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 3kmm_1_A DATA FIRST_RESID 231 DATA SEQUENCE KPWWEDEWEV PRETLKLVER LGAGQFGEVW MGYYNGHTKV AVKSLKQGSM DATA SEQUENCE SPDAFLAEAN LMKQLQHQRL VRLYAVVTQE PIYIITEYME NGSLVDFLKT DATA SEQUENCE PSGIKLTINK LLDMAAQIAE GMAFIEERNY IHRDLRAANI LVSDTLSCKI DATA SEQUENCE ADFGLARLIE DNEXTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFFTA T 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 231 K HA 0.000 nan 4.320 nan 0.000 0.191 231 K C 0.000 176.457 176.600 -0.239 0.000 0.988 231 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 231 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 232 P HA 0.080 nan 4.420 nan 0.000 0.269 232 P C 0.917 177.708 177.300 -0.847 0.000 1.209 232 P CA -0.470 62.038 63.100 -0.986 0.000 0.776 232 P CB 0.221 30.656 31.700 -2.109 0.000 0.876 233 W N 2.423 123.390 121.300 -0.556 0.000 2.335 233 W HA -0.190 4.471 4.660 0.000 0.000 0.311 233 W C 1.258 177.710 176.519 -0.113 0.000 1.213 233 W CA 1.179 58.406 57.345 -0.197 0.000 1.274 233 W CB -1.802 27.645 29.460 -0.021 0.000 1.148 233 W HN 0.553 nan 8.180 nan 0.000 0.498 234 W N 1.879 122.513 121.300 -1.110 0.000 2.538 234 W HA 0.073 4.733 4.660 0.000 0.000 0.254 234 W C 1.550 177.837 176.519 -0.386 0.000 1.249 234 W CA 1.380 58.125 57.345 -1.000 0.000 1.253 234 W CB -1.216 27.421 29.460 -1.371 0.000 1.130 234 W HN 0.083 nan 8.180 nan 0.000 0.618 235 E N -0.009 119.833 120.200 -0.596 0.000 2.562 235 E HA -0.022 4.328 4.350 0.000 0.000 0.214 235 E C -0.224 176.269 176.600 -0.179 0.000 0.979 235 E CA -0.216 56.001 56.400 -0.305 0.000 1.002 235 E CB 0.064 29.512 29.700 -0.420 0.000 1.048 235 E HN -0.037 nan 8.360 nan 0.000 0.488 236 D N 0.866 121.187 120.400 -0.133 0.000 2.255 236 D HA -0.023 4.617 4.640 0.000 0.000 0.249 236 D C 0.806 177.109 176.300 0.004 0.000 1.078 236 D CA 0.001 54.004 54.000 0.005 0.000 0.896 236 D CB 1.330 42.198 40.800 0.113 0.000 1.194 236 D HN 0.173 nan 8.370 nan 0.000 0.429 237 E N 2.203 122.346 120.200 -0.095 0.000 2.385 237 E HA -0.037 4.313 4.350 0.000 0.000 0.194 237 E C 1.056 177.462 176.600 -0.323 0.000 1.013 237 E CA 0.254 56.479 56.400 -0.292 0.000 0.866 237 E CB 0.023 29.387 29.700 -0.560 0.000 0.832 237 E HN 0.542 nan 8.360 nan 0.000 0.500 238 W N 1.762 123.076 121.300 0.023 0.000 2.942 238 W HA 0.204 4.864 4.660 0.000 0.000 0.263 238 W C 0.500 177.058 176.519 0.064 0.000 1.296 238 W CA -0.219 57.144 57.345 0.030 0.000 1.504 238 W CB 0.168 29.641 29.460 0.022 0.000 1.096 238 W HN 0.113 nan 8.180 nan 0.000 0.639 239 E N 1.883 122.248 120.200 0.276 0.000 2.376 239 E HA 0.195 4.545 4.350 0.000 0.000 0.266 239 E C -0.328 176.404 176.600 0.221 0.000 1.009 239 E CA 0.210 56.764 56.400 0.256 0.000 0.902 239 E CB 0.846 30.736 29.700 0.317 0.000 0.972 239 E HN -0.094 nan 8.360 nan 0.000 0.439 240 V N 1.836 121.878 119.914 0.214 0.000 2.962 240 V HA 0.724 4.844 4.120 0.000 0.000 0.313 240 V C -2.570 173.643 176.094 0.198 0.000 1.099 240 V CA -2.730 59.704 62.300 0.223 0.000 0.971 240 V CB 1.669 33.654 31.823 0.270 0.000 1.028 240 V HN 0.606 nan 8.190 nan 0.000 0.430 241 P HA 0.306 nan 4.420 nan 0.000 0.271 241 P C 0.447 177.832 177.300 0.142 0.000 1.226 241 P CA -0.150 63.029 63.100 0.130 0.000 0.765 241 P CB 0.568 32.334 31.700 0.111 0.000 0.835 242 R N 3.958 124.522 120.500 0.107 0.000 2.293 242 R HA -0.147 4.193 4.340 0.000 0.000 0.219 242 R C 1.391 177.764 176.300 0.122 0.000 1.091 242 R CA 1.231 57.418 56.100 0.145 0.000 1.004 242 R CB 0.059 30.404 30.300 0.074 0.000 0.865 242 R HN 0.520 nan 8.270 nan 0.000 0.469 243 E N -0.234 120.012 120.200 0.076 0.000 2.442 243 E HA -0.077 4.273 4.350 0.000 0.000 0.195 243 E C 1.110 177.725 176.600 0.024 0.000 1.030 243 E CA 1.206 57.631 56.400 0.042 0.000 0.869 243 E CB -0.031 29.681 29.700 0.020 0.000 0.857 243 E HN 0.364 nan 8.360 nan 0.000 0.505 244 T N -0.583 113.998 114.554 0.046 0.000 3.072 244 T HA 0.114 4.464 4.350 0.000 0.000 0.266 244 T C 1.071 175.773 174.700 0.003 0.000 1.127 244 T CA 0.182 62.254 62.100 -0.047 0.000 1.107 244 T CB -0.181 68.669 68.868 -0.030 0.000 0.910 244 T HN 0.015 nan 8.240 nan 0.000 0.513 245 L N 0.581 121.866 121.223 0.103 0.000 2.334 245 L HA 0.719 5.059 4.340 0.000 0.000 0.272 245 L C -0.269 176.633 176.870 0.054 0.000 1.020 245 L CA -1.227 53.685 54.840 0.120 0.000 0.812 245 L CB 1.816 43.952 42.059 0.130 0.000 1.264 245 L HN -0.071 nan 8.230 nan 0.000 0.439 246 K N 3.055 123.487 120.400 0.053 0.000 2.716 246 K HA 0.421 4.741 4.320 0.000 0.000 0.249 246 K C -1.499 175.118 176.600 0.029 0.000 1.004 246 K CA -0.185 56.126 56.287 0.040 0.000 0.968 246 K CB 0.738 33.286 32.500 0.081 0.000 1.214 246 K HN 0.411 nan 8.250 nan 0.000 0.476 247 L N 5.194 126.373 121.223 -0.074 0.000 2.313 247 L HA 0.283 4.623 4.340 0.000 0.000 0.282 247 L C 0.567 177.480 176.870 0.071 0.000 1.092 247 L CA -0.494 54.286 54.840 -0.101 0.000 0.831 247 L CB 1.169 42.925 42.059 -0.505 0.000 1.159 247 L HN 0.469 nan 8.230 nan 0.000 0.442 248 V N 1.727 121.802 119.914 0.269 0.000 3.151 248 V HA 0.151 4.271 4.120 0.000 0.000 0.241 248 V C 0.388 176.706 176.094 0.375 0.000 1.173 248 V CA 0.366 62.835 62.300 0.282 0.000 1.154 248 V CB 0.614 32.568 31.823 0.219 0.000 0.898 248 V HN 0.815 nan 8.190 nan 0.000 0.473 249 E N 0.663 121.086 120.200 0.372 0.000 2.291 249 E HA 0.335 4.685 4.350 0.000 0.000 0.276 249 E C -0.727 175.612 176.600 -0.436 0.000 0.896 249 E CA -0.675 55.731 56.400 0.009 0.000 0.774 249 E CB 1.933 31.621 29.700 -0.019 0.000 1.227 249 E HN 0.224 nan 8.360 nan 0.000 0.413 250 R N 4.995 124.832 120.500 -1.105 0.000 2.347 250 R HA 0.192 4.532 4.340 0.000 0.000 0.304 250 R C 0.305 176.256 176.300 -0.581 0.000 1.072 250 R CA 0.035 55.305 56.100 -1.384 0.000 0.980 250 R CB 0.483 29.951 30.300 -1.387 0.000 0.986 250 R HN 0.647 nan 8.270 nan 0.000 0.448 251 L N 3.177 124.152 121.223 -0.414 0.000 2.513 251 L HA 0.375 4.715 4.340 0.000 0.000 0.222 251 L C 0.926 177.704 176.870 -0.152 0.000 1.096 251 L CA 0.301 55.030 54.840 -0.186 0.000 0.857 251 L CB 0.590 42.606 42.059 -0.072 0.000 1.026 251 L HN 0.879 nan 8.230 nan 0.000 0.469 252 G N -0.257 108.427 108.800 -0.193 0.000 2.404 252 G HA2 0.584 4.544 3.960 0.000 0.000 0.298 252 G HA3 0.584 4.544 3.960 0.000 0.000 0.298 252 G C -2.087 172.764 174.900 -0.081 0.000 1.577 252 G CA 0.018 45.052 45.100 -0.110 0.000 0.847 252 G HN 0.020 nan 8.290 nan 0.000 0.598 253 A N -0.360 122.434 122.820 -0.043 0.000 2.414 253 A HA 1.036 5.356 4.320 0.000 0.000 0.306 253 A C 0.289 177.878 177.584 0.007 0.000 1.054 253 A CA 0.091 52.130 52.037 0.002 0.000 0.724 253 A CB 1.965 20.965 19.000 0.001 0.000 1.267 253 A HN 2.182 nan 8.150 nan 0.000 0.418 254 G N -0.841 107.974 108.800 0.025 0.000 2.798 254 G HA2 0.449 4.409 3.960 0.000 0.000 0.286 254 G HA3 0.449 4.409 3.960 0.000 0.000 0.286 254 G C 0.319 175.169 174.900 -0.084 0.000 1.389 254 G CA 0.014 45.110 45.100 -0.007 0.000 0.894 254 G HN 0.763 nan 8.290 nan 0.000 0.488 255 Q N -1.304 118.351 119.800 -0.241 0.000 2.197 255 Q HA -0.087 4.253 4.340 0.000 0.000 0.207 255 Q C 1.155 176.839 176.000 -0.526 0.000 0.984 255 Q CA 1.926 57.426 55.803 -0.505 0.000 0.869 255 Q CB -0.155 28.043 28.738 -0.900 0.000 0.906 255 Q HN 0.482 nan 8.270 nan 0.000 0.426 256 F N -1.495 118.475 119.950 0.034 0.000 2.678 256 F HA 0.429 4.956 4.527 0.000 0.000 0.305 256 F C 0.904 176.724 175.800 0.033 0.000 1.090 256 F CA 0.439 58.460 58.000 0.034 0.000 1.272 256 F CB 1.322 40.361 39.000 0.064 0.000 1.060 256 F HN 0.124 nan 8.300 nan 0.000 0.576 257 G N -0.126 108.776 108.800 0.171 0.000 2.352 257 G HA2 0.249 4.210 3.960 0.000 0.000 0.283 257 G HA3 0.249 4.210 3.960 0.000 0.000 0.283 257 G C -1.525 173.479 174.900 0.173 0.000 1.308 257 G CA -1.022 44.173 45.100 0.157 0.000 0.892 257 G HN 0.002 nan 8.290 nan 0.000 0.504 258 E N -1.537 118.799 120.200 0.227 0.000 2.359 258 E HA 0.654 5.005 4.350 0.000 0.000 0.266 258 E C -1.177 175.586 176.600 0.272 0.000 0.920 258 E CA -1.015 55.527 56.400 0.237 0.000 0.788 258 E CB 3.040 32.963 29.700 0.371 0.000 1.279 258 E HN 0.360 nan 8.360 nan 0.000 0.438 259 V N 1.425 121.430 119.914 0.151 0.000 2.448 259 V HA 0.378 4.498 4.120 0.000 0.000 0.295 259 V C -1.271 174.845 176.094 0.037 0.000 1.025 259 V CA -0.753 61.634 62.300 0.145 0.000 0.859 259 V CB 0.661 32.524 31.823 0.068 0.000 0.988 259 V HN 0.583 nan 8.190 nan 0.000 0.431 260 W N 3.887 125.171 121.300 -0.026 0.000 2.781 260 W HA 0.666 5.326 4.660 0.000 0.000 0.345 260 W C 0.028 176.493 176.519 -0.089 0.000 1.085 260 W CA -0.790 56.523 57.345 -0.054 0.000 1.198 260 W CB 1.787 31.196 29.460 -0.084 0.000 1.423 260 W HN 0.311 nan 8.180 nan 0.000 0.532 261 M N 2.954 122.599 119.600 0.076 0.000 2.188 261 M HA 0.624 5.104 4.480 0.000 0.000 0.357 261 M C -0.136 176.090 176.300 -0.123 0.000 1.204 261 M CA 0.461 55.661 55.300 -0.167 0.000 1.095 261 M CB 0.355 32.748 32.600 -0.346 0.000 1.604 261 M HN 0.675 nan 8.290 nan 0.000 0.464 262 G N 3.708 112.342 108.800 -0.277 0.000 2.782 262 G HA2 0.612 4.572 3.960 0.000 0.000 0.304 262 G HA3 0.612 4.572 3.960 0.000 0.000 0.304 262 G C -2.369 172.270 174.900 -0.435 0.000 1.315 262 G CA -0.394 44.582 45.100 -0.206 0.000 0.791 262 G HN 0.613 nan 8.290 nan 0.000 0.519 263 Y N -0.655 119.645 120.300 -0.000 0.000 2.373 263 Y HA 0.507 5.057 4.550 0.000 0.000 0.336 263 Y C -1.062 174.892 175.900 0.091 0.000 0.979 263 Y CA -0.670 57.449 