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 3dqx_1_B DATA FIRST_RESID 259 DATA SEQUENCE AWEIPRESLR LEVKLGQGCF GEVWMGTWNG TTRVAIKTLK PGTMSPEAFL DATA SEQUENCE QEAQVMKKLR HEKLVQLYAV VSEEPIYIVT EYMSKGSLLD FLKGEMGKYL DATA SEQUENCE RLPQLVDMAA QIASGMAYVE RMNYVHRDLR AANILVGENL VCKVADFGLA DATA SEQUENCE RLIEXXXXXX XQGAKFPIKW TAPEAALYGR FTIKSDVWSF GILLTELTTK DATA SEQUENCE GRVPYPGMVN REVLDQVERG YRMPCPPECP ESLHDLMCQC WRKDPEERPT DATA SEQUENCE FEYLQAFLED YFTSTEPQYQ PGENL 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 259 A HA 0.000 nan 4.320 nan 0.000 0.244 259 A C 0.000 177.604 177.584 0.034 0.000 1.274 259 A CA 0.000 52.076 52.037 0.065 0.000 0.836 259 A CB 0.000 19.048 19.000 0.081 0.000 0.831 260 W N 2.066 123.389 121.300 0.038 0.000 3.180 260 W HA 0.469 5.130 4.660 0.000 0.000 0.254 260 W C 0.808 177.346 176.519 0.032 0.000 1.318 260 W CA 0.861 58.229 57.345 0.038 0.000 1.608 260 W CB 0.377 29.846 29.460 0.016 0.000 1.124 260 W HN 0.461 nan 8.180 nan 0.000 0.694 261 E N 1.824 122.153 120.200 0.214 0.000 2.331 261 E HA 0.408 4.759 4.350 0.000 0.000 0.272 261 E C -0.274 176.406 176.600 0.132 0.000 1.036 261 E CA -0.312 56.177 56.400 0.149 0.000 0.864 261 E CB 0.465 30.233 29.700 0.113 0.000 1.035 261 E HN 0.201 nan 8.360 nan 0.000 0.408 262 I N 0.599 121.244 120.570 0.125 0.000 2.828 262 I HA 0.658 4.828 4.170 0.000 0.000 0.302 262 I C -2.474 173.720 176.117 0.128 0.000 1.101 262 I CA -2.789 58.603 61.300 0.154 0.000 1.031 262 I CB 2.242 40.372 38.000 0.216 0.000 1.231 262 I HN 0.349 nan 8.210 nan 0.000 0.427 263 P HA 0.257 nan 4.420 nan 0.000 0.271 263 P C -0.133 177.248 177.300 0.135 0.000 1.218 263 P CA -0.265 62.900 63.100 0.108 0.000 0.780 263 P CB 1.008 32.763 31.700 0.092 0.000 0.901 264 R N 1.404 121.977 120.500 0.123 0.000 2.105 264 R HA -0.187 4.153 4.340 0.000 0.000 0.239 264 R C 1.848 178.234 176.300 0.144 0.000 1.135 264 R CA 1.680 57.883 56.100 0.173 0.000 0.967 264 R CB -0.472 29.925 30.300 0.162 0.000 0.861 264 R HN 0.525 nan 8.270 nan 0.000 0.442 265 E N 0.542 120.806 120.200 0.107 0.000 2.171 265 E HA -0.172 4.178 4.350 0.000 0.000 0.197 265 E C 1.762 178.421 176.600 0.099 0.000 0.997 265 E CA 1.755 58.206 56.400 0.084 0.000 0.810 265 E CB -0.083 29.655 29.700 0.063 0.000 0.738 265 E HN 0.376 nan 8.360 nan 0.000 0.467 266 S N -0.325 115.465 115.700 0.151 0.000 2.660 266 S HA 0.085 4.556 4.470 0.000 0.000 0.223 266 S C 0.465 175.223 174.600 0.264 0.000 0.963 266 S CA -0.002 58.318 58.200 0.199 0.000 0.932 266 S CB -0.112 63.250 63.200 0.271 0.000 0.775 266 S HN 0.034 nan 8.310 nan 0.000 0.531 267 L N 1.449 122.774 121.223 0.170 0.000 2.346 267 L HA 0.605 4.945 4.340 0.000 0.000 0.276 267 L C 0.068 176.945 176.870 0.010 0.000 1.006 267 L CA -0.674 54.226 54.840 0.101 0.000 0.817 267 L CB 1.956 44.023 42.059 0.013 0.000 1.272 267 L HN 0.081 nan 8.230 nan 0.000 0.421 268 R N 3.075 123.570 120.500 -0.007 0.000 2.502 268 R HA 0.539 4.879 4.340 0.000 0.000 0.300 268 R C -1.772 174.481 176.300 -0.078 0.000 0.984 268 R CA -0.843 55.228 56.100 -0.049 0.000 0.882 268 R CB 1.544 31.840 30.300 -0.008 0.000 1.180 268 R HN 0.435 nan 8.270 nan 0.000 0.444 269 L N 4.562 125.681 121.223 -0.173 0.000 2.259 269 L HA 0.295 4.635 4.340 0.000 0.000 0.288 269 L C 0.937 177.818 176.870 0.018 0.000 1.051 269 L CA 0.143 54.876 54.840 -0.178 0.000 0.824 269 L CB 1.467 43.146 42.059 -0.634 0.000 1.206 269 L HN 0.702 nan 8.230 nan 0.000 0.429 270 E N 1.802 122.116 120.200 0.189 0.000 2.034 270 E HA 0.112 4.463 4.350 0.000 0.000 0.192 270 E C -0.262 176.568 176.600 0.384 0.000 0.963 270 E CA 0.534 57.064 56.400 0.216 0.000 0.831 270 E CB 0.266 30.026 29.700 0.099 0.000 0.801 270 E HN 0.276 nan 8.360 nan 0.000 0.463 271 V N 3.351 123.428 119.914 0.272 0.000 2.459 271 V HA 0.127 4.247 4.120 0.000 0.000 0.295 271 V C -0.273 175.695 176.094 -0.210 0.000 1.029 271 V CA -0.994 61.339 62.300 0.055 0.000 0.874 271 V CB 1.476 33.297 31.823 -0.004 0.000 0.985 271 V HN 0.216 nan 8.190 nan 0.000 0.438 272 K N 5.714 125.624 120.400 -0.817 0.000 2.322 272 K HA 0.375 4.695 4.320 0.000 0.000 0.283 272 K C -0.111 176.189 176.600 -0.499 0.000 1.042 272 K CA -0.054 55.510 56.287 -1.205 0.000 0.958 272 K CB 1.577 33.158 32.500 -1.533 0.000 0.984 272 K HN 0.593 nan 8.250 nan 0.000 0.473 273 L N 0.824 121.841 121.223 -0.342 0.000 2.467 273 L HA 0.267 4.607 4.340 0.000 0.000 0.213 273 L C 1.104 177.908 176.870 -0.111 0.000 1.053 273 L CA 0.353 55.111 54.840 -0.136 0.000 0.847 273 L CB 0.355 42.406 42.059 -0.013 0.000 1.075 273 L HN 0.883 nan 8.230 nan 0.000 0.479 274 G N -1.278 107.448 108.800 -0.124 0.000 2.694 274 G HA2 0.606 4.567 3.960 0.000 0.000 0.290 274 G HA3 0.606 4.567 3.960 0.000 0.000 0.290 274 G C -1.603 173.253 174.900 -0.073 0.000 1.386 274 G CA -0.099 44.959 45.100 -0.070 0.000 0.872 274 G HN -0.105 nan 8.290 nan 0.000 0.475 275 Q N -1.547 118.228 119.800 -0.042 0.000 2.834 275 Q HA 0.655 4.995 4.340 0.000 0.000 0.381 275 Q C 0.052 176.030 176.000 -0.036 0.000 0.691 275 Q CA -0.029 55.755 55.803 -0.031 0.000 0.899 275 Q CB 2.076 30.781 28.738 -0.055 0.000 1.163 275 Q HN 1.756 nan 8.270 nan 0.000 0.475 276 G N -0.517 108.241 108.800 -0.071 0.000 2.270 276 G HA2 -0.124 3.836 3.960 0.000 0.000 0.268 276 G HA3 -0.124 3.836 3.960 0.000 0.000 0.268 276 G C -0.468 174.321 174.900 -0.185 0.000 1.312 276 G CA -0.210 44.794 45.100 -0.160 0.000 1.050 276 G HN 1.017 nan 8.290 nan 0.000 0.474 277 C N -1.725 117.356 119.300 -0.366 0.000 2.976 277 C HA 0.755 5.215 4.460 0.000 0.000 0.274 277 C C 1.403 176.251 174.990 -0.236 0.000 1.487 277 C CA -0.240 58.614 59.018 -0.274 0.000 1.789 277 C CB -1.862 25.732 27.740 -0.243 0.000 2.771 277 C HN 0.454 nan 8.230 nan 0.000 0.551 278 F N 2.256 122.215 119.950 0.015 0.000 2.500 278 F HA 0.553 5.080 4.527 0.000 0.000 0.285 278 F C 1.570 177.375 175.800 0.007 0.000 1.088 278 F CA 0.608 58.621 58.000 0.022 0.000 1.432 278 F CB -0.496 38.539 39.000 0.059 0.000 1.131 278 F HN 0.557 nan 8.300 nan 0.000 0.582 279 G N -0.561 108.352 108.800 0.188 0.000 2.317 279 G HA2 0.290 4.250 3.960 0.000 0.000 0.293 279 G HA3 0.290 4.250 3.960 0.000 0.000 0.293 279 G C -1.554 173.441 174.900 0.158 0.000 1.287 279 G CA -0.951 44.231 45.100 0.137 0.000 0.850 279 G HN -0.128 nan 8.290 nan 0.000 0.515 280 E N -1.116 119.210 120.200 0.210 0.000 2.232 280 E HA 0.639 4.989 4.350 0.000 0.000 0.264 280 E C -1.002 175.762 176.600 0.273 0.000 0.973 280 E CA -0.856 55.687 56.400 0.239 0.000 0.849 280 E CB 2.778 32.746 29.700 0.447 0.000 1.198 280 E HN 0.283 nan 8.360 nan 0.000 0.407 281 V N 1.772 121.779 119.914 0.155 0.000 2.443 281 V HA 0.286 4.406 4.120 0.000 0.000 0.293 281 V C -1.321 174.812 176.094 0.065 0.000 1.021 281 V CA -0.778 61.623 62.300 0.169 0.000 0.848 281 V CB 0.760 32.644 31.823 0.102 0.000 0.998 281 V HN 0.574 nan 8.190 nan 0.000 0.424 282 W N 3.935 125.253 121.300 0.029 0.000 2.689 282 W HA 0.684 5.344 4.660 0.000 0.000 0.340 282 W C 0.096 176.621 176.519 0.009 0.000 1.060 282 W CA -0.777 56.572 57.345 0.006 0.000 1.218 282 W CB 1.790 31.228 29.460 -0.037 0.000 1.410 282 W HN 0.336 nan 8.180 nan 0.000 0.528 283 M N 2.960 122.679 119.600 0.199 0.000 2.188 283 M HA 0.632 5.113 4.480 0.000 0.000 0.357 283 M C 0.025 176.361 176.300 0.061 0.000 1.204 283 M CA 0.363 55.694 55.300 0.051 0.000 1.095 283 M CB 0.388 32.909 32.600 -0.132 0.000 1.604 283 M HN 0.668 nan 8.290 nan 0.000 0.464 284 G N 2.650 111.458 108.800 0.013 0.000 2.782 284 G HA2 0.644 4.605 3.960 0.000 0.000 0.304 284 G HA3 0.644 4.605 3.960 0.000 0.000 0.304 284 G C -1.682 173.238 174.900 0.033 0.000 1.315 284 G CA -0.419 44.697 45.100 0.026 0.000 0.791 284 G HN 0.553 nan 8.290 nan 0.000 0.519 285 T N -0.037 114.555 114.554 0.064 0.000 2.863 285 T HA 0.509 4.859 4.350 0.000 0.000 0.285 285 T C -1.754 173.072 174.700 0.211 0.000 1.009 285 T CA -0.166 62.001 62.100 0.111 0.000 0.989 285 T CB 2.039 70.943 68.868 0.061 0.000 1.004 285 T HN 0.521 nan 8.240 nan 0.000 0.455 286 W N 2.958 124.274 121.300 0.026 0.000 2.632 286 W HA 0.472 5.132 4.660 0.000 0.000 0.328 286 W C 0.439 176.961 176.519 0.004 0.000 1.044 286 W CA -1.306 56.056 57.345 0.028 0.000 1.225 286 W CB 0.117 29.618 29.460 0.068 0.000 1.396 286 W HN 0.848 nan 8.180 nan 0.000 0.499 287 N N 3.235 121.830 118.700 -0.174 0.000 2.708 287 N HA -0.253 4.487 4.740 0.000 0.000 0.251 287 N C 1.041 176.463 175.510 -0.148 0.000 1.123 287 N CA 1.788 54.651 53.050 -0.312 0.000 0.739 287 N CB -1.106 36.990 38.487 -0.652 0.000 1.113 287 N HN 1.218 nan 8.380 nan 0.000 0.561 288 G N -1.386 107.386 108.800 -0.046 0.000 2.220 288 G HA2 -0.385 3.576 3.960 0.000 0.000 0.269 288 G HA3 -0.385 3.576 3.960 0.000 0.000 0.269 288 G C 0.669 175.549 174.900 -0.032 0.000 0.977 288 G CA 1.837 46.921 45.100 -0.026 0.000 0.634 288 G HN 0.550 nan 8.290 nan 0.000 0.539 289 T N -1.114 113.406 114.554 -0.057 0.000 2.989 289 T HA 0.344 4.695 4.350 0.000 0.000 0.250 289 T C 0.876 175.561 174.700 -0.025 0.000 0.981 289 T CA 1.691 63.758 62.100 -0.055 0.000 0.980 289 T CB 0.393 69.204 68.868 -0.095 0.000 1.133 289 T HN 0.344 nan 8.240 nan 0.000 0.489 290 T N 2.658 117.208 114.554 -0.007 0.000 2.794 290 T HA 0.494 4.845 4.350 0.000 0.000 0.280 290 T C -0.395 174.393 174.700 0.146 0.000 0.987 290 T CA -0.590 61.546 62.100 0.060 0.000 