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 2w5o_1_A DATA FIRST_RESID 22 DATA SEQUENCE GKTFSNVEIF DPPTNYRDPQ VLYARPLELS DGTLLGTWEN YSPEPPNVWF DATA SEQUENCE PIVKSKDGGK TWKEISKVKD TQNNWGLRYQ PQLYELPRAF GKYPKGTVLC DATA SEQUENCE SGSSIPSDLS ETLIEVYASR DKGYTWEFVS HVALGGEALP NPGLTPVWEP DATA SEQUENCE FLXTYKEKLI LYYSDQRDNA THSQKLVHQT TTDLKKWSKV VDDTKYADYY DATA SEQUENCE ARPGXPTVAK LPNNEYIYVY EYGGGPNPPA GSDYWFPVYY RLSKDPQKFL DATA SEQUENCE NKAHHQIVSN DGTTPAGSPY VVWTPYGGKN GTIVVSCGTR SEIFTNQALG DATA SEQUENCE DASAWKKWDV PQPTAYTRSL LTFQKDPDLL XIXGAGILPP AGGKNTVSAS DATA SEQUENCE VVRLSEVXK 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.875 3.960 -0.142 0.000 0.244 22 G C 0.000 174.893 174.900 -0.011 0.000 0.946 22 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 23 K N -0.112 120.255 120.400 -0.056 0.000 2.352 23 K HA 0.116 4.351 4.320 -0.142 0.000 0.194 23 K C 1.401 177.937 176.600 -0.106 0.000 1.038 23 K CA 0.778 57.007 56.287 -0.097 0.000 1.023 23 K CB 0.587 32.964 32.500 -0.206 0.000 0.840 23 K HN 0.735 nan 8.250 nan 0.000 0.519 24 T N -0.016 114.478 114.554 -0.101 0.000 2.922 24 T HA 0.590 4.855 4.350 -0.142 0.000 0.285 24 T C -0.020 174.677 174.700 -0.005 0.000 1.005 24 T CA -0.752 61.240 62.100 -0.181 0.000 1.061 24 T CB 0.633 69.408 68.868 -0.155 0.000 1.007 24 T HN 0.103 nan 8.240 nan 0.000 0.502 25 F N -2.005 117.937 119.950 -0.013 0.000 2.725 25 F HA 0.695 5.137 4.527 -0.143 0.000 0.309 25 F C -1.242 174.571 175.800 0.022 0.000 1.132 25 F CA -1.266 56.739 58.000 0.007 0.000 0.957 25 F CB 0.801 39.815 39.000 0.023 0.000 1.286 25 F HN 0.603 nan 8.300 nan 0.000 0.440 26 S N 1.007 116.883 115.700 0.294 0.000 2.482 26 S HA 0.489 4.873 4.470 -0.142 0.000 0.303 26 S C -0.651 174.081 174.600 0.220 0.000 1.091 26 S CA -0.983 57.330 58.200 0.188 0.000 1.057 26 S CB 1.189 64.441 63.200 0.086 0.000 1.031 26 S HN 0.861 nan 8.310 nan 0.000 0.485 27 N N -0.095 118.718 118.700 0.188 0.000 2.725 27 N HA -0.142 4.513 4.740 -0.142 0.000 0.251 27 N C -0.743 174.839 175.510 0.120 0.000 1.031 27 N CA 0.160 53.284 53.050 0.124 0.000 0.720 27 N CB -1.195 37.332 38.487 0.066 0.000 0.930 27 N HN 0.318 nan 8.380 nan 0.000 0.543 28 V N 0.618 120.644 119.914 0.187 0.000 2.455 28 V HA 0.054 4.089 4.120 -0.142 0.000 0.273 28 V C 0.929 177.058 176.094 0.059 0.000 1.045 28 V CA -0.231 62.116 62.300 0.078 0.000 0.976 28 V CB 1.345 33.122 31.823 -0.077 0.000 0.993 28 V HN 0.260 nan 8.190 nan 0.000 0.475 29 E N 4.162 124.370 120.200 0.013 0.000 2.344 29 E HA 0.199 4.464 4.350 -0.142 0.000 0.270 29 E C 0.427 176.998 176.600 -0.048 0.000 1.021 29 E CA -0.204 56.175 56.400 -0.035 0.000 0.887 29 E CB 0.824 30.495 29.700 -0.049 0.000 0.997 29 E HN 0.640 nan 8.360 nan 0.000 0.429 30 I N 3.954 124.424 120.570 -0.167 0.000 2.810 30 I HA 0.128 4.213 4.170 -0.142 0.000 0.262 30 I C 0.148 176.206 176.117 -0.097 0.000 1.131 30 I CA 0.110 61.241 61.300 -0.281 0.000 1.453 30 I CB 0.417 38.028 38.000 -0.649 0.000 1.161 30 I HN 0.432 nan 8.210 nan 0.000 0.444 31 F N 1.249 120.971 119.950 -0.381 0.000 2.605 31 F HA 0.391 4.835 4.527 -0.140 0.000 0.320 31 F C -1.648 173.985 175.800 -0.278 0.000 1.159 31 F CA -1.316 56.488 58.000 -0.328 0.000 0.999 31 F CB 1.309 39.948 39.000 -0.602 0.000 1.258 31 F HN -0.220 nan 8.300 nan 0.000 0.464 32 D N 7.984 127.926 120.400 -0.762 0.000 2.414 32 D HA 0.449 5.004 4.640 -0.142 0.000 0.232 32 D C -2.751 172.865 176.300 -1.140 0.000 1.070 32 D CA -2.096 51.471 54.000 -0.721 0.000 0.839 32 D CB 1.819 42.391 40.800 -0.380 0.000 1.079 32 D HN 0.189 nan 8.370 nan 0.000 0.521 33 P HA 0.302 nan 4.420 nan 0.000 0.275 33 P C -2.578 174.326 177.300 -0.660 0.000 1.228 33 P CA -1.340 61.153 63.100 -1.013 0.000 0.786 33 P CB 0.019 31.436 31.700 -0.473 0.000 0.927 34 P HA -0.029 nan 4.420 nan 0.000 0.268 34 P C 1.384 178.571 177.300 -0.187 0.000 1.208 34 P CA 0.279 63.174 63.100 -0.342 0.000 0.777 34 P CB -0.046 31.520 31.700 -0.223 0.000 0.875 35 T N -1.471 113.038 114.554 -0.076 0.000 2.849 35 T HA -0.204 4.061 4.350 -0.142 0.000 0.270 35 T C 1.102 175.837 174.700 0.058 0.000 1.066 35 T CA 1.490 63.580 62.100 -0.017 0.000 1.130 35 T CB -0.931 67.931 68.868 -0.010 0.000 0.864 35 T HN 0.491 nan 8.240 nan 0.000 0.481 36 N N -0.249 118.520 118.700 0.114 0.000 2.398 36 N HA -0.010 4.645 4.740 -0.142 0.000 0.188 36 N C -0.312 175.368 175.510 0.284 0.000 1.122 36 N CA -0.313 52.839 53.050 0.169 0.000 0.866 36 N CB -0.785 37.795 38.487 0.154 0.000 0.970 36 N HN 0.358 nan 8.380 nan 0.000 0.462 37 Y N 1.708 122.052 120.300 0.073 0.000 2.457 37 Y HA 0.223 4.688 4.550 -0.142 0.000 0.341 37 Y C 0.987 176.931 175.900 0.073 0.000 1.240 37 Y CA -0.891 57.270 58.100 0.100 0.000 1.437 37 Y CB 0.527 39.069 38.460 0.135 0.000 1.328 37 Y HN -0.109 nan 8.280 nan 0.000 0.588 38 R N 1.561 122.166 120.500 0.175 0.000 2.308 38 R HA 0.091 4.346 4.340 -0.142 0.000 0.305 38 R C -0.610 175.692 176.300 0.004 0.000 1.053 38 R CA -0.886 55.270 56.100 0.093 0.000 0.957 38 R CB 0.346 30.706 30.300 0.099 0.000 1.022 38 R HN 0.563 nan 8.270 nan 0.000 0.461 39 D N 4.027 124.399 120.400 -0.048 0.000 2.772 39 D HA -0.074 4.481 4.640 -0.142 0.000 0.227 39 D C -1.378 174.717 176.300 -0.342 0.000 1.114 39 D CA -0.675 53.239 54.000 -0.142 0.000 0.832 39 D CB 0.807 41.551 40.800 -0.093 0.000 1.154 39 D HN 0.321 nan 8.370 nan 0.000 0.514 40 P HA 0.019 nan 4.420 nan 0.000 0.262 40 P C 0.101 177.271 177.300 -0.217 0.000 1.304 40 P CA 0.356 63.246 63.100 -0.350 0.000 0.859 40 P CB 0.575 32.065 31.700 -0.351 0.000 1.310 41 Q N -2.468 117.227 119.800 -0.174 0.000 5.281 41 Q HA -0.166 4.089 4.340 -0.142 0.000 0.270 41 Q C 0.485 176.775 176.000 0.485 0.000 2.337 41 Q CA 1.841 57.779 55.803 0.224 0.000 0.375 41 Q CB -2.252 26.581 28.738 0.159 0.000 0.189 41 Q HN 0.328 nan 8.270 nan 0.000 0.642 42 V N -1.652 118.450 119.914 0.314 0.000 3.130 42 V HA 0.997 5.032 4.120 -0.142 0.000 0.310 42 V C -1.016 175.264 176.094 0.310 0.000 1.158 42 V CA -0.624 61.942 62.300 0.443 0.000 1.029 42 V CB 2.402 34.357 31.823 0.219 0.000 1.057 42 V HN 0.362 nan 8.190 nan 0.000 0.436 43 L N 0.996 122.478 121.223 0.431 0.000 3.002 43 L HA 0.554 4.809 4.340 -0.142 0.000 0.267 43 L C -0.995 176.160 176.870 0.474 0.000 0.997 43 L CA -0.215 54.850 54.840 0.375 0.000 0.961 43 L CB 1.609 43.896 42.059 0.380 0.000 1.502 43 L HN 1.085 nan 8.230 nan 0.000 0.408 44 Y N 1.448 121.888 120.300 0.234 0.000 3.004 44 Y HA -0.010 4.455 4.550 -0.142 0.000 0.160 44 Y C -0.052 175.932 175.900 0.140 0.000 1.739 44 Y CA 0.585 58.785 58.100 0.166 0.000 0.959 44 Y CB -0.593 37.971 38.460 0.174 0.000 1.460 44 Y HN 0.926 nan 8.280 nan 0.000 0.385 45 A N 4.352 127.293 122.820 0.202 0.000 2.371 45 A HA 0.829 5.063 4.320 -0.142 0.000 0.257 45 A C -0.011 177.630 177.584 0.095 0.000 1.089 45 A CA -0.336 51.809 52.037 0.180 0.000 0.794 45 A CB 0.663 19.703 19.000 0.067 0.000 1.029 45 A HN 0.416 nan 8.150 nan 0.000 0.488 46 R N 1.735 122.306 120.500 0.118 0.000 2.564 46 R HA 0.556 4.810 4.340 -0.142 0.000 0.284 46 R C -3.202 173.145 176.300 0.078 0.000 1.031 46 R CA -1.415 54.729 56.100 0.072 0.000 0.904 46 R CB 2.514 32.891 30.300 0.128 0.000 1.199 46 R HN 0.640 nan 8.270 nan 0.000 0.443 47 P HA 0.597 nan 4.420 nan 0.000 0.289 47 P C -1.392 175.982 177.300 0.123 0.000 1.302 47 P CA -0.892 62.274 63.100 0.110 0.000 0.923 47 P CB 2.149 33.896 31.700 0.079 0.000 1.238 48 L N -0.280 121.029 121.223 0.142 0.000 2.526 48 L HA 0.477 4.732 4.340 -0.142 0.000 0.263 48 L C -0.904 176.015 176.870 0.083 0.000 0.943 48 L CA -0.507 54.400 54.840 0.112 0.000 0.859 48 L CB 2.133 44.270 42.059 0.130 0.000 1.313 48 L HN 0.395 nan 8.230 nan 0.000 0.406 49 E N 4.785 125.001 120.200 0.026 0.000 2.156 49 E HA 0.507 4.771 4.350 -0.142 0.000 0.279 49 E C -1.232 175.384 176.600 0.027 0.000 0.965 49 E CA -0.640 55.764 56.400 0.007 0.000 0.789 49 E CB 1.055 30.712 29.700 -0.072 0.000 1.098 49 E HN 0.719 nan 8.360 nan 0.000 0.397 50 L N 2.655 123.905 121.223 0.044 0.000 2.439 50 L HA 0.159 4.413 4.340 -0.142 0.000 0.259 50 L C 1.833 178.726 176.870 0.039 0.000 1.129 50 L CA -0.318 54.545 54.840 0.038 0.000 0.803 50 L CB 1.271 43.360 42.059 0.051 0.000 1.161 50 L HN 0.712 nan 8.230 nan 0.000 0.462 51 S N -0.671 115.048 115.700 0.031 0.000 2.442 51 S HA -0.171 4.214 4.470 -0.142 0.000 0.236 51 S C 0.976 175.601 174.600 0.042 0.000 1.007 51 S CA 1.123 59.344 58.200 0.035 0.000 0.965 51 S CB -0.446 62.771 63.200 0.028 0.000 0.773 51 S HN 0.840 nan 8.310 nan 0.000 0.504 52 D N -0.068 120.358 120.400 0.043 0.000 2.325 52 D HA 0.306 4.861 4.640 -0.142 0.000 0.225 52 D C 1.378 177.710 176.300 0.053 0.000 1.096 52 D CA 0.477 54.504 54.000 0.044 0.000 0.844 52 D CB -0.487 40.338 40.800 0.041 0.000 0.925 52 D HN 0.554 nan 8.370 nan 0.000 0.513 53 G N -0.689 108.150 108.800 0.065 0.000 2.195 53 G HA2 -0.275 3.600 3.960 -0.142 0.000 0.246 53 G HA3 -0.275 3.600 3.960 -0.142 0.000 0.246 53 G C 0.547 175.497 174.900 0.085 0.000 0.984 53 G CA 0.274 45.427 45.100 0.087 0.000 0.633 53 G HN 0.478 nan 8.290 nan 0.000 0.525 54 T N 1.382 115.975 114.554 0.065 0.000 2.926 54 T HA 0.514 4.779 4.350 -0.142 0.000 0.307 54 T C 0.564 175.303 174.700 0.065 0.000 1.059 54 T CA 0.314 62.447 62.100 0.055 0.000 1.122 54 T CB 0.755 69.662 68.868 0.064 0.000 0.972 54 T HN 0.341 nan 8.240 nan 0.000 0.545 55 L N 3.649 124.900 121.223 0.047 0.000 2.329 55 L HA 0.580 4.834 4.340 -0.142 0.000 0.279 55 L C -0.325 176.677 176.870 0.219 0.000 1.014 55 L CA -0.795 54.112 54.840 0.112 0.000 0.814 55 L CB 1.234 43.350 42.059 0.094 0.000 1.257 55 L HN 0.366 nan 8.230 nan 0.000 0.424 56 L N 1.631 123.015 121.223 0.269 0.000 2.322 56 L HA 0.886 5.141 4.340 -0.142 0.000 0.269 56 L C 0.204 177.288 176.870 0.357 0.000 1.012 56 L CA -0.618 54.414 54.840 0.321 0.000 0.815 56 L CB 2.023 44.217 42.059 0.225 0.000 1.295 56 L HN 0.677 nan 8.230 nan 0.000 0.438 57 G N -0.559 108.419 108.800 0.297 0.000 2.706 57 G HA2 0.599 4.474 3.960 -0.142 0.000 0.297 57 G HA3 0.599 4.474 3.960 -0.142 0.000 0.297 57 G C -1.500 173.451 174.900 0.085 0.000 1.403 57 G CA -0.207 44.990 45.100 0.163 0.000 0.954 57 G HN 0.479 nan 8.290 nan 0.000 0.500 58 T N -0.545 114.048 114.554 0.065 0.000 2.762 58 T HA 0.802 5.067 4.350 -0.142 0.000 0.301 58 T C -1.975 172.797 174.700 0.120 0.000 1.299 58 T CA -0.476 61.505 62.100 -0.198 0.000 1.005 58 T CB 1.255 69.931 68.868 -0.321 0.000 1.377 58 T HN 1.351 nan 8.240 nan 0.000 0.504 59 W N 0.095 121.341 121.300 -0.091 0.000 2.989 59 W HA 0.660 5.237 4.660 -0.139 0.000 0.344 59 W C -1.429 175.088 176.519 -0.004 0.000 1.233 59 W CA -1.011 56.323 57.345 -0.018 0.000 1.187 59 W CB 0.136 29.631 29.460 0.058 0.000 1.443 59 W HN 0.615 nan 8.180 nan 0.000 0.573 60 E N 1.600 121.987 120.200 0.312 0.000 2.351 60 E HA 0.049 4.314 4.350 -0.142 0.000 0.266 60 E C -0.790 175.994 176.600 0.306 0.000 1.031 60 E CA 0.051 56.583 56.400 0.220 0.000 0.911 60 E CB 0.476 30.334 29.700 0.265 0.000 0.986 60 E HN 0.346 nan 8.360 nan 0.000 0.446 61 N N 3.074 121.747 118.700 -0.045 0.000 2.626 61 N HA 0.112 4.767 4.740 -0.142 0.000 0.242 61 N C -1.481 173.813 175.510 -0.360 0.000 1.005 61 N CA -0.316 52.714 53.050 -0.033 0.000 0.905 61 N CB 0.380 38.617 38.487 -0.417 0.000 1.128 61 N HN 0.374 nan 8.380 nan 0.000 0.512 62 Y N 1.564 121.774 120.300 -0.150 0.000 2.930 62 Y HA 0.132 4.597 4.550 -0.140 0.000 0.386 62 Y C 1.028 176.564 175.900 -0.607 0.000 1.185 62 Y CA -0.567 57.389 58.100 -0.240 0.000 1.922 62 Y CB -0.514 37.939 38.460 -0.012 0.000 2.006 62 Y HN 0.397 nan 8.280 nan 0.000 0.431 63 S N 0.261 115.428 115.700 -0.888 0.000 2.600 63 S HA 0.385 4.770 4.470 -0.142 0.000 0.265 63 S C -2.722 171.674 174.600 -0.340 0.000 1.325 63 S CA -1.615 55.986 58.200 -0.998 0.000 1.002 63 S CB 0.963 63.655 63.200 -0.846 0.000 0.921 63 S HN 0.110 nan 8.310 nan 0.000 0.554 64 P HA 0.367 nan 4.420 nan 0.000 0.281 64 P C -0.786 176.519 177.300 0.008 0.000 1.252 64 P CA -0.261 62.833 63.100 -0.010 