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 3g2f_1_A DATA FIRST_RESID 197 DATA SEQUENCE SLDLDNLKLL ELIGRGRYGA VYKGSLDERP VAVKVFSFAN RQNFINEKNI DATA SEQUENCE YRVPLMEHDN IARFIVGDER VTADGRMEYL LVMEYYPNGS LXKYLSLHTS DATA SEQUENCE DWVSSCRLAH SVTRGLAYLH TELPRGDHYK PAISHRDLNS RNVLVKNDGT DATA SEQUENCE CVISDFGLSM RLTGNRLVXX XXXXXXXISE VGTIRYMAPE VLEGAVNLRD DATA SEQUENCE XESALKQVDM YALGLIYWEI FMRCTDLFPG ESVPEYQMAF QTEVGNHPTF DATA SEQUENCE EDMQVLVSRE KQRPKFPEAW KENSLAVRSL KETIEDCWDQ DAEARLTAQX DATA SEQUENCE AEERMAELMM IWER 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 197 S HA 0.000 nan 4.470 nan 0.000 0.327 197 S C 0.000 174.588 174.600 -0.020 0.000 1.055 197 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 197 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 198 L N 2.138 123.342 121.223 -0.031 0.000 4.040 198 L HA -0.088 4.252 4.340 0.000 0.000 0.410 198 L C -1.330 175.529 176.870 -0.018 0.000 1.187 198 L CA 1.293 56.111 54.840 -0.036 0.000 0.956 198 L CB -1.450 40.588 42.059 -0.035 0.000 2.022 198 L HN 0.497 nan 8.230 nan 0.000 0.897 199 D N -0.268 120.124 120.400 -0.014 0.000 2.788 199 D HA 0.412 5.052 4.640 0.000 0.000 0.247 199 D C 0.827 177.123 176.300 -0.006 0.000 1.236 199 D CA -0.606 53.392 54.000 -0.004 0.000 0.898 199 D CB 1.418 42.217 40.800 -0.001 0.000 1.401 199 D HN 0.005 nan 8.370 nan 0.000 0.549 200 L N 1.310 122.532 121.223 -0.000 0.000 2.711 200 L HA -0.030 4.310 4.340 0.000 0.000 0.242 200 L C 1.234 178.096 176.870 -0.013 0.000 1.153 200 L CA 0.361 55.198 54.840 -0.005 0.000 0.898 200 L CB -0.134 41.928 42.059 0.005 0.000 1.044 200 L HN 0.209 nan 8.230 nan 0.000 0.437 201 D N 0.213 120.605 120.400 -0.012 0.000 2.183 201 D HA -0.081 4.559 4.640 0.000 0.000 0.205 201 D C 1.492 177.780 176.300 -0.019 0.000 0.962 201 D CA 0.897 54.888 54.000 -0.016 0.000 0.849 201 D CB 0.027 40.820 40.800 -0.012 0.000 0.978 201 D HN 0.316 nan 8.370 nan 0.000 0.488 202 N N 0.763 119.452 118.700 -0.018 0.000 2.449 202 N HA -0.022 4.718 4.740 0.000 0.000 0.191 202 N C 0.266 175.761 175.510 -0.025 0.000 1.161 202 N CA -0.025 53.012 53.050 -0.021 0.000 0.863 202 N CB 0.505 38.980 38.487 -0.019 0.000 0.980 202 N HN 0.163 nan 8.380 nan 0.000 0.458 203 L N 1.373 122.579 121.223 -0.027 0.000 2.260 203 L HA 0.248 4.588 4.340 0.000 0.000 0.289 203 L C -0.484 176.361 176.870 -0.042 0.000 1.057 203 L CA -0.250 54.571 54.840 -0.032 0.000 0.811 203 L CB 0.448 42.491 42.059 -0.028 0.000 1.184 203 L HN -0.202 nan 8.230 nan 0.000 0.429 204 K N 5.700 126.073 120.400 -0.045 0.000 2.274 204 K HA 0.549 4.869 4.320 0.000 0.000 0.262 204 K C -1.147 175.416 176.600 -0.062 0.000 0.961 204 K CA -0.318 55.938 56.287 -0.053 0.000 0.833 204 K CB 1.647 34.121 32.500 -0.044 0.000 1.102 204 K HN 0.535 nan 8.250 nan 0.000 0.436 205 L N 5.343 126.515 121.223 -0.086 0.000 2.276 205 L HA 0.348 4.688 4.340 0.000 0.000 0.286 205 L C -0.050 176.788 176.870 -0.055 0.000 1.061 205 L CA -0.411 54.367 54.840 -0.103 0.000 0.807 205 L CB 0.310 42.217 42.059 -0.254 0.000 1.177 205 L HN 0.477 nan 8.230 nan 0.000 0.429 206 L N 2.206 123.426 121.223 -0.005 0.000 2.793 206 L HA 0.349 4.689 4.340 0.000 0.000 0.188 206 L C 0.741 177.680 176.870 0.114 0.000 1.949 206 L CA -0.780 54.071 54.840 0.018 0.000 2.556 206 L CB 0.037 42.078 42.059 -0.029 0.000 2.898 206 L HN 0.570 nan 8.230 nan 0.000 0.621 207 E N 1.334 121.581 120.200 0.079 0.000 2.408 207 E HA 0.068 4.418 4.350 0.000 0.000 0.259 207 E C -0.669 175.994 176.600 0.105 0.000 1.110 207 E CA -0.504 55.957 56.400 0.102 0.000 0.929 207 E CB 0.940 30.664 29.700 0.039 0.000 0.971 207 E HN 0.310 nan 8.360 nan 0.000 0.438 208 L N 2.463 123.681 121.223 -0.007 0.000 2.455 208 L HA 0.065 4.406 4.340 0.000 0.000 0.272 208 L C 0.937 177.722 176.870 -0.143 0.000 1.174 208 L CA 0.262 54.915 54.840 -0.311 0.000 0.869 208 L CB 0.155 41.997 42.059 -0.361 0.000 1.130 208 L HN 0.691 nan 8.230 nan 0.000 0.474 209 I N 1.169 121.660 120.570 -0.132 0.000 4.227 209 I HA 0.635 4.805 4.170 0.000 0.000 0.334 209 I C 0.566 176.677 176.117 -0.010 0.000 1.341 209 I CA 0.204 61.502 61.300 -0.004 0.000 1.123 209 I CB 0.198 38.271 38.000 0.122 0.000 1.097 209 I HN 0.645 nan 8.210 nan 0.000 0.399 210 G N 2.087 110.839 108.800 -0.079 0.000 2.356 210 G HA2 0.597 4.557 3.960 0.000 0.000 0.294 210 G HA3 0.597 4.557 3.960 0.000 0.000 0.294 210 G C -1.725 173.120 174.900 -0.093 0.000 1.423 210 G CA -1.015 44.054 45.100 -0.051 0.000 0.806 210 G HN 0.416 nan 8.290 nan 0.000 0.527 211 R N -0.555 119.913 120.500 -0.054 0.000 2.629 211 R HA 0.787 5.127 4.340 0.000 0.000 0.266 211 R C -0.143 176.141 176.300 -0.027 0.000 1.051 211 R CA -0.552 55.513 56.100 -0.057 0.000 0.895 211 R CB 1.490 31.749 30.300 -0.068 0.000 1.246 211 R HN 1.291 nan 8.270 nan 0.000 0.459 212 G N 0.698 109.478 108.800 -0.033 0.000 3.212 212 G HA2 0.249 4.209 3.960 0.000 0.000 0.188 212 G HA3 0.249 4.209 3.960 0.000 0.000 0.188 212 G C -0.217 174.622 174.900 -0.102 0.000 1.254 212 G CA -0.804 44.275 45.100 -0.034 0.000 0.957 212 G HN 0.606 nan 8.290 nan 0.000 0.596 213 R N -1.352 119.018 120.500 -0.217 0.000 2.275 213 R HA 0.165 4.505 4.340 0.000 0.000 0.199 213 R C 0.817 176.772 176.300 -0.575 0.000 0.989 213 R CA 0.966 56.806 56.100 -0.433 0.000 1.016 213 R CB -0.077 29.882 30.300 -0.569 0.000 0.918 213 R HN 0.552 nan 8.270 nan 0.000 0.473 214 Y N -1.375 118.939 120.300 0.023 0.000 2.638 214 Y HA 0.441 4.991 4.550 0.000 0.000 0.275 214 Y C 1.105 176.928 175.900 -0.129 0.000 1.122 214 Y CA 0.249 58.376 58.100 0.045 0.000 1.266 214 Y CB 0.630 39.193 38.460 0.171 0.000 1.317 214 Y HN 0.071 nan 8.280 nan 0.000 0.501 215 G N -0.272 108.444 108.800 -0.141 0.000 2.574 215 G HA2 0.665 4.625 3.960 0.000 0.000 0.299 215 G HA3 0.665 4.625 3.960 0.000 0.000 0.299 215 G C -1.495 173.323 174.900 -0.137 0.000 1.298 215 G CA -0.572 44.334 45.100 -0.323 0.000 0.952 215 G HN 0.197 nan 8.290 nan 0.000 0.477 216 A N 0.061 122.840 122.820 -0.069 0.000 2.312 216 A HA 0.755 5.075 4.320 0.000 0.000 0.326 216 A C -0.478 177.072 177.584 -0.057 0.000 1.172 216 A CA -0.509 51.490 52.037 -0.063 0.000 0.821 216 A CB 1.408 20.426 19.000 0.030 0.000 1.166 216 A HN 1.089 nan 8.150 nan 0.000 0.493 217 V N 2.505 122.299 119.914 -0.201 0.000 2.448 217 V HA 0.452 4.572 4.120 0.000 0.000 0.295 217 V C -1.130 174.823 176.094 -0.235 0.000 1.025 217 V CA -0.361 61.895 62.300 -0.073 0.000 0.859 217 V CB 0.659 32.493 31.823 0.017 0.000 0.988 217 V HN 0.797 nan 8.190 nan 0.000 0.431 218 Y N 2.005 122.326 120.300 0.035 0.000 2.485 218 Y HA 0.521 5.072 4.550 0.000 0.000 0.345 218 Y C 0.337 176.219 175.900 -0.029 0.000 0.998 218 Y CA -0.949 57.154 58.100 0.004 0.000 1.059 218 Y CB 1.840 40.295 38.460 -0.008 0.000 1.234 218 Y HN 0.531 nan 8.280 nan 0.000 0.461 219 K N 1.141 121.563 120.400 0.037 0.000 2.355 219 K HA 0.582 4.902 4.320 0.000 0.000 0.270 219 K C -0.084 176.461 176.600 -0.092 0.000 1.003 219 K CA 0.110 56.276 56.287 -0.202 0.000 0.957 219 K CB 0.354 32.611 32.500 -0.404 0.000 0.939 219 K HN 0.939 nan 8.250 nan 0.000 0.482 220 G N 0.185 108.899 108.800 -0.142 0.000 2.645 220 G HA2 0.397 4.357 3.960 0.000 0.000 0.292 220 G HA3 0.397 4.357 3.960 0.000 0.000 0.292 220 G C -1.668 173.181 174.900 -0.086 0.000 1.415 220 G CA -0.625 44.428 45.100 -0.078 0.000 0.785 220 G HN 0.469 nan 8.290 nan 0.000 0.483 221 S N -0.796 114.868 115.700 -0.059 0.000 2.672 221 S HA 0.551 5.021 4.470 0.000 0.000 0.291 221 S C -1.516 173.061 174.600 -0.039 0.000 1.145 221 S CA -0.459 57.711 58.200 -0.050 0.000 1.013 221 S CB 1.142 64.314 63.200 -0.046 0.000 1.017 221 S HN 0.732 nan 8.310 nan 0.000 0.487 222 L N 4.840 126.042 121.223 -0.036 0.000 2.280 222 L HA 0.531 4.871 4.340 0.000 0.000 0.287 222 L C -0.117 176.736 176.870 -0.029 0.000 1.023 222 L CA 0.268 55.089 54.840 -0.033 0.000 0.819 222 L CB 0.810 42.847 42.059 -0.037 0.000 1.212 222 L HN 0.835 nan 8.230 nan 0.000 0.420 223 D N 4.128 124.513 120.400 -0.026 0.000 2.755 223 D HA -0.234 4.406 4.640 0.000 0.000 0.227 223 D C 0.579 176.866 176.300 -0.021 0.000 1.211 223 D CA 1.477 55.464 54.000 -0.022 0.000 0.663 223 D CB -0.162 40.627 40.800 -0.020 0.000 0.983 223 D HN 0.800 nan 8.370 nan 0.000 0.407 224 E N -1.961 118.226 120.200 -0.022 0.000 4.071 224 E HA -0.261 4.089 4.350 0.000 0.000 0.355 224 E C 0.217 176.805 176.600 -0.021 0.000 0.653 224 E CA 1.067 57.455 56.400 -0.020 0.000 1.298 224 E CB -0.984 28.706 29.700 -0.016 0.000 1.712 224 E HN 0.649 nan 8.360 nan 0.000 0.416 225 R N 1.508 121.993 120.500 -0.024 0.000 2.312 225 R HA 0.302 4.642 4.340 0.000 0.000 0.311 225 R C -2.258 174.026 176.300 -0.026 0.000 1.004 225 R CA -1.689 54.398 56.100 -0.022 0.000 0.902 225 R CB 1.114 31.399 30.300 -0.025 0.000 1.073 225 R HN -0.102 nan 8.270 nan 0.000 0.457 226 P HA 0.007 nan 4.420 nan 0.000 0.268 226 P C -0.558 176.736 177.300 -0.010 0.000 1.204 226 P CA 0.020 63.105 63.100 -0.026 0.000 0.768 226 P CB 0.978 32.694 31.700 0.027 0.000 0.842 227 V N -0.896 118.997 119.914 -0.034 0.000 3.206 227 V HA 0.932 5.052 4.120 0.000 0.000 0.305 227 V C -1.196 174.907 176.094 0.015 0.000 1.257 227 V CA -1.455 60.849 62.300 0.007 0.000 1.057 227 V CB 1.560 33.375 31.823 -0.014 0.000 1.075 227 V HN 0.661 nan 8.190 nan 0.000 0.443 228 A N 0.772 123.651 122.820 0.098 0.000 2.350 228 A HA 0.928 5.248 4.320 0.000 0.000 0.324 228 A C -0.890 176.781 177.584 0.144 0.000 1.118 228 A CA -0.740 51.385 52.037 0.148 0.000 0.783 228 A CB 1.811 20.980 19.000 0.281 0.000 1.236 228 A HN 1.587 nan 8.150 nan 0.000 0.457 229 V N 2.460 122.475 119.914 0.168 0.000 2.443 229 V HA 0.369 4.489 4.120 0.000 0.000 0.293 229 V C -0.110 176.131 176.094 0.245 0.000 1.021 229 V CA -0.615 61.796 62.300 0.185 0.000 0.848 229 V CB 1.522 33.423 31.823 0.130 0.000 0.998 229 V HN 0.916 nan 8.190 nan 0.000 0.424 230 K N 4.136 124.687 120.400 0.252 0.000 2.234 230 K HA 0.651 4.971 4.320 0.000 0.000 0.277 230 K C -1.122 175.602 176.600 0.207 0.000 1.038 230 K CA -0.391 56.014 56.287 0.197 0.000 0.888 230 K CB 1.486 34.102 32.500 0.194 0.000 1.091 230 K HN 0.492 nan 8.250 nan 0.000 0.467 231 V N 6.357 126.349 119.914 0.129 0.000 2.347 231 V HA 0.371 4.491 4.120 0.000 0.000 0.280 231 V C -0.667 175.478 176.094 0.085 0.000 1.021 231 V CA -0.615 61.790 62.300 0.175 0.000 0.847 231 V CB 0.385 32.325 31.823 0.195 0.000 0.990 231 V HN 0.607 nan 8.190 nan 0.000 0.444 232 F N 