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 3hvd_1_B DATA FIRST_RESID 174 DATA SEQUENCE TVPDRDNDGI PDSLEVEGYT VDVKNKRTFL SPWISNIHEK KGLTKYKSSP DATA SEQUENCE EKWSTASDPY SDFEKVTGRI DKNVSPEARH PLVAAYPIVH VDMENIILSK DATA SEQUENCE NXXXXXXXXX XXXRTISKNT STSRTHTSEP GXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XSNSNSSTVA IDHSLXXXXX XTWAETMGLN TADTARLNAN IRYVNTGTAP DATA SEQUENCE IYNVLPTTSL VLGKNQTLAT IKAKENQLSQ ILAPNNYYPS KNLAPIALNA DATA SEQUENCE QDDFSSTPIT MNYNQFLELE KTKQLRLDTD QVYGNIATYN FENGRVRVDT DATA SEQUENCE GSNWSEVLPQ IQETTARIIF NGKDLNLVER RIAAVNPSDP LETTKPDMTL DATA SEQUENCE KEALKIAFGF NEPNGNLQYQ GKDITEFDFN FDQQTSQNIK NQLAELNATN DATA SEQUENCE IYTVLDKIKL NAKMNILIRD KRFHYDRNNI AVGADESVVK EAHREVINSS DATA SEQUENCE TEGLLLNIDK DIRKILSGYI VEIEDTEGLK EVINDRYDML NISSLRQDGK DATA SEQUENCE TFIDFKKYND KLPLYISNPN YKVNVYAVTK ENTIINPSEN GDTSTNGIKR DATA SEQUENCE ILIFSKKGYE I 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 174 T HA 0.000 nan 4.350 nan 0.000 0.228 174 T C 0.000 174.694 174.700 -0.010 0.000 1.109 174 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 174 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 175 V N 3.828 123.733 119.914 -0.014 0.000 2.465 175 V HA 0.530 4.650 4.120 0.000 0.000 0.279 175 V C -2.156 173.926 176.094 -0.021 0.000 1.045 175 V CA -1.509 60.782 62.300 -0.015 0.000 0.938 175 V CB 0.924 32.736 31.823 -0.018 0.000 0.986 175 V HN 0.289 nan 8.190 nan 0.000 0.467 176 P HA 0.294 nan 4.420 nan 0.000 0.270 176 P C -0.816 176.469 177.300 -0.025 0.000 1.242 176 P CA 0.091 63.182 63.100 -0.016 0.000 0.768 176 P CB 0.284 31.980 31.700 -0.007 0.000 0.820 177 D N 2.311 122.695 120.400 -0.027 0.000 2.517 177 D HA 0.141 4.781 4.640 0.000 0.000 0.263 177 D C 0.975 177.266 176.300 -0.015 0.000 1.233 177 D CA -0.388 53.591 54.000 -0.034 0.000 0.849 177 D CB 0.360 41.126 40.800 -0.057 0.000 1.261 177 D HN 0.006 nan 8.370 nan 0.000 0.516 178 R N 0.397 120.895 120.500 -0.003 0.000 2.080 178 R HA -0.123 4.217 4.340 0.000 0.000 0.236 178 R C 1.101 177.415 176.300 0.024 0.000 1.137 178 R CA 2.051 58.157 56.100 0.008 0.000 0.943 178 R CB 0.049 30.357 30.300 0.013 0.000 0.846 178 R HN 0.367 nan 8.270 nan 0.000 0.431 179 D N -1.172 119.253 120.400 0.043 0.000 2.347 179 D HA -0.121 4.519 4.640 0.000 0.000 0.215 179 D C 0.361 176.746 176.300 0.141 0.000 0.976 179 D CA 0.241 54.296 54.000 0.092 0.000 0.884 179 D CB -0.192 40.676 40.800 0.112 0.000 0.915 179 D HN 0.077 nan 8.370 nan 0.000 0.526 180 N N 0.506 119.254 118.700 0.080 0.000 2.829 180 N HA -0.164 4.576 4.740 0.000 0.000 0.250 180 N C -0.410 175.187 175.510 0.146 0.000 1.090 180 N CA 1.069 54.163 53.050 0.073 0.000 0.781 180 N CB -1.283 37.239 38.487 0.057 0.000 1.124 180 N HN 0.554 nan 8.380 nan 0.000 0.559 181 D N -1.385 119.075 120.400 0.099 0.000 1.658 181 D HA 0.210 4.850 4.640 0.000 0.000 0.319 181 D C 1.732 177.902 176.300 -0.216 0.000 1.076 181 D CA 1.400 55.358 54.000 -0.070 0.000 0.860 181 D CB -0.838 39.810 40.800 -0.252 0.000 1.368 181 D HN 0.155 nan 8.370 nan 0.000 0.468 182 G N -1.348 107.233 108.800 -0.365 0.000 2.801 182 G HA2 0.269 4.229 3.960 0.000 0.000 0.213 182 G HA3 0.269 4.229 3.960 0.000 0.000 0.213 182 G C 0.513 175.153 174.900 -0.434 0.000 1.052 182 G CA -0.275 44.360 45.100 -0.776 0.000 0.868 182 G HN 0.317 nan 8.290 nan 0.000 0.589 183 I N 2.164 122.603 120.570 -0.219 0.000 2.396 183 I HA 0.311 4.481 4.170 0.000 0.000 0.292 183 I C -2.396 173.621 176.117 -0.167 0.000 0.999 183 I CA -2.286 58.897 61.300 -0.195 0.000 1.310 183 I CB 1.977 39.782 38.000 -0.326 0.000 1.404 183 I HN -0.156 nan 8.210 nan 0.000 0.496 184 P HA 0.090 nan 4.420 nan 0.000 0.271 184 P C -0.260 176.996 177.300 -0.074 0.000 1.218 184 P CA -0.144 62.905 63.100 -0.085 0.000 0.780 184 P CB 0.681 32.348 31.700 -0.054 0.000 0.901 185 D N 0.979 121.356 120.400 -0.039 0.000 2.137 185 D HA -0.202 4.438 4.640 0.000 0.000 0.189 185 D C 1.932 178.234 176.300 0.003 0.000 0.998 185 D CA 2.373 56.364 54.000 -0.015 0.000 0.839 185 D CB -1.068 39.732 40.800 0.000 0.000 0.962 185 D HN 0.412 nan 8.370 nan 0.000 0.446 186 S N 0.726 116.434 115.700 0.012 0.000 2.380 186 S HA -0.202 4.268 4.470 0.000 0.000 0.229 186 S C 2.291 176.926 174.600 0.060 0.000 1.043 186 S CA 0.891 59.112 58.200 0.037 0.000 1.038 186 S CB -0.897 62.325 63.200 0.036 0.000 0.872 186 S HN 0.259 nan 8.310 nan 0.000 0.456 187 L N 1.508 122.750 121.223 0.031 0.000 1.990 187 L HA -0.196 4.144 4.340 0.000 0.000 0.213 187 L C 3.055 180.020 176.870 0.159 0.000 1.072 187 L CA 2.101 56.976 54.840 0.058 0.000 0.755 187 L CB -0.748 41.252 42.059 -0.099 0.000 0.889 187 L HN 0.465 nan 8.230 nan 0.000 0.432 188 E N -0.569 119.647 120.200 0.026 0.000 2.051 188 E HA -0.202 4.148 4.350 0.000 0.000 0.192 188 E C 2.188 178.922 176.600 0.223 0.000 0.991 188 E CA 1.468 57.983 56.400 0.192 0.000 0.799 188 E CB -0.132 29.604 29.700 0.059 0.000 0.748 188 E HN 0.314 nan 8.360 nan 0.000 0.449 189 V N 1.791 121.782 119.914 0.128 0.000 2.358 189 V HA -0.198 3.922 4.120 0.000 0.000 0.246 189 V C 2.155 178.314 176.094 0.107 0.000 1.047 189 V CA 1.621 63.982 62.300 0.101 0.000 1.035 189 V CB -0.383 31.481 31.823 0.069 0.000 0.658 189 V HN 0.188 nan 8.190 nan 0.000 0.452 190 E N 0.283 120.560 120.200 0.128 0.000 2.086 190 E HA 0.236 4.586 4.350 0.000 0.000 0.190 190 E C 1.199 177.880 176.600 0.135 0.000 0.975 190 E CA 1.103 57.577 56.400 0.123 0.000 0.813 190 E CB 0.126 29.904 29.700 0.130 0.000 0.768 190 E HN 0.616 nan 8.360 nan 0.000 0.457 191 G N 0.499 109.421 108.800 0.203 0.000 2.634 191 G HA2 0.159 4.119 3.960 0.000 0.000 0.568 191 G HA3 0.159 4.119 3.960 0.000 0.000 0.568 191 G C -1.100 173.997 174.900 0.330 0.000 1.495 191 G CA -0.433 44.759 45.100 0.153 0.000 0.903 191 G HN 0.161 nan 8.290 nan 0.000 0.646 192 Y N -1.675 118.716 120.300 0.152 0.000 2.900 192 Y HA 0.905 5.455 4.550 0.000 0.000 0.318 192 Y C -0.191 175.841 175.900 0.220 0.000 1.457 192 Y CA -0.722 57.498 58.100 0.200 0.000 1.082 192 Y CB 1.404 39.956 38.460 0.153 0.000 1.419 192 Y HN 1.319 nan 8.280 nan 0.000 0.459 193 T N 0.025 114.786 114.554 0.346 0.000 2.831 193 T HA 0.493 4.843 4.350 0.000 0.000 0.333 193 T C -2.376 172.475 174.700 0.252 0.000 1.684 193 T CA -0.615 61.626 62.100 0.235 0.000 1.049 193 T CB 1.222 70.134 68.868 0.072 0.000 1.518 193 T HN 0.793 nan 8.240 nan 0.000 0.491 194 V N 3.621 123.687 119.914 0.254 0.000 2.394 194 V HA 0.650 4.770 4.120 0.000 0.000 0.282 194 V C -0.486 175.673 176.094 0.107 0.000 1.031 194 V CA -0.391 62.003 62.300 0.157 0.000 0.881 194 V CB 1.569 33.443 31.823 0.085 0.000 0.982 194 V HN 0.873 nan 8.190 nan 0.000 0.451 195 D N 3.046 123.522 120.400 0.126 0.000 2.757 195 D HA 0.454 5.094 4.640 0.000 0.000 0.249 195 D C -0.667 175.742 176.300 0.182 0.000 1.168 195 D CA -0.290 53.799 54.000 0.149 0.000 0.870 195 D CB 2.270 43.184 40.800 0.190 0.000 1.411 195 D HN 0.482 nan 8.370 nan 0.000 0.525 196 V N 1.795 121.781 119.914 0.120 0.000 2.465 196 V HA 0.591 4.711 4.120 0.000 0.000 0.279 196 V C 0.461 176.660 176.094 0.175 0.000 1.045 196 V CA -0.102 62.255 62.300 0.095 0.000 0.938 196 V CB 1.475 33.311 31.823 0.022 0.000 0.986 196 V HN 0.494 nan 8.190 nan 0.000 0.467 197 K N 3.190 123.753 120.400 0.271 0.000 4.259 197 K HA 0.299 4.619 4.320 0.000 0.000 0.182 197 K C 0.291 176.992 176.600 0.169 0.000 1.151 197 K CA -0.234 56.211 56.287 0.264 0.000 1.809 197 K CB -0.043 32.703 32.500 0.410 0.000 2.506 197 K HN 0.638 nan 8.250 nan 0.000 0.516 198 N N 2.042 120.860 118.700 0.198 0.000 2.819 198 N HA 0.003 4.743 4.740 0.000 0.000 0.284 198 N C -0.950 174.598 175.510 0.064 0.000 1.196 198 N CA 0.456 53.573 53.050 0.111 0.000 1.114 198 N CB -0.167 38.385 38.487 0.109 0.000 1.437 198 N HN 0.245 nan 8.380 nan 0.000 0.518 199 K N 0.014 120.435 120.400 0.036 0.000 3.048 199 K HA -0.253 4.067 4.320 0.000 0.000 0.274 199 K C -0.838 175.733 176.600 -0.049 0.000 1.098 199 K CA 0.832 57.118 56.287 -0.002 0.000 0.807 199 K CB -1.107 31.393 32.500 0.000 0.000 1.217 199 K HN 0.626 nan 8.250 nan 0.000 0.477 200 R N -0.429 120.016 120.500 -0.092 0.000 2.628 200 R HA 0.377 4.717 4.340 0.000 0.000 0.288 200 R C -0.354 175.654 176.300 -0.486 0.000 0.980 200 R CA -0.319 55.612 56.100 -0.282 0.000 0.891 200 R CB 1.730 31.823 30.300 -0.345 0.000 1.188 200 R HN 0.210 nan 8.270 nan 0.000 0.450 201 T N -0.482 113.801 114.554 -0.453 0.000 2.897 201 T HA 0.521 4.871 4.350 0.000 0.000 0.294 201 T C -0.412 173.957 174.700 -0.551 0.000 1.004 201 T CA -0.215 61.678 62.100 -0.345 0.000 1.106 201 T CB 0.420 69.183 68.868 -0.175 0.000 0.949 201 T HN 0.255 nan 8.240 nan 0.000 0.520 202 F N 2.469 122.454 119.950 0.058 0.000 2.539 202 F HA 0.410 4.937 4.527 0.000 0.000 0.328 202 F C -0.263 175.590 175.800 0.089 0.000 1.148 202 F CA -1.526 56.519 58.000 0.076 0.000 0.940 202 F CB 1.857 40.901 39.000 0.075 0.000 1.194 202 F HN 0.476 nan 8.300 nan 0.000 0.438 203 L N 3.797 125.184 121.223 0.274 0.000 2.395 203 L HA 0.347 4.687 4.340 0.000 0.000 0.268 203 L C 0.270 177.271 176.870 0.219 0.000 1.223 203 L CA 0.329 55.307 54.840 0.230 0.000 1.093 203 L CB -0.673 41.520 42.059 0.224 0.000 1.349 203 L HN 0.508 nan 8.230 nan 0.000 0.427 204 S N 4.933 120.759 115.700 0.209 0.000 2.616 204 S HA 0.666 5.136 4.470 0.000 0.000 0.277 204 S C -2.423 172.303 174.600 0.209 0.000 1.234 204 S CA -1.266 57.047 58.200 0.188 0.000 1.028 204 S CB 0.867 64.194 63.200 0.212 0.000 0.988 204 S HN 0.430 nan 8.310 nan 0.000 0.522 205 P HA 0.088 nan 4.420 nan 0.000 0.274 205 P C -0.734 176.763 177.300 0.328 0.000 1.237 205 P CA -0.517 62.747 63.100 0.273 0.000 0.793 205 P CB 0.304 32.124 31.700 0.201 0.000 0.977 206 W N 4.049 125.445 121.300 0.160 0.000 2.308 206 W HA 0.241 4.901 4.660 0.000 0.000 0.324 206 W C -1.112 175.550 176.519 0.238 0.000 1.387 206 W CA 0.271 57.730 57.345 0.190 0.000 1.250 206 W CB 0.148 29.659 29.460 0.086 0.000 1.257 206 W HN 0.247 nan 8.180 nan 0.000 0.554 207 I N 6.257 126.619 120.570 -0.347 0.000 2.495 207 I HA -0.039 4.131 4.170 0.000 0.000 0.277 207 I C 1.213 176.914 176.117 -0.693 0.000 1.045 207 I CA -0.320 60.721 61.300 -0.432 0.000 1.135 207 I CB 1.533 39.276 38.000 -0.428 0.000 1.241 207 I HN 0.360 nan 8.210 nan 0.000 0.469 208 S N 3.596 119.030 115.700 -0.443 0.000 2.389 208 S HA -0.238 4.232 4.470 0.000 0.000 0.231 208 S C 1.796 176.258 174.600 -0.229 0.000 1.052 208 S CA 1.958 60.026 58.200 -0.220 0.000 1.053 208 S CB -0.269 62.960 63.200 0.047 0.000 0.886 208 S HN 0.689 nan 8.310 nan 0.000 0.456 209 N N 1.727 120.296 118.700 -0.219 0.000 2.007 209 N HA -0.101 4.639 4.740 0.000 0.000 0.197 209 N C 1.811 177.175 175.510 -0.242 0.000 1.050 209 N CA 1.720 54.659 53.050 -0.184 0.000 0.856 209 N CB -0.738 37.649 38.487 -0.166 0.000 1.050 209 N HN 0.462 nan 8.380 nan 0.000 0.423 210 I N 0.324 120.661 120.570 -0.387 0.000 2.185 210 I HA -0.159 4.011 4.170 0.000 0.000 0.235 210 I C 1.994 177.873 176.117 -0.396 0.000 1.069 210 I CA 1.145 62.194 61.300 -0.418 0.000 1.354 210 I CB -0.827 36.811 38.000 -0.602 0.000 1.093 210 I HN 0.125 nan 8.210 nan 0.000 0.411 211 H N 0.267 119.060 119.070 -0.462 0.000 2.456 211 H HA -0.137 4.419 4.556 0.000 0.000 0.296 211 H C 2.109 177.225 175.328 -0.354 0.000 1.079 211 H CA 1.121 56.844 56.048 -0.542 0.000 1.322 211 H CB 0.023 29.134 29.762 -1.086 0.000 1.388 211 H HN 0.403 nan 8.280 nan 0.000 0.538 212 E N 1.155 121.229 120.200 -0.209 0.000 2.072 212 E HA -0.139 4.211 4.350 0.000 0.000 0.191 212 E C 1.710 178.350 176.600 0.067 0.000 0.985 212 E CA 0.851 57.314 56.400 0.105 0.000 0.801 212 E CB 0.222 29.998 29.700 0.126 0.000 0.750 212 E HN 0.438 nan 8.360 nan 0.000 0.452 213 K N 0.383 120.778 120.400 -0.009 0.000 2.097 213 K HA -0.113 4.207 4.320 0.000 0.000 0.205 213 K C 1.954 178.564 176.600 0.016 0.000 1.050 213 K CA 1.198 57.484 56.287 -0.001 0.000 0.938 213 K CB 0.001 32.482 32.500 -0.032 0.000 0.718 213 K HN 0.006 nan 8.250 nan 0.000 0.442 214 K N -0.171 120.240 120.400 0.017 0.000 2.439 214 K HA -0.005 4.315 4.320 0.000 0.000 0.197 214 K C 0.954 177.591 176.600 0.061 0.000 1.041 214 K CA 0.689 56.998 56.287 0.038 0.000 0.970 214 K CB 0.107 32.637 32.500 0.050 0.000 0.773 214 K HN 0.357 nan 8.250 nan 0.000 0.479 215 G N 1.902 110.755 108.800 0.088 0.000 2.176 215 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 215 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 215 G C 0.108 175.071 174.900 0.105 0.000 1.024 215 G CA -0.068 45.090 45.100 0.097 0.000 0.755 215 G HN 0.128 nan 8.290 nan 0.000 0.507 216 L N -0.302 121.014 121.223 0.156 0.000 2.475 216 L HA 0.471 4.811 4.340 0.000 0.000 0.250 216 L C 1.054 177.979 176.870 0.091 0.000 1.224 216 L CA -0.136 54.779 54.840 0.126 0.000 0.821 216 L CB 0.136 42.288 42.059 0.155 0.000 1.141 216 L HN 0.141 nan 8.230 nan 0.000 0.494 217 T N 0.131 114.588 114.554 -0.162 0.000 2.837 217 T HA 0.186 4.536 4.350 0.000 0.000 0.285 217 T C -0.033 174.209 174.700 -0.763 0.000 0.984 217 T CA -0.601 61.222 62.100 -0.463 0.000 1.049 217 T CB 1.285 69.787 68.868 -0.610 0.000 0.947 217 T HN 0.386 nan 8.240 nan 0.000 0.472 218 K N 3.366 123.220 120.400 -0.910 0.000 2.219 218 K HA 0.225 4.546 4.320 0.000 0.000 0.280 218 K C -0.894 175.252 176.600 -0.756 0.000 1.104 218 K CA -0.354 55.291 56.287 -1.069 0.000 0.925 218 K CB -0.051 31.541 32.500 -1.513 0.000 1.261 218 K HN 0.448 nan 8.250 nan 0.000 0.445 219 Y N 2.617 122.540 120.300 -0.629 0.000 2.295 219 Y HA 0.329 4.879 4.550 0.000 0.000 0.331 219 Y C 0.220 175.688 175.900 -0.719 0.000 1.311 219 Y CA -0.318 57.292 58.100 -0.818 0.000 1.430 219 Y CB 0.862 38.612 38.460 -1.184 0.000 1.339 219 Y HN 0.422 nan 8.280 nan 0.000 0.552 220 K N 0.523 120.765 120.400 -0.263 0.000 2.578 220 K HA 0.416 4.736 4.320 0.000 0.000 0.263 220 K C -1.596 175.071 176.600 0.111 0.000 0.973 220 K CA -0.251 56.042 56.287 0.010 0.000 0.909 220 K CB 0.884 33.383 32.500 -0.002 0.000 1.326 220 K HN 0.822 nan 8.250 nan 0.000 0.440 221 S N 0.632 116.464 115.700 0.219 0.000 2.851 221 S HA 0.485 4.955 4.470 0.000 0.000 0.313 221 S C -0.806 173.864 174.600 0.117 0.000 1.163 221 S CA -0.882 57.408 58.200 0.151 0.000 0.850 221 S CB 1.499 64.790 63.200 0.151 0.000 1.245 221 S HN 0.385 nan 8.310 nan 0.000 0.558 222 S N 2.345 118.097 115.700 0.087 0.000 2.430 222 S HA 0.408 4.878 4.470 0.000 0.000 0.289 222 S C -1.829 172.804 174.600 0.056 0.000 1.143 222 S CA -1.916 56.325 58.200 0.069 0.000 1.067 222 S CB 0.613 63.852 63.200 0.065 0.000 0.964 222 S HN 0.529 nan 8.310 nan 0.000 0.485 223 P HA 0.026 nan 4.420 nan 0.000 0.239 223 P C 0.061 177.381 177.300 0.034 0.000 1.184 223 P CA 0.706 63.823 63.100 0.029 0.000 0.760 223 P CB 0.064 31.779 31.700 0.026 0.000 0.884 224 E N -0.581 119.647 120.200 0.047 0.000 2.714 224 E HA 0.174 4.524 4.350 0.000 0.000 0.219 224 E C -0.008 176.636 176.600 0.073 0.000 0.979 224 E CA -0.110 56.321 56.400 0.052 0.000 1.092 224 E CB 0.590 30.314 29.700 0.041 0.000 1.049 224 E HN 0.246 nan 8.360 nan 0.000 0.487 225 K N 0.364 120.816 120.400 0.087 0.000 2.579 225 K HA 0.112 4.432 4.320 0.000 0.000 0.250 225 K C -0.562 176.135 176.600 0.163 0.000 0.952 225 K CA -0.556 55.805 56.287 0.123 0.000 0.857 225 K CB 1.402 33.963 32.500 0.101 0.000 1.123 225 K HN 0.026 nan 8.250 nan 0.000 0.433 226 W N 2.997 124.307 121.300 0.017 0.000 2.325 226 W HA -0.163 4.497 4.660 0.000 0.000 0.299 226 W C 0.615 177.164 176.519 0.050 0.000 1.215 226 W CA 1.460 58.819 57.345 0.022 0.000 1.244 226 W CB 0.421 29.885 29.460 0.006 0.000 1.140 226 W HN 0.381 nan 8.180 nan 0.000 0.523 227 S N -0.667 115.172 115.700 0.232 0.000 2.745 227 S HA 0.243 4.713 4.470 0.000 0.000 0.283 227 S C 0.682 175.349 174.600 0.111 0.000 1.170 227 S CA -0.129 58.129 58.200 0.097 0.000 1.119 227 S CB 0.923 64.236 63.200 0.189 0.000 1.035 227 S HN 0.047 nan 8.310 nan 0.000 0.483 228 T N 3.699 118.297 114.554 0.073 0.000 2.721 228 T HA -0.147 4.203 4.350 0.000 0.000 0.268 228 T C 1.797 176.551 174.700 0.090 0.000 1.038 228 T CA 1.869 64.018 62.100 0.082 0.000 1.145 228 T CB -0.225 68.689 68.868 0.078 0.000 0.858 228 T HN 0.769 nan 8.240 nan 0.000 0.459 229 A N 0.172 123.053 122.820 0.102 0.000 2.251 229 A HA 0.431 4.751 4.320 0.000 0.000 0.209 229 A C 1.445 179.094 177.584 0.108 0.000 1.187 229 A CA 0.686 52.787 52.037 0.108 0.000 0.823 229 A CB -0.199 18.882 19.000 0.135 0.000 0.846 229 A HN 0.291 nan 8.150 nan 0.000 0.486 230 S N -0.093 115.677 115.700 0.117 0.000 3.490 230 S HA -0.161 4.309 4.470 0.000 0.000 0.301 230 S C -0.117 174.560 174.600 0.129 0.000 1.233 230 S CA 1.046 59.314 58.200 0.113 0.000 0.914 230 S CB -1.821 61.424 63.200 0.076 0.000 1.047 230 S HN 1.027 nan 8.310 nan 0.000 0.602 231 D N 0.205 120.702 120.400 0.162 0.000 2.487 231 D HA 0.562 5.202 4.640 0.000 0.000 0.262 231 D C -1.852 174.491 176.300 0.072 0.000 1.130 231 D CA -1.975 52.122 54.000 0.161 0.000 1.038 231 D CB 0.260 41.234 40.800 0.291 0.000 1.142 231 D HN 0.079 nan 8.370 nan 0.000 0.575 232 P HA 0.039 nan 4.420 nan 0.000 0.256 232 P C -0.932 176.180 177.300 -0.314 0.000 1.335 232 P CA 0.211 63.106 63.100 -0.342 0.000 0.808 232 P CB -0.438 30.782 31.700 -0.799 0.000 1.305 233 Y N 0.050 120.464 120.300 0.191 0.000 2.338 233 Y HA 0.262 4.813 4.550 0.000 0.000 0.333 233 Y C 1.133 176.847 175.900 -0.311 0.000 0.968 233 Y CA -1.209 56.899 58.100 0.014 0.000 1.123 233 Y CB 1.437 39.904 38.460 0.011 0.000 1.165 233 Y HN -0.153 nan 8.280 nan 0.000 0.452 234 S N 0.772 116.023 115.700 -0.748 0.000 2.572 234 S HA -0.006 4.464 4.470 0.000 0.000 0.279 234 S C 0.653 174.994 174.600 -0.431 0.000 1.341 234 S CA -0.572 56.922 58.200 -1.177 0.000 1.043 234 S CB 0.784 62.986 63.200 -1.663 0.000 0.887 234 S HN 0.694 nan 8.310 nan 0.000 0.516 235 D N 0.836 121.040 120.400 -0.326 0.000 2.271 235 D HA -0.101 4.539 4.640 0.000 0.000 0.207 235 D C 1.068 177.301 176.300 -0.111 0.000 0.983 235 D CA 1.067 54.977 54.000 -0.150 0.000 0.878 235 D CB -0.276 40.483 40.800 -0.068 0.000 0.920 235 D HN 0.667 nan 8.370 nan 0.000 0.479 236 F N 1.504 121.299 119.950 -0.260 0.000 2.123 236 F HA -0.003 4.524 4.527 0.000 0.000 0.289 236 F C 2.207 177.924 175.800 -0.138 0.000 1.099 236 F CA 0.954 58.855 58.000 -0.166 0.000 