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 1fpu_1_A DATA FIRST_RESID 225 DATA SEQUENCE MDPSSPNYDK WEMERTDITM KHKLGGGQYG EVYEGVWKKY SLTVAVKTLK DATA SEQUENCE EDTMEVEEFL KEAAVMKEIK HPNLVQLLGV CTREPPFYII TEFMTYGNLL DATA SEQUENCE DYLRECNRQE VSAVVLLYMA TQISSAMEYL EKKNFIHRDL AARNCLVGEN DATA SEQUENCE HLVKVADFGL SRLMTGDTYT AHAGAKFPIK WTAPESLAYN KFSIKSDVWA DATA SEQUENCE FGVLLWEIAT YGMSPYPGID LSQVYELLEK DYRMERPEGC PEKVYELMRA DATA SEQUENCE CWQWNPSDRP SFAEIHQAFE TMFQE 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 225 M HA 0.000 nan 4.480 nan 0.000 0.227 225 M C 0.000 176.463 176.300 0.271 0.000 1.140 225 M CA 0.000 55.374 55.300 0.123 0.000 0.988 225 M CB 0.000 32.637 32.600 0.062 0.000 1.302 226 D N 1.810 122.342 120.400 0.218 0.000 2.308 226 D HA 0.505 5.145 4.640 0.000 0.000 0.251 226 D C -1.809 174.575 176.300 0.139 0.000 1.127 226 D CA -1.596 52.498 54.000 0.157 0.000 0.876 226 D CB 0.527 41.372 40.800 0.074 0.000 1.176 226 D HN 0.550 nan 8.370 nan 0.000 0.446 227 P HA -0.066 nan 4.420 nan 0.000 0.223 227 P C 0.173 177.342 177.300 -0.219 0.000 1.144 227 P CA 0.586 63.330 63.100 -0.593 0.000 0.783 227 P CB 0.249 31.616 31.700 -0.554 0.000 0.771 228 S N 0.137 115.790 115.700 -0.078 0.000 2.592 228 S HA 0.567 5.037 4.470 0.000 0.000 0.305 228 S C 0.566 175.182 174.600 0.026 0.000 1.118 228 S CA 0.170 58.354 58.200 -0.027 0.000 1.075 228 S CB -0.434 62.754 63.200 -0.020 0.000 1.107 228 S HN 0.434 nan 8.310 nan 0.000 0.503 229 S N 1.811 117.538 115.700 0.046 0.000 2.756 229 S HA 0.629 5.099 4.470 0.000 0.000 0.295 229 S C -2.371 172.280 174.600 0.085 0.000 0.945 229 S CA -0.637 57.605 58.200 0.070 0.000 0.838 229 S CB -0.556 62.701 63.200 0.095 0.000 1.042 229 S HN 0.505 nan 8.310 nan 0.000 0.467 230 P HA 0.690 nan 4.420 nan 0.000 0.271 230 P C 0.698 178.041 177.300 0.071 0.000 1.216 230 P CA 1.622 64.758 63.100 0.059 0.000 0.776 230 P CB -0.213 31.511 31.700 0.039 0.000 0.881 231 N N -0.770 117.975 118.700 0.075 0.000 2.747 231 N HA -0.218 4.522 4.740 0.000 0.000 0.249 231 N C 0.123 175.676 175.510 0.072 0.000 1.107 231 N CA 1.034 54.122 53.050 0.063 0.000 0.707 231 N CB -2.705 35.800 38.487 0.032 0.000 1.054 231 N HN 0.973 nan 8.380 nan 0.000 0.555 232 Y N 1.248 121.554 120.300 0.009 0.000 2.702 232 Y HA 0.383 4.934 4.550 0.001 0.000 0.336 232 Y C 0.279 176.185 175.900 0.010 0.000 1.235 232 Y CA 0.755 58.859 58.100 0.006 0.000 1.492 232 Y CB 0.919 39.377 38.460 -0.003 0.000 1.308 232 Y HN 0.488 nan 8.280 nan 0.000 0.589 233 D N 5.819 125.729 120.400 -0.817 0.000 2.542 233 D HA 0.110 4.750 4.640 0.000 0.000 0.252 233 D C 0.186 175.982 176.300 -0.840 0.000 1.222 233 D CA -0.580 53.083 54.000 -0.561 0.000 0.895 233 D CB 1.281 41.956 40.800 -0.208 0.000 1.207 233 D HN 0.830 nan 8.370 nan 0.000 0.558 234 K N 2.066 122.059 120.400 -0.678 0.000 2.280 234 K HA -0.103 4.217 4.320 0.000 0.000 0.202 234 K C 1.172 177.560 176.600 -0.355 0.000 1.047 234 K CA 0.796 56.810 56.287 -0.456 0.000 0.942 234 K CB -0.070 32.252 32.500 -0.298 0.000 0.739 234 K HN 0.380 nan 8.250 nan 0.000 0.457 235 W N 2.279 123.492 121.300 -0.146 0.000 2.584 235 W HA 0.073 4.734 4.660 0.001 0.000 0.264 235 W C 0.414 176.864 176.519 -0.115 0.000 1.264 235 W CA -0.515 56.767 57.345 -0.106 0.000 1.306 235 W CB 0.202 29.600 29.460 -0.104 0.000 1.110 235 W HN -0.067 nan 8.180 nan 0.000 0.606 236 E N 1.667 121.889 120.200 0.036 0.000 2.384 236 E HA 0.101 4.451 4.350 0.000 0.000 0.266 236 E C 0.220 176.830 176.600 0.017 0.000 1.012 236 E CA 0.466 56.862 56.400 -0.006 0.000 0.901 236 E CB 0.465 30.119 29.700 -0.077 0.000 0.967 236 E HN 0.223 nan 8.360 nan 0.000 0.435 237 M N -0.213 119.410 119.600 0.039 0.000 2.704 237 M HA 0.471 4.952 4.480 0.000 0.000 0.284 237 M C -0.561 175.783 176.300 0.073 0.000 1.275 237 M CA -0.970 54.378 55.300 0.080 0.000 0.811 237 M CB 2.149 34.802 32.600 0.089 0.000 1.741 237 M HN 0.167 nan 8.290 nan 0.000 0.458 238 E N 0.751 121.017 120.200 0.111 0.000 2.200 238 E HA 0.315 4.665 4.350 0.000 0.000 0.283 238 E C 0.298 176.962 176.600 0.106 0.000 1.015 238 E CA -0.357 56.097 56.400 0.090 0.000 0.819 238 E CB 1.212 30.970 29.700 0.098 0.000 1.081 238 E HN 0.747 nan 8.360 nan 0.000 0.397 239 R N 1.883 122.418 120.500 0.059 0.000 2.119 239 R HA -0.146 4.194 4.340 0.000 0.000 0.246 239 R C 1.750 178.129 176.300 0.133 0.000 1.146 239 R CA 2.060 58.213 56.100 0.090 0.000 0.962 239 R CB -0.418 29.851 30.300 -0.053 0.000 0.863 239 R HN 0.517 nan 8.270 nan 0.000 0.442 240 T N 0.890 115.501 114.554 0.095 0.000 2.996 240 T HA -0.107 4.244 4.350 0.000 0.000 0.271 240 T C 0.658 175.436 174.700 0.129 0.000 1.126 240 T CA 1.460 63.617 62.100 0.094 0.000 1.103 240 T CB -0.224 68.685 68.868 0.068 0.000 0.870 240 T HN 0.250 nan 8.240 nan 0.000 0.528 241 D N 0.137 120.644 120.400 0.178 0.000 2.347 241 D HA 0.178 4.818 4.640 0.000 0.000 0.215 241 D C 0.259 176.749 176.300 0.317 0.000 0.976 241 D CA 0.480 54.640 54.000 0.266 0.000 0.884 241 D CB 0.171 41.203 40.800 0.386 0.000 0.915 241 D HN 0.410 nan 8.370 nan 0.000 0.526 242 I N -0.043 120.658 120.570 0.219 0.000 2.509 242 I HA 0.214 4.385 4.170 0.000 0.000 0.293 242 I C -0.250 175.931 176.117 0.107 0.000 1.020 242 I CA -0.597 60.803 61.300 0.167 0.000 1.088 242 I CB 2.342 40.398 38.000 0.093 0.000 1.267 242 I HN -0.354 nan 8.210 nan 0.000 0.430 243 T N 6.483 121.080 114.554 0.071 0.000 2.749 243 T HA 0.430 4.780 4.350 0.000 0.000 0.287 243 T C 0.049 174.737 174.700 -0.021 0.000 0.970 243 T CA -0.565 61.550 62.100 0.026 0.000 0.980 243 T CB 0.655 69.534 68.868 0.018 0.000 0.924 243 T HN 0.248 nan 8.240 nan 0.000 0.456 244 M N 3.840 123.414 119.600 -0.045 0.000 2.216 244 M HA 0.405 4.885 4.480 0.000 0.000 0.356 244 M C 0.559 176.805 176.300 -0.091 0.000 1.205 244 M CA -0.371 54.870 55.300 -0.098 0.000 1.122 244 M CB 1.069 33.571 32.600 -0.163 0.000 1.571 244 M HN 0.485 nan 8.290 nan 0.000 0.464 245 K N 1.395 121.757 120.400 -0.063 0.000 2.989 245 K HA 0.479 4.799 4.320 0.000 0.000 0.260 245 K C -0.110 176.497 176.600 0.012 0.000 0.982 245 K CA -0.416 55.784 56.287 -0.144 0.000 1.553 245 K CB 0.204 32.632 32.500 -0.119 0.000 3.152 245 K HN 0.538 nan 8.250 nan 0.000 0.970 246 H N 1.184 120.366 119.070 0.186 0.000 2.771 246 H HA 0.334 4.890 4.556 0.001 0.000 0.367 246 H C -0.198 175.172 175.328 0.070 0.000 1.172 246 H CA -0.727 55.459 56.048 0.229 0.000 1.186 246 H CB 0.898 30.716 29.762 0.093 0.000 1.790 246 H HN 0.180 nan 8.280 nan 0.000 0.556 247 K N 0.748 121.067 120.400 -0.136 0.000 2.505 247 K HA 0.009 4.329 4.320 0.000 0.000 0.272 247 K C -0.017 176.535 176.600 -0.080 0.000 0.963 247 K CA 0.232 56.278 56.287 -0.401 0.000 0.932 247 K CB 0.306 32.544 32.500 -0.438 0.000 0.924 247 K HN 0.285 nan 8.250 nan 0.000 0.520 248 L N 1.877 123.084 121.223 -0.026 0.000 2.261 248 L HA 0.117 4.457 4.340 0.000 0.000 0.289 248 L C 1.523 178.459 176.870 0.110 0.000 1.059 248 L CA -0.208 54.700 54.840 0.113 0.000 0.816 248 L CB 1.065 43.231 42.059 0.179 0.000 1.191 248 L HN 0.916 nan 8.230 nan 0.000 0.431 249 G N 2.541 111.385 108.800 0.074 0.000 2.559 249 G HA2 -0.095 3.865 3.960 0.000 0.000 0.216 249 G HA3 -0.095 3.865 3.960 0.000 0.000 0.216 249 G C 0.896 175.788 174.900 -0.013 0.000 1.126 249 G CA 0.209 45.320 45.100 0.018 0.000 0.778 249 G HN 0.723 nan 8.290 nan 0.000 0.543 250 G N -0.284 108.543 108.800 0.046 0.000 2.367 250 G HA2 0.448 4.408 3.960 0.000 0.000 0.282 250 G HA3 0.448 4.408 3.960 0.000 0.000 0.282 250 G C 1.319 176.042 174.900 -0.296 0.000 1.140 250 G CA 0.260 45.354 45.100 -0.009 0.000 1.088 250 G HN 1.147 nan 8.290 nan 0.000 0.431 251 G N 1.707 110.372 108.800 -0.225 0.000 2.284 251 G HA2 -0.351 3.609 3.960 0.000 0.000 0.268 251 G HA3 -0.351 3.609 3.960 0.000 0.000 0.268 251 G C 0.567 175.209 174.900 -0.431 0.000 0.980 251 G CA 0.622 45.542 45.100 -0.300 0.000 0.631 251 G HN 1.343 nan 8.290 nan 0.000 0.548 252 Q N -2.116 117.370 119.800 -0.523 0.000 3.106 252 Q HA -0.224 4.117 4.340 0.000 0.000 0.048 252 Q C -0.048 175.670 176.000 -0.470 0.000 1.640 252 Q CA 1.273 56.837 55.803 -0.399 0.000 0.307 252 Q CB -0.692 27.936 28.738 -0.183 0.000 0.588 252 Q HN 0.756 nan 8.270 nan 0.000 0.322 253 Y N 1.321 121.542 120.300 -0.130 0.000 2.495 253 Y HA 0.273 4.824 4.550 0.001 0.000 0.293 253 Y C 1.690 177.541 175.900 -0.081 0.000 1.186 253 Y CA 0.623 58.648 58.100 -0.125 0.000 1.266 253 Y CB 0.376 38.704 38.460 -0.219 0.000 1.101 253 Y HN 0.986 nan 8.280 nan 0.000 0.517 254 G N 0.640 109.441 108.800 0.002 0.000 2.596 254 G HA2 -0.269 3.691 3.960 0.000 0.000 0.258 254 G HA3 -0.269 3.691 3.960 0.000 0.000 0.258 254 G C 0.306 175.182 174.900 -0.040 0.000 1.207 254 G CA -0.099 44.995 45.100 -0.010 0.000 0.954 254 G HN 0.233 nan 8.290 nan 0.000 0.551 255 E N 1.201 121.414 120.200 0.022 0.000 2.354 255 E HA 0.400 4.750 4.350 0.000 0.000 0.260 255 E C -0.075 176.593 176.600 0.113 0.000 1.405 255 E CA 0.148 56.587 56.400 0.065 0.000 1.728 255 E CB 0.538 30.327 29.700 0.148 0.000 1.471 255 E HN 0.381 nan 8.360 nan 0.000 0.441 256 V N 1.673 121.566 119.914 -0.035 0.000 2.417 256 V HA 0.305 4.425 4.120 0.000 0.000 0.291 256 V C -0.602 175.438 176.094 -0.089 0.000 1.024 256 V CA -0.741 61.579 62.300 0.032 0.000 0.861 256 V CB 0.564 32.382 31.823 -0.008 0.000 0.985 256 V HN 0.149 nan 8.190 nan 0.000 0.436 257 Y N 1.431 121.718 120.300 -0.022 0.000 2.587 257 Y HA 0.521 5.071 4.550 0.000 0.000 0.337 257 Y C 0.387 176.261 175.900 -0.042 0.000 1.065 257 Y CA -1.338 56.751 58.100 -0.018 0.000 1.126 257 Y CB 1.244 39.679 38.460 -0.041 0.000 1.279 257 Y HN 0.669 nan 8.280 nan 0.000 0.489 258 E N 0.621 120.890 120.200 0.115 0.000 2.283 258 E HA 0.586 4.937 4.350 