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_A 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 XXGAKFPIKW 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 0.000 177.527 177.584 -0.094 0.000 1.274 259 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 259 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 260 W N 2.558 123.879 121.300 0.035 0.000 3.290 260 W HA 0.383 5.046 4.660 0.005 0.000 0.287 260 W C 0.236 176.773 176.519 0.031 0.000 1.288 260 W CA 0.107 57.474 57.345 0.037 0.000 1.725 260 W CB 0.682 30.156 29.460 0.023 0.000 1.103 260 W HN 0.137 nan 8.180 nan 0.000 0.670 261 E N 1.813 122.131 120.200 0.197 0.000 2.376 261 E HA 0.159 4.513 4.350 0.006 0.000 0.266 261 E C 0.026 176.695 176.600 0.116 0.000 1.009 261 E CA 0.043 56.523 56.400 0.133 0.000 0.902 261 E CB 0.463 30.221 29.700 0.097 0.000 0.972 261 E HN 0.261 nan 8.360 nan 0.000 0.439 262 I N -0.222 120.407 120.570 0.098 0.000 2.689 262 I HA 0.547 4.720 4.170 0.006 0.000 0.299 262 I C -2.489 173.685 176.117 0.095 0.000 1.059 262 I CA -2.741 58.630 61.300 0.117 0.000 1.055 262 I CB 2.294 40.371 38.000 0.128 0.000 1.243 262 I HN 0.115 nan 8.210 nan 0.000 0.425 263 P HA 0.128 nan 4.420 nan 0.000 0.268 263 P C 0.082 177.445 177.300 0.105 0.000 1.205 263 P CA -0.281 62.875 63.100 0.093 0.000 0.771 263 P CB 0.842 32.597 31.700 0.091 0.000 0.858 264 R N 2.781 123.338 120.500 0.094 0.000 2.148 264 R HA -0.104 4.240 4.340 0.006 0.000 0.227 264 R C 1.334 177.702 176.300 0.113 0.000 1.103 264 R CA 1.051 57.228 56.100 0.129 0.000 0.983 264 R CB -0.632 29.752 30.300 0.141 0.000 0.874 264 R HN 0.429 nan 8.270 nan 0.000 0.451 265 E N 1.378 121.632 120.200 0.091 0.000 2.472 265 E HA -0.058 4.296 4.350 0.006 0.000 0.200 265 E C 0.972 177.633 176.600 0.102 0.000 1.046 265 E CA 0.866 57.312 56.400 0.077 0.000 0.871 265 E CB -0.030 29.705 29.700 0.058 0.000 0.806 265 E HN 0.340 nan 8.360 nan 0.000 0.533 266 S N 0.628 116.420 115.700 0.153 0.000 2.481 266 S HA 0.049 4.523 4.470 0.006 0.000 0.231 266 S C 1.110 175.890 174.600 0.301 0.000 0.996 266 S CA 0.428 58.781 58.200 0.256 0.000 0.942 266 S CB -0.375 63.079 63.200 0.423 0.000 0.768 266 S HN 0.371 nan 8.310 nan 0.000 0.520 267 L N -0.787 120.536 121.223 0.166 0.000 2.319 267 L HA 0.755 5.098 4.340 0.006 0.000 0.267 267 L C -0.484 176.393 176.870 0.011 0.000 1.011 267 L CA -1.143 53.758 54.840 0.103 0.000 0.818 267 L CB 1.503 43.560 42.059 -0.003 0.000 1.316 267 L HN -0.248 nan 8.230 nan 0.000 0.432 268 R N 1.765 122.259 120.500 -0.009 0.000 2.502 268 R HA 0.583 4.926 4.340 0.006 0.000 0.300 268 R C -1.740 174.506 176.300 -0.089 0.000 0.984 268 R CA -0.739 55.326 56.100 -0.058 0.000 0.882 268 R CB 1.481 31.770 30.300 -0.018 0.000 1.180 268 R HN 0.669 nan 8.270 nan 0.000 0.444 269 L N 4.204 125.307 121.223 -0.201 0.000 2.325 269 L HA 0.183 4.526 4.340 0.006 0.000 0.284 269 L C 1.318 178.175 176.870 -0.023 0.000 1.089 269 L CA 0.624 55.336 54.840 -0.214 0.000 0.836 269 L CB 1.099 42.721 42.059 -0.730 0.000 1.184 269 L HN 0.776 nan 8.230 nan 0.000 0.444 270 E N 2.447 122.758 120.200 0.184 0.000 2.052 270 E HA 0.137 4.491 4.350 0.006 0.000 0.192 270 E C -0.428 176.393 176.600 0.368 0.000 0.958 270 E CA 0.456 56.975 56.400 0.199 0.000 0.835 270 E CB 0.656 30.409 29.700 0.088 0.000 0.811 270 E HN 0.333 nan 8.360 nan 0.000 0.462 271 V N 1.844 121.937 119.914 0.298 0.000 2.540 271 V HA 0.235 4.358 4.120 0.006 0.000 0.302 271 V C -0.356 175.581 176.094 -0.262 0.000 1.035 271 V CA -0.788 61.553 62.300 0.067 0.000 0.873 271 V CB 1.658 33.483 31.823 0.003 0.000 0.992 271 V HN 0.118 nan 8.190 nan 0.000 0.428 272 K N 3.063 123.000 120.400 -0.772 0.000 2.322 272 K HA 0.423 4.747 4.320 0.006 0.000 0.283 272 K C 0.134 176.429 176.600 -0.509 0.000 1.042 272 K CA -0.189 55.406 56.287 -1.154 0.000 0.958 272 K CB 0.747 32.553 32.500 -1.157 0.000 0.984 272 K HN 0.631 nan 8.250 nan 0.000 0.473 273 L N 2.174 123.153 121.223 -0.406 0.000 2.547 273 L HA 0.313 4.657 4.340 0.006 0.000 0.218 273 L C 1.019 177.791 176.870 -0.163 0.000 1.048 273 L CA -0.048 54.681 54.840 -0.186 0.000 0.859 273 L CB 0.758 42.778 42.059 -0.066 0.000 1.128 273 L HN 0.751 nan 8.230 nan 0.000 0.483 274 G N -0.737 107.951 108.800 -0.187 0.000 2.690 274 G HA2 0.608 4.572 3.960 0.006 0.000 0.291 274 G HA3 0.608 4.572 3.960 0.006 0.000 0.291 274 G C -1.942 172.885 174.900 -0.122 0.000 1.403 274 G CA -0.119 44.901 45.100 -0.132 0.000 0.864 274 G HN -0.112 nan 8.290 nan 0.000 0.480 275 Q N -0.978 118.773 119.800 -0.081 0.000 2.578 275 Q HA 0.612 4.955 4.340 0.006 0.000 0.284 275 Q C -0.592 175.405 176.000 -0.006 0.000 0.960 275 Q CA -0.353 55.431 55.803 -0.030 0.000 0.809 275 Q CB 2.336 31.053 28.738 -0.035 0.000 1.462 275 Q HN 1.337 nan 8.270 nan 0.000 0.392 276 G N -0.417 108.416 108.800 0.055 0.000 2.500 276 G HA2 0.164 4.128 3.960 0.006 0.000 0.299 276 G HA3 0.164 4.128 3.960 0.006 0.000 0.299 276 G C -0.516 174.473 174.900 0.149 0.000 1.242 276 G CA 0.088 45.249 45.100 0.102 0.000 0.859 276 G HN 0.663 nan 8.290 nan 0.000 0.481 277 C N -0.218 119.204 119.300 0.203 0.000 2.514 277 C HA 0.318 4.782 4.460 0.006 0.000 0.271 277 C C 2.380 177.445 174.990 0.124 0.000 1.399 277 C CA 0.560 59.654 59.018 0.125 0.000 1.765 277 C CB -1.914 25.867 27.740 0.068 0.000 1.893 277 C