0.000 0.778 64 P CB 0.379 32.117 31.700 0.064 0.000 0.895 65 E N 3.174 123.375 120.200 0.001 0.000 2.221 65 E HA 0.448 4.713 4.350 -0.142 0.000 0.268 65 E C -1.835 174.780 176.600 0.026 0.000 0.933 65 E CA -1.816 54.593 56.400 0.015 0.000 0.809 65 E CB 0.517 30.207 29.700 -0.017 0.000 1.190 65 E HN 0.457 nan 8.360 nan 0.000 0.406 66 P HA 0.253 nan 4.420 nan 0.000 0.274 66 P C -2.509 174.842 177.300 0.085 0.000 1.256 66 P CA -1.133 61.998 63.100 0.052 0.000 0.795 66 P CB -0.418 31.306 31.700 0.040 0.000 1.038 67 P HA 0.124 nan 4.420 nan 0.000 0.274 67 P C -0.299 177.082 177.300 0.134 0.000 1.246 67 P CA -0.313 62.854 63.100 0.112 0.000 0.795 67 P CB 0.207 31.968 31.700 0.102 0.000 1.006 68 N N -0.103 118.649 118.700 0.086 0.000 2.353 68 N HA 0.046 4.701 4.740 -0.142 0.000 0.248 68 N C 0.207 175.765 175.510 0.079 0.000 1.240 68 N CA -0.053 53.023 53.050 0.044 0.000 0.862 68 N CB -0.183 38.320 38.487 0.026 0.000 1.086 68 N HN 0.242 nan 8.380 nan 0.000 0.453 69 V N -0.280 119.578 119.914 -0.094 0.000 3.032 69 V HA 0.321 4.356 4.120 -0.142 0.000 0.307 69 V C 0.088 176.050 176.094 -0.220 0.000 1.097 69 V CA -0.263 61.856 62.300 -0.301 0.000 1.191 69 V CB -0.308 31.233 31.823 -0.470 0.000 0.964 69 V HN 0.792 nan 8.190 nan 0.000 0.494 70 W N 1.569 122.666 121.300 -0.340 0.000 2.992 70 W HA 0.825 5.398 4.660 -0.144 0.000 0.342 70 W C -1.653 174.612 176.519 -0.424 0.000 1.176 70 W CA -1.679 55.403 57.345 -0.438 0.000 1.118 70 W CB 0.862 30.142 29.460 -0.300 0.000 1.457 70 W HN 0.383 nan 8.180 nan 0.000 0.573 71 F N 2.638 122.459 119.950 -0.215 0.000 2.391 71 F HA 0.454 4.894 4.527 -0.145 0.000 0.359 71 F C -1.981 173.652 175.800 -0.279 0.000 1.122 71 F CA -3.257 54.506 58.000 -0.394 0.000 1.120 71 F CB 0.491 39.244 39.000 -0.412 0.000 1.142 71 F HN -0.141 nan 8.300 nan 0.000 0.483 72 P HA 0.202 nan 4.420 nan 0.000 0.274 72 P C -0.547 176.510 177.300 -0.406 0.000 1.231 72 P CA -0.170 62.750 63.100 -0.300 0.000 0.790 72 P CB 1.003 32.288 31.700 -0.692 0.000 0.951 73 I N 2.417 122.888 120.570 -0.165 0.000 2.420 73 I HA 0.200 4.285 4.170 -0.142 0.000 0.282 73 I C 0.150 176.289 176.117 0.038 0.000 1.019 73 I CA -0.868 60.408 61.300 -0.039 0.000 1.130 73 I CB 1.171 39.264 38.000 0.156 0.000 1.262 73 I HN 0.121 nan 8.210 nan 0.000 0.454 74 V N 3.896 123.873 119.914 0.106 0.000 2.713 74 V HA 0.712 4.746 4.120 -0.142 0.000 0.307 74 V C -0.261 176.083 176.094 0.416 0.000 1.052 74 V CA -0.768 61.700 62.300 0.280 0.000 0.967 74 V CB 2.135 34.186 31.823 0.380 0.000 1.019 74 V HN 0.821 nan 8.190 nan 0.000 0.459 75 K N 2.087 122.737 120.400 0.417 0.000 2.443 75 K HA 0.673 4.908 4.320 -0.142 0.000 0.252 75 K C -1.011 175.662 176.600 0.121 0.000 0.933 75 K CA -0.317 56.137 56.287 0.279 0.000 0.792 75 K CB 2.129 34.680 32.500 0.085 0.000 1.185 75 K HN 0.968 nan 8.250 nan 0.000 0.425 76 S N 2.972 118.529 115.700 -0.238 0.000 2.482 76 S HA 0.378 4.763 4.470 -0.142 0.000 0.303 76 S C -0.145 174.301 174.600 -0.256 0.000 1.091 76 S CA -0.673 57.196 58.200 -0.552 0.000 1.057 76 S CB 1.232 63.568 63.200 -1.440 0.000 1.031 76 S HN 0.772 nan 8.310 nan 0.000 0.485 77 K N 1.560 121.856 120.400 -0.174 0.000 2.358 77 K HA 0.132 4.367 4.320 -0.142 0.000 0.200 77 K C -0.462 176.092 176.600 -0.076 0.000 1.030 77 K CA 0.210 56.450 56.287 -0.077 0.000 1.097 77 K CB 0.267 32.749 32.500 -0.029 0.000 0.862 77 K HN 0.689 nan 8.250 nan 0.000 0.534 78 D N -0.252 120.069 120.400 -0.130 0.000 2.892 78 D HA 0.137 4.691 4.640 -0.142 0.000 0.291 78 D C 0.658 176.918 176.300 -0.067 0.000 1.341 78 D CA -0.464 53.481 54.000 -0.092 0.000 0.844 78 D CB 0.365 41.104 40.800 -0.103 0.000 1.093 78 D HN 0.115 nan 8.370 nan 0.000 0.480 79 G N -0.202 108.587 108.800 -0.019 0.000 2.198 79 G HA2 -0.036 3.839 3.960 -0.142 0.000 0.260 79 G HA3 -0.036 3.839 3.960 -0.142 0.000 0.260 79 G C 1.150 176.193 174.900 0.239 0.000 1.025 79 G CA 0.326 45.499 45.100 0.123 0.000 0.769 79 G HN 1.480 nan 8.290 nan 0.000 0.507 80 G N -1.256 107.492 108.800 -0.087 0.000 2.175 80 G HA2 -0.281 3.594 3.960 -0.142 0.000 0.244 80 G HA3 -0.281 3.594 3.960 -0.142 0.000 0.244 80 G C 1.160 175.855 174.900 -0.343 0.000 0.982 80 G CA 1.245 46.271 45.100 -0.123 0.000 0.641 80 G HN 0.870 nan 8.290 nan 0.000 0.527 81 K N 0.115 120.249 120.400 -0.443 0.000 2.057 81 K HA 0.082 4.317 4.320 -0.142 0.000 0.206 81 K C 1.456 177.850 176.600 -0.344 0.000 1.050 81 K CA 1.626 57.566 56.287 -0.579 0.000 0.935 81 K CB -0.097 32.212 32.500 -0.319 0.000 0.715 81 K HN 0.690 nan 8.250 nan 0.000 0.439 82 T N -2.355 112.000 114.554 -0.331 0.000 2.906 82 T HA 0.529 4.794 4.350 -0.142 0.000 0.295 82 T C -1.360 173.159 174.700 -0.302 0.000 1.061 82 T CA -0.979 61.024 62.100 -0.161 0.000 1.000 82 T CB 1.383 70.203 68.868 -0.079 0.000 1.103 82 T HN 0.155 nan 8.240 nan 0.000 0.486 83 W N 0.328 121.649 121.300 0.035 0.000 3.107 83 W HA 0.750 5.323 4.660 -0.144 0.000 0.331 83 W C -0.452 176.123 176.519 0.092 0.000 1.204 83 W CA -0.826 56.565 57.345 0.078 0.000 1.184 83 W CB 2.274 31.797 29.460 0.105 0.000 1.421 83 W HN 0.913 nan 8.180 nan 0.000 0.544 84 K N 1.513 122.133 120.400 0.367 0.000 2.523 84 K HA 0.240 4.475 4.320 -0.142 0.000 0.257 84 K C -1.144 175.602 176.600 0.243 0.000 0.932 84 K CA -0.696 55.743 56.287 0.254 0.000 0.812 84 K CB 2.203 34.806 32.500 0.173 0.000 1.326 84 K HN 0.585 nan 8.250 nan 0.000 0.433 85 E N 4.719 125.042 120.200 0.205 0.000 2.290 85 E HA 0.092 4.357 4.350 -0.142 0.000 0.277 85 E C 0.549 177.207 176.600 0.096 0.000 1.035 85 E CA -0.148 56.342 56.400 0.150 0.000 0.873 85 E CB 0.523 30.304 29.700 0.135 0.000 1.029 85 E HN 0.631 nan 8.360 nan 0.000 0.419 86 I N 0.890 121.481 120.570 0.035 0.000 4.181 86 I HA 0.267 4.351 4.170 -0.142 0.000 0.331 86 I C 0.030 176.151 176.117 0.006 0.000 1.312 86 I CA -0.374 60.905 61.300 -0.035 0.000 1.146 86 I CB 0.359 38.139 38.000 -0.366 0.000 1.074 86 I HN 0.371 nan 8.210 nan 0.000 0.402 87 S N 0.345 116.077 115.700 0.053 0.000 2.656 87 S HA 0.520 4.905 4.470 -0.142 0.000 0.265 87 S C -1.344 173.301 174.600 0.076 0.000 1.132 87 S CA -1.017 57.252 58.200 0.114 0.000 0.819 87 S CB 1.657 65.016 63.200 0.265 0.000 1.119 87 S HN 0.228 nan 8.310 nan 0.000 0.476 88 K N 0.786 121.212 120.400 0.044 0.000 2.443 88 K HA 0.630 4.865 4.320 -0.142 0.000 0.252 88 K C -1.531 174.994 176.600 -0.126 0.000 0.933 88 K CA -0.831 55.417 56.287 -0.065 0.000 0.792 88 K CB 2.400 34.693 32.500 -0.346 0.000 1.185 88 K HN 0.507 nan 8.250 nan 0.000 0.425 89 V N 3.598 123.316 119.914 -0.326 0.000 2.408 89 V HA 0.233 4.268 4.120 -0.142 0.000 0.267 89 V C -0.113 175.731 176.094 -0.416 0.000 1.047 89 V CA -0.386 61.555 62.300 -0.598 0.000 0.937 89 V CB 0.456 31.747 31.823 -0.888 0.000 0.999 89 V HN 0.637 nan 8.190 nan 0.000 0.472 90 K N 2.439 122.623 120.400 -0.360 0.000 2.267 90 K HA 0.387 4.622 4.320 -0.142 0.000 0.246 90 K C -0.658 175.741 176.600 -0.336 0.000 0.954 90 K CA -0.954 55.177 56.287 -0.260 0.000 0.824 90 K CB 1.734 34.162 32.500 -0.120 0.000 1.167 90 K HN 0.649 nan 8.250 nan 0.000 0.431 91 D N 1.733 121.987 120.400 -0.243 0.000 2.342 91 D HA -0.029 4.526 4.640 -0.142 0.000 0.260 91 D C 0.518 176.800 176.300 -0.030 0.000 1.278 91 D CA 0.193 54.124 54.000 -0.116 0.000 0.910 91 D CB 0.583 41.318 40.800 -0.108 0.000 1.079 91 D HN 0.583 nan 8.370 nan 0.000 0.496 92 T N 0.608 115.212 114.554 0.082 0.000 3.122 92 T HA 0.071 4.336 4.350 -0.142 0.000 0.250 92 T C 1.002 175.634 174.700 -0.113 0.000 1.067 92 T CA -0.023 62.088 62.100 0.019 0.000 0.966 92 T CB 0.364 69.301 68.868 0.115 0.000 1.002 92 T HN 0.213 nan 8.240 nan 0.000 0.542 93 Q N 0.961 120.634 119.800 -0.212 0.000 2.477 93 Q HA 0.295 4.550 4.340 -0.142 0.000 0.252 93 Q C 1.233 177.019 176.000 -0.357 0.000 0.869 93 Q CA 0.592 56.176 55.803 -0.365 0.000 0.969 93 Q CB 0.195 28.557 28.738 -0.626 0.000 1.144 93 Q HN 0.472 nan 8.270 nan 0.000 0.577 94 N N 0.847 119.296 118.700 -0.417 0.000 2.227 94 N HA -0.012 4.642 4.740 -0.142 0.000 0.196 94 N C -0.079 175.081 175.510 -0.584 0.000 1.142 94 N CA 0.121 52.735 53.050 -0.727 0.000 0.887 94 N CB 0.351 38.054 38.487 -1.305 0.000 1.022 94 N HN 0.120 nan 8.380 nan 0.000 0.500 95 N N -0.201 118.347 118.700 -0.253 0.000 2.721 95 N HA -0.184 4.471 4.740 -0.142 0.000 0.249 95 N C -0.352 175.252 175.510 0.155 0.000 1.072 95 N CA 0.461 53.474 53.050 -0.062 0.000 0.710 95 N CB -1.082 37.386 38.487 -0.032 0.000 0.993 95 N HN 0.331 nan 8.380 nan 0.000 0.547 96 W N -0.507 120.734 121.300 -0.097 0.000 3.033 96 W HA 0.548 5.124 4.660 -0.140 0.000 0.250 96 W C 1.407 177.837 176.519 -0.149 0.000 1.105 96 W CA 1.244 58.517 57.345 -0.120 0.000 1.655 96 W CB -0.499 28.881 29.460 -0.134 0.000 1.001 96 W HN 0.458 nan 8.180 nan 0.000 0.653 97 G N 0.411 109.265 108.800 0.091 0.000 2.484 97 G HA2 -0.034 3.841 3.960 -0.142 0.000 0.685 97 G HA3 -0.034 3.841 3.960 -0.142 0.000 0.685 97 G C -1.623 173.160 174.900 -0.195 0.000 1.294 97 G CA -1.115 43.934 45.100 -0.084 0.000 0.879 97 G HN -0.020 nan 8.290 nan 0.000 0.646 98 L N 1.381 122.337 121.223 -0.445 0.000 2.264 98 L HA 0.542 4.796 4.340 -0.142 0.000 0.287 98 L C 1.543 177.850 176.870 -0.938 0.000 1.039 98 L CA -0.608 53.745 54.840 -0.811 0.000 0.829 98 L CB 1.425 42.674 42.059 -1.351 0.000 1.211 98 L HN 0.805 nan 8.230 nan 0.000 0.427 99 R N 2.218 122.449 120.500 -0.450 0.000 2.167 99 R HA 0.169 4.424 4.340 -0.142 0.000 0.195 99 R C -0.389 175.971 176.300 0.100 0.000 1.027 99 R CA 0.226 56.139 56.100 -0.311 0.000 1.114 99 R CB 0.663 30.680 30.300 -0.471 0.000 1.075 99 R HN 0.308 nan 8.270 nan 0.000 0.538 100 Y N 1.037 121.403 120.300 0.110 0.000 2.524 100 Y HA 0.299 4.763 4.550 -0.143 0.000 0.344 100 Y C -0.371 175.502 175.900 -0.045 0.000 1.012 100 Y CA -1.719 56.421 58.100 0.067 0.000 1.068 100 Y CB 1.885 40.420 38.460 0.124 0.000 1.249 100 Y HN 0.136 nan 8.280 nan 0.000 0.468 101 Q N 0.289 119.864 119.800 -0.374 0.000 2.460 101 Q HA -0.175 4.080 4.340 -0.142 0.000 0.311 101 Q C -2.618 173.031 176.000 -0.585 0.000 1.396 101 Q CA 0.004 55.164 55.803 -1.071 0.000 0.838 101 Q CB -1.350 27.118 28.738 -0.450 0.000 1.140 101 Q HN 0.254 nan 8.270 nan 0.000 0.415 102 P HA 0.016 nan 4.420 nan 0.000 0.269 102 P C -0.494 176.657 177.300 -0.248 0.000 1.215 102 P CA 0.269 62.881 63.100 -0.813 0.000 0.780 102 P CB 0.984 31.880 31.700 -1.340 0.000 0.898 103 Q N 1.681 121.401 119.800 -0.133 0.000 2.263 103 Q HA 0.487 4.742 4.340 -0.142 0.000 0.262 103 Q C -1.854 174.172 176.000 0.043 0.000 0.984 103 Q CA -0.326 55.502 55.803 0.042 0.000 0.813 103 Q CB 0.901 29.699 28.738 0.100 0.000 1.299 103 Q HN 0.303 nan 8.270 nan 0.000 0.428 104 L N 3.886 125.165 121.223 0.094 0.000 2.322 104 L HA 0.711 4.966 4.340 -0.142 0.000 0.279 104 L C -1.005 176.001 176.870 0.228 0.000 1.036 104 L CA -1.065 53.862 54.840 0.145 0.000 0.807 104 L CB 1.307 43.448 42.059 0.137 0.000 1.226 104 L HN 0.768 nan 8.230 nan 0.000 0.433 105 Y N 1.704 122.053 120.300 0.081 0.000 2.519 105 Y HA 0.290 4.750 4.550 -0.151 0.000 0.336 105 Y C -1.055 174.907 175.900 0.103 0.000 1.089 105 Y CA -0.860 57.276 58.100 0.061 0.000 1.025 105 Y CB 1.808 40.269 38.460 0.002 0.000 1.318 105 Y HN 0.579 nan 8.280 nan 0.000 0.452 106 E N 6.306 126.168 120.200 -0.562 0.000 2.133 106 E HA 0.385 4.650 4.350 -0.142 0.000 0.274 106 E C -1.110 175.199 176.600 -0.486 0.000 0.930 106 E CA -0.687 55.508 56.400 -0.342 0.000 0.770 106 E CB 0.865 30.458 29.700 -0.179 0.000 1.104 106 E HN 0.781 nan 8.360 nan 0.000 0.403 107 L N 7.201 128.367 121.223 -0.095 0.000 2.559 107 L HA 0.057 4.312 4.340 -0.142 0.000 0.274 107 L C -1.394 175.511 176.870 0.059 0.000 1.205 107 L CA -0.856 54.056 54.840 0.120 0.000 0.907 107 L CB 0.348 42.573 42.059 0.277 0.000 1.153 107 L HN 0.536 nan 8.230 nan 0.000 0.490 108 P HA 0.016 nan 4.420 nan 0.000 0.255 108 P C -0.246 177.091 177.300 0.063 0.000 1.248 108 P CA 0.450 63.599 63.100 0.083 0.000 0.807 108 P CB 0.391 32.172 31.700 0.135 0.000 1.150 109 R N -1.940 118.591 120.500 0.053 