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 1fmj_1_A DATA FIRST_RESID 8 DATA SEQUENCE PFPYEFRELN PEEDKLVKAN LGAFPTTYVK LGPKGYMVYR PYLKDAANIY DATA SEQUENCE NMPLRPTDVF VASYQRSGTT MTQELVWLIE NDLNFEAAKT YMSLRYIYLD DATA SEQUENCE GFMIYDPEKQ EEYNDILPNP ENLDMERYLG LLEYSSRPGS SLLAAVPPTE DATA SEQUENCE KRFVKTHLPL SLMPPNMLDT VKMVYLARDP RDVAVSSFHH ARLLYLLNKQ DATA SEQUENCE SNFKDFWEMF HRGLYTLTPY FEHVKEAWAK RHDPNMLFLF YEDYLKDLPG DATA SEQUENCE CIARIADFLG KKLSEEQIQR LCEHLNFEKF KNNGAVNMED YREIGILADG DATA SEQUENCE EHFIRKGKAG CWRDYFDEEM TKQAEKWIKD NLKDTDLRYP NM 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.388 177.300 0.147 0.000 1.155 8 P CA 0.000 63.196 63.100 0.160 0.000 0.800 8 P CB 0.000 31.748 31.700 0.080 0.000 0.726 9 F N 5.483 125.407 119.950 -0.042 0.000 2.546 9 F HA 0.185 4.711 4.527 -0.003 0.000 0.388 9 F C -0.778 174.846 175.800 -0.293 0.000 1.051 9 F CA -1.188 56.656 58.000 -0.260 0.000 1.130 9 F CB 0.628 39.564 39.000 -0.106 0.000 1.044 9 F HN 0.195 nan 8.300 nan 0.000 0.553 10 P HA 0.004 nan 4.420 nan 0.000 0.257 10 P C -1.068 175.728 177.300 -0.840 0.000 1.325 10 P CA 0.442 63.086 63.100 -0.760 0.000 0.850 10 P CB -0.176 31.088 31.700 -0.727 0.000 1.324 11 Y N 0.224 120.044 120.300 -0.800 0.000 2.409 11 Y HA 0.410 4.957 4.550 -0.006 0.000 0.339 11 Y C 0.985 176.803 175.900 -0.138 0.000 1.033 11 Y CA -1.050 56.750 58.100 -0.501 0.000 1.094 11 Y CB 1.867 39.936 38.460 -0.650 0.000 1.210 11 Y HN -0.187 nan 8.280 nan 0.000 0.456 12 E N 2.784 123.075 120.200 0.153 0.000 2.235 12 E HA 0.456 4.803 4.350 -0.004 0.000 0.265 12 E C -1.403 175.321 176.600 0.207 0.000 0.940 12 E CA -0.955 55.522 56.400 0.128 0.000 0.819 12 E CB 2.104 31.800 29.700 -0.006 0.000 1.206 12 E HN 0.475 nan 8.360 nan 0.000 0.409 13 F N -0.730 119.298 119.950 0.130 0.000 2.598 13 F HA 0.709 5.233 4.527 -0.005 0.000 0.327 13 F C -0.610 175.239 175.800 0.082 0.000 1.057 13 F CA -1.205 56.866 58.000 0.118 0.000 0.957 13 F CB 1.194 40.290 39.000 0.160 0.000 1.278 13 F HN 0.372 nan 8.300 nan 0.000 0.484 14 R N 0.492 121.126 120.500 0.224 0.000 2.740 14 R HA 0.506 4.843 4.340 -0.004 0.000 0.273 14 R C -1.236 175.195 176.300 0.219 0.000 0.998 14 R CA -0.919 55.237 56.100 0.093 0.000 0.900 14 R CB 1.895 32.208 30.300 0.021 0.000 1.223 14 R HN 0.603 nan 8.270 nan 0.000 0.466 15 E N 1.798 122.098 120.200 0.167 0.000 2.392 15 E HA 0.142 4.489 4.350 -0.004 0.000 0.256 15 E C -0.032 176.628 176.600 0.099 0.000 1.145 15 E CA -0.425 56.072 56.400 0.161 0.000 0.929 15 E CB 0.656 30.431 29.700 0.125 0.000 0.998 15 E HN 0.414 nan 8.360 nan 0.000 0.442 16 L N 2.255 123.530 121.223 0.087 0.000 2.397 16 L HA 0.028 4.365 4.340 -0.004 0.000 0.271 16 L C 0.832 177.720 176.870 0.030 0.000 1.148 16 L CA -0.462 54.405 54.840 0.045 0.000 0.825 16 L CB 0.125 42.209 42.059 0.042 0.000 1.117 16 L HN 0.503 nan 8.230 nan 0.000 0.456 17 N N 2.985 121.690 118.700 0.008 0.000 2.317 17 N HA 0.183 4.920 4.740 -0.004 0.000 0.245 17 N C -2.194 173.318 175.510 0.003 0.000 1.294 17 N CA -1.213 51.839 53.050 0.003 0.000 0.924 17 N CB -0.182 38.299 38.487 -0.010 0.000 1.186 17 N HN 0.189 nan 8.380 nan 0.000 0.495 18 P HA -0.227 nan 4.420 nan 0.000 0.215 18 P C 1.079 178.376 177.300 -0.004 0.000 1.157 18 P CA 1.567 64.669 63.100 0.003 0.000 0.874 18 P CB 0.060 31.761 31.700 0.001 0.000 0.790 19 E N -0.087 120.104 120.200 -0.015 0.000 2.058 19 E HA -0.245 4.102 4.350 -0.004 0.000 0.194 19 E C 1.823 178.402 176.600 -0.035 0.000 0.997 19 E CA 1.362 57.746 56.400 -0.026 0.000 0.801 19 E CB -0.209 29.469 29.700 -0.037 0.000 0.746 19 E HN 0.305 nan 8.360 nan 0.000 0.450 20 E N 0.338 120.514 120.200 -0.040 0.000 2.028 20 E HA -0.206 4.141 4.350 -0.004 0.000 0.191 20 E C 1.950 178.534 176.600 -0.026 0.000 0.988 20 E CA 1.331 57.699 56.400 -0.053 0.000 0.799 20 E CB -0.178 29.487 29.700 -0.057 0.000 0.755 20 E HN 0.269 nan 8.360 nan 0.000 0.447 21 D N 0.737 121.137 120.400 0.001 0.000 2.182 21 D HA -0.196 4.442 4.640 -0.004 0.000 0.201 21 D C 1.866 178.184 176.300 0.030 0.000 0.986 21 D CA 1.208 55.226 54.000 0.030 0.000 0.847 21 D CB 0.084 40.908 40.800 0.040 0.000 0.942 21 D HN -0.019 nan 8.370 nan 0.000 0.467 22 K N -0.623 119.784 120.400 0.012 0.000 2.025 22 K HA -0.113 4.204 4.320 -0.004 0.000 0.207 22 K C 2.033 178.641 176.600 0.013 0.000 1.049 22 K CA 0.812 57.107 56.287 0.014 0.000 0.933 22 K CB -0.211 32.291 32.500 0.003 0.000 0.714 22 K HN 0.151 nan 8.250 nan 0.000 0.438 23 L N 0.657 121.874 121.223 -0.009 0.000 2.141 23 L HA -0.102 4.235 4.340 -0.004 0.000 0.209 23 L C 1.796 178.669 176.870 0.006 0.000 1.094 23 L CA 1.294 56.123 54.840 -0.020 0.000 0.763 23 L CB -0.087 41.932 42.059 -0.067 0.000 0.908 23 L HN -0.009 nan 8.230 nan 0.000 0.437 24 V N -0.578 119.348 119.914 0.020 0.000 2.283 24 V HA -0.161 3.956 4.120 -0.004 0.000 0.243 24 V C 2.308 178.478 176.094 0.128 0.000 1.039 24 V CA 1.331 63.675 62.300 0.074 0.000 1.016 24 V CB -0.695 31.177 31.823 0.080 0.000 0.650 24 V HN 0.318 nan 8.190 nan 0.000 0.449 25 K N 0.626 121.092 120.400 0.110 0.000 2.585 25 K HA 0.039 4.357 4.320 -0.004 0.000 0.194 25 K C 1.468 178.128 176.600 0.100 0.000 1.037 25 K CA 1.006 57.361 56.287 0.114 0.000 0.964 25 K CB -0.348 32.203 32.500 0.086 0.000 0.787 25 K HN 0.509 nan 8.250 nan 0.000 0.488 26 A N -0.042 122.833 122.820 0.091 0.000 2.431 26 A HA 0.128 4.446 4.320 -0.004 0.000 0.239 26 A C 1.151 178.798 177.584 0.105 0.000 1.230 26 A CA 0.102 52.187 52.037 0.081 0.000 0.928 26 A CB 0.261 19.293 19.000 0.053 0.000 1.006 26 A HN 0.183 nan 8.150 nan 0.000 0.520 27 N N -1.343 117.440 118.700 0.138 0.000 2.324 27 N HA 0.236 4.973 4.740 -0.004 0.000 0.235 27 N C 0.732 176.384 175.510 0.237 0.000 1.162 27 N CA 0.345 53.503 53.050 0.180 0.000 0.834 27 N CB 0.496 39.090 38.487 0.178 0.000 1.354 27 N HN 0.289 nan 8.380 nan 0.000 0.471 28 L N -0.776 120.603 121.223 0.260 0.000 2.966 28 L HA 0.497 4.834 4.340 -0.004 0.000 0.262 28 L C 1.836 178.892 176.870 0.310 0.000 1.165 28 L CA -0.026 55.015 54.840 0.336 0.000 0.978 28 L CB 0.363 42.691 42.059 0.449 0.000 1.337 28 L HN 0.059 nan 8.230 nan 0.000 0.563 29 G N 1.105 110.038 108.800 0.223 0.000 2.505 29 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.220 29 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.220 29 G C 1.729 176.723 174.900 0.156 0.000 1.145 29 G CA 1.168 46.371 45.100 0.171 0.000 0.761 29 G HN 0.437 nan 8.290 nan 0.000 0.571 30 A N 0.023 122.945 122.820 0.169 0.000 1.940 30 A HA 0.148 4.466 4.320 -0.004 0.000 0.219 30 A C 1.141 178.825 177.584 0.166 0.000 1.176 30 A CA 0.331 52.453 52.037 0.142 0.000 0.631 30 A CB -0.448 18.642 19.000 0.151 0.000 0.814 30 A HN 0.323 nan 8.150 nan 0.000 0.446 31 F N 0.556 120.565 119.950 0.098 0.000 2.529 31 F HA 0.305 4.829 4.527 -0.004 0.000 0.365 31 F C -1.456 174.355 175.800 0.018 0.000 1.102 31 F CA -2.122 55.935 58.000 0.095 0.000 1.271 31 F CB 0.788 39.894 39.000 0.176 0.000 1.120 31 F HN -0.034 nan 8.300 nan 0.000 0.579 32 P HA -0.090 nan 4.420 nan 0.000 0.215 32 P C -0.100 176.913 177.300 -0.477 0.000 1.157 32 P CA 1.371 64.025 63.100 -0.743 0.000 0.863 32 P CB -0.108 30.763 31.700 -1.383 0.000 0.787 33 T N 0.934 115.187 114.554 -0.503 0.000 2.888 33 T HA 0.270 4.617 4.350 -0.004 0.000 0.301 33 T C 0.545 175.291 174.700 0.077 0.000 1.001 33 T CA 0.072 62.113 62.100 -0.098 0.000 1.147 33 T CB 0.141 68.981 68.868 -0.047 0.000 0.931 33 T HN 0.185 nan 8.240 nan 0.000 0.541 34 T N 0.597 115.178 114.554 0.045 0.000 2.948 34 T HA 0.675 5.022 4.350 -0.004 0.000 0.285 34 T C -0.688 174.014 174.700 0.004 0.000 1.019 34 T CA -0.845 61.288 62.100 0.055 0.000 1.013 34 T CB 0.754 69.669 68.868 0.077 0.000 1.117 34 T HN 0.464 nan 8.240 nan 0.000 0.533 35 Y N -0.717 119.645 120.300 0.103 0.000 2.631 35 Y HA 0.693 5.241 4.550 -0.003 0.000 0.328 35 Y C 0.229 176.152 175.900 0.039 0.000 1.118 35 Y CA -0.878 57.234 58.100 0.020 0.000 1.206 35 Y CB 1.929 40.346 38.460 -0.071 0.000 1.337 35 Y HN 0.741 nan 8.280 nan 0.000 0.515 36 V N -1.442 118.612 119.914 0.234 0.000 3.077 36 V HA 0.575 4.692 4.120 -0.004 0.000 0.299 36 V C -1.341 174.859 176.094 0.177 0.000 1.276 36 V CA -1.468 60.953 62.300 0.202 0.000 0.993 36 V CB 1.709 33.639 31.823 0.180 0.000 1.076 36 V HN 0.536 nan 8.190 nan 0.000 0.434 37 K N 2.236 122.739 120.400 0.173 0.000 2.298 37 K HA 0.756 5.074 4.320 -0.004 0.000 0.280 37 K C -0.859 175.854 176.600 0.189 0.000 1.032 37 K CA -0.231 56.126 56.287 0.118 0.000 0.958 37 K CB 1.259 33.796 32.500 0.062 0.000 0.978 37 K HN 0.811 nan 8.250 nan 0.000 0.472 38 L N 2.785 124.098 121.223 0.149 0.000 2.381 38 L HA 0.692 5.029 4.340 -0.004 0.000 0.274 38 L C -0.263 176.630 176.870 0.039 0.000 0.988 38 L CA 0.686 55.635 54.840 0.181 0.000 0.824 38 L CB 1.236 43.426 42.059 0.219 0.000 1.263 38 L HN 0.752 nan 8.230 nan 0.000 0.410 39 G N 5.078 113.878 108.800 0.001 0.000 2.829 39 G HA2 -0.152 3.805 3.960 -0.004 0.000 0.628 39 G HA3 -0.152 3.805 3.960 -0.004 0.000 0.628 39 G C -2.046 172.817 174.900 -0.061 0.000 1.412 39 G CA -0.288 44.719 45.100 -0.155 0.000 0.864 39 G HN 0.610 nan 8.290 nan 0.000 0.544 40 P HA -0.070 nan 4.420 nan 0.000 0.221 40 P C 1.169 178.409 177.300 -0.099 0.000 1.145 40 P CA 1.516 64.601 63.100 -0.025 0.000 0.795 40 P CB 0.030 31.744 31.700 0.024 0.000 0.775 41 K N -1.055 119.228 120.400 -0.193 0.000 2.393 41 K HA 0.216 4.534 4.320 -0.004 0.000 0.193 41 K C 1.061 177.439 176.600 -0.370 0.000 1.026 41 K CA 0.486 56.570 56.287 -0.338 0.000 1.064 41 K CB -0.244 31.900 32.500 -0.593 0.000 0.833 41 K HN 0.099 nan 8.250 nan 0.000 0.521 42 G N 2.045 110.706 108.800 -0.233 0.000 2.314 42 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.292 42 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.292 42 G C -0.535 174.285 174.900 -0.134 0.000 1.059 42 G CA -0.149 44.870 45.100 -0.136 0.000 0.982 42 G HN 0.332 nan 8.290 nan 0.000 0.505 43 Y N -0.508 119.759 120.300 -0.055 0.000 2.544 43 Y HA 0.243 4.791 4.550 -0.003 0.000 0.330 43 Y C 1.604 177.471 175.900 -0.054 0.000 1.136 43 Y CA -0.543 57.529 58.100 -0.047 0.000 1.417 43 Y CB 0.536 38.962 38.460 -0.056 0.000 1.229 43 Y HN 0.215 nan 8.280 nan 0.000 0.532 44 M N 5.797 125.445 119.600 0.081 0.000 2.292 44 M HA 0.136 4.614 4.480 -0.004 0.000 0.342 44 M C -0.586 175.715 176.300 0.003 0.000 1.538 44 M CA -0.011 55.257 55.300 -0.052 0.000 1.163 44 M CB -0.563 31.865 32.600 -0.287 0.000 1.823 44 M HN 0.453 nan 8.290 nan 0.000 0.462 45 V N 2.784 122.739 119.914 0.069 0.000 2.735 45 V HA 0.514 4.631 4.120 -0.004 0.000 0.310 45 V C -0.794 175.359 176.094 0.099 0.000 1.061 45 V CA -1.166 61.143 62.300 0.015 0.000 0.913 45 V CB 1.416 33.178 31.823 -0.103 0.000 1.005 45 V HN 0.661 nan 8.190 nan 0.000 0.428 46 Y N 2.514 122.842 120.300 0.047 0.000 2.620 46 Y HA 0.180 4.728 4.550 -0.003 0.000 0.330 46 Y C 2.017 177.902 175.900 -0.025 0.000 1.186 46 Y CA 0.754 58.792 58.100 -0.104 0.000 1.467 46 Y CB 0.611 38.978 38.460 -0.154 0.000 1.262 46 Y HN 0.812 nan 8.280 nan 0.000 0.550 47 R N 3.425 123.994 120.500 0.116 0.000 2.134 47 R HA -0.222 4.115 4.340 -0.004 0.000 0.248 47 R C -0.948 175.366 176.300 0.022 0.000 1.143 47 R CA 2.155 58.271 56.100 0.026 0.000 0.957 47 R CB -1.189 29.111 30.300 0.001 0.000 0.867 47 R HN 0.521 nan 8.270 nan 0.000 0.441 48 P HA -0.166 nan 4.420 nan 0.000 0.224 48 P C 0.245 177.624 177.300 0.133 0.000 1.142 48 P CA 0.947 64.076 63.100 0.049 0.000 0.778 48 P CB -0.173 31.537 31.700 0.016 0.000 0.764 49 Y N 0.413 120.713 120.300 -0.000 0.000 2.242 49 Y HA -0.148 4.400 4.550 -0.004 0.000 0.291 49 Y C 1.883 177.838 175.900 0.092 0.000 1.137 49 Y CA 1.305 59.436 58.100 0.052 0.000 1.181 49 Y CB -0.936 37.520 38.460 -0.006 0.000 0.989 49 Y HN -0.180 nan 8.280 nan 0.000 0.527 50 L N 0.926 122.137 121.223 -0.021 0.000 2.263 50 L HA -0.275 4.062 4.340 -0.004 0.000 0.216 50 L C 2.344 179.111 176.870 -0.172 0.000 1.111 50 L CA 1.978 56.737 54.840 -0.134 0.000 0.773 50 L CB -0.679 41.237 42.059 -0.238 0.000 