HN 0.459 nan 8.230 nan 0.000 0.531 278 F N 1.688 121.639 119.950 0.002 0.000 1.997 278 F HA 0.202 4.732 4.527 0.006 0.000 0.296 278 F C 1.952 177.750 175.800 -0.004 0.000 1.160 278 F CA 2.335 60.342 58.000 0.013 0.000 1.176 278 F CB -1.000 38.023 39.000 0.040 0.000 0.964 278 F HN 0.385 nan 8.300 nan 0.000 0.484 279 G N -2.093 106.861 108.800 0.256 0.000 2.704 279 G HA2 0.369 4.332 3.960 0.006 0.000 0.118 279 G HA3 0.369 4.332 3.960 0.006 0.000 0.118 279 G C -1.249 173.747 174.900 0.161 0.000 1.197 279 G CA -0.625 44.562 45.100 0.144 0.000 1.152 279 G HN 0.011 nan 8.290 nan 0.000 0.571 280 E N -0.970 119.349 120.200 0.199 0.000 2.392 280 E HA 0.658 5.012 4.350 0.006 0.000 0.269 280 E C -1.502 175.228 176.600 0.215 0.000 0.924 280 E CA -0.767 55.759 56.400 0.210 0.000 0.784 280 E CB 2.974 32.919 29.700 0.409 0.000 1.292 280 E HN 0.264 nan 8.360 nan 0.000 0.447 281 V N 1.277 121.245 119.914 0.089 0.000 2.577 281 V HA 0.382 4.505 4.120 0.006 0.000 0.303 281 V C -1.505 174.575 176.094 -0.022 0.000 1.042 281 V CA -0.669 61.690 62.300 0.098 0.000 0.872 281 V CB 1.343 33.183 31.823 0.028 0.000 0.998 281 V HN 0.573 nan 8.190 nan 0.000 0.423 282 W N 4.278 125.583 121.300 0.008 0.000 2.819 282 W HA 0.652 5.315 4.660 0.005 0.000 0.337 282 W C 0.012 176.523 176.519 -0.013 0.000 1.077 282 W CA -0.607 56.729 57.345 -0.015 0.000 1.226 282 W CB 1.987 31.410 29.460 -0.062 0.000 1.419 282 W HN 0.367 nan 8.180 nan 0.000 0.502 283 M N 3.588 123.297 119.600 0.181 0.000 2.146 283 M HA 0.636 5.120 4.480 0.006 0.000 0.357 283 M C 0.054 176.380 176.300 0.042 0.000 1.261 283 M CA 0.527 55.843 55.300 0.028 0.000 1.106 283 M CB 0.215 32.746 32.600 -0.113 0.000 1.612 283 M HN 0.640 nan 8.290 nan 0.000 0.470 284 G N 2.619 111.403 108.800 -0.027 0.000 2.721 284 G HA2 0.641 4.605 3.960 0.006 0.000 0.296 284 G HA3 0.641 4.605 3.960 0.006 0.000 0.296 284 G C -1.705 173.200 174.900 0.009 0.000 1.383 284 G CA -0.540 44.560 45.100 0.001 0.000 0.788 284 G HN 0.572 nan 8.290 nan 0.000 0.500 285 T N -0.142 114.442 114.554 0.049 0.000 2.829 285 T HA 0.493 4.846 4.350 0.006 0.000 0.280 285 T C -1.647 173.179 174.700 0.209 0.000 0.999 285 T CA -0.234 61.928 62.100 0.102 0.000 0.983 285 T CB 2.073 70.976 68.868 0.059 0.000 0.968 285 T HN 0.526 nan 8.240 nan 0.000 0.446 286 W N 3.688 125.009 121.300 0.034 0.000 2.532 286 W HA 0.436 5.099 4.660 0.005 0.000 0.321 286 W C -0.155 176.380 176.519 0.026 0.000 1.037 286 W CA -1.337 56.034 57.345 0.044 0.000 1.220 286 W CB -0.125 29.392 29.460 0.093 0.000 1.361 286 W HN 0.782 nan 8.180 nan 0.000 0.468 287 N N 3.341 122.101 118.700 0.100 0.000 2.753 287 N HA -0.193 4.550 4.740 0.006 0.000 0.251 287 N C 1.007 176.485 175.510 -0.053 0.000 1.097 287 N CA 2.228 55.221 53.050 -0.094 0.000 0.786 287 N CB -1.547 36.711 38.487 -0.381 0.000 1.137 287 N HN 1.371 nan 8.380 nan 0.000 0.566 288 G N -1.895 106.912 108.800 0.012 0.000 2.153 288 G HA2 -0.357 3.606 3.960 0.006 0.000 0.252 288 G HA3 -0.357 3.606 3.960 0.006 0.000 0.252 288 G C 0.674 175.566 174.900 -0.013 0.000 0.994 288 G CA 1.992 47.095 45.100 0.005 0.000 0.698 288 G HN 0.877 nan 8.290 nan 0.000 0.521 289 T N -2.053 112.485 114.554 -0.027 0.000 3.254 289 T HA 0.286 4.640 4.350 0.006 0.000 0.267 289 T C 0.919 175.615 174.700 -0.007 0.000 0.946 289 T CA 1.695 63.773 62.100 -0.038 0.000 0.991 289 T CB 0.387 69.203 68.868 -0.086 0.000 1.205 289 T HN 0.460 nan 8.240 nan 0.000 0.494 290 T N 3.114 117.674 114.554 0.010 0.000 2.767 290 T HA 0.499 4.853 4.350 0.006 0.000 0.288 290 T C -0.220 174.586 174.700 0.176 0.000 0.963 290 T CA -0.520 61.638 62.100 0.096 0.000 1.019 290 T CB 1.522 70.453 68.868 0.106 0.000 0.923 290 T HN 0.329 nan 8.240 nan 0.000 0.468 291 R N 2.869 123.457 120.500 0.147 0.000 2.401 291 R HA 0.441 4.784 4.340 0.006 0.000 0.299 291 R C -0.188 176.226 176.300 0.191 0.000 1.064 291 R CA -0.312 55.844 56.100 0.093 0.000 1.000 291 R CB 0.064 30.372 30.300 0.013 0.000 0.973 291 R HN 0.593 nan 8.270 nan 0.000 0.438 292 V N 0.637 120.634 119.914 0.137 0.000 3.158 292 V HA 0.933 5.057 4.120 0.006 0.000 0.311 292 V C -0.846 175.307 176.094 0.099 0.000 1.181 292 V CA -0.996 61.405 62.300 0.169 0.000 1.054 292 V CB 1.805 33.777 31.823 0.249 0.000 1.085 292 V HN 0.864 nan 8.190 nan 0.000 0.446 293 A N 1.671 124.552 122.820 0.102 0.000 2.342 293 A HA 0.934 5.257 4.320 0.006 0.000 0.323 293 A C -0.808 176.813 177.584 0.061 0.000 1.125 293 A CA -0.673 51.443 52.037 0.131 0.000 0.785 293 A CB 0.873 19.969 19.000 0.159 0.000 1.221 293 A HN 0.925 nan 8.150 nan 0.000 0.463 294 I N 2.153 122.777 120.570 0.090 0.000 2.439 294 I HA 0.267 4.440 4.170 0.006 0.000 0.285 294 I C -0.320 175.889 176.117 0.153 0.000 1.021 294 I CA -0.279 61.055 61.300 0.056 0.000 1.091 294 I CB 2.046 39.997 38.000 -0.082 0.000 1.242 294 I HN 0.539 nan 8.210 nan 0.000 0.439 295 K N 5.253 125.767 120.400 0.190 0.000 2.266 295 K HA 0.356 4.680 4.320 0.006 0.000 0.274 295 K C 0.067 176.932 176.600 0.442 0.000 1.090 295 K CA -0.473 55.985 56.287 0.284 0.000 0.925 295 K CB 0.933 33.573 32.500 0.233 0.000 1.225 295 K HN 0.674 nan 8.250 nan 0.000 0.458 296 T N 0.552 115.340 114.554 0.391 0.000 2.909 296 T HA 0.427 4.780 4.350 0.006 0.000 0.286 296 T C -0.273 174.488 174.700 0.101 0.000 1.002 296 T CA -0.991 61.319 62.100 0.351 