0.993 290 T CB 1.878 70.769 68.868 0.037 0.000 0.939 290 T HN 0.211 nan 8.240 nan 0.000 0.449 291 R N 2.534 123.120 120.500 0.144 0.000 2.340 291 R HA 0.582 4.923 4.340 0.000 0.000 0.300 291 R C -1.204 175.230 176.300 0.223 0.000 1.069 291 R CA -0.210 55.957 56.100 0.113 0.000 0.984 291 R CB 0.314 30.640 30.300 0.044 0.000 1.003 291 R HN 0.445 nan 8.270 nan 0.000 0.459 292 V N 2.619 122.628 119.914 0.159 0.000 3.078 292 V HA 0.682 4.802 4.120 0.000 0.000 0.311 292 V C -0.946 175.241 176.094 0.154 0.000 1.138 292 V CA -0.809 61.639 62.300 0.246 0.000 1.007 292 V CB 2.177 34.187 31.823 0.311 0.000 1.045 292 V HN 0.969 nan 8.190 nan 0.000 0.432 293 A N 3.252 126.174 122.820 0.171 0.000 2.330 293 A HA 0.926 5.247 4.320 0.000 0.000 0.327 293 A C -1.171 176.468 177.584 0.093 0.000 1.155 293 A CA -0.372 51.764 52.037 0.164 0.000 0.803 293 A CB 0.786 19.903 19.000 0.194 0.000 1.208 293 A HN 0.636 nan 8.150 nan 0.000 0.477 294 I N 1.719 122.356 120.570 0.112 0.000 2.410 294 I HA 0.316 4.487 4.170 0.000 0.000 0.286 294 I C 0.143 176.358 176.117 0.164 0.000 1.009 294 I CA -0.097 61.246 61.300 0.073 0.000 1.111 294 I CB 1.945 39.901 38.000 -0.073 0.000 1.262 294 I HN 0.621 nan 8.210 nan 0.000 0.443 295 K N 5.381 125.894 120.400 0.189 0.000 2.263 295 K HA 0.399 4.719 4.320 0.000 0.000 0.282 295 K C -0.071 176.786 176.600 0.429 0.000 1.089 295 K CA -0.329 56.130 56.287 0.286 0.000 0.907 295 K CB 0.614 33.254 32.500 0.234 0.000 1.148 295 K HN 0.767 nan 8.250 nan 0.000 0.470 296 T N 1.413 116.191 114.554 0.373 0.000 2.922 296 T HA 0.330 4.681 4.350 0.000 0.000 0.285 296 T C -0.255 174.487 174.700 0.070 0.000 1.005 296 T CA -1.019 61.279 62.100 0.330 0.000 1.061 296 T CB 1.114 70.163 68.868 0.301 0.000 1.007 296 T HN 0.373 nan 8.240 nan 0.000 0.502 297 L N 1.830 122.877 121.223 -0.294 0.000 2.272 297 L HA 0.538 4.878 4.340 0.000 0.000 0.289 297 L C -0.040 176.673 176.870 -0.262 0.000 1.032 297 L CA -0.488 53.956 54.840 -0.659 0.000 0.810 297 L CB 0.794 42.078 42.059 -1.292 0.000 1.205 297 L HN 0.698 nan 8.230 nan 0.000 0.422 298 K N 6.802 127.119 120.400 -0.138 0.000 2.349 298 K HA 0.305 4.625 4.320 0.000 0.000 0.289 298 K C -2.280 174.273 176.600 -0.079 0.000 1.064 298 K CA -1.459 54.792 56.287 -0.059 0.000 0.947 298 K CB 0.505 33.005 32.500 0.000 0.000 1.007 298 K HN 0.443 nan 8.250 nan 0.000 0.478 299 P HA -0.029 nan 4.420 nan 0.000 0.262 299 P C 0.549 177.824 177.300 -0.042 0.000 1.199 299 P CA 0.693 63.751 63.100 -0.070 0.000 0.763 299 P CB 0.825 32.491 31.700 -0.058 0.000 0.790 300 G N 2.555 111.331 108.800 -0.039 0.000 2.259 300 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 300 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 300 G C 1.212 176.111 174.900 -0.002 0.000 1.001 300 G CA 0.481 45.570 45.100 -0.018 0.000 0.627 300 G HN 0.553 nan 8.290 nan 0.000 0.501 301 T N -0.828 113.729 114.554 0.004 0.000 2.674 301 T HA 0.294 4.644 4.350 0.000 0.000 0.265 301 T C 1.111 175.845 174.700 0.057 0.000 1.039 301 T CA 2.005 64.133 62.100 0.048 0.000 1.150 301 T CB -0.251 68.672 68.868 0.092 0.000 0.864 301 T HN 1.539 nan 8.240 nan 0.000 0.427 302 M N -0.042 119.577 119.600 0.032 0.000 2.365 302 M HA 0.594 5.074 4.480 0.000 0.000 0.287 302 M C -0.355 175.955 176.300 0.017 0.000 1.154 302 M CA -0.872 54.445 55.300 0.028 0.000 0.941 302 M CB 2.113 34.733 32.600 0.034 0.000 1.704 302 M HN -0.085 nan 8.290 nan 0.000 0.479 303 S N 2.898 118.608 115.700 0.016 0.000 2.817 303 S HA 0.044 4.514 4.470 0.000 0.000 0.333 303 S C -1.198 173.429 174.600 0.045 0.000 1.227 303 S CA -0.270 57.940 58.200 0.017 0.000 1.027 303 S CB 0.418 63.626 63.200 0.013 0.000 0.732 303 S HN 0.714 nan 8.310 nan 0.000 0.499 304 P HA -0.151 nan 4.420 nan 0.000 0.216 304 P C 0.822 178.184 177.300 0.103 0.000 1.150 304 P CA 1.538 64.679 63.100 0.069 0.000 0.843 304 P CB 0.016 31.730 31.700 0.023 0.000 0.787 305 E N 0.022 120.254 120.200 0.053 0.000 2.150 305 E HA -0.055 4.295 4.350 0.000 0.000 0.193 305 E C 2.229 178.843 176.600 0.023 0.000 0.985 305 E CA 1.256 57.675 56.400 0.031 0.000 0.814 305 E CB -0.672 29.036 29.700 0.013 0.000 0.752 305 E HN 0.228 nan 8.360 nan 0.000 0.466 306 A N 0.227 123.068 122.820 0.035 0.000 2.016 306 A HA -0.055 4.266 4.320 0.000 0.000 0.217 306 A C 1.867 179.469 177.584 0.029 0.000 1.162 306 A CA 0.541 52.585 52.037 0.012 0.000 0.662 306 A CB -0.422 18.579 19.000 0.002 0.000 0.812 306 A HN 0.333 nan 8.150 nan 0.000 0.450 307 F N 0.303 120.214 119.950 -0.066 0.000 2.149 307 F HA 0.076 4.603 4.527 0.001 0.000 0.294 307 F C 1.611 177.376 175.800 -0.059 0.000 1.095 307 F CA 1.248 59.208 58.000 -0.066 0.000 1.276 307 F CB -0.174 38.801 39.000 -0.041 0.000 1.023 307 F HN 0.081 nan 8.300 nan 0.000 0.480 308 L N 0.489 121.682 121.223 -0.051 0.000 2.551 308 L HA -0.130 4.210 4.340 0.000 0.000 0.228 308 L C 2.262 179.026 176.870 -0.176 0.000 1.153 308 L CA 0.579 55.325 54.840 -0.156 0.000 0.851 308 L CB -0.679 41.376 42.059 -0.006 0.000 0.959 308 L HN 0.249 nan 8.230 nan 0.000 0.451 309 Q N 1.001 120.716 119.800 -0.141 0.000 2.152 309 Q HA -0.302 4.038 4.340 0.000 0.000 0.206 309 Q C 1.968 177.878 176.000 -0.150 0.000 0.985 309 Q CA 2.054 57.784 55.803 -0.121 0.000 0.863 309 Q CB -0.131 28.549 28.738 -0.095 0.000 0.904 309 Q HN 0.537 nan 8.270 nan 0.000 0.422 310 E N -1.270 118.802 120.200 -0.214 0.000 2.110 310 E HA -0.186 4.164 4.350 0.000 0.000 0.193 310 E C 1.587 178.067 176.600 -0.200 0.000 0.988 310 E CA 1.038 57.325 56.400 -0.189 0.000 0.804 310 E CB -0.218 29.331 29.700 -0.252 0.000 0.745 310 E HN 0.469 nan 8.360 nan 0.000 0.458 311 A N 0.589 123.257 122.820 -0.254 0.000 2.014 311 A HA -0.129 4.191 4.320 0.000 0.000 0.218 311 A C 2.023 179.419 177.584 -0.313 0.000 1.163 311 A CA 0.764 52.629 52.037 -0.287 0.000 0.652 311 A CB -0.167 18.674 19.000 -0.265 0.000 0.808 311 A HN 0.217 nan 8.150 nan 0.000 0.449 312 Q N -0.185 119.480 119.800 -0.224 0.000 2.167 312 Q HA -0.073 4.268 4.340 0.000 0.000 0.202 312 Q C 2.234 178.128 176.000 -0.177 0.000 0.970 312 Q CA 1.487 57.181 55.803 -0.183 0.000 0.855 312 Q CB -0.792 27.884 28.738 -0.104 0.000 0.911 312 Q HN 0.497 nan 8.270 nan 0.000 0.438 313 V N 0.908 120.718 119.914 -0.173 0.000 2.323 313 V HA -0.196 3.925 4.120 0.000 0.000 0.244 313 V C 2.280 178.140 176.094 -0.391 0.000 1.041 313 V CA 1.492 63.665 62.300 -0.211 0.000 1.025 313 V CB -0.521 31.216 31.823 -0.143 0.000 0.656 313 V HN 0.299 nan 8.190 nan 0.000 0.451 314 M N -0.636 118.718 119.600 -0.411 0.000 2.374 314 M HA -0.170 4.311 4.480 0.000 0.000 0.264 314 M C 2.137 178.157 176.300 -0.466 0.000 1.067 314 M CA 1.561 56.581 55.300 -0.466 0.000 1.103 314 M CB -0.413 31.960 32.600 -0.378 0.000 1.402 314 M HN 0.206 nan 8.290 nan 0.000 0.444 315 K N 0.048 120.131 120.400 -0.528 0.000 2.097 315 K HA -0.067 4.254 4.320 0.000 0.000 0.205 315 K C 2.065 178.553 176.600 -0.186 0.000 1.050 315 K CA 0.876 56.836 56.287 -0.545 0.000 0.938 315 K CB 0.142 32.278 32.500 -0.607 0.000 0.718 315 K HN 0.117 nan 8.250 nan 0.000 0.442 316 K N 0.396 120.679 120.400 -0.194 0.000 2.067 316 K HA 0.063 4.384 4.320 0.000 0.000 0.203 316 K C 0.611 177.128 176.600 -0.138 0.000 1.048 316 K CA 0.621 56.837 56.287 -0.118 0.000 0.954 316 K CB 0.020 32.454 32.500 -0.110 0.000 0.737 316 K HN 0.115 nan 8.250 nan 0.000 0.444 317 L N 2.115 123.172 121.223 -0.278 0.000 2.265 317 L HA 0.291 4.631 4.340 0.000 0.000 0.288 317 L C 0.236 177.042 176.870 -0.107 0.000 1.058 317 L CA -0.391 54.346 54.840 -0.172 0.000 0.809 317 L CB 0.859 42.659 42.059 -0.430 0.000 1.179 317 L HN 0.021 nan 8.230 nan 0.000 0.429 318 R N 3.714 124.202 120.500 -0.021 0.000 2.538 318 R HA 0.507 4.847 4.340 0.000 0.000 0.292 318 R C -1.507 174.555 176.300 -0.397 0.000 1.008 318 R CA -0.547 55.474 56.100 -0.132 0.000 0.896 318 R CB 1.457 31.743 30.300 -0.023 0.000 1.187 318 R HN 0.706 nan 8.270 nan 0.000 0.440 319 H N 2.315 121.108 119.070 -0.463 0.000 3.068 319 H HA 0.016 4.572 4.556 0.000 0.000 0.342 319 H C -0.122 175.068 175.328 -0.229 0.000 1.284 319 H CA -0.078 55.657 56.048 -0.522 0.000 1.181 319 H CB 2.013 31.258 29.762 -0.861 0.000 1.898 319 H HN 0.871 nan 8.280 nan 0.000 0.540 320 E N 1.506 121.310 120.200 -0.659 0.000 2.265 320 E HA -0.104 4.247 4.350 0.000 0.000 0.196 320 E C 0.097 176.634 176.600 -0.105 0.000 0.996 320 E CA 0.869 57.076 56.400 -0.322 0.000 0.832 320 E CB 0.234 29.733 29.700 -0.336 0.000 0.756 320 E HN 0.193 nan 8.360 nan 0.000 0.491 321 K N 0.699 121.150 120.400 0.085 0.000 2.455 321 K HA 0.320 4.641 4.320 0.000 0.000 0.206 321 K C -0.161 176.544 176.600 0.174 0.000 1.027 321 K CA -0.027 56.356 56.287 0.160 0.000 1.113 321 K CB 0.849 33.471 32.500 0.202 0.000 0.850 321 K HN 0.192 nan 8.250 nan 0.000 0.503 322 L N 1.403 122.725 121.223 0.165 0.000 2.313 322 L HA 0.368 4.709 4.340 0.000 0.000 0.283 322 L C 0.173 177.121 176.870 0.130 0.000 1.013 322 L CA -1.210 53.754 54.840 0.207 0.000 0.816 322 L CB 1.938 44.101 42.059 0.173 0.000 1.236 322 L HN -0.305 nan 8.230 nan 0.000 0.419 323 V N 2.885 122.901 119.914 0.169 0.000 2.644 323 V HA -0.087 4.033 4.120 0.000 0.000 0.305 323 V C 0.412 176.526 176.094 0.033 0.000 1.053 323 V CA 0.332 62.676 62.300 0.074 0.000 1.186 323 V CB 0.717 32.575 31.823 0.059 0.000 0.895 323 V HN 0.799 nan 8.190 nan 0.000 0.490 324 Q N 