58.100 0.030 0.000 1.080 263 Y CB 2.354 40.800 38.460 -0.023 0.000 1.190 263 Y HN 0.599 nan 8.280 nan 0.000 0.446 264 Y N 4.193 124.590 120.300 0.161 0.000 2.326 264 Y HA 0.316 4.866 4.550 0.000 0.000 0.337 264 Y C 0.275 176.251 175.900 0.126 0.000 1.023 264 Y CA -1.131 57.049 58.100 0.133 0.000 1.143 264 Y CB 0.643 39.191 38.460 0.147 0.000 1.183 264 Y HN 0.756 nan 8.280 nan 0.000 0.485 265 N N 4.374 122.709 118.700 -0.609 0.000 2.707 265 N HA -0.234 4.506 4.740 0.000 0.000 0.253 265 N C 0.916 176.317 175.510 -0.182 0.000 0.998 265 N CA 1.571 54.354 53.050 -0.446 0.000 0.751 265 N CB -1.174 36.973 38.487 -0.567 0.000 0.920 265 N HN 1.258 nan 8.380 nan 0.000 0.539 266 G N -0.524 108.177 108.800 -0.165 0.000 3.329 266 G HA2 -0.409 3.551 3.960 0.000 0.000 0.220 266 G HA3 -0.409 3.551 3.960 0.000 0.000 0.220 266 G C 0.611 175.310 174.900 -0.335 0.000 1.358 266 G CA 0.521 45.416 45.100 -0.341 0.000 0.856 266 G HN 0.578 nan 8.290 nan 0.000 0.551 267 H N 1.018 120.140 119.070 0.085 0.000 2.750 267 H HA 0.237 4.793 4.556 0.000 0.000 0.263 267 H C 0.460 175.959 175.328 0.286 0.000 0.964 267 H CA 1.228 57.354 56.048 0.130 0.000 1.205 267 H CB 0.569 30.373 29.762 0.070 0.000 1.454 267 H HN 0.395 nan 8.280 nan 0.000 0.503 268 T N 2.582 117.384 114.554 0.414 0.000 2.749 268 T HA 0.227 4.578 4.350 0.000 0.000 0.287 268 T C 0.376 175.221 174.700 0.240 0.000 0.970 268 T CA -0.603 61.706 62.100 0.348 0.000 0.980 268 T CB 1.818 70.902 68.868 0.360 0.000 0.924 268 T HN 0.058 nan 8.240 nan 0.000 0.456 269 K N 2.601 123.047 120.400 0.077 0.000 2.322 269 K HA 0.501 4.821 4.320 0.000 0.000 0.283 269 K C 0.091 176.633 176.600 -0.097 0.000 1.042 269 K CA -0.495 55.630 56.287 -0.270 0.000 0.958 269 K CB 0.696 33.026 32.500 -0.283 0.000 0.984 269 K HN 0.500 nan 8.250 nan 0.000 0.473 270 V N -1.319 118.464 119.914 -0.219 0.000 3.160 270 V HA 0.833 4.953 4.120 0.000 0.000 0.310 270 V C -0.950 175.063 176.094 -0.135 0.000 1.181 270 V CA -1.297 60.937 62.300 -0.109 0.000 1.047 270 V CB 1.790 33.603 31.823 -0.016 0.000 1.068 270 V HN 0.753 nan 8.190 nan 0.000 0.441 271 A N 1.231 124.025 122.820 -0.043 0.000 2.312 271 A HA 0.898 5.218 4.320 0.000 0.000 0.326 271 A C -0.613 176.962 177.584 -0.016 0.000 1.172 271 A CA -0.677 51.373 52.037 0.023 0.000 0.821 271 A CB 1.413 20.463 19.000 0.084 0.000 1.166 271 A HN 1.457 nan 8.150 nan 0.000 0.493 272 V N 2.289 122.214 119.914 0.018 0.000 2.588 272 V HA 0.481 4.601 4.120 0.000 0.000 0.304 272 V C -0.109 176.035 176.094 0.083 0.000 1.042 272 V CA -0.707 61.581 62.300 -0.020 0.000 0.877 272 V CB 1.756 33.465 31.823 -0.191 0.000 0.996 272 V HN 0.899 nan 8.190 nan 0.000 0.425 273 K N 3.205 123.686 120.400 0.136 0.000 2.394 273 K HA 0.599 4.920 4.320 0.000 0.000 0.260 273 K C -0.285 176.588 176.600 0.455 0.000 0.967 273 K CA -0.202 56.245 56.287 0.267 0.000 0.855 273 K CB 1.526 34.158 32.500 0.221 0.000 1.101 273 K HN 0.864 nan 8.250 nan 0.000 0.433 274 S N 4.038 119.972 115.700 0.390 0.000 2.475 274 S HA 0.376 4.846 4.470 0.000 0.000 0.298 274 S C -0.488 174.141 174.600 0.047 0.000 1.119 274 S CA -1.047 57.367 58.200 0.356 0.000 1.085 274 S CB 1.309 64.753 63.200 0.407 0.000 1.028 274 S HN 0.533 nan 8.310 nan 0.000 0.489 275 L N 2.542 123.510 121.223 -0.425 0.000 2.331 275 L HA 0.427 4.767 4.340 0.000 0.000 0.278 275 L C 0.339 177.075 176.870 -0.223 0.000 1.106 275 L CA -0.062 54.404 54.840 -0.622 0.000 0.824 275 L CB 0.522 41.882 42.059 -1.165 0.000 1.142 275 L HN 0.899 nan 8.230 nan 0.000 0.443 276 K N 4.667 125.017 120.400 -0.083 0.000 2.363 276 K HA 0.092 4.413 4.320 0.000 0.000 0.289 276 K C -0.312 176.260 176.600 -0.047 0.000 1.063 276 K CA -0.097 56.173 56.287 -0.027 0.000 0.967 276 K CB 0.207 32.722 32.500 0.025 0.000 0.987 276 K HN 0.677 nan 8.250 nan 0.000 0.473 277 Q N 2.440 122.202 119.800 -0.063 0.000 2.262 277 Q HA -0.007 4.333 4.340 0.000 0.000 0.298 277 Q C 0.988 176.974 176.000 -0.022 0.000 1.083 277 Q CA 1.218 56.986 55.803 -0.058 0.000 0.962 277 Q CB 0.535 29.238 28.738 -0.059 0.000 1.104 277 Q HN 1.048 nan 8.270 nan 0.000 0.376 278 G N 1.346 110.140 108.800 -0.009 0.000 2.345 278 G HA2 -0.393 3.567 3.960 0.000 0.000 0.218 278 G HA3 -0.393 3.567 3.960 0.000 0.000 0.218 278 G C 1.130 176.065 174.900 0.059 0.000 1.058 278 G CA 0.355 45.464 45.100 0.016 0.000 0.632 278 G HN 0.750 nan 8.290 nan 0.000 0.508 279 S N 0.521 116.273 115.700 0.087 0.000 2.402 279 S HA 0.174 4.644 4.470 0.000 0.000 0.233 279 S C 1.162 175.976 174.600 0.355 0.000 1.030 279 S CA 2.215 60.547 58.200 0.220 0.000 1.003 279 S CB -0.416 62.948 63.200 0.273 0.000 0.813 279 S HN 2.024 nan 8.310 nan 0.000 0.477 280 M N -1.802 117.897 119.600 0.165 0.000 3.490 280 M HA 0.454 4.934 4.480 0.000 0.000 0.306 280 M C -0.872 175.435 176.300 0.012 0.000 1.248 280 M CA -0.737 54.600 55.300 0.063 0.000 0.875 280 M CB 1.189 33.733 32.600 -0.093 0.000 1.761 280 M HN -0.117 nan 8.290 nan 0.000 0.529 281 S N 0.588 116.286 115.700 -0.003 0.000 2.548 281 S HA 0.449 4.919 4.470 0.000 0.000 0.277 281 S C -2.020 172.600 174.600 0.034 0.000 1.315 281 S CA -1.133 57.072 58.200 0.008 0.000 1.050 281 S CB 0.692 63.895 63.200 0.004 0.000 0.918 281 S HN 0.547 nan 8.310 nan 0.000 0.497 282 P HA -0.056 nan 4.420 nan 0.000 0.218 282 P C 0.789 178.153 177.300 0.107 0.000 1.149 282 P CA 0.929 64.065 63.100 0.061 0.000 0.817 282 P CB 0.100 31.810 31.700 0.017 0.000 0.785 283 D N -0.520 119.916 120.400 0.059 0.000 2.117 283 D HA -0.118 4.523 4.640 0.000 0.000 0.198 283 D C 1.948 178.270 176.300 0.037 0.000 0.982 283 D CA 1.303 55.328 54.000 0.042 0.000 0.828 283 D CB -0.502 40.310 40.800 0.021 0.000 0.967 283 D HN -0.041 nan 8.370 nan 0.000 0.464 284 A N -0.337 122.503 122.820 0.034 0.000 1.873 284 A HA -0.090 4.230 4.320 0.000 0.000 0.215 284 A C 2.143 179.745 177.584 0.029 0.000 1.186 284 A CA 1.145 53.185 52.037 0.005 0.000 0.616 284 A CB -1.237 17.746 19.000 -0.028 0.000 0.823 284 A HN 0.418 nan 8.150 nan 0.000 0.442 285 F N 0.566 120.470 119.950 -0.076 0.000 2.065 285 F HA -0.177 4.351 4.527 0.000 0.000 0.298 285 F C 1.875 177.650 175.800 -0.042 0.000 1.112 285 F CA 1.966 59.930 58.000 -0.060 0.000 1.212 285 F CB -0.258 38.723 39.000 -0.032 0.000 0.975 285 F HN 0.132 nan 8.300 nan 0.000 0.476 286 L N -0.468 120.789 121.223 0.056 0.000 2.313 286 L HA -0.048 4.292 4.340 0.000 0.000 0.214 286 L C 2.640 179.443 176.870 -0.111 0.000 1.119 286 L CA 0.668 55.477 54.840 -0.051 0.000 0.809 286 L CB -0.917 41.177 42.059 0.058 0.000 0.933 286 L HN 0.249 nan 8.230 nan 0.000 0.449 287 A N -0.051 122.720 122.820 -0.083 0.000 1.986 287 A HA -0.278 4.042 4.320 0.000 0.000 0.220 287 A C 2.277 179.789 177.584 -0.120 0.000 1.171 287 A CA 1.954 53.940 52.037 -0.084 0.000 0.640 287 A CB -0.409 18.555 19.000 -0.060 0.000 0.811 287 A HN 0.483 nan 8.150 nan 0.000 0.451 288 E N -0.289 119.814 120.200 -0.161 0.000 2.047 288 E HA -0.111 4.239 4.350 0.000 0.000 0.191 288 E C 2.244 178.731 176.600 -0.189 0.000 0.987 288 E CA 0.948 57.253 56.400 -0.158 0.000 0.799 288 E CB -0.230 29.353 29.700 -0.195 0.000 0.752 288 E HN 0.546 nan 8.360 nan 0.000 0.449 289 A N 1.474 124.152 122.820 -0.238 0.000 1.902 289 A HA -0.203 4.118 4.320 0.000 0.000 0.217 289 A C 1.944 179.344 177.584 -0.308 0.000 1.181 289 A CA 1.488 53.371 52.037 -0.257 0.000 0.623 289 A CB -0.616 18.244 19.000 -0.232 0.000 0.818 289 A HN 0.257 nan 8.150 nan 0.000 0.443 290 N N -0.121 118.431 118.700 -0.248 0.000 2.104 290 N HA -0.152 4.588 4.740 0.000 0.000 0.190 290 N C 1.613 176.974 175.510 -0.248 0.000 1.024 290 N CA 1.498 54.399 53.050 -0.248 0.000 0.853 290 N CB -0.513 37.886 38.487 -0.147 0.000 1.008 290 N HN 0.391 nan 8.380 nan 0.000 0.424 291 L N 1.347 122.448 121.223 -0.203 0.000 2.042 291 L HA -0.008 4.333 4.340 0.000 0.000 0.210 291 L C 1.942 178.612 176.870 -0.334 0.000 1.076 291 L CA 1.507 56.225 54.840 -0.203 0.000 0.749 291 L CB -0.720 41.245 42.059 -0.156 0.000 0.893 291 L HN 0.160 nan 8.230 nan 0.000 0.432 292 M N -1.285 118.093 119.600 -0.371 0.000 2.619 292 M HA -0.118 4.362 4.480 0.000 0.000 0.251 292 M C 1.800 177.869 176.300 -0.385 0.000 1.106 292 M CA 0.824 55.872 55.300 -0.420 0.000 1.086 292 M CB -0.177 32.222 32.600 -0.335 0.000 1.465 292 M HN 0.184 nan 8.290 nan 0.000 0.506 293 K N -0.058 120.059 120.400 -0.472 0.000 2.217 293 K HA -0.092 4.229 4.320 0.000 0.000 0.202 293 K C 2.017 178.493 176.600 -0.207 0.000 1.051 293 K CA 0.769 56.715 56.287 -0.569 0.000 0.952 293 K CB 0.125 32.085 32.500 -0.900 0.000 0.736 293 K HN 0.340 nan 8.250 nan 0.000 0.453 294 Q N 0.442 120.131 119.800 -0.185 0.000 2.107 294 Q HA 0.082 4.423 4.340 0.000 0.000 0.195 294 Q C 0.820 176.774 176.000 -0.077 0.000 0.964 294 Q CA 0.680 56.437 55.803 -0.078 0.000 0.833 294 Q CB 0.028 28.738 28.738 -0.047 0.000 0.910 294 Q HN 0.249 nan 8.270 nan 0.000 0.465 295 L N 2.811 123.895 121.223 -0.231 0.000 2.363 295 L HA 0.135 4.475 4.340 0.000 0.000 0.286 295 L C -0.199 176.626 176.870 -0.075 0.000 1.106 295 L CA 0.072 54.817 54.840 -0.159 0.000 0.859 295 L CB 0.307 42.069 42.059 -0.496 0.000 1.223 295 L HN 0.051 nan 8.230 nan 0.000 0.446 296 Q N 3.274 123.112 119.800 0.062 0.000 2.353 296 Q HA 0.565 4.905 4.340 0.000 0.000 0.268 296 Q C -1.063 174.840 176.000 -0.162 0.000 1.045 296 Q CA -0.772 55.014 55.803 -0.029 0.000 0.811 296 Q CB 3.019 31.765 28.738 0.012 0.000 1.305 296 Q HN 0.456 nan 8.270 nan 0.000 0.447 297 H N 