0.000 2.728 109 R HA 0.692 4.947 4.340 -0.142 0.000 0.274 109 R C -1.483 174.716 176.300 -0.167 0.000 1.030 109 R CA -0.930 55.116 56.100 -0.091 0.000 0.876 109 R CB 0.314 30.494 30.300 -0.199 0.000 1.259 109 R HN -0.201 nan 8.270 nan 0.000 0.468 110 A N 1.084 123.769 122.820 -0.225 0.000 2.371 110 A HA 0.648 4.883 4.320 -0.142 0.000 0.257 110 A C -1.122 176.225 177.584 -0.395 0.000 1.089 110 A CA -0.145 51.798 52.037 -0.157 0.000 0.794 110 A CB -0.008 18.937 19.000 -0.091 0.000 1.029 110 A HN 0.431 nan 8.150 nan 0.000 0.488 111 F N 1.105 121.106 119.950 0.086 0.000 2.539 111 F HA 0.539 4.961 4.527 -0.175 0.000 0.328 111 F C 1.071 176.928 175.800 0.094 0.000 1.148 111 F CA 0.525 58.565 58.000 0.068 0.000 0.940 111 F CB 1.722 40.758 39.000 0.059 0.000 1.194 111 F HN 1.208 nan 8.300 nan 0.000 0.438 112 G N 3.568 112.464 108.800 0.161 0.000 2.651 112 G HA2 -0.393 3.482 3.960 -0.142 0.000 0.315 112 G HA3 -0.393 3.482 3.960 -0.142 0.000 0.315 112 G C 0.841 175.722 174.900 -0.032 0.000 1.258 112 G CA 0.660 45.798 45.100 0.064 0.000 1.002 112 G HN 0.856 nan 8.290 nan 0.000 0.551 113 K N -0.048 120.226 120.400 -0.210 0.000 2.504 113 K HA 0.390 4.625 4.320 -0.142 0.000 0.199 113 K C -0.386 175.929 176.600 -0.475 0.000 1.028 113 K CA 0.115 56.181 56.287 -0.369 0.000 1.164 113 K CB 0.139 32.362 32.500 -0.461 0.000 0.877 113 K HN 0.455 nan 8.250 nan 0.000 0.508 114 Y N 2.292 122.617 120.300 0.042 0.000 2.402 114 Y HA 0.346 4.904 4.550 0.013 0.000 0.332 114 Y C -2.352 173.588 175.900 0.067 0.000 0.960 114 Y CA -3.097 55.040 58.100 0.061 0.000 1.228 114 Y CB 1.115 39.632 38.460 0.095 0.000 1.120 114 Y HN 0.067 nan 8.280 nan 0.000 0.491 115 P HA 0.048 nan 4.420 nan 0.000 0.274 115 P C -0.437 176.920 177.300 0.096 0.000 1.256 115 P CA -0.756 62.389 63.100 0.075 0.000 0.795 115 P CB 1.072 32.793 31.700 0.036 0.000 1.038 116 K N 0.380 120.809 120.400 0.049 0.000 2.530 116 K HA 0.090 4.325 4.320 -0.142 0.000 0.280 116 K C 1.076 177.706 176.600 0.049 0.000 1.004 116 K CA 1.330 57.645 56.287 0.047 0.000 1.071 116 K CB -0.920 31.589 32.500 0.014 0.000 0.876 116 K HN 0.815 nan 8.250 nan 0.000 0.487 117 G N 2.526 111.355 108.800 0.049 0.000 2.213 117 G HA2 -0.234 3.641 3.960 -0.142 0.000 0.236 117 G HA3 -0.234 3.641 3.960 -0.142 0.000 0.236 117 G C 0.150 175.077 174.900 0.045 0.000 0.991 117 G CA 0.189 45.310 45.100 0.035 0.000 0.629 117 G HN 0.680 nan 8.290 nan 0.000 0.517 118 T N 1.426 116.027 114.554 0.080 0.000 2.928 118 T HA 0.416 4.681 4.350 -0.142 0.000 0.305 118 T C 0.585 175.335 174.700 0.082 0.000 1.035 118 T CA 0.323 62.479 62.100 0.092 0.000 1.145 118 T CB 2.059 71.027 68.868 0.168 0.000 0.963 118 T HN 0.501 nan 8.240 nan 0.000 0.545 119 V N 5.200 125.154 119.914 0.065 0.000 2.439 119 V HA 0.371 4.406 4.120 -0.142 0.000 0.282 119 V C 0.260 176.514 176.094 0.267 0.000 1.039 119 V CA -0.690 61.689 62.300 0.133 0.000 0.913 119 V CB 1.074 32.966 31.823 0.115 0.000 0.983 119 V HN 0.667 nan 8.190 nan 0.000 0.460 120 L N 4.223 125.624 121.223 0.297 0.000 2.322 120 L HA 0.569 4.824 4.340 -0.142 0.000 0.279 120 L C -0.338 176.732 176.870 0.333 0.000 1.036 120 L CA -0.304 54.727 54.840 0.318 0.000 0.807 120 L CB 1.723 43.929 42.059 0.245 0.000 1.226 120 L HN 0.703 nan 8.230 nan 0.000 0.433 121 C N 2.451 121.917 119.300 0.277 0.000 2.344 121 C HA 0.603 4.978 4.460 -0.142 0.000 0.326 121 C C 0.233 175.293 174.990 0.118 0.000 1.201 121 C CA -0.321 58.745 59.018 0.080 0.000 1.410 121 C CB 0.908 28.489 27.740 -0.264 0.000 2.070 121 C HN 0.854 nan 8.230 nan 0.000 0.445 122 S N 3.440 119.191 115.700 0.086 0.000 2.690 122 S HA 0.992 5.377 4.470 -0.142 0.000 0.291 122 S C 0.030 174.688 174.600 0.095 0.000 1.138 122 S CA 0.497 58.758 58.200 0.102 0.000 1.013 122 S CB 1.504 64.735 63.200 0.051 0.000 1.053 122 S HN 1.700 nan 8.310 nan 0.000 0.539 123 G N 0.566 109.461 108.800 0.159 0.000 2.313 123 G HA2 0.398 4.273 3.960 -0.142 0.000 0.296 123 G HA3 0.398 4.273 3.960 -0.142 0.000 0.296 123 G C -1.501 173.536 174.900 0.228 0.000 1.356 123 G CA -0.295 44.940 45.100 0.225 0.000 0.833 123 G HN 0.843 nan 8.290 nan 0.000 0.552 124 S N -0.647 115.204 115.700 0.251 0.000 2.456 124 S HA 0.662 5.047 4.470 -0.142 0.000 0.316 124 S C 0.055 174.707 174.600 0.086 0.000 1.089 124 S CA 0.122 58.411 58.200 0.148 0.000 1.101 124 S CB 1.228 64.519 63.200 0.151 0.000 0.995 124 S HN 1.373 nan 8.310 nan 0.000 0.468 125 S N 4.996 120.753 115.700 0.096 0.000 2.475 125 S HA 0.694 5.079 4.470 -0.142 0.000 0.281 125 S C -0.635 174.087 174.600 0.204 0.000 1.198 125 S CA -0.536 57.734 58.200 0.117 0.000 1.063 125 S CB -0.211 63.092 63.200 0.171 0.000 0.972 125 S HN 0.698 nan 8.310 nan 0.000 0.486 126 I N 6.487 127.074 120.570 0.028 0.000 2.610 126 I HA 0.378 4.463 4.170 -0.142 0.000 0.289 126 I C -2.390 173.480 176.117 -0.411 0.000 1.163 126 I CA -2.322 58.806 61.300 -0.286 0.000 1.044 126 I CB 2.808 40.553 38.000 -0.425 0.000 1.251 126 I HN 0.487 nan 8.210 nan 0.000 0.424 127 P HA 0.118 nan 4.420 nan 0.000 0.272 127 P C 0.361 177.407 177.300 -0.422 0.000 1.223 127 P CA -0.084 62.568 63.100 -0.746 0.000 0.784 127 P CB 0.979 32.012 31.700 -1.111 0.000 0.923 128 S N 0.859 116.404 115.700 -0.259 0.000 2.402 128 S HA -0.179 4.206 4.470 -0.142 0.000 0.233 128 S C 1.266 175.767 174.600 -0.165 0.000 1.030 128 S CA 1.869 59.962 58.200 -0.179 0.000 1.003 128 S CB -0.840 62.295 63.200 -0.108 0.000 0.813 128 S HN 0.710 nan 8.310 nan 0.000 0.477 129 D N 1.240 121.525 120.400 -0.192 0.000 2.349 129 D HA -0.023 4.532 4.640 -0.142 0.000 0.224 129 D C 0.742 176.942 176.300 -0.166 0.000 1.029 129 D CA 0.128 54.038 54.000 -0.151 0.000 0.879 129 D CB -0.586 40.134 40.800 -0.133 0.000 0.906 129 D HN 0.419 nan 8.370 nan 0.000 0.528 130 L N 0.097 121.177 121.223 -0.238 0.000 4.496 130 L HA -0.281 3.974 4.340 -0.142 0.000 0.419 130 L C 1.466 178.198 176.870 -0.230 0.000 1.139 130 L CA 0.632 55.341 54.840 -0.219 0.000 0.975 130 L CB -2.627 39.383 42.059 -0.082 0.000 2.099 130 L HN 0.227 nan 8.230 nan 0.000 0.818 131 S N -2.158 113.365 115.700 -0.294 0.000 2.489 131 S HA 0.100 4.485 4.470 -0.142 0.000 0.228 131 S C 0.615 175.049 174.600 -0.275 0.000 0.995 131 S CA 0.617 58.672 58.200 -0.242 0.000 0.934 131 S CB 0.338 63.403 63.200 -0.224 0.000 0.771 131 S HN 0.657 nan 8.310 nan 0.000 0.522 132 E N 0.296 120.247 120.200 -0.415 0.000 2.429 132 E HA 0.509 4.774 4.350 -0.142 0.000 0.276 132 E C -1.468 174.921 176.600 -0.351 0.000 0.953 132 E CA -0.881 55.304 56.400 -0.358 0.000 0.787 132 E CB 2.166 31.646 29.700 -0.367 0.000 1.307 132 E HN 0.307 nan 8.360 nan 0.000 0.458 133 T N -0.682 113.742 114.554 -0.216 0.000 2.886 133 T HA 0.645 4.910 4.350 -0.142 0.000 0.292 133 T C -1.051 173.625 174.700 -0.040 0.000 1.012 133 T CA -0.831 61.164 62.100 -0.174 0.000 0.982 133 T CB 1.282 69.956 68.868 -0.323 0.000 1.018 133 T HN 0.254 nan 8.240 nan 0.000 0.451 134 L N 3.234 124.482 121.223 0.042 0.000 2.518 134 L HA 0.560 4.814 4.340 -0.142 0.000 0.262 134 L C -1.172 175.717 176.870 0.031 0.000 0.982 134 L CA -0.887 53.987 54.840 0.055 0.000 0.873 134 L CB 0.970 43.120 42.059 0.152 0.000 1.198 134 L HN 0.822 nan 8.230 nan 0.000 0.427 135 I N 4.956 125.480 120.570 -0.076 0.000 2.452 135 I HA 0.221 4.306 4.170 -0.142 0.000 0.287 135 I C 0.229 176.329 176.117 -0.028 0.000 1.079 135 I CA 0.049 61.295 61.300 -0.090 0.000 1.387 135 I CB 0.450 38.278 38.000 -0.287 0.000 1.404 135 I HN 0.538 nan 8.210 nan 0.000 0.522 136 E N 5.920 126.178 120.200 0.096 0.000 2.249 136 E HA 0.587 4.851 4.350 -0.142 0.000 0.263 136 E C -0.955 175.714 176.600 0.116 0.000 0.950 136 E CA -0.805 55.710 56.400 0.192 0.000 0.827 136 E CB 2.805 32.775 29.700 0.449 0.000 1.220 136 E HN 0.181 nan 8.360 nan 0.000 0.411 137 V N 2.156 122.077 119.914 0.012 0.000 2.487 137 V HA 0.329 4.364 4.120 -0.142 0.000 0.298 137 V C -1.152 174.866 176.094 -0.126 0.000 1.028 137 V CA -0.725 61.581 62.300 0.010 0.000 0.860 137 V CB 0.743 32.554 31.823 -0.019 0.000 0.991 137 V HN 0.517 nan 8.190 nan 0.000 0.427 138 Y N 2.187 122.505 120.300 0.031 0.000 2.487 138 Y HA 0.818 5.285 4.550 -0.139 0.000 0.337 138 Y C 0.388 176.423 175.900 0.225 0.000 1.076 138 Y CA -0.553 57.620 58.100 0.122 0.000 1.115 138 Y CB 2.193 40.744 38.460 0.151 0.000 1.235 138 Y HN 0.726 nan 8.280 nan 0.000 0.468 139 A N 1.233 124.296 122.820 0.406 0.000 2.435 139 A HA 0.709 4.943 4.320 -0.142 0.000 0.304 139 A C -1.076 176.679 177.584 0.285 0.000 1.064 139 A CA -0.706 51.516 52.037 0.308 0.000 0.727 139 A CB 1.602 20.588 19.000 -0.022 0.000 1.284 139 A HN 0.523 nan 8.150 nan 0.000 0.415 140 S N 0.383 116.046 115.700 -0.062 0.000 2.519 140 S HA 0.459 4.844 4.470 -0.142 0.000 0.309 140 S C 0.397 174.883 174.600 -0.189 0.000 1.100 140 S CA -0.650 57.265 58.200 -0.475 0.000 1.059 140 S CB 0.763 63.116 63.200 -1.412 0.000 1.008 140 S HN 0.648 nan 8.310 nan 0.000 0.478 141 R N 1.883 122.319 120.500 -0.107 0.000 2.334 141 R HA 0.157 4.412 4.340 -0.142 0.000 0.216 141 R C -0.318 175.956 176.300 -0.043 0.000 0.905 141 R CA 0.414 56.498 56.100 -0.026 0.000 1.064 141 R CB 0.088 30.399 30.300 0.018 0.000 1.046 141 R HN 0.671 nan 8.270 nan 0.000 0.508 142 D N -0.490 119.861 120.400 -0.083 0.000 2.740 142 D HA 0.080 4.635 4.640 -0.142 0.000 0.301 142 D C -0.438 175.884 176.300 0.037 0.000 1.408 142 D CA -0.598 53.388 54.000 -0.024 0.000 0.808 142 D CB 0.055 40.842 40.800 -0.022 0.000 1.128 142 D HN -0.132 nan 8.370 nan 0.000 0.465 143 K N 0.053 120.437 120.400 -0.026 0.000 3.192 143 K HA -0.086 4.149 4.320 -0.142 0.000 0.278 143 K C 0.874 177.465 176.600 -0.015 0.000 1.164 143 K CA 0.486 56.783 56.287 0.016 0.000 0.816 143 K CB -1.834 30.720 32.500 0.090 0.000 1.256 143 K HN 0.624 nan 8.250 nan 0.000 0.497 144 G N -1.328 107.342 108.800 -0.217 0.000 2.163 144 G HA2 -0.333 3.542 3.960 -0.142 0.000 0.213 144 G HA3 -0.333 3.542 3.960 -0.142 0.000 0.213 144 G C 0.379 175.090 174.900 -0.315 0.000 0.991 144 G CA 0.307 45.220 45.100 -0.312 0.000 0.653 144 G HN 0.332 nan 8.290 nan 0.000 0.518 145 Y N 1.385 121.553 120.300 -0.220 0.000 2.397 145 Y HA 0.280 4.742 4.550 -0.146 0.000 0.292 145 Y C 2.070 177.884 175.900 -0.143 0.000 1.115 145 Y CA 1.724 59.764 58.100 -0.100 0.000 1.208 145 Y CB 0.494 38.919 38.460 -0.058 0.000 1.046 145 Y HN 0.485 nan 8.280 nan 0.000 0.552 146 T N -3.511 110.924 114.554 -0.198 0.000 2.906 146 T HA 0.529 4.794 4.350 -0.142 0.000 0.295 146 T C -1.271 173.140 174.700 -0.481 0.000 1.075 146 T CA -0.823 61.175 62.100 -0.170 0.000 1.005 146 T CB 1.755 70.613 68.868 -0.017 0.000 1.136 146 T HN 0.100 nan 8.240 nan 0.000 0.498 147 W N 0.394 121.771 121.300 0.127 0.000 2.950 147 W HA 0.601 5.176 4.660 -0.141 0.000 0.340 147 W C -0.556 176.095 176.519 0.219 0.000 1.139 147 W CA -0.692 56.759 57.345 0.177 0.000 1.188 147 W CB 1.771 31.341 29.460 0.184 0.000 1.426 147 W HN 1.025 nan 8.180 nan 0.000 0.531 148 E N 1.400 121.898 120.200 0.496 0.000 2.293 148 E HA 0.502 4.767 4.350 -0.142 0.000 0.270 148 E C -1.339 175.410 176.600 0.248 0.000 0.879 148 E CA -1.106 55.505 56.400 0.352 0.000 0.756 148 E CB 2.243 32.075 29.700 0.220 0.000 1.208 148 E HN 0.269 nan 8.360 nan 0.000 0.428 149 F N 2.918 122.794 119.950 -0.123 0.000 2.563 149 F HA 0.125 4.576 4.527 -0.127 0.000 0.363 149 F C 0.024 175.604 175.800 -0.366 0.000 1.123 149 F CA 0.245 57.803 58.000 -0.736 0.000 1.307 149 F CB 1.060 39.707 39.000 -0.588 0.000 1.115 149 F HN 0.361 nan 8.300 nan 0.000 0.592 150 V N 2.327 121.481 119.914 -1.267 0.000 2.870 150 V HA 0.224 4.259 4.120 -0.142 0.000 0.232 150 V C 0.118 175.468 176.094 -1.239 0.000 1.161 150 V CA 0.963 62.719 62.300 -0.905 0.000 1.204 150 V CB 0.225 31.708 31.823 -0.568 0.000 1.003 150 V HN 0.892 nan 8.190 nan 0.000 0.499 151 S N -1.069 113.819 115.700 -1.352 0.000 2.565 151 S HA 0.520 4.905 4.470 -0.142 0.000 0.269 151 S C -1.417 172.950 174.600 -0.389 0.000 1.153 151 S CA -0.761 56.971 58.200 -0.781 0.000 0.835 151 S CB 1.647 64.811 63.200 -0.060 