2.715 122.784 119.950 0.198 0.000 2.422 232 F HA 0.546 5.073 4.527 0.000 0.000 0.333 232 F C 1.034 176.971 175.800 0.229 0.000 1.095 232 F CA -0.488 57.657 58.000 0.241 0.000 1.038 232 F CB 1.866 41.043 39.000 0.294 0.000 1.156 232 F HN 0.555 nan 8.300 nan 0.000 0.483 233 S N 2.224 118.153 115.700 0.381 0.000 2.655 233 S HA 0.160 4.631 4.470 0.000 0.000 0.265 233 S C 0.735 175.589 174.600 0.423 0.000 1.240 233 S CA -0.565 57.819 58.200 0.307 0.000 0.986 233 S CB 0.499 63.833 63.200 0.223 0.000 0.985 233 S HN 0.653 nan 8.310 nan 0.000 0.562 234 F N 1.287 121.383 119.950 0.243 0.000 2.269 234 F HA 0.048 4.575 4.527 0.000 0.000 0.301 234 F C 2.306 178.260 175.800 0.256 0.000 1.082 234 F CA 1.133 59.326 58.000 0.321 0.000 1.360 234 F CB -0.916 38.190 39.000 0.175 0.000 1.041 234 F HN 0.715 nan 8.300 nan 0.000 0.512 235 A N -0.041 122.833 122.820 0.089 0.000 2.019 235 A HA -0.155 4.166 4.320 0.000 0.000 0.219 235 A C 1.483 179.049 177.584 -0.030 0.000 1.164 235 A CA 1.543 53.562 52.037 -0.030 0.000 0.644 235 A CB -0.613 18.441 19.000 0.091 0.000 0.805 235 A HN 0.457 nan 8.150 nan 0.000 0.449 236 N N -0.676 118.091 118.700 0.111 0.000 2.376 236 N HA 0.086 4.826 4.740 0.000 0.000 0.249 236 N C 1.120 176.653 175.510 0.037 0.000 1.140 236 N CA -0.024 53.144 53.050 0.197 0.000 0.870 236 N CB 0.175 38.947 38.487 0.476 0.000 1.124 236 N HN 0.606 nan 8.380 nan 0.000 0.505 237 R N 0.818 121.195 120.500 -0.204 0.000 2.070 237 R HA -0.159 4.181 4.340 0.000 0.000 0.233 237 R C 1.809 177.876 176.300 -0.388 0.000 1.137 237 R CA 1.581 57.371 56.100 -0.515 0.000 0.945 237 R CB 0.140 30.121 30.300 -0.531 0.000 0.845 237 R HN 0.041 nan 8.270 nan 0.000 0.430 238 Q N 0.697 120.336 119.800 -0.267 0.000 2.152 238 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 238 Q C 1.623 177.477 176.000 -0.243 0.000 0.985 238 Q CA 2.178 57.849 55.803 -0.219 0.000 0.863 238 Q CB -0.098 28.542 28.738 -0.164 0.000 0.904 238 Q HN 0.455 nan 8.270 nan 0.000 0.422 239 N N -0.861 117.697 118.700 -0.236 0.000 2.188 239 N HA -0.140 4.600 4.740 0.000 0.000 0.184 239 N C 1.549 176.858 175.510 -0.336 0.000 1.018 239 N CA 1.138 54.037 53.050 -0.251 0.000 0.858 239 N CB -0.319 38.045 38.487 -0.205 0.000 0.989 239 N HN 0.291 nan 8.380 nan 0.000 0.426 240 F N 2.940 122.401 119.950 -0.816 0.000 2.075 240 F HA -0.118 4.409 4.527 0.000 0.000 0.297 240 F C 2.185 177.680 175.800 -0.508 0.000 1.113 240 F CA 1.160 58.510 58.000 -1.082 0.000 1.218 240 F CB -0.280 37.935 39.000 -1.309 0.000 0.984 240 F HN -0.148 nan 8.300 nan 0.000 0.472 241 I N 0.659 120.884 120.570 -0.577 0.000 2.208 241 I HA -0.313 3.857 4.170 0.000 0.000 0.245 241 I C 2.156 178.020 176.117 -0.421 0.000 1.097 241 I CA 1.783 62.777 61.300 -0.510 0.000 1.363 241 I CB -1.776 36.062 38.000 -0.270 0.000 1.051 241 I HN 0.290 nan 8.210 nan 0.000 0.413 242 N N 1.044 119.544 118.700 -0.334 0.000 2.084 242 N HA -0.244 4.496 4.740 0.000 0.000 0.190 242 N C 1.904 177.256 175.510 -0.264 0.000 1.030 242 N CA 1.654 54.550 53.050 -0.257 0.000 0.849 242 N CB -0.059 38.302 38.487 -0.210 0.000 1.012 242 N HN 0.376 nan 8.380 nan 0.000 0.423 243 E N 0.255 120.302 120.200 -0.256 0.000 2.072 243 E HA -0.212 4.138 4.350 0.000 0.000 0.191 243 E C 1.889 178.357 176.600 -0.219 0.000 0.985 243 E CA 0.969 57.280 56.400 -0.149 0.000 0.801 243 E CB -0.064 29.680 29.700 0.074 0.000 0.750 243 E HN 0.295 nan 8.360 nan 0.000 0.452 244 K N 0.232 120.399 120.400 -0.389 0.000 2.026 244 K HA -0.192 4.128 4.320 0.000 0.000 0.208 244 K C 1.892 178.248 176.600 -0.408 0.000 1.048 244 K CA 1.744 57.750 56.287 -0.468 0.000 0.929 244 K CB -0.045 32.059 32.500 -0.659 0.000 0.713 244 K HN 0.063 nan 8.250 nan 0.000 0.439 245 N N 1.033 119.527 118.700 -0.342 0.000 2.120 245 N HA -0.143 4.597 4.740 0.000 0.000 0.188 245 N C 1.744 177.101 175.510 -0.254 0.000 1.024 245 N CA 1.143 54.042 53.050 -0.253 0.000 0.852 245 N CB -0.187 38.175 38.487 -0.209 0.000 1.003 245 N HN 0.222 nan 8.380 nan 0.000 0.424 246 I N 0.058 120.441 120.570 -0.311 0.000 2.179 246 I HA -0.265 3.905 4.170 0.000 0.000 0.242 246 I C 1.740 177.578 176.117 -0.464 0.000 1.088 246 I CA 1.142 62.206 61.300 -0.394 0.000 1.357 246 I CB -1.138 36.577 38.000 -0.475 0.000 1.051 246 I HN 0.178 nan 8.210 nan 0.000 0.409 247 Y N 0.967 120.968 120.300 -0.497 0.000 2.315 247 Y HA -0.190 4.361 4.550 0.000 0.000 0.288 247 Y C 2.546 178.203 175.900 -0.406 0.000 1.154 247 Y CA 0.951 58.725 58.100 -0.543 0.000 1.229 247 Y CB -0.168 37.718 38.460 -0.956 0.000 0.980 247 Y HN 0.111 nan 8.280 nan 0.000 0.540 248 R N -0.443 119.927 120.500 -0.217 0.000 2.317 248 R HA 0.088 4.428 4.340 0.000 0.000 0.208 248 R C 0.181 176.457 176.300 -0.039 0.000 0.914 248 R CA -0.180 55.870 56.100 -0.084 0.000 1.060 248 R CB 0.163 30.419 30.300 -0.073 0.000 1.015 248 R HN -0.029 nan 8.270 nan 0.000 0.498 249 V N 3.328 123.191 119.914 -0.084 0.000 2.788 249 V HA -0.015 4.105 4.120 0.000 0.000 0.307 249 V C -1.936 174.159 176.094 0.002 0.000 1.069 249 V CA -0.942 61.324 62.300 -0.057 0.000 1.173 249 V CB 0.650 32.402 31.823 -0.119 0.000 0.925 249 V HN 0.060 nan 8.190 nan 0.000 0.492 250 P HA 0.182 nan 4.420 nan 0.000 0.266 250 P C 0.333 177.678 177.300 0.075 0.000 1.195 250 P CA 0.087 63.253 63.100 0.110 0.000 0.768 250 P CB 0.158 31.965 31.700 0.179 0.000 0.838 251 L N -0.473 120.811 121.223 0.101 0.000 4.040 251 L HA -0.225 4.115 4.340 0.000 0.000 0.410 251 L C 0.999 177.990 176.870 0.202 0.000 1.187 251 L CA 0.080 54.995 54.840 0.124 0.000 0.956 251 L CB -1.422 40.705 42.059 0.113 0.000 2.022 251 L HN 0.538 nan 8.230 nan 0.000 0.897 252 M N -0.261 119.422 119.600 0.140 0.000 2.618 252 M HA 0.081 4.561 4.480 0.000 0.000 0.240 252 M C 0.896 177.315 176.300 0.198 0.000 1.123 252 M CA 0.935 56.331 55.300 0.159 0.000 1.060 252 M CB -0.362 32.254 32.600 0.027 0.000 1.535 252 M HN 0.266 nan 8.290 nan 0.000 0.507 253 E N 0.897 121.194 120.200 0.162 0.000 2.223 253 E HA 0.121 4.471 4.350 0.000 0.000 0.282 253 E C -0.248 176.388 176.600 0.059 0.000 1.046 253 E CA 0.149 56.622 56.400 0.122 0.000 0.857 253 E CB 0.782 30.532 29.700 0.083 0.000 1.055 253 E HN 0.151 nan 8.360 nan 0.000 0.409 254 H N 2.415 121.428 119.070 -0.096 0.000 3.079 254 H HA 0.043 4.599 4.556 0.000 0.000 0.356 254 H C -0.318 174.940 175.328 -0.118 0.000 1.221 254 H CA -0.531 55.361 56.048 -0.259 0.000 1.185 254 H CB 1.706 31.138 29.762 -0.550 0.000 1.882 254 H HN 0.441 nan 8.280 nan 0.000 0.543 255 D N 1.961 122.102 120.400 -0.432 0.000 2.265 255 D HA -0.124 4.516 4.640 0.000 0.000 0.208 255 D C 0.359 176.683 176.300 0.040 0.000 0.977 255 D CA 1.298 55.195 54.000 -0.172 0.000 0.871 255 D CB 0.147 40.794 40.800 -0.254 0.000 0.925 255 D HN 0.499 nan 8.370 nan 0.000 0.485 256 N N -0.458 118.427 118.700 0.308 0.000 2.275 256 N HA 0.132 4.872 4.740 0.000 0.000 0.236 256 N C -0.458 175.159 175.510 0.179 0.000 1.154 256 N CA -0.138 53.036 53.050 0.207 0.000 0.866 256 N CB 1.200 39.783 38.487 0.160 0.000 1.093 256 N HN -0.004 nan 8.380 nan 0.000 0.515 257 I N 1.038 121.748 120.570 0.233 0.000 2.465 257 I HA 0.425 4.595 4.170 0.000 0.000 0.291 257 I C 0.340 176.650 176.117 0.320 0.000 1.014 257 I CA -1.326 60.150 61.300 0.292 0.000 1.093 257 I CB 1.263 39.437 38.000 0.289 0.000 1.267 257 I HN -0.030 nan 8.210 nan 0.000 0.431 258 A N 6.588 129.643 122.820 0.393 0.000 2.540 258 A HA 0.094 4.414 4.320 0.000 0.000 0.239 258 A C 0.624 178.471 177.584 0.437 0.000 1.061 258 A CA -0.042 52.236 52.037 0.402 0.000 0.758 258 A CB 0.018 19.271 19.000 0.422 0.000 0.991 258 A HN 0.780 nan 8.150 nan 0.000 0.502 259 R N 2.285 123.009 120.500 0.373 0.000 2.242 259 R HA 0.262 4.602 4.340 0.000 0.000 0.334 259 R C -0.789 175.564 176.300 0.089 0.000 1.071 259 R CA -0.211 56.014 56.100 0.209 0.000 0.922 259 R CB 0.009 30.393 30.300 0.140 0.000 1.023 259 R HN 0.628 nan 8.270 nan 0.000 0.458 260 F N 5.620 125.438 119.950 -0.220 0.000 2.399 260 F HA 0.221 4.749 4.527 0.000 0.000 0.342 260 F C 0.379 176.094 175.800 -0.141 0.000 1.106 260 F CA -0.186 57.581 58.000 -0.388 0.000 1.196 260 F CB 0.698 39.240 39.000 -0.763 0.000 1.163 260 F HN 0.480 nan 8.300 nan 0.000 0.547 261 I N 3.729 123.765 120.570 -0.891 0.000 3.523 261 I HA 0.239 4.409 4.170 0.000 0.000 0.244 261 I C -0.433 175.131 176.117 -0.923 0.000 1.110 261 I CA 0.080 60.985 61.300 -0.659 0.000 1.517 261 I CB 0.550 38.355 38.000 -0.326 0.000 1.505 261 I HN 0.397 nan 8.210 nan 0.000 0.460 262 V N 0.064 119.424 119.914 -0.922 0.000 3.120 262 V HA 0.802 4.923 4.120 0.000 0.000 0.303 262 V C -1.487 174.508 176.094 -0.164 0.000 1.238 262 V CA -0.376 61.614 62.300 -0.516 0.000 1.008 262 V CB 2.065 33.788 31.823 -0.168 0.000 1.064 262 V HN 0.289 nan 8.190 nan 0.000 0.434 263 G N 2.421 111.373 108.800 0.252 0.000 2.662 263 G HA2 0.703 4.663 3.960 0.000 0.000 0.302 263 G HA3 0.703 4.663 3.960 0.000 0.000 0.302 263 G C -1.958 173.256 174.900 0.522 0.000 1.389 263 G CA -0.264 45.162 45.100 0.543 0.000 0.998 263 G HN 0.863 nan 8.290 nan 0.000 0.502 264 D N -0.365 120.344 120.400 0.515 0.000 2.683 264 D HA 0.214 4.854 4.640 0.000 0.000 0.246 264 D C -0.542 175.839 176.300 0.135 0.000 1.238 264 D CA -0.569 53.655 54.000 0.373 0.000 0.759 264 D CB 1.447 42.374 40.800 0.212 0.000 1.349 264 D HN 0.428 nan 8.370 nan 0.000 0.426 265 E N 1.302 121.574 120.200 0.120 0.000 2.465 265 E HA 0.176 4.526 4.350 0.000 0.000 0.260 265 E C 0.017 176.562 176.600 -0.092 0.000 0.980 265 E CA 0.214 56.569 56.400 -0.075 0.000 0.927 265 E CB 0.940 30.634 29.700 -0.009 0.000 0.934 265 E HN 0.142 nan 8.360 nan 0.000 0.459 266 R N 3.129 123.527 120.500 -0.170 0.000 2.483 266 R HA 0.231 4.571 4.340 0.000 0.000 0.303 266 R C -1.263 174.947 176.300 -0.151 0.000 0.987 266 R CA -0.607 55.423 56.100 -0.116 0.000 0.881 266 R CB 1.224 31.478 30.300 -0.075 0.000 1.177 266 R HN 0.354 nan 8.270 nan 0.000 0.451 267 V N 3.841 123.682 119.914 -0.120 0.000 2.655 267 V HA 0.057 4.177 4.120 0.000 0.000 0.300 267 V C 1.129 177.171 176.094 -0.087 0.000 1.044 267 V CA -0.046 62.187 62.300 -0.111 0.000 1.095 267 V CB 1.124 32.895 31.823 -0.086 0.000 0.952 267 V HN 0.923 nan 8.190 nan 0.000 0.485 268 T N 2.153 116.658 114.554 -0.082 0.000 2.828 268 T HA 0.404 4.755 4.350 0.000 0.000 0.290 268 T C 1.340 176.008 174.700 -0.053 0.000 1.019 268 T CA -0.064 61.997 62.100 -0.064 0.000 1.031 268 T CB 1.213 70.048 68.868 -0.055 0.000 1.001 268 T HN 0.870 