3.396 123.168 119.800 -0.046 0.000 2.293 324 Q HA 0.466 4.806 4.340 0.000 0.000 0.261 324 Q C -0.825 175.096 176.000 -0.132 0.000 0.960 324 Q CA -1.026 54.747 55.803 -0.051 0.000 0.882 324 Q CB 1.810 30.574 28.738 0.044 0.000 1.275 324 Q HN 0.700 nan 8.270 nan 0.000 0.445 325 L N 4.291 125.465 121.223 -0.081 0.000 2.410 325 L HA 0.038 4.378 4.340 0.000 0.000 0.273 325 L C -0.490 176.550 176.870 0.283 0.000 1.152 325 L CA 0.528 55.324 54.840 -0.073 0.000 0.855 325 L CB 0.312 42.203 42.059 -0.280 0.000 1.129 325 L HN 0.716 nan 8.230 nan 0.000 0.463 326 Y N 4.094 124.472 120.300 0.131 0.000 2.284 326 Y HA 0.592 5.142 4.550 0.000 0.000 0.293 326 Y C 0.982 176.940 175.900 0.095 0.000 1.140 326 Y CA 0.107 58.285 58.100 0.132 0.000 1.153 326 Y CB -0.600 37.810 38.460 -0.084 0.000 1.114 326 Y HN 0.680 nan 8.280 nan 0.000 0.521 327 A N -0.510 122.333 122.820 0.040 0.000 2.593 327 A HA 0.729 5.049 4.320 0.000 0.000 0.290 327 A C -1.452 176.143 177.584 0.019 0.000 1.126 327 A CA -0.179 51.855 52.037 -0.004 0.000 0.695 327 A CB 1.181 19.896 19.000 -0.476 0.000 1.290 327 A HN 0.113 nan 8.150 nan 0.000 0.414 328 V N -2.257 117.703 119.914 0.077 0.000 2.962 328 V HA 0.902 5.023 4.120 0.000 0.000 0.313 328 V C -0.987 175.155 176.094 0.080 0.000 1.099 328 V CA -0.804 61.536 62.300 0.067 0.000 0.971 328 V CB 1.494 33.351 31.823 0.056 0.000 1.028 328 V HN 0.909 nan 8.190 nan 0.000 0.430 329 V N 2.833 122.802 119.914 0.092 0.000 2.409 329 V HA 0.383 4.503 4.120 0.000 0.000 0.290 329 V C 0.781 176.871 176.094 -0.006 0.000 1.017 329 V CA 0.237 62.567 62.300 0.050 0.000 0.841 329 V CB 1.346 33.207 31.823 0.063 0.000 1.003 329 V HN 1.056 nan 8.190 nan 0.000 0.426 330 S N 2.471 118.171 115.700 -0.001 0.000 2.501 330 S HA 0.080 4.550 4.470 0.000 0.000 0.220 330 S C 0.646 175.215 174.600 -0.051 0.000 0.997 330 S CA 0.039 58.234 58.200 -0.009 0.000 0.919 330 S CB 0.062 63.271 63.200 0.015 0.000 0.778 330 S HN 0.835 nan 8.310 nan 0.000 0.523 331 E N 2.422 122.579 120.200 -0.072 0.000 2.292 331 E HA 0.065 4.416 4.350 0.000 0.000 0.265 331 E C -0.252 176.245 176.600 -0.172 0.000 1.093 331 E CA -0.014 56.330 56.400 -0.094 0.000 0.922 331 E CB 0.346 30.001 29.700 -0.074 0.000 1.001 331 E HN 0.324 nan 8.360 nan 0.000 0.444 332 E N 4.600 124.714 120.200 -0.143 0.000 2.376 332 E HA 0.043 4.393 4.350 0.000 0.000 0.266 332 E C -1.872 174.617 176.600 -0.185 0.000 1.009 332 E CA -1.635 54.659 56.400 -0.177 0.000 0.902 332 E CB 0.481 30.110 29.700 -0.119 0.000 0.972 332 E HN 0.252 nan 8.360 nan 0.000 0.439 333 P HA 0.060 nan 4.420 nan 0.000 0.271 333 P C -0.610 176.326 177.300 -0.606 0.000 1.226 333 P CA 0.278 63.180 63.100 -0.330 0.000 0.765 333 P CB 0.398 31.961 31.700 -0.228 0.000 0.835 334 I N 4.069 124.396 120.570 -0.404 0.000 2.441 334 I HA 0.094 4.264 4.170 0.000 0.000 0.287 334 I C 0.113 176.144 176.117 -0.142 0.000 1.049 334 I CA -0.274 60.848 61.300 -0.296 0.000 1.381 334 I CB 0.095 38.036 38.000 -0.099 0.000 1.409 334 I HN 0.279 nan 8.210 nan 0.000 0.523 335 Y N 6.102 126.466 120.300 0.106 0.000 2.509 335 Y HA 0.614 5.164 4.550 0.000 0.000 0.341 335 Y C 0.019 176.010 175.900 0.151 0.000 1.038 335 Y CA -1.391 56.787 58.100 0.130 0.000 1.089 335 Y CB 1.268 39.751 38.460 0.038 0.000 1.241 335 Y HN 0.281 nan 8.280 nan 0.000 0.468 336 I N 2.670 123.425 120.570 0.308 0.000 2.418 336 I HA 0.382 4.553 4.170 0.000 0.000 0.287 336 I C -1.154 174.987 176.117 0.041 0.000 1.008 336 I CA -0.897 60.463 61.300 0.100 0.000 1.104 336 I CB 1.621 39.603 38.000 -0.029 0.000 1.264 336 I HN 0.210 nan 8.210 nan 0.000 0.438 337 V N 5.530 125.427 119.914 -0.029 0.000 2.347 337 V HA 0.502 4.623 4.120 0.000 0.000 0.280 337 V C 0.332 176.352 176.094 -0.123 0.000 1.021 337 V CA -0.249 62.001 62.300 -0.084 0.000 0.847 337 V CB 1.469 33.159 31.823 -0.222 0.000 0.990 337 V HN 0.889 nan 8.190 nan 0.000 0.444 338 T N 1.138 115.586 114.554 -0.176 0.000 2.864 338 T HA 0.611 4.962 4.350 0.000 0.000 0.289 338 T C -0.361 173.976 174.700 -0.606 0.000 1.082 338 T CA -0.913 60.945 62.100 -0.402 0.000 1.009 338 T CB 1.851 70.589 68.868 -0.216 0.000 1.234 338 T HN 0.758 nan 8.240 nan 0.000 0.526 339 E N 0.595 120.303 120.200 -0.819 0.000 2.413 339 E HA 0.151 4.501 4.350 0.000 0.000 0.263 339 E C -1.096 175.478 176.600 -0.043 0.000 1.015 339 E CA -0.802 55.334 56.400 -0.440 0.000 0.916 339 E CB 0.198 29.765 29.700 -0.221 0.000 0.947 339 E HN 0.612 nan 8.360 nan 0.000 0.440 340 Y N 4.133 124.433 120.300 -0.000 0.000 2.359 340 Y HA 0.180 4.731 4.550 0.001 0.000 0.334 340 Y C -0.623 175.289 175.900 0.019 0.000 1.058 340 Y CA -0.925 57.191 58.100 0.027 0.000 1.244 340 Y CB 0.824 39.329 38.460 0.075 0.000 1.187 340 Y HN 0.481 nan 8.280 nan 0.000 0.510 341 M N 6.567 125.838 119.600 -0.549 0.000 2.055 341 M HA 0.138 4.619 4.480 0.000 0.000 0.346 341 M C 1.183 177.017 176.300 -0.776 0.000 1.074 341 M CA -0.226 54.767 55.300 -0.512 0.000 1.009 341 M CB 0.782 33.227 32.600 -0.259 0.000 1.423 341 M HN 0.874 nan 8.290 nan 0.000 0.410 342 S N 2.634 117.899 115.700 -0.726 0.000 2.400 342 S HA -0.093 4.377 4.470 0.000 0.000 0.232 342 S C 1.174 175.659 174.600 -0.192 0.000 1.025 342 S CA 0.976 58.863 58.200 -0.521 0.000 0.993 342 S CB -0.039 63.079 63.200 -0.137 0.000 0.808 342 S HN 0.666 nan 8.310 nan 0.000 0.478 343 K N 1.472 121.778 120.400 -0.156 0.000 2.374 343 K HA 0.346 4.667 4.320 0.000 0.000 0.196 343 K C 1.287 177.899 176.600 0.020 0.000 1.023 343 K CA 0.384 56.667 56.287 -0.007 0.000 1.103 343 K CB 0.247 32.732 32.500 -0.026 0.000 0.848 343 K HN 0.532 nan 8.250 nan 0.000 0.528 344 G N 1.683 110.440 108.800 -0.072 0.000 2.553 344 G HA2 -0.287 3.674 3.960 0.000 0.000 0.242 344 G HA3 -0.287 3.674 3.960 0.000 0.000 0.242 344 G C -0.274 174.604 174.900 -0.036 0.000 1.277 344 G CA -0.147 44.933 45.100 -0.032 0.000 0.910 344 G HN 0.236 nan 8.290 nan 0.000 0.576 345 S N -0.614 115.088 115.700 0.004 0.000 2.562 345 S HA 0.338 4.808 4.470 0.000 0.000 0.281 345 S C 1.628 176.251 174.600 0.038 0.000 1.333 345 S CA 0.472 58.674 58.200 0.002 0.000 1.052 345 S CB 1.050 64.256 63.200 0.010 0.000 0.884 345 S HN 1.747 nan 8.310 nan 0.000 0.506 346 L N 5.702 126.930 121.223 0.008 0.000 2.046 346 L HA 0.025 4.365 4.340 0.000 0.000 0.208 346 L C 2.028 178.968 176.870 0.116 0.000 1.077 346 L CA 1.800 56.668 54.840 0.047 0.000 0.747 346 L CB -0.983 41.080 42.059 0.006 0.000 0.896 346 L HN 0.832 nan 8.230 nan 0.000 0.432 347 L N -0.263 121.004 121.223 0.073 0.000 1.989 347 L HA -0.251 4.089 4.340 0.000 0.000 0.211 347 L C 2.053 178.978 176.870 0.090 0.000 1.071 347 L CA 2.135 57.022 54.840 0.079 0.000 0.749 347 L CB -0.986 41.101 42.059 0.047 0.000 0.890 347 L HN 0.327 nan 8.230 nan 0.000 0.431 348 D N -1.212 119.240 120.400 0.087 0.000 2.144 348 D HA -0.220 4.420 4.640 0.000 0.000 0.199 348 D C 2.013 178.380 176.300 0.111 0.000 0.984 348 D CA 1.319 55.368 54.000 0.080 0.000 0.834 348 D CB -0.312 40.528 40.800 0.067 0.000 0.955 348 D HN 0.390 nan 8.370 nan 0.000 0.465 349 F N 0.774 120.725 119.950 0.002 0.000 2.102 349 F HA -0.166 4.362 4.527 0.000 0.000 0.298 349 F C 1.999 177.806 175.800 0.011 0.000 1.105 349 F CA 0.856 58.860 58.000 0.007 0.000 1.239 349 F CB -0.097 38.905 39.000 0.004 0.000 0.991 349 F HN -0.119 nan 8.300 nan 0.000 0.474 350 L N 0.479 121.806 121.223 0.173 0.000 2.083 350 L HA -0.180 4.160 4.340 0.000 0.000 0.209 350 L C 2.219 179.087 176.870 -0.003 0.000 1.083 350 L CA 1.782 56.669 54.840 0.079 0.000 0.752 350 L CB -0.967 41.159 42.059 0.111 0.000 0.899 350 L HN 0.072 nan 8.230 nan 0.000 0.433 351 K N -1.330 119.074 120.400 0.007 0.000 2.305 351 K HA 0.072 4.392 4.320 0.000 0.000 0.199 351 K C 1.308 177.880 176.600 -0.046 0.000 1.047 351 K CA 0.531 56.812 56.287 -0.009 0.000 0.976 351 K CB -0.103 32.406 32.500 0.015 0.000 0.765 351 K HN 0.394 nan 8.250 nan 0.000 0.474 352 G N 0.355 109.110 108.800 -0.076 0.000 2.582 352 G HA2 -0.067 3.893 3.960 0.000 0.000 0.232 352 G HA3 -0.067 3.893 3.960 0.000 0.000 0.232 352 G C 0.452 175.260 174.900 -0.154 0.000 1.458 352 G CA -0.295 44.745 45.100 -0.102 0.000 1.062 352 G HN 0.097 nan 8.290 nan 0.000 0.566 353 E N -0.957 119.153 120.200 -0.149 0.000 2.110 353 E HA -0.135 4.215 4.350 0.000 0.000 0.193 353 E C 2.266 178.777 176.600 -0.149 0.000 0.988 353 E CA 0.964 57.291 56.400 -0.122 0.000 0.804 353 E CB -0.072 29.588 29.700 -0.067 0.000 0.745 353 E HN 0.280 nan 8.360 nan 0.000 0.458 354 M N -0.263 119.168 119.600 -0.283 0.000 2.506 354 M HA 0.044 4.525 4.480 0.000 0.000 0.260 354 M C 2.204 178.355 176.300 -0.248 0.000 1.104 354 M CA 0.834 55.964 55.300 -0.282 0.000 1.112 354 M CB -0.869 31.333 32.600 -0.662 0.000 1.401 354 M HN 0.153 nan 8.290 nan 0.000 0.473 355 G N 2.470 111.106 108.800 -0.272 0.000 2.574 355 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 355 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 355 G C 1.527 176.337 174.900 -0.150 0.000 1.173 355 G CA 1.624 46.627 45.100 -0.161 0.000 0.772 355 G HN 0.649 nan 8.290 nan 0.000 0.585 356 K N -0.757 119.484 120.400 -0.264 0.000 2.362 356 K HA 0.007 4.328 4.320 0.000 0.000 0.200 356 K C 1.907 178.255 176.600 -0.421 0.000 1.046 356 K CA 1.185 57.244 56.287 -0.381 0.000 0.952 356 K CB -0.343 31.828 32.500 -0.549 0.000 0.753 356 K HN 0.505 nan 8.250 nan 0.000 0.466 357 Y N 1.421 