0.000 0.000 0.278 258 E C -0.460 176.114 176.600 -0.044 0.000 1.027 258 E CA -0.315 56.067 56.400 -0.030 0.000 0.843 258 E CB 0.773 30.396 29.700 -0.129 0.000 1.062 258 E HN 0.860 nan 8.360 nan 0.000 0.401 259 G N 1.568 110.315 108.800 -0.088 0.000 2.766 259 G HA2 0.539 4.499 3.960 0.000 0.000 0.288 259 G HA3 0.539 4.499 3.960 0.000 0.000 0.288 259 G C -1.420 173.449 174.900 -0.052 0.000 1.408 259 G CA -0.617 44.441 45.100 -0.071 0.000 0.852 259 G HN 0.449 nan 8.290 nan 0.000 0.487 260 V N -0.328 119.589 119.914 0.005 0.000 2.656 260 V HA 0.453 4.574 4.120 0.000 0.000 0.307 260 V C -1.270 174.943 176.094 0.199 0.000 1.051 260 V CA -0.743 61.600 62.300 0.072 0.000 0.893 260 V CB 2.217 34.065 31.823 0.042 0.000 0.999 260 V HN 0.710 nan 8.190 nan 0.000 0.426 261 W N 4.982 126.302 121.300 0.033 0.000 2.120 261 W HA 0.438 5.098 4.660 0.000 0.000 0.371 261 W C 1.183 177.764 176.519 0.104 0.000 0.865 261 W CA -1.605 55.787 57.345 0.079 0.000 1.529 261 W CB 0.079 29.594 29.460 0.091 0.000 1.623 261 W HN 0.740 nan 8.180 nan 0.000 0.325 262 K N 2.447 122.997 120.400 0.250 0.000 2.056 262 K HA -0.375 3.945 4.320 0.000 0.000 0.225 262 K C 1.902 178.488 176.600 -0.024 0.000 1.053 262 K CA 2.805 59.146 56.287 0.091 0.000 0.966 262 K CB -0.094 32.455 32.500 0.082 0.000 0.735 262 K HN 0.276 nan 8.250 nan 0.000 0.455 263 K N -0.339 119.986 120.400 -0.125 0.000 2.066 263 K HA -0.234 4.086 4.320 0.000 0.000 0.221 263 K C 1.988 178.330 176.600 -0.430 0.000 1.056 263 K CA 2.364 58.453 56.287 -0.330 0.000 0.950 263 K CB -0.346 31.863 32.500 -0.484 0.000 0.726 263 K HN 0.282 nan 8.250 nan 0.000 0.456 264 Y N -0.133 119.929 120.300 -0.397 0.000 2.458 264 Y HA 0.180 4.730 4.550 0.000 0.000 0.256 264 Y C 0.561 176.407 175.900 -0.090 0.000 1.159 264 Y CA -0.273 57.681 58.100 -0.243 0.000 1.261 264 Y CB 0.482 38.765 38.460 -0.295 0.000 1.119 264 Y HN -0.047 nan 8.280 nan 0.000 0.524 265 S N 0.627 116.368 115.700 0.068 0.000 3.587 265 S HA -0.207 4.263 4.470 0.000 0.000 0.337 265 S C -0.020 174.643 174.600 0.106 0.000 1.119 265 S CA 0.257 58.498 58.200 0.068 0.000 0.976 265 S CB -1.748 61.465 63.200 0.022 0.000 0.922 265 S HN 0.361 nan 8.310 nan 0.000 0.503 266 L N 1.465 122.800 121.223 0.187 0.000 2.307 266 L HA 0.332 4.673 4.340 0.000 0.000 0.282 266 L C 0.758 177.714 176.870 0.144 0.000 1.051 266 L CA -0.300 54.651 54.840 0.186 0.000 0.804 266 L CB 1.336 43.562 42.059 0.279 0.000 1.197 266 L HN 0.103 nan 8.230 nan 0.000 0.431 267 T N 3.274 117.861 114.554 0.054 0.000 2.869 267 T HA 0.435 4.785 4.350 0.000 0.000 0.295 267 T C -0.108 174.602 174.700 0.018 0.000 0.987 267 T CA -0.409 61.653 62.100 -0.063 0.000 1.109 267 T CB 1.236 69.947 68.868 -0.261 0.000 0.932 267 T HN 0.432 nan 8.240 nan 0.000 0.518 268 V N -0.515 119.394 119.914 -0.008 0.000 3.160 268 V HA 1.010 5.130 4.120 0.000 0.000 0.310 268 V C -0.708 175.425 176.094 0.066 0.000 1.181 268 V CA -1.664 60.672 62.300 0.060 0.000 1.047 268 V CB 1.664 33.478 31.823 -0.016 0.000 1.068 268 V HN 0.992 nan 8.190 nan 0.000 0.441 269 A N 1.049 123.924 122.820 0.092 0.000 2.304 269 A HA 0.861 5.182 4.320 0.000 0.000 0.323 269 A C -0.714 176.858 177.584 -0.021 0.000 1.195 269 A CA -0.639 51.442 52.037 0.074 0.000 0.826 269 A CB 1.360 20.395 19.000 0.059 0.000 1.184 269 A HN 1.478 nan 8.150 nan 0.000 0.496 270 V N 3.368 123.263 119.914 -0.032 0.000 2.380 270 V HA 0.302 4.423 4.120 0.000 0.000 0.286 270 V C 0.073 176.168 176.094 0.002 0.000 1.015 270 V CA -0.684 61.558 62.300 -0.096 0.000 0.834 270 V CB 1.322 32.961 31.823 -0.307 0.000 1.009 270 V HN 0.936 nan 8.190 nan 0.000 0.428 271 K N 3.170 123.614 120.400 0.074 0.000 2.276 271 K HA 0.571 4.891 4.320 0.000 0.000 0.283 271 K C -0.165 176.620 176.600 0.308 0.000 1.044 271 K CA -0.060 56.345 56.287 0.197 0.000 0.944 271 K CB 0.934 33.570 32.500 0.227 0.000 1.012 271 K HN 0.751 nan 8.250 nan 0.000 0.472 272 T N 3.516 118.233 114.554 0.272 0.000 2.927 272 T HA 0.609 4.959 4.350 0.000 0.000 0.286 272 T C -1.095 173.598 174.700 -0.012 0.000 1.040 272 T CA -0.843 61.392 62.100 0.225 0.000 1.010 272 T CB 1.175 70.163 68.868 0.200 0.000 1.177 272 T HN 0.615 nan 8.240 nan 0.000 0.546 273 L N -0.343 120.758 121.223 -0.204 0.000 2.751 273 L HA 0.638 4.978 4.340 0.000 0.000 0.261 273 L C -0.192 176.467 176.870 -0.352 0.000 0.927 273 L CA -0.102 54.501 54.840 -0.395 0.000 0.968 273 L CB 0.589 42.072 42.059 -0.960 0.000 1.432 273 L HN 0.756 nan 8.230 nan 0.000 0.439 274 K N 2.178 122.427 120.400 -0.252 0.000 2.631 274 K HA 0.621 4.941 4.320 0.000 0.000 0.200 274 K C 0.926 177.391 176.600 -0.225 0.000 1.481 274 K CA 0.889 57.017 56.287 -0.265 0.000 1.087 274 K CB 0.267 32.671 32.500 -0.160 0.000 1.502 274 K HN 0.721 nan 8.250 nan 0.000 0.560 275 E N 0.407 120.514 120.200 -0.155 0.000 2.514 275 E HA 0.258 4.608 4.350 0.000 0.000 0.215 275 E C 1.010 177.548 176.600 -0.103 0.000 0.946 275 E CA 0.727 57.056 56.400 -0.118 0.000 1.038 275 E CB -0.193 29.460 29.700 -0.078 0.000 1.069 275 E HN 0.728 nan 8.360 nan 0.000 0.503 276 D N 0.871 121.206 120.400 -0.109 0.000 2.767 276 D HA 0.434 5.075 4.640 0.000 0.000 0.231 276 D C 1.483 177.733 176.300 -0.084 0.000 1.105 276 D CA 0.595 54.547 54.000 -0.080 0.000 1.024 276 D CB -1.327 39.433 40.800 -0.067 0.000 1.123 276 D HN 0.511 nan 8.370 nan 0.000 0.470 277 T N -0.984 113.521 114.554 -0.082 0.000 2.760 277 T HA -0.060 4.290 4.350 0.000 0.000 0.269 277 T C 2.493 177.176 174.700 -0.028 0.000 1.047 277 T CA 3.573 65.632 62.100 -0.068 0.000 1.139 277 T CB -0.632 68.201 68.868 -0.060 0.000 0.855 277 T HN 0.881 nan 8.240 nan 0.000 0.471 278 M N 0.863 120.451 119.600 -0.020 0.000 2.202 278 M HA 0.261 4.741 4.480 0.000 0.000 0.262 278 M C 2.339 178.652 176.300 0.021 0.000 1.063 278 M CA 2.708 58.007 55.300 -0.002 0.000 1.097 278 M CB -2.090 30.506 32.600 -0.007 0.000 1.382 278 M HN 0.829 nan 8.290 nan 0.000 0.413 279 E N -0.322 119.895 120.200 0.029 0.000 2.051 279 E HA 0.093 4.444 4.350 0.000 0.000 0.189 279 E C 2.180 178.870 176.600 0.150 0.000 0.979 279 E CA 1.455 57.907 56.400 0.086 0.000 0.803 279 E CB -1.363 28.397 29.700 0.100 0.000 0.761 279 E HN 0.793 nan 8.360 nan 0.000 0.451 280 V N 1.609 121.607 119.914 0.139 0.000 2.352 280 V HA -0.457 3.663 4.120 0.000 0.000 0.247 280 V C 2.610 178.849 176.094 0.241 0.000 1.073 280 V CA 2.888 65.333 62.300 0.242 0.000 1.104 280 V CB -0.643 31.279 31.823 0.165 0.000 0.847 280 V HN 0.710 nan 8.190 nan 0.000 0.472 281 E N -0.554 119.730 120.200 0.141 0.000 2.051 281 E HA -0.249 4.101 4.350 0.000 0.000 0.192 281 E C 2.194 178.845 176.600 0.086 0.000 0.991 281 E CA 1.993 58.450 56.400 0.095 0.000 0.799 281 E CB -0.163 29.571 29.700 0.056 0.000 0.748 281 E HN 0.717 nan 8.360 nan 0.000 0.449 282 E N -0.444 119.812 120.200 0.094 0.000 2.107 282 E HA -0.099 4.251 4.350 0.000 0.000 0.191 282 E C 1.863 178.523 176.600 0.101 0.000 0.982 282 E CA 0.566 57.007 56.400 0.070 0.000 0.809 282 E CB -0.538 29.197 29.700 0.058 0.000 0.756 282 E HN 0.243 nan 8.360 nan 0.000 0.459 283 F N -0.262 119.709 119.950 0.035 0.000 2.234 283 F HA -0.072 4.456 4.527 0.001 0.000 0.299 283 F C 1.571 177.380 175.800 0.015 0.000 1.087 283 F CA 0.790 58.820 58.000 0.050 0.000 1.340 283 F CB 0.083 39.160 39.000 0.129 0.000 1.031 283 F HN 0.084 nan 8.300 nan 0.000 0.500 284 L N 0.840 122.117 121.223 0.089 0.000 2.270 284 L HA 0.051 4.391 4.340 0.000 0.000 0.210 284 L C 2.629 179.437 176.870 -0.104 0.000 1.104 284 L CA 1.868 56.680 54.840 -0.046 0.000 0.804 284 L CB -1.249 40.823 42.059 0.022 0.000 0.937 284 L HN 0.107 nan 8.230 nan 0.000 0.450 285 K N -0.525 119.833 120.400 -0.069 0.000 2.288 285 K HA -0.117 4.204 4.320 0.000 0.000 0.201 285 K C 1.984 178.508 176.600 -0.127 0.000 1.048 285 K CA 1.403 57.640 56.287 -0.083 0.000 0.956 285 K CB -0.582 31.884 32.500 -0.058 0.000 0.746 285 K HN 0.519 nan 8.250 nan 0.000 0.461 286 E N -0.213 119.885 120.200 -0.171 0.000 2.028 286 E HA -0.051 4.299 4.350 0.000 0.000 0.190 286 E C 2.395 178.841 176.600 -0.256 0.000 0.984 286 E CA 0.877 57.149 56.400 -0.213 0.000 0.800 286 E CB -0.157 29.384 29.700 -0.266 0.000 0.758 286 E HN 0.501 nan 8.360 nan 0.000 0.448 287 A N 1.449 124.069 122.820 -0.334 0.000 1.892 287 A HA -0.213 4.107 4.320 0.000 0.000 0.218 287 A C 2.402 179.824 177.584 -0.270 0.000 1.188 287 A CA 2.203 54.036 52.037 -0.340 0.000 0.631 287 A CB -0.904 17.886 19.000 -0.350 0.000 0.822 287 A HN 0.417 nan 8.150 nan 0.000 0.447 288 A N -0.754 121.950 122.820 -0.193 0.000 1.933 288 A HA -0.003 4.317 4.320 0.000 0.000 0.218 288 A C 2.236 179.759 177.584 -0.102 0.000 1.175 288 A CA 1.833 53.791 52.037 -0.131 0.000 0.628 288 A CB -0.913 18.036 19.000 -0.085 0.000 0.814 288 A HN 0.430 nan 8.150 nan 0.000 0.444 289 V N -0.123 119.733 119.914 -0.097 0.000 2.343 289 V HA -0.300 3.820 4.120 0.000 0.000 0.247 289 V C 2.576 178.654 176.094 -0.026 0.000 1.051 289 V CA 2.200 64.491 62.300 -0.015 0.000 1.036 289 V CB -0.707 31.096 31.823 -0.034 0.000 0.654 289 V HN 0.586 nan 8.190 nan 0.000 0.451 290 M N -0.762 118.745 119.600 -0.154 0.000 2.460 290 M HA -0.148 4.332 4.480 0.000 0.000 0.263 290 M C 2.029 178.129 176.300 -0.333 0.000 1.071 290 M CA 1.504 56.666 55.300 -0.229 0.000 1.096 290 M CB -0.365 32.058 32.600 -0.296 0.000 1.408 290 M HN 0.254 nan 8.290 nan 0.000 0.463 291 K N -0.105 120.085 120.400 -0.350 0.000 2.296 291 K HA -0.045 4.275 4.320 0.000 0.000 0.200 291 K C 1.367 177.941 176.600 -0.044 0.000 1.048 291 K CA 0.588 56.643 56.287 -0.388 0.000 0.966 291 K CB 0.190 32.504 32.500 -0.311 0.000 0.754 291 K HN 0.218 nan 8.250 nan 0.000 0.466 292 E N 0.822 121.021 120.200 -0.001 0.000 2.489 292 E HA 0.053 4.403 4.350 0.000 