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 2qfz_1_B DATA FIRST_RESID 196 DATA SEQUENCE SRLDKFKQLL AGPNTDLEEL RRLSWSGIPK PVRPMTWKLL SGYLPANVDR DATA SEQUENCE RPATLQRKQK EYFAFIEHYY XXXXXXXHQD TYRQIHIDIP RMSPEALILQ DATA SEQUENCE PKVTEIFERI LFIWAIRHPA SGYVQGINDL VTPFFVVFIC EYIEXXXXXX DATA SEQUENCE VDVSGVPAEV LCNIEADTYW CMSKLLDGIQ DNYTFAQPGI QMKVKMLEEL DATA SEQUENCE VSRIDEQVHR HLDQHEVRYL QFAFRWMNNL LMREVPLRCT IRLWDTYQSE DATA SEQUENCE PDGFSHFHLY VCAAFLVRWR KEILEEKDFQ ELLLFLQNLP TAHWDDEDIS DATA SEQUENCE LLLAEAYRLK FA 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 196 S HA 0.000 nan 4.470 nan 0.000 0.327 196 S C 0.000 174.637 174.600 0.061 0.000 1.055 196 S CA 0.000 58.226 58.200 0.043 0.000 1.107 196 S CB 0.000 63.216 63.200 0.027 0.000 0.593 197 R N 0.944 121.495 120.500 0.085 0.000 2.066 197 R HA 0.035 4.375 4.340 0.001 0.000 0.232 197 R C 2.183 178.639 176.300 0.260 0.000 1.131 197 R CA 1.860 58.046 56.100 0.143 0.000 0.955 197 R CB -0.467 29.931 30.300 0.163 0.000 0.851 197 R HN 0.439 nan 8.270 nan 0.000 0.432 198 L N 1.588 122.931 121.223 0.201 0.000 2.012 198 L HA -0.189 4.151 4.340 0.001 0.000 0.210 198 L C 1.360 178.336 176.870 0.177 0.000 1.073 198 L CA 2.052 57.005 54.840 0.189 0.000 0.748 198 L CB -0.563 41.542 42.059 0.078 0.000 0.891 198 L HN 0.184 nan 8.230 nan 0.000 0.431 199 D N -0.570 119.895 120.400 0.108 0.000 2.263 199 D HA -0.178 4.462 4.640 0.001 0.000 0.208 199 D C 2.134 178.477 176.300 0.070 0.000 0.971 199 D CA 0.901 54.946 54.000 0.076 0.000 0.867 199 D CB 0.030 40.858 40.800 0.045 0.000 0.929 199 D HN 0.423 nan 8.370 nan 0.000 0.492 200 K N -0.630 119.810 120.400 0.066 0.000 2.062 200 K HA -0.060 4.260 4.320 0.001 0.000 0.205 200 K C 1.963 178.544 176.600 -0.032 0.000 1.051 200 K CA 0.487 56.768 56.287 -0.010 0.000 0.941 200 K CB -0.023 32.435 32.500 -0.070 0.000 0.719 200 K HN 0.013 nan 8.250 nan 0.000 0.440 201 F N 1.644 121.611 119.950 0.028 0.000 2.113 201 F HA -0.149 4.379 4.527 0.001 0.000 0.297 201 F C 2.139 177.958 175.800 0.032 0.000 1.103 201 F CA 1.466 59.488 58.000 0.037 0.000 1.248 201 F CB -0.078 38.946 39.000 0.041 0.000 0.999 201 F HN -0.089 nan 8.300 nan 0.000 0.475 202 K N -0.252 120.285 120.400 0.228 0.000 2.103 202 K HA -0.275 4.045 4.320 0.001 0.000 0.207 202 K C 2.069 178.719 176.600 0.084 0.000 1.048 202 K CA 1.715 58.078 56.287 0.127 0.000 0.930 202 K CB -0.329 32.224 32.500 0.088 0.000 0.716 202 K HN 0.368 nan 8.250 nan 0.000 0.444 203 Q N 0.856 120.694 119.800 0.063 0.000 2.187 203 Q HA -0.048 4.293 4.340 0.001 0.000 0.199 203 Q C 2.034 178.049 176.000 0.025 0.000 0.957 203 Q CA 0.557 56.380 55.803 0.033 0.000 0.857 203 Q CB 0.157 28.905 28.738 0.016 0.000 0.929 203 Q HN 0.282 nan 8.270 nan 0.000 0.453 204 L N 0.339 121.576 121.223 0.022 0.000 2.017 204 L HA -0.212 4.129 4.340 0.001 0.000 0.208 204 L C 2.332 179.233 176.870 0.053 0.000 1.073 204 L CA 1.074 55.926 54.840 0.020 0.000 0.745 204 L CB -0.327 41.727 42.059 -0.007 0.000 0.894 204 L HN 0.314 nan 8.230 nan 0.000 0.432 205 L N -0.688 120.588 121.223 0.087 0.000 2.093 205 L HA -0.150 4.190 4.340 0.001 0.000 0.208 205 L C 2.758 179.664 176.870 0.059 0.000 1.085 205 L CA 0.960 55.855 54.840 0.091 0.000 0.755 205 L CB -0.780 41.351 42.059 0.120 0.000 0.904 205 L HN 0.229 nan 8.230 nan 0.000 0.435 206 A N -0.114 122.736 122.820 0.049 0.000 2.070 206 A HA 0.177 4.497 4.320 0.001 0.000 0.220 206 A C 1.632 179.231 177.584 0.025 0.000 1.159 206 A CA 1.125 53.182 52.037 0.033 0.000 0.656 206 A CB -0.737 18.281 19.000 0.028 0.000 0.800 206 A HN 0.541 nan 8.150 nan 0.000 0.453 207 G N -0.409 108.406 108.800 0.025 0.000 2.528 207 G HA2 -0.271 3.690 3.960 0.001 0.000 0.262 207 G HA3 -0.271 3.690 3.960 0.001 0.000 0.262 207 G C -0.729 174.178 174.900 0.012 0.000 1.200 207 G CA 0.184 45.295 45.100 0.019 0.000 0.951 207 G HN 0.511 nan 8.290 nan 0.000 0.566 208 P HA 0.226 nan 4.420 nan 0.000 0.241 208 P C 0.582 177.887 177.300 0.008 0.000 1.191 208 P CA 1.883 64.987 63.100 0.008 0.000 0.771 208 P CB -0.393 31.310 31.700 0.005 0.000 0.929 209 N N -0.055 118.651 118.700 0.009 0.000 2.690 209 N HA 0.265 5.006 4.740 0.001 0.000 0.255 209 N C -0.323 175.195 175.510 0.015 0.000 1.195 209 N CA -0.443 52.614 53.050 0.011 0.000 0.790 209 N CB -0.259 38.232 38.487 0.007 0.000 1.216 209 N HN -0.159 nan 8.380 nan 0.000 0.528 210 T N 0.715 115.282 114.554 0.022 0.000 2.866 210 T HA 0.012 4.363 4.350 0.001 0.000 0.293 210 T C 0.062 174.778 174.700 0.027 0.000 1.005 210 T CA 0.629 62.747 62.100 0.029 0.000 1.162 210 T CB 0.241 69.137 68.868 0.047 0.000 0.968 210 T HN 0.640 nan 8.240 nan 0.000 0.530 211 D N 3.351 123.762 120.400 0.018 0.000 2.359 211 D HA 0.110 4.751 4.640 0.001 0.000 0.250 211 D C 1.114 177.429 176.300 0.025 0.000 1.264 211 D CA -0.248 53.761 54.000 0.015 0.000 0.911 211 D CB 0.220 41.021 40.800 0.002 0.000 1.056 211 D HN 0.441 nan 8.370 nan 0.000 0.499 212 L N 2.622 123.867 121.223 0.037 0.000 2.141 212 L HA -0.096 4.244 4.340 0.001 0.000 0.209 212 L C 2.333 179.233 176.870 0.049 0.000 1.094 212 L CA 0.758 55.631 54.840 0.055 0.000 0.763 212 L CB -0.427 41.669 42.059 0.063 0.000 0.908 212 L HN 0.401 nan 8.230 nan 0.000 0.437 213 E N 0.267 120.485 120.200 0.031 0.000 2.051 213 E HA -0.267 4.083 4.350 0.001 0.000 0.192 213 E C 2.156 178.762 176.600 0.011 0.000 0.991 213 E CA 1.623 58.036 56.400 0.022 0.000 0.799 213 E CB -0.160 29.546 29.700 0.010 0.000 0.748 213 E HN 0.540 nan 8.360 nan 0.000 0.449 214 E N -0.642 119.556 120.200 -0.003 0.000 2.150 214 E HA -0.060 4.290 4.350 0.001 0.000 0.193 214 E C 2.158 178.735 176.600 -0.039 0.000 0.985 214 E CA 1.000 57.382 56.400 -0.029 0.000 0.814 214 E CB -0.581 29.094 29.700 -0.042 0.000 0.752 214 E HN 0.481 nan 8.360 nan 0.000 0.466 215 L N 0.705 121.925 121.223 -0.004 0.000 2.056 215 L HA 0.027 4.367 4.340 0.001 0.000 0.207 215 L C 2.510 179.437 176.870 0.095 0.000 1.078 215 L CA 1.916 56.771 54.840 0.025 0.000 0.749 215 L CB -0.400 41.719 42.059 0.100 0.000 0.901 215 L HN 0.112 nan 8.230 nan 0.000 0.433 216 R N -1.337 119.224 120.500 0.102 0.000 2.091 216 R HA -0.195 4.145 4.340 0.001 0.000 0.238 216 R C 2.545 178.933 176.300 0.146 0.000 1.136 216 R CA 1.606 57.788 56.100 0.136 0.000 0.959 216 R CB -0.526 29.839 30.300 0.108 0.000 0.856 216 R HN 0.248 nan 8.270 nan 0.000 0.437 217 R N 0.929 121.470 120.500 0.069 0.000 2.092 217 R HA 0.018 4.359 4.340 0.001 0.000 0.231 217 R C 2.208 178.548 176.300 0.066 0.000 1.119 217 R CA 1.073 57.195 56.100 0.036 0.000 0.970 217 R CB -0.928 29.352 30.300 -0.034 0.000 0.864 217 R HN 0.320 nan 8.270 nan 0.000 0.440 218 L N 0.089 121.317 121.223 0.008 0.000 2.027 218 L HA -0.038 4.302 4.340 0.001 0.000 0.206 218 L C 2.709 179.727 176.870 0.247 0.000 1.074 218 L CA 1.931 56.754 54.840 -0.027 0.000 0.745 218 L CB -0.403 41.370 42.059 -0.476 0.000 0.898 218 L HN 0.320 nan 8.230 nan 0.000 0.433 219 S N -1.374 114.529 115.700 0.339 0.000 2.447 219 S HA -0.209 4.262 4.470 0.001 0.000 0.233 219 S C 1.449 176.214 174.600 0.275 0.000 1.006 219 S CA 0.754 59.209 58.200 0.425 0.000 0.957 219 S CB -0.390 63.040 63.200 0.383 0.000 0.773 219 S HN 0.462 nan 8.310 nan 0.000 0.507 220 W N 2.612 123.963 121.300 0.085 0.000 2.321 220 W HA -0.154 4.506 4.660 0.001 0.000 0.306 220 W C 1.814 178.348 176.519 0.024 0.000 1.217 220 W CA 1.458 58.811 57.345 0.013 0.000 1.257 220 W CB -0.261 29.157 29.460 -0.070 0.000 1.145 220 W HN 0.128 nan 8.180 nan 0.000 0.509 221 S N 0.128 116.004 115.700 0.294 0.000 2.671 221 S HA 0.422 4.892 4.470 0.001 0.000 0.220 221 S C 0.260 174.917 174.600 0.096 0.000 0.951 221 S CA 0.589 58.899 58.200 0.184 0.000 0.932 221 S CB -0.520 62.808 63.200 0.214 0.000 0.777 221 S HN 0.496 nan 8.310 nan 0.000 0.508 222 G N 1.390 110.239 108.800 0.082 0.000 2.784 222 G HA2 -0.100 3.861 3.960 0.001 0.000 0.686 222 G HA3 -0.100 3.861 3.960 0.001 0.000 0.686 222 G C -0.970 173.973 174.900 0.071 0.000 1.156 222 G CA -1.185 43.947 45.100 0.054 0.000 0.757 222 G HN 0.285 nan 8.290 nan 0.000 0.642 223 I N 2.913 123.469 120.570 -0.023 0.000 2.339 223 I HA 0.347 4.517 4.170 0.001 0.000 0.290 223 I C -1.874 174.060 176.117 -0.305 0.000 0.994 223 I CA -2.257 58.873 61.300 -0.283 0.000 1.191 223 I CB 2.020 39.900 38.000 -0.200 0.000 1.343 223 I HN 0.224 nan 8.210 nan 0.000 0.458 224 P HA -0.022 nan 4.420 nan 0.000 0.264 224 P C 0.613 177.769 177.300 -0.241 0.000 1.183 224 P CA -0.110 62.840 63.100 -0.249 0.000 0.763 224 P CB 0.719 32.290 31.700 -0.216 0.000 0.807 225 K N 4.679 124.974 120.400 -0.174 0.000 2.044 225 K HA -0.185 4.136 4.320 0.001 0.000 0.210 225 K C -0.842 175.658 176.600 -0.166 0.000 1.049 225 K CA 2.092 58.274 56.287 -0.174 0.000 0.927 225 K CB -1.448 30.970 32.500 -0.136 0.000 0.713 225 K HN 0.383 nan 8.250 nan 0.000 0.443 226 P HA -0.180 nan 4.420 nan 0.000 0.217 226 P C 1.087 178.322 177.300 -0.110 0.000 1.151 226 P CA 1.642 64.676 63.100 -0.109 0.000 0.849 226 P CB 0.023 31.675 31.700 -0.080 0.000 0.787 227 V N -4.199 115.629 119.914 -0.142 0.000 3.621 227 V HA 0.259 4.380 4.120 0.001 0.000 0.285 227 V C 2.187 178.209 176.094 -0.119 0.000 1.346 227 V CA 0.151 62.383 62.300 -0.113 0.000 1.104 227 V CB -0.769 30.990 31.823 -0.106 0.000 0.913 227 V HN -0.073 nan 8.190 nan 0.000 0.432 228 R N 1.480 121.867 120.500 -0.188 0.000 2.073 228 R HA -0.051 4.289 4.340 0.001 0.000 0.234 228 R C -0.232 175.978 176.300 -0.150 0.000 1.134 228 R CA 2.148 58.103 56.100 -0.243 0.000 0.952 228 R CB -1.285 28.755 30.300 -0.435 0.000 0.850 228 R HN 0.446 nan 8.270 nan 0.000 0.433 229 P HA -0.200 nan 4.420 nan 0.000 0.215 229 P C 1.159 178.618 177.300 0.265 0.000 1.157 229 P CA 1.461 64.680 63.100 0.200 0.000 0.874 229 P CB -0.096 31.696 31.700 0.153 0.000 0.790 230 M N -1.308 118.381 119.600 0.148 0.000 2.236 230 M HA -0.044 4.437 4.480 0.001 0.000 0.266 230 M C 1.688 178.134 176.300 0.244 0.000 1.070 230 M CA 1.940 57.336 55.300 0.161 0.000 1.137 230 M CB -1.578 31.078 32.600 0.093 0.000 1.378 230 M HN -0.227 nan 8.290 nan 0.000 0.426 231 T N -0.500 114.206 114.554 0.254 0.000 2.746 231 T HA -0.166 4.184 4.350 0.001 0.000 0.267 231 T C 1.199 176.189 174.700 0.483 0.000 1.039 231 T CA 1.741 64.043 62.100 0.336 0.000 1.142 231 T CB -0.501 68.550 68.868 0.305 0.000 0.866 231 T HN 0.512 nan 8.240 nan 0.000 0.444 232 W N 1.996 123.456 121.300 0.266 0.000 2.363 232 