nan 8.240 nan 0.000 0.531 269 A N 0.421 123.213 122.820 -0.046 0.000 2.131 269 A HA -0.046 4.274 4.320 0.000 0.000 0.220 269 A C 1.707 179.270 177.584 -0.034 0.000 1.158 269 A CA 1.349 53.363 52.037 -0.038 0.000 0.665 269 A CB -0.721 18.259 19.000 -0.034 0.000 0.795 269 A HN 0.847 nan 8.150 nan 0.000 0.460 270 D N -1.250 119.129 120.400 -0.035 0.000 2.340 270 D HA 0.291 4.931 4.640 0.000 0.000 0.217 270 D C 1.240 177.518 176.300 -0.036 0.000 1.081 270 D CA 0.913 54.894 54.000 -0.031 0.000 0.842 270 D CB -0.040 40.745 40.800 -0.025 0.000 0.934 270 D HN 0.511 nan 8.370 nan 0.000 0.511 271 G N 1.640 110.413 108.800 -0.045 0.000 2.221 271 G HA2 -0.344 3.616 3.960 0.000 0.000 0.265 271 G HA3 -0.344 3.616 3.960 0.000 0.000 0.265 271 G C 0.198 175.059 174.900 -0.066 0.000 1.041 271 G CA -0.100 44.967 45.100 -0.054 0.000 0.807 271 G HN 0.290 nan 8.290 nan 0.000 0.502 272 R N -1.178 119.283 120.500 -0.065 0.000 2.540 272 R HA 0.660 5.001 4.340 0.000 0.000 0.287 272 R C 0.396 176.634 176.300 -0.103 0.000 0.980 272 R CA -1.097 54.959 56.100 -0.073 0.000 0.966 272 R CB 1.020 31.297 30.300 -0.038 0.000 1.106 272 R HN 0.232 nan 8.270 nan 0.000 0.480 273 M N 2.104 121.624 119.600 -0.133 0.000 2.188 273 M HA 0.124 4.604 4.480 0.000 0.000 0.354 273 M C -0.775 175.382 176.300 -0.238 0.000 1.342 273 M CA 0.902 56.076 55.300 -0.210 0.000 1.117 273 M CB 0.482 32.948 32.600 -0.224 0.000 1.670 273 M HN 0.477 nan 8.290 nan 0.000 0.466 274 E N 3.223 123.200 120.200 -0.372 0.000 2.336 274 E HA 0.439 4.789 4.350 0.000 0.000 0.267 274 E C -1.819 174.381 176.600 -0.666 0.000 0.906 274 E CA -0.729 55.463 56.400 -0.348 0.000 0.781 274 E CB 1.913 31.537 29.700 -0.126 0.000 1.261 274 E HN 0.633 nan 8.360 nan 0.000 0.436 275 Y N 0.793 121.027 120.300 -0.109 0.000 2.364 275 Y HA 0.444 4.994 4.550 0.000 0.000 0.340 275 Y C -0.356 175.442 175.900 -0.169 0.000 0.975 275 Y CA -0.864 56.948 58.100 -0.479 0.000 1.089 275 Y CB 1.134 38.869 38.460 -1.209 0.000 1.192 275 Y HN 0.163 nan 8.280 nan 0.000 0.454 276 L N 5.026 126.233 121.223 -0.026 0.000 2.325 276 L HA 0.557 4.897 4.340 0.000 0.000 0.281 276 L C -1.054 176.059 176.870 0.405 0.000 1.004 276 L CA -0.775 54.188 54.840 0.204 0.000 0.823 276 L CB 2.025 44.147 42.059 0.105 0.000 1.236 276 L HN 0.543 nan 8.230 nan 0.000 0.415 277 L N 4.400 125.950 121.223 0.545 0.000 2.298 277 L HA 0.564 4.905 4.340 0.000 0.000 0.284 277 L C -0.710 176.369 176.870 0.349 0.000 1.013 277 L CA -0.457 54.743 54.840 0.600 0.000 0.824 277 L CB 1.683 44.241 42.059 0.832 0.000 1.221 277 L HN 0.317 nan 8.230 nan 0.000 0.418 278 V N 6.386 126.407 119.914 0.178 0.000 2.427 278 V HA 0.551 4.672 4.120 0.000 0.000 0.286 278 V C 0.297 176.357 176.094 -0.057 0.000 1.034 278 V CA -0.415 61.911 62.300 0.045 0.000 0.893 278 V CB 1.298 33.102 31.823 -0.032 0.000 0.982 278 V HN 0.902 nan 8.190 nan 0.000 0.452 279 M N 1.462 121.075 119.600 0.021 0.000 2.716 279 M HA 0.689 5.169 4.480 0.000 0.000 0.278 279 M C -0.445 175.864 176.300 0.016 0.000 1.281 279 M CA -0.873 54.432 55.300 0.008 0.000 0.814 279 M CB 1.963 34.635 32.600 0.120 0.000 1.719 279 M HN 0.499 nan 8.290 nan 0.000 0.457 280 E N 0.932 121.122 120.200 -0.016 0.000 2.437 280 E HA -0.002 4.348 4.350 0.000 0.000 0.263 280 E C -1.785 174.693 176.600 -0.204 0.000 1.030 280 E CA -0.111 56.194 56.400 -0.159 0.000 0.934 280 E CB 0.609 30.123 29.700 -0.309 0.000 0.943 280 E HN 0.535 nan 8.360 nan 0.000 0.444 281 Y N 4.796 124.893 120.300 -0.338 0.000 2.327 281 Y HA 0.220 4.770 4.550 0.000 0.000 0.336 281 Y C -1.586 174.065 175.900 -0.415 0.000 1.035 281 Y CA -0.741 57.219 58.100 -0.234 0.000 1.165 281 Y CB 0.420 38.818 38.460 -0.104 0.000 1.181 281 Y HN 0.386 nan 8.280 nan 0.000 0.494 282 Y N 8.895 128.905 120.300 -0.483 0.000 2.478 282 Y HA 0.330 4.881 4.550 0.000 0.000 0.329 282 Y C -1.660 173.817 175.900 -0.705 0.000 0.967 282 Y CA -2.513 55.303 58.100 -0.473 0.000 1.255 282 Y CB 1.086 39.428 38.460 -0.197 0.000 1.103 282 Y HN 0.568 nan 8.280 nan 0.000 0.497 283 P HA -0.156 nan 4.420 nan 0.000 0.216 283 P C 0.988 178.237 177.300 -0.085 0.000 1.150 283 P CA 1.373 64.223 63.100 -0.416 0.000 0.837 283 P CB 0.456 32.045 31.700 -0.185 0.000 0.786 284 N N -0.497 118.193 118.700 -0.017 0.000 2.519 284 N HA -0.063 4.677 4.740 0.000 0.000 0.186 284 N C 1.391 176.960 175.510 0.100 0.000 1.062 284 N CA 1.484 54.597 53.050 0.105 0.000 0.910 284 N CB -0.670 37.866 38.487 0.081 0.000 0.958 284 N HN 0.185 nan 8.380 nan 0.000 0.445 285 G N 0.169 108.993 108.800 0.040 0.000 2.569 285 G HA2 -0.313 3.647 3.960 0.000 0.000 0.259 285 G HA3 -0.313 3.647 3.960 0.000 0.000 0.259 285 G C -0.064 174.846 174.900 0.016 0.000 1.263 285 G CA 0.263 45.394 45.100 0.051 0.000 0.928 285 G HN 0.547 nan 8.290 nan 0.000 0.572 286 S N -0.248 115.462 115.700 0.015 0.000 2.593 286 S HA 0.566 5.036 4.470 0.000 0.000 0.269 286 S C 0.764 175.353 174.600 -0.018 0.000 1.334 286 S CA 0.226 58.414 58.200 -0.020 0.000 1.015 286 S CB 1.609 64.803 63.200 -0.009 0.000 0.912 286 S HN 1.904 nan 8.310 nan 0.000 0.541 290 Y N 2.844 123.065 120.300 -0.132 0.000 2.128 290 Y HA -0.080 4.470 4.550 0.000 0.000 0.284 290 Y C 2.068 177.913 175.900 -0.092 0.000 1.154 290 Y CA 2.176 60.254 58.100 -0.037 0.000 1.149 290 Y CB -0.156 38.296 38.460 -0.014 0.000 0.976 290 Y HN 0.085 nan 8.280 nan 0.000 0.505 291 L N -1.345 119.791 121.223 -0.144 0.000 2.141 291 L HA -0.212 4.129 4.340 0.000 0.000 0.209 291 L C 2.552 179.200 176.870 -0.370 0.000 1.094 291 L CA 1.222 55.898 54.840 -0.274 0.000 0.763 291 L CB -0.682 41.145 42.059 -0.388 0.000 0.908 291 L HN 0.109 nan 8.230 nan 0.000 0.437 292 S N 0.064 115.474 115.700 -0.482 0.000 2.370 292 S HA -0.113 4.357 4.470 0.000 0.000 0.226 292 S C 1.884 176.350 174.600 -0.223 0.000 1.033 292 S CA 1.272 59.329 58.200 -0.238 0.000 1.011 292 S CB -0.108 62.990 63.200 -0.169 0.000 0.852 292 S HN 0.326 nan 8.310 nan 0.000 0.457 293 L N -0.733 120.260 121.223 -0.383 0.000 2.354 293 L HA 0.183 4.523 4.340 0.000 0.000 0.212 293 L C 0.040 176.481 176.870 -0.716 0.000 1.091 293 L CA 0.614 55.108 54.840 -0.576 0.000 0.828 293 L CB -0.110 41.473 42.059 -0.794 0.000 0.973 293 L HN 0.298 nan 8.230 nan 0.000 0.461 294 H N -1.167 117.687 119.070 -0.360 0.000 2.637 294 H HA 0.362 4.918 4.556 0.000 0.000 0.363 294 H C -0.111 175.090 175.328 -0.212 0.000 1.131 294 H CA -0.687 55.149 56.048 -0.354 0.000 1.183 294 H CB 1.626 30.993 29.762 -0.659 0.000 1.637 294 H HN -0.117 nan 8.280 nan 0.000 0.531 295 T N -0.282 114.277 114.554 0.008 0.000 2.944 295 T HA 0.771 5.122 4.350 0.000 0.000 0.284 295 T C -0.153 174.563 174.700 0.028 0.000 1.010 295 T CA -0.873 61.239 62.100 0.021 0.000 1.025 295 T CB 1.469 70.353 68.868 0.026 0.000 1.079 295 T HN 0.488 nan 8.240 nan 0.000 0.516 296 S N 0.864 116.584 115.700 0.034 0.000 2.564 296 S HA 0.531 5.001 4.470 0.000 0.000 0.274 296 S C -0.847 173.777 174.600 0.040 0.000 1.124 296 S CA -1.030 57.183 58.200 0.022 0.000 0.869 296 S CB 1.630 64.832 63.200 0.004 0.000 1.105 296 S HN 1.013 nan 8.310 nan 0.000 0.472 297 D N 0.419 120.844 120.400 0.041 0.000 2.356 297 D HA 0.001 4.641 4.640 0.000 0.000 0.258 297 D C 1.171 177.540 176.300 0.115 0.000 1.279 297 D CA -0.660 53.393 54.000 0.088 0.000 1.016 297 D CB 0.125 40.968 40.800 0.072 0.000 1.107 297 D HN 0.645 nan 8.370 nan 0.000 0.544 298 W N -0.095 121.189 121.300 -0.028 0.000 2.355 298 W HA -0.223 4.437 4.660 0.000 0.000 0.309 298 W C 1.549 178.056 176.519 -0.020 0.000 1.206 298 W CA 1.291 58.627 57.345 -0.016 0.000 1.284 298 W CB -0.235 29.195 29.460 -0.050 0.000 1.145 298 W HN 0.116 nan 8.180 nan 0.000 0.502 299 V N 0.975 120.881 119.914 -0.013 0.000 2.358 299 V HA -0.291 3.829 4.120 0.000 0.000 0.246 299 V C 2.483 178.469 176.094 -0.180 0.000 1.047 299 V CA 2.235 64.455 62.300 -0.133 0.000 1.035 299 V CB -1.058 30.734 31.823 -0.052 0.000 0.658 299 V HN 0.106 nan 8.190 nan 0.000 0.452 300 S N 0.089 115.715 115.700 -0.124 0.000 2.368 300 S HA -0.176 4.294 4.470 0.000 0.000 0.225 300 S C 2.225 176.711 174.600 -0.190 0.000 1.030 300 S CA 1.712 59.837 58.200 -0.125 0.000 0.999 300 S CB -0.257 62.904 63.200 -0.065 0.000 0.844 300 S HN 0.615 nan 8.310 nan 0.000 0.459 301 S N 0.916 116.458 115.700 -0.263 0.000 2.355 301 S HA -0.106 4.364 4.470 0.000 0.000 0.222 301 S C 2.185 176.442 174.600 -0.572 0.000 1.031 301 S CA 1.072 58.989 58.200 -0.471 0.000 0.993 301 S CB -0.608 62.222 63.200 -0.618 0.000 0.859 301 S HN 0.608 nan 8.310 nan 0.000 0.453 302 C N 1.483 120.493 119.300 -0.484 0.000 2.403 302 C HA -0.078 4.382 4.460 0.000 0.000 0.277 302 C C 2.785 177.658 174.990 -0.195 0.000 1.248 302 C CA 0.982 59.807 59.018 -0.321 0.000 1.762 302 C CB -1.180 26.277 27.740 -0.471 0.000 2.014 302 C HN 0.575 nan 8.230 nan 0.000 0.486 303 R N 0.663 121.046 120.500 -0.195 0.000 2.083 303 R HA -0.128 4.213 4.340 0.000 0.000 0.237 303 R C 2.055 178.304 176.300 -0.085 0.000 1.137 303 R CA 1.594 57.628 56.100 -0.109 0.000 0.951 303 R CB -0.376 29.852 30.300 -0.119 0.000 0.851 303 R HN 0.512 nan 8.270 nan 0.000 0.434 304 L N -0.086 121.044 121.223 -0.155 0.000 2.042 304 L HA -0.149 4.191 4.340 0.000 0.000 0.210 304 L C 2.687 179.507 176.870 -0.083 0.000 1.076 304 L CA 1.457 56.208 54.840 -0.148 0.000 0.749 304 L CB -0.567 41.379 42.059 -0.188 0.000 0.893 304 L HN 0.351 nan 8.230 nan 0.000 0.432 305 A N -1.253 121.510 122.820 -0.096 0.000 1.929 305 A HA -0.230 4.090 4.320 0.000 0.000 0.216 305 A C 2.311 179.963 177.584 0.113 0.000 1.176 305 A CA 1.350 53.418 52.037 0.051 0.000 0.628 305 A CB -0.818 18.160 19.000 -0.036 0.000 0.816 305 A HN 0.506 nan 8.150 nan 0.000 0.444 306 H N 1.011 120.059 119.070 -0.037 0.000 2.357 306 H HA -0.109 4.447 4.556 0.000 0.000 0.301 306 H C 2.337 177.669 175.328 0.007 0.000 1.082 306 H CA 2.134 58.173 56.048 -0.015 0.000 1.342 306 H CB -0.030 29.698 29.762 -0.056 0.000 1.389 306 H HN 0.560 nan 8.280 nan 0.000 0.511 307 S N 0.382 116.075 115.700 -0.011 0.000 2.368 307 S HA -0.132 4.338 4.470 0.000 0.000 0.224 307 S C 2.341 176.895 174.600 -0.078 0.000 1.029 307 S CA 1.246 59.413 58.200 -0.055 0.000 0.988 307 S CB -1.147 62.044 63.200 -0.015 0.000 0.838 307 S HN 0.268 nan 8.310 nan 0.000 0.462 308 V N 2.453 122.335 119.914 -0.053 0.000 2.343 308 V HA -0.176 3.944 4.120 0.000 0.000 0.247 308 V C 2.363 178.416 176.094 -0.067 0.000 1.051 308 V CA 2.716 64.983 62.300 -0.055 0.000 1.036 