0.000 0.193 292 E C 0.577 177.167 176.600 -0.016 0.000 1.057 292 E CA 0.313 56.758 56.400 0.074 0.000 0.866 292 E CB 0.083 29.913 29.700 0.217 0.000 0.916 292 E HN 0.433 nan 8.360 nan 0.000 0.500 293 I N -3.178 117.368 120.570 -0.041 0.000 2.545 293 I HA 0.746 4.917 4.170 0.000 0.000 0.292 293 I C -0.460 175.659 176.117 0.005 0.000 1.040 293 I CA -1.123 60.163 61.300 -0.023 0.000 1.068 293 I CB 1.946 39.901 38.000 -0.074 0.000 1.251 293 I HN -0.317 nan 8.210 nan 0.000 0.424 294 K N 3.006 123.419 120.400 0.023 0.000 2.553 294 K HA 0.754 5.074 4.320 0.000 0.000 0.250 294 K C -1.915 174.464 176.600 -0.368 0.000 0.953 294 K CA -0.694 55.535 56.287 -0.096 0.000 0.800 294 K CB 1.423 33.921 32.500 -0.004 0.000 1.243 294 K HN 1.045 nan 8.250 nan 0.000 0.435 295 H N 2.070 120.866 119.070 -0.456 0.000 3.094 295 H HA 0.435 4.991 4.556 0.000 0.000 0.335 295 H C -2.201 172.943 175.328 -0.306 0.000 1.254 295 H CA -0.895 54.813 56.048 -0.567 0.000 1.240 295 H CB 2.812 32.040 29.762 -0.890 0.000 1.936 295 H HN 0.380 nan 8.280 nan 0.000 0.536 296 P HA -0.079 nan 4.420 nan 0.000 0.225 296 P C -0.093 177.160 177.300 -0.079 0.000 1.148 296 P CA 0.940 63.883 63.100 -0.262 0.000 0.779 296 P CB 0.433 31.944 31.700 -0.315 0.000 0.780 297 N N -0.284 118.520 118.700 0.172 0.000 2.275 297 N HA 0.216 4.956 4.740 0.000 0.000 0.236 297 N C -0.044 175.468 175.510 0.003 0.000 1.154 297 N CA 0.044 53.151 53.050 0.094 0.000 0.866 297 N CB 0.871 39.407 38.487 0.081 0.000 1.093 297 N HN 0.255 nan 8.380 nan 0.000 0.515 298 L N 0.771 121.988 121.223 -0.010 0.000 2.362 298 L HA 0.367 4.707 4.340 0.000 0.000 0.275 298 L C 0.202 177.035 176.870 -0.062 0.000 0.998 298 L CA -0.910 53.892 54.840 -0.063 0.000 0.820 298 L CB 2.914 44.923 42.059 -0.084 0.000 1.270 298 L HN -0.216 nan 8.230 nan 0.000 0.415 299 V N 4.176 124.051 119.914 -0.065 0.000 2.583 299 V HA -0.127 3.993 4.120 0.000 0.000 0.302 299 V C 0.469 176.521 176.094 -0.069 0.000 1.033 299 V CA 0.402 62.667 62.300 -0.058 0.000 1.194 299 V CB 1.006 32.804 31.823 -0.043 0.000 0.879 299 V HN 0.893 nan 8.190 nan 0.000 0.482 300 Q N 5.538 125.304 119.800 -0.057 0.000 2.296 300 Q HA 0.254 4.594 4.340 0.000 0.000 0.263 300 Q C -0.455 175.502 176.000 -0.072 0.000 1.026 300 Q CA -0.694 55.077 55.803 -0.053 0.000 0.912 300 Q CB 1.082 29.808 28.738 -0.020 0.000 1.198 300 Q HN 0.796 nan 8.270 nan 0.000 0.407 301 L N 4.827 125.971 121.223 -0.131 0.000 2.416 301 L HA 0.066 4.406 4.340 0.000 0.000 0.272 301 L C -0.182 176.640 176.870 -0.081 0.000 1.161 301 L CA 0.656 55.368 54.840 -0.213 0.000 0.845 301 L CB 0.593 42.362 42.059 -0.483 0.000 1.119 301 L HN 0.907 nan 8.230 nan 0.000 0.464 302 L N 4.139 125.316 121.223 -0.076 0.000 2.467 302 L HA 0.533 4.873 4.340 0.000 0.000 0.213 302 L C 0.908 177.802 176.870 0.040 0.000 1.053 302 L CA 0.373 55.200 54.840 -0.022 0.000 0.847 302 L CB 0.061 41.981 42.059 -0.232 0.000 1.075 302 L HN 0.829 nan 8.230 nan 0.000 0.479 303 G N -0.294 108.483 108.800 -0.039 0.000 2.466 303 G HA2 0.468 4.429 3.960 0.000 0.000 0.291 303 G HA3 0.468 4.429 3.960 0.000 0.000 0.291 303 G C -1.798 173.088 174.900 -0.024 0.000 1.460 303 G CA -0.000 45.132 45.100 0.053 0.000 0.791 303 G HN -0.123 nan 8.290 nan 0.000 0.505 304 V N -3.856 116.074 119.914 0.027 0.000 3.141 304 V HA 0.858 4.978 4.120 0.000 0.000 0.312 304 V C -0.410 175.699 176.094 0.025 0.000 1.157 304 V CA -1.092 61.207 62.300 -0.001 0.000 1.041 304 V CB 1.705 33.489 31.823 -0.066 0.000 1.071 304 V HN 1.236 nan 8.190 nan 0.000 0.441 305 C N 1.865 121.184 119.300 0.031 0.000 3.498 305 C HA 0.734 5.195 4.460 0.000 0.000 0.218 305 C C 1.071 175.997 174.990 -0.106 0.000 1.284 305 C CA 0.493 59.502 59.018 -0.014 0.000 1.343 305 C CB -0.334 27.386 27.740 -0.034 0.000 1.825 305 C HN 1.225 nan 8.230 nan 0.000 0.518 306 T N -0.728 113.683 114.554 -0.237 0.000 3.264 306 T HA 0.518 4.868 4.350 0.000 0.000 0.257 306 T C 1.303 175.743 174.700 -0.434 0.000 0.976 306 T CA 0.911 62.656 62.100 -0.591 0.000 0.908 306 T CB 0.083 68.686 68.868 -0.443 0.000 1.082 306 T HN 0.698 nan 8.240 nan 0.000 0.567 307 R N 0.418 120.820 120.500 -0.163 0.000 1.850 307 R HA 0.830 5.170 4.340 0.000 0.000 0.152 307 R C 1.337 177.730 176.300 0.154 0.000 2.001 307 R CA 0.967 57.060 56.100 -0.012 0.000 1.578 307 R CB -1.150 29.142 30.300 -0.013 0.000 1.261 307 R HN 0.678 nan 8.270 nan 0.000 0.478 308 E N 1.811 122.080 120.200 0.115 0.000 2.451 308 E HA 0.307 4.657 4.350 0.000 0.000 0.256 308 E C -1.591 175.125 176.600 0.194 0.000 1.294 308 E CA -0.335 56.130 56.400 0.108 0.000 1.005 308 E CB -0.803 28.910 29.700 0.022 0.000 0.990 308 E HN 0.461 nan 8.360 nan 0.000 0.505 309 P HA -0.062 nan 4.420 nan 0.000 0.211 309 P C -1.819 175.337 177.300 -0.240 0.000 0.969 309 P CA 0.803 63.805 63.100 -0.163 0.000 0.938 309 P CB -1.192 30.421 31.700 -0.144 0.000 0.603 310 P HA -0.130 nan 4.420 nan 0.000 0.198 310 P C -0.437 176.800 177.300 -0.105 0.000 0.910 310 P CA 0.992 63.981 63.100 -0.186 0.000 1.202 310 P CB -1.387 30.219 31.700 -0.158 0.000 1.231 311 F N 2.085 121.944 119.950 -0.153 0.000 2.518 311 F HA 0.163 4.691 4.527 0.001 0.000 0.359 311 F C 1.265 177.221 175.800 0.261 0.000 1.118 311 F CA -0.196 57.787 58.000 -0.029 0.000 1.287 311 F CB 0.429 39.404 39.000 -0.042 0.000 1.132 311 F HN 0.230 nan 8.300 nan 0.000 0.587 312 Y N 2.272 122.787 120.300 0.359 0.000 2.605 312 Y HA 0.661 5.211 4.550 0.000 0.000 0.343 312 Y C -0.217 175.822 175.900 0.232 0.000 1.036 312 Y CA -1.414 56.847 58.100 0.267 0.000 1.065 312 Y CB 2.856 41.381 38.460 0.108 0.000 1.288 312 Y HN 0.226 nan 8.280 nan 0.000 0.481 313 I N 3.360 124.103 120.570 0.289 0.000 2.590 313 I HA 0.186 4.357 4.170 0.000 0.000 0.283 313 I C -1.532 174.574 176.117 -0.018 0.000 1.154 313 I CA -0.461 60.862 61.300 0.039 0.000 1.067 313 I CB 1.497 39.433 38.000 -0.106 0.000 1.243 313 I HN 0.335 nan 8.210 nan 0.000 0.451 314 I N 5.396 125.922 120.570 -0.073 0.000 2.365 314 I HA 0.464 4.634 4.170 0.000 0.000 0.291 314 I C 0.527 176.560 176.117 -0.140 0.000 1.004 314 I CA 0.194 61.415 61.300 -0.132 0.000 1.311 314 I CB 1.572 39.433 38.000 -0.231 0.000 1.401 314 I HN 0.390 nan 8.210 nan 0.000 0.491 315 T N 4.271 118.763 114.554 -0.103 0.000 2.916 315 T HA 0.388 4.739 4.350 0.000 0.000 0.292 315 T C -0.537 174.142 174.700 -0.035 0.000 1.064 315 T CA -0.831 61.222 62.100 -0.079 0.000 1.011 315 T CB 1.413 70.244 68.868 -0.061 0.000 1.152 315 T HN 0.694 nan 8.240 nan 0.000 0.510 316 E N 0.770 120.961 120.200 -0.015 0.000 2.408 316 E HA 0.304 4.654 4.350 0.000 0.000 0.259 316 E C -0.970 175.671 176.600 0.068 0.000 1.110 316 E CA -0.480 55.942 56.400 0.036 0.000 0.929 316 E CB 0.516 30.230 29.700 0.022 0.000 0.971 316 E HN 0.387 nan 8.360 nan 0.000 0.438 317 F N 1.983 121.910 119.950 -0.038 0.000 2.420 317 F HA 0.321 4.848 4.527 0.000 0.000 0.342 317 F C -0.534 175.236 175.800 -0.049 0.000 1.113 317 F CA -1.119 56.850 58.000 -0.051 0.000 1.059 317 F CB 1.272 40.246 39.000 -0.044 0.000 1.128 317 F HN 0.331 nan 8.300 nan 0.000 0.475 318 M N 6.401 125.570 119.600 -0.719 0.000 2.061 318 M HA 0.137 4.617 4.480 0.000 0.000 0.346 318 M C 1.216 177.131 176.300 -0.641 0.000 1.112 318 M CA -0.149 54.870 55.300 -0.470 0.000 1.021 318 M CB 1.004 33.423 32.600 -0.302 0.000 1.530 318 M HN 0.750 nan 8.290 nan 0.000 0.437 319 T N 1.921 116.266 114.554 -0.349 0.000 2.653 319 T HA -0.229 4.121 4.350 0.000 0.000 0.267 319 T C 1.060 175.506 174.700 -0.423 0.000 1.037 319 T CA 2.191 64.093 62.100 -0.330 0.000 1.159 319 T CB -0.337 68.233 68.868 -0.496 0.000 0.859 319 T HN 0.605 nan 8.240 nan 0.000 0.449 320 Y N 1.244 121.495 120.300 -0.083 0.000 2.493 320 Y HA 0.418 4.969 4.550 0.000 0.000 0.275 320 Y C 1.686 177.587 175.900 0.002 0.000 1.183 320 Y CA -0.264 57.832 58.100 -0.006 0.000 1.258 320 Y CB -0.173 38.274 38.460 -0.023 0.000 1.108 320 Y HN 0.471 nan 8.280 nan 0.000 0.521 321 G N 1.665 110.456 108.800 -0.014 0.000 2.698 321 G HA2 -0.302 3.658 3.960 0.000 0.000 0.233 321 G HA3 -0.302 3.658 3.960 0.000 0.000 0.233 321 G C -0.255 174.700 174.900 0.092 0.000 1.352 321 G CA -0.408 44.708 45.100 0.028 0.000 0.879 321 G HN 0.498 nan 8.290 nan 0.000 0.567 322 N N -0.036 118.771 118.700 0.178 0.000 2.453 322 N HA 0.205 4.945 4.740 0.000 0.000 0.253 322 N C 1.477 177.120 175.510 0.222 0.000 1.252 322 N CA 0.212 53.406 53.050 0.239 0.000 0.917 322 N CB 1.482 40.164 38.487 0.326 0.000 1.117 322 N HN 0.998 nan 8.380 nan 0.000 0.442 323 L N 1.395 122.735 121.223 0.196 0.000 2.141 323 L HA -0.085 4.256 4.340 0.000 0.000 0.209 323 L C 2.154 179.165 176.870 0.235 0.000 1.094 323 L CA 1.084 56.043 54.840 0.199 0.000 0.763 323 L CB -0.760 41.370 42.059 0.119 0.000 0.908 323 L HN 0.718 nan 8.230 nan 0.000 0.437 324 L N -0.349 120.998 121.223 0.206 0.000 1.976 324 L HA -0.207 4.133 4.340 0.000 0.000 0.209 324 L C 2.104 179.083 176.870 0.181 0.000 1.071 324 L CA 2.052 57.007 54.840 0.191 0.000 0.746 324 L CB -1.003 41.165 42.059 0.183 0.000 0.890 324 L HN 0.311 nan 8.230 nan 0.000 0.432 325 D N -1.676 118.831 120.400 0.178 0.000 2.117 325 D HA -0.252 4.389 4.640 0.000 0.000 0.197 325 D C 2.041 178.438 176.300 0.161 0.000 0.987 325 D CA 1.537 55.627 54.000 0.150 0.000 0.829 325 D CB -0.365 40.518 40.800 0.139 0.000 0.961 325 D HN 0.464 nan 8.370 nan 0.000 0.460 326 Y N 1.680 122.042 120.300 0.104 0.000 2.114 326 Y HA -0.223 4.327 4.550 0.001 0.000 0.282 326 Y C 2.263 178.217 175.900 0.089 0.000 1.165 326 Y CA 1.431 59.587 58.100 0.093 0.000 1.148 326 Y CB -0.525 37.991 38.460 0.094 0.000 0.972 326 Y HN -0.087 nan 8.280 nan 0.000 0.504 327 L N -0.280 121.007 121.223 0.106 0.000 2.083 327 L HA -0.232 4.109 4.340 0.000 0.000 