W HA 0.053 4.713 4.660 0.001 0.000 0.296 232 W C 2.289 179.047 176.519 0.398 0.000 1.212 232 W CA 0.346 57.903 57.345 0.354 0.000 1.260 232 W CB -0.543 29.178 29.460 0.436 0.000 1.131 232 W HN 0.270 nan 8.180 nan 0.000 0.530 233 K N -0.354 120.415 120.400 0.614 0.000 2.211 233 K HA -0.096 4.225 4.320 0.001 0.000 0.203 233 K C 1.960 178.765 176.600 0.342 0.000 1.050 233 K CA 0.970 57.551 56.287 0.490 0.000 0.945 233 K CB -0.487 32.253 32.500 0.400 0.000 0.732 233 K HN 0.190 nan 8.250 nan 0.000 0.451 234 L N 0.440 121.833 121.223 0.283 0.000 2.127 234 L HA -0.081 4.260 4.340 0.001 0.000 0.203 234 L C 2.165 179.154 176.870 0.200 0.000 1.080 234 L CA 0.745 55.706 54.840 0.202 0.000 0.768 234 L CB -0.240 41.925 42.059 0.177 0.000 0.924 234 L HN 0.148 nan 8.230 nan 0.000 0.444 235 L N -0.345 121.020 121.223 0.236 0.000 2.141 235 L HA -0.150 4.190 4.340 0.001 0.000 0.209 235 L C 2.669 179.645 176.870 0.176 0.000 1.094 235 L CA 1.427 56.383 54.840 0.195 0.000 0.763 235 L CB -0.454 41.723 42.059 0.197 0.000 0.908 235 L HN 0.356 nan 8.230 nan 0.000 0.437 236 S N -0.869 114.959 115.700 0.213 0.000 2.562 236 S HA 0.100 4.570 4.470 0.001 0.000 0.221 236 S C 1.608 176.311 174.600 0.171 0.000 0.975 236 S CA 0.458 58.770 58.200 0.188 0.000 0.918 236 S CB 0.324 63.654 63.200 0.218 0.000 0.772 236 S HN 0.548 nan 8.310 nan 0.000 0.531 237 G N 0.376 109.281 108.800 0.175 0.000 2.176 237 G HA2 -0.400 3.560 3.960 0.001 0.000 0.253 237 G HA3 -0.400 3.560 3.960 0.001 0.000 0.253 237 G C 0.399 175.398 174.900 0.165 0.000 0.979 237 G CA 0.444 45.628 45.100 0.140 0.000 0.641 237 G HN 0.551 nan 8.290 nan 0.000 0.530 238 Y N 0.679 121.023 120.300 0.073 0.000 2.097 238 Y HA 0.206 4.756 4.550 0.001 0.000 0.282 238 Y C 1.423 177.325 175.900 0.003 0.000 1.152 238 Y CA 1.766 59.892 58.100 0.043 0.000 1.136 238 Y CB -0.135 38.385 38.460 0.099 0.000 0.975 238 Y HN 0.314 nan 8.280 nan 0.000 0.498 239 L N 1.914 123.106 121.223 -0.052 0.000 2.331 239 L HA 0.373 4.713 4.340 0.001 0.000 0.275 239 L C -2.290 174.558 176.870 -0.037 0.000 1.022 239 L CA -2.247 52.501 54.840 -0.152 0.000 0.812 239 L CB 1.581 43.564 42.059 -0.126 0.000 1.257 239 L HN -0.030 nan 8.230 nan 0.000 0.435 240 P HA 0.194 nan 4.420 nan 0.000 0.279 240 P C -0.047 177.256 177.300 0.004 0.000 1.252 240 P CA -0.492 62.597 63.100 -0.018 0.000 0.811 240 P CB 1.205 32.884 31.700 -0.035 0.000 1.035 241 A N 1.751 124.582 122.820 0.018 0.000 1.969 241 A HA -0.113 4.208 4.320 0.001 0.000 0.218 241 A C 1.237 178.831 177.584 0.015 0.000 1.169 241 A CA 0.928 52.981 52.037 0.027 0.000 0.635 241 A CB -1.051 17.968 19.000 0.031 0.000 0.810 241 A HN 0.607 nan 8.150 nan 0.000 0.445 242 N N 0.932 119.635 118.700 0.004 0.000 2.406 242 N HA 0.126 4.867 4.740 0.001 0.000 0.265 242 N C 0.952 176.458 175.510 -0.006 0.000 1.203 242 N CA 0.213 53.262 53.050 -0.001 0.000 0.945 242 N CB 1.027 39.510 38.487 -0.006 0.000 1.165 242 N HN 0.008 nan 8.380 nan 0.000 0.485 243 V N 3.201 123.114 119.914 -0.001 0.000 2.407 243 V HA -0.228 3.892 4.120 0.001 0.000 0.248 243 V C 2.416 178.504 176.094 -0.011 0.000 1.055 243 V CA 2.523 64.821 62.300 -0.003 0.000 1.049 243 V CB -1.258 30.568 31.823 0.005 0.000 0.662 243 V HN 0.805 nan 8.190 nan 0.000 0.455 244 D N -0.264 120.130 120.400 -0.010 0.000 2.265 244 D HA -0.214 4.426 4.640 0.001 0.000 0.208 244 D C 2.199 178.487 176.300 -0.021 0.000 0.977 244 D CA 1.455 55.447 54.000 -0.013 0.000 0.871 244 D CB -0.402 40.392 40.800 -0.010 0.000 0.925 244 D HN 0.545 nan 8.370 nan 0.000 0.485 245 R N -1.188 119.296 120.500 -0.026 0.000 2.280 245 R HA 0.204 4.545 4.340 0.001 0.000 0.195 245 R C 2.490 178.755 176.300 -0.058 0.000 0.935 245 R CA -0.126 55.951 56.100 -0.039 0.000 1.033 245 R CB 0.254 30.532 30.300 -0.038 0.000 0.964 245 R HN 0.312 nan 8.270 nan 0.000 0.489 246 R N 0.575 121.041 120.500 -0.056 0.000 2.092 246 R HA -0.064 4.276 4.340 0.001 0.000 0.231 246 R C -0.855 175.390 176.300 -0.090 0.000 1.119 246 R CA 1.187 57.238 56.100 -0.082 0.000 0.970 246 R CB -0.961 29.302 30.300 -0.061 0.000 0.864 246 R HN 0.152 nan 8.270 nan 0.000 0.440 247 P HA -0.101 nan 4.420 nan 0.000 0.215 247 P C 0.986 178.250 177.300 -0.061 0.000 1.157 247 P CA 1.616 64.686 63.100 -0.050 0.000 0.863 247 P CB 0.006 31.690 31.700 -0.027 0.000 0.787 248 A N -0.862 121.922 122.820 -0.060 0.000 1.933 248 A HA -0.174 4.146 4.320 0.001 0.000 0.218 248 A C 2.192 179.717 177.584 -0.098 0.000 1.175 248 A CA 2.396 54.395 52.037 -0.064 0.000 0.628 248 A CB -1.900 17.069 19.000 -0.052 0.000 0.814 248 A HN 0.166 nan 8.150 nan 0.000 0.444 249 T N 0.191 114.666 114.554 -0.130 0.000 2.643 249 T HA -0.146 4.205 4.350 0.001 0.000 0.264 249 T C 1.843 176.393 174.700 -0.250 0.000 1.045 249 T CA 1.496 63.478 62.100 -0.197 0.000 1.155 249 T CB -0.485 68.245 68.868 -0.229 0.000 0.863 249 T HN 0.263 nan 8.240 nan 0.000 0.420 250 L N 1.278 122.349 121.223 -0.253 0.000 2.013 250 L HA -0.152 4.189 4.340 0.001 0.000 0.212 250 L C 2.602 179.401 176.870 -0.118 0.000 1.073 250 L CA 1.874 56.577 54.840 -0.228 0.000 0.753 250 L CB -0.909 41.060 42.059 -0.151 0.000 0.890 250 L HN 0.299 nan 8.230 nan 0.000 0.432 251 Q N -0.749 119.001 119.800 -0.083 0.000 2.050 251 Q HA -0.275 4.065 4.340 0.001 0.000 0.202 251 Q C 2.481 178.441 176.000 -0.066 0.000 0.980 251 Q CA 1.936 57.714 55.803 -0.042 0.000 0.840 251 Q CB -0.177 28.550 28.738 -0.018 0.000 0.898 251 Q HN 0.539 nan 8.270 nan 0.000 0.424 252 R N 0.278 120.722 120.500 -0.094 0.000 2.081 252 R HA -0.140 4.201 4.340 0.001 0.000 0.235 252 R C 2.037 178.252 176.300 -0.141 0.000 1.131 252 R CA 1.760 57.797 56.100 -0.105 0.000 0.960 252 R CB 0.054 30.285 30.300 -0.115 0.000 0.856 252 R HN 0.119 nan 8.270 nan 0.000 0.436 253 K N -0.065 120.220 120.400 -0.191 0.000 2.103 253 K HA -0.104 4.217 4.320 0.001 0.000 0.204 253 K C 2.310 178.929 176.600 0.032 0.000 1.052 253 K CA 1.413 57.551 56.287 -0.248 0.000 0.945 253 K CB -0.004 32.232 32.500 -0.440 0.000 0.722 253 K HN 0.303 nan 8.250 nan 0.000 0.443 254 Q N 0.928 120.700 119.800 -0.047 0.000 2.061 254 Q HA -0.172 4.168 4.340 0.001 0.000 0.204 254 Q C 1.923 177.495 176.000 -0.713 0.000 0.984 254 Q CA 1.610 57.227 55.803 -0.309 0.000 0.846 254 Q CB 0.009 28.613 28.738 -0.225 0.000 0.902 254 Q HN 0.210 nan 8.270 nan 0.000 0.421 255 K N 0.579 120.792 120.400 -0.312 0.000 2.097 255 K HA -0.197 4.124 4.320 0.001 0.000 0.205 255 K C 2.023 178.543 176.600 -0.133 0.000 1.050 255 K CA 1.566 57.774 56.287 -0.132 0.000 0.938 255 K CB -0.059 32.446 32.500 0.008 0.000 0.718 255 K HN 0.376 nan 8.250 nan 0.000 0.442 256 E N -0.038 120.076 120.200 -0.143 0.000 2.204 256 E HA -0.234 4.116 4.350 0.001 0.000 0.194 256 E C 1.884 178.126 176.600 -0.596 0.000 0.989 256 E CA 0.907 57.168 56.400 -0.232 0.000 0.824 256 E CB -0.404 29.220 29.700 -0.128 0.000 0.756 256 E HN 0.358 nan 8.360 nan 0.000 0.477 257 Y N 0.971 120.991 120.300 -0.467 0.000 2.200 257 Y HA -0.146 4.404 4.550 0.001 0.000 0.290 257 Y C 1.622 177.377 175.900 -0.241 0.000 1.137 257 Y CA 1.438 59.174 58.100 -0.608 0.000 1.163 257 Y CB -0.181 38.039 38.460 -0.399 0.000 0.988 257 Y HN -0.043 nan 8.280 nan 0.000 0.518 258 F N 0.164 120.038 119.950 -0.128 0.000 2.216 258 F HA -0.123 4.405 4.527 0.000 0.000 0.300 258 F C 2.629 178.346 175.800 -0.138 0.000 1.085 258 F CA 0.716 58.638 58.000 -0.131 0.000 1.326 258 F CB -1.667 37.330 39.000 -0.005 0.000 1.027 258 F HN 0.164 nan 8.300 nan 0.000 0.497 259 A N 0.050 122.883 122.820 0.022 0.000 1.940 259 A HA -0.166 4.154 4.320 0.001 0.000 0.219 259 A C 2.084 179.759 177.584 0.152 0.000 1.176 259 A CA 1.380 53.437 52.037 0.033 0.000 0.631 259 A CB -1.139 17.855 19.000 -0.010 0.000 0.814 259 A HN 0.236 nan 8.150 nan 0.000 0.446 260 F N 0.091 120.041 119.950 -0.001 0.000 2.102 260 F HA -0.096 4.431 4.527 0.001 0.000 0.298 260 F C 2.241 178.066 175.800 0.042 0.000 1.105 260 F CA 0.417 58.450 58.000 0.055 0.000 1.239 260 F CB -1.184 37.733 39.000 -0.140 0.000 0.991 260 F HN 0.125 nan 8.300 nan 0.000 0.474 261 I N -0.230 120.347 120.570 0.011 0.000 2.163 261 I HA -0.291 3.880 4.170 0.001 0.000 0.243 261 I C 2.432 178.633 176.117 0.140 0.000 1.085 261 I CA 1.597 62.896 61.300 -0.001 0.000 1.347 261 I CB -0.454 37.469 38.000 -0.129 0.000 1.044 261 I HN 0.059 nan 8.210 nan 0.000 0.408 262 E N 0.144 120.412 120.200 0.113 0.000 2.077 262 E HA -0.252 4.098 4.350 0.001 0.000 0.193 262 E C 2.039 178.728 176.600 0.148 0.000 0.989 262 E CA 1.398 57.863 56.400 0.109 0.000 0.800 262 E CB -0.156 29.588 29.700 0.074 0.000 0.746 262 E HN 0.441 nan 8.360 nan 0.000 0.452 263 H N -0.877 118.201 119.070 0.014 0.000 2.267 263 H HA -0.114 4.442 4.556 0.001 0.000 0.302 263 H C 1.712 176.973 175.328 -0.111 0.000 1.056 263 H CA 2.195 58.169 56.048 -0.123 0.000 1.269 263 H CB -0.790 28.791 29.762 -0.301 0.000 1.385 263 H HN 0.232 nan 8.280 nan 0.000 0.501 264 Y N -1.470 118.821 120.300 -0.015 0.000 2.200 264 Y HA -0.060 4.490 4.550 0.000 0.000 0.290 264 Y C 1.207 177.132 175.900 0.042 0.000 1.137 264 Y CA 1.162 59.211 58.100 -0.084 0.000 1.163 264 Y CB -0.544 37.914 38.460 -0.003 0.000 0.988 264 Y HN 0.205 nan 8.280 nan 0.000 0.518 274 Q N 0.997 120.944 119.800 0.245 0.000 2.167 274 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 274 Q C 1.651 177.785 176.000 0.225 0.000 0.970 274 Q CA 2.109 58.033 55.803 0.202 0.000 0.855 274 Q CB -0.278 28.526 28.738 0.110 0.000 0.911 274 Q HN 0.465 nan 8.270 nan 0.000 0.438 275 D N -1.122 119.392 120.400 0.190 0.000 2.194 275 D HA -0.065 4.575 4.640 0.001 0.000 0.204 275 D C 1.907 178.322 176.300 0.192 0.000 0.964 275 D CA 1.523 55.618 54.000 0.159 0.000 0.846 275 D CB 0.258 41.131 40.800 0.121 0.000 0.962 275 D HN 0.469 nan 8.370 nan 0.000 0.490 276 T N -0.722 113.991 114.554 0.265 0.000 2.708 276 T HA -0.194 4.156 4.350 0.001 0.000 0.266 276 T C 1.523 176.388 174.700 0.276 0.000 1.037 276 T CA 1.143 63.420 62.100 0.294 0.000 1.146 276 T CB -0.520 68.551 68.868 0.338 0.000 0.865 276 T HN 0.262 nan 8.240 nan 0.000 0.435 277 Y N 2.181 122.642 120.300 0.269 0.000 2.145 277 Y HA -0.072 4.478 4.550 0.000 0.000 0.286 277 Y C 2.662 178.612 175.900 0.083 0.000 1.145 277 Y CA 1.391 59.578 58.100 0.147 0.000 1.148 277 Y CB -0.336 38.096 38.460 -0.045 0.000 0.981 277 Y HN -0.030 nan 8.280 nan 0.000 0.507 278 R N 0.198 120.658 120.500 -0.066 0.000 2.096 278 R HA -0.244 4.096 