1.234 236 F CB -0.110 38.820 39.000 -0.117 0.000 1.034 236 F HN -0.207 nan 8.300 nan 0.000 0.479 237 E N 0.621 120.765 120.200 -0.094 0.000 2.065 237 E HA -0.286 4.065 4.350 0.000 0.000 0.201 237 E C 2.118 178.518 176.600 -0.334 0.000 1.016 237 E CA 1.924 58.202 56.400 -0.204 0.000 0.818 237 E CB -0.192 29.506 29.700 -0.003 0.000 0.749 237 E HN 0.412 nan 8.360 nan 0.000 0.453 238 K N 0.196 120.439 120.400 -0.262 0.000 1.969 238 K HA -0.207 4.113 4.320 0.000 0.000 0.223 238 K C 2.389 178.775 176.600 -0.356 0.000 1.048 238 K CA 2.039 58.158 56.287 -0.281 0.000 0.983 238 K CB -0.780 31.588 32.500 -0.219 0.000 0.738 238 K HN 0.165 nan 8.250 nan 0.000 0.446 239 V N -1.061 118.590 119.914 -0.439 0.000 2.453 239 V HA -0.237 3.883 4.120 0.000 0.000 0.252 239 V C 2.124 177.994 176.094 -0.373 0.000 1.068 239 V CA 2.497 64.477 62.300 -0.533 0.000 1.070 239 V CB -1.003 30.405 31.823 -0.692 0.000 0.664 239 V HN 0.408 nan 8.190 nan 0.000 0.461 240 T N -0.769 113.492 114.554 -0.488 0.000 3.043 240 T HA 0.322 4.672 4.350 0.000 0.000 0.263 240 T C 1.523 175.975 174.700 -0.413 0.000 1.094 240 T CA 1.641 63.427 62.100 -0.524 0.000 1.127 240 T CB -0.368 67.900 68.868 -1.002 0.000 0.905 240 T HN 1.407 nan 8.240 nan 0.000 0.490 241 G N 1.420 109.975 108.800 -0.410 0.000 2.175 241 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 241 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 241 G C 0.399 174.997 174.900 -0.502 0.000 0.982 241 G CA -0.032 44.850 45.100 -0.362 0.000 0.641 241 G HN 0.523 nan 8.290 nan 0.000 0.527 242 R N 0.374 120.469 120.500 -0.674 0.000 4.154 242 R HA 0.621 4.961 4.340 0.000 0.000 0.186 242 R C 0.178 175.783 176.300 -1.158 0.000 1.750 242 R CA 0.408 55.788 56.100 -1.200 0.000 1.431 242 R CB -0.196 29.446 30.300 -1.097 0.000 1.383 242 R HN 0.535 nan 8.270 nan 0.000 0.788 243 I N -0.793 119.293 120.570 -0.806 0.000 3.066 243 I HA 0.103 4.273 4.170 0.000 0.000 0.307 243 I C -1.263 174.732 176.117 -0.203 0.000 1.366 243 I CA -1.044 60.033 61.300 -0.371 0.000 0.972 243 I CB 2.441 40.228 38.000 -0.354 0.000 1.307 243 I HN 0.142 nan 8.210 nan 0.000 0.470 244 D N 4.269 124.629 120.400 -0.067 0.000 2.451 244 D HA 0.003 4.643 4.640 0.000 0.000 0.254 244 D C 0.690 176.949 176.300 -0.068 0.000 1.204 244 D CA 0.314 54.321 54.000 0.011 0.000 0.896 244 D CB 0.988 41.864 40.800 0.126 0.000 1.136 244 D HN 0.275 nan 8.370 nan 0.000 0.499 245 K N 3.215 123.594 120.400 -0.034 0.000 2.442 245 K HA -0.068 4.252 4.320 0.000 0.000 0.198 245 K C 0.921 177.490 176.600 -0.051 0.000 1.044 245 K CA 0.377 56.628 56.287 -0.059 0.000 0.948 245 K CB 0.005 32.485 32.500 -0.034 0.000 0.762 245 K HN 0.498 nan 8.250 nan 0.000 0.472 246 N N 0.504 119.192 118.700 -0.020 0.000 2.424 246 N HA -0.041 4.699 4.740 0.000 0.000 0.178 246 N C 0.102 175.583 175.510 -0.048 0.000 1.060 246 N CA 0.104 53.141 53.050 -0.022 0.000 0.901 246 N CB 0.349 38.841 38.487 0.009 0.000 0.979 246 N HN -0.109 nan 8.380 nan 0.000 0.451 247 V N 2.334 122.194 119.914 -0.089 0.000 2.557 247 V HA -0.064 4.056 4.120 0.000 0.000 0.301 247 V C 0.823 176.849 176.094 -0.114 0.000 1.026 247 V CA 0.119 62.337 62.300 -0.137 0.000 1.137 247 V CB 0.480 32.096 31.823 -0.345 0.000 0.917 247 V HN 0.118 nan 8.190 nan 0.000 0.484 248 S N 7.444 123.091 115.700 -0.089 0.000 2.560 248 S HA 0.085 4.555 4.470 0.000 0.000 0.284 248 S C -1.150 173.407 174.600 -0.071 0.000 1.327 248 S CA -0.643 57.510 58.200 -0.077 0.000 1.055 248 S CB 0.925 64.077 63.200 -0.081 0.000 0.868 248 S HN 0.667 nan 8.310 nan 0.000 0.506 249 P HA -0.242 nan 4.420 nan 0.000 0.216 249 P C 1.667 178.954 177.300 -0.022 0.000 1.167 249 P CA 1.323 64.399 63.100 -0.040 0.000 0.914 249 P CB -0.052 31.632 31.700 -0.028 0.000 0.793 250 E N -0.115 120.069 120.200 -0.028 0.000 2.331 250 E HA -0.159 4.191 4.350 0.000 0.000 0.199 250 E C 1.403 177.999 176.600 -0.006 0.000 1.008 250 E CA 1.696 58.082 56.400 -0.024 0.000 0.843 250 E CB -0.970 28.685 29.700 -0.075 0.000 0.761 250 E HN 0.213 nan 8.360 nan 0.000 0.507 251 A N 1.065 123.874 122.820 -0.019 0.000 2.345 251 A HA 0.144 4.464 4.320 0.000 0.000 0.225 251 A C 1.638 179.213 177.584 -0.014 0.000 1.243 251 A CA -0.335 51.704 52.037 0.003 0.000 0.875 251 A CB 0.011 19.010 19.000 -0.000 0.000 0.929 251 A HN -0.049 nan 8.150 nan 0.000 0.502 252 R N 0.018 120.501 120.500 -0.028 0.000 2.275 252 R HA 0.017 4.357 4.340 0.000 0.000 0.199 252 R C 0.226 176.467 176.300 -0.098 0.000 0.989 252 R CA 0.238 56.284 56.100 -0.091 0.000 1.016 252 R CB -0.597 29.648 30.300 -0.091 0.000 0.918 252 R HN 0.638 nan 8.270 nan 0.000 0.473 253 H N 2.319 121.351 119.070 -0.064 0.000 2.690 253 H HA 0.122 4.678 4.556 0.000 0.000 0.314 253 H C -1.780 173.514 175.328 -0.057 0.000 1.069 253 H CA -2.114 53.920 56.048 -0.024 0.000 1.436 253 H CB 1.834 31.655 29.762 0.097 0.000 1.462 253 H HN -0.207 nan 8.280 nan 0.000 0.511 254 P HA -0.052 nan 4.420 nan 0.000 0.228 254 P C 1.199 178.594 177.300 0.159 0.000 1.151 254 P CA 0.833 63.933 63.100 0.001 0.000 0.770 254 P CB 0.257 31.907 31.700 -0.083 0.000 0.786 255 L N -2.365 119.097 121.223 0.397 0.000 2.554 255 L HA 0.103 4.443 4.340 0.000 0.000 0.225 255 L C 0.476 177.421 176.870 0.125 0.000 1.104 255 L CA 0.045 55.032 54.840 0.246 0.000 0.866 255 L CB 0.155 42.365 42.059 0.252 0.000 1.047 255 L HN -0.253 nan 8.230 nan 0.000 0.468 256 V N 1.133 121.128 119.914 0.135 0.000 2.383 256 V HA 0.436 4.556 4.120 0.000 0.000 0.275 256 V C 0.600 176.762 176.094 0.115 0.000 1.036 256 V CA -0.769 61.563 62.300 0.054 0.000 0.889 256 V CB 1.241 33.062 31.823 -0.004 0.000 0.985 256 V HN 0.189 nan 8.190 nan 0.000 0.459 257 A N 4.372 127.283 122.820 0.151 0.000 2.440 257 A HA 0.694 5.014 4.320 0.000 0.000 0.251 257 A C 0.520 178.305 177.584 0.336 0.000 1.089 257 A CA 0.099 52.292 52.037 0.260 0.000 0.779 257 A CB 0.458 19.622 19.000 0.274 0.000 1.022 257 A HN 1.328 nan 8.150 nan 0.000 0.492 258 A N 2.812 125.876 122.820 0.406 0.000 2.412 258 A HA 0.650 4.970 4.320 0.000 0.000 0.334 258 A C -0.528 177.426 177.584 0.616 0.000 1.419 258 A CA -0.465 51.822 52.037 0.417 0.000 0.930 258 A CB -0.439 18.829 19.000 0.447 0.000 1.149 258 A HN 1.451 nan 8.150 nan 0.000 0.515 259 Y N 0.346 120.735 120.300 0.149 0.000 2.597 259 Y HA 0.839 5.389 4.550 0.000 0.000 0.340 259 Y C -3.404 172.295 175.900 -0.335 0.000 1.097 259 Y CA -3.061 54.960 58.100 -0.132 0.000 1.037 259 Y CB 1.256 39.708 38.460 -0.014 0.000 1.305 259 Y HN 0.289 nan 8.280 nan 0.000 0.463 260 P HA 0.458 nan 4.420 nan 0.000 0.284 260 P C -0.886 176.102 177.300 -0.520 0.000 1.258 260 P CA -0.277 62.374 63.100 -0.747 0.000 0.824 260 P CB 1.513 32.501 31.700 -1.188 0.000 1.038 261 I N 1.800 122.130 120.570 -0.400 0.000 2.563 261 I HA 0.213 4.383 4.170 0.000 0.000 0.276 261 I C -0.830 175.256 176.117 -0.053 0.000 1.074 261 I CA -0.713 60.510 61.300 -0.129 0.000 1.124 261 I CB 1.408 39.344 38.000 -0.105 0.000 1.225 261 I HN -0.079 nan 8.210 nan 0.000 0.482 262 V N 5.627 125.555 119.914 0.023 0.000 2.370 262 V HA 0.376 4.496 4.120 0.000 0.000 0.279 262 V C -0.292 175.935 176.094 0.221 0.000 1.029 262 V CA -0.389 61.949 62.300 0.063 0.000 0.870 262 V CB 1.208 33.070 31.823 0.065 0.000 0.984 262 V HN 0.762 nan 8.190 nan 0.000 0.451 263 H N 2.394 121.529 119.070 0.109 0.000 2.834 263 H HA 0.838 5.394 4.556 0.000 0.000 0.369 263 H C -1.179 174.216 175.328 0.111 0.000 1.174 263 H CA -1.205 54.912 56.048 0.115 0.000 1.165 263 H CB 1.712 31.514 29.762 0.066 0.000 1.820 263 H HN 0.272 nan 8.280 nan 0.000 0.558 264 V N 1.358 121.335 119.914 0.105 0.000 2.439 264 V HA 0.169 4.289 4.120 0.000 0.000 0.282 264 V C -0.389 175.713 176.094 0.012 0.000 1.039 264 V CA -0.385 61.878 62.300 -0.062 0.000 0.913 264 V CB 1.134 32.894 31.823 -0.106 0.000 0.983 264 V HN 0.904 nan 8.190 nan 0.000 0.460 265 D N 4.606 124.973 120.400 -0.055 0.000 2.349 265 D HA 0.378 5.018 4.640 0.000 0.000 0.232 265 D C -0.371 175.920 176.300 -0.014 0.000 1.071 265 D CA -0.364 53.663 54.000 0.045 0.000 0.832 265 D CB 1.286 42.169 40.800 0.140 0.000 1.086 265 D HN 0.502 nan 8.370 nan 0.000 0.504 266 M N 3.840 123.440 119.600 0.000 0.000 2.157 266 M HA 0.265 4.745 4.480 0.000 0.000 0.354 266 M C 0.260 176.552 176.300 -0.014 0.000 1.170 266 M CA -0.155 55.130 55.300 -0.024 0.000 1.060 266 M CB 1.147 33.737 32.600 -0.016 0.000 1.615 266 M HN 0.444 nan 8.290 nan 0.000 0.460 267 E N 2.472 122.652 120.200 -0.034 0.000 2.140 267 E HA 0.007 4.357 4.350 0.000 0.000 0.191 267 E C -0.664 175.920 176.600 -0.026 0.000 0.973 267 E CA 0.588 56.967 56.400 -0.034 0.000 0.829 267 E CB 0.406 30.071 29.700 -0.058 0.000 0.781 267 E HN 0.809 nan 8.360 nan 0.000 0.466 268 N N -0.397 118.284 118.700 -0.032 0.000 2.859 268 N HA 0.305 5.045 4.740 0.000 0.000 0.250 268 N C -1.435 174.051 175.510 -0.041 0.000 1.341 268 N CA -0.574 52.457 53.050 -0.032 0.000 0.881 268 N CB 0.808 39.273 38.487 -0.036 0.000 1.516 268 N HN -0.147 nan 8.380 nan 0.000 0.503 269 I N 0.029 120.568 120.570 -0.052 0.000 2.646 269 I HA 0.535 4.705 4.170 0.000 0.000 0.299 269 I C -0.502 175.562 176.117 -0.089 0.000 1.036 269 I CA -1.041 60.220 61.300 -0.065 0.000 1.074 269 I CB 1.998 39.956 38.000 -0.070 0.000 1.258 269 I HN 0.408 nan 8.210 nan 0.000 0.430 270 I N 5.689 126.215 120.570 -0.074 0.000 2.411 270 I HA 0.388 4.558 4.170 0.000 0.000 0.284 270 I C -0.702 175.378 176.117 -0.062 0.000 1.012 270 I CA -0.345 60.910 61.300 -0.075 0.000 1.119 270 I CB 1.606 39.577 38.000 -0.050 0.000 1.261 270 I HN 0.305 nan 8.210 nan 0.000 0.448 271 L N 6.059 127.230 121.223 -0.086 0.000 2.331 271 L HA 0.697 5.037 4.340 0.000 0.000 0.275 271 L C -0.173 176.699 176.870 0.004 0.000 1.022 271 L CA -0.232 54.594 54.840 -0.022 0.000 0.812 271 L CB 1.995 44.040 42.059 -0.023 0.000 1.257 271 L HN 0.699 nan 8.230 nan 0.000 0.435 272 S N 0.204 115.931 115.700 0.045 0.000 2.611 272 S HA 0.376 4.846 4.470 0.000 0.000 0.270 272 S C -1.395 173.220 174.600 0.025 0.000 1.131 272 S CA -1.289 56.925 58.200 0.023 0.000 0.826 272 S CB 1.515 64.718 63.200 0.005 0.000 1.095 272 S HN 0.587 nan 8.310 nan 0.000 0.461 273 K N 1.043 121.442 120.400 -0.003 0.000 2.118 273 K HA 0.451 4.771 4.320 0.000 0.000 0.267 273 K C -0.218 176.379 176.600 -0.005 0.000 0.991 273 K CA -0.717 55.561 56.287 -0.015 0.000 0.916 273 K CB 0.638 33.109 32.500 -0.047 0.000 1.041 273 K HN 0.634 nan 8.250 nan 0.000 0.455 288 T N -2.317 112.230 114.554 -0.012 0.000 2.916 288 T HA 0.757 5.107 4.350 0.000 0.000 0.292 288 T C -0.069 174.604 174.700 -0.045 0.000 1.064 288 T CA -0.658 61.428 62.100 -0.023 0.000 1.011 288 T CB 2.472 71.325 68.868 -0.024 0.000 1.152 288 T HN 0.065 nan 8.240 nan 0.000 0.510 289 I N 0.577 121.096 120.570 -0.085 0.000 2.846 289 I HA 0.736 4.906 4.170 0.000 0.000 0.307 289 I C -1.022 174.990 176.117 -0.175 0.000 1.053 289 I CA -0.694 60.513 61.300 -0.156 0.000 1.050 289 I CB 2.167 39.988 38.000 -0.298 0.000 1.239 289 I HN 0.872 nan 8.210 nan 0.000 0.439 290 S N 5.618 121.214 115.700 -0.174 0.000 2.592 290 S HA 0.546 5.016 4.470 0.000 0.000 0.275 290 S C -1.543 172.984 174.600 -0.121 0.000 1.169 290 S CA -0.743 57.372 58.200 -0.141 0.000 0.958 290 S CB 1.020 64.169 63.200 -0.084 0.000 1.095 290 S HN 0.536 nan 8.310 nan 0.000 0.471 291 K N 2.482 122.811 120.400 -0.118 0.000 2.443 291 K HA 0.511 4.831 4.320 0.000 0.000 0.251 291 K C -0.888 175.696 176.600 -0.028 0.000 0.972 291 K CA -0.987 55.268 56.287 -0.054 0.000 0.833 291 K CB 1.159 33.644 32.500 -0.025 0.000 1.317 291 K HN 0.621 nan 8.250 nan 0.000 0.441 292 N N 1.013 119.713 118.700 -0.000 0.000 2.503 292 N HA 0.268 5.008 4.740 0.000 0.000 0.267 292 N C -0.587 174.938 175.510 0.025 0.000 1.214 292 N CA 0.151 53.203 53.050 0.004 0.000 0.959 292 N CB 0.888 39.379 38.487 0.007 0.000 1.142 292 N HN 0.550 nan 8.380 nan 0.000 0.455 293 T N -2.790 111.775 114.554 0.019 0.000 2.921 293 T HA 0.508 4.858 4.350 0.000 0.000 0.297 293 T C -0.425 174.295 174.700 0.032 0.000 1.013 293 T CA -1.039 61.081 62.100 0.034 0.000 0.990 293 T CB 0.787 69.670 68.868 0.026 0.000 1.023 293 T HN 0.314 nan 8.240 nan 0.000 0.447 294 S N 2.371 118.098 115.700 0.044 0.000 2.429 294 S HA 0.581 5.051 4.470 0.000 0.000 0.302 294 S C -0.119 174.510 174.600 0.048 0.000 1.115 294 S CA -0.579 57.648 58.200 0.044 0.000 1.095 294 S CB 0.565 63.791 63.200 0.044 0.000 0.987 294 S HN 0.790 nan 8.310 nan 0.000 0.474 295 T N 3.402 117.992 114.554 0.060 0.000 2.867 295 T HA 0.693 5.043 4.350 0.000 0.000 0.282 295 T C -0.098 174.646 174.700 0.074 0.000 1.000 295 T CA -0.672 61.471 62.100 0.071 0.000 1.042 295 T CB 1.316 70.243 68.868 0.098 0.000 0.973 295 T HN 0.919 nan 8.240 nan 0.000 0.465 296 S N 2.316 118.038 115.700 0.036 0.000 2.549 296 S HA 0.625 5.095 4.470 0.000 0.000 0.280 296 S C -0.678 173.869 174.600 -0.089 0.000 1.109 296 S CA -1.180 57.016 58.200 -0.008 0.000 0.905 296 S CB 1.766 64.960 63.200 -0.009 0.000 1.081 296 S HN 0.661 nan 8.310 nan 0.000 0.477 297 R N 1.052 121.418 120.500 -0.223 0.000 2.490 297 R HA 0.482 4.822 4.340 0.000 0.000 0.280 297 R C 0.221 176.440 176.300 -0.136 0.000 1.077 297 R CA 0.225 56.124 56.100 -0.335 0.000 1.065 297 R CB 0.522 30.474 30.300 -0.580 0.000 1.003 297 R HN 0.938 nan 8.270 nan 0.000 0.470 298 T N 0.089 114.599 114.554 -0.074 0.000 2.927 298 T HA 0.414 4.764 4.350 0.000 0.000 0.286 298 T C -1.006 173.745 174.700 0.084 0.000 1.040 298 T CA -0.775 61.326 62.100 0.002 0.000 1.010 298 T CB 1.687 70.556 68.868 0.002 0.000 1.177 298 T HN 0.795 nan 8.240 nan 0.000 0.546 299 H N -0.284 118.766 119.070 -0.034 0.000 3.155 299 H HA 0.501 5.057 4.556 0.000 0.000 0.328 299 H C -0.969 174.349 175.328 -0.017 0.000 1.059 299 H CA -0.099 55.936 56.048 -0.023 0.000 1.378 299 H CB 1.355 31.098 29.762 -0.031 0.000 1.998 299 H HN 1.117 nan 8.280 nan 0.000 0.480 300 T N 1.353 115.581 114.554 -0.545 0.000 2.930 300 T HA 0.423 4.773 4.350 0.000 0.000 0.290 300 T C -0.097 174.284 174.700 -0.532 0.000 1.052 300 T CA -0.588 61.248 62.100 -0.439 0.000 1.017 300 T CB 1.330 70.087 68.868 -0.185 0.000 1.137 300 T HN 0.739 nan 8.240 nan 0.000 0.511 301 S N 0.712 116.240 115.700 -0.286 0.000 3.900 301 S HA 0.378 4.848 4.470 0.000 0.000 0.248 301 S C -0.300 174.251 174.600 -0.081 0.000 1.310 301 S CA -0.535 57.573 58.200 -0.153 0.000 0.915 301 S CB -0.996 62.170 63.200 -0.057 0.000 1.588 301 S HN 0.771 nan 8.310 nan 0.000 0.472 302 E N 1.396 121.552 120.200 -0.073 0.000 2.372 302 E HA 0.304 4.654 4.350 0.000 0.000 0.279 302 E C -2.810 173.797 176.600 0.012 0.000 0.946 302 E CA -2.125 54.262 56.400 -0.022 0.000 0.769 302 E CB 1.581 31.265 29.700 -0.028 0.000 1.230 302 E HN 0.203 nan 8.360 nan 0.000 0.442 303 P HA 0.092 nan 4.420 nan 0.000 0.262 303 P C -0.089 177.229 177.300 0.031 0.000 1.647 303 P CA 0.062 63.182 63.100 0.033 0.000 0.865 303 P CB -0.308 31.407 31.700 0.026 0.000 1.834 326 N N 0.783 119.512 118.700 0.050 0.000 2.628 326 N HA -0.074 4.666 4.740 0.000 0.000 0.250 326 N C 0.693 176.250 175.510 0.079 0.000 1.045 326 N CA 1.659 54.753 53.050 0.074 0.000 0.782 326 N CB -1.880 36.649 38.487 0.070 0.000 0.989 326 N HN 2.252 nan 8.380 nan 0.000 0.547 327 S N -0.965 114.772 115.700 0.060 0.000 2.564 327 S HA 0.410 4.880 4.470 0.000 0.000 0.278 327 S C -0.246 174.410 174.600 0.092 0.000 1.333 327 S CA -0.696 57.539 58.200 0.059 0.000 1.048 327 S CB 1.044 64.269 63.200 0.041 0.000 0.900 327 S HN 0.529 nan 8.310 nan 0.000 0.505 328 N N 1.712 120.480 118.700 0.114 0.000 2.408 328 N HA 0.350 5.090 4.740 0.000 0.000 0.280 328 N C -1.132 174.449 175.510 0.118 0.000 1.002 328 N CA -0.269 52.860 53.050 0.131 0.000 0.907 328 N CB 1.856 40.453 38.487 0.184 0.000 1.161 328 N HN 0.657 nan 8.380 nan 0.000 0.488 329 S N 0.790 116.540 115.700 0.083 0.000 2.482 329 S HA 0.597 5.068 4.470 0.000 0.000 0.303 329 S C -0.424 174.195 174.600 0.031 0.000 1.091 329 S CA -0.613 57.626 58.200 0.065 0.000 1.057 329 S CB 0.548 63.776 63.200 0.047 0.000 1.031 329 S HN 0.549 nan 8.310 nan 0.000 0.485 330 S N 2.921 118.652 115.700 0.051 0.000 2.566 330 S HA 0.775 5.245 4.470 0.000 0.000 0.298 330 S C -0.663 173.958 174.600 0.034 0.000 1.083 330 S CA -0.670 57.545 58.200 0.026 0.000 0.978 330 S CB 1.618 64.890 63.200 0.119 0.000 1.073 330 S HN 0.585 nan 8.310 nan 0.000 0.491 331 T N 1.810 116.376 114.554 0.021 0.000 2.807 331 T HA 0.568 4.918 4.350 0.000 0.000 0.279 331 T C -0.666 174.053 174.700 0.031 0.000 0.993 331 T CA -0.511 61.603 62.100 0.023 0.000 0.970 331 T CB 1.313 70.189 68.868 0.013 0.000 0.950 331 T HN 0.593 nan 8.240 nan 0.000 0.441 332 V N 2.590 122.524 119.914 0.033 0.000 2.427 332 V HA 0.734 4.854 4.120 0.000 0.000 0.286 332 V C 0.202 176.320 176.094 0.039 0.000 1.034 332 V CA -0.905 61.417 62.300 0.037 0.000 0.893 332 V CB 1.321 33.164 31.823 0.033 0.000 0.982 332 V HN 1.048 nan 8.190 nan 0.000 0.452 333 A N 6.453 129.302 122.820 0.047 0.000 2.267 333 A HA 0.751 5.071 4.320 0.000 0.000 0.315 333 A C -0.388 177.247 177.584 0.085 0.000 1.297 333 A CA -0.501 51.572 52.037 0.059 0.000 0.865 333 A CB 0.161 19.193 19.000 0.054 0.000 1.165 333 A HN 0.782 nan 8.150 nan 0.000 0.513 334 I N 1.539 122.176 120.570 0.112 0.000 2.519 334 I HA 0.094 4.264 4.170 0.000 0.000 0.287 334 I C 0.173 176.421 176.117 0.218 0.000 1.047 334 I CA -0.583 60.809 61.300 0.153 0.000 1.381 334 I CB 0.906 39.026 38.000 0.201 0.000 1.417 334 I HN 0.560 nan 8.210 nan 0.000 0.540 335 D N 5.454 125.969 120.400 0.191 0.000 2.412 335 D HA -0.086 4.554 4.640 0.000 0.000 0.257 335 D C 1.277 177.750 176.300 0.288 0.000 1.217 335 D CA 0.313 54.428 54.000 0.192 0.000 0.897 335 D CB 0.546 41.407 40.800 0.101 0.000 1.132 335 D HN 0.538 nan 8.370 nan 0.000 0.493 336 H N 1.397 120.571 119.070 0.174 0.000 2.520 336 H HA 0.150 4.706 4.556 0.000 0.000 0.279 336 H C 0.372 175.761 175.328 0.103 0.000 0.990 336 H CA -0.314 55.838 56.048 0.174 0.000 1.288 336 H CB -0.104 29.742 29.762 0.140 0.000 1.446 336 H HN 0.112 nan 8.280 nan 0.000 0.538 337 S N 0.832 116.183 115.700 -0.581 0.000 2.626 337 S HA 0.292 4.762 4.470 0.000 0.000 0.257 337 S C 0.851 175.384 174.600 -0.111 0.000 1.288 337 S CA -0.655 57.301 58.200 -0.406 0.000 0.980 337 S CB 0.887 63.871 63.200 -0.360 0.000 0.975 337 S HN 0.190 