0.209 327 L C 2.523 179.434 176.870 0.068 0.000 1.083 327 L CA 1.589 56.473 54.840 0.074 0.000 0.752 327 L CB -0.436 41.701 42.059 0.130 0.000 0.899 327 L HN 0.171 nan 8.230 nan 0.000 0.433 328 R N -0.195 120.339 120.500 0.058 0.000 2.193 328 R HA -0.079 4.262 4.340 0.000 0.000 0.213 328 R C 1.298 177.585 176.300 -0.021 0.000 1.055 328 R CA 0.840 56.964 56.100 0.040 0.000 0.995 328 R CB 0.031 30.369 30.300 0.064 0.000 0.893 328 R HN 0.427 nan 8.270 nan 0.000 0.459 329 E N -0.147 120.016 120.200 -0.061 0.000 2.526 329 E HA 0.037 4.387 4.350 0.000 0.000 0.208 329 E C 0.265 176.769 176.600 -0.161 0.000 0.997 329 E CA -0.342 56.010 56.400 -0.080 0.000 0.961 329 E CB 0.533 30.218 29.700 -0.024 0.000 1.030 329 E HN 0.316 nan 8.360 nan 0.000 0.483 330 C N -0.068 119.070 119.300 -0.270 0.000 2.480 330 C HA 0.301 4.762 4.460 0.000 0.000 0.358 330 C C 0.674 175.548 174.990 -0.193 0.000 1.309 330 C CA -1.029 57.787 59.018 -0.337 0.000 2.465 330 C CB -0.012 27.398 27.740 -0.550 0.000 2.379 330 C HN 0.337 nan 8.230 nan 0.000 0.642 331 N N 0.843 119.456 118.700 -0.146 0.000 2.401 331 N HA 0.211 4.952 4.740 0.000 0.000 0.255 331 N C 1.093 176.548 175.510 -0.092 0.000 1.110 331 N CA -0.569 52.424 53.050 -0.095 0.000 0.949 331 N CB 0.414 38.874 38.487 -0.045 0.000 1.110 331 N HN 0.632 nan 8.380 nan 0.000 0.490 332 R N 1.627 122.039 120.500 -0.148 0.000 2.285 332 R HA -0.067 4.273 4.340 0.000 0.000 0.213 332 R C 1.235 177.501 176.300 -0.057 0.000 1.068 332 R CA 0.667 56.670 56.100 -0.161 0.000 1.004 332 R CB 0.117 30.177 30.300 -0.401 0.000 0.873 332 R HN 0.713 nan 8.270 nan 0.000 0.467 333 Q N 0.325 120.099 119.800 -0.045 0.000 2.245 333 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 333 Q C 1.688 177.697 176.000 0.015 0.000 0.955 333 Q CA 1.021 56.815 55.803 -0.014 0.000 0.870 333 Q CB 0.258 28.987 28.738 -0.016 0.000 0.945 333 Q HN 0.486 nan 8.270 nan 0.000 0.461 334 E N 0.255 120.469 120.200 0.024 0.000 2.042 334 E HA -0.036 4.314 4.350 0.000 0.000 0.189 334 E C 0.211 176.836 176.600 0.042 0.000 0.974 334 E CA 0.393 56.832 56.400 0.065 0.000 0.806 334 E CB 0.585 30.342 29.700 0.096 0.000 0.769 334 E HN -0.023 nan 8.360 nan 0.000 0.451 335 V N 3.711 123.640 119.914 0.025 0.000 1.973 335 V HA 0.042 4.162 4.120 0.000 0.000 0.255 335 V C 0.383 176.529 176.094 0.087 0.000 1.605 335 V CA 0.002 62.298 62.300 -0.007 0.000 1.542 335 V CB -0.648 31.213 31.823 0.063 0.000 1.504 335 V HN 0.239 nan 8.190 nan 0.000 0.505 336 S N 2.367 118.092 115.700 0.042 0.000 2.652 336 S HA 0.574 5.045 4.470 0.000 0.000 0.267 336 S C 1.742 176.376 174.600 0.056 0.000 1.201 336 S CA 0.015 58.258 58.200 0.073 0.000 0.996 336 S CB 1.296 64.521 63.200 0.041 0.000 1.054 336 S HN 0.597 nan 8.310 nan 0.000 0.561 337 A N 0.129 122.982 122.820 0.055 0.000 1.927 337 A HA -0.094 4.226 4.320 0.000 0.000 0.220 337 A C 2.252 179.866 177.584 0.050 0.000 1.185 337 A CA 2.002 54.060 52.037 0.036 0.000 0.639 337 A CB -1.419 17.600 19.000 0.032 0.000 0.820 337 A HN 1.043 nan 8.150 nan 0.000 0.451 338 V N -0.475 119.473 119.914 0.056 0.000 2.548 338 V HA -0.136 3.984 4.120 0.000 0.000 0.249 338 V C 2.322 178.523 176.094 0.178 0.000 1.055 338 V CA 2.113 64.472 62.300 0.098 0.000 1.065 338 V CB -0.199 31.640 31.823 0.027 0.000 0.681 338 V HN 0.328 nan 8.190 nan 0.000 0.462 339 V N 0.047 120.017 119.914 0.093 0.000 2.453 339 V HA -0.170 3.951 4.120 0.000 0.000 0.247 339 V C 2.350 178.486 176.094 0.069 0.000 1.048 339 V CA 1.960 64.305 62.300 0.075 0.000 1.049 339 V CB -0.433 31.284 31.823 -0.178 0.000 0.672 339 V HN 0.484 nan 8.190 nan 0.000 0.457 340 L N -0.689 120.536 121.223 0.002 0.000 2.056 340 L HA -0.168 4.172 4.340 0.000 0.000 0.207 340 L C 2.444 179.301 176.870 -0.022 0.000 1.078 340 L CA 1.287 56.087 54.840 -0.067 0.000 0.749 340 L CB -0.569 41.398 42.059 -0.154 0.000 0.901 340 L HN 0.338 nan 8.230 nan 0.000 0.433 341 L N -1.091 120.184 121.223 0.086 0.000 2.093 341 L HA -0.256 4.084 4.340 0.000 0.000 0.208 341 L C 2.520 179.454 176.870 0.107 0.000 1.085 341 L CA 1.624 56.556 54.840 0.153 0.000 0.755 341 L CB -0.641 41.608 42.059 0.316 0.000 0.904 341 L HN 0.169 nan 8.230 nan 0.000 0.435 342 Y N -0.154 120.181 120.300 0.058 0.000 2.181 342 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 342 Y C 2.309 178.109 175.900 -0.167 0.000 1.146 342 Y CA 2.020 60.044 58.100 -0.127 0.000 1.164 342 Y CB -0.399 38.102 38.460 0.068 0.000 0.982 342 Y HN 0.214 nan 8.280 nan 0.000 0.515 343 M N -0.519 118.949 119.600 -0.221 0.000 2.159 343 M HA -0.176 4.305 4.480 0.000 0.000 0.263 343 M C 2.406 178.527 176.300 -0.298 0.000 1.063 343 M CA 1.742 56.860 55.300 -0.304 0.000 1.110 343 M CB -0.509 31.996 32.600 -0.158 0.000 1.374 343 M HN 0.376 nan 8.290 nan 0.000 0.411 344 A N -0.359 122.267 122.820 -0.323 0.000 1.968 344 A HA -0.099 4.221 4.320 0.000 0.000 0.217 344 A C 2.159 179.419 177.584 -0.540 0.000 1.169 344 A CA 1.852 53.615 52.037 -0.457 0.000 0.638 344 A CB -0.918 17.660 19.000 -0.704 0.000 0.812 344 A HN 0.427 nan 8.150 nan 0.000 0.446 345 T N 0.094 114.341 114.554 -0.511 0.000 2.777 345 T HA -0.153 4.198 4.350 0.000 0.000 0.266 345 T C 2.054 176.675 174.700 -0.131 0.000 1.040 345 T CA 1.672 63.590 62.100 -0.303 0.000 1.141 345 T CB -0.232 68.466 68.868 -0.283 0.000 0.868 345 T HN 0.624 nan 8.240 nan 0.000 0.444 346 Q N 0.256 119.900 119.800 -0.260 0.000 2.084 346 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 346 Q C 2.340 178.260 176.000 -0.133 0.000 0.978 346 Q CA 1.276 56.954 55.803 -0.209 0.000 0.844 346 Q CB -0.367 28.153 28.738 -0.364 0.000 0.898 346 Q HN 0.510 nan 8.270 nan 0.000 0.426 347 I N 0.790 121.288 120.570 -0.120 0.000 2.179 347 I HA -0.275 3.895 4.170 0.000 0.000 0.242 347 I C 2.583 178.637 176.117 -0.105 0.000 1.088 347 I CA 1.353 62.620 61.300 -0.056 0.000 1.357 347 I CB -0.394 37.658 38.000 0.086 0.000 1.051 347 I HN 0.229 nan 8.210 nan 0.000 0.409 348 S N -0.664 115.004 115.700 -0.053 0.000 2.419 348 S HA -0.195 4.275 4.470 0.000 0.000 0.233 348 S C 2.093 176.564 174.600 -0.215 0.000 1.016 348 S CA 1.477 59.551 58.200 -0.210 0.000 0.974 348 S CB -0.513 62.710 63.200 0.038 0.000 0.786 348 S HN 0.423 nan 8.310 nan 0.000 0.492 349 S N 1.954 117.547 115.700 -0.178 0.000 2.355 349 S HA 0.075 4.545 4.470 0.000 0.000 0.222 349 S C 2.191 176.525 174.600 -0.444 0.000 1.031 349 S CA 1.104 59.066 58.200 -0.398 0.000 0.993 349 S CB -0.945 62.152 63.200 -0.171 0.000 0.859 349 S HN 0.781 nan 8.310 nan 0.000 0.453 350 A N 1.910 124.441 122.820 -0.482 0.000 1.908 350 A HA -0.065 4.255 4.320 0.000 0.000 0.218 350 A C 2.225 179.491 177.584 -0.530 0.000 1.181 350 A CA 1.780 53.367 52.037 -0.750 0.000 0.627 350 A CB -0.593 18.158 19.000 -0.415 0.000 0.818 350 A HN 0.554 nan 8.150 nan 0.000 0.445 351 M N -0.618 118.641 119.600 -0.568 0.000 2.254 351 M HA -0.074 4.406 4.480 0.000 0.000 0.265 351 M C 1.967 177.901 176.300 -0.609 0.000 1.066 351 M CA 1.601 56.405 55.300 -0.827 0.000 1.123 351 M CB -1.329 30.220 32.600 -1.751 0.000 1.388 351 M HN 0.748 nan 8.290 nan 0.000 0.425 352 E N -0.279 119.691 120.200 -0.383 0.000 2.106 352 E HA -0.243 4.108 4.350 0.000 0.000 0.192 352 E C 2.081 178.619 176.600 -0.104 0.000 0.984 352 E CA 1.061 57.384 56.400 -0.128 0.000 0.806 352 E CB -0.263 29.368 29.700 -0.115 0.000 0.750 352 E HN 0.485 nan 8.360 nan 0.000 0.458 353 Y N 0.676 120.794 120.300 -0.304 0.000 2.145 353 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 353 Y C 1.921 177.691 175.900 -0.217 0.000 1.145 353 Y CA 1.359 59.312 58.100 -0.246 0.000 1.148 353 Y CB -0.304 37.929 38.460 -0.379 0.000 0.981 353 Y HN 0.109 nan 8.280 nan 0.000 0.507 354 L N 1.057 122.120 121.223 -0.267 0.000 2.141 354 L HA -0.158 4.182 4.340 0.000 0.000 0.209 354 L C 2.498 179.287 176.870 -0.135 0.000 1.094 354 L CA 2.060 56.741 54.840 -0.265 0.000 0.763 354 L CB -1.117 40.876 42.059 -0.110 0.000 0.908 354 L HN 0.468 nan 8.230 nan 0.000 0.437 355 E N -0.489 119.664 120.200 -0.078 0.000 2.072 355 E HA -0.277 4.074 4.350 0.000 0.000 0.191 355 E C 2.259 178.853 176.600 -0.010 0.000 0.985 355 E CA 1.221 57.647 56.400 0.044 0.000 0.801 355 E CB -0.014 29.776 29.700 0.148 0.000 0.750 355 E HN 0.376 nan 8.360 nan 0.000 0.452 356 K N 0.507 120.856 120.400 -0.086 0.000 2.057 356 K HA -0.188 4.132 4.320 0.000 0.000 0.207 356 K C 1.999 178.521 176.600 -0.129 0.000 1.049 356 K CA 1.423 57.652 56.287 -0.098 0.000 0.931 356 K CB 0.028 32.454 32.500 -0.124 0.000 0.714 356 K HN -0.134 nan 8.250 nan 0.000 0.440 357 K N 0.846 121.092 120.400 -0.256 0.000 2.486 357 K HA 0.002 4.322 4.320 0.000 0.000 0.194 357 K C -0.060 176.636 176.600 0.160 0.000 1.033 357 K CA 0.442 56.602 56.287 -0.212 0.000 1.004 357 K CB 0.117 32.197 32.500 -0.701 0.000 0.798 357 K HN 0.253 nan 8.250 nan 0.000 0.495 358 N N -0.400 118.372 118.700 0.119 0.000 2.776 358 N HA -0.214 4.526 4.740 0.000 0.000 0.250 358 N C -1.189 174.454 175.510 0.223 0.000 1.112 358 N CA 0.799 53.937 53.050 0.145 0.000 0.733 358 N CB -1.375 37.166 38.487 0.090 0.000 1.097 358 N HN 0.051 nan 8.380 nan 0.000 0.558 359 F N 0.848 120.757 119.950 -0.069 0.000 2.399 359 F HA 0.552 5.079 4.527 0.000 0.000 0.334 359 F C 1.165 176.962 175.800 -0.005 0.000 1.097 359 F CA -0.629 57.340 58.000 -0.053 0.000 1.076 359 F CB 0.909 39.858 39.000 -0.084 0.000 1.162 359 F HN -0.131 nan 8.300 nan 0.000 0.495 360 I N 3.548 124.189 120.570 0.119 0.000 2.412 360 I HA 0.181 4.352 4.170 0.000 0.000 0.296 360 I C 0.960 177.155 176.117 0.130 0.000 0.987 360 I CA -0.542 60.841 61.300 0.139 0.000 1.180 360 I CB 1.727 39.789 38.000 0.104 0.000 1.340 360 I HN 0.648 nan 8.210 nan 0.000 0.455 361 H N 6.096 125.229 119.070 0.104 