0.906 50 L HN 0.325 nan 8.230 nan 0.000 0.439 51 K N -1.054 119.273 120.400 -0.123 0.000 2.439 51 K HA -0.129 4.188 4.320 -0.004 0.000 0.197 51 K C 0.882 177.364 176.600 -0.197 0.000 1.041 51 K CA 1.496 57.711 56.287 -0.120 0.000 0.970 51 K CB 0.029 32.487 32.500 -0.070 0.000 0.773 51 K HN 0.119 nan 8.250 nan 0.000 0.479 52 D N -0.410 119.818 120.400 -0.287 0.000 2.520 52 D HA 0.276 4.913 4.640 -0.004 0.000 0.223 52 D C 1.394 177.419 176.300 -0.460 0.000 1.186 52 D CA 0.190 53.975 54.000 -0.358 0.000 0.821 52 D CB 0.723 41.248 40.800 -0.457 0.000 1.072 52 D HN 0.203 nan 8.370 nan 0.000 0.518 53 A N 0.649 123.083 122.820 -0.644 0.000 1.883 53 A HA -0.003 4.315 4.320 -0.004 0.000 0.217 53 A C 2.312 179.475 177.584 -0.702 0.000 1.186 53 A CA 2.034 53.642 52.037 -0.716 0.000 0.624 53 A CB -0.843 17.746 19.000 -0.685 0.000 0.822 53 A HN 0.281 nan 8.150 nan 0.000 0.444 54 A N -0.005 122.357 122.820 -0.763 0.000 1.902 54 A HA -0.210 4.107 4.320 -0.004 0.000 0.217 54 A C 1.927 179.471 177.584 -0.066 0.000 1.181 54 A CA 1.674 53.465 52.037 -0.409 0.000 0.623 54 A CB -0.890 17.975 19.000 -0.225 0.000 0.818 54 A HN 0.727 nan 8.150 nan 0.000 0.443 55 N N -0.380 118.251 118.700 -0.114 0.000 2.104 55 N HA -0.112 4.625 4.740 -0.004 0.000 0.190 55 N C 1.598 177.117 175.510 0.015 0.000 1.024 55 N CA 1.436 54.457 53.050 -0.048 0.000 0.853 55 N CB -0.285 38.139 38.487 -0.104 0.000 1.008 55 N HN 0.497 nan 8.380 nan 0.000 0.424 56 I N -0.232 120.349 120.570 0.019 0.000 2.394 56 I HA -0.242 3.925 4.170 -0.004 0.000 0.251 56 I C 1.916 178.170 176.117 0.228 0.000 1.136 56 I CA 0.750 62.129 61.300 0.132 0.000 1.425 56 I CB -0.111 38.004 38.000 0.191 0.000 1.079 56 I HN 0.204 nan 8.210 nan 0.000 0.425 57 Y N 1.503 121.879 120.300 0.125 0.000 2.373 57 Y HA -0.082 4.464 4.550 -0.005 0.000 0.293 57 Y C 1.857 177.844 175.900 0.144 0.000 1.129 57 Y CA 1.322 59.554 58.100 0.220 0.000 1.226 57 Y CB -0.048 38.647 38.460 0.391 0.000 1.000 57 Y HN 0.176 nan 8.280 nan 0.000 0.549 58 N N 0.503 119.290 118.700 0.145 0.000 2.204 58 N HA 0.107 4.844 4.740 -0.004 0.000 0.219 58 N C -0.190 175.340 175.510 0.035 0.000 1.151 58 N CA 0.127 53.209 53.050 0.053 0.000 0.867 58 N CB -0.003 38.538 38.487 0.090 0.000 1.043 58 N HN 0.395 nan 8.380 nan 0.000 0.516 59 M N 0.747 120.379 119.600 0.053 0.000 2.290 59 M HA 0.236 4.714 4.480 -0.004 0.000 0.356 59 M C -2.506 173.822 176.300 0.047 0.000 1.448 59 M CA -0.703 54.632 55.300 0.057 0.000 0.993 59 M CB -0.499 32.160 32.600 0.100 0.000 1.934 59 M HN -0.298 nan 8.290 nan 0.000 0.461 60 P HA 0.267 nan 4.420 nan 0.000 0.267 60 P C -0.986 176.345 177.300 0.052 0.000 1.205 60 P CA 0.096 63.214 63.100 0.031 0.000 0.765 60 P CB 0.635 32.347 31.700 0.021 0.000 0.828 61 L N 3.886 125.136 121.223 0.045 0.000 2.322 61 L HA 0.607 4.944 4.340 -0.004 0.000 0.269 61 L C 0.664 177.560 176.870 0.044 0.000 1.012 61 L CA -0.929 53.953 54.840 0.070 0.000 0.815 61 L CB 1.818 43.913 42.059 0.060 0.000 1.295 61 L HN 0.263 nan 8.230 nan 0.000 0.438 62 R N 1.319 121.851 120.500 0.052 0.000 2.740 62 R HA 0.334 4.672 4.340 -0.004 0.000 0.282 62 R C -1.914 174.393 176.300 0.012 0.000 0.969 62 R CA -1.671 54.441 56.100 0.020 0.000 0.918 62 R CB 1.743 32.047 30.300 0.007 0.000 1.175 62 R HN 0.336 nan 8.270 nan 0.000 0.464 63 P HA -0.173 nan 4.420 nan 0.000 0.221 63 P C 0.797 178.072 177.300 -0.042 0.000 1.145 63 P CA 1.418 64.504 63.100 -0.023 0.000 0.795 63 P CB 0.174 31.857 31.700 -0.028 0.000 0.775 64 T N -5.149 109.372 114.554 -0.055 0.000 3.107 64 T HA 0.093 4.441 4.350 -0.004 0.000 0.249 64 T C 0.432 175.047 174.700 -0.142 0.000 1.096 64 T CA -0.381 61.658 62.100 -0.101 0.000 1.012 64 T CB -0.570 68.232 68.868 -0.110 0.000 0.977 64 T HN -0.101 nan 8.240 nan 0.000 0.527 65 D N 1.714 122.076 120.400 -0.062 0.000 2.414 65 D HA 0.396 5.033 4.640 -0.004 0.000 0.242 65 D C -0.490 175.814 176.300 0.007 0.000 1.129 65 D CA -0.054 53.925 54.000 -0.034 0.000 0.885 65 D CB 1.524 42.433 40.800 0.181 0.000 1.198 65 D HN 0.094 nan 8.370 nan 0.000 0.437 66 V N 3.074 122.935 119.914 -0.089 0.000 2.577 66 V HA 0.357 4.474 4.120 -0.004 0.000 0.303 66 V C -0.676 175.550 176.094 0.221 0.000 1.042 66 V CA -0.806 61.535 62.300 0.068 0.000 0.872 66 V CB 1.166 32.922 31.823 -0.112 0.000 0.998 66 V HN 0.297 nan 8.190 nan 0.000 0.423 67 F N 3.216 123.269 119.950 0.172 0.000 2.450 67 F HA 0.704 5.229 4.527 -0.003 0.000 0.332 67 F C 0.100 176.066 175.800 0.276 0.000 1.093 67 F CA -0.937 57.203 58.000 0.233 0.000 1.003 67 F CB 2.148 41.262 39.000 0.189 0.000 1.151 67 F HN 0.163 nan 8.300 nan 0.000 0.474 68 V N 3.133 123.308 119.914 0.434 0.000 2.376 68 V HA 0.803 4.920 4.120 -0.004 0.000 0.287 68 V C -0.264 175.959 176.094 0.214 0.000 1.015 68 V CA -0.648 61.829 62.300 0.295 0.000 0.834 68 V CB 0.971 32.925 31.823 0.219 0.000 1.001 68 V HN 0.905 nan 8.190 nan 0.000 0.428 69 A N 4.224 127.161 122.820 0.196 0.000 2.386 69 A HA 1.079 5.397 4.320 -0.004 0.000 0.308 69 A C -0.193 177.320 177.584 -0.118 0.000 1.128 69 A CA -0.029 52.110 52.037 0.171 0.000 0.789 69 A CB 2.139 21.361 19.000 0.370 0.000 1.325 69 A HN 1.509 nan 8.150 nan 0.000 0.437 70 S N -0.864 114.777 115.700 -0.099 0.000 2.707 70 S HA 0.399 4.867 4.470 -0.004 0.000 0.270 70 S C -1.325 173.205 174.600 -0.118 0.000 1.031 70 S CA -0.668 57.241 58.200 -0.484 0.000 0.866 70 S CB -0.134 62.876 63.200 -0.317 0.000 1.114 70 S HN 1.699 nan 8.310 nan 0.000 0.465 71 Y N 3.092 123.169 120.300 -0.371 0.000 2.319 71 Y HA 0.433 4.981 4.550 -0.003 0.000 0.328 71 Y C 0.854 176.637 175.900 -0.195 0.000 1.133 71 Y CA -0.050 57.809 58.100 -0.401 0.000 1.265 71 Y CB 0.872 39.190 38.460 -0.237 0.000 1.218 71 Y HN 0.910 nan 8.280 nan 0.000 0.508 72 Q N 5.057 124.184 119.800 -1.122 0.000 2.369 72 Q HA 0.105 4.443 4.340 -0.004 0.000 0.295 72 Q C -0.236 175.573 176.000 -0.318 0.000 1.075 72 Q CA -0.136 55.141 55.803 -0.878 0.000 0.941 72 Q CB 0.360 28.489 28.738 -1.015 0.000 1.260 72 Q HN 0.790 nan 8.270 nan 0.000 0.417 73 R N 0.547 120.877 120.500 -0.283 0.000 3.774 73 R HA -0.129 4.208 4.340 -0.004 0.000 0.320 73 R C -0.383 175.805 176.300 -0.186 0.000 1.175 73 R CA 0.992 56.962 56.100 -0.217 0.000 0.849 73 R CB -2.928 27.274 30.300 -0.163 0.000 1.365 73 R HN 0.774 nan 8.270 nan 0.000 0.502 74 S N -0.813 114.805 115.700 -0.137 0.000 2.554 74 S HA 0.372 4.839 4.470 -0.004 0.000 0.226 74 S C 1.166 175.701 174.600 -0.109 0.000 0.980 74 S CA 0.481 58.613 58.200 -0.114 0.000 0.939 74 S CB 1.405 64.603 63.200 -0.004 0.000 0.832 74 S HN 0.802 nan 8.310 nan 0.000 0.486 75 G N 1.238 109.982 108.800 -0.093 0.000 2.145 75 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.145 75 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.145 75 G C 0.605 175.601 174.900 0.159 0.000 1.017 75 G CA 0.227 45.411 45.100 0.139 0.000 0.682 75 G HN 0.387 nan 8.290 nan 0.000 0.504 76 T N 0.715 115.308 114.554 0.064 0.000 2.708 76 T HA -0.108 4.240 4.350 -0.004 0.000 0.266 76 T C 2.582 177.319 174.700 0.060 0.000 1.037 76 T CA 2.290 64.424 62.100 0.057 0.000 1.146 76 T CB -0.421 68.480 68.868 0.056 0.000 0.865 76 T HN 0.432 nan 8.240 nan 0.000 0.435 77 T N 2.692 117.311 114.554 0.107 0.000 2.684 77 T HA -0.076 4.271 4.350 -0.004 0.000 0.267 77 T C 2.097 176.925 174.700 0.215 0.000 1.036 77 T CA 1.345 63.559 62.100 0.190 0.000 1.148 77 T CB -0.473 68.609 68.868 0.357 0.000 0.863 77 T HN 0.326 nan 8.240 nan 0.000 0.436 78 M N 1.081 120.746 119.600 0.109 0.000 2.065 78 M HA -0.136 4.342 4.480 -0.004 0.000 0.259 78 M C 2.680 178.953 176.300 -0.046 0.000 1.069 78 M CA 1.729 56.937 55.300 -0.153 0.000 1.110 78 M CB -1.175 31.274 32.600 -0.253 0.000 1.328 78 M HN 0.196 nan 8.290 nan 0.000 0.405 79 T N 0.172 114.775 114.554 0.082 0.000 2.720 79 T HA -0.208 4.139 4.350 -0.004 0.000 0.268 79 T C 1.825 176.620 174.700 0.159 0.000 1.037 79 T CA 1.461 63.660 62.100 0.166 0.000 1.144 79 T CB -0.353 68.662 68.868 0.243 0.000 0.864 79 T HN 0.460 nan 8.240 nan 0.000 0.444 80 Q N 0.224 120.064 119.800 0.067 0.000 2.096 80 Q HA -0.181 4.157 4.340 -0.004 0.000 0.204 80 Q C 2.465 178.593 176.000 0.212 0.000 0.982 80 Q CA 1.572 57.355 55.803 -0.034 0.000 0.850 80 Q CB -0.149 28.251 28.738 -0.563 0.000 0.901 80 Q HN 0.463 nan 8.270 nan 0.000 0.422 81 E N 0.768 121.086 120.200 0.196 0.000 2.047 81 E HA -0.138 4.210 4.350 -0.004 0.000 0.191 81 E C 1.813 178.557 176.600 0.240 0.000 0.987 81 E CA 0.928 57.489 56.400 0.268 0.000 0.799 81 E CB -0.194 29.748 29.700 0.403 0.000 0.752 81 E HN 0.263 nan 8.360 nan 0.000 0.449 82 L N -0.367 120.956 121.223 0.167 0.000 1.989 82 L HA -0.200 4.137 4.340 -0.004 0.000 0.211 82 L C 2.476 179.454 176.870 0.180 0.000 1.071 82 L CA 1.227 56.144 54.840 0.128 0.000 0.749 82 L CB -0.650 41.451 42.059 0.069 0.000 0.890 82 L HN 0.104 nan 8.230 nan 0.000 0.431 83 V N -1.414 118.658 119.914 0.263 0.000 2.392 83 V HA -0.311 3.806 4.120 -0.004 0.000 0.249 83 V C 2.050 178.339 176.094 0.324 0.000 1.059 83 V CA 2.011 64.512 62.300 0.335 0.000 1.051 83 V CB -0.580 31.524 31.823 0.468 0.000 0.658 83 V HN 0.574 nan 8.190 nan 0.000 0.455 84 W N 0.036 121.390 121.300 0.090 0.000 2.407 84 W HA -0.071 4.586 4.660 -0.005 0.000 0.305 84 W C 2.229 178.658 176.519 -0.149 0.000 1.196 84 W CA 1.335 58.556 57.345 -0.208 0.000 1.311 84 W CB -0.133 29.154 29.460 -0.288 0.000 1.135 84 W HN 0.119 nan 8.180 nan 0.000 0.514 85 L N -0.008 121.305 121.223 0.151 0.000 2.046 85 L HA -0.247 4.090 4.340 -0.004 0.000 0.208 85 L C 2.290 179.077 176.870 -0.139 0.000 1.077 85 L CA 1.333 56.127 54.840 -0.077 0.000 0.747 85 L CB -0.789 41.118 42.059 -0.254 0.000 0.896 85 L HN 0.002 nan 8.230 nan 0.000 0.432 86 I N -0.645 119.901 120.570 -0.040 0.000 2.315 86 I HA -0.216 3.951 4.170 -0.004 0.000 0.248 86 I C 2.329 178.422 176.117 -0.039 0.000 1.117 86 I CA 0.993 62.285 61.300 -0.013 0.000 1.404 86 I CB -0.280 37.757 38.000 0.062 0.000 1.071 86 I HN 0.271 nan 8.210 nan 0.000 0.419 87 E N 0.547 120.719 120.200 -0.045 0.000 2.358 87 E HA -0.036 4.312 4.350 -0.004 0.000 0.195 87 E C 0.646 177.128 176.600 -0.197 0.000 1.010 87 E CA 0.559 56.925 56.400 -0.056 0.000 0.856 87 E CB -0.180 29.590 29.700 0.115 0.000 0.795 87 E HN 0.492 nan 8.360 nan 0.000 0.504 88 N N 1.762 120.253 118.700 -0.349 0.000 2.458 88 N HA 0.002 4.740 4.740 -0.004 0.000 0.274 88 N C -0.839 174.528 175.510 -0.238 0.000 1.242 88 N CA 0.009 52.806 53.050 -0.422 0.000 0.904 88 N CB 0.672 38.606 38.487 -0.922 0.000 1.206 88 N HN -0.016 nan 8.380 nan 0.000 0.510 89 D N 0.843 121.156 120.400 -0.145 0.000 2.723 89 D HA -0.196 4.441 4.640 -0.004 0.000 0.236 89 D C 0.105 176.370 176.300 -0.058 0.000 1.138 89 D CA 0.327 54.282 54.000 -0.075 0.000 0.676 89 D CB -1.171 39.598 40.800 -0.052 0.000 1.069 89 D HN 0.283 nan 8.370 nan 0.000 0.430 90 L N -1.160 119.991 121.223 -0.120 0.000 3.833 90 L HA -0.264 4.074 4.340 -0.004 0.000 0.447 90 L C 0.768 177.572 176.870 -0.110 0.000 1.213 90 L CA 0.809 55.528 54.840 -0.202 0.000 0.801 90 L CB -1.543 40.542 42.059 0.043 0.000 1.676 90 L HN 0.302 nan 8.230 nan 0.000 0.883 91 N N -0.011 118.629 118.700 -0.098 0.000 2.807 91 N HA 0.136 4.874 4.740 -0.004 0.000 0.259 91 N C 1.069 176.618 175.510 0.065 0.000 1.149 91 N CA -0.101 52.980 53.050 0.053 0.000 1.042 91 N CB 0.148 38.665 38.487 0.049 0.000 1.367 91 N HN 0.251 nan 8.380 nan 0.000 0.516 92 F N 1.083 121.039 119.950 0.011 0.000 2.171 92 F HA -0.107 4.417 4.527 -0.004 0.000 0.300 92 F C 2.252 178.049 175.800 -0.005 0.000 1.090 92 F CA 0.735 58.712 58.000 -0.038 0.000 1.293 92 F CB -0.213 38.722 39.000 -0.107 0.000 1.013 92 F HN 0.386 nan 8.300 nan 0.000 0.486 93 E N 0.762 121.084 120.200 0.203 0.000 2.070 93 E HA -0.212 4.135 4.350 -0.004 0.000 0.197 93 E C 2.226 178.864 176.600 0.064 0.000 1.004 93 E CA 1.567 58.029 56.400 0.104 0.000 0.805 93 E CB -0.520 29.229 29.700 0.081 0.000 0.744 93 E HN 0.244 nan 8.360 nan 0.000 0.451 94 A N 0.256 123.139 122.820 0.105 0.000 2.014 94 A HA 0.090 4.407 4.320 -0.004 0.000 