0.000 1.074 296 T CB 0.928 70.013 68.868 0.362 0.000 0.984 296 T HN 0.355 nan 8.240 nan 0.000 0.495 297 L N 1.957 123.038 121.223 -0.237 0.000 2.317 297 L HA 0.547 4.890 4.340 0.006 0.000 0.281 297 L C 0.158 176.894 176.870 -0.224 0.000 1.024 297 L CA -0.681 53.864 54.840 -0.491 0.000 0.810 297 L CB 1.337 42.651 42.059 -1.241 0.000 1.240 297 L HN 0.837 nan 8.230 nan 0.000 0.427 298 K N 6.168 126.493 120.400 -0.126 0.000 2.378 298 K HA 0.258 4.582 4.320 0.006 0.000 0.288 298 K C -2.128 174.404 176.600 -0.113 0.000 1.057 298 K CA -1.482 54.762 56.287 -0.072 0.000 0.971 298 K CB 0.651 33.139 32.500 -0.021 0.000 0.975 298 K HN 0.432 nan 8.250 nan 0.000 0.475 299 P HA 0.014 nan 4.420 nan 0.000 0.248 299 P C -0.289 176.963 177.300 -0.081 0.000 1.550 299 P CA 0.409 63.446 63.100 -0.105 0.000 1.252 299 P CB 0.043 31.693 31.700 -0.084 0.000 1.869 300 G N 0.906 109.652 108.800 -0.090 0.000 2.223 300 G HA2 -0.123 3.841 3.960 0.006 0.000 0.200 300 G HA3 -0.123 3.841 3.960 0.006 0.000 0.200 300 G C 0.520 175.378 174.900 -0.071 0.000 1.061 300 G CA 0.166 45.224 45.100 -0.070 0.000 0.790 300 G HN 0.427 nan 8.290 nan 0.000 0.498 301 T N -2.366 112.134 114.554 -0.091 0.000 2.978 301 T HA 0.557 4.911 4.350 0.006 0.000 0.248 301 T C 0.937 175.569 174.700 -0.113 0.000 1.018 301 T CA 1.129 63.170 62.100 -0.100 0.000 1.026 301 T CB 0.117 68.919 68.868 -0.110 0.000 1.032 301 T HN 1.192 nan 8.240 nan 0.000 0.485 302 M N 0.787 120.325 119.600 -0.103 0.000 2.578 302 M HA 0.670 5.153 4.480 0.006 0.000 0.276 302 M C -0.866 175.410 176.300 -0.041 0.000 1.245 302 M CA -1.137 54.118 55.300 -0.076 0.000 0.871 302 M CB 1.959 34.511 32.600 -0.081 0.000 1.722 302 M HN -0.014 nan 8.290 nan 0.000 0.473 303 S N 0.570 116.257 115.700 -0.020 0.000 2.558 303 S HA 0.158 4.632 4.470 0.006 0.000 0.291 303 S C -1.690 172.928 174.600 0.030 0.000 1.306 303 S CA -0.538 57.660 58.200 -0.003 0.000 1.056 303 S CB -0.365 62.835 63.200 -0.001 0.000 0.836 303 S HN 0.725 nan 8.310 nan 0.000 0.504 304 P HA -0.173 nan 4.420 nan 0.000 0.217 304 P C 0.780 178.151 177.300 0.118 0.000 1.151 304 P CA 1.509 64.640 63.100 0.051 0.000 0.849 304 P CB 0.100 31.814 31.700 0.023 0.000 0.787 305 E N -1.439 118.809 120.200 0.080 0.000 2.473 305 E HA 0.207 4.560 4.350 0.006 0.000 0.204 305 E C 1.986 178.618 176.600 0.052 0.000 0.994 305 E CA 0.174 56.614 56.400 0.067 0.000 0.945 305 E CB 0.055 29.775 29.700 0.032 0.000 0.990 305 E HN 0.136 nan 8.360 nan 0.000 0.493 306 A N 1.067 123.925 122.820 0.063 0.000 1.969 306 A HA -0.156 4.168 4.320 0.006 0.000 0.218 306 A C 1.869 179.500 177.584 0.079 0.000 1.169 306 A CA 0.850 52.914 52.037 0.046 0.000 0.635 306 A CB -0.531 18.486 19.000 0.029 0.000 0.810 306 A HN 0.332 nan 8.150 nan 0.000 0.445 307 F N -0.133 119.805 119.950 -0.019 0.000 2.128 307 F HA 0.016 4.547 4.527 0.007 0.000 0.295 307 F C 1.638 177.441 175.800 0.005 0.000 1.100 307 F CA 1.288 59.288 58.000 0.000 0.000 1.260 307 F CB -0.067 38.934 39.000 0.002 0.000 1.009 307 F HN 0.142 nan 8.300 nan 0.000 0.476 308 L N 0.848 122.015 121.223 -0.093 0.000 2.552 308 L HA -0.063 4.280 4.340 0.006 0.000 0.227 308 L C 2.029 178.793 176.870 -0.177 0.000 1.146 308 L CA 0.965 55.678 54.840 -0.211 0.000 0.858 308 L CB -0.796 41.272 42.059 0.015 0.000 0.969 308 L HN 0.432 nan 8.230 nan 0.000 0.451 309 Q N 0.229 119.955 119.800 -0.123 0.000 2.170 309 Q HA -0.281 4.063 4.340 0.006 0.000 0.203 309 Q C 1.874 177.804 176.000 -0.116 0.000 0.976 309 Q CA 1.963 57.712 55.803 -0.090 0.000 0.858 309 Q CB 0.146 28.857 28.738 -0.045 0.000 0.907 309 Q HN 0.600 nan 8.270 nan 0.000 0.433 310 E N -0.109 119.996 120.200 -0.158 0.000 2.070 310 E HA -0.272 4.082 4.350 0.006 0.000 0.197 310 E C 1.718 178.220 176.600 -0.163 0.000 1.004 310 E CA 1.563 57.885 56.400 -0.131 0.000 0.805 310 E CB -0.273 29.325 29.700 -0.170 0.000 0.744 310 E HN 0.437 nan 8.360 nan 0.000 0.451 311 A N 0.566 123.246 122.820 -0.234 0.000 1.933 311 A HA -0.217 4.107 4.320 0.006 0.000 0.218 311 A C 2.136 179.530 177.584 -0.318 0.000 1.175 311 A CA 1.660 53.530 52.037 -0.277 0.000 0.628 311 A CB -0.507 18.334 19.000 -0.264 0.000 0.814 311 A HN 0.414 nan 8.150 nan 0.000 0.444 312 Q N -0.570 119.093 119.800 -0.228 0.000 2.230 312 Q HA -0.057 4.287 4.340 0.006 0.000 0.202 312 Q C 1.997 177.896 176.000 -0.168 0.000 0.963 312 Q CA 1.338 57.026 55.803 -0.192 0.000 0.866 312 Q CB -0.170 28.505 28.738 -0.104 0.000 0.931 312 Q HN 0.536 nan 8.270 nan 0.000 0.452 313 V N 0.471 120.289 119.914 -0.160 0.000 2.535 313 V HA -0.161 3.963 4.120 0.006 0.000 0.246 313 V C 2.057 177.939 176.094 -0.353 0.000 1.045 313 V CA 1.164 63.358 62.300 -0.175 0.000 1.058 313 V CB -0.276 31.496 31.823 -0.085 0.000 0.689 313 V HN 0.354 nan 8.190 nan 0.000 0.461 314 M N -0.566 118.807 119.600 -0.379 0.000 2.358 314 M HA -0.168 4.315 4.480 0.006 0.000 0.264 314 M C 2.091 178.127 176.300 -0.441 0.000 1.064 314 M CA 1.554 56.582 55.300 -0.454 0.000 1.093 314 M CB -0.270 32.118 32.600 -0.353 0.000 1.401 314 M HN 0.250 nan 8.290 nan 0.000 0.440 315 K N -0.089 120.018 120.400 -0.488 0.000 2.103 315 K HA -0.082 4.242 4.320 0.006 0.000 0.204 315 K C 1.745 178.271 176.600 -0.122 0.000 1.052 315 K CA 0.800 56.797 56.287 -0.484 0.000 0.945 315 K CB 0.123 32.309 32.500 -0.525 0.000 0.722 315 K HN 0.156 