nan 8.310 nan 0.000 0.577 346 W N 1.850 123.255 121.300 0.175 0.000 2.317 346 W HA -0.078 4.582 4.660 0.000 0.000 0.318 346 W C 2.634 179.287 176.519 0.222 0.000 1.227 346 W CA 1.734 59.219 57.345 0.234 0.000 1.269 346 W CB -1.330 28.337 29.460 0.345 0.000 1.155 346 W HN 0.934 nan 8.180 nan 0.000 0.484 347 A N -0.040 123.062 122.820 0.469 0.000 1.978 347 A HA -0.211 4.109 4.320 0.000 0.000 0.220 347 A C 1.945 179.600 177.584 0.118 0.000 1.170 347 A CA 1.959 54.120 52.037 0.207 0.000 0.636 347 A CB -0.423 18.721 19.000 0.239 0.000 0.810 347 A HN 0.242 nan 8.150 nan 0.000 0.448 348 E N -0.580 119.712 120.200 0.153 0.000 2.042 348 E HA -0.067 4.283 4.350 0.000 0.000 0.189 348 E C 2.073 178.723 176.600 0.084 0.000 0.974 348 E CA 1.539 57.997 56.400 0.096 0.000 0.806 348 E CB -1.225 28.534 29.700 0.098 0.000 0.769 348 E HN 0.557 nan 8.360 nan 0.000 0.451 349 T N 1.425 116.052 114.554 0.122 0.000 2.869 349 T HA -0.136 4.214 4.350 0.000 0.000 0.270 349 T C 1.819 176.549 174.700 0.051 0.000 1.082 349 T CA 1.382 63.535 62.100 0.088 0.000 1.123 349 T CB -0.116 68.816 68.868 0.106 0.000 0.856 349 T HN 0.111 nan 8.240 nan 0.000 0.499 350 M N -0.409 119.221 119.600 0.049 0.000 2.571 350 M HA 0.332 4.812 4.480 0.000 0.000 0.259 350 M C 1.166 177.456 176.300 -0.016 0.000 1.205 350 M CA 0.229 55.535 55.300 0.010 0.000 1.138 350 M CB 0.807 33.410 32.600 0.005 0.000 1.329 350 M HN 0.260 nan 8.290 nan 0.000 0.503 351 G N 2.738 111.528 108.800 -0.016 0.000 2.734 351 G HA2 -0.153 3.807 3.960 0.000 0.000 0.277 351 G HA3 -0.153 3.807 3.960 0.000 0.000 0.277 351 G C -0.850 173.998 174.900 -0.087 0.000 1.099 351 G CA -0.542 44.535 45.100 -0.039 0.000 1.218 351 G HN 0.332 nan 8.290 nan 0.000 0.554 352 L N 1.160 122.311 121.223 -0.120 0.000 2.349 352 L HA 0.528 4.868 4.340 0.000 0.000 0.278 352 L C -0.033 176.640 176.870 -0.328 0.000 0.996 352 L CA -1.236 53.468 54.840 -0.227 0.000 0.825 352 L CB 1.734 43.624 42.059 -0.281 0.000 1.243 352 L HN 0.246 nan 8.230 nan 0.000 0.412 353 N N -0.026 118.448 118.700 -0.377 0.000 2.502 353 N HA 0.353 5.093 4.740 0.000 0.000 0.280 353 N C 0.737 175.808 175.510 -0.731 0.000 1.223 353 N CA -0.669 52.120 53.050 -0.436 0.000 0.966 353 N CB 0.933 39.279 38.487 -0.235 0.000 1.203 353 N HN 0.388 nan 8.380 nan 0.000 0.565 354 T N -0.562 113.640 114.554 -0.587 0.000 3.228 354 T HA 0.073 4.423 4.350 0.000 0.000 0.261 354 T C 1.059 175.643 174.700 -0.194 0.000 1.171 354 T CA 0.712 62.545 62.100 -0.445 0.000 1.056 354 T CB -0.248 68.568 68.868 -0.086 0.000 0.938 354 T HN 0.573 nan 8.240 nan 0.000 0.539 355 A N 0.593 123.290 122.820 -0.205 0.000 2.192 355 A HA 0.327 4.647 4.320 0.000 0.000 0.208 355 A C 0.495 178.024 177.584 -0.092 0.000 1.220 355 A CA -0.280 51.696 52.037 -0.102 0.000 0.900 355 A CB 0.331 19.283 19.000 -0.081 0.000 0.937 355 A HN 0.349 nan 8.150 nan 0.000 0.487 356 D N 0.758 121.068 120.400 -0.150 0.000 2.377 356 D HA 0.445 5.085 4.640 0.000 0.000 0.245 356 D C 0.296 176.567 176.300 -0.049 0.000 1.196 356 D CA 0.987 54.922 54.000 -0.108 0.000 0.962 356 D CB 0.662 41.370 40.800 -0.152 0.000 1.127 356 D HN 0.282 nan 8.370 nan 0.000 0.471 357 T N -2.856 111.687 114.554 -0.019 0.000 2.921 357 T HA 0.726 5.076 4.350 0.000 0.000 0.297 357 T C -0.654 174.067 174.700 0.035 0.000 1.013 357 T CA -1.127 60.993 62.100 0.033 0.000 0.990 357 T CB 1.423 70.319 68.868 0.046 0.000 1.023 357 T HN 0.389 nan 8.240 nan 0.000 0.447 358 A N 3.380 126.249 122.820 0.082 0.000 2.310 358 A HA 0.778 5.099 4.320 0.000 0.000 0.299 358 A C 0.575 178.230 177.584 0.119 0.000 1.147 358 A CA -1.060 51.042 52.037 0.109 0.000 0.818 358 A CB 0.559 19.702 19.000 0.238 0.000 1.096 358 A HN 1.100 nan 8.150 nan 0.000 0.495 359 R N 1.115 121.667 120.500 0.087 0.000 2.643 359 R HA 0.799 5.139 4.340 0.000 0.000 0.272 359 R C -1.558 174.781 176.300 0.066 0.000 0.995 359 R CA -0.634 55.507 56.100 0.068 0.000 1.032 359 R CB 0.941 31.266 30.300 0.042 0.000 1.126 359 R HN 0.509 nan 8.270 nan 0.000 0.505 360 L N 1.879 123.132 121.223 0.049 0.000 2.386 360 L HA 0.544 4.884 4.340 0.000 0.000 0.271 360 L C -1.695 175.184 176.870 0.015 0.000 0.993 360 L CA -0.452 54.408 54.840 0.033 0.000 0.819 360 L CB 2.151 44.232 42.059 0.037 0.000 1.294 360 L HN 0.766 nan 8.230 nan 0.000 0.414 361 N N 3.984 122.683 118.700 -0.002 0.000 2.369 361 N HA 0.828 5.569 4.740 0.000 0.000 0.287 361 N C -1.549 173.947 175.510 -0.023 0.000 1.067 361 N CA -0.439 52.605 53.050 -0.010 0.000 0.888 361 N CB 2.257 40.737 38.487 -0.011 0.000 1.616 361 N HN 0.764 nan 8.380 nan 0.000 0.482 362 A N 1.673 124.478 122.820 -0.025 0.000 2.566 362 A HA 0.677 4.997 4.320 0.000 0.000 0.292 362 A C -1.169 176.389 177.584 -0.043 0.000 1.112 362 A CA -0.732 51.285 52.037 -0.034 0.000 0.707 362 A CB 1.298 20.280 19.000 -0.030 0.000 1.302 362 A HN 0.509 nan 8.150 nan 0.000 0.409 363 N N 0.596 119.265 118.700 -0.050 0.000 2.400 363 N HA 0.697 5.437 4.740 0.000 0.000 0.288 363 N C -0.676 174.786 175.510 -0.079 0.000 1.024 363 N CA -0.147 52.865 53.050 -0.064 0.000 0.894 363 N CB 1.310 39.760 38.487 -0.061 0.000 1.173 363 N HN 0.749 nan 8.380 nan 0.000 0.487 364 I N -1.273 119.231 120.570 -0.109 0.000 3.174 364 I HA 0.765 4.935 4.170 0.000 0.000 0.313 364 I C -0.964 175.039 176.117 -0.190 0.000 1.155 364 I CA -1.188 60.021 61.300 -0.152 0.000 0.977 364 I CB 2.497 40.373 38.000 -0.207 0.000 1.248 364 I HN 0.386 nan 8.210 nan 0.000 0.453 365 R N 2.108 122.484 120.500 -0.206 0.000 2.536 365 R HA 0.431 4.771 4.340 0.000 0.000 0.269 365 R C -2.151 174.066 176.300 -0.139 0.000 1.113 365 R CA -0.876 55.130 56.100 -0.158 0.000 0.948 365 R CB 0.549 30.842 30.300 -0.012 0.000 1.237 365 R HN 0.618 nan 8.270 nan 0.000 0.441 366 Y N 1.222 121.539 120.300 0.028 0.000 2.411 366 Y HA 0.313 4.863 4.550 0.000 0.000 0.333 366 Y C 0.563 176.395 175.900 -0.112 0.000 1.186 366 Y CA -0.184 57.905 58.100 -0.020 0.000 1.381 366 Y CB 1.191 39.687 38.460 0.059 0.000 1.273 366 Y HN 0.255 nan 8.280 nan 0.000 0.546 367 V N 3.019 122.822 119.914 -0.184 0.000 2.531 367 V HA 0.267 4.388 4.120 0.000 0.000 0.301 367 V C -0.650 175.247 176.094 -0.328 0.000 1.034 367 V CA -1.182 60.864 62.300 -0.423 0.000 0.865 367 V CB 1.748 33.132 31.823 -0.731 0.000 0.995 367 V HN 0.689 nan 8.190 nan 0.000 0.424 368 N N 2.869 121.405 118.700 -0.273 0.000 2.485 368 N HA 0.293 5.033 4.740 0.000 0.000 0.243 368 N C 0.471 175.860 175.510 -0.203 0.000 0.987 368 N CA -0.255 52.656 53.050 -0.232 0.000 0.940 368 N CB 1.488 39.829 38.487 -0.245 0.000 1.122 368 N HN 0.819 nan 8.380 nan 0.000 0.509 369 T N -0.158 114.314 114.554 -0.137 0.000 3.248 369 T HA 0.417 4.767 4.350 0.000 0.000 0.271 369 T C 0.882 175.492 174.700 -0.150 0.000 1.005 369 T CA -0.626 61.412 62.100 -0.104 0.000 0.902 369 T CB 0.280 69.142 68.868 -0.009 0.000 1.102 369 T HN 0.298 nan 8.240 nan 0.000 0.548 370 G N 1.534 110.190 108.800 -0.240 0.000 2.849 370 G HA2 0.486 4.446 3.960 0.000 0.000 0.174 370 G HA3 0.486 4.446 3.960 0.000 0.000 0.174 370 G C 0.707 175.426 174.900 -0.302 0.000 1.370 370 G CA 0.055 44.934 45.100 -0.368 0.000 1.040 370 G HN 0.365 nan 8.290 nan 0.000 0.582 371 T N -3.441 110.906 114.554 -0.345 0.000 3.058 371 T HA 0.623 4.973 4.350 0.000 0.000 0.278 371 T C 0.347 174.989 174.700 -0.097 0.000 0.974 371 T CA 0.700 62.687 62.100 -0.188 0.000 0.893 371 T CB 0.427 69.209 68.868 -0.144 0.000 1.138 371 T HN 0.998 nan 8.240 nan 0.000 0.529 372 A N 1.998 124.743 122.820 -0.125 0.000 2.413 372 A HA 0.889 5.209 4.320 0.000 0.000 0.307 372 A C -3.239 174.312 177.584 -0.055 0.000 1.087 372 A CA -2.163 49.905 52.037 0.052 0.000 0.750 372 A CB 1.575 20.761 19.000 0.310 0.000 1.296 372 A HN 0.141 nan 8.150 nan 0.000 0.423 373 P HA 0.559 nan 4.420 nan 0.000 0.286 373 P C -0.650 176.711 177.300 0.101 0.000 1.261 373 P CA -0.277 62.821 63.100 -0.004 0.000 0.821 373 P CB 0.871 32.587 31.700 0.028 0.000 1.013 374 I N -0.779 119.731 120.570 -0.100 0.000 2.707 374 I HA 0.500 4.670 4.170 0.000 0.000 0.309 374 I C -0.267 175.829 176.117 -0.036 0.000 1.001 374 I CA -0.758 60.573 61.300 0.051 0.000 1.129 374 I CB 1.497 39.416 38.000 -0.135 0.000 1.308 374 I HN 0.266 nan 8.210 nan 0.000 0.466 375 Y N 1.453 121.796 120.300 0.073 0.000 3.057 375 Y HA 0.103 4.654 4.550 0.000 0.000 0.148 375 Y C 2.043 177.936 175.900 -0.012 0.000 0.877 375 Y CA 0.847 58.958 58.100 0.018 0.000 1.833 375 Y CB -0.676 37.815 38.460 0.052 0.000 1.278 375 Y HN 0.664 nan 8.280 nan 0.000 0.357 376 N N 0.651 119.489 118.700 0.230 0.000 2.104 376 N HA -0.086 4.654 4.740 0.000 0.000 0.190 376 N C 0.223 175.774 175.510 0.069 0.000 1.024 376 N CA 1.115 54.235 53.050 0.117 0.000 0.853 376 N CB -1.052 37.495 38.487 0.101 0.000 1.008 376 N HN 0.113 nan 8.380 nan 0.000 0.424 377 V N 0.267 120.236 119.914 0.092 0.000 2.837 377 V HA 0.411 4.531 4.120 0.000 0.000 0.310 377 V C -0.287 175.822 176.094 0.024 0.000 1.059 377 V CA -0.917 61.424 62.300 0.068 0.000 1.004 377 V CB 1.656 33.544 31.823 0.108 0.000 1.045 377 V HN 0.139 nan 8.190 nan 0.000 0.465 378 L N 4.842 126.055 121.223 -0.016 0.000 2.381 378 L HA 0.714 5.054 4.340 0.000 0.000 0.268 378 L C -2.549 174.277 176.870 -0.073 0.000 0.997 378 L CA -1.994 52.772 54.840 -0.124 0.000 0.818 378 L CB 2.274 44.196 42.059 -0.229 0.000 1.310 378 L HN 0.406 nan 8.230 nan 0.000 0.416 379 P HA 0.237 nan 4.420 nan 0.000 0.274 379 P C -0.929 176.406 177.300 0.057 0.000 1.237 379 P CA -0.315 62.799 63.100 0.023 0.000 0.793 379 P CB 0.397 32.168 31.700 0.119 0.000 0.977 380 T N 1.828 116.416 114.554 0.057 0.000 2.817 380 T HA 0.415 4.765 4.350 0.000 0.000 0.293 380 T C -0.084 174.685 174.700 0.115 0.000 0.964 380 T CA 0.170 62.320 62.100 0.083 0.000 1.085 380 T CB -0.096 68.801 68.868 0.049 0.000 0.921 380 T HN 0.328 nan 8.240 nan 0.000 0.502 381 T N 2.134 116.771 114.554 0.139 0.000 2.907 381 T HA 0.678 5.028 4.350 0.000 0.000 0.292 381 T C -0.467 174.287 174.700 0.089 0.000 1.043 381 T CA -0.962 61.215 62.100 0.129 0.000 1.003 381 T CB 1.659 70.625 68.868 0.163 0.000 1.084 381 T HN 0.608 nan 8.240 nan 0.000 0.483 382 S N 1.432 117.175 115.700 0.071 0.000 2.536 382 S HA 0.731 5.201 4.470 0.000 0.000 0.287 382 S C -1.258 173.370 174.600 0.047 0.000 1.101 382 S CA -0.914 57.319 58.200 0.055 0.000 0.950 382 S CB 1.403 64.632 63.200 0.048 0.000 1.056 382 S HN 0.490 nan 8.310 nan 0.000 0.481 383 L N 3.403 124.649 121.223 0.039 0.000 2.264 383 L HA 0.681 5.021 4.340 0.000 0.000 0.289 383 L C -1.032 175.856 176.870 0.030 0.000 1.044 383 L CA -0.425 54.434 54.840 0.032 0.000 0.807 383 L CB 1.061 43.136 42.059 0.027 0.000 1.192 383 L HN 0.709 nan 8.230 nan 0.000 0.425 384 V N 6.151 126.081 119.914 0.027 0.000 2.540 384 V HA 0.361 4.481 4.120 0.000 0.000 0.302 384 V C -0.138 175.967 176.094 0.019 0.000 1.035 384 V CA -0.638 61.676 62.300 0.024 0.000 0.873 384 V CB 1.730 33.567 31.823 0.023 0.000 0.992 384 V HN 0.596 nan 8.190 nan 0.000 0.428 385 L N 4.762 125.995 121.223 0.017 0.000 3.048 385 L HA 0.803 5.143 4.340 0.000 0.000 0.234 385 L C 0.526 177.399 176.870 0.005 0.000 1.318 385 L CA 1.266 56.113 54.840 0.011 0.000 1.109 385 L CB -0.504 41.564 42.059 0.015 0.000 1.480 385 L HN 0.969 nan 8.230 nan 0.000 0.495 386 G N 0.173 108.976 108.800 0.004 0.000 2.374 386 G HA2 -0.082 3.878 3.960 0.000 0.000 0.067 386 G HA3 -0.082 3.878 3.960 0.000 0.000 0.067 386 G C 0.286 175.186 174.900 0.001 0.000 1.023 386 G CA -0.065 45.034 45.100 -0.001 0.000 1.131 386 G HN 0.108 nan 8.290 nan 0.000 0.436 387 K N 0.939 121.339 120.400 0.001 0.000 2.308 387 K HA 0.160 4.480 4.320 0.000 0.000 0.197 387 K C 1.013 177.616 176.600 0.006 0.000 1.049 387 K CA 1.166 57.454 56.287 0.002 0.000 0.991 387 K CB 0.253 32.752 32.500 -0.001 0.000 0.836 387 K HN 0.479 nan 8.250 nan 0.000 0.500 388 N N -0.665 118.040 118.700 0.009 0.000 1.872 388 N HA -0.076 4.664 4.740 0.000 0.000 0.223 388 N C -0.642 174.877 175.510 0.015 0.000 1.424 388 N CA -0.174 52.884 53.050 0.012 0.000 0.710 388 N CB -0.089 38.404 38.487 0.011 0.000 1.074 388 N HN -0.076 nan 8.380 nan 0.000 0.544 389 Q N 2.106 121.915 119.800 0.015 0.000 2.489 389 Q HA 0.121 4.461 4.340 0.000 0.000 0.231 389 Q C -0.243 175.771 176.000 0.023 0.000 1.273 389 Q CA 0.198 56.012 55.803 0.019 0.000 0.898 389 Q CB -0.198 28.551 28.738 0.018 0.000 1.545 389 Q HN 0.312 nan 8.270 nan 0.000 0.538 390 T N -0.351 114.218 114.554 0.025 0.000 2.743 390 T HA 0.206 4.556 4.350 0.000 0.000 0.290 390 T C 1.175 175.895 174.700 0.033 0.000 0.908 390 T CA -0.383 61.735 62.100 0.029 0.000 1.092 390 T CB 0.376 69.261 68.868 0.030 0.000 0.882 390 T HN 0.441 nan 8.240 nan 0.000 0.531 391 L N 1.696 122.940 121.223 0.034 0.000 2.072 391 L HA 0.347 4.687 4.340 0.000 0.000 0.205 391 L C 1.395 178.289 176.870 0.040 0.000 1.079 391 L CA 0.597 55.460 54.840 0.039 0.000 0.752 391 L CB -0.433 41.649 42.059 0.039 0.000 0.906 391 L HN 0.875 nan 8.230 nan 0.000 0.436 392 A N -0.528 122.315 122.820 0.039 0.000 2.594 392 A HA 0.544 4.864 4.320 0.000 0.000 0.296 392 A C -0.574 177.037 177.584 0.045 0.000 1.061 392 A CA -0.317 51.745 52.037 0.043 0.000 0.689 392 A CB 1.186 20.211 19.000 0.042 0.000 1.280 392 A HN 0.044 nan 8.150 nan 0.000 0.406 393 T N -0.087 114.498 114.554 0.050 0.000 2.824 393 T HA 0.681 5.031 4.350 0.000 0.000 0.282 393 T C -0.425 174.314 174.700 0.066 0.000 0.993 393 T CA -0.442 61.691 62.100 0.056 0.000 0.967 393 T CB 0.427 69.327 68.868 0.053 0.000 0.960 393 T HN 0.558 nan 8.240 nan 0.000 0.441 394 I N 4.742 125.360 120.570 0.080 0.000 2.322 394 I HA 0.221 4.391 4.170 0.000 0.000 0.292 394 I C 1.099 177.275 176.117 0.098 0.000 1.060 394 I CA -0.951 60.408 61.300 0.098 0.000 1.309 394 I CB 0.668 38.750 38.000 0.137 0.000 1.415 394 I HN 0.766 nan 8.210 nan 0.000 0.492 395 K N 5.552 126.002 120.400 0.083 0.000 2.494 395 K HA 0.140 4.460 4.320 0.000 0.000 0.273 395 K C 0.225 176.869 176.600 0.073 0.000 0.970 395 K CA -0.360 55.970 56.287 0.071 0.000 0.963 395 K CB 0.547 33.085 32.500 0.063 0.000 0.913 395 K HN 0.643 nan 8.250 nan 0.000 0.502 396 A N 2.174 125.028 122.820 0.056 0.000 2.906 396 A HA 0.231 4.551 4.320 0.000 0.000 0.289 396 A C 0.382 177.990 177.584 0.040 0.000 1.675 396 A CA 0.041 52.104 52.037 0.044 0.000 1.372 396 A CB -1.190 17.829 19.000 0.032 0.000 1.091 396 A HN 0.832 nan 8.150 nan 0.000 0.579 397 K N 1.342 121.769 120.400 0.044 0.000 2.404 397 K HA 0.312 4.632 4.320 0.000 0.000 0.271 397 K C 1.050 177.672 176.600 0.036 0.000 1.130 397 K CA 1.289 57.603 56.287 0.045 0.000 1.181 397 K CB -1.520 31.012 32.500 0.055 0.000 0.840 397 K HN 1.248 nan 8.250 nan 0.000 0.483 398 E N 1.694 121.917 120.200 0.038 0.000 1.998 398 E HA -0.217 4.133 4.350 0.000 0.000 0.221 398 E C 1.680 178.303 176.600 0.039 0.000 1.018 398 E CA 2.324 58.746 56.400 0.037 0.000 0.891 398 E CB -0.905 28.816 29.700 0.034 0.000 0.807 398 E HN 1.610 nan 8.360 nan 0.000 0.523 399 N N -0.845 117.878 118.700 0.038 0.000 2.571 399 N HA 0.489 5.229 4.740 0.000 0.000 0.298 399 N C 0.965 176.499 175.510 0.040 0.000 1.671 399 N CA 0.972 54.045 53.050 0.039 0.000 0.900 399 N CB 0.149 38.658 38.487 0.038 0.000 1.365 399 N HN 0.784 nan 8.380 nan 0.000 0.493 400 Q N -0.270 119.559 119.800 0.047 0.000 2.239 400 Q HA 0.703 5.043 4.340 0.000 0.000 0.219 400 Q C 0.596 176.647 176.000 0.085 0.000 0.901 400 Q CA 0.545 56.387 55.803 0.065 0.000 0.949 400 Q CB -0.804 27.979 28.738 0.075 0.000 1.038 400 Q HN 1.785 nan 8.270 nan 0.000 0.458 401 L N -1.694 119.552 121.223 0.039 0.000 2.409 401 L HA 0.834 5.174 4.340 0.000 0.000 0.262 401 L C 1.250 178.084 176.870 -0.060 0.000 1.346 401 L CA 0.274 55.101 54.840 -0.022 0.000 0.848 401 L CB 0.028 42.005 42.059 -0.137 0.000 1.006 401 L HN 0.546 nan 8.230 nan 0.000 0.505 402 S N -0.470 115.227 115.700 -0.005 0.000 2.469 402 S HA 0.294 4.764 4.470 0.000 0.000 0.238 402 S C 1.298 175.892 174.600 -0.010 0.000 0.998 402 S CA 1.819 60.032 58.200 0.023 0.000 0.957 402 S CB -0.162 63.062 63.200 0.040 0.000 0.764 402 S HN 2.207 nan 8.310 nan 0.000 0.514 403 Q N 0.491 120.235 119.800 -0.094 0.000 2.364 403 Q HA 0.646 4.986 4.340 0.000 0.000 0.267 403 Q C 0.025 175.832 176.000 -0.322 0.000 0.999 403 Q CA -0.186 55.513 55.803 -0.173 0.000 0.886 403 Q CB -0.149 28.481 28.738 -0.180 0.000 1.243 403 Q HN 0.781 nan 8.270 nan 0.000 0.415 404 I N 1.969 122.340 120.570 -0.331 0.000 2.440 404 I HA 0.521 4.691 4.170 0.000 0.000 0.294 404 I C -0.478 175.389 176.117 -0.417 0.000 0.995 404 I CA -0.753 60.241 61.300 -0.510 0.000 1.306 404 I CB 0.964 38.549 38.000 -0.692 0.000 1.407 404 I HN 0.728 nan 8.210 nan 0.000 0.501 405 L N 8.282 129.262 121.223 -0.406 0.000 2.283 405 L HA 0.551 4.891 4.340 0.000 0.000 0.281 405 L C -0.081 176.634 176.870 -0.258 0.000 1.033 405 L CA -0.319 54.355 54.840 -0.276 0.000 0.848 405 L CB 0.954 42.871 42.059 -0.237 0.000 1.226 405 L HN 0.791 nan 8.230 nan 0.000 0.429 406 A N 6.564 129.261 122.820 -0.205 0.000 2.264 406 A HA 0.770 5.090 4.320 0.000 0.000 0.304 406 A C -2.518 174.972 177.584 -0.157 0.000 1.100 406 A CA -1.666 50.268 52.037 -0.171 0.000 0.839 406 A CB 0.317 19.238 19.000 -0.131 0.000 1.121 406 A HN 0.511 nan 8.150 nan 0.000 0.496 407 P HA 0.028 nan 4.420 nan 0.000 0.265 407 P C -0.447 176.776 177.300 -0.128 0.000 1.187 407 P CA 0.766 63.776 63.100 -0.150 0.000 0.766 407 P CB 0.060 31.682 31.700 -0.130 0.000 0.820 408 N N 0.404 119.019 118.700 -0.143 0.000 2.714 408 N HA -0.185 4.555 4.740 0.000 0.000 0.253 408 N C -0.729 174.697 175.510 -0.140 0.000 1.024 408 N CA 1.096 54.065 53.050 -0.135 0.000 0.726 408 N CB -1.514 36.931 38.487 -0.071 0.000 0.908 408 N HN 0.445 nan 8.380 nan 0.000 0.542 409 N N -0.306 118.267 118.700 -0.212 0.000 2.396 409 N HA 0.362 5.102 4.740 0.000 0.000 0.275 409 N C -1.208 174.167 175.510 -0.225 0.000 1.218 409 N CA -0.343 52.624 53.050 -0.139 0.000 0.812 409 N CB 0.928 39.378 38.487 -0.061 0.000 1.592 409 N HN 0.038 nan 8.380 nan 0.000 0.480 410 Y N 0.702 121.014 120.300 0.019 0.000 2.341 410 Y HA 0.364 4.914 4.550 0.000 0.000 0.337 410 Y C -0.450 175.528 175.900 0.129 0.000 1.014 410 Y CA -0.637 57.487 58.100 0.041 0.000 1.111 410 Y CB 1.206 39.670 38.460 0.007 0.000 1.194 410 Y HN 0.395 nan 8.280 nan 0.000 0.462 411 Y N 5.809 