0.926 119.803 119.070 -0.323 0.000 3.081 297 H HA 0.025 4.581 4.556 0.000 0.000 0.322 297 H C -0.169 175.012 175.328 -0.244 0.000 1.266 297 H CA -0.265 55.499 56.048 -0.475 0.000 1.279 297 H CB 1.576 30.798 29.762 -0.900 0.000 1.954 297 H HN 0.645 nan 8.280 nan 0.000 0.530 298 Q N 1.537 121.018 119.800 -0.533 0.000 2.234 298 Q HA -0.079 4.261 4.340 0.000 0.000 0.206 298 Q C 1.351 177.311 176.000 -0.066 0.000 0.980 298 Q CA 1.215 56.862 55.803 -0.260 0.000 0.869 298 Q CB 0.163 28.716 28.738 -0.309 0.000 0.912 298 Q HN 0.456 nan 8.270 nan 0.000 0.436 299 R N -0.325 120.252 120.500 0.130 0.000 2.300 299 R HA 0.233 4.573 4.340 0.000 0.000 0.199 299 R C 0.532 176.894 176.300 0.104 0.000 0.920 299 R CA 0.086 56.266 56.100 0.134 0.000 1.046 299 R CB 0.373 30.778 30.300 0.176 0.000 0.984 299 R HN 0.188 nan 8.270 nan 0.000 0.493 300 L N 1.111 122.404 121.223 0.116 0.000 2.331 300 L HA 0.372 4.713 4.340 0.000 0.000 0.275 300 L C 0.255 177.191 176.870 0.110 0.000 1.022 300 L CA -1.100 53.834 54.840 0.157 0.000 0.812 300 L CB 2.012 44.158 42.059 0.145 0.000 1.257 300 L HN -0.306 nan 8.230 nan 0.000 0.435 301 V N 1.940 121.952 119.914 0.163 0.000 2.673 301 V HA 0.032 4.152 4.120 0.000 0.000 0.303 301 V C 0.441 176.570 176.094 0.059 0.000 1.046 301 V CA -0.061 62.290 62.300 0.085 0.000 1.126 301 V CB 0.760 32.633 31.823 0.082 0.000 0.934 301 V HN 0.644 nan 8.190 nan 0.000 0.487 302 R N 3.994 124.512 120.500 0.029 0.000 2.297 302 R HA 0.459 4.799 4.340 0.000 0.000 0.308 302 R C -0.816 175.535 176.300 0.084 0.000 1.029 302 R CA -0.611 55.536 56.100 0.079 0.000 0.929 302 R CB 0.872 31.283 30.300 0.185 0.000 1.046 302 R HN 0.622 nan 8.270 nan 0.000 0.461 303 L N 5.149 126.425 121.223 0.087 0.000 2.410 303 L HA 0.147 4.487 4.340 0.000 0.000 0.273 303 L C -0.330 176.768 176.870 0.380 0.000 1.152 303 L CA 0.759 55.654 54.840 0.091 0.000 0.855 303 L CB 0.432 42.434 42.059 -0.095 0.000 1.129 303 L HN 0.851 nan 8.230 nan 0.000 0.463 304 Y N 4.174 124.511 120.300 0.063 0.000 2.422 304 Y HA 0.553 5.104 4.550 0.000 0.000 0.291 304 Y C 1.063 177.066 175.900 0.172 0.000 1.144 304 Y CA -0.295 57.847 58.100 0.070 0.000 1.208 304 Y CB 0.494 38.927 38.460 -0.046 0.000 1.195 304 Y HN 0.769 nan 8.280 nan 0.000 0.535 305 A N -0.291 122.721 122.820 0.319 0.000 2.515 305 A HA 0.529 4.849 4.320 0.000 0.000 0.292 305 A C -1.889 175.823 177.584 0.213 0.000 1.065 305 A CA -0.332 51.882 52.037 0.296 0.000 0.641 305 A CB 0.683 19.782 19.000 0.164 0.000 1.306 305 A HN 0.081 nan 8.150 nan 0.000 0.441 306 V N -1.867 118.184 119.914 0.228 0.000 2.789 306 V HA 0.850 4.970 4.120 0.000 0.000 0.311 306 V C -0.841 175.372 176.094 0.199 0.000 1.073 306 V CA -0.807 61.611 62.300 0.196 0.000 0.921 306 V CB 1.473 33.386 31.823 0.150 0.000 1.009 306 V HN 1.095 nan 8.190 nan 0.000 0.426 307 V N 3.793 123.826 119.914 0.198 0.000 2.318 307 V HA 0.362 4.483 4.120 0.000 0.000 0.271 307 V C 1.203 177.311 176.094 0.024 0.000 1.030 307 V CA 0.510 62.868 62.300 0.098 0.000 0.844 307 V CB 1.109 32.969 31.823 0.062 0.000 1.015 307 V HN 1.122 nan 8.190 nan 0.000 0.460 308 T N 1.415 115.970 114.554 0.002 0.000 3.284 308 T HA 0.417 4.767 4.350 0.000 0.000 0.249 308 T C 0.111 174.747 174.700 -0.107 0.000 0.944 308 T CA -0.281 61.813 62.100 -0.010 0.000 0.919 308 T CB -0.313 68.582 68.868 0.045 0.000 1.089 308 T HN 0.643 nan 8.240 nan 0.000 0.576 309 Q N 0.394 120.099 119.800 -0.159 0.000 2.389 309 Q HA 0.415 4.755 4.340 0.000 0.000 0.277 309 Q C -0.998 174.877 176.000 -0.208 0.000 1.082 309 Q CA -0.814 54.874 55.803 -0.193 0.000 0.810 309 Q CB 2.296 30.880 28.738 -0.257 0.000 1.374 309 Q HN 0.417 nan 8.270 nan 0.000 0.422 310 E N 2.154 122.245 120.200 -0.182 0.000 2.313 310 E HA 0.250 4.600 4.350 0.000 0.000 0.276 310 E C -2.158 174.308 176.600 -0.223 0.000 1.031 310 E CA -1.702 54.579 56.400 -0.198 0.000 0.857 310 E CB 0.423 30.037 29.700 -0.142 0.000 1.040 310 E HN 0.289 nan 8.360 nan 0.000 0.408 311 P HA 0.087 nan 4.420 nan 0.000 0.271 311 P C -0.507 176.511 177.300 -0.470 0.000 1.218 311 P CA 0.054 62.954 63.100 -0.333 0.000 0.780 311 P CB 0.513 32.035 31.700 -0.298 0.000 0.901 312 I N 2.652 123.032 120.570 -0.317 0.000 2.428 312 I HA 0.171 4.341 4.170 0.000 0.000 0.289 312 I C -0.219 175.920 176.117 0.036 0.000 1.019 312 I CA -0.316 60.879 61.300 -0.175 0.000 1.351 312 I CB 0.280 38.238 38.000 -0.070 0.000 1.412 312 I HN 0.249 nan 8.210 nan 0.000 0.513 313 Y N 5.700 126.093 120.300 0.155 0.000 2.446 313 Y HA 0.574 5.124 4.550 0.000 0.000 0.345 313 Y C -0.042 175.997 175.900 0.232 0.000 0.984 313 Y CA -1.430 56.789 58.100 0.199 0.000 1.058 313 Y CB 1.590 40.117 38.460 0.112 0.000 1.220 313 Y HN 0.289 nan 8.280 nan 0.000 0.455 314 I N 4.983 125.781 120.570 0.380 0.000 2.389 314 I HA 0.385 4.555 4.170 0.000 0.000 0.288 314 I C -1.030 175.144 176.117 0.096 0.000 0.999 314 I CA -0.670 60.720 61.300 0.151 0.000 1.129 314 I CB 1.225 39.202 38.000 -0.038 0.000 1.288 314 I HN 0.307 nan 8.210 nan 0.000 0.444 315 I N 5.771 126.389 120.570 0.080 0.000 2.354 315 I HA 0.422 4.593 4.170 0.000 0.000 0.292 315 I C 0.521 176.615 176.117 -0.039 0.000 0.989 315 I CA -0.059 61.260 61.300 0.032 0.000 1.188 315 I CB 1.748 39.799 38.000 0.085 0.000 1.342 315 I HN 0.596 nan 8.210 nan 0.000 0.457 316 T N 1.162 115.604 114.554 -0.186 0.000 2.926 316 T HA 0.607 4.957 4.350 0.000 0.000 0.289 316 T C -0.274 173.924 174.700 -0.837 0.000 1.054 316 T CA -1.050 60.817 62.100 -0.389 0.000 1.015 316 T CB 1.380 70.133 68.868 -0.191 0.000 1.167 316 T HN 0.650 nan 8.240 nan 0.000 0.526 317 E N 0.320 119.857 120.200 -1.105 0.000 2.436 317 E HA 0.070 4.420 4.350 0.000 0.000 0.262 317 E C -1.270 175.181 176.600 -0.248 0.000 1.063 317 E CA -0.712 55.209 56.400 -0.798 0.000 0.944 317 E CB 0.236 29.756 29.700 -0.300 0.000 0.950 317 E HN 0.630 nan 8.360 nan 0.000 0.444 318 Y N 3.235 123.398 120.300 -0.228 0.000 2.326 318 Y HA 0.250 4.800 4.550 0.000 0.000 0.337 318 Y C -0.718 175.123 175.900 -0.098 0.000 1.023 318 Y CA -1.250 56.763 58.100 -0.145 0.000 1.143 318 Y CB 1.073 39.461 38.460 -0.120 0.000 1.183 318 Y HN 0.472 nan 8.280 nan 0.000 0.485 319 M N 5.719 124.957 119.600 -0.602 0.000 2.088 319 M HA 0.177 4.657 4.480 0.000 0.000 0.346 319 M C 0.907 176.720 176.300 -0.811 0.000 1.111 319 M CA -0.189 54.790 55.300 -0.535 0.000 1.017 319 M CB 1.133 33.537 32.600 -0.326 0.000 1.568 319 M HN 0.847 nan 8.290 nan 0.000 0.445 320 E N 2.415 122.269 120.200 -0.577 0.000 2.152 320 E HA -0.099 4.252 4.350 0.000 0.000 0.192 320 E C 0.938 177.370 176.600 -0.280 0.000 0.983 320 E CA 1.160 57.295 56.400 -0.441 0.000 0.818 320 E CB 0.430 30.040 29.700 -0.150 0.000 0.758 320 E HN 0.569 nan 8.360 nan 0.000 0.467 321 N N -0.154 118.374 118.700 -0.286 0.000 2.336 321 N HA 0.078 4.818 4.740 0.000 0.000 0.189 321 N C 0.604 176.013 175.510 -0.168 0.000 1.113 321 N CA 0.790 53.698 53.050 -0.238 0.000 0.858 321 N CB 0.816 38.977 38.487 -0.543 0.000 0.970 321 N HN 0.266 nan 8.380 nan 0.000 0.471 322 G N 0.757 109.429 108.800 -0.213 0.000 2.547 322 G HA2 -0.301 3.659 3.960 0.000 0.000 0.271 322 G HA3 -0.301 3.659 3.960 0.000 0.000 0.271 322 G C -0.075 174.770 174.900 -0.092 0.000 1.209 322 G CA 0.047 45.063 45.100 -0.139 0.000 0.959 322 G HN 0.319 nan 8.290 nan 0.000 0.563 323 S N -0.464 115.219 115.700 -0.029 0.000 2.564 323 S HA 0.334 4.804 4.470 0.000 0.000 0.278 323 S C 1.539 176.172 174.600 0.055 0.000 1.333 323 S CA 0.333 58.529 58.200 -0.008 0.000 1.048 323 S CB 1.047 64.247 63.200 0.000 0.000 0.900 323 S HN 1.447 nan 8.310 nan 0.000 0.505 324 L N 6.754 128.001 121.223 0.039 0.000 2.093 324 L HA 0.031 4.371 4.340 0.000 0.000 0.208 324 L C 2.223 179.172 176.870 0.132 0.000 1.085 324 L CA 1.763 56.665 54.840 0.102 0.000 0.755 324 L CB -0.724 41.363 42.059 0.047 0.000 0.904 324 L HN 0.621 nan 8.230 nan 0.000 0.435 325 V N -0.536 119.426 119.914 0.079 0.000 2.358 325 V HA -0.229 3.892 4.120 0.000 0.000 0.246 325 V C 2.150 178.289 176.094 0.076 0.000 1.047 325 V CA 2.174 64.519 62.300 0.075 0.000 1.035 325 V CB -0.382 31.477 31.823 0.061 0.000 0.658 325 V HN 0.505 nan 8.190 nan 0.000 0.452 326 D N -0.360 120.086 120.400 0.077 0.000 2.084 326 D HA -0.183 4.457 4.640 0.000 0.000 0.194 326 D C 1.882 178.233 176.300 0.085 0.000 0.990 326 D CA 1.787 55.829 54.000 0.070 0.000 0.826 326 D CB -0.435 40.405 40.800 0.065 0.000 0.971 326 D HN 0.545 nan 8.370 nan 0.000 0.453 327 F N 1.506 121.457 119.950 0.001 0.000 2.161 327 F HA -0.117 4.410 4.527 0.000 0.000 0.300 327 F C 2.065 177.884 175.800 0.032 0.000 1.089 327 F CA 1.021 59.024 58.000 0.005 0.000 1.282 327 F CB -0.344 38.649 39.000 -0.013 0.000 1.010 327 F HN -0.107 nan 8.300 nan 0.000 0.485 328 L N -0.056 121.108 121.223 -0.097 0.000 2.362 328 L HA -0.176 4.165 4.340 0.000 0.000 0.219 328 L C 1.998 178.833 176.870 -0.058 0.000 1.134 328 L CA 1.198 55.968 54.840 -0.116 0.000 0.807 328 L CB -0.538 41.529 42.059 0.013 0.000 0.927 328 L HN 0.117 nan 8.230 nan 0.000 0.447 329 K N -0.657 119.700 120.400 -0.072 0.000 2.426 329 K HA 0.023 4.343 4.320 0.000 0.000 0.193 329 K C 0.995 177.533 176.600 -0.104 0.000 1.028 329 K CA 0.189 56.444 56.287 -0.053 0.000 1.047 329 K CB 0.111 32.603 32.500 -0.015 0.000 0.821 329 K HN 0.359 nan 8.250 nan 0.000 0.513 330 T N -1.008 113.436 114.554 -0.184 0.000 2.766 330 T HA 0.088 4.438 4.350 0.000 0.000 0.295 330 T C -1.979 172.620 174.700 -0.167 0.000 1.024 330 T CA -1.514 60.485 62.100 -0.169 0.000 1.018 330 T CB 0.777 69.517 68.868 -0.214 0.000 1.002 330 T HN -0.225 nan 8.240 nan 0.000 0.532 331 P HA -0.041 nan 4.420 nan 0.000 0.218 331 P C 1.638 178.881 177.300 -0.095 0.000 1.148 331 P CA 0.894 63.943 63.100 -0.085 0.000 0.822 331 P CB -0.062 31.611 31.700 -0.045 0.000 0.784 332 S N -0.564 115.065 115.700 -0.119 0.000 2.348 332 S HA -0.029 4.442 4.470 0.000 0.000 0.219 332 S C 2.249 176.737 174.600 -0.186 0.000 1.033 332 S CA 1.430 59.577 58.200 -0.088 0.000 0.974 332 S CB -1.460 61.754 63.200 0.024 0.000 0.868 332 S HN 0.245 nan 8.310 nan 0.000 0.459 333 G N 1.495 109.970 108.800 -0.542 0.000 2.422 333 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 333 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 333 G C 1.290 176.150 174.900 -0.068 0.000 1.140 333 G CA 0.389 45.169 45.100 -0.535 0.000 0.775 333 G HN 0.464 nan 8.290 nan 0.000 0.545 334 I N -0.000 120.496 120.570 -0.124 0.000 2.454 334 I HA -0.093 4.077 4.170 0.000 0.000 0.254 334 I C 2.274 178.312 176.117 -0.133 0.000 1.156 334 I CA 1.005 62.190 61.300 -0.192 0.000 1.433 334 I CB 0.012 37.892 38.000 -0.199 0.000 1.082 334 I HN 0.115 nan 8.210 nan 0.000 0.432 335 K N 0.654 121.026 120.400 -0.047 0.000 2.444 335 K HA 0.198 4.518 4.320 0.000 0.000 0.193 335 K C 0.325 176.958 176.600 0.055 0.000 1.024 335 K CA -0.031 56.251 56.287 -0.009 0.000 1.077 335 K CB 0.224 32.720 32.500 -0.006 0.000 0.833 335 K HN 0.265 nan 8.250 nan 0.000 0.517 336 L N 2.112 123.408 121.223 0.121 0.000 2.462 336 L HA 0.001 4.341 4.340 0.000 0.000 0.272 336 L C 0.919 177.878 176.870 0.147 0.000 1.166 336 L CA 0.103 55.031 54.840 0.147 0.000 0.880 336 L CB 0.541 42.697 42.059 0.161 0.000 1.142 336 L HN 0.069 nan 8.230 nan 0.000 0.473 337 T N 2.085 116.704 114.554 0.108 0.000 2.898 337 T HA 0.040 4.390 4.350 0.000 0.000 0.301 337 T C 1.130 175.888 174.700 0.097 0.000 1.049 337 T CA -0.471 61.686 62.100 0.095 0.000 1.095 337 T CB 0.644 69.563 68.868 0.085 0.000 0.976 337 T HN 0.484 nan 8.240 nan 0.000 0.539 338 I N 3.887 124.508 120.570 0.085 0.000 2.335 338 I HA -0.127 4.043 4.170 0.000 0.000 0.251 338 I C 2.295 178.476 176.117 0.106 0.000 1.129 338 I CA 1.637 62.981 61.300 0.074 0.000 1.402 338 I CB -0.791 37.240 38.000 0.052 0.000 1.069 338 I HN 0.850 nan 8.210 nan 0.000 0.424 339 N N 0.497 119.276 118.700 0.131 0.000 2.036 339 N HA -0.321 4.419 4.740 0.000 0.000 0.195 339 N C 2.031 177.717 175.510 0.293 0.000 1.037 339 N CA 1.821 55.006 53.050 0.225 0.000 0.855 339 N CB -0.131 38.463 38.487 0.177 0.000 1.033 339 N HN 0.223 nan 8.380 nan 0.000 0.423 340 K N 1.263 121.773 120.400 0.184 0.000 2.057 340 K HA 0.019 4.339 4.320 0.000 0.000 0.206 340 K C 2.233 178.846 176.600 0.023 0.000 1.050 340 K CA 0.886 57.235 56.287 0.103 0.000 0.935 340 K CB -0.492 32.068 32.500 0.100 0.000 0.715 340 K HN 0.261 nan 8.250 nan 0.000 0.439 341 L N 0.272 121.517 121.223 0.037 0.000 2.042 341 L HA -0.179 4.161 4.340 0.000 0.000 0.210 341 L C 2.294 179.164 176.870 -0.000 0.000 1.076 341 L CA 1.210 56.047 54.840 -0.005 0.000 0.749 341 L CB -0.486 41.553 42.059 -0.034 0.000 0.893 341 L HN 0.161 nan 8.230 nan 0.000 0.432 342 L N -0.479 120.777 121.223 0.055 0.000 2.156 342 L HA -0.191 4.149 4.340 0.000 0.000 0.208 342 L C 2.276 179.124 176.870 -0.037 0.000 1.095 342 L CA 0.895 55.789 54.840 0.090 0.000 0.770 342 L CB -0.526 41.671 42.059 0.230 0.000 0.914 342 L HN 0.299 nan 8.230 nan 0.000 0.439 343 D N 0.608 120.857 120.400 -0.251 0.000 2.084 343 D HA -0.224 4.416 4.640 0.000 0.000 0.194 343 D C 2.288 178.404 176.300 -0.307 0.000 0.990 343 D CA 1.648 55.238 54.000 -0.683 0.000 0.826 343 D CB -0.004 40.211 40.800 -0.974 0.000 0.971 343 D HN 0.153 nan 8.370 nan 0.000 0.453 344 M N 0.003 119.503 119.600 -0.167 0.000 2.149 344 M HA -0.113 4.367 4.480 0.000 0.000 0.261 344 M C 2.312 178.598 176.300 -0.023 0.000 1.064 344 M CA 1.529 56.779 55.300 -0.084 0.000 1.102 344 M CB -0.290 32.286 32.600 -0.041 0.000 1.369 344 M HN 0.134 nan 8.290 nan 0.000 0.408 345 A N 0.191 123.014 122.820 0.006 0.000 1.968 345 A HA 0.107 4.428 4.320 0.000 0.000 0.217 345 A C 2.355 180.051 177.584 0.186 0.000 1.169 345 A CA 1.520 53.625 52.037 0.114 0.000 0.638 345 A CB -0.642 18.404 19.000 0.078 0.000 0.812 345 A HN 0.477 nan 8.150 nan 0.000 0.446 346 A N -0.615 122.238 122.820 0.054 0.000 1.968 346 A HA -0.138 4.182 4.320 0.000 0.000 0.217 346 A C 2.076 179.657 177.584 -0.005 0.000 1.169 346 A CA 1.428 53.478 52.037 0.021 0.000 0.638 346 A CB -0.439 18.539 19.000 -0.035 0.000 0.812 346 A HN 0.630 nan 8.150 nan 0.000 0.446 347 Q N -0.470 119.312 119.800 -0.030 0.000 2.084 347 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 347 Q C 1.935 177.929 176.000 -0.010 0.000 0.978 347 Q CA 1.544 57.330 55.803 -0.030 0.000 0.844 347 Q CB -0.299 28.408 28.738 -0.052 0.000 0.898 347 Q HN 0.752 nan 8.270 nan 0.000 0.426 348 I N 0.412 121.003 120.570 0.035 0.000 2.315 348 I HA -0.218 3.952 4.170 0.000 0.000 0.248 348 I C 2.365 178.432 176.117 -0.084 0.000 1.117 348 I CA 0.806 62.131 61.300 0.041 0.000 1.404 348 I CB -0.335 37.786 38.000 0.202 0.000 1.071 348 I HN 0.130 nan 8.210 nan 0.000 0.419 349 A N 0.416 123.174 122.820 -0.102 0.000 1.930 349 A HA -0.246 4.075 4.320 0.000 0.000 0.217 349 A C 2.342 179.810 177.584 -0.194 0.000 1.175 349 A CA 1.801 53.643 52.037 -0.326 0.000 0.627 349 A CB -0.576 18.279 19.000 -0.241 0.000 0.815 349 A HN 0.514 nan 8.150 nan 0.000 0.443 350 E N -0.337 119.804 120.200 -0.098 0.000 2.072 350 E HA -0.110 4.240 4.350 0.000 0.000 0.191 350 E C 2.027 178.569 176.600 -0.097 0.000 0.985 350 E CA 1.088 57.454 56.400 -0.057 0.000 0.801 350 E CB -0.454 29.242 29.700 -0.007 0.000 0.750 350 E HN 0.475 nan 8.360 nan 0.000 0.452 351 G N 0.786 109.520 108.800 -0.109 0.000 2.422 351 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 351 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 351 G C 1.510 176.308 174.900 -0.169 0.000 1.140 351 G CA 0.641 45.664 45.100 -0.127 0.000 0.775 351 G HN 0.184 nan 8.290 nan 0.000 0.545 352 M N 1.039 120.436 119.600 -0.338 0.000 2.319 352 M HA 0.168 4.648 4.480 0.000 0.000 0.265 352 M C 2.937 178.986 176.300 -0.419 0.000 1.068 352 M CA 0.876 55.807 55.300 -0.615 0.000 1.118 352 M CB -1.012 30.669 32.600 -1.531 0.000 1.395 352 M HN 0.310 nan 8.290 nan 0.000 0.435 353 A N 0.031 122.729 122.820 -0.204 0.000 1.877 353 A HA -0.211 4.109 4.320 0.000 0.000 0.216 353 A C 2.100 179.671 177.584 -0.021 0.000 1.186 353 A CA 1.452 53.478 52.037 -0.018 0.000 0.620 353 A CB -1.098 17.915 19.000 0.022 0.000 0.822 353 A HN 0.432 nan 8.150 nan 0.000 0.443 354 F N 0.751 120.570 119.950 -0.218 0.000 2.095 354 F HA -0.188 4.340 4.527 0.000 0.000 0.298 354 F C 1.959 177.678 175.800 -0.135 0.000 1.104 354 F CA 1.801 59.656 58.000 -0.241 0.000 1.232 354 F CB -0.320 38.338 39.000 -0.569 0.000 0.987 354 F HN 0.191 nan 8.300 nan 0.000 0.475 355 I N 0.327 120.768 120.570 -0.214 0.000 2.208 355 I HA -0.312 3.858 4.170 0.000 0.000 0.245 355 I C 2.518 178.576 176.117 -0.098 0.000 1.097 355 I CA 1.878 63.059 61.300 -0.197 0.000 1.363 355 I CB -0.677 37.305 38.000 -0.031 0.000 1.051 355 I HN 0.304 nan 8.210 nan 0.000 0.413 356 E N 1.354 121.522 120.200 -0.052 0.000 2.049 356 E HA -0.322 4.028 4.350 0.000 0.000 0.198 356 E C 2.039 178.634 176.600 -0.009 0.000 1.007 356 E CA 2.063 58.489 56.400 0.043 0.000 0.809 356 E CB -0.118 29.663 29.700 0.135 0.000 0.749 356 E HN 0.633 nan 8.360 nan 0.000 0.450 357 E N -0.537 119.621 120.200 -0.070 0.000 2.347 357 E HA -0.148 4.203 4.350 0.000 0.000 0.196 357 E C 1.500 178.031 176.600 -0.116 0.000 1.008 357 E CA 0.365 56.720 56.400 -0.075 0.000 0.852 357 E CB 0.088 29.749 29.700 -0.065 0.000 0.783 357 E HN 0.058 nan 8.360 nan 0.000 0.505 358 R N 0.787 121.178 120.500 -0.181 0.000 2.334 358 R HA 0.102 4.442 4.340 0.000 0.000 0.220 358 R C -0.117 176.180 176.300 -0.005 0.000 0.917 358 R CA 0.063 56.093 56.100 -0.117 0.000 1.073 358 R CB -0.442 29.703 30.300 -0.259 0.000 1.056 358 R HN 0.194 nan 8.270 nan 0.000 0.506 359 N N -0.031 118.641 118.700 -0.047 0.000 2.747 359 N HA -0.216 4.524 4.740 0.000 0.000 0.249 359 N C -1.176 174.196 175.510 -0.231 0.000 1.107 359 N CA 0.929 53.909 53.050 -0.117 0.000 0.707 359 N CB -1.731 36.655 38.487 -0.168 0.000 1.054 359 N HN 0.275 nan 8.380 nan 0.000 0.555 360 Y N 0.068 120.328 120.300 -0.066 0.000 2.496 360 Y HA 0.678 5.228 4.550 0.000 0.000 0.331 360 Y C 1.295 177.210 175.900 0.026 0.000 1.140 360 Y CA -1.006 57.075 58.100 -0.031 0.000 1.166 360 Y CB 1.179 39.608 38.460 -0.052 0.000 1.249 360 Y HN 0.084 nan 8.280 nan 0.000 0.479 361 I N -1.417 119.280 120.570 0.212 0.000 2.740 361 I HA 0.411 4.582 4.170 0.000 0.000 0.303 361 I C 0.266 176.521 176.117 0.231 0.000 1.044 361 I CA -0.773 60.656 61.300 0.214 0.000 1.064 361 I CB 2.245 40.353 38.000 0.179 0.000 1.249 361 I HN 0.685 nan 8.210 nan 0.000 0.433 362 H N 4.246 123.405 119.070 0.148 0.000 2.361 362 H HA 0.222 4.778 4.556 0.000 0.000 0.308 362 H C 0.743 176.115 175.328 0.073 0.000 1.053 362 H CA 1.523 57.639 56.048 0.114 0.000 1.377 362 H CB 0.550 30.348 29.762 0.060 0.000 1.434 362 H HN 0.836 nan 8.280 nan 0.000 0.548 363 R N -0.677 119.998 120.500 0.292 0.000 3.728 363 R HA -0.155 4.186 4.340 0.000 0.000 0.478 363 R C -0.576 175.890 176.300 0.277 0.000 0.932 363 R CA 1.157 57.370 56.100 0.188 0.000 1.317 363 R CB -1.418 28.810 30.300 -0.119 0.000 1.987 363 R HN 0.303 nan 8.270 nan 0.000 0.509 364 D N 0.193 120.852 120.400 0.431 0.000 2.940 364 D HA 0.150 4.790 4.640 0.000 0.000 0.366 364 D C -1.199 175.217 176.300 0.193 0.000 1.446 364 D CA -0.380 53.799 54.000 0.298 0.000 0.780 364 D CB 0.468 41.370 40.800 0.170 0.000 1.206 364 D HN 0.026 nan 8.370 nan 0.000 0.454 365 L N 2.656 123.970 121.223 0.152 0.000 2.385 365 L HA 0.427 4.767 4.340 0.000 0.000 0.281 365 L C -0.080 176.815 176.870 0.042 0.000 1.106 365 L CA 0.530 55.347 54.840 -0.039 0.000 0.856 365 L CB -0.344 41.751 42.059 0.060 0.000 1.186 365 L HN 0.225 nan 8.230 nan 0.000 0.453 366 R N 3.578 124.027 120.500 -0.085 0.000 2.709 366 R HA 0.587 4.927 4.340 0.000 0.000 0.270 366 R C 0.144 176.394 176.300 -0.083 0.000 1.038 366 R CA -0.344 55.696 56.100 -0.100 0.000 0.872 366 R CB 0.409 30.308 30.300 -0.667 0.000 1.259 366 R HN 0.310 nan 8.270 nan 0.000 0.473 367 A N 1.057 123.888 122.820 0.019 0.000 2.042 367 A HA -0.184 4.136 4.320 0.000 0.000 0.222 367 A C 2.100 179.668 177.584 -0.027 0.000 1.167 367 A CA 2.349 54.399 52.037 0.022 0.000 0.649 367 A CB -0.798 18.251 19.000 0.081 0.000 0.809 367 A HN 0.858 nan 8.150 nan 0.000 0.457 368 A N -0.247 122.524 122.820 -0.082 0.000 1.969 368 A HA -0.104 4.216 4.320 0.000 0.000 0.218 368 A C 1.506 179.035 177.584 -0.092 0.000 1.169 368 A CA 1.416 53.401 52.037 -0.086 0.000 0.635 368 A CB -0.326 18.593 19.000 -0.134 0.000 0.810 368 A HN 0.509 nan 8.150 nan 0.000 0.445 369 N N -0.250 118.380 118.700 -0.117 0.000 2.295 369 N HA 0.263 5.003 4.740 0.000 0.000 0.221 369 N C -0.603 174.828 175.510 -0.132 0.000 1.129 369 N CA 0.234 53.210 53.050 -0.123 0.000 0.836 369 N CB 0.336 38.748 38.487 -0.125 0.000 1.040 369 N HN 0.444 nan 8.380 nan 0.000 0.494 370 I N 1.195 121.707 120.570 -0.096 0.000 2.406 370 I HA 0.310 4.480 4.170 0.000 0.000 0.290 370 I C -0.264 175.806 176.117 -0.077 0.000 0.999 370 I CA -0.627 60.623 61.300 -0.084 0.000 1.124 370 I CB 1.794 39.762 38.000 -0.053 0.000 1.289 370 I HN -0.300 nan 8.210 nan 0.000 0.441 371 L N 6.374 127.541 121.223 -0.093 0.000 2.344 371 L HA 0.637 4.978 4.340 0.000 0.000 0.272 371 L C -0.654 176.127 176.870 -0.150 0.000 1.035 371 L CA -1.027 53.742 54.840 -0.119 0.000 0.807 371 L CB 2.055 44.038 42.059 -0.127 0.000 1.237 371 L HN 0.252 nan 8.230 nan 0.000 0.442 372 V N 0.755 120.542 119.914 -0.212 0.000 2.448 372 V HA 0.356 4.476 4.120 0.000 0.000 0.295 372 V C 0.210 176.117 176.094 -0.311 0.000 1.025 372 V CA -0.634 61.489 62.300 -0.296 0.000 0.859 372 V CB 1.609 33.129 31.823 -0.504 0.000 0.988 372 V HN 0.924 nan 8.190 nan 0.000 0.431 373 S N 2.180 117.730 115.700 -0.251 0.000 2.655 373 S HA 0.185 4.655 4.470 0.000 0.000 0.265 373 S C 0.922 175.396 174.600 -0.210 0.000 1.240 373 S CA 0.035 58.110 58.200 -0.209 0.000 0.986 373 S CB 0.975 64.093 63.200 -0.137 0.000 0.985 373 S HN 0.851 nan 8.310 nan 0.000 0.562 374 D N -0.308 120.007 120.400 -0.141 0.000 2.378 374 D HA -0.094 4.546 4.640 0.000 0.000 0.222 374 D C 1.350 177.608 176.300 -0.070 0.000 0.980 374 D CA 1.204 55.146 54.000 -0.096 0.000 0.907 374 D CB -0.936 39.841 40.800 -0.038 0.000 0.899 374 D HN 0.672 nan 8.370 nan 0.000 0.527 375 T N -2.176 112.333 114.554 -0.075 0.000 3.145 375 T HA 0.309 4.659 4.350 0.000 0.000 0.255 375 T C 1.193 175.853 174.700 -0.067 0.000 1.039 375 T CA -0.501 61.569 62.100 -0.049 0.000 0.928 375 T CB -0.467 68.381 68.868 -0.032 0.000 1.029 375 T HN 0.209 nan 8.240 nan 0.000 0.554 376 L N 1.210 122.357 121.223 -0.127 0.000 3.730 376 L HA -0.173 4.167 4.340 0.000 0.000 0.410 376 L C 0.394 177.189 176.870 -0.124 0.000 1.234 376 L CA 0.284 55.031 54.840 -0.155 0.000 0.911 376 L CB -2.711 39.312 42.059 -0.059 0.000 1.942 376 L HN 0.694 nan 8.230 nan 0.000 0.860 377 S N -1.986 113.638 115.700 -0.126 0.000 2.638 377 S HA 0.762 5.232 4.470 0.000 0.000 0.298 377 S C -0.156 174.374 174.600 -0.117 0.000 1.111 377 S CA -0.750 57.387 58.200 -0.104 0.000 1.027 377 S CB 2.611 65.763 63.200 -0.079 0.000 1.064 377 S HN 0.235 nan 8.310 nan 0.000 0.525 378 C N 1.487 120.733 119.300 -0.089 0.000 2.417 378 C HA 0.729 5.189 4.460 0.000 0.000 0.324 378 C C -0.115 174.841 174.990 -0.056 0.000 1.240 378 C CA -0.667 58.303 59.018 -0.080 0.000 1.632 378 C CB 0.824 28.530 27.740 -0.058 0.000 2.241 378 C HN 0.923 nan 8.230 nan 0.000 0.499 379 K N 2.638 123.004 120.400 -0.058 0.000 2.422 379 K HA 0.605 4.925 4.320 0.000 0.000 0.251 379 K C -1.089 175.492 176.600 -0.031 0.000 0.933 379 K CA -0.442 55.829 56.287 -0.027 0.000 0.798 379 K CB 1.979 34.466 32.500 -0.021 0.000 1.238 379 K HN 0.555 nan 8.250 nan 0.000 0.428 380 I N 2.247 122.815 120.570 -0.003 0.000 2.588 380 I HA 0.190 4.360 4.170 0.000 0.000 0.283 380 I C 0.335 176.426 176.117 -0.042 0.000 1.119 380 I CA 0.166 61.435 61.300 -0.053 0.000 1.419 380 I CB 1.033 39.020 38.000 -0.022 0.000 1.394 380 I HN 0.679 nan 8.210 nan 0.000 0.562 381 A N 3.993 126.690 122.820 -0.206 0.000 2.443 381 A HA 0.590 4.910 4.320 0.000 0.000 0.278 381 A C -0.548 176.713 177.584 -0.539 0.000 1.252 381 A CA -0.450 51.440 52.037 -0.244 0.000 0.816 381 A CB 1.077 20.003 19.000 -0.123 0.000 1.369 381 A HN 0.745 nan 8.150 nan 0.000 0.446 382 D N -1.510 118.652 120.400 -0.397 0.000 4.044 382 D HA -0.139 4.501 4.640 0.000 0.000 0.242 382 D C -0.978 174.972 176.300 -0.584 0.000 1.076 382 D CA 0.731 54.535 54.000 -0.325 0.000 1.171 382 D CB -0.961 39.729 40.800 -0.183 0.000 0.866 382 D HN 0.432 nan 8.370 nan 0.000 0.413 383 F N 0.490 120.345 119.950 -0.159 0.000 2.772 383 F HA 0.349 4.876 4.527 0.000 0.000 0.302 383 F C 2.134 177.795 175.800 -0.232 0.000 1.136 383 F CA 0.018 57.857 58.000 -0.268 0.000 1.322 383 F CB 0.787 39.660 39.000 -0.211 0.000 0.967 383 F HN 0.340 nan 8.300 nan 0.000 0.513 384 G N 0.284 109.019 108.800 -0.109 0.000 2.432 384 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 384 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 384 G C 1.426 176.262 174.900 -0.106 0.000 1.135 384 G CA 0.668 45.705 45.100 -0.106 0.000 0.767 384 G HN 0.404 nan 8.290 nan 0.000 0.550 385 L N 0.438 121.579 121.223 -0.137 0.000 2.640 385 L HA 0.382 4.722 4.340 0.000 0.000 0.230 385 L C 1.569 178.370 176.870 -0.115 0.000 1.123 385 L CA -0.449 54.323 54.840 -0.114 0.000 0.900 385 L CB 0.114 42.123 42.059 -0.083 0.000 1.146 385 L HN 0.202 nan 8.230 nan 0.000 0.484 386 A N 1.013 123.767 122.820 -0.111 0.000 2.407 386 A HA 0.535 4.855 4.320 0.000 0.000 0.248 386 A C -0.034 177.585 177.584 0.059 0.000 1.082 386 A CA 0.074 52.100 52.037 -0.019 0.000 0.785 386 A CB 0.303 19.355 19.000 0.086 0.000 1.020 386 A HN 0.182 nan 8.150 nan 0.000 0.489 387 R N 0.632 121.202 120.500 0.116 0.000 2.651 387 R HA 0.380 4.720 4.340 0.000 0.000 0.278 387 R C -1.481 174.818 176.300 -0.002 0.000 1.010 387 R CA -0.955 55.184 56.100 0.065 0.000 0.896 387 R CB 1.367 31.661 30.300 -0.010 0.000 1.211 387 R HN 0.636 nan 8.270 nan 0.000 0.456 388 L N 2.907 124.005 121.223 -0.208 0.000 2.397 388 L HA 0.343 4.683 4.340 0.000 0.000 0.271 388 L C -0.388 176.316 176.870 -0.276 0.000 1.148 388 L CA 0.065 54.562 54.840 -0.571 0.000 0.825 388 L CB 0.424 42.139 42.059 -0.574 0.000 1.117 388 L HN 0.415 nan 8.230 nan 0.000 0.456 389 I N 5.378 125.792 120.570 -0.261 0.000 2.330 389 I HA 0.207 4.378 4.170 0.000 0.000 0.286 389 I C 1.150 177.193 176.117 -0.123 0.000 1.025 389 I CA -0.383 60.837 61.300 -0.132 0.000 1.197 389 I CB 0.911 38.865 38.000 -0.076 0.000 1.358 389 I HN 0.684 nan 8.210 nan 0.000 0.467 390 E N 4.398 124.542 120.200 -0.095 0.000 2.021 390 E HA -0.158 4.192 4.350 0.000 0.000 0.200 390 E C 0.166 176.732 176.600 -0.057 0.000 1.015 390 E CA 1.555 57.910 56.400 -0.075 0.000 0.824 390 E CB 0.062 29.730 29.700 -0.053 0.000 0.762 390 E HN 0.681 nan 8.360 nan 0.000 0.454 391 D N -0.825 119.550 120.400 -0.041 0.000 2.780 391 D HA 0.233 4.873 4.640 0.000 0.000 0.242 391 D C 0.118 176.406 176.300 -0.021 0.000 1.135 391 D CA -0.598 53.384 54.000 -0.030 0.000 0.859 391 D CB 1.846 42.632 40.800 -0.024 0.000 1.530 391 D HN 0.019 nan 8.370 nan 0.000 0.493 392 N N 1.112 119.802 118.700 -0.016 0.000 3.347 392 N HA -0.352 4.388 4.740 0.000 0.000 0.188 392 N C -0.275 175.240 175.510 0.009 0.000 0.246 392 N CA 2.981 56.029 53.050 -0.004 0.000 2.183 392 N CB -0.559 37.925 38.487 -0.005 0.000 1.294 392 N HN 0.882 nan 8.380 nan 0.000 0.397 396 A N 3.059 126.024 122.820 0.242 0.000 2.346 396 A HA 0.738 5.058 4.320 0.000 0.000 0.252 396 A C 0.698 178.387 177.584 0.175 0.000 1.089 396 A CA -0.542 51.642 52.037 0.246 0.000 0.797 396 A CB 0.306 19.578 19.000 0.453 0.000 1.047 396 A HN 0.908 nan 8.150 nan 0.000 0.494 397 R N 0.465 121.051 120.500 0.142 0.000 2.543 397 R HA 0.347 4.687 4.340 0.000 0.000 0.268 397 R C -0.986 175.374 176.300 0.099 0.000 1.067 397 R CA -0.454 55.703 56.100 0.095 0.000 1.142 397 R CB 0.475 30.811 30.300 0.060 0.000 1.110 397 R HN 0.646 nan 8.270 nan 0.000 0.549 398 E N 0.431 120.675 120.200 0.072 0.000 1.939 398 E HA 0.154 4.504 4.350 0.000 0.000 0.259 398 E C 0.120 176.750 176.600 0.049 0.000 1.259 398 E CA 0.626 57.064 56.400 0.063 0.000 0.971 398 E CB 0.347 30.076 29.700 0.048 0.000 1.055 398 E HN 0.919 nan 8.360 nan 0.000 0.420 399 G N 1.682 110.515 108.800 0.054 0.000 2.363 399 G HA2 0.074 4.034 3.960 0.000 0.000 0.213 399 G HA3 0.074 4.034 3.960 0.000 0.000 0.213 399 G C -0.189 174.714 174.900 0.005 0.000 1.028 399 G CA -0.306 44.810 