276 125 Y C 0.188 176.030 175.900 -0.096 0.000 1.167 125 Y CA -0.615 57.480 58.100 -0.009 0.000 1.230 125 Y CB 0.300 38.774 38.460 0.025 0.000 1.144 125 Y HN 0.007 nan 8.280 nan 0.000 0.529 126 A N 0.884 123.693 122.820 -0.019 0.000 2.340 126 A HA 0.544 4.824 4.320 -0.067 0.000 0.268 126 A C -2.182 175.243 177.584 -0.264 0.000 1.100 126 A CA -1.500 50.428 52.037 -0.182 0.000 0.803 126 A CB 0.023 19.082 19.000 0.098 0.000 1.043 126 A HN 0.056 nan 8.150 nan 0.000 0.488 127 P HA -0.001 nan 4.420 nan 0.000 0.270 127 P C -0.235 176.988 177.300 -0.129 0.000 1.221 127 P CA -0.068 62.872 63.100 -0.266 0.000 0.788 127 P CB 0.358 31.889 31.700 -0.281 0.000 0.904 128 K N 1.167 121.511 120.400 -0.094 0.000 2.472 128 K HA 0.145 4.425 4.320 -0.067 0.000 0.280 128 K C 1.243 177.822 176.600 -0.036 0.000 1.028 128 K CA 1.123 57.376 56.287 -0.057 0.000 1.045 128 K CB -0.645 31.827 32.500 -0.047 0.000 0.902 128 K HN 0.786 nan 8.250 nan 0.000 0.478 129 G N 2.008 110.794 108.800 -0.023 0.000 2.189 129 G HA2 -0.256 3.663 3.960 -0.067 0.000 0.267 129 G HA3 -0.256 3.663 3.960 -0.067 0.000 0.267 129 G C 0.052 174.956 174.900 0.007 0.000 0.975 129 G CA 0.286 45.381 45.100 -0.009 0.000 0.644 129 G HN 0.481 nan 8.290 nan 0.000 0.537 130 V N 1.003 120.927 119.914 0.017 0.000 2.461 130 V HA 0.402 4.482 4.120 -0.067 0.000 0.275 130 V C 0.671 176.818 176.094 0.088 0.000 1.047 130 V CA -0.294 62.045 62.300 0.065 0.000 0.955 130 V CB 1.397 33.282 31.823 0.102 0.000 0.988 130 V HN 0.510 nan 8.190 nan 0.000 0.471 131 N N 4.380 123.122 118.700 0.071 0.000 2.520 131 N HA 0.295 4.995 4.740 -0.067 0.000 0.273 131 N C -0.917 174.637 175.510 0.074 0.000 1.155 131 N CA -0.186 52.894 53.050 0.050 0.000 0.967 131 N CB 1.317 39.809 38.487 0.008 0.000 1.092 131 N HN 0.383 nan 8.380 nan 0.000 0.457 132 V N 5.652 125.607 119.914 0.069 0.000 2.357 132 V HA 0.419 4.499 4.120 -0.067 0.000 0.284 132 V C -1.864 174.231 176.094 0.002 0.000 1.018 132 V CA -1.495 60.837 62.300 0.053 0.000 0.841 132 V CB 1.114 33.003 31.823 0.111 0.000 0.991 132 V HN 0.791 nan 8.190 nan 0.000 0.437 133 P HA 0.217 nan 4.420 nan 0.000 0.268 133 P C -0.476 176.814 177.300 -0.017 0.000 1.205 133 P CA 0.137 63.206 63.100 -0.052 0.000 0.771 133 P CB 1.089 32.725 31.700 -0.106 0.000 0.858 134 S N 1.286 116.981 115.700 -0.007 0.000 2.569 134 S HA 0.224 4.653 4.470 -0.067 0.000 0.280 134 S C 0.670 175.296 174.600 0.043 0.000 1.111 134 S CA -0.641 57.576 58.200 0.028 0.000 0.887 134 S CB 1.096 64.314 63.200 0.029 0.000 1.095 134 S HN 0.439 nan 8.310 nan 0.000 0.476 135 Y N 2.902 123.181 120.300 -0.035 0.000 2.128 135 Y HA 0.031 4.551 4.550 -0.049 0.000 0.284 135 Y C 0.877 176.764 175.900 -0.023 0.000 1.154 135 Y CA 1.983 60.064 58.100 -0.032 0.000 1.149 135 Y CB -0.348 38.090 38.460 -0.037 0.000 0.976 135 Y HN 1.031 nan 8.280 nan 0.000 0.505 136 S N -2.402 113.239 115.700 -0.099 0.000 2.596 136 S HA 0.657 5.087 4.470 -0.067 0.000 0.270 136 S C 0.675 175.258 174.600 -0.029 0.000 1.155 136 S CA -0.629 57.481 58.200 -0.151 0.000 0.827 136 S CB 0.906 64.002 63.200 -0.173 0.000 1.130 136 S HN 0.424 nan 8.310 nan 0.000 0.467 137 A N 1.465 124.262 122.820 -0.037 0.000 1.927 137 A HA -0.099 4.181 4.320 -0.067 0.000 0.220 137 A C 1.792 179.386 177.584 0.015 0.000 1.185 137 A CA 1.678 53.708 52.037 -0.011 0.000 0.639 137 A CB -0.811 18.180 19.000 -0.017 0.000 0.820 137 A HN 0.786 nan 8.150 nan 0.000 0.451 138 K N -0.685 119.731 120.400 0.027 0.000 2.444 138 K HA 0.078 4.358 4.320 -0.067 0.000 0.193 138 K C -0.018 176.623 176.600 0.068 0.000 1.024 138 K CA 0.222 56.535 56.287 0.043 0.000 1.077 138 K CB 0.312 32.836 32.500 0.040 0.000 0.833 138 K HN 0.568 nan 8.250 nan 0.000 0.517 139 Q N 1.604 121.455 119.800 0.084 0.000 2.851 139 Q HA 0.202 4.501 4.340 -0.067 0.000 0.331 139 Q C -2.560 173.494 176.000 0.089 0.000 0.979 139 Q CA -1.578 54.288 55.803 0.104 0.000 0.955 139 Q CB 1.369 30.200 28.738 0.155 0.000 1.298 139 Q HN 0.090 nan 8.270 nan 0.000 0.432 140 P HA 0.179 nan 4.420 nan 0.000 0.276 140 P C 0.098 177.458 177.300 0.099 0.000 1.244 140 P CA -0.377 62.770 63.100 0.079 0.000 0.801 140 P CB 1.326 33.071 31.700 0.075 0.000 1.006 141 I N 2.116 122.734 120.570 0.080 0.000 2.662 141 I HA 0.024 4.154 4.170 -0.067 0.000 0.285 141 I C 1.368 177.625 176.117 0.235 0.000 1.161 141 I CA 0.492 61.871 61.300 0.131 0.000 1.415 141 I CB -0.092 37.948 38.000 0.066 0.000 1.385 141 I HN 0.186 nan 8.210 nan 0.000 0.552 142 R N 5.326 126.097 120.500 0.451 0.000 2.758 142 R HA 0.453 4.753 4.340 -0.067 0.000 0.265 142 R C 0.951 177.279 176.300 0.046 0.000 1.016 142 R CA -0.961 55.242 56.100 0.171 0.000 1.040 142 R CB 1.231 31.548 30.300 0.029 0.000 1.152 142 R HN 0.535 nan 8.270 nan 0.000 0.503 143 L N 1.022 122.246 121.223 0.002 0.000 2.043 143 L HA -0.244 4.056 4.340 -0.067 0.000 0.212 143 L C 2.309 179.087 176.870 -0.154 0.000 1.075 143 L CA 1.176 55.981 54.840 -0.058 0.000 0.752 143 L CB -0.519 41.515 42.059 -0.042 0.000 0.891 143 L HN 0.558 nan 8.230 nan 0.000 0.432 144 L N -0.431 120.659 121.223 -0.221 0.000 2.079 144 L HA -0.238 4.062 4.340 -0.067 0.000 0.210 144 L C 2.369 179.110 176.870 -0.216 0.000 1.081 144 L CA 1.897 56.553 54.840 -0.306 0.000 0.752 144 L CB -0.616 41.200 42.059 -0.405 0.000 0.896 144 L HN 0.235 nan 8.230 nan 0.000 0.433 145 H N -1.071 117.979 119.070 -0.034 0.000 2.357 145 H HA -0.089 4.420 4.556 -0.078 0.000 0.301 145 H C 2.195 177.454 175.328 -0.115 0.000 1.082 145 H CA 1.704 57.737 56.048 -0.025 0.000 1.342 145 H CB -0.187 29.572 29.762 -0.005 0.000 1.389 145 H HN 0.313 nan 8.280 nan 0.000 0.511 146 L N 0.129 121.316 121.223 -0.060 0.000 2.046 146 L HA -0.177 4.123 4.340 -0.067 0.000 0.208 146 L C 2.733 179.317 176.870 -0.477 0.000 1.077 146 L CA 0.984 55.684 54.840 -0.233 0.000 0.747 146 L CB -0.469 41.430 42.059 -0.267 0.000 0.896 146 L HN 0.353 nan 8.230 nan 0.000 0.432 147 A N -0.271 122.281 122.820 -0.446 0.000 2.014 147 A HA -0.110 4.170 4.320 -0.067 0.000 0.218 147 A C 2.287 179.736 177.584 -0.225 0.000 1.163 147 A CA 1.490 53.237 52.037 -0.483 0.000 0.652 147 A CB -0.355 18.482 19.000 -0.272 0.000 0.808 147 A HN 0.492 nan 8.150 nan 0.000 0.449 148 S N -2.236 113.379 115.700 -0.141 0.000 2.557 148 S HA 0.155 4.585 4.470 -0.067 0.000 0.223 148 S C 0.382 174.985 174.600 0.004 0.000 0.969 148 S CA 0.292 58.502 58.200 0.018 0.000 0.927 148 S CB -0.426 62.936 63.200 0.270 0.000 0.806 148 S HN 0.586 nan 8.310 nan 0.000 0.489 149 H N 1.052 120.154 119.070 0.054 0.000 2.936 149 H HA -0.118 4.382 4.556 -0.093 0.000 0.276 149 H C 0.591 175.883 175.328 -0.060 0.000 1.216 149 H CA 1.330 57.376 56.048 -0.002 0.000 1.132 149 H CB -2.515 27.257 29.762 0.016 0.000 1.303 149 H HN 0.783 nan 8.280 nan 0.000 0.370 150 T N -3.562 110.984 114.554 -0.014 0.000 3.182 150 T HA 0.200 4.510 4.350 -0.067 0.000 0.277 150 T C 1.638 176.288 174.700 -0.082 0.000 1.013 150 T CA 0.363 62.398 62.100 -0.110 0.000 0.900 150 T CB 0.227 68.896 68.868 -0.331 0.000 1.098 150 T HN 0.342 nan 8.240 nan 0.000 0.543 151 S N 0.739 116.423 115.700 -0.027 0.000 2.522 151 S HA 0.360 4.789 4.470 -0.067 0.000 0.227 151 S C 2.147 176.704 174.600 -0.071 0.000 0.986 151 S CA 0.598 58.768 58.200 -0.051 0.000 0.929 151 S CB -0.768 62.433 63.200 0.002 0.000 0.769 151 S HN 1.303 nan 8.310 nan 0.000 0.529 152 G N 0.667 109.435 108.800 -0.054 0.000 2.179 152 G HA2 -0.230 3.690 3.960 -0.067 0.000 0.260 152 G HA3 -0.230 3.690 3.960 -0.067 0.000 0.260 152 G C -0.017 174.892 174.900 0.014 0.000 0.977 152 G CA 0.328 45.407 45.100 -0.035 0.000 0.641 152 G HN 0.546 nan 8.290 nan 0.000 0.533 153 L N 2.215 123.453 121.223 0.025 0.000 2.436 153 L HA 0.427 4.727 4.340 -0.067 0.000 0.265 153 L C -0.822 176.071 176.870 0.038 0.000 1.168 153 L CA -1.878 52.997 54.840 0.059 0.000 0.815 153 L CB 0.367 42.450 42.059 0.040 0.000 1.109 153 L HN 0.027 nan 8.230 nan 0.000 0.462 154 P HA 0.069 nan 4.420 nan 0.000 0.274 154 P C 0.018 177.299 177.300 -0.032 0.000 1.256 154 P CA -0.483 62.620 63.100 0.006 0.000 0.795 154 P CB 0.770 32.469 31.700 -0.001 0.000 