126.201 120.300 0.154 0.000 2.328 411 Y HA 0.564 5.114 4.550 0.000 0.000 0.336 411 Y C -2.945 173.057 175.900 0.171 0.000 0.960 411 Y CA -3.618 54.562 58.100 0.134 0.000 1.134 411 Y CB 1.560 40.081 38.460 0.102 0.000 1.166 411 Y HN 0.395 nan 8.280 nan 0.000 0.464 412 P HA 0.224 nan 4.420 nan 0.000 0.277 412 P C -0.382 176.960 177.300 0.070 0.000 1.240 412 P CA -0.178 62.824 63.100 -0.163 0.000 0.798 412 P CB 0.852 32.403 31.700 -0.248 0.000 0.979 413 S N 1.617 117.402 115.700 0.142 0.000 2.527 413 S HA -0.086 4.384 4.470 0.000 0.000 0.274 413 S C 1.552 176.172 174.600 0.033 0.000 1.349 413 S CA 0.105 58.374 58.200 0.114 0.000 1.011 413 S CB 0.110 63.364 63.200 0.090 0.000 0.837 413 S HN 0.403 nan 8.310 nan 0.000 0.524 414 K N 1.944 122.347 120.400 0.005 0.000 2.097 414 K HA -0.112 4.208 4.320 0.000 0.000 0.205 414 K C 1.669 178.235 176.600 -0.057 0.000 1.050 414 K CA 1.382 57.617 56.287 -0.088 0.000 0.938 414 K CB -0.679 31.748 32.500 -0.121 0.000 0.718 414 K HN 0.774 nan 8.250 nan 0.000 0.442 415 N N 0.726 119.413 118.700 -0.021 0.000 2.512 415 N HA -0.082 4.658 4.740 0.000 0.000 0.183 415 N C 0.941 176.442 175.510 -0.015 0.000 1.073 415 N CA 0.452 53.492 53.050 -0.017 0.000 0.911 415 N CB -0.211 38.275 38.487 -0.003 0.000 0.964 415 N HN 0.098 nan 8.380 nan 0.000 0.447 416 L N -0.240 120.975 121.223 -0.013 0.000 2.544 416 L HA 0.622 4.962 4.340 0.000 0.000 0.256 416 L C 0.324 177.172 176.870 -0.038 0.000 1.097 416 L CA -1.328 53.503 54.840 -0.015 0.000 0.812 416 L CB 0.872 42.932 42.059 0.002 0.000 1.440 416 L HN 0.057 nan 8.230 nan 0.000 0.496 417 A N 0.660 123.455 122.820 -0.042 0.000 2.327 417 A HA 0.587 4.907 4.320 0.000 0.000 0.283 417 A C -2.368 175.169 177.584 -0.078 0.000 1.127 417 A CA -1.258 50.747 52.037 -0.054 0.000 0.810 417 A CB -0.064 18.911 19.000 -0.042 0.000 1.066 417 A HN 0.353 nan 8.150 nan 0.000 0.492 418 P HA 0.199 nan 4.420 nan 0.000 0.271 418 P C -0.460 176.776 177.300 -0.106 0.000 1.244 418 P CA -0.180 62.860 63.100 -0.101 0.000 0.793 418 P CB 0.405 32.052 31.700 -0.088 0.000 0.984 419 I N 0.366 120.862 120.570 -0.124 0.000 2.365 419 I HA 0.282 4.452 4.170 0.000 0.000 0.291 419 I C 0.459 176.530 176.117 -0.076 0.000 1.004 419 I CA -0.681 60.557 61.300 -0.104 0.000 1.311 419 I CB 1.056 38.989 38.000 -0.111 0.000 1.401 419 I HN 0.317 nan 8.210 nan 0.000 0.491 420 A N 7.526 130.316 122.820 -0.050 0.000 2.302 420 A HA 0.394 4.714 4.320 0.000 0.000 0.295 420 A C -0.623 176.946 177.584 -0.025 0.000 1.235 420 A CA -0.377 51.639 52.037 -0.036 0.000 0.876 420 A CB 0.325 19.309 19.000 -0.026 0.000 1.133 420 A HN 0.552 nan 8.150 nan 0.000 0.533 421 L N 3.216 124.422 121.223 -0.028 0.000 2.255 421 L HA 0.399 4.739 4.340 0.000 0.000 0.289 421 L C 0.367 177.235 176.870 -0.003 0.000 1.046 421 L CA 0.423 55.255 54.840 -0.014 0.000 0.816 421 L CB 0.062 42.107 42.059 -0.023 0.000 1.197 421 L HN 0.832 nan 8.230 nan 0.000 0.427 422 N N 2.824 121.528 118.700 0.007 0.000 2.360 422 N HA 0.520 5.260 4.740 0.000 0.000 0.211 422 N C -0.534 174.991 175.510 0.024 0.000 1.147 422 N CA 0.187 53.244 53.050 0.012 0.000 0.866 422 N CB 0.841 39.334 38.487 0.009 0.000 1.206 422 N HN 0.597 nan 8.380 nan 0.000 0.478 423 A N -0.001 122.838 122.820 0.031 0.000 2.604 423 A HA 0.630 4.950 4.320 0.000 0.000 0.295 423 A C -1.118 176.496 177.584 0.050 0.000 1.067 423 A CA -0.569 51.493 52.037 0.043 0.000 0.683 423 A CB 0.439 19.468 19.000 0.048 0.000 1.281 423 A HN 0.093 nan 8.150 nan 0.000 0.407 424 Q N 0.191 120.025 119.800 0.056 0.000 2.318 424 Q HA 0.396 4.736 4.340 0.000 0.000 0.270 424 Q C 0.226 176.271 176.000 0.074 0.000 1.237 424 Q CA 0.813 56.653 55.803 0.062 0.000 0.937 424 Q CB -1.448 27.326 28.738 0.061 0.000 1.375 424 Q HN 1.865 nan 8.270 nan 0.000 0.452 425 D N 1.079 121.520 120.400 0.068 0.000 2.608 425 D HA 0.432 5.072 4.640 0.000 0.000 0.224 425 D C 0.669 177.015 176.300 0.077 0.000 1.123 425 D CA 0.357 54.397 54.000 0.067 0.000 1.030 425 D CB -0.460 40.372 40.800 0.053 0.000 1.093 425 D HN 0.838 nan 8.370 nan 0.000 0.497 426 D N -0.356 120.109 120.400 0.110 0.000 2.479 426 D HA 0.422 5.062 4.640 0.000 0.000 0.221 426 D C 0.095 176.532 176.300 0.228 0.000 1.104 426 D CA -0.161 53.921 54.000 0.137 0.000 0.849 426 D CB 0.431 41.310 40.800 0.132 0.000 1.072 426 D HN 0.438 nan 8.370 nan 0.000 0.502 427 F N 0.624 120.588 119.950 0.023 0.000 3.152 427 F HA 0.297 4.824 4.527 0.000 0.000 0.367 427 F C 1.101 176.914 175.800 0.020 0.000 1.272 427 F CA -0.640 57.372 58.000 0.021 0.000 1.172 427 F CB 1.994 41.005 39.000 0.019 0.000 1.552 427 F HN -0.060 nan 8.300 nan 0.000 0.616 428 S N 0.283 115.940 115.700 -0.072 0.000 2.584 428 S HA -0.125 4.345 4.470 0.000 0.000 0.240 428 S C 1.395 176.018 174.600 0.039 0.000 0.975 428 S CA 0.861 59.051 58.200 -0.016 0.000 0.949 428 S CB -0.539 62.620 63.200 -0.070 0.000 0.761 428 S HN 0.589 nan 8.310 nan 0.000 0.536 429 S N 0.883 116.660 115.700 0.129 0.000 2.660 429 S HA 0.199 4.669 4.470 0.000 0.000 0.227 429 S C 0.453 175.142 174.600 0.149 0.000 0.948 429 S CA -0.155 58.138 58.200 0.156 0.000 0.948 429 S CB -0.561 62.787 63.200 0.247 0.000 0.779 429 S HN 0.618 nan 8.310 nan 0.000 0.487 430 T N 0.116 114.752 114.554 0.136 0.000 2.963 430 T HA 0.601 4.951 4.350 0.000 0.000 0.328 430 T C -3.255 171.489 174.700 0.074 0.000 1.048 430 T CA -1.952 60.208 62.100 0.101 0.000 1.033 430 T CB 1.452 70.384 68.868 0.107 0.000 1.010 430 T HN -0.070 nan 8.240 nan 0.000 0.469 431 P HA 0.391 nan 4.420 nan 0.000 0.274 431 P C -0.245 177.083 177.300 0.048 0.000 1.256 431 P CA -0.795 62.333 63.100 0.047 0.000 0.795 431 P CB 0.600 32.324 31.700 0.040 0.000 1.038 432 I N 0.909 121.505 120.570 0.044 0.000 2.294 432 I HA 0.111 4.281 4.170 0.000 0.000 0.295 432 I C 0.584 176.734 176.117 0.054 0.000 1.098 432 I CA 0.079 61.407 61.300 0.047 0.000 1.277 432 I CB -0.173 37.851 38.000 0.041 0.000 1.434 432 I HN 0.253 nan 8.210 nan 0.000 0.498 433 T N 5.974 120.562 114.554 0.058 0.000 2.880 433 T HA 0.595 4.945 4.350 0.000 0.000 0.279 433 T C -0.094 174.658 174.700 0.086 0.000 0.990 433 T CA -0.763 61.378 62.100 0.069 0.000 0.938 433 T CB 1.702 70.605 68.868 0.059 0.000 1.206 433 T HN 0.531 nan 8.240 nan 0.000 0.573 434 M N 2.988 122.653 119.600 0.109 0.000 2.559 434 M HA 0.161 4.641 4.480 0.000 0.000 0.159 434 M C -1.249 175.155 176.300 0.172 0.000 0.946 434 M CA -0.722 54.661 55.300 0.139 0.000 0.832 434 M CB 0.666 33.370 32.600 0.174 0.000 2.994 434 M HN 0.830 nan 8.290 nan 0.000 0.374 435 N N 1.905 120.688 118.700 0.139 0.000 2.237 435 N HA -0.109 4.631 4.740 0.000 0.000 0.222 435 N C 0.465 176.113 175.510 0.230 0.000 1.311 435 N CA 0.232 53.374 53.050 0.154 0.000 0.880 435 N CB 0.291 38.847 38.487 0.115 0.000 1.106 435 N HN 0.553 nan 8.380 nan 0.000 0.435 436 Y N 0.325 120.669 120.300 0.073 0.000 2.207 436 Y HA -0.213 4.337 4.550 0.000 0.000 0.287 436 Y C 1.614 177.601 175.900 0.146 0.000 1.156 436 Y CA 1.855 60.005 58.100 0.083 0.000 1.182 436 Y CB -0.563 37.909 38.460 0.021 0.000 0.979 436 Y HN 0.610 nan 8.280 nan 0.000 0.521 437 N N -0.044 118.697 118.700 0.068 0.000 2.106 437 N HA -0.159 4.581 4.740 0.000 0.000 0.188 437 N C 1.852 177.369 175.510 0.011 0.000 1.029 437 N CA 1.593 54.629 53.050 -0.023 0.000 0.848 437 N CB -0.461 38.036 38.487 0.017 0.000 1.007 437 N HN 0.496 nan 8.380 nan 0.000 0.423 438 Q N -0.440 119.403 119.800 0.071 0.000 2.014 438 Q HA -0.202 4.138 4.340 0.000 0.000 0.207 438 Q C 1.854 177.911 176.000 0.096 0.000 0.993 438 Q CA 1.651 57.499 55.803 0.075 0.000 0.850 438 Q CB -0.436 28.360 28.738 0.096 0.000 0.916 438 Q HN 0.368 nan 8.270 nan 0.000 0.417 439 F N 1.243 121.208 119.950 0.025 0.000 2.115 439 F HA -0.284 4.243 4.527 0.000 0.000 0.300 439 F C 1.864 177.668 175.800 0.006 0.000 1.092 439 F CA 1.495 59.528 58.000 0.056 0.000 1.245 439 F CB -0.225 38.847 39.000 0.119 0.000 0.995 439 F HN 0.013 nan 8.300 nan 0.000 0.481 440 L N -0.107 121.193 121.223 0.129 0.000 2.093 440 L HA -0.212 4.128 4.340 0.000 0.000 0.208 440 L C 2.536 179.348 176.870 -0.096 0.000 1.085 440 L CA 1.812 56.637 54.840 -0.024 0.000 0.755 440 L CB -0.738 41.218 42.059 -0.172 0.000 0.904 440 L HN 0.248 nan 8.230 nan 0.000 0.435 441 E N 0.193 120.348 120.200 -0.074 0.000 2.118 441 E HA -0.280 4.070 4.350 0.000 0.000 0.195 441 E C 2.164 178.709 176.600 -0.092 0.000 0.992 441 E CA 1.133 57.490 56.400 -0.072 0.000 0.804 441 E CB 0.016 29.691 29.700 -0.041 0.000 0.741 441 E HN 0.267 nan 8.360 nan 0.000 0.458 442 L N 1.512 122.666 121.223 -0.115 0.000 2.046 442 L HA -0.161 4.179 4.340 0.000 0.000 0.208 442 L C 2.124 178.912 176.870 -0.138 0.000 1.077 442 L CA 2.089 56.858 54.840 -0.118 0.000 0.747 442 L CB -0.531 41.431 42.059 -0.161 0.000 0.896 442 L HN 0.155 nan 8.230 nan 0.000 0.432 443 E N -0.722 119.330 120.200 -0.248 0.000 2.106 443 E HA -0.260 4.090 4.350 0.000 0.000 0.192 443 E C 2.218 178.643 176.600 -0.291 0.000 0.984 443 E CA 0.994 57.191 56.400 -0.338 0.000 0.806 443 E CB -0.029 29.494 29.700 -0.296 0.000 0.750 443 E HN 0.526 nan 8.360 nan 0.000 0.458 444 K N -0.069 120.214 120.400 -0.195 0.000 2.025 444 K HA -0.070 4.250 4.320 0.000 0.000 0.207 444 K C 0.589 177.100 176.600 -0.149 0.000 1.049 444 K CA 1.606 57.791 56.287 -0.169 0.000 0.933 444 K CB 0.111 32.535 32.500 -0.126 0.000 0.714 444 K HN 0.122 nan 8.250 nan 0.000 0.438 445 T N -0.544 113.942 114.554 -0.114 0.000 3.378 445 T HA 0.315 4.665 4.350 0.000 0.000 0.359 445 T C -0.776 173.892 174.700 -0.054 0.000 1.815 445 T CA -0.781 61.269 62.100 -0.083 0.000 1.509 445 T CB 0.567 69.398 68.868 -0.061 0.000 1.049 445 T HN -0.026 nan 8.240 nan 0.000 0.705 446 K N 3.028 123.396 120.400 -0.052 0.000 1.895 446 K HA 0.001 4.321 4.320 0.000 0.000 0.229 446 K C 0.175 176.801 176.600 0.045 0.000 1.161 446 K CA 0.384 56.689 56.287 0.029 0.000 1.288 446 K CB -0.260 32.284 32.500 0.073 0.000 0.962 446 K HN 0.760 nan 8.250 nan 0.000 0.326 447 Q N 2.867 122.687 119.800 0.034 0.000 2.616 447 Q HA 0.246 4.586 4.340 0.000 0.000 0.254 447 Q C -1.845 174.166 176.000 0.018 0.000 0.975 447 Q CA -0.592 55.227 55.803 0.026 0.000 0.976 447 Q CB 0.929 29.672 28.738 0.009 0.000 1.594 447 Q HN 0.353 nan 8.270 nan 0.000 0.425 448 L N 2.035 123.271 121.223 0.022 0.000 2.279 448 L HA 0.750 5.090 4.340 0.000 0.000 0.262 448 L C -0.463 176.420 176.870 0.021 0.000 1.019 448 L CA -1.085 53.766 54.840 0.019 0.000 0.823 448 L CB 2.337 44.407 42.059 0.019 0.000 1.358 448 L HN 0.635 nan 8.230 nan 0.000 0.432 449 R N 0.992 121.506 120.500 0.022 0.000 2.534 449 R HA 0.613 4.953 4.340 0.000 0.000 0.301 449 R C -1.701 174.619 176.300 0.034 0.000 0.961 449 R CA -0.634 55.482 56.100 0.026 0.000 0.871 449 R CB 1.533 31.846 30.300 0.022 0.000 1.170 449 R HN 0.525 nan 8.270 nan 0.000 0.446 450 L N 4.345 125.595 121.223 0.044 0.000 2.301 450 L HA 0.322 4.662 4.340 0.000 0.000 0.278 450 L C -0.915 175.997 176.870 0.071 0.000 1.022 450 L CA -0.626 54.248 54.840 0.056 0.000 0.854 450 L CB 1.551 43.647 42.059 0.061 0.000 1.226 450 L HN 0.471 nan 8.230 nan 0.000 0.429 451 D N 2.335 122.773 120.400 0.064 0.000 2.347 451 D HA 0.261 4.901 4.640 0.000 0.000 0.235 451 D C -0.043 176.308 176.300 0.084 0.000 1.149 451 D CA 0.034 54.075 54.000 0.068 0.000 0.850 451 D CB 1.475 42.305 40.800 0.050 0.000 1.061 451 D HN 0.322 nan 8.370 nan 0.000 0.487 452 T N 1.512 116.130 114.554 0.108 0.000 2.895 452 T HA 0.375 4.725 4.350 0.000 0.000 0.283 452 T C 0.310 175.060 174.700 0.084 0.000 1.014 452 T CA -0.992 61.182 62.100 0.124 0.000 1.037 452 T CB 1.677 70.660 68.868 0.192 0.000 1.006 452 T HN 0.315 nan 8.240 nan 0.000 0.468 453 D N 1.158 121.582 120.400 0.039 0.000 2.530 453 D HA 0.157 4.797 4.640 0.000 0.000 0.282 453 D C 0.152 176.345 176.300 -0.179 0.000 1.204 453 D CA -0.715 53.262 54.000 -0.037 0.000 1.093 453 D CB 0.588 41.359 40.800 -0.048 0.000 1.154 453 D HN 0.453 nan 8.370 nan 0.000 0.593 454 Q N -0.843 118.758 119.800 -0.331 0.000 2.182 454 Q HA 0.235 4.575 4.340 0.000 0.000 0.270 454 Q C -0.127 175.368 176.000 -0.842 0.000 0.861 454 Q CA -0.214 55.092 55.803 -0.829 0.000 1.098 454 Q CB 1.181 29.669 28.738 -0.417 0.000 1.188 454 Q HN 0.258 nan 8.270 nan 0.000 0.464 455 V N 1.741 121.360 119.914 -0.490 0.000 2.743 455 V HA 0.080 4.200 4.120 0.000 0.000 0.356 455 V C -0.400 175.623 176.094 -0.119 0.000 1.594 455 V CA 0.114 62.281 62.300 -0.222 0.000 1.652 455 V CB -1.144 30.629 31.823 -0.084 0.000 1.389 455 V HN 0.243 nan 8.190 nan 0.000 0.514 456 Y N 0.994 121.329 120.300 0.058 0.000 2.335 456 Y HA 0.474 5.024 4.550 0.000 0.000 0.348 456 Y C 1.515 177.532 175.900 0.195 0.000 1.280 456 Y CA -0.075 58.069 58.100 0.075 0.000 1.504 456 Y CB 0.311 38.746 38.460 -0.040 0.000 1.366 456 Y HN 0.401 nan 8.280 nan 0.000 0.621 457 G N 0.052 109.108 108.800 0.427 0.000 3.022 457 G HA2 0.179 4.139 3.960 0.000 0.000 0.157 457 G HA3 0.179 4.139 3.960 0.000 0.000 0.157 457 G C -0.811 174.275 174.900 0.311 0.000 1.468 457 G CA -0.984 44.299 45.100 0.305 0.000 1.058 457 G HN 0.693 nan 8.290 nan 0.000 0.581 458 N N -1.044 117.763 118.700 0.179 0.000 2.445 458 N HA 0.423 5.163 4.740 0.000 0.000 0.264 458 N C -0.656 174.861 175.510 0.010 0.000 1.227 458 N CA -0.303 52.774 53.050 0.045 0.000 0.963 458 N CB 1.464 39.951 38.487 0.000 0.000 1.188 458 N HN 0.183 nan 8.380 nan 0.000 0.491 459 I N 0.951 121.403 120.570 -0.197 0.000 2.412 459 I HA 0.338 4.508 4.170 0.000 0.000 0.296 459 I C -0.057 175.962 176.117 -0.164 0.000 0.987 459 I CA -0.763 60.375 61.300 -0.270 0.000 1.180 459 I CB 1.575 39.183 38.000 -0.653 0.000 1.340 459 I HN 0.477 nan 8.210 nan 0.000 0.455 460 A N 4.587 127.346 122.820 -0.102 0.000 2.302 460 A HA 0.577 4.897 4.320 0.000 0.000 0.295 460 A C 0.197 177.798 177.584 0.027 0.000 1.235 460 A CA -0.310 51.617 52.037 -0.183 0.000 0.876 460 A CB -0.092 18.622 19.000 -0.476 0.000 1.133 460 A HN 0.747 nan 8.150 nan 0.000 0.533 461 T N -0.082 114.484 114.554 0.020 0.000 2.945 461 T HA 0.545 4.895 4.350 0.000 0.000 0.286 461 T C -0.579 174.226 174.700 0.175 0.000 1.025 461 T CA -0.518 61.664 62.100 0.137 0.000 1.039 461 T CB 1.036 69.959 68.868 0.093 0.000 1.068 461 T HN 0.504 nan 8.240 nan 0.000 0.497 462 Y N 2.337 122.710 120.300 0.121 0.000 2.350 462 Y HA 0.413 4.963 4.550 0.000 0.000 0.340 462 Y C 0.154 176.124 175.900 0.117 0.000 1.006 462 Y CA -1.076 57.062 58.100 0.063 0.000 1.166 462 Y CB 0.778 39.233 38.460 -0.009 0.000 1.168 462 Y HN 0.750 nan 8.280 nan 0.000 0.502 463 N N 6.070 124.507 118.700 -0.438 0.000 2.406 463 N HA 0.032 4.772 4.740 0.000 0.000 0.251 463 N C 0.265 175.492 175.510 -0.471 0.000 1.069 463 N CA 0.180 53.066 53.050 -0.273 0.000 0.947 463 N CB 0.058 38.432 38.487 -0.189 0.000 1.111 463 N HN 0.825 nan 8.380 nan 0.000 0.497 464 F N 1.489 121.297 119.950 -0.237 0.000 2.373 464 F HA -0.119 4.408 4.527 0.000 0.000 0.300 464 F C 1.846 177.602 175.800 -0.073 0.000 1.080 464 F CA 0.740 58.703 58.000 -0.062 0.000 1.417 464 F CB 0.483 39.549 39.000 0.110 0.000 1.070 464 F HN 0.487 nan 8.300 nan 0.000 0.546 465 E N -0.034 120.190 120.200 0.041 0.000 2.086 465 E HA -0.100 4.250 4.350 0.000 0.000 0.190 465 E C 1.382 177.963 176.600 -0.032 0.000 0.975 465 E CA 1.283 57.696 56.400 0.022 0.000 0.813 465 E CB -0.602 29.106 29.700 0.015 0.000 0.768 465 E HN 0.531 nan 8.360 nan 0.000 0.457 466 N N -1.347 117.294 118.700 -0.099 0.000 2.159 466 N HA 0.157 4.897 4.740 0.000 0.000 0.217 466 N C 0.980 176.402 175.510 -0.146 0.000 1.223 466 N CA 0.590 53.585 53.050 -0.092 0.000 0.896 466 N CB 0.829 39.274 38.487 -0.070 0.000 1.064 466 N HN 0.123 nan 8.380 nan 0.000 0.518 467 G N 0.598 109.194 108.800 -0.340 0.000 2.160 467 G HA2 -0.347 3.613 3.960 0.000 0.000 0.244 467 G HA3 -0.347 3.613 3.960 0.000 0.000 0.244 467 G C -0.270 174.433 174.900 -0.327 0.000 1.022 467 G CA 0.128 44.929 45.100 -0.498 0.000 0.741 467 G HN 0.622 nan 8.290 nan 0.000 0.508 468 R N 0.118 120.435 120.500 -0.305 0.000 2.265 468 R HA 0.494 4.834 4.340 0.000 0.000 0.314 468 R C 0.191 176.425 176.300 -0.111 0.000 1.053 468 R CA -0.542 55.475 56.100 -0.138 0.000 0.931 468 R CB 0.809 31.050 30.300 -0.098 0.000 1.024 468 R HN 0.067 nan 8.270 nan 0.000 0.457 469 V N 6.099 126.011 119.914 -0.003 0.000 2.372 469 V HA 0.292 4.412 4.120 0.000 0.000 0.261 469 V C 0.459 176.524 176.094 -0.050 0.000 1.055 469 V CA -0.130 62.185 62.300 0.026 0.000 0.930 469 V CB 0.599 32.475 31.823 0.087 0.000 1.031 469 V HN 0.708 nan 8.190 nan 0.000 0.479 470 R N 3.219 123.673 120.500 -0.077 0.000 2.740 470 R HA 0.630 4.970 4.340 0.000 0.000 0.282 470 R C -1.122 175.076 176.300 -0.169 0.000 0.969 470 R CA -0.779 55.252 56.100 -0.115 0.000 0.918 470 R CB 2.236 32.490 30.300 -0.077 0.000 1.175 470 R HN 0.471 nan 8.270 nan 0.000 0.464 471 V N 3.892 123.677 119.914 -0.215 0.000 2.364 471 V HA -0.007 4.113 4.120 0.000 0.000 0.252 471 V C 0.031 176.049 176.094 -0.126 0.000 1.075 471 V CA -0.062 62.100 62.300 -0.230 0.000 1.033 471 V CB 0.243 31.931 31.823 -0.224 0.000 1.116 471 V HN 0.671 nan 8.190 nan 0.000 0.488 472 D N 3.917 124.248 120.400 -0.115 0.000 2.425 472 D HA 0.052 4.692 4.640 0.000 0.000 0.247 472 D C 1.468 177.719 176.300 -0.083 0.000 1.147 472 D CA 0.424 54.371 54.000 -0.088 0.000 0.879 472 D CB 1.572 42.320 40.800 -0.088 0.000 1.179 472 D HN 0.609 nan 8.370 nan 0.000 0.456 473 T N 0.224 114.741 114.554 -0.062 0.000 3.088 473 T HA 0.133 4.483 4.350 0.000 0.000 0.259 473 T C 1.790 176.456 174.700 -0.057 0.000 1.122 473 T CA 0.339 62.410 62.100 -0.048 0.000 1.095 473 T CB 0.014 68.862 68.868 -0.033 0.000 0.930 473 T HN 0.376 nan 8.240 nan 0.000 0.508 474 G N 1.464 110.221 108.800 -0.072 0.000 2.394 474 G HA2 0.039 3.999 3.960 0.000 0.000 0.214 474 G HA3 0.039 3.999 3.960 0.000 0.000 0.214 474 G C 0.743 175.581 174.900 -0.104 0.000 1.176 474 G CA -0.079 44.972 45.100 -0.082 0.000 0.786 474 G HN 0.518 nan 8.290 nan 0.000 0.533 475 S N 1.311 116.930 115.700 -0.135 0.000 2.448 475 S HA 0.324 4.794 4.470 0.000 0.000 0.279 475 S C -0.308 174.175 174.600 -0.194 0.000 1.195 475 S CA -0.517 57.568 58.200 -0.190 0.000 1.051 475 S CB 0.729 63.778 63.200 -0.252 0.000 0.948 475 S HN 0.442 nan 8.310 nan 0.000 0.493 476 N N 1.987 120.594 118.700 -0.155 0.000 