0.000 1.122 151 S HN 0.326 nan 8.310 nan 0.000 0.462 152 H N 0.949 120.112 119.070 0.156 0.000 2.620 152 H HA 0.481 4.955 4.556 -0.136 0.000 0.313 152 H C 0.723 175.996 175.328 -0.091 0.000 1.075 152 H CA -0.348 55.774 56.048 0.122 0.000 1.397 152 H CB 1.490 31.340 29.762 0.145 0.000 1.446 152 H HN 0.478 nan 8.280 nan 0.000 0.493 153 V N 1.936 121.738 119.914 -0.187 0.000 2.521 153 V HA 0.254 4.288 4.120 -0.142 0.000 0.239 153 V C 0.955 176.815 176.094 -0.389 0.000 1.053 153 V CA 1.018 62.955 62.300 -0.605 0.000 1.073 153 V CB 0.133 31.369 31.823 -0.980 0.000 0.746 153 V HN 0.829 nan 8.190 nan 0.000 0.476 154 A N 0.517 123.141 122.820 -0.325 0.000 2.429 154 A HA 0.706 4.941 4.320 -0.142 0.000 0.289 154 A C -1.601 175.873 177.584 -0.184 0.000 1.043 154 A CA -0.302 51.569 52.037 -0.276 0.000 0.722 154 A CB 1.540 20.221 19.000 -0.532 0.000 1.243 154 A HN 0.197 nan 8.150 nan 0.000 0.415 155 L N 2.587 123.748 121.223 -0.103 0.000 2.295 155 L HA 0.884 5.139 4.340 -0.142 0.000 0.285 155 L C 0.420 177.249 176.870 -0.068 0.000 1.035 155 L CA 0.498 55.296 54.840 -0.070 0.000 0.806 155 L CB 1.472 43.502 42.059 -0.048 0.000 1.214 155 L HN 0.930 nan 8.230 nan 0.000 0.426 156 G N 2.237 110.983 108.800 -0.090 0.000 3.015 156 G HA2 0.644 4.519 3.960 -0.142 0.000 0.281 156 G HA3 0.644 4.519 3.960 -0.142 0.000 0.281 156 G C -0.490 174.338 174.900 -0.120 0.000 1.386 156 G CA -0.314 44.721 45.100 -0.109 0.000 0.959 156 G HN 0.942 nan 8.290 nan 0.000 0.522 157 G N -1.285 107.439 108.800 -0.126 0.000 2.829 157 G HA2 0.437 4.311 3.960 -0.142 0.000 0.173 157 G HA3 0.437 4.311 3.960 -0.142 0.000 0.173 157 G C -0.085 174.711 174.900 -0.174 0.000 1.476 157 G CA -0.315 44.714 45.100 -0.119 0.000 1.072 157 G HN 0.683 nan 8.290 nan 0.000 0.577 158 E N 0.271 120.398 120.200 -0.121 0.000 2.415 158 E HA 0.342 4.607 4.350 -0.142 0.000 0.263 158 E C 0.384 176.917 176.600 -0.112 0.000 0.995 158 E CA -0.274 56.061 56.400 -0.109 0.000 0.915 158 E CB 0.657 30.332 29.700 -0.041 0.000 0.951 158 E HN 0.398 nan 8.360 nan 0.000 0.449 159 A N 6.783 129.536 122.820 -0.110 0.000 3.077 159 A HA 0.240 4.475 4.320 -0.142 0.000 0.255 159 A C -0.484 177.344 177.584 0.406 0.000 1.728 159 A CA -0.063 51.957 52.037 -0.028 0.000 1.383 159 A CB -0.571 18.423 19.000 -0.010 0.000 1.097 159 A HN 0.534 nan 8.150 nan 0.000 0.634 160 L N 1.220 122.686 121.223 0.405 0.000 2.408 160 L HA 0.423 4.678 4.340 -0.142 0.000 0.268 160 L C -2.245 174.930 176.870 0.509 0.000 0.986 160 L CA -2.134 52.961 54.840 0.424 0.000 0.820 160 L CB 3.125 45.312 42.059 0.215 0.000 1.303 160 L HN 0.133 nan 8.230 nan 0.000 0.411 161 P HA 0.125 nan 4.420 nan 0.000 0.220 161 P C -1.190 176.240 177.300 0.217 0.000 1.806 161 P CA -0.258 63.023 63.100 0.301 0.000 0.976 161 P CB -0.129 31.553 31.700 -0.029 0.000 1.952 162 N N 1.823 120.663 118.700 0.233 0.000 2.362 162 N HA 0.372 5.027 4.740 -0.142 0.000 0.298 162 N C -2.709 172.915 175.510 0.189 0.000 1.048 162 N CA -2.331 50.822 53.050 0.172 0.000 0.858 162 N CB 0.585 39.156 38.487 0.140 0.000 1.218 162 N HN 0.057 nan 8.380 nan 0.000 0.488 163 P HA 0.102 nan 4.420 nan 0.000 0.262 163 P C 0.896 178.338 177.300 0.236 0.000 1.182 163 P CA 0.739 63.988 63.100 0.248 0.000 0.761 163 P CB 0.427 32.340 31.700 0.357 0.000 0.795 164 G N 1.857 110.806 108.800 0.248 0.000 2.279 164 G HA2 -0.208 3.667 3.960 -0.142 0.000 0.223 164 G HA3 -0.208 3.667 3.960 -0.142 0.000 0.223 164 G C 0.065 175.043 174.900 0.130 0.000 1.015 164 G CA -0.322 44.889 45.100 0.186 0.000 0.621 164 G HN 0.456 nan 8.290 nan 0.000 0.506 165 L N 1.335 122.635 121.223 0.129 0.000 2.472 165 L HA 0.514 4.769 4.340 -0.142 0.000 0.260 165 L C 1.705 178.623 176.870 0.079 0.000 1.209 165 L CA 0.643 55.539 54.840 0.093 0.000 0.817 165 L CB 0.696 42.816 42.059 0.102 0.000 1.106 165 L HN 0.365 nan 8.230 nan 0.000 0.479 166 T N -2.703 111.866 114.554 0.026 0.000 3.293 166 T HA 0.299 4.564 4.350 -0.142 0.000 0.276 166 T C -2.257 172.397 174.700 -0.078 0.000 1.003 166 T CA -1.350 60.752 62.100 0.004 0.000 0.916 166 T CB -0.216 68.654 68.868 0.003 0.000 1.134 166 T HN 0.290 nan 8.240 nan 0.000 0.530 167 P HA 0.362 nan 4.420 nan 0.000 0.272 167 P C 0.128 177.157 177.300 -0.451 0.000 1.240 167 P CA -0.247 62.581 63.100 -0.453 0.000 0.791 167 P CB 1.398 32.551 31.700 -0.911 0.000 0.978 168 V N -1.950 117.659 119.914 -0.510 0.000 2.769 168 V HA 0.806 4.841 4.120 -0.142 0.000 0.312 168 V C -1.247 174.633 176.094 -0.356 0.000 1.058 168 V CA -0.790 61.347 62.300 -0.271 0.000 0.952 168 V CB 1.359 33.126 31.823 -0.095 0.000 1.019 168 V HN 0.617 nan 8.190 nan 0.000 0.445 169 W N -0.273 121.143 121.300 0.193 0.000 3.075 169 W HA 0.729 5.303 4.660 -0.143 0.000 0.334 169 W C -0.263 176.386 176.519 0.218 0.000 1.243 169 W CA -0.691 56.766 57.345 0.186 0.000 1.170 169 W CB 0.941 30.523 29.460 0.202 0.000 1.452 169 W HN 0.764 nan 8.180 nan 0.000 0.572 170 E N 0.337 120.800 120.200 0.439 0.000 2.264 170 E HA -0.169 4.096 4.350 -0.142 0.000 0.223 170 E C -2.434 174.393 176.600 0.378 0.000 1.220 170 E CA -0.115 56.521 56.400 0.393 0.000 0.692 170 E CB -1.251 28.695 29.700 0.409 0.000 1.203 170 E HN 0.030 nan 8.360 nan 0.000 0.384 171 P HA 0.154 nan 4.420 nan 0.000 0.271 171 P C -0.688 176.824 177.300 0.353 0.000 1.218 171 P CA 0.207 63.474 63.100 0.279 0.000 0.780 171 P CB 0.439 32.207 31.700 0.114 0.000 0.901 172 F N 3.169 123.257 119.950 0.230 0.000 2.573 172 F HA 0.415 4.861 4.527 -0.135 0.000 0.316 172 F C -1.558 174.366 175.800 0.207 0.000 1.148 172 F CA -0.840 57.278 58.000 0.197 0.000 0.940 172 F CB 1.107 40.197 39.000 0.150 0.000 1.214 172 F HN 0.022 nan 8.300 nan 0.000 0.448 176 Y N 3.157 123.558 120.300 0.168 0.000 2.301 176 Y HA 0.511 4.976 4.550 -0.142 0.000 0.325 176 Y C 0.423 176.393 175.900 0.116 0.000 1.103 176 Y CA -0.664 57.499 58.100 0.105 0.000 1.182 176 Y CB 0.370 38.802 38.460 -0.048 0.000 1.139 176 Y HN 0.849 nan 8.280 nan 0.000 0.443 177 K N 1.292 121.508 120.400 -0.308 0.000 1.699 177 K HA -0.289 3.946 4.320 -0.142 0.000 0.127 177 K C 0.908 177.471 176.600 -0.062 0.000 1.157 177 K CA 1.801 57.933 56.287 -0.259 0.000 0.341 177 K CB -0.810 31.416 32.500 -0.458 0.000 0.645 177 K HN 0.743 nan 8.250 nan 0.000 0.848 178 E N 3.171 123.341 120.200 -0.050 0.000 2.476 178 E HA 0.062 4.327 4.350 -0.142 0.000 0.191 178 E C -0.340 176.395 176.600 0.224 0.000 1.064 178 E CA 0.814 57.222 56.400 0.013 0.000 0.866 178 E CB 0.256 29.941 29.700 -0.025 0.000 0.952 178 E HN 0.309 nan 8.360 nan 0.000 0.492 179 K N 0.635 121.194 120.400 0.265 0.000 2.203 179 K HA 0.442 4.677 4.320 -0.142 0.000 0.251 179 K C -0.919 175.827 176.600 0.244 0.000 0.944 179 K CA -1.068 55.380 56.287 0.269 0.000 0.829 179 K CB 1.849 34.437 32.500 0.146 0.000 1.125 179 K HN -0.027 nan 8.250 nan 0.000 0.430 180 L N 3.793 124.917 121.223 -0.165 0.000 2.295 180 L HA 0.485 4.740 4.340 -0.142 0.000 0.285 180 L C -1.139 175.647 176.870 -0.141 0.000 1.035 180 L CA -0.210 54.413 54.840 -0.363 0.000 0.806 180 L CB 0.854 42.357 42.059 -0.928 0.000 1.214 180 L HN 0.513 nan 8.230 nan 0.000 0.426 181 I N 5.808 126.319 120.570 -0.098 0.000 2.412 181 I HA 0.351 4.435 4.170 -0.142 0.000 0.296 181 I C -0.749 175.303 176.117 -0.110 0.000 0.987 181 I CA -0.623 60.585 61.300 -0.153 0.000 1.180 181 I CB 1.802 39.543 38.000 -0.432 0.000 1.340 181 I HN 0.492 nan 8.210 nan 0.000 0.455 182 L N 7.074 128.295 121.223 -0.004 0.000 2.318 182 L HA 0.468 4.723 4.340 -0.142 0.000 0.277 182 L C -1.213 175.739 176.870 0.137 0.000 1.008 182 L CA -0.404 54.479 54.840 0.072 0.000 0.846 182 L CB 0.543 42.591 42.059 -0.019 0.000 1.220 182 L HN 0.435 nan 8.230 nan 0.000 0.423 183 Y N 4.474 124.964 120.300 0.316 0.000 2.320 183 Y HA 0.521 4.986 4.550 -0.141 0.000 0.324 183 Y C -0.109 176.024 175.900 0.389 0.000 1.190 183 Y CA -0.090 58.199 58.100 0.315 0.000 1.215 183 Y CB 1.081 39.742 38.460 0.335 0.000 1.221 183 Y HN 0.535 nan 8.280 nan 0.000 0.486 184 Y N -2.645 117.848 120.300 0.321 0.000 2.871 184 Y HA 0.720 5.185 4.550 -0.143 0.000 0.331 184 Y C -1.319 174.713 175.900 0.219 0.000 1.378 184 Y CA -1.656 56.591 58.100 0.244 0.000 1.079 184 Y CB 0.679 39.239 38.460 0.166 0.000 1.441 184 Y HN 0.328 nan 8.280 nan 0.000 0.446 185 S N 1.093 117.057 115.700 0.440 0.000 2.509 185 S HA 0.484 4.869 4.470 -0.142 0.000 0.297 185 S C -1.694 173.164 174.600 0.430 0.000 1.118 185 S CA -0.480 57.933 58.200 0.356 0.000 1.074 185 S CB 1.215 64.672 63.200 0.428 0.000 1.038 185 S HN 0.614 nan 8.310 nan 0.000 0.498 186 D N 1.066 121.622 120.400 0.261 0.000 2.788 186 D HA 0.239 4.794 4.640 -0.142 0.000 0.247 186 D C -0.346 176.049 176.300 0.158 0.000 1.236 186 D CA -0.378 53.744 54.000 0.203 0.000 0.898 186 D CB 1.330 42.180 40.800 0.084 0.000 1.401 186 D HN 0.454 nan 8.370 nan 0.000 0.549 187 Q N 2.099 121.988 119.800 0.149 0.000 2.198 187 Q HA 0.206 4.461 4.340 -0.142 0.000 0.209 187 Q C 1.221 177.272 176.000 0.085 0.000 0.848 187 Q CA -0.113 55.769 55.803 0.131 0.000 0.974 187 Q CB 1.026 29.871 28.738 0.177 0.000 1.115 187 Q HN 0.280 nan 8.270 nan 0.000 0.494 188 R N 0.780 121.321 120.500 0.069 0.000 2.189 188 R HA -0.067 4.188 4.340 -0.142 0.000 0.218 188 R C 0.595 176.932 176.300 0.061 0.000 1.074 188 R CA 0.704 56.836 56.100 0.053 0.000 0.991 188 R CB 0.140 30.467 30.300 0.045 0.000 0.883 188 R HN 0.062 nan 8.270 nan 0.000 0.457 189 D N 1.367 121.812 120.400 0.075 0.000 2.994 189 D HA -0.030 4.525 4.640 -0.142 0.000 0.240 189 D C 0.276 176.638 176.300 0.105 0.000 1.195 189 D CA -0.135 53.919 54.000 0.090 0.000 0.957 189 D CB -0.339 40.537 40.800 0.126 0.000 1.105 189 D HN 0.176 nan 8.370 nan 0.000 0.477 190 N N 0.063 118.828 118.700 0.109 0.000 2.461 190 N HA -0.064 4.591 4.740 -0.142 0.000 0.188 190 N C 1.093 176.758 175.510 0.259 0.000 1.134 190 N CA 0.204 53.357 53.050 0.171 0.000 0.878 190 N CB 0.021 38.593 38.487 0.142 0.000 0.972 190 N HN 0.164 nan 8.380 nan 0.000 0.456 191 A N -0.557 122.358 122.820 0.159 0.000 2.238 191 A HA 0.181 4.416 4.320 -0.142 0.000 0.210 191 A C 1.488 179.158 177.584 0.143 0.000 1.179 191 A CA 0.717 52.822 52.037 0.114 0.000 0.827 191 A CB -0.025 18.991 19.000 0.028 0.000 0.856 191 A HN 0.369 nan 8.150 nan 0.000 0.488 192 T N -1.487 113.142 114.554 0.126 0.000 3.057 192 T HA 0.241 4.506 4.350 -0.142 0.000 0.254 192 T C 0.095 174.468 174.700 -0.546 0.000 0.965 192 T CA 0.160 62.163 62.100 -0.162 0.000 0.978 192 T CB 0.113 68.807 68.868 -0.290 0.000 1.169 192 T HN 0.505 nan 8.240 nan 0.000 0.489 193 H N 0.523 119.508 119.070 -0.141 0.000 2.782 193 H HA 0.442 4.913 4.556 -0.141 0.000 0.347 193 H C 0.760 175.735 175.328 -0.588 0.000 1.038 193 H CA -0.502 55.300 56.048 -0.409 0.000 1.255 193 H CB 2.134 31.791 29.762 -0.175 0.000 1.623 193 H HN 0.048 nan 8.280 nan 0.000 0.525 194 S N 2.464 117.649 115.700 -0.857 0.000 2.370 194 S HA -0.158 4.227 4.470 -0.142 0.000 0.226 194 S C 0.709 175.268 174.600 -0.069 0.000 1.033 194 S CA 1.617 59.511 58.200 -0.510 0.000 1.011 194 S CB 0.285 63.269 63.200 -0.360 0.000 0.852 194 S HN 0.723 nan 8.310 nan 0.000 0.457 195 Q N -0.260 119.546 119.800 0.009 0.000 2.418 195 Q HA 0.526 4.781 4.340 -0.142 0.000 0.282 195 Q C -1.756 174.270 176.000 0.044 0.000 1.044 195 Q CA -0.959 54.904 55.803 0.100 0.000 0.813 195 Q CB 1.532 30.385 28.738 0.193 0.000 1.428 195 Q HN 0.465 nan 8.270 nan 0.000 0.402 196 K N 1.650 122.052 120.400 0.003 0.000 2.469 196 K HA 0.637 4.872 4.320 -0.142 0.000 0.268 196 K C -1.465 175.082 176.600 -0.088 0.000 1.027 196 K CA -0.954 55.258 56.287 -0.126 0.000 0.893 196 K CB 1.363 33.678 32.500 -0.307 0.000 1.460 196 K HN 0.466 nan 8.250 nan 0.000 0.449 197 L N 1.826 122.958 121.223 -0.152 0.000 2.322 197 L HA 0.650 4.905 4.340 -0.142 0.000 0.281 197 L C -0.408 176.376 176.870 -0.143 0.000 1.014 197 L CA -1.014 53.770 54.840 -0.093 0.000 0.815 197 L CB 1.790 43.819 42.059 -0.049 0.000 1.247 197 L HN 0.666 nan 8.230 nan 0.000 0.421 198 V N -0.895 118.893 119.914 -0.209 0.000 3.182 198 V