4.340 0.001 0.000 0.240 278 R C 2.258 178.498 176.300 -0.100 0.000 1.139 278 R CA 2.256 58.299 56.100 -0.095 0.000 0.952 278 R CB -0.325 30.003 30.300 0.045 0.000 0.854 278 R HN 0.525 nan 8.270 nan 0.000 0.436 279 Q N 0.050 119.835 119.800 -0.025 0.000 2.050 279 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 279 Q C 2.260 178.197 176.000 -0.106 0.000 0.980 279 Q CA 1.916 57.737 55.803 0.030 0.000 0.840 279 Q CB -0.126 28.735 28.738 0.205 0.000 0.898 279 Q HN 0.445 nan 8.270 nan 0.000 0.424 280 I N -0.282 120.073 120.570 -0.358 0.000 2.226 280 I HA -0.287 3.884 4.170 0.001 0.000 0.245 280 I C 2.348 178.306 176.117 -0.266 0.000 1.100 280 I CA 1.296 62.284 61.300 -0.519 0.000 1.374 280 I CB -0.288 37.432 38.000 -0.465 0.000 1.057 280 I HN 0.248 nan 8.210 nan 0.000 0.413 281 H N 0.990 119.771 119.070 -0.481 0.000 2.457 281 H HA -0.067 4.489 4.556 0.000 0.000 0.294 281 H C 2.024 177.237 175.328 -0.192 0.000 1.064 281 H CA 1.573 57.380 56.048 -0.401 0.000 1.330 281 H CB -0.002 29.356 29.762 -0.674 0.000 1.395 281 H HN 0.271 nan 8.280 nan 0.000 0.541 282 I N -0.236 120.220 120.570 -0.191 0.000 2.233 282 I HA -0.186 3.984 4.170 0.001 0.000 0.243 282 I C 1.738 177.795 176.117 -0.101 0.000 1.093 282 I CA 1.235 62.444 61.300 -0.151 0.000 1.380 282 I CB -0.079 37.888 38.000 -0.055 0.000 1.067 282 I HN 0.211 nan 8.210 nan 0.000 0.413 283 D N 0.815 121.193 120.400 -0.037 0.000 2.123 283 D HA -0.091 4.549 4.640 0.001 0.000 0.200 283 D C 2.243 178.547 176.300 0.007 0.000 0.976 283 D CA 1.099 55.116 54.000 0.028 0.000 0.831 283 D CB -0.039 40.852 40.800 0.153 0.000 0.974 283 D HN 0.138 nan 8.370 nan 0.000 0.469 284 I N 1.227 121.787 120.570 -0.018 0.000 2.142 284 I HA -0.158 4.012 4.170 0.001 0.000 0.240 284 I C -0.715 175.366 176.117 -0.060 0.000 1.078 284 I CA 0.951 62.250 61.300 -0.001 0.000 1.343 284 I CB -2.514 35.500 38.000 0.024 0.000 1.046 284 I HN -0.023 nan 8.210 nan 0.000 0.405 285 P HA -0.092 nan 4.420 nan 0.000 0.228 285 P C 1.588 178.838 177.300 -0.083 0.000 1.151 285 P CA 1.278 64.313 63.100 -0.109 0.000 0.770 285 P CB -0.091 31.519 31.700 -0.150 0.000 0.786 286 R N -1.255 119.208 120.500 -0.062 0.000 2.254 286 R HA 0.194 4.534 4.340 0.001 0.000 0.195 286 R C 1.409 177.695 176.300 -0.022 0.000 0.957 286 R CA 0.116 56.194 56.100 -0.038 0.000 1.024 286 R CB -0.299 29.988 30.300 -0.022 0.000 0.952 286 R HN 0.342 nan 8.270 nan 0.000 0.484 287 M N -0.818 118.771 119.600 -0.018 0.000 2.103 287 M HA 0.234 4.714 4.480 0.001 0.000 0.291 287 M C 0.241 176.531 176.300 -0.017 0.000 1.216 287 M CA 0.204 55.507 55.300 0.003 0.000 1.132 287 M CB 0.751 33.376 32.600 0.043 0.000 1.396 287 M HN -0.273 nan 8.290 nan 0.000 0.479 288 S N 0.402 116.100 115.700 -0.002 0.000 2.549 288 S HA 0.719 5.190 4.470 0.001 0.000 0.297 288 S C -2.550 172.045 174.600 -0.009 0.000 1.115 288 S CA -1.422 56.770 58.200 -0.013 0.000 1.059 288 S CB 1.098 64.293 63.200 -0.009 0.000 1.046 288 S HN 0.621 nan 8.310 nan 0.000 0.506 289 P HA 0.414 nan 4.420 nan 0.000 0.292 289 P C 0.505 177.779 177.300 -0.043 0.000 1.287 289 P CA -0.274 62.810 63.100 -0.028 0.000 0.800 289 P CB 0.960 32.647 31.700 -0.022 0.000 0.945 290 E N 2.504 122.681 120.200 -0.040 0.000 2.072 290 E HA -0.155 4.196 4.350 0.001 0.000 0.191 290 E C 1.965 178.535 176.600 -0.050 0.000 0.985 290 E CA 1.803 58.174 56.400 -0.049 0.000 0.801 290 E CB -1.184 28.494 29.700 -0.037 0.000 0.750 290 E HN 0.562 nan 8.360 nan 0.000 0.452 291 A N 0.269 123.068 122.820 -0.035 0.000 1.908 291 A HA 0.042 4.363 4.320 0.001 0.000 0.218 291 A C 2.471 180.036 177.584 -0.031 0.000 1.181 291 A CA 1.849 53.870 52.037 -0.027 0.000 0.627 291 A CB -0.534 18.457 19.000 -0.015 0.000 0.818 291 A HN 0.599 nan 8.150 nan 0.000 0.445 292 L N -0.174 121.029 121.223 -0.033 0.000 1.976 292 L HA -0.115 4.226 4.340 0.001 0.000 0.209 292 L C 2.156 178.956 176.870 -0.117 0.000 1.071 292 L CA 1.856 56.674 54.840 -0.037 0.000 0.746 292 L CB -0.382 41.671 42.059 -0.011 0.000 0.890 292 L HN 0.360 nan 8.230 nan 0.000 0.432 293 I N -0.013 120.449 120.570 -0.180 0.000 2.493 293 I HA -0.211 3.960 4.170 0.001 0.000 0.254 293 I C 2.632 178.632 176.117 -0.196 0.000 1.160 293 I CA 1.421 62.544 61.300 -0.295 0.000 1.445 293 I CB -1.184 36.644 38.000 -0.287 0.000 1.086 293 I HN 0.399 nan 8.210 nan 0.000 0.433 294 L N 0.139 121.291 121.223 -0.118 0.000 2.456 294 L HA -0.029 4.312 4.340 0.001 0.000 0.224 294 L C 1.361 178.195 176.870 -0.060 0.000 1.148 294 L CA 1.035 55.828 54.840 -0.078 0.000 0.825 294 L CB -1.529 40.498 42.059 -0.053 0.000 0.937 294 L HN 0.270 nan 8.230 nan 0.000 0.450 295 Q N 0.236 119.998 119.800 -0.064 0.000 2.304 295 Q HA 0.245 4.585 4.340 0.001 0.000 0.260 295 Q C -1.332 174.645 176.000 -0.038 0.000 0.965 295 Q CA -1.489 54.294 55.803 -0.032 0.000 0.898 295 Q CB 1.010 29.744 28.738 -0.007 0.000 1.196 295 Q HN 0.328 nan 8.270 nan 0.000 0.402 296 P HA -0.125 nan 4.420 nan 0.000 0.221 296 P C 0.918 178.220 177.300 0.004 0.000 1.150 296 P CA 0.795 63.892 63.100 -0.005 0.000 0.800 296 P CB 0.324 32.030 31.700 0.009 0.000 0.787 297 K N -0.587 119.823 120.400 0.017 0.000 2.155 297 K HA -0.013 4.307 4.320 0.001 0.000 0.203 297 K C 2.155 178.764 176.600 0.016 0.000 1.052 297 K CA 1.027 57.337 56.287 0.039 0.000 0.948 297 K CB -1.625 30.917 32.500 0.070 0.000 0.728 297 K HN 0.074 nan 8.250 nan 0.000 0.448 298 V N 1.010 120.894 119.914 -0.050 0.000 2.358 298 V HA -0.224 3.896 4.120 0.001 0.000 0.246 298 V C 2.413 178.326 176.094 -0.302 0.000 1.047 298 V CA 2.362 64.525 62.300 -0.228 0.000 1.035 298 V CB -1.023 30.605 31.823 -0.326 0.000 0.658 298 V HN 0.479 nan 8.190 nan 0.000 0.452 299 T N -0.405 114.028 114.554 -0.201 0.000 2.684 299 T HA -0.243 4.107 4.350 0.001 0.000 0.267 299 T C 2.008 176.726 174.700 0.030 0.000 1.036 299 T CA 1.893 63.921 62.100 -0.120 0.000 1.148 299 T CB -0.313 68.520 68.868 -0.058 0.000 0.863 299 T HN 0.601 nan 8.240 nan 0.000 0.436 300 E N 0.861 121.093 120.200 0.053 0.000 2.070 300 E HA -0.146 4.205 4.350 0.001 0.000 0.197 300 E C 2.228 178.896 176.600 0.113 0.000 1.004 300 E CA 1.223 57.683 56.400 0.100 0.000 0.805 300 E CB -0.694 29.052 29.700 0.077 0.000 0.744 300 E HN 0.701 nan 8.360 nan 0.000 0.451 301 I N -0.763 119.874 120.570 0.111 0.000 2.179 301 I HA -0.151 4.020 4.170 0.001 0.000 0.242 301 I C 2.345 178.581 176.117 0.197 0.000 1.088 301 I CA 1.573 62.962 61.300 0.147 0.000 1.357 301 I CB -0.382 37.704 38.000 0.144 0.000 1.051 301 I HN 0.255 nan 8.210 nan 0.000 0.409 302 F N 1.341 121.225 119.950 -0.110 0.000 2.126 302 F HA -0.207 4.320 4.527 0.000 0.000 0.299 302 F C 2.533 178.346 175.800 0.021 0.000 1.096 302 F CA 1.410 59.365 58.000 -0.075 0.000 1.255 302 F CB -0.828 38.102 39.000 -0.117 0.000 0.997 302 F HN 0.125 nan 8.300 nan 0.000 0.479 303 E N -0.563 119.784 120.200 0.245 0.000 2.106 303 E HA -0.194 4.157 4.350 0.001 0.000 0.192 303 E C 2.300 179.068 176.600 0.279 0.000 0.984 303 E CA 0.838 57.384 56.400 0.243 0.000 0.806 303 E CB -0.172 29.710 29.700 0.303 0.000 0.750 303 E HN 0.300 nan 8.360 nan 0.000 0.458 304 R N 0.889 121.487 120.500 0.162 0.000 2.066 304 R HA -0.081 4.260 4.340 0.001 0.000 0.232 304 R C 2.307 178.702 176.300 0.157 0.000 1.131 304 R CA 1.009 57.100 56.100 -0.016 0.000 0.955 304 R CB -0.133 30.009 30.300 -0.262 0.000 0.851 304 R HN 0.103 nan 8.270 nan 0.000 0.432 305 I N 0.800 121.485 120.570 0.191 0.000 2.163 305 I HA -0.337 3.833 4.170 0.001 0.000 0.243 305 I C 2.144 178.443 176.117 0.303 0.000 1.085 305 I CA 1.393 62.852 61.300 0.264 0.000 1.347 305 I CB -0.219 37.831 38.000 0.083 0.000 1.044 305 I HN 0.252 nan 8.210 nan 0.000 0.408 306 L N -0.722 120.627 121.223 0.209 0.000 2.109 306 L HA -0.200 4.140 4.340 0.001 0.000 0.207 306 L C 2.517 179.562 176.870 0.291 0.000 1.086 306 L CA 1.134 56.106 54.840 0.219 0.000 0.760 306 L CB -0.536 41.597 42.059 0.123 0.000 0.910 306 L HN 0.178 nan 8.230 nan 0.000 0.437 307 F N 0.846 120.903 119.950 0.179 0.000 2.102 307 F HA -0.221 4.306 4.527 0.000 0.000 0.298 307 F C 2.251 178.114 175.800 0.105 0.000 1.105 307 F CA 1.558 59.666 58.000 0.180 0.000 1.239 307 F CB -0.104 39.087 39.000 0.319 0.000 0.991 307 F HN -0.114 nan 8.300 nan 0.000 0.474 308 I N -1.444 119.218 120.570 0.152 0.000 2.252 308 I HA -0.289 3.881 4.170 0.001 0.000 0.245 308 I C 2.178 178.268 176.117 -0.045 0.000 1.102 308 I CA 1.412 62.659 61.300 -0.088 0.000 1.385 308 I CB -0.652 37.345 38.000 -0.005 0.000 1.064 308 I HN 0.364 nan 8.210 nan 0.000 0.414 309 W N 1.730 123.120 121.300 0.149 0.000 2.333 309 W HA -0.287 4.373 4.660 0.000 0.000 0.316 309 W C 2.661 179.214 176.519 0.056 0.000 1.215 309 W CA 2.352 59.803 57.345 0.176 0.000 1.278 309 W CB -0.261 29.208 29.460 0.015 0.000 1.154 309 W HN 0.110 nan 8.180 nan 0.000 0.486 310 A N 0.938 123.872 122.820 0.190 0.000 1.883 310 A HA -0.247 4.074 4.320 0.001 0.000 0.217 310 A C 2.101 179.524 177.584 -0.269 0.000 1.186 310 A CA 2.531 54.596 52.037 0.046 0.000 0.624 310 A CB -1.533 17.528 19.000 0.102 0.000 0.822 310 A HN 0.580 nan 8.150 nan 0.000 0.444 311 I N -3.072 117.180 120.570 -0.529 0.000 2.252 311 I HA -0.162 4.009 4.170 0.001 0.000 0.245 311 I C 2.065 177.851 176.117 -0.551 0.000 1.102 311 I CA 1.743 62.667 61.300 -0.627 0.000 1.385 311 I CB -0.543 36.799 38.000 -1.095 0.000 1.064 311 I HN 0.168 nan 8.210 nan 0.000 0.414 312 R N 0.069 120.174 120.500 -0.658 0.000 2.307 312 R HA 0.040 4.380 4.340 0.001 0.000 0.199 312 R C -0.250 175.510 176.300 -0.901 0.000 1.000 312 R CA 0.368 56.055 56.100 -0.689 0.000 1.023 312 R CB -0.180 29.678 30.300 -0.736 0.000 0.908 312 R HN 0.572 nan 8.270 nan 0.000 0.473 313 H N -0.264 118.418 119.070 -0.647 0.000 2.348 313 H HA 0.152 4.709 4.556 0.000 0.000 0.232 313 H C -1.794 173.315 175.328 -0.365 0.000 1.419 313 H CA -1.825 53.849 56.048 -0.623 0.000 1.416 313 H CB 1.018 30.043 29.762 -1.228 0.000 1.510 313 H HN -0.029 nan 8.280 nan 0.000 0.507 314 P HA -0.144 nan 4.420 nan 0.000 0.221 314 P C 1.473 178.774 177.300 0.003 0.000 1.150 314 P CA 1.005 64.067 63.100 -0.064 0.000 0.800 314 P CB 0.371 32.038 31.700 -0.054 0.000 0.787 315 A N -0.104 122.720 122.820 0.007 0.000 2.076 315 A HA -0.117 4.203 4.320 0.001 0.000 0.220 315 A C 2.240 179.896 177.584 0.120 0.000 1.160 315 A CA 2.088 54.162 52.037 0.062 0.000 0.653 315 A CB -0.977 18.057 19.000 0.057 0.000 0.801 315 A HN 0.260 nan 