2.284 476 N HA 0.185 4.925 4.740 0.000 0.000 0.300 476 N C 0.173 175.661 175.510 -0.036 0.000 1.047 476 N CA -0.690 52.311 53.050 -0.081 0.000 0.821 476 N CB 0.872 39.359 38.487 -0.000 0.000 1.337 476 N HN 0.635 nan 8.380 nan 0.000 0.482 477 W N 1.810 123.156 121.300 0.077 0.000 2.387 477 W HA -0.069 4.591 4.660 0.000 0.000 0.272 477 W C 2.018 178.590 176.519 0.087 0.000 1.224 477 W CA 0.419 57.835 57.345 0.118 0.000 1.210 477 W CB 0.319 29.922 29.460 0.238 0.000 1.125 477 W HN 0.512 nan 8.180 nan 0.000 0.572 478 S N -0.342 115.515 115.700 0.263 0.000 2.496 478 S HA -0.083 4.387 4.470 0.000 0.000 0.224 478 S C 1.257 175.914 174.600 0.095 0.000 0.996 478 S CA 0.720 59.009 58.200 0.149 0.000 0.927 478 S CB -0.116 63.136 63.200 0.086 0.000 0.774 478 S HN 0.364 nan 8.310 nan 0.000 0.524 479 E N 0.293 120.536 120.200 0.071 0.000 2.285 479 E HA 0.001 4.351 4.350 0.000 0.000 0.194 479 E C 1.534 178.158 176.600 0.039 0.000 0.997 479 E CA 0.617 57.033 56.400 0.027 0.000 0.845 479 E CB 0.150 29.839 29.700 -0.017 0.000 0.782 479 E HN 0.251 nan 8.360 nan 0.000 0.491 480 V N 0.482 120.447 119.914 0.085 0.000 2.690 480 V HA -0.072 4.048 4.120 0.000 0.000 0.240 480 V C 2.029 178.207 176.094 0.139 0.000 1.078 480 V CA 0.448 62.809 62.300 0.102 0.000 1.102 480 V CB -0.079 31.807 31.823 0.105 0.000 0.800 480 V HN 0.176 nan 8.190 nan 0.000 0.479 481 L N 0.491 121.839 121.223 0.210 0.000 1.997 481 L HA -0.200 4.140 4.340 0.000 0.000 0.216 481 L C -0.100 176.796 176.870 0.044 0.000 1.074 481 L CA 2.275 57.200 54.840 0.141 0.000 0.763 481 L CB -1.891 40.272 42.059 0.174 0.000 0.890 481 L HN 0.338 nan 8.230 nan 0.000 0.434 482 P HA -0.209 nan 4.420 nan 0.000 0.216 482 P C 1.479 178.788 177.300 0.014 0.000 1.157 482 P CA 1.310 64.424 63.100 0.023 0.000 0.880 482 P CB -0.079 31.637 31.700 0.027 0.000 0.791 483 Q N -0.608 119.207 119.800 0.024 0.000 2.050 483 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 483 Q C 2.365 178.372 176.000 0.011 0.000 0.980 483 Q CA 1.375 57.191 55.803 0.022 0.000 0.840 483 Q CB -1.232 27.526 28.738 0.034 0.000 0.898 483 Q HN 0.359 nan 8.270 nan 0.000 0.424 484 I N 1.177 121.748 120.570 0.002 0.000 2.118 484 I HA -0.357 3.813 4.170 0.000 0.000 0.241 484 I C 2.428 178.499 176.117 -0.076 0.000 1.070 484 I CA 1.585 62.859 61.300 -0.044 0.000 1.327 484 I CB -0.453 37.471 38.000 -0.125 0.000 1.034 484 I HN 0.298 nan 8.210 nan 0.000 0.405 485 Q N 0.128 119.876 119.800 -0.085 0.000 2.291 485 Q HA -0.182 4.159 4.340 0.000 0.000 0.206 485 Q C 1.723 177.712 176.000 -0.019 0.000 0.976 485 Q CA 0.966 56.731 55.803 -0.064 0.000 0.875 485 Q CB -0.019 28.693 28.738 -0.043 0.000 0.927 485 Q HN 0.480 nan 8.270 nan 0.000 0.450 486 E N -0.310 119.886 120.200 -0.007 0.000 2.447 486 E HA -0.021 4.330 4.350 0.000 0.000 0.195 486 E C 1.253 177.861 176.600 0.013 0.000 1.028 486 E CA 0.894 57.299 56.400 0.008 0.000 0.876 486 E CB 0.758 30.464 29.700 0.011 0.000 0.885 486 E HN 0.373 nan 8.360 nan 0.000 0.500 487 T N -1.790 112.771 114.554 0.011 0.000 3.231 487 T HA 0.141 4.491 4.350 0.000 0.000 0.292 487 T C 0.352 175.066 174.700 0.023 0.000 1.001 487 T CA -0.293 61.819 62.100 0.021 0.000 0.920 487 T CB 0.036 68.921 68.868 0.028 0.000 1.140 487 T HN -0.009 nan 8.240 nan 0.000 0.525 488 T N -0.618 113.945 114.554 0.015 0.000 2.906 488 T HA 0.811 5.161 4.350 0.000 0.000 0.295 488 T C -0.470 174.247 174.700 0.029 0.000 1.061 488 T CA -0.755 61.358 62.100 0.021 0.000 1.000 488 T CB 1.752 70.625 68.868 0.007 0.000 1.103 488 T HN 0.389 nan 8.240 nan 0.000 0.486 489 A N 2.332 125.175 122.820 0.039 0.000 2.276 489 A HA 0.618 4.938 4.320 0.000 0.000 0.300 489 A C 0.471 178.093 177.584 0.063 0.000 1.235 489 A CA -0.786 51.284 52.037 0.055 0.000 0.867 489 A CB 0.252 19.288 19.000 0.060 0.000 1.137 489 A HN 0.844 nan 8.150 nan 0.000 0.527 490 R N 3.223 123.764 120.500 0.069 0.000 2.265 490 R HA 0.516 4.856 4.340 0.000 0.000 0.314 490 R C -1.292 175.060 176.300 0.087 0.000 1.053 490 R CA -0.080 56.065 56.100 0.075 0.000 0.931 490 R CB 0.265 30.601 30.300 0.059 0.000 1.024 490 R HN 0.709 nan 8.270 nan 0.000 0.457 491 I N 6.584 127.233 120.570 0.130 0.000 2.466 491 I HA 0.349 4.519 4.170 0.000 0.000 0.289 491 I C -0.300 175.960 176.117 0.238 0.000 1.026 491 I CA -0.769 60.634 61.300 0.170 0.000 1.078 491 I CB 2.047 40.223 38.000 0.294 0.000 1.249 491 I HN 0.471 nan 8.210 nan 0.000 0.429 492 I N 5.963 126.546 120.570 0.022 0.000 2.404 492 I HA 0.447 4.617 4.170 0.000 0.000 0.293 492 I C -1.092 174.924 176.117 -0.168 0.000 0.992 492 I CA -0.666 60.607 61.300 -0.046 0.000 1.149 492 I CB 1.857 39.737 38.000 -0.199 0.000 1.315 492 I HN 0.380 nan 8.210 nan 0.000 0.446 493 F N 6.693 126.348 119.950 -0.492 0.000 2.573 493 F HA 0.387 4.914 4.527 0.000 0.000 0.316 493 F C -0.555 174.959 175.800 -0.476 0.000 1.148 493 F CA -1.080 56.487 58.000 -0.721 0.000 0.940 493 F CB 1.433 39.510 39.000 -1.539 0.000 1.214 493 F HN 0.520 nan 8.300 nan 0.000 0.448 494 N N 3.066 121.213 118.700 -0.921 0.000 2.761 494 N HA 0.246 4.986 4.740 0.000 0.000 0.317 494 N C 0.660 175.646 175.510 -0.873 0.000 1.546 494 N CA -0.042 52.584 53.050 -0.706 0.000 1.015 494 N CB 0.505 38.771 38.487 -0.368 0.000 1.343 494 N HN 0.715 nan 8.380 nan 0.000 0.504 495 G N 0.302 108.128 108.800 -1.623 0.000 2.539 495 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 495 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 495 G C 1.320 175.940 174.900 -0.467 0.000 1.141 495 G CA 0.068 44.487 45.100 -1.136 0.000 0.806 495 G HN 0.410 nan 8.290 nan 0.000 0.533 496 K N -0.119 120.048 120.400 -0.388 0.000 1.980 496 K HA -0.034 4.286 4.320 0.000 0.000 0.208 496 K C 0.556 177.128 176.600 -0.047 0.000 1.043 496 K CA 1.502 57.759 56.287 -0.051 0.000 0.938 496 K CB 0.177 32.680 32.500 0.005 0.000 0.724 496 K HN 0.038 nan 8.250 nan 0.000 0.438 497 D N -0.661 119.677 120.400 -0.103 0.000 2.636 497 D HA 0.129 4.769 4.640 0.000 0.000 0.270 497 D C -0.321 175.898 176.300 -0.136 0.000 1.430 497 D CA -0.087 53.864 54.000 -0.082 0.000 0.796 497 D CB 1.063 41.840 40.800 -0.039 0.000 1.117 497 D HN 0.099 nan 8.370 nan 0.000 0.480 498 L N -0.802 120.303 121.223 -0.197 0.000 5.174 498 L HA -0.276 4.064 4.340 0.000 0.000 0.420 498 L C -0.238 176.530 176.870 -0.170 0.000 0.973 498 L CA 0.882 55.587 54.840 -0.227 0.000 1.381 498 L CB -2.614 39.259 42.059 -0.310 0.000 1.819 498 L HN 0.137 nan 8.230 nan 0.000 0.645 499 N N 0.448 119.061 118.700 -0.145 0.000 2.518 499 N HA 0.397 5.137 4.740 0.000 0.000 0.266 499 N C 0.372 175.796 175.510 -0.144 0.000 1.196 499 N CA -0.262 52.722 53.050 -0.111 0.000 0.947 499 N CB 0.446 38.892 38.487 -0.068 0.000 1.098 499 N HN 0.212 nan 8.380 nan 0.000 0.450 500 L N 2.072 123.222 121.223 -0.122 0.000 2.407 500 L HA 0.192 4.533 4.340 0.000 0.000 0.282 500 L C -0.605 176.209 176.870 -0.093 0.000 1.110 500 L CA -0.575 54.187 54.840 -0.131 0.000 0.863 500 L CB -0.063 41.932 42.059 -0.107 0.000 1.207 500 L HN 0.246 nan 8.230 nan 0.000 0.454 501 V N 3.242 123.113 119.914 -0.072 0.000 2.407 501 V HA 0.252 4.372 4.120 0.000 0.000 0.278 501 V C 0.195 176.371 176.094 0.137 0.000 1.037 501 V CA -0.685 61.641 62.300 0.044 0.000 0.900 501 V CB 1.550 33.454 31.823 0.135 0.000 0.983 501 V HN 0.717 nan 8.190 nan 0.000 0.459 502 E N 5.552 125.807 120.200 0.093 0.000 2.151 502 E HA 0.558 4.908 4.350 0.000 0.000 0.275 502 E C -0.923 175.743 176.600 0.110 0.000 0.936 502 E CA -0.863 55.604 56.400 0.111 0.000 0.777 502 E CB 1.091 30.811 29.700 0.034 0.000 1.108 502 E HN 0.523 nan 8.360 nan 0.000 0.401 503 R N 3.315 123.901 120.500 0.144 0.000 2.795 503 R HA 0.513 4.853 4.340 0.000 0.000 0.275 503 R C -0.706 175.641 176.300 0.078 0.000 0.981 503 R CA -0.855 55.236 56.100 -0.016 0.000 0.917 503 R CB 1.892 31.919 30.300 -0.456 0.000 1.202 503 R HN 0.619 nan 8.270 nan 0.000 0.469 504 R N 1.562 122.141 120.500 0.131 0.000 2.480 504 R HA 0.538 4.878 4.340 0.000 0.000 0.306 504 R C -0.516 175.817 176.300 0.055 0.000 0.958 504 R CA -0.794 55.372 56.100 0.110 0.000 0.861 504 R CB 1.544 31.914 30.300 0.116 0.000 1.171 504 R HN 0.348 nan 8.270 nan 0.000 0.445 505 I N 1.675 122.261 120.570 0.026 0.000 2.530 505 I HA 0.366 4.536 4.170 0.000 0.000 0.297 505 I C 0.244 176.379 176.117 0.030 0.000 1.011 505 I CA -0.638 60.669 61.300 0.011 0.000 1.107 505 I CB 1.997 39.983 38.000 -0.023 0.000 1.285 505 I HN 0.584 nan 8.210 nan 0.000 0.436 506 A N 4.316 127.162 122.820 0.042 0.000 2.444 506 A HA 0.721 5.041 4.320 0.000 0.000 0.273 506 A C 0.088 177.697 177.584 0.040 0.000 1.136 506 A CA -0.008 52.058 52.037 0.049 0.000 0.799 506 A CB -0.398 18.643 19.000 0.068 0.000 1.081 506 A HN 0.872 nan 8.150 nan 0.000 0.509 507 A N 2.792 125.633 122.820 0.036 0.000 2.380 507 A HA 0.658 4.978 4.320 0.000 0.000 0.315 507 A C -0.234 177.368 177.584 0.029 0.000 1.101 507 A CA -0.560 51.495 52.037 0.030 0.000 0.771 507 A CB 1.067 20.084 19.000 0.029 0.000 1.287 507 A HN 0.986 nan 8.150 nan 0.000 0.436 508 V N 2.423 122.352 119.914 0.025 0.000 2.585 508 V HA 0.086 4.206 4.120 0.000 0.000 0.296 508 V C 0.363 176.469 176.094 0.020 0.000 1.035 508 V CA -0.156 62.158 62.300 0.023 0.000 1.084 508 V CB 0.762 32.597 31.823 0.019 0.000 0.953 508 V HN 0.816 nan 8.190 nan 0.000 0.483 509 N N 6.783 125.495 118.700 0.021 0.000 2.609 509 N HA 0.317 5.058 4.740 0.000 0.000 0.234 509 N C -1.739 173.780 175.510 0.015 0.000 1.001 509 N CA -2.235 50.826 53.050 0.017 0.000 0.926 509 N CB 1.764 40.263 38.487 0.019 0.000 1.130 509 N HN 0.199 nan 8.380 nan 0.000 0.510 510 P HA -0.205 nan 4.420 nan 0.000 0.219 510 P C 0.786 178.092 177.300 0.009 0.000 1.161 510 P CA 1.746 64.851 63.100 0.009 0.000 0.909 510 P CB 0.072 31.775 31.700 0.005 0.000 0.793 511 S N -2.814 112.891 115.700 0.009 0.000 2.701 511 S HA 0.024 4.494 4.470 0.000 0.000 0.220 511 S C 0.470 175.077 174.600 0.011 0.000 0.954 511 S CA -0.053 58.152 58.200 0.009 0.000 0.936 511 S CB -0.658 62.547 63.200 0.008 0.000 0.777 511 S HN 0.080 nan 8.310 nan 0.000 0.518 512 D N 1.235 121.643 120.400 0.013 0.000 2.473 512 D HA 0.320 4.960 4.640 0.000 0.000 0.253 512 D C -2.296 174.014 176.300 0.017 0.000 1.233 512 D CA -2.079 51.930 54.000 0.015 0.000 0.908 512 D CB 2.220 43.031 40.800 0.017 0.000 1.170 512 D HN -0.129 nan 8.370 nan 0.000 0.558 513 P HA -0.194 nan 4.420 nan 0.000 0.214 513 P C 1.714 179.027 177.300 0.021 0.000 1.172 513 P CA 0.617 63.727 63.100 0.017 0.000 0.925 513 P CB 0.281 31.989 31.700 0.014 0.000 0.793 514 L N -0.150 121.087 121.223 0.022 0.000 2.081 514 L HA -0.190 4.150 4.340 0.000 0.000 0.212 514 L C 1.800 178.689 176.870 0.033 0.000 1.080 514 L CA 2.054 56.911 54.840 0.028 0.000 0.754 514 L CB -1.175 40.901 42.059 0.029 0.000 0.893 514 L HN -0.077 nan 8.230 nan 0.000 0.433 515 E N -1.294 118.923 120.200 0.029 0.000 2.435 515 E HA -0.013 4.337 4.350 0.000 0.000 0.195 515 E C 1.881 178.499 176.600 0.030 0.000 1.029 515 E CA 0.985 57.404 56.400 0.032 0.000 0.865 515 E CB -0.210 29.507 29.700 0.028 0.000 0.833 515 E HN 0.519 nan 8.360 nan 0.000 0.510 516 T N 0.185 114.755 114.554 0.026 0.000 3.081 516 T HA -0.001 4.349 4.350 0.000 0.000 0.255 516 T C 1.673 176.390 174.700 0.029 0.000 1.113 516 T CA 0.671 62.786 62.100 0.025 0.000 1.082 516 T CB 0.050 68.929 68.868 0.020 0.000 0.939 516 T HN 0.087 nan 8.240 nan 0.000 0.506 517 T N 1.834 116.407 114.554 0.032 0.000 3.007 517 T HA 0.045 4.395 4.350 0.000 0.000 0.270 517 T C 0.824 175.551 174.700 0.045 0.000 1.107 517 T CA 0.741 62.864 62.100 0.037 0.000 1.118 517 T CB -0.021 68.870 68.868 0.039 0.000 0.889 517 T HN 0.378 nan 8.240 nan 0.000 0.506 518 K N 1.886 122.313 120.400 0.045 0.000 2.237 518 K HA 0.274 4.595 4.320 0.000 0.000 0.270 518 K C -2.640 173.989 176.600 0.049 0.000 1.015 518 K CA -1.866 54.452 56.287 0.052 0.000 0.949 518 K CB 0.235 32.766 32.500 0.052 0.000 0.976 518 K HN -0.037 nan 8.250 nan 0.000 0.472 519 P HA -0.070 nan 4.420 nan 0.000 0.267 519 P C -0.988 176.333 177.300 0.035 0.000 1.200 519 P CA 0.158 63.286 63.100 0.048 0.000 0.772 519 P CB 0.408 32.144 31.700 0.060 0.000 0.855 520 D N 2.187 122.601 120.400 0.024 0.000 2.425 520 D HA 0.159 4.799 4.640 0.000 0.000 0.247 520 D C 0.051 176.356 176.300 0.009 0.000 1.147 520 D CA 0.545 54.554 54.000 0.014 0.000 0.879 520 D CB 0.382 41.187 40.800 0.007 0.000 1.179 520 D HN 0.185 nan 8.370 nan 0.000 0.456 521 M N 2.018 121.622 119.600 0.007 0.000 2.243 521 M HA 0.209 4.689 4.480 0.000 0.000 0.324 521 M C -0.620 175.675 176.300 -0.009 0.000 1.031 521 M CA -0.492 54.807 55.300 -0.001 0.000 0.949 521 M CB 1.654 34.257 32.600 0.005 0.000 1.615 521 M HN 0.259 nan 8.290 nan 0.000 0.430 522 T N 2.206 116.748 114.554 -0.019 0.000 2.902 522 T HA 0.373 4.723 4.350 0.000 0.000 0.283 522 T C 0.856 175.540 174.700 -0.025 0.000 1.009 522 T CA -0.933 61.152 62.100 -0.025 0.000 1.051 522 T CB 1.115 69.963 68.868 -0.032 0.000 0.999 522 T HN 0.778 nan 8.240 nan 0.000 0.474 523 L N 1.795 123.004 121.223 -0.022 0.000 2.051 523 L HA -0.098 4.242 4.340 0.000 0.000 0.214 523 L C 2.531 179.377 176.870 -0.039 0.000 1.076 523 L CA 2.079 56.914 54.840 -0.008 0.000 0.758 523 L CB -0.747 41.313 42.059 0.001 0.000 0.890 523 L HN 0.932 nan 8.230 nan 0.000 0.433 524 K N -0.977 119.388 120.400 -0.059 0.000 2.057 524 K HA -0.238 4.082 4.320 0.000 0.000 0.206 524 K C 2.092 178.653 176.600 -0.065 0.000 1.050 524 K CA 1.589 57.829 56.287 -0.079 0.000 0.935 524 K CB -0.094 32.368 32.500 -0.064 0.000 0.715 524 K HN 0.315 nan 8.250 nan 0.000 0.439 525 E N 0.279 120.448 120.200 -0.051 0.000 2.208 525 E HA -0.027 4.324 4.350 0.000 0.000 0.193 525 E C 1.534 178.095 176.600 -0.064 0.000 0.988 525 E CA 1.071 57.438 56.400 -0.054 0.000 0.828 525 E CB -0.035 29.632 29.700 -0.055 0.000 0.763 525 E HN 0.414 nan 8.360 nan 0.000 0.478 526 A N 0.165 122.953 122.820 -0.053 0.000 1.877 526 A HA -0.139 4.181 4.320 0.000 0.000 0.216 526 A C 1.929 179.501 177.584 -0.019 0.000 1.186 526 A CA 1.215 53.221 52.037 -0.052 0.000 0.620 526 A CB -0.631 18.359 19.000 -0.017 0.000 0.822 526 A HN 0.296 nan 8.150 nan 0.000 0.443 527 L N -0.074 121.149 121.223 -0.001 0.000 2.187 527 L HA -0.148 4.192 4.340 0.000 0.000 0.213 527 L C 2.289 179.316 176.870 0.261 0.000 1.100 527 L CA 1.848 56.743 54.840 0.092 0.000 0.765 527 L CB -0.615 41.234 42.059 -0.350 0.000 0.904 527 L HN 0.382 nan 8.230 nan 0.000 0.437 528 K N -0.426 120.038 120.400 0.106 0.000 2.116 528 K HA -0.002 4.318 4.320 0.000 0.000 0.203 528 K C 1.886 178.499 176.600 0.021 0.000 1.052 528 K CA 1.480 57.831 56.287 0.106 0.000 0.952 528 K CB -0.076 32.446 32.500 0.036 0.000 0.729 528 K HN 0.434 nan 8.250 nan 0.000 0.446 529 I N -3.435 117.090 120.570 -0.076 0.000 3.603 529 I HA 0.193 4.363 4.170 0.000 0.000 0.297 529 I C 1.865 177.865 176.117 -0.194 0.000 1.269 529 I CA 0.387 61.579 61.300 -0.181 0.000 1.361 529 I CB 0.294 38.045 38.000 -0.415 0.000 1.063 529 I HN -0.125 nan 8.210 nan 0.000 0.448 530 A N 0.838 123.536 122.820 -0.203 0.000 1.963 530 A HA 0.311 4.631 4.320 0.000 0.000 0.207 530 A C 1.585 178.845 177.584 -0.540 0.000 1.243 530 A CA 0.601 52.377 52.037 -0.433 0.000 0.728 530 A CB -0.446 18.192 19.000 -0.605 0.000 0.895 530 A HN 0.405 nan 8.150 nan 0.000 0.467 531 F N -1.578 118.392 119.950 0.033 0.000 2.712 531 F HA 0.423 4.950 4.527 0.000 0.000 0.297 531 F C 1.683 177.529 175.800 0.077 0.000 1.114 531 F CA 0.501 58.531 58.000 0.050 0.000 1.305 531 F CB 0.800 39.771 39.000 -0.049 0.000 1.086 531 F HN 0.357 nan 8.300 nan 0.000 0.599 532 G N 0.089 108.999 108.800 0.184 0.000 2.148 532 G HA2 -0.215 3.745 3.960 0.000 0.000 0.157 532 G HA3 -0.215 3.745 3.960 0.000 0.000 0.157 532 G C 0.046 174.947 174.900 0.002 0.000 1.012 532 G CA -0.855 44.282 45.100 0.062 0.000 0.677 532 G HN 0.074 nan 8.290 nan 0.000 0.506 533 F N 1.810 121.820 119.950 0.100 0.000 2.545 533 F HA 0.432 4.959 4.527 0.000 0.000 0.348 533 F C 1.068 176.879 175.800 0.018 0.000 1.163 533 F CA 0.950 58.987 58.000 0.063 0.000 1.331 533 F CB 0.643 39.650 39.000 0.012 0.000 1.138 533 F HN 0.470 nan 8.300 nan 0.000 0.602 534 N N -0.251 118.574 118.700 0.209 0.000 2.732 534 N HA 0.313 5.053 4.740 0.000 0.000 0.259 534 N C -1.947 173.635 175.510 0.120 0.000 1.402 534 N CA -1.199 51.921 53.050 0.118 0.000 0.829 534 N CB 1.121 39.639 38.487 0.051 0.000 1.495 534 N HN 0.527 nan 8.380 nan 0.000 0.511 535 E N -0.302 119.946 120.200 0.080 0.000 2.969 535 E HA 0.301 4.651 4.350 0.000 0.000 0.213 535 E C -1.979 174.656 176.600 0.058 0.000 1.107 535 E CA -1.518 54.927 56.400 0.075 0.000 1.007 535 E CB 1.142 30.877 29.700 0.059 0.000 1.326 535 E HN 0.452 nan 8.360 nan 0.000 0.432 536 P HA -0.132 nan 4.420 nan 0.000 0.217 536 P C 0.008 177.334 177.300 0.043 0.000 1.150 536 P CA 1.133 64.259 63.100 0.044 0.000 0.832 536 P CB 0.207 31.932 31.700 0.042 0.000 0.787 537 N N -1.851 116.879 118.700 0.050 0.000 2.416 537 N HA 0.284 5.024 4.740 0.000 0.000 0.267 537 N C 0.760 176.297 175.510 0.046 0.000 1.294 537 N CA 0.367 53.444 53.050 0.045 0.000 0.891 537 N CB 0.612 39.127 38.487 0.046 0.000 1.238 537 N HN 0.019 nan 8.380 nan 0.000 0.508 538 G N 1.074 109.902 108.800 0.047 0.000 2.328 538 G HA2 -0.337 3.623 3.960 0.000 0.000 0.256 538 G HA3 -0.337 3.623 3.960 0.000 0.000 0.256 538 G C -0.034 174.899 174.900 0.056 0.000 1.014 538 G CA 0.074 45.201 45.100 0.045 0.000 0.620 538 G HN 0.450 nan 8.290 nan 0.000 0.530 539 N N 0.695 119.435 118.700 0.068 0.000 2.422 539 N HA 0.522 5.262 4.740 0.000 0.000 0.264 539 N C -0.034 175.544 175.510 0.114 0.000 1.063 539 N CA -0.718 52.385 53.050 0.089 0.000 0.959 539 N CB 1.477 40.019 38.487 0.093 0.000 1.087 539 N HN 0.286 nan 8.380 nan 0.000 0.483 540 L N 2.843 124.139 121.223 0.123 0.000 2.461 540 L HA 0.131 4.471 4.340 0.000 0.000 0.272 540 L C -0.061 176.961 176.870 0.253 0.000 1.197 540 L CA 0.671 55.603 54.840 0.153 0.000 0.836 540 L CB 0.175 42.283 42.059 0.082 0.000 1.105 540 L HN 0.715 nan 8.230 nan 0.000 0.477 541 Q N 2.682 122.710 119.800 0.379 0.000 2.721 541 Q HA 0.185 4.525 4.340 0.000 0.000 0.282 541 Q C -1.248 175.076 176.000 0.540 0.000 0.932 541 Q CA -0.817 55.277 55.803 0.486 0.000 0.816 541 Q CB 0.690 29.606 28.738 0.296 0.000 1.506 541 Q HN 0.524 nan 