45.100 0.028 0.000 0.822 399 G HN 0.591 nan 8.290 nan 0.000 0.536 400 A N 0.844 123.677 122.820 0.022 0.000 2.350 400 A HA 0.857 5.177 4.320 0.000 0.000 0.324 400 A C 0.017 177.520 177.584 -0.136 0.000 1.118 400 A CA -0.531 51.452 52.037 -0.089 0.000 0.783 400 A CB 1.491 20.466 19.000 -0.041 0.000 1.236 400 A HN 0.724 nan 8.150 nan 0.000 0.457 401 K N 1.265 121.448 120.400 -0.361 0.000 2.267 401 K HA 0.795 5.115 4.320 0.000 0.000 0.246 401 K C -1.837 174.408 176.600 -0.593 0.000 0.954 401 K CA -0.301 55.839 56.287 -0.246 0.000 0.824 401 K CB 1.470 33.917 32.500 -0.088 0.000 1.167 401 K HN 0.392 nan 8.250 nan 0.000 0.431 402 F N -0.022 120.002 119.950 0.123 0.000 2.613 402 F HA 0.385 4.912 4.527 0.000 0.000 0.314 402 F C -2.211 173.685 175.800 0.161 0.000 1.075 402 F CA -2.383 55.710 58.000 0.156 0.000 0.945 402 F CB 1.459 40.610 39.000 0.251 0.000 1.310 402 F HN 0.361 nan 8.300 nan 0.000 0.467 403 P HA 0.193 nan 4.420 nan 0.000 0.261 403 P C 0.830 178.374 177.300 0.406 0.000 1.203 403 P CA 0.389 63.722 63.100 0.388 0.000 0.767 403 P CB 0.259 32.223 31.700 0.439 0.000 0.785 404 I N 2.226 122.961 120.570 0.275 0.000 2.454 404 I HA -0.224 3.946 4.170 0.000 0.000 0.254 404 I C 1.861 178.053 176.117 0.125 0.000 1.156 404 I CA 1.359 62.752 61.300 0.156 0.000 1.433 404 I CB -0.442 37.595 38.000 0.061 0.000 1.082 404 I HN 0.364 nan 8.210 nan 0.000 0.432 405 K N -0.134 120.371 120.400 0.175 0.000 2.305 405 K HA -0.061 4.259 4.320 0.000 0.000 0.199 405 K C 1.677 178.315 176.600 0.063 0.000 1.047 405 K CA 0.853 57.145 56.287 0.009 0.000 0.976 405 K CB 0.070 32.451 32.500 -0.198 0.000 0.765 405 K HN 0.412 nan 8.250 nan 0.000 0.474 406 W N 1.397 122.858 121.300 0.267 0.000 3.211 406 W HA 0.108 4.768 4.660 0.000 0.000 0.292 406 W C 0.090 176.824 176.519 0.359 0.000 1.268 406 W CA 0.104 57.642 57.345 0.323 0.000 1.702 406 W CB 0.428 30.045 29.460 0.262 0.000 1.092 406 W HN -0.177 nan 8.180 nan 0.000 0.643 407 T N 1.240 116.032 114.554 0.398 0.000 2.837 407 T HA 0.517 4.867 4.350 0.000 0.000 0.285 407 T C 0.302 174.846 174.700 -0.261 0.000 0.984 407 T CA -0.397 61.796 62.100 0.156 0.000 1.049 407 T CB 2.087 71.027 68.868 0.120 0.000 0.947 407 T HN -0.054 nan 8.240 nan 0.000 0.472 408 A N 4.813 127.346 122.820 -0.478 0.000 2.445 408 A HA 0.384 4.704 4.320 0.000 0.000 0.242 408 A C -1.236 175.852 177.584 -0.826 0.000 1.075 408 A CA -1.119 50.277 52.037 -1.069 0.000 0.777 408 A CB -0.161 18.517 19.000 -0.537 0.000 1.013 408 A HN 0.531 nan 8.150 nan 0.000 0.493 409 P HA -0.242 nan 4.420 nan 0.000 0.214 409 P C 1.456 178.475 177.300 -0.470 0.000 1.163 409 P CA 1.765 64.515 63.100 -0.583 0.000 0.889 409 P CB 0.015 31.411 31.700 -0.507 0.000 0.790 410 E N 0.295 120.262 120.200 -0.388 0.000 2.160 410 E HA -0.197 4.153 4.350 0.000 0.000 0.195 410 E C 1.738 178.139 176.600 -0.331 0.000 0.991 410 E CA 1.932 58.188 56.400 -0.239 0.000 0.810 410 E CB -1.146 28.521 29.700 -0.055 0.000 0.742 410 E HN 0.193 nan 8.360 nan 0.000 0.466 411 A N 1.005 123.505 122.820 -0.533 0.000 2.123 411 A HA 0.129 4.449 4.320 0.000 0.000 0.214 411 A C 2.272 179.514 177.584 -0.570 0.000 1.152 411 A CA 0.434 51.965 52.037 -0.844 0.000 0.728 411 A CB -0.300 17.766 19.000 -1.556 0.000 0.814 411 A HN 0.246 nan 8.150 nan 0.000 0.464 412 I N -0.395 119.923 120.570 -0.420 0.000 2.400 412 I HA -0.127 4.043 4.170 0.000 0.000 0.248 412 I C 1.875 177.834 176.117 -0.263 0.000 1.109 412 I CA 0.748 61.896 61.300 -0.253 0.000 1.425 412 I CB -0.305 37.555 38.000 -0.233 0.000 1.094 412 I HN 0.260 nan 8.210 nan 0.000 0.425 413 N N 0.404 118.839 118.700 -0.443 0.000 2.207 413 N HA -0.106 4.634 4.740 0.000 0.000 0.182 413 N C 1.182 176.347 175.510 -0.575 0.000 1.020 413 N CA 1.437 54.112 53.050 -0.626 0.000 0.858 413 N CB -0.027 37.827 38.487 -1.055 0.000 0.991 413 N HN 0.370 nan 8.380 nan 0.000 0.427 414 Y N -1.153 119.083 120.300 -0.107 0.000 2.500 414 Y HA 0.405 4.955 4.550 0.000 0.000 0.246 414 Y C 1.565 177.434 175.900 -0.053 0.000 1.146 414 Y CA -0.277 57.781 58.100 -0.071 0.000 1.230 414 Y CB 0.110 38.523 38.460 -0.078 0.000 1.214 414 Y HN 0.028 nan 8.280 nan 0.000 0.526 415 G N 1.171 109.974 108.800 0.005 0.000 2.155 415 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 415 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 415 G C 0.283 175.217 174.900 0.056 0.000 0.983 415 G CA 0.644 45.781 45.100 0.061 0.000 0.676 415 G HN 0.460 nan 8.290 nan 0.000 0.528 416 T N -1.023 113.494 114.554 -0.061 0.000 2.728 416 T HA 0.677 5.027 4.350 0.000 0.000 0.296 416 T C -0.241 174.342 174.700 -0.195 0.000 0.940 416 T CA -0.706 61.385 62.100 -0.015 0.000 1.013 416 T CB 1.205 70.085 68.868 0.020 0.000 0.912 416 T HN 0.232 nan 8.240 nan 0.000 0.484 417 F N 2.434 122.359 119.950 -0.041 0.000 2.450 417 F HA 0.671 5.198 4.527 0.000 0.000 0.332 417 F C 1.138 176.941 175.800 0.004 0.000 1.093 417 F CA -0.517 57.459 58.000 -0.042 0.000 1.003 417 F CB 2.338 41.299 39.000 -0.065 0.000 1.151 417 F HN 0.906 nan 8.300 nan 0.000 0.474 418 T N -0.660 114.001 114.554 0.180 0.000 2.838 418 T HA 0.346 4.697 4.350 0.000 0.000 0.292 418 T C 0.495 175.307 174.700 0.188 0.000 1.113 418 T CA -0.638 61.550 62.100 0.146 0.000 1.008 418 T CB 1.179 70.098 68.868 0.085 0.000 1.259 418 T HN 0.426 nan 8.240 nan 0.000 0.520 419 I N 0.740 121.413 120.570 0.171 0.000 2.423 419 I HA -0.036 4.134 4.170 0.000 0.000 0.254 419 I C 1.964 178.220 176.117 0.232 0.000 1.151 419 I CA 1.516 62.957 61.300 0.236 0.000 1.421 419 I CB -0.386 37.740 38.000 0.210 0.000 1.079 419 I HN 0.533 nan 8.210 nan 0.000 0.431 420 K N 0.065 120.552 120.400 0.144 0.000 2.365 420 K HA 0.056 4.376 4.320 0.000 0.000 0.199 420 K C 2.035 178.736 176.600 0.168 0.000 1.045 420 K CA 1.163 57.513 56.287 0.105 0.000 0.962 420 K CB -0.225 32.316 32.500 0.068 0.000 0.759 420 K HN 0.550 nan 8.250 nan 0.000 0.469 421 S N -0.077 115.735 115.700 0.187 0.000 2.524 421 S HA 0.024 4.494 4.470 0.000 0.000 0.216 421 S C 1.244 176.054 174.600 0.350 0.000 0.987 421 S CA 0.110 58.438 58.200 0.214 0.000 0.909 421 S CB 0.229 63.441 63.200 0.020 0.000 0.781 421 S HN 0.037 nan 8.310 nan 0.000 0.521 422 D N 1.968 122.599 120.400 0.385 0.000 2.183 422 D HA 0.035 4.676 4.640 0.000 0.000 0.203 422 D C 1.937 178.590 176.300 0.589 0.000 0.969 422 D CA 0.526 54.827 54.000 0.500 0.000 0.842 422 D CB -0.182 40.940 40.800 0.537 0.000 0.957 422 D HN 0.272 nan 8.370 nan 0.000 0.484 423 V N 0.670 120.787 119.914 0.338 0.000 2.358 423 V HA -0.186 3.934 4.120 0.000 0.000 0.246 423 V C 2.181 178.463 176.094 0.313 0.000 1.047 423 V CA 1.142 63.481 62.300 0.064 0.000 1.035 423 V CB -0.391 31.308 31.823 -0.206 0.000 0.658 423 V HN 0.405 nan 8.190 nan 0.000 0.452 424 W N 1.091 122.529 121.300 0.230 0.000 2.335 424 W HA -0.233 4.428 4.660 0.000 0.000 0.311 424 W C 2.546 179.325 176.519 0.434 0.000 1.213 424 W CA 2.290 59.844 57.345 0.349 0.000 1.274 424 W CB -0.542 29.082 29.460 0.273 0.000 1.148 424 W HN 0.331 nan 8.180 nan 0.000 0.498 425 S N 0.589 116.709 115.700 0.699 0.000 2.382 425 S HA -0.235 4.235 4.470 0.000 0.000 0.228 425 S C 1.529 176.449 174.600 0.532 0.000 1.027 425 S CA 1.535 60.116 58.200 0.635 0.000 0.991 425 S CB -1.071 62.467 63.200 0.563 0.000 0.823 425 S HN 0.303 nan 8.310 nan 0.000 0.469 426 F N 2.705 122.873 119.950 0.364 0.000 2.202 426 F HA -0.028 4.499 4.527 0.000 0.000 0.301 426 F C 2.168 178.073 175.800 0.175 0.000 1.082 426 F CA 0.973 59.144 58.000 0.285 0.000 1.313 426 F CB -0.889 38.340 39.000 0.383 0.000 1.024 426 F HN 0.208 nan 8.300 nan 0.000 0.495 427 G N 0.764 109.638 108.800 0.124 0.000 2.402 427 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 427 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 427 G C 1.613 176.619 174.900 0.177 0.000 1.162 427 G CA 0.980 46.015 45.100 -0.108 0.000 0.777 427 G HN 0.339 nan 8.290 nan 0.000 0.539 428 I N 0.640 121.413 120.570 0.337 0.000 2.394 428 I HA 0.007 4.177 4.170 0.000 0.000 0.251 428 I C 2.574 178.778 176.117 0.145 0.000 1.136 428 I CA 0.536 61.945 61.300 0.180 0.000 1.425 428 I CB -1.012 37.012 38.000 0.041 0.000 1.079 428 I HN 0.168 nan 8.210 nan 0.000 0.425 429 L N 0.357 121.683 121.223 0.173 0.000 2.141 429 L HA -0.145 4.195 4.340 0.000 0.000 0.209 429 L C 2.515 179.347 176.870 -0.063 0.000 1.094 429 L CA 1.052 55.964 54.840 0.120 0.000 0.763 429 L CB -0.012 42.097 42.059 0.084 0.000 0.908 429 L HN 0.135 nan 8.230 nan 0.000 0.437 430 L N -0.729 120.360 121.223 -0.223 0.000 2.093 430 L HA -0.180 4.160 4.340 0.000 0.000 0.208 430 L C 2.696 179.512 176.870 -0.090 0.000 1.085 430 L CA 1.721 56.418 54.840 -0.238 0.000 0.755 430 L CB -0.891 40.958 42.059 -0.350 0.000 0.904 430 L HN 0.468 nan 8.230 nan 0.000 0.435 431 T N -3.550 110.989 114.554 -0.025 0.000 2.867 431 T HA -0.236 4.114 4.350 0.000 0.000 0.268 431 T C 1.635 176.334 174.700 -0.002 0.000 1.057 431 T CA 1.250 63.353 62.100 0.005 0.000 1.136 431 T CB -0.202 68.675 68.868 0.014 0.000 0.874 431 T HN 0.320 nan 8.240 nan 0.000 0.466 432 E N 0.335 120.549 120.200 0.023 0.000 2.150 432 E HA 0.012 4.362 4.350 0.000 0.000 0.193 432 E C 2.005 178.621 176.600 0.027 0.000 0.985 432 E CA 0.715 57.158 56.400 0.071 0.000 0.814 432 E CB -0.165 29.645 29.700 0.183 0.000 0.752 432 E HN 0.608 nan 8.360 nan 0.000 0.466 433 I N -0.297 120.260 120.570 -0.020 0.000 2.235 433 I HA -0.185 3.986 4.170 0.000 0.000 0.241 433 I C 2.370 178.410 176.117 -0.127 0.000 