1.038 155 R N 0.055 120.547 120.500 -0.013 0.000 2.081 155 R HA -0.057 4.243 4.340 -0.067 0.000 0.235 155 R C 0.460 176.740 176.300 -0.033 0.000 1.131 155 R CA 1.338 57.439 56.100 0.001 0.000 0.960 155 R CB 0.246 30.570 30.300 0.039 0.000 0.856 155 R HN 0.517 nan 8.270 nan 0.000 0.436 156 E N 0.202 120.363 120.200 -0.064 0.000 2.369 156 E HA 0.064 4.373 4.350 -0.067 0.000 0.270 156 E C -1.468 174.996 176.600 -0.227 0.000 0.909 156 E CA -0.793 55.550 56.400 -0.096 0.000 0.775 156 E CB 1.557 31.253 29.700 -0.007 0.000 1.270 156 E HN 0.178 nan 8.360 nan 0.000 0.445 157 Q N 2.125 121.715 119.800 -0.351 0.000 2.274 157 Q HA 0.127 4.426 4.340 -0.067 0.000 0.280 157 Q C -2.131 173.730 176.000 -0.231 0.000 1.047 157 Q CA -1.207 54.209 55.803 -0.645 0.000 0.907 157 Q CB 0.326 28.604 28.738 -0.766 0.000 1.171 157 Q HN 0.034 nan 8.270 nan 0.000 0.381 158 P HA 0.128 nan 4.420 nan 0.000 0.272 158 P C -0.170 177.199 177.300 0.114 0.000 1.223 158 P CA 0.475 63.576 63.100 0.001 0.000 0.784 158 P CB 0.640 32.395 31.700 0.091 0.000 0.923 159 G N 0.280 109.117 108.800 0.060 0.000 2.171 159 G HA2 -0.072 3.848 3.960 -0.067 0.000 0.238 159 G HA3 -0.072 3.848 3.960 -0.067 0.000 0.238 159 G C 0.509 175.327 174.900 -0.136 0.000 1.039 159 G CA -0.268 44.846 45.100 0.022 0.000 0.759 159 G HN 0.875 nan 8.290 nan 0.000 0.501 160 G N -0.333 108.183 108.800 -0.473 0.000 2.580 160 G HA2 0.687 4.606 3.960 -0.067 0.000 0.278 160 G HA3 0.687 4.606 3.960 -0.067 0.000 0.278 160 G C -1.447 172.945 174.900 -0.847 0.000 1.212 160 G CA -0.752 43.475 45.100 -1.456 0.000 0.939 160 G HN 0.261 nan 8.290 nan 0.000 0.513 161 P HA 0.236 nan 4.420 nan 0.000 0.271 161 P C -0.420 176.662 177.300 -0.363 0.000 1.233 161 P CA -0.174 62.632 63.100 -0.489 0.000 0.789 161 P CB 0.580 32.016 31.700 -0.440 0.000 0.951 162 Q N 0.277 119.943 119.800 -0.222 0.000 2.215 162 Q HA 0.338 4.638 4.340 -0.067 0.000 0.256 162 Q C -0.094 175.833 176.000 -0.122 0.000 0.972 162 Q CA -0.518 55.190 55.803 -0.159 0.000 0.889 162 Q CB 0.871 29.539 28.738 -0.117 0.000 1.281 162 Q HN 0.213 nan 8.270 nan 0.000 0.456 163 K N -0.112 120.231 120.400 -0.095 0.000 3.069 163 K HA -0.254 4.026 4.320 -0.067 0.000 0.267 163 K C -0.657 175.906 176.600 -0.062 0.000 1.082 163 K CA 0.709 56.955 56.287 -0.069 0.000 0.782 163 K CB -1.533 30.935 32.500 -0.054 0.000 1.230 163 K HN 0.629 nan 8.250 nan 0.000 0.488 164 R N 0.937 121.391 120.500 -0.078 0.000 2.438 164 R HA 0.278 4.578 4.340 -0.067 0.000 0.287 164 R C -2.194 174.091 176.300 -0.024 0.000 1.077 164 R CA -1.529 54.543 56.100 -0.047 0.000 1.034 164 R CB -0.099 30.166 30.300 -0.057 0.000 0.993 164 R HN -0.180 nan 8.270 nan 0.000 0.459 165 P HA -0.100 nan 4.420 nan 0.000 0.266 165 P C 0.173 177.463 177.300 -0.017 0.000 1.193 165 P CA -0.300 62.806 63.100 0.009 0.000 0.770 165 P CB 0.539 32.270 31.700 0.052 0.000 0.836 166 V N 4.712 124.566 119.914 -0.100 0.000 2.763 166 V HA -0.025 4.054 4.120 -0.067 0.000 0.306 166 V C 0.382 176.357 176.094 -0.199 0.000 1.059 166 V CA 0.430 62.536 62.300 -0.324 0.000 1.138 166 V CB -1.240 30.223 31.823 -0.600 0.000 0.940 166 V HN 0.556 nan 8.190 nan 0.000 0.489 167 F N 2.878 122.851 119.950 0.039 0.000 3.018 167 F HA -0.189 4.296 4.527 -0.070 0.000 0.287 167 F C 1.368 177.196 175.800 0.046 0.000 0.813 167 F CA 1.280 59.290 58.000 0.016 0.000 1.209 167 F CB -2.585 36.391 39.000 -0.040 0.000 1.321 167 F HN 0.759 nan 8.300 nan 0.000 0.477 168 T N -5.567 109.111 114.554 0.208 0.000 2.975 168 T HA 0.286 4.596 4.350 -0.067 0.000 0.257 168 T C -0.082 174.756 174.700 0.230 0.000 1.003 168 T CA 0.231 62.445 62.100 0.191 0.000 0.932 168 T CB 0.592 69.560 68.868 0.166 0.000 1.087 168 T HN 0.333 nan 8.240 nan 0.000 0.512 169 W N 2.745 124.063 121.300 0.029 0.000 3.138 169 W HA 0.597 5.215 4.660 -0.069 0.000 0.331 169 W C -2.896 173.614 176.519 -0.014 0.000 1.166 169 W CA -2.002 55.347 57.345 0.006 0.000 1.212 169 W CB 1.787 31.243 29.460 -0.007 0.000 1.399 169 W HN -0.159 nan 8.180 nan 0.000 0.514 170 P HA 0.230 nan 4.420 nan 0.000 0.277 170 P C -0.033 176.915 177.300 -0.587 0.000 1.240 170 P CA -0.062 62.125 63.100 -1.521 0.000 0.798 170 P CB 1.201 31.937 31.700 -1.606 0.000 0.979 171 T N -1.931 112.365 114.554 -0.429 0.000 2.788 171 T HA 0.127 4.437 4.350 -0.067 0.000 0.287 171 T C 1.310 175.937 174.700 -0.122 0.000 1.007 171 T CA -0.418 61.586 62.100 -0.160 0.000 1.005 171 T CB 0.841 69.678 68.868 -0.052 0.000 1.012 171 T HN 0.480 nan 8.240 nan 0.000 0.530 172 K N 0.311 120.704 120.400 -0.013 0.000 2.032 172 K HA -0.195 4.084 4.320 -0.067 0.000 0.209 172 K C 1.570 178.287 176.600 0.195 0.000 1.048 172 K CA 2.069 58.419 56.287 0.106 0.000 0.927 172 K CB -0.456 32.112 32.500 0.114 0.000 0.712 172 K HN 0.622 nan 8.250 nan 0.000 0.441 173 D N 0.372 120.837 120.400 0.109 0.000 2.149 173 D HA -0.138 4.462 4.640 -0.067 0.000 0.198 173 D C 1.514 177.880 176.300 0.110 0.000 0.990 173 D CA 1.343 55.417 54.000 0.123 0.000 0.839 173 D CB -0.410 40.435 40.800 0.074 0.000 0.948 173 D HN 0.418 nan 8.370 nan 0.000 0.460 174 N N 0.227 118.931 118.700 0.007 0.000 2.084 174 N HA -0.106 4.594 4.740 -0.067 0.000 0.190 174 N C 1.836 177.323 175.510 -0.039 0.000 1.030 174 N CA 0.687 53.707 53.050 -0.050 0.000 0.849 174 N CB 0.055 38.364 38.487 -0.296 0.000 1.012 174 N HN 0.105 nan 8.380 nan 0.000 0.423 175 R N 0.014 120.446 120.500 -0.112 0.000 2.083 175 R HA -0.140 4.159 4.340 -0.067 0.000 0.237 175 R C 1.677 177.934 176.300 -0.071 0.000 1.137 175 R CA 1.586 57.586 56.100 -0.166 0.000 0.951 175 R CB -0.318 29.804 30.300 -0.296 0.000 0.851 175 R HN 0.406 nan 8.270 nan 0.000 0.434 176 W N 0.869 122.200 121.300 0.053 0.000 2.518 176 W HA -0.030 4.592 4.660 -0.062 0.000 0.273 176 W C 2.408 178.970 176.519 0.072 0.000 1.247 176 W CA 0.188 57.572 57.345 0.065 0.000 1.288 176 W CB -0.002 29.476 29.460 0.030 0.000 1.107 176 W HN 0.052 nan 8.180 nan 0.000 0.586 177 Q N -1.065 118.885 119.800 0.249 0.000 2.119 177 Q HA -0.211 4.089 4.340 -0.067 0.000 0.201 177 Q C 1.897 177.992 176.000 0.159 0.000 0.972 177 Q CA 1.559 57.468 55.803 0.175 0.000 0.847 177 Q CB -1.180 27.650 28.738 0.152 0.000 0.903 177 Q HN 0.561 nan 8.270 nan 0.000 0.433 178 W N 1.134 122.428 121.300 -0.009 0.000 2.379 178 W HA -0.104 4.512 4.660 -0.073 0.000 0.307 178 W C 1.887 178.373 176.519 -0.055 0.000 1.200 178 W CA 0.879 58.206 57.345 -0.030 0.000 1.297 178 W CB -0.430 28.994 29.460 -0.059 0.000 1.140 178 W HN 0.056 nan 8.180 nan 0.000 0.507 179 L N 1.904 123.168 121.223 0.068 0.000 2.081 179 L HA -0.289 4.010 4.340 -0.067 0.000 0.212 179 L C 2.651 179.351 176.870 -0.285 0.000 1.080 179 L CA 2.468 57.181 54.840 -0.211 0.000 0.754 179 L CB -0.924 41.021 42.059 -0.190 0.000 0.893 179 L HN 0.196 nan 8.230 nan 0.000 0.433 180 K N -0.777 119.555 120.400 -0.113 0.000 2.362 180 K HA -0.183 4.096 4.320 -0.067 0.000 0.200 180 K C 1.362 177.879 176.600 -0.139 0.000 1.046 180 K CA 1.140 57.391 56.287 -0.059 0.000 0.952 180 K CB -0.016 32.505 32.500 0.034 0.000 0.753 180 K HN 0.252 nan 8.250 nan 0.000 0.466 181 L N 0.668 121.743 121.223 -0.248 0.000 2.906 181 L HA 0.360 4.659 4.340 -0.067 0.000 0.255 181 L C 0.301 176.947 176.870 -0.374 0.000 1.166 181 L CA -0.077 54.616 54.840 -0.246 0.000 0.977 181 L CB 0.768 42.717 42.059 -0.182 0.000 1.313 181 L HN 0.246 nan 8.230 nan 0.000 0.549 182 A N -0.222 122.252 122.820 -0.577 0.000 2.257 182 A HA 0.598 4.878 4.320 -0.067 0.000 0.289 182 A C 0.009 177.381 177.584 -0.353 0.000 1.095 182 A CA -0.314 51.302 52.037 -0.701 0.000 0.836 182 A CB 0.534 18.715 19.000 -1.365 0.000 1.111 182 A HN 0.181 nan 8.150 nan 0.000 0.497 183 K N 0.043 120.299 120.400 -0.239 0.000 2.324 183 K HA 0.570 4.850 4.320 -0.067 0.000 0.253 183 K C -1.670 174.904 176.600 -0.044 0.000 0.932 183 K CA -0.628 55.592 56.287 -0.113 0.000 0.799 183 K CB 2.321 34.778 32.500 -0.070 0.000 1.154 183 K HN 0.366 nan 8.250 nan 0.000 0.425 184 V N 2.198 122.109 119.914 -0.005 0.000 2.384 184 V HA 0.194 4.274 4.120 -0.067 0.000 0.287 184 V C 0.804 176.979 176.094 0.135 0.000 1.020 184 V CA -0.487 