0.218 94 A C 2.234 179.811 177.584 -0.012 0.000 1.163 94 A CA 1.451 53.556 52.037 0.113 0.000 0.652 94 A CB -0.610 18.550 19.000 0.266 0.000 0.808 94 A HN 0.317 nan 8.150 nan 0.000 0.449 95 A N -0.262 122.557 122.820 -0.002 0.000 2.248 95 A HA 0.003 4.320 4.320 -0.004 0.000 0.210 95 A C 1.735 179.181 177.584 -0.230 0.000 1.174 95 A CA 1.055 52.941 52.037 -0.252 0.000 0.750 95 A CB -0.413 18.537 19.000 -0.085 0.000 0.780 95 A HN 0.546 nan 8.150 nan 0.000 0.478 96 K N -0.233 120.071 120.400 -0.159 0.000 2.432 96 K HA 0.015 4.332 4.320 -0.004 0.000 0.196 96 K C 0.116 176.528 176.600 -0.314 0.000 1.038 96 K CA 0.366 56.545 56.287 -0.181 0.000 0.986 96 K CB -0.046 32.381 32.500 -0.122 0.000 0.782 96 K HN 0.345 nan 8.250 nan 0.000 0.485 97 T N 0.826 115.179 114.554 -0.336 0.000 2.898 97 T HA 0.067 4.415 4.350 -0.004 0.000 0.301 97 T C 0.004 174.470 174.700 -0.390 0.000 1.049 97 T CA -0.220 61.651 62.100 -0.382 0.000 1.095 97 T CB 0.232 68.931 68.868 -0.281 0.000 0.976 97 T HN 0.026 nan 8.240 nan 0.000 0.539 98 Y N 2.083 122.255 120.300 -0.213 0.000 2.721 98 Y HA -0.057 4.490 4.550 -0.004 0.000 0.329 98 Y C 1.636 177.400 175.900 -0.227 0.000 1.211 98 Y CA -0.541 57.426 58.100 -0.222 0.000 1.512 98 Y CB 0.269 38.597 38.460 -0.220 0.000 1.249 98 Y HN 0.617 nan 8.280 nan 0.000 0.549 99 M N 2.616 122.186 119.600 -0.051 0.000 2.144 99 M HA -0.259 4.218 4.480 -0.004 0.000 0.260 99 M C 2.163 178.462 176.300 -0.002 0.000 1.067 99 M CA 2.304 57.555 55.300 -0.081 0.000 1.095 99 M CB -0.505 32.047 32.600 -0.080 0.000 1.365 99 M HN 0.691 nan 8.290 nan 0.000 0.406 100 S N -1.065 114.632 115.700 -0.005 0.000 2.500 100 S HA -0.083 4.384 4.470 -0.004 0.000 0.239 100 S C 1.525 176.141 174.600 0.027 0.000 0.989 100 S CA 0.947 59.156 58.200 0.015 0.000 0.951 100 S CB -0.554 62.622 63.200 -0.041 0.000 0.759 100 S HN 0.483 nan 8.310 nan 0.000 0.523 101 L N 0.407 121.637 121.223 0.013 0.000 2.556 101 L HA 0.414 4.751 4.340 -0.004 0.000 0.226 101 L C 2.482 179.356 176.870 0.007 0.000 1.089 101 L CA 0.749 55.593 54.840 0.007 0.000 0.864 101 L CB -0.359 41.699 42.059 -0.001 0.000 1.067 101 L HN 0.188 nan 8.230 nan 0.000 0.477 102 R N -2.058 118.413 120.500 -0.047 0.000 2.210 102 R HA 0.108 4.446 4.340 -0.004 0.000 0.203 102 R C -0.402 175.898 176.300 -0.000 0.000 1.010 102 R CA 0.399 56.420 56.100 -0.130 0.000 1.008 102 R CB 0.314 30.231 30.300 -0.639 0.000 0.923 102 R HN 0.101 nan 8.270 nan 0.000 0.469 103 Y N -0.393 119.930 120.300 0.038 0.000 2.499 103 Y HA 0.418 4.965 4.550 -0.004 0.000 0.347 103 Y C -0.139 175.846 175.900 0.141 0.000 0.987 103 Y CA -1.010 57.169 58.100 0.130 0.000 1.044 103 Y CB 1.624 40.138 38.460 0.089 0.000 1.245 103 Y HN -0.207 nan 8.280 nan 0.000 0.461 104 I N 3.099 123.848 120.570 0.298 0.000 2.331 104 I HA 0.138 4.305 4.170 -0.004 0.000 0.292 104 I C -0.796 175.521 176.117 0.333 0.000 0.998 104 I CA -0.667 60.800 61.300 0.278 0.000 1.267 104 I CB 0.984 39.089 38.000 0.176 0.000 1.386 104 I HN 0.603 nan 8.210 nan 0.000 0.476 105 Y N 7.090 127.514 120.300 0.206 0.000 2.600 105 Y HA 0.053 4.600 4.550 -0.005 0.000 0.351 105 Y C 1.026 177.041 175.900 0.190 0.000 1.042 105 Y CA -0.866 57.336 58.100 0.170 0.000 1.333 105 Y CB 0.929 39.496 38.460 0.179 0.000 1.172 105 Y HN 0.623 nan 8.280 nan 0.000 0.517 106 L N 4.533 126.012 121.223 0.427 0.000 1.990 106 L HA -0.269 4.069 4.340 -0.004 0.000 0.213 106 L C 1.827 178.913 176.870 0.360 0.000 1.072 106 L CA 2.336 57.372 54.840 0.327 0.000 0.755 106 L CB -0.366 41.890 42.059 0.328 0.000 0.889 106 L HN 0.756 nan 8.230 nan 0.000 0.432 107 D N -2.367 118.185 120.400 0.254 0.000 2.342 107 D HA 0.070 4.708 4.640 -0.004 0.000 0.221 107 D C 1.898 177.929 176.300 -0.448 0.000 1.101 107 D CA 0.694 54.743 54.000 0.082 0.000 0.837 107 D CB -0.441 40.452 40.800 0.156 0.000 0.938 107 D HN 0.379 nan 8.370 nan 0.000 0.508 108 G N 1.562 109.799 108.800 -0.938 0.000 2.422 108 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.218 108 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.218 108 G C 1.365 176.020 174.900 -0.408 0.000 1.146 108 G CA 0.937 45.345 45.100 -1.153 0.000 0.769 108 G HN 0.422 nan 8.290 nan 0.000 0.547 109 F N 1.491 121.307 119.950 -0.224 0.000 2.161 109 F HA -0.164 4.361 4.527 -0.004 0.000 0.300 109 F C 2.608 178.385 175.800 -0.038 0.000 1.089 109 F CA 1.602 59.536 58.000 -0.110 0.000 1.282 109 F CB -0.664 38.272 39.000 -0.108 0.000 1.010 109 F HN 0.245 nan 8.300 nan 0.000 0.485 110 M N 0.921 119.718 119.600 -1.339 0.000 2.337 110 M HA -0.193 4.285 4.480 -0.004 0.000 0.261 110 M C 2.086 178.195 176.300 -0.319 0.000 1.067 110 M CA 1.899 56.739 55.300 -0.766 0.000 1.074 110 M CB -0.979 31.295 32.600 -0.543 0.000 1.395 110 M HN 0.451 nan 8.290 nan 0.000 0.431 111 I N -0.390 119.965 120.570 -0.357 0.000 3.001 111 I HA -0.074 4.093 4.170 -0.004 0.000 0.268 111 I C -0.113 175.849 176.117 -0.259 0.000 1.267 111 I CA 0.302 61.250 61.300 -0.587 0.000 1.472 111 I CB 0.190 37.943 38.000 -0.413 0.000 1.089 111 I HN 0.381 nan 8.210 nan 0.000 0.468 112 Y N 1.083 121.206 120.300 -0.295 0.000 2.352 112 Y HA 0.390 4.937 4.550 -0.004 0.000 0.339 112 Y C -0.845 174.977 175.900 -0.130 0.000 0.992 112 Y CA -1.483 56.439 58.100 -0.297 0.000 1.100 112 Y CB 0.878 39.150 38.460 -0.314 0.000 1.192 112 Y HN -0.048 nan 8.280 nan 0.000 0.458 113 D N 8.347 128.378 120.400 -0.615 0.000 2.461 113 D HA 0.344 4.982 4.640 -0.004 0.000 0.240 113 D C -2.183 173.683 176.300 -0.723 0.000 1.094 113 D CA -2.537 51.186 54.000 -0.461 0.000 0.868 113 D CB 1.988 42.691 40.800 -0.161 0.000 1.062 113 D HN 0.315 nan 8.370 nan 0.000 0.530 114 P HA -0.180 nan 4.420 nan 0.000 0.217 114 P C 1.053 178.232 177.300 -0.201 0.000 1.151 114 P CA 0.973 63.793 63.100 -0.467 0.000 0.849 114 P CB 0.336 31.927 31.700 -0.183 0.000 0.787 115 E N -0.142 119.959 120.200 -0.165 0.000 2.331 115 E HA -0.178 4.169 4.350 -0.004 0.000 0.199 115 E C 0.710 177.257 176.600 -0.088 0.000 1.008 115 E CA 0.922 57.265 56.400 -0.096 0.000 0.843 115 E CB -0.133 29.516 29.700 -0.085 0.000 0.761 115 E HN 0.243 nan 8.360 nan 0.000 0.507 116 K N -0.154 120.184 120.400 -0.104 0.000 2.537 116 K HA 0.063 4.380 4.320 -0.004 0.000 0.206 116 K C 1.171 177.773 176.600 0.003 0.000 1.041 116 K CA -0.174 56.038 56.287 -0.125 0.000 1.090 116 K CB 0.506 32.831 32.500 -0.291 0.000 0.833 116 K HN 0.076 nan 8.250 nan 0.000 0.493 117 Q N 1.760 121.639 119.800 0.132 0.000 2.173 117 Q HA -0.263 4.075 4.340 -0.004 0.000 0.208 117 Q C 0.788 176.951 176.000 0.272 0.000 0.989 117 Q CA 2.001 58.001 55.803 0.327 0.000 0.872 117 Q CB 0.165 29.040 28.738 0.229 0.000 0.909 117 Q HN 0.272 nan 8.270 nan 0.000 0.420 118 E N 0.384 120.648 120.200 0.107 0.000 2.204 118 E HA -0.151 4.197 4.350 -0.004 0.000 0.194 118 E C 1.486 178.093 176.600 0.011 0.000 0.989 118 E CA 1.327 57.766 56.400 0.065 0.000 0.824 118 E CB 0.089 29.800 29.700 0.017 0.000 0.756 118 E HN 0.513 nan 8.360 nan 0.000 0.477 119 E N -0.701 119.437 120.200 -0.104 0.000 2.358 119 E HA -0.094 4.253 4.350 -0.004 0.000 0.195 119 E C 1.151 177.593 176.600 -0.264 0.000 1.010 119 E CA 0.428 56.684 56.400 -0.240 0.000 0.856 119 E CB -0.029 29.426 29.700 -0.409 0.000 0.795 119 E HN 0.423 nan 8.360 nan 0.000 0.504 120 Y N 1.558 121.860 120.300 0.003 0.000 2.263 120 Y HA -0.137 4.410 4.550 -0.005 0.000 0.292 120 Y C 2.030 177.975 175.900 0.075 0.000 1.130 120 Y CA 1.290 59.416 58.100 0.043 0.000 1.179 120 Y CB -0.266 38.276 38.460 0.138 0.000 0.998 120 Y HN 0.172 nan 8.280 nan 0.000 0.532 121 N N -0.667 118.159 118.700 0.210 0.000 2.512 121 N HA -0.127 4.610 4.740 -0.004 0.000 0.183 121 N C 0.581 176.058 175.510 -0.054 0.000 1.073 121 N CA 1.300 54.359 53.050 0.015 0.000 0.911 121 N CB -0.395 38.042 38.487 -0.083 0.000 0.964 121 N HN 0.195 nan 8.380 nan 0.000 0.447 122 D N 0.675 121.059 120.400 -0.028 0.000 2.371 122 D HA -0.034 4.604 4.640 -0.004 0.000 0.221 122 D C 1.652 177.916 176.300 -0.060 0.000 0.986 122 D CA 0.456 54.424 54.000 -0.054 0.000 0.899 122 D CB -0.128 40.641 40.800 -0.052 0.000 0.902 122 D HN 0.662 nan 8.370 nan 0.000 0.530 123 I N -2.418 118.125 120.570 -0.044 0.000 3.684 123 I HA 0.101 4.268 4.170 -0.004 0.000 0.304 123 I C 0.153 176.112 176.117 -0.263 0.000 1.278 123 I CA 0.005 61.285 61.300 -0.033 0.000 1.272 123 I CB -0.095 37.991 38.000 0.143 0.000 1.029 123 I HN -0.238 nan 8.210 nan 0.000 0.458 124 L N 1.772 122.791 121.223 -0.339 0.000 2.334 124 L HA 0.362 4.699 4.340 -0.004 0.000 0.277 124 L C -1.342 175.333 176.870 -0.325 0.000 1.075 124 L CA -1.698 52.805 54.840 -0.562 0.000 0.804 124 L CB 0.501 42.309 42.059 -0.418 0.000 1.174 124 L HN -0.192 nan 8.230 nan 0.000 0.438 125 P HA -0.103 nan 4.420 nan 0.000 0.215 125 P C -0.275 176.967 177.300 -0.095 0.000 1.157 125 P CA 1.325 64.356 63.100 -0.115 0.000 0.868 125 P CB 0.236 31.914 31.700 -0.037 0.000 0.788 126 N N -1.570 117.064 118.700 -0.110 0.000 2.804 126 N HA 0.183 4.920 4.740 -0.004 0.000 0.251 126 N C -2.351 173.090 175.510 -0.116 0.000 1.250 126 N CA -1.246 51.752 53.050 -0.087 0.000 0.820 126 N CB 1.080 39.534 38.487 -0.056 0.000 1.156 126 N HN 0.050 nan 8.380 nan 0.000 0.512 127 P HA -0.111 nan 4.420 nan 0.000 0.223 127 P C 1.330 178.544 177.300 -0.142 0.000 1.144 127 P CA 1.368 64.371 63.100 -0.161 0.000 0.783 127 P CB 0.384 32.006 31.700 -0.131 0.000 0.771 128 E N -0.871 119.271 120.200 -0.098 0.000 2.285 128 E HA -0.085 4.263 4.350 -0.004 0.000 0.194 128 E C 1.592 178.149 176.600 -0.072 0.000 0.997 128 E CA 1.226 57.581 56.400 -0.075 0.000 0.845 128 E CB -1.809 27.861 29.700 -0.051 0.000 0.782 128 E HN 0.449 nan 8.360 nan 0.000 0.491 129 N N 0.395 119.050 118.700 -0.076 0.000 2.375 129 N HA 0.444 5.181 4.740 -0.004 0.000 0.220 129 N C 0.472 175.939 175.510 -0.072 0.000 1.170 129 N CA -0.039 52.976 53.050 -0.058 0.000 0.833 129 N CB -0.460 38.002 38.487 -0.042 0.000 1.069 129 N HN 0.408 nan 8.380 nan 0.000 0.479 130 L N -0.210 120.947 121.223 -0.110 0.000 2.357 130 L HA 0.294 4.631 4.340 -0.004 0.000 0.273 130 L C -0.004 176.828 176.870 -0.062 0.000 1.080 130 L CA -0.846 53.912 54.840 -0.137 0.000 0.803 130 L CB 1.633 43.507 42.059 -0.308 0.000 1.174 130 L HN 0.246 nan 8.230 nan 0.000 0.443 131 D N 3.560 123.950 120.400 -0.015 0.000 2.563 131 D HA 0.052 4.689 4.640 -0.004 0.000 0.222 131 D C 1.145 177.484 176.300 0.064 0.000 1.145 131 D CA -0.369 53.644 54.000 0.022 0.000 1.001 131 D CB 0.742 41.562 40.800 0.034 0.000 1.049 131 D HN 0.397 nan 8.370 nan 0.000 0.515 132 M N 1.286 120.917 119.600 0.051 0.000 2.116 132 M HA -0.233 4.244 4.480 -0.004 0.000 0.255 132 M C 1.790 178.161 176.300 0.118 0.000 1.075 132 M CA 1.482 56.849 55.300 0.111 0.000 1.087 132 M CB -0.893 31.748 32.600 0.069 0.000 1.340 132 M HN 0.520 nan 8.290 nan 0.000 0.402 133 E N -0.009 120.232 120.200 0.068 0.000 2.058 133 E HA -0.222 4.125 4.350 -0.004 0.000 0.194 133 E C 2.147 178.775 176.600 0.046 0.000 0.997 133 E CA 1.465 57.893 56.400 0.047 0.000 0.801 133 E CB 0.081 29.798 29.700 0.028 0.000 0.746 133 E HN 0.521 nan 8.360 nan 0.000 0.450 134 R N -0.842 119.694 120.500 0.059 0.000 2.073 134 R HA -0.120 4.217 4.340 -0.004 0.000 0.229 134 R C 2.435 178.775 176.300 0.067 0.000 1.120 134 R CA 1.190 57.320 56.100 0.051 0.000 0.967 134 R CB -0.536 29.797 30.300 0.055 0.000 0.862 134 R HN 0.295 nan 8.270 nan 0.000 0.436 135 Y N 1.988 122.273 120.300 -0.025 0.000 2.128 135 Y HA -0.211 4.336 4.550 -0.004 0.000 0.284 135 Y C 1.899 177.755 175.900 -0.074 0.000 1.154 135 Y CA 1.533 59.603 58.100 -0.050 0.000 1.149 135 Y CB -0.310 38.128 38.460 -0.036 0.000 0.976 135 Y HN -0.065 nan 8.280 nan 0.000 0.505 136 L N -0.820 120.364 121.223 -0.065 0.000 2.093 136 L HA -0.110 4.228 4.340 -0.004 0.000 0.208 136 L C 2.694 179.473 176.870 -0.152 0.000 1.085 136 L CA 1.113 55.865 54.840 -0.148 0.000 0.755 136 L CB -1.165 40.891 42.059 -0.006 0.000 0.904 136 L HN 0.381 nan 8.230 nan 0.000 0.435 137 G N -0.075 108.673 108.800 -0.085 0.000 2.422 137 