1.085 433 I CA 0.465 61.720 61.300 -0.075 0.000 1.378 433 I CB -0.081 37.870 38.000 -0.081 0.000 1.076 433 I HN 0.050 nan 8.210 nan 0.000 0.415 434 V N 0.976 120.845 119.914 -0.074 0.000 2.759 434 V HA -0.184 3.936 4.120 0.000 0.000 0.256 434 V C 2.133 178.233 176.094 0.009 0.000 1.080 434 V CA 2.275 64.545 62.300 -0.050 0.000 1.101 434 V CB -0.616 31.198 31.823 -0.014 0.000 0.698 434 V HN 0.656 nan 8.190 nan 0.000 0.477 435 T N -4.048 110.518 114.554 0.020 0.000 3.206 435 T HA 0.113 4.463 4.350 0.000 0.000 0.253 435 T C 0.664 175.453 174.700 0.148 0.000 1.042 435 T CA 0.312 62.458 62.100 0.077 0.000 0.931 435 T CB -0.615 68.276 68.868 0.038 0.000 1.029 435 T HN 0.620 nan 8.240 nan 0.000 0.564 436 H N 0.700 119.770 119.070 0.001 0.000 2.741 436 H HA -0.126 4.430 4.556 0.000 0.000 0.305 436 H C 1.432 176.763 175.328 0.005 0.000 1.169 436 H CA 1.335 57.380 56.048 -0.006 0.000 1.144 436 H CB -1.507 28.238 29.762 -0.028 0.000 1.397 436 H HN 0.842 nan 8.280 nan 0.000 0.409 437 G N -1.036 107.817 108.800 0.088 0.000 2.231 437 G HA2 -0.296 3.665 3.960 0.000 0.000 0.206 437 G HA3 -0.296 3.665 3.960 0.000 0.000 0.206 437 G C 0.486 175.446 174.900 0.100 0.000 0.996 437 G CA -0.103 45.052 45.100 0.091 0.000 0.645 437 G HN 0.638 nan 8.290 nan 0.000 0.498 438 R N 0.810 121.359 120.500 0.081 0.000 2.698 438 R HA 0.369 4.709 4.340 0.000 0.000 0.266 438 R C 0.636 176.979 176.300 0.073 0.000 1.026 438 R CA -0.182 55.957 56.100 0.065 0.000 1.102 438 R CB 0.043 30.366 30.300 0.037 0.000 0.978 438 R HN 0.301 nan 8.270 nan 0.000 0.436 439 I N 6.557 127.171 120.570 0.073 0.000 2.556 439 I HA 0.078 4.249 4.170 0.000 0.000 0.284 439 I C -1.491 174.594 176.117 -0.053 0.000 1.114 439 I CA -1.686 59.654 61.300 0.066 0.000 1.418 439 I CB 0.831 38.885 38.000 0.091 0.000 1.394 439 I HN 0.560 nan 8.210 nan 0.000 0.552 440 P HA -0.061 nan 4.420 nan 0.000 0.270 440 P C -0.941 176.260 177.300 -0.164 0.000 1.223 440 P CA 0.057 62.955 63.100 -0.336 0.000 0.785 440 P CB 0.182 31.519 31.700 -0.604 0.000 0.923 441 Y N -2.573 117.620 120.300 -0.177 0.000 3.001 441 Y HA -0.157 4.393 4.550 0.000 0.000 0.187 441 Y C -1.816 174.032 175.900 -0.088 0.000 1.462 441 Y CA -0.267 57.753 58.100 -0.134 0.000 0.936 441 Y CB -2.900 35.468 38.460 -0.152 0.000 1.337 441 Y HN 0.387 nan 8.280 nan 0.000 0.428 442 P HA 0.219 nan 4.420 nan 0.000 0.265 442 P C 1.159 178.477 177.300 0.031 0.000 1.193 442 P CA 1.892 65.003 63.100 0.017 0.000 0.765 442 P CB 0.877 32.572 31.700 -0.008 0.000 0.823 443 G N 1.620 110.435 108.800 0.026 0.000 2.179 443 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 443 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 443 G C 0.022 174.936 174.900 0.023 0.000 0.977 443 G CA -0.026 45.087 45.100 0.021 0.000 0.641 443 G HN 0.479 nan 8.290 nan 0.000 0.533 444 M N 1.812 121.432 119.600 0.032 0.000 2.383 444 M HA 0.477 4.958 4.480 0.000 0.000 0.325 444 M C 0.794 177.091 176.300 -0.004 0.000 1.092 444 M CA -0.265 55.043 55.300 0.014 0.000 0.961 444 M CB 1.979 34.589 32.600 0.017 0.000 1.672 444 M HN 0.326 nan 8.290 nan 0.000 0.438 445 T N -1.530 113.014 114.554 -0.018 0.000 2.849 445 T HA 0.243 4.593 4.350 0.000 0.000 0.284 445 T C 0.972 175.637 174.700 -0.058 0.000 1.004 445 T CA -0.747 61.340 62.100 -0.022 0.000 1.021 445 T CB 0.663 69.522 68.868 -0.015 0.000 1.013 445 T HN 0.592 nan 8.240 nan 0.000 0.527 446 N N 1.972 120.644 118.700 -0.047 0.000 2.060 446 N HA -0.069 4.672 4.740 0.000 0.000 0.195 446 N C -0.978 174.475 175.510 -0.095 0.000 1.028 446 N CA 1.413 54.419 53.050 -0.073 0.000 0.861 446 N CB -1.775 36.697 38.487 -0.026 0.000 1.029 446 N HN 0.563 nan 8.380 nan 0.000 0.428 447 P HA -0.072 nan 4.420 nan 0.000 0.215 447 P C 1.238 178.491 177.300 -0.078 0.000 1.157 447 P CA 1.245 64.305 63.100 -0.065 0.000 0.863 447 P CB -0.007 31.668 31.700 -0.042 0.000 0.787 448 E N -0.542 119.616 120.200 -0.070 0.000 2.085 448 E HA -0.135 4.215 4.350 0.000 0.000 0.194 448 E C 1.972 178.507 176.600 -0.108 0.000 0.994 448 E CA 1.184 57.545 56.400 -0.065 0.000 0.801 448 E CB -0.667 29.008 29.700 -0.041 0.000 0.743 448 E HN 0.035 nan 8.360 nan 0.000 0.453 449 V N 1.599 121.399 119.914 -0.190 0.000 2.261 449 V HA -0.273 3.847 4.120 0.000 0.000 0.246 449 V C 2.303 178.233 176.094 -0.272 0.000 1.047 449 V CA 1.612 63.697 62.300 -0.359 0.000 1.015 449 V CB -0.455 30.980 31.823 -0.646 0.000 0.642 449 V HN 0.275 nan 8.190 nan 0.000 0.446 450 I N -0.214 120.229 120.570 -0.211 0.000 2.194 450 I HA -0.378 3.792 4.170 0.000 0.000 0.246 450 I C 2.690 178.733 176.117 -0.123 0.000 1.093 450 I CA 2.183 63.385 61.300 -0.163 0.000 1.355 450 I CB -0.408 37.511 38.000 -0.135 0.000 1.046 450 I HN 0.422 nan 8.210 nan 0.000 0.413 451 Q N 0.893 120.631 119.800 -0.103 0.000 2.084 451 Q HA -0.199 4.142 4.340 0.000 0.000 0.202 451 Q C 1.984 177.936 176.000 -0.080 0.000 0.978 451 Q CA 1.485 57.239 55.803 -0.082 0.000 0.844 451 Q CB 0.045 28.744 28.738 -0.065 0.000 0.898 451 Q HN 0.520 nan 8.270 nan 0.000 0.426 452 N N 0.052 118.720 118.700 -0.053 0.000 2.270 452 N HA -0.090 4.650 4.740 0.000 0.000 0.181 452 N C 1.841 177.357 175.510 0.009 0.000 1.016 452 N CA 0.792 53.842 53.050 0.000 0.000 0.870 452 N CB 0.040 38.609 38.487 0.137 0.000 0.979 452 N HN 0.311 nan 8.380 nan 0.000 0.431 453 L N 1.417 122.637 121.223 -0.004 0.000 2.093 453 L HA -0.097 4.244 4.340 0.000 0.000 0.208 453 L C 2.050 178.926 176.870 0.010 0.000 1.085 453 L CA 1.064 55.931 54.840 0.046 0.000 0.755 453 L CB -0.282 41.793 42.059 0.027 0.000 0.904 453 L HN 0.135 nan 8.230 nan 0.000 0.435 454 E N -0.013 120.157 120.200 -0.049 0.000 2.268 454 E HA -0.159 4.191 4.350 0.000 0.000 0.195 454 E C 2.084 178.637 176.600 -0.079 0.000 0.995 454 E CA 0.534 56.897 56.400 -0.060 0.000 0.836 454 E CB 0.078 29.732 29.700 -0.077 0.000 0.763 454 E HN 0.449 nan 8.360 nan 0.000 0.491 455 R N -0.564 119.851 120.500 -0.141 0.000 2.276 455 R HA -0.001 4.339 4.340 0.000 0.000 0.203 455 R C 1.413 177.604 176.300 -0.183 0.000 1.017 455 R CA 0.634 56.586 56.100 -0.247 0.000 1.010 455 R CB 0.279 30.261 30.300 -0.530 0.000 0.900 455 R HN 0.264 nan 8.270 nan 0.000 0.469 456 G N -0.376 108.399 108.800 -0.042 0.000 2.213 456 G HA2 -0.265 3.695 3.960 0.000 0.000 0.236 456 G HA3 -0.265 3.695 3.960 0.000 0.000 0.236 456 G C -0.079 174.954 174.900 0.223 0.000 0.991 456 G CA -0.356 44.791 45.100 0.080 0.000 0.629 456 G HN 0.147 nan 8.290 nan 0.000 0.517 457 Y N 1.581 121.924 120.300 0.071 0.000 2.578 457 Y HA 0.583 5.133 4.550 0.000 0.000 0.339 457 Y C 1.381 177.341 175.900 0.100 0.000 1.231 457 Y CA -0.410 57.739 58.100 0.082 0.000 1.461 457 Y CB 0.402 38.899 38.460 0.061 0.000 1.323 457 Y HN 0.159 nan 8.280 nan 0.000 0.590 458 R N 1.315 121.973 120.500 0.263 0.000 2.950 458 R HA 0.364 4.705 4.340 0.000 0.000 0.253 458 R C -0.343 176.019 176.300 0.102 0.000 1.168 458 R CA -1.571 54.617 56.100 0.147 0.000 1.014 458 R CB 1.237 31.666 30.300 0.216 0.000 1.228 458 R HN 0.781 nan 8.270 nan 0.000 0.487 459 M N 1.351 120.875 119.600 -0.125 0.000 2.251 459 M HA 0.005 4.485 4.480 0.000 0.000 0.343 459 M C -0.357 175.988 176.300 0.075 0.000 1.245 459 M CA 0.142 55.348 55.300 -0.158 0.000 1.061 459 M CB 0.550 32.753 32.600 -0.663 0.000 1.723 459 M HN 0.158 nan 8.290 nan 0.000 0.449 460 V N 6.399 126.314 119.914 0.001 0.000 2.673 460 V HA 0.012 4.132 4.120 0.000 0.000 0.303 460 V C 0.519 176.551 176.094 -0.104 0.000 1.046 460 V CA 0.054 62.329 62.300 -0.042 0.000 1.126 460 V CB 0.348 32.126 31.823 -0.076 0.000 0.934 460 V HN 0.834 nan 8.190 nan 0.000 0.487 461 R N 5.647 125.937 120.500 -0.350 0.000 2.501 461 R HA 0.035 4.375 4.340 0.000 0.000 0.319 461 R C -2.051 174.101 176.300 -0.247 0.000 0.913 461 R CA -0.745 55.002 56.100 -0.588 0.000 1.104 461 R CB -0.323 29.519 30.300 -0.764 0.000 0.901 461 R HN 0.554 nan 8.270 nan 0.000 0.407 462 P HA -0.077 nan 4.420 nan 0.000 0.269 462 P C -0.634 176.615 177.300 -0.086 0.000 1.217 462 P CA 0.090 63.144 63.100 -0.077 0.000 0.783 462 P CB 0.572 32.256 31.700 -0.026 0.000 0.898 463 D N 1.271 121.636 120.400 -0.060 0.000 2.414 463 D HA 0.003 4.643 4.640 0.000 0.000 0.242 463 D C 0.405 176.685 176.300 -0.034 0.000 1.129 463 D CA 0.255 54.224 54.000 -0.052 0.000 0.885 463 D CB -0.183 40.594 40.800 -0.038 0.000 1.198 463 D HN 0.419 nan 8.370 nan 0.000 0.437 464 N N -0.370 118.307 118.700 -0.037 0.000 2.740 464 N HA -0.198 4.543 4.740 0.000 0.000 0.248 464 N C -0.719 174.780 175.510 -0.017 0.000 1.062 464 N CA 0.004 53.042 53.050 -0.021 0.000 0.704 464 N CB -1.333 37.153 38.487 -0.001 0.000 0.968 464 N HN 0.313 nan 8.380 nan 0.000 0.547 465 C N 1.132 120.410 119.300 -0.037 0.000 2.281 465 C HA 0.459 4.919 4.460 0.000 0.000 0.323 465 C C -2.047 172.923 174.990 -0.033 0.000 1.270 465 C CA -1.980 57.023 59.018 -0.025 0.000 1.559 465 C CB 0.059 27.786 27.740 -0.022 0.000 2.239 465 C HN 0.222 nan 8.230 nan 0.000 0.488 466 P HA 0.123 nan 4.420 nan 0.000 0.268 466 P C 0.513 177.789 177.300 -0.039 0.000 1.204 466 P CA 0.453 63.515 63.100 -0.063 0.000 0.768 466 P CB 0.645 32.279 31.700 -0.110 0.000 0.842 467 E N 2.523 122.702 120.200 -0.036 0.000 2.153 467 E HA -0.227 4.123 4.350 0.000 0.000 0.194 467 E C 1.325 177.937 176.600 0.020 0.000 0.988 467 E CA 1.609 58.026 56.400 0.027 0.000 0.811 467 E CB -0.303 29.402 29.700 0.009 0.000 0.746 467 E HN 0.486 nan 8.360 nan 0.000 0.466 468 E N -0.522 119.620 120.200 -0.097 0.000 