121.702 120.300 -0.032 0.000 2.503 357 Y HA 0.222 4.773 4.550 0.000 0.000 0.278 357 Y C 0.667 176.575 175.900 0.014 0.000 1.111 357 Y CA -0.822 57.272 58.100 -0.010 0.000 1.270 357 Y CB 0.346 38.797 38.460 -0.016 0.000 1.063 357 Y HN -0.140 nan 8.280 nan 0.000 0.548 358 L N 2.114 123.412 121.223 0.126 0.000 2.453 358 L HA 0.169 4.509 4.340 0.000 0.000 0.272 358 L C 0.210 177.139 176.870 0.098 0.000 1.182 358 L CA 0.098 55.008 54.840 0.117 0.000 0.858 358 L CB 0.236 42.368 42.059 0.121 0.000 1.120 358 L HN 0.084 nan 8.230 nan 0.000 0.474 359 R N 1.710 122.271 120.500 0.102 0.000 2.930 359 R HA 0.369 4.710 4.340 0.000 0.000 0.257 359 R C 0.959 177.318 176.300 0.097 0.000 1.107 359 R CA -1.014 55.156 56.100 0.117 0.000 0.999 359 R CB 0.900 31.291 30.300 0.151 0.000 1.209 359 R HN 0.543 nan 8.270 nan 0.000 0.486 360 L N 1.443 122.741 121.223 0.126 0.000 2.034 360 L HA -0.216 4.124 4.340 0.000 0.000 0.217 360 L C -0.728 176.189 176.870 0.077 0.000 1.077 360 L CA 2.506 57.403 54.840 0.095 0.000 0.769 360 L CB -1.244 40.870 42.059 0.092 0.000 0.890 360 L HN 0.385 nan 8.230 nan 0.000 0.435 361 P HA -0.171 nan 4.420 nan 0.000 0.216 361 P C 1.374 178.659 177.300 -0.025 0.000 1.150 361 P CA 1.265 64.182 63.100 -0.305 0.000 0.837 361 P CB 0.074 31.440 31.700 -0.557 0.000 0.786 362 Q N -0.908 118.895 119.800 0.004 0.000 2.083 362 Q HA -0.032 4.308 4.340 0.000 0.000 0.198 362 Q C 2.181 178.224 176.000 0.071 0.000 0.969 362 Q CA 1.138 56.970 55.803 0.049 0.000 0.838 362 Q CB -0.970 27.813 28.738 0.074 0.000 0.900 362 Q HN 0.220 nan 8.270 nan 0.000 0.436 363 L N -0.651 120.617 121.223 0.074 0.000 2.046 363 L HA -0.157 4.183 4.340 0.000 0.000 0.208 363 L C 2.122 179.020 176.870 0.048 0.000 1.077 363 L CA 0.742 55.620 54.840 0.063 0.000 0.747 363 L CB -0.489 41.603 42.059 0.055 0.000 0.896 363 L HN 0.099 nan 8.230 nan 0.000 0.432 364 V N 0.077 120.029 119.914 0.063 0.000 2.427 364 V HA -0.298 3.822 4.120 0.000 0.000 0.248 364 V C 2.135 178.279 176.094 0.084 0.000 1.051 364 V CA 2.100 64.420 62.300 0.033 0.000 1.048 364 V CB -0.467 31.363 31.823 0.012 0.000 0.666 364 V HN 0.523 nan 8.190 nan 0.000 0.456 365 D N -0.393 120.072 120.400 0.108 0.000 2.117 365 D HA -0.183 4.458 4.640 0.000 0.000 0.198 365 D C 2.174 178.519 176.300 0.076 0.000 0.982 365 D CA 1.422 55.478 54.000 0.093 0.000 0.828 365 D CB -0.106 40.739 40.800 0.076 0.000 0.967 365 D HN 0.366 nan 8.370 nan 0.000 0.464 366 M N 0.242 119.881 119.600 0.064 0.000 2.086 366 M HA -0.105 4.375 4.480 0.000 0.000 0.261 366 M C 2.436 178.787 176.300 0.084 0.000 1.067 366 M CA 1.618 56.949 55.300 0.052 0.000 1.116 366 M CB -0.344 32.277 32.600 0.036 0.000 1.348 366 M HN 0.135 nan 8.290 nan 0.000 0.407 367 A N 0.481 123.358 122.820 0.096 0.000 1.940 367 A HA -0.091 4.229 4.320 0.000 0.000 0.219 367 A C 2.381 180.139 177.584 0.291 0.000 1.176 367 A CA 2.022 54.167 52.037 0.179 0.000 0.631 367 A CB -0.965 18.097 19.000 0.103 0.000 0.814 367 A HN 0.521 nan 8.150 nan 0.000 0.446 368 A N -0.711 122.219 122.820 0.184 0.000 1.930 368 A HA -0.179 4.141 4.320 0.000 0.000 0.217 368 A C 2.105 179.765 177.584 0.127 0.000 1.175 368 A CA 1.576 53.705 52.037 0.153 0.000 0.627 368 A CB -0.489 18.577 19.000 0.109 0.000 0.815 368 A HN 0.682 nan 8.150 nan 0.000 0.443 369 Q N -0.421 119.446 119.800 0.112 0.000 2.079 369 Q HA -0.056 4.285 4.340 0.000 0.000 0.200 369 Q C 1.992 178.053 176.000 0.101 0.000 0.974 369 Q CA 1.435 57.294 55.803 0.093 0.000 0.840 369 Q CB -0.346 28.430 28.738 0.063 0.000 0.898 369 Q HN 0.735 nan 8.270 nan 0.000 0.430 370 I N 1.034 121.685 120.570 0.135 0.000 2.208 370 I HA -0.285 3.885 4.170 0.000 0.000 0.245 370 I C 2.462 178.630 176.117 0.086 0.000 1.097 370 I CA 1.064 62.454 61.300 0.149 0.000 1.363 370 I CB -0.475 37.682 38.000 0.262 0.000 1.051 370 I HN 0.156 nan 8.210 nan 0.000 0.413 371 A N -0.174 122.712 122.820 0.112 0.000 1.972 371 A HA -0.235 4.085 4.320 0.000 0.000 0.219 371 A C 2.492 180.043 177.584 -0.054 0.000 1.169 371 A CA 2.158 54.140 52.037 -0.091 0.000 0.635 371 A CB -0.723 18.230 19.000 -0.078 0.000 0.810 371 A HN 0.425 nan 8.150 nan 0.000 0.446 372 S N -0.524 115.189 115.700 0.021 0.000 2.356 372 S HA -0.028 4.442 4.470 0.000 0.000 0.223 372 S C 2.090 176.666 174.600 -0.039 0.000 1.032 372 S CA 1.813 60.042 58.200 0.048 0.000 1.005 372 S CB -0.741 62.538 63.200 0.131 0.000 0.867 372 S HN 0.668 nan 8.310 nan 0.000 0.449 373 G N 1.515 110.304 108.800 -0.019 0.000 2.418 373 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 373 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 373 G C 1.456 176.261 174.900 -0.158 0.000 1.158 373 G CA 1.046 46.101 45.100 -0.075 0.000 0.771 373 G HN 0.439 nan 8.290 nan 0.000 0.545 374 M N 1.160 120.577 119.600 -0.305 0.000 2.296 374 M HA 0.140 4.621 4.480 0.000 0.000 0.265 374 M C 2.903 178.884 176.300 -0.532 0.000 1.064 374 M CA 0.823 55.724 55.300 -0.665 0.000 1.109 374 M CB -1.097 30.588 32.600 -1.525 0.000 1.396 374 M HN 0.319 nan 8.290 nan 0.000 0.430 375 A N -0.916 121.760 122.820 -0.240 0.000 1.969 375 A HA -0.203 4.118 4.320 0.000 0.000 0.218 375 A C 2.122 179.675 177.584 -0.052 0.000 1.169 375 A CA 1.197 53.221 52.037 -0.022 0.000 0.635 375 A CB -0.942 18.083 19.000 0.042 0.000 0.810 375 A HN 0.505 nan 8.150 nan 0.000 0.445 376 Y N 0.638 120.770 120.300 -0.279 0.000 2.133 376 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 376 Y C 2.261 178.073 175.900 -0.147 0.000 1.134 376 Y CA 1.842 59.765 58.100 -0.294 0.000 1.133 376 Y CB -0.521 37.528 38.460 -0.686 0.000 0.987 376 Y HN 0.040 nan 8.280 nan 0.000 0.502 377 V N 1.380 121.137 119.914 -0.261 0.000 2.278 377 V HA -0.402 3.719 4.120 0.000 0.000 0.251 377 V C 2.437 178.470 176.094 -0.101 0.000 1.062 377 V CA 2.461 64.649 62.300 -0.186 0.000 1.038 377 V CB -0.944 30.878 31.823 -0.000 0.000 0.646 377 V HN 0.607 nan 8.190 nan 0.000 0.447 378 E N 0.232 120.403 120.200 -0.048 0.000 2.038 378 E HA -0.312 4.038 4.350 0.000 0.000 0.195 378 E C 2.396 178.992 176.600 -0.007 0.000 1.000 378 E CA 1.790 58.223 56.400 0.055 0.000 0.803 378 E CB -0.204 29.598 29.700 0.171 0.000 0.750 378 E HN 0.464 nan 8.360 nan 0.000 0.448 379 R N -0.635 119.821 120.500 -0.074 0.000 2.117 379 R HA -0.099 4.241 4.340 0.000 0.000 0.243 379 R C 2.016 178.249 176.300 -0.113 0.000 1.143 379 R CA 1.883 57.932 56.100 -0.084 0.000 0.968 379 R CB 0.006 30.245 30.300 -0.101 0.000 0.863 379 R HN 0.318 nan 8.270 nan 0.000 0.444 380 M N 0.052 119.532 119.600 -0.200 0.000 2.495 380 M HA 0.091 4.572 4.480 0.000 0.000 0.237 380 M C -0.242 176.107 176.300 0.080 0.000 1.131 380 M CA 0.538 55.778 55.300 -0.100 0.000 1.032 380 M CB -0.546 31.906 32.600 -0.247 0.000 1.513 380 M HN 0.159 nan 8.290 nan 0.000 0.488 381 N N -0.395 118.329 118.700 0.040 0.000 2.758 381 N HA -0.221 4.519 4.740 0.000 0.000 0.248 381 N C -1.045 174.451 175.510 -0.023 0.000 1.076 381 N CA 0.365 53.425 53.050 0.017 0.000 0.696 381 N CB -1.725 36.746 38.487 -0.026 0.000 0.979 381 N HN 0.365 nan 8.380 nan 0.000 0.550 382 Y N -0.683 119.593 120.300 -0.041 0.000 2.534 382 Y HA 0.678 5.228 4.550 0.000 0.000 0.329 382 Y C 0.307 176.239 175.900 0.054 0.000 1.154 382 Y CA -0.909 57.186 58.100 -0.008 0.000 1.192 382 Y CB 1.491 39.930 38.460 -0.035 0.000 1.275 382 Y HN -0.063 nan 8.280 nan 0.000 0.491 383 V N 2.940 122.986 119.914 0.221 0.000 2.588 383 V HA 0.204 4.324 4.120 0.000 0.000 0.304 383 V C 0.181 176.437 176.094 0.269 0.000 1.042 383 V CA -0.298 62.144 62.300 0.236 0.000 0.877 383 V CB 1.320 33.258 31.823 0.192 0.000 0.996 383 V HN 1.013 nan 8.190 nan 0.000 0.425 384 H N 5.892 125.087 119.070 0.208 0.000 2.307 384 H HA 0.090 4.646 4.556 0.000 0.000 0.303 384 H C 1.446 176.855 175.328 0.135 0.000 1.073 384 H CA 2.151 58.302 56.048 0.172 0.000 1.338 384 H CB 0.382 30.205 29.762 0.102 0.000 1.389 384 H HN 0.829 nan 8.280 nan 0.000 0.503 385 R N -0.907 119.821 120.500 0.380 0.000 3.653 385 R HA -0.150 4.190 4.340 0.000 0.000 0.485 385 R C -0.401 176.159 176.300 0.433 0.000 0.840 385 R CA 1.147 57.453 56.100 0.343 0.000 1.409 385 R CB -1.485 28.868 30.300 0.088 0.000 2.089 385 R HN 0.335 nan 8.270 nan 0.000 0.482 386 D N 0.278 120.986 120.400 0.514 0.000 2.785 386 D HA 0.138 4.778 4.640 0.000 0.000 0.324 386 D C -1.048 175.376 176.300 0.208 0.000 1.523 386 D CA -0.331 53.870 54.000 0.335 0.000 0.789 386 D CB 0.362 41.267 40.800 0.174 0.000 1.171 386 D HN -0.005 nan 8.370 nan 0.000 0.447 387 L N 2.327 123.630 121.223 0.134 0.000 2.385 387 L HA 0.425 4.765 4.340 0.000 0.000 0.281 387 L C -0.242 176.650 176.870 0.037 0.000 1.106 387 L CA 0.702 55.488 54.840 -0.090 0.000 0.856 387 L CB -0.299 41.773 42.059 0.022 0.000 1.186 387 L HN 0.143 nan 8.230 nan 0.000 0.453 388 R N 3.069 123.511 120.500 -0.097 0.000 2.780 388 R HA 0.575 4.915 4.340 0.000 0.000 0.280 388 R C 0.240 176.474 176.300 -0.110 0.000 1.016 388 R CA -0.275 55.772 56.100 -0.088 0.000 0.854 388 R CB 0.049 29.960 30.300 -0.648 0.000 1.293 388 R HN 0.218 nan 8.270 nan 0.000 0.483 389 A N 0.616 123.428 122.820 -0.012 0.000 2.024 389 A HA -0.050 4.270 4.320 0.000 0.000 0.220 389 A C 2.002 179.558 177.584 -0.047 0.000 1.164 389 A CA 2.081 54.121 52.037 0.004 0.000 0.643 389 A CB -1.050 17.997 19.000 0.078 0.000 0.806 389 A HN 0.791 nan 8.150 nan 0.000 0.451 390 A N -0.336 122.416 