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.218 137 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.218 137 G C 1.549 176.393 174.900 -0.093 0.000 1.140 137 G CA 0.264 45.328 45.100 -0.061 0.000 0.775 137 G HN 0.126 nan 8.290 nan 0.000 0.545 138 L N 0.496 121.619 121.223 -0.166 0.000 2.056 138 L HA 0.184 4.522 4.340 -0.004 0.000 0.207 138 L C 2.798 179.458 176.870 -0.350 0.000 1.078 138 L CA 1.134 55.843 54.840 -0.219 0.000 0.749 138 L CB -0.564 41.330 42.059 -0.276 0.000 0.901 138 L HN 0.177 nan 8.230 nan 0.000 0.433 139 L N -1.035 119.862 121.223 -0.543 0.000 2.083 139 L HA -0.212 4.126 4.340 -0.004 0.000 0.209 139 L C 2.469 179.070 176.870 -0.448 0.000 1.083 139 L CA 1.401 55.761 54.840 -0.801 0.000 0.752 139 L CB -0.542 41.050 42.059 -0.779 0.000 0.899 139 L HN 0.406 nan 8.230 nan 0.000 0.433 140 E N -0.208 119.872 120.200 -0.200 0.000 2.047 140 E HA -0.268 4.080 4.350 -0.004 0.000 0.191 140 E C 2.205 178.797 176.600 -0.013 0.000 0.987 140 E CA 1.181 57.545 56.400 -0.060 0.000 0.799 140 E CB -0.125 29.562 29.700 -0.022 0.000 0.752 140 E HN 0.421 nan 8.360 nan 0.000 0.449 141 Y N 1.007 121.238 120.300 -0.114 0.000 2.181 141 Y HA -0.166 4.381 4.550 -0.004 0.000 0.288 141 Y C 2.293 178.159 175.900 -0.057 0.000 1.146 141 Y CA 1.897 59.956 58.100 -0.069 0.000 1.164 141 Y CB -0.151 38.273 38.460 -0.059 0.000 0.982 141 Y HN -0.022 nan 8.280 nan 0.000 0.515 142 S N -0.816 114.873 115.700 -0.019 0.000 2.507 142 S HA -0.118 4.350 4.470 -0.004 0.000 0.235 142 S C 1.853 176.496 174.600 0.073 0.000 0.988 142 S CA 1.084 59.256 58.200 -0.045 0.000 0.944 142 S CB -0.246 62.832 63.200 -0.203 0.000 0.762 142 S HN 0.430 nan 8.310 nan 0.000 0.526 143 S N 1.006 116.743 115.700 0.062 0.000 2.562 143 S HA 0.138 4.605 4.470 -0.004 0.000 0.221 143 S C 0.588 175.177 174.600 -0.018 0.000 0.975 143 S CA 0.133 58.420 58.200 0.144 0.000 0.918 143 S CB 0.139 63.429 63.200 0.149 0.000 0.772 143 S HN 0.440 nan 8.310 nan 0.000 0.531 144 R N 2.213 122.628 120.500 -0.140 0.000 2.234 144 R HA 0.304 4.641 4.340 -0.004 0.000 0.324 144 R C -2.899 173.161 176.300 -0.400 0.000 1.054 144 R CA -1.875 54.072 56.100 -0.255 0.000 0.912 144 R CB 0.097 30.202 30.300 -0.325 0.000 1.030 144 R HN 0.050 nan 8.270 nan 0.000 0.455 145 P HA -0.086 nan 4.420 nan 0.000 0.266 145 P C 0.795 177.642 177.300 -0.756 0.000 1.193 145 P CA 0.332 62.815 63.100 -1.028 0.000 0.770 145 P CB 0.756 32.041 31.700 -0.691 0.000 0.836 146 G N 1.819 110.101 108.800 -0.863 0.000 2.442 146 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.219 146 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.219 146 G C 1.594 176.414 174.900 -0.134 0.000 1.141 146 G CA 1.074 46.053 45.100 -0.201 0.000 0.763 146 G HN 0.582 nan 8.290 nan 0.000 0.554 147 S N 1.399 116.994 115.700 -0.175 0.000 2.382 147 S HA -0.189 4.279 4.470 -0.004 0.000 0.228 147 S C 2.514 177.057 174.600 -0.095 0.000 1.027 147 S CA 1.976 60.123 58.200 -0.088 0.000 0.991 147 S CB -0.713 62.431 63.200 -0.094 0.000 0.823 147 S HN 0.630 nan 8.310 nan 0.000 0.469 148 S N 2.419 118.026 115.700 -0.155 0.000 2.402 148 S HA 0.080 4.547 4.470 -0.004 0.000 0.229 148 S C 1.884 176.430 174.600 -0.091 0.000 1.021 148 S CA 0.909 59.037 58.200 -0.121 0.000 0.974 148 S CB -0.904 62.205 63.200 -0.152 0.000 0.800 148 S HN 0.526 nan 8.310 nan 0.000 0.484 149 L N 0.778 121.938 121.223 -0.106 0.000 2.017 149 L HA -0.033 4.304 4.340 -0.004 0.000 0.208 149 L C 2.710 179.579 176.870 -0.000 0.000 1.073 149 L CA 1.244 56.052 54.840 -0.054 0.000 0.745 149 L CB -0.719 41.307 42.059 -0.056 0.000 0.894 149 L HN 0.297 nan 8.230 nan 0.000 0.432 150 L N -0.223 121.002 121.223 0.004 0.000 1.994 150 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 150 L C 2.916 179.794 176.870 0.012 0.000 1.071 150 L CA 1.300 56.151 54.840 0.018 0.000 0.745 150 L CB -0.866 41.212 42.059 0.032 0.000 0.892 150 L HN 0.258 nan 8.230 nan 0.000 0.431 151 A N 0.047 122.867 122.820 0.001 0.000 1.986 151 A HA -0.197 4.120 4.320 -0.004 0.000 0.220 151 A C 2.448 180.032 177.584 -0.001 0.000 1.171 151 A CA 1.826 53.862 52.037 -0.001 0.000 0.640 151 A CB -0.616 18.375 19.000 -0.015 0.000 0.811 151 A HN 0.454 nan 8.150 nan 0.000 0.451 152 A N -0.645 122.174 122.820 -0.002 0.000 2.014 152 A HA 0.286 4.603 4.320 -0.004 0.000 0.218 152 A C 1.047 178.642 177.584 0.017 0.000 1.163 152 A CA 0.603 52.643 52.037 0.005 0.000 0.652 152 A CB -0.591 18.411 19.000 0.004 0.000 0.808 152 A HN 0.309 nan 8.150 nan 0.000 0.449 153 V N 2.296 122.224 119.914 0.023 0.000 2.540 153 V HA 0.098 4.215 4.120 -0.004 0.000 0.297 153 V C -2.161 173.944 176.094 0.020 0.000 1.024 153 V CA -1.011 61.307 62.300 0.030 0.000 1.105 153 V CB 0.379 32.222 31.823 0.033 0.000 0.938 153 V HN 0.267 nan 8.190 nan 0.000 0.482 154 P HA 0.153 nan 4.420 nan 0.000 0.269 154 P C -2.037 175.268 177.300 0.008 0.000 1.209 154 P CA -1.171 61.937 63.100 0.014 0.000 0.776 154 P CB 0.106 31.816 31.700 0.016 0.000 0.876 155 P HA -0.165 nan 4.420 nan 0.000 0.218 155 P C 1.033 178.329 177.300 -0.007 0.000 1.146 155 P CA 1.647 64.745 63.100 -0.004 0.000 0.813 155 P CB -0.461 31.237 31.700 -0.004 0.000 0.778 156 T N -4.160 110.393 114.554 -0.002 0.000 3.160 156 T HA 0.010 4.357 4.350 -0.004 0.000 0.257 156 T C 0.479 175.179 174.700 0.001 0.000 1.147 156 T CA 0.028 62.126 62.100 -0.003 0.000 1.064 156 T CB -0.468 68.401 68.868 0.001 0.000 0.949 156 T HN 0.147 nan 8.240 nan 0.000 0.526 157 E N 1.426 121.630 120.200 0.005 0.000 2.155 157 E HA 0.294 4.642 4.350 -0.004 0.000 0.264 157 E C -0.541 176.059 176.600 0.000 0.000 0.886 157 E CA -0.831 55.581 56.400 0.020 0.000 0.752 157 E CB 1.048 30.774 29.700 0.043 0.000 1.133 157 E HN 0.238 nan 8.360 nan 0.000 0.414 158 K N 4.267 124.657 120.400 -0.017 0.000 2.484 158 K HA 0.037 4.355 4.320 -0.004 0.000 0.280 158 K C -0.497 176.032 176.600 -0.118 0.000 1.013 158 K CA 0.173 56.390 56.287 -0.116 0.000 1.029 158 K CB 0.548 32.937 32.500 -0.185 0.000 0.902 158 K HN 0.476 nan 8.250 nan 0.000 0.481 159 R N 3.982 124.356 120.500 -0.210 0.000 2.229 159 R HA 0.232 4.570 4.340 -0.004 0.000 0.328 159 R C -0.938 175.135 176.300 -0.378 0.000 1.009 159 R CA -0.488 55.513 56.100 -0.166 0.000 0.864 159 R CB 0.646 30.882 30.300 -0.107 0.000 1.085 159 R HN 0.395 nan 8.270 nan 0.000 0.453 160 F N 2.355 122.173 119.950 -0.220 0.000 2.388 160 F HA 0.298 4.822 4.527 -0.004 0.000 0.358 160 F C 0.073 175.720 175.800 -0.255 0.000 1.122 160 F CA -0.786 56.979 58.000 -0.392 0.000 1.056 160 F CB 1.603 40.021 39.000 -0.969 0.000 1.155 160 F HN 0.082 nan 8.300 nan 0.000 0.461 161 V N 4.103 123.949 119.914 -0.113 0.000 2.417 161 V HA 0.386 4.503 4.120 -0.004 0.000 0.291 161 V C -0.252 175.913 176.094 0.119 0.000 1.024 161 V CA -1.170 61.022 62.300 -0.179 0.000 0.861 161 V CB 1.693 32.882 31.823 -1.057 0.000 0.985 161 V HN 0.632 nan 8.190 nan 0.000 0.436 162 K N 2.824 123.353 120.400 0.215 0.000 2.182 162 K HA 0.738 5.056 4.320 -0.004 0.000 0.262 162 K C -0.800 175.845 176.600 0.075 0.000 0.957 162 K CA -0.165 56.169 56.287 0.078 0.000 0.842 162 K CB 1.838 34.267 32.500 -0.120 0.000 1.099 162 K HN 0.779 nan 8.250 nan 0.000 0.438 163 T N 1.860 116.419 114.554 0.009 0.000 2.885 163 T HA 0.286 4.633 4.350 -0.004 0.000 0.322 163 T C -0.899 173.774 174.700 -0.045 0.000 1.387 163 T CA -0.634 61.520 62.100 0.089 0.000 1.041 163 T CB 0.889 69.948 68.868 0.318 0.000 1.287 163 T HN 0.736 nan 8.240 nan 0.000 0.491 164 H N 3.038 122.282 119.070 0.289 0.000 2.581 164 H HA 0.398 4.951 4.556 -0.005 0.000 0.275 164 H C 0.114 175.632 175.328 0.316 0.000 1.126 164 H CA -0.088 56.096 56.048 0.226 0.000 1.097 164 H CB 0.268 30.089 29.762 0.098 0.000 1.626 164 H HN 0.306 nan 8.280 nan 0.000 0.565 165 L N 4.031 125.432 121.223 0.296 0.000 2.349 165 L HA 0.229 4.567 4.340 -0.004 0.000 0.275 165 L C -1.847 174.988 176.870 -0.059 0.000 1.115 165 L CA -1.727 53.178 54.840 0.108 0.000 0.820 165 L CB 1.013 43.151 42.059 0.131 0.000 1.135 165 L HN -0.057 nan 8.230 nan 0.000 0.445 166 P HA 0.052 nan 4.420 nan 0.000 0.272 166 P C 0.861 178.013 177.300 -0.246 0.000 1.223 166 P CA -0.365 62.326 63.100 -0.683 0.000 0.784 166 P CB 1.051 32.121 31.700 -1.049 0.000 0.923 167 L N 1.495 122.634 121.223 -0.139 0.000 2.129 167 L HA -0.229 4.108 4.340 -0.004 0.000 0.212 167 L C 2.559 179.461 176.870 0.054 0.000 1.087 167 L CA 2.358 57.182 54.840 -0.027 0.000 0.757 167 L CB -1.158 40.883 42.059 -0.031 0.000 0.896 167 L HN 0.484 nan 8.230 nan 0.000 0.434 168 S N -0.333 115.408 115.700 0.068 0.000 2.469 168 S HA -0.087 4.381 4.470 -0.004 0.000 0.238 168 S C 1.679 176.511 174.600 0.387 0.000 0.998 168 S CA 0.749 59.085 58.200 0.226 0.000 0.957 168 S CB -0.377 62.952 63.200 0.215 0.000 0.764 168 S HN 0.464 nan 8.310 nan 0.000 0.514 169 L N -0.330 121.050 121.223 0.260 0.000 2.585 169 L HA 0.394 4.732 4.340 -0.004 0.000 0.226 169 L C 0.852 178.057 176.870 0.559 0.000 1.113 169 L CA 0.070 55.184 54.840 0.457 0.000 0.876 169 L CB -0.197 42.012 42.059 0.249 0.000 1.072 169 L HN 0.318 nan 8.230 nan 0.000 0.468 170 M N -0.440 119.369 119.600 0.348 0.000 2.706 170 M HA 0.401 4.879 4.480 -0.004 0.000 0.304 170 M C -2.310 174.008 176.300 0.031 0.000 1.217 170 M CA -1.908 53.521 55.300 0.214 0.000 0.922 170 M CB 1.209 33.875 32.600 0.110 0.000 1.637 170 M HN -0.374 nan 8.290 nan 0.000 0.492 171 P HA -0.020 nan 4.420 nan 0.000 0.258 171 P C -2.406 174.771 177.300 -0.205 0.000 1.172 171 P CA -0.261 62.677 63.100 -0.270 0.000 0.762 171 P CB -0.503 31.105 31.700 -0.153 0.000 0.764 172 P HA -0.048 nan 4.420 nan 0.000 0.271 172 P C 0.049 177.294 177.300 -0.091 0.000 1.218 172 P CA 0.304 63.340 63.100 -0.106 0.000 0.780 172 P CB 0.437 32.094 31.700 -0.072 0.000 0.901 173 N N 0.241 118.905 118.700 -0.059 0.000 2.828 173 N HA -0.189 4.549 4.740 -0.004 0.000 0.248 173 N C 1.245 176.716 175.510 -0.066 0.000 1.044 173 N CA 1.339 54.358 53.050 -0.052 0.000 0.851 173 N CB -1.878 36.583 38.487 -0.044 0.000 1.136 173 N HN 0.618 nan 8.380 nan 0.000 0.572 174 M N -1.620 117.926 119.600 -0.091 0.000 2.202 174 M HA -0.066 4.411 4.480 -0.004 0.000 0.262 174 M C 1.705 177.941 176.300 -0.106 0.000 1.063 174 M CA 1.635 56.864 55.300 -0.118 0.000 1.097 174 M CB -0.445 32.044 32.600 -0.185 0.000 1.382 174 M HN 0.140 nan 8.290 nan 0.000 0.413 175 L N 0.587 121.761 121.223 -0.081 0.000 2.549 175 L HA -0.104 4.233 4.340 -0.004 0.000 0.229 175 L C 1.431 178.288 176.870 -0.022 0.000 1.158 175 L CA 0.387 55.201 54.840 -0.043 0.000 0.842 175 L CB -0.865 41.184 42.059 -0.017 0.000 0.952 175 L HN 0.350 nan 8.230 nan 0.000 0.452 176 D N -0.651 119.731 120.400 -0.030 0.000 2.269 176 D HA -0.079 4.558 4.640 -0.004 0.000 0.208 176 D C 1.888 178.175 176.300 -0.022 0.000 0.963 176 D CA 1.174 55.162 54.000 -0.021 0.000 0.864 176 D CB 0.332 41.118 40.800 -0.023 0.000 0.936 176 D HN 0.291 nan 8.370 nan 0.000 0.505 177 T N -0.443 114.094 114.554 -0.027 0.000 3.056 177 T HA 0.105 4.453 4.350 -0.004 0.000 0.241 177 T C 0.986 175.679 174.700 -0.012 0.000 1.006 177 T CA 0.045 62.133 62.100 -0.019 0.000 1.115 177 T CB 0.695 69.554 68.868 -0.015 0.000 0.939 177 T HN 0.031 nan 8.240 nan 0.000 0.462 178 V N 0.028 119.934 119.914 -0.013 0.000 2.975 178 V HA 0.667 4.785 4.120 -0.004 0.000 0.318 178 V C -0.979 175.139 176.094 0.040 0.000 1.077 178 V CA -1.304 61.011 62.300 0.026 0.000 1.000 178 V CB 1.775 33.642 31.823 0.073 0.000 1.066 178 V HN 0.052 nan 8.190 nan 0.000 0.452 179 K N 2.810 123.264 120.400 0.089 0.000 2.110 179 K HA 0.696 5.013 4.320 -0.004 0.000 0.263 179 K C -0.718 176.072 176.600 0.318 0.000 0.975 179 K CA -0.524 55.855 56.287 0.153 0.000 0.895 179 K CB 1.799 34.280 32.500 -0.031 0.000 1.060 179 K HN 0.888 nan 8.250 nan 0.000 0.448 180 M N 2.060 121.924 119.600 0.440 0.000 2.378 180 M HA 0.312 4.790 4.480 -0.004 0.000 0.289 180 M C -1.892 174.602 176.300 0.323 0.000 1.136 180 M CA -0.852 54.675 55.300 0.378 0.000 0.917 180 M CB 1.964 34.697 32.600 0.222 0.000 1.669 180 M HN 0.306 nan 8.290 