nan 8.250 nan 0.000 0.443 316 K N 0.334 120.644 120.400 -0.149 0.000 2.361 316 K HA 0.101 4.425 4.320 0.006 0.000 0.196 316 K C 0.382 176.928 176.600 -0.089 0.000 1.039 316 K CA 0.507 56.753 56.287 -0.070 0.000 1.001 316 K CB 0.361 32.831 32.500 -0.050 0.000 0.795 316 K HN 0.132 nan 8.250 nan 0.000 0.495 317 L N 2.247 123.363 121.223 -0.177 0.000 2.345 317 L HA 0.365 4.708 4.340 0.006 0.000 0.274 317 L C -0.559 176.270 176.870 -0.069 0.000 0.999 317 L CA -0.485 54.306 54.840 -0.080 0.000 0.849 317 L CB 1.391 43.255 42.059 -0.325 0.000 1.220 317 L HN -0.154 nan 8.230 nan 0.000 0.422 318 R N 2.624 123.125 120.500 0.002 0.000 2.439 318 R HA 0.614 4.958 4.340 0.006 0.000 0.310 318 R C -1.023 175.062 176.300 -0.358 0.000 0.955 318 R CA -0.825 55.209 56.100 -0.109 0.000 0.853 318 R CB 2.262 32.565 30.300 0.005 0.000 1.171 318 R HN 0.502 nan 8.270 nan 0.000 0.449 319 H N 2.015 120.807 119.070 -0.463 0.000 3.079 319 H HA -0.002 4.558 4.556 0.006 0.000 0.356 319 H C 0.027 175.216 175.328 -0.232 0.000 1.221 319 H CA -0.322 55.414 56.048 -0.521 0.000 1.185 319 H CB 2.187 31.392 29.762 -0.929 0.000 1.882 319 H HN 0.872 nan 8.280 nan 0.000 0.543 320 E N 2.570 122.401 120.200 -0.614 0.000 2.333 320 E HA -0.103 4.250 4.350 0.006 0.000 0.198 320 E C -0.122 176.426 176.600 -0.088 0.000 1.007 320 E CA 0.740 56.967 56.400 -0.289 0.000 0.845 320 E CB 0.235 29.755 29.700 -0.299 0.000 0.766 320 E HN 0.246 nan 8.360 nan 0.000 0.507 321 K N 0.731 121.208 120.400 0.128 0.000 2.399 321 K HA 0.316 4.640 4.320 0.006 0.000 0.204 321 K C 0.039 176.742 176.600 0.172 0.000 1.023 321 K CA -0.015 56.385 56.287 0.189 0.000 1.127 321 K CB 0.703 33.344 32.500 0.235 0.000 0.856 321 K HN 0.195 nan 8.250 nan 0.000 0.514 322 L N 1.137 122.458 121.223 0.163 0.000 2.341 322 L HA 0.386 4.730 4.340 0.006 0.000 0.278 322 L C 0.165 177.117 176.870 0.137 0.000 1.005 322 L CA -1.290 53.668 54.840 0.197 0.000 0.818 322 L CB 2.002 44.169 42.059 0.180 0.000 1.259 322 L HN -0.321 nan 8.230 nan 0.000 0.418 323 V N 2.459 122.478 119.914 0.175 0.000 2.644 323 V HA -0.090 4.034 4.120 0.006 0.000 0.305 323 V C 0.406 176.551 176.094 0.086 0.000 1.053 323 V CA 0.295 62.656 62.300 0.101 0.000 1.186 323 V CB 0.599 32.474 31.823 0.086 0.000 0.895 323 V HN 0.821 nan 8.190 nan 0.000 0.490 324 Q N 4.501 124.318 119.800 0.028 0.000 2.307 324 Q HA 0.399 4.743 4.340 0.006 0.000 0.262 324 Q C -0.795 175.237 176.000 0.053 0.000 0.961 324 Q CA -0.790 55.048 55.803 0.058 0.000 0.882 324 Q CB 1.692 30.522 28.738 0.154 0.000 1.264 324 Q HN 0.772 nan 8.270 nan 0.000 0.446 325 L N 5.164 126.415 121.223 0.046 0.000 2.462 325 L HA -0.018 4.326 4.340 0.006 0.000 0.272 325 L C -0.303 176.815 176.870 0.414 0.000 1.166 325 L CA 0.191 55.054 54.840 0.039 0.000 0.880 325 L CB 0.214 42.126 42.059 -0.246 0.000 1.142 325 L HN 0.878 nan 8.230 nan 0.000 0.473 326 Y N 4.169 124.568 120.300 0.165 0.000 2.266 326 Y HA 0.349 4.902 4.550 0.006 0.000 0.294 326 Y C 1.035 177.085 175.900 0.250 0.000 1.127 326 Y CA 0.264 58.514 58.100 0.250 0.000 1.140 326 Y CB 0.029 38.570 38.460 0.134 0.000 1.071 326 Y HN 0.648 nan 8.280 nan 0.000 0.525 327 A N -1.045 121.902 122.820 0.212 0.000 2.586 327 A HA 0.616 4.940 4.320 0.006 0.000 0.290 327 A C -1.999 175.617 177.584 0.054 0.000 1.086 327 A CA -0.382 51.722 52.037 0.111 0.000 0.665 327 A CB 1.225 20.041 19.000 -0.307 0.000 1.279 327 A HN -0.073 nan 8.150 nan 0.000 0.423 328 V N 0.632 120.599 119.914 0.088 0.000 2.686 328 V HA 0.649 4.772 4.120 0.006 0.000 0.306 328 V C -1.367 174.767 176.094 0.067 0.000 1.065 328 V CA -0.477 61.861 62.300 0.065 0.000 0.894 328 V CB 1.828 33.678 31.823 0.046 0.000 1.004 328 V HN 1.027 nan 8.190 nan 0.000 0.424 329 V N 6.715 126.670 119.914 0.068 0.000 2.348 329 V HA 0.320 4.443 4.120 0.006 0.000 0.270 329 V C 1.163 177.258 176.094 0.002 0.000 1.037 329 V CA 0.350 62.671 62.300 0.034 0.000 0.872 329 V CB 0.968 32.806 31.823 0.024 0.000 1.002 329 V HN 1.035 nan 8.190 nan 0.000 0.464 330 S N 3.012 118.719 115.700 0.012 0.000 2.395 330 S HA -0.001 4.473 4.470 0.006 0.000 0.225 330 S C 0.859 175.446 174.600 -0.021 0.000 1.027 330 S CA 0.441 58.648 58.200 0.011 0.000 0.965 330 S CB 0.081 63.296 63.200 0.026 0.000 0.812 330 S HN 0.840 nan 8.310 nan 0.000 0.482 331 E N 1.672 121.848 120.200 -0.040 0.000 2.408 331 E HA 0.113 4.467 4.350 0.006 0.000 0.259 331 E C 0.005 176.532 176.600 -0.121 0.000 1.110 331 E CA 0.267 56.630 56.400 -0.062 0.000 0.929 331 E CB 0.417 30.088 29.700 -0.049 0.000 0.971 331 E HN 0.216 nan 8.360 nan 0.000 0.438 332 E N 2.750 122.881 120.200 -0.115 0.000 2.259 332 E HA 0.185 4.538 4.350 0.006 0.000 0.281 332 E C -1.941 174.557 176.600 -0.168 0.000 1.027 332 E CA -1.793 54.513 56.400 -0.158 0.000 0.838 332 E CB 0.686 30.318 29.700 -0.115 0.000 1.066 332 E HN 0.359 nan 8.360 nan 0.000 0.401 333 P HA 0.178 nan 4.420 nan 0.000 0.271 333 P C -0.427 176.491 177.300 -0.636 0.000 1.216 333 P CA 0.071 62.944 63.100 -0.379 0.000 0.771 333 P CB 0.700 32.190 31.700 -0.351 0.000 0.864 334 I N 3.374 123.666 120.570 -0.463 0.000 2.342 334 I HA 0.191 4.364 4.170 0.006 0.000 0.291 334 I C -0.201 175.789 176.117 -0.213 0.000 1.010 334 I CA -0.604 60.515 61.300 -0.302 0.000 1.308 334 I CB 0.301 38.275 38.000 -0.043 0.000 1.400 334 I HN 0.253 nan 8.210 nan 