61.848 62.300 0.059 0.000 0.850 184 V CB 1.169 33.029 31.823 0.062 0.000 0.987 184 V HN 1.038 nan 8.190 nan 0.000 0.436 185 T N 0.948 115.588 114.554 0.143 0.000 3.040 185 T HA 0.287 4.596 4.350 -0.067 0.000 0.266 185 T C 0.029 174.843 174.700 0.189 0.000 1.005 185 T CA -0.092 62.134 62.100 0.210 0.000 0.906 185 T CB 0.738 69.674 68.868 0.113 0.000 1.082 185 T HN 0.410 nan 8.240 nan 0.000 0.531 186 V N 3.001 122.930 119.914 0.026 0.000 2.680 186 V HA 0.678 4.758 4.120 -0.067 0.000 0.309 186 V C -2.730 173.063 176.094 -0.502 0.000 1.052 186 V CA -2.684 59.467 62.300 -0.249 0.000 0.908 186 V CB 2.467 34.202 31.823 -0.147 0.000 1.001 186 V HN 0.075 nan 8.190 nan 0.000 0.431 187 P HA 0.361 nan 4.420 nan 0.000 0.274 187 P C -2.888 174.204 177.300 -0.347 0.000 1.237 187 P CA -1.675 61.006 63.100 -0.698 0.000 0.793 187 P CB 0.108 31.395 31.700 -0.687 0.000 0.977 188 P HA 0.078 nan 4.420 nan 0.000 0.274 188 P C 0.696 177.807 177.300 -0.315 0.000 1.231 188 P CA 0.493 63.311 63.100 -0.470 0.000 0.790 188 P CB 0.130 31.276 31.700 -0.923 0.000 0.951 189 G N 0.788 109.467 108.800 -0.202 0.000 2.179 189 G HA2 -0.243 3.677 3.960 -0.067 0.000 0.257 189 G HA3 -0.243 3.677 3.960 -0.067 0.000 0.257 189 G C 0.449 175.348 174.900 -0.001 0.000 1.010 189 G CA 0.346 45.487 45.100 0.069 0.000 0.736 189 G HN 0.610 nan 8.290 nan 0.000 0.513 190 V N -4.622 115.229 119.914 -0.106 0.000 3.359 190 V HA 0.572 4.652 4.120 -0.067 0.000 0.245 190 V C 0.708 176.746 176.094 -0.092 0.000 1.247 190 V CA 1.164 63.420 62.300 -0.072 0.000 1.145 190 V CB 0.267 32.037 31.823 -0.089 0.000 0.906 190 V HN 0.249 nan 8.190 nan 0.000 0.464 191 K N 1.324 121.650 120.400 -0.123 0.000 2.378 191 K HA 0.825 5.105 4.320 -0.067 0.000 0.252 191 K C -0.800 175.733 176.600 -0.112 0.000 0.931 191 K CA -0.113 56.117 56.287 -0.096 0.000 0.794 191 K CB 2.420 34.877 32.500 -0.070 0.000 1.181 191 K HN 0.448 nan 8.250 nan 0.000 0.425 192 A N 1.646 124.416 122.820 -0.083 0.000 2.301 192 A HA 0.740 5.019 4.320 -0.067 0.000 0.298 192 A C -0.754 176.832 177.584 0.003 0.000 1.185 192 A CA -0.468 51.546 52.037 -0.039 0.000 0.830 192 A CB 0.731 19.725 19.000 -0.010 0.000 1.112 192 A HN 0.706 nan 8.150 nan 0.000 0.508 193 A N 2.200 125.039 122.820 0.032 0.000 2.530 193 A HA 0.513 4.792 4.320 -0.067 0.000 0.279 193 A C -0.802 176.807 177.584 0.042 0.000 1.109 193 A CA -0.488 51.567 52.037 0.030 0.000 0.763 193 A CB 0.127 19.137 19.000 0.017 0.000 1.257 193 A HN 1.054 nan 8.150 nan 0.000 0.424 194 Y N 2.327 122.521 120.300 -0.175 0.000 2.895 194 Y HA 0.229 4.726 4.550 -0.087 0.000 0.334 194 Y C 0.772 176.609 175.900 -0.105 0.000 1.261 194 Y CA 2.204 60.078 58.100 -0.376 0.000 1.560 194 Y CB 0.443 38.673 38.460 -0.383 0.000 1.253 194 Y HN 0.719 nan 8.280 nan 0.000 0.582 195 S N 5.293 120.802 115.700 -0.318 0.000 2.619 195 S HA 0.365 4.795 4.470 -0.067 0.000 0.280 195 S C 0.013 174.535 174.600 -0.130 0.000 1.150 195 S CA -0.938 57.207 58.200 -0.092 0.000 0.978 195 S CB 0.728 63.943 63.200 0.025 0.000 1.041 195 S HN 0.837 nan 8.310 nan 0.000 0.485 196 N N 2.898 121.562 118.700 -0.061 0.000 2.220 196 N HA -0.028 4.671 4.740 -0.067 0.000 0.182 196 N C 1.717 177.213 175.510 -0.024 0.000 1.023 196 N CA 0.759 53.798 53.050 -0.020 0.000 0.856 196 N CB -0.645 37.867 38.487 0.041 0.000 0.997 196 N HN 0.591 nan 8.380 nan 0.000 0.429 197 L N 1.788 122.964 121.223 -0.078 0.000 1.997 197 L HA -0.172 4.127 4.340 -0.067 0.000 0.216 197 L C 2.106 178.901 176.870 -0.125 0.000 1.074 197 L CA 1.932 56.680 54.840 -0.154 0.000 0.763 197 L CB -1.051 40.865 42.059 -0.239 0.000 0.890 197 L HN 0.159 nan 8.230 nan 0.000 0.434 198 A N -1.919 120.854 122.820 -0.079 0.000 1.933 198 A HA -0.259 4.021 4.320 -0.067 0.000 0.218 198 A C 2.210 179.710 177.584 -0.140 0.000 1.175 198 A CA 1.917 53.896 52.037 -0.095 0.000 0.628 198 A CB -1.103 17.860 19.000 -0.061 0.000 0.814 198 A HN 0.612 nan 8.150 nan 0.000 0.444 199 Y N 0.333 120.540 120.300 -0.156 0.000 2.314 199 Y HA -0.138 4.364 4.550 -0.080 0.000 0.293 199 Y C 2.103 177.901 175.900 -0.170 0.000 1.129 199 Y CA 1.605 59.606 58.100 -0.164 0.000 1.201 199 Y CB 0.110 38.466 38.460 -0.173 0.000 0.999 199 Y HN 0.345 nan 8.280 nan 0.000 0.541 200 D N -0.186 120.189 120.400 -0.042 0.000 2.149 200 D HA -0.137 4.462 4.640 -0.067 0.000 0.201 200 D C 2.196 178.434 176.300 -0.102 0.000 0.972 200 D CA 1.021 54.954 54.000 -0.112 0.000 0.835 200 D CB -0.260 40.469 40.800 -0.118 0.000 0.966 200 D HN 0.337 nan 8.370 nan 0.000 0.476 201 L N 0.442 121.595 121.223 -0.116 0.000 2.046 201 L HA -0.175 4.124 4.340 -0.067 0.000 0.208 201 L C 2.438 179.308 176.870 -0.000 0.000 1.077 201 L CA 0.422 55.217 54.840 -0.076 0.000 0.747 201 L CB -0.346 41.590 42.059 -0.205 0.000 0.896 201 L HN 0.073 nan 8.230 nan 0.000 0.432 202 L N 0.362 121.518 121.223 -0.111 0.000 2.012 202 L HA -0.200 4.100 4.340 -0.067 0.000 0.210 202 L C 2.648 179.464 176.870 -0.090 0.000 1.073 202 L CA 2.171 56.929 54.840 -0.137 0.000 0.748 202 L CB -0.852 41.013 42.059 -0.324 0.000 0.891 202 L HN 0.162 nan 8.230 nan 0.000 0.431 203 A N -0.781 121.945 122.820 -0.157 0.000 1.908 203 A HA -0.231 4.048 4.320 -0.067 0.000 0.218 203 A C 1.956 179.493 177.584 -0.079 0.000 1.181 203 A CA 1.865 53.735 52.037 -0.278 0.000 0.627 203 A CB -0.911 17.596 19.000 -0.821 0.000 0.818 203 A HN 0.577 nan 8.150 nan 0.000 0.445 204 D N 0.263 120.669 120.400 0.009 0.000 2.123 204 D HA -0.100 4.500 4.640 -0.067 0.000 0.196 204 D C 2.174 178.536 176.300 0.103 0.000 0.992 204 D CA 1.639 55.717 54.000 0.130 0.000 0.833 204 D CB -0.479 40.568 40.800 0.411 0.000 0.954 204 D HN 0.461 nan 8.370 nan 0.000 0.455 205 A N 0.663 123.552 122.820 0.114 0.000 1.872 205 A HA -0.065 4.215 4.320 -0.067 0.000 0.214 205 A C 2.417 179.882 177.584 -0.197 0.000 1.187 205 A CA 0.710 52.763 52.037 0.026 0.000 0.614 205 A CB -0.740 18.305 19.000 0.076 0.000 0.826 205 A HN 0.181 nan 8.150 nan 0.000 0.442 206 L N -0.454 120.698 121.223 -0.119 0.000 2.042 206 L HA -0.191 4.109 4.340 -0.067 0.000 0.210 206 L C 2.907 179.756 176.870 -0.036 0.000 1.076 206 L CA 1.616 56.397 54.840 -0.099 0.000 0.749 206 L CB -0.612 41.480 42.059 0.056 0.000 0.893 206 L HN 0.516 nan 8.230 nan 0.000 0.432 207 S N -0.118 115.621 115.700 0.064 0.000 2.368 207 S HA -0.247 4.182 4.470 -0.067 0.000 0.225 207 S C 2.156 176.747 174.600 -0.014 0.000 1.030 207 S CA 1.616 59.849 58.200 0.055 0.000 0.999 207 S CB -0.084 63.178 63.200 0.103 0.000 0.844 207 S HN 0.302 nan 8.310 nan 0.000 0.459 208 R N 0.859 121.342 120.500 -0.030 0.000 2.066 208 R HA 0.137 4.437 4.340 -0.067 0.000 0.232 208 R C 2.456 178.762 176.300 0.011 0.000 1.131 208 R CA 1.527 57.620 56.100 -0.011 0.000 0.955 208 R CB -0.950 29.363 30.300 0.021 0.000 0.851 208 R HN 0.425 nan 8.270 nan 0.000 0.432 209 A N 0.184 122.950 122.820 -0.091 0.000 1.917 209 A HA -0.149 4.131 4.320 -0.067 0.000 0.219 209 A C 2.267 179.836 177.584 -0.025 0.000 1.182 209 A CA 1.979 53.965 52.037 -0.085 0.000 0.633 209 A CB -0.933 17.808 19.000 -0.432 0.000 0.819 209 A HN 0.513 nan 8.150 nan 0.000 0.448 210 A N -2.250 120.542 122.820 -0.047 0.000 2.132 210 A HA 0.405 4.685 4.320 -0.067 0.000 0.213 210 A C 1.923 179.501 177.584 -0.011 0.000 1.154 210 A CA 1.263 53.285 52.037 -0.025 0.000 0.753 210 A CB -0.843 18.137 19.000 -0.034 0.000 0.826 210 A HN 1.972 nan 8.150 nan 0.000 0.469 211 G N -0.677 108.116 108.800 -0.012 0.000 2.160 211 G HA2 -0.257 3.663 3.960 -0.067 0.000 0.251 211 G HA3 -0.257 3.663 3.960 -0.067 0.000 0.251 211 G C 0.047 174.934 174.900 -0.022 0.000 1.008 211 G CA 0.797 45.889 45.100 -0.013 0.000 0.724 211 G HN 0.605 nan 8.290 nan 0.000 0.514 212 K N -0.077 120.303 120.400 -0.032 0.000 2.385 212 K HA 0.523 4.803 4.320 -0.067 0.000 0.248 212 K C -2.738 173.794 176.600 -0.114 0.000 0.955 212 K CA -2.321 53.931 56.287 -0.058 0.000 0.816 212 K CB 2.420 34.919 32.500 -0.002 0.000 1.250 212 K HN -0.088 nan 8.250 nan 0.000 0.434 213 P HA -0.063 nan 4.420 nan 0.000 0.268 213 P C -0.085 177.168 177.300 -0.079 0.000 1.208 213 P CA 0.053 63.018 63.100 -0.226 