nan 0.000 0.461 181 V N 4.744 124.827 119.914 0.282 0.000 2.378 181 V HA 0.391 4.509 4.120 -0.004 0.000 0.288 181 V C -1.433 174.744 176.094 0.137 0.000 1.016 181 V CA -0.532 61.842 62.300 0.124 0.000 0.840 181 V CB 1.293 33.217 31.823 0.168 0.000 0.994 181 V HN 0.798 nan 8.190 nan 0.000 0.431 182 Y N 5.655 125.898 120.300 -0.096 0.000 2.335 182 Y HA 0.636 5.184 4.550 -0.003 0.000 0.338 182 Y C -0.753 174.908 175.900 -0.398 0.000 0.977 182 Y CA -0.859 57.141 58.100 -0.166 0.000 1.114 182 Y CB 1.245 39.609 38.460 -0.158 0.000 1.182 182 Y HN 0.411 nan 8.280 nan 0.000 0.463 183 L N 5.837 126.671 121.223 -0.648 0.000 2.317 183 L HA 0.754 5.091 4.340 -0.004 0.000 0.281 183 L C -0.390 176.123 176.870 -0.594 0.000 1.024 183 L CA -0.489 54.038 54.840 -0.522 0.000 0.810 183 L CB 1.093 43.010 42.059 -0.237 0.000 1.240 183 L HN 0.871 nan 8.230 nan 0.000 0.427 184 A N 5.058 127.656 122.820 -0.371 0.000 2.413 184 A HA 0.906 5.224 4.320 -0.004 0.000 0.307 184 A C -0.697 177.080 177.584 0.322 0.000 1.087 184 A CA -0.664 51.385 52.037 0.020 0.000 0.750 184 A CB 2.248 21.272 19.000 0.040 0.000 1.296 184 A HN 0.737 nan 8.150 nan 0.000 0.423 185 R N 0.812 121.626 120.500 0.523 0.000 2.680 185 R HA 0.239 4.577 4.340 -0.004 0.000 0.269 185 R C -1.546 174.971 176.300 0.361 0.000 1.026 185 R CA -0.671 55.713 56.100 0.473 0.000 0.889 185 R CB 1.485 31.915 30.300 0.217 0.000 1.241 185 R HN 0.881 nan 8.270 nan 0.000 0.463 186 D N 3.761 124.269 120.400 0.181 0.000 2.658 186 D HA -0.043 4.594 4.640 -0.004 0.000 0.230 186 D C -1.579 174.556 176.300 -0.275 0.000 1.118 186 D CA -0.807 53.054 54.000 -0.231 0.000 0.848 186 D CB 1.352 42.065 40.800 -0.145 0.000 1.160 186 D HN 0.282 nan 8.370 nan 0.000 0.497 187 P HA -0.127 nan 4.420 nan 0.000 0.218 187 P C 1.189 178.422 177.300 -0.112 0.000 1.148 187 P CA 1.252 64.066 63.100 -0.477 0.000 0.822 187 P CB 0.205 31.581 31.700 -0.541 0.000 0.784 188 R N -0.581 119.778 120.500 -0.235 0.000 2.075 188 R HA -0.091 4.247 4.340 -0.004 0.000 0.232 188 R C 1.804 178.078 176.300 -0.044 0.000 1.126 188 R CA 1.397 57.334 56.100 -0.271 0.000 0.963 188 R CB -0.696 28.856 30.300 -1.247 0.000 0.858 188 R HN 0.219 nan 8.270 nan 0.000 0.435 189 D N -0.048 120.302 120.400 -0.083 0.000 2.194 189 D HA -0.070 4.568 4.640 -0.004 0.000 0.204 189 D C 1.905 178.168 176.300 -0.061 0.000 0.964 189 D CA 0.801 54.804 54.000 0.004 0.000 0.846 189 D CB 0.066 40.899 40.800 0.055 0.000 0.962 189 D HN 0.001 nan 8.370 nan 0.000 0.490 190 V N 1.561 121.421 119.914 -0.091 0.000 2.343 190 V HA -0.221 3.897 4.120 -0.004 0.000 0.247 190 V C 2.558 178.546 176.094 -0.176 0.000 1.051 190 V CA 1.746 63.988 62.300 -0.096 0.000 1.036 190 V CB -0.668 31.126 31.823 -0.048 0.000 0.654 190 V HN 0.160 nan 8.190 nan 0.000 0.451 191 A N -0.224 122.427 122.820 -0.281 0.000 1.877 191 A HA -0.159 4.159 4.320 -0.004 0.000 0.216 191 A C 2.397 180.120 177.584 0.231 0.000 1.186 191 A CA 2.090 53.986 52.037 -0.235 0.000 0.620 191 A CB -0.705 18.357 19.000 0.104 0.000 0.822 191 A HN 0.323 nan 8.150 nan 0.000 0.443 192 V N -0.492 119.459 119.914 0.063 0.000 2.295 192 V HA -0.209 3.908 4.120 -0.004 0.000 0.246 192 V C 2.812 178.821 176.094 -0.142 0.000 1.049 192 V CA 2.363 64.433 62.300 -0.383 0.000 1.024 192 V CB -0.723 30.658 31.823 -0.736 0.000 0.648 192 V HN 0.648 nan 8.190 nan 0.000 0.447 193 S N -0.653 114.993 115.700 -0.090 0.000 2.402 193 S HA -0.165 4.302 4.470 -0.004 0.000 0.229 193 S C 2.192 176.782 174.600 -0.017 0.000 1.021 193 S CA 1.808 59.980 58.200 -0.046 0.000 0.974 193 S CB -0.220 62.915 63.200 -0.108 0.000 0.800 193 S HN 0.619 nan 8.310 nan 0.000 0.484 194 S N 0.754 116.443 115.700 -0.019 0.000 2.406 194 S HA 0.009 4.476 4.470 -0.004 0.000 0.228 194 S C 1.354 175.764 174.600 -0.317 0.000 1.020 194 S CA 1.011 59.231 58.200 0.033 0.000 0.965 194 S CB -0.503 62.852 63.200 0.259 0.000 0.798 194 S HN 0.695 nan 8.310 nan 0.000 0.488 195 F N 2.892 122.335 119.950 -0.845 0.000 2.069 195 F HA -0.192 4.333 4.527 -0.004 0.000 0.298 195 F C 2.368 177.784 175.800 -0.640 0.000 1.113 195 F CA 1.808 59.014 58.000 -1.324 0.000 1.214 195 F CB -0.701 37.849 39.000 -0.750 0.000 0.978 195 F HN 0.263 nan 8.300 nan 0.000 0.474 196 H N -1.145 117.647 119.070 -0.464 0.000 2.387 196 H HA -0.182 4.372 4.556 -0.004 0.000 0.299 196 H C 2.374 177.524 175.328 -0.298 0.000 1.090 196 H CA 1.792 57.584 56.048 -0.426 0.000 1.332 196 H CB -0.864 28.791 29.762 -0.179 0.000 1.386 196 H HN 0.497 nan 8.280 nan 0.000 0.516 197 H N 0.732 119.720 119.070 -0.137 0.000 2.423 197 H HA -0.019 4.534 4.556 -0.004 0.000 0.297 197 H C 2.016 177.288 175.328 -0.094 0.000 1.075 197 H CA 1.130 57.140 56.048 -0.063 0.000 1.342 197 H CB 0.234 30.000 29.762 0.006 0.000 1.395 197 H HN 0.324 nan 8.280 nan 0.000 0.530 198 A N 1.579 124.317 122.820 -0.137 0.000 1.930 198 A HA -0.084 4.234 4.320 -0.004 0.000 0.217 198 A C 2.562 179.980 177.584 -0.276 0.000 1.175 198 A CA 0.646 52.607 52.037 -0.127 0.000 0.627 198 A CB -0.319 18.651 19.000 -0.050 0.000 0.815 198 A HN 0.299 nan 8.150 nan 0.000 0.443 199 R N -0.996 119.248 120.500 -0.425 0.000 2.075 199 R HA -0.100 4.237 4.340 -0.004 0.000 0.232 199 R C 2.115 178.151 176.300 -0.440 0.000 1.126 199 R CA 1.401 57.242 56.100 -0.431 0.000 0.963 199 R CB -0.879 29.103 30.300 -0.531 0.000 0.858 199 R HN 0.537 nan 8.270 nan 0.000 0.435 200 L N 1.196 122.188 121.223 -0.384 0.000 2.043 200 L HA -0.155 4.183 4.340 -0.004 0.000 0.212 200 L C 1.714 178.314 176.870 -0.451 0.000 1.075 200 L CA 1.802 56.414 54.840 -0.380 0.000 0.752 200 L CB -0.231 41.674 42.059 -0.255 0.000 0.891 200 L HN 0.103 nan 8.230 nan 0.000 0.432 201 L N -1.721 119.272 121.223 -0.383 0.000 2.653 201 L HA 0.108 4.446 4.340 -0.004 0.000 0.231 201 L C 0.023 176.877 176.870 -0.027 0.000 1.153 201 L CA -0.266 54.446 54.840 -0.213 0.000 0.933 201 L CB -0.394 41.537 42.059 -0.214 0.000 1.175 201 L HN 0.240 nan 8.230 nan 0.000 0.473 202 Y N -1.703 118.554 120.300 -0.072 0.000 3.929 202 Y HA -0.277 4.271 4.550 -0.004 0.000 0.225 202 Y C 1.406 177.315 175.900 0.014 0.000 1.200 202 Y CA -0.019 58.081 58.100 -0.001 0.000 1.791 202 Y CB -2.167 36.335 38.460 0.069 0.000 1.561 202 Y HN 0.216 nan 8.280 nan 0.000 0.657 203 L N -1.002 120.206 121.223 -0.025 0.000 2.270 203 L HA 0.026 4.364 4.340 -0.004 0.000 0.210 203 L C 1.056 177.989 176.870 0.104 0.000 1.104 203 L CA 0.650 55.408 54.840 -0.137 0.000 0.804 203 L CB -0.042 41.905 42.059 -0.186 0.000 0.937 203 L HN 0.172 nan 8.230 nan 0.000 0.450 204 L N 0.153 121.439 121.223 0.105 0.000 2.334 204 L HA 0.278 4.615 4.340 -0.004 0.000 0.275 204 L C -0.295 176.671 176.870 0.160 0.000 1.036 204 L CA -0.849 54.086 54.840 0.158 0.000 0.807 204 L CB 0.944 43.062 42.059 0.100 0.000 1.231 204 L HN 0.017 nan 8.230 nan 0.000 0.438 205 N N 1.647 120.453 118.700 0.178 0.000 2.483 205 N HA 0.054 4.791 4.740 -0.004 0.000 0.264 205 N C 0.971 176.559 175.510 0.130 0.000 1.197 205 N CA 0.305 53.446 53.050 0.152 0.000 0.927 205 N CB 1.108 39.681 38.487 0.144 0.000 1.065 205 N HN 0.629 nan 8.380 nan 0.000 0.461 206 K N 1.801 122.270 120.400 0.115 0.000 2.160 206 K HA -0.203 4.115 4.320 -0.004 0.000 0.206 206 K C 1.911 178.569 176.600 0.097 0.000 1.047 206 K CA 2.209 58.555 56.287 0.098 0.000 0.930 206 K CB -1.545 31.010 32.500 0.092 0.000 0.720 206 K HN 0.742 nan 8.250 nan 0.000 0.450 207 Q N 0.477 120.333 119.800 0.095 0.000 2.482 207 Q HA 0.307 4.644 4.340 -0.004 0.000 0.209 207 Q C 1.142 177.203 176.000 0.101 0.000 0.961 207 Q CA 0.575 56.430 55.803 0.087 0.000 0.945 207 Q CB -0.419 28.362 28.738 0.071 0.000 1.012 207 Q HN 0.603 nan 8.270 nan 0.000 0.515 208 S N 1.396 117.175 115.700 0.131 0.000 2.578 208 S HA 0.538 5.006 4.470 -0.004 0.000 0.283 208 S C -0.002 174.725 174.600 0.212 0.000 1.195 208 S CA -0.375 57.920 58.200 0.158 0.000 1.050 208 S CB 0.883 64.197 63.200 0.188 0.000 1.012 208 S HN 0.899 nan 8.310 nan 0.000 0.511 209 N N 0.293 119.095 118.700 0.170 0.000 2.815 209 N HA 0.383 5.120 4.740 -0.004 0.000 0.315 209 N C 0.347 175.847 175.510 -0.018 0.000 1.320 209 N CA -0.982 52.152 53.050 0.140 0.000 0.846 209 N CB -0.208 38.310 38.487 0.052 0.000 1.344 209 N HN 0.380 nan 8.380 nan 0.000 0.593 210 F N 0.054 119.660 119.950 -0.573 0.000 2.171 210 F HA 0.076 4.600 4.527 -0.004 0.000 0.300 210 F C 2.085 177.710 175.800 -0.292 0.000 1.090 210 F CA 1.504 58.971 58.000 -0.888 0.000 1.293 210 F CB -0.089 38.286 39.000 -1.041 0.000 1.013 210 F HN 0.656 nan 8.300 nan 0.000 0.486 211 K N 0.104 120.297 120.400 -0.345 0.000 2.097 211 K HA -0.186 4.131 4.320 -0.004 0.000 0.206 211 K C 1.668 178.158 176.600 -0.182 0.000 1.049 211 K CA 1.871 57.978 56.287 -0.300 0.000 0.933 211 K CB -0.272 32.148 32.500 -0.134 0.000 0.717 211 K HN 0.217 nan 8.250 nan 0.000 0.442 212 D N -0.032 120.307 120.400 -0.102 0.000 2.178 212 D HA -0.155 4.483 4.640 -0.004 0.000 0.202 212 D C 1.609 177.874 176.300 -0.059 0.000 0.974 212 D CA 0.810 54.786 54.000 -0.040 0.000 0.841 212 D CB -0.179 40.640 40.800 0.033 0.000 0.953 212 D HN 0.206 nan 8.370 nan 0.000 0.478 213 F N 0.732 120.551 119.950 -0.219 0.000 2.146 213 F HA -0.113 4.412 4.527 -0.004 0.000 0.298 213 F C 2.247 177.876 175.800 -0.284 0.000 1.096 213 F CA 1.106 58.981 58.000 -0.208 0.000 1.275 213 F CB -0.175 38.745 39.000 -0.134 0.000 1.008 213 F HN 0.051 nan 8.300 nan 0.000 0.480 214 W N 1.541 122.455 121.300 -0.645 0.000 2.363 214 W HA -0.173 4.484 4.660 -0.005 0.000 0.296 214 W C 1.809 178.187 176.519 -0.235 0.000 1.212 214 W CA 1.520 58.499 57.345 -0.609 0.000 1.260 214 W CB -0.193 28.700 29.460 -0.945 0.000 1.131 214 W HN 0.024 nan 8.180 nan 0.000 0.530 215 E N 0.639 120.660 120.200 -0.299 0.000 2.058 215 E HA -0.301 4.047 4.350 -0.004 0.000 0.194 215 E C 2.099 178.465 176.600 -0.390 0.000 0.997 215 E CA 1.963 58.231 56.400 -0.219 0.000 0.801 215 E CB -0.995 28.633 29.700 -0.120 0.000 0.746 215 E HN 0.453 nan 8.360 nan 0.000 0.450 216 M N -0.257 119.128 119.600 -0.358 0.000 2.067 216 M HA -0.169 4.309 4.480 -0.004 0.000 0.260 216 M C 2.258 178.300 176.300 -0.431 0.000 1.069 216 M CA 1.464 56.547 55.300 -0.363 0.000 1.117 216 M CB -0.230 32.194 32.600 -0.294 0.000 1.334 216 M HN 0.069 nan 8.290 nan 0.000 0.407 217 F N 1.155 120.703 119.950 -0.671 0.000 2.095 217 F HA -0.297 4.228 4.527 -0.003 0.000 0.298 217 F C 2.660 178.059 175.800 -0.667 0.000 1.104 217 F CA 2.331 59.976 58.000 -0.592 0.000 1.232 217 F CB -0.603 38.035 39.000 -0.604 0.000 0.987 217 F HN 0.475 nan 8.300 nan 0.000 0.475 218 H N -0.382 117.927 119.070 -1.268 0.000 2.548 218 H HA 0.152 4.705 4.556 -0.005 0.000 0.268 218 H C 1.467 176.071 175.328 -1.207 0.000 0.975 218 H CA 0.701 55.620 56.048 -1.881 0.000 1.195 218 H CB -0.606 27.510 29.762 -2.743 0.000 1.397 218 H HN 0.319 nan 8.280 nan 0.000 0.572 219 R N 0.498 120.313 120.500 -1.142 0.000 2.334 219 R HA 0.115 4.453 4.340 -0.004 0.000 0.220 219 R C 0.586 176.605 176.300 -0.468 0.000 0.917 219 R CA 0.368 55.989 56.100 -0.797 0.000 1.073 219 R CB 0.418 30.294 30.300 -0.706 0.000 1.056 219 R HN 0.551 nan 8.270 nan 0.000 0.506 220 G N 1.363 109.891 108.800 -0.454 0.000 2.221 220 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.265 220 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.265 220 G C 0.324 175.061 174.900 -0.272 0.000 1.041 220 G CA -0.046 44.876 45.100 -0.297 0.000 0.807 220 G HN 0.342 nan 8.290 nan 0.000 0.502 221 L N -1.181 119.857 121.223 -0.308 0.000 2.857 221 L HA 0.424 4.761 4.340 -0.004 0.000 0.249 221 L C 0.708 177.399 176.870 -0.298 0.000 1.172 221 L CA -0.567 54.098 54.840 -0.292 0.000 0.980 221 L CB 0.152 42.055 42.059 -0.261 0.000 1.299 221 L HN 0.331 nan 8.230 nan 0.000 0.535 222 Y N 0.130 120.217 120.300 -0.354 0.000 2.602 222 Y HA 0.337 4.884 4.550 -0.005 0.000 0.330 222 Y C 0.743 176.540 175.900 -0.171 0.000 1.114 222 Y CA -1.240 56.702 58.100 -0.263 0.000 1.182 222 Y CB 1.179 39.584 38.460 -0.090 0.000 1.305 222 Y HN -0.133 nan 8.280 nan 0.000 0.502 223 T N 5.453 