122.820 -0.113 0.000 2.067 390 A HA -0.094 4.226 4.320 0.000 0.000 0.219 390 A C 1.466 178.990 177.584 -0.100 0.000 1.158 390 A CA 1.436 53.410 52.037 -0.106 0.000 0.661 390 A CB -0.295 18.612 19.000 -0.155 0.000 0.801 390 A HN 0.498 nan 8.150 nan 0.000 0.452 391 N N -0.243 118.382 118.700 -0.124 0.000 2.214 391 N HA 0.202 4.942 4.740 0.000 0.000 0.214 391 N C -0.575 174.857 175.510 -0.130 0.000 1.132 391 N CA 0.081 53.058 53.050 -0.121 0.000 0.856 391 N CB 0.631 39.045 38.487 -0.121 0.000 1.020 391 N HN 0.259 nan 8.380 nan 0.000 0.509 392 I N 1.507 122.018 120.570 -0.098 0.000 2.377 392 I HA 0.358 4.528 4.170 0.000 0.000 0.293 392 I C 0.236 176.307 176.117 -0.076 0.000 0.987 392 I CA -0.546 60.705 61.300 -0.082 0.000 1.185 392 I CB 1.428 39.395 38.000 -0.055 0.000 1.341 392 I HN -0.221 nan 8.210 nan 0.000 0.455 393 L N 5.815 126.989 121.223 -0.083 0.000 2.334 393 L HA 0.648 4.988 4.340 0.000 0.000 0.273 393 L C -0.421 176.366 176.870 -0.138 0.000 1.013 393 L CA -0.940 53.840 54.840 -0.100 0.000 0.816 393 L CB 2.320 44.324 42.059 -0.092 0.000 1.278 393 L HN 0.228 nan 8.230 nan 0.000 0.431 394 V N 1.139 120.937 119.914 -0.193 0.000 2.581 394 V HA 0.762 4.883 4.120 0.000 0.000 0.303 394 V C 0.450 176.387 176.094 -0.262 0.000 1.041 394 V CA -0.354 61.771 62.300 -0.291 0.000 0.907 394 V CB 1.578 33.072 31.823 -0.549 0.000 0.994 394 V HN 0.930 nan 8.190 nan 0.000 0.442 395 G N 1.840 110.501 108.800 -0.232 0.000 3.217 395 G HA2 0.590 4.550 3.960 0.000 0.000 0.213 395 G HA3 0.590 4.550 3.960 0.000 0.000 0.213 395 G C -0.887 173.929 174.900 -0.139 0.000 1.294 395 G CA -0.434 44.560 45.100 -0.176 0.000 0.987 395 G HN 0.575 nan 8.290 nan 0.000 0.584 396 E N -0.341 119.815 120.200 -0.074 0.000 2.373 396 E HA 0.287 4.638 4.350 0.000 0.000 0.263 396 E C 0.577 177.158 176.600 -0.032 0.000 1.073 396 E CA 0.239 56.621 56.400 -0.030 0.000 0.894 396 E CB 0.585 30.286 29.700 0.002 0.000 1.008 396 E HN 0.510 nan 8.360 nan 0.000 0.420 397 N N 2.633 121.329 118.700 -0.006 0.000 2.776 397 N HA -0.199 4.541 4.740 0.000 0.000 0.250 397 N C -0.711 174.789 175.510 -0.016 0.000 1.112 397 N CA 0.789 53.839 53.050 0.000 0.000 0.733 397 N CB -0.969 37.518 38.487 0.001 0.000 1.097 397 N HN 0.455 nan 8.380 nan 0.000 0.558 398 L N -3.036 118.157 121.223 -0.049 0.000 4.232 398 L HA -0.204 4.136 4.340 0.000 0.000 0.415 398 L C -0.148 176.660 176.870 -0.102 0.000 1.168 398 L CA 0.846 55.630 54.840 -0.093 0.000 0.966 398 L CB -2.380 39.672 42.059 -0.012 0.000 2.052 398 L HN 0.238 nan 8.230 nan 0.000 0.887 399 V N -0.046 119.809 119.914 -0.098 0.000 2.485 399 V HA 0.039 4.159 4.120 0.000 0.000 0.287 399 V C 0.987 177.015 176.094 -0.109 0.000 1.022 399 V CA 0.008 62.261 62.300 -0.078 0.000 1.067 399 V CB 0.808 32.595 31.823 -0.060 0.000 0.967 399 V HN 0.478 nan 8.190 nan 0.000 0.479 400 C N 6.713 125.970 119.300 -0.072 0.000 2.382 400 C HA 0.618 5.078 4.460 0.000 0.000 0.327 400 C C 0.208 175.181 174.990 -0.028 0.000 1.250 400 C CA -1.168 57.808 59.018 -0.069 0.000 1.707 400 C CB 0.643 28.356 27.740 -0.045 0.000 2.272 400 C HN 0.833 nan 8.230 nan 0.000 0.506 401 K N 1.712 122.092 120.400 -0.033 0.000 2.422 401 K HA 0.551 4.872 4.320 0.000 0.000 0.251 401 K C -0.799 175.800 176.600 -0.001 0.000 0.933 401 K CA -0.576 55.714 56.287 0.006 0.000 0.798 401 K CB 2.343 34.848 32.500 0.008 0.000 1.238 401 K HN 0.547 nan 8.250 nan 0.000 0.428 402 V N 1.427 121.360 119.914 0.031 0.000 2.555 402 V HA 0.577 4.698 4.120 0.000 0.000 0.286 402 V C -0.258 175.796 176.094 -0.065 0.000 1.044 402 V CA 0.311 62.582 62.300 -0.048 0.000 1.026 402 V CB 0.502 32.267 31.823 -0.098 0.000 0.981 402 V HN 0.922 nan 8.190 nan 0.000 0.480 403 A N 3.792 126.476 122.820 -0.227 0.000 2.578 403 A HA 0.742 5.062 4.320 0.000 0.000 0.255 403 A C 0.113 177.434 177.584 -0.438 0.000 1.251 403 A CA -0.142 51.753 52.037 -0.236 0.000 0.882 403 A CB 0.396 19.339 19.000 -0.095 0.000 1.416 403 A HN 1.234 nan 8.150 nan 0.000 0.462 404 D N -1.368 118.877 120.400 -0.258 0.000 2.812 404 D HA -0.163 4.477 4.640 0.000 0.000 0.237 404 D C -0.343 175.702 176.300 -0.426 0.000 1.162 404 D CA 0.849 54.708 54.000 -0.234 0.000 0.740 404 D CB -1.567 39.148 40.800 -0.141 0.000 1.000 404 D HN 0.415 nan 8.370 nan 0.000 0.416 405 F N -0.178 119.653 119.950 -0.199 0.000 2.769 405 F HA 0.209 4.736 4.527 0.000 0.000 0.304 405 F C 2.494 178.121 175.800 -0.289 0.000 1.158 405 F CA 0.223 58.031 58.000 -0.322 0.000 1.398 405 F CB 0.055 38.924 39.000 -0.219 0.000 1.094 405 F HN 0.352 nan 8.300 nan 0.000 0.553 406 G N 0.815 109.517 108.800 -0.164 0.000 2.556 406 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 406 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 406 G C 1.557 176.355 174.900 -0.170 0.000 1.156 406 G CA 0.959 45.948 45.100 -0.185 0.000 0.766 406 G HN 0.423 nan 8.290 nan 0.000 0.583 407 L N 0.836 121.939 121.223 -0.201 0.000 2.591 407 L HA 0.359 4.700 4.340 0.000 0.000 0.228 407 L C 1.694 178.505 176.870 -0.098 0.000 1.133 407 L CA -0.281 54.467 54.840 -0.152 0.000 0.880 407 L CB -0.081 41.892 42.059 -0.143 0.000 1.033 407 L HN 0.253 nan 8.230 nan 0.000 0.450 408 A N 1.735 124.500 122.820 -0.093 0.000 2.388 408 A HA 0.541 4.861 4.320 0.000 0.000 0.257 408 A C 0.216 177.859 177.584 0.098 0.000 1.095 408 A CA -0.113 51.944 52.037 0.035 0.000 0.791 408 A CB 0.219 19.309 19.000 0.150 0.000 1.029 408 A HN 0.465 nan 8.150 nan 0.000 0.489 409 R N 1.563 122.131 120.500 0.114 0.000 2.739 409 R HA 0.636 4.976 4.340 0.000 0.000 0.271 409 R C -1.449 174.687 176.300 -0.273 0.000 1.010 409 R CA -0.961 55.131 56.100 -0.013 0.000 0.897 409 R CB 0.811 31.077 30.300 -0.057 0.000 1.236 409 R HN 0.555 nan 8.270 nan 0.000 0.466 410 L N 2.210 123.054 121.223 -0.631 0.000 2.453 410 L HA 0.301 4.641 4.340 0.000 0.000 0.272 410 L C -0.379 176.275 176.870 -0.360 0.000 1.182 410 L CA 0.043 54.362 54.840 -0.869 0.000 0.858 410 L CB 0.464 42.082 42.059 -0.735 0.000 1.120 410 L HN 0.614 nan 8.230 nan 0.000 0.474 411 I N 5.542 125.954 120.570 -0.263 0.000 2.389 411 I HA 0.098 4.268 4.170 0.000 0.000 0.295 411 I C 0.566 176.618 176.117 -0.107 0.000 1.117 411 I CA -0.208 61.022 61.300 -0.117 0.000 1.317 411 I CB -0.584 37.386 38.000 -0.050 0.000 1.431 411 I HN 0.773 nan 8.210 nan 0.000 0.521 421 G N -0.568 108.252 108.800 0.032 0.000 4.887 421 G HA2 0.426 4.386 3.960 0.000 0.000 0.220 421 G HA3 0.426 4.386 3.960 0.000 0.000 0.220 421 G C -0.159 174.741 174.900 -0.000 0.000 0.775 421 G CA 0.325 45.447 45.100 0.036 0.000 1.041 421 G HN 0.662 nan 8.290 nan 0.000 0.627 422 A N 0.779 123.570 122.820 -0.048 0.000 2.267 422 A HA 0.786 5.107 4.320 0.000 0.000 0.276 422 A C 0.536 177.960 177.584 -0.266 0.000 1.336 422 A CA -0.065 51.849 52.037 -0.205 0.000 0.815 422 A CB 0.350 19.136 19.000 -0.357 0.000 1.256 422 A HN 0.599 nan 8.150 nan 0.000 0.512 423 K N -0.728 119.391 120.400 -0.469 0.000 2.376 423 K HA 0.646 4.966 4.320 0.000 0.000 0.257 423 K C -2.043 174.221 176.600 -0.560 0.000 0.939 423 K CA -0.167 55.922 56.287 -0.328 0.000 0.809 423 K CB 1.404 33.823 32.500 -0.135 0.000 1.121 423 K HN 0.337 nan 8.250 nan 0.000 0.425 424 F N 3.015 123.012 119.950 0.077 0.000 2.445 424 F HA 0.287 4.815 4.527 0.001 0.000 0.348 424 F C -1.947 173.937 175.800 0.140 0.000 1.125 424 F CA -2.287 55.791 58.000 0.129 0.000 0.983 424 F CB 1.719 40.856 39.000 0.228 0.000 1.198 424 F HN 0.424 nan 8.300 nan 0.000 0.436 425 P HA 0.128 nan 4.420 nan 0.000 0.264 425 P C 1.178 178.690 177.300 0.353 0.000 1.229 425 P CA 0.161 63.452 63.100 0.318 0.000 0.780 425 P CB 0.744 32.653 31.700 0.347 0.000 0.808 426 I N 2.420 123.123 120.570 0.223 0.000 2.185 426 I HA -0.310 3.860 4.170 0.000 0.000 0.246 426 I C 2.005 178.175 176.117 0.089 0.000 1.088 426 I CA 1.794 63.154 61.300 0.100 0.000 1.347 426 I CB -0.625 37.380 38.000 0.008 0.000 1.041 426 I HN 0.401 nan 8.210 nan 0.000 0.415 427 K N -0.532 119.964 120.400 0.160 0.000 2.365 427 K HA -0.115 4.205 4.320 0.000 0.000 0.199 427 K C 1.711 178.323 176.600 0.020 0.000 1.045 427 K CA 0.941 57.234 56.287 0.011 0.000 0.962 427 K CB 0.053 32.483 32.500 -0.118 0.000 0.759 427 K HN 0.473 nan 8.250 nan 0.000 0.469 428 W N 0.904 122.350 121.300 0.243 0.000 3.058 428 W HA 0.118 4.778 4.660 0.000 0.000 0.306 428 W C 0.018 176.729 176.519 0.319 0.000 1.188 428 W CA -0.033 57.496 57.345 0.307 0.000 1.651 428 W CB 0.563 30.174 29.460 0.251 0.000 1.051 428 W HN -0.206 nan 8.180 nan 0.000 0.592 429 T N 1.583 116.335 114.554 0.330 0.000 2.806 429 T HA 0.499 4.849 4.350 0.000 0.000 0.290 429 T C 0.320 174.783 174.700 -0.394 0.000 0.966 429 T CA -0.337 61.819 62.100 0.094 0.000 1.060 429 T CB 2.013 70.942 68.868 0.102 0.000 0.927 429 T HN -0.024 nan 8.240 nan 0.000 0.485 430 A N 5.637 128.077 122.820 -0.634 0.000 2.511 430 A HA 0.327 4.647 4.320 0.000 0.000 0.242 430 A C -0.709 176.348 177.584 -0.878 0.000 1.069 430 A CA -1.144 50.140 52.037 -1.255 0.000 0.763 430 A CB -0.066 18.568 19.000 -0.610 0.000 1.001 430 A HN 0.564 nan 8.150 nan 0.000 0.498 431 P HA -0.253 nan 4.420 nan 0.000 0.216 431 P C 1.151 178.186 177.300 -0.441 0.000 1.150 431 P CA 1.801 64.557 63.100 -0.573 0.000 0.843 431 P CB 0.062 31.480 31.700 -0.469 0.000 0.787 432 E N 0.532 120.515 120.200 -0.360 0.000 2.208 432 E HA -0.105 4.245 4.350 0.000 0.000 0.193 432 E C 