0.000 0.777 213 P CB 0.299 31.712 31.700 -0.478 0.000 0.875 214 Y N 2.958 123.215 120.300 -0.072 0.000 2.165 214 Y HA -0.263 4.247 4.550 -0.067 0.000 0.286 214 Y C 2.313 178.226 175.900 0.022 0.000 1.155 214 Y CA 2.312 60.400 58.100 -0.020 0.000 1.164 214 Y CB -0.850 37.602 38.460 -0.014 0.000 0.978 214 Y HN 0.422 nan 8.280 nan 0.000 0.513 215 A N -0.457 122.432 122.820 0.114 0.000 1.940 215 A HA -0.261 4.018 4.320 -0.067 0.000 0.219 215 A C 1.957 179.606 177.584 0.108 0.000 1.176 215 A CA 2.071 54.173 52.037 0.109 0.000 0.631 215 A CB -1.218 17.882 19.000 0.168 0.000 0.814 215 A HN 0.771 nan 8.150 nan 0.000 0.446 216 H N -0.850 118.175 119.070 -0.075 0.000 2.389 216 H HA -0.015 4.500 4.556 -0.067 0.000 0.299 216 H C 2.000 177.248 175.328 -0.134 0.000 1.081 216 H CA 1.077 57.076 56.048 -0.081 0.000 1.345 216 H CB -0.087 29.645 29.762 -0.051 0.000 1.393 216 H HN 0.391 nan 8.280 nan 0.000 0.520 217 L N 0.283 121.447 121.223 -0.098 0.000 2.027 217 L HA -0.191 4.108 4.340 -0.067 0.000 0.206 217 L C 2.559 179.282 176.870 -0.245 0.000 1.074 217 L CA 0.516 55.227 54.840 -0.214 0.000 0.745 217 L CB -0.236 41.597 42.059 -0.377 0.000 0.898 217 L HN 0.211 nan 8.230 nan 0.000 0.433 218 L N 0.080 121.093 121.223 -0.350 0.000 2.042 218 L HA -0.229 4.071 4.340 -0.067 0.000 0.210 218 L C 2.708 179.521 176.870 -0.095 0.000 1.076 218 L CA 1.726 56.434 54.840 -0.219 0.000 0.749 218 L CB -0.627 41.328 42.059 -0.173 0.000 0.893 218 L HN 0.140 nan 8.230 nan 0.000 0.432 219 R N -0.743 119.713 120.500 -0.074 0.000 2.062 219 R HA -0.152 4.148 4.340 -0.067 0.000 0.231 219 R C 1.826 178.096 176.300 -0.050 0.000 1.136 219 R CA 1.933 58.002 56.100 -0.052 0.000 0.948 219 R CB -0.295 29.968 30.300 -0.063 0.000 0.845 219 R HN 0.417 nan 8.270 nan 0.000 0.430 220 D N 0.081 120.447 120.400 -0.057 0.000 2.162 220 D HA -0.081 4.519 4.640 -0.067 0.000 0.203 220 D C 1.649 177.926 176.300 -0.038 0.000 0.967 220 D CA 0.942 54.915 54.000 -0.046 0.000 0.840 220 D CB 0.095 40.870 40.800 -0.041 0.000 0.972 220 D HN 0.091 nan 8.370 nan 0.000 0.482 221 K N -0.103 120.271 120.400 -0.044 0.000 2.262 221 K HA 0.201 4.480 4.320 -0.067 0.000 0.200 221 K C 1.922 178.522 176.600 -0.000 0.000 1.049 221 K CA 0.264 56.535 56.287 -0.027 0.000 0.979 221 K CB 0.929 33.410 32.500 -0.032 0.000 0.773 221 K HN 0.265 nan 8.250 nan 0.000 0.474 222 I N -0.548 120.028 120.570 0.010 0.000 3.674 222 I HA -0.092 4.038 4.170 -0.067 0.000 0.248 222 I C 2.199 178.345 176.117 0.049 0.000 1.134 222 I CA 0.701 62.041 61.300 0.066 0.000 1.519 222 I CB -0.265 37.810 38.000 0.125 0.000 1.598 222 I HN -0.000 nan 8.210 nan 0.000 0.442 223 T N -0.004 114.565 114.554 0.024 0.000 2.812 223 T HA 0.025 4.335 4.350 -0.067 0.000 0.264 223 T C 1.951 176.662 174.700 0.017 0.000 1.042 223 T CA 1.061 63.175 62.100 0.024 0.000 1.140 223 T CB -0.358 68.513 68.868 0.005 0.000 0.870 223 T HN 0.257 nan 8.240 nan 0.000 0.445 224 A N 2.999 125.819 122.820 -0.001 0.000 1.873 224 A HA 0.138 4.418 4.320 -0.067 0.000 0.215 224 A C 0.559 178.145 177.584 0.003 0.000 1.186 224 A CA 1.187 53.222 52.037 -0.003 0.000 0.616 224 A CB -1.657 17.330 19.000 -0.021 0.000 0.823 224 A HN 0.522 nan 8.150 nan 0.000 0.442 225 P HA -0.061 nan 4.420 nan 0.000 0.222 225 P C 0.973 178.271 177.300 -0.005 0.000 1.147 225 P CA 0.807 63.900 63.100 -0.012 0.000 0.790 225 P CB -0.030 31.652 31.700 -0.029 0.000 0.780 226 L N -2.741 118.478 121.223 -0.007 0.000 2.607 226 L HA 0.300 4.600 4.340 -0.067 0.000 0.228 226 L C 1.155 178.126 176.870 0.169 0.000 1.123 226 L CA 0.052 54.879 54.840 -0.021 0.000 0.890 226 L CB -0.776 41.165 42.059 -0.197 0.000 1.103 226 L HN 0.074 nan 8.230 nan 0.000 0.468 230 N N 1.470 120.181 118.700 0.019 0.000 2.275 230 N HA 0.132 4.832 4.740 -0.067 0.000 0.236 230 N C -0.868 174.652 175.510 0.017 0.000 1.154 230 N CA 0.107 53.165 53.050 0.014 0.000 0.866 230 N CB 1.363 39.861 38.487 0.019 0.000 1.093 230 N HN 0.134 nan 8.380 nan 0.000 0.515 231 T N 0.313 114.874 114.554 0.012 0.000 2.788 231 T HA 0.389 4.698 4.350 -0.067 0.000 0.296 231 T C -0.068 174.641 174.700 0.014 0.000 1.009 231 T CA -0.173 61.928 62.100 0.002 0.000 0.949 231 T CB 1.921 70.770 68.868 -0.031 0.000 0.946 231 T HN -0.052 nan 8.240 nan 0.000 0.453 232 T N 2.172 116.759 114.554 0.055 0.000 2.840 232 T HA 0.461 4.770 4.350 -0.067 0.000 0.317 232 T C -0.113 174.684 174.700 0.162 0.000 1.401 232 T CA -0.641 61.504 62.100 0.075 0.000 1.028 232 T CB 0.979 69.872 68.868 0.041 0.000 1.317 232 T HN 0.384 nan 8.240 nan 0.000 0.495 233 L N 2.134 123.442 121.223 0.141 0.000 2.640 233 L HA 0.301 4.601 4.340 -0.067 0.000 0.230 233 L C 0.934 177.918 176.870 0.190 0.000 1.123 233 L CA 0.247 55.199 54.840 0.186 0.000 0.900 233 L CB 0.552 42.686 42.059 0.124 0.000 1.146 233 L HN 0.853 nan 8.230 nan 0.000 0.484 234 T N -2.587 112.030 114.554 0.105 0.000 3.504 234 T HA 0.396 4.706 4.350 -0.067 0.000 0.286 234 T C -2.667 172.013 174.700 -0.033 0.000 1.530 234 T CA -1.653 60.475 62.100 0.047 0.000 1.652 234 T CB 0.353 69.253 68.868 0.053 0.000 0.895 234 T HN -0.238 nan 8.240 nan 0.000 0.674 235 P HA 0.223 nan 4.420 nan 0.000 0.268 235 P C 0.809 178.030 177.300 -0.132 0.000 1.205 235 P CA 0.074 63.035 63.100 -0.232 0.000 0.771 235 P CB 0.570 31.945 31.700 -0.542 0.000 0.858 236 T N -1.060 113.437 114.554 -0.095 0.000 2.754 236 T HA 0.405 4.715 4.350 -0.067 0.000 0.286 236 T C 1.445 176.109 174.700 -0.061 0.000 0.997 236 T CA -0.080 61.985 62.100 -0.058 0.000 0.982 236 T CB 0.451 69.296 68.868 -0.038 0.000 1.027 236 T HN 0.318 nan 8.240 nan 0.000 0.529 237 A N -0.008 122.791 122.820 -0.036 0.000 1.902 237 A HA -0.090 4.189 4.320 -0.067 0.000 0.217 237 A C 2.309 179.878 177.584 -0.025 0.000 1.181 237 A CA 1.570 53.591 52.037 -0.026 0.000 0.623 237 A CB -1.039 17.954 19.000 -0.012 0.000 0.818 237 A HN 0.962 nan 8.150 nan 0.000 0.443 238 E N 0.082 120.269 120.200 -0.022 0.000 2.110 238 E HA -0.236 4.073 4.350 -0.067 0.000 0.193 238 E C 2.075 178.661 176.600 -0.022 0.000 0.988 238 E CA 1.653 58.043 56.400 -0.016 0.000 0.804 238 E CB -0.215 29.478 29.700 -0.012 0.000 0.745 238 E HN 0.787 nan 8.360 nan 0.000 0.458 239 Q N -0.503 119.272 119.800 -0.042 0.000 2.049 239 Q HA -0.106 4.193 4.340 -0.067 0.000 0.198 239 Q C 2.571 178.532 176.000 -0.065 0.000 0.971 239 Q CA 1.567 57.336 55.803 -0.057 0.000 0.833 239 Q CB -0.172 28.510 28.738 -0.094 0.000 0.896 239 Q HN 0.354 nan 8.270 nan 0.000 0.434 240 c N 0.746 119.293 118.600 -0.087 0.000 2.413 240 c HA -0.155 4.375 4.570 -0.067 0.000 0.276 240 c C 2.497 176.584 174.090 -0.004 0.000 1.248 240 c CA 0.889 57.176 56.329 -0.069 0.000 1.742 240 c CB -0.639 41.832 42.510 -0.066 0.000 2.017 240 c HN 0.437 nan 8.230 nan 0.000 0.481 241 K N 0.532 120.931 120.400 -0.000 0.000 2.218 241 K HA -0.130 4.150 4.320 -0.067 0.000 0.205 241 K C 1.961 178.582 176.600 0.034 0.000 1.046 241 K CA 1.360 57.658 56.287 0.018 0.000 0.933 241 K CB -0.135 32.372 32.500 0.011 0.000 0.728 241 K HN 0.482 nan 8.250 nan 0.000 0.454 242 R N -0.355 120.164 120.500 0.033 0.000 2.317 242 R HA 0.093 4.393 4.340 -0.067 0.000 0.208 242 R C 0.285 176.642 176.300 0.095 0.000 0.914 242 R CA -0.356 55.776 56.100 0.053 0.000 1.060 242 R CB -0.023 30.302 30.300 0.040 0.000 1.015 242 R HN 0.069 nan 8.270 nan 0.000 0.498 246 G N 3.857 112.539 108.800 -0.197 0.000 3.222 246 G HA2 0.699 4.619 3.960 -0.067 0.000 0.263 246 G HA3 0.699 4.619 3.960 -0.067 0.000 0.263 246 G C -1.036 173.801 174.900 -0.105 0.000 1.312 246 G CA -0.646 44.358 45.100 -0.160 0.000 0.934 246 G HN 0.271 nan 8.290 nan 0.000 0.577 247 V N 0.934 120.796 119.914 -0.088 0.000 2.572 247 V HA 0.447 4.526 4.120 -0.067 0.000 0.291 247 V C 1.473 177.534 176.094 -0.054 0.000 1.039 247 V CA 1.649 63.914 62.300 -0.058 0.000 1.055 247 V CB 0.423 32.216 31.823 -0.051 0.000 0.969 247 V HN 2.040 nan 8.190 nan 0.000 0.482 248 G N 3.650 112.428 108.800 -0.037 0.000 2.132 248 G HA2 -0.232 3.688 3.960 -0.067 0.000 0.234 248 G HA3 -0.232 3.688 3.960 -0.067 0.000 0.234 248 G C 0.326 175.219 174.900 -0.013 0.000 0.989 248 G CA 