0.000 0.488 335 Y N 6.066 126.434 120.300 0.113 0.000 2.409 335 Y HA 0.567 5.121 4.550 0.006 0.000 0.343 335 Y C -0.054 175.911 175.900 0.109 0.000 0.973 335 Y CA -1.296 56.876 58.100 0.120 0.000 1.064 335 Y CB 1.341 39.816 38.460 0.026 0.000 1.207 335 Y HN 0.314 nan 8.280 nan 0.000 0.452 336 I N 3.730 124.469 120.570 0.283 0.000 2.330 336 I HA 0.384 4.557 4.170 0.006 0.000 0.289 336 I C -0.802 175.349 176.117 0.056 0.000 1.001 336 I CA -0.873 60.480 61.300 0.089 0.000 1.193 336 I CB 1.056 39.036 38.000 -0.034 0.000 1.345 336 I HN 0.236 nan 8.210 nan 0.000 0.461 337 V N 5.418 125.330 119.914 -0.004 0.000 2.439 337 V HA 0.572 4.696 4.120 0.006 0.000 0.282 337 V C 0.391 176.446 176.094 -0.064 0.000 1.039 337 V CA -0.295 61.973 62.300 -0.052 0.000 0.913 337 V CB 1.305 33.024 31.823 -0.174 0.000 0.983 337 V HN 0.906 nan 8.190 nan 0.000 0.460 338 T N 0.299 114.757 114.554 -0.160 0.000 2.838 338 T HA 0.518 4.871 4.350 0.006 0.000 0.292 338 T C -0.449 173.854 174.700 -0.662 0.000 1.113 338 T CA -0.819 61.074 62.100 -0.345 0.000 1.008 338 T CB 1.738 70.511 68.868 -0.158 0.000 1.259 338 T HN 0.664 nan 8.240 nan 0.000 0.520 339 E N 0.228 119.989 120.200 -0.733 0.000 2.452 339 E HA 0.051 4.405 4.350 0.006 0.000 0.261 339 E C -1.274 175.250 176.600 -0.127 0.000 0.987 339 E CA -0.365 55.744 56.400 -0.484 0.000 0.926 339 E CB 0.270 29.845 29.700 -0.208 0.000 0.934 339 E HN 0.608 nan 8.360 nan 0.000 0.452 340 Y N 5.681 125.913 120.300 -0.113 0.000 2.365 340 Y HA 0.154 4.707 4.550 0.005 0.000 0.340 340 Y C -0.551 175.333 175.900 -0.026 0.000 1.016 340 Y CA -0.677 57.398 58.100 -0.042 0.000 1.196 340 Y CB 0.571 39.036 38.460 0.009 0.000 1.167 340 Y HN 0.408 nan 8.280 nan 0.000 0.509 341 M N 6.238 125.475 119.600 -0.606 0.000 2.055 341 M HA 0.138 4.622 4.480 0.006 0.000 0.347 341 M C 1.093 176.921 176.300 -0.788 0.000 1.123 341 M CA -0.195 54.786 55.300 -0.531 0.000 1.035 341 M CB 0.790 33.209 32.600 -0.301 0.000 1.484 341 M HN 0.824 nan 8.290 nan 0.000 0.428 342 S N 1.506 116.831 115.700 -0.625 0.000 2.507 342 S HA -0.065 4.409 4.470 0.006 0.000 0.235 342 S C 1.270 175.756 174.600 -0.190 0.000 0.988 342 S CA 0.853 58.797 58.200 -0.425 0.000 0.944 342 S CB 0.064 63.223 63.200 -0.069 0.000 0.762 342 S HN 0.524 nan 8.310 nan 0.000 0.526 343 K N 0.753 121.035 120.400 -0.197 0.000 2.373 343 K HA 0.450 4.774 4.320 0.006 0.000 0.200 343 K C 1.237 177.808 176.600 -0.047 0.000 1.054 343 K CA 0.444 56.688 56.287 -0.072 0.000 1.065 343 K CB 0.457 32.850 32.500 -0.178 0.000 0.886 343 K HN 0.463 nan 8.250 nan 0.000 0.546 344 G N 0.288 109.008 108.800 -0.133 0.000 2.525 344 G HA2 -0.294 3.670 3.960 0.006 0.000 0.248 344 G HA3 -0.294 3.670 3.960 0.006 0.000 0.248 344 G C -0.258 174.589 174.900 -0.089 0.000 1.238 344 G CA -0.135 44.910 45.100 -0.093 0.000 0.926 344 G HN 0.190 nan 8.290 nan 0.000 0.574 345 S N -0.440 115.232 115.700 -0.046 0.000 2.549 345 S HA 0.310 4.783 4.470 0.006 0.000 0.283 345 S C 1.630 176.229 174.600 -0.001 0.000 1.320 345 S CA 0.408 58.582 58.200 -0.043 0.000 1.058 345 S CB 0.951 64.131 63.200 -0.034 0.000 0.882 345 S HN 1.597 nan 8.310 nan 0.000 0.498 346 L N 6.053 127.259 121.223 -0.029 0.000 2.042 346 L HA -0.022 4.321 4.340 0.006 0.000 0.210 346 L C 1.976 178.902 176.870 0.093 0.000 1.076 346 L CA 1.804 56.656 54.840 0.020 0.000 0.749 346 L CB -0.909 41.142 42.059 -0.014 0.000 0.893 346 L HN 0.807 nan 8.230 nan 0.000 0.432 347 L N -0.392 120.860 121.223 0.048 0.000 2.012 347 L HA -0.224 4.119 4.340 0.006 0.000 0.210 347 L C 2.054 178.963 176.870 0.065 0.000 1.073 347 L CA 2.042 56.915 54.840 0.055 0.000 0.748 347 L CB -0.949 41.121 42.059 0.019 0.000 0.891 347 L HN 0.323 nan 8.230 nan 0.000 0.431 348 D N -1.155 119.281 120.400 0.060 0.000 2.117 348 D HA -0.217 4.427 4.640 0.006 0.000 0.198 348 D C 2.024 178.381 176.300 0.094 0.000 0.982 348 D CA 1.384 55.417 54.000 0.056 0.000 0.828 348 D CB -0.375 40.449 40.800 0.039 0.000 0.967 348 D HN 0.364 nan 8.370 nan 0.000 0.464 349 F N 0.929 120.866 119.950 -0.022 0.000 2.095 349 F HA -0.190 4.341 4.527 0.007 0.000 0.298 349 F C 2.050 177.845 175.800 -0.009 0.000 1.104 349 F CA 0.920 58.910 58.000 -0.015 0.000 1.232 349 F CB -0.156 38.834 39.000 -0.018 0.000 0.987 349 F HN -0.113 nan 8.300 nan 0.000 0.475 350 L N 0.473 121.798 121.223 0.171 0.000 2.083 350 L HA -0.195 4.148 4.340 0.006 0.000 0.209 350 L C 2.202 179.065 176.870 -0.012 0.000 1.083 350 L CA 1.791 56.674 54.840 0.071 0.000 0.752 350 L CB -0.973 41.147 42.059 0.101 0.000 0.899 350 L HN 0.101 nan 8.230 nan 0.000 0.433 351 K N -1.423 118.975 120.400 -0.004 0.000 2.305 351 K HA 0.100 4.423 4.320 0.006 0.000 0.199 351 K C 1.183 177.749 176.600 -0.056 0.000 1.047 351 K CA 0.431 56.706 56.287 -0.020 0.000 0.976 351 K CB -0.011 32.491 32.500 0.003 0.000 0.765 351 K HN 0.384 nan 8.250 nan 0.000 0.474 352 G N 0.136 108.883 108.800 -0.088 0.000 2.531 352 G HA2 0.002 3.965 3.960 0.006 0.000 0.281 352 G HA3 0.002 3.965 3.960 0.006 0.000 0.281 352 G C 0.111 174.915 174.900 -0.160 0.000 1.382 352 G CA -0.393 44.640 45.100 -0.111 0.000 1.045 352 G HN 0.064 nan 8.290 nan 0.000 0.533 353 E N -1.217 118.897 120.200 -0.143 0.000 2.333 353 E HA -0.130 4.223 4.350 0.006 0.000 0.198 353 E C 2.105 178.601 176.600 -0.172 0.000 1.007 353 E CA 0.667 56.987 