0.000 2.344 361 H HA 0.142 4.698 4.556 0.000 0.000 0.307 361 H C 1.060 176.428 175.328 0.066 0.000 1.057 361 H CA 1.484 57.575 56.048 0.070 0.000 1.373 361 H CB 0.536 30.334 29.762 0.060 0.000 1.421 361 H HN 0.628 nan 8.280 nan 0.000 0.532 362 R N -0.791 119.915 120.500 0.343 0.000 3.749 362 R HA -0.178 4.162 4.340 0.000 0.000 0.476 362 R C -0.489 176.018 176.300 0.345 0.000 0.814 362 R CA 1.368 57.631 56.100 0.272 0.000 1.494 362 R CB -1.393 28.899 30.300 -0.015 0.000 2.164 362 R HN 0.338 nan 8.270 nan 0.000 0.473 363 D N 0.167 120.877 120.400 0.516 0.000 3.078 363 D HA 0.150 4.791 4.640 0.000 0.000 0.363 363 D C -1.211 175.192 176.300 0.171 0.000 1.391 363 D CA -0.399 53.809 54.000 0.346 0.000 0.754 363 D CB 0.376 41.351 40.800 0.292 0.000 1.238 363 D HN 0.024 nan 8.370 nan 0.000 0.500 364 L N 1.686 122.922 121.223 0.023 0.000 2.418 364 L HA 0.659 4.999 4.340 0.000 0.000 0.274 364 L C -0.447 176.425 176.870 0.003 0.000 1.135 364 L CA 0.299 55.022 54.840 -0.196 0.000 0.870 364 L CB 0.322 42.340 42.059 -0.069 0.000 1.154 364 L HN 0.253 nan 8.230 nan 0.000 0.462 365 A N 3.879 126.658 122.820 -0.068 0.000 2.583 365 A HA 0.657 4.978 4.320 0.000 0.000 0.292 365 A C 0.445 178.038 177.584 0.016 0.000 1.045 365 A CA -0.154 51.851 52.037 -0.054 0.000 0.672 365 A CB 0.168 18.798 19.000 -0.617 0.000 1.283 365 A HN 1.034 nan 8.150 nan 0.000 0.419 366 A N 0.945 123.846 122.820 0.135 0.000 1.940 366 A HA -0.168 4.152 4.320 0.000 0.000 0.219 366 A C 1.925 179.585 177.584 0.126 0.000 1.176 366 A CA 2.114 54.230 52.037 0.131 0.000 0.631 366 A CB -0.680 18.432 19.000 0.187 0.000 0.814 366 A HN 1.190 nan 8.150 nan 0.000 0.446 367 R N -0.841 119.723 120.500 0.106 0.000 2.249 367 R HA -0.050 4.291 4.340 0.000 0.000 0.230 367 R C 0.694 177.167 176.300 0.289 0.000 1.121 367 R CA 1.528 57.735 56.100 0.177 0.000 0.997 367 R CB -0.488 29.881 30.300 0.114 0.000 0.867 367 R HN 0.350 nan 8.270 nan 0.000 0.465 368 N N -0.031 118.730 118.700 0.102 0.000 2.230 368 N HA 0.104 4.844 4.740 0.000 0.000 0.202 368 N C -0.665 174.754 175.510 -0.152 0.000 1.119 368 N CA -0.003 52.980 53.050 -0.112 0.000 0.851 368 N CB 0.447 38.833 38.487 -0.169 0.000 0.990 368 N HN 0.162 nan 8.380 nan 0.000 0.497 369 C N 0.608 119.934 119.300 0.044 0.000 2.399 369 C HA 0.589 5.049 4.460 0.000 0.000 0.348 369 C C -0.063 175.002 174.990 0.125 0.000 1.183 369 C CA -0.791 58.244 59.018 0.028 0.000 2.023 369 C CB 1.207 28.950 27.740 0.005 0.000 2.361 369 C HN 0.101 nan 8.230 nan 0.000 0.521 370 L N 1.703 122.963 121.223 0.063 0.000 2.341 370 L HA 0.759 5.100 4.340 0.000 0.000 0.267 370 L C -0.409 176.434 176.870 -0.045 0.000 1.009 370 L CA -0.295 54.571 54.840 0.044 0.000 0.819 370 L CB 1.952 44.030 42.059 0.031 0.000 1.323 370 L HN 0.479 nan 8.230 nan 0.000 0.425 371 V N 1.486 121.350 119.914 -0.084 0.000 2.495 371 V HA 0.887 5.007 4.120 0.000 0.000 0.298 371 V C 0.410 176.465 176.094 -0.064 0.000 1.031 371 V CA -0.457 61.747 62.300 -0.160 0.000 0.871 371 V CB 1.250 32.785 31.823 -0.480 0.000 0.988 371 V HN 0.870 nan 8.190 nan 0.000 0.432 372 G N 2.318 111.103 108.800 -0.026 0.000 2.990 372 G HA2 0.578 4.539 3.960 0.000 0.000 0.208 372 G HA3 0.578 4.539 3.960 0.000 0.000 0.208 372 G C -0.721 174.277 174.900 0.163 0.000 1.334 372 G CA -0.479 44.637 45.100 0.027 0.000 1.024 372 G HN 0.600 nan 8.290 nan 0.000 0.574 373 E N 0.353 120.618 120.200 0.107 0.000 2.383 373 E HA 0.215 4.565 4.350 0.000 0.000 0.264 373 E C 0.189 176.820 176.600 0.052 0.000 1.050 373 E CA 0.064 56.552 56.400 0.146 0.000 0.896 373 E CB 0.253 30.001 29.700 0.079 0.000 0.982 373 E HN 0.425 nan 8.360 nan 0.000 0.424 374 N N 3.130 121.798 118.700 -0.053 0.000 2.747 374 N HA -0.252 4.489 4.740 0.000 0.000 0.249 374 N C -0.922 174.563 175.510 -0.041 0.000 1.107 374 N CA 1.183 54.152 53.050 -0.135 0.000 0.707 374 N CB -1.985 36.510 38.487 0.013 0.000 1.054 374 N HN 0.825 nan 8.380 nan 0.000 0.555 375 H N -2.342 116.805 119.070 0.128 0.000 2.791 375 H HA -0.172 4.384 4.556 0.000 0.000 0.302 375 H C 0.575 175.932 175.328 0.047 0.000 1.198 375 H CA 0.740 56.842 56.048 0.091 0.000 1.145 375 H CB -1.116 28.786 29.762 0.234 0.000 1.385 375 H HN 0.432 nan 8.280 nan 0.000 0.409 376 L N 1.380 122.653 121.223 0.083 0.000 2.367 376 L HA 0.357 4.697 4.340 0.000 0.000 0.275 376 L C 0.020 176.840 176.870 -0.083 0.000 1.129 376 L CA -0.263 54.576 54.840 -0.001 0.000 0.839 376 L CB 0.579 42.649 42.059 0.018 0.000 1.133 376 L HN 0.067 nan 8.230 nan 0.000 0.453 377 V N 5.277 125.100 119.914 -0.151 0.000 2.604 377 V HA 0.459 4.579 4.120 0.000 0.000 0.305 377 V C -0.555 175.472 176.094 -0.112 0.000 1.043 377 V CA -0.786 61.431 62.300 -0.138 0.000 0.888 377 V CB 2.191 33.912 31.823 -0.170 0.000 0.995 377 V HN 0.697 nan 8.190 nan 0.000 0.429 378 K N 2.484 122.835 120.400 -0.082 0.000 2.371 378 K HA 0.695 5.015 4.320 0.000 0.000 0.251 378 K C -1.060 175.499 176.600 -0.069 0.000 0.934 378 K CA -0.526 55.719 56.287 -0.070 0.000 0.798 378 K CB 2.442 34.907 32.500 -0.058 0.000 1.204 378 K HN 0.431 nan 8.250 nan 0.000 0.427 379 V N 2.415 122.278 119.914 -0.084 0.000 2.649 379 V HA 0.693 4.813 4.120 0.000 0.000 0.292 379 V C 0.083 176.121 176.094 -0.093 0.000 1.055 379 V CA -0.047 62.197 62.300 -0.094 0.000 1.023 379 V CB 1.085 32.846 31.823 -0.103 0.000 0.992 379 V HN 0.962 nan 8.190 nan 0.000 0.480 380 A N 3.364 126.086 122.820 -0.162 0.000 2.566 380 A HA 0.855 5.176 4.320 0.000 0.000 0.291 380 A C -1.322 176.069 177.584 -0.322 0.000 1.278 380 A CA -0.397 51.471 52.037 -0.281 0.000 0.711 380 A CB 1.848 20.575 19.000 -0.456 0.000 1.332 380 A HN 0.651 nan 8.150 nan 0.000 0.478 381 D N -0.899 119.189 120.400 -0.519 0.000 2.354 381 D HA 0.369 5.009 4.640 0.000 0.000 0.230 381 D C -1.055 175.076 176.300 -0.282 0.000 1.361 381 D CA -0.264 53.513 54.000 -0.373 0.000 0.992 381 D CB 0.207 40.830 40.800 -0.294 0.000 1.409 381 D HN 0.292 nan 8.370 nan 0.000 0.573 382 F N 1.446 121.433 119.950 0.061 0.000 2.765 382 F HA 0.258 4.785 4.527 0.001 0.000 0.302 382 F C 1.983 177.813 175.800 0.051 0.000 1.111 382 F CA -0.135 57.907 58.000 0.071 0.000 1.359 382 F CB 0.596 39.716 39.000 0.200 0.000 1.097 382 F HN 0.588 nan 8.300 nan 0.000 0.577 383 G N 1.838 110.709 108.800 0.119 0.000 2.371 383 G HA2 -0.295 3.665 3.960 0.000 0.000 0.299 383 G HA3 -0.295 3.665 3.960 0.000 0.000 0.299 383 G C 0.675 175.572 174.900 -0.004 0.000 1.014 383 G CA 0.145 45.264 45.100 0.031 0.000 1.097 383 G HN 0.503 nan 8.290 nan 0.000 0.512 384 L N 0.583 121.791 121.223 -0.025 0.000 2.478 384 L HA -0.032 4.309 4.340 0.000 0.000 0.223 384 L C 2.918 179.438 176.870 -0.582 0.000 1.140 384 L CA 1.242 55.999 54.840 -0.139 0.000 0.842 384 L CB -0.350 41.747 42.059 0.064 0.000 0.953 384 L HN 0.619 nan 8.230 nan 0.000 0.452 385 S N 0.177 115.359 115.700 -0.864 0.000 2.462 385 S HA -0.222 4.248 4.470 0.000 0.000 0.243 385 S C 1.941 176.253 174.600 -0.480 0.000 1.003 385 S CA 0.997 58.554 58.200 -1.071 0.000 0.970 385 S CB -0.286 62.578 63.200 -0.561 0.000 0.762 385 S HN 0.494 nan 8.310 nan 0.000 0.510 386 R N 0.445 120.768 120.500 -0.295 0.000 2.112 386 R HA 0.280 4.620 4.340 0.000 0.000 0.216 386 R C 2.850 179.080 176.300 -0.116 0.000 1.080 386 R CA 1.033 57.041 56.100 -0.154 0.000 0.996 386 R CB -1.083 29.161 30.300 -0.092 0.000 0.902 386 R HN 0.473 nan 8.270 nan 0.000 0.449 387 L N 1.094 122.244 121.223 -0.121 0.000 2.027 387 L HA 0.179 4.519 4.340 0.000 0.000 0.206 387 L C 2.214 179.059 176.870 -0.043 0.000 1.074 387 L CA 1.955 56.752 54.840 -0.071 0.000 0.745 387 L CB -2.062 39.960 42.059 -0.062 0.000 0.898 387 L HN 0.405 nan 8.230 nan 0.000 0.433 388 M N 1.365 120.944 119.600 -0.035 0.000 2.591 388 M HA 0.318 4.798 4.480 0.000 0.000 0.494 388 M C 1.117 177.449 176.300 0.053 0.000 1.589 388 M CA 1.317 56.664 55.300 0.079 0.000 0.972 388 M CB -2.739 29.978 32.600 0.194 0.000 1.959 388 M HN 1.368 nan 8.290 nan 0.000 0.513 389 T N 1.106 115.688 114.554 0.048 0.000 3.145 389 T HA 0.607 4.957 4.350 0.000 0.000 0.255 389 T C 1.077 175.808 174.700 0.052 0.000 1.039 389 T CA 0.909 63.030 62.100 0.034 0.000 0.928 389 T CB -0.054 68.822 68.868 0.014 0.000 1.029 389 T HN 1.583 nan 8.240 nan 0.000 0.554 390 G N -0.734 108.115 108.800 0.081 0.000 3.214 390 G HA2 0.494 4.455 3.960 0.000 0.000 0.188 390 G HA3 0.494 4.455 3.960 0.000 0.000 0.188 390 G C 0.297 175.262 174.900 0.109 0.000 1.126 390 G CA 0.688 45.841 45.100 0.088 0.000 0.796 390 G HN 0.069 nan 8.290 nan 0.000 0.631 391 D N -0.786 119.682 120.400 0.114 0.000 2.339 391 D HA 0.239 4.879 4.640 0.000 0.000 0.217 391 D C 2.041 178.430 176.300 0.149 0.000 1.050 391 D CA 1.443 55.516 54.000 0.122 0.000 0.856 391 D CB -0.349 40.516 40.800 0.107 0.000 0.922 391 D HN 0.283 nan 8.370 nan 0.000 0.518 392 T N -0.301 114.348 114.554 0.158 0.000 2.652 392 T HA -0.046 4.305 4.350 0.000 0.000 0.267 392 T C 0.137 174.817 174.700 -0.034 0.000 1.039 392 T CA 1.004 63.160 62.100 0.094 0.000 1.153 392 T CB -0.331 68.572 68.868 0.058 0.000 0.863 392 T HN 0.605 nan 8.240 nan 0.000 0.428 393 Y N 1.514 121.880 120.300 0.110 0.000 2.587 393 Y HA 0.514 5.064 4.550 0.000 0.000 0.328 393 Y C 0.784 176.745 175.900 0.102 0.000 0.980 393 Y CA -1.179 56.988 58.100 0.111 0.000 1.272 393 Y CB 0.058 38.553 38.460 0.057 0.000 1.094 393 Y HN 0.051 nan 8.280 nan 0.000 0.503 394 T N 1.659 116.354 114.554 0.235 0.000 2.851 394 T HA 0.617 4.967 4.350 0.000 0.000 0.298 394 T C 0.690 175.501 174.700 0.186 0.000 0.977 394 T CA -0.563 61.647 62.100 0.183 0.000 1.126 394 T CB 0.293 69.257 68.868 0.160 0.000 0.916 394 T HN 0.750 nan 8.240 nan 0.000 0.529 395 A N 2.885 125.779 122.820 0.124 0.000 2.483 395 A HA 0.500 4.820 4.320 0.000 