2.097 468 E HA -0.220 4.131 4.350 0.000 0.000 0.196 468 E C 1.885 178.454 176.600 -0.051 0.000 1.000 468 E CA 1.280 57.578 56.400 -0.170 0.000 0.804 468 E CB -0.186 29.170 29.700 -0.573 0.000 0.740 468 E HN 0.221 nan 8.360 nan 0.000 0.454 469 L N -0.138 121.047 121.223 -0.062 0.000 2.072 469 L HA -0.131 4.209 4.340 0.000 0.000 0.205 469 L C 2.128 179.021 176.870 0.039 0.000 1.079 469 L CA 1.553 56.434 54.840 0.068 0.000 0.752 469 L CB -0.602 41.477 42.059 0.033 0.000 0.906 469 L HN 0.148 nan 8.230 nan 0.000 0.436 470 Y N -0.137 120.118 120.300 -0.076 0.000 2.224 470 Y HA -0.237 4.313 4.550 0.000 0.000 0.289 470 Y C 2.431 178.251 175.900 -0.132 0.000 1.146 470 Y CA 1.728 59.768 58.100 -0.100 0.000 1.182 470 Y CB -0.132 38.293 38.460 -0.058 0.000 0.983 470 Y HN 0.295 nan 8.280 nan 0.000 0.524 471 Q N -0.439 119.270 119.800 -0.152 0.000 2.224 471 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 471 Q C 2.301 178.163 176.000 -0.230 0.000 0.970 471 Q CA 0.989 56.665 55.803 -0.212 0.000 0.865 471 Q CB -0.565 28.151 28.738 -0.037 0.000 0.922 471 Q HN 0.496 nan 8.270 nan 0.000 0.445 472 L N 0.124 121.258 121.223 -0.148 0.000 2.056 472 L HA -0.075 4.265 4.340 0.000 0.000 0.207 472 L C 2.121 178.763 176.870 -0.379 0.000 1.078 472 L CA 1.460 56.215 54.840 -0.142 0.000 0.749 472 L CB -0.421 41.636 42.059 -0.003 0.000 0.901 472 L HN 0.157 nan 8.230 nan 0.000 0.433 473 M N -1.268 117.977 119.600 -0.592 0.000 2.149 473 M HA -0.226 4.254 4.480 0.000 0.000 0.261 473 M C 2.252 177.593 176.300 -1.598 0.000 1.064 473 M CA 1.622 56.227 55.300 -1.159 0.000 1.102 473 M CB -0.368 31.469 32.600 -1.272 0.000 1.369 473 M HN 0.145 nan 8.290 nan 0.000 0.408 474 R N 0.233 120.107 120.500 -1.043 0.000 2.148 474 R HA -0.025 4.315 4.340 0.000 0.000 0.227 474 R C 2.043 178.106 176.300 -0.395 0.000 1.103 474 R CA 0.991 56.702 56.100 -0.649 0.000 0.983 474 R CB -0.420 29.605 30.300 -0.458 0.000 0.874 474 R HN 0.407 nan 8.270 nan 0.000 0.451 475 L N -0.260 120.756 121.223 -0.346 0.000 2.201 475 L HA -0.162 4.178 4.340 0.000 0.000 0.212 475 L C 2.145 178.888 176.870 -0.212 0.000 1.105 475 L CA 0.681 55.404 54.840 -0.196 0.000 0.775 475 L CB -0.285 41.708 42.059 -0.111 0.000 0.913 475 L HN 0.297 nan 8.230 nan 0.000 0.440 476 C N -1.339 117.721 119.300 -0.401 0.000 2.481 476 C HA -0.066 4.394 4.460 0.000 0.000 0.275 476 C C 1.729 176.573 174.990 -0.244 0.000 1.419 476 C CA -0.223 58.589 59.018 -0.344 0.000 1.773 476 C CB -0.875 26.577 27.740 -0.479 0.000 1.862 476 C HN 0.657 nan 8.230 nan 0.000 0.530 477 W N 0.938 122.011 121.300 -0.379 0.000 3.123 477 W HA 0.290 4.950 4.660 0.000 0.000 0.383 477 W C 0.533 177.035 176.519 -0.028 0.000 1.102 477 W CA -1.065 55.868 57.345 -0.686 0.000 1.865 477 W CB -0.716 28.187 29.460 -0.928 0.000 1.111 477 W HN 0.147 nan 8.180 nan 0.000 0.621 478 K N 1.314 121.829 120.400 0.192 0.000 2.586 478 K HA -0.173 4.147 4.320 0.000 0.000 0.280 478 K C 1.290 178.080 176.600 0.315 0.000 0.972 478 K CA 0.472 56.877 56.287 0.196 0.000 1.040 478 K CB 1.080 33.640 32.500 0.101 0.000 0.870 478 K HN 0.044 nan 8.250 nan 0.000 0.497 479 E N 3.468 123.806 120.200 0.230 0.000 2.047 479 E HA -0.149 4.201 4.350 0.000 0.000 0.191 479 E C -0.135 176.547 176.600 0.137 0.000 0.987 479 E CA 1.467 57.986 56.400 0.198 0.000 0.799 479 E CB 0.246 30.023 29.700 0.129 0.000 0.752 479 E HN 0.362 nan 8.360 nan 0.000 0.449 480 R N 0.594 121.155 120.500 0.102 0.000 2.265 480 R HA 0.157 4.497 4.340 0.000 0.000 0.314 480 R C -1.854 174.492 176.300 0.077 0.000 1.053 480 R CA -1.449 54.692 56.100 0.068 0.000 0.931 480 R CB 0.696 31.021 30.300 0.041 0.000 1.024 480 R HN 0.138 nan 8.270 nan 0.000 0.457 481 P HA -0.264 nan 4.420 nan 0.000 0.216 481 P C 0.764 178.090 177.300 0.043 0.000 1.157 481 P CA 1.342 64.482 63.100 0.067 0.000 0.880 481 P CB 0.206 31.929 31.700 0.038 0.000 0.791 482 E N -0.863 119.350 120.200 0.021 0.000 2.478 482 E HA -0.146 4.204 4.350 0.000 0.000 0.198 482 E C 0.710 177.303 176.600 -0.012 0.000 1.046 482 E CA 0.978 57.379 56.400 0.001 0.000 0.870 482 E CB -0.938 28.760 29.700 -0.005 0.000 0.818 482 E HN 0.292 nan 8.360 nan 0.000 0.527 483 D N 1.004 121.404 120.400 0.001 0.000 2.348 483 D HA 0.050 4.690 4.640 0.000 0.000 0.211 483 D C 0.267 176.546 176.300 -0.034 0.000 0.998 483 D CA 0.176 54.166 54.000 -0.017 0.000 0.873 483 D CB 0.148 40.951 40.800 0.005 0.000 0.925 483 D HN 0.139 nan 8.370 nan 0.000 0.524 484 R N 1.662 122.155 120.500 -0.013 0.000 2.490 484 R HA 0.252 4.592 4.340 0.000 0.000 0.280 484 R C -2.071 174.171 176.300 -0.096 0.000 1.077 484 R CA -1.219 54.860 56.100 -0.035 0.000 1.065 484 R CB 0.354 30.668 30.300 0.024 0.000 1.003 484 R HN 0.041 nan 8.270 nan 0.000 0.470 485 P HA -0.009 nan 4.420 nan 0.000 0.274 485 P C -0.367 176.837 177.300 -0.160 0.000 1.260 485 P CA -0.350 62.647 63.100 -0.172 0.000 0.793 485 P CB 0.419 32.065 31.700 -0.089 0.000 1.048 486 T N -2.992 111.504 114.554 -0.097 0.000 2.899 486 T HA 0.265 4.615 4.350 0.000 0.000 0.284 486 T C 0.982 175.631 174.700 -0.085 0.000 1.004 486 T CA -0.253 61.805 62.100 -0.071 0.000 1.043 486 T CB -0.022 68.857 68.868 0.019 0.000 1.013 486 T HN 0.089 nan 8.240 nan 0.000 0.518 487 F N 0.328 120.266 119.950 -0.021 0.000 2.293 487 F HA 0.083 4.610 4.527 0.000 0.000 0.300 487 F C 2.275 178.022 175.800 -0.089 0.000 1.086 487 F CA 1.122 59.056 58.000 -0.110 0.000 1.375 487 F CB -0.513 38.396 39.000 -0.151 0.000 1.045 487 F HN 0.704 nan 8.300 nan 0.000 0.516 488 D N -1.140 119.344 120.400 0.139 0.000 2.144 488 D HA -0.257 4.383 4.640 0.000 0.000 0.200 488 D C 2.149 178.485 176.300 0.060 0.000 0.978 488 D CA 1.049 55.097 54.000 0.080 0.000 0.833 488 D CB -0.286 40.560 40.800 0.078 0.000 0.961 488 D HN 0.320 nan 8.370 nan 0.000 0.470 489 Y N 1.041 121.318 120.300 -0.039 0.000 2.097 489 Y HA -0.171 4.379 4.550 0.000 0.000 0.282 489 Y C 2.008 177.858 175.900 -0.084 0.000 1.152 489 Y CA 1.632 59.694 58.100 -0.063 0.000 1.136 489 Y CB -0.533 37.881 38.460 -0.078 0.000 0.975 489 Y HN -0.009 nan 8.280 nan 0.000 0.498 490 L N 0.174 121.323 121.223 -0.123 0.000 2.021 490 L HA -0.321 4.019 4.340 0.000 0.000 0.215 490 L C 2.810 179.557 176.870 -0.206 0.000 1.074 490 L CA 2.074 56.798 54.840 -0.192 0.000 0.760 490 L CB -0.777 41.231 42.059 -0.085 0.000 0.889 490 L HN 0.225 nan 8.230 nan 0.000 0.433 491 R N 0.019 120.445 120.500 -0.124 0.000 2.083 491 R HA -0.168 4.172 4.340 0.000 0.000 0.237 491 R C 2.443 178.658 176.300 -0.142 0.000 1.137 491 R CA 1.976 58.020 56.100 -0.094 0.000 0.951 491 R CB -0.145 30.128 30.300 -0.044 0.000 0.851 491 R HN 0.292 nan 8.270 nan 0.000 0.434 492 S N 0.082 115.670 115.700 -0.186 0.000 2.353 492 S HA -0.135 4.335 4.470 0.000 0.000 0.222 492 S C 1.993 176.410 174.600 -0.305 0.000 1.035 492 S CA 1.576 59.656 58.200 -0.200 0.000 1.025 492 S CB -0.280 62.802 63.200 -0.196 0.000 0.902 492 S HN 0.181 nan 8.310 nan 0.000 0.440 493 V N 2.074 121.676 119.914 -0.521 0.000 2.295 493 V HA -0.143 3.977 4.120 0.000 0.000 0.246 493 V C 2.192 177.805 176.094 -0.801 0.000 1.049 493 V CA 1.513 63.388 62.300 -0.708 0.000 1.024 493 V CB -0.762 30.532 31.823 -0.882 0.000 0.648 493 V HN 0.398 nan 8.190 nan 0.000 0.447 494 L N -0.463 120.452 121.223 -0.514 0.000 2.131 494 L HA -0.175 4.165 4.340 0.000 0.000 0.210 494 L C 2.528 179.370 176.870 -0.046 0.000 1.092 494 L CA 1.539 56.215 54.840 -0.274 0.000 0.759 494 L CB -0.504 41.519 42.059 -0.059 0.000 0.903 494 L HN 0.382 nan 8.230 nan 0.000 0.435 495 E N -0.326 119.848 120.200 -0.043 0.000 2.208 495 E HA -0.181 4.170 4.350 0.000 0.000 0.193 495 E C 1.542 178.206 176.600 0.106 0.000 0.988 495 E CA 0.659 57.121 56.400 0.104 0.000 0.828 495 E CB 0.134 29.870 29.700 0.061 0.000 0.763 495 E HN 0.429 nan 8.360 nan 0.000 0.478 496 D N 0.011 120.404 120.400 -0.012 0.000 2.123 496 D HA -0.118 4.522 4.640 0.000 0.000 0.200 496 D C 1.648 178.072 176.300 0.207 0.000 0.976 496 D CA 0.758 54.783 54.000 0.041 0.000 0.831 496 D CB -0.073 40.711 40.800 -0.026 0.000 0.974 496 D HN 0.104 nan 8.370 nan 0.000 0.469 497 F N 0.585 120.559 119.950 0.040 0.000 2.102 497 F HA -0.127 4.400 4.527 0.000 0.000 0.298 497 F C 2.252 178.104 175.800 0.086 0.000 1.105 497 F CA 0.201 58.230 58.000 0.049 0.000 1.239 497 F CB -1.416 37.616 39.000 0.053 0.000 0.991 497 F HN -0.051 nan 8.300 nan 0.000 0.474 498 F N 1.751 121.817 119.950 0.193 0.000 2.075 498 F HA -0.214 4.313 4.527 0.000 0.000 0.297 498 F C 2.679 178.524 175.800 0.075 0.000 1.113 498 F CA 2.334 60.398 58.000 0.108 0.000 1.218 498 F CB -1.189 37.855 39.000 0.072 0.000 0.984 498 F HN 0.024 nan 8.300 nan 0.000 0.472 499 T N -1.309 113.075 114.554 -0.283 0.000 3.072 499 T HA 0.131 4.482 4.350 0.000 0.000 0.266 499 T C 1.921 176.501 174.700 -0.200 0.000 1.127 499 T CA 0.713 62.578 62.100 -0.393 0.000 1.107 499 T CB -0.816 67.951 68.868 -0.168 0.000 0.910 499 T HN 0.327 nan 8.240 nan 0.000 0.513 500 A N 2.174 124.947 122.820 -0.079 0.000 1.855 500 A HA 0.203 4.523 4.320 0.000 0.000 0.213 500 A C 1.925 179.472 177.584 -0.062 0.000 1.195 500 A CA 1.171 53.187 52.037 -0.034 0.000 0.610 500 A CB -1.231 17.792 19.000 0.038 0.000 0.837 500 A HN 0.721 nan 8.150 nan 0.000 0.444 501 T N 0.000 114.521 114.554 -0.055 0.000 3.816 501 T HA 0.000 4.350 4.350 0.000 0.000 0.228 501 T CA 0.000 62.072 62.100 -0.046 0.000 1.349 501 T CB 0.000 68.871 68.868 0.005 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658