56.400 -0.134 0.000 0.845 353 E CB -0.030 29.628 29.700 -0.070 0.000 0.766 353 E HN 0.362 nan 8.360 nan 0.000 0.507 354 M N -0.993 118.435 119.600 -0.287 0.000 2.506 354 M HA 0.101 4.585 4.480 0.006 0.000 0.260 354 M C 1.701 177.794 176.300 -0.345 0.000 1.104 354 M CA 0.827 55.897 55.300 -0.382 0.000 1.112 354 M CB 0.373 32.450 32.600 -0.872 0.000 1.401 354 M HN 0.030 nan 8.290 nan 0.000 0.473 355 G N -0.234 108.382 108.800 -0.307 0.000 2.511 355 G HA2 -0.136 3.827 3.960 0.006 0.000 0.217 355 G HA3 -0.136 3.827 3.960 0.006 0.000 0.217 355 G C 1.550 176.341 174.900 -0.182 0.000 1.133 355 G CA 0.410 45.396 45.100 -0.190 0.000 0.792 355 G HN 0.465 nan 8.290 nan 0.000 0.539 356 K N -0.504 119.715 120.400 -0.302 0.000 2.074 356 K HA -0.130 4.194 4.320 0.006 0.000 0.209 356 K C 1.722 178.045 176.600 -0.463 0.000 1.048 356 K CA 1.452 57.444 56.287 -0.492 0.000 0.926 356 K CB -0.268 31.695 32.500 -0.895 0.000 0.713 356 K HN 0.540 nan 8.250 nan 0.000 0.444 357 Y N 0.313 120.590 120.300 -0.038 0.000 2.458 357 Y HA 0.183 4.737 4.550 0.006 0.000 0.256 357 Y C 0.312 176.215 175.900 0.006 0.000 1.159 357 Y CA -0.755 57.336 58.100 -0.015 0.000 1.261 357 Y CB 0.311 38.760 38.460 -0.019 0.000 1.119 357 Y HN -0.142 nan 8.280 nan 0.000 0.524 358 L N 2.172 123.456 121.223 0.101 0.000 2.416 358 L HA 0.199 4.543 4.340 0.006 0.000 0.272 358 L C 0.242 177.165 176.870 0.089 0.000 1.161 358 L CA 0.031 54.930 54.840 0.098 0.000 0.845 358 L CB 0.282 42.398 42.059 0.095 0.000 1.119 358 L HN 0.097 nan 8.230 nan 0.000 0.464 359 R N 1.798 122.354 120.500 0.094 0.000 2.950 359 R HA 0.361 4.704 4.340 0.006 0.000 0.253 359 R C 0.930 177.280 176.300 0.084 0.000 1.168 359 R CA -1.000 55.166 56.100 0.111 0.000 1.014 359 R CB 0.828 31.216 30.300 0.146 0.000 1.228 359 R HN 0.548 nan 8.270 nan 0.000 0.487 360 L N 1.509 122.796 121.223 0.107 0.000 2.021 360 L HA -0.189 4.155 4.340 0.006 0.000 0.215 360 L C -0.755 176.145 176.870 0.050 0.000 1.074 360 L CA 2.394 57.280 54.840 0.076 0.000 0.760 360 L CB -1.136 40.963 42.059 0.066 0.000 0.889 360 L HN 0.370 nan 8.230 nan 0.000 0.433 361 P HA -0.181 nan 4.420 nan 0.000 0.215 361 P C 1.325 178.582 177.300 -0.072 0.000 1.153 361 P CA 1.284 64.162 63.100 -0.371 0.000 0.853 361 P CB 0.081 31.450 31.700 -0.553 0.000 0.788 362 Q N -0.836 118.950 119.800 -0.024 0.000 2.079 362 Q HA -0.058 4.286 4.340 0.006 0.000 0.200 362 Q C 2.184 178.218 176.000 0.056 0.000 0.974 362 Q CA 1.251 57.072 55.803 0.030 0.000 0.840 362 Q CB -1.123 27.651 28.738 0.059 0.000 0.898 362 Q HN 0.234 nan 8.270 nan 0.000 0.430 363 L N -0.676 120.584 121.223 0.061 0.000 2.093 363 L HA -0.127 4.216 4.340 0.006 0.000 0.208 363 L C 2.091 178.987 176.870 0.043 0.000 1.085 363 L CA 0.599 55.472 54.840 0.056 0.000 0.755 363 L CB -0.375 41.713 42.059 0.048 0.000 0.904 363 L HN 0.096 nan 8.230 nan 0.000 0.435 364 V N -0.027 119.926 119.914 0.064 0.000 2.427 364 V HA -0.288 3.836 4.120 0.006 0.000 0.248 364 V C 2.140 178.286 176.094 0.087 0.000 1.051 364 V CA 2.037 64.362 62.300 0.042 0.000 1.048 364 V CB -0.396 31.453 31.823 0.043 0.000 0.666 364 V HN 0.493 nan 8.190 nan 0.000 0.456 365 D N -0.226 120.238 120.400 0.107 0.000 2.117 365 D HA -0.208 4.435 4.640 0.006 0.000 0.197 365 D C 2.161 178.503 176.300 0.070 0.000 0.987 365 D CA 1.641 55.693 54.000 0.087 0.000 0.829 365 D CB -0.110 40.728 40.800 0.064 0.000 0.961 365 D HN 0.383 nan 8.370 nan 0.000 0.460 366 M N 0.104 119.739 119.600 0.058 0.000 2.086 366 M HA -0.088 4.395 4.480 0.006 0.000 0.261 366 M C 2.446 178.793 176.300 0.078 0.000 1.067 366 M CA 1.535 56.862 55.300 0.046 0.000 1.116 366 M CB -0.346 32.271 32.600 0.029 0.000 1.348 366 M HN 0.110 nan 8.290 nan 0.000 0.407 367 A N 0.646 123.519 122.820 0.088 0.000 1.917 367 A HA -0.130 4.194 4.320 0.006 0.000 0.219 367 A C 2.399 180.155 177.584 0.287 0.000 1.182 367 A CA 2.173 54.313 52.037 0.172 0.000 0.633 367 A CB -1.041 18.017 19.000 0.098 0.000 0.819 367 A HN 0.522 nan 8.150 nan 0.000 0.448 368 A N -0.907 122.023 122.820 0.184 0.000 1.930 368 A HA -0.183 4.141 4.320 0.006 0.000 0.217 368 A C 2.109 179.766 177.584 0.122 0.000 1.175 368 A CA 1.617 53.746 52.037 0.154 0.000 0.627 368 A CB -0.504 18.564 19.000 0.113 0.000 0.815 368 A HN 0.681 nan 8.150 nan 0.000 0.443 369 Q N -0.454 119.409 119.800 0.105 0.000 2.079 369 Q HA -0.073 4.270 4.340 0.006 0.000 0.200 369 Q C 1.996 178.047 176.000 0.085 0.000 0.974 369 Q CA 1.509 57.362 55.803 0.083 0.000 0.840 369 Q CB -0.334 28.437 28.738 0.055 0.000 0.898 369 Q HN 0.749 nan 8.270 nan 0.000 0.430 370 I N 0.823 121.463 120.570 0.117 0.000 2.226 370 I HA -0.272 3.902 4.170 0.006 0.000 0.245 370 I C 2.464 178.610 176.117 0.049 0.000 1.100 370 I CA 0.981 62.353 61.300 0.120 0.000 1.374 370 I CB -0.486 37.648 38.000 0.224 0.000 1.057 370 I HN 0.149 nan 8.210 nan 0.000 0.413 371 A N -0.119 122.752 122.820 0.084 0.000 1.940 371 A HA -0.257 4.066 4.320 0.006 0.000 0.219 371 A C 2.502 180.025 177.584 -0.103 0.000 1.176 371 A CA 2.286 54.242 52.037 -0.135 0.000 0.631 371 A CB -0.819 18.134 19.000 -0.078 0.000 0.814 371 A HN 0.404 nan 8.150 nan 0.000 0.446 372 S N -0.737 114.957 115.700 -0.010 0.000 2.356 372 S HA -0.052 4.421 4.470 0.006 0.000 0.223 372 S C 2.046 176.584 174.600 -0.104 0.000 1.032 372 S CA 1.798 60.007 58.200 