308 V CB -1.398 30.400 31.823 -0.042 0.000 0.654 308 V HN 0.680 nan 8.190 nan 0.000 0.451 309 T N -0.016 114.514 114.554 -0.041 0.000 2.777 309 T HA -0.172 4.178 4.350 0.000 0.000 0.266 309 T C 1.958 176.585 174.700 -0.121 0.000 1.040 309 T CA 1.762 63.832 62.100 -0.051 0.000 1.141 309 T CB -0.354 68.551 68.868 0.061 0.000 0.868 309 T HN 0.513 nan 8.240 nan 0.000 0.444 310 R N 0.674 121.054 120.500 -0.200 0.000 2.091 310 R HA -0.089 4.251 4.340 0.000 0.000 0.238 310 R C 2.704 178.954 176.300 -0.083 0.000 1.136 310 R CA 1.641 57.650 56.100 -0.151 0.000 0.959 310 R CB -0.713 29.468 30.300 -0.197 0.000 0.856 310 R HN 0.449 nan 8.270 nan 0.000 0.437 311 G N 0.932 109.685 108.800 -0.078 0.000 2.418 311 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 311 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 311 G C 1.264 176.113 174.900 -0.084 0.000 1.158 311 G CA 0.687 45.737 45.100 -0.084 0.000 0.771 311 G HN 0.307 nan 8.290 nan 0.000 0.545 312 L N 1.094 122.241 121.223 -0.127 0.000 2.109 312 L HA 0.297 4.637 4.340 0.000 0.000 0.207 312 L C 3.056 179.746 176.870 -0.300 0.000 1.086 312 L CA 1.848 56.542 54.840 -0.243 0.000 0.760 312 L CB -0.572 41.299 42.059 -0.312 0.000 0.910 312 L HN 0.226 nan 8.230 nan 0.000 0.437 313 A N -1.359 121.362 122.820 -0.166 0.000 1.902 313 A HA -0.289 4.031 4.320 0.000 0.000 0.217 313 A C 2.284 179.845 177.584 -0.039 0.000 1.181 313 A CA 1.802 53.794 52.037 -0.074 0.000 0.623 313 A CB -1.175 17.813 19.000 -0.021 0.000 0.818 313 A HN 0.575 nan 8.150 nan 0.000 0.443 314 Y N -0.151 120.033 120.300 -0.193 0.000 2.128 314 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 314 Y C 2.069 177.872 175.900 -0.160 0.000 1.154 314 Y CA 1.926 59.881 58.100 -0.241 0.000 1.149 314 Y CB -0.333 37.759 38.460 -0.614 0.000 0.976 314 Y HN 0.261 nan 8.280 nan 0.000 0.505 315 L N -0.480 120.685 121.223 -0.097 0.000 2.083 315 L HA -0.232 4.108 4.340 0.000 0.000 0.209 315 L C 2.274 179.135 176.870 -0.015 0.000 1.083 315 L CA 2.034 56.830 54.840 -0.073 0.000 0.752 315 L CB -0.800 41.290 42.059 0.052 0.000 0.899 315 L HN 0.335 nan 8.230 nan 0.000 0.433 316 H N -1.886 117.116 119.070 -0.113 0.000 2.495 316 H HA 0.022 4.578 4.556 0.000 0.000 0.287 316 H C 0.035 175.282 175.328 -0.136 0.000 1.033 316 H CA 0.488 56.481 56.048 -0.092 0.000 1.307 316 H CB 0.052 29.788 29.762 -0.044 0.000 1.401 316 H HN 0.293 nan 8.280 nan 0.000 0.555 317 T N 1.310 115.813 114.554 -0.085 0.000 2.743 317 T HA 0.043 4.393 4.350 0.000 0.000 0.293 317 T C 0.055 174.611 174.700 -0.240 0.000 0.945 317 T CA -0.455 61.557 62.100 -0.146 0.000 1.030 317 T CB 1.898 70.675 68.868 -0.151 0.000 0.912 317 T HN 0.284 nan 8.240 nan 0.000 0.483 318 E N 3.544 123.632 120.200 -0.187 0.000 2.344 318 E HA 0.162 4.512 4.350 0.000 0.000 0.270 318 E C -0.863 175.597 176.600 -0.233 0.000 1.021 318 E CA -0.275 55.979 56.400 -0.244 0.000 0.887 318 E CB 0.383 29.996 29.700 -0.145 0.000 0.997 318 E HN 0.534 nan 8.360 nan 0.000 0.429 319 L N 7.857 128.883 121.223 -0.328 0.000 2.337 319 L HA 0.343 4.683 4.340 0.000 0.000 0.269 319 L C -2.177 174.591 176.870 -0.170 0.000 1.018 319 L CA -2.101 52.617 54.840 -0.204 0.000 0.876 319 L CB 1.406 43.358 42.059 -0.179 0.000 1.236 319 L HN 0.419 nan 8.230 nan 0.000 0.436 320 P HA 0.240 nan 4.420 nan 0.000 0.251 320 P C -0.257 177.134 177.300 0.150 0.000 1.718 320 P CA -0.306 62.913 63.100 0.197 0.000 1.119 320 P CB 0.312 32.132 31.700 0.200 0.000 1.762 321 R N 2.177 122.777 120.500 0.165 0.000 2.816 321 R HA 0.352 4.692 4.340 0.000 0.000 0.382 321 R C 1.250 177.640 176.300 0.150 0.000 1.140 321 R CA -0.080 56.103 56.100 0.138 0.000 1.050 321 R CB 0.306 30.683 30.300 0.130 0.000 1.396 321 R HN 0.545 nan 8.270 nan 0.000 0.583 322 G N 1.876 110.754 108.800 0.131 0.000 2.646 322 G HA2 -0.424 3.536 3.960 0.000 0.000 0.324 322 G HA3 -0.424 3.536 3.960 0.000 0.000 0.324 322 G C 0.627 175.554 174.900 0.045 0.000 1.195 322 G CA 0.775 45.917 45.100 0.070 0.000 0.976 322 G HN 0.391 nan 8.290 nan 0.000 0.546 323 D N 1.004 121.391 120.400 -0.021 0.000 2.310 323 D HA 0.022 4.662 4.640 0.000 0.000 0.212 323 D C 1.336 177.461 176.300 -0.293 0.000 0.965 323 D CA 1.120 55.023 54.000 -0.162 0.000 0.879 323 D CB -0.187 40.470 40.800 -0.238 0.000 0.921 323 D HN 0.623 nan 8.370 nan 0.000 0.510 324 H N -0.756 118.360 119.070 0.077 0.000 2.481 324 H HA 0.018 4.574 4.556 0.000 0.000 0.273 324 H C -0.442 174.935 175.328 0.081 0.000 1.145 324 H CA -0.592 55.498 56.048 0.070 0.000 0.964 324 H CB -0.548 29.244 29.762 0.050 0.000 1.722 324 H HN 0.127 nan 8.280 nan 0.000 0.573 325 Y N 2.729 123.059 120.300 0.050 0.000 2.804 325 Y HA -0.086 4.464 4.550 0.000 0.000 0.338 325 Y C 0.450 176.353 175.900 0.005 0.000 1.252 325 Y CA 0.511 58.622 58.100 0.017 0.000 1.576 325 Y CB 0.297 38.750 38.460 -0.011 0.000 1.223 325 Y HN 0.020 nan 8.280 nan 0.000 0.536 326 K N 9.882 129.958 120.400 -0.540 0.000 2.263 326 K HA 0.380 4.700 4.320 0.000 0.000 0.272 326 K C -2.769 173.318 176.600 -0.855 0.000 1.033 326 K CA -2.293 53.686 56.287 -0.513 0.000 0.884 326 K CB 0.972 33.273 32.500 -0.331 0.000 1.107 326 K HN 0.397 nan 8.250 nan 0.000 0.460 327 P HA 0.068 nan 4.420 nan 0.000 0.274 327 P C -0.897 176.236 177.300 -0.279 0.000 1.246 327 P CA -0.438 62.418 63.100 -0.407 0.000 0.795 327 P CB 0.849 32.513 31.700 -0.059 0.000 1.006 328 A N 2.365 125.074 122.820 -0.185 0.000 2.488 328 A HA 0.359 4.679 4.320 0.000 0.000 0.249 328 A C 0.260 177.778 177.584 -0.110 0.000 1.083 328 A CA 0.065 52.017 52.037 -0.142 0.000 0.768 328 A CB -0.867 18.068 19.000 -0.109 0.000 1.017 328 A HN 0.462 nan 8.150 nan 0.000 0.496 329 I N 1.835 122.357 120.570 -0.080 0.000 2.509 329 I HA 0.342 4.512 4.170 0.000 0.000 0.293 329 I C 0.345 176.497 176.117 0.059 0.000 1.020 329 I CA -0.314 60.961 61.300 -0.043 0.000 1.088 329 I CB 2.473 40.420 38.000 -0.089 0.000 1.267 329 I HN 0.710 nan 8.210 nan 0.000 0.430 330 S N 3.576 119.299 115.700 0.038 0.000 2.489 330 S HA 0.329 4.799 4.470 0.000 0.000 0.291 330 S C 0.678 175.379 174.600 0.167 0.000 1.151 330 S CA -0.563 57.712 58.200 0.125 0.000 1.082 330 S CB 1.436 64.660 63.200 0.039 0.000 1.019 330 S HN 0.716 nan 8.310 nan 0.000 0.492 331 H N 3.092 122.263 119.070 0.169 0.000 2.299 331 H HA 0.011 4.567 4.556 0.000 0.000 0.302 331 H C 0.885 176.260 175.328 0.078 0.000 1.078 331 H CA 2.224 58.352 56.048 0.134 0.000 1.323 331 H CB 0.003 29.812 29.762 0.078 0.000 1.381 331 H HN 0.913 nan 8.280 nan 0.000 0.498 332 R N -0.895 119.771 120.500 0.277 0.000 3.603 332 R HA -0.164 4.176 4.340 0.000 0.000 0.479 332 R C -0.470 175.972 176.300 0.237 0.000 0.745 332 R CA 1.221 57.435 56.100 0.190 0.000 1.476 332 R CB -1.516 28.834 30.300 0.083 0.000 2.147 332 R HN 0.348 nan 8.270 nan 0.000 0.447 333 D N 0.384 121.042 120.400 0.429 0.000 3.100 333 D HA 0.155 4.796 4.640 0.000 0.000 0.350 333 D C -1.191 175.171 176.300 0.103 0.000 1.310 333 D CA -0.398 53.770 54.000 0.281 0.000 0.741 333 D CB 0.337 41.288 40.800 0.250 0.000 1.248 333 D HN 0.039 nan 8.370 nan 0.000 0.527 334 L N 2.788 123.950 121.223 -0.103 0.000 2.360 334 L HA 0.454 4.795 4.340 0.000 0.000 0.276 334 L C -0.302 176.334 176.870 -0.390 0.000 1.121 334 L CA 0.348 54.901 54.840 -0.479 0.000 0.845 334 L CB 0.131 41.973 42.059 -0.362 0.000 1.143 334 L HN 0.368 nan 8.230 nan 0.000 0.452 335 N N 0.584 119.001 118.700 -0.472 0.000 3.261 335 N HA 0.244 4.984 4.740 0.000 0.000 0.248 335 N C -0.037 175.254 175.510 -0.365 0.000 1.498 335 N CA -0.239 52.413 53.050 -0.663 0.000 0.884 335 N CB 0.457 38.235 38.487 -1.182 0.000 1.428 335 N HN 0.161 nan 8.380 nan 0.000 0.517 336 S N -0.592 114.958 115.700 -0.250 0.000 2.419 336 S HA -0.081 4.389 4.470 0.000 0.000 0.235 336 S C 1.367 175.931 174.600 -0.059 0.000 1.019 336 S CA 1.019 59.182 58.200 -0.062 0.000 0.982 336 S CB -0.415 62.848 63.200 0.105 0.000 0.789 336 S HN 0.481 nan 8.310 nan 0.000 0.490 337 R N 1.161 121.625 120.500 -0.060 0.000 2.193 337 R HA 0.170 4.510 4.340 0.000 0.000 0.213 337 R C 0.514 176.787 176.300 -0.045 0.000 1.055 337 R CA 0.564 56.652 56.100 -0.020 0.000 0.995 337 R CB -0.027 30.288 30.300 0.026 0.000 0.893 337 R HN 0.220 nan 8.270 nan 0.000 0.459 338 N N -0.003 118.637 118.700 -0.101 0.000 2.279 338 N HA 0.100 4.840 4.740 0.000 0.000 0.226 338 N C -1.086 174.327 175.510 -0.161 0.000 1.126 338 N CA 0.213 53.198 53.050 -0.109 0.000 0.846 338 N CB 1.268 39.686 38.487 -0.115 0.000 1.050 338 N HN -0.119 nan 8.380 nan 0.000 0.502 339 V N 1.225 121.053 119.914 -0.144 0.000 2.709 339 V HA 0.496 4.616 4.120 0.000 0.000 0.308 339 V C -0.266 175.738 176.094 -0.150 0.000 1.062 339 V CA -0.776 61.431 62.300 -0.156 0.000 0.901 339 V CB 2.690 34.422 31.823 -0.152 0.000 1.003 339 V HN -0.045 nan 8.190 nan 0.000 0.425 340 L N 3.918 125.014 121.223 -0.213 0.000 2.333 340 L HA 0.731 5.071 4.340 0.000 0.000 0.269 340 L C -0.815 175.860 176.870 -0.326 0.000 1.010 340 L CA -1.081 53.602 54.840 -0.263 0.000 0.818 340 L CB 2.300 44.128 42.059 -0.385 0.000 1.306 340 L HN 0.323 nan 8.230 nan 0.000 0.430 341 V N 1.642 121.383 119.914 -0.289 0.000 2.370 341 V HA 0.310 4.430 4.120 0.000 0.000 0.283 341 V C 0.157 176.114 176.094 -0.228 0.000 1.023 341 V CA -0.918 61.179 62.300 -0.338 0.000 0.857 341 V CB 1.264 32.746 31.823 -0.568 0.000 0.985 341 V HN 0.656 nan 8.190 nan 0.000 0.443 342 K N 2.856 123.148 120.400 -0.181 0.000 2.149 342 K HA 0.210 4.530 4.320 0.000 0.000 0.245 342 K C 0.876 177.440 176.600 -0.060 0.000 1.024 342 K CA -0.404 55.878 56.287 -0.009 0.000 0.899 342 K CB 0.328 32.838 32.500 0.016 0.000 1.038 342 K HN 0.519 nan 8.250 nan 0.000 0.496 343 N N 1.531 120.223 118.700 -0.013 0.000 2.453 343 N HA -0.129 4.611 4.740 0.000 0.000 0.183 343 N C 0.444 175.923 175.510 -0.051 0.000 1.041 343 N CA 0.973 54.003 53.050 -0.034 0.000 0.900 343 N CB -0.174 38.300 38.487 -0.021 0.000 0.961 343 N HN 0.569 nan 8.380 nan 0.000 0.443 344 D N -0.928 119.437 120.400 -0.058 0.000 2.328 344 D HA 0.124 4.764 4.640 0.000 0.000 0.221 344 D C 1.141 177.383 176.300 -0.097 0.000 1.072 344 D CA 0.218 54.179 54.000 -0.064 0.000 0.850 344 D CB -0.413 40.357 40.800 -0.049 0.000 0.922 344 D HN 0.151 nan 8.370 nan 0.000 0.516 345 G N 0.439 109.150 108.800 -0.149 0.000 2.148 345 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 345 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 345 G C 0.457 175.234 174.900 -0.204 0.000 