0.130 45.214 45.100 -0.028 0.000 0.676 248 G HN 0.730 nan 8.290 nan 0.000 0.522 249 S N 0.232 115.928 115.700 -0.008 0.000 2.573 249 S HA 0.594 5.024 4.470 -0.067 0.000 0.277 249 S C 0.759 175.388 174.600 0.049 0.000 1.346 249 S CA 0.615 58.837 58.200 0.036 0.000 1.034 249 S CB 1.156 64.376 63.200 0.033 0.000 0.879 249 S HN 1.575 nan 8.310 nan 0.000 0.528 250 S N 1.548 117.301 115.700 0.089 0.000 2.667 250 S HA 0.631 5.060 4.470 -0.067 0.000 0.292 250 S C -0.549 174.121 174.600 0.116 0.000 1.126 250 S CA -1.395 56.851 58.200 0.076 0.000 0.881 250 S CB 1.036 64.262 63.200 0.043 0.000 1.132 250 S HN 0.822 nan 8.310 nan 0.000 0.492 251 R N -0.868 119.690 120.500 0.097 0.000 2.623 251 R HA 0.354 4.653 4.340 -0.067 0.000 0.271 251 R C -0.139 176.254 176.300 0.155 0.000 1.043 251 R CA -0.526 55.638 56.100 0.106 0.000 1.083 251 R CB -0.291 30.055 30.300 0.077 0.000 0.974 251 R HN 0.634 nan 8.270 nan 0.000 0.436 252 c N 3.977 122.664 118.600 0.145 0.000 2.442 252 c HA 0.660 5.190 4.570 -0.067 0.000 0.362 252 c C 0.599 174.745 174.090 0.093 0.000 1.242 252 c CA 0.701 57.124 56.329 0.156 0.000 1.741 252 c CB -1.095 41.452 42.510 0.061 0.000 2.378 252 c HN 0.943 nan 8.230 nan 0.000 0.549 253 G N 4.700 113.603 108.800 0.172 0.000 2.782 253 G HA2 0.272 4.192 3.960 -0.067 0.000 0.304 253 G HA3 0.272 4.192 3.960 -0.067 0.000 0.304 253 G C -0.983 174.027 174.900 0.184 0.000 1.315 253 G CA -0.486 44.686 45.100 0.121 0.000 0.791 253 G HN 0.747 nan 8.290 nan 0.000 0.519 254 N N 0.399 119.183 118.700 0.139 0.000 2.447 254 N HA 0.124 4.824 4.740 -0.067 0.000 0.263 254 N C 0.765 176.391 175.510 0.193 0.000 1.226 254 N CA 0.940 54.081 53.050 0.152 0.000 0.906 254 N CB 0.949 39.497 38.487 0.102 0.000 1.060 254 N HN 0.583 nan 8.380 nan 0.000 0.468 255 T N -0.291 114.391 114.554 0.214 0.000 3.252 255 T HA 0.126 4.436 4.350 -0.067 0.000 0.286 255 T C 1.562 176.313 174.700 0.086 0.000 1.013 255 T CA -0.404 61.797 62.100 0.169 0.000 0.914 255 T CB -0.226 68.720 68.868 0.131 0.000 1.131 255 T HN 0.147 nan 8.240 nan 0.000 0.529 256 V N 1.497 121.464 119.914 0.089 0.000 2.568 256 V HA -0.171 3.909 4.120 -0.067 0.000 0.253 256 V C 3.093 179.198 176.094 0.019 0.000 1.072 256 V CA 2.009 64.344 62.300 0.059 0.000 1.084 256 V CB -1.268 30.598 31.823 0.072 0.000 0.676 256 V HN 0.754 nan 8.190 nan 0.000 0.469 257 A N -0.090 122.751 122.820 0.035 0.000 1.986 257 A HA -0.059 4.221 4.320 -0.067 0.000 0.220 257 A C 1.977 179.545 177.584 -0.025 0.000 1.171 257 A CA 1.935 53.975 52.037 0.005 0.000 0.640 257 A CB -0.392 18.628 19.000 0.032 0.000 0.811 257 A HN 0.701 nan 8.150 nan 0.000 0.451 258 A N -1.190 121.624 122.820 -0.010 0.000 2.708 258 A HA 0.655 4.934 4.320 -0.067 0.000 0.293 258 A C 1.656 179.144 177.584 -0.160 0.000 1.303 258 A CA 0.834 52.837 52.037 -0.056 0.000 0.949 258 A CB -0.674 18.348 19.000 0.036 0.000 1.121 258 A HN 0.884 nan 8.150 nan 0.000 0.542 259 A N -0.109 122.614 122.820 -0.161 0.000 1.958 259 A HA -0.029 4.250 4.320 -0.067 0.000 0.221 259 A C 2.146 179.528 177.584 -0.336 0.000 1.178 259 A CA 2.243 54.150 52.037 -0.217 0.000 0.642 259 A CB -0.750 18.092 19.000 -0.264 0.000 0.816 259 A HN 0.829 nan 8.150 nan 0.000 0.453 260 G N -1.333 107.255 108.800 -0.353 0.000 2.492 260 G HA2 0.067 3.986 3.960 -0.067 0.000 0.214 260 G HA3 0.067 3.986 3.960 -0.067 0.000 0.214 260 G C 1.792 176.654 174.900 -0.062 0.000 1.147 260 G CA 1.413 46.373 45.100 -0.232 0.000 0.809 260 G HN 0.840 nan 8.290 nan 0.000 0.533 261 S N -1.481 114.153 115.700 -0.111 0.000 2.499 261 S HA 0.412 4.841 4.470 -0.067 0.000 0.225 261 S C 1.691 176.166 174.600 -0.208 0.000 1.050 261 S CA 1.087 59.214 58.200 -0.121 0.000 0.928 261 S CB 0.537 63.716 63.200 -0.035 0.000 0.803 261 S HN 0.667 nan 8.310 nan 0.000 0.506 262 G N -0.144 108.446 108.800 -0.349 0.000 3.894 262 G HA2 0.309 4.228 3.960 -0.067 0.000 0.179 262 G HA3 0.309 4.228 3.960 -0.067 0.000 0.179 262 G C 0.953 175.037 174.900 -1.360 0.000 1.083 262 G CA 0.208 44.901 45.100 -0.679 0.000 0.841 262 G HN 0.558 nan 8.290 nan 0.000 0.598 263 G N 0.771 108.984 108.800 -0.979 0.000 2.679 263 G HA2 0.181 4.101 3.960 -0.067 0.000 0.212 263 G HA3 0.181 4.101 3.960 -0.067 0.000 0.212 263 G C 0.707 175.218 174.900 -0.648 0.000 1.137 263 G CA 0.035 44.599 45.100 -0.893 0.000 0.787 263 G HN 0.428 nan 8.290 nan 0.000 0.534 264 I N 1.066 121.339 120.570 -0.496 0.000 2.598 264 I HA 0.092 4.222 4.170 -0.067 0.000 0.284 264 I C -0.244 175.656 176.117 -0.361 0.000 1.140 264 I CA -0.434 60.682 61.300 -0.307 0.000 1.420 264 I CB 0.448 38.309 38.000 -0.232 0.000 1.387 264 I HN 0.024 nan 8.210 nan 0.000 0.553 265 Y N 5.065 125.275 120.300 -0.151 0.000 2.320 265 Y HA 0.437 4.948 4.550 -0.065 0.000 0.324 265 Y C 0.676 176.501 175.900 -0.126 0.000 1.190 265 Y CA 0.193 58.209 58.100 -0.140 0.000 1.215 265 Y CB 1.521 39.929 38.460 -0.087 0.000 1.221 265 Y HN 0.578 nan 8.280 nan 0.000 0.486 266 S N -0.109 115.613 115.700 0.037 0.000 2.929 266 S HA 0.738 5.168 4.470 -0.067 0.000 0.311 266 S C -0.947 173.674 174.600 0.035 0.000 1.213 266 S CA -0.265 57.936 58.200 0.001 0.000 0.908 266 S CB 1.048 64.193 63.200 -0.091 0.000 1.287 266 S HN 0.749 nan 8.310 nan 0.000 0.594 267 T N -0.634 113.941 114.554 0.035 0.000 2.883 267 T HA 0.620 4.930 4.350 -0.067 0.000 0.296 267 T C -2.572 172.188 174.700 0.101 0.000 1.117 267 T CA -1.524 60.623 62.100 0.078 0.000 1.006 267 T CB 1.078 69.986 68.868 0.066 0.000 1.191 267 T HN 0.272 nan 8.240 nan 0.000 0.508 268 P HA -0.117 nan 4.420 nan 0.000 0.216 268 P C 1.495 178.874 177.300 0.131 0.000 1.150 268 P CA 1.344 64.570 63.100 0.210 0.000 0.837 268 P CB 0.067 31.887 31.700 0.201 0.000 0.786 269 E N -0.580 119.677 120.200 0.094 0.000 2.107 269 E HA -0.101 4.208 4.350 -0.067 0.000 0.191 269 E C 0.405 177.056 176.600 0.086 0.000 0.982 269 E CA 0.626 57.071 56.400 0.076 0.000 0.809 269 E CB -0.747 28.983 29.700 0.050 0.000 0.756 269 E HN 0.167 nan 8.360 nan 0.000 0.459 273 H N 0.279 119.411 119.070 0.103 0.000 2.353 273 H HA -0.023 4.492 4.556 -0.067 0.000 0.300 273 H C 0.303 175.713 175.328 0.137 0.000 1.090 273 H CA 1.807 57.913 56.048 0.097 0.000 1.327 273 H CB -0.295 29.514 29.762 0.079 0.000 1.383 273 H HN 0.275 nan 8.280 nan 0.000 0.508 277 Q N -0.274 119.423 119.800 -0.172 0.000 2.437 277 Q HA 0.110 4.410 4.340 -0.067 0.000 0.210 277 Q C 0.596 176.315 176.000 -0.469 0.000 0.972 277 Q CA 0.948 56.526 55.803 -0.375 0.000 0.903 277 Q CB 0.012 28.395 28.738 -0.592 0.000 0.967 277 Q HN 0.431 nan 8.270 nan 0.000 0.486 278 F N -0.294 119.524 119.950 -0.220 0.000 2.776 278 F HA 0.181 4.668 4.527 -0.066 0.000 0.300 278 F C 0.627 176.348 175.800 -0.132 0.000 1.116 278 F CA 0.144 58.025 58.000 -0.198 0.000 1.375 278 F CB 0.535 39.403 39.000 -0.221 0.000 1.109 278 F HN -0.122 nan 8.300 nan 0.000 0.585 279 L N -0.087 121.160 121.223 0.041 0.000 2.385 279 L HA 0.677 4.976 4.340 -0.067 0.000 0.273 279 L C -0.032 176.839 176.870 0.002 0.000 0.990 279 L CA -1.193 53.666 54.840 0.032 0.000 0.821 279 L CB 1.615 43.709 42.059 0.058 0.000 1.279 279 L HN -0.165 nan 8.230 nan 0.000 0.412 280 A N 2.284 125.101 122.820 -0.004 0.000 2.351 280 A HA 0.717 4.996 4.320 -0.067 0.000 0.257 280 A C 0.216 177.802 177.584 0.002 0.000 1.087 280 A CA -0.023 52.008 52.037 -0.010 0.000 0.798 280 A CB 0.707 19.698 19.000 -0.014 0.000 1.033 280 A HN 0.797 nan 8.150 nan 0.000 0.488 281 S N -0.146 115.555 115.700 0.001 0.000 2.732 281 S HA 0.469 4.899 4.470 -0.067 0.000 0.293 281 S C 0.013 174.614 174.600 0.002 0.000 1.159 281 S CA -0.376 57.828 58.200 0.007 0.000 0.847 281 S CB 0.953 64.161 63.200 0.013 0.000 1.169 281 S HN 0.477 nan 8.310 nan 0.000 0.501 282 D N 0.942 121.345 120.400 0.004 0.000 2.182 282 D HA -0.049 4.551 4.640 -0.067 0.000 0.201 282 D C 0.904 177.203 176.300 -0.001 0.000 0.986 282 D CA 1.384 55.385 54.000 0.001 0.000 0.847 282 D CB -0.302 40.500 40.800 0.003 0.000 0.942 282 D HN 0.496 nan 8.370 nan 0.000 0.467 283 N N -0.748 117.952 118.700 0.000 0.000 2.254 283 N HA 0.027 4.726 4.740 -0.067 0.000 0.190 283 N C -0.339 175.169 