0.016 0.000 1.005 372 S CB -0.681 62.587 63.200 0.113 0.000 0.867 372 S HN 0.712 nan 8.310 nan 0.000 0.449 373 G N 1.445 110.186 108.800 -0.098 0.000 2.421 373 G HA2 -0.158 3.805 3.960 0.006 0.000 0.216 373 G HA3 -0.158 3.805 3.960 0.006 0.000 0.216 373 G C 1.429 176.194 174.900 -0.225 0.000 1.171 373 G CA 0.995 45.989 45.100 -0.175 0.000 0.775 373 G HN 0.421 nan 8.290 nan 0.000 0.543 374 M N 1.252 120.631 119.600 -0.369 0.000 2.296 374 M HA 0.109 4.593 4.480 0.006 0.000 0.265 374 M C 2.914 178.910 176.300 -0.508 0.000 1.064 374 M CA 0.870 55.748 55.300 -0.703 0.000 1.109 374 M CB -1.179 30.392 32.600 -1.716 0.000 1.396 374 M HN 0.324 nan 8.290 nan 0.000 0.430 375 A N -0.827 121.839 122.820 -0.257 0.000 1.933 375 A HA -0.214 4.109 4.320 0.006 0.000 0.218 375 A C 2.148 179.716 177.584 -0.026 0.000 1.175 375 A CA 1.332 53.358 52.037 -0.018 0.000 0.628 375 A CB -1.042 17.980 19.000 0.037 0.000 0.814 375 A HN 0.501 nan 8.150 nan 0.000 0.444 376 Y N 0.675 120.824 120.300 -0.251 0.000 2.114 376 Y HA -0.191 4.362 4.550 0.004 0.000 0.284 376 Y C 2.315 178.150 175.900 -0.109 0.000 1.143 376 Y CA 2.023 59.982 58.100 -0.236 0.000 1.135 376 Y CB -0.509 37.622 38.460 -0.548 0.000 0.980 376 Y HN 0.049 nan 8.280 nan 0.000 0.499 377 V N 0.989 120.826 119.914 -0.129 0.000 2.324 377 V HA -0.364 3.760 4.120 0.006 0.000 0.250 377 V C 2.394 178.466 176.094 -0.037 0.000 1.060 377 V CA 2.361 64.606 62.300 -0.092 0.000 1.042 377 V CB -0.811 31.046 31.823 0.057 0.000 0.650 377 V HN 0.543 nan 8.190 nan 0.000 0.450 378 E N 0.078 120.281 120.200 0.006 0.000 2.058 378 E HA -0.263 4.091 4.350 0.006 0.000 0.194 378 E C 2.467 179.076 176.600 0.015 0.000 0.997 378 E CA 1.518 57.970 56.400 0.086 0.000 0.801 378 E CB -0.121 29.688 29.700 0.181 0.000 0.746 378 E HN 0.497 nan 8.360 nan 0.000 0.450 379 R N -0.621 119.846 120.500 -0.055 0.000 2.152 379 R HA -0.068 4.276 4.340 0.006 0.000 0.232 379 R C 1.909 178.147 176.300 -0.104 0.000 1.117 379 R CA 1.090 57.148 56.100 -0.070 0.000 0.981 379 R CB -0.037 30.216 30.300 -0.078 0.000 0.870 379 R HN 0.325 nan 8.270 nan 0.000 0.451 380 M N -0.103 119.389 119.600 -0.180 0.000 2.495 380 M HA 0.051 4.534 4.480 0.006 0.000 0.237 380 M C -0.235 176.122 176.300 0.095 0.000 1.131 380 M CA 0.478 55.718 55.300 -0.101 0.000 1.032 380 M CB -0.665 31.762 32.600 -0.288 0.000 1.513 380 M HN 0.130 nan 8.290 nan 0.000 0.488 381 N N -0.350 118.380 118.700 0.050 0.000 2.758 381 N HA -0.223 4.520 4.740 0.006 0.000 0.248 381 N C -1.099 174.390 175.510 -0.035 0.000 1.076 381 N CA 0.394 53.453 53.050 0.016 0.000 0.696 381 N CB -1.404 37.063 38.487 -0.032 0.000 0.979 381 N HN 0.346 nan 8.380 nan 0.000 0.550 382 Y N -0.845 119.446 120.300 -0.015 0.000 2.568 382 Y HA 0.710 5.264 4.550 0.006 0.000 0.327 382 Y C 0.610 176.555 175.900 0.076 0.000 1.163 382 Y CA -0.887 57.224 58.100 0.019 0.000 1.219 382 Y CB 1.323 39.785 38.460 0.003 0.000 1.308 382 Y HN -0.168 nan 8.280 nan 0.000 0.503 383 V N 0.872 120.936 119.914 0.251 0.000 2.735 383 V HA 0.180 4.303 4.120 0.006 0.000 0.310 383 V C 0.336 176.597 176.094 0.277 0.000 1.061 383 V CA -0.785 61.665 62.300 0.250 0.000 0.913 383 V CB 1.587 33.523 31.823 0.188 0.000 1.005 383 V HN 0.899 nan 8.190 nan 0.000 0.428 384 H N 3.324 122.522 119.070 0.213 0.000 2.370 384 H HA 0.147 4.706 4.556 0.005 0.000 0.304 384 H C 1.461 176.870 175.328 0.135 0.000 1.055 384 H CA 1.777 57.933 56.048 0.180 0.000 1.373 384 H CB 0.450 30.289 29.762 0.128 0.000 1.423 384 H HN 0.758 nan 8.280 nan 0.000 0.533 385 R N -0.892 119.805 120.500 0.329 0.000 3.590 385 R HA -0.161 4.183 4.340 0.006 0.000 0.463 385 R C -0.360 176.181 176.300 0.403 0.000 0.657 385 R CA 1.369 57.628 56.100 0.266 0.000 1.512 385 R CB -1.464 28.807 30.300 -0.049 0.000 2.154 385 R HN 0.303 nan 8.270 nan 0.000 0.409 386 D N 0.568 121.259 120.400 0.486 0.000 2.895 386 D HA 0.175 4.818 4.640 0.006 0.000 0.350 386 D C -1.103 175.348 176.300 0.252 0.000 1.389 386 D CA -0.354 53.856 54.000 0.350 0.000 0.812 386 D CB 0.335 41.245 40.800 0.183 0.000 1.164 386 D HN 0.010 nan 8.370 nan 0.000 0.455 387 L N 2.517 123.864 121.223 0.206 0.000 2.315 387 L HA 0.432 4.776 4.340 0.006 0.000 0.283 387 L C -0.012 176.909 176.870 0.086 0.000 1.089 387 L CA 0.444 55.275 54.840 -0.015 0.000 0.833 387 L CB -0.124 41.972 42.059 0.061 0.000 1.170 387 L HN 0.227 nan 8.230 nan 0.000 0.442 388 R N 3.698 124.167 120.500 -0.052 0.000 2.741 388 R HA 0.586 4.929 4.340 0.006 0.000 0.276 388 R C -0.113 176.139 176.300 -0.080 0.000 1.028 388 R CA -0.328 55.722 56.100 -0.083 0.000 0.865 388 R CB 0.401 30.300 30.300 -0.668 0.000 1.268 388 R HN 0.354 nan 8.270 nan 0.000 0.475 389 A N 0.826 123.650 122.820 0.006 0.000 1.972 389 A HA -0.054 4.269 4.320 0.006 0.000 0.219 389 A C 2.070 179.617 177.584 -0.061 0.000 1.169 389 A CA 2.016 54.054 52.037 0.003 0.000 0.635 389 A CB -0.770 18.276 19.000 0.076 0.000 0.810 389 A HN 0.837 nan 8.150 nan 0.000 0.446 390 A N -0.468 122.276 122.820 -0.128 0.000 2.121 390 A HA -0.068 4.255 4.320 0.006 0.000 0.218 390 A C 1.419 178.915 177.584 -0.147 0.000 1.154 390 A CA 1.322 53.274 52.037 -0.142 0.000 0.679 390 A CB -0.280 18.602 19.000 -0.197 0.000 0.795 390 A HN 0.482 nan 8.150 nan 0.000 0.458 391 N N -0.165 118.441 118.700 -0.156 0.000 2.234 391 N HA 0.209 4.952 4.740 