0.981 345 G CA 0.779 45.749 45.100 -0.216 0.000 0.670 345 G HN 0.797 nan 8.290 nan 0.000 0.528 346 T N -2.418 112.042 114.554 -0.157 0.000 2.927 346 T HA 0.673 5.024 4.350 0.000 0.000 0.281 346 T C 0.444 175.044 174.700 -0.165 0.000 0.998 346 T CA -0.244 61.780 62.100 -0.127 0.000 1.019 346 T CB 2.378 71.205 68.868 -0.068 0.000 1.061 346 T HN 0.561 nan 8.240 nan 0.000 0.518 347 C N 1.674 120.888 119.300 -0.144 0.000 2.399 347 C HA 0.870 5.330 4.460 0.000 0.000 0.348 347 C C 0.383 175.289 174.990 -0.140 0.000 1.183 347 C CA -0.663 58.251 59.018 -0.173 0.000 2.023 347 C CB 0.916 28.566 27.740 -0.150 0.000 2.361 347 C HN 0.953 nan 8.230 nan 0.000 0.521 348 V N 0.937 120.732 119.914 -0.197 0.000 2.823 348 V HA 0.647 4.767 4.120 0.000 0.000 0.312 348 V C -0.524 175.510 176.094 -0.099 0.000 1.072 348 V CA -0.628 61.600 62.300 -0.121 0.000 0.937 348 V CB 1.418 33.142 31.823 -0.165 0.000 1.013 348 V HN 0.674 nan 8.190 nan 0.000 0.430 349 I N 3.946 124.520 120.570 0.008 0.000 2.474 349 I HA 0.526 4.696 4.170 0.000 0.000 0.287 349 I C 0.720 176.843 176.117 0.011 0.000 1.048 349 I CA 0.538 61.835 61.300 -0.006 0.000 1.383 349 I CB 1.064 39.134 38.000 0.117 0.000 1.412 349 I HN 1.092 nan 8.210 nan 0.000 0.531 350 S N 3.468 119.062 115.700 -0.177 0.000 2.811 350 S HA 0.520 4.990 4.470 0.000 0.000 0.311 350 S C -0.617 173.674 174.600 -0.516 0.000 1.152 350 S CA -0.755 57.317 58.200 -0.213 0.000 0.864 350 S CB 2.226 65.431 63.200 0.007 0.000 1.226 350 S HN 0.695 nan 8.310 nan 0.000 0.541 351 D N -0.381 119.817 120.400 -0.337 0.000 3.515 351 D HA -0.150 4.490 4.640 0.000 0.000 0.247 351 D C -1.039 174.927 176.300 -0.557 0.000 1.084 351 D CA 0.268 54.142 54.000 -0.209 0.000 1.030 351 D CB -1.546 39.247 40.800 -0.012 0.000 0.946 351 D HN 0.513 nan 8.370 nan 0.000 0.420 352 F N 0.274 120.118 119.950 -0.178 0.000 2.730 352 F HA 0.389 4.916 4.527 0.000 0.000 0.295 352 F C 2.251 177.886 175.800 -0.275 0.000 1.143 352 F CA 0.028 57.800 58.000 -0.381 0.000 1.367 352 F CB 0.558 39.247 39.000 -0.518 0.000 0.970 352 F HN 0.330 nan 8.300 nan 0.000 0.514 353 G N 0.195 108.953 108.800 -0.070 0.000 2.462 353 G HA2 -0.160 3.800 3.960 0.000 0.000 0.220 353 G HA3 -0.160 3.800 3.960 0.000 0.000 0.220 353 G C 1.335 176.115 174.900 -0.200 0.000 1.121 353 G CA 0.781 45.819 45.100 -0.105 0.000 0.758 353 G HN 0.448 nan 8.290 nan 0.000 0.559 354 L N 0.569 121.688 121.223 -0.174 0.000 2.858 354 L HA 0.259 4.599 4.340 0.000 0.000 0.251 354 L C 0.681 177.485 176.870 -0.110 0.000 1.149 354 L CA -0.335 54.424 54.840 -0.135 0.000 0.955 354 L CB 0.632 42.653 42.059 -0.062 0.000 1.289 354 L HN -0.041 nan 8.230 nan 0.000 0.542 355 S N 1.123 116.743 115.700 -0.133 0.000 2.584 355 S HA 0.414 4.884 4.470 0.000 0.000 0.270 355 S C -0.042 174.510 174.600 -0.079 0.000 1.346 355 S CA 0.270 58.415 58.200 -0.092 0.000 1.018 355 S CB 0.795 63.969 63.200 -0.044 0.000 0.899 355 S HN 0.127 nan 8.310 nan 0.000 0.542 356 M N 1.774 121.341 119.600 -0.056 0.000 2.326 356 M HA 0.336 4.816 4.480 0.000 0.000 0.292 356 M C -0.592 175.673 176.300 -0.060 0.000 1.081 356 M CA -0.493 54.772 55.300 -0.059 0.000 0.919 356 M CB 2.227 34.802 32.600 -0.042 0.000 1.634 356 M HN 0.524 nan 8.290 nan 0.000 0.451 357 R N 1.982 122.442 120.500 -0.068 0.000 2.623 357 R HA 0.195 4.535 4.340 0.000 0.000 0.271 357 R C 0.483 176.758 176.300 -0.041 0.000 1.043 357 R CA 0.345 56.410 56.100 -0.057 0.000 1.083 357 R CB 0.551 30.824 30.300 -0.044 0.000 0.974 357 R HN 0.692 nan 8.270 nan 0.000 0.436 358 L N 0.678 121.879 121.223 -0.038 0.000 2.920 358 L HA 0.165 4.505 4.340 0.000 0.000 0.257 358 L C 0.314 177.178 176.870 -0.010 0.000 1.150 358 L CA -0.025 54.794 54.840 -0.035 0.000 0.959 358 L CB 0.702 42.723 42.059 -0.063 0.000 1.321 358 L HN 0.810 nan 8.230 nan 0.000 0.555 359 T N -3.010 111.559 114.554 0.024 0.000 2.838 359 T HA 0.806 5.156 4.350 0.000 0.000 0.292 359 T C 0.153 174.942 174.700 0.149 0.000 1.113 359 T CA -0.169 61.982 62.100 0.085 0.000 1.008 359 T CB 2.551 71.495 68.868 0.126 0.000 1.259 359 T HN 0.241 nan 8.240 nan 0.000 0.520 360 G N 1.122 110.002 108.800 0.133 0.000 2.587 360 G HA2 -0.182 3.778 3.960 0.000 0.000 0.212 360 G HA3 -0.182 3.778 3.960 0.000 0.000 0.212 360 G C 0.298 175.169 174.900 -0.048 0.000 1.327 360 G CA 0.139 45.245 45.100 0.011 0.000 0.898 360 G HN 0.803 nan 8.290 nan 0.000 0.551 361 N N 0.480 119.136 118.700 -0.072 0.000 2.207 361 N HA 0.004 4.744 4.740 0.000 0.000 0.182 361 N C 1.084 176.567 175.510 -0.044 0.000 1.020 361 N CA 1.218 54.225 53.050 -0.072 0.000 0.858 361 N CB -0.035 38.401 38.487 -0.084 0.000 0.991 361 N HN 0.534 nan 8.380 nan 0.000 0.427 362 R N 0.389 120.869 120.500 -0.032 0.000 2.435 362 R HA 0.513 4.853 4.340 0.000 0.000 0.308 362 R C -0.719 175.564 176.300 -0.028 0.000 0.975 362 R CA -0.255 55.826 56.100 -0.031 0.000 0.867 362 R CB 1.660 31.940 30.300 -0.033 0.000 1.171 362 R HN -0.038 nan 8.270 nan 0.000 0.470 363 L N 1.572 122.778 121.223 -0.027 0.000 2.257 363 L HA 0.552 4.892 4.340 0.000 0.000 0.257 363 L C 0.634 177.488 176.870 -0.028 0.000 1.033 363 L CA -1.464 53.360 54.840 -0.026 0.000 0.835 363 L CB 1.410 43.456 42.059 -0.021 0.000 1.398 363 L HN 0.285 nan 8.230 nan 0.000 0.429 375 S N 2.483 118.186 115.700 0.004 0.000 2.387 375 S HA -0.106 4.364 4.470 0.000 0.000 0.226 375 S C 0.956 175.583 174.600 0.046 0.000 1.026 375 S CA 0.932 59.148 58.200 0.027 0.000 0.972 375 S CB -0.153 63.068 63.200 0.035 0.000 0.814 375 S HN 0.818 nan 8.310 nan 0.000 0.477 376 E N 1.509 121.723 120.200 0.025 0.000 1.954 376 E HA 0.062 4.412 4.350 0.000 0.000 0.272 376 E C 0.163 176.770 176.600 0.010 0.000 1.170 376 E CA -0.098 56.309 56.400 0.011 0.000 1.101 376 E CB -0.126 29.466 29.700 -0.180 0.000 1.076 376 E HN 0.164 nan 8.360 nan 0.000 0.449 377 V N 2.506 122.463 119.914 0.071 0.000 3.264 377 V HA 0.249 4.369 4.120 0.000 0.000 0.262 377 V C 0.861 177.039 176.094 0.141 0.000 1.616 377 V CA 0.589 62.942 62.300 0.088 0.000 1.033 377 V CB 0.640 32.504 31.823 0.067 0.000 0.865 377 V HN 0.539 nan 8.190 nan 0.000 0.420 378 G N 0.437 109.329 108.800 0.153 0.000 2.525 378 G HA2 0.303 4.263 3.960 0.000 0.000 0.276 378 G HA3 0.303 4.263 3.960 0.000 0.000 0.276 378 G C -0.106 174.912 174.900 0.197 0.000 1.388 378 G CA 0.286 45.496 45.100 0.184 0.000 1.050 378 G HN 0.315 nan 8.290 nan 0.000 0.520 379 T N 0.686 115.375 114.554 0.226 0.000 2.794 379 T HA 0.156 4.506 4.350 0.000 0.000 0.296 379 T C 1.727 176.582 174.700 0.258 0.000 0.949 379 T CA -0.168 62.083 62.100 0.252 0.000 1.101 379 T CB 1.223 70.283 68.868 0.319 0.000 0.905 379 T HN 0.317 nan 8.240 nan 0.000 0.516 380 I N 2.625 123.306 120.570 0.185 0.000 2.208 380 I HA -0.225 3.945 4.170 0.000 0.000 0.245 380 I C 2.738 178.864 176.117 0.015 0.000 1.097 380 I CA 1.400 62.770 61.300 0.118 0.000 1.363 380 I CB -0.270 37.794 38.000 0.106 0.000 1.051 380 I HN 0.665 nan 8.210 nan 0.000 0.413 381 R N 0.541 121.025 120.500 -0.027 0.000 2.189 381 R HA -0.172 4.168 4.340 0.000 0.000 0.223 381 R C 1.329 177.491 176.300 -0.232 0.000 1.092 381 R CA 1.549 57.514 56.100 -0.224 0.000 0.989 381 R CB -0.584 29.537 30.300 -0.299 0.000 0.876 381 R HN 0.341 nan 8.270 nan 0.000 0.457 382 Y N 0.629 121.031 120.300 0.170 0.000 2.468 382 Y HA 0.338 4.888 4.550 0.000 0.000 0.268 382 Y C 0.532 176.612 175.900 0.300 0.000 1.177 382 Y CA -0.530 57.731 58.100 0.269 0.000 1.265 382 Y CB 0.204 38.786 38.460 0.204 0.000 1.103 382 Y HN -0.080 nan 8.280 nan 0.000 0.522 383 M N 1.237 120.966 119.600 0.216 0.000 2.246 383 M HA 0.247 4.727 4.480 0.000 0.000 0.350 383 M C 0.679 176.829 176.300 -0.250 0.000 1.406 383 M CA -0.277 55.054 55.300 0.052 0.000 1.089 383 M CB 0.493 33.090 32.600 -0.005 0.000 1.782 383 M HN 0.250 nan 8.290 nan 0.000 0.457 384 A N 6.681 129.234 122.820 -0.445 0.000 2.507 384 A HA 0.188 4.509 4.320 0.000 0.000 0.235 384 A C -1.364 175.872 177.584 -0.579 0.000 1.070 384 A CA -1.082 50.349 52.037 -1.010 0.000 0.768 384 A CB -0.482 18.207 19.000 -0.520 0.000 1.011 384 A HN 0.658 nan 8.150 nan 0.000 0.502 385 P HA -0.229 nan 4.420 nan 0.000 0.215 385 P C 1.134 178.315 177.300 -0.200 0.000 1.153 385 P CA 1.759 64.675 63.100 -0.307 0.000 0.853 385 P CB -0.025 31.546 31.700 -0.216 0.000 0.788 386 E N 0.359 120.465 120.200 -0.158 0.000 2.204 386 E HA -0.080 4.270 4.350 0.000 0.000 0.194 386 E C 1.924 178.491 176.600 -0.056 0.000 0.989 386 E CA 1.033 57.384 56.400 -0.081 0.000 0.824 386 E CB -1.470 28.201 29.700 -0.048 0.000 0.756 386 E HN 0.102 nan 8.360 nan 0.000 0.477 387 V N 1.725 121.594 119.914 -0.074 0.000 2.358 387 V HA -0.206 3.914 4.120 0.000 0.000 0.246 387 V C 2.637 178.753 176.094 0.037 0.000 1.047 387 V CA 1.455 63.756 62.300 0.002 0.000 1.035 387 V CB -0.550 31.284 31.823 0.019 0.000 0.658 387 V HN 0.165 nan 8.190 nan 0.000 0.452 388 L N -0.370 120.774 121.223 -0.132 0.000 2.362 388 L HA -0.049 4.292 4.340 0.000 0.000 0.219 388 L C 2.278 179.058 176.870 -0.150 0.000 1.134 388 L CA 0.959 55.599 54.840 -0.333 0.000 0.807 388 L CB -0.400 41.343 42.059 -0.527 0.000 0.927 388 L HN 0.287 nan 8.230 nan 0.000 0.447 389 E N 0.202 120.368 120.200 -0.058 0.000 2.474 389 E HA 0.080 4.430 4.350 0.000 0.000 0.194 389 E C 1.452 178.081 176.600 0.050 0.000 1.041 389 E CA 0.636 57.028 56.400 -0.013 0.000 0.874 389 E CB 0.315 29.993 29.700 -0.038 0.000 0.914 389 E HN 0.369 nan 8.360 nan 0.000 0.498 390 G N 1.605 110.461 108.800 0.092 0.000 2.305 390 G HA2 -0.316 3.644 3.960 0.000 0.000 0.287 390 G HA3 -0.316 3.644 3.960 0.000 0.000 0.287 390 G C 0.759 175.677 174.900 0.031 0.000 1.036 390 G CA 0.573 45.717 45.100 0.073 0.000 0.887 390 G HN 0.390 nan 8.290 nan 0.000 0.505 391 A N -0.819 122.010 122.820 0.016 0.000 2.503 391 A HA 0.645 4.965 4.320 0.000 0.000 0.263 391 A C 1.081 178.665 177.584 0.001 0.000 1.258 391 A CA 0.461 52.499 52.037 0.003 0.000 0.936 391 A CB 0.601 19.596 19.000 -0.008 0.000 1.070 391 A HN 1.002 nan 8.150 nan 0.000 0.522 392 V N 2.401 122.318 119.914 0.005 0.000 2.557 392 V HA -0.064 4.056 4.120 0.000 0.000 0.301 392 V C 0.624 176.720 176.094 0.003 0.000 1.026 392 V CA 0.025 62.327 62.300 0.004 0.000 1.137 392 V CB 0.061 31.889 31.823 0.009 0.000 0.917 392 V HN 0.585 nan 8.190 nan 0.000 0.484 393 N N 5.426 124.127 118.700 0.002 0.000 2.605 393 N HA 0.150 4.890 4.740 0.000 0.000 0.258 393 N C 0.558 176.068 175.510 -0.001 0.000 1.156 393 N CA -0.061 52.989 