119.380 114.554 -1.046 0.000 2.800 223 T HA 0.040 4.387 4.350 -0.004 0.000 0.283 223 T C 0.730 175.408 174.700 -0.036 0.000 0.999 223 T CA 1.258 63.042 62.100 -0.527 0.000 1.176 223 T CB -0.589 67.925 68.868 -0.589 0.000 0.973 223 T HN 0.732 nan 8.240 nan 0.000 0.519 224 L N 0.363 121.604 121.223 0.031 0.000 4.625 224 L HA -0.240 4.098 4.340 -0.004 0.000 0.428 224 L C 1.326 178.493 176.870 0.495 0.000 1.129 224 L CA 0.847 55.828 54.840 0.234 0.000 0.978 224 L CB -2.508 39.664 42.059 0.187 0.000 2.043 224 L HN 0.898 nan 8.230 nan 0.000 0.847 225 T N -3.247 111.508 114.554 0.336 0.000 2.770 225 T HA 0.502 4.849 4.350 -0.004 0.000 0.281 225 T C -2.356 172.455 174.700 0.185 0.000 0.981 225 T CA -1.700 60.524 62.100 0.207 0.000 0.955 225 T CB 0.972 69.787 68.868 -0.088 0.000 1.060 225 T HN -0.137 nan 8.240 nan 0.000 0.531 226 P HA 0.026 nan 4.420 nan 0.000 0.261 226 P C -0.032 177.333 177.300 0.109 0.000 1.183 226 P CA -0.065 63.043 63.100 0.013 0.000 0.761 226 P CB -0.021 31.649 31.700 -0.050 0.000 0.785 227 Y N 4.865 125.080 120.300 -0.141 0.000 2.097 227 Y HA -0.264 4.283 4.550 -0.005 0.000 0.282 227 Y C 1.721 177.553 175.900 -0.112 0.000 1.152 227 Y CA 1.723 59.644 58.100 -0.299 0.000 1.136 227 Y CB -0.868 37.250 38.460 -0.569 0.000 0.975 227 Y HN 0.260 nan 8.280 nan 0.000 0.498 228 F N 0.520 120.432 119.950 -0.064 0.000 2.234 228 F HA -0.161 4.366 4.527 0.001 0.000 0.299 228 F C 2.285 178.049 175.800 -0.059 0.000 1.087 228 F CA 1.267 59.176 58.000 -0.152 0.000 1.340 228 F CB -0.184 38.742 39.000 -0.123 0.000 1.031 228 F HN 0.084 nan 8.300 nan 0.000 0.500 229 E N -0.752 119.551 120.200 0.172 0.000 2.150 229 E HA -0.212 4.136 4.350 -0.004 0.000 0.193 229 E C 2.118 178.892 176.600 0.290 0.000 0.985 229 E CA 0.942 57.439 56.400 0.161 0.000 0.814 229 E CB -0.690 29.009 29.700 -0.002 0.000 0.752 229 E HN 0.465 nan 8.360 nan 0.000 0.466 230 H N 0.838 120.052 119.070 0.239 0.000 2.293 230 H HA -0.043 4.510 4.556 -0.005 0.000 0.300 230 H C 2.095 177.500 175.328 0.128 0.000 1.082 230 H CA 1.497 57.688 56.048 0.239 0.000 1.308 230 H CB 0.005 29.925 29.762 0.263 0.000 1.375 230 H HN -0.053 nan 8.280 nan 0.000 0.495 231 V N 1.515 121.560 119.914 0.218 0.000 2.295 231 V HA -0.225 3.893 4.120 -0.004 0.000 0.246 231 V C 2.601 178.811 176.094 0.194 0.000 1.049 231 V CA 1.929 64.361 62.300 0.219 0.000 1.024 231 V CB -0.398 31.463 31.823 0.063 0.000 0.648 231 V HN 0.347 nan 8.190 nan 0.000 0.447 232 K N -0.128 120.368 120.400 0.160 0.000 2.103 232 K HA -0.230 4.087 4.320 -0.004 0.000 0.207 232 K C 2.142 178.814 176.600 0.120 0.000 1.048 232 K CA 1.730 58.111 56.287 0.157 0.000 0.930 232 K CB -0.230 32.345 32.500 0.125 0.000 0.716 232 K HN 0.560 nan 8.250 nan 0.000 0.444 233 E N 0.272 120.518 120.200 0.077 0.000 2.110 233 E HA -0.185 4.162 4.350 -0.004 0.000 0.193 233 E C 1.973 178.541 176.600 -0.054 0.000 0.988 233 E CA 1.106 57.517 56.400 0.018 0.000 0.804 233 E CB -0.032 29.677 29.700 0.016 0.000 0.745 233 E HN 0.347 nan 8.360 nan 0.000 0.458 234 A N 1.050 123.793 122.820 -0.128 0.000 1.935 234 A HA -0.126 4.191 4.320 -0.004 0.000 0.214 234 A C 1.864 179.432 177.584 -0.026 0.000 1.178 234 A CA 0.408 52.313 52.037 -0.219 0.000 0.640 234 A CB -0.844 17.593 19.000 -0.940 0.000 0.825 234 A HN 0.532 nan 8.150 nan 0.000 0.447 235 W N 0.985 122.159 121.300 -0.210 0.000 2.374 235 W HA -0.173 4.482 4.660 -0.008 0.000 0.288 235 W C 2.029 178.308 176.519 -0.400 0.000 1.218 235 W CA 1.637 58.666 57.345 -0.526 0.000 1.245 235 W CB -0.060 29.114 29.460 -0.477 0.000 1.126 235 W HN 0.415 nan 8.180 nan 0.000 0.545 236 A N 0.321 123.021 122.820 -0.200 0.000 2.066 236 A HA -0.127 4.191 4.320 -0.004 0.000 0.218 236 A C 1.811 179.144 177.584 -0.420 0.000 1.157 236 A CA 1.069 52.928 52.037 -0.297 0.000 0.670 236 A CB -0.412 18.523 19.000 -0.108 0.000 0.804 236 A HN 0.078 nan 8.150 nan 0.000 0.453 237 K N -0.197 120.010 120.400 -0.322 0.000 2.372 237 K HA 0.038 4.355 4.320 -0.004 0.000 0.200 237 K C 1.586 178.022 176.600 -0.273 0.000 1.022 237 K CA 0.412 56.545 56.287 -0.256 0.000 1.125 237 K CB 0.184 32.609 32.500 -0.126 0.000 0.855 237 K HN 0.774 nan 8.250 nan 0.000 0.524 238 R N -0.301 119.936 120.500 -0.439 0.000 2.241 238 R HA -0.094 4.244 4.340 -0.004 0.000 0.224 238 R C 1.073 177.276 176.300 -0.162 0.000 1.101 238 R CA 1.335 57.241 56.100 -0.323 0.000 0.995 238 R CB -0.643 29.312 30.300 -0.575 0.000 0.870 238 R HN 0.388 nan 8.270 nan 0.000 0.463 239 H N 0.411 119.360 119.070 -0.202 0.000 2.428 239 H HA -0.011 4.541 4.556 -0.006 0.000 0.296 239 H C 0.465 175.758 175.328 -0.057 0.000 1.062 239 H CA 0.004 55.971 56.048 -0.135 0.000 1.350 239 H CB -0.071 29.610 29.762 -0.135 0.000 1.403 239 H HN 0.251 nan 8.280 nan 0.000 0.533 240 D N 1.245 121.682 120.400 0.062 0.000 2.525 240 D HA -0.065 4.573 4.640 -0.004 0.000 0.235 240 D C -1.659 174.709 176.300 0.113 0.000 1.137 240 D CA -1.117 52.922 54.000 0.064 0.000 0.868 240 D CB 1.117 41.938 40.800 0.035 0.000 1.180 240 D HN 0.108 nan 8.370 nan 0.000 0.465 241 P HA -0.052 nan 4.420 nan 0.000 0.222 241 P C 0.349 177.812 177.300 0.272 0.000 1.147 241 P CA 0.711 63.907 63.100 0.160 0.000 0.790 241 P CB 0.289 32.037 31.700 0.080 0.000 0.780 242 N N -1.250 117.587 118.700 0.229 0.000 2.268 242 N HA 0.137 4.874 4.740 -0.004 0.000 0.204 242 N C 0.092 175.915 175.510 0.522 0.000 1.124 242 N CA 0.140 53.357 53.050 0.278 0.000 0.838 242 N CB -0.159 38.389 38.487 0.102 0.000 0.994 242 N HN 0.179 nan 8.380 nan 0.000 0.489 243 M N 0.915 120.766 119.600 0.418 0.000 2.326 243 M HA 0.442 4.920 4.480 -0.004 0.000 0.306 243 M C -1.951 174.221 176.300 -0.213 0.000 1.054 243 M CA -1.043 54.344 55.300 0.145 0.000 0.922 243 M CB 1.733 34.372 32.600 0.065 0.000 1.632 243 M HN -0.123 nan 8.290 nan 0.000 0.436 244 L N 6.022 126.935 121.223 -0.516 0.000 2.388 244 L HA 0.566 4.904 4.340 -0.004 0.000 0.267 244 L C -2.150 174.614 176.870 -0.177 0.000 0.995 244 L CA -0.104 54.369 54.840 -0.611 0.000 0.864 244 L CB 0.806 42.110 42.059 -1.259 0.000 1.216 244 L HN 0.746 nan 8.230 nan 0.000 0.430 245 F N 5.545 125.387 119.950 -0.181 0.000 2.420 245 F HA 0.639 5.165 4.527 -0.002 0.000 0.352 245 F C -0.772 174.940 175.800 -0.146 0.000 1.108 245 F CA -0.102 57.840 58.000 -0.095 0.000 1.162 245 F CB 0.603 39.549 39.000 -0.089 0.000 1.118 245 F HN 0.380 nan 8.300 nan 0.000 0.510 246 L N 5.553 126.605 121.223 -0.284 0.000 2.350 246 L HA 0.516 4.853 4.340 -0.004 0.000 0.260 246 L C -1.318 175.280 176.870 -0.452 0.000 1.015 246 L CA -1.003 53.693 54.840 -0.240 0.000 0.821 246 L CB 2.307 44.217 42.059 -0.250 0.000 1.370 246 L HN 0.425 nan 8.230 nan 0.000 0.416 247 F N -0.206 119.704 119.950 -0.066 0.000 2.458 247 F HA 0.229 4.752 4.527 -0.006 0.000 0.336 247 F C 0.671 176.393 175.800 -0.131 0.000 1.114 247 F CA -0.403 57.593 58.000 -0.007 0.000 0.987 247 F CB 1.391 40.451 39.000 0.100 0.000 1.130 247 F HN 0.387 nan 8.300 nan 0.000 0.458 248 Y N 1.865 122.180 120.300 0.026 0.000 2.193 248 Y HA -0.265 4.282 4.550 -0.005 0.000 0.285 248 Y C 1.860 177.811 175.900 0.085 0.000 1.166 248 Y CA 2.055 60.146 58.100 -0.014 0.000 1.181 248 Y CB -0.061 38.453 38.460 0.091 0.000 0.976 248 Y HN 0.625 nan 8.280 nan 0.000 0.520 249 E N 0.317 120.562 120.200 0.075 0.000 2.085 249 E HA -0.197 4.150 4.350 -0.004 0.000 0.194 249 E C 1.831 178.402 176.600 -0.048 0.000 0.994 249 E CA 1.594 57.978 56.400 -0.026 0.000 0.801 249 E CB -0.366 29.389 29.700 0.092 0.000 0.743 249 E HN 0.528 nan 8.360 nan 0.000 0.453 250 D N -0.494 119.917 120.400 0.019 0.000 2.218 250 D HA -0.152 4.486 4.640 -0.004 0.000 0.204 250 D C 1.628 177.975 176.300 0.078 0.000 0.976 250 D CA 0.821 54.847 54.000 0.044 0.000 0.853 250 D CB -0.217 40.636 40.800 0.089 0.000 0.939 250 D HN 0.401 nan 8.370 nan 0.000 0.481 251 Y N 0.582 120.838 120.300 -0.075 0.000 2.224 251 Y HA -0.111 4.437 4.550 -0.003 0.000 0.289 251 Y C 2.389 178.202 175.900 -0.146 0.000 1.146 251 Y CA 0.275 58.309 58.100 -0.110 0.000 1.182 251 Y CB 0.109 38.466 38.460 -0.171 0.000 0.983 251 Y HN -0.053 nan 8.280 nan 0.000 0.524 252 L N -0.294 120.896 121.223 -0.056 0.000 2.341 252 L HA -0.120 4.217 4.340 -0.004 0.000 0.214 252 L C 2.306 179.157 176.870 -0.031 0.000 1.115 252 L CA 0.889 55.674 54.840 -0.091 0.000 0.820 252 L CB -0.295 41.657 42.059 -0.178 0.000 0.944 252 L HN 0.106 nan 8.230 nan 0.000 0.452 253 K N -0.324 120.073 120.400 -0.005 0.000 2.099 253 K HA -0.073 4.244 4.320 -0.004 0.000 0.203 253 K C 0.133 176.751 176.600 0.029 0.000 1.047 253 K CA 0.967 57.261 56.287 0.011 0.000 0.963 253 K CB 0.526 33.036 32.500 0.018 0.000 0.759 253 K HN 0.017 nan 8.250 nan 0.000 0.451 254 D N 0.689 121.121 120.400 0.053 0.000 2.668 254 D HA 0.027 4.664 4.640 -0.004 0.000 0.247 254 D C 0.334 176.689 176.300 0.092 0.000 1.268 254 D CA -0.164 53.873 54.000 0.063 0.000 0.842 254 D CB 0.887 41.725 40.800 0.063 0.000 1.399 254 D HN 0.020 nan 8.370 nan 0.000 0.530 255 L N 3.980 125.249 121.223 0.076 0.000 2.046 255 L HA 0.097 4.435 4.340 -0.004 0.000 0.208 255 L C -1.043 175.874 176.870 0.077 0.000 1.077 255 L CA 2.020 56.906 54.840 0.077 0.000 0.747 255 L CB -0.887 41.168 42.059 -0.006 0.000 0.896 255 L HN 0.229 nan 8.230 nan 0.000 0.432 256 P HA -0.125 nan 4.420 nan 0.000 0.216 256 P C 1.600 178.949 177.300 0.083 0.000 1.153 256 P CA 1.855 64.996 63.100 0.067 0.000 0.858 256 P CB -0.347 31.387 31.700 0.056 0.000 0.789 257 G N -1.289 107.563 108.800 0.087 0.000 2.408 257 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.217 257 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.217 257 G C 1.602 176.574 174.900 0.120 0.000 1.150 257 G CA 0.746 45.903 45.100 0.094 0.000 0.776 257 G HN 0.252 nan 8.290 nan 0.000 0.542 258 C N 0.286 119.679 119.300 0.155 0.000 2.446 258 C HA 0.114 4.572 4.460 -0.004 0.000 0.277 258 C C 2.823 177.932 174.990 0.199 0.000 1.275 258 C CA 0.257 59.405 59.018 0.216 0.000 1.727 258 C CB -0.875 27.096 27.740 0.384 0.000 2.010 258 C HN 0.475 nan 8.230 nan 0.000 0.486 259 I N 1.369 122.029 120.570 0.150 0.000 2.264 259 I HA -0.244 3.924 4.170 -0.004 0.000 0.248 259 I C 2.701 178.894 176.117 0.126 0.000 1.111 259 I CA 1.641 63.015 61.300 0.123 0.000 1.382 259 I CB -0.497 37.555 38.000 0.087 0.000 1.060 259 I HN 0.309 nan 8.210 nan 0.000 0.418 260 A N 0.832 123.721 122.820 0.116 0.000 1.898 260 A HA -0.167 4.151 4.320 -0.004 0.000 0.216 260 A C 2.397 180.056 177.584 0.125 0.000 1.181 260 A CA 1.206 53.307 52.037 0.107 0.000 0.620 260 A CB -0.483 18.572 19.000 0.091 0.000 0.819 260 A HN 0.290 nan 8.150 nan 0.000 0.442 261 R N -0.474 120.106 120.500 0.134 0.000 2.091 261 R HA -0.085 4.253 4.340 -0.004 0.000 0.238 261 R C 1.959 178.371 176.300 0.186 0.000 1.136 261 R CA 1.707 57.893 56.100 0.143 0.000 0.959 261 R CB -0.543 29.833 30.300 0.125 0.000 0.856 261 R HN 0.571 nan 8.270 nan 0.000 0.437 262 I N 0.503 121.190 120.570 0.196 0.000 2.394 262 I HA -0.228 3.940 4.170 -0.004 0.000 0.251 262 I C 2.593 178.863 176.117 0.254 0.000 1.136 262 I CA 1.019 62.470 61.300 0.252 0.000 1.425 262 I CB -0.366 37.776 38.000 0.237 0.000 1.079 262 I HN 0.193 nan 8.210 nan 0.000 0.425 263 A N 0.771 123.699 122.820 0.180 0.000 1.873 263 A HA -0.212 4.105 4.320 -0.004 0.000 0.215 263 A C 1.993 179.656 177.584 0.130 0.000 1.186 263 A CA 1.888 54.007 52.037 0.136 0.000 0.616 263 A CB -0.565 18.496 19.000 0.102 0.000 0.823 263 A HN 0.326 nan 8.150 nan 0.000 0.442 264 D N -0.833 119.652 120.400 0.143 0.000 2.104 264 D HA -0.168 4.470 4.640 -0.004 0.000 0.194 264 D C 1.652 178.045 176.300 0.156 0.000 0.994 264 D CA 1.462 55.539 54.000 0.128 0.000 0.830 264 D CB -0.568 40.309 40.800 0.129 0.000 0.959 264 D HN 0.442 nan 8.370 nan 0.000 0.452 265 F N 1.362 121.351 119.950 0.066 0.000 2.161 265 F HA -0.121 4.404 4.527 -0.004 0.000 0.300 265 F C 1.951 177.788 175.800 0.061 0.000 1.089 265 F CA 1.087 59.128 58.000 0.067 0.000 1.282 265 F CB -0.211 38.842 39.000 0.087 0.000 1.010 265 F HN -0.111 nan 8.300 nan 0.000 0.485 