175.510 -0.004 0.000 1.107 283 N CA 0.112 53.161 53.050 -0.001 0.000 0.869 283 N CB 0.740 39.228 38.487 0.001 0.000 0.983 283 N HN 0.062 nan 8.380 nan 0.000 0.487 284 S N -0.915 114.782 115.700 -0.005 0.000 2.549 284 S HA 0.856 5.286 4.470 -0.067 0.000 0.280 284 S C -0.665 173.922 174.600 -0.022 0.000 1.109 284 S CA -0.986 57.207 58.200 -0.012 0.000 0.905 284 S CB 2.693 65.890 63.200 -0.004 0.000 1.081 284 S HN 0.113 nan 8.310 nan 0.000 0.477 285 A N 1.762 124.561 122.820 -0.035 0.000 2.311 285 A HA 0.930 5.209 4.320 -0.067 0.000 0.334 285 A C -2.817 174.724 177.584 -0.072 0.000 1.139 285 A CA -2.098 49.911 52.037 -0.046 0.000 0.830 285 A CB -0.433 18.540 19.000 -0.046 0.000 1.234 285 A HN 0.652 nan 8.150 nan 0.000 0.483 286 P HA 0.137 nan 4.420 nan 0.000 0.268 286 P C -0.510 176.688 177.300 -0.170 0.000 1.208 286 P CA -0.136 62.880 63.100 -0.139 0.000 0.777 286 P CB 0.376 32.003 31.700 -0.121 0.000 0.875 287 K N 2.077 122.323 120.400 -0.256 0.000 2.397 287 K HA 0.047 4.327 4.320 -0.067 0.000 0.265 287 K C 1.116 177.602 176.600 -0.190 0.000 0.982 287 K CA -0.232 55.911 56.287 -0.240 0.000 0.931 287 K CB 0.688 32.987 32.500 -0.336 0.000 0.943 287 K HN 0.234 nan 8.250 nan 0.000 0.501 288 R N 0.769 121.185 120.500 -0.139 0.000 2.117 288 R HA -0.143 4.157 4.340 -0.067 0.000 0.243 288 R C 1.726 177.969 176.300 -0.095 0.000 1.143 288 R CA 2.245 58.285 56.100 -0.100 0.000 0.968 288 R CB -0.331 29.924 30.300 -0.075 0.000 0.863 288 R HN 0.910 nan 8.270 nan 0.000 0.444 289 S N -1.088 114.544 115.700 -0.113 0.000 2.593 289 S HA 0.160 4.590 4.470 -0.067 0.000 0.217 289 S C 1.733 176.282 174.600 -0.085 0.000 0.966 289 S CA 0.350 58.504 58.200 -0.076 0.000 0.914 289 S CB 0.665 63.834 63.200 -0.052 0.000 0.776 289 S HN 0.333 nan 8.310 nan 0.000 0.523 290 A N 3.298 126.022 122.820 -0.160 0.000 1.883 290 A HA -0.108 4.171 4.320 -0.067 0.000 0.217 290 A C 2.275 179.843 177.584 -0.025 0.000 1.186 290 A CA 1.421 53.369 52.037 -0.149 0.000 0.624 290 A CB -0.519 18.344 19.000 -0.229 0.000 0.822 290 A HN 0.511 nan 8.150 nan 0.000 0.444 291 K N -0.612 119.757 120.400 -0.051 0.000 2.097 291 K HA -0.111 4.168 4.320 -0.067 0.000 0.206 291 K C 2.224 178.809 176.600 -0.024 0.000 1.049 291 K CA 1.343 57.598 56.287 -0.053 0.000 0.933 291 K CB -0.230 32.233 32.500 -0.061 0.000 0.717 291 K HN 0.424 nan 8.250 nan 0.000 0.442 292 R N 1.160 121.663 120.500 0.004 0.000 2.092 292 R HA -0.093 4.207 4.340 -0.067 0.000 0.231 292 R C 2.135 178.506 176.300 0.118 0.000 1.119 292 R CA 1.128 57.259 56.100 0.051 0.000 0.970 292 R CB -0.053 30.277 30.300 0.050 0.000 0.864 292 R HN 0.315 nan 8.270 nan 0.000 0.440 293 E N 0.414 120.694 120.200 0.132 0.000 2.204 293 E HA -0.186 4.124 4.350 -0.067 0.000 0.195 293 E C 1.248 177.980 176.600 0.221 0.000 0.990 293 E CA 0.918 57.473 56.400 0.258 0.000 0.821 293 E CB 0.153 30.085 29.700 0.387 0.000 0.750 293 E HN 0.384 nan 8.360 nan 0.000 0.477 294 Q N -0.108 119.695 119.800 0.005 0.000 2.220 294 Q HA 0.257 4.556 4.340 -0.067 0.000 0.205 294 Q C -0.279 175.681 176.000 -0.067 0.000 0.865 294 Q CA -0.493 55.187 55.803 -0.206 0.000 0.960 294 Q CB 1.132 29.581 28.738 -0.483 0.000 1.097 294 Q HN 0.066 nan 8.270 nan 0.000 0.493 295 A N 1.109 123.947 122.820 0.031 0.000 2.498 295 A HA 0.254 4.534 4.320 -0.067 0.000 0.239 295 A C -0.217 177.359 177.584 -0.014 0.000 1.068 295 A CA -0.018 51.988 52.037 -0.052 0.000 0.766 295 A CB 0.214 19.163 19.000 -0.085 0.000 1.003 295 A HN 0.364 nan 8.150 nan 0.000 0.497 296 L N 1.584 122.703 121.223 -0.173 0.000 2.307 296 L HA 0.374 4.674 4.340 -0.067 0.000 0.282 296 L C -0.014 176.686 176.870 -0.283 0.000 1.051 296 L CA -0.148 54.654 54.840 -0.064 0.000 0.804 296 L CB 0.991 43.013 42.059 -0.062 0.000 1.197 296 L HN 0.918 nan 8.230 nan 0.000 0.431 297 Y N 0.995 121.297 120.300 0.004 0.000 2.526 297 Y HA 0.298 4.801 4.550 -0.078 0.000 0.265 297 Y C -0.033 175.584 175.900 -0.471 0.000 1.092 297 Y CA -0.129 57.841 58.100 -0.217 0.000 1.277 297 Y CB 0.775 39.116 38.460 -0.198 0.000 1.228 297 Y HN 0.287 nan 8.280 nan 0.000 0.507 298 F N 1.032 121.107 119.950 0.209 0.000 2.536 298 F HA 0.380 4.958 4.527 0.085 0.000 0.322 298 F C -0.346 175.532 175.800 0.130 0.000 1.144 298 F CA -1.504 56.588 58.000 0.154 0.000 0.924 298 F CB 1.194 40.293 39.000 0.164 0.000 1.181 298 F HN -0.288 nan 8.300 nan 0.000 0.438 299 Q N 2.561 122.500 119.800 0.232 0.000 2.421 299 Q HA 0.173 4.472 4.340 -0.067 0.000 0.255 299 Q C 1.553 177.674 176.000 0.202 0.000 1.013 299 Q CA -0.086 55.830 55.803 0.188 0.000 0.895 299 Q CB 0.921 29.732 28.738 0.123 0.000 1.271 299 Q HN 0.737 nan 8.270 nan 0.000 0.460 300 R N 1.474 122.074 120.500 0.166 0.000 2.103 300 R HA -0.159 4.140 4.340 -0.067 0.000 0.242 300 R C 1.768 178.135 176.300 0.111 0.000 1.142 300 R CA 1.753 57.933 56.100 0.133 0.000 0.960 300 R CB -0.528 29.835 30.300 0.105 0.000 0.858 300 R HN 0.833 nan 8.270 nan 0.000 0.439 301 G N -0.194 108.668 108.800 0.102 0.000 2.559 301 G HA2 -0.170 3.749 3.960 -0.067 0.000 0.216 301 G HA3 -0.170 3.749 3.960 -0.067 0.000 0.216 301 G C 0.571 175.529 174.900 0.097 0.000 1.126 301 G CA 0.515 45.666 45.100 0.085 0.000 0.778 301 G HN 0.346 nan 8.290 nan 0.000 0.543 302 D N -0.082 120.400 120.400 0.136 0.000 2.349 302 D HA 0.121 4.720 4.640 -0.067 0.000 0.224 302 D C 0.805 177.210 176.300 0.175 0.000 1.029 302 D CA 0.221 54.322 54.000 0.167 0.000 0.879 302 D CB 0.541 41.485 40.800 0.239 0.000 0.906 302 D HN 0.251 nan 8.370 nan 0.000 0.528 303 L N 0.052 121.351 121.223 0.126 0.000 2.334 303 L HA 0.241 4.541 4.340 -0.067 0.000 0.276 303 L C 1.447 178.340 176.870 0.038 0.000 1.014 303 L CA -0.727 54.152 54.840 0.066 0.000 0.815 303 L CB 2.808 44.883 42.059 0.027 0.000 1.268 303 L HN -0.317 nan 8.230 nan 0.000 0.428 304 V N 0.506 120.428 119.914 0.013 0.000 2.358 304 V HA -0.094 3.986 4.120 -0.067 0.000 0.246 304 V C 0.822 176.918 176.094 0.004 0.000 1.047 304 V CA 1.612 63.916 62.300 0.007 0.000 1.035 304 V CB 0.017 31.835 31.823 -0.009 0.000 0.658 304 V HN 0.918 nan 8.190 nan 0.000 0.452 305 S N -1.214 114.483 115.700 -0.005 0.000 2.565 305 S HA 0.732 5.162 4.470 -0.067 0.000 0.269 305 S C -1.502 173.094 174.600 -0.006 0.000 1.153 305 S CA -0.834 57.364 58.200 -0.003 0.000 0.835 305 S CB 2.174 65.369 63.200 -0.008 0.000 1.122 305 S HN -0.013 nan 8.310 nan 0.000 0.462 306 L N 1.512 122.737 121.223 0.003 0.000 2.410 306 L HA 0.690 4.990 4.340 -0.067 0.000 0.270 306 L C -0.388 176.481 176.870 -0.000 0.000 0.983 306 L CA -0.355 54.489 54.840 0.006 0.000 0.822 306 L CB 1.996 44.070 42.059 0.024 0.000 1.285 306 L HN 0.870 nan 8.230 nan 0.000 0.409 307 K N 2.187 122.586 120.400 -0.002 0.000 2.426 307 K HA 0.763 5.042 4.320 -0.067 0.000 0.254 307 K C -0.102 176.488 176.600 -0.017 0.000 0.936 307 K CA 0.087 56.367 56.287 -0.011 0.000 0.801 307 K CB 1.769 34.265 32.500 -0.007 0.000 1.139 307 K HN 0.798 nan 8.250 nan 0.000 0.424 311 V N 0.957 120.792 119.914 -0.133 0.000 2.392 311 V HA -0.187 3.893 4.120 -0.067 0.000 0.249 311 V C 2.251 178.291 176.094 -0.090 0.000 1.059 311 V CA 2.537 64.724 62.300 -0.188 0.000 1.051 311 V CB -0.246 31.343 31.823 -0.390 0.000 0.658 311 V HN 0.394 nan 8.190 nan 0.000 0.455 312 A N -1.377 121.423 122.820 -0.032 0.000 2.423 312 A HA 0.607 4.887 4.320 -0.067 0.000 0.246 312 A C 0.874 178.465 177.584 0.011 0.000 1.278 312 A CA 0.696 52.731 52.037 -0.003 0.000 0.903 312 A CB -0.081 18.931 19.000 0.021 0.000 0.997 312 A HN 1.022 nan 8.150 nan 0.000 0.510 313 G N -1.004 107.799 108.800 0.004 0.000 2.340 313 G HA2 0.177 4.096 3.960 -0.067 0.000 0.527 313 G HA3 0.177 4.096 3.960 -0.067 0.000 0.527 313 G C -0.635 174.269 174.900 0.006 0.000 1.381 313 G CA -0.447 44.656 45.100 0.004 0.000 1.001 313 G HN 0.504 nan 8.290 nan 0.000 0.626 314 Q N 0.116 119.917 119.800 0.001 0.000 2.263 314 Q HA 0.464 4.763 4.340 -0.067 0.000 0.289 314 Q C 0.668 176.678 176.000 0.016 0.000 1.061 314 Q CA 0.450 56.257 55.803 0.007 0.000 0.927 314 Q CB 0.464 29.205 28.738 0.005 0.000 1.154 314 Q HN 1.562 nan 8.270 nan 0.000 0.378 315 A N 4.830 