8.270 nan 0.000 0.399 542 Y N 1.629 122.097 120.300 0.281 0.000 3.173 542 Y HA 0.223 4.773 4.550 0.000 0.000 0.210 542 Y C 0.207 176.108 175.900 0.003 0.000 0.894 542 Y CA 0.709 58.698 58.100 -0.184 0.000 0.986 542 Y CB 0.589 38.925 38.460 -0.206 0.000 1.094 542 Y HN 0.678 nan 8.280 nan 0.000 0.463 543 Q N 0.743 120.495 119.800 -0.081 0.000 2.771 543 Q HA 0.296 4.636 4.340 0.000 0.000 0.239 543 Q C 0.203 176.255 176.000 0.087 0.000 1.231 543 Q CA 0.309 56.042 55.803 -0.117 0.000 1.056 543 Q CB 0.375 29.013 28.738 -0.168 0.000 1.284 543 Q HN 0.973 nan 8.270 nan 0.000 0.558 544 G N 2.041 110.896 108.800 0.092 0.000 2.179 544 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 544 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 544 G C 0.021 175.018 174.900 0.162 0.000 0.977 544 G CA -0.102 45.062 45.100 0.107 0.000 0.641 544 G HN 0.398 nan 8.290 nan 0.000 0.533 545 K N 1.139 121.701 120.400 0.269 0.000 2.293 545 K HA 0.308 4.628 4.320 0.000 0.000 0.267 545 K C -0.411 176.450 176.600 0.435 0.000 1.010 545 K CA -0.769 55.714 56.287 0.326 0.000 0.875 545 K CB 1.365 34.127 32.500 0.437 0.000 1.106 545 K HN 0.258 nan 8.250 nan 0.000 0.450 546 D N 2.600 123.181 120.400 0.302 0.000 2.400 546 D HA -0.065 4.575 4.640 0.000 0.000 0.238 546 D C 1.060 177.652 176.300 0.486 0.000 1.157 546 D CA -0.101 54.093 54.000 0.324 0.000 0.889 546 D CB 0.938 41.860 40.800 0.203 0.000 1.199 546 D HN 0.368 nan 8.370 nan 0.000 0.436 547 I N 2.918 123.779 120.570 0.485 0.000 2.657 547 I HA -0.250 3.920 4.170 0.000 0.000 0.261 547 I C 2.227 178.773 176.117 0.715 0.000 1.212 547 I CA 1.733 63.377 61.300 0.573 0.000 1.453 547 I CB -0.564 37.616 38.000 0.300 0.000 1.092 547 I HN 0.559 nan 8.210 nan 0.000 0.452 548 T N -2.826 112.022 114.554 0.489 0.000 2.995 548 T HA -0.071 4.279 4.350 0.000 0.000 0.269 548 T C 1.428 176.234 174.700 0.176 0.000 1.091 548 T CA 0.952 63.207 62.100 0.259 0.000 1.128 548 T CB -0.581 68.287 68.868 0.001 0.000 0.891 548 T HN 0.509 nan 8.240 nan 0.000 0.492 549 E N 0.251 120.531 120.200 0.132 0.000 2.512 549 E HA 0.234 4.584 4.350 0.000 0.000 0.195 549 E C -0.632 175.751 176.600 -0.361 0.000 1.083 549 E CA -0.020 56.288 56.400 -0.152 0.000 0.873 549 E CB -0.097 29.434 29.700 -0.282 0.000 0.897 549 E HN 0.561 nan 8.360 nan 0.000 0.514 550 F N -0.081 120.021 119.950 0.253 0.000 2.618 550 F HA 0.388 4.915 4.527 0.000 0.000 0.332 550 F C -0.054 175.885 175.800 0.231 0.000 1.061 550 F CA -1.367 56.752 58.000 0.198 0.000 0.974 550 F CB 1.520 40.610 39.000 0.150 0.000 1.310 550 F HN -0.289 nan 8.300 nan 0.000 0.491 551 D N 0.339 120.916 120.400 0.294 0.000 2.629 551 D HA 0.404 5.045 4.640 0.000 0.000 0.250 551 D C -1.436 174.876 176.300 0.022 0.000 1.126 551 D CA -0.333 53.819 54.000 0.255 0.000 0.852 551 D CB 0.945 41.865 40.800 0.199 0.000 1.335 551 D HN 0.119 nan 8.370 nan 0.000 0.518 552 F N 2.408 122.363 119.950 0.008 0.000 2.410 552 F HA 0.414 4.941 4.527 0.000 0.000 0.348 552 F C 0.968 176.524 175.800 -0.407 0.000 1.106 552 F CA -0.348 57.495 58.000 -0.261 0.000 1.163 552 F CB 0.857 39.749 39.000 -0.179 0.000 1.129 552 F HN 0.124 nan 8.300 nan 0.000 0.516 553 N N 3.433 121.797 118.700 -0.560 0.000 2.225 553 N HA 0.543 5.283 4.740 0.000 0.000 0.298 553 N C -1.565 173.515 175.510 -0.716 0.000 1.076 553 N CA -0.512 52.266 53.050 -0.454 0.000 0.792 553 N CB 2.370 40.756 38.487 -0.169 0.000 1.498 553 N HN 0.293 nan 8.380 nan 0.000 0.474 554 F N -0.223 119.778 119.950 0.084 0.000 2.603 554 F HA 0.273 4.800 4.527 0.000 0.000 0.317 554 F C 0.343 176.178 175.800 0.058 0.000 1.066 554 F CA -1.099 56.944 58.000 0.072 0.000 0.941 554 F CB 1.014 40.052 39.000 0.064 0.000 1.291 554 F HN 0.375 nan 8.300 nan 0.000 0.472 555 D N -0.144 120.401 120.400 0.241 0.000 2.398 555 D HA 0.095 4.735 4.640 0.000 0.000 0.247 555 D C 0.706 177.088 176.300 0.135 0.000 1.227 555 D CA -0.332 53.757 54.000 0.148 0.000 0.980 555 D CB 0.483 41.350 40.800 0.112 0.000 1.106 555 D HN 0.651 nan 8.370 nan 0.000 0.493 556 Q N -0.587 119.265 119.800 0.086 0.000 2.077 556 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 556 Q C 1.973 178.001 176.000 0.046 0.000 0.989 556 Q CA 1.850 57.690 55.803 0.061 0.000 0.853 556 Q CB -0.169 28.594 28.738 0.042 0.000 0.907 556 Q HN 0.493 nan 8.270 nan 0.000 0.418 557 Q N -0.221 119.606 119.800 0.046 0.000 1.985 557 Q HA -0.164 4.176 4.340 0.000 0.000 0.207 557 Q C 2.194 178.205 176.000 0.017 0.000 0.996 557 Q CA 2.289 58.110 55.803 0.030 0.000 0.851 557 Q CB -0.745 28.014 28.738 0.036 0.000 0.921 557 Q HN 0.315 nan 8.270 nan 0.000 0.418 558 T N 0.115 114.697 114.554 0.047 0.000 2.699 558 T HA -0.232 4.118 4.350 0.000 0.000 0.268 558 T C 1.966 176.600 174.700 -0.110 0.000 1.036 558 T CA 1.399 63.508 62.100 0.016 0.000 1.147 558 T CB -0.567 68.397 68.868 0.160 0.000 0.862 558 T HN 0.293 nan 8.240 nan 0.000 0.446 559 S N 0.374 116.056 115.700 -0.030 0.000 2.359 559 S HA -0.217 4.253 4.470 0.000 0.000 0.222 559 S C 2.234 176.757 174.600 -0.127 0.000 1.038 559 S CA 1.357 59.500 58.200 -0.096 0.000 1.051 559 S CB -0.392 62.841 63.200 0.054 0.000 0.944 559 S HN 0.380 nan 8.310 nan 0.000 0.433 560 Q N 1.295 121.059 119.800 -0.060 0.000 2.045 560 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 560 Q C 2.207 178.158 176.000 -0.081 0.000 0.991 560 Q CA 1.493 57.263 55.803 -0.055 0.000 0.851 560 Q CB -1.243 27.479 28.738 -0.026 0.000 0.911 560 Q HN 0.586 nan 8.270 nan 0.000 0.418 561 N N 1.008 119.658 118.700 -0.084 0.000 2.018 561 N HA -0.161 4.580 4.740 0.000 0.000 0.196 561 N C 1.748 177.176 175.510 -0.135 0.000 1.043 561 N CA 1.354 54.350 53.050 -0.090 0.000 0.856 561 N CB -0.225 38.219 38.487 -0.072 0.000 1.042 561 N HN 0.172 nan 8.380 nan 0.000 0.423 562 I N 1.394 121.829 120.570 -0.225 0.000 2.208 562 I HA -0.255 3.915 4.170 0.000 0.000 0.245 562 I C 2.452 178.442 176.117 -0.212 0.000 1.097 562 I CA 1.137 62.261 61.300 -0.292 0.000 1.363 562 I CB -1.104 36.543 38.000 -0.587 0.000 1.051 562 I HN 0.368 nan 8.210 nan 0.000 0.413 563 K N 1.368 121.661 120.400 -0.179 0.000 2.057 563 K HA -0.198 4.122 4.320 0.000 0.000 0.207 563 K C 1.785 178.335 176.600 -0.084 0.000 1.049 563 K CA 1.748 57.967 56.287 -0.113 0.000 0.931 563 K CB -0.039 32.413 32.500 -0.081 0.000 0.714 563 K HN 0.221 nan 8.250 nan 0.000 0.440 564 N N 1.031 119.684 118.700 -0.077 0.000 2.289 564 N HA -0.140 4.600 4.740 0.000 0.000 0.184 564 N C 1.662 177.137 175.510 -0.059 0.000 1.016 564 N CA 1.151 54.167 53.050 -0.057 0.000 0.872 564 N CB -0.054 38.404 38.487 -0.048 0.000 0.973 564 N HN 0.413 nan 8.380 nan 0.000 0.433 565 Q N 0.300 120.054 119.800 -0.077 0.000 2.020 565 Q HA 0.066 4.406 4.340 0.000 0.000 0.198 565 Q C 2.073 178.032 176.000 -0.069 0.000 0.974 565 Q CA 0.676 56.435 55.803 -0.073 0.000 0.829 565 Q CB -0.243 28.441 28.738 -0.091 0.000 0.894 565 Q HN 0.328 nan 8.270 nan 0.000 0.433 566 L N 0.678 121.851 121.223 -0.084 0.000 2.263 566 L HA -0.233 4.107 4.340 0.000 0.000 0.216 566 L C 2.399 179.240 176.870 -0.048 0.000 1.111 566 L CA 0.804 55.602 54.840 -0.070 0.000 0.773 566 L CB -0.604 41.407 42.059 -0.079 0.000 0.906 566 L HN 0.240 nan 8.230 nan 0.000 0.439 567 A N 0.305 123.098 122.820 -0.046 0.000 1.840 567 A HA -0.168 4.152 4.320 0.000 0.000 0.214 567 A C 2.017 179.584 177.584 -0.028 0.000 1.198 567 A CA 1.185 53.203 52.037 -0.033 0.000 0.608 567 A CB -0.411 18.570 19.000 -0.032 0.000 0.839 567 A HN 0.432 nan 8.150 nan 0.000 0.443 568 E N -0.329 119.852 120.200 -0.030 0.000 2.515 568 E HA 0.023 4.373 4.350 0.000 0.000 0.201 568 E C 1.029 177.614 176.600 -0.025 0.000 1.071 568 E CA 0.244 56.629 56.400 -0.025 0.000 0.880 568 E CB -0.132 29.553 29.700 -0.025 0.000 0.828 568 E HN 0.560 nan 8.360 nan 0.000 0.540 569 L N 0.169 121.375 121.223 -0.029 0.000 2.664 569 L HA 0.108 4.448 4.340 0.000 0.000 0.233 569 L C 0.030 176.887 176.870 -0.022 0.000 1.113 569 L CA -0.190 54.633 54.840 -0.027 0.000 0.896 569 L CB 0.239 42.276 42.059 -0.037 0.000 1.163 569 L HN 0.040 nan 8.230 nan 0.000 0.497 570 N N -0.026 118.662 118.700 -0.020 0.000 2.713 570 N HA -0.186 4.554 4.740 0.000 0.000 0.251 570 N C 0.061 175.563 175.510 -0.013 0.000 1.117 570 N CA 1.099 54.140 53.050 -0.015 0.000 0.770 570 N CB -1.179 37.302 38.487 -0.011 0.000 1.137 570 N HN 0.379 nan 8.380 nan 0.000 0.566 571 A N -0.467 122.342 122.820 -0.018 0.000 2.312 571 A HA 0.665 4.985 4.320 0.000 0.000 0.326 571 A C 1.361 178.938 177.584 -0.013 0.000 1.172 571 A CA 0.263 52.291 52.037 -0.014 0.000 0.821 571 A CB 0.837 19.825 19.000 -0.020 0.000 1.166 571 A HN 0.290 nan 8.150 nan 0.000 0.493 572 T N -1.169 113.384 114.554 -0.002 0.000 3.023 572 T HA 0.098 4.448 4.350 0.000 0.000 0.249 572 T C 0.487 175.198 174.700 0.018 0.000 1.050 572 T CA 0.511 62.614 62.100 0.004 0.000 1.088 572 T CB -0.177 68.696 68.868 0.008 0.000 0.946 572 T HN 0.494 nan 8.240 nan 0.000 0.480 573 N N 0.941 119.658 118.700 0.027 0.000 2.476 573 N HA 0.344 5.084 4.740 0.000 0.000 0.257 573 N C 0.393 175.942 175.510 0.064 0.000 0.970 573 N CA -0.833 52.258 53.050 0.068 0.000 0.938 573 N CB 1.067 39.597 38.487 0.071 0.000 1.144 573 N HN 0.260 nan 8.380 nan 0.000 0.500 574 I N 3.351 123.947 120.570 0.044 0.000 2.756 574 I HA -0.182 3.988 4.170 0.000 0.000 0.262 574 I C 0.454 176.467 176.117 -0.173 0.000 1.225 574 I CA 1.044 62.270 61.300 -0.122 0.000 1.472 574 I CB 0.083 37.913 38.000 -0.284 0.000 1.094 574 I HN 0.601 nan 8.210 nan 0.000 0.454 575 Y N 0.510 120.733 120.300 -0.128 0.000 2.509 575 Y HA -0.178 4.372 4.550 0.000 0.000 0.293 575 Y C 2.700 178.573 175.900 -0.045 0.000 1.133 575 Y CA 1.418 59.469 58.100 -0.080 0.000 1.283 575 Y CB -0.285 38.175 38.460 -0.000 0.000 1.001 575 Y HN 0.327 nan 8.280 nan 0.000 0.555 576 T N -3.058 111.553 114.554 0.094 0.000 2.939 576 T HA -0.058 4.292 4.350 0.000 0.000 0.254 576 T C 1.388 176.090 174.700 0.003 0.000 1.041 576 T CA 0.863 62.993 62.100 0.049 0.000 1.142 576 T CB -0.924 67.968 68.868 0.041 0.000 0.874 576 T HN 0.113 nan 8.240 nan 0.000 0.452 577 V N 0.069 119.968 119.914 -0.026 0.000 3.350 577 V HA 0.420 4.540 4.120 0.000 0.000 0.354 577 V C 1.750 177.797 176.094 -0.078 0.000 1.257 577 V CA -0.225 62.047 62.300 -0.046 0.000 1.323 577 V CB -1.196 30.597 31.823 -0.051 0.000 1.201 577 V HN 0.167 nan 8.190 nan 0.000 0.447 578 L N 2.773 123.944 121.223 -0.086 0.000 2.083 578 L HA -0.061 4.279 4.340 0.000 0.000 0.209 578 L C 2.083 178.902 176.870 -0.084 0.000 1.083 578 L CA 2.217 56.984 54.840 -0.122 0.000 0.752 578 L CB -0.512 41.475 42.059 -0.121 0.000 0.899 578 L HN 0.731 nan 8.230 nan 0.000 0.433 579 D N -2.265 118.101 120.400 -0.056 0.000 2.336 579 D HA -0.083 4.557 4.640 0.000 0.000 0.229 579 D C 1.314 177.590 176.300 -0.041 0.000 1.061 579 D CA 0.493 54.467 54.000 -0.044 0.000 0.875 579 D CB -0.170 40.612 40.800 -0.030 0.000 0.904 579 D HN 0.302 nan 8.370 nan 0.000 0.525 580 K N -0.198 120.173 120.400 -0.049 0.000 2.402 580 K HA 0.176 4.496 4.320 0.000 0.000 0.203 580 K C 0.062 176.630 176.600 -0.053 0.000 1.077 580 K CA -0.458 55.803 56.287 -0.044 0.000 1.051 580 K CB 1.300 33.776 32.500 -0.039 0.000 0.907 580 K HN 0.086 nan 8.250 nan 0.000 0.554 581 I N 3.116 123.645 120.570 -0.069 0.000 2.396 581 I HA 0.070 4.240 4.170 0.000 0.000 0.289 581 I C 0.155 176.241 176.117 -0.053 0.000 1.056 581 I CA -0.159 61.094 61.300 -0.077 0.000 1.365 581 I CB 0.379 38.313 38.000 -0.109 0.000 1.407 581 I HN -0.161 nan 8.210 nan 0.000 0.509 582 K N 7.280 127.652 120.400 -0.046 0.000 2.234 582 K HA 0.462 4.782 4.320 0.000 0.000 0.282 582 K C -0.328 176.260 176.600 -0.020 0.000 1.039 582 K CA -0.584 55.686 56.287 -0.028 0.000 0.928 582 K CB 1.446 33.932 32.500 -0.024 0.000 1.039 582 K HN 0.483 nan 8.250 nan 0.000 0.470 583 L N 3.699 124.920 121.223 -0.004 0.000 2.290 583 L HA 0.214 4.554 4.340 0.000 0.000 0.284 583 L C 0.344 177.222 176.870 0.014 0.000 1.078 583 L CA -0.542 54.306 54.840 0.013 0.000 0.815 583 L CB 0.582 42.657 42.059 0.027 0.000 1.162 583 L HN 0.459 nan 8.230 nan 0.000 0.435 584 N N 1.316 120.025 118.700 0.016 0.000 2.502 584 N HA 0.547 5.287 4.740 0.000 0.000 0.280 584 N C -0.172 175.354 175.510 0.027 0.000 1.223 584 N CA -0.534 52.526 53.050 0.017 0.000 0.966 584 N CB 1.163 39.657 38.487 0.011 0.000 1.203 584 N HN 0.632 nan 8.380 nan 0.000 0.565 585 A N 0.109 122.945 122.820 0.025 0.000 2.445 585 A HA 0.281 4.601 4.320 0.000 0.000 0.242 585 A C 0.373 177.976 177.584 0.031 0.000 1.075 585 A CA 0.060 52.114 52.037 0.028 0.000 0.777 585 A CB -0.211 18.804 19.000 0.025 0.000 1.013 585 A HN 0.779 nan 8.150 nan 0.000 0.493 586 K N -0.733 119.688 120.400 0.035 0.000 3.553 586 K HA -0.152 4.169 4.320 0.000 0.000 0.303 586 K C -0.026 176.608 176.600 0.056 0.000 1.327 586 K CA 1.324 57.635 56.287 0.040 0.000 0.983 586 K CB -1.777 30.743 32.500 0.034 0.000 1.275 586 K HN 0.772 nan 8.250 nan 0.000 0.453 587 M N 1.598 121.236 119.600 0.063 0.000 2.239 587 M HA 0.061 4.541 4.480 0.000 0.000 0.348 587 M C -0.209 176.159 176.300 0.112 0.000 1.239 587 M CA 0.528 55.883 55.300 0.092 0.000 1.114 587 M CB 0.366 33.023 32.600 0.095 0.000 1.641 587 M HN 0.020 nan 8.290 nan 0.000 0.453 588 N N 4.586 123.373 118.700 0.144 0.000 2.407 588 N HA 0.608 5.348 4.740 0.000 0.000 0.277 588 N C -1.291 174.314 175.510 0.158 0.000 0.995 588 N CA -0.255 52.877 53.050 0.137 0.000 0.903 588 N CB 1.361 39.932 38.487 0.140 0.000 1.218 588 N HN 0.491 nan 8.380 nan 0.000 0.487 589 I N 1.379 121.999 120.570 0.084 0.000 2.545 589 I HA 0.409 4.579 4.170 0.000 0.000 0.292 589 I C -1.092 174.935 176.117 -0.149 0.000 1.040 589 I CA -1.038 60.241 61.300 -0.034 0.000 1.068 589 I CB 2.272 40.319 38.000 0.078 0.000 1.251 589 I HN 0.168 nan 8.210 nan 0.000 0.424 590 L N 7.565 128.608 121.223 -0.299 0.000 2.342 590 L HA 0.565 4.905 4.340 0.000 0.000 0.276 590 L C -1.106 175.551 176.870 -0.354 0.000 0.997 590 L CA -0.284 54.399 54.840 -0.262 0.000 0.838 590 L CB 1.001 42.952 42.059 -0.181 0.000 1.224 590 L HN 0.305 nan 8.230 nan 0.000 0.416 591 I N 5.544 125.913 120.570 -0.335 0.000 2.339 591 I HA 0.539 4.709 4.170 0.000 0.000 0.290 591 I C -0.074 175.970 176.117 -0.122 0.000 0.994 591 I CA -0.373 60.723 61.300 -0.340 0.000 1.191 591 I CB 1.183 38.907 38.000 -0.460 0.000 1.343 591 I HN 0.692 nan 8.210 nan 0.000 0.458 592 R N 2.371 122.837 120.500 -0.057 0.000 2.740 592 R HA 0.468 4.808 4.340 0.000 0.000 0.273 592 R C -0.921 175.538 176.300 0.265 0.000 0.998 592 R CA -0.923 55.154 56.100 -0.039 0.000 0.900 592 R CB 1.734 31.768 30.300 -0.443 0.000 1.223 592 R HN 0.367 nan 8.270 nan 0.000 0.466 593 D N 1.625 122.214 120.400 0.314 0.000 2.472 593 D HA -0.044 4.596 4.640 0.000 0.000 0.248 593 D C 0.310 176.772 176.300 0.270 0.000 1.174 593 D CA 0.474 54.613 54.000 0.231 0.000 0.883 593 D CB 1.137 42.101 40.800 0.274 0.000 1.149 593 D HN 0.598 nan 8.370 nan 0.000 0.488 594 K N 3.036 123.473 120.400 0.062 0.000 2.515 594 K HA -0.037 4.283 4.320 0.000 0.000 0.196 594 K C 1.582 178.172 176.600 -0.016 0.000 1.038 594 K CA 0.494 56.826 56.287 0.074 0.000 0.967 594 K CB 0.289 32.800 32.500 0.018 0.000 0.780 594 K HN 0.356 nan 8.250 nan 0.000 0.483 595 R N -0.810 119.620 120.500 -0.116 0.000 2.200 595 R HA 0.054 4.394 4.340 0.000 0.000 0.208 595 R C -0.040 175.851 176.300 -0.681 0.000 1.033 595 R CA 0.388 56.219 56.100 -0.448 0.000 1.000 595 R CB 0.200 30.078 30.300 -0.703 0.000 0.906 595 R HN -0.022 nan 8.270 nan 0.000 0.462 596 F N -0.538 119.239 119.950 -0.289 0.000 2.483 596 F HA 0.317 4.844 4.527 0.000 0.000 0.329 596 F C 0.506 175.884 175.800 -0.703 0.000 1.064 596 F CA -1.118 56.551 58.000 -0.551 0.000 0.986 596 F CB 0.916 39.570 39.000 -0.576 0.000 1.218 596 F HN -0.134 nan 8.300 nan 0.000 0.484 597 H N -0.331 118.579 119.070 -0.266 0.000 2.481 597 H HA 0.441 4.997 4.556 0.000 0.000 0.339 597 H C -1.380 173.663 175.328 -0.474 0.000 1.131 597 H CA -0.488 55.415 56.048 -0.242 0.000 1.301 597 H CB 0.870 30.576 29.762 -0.094 0.000 1.476 597 H HN 0.444 nan 8.280 nan 0.000 0.529 598 Y N 0.715 121.121 120.300 0.176 0.000 2.485 598 Y HA 0.151 4.701 4.550 0.000 0.000 0.345 598 Y C 0.217 176.153 175.900 0.060 0.000 0.998 598 Y CA -1.082 57.072 58.100 0.090 0.000 1.059 598 Y CB 1.225 39.721 38.460 0.060 0.000 1.234 598 Y HN 0.746 nan 8.280 nan 0.000 0.461 599 D N 0.639 121.149 120.400 0.183 0.000 2.399 599 D HA 0.143 4.783 4.640 0.000 0.000 0.288 599 D C 1.309 177.656 176.300 0.078 0.000 1.197 599 D CA -0.326 53.731 54.000 0.095 0.000 1.081 599 D CB 0.223 41.056 40.800 0.055 0.000 1.139 599 D HN 0.521 nan 8.370 nan 0.000 0.554 600 R N -0.733 119.791 120.500 0.039 0.000 2.075 600 R HA -0.044 4.296 4.340 0.000 0.000 0.232 600 R C 0.627 176.933 176.300 0.010 0.000 1.126 600 R CA 1.045 57.155 56.100 0.018 0.000 0.963 600 R CB -0.161 30.141 30.300 0.003 0.000 0.858 600 R HN 0.356 nan 8.270 nan 0.000 0.435 601 N N 1.298 120.011 118.700 0.021 0.000 2.276 601 N HA 0.010 4.750 4.740 0.000 0.000 0.212 601 N C -0.653 174.879 175.510 0.037 0.000 1.127 601 N CA 0.118 53.178 53.050 0.015 0.000 0.834 601 N CB 0.203 38.698 38.487 0.013 0.000 1.014 601 N HN 0.233 nan 8.380 nan 0.000 0.491 602 N N 0.756 119.493 118.700 0.060 0.000 2.727 602 N HA -0.175 4.566 4.740 0.000 0.000 0.251 602 N C -0.956 174.637 175.510 0.138 0.000 1.040 602 N CA 0.614 53.707 53.050 0.072 0.000 0.712 602 N CB -1.165 37.309 38.487 -0.022 0.000 0.912 602 N HN 0.382 nan 8.380 nan 0.000 0.545 603 I N 0.316 121.002 120.570 0.194 0.000 2.433 603 I HA 0.427 4.597 4.170 0.000 0.000 0.292 603 I C 0.820 177.033 176.117 0.161 0.000 1.001 603 I CA -0.873 60.517 61.300 0.151 0.000 1.119 603 I CB 1.808 39.841 38.000 0.055 0.000 1.289 603 I HN 0.122 nan 8.210 nan 0.000 0.438 604 A N 5.416 128.270 122.820 0.056 0.000 2.515 604 A HA 0.313 4.633 4.320 0.000 0.000 0.263 604 A C 0.794 178.310 177.584 -0.113 0.000 1.096 604 A CA 0.022 51.931 52.037 -0.214 0.000 0.769 604 A CB -0.047 18.701 19.000 -0.420 0.000 1.040 604 A HN 0.799 nan 8.150 nan 0.000 0.505 605 V N 0.423 120.288 119.914 -0.081 0.000 3.398 605 V HA 0.664 4.784 4.120 0.000 0.000 0.298 605 V C 0.591 176.706 176.094 0.034 0.000 1.496 605 V CA 0.622 62.916 62.300 -0.011 0.000 1.044 605 V CB -0.488 31.338 31.823 0.005 