266 L N -0.170 121.058 121.223 0.007 0.000 2.591 266 L HA 0.225 4.563 4.340 -0.004 0.000 0.228 266 L C 1.517 178.341 176.870 -0.077 0.000 1.133 266 L CA 0.499 55.283 54.840 -0.094 0.000 0.880 266 L CB -1.017 41.071 42.059 0.047 0.000 1.033 266 L HN 0.378 nan 8.230 nan 0.000 0.450 267 G N 0.788 109.559 108.800 -0.047 0.000 2.221 267 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.265 267 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.265 267 G C 0.007 174.901 174.900 -0.010 0.000 1.041 267 G CA 0.130 45.211 45.100 -0.032 0.000 0.807 267 G HN 0.229 nan 8.290 nan 0.000 0.502 268 K N -0.077 120.331 120.400 0.014 0.000 2.345 268 K HA 0.514 4.831 4.320 -0.004 0.000 0.255 268 K C -0.097 176.523 176.600 0.033 0.000 0.934 268 K CA -0.884 55.413 56.287 0.018 0.000 0.801 268 K CB 1.902 34.414 32.500 0.020 0.000 1.137 268 K HN 0.024 nan 8.250 nan 0.000 0.424 269 K N 2.899 123.315 120.400 0.027 0.000 2.159 269 K HA 0.536 4.853 4.320 -0.004 0.000 0.266 269 K C -0.076 176.546 176.600 0.037 0.000 0.975 269 K CA -0.598 55.709 56.287 0.033 0.000 0.865 269 K CB 1.155 33.671 32.500 0.027 0.000 1.087 269 K HN 0.501 nan 8.250 nan 0.000 0.446 270 L N 1.117 122.367 121.223 0.045 0.000 2.381 270 L HA 0.391 4.728 4.340 -0.004 0.000 0.268 270 L C 0.555 177.454 176.870 0.048 0.000 0.997 270 L CA -0.983 53.887 54.840 0.050 0.000 0.818 270 L CB 2.044 44.140 42.059 0.061 0.000 1.310 270 L HN 0.646 nan 8.230 nan 0.000 0.416 271 S N -0.440 115.289 115.700 0.047 0.000 2.632 271 S HA 0.140 4.608 4.470 -0.004 0.000 0.267 271 S C 0.805 175.434 174.600 0.047 0.000 1.276 271 S CA -0.408 57.817 58.200 0.042 0.000 0.998 271 S CB 1.539 64.762 63.200 0.038 0.000 0.953 271 S HN 0.812 nan 8.310 nan 0.000 0.547 272 E N 0.775 121.000 120.200 0.042 0.000 2.153 272 E HA -0.169 4.179 4.350 -0.004 0.000 0.194 272 E C 2.212 178.839 176.600 0.045 0.000 0.988 272 E CA 1.492 57.918 56.400 0.043 0.000 0.811 272 E CB -0.508 29.214 29.700 0.036 0.000 0.746 272 E HN 0.895 nan 8.360 nan 0.000 0.466 273 E N 0.883 121.108 120.200 0.041 0.000 2.072 273 E HA -0.222 4.126 4.350 -0.004 0.000 0.190 273 E C 1.786 178.419 176.600 0.055 0.000 0.982 273 E CA 1.367 57.791 56.400 0.039 0.000 0.803 273 E CB -0.715 29.003 29.700 0.030 0.000 0.755 273 E HN 0.469 nan 8.360 nan 0.000 0.453 274 Q N -0.461 119.379 119.800 0.067 0.000 2.124 274 Q HA -0.033 4.305 4.340 -0.004 0.000 0.202 274 Q C 2.478 178.546 176.000 0.113 0.000 0.977 274 Q CA 1.537 57.399 55.803 0.098 0.000 0.850 274 Q CB -0.273 28.519 28.738 0.090 0.000 0.901 274 Q HN 0.626 nan 8.270 nan 0.000 0.429 275 I N 0.499 121.122 120.570 0.088 0.000 2.252 275 I HA -0.283 3.884 4.170 -0.004 0.000 0.245 275 I C 2.916 179.087 176.117 0.089 0.000 1.102 275 I CA 1.472 62.825 61.300 0.088 0.000 1.385 275 I CB -0.703 37.340 38.000 0.073 0.000 1.064 275 I HN 0.296 nan 8.210 nan 0.000 0.414 276 Q N 1.044 120.887 119.800 0.073 0.000 2.226 276 Q HA -0.227 4.110 4.340 -0.004 0.000 0.204 276 Q C 2.250 178.295 176.000 0.076 0.000 0.975 276 Q CA 1.756 57.597 55.803 0.063 0.000 0.866 276 Q CB -0.951 27.814 28.738 0.044 0.000 0.915 276 Q HN 0.504 nan 8.270 nan 0.000 0.440 277 R N -0.736 119.819 120.500 0.091 0.000 2.119 277 R HA 0.121 4.458 4.340 -0.004 0.000 0.222 277 R C 2.244 178.677 176.300 0.221 0.000 1.088 277 R CA 0.841 56.997 56.100 0.094 0.000 0.984 277 R CB -0.176 30.156 30.300 0.053 0.000 0.884 277 R HN 0.539 nan 8.270 nan 0.000 0.447 278 L N -0.414 120.961 121.223 0.253 0.000 2.072 278 L HA -0.196 4.141 4.340 -0.004 0.000 0.205 278 L C 2.715 179.714 176.870 0.214 0.000 1.079 278 L CA 0.823 55.835 54.840 0.287 0.000 0.752 278 L CB -0.412 41.752 42.059 0.176 0.000 0.906 278 L HN 0.367 nan 8.230 nan 0.000 0.436 279 C N 1.012 120.389 119.300 0.128 0.000 2.432 279 C HA -0.183 4.274 4.460 -0.004 0.000 0.277 279 C C 2.816 177.854 174.990 0.080 0.000 1.249 279 C CA 1.534 60.595 59.018 0.071 0.000 1.725 279 C CB -0.821 26.951 27.740 0.052 0.000 2.028 279 C HN 0.663 nan 8.230 nan 0.000 0.477 280 E N -0.735 119.526 120.200 0.101 0.000 2.150 280 E HA -0.308 4.039 4.350 -0.004 0.000 0.193 280 E C 1.785 178.463 176.600 0.131 0.000 0.985 280 E CA 1.805 58.258 56.400 0.088 0.000 0.814 280 E CB -0.816 28.922 29.700 0.064 0.000 0.752 280 E HN 0.861 nan 8.360 nan 0.000 0.466 281 H N 1.085 120.226 119.070 0.118 0.000 2.457 281 H HA 0.053 4.606 4.556 -0.004 0.000 0.294 281 H C 1.556 176.997 175.328 0.188 0.000 1.064 281 H CA 1.106 57.271 56.048 0.196 0.000 1.330 281 H CB 0.088 30.081 29.762 0.386 0.000 1.395 281 H HN 0.123 nan 8.280 nan 0.000 0.541 282 L N 0.727 121.962 121.223 0.020 0.000 2.653 282 L HA 0.056 4.393 4.340 -0.004 0.000 0.231 282 L C 0.731 177.533 176.870 -0.114 0.000 1.153 282 L CA -0.192 54.530 54.840 -0.196 0.000 0.933 282 L CB -0.558 41.322 42.059 -0.298 0.000 1.175 282 L HN 0.325 nan 8.230 nan 0.000 0.473 283 N N 0.814 119.512 118.700 -0.002 0.000 2.412 283 N HA -0.173 4.564 4.740 -0.004 0.000 0.258 283 N C 0.997 176.568 175.510 0.103 0.000 1.236 283 N CA 0.166 53.247 53.050 0.051 0.000 0.882 283 N CB 0.752 39.269 38.487 0.050 0.000 1.066 283 N HN 0.035 nan 8.380 nan 0.000 0.465 284 F N 3.981 123.936 119.950 0.008 0.000 2.091 284 F HA -0.210 4.315 4.527 -0.004 0.000 0.299 284 F C 2.045 177.889 175.800 0.073 0.000 1.103 284 F CA 1.681 59.712 58.000 0.051 0.000 1.228 284 F CB 0.084 39.103 39.000 0.032 0.000 0.984 284 F HN 0.599 nan 8.300 nan 0.000 0.477 285 E N 0.363 120.571 120.200 0.012 0.000 2.072 285 E HA -0.233 4.115 4.350 -0.004 0.000 0.191 285 E C 2.253 178.776 176.600 -0.128 0.000 0.985 285 E CA 1.212 57.550 56.400 -0.103 0.000 0.801 285 E CB -0.510 29.198 29.700 0.013 0.000 0.750 285 E HN 0.472 nan 8.360 nan 0.000 0.452 286 K N -0.039 120.329 120.400 -0.052 0.000 2.002 286 K HA -0.150 4.167 4.320 -0.004 0.000 0.209 286 K C 2.178 178.730 176.600 -0.080 0.000 1.048 286 K CA 1.024 57.280 56.287 -0.052 0.000 0.930 286 K CB -0.310 32.181 32.500 -0.015 0.000 0.714 286 K HN -0.024 nan 8.250 nan 0.000 0.438 287 F N 2.234 122.042 119.950 -0.237 0.000 2.091 287 F HA -0.234 4.290 4.527 -0.004 0.000 0.299 287 F C 2.363 178.003 175.800 -0.266 0.000 1.103 287 F CA 1.981 59.830 58.000 -0.252 0.000 1.228 287 F CB -0.210 38.665 39.000 -0.208 0.000 0.984 287 F HN 0.040 nan 8.300 nan 0.000 0.477 288 K N -0.079 120.139 120.400 -0.303 0.000 2.103 288 K HA -0.190 4.127 4.320 -0.004 0.000 0.207 288 K C 1.125 177.557 176.600 -0.280 0.000 1.048 288 K CA 1.772 57.808 56.287 -0.417 0.000 0.930 288 K CB -0.232 31.845 32.500 -0.705 0.000 0.716 288 K HN 0.240 nan 8.250 nan 0.000 0.444 289 N N 1.336 119.898 118.700 -0.230 0.000 2.295 289 N HA -0.052 4.686 4.740 -0.004 0.000 0.221 289 N C -0.561 174.856 175.510 -0.156 0.000 1.129 289 N CA 0.050 53.001 53.050 -0.166 0.000 0.836 289 N CB 0.177 38.588 38.487 -0.128 0.000 1.040 289 N HN 0.159 nan 8.380 nan 0.000 0.494 290 N N 0.811 119.378 118.700 -0.221 0.000 2.521 290 N HA 0.098 4.835 4.740 -0.004 0.000 0.236 290 N C 1.239 176.626 175.510 -0.205 0.000 1.067 290 N CA -0.174 52.740 53.050 -0.226 0.000 0.939 290 N CB 0.789 39.062 38.487 -0.355 0.000 1.201 290 N HN 0.141 nan 8.380 nan 0.000 0.511 291 G N 2.463 111.187 108.800 -0.127 0.000 2.499 291 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.221 291 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.221 291 G C 1.246 176.123 174.900 -0.038 0.000 1.109 291 G CA 0.928 45.987 45.100 -0.068 0.000 0.749 291 G HN 0.644 nan 8.290 nan 0.000 0.568 292 A N -0.056 122.685 122.820 -0.133 0.000 2.119 292 A HA 0.273 4.591 4.320 -0.004 0.000 0.217 292 A C 2.275 179.797 177.584 -0.104 0.000 1.153 292 A CA 2.015 53.966 52.037 -0.143 0.000 0.692 292 A CB -0.102 18.766 19.000 -0.220 0.000 0.799 292 A HN 1.009 nan 8.150 nan 0.000 0.458 293 V N -3.333 116.461 119.914 -0.199 0.000 3.426 293 V HA 0.107 4.224 4.120 -0.004 0.000 0.279 293 V C 0.935 176.951 176.094 -0.130 0.000 1.544 293 V CA 0.669 62.835 62.300 -0.223 0.000 1.017 293 V CB -0.693 30.836 31.823 -0.489 0.000 0.821 293 V HN 0.491 nan 8.190 nan 0.000 0.432 294 N N 0.391 119.016 118.700 -0.126 0.000 2.461 294 N HA 0.042 4.779 4.740 -0.004 0.000 0.188 294 N C 1.048 176.581 175.510 0.038 0.000 1.134 294 N CA 0.566 53.625 53.050 0.014 0.000 0.878 294 N CB -0.201 38.258 38.487 -0.047 0.000 0.972 294 N HN 0.346 nan 8.380 nan 0.000 0.456 295 M N -1.185 118.349 119.600 -0.110 0.000 2.811 295 M HA -0.192 4.286 4.480 -0.004 0.000 0.183 295 M C 0.123 176.374 176.300 -0.083 0.000 0.618 295 M CA 0.687 55.881 55.300 -0.178 0.000 0.633 295 M CB -1.593 30.851 32.600 -0.260 0.000 2.305 295 M HN 0.297 nan 8.290 nan 0.000 0.472 296 E N 0.971 121.141 120.200 -0.050 0.000 2.418 296 E HA -0.093 4.255 4.350 -0.004 0.000 0.197 296 E C 1.345 177.902 176.600 -0.071 0.000 1.026 296 E CA 1.235 57.630 56.400 -0.008 0.000 0.862 296 E CB -0.083 29.628 29.700 0.019 0.000 0.799 296 E HN 0.716 nan 8.360 nan 0.000 0.518 297 D N -0.521 119.749 120.400 -0.217 0.000 2.310 297 D HA -0.189 4.448 4.640 -0.004 0.000 0.212 297 D C 1.118 177.235 176.300 -0.305 0.000 0.965 297 D CA 0.646 54.454 54.000 -0.321 0.000 0.879 297 D CB -0.407 40.006 40.800 -0.644 0.000 0.921 297 D HN 0.270 nan 8.370 nan 0.000 0.510 298 Y N 0.779 120.998 120.300 -0.135 0.000 2.517 298 Y HA 0.187 4.734 4.550 -0.004 0.000 0.281 298 Y C 2.549 178.422 175.900 -0.045 0.000 1.125 298 Y CA -0.361 57.679 58.100 -0.100 0.000 1.283 298 Y CB -0.309 38.085 38.460 -0.110 0.000 1.042 298 Y HN -0.115 nan 8.280 nan 0.000 0.547 299 R N 0.680 121.239 120.500 0.099 0.000 2.096 299 R HA -0.162 4.175 4.340 -0.004 0.000 0.235 299 R C 2.232 178.565 176.300 0.054 0.000 1.127 299 R CA 1.345 57.488 56.100 0.070 0.000 0.968 299 R CB -0.090 30.238 30.300 0.047 0.000 0.861 299 R HN 0.175 nan 8.270 nan 0.000 0.440 300 E N 0.961 121.183 120.200 0.036 0.000 2.204 300 E HA -0.189 4.159 4.350 -0.004 0.000 0.195 300 E C 1.725 178.346 176.600 0.035 0.000 0.990 300 E CA 1.111 57.525 56.400 0.024 0.000 0.821 300 E CB -0.043 29.661 29.700 0.006 0.000 0.750 300 E HN 0.487 nan 8.360 nan 0.000 0.477 301 I N -0.584 120.024 120.570 0.064 0.000 2.353 301 I HA -0.096 4.072 4.170 -0.004 0.000 0.248 301 I C 1.771 177.915 176.117 0.045 0.000 1.119 301 I CA 1.094 62.441 61.300 0.078 0.000 1.417 301 I CB -0.088 38.001 38.000 0.147 0.000 1.078 301 I HN 0.333 nan 8.210 nan 0.000 0.421 302 G N 1.284 110.116 108.800 0.054 0.000 2.168 302 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.197 302 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.197 302 G C 0.727 175.672 174.900 0.074 0.000 0.997 302 G CA 0.169 45.289 45.100 0.033 0.000 0.658 302 G HN 0.504 nan 8.290 nan 0.000 0.513 303 I N -1.304 119.338 120.570 0.120 0.000 3.875 303 I HA 0.579 4.746 4.170 -0.004 0.000 0.329 303 I C 0.398 176.654 176.117 0.232 0.000 1.295 303 I CA -0.364 61.050 61.300 0.190 0.000 1.129 303 I CB 0.127 38.208 38.000 0.135 0.000 1.008 303 I HN 0.017 nan 8.210 nan 0.000 0.413 304 L N 2.265 123.584 121.223 0.159 0.000 2.329 304 L HA 0.750 5.087 4.340 -0.004 0.000 0.279 304 L C 0.428 177.270 176.870 -0.048 0.000 1.014 304 L CA -0.857 53.984 54.840 0.002 0.000 0.814 304 L CB 1.743 43.794 42.059 -0.012 0.000 1.257 304 L HN 0.149 nan 8.230 nan 0.000 0.424 305 A N 2.021 124.604 122.820 -0.394 0.000 2.388 305 A HA 0.250 4.568 4.320 -0.004 0.000 0.257 305 A C -0.320 177.148 177.584 -0.194 0.000 1.095 305 A CA -0.569 51.227 52.037 -0.401 0.000 0.791 305 A CB 0.077 18.623 19.000 -0.756 0.000 1.029 305 A HN 0.694 nan 8.150 nan 0.000 0.489 306 D N 0.876 121.233 120.400 -0.073 0.000 2.443 306 D HA 0.361 4.999 4.640 -0.004 0.000 0.239 306 D C 1.295 177.532 176.300 -0.105 0.000 1.136 306 D CA 1.804 55.763 54.000 -0.068 0.000 0.879 306 D CB 0.659 41.457 40.800 -0.004 0.000 1.195 306 D HN 1.135 nan 8.370 nan 0.000 0.443 307 G N 1.103 109.831 108.800 -0.119 0.000 2.143 307 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.248 307 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.248 307 G C 0.058 174.872 174.900 -0.144 