127.674 122.820 0.040 0.000 2.396 315 A HA 0.091 4.370 4.320 -0.067 0.000 0.279 315 A C -0.056 177.580 177.584 0.087 0.000 1.165 315 A CA -0.441 51.641 52.037 0.075 0.000 0.824 315 A CB 0.314 19.377 19.000 0.106 0.000 1.100 315 A HN 0.943 nan 8.150 nan 0.000 0.516 316 D N 1.276 121.729 120.400 0.088 0.000 2.327 316 D HA 0.311 4.911 4.640 -0.067 0.000 0.205 316 D C 0.586 177.021 176.300 0.224 0.000 0.989 316 D CA 1.475 55.552 54.000 0.128 0.000 0.873 316 D CB 0.584 41.436 40.800 0.086 0.000 0.955 316 D HN 0.690 nan 8.370 nan 0.000 0.515 317 A N 0.320 123.314 122.820 0.289 0.000 2.594 317 A HA 0.607 4.886 4.320 -0.067 0.000 0.295 317 A C -1.514 176.264 177.584 0.323 0.000 1.071 317 A CA -0.612 51.608 52.037 0.304 0.000 0.685 317 A CB 1.151 20.328 19.000 0.295 0.000 1.285 317 A HN 0.019 nan 8.150 nan 0.000 0.405 318 L N 2.086 123.516 121.223 0.345 0.000 2.296 318 L HA 0.665 4.965 4.340 -0.067 0.000 0.286 318 L C 0.897 178.023 176.870 0.427 0.000 1.023 318 L CA -0.473 54.599 54.840 0.386 0.000 0.812 318 L CB 1.657 43.953 42.059 0.395 0.000 1.223 318 L HN 0.952 nan 8.230 nan 0.000 0.421 319 G N 2.976 112.031 108.800 0.425 0.000 2.890 319 G HA2 0.568 4.487 3.960 -0.067 0.000 0.189 319 G HA3 0.568 4.487 3.960 -0.067 0.000 0.189 319 G C -0.363 174.792 174.900 0.425 0.000 1.342 319 G CA -0.819 44.556 45.100 0.458 0.000 1.026 319 G HN 0.426 nan 8.290 nan 0.000 0.579 320 L N 1.488 122.966 121.223 0.424 0.000 2.375 320 L HA 0.395 4.694 4.340 -0.067 0.000 0.276 320 L C 1.531 178.613 176.870 0.353 0.000 1.162 320 L CA 0.543 55.568 54.840 0.308 0.000 0.991 320 L CB 0.088 42.307 42.059 0.267 0.000 1.315 320 L HN 1.038 nan 8.230 nan 0.000 0.431 321 G N 1.444 110.420 108.800 0.294 0.000 2.779 321 G HA2 -0.320 3.599 3.960 -0.067 0.000 0.230 321 G HA3 -0.320 3.599 3.960 -0.067 0.000 0.230 321 G C 0.085 175.087 174.900 0.169 0.000 1.243 321 G CA -0.142 45.058 45.100 0.166 0.000 0.769 321 G HN 0.495 nan 8.290 nan 0.000 0.516 322 W N 0.704 122.126 121.300 0.203 0.000 2.170 322 W HA 0.493 5.108 4.660 -0.075 0.000 0.342 322 W C 0.416 177.064 176.519 0.215 0.000 1.294 322 W CA -0.085 57.367 57.345 0.179 0.000 1.246 322 W CB 0.721 30.269 29.460 0.146 0.000 1.156 322 W HN 0.222 nan 8.180 nan 0.000 0.572 323 V N 3.438 123.639 119.914 0.479 0.000 2.588 323 V HA 0.276 4.356 4.120 -0.067 0.000 0.304 323 V C -0.770 175.548 176.094 0.374 0.000 1.042 323 V CA -1.149 61.376 62.300 0.374 0.000 0.877 323 V CB 1.191 33.178 31.823 0.273 0.000 0.996 323 V HN 0.429 nan 8.190 nan 0.000 0.425 327 P HA 0.351 nan 4.420 nan 0.000 0.264 327 P C -0.930 176.365 177.300 -0.008 0.000 1.193 327 P CA 0.474 63.569 63.100 -0.009 0.000 0.763 327 P CB 0.215 31.933 31.700 0.029 0.000 0.810 328 K N 1.620 122.014 120.400 -0.010 0.000 2.568 328 K HA 0.724 5.003 4.320 -0.067 0.000 0.273 328 K C -0.214 176.387 176.600 0.001 0.000 0.951 328 K CA -0.743 55.543 56.287 -0.003 0.000 0.854 328 K CB 1.412 33.907 32.500 -0.008 0.000 1.424 328 K HN 0.365 nan 8.250 nan 0.000 0.427 329 A N 1.683 124.506 122.820 0.005 0.000 5.218 329 A HA -0.268 4.012 4.320 -0.067 0.000 0.318 329 A C 0.145 177.736 177.584 0.010 0.000 1.887 329 A CA 1.703 53.744 52.037 0.007 0.000 0.712 329 A CB -1.955 17.048 19.000 0.006 0.000 1.343 329 A HN 0.960 nan 8.150 nan 0.000 0.377 330 D N 0.357 120.764 120.400 0.011 0.000 2.463 330 D HA 0.457 5.056 4.640 -0.067 0.000 0.224 330 D C -0.207 176.101 176.300 0.013 0.000 1.174 330 D CA 0.224 54.233 54.000 0.015 0.000 0.829 330 D CB 0.023 40.836 40.800 0.021 0.000 0.993 330 D HN 0.439 nan 8.370 nan 0.000 0.497 331 L N 1.961 123.189 121.223 0.008 0.000 2.325 331 L HA 0.429 4.728 4.340 -0.067 0.000 0.278 331 L C -2.140 174.732 176.870 0.004 0.000 1.023 331 L CA -1.798 53.044 54.840 0.004 0.000 0.811 331 L CB 2.024 44.084 42.059 0.001 0.000 1.249 331 L HN -0.254 nan 8.230 nan 0.000 0.431 332 P HA 0.132 nan 4.420 nan 0.000 0.277 332 P C -0.260 177.044 177.300 0.007 0.000 1.271 332 P CA -0.382 62.728 63.100 0.017 0.000 0.795 332 P CB 0.647 32.362 31.700 0.024 0.000 1.101 333 G N 0.345 109.168 108.800 0.038 0.000 2.343 333 G HA2 0.434 4.353 3.960 -0.067 0.000 0.254 333 G HA3 0.434 4.353 3.960 -0.067 0.000 0.254 333 G C -0.146 174.795 174.900 0.069 0.000 1.277 333 G CA -0.253 44.868 45.100 0.035 0.000 0.909 333 G HN 0.373 nan 8.290 nan 0.000 0.502 337 K N 0.002 120.444 120.400 0.070 0.000 2.543 337 K HA 0.677 4.957 4.320 -0.067 0.000 0.255 337 K C -1.450 175.280 176.600 0.217 0.000 0.934 337 K CA 0.167 56.486 56.287 0.054 0.000 0.810 337 K CB 2.180 34.558 32.500 -0.203 0.000 1.315 337 K HN 0.942 nan 8.250 nan 0.000 0.433 338 T N -0.348 114.336 114.554 0.217 0.000 2.944 338 T HA 0.909 5.218 4.350 -0.067 0.000 0.284 338 T C 0.176 174.919 174.700 0.073 0.000 1.010 338 T CA -0.598 61.656 62.100 0.256 0.000 1.025 338 T CB 1.683 70.489 68.868 -0.104 0.000 1.079 338 T HN 0.658 nan 8.240 nan 0.000 0.516 339 G N -1.389 107.487 108.800 0.127 0.000 2.742 339 G HA2 0.667 4.587 3.960 -0.067 0.000 0.296 339 G HA3 0.667 4.587 3.960 -0.067 0.000 0.296 339 G C -0.876 174.103 174.900 0.132 0.000 1.436 339 G CA -0.545 44.602 45.100 0.079 0.000 0.928 339 G HN 1.106 nan 8.290 nan 0.000 0.520 340 G N -1.276 107.582 108.800 0.096 0.000 2.753 340 G HA2 0.925 4.844 3.960 -0.067 0.000 0.297 340 G HA3 0.925 4.844 3.960 -0.067 0.000 0.297 340 G C -0.464 174.536 174.900 0.168 0.000 1.430 340 G CA 0.149 45.333 45.100 0.139 0.000 1.040 340 G HN 1.740 nan 8.290 nan 0.000 0.530 341 G N -1.034 107.887 108.800 0.203 0.000 2.443 341 G HA2 0.579 4.499 3.960 -0.067 0.000 0.303 341 G HA3 0.579 4.499 3.960 -0.067 0.000 0.303 341 G C 0.543 175.533 174.900 0.149 0.000 1.613 341 G CA 0.767 45.928 45.100 0.102 0.000 0.879 341 G HN 2.152 nan 8.290 nan 0.000 0.632 342 G N -0.602 108.194 108.800 -0.007 0.000 2.341 342 G HA2 0.283 4.203 3.960 -0.067 0.000 0.292 342 G HA3 0.283 4.203 3.960 -0.067 0.000 0.292 342 G C 1.834 176.830 174.900 0.159 0.000 1.021 342 G CA 1.654 46.801 45.100 0.079 0.000 0.905 342 G HN 2.858 nan 8.290 nan 0.000 0.508 343 G N -2.657 106.184 108.800 0.069 0.000 2.175 343 G HA2 -0.181 3.739 3.960 -0.067 0.000 0.244 343 G HA3 -0.181 3.739 3.960 -0.067 0.000 0.244 343 G C 0.260 175.064 174.900 -0.161 0.000 0.982 343 G CA 0.390 45.455 45.100 -0.058 0.000 0.641 343 G HN 1.156 nan 8.290 nan 0.000 0.527 344 F N 1.183 121.173 119.950 0.066 0.000 2.422 344 F HA 0.739 5.225 4.527 -0.068 0.000 0.333 344 F C 0.874 176.735 175.800 0.102 0.000 1.095 344 F CA -0.880 57.171 58.000 0.085 0.000 1.038 344 F CB 1.397 40.462 39.000 0.108 0.000 1.156 344 F HN 0.235 nan 8.300 nan 0.000 0.483 345 I N 0.087 120.815 120.570 0.264 0.000 2.569 345 I HA 0.850 4.980 4.170 -0.067 0.000 0.296 345 I C -0.805 175.456 176.117 0.239 0.000 1.028 345 I CA -0.608 60.865 61.300 0.288 0.000 1.082 345 I CB 2.223 40.396 38.000 0.289 0.000 1.264 345 I HN 0.580 nan 8.210 nan 0.000 0.429 346 T N 1.207 115.951 114.554 0.316 0.000 2.896 346 T HA 0.706 5.015 4.350 -0.067 0.000 0.297 346 T C -1.133 173.777 174.700 0.350 0.000 1.108 346 T CA -0.668 61.551 62.100 0.197 0.000 1.004 346 T CB 2.222 71.226 68.868 0.227 0.000 1.159 346 T HN 0.788 nan 8.240 nan 0.000 0.499 352 P HA -0.157 nan 4.420 nan 0.000 0.216 352 P C 1.235 178.523 177.300 -0.019 0.000 1.150 352 P CA 1.532 64.612 63.100 -0.034 0.000 0.843 352 P CB 0.356 32.009 31.700 -0.078 0.000 0.787 353 E N -0.667 119.523 120.200 -0.017 0.000 2.409 353 E HA -0.104 4.206 4.350 -0.067 0.000 0.198 353 E C 1.286 177.884 176.600 -0.002 0.000 1.024 353 E CA 0.903 57.295 56.400 -0.013 0.000 0.861 353 E CB -0.577 29.116 29.700 -0.012 0.000 0.788 353 E HN 0.246 nan 8.360 nan 0.000 0.521 354 K N 0.295 120.698 120.400 0.005 0.000 2.374 354 K HA 0.166 4.445 4.320 -0.067 0.000 0.202 354 K C -0.264 176.345 176.600 0.014 0.000 1.040 354 K CA -0.179 56.115 56.287 0.011 0.000 1.085 354 K CB 0.410 32.920 32.500 0.016 0.000 0.873 354 K HN 0.007 nan 8.250 nan 0.000 0.539 355 N N 0.970 119.677 118.700 0.012 0.000 2.758 355 N HA -0.204 4.496 4.740 -0.067 0.000 0.248 355 N C -0.737 174.791 175.510 0.030 0.000 1.076 355 N