0.000 0.880 605 V HN 1.545 nan 8.190 nan 0.000 0.443 606 G N -0.833 108.004 108.800 0.061 0.000 2.427 606 G HA2 0.883 4.843 3.960 0.000 0.000 0.306 606 G HA3 0.883 4.843 3.960 0.000 0.000 0.306 606 G C -1.195 173.700 174.900 -0.008 0.000 1.280 606 G CA 0.252 45.428 45.100 0.127 0.000 0.837 606 G HN 1.313 nan 8.290 nan 0.000 0.482 607 A N -1.107 121.645 122.820 -0.112 0.000 2.511 607 A HA 0.695 5.016 4.320 0.000 0.000 0.293 607 A C -1.815 175.643 177.584 -0.210 0.000 1.098 607 A CA -0.569 51.161 52.037 -0.512 0.000 0.643 607 A CB 0.698 19.445 19.000 -0.423 0.000 1.302 607 A HN 0.582 nan 8.150 nan 0.000 0.446 608 D N 0.645 120.906 120.400 -0.232 0.000 2.339 608 D HA 0.251 4.891 4.640 0.000 0.000 0.245 608 D C 0.800 177.087 176.300 -0.022 0.000 1.115 608 D CA -0.129 53.855 54.000 -0.026 0.000 0.917 608 D CB 0.960 41.727 40.800 -0.055 0.000 1.192 608 D HN 0.581 nan 8.370 nan 0.000 0.428 609 E N 0.319 120.528 120.200 0.015 0.000 2.204 609 E HA -0.108 4.242 4.350 0.000 0.000 0.195 609 E C 1.589 178.195 176.600 0.010 0.000 0.990 609 E CA 0.755 57.164 56.400 0.016 0.000 0.821 609 E CB 0.084 29.794 29.700 0.016 0.000 0.750 609 E HN 0.257 nan 8.360 nan 0.000 0.477 610 S N 0.455 116.151 115.700 -0.006 0.000 2.423 610 S HA -0.088 4.382 4.470 0.000 0.000 0.231 610 S C 2.130 176.717 174.600 -0.022 0.000 1.014 610 S CA 0.606 58.801 58.200 -0.009 0.000 0.965 610 S CB 0.060 63.250 63.200 -0.018 0.000 0.785 610 S HN 0.064 nan 8.310 nan 0.000 0.495 611 V N 0.954 120.835 119.914 -0.056 0.000 2.300 611 V HA -0.054 4.066 4.120 0.000 0.000 0.241 611 V C 2.309 178.385 176.094 -0.030 0.000 1.034 611 V CA 1.088 63.333 62.300 -0.092 0.000 1.021 611 V CB -0.781 30.914 31.823 -0.212 0.000 0.662 611 V HN 0.312 nan 8.190 nan 0.000 0.458 612 V N 0.093 120.006 119.914 -0.002 0.000 2.332 612 V HA -0.314 3.806 4.120 0.000 0.000 0.248 612 V C 2.482 178.695 176.094 0.198 0.000 1.055 612 V CA 2.149 64.509 62.300 0.100 0.000 1.038 612 V CB -0.782 31.092 31.823 0.085 0.000 0.651 612 V HN 0.530 nan 8.190 nan 0.000 0.450 613 K N -0.152 120.323 120.400 0.124 0.000 2.009 613 K HA -0.249 4.071 4.320 0.000 0.000 0.210 613 K C 2.227 178.922 176.600 0.158 0.000 1.049 613 K CA 1.790 58.161 56.287 0.141 0.000 0.929 613 K CB -0.281 32.269 32.500 0.084 0.000 0.714 613 K HN 0.327 nan 8.250 nan 0.000 0.440 614 E N 1.043 121.297 120.200 0.089 0.000 2.267 614 E HA -0.135 4.215 4.350 0.000 0.000 0.197 614 E C 1.358 177.993 176.600 0.058 0.000 0.998 614 E CA 1.197 57.633 56.400 0.061 0.000 0.830 614 E CB -0.128 29.582 29.700 0.018 0.000 0.751 614 E HN 0.321 nan 8.360 nan 0.000 0.491 615 A N -0.773 122.090 122.820 0.073 0.000 2.235 615 A HA -0.037 4.283 4.320 0.000 0.000 0.208 615 A C 0.521 177.984 177.584 -0.202 0.000 1.172 615 A CA 0.758 52.769 52.037 -0.043 0.000 0.786 615 A CB -0.436 18.532 19.000 -0.055 0.000 0.804 615 A HN 0.315 nan 8.150 nan 0.000 0.479 616 H N -2.005 117.109 119.070 0.073 0.000 2.549 616 H HA 0.246 4.802 4.556 0.000 0.000 0.253 616 H C 1.376 176.754 175.328 0.083 0.000 1.170 616 H CA 0.008 56.108 56.048 0.086 0.000 0.943 616 H CB 0.260 30.096 29.762 0.124 0.000 1.849 616 H HN 0.501 nan 8.280 nan 0.000 0.603 617 R N 1.011 121.587 120.500 0.128 0.000 2.062 617 R HA -0.007 4.333 4.340 0.000 0.000 0.231 617 R C 0.092 176.446 176.300 0.090 0.000 1.136 617 R CA 0.894 57.056 56.100 0.102 0.000 0.948 617 R CB 0.149 30.488 30.300 0.064 0.000 0.845 617 R HN 0.274 nan 8.270 nan 0.000 0.430 618 E N 1.658 121.892 120.200 0.057 0.000 2.271 618 E HA 0.014 4.364 4.350 0.000 0.000 0.255 618 E C -1.113 175.519 176.600 0.053 0.000 1.177 618 E CA -0.010 56.416 56.400 0.043 0.000 0.946 618 E CB 1.007 30.717 29.700 0.018 0.000 1.009 618 E HN 0.106 nan 8.360 nan 0.000 0.451 619 V N 6.443 126.397 119.914 0.068 0.000 2.288 619 V HA 0.024 4.144 4.120 0.000 0.000 0.266 619 V C 1.301 177.417 176.094 0.035 0.000 1.048 619 V CA -0.362 61.976 62.300 0.064 0.000 0.842 619 V CB 0.551 32.457 31.823 0.137 0.000 1.064 619 V HN 0.627 nan 8.190 nan 0.000 0.472 620 I N 2.718 123.291 120.570 0.006 0.000 2.110 620 I HA -0.021 4.149 4.170 0.000 0.000 0.236 620 I C 1.043 177.157 176.117 -0.005 0.000 1.068 620 I CA 1.443 62.742 61.300 -0.002 0.000 1.333 620 I CB -0.488 37.503 38.000 -0.015 0.000 1.054 620 I HN 0.687 nan 8.210 nan 0.000 0.402 621 N N 0.304 118.989 118.700 -0.025 0.000 2.430 621 N HA 0.194 4.934 4.740 0.000 0.000 0.290 621 N C -1.379 174.101 175.510 -0.050 0.000 1.063 621 N CA -0.138 52.897 53.050 -0.026 0.000 0.883 621 N CB 1.657 40.122 38.487 -0.037 0.000 1.465 621 N HN -0.149 nan 8.380 nan 0.000 0.493 622 S N 1.350 117.048 115.700 -0.003 0.000 2.457 622 S HA 0.643 5.113 4.470 0.000 0.000 0.289 622 S C -0.651 173.971 174.600 0.038 0.000 1.163 622 S CA -0.510 57.700 58.200 0.015 0.000 1.078 622 S CB 0.765 64.061 63.200 0.161 0.000 0.987 622 S HN 0.583 nan 8.310 nan 0.000 0.482 623 S N 1.016 116.734 115.700 0.030 0.000 2.579 623 S HA 0.475 4.946 4.470 0.000 0.000 0.272 623 S C 0.869 175.564 174.600 0.159 0.000 1.141 623 S CA -0.322 57.916 58.200 0.063 0.000 0.843 623 S CB 1.325 64.533 63.200 0.013 0.000 1.122 623 S HN 0.734 nan 8.310 nan 0.000 0.468 624 T N -0.223 114.425 114.554 0.155 0.000 3.148 624 T HA 0.268 4.618 4.350 0.000 0.000 0.253 624 T C 0.674 175.532 174.700 0.264 0.000 1.134 624 T CA 0.687 62.913 62.100 0.210 0.000 1.051 624 T CB -0.285 68.659 68.868 0.128 0.000 0.959 624 T HN 0.667 nan 8.240 nan 0.000 0.525 625 E N -0.037 120.271 120.200 0.181 0.000 2.465 625 E HA 0.458 4.808 4.350 0.000 0.000 0.209 625 E C 0.956 177.513 176.600 -0.072 0.000 0.951 625 E CA -0.092 56.389 56.400 0.136 0.000 0.997 625 E CB 1.077 30.830 29.700 0.087 0.000 1.025 625 E HN 0.625 nan 8.360 nan 0.000 0.500 626 G N 0.523 109.082 108.800 -0.400 0.000 2.315 626 G HA2 0.376 4.336 3.960 0.000 0.000 0.294 626 G HA3 0.376 4.336 3.960 0.000 0.000 0.294 626 G C -1.965 172.428 174.900 -0.846 0.000 1.300 626 G CA -0.969 43.427 45.100 -1.174 0.000 0.843 626 G HN -0.030 nan 8.290 nan 0.000 0.527 627 L N -0.177 120.531 121.223 -0.859 0.000 2.354 627 L HA 0.719 5.059 4.340 0.000 0.000 0.269 627 L C -1.031 175.710 176.870 -0.215 0.000 1.005 627 L CA -1.072 53.459 54.840 -0.516 0.000 0.819 627 L CB 2.106 43.775 42.059 -0.651 0.000 1.311 627 L HN 0.471 nan 8.230 nan 0.000 0.423 628 L N 4.339 125.495 121.223 -0.112 0.000 2.316 628 L HA 0.611 4.951 4.340 0.000 0.000 0.280 628 L C -1.054 175.785 176.870 -0.053 0.000 1.006 628 L CA -0.007 54.822 54.840 -0.018 0.000 0.836 628 L CB 0.957 43.011 42.059 -0.008 0.000 1.221 628 L HN 0.380 nan 8.230 nan 0.000 0.418 629 L N 3.406 124.602 121.223 -0.045 0.000 2.323 629 L HA 0.593 4.933 4.340 0.000 0.000 0.265 629 L C -0.480 176.380 176.870 -0.018 0.000 1.012 629 L CA -0.930 53.896 54.840 -0.024 0.000 0.820 629 L CB 1.980 44.039 42.059 0.001 0.000 1.334 629 L HN 0.481 nan 8.230 nan 0.000 0.427 630 N N 1.721 120.410 118.700 -0.018 0.000 2.501 630 N HA 0.559 5.299 4.740 0.000 0.000 0.245 630 N C -1.300 174.175 175.510 -0.058 0.000 0.974 630 N CA -0.230 52.805 53.050 -0.026 0.000 0.941 630 N CB 0.569 39.047 38.487 -0.015 0.000 1.122 630 N HN 0.440 nan 8.380 nan 0.000 0.507 631 I N 0.864 121.390 120.570 -0.073 0.000 2.441 631 I HA 0.298 4.468 4.170 0.000 0.000 0.295 631 I C 0.136 176.213 176.117 -0.067 0.000 0.994 631 I CA -1.079 60.139 61.300 -0.136 0.000 1.144 631 I CB 1.475 39.361 38.000 -0.191 0.000 1.314 631 I HN 0.219 nan 8.210 nan 0.000 0.445 632 D N 5.315 125.677 120.400 -0.062 0.000 2.548 632 D HA -0.038 4.602 4.640 0.000 0.000 0.231 632 D C 0.838 177.145 176.300 0.013 0.000 1.142 632 D CA 0.305 54.299 54.000 -0.009 0.000 0.866 632 D CB 1.137 41.944 40.800 0.010 0.000 1.190 632 D HN 0.390 nan 8.370 nan 0.000 0.469 633 K N 1.819 122.233 120.400 0.024 0.000 2.288 633 K HA -0.070 4.251 4.320 0.000 0.000 0.201 633 K C 1.047 177.667 176.600 0.032 0.000 1.048 633 K CA 0.660 56.963 56.287 0.026 0.000 0.956 633 K CB 0.096 32.608 32.500 0.020 0.000 0.746 633 K HN 0.400 nan 8.250 nan 0.000 0.461 634 D N 0.950 121.386 120.400 0.059 0.000 2.091 634 D HA -0.074 4.566 4.640 0.000 0.000 0.199 634 D C 1.940 178.332 176.300 0.154 0.000 0.980 634 D CA 0.702 54.751 54.000 0.083 0.000 0.831 634 D CB 0.063 40.982 40.800 0.199 0.000 0.987 634 D HN 0.011 nan 8.370 nan 0.000 0.460 635 I N 1.607 122.301 120.570 0.207 0.000 2.179 635 I HA -0.217 3.953 4.170 0.000 0.000 0.242 635 I C 2.378 178.585 176.117 0.149 0.000 1.088 635 I CA 0.895 62.330 61.300 0.225 0.000 1.357 635 I CB -0.944 37.121 38.000 0.109 0.000 1.051 635 I HN 0.128 nan 8.210 nan 0.000 0.409 636 R N 1.520 122.078 120.500 0.097 0.000 2.341 636 R HA -0.114 4.226 4.340 0.000 0.000 0.213 636 R C 1.684 178.025 176.300 0.069 0.000 1.082 636 R CA 0.928 57.087 56.100 0.099 0.000 1.017 636 R CB -0.377 29.976 30.300 0.089 0.000 0.860 636 R HN 0.308 nan 8.270 nan 0.000 0.473 637 K N 1.189 121.612 120.400 0.039 0.000 2.296 637 K HA 0.019 4.339 4.320 0.000 0.000 0.200 637 K C 1.819 178.416 176.600 -0.006 0.000 1.048 637 K CA 1.188 57.471 56.287 -0.007 0.000 0.966 637 K CB 0.117 32.570 32.500 -0.078 0.000 0.754 637 K HN 0.482 nan 8.250 nan 0.000 0.466 638 I N -1.866 118.723 120.570 0.031 0.000 3.956 638 I HA 0.143 4.313 4.170 0.000 0.000 0.333 638 I C -0.392 175.746 176.117 0.036 0.000 1.302 638 I CA -0.359 60.963 61.300 0.037 0.000 1.122 638 I CB 0.273 38.331 38.000 0.097 0.000 1.013 638 I HN -0.214 nan 8.210 nan 0.000 0.405 639 L N 1.218 122.462 121.223 0.034 0.000 2.312 639 L HA 0.320 4.660 4.340 0.000 0.000 0.281 639 L C 1.426 178.287 176.870 -0.014 0.000 1.070 639 L CA 0.354 55.183 54.840 -0.018 0.000 0.805 639 L CB 1.404 43.440 42.059 -0.039 0.000 1.174 639 L HN 0.132 nan 8.230 nan 0.000 0.434 640 S N 1.148 116.826 115.700 -0.035 0.000 2.483 640 S HA 0.478 4.948 4.470 0.000 0.000 0.221 640 S C 0.569 175.198 174.600 0.050 0.000 1.030 640 S CA 0.558 58.783 58.200 0.042 0.000 0.925 640 S CB 0.153 63.383 63.200 0.051 0.000 0.795 640 S HN 0.923 nan 8.310 nan 0.000 0.511 641 G N -0.938 107.809 108.800 -0.090 0.000 2.317 641 G HA2 0.416 4.376 3.960 0.000 0.000 0.293 641 G HA3 0.416 4.376 3.960 0.000 0.000 0.293 641 G C -2.206 172.513 174.900 -0.302 0.000 1.287 641 G CA -0.819 44.248 45.100 -0.056 0.000 0.850 641 G HN 0.207 nan 8.290 nan 0.000 0.515 642 Y N -1.013 119.339 120.300 0.085 0.000 2.536 642 Y HA 0.769 5.319 4.550 0.000 0.000 0.347 642 Y C 0.283 176.244 175.900 0.102 0.000 1.000 642 Y CA -0.809 57.340 58.100 0.082 0.000 1.051 642 Y CB 2.517 41.007 38.460 0.051 0.000 1.259 642 Y HN 0.419 nan 8.280 nan 0.000 0.468 643 I N 3.016 123.744 120.570 0.264 0.000 2.418 643 I HA 0.421 4.591 4.170 0.000 0.000 0.287 643 I C -1.198 174.997 176.117 0.130 0.000 1.008 643 I CA -0.907 60.514 61.300 0.202 0.000 1.104 643 I CB 1.466 39.603 38.000 0.229 0.000 1.264 643 I HN 0.235 nan 8.210 nan 0.000 0.438 644 V N 6.061 126.018 119.914 0.072 0.000 2.483 644 V HA 0.547 4.667 4.120 0.000 0.000 0.295 644 V C -0.140 175.903 176.094 -0.085 0.000 1.035 644 V CA -0.467 61.792 62.300 -0.069 0.000 0.896 644 V CB 1.521 33.269 31.823 -0.124 0.000 0.986 644 V HN 0.889 nan 8.190 nan 0.000 0.447 645 E N 4.198 124.304 120.200 -0.155 0.000 2.433 645 E HA 0.722 5.072 4.350 0.000 0.000 0.278 645 E C -1.763 174.759 176.600 -0.130 0.000 0.976 645 E CA -1.028 55.315 56.400 -0.096 0.000 0.793 645 E CB 2.471 32.169 29.700 -0.003 0.000 1.311 645 E HN 0.489 nan 8.360 nan 0.000 0.460 646 I N 0.991 121.503 120.570 -0.098 0.000 2.433 646 I HA 0.326 4.496 4.170 0.000 0.000 0.292 646 I C -0.600 175.449 176.117 -0.113 0.000 1.001 646 I CA -0.721 60.515 61.300 -0.106 0.000 1.119 646 I CB 1.946 39.880 38.000 -0.111 0.000 1.289 646 I HN 0.607 nan 8.210 nan 0.000 0.438 647 E N 4.796 124.938 120.200 -0.096 0.000 2.141 647 E HA 0.323 4.673 4.350 0.000 0.000 0.259 647 E C -0.316 176.216 176.600 -0.114 0.000 0.883 647 E CA -0.331 56.018 56.400 -0.086 0.000 0.744 647 E CB 1.070 30.752 29.700 -0.029 0.000 1.150 647 E HN 0.773 nan 8.360 nan 0.000 0.420 648 D N 1.979 122.233 120.400 -0.244 0.000 2.390 648 D HA -0.079 4.561 4.640 0.000 0.000 0.236 648 D C 1.383 177.705 176.300 0.037 0.000 1.189 648 D CA 0.478 54.300 54.000 -0.296 0.000 0.887 648 D CB 0.355 40.962 40.800 -0.322 0.000 1.198 648 D HN 0.611 nan 8.370 nan 0.000 0.444 649 T N -2.767 111.933 114.554 0.243 0.000 2.802 649 T HA -0.217 4.133 4.350 0.000 0.000 0.269 649 T C 0.736 175.481 174.700 0.074 0.000 1.062 649 T CA 1.915 64.114 62.100 0.165 0.000 1.133 649 T CB -0.012 68.951 68.868 0.159 0.000 0.852 649 T HN 0.697 nan 8.240 nan 0.000 0.485 650 E N -0.232 119.998 120.200 0.049 0.000 2.923 650 E HA 0.439 4.790 4.350 0.000 0.000 0.266 650 E C 0.668 177.269 176.600 0.001 0.000 1.157 650 E CA 0.100 56.513 56.400 0.022 0.000 0.795 650 E CB 0.283 29.998 29.700 0.025 0.000 1.454 650 E HN 0.386 nan 8.360 nan 0.000 0.386 651 G N 3.459 112.255 108.800 -0.007 0.000 3.079 651 G HA2 -0.267 3.693 3.960 0.000 0.000 0.214 651 G HA3 -0.267 3.693 3.960 0.000 0.000 0.214 651 G C 0.138 175.018 174.900 -0.032 0.000 1.335 651 G CA -0.043 45.048 45.100 -0.015 0.000 0.822 651 G HN 0.488 nan 8.290 nan 0.000 0.545 652 L N 2.678 123.868 121.223 -0.054 0.000 2.628 652 L HA 0.507 4.847 4.340 0.000 0.000 0.274 652 L C 0.699 177.515 176.870 -0.089 0.000 1.209 652 L CA 1.976 56.768 54.840 -0.080 0.000 0.930 652 L CB -0.368 41.619 42.059 -0.120 0.000 1.183 652 L HN 0.947 nan 8.230 nan 0.000 0.492 653 K N 5.007 125.371 120.400 -0.060 0.000 2.238 653 K HA 0.725 5.045 4.320 0.000 0.000 0.239 653 K C -0.636 175.934 176.600 -0.049 0.000 0.987 653 K CA -0.588 55.672 56.287 -0.044 0.000 0.857 653 K CB 1.415 33.911 32.500 -0.006 0.000 1.154 653 K HN 0.776 nan 8.250 nan 0.000 0.439 654 E N 0.445 120.622 120.200 -0.038 0.000 2.883 654 E HA 0.289 4.639 4.350 0.000 0.000 0.355 654 E C -1.708 174.881 176.600 -0.020 0.000 0.939 654 E CA -0.450 55.930 56.400 -0.034 0.000 0.783 654 E CB 1.430 31.095 29.700 -0.058 0.000 1.361 654 E HN 0.364 nan 8.360 nan 0.000 0.413 655 V N 6.258 126.174 119.914 0.004 0.000 2.614 655 V HA 0.162 4.282 4.120 0.000 0.000 0.291 655 V C 1.441 177.540 176.094 0.007 0.000 1.049 655 V CA 0.235 62.546 62.300 0.018 0.000 1.038 655 V CB 1.024 32.872 31.823 0.040 0.000 0.980 655 V HN 0.728 nan 8.190 nan 0.000 0.481 656 I N 3.294 123.868 120.570 0.006 0.000 2.368 656 I HA 0.009 4.179 4.170 0.000 0.000 0.238 656 I C 1.196 177.338 176.117 0.042 0.000 1.076 656 I CA 0.468 61.776 61.300 0.014 0.000 1.397 656 I CB -0.226 37.772 38.000 -0.003 0.000 1.141 656 I HN 0.797 nan 8.210 nan 0.000 0.430 657 N N 1.652 120.393 118.700 0.068 0.000 3.245 657 N HA -0.048 4.692 4.740 0.000 0.000 0.296 657 N C -0.404 175.118 175.510 0.020 0.000 1.254 657 N CA 0.079 53.174 53.050 0.075 0.000 1.190 657 N CB -0.385 38.210 38.487 0.180 0.000 1.460 657 N HN 0.164 nan 8.380 nan 0.000 0.538 658 D N 1.141 121.544 120.400 0.004 0.000 2.801 658 D HA 0.142 4.782 4.640 0.000 0.000 0.232 658 D C -0.536 175.757 176.300 -0.012 0.000 1.128 658 D CA 0.002 54.007 54.000 0.008 0.000 1.003 658 D CB -0.111 40.696 40.800 0.012 0.000 1.110 658 D HN 0.336 nan 8.370 nan 0.000 0.477 659 R N 0.436 120.911 120.500 -0.041 0.000 2.668 659 R HA 0.096 4.436 4.340 0.000 0.000 0.272 659 R C 0.534 176.810 176.300 -0.041 0.000 1.019 659 R CA -0.792 55.272 56.100 -0.060 0.000 0.894 659 R CB 0.942 31.121 30.300 -0.200 0.000 1.228 659 R HN 0.199 nan 8.270 nan 0.000 0.460 660 Y N 0.292 120.578 120.300 -0.023 0.000 2.333 660 Y HA -0.095 4.455 4.550 0.000 0.000 0.290 660 Y C 1.023 176.971 175.900 0.079 0.000 1.144 660 Y CA 1.495 59.612 58.100 0.029 0.000 1.228 660 Y CB -0.061 38.409 38.460 0.016 0.000 0.985 660 Y HN 0.515 nan 8.280 nan 0.000 0.542 661 D N -0.289 119.626 120.400 -0.808 0.000 2.342 661 D HA 0.071 4.711 4.640 0.000 0.000 0.221 661 D C 0.643 176.672 176.300 -0.451 0.000 1.101 661 D CA 0.161 53.758 54.000 -0.670 0.000 0.837 661 D CB -0.274 40.008 40.800 -0.862 0.000 0.938 661 D HN 0.543 nan 8.370 nan 0.000 0.508 662 M N 0.241 119.615 119.600 -0.377 0.000 2.705 662 M HA 0.279 4.759 4.480 0.000 0.000 0.387 662 M C 0.624 176.926 176.300 0.004 0.000 1.204 662 M CA -0.069 54.938 55.300 -0.488 0.000 0.905 662 M CB 0.884 32.964 32.600 -0.867 0.000 1.394 662 M HN -0.096 nan 8.290 nan 0.000 0.515 663 L N -0.714 120.546 121.223 0.061 0.000 2.558 663 L HA 0.084 4.424 4.340 0.000 0.000 0.225 663 L C 1.150 178.137 176.870 0.196 0.000 1.128 663 L CA 0.110 55.040 54.840 0.150 0.000 0.868 663 L CB -0.512 41.625 42.059 0.130 0.000 1.006 663 L HN 0.313 nan 8.230 nan 0.000 0.454 664 N N 1.891 120.714 118.700 0.206 0.000 3.063 664 N HA -0.052 4.688 4.740 0.000 0.000 0.327 664 N C 0.771 176.359 175.510 0.131 0.000 1.225 664 N CA 0.308 53.459 53.050 0.168 0.000 1.184 664 N CB -0.248 38.336 38.487 0.162 0.000 1.438 664 N HN 0.491 nan 8.380 nan 0.000 0.555 665 I N -2.653 117.988 120.570 0.117 0.000 4.147 665 I HA 0.305 4.475 4.170 0.000 0.000 0.329 665 I C -0.288 175.767 176.117 -0.104 0.000 1.424 665 I CA -0.534 60.755 61.300 -0.018 0.000 1.127 665 I CB 0.034 38.042 38.000 0.014 0.000 1.128 665 I HN 0.056 nan 8.210 nan 0.000 0.417 666 S N 0.580 116.278 115.700 -0.003 0.000 2.451 666 S HA 0.674 5.144 4.470 0.000 0.000 0.301 666 S C -0.170 174.424 174.600 -0.010 0.000 1.116 666 S CA -0.468 57.694 58.200 -0.062 0.000 1.093 666 S CB 1.809 65.062 63.200 0.090 0.000 1.017 666 S HN 0.206 nan 8.310 nan 0.000 0.482 667 S N 2.385 118.079 115.700 -0.011 0.000 2.503 667 S HA 0.552 5.022 4.470 0.000 0.000 0.301 667 S C -0.933 173.715 174.600 0.080 0.000 1.087 667 S CA -0.733 57.507 58.200 0.067 0.000 1.042 667 S CB 1.171 64.456 63.200 0.142 0.000 1.043 667 S HN 0.742 nan 8.310 nan 0.000 0.489 668 L N 3.753 125.010 121.223 0.057 0.000 2.264 668 L HA 0.561 4.901 4.340 0.000 0.000 0.287 668 L C 0.636 177.524 176.870 0.029 0.000 1.039 668 L CA -0.120 54.747 54.840 0.044 0.000 0.829 668 L CB -0.101 41.980 42.059 0.036 0.000 1.211 668 L HN 0.799 nan 8.230 nan 0.000 0.427 669 R N 3.463 123.978 120.500 0.024 0.000 2.698 669 R HA 0.122 4.462 4.340 0.000 0.000 0.266 669 R C 0.800 177.097 176.300 -0.005 0.000 1.026 669 R CA 0.612 56.710 56.100 -0.003 0.000 1.102 669 R CB -0.654 29.634 30.300 -0.019 0.000 0.978 669 R HN 0.851 nan 8.270 