8.150 nan 0.000 0.455 316 S N -2.339 113.432 115.700 0.118 0.000 2.620 316 S HA 0.468 4.938 4.470 0.001 0.000 0.234 316 S C 1.292 176.012 174.600 0.201 0.000 1.064 316 S CA 0.589 58.913 58.200 0.206 0.000 0.920 316 S CB -0.273 63.126 63.200 0.331 0.000 0.826 316 S HN 1.677 nan 8.310 nan 0.000 0.557 317 G N 1.262 110.159 108.800 0.162 0.000 2.645 317 G HA2 -0.275 3.686 3.960 0.001 0.000 0.239 317 G HA3 -0.275 3.686 3.960 0.001 0.000 0.239 317 G C -0.548 174.546 174.900 0.324 0.000 1.331 317 G CA -0.083 45.130 45.100 0.187 0.000 0.890 317 G HN 0.490 nan 8.290 nan 0.000 0.572 318 Y N 0.158 120.559 120.300 0.167 0.000 2.316 318 Y HA 0.558 5.108 4.550 0.000 0.000 0.331 318 Y C 0.287 176.250 175.900 0.105 0.000 1.083 318 Y CA -0.347 57.838 58.100 0.141 0.000 1.206 318 Y CB 1.215 39.750 38.460 0.125 0.000 1.195 318 Y HN 0.652 nan 8.280 nan 0.000 0.497 319 V N 6.845 126.328 119.914 -0.718 0.000 2.569 319 V HA 0.197 4.317 4.120 0.001 0.000 0.301 319 V C -0.480 175.119 176.094 -0.825 0.000 1.044 319 V CA -1.224 60.749 62.300 -0.545 0.000 0.874 319 V CB 1.543 33.307 31.823 -0.100 0.000 1.002 319 V HN 0.788 nan 8.190 nan 0.000 0.424 320 Q N 2.103 121.541 119.800 -0.603 0.000 2.315 320 Q HA 0.386 4.727 4.340 0.001 0.000 0.289 320 Q C 1.213 177.136 176.000 -0.128 0.000 1.044 320 Q CA 1.620 57.230 55.803 -0.321 0.000 0.920 320 Q CB 0.596 29.306 28.738 -0.048 0.000 1.214 320 Q HN 1.203 nan 8.270 nan 0.000 0.392 321 G N 3.259 112.013 108.800 -0.077 0.000 2.561 321 G HA2 -0.271 3.689 3.960 0.001 0.000 0.203 321 G HA3 -0.271 3.689 3.960 0.001 0.000 0.203 321 G C 0.746 175.565 174.900 -0.135 0.000 1.101 321 G CA 0.161 45.242 45.100 -0.030 0.000 0.711 321 G HN 0.665 nan 8.290 nan 0.000 0.511 322 I N 3.245 123.591 120.570 -0.372 0.000 2.335 322 I HA -0.218 3.952 4.170 0.001 0.000 0.251 322 I C 2.838 178.822 176.117 -0.222 0.000 1.129 322 I CA 1.881 62.877 61.300 -0.506 0.000 1.402 322 I CB -0.516 37.033 38.000 -0.752 0.000 1.069 322 I HN 0.590 nan 8.210 nan 0.000 0.424 323 N N 0.789 119.479 118.700 -0.016 0.000 2.094 323 N HA -0.276 4.465 4.740 0.001 0.000 0.191 323 N C 1.339 176.879 175.510 0.050 0.000 1.023 323 N CA 1.881 54.989 53.050 0.096 0.000 0.857 323 N CB -0.859 37.772 38.487 0.240 0.000 1.013 323 N HN 0.323 nan 8.380 nan 0.000 0.426 324 D N 0.877 121.306 120.400 0.048 0.000 2.178 324 D HA -0.022 4.619 4.640 0.001 0.000 0.201 324 D C 2.077 178.413 176.300 0.061 0.000 0.980 324 D CA 0.438 54.477 54.000 0.065 0.000 0.842 324 D CB -0.102 40.736 40.800 0.063 0.000 0.948 324 D HN 0.353 nan 8.370 nan 0.000 0.472 325 L N 0.043 121.293 121.223 0.046 0.000 2.362 325 L HA -0.079 4.261 4.340 0.001 0.000 0.219 325 L C 2.321 179.293 176.870 0.170 0.000 1.134 325 L CA 0.131 55.075 54.840 0.173 0.000 0.807 325 L CB -0.194 41.879 42.059 0.023 0.000 0.927 325 L HN -0.065 nan 8.230 nan 0.000 0.447 326 V N -0.379 119.515 119.914 -0.032 0.000 2.358 326 V HA -0.249 3.872 4.120 0.001 0.000 0.246 326 V C 2.549 178.613 176.094 -0.049 0.000 1.047 326 V CA 2.333 64.534 62.300 -0.165 0.000 1.035 326 V CB -0.855 30.575 31.823 -0.655 0.000 0.658 326 V HN 0.472 nan 8.190 nan 0.000 0.452 327 T N 0.434 114.990 114.554 0.004 0.000 2.746 327 T HA -0.085 4.265 4.350 0.001 0.000 0.267 327 T C -0.112 174.627 174.700 0.066 0.000 1.039 327 T CA 1.780 63.977 62.100 0.162 0.000 1.142 327 T CB -1.214 67.764 68.868 0.185 0.000 0.866 327 T HN 0.468 nan 8.240 nan 0.000 0.444 328 P HA 0.035 nan 4.420 nan 0.000 0.219 328 P C 0.944 178.113 177.300 -0.220 0.000 1.150 328 P CA 0.765 63.687 63.100 -0.296 0.000 0.814 328 P CB -0.188 31.072 31.700 -0.733 0.000 0.787 329 F N -1.456 118.500 119.950 0.011 0.000 2.075 329 F HA -0.118 4.410 4.527 0.000 0.000 0.297 329 F C 2.287 177.830 175.800 -0.427 0.000 1.113 329 F CA 1.291 59.114 58.000 -0.295 0.000 1.218 329 F CB -1.613 37.290 39.000 -0.162 0.000 0.984 329 F HN -0.167 nan 8.300 nan 0.000 0.472 330 F N 0.606 120.551 119.950 -0.007 0.000 2.091 330 F HA -0.249 4.279 4.527 0.001 0.000 0.299 330 F C 2.262 178.099 175.800 0.062 0.000 1.103 330 F CA 1.588 59.639 58.000 0.086 0.000 1.228 330 F CB -0.649 38.454 39.000 0.171 0.000 0.984 330 F HN -0.219 nan 8.300 nan 0.000 0.477 331 V N -0.713 119.245 119.914 0.073 0.000 2.358 331 V HA -0.258 3.862 4.120 0.001 0.000 0.246 331 V C 2.339 178.324 176.094 -0.181 0.000 1.047 331 V CA 1.531 63.803 62.300 -0.048 0.000 1.035 331 V CB -0.573 31.255 31.823 0.008 0.000 0.658 331 V HN 0.268 nan 8.190 nan 0.000 0.452 332 V N -0.516 119.218 119.914 -0.300 0.000 2.358 332 V HA -0.202 3.918 4.120 0.001 0.000 0.246 332 V C 2.264 178.291 176.094 -0.111 0.000 1.047 332 V CA 1.987 64.055 62.300 -0.385 0.000 1.035 332 V CB -0.699 30.632 31.823 -0.820 0.000 0.658 332 V HN 0.429 nan 8.190 nan 0.000 0.452 333 F N -0.664 119.237 119.950 -0.082 0.000 2.146 333 F HA -0.043 4.484 4.527 0.001 0.000 0.298 333 F C 2.113 177.904 175.800 -0.015 0.000 1.096 333 F CA 0.712 58.707 58.000 -0.008 0.000 1.275 333 F CB -1.087 37.957 39.000 0.072 0.000 1.008 333 F HN 0.099 nan 8.300 nan 0.000 0.480 334 I N -0.616 119.937 120.570 -0.029 0.000 2.361 334 I HA -0.273 3.897 4.170 0.001 0.000 0.251 334 I C 2.194 178.329 176.117 0.030 0.000 1.133 334 I CA 1.157 62.399 61.300 -0.097 0.000 1.413 334 I CB -0.414 37.314 38.000 -0.453 0.000 1.073 334 I HN 0.118 nan 8.210 nan 0.000 0.424 335 C N 0.079 119.365 119.300 -0.024 0.000 2.432 335 C HA -0.126 4.335 4.460 0.001 0.000 0.282 335 C C 2.547 177.508 174.990 -0.049 0.000 1.388 335 C CA 0.822 59.816 59.018 -0.040 0.000 1.777 335 C CB -1.273 26.415 27.740 -0.086 0.000 1.882 335 C HN 0.531 nan 8.230 nan 0.000 0.520 336 E N -0.880 119.283 120.200 -0.061 0.000 2.333 336 E HA -0.165 4.185 4.350 0.001 0.000 0.198 336 E C 0.390 176.738 176.600 -0.421 0.000 1.007 336 E CA 1.124 57.369 56.400 -0.258 0.000 0.845 336 E CB 0.073 29.564 29.700 -0.348 0.000 0.766 336 E HN 0.839 nan 8.360 nan 0.000 0.507 337 Y N -0.522 119.763 120.300 -0.025 0.000 2.707 337 Y HA 0.295 4.846 4.550 0.001 0.000 0.249 337 Y C 0.088 175.978 175.900 -0.018 0.000 1.166 337 Y CA -0.648 57.443 58.100 -0.016 0.000 1.184 337 Y CB 0.509 38.963 38.460 -0.010 0.000 1.240 337 Y HN -0.009 nan 8.280 nan 0.000 0.547 338 I N -4.705 115.910 120.570 0.076 0.000 3.191 338 I HA 1.012 5.182 4.170 0.001 0.000 0.313 338 I C -0.409 175.713 176.117 0.008 0.000 1.193 338 I CA -1.291 60.035 61.300 0.045 0.000 0.968 338 I CB 1.511 39.534 38.000 0.038 0.000 1.262 338 I HN -0.139 nan 8.210 nan 0.000 0.456 347 D N 2.303 122.721 120.400 0.030 0.000 2.593 347 D HA 0.508 5.148 4.640 0.001 0.000 0.251 347 D C 0.423 176.753 176.300 0.050 0.000 1.140 347 D CA -0.255 53.767 54.000 0.037 0.000 0.855 347 D CB 2.897 43.712 40.800 0.025 0.000 1.267 347 D HN 0.206 nan 8.370 nan 0.000 0.532 348 V N 2.966 122.923 119.914 0.071 0.000 3.623 348 V HA -0.101 4.019 4.120 0.001 0.000 0.271 348 V C 2.238 178.375 176.094 0.071 0.000 1.248 348 V CA 1.331 63.687 62.300 0.093 0.000 1.156 348 V CB -0.176 31.744 31.823 0.161 0.000 0.870 348 V HN 0.617 nan 8.190 nan 0.000 0.453 349 S N 0.999 116.730 115.700 0.051 0.000 2.406 349 S HA -0.043 4.427 4.470 0.001 0.000 0.228 349 S C 1.895 176.516 174.600 0.035 0.000 1.020 349 S CA 1.187 59.411 58.200 0.040 0.000 0.965 349 S CB -0.422 62.796 63.200 0.030 0.000 0.798 349 S HN 0.514 nan 8.310 nan 0.000 0.488 350 G N 0.928 109.749 108.800 0.034 0.000 2.985 350 G HA2 0.357 4.317 3.960 0.001 0.000 0.209 350 G HA3 0.357 4.317 3.960 0.001 0.000 0.209 350 G C 0.118 175.037 174.900 0.032 0.000 1.165 350 G CA -0.200 44.918 45.100 0.031 0.000 0.776 350 G HN 0.410 nan 8.290 nan 0.000 0.541 351 V N 2.294 122.228 119.914 0.034 0.000 2.461 351 V HA 0.225 4.345 4.120 0.001 0.000 0.275 351 V C -1.730 174.368 176.094 0.006 0.000 1.047 351 V CA -1.598 60.715 62.300 0.021 0.000 0.955 351 V CB 1.345 33.178 31.823 0.015 0.000 0.988 351 V HN 0.069 nan 8.190 nan 0.000 0.471 352 P HA 0.177 nan 4.420 nan 0.000 0.269 352 P C 0.616 177.903 177.300 -0.021 0.000 1.215 352 P CA -0.133 62.961 63.100 -0.011 0.000 0.780 352 P CB 0.795 32.487 31.700 -0.013 0.000 0.898 353 A N 1.926 124.739 122.820 -0.011 0.000 1.930 353 A HA -0.190 4.130 4.320 0.001 0.000 0.217 353 A C 2.122 179.691 177.584 -0.025 0.000 1.175 353 A CA 1.635 53.666 52.037 -0.009 0.000 0.627 353 A CB -1.051 17.943 19.000 -0.011 0.000 0.815 353 A HN 0.664 nan 8.150 nan 0.000 0.443 354 E N -0.369 119.810 120.200 -0.035 0.000 2.051 354 E HA -0.137 4.213 4.350 0.001 0.000 0.192 354 E C 1.870 178.452 176.600 -0.030 0.000 0.991 354 E CA 1.485 57.862 56.400 -0.039 0.000 0.799 354 E CB -0.124 29.561 29.700 -0.026 0.000 0.748 354 E HN 0.320 nan 8.360 nan 0.000 0.449 355 V N 0.828 120.694 119.914 -0.079 0.000 2.427 355 V HA -0.223 3.897 4.120 0.001 0.000 0.248 355 V C 2.252 178.256 176.094 -0.150 0.000 1.051 355 V CA 1.061 63.244 62.300 -0.195 0.000 1.048 355 V CB -0.383 31.213 31.823 -0.378 0.000 0.666 355 V HN 0.327 nan 8.190 nan 0.000 0.456 356 L N -0.279 120.906 121.223 -0.063 0.000 2.083 356 L HA -0.165 4.176 4.340 0.001 0.000 0.209 356 L C 2.427 179.373 176.870 0.127 0.000 1.083 356 L CA 1.900 56.763 54.840 0.038 0.000 0.752 356 L CB -1.097 41.006 42.059 0.073 0.000 0.899 356 L HN 0.398 nan 8.230 nan 0.000 0.433 357 C N -0.590 118.777 119.300 0.111 0.000 2.440 357 C HA -0.095 4.365 4.460 0.001 0.000 0.278 357 C C 2.513 177.747 174.990 0.406 0.000 1.295 357 C CA 0.546 59.689 59.018 0.208 0.000 1.738 357 C CB -1.156 26.574 27.740 -0.017 0.000 1.987 357 C HN 0.586 nan 8.230 nan 0.000 0.492 358 N N 1.302 120.185 118.700 0.306 0.000 2.084 358 N HA -0.032 4.708 4.740 0.001 0.000 0.190 358 N C 1.495 177.112 175.510 0.180 0.000 1.030 358 N CA 1.263 54.483 53.050 0.282 0.000 0.849 358 N CB -0.492 38.092 38.487 0.161 0.000 1.012 358 N HN 0.471 nan 8.380 nan 0.000 0.423 359 I N 1.179 121.828 120.570 0.131 0.000 2.286 359 I HA -0.238 3.933 4.170 0.001 0.000 0.248 359 I C 2.417 178.688 176.117 0.258 0.000 1.115 359 I CA 1.053 62.453 61.300 0.167 0.000 1.392 359 I CB -0.168 37.887 38.000 0.090 0.000 1.065 359 I HN 0.269 nan 8.210 nan 0.000 0.418 360 E N 1.340 121.692 120.200 0.254 0.000 2.047 360 E HA -0.239 4.111 4.350 0.001 0.000 0.191 360 E C 2.319 178.860 176.600 -0.099 0.000 0.987 360 E CA 1.291 57.809 56.400 0.197 0.000 0.799 360 E CB -0.058 29.802 29.700 0.268 0.000 0.752 360 E HN 0.446 nan 8.360 nan 0.000 0.449 361 A N 1.608 