53.050 0.001 0.000 1.008 393 N CB 0.579 39.068 38.487 0.003 0.000 1.354 393 N HN 0.696 nan 8.380 nan 0.000 0.509 394 L N 2.626 123.847 121.223 -0.002 0.000 2.675 394 L HA 0.045 4.385 4.340 0.000 0.000 0.239 394 L C 2.284 179.151 176.870 -0.006 0.000 1.151 394 L CA 0.083 54.920 54.840 -0.005 0.000 0.905 394 L CB -0.163 41.893 42.059 -0.005 0.000 1.057 394 L HN 0.458 nan 8.230 nan 0.000 0.435 395 R N 0.228 120.725 120.500 -0.004 0.000 2.092 395 R HA -0.102 4.238 4.340 0.000 0.000 0.231 395 R C 0.853 177.149 176.300 -0.006 0.000 1.119 395 R CA 1.216 57.314 56.100 -0.005 0.000 0.970 395 R CB 0.206 30.504 30.300 -0.003 0.000 0.864 395 R HN 0.222 nan 8.270 nan 0.000 0.440 399 S N 0.956 116.626 115.700 -0.049 0.000 2.371 399 S HA 0.016 4.486 4.470 0.000 0.000 0.224 399 S C 1.919 176.501 174.600 -0.031 0.000 1.029 399 S CA 1.220 59.395 58.200 -0.041 0.000 0.978 399 S CB -0.085 63.105 63.200 -0.016 0.000 0.833 399 S HN 0.461 nan 8.310 nan 0.000 0.466 400 A N 1.393 124.202 122.820 -0.019 0.000 1.908 400 A HA -0.071 4.249 4.320 0.000 0.000 0.218 400 A C 2.055 179.637 177.584 -0.004 0.000 1.181 400 A CA 1.333 53.367 52.037 -0.004 0.000 0.627 400 A CB -0.685 18.314 19.000 -0.003 0.000 0.818 400 A HN 0.474 nan 8.150 nan 0.000 0.445 401 L N -1.274 119.934 121.223 -0.026 0.000 2.209 401 L HA -0.074 4.266 4.340 0.000 0.000 0.207 401 L C 2.452 179.297 176.870 -0.042 0.000 1.094 401 L CA 1.049 55.877 54.840 -0.019 0.000 0.790 401 L CB -0.331 41.712 42.059 -0.026 0.000 0.932 401 L HN 0.302 nan 8.230 nan 0.000 0.447 402 K N 0.177 120.482 120.400 -0.158 0.000 2.057 402 K HA -0.212 4.108 4.320 0.000 0.000 0.207 402 K C 2.121 178.755 176.600 0.058 0.000 1.049 402 K CA 1.418 57.537 56.287 -0.280 0.000 0.931 402 K CB -0.159 32.071 32.500 -0.449 0.000 0.714 402 K HN 0.342 nan 8.250 nan 0.000 0.440 403 Q N 0.399 120.227 119.800 0.047 0.000 2.170 403 Q HA -0.116 4.224 4.340 0.000 0.000 0.203 403 Q C 2.105 178.191 176.000 0.144 0.000 0.976 403 Q CA 1.047 56.911 55.803 0.103 0.000 0.858 403 Q CB 0.014 28.796 28.738 0.073 0.000 0.907 403 Q HN 0.090 nan 8.270 nan 0.000 0.433 404 V N 1.245 121.230 119.914 0.118 0.000 2.307 404 V HA -0.248 3.872 4.120 0.000 0.000 0.245 404 V C 1.475 177.695 176.094 0.209 0.000 1.045 404 V CA 1.905 64.289 62.300 0.139 0.000 1.024 404 V CB -0.443 31.435 31.823 0.093 0.000 0.651 404 V HN 0.345 nan 8.190 nan 0.000 0.449 405 D N -0.316 120.209 120.400 0.209 0.000 2.123 405 D HA -0.174 4.466 4.640 0.000 0.000 0.196 405 D C 2.178 178.580 176.300 0.169 0.000 0.992 405 D CA 1.250 55.376 54.000 0.210 0.000 0.833 405 D CB -0.256 40.726 40.800 0.304 0.000 0.954 405 D HN 0.232 nan 8.370 nan 0.000 0.455 406 M N -0.368 119.351 119.600 0.197 0.000 2.117 406 M HA -0.156 4.324 4.480 0.000 0.000 0.262 406 M C 2.198 178.586 176.300 0.147 0.000 1.065 406 M CA 0.960 56.339 55.300 0.132 0.000 1.114 406 M CB -1.262 31.428 32.600 0.150 0.000 1.361 406 M HN 0.141 nan 8.290 nan 0.000 0.408 407 Y N 1.238 121.613 120.300 0.125 0.000 2.114 407 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 407 Y C 2.355 178.376 175.900 0.202 0.000 1.165 407 Y CA 2.502 60.714 58.100 0.186 0.000 1.148 407 Y CB -0.333 38.232 38.460 0.175 0.000 0.972 407 Y HN 0.212 nan 8.280 nan 0.000 0.504 408 A N 0.015 122.994 122.820 0.266 0.000 1.930 408 A HA -0.172 4.148 4.320 0.000 0.000 0.217 408 A C 2.149 179.744 177.584 0.018 0.000 1.175 408 A CA 1.540 53.693 52.037 0.193 0.000 0.627 408 A CB -1.195 17.925 19.000 0.200 0.000 0.815 408 A HN 0.571 nan 8.150 nan 0.000 0.443 409 L N 0.292 121.463 121.223 -0.086 0.000 2.081 409 L HA -0.114 4.226 4.340 0.000 0.000 0.212 409 L C 2.355 178.954 176.870 -0.451 0.000 1.080 409 L CA 2.270 56.928 54.840 -0.304 0.000 0.754 409 L CB -0.963 40.877 42.059 -0.365 0.000 0.893 409 L HN 0.317 nan 8.230 nan 0.000 0.433 410 G N -0.693 107.960 108.800 -0.244 0.000 2.418 410 G HA2 -0.224 3.737 3.960 0.000 0.000 0.217 410 G HA3 -0.224 3.737 3.960 0.000 0.000 0.217 410 G C 1.569 176.586 174.900 0.194 0.000 1.158 410 G CA 1.011 46.050 45.100 -0.101 0.000 0.771 410 G HN 0.445 nan 8.290 nan 0.000 0.545 411 L N 0.082 121.430 121.223 0.209 0.000 2.046 411 L HA -0.033 4.307 4.340 0.000 0.000 0.208 411 L C 2.848 179.971 176.870 0.421 0.000 1.077 411 L CA 0.675 55.711 54.840 0.326 0.000 0.747 411 L CB -0.435 41.778 42.059 0.257 0.000 0.896 411 L HN 0.180 nan 8.230 nan 0.000 0.432 412 I N -1.302 119.426 120.570 0.264 0.000 2.208 412 I HA -0.339 3.831 4.170 0.000 0.000 0.245 412 I C 2.577 178.920 176.117 0.377 0.000 1.097 412 I CA 1.351 62.797 61.300 0.244 0.000 1.363 412 I CB -0.376 37.653 38.000 0.047 0.000 1.051 412 I HN 0.165 nan 8.210 nan 0.000 0.413 413 Y N -0.439 120.028 120.300 0.279 0.000 2.165 413 Y HA -0.309 4.241 4.550 0.000 0.000 0.286 413 Y C 2.288 178.504 175.900 0.525 0.000 1.155 413 Y CA 1.024 59.338 58.100 0.357 0.000 1.164 413 Y CB -1.312 37.324 38.460 0.293 0.000 0.978 413 Y HN 0.340 nan 8.280 nan 0.000 0.513 414 W N 1.457 123.073 121.300 0.525 0.000 2.355 414 W HA -0.182 4.478 4.660 0.000 0.000 0.309 414 W C 2.111 178.899 176.519 0.448 0.000 1.206 414 W CA 2.301 59.959 57.345 0.521 0.000 1.284 414 W CB -0.223 29.498 29.460 0.435 0.000 1.145 414 W HN 0.133 nan 8.180 nan 0.000 0.502 415 E N 0.086 120.611 120.200 0.540 0.000 2.110 415 E HA -0.245 4.105 4.350 0.000 0.000 0.193 415 E C 2.107 178.831 176.600 0.207 0.000 0.988 415 E CA 1.754 58.347 56.400 0.322 0.000 0.804 415 E CB -0.488 29.533 29.700 0.535 0.000 0.745 415 E HN 0.403 nan 8.360 nan 0.000 0.458 416 I N 0.266 120.941 120.570 0.176 0.000 2.113 416 I HA -0.252 3.918 4.170 0.000 0.000 0.238 416 I C 1.970 177.990 176.117 -0.163 0.000 1.070 416 I CA 1.277 62.542 61.300 -0.058 0.000 1.332 416 I CB -0.238 37.613 38.000 -0.248 0.000 1.044 416 I HN 0.020 nan 8.210 nan 0.000 0.402 417 F N -0.292 119.723 119.950 0.107 0.000 2.502 417 F HA -0.064 4.463 4.527 0.000 0.000 0.298 417 F C 2.311 178.298 175.800 0.312 0.000 1.111 417 F CA 0.616 58.672 58.000 0.094 0.000 1.445 417 F CB -0.427 38.552 39.000 -0.035 0.000 1.081 417 F HN 0.024 nan 8.300 nan 0.000 0.558 418 M N -0.469 119.321 119.600 0.316 0.000 2.629 418 M HA -0.077 4.403 4.480 0.000 0.000 0.257 418 M C 1.086 177.550 176.300 0.273 0.000 1.071 418 M CA 1.229 56.675 55.300 0.243 0.000 1.077 418 M CB -0.554 31.762 32.600 -0.472 0.000 1.423 418 M HN 0.017 nan 8.290 nan 0.000 0.508 419 R N -1.555 119.080 120.500 0.224 0.000 2.543 419 R HA 0.181 4.521 4.340 0.000 0.000 0.323 419 R C -0.261 176.137 176.300 0.163 0.000 1.002 419 R CA -0.055 56.131 56.100 0.144 0.000 1.106 419 R CB -0.235 30.121 30.300 0.093 0.000 1.280 419 R HN 0.225 nan 8.270 nan 0.000 0.549 420 C N 2.476 121.938 119.300 0.270 0.000 2.394 420 C HA 0.177 4.637 4.460 0.000 0.000 0.362 420 C C 2.252 177.437 174.990 0.326 0.000 1.268 420 C CA -0.056 59.097 59.018 0.226 0.000 1.828 420 C CB 0.287 28.168 27.740 0.236 0.000 2.442 420 C HN 0.688 nan 8.230 nan 0.000 0.549 421 T N 0.900 115.588 114.554 0.222 0.000 2.788 421 T HA -0.147 4.203 4.350 0.000 0.000 0.268 421 T C 1.059 175.885 174.700 0.211 0.000 1.044 421 T CA 1.853 64.083 62.100 0.217 0.000 1.139 421 T CB -0.263 68.680 68.868 0.126 0.000 0.867 421 T HN 0.784 nan 8.240 nan 0.000 0.454 422 D N 1.072 121.568 120.400 0.160 0.000 2.371 422 D HA 0.098 4.738 4.640 0.000 0.000 0.221 422 D C 1.684 177.968 176.300 -0.026 0.000 0.986 422 D CA 0.431 54.477 54.000 0.075 0.000 0.899 422 D CB 0.007 40.858 40.800 0.084 0.000 0.902 422 D HN 0.433 nan 8.370 nan 0.000 0.530 423 L N -0.774 120.425 121.223 -0.040 0.000 2.592 423 L HA 0.111 4.451 4.340 0.000 0.000 0.227 423 L C 0.261 176.856 176.870 -0.458 0.000 1.127 423 L CA 0.164 54.760 54.840 -0.407 0.000 0.884 423 L CB 0.171 41.722 42.059 -0.846 0.000 1.065 423 L HN -0.136 nan 8.230 nan 0.000 0.457 424 F N 0.034 120.053 119.950 0.114 0.000 2.597 424 F HA 0.343 4.870 4.527 0.000 0.000 0.336 424 F C -2.219 173.628 175.800 0.078 0.000 1.432 424 F CA -2.340 55.743 58.000 0.139 0.000 1.120 424 F CB 0.014 39.105 39.000 0.152 0.000 1.253 424 F HN -0.145 nan 8.300 nan 0.000 0.546 425 P HA 0.149 nan 4.420 nan 0.000 0.268 425 P C 1.034 178.393 177.300 0.098 0.000 1.205 425 P CA 0.684 63.837 63.100 0.088 0.000 0.771 425 P CB 0.892 32.608 31.700 0.027 0.000 0.858 426 G N 0.482 109.330 108.800 0.079 0.000 2.200 426 G HA2 -0.289 3.671 3.960 0.000 0.000 0.267 426 G HA3 -0.289 3.671 3.960 0.000 0.000 0.267 426 G C 0.082 175.030 174.900 0.080 0.000 0.993 426 G CA 0.642 45.782 45.100 0.067 0.000 0.701 426 G HN 0.743 nan 8.290 nan 0.000 0.524 427 E N -0.709 119.559 120.200 0.113 0.000 2.416 427 E HA 0.608 4.958 4.350 0.000 0.000 0.273 427 E C -0.436 176.222 176.600 0.097 0.000 0.935 427 E CA -0.571 55.899 56.400 0.116 0.000 0.784 427 E CB 1.226 31.031 29.700 0.174 0.000 1.301 427 E HN 0.044 nan 8.360 nan 0.000 0.454 428 S N 0.815 116.539 115.700 0.041 0.000 2.549 428 S HA 0.160 4.630 4.470 0.000 0.000 0.279 428 S C -0.321 174.198 174.600 -0.135 0.000 1.321 428 S CA -0.551 57.635 58.200 -0.023 0.000 1.054 428 S CB 0.769 63.945 63.200 -0.041 0.000 0.899 428 S HN 0.318 nan 8.310 nan 0.000 0.497 429 V N 6.761 126.568 119.914 -0.178 0.000 2.508 429 V HA 0.174 4.294 4.120 0.000 0.000 0.281 429 V C -1.879 173.980 176.094 -0.391 0.000 1.041 429 V CA -1.524 60.511 62.300 -0.443 0.000 1.016 429 V CB 0.058 31.763 31.823 -0.196 0.000 0.984 429 V HN 0.692 nan 8.190 nan 0.000 0.478 430 P HA 0.108 nan 4.420 nan 0.000 0.268 430 P C -0.091 177.111 177.300 -0.163 0.000 1.208 430 P CA -0.301 62.628 63.100 -0.284 0.000 0.777 430 P CB 0.388 31.920 31.700 -0.281 0.000 0.875 431 E N 0.970 121.116 120.200 -0.089 0.000 2.437 431 E HA -0.069 4.281 4.350 0.000 0.000 0.263 431 E C -0.166 176.438 176.600 0.006 0.000 1.030 431 E CA 0.059 56.443 56.400 -0.027 0.000 0.934 431 E CB -0.044 29.648 29.700 -0.014 0.000 0.943 431 E HN 0.392 nan 8.360 nan 0.000 0.444 432 Y N 2.006 122.274 120.300 -0.053 0.000 2.702 432 Y HA -0.072 4.478 4.550 0.000 0.000 0.336 432 Y C 0.087 175.998 175.900 0.018 0.000 1.235 432 Y CA 0.899 58.986 58.100 -0.023 0.000 1.492 432 Y CB 0.500 38.951 38.460 -0.014 0.000 1.308 432 Y HN 0.285 nan 8.280 nan 0.000 0.589 433 Q N 6.068 125.349 119.800 -0.866 0.000 2.340 433 Q HA 0.334 4.674 4.340 0.000 0.000 0.276 433 Q C -1.011 174.548 176.000 -0.735 0.000 1.048 433 Q CA -1.021 54.390 55.803 -0.654 0.000 0.832 433 Q CB 2.662 31.293 28.738 -0.178 0.000 1.373 433 