nan 0.000 0.436 670 Q N -0.066 119.726 119.800 -0.013 0.000 2.329 670 Q HA 0.026 4.366 4.340 0.000 0.000 0.208 670 Q C -0.397 175.595 176.000 -0.013 0.000 0.934 670 Q CA 1.081 56.877 55.803 -0.011 0.000 0.951 670 Q CB 0.106 28.836 28.738 -0.014 0.000 1.017 670 Q HN 0.886 nan 8.270 nan 0.000 0.490 671 D N -1.760 118.631 120.400 -0.015 0.000 2.538 671 D HA 0.267 4.907 4.640 0.000 0.000 0.231 671 D C 1.043 177.337 176.300 -0.011 0.000 1.229 671 D CA 0.209 54.200 54.000 -0.016 0.000 0.828 671 D CB 0.633 41.419 40.800 -0.023 0.000 1.035 671 D HN 0.235 nan 8.370 nan 0.000 0.495 672 G N 0.229 109.025 108.800 -0.006 0.000 2.317 672 G HA2 -0.298 3.662 3.960 0.000 0.000 0.227 672 G HA3 -0.298 3.662 3.960 0.000 0.000 0.227 672 G C 0.280 175.179 174.900 -0.002 0.000 1.042 672 G CA -0.006 45.092 45.100 -0.002 0.000 0.623 672 G HN 0.427 nan 8.290 nan 0.000 0.509 673 K N 1.207 121.604 120.400 -0.005 0.000 2.154 673 K HA 0.568 4.888 4.320 0.000 0.000 0.264 673 K C -0.274 176.333 176.600 0.012 0.000 1.008 673 K CA 0.106 56.391 56.287 -0.003 0.000 0.937 673 K CB 0.990 33.484 32.500 -0.010 0.000 1.002 673 K HN 0.158 nan 8.250 nan 0.000 0.469 674 T N 1.555 116.117 114.554 0.013 0.000 2.859 674 T HA 0.375 4.725 4.350 0.000 0.000 0.281 674 T C -1.080 173.648 174.700 0.046 0.000 1.005 674 T CA -0.569 61.546 62.100 0.025 0.000 1.025 674 T CB 0.483 69.356 68.868 0.010 0.000 0.977 674 T HN 0.361 nan 8.240 nan 0.000 0.458 675 F N 3.349 123.220 119.950 -0.132 0.000 2.467 675 F HA 0.646 5.173 4.527 0.000 0.000 0.336 675 F C -1.217 174.439 175.800 -0.240 0.000 1.123 675 F CA -1.787 56.100 58.000 -0.189 0.000 0.964 675 F CB 0.661 39.567 39.000 -0.157 0.000 1.136 675 F HN 0.438 nan 8.300 nan 0.000 0.447 676 I N 5.500 125.461 120.570 -1.015 0.000 2.328 676 I HA 0.189 4.359 4.170 0.000 0.000 0.287 676 I C -0.775 174.462 176.117 -1.467 0.000 1.012 676 I CA -0.636 60.033 61.300 -1.052 0.000 1.195 676 I CB 1.090 38.601 38.000 -0.815 0.000 1.350 676 I HN 0.460 nan 8.210 nan 0.000 0.464 677 D N 6.235 125.940 120.400 -1.159 0.000 2.380 677 D HA 0.186 4.826 4.640 0.000 0.000 0.230 677 D C 0.637 176.749 176.300 -0.313 0.000 1.154 677 D CA -0.190 53.324 54.000 -0.809 0.000 0.859 677 D CB 0.705 41.239 40.800 -0.444 0.000 1.045 677 D HN 0.191 nan 8.370 nan 0.000 0.495 678 F N 2.940 122.757 119.950 -0.223 0.000 2.060 678 F HA -0.075 4.452 4.527 0.000 0.000 0.295 678 F C 2.095 177.855 175.800 -0.067 0.000 1.120 678 F CA 1.038 58.970 58.000 -0.114 0.000 1.205 678 F CB -0.821 38.136 39.000 -0.071 0.000 0.986 678 F HN 0.486 nan 8.300 nan 0.000 0.470 679 K N 1.013 121.509 120.400 0.160 0.000 2.668 679 K HA -0.046 4.274 4.320 0.000 0.000 0.204 679 K C 1.402 178.007 176.600 0.008 0.000 1.016 679 K CA 0.451 56.790 56.287 0.086 0.000 1.131 679 K CB -0.264 32.285 32.500 0.082 0.000 0.891 679 K HN 0.247 nan 8.250 nan 0.000 0.499 680 K N 0.473 120.834 120.400 -0.064 0.000 2.031 680 K HA -0.130 4.190 4.320 0.000 0.000 0.205 680 K C 0.708 177.144 176.600 -0.273 0.000 1.049 680 K CA 1.219 57.362 56.287 -0.239 0.000 0.939 680 K CB 0.014 32.252 32.500 -0.436 0.000 0.717 680 K HN 0.261 nan 8.250 nan 0.000 0.438 681 Y N 0.026 120.342 120.300 0.026 0.000 2.449 681 Y HA 0.206 4.756 4.550 0.000 0.000 0.254 681 Y C 0.200 176.112 175.900 0.020 0.000 1.140 681 Y CA -0.506 57.604 58.100 0.017 0.000 1.272 681 Y CB 0.153 38.618 38.460 0.009 0.000 1.114 681 Y HN 0.070 nan 8.280 nan 0.000 0.525 682 N N 1.925 120.711 118.700 0.143 0.000 2.448 682 N HA -0.022 4.718 4.740 0.000 0.000 0.250 682 N C -1.053 174.499 175.510 0.070 0.000 1.136 682 N CA -0.045 53.061 53.050 0.095 0.000 0.953 682 N CB -0.339 38.195 38.487 0.077 0.000 1.251 682 N HN 0.033 nan 8.380 nan 0.000 0.502 683 D N 3.454 123.895 120.400 0.069 0.000 6.755 683 D HA -0.203 4.437 4.640 0.000 0.000 0.179 683 D C 0.884 177.208 176.300 0.040 0.000 1.247 683 D CA 1.354 55.385 54.000 0.052 0.000 0.816 683 D CB -1.128 39.698 40.800 0.044 0.000 1.460 683 D HN 0.750 nan 8.370 nan 0.000 0.805 684 K N -2.449 117.971 120.400 0.034 0.000 2.938 684 K HA -0.001 4.319 4.320 0.000 0.000 0.250 684 K C 0.180 176.798 176.600 0.030 0.000 0.939 684 K CA 1.766 58.068 56.287 0.024 0.000 0.694 684 K CB -2.374 30.136 32.500 0.017 0.000 1.267 684 K HN 1.106 nan 8.250 nan 0.000 0.483 685 L N -1.968 119.279 121.223 0.040 0.000 2.381 685 L HA 0.933 5.274 4.340 0.000 0.000 0.268 685 L C -1.973 174.931 176.870 0.057 0.000 0.997 685 L CA -2.150 52.716 54.840 0.042 0.000 0.818 685 L CB 1.553 43.634 42.059 0.037 0.000 1.310 685 L HN 0.113 nan 8.230 nan 0.000 0.416 686 P HA 0.257 nan 4.420 nan 0.000 0.278 686 P C -0.338 177.009 177.300 0.079 0.000 1.270 686 P CA -0.201 62.951 63.100 0.086 0.000 0.800 686 P CB 0.323 32.068 31.700 0.075 0.000 1.142 687 L N -0.164 121.113 121.223 0.090 0.000 2.407 687 L HA 0.114 4.454 4.340 0.000 0.000 0.282 687 L C 0.786 177.688 176.870 0.053 0.000 1.110 687 L CA -0.147 54.727 54.840 0.056 0.000 0.863 687 L CB -1.225 40.854 42.059 0.032 0.000 1.207 687 L HN 0.430 nan 8.230 nan 0.000 0.454 688 Y N 5.451 125.779 120.300 0.047 0.000 2.568 688 Y HA 0.383 4.933 4.550 0.000 0.000 0.338 688 Y C 0.397 176.334 175.900 0.062 0.000 1.245 688 Y CA -0.827 57.302 58.100 0.048 0.000 1.667 688 Y CB -0.843 37.642 38.460 0.041 0.000 1.568 688 Y HN 0.629 nan 8.280 nan 0.000 0.471 689 I N 3.376 123.987 120.570 0.068 0.000 2.276 689 I HA 0.067 4.237 4.170 0.000 0.000 0.290 689 I C 1.475 177.624 176.117 0.053 0.000 1.109 689 I CA -0.151 61.211 61.300 0.102 0.000 1.229 689 I CB 1.070 39.131 38.000 0.101 0.000 1.452 689 I HN 0.616 nan 8.210 nan 0.000 0.497 690 S N 4.133 119.877 115.700 0.074 0.000 2.500 690 S HA -0.111 4.359 4.470 0.000 0.000 0.239 690 S C 0.817 175.389 174.600 -0.047 0.000 0.989 690 S CA 1.041 59.258 58.200 0.028 0.000 0.951 690 S CB -0.284 62.948 63.200 0.054 0.000 0.759 690 S HN 0.686 nan 8.310 nan 0.000 0.523 691 N N 0.630 119.238 118.700 -0.154 0.000 2.576 691 N HA 0.383 5.123 4.740 0.000 0.000 0.269 691 N C -3.050 172.139 175.510 -0.535 0.000 1.058 691 N CA -2.030 50.757 53.050 -0.438 0.000 0.860 691 N CB 1.788 39.803 38.487 -0.786 0.000 1.249 691 N HN -0.098 nan 8.380 nan 0.000 0.525 692 P HA 0.193 nan 4.420 nan 0.000 0.279 692 P C -0.271 176.913 177.300 -0.193 0.000 1.451 692 P CA 0.394 63.386 63.100 -0.179 0.000 0.783 692 P CB 0.011 31.651 31.700 -0.099 0.000 1.490 693 N N -2.145 116.351 118.700 -0.340 0.000 2.159 693 N HA 0.106 4.846 4.740 0.000 0.000 0.217 693 N C 0.227 175.682 175.510 -0.092 0.000 1.223 693 N CA -0.146 52.781 53.050 -0.206 0.000 0.896 693 N CB 0.164 38.540 38.487 -0.185 0.000 1.064 693 N HN 0.266 nan 8.380 nan 0.000 0.518 694 Y N 0.848 121.138 120.300 -0.016 0.000 2.286 694 Y HA 0.324 4.874 4.550 0.000 0.000 0.347 694 Y C 0.885 176.764 175.900 -0.034 0.000 1.351 694 Y CA -0.621 57.465 58.100 -0.024 0.000 1.640 694 Y CB 0.930 39.375 38.460 -0.024 0.000 1.560 694 Y HN -0.453 nan 8.280 nan 0.000 0.574 695 K N 0.286 120.774 120.400 0.147 0.000 2.259 695 K HA 0.567 4.887 4.320 0.000 0.000 0.249 695 K C -1.689 174.906 176.600 -0.009 0.000 0.942 695 K CA -0.812 55.491 56.287 0.027 0.000 0.816 695 K CB 2.245 34.736 32.500 -0.015 0.000 1.155 695 K HN 0.236 nan 8.250 nan 0.000 0.428 696 V N 3.414 123.300 119.914 -0.047 0.000 2.350 696 V HA 0.261 4.381 4.120 0.000 0.000 0.285 696 V C -0.796 175.233 176.094 -0.108 0.000 1.014 696 V CA -0.991 61.260 62.300 -0.081 0.000 0.831 696 V CB 1.246 33.050 31.823 -0.031 0.000 1.000 696 V HN 0.681 nan 8.190 nan 0.000 0.433 697 N N 3.333 121.917 118.700 -0.193 0.000 2.399 697 N HA 0.636 5.376 4.740 0.000 0.000 0.295 697 N C -0.863 174.426 175.510 -0.369 0.000 1.048 697 N CA -0.357 52.503 53.050 -0.318 0.000 0.886 697 N CB 2.399 40.602 38.487 -0.474 0.000 1.185 697 N HN 0.359 nan 8.380 nan 0.000 0.487 698 V N 3.374 123.119 119.914 -0.281 0.000 2.380 698 V HA 0.331 4.451 4.120 0.000 0.000 0.286 698 V C -0.997 175.025 176.094 -0.119 0.000 1.015 698 V CA -0.709 61.524 62.300 -0.112 0.000 0.834 698 V CB -0.123 31.799 31.823 0.164 0.000 1.009 698 V HN 0.471 nan 8.190 nan 0.000 0.428 699 Y N 2.270 122.653 120.300 0.139 0.000 2.403 699 Y HA 0.794 5.344 4.550 0.000 0.000 0.323 699 Y C 0.618 176.567 175.900 0.083 0.000 1.226 699 Y CA -0.885 57.266 58.100 0.085 0.000 1.235 699 Y CB 1.369 39.853 38.460 0.040 0.000 1.248 699 Y HN 0.648 nan 8.280 nan 0.000 0.489 700 A N 0.981 123.889 122.820 0.147 0.000 2.340 700 A HA 0.797 5.117 4.320 0.000 0.000 0.331 700 A C -1.443 176.081 177.584 -0.100 0.000 1.140 700 A CA -0.725 51.234 52.037 -0.130 0.000 0.801 700 A CB 0.889 19.778 19.000 -0.185 0.000 1.234 700 A HN 0.501 nan 8.150 nan 0.000 0.469 701 V N 2.263 122.066 119.914 -0.185 0.000 2.378 701 V HA 0.455 4.575 4.120 0.000 0.000 0.288 701 V C 0.540 176.587 176.094 -0.079 0.000 1.016 701 V CA -0.296 61.950 62.300 -0.089 0.000 0.840 701 V CB 1.298 33.092 31.823 -0.049 0.000 0.994 701 V HN 1.079 nan 8.190 nan 0.000 0.431 702 T N 1.423 115.955 114.554 -0.037 0.000 2.904 702 T HA 0.309 4.659 4.350 0.000 0.000 0.290 702 T C 1.070 175.762 174.700 -0.012 0.000 1.018 702 T CA -0.655 61.439 62.100 -0.009 0.000 1.075 702 T CB 1.153 70.037 68.868 0.026 0.000 0.986 702 T HN 0.613 nan 8.240 nan 0.000 0.523 703 K N 1.003 121.401 120.400 -0.004 0.000 2.113 703 K HA -0.217 4.103 4.320 0.000 0.000 0.208 703 K C 2.263 178.846 176.600 -0.030 0.000 1.047 703 K CA 2.120 58.398 56.287 -0.016 0.000 0.928 703 K CB -0.183 32.314 32.500 -0.006 0.000 0.716 703 K HN 0.910 nan 8.250 nan 0.000 0.446 704 E N 0.504 120.695 120.200 -0.015 0.000 2.216 704 E HA -0.099 4.251 4.350 0.000 0.000 0.192 704 E C 1.366 177.940 176.600 -0.043 0.000 0.988 704 E CA 0.831 57.215 56.400 -0.027 0.000 0.834 704 E CB -0.066 29.625 29.700 -0.015 0.000 0.772 704 E HN 0.195 nan 8.360 nan 0.000 0.479 705 N N 0.635 119.312 118.700 -0.038 0.000 2.424 705 N HA -0.022 4.718 4.740 0.000 0.000 0.178 705 N C 0.261 175.740 175.510 -0.051 0.000 1.060 705 N CA 0.609 53.632 53.050 -0.046 0.000 0.901 705 N CB 0.295 38.759 38.487 -0.039 0.000 0.979 705 N HN 0.109 nan 8.380 nan 0.000 0.451 706 T N 0.889 115.408 114.554 -0.058 0.000 2.918 706 T HA 0.365 4.715 4.350 0.000 0.000 0.302 706 T C 0.190 174.827 174.700 -0.106 0.000 1.045 706 T CA -0.249 61.809 62.100 -0.069 0.000 1.114 706 T CB 0.320 69.133 68.868 -0.092 0.000 0.965 706 T HN -0.047 nan 8.240 nan 0.000 0.540 707 I N 5.931 126.452 120.570 -0.082 0.000 2.377 707 I HA 0.344 4.514 4.170 0.000 0.000 0.293 707 I C 1.170 177.213 176.117 -0.125 0.000 0.987 707 I CA -0.606 60.625 61.300 -0.115 0.000 1.185 707 I CB 1.716 39.660 38.000 -0.093 0.000 1.341 707 I HN 0.691 nan 8.210 nan 0.000 0.455 708 I N 1.358 121.802 120.570 -0.211 0.000 4.025 708 I HA 0.463 4.633 4.170 0.000 0.000 0.336 708 I C -0.223 175.804 176.117 -0.151 0.000 1.390 708 I CA 0.114 61.322 61.300 -0.154 0.000 1.099 708 I CB 0.315 38.186 38.000 -0.215 0.000 1.049 708 I HN 0.595 nan 8.210 nan 0.000 0.394 709 N N 0.767 119.146 118.700 -0.536 0.000 2.846 709 N HA 0.383 5.123 4.740 0.000 0.000 0.248 709 N C -3.002 172.053 175.510 -0.758 0.000 1.097 709 N CA -0.750 51.881 53.050 -0.699 0.000 1.013 709 N CB 1.825 40.086 38.487 -0.377 0.000 1.686 709 N HN -0.213 nan 8.380 nan 0.000 0.520 710 P HA 0.025 nan 4.420 nan 0.000 0.266 710 P C -0.139 176.996 177.300 -0.276 0.000 1.186 710 P CA 0.006 62.845 63.100 -0.434 0.000 0.767 710 P CB 0.370 31.917 31.700 -0.255 0.000 0.820 711 S N 1.922 117.503 115.700 -0.200 0.000 2.647 711 S HA 0.016 4.486 4.470 0.000 0.000 0.251 711 S C 1.287 175.820 174.600 -0.113 0.000 1.320 711 S CA -0.239 57.875 58.200 -0.144 0.000 0.968 711 S CB 0.003 63.138 63.200 -0.108 0.000 1.005 711 S HN 0.428 nan 8.310 nan 0.000 0.576 712 E N 2.067 122.215 120.200 -0.087 0.000 2.160 712 E HA -0.149 4.201 4.350 0.000 0.000 0.195 712 E C 0.719 177.285 176.600 -0.056 0.000 0.991 712 E CA 1.206 57.566 56.400 -0.067 0.000 0.810 712 E CB -0.524 29.143 29.700 -0.054 0.000 0.742 712 E HN 0.802 nan 8.360 nan 0.000 0.466 713 N N -0.511 118.156 118.700 -0.054 0.000 2.635 713 N HA 0.099 4.839 4.740 0.000 0.000 0.307 713 N C 0.639 176.124 175.510 -0.042 0.000 1.433 713 N CA 0.383 53.408 53.050 -0.041 0.000 0.973 713 N CB 0.353 38.821 38.487 -0.033 0.000 1.304 713 N HN 0.025 nan 8.380 nan 0.000 0.507 714 G N 0.677 109.444 108.800 -0.055 0.000 2.361 714 G HA2 -0.321 3.639 3.960 0.000 0.000 0.294 714 G HA3 -0.321 3.639 3.960 0.000 0.000 0.294 714 G C -0.418 174.455 174.900 -0.044 0.000 1.004 714 G CA 0.646 45.715 45.100 -0.052 0.000 0.870 714 G HN 0.646 nan 8.290 nan 0.000 0.510 715 D N -0.088 120.276 120.400 -0.060 0.000 2.308 715 D HA 0.506 5.146 4.640 0.000 0.000 0.251 715 D C 1.441 177.714 176.300 -0.044 0.000 1.127 715 D CA 0.492 54.467 54.000 -0.041 0.000 0.876 715 D CB 0.762 41.537 40.800 -0.042 0.000 1.176 715 D HN 0.256 nan 8.370 nan 0.000 0.446 716 T N -0.560 114.009 114.554 0.025 0.000 3.339 716 T HA 0.279 4.630 4.350 0.000 0.000 0.292 716 T C 0.137 174.921 174.700 0.140 0.000 1.012 716 T CA -0.610 61.573 62.100 0.138 0.000 0.937 716 T CB -0.488 68.528 68.868 0.248 0.000 1.164 716 T HN 0.212 nan 8.240 nan 0.000 0.509 717 S N 0.369 116.107 115.700 0.064 0.000 2.593 717 S HA 0.440 4.910 4.470 0.000 0.000 0.297 717 S C 1.375 176.002 174.600 0.044 0.000 1.112 717 S CA -0.050 58.178 58.200 0.048 0.000 1.043 717 S CB 1.512 64.725 63.200 0.022 0.000 1.054 717 S HN 0.371 nan 8.310 nan 0.000 0.516 718 T N -0.470 114.111 114.554 0.044 0.000 3.051 718 T HA -0.128 4.222 4.350 0.000 0.000 0.269 718 T C 1.435 176.143 174.700 0.013 0.000 1.127 718 T CA 1.262 63.386 62.100 0.039 0.000 1.107 718 T CB -0.781 68.118 68.868 0.053 0.000 0.898 718 T HN 0.609 nan 8.240 nan 0.000 0.517 719 N N 2.649 121.353 118.700 0.006 0.000 2.182 719 N HA -0.064 4.676 4.740 0.000 0.000 0.192 719 N C 1.335 176.831 175.510 -0.023 0.000 1.007 719 N CA 1.475 54.519 53.050 -0.009 0.000 0.873 719 N CB -0.838 37.643 38.487 -0.009 0.000 0.998 719 N HN 0.637 nan 8.380 nan 0.000 0.436 720 G N -0.594 108.192 108.800 -0.023 0.000 4.294 720 G HA2 0.455 4.415 3.960 0.000 0.000 0.301 720 G HA3 0.455 4.415 3.960 0.000 0.000 0.301 720 G C -0.390 174.487 174.900 -0.039 0.000 1.321 720 G CA -0.371 44.708 45.100 -0.036 0.000 1.190 720 G HN 0.177 nan 8.290 nan 0.000 0.600 721 I N -0.282 120.265 120.570 -0.039 0.000 2.608 721 I HA 0.338 4.508 4.170 0.000 0.000 0.295 721 I C -0.357 175.722 176.117 -0.063 0.000 1.049 721 I CA -1.021 60.255 61.300 -0.040 0.000 1.063 721 I CB 2.990 40.981 38.000 -0.015 0.000 1.248 721 I HN -0.085 nan 8.210 nan 0.000 0.424 722 K N 6.563 126.925 120.400 -0.063 0.000 2.284 722 K HA 0.306 4.626 4.320 0.000 0.000 0.287 722 K C -0.554 175.999 176.600 -0.079 0.000 1.081 722 K CA -0.600 55.640 56.287 -0.077 0.000 0.910 722 K CB 0.429 32.891 32.500 -0.065 0.000 1.088 722 K HN 0.493 nan 8.250 nan 0.000 0.478 723 R N 4.059 124.483 120.500 -0.126 0.000 2.873 723 R HA 0.522 4.862 4.340 0.000 0.000 0.264 723 R C -0.747 175.480 176.300 -0.121 0.000 1.026 723 R CA -0.749 55.280 56.100 -0.117 0.000 1.002 723 R CB 0.694 30.902 30.300 -0.153 0.000 1.174 723 R HN 0.409 nan 8.270 nan 0.000 0.488 724 I N 2.037 122.600 120.570 -0.012 0.000 2.418 724 I HA 0.275 4.446 4.170 0.000 0.000 0.287 724 I C 0.228 176.466 176.117 0.203 0.000 1.008 724 I CA -1.139 60.186 61.300 0.041 0.000 1.104 724 I CB 2.026 40.049 38.000 0.037 0.000 1.264 724 I HN 0.440 nan 8.210 nan 0.000 0.438 725 L N 6.666 128.043 121.223 0.257 0.000 2.584 725 L HA 0.103 4.443 4.340 0.000 0.000 0.272 725 L C 0.519 177.505 176.870 0.193 0.000 1.195 725 L CA 0.747 55.827 54.840 0.401 0.000 0.920 725 L CB 0.489 42.729 42.059 0.301 0.000 1.173 725 L HN 0.702 nan 8.230 nan 0.000 0.489 726 I N 4.800 125.461 120.570 0.151 0.000 3.194 726 I HA 0.111 4.281 4.170 0.000 0.000 0.271 726 I C -0.268 175.958 176.117 0.180 0.000 1.150 726 I CA 0.111 61.464 61.300 0.089 0.000 1.440 726 I CB 0.614 38.593 38.000 -0.034 0.000 1.276 726 I HN 0.478 nan 8.210 nan 0.000 0.457 727 F N 0.796 120.733 119.950 -0.021 0.000 2.617 727 F HA 0.457 4.984 4.527 0.000 0.000 0.325 727 F C -0.563 175.209 175.800 -0.047 0.000 1.179 727 F CA -0.547 57.448 58.000 -0.008 0.000 0.965 727 F CB 1.668 40.678 39.000 0.016 0.000 1.232 727 F HN -0.348 nan 8.300 nan 0.000 0.461 728 S N 5.307 120.661 115.700 -0.577 0.000 2.539 728 S HA 0.736 5.206 4.470 0.000 0.000 0.235 728 S C -0.914 173.349 174.600 -0.561 0.000 1.326 728 S CA -0.190 57.729 58.200 -0.468 0.000 1.183 728 S CB 0.141 63.220 63.200 -0.201 0.000 1.073 728 S HN 0.980 nan 8.310 nan 0.000 0.480 729 K N 3.146 123.124 120.400 -0.703 0.000 2.318 729 K HA 0.672 4.992 4.320 0.000 0.000 0.249 729 K C -0.241 176.260 176.600 -0.165 0.000 0.942 729 K CA -0.858 55.182 56.287 -0.411 0.000 0.808 729 K CB 0.842 33.083 32.500 -0.433 0.000 1.189 729 K HN 0.660 nan 8.250 nan 0.000 0.428 730 K N -0.221 120.128 120.400 -0.085 0.000 2.136 730 K HA 0.318 4.638 4.320 0.000 0.000 0.237 730 K C 1.737 178.341 176.600 0.007 0.000 1.048 730 K CA 0.494 56.766 56.287 -0.025 0.000 0.880 730 K CB 0.670 33.158 32.500 -0.020 0.000 1.105 730 K HN 0.748 nan 8.250 nan 0.000 0.507 731 G N -0.767 108.040 108.800 0.011 0.000 2.403 731 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 731 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 731 G C 1.544 176.451 174.900 0.012 0.000 1.154 731 G CA 1.027 46.137 45.100 0.017 0.000 0.784 731 G HN 0.700 nan 8.290 nan 0.000 0.538 732 Y N -0.250 120.048 120.300 -0.004 0.000 2.616 732 Y HA 0.378 4.928 4.550 0.000 0.000 0.296 732 Y C 2.429 178.337 175.900 0.014 0.000 1.154 732 Y CA 1.767 59.865 58.100 -0.002 0.000 1.325 732 Y CB -0.918 37.533 38.460 -0.014 0.000 1.007 732 Y HN 0.513 nan 8.280 nan 0.000 0.542 733 E N -0.311 119.903 120.200 0.023 0.000 2.447 733 E HA 0.447 4.797 4.350 0.000 0.000 0.195 733 E C 0.081 176.727 176.600 0.076 0.000 1.028 733 E CA 1.079 57.502 56.400 0.039 0.000 0.876 733 E CB 0.298 30.011 29.700 0.023 0.000 0.885 733 E HN 0.746 nan 8.360 nan 0.000 0.500 734 I N 0.000 120.620 120.570 0.084 0.000 2.984 734 I HA 0.000 4.170 4.170 0.000 0.000 0.288 734 I CA 0.000 61.365 61.300 0.109 0.000 1.566 734 I CB 0.000 38.109 38.000 0.181 0.000 1.214 734 I HN 0.000 nan 8.210 nan 0.000 0.494