0.000 0.238 395 A C 0.299 177.971 177.584 0.148 0.000 1.070 395 A CA -0.036 52.052 52.037 0.086 0.000 0.770 395 A CB -0.062 18.962 19.000 0.039 0.000 1.008 395 A HN 1.068 nan 8.150 nan 0.000 0.497 396 H N 1.192 120.258 119.070 -0.007 0.000 3.059 396 H HA 0.425 4.981 4.556 0.001 0.000 0.302 396 H C -0.205 175.124 175.328 0.000 0.000 1.264 396 H CA 0.262 56.348 56.048 0.063 0.000 1.615 396 H CB 0.220 30.160 29.762 0.297 0.000 1.795 396 H HN 1.873 nan 8.280 nan 0.000 0.556 397 A N 2.524 125.279 122.820 -0.109 0.000 2.060 397 A HA -0.057 4.263 4.320 0.000 0.000 0.267 397 A C 1.787 179.371 177.584 0.000 0.000 1.378 397 A CA 1.490 53.492 52.037 -0.058 0.000 0.733 397 A CB -2.097 16.862 19.000 -0.069 0.000 1.188 397 A HN 2.074 nan 8.150 nan 0.000 0.311 398 G N -0.895 107.887 108.800 -0.030 0.000 2.216 398 G HA2 0.144 4.105 3.960 0.000 0.000 0.269 398 G HA3 0.144 4.105 3.960 0.000 0.000 0.269 398 G C 0.788 175.638 174.900 -0.082 0.000 0.981 398 G CA 1.642 46.717 45.100 -0.042 0.000 0.658 398 G HN 2.760 nan 8.290 nan 0.000 0.539 399 A N 0.024 122.770 122.820 -0.122 0.000 2.332 399 A HA 0.687 5.007 4.320 0.000 0.000 0.300 399 A C 0.125 177.416 177.584 -0.488 0.000 1.153 399 A CA -0.604 51.238 52.037 -0.326 0.000 0.764 399 A CB 1.057 19.808 19.000 -0.416 0.000 1.174 399 A HN 0.145 nan 8.150 nan 0.000 0.467 400 K N 1.791 121.969 120.400 -0.371 0.000 2.249 400 K HA 0.495 4.816 4.320 0.000 0.000 0.280 400 K C -1.335 175.145 176.600 -0.199 0.000 1.033 400 K CA 0.444 56.624 56.287 -0.179 0.000 0.946 400 K CB 0.781 33.258 32.500 -0.040 0.000 1.005 400 K HN 0.621 nan 8.250 nan 0.000 0.469 401 F N 3.081 123.199 119.950 0.280 0.000 2.547 401 F HA 0.234 4.761 4.527 0.000 0.000 0.316 401 F C -1.841 174.075 175.800 0.193 0.000 1.121 401 F CA -2.298 55.858 58.000 0.261 0.000 0.911 401 F CB 2.581 41.678 39.000 0.162 0.000 1.179 401 F HN 0.297 nan 8.300 nan 0.000 0.443 402 P HA 0.192 nan 4.420 nan 0.000 0.247 402 P C 0.917 178.390 177.300 0.289 0.000 1.756 402 P CA 0.205 63.312 63.100 0.011 0.000 1.117 402 P CB 0.058 31.537 31.700 -0.368 0.000 1.869 403 I N 1.860 122.575 120.570 0.242 0.000 2.181 403 I HA -0.330 3.840 4.170 0.000 0.000 0.247 403 I C 2.039 178.232 176.117 0.127 0.000 1.081 403 I CA 1.876 63.271 61.300 0.158 0.000 1.340 403 I CB -0.540 37.524 38.000 0.106 0.000 1.036 403 I HN 0.260 nan 8.210 nan 0.000 0.417 404 K N -0.619 119.891 120.400 0.183 0.000 2.504 404 K HA -0.104 4.217 4.320 0.000 0.000 0.195 404 K C 1.434 178.051 176.600 0.029 0.000 1.036 404 K CA 0.741 57.044 56.287 0.026 0.000 0.984 404 K CB 0.049 32.492 32.500 -0.094 0.000 0.788 404 K HN 0.506 nan 8.250 nan 0.000 0.488 405 W N 1.052 122.451 121.300 0.164 0.000 2.998 405 W HA 0.115 4.775 4.660 0.000 0.000 0.336 405 W C -0.056 176.623 176.519 0.267 0.000 1.112 405 W CA -0.184 57.312 57.345 0.252 0.000 1.682 405 W CB 0.625 30.193 29.460 0.180 0.000 1.065 405 W HN -0.208 nan 8.180 nan 0.000 0.570 406 T N 1.778 116.497 114.554 0.275 0.000 2.780 406 T HA 0.467 4.817 4.350 0.000 0.000 0.294 406 T C 0.476 174.871 174.700 -0.508 0.000 0.949 406 T CA -0.227 61.856 62.100 -0.028 0.000 1.074 406 T CB 1.841 70.651 68.868 -0.096 0.000 0.910 406 T HN -0.015 nan 8.240 nan 0.000 0.501 407 A N 5.428 127.786 122.820 -0.770 0.000 2.425 407 A HA 0.378 4.698 4.320 0.000 0.000 0.242 407 A C -1.109 175.843 177.584 -1.055 0.000 1.077 407 A CA -1.226 49.946 52.037 -1.441 0.000 0.781 407 A CB -0.195 18.328 19.000 -0.796 0.000 1.020 407 A HN 0.524 nan 8.150 nan 0.000 0.494 408 P HA -0.253 nan 4.420 nan 0.000 0.215 408 P C 1.402 178.439 177.300 -0.439 0.000 1.163 408 P CA 1.890 64.485 63.100 -0.841 0.000 0.894 408 P CB 0.034 30.761 31.700 -1.621 0.000 0.791 409 E N -0.423 119.486 120.200 -0.485 0.000 2.204 409 E HA -0.123 4.227 4.350 0.000 0.000 0.195 409 E C 1.606 178.034 176.600 -0.288 0.000 0.990 409 E CA 1.530 57.815 56.400 -0.191 0.000 0.821 409 E CB -1.203 28.383 29.700 -0.191 0.000 0.750 409 E HN 0.185 nan 8.360 nan 0.000 0.477 410 S N 0.801 116.170 115.700 -0.551 0.000 2.436 410 S HA 0.091 4.561 4.470 0.000 0.000 0.228 410 S C 2.054 176.233 174.600 -0.702 0.000 1.014 410 S CA 0.503 58.181 58.200 -0.869 0.000 0.950 410 S CB -0.086 62.327 63.200 -1.311 0.000 0.784 410 S HN 0.203 nan 8.310 nan 0.000 0.504 411 L N 0.541 121.461 121.223 -0.505 0.000 2.162 411 L HA 0.091 4.431 4.340 0.000 0.000 0.205 411 L C 2.618 179.255 176.870 -0.388 0.000 1.086 411 L CA 0.894 55.496 54.840 -0.397 0.000 0.778 411 L CB -0.514 41.412 42.059 -0.221 0.000 0.928 411 L HN 0.307 nan 8.230 nan 0.000 0.446 412 A N -0.254 122.314 122.820 -0.420 0.000 1.831 412 A HA -0.128 4.193 4.320 0.000 0.000 0.213 412 A C 1.609 178.822 177.584 -0.618 0.000 1.223 412 A CA 1.103 52.759 52.037 -0.634 0.000 0.604 412 A CB -0.785 17.732 19.000 -0.805 0.000 0.878 412 A HN 0.379 nan 8.150 nan 0.000 0.450 413 Y N -0.971 119.238 120.300 -0.152 0.000 2.468 413 Y HA 0.259 4.809 4.550 0.001 0.000 0.268 413 Y C 0.876 176.711 175.900 -0.107 0.000 1.177 413 Y CA 0.032 58.071 58.100 -0.102 0.000 1.265 413 Y CB -0.579 37.830 38.460 -0.085 0.000 1.103 413 Y HN 0.559 nan 8.280 nan 0.000 0.522 414 N N 0.002 118.641 118.700 -0.102 0.000 2.714 414 N HA -0.241 4.499 4.740 0.000 0.000 0.250 414 N C -0.217 175.271 175.510 -0.036 0.000 1.117 414 N CA 0.930 53.918 53.050 -0.103 0.000 0.719 414 N CB -0.883 37.644 38.487 0.066 0.000 1.081 414 N HN 0.464 nan 8.380 nan 0.000 0.557 415 K N 0.558 120.871 120.400 -0.146 0.000 2.262 415 K HA 0.530 4.850 4.320 0.000 0.000 0.282 415 K C -0.690 175.756 176.600 -0.257 0.000 1.066 415 K CA -0.052 56.185 56.287 -0.084 0.000 0.901 415 K CB 0.098 32.562 32.500 -0.060 0.000 1.089 415 K HN 0.245 nan 8.250 nan 0.000 0.476 416 F N 1.826 121.752 119.950 -0.040 0.000 2.411 416 F HA 0.508 5.036 4.527 0.000 0.000 0.352 416 F C 0.989 176.790 175.800 0.001 0.000 1.123 416 F CA -0.155 57.830 58.000 -0.024 0.000 1.044 416 F CB 2.250 41.246 39.000 -0.005 0.000 1.135 416 F HN 0.662 nan 8.300 nan 0.000 0.461 417 S N 3.555 119.341 115.700 0.143 0.000 2.732 417 S HA 0.472 4.943 4.470 0.000 0.000 0.293 417 S C 0.464 175.153 174.600 0.150 0.000 1.159 417 S CA -0.845 57.422 58.200 0.113 0.000 0.847 417 S CB 1.333 64.560 63.200 0.045 0.000 1.169 417 S HN 0.594 nan 8.310 nan 0.000 0.501 418 I N 0.774 121.427 120.570 0.138 0.000 2.614 418 I HA -0.036 4.134 4.170 0.000 0.000 0.258 418 I C 1.351 177.563 176.117 0.158 0.000 1.189 418 I CA 1.210 62.629 61.300 0.197 0.000 1.462 418 I CB -0.523 37.585 38.000 0.181 0.000 1.092 418 I HN 0.600 nan 8.210 nan 0.000 0.442 419 K N 0.585 121.031 120.400 0.077 0.000 2.296 419 K HA 0.004 4.324 4.320 0.000 0.000 0.200 419 K C 2.011 178.668 176.600 0.094 0.000 1.048 419 K CA 1.184 57.488 56.287 0.028 0.000 0.966 419 K CB -0.118 32.383 32.500 0.002 0.000 0.754 419 K HN 0.458 nan 8.250 nan 0.000 0.466 420 S N 0.376 116.144 115.700 0.113 0.000 2.496 420 S HA -0.021 4.449 4.470 0.000 0.000 0.224 420 S C 1.304 176.083 174.600 0.298 0.000 0.996 420 S CA 0.486 58.766 58.200 0.133 0.000 0.927 420 S CB 0.124 63.305 63.200 -0.032 0.000 0.774 420 S HN 0.061 nan 8.310 nan 0.000 0.524 421 D N 1.768 122.366 120.400 0.331 0.000 2.194 421 D HA 0.061 4.701 4.640 0.000 0.000 0.204 421 D C 2.007 178.630 176.300 0.539 0.000 0.964 421 D CA 0.578 54.855 54.000 0.461 0.000 0.846 421 D CB -0.240 40.877 40.800 0.527 0.000 0.962 421 D HN 0.290 nan 8.370 nan 0.000 0.490 422 V N 0.878 120.936 119.914 0.239 0.000 2.407 422 V HA -0.183 3.937 4.120 0.000 0.000 0.248 422 V C 2.153 178.397 176.094 0.250 0.000 1.055 422 V CA 1.136 63.391 62.300 -0.076 0.000 1.049 422 V CB -0.392 31.197 31.823 -0.390 0.000 0.662 422 V HN 0.397 nan 8.190 nan 0.000 0.455 423 W N 1.266 122.665 121.300 0.165 0.000 2.355 423 W HA -0.191 4.469 4.660 0.000 0.000 0.309 423 W C 2.463 179.211 176.519 0.382 0.000 1.206 423 W CA 2.172 59.680 57.345 0.271 0.000 1.284 423 W CB -0.477 29.081 29.460 0.163 0.000 1.145 423 W HN 0.290 nan 8.180 nan 0.000 0.502 424 A N 0.237 123.466 122.820 0.681 0.000 1.933 424 A HA -0.243 4.077 4.320 0.000 0.000 0.218 424 A C 1.923 179.823 177.584 0.527 0.000 1.175 424 A CA 1.644 54.060 52.037 0.633 0.000 0.628 424 A CB -1.581 17.753 19.000 0.557 0.000 0.814 424 A HN 0.373 nan 8.150 nan 0.000 0.444 425 F N 1.220 121.384 119.950 0.357 0.000 2.134 425 F HA -0.040 4.487 4.527 0.001 0.000 0.299 425 F C 2.290 178.204 175.800 0.190 0.000 1.097 425 F CA 1.441 59.618 58.000 0.294 0.000 1.264 425 F CB -0.687 38.566 39.000 0.423 0.000 1.001 425 F HN 0.206 nan 8.300 nan 0.000 0.479 426 G N -0.100 108.778 108.800 0.131 0.000 2.440 426 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 426 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 426 G C 1.693 176.648 174.900 0.092 0.000 1.154 426 G CA 1.297 46.263 45.100 -0.223 0.000 0.767 426 G HN 0.352 nan 8.290 nan 0.000 0.552 427 V N 0.616 120.752 119.914 0.370 0.000 2.548 427 V HA -0.067 4.053 4.120 0.000 0.000 0.249 427 V C 2.602 178.833 176.094 0.229 0.000 1.055 427 V CA 1.319 63.782 62.300 0.272 0.000 1.065 427 V CB -0.326 31.464 31.823 -0.055 0.000 0.681 427 V HN 0.342 nan 8.190 nan 0.000 0.462 428 L N -0.211 121.132 121.223 0.199 0.000 2.083 428 L HA -0.099 4.241 4.340 0.000 0.000 0.209 428 L C 2.143 178.991 176.870 -0.037 0.000 1.083 428 L CA 1.760 56.684 54.840 0.140 0.000 0.752 428 L CB -0.686 41.403 42.059 0.049 0.000 0.899 428 L HN 0.194 nan 8.230 nan 0.000 0.433 429 L N -2.125 118.968 121.223 -0.218 0.000 2.046 429 L HA -0.258 4.082 4.340 0.000 0.000 0.208 429 L C 2.408 179.269 176.870 -0.014 0.000 1.077 429 L CA 1.753 56.464 54.840 -0.215 0.000 0.747 429 L CB -0.606 41.292 42.059 -0.267 0.000 0.896 429 L HN 0.492 nan 8.230 nan 0.000 