0.000 0.991 307 G CA 0.041 45.093 45.100 -0.079 0.000 0.689 307 G HN 0.485 nan 8.290 nan 0.000 0.522 308 E N -0.083 119.908 120.200 -0.349 0.000 2.314 308 E HA 0.580 4.927 4.350 -0.004 0.000 0.272 308 E C -0.799 175.459 176.600 -0.569 0.000 0.884 308 E CA -0.629 55.588 56.400 -0.304 0.000 0.753 308 E CB 1.686 31.252 29.700 -0.224 0.000 1.213 308 E HN 0.460 nan 8.360 nan 0.000 0.432 309 H N 1.296 120.371 119.070 0.009 0.000 2.895 309 H HA 0.209 4.762 4.556 -0.004 0.000 0.373 309 H C 0.361 175.762 175.328 0.120 0.000 1.174 309 H CA -0.550 55.534 56.048 0.061 0.000 1.144 309 H CB 1.504 31.291 29.762 0.041 0.000 1.793 309 H HN 0.473 nan 8.280 nan 0.000 0.551 310 F N 1.365 121.400 119.950 0.141 0.000 2.146 310 F HA 0.083 4.607 4.527 -0.004 0.000 0.298 310 F C 0.800 176.689 175.800 0.148 0.000 1.096 310 F CA 1.072 59.154 58.000 0.137 0.000 1.275 310 F CB 0.214 39.283 39.000 0.114 0.000 1.008 310 F HN 0.348 nan 8.300 nan 0.000 0.480 311 I N 1.304 121.959 120.570 0.141 0.000 2.307 311 I HA 0.195 4.362 4.170 -0.004 0.000 0.287 311 I C 0.953 177.172 176.117 0.170 0.000 1.054 311 I CA -0.187 61.164 61.300 0.086 0.000 1.218 311 I CB 1.330 39.346 38.000 0.027 0.000 1.398 311 I HN 0.073 nan 8.210 nan 0.000 0.475 312 R N 4.612 125.254 120.500 0.238 0.000 1.986 312 R HA 0.176 4.513 4.340 -0.004 0.000 0.208 312 R C 1.682 178.185 176.300 0.338 0.000 1.376 312 R CA 0.375 56.607 56.100 0.219 0.000 1.075 312 R CB 0.370 30.683 30.300 0.022 0.000 0.925 312 R HN 0.375 nan 8.270 nan 0.000 0.475 313 K N -1.496 118.969 120.400 0.107 0.000 2.312 313 K HA 0.182 4.499 4.320 -0.004 0.000 0.206 313 K C 0.620 176.707 176.600 -0.855 0.000 1.121 313 K CA 1.039 57.214 56.287 -0.187 0.000 0.923 313 K CB 0.912 33.329 32.500 -0.139 0.000 1.162 313 K HN 0.536 nan 8.250 nan 0.000 0.478 314 G N 2.715 111.180 108.800 -0.559 0.000 2.136 314 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.242 314 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.242 314 G C -0.033 174.728 174.900 -0.232 0.000 0.989 314 G CA 0.391 45.159 45.100 -0.554 0.000 0.682 314 G HN 0.115 nan 8.290 nan 0.000 0.522 315 K N -0.169 120.154 120.400 -0.128 0.000 2.211 315 K HA 0.889 5.206 4.320 -0.004 0.000 0.237 315 K C 0.129 176.794 176.600 0.108 0.000 1.002 315 K CA -0.089 56.175 56.287 -0.040 0.000 0.885 315 K CB 1.828 34.283 32.500 -0.075 0.000 1.136 315 K HN 0.816 nan 8.250 nan 0.000 0.448 316 A N -0.713 122.160 122.820 0.089 0.000 2.342 316 A HA 0.626 4.944 4.320 -0.004 0.000 0.323 316 A C 0.638 178.281 177.584 0.099 0.000 1.125 316 A CA 0.095 52.225 52.037 0.155 0.000 0.785 316 A CB 0.913 19.991 19.000 0.130 0.000 1.221 316 A HN 0.811 nan 8.150 nan 0.000 0.463 317 G N -0.018 108.882 108.800 0.167 0.000 2.175 317 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.244 317 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.244 317 G C 0.933 175.734 174.900 -0.166 0.000 0.982 317 G CA 0.401 45.541 45.100 0.066 0.000 0.641 317 G HN 1.080 nan 8.290 nan 0.000 0.527 318 C N 1.817 121.102 119.300 -0.026 0.000 2.472 318 C HA 0.066 4.523 4.460 -0.004 0.000 0.278 318 C C 2.641 177.639 174.990 0.014 0.000 1.447 318 C CA 0.903 59.902 59.018 -0.032 0.000 1.773 318 C CB -1.759 26.009 27.740 0.046 0.000 1.793 318 C HN 0.817 nan 8.230 nan 0.000 0.544 319 W N 1.733 123.014 121.300 -0.032 0.000 2.364 319 W HA -0.129 4.530 4.660 -0.002 0.000 0.281 319 W C 1.803 178.358 176.519 0.060 0.000 1.219 319 W CA 0.479 57.803 57.345 -0.036 0.000 1.220 319 W CB -1.215 28.030 29.460 -0.358 0.000 1.127 319 W HN 0.355 nan 8.180 nan 0.000 0.556 320 R N 0.778 120.699 120.500 -0.965 0.000 2.193 320 R HA -0.116 4.222 4.340 -0.004 0.000 0.229 320 R C 1.300 177.436 176.300 -0.273 0.000 1.110 320 R CA 1.566 57.138 56.100 -0.879 0.000 0.988 320 R CB -0.342 29.376 30.300 -0.969 0.000 0.871 320 R HN 0.157 nan 8.270 nan 0.000 0.458 321 D N -0.975 119.356 120.400 -0.115 0.000 2.349 321 D HA -0.052 4.586 4.640 -0.004 0.000 0.215 321 D C 0.639 176.822 176.300 -0.194 0.000 1.016 321 D CA 0.935 54.852 54.000 -0.139 0.000 0.870 321 D CB 0.280 40.973 40.800 -0.178 0.000 0.917 321 D HN 0.303 nan 8.370 nan 0.000 0.524 322 Y N -1.218 119.081 120.300 -0.002 0.000 2.430 322 Y HA 0.199 4.747 4.550 -0.004 0.000 0.254 322 Y C 0.205 176.147 175.900 0.070 0.000 1.088 322 Y CA -0.319 57.748 58.100 -0.054 0.000 1.267 322 Y CB 0.491 38.710 38.460 -0.402 0.000 1.204 322 Y HN -0.236 nan 8.280 nan 0.000 0.515 323 F N 2.101 122.127 119.950 0.126 0.000 2.415 323 F HA 0.315 4.840 4.527 -0.005 0.000 0.348 323 F C 0.323 176.131 175.800 0.013 0.000 1.119 323 F CA -2.129 55.917 58.000 0.077 0.000 1.069 323 F CB 0.516 39.607 39.000 0.152 0.000 1.124 323 F HN 0.004 nan 8.300 nan 0.000 0.472 324 D N 1.582 122.053 120.400 0.118 0.000 2.447 324 D HA 0.086 4.723 4.640 -0.004 0.000 0.265 324 D C 1.074 177.428 176.300 0.090 0.000 1.250 324 D CA -0.398 53.642 54.000 0.066 0.000 1.046 324 D CB 0.425 41.237 40.800 0.019 0.000 1.095 324 D HN 0.447 nan 8.370 nan 0.000 0.555 325 E N 0.258 120.492 120.200 0.056 0.000 2.049 325 E HA -0.331 4.017 4.350 -0.004 0.000 0.198 325 E C 1.616 178.261 176.600 0.075 0.000 1.007 325 E CA 1.593 58.029 56.400 0.061 0.000 0.809 325 E CB -0.753 28.970 29.700 0.037 0.000 0.749 325 E HN 0.825 nan 8.360 nan 0.000 0.450 326 E N 0.834 121.070 120.200 0.060 0.000 2.038 326 E HA -0.202 4.146 4.350 -0.004 0.000 0.195 326 E C 2.320 178.971 176.600 0.085 0.000 1.000 326 E CA 1.453 57.891 56.400 0.065 0.000 0.803 326 E CB -0.145 29.584 29.700 0.049 0.000 0.750 326 E HN 0.235 nan 8.360 nan 0.000 0.448 327 M N 0.302 119.940 119.600 0.063 0.000 2.108 327 M HA -0.165 4.312 4.480 -0.004 0.000 0.261 327 M C 2.442 178.829 176.300 0.145 0.000 1.066 327 M CA 2.066 57.381 55.300 0.026 0.000 1.107 327 M CB -0.319 32.177 32.600 -0.174 0.000 1.356 327 M HN 0.147 nan 8.290 nan 0.000 0.406 328 T N 0.428 115.111 114.554 0.215 0.000 2.684 328 T HA -0.139 4.208 4.350 -0.004 0.000 0.267 328 T C 1.884 176.659 174.700 0.125 0.000 1.036 328 T CA 1.121 63.348 62.100 0.211 0.000 1.148 328 T CB -0.136 68.882 68.868 0.250 0.000 0.863 328 T HN 0.235 nan 8.240 nan 0.000 0.436 329 K N 1.174 121.646 120.400 0.121 0.000 2.026 329 K HA -0.098 4.219 4.320 -0.004 0.000 0.208 329 K C 2.379 179.061 176.600 0.137 0.000 1.048 329 K CA 1.213 57.565 56.287 0.107 0.000 0.929 329 K CB -0.630 31.924 32.500 0.090 0.000 0.713 329 K HN 0.499 nan 8.250 nan 0.000 0.439 330 Q N 0.457 120.357 119.800 0.165 0.000 2.096 330 Q HA -0.149 4.188 4.340 -0.004 0.000 0.204 330 Q C 1.925 178.128 176.000 0.339 0.000 0.982 330 Q CA 1.761 57.701 55.803 0.228 0.000 0.850 330 Q CB -0.074 28.811 28.738 0.246 0.000 0.901 330 Q HN 0.293 nan 8.270 nan 0.000 0.422 331 A N 0.499 123.524 122.820 0.341 0.000 1.898 331 A HA -0.185 4.133 4.320 -0.004 0.000 0.216 331 A C 2.071 179.839 177.584 0.308 0.000 1.181 331 A CA 1.952 54.260 52.037 0.452 0.000 0.620 331 A CB -1.194 17.810 19.000 0.007 0.000 0.819 331 A HN 0.664 nan 8.150 nan 0.000 0.442 332 E N 0.372 120.653 120.200 0.135 0.000 2.077 332 E HA -0.235 4.112 4.350 -0.004 0.000 0.193 332 E C 2.053 178.717 176.600 0.107 0.000 0.989 332 E CA 1.849 58.292 56.400 0.073 0.000 0.800 332 E CB -0.659 29.069 29.700 0.047 0.000 0.746 332 E HN 0.759 nan 8.360 nan 0.000 0.452 333 K N -1.368 119.124 120.400 0.155 0.000 2.026 333 K HA -0.164 4.153 4.320 -0.004 0.000 0.208 333 K C 2.144 178.856 176.600 0.188 0.000 1.048 333 K CA 1.611 57.984 56.287 0.142 0.000 0.929 333 K CB -0.407 32.185 32.500 0.154 0.000 0.713 333 K HN 0.553 nan 8.250 nan 0.000 0.439 334 W N 1.711 123.066 121.300 0.091 0.000 2.335 334 W HA -0.161 4.497 4.660 -0.003 0.000 0.311 334 W C 1.529 178.061 176.519 0.021 0.000 1.213 334 W CA 1.534 58.940 57.345 0.100 0.000 1.274 334 W CB -0.308 29.290 29.460 0.230 0.000 1.148 334 W HN 0.043 nan 8.180 nan 0.000 0.498 335 I N 0.537 121.101 120.570 -0.010 0.000 2.252 335 I HA -0.294 3.873 4.170 -0.004 0.000 0.245 335 I C 2.368 178.292 176.117 -0.321 0.000 1.102 335 I CA 1.499 62.624 61.300 -0.293 0.000 1.385 335 I CB -0.620 37.333 38.000 -0.079 0.000 1.064 335 I HN -0.070 nan 8.210 nan 0.000 0.414 336 K N 0.641 120.951 120.400 -0.149 0.000 2.057 336 K HA -0.178 4.140 4.320 -0.004 0.000 0.207 336 K C 1.700 178.197 176.600 -0.171 0.000 1.049 336 K CA 1.512 57.722 56.287 -0.128 0.000 0.931 336 K CB -0.177 32.292 32.500 -0.052 0.000 0.714 336 K HN 0.259 nan 8.250 nan 0.000 0.440 337 D N 0.847 121.150 120.400 -0.162 0.000 2.097 337 D HA -0.127 4.510 4.640 -0.004 0.000 0.195 337 D C 1.436 177.568 176.300 -0.281 0.000 0.989 337 D CA 1.291 55.197 54.000 -0.158 0.000 0.827 337 D CB -0.412 40.344 40.800 -0.074 0.000 0.966 337 D HN 0.197 nan 8.370 nan 0.000 0.456 338 N N -0.294 118.088 118.700 -0.530 0.000 2.459 338 N HA 0.030 4.767 4.740 -0.004 0.000 0.181 338 N C 1.301 176.443 175.510 -0.613 0.000 1.046 338 N CA 0.241 52.842 53.050 -0.748 0.000 0.904 338 N CB 0.161 37.654 38.487 -1.655 0.000 0.964 338 N HN 0.146 nan 8.380 nan 0.000 0.444 339 L N -0.140 120.801 121.223 -0.470 0.000 2.607 339 L HA 0.157 4.494 4.340 -0.004 0.000 0.228 339 L C 0.522 177.288 176.870 -0.172 0.000 1.123 339 L CA -0.076 54.594 54.840 -0.283 0.000 0.890 339 L CB 0.005 41.939 42.059 -0.208 0.000 1.103 339 L HN 0.072 nan 8.230 nan 0.000 0.468 340 K N 1.399 121.699 120.400 -0.167 0.000 2.368 340 K HA -0.001 4.316 4.320 -0.004 0.000 0.282 340 K C -0.253 176.300 176.600 -0.079 0.000 1.035 340 K CA 0.010 56.235 56.287 -0.103 0.000 0.973 340 K CB 0.394 32.838 32.500 -0.092 0.000 0.957 340 K HN 0.044 nan 8.250 nan 0.000 0.474 341 D N 1.533 121.904 120.400 -0.049 0.000 2.835 341 D HA -0.160 4.477 4.640 -0.004 0.000 0.230 341 D C -0.797 175.493 176.300 -0.017 0.000 1.130 341 D CA 1.307 55.290 54.000 -0.028 0.000 0.738 341 D CB -1.067 39.716 40.800 -0.027 0.000 1.090 341 D HN 0.629 nan 8.370 nan 0.000 0.433 342 T N -0.622 113.923 114.554 -0.016 0.000 2.840 342 T HA 0.327 4.674 4.350 -0.004 0.000 0.317 342 T C -0.313 174.408 174.700 0.034 0.000 1.401 342 T CA -0.272 61.838 62.100 0.016 0.000 1.028 342 T CB 1.630 70.486 68.868 -0.020 0.000 1.317 342 T HN -0.064 nan 8.240 nan 0.000 0.495 343 D N 2.345 122.822 120.400 0.129 0.000 2.328 343 D HA 0.093 4.730 4.640 -0.004 0.000 0.221 343 D C 0.761 177.134 176.300 0.121 0.000 1.072 343 D CA -0.335 53.763 54.000 0.162 0.000 0.850 343 D CB -0.182 40.762 40.800 0.239 0.000 0.922 343 D HN 0.285 nan 8.370 nan 0.000 0.516 344 L N 1.664 122.801 121.223 -0.144 0.000 2.513 344 L HA 0.235 4.573 4.340 -0.004 0.000 0.272 344 L C -0.367 176.254 176.870 -0.416 0.000 1.187 344 L CA 0.483 54.876 54.840 -0.746 0.000 0.895 344 L CB 0.005 41.582 42.059 -0.803 0.000 1.147 344 L HN -0.097 nan 8.230 nan 0.000 0.483 345 R N 4.482 124.686 120.500 -0.494 0.000 2.584 345 R HA 0.299 4.636 4.340 -0.004 0.000 0.276 345 R C -1.631 174.393 176.300 -0.460 0.000 1.046 345 R CA -0.640 55.304 56.100 -0.261 0.000 0.906 345 R CB 1.402 31.623 30.300 -0.132 0.000 1.215 345 R HN 0.487 nan 8.270 nan 0.000 0.449 346 Y N 2.130 122.252 120.300 -0.297 0.000 2.326 346 Y HA 0.246 4.792 4.550 -0.006 0.000 0.337 346 Y C -1.177 174.476 175.900 -0.412 0.000 1.023 346 Y CA -1.872 55.945 58.100 -0.472 0.000 1.143 346 Y CB 0.898 39.251 38.460 -0.179 0.000 1.183 346 Y HN 0.409 nan 8.280 nan 0.000 0.485 347 P HA -0.259 nan 4.420 nan 0.000 0.218 347 P C 1.373 178.626 177.300 -0.079 0.000 1.154 347 P CA 2.549 65.505 63.100 -0.239 0.000 0.872 347 P CB 0.217 31.768 31.700 -0.247 0.000 0.790 348 N N -1.290 117.395 118.700 -0.026 0.000 2.300 348 N HA -0.015 4.723 4.740 -0.004 0.000 0.179 348 N C 1.087 176.617 175.510 0.033 0.000 1.016 348 N CA 0.790 53.856 53.050 0.026 0.000 0.876 348 N CB -0.829 37.701 38.487 0.070 0.000 0.979 348 N HN 0.130 nan 8.380 nan 0.000 0.432 349 M N 0.000 119.617 119.600 0.029 0.000 2.572 349 M HA 0.000 4.477 4.480 -0.004 0.000 0.227 349 M CA 0.000 55.313 55.300 0.023 0.000 0.988 349 M CB 0.000 32.608 32.600 0.014 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411