124.356 122.820 -0.120 0.000 1.873 361 A HA -0.266 4.054 4.320 0.001 0.000 0.218 361 A C 1.867 179.359 177.584 -0.154 0.000 1.193 361 A CA 2.191 54.004 52.037 -0.373 0.000 0.629 361 A CB -0.846 18.113 19.000 -0.068 0.000 0.826 361 A HN 0.351 nan 8.150 nan 0.000 0.447 362 D N -0.640 119.771 120.400 0.019 0.000 2.123 362 D HA -0.097 4.543 4.640 0.001 0.000 0.196 362 D C 2.057 178.356 176.300 -0.002 0.000 0.992 362 D CA 1.838 55.790 54.000 -0.080 0.000 0.833 362 D CB -0.891 39.806 40.800 -0.171 0.000 0.954 362 D HN 0.442 nan 8.370 nan 0.000 0.455 363 T N 0.112 114.786 114.554 0.199 0.000 2.652 363 T HA -0.218 4.132 4.350 0.001 0.000 0.267 363 T C 1.791 176.372 174.700 -0.198 0.000 1.039 363 T CA 1.177 63.361 62.100 0.140 0.000 1.153 363 T CB -0.662 68.341 68.868 0.226 0.000 0.863 363 T HN 0.218 nan 8.240 nan 0.000 0.428 364 Y N 0.228 120.279 120.300 -0.415 0.000 2.114 364 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 364 Y C 2.036 177.641 175.900 -0.491 0.000 1.165 364 Y CA 1.328 59.101 58.100 -0.546 0.000 1.148 364 Y CB -0.479 37.423 38.460 -0.929 0.000 0.972 364 Y HN 0.301 nan 8.280 nan 0.000 0.504 365 W N -1.634 119.504 121.300 -0.271 0.000 2.418 365 W HA -0.101 4.559 4.660 0.001 0.000 0.292 365 W C 2.598 178.829 176.519 -0.479 0.000 1.213 365 W CA 0.856 58.010 57.345 -0.318 0.000 1.283 365 W CB -0.706 28.549 29.460 -0.342 0.000 1.119 365 W HN 0.053 nan 8.180 nan 0.000 0.542 366 C N -0.473 118.555 119.300 -0.454 0.000 2.475 366 C HA -0.123 4.338 4.460 0.001 0.000 0.279 366 C C 2.743 177.129 174.990 -1.006 0.000 1.322 366 C CA 0.793 59.451 59.018 -0.601 0.000 1.734 366 C CB -1.190 26.254 27.740 -0.494 0.000 2.005 366 C HN 0.403 nan 8.230 nan 0.000 0.495 367 M N 0.873 119.767 119.600 -1.177 0.000 2.159 367 M HA -0.157 4.324 4.480 0.001 0.000 0.263 367 M C 2.145 178.104 176.300 -0.568 0.000 1.063 367 M CA 1.702 56.508 55.300 -0.824 0.000 1.110 367 M CB -0.214 32.034 32.600 -0.587 0.000 1.374 367 M HN 0.338 nan 8.290 nan 0.000 0.411 368 S N 0.414 115.819 115.700 -0.491 0.000 2.402 368 S HA -0.119 4.352 4.470 0.001 0.000 0.229 368 S C 1.733 176.268 174.600 -0.109 0.000 1.021 368 S CA 1.240 59.293 58.200 -0.245 0.000 0.974 368 S CB -0.141 62.961 63.200 -0.163 0.000 0.800 368 S HN 0.399 nan 8.310 nan 0.000 0.484 369 K N 1.364 121.689 120.400 -0.125 0.000 2.103 369 K HA 0.160 4.480 4.320 0.001 0.000 0.204 369 K C 1.926 178.440 176.600 -0.144 0.000 1.052 369 K CA 0.487 56.741 56.287 -0.055 0.000 0.945 369 K CB -0.286 32.215 32.500 0.002 0.000 0.722 369 K HN 0.281 nan 8.250 nan 0.000 0.443 370 L N 0.301 121.346 121.223 -0.298 0.000 2.056 370 L HA -0.133 4.208 4.340 0.001 0.000 0.207 370 L C 1.670 178.298 176.870 -0.403 0.000 1.078 370 L CA 1.307 55.829 54.840 -0.531 0.000 0.749 370 L CB -0.068 41.535 42.059 -0.761 0.000 0.901 370 L HN 0.182 nan 8.230 nan 0.000 0.433 371 L N -0.373 120.661 121.223 -0.315 0.000 2.156 371 L HA -0.178 4.163 4.340 0.001 0.000 0.208 371 L C 2.118 178.967 176.870 -0.035 0.000 1.095 371 L CA 0.713 55.435 54.840 -0.197 0.000 0.770 371 L CB -0.677 41.198 42.059 -0.306 0.000 0.914 371 L HN 0.250 nan 8.230 nan 0.000 0.439 372 D N 0.361 120.754 120.400 -0.013 0.000 2.182 372 D HA -0.161 4.479 4.640 0.001 0.000 0.201 372 D C 2.110 178.425 176.300 0.025 0.000 0.986 372 D CA 1.535 55.562 54.000 0.046 0.000 0.847 372 D CB -0.208 40.630 40.800 0.064 0.000 0.942 372 D HN 0.362 nan 8.370 nan 0.000 0.467 373 G N 0.454 109.243 108.800 -0.019 0.000 2.551 373 G HA2 -0.013 3.947 3.960 0.001 0.000 0.216 373 G HA3 -0.013 3.947 3.960 0.001 0.000 0.216 373 G C 1.227 176.121 174.900 -0.010 0.000 1.137 373 G CA 0.166 45.263 45.100 -0.005 0.000 0.798 373 G HN 0.439 nan 8.290 nan 0.000 0.536 374 I N -2.861 117.692 120.570 -0.029 0.000 3.283 374 I HA 0.425 4.595 4.170 0.001 0.000 0.342 374 I C 1.220 177.341 176.117 0.007 0.000 1.510 374 I CA -0.452 60.829 61.300 -0.031 0.000 1.006 374 I CB 0.737 38.695 38.000 -0.069 0.000 1.596 374 I HN -0.084 nan 8.210 nan 0.000 0.509 375 Q N 1.936 121.762 119.800 0.044 0.000 2.084 375 Q HA -0.216 4.124 4.340 0.001 0.000 0.202 375 Q C 1.977 178.022 176.000 0.075 0.000 0.978 375 Q CA 2.777 58.641 55.803 0.102 0.000 0.844 375 Q CB 0.134 28.927 28.738 0.092 0.000 0.898 375 Q HN 0.870 nan 8.270 nan 0.000 0.426 376 D N -1.338 119.068 120.400 0.010 0.000 2.310 376 D HA -0.086 4.554 4.640 0.001 0.000 0.212 376 D C 1.255 177.492 176.300 -0.104 0.000 0.965 376 D CA 0.862 54.852 54.000 -0.016 0.000 0.879 376 D CB -0.535 40.253 40.800 -0.019 0.000 0.921 376 D HN 0.352 nan 8.370 nan 0.000 0.510 377 N N 0.042 118.597 118.700 -0.242 0.000 2.364 377 N HA -0.059 4.682 4.740 0.001 0.000 0.183 377 N C 0.226 175.286 175.510 -0.750 0.000 1.022 377 N CA 1.000 53.693 53.050 -0.595 0.000 0.883 377 N CB -0.311 37.596 38.487 -0.967 0.000 0.965 377 N HN 0.623 nan 8.380 nan 0.000 0.438 378 Y N -1.340 118.959 120.300 -0.002 0.000 2.675 378 Y HA 0.247 4.797 4.550 0.000 0.000 0.248 378 Y C 0.801 176.747 175.900 0.077 0.000 1.161 378 Y CA -0.735 57.377 58.100 0.021 0.000 1.203 378 Y CB -0.474 37.992 38.460 0.012 0.000 1.262 378 Y HN -0.139 nan 8.280 nan 0.000 0.544 379 T N -2.818 111.834 114.554 0.164 0.000 2.754 379 T HA 0.170 4.520 4.350 0.001 0.000 0.286 379 T C 0.003 174.805 174.700 0.170 0.000 0.997 379 T CA -0.633 61.571 62.100 0.174 0.000 0.982 379 T CB 0.685 69.639 68.868 0.143 0.000 1.027 379 T HN 0.115 nan 8.240 nan 0.000 0.529 380 F N 1.741 121.728 119.950 0.061 0.000 2.548 380 F HA 0.241 4.768 4.527 0.000 0.000 0.403 380 F C 1.440 177.264 175.800 0.039 0.000 1.004 380 F CA 0.955 58.985 58.000 0.049 0.000 1.177 380 F CB -0.725 38.298 39.000 0.037 0.000 0.974 380 F HN 1.103 nan 8.300 nan 0.000 0.541 381 A N 3.572 126.148 122.820 -0.406 0.000 3.396 381 A HA -0.336 3.984 4.320 0.001 0.000 0.267 381 A C 0.914 178.461 177.584 -0.062 0.000 1.139 381 A CA 1.157 53.053 52.037 -0.235 0.000 1.115 381 A CB -2.225 16.733 19.000 -0.071 0.000 1.133 381 A HN 0.963 nan 8.150 nan 0.000 0.920 382 Q N -3.527 116.254 119.800 -0.031 0.000 2.439 382 Q HA -0.234 4.106 4.340 0.001 0.000 0.325 382 Q C -1.105 174.871 176.000 -0.040 0.000 1.372 382 Q CA 0.610 56.391 55.803 -0.037 0.000 0.909 382 Q CB -1.424 27.302 28.738 -0.019 0.000 1.167 382 Q HN 0.735 nan 8.270 nan 0.000 0.418 383 P HA -0.214 nan 4.420 nan 0.000 0.216 383 P C 1.508 178.781 177.300 -0.045 0.000 1.150 383 P CA 1.967 65.060 63.100 -0.012 0.000 0.843 383 P CB -0.108 31.599 31.700 0.012 0.000 0.787 384 G N 0.243 108.994 108.800 -0.082 0.000 2.450 384 G HA2 -0.209 3.751 3.960 0.001 0.000 0.220 384 G HA3 -0.209 3.751 3.960 0.001 0.000 0.220 384 G C 1.530 176.350 174.900 -0.133 0.000 1.130 384 G CA 0.435 45.468 45.100 -0.111 0.000 0.760 384 G HN 0.164 nan 8.290 nan 0.000 0.557 385 I N 0.859 121.332 120.570 -0.162 0.000 2.193 385 I HA -0.086 4.084 4.170 0.001 0.000 0.240 385 I C 3.388 179.462 176.117 -0.071 0.000 1.084 385 I CA 1.657 62.853 61.300 -0.173 0.000 1.365 385 I CB -1.568 36.281 38.000 -0.253 0.000 1.064 385 I HN 0.423 nan 8.210 nan 0.000 0.410 386 Q N 0.547 120.337 119.800 -0.017 0.000 2.061 386 Q HA -0.261 4.079 4.340 0.001 0.000 0.204 386 Q C 2.168 178.146 176.000 -0.036 0.000 0.984 386 Q CA 2.421 58.222 55.803 -0.004 0.000 0.846 386 Q CB -1.066 27.676 28.738 0.007 0.000 0.902 386 Q HN 0.470 nan 8.270 nan 0.000 0.421 387 M N 0.538 120.112 119.600 -0.043 0.000 2.082 387 M HA -0.134 4.347 4.480 0.001 0.000 0.258 387 M C 2.011 178.270 176.300 -0.068 0.000 1.069 387 M CA 2.303 57.572 55.300 -0.051 0.000 1.102 387 M CB -0.192 32.380 32.600 -0.046 0.000 1.336 387 M HN 0.473 nan 8.290 nan 0.000 0.404 388 K N -1.231 119.125 120.400 -0.072 0.000 2.057 388 K HA -0.076 4.244 4.320 0.001 0.000 0.206 388 K C 1.774 178.324 176.600 -0.083 0.000 1.050 388 K CA 1.555 57.796 56.287 -0.076 0.000 0.935 388 K CB -0.371 32.092 32.500 -0.062 0.000 0.715 388 K HN 0.245 nan 8.250 nan 0.000 0.439 389 V N 1.671 121.539 119.914 -0.077 0.000 2.407 389 V HA -0.240 3.881 4.120 0.001 0.000 0.248 389 V C 2.229 178.236 176.094 -0.145 0.000 1.055 389 V CA 1.667 63.911 62.300 -0.092 0.000 1.049 389 V CB -0.369 31.408 31.823 -0.076 0.000 0.662 389 V HN 0.247 nan 8.190 nan 0.000 0.455 390 K N 0.456 120.781 120.400 -0.125 0.000 2.057 390 K HA -0.068 4.252 4.320 0.001 0.000 0.206 390 K C 2.013 178.508 176.600 -0.174 0.000 1.050 390 K CA 1.701 57.898 56.287 -0.149 0.000 0.935 390 K CB -0.402 32.041 32.500 -0.095 0.000 0.715 390 K HN 0.379 nan 8.250 nan 0.000 0.439 391 M N -0.021 119.493 119.600 -0.143 0.000 2.159 391 M HA -0.109 4.371 4.480 0.001 0.000 0.263 391 M C 1.888 178.077 176.300 -0.185 0.000 1.063 391 M CA 1.072 56.283 55.300 -0.149 0.000 1.110 391 M CB -0.315 32.206 32.600 -0.131 0.000 1.374 391 M HN 0.189 nan 8.290 nan 0.000 0.411 392 L N 0.829 121.944 121.223 -0.180 0.000 2.042 392 L HA -0.218 4.122 4.340 0.001 0.000 0.210 392 L C 2.250 178.963 176.870 -0.261 0.000 1.076 392 L CA 2.097 56.848 54.840 -0.149 0.000 0.749 392 L CB -0.733 41.300 42.059 -0.043 0.000 0.893 392 L HN 0.370 nan 8.230 nan 0.000 0.432 393 E N -0.932 118.943 120.200 -0.542 0.000 2.051 393 E HA -0.238 4.112 4.350 0.001 0.000 0.192 393 E C 1.936 178.271 176.600 -0.442 0.000 0.991 393 E CA 1.335 57.163 56.400 -0.954 0.000 0.799 393 E CB -0.098 29.012 29.700 -0.984 0.000 0.748 393 E HN 0.516 nan 8.360 nan 0.000 0.449 394 E N 0.611 120.637 120.200 -0.290 0.000 2.085 394 E HA -0.200 4.150 4.350 0.001 0.000 0.194 394 E C 2.175 178.679 176.600 -0.160 0.000 0.994 394 E CA 0.674 56.953 56.400 -0.202 0.000 0.801 394 E CB -0.398 29.218 29.700 -0.140 0.000 0.743 394 E HN 0.283 nan 8.360 nan 0.000 0.453 395 L N 0.783 121.926 121.223 -0.134 0.000 2.017 395 L HA -0.144 4.196 4.340 0.001 0.000 0.208 395 L C 2.328 179.187 176.870 -0.020 0.000 1.073 395 L CA 1.436 56.235 54.840 -0.067 0.000 0.745 395 L CB -0.699 41.300 42.059 -0.100 0.000 0.894 395 L HN -0.089 nan 8.230 nan 0.000 0.432 396 V N -0.253 119.662 119.914 0.003 0.000 2.453 396 V HA -0.207 3.913 4.120 0.001 0.000 0.247 396 V C 2.755 178.868 176.094 0.032 0.000 1.048 396 V CA 1.459 63.827 62.300 0.113 0.000 1.049 396 V CB -0.937 31.085 31.823 0.332 0.000 0.672 396 V HN 0.730 nan 8.190 nan 0.000 0.457 397 S N 0.683 116.247 115.700 -0.226 0.000 2.400 397 S HA -0.250 4.221 4.470 0.001 0.000 0.232 397 S C 2.039 176.549 174.600 -0.149 0.000 1.025 397 S CA 1.527 59.446 58.200 -0.468 