HA 0.707 4.742 4.120 -0.142 0.000 0.308 198 V C -1.190 174.724 176.094 -0.301 0.000 1.240 198 V CA -0.587 61.525 62.300 -0.314 0.000 1.063 198 V CB 2.167 33.715 31.823 -0.458 0.000 1.076 198 V HN 0.922 nan 8.190 nan 0.000 0.446 199 H N -0.071 118.818 119.070 -0.303 0.000 3.008 199 H HA 0.723 5.193 4.556 -0.143 0.000 0.354 199 H C -1.688 173.579 175.328 -0.102 0.000 1.252 199 H CA -0.859 55.039 56.048 -0.251 0.000 1.117 199 H CB 2.419 31.959 29.762 -0.371 0.000 1.857 199 H HN 0.790 nan 8.280 nan 0.000 0.547 200 Q N 0.707 120.636 119.800 0.214 0.000 2.484 200 Q HA 0.476 4.731 4.340 -0.142 0.000 0.285 200 Q C -0.825 175.447 176.000 0.453 0.000 1.097 200 Q CA -1.112 54.865 55.803 0.289 0.000 0.802 200 Q CB 2.992 31.911 28.738 0.303 0.000 1.444 200 Q HN 0.858 nan 8.270 nan 0.000 0.429 201 T N -2.424 112.375 114.554 0.409 0.000 2.901 201 T HA 0.754 5.019 4.350 -0.142 0.000 0.293 201 T C -0.573 174.155 174.700 0.046 0.000 1.084 201 T CA -0.701 61.544 62.100 0.242 0.000 1.008 201 T CB 2.132 71.077 68.868 0.129 0.000 1.170 201 T HN 0.494 nan 8.240 nan 0.000 0.509 202 T N -0.334 114.058 114.554 -0.269 0.000 2.894 202 T HA 0.582 4.847 4.350 -0.142 0.000 0.309 202 T C 0.654 175.187 174.700 -0.278 0.000 1.208 202 T CA 0.067 61.844 62.100 -0.538 0.000 1.016 202 T CB 1.656 69.683 68.868 -1.402 0.000 1.192 202 T HN 1.059 nan 8.240 nan 0.000 0.491 203 T N -0.955 113.509 114.554 -0.149 0.000 3.044 203 T HA 0.236 4.501 4.350 -0.142 0.000 0.260 203 T C 0.541 175.331 174.700 0.151 0.000 1.019 203 T CA 0.597 62.752 62.100 0.091 0.000 0.921 203 T CB 0.016 68.926 68.868 0.070 0.000 1.053 203 T HN 0.643 nan 8.240 nan 0.000 0.533 204 D N 0.251 120.628 120.400 -0.039 0.000 2.516 204 D HA 0.210 4.765 4.640 -0.142 0.000 0.241 204 D C 1.086 177.373 176.300 -0.022 0.000 1.246 204 D CA -0.487 53.529 54.000 0.027 0.000 0.808 204 D CB -0.518 40.276 40.800 -0.009 0.000 1.147 204 D HN 0.319 nan 8.370 nan 0.000 0.527 205 L N -1.067 119.980 121.223 -0.294 0.000 5.051 205 L HA -0.287 3.968 4.340 -0.142 0.000 0.432 205 L C 1.169 177.870 176.870 -0.282 0.000 1.055 205 L CA 1.260 55.880 54.840 -0.366 0.000 1.095 205 L CB -0.746 41.209 42.059 -0.174 0.000 1.957 205 L HN 0.136 nan 8.230 nan 0.000 0.727 206 K N -0.205 120.036 120.400 -0.264 0.000 2.325 206 K HA 0.198 4.433 4.320 -0.142 0.000 0.203 206 K C 0.792 177.301 176.600 -0.152 0.000 1.128 206 K CA 0.238 56.446 56.287 -0.131 0.000 0.931 206 K CB 0.349 32.824 32.500 -0.042 0.000 1.125 206 K HN 0.185 nan 8.250 nan 0.000 0.487 207 K N 0.829 121.084 120.400 -0.241 0.000 2.234 207 K HA 0.139 4.374 4.320 -0.142 0.000 0.277 207 K C -1.339 175.077 176.600 -0.307 0.000 1.038 207 K CA -0.375 55.825 56.287 -0.145 0.000 0.888 207 K CB 0.546 33.003 32.500 -0.072 0.000 1.091 207 K HN -0.154 nan 8.250 nan 0.000 0.467 208 W N 3.046 124.349 121.300 0.006 0.000 2.551 208 W HA 0.241 4.824 4.660 -0.128 0.000 0.330 208 W C 0.517 177.046 176.519 0.015 0.000 1.063 208 W CA -0.583 56.767 57.345 0.008 0.000 1.222 208 W CB 1.486 30.953 29.460 0.011 0.000 1.349 208 W HN 0.645 nan 8.180 nan 0.000 0.536 209 S N 1.998 117.848 115.700 0.249 0.000 2.598 209 S HA 0.231 4.616 4.470 -0.142 0.000 0.256 209 S C 0.293 174.972 174.600 0.132 0.000 1.350 209 S CA -0.538 57.750 58.200 0.147 0.000 0.984 209 S CB 0.479 63.751 63.200 0.120 0.000 0.930 209 S HN 0.471 nan 8.310 nan 0.000 0.577 210 K N 0.203 120.642 120.400 0.066 0.000 2.440 210 K HA 0.172 4.407 4.320 -0.142 0.000 0.270 210 K C -0.384 176.212 176.600 -0.007 0.000 0.980 210 K CA -0.318 55.988 56.287 0.031 0.000 0.953 210 K CB 0.143 32.644 32.500 0.001 0.000 0.925 210 K HN 0.430 nan 8.250 nan 0.000 0.497 211 V N 2.764 122.666 119.914 -0.021 0.000 2.655 211 V HA 0.010 4.045 4.120 -0.142 0.000 0.300 211 V C 0.068 176.043 176.094 -0.199 0.000 1.044 211 V CA -0.013 62.234 62.300 -0.089 0.000 1.095 211 V CB 1.026 32.821 31.823 -0.047 0.000 0.952 211 V HN 0.383 nan 8.190 nan 0.000 0.485 212 V N 4.168 123.844 119.914 -0.398 0.000 2.555 212 V HA 0.385 4.420 4.120 -0.142 0.000 0.302 212 V C -0.380 175.467 176.094 -0.411 0.000 1.038 212 V CA -1.008 61.017 62.300 -0.458 0.000 0.887 212 V CB 2.047 33.424 31.823 -0.743 0.000 0.991 212 V HN 0.796 nan 8.190 nan 0.000 0.434 213 D N 2.833 123.078 120.400 -0.259 0.000 2.351 213 D HA 0.224 4.779 4.640 -0.142 0.000 0.251 213 D C 0.328 176.522 176.300 -0.177 0.000 1.137 213 D CA -0.037 53.831 54.000 -0.221 0.000 0.879 213 D CB 1.709 42.387 40.800 -0.204 0.000 1.181 213 D HN 0.524 nan 8.370 nan 0.000 0.448 214 D N 0.150 120.459 120.400 -0.151 0.000 2.379 214 D HA 0.033 4.588 4.640 -0.142 0.000 0.218 214 D C 0.025 176.156 176.300 -0.283 0.000 1.006 214 D CA 0.727 54.638 54.000 -0.147 0.000 0.893 214 D CB 0.721 41.474 40.800 -0.078 0.000 1.019 214 D HN 0.219 nan 8.370 nan 0.000 0.503 215 T N 0.600 114.959 114.554 -0.325 0.000 3.767 215 T HA 0.284 4.549 4.350 -0.142 0.000 0.360 215 T C -1.343 173.035 174.700 -0.537 0.000 1.181 215 T CA -0.912 60.900 62.100 -0.480 0.000 1.110 215 T CB 2.205 70.713 68.868 -0.600 0.000 1.201 215 T HN 0.026 nan 8.240 nan 0.000 0.474 216 K N 2.211 122.193 120.400 -0.696 0.000 2.551 216 K HA 0.685 4.920 4.320 -0.142 0.000 0.269 216 K C -2.025 174.120 176.600 -0.759 0.000 0.949 216 K CA -0.942 54.935 56.287 -0.682 0.000 0.849 216 K CB 1.824 33.872 32.500 -0.753 0.000 1.411 216 K HN 0.432 nan 8.250 nan 0.000 0.432 217 Y N 0.012 120.206 120.300 -0.176 0.000 2.524 217 Y HA 0.481 4.946 4.550 -0.142 0.000 0.344 217 Y C 0.977 176.980 175.900 0.172 0.000 1.012 217 Y CA -0.388 57.699 58.100 -0.021 0.000 1.068 217 Y CB 2.421 40.859 38.460 -0.036 0.000 1.249 217 Y HN 0.873 nan 8.280 nan 0.000 0.468 218 A N 0.076 123.072 122.820 0.293 0.000 1.970 218 A HA -0.075 4.160 4.320 -0.142 0.000 0.216 218 A C 0.755 178.439 177.584 0.166 0.000 1.170 218 A CA 0.733 52.894 52.037 0.207 0.000 0.645 218 A CB -0.324 18.757 19.000 0.136 0.000 0.816 218 A HN 0.763 nan 8.150 nan 0.000 0.447 219 D N -0.949 119.574 120.400 0.206 0.000 2.401 219 D HA -0.033 4.522 4.640 -0.142 0.000 0.254 219 D C 0.716 177.128 176.300 0.185 0.000 1.192 219 D CA -0.168 53.955 54.000 0.204 0.000 0.885 219 D CB 0.324 41.260 40.800 0.226 0.000 1.147 219 D HN 0.414 nan 8.370 nan 0.000 0.478 220 Y N 5.076 125.357 120.300 -0.032 0.000 2.181 220 Y HA -0.328 4.137 4.550 -0.141 0.000 0.284 220 Y C 0.981 176.755 175.900 -0.210 0.000 1.179 220 Y CA 1.730 59.697 58.100 -0.222 0.000 1.179 220 Y CB -0.202 37.984 38.460 -0.457 0.000 0.973 220 Y HN 0.534 nan 8.280 nan 0.000 0.519 221 Y N 0.174 120.630 120.300 0.261 0.000 2.583 221 Y HA 0.249 4.714 4.550 -0.142 0.000 0.293 221 Y C 1.526 177.569 175.900 0.239 0.000 1.157 221 Y CA -0.076 58.163 58.100 0.231 0.000 1.315 221 Y CB -0.843 37.775 38.460 0.264 0.000 1.021 221 Y HN 0.140 nan 8.280 nan 0.000 0.536 222 A N 1.372 124.363 122.820 0.284 0.000 2.462 222 A HA 0.370 4.605 4.320 -0.142 0.000 0.243 222 A C 0.433 178.161 177.584 0.239 0.000 1.076 222 A CA -0.273 51.927 52.037 0.273 0.000 0.773 222 A CB 0.080 19.254 19.000 0.289 0.000 1.010 222 A HN 0.470 nan 8.150 nan 0.000 0.493 223 R N 2.703 123.365 120.500 0.270 0.000 2.629 223 R HA 0.247 4.502 4.340 -0.142 0.000 0.277 223 R C -2.888 173.562 176.300 0.251 0.000 1.637 223 R CA -1.557 54.696 56.100 0.256 0.000 1.663 223 R CB 1.195 31.698 30.300 0.339 0.000 1.228 223 R HN 0.553 nan 8.270 nan 0.000 0.632 224 P HA 0.077 nan 4.420 nan 0.000 0.266 224 P C -0.035 177.365 177.300 0.166 0.000 1.195 224 P CA 0.381 63.600 63.100 0.198 0.000 0.768 224 P CB 1.479 33.205 31.700 0.042 0.000 0.838 228 T N -1.522 112.468 114.554 -0.939 0.000 2.901 228 T HA 0.848 5.113 4.350 -0.142 0.000 0.293 228 T C -0.713 173.292 174.700 -1.158 0.000 1.084 228 T CA -0.757 60.423 62.100 -1.534 0.000 1.008 228 T CB 2.007 69.988 68.868 -1.477 0.000 1.170 228 T HN 0.292 nan 8.240 nan 0.000 0.509 229 V N 0.074 119.330 119.914 -1.097 0.000 2.971 229 V HA 0.921 4.956 4.120 -0.142 0.000 0.309 229 V C -0.413 175.697 176.094 0.028 0.000 1.130 229 V CA -0.934 61.159 62.300 -0.345 0.000 0.964 229 V CB 1.634 33.363 31.823 -0.155 0.000 1.029 229 V HN 1.500 nan 8.190 nan 0.000 0.427 230 A N 2.647 125.564 122.820 0.162 0.000 2.515 230 A HA 0.796 5.031 4.320 -0.142 0.000 0.298 230 A C -0.965 176.751 177.584 0.220 0.000 1.059 230 A CA -0.792 51.400 52.037 0.258 0.000 0.698 230 A CB 1.881 21.027 19.000 0.243 0.000 1.289 230 A HN 0.778 nan 8.150 nan 0.000 0.404 231 K N 1.936 122.408 120.400 0.120 0.000 2.234 231 K HA 0.616 4.851 4.320 -0.142 0.000 0.282 231 K C -0.919 175.367 176.600 -0.524 0.000 1.039 231 K CA -0.270 55.828 56.287 -0.316 0.000 0.928 231 K CB 0.422 32.760 32.500 -0.271 0.000 1.039 231 K HN 0.657 nan 8.250 nan 0.000 0.470 232 L N 5.741 126.565 121.223 -0.665 0.000 2.358 232 L HA 0.408 4.663 4.340 -0.142 0.000 0.268 232 L C -1.453 174.913 176.870 -0.840 0.000 1.032 232 L CA -2.089 52.215 54.840 -0.892 0.000 0.805 232 L CB 1.523 43.296 42.059 -0.477 0.000 1.253 232 L HN 0.636 nan 8.230 nan 0.000 0.452 233 P HA -0.016 nan 4.420 nan 0.000 0.249 233 P C 0.055 177.213 177.300 -0.236 0.000 1.229 233 P CA 0.381 63.198 63.100 -0.472 0.000 0.788 233 P CB -0.011 31.527 31.700 -0.269 0.000 1.072 234 N N 0.242 118.813 118.700 -0.215 0.000 2.322 234 N HA -0.025 4.630 4.740 -0.142 0.000 0.216 234 N C 0.052 175.495 175.510 -0.111 0.000 1.144 234 N CA -0.466 52.513 53.050 -0.118 0.000 0.830 234 N CB -1.529 36.910 38.487 -0.081 0.000 1.034 234 N HN 0.008 nan 8.380 nan 0.000 0.484 235 N N -0.652 117.946 118.700 -0.170 0.000 2.753 235 N HA -0.186 4.469 4.740 -0.142 0.000 0.251 235 N C -1.104 174.341 175.510 -0.108 0.000 1.097 235 N CA 0.923 53.890 53.050 -0.139 0.000 0.786 235 N CB -0.572 37.895 38.487 -0.034 0.000 1.137 235 N HN 0.568 nan 8.380 nan 0.000 0.566 236 E N -0.436 119.680 120.200 -0.140 0.000 2.250 236 E HA 0.379 4.644 4.350 -0.142 0.000 0.265 236 E C -0.725 175.783 176.600 -0.152 0.000 1.033 236 E CA -0.379 56.008 56.400 -0.022 0.000 0.888 236 E CB 0.890 30.611 29.700 0.036 0.000 1.151 236 E HN 0.124 nan 8.360 nan 0.000 0.412 237 Y N 0.241 120.621 120.300 0.132 0.000 2.446 237 Y HA 0.437 4.901 4.550 -0.143 0.000 0.345 237 Y C -0.090 176.009 175.900 0.332 0.000 0.984 237 Y CA -0.810 57.426 58.100 0.226 0.000 1.058 237 Y CB 1.668 40.321 38.460 0.322 0.000 1.220 237 Y HN 0.357 nan 8.280 nan 0.000 0.455 238 I N 3.312 124.090 120.570 0.348 0.000 2.377 238 I HA 0.340 4.425 4.170 -0.142 0.000 0.293 238 I C -1.708 174.460 176.117 0.085 0.000 0.987 238 I CA -0.903 60.550 61.300 0.256 0.000 1.185 238 I CB 0.957 39.056 38.000 0.165 0.000 1.341 238 I HN 0.690 nan 8.210 nan 0.000 0.455 239 Y N 7.422 127.542 120.300 -0.300 0.000 2.328 239 Y HA 0.625 5.089 4.550 -0.143 0.000 0.333 239 Y C -1.464 174.304 175.900 -0.220 0.000 0.958 239 Y CA -0.536 57.168 58.100 -0.659 0.000 1.167 239 Y CB 1.312 38.682 38.460 -1.817 0.000 1.151 239 Y HN 0.283 nan 8.280 nan 0.000 0.470 240 V N 7.835 127.416 119.914 -0.555 0.000 2.628 240 V HA 0.592 4.627 4.120 -0.142 0.000 0.306 240 V C -1.183 174.656 176.094 -0.424 0.000 1.045 240 V CA -0.830 61.244 62.300 -0.377 0.000 0.905 240 V CB 1.500 33.131 31.823 -0.320 0.000 0.997 240 V HN 0.746 nan 8.190 nan 0.000 0.436 241 Y N 0.574 120.662 120.300 -0.354 0.000 2.677 241 Y HA 0.659 5.124 4.550 -0.142 0.000 0.334 241 Y C -0.694 175.126 175.900 -0.134 0.000 1.196 241 Y CA -1.489 56.433 58.100 -0.296 0.000 1.059 241 Y CB 1.137 39.407 38.460 -0.316 0.000 1.315 241 Y HN 0.713 nan 8.280 nan 0.000 0.455 242 E N 1.339 121.568 120.200 0.048 0.000 2.249 242 E HA 0.233 4.498 4.350 -0.142 0.000 0.280 242 E C -1.687 175.038 176.600 0.208 0.000 1.016 242 E CA -0.911 55.511 56.400 0.035 0.000 0.830 242 E CB 1.788 31.546 29.700 0.096 0.000 1.081 242 E HN 0.678 nan 8.360 nan 0.000 0.395 243 Y N 3.013 123.219 120.300 -0.157 0.000 2.804 243 Y HA 0.357 4.822 4.550 -0.141 0.000 0.330 243 Y C 0.040 175.668 175.900 -0.455 0.000 1.092 243 Y CA -1.673 56.269 58.100 -0.263 0.000 1.315 243 Y CB 0.361 38.393 38.460 -0.714 0.000 1.188 243 Y HN 0.733 nan 8.280 nan 0.000 0.512 244 G N 2.208 110.977 108.800 -0.052 0.000 2.254 244 G HA2 0.384 4.258 3.960 -0.142 0.000 0.253 244 G HA3 0.384 4.258 3.960 -0.142 0.000 0.253 244 G C 0.938 175.385 174.900 -0.756 0.000 1.246 244 G CA 0.306 45.009 45.100 -0.661 0.000 0.946 244 G HN 1.489 nan 8.290 nan 0.000 0.474 245 G N 1.235 109.077 108.800 -1.597 0.000 2.141 245 G HA2 0.060 3.935 3.960 -0.142 0.000 0.242 245 G HA3 0.060 3.935 3.960 -0.142 0.000 0.242 245 G C 0.859 175.161 174.900 -0.996 0.000 0.982 245 G CA 0.372 44.724 45.100 -1.246 0.000 0.662 245 G HN 1.574 nan 8.290 nan 0.000 0.527 246 G N 0.583 108.515 108.800 -1.447 0.000 2.554 246 G HA2 0.523 4.397 3.960 -0.142 0.000 0.238 246 G HA3 0.523 4.397 3.960 -0.142 0.000 0.238 246 G C -1.201 173.338 174.900 -0.601 0.000 1.259 246 G CA -0.108 43.916 45.100 -1.794 0.000 0.843 246 G HN 0.306 nan 8.290 nan 0.000 0.582 247 P HA 0.065 nan 4.420 nan 0.000 0.269 247 P C -0.241 177.123 177.300 0.107 0.000 1.215 247 P CA -0.082 62.964 63.100 -0.090 0.000 0.780 247 P CB 0.361 32.031 31.700 -0.050 0.000 0.898 248 N N -1.890 116.797 118.700 -0.021 0.000 2.753 248 N HA -0.097 4.558 4.740 -0.142 0.000 0.252 248 N C -2.321 172.909 175.510 -0.467 0.000 1.071 248 N CA -0.282 52.692 53.050 -0.127 0.000 0.690 248 N CB -1.442 37.026 38.487 -0.030 0.000 0.906 248 N HN 0.456 nan 8.380 nan 0.000 0.552 249 P HA 0.168 nan 4.420 nan 0.000 0.271 249 P C -2.340 174.424 177.300 -0.894 0.000 1.218 249 P CA -0.707 61.614 63.100 -1.299 0.000 0.780 249 P CB 0.246 31.579 31.700 -0.611 0.000 0.901 250 P HA 0.102 nan 4.420 nan 0.000 0.274 250 P C -0.311 176.801 177.300 -0.314 0.000 1.231 250 P CA -0.243 62.532 63.100 -0.542 0.000 0.790 250 P CB 0.274 31.700 31.700 -0.457 0.000 0.951 251 A N 1.649 124.337 122.820 -0.219 0.000 2.591 251 A HA 0.328 4.562 4.320 -0.142 0.000 0.244 251 A C 1.492 179.006 177.584 -0.117 0.000 1.031 251 A CA 0.936 52.886 52.037 -0.145 0.000 0.767 251 A CB -1.668 17.267 19.000 -0.108 0.000 0.942 251 A HN 0.994 nan 8.150 nan 0.000 0.514 252 G N 0.690 109.434 108.800 -0.094 0.000 2.141 252 G HA2 -0.023 3.852 3.960 -0.142 0.000 0.242 252 G HA3 -0.023 3.852 3.960 -0.142 0.000 0.242 252 G C 0.272 175.137 174.900 -0.058 0.000 0.982 252 G CA 0.772 45.833 45.100 -0.065 0.000 0.662 252 G HN 2.132 nan 8.290 nan 0.000 0.527 253 S N -0.144 115.503 115.700 -0.088 0.000 2.541 253 S HA 0.595 4.980 4.470 -0.142 0.000 0.280 253 S C 0.297 174.856 174.600 -0.068 0.000 1.112 253 S CA 0.349 58.515 58.200 -0.057 0.000 0.925 253 S CB 1.781 64.937 63.200 -0.075 0.000 1.067 253 S HN 0.532 nan 8.310 nan 0.000 0.479 254 D N 2.333 122.733 120.400 0.000 0.000 2.469 254 D HA 0.103 4.658 4.640 -0.142 0.000 0.213 254 D C -0.400 175.955 176.300 0.090 0.000 1.135 254 D CA 0.020 54.021 54.000 0.002 0.000 0.834 254 D CB 0.154 40.958 40.800 0.007 0.000 1.009 254 D HN 0.468 nan 8.370 nan 0.000 0.507 255 Y N 1.157 121.446 120.300 -0.018 0.000 2.399 255 Y HA 0.439 4.904 4.550 -0.142 0.000 0.327 255 Y C -1.683 174.275 175.900 0.096 0.000 1.111 255 Y CA -1.059 57.037 58.100 -0.006 0.000 1.047 255 Y CB 1.201 39.641 38.460 -0.034 0.000 1.259 255 Y HN 0.051 nan 8.280 nan 0.000 0.434 256 W N 5.154 126.173 121.300 -0.469 0.000 3.039 256 W HA 0.628 5.204 4.660 -0.141 0.000 0.354 256 W C -2.318 173.837 176.519 -0.607 0.000 1.206 256 W CA -2.460 54.721 57.345 -0.273 0.000 1.134 256 W CB 0.316 29.714 29.460 -0.103 0.000 1.493 256 W HN 0.464 nan 8.180 nan 0.000 0.591 257 F N 2.431 122.179 119.950 -0.336 0.000 2.597 257 F HA 0.298 4.740 4.527 -0.142 0.000 0.336 257 F C -2.087 173.339 175.800 -0.624 0.000 1.432 257 F CA -1.920 55.840 58.000 -0.400 0.000 1.120 257 F CB 0.227 39.155 39.000 -0.120 0.000 1.253 257 F HN -0.335 nan 8.300 nan 0.000 0.546 258 P HA 0.038 nan 4.420 nan 0.000 0.269 258 P C -0.076 176.982 177.300 -0.403 0.000 1.215 258 P CA 0.126 62.653 63.100 -0.955 0.000 0.780 258 P CB 1.673 32.633 31.700 -1.233 0.000 0.898 259 V N 3.433 123.105 119.914 -0.404 0.000 2.498 259 V HA 0.176 4.211 4.120 -0.142 0.000 0.279 259 V C -0.033 175.848 176.094 -0.354 0.000 1.048 259 V CA 0.326 62.410 62.300 -0.360 0.000 0.967 259 V CB -0.572 30.987 31.823 -0.439 0.000 0.988 259 V HN 0.439 nan 8.190 nan 0.000 0.473 260 Y N 4.155 124.072 120.300 -0.638 0.000 2.602 260 Y HA 0.767 5.232 4.550 -0.142 0.000 0.342 260 Y C -0.198 175.332 175.900 -0.617 0.000 1.029 260 Y CA -1.098 56.625 58.100 -0.628 0.000 1.080 260 Y CB 2.165 40.191 38.460 -0.723 0.000 1.284 260 Y HN 0.691 nan 8.280 nan 0.000 0.485 261 Y N -1.681 118.481 120.300 -0.230 0.000 2.655 261 Y HA 0.891 5.356 4.550 -0.142 0.000 0.336 261 Y C -1.405 174.671 175.900 0.294 0.000 1.154 261 Y CA -1.702 56.385 58.100 -0.022 0.000 1.055 261 Y CB 1.587 40.039 38.460 -0.012 0.000 1.295 261 Y HN 0.505 nan 8.280 nan 0.000 0.465 262 R N 1.269 122.026 120.500 0.429 0.000 2.808 262 R HA 0.777 5.032 4.340 -0.142 0.000 0.272 262 R C -1.840 174.756 176.300 0.494 0.000 0.995 262 R CA -1.083 55.261 56.100 0.406 0.000 0.917 262 R CB 2.751 33.275 30.300 0.373 0.000 1.217 262 R HN 0.710 nan 8.270 nan 0.000 0.471 263 L N 0.349 121.880 121.223 0.513 0.000 2.386 263 L HA 0.654 4.909 4.340 -0.142 0.000 0.271 263 L C -0.558 176.571 176.870 0.431 0.000 0.993 263 L CA -0.667 54.471 54.840 0.497 0.000 0.819 263 L CB 2.252 44.526 42.059 0.360 0.000 1.294 263 L HN 0.572 nan 8.230 nan 0.000 0.414 264 S N 0.717 116.649 115.700 0.387 0.000 2.543 264 S HA 0.239 4.624 4.470 -0.142 0.000 0.273 264 S C 0.089 174.730 174.600 0.069 0.000 1.152 264 S CA -0.673 57.569 58.200 0.070 0.000 0.910 264 S CB 1.959 64.942 63.200 -0.361 0.000 1.105 264 S HN 0.723 nan 8.310 nan 0.000 0.465 265 K N 1.940 122.361 120.400 0.035 0.000 2.155 265 K HA 0.048 4.283 4.320 -0.142 0.000 0.203 265 K C 0.059 176.690 176.600 0.051 0.000 1.052 265 K CA 1.158 57.504 56.287 0.099 0.000 0.948 265 K CB 0.118 32.659 32.500 0.068 0.000 0.728 265 K HN 0.542 nan 8.250 nan 0.000 0.448 266 D N 0.172 120.464 120.400 -0.179 0.000 2.381 266 D HA 0.124 4.678 4.640 -0.142 0.000 0.235 266 D C -2.067 173.772 176.300 -0.767 0.000 1.068 266 D CA -2.566 51.172 54.000 -0.436 0.000 0.832 266 D CB 1.846 42.487 40.800 -0.264 0.000 1.101 266 D HN -0.021 nan 8.370 nan 0.000 0.515 267 P HA -0.036 nan 4.420 nan 0.000 0.242 267 P C 0.544 177.393 177.300 -0.752 0.000 1.197 267 P CA 0.561 63.024 63.100 -1.061 0.000 0.765 267 P CB 0.438 31.509 31.700 -1.048 0.000 0.936 268 Q N -0.039 119.357 119.800 -0.672 0.000 2.403 268 Q HA 0.077 4.332 4.340 -0.142 0.000 0.203 268 Q C 0.833 176.693 176.000 -0.233 0.000 0.932 268 Q CA 0.624 56.192 55.803 -0.392 0.000 0.945 268 Q CB 0.084 28.689 28.738 -0.222 0.000 1.045 268 Q HN 0.301 nan 8.270 nan 0.000 0.511 269 K N -0.235 119.889 120.400 -0.460 0.000 3.084 269 K HA 0.174 4.409 4.320 -0.142 0.000 0.210 269 K C -0.280 176.101 176.600 -0.364 0.000 1.137 269 K CA -0.213 55.880 56.287 -0.324 0.000 1.010 269 K CB 0.495 32.845 32.500 -0.249 0.000 0.806 269 K HN 0.032 nan 8.250 nan 0.000 0.460 270 F N 0.453 120.273 119.950 -0.216 0.000 2.451 270 F HA -0.120 4.321 4.527 -0.143 0.000 0.299 270 F C 1.913 177.570 175.800 -0.238 0.000 1.101 270 F CA 0.344 58.185 58.000 -0.265 0.000 1.436 270 F CB -0.145 38.511 39.000 -0.574 0.000 1.074 270 F HN 0.162 nan 8.300 nan 0.000 0.553 271 L N 1.587 122.758 121.223 -0.086 0.000 2.043 271 L HA -0.253 4.002 4.340 -0.142 0.000 0.212 271 L C 2.019 178.813 176.870 -0.127 0.000 1.075 271 L CA 1.974 56.728 54.840 -0.144 0.000 0.752 271 L CB -0.899 41.070 42.059 -0.150 0.000 0.891 271 L HN 0.280 nan 8.230 nan 0.000 0.432 272 N N -1.803 116.842 118.700 -0.091 0.000 2.314 272 N HA -0.015 4.640 4.740 -0.142 0.000 0.200 272 N C -0.222 175.258 175.510 -0.049 0.000 1.135 272 N CA 0.092 53.095 53.050 -0.078 0.000 0.835 272 N CB -0.179 38.267 38.487 -0.067 0.000 0.989 272 N HN 0.158 nan 8.380 nan 0.000 0.478 273 K N 0.710 121.099 120.400 -0.018 0.000 2.110 273 K HA 0.520 4.755 4.320 -0.142 0.000 0.263 273 K C -0.157 176.442 176.600 -0.001 0.000 0.975 273 K CA -0.726 55.583 56.287 0.036 0.000 0.895 273 K CB 1.717 34.304 32.500 0.146 0.000 1.060 273 K HN 0.185 nan 8.250 nan 0.000 0.448 274 A N 2.622 125.433 122.820 -0.015 0.000 2.445 274 A HA 0.127 4.362 4.320 -0.142 0.000 0.242 274 A C 0.209 177.670 177.584 -0.204 0.000 1.075 274 A CA -0.118 51.837 52.037 -0.137 0.000 0.777 274 A CB -0.376 18.551 19.000 -0.121 0.000 1.013 274 A HN 0.878 nan 8.150 nan 0.000 0.493 275 H N 0.414 119.337 119.070 -0.244 0.000 2.495 275 H HA 0.699 5.170 4.556 -0.142 0.000 0.350 275 H C -1.060 173.884 175.328 -0.641 0.000 1.202 275 H CA -0.926 54.997 56.048 -0.208 0.000 1.322 275 H CB 1.031 30.925 29.762 0.219 0.000 1.544 275 H HN 0.706 nan 8.280 nan 0.000 0.565 276 H N 0.908 119.883 119.070 -0.158 0.000 2.759 276 H HA 0.090 4.561 4.556 -0.142 0.000 0.354 276 H C -0.796 173.993 175.328 -0.899 0.000 1.074 276 H CA -0.732 55.002 56.048 -0.524 0.000 1.226 276 H CB 2.336 31.580 29.762 -0.863 0.000 1.648 276 H HN 0.679 nan 8.280 nan 0.000 0.529 277 Q N 2.725 121.948 119.800 -0.962 0.000 2.340 277 Q HA 0.297 4.552 4.340 -0.142 0.000 0.249 277 Q C -0.329 175.327 176.000 -0.574 0.000 0.957 277 Q CA -0.559 54.468 55.803 -1.293 0.000 0.882 277 Q CB 0.836 28.893 28.738 -1.135 0.000 1.235 277 Q HN 0.542 nan 8.270 nan 0.000 0.439 278 I N 3.993 124.197 120.570 -0.609 0.000 2.396 278 I HA 0.172 4.256 4.170 -0.142 0.000 0.289 278 I C -0.753 175.048 176.117 -0.527 0.000 1.056 278 I CA -0.453 60.415 61.300 -0.720 0.000 1.365 278 I CB 0.905 38.249 38.000 -1.093 0.000 1.407 278 I HN 0.332 nan 8.210 nan 0.000 0.509 279 V N 5.440 125.160 119.914 -0.323 0.000 2.623 279 V HA 0.238 4.273 4.120 -0.142 0.000 0.304 279 V C 0.188 176.292 176.094 0.017 0.000 1.054 279 V CA -0.696 61.516 62.300 -0.146 0.000 0.882 279 V CB 1.953 33.736 31.823 -0.066 0.000 1.002 279 V HN 0.886 nan 8.190 nan 0.000 0.424 280 S N 3.344 119.090 115.700 0.077 0.000 2.634 280 S HA 0.153 4.538 4.470 -0.142 0.000 0.261 280 S C 1.250 175.903 174.600 0.088 0.000 1.271 280 S CA 0.040 58.343 58.200 0.170 0.000 0.985 280 S CB 0.543 63.877 63.200 0.225 0.000 0.968 280 S HN 0.856 nan 8.310 nan 0.000 0.568 281 N N 1.241 119.972 118.700 0.053 0.000 2.289 281 N HA -0.191 4.464 4.740 -0.142 0.000 0.184 281 N C 0.748 176.261 175.510 0.005 0.000 1.016 281 N CA 1.417 54.481 53.050 0.023 0.000 0.872 281 N CB -0.792 37.691 38.487 -0.007 0.000 0.973 281 N HN 0.869 nan 8.380 nan 0.000 0.433 282 D N -0.788 119.608 120.400 -0.007 0.000 2.328 282 D HA 0.107 4.662 4.640 -0.142 0.000 0.226 282 D C 1.166 177.471 176.300 0.009 0.000 1.066 282 D CA 0.522 54.517 54.000 -0.009 0.000 0.861 282 D CB -0.381 40.402 40.800 -0.029 0.000 0.912 282 D HN 0.408 nan 8.370 nan 0.000 0.521 283 G N -0.260 108.553 108.800 0.021 0.000 2.175 283 G HA2 -0.258 3.617 3.960 -0.142 0.000 0.244 283 G HA3 -0.258 3.617 3.960 -0.142 0.000 0.244 283 G C 0.403 175.319 174.900 0.027 0.000 0.982 283 G CA 0.258 45.370 45.100 0.020 0.000 0.641 283 G HN 0.448 nan 8.290 nan 0.000 0.527 284 T N 2.150 116.735 114.554 0.051 0.000 2.916 284 T HA 0.461 4.726 4.350 -0.142 0.000 0.303 284 T C 0.769 175.472 174.700 0.006 0.000 1.025 284 T CA 1.084 63.228 62.100 0.074 0.000 1.142 284 T CB 1.070 70.046 68.868 0.180 0.000 0.947 284 T HN 0.955 nan 8.240 nan 0.000 0.544 285 T N 2.056 116.611 114.554 0.003 0.000 2.963 285 T HA 0.457 4.722 4.350 -0.142 0.000 0.343 285 T C -2.656 171.956 174.700 -0.147 0.000 1.146 285 T CA -1.947 60.117 62.100 -0.060 0.000 1.016 285 T CB 0.790 69.764 68.868 0.178 0.000 1.046 285 T HN 0.249 nan 8.240 nan 0.000 0.496 286 P HA 0.560 nan 4.420 nan 0.000 0.275 286 P C -0.811 176.270 177.300 -0.366 0.000 1.228 286 P CA -0.364 62.458 63.100 -0.465 0.000 0.786 286 P CB 0.955 32.074 31.700 -0.968 0.000 0.927 287 A N 0.982 123.667 122.820 -0.225 0.000 2.539 287 A HA 0.798 5.033 4.320 -0.142 0.000 0.296 287 A C -0.173 177.346 177.584 -0.107 0.000 1.073 287 A CA -0.269 51.645 52.037 -0.206 0.000 