1.890 178.296 176.600 -0.324 0.000 0.988 432 E CA 1.415 57.707 56.400 -0.181 0.000 0.828 432 E CB -1.032 28.630 29.700 -0.064 0.000 0.763 432 E HN 0.177 nan 8.360 nan 0.000 0.478 433 A N 1.750 124.230 122.820 -0.567 0.000 1.898 433 A HA 0.266 4.586 4.320 0.000 0.000 0.214 433 A C 2.488 179.556 177.584 -0.861 0.000 1.183 433 A CA 1.620 53.036 52.037 -1.035 0.000 0.622 433 A CB -0.583 17.489 19.000 -1.548 0.000 0.824 433 A HN 0.379 nan 8.150 nan 0.000 0.444 434 A N -0.418 122.057 122.820 -0.576 0.000 1.898 434 A HA 0.053 4.373 4.320 0.000 0.000 0.216 434 A C 2.155 179.529 177.584 -0.350 0.000 1.181 434 A CA 1.438 53.268 52.037 -0.345 0.000 0.620 434 A CB -0.485 18.359 19.000 -0.260 0.000 0.819 434 A HN 0.432 nan 8.150 nan 0.000 0.442 435 L N -2.748 118.163 121.223 -0.519 0.000 2.068 435 L HA -0.051 4.289 4.340 0.000 0.000 0.204 435 L C 1.686 178.099 176.870 -0.761 0.000 1.076 435 L CA 1.056 55.421 54.840 -0.791 0.000 0.753 435 L CB -0.126 41.153 42.059 -1.301 0.000 0.910 435 L HN 0.510 nan 8.230 nan 0.000 0.439 436 Y N -1.318 118.882 120.300 -0.167 0.000 2.527 436 Y HA 0.393 4.943 4.550 0.000 0.000 0.247 436 Y C 1.554 177.385 175.900 -0.116 0.000 1.138 436 Y CA -0.155 57.872 58.100 -0.122 0.000 1.228 436 Y CB 0.280 38.670 38.460 -0.116 0.000 1.252 436 Y HN 0.129 nan 8.280 nan 0.000 0.531 437 G N 1.211 109.956 108.800 -0.091 0.000 2.155 437 G HA2 -0.372 3.589 3.960 0.000 0.000 0.257 437 G HA3 -0.372 3.589 3.960 0.000 0.000 0.257 437 G C 0.560 175.441 174.900 -0.031 0.000 0.983 437 G CA -0.067 45.023 45.100 -0.017 0.000 0.676 437 G HN 0.355 nan 8.290 nan 0.000 0.528 438 R N -0.049 120.355 120.500 -0.161 0.000 3.247 438 R HA 0.362 4.703 4.340 0.000 0.000 0.212 438 R C -0.391 175.761 176.300 -0.246 0.000 1.604 438 R CA -0.200 55.830 56.100 -0.116 0.000 1.279 438 R CB -0.436 29.821 30.300 -0.072 0.000 1.277 438 R HN 0.234 nan 8.270 nan 0.000 0.669 439 F N 1.038 120.945 119.950 -0.071 0.000 2.390 439 F HA 0.164 4.692 4.527 0.000 0.000 0.361 439 F C 1.150 176.949 175.800 -0.001 0.000 1.124 439 F CA -0.121 57.845 58.000 -0.056 0.000 1.149 439 F CB 1.063 40.007 39.000 -0.093 0.000 1.160 439 F HN 0.261 nan 8.300 nan 0.000 0.501 440 T N -0.137 114.510 114.554 0.156 0.000 2.858 440 T HA 0.355 4.706 4.350 0.000 0.000 0.285 440 T C 0.783 175.596 174.700 0.187 0.000 1.052 440 T CA -0.707 61.474 62.100 0.136 0.000 1.009 440 T CB 1.321 70.236 68.868 0.077 0.000 1.241 440 T HN 0.348 nan 8.240 nan 0.000 0.542 441 I N 0.807 121.483 120.570 0.176 0.000 2.361 441 I HA -0.051 4.119 4.170 0.000 0.000 0.251 441 I C 2.022 178.281 176.117 0.237 0.000 1.133 441 I CA 1.498 62.948 61.300 0.249 0.000 1.413 441 I CB -0.426 37.712 38.000 0.232 0.000 1.073 441 I HN 0.504 nan 8.210 nan 0.000 0.424 442 K N 0.344 120.825 120.400 0.136 0.000 2.211 442 K HA -0.055 4.266 4.320 0.000 0.000 0.203 442 K C 2.266 178.972 176.600 0.176 0.000 1.050 442 K CA 1.425 57.769 56.287 0.096 0.000 0.945 442 K CB -0.752 31.783 32.500 0.058 0.000 0.732 442 K HN 0.576 nan 8.250 nan 0.000 0.451 443 S N 0.858 116.669 115.700 0.185 0.000 2.436 443 S HA -0.078 4.392 4.470 0.000 0.000 0.228 443 S C 1.447 176.262 174.600 0.360 0.000 1.014 443 S CA 0.794 59.120 58.200 0.209 0.000 0.950 443 S CB -0.036 63.194 63.200 0.050 0.000 0.784 443 S HN 0.098 nan 8.310 nan 0.000 0.504 444 D N 1.609 122.246 120.400 0.396 0.000 2.219 444 D HA 0.017 4.657 4.640 0.000 0.000 0.205 444 D C 2.001 178.675 176.300 0.624 0.000 0.970 444 D CA 0.648 54.962 54.000 0.522 0.000 0.851 444 D CB -0.290 40.835 40.800 0.541 0.000 0.943 444 D HN 0.329 nan 8.370 nan 0.000 0.488 445 V N 0.714 120.830 119.914 0.336 0.000 2.427 445 V HA -0.176 3.944 4.120 0.000 0.000 0.248 445 V C 2.174 178.436 176.094 0.280 0.000 1.051 445 V CA 1.063 63.368 62.300 0.009 0.000 1.048 445 V CB -0.420 31.207 31.823 -0.326 0.000 0.666 445 V HN 0.380 nan 8.190 nan 0.000 0.456 446 W N 1.352 122.778 121.300 0.209 0.000 2.333 446 W HA -0.220 4.440 4.660 0.000 0.000 0.316 446 W C 2.533 179.313 176.519 0.434 0.000 1.215 446 W CA 2.233 59.779 57.345 0.335 0.000 1.278 446 W CB -0.669 28.947 29.460 0.260 0.000 1.154 446 W HN 0.325 nan 8.180 nan 0.000 0.486 447 S N 0.620 116.771 115.700 0.751 0.000 2.383 447 S HA -0.247 4.223 4.470 0.000 0.000 0.229 447 S C 1.572 176.506 174.600 0.557 0.000 1.030 447 S CA 1.685 60.288 58.200 0.671 0.000 1.002 447 S CB -1.018 62.532 63.200 0.583 0.000 0.829 447 S HN 0.339 nan 8.310 nan 0.000 0.467 448 F N 2.429 122.608 119.950 0.382 0.000 2.186 448 F HA 0.028 4.555 4.527 0.000 0.000 0.299 448 F C 2.260 178.163 175.800 0.172 0.000 1.090 448 F CA 1.157 59.334 58.000 0.295 0.000 1.307 448 F CB -0.873 38.361 39.000 0.389 0.000 1.019 448 F HN 0.216 nan 8.300 nan 0.000 0.489 449 G N 1.126 110.025 108.800 0.164 0.000 2.418 449 G HA2 -0.229 3.732 3.960 0.000 0.000 0.217 449 G HA3 -0.229 3.732 3.960 0.000 0.000 0.217 449 G C 1.640 176.675 174.900 0.224 0.000 1.158 449 G CA 1.110 46.130 45.100 -0.134 0.000 0.771 449 G HN 0.359 nan 8.290 nan 0.000 0.545 450 I N 0.667 121.528 120.570 0.485 0.000 2.315 450 I HA -0.056 4.114 4.170 0.000 0.000 0.248 450 I C 2.659 178.862 176.117 0.145 0.000 1.117 450 I CA 0.665 62.114 61.300 0.248 0.000 1.404 450 I CB -1.087 36.932 38.000 0.032 0.000 1.071 450 I HN 0.179 nan 8.210 nan 0.000 0.419 451 L N 0.625 121.953 121.223 0.175 0.000 2.079 451 L HA -0.204 4.136 4.340 0.000 0.000 0.210 451 L C 2.560 179.377 176.870 -0.089 0.000 1.081 451 L CA 1.244 56.141 54.840 0.095 0.000 0.752 451 L CB -0.097 41.974 42.059 0.019 0.000 0.896 451 L HN 0.157 nan 8.230 nan 0.000 0.433 452 L N -0.605 120.474 121.223 -0.241 0.000 2.131 452 L HA -0.207 4.133 4.340 0.000 0.000 0.210 452 L C 2.702 179.524 176.870 -0.080 0.000 1.092 452 L CA 1.753 56.451 54.840 -0.237 0.000 0.759 452 L CB -0.986 40.880 42.059 -0.322 0.000 0.903 452 L HN 0.499 nan 8.230 nan 0.000 0.435 453 T N -3.408 111.145 114.554 -0.001 0.000 2.857 453 T HA -0.159 4.191 4.350 0.000 0.000 0.266 453 T C 1.576 176.285 174.700 0.016 0.000 1.048 453 T CA 1.025 63.136 62.100 0.019 0.000 1.139 453 T CB -0.222 68.658 68.868 0.020 0.000 0.874 453 T HN 0.369 nan 8.240 nan 0.000 0.455 454 E N 1.122 121.351 120.200 0.049 0.000 2.058 454 E HA -0.059 4.291 4.350 0.000 0.000 0.194 454 E C 2.252 178.886 176.600 0.057 0.000 0.997 454 E CA 1.309 57.762 56.400 0.089 0.000 0.801 454 E CB -0.405 29.402 29.700 0.178 0.000 0.746 454 E HN 0.478 nan 8.360 nan 0.000 0.450 455 L N 0.638 121.878 121.223 0.028 0.000 2.046 455 L HA -0.162 4.178 4.340 0.000 0.000 0.208 455 L C 2.731 179.615 176.870 0.024 0.000 1.077 455 L CA 1.683 56.536 54.840 0.022 0.000 0.747 455 L CB -0.575 41.475 42.059 -0.014 0.000 0.896 455 L HN 0.296 nan 8.230 nan 0.000 0.432 456 T N -5.615 108.944 114.554 0.010 0.000 3.100 456 T HA -0.023 4.328 4.350 0.000 0.000 0.253 456 T C 1.333 176.045 174.700 0.020 0.000 1.118 456 T CA 0.806 62.916 62.100 0.017 0.000 1.058 456 T CB -0.293 68.579 68.868 0.007 0.000 0.953 456 T HN 0.408 nan 8.240 nan 0.000 0.515 457 T N -1.419 113.146 114.554 0.019 0.000 3.044 457 T HA 0.354 4.704 4.350 0.000 0.000 0.260 457 T C 0.396 175.108 174.700 0.020 0.000 1.019 457 T CA -0.620 61.489 62.100 0.015 0.000 0.921 457 T CB -0.403 68.469 68.868 0.007 0.000 1.053 457 T HN 0.369 nan 8.240 nan 0.000 0.533 458 K N 1.006 121.423 120.400 0.029 0.000 3.162 458 K HA -0.099 4.221 4.320 0.000 0.000 0.268 458 K C 0.906 177.531 176.600 0.042 0.000 1.062 458 K CA 0.389 56.694 56.287 0.031 0.000 0.769 458 K CB -1.953 30.550 32.500 0.006 0.000 1.274 458 K HN 0.933 nan 8.250 nan 0.000 0.478 459 G N -0.177 108.662 108.800 0.064 0.000 2.136 459 G HA2 -0.311 3.650 3.960 0.000 0.000 0.242 459 G HA3 -0.311 3.650 3.960 0.000 0.000 0.242 459 G C -0.076 174.880 174.900 0.095 0.000 0.989 459 G CA 0.077 45.231 45.100 0.090 0.000 0.682 459 G HN 0.181 nan 8.290 nan 0.000 0.522 460 R N -0.047 120.494 120.500 0.069 0.000 2.594 460 R HA 0.383 4.724 4.340 0.000 0.000 0.272 460 R C 0.931 177.283 176.300 0.086 0.000 1.074 460 R CA -0.527 55.610 56.100 0.061 0.000 1.105 460 R CB 0.652 30.967 30.300 0.026 0.000 1.008 460 R HN 0.185 nan 8.270 nan 0.000 0.472 461 V N 5.908 125.883 119.914 0.103 0.000 2.617 461 V HA -0.006 4.114 4.120 0.000 0.000 0.304 461 V C -1.617 174.459 176.094 -0.031 0.000 1.040 461 V CA -0.744 61.623 62.300 0.111 0.000 1.149 461 V CB 0.165 32.072 31.823 0.141 0.000 0.914 461 V HN 0.613 nan 8.190 nan 0.000 0.487 462 P HA 0.059 nan 4.420 nan 0.000 0.269 462 P C -0.599 176.611 177.300 -0.151 0.000 1.217 462 P CA 0.007 62.896 63.100 -0.351 0.000 0.783 462 P CB -0.017 31.311 31.700 -0.619 0.000 0.898 463 Y N -2.458 117.765 120.300 -0.127 0.000 3.001 463 Y HA -0.165 4.386 4.550 0.000 0.000 0.187 463 Y C -1.775 174.092 175.900 -0.054 0.000 1.462 463 Y CA -0.528 57.532 58.100 -0.067 0.000 0.936 463 Y CB -2.731 35.675 38.460 -0.089 0.000 1.337 463 Y HN 0.372 nan 8.280 nan 0.000 0.428 464 P HA 0.175 nan 4.420 nan 0.000 0.262 464 P C 1.206 178.524 177.300 0.029 0.000 1.182 464 P CA 1.923 65.040 63.100 0.028 0.000 0.761 464 P CB 0.864 32.569 31.700 0.009 0.000 0.795 465 G N 2.165 110.978 108.800 0.023 0.000 2.212 465 G HA2 -0.307 3.653 3.960 0.000 0.000 0.266 465 G HA3 -0.307 3.653 3.960 0.000 0.000 0.266 465 G C 0.135 175.033 174.900 -0.002 0.000 0.978 465 G CA 0.005 45.110 45.100 0.008 0.000 0.632 