Q HN 0.769 nan 8.270 nan 0.000 0.409 434 M N 1.192 120.547 119.600 -0.408 0.000 2.245 434 M HA 0.227 4.707 4.480 0.000 0.000 0.330 434 M C 0.443 176.775 176.300 0.053 0.000 1.098 434 M CA 0.014 55.283 55.300 -0.051 0.000 1.172 434 M CB 0.457 33.095 32.600 0.063 0.000 1.467 434 M HN 0.729 nan 8.290 nan 0.000 0.454 435 A N 2.182 125.061 122.820 0.099 0.000 2.584 435 A HA 0.122 4.442 4.320 0.000 0.000 0.239 435 A C 0.143 177.512 177.584 -0.359 0.000 1.043 435 A CA 0.084 51.909 52.037 -0.353 0.000 0.756 435 A CB -0.762 18.048 19.000 -0.316 0.000 0.963 435 A HN 0.918 nan 8.150 nan 0.000 0.511 436 F N -0.812 118.856 119.950 -0.469 0.000 2.748 436 F HA -0.311 4.216 4.527 0.000 0.000 0.370 436 F C 1.599 177.253 175.800 -0.243 0.000 0.620 436 F CA 1.456 59.236 58.000 -0.367 0.000 1.233 436 F CB -1.877 36.911 39.000 -0.354 0.000 1.708 436 F HN 0.775 nan 8.300 nan 0.000 0.298 437 Q N 0.724 120.487 119.800 -0.062 0.000 2.124 437 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 437 Q C 2.215 178.188 176.000 -0.045 0.000 0.977 437 Q CA 2.554 58.325 55.803 -0.052 0.000 0.850 437 Q CB -0.036 28.664 28.738 -0.063 0.000 0.901 437 Q HN 0.687 nan 8.270 nan 0.000 0.429 438 T N -2.432 112.095 114.554 -0.045 0.000 2.857 438 T HA -0.074 4.276 4.350 0.000 0.000 0.266 438 T C 1.338 176.015 174.700 -0.038 0.000 1.048 438 T CA 1.186 63.264 62.100 -0.036 0.000 1.139 438 T CB -0.118 68.734 68.868 -0.027 0.000 0.874 438 T HN 0.228 nan 8.240 nan 0.000 0.455 439 E N 1.323 121.500 120.200 -0.039 0.000 2.016 439 E HA 0.006 4.357 4.350 0.000 0.000 0.190 439 E C 2.399 178.974 176.600 -0.042 0.000 0.985 439 E CA 1.465 57.845 56.400 -0.033 0.000 0.802 439 E CB -0.229 29.471 29.700 -0.000 0.000 0.762 439 E HN 0.590 nan 8.360 nan 0.000 0.448 440 V N -3.545 116.343 119.914 -0.044 0.000 3.643 440 V HA 0.496 4.617 4.120 0.000 0.000 0.280 440 V C 0.993 177.054 176.094 -0.054 0.000 1.351 440 V CA 0.246 62.505 62.300 -0.068 0.000 1.073 440 V CB -0.444 31.309 31.823 -0.117 0.000 0.863 440 V HN 0.282 nan 8.190 nan 0.000 0.436 441 G N 1.529 110.300 108.800 -0.048 0.000 2.642 441 G HA2 -0.225 3.735 3.960 0.000 0.000 0.231 441 G HA3 -0.225 3.735 3.960 0.000 0.000 0.231 441 G C -0.562 174.290 174.900 -0.080 0.000 1.338 441 G CA -0.031 45.038 45.100 -0.051 0.000 0.883 441 G HN 0.599 nan 8.290 nan 0.000 0.570 442 N N 1.069 119.703 118.700 -0.110 0.000 2.529 442 N HA 0.453 5.193 4.740 0.000 0.000 0.278 442 N C 0.333 175.724 175.510 -0.198 0.000 1.146 442 N CA 0.601 53.493 53.050 -0.263 0.000 0.980 442 N CB 0.218 38.489 38.487 -0.360 0.000 1.124 442 N HN 0.838 nan 8.380 nan 0.000 0.458 443 H N -1.965 117.112 119.070 0.011 0.000 2.680 443 H HA -0.116 4.440 4.556 0.000 0.000 0.328 443 H C -2.025 173.300 175.328 -0.004 0.000 1.139 443 H CA -0.332 55.723 56.048 0.011 0.000 1.124 443 H CB -1.504 28.265 29.762 0.013 0.000 1.584 443 H HN 0.484 nan 8.280 nan 0.000 0.410 444 P HA 0.073 nan 4.420 nan 0.000 0.274 444 P C 0.489 177.807 177.300 0.030 0.000 1.231 444 P CA -0.256 62.846 63.100 0.004 0.000 0.790 444 P CB 0.954 32.609 31.700 -0.074 0.000 0.951 445 T N -1.297 113.270 114.554 0.022 0.000 2.899 445 T HA 0.102 4.452 4.350 0.000 0.000 0.295 445 T C 0.982 175.718 174.700 0.060 0.000 1.033 445 T CA -0.483 61.651 62.100 0.056 0.000 1.084 445 T CB 0.192 69.089 68.868 0.049 0.000 0.979 445 T HN 0.299 nan 8.240 nan 0.000 0.532 446 F N 1.618 121.544 119.950 -0.040 0.000 2.154 446 F HA -0.090 4.437 4.527 0.000 0.000 0.301 446 F C 2.038 177.797 175.800 -0.068 0.000 1.087 446 F CA 1.782 59.751 58.000 -0.052 0.000 1.274 446 F CB -0.248 38.732 39.000 -0.034 0.000 1.009 446 F HN 0.692 nan 8.300 nan 0.000 0.485 447 E N 0.382 120.642 120.200 0.100 0.000 2.028 447 E HA -0.181 4.169 4.350 0.000 0.000 0.191 447 E C 1.945 178.478 176.600 -0.112 0.000 0.988 447 E CA 1.587 57.989 56.400 0.004 0.000 0.799 447 E CB -0.595 29.136 29.700 0.052 0.000 0.755 447 E HN 0.369 nan 8.360 nan 0.000 0.447 448 D N -0.234 120.110 120.400 -0.093 0.000 2.182 448 D HA -0.152 4.488 4.640 0.000 0.000 0.201 448 D C 1.824 178.002 176.300 -0.204 0.000 0.986 448 D CA 0.930 54.856 54.000 -0.123 0.000 0.847 448 D CB -0.125 40.621 40.800 -0.091 0.000 0.942 448 D HN 0.106 nan 8.370 nan 0.000 0.467 449 M N 0.534 119.977 119.600 -0.262 0.000 2.156 449 M HA -0.111 4.370 4.480 0.000 0.000 0.264 449 M C 2.059 178.110 176.300 -0.415 0.000 1.067 449 M CA 1.221 56.295 55.300 -0.376 0.000 1.131 449 M CB -0.191 32.176 32.600 -0.389 0.000 1.368 449 M HN -0.094 nan 8.290 nan 0.000 0.416 450 Q N -0.611 118.926 119.800 -0.439 0.000 2.061 450 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 450 Q C 1.746 177.586 176.000 -0.266 0.000 0.984 450 Q CA 2.325 57.888 55.803 -0.399 0.000 0.846 450 Q CB -0.185 28.313 28.738 -0.400 0.000 0.902 450 Q HN 0.401 nan 8.270 nan 0.000 0.421 451 V N 1.075 120.860 119.914 -0.215 0.000 2.255 451 V HA -0.285 3.835 4.120 0.000 0.000 0.247 451 V C 2.378 178.365 176.094 -0.178 0.000 1.051 451 V CA 1.803 64.006 62.300 -0.162 0.000 1.018 451 V CB -0.736 31.012 31.823 -0.126 0.000 0.641 451 V HN 0.434 nan 8.190 nan 0.000 0.445 452 L N -0.409 120.682 121.223 -0.221 0.000 2.017 452 L HA -0.107 4.233 4.340 0.000 0.000 0.208 452 L C 2.201 178.922 176.870 -0.248 0.000 1.073 452 L CA 2.023 56.724 54.840 -0.231 0.000 0.745 452 L CB -0.283 41.604 42.059 -0.287 0.000 0.894 452 L HN 0.130 nan 8.230 nan 0.000 0.432 453 V N -2.121 117.600 119.914 -0.323 0.000 2.575 453 V HA -0.060 4.060 4.120 0.000 0.000 0.242 453 V C 2.425 178.393 176.094 -0.210 0.000 1.045 453 V CA 1.412 63.533 62.300 -0.299 0.000 1.065 453 V CB 0.274 31.849 31.823 -0.414 0.000 0.717 453 V HN 0.519 nan 8.190 nan 0.000 0.467 454 S N -0.547 115.021 115.700 -0.219 0.000 2.371 454 S HA -0.041 4.429 4.470 0.000 0.000 0.219 454 S C 2.214 176.741 174.600 -0.121 0.000 1.040 454 S CA 0.528 58.628 58.200 -0.167 0.000 0.958 454 S CB -0.054 63.038 63.200 -0.181 0.000 0.860 454 S HN 0.364 nan 8.310 nan 0.000 0.487 455 R N 1.142 121.568 120.500 -0.124 0.000 2.062 455 R HA 0.181 4.521 4.340 0.000 0.000 0.229 455 R C 1.716 177.968 176.300 -0.080 0.000 1.128 455 R CA 1.015 57.060 56.100 -0.092 0.000 0.960 455 R CB -0.804 29.442 30.300 -0.091 0.000 0.855 455 R HN 0.407 nan 8.270 nan 0.000 0.432 456 E N 0.734 120.876 120.200 -0.096 0.000 2.474 456 E HA 0.043 4.393 4.350 0.000 0.000 0.194 456 E C 0.094 176.649 176.600 -0.075 0.000 1.041 456 E CA -0.005 56.347 56.400 -0.080 0.000 0.874 456 E CB 0.141 29.789 29.700 -0.086 0.000 0.914 456 E HN 0.246 nan 8.360 nan 0.000 0.498 457 K N 0.893 121.241 120.400 -0.086 0.000 3.088 457 K HA -0.175 4.145 4.320 0.000 0.000 0.273 457 K C 0.076 176.624 176.600 -0.087 0.000 1.111 457 K CA 0.495 56.739 56.287 -0.071 0.000 0.803 457 K CB -1.041 31.437 32.500 -0.035 0.000 1.226 457 K HN 0.129 nan 8.250 nan 0.000 0.485 458 Q N 0.831 120.568 119.800 -0.104 0.000 2.368 458 Q HA 0.325 4.665 4.340 0.000 0.000 0.237 458 Q C 0.437 176.355 176.000 -0.137 0.000 0.987 458 Q CA 0.128 55.863 55.803 -0.113 0.000 0.896 458 Q CB 1.029 29.717 28.738 -0.083 0.000 1.241 458 Q HN 0.117 nan 8.270 nan 0.000 0.485 459 R N 0.450 120.749 120.500 -0.335 0.000 2.774 459 R HA 0.499 4.839 4.340 0.000 0.000 0.272 459 R C -2.549 173.146 176.300 -1.009 0.000 1.000 459 R CA -2.230 53.370 56.100 -0.834 0.000 0.906 459 R CB 0.294 29.698 30.300 -1.493 0.000 1.227 459 R HN 0.370 nan 8.270 nan 0.000 0.468 460 P HA -0.024 nan 4.420 nan 0.000 0.264 460 P C -0.481 176.237 177.300 -0.969 0.000 1.179 460 P CA 0.279 62.463 63.100 -1.528 0.000 0.763 460 P CB 0.476 30.581 31.700 -2.659 0.000 0.806 461 K N 2.524 122.604 120.400 -0.533 0.000 2.144 461 K HA 0.367 4.687 4.320 0.000 0.000 0.270 461 K C -0.095 176.429 176.600 -0.127 0.000 1.005 461 K CA -0.418 55.687 56.287 -0.304 0.000 0.932 461 K CB 0.267 32.682 32.500 -0.142 0.000 1.021 461 K HN 0.284 nan 8.250 nan 0.000 0.462 462 F N 2.707 122.678 119.950 0.036 0.000 2.427 462 F HA 0.240 4.767 4.527 0.000 0.000 0.352 462 F C -1.463 174.131 175.800 -0.344 0.000 1.100 462 F CA -2.410 55.441 58.000 -0.247 0.000 1.191 462 F CB -0.180 38.745 39.000 -0.125 0.000 1.128 462 F HN 0.272 nan 8.300 nan 0.000 0.533 463 P HA 0.017 nan 4.420 nan 0.000 0.267 463 P C 0.637 177.859 177.300 -0.130 0.000 1.200 463 P CA -0.037 62.911 63.100 -0.254 0.000 0.772 463 P CB 0.704 32.240 31.700 -0.274 0.000 0.855 464 E N 1.835 122.037 120.200 0.003 0.000 2.160 464 E HA -0.207 4.143 4.350 0.000 0.000 0.195 464 E C 1.912 178.556 176.600 0.075 0.000 0.991 464 E CA 1.656 58.085 56.400 0.048 0.000 0.810 464 E CB -0.756 28.978 29.700 0.057 0.000 0.742 464 E HN 0.564 nan 8.360 nan 0.000 0.466 465 A N 0.881 123.756 122.820 0.092 0.000 2.024 465 A HA -0.160 4.160 4.320 0.000 0.000 0.220 465 A C 0.533 178.227 177.584 0.182 0.000 1.164 465 A CA 0.687 52.804 52.037 0.133 0.000 0.643 465 A CB -0.689 18.424 19.000 0.189 0.000 0.806 465 A HN 0.169 nan 8.150 nan 0.000 0.451 466 W N 1.395 122.601 121.300 -0.157 0.000 2.081 466 W HA 0.483 5.143 4.660 0.000 0.000 0.433 466 W C 0.057 176.509 176.519 -0.111 0.000 0.876 466 W CA -1.230 56.011 57.345 -0.173 0.000 1.631 466 W CB -0.784 28.573 29.460 -0.171 0.000 1.757 466 W HN 0.067 nan 8.180 nan 0.000 0.298 467 K N 1.725 122.175 120.400 0.083 0.000 2.310 467 K HA 0.041 4.362 4.320 0.000 0.000 0.290 467 K C 0.902 177.494 176.600 -0.014 0.000 1.077 467 K CA -0.021 56.286 56.287 0.033 0.000 0.922 467 K CB 0.436 32.945 32.500 0.015 0.000 1.057 467 K HN 0.393 nan 8.250 nan 0.000 0.479 468 E N 2.809 123.003 120.200 -0.009 0.000 2.594 468 E HA -0.036 4.314 4.350 0.000 0.000 0.300 468 E C -0.159 176.413 176.600 -0.047 0.000 1.568 468 E CA -0.233 56.139 56.400 -0.046 0.000 1.811 468 E CB -0.252 29.421 29.700 -0.045 0.000 1.458 468 E HN 0.425 nan 8.360 nan 0.000 0.470 469 N N 0.984 119.653 118.700 -0.052 0.000 2.314 469 N HA -0.081 4.659 4.740 0.000 0.000 0.200 469 N C -0.231 175.235 175.510 -0.074 0.000 1.135 469 N CA -0.114 52.906 53.050 -0.052 0.000 0.835 469 N CB 0.348 38.810 38.487 -0.041 0.000 0.989 469 N HN 0.274 nan 8.380 nan 0.000 0.478 470 S N -0.836 114.803 115.700 -0.102 0.000 2.566 470 S HA 0.400 4.870 4.470 0.000 0.000 0.298 470 S C 0.663 175.186 174.600 -0.128 0.000 1.083 470 S CA -0.902 57.221 58.200 -0.128 0.000 0.978 470 S CB 1.738 64.828 63.200 -0.184 0.000 1.073 470 S HN -0.023 nan 8.310 nan 0.000 0.491 471 L N 2.499 123.652 121.223 -0.116 0.000 2.083 471 L HA 