0.700 287 A CB 1.337 20.271 19.000 -0.110 0.000 1.296 287 A HN 0.909 nan 8.150 nan 0.000 0.405 288 G N 0.671 109.422 108.800 -0.082 0.000 3.172 288 G HA2 0.352 4.227 3.960 -0.142 0.000 0.686 288 G HA3 0.352 4.227 3.960 -0.142 0.000 0.686 288 G C 0.321 175.134 174.900 -0.145 0.000 1.009 288 G CA 0.321 45.373 45.100 -0.081 0.000 0.787 288 G HN 2.691 nan 8.290 nan 0.000 0.559 289 S N 0.854 116.440 115.700 -0.191 0.000 3.229 289 S HA -0.097 4.288 4.470 -0.142 0.000 0.319 289 S C -1.053 173.393 174.600 -0.256 0.000 0.897 289 S CA 1.237 59.247 58.200 -0.316 0.000 1.333 289 S CB -1.053 61.744 63.200 -0.671 0.000 0.914 289 S HN 1.327 nan 8.310 nan 0.000 0.498 290 P HA 0.559 nan 4.420 nan 0.000 0.280 290 P C -0.775 176.457 177.300 -0.114 0.000 1.272 290 P CA -0.575 62.426 63.100 -0.164 0.000 0.819 290 P CB 0.544 32.111 31.700 -0.221 0.000 1.122 291 Y N -0.572 119.620 120.300 -0.180 0.000 2.399 291 Y HA 0.452 4.916 4.550 -0.143 0.000 0.327 291 Y C -1.496 174.352 175.900 -0.086 0.000 1.111 291 Y CA -0.789 57.222 58.100 -0.148 0.000 1.047 291 Y CB 1.720 40.117 38.460 -0.105 0.000 1.259 291 Y HN 0.225 nan 8.280 nan 0.000 0.434 292 V N 7.431 127.214 119.914 -0.217 0.000 2.715 292 V HA 0.912 4.947 4.120 -0.142 0.000 0.310 292 V C -1.355 174.791 176.094 0.086 0.000 1.054 292 V CA -0.236 62.053 62.300 -0.018 0.000 0.928 292 V CB 1.804 33.575 31.823 -0.087 0.000 1.007 292 V HN 0.763 nan 8.190 nan 0.000 0.437 293 V N 2.943 122.979 119.914 0.204 0.000 3.160 293 V HA 0.789 4.824 4.120 -0.142 0.000 0.310 293 V C -1.430 174.835 176.094 0.285 0.000 1.181 293 V CA -0.978 61.473 62.300 0.252 0.000 1.047 293 V CB 1.769 33.745 31.823 0.256 0.000 1.068 293 V HN 1.121 nan 8.190 nan 0.000 0.441 294 W N 0.934 122.302 121.300 0.114 0.000 2.819 294 W HA 0.788 5.362 4.660 -0.144 0.000 0.337 294 W C -0.717 175.860 176.519 0.097 0.000 1.077 294 W CA -0.163 57.235 57.345 0.088 0.000 1.226 294 W CB 2.035 31.532 29.460 0.062 0.000 1.419 294 W HN 0.998 nan 8.180 nan 0.000 0.502 295 T N 6.311 120.299 114.554 -0.944 0.000 2.876 295 T HA 0.457 4.722 4.350 -0.142 0.000 0.289 295 T C -2.634 171.201 174.700 -1.441 0.000 1.014 295 T CA -2.256 59.333 62.100 -0.852 0.000 0.986 295 T CB 1.764 70.432 68.868 -0.332 0.000 1.021 295 T HN 0.313 nan 8.240 nan 0.000 0.458 296 P HA 0.221 nan 4.420 nan 0.000 0.230 296 P C -1.545 175.628 177.300 -0.210 0.000 1.791 296 P CA -0.084 62.673 63.100 -0.572 0.000 1.020 296 P CB -0.986 30.633 31.700 -0.134 0.000 1.977 297 Y N 0.263 120.359 120.300 -0.341 0.000 2.519 297 Y HA 0.489 4.954 4.550 -0.142 0.000 0.336 297 Y C 0.745 176.542 175.900 -0.171 0.000 1.089 297 Y CA 0.325 58.303 58.100 -0.202 0.000 1.025 297 Y CB 1.408 39.752 38.460 -0.194 0.000 1.318 297 Y HN 0.343 nan 8.280 nan 0.000 0.452 298 G N 1.668 109.485 108.800 -1.638 0.000 2.195 298 G HA2 0.304 4.179 3.960 -0.142 0.000 0.224 298 G HA3 0.304 4.179 3.960 -0.142 0.000 0.224 298 G C 0.368 174.995 174.900 -0.455 0.000 0.990 298 G CA 0.133 44.554 45.100 -1.132 0.000 0.639 298 G HN 2.171 nan 8.290 nan 0.000 0.514 299 G N -0.808 107.801 108.800 -0.318 0.000 2.356 299 G HA2 0.538 4.413 3.960 -0.142 0.000 0.300 299 G HA3 0.538 4.413 3.960 -0.142 0.000 0.300 299 G C 0.406 175.270 174.900 -0.061 0.000 1.331 299 G CA 0.387 45.398 45.100 -0.147 0.000 0.905 299 G HN 1.106 nan 8.290 nan 0.000 0.587 300 K N -0.893 119.495 120.400 -0.019 0.000 2.362 300 K HA 0.022 4.257 4.320 -0.142 0.000 0.200 300 K C 0.934 177.581 176.600 0.078 0.000 1.046 300 K CA 1.481 57.783 56.287 0.024 0.000 0.952 300 K CB 0.034 32.540 32.500 0.011 0.000 0.753 300 K HN 0.203 nan 8.250 nan 0.000 0.466 301 N N 0.979 119.728 118.700 0.081 0.000 2.280 301 N HA 0.090 4.745 4.740 -0.142 0.000 0.192 301 N C 0.668 176.401 175.510 0.372 0.000 1.109 301 N CA 0.817 53.957 53.050 0.150 0.000 0.855 301 N CB 0.824 39.353 38.487 0.071 0.000 0.974 301 N HN 0.466 nan 8.380 nan 0.000 0.482 302 G N 0.489 109.454 108.800 0.275 0.000 2.598 302 G HA2 -0.270 3.604 3.960 -0.142 0.000 0.269 302 G HA3 -0.270 3.604 3.960 -0.142 0.000 0.269 302 G C -0.680 174.225 174.900 0.007 0.000 1.289 302 G CA 0.107 45.267 45.100 0.099 0.000 0.926 302 G HN 0.245 nan 8.290 nan 0.000 0.567 303 T N 0.402 114.815 114.554 -0.235 0.000 2.928 303 T HA 0.570 4.834 4.350 -0.142 0.000 0.296 303 T C 0.217 174.893 174.700 -0.041 0.000 1.000 303 T CA -0.379 61.677 62.100 -0.074 0.000 0.989 303 T CB 1.354 70.209 68.868 -0.023 0.000 1.005 303 T HN 0.635 nan 8.240 nan 0.000 0.442 304 I N 3.059 123.701 120.570 0.120 0.000 2.395 304 I HA 0.445 4.530 4.170 -0.142 0.000 0.289 304 I C -0.304 175.914 176.117 0.170 0.000 1.023 304 I CA -0.707 60.709 61.300 0.194 0.000 1.350 304 I CB 1.145 39.203 38.000 0.097 0.000 1.409 304 I HN 0.256 nan 8.210 nan 0.000 0.507 305 V N 7.113 127.150 119.914 0.205 0.000 2.540 305 V HA 0.488 4.523 4.120 -0.142 0.000 0.302 305 V C -0.215 176.036 176.094 0.261 0.000 1.035 305 V CA -0.679 61.761 62.300 0.235 0.000 0.873 305 V CB 2.168 34.084 31.823 0.155 0.000 0.992 305 V HN 0.399 nan 8.190 nan 0.000 0.428 306 V N 2.915 123.016 119.914 0.312 0.000 2.588 306 V HA 0.605 4.640 4.120 -0.142 0.000 0.304 306 V C -0.108 176.133 176.094 0.246 0.000 1.042 306 V CA -0.278 62.152 62.300 0.217 0.000 0.877 306 V CB 2.247 34.124 31.823 0.089 0.000 0.996 306 V HN 0.903 nan 8.190 nan 0.000 0.425 307 S N 3.140 118.939 115.700 0.165 0.000 2.578 307 S HA 0.765 5.150 4.470 -0.142 0.000 0.301 307 S C -0.286 174.347 174.600 0.054 0.000 1.091 307 S CA -0.387 57.904 58.200 0.151 0.000 1.032 307 S CB 1.184 64.438 63.200 0.090 0.000 1.064 307 S HN 1.151 nan 8.310 nan 0.000 0.508 308 C N 1.620 120.950 119.300 0.051 0.000 2.973 308 C HA 0.926 5.301 4.460 -0.142 0.000 0.329 308 C C 1.449 176.420 174.990 -0.032 0.000 1.327 308 C CA -0.080 58.906 59.018 -0.054 0.000 1.632 308 C CB 0.548 28.208 27.740 -0.132 0.000 2.098 308 C HN 0.917 nan 8.230 nan 0.000 0.469 309 G N -0.558 108.200 108.800 -0.070 0.000 3.042 309 G HA2 0.269 4.144 3.960 -0.142 0.000 0.212 309 G HA3 0.269 4.144 3.960 -0.142 0.000 0.212 309 G C 0.906 175.814 174.900 0.014 0.000 1.166 309 G CA 1.064 46.136 45.100 -0.048 0.000 0.767 309 G HN 1.244 nan 8.290 nan 0.000 0.546 310 T N -2.984 111.581 114.554 0.020 0.000 3.091 310 T HA 0.424 4.689 4.350 -0.142 0.000 0.277 310 T C 0.620 175.355 174.700 0.059 0.000 0.996 310 T CA -0.580 61.544 62.100 0.041 0.000 0.897 310 T CB 0.629 69.528 68.868 0.051 0.000 1.109 310 T HN 0.119 nan 8.240 nan 0.000 0.534 311 R N 0.504 121.050 120.500 0.077 0.000 2.774 311 R HA 0.529 4.784 4.340 -0.142 0.000 0.272 311 R C 0.534 176.889 176.300 0.091 0.000 1.000 311 R CA -0.124 56.038 56.100 0.104 0.000 0.906 311 R CB 1.363 31.777 30.300 0.191 0.000 1.227 311 R HN 0.180 nan 8.270 nan 0.000 0.468 312 S N -0.430 115.307 115.700 0.061 0.000 2.478 312 S HA -0.000 4.385 4.470 -0.142 0.000 0.222 312 S C 0.260 174.868 174.600 0.014 0.000 1.008 312 S CA 0.082 58.302 58.200 0.034 0.000 0.928 312 S CB -0.003 63.207 63.200 0.017 0.000 0.781 312 S HN 0.549 nan 8.310 nan 0.000 0.518 313 E N 1.720 121.908 120.200 -0.020 0.000 2.391 313 E HA 0.475 4.740 4.350 -0.142 0.000 0.255 313 E C 0.254 176.744 176.600 -0.183 0.000 1.187 313 E CA -0.228 56.072 56.400 -0.167 0.000 0.941 313 E CB 0.448 29.913 29.700 -0.392 0.000 1.010 313 E HN 0.630 nan 8.360 nan 0.000 0.458 314 I N -2.238 118.206 120.570 -0.210 0.000 2.707 314 I HA 0.570 4.655 4.170 -0.142 0.000 0.309 314 I C -0.843 175.079 176.117 -0.324 0.000 1.001 314 I CA -0.956 60.297 61.300 -0.079 0.000 1.129 314 I CB 0.977 39.029 38.000 0.087 0.000 1.308 314 I HN 0.228 nan 8.210 nan 0.000 0.466 315 F N 1.486 121.549 119.950 0.188 0.000 2.507 315 F HA 0.598 5.040 4.527 -0.142 0.000 0.325 315 F C 0.245 176.302 175.800 0.428 0.000 1.116 315 F CA -0.489 57.657 58.000 0.243 0.000 0.930 315 F CB 2.366 41.428 39.000 0.103 0.000 1.146 315 F HN 0.626 nan 8.300 nan 0.000 0.447 316 T N -0.130 114.761 114.554 0.561 0.000 2.907 316 T HA 0.533 4.798 4.350 -0.142 0.000 0.292 316 T C -1.223 173.499 174.700 0.036 0.000 1.043 316 T CA -0.888 61.426 62.100 0.356 0.000 1.003 316 T CB 2.158 71.264 68.868 0.397 0.000 1.084 316 T HN 0.525 nan 8.240 nan 0.000 0.483 317 N N 1.043 119.570 118.700 -0.289 0.000 2.500 317 N HA 0.185 4.840 4.740 -0.142 0.000 0.291 317 N C -0.588 174.755 175.510 -0.278 0.000 1.092 317 N CA -0.343 52.333 53.050 -0.624 0.000 0.890 317 N CB 2.380 39.882 38.487 -1.642 0.000 1.466 317 N HN 0.756 nan 8.380 nan 0.000 0.507 318 Q N 1.572 121.273 119.800 -0.165 0.000 2.204 318 Q HA 0.343 4.597 4.340 -0.142 0.000 0.209 318 Q C 0.048 176.007 176.000 -0.069 0.000 0.861 318 Q CA -0.109 55.654 55.803 -0.067 0.000 0.971 318 Q CB 0.834 29.555 28.738 -0.029 0.000 1.095 318 Q HN 0.575 nan 8.270 nan 0.000 0.486 319 A N 0.556 123.295 122.820 -0.135 0.000 2.812 319 A HA 0.327 4.562 4.320 -0.142 0.000 0.294 319 A C 0.374 177.893 177.584 -0.109 0.000 1.014 319 A CA -0.408 51.566 52.037 -0.105 0.000 1.024 319 A CB -0.231 18.704 19.000 -0.108 0.000 1.162 319 A HN 0.487 nan 8.150 nan 0.000 0.511 320 L N -1.426 119.744 121.223 -0.089 0.000 3.839 320 L HA -0.331 3.924 4.340 -0.142 0.000 0.416 320 L C 1.297 178.124 176.870 -0.072 0.000 1.195 320 L CA 0.808 55.606 54.840 -0.069 0.000 0.946 320 L CB -1.936 40.095 42.059 -0.047 0.000 1.891 320 L HN 1.275 nan 8.230 nan 0.000 0.963 321 G N -1.543 107.147 108.800 -0.183 0.000 2.159 321 G HA2 -0.253 3.622 3.960 -0.142 0.000 0.227 321 G HA3 -0.253 3.622 3.960 -0.142 0.000 0.227 321 G C 0.150 175.057 174.900 0.012 0.000 0.986 321 G CA 0.105 45.140 45.100 -0.108 0.000 0.651 321 G HN 0.590 nan 8.290 nan 0.000 0.523 322 D N 0.791 121.137 120.400 -0.090 0.000 2.586 322 D HA 0.320 4.875 4.640 -0.142 0.000 0.234 322 D C 1.679 177.995 176.300 0.027 0.000 1.132 322 D CA 0.725 54.698 54.000 -0.044 0.000 0.860 322 D CB 0.874 41.635 40.800 -0.065 0.000 1.159 322 D HN 0.538 nan 8.370 nan 0.000 0.490 323 A N 3.258 126.143 122.820 0.108 0.000 2.125 323 A HA -0.150 4.085 4.320 -0.142 0.000 0.219 323 A C 1.990 179.732 177.584 0.264 0.000 1.156 323 A CA 1.545 53.753 52.037 0.285 0.000 0.671 323 A CB -0.220 18.879 19.000 0.166 0.000 0.794 323 A HN 0.593 nan 8.150 nan 0.000 0.459 324 S N -1.572 114.206 115.700 0.129 0.000 2.575 324 S HA 0.473 4.858 4.470 -0.142 0.000 0.215 324 S C 1.144 175.791 174.600 0.078 0.000 0.966 324 S CA 0.507 58.771 58.200 0.107 0.000 0.911 324 S CB 0.111 63.348 63.200 0.061 0.000 0.780 324 S HN 0.784 nan 8.310 nan 0.000 0.514 325 A N 0.250 123.075 122.820 0.008 0.000 2.500 325 A HA 0.456 4.691 4.320 -0.142 0.000 0.267 325 A C -0.293 177.215 177.584 -0.127 0.000 1.290 325 A CA -0.857 51.130 52.037 -0.084 0.000 0.928 325 A CB -0.425 18.481 19.000 -0.156 0.000 1.066 325 A HN 0.581 nan 8.150 nan 0.000 0.516 326 W N 0.922 122.235 121.300 0.022 0.000 2.266 326 W HA 0.518 5.092 4.660 -0.143 0.000 0.317 326 W C 0.363 176.888 176.519 0.010 0.000 1.310 326 W CA -0.045 57.321 57.345 0.034 0.000 1.207 326 W CB 0.754 30.237 29.460 0.037 0.000 1.199 326 W HN -0.067 nan 8.180 nan 0.000 0.544 327 K N 2.427 122.958 120.400 0.217 0.000 2.238 327 K HA 0.548 4.783 4.320 -0.142 0.000 0.239 327 K C -0.973 175.457 176.600 -0.282 0.000 0.987 327 K CA -1.183 55.044 56.287 -0.100 0.000 0.857 327 K CB 1.644 34.070 32.500 -0.123 0.000 1.154 327 K HN 0.317 nan 8.250 nan 0.000 0.439 328 K N 0.981 120.887 120.400 -0.824 0.000 2.468 328 K HA 0.547 4.782 4.320 -0.142 0.000 0.252 328 K C -1.629 174.354 176.600 -1.029 0.000 0.932 328 K CA -0.630 55.144 56.287 -0.856 0.000 0.794 328 K CB 1.045 33.204 32.500 -0.569 0.000 1.241 328 K HN 0.518 nan 8.250 nan 0.000 0.428 329 W N 2.282 123.404 121.300 -0.296 0.000 3.129 329 W HA 0.301 4.876 4.660 -0.142 0.000 0.333 329 W C -0.845 175.567 176.519 -0.178 0.000 1.141 329 W CA -0.782 56.457 57.345 -0.176 0.000 1.224 329 W CB 1.290 30.678 29.460 -0.119 0.000 1.393 329 W HN 0.407 nan 8.180 nan 0.000 0.499 330 D N 2.113 122.582 120.400 0.115 0.000 2.414 330 D HA 0.310 4.865 4.640 -0.142 0.000 