0.000 0.993 397 S CB -0.404 62.272 63.200 -0.874 0.000 0.808 397 S HN 0.625 nan 8.310 nan 0.000 0.478 398 R N 0.856 121.304 120.500 -0.086 0.000 2.080 398 R HA 0.277 4.618 4.340 0.001 0.000 0.222 398 R C 2.624 178.938 176.300 0.023 0.000 1.107 398 R CA 1.398 57.485 56.100 -0.022 0.000 0.980 398 R CB -0.431 29.859 30.300 -0.015 0.000 0.879 398 R HN 0.686 nan 8.270 nan 0.000 0.439 399 I N -2.132 118.466 120.570 0.047 0.000 2.703 399 I HA 0.107 4.278 4.170 0.001 0.000 0.259 399 I C 0.134 176.301 176.117 0.084 0.000 1.151 399 I CA 1.038 62.381 61.300 0.073 0.000 1.470 399 I CB 0.305 38.364 38.000 0.097 0.000 1.112 399 I HN -0.125 nan 8.210 nan 0.000 0.437 400 D N 1.557 122.018 120.400 0.101 0.000 2.621 400 D HA 0.257 4.897 4.640 0.001 0.000 0.274 400 D C 1.177 177.570 176.300 0.154 0.000 1.215 400 D CA 0.533 54.605 54.000 0.121 0.000 0.810 400 D CB 1.160 42.043 40.800 0.140 0.000 1.248 400 D HN 0.352 nan 8.370 nan 0.000 0.517 401 E N 1.064 121.339 120.200 0.125 0.000 2.219 401 E HA -0.260 4.090 4.350 0.001 0.000 0.198 401 E C 1.553 178.273 176.600 0.200 0.000 0.998 401 E CA 1.589 58.084 56.400 0.158 0.000 0.818 401 E CB -0.450 29.314 29.700 0.107 0.000 0.741 401 E HN 0.574 nan 8.360 nan 0.000 0.477 402 Q N -0.677 119.214 119.800 0.151 0.000 2.137 402 Q HA -0.032 4.309 4.340 0.001 0.000 0.198 402 Q C 2.339 178.431 176.000 0.153 0.000 0.960 402 Q CA 1.168 57.051 55.803 0.132 0.000 0.847 402 Q CB 0.037 28.825 28.738 0.082 0.000 0.915 402 Q HN 0.476 nan 8.270 nan 0.000 0.448 403 V N -0.021 119.993 119.914 0.166 0.000 2.379 403 V HA -0.232 3.888 4.120 0.001 0.000 0.245 403 V C 2.090 178.327 176.094 0.238 0.000 1.044 403 V CA 2.144 64.549 62.300 0.176 0.000 1.036 403 V CB -0.615 31.305 31.823 0.162 0.000 0.664 403 V HN 0.517 nan 8.190 nan 0.000 0.453 404 H N 0.759 119.947 119.070 0.198 0.000 2.319 404 H HA -0.158 4.399 4.556 0.001 0.000 0.299 404 H C 2.462 177.910 175.328 0.200 0.000 1.092 404 H CA 2.131 58.328 56.048 0.248 0.000 1.302 404 H CB -0.016 29.900 29.762 0.257 0.000 1.373 404 H HN 0.262 nan 8.280 nan 0.000 0.497 405 R N -1.387 119.204 120.500 0.152 0.000 2.090 405 R HA -0.122 4.219 4.340 0.001 0.000 0.228 405 R C 2.239 178.602 176.300 0.105 0.000 1.110 405 R CA 1.309 57.459 56.100 0.084 0.000 0.973 405 R CB -0.368 30.017 30.300 0.142 0.000 0.869 405 R HN 0.498 nan 8.270 nan 0.000 0.440 406 H N 0.983 120.095 119.070 0.070 0.000 2.389 406 H HA -0.012 4.545 4.556 0.001 0.000 0.299 406 H C 1.899 177.316 175.328 0.148 0.000 1.081 406 H CA 1.409 57.535 56.048 0.130 0.000 1.345 406 H CB -0.053 29.757 29.762 0.081 0.000 1.393 406 H HN 0.035 nan 8.280 nan 0.000 0.520 407 L N -0.227 121.027 121.223 0.051 0.000 1.994 407 L HA -0.174 4.166 4.340 0.001 0.000 0.208 407 L C 2.333 179.162 176.870 -0.069 0.000 1.071 407 L CA 1.863 56.670 54.840 -0.054 0.000 0.745 407 L CB -0.528 41.451 42.059 -0.134 0.000 0.892 407 L HN 0.367 nan 8.230 nan 0.000 0.431 408 D N -0.476 119.864 120.400 -0.099 0.000 2.144 408 D HA -0.248 4.392 4.640 0.001 0.000 0.199 408 D C 2.180 178.426 176.300 -0.090 0.000 0.984 408 D CA 1.087 55.031 54.000 -0.094 0.000 0.834 408 D CB 0.111 40.837 40.800 -0.123 0.000 0.955 408 D HN 0.103 nan 8.370 nan 0.000 0.465 409 Q N -0.573 119.166 119.800 -0.102 0.000 2.124 409 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 409 Q C 0.923 176.684 176.000 -0.398 0.000 0.977 409 Q CA 1.578 57.255 55.803 -0.210 0.000 0.850 409 Q CB -0.242 28.385 28.738 -0.185 0.000 0.901 409 Q HN 0.502 nan 8.270 nan 0.000 0.429 410 H N -0.654 118.288 119.070 -0.213 0.000 2.519 410 H HA 0.235 4.792 4.556 0.001 0.000 0.289 410 H C -0.447 174.807 175.328 -0.123 0.000 1.040 410 H CA 0.589 56.522 56.048 -0.193 0.000 1.165 410 H CB 0.388 29.972 29.762 -0.297 0.000 1.462 410 H HN 0.012 nan 8.280 nan 0.000 0.555 411 E N -0.459 119.713 120.200 -0.047 0.000 2.360 411 E HA -0.137 4.213 4.350 0.001 0.000 0.238 411 E C -0.304 176.290 176.600 -0.010 0.000 1.186 411 E CA 0.644 57.025 56.400 -0.032 0.000 0.719 411 E CB -2.258 27.420 29.700 -0.036 0.000 1.236 411 E HN 0.281 nan 8.360 nan 0.000 0.386 412 V N 0.708 120.618 119.914 -0.007 0.000 2.383 412 V HA 0.398 4.518 4.120 0.001 0.000 0.275 412 V C 0.896 176.994 176.094 0.008 0.000 1.036 412 V CA -0.368 61.941 62.300 0.014 0.000 0.889 412 V CB 1.543 33.381 31.823 0.025 0.000 0.985 412 V HN 0.287 nan 8.190 nan 0.000 0.459 413 R N 2.955 123.460 120.500 0.008 0.000 2.410 413 R HA 0.317 4.657 4.340 0.001 0.000 0.288 413 R C 0.327 176.560 176.300 -0.112 0.000 1.051 413 R CA -0.438 55.663 56.100 0.002 0.000 1.021 413 R CB 0.928 31.222 30.300 -0.010 0.000 1.032 413 R HN 0.659 nan 8.270 nan 0.000 0.481 414 Y N 1.213 121.364 120.300 -0.249 0.000 2.165 414 Y HA -0.262 4.289 4.550 0.000 0.000 0.286 414 Y C 2.032 177.414 175.900 -0.864 0.000 1.155 414 Y CA 1.257 58.944 58.100 -0.688 0.000 1.164 414 Y CB -0.149 38.092 38.460 -0.366 0.000 0.978 414 Y HN 0.512 nan 8.280 nan 0.000 0.513 415 L N 0.407 121.475 121.223 -0.257 0.000 2.127 415 L HA -0.274 4.067 4.340 0.001 0.000 0.211 415 L C 2.052 178.796 176.870 -0.210 0.000 1.089 415 L CA 1.798 56.526 54.840 -0.186 0.000 0.757 415 L CB -0.713 41.297 42.059 -0.082 0.000 0.899 415 L HN 0.284 nan 8.230 nan 0.000 0.434 416 Q N -1.602 118.067 119.800 -0.218 0.000 2.226 416 Q HA -0.177 4.163 4.340 0.001 0.000 0.204 416 Q C 1.746 177.706 176.000 -0.067 0.000 0.975 416 Q CA 1.982 57.717 55.803 -0.113 0.000 0.866 416 Q CB -0.122 28.598 28.738 -0.030 0.000 0.915 416 Q HN 0.779 nan 8.270 nan 0.000 0.440 417 F N -3.685 116.148 119.950 -0.195 0.000 2.667 417 F HA 0.515 5.042 4.527 0.001 0.000 0.288 417 F C 1.810 177.274 175.800 -0.559 0.000 1.086 417 F CA 0.138 57.953 58.000 -0.308 0.000 1.297 417 F CB -0.408 38.371 39.000 -0.369 0.000 1.059 417 F HN -0.152 nan 8.300 nan 0.000 0.624 418 A N 0.372 122.526 122.820 -1.109 0.000 2.123 418 A HA 0.046 4.366 4.320 0.001 0.000 0.214 418 A C 1.941 179.396 177.584 -0.214 0.000 1.152 418 A CA 0.548 52.078 52.037 -0.845 0.000 0.728 418 A CB -1.389 17.134 19.000 -0.794 0.000 0.814 418 A HN 0.501 nan 8.150 nan 0.000 0.464 419 F N 0.943 120.748 119.950 -0.242 0.000 2.091 419 F HA -0.238 4.290 4.527 0.001 0.000 0.299 419 F C 2.285 178.103 175.800 0.028 0.000 1.103 419 F CA 2.284 60.231 58.000 -0.089 0.000 1.228 419 F CB -0.181 38.767 39.000 -0.088 0.000 0.984 419 F HN 0.206 nan 8.300 nan 0.000 0.477 420 R N -0.725 119.906 120.500 0.219 0.000 2.096 420 R HA -0.206 4.135 4.340 0.001 0.000 0.235 420 R C 2.138 178.619 176.300 0.301 0.000 1.127 420 R CA 1.914 58.154 56.100 0.233 0.000 0.968 420 R CB -0.606 29.889 30.300 0.325 0.000 0.861 420 R HN 0.400 nan 8.270 nan 0.000 0.440 421 W N 0.019 121.379 121.300 0.100 0.000 2.342 421 W HA -0.163 4.498 4.660 0.001 0.000 0.297 421 W C 1.957 178.589 176.519 0.187 0.000 1.213 421 W CA 0.708 58.142 57.345 0.148 0.000 1.251 421 W CB -0.552 29.022 29.460 0.190 0.000 1.136 421 W HN 0.142 nan 8.180 nan 0.000 0.526 422 M N -0.956 118.802 119.600 0.264 0.000 2.216 422 M HA -0.058 4.423 4.480 0.001 0.000 0.264 422 M C 1.783 178.032 176.300 -0.085 0.000 1.080 422 M CA 1.303 56.676 55.300 0.120 0.000 1.153 422 M CB -1.914 30.655 32.600 -0.051 0.000 1.356 422 M HN 0.036 nan 8.290 nan 0.000 0.432 423 N N 1.262 119.802 118.700 -0.267 0.000 2.120 423 N HA -0.140 4.600 4.740 0.001 0.000 0.188 423 N C 0.714 176.224 175.510 -0.000 0.000 1.024 423 N CA 1.414 54.295 53.050 -0.283 0.000 0.852 423 N CB -0.053 38.092 38.487 -0.570 0.000 1.003 423 N HN 0.339 nan 8.380 nan 0.000 0.424 424 N N -0.004 118.722 118.700 0.044 0.000 2.235 424 N HA 0.284 5.024 4.740 0.001 0.000 0.209 424 N C -0.628 174.962 175.510 0.134 0.000 1.122 424 N CA -0.048 53.061 53.050 0.098 0.000 0.845 424 N CB 0.323 38.874 38.487 0.105 0.000 1.004 424 N HN 0.112 nan 8.380 nan 0.000 0.499 425 L N 0.785 122.064 121.223 0.094 0.000 3.677 425 L HA -0.285 4.055 4.340 0.001 0.000 0.464 425 L C -0.083 176.938 176.870 0.252 0.000 1.278 425 L CA -0.009 54.846 54.840 0.025 0.000 0.806 425 L CB -1.360 40.741 42.059 0.070 0.000 1.610 425 L HN 0.346 nan 8.230 nan 0.000 0.867 426 L N -3.454 117.912 121.223 0.237 0.000 4.988 426 L HA -0.385 3.956 4.340 0.001 0.000 0.439 426 L C 1.932 178.769 176.870 -0.056 0.000 1.080 426 L CA 1.545 56.389 54.840 0.006 0.000 1.018 426 L CB -1.047 40.917 42.059 -0.158 0.000 1.945 426 L HN 0.543 nan 8.230 nan 0.000 0.782 427 M N -1.056 118.564 119.600 0.034 0.000 2.374 427 M HA -0.109 4.371 4.480 0.001 0.000 0.264 427 M C 1.761 178.044 176.300 -0.029 0.000 1.067 427 M CA 1.391 56.677 55.300 -0.022 0.000 1.103 427 M CB -0.181 32.421 32.600 0.004 0.000 1.402 427 M HN 0.237 nan 8.290 nan 0.000 0.444 428 R N 0.446 120.955 120.500 0.015 0.000 2.310 428 R HA 0.024 4.365 4.340 0.001 0.000 0.202 428 R C 0.650 176.946 176.300 -0.007 0.000 0.933 428 R CA 0.626 56.741 56.100 0.024 0.000 1.054 428 R CB -0.027 30.325 30.300 0.086 0.000 0.985 428 R HN 0.422 nan 8.270 nan 0.000 0.489 429 E N -0.017 120.136 120.200 -0.080 0.000 2.572 429 E HA 0.091 4.442 4.350 0.001 0.000 0.220 429 E C 0.811 177.297 176.600 -0.189 0.000 0.945 429 E CA 0.102 56.429 56.400 -0.122 0.000 1.070 429 E CB 0.926 30.502 29.700 -0.207 0.000 1.090 429 E HN 0.080 nan 8.360 nan 0.000 0.506 430 V N -1.804 117.990 119.914 -0.199 0.000 3.114 430 V HA 0.632 4.752 4.120 0.001 0.000 0.308 430 V C -3.018 173.003 176.094 -0.122 0.000 1.168 430 V CA -2.875 59.312 62.300 -0.189 0.000 1.015 430 V CB 1.806 33.518 31.823 -0.184 0.000 1.050 430 V HN -0.278 nan 8.190 nan 0.000 0.433 431 P HA 0.204 nan 4.420 nan 0.000 0.269 431 P C 0.729 177.975 177.300 -0.091 0.000 1.215 431 P CA -0.242 62.820 63.100 -0.063 0.000 0.780 431 P CB 0.595 32.282 31.700 -0.022 0.000 0.898 432 L N 3.479 124.643 121.223 -0.098 0.000 2.043 432 L HA -0.227 4.113 4.340 0.001 0.000 0.212 432 L C 2.459 179.238 176.870 -0.152 0.000 1.075 432 L CA 1.894 56.650 54.840 -0.140 0.000 0.752 432 L CB -0.938 41.056 42.059 -0.108 0.000 0.891 432 L HN 0.367 nan 8.230 nan 0.000 0.432 433 R N -1.379 119.059 120.500 -0.103 0.000 2.103 433 R HA -0.206 4.134 4.340 0.001 0.000 0.242 433 R C 2.161 178.400 176.300 -0.101 0.000 1.142 433 R CA 1.968 58.010 56.100 -0.097 0.000 0.960 433 R CB -1.938 28.327 30.300 -0.058 0.000 0.858 433 R HN 0.449 nan 8.270 nan 0.000 0.439 434 C N 0.714 119.967 119.300 -0.078 0.000 2.457 434 C HA 0.032 4.493 4.460 0.001 0.000 0.278 434 C C 