0.139 4.479 4.340 0.000 0.000 0.209 471 L C 2.539 179.335 176.870 -0.122 0.000 1.083 471 L CA 2.491 57.272 54.840 -0.098 0.000 0.752 471 L CB -1.527 40.490 42.059 -0.071 0.000 0.899 471 L HN 0.985 nan 8.230 nan 0.000 0.433 472 A N -1.259 121.452 122.820 -0.182 0.000 1.877 472 A HA -0.136 4.184 4.320 0.000 0.000 0.216 472 A C 2.241 179.694 177.584 -0.218 0.000 1.186 472 A CA 2.067 53.974 52.037 -0.216 0.000 0.620 472 A CB -1.030 17.674 19.000 -0.494 0.000 0.822 472 A HN 0.278 nan 8.150 nan 0.000 0.443 473 V N -0.097 119.643 119.914 -0.290 0.000 2.307 473 V HA -0.219 3.901 4.120 0.000 0.000 0.245 473 V C 2.621 178.587 176.094 -0.213 0.000 1.045 473 V CA 2.145 64.274 62.300 -0.284 0.000 1.024 473 V CB -0.846 30.811 31.823 -0.277 0.000 0.651 473 V HN 0.622 nan 8.190 nan 0.000 0.449 474 R N 0.133 120.538 120.500 -0.158 0.000 2.083 474 R HA -0.212 4.129 4.340 0.000 0.000 0.237 474 R C 2.635 178.861 176.300 -0.124 0.000 1.137 474 R CA 2.027 58.054 56.100 -0.122 0.000 0.951 474 R CB -0.476 29.773 30.300 -0.084 0.000 0.851 474 R HN 0.500 nan 8.270 nan 0.000 0.434 475 S N 0.107 115.739 115.700 -0.114 0.000 2.402 475 S HA -0.104 4.366 4.470 0.000 0.000 0.229 475 S C 1.883 176.396 174.600 -0.146 0.000 1.021 475 S CA 0.828 58.969 58.200 -0.100 0.000 0.974 475 S CB -0.217 62.942 63.200 -0.068 0.000 0.800 475 S HN 0.334 nan 8.310 nan 0.000 0.484 476 L N 1.919 123.023 121.223 -0.199 0.000 1.970 476 L HA -0.027 4.313 4.340 0.000 0.000 0.212 476 L C 2.278 178.972 176.870 -0.294 0.000 1.071 476 L CA 2.072 56.719 54.840 -0.321 0.000 0.751 476 L CB -0.912 40.883 42.059 -0.440 0.000 0.889 476 L HN 0.202 nan 8.230 nan 0.000 0.432 477 K N -0.490 119.715 120.400 -0.326 0.000 2.074 477 K HA -0.231 4.089 4.320 0.000 0.000 0.209 477 K C 2.012 178.504 176.600 -0.180 0.000 1.048 477 K CA 2.133 58.168 56.287 -0.420 0.000 0.926 477 K CB -0.238 31.937 32.500 -0.542 0.000 0.713 477 K HN 0.481 nan 8.250 nan 0.000 0.444 478 E N -0.298 119.827 120.200 -0.125 0.000 2.110 478 E HA -0.138 4.212 4.350 0.000 0.000 0.193 478 E C 1.969 178.534 176.600 -0.060 0.000 0.988 478 E CA 1.502 57.868 56.400 -0.057 0.000 0.804 478 E CB 0.013 29.690 29.700 -0.038 0.000 0.745 478 E HN 0.283 nan 8.360 nan 0.000 0.458 479 T N 1.223 115.728 114.554 -0.082 0.000 2.737 479 T HA -0.099 4.251 4.350 0.000 0.000 0.265 479 T C 1.962 176.642 174.700 -0.033 0.000 1.038 479 T CA 0.838 62.911 62.100 -0.044 0.000 1.144 479 T CB -0.152 68.670 68.868 -0.076 0.000 0.866 479 T HN 0.116 nan 8.240 nan 0.000 0.434 480 I N 1.103 121.618 120.570 -0.091 0.000 2.179 480 I HA -0.175 3.995 4.170 0.000 0.000 0.242 480 I C 2.610 178.297 176.117 -0.717 0.000 1.088 480 I CA 1.486 62.643 61.300 -0.239 0.000 1.357 480 I CB -0.477 37.437 38.000 -0.145 0.000 1.051 480 I HN 0.338 nan 8.210 nan 0.000 0.409 481 E N 0.702 120.621 120.200 -0.469 0.000 2.150 481 E HA -0.205 4.145 4.350 0.000 0.000 0.193 481 E C 1.515 178.042 176.600 -0.122 0.000 0.985 481 E CA 1.086 57.268 56.400 -0.363 0.000 0.814 481 E CB -0.051 29.694 29.700 0.075 0.000 0.752 481 E HN 0.488 nan 8.360 nan 0.000 0.466 482 D N -0.018 120.345 120.400 -0.061 0.000 2.277 482 D HA -0.072 4.568 4.640 0.000 0.000 0.208 482 D C 1.793 178.123 176.300 0.051 0.000 0.962 482 D CA 0.500 54.518 54.000 0.030 0.000 0.865 482 D CB -0.219 40.602 40.800 0.035 0.000 0.939 482 D HN 0.202 nan 8.370 nan 0.000 0.510 483 C N 0.810 120.105 119.300 -0.008 0.000 2.476 483 C HA -0.091 4.369 4.460 0.000 0.000 0.278 483 C C 1.961 177.050 174.990 0.165 0.000 1.274 483 C CA 0.203 59.246 59.018 0.042 0.000 1.713 483 C CB -1.086 26.634 27.740 -0.033 0.000 2.039 483 C HN 0.610 nan 8.230 nan 0.000 0.484 484 W N 1.342 122.681 121.300 0.066 0.000 3.305 484 W HA 0.395 5.055 4.660 0.000 0.000 0.392 484 W C -0.147 176.513 176.519 0.235 0.000 1.121 484 W CA -1.737 55.643 57.345 0.059 0.000 1.909 484 W CB -1.559 27.750 29.460 -0.252 0.000 1.065 484 W HN 0.095 nan 8.180 nan 0.000 0.714 485 D N 2.006 122.713 120.400 0.512 0.000 2.533 485 D HA -0.125 4.515 4.640 0.000 0.000 0.236 485 D C 1.516 177.996 176.300 0.300 0.000 1.137 485 D CA 0.610 54.834 54.000 0.374 0.000 0.867 485 D CB 1.236 42.176 40.800 0.233 0.000 1.170 485 D HN 0.073 nan 8.370 nan 0.000 0.474 486 Q N 1.817 121.748 119.800 0.219 0.000 2.118 486 Q HA -0.208 4.132 4.340 0.000 0.000 0.211 486 Q C 0.298 176.353 176.000 0.091 0.000 0.998 486 Q CA 1.262 57.138 55.803 0.120 0.000 0.872 486 Q CB -0.215 28.569 28.738 0.077 0.000 0.925 486 Q HN 0.561 nan 8.270 nan 0.000 0.414 487 D N -0.338 120.121 120.400 0.099 0.000 2.374 487 D HA 0.218 4.858 4.640 0.000 0.000 0.240 487 D C 0.698 177.050 176.300 0.087 0.000 1.229 487 D CA 0.410 54.455 54.000 0.075 0.000 0.895 487 D CB 0.838 41.678 40.800 0.068 0.000 1.046 487 D HN 0.120 nan 8.370 nan 0.000 0.498 488 A N 4.668 127.530 122.820 0.071 0.000 1.927 488 A HA -0.247 4.073 4.320 0.000 0.000 0.220 488 A C 1.797 179.425 177.584 0.074 0.000 1.185 488 A CA 1.503 53.586 52.037 0.077 0.000 0.639 488 A CB -0.396 18.633 19.000 0.048 0.000 0.820 488 A HN 0.731 nan 8.150 nan 0.000 0.451 489 E N -0.545 119.690 120.200 0.057 0.000 2.338 489 E HA -0.000 4.350 4.350 0.000 0.000 0.197 489 E C 1.858 178.492 176.600 0.057 0.000 1.007 489 E CA 0.701 57.130 56.400 0.049 0.000 0.849 489 E CB -0.202 29.520 29.700 0.037 0.000 0.774 489 E HN 0.652 nan 8.360 nan 0.000 0.506 490 A N 1.285 124.147 122.820 0.069 0.000 2.238 490 A HA 0.053 4.374 4.320 0.000 0.000 0.210 490 A C 0.905 178.540 177.584 0.085 0.000 1.179 490 A CA -0.210 51.870 52.037 0.073 0.000 0.827 490 A CB 0.039 19.085 19.000 0.075 0.000 0.856 490 A HN -0.005 nan 8.150 nan 0.000 0.488 491 R N 0.111 120.671 120.500 0.100 0.000 2.623 491 R HA 0.267 4.608 4.340 0.000 0.000 0.271 491 R C -0.385 175.970 176.300 0.092 0.000 1.043 491 R CA -0.239 55.929 56.100 0.112 0.000 1.083 491 R CB 0.292 30.677 30.300 0.141 0.000 0.974 491 R HN 0.357 nan 8.270 nan 0.000 0.436 492 L N 2.350 123.625 121.223 0.087 0.000 2.543 492 L HA -0.044 4.296 4.340 0.000 0.000 0.285 492 L C 1.295 178.218 176.870 0.089 0.000 1.236 492 L CA 0.311 55.199 54.840 0.080 0.000 0.871 492 L CB 0.057 42.165 42.059 0.082 0.000 1.121 492 L HN 0.792 nan 8.230 nan 0.000 0.501 493 T N -0.299 114.305 114.554 0.083 0.000 2.766 493 T HA 0.296 4.646 4.350 0.000 0.000 0.295 493 T C 1.082 175.839 174.700 0.094 0.000 1.024 493 T CA -0.202 61.956 62.100 0.097 0.000 1.018 493 T CB 1.407 70.323 68.868 0.080 0.000 1.002 493 T HN 0.653 nan 8.240 nan 0.000 0.532 494 A N 0.383 123.266 122.820 0.106 0.000 1.929 494 A HA 0.093 4.413 4.320 0.000 0.000 0.216 494 A C 1.600 179.209 177.584 0.042 0.000 1.176 494 A CA 0.880 52.944 52.037 0.046 0.000 0.628 494 A CB -0.808 18.171 19.000 -0.035 0.000 0.816 494 A HN 0.845 nan 8.150 nan 0.000 0.444 498 E N 0.344 120.593 120.200 0.081 0.000 2.077 498 E HA -0.253 4.097 4.350 0.000 0.000 0.193 498 E C 1.718 178.400 176.600 0.136 0.000 0.989 498 E CA 1.672 58.110 56.400 0.063 0.000 0.800 498 E CB 0.004 29.701 29.700 -0.006 0.000 0.746 498 E HN 0.513 nan 8.360 nan 0.000 0.452 499 E N 0.714 120.974 120.200 0.100 0.000 2.072 499 E HA -0.168 4.183 4.350 0.000 0.000 0.191 499 E C 2.089 178.729 176.600 0.066 0.000 0.985 499 E CA 1.187 57.639 56.400 0.088 0.000 0.801 499 E CB -0.012 29.726 29.700 0.064 0.000 0.750 499 E HN 0.111 nan 8.360 nan 0.000 0.452 500 R N -0.259 120.271 120.500 0.051 0.000 2.096 500 R HA -0.144 4.196 4.340 0.000 0.000 0.240 500 R C 2.206 178.502 176.300 -0.006 0.000 1.139 500 R CA 1.602 57.711 56.100 0.016 0.000 0.952 500 R CB -0.606 29.697 30.300 0.005 0.000 0.854 500 R HN 0.362 nan 8.270 nan 0.000 0.436 501 M N -0.032 119.579 119.600 0.018 0.000 2.156 501 M HA 0.005 4.485 4.480 0.000 0.000 0.264 501 M C 2.417 178.731 176.300 0.023 0.000 1.067 501 M CA 1.304 56.601 55.300 -0.005 0.000 1.131 501 M CB -1.139 31.479 32.600 0.030 0.000 1.368 501 M HN 0.116 nan 8.290 nan 0.000 0.416 502 A N 0.503 123.389 122.820 0.111 0.000 1.892 502 A HA -0.222 4.098 4.320 0.000 0.000 0.218 502 A C 2.065 179.607 177.584 -0.070 0.000 1.188 502 A CA 2.095 54.080 52.037 -0.087 0.000 0.631 502 A CB -0.858 18.142 19.000 0.001 0.000 0.822 502 A HN 0.599 nan 8.150 nan 0.000 0.447 503 E N -0.503 119.690 120.200 -0.011 0.000 2.153 503 E HA -0.117 4.233 4.350 0.000 0.000 0.194 503 E C 1.952 178.570 176.600 0.030 0.000 0.988 503 E CA 1.034 57.438 56.400 0.007 0.000 0.811 503 E CB -0.248 29.462 29.700 0.016 0.000 0.746 503 E HN 0.648 nan 8.360 nan 0.000 0.466 504 L N 0.241 121.476 121.223 0.020 0.000 2.109 504 L HA -0.094 4.246 4.340 0.000 0.000 0.207 504 L C 2.603 179.552 176.870 0.131 0.000 1.086 504 L CA 0.640 55.547 54.840 0.112 0.000 0.760 504 L CB -0.202 41.859 42.059 0.003 0.000 0.910 504 L HN 0.203 nan 8.230 nan 0.000 0.437 505 M N -0.723 118.834 119.600 -0.071 0.000 2.149 505 M HA -0.263 4.217 4.480 0.000 0.000 0.261 505 M C 2.080 178.371 176.300 -0.016 0.000 1.064 505 M CA 1.934 57.151 55.300 -0.137 0.000 1.102 505 M CB 0.059 32.528 32.600 -0.218 0.000 1.369 505 M HN 0.218 nan 8.290 nan 0.000 0.408 506 M N -0.743 118.857 119.600 0.000 0.000 2.509 506 M HA 0.138 4.618 4.480 0.000 0.000 0.250 506 M C 0.272 176.606 176.300 0.055 0.000 1.132 506 M CA -0.325 54.972 55.300 -0.004 0.000 1.080 506 M CB 0.160 32.748 32.600 -0.020 0.000 1.408 506 M HN 0.167 nan 8.290 nan 0.000 0.484 507 I N 1.031 121.678 120.570 0.128 0.000 3.015 507 I HA -0.225 3.945 4.170 0.000 0.000 0.309 507 I C -0.609 175.582 176.117 0.123 0.000 1.229 507 I CA 1.133 62.510 61.300 0.129 0.000 1.430 507 I CB 0.167 38.233 38.000 0.111 0.000 1.347 507 I HN 0.219 nan 8.210 nan 0.000 0.544 508 W N 9.382 130.672 121.300 -0.017 0.000 2.308 508 W HA 0.410 5.070 4.660 0.000 0.000 0.311 508 W C -0.084 176.396 176.519 -0.065 0.000 1.088 508 W CA -0.369 56.957 57.345 -0.031 0.000 1.309 508 W CB 0.263 29.709 29.460 -0.023 0.000 1.229 508 W HN 0.587 nan 8.180 nan 0.000 0.427 509 E N 1.382 121.840 120.200 0.431 0.000 8.643 509 E HA -0.245 4.105 4.350 0.000 0.000 0.478 509 E C -0.798 175.787 176.600 -0.024 0.000 1.175 509 E CA 0.044 56.564 56.400 0.200 0.000 2.097 509 E CB -0.076 29.714 29.700 0.150 0.000 1.001 509 E HN 0.522 nan 8.360 nan 0.000 0.262 510 R N 0.000 120.450 120.500 -0.083 0.000 2.786 510 R HA 0.000 4.340 4.340 0.000 0.000 0.208 510 R CA 0.000 55.994 56.100 -0.177 0.000 0.921 510 R CB 0.000 30.157 30.300 -0.238 0.000 0.687 510 R HN 0.000 nan 8.270 nan 0.000 0.535