0.432 430 W N 1.246 122.509 121.300 -0.062 0.000 2.358 430 W HA -0.201 4.459 4.660 0.000 0.000 0.303 430 W C 2.431 178.939 176.519 -0.020 0.000 1.208 430 W CA 1.641 58.988 57.345 0.003 0.000 1.274 430 W CB 0.044 29.560 29.460 0.092 0.000 1.138 430 W HN 0.110 nan 8.180 nan 0.000 0.515 431 E N 0.011 120.388 120.200 0.295 0.000 2.085 431 E HA -0.264 4.086 4.350 0.000 0.000 0.194 431 E C 2.086 178.666 176.600 -0.033 0.000 0.994 431 E CA 1.859 58.378 56.400 0.198 0.000 0.801 431 E CB -0.533 29.343 29.700 0.294 0.000 0.743 431 E HN 0.382 nan 8.360 nan 0.000 0.453 432 I N 1.096 121.617 120.570 -0.081 0.000 2.252 432 I HA -0.224 3.946 4.170 0.000 0.000 0.245 432 I C 2.546 178.454 176.117 -0.347 0.000 1.102 432 I CA 0.854 62.040 61.300 -0.190 0.000 1.385 432 I CB -0.279 37.618 38.000 -0.172 0.000 1.064 432 I HN 0.059 nan 8.210 nan 0.000 0.414 433 A N 0.411 123.042 122.820 -0.316 0.000 2.019 433 A HA -0.194 4.127 4.320 0.000 0.000 0.219 433 A C 2.182 179.521 177.584 -0.409 0.000 1.164 433 A CA 2.186 54.009 52.037 -0.356 0.000 0.644 433 A CB -0.946 17.876 19.000 -0.297 0.000 0.805 433 A HN 0.537 nan 8.150 nan 0.000 0.449 434 T N -6.850 107.425 114.554 -0.466 0.000 3.105 434 T HA 0.267 4.617 4.350 0.000 0.000 0.253 434 T C 0.236 174.912 174.700 -0.041 0.000 1.047 434 T CA 0.137 62.024 62.100 -0.356 0.000 0.944 434 T CB -0.625 67.814 68.868 -0.715 0.000 1.016 434 T HN 0.518 nan 8.240 nan 0.000 0.544 435 Y N 1.092 121.302 120.300 -0.149 0.000 3.477 435 Y HA -0.107 4.444 4.550 0.001 0.000 0.216 435 Y C 1.393 177.272 175.900 -0.035 0.000 1.296 435 Y CA 0.858 58.909 58.100 -0.081 0.000 1.535 435 Y CB -1.991 36.416 38.460 -0.089 0.000 1.482 435 Y HN 0.734 nan 8.280 nan 0.000 0.597 436 G N -0.965 107.880 108.800 0.075 0.000 2.130 436 G HA2 -0.290 3.670 3.960 0.000 0.000 0.216 436 G HA3 -0.290 3.670 3.960 0.000 0.000 0.216 436 G C 0.226 175.224 174.900 0.164 0.000 0.999 436 G CA -0.020 45.161 45.100 0.136 0.000 0.686 436 G HN 0.399 nan 8.290 nan 0.000 0.515 437 M N 0.744 120.428 119.600 0.140 0.000 2.202 437 M HA 0.392 4.873 4.480 0.000 0.000 0.316 437 M C 0.917 177.449 176.300 0.387 0.000 1.138 437 M CA 0.065 55.497 55.300 0.221 0.000 1.151 437 M CB 0.784 33.492 32.600 0.181 0.000 1.422 437 M HN 0.124 nan 8.290 nan 0.000 0.471 438 S N 1.883 117.779 115.700 0.326 0.000 2.545 438 S HA 0.320 4.791 4.470 0.000 0.000 0.275 438 S C -2.230 172.445 174.600 0.125 0.000 1.299 438 S CA -1.131 57.225 58.200 0.260 0.000 1.048 438 S CB 0.330 63.648 63.200 0.198 0.000 0.938 438 S HN 0.343 nan 8.310 nan 0.000 0.496 439 P HA 0.084 nan 4.420 nan 0.000 0.269 439 P C -0.772 176.258 177.300 -0.449 0.000 1.215 439 P CA -0.121 62.541 63.100 -0.729 0.000 0.780 439 P CB -0.096 31.076 31.700 -0.880 0.000 0.898 440 Y N -0.873 119.068 120.300 -0.598 0.000 2.981 440 Y HA -0.183 4.367 4.550 0.000 0.000 0.204 440 Y C -1.456 174.356 175.900 -0.147 0.000 1.265 440 Y CA -0.440 57.481 58.100 -0.298 0.000 0.941 440 Y CB -2.261 36.060 38.460 -0.233 0.000 1.254 440 Y HN 0.373 nan 8.280 nan 0.000 0.469 441 P HA 0.110 nan 4.420 nan 0.000 0.264 441 P C 1.248 178.588 177.300 0.067 0.000 1.193 441 P CA 1.719 64.860 63.100 0.069 0.000 0.763 441 P CB 1.380 33.157 31.700 0.129 0.000 0.810 442 G N 3.452 112.288 108.800 0.060 0.000 2.363 442 G HA2 -0.264 3.696 3.960 0.000 0.000 0.238 442 G HA3 -0.264 3.696 3.960 0.000 0.000 0.238 442 G C 0.257 175.172 174.900 0.024 0.000 1.062 442 G CA -0.018 45.107 45.100 0.042 0.000 0.629 442 G HN 0.542 nan 8.290 nan 0.000 0.514 443 I N 3.484 124.068 120.570 0.023 0.000 2.496 443 I HA 0.268 4.438 4.170 0.000 0.000 0.285 443 I C 0.389 176.497 176.117 -0.015 0.000 1.080 443 I CA -0.430 60.861 61.300 -0.014 0.000 1.404 443 I CB 0.663 38.645 38.000 -0.030 0.000 1.403 443 I HN 0.364 nan 8.210 nan 0.000 0.539 444 D N 6.764 127.147 120.400 -0.028 0.000 2.302 444 D HA 0.105 4.745 4.640 0.000 0.000 0.248 444 D C 1.064 177.343 176.300 -0.036 0.000 1.094 444 D CA -0.500 53.490 54.000 -0.017 0.000 0.897 444 D CB 1.754 42.548 40.800 -0.011 0.000 1.200 444 D HN 0.450 nan 8.370 nan 0.000 0.429 445 L N 1.841 123.055 121.223 -0.015 0.000 2.034 445 L HA -0.331 4.009 4.340 0.000 0.000 0.217 445 L C 2.627 179.482 176.870 -0.025 0.000 1.077 445 L CA 2.172 57.000 54.840 -0.020 0.000 0.769 445 L CB -1.013 41.062 42.059 0.026 0.000 0.890 445 L HN 0.523 nan 8.230 nan 0.000 0.435 446 S N -0.810 114.883 115.700 -0.011 0.000 2.440 446 S HA -0.248 4.223 4.470 0.000 0.000 0.240 446 S C 1.635 176.225 174.600 -0.016 0.000 1.014 446 S CA 1.258 59.453 58.200 -0.008 0.000 0.980 446 S CB -0.357 62.839 63.200 -0.006 0.000 0.775 446 S HN 0.598 nan 8.310 nan 0.000 0.499 447 Q N -0.099 119.676 119.800 -0.041 0.000 2.247 447 Q HA 0.307 4.647 4.340 0.000 0.000 0.211 447 Q C 1.596 177.544 176.000 -0.087 0.000 0.861 447 Q CA -0.032 55.739 55.803 -0.053 0.000 0.949 447 Q CB 0.280 28.974 28.738 -0.073 0.000 1.115 447 Q HN 0.415 nan 8.270 nan 0.000 0.507 448 V N 0.310 120.151 119.914 -0.122 0.000 2.295 448 V HA -0.303 3.817 4.120 0.000 0.000 0.246 448 V C 1.824 177.843 176.094 -0.126 0.000 1.049 448 V CA 2.003 64.163 62.300 -0.234 0.000 1.024 448 V CB -0.535 31.078 31.823 -0.349 0.000 0.648 448 V HN 0.422 nan 8.190 nan 0.000 0.447 449 Y N 1.517 121.744 120.300 -0.122 0.000 2.114 449 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 449 Y C 2.673 178.585 175.900 0.020 0.000 1.143 449 Y CA 2.738 60.812 58.100 -0.043 0.000 1.135 449 Y CB -0.664 37.767 38.460 -0.049 0.000 0.980 449 Y HN 0.332 nan 8.280 nan 0.000 0.499 450 E N 0.737 121.038 120.200 0.170 0.000 2.070 450 E HA -0.239 4.111 4.350 0.000 0.000 0.197 450 E C 2.109 178.692 176.600 -0.028 0.000 1.004 450 E CA 1.939 58.384 56.400 0.076 0.000 0.805 450 E CB -1.273 28.455 29.700 0.047 0.000 0.744 450 E HN 0.647 nan 8.360 nan 0.000 0.451 451 L N -0.496 120.699 121.223 -0.047 0.000 2.012 451 L HA -0.175 4.166 4.340 0.000 0.000 0.210 451 L C 2.989 179.890 176.870 0.052 0.000 1.073 451 L CA 1.487 56.306 54.840 -0.035 0.000 0.748 451 L CB -0.392 41.592 42.059 -0.124 0.000 0.891 451 L HN 0.331 nan 8.230 nan 0.000 0.431 452 L N -0.805 120.434 121.223 0.027 0.000 2.083 452 L HA -0.223 4.117 4.340 0.000 0.000 0.209 452 L C 2.544 179.434 176.870 0.033 0.000 1.083 452 L CA 1.204 56.122 54.840 0.131 0.000 0.752 452 L CB -0.494 41.646 42.059 0.135 0.000 0.899 452 L HN 0.300 nan 8.230 nan 0.000 0.433 453 E N 0.181 120.238 120.200 -0.237 0.000 2.150 453 E HA -0.172 4.179 4.350 0.000 0.000 0.193 453 E C 1.387 177.728 176.600 -0.432 0.000 0.985 453 E CA 0.747 56.729 56.400 -0.696 0.000 0.814 453 E CB 0.262 29.691 29.700 -0.453 0.000 0.752 453 E HN 0.257 nan 8.360 nan 0.000 0.466 454 K N 0.851 121.138 120.400 -0.188 0.000 2.522 454 K HA -0.027 4.293 4.320 0.000 0.000 0.194 454 K C -0.328 176.245 176.600 -0.044 0.000 1.026 454 K CA 0.296 56.520 56.287 -0.106 0.000 1.119 454 K CB 0.195 32.669 32.500 -0.044 0.000 0.856 454 K HN 0.130 nan 8.250 nan 0.000 0.513 455 D N -0.482 119.890 120.400 -0.047 0.000 3.068 455 D HA -0.242 4.398 4.640 0.000 0.000 0.218 455 D C -0.344 176.012 176.300 0.093 0.000 1.145 455 D CA 0.688 54.705 54.000 0.028 0.000 0.896 455 D CB -1.800 38.998 40.800 -0.003 0.000 1.105 455 D HN 0.369 nan 8.370 nan 0.000 0.423 456 Y N 1.465 121.776 120.300 0.019 0.000 2.359 456 Y HA 0.395 4.945 4.550 0.001 0.000 0.330 456 Y C 0.489 176.427 175.900 0.064 0.000 1.143 456 Y CA 0.249 58.372 58.100 0.038 0.000 1.318 456 Y CB 0.594 39.066 38.460 0.020 0.000 1.234 456 Y HN -0.158 nan 8.280 nan 0.000 0.522 457 R N 5.776 125.817 120.500 -0.765 0.000 2.698 457 R HA 0.325 4.665 4.340 0.000 0.000 0.275 457 R C -0.897 174.979 176.300 -0.708 0.000 1.001 457 R CA -1.102 54.688 56.100 -0.517 0.000 0.896 457 R CB 1.840 32.069 30.300 -0.118 0.000 1.218 457 R HN 0.866 nan 8.270 nan 0.000 0.462 458 M N 1.237 120.479 119.600 -0.597 0.000 2.252 458 M HA -0.007 4.473 4.480 0.000 0.000 0.329 458 M C 0.727 177.068 176.300 0.069 0.000 1.101 458 M CA 0.603 55.656 55.300 -0.412 0.000 1.117 458 M CB 0.196 32.294 32.600 -0.837 0.000 1.563 458 M HN 0.329 nan 8.290 nan 0.000 0.445 459 E N 1.925 122.195 120.200 0.117 0.000 2.318 459 E HA 0.195 4.545 4.350 0.000 0.000 0.265 459 E C -0.543 176.065 176.600 0.013 0.000 1.069 459 E CA -0.437 56.029 56.400 0.110 0.000 0.893 459 E CB 0.748 30.465 29.700 0.028 0.000 1.076 459 E HN 0.419 nan 8.360 nan 0.000 0.414 460 R N 3.559 123.632 120.500 -0.711 0.000 2.485 460 R HA 0.030 4.370 4.340 0.000 0.000 0.304 460 R C -1.960 174.153 176.300 -0.313 0.000 0.934 460 R CA -0.838 54.670 56.100 -0.986 0.000 1.102 460 R CB -0.112 29.463 30.300 -1.210 0.000 0.906 460 R HN 0.366 nan 8.270 nan 0.000 0.407 461 P HA -0.049 nan 4.420 nan 0.000 0.272 461 P C -1.070 176.126 177.300 -0.173 0.000 1.240 461 P CA -0.239 62.729 63.100 -0.221 0.000 0.791 461 P CB 0.488 31.930 31.700 -0.432 0.000 0.978 462 E N 0.890 121.012 120.200 -0.130 0.000 2.417 462 E HA 0.200 4.550 4.350 0.000 0.000 0.261 462 E C 0.885 177.440 176.600 -0.076 0.000 1.000 462 E CA 0.653 57.001 56.400 -0.088 0.000 0.919 462 E CB -0.716 28.949 29.700 -0.059 0.000 0.955 462 E HN 0.731 nan 8.360 nan 0.000 0.455 463 G N 3.419 112.181 108.800 -0.064 0.000 2.179 463 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 463 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 463 G C 0.255 175.125 174.900 -0.049 0.000 0.977 463 G CA 0.073 45.147 45.100 -0.042 0.000 0.641 463 G HN 0.719 nan 8.290 nan 0.000 0.533 464 C N 3.751 123.002 119.300 -0.081 0.000 2.576 464 C HA 0.612 5.072 4.460 0.000 0.000 0.401 464 C C -0.845 174.124 174.990 -0.036 0.000 1.314 464 C CA -1.746 57.231 59.018 -0.068 0.000 1.855 464 C CB 0.166 27.848 27.740 -0.097 0.000 