0.242 330 D C 0.004 176.329 176.300 0.041 0.000 1.129 330 D CA 0.371 54.396 54.000 0.042 0.000 0.885 330 D CB 1.340 42.161 40.800 0.036 0.000 1.198 330 D HN 0.258 nan 8.370 nan 0.000 0.437 331 V N -0.226 119.695 119.914 0.011 0.000 3.130 331 V HA 0.535 4.570 4.120 -0.142 0.000 0.310 331 V C -2.141 173.952 176.094 -0.001 0.000 1.158 331 V CA -1.339 60.960 62.300 -0.001 0.000 1.029 331 V CB 1.996 33.815 31.823 -0.007 0.000 1.057 331 V HN 0.312 nan 8.190 nan 0.000 0.436 332 P HA 0.117 nan 4.420 nan 0.000 0.240 332 P C 0.215 177.521 177.300 0.010 0.000 1.190 332 P CA 0.330 63.432 63.100 0.004 0.000 0.781 332 P CB 0.415 32.119 31.700 0.006 0.000 0.931 333 Q N 2.506 122.310 119.800 0.007 0.000 2.304 333 Q HA 0.255 4.510 4.340 -0.142 0.000 0.260 333 Q C -2.262 173.742 176.000 0.007 0.000 0.965 333 Q CA -2.257 53.553 55.803 0.011 0.000 0.898 333 Q CB 0.397 29.141 28.738 0.009 0.000 1.196 333 Q HN 0.096 nan 8.270 nan 0.000 0.402 334 P HA 0.106 nan 4.420 nan 0.000 0.274 334 P C -0.757 176.545 177.300 0.004 0.000 1.246 334 P CA -0.410 62.692 63.100 0.003 0.000 0.795 334 P CB 0.483 32.182 31.700 -0.002 0.000 1.006 335 T N 0.597 115.157 114.554 0.010 0.000 2.934 335 T HA 0.407 4.672 4.350 -0.142 0.000 0.306 335 T C 0.219 174.924 174.700 0.009 0.000 1.042 335 T CA 0.723 62.832 62.100 0.015 0.000 1.145 335 T CB -0.266 68.615 68.868 0.022 0.000 0.982 335 T HN 0.649 nan 8.240 nan 0.000 0.544 336 A N 2.750 125.576 122.820 0.010 0.000 2.604 336 A HA 0.527 4.761 4.320 -0.142 0.000 0.295 336 A C -1.286 176.317 177.584 0.033 0.000 1.067 336 A CA -0.887 51.162 52.037 0.020 0.000 0.683 336 A CB 0.747 19.746 19.000 -0.001 0.000 1.281 336 A HN 0.721 nan 8.150 nan 0.000 0.407 337 Y N 1.708 121.962 120.300 -0.078 0.000 2.729 337 Y HA 0.282 4.747 4.550 -0.142 0.000 0.331 337 Y C 1.531 177.338 175.900 -0.155 0.000 1.208 337 Y CA 2.078 60.112 58.100 -0.110 0.000 1.521 337 Y CB 0.238 38.638 38.460 -0.099 0.000 1.233 337 Y HN 1.379 nan 8.280 nan 0.000 0.539 338 T N 4.626 118.778 114.554 -0.670 0.000 3.897 338 T HA -0.314 3.951 4.350 -0.142 0.000 0.353 338 T C 0.425 174.912 174.700 -0.356 0.000 0.758 338 T CA 0.969 62.695 62.100 -0.625 0.000 1.883 338 T CB -1.178 67.063 68.868 -1.045 0.000 1.849 338 T HN 0.902 nan 8.240 nan 0.000 0.791 339 R N 1.258 121.629 120.500 -0.215 0.000 2.537 339 R HA 0.293 4.548 4.340 -0.142 0.000 0.281 339 R C 0.639 176.804 176.300 -0.225 0.000 0.988 339 R CA 0.815 56.820 56.100 -0.158 0.000 1.077 339 R CB 0.305 30.556 30.300 -0.081 0.000 0.932 339 R HN 0.576 nan 8.270 nan 0.000 0.409 340 S N 4.018 119.525 115.700 -0.321 0.000 2.704 340 S HA 0.666 5.050 4.470 -0.142 0.000 0.305 340 S C -0.453 173.882 174.600 -0.443 0.000 1.107 340 S CA -1.013 56.770 58.200 -0.695 0.000 0.993 340 S CB 1.627 64.352 63.200 -0.792 0.000 1.110 340 S HN 0.481 nan 8.310 nan 0.000 0.534 341 L N 0.942 121.857 121.223 -0.512 0.000 2.388 341 L HA 0.741 4.995 4.340 -0.142 0.000 0.264 341 L C -1.144 175.715 176.870 -0.019 0.000 0.998 341 L CA -0.811 53.965 54.840 -0.107 0.000 0.817 341 L CB 2.033 44.146 42.059 0.090 0.000 1.338 341 L HN 0.786 nan 8.230 nan 0.000 0.414 342 L N 0.921 122.135 121.223 -0.016 0.000 2.472 342 L HA 0.658 4.913 4.340 -0.142 0.000 0.260 342 L C -1.030 175.782 176.870 -0.096 0.000 0.963 342 L CA -0.038 54.776 54.840 -0.043 0.000 0.829 342 L CB 2.632 44.613 42.059 -0.129 0.000 1.348 342 L HN 0.599 nan 8.230 nan 0.000 0.408 343 T N 2.748 117.253 114.554 -0.082 0.000 2.823 343 T HA 0.570 4.835 4.350 -0.142 0.000 0.279 343 T C -0.816 173.822 174.700 -0.104 0.000 0.998 343 T CA -0.249 61.825 62.100 -0.043 0.000 0.994 343 T CB 0.408 69.276 68.868 0.001 0.000 0.960 343 T HN 0.336 nan 8.240 nan 0.000 0.448 344 F N 3.909 123.856 119.950 -0.004 0.000 2.438 344 F HA 0.238 4.681 4.527 -0.140 0.000 0.356 344 F C 1.963 177.768 175.800 0.008 0.000 1.099 344 F CA -0.368 57.636 58.000 0.008 0.000 1.185 344 F CB 1.354 40.347 39.000 -0.011 0.000 1.115 344 F HN 0.720 nan 8.300 nan 0.000 0.526 345 Q N 2.090 121.985 119.800 0.159 0.000 2.224 345 Q HA -0.118 4.137 4.340 -0.142 0.000 0.203 345 Q C 1.100 177.166 176.000 0.111 0.000 0.970 345 Q CA 1.310 57.181 55.803 0.113 0.000 0.865 345 Q CB 0.030 28.823 28.738 0.092 0.000 0.922 345 Q HN 0.398 nan 8.270 nan 0.000 0.445 346 K N 0.141 120.620 120.400 0.132 0.000 2.426 346 K HA 0.066 4.301 4.320 -0.142 0.000 0.193 346 K C -0.324 176.311 176.600 0.060 0.000 1.028 346 K CA 0.357 56.695 56.287 0.084 0.000 1.047 346 K CB 0.541 33.083 32.500 0.070 0.000 0.821 346 K HN 0.220 nan 8.250 nan 0.000 0.513 347 D N -0.125 120.326 120.400 0.085 0.000 2.445 347 D HA 0.161 4.716 4.640 -0.142 0.000 0.236 347 D C -2.410 173.912 176.300 0.036 0.000 1.315 347 D CA -1.696 52.319 54.000 0.026 0.000 0.924 347 D CB 1.411 42.179 40.800 -0.053 0.000 1.447 347 D HN -0.237 nan 8.370 nan 0.000 0.532 348 P HA -0.063 nan 4.420 nan 0.000 0.226 348 P C 0.841 178.077 177.300 -0.107 0.000 1.146 348 P CA 0.658 63.758 63.100 0.000 0.000 0.773 348 P CB 0.430 32.138 31.700 0.013 0.000 0.772 349 D N -1.034 119.234 120.400 -0.219 0.000 2.317 349 D HA -0.031 4.524 4.640 -0.142 0.000 0.211 349 D C 0.378 176.456 176.300 -0.370 0.000 0.966 349 D CA 0.369 54.017 54.000 -0.587 0.000 0.876 349 D CB -0.313 40.181 40.800 -0.510 0.000 0.927 349 D HN 0.102 nan 8.370 nan 0.000 0.519 350 L N 1.275 122.399 121.223 -0.165 0.000 2.276 350 L HA 0.331 4.586 4.340 -0.142 0.000 0.286 350 L C 0.001 176.938 176.870 0.112 0.000 1.061 350 L CA -0.667 54.126 54.840 -0.079 0.000 0.807 350 L CB 1.416 43.367 42.059 -0.179 0.000 1.177 350 L HN 0.034 nan 8.230 nan 0.000 0.429 356 A N -0.165 122.641 122.820 -0.023 0.000 2.663 356 A HA 0.816 5.050 4.320 -0.142 0.000 0.273 356 A C 1.121 178.705 177.584 0.001 0.000 0.932 356 A CA 0.998 53.015 52.037 -0.034 0.000 1.055 356 A CB -0.365 18.650 19.000 0.025 0.000 1.206 356 A HN 2.797 nan 8.150 nan 0.000 0.485 357 G N 0.210 109.006 108.800 -0.008 0.000 2.632 357 G HA2 -0.073 3.801 3.960 -0.142 0.000 0.224 357 G HA3 -0.073 3.801 3.960 -0.142 0.000 0.224 357 G C 0.005 174.918 174.900 0.021 0.000 1.341 357 G CA -0.164 44.931 45.100 -0.008 0.000 0.880 357 G HN 1.652 nan 8.290 nan 0.000 0.566 358 I N -1.798 118.765 120.570 -0.011 0.000 2.822 358 I HA 0.793 4.878 4.170 -0.142 0.000 0.312 358 I C 0.800 176.855 176.117 -0.103 0.000 1.011 358 I CA -1.384 59.899 61.300 -0.027 0.000 1.105 358 I CB 1.243 39.220 38.000 -0.039 0.000 1.291 358 I HN 0.654 nan 8.210 nan 0.000 0.474 359 L N 3.319 124.423 121.223 -0.198 0.000 2.506 359 L HA 0.216 4.471 4.340 -0.142 0.000 0.281 359 L C -1.901 174.843 176.870 -0.209 0.000 1.228 359 L CA -1.280 53.371 54.840 -0.314 0.000 0.850 359 L CB -0.103 41.700 42.059 -0.426 0.000 1.110 359 L HN 0.500 nan 8.230 nan 0.000 0.496 360 P HA 0.132 nan 4.420 nan 0.000 0.272 360 P C -2.533 174.691 177.300 -0.128 0.000 1.223 360 P CA -1.147 61.857 63.100 -0.161 0.000 0.784 360 P CB -0.220 31.377 31.700 -0.172 0.000 0.923 361 P HA 0.218 nan 4.420 nan 0.000 0.282 361 P C -0.018 177.232 177.300 -0.084 0.000 1.262 361 P CA -0.353 62.696 63.100 -0.085 0.000 0.773 361 P CB 0.907 32.571 31.700 -0.059 0.000 0.879 362 A N 2.711 125.476 122.820 -0.092 0.000 2.308 362 A HA 0.420 4.655 4.320 -0.142 0.000 0.217 362 A C 1.526 179.073 177.584 -0.062 0.000 1.216 362 A CA 0.519 52.508 52.037 -0.081 0.000 0.864 362 A CB -0.935 18.008 19.000 -0.096 0.000 0.902 362 A HN 0.718 nan 8.150 nan 0.000 0.499 363 G N -1.209 107.558 108.800 -0.054 0.000 2.225 363 G HA2 0.088 3.963 3.960 -0.142 0.000 0.267 363 G HA3 0.088 3.963 3.960 -0.142 0.000 0.267 363 G C 1.460 176.335 174.900 -0.042 0.000 1.024 363 G CA 0.810 45.885 45.100 -0.043 0.000 0.784 363 G HN 2.046 nan 8.290 nan 0.000 0.507 364 G N -1.117 107.655 108.800 -0.046 0.000 2.168 364 G HA2 -0.340 3.535 3.960 -0.142 0.000 0.257 364 G HA3 -0.340 3.535 3.960 -0.142 0.000 0.257 364 G C 0.910 175.775 174.900 -0.058 0.000 0.997 364 G CA 1.492 46.565 45.100 -0.046 0.000 0.708 364 G HN 0.922 nan 8.290 nan 0.000 0.520 365 K N -0.555 119.810 120.400 -0.059 0.000 2.361 365 K HA 0.085 4.320 4.320 -0.142 0.000 0.194 365 K C 0.603 177.159 176.600 -0.073 0.000 1.032 365 K CA -0.230 56.020 56.287 -0.062 0.000 1.048 365 K CB 0.109 32.578 32.500 -0.051 0.000 0.842 365 K HN 0.299 nan 8.250 nan 0.000 0.526 366 N N 2.089 120.744 118.700 -0.074 0.000 2.497 366 N HA 0.021 4.676 4.740 -0.142 0.000 0.268 366 N C -0.218 175.222 175.510 -0.117 0.000 1.171 366 N CA 0.381 53.385 53.050 -0.077 0.000 0.948 366 N CB 1.195 39.650 38.487 -0.053 0.000 1.069 366 N HN 0.122 nan 8.380 nan 0.000 0.460 367 T N -2.538 111.935 114.554 -0.134 0.000 2.907 367 T HA 0.587 4.851 4.350 -0.142 0.000 0.290 367 T C -0.426 174.144 174.700 -0.216 0.000 1.066 367 T CA -0.860 61.118 62.100 -0.203 0.000 1.012 367 T CB 0.851 69.600 68.868 -0.198 0.000 1.184 367 T HN 0.010 nan 8.240 nan 0.000 0.522 368 V N 2.710 122.430 119.914 -0.324 0.000 2.432 368 V HA 0.709 4.744 4.120 -0.142 0.000 0.275 368 V C 0.407 176.332 176.094 -0.281 0.000 1.043 368 V CA -0.171 61.899 62.300 -0.384 0.000 0.925 368 V CB 0.436 31.776 31.823 -0.806 0.000 0.985 368 V HN 1.294 nan 8.190 nan 0.000 0.466 369 S N 3.573 119.162 115.700 -0.185 0.000 2.656 369 S HA 0.986 5.371 4.470 -0.142 0.000 0.273 369 S C -0.817 173.771 174.600 -0.021 0.000 1.168 369 S CA -0.203 57.937 58.200 -0.101 0.000 0.817 369 S CB 2.287 65.458 63.200 -0.049 0.000 1.146 369 S HN 1.618 nan 8.310 nan 0.000 0.475 370 A N 0.408 123.290 122.820 0.104 0.000 2.606 370 A HA 0.881 5.116 4.320 -0.142 0.000 0.293 370 A C -0.850 176.933 177.584 0.332 0.000 1.082 370 A CA -0.698 51.463 52.037 0.207 0.000 0.685 370 A CB 1.468 20.654 19.000 0.310 0.000 1.284 370 A HN 1.085 nan 8.150 nan 0.000 0.408 371 S N -0.510 115.299 115.700 0.182 0.000 2.548 371 S HA 0.671 5.056 4.470 -0.142 0.000 0.286 371 S C -1.027 173.404 174.600 -0.282 0.000 1.098 371 S CA -0.507 57.699 58.200 0.011 0.000 0.930 371 S CB 1.834 65.029 63.200 -0.009 0.000 1.070 371 S HN 0.854 nan 8.310 nan 0.000 0.480 372 V N 3.306 122.716 119.914 -0.841 0.000 2.357 372 V HA 0.566 4.601 4.120 -0.142 0.000 0.284 372 V C 0.019 175.873 176.094 -0.401 0.000 1.018 372 V CA -0.556 61.380 62.300 -0.608 0.000 0.841 372 V CB 1.207 32.528 31.823 -0.837 0.000 0.991 372 V HN 0.747 nan 8.190 nan 0.000 0.437 373 V N 3.324 123.102 119.914 -0.226 0.000 2.994 373 V HA 0.702 4.737 4.120 -0.142 0.000 0.318 373 V C -0.222 175.756 176.094 -0.193 0.000 1.085 373 V CA -1.182 61.005 62.300 -0.188 0.000 0.998 373 V CB 1.947 33.685 31.823 -0.141 0.000 1.063 373 V HN 0.764 nan 8.190 nan 0.000 0.447 374 R N 1.346 121.725 120.500 -0.203 0.000 2.294 374 R HA 0.530 4.784 4.340 -0.142 0.000 0.319 374 R C 0.904 177.032 176.300 -0.286 0.000 0.984 374 R CA -0.537 55.413 56.100 -0.250 0.000 0.861 374 R CB 1.499 31.664 30.300 -0.224 0.000 1.104 374 R HN 0.825 nan 8.270 nan 0.000 0.451 375 L N 1.517 122.511 121.223 -0.382 0.000 2.079 375 L HA -0.265 3.990 4.340 -0.142 0.000 0.210 375 L C 2.357 179.013 176.870 -0.357 0.000 1.081 375 L CA 1.774 56.377 54.840 -0.395 0.000 0.752 375 L CB -0.385 41.395 42.059 -0.464 0.000 0.896 375 L HN 0.731 nan 8.230 nan 0.000 0.433 376 S N -0.691 114.802 115.700 -0.345 0.000 2.400 376 S HA -0.222 4.163 4.470 -0.142 0.000 0.232 376 S C 1.672 176.165 174.600 -0.178 0.000 1.025 376 S CA 1.408 59.511 58.200 -0.162 0.000 0.993 376 S CB -0.291 62.854 63.200 -0.092 0.000 0.808 376 S HN 0.533 nan 8.310 nan 0.000 0.478 377 E N 0.732 120.816 120.200 -0.194 0.000 2.060 377 E HA 0.151 4.416 4.350 -0.142 0.000 0.189 377 E C 0.812 177.296 176.600 -0.194 0.000 0.974 377 E CA 0.324 56.628 56.400 -0.160 0.000 0.808 377 E CB -0.155 29.465 29.700 -0.132 0.000 0.768 377 E HN 0.267 nan 8.360 nan 0.000 0.453 380 K N 0.000 120.133 120.400 -0.445 0.000 2.780 380 K HA 0.000 4.235 4.320 -0.142 0.000 0.191 380 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 380 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 380 K HN 0.000 nan 8.250 nan 0.000 0.543