465 G HN 0.486 nan 8.290 nan 0.000 0.537 466 M N 1.359 120.963 119.600 0.007 0.000 2.209 466 M HA 0.527 5.007 4.480 0.000 0.000 0.355 466 M C 0.969 177.260 176.300 -0.016 0.000 1.171 466 M CA -0.758 54.529 55.300 -0.021 0.000 1.069 466 M CB 1.849 34.429 32.600 -0.034 0.000 1.622 466 M HN 0.325 nan 8.290 nan 0.000 0.459 467 V N 1.152 121.046 119.914 -0.033 0.000 3.214 467 V HA 0.294 4.414 4.120 0.000 0.000 0.306 467 V C 0.995 177.055 176.094 -0.056 0.000 1.078 467 V CA -0.714 61.570 62.300 -0.026 0.000 1.077 467 V CB 0.526 32.337 31.823 -0.020 0.000 1.121 467 V HN 0.853 nan 8.190 nan 0.000 0.468 468 N N 1.046 119.723 118.700 -0.038 0.000 2.166 468 N HA -0.166 4.574 4.740 0.000 0.000 0.186 468 N C 1.802 177.262 175.510 -0.084 0.000 1.019 468 N CA 1.640 54.655 53.050 -0.058 0.000 0.856 468 N CB -0.548 37.934 38.487 -0.008 0.000 0.993 468 N HN 0.744 nan 8.380 nan 0.000 0.426 469 R N 1.682 122.144 120.500 -0.063 0.000 2.091 469 R HA -0.114 4.226 4.340 0.000 0.000 0.238 469 R C 1.762 178.006 176.300 -0.092 0.000 1.136 469 R CA 1.339 57.398 56.100 -0.069 0.000 0.959 469 R CB -0.187 30.084 30.300 -0.049 0.000 0.856 469 R HN 0.363 nan 8.270 nan 0.000 0.437 470 E N -0.230 119.910 120.200 -0.100 0.000 2.107 470 E HA -0.105 4.246 4.350 0.000 0.000 0.191 470 E C 1.985 178.479 176.600 -0.177 0.000 0.982 470 E CA 0.945 57.272 56.400 -0.121 0.000 0.809 470 E CB 0.209 29.843 29.700 -0.111 0.000 0.756 470 E HN 0.168 nan 8.360 nan 0.000 0.459 471 V N 1.374 121.152 119.914 -0.226 0.000 2.233 471 V HA -0.282 3.838 4.120 0.000 0.000 0.247 471 V C 2.473 178.383 176.094 -0.306 0.000 1.050 471 V CA 1.825 63.893 62.300 -0.387 0.000 1.010 471 V CB -0.583 30.921 31.823 -0.532 0.000 0.637 471 V HN 0.344 nan 8.190 nan 0.000 0.444 472 L N 0.548 121.633 121.223 -0.230 0.000 2.042 472 L HA -0.214 4.126 4.340 0.000 0.000 0.210 472 L C 2.125 178.914 176.870 -0.134 0.000 1.076 472 L CA 2.659 57.387 54.840 -0.187 0.000 0.749 472 L CB -0.770 41.189 42.059 -0.166 0.000 0.893 472 L HN 0.488 nan 8.230 nan 0.000 0.432 473 D N -1.446 118.884 120.400 -0.116 0.000 2.106 473 D HA -0.253 4.387 4.640 0.000 0.000 0.191 473 D C 2.096 178.362 176.300 -0.058 0.000 0.997 473 D CA 1.496 55.448 54.000 -0.081 0.000 0.834 473 D CB -0.004 40.749 40.800 -0.078 0.000 0.956 473 D HN 0.380 nan 8.370 nan 0.000 0.448 474 Q N -0.216 119.538 119.800 -0.076 0.000 2.119 474 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 474 Q C 2.456 178.514 176.000 0.097 0.000 0.972 474 Q CA 0.598 56.388 55.803 -0.022 0.000 0.847 474 Q CB -0.241 28.409 28.738 -0.146 0.000 0.903 474 Q HN 0.307 nan 8.270 nan 0.000 0.433 475 V N 1.488 121.434 119.914 0.053 0.000 2.626 475 V HA -0.174 3.946 4.120 0.000 0.000 0.252 475 V C 2.118 178.268 176.094 0.093 0.000 1.067 475 V CA 1.342 63.712 62.300 0.116 0.000 1.081 475 V CB -0.252 31.609 31.823 0.064 0.000 0.686 475 V HN 0.240 nan 8.190 nan 0.000 0.468 476 E N 0.134 120.350 120.200 0.026 0.000 2.112 476 E HA -0.086 4.264 4.350 0.000 0.000 0.190 476 E C 2.378 179.007 176.600 0.048 0.000 0.979 476 E CA 0.678 57.091 56.400 0.021 0.000 0.814 476 E CB -0.198 29.493 29.700 -0.014 0.000 0.762 476 E HN 0.518 nan 8.360 nan 0.000 0.460 477 R N -0.600 119.932 120.500 0.055 0.000 2.189 477 R HA -0.062 4.279 4.340 0.000 0.000 0.223 477 R C 1.168 177.523 176.300 0.091 0.000 1.092 477 R CA 0.890 57.029 56.100 0.064 0.000 0.989 477 R CB 0.109 30.446 30.300 0.061 0.000 0.876 477 R HN 0.278 nan 8.270 nan 0.000 0.457 478 G N -0.673 108.200 108.800 0.122 0.000 2.159 478 G HA2 -0.285 3.676 3.960 0.000 0.000 0.170 478 G HA3 -0.285 3.676 3.960 0.000 0.000 0.170 478 G C -0.248 174.737 174.900 0.141 0.000 1.007 478 G CA -0.318 44.856 45.100 0.124 0.000 0.672 478 G HN 0.358 nan 8.290 nan 0.000 0.507 479 Y N 2.642 122.984 120.300 0.069 0.000 2.610 479 Y HA 0.561 5.111 4.550 0.001 0.000 0.332 479 Y C 0.562 176.524 175.900 0.103 0.000 1.201 479 Y CA 0.084 58.230 58.100 0.077 0.000 1.465 479 Y CB 0.498 38.995 38.460 0.061 0.000 1.283 479 Y HN 0.205 nan 8.280 nan 0.000 0.563 480 R N 6.162 126.190 120.500 -0.787 0.000 2.725 480 R HA 0.328 4.668 4.340 0.000 0.000 0.277 480 R C -0.864 174.964 176.300 -0.786 0.000 0.987 480 R CA -1.151 54.627 56.100 -0.538 0.000 0.901 480 R CB 1.805 32.044 30.300 -0.102 0.000 1.207 480 R HN 0.858 nan 8.270 nan 0.000 0.463 481 M N 4.124 123.402 119.600 -0.537 0.000 2.251 481 M HA 0.095 4.575 4.480 0.000 0.000 0.343 481 M C -1.628 174.658 176.300 -0.024 0.000 1.245 481 M CA -0.695 54.415 55.300 -0.317 0.000 1.061 481 M CB 0.306 32.646 32.600 -0.432 0.000 1.723 481 M HN 0.187 nan 8.290 nan 0.000 0.449 482 P HA 0.056 nan 4.420 nan 0.000 0.275 482 P C -0.697 176.337 177.300 -0.443 0.000 1.266 482 P CA -0.675 62.302 63.100 -0.205 0.000 0.793 482 P CB 0.470 32.094 31.700 -0.127 0.000 1.074 483 C N 1.995 120.806 119.300 -0.815 0.000 2.638 483 C HA 0.193 4.654 4.460 0.000 0.000 0.410 483 C C -1.903 172.954 174.990 -0.221 0.000 1.404 483 C CA -0.949 57.699 59.018 -0.618 0.000 1.651 483 C CB -1.667 25.802 27.740 -0.452 0.000 2.495 483 C HN 0.400 nan 8.230 nan 0.000 0.606 484 P HA 0.217 nan 4.420 nan 0.000 0.269 484 P C -2.500 174.782 177.300 -0.030 0.000 1.209 484 P CA -0.638 62.434 63.100 -0.048 0.000 0.776 484 P CB -0.086 31.606 31.700 -0.014 0.000 0.876 485 P HA 0.038 nan 4.420 nan 0.000 0.268 485 P C 0.120 177.431 177.300 0.019 0.000 1.204 485 P CA 0.427 63.525 63.100 -0.004 0.000 0.768 485 P CB 0.214 31.912 31.700 -0.003 0.000 0.842 486 E N -1.914 118.305 120.200 0.032 0.000 4.071 486 E HA -0.234 4.116 4.350 0.000 0.000 0.355 486 E C 0.036 176.697 176.600 0.101 0.000 0.653 486 E CA 0.520 56.959 56.400 0.064 0.000 1.298 486 E CB -1.672 28.068 29.700 0.065 0.000 1.712 486 E HN 0.535 nan 8.360 nan 0.000 0.416 487 C N 2.159 121.505 119.300 0.076 0.000 2.514 487 C HA 0.372 4.832 4.460 0.000 0.000 0.392 487 C C -2.009 173.046 174.990 0.109 0.000 1.294 487 C CA -1.502 57.571 59.018 0.093 0.000 1.957 487 C CB -0.163 27.608 27.740 0.051 0.000 2.541 487 C HN 0.042 nan 8.230 nan 0.000 0.569 488 P HA 0.150 nan 4.420 nan 0.000 0.272 488 P C 0.452 177.839 177.300 0.146 0.000 1.223 488 P CA 0.247 63.447 63.100 0.167 0.000 0.784 488 P CB 0.526 32.370 31.700 0.241 0.000 0.923 489 E N 1.701 121.974 120.200 0.122 0.000 2.160 489 E HA -0.197 4.153 4.350 0.000 0.000 0.195 489 E C 1.673 178.359 176.600 0.143 0.000 0.991 489 E CA 2.092 58.569 56.400 0.127 0.000 0.810 489 E CB -0.629 29.127 29.700 0.094 0.000 0.742 489 E HN 0.443 nan 8.360 nan 0.000 0.466 490 S N -0.579 115.217 115.700 0.159 0.000 2.423 490 S HA -0.086 4.384 4.470 0.000 0.000 0.231 490 S C 2.078 176.828 174.600 0.250 0.000 1.014 490 S CA 0.764 59.085 58.200 0.203 0.000 0.965 490 S CB -0.341 62.989 63.200 0.218 0.000 0.785 490 S HN 0.328 nan 8.310 nan 0.000 0.495 491 L N 0.622 121.979 121.223 0.223 0.000 2.095 491 L HA -0.043 4.297 4.340 0.000 0.000 0.204 491 L C 2.969 179.822 176.870 -0.027 0.000 1.080 491 L CA 1.638 56.522 54.840 0.073 0.000 0.759 491 L CB -0.592 41.456 42.059 -0.018 0.000 0.914 491 L HN 0.554 nan 8.230 nan 0.000 0.439 492 H N -0.347 118.679 119.070 -0.073 0.000 2.387 492 H HA -0.252 4.304 4.556 0.000 0.000 0.299 492 H C 1.669 176.879 175.328 -0.198 0.000 1.090 492 H CA 2.097 58.064 56.048 -0.135 0.000 1.332 492 H CB 0.259 29.982 29.762 -0.064 0.000 1.386 492 H HN 0.417 nan 8.280 nan 0.000 0.516 493 D N 0.093 120.366 120.400 -0.212 0.000 2.178 493 D HA -0.139 4.501 4.640 0.000 0.000 0.202 493 D C 2.349 178.435 176.300 -0.357 0.000 0.974 493 D CA 0.547 54.379 54.000 -0.280 0.000 0.841 493 D CB -0.152 40.586 40.800 -0.104 0.000 0.953 493 D HN 0.323 nan 8.370 nan 0.000 0.478 494 L N -0.218 120.798 121.223 -0.346 0.000 2.109 494 L HA 0.045 4.385 4.340 0.000 0.000 0.207 494 L C 2.204 178.737 176.870 -0.562 0.000 1.086 494 L CA 1.244 55.814 54.840 -0.451 0.000 0.760 494 L CB -0.315 41.459 42.059 -0.476 0.000 0.910 494 L HN 0.141 nan 8.230 nan 0.000 0.437 495 M N -2.063 117.125 119.600 -0.688 0.000 2.086 495 M HA -0.275 4.206 4.480 0.000 0.000 0.261 495 M C 2.325 177.662 176.300 -1.604 0.000 1.067 495 M CA 1.825 56.401 55.300 -1.206 0.000 1.116 495 M CB -0.575 31.304 32.600 -1.202 0.000 1.348 495 M HN 0.342 nan 8.290 nan 0.000 0.407 496 C N 0.099 118.757 119.300 -1.070 0.000 2.432 496 C HA -0.099 4.362 4.460 0.000 0.000 0.280 496 C C 2.586 177.289 174.990 -0.478 0.000 1.353 496 C CA 0.625 59.241 59.018 -0.671 0.000 1.766 496 C CB -1.129 26.316 27.740 -0.492 0.000 1.924 496 C HN 0.558 nan 8.230 nan 0.000 0.509 497 Q N -0.742 118.768 119.800 -0.484 0.000 2.167 497 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 497 Q C 2.274 178.053 176.000 -0.367 0.000 0.970 497 Q CA 1.499 57.083 55.803 -0.366 0.000 0.855 497 Q CB -0.235 28.287 28.738 -0.360 0.000 0.911 497 Q HN 0.706 nan 8.270 nan 0.000 0.438 498 C N -0.522 118.455 119.300 -0.539 0.000 2.446 498 C HA -0.087 4.373 4.460 0.000 0.000 0.279 498 C C 1.184 175.946 174.990 -0.380 0.000 1.366 498 C CA 0.067 58.802 59.018 -0.472 0.000 1.763 498 C CB -0.648 26.745 27.740 -0.578 0.000 1.929 498 C HN 0.622 nan 8.230 nan 0.000 0.509 499 W N 1.159 122.145 121.300 -0.525 0.000 3.015 499 W HA 0.385 5.045 4.660 0.001 0.000 0.429 499 W C 0.641 176.979 176.519 -0.303 0.000 0.976 499 W CA -1.107 55.695 57.345 -0.904 0.000 2.086 499 W CB -1.200 27.558 29.460 -1.171 0.000 1.125 499 W HN 0.256 nan 8.180 nan 0.000 0.721 500 R N 1.298 121.829 120.500 0.051 0.000 2.623 500 R HA 0.011 4.351 4.340 0.000 0.000 0.271 500 R C 1.761 178.221 176.300 0.266 0.000 1.043 500 R CA 0.264 56.430 56.100 0.110 0.000 1.083 500 R CB 1.031 31.342 30.300 0.018 0.000 0.974 500 R HN -0.015 nan 8.270 nan 0.000 0.436 501 K N 1.356 121.888 120.400 0.221 0.000 2.020 501 K HA -0.195 4.125 4.320 0.000 0.000 0.212 501 K C 0.295 176.977 176.600 0.136 0.000 1.050 501 K CA 1.546 57.954 56.287 0.201 0.000 0.929 501 K CB -0.034 32.539 32.500 0.122 0.000 0.714 501 K HN 0.511 nan 8.250 nan 0.000 0.443 502 D N 0.113 120.564 120.400 0.086 0.000 2.358 502 D HA 0.032 4.673 4.640 0.000 0.000 0.258 502 D C -1.936 174.399 176.300 0.058 0.000 1.223 502 D CA -2.028 52.001 54.000 0.049 0.000 0.886 502 D CB 1.470 42.282 40.800 0.020 0.000 1.120 502 D HN -0.010 nan 8.370 nan 0.000 0.482 503 P HA -0.118 nan 4.420 nan 0.000 0.216 503 P C 0.801 178.114 177.300 0.022 0.000 1.150 503 P CA 0.881 64.016 63.100 0.058 0.000 0.837 503 P CB 0.362 32.082 31.700 0.033 0.000 0.786 504 E N -0.601 119.600 120.200 0.002 0.000 2.482 504 E HA -0.077 4.273 4.350 0.000 0.000 0.196 504 E C 1.508 178.085 176.600 -0.039 0.000 1.047 504 E CA 0.525 56.914 56.400 -0.018 0.000 0.869 504 E CB -0.282 29.408 29.700 -0.017 0.000 0.836 504 E HN 0.476 nan 8.360 nan 0.000 0.520 505 E N 0.264 120.442 120.200 -0.036 0.000 2.371 505 E HA 0.001 4.351 4.350 0.000 0.000 0.194 505 E C 0.313 176.852 176.600 -0.102 0.000 1.012 505 E CA 0.012 56.374 56.400 -0.064 0.000 0.860 505 E CB 0.285 29.959 29.700 -0.044 0.000 0.811 505 E HN -0.004 nan 8.360 nan 0.000 0.502 506 R N 1.828 122.279 120.500 -0.082 0.000 2.594 506 R HA 0.097 4.438 4.340 0.000 0.000 0.272 506 R C -2.236 173.946 176.300 -0.197 0.000 1.074 506 R CA -1.318 54.706 56.100 -0.127 0.000 1.105 506 R CB 0.125 30.391 30.300 -0.056 0.000 1.008 506 R HN -0.015 nan 8.270 nan 0.000 0.472 507 P HA 0.019 nan 4.420 nan 0.000 0.274 507 P C -0.581 176.555 177.300 -0.274 0.000 1.237 507 P CA -0.398 62.507 63.100 -0.325 0.000 0.793 507 P CB 0.588 32.047 31.700 -0.402 0.000 0.977 508 T N -1.790 112.659 114.554 -0.174 0.000 2.868 508 T HA 0.189 4.540 4.350 0.000 0.000 0.292 508 T C 1.014 175.621 174.700 -0.155 0.000 1.028 508 T CA -0.168 61.855 62.100 -0.128 0.000 1.059 508 T CB -0.135 68.736 68.868 0.004 0.000 0.991 508 T HN 0.115 nan 8.240 nan 0.000 0.531 509 F N 0.108 120.030 119.950 -0.047 0.000 2.293 509 F HA 0.069 4.596 4.527 0.001 0.000 0.300 509 F C 2.571 178.335 175.800 -0.060 0.000 1.086 509 F CA 1.213 59.141 58.000 -0.121 0.000 1.375 509 F CB -0.501 38.410 39.000 -0.148 0.000 1.045 509 F HN 0.858 nan 8.300 nan 0.000 0.516 510 E N -0.176 120.116 120.200 0.152 0.000 2.038 510 E HA -0.323 4.027 4.350 0.000 0.000 0.195 510 E C 2.257 178.919 176.600 0.102 0.000 1.000 510 E CA 1.636 58.103 56.400 0.111 0.000 0.803 510 E CB -0.593 29.167 29.700 0.101 0.000 0.750 510 E HN 0.513 nan 8.360 nan 0.000 0.448 511 Y N 1.186 121.485 120.300 -0.002 0.000 2.128 511 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 511 Y C 2.107 178.018 175.900 0.018 0.000 1.154 511 Y CA 1.992 60.091 58.100 -0.001 0.000 1.149 511 Y CB -0.254 38.174 38.460 -0.053 0.000 0.976 511 Y HN 0.042 nan 8.280 nan 0.000 0.505 512 L N 0.253 121.521 121.223 0.076 0.000 2.012 512 L HA -0.289 4.051 4.340 0.000 0.000 0.210 512 L C 2.746 179.628 176.870 0.020 0.000 1.073 512 L CA 1.999 56.834 54.840 -0.008 0.000 0.748 512 L CB -0.863 41.103 42.059 -0.156 0.000 0.891 512 L HN 0.340 nan 8.230 nan 0.000 0.431 513 Q N 0.155 119.968 119.800 0.022 0.000 2.045 513 Q HA -0.279 4.061 4.340 0.000 0.000 0.206 513 Q C 2.270 178.289 176.000 0.031 0.000 0.991 513 Q CA 2.187 58.017 55.803 0.046 0.000 0.851 513 Q CB -0.154 28.616 28.738 0.053 0.000 0.911 513 Q HN 0.521 nan 8.270 nan 0.000 0.418 514 A N 0.016 122.827 122.820 -0.014 0.000 1.930 514 A HA -0.167 4.153 4.320 0.000 0.000 0.217 514 A C 1.839 179.382 177.584 -0.068 0.000 1.175 514 A CA 1.238 53.249 52.037 -0.043 0.000 0.627 514 A CB -0.887 18.074 19.000 -0.065 0.000 0.815 514 A HN 0.637 nan 8.150 nan 0.000 0.443 515 F N 0.388 120.166 119.950 -0.286 0.000 2.146 515 F HA -0.061 4.466 4.527 0.000 0.000 0.298 515 F C 1.812 177.565 175.800 -0.078 0.000 1.096 515 F CA 1.621 59.461 58.000 -0.267 0.000 1.275 515 F CB -0.174 38.556 39.000 -0.450 0.000 1.008 515 F HN 0.126 nan 8.300 nan 0.000 0.480 516 L N -0.042 121.279 121.223 0.164 0.000 2.109 516 L HA -0.125 4.215 4.340 0.000 0.000 0.207 516 L C 2.347 179.237 176.870 0.035 0.000 1.086 516 L CA 1.246 56.141 54.840 0.092 0.000 0.760 516 L CB -0.743 41.408 42.059 0.153 0.000 0.910 516 L HN 0.116 nan 8.230 nan 0.000 0.437 517 E N 0.203 120.423 120.200 0.034 0.000 2.085 517 E HA -0.236 4.114 4.350 0.000 0.000 0.194 517 E C 1.078 177.688 176.600 0.016 0.000 0.994 517 E CA 1.475 57.896 56.400 0.036 0.000 0.801 517 E CB 0.005 29.722 29.700 0.027 0.000 0.743 517 E HN 0.437 nan 8.360 nan 0.000 0.453 518 D N -1.037 119.328 120.400 -0.058 0.000 2.339 518 D HA -0.033 4.607 4.640 0.000 0.000 0.217 518 D C 1.065 177.259 176.300 -0.177 0.000 1.050 518 D CA -0.005 53.935 54.000 -0.099 0.000 0.856 518 D CB -0.048 40.666 40.800 -0.143 0.000 0.922 518 D HN 0.153 nan 8.370 nan 0.000 0.518 519 Y N 0.571 120.643 120.300 -0.380 0.000 2.102 519 Y HA -0.294 4.257 4.550 0.001 0.000 0.280 519 Y C 1.302 176.857 175.900 -0.575 0.000 1.178 519 Y CA 1.659 59.375 58.100 -0.639 0.000 1.146 519 Y CB -0.393 37.617 38.460 -0.751 0.000 0.968 519 Y HN -0.064 nan 8.280 nan 0.000 0.504 520 F N -1.070 118.793 119.950 -0.146 0.000 2.802 520 F HA -0.002 4.525 4.527 0.000 0.000 0.300 520 F C 1.922 177.634 175.800 -0.147 0.000 1.168 520 F CA 1.163 59.064 58.000 -0.165 0.000 1.433 520 F CB -0.238 38.730 39.000 -0.054 0.000 1.115 520 F HN -0.015 nan 8.300 nan 0.000 0.582 521 T N -2.691 111.817 114.554 -0.077 0.000 3.138 521 T HA -0.002 4.349 4.350 0.000 0.000 0.245 521 T C 2.008 176.628 174.700 -0.134 0.000 0.982 521 T CA 0.699 62.759 62.100 -0.066 0.000 1.134 521 T CB 0.006 68.854 68.868 -0.034 0.000 1.032 521 T HN -0.025 nan 8.240 nan 0.000 0.442 522 S N 1.093 116.672 115.700 -0.202 0.000 2.446 522 S HA 0.038 4.509 4.470 0.000 0.000 0.225 522 S C 1.878 176.319 174.600 -0.265 0.000 1.016 522 S CA 0.925 59.003 58.200 -0.203 0.000 0.943 522 S CB -0.041 63.036 63.200 -0.205 0.000 0.786 522 S HN 0.471 nan 8.310 nan 0.000 0.508 523 T N 0.464 114.752 114.554 -0.443 0.000 3.138 523 T HA 0.184 4.535 4.350 0.000 0.000 0.245 523 T C 0.292 174.681 174.700 -0.519 0.000 0.982 523 T CA 0.128 61.919 62.100 -0.514 0.000 1.134 523 T CB 0.202 68.603 68.868 -0.778 0.000 1.032 523 T HN 0.045 nan 8.240 nan 0.000 0.442 524 E N 2.018 121.775 120.200 -0.738 0.000 3.312 524 E HA 0.216 4.567 4.350 0.000 0.000 0.215 524 E C -2.038 174.488 176.600 -0.124 0.000 1.160 524 E CA -1.788 54.373 56.400 -0.398 0.000 1.267 524 E CB 1.015 30.458 29.700 -0.429 0.000 1.361 524 E HN 0.336 nan 8.360 nan 0.000 0.433 525 P HA -0.121 nan 4.420 nan 0.000 0.223 525 P C 0.661 177.999 177.300 0.062 0.000 1.144 525 P CA 0.933 64.033 63.100 0.001 0.000 0.783 525 P CB 0.555 32.239 31.700 -0.028 0.000 0.771 526 Q N -1.858 117.982 119.800 0.067 0.000 2.172 526 Q HA 0.137 4.478 4.340 0.000 0.000 0.217 526 Q C -0.108 175.958 176.000 0.110 0.000 0.832 526 Q CA -0.673 55.171 55.803 0.069 0.000 1.010 526 Q CB -0.625 28.130 28.738 0.028 0.000 1.133 526 Q HN 0.245 nan 8.270 nan 0.000 0.489 527 Y N 1.843 122.193 120.300 0.084 0.000 2.717 527 Y HA -0.003 4.547 4.550 0.000 0.000 0.330 527 Y C -0.376 175.578 175.900 0.089 0.000 1.217 527 Y CA 0.361 58.543 58.100 0.135 0.000 1.506 527 Y CB 0.539 39.192 38.460 0.321 0.000 1.268 527 Y HN 0.028 nan 8.280 nan 0.000 0.561 528 Q N 8.445 127.814 119.800 -0.719 0.000 2.330 528 Q HA 0.336 4.676 4.340 0.000 0.000 0.269 528 Q C -2.512 172.937 176.000 -0.919 0.000 1.022 528 Q CA -2.236 53.173 55.803 -0.657 0.000 0.796 528 Q CB 1.536 30.107 28.738 -0.277 0.000 1.271 528 Q HN 0.606 nan 8.270 nan 0.000 0.450 529 P HA -0.001 nan 4.420 nan 0.000 0.264 529 P C -0.027 177.190 177.300 -0.138 0.000 1.183 529 P CA 0.364 63.309 63.100 -0.258 0.000 0.763 529 P CB 0.646 32.317 31.700 -0.048 0.000 0.807 530 G N 2.117 110.897 108.800 -0.032 0.000 2.857 530 G HA2 0.188 4.148 3.960 0.000 0.000 0.217 530 G HA3 0.188 4.148 3.960 0.000 0.000 0.217 530 G C 0.673 175.584 174.900 0.019 0.000 1.357 530 G CA -0.348 44.747 45.100 -0.008 0.000 1.033 530 G HN 0.361 nan 8.290 nan 0.000 0.571 531 E N 0.195 120.405 120.200 0.018 0.000 2.107 531 E HA -0.067 4.284 4.350 0.000 0.000 0.191 531 E C 1.569 178.183 176.600 0.023 0.000 0.982 531 E CA 0.932 57.342 56.400 0.017 0.000 0.809 531 E CB 0.117 29.821 29.700 0.007 0.000 0.756 531 E HN 0.416 nan 8.360 nan 0.000 0.459 532 N N -0.439 118.280 118.700 0.033 0.000 2.516 532 N HA 0.158 4.898 4.740 0.000 0.000 0.197 532 N C 0.857 176.406 175.510 0.066 0.000 1.064 532 N CA 0.205 53.274 53.050 0.032 0.000 0.866 532 N CB 1.333 39.831 38.487 0.019 0.000 1.255 532 N HN 0.034 nan 8.380 nan 0.000 0.447 533 L N 0.000 121.284 121.223 0.102 0.000 2.949 533 L HA 0.000 4.340 4.340 0.000 0.000 0.249 533 L CA 0.000 54.941 54.840 0.168 0.000 0.813 533 L CB 0.000 42.158 42.059 0.165 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502