2.537 464 C HN 0.472 nan 8.230 nan 0.000 0.578 465 P HA 0.205 nan 4.420 nan 0.000 0.269 465 P C 0.552 177.870 177.300 0.028 0.000 1.209 465 P CA 0.871 63.975 63.100 0.008 0.000 0.776 465 P CB 0.520 32.232 31.700 0.020 0.000 0.876 466 E N 2.847 123.061 120.200 0.024 0.000 2.085 466 E HA -0.239 4.111 4.350 0.000 0.000 0.194 466 E C 2.224 178.850 176.600 0.043 0.000 0.994 466 E CA 2.724 59.156 56.400 0.053 0.000 0.801 466 E CB -1.526 28.191 29.700 0.029 0.000 0.743 466 E HN 0.605 nan 8.360 nan 0.000 0.453 467 K N 0.356 120.755 120.400 -0.001 0.000 2.057 467 K HA 0.097 4.417 4.320 0.000 0.000 0.207 467 K C 2.579 179.130 176.600 -0.083 0.000 1.049 467 K CA 1.361 57.618 56.287 -0.050 0.000 0.931 467 K CB -1.084 31.379 32.500 -0.062 0.000 0.714 467 K HN 0.363 nan 8.250 nan 0.000 0.440 468 V N -0.428 119.466 119.914 -0.034 0.000 2.307 468 V HA -0.205 3.915 4.120 0.000 0.000 0.245 468 V C 2.382 178.460 176.094 -0.027 0.000 1.045 468 V CA 1.808 64.092 62.300 -0.027 0.000 1.024 468 V CB -0.599 31.268 31.823 0.073 0.000 0.651 468 V HN 0.679 nan 8.190 nan 0.000 0.449 469 Y N 1.994 122.230 120.300 -0.106 0.000 2.224 469 Y HA -0.231 4.319 4.550 0.001 0.000 0.289 469 Y C 2.554 178.353 175.900 -0.170 0.000 1.146 469 Y CA 2.054 60.078 58.100 -0.126 0.000 1.182 469 Y CB -0.701 37.717 38.460 -0.071 0.000 0.983 469 Y HN 0.381 nan 8.280 nan 0.000 0.524 470 E N 0.212 120.304 120.200 -0.180 0.000 2.204 470 E HA -0.174 4.176 4.350 0.000 0.000 0.195 470 E C 2.011 178.420 176.600 -0.319 0.000 0.990 470 E CA 1.404 57.650 56.400 -0.257 0.000 0.821 470 E CB -1.053 28.571 29.700 -0.127 0.000 0.750 470 E HN 0.530 nan 8.360 nan 0.000 0.477 471 L N -0.859 120.186 121.223 -0.296 0.000 2.109 471 L HA 0.127 4.467 4.340 0.000 0.000 0.207 471 L C 2.665 179.286 176.870 -0.414 0.000 1.086 471 L CA 1.691 56.354 54.840 -0.294 0.000 0.760 471 L CB -0.128 41.770 42.059 -0.269 0.000 0.910 471 L HN 0.396 nan 8.230 nan 0.000 0.437 472 M N -1.477 117.787 119.600 -0.559 0.000 2.108 472 M HA -0.246 4.234 4.480 0.000 0.000 0.261 472 M C 2.289 177.791 176.300 -1.330 0.000 1.066 472 M CA 1.444 56.133 55.300 -1.018 0.000 1.107 472 M CB -0.158 31.844 32.600 -0.996 0.000 1.356 472 M HN 0.102 nan 8.290 nan 0.000 0.406 473 R N 0.104 120.050 120.500 -0.923 0.000 2.081 473 R HA -0.017 4.323 4.340 0.000 0.000 0.235 473 R C 2.101 178.179 176.300 -0.369 0.000 1.131 473 R CA 1.695 57.445 56.100 -0.583 0.000 0.960 473 R CB -1.336 28.669 30.300 -0.491 0.000 0.856 473 R HN 0.473 nan 8.270 nan 0.000 0.436 474 A N -0.665 121.946 122.820 -0.348 0.000 1.969 474 A HA -0.144 4.176 4.320 0.000 0.000 0.218 474 A C 2.401 179.858 177.584 -0.212 0.000 1.169 474 A CA 1.479 53.387 52.037 -0.216 0.000 0.635 474 A CB -0.780 18.107 19.000 -0.188 0.000 0.810 474 A HN 0.423 nan 8.150 nan 0.000 0.445 475 C N -2.263 116.821 119.300 -0.360 0.000 2.432 475 C HA -0.055 4.405 4.460 0.000 0.000 0.282 475 C C 1.343 176.190 174.990 -0.238 0.000 1.388 475 C CA -0.227 58.605 59.018 -0.310 0.000 1.777 475 C CB -1.420 26.074 27.740 -0.410 0.000 1.882 475 C HN 0.813 nan 8.230 nan 0.000 0.520 476 W N 0.816 121.858 121.300 -0.428 0.000 3.305 476 W HA 0.302 4.962 4.660 0.001 0.000 0.392 476 W C 0.466 176.922 176.519 -0.105 0.000 1.121 476 W CA -0.641 56.269 57.345 -0.726 0.000 1.909 476 W CB -1.112 27.832 29.460 -0.860 0.000 1.065 476 W HN 0.353 nan 8.180 nan 0.000 0.714 477 Q N 0.296 120.222 119.800 0.210 0.000 2.311 477 Q HA -0.112 4.229 4.340 0.000 0.000 0.272 477 Q C 1.479 177.715 176.000 0.395 0.000 1.012 477 Q CA 0.153 56.107 55.803 0.252 0.000 0.891 477 Q CB 0.974 29.793 28.738 0.136 0.000 1.201 477 Q HN 0.353 nan 8.270 nan 0.000 0.391 478 W N 4.607 126.037 121.300 0.217 0.000 2.338 478 W HA -0.184 4.476 4.660 0.001 0.000 0.304 478 W C 0.200 176.780 176.519 0.103 0.000 1.212 478 W CA 1.087 58.530 57.345 0.163 0.000 1.264 478 W CB 0.293 29.798 29.460 0.076 0.000 1.142 478 W HN 0.656 nan 8.180 nan 0.000 0.512 479 N N 1.357 120.184 118.700 0.210 0.000 2.408 479 N HA 0.020 4.761 4.740 0.000 0.000 0.257 479 N C -1.446 174.085 175.510 0.036 0.000 1.064 479 N CA -1.136 51.966 53.050 0.087 0.000 0.952 479 N CB 1.558 40.127 38.487 0.136 0.000 1.093 479 N HN -0.199 nan 8.380 nan 0.000 0.490 480 P HA -0.201 nan 4.420 nan 0.000 0.217 480 P C 1.116 178.415 177.300 -0.002 0.000 1.148 480 P CA 1.282 64.374 63.100 -0.013 0.000 0.828 480 P CB 0.085 31.750 31.700 -0.059 0.000 0.783 481 S N -1.080 114.618 115.700 -0.003 0.000 2.447 481 S HA -0.096 4.374 4.470 0.000 0.000 0.233 481 S C 1.512 176.113 174.600 0.002 0.000 1.006 481 S CA 0.902 59.100 58.200 -0.004 0.000 0.957 481 S CB -0.887 62.311 63.200 -0.002 0.000 0.773 481 S HN 0.084 nan 8.310 nan 0.000 0.507 482 D N 1.370 121.781 120.400 0.019 0.000 2.349 482 D HA 0.113 4.754 4.640 0.000 0.000 0.215 482 D C 0.468 176.769 176.300 0.001 0.000 1.016 482 D CA 0.229 54.240 54.000 0.018 0.000 0.870 482 D CB 0.071 40.898 40.800 0.045 0.000 0.917 482 D HN 0.489 nan 8.370 nan 0.000 0.524 483 R N 1.884 122.384 120.500 -0.001 0.000 2.490 483 R HA 0.221 4.561 4.340 0.000 0.000 0.280 483 R C -2.133 174.121 176.300 -0.078 0.000 1.077 483 R CA -1.273 54.807 56.100 -0.032 0.000 1.065 483 R CB 0.470 30.764 30.300 -0.009 0.000 1.003 483 R HN 0.017 nan 8.270 nan 0.000 0.470 484 P HA -0.023 nan 4.420 nan 0.000 0.272 484 P C -0.575 176.615 177.300 -0.184 0.000 1.240 484 P CA -0.270 62.757 63.100 -0.122 0.000 0.791 484 P CB 0.824 32.451 31.700 -0.122 0.000 0.978 485 S N 0.003 115.619 115.700 -0.140 0.000 2.652 485 S HA 0.266 4.737 4.470 0.000 0.000 0.270 485 S C 0.982 175.482 174.600 -0.167 0.000 1.243 485 S CA -0.414 57.695 58.200 -0.153 0.000 0.999 485 S CB 0.021 63.196 63.200 -0.041 0.000 0.973 485 S HN 0.224 nan 8.310 nan 0.000 0.544 486 F N 0.681 120.594 119.950 -0.061 0.000 2.365 486 F HA 0.098 4.625 4.527 0.000 0.000 0.300 486 F C 2.655 178.433 175.800 -0.035 0.000 1.090 486 F CA 0.891 58.826 58.000 -0.108 0.000 1.408 486 F CB -1.061 37.846 39.000 -0.155 0.000 1.060 486 F HN 0.780 nan 8.300 nan 0.000 0.534 487 A N 0.624 123.537 122.820 0.155 0.000 1.877 487 A HA -0.218 4.103 4.320 0.000 0.000 0.216 487 A C 2.165 179.823 177.584 0.125 0.000 1.186 487 A CA 1.883 53.998 52.037 0.131 0.000 0.620 487 A CB -0.766 18.285 19.000 0.084 0.000 0.822 487 A HN 0.525 nan 8.150 nan 0.000 0.443 488 E N -0.287 119.950 120.200 0.062 0.000 2.208 488 E HA -0.059 4.292 4.350 0.000 0.000 0.193 488 E C 1.847 178.463 176.600 0.026 0.000 0.988 488 E CA 0.947 57.364 56.400 0.029 0.000 0.828 488 E CB -0.394 29.299 29.700 -0.012 0.000 0.763 488 E HN 0.651 nan 8.360 nan 0.000 0.478 489 I N 1.309 121.907 120.570 0.047 0.000 2.252 489 I HA -0.244 3.926 4.170 0.000 0.000 0.245 489 I C 2.712 178.965 176.117 0.226 0.000 1.102 489 I CA 1.503 62.850 61.300 0.079 0.000 1.385 489 I CB -0.327 37.719 38.000 0.076 0.000 1.064 489 I HN 0.168 nan 8.210 nan 0.000 0.414 490 H N 1.171 120.336 119.070 0.158 0.000 2.353 490 H HA -0.198 4.359 4.556 0.001 0.000 0.300 490 H C 2.311 177.738 175.328 0.164 0.000 1.090 490 H CA 2.570 58.729 56.048 0.186 0.000 1.327 490 H CB -0.265 29.557 29.762 0.100 0.000 1.383 490 H HN 0.326 nan 8.280 nan 0.000 0.508 491 Q N 0.668 120.493 119.800 0.041 0.000 2.084 491 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 491 Q C 2.690 178.660 176.000 -0.049 0.000 0.978 491 Q CA 2.020 57.805 55.803 -0.030 0.000 0.844 491 Q CB -1.376 27.378 28.738 0.027 0.000 0.898 491 Q HN 0.744 nan 8.270 nan 0.000 0.426 492 A N -0.428 122.356 122.820 -0.060 0.000 1.908 492 A HA 0.001 4.322 4.320 0.000 0.000 0.218 492 A C 2.100 179.590 177.584 -0.157 0.000 1.181 492 A CA 1.647 53.598 52.037 -0.143 0.000 0.627 492 A CB -0.570 18.282 19.000 -0.247 0.000 0.818 492 A HN 0.606 nan 8.150 nan 0.000 0.445 493 F N 0.105 120.040 119.950 -0.025 0.000 2.146 493 F HA -0.066 4.461 4.527 0.000 0.000 0.298 493 F C 2.444 178.244 175.800 -0.000 0.000 1.096 493 F CA 1.553 59.554 58.000 0.001 0.000 1.275 493 F CB -0.536 38.468 39.000 0.008 0.000 1.008 493 F HN 0.314 nan 8.300 nan 0.000 0.480 494 E N -0.437 119.794 120.200 0.052 0.000 2.038 494 E HA -0.214 4.136 4.350 0.000 0.000 0.195 494 E C 2.148 178.837 176.600 0.148 0.000 1.000 494 E CA 2.078 58.507 56.400 0.048 0.000 0.803 494 E CB -0.513 29.127 29.700 -0.100 0.000 0.750 494 E HN 0.292 nan 8.360 nan 0.000 0.448 495 T N 1.400 115.993 114.554 0.066 0.000 2.597 495 T HA -0.259 4.091 4.350 0.000 0.000 0.267 495 T C 1.878 176.627 174.700 0.082 0.000 1.053 495 T CA 1.778 63.911 62.100 0.055 0.000 1.165 495 T CB -0.297 68.576 68.868 0.009 0.000 0.863 495 T HN 0.170 nan 8.240 nan 0.000 0.427 496 M N 0.103 119.753 119.600 0.083 0.000 2.202 496 M HA -0.081 4.399 4.480 0.000 0.000 0.262 496 M C 1.666 178.076 176.300 0.183 0.000 1.063 496 M CA 1.426 56.783 55.300 0.096 0.000 1.097 496 M CB -0.271 32.370 32.600 0.067 0.000 1.382 496 M HN 0.210 nan 8.290 nan 0.000 0.413 497 F N 1.799 121.799 119.950 0.082 0.000 2.664 497 F HA 0.003 4.530 4.527 0.000 0.000 0.297 497 F C 1.400 177.228 175.800 0.047 0.000 1.164 497 F CA 1.082 59.134 58.000 0.087 0.000 1.472 497 F CB -1.124 37.938 39.000 0.104 0.000 1.108 497 F HN 0.257 nan 8.300 nan 0.000 0.596 498 Q N 1.259 121.065 119.800 0.009 0.000 2.352 498 Q HA 0.465 4.806 4.340 0.000 0.000 0.260 498 Q C 0.456 176.386 176.000 -0.118 0.000 0.976 498 Q CA 0.277 56.038 55.803 -0.070 0.000 0.881 498 Q CB 0.094 28.825 28.738 -0.012 0.000 1.235 498 Q HN 0.552 nan 8.270 nan 0.000 0.419 499 E N 0.000 120.111 120.200 -0.149 0.000 2.725 499 E HA 0.000 4.350 4.350 0.000 0.000 0.291 499 E CA 0.000 56.323 56.400 -0.129 0.000 0.976 499 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 499 E HN 0.000 nan 8.360 nan 0.000 0.440