2.742 177.648 174.990 -0.141 0.000 1.309 434 C CA 0.957 59.939 59.018 -0.060 0.000 1.735 434 C CB -0.758 27.004 27.740 0.037 0.000 1.992 434 C HN 0.596 nan 8.230 nan 0.000 0.493 435 T N 1.856 116.277 114.554 -0.223 0.000 2.665 435 T HA -0.169 4.182 4.350 0.001 0.000 0.268 435 T C 1.632 176.036 174.700 -0.492 0.000 1.035 435 T CA 1.670 63.517 62.100 -0.420 0.000 1.151 435 T CB -0.355 68.177 68.868 -0.558 0.000 0.862 435 T HN 0.480 nan 8.240 nan 0.000 0.438 436 I N 0.645 121.016 120.570 -0.332 0.000 2.208 436 I HA -0.205 3.965 4.170 0.001 0.000 0.245 436 I C 2.761 178.918 176.117 0.067 0.000 1.097 436 I CA 1.217 62.449 61.300 -0.113 0.000 1.363 436 I CB -0.256 37.640 38.000 -0.173 0.000 1.051 436 I HN 0.065 nan 8.210 nan 0.000 0.413 437 R N 1.148 121.622 120.500 -0.045 0.000 2.066 437 R HA -0.156 4.184 4.340 0.001 0.000 0.232 437 R C 2.098 178.350 176.300 -0.079 0.000 1.131 437 R CA 1.539 57.617 56.100 -0.037 0.000 0.955 437 R CB -0.941 29.315 30.300 -0.073 0.000 0.851 437 R HN 0.177 nan 8.270 nan 0.000 0.432 438 L N -0.476 120.659 121.223 -0.147 0.000 2.013 438 L HA -0.165 4.176 4.340 0.001 0.000 0.212 438 L C 1.572 178.247 176.870 -0.326 0.000 1.073 438 L CA 1.803 56.467 54.840 -0.294 0.000 0.753 438 L CB -0.709 41.168 42.059 -0.303 0.000 0.890 438 L HN 0.317 nan 8.230 nan 0.000 0.432 439 W N -0.179 120.880 121.300 -0.401 0.000 2.595 439 W HA -0.036 4.625 4.660 0.000 0.000 0.257 439 W C 2.240 178.569 176.519 -0.317 0.000 1.267 439 W CA 0.262 57.368 57.345 -0.397 0.000 1.300 439 W CB -0.945 28.338 29.460 -0.295 0.000 1.120 439 W HN 0.231 nan 8.180 nan 0.000 0.618 440 D N -0.532 119.950 120.400 0.135 0.000 2.104 440 D HA -0.161 4.480 4.640 0.001 0.000 0.194 440 D C 2.029 178.300 176.300 -0.048 0.000 0.994 440 D CA 2.351 56.442 54.000 0.151 0.000 0.830 440 D CB -0.779 40.117 40.800 0.159 0.000 0.959 440 D HN 0.050 nan 8.370 nan 0.000 0.452 441 T N 0.295 114.731 114.554 -0.196 0.000 2.812 441 T HA -0.125 4.225 4.350 0.001 0.000 0.264 441 T C 1.777 176.391 174.700 -0.144 0.000 1.042 441 T CA 0.597 62.491 62.100 -0.344 0.000 1.140 441 T CB -0.317 68.183 68.868 -0.614 0.000 0.870 441 T HN 0.110 nan 8.240 nan 0.000 0.445 442 Y N 1.808 121.892 120.300 -0.361 0.000 2.207 442 Y HA -0.059 4.491 4.550 0.001 0.000 0.287 442 Y C 2.573 178.135 175.900 -0.562 0.000 1.156 442 Y CA 0.418 58.138 58.100 -0.634 0.000 1.182 442 Y CB -0.906 36.717 38.460 -1.395 0.000 0.979 442 Y HN 0.311 nan 8.280 nan 0.000 0.521 443 Q N -0.894 118.769 119.800 -0.228 0.000 2.297 443 Q HA -0.078 4.263 4.340 0.001 0.000 0.204 443 Q C 2.182 178.202 176.000 0.033 0.000 0.962 443 Q CA 1.222 56.996 55.803 -0.047 0.000 0.879 443 Q CB 0.104 28.779 28.738 -0.104 0.000 0.947 443 Q HN 0.316 nan 8.270 nan 0.000 0.462 444 S N 0.092 115.816 115.700 0.040 0.000 2.421 444 S HA -0.036 4.435 4.470 0.001 0.000 0.224 444 S C 0.558 175.251 174.600 0.155 0.000 1.035 444 S CA 0.100 58.378 58.200 0.131 0.000 0.953 444 S CB 0.096 63.415 63.200 0.197 0.000 0.810 444 S HN 0.255 nan 8.310 nan 0.000 0.497 445 E N 3.166 123.440 120.200 0.123 0.000 2.354 445 E HA 0.194 4.545 4.350 0.001 0.000 0.269 445 E C -2.655 173.973 176.600 0.047 0.000 1.036 445 E CA -2.433 54.022 56.400 0.092 0.000 0.876 445 E CB 0.499 30.175 29.700 -0.040 0.000 1.009 445 E HN 0.047 nan 8.360 nan 0.000 0.416 446 P HA 0.051 nan 4.420 nan 0.000 0.271 446 P C -0.899 176.432 177.300 0.051 0.000 1.226 446 P CA 0.111 63.240 63.100 0.048 0.000 0.765 446 P CB 0.448 32.173 31.700 0.041 0.000 0.835 447 D N 2.177 122.611 120.400 0.057 0.000 2.699 447 D HA -0.147 4.493 4.640 0.001 0.000 0.239 447 D C 1.471 177.795 176.300 0.040 0.000 1.136 447 D CA 1.295 55.331 54.000 0.060 0.000 0.668 447 D CB -1.480 39.356 40.800 0.060 0.000 1.060 447 D HN 0.625 nan 8.370 nan 0.000 0.429 448 G N -0.274 108.516 108.800 -0.017 0.000 2.514 448 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 448 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 448 G C 1.328 175.918 174.900 -0.516 0.000 1.198 448 G CA 0.729 45.713 45.100 -0.193 0.000 0.780 448 G HN 0.393 nan 8.290 nan 0.000 0.565 449 F N 0.618 120.344 119.950 -0.373 0.000 2.325 449 F HA 0.115 4.643 4.527 0.001 0.000 0.299 449 F C 3.006 178.616 175.800 -0.317 0.000 1.090 449 F CA 1.089 58.781 58.000 -0.514 0.000 1.392 449 F CB -0.168 38.583 39.000 -0.416 0.000 1.053 449 F HN 0.184 nan 8.300 nan 0.000 0.521 450 S N -1.281 114.420 115.700 0.002 0.000 2.348 450 S HA -0.091 4.379 4.470 0.001 0.000 0.219 450 S C 2.128 176.734 174.600 0.010 0.000 1.033 450 S CA 1.595 59.799 58.200 0.006 0.000 0.974 450 S CB -0.458 62.758 63.200 0.028 0.000 0.868 450 S HN 0.587 nan 8.310 nan 0.000 0.459 451 H N -1.622 117.474 119.070 0.043 0.000 2.408 451 H HA 0.365 4.921 4.556 0.001 0.000 0.271 451 H C 1.624 177.073 175.328 0.201 0.000 0.957 451 H CA 0.673 56.782 56.048 0.101 0.000 1.170 451 H CB -0.931 28.913 29.762 0.137 0.000 1.458 451 H HN 0.409 nan 8.280 nan 0.000 0.491 452 F N 1.642 121.620 119.950 0.046 0.000 2.269 452 F HA -0.040 4.487 4.527 0.001 0.000 0.301 452 F C 2.349 178.207 175.800 0.096 0.000 1.082 452 F CA 1.984 60.079 58.000 0.158 0.000 1.360 452 F CB -0.676 38.388 39.000 0.107 0.000 1.041 452 F HN 0.578 nan 8.300 nan 0.000 0.512 453 H N -0.198 118.686 119.070 -0.311 0.000 2.422 453 H HA -0.135 4.421 4.556 0.001 0.000 0.298 453 H C 2.194 177.431 175.328 -0.152 0.000 1.098 453 H CA 2.187 58.040 56.048 -0.324 0.000 1.315 453 H CB -0.350 29.181 29.762 -0.385 0.000 1.382 453 H HN 0.216 nan 8.280 nan 0.000 0.523 454 L N -0.541 120.537 121.223 -0.243 0.000 2.083 454 L HA -0.135 4.206 4.340 0.001 0.000 0.209 454 L C 2.367 178.987 176.870 -0.418 0.000 1.083 454 L CA 2.166 56.796 54.840 -0.349 0.000 0.752 454 L CB -1.979 39.833 42.059 -0.412 0.000 0.899 454 L HN 0.452 nan 8.230 nan 0.000 0.433 455 Y N -0.744 119.436 120.300 -0.200 0.000 2.337 455 Y HA -0.006 4.544 4.550 0.001 0.000 0.293 455 Y C 2.584 178.367 175.900 -0.194 0.000 1.123 455 Y CA 1.526 59.518 58.100 -0.180 0.000 1.201 455 Y CB -0.436 37.900 38.460 -0.207 0.000 1.011 455 Y HN 0.129 nan 8.280 nan 0.000 0.545 456 V N -1.639 118.158 119.914 -0.195 0.000 2.358 456 V HA -0.305 3.815 4.120 0.001 0.000 0.246 456 V C 2.298 178.380 176.094 -0.020 0.000 1.047 456 V CA 1.568 63.800 62.300 -0.114 0.000 1.035 456 V CB -0.876 30.900 31.823 -0.078 0.000 0.658 456 V HN 0.521 nan 8.190 nan 0.000 0.452 457 C N 0.238 119.482 119.300 -0.094 0.000 2.429 457 C HA -0.110 4.350 4.460 0.001 0.000 0.277 457 C C 3.106 178.306 174.990 0.349 0.000 1.262 457 C CA 0.851 59.947 59.018 0.130 0.000 1.733 457 C CB -1.317 26.498 27.740 0.126 0.000 2.010 457 C HN 0.634 nan 8.230 nan 0.000 0.483 458 A N 0.430 123.377 122.820 0.211 0.000 1.908 458 A HA 0.015 4.336 4.320 0.001 0.000 0.218 458 A C 2.342 180.078 177.584 0.253 0.000 1.181 458 A CA 2.196 54.380 52.037 0.247 0.000 0.627 458 A CB -0.870 18.219 19.000 0.149 0.000 0.818 458 A HN 0.595 nan 8.150 nan 0.000 0.445 459 A N -1.647 121.298 122.820 0.208 0.000 1.968 459 A HA 0.067 4.387 4.320 0.001 0.000 0.217 459 A C 1.979 179.690 177.584 0.211 0.000 1.169 459 A CA 1.399 53.544 52.037 0.181 0.000 0.638 459 A CB -0.623 18.466 19.000 0.148 0.000 0.812 459 A HN 0.561 nan 8.150 nan 0.000 0.446 460 F N 0.232 120.230 119.950 0.079 0.000 2.102 460 F HA -0.147 4.380 4.527 0.000 0.000 0.298 460 F C 1.878 177.812 175.800 0.223 0.000 1.105 460 F CA 1.619 59.665 58.000 0.076 0.000 1.239 460 F CB -0.474 38.466 39.000 -0.100 0.000 0.991 460 F HN 0.212 nan 8.300 nan 0.000 0.474 461 L N -0.098 121.356 121.223 0.386 0.000 1.989 461 L HA -0.176 4.164 4.340 0.001 0.000 0.211 461 L C 2.349 179.376 176.870 0.261 0.000 1.071 461 L CA 1.676 56.784 54.840 0.447 0.000 0.749 461 L CB -1.137 41.269 42.059 0.578 0.000 0.890 461 L HN 0.045 nan 8.230 nan 0.000 0.431 462 V N -0.120 119.908 119.914 0.190 0.000 2.490 462 V HA -0.286 3.834 4.120 0.001 0.000 0.250 462 V C 2.768 178.860 176.094 -0.003 0.000 1.061 462 V CA 1.723 64.090 62.300 0.112 0.000 1.064 462 V CB -0.751 31.142 31.823 0.116 0.000 0.670 462 V HN 0.561 nan 8.190 nan 0.000 0.461 463 R N 0.299 120.712 120.500 -0.144 0.000 2.133 463 R HA -0.216 4.125 4.340 0.001 0.000 0.247 463 R C 1.371 177.354 176.300 -0.529 0.000 1.151 463 R CA 2.012 57.865 56.100 -0.412 0.000 0.971 463 R CB -0.606 29.314 30.300 -0.633 0.000 0.866 463 R HN 0.661 nan 8.270 nan 0.000 0.447 464 W N 1.578 122.895 121.300 0.029 0.000 3.305 464 W HA 0.293 4.954 4.660 0.001 0.000 0.392 464 W C 1.390 177.945 176.519 0.060 0.000 1.121 464 W CA -0.345 57.046 57.345 0.076 0.000 1.909 464 W CB -0.044 29.488 29.460 0.121 0.000 1.065 464 W HN 0.151 nan 8.180 nan 0.000 0.714 465 R N 0.457 121.046 120.500 0.149 0.000 2.105 465 R HA -0.188 4.152 4.340 0.001 0.000 0.239 465 R C 1.972 178.293 176.300 0.035 0.000 1.135 465 R CA 1.666 57.820 56.100 0.090 0.000 0.967 465 R CB -0.750 29.582 30.300 0.053 0.000 0.861 465 R HN 0.076 nan 8.270 nan 0.000 0.442 466 K N 0.926 121.350 120.400 0.039 0.000 2.026 466 K HA -0.132 4.188 4.320 0.001 0.000 0.208 466 K C 1.827 178.394 176.600 -0.054 0.000 1.048 466 K CA 1.996 58.278 56.287 -0.009 0.000 0.929 466 K CB -0.230 32.277 32.500 0.011 0.000 0.713 466 K HN 0.587 nan 8.250 nan 0.000 0.439 467 E N 0.212 120.398 120.200 -0.023 0.000 2.106 467 E HA 0.032 4.382 4.350 0.001 0.000 0.192 467 E C 2.021 178.404 176.600 -0.362 0.000 0.984 467 E CA 1.590 57.841 56.400 -0.248 0.000 0.806 467 E CB -0.214 29.286 29.700 -0.333 0.000 0.750 467 E HN 0.473 nan 8.360 nan 0.000 0.458 468 I N 0.379 120.870 120.570 -0.132 0.000 2.142 468 I HA -0.268 3.902 4.170 0.001 0.000 0.240 468 I C 1.974 177.956 176.117 -0.225 0.000 1.078 468 I CA 1.117 62.367 61.300 -0.083 0.000 1.343 468 I CB -0.232 37.803 38.000 0.060 0.000 1.046 468 I HN 0.092 nan 8.210 nan 0.000 0.405 469 L N 0.141 121.150 121.223 -0.357 0.000 2.456 469 L HA -0.151 4.190 4.340 0.001 0.000 0.224 469 L C 2.274 178.863 176.870 -0.468 0.000 1.148 469 L CA 0.868 55.269 54.840 -0.733 0.000 0.825 469 L CB -0.441 41.369 42.059 -0.415 0.000 0.937 469 L HN 0.269 nan 8.230 nan 0.000 0.450 470 E N -0.287 119.754 120.200 -0.265 0.000 2.216 470 E HA -0.101 4.249 4.350 0.001 0.000 0.192 470 E C 0.612 177.131 176.600 -0.135 0.000 0.988 470 E CA 0.112 56.409 56.400 -0.172 0.000 0.834 470 E CB 0.485 30.084 29.700 -0.168 0.000 0.772 470 E HN 0.151 nan 8.360 nan 0.000 0.479 471 E N 0.282 120.396 