CA 0.784 53.846 53.050 0.020 0.000 0.696 355 N CB -1.560 36.937 38.487 0.017 0.000 0.979 355 N HN 0.306 nan 8.380 nan 0.000 0.550 356 I N -0.206 120.382 120.570 0.031 0.000 2.498 356 I HA 0.639 4.769 4.170 -0.067 0.000 0.290 356 I C 0.662 176.806 176.117 0.045 0.000 1.032 356 I CA -0.662 60.661 61.300 0.038 0.000 1.073 356 I CB 2.222 40.240 38.000 0.030 0.000 1.251 356 I HN 0.124 nan 8.210 nan 0.000 0.426 357 G N 4.744 113.583 108.800 0.064 0.000 2.706 357 G HA2 0.700 4.620 3.960 -0.067 0.000 0.297 357 G HA3 0.700 4.620 3.960 -0.067 0.000 0.297 357 G C -1.865 173.095 174.900 0.100 0.000 1.403 357 G CA -0.436 44.713 45.100 0.081 0.000 0.954 357 G HN 0.308 nan 8.290 nan 0.000 0.500 358 V N 1.405 121.378 119.914 0.099 0.000 2.577 358 V HA 0.628 4.707 4.120 -0.067 0.000 0.303 358 V C -1.351 174.846 176.094 0.170 0.000 1.042 358 V CA -0.725 61.644 62.300 0.116 0.000 0.872 358 V CB 1.624 33.484 31.823 0.063 0.000 0.998 358 V HN 0.752 nan 8.190 nan 0.000 0.423 359 F N 5.565 125.554 119.950 0.065 0.000 2.520 359 F HA 0.865 5.350 4.527 -0.070 0.000 0.322 359 F C -0.839 175.019 175.800 0.096 0.000 1.103 359 F CA -0.823 57.220 58.000 0.072 0.000 0.926 359 F CB 1.865 40.927 39.000 0.103 0.000 1.154 359 F HN 0.358 nan 8.300 nan 0.000 0.453 360 V N 7.425 126.883 119.914 -0.759 0.000 2.841 360 V HA 0.825 4.904 4.120 -0.067 0.000 0.310 360 V C -2.091 173.563 176.094 -0.733 0.000 1.090 360 V CA -0.615 61.345 62.300 -0.566 0.000 0.930 360 V CB 2.055 33.778 31.823 -0.167 0.000 1.014 360 V HN 0.823 nan 8.190 nan 0.000 0.425 361 V N 6.648 126.314 119.914 -0.414 0.000 2.709 361 V HA 0.864 4.943 4.120 -0.067 0.000 0.308 361 V C -1.420 174.690 176.094 0.026 0.000 1.062 361 V CA -0.136 62.080 62.300 -0.141 0.000 0.901 361 V CB 2.186 34.026 31.823 0.028 0.000 1.003 361 V HN 0.827 nan 8.190 nan 0.000 0.425 362 V N 4.894 124.851 119.914 0.071 0.000 2.760 362 V HA 0.537 4.617 4.120 -0.067 0.000 0.309 362 V C -0.047 176.040 176.094 -0.011 0.000 1.077 362 V CA -0.288 62.035 62.300 0.038 0.000 0.910 362 V CB 2.771 34.580 31.823 -0.023 0.000 1.008 362 V HN 1.053 nan 8.190 nan 0.000 0.424 363 T N 2.678 117.171 114.554 -0.102 0.000 2.817 363 T HA 0.548 4.858 4.350 -0.067 0.000 0.293 363 T C 0.024 174.631 174.700 -0.155 0.000 0.964 363 T CA -0.694 61.241 62.100 -0.276 0.000 1.085 363 T CB 0.659 69.316 68.868 -0.351 0.000 0.921 363 T HN 0.551 nan 8.240 nan 0.000 0.502 364 R N 1.907 122.317 120.500 -0.150 0.000 2.594 364 R HA 0.434 4.733 4.340 -0.067 0.000 0.272 364 R C 0.915 177.160 176.300 -0.092 0.000 1.074 364 R CA -0.438 55.604 56.100 -0.095 0.000 1.105 364 R CB 0.664 30.925 30.300 -0.065 0.000 1.008 364 R HN 0.925 nan 8.270 nan 0.000 0.472 365 S N 0.787 116.436 115.700 -0.084 0.000 2.758 365 S HA 0.099 4.528 4.470 -0.067 0.000 0.292 365 S C 0.958 175.523 174.600 -0.058 0.000 1.131 365 S CA -0.885 57.273 58.200 -0.070 0.000 0.997 365 S CB 1.500 64.655 63.200 -0.074 0.000 1.111 365 S HN 0.515 nan 8.310 nan 0.000 0.552 366 Q N -0.145 119.626 119.800 -0.048 0.000 2.112 366 Q HA -0.109 4.190 4.340 -0.067 0.000 0.206 366 Q C 1.884 177.860 176.000 -0.040 0.000 0.987 366 Q CA 1.801 57.580 55.803 -0.040 0.000 0.858 366 Q CB -0.901 27.817 28.738 -0.034 0.000 0.905 366 Q HN 0.807 nan 8.270 nan 0.000 0.420 367 L N -1.873 119.323 121.223 -0.046 0.000 2.591 367 L HA 0.235 4.534 4.340 -0.067 0.000 0.228 367 L C 0.585 177.425 176.870 -0.050 0.000 1.133 367 L CA 0.153 54.967 54.840 -0.045 0.000 0.880 367 L CB -0.805 41.226 42.059 -0.046 0.000 1.033 367 L HN -0.285 nan 8.230 nan 0.000 0.450 368 T N 2.329 116.849 114.554 -0.055 0.000 2.831 368 T HA 0.058 4.367 4.350 -0.067 0.000 0.291 368 T C 0.167 174.848 174.700 -0.032 0.000 0.981 368 T CA 0.378 62.443 62.100 -0.059 0.000 1.174 368 T CB 0.115 68.946 68.868 -0.061 0.000 0.929 368 T HN 0.357 nan 8.240 nan 0.000 0.532 369 K N 3.488 123.866 120.400 -0.038 0.000 2.274 369 K HA 0.289 4.568 4.320 -0.067 0.000 0.262 369 K C 0.733 177.331 176.600 -0.003 0.000 0.961 369 K CA -0.827 55.456 56.287 -0.007 0.000 0.833 369 K CB 0.551 33.040 32.500 -0.019 0.000 1.102 369 K HN 0.445 nan 8.250 nan 0.000 0.436 370 F N 3.335 123.234 119.950 -0.086 0.000 2.065 370 F HA -0.301 4.189 4.527 -0.061 0.000 0.298 370 F C 2.129 177.847 175.800 -0.136 0.000 1.112 370 F CA 2.629 60.566 58.000 -0.105 0.000 1.212 370 F CB -0.056 38.877 39.000 -0.111 0.000 0.975 370 F HN 0.718 nan 8.300 nan 0.000 0.476 371 S N -0.042 115.702 115.700 0.075 0.000 2.474 371 S HA -0.081 4.348 4.470 -0.067 0.000 0.235 371 S C 0.931 175.447 174.600 -0.140 0.000 0.997 371 S CA 0.169 58.345 58.200 -0.039 0.000 0.949 371 S CB -0.870 62.344 63.200 0.023 0.000 0.766 371 S HN 0.321 nan 8.310 nan 0.000 0.517 375 D N 2.776 123.065 120.400 -0.186 0.000 2.149 375 D HA 0.067 4.667 4.640 -0.067 0.000 0.198 375 D C 2.032 178.315 176.300 -0.027 0.000 0.990 375 D CA 1.868 55.823 54.000 -0.075 0.000 0.839 375 D CB -0.940 39.829 40.800 -0.052 0.000 0.948 375 D HN 0.606 nan 8.370 nan 0.000 0.460 376 G N 0.611 109.397 108.800 -0.022 0.000 2.418 376 G HA2 -0.195 3.725 3.960 -0.067 0.000 0.217 376 G HA3 -0.195 3.725 3.960 -0.067 0.000 0.217 376 G C 1.886 176.788 174.900 0.004 0.000 1.158 376 G CA 0.674 45.802 45.100 0.048 0.000 0.771 376 G HN 0.235 nan 8.290 nan 0.000 0.545 377 V N 1.620 121.548 119.914 0.024 0.000 2.343 377 V HA -0.201 3.879 4.120 -0.067 0.000 0.247 377 V C 2.676 178.792 176.094 0.036 0.000 1.051 377 V CA 1.891 64.231 62.300 0.066 0.000 1.036 377 V CB -0.467 31.503 31.823 0.246 0.000 0.654 377 V HN 0.322 nan 8.190 nan 0.000 0.451 378 N N 0.090 118.842 118.700 0.086 0.000 2.120 378 N HA -0.194 4.505 4.740 -0.067 0.000 0.188 378 N C 1.922 177.403 175.510 -0.047 0.000 1.024 378 N CA 1.409 54.495 53.050 0.061 0.000 0.852 378 N CB -0.336 38.201 38.487 0.083 0.000 1.003 378 N HN 0.601 nan 8.380 nan 0.000 0.424 379 Q N 0.063 119.804 119.800 -0.098 0.000 2.119 379 Q HA -0.068 4.232 4.340 -0.067 0.000 0.201 379 Q C 2.021 177.707 176.000 -0.523 0.000 0.972 379 Q CA 0.673 56.368 55.803 -0.179 0.000 0.847 379 Q CB -0.120 28.606 28.738 -0.020 0.000 0.903 379 Q HN 0.220 nan 8.270 nan 0.000 0.433 380 L N 0.063 120.841 121.223 -0.742 0.000 2.017 380 L HA -0.143 4.156 4.340 -0.067 0.000 0.208 380 L C 2.070 178.750 176.870 -0.317 0.000 1.073 380 L CA 1.483 55.828 54.840 -0.826 0.000 0.745 380 L CB -0.563 41.215 42.059 -0.469 0.000 0.894 380 L HN -0.025 nan 8.230 nan 0.000 0.432 381 V N 0.411 120.224 119.914 -0.167 0.000 2.332 381 V HA -0.330 3.749 4.120 -0.067 0.000 0.248 381 V C 2.862 178.923 176.094 -0.054 0.000 1.055 381 V CA 1.716 63.976 62.300 -0.066 0.000 1.038 381 V CB -1.459 30.354 31.823 -0.017 0.000 0.651 381 V HN 0.649 nan 8.190 nan 0.000 0.450 382 A N -0.171 122.607 122.820 -0.070 0.000 1.908 382 A HA -0.282 3.998 4.320 -0.067 0.000 0.218 382 A C 2.202 179.776 177.584 -0.017 0.000 1.181 382 A CA 2.198 54.215 52.037 -0.032 0.000 0.627 382 A CB -0.501 18.484 19.000 -0.025 0.000 0.818 382 A HN 0.565 nan 8.150 nan 0.000 0.445 383 E N 0.052 120.226 120.200 -0.043 0.000 2.106 383 E HA -0.067 4.243 4.350 -0.067 0.000 0.192 383 E C 1.827 178.445 176.600 0.030 0.000 0.984 383 E CA 0.988 57.405 56.400 0.029 0.000 0.806 383 E CB -0.367 29.399 29.700 0.110 0.000 0.750 383 E HN 0.598 nan 8.360 nan 0.000 0.458 384 L N 0.061 121.286 121.223 0.003 0.000 2.093 384 L HA -0.126 4.173 4.340 -0.067 0.000 0.208 384 L C 2.430 179.314 176.870 0.023 0.000 1.085 384 L CA 1.224 56.077 54.840 0.021 0.000 0.755 384 L CB -0.571 41.496 42.059 0.014 0.000 0.904 384 L HN 0.213 nan 8.230 nan 0.000 0.435 385 V N -3.100 116.824 119.914 0.016 0.000 2.970 385 V HA -0.083 3.996 4.120 -0.067 0.000 0.260 385 V C 1.419 177.527 176.094 0.023 0.000 1.100 385 V CA 0.507 62.819 62.300 0.020 0.000 1.122 385 V CB -0.858 30.976 31.823 0.018 0.000 0.721 385 V HN 0.255 nan 8.190 nan 0.000 0.483 386 K N 0.000 120.416 120.400 0.027 0.000 2.780 386 K HA 0.000 4.280 4.320 -0.067 0.000 0.191 386 K CA 0.000 56.305 56.287 0.029 0.000 0.838 386 K CB 0.000 32.522 32.500 0.037 0.000 1.064 386 K HN 0.000 nan 8.250 nan 0.000 0.543