120.200 -0.142 0.000 2.259 471 E HA 0.118 4.468 4.350 0.001 0.000 0.281 471 E C -0.008 176.500 176.600 -0.152 0.000 1.027 471 E CA -0.069 56.255 56.400 -0.127 0.000 0.838 471 E CB 1.372 30.974 29.700 -0.164 0.000 1.066 471 E HN 0.148 nan 8.360 nan 0.000 0.401 472 K N 1.310 121.634 120.400 -0.126 0.000 2.402 472 K HA 0.162 4.482 4.320 0.001 0.000 0.204 472 K C 0.309 176.942 176.600 0.056 0.000 1.056 472 K CA 0.584 56.818 56.287 -0.087 0.000 1.069 472 K CB 1.069 33.640 32.500 0.118 0.000 0.888 472 K HN 0.710 nan 8.250 nan 0.000 0.546 473 D N 0.096 120.490 120.400 -0.010 0.000 2.210 473 D HA 0.039 4.679 4.640 0.001 0.000 0.249 473 D C 0.410 176.717 176.300 0.012 0.000 1.062 473 D CA -0.589 53.427 54.000 0.026 0.000 0.891 473 D CB 0.694 41.495 40.800 0.002 0.000 1.186 473 D HN -0.051 nan 8.370 nan 0.000 0.432 474 F N -0.035 119.941 119.950 0.043 0.000 2.171 474 F HA -0.118 4.410 4.527 0.001 0.000 0.300 474 F C 2.750 178.552 175.800 0.003 0.000 1.090 474 F CA 2.597 60.613 58.000 0.027 0.000 1.293 474 F CB 0.071 39.086 39.000 0.024 0.000 1.013 474 F HN 0.656 nan 8.300 nan 0.000 0.486 475 Q N -0.652 119.149 119.800 0.002 0.000 2.163 475 Q HA -0.127 4.213 4.340 0.001 0.000 0.198 475 Q C 2.083 178.084 176.000 0.001 0.000 0.954 475 Q CA 1.689 57.492 55.803 0.001 0.000 0.851 475 Q CB -0.582 28.156 28.738 0.001 0.000 0.928 475 Q HN 0.858 nan 8.270 nan 0.000 0.459 476 E N 0.013 120.210 120.200 -0.005 0.000 2.072 476 E HA -0.096 4.254 4.350 0.001 0.000 0.190 476 E C 2.121 178.727 176.600 0.010 0.000 0.982 476 E CA 1.176 57.574 56.400 -0.002 0.000 0.803 476 E CB -0.152 29.535 29.700 -0.023 0.000 0.755 476 E HN 0.363 nan 8.360 nan 0.000 0.453 477 L N 1.281 122.491 121.223 -0.021 0.000 1.989 477 L HA -0.189 4.151 4.340 0.001 0.000 0.211 477 L C 2.254 179.125 176.870 0.002 0.000 1.071 477 L CA 1.447 56.274 54.840 -0.021 0.000 0.749 477 L CB -0.607 41.399 42.059 -0.089 0.000 0.890 477 L HN 0.125 nan 8.230 nan 0.000 0.431 478 L N -1.048 120.170 121.223 -0.008 0.000 2.046 478 L HA -0.169 4.172 4.340 0.001 0.000 0.208 478 L C 2.350 179.217 176.870 -0.004 0.000 1.077 478 L CA 1.854 56.691 54.840 -0.004 0.000 0.747 478 L CB -0.854 41.217 42.059 0.019 0.000 0.896 478 L HN 0.408 nan 8.230 nan 0.000 0.432 479 L N -1.501 119.729 121.223 0.011 0.000 2.046 479 L HA -0.217 4.123 4.340 0.001 0.000 0.208 479 L C 2.340 179.204 176.870 -0.009 0.000 1.077 479 L CA 1.797 56.641 54.840 0.006 0.000 0.747 479 L CB -0.737 41.332 42.059 0.017 0.000 0.896 479 L HN 0.349 nan 8.230 nan 0.000 0.432 480 F N -0.151 119.726 119.950 -0.122 0.000 2.102 480 F HA -0.232 4.295 4.527 0.001 0.000 0.298 480 F C 2.050 177.710 175.800 -0.233 0.000 1.105 480 F CA 1.857 59.750 58.000 -0.179 0.000 1.239 480 F CB -0.428 38.464 39.000 -0.181 0.000 0.991 480 F HN 0.012 nan 8.300 nan 0.000 0.474 481 L N -0.142 120.908 121.223 -0.288 0.000 2.187 481 L HA -0.246 4.095 4.340 0.001 0.000 0.213 481 L C 2.048 178.802 176.870 -0.193 0.000 1.100 481 L CA 1.434 56.031 54.840 -0.405 0.000 0.765 481 L CB -0.690 41.040 42.059 -0.549 0.000 0.904 481 L HN 0.299 nan 8.230 nan 0.000 0.437 482 Q N -0.510 119.221 119.800 -0.115 0.000 2.360 482 Q HA 0.085 4.425 4.340 0.001 0.000 0.202 482 Q C -0.044 175.904 176.000 -0.086 0.000 0.915 482 Q CA 0.176 55.977 55.803 -0.002 0.000 0.943 482 Q CB 0.402 29.157 28.738 0.028 0.000 1.064 482 Q HN 0.445 nan 8.270 nan 0.000 0.511 483 N N 0.560 119.107 118.700 -0.256 0.000 2.639 483 N HA 0.174 4.914 4.740 0.001 0.000 0.265 483 N C -1.183 174.024 175.510 -0.505 0.000 1.689 483 N CA -0.025 52.861 53.050 -0.272 0.000 0.813 483 N CB 0.992 39.383 38.487 -0.161 0.000 1.353 483 N HN 0.081 nan 8.380 nan 0.000 0.510 484 L N 1.577 122.385 121.223 -0.691 0.000 2.416 484 L HA 0.264 4.604 4.340 0.001 0.000 0.272 484 L C -1.403 175.019 176.870 -0.746 0.000 1.161 484 L CA -1.247 52.915 54.840 -1.130 0.000 0.845 484 L CB 0.170 41.399 42.059 -1.384 0.000 1.119 484 L HN -0.027 nan 8.230 nan 0.000 0.464 485 P HA 0.027 nan 4.420 nan 0.000 0.231 485 P C 0.571 177.824 177.300 -0.077 0.000 1.756 485 P CA -0.061 62.941 63.100 -0.164 0.000 0.990 485 P CB -0.376 31.375 31.700 0.086 0.000 1.973 486 T N -3.851 110.475 114.554 -0.380 0.000 3.069 486 T HA 0.265 4.615 4.350 0.001 0.000 0.252 486 T C 1.652 176.134 174.700 -0.365 0.000 1.053 486 T CA 0.405 62.022 62.100 -0.804 0.000 0.964 486 T CB -0.088 68.160 68.868 -1.033 0.000 1.005 486 T HN 0.071 nan 8.240 nan 0.000 0.532 487 A N 2.457 125.241 122.820 -0.061 0.000 2.131 487 A HA -0.133 4.187 4.320 0.001 0.000 0.220 487 A C 1.904 179.568 177.584 0.135 0.000 1.158 487 A CA 1.680 53.739 52.037 0.036 0.000 0.665 487 A CB -1.002 18.034 19.000 0.059 0.000 0.795 487 A HN 0.986 nan 8.150 nan 0.000 0.460 488 H N -6.021 113.131 119.070 0.137 0.000 2.575 488 H HA 0.203 4.759 4.556 0.001 0.000 0.267 488 H C 0.211 175.719 175.328 0.299 0.000 0.966 488 H CA -0.602 55.559 56.048 0.188 0.000 1.165 488 H CB -0.199 29.675 29.762 0.186 0.000 1.433 488 H HN 0.430 nan 8.280 nan 0.000 0.544 489 W N 3.691 124.798 121.300 -0.323 0.000 2.187 489 W HA 0.177 4.837 4.660 0.001 0.000 0.348 489 W C 0.141 176.602 176.519 -0.098 0.000 1.282 489 W CA 0.069 57.276 57.345 -0.229 0.000 1.271 489 W CB 0.416 29.770 29.460 -0.177 0.000 1.170 489 W HN 0.541 nan 8.180 nan 0.000 0.583 490 D N -0.877 119.543 120.400 0.034 0.000 2.798 490 D HA 0.164 4.804 4.640 0.001 0.000 0.308 490 D C 0.382 176.638 176.300 -0.073 0.000 1.187 490 D CA -0.486 53.508 54.000 -0.008 0.000 1.033 490 D CB 0.361 41.154 40.800 -0.011 0.000 1.445 490 D HN 0.114 nan 8.370 nan 0.000 0.550 491 D N -0.575 119.786 120.400 -0.066 0.000 2.190 491 D HA -0.126 4.515 4.640 0.001 0.000 0.200 491 D C 1.335 177.568 176.300 -0.112 0.000 0.992 491 D CA 1.369 55.322 54.000 -0.079 0.000 0.854 491 D CB 0.029 40.793 40.800 -0.060 0.000 0.936 491 D HN 0.495 nan 8.370 nan 0.000 0.462 492 E N 0.384 120.508 120.200 -0.128 0.000 2.112 492 E HA -0.077 4.273 4.350 0.001 0.000 0.190 492 E C 1.655 178.108 176.600 -0.245 0.000 0.979 492 E CA 0.662 56.975 56.400 -0.146 0.000 0.814 492 E CB 0.041 29.670 29.700 -0.119 0.000 0.762 492 E HN 0.235 nan 8.360 nan 0.000 0.460 493 D N 0.434 120.606 120.400 -0.381 0.000 2.144 493 D HA -0.116 4.525 4.640 0.001 0.000 0.200 493 D C 1.762 177.719 176.300 -0.572 0.000 0.978 493 D CA 0.826 54.388 54.000 -0.731 0.000 0.833 493 D CB 0.099 40.069 40.800 -1.382 0.000 0.961 493 D HN 0.140 nan 8.370 nan 0.000 0.470 494 I N 1.051 121.439 120.570 -0.303 0.000 2.353 494 I HA -0.136 4.034 4.170 0.001 0.000 0.248 494 I C 2.338 178.372 176.117 -0.138 0.000 1.119 494 I CA 0.686 61.891 61.300 -0.159 0.000 1.417 494 I CB -0.997 36.947 38.000 -0.093 0.000 1.078 494 I HN -0.135 nan 8.210 nan 0.000 0.421 495 S N 1.043 116.663 115.700 -0.132 0.000 2.382 495 S HA -0.123 4.347 4.470 0.001 0.000 0.228 495 S C 2.343 176.912 174.600 -0.051 0.000 1.027 495 S CA 1.120 59.269 58.200 -0.084 0.000 0.991 495 S CB -0.593 62.573 63.200 -0.056 0.000 0.823 495 S HN 0.277 nan 8.310 nan 0.000 0.469 496 L N 0.988 122.150 121.223 -0.102 0.000 2.017 496 L HA -0.008 4.332 4.340 0.001 0.000 0.208 496 L C 2.408 179.260 176.870 -0.031 0.000 1.073 496 L CA 1.300 56.094 54.840 -0.077 0.000 0.745 496 L CB -1.667 40.298 42.059 -0.156 0.000 0.894 496 L HN 0.419 nan 8.230 nan 0.000 0.432 497 L N -0.779 120.405 121.223 -0.066 0.000 2.042 497 L HA -0.191 4.149 4.340 0.001 0.000 0.210 497 L C 2.306 179.221 176.870 0.076 0.000 1.076 497 L CA 1.948 56.798 54.840 0.018 0.000 0.749 497 L CB -0.603 41.484 42.059 0.046 0.000 0.893 497 L HN 0.196 nan 8.230 nan 0.000 0.432 498 L N -1.275 119.982 121.223 0.058 0.000 2.056 498 L HA -0.138 4.202 4.340 0.001 0.000 0.207 498 L C 2.627 179.717 176.870 0.366 0.000 1.078 498 L CA 1.032 55.958 54.840 0.142 0.000 0.749 498 L CB -0.809 41.197 42.059 -0.089 0.000 0.901 498 L HN 0.347 nan 8.230 nan 0.000 0.433 499 A N -0.164 122.832 122.820 0.293 0.000 1.883 499 A HA -0.266 4.054 4.320 0.001 0.000 0.217 499 A C 2.292 180.072 177.584 0.326 0.000 1.186 499 A CA 2.136 54.384 52.037 0.351 0.000 0.624 499 A CB -0.706 18.417 19.000 0.204 0.000 0.822 499 A HN 0.336 nan 8.150 nan 0.000 0.444 500 E N -0.447 119.886 120.200 0.221 0.000 2.072 500 E HA -0.044 4.306 4.350 0.001 0.000 0.191 500 E C 2.326 179.068 176.600 0.236 0.000 0.985 500 E CA 1.403 57.916 56.400 0.188 0.000 0.801 500 E CB -0.660 29.111 29.700 0.119 0.000 0.750 500 E HN 0.797 nan 8.360 nan 0.000 0.452 501 A N -0.759 122.213 122.820 0.254 0.000 1.933 501 A HA -0.131 4.189 4.320 0.001 0.000 0.218 501 A C 2.131 179.943 177.584 0.380 0.000 1.175 501 A CA 1.758 53.928 52.037 0.221 0.000 0.628 501 A CB -0.947 18.035 19.000 -0.031 0.000 0.814 501 A HN 0.643 nan 8.150 nan 0.000 0.444 502 Y N 0.106 120.701 120.300 0.493 0.000 2.181 502 Y HA -0.167 4.383 4.550 0.001 0.000 0.288 502 Y C 2.557 178.662 175.900 0.341 0.000 1.146 502 Y CA 1.977 60.399 58.100 0.537 0.000 1.164 502 Y CB -0.298 38.485 38.460 0.539 0.000 0.982 502 Y HN 0.316 nan 8.280 nan 0.000 0.515 503 R N -0.040 120.645 120.500 0.307 0.000 2.081 503 R HA -0.170 4.170 4.340 0.001 0.000 0.235 503 R C 2.125 178.496 176.300 0.118 0.000 1.131 503 R CA 1.881 58.087 56.100 0.177 0.000 0.960 503 R CB -0.473 29.922 30.300 0.159 0.000 0.856 503 R HN 0.413 nan 8.270 nan 0.000 0.436 504 L N 0.700 121.997 121.223 0.123 0.000 2.131 504 L HA -0.146 4.194 4.340 0.001 0.000 0.210 504 L C 2.656 179.496 176.870 -0.051 0.000 1.092 504 L CA 1.286 56.196 54.840 0.116 0.000 0.759 504 L CB -0.468 41.735 42.059 0.239 0.000 0.903 504 L HN 0.217 nan 8.230 nan 0.000 0.435 505 K N 0.185 120.359 120.400 -0.377 0.000 2.152 505 K HA -0.191 4.130 4.320 0.001 0.000 0.206 505 K C 1.844 178.049 176.600 -0.657 0.000 1.048 505 K CA 1.669 57.393 56.287 -0.938 0.000 0.933 505 K CB -0.014 31.963 32.500 -0.871 0.000 0.721 505 K HN 0.174 nan 8.250 nan 0.000 0.447 506 F N -0.486 119.287 119.950 -0.296 0.000 2.656 506 F HA 0.274 4.801 4.527 0.001 0.000 0.291 506 F C 0.851 176.590 175.800 -0.102 0.000 1.122 506 F CA 0.091 57.968 58.000 -0.205 0.000 1.427 506 F CB 0.690 39.553 39.000 -0.229 0.000 1.125 506 F HN -0.011 nan 8.300 nan 0.000 0.583 507 A N 0.000 122.867 122.820 0.079 0.000 2.254 507 A HA 0.000 4.320 4.320 0.001 0.000 0.244 507 A CA 0.000 52.076 52.037 0.065 0.000 0.836 507 A CB 0.000 19.043 19.000 0.071 0.000 0.831 507 A HN 0.000 nan 8.150 nan 0.000 0.486