0.006 0.000 0.227 391 N C -0.602 174.813 175.510 -0.159 0.000 1.151 391 N CA 0.073 53.031 53.050 -0.154 0.000 0.865 391 N CB 0.638 39.041 38.487 -0.139 0.000 1.066 391 N HN 0.250 nan 8.380 nan 0.000 0.515 392 I N 1.395 121.891 120.570 -0.124 0.000 2.412 392 I HA 0.369 4.542 4.170 0.006 0.000 0.296 392 I C 0.232 176.285 176.117 -0.107 0.000 0.987 392 I CA -0.580 60.655 61.300 -0.108 0.000 1.180 392 I CB 1.570 39.525 38.000 -0.074 0.000 1.340 392 I HN -0.222 nan 8.210 nan 0.000 0.455 393 L N 5.651 126.807 121.223 -0.113 0.000 2.334 393 L HA 0.615 4.959 4.340 0.006 0.000 0.276 393 L C -0.475 176.295 176.870 -0.166 0.000 1.014 393 L CA -0.911 53.848 54.840 -0.134 0.000 0.815 393 L CB 2.304 44.287 42.059 -0.128 0.000 1.268 393 L HN 0.223 nan 8.230 nan 0.000 0.428 394 V N 1.602 121.379 119.914 -0.227 0.000 2.513 394 V HA 0.709 4.832 4.120 0.006 0.000 0.299 394 V C 0.523 176.448 176.094 -0.280 0.000 1.035 394 V CA -0.361 61.750 62.300 -0.314 0.000 0.889 394 V CB 1.524 32.991 31.823 -0.593 0.000 0.988 394 V HN 0.917 nan 8.190 nan 0.000 0.440 395 G N 2.094 110.755 108.800 -0.232 0.000 2.990 395 G HA2 0.560 4.524 3.960 0.006 0.000 0.208 395 G HA3 0.560 4.524 3.960 0.006 0.000 0.208 395 G C -0.674 174.141 174.900 -0.141 0.000 1.334 395 G CA -0.467 44.526 45.100 -0.177 0.000 1.024 395 G HN 0.595 nan 8.290 nan 0.000 0.574 396 E N -0.419 119.737 120.200 -0.074 0.000 2.398 396 E HA 0.204 4.558 4.350 0.006 0.000 0.263 396 E C 0.613 177.193 176.600 -0.033 0.000 1.046 396 E CA 0.420 56.802 56.400 -0.031 0.000 0.908 396 E CB 0.439 30.140 29.700 0.002 0.000 0.963 396 E HN 0.514 nan 8.360 nan 0.000 0.431 397 N N 2.758 121.453 118.700 -0.008 0.000 2.776 397 N HA -0.204 4.540 4.740 0.006 0.000 0.249 397 N C -0.689 174.810 175.510 -0.018 0.000 1.111 397 N CA 0.822 53.872 53.050 -0.000 0.000 0.711 397 N CB -1.041 37.446 38.487 0.001 0.000 1.065 397 N HN 0.477 nan 8.380 nan 0.000 0.556 398 L N -3.191 118.000 121.223 -0.052 0.000 4.291 398 L HA -0.208 4.136 4.340 0.006 0.000 0.413 398 L C -0.174 176.636 176.870 -0.099 0.000 1.162 398 L CA 0.929 55.714 54.840 -0.091 0.000 0.961 398 L CB -2.223 39.832 42.059 -0.007 0.000 2.095 398 L HN 0.227 nan 8.230 nan 0.000 0.838 399 V N -0.185 119.671 119.914 -0.096 0.000 2.485 399 V HA 0.041 4.165 4.120 0.006 0.000 0.287 399 V C 0.972 177.000 176.094 -0.109 0.000 1.022 399 V CA 0.030 62.285 62.300 -0.077 0.000 1.067 399 V CB 0.771 32.558 31.823 -0.059 0.000 0.967 399 V HN 0.454 nan 8.190 nan 0.000 0.479 400 C N 6.638 125.894 119.300 -0.074 0.000 2.351 400 C HA 0.593 5.056 4.460 0.006 0.000 0.326 400 C C 0.241 175.209 174.990 -0.037 0.000 1.272 400 C CA -1.161 57.810 59.018 -0.077 0.000 1.650 400 C CB 0.588 28.295 27.740 -0.055 0.000 2.257 400 C HN 0.842 nan 8.230 nan 0.000 0.505 401 K N 1.773 122.145 120.400 -0.047 0.000 2.371 401 K HA 0.578 4.902 4.320 0.006 0.000 0.251 401 K C -0.715 175.872 176.600 -0.022 0.000 0.934 401 K CA -0.566 55.716 56.287 -0.008 0.000 0.798 401 K CB 2.323 34.824 32.500 0.001 0.000 1.204 401 K HN 0.541 nan 8.250 nan 0.000 0.427 402 V N 1.515 121.433 119.914 0.006 0.000 2.555 402 V HA 0.603 4.727 4.120 0.006 0.000 0.286 402 V C -0.324 175.717 176.094 -0.088 0.000 1.044 402 V CA 0.248 62.502 62.300 -0.076 0.000 1.026 402 V CB 0.601 32.347 31.823 -0.129 0.000 0.981 402 V HN 0.921 nan 8.190 nan 0.000 0.480 403 A N 3.997 126.663 122.820 -0.257 0.000 2.464 403 A HA 0.696 5.020 4.320 0.006 0.000 0.268 403 A C 0.006 177.271 177.584 -0.532 0.000 1.244 403 A CA -0.055 51.810 52.037 -0.287 0.000 0.871 403 A CB 0.704 19.627 19.000 -0.128 0.000 1.400 403 A HN 1.145 nan 8.150 nan 0.000 0.455 404 D N -1.012 119.188 120.400 -0.334 0.000 2.956 404 D HA -0.137 4.507 4.640 0.006 0.000 0.240 404 D C -0.639 175.411 176.300 -0.417 0.000 1.141 404 D CA 0.776 54.627 54.000 -0.247 0.000 0.820 404 D CB -1.010 39.701 40.800 -0.148 0.000 0.988 404 D HN 0.440 nan 8.370 nan 0.000 0.417 405 F N -0.121 119.752 119.950 -0.128 0.000 2.664 405 F HA 0.208 4.739 4.527 0.007 0.000 0.301 405 F C 2.438 178.109 175.800 -0.214 0.000 1.126 405 F CA 0.170 58.015 58.000 -0.258 0.000 1.373 405 F CB 0.298 39.195 39.000 -0.173 0.000 1.042 405 F HN 0.297 nan 8.300 nan 0.000 0.535 406 G N 0.610 109.369 108.800 -0.069 0.000 2.503 406 G HA2 -0.240 3.724 3.960 0.006 0.000 0.221 406 G HA3 -0.240 3.724 3.960 0.006 0.000 0.221 406 G C 1.496 176.363 174.900 -0.054 0.000 1.131 406 G CA 0.913 45.980 45.100 -0.055 0.000 0.756 406 G HN 0.438 nan 8.290 nan 0.000 0.572 407 L N 0.398 121.567 121.223 -0.091 0.000 2.640 407 L HA 0.402 4.745 4.340 0.006 0.000 0.230 407 L C 1.560 178.399 176.870 -0.052 0.000 1.123 407 L CA -0.356 54.450 54.840 -0.056 0.000 0.900 407 L CB 0.190 42.238 42.059 -0.018 0.000 1.146 407 L HN 0.199 nan 8.230 nan 0.000 0.484 408 A N 1.907 124.694 122.820 -0.055 0.000 2.477 408 A HA 0.486 4.809 4.320 0.006 0.000 0.246 408 A C 0.263 177.931 177.584 0.141 0.000 1.078 408 A CA 0.028 52.100 52.037 0.059 0.000 0.770 408 A CB 0.098 19.186 19.000 0.148 0.000 1.011 408 A HN 0.488 nan 8.150 nan 0.000 0.494 409 R N 1.440 122.031 120.500 0.151 0.000 2.781 409 R HA 0.711 5.054 4.340 0.006 0.000 0.269 409 R C -1.477 174.684 176.300 -0.231 0.000 1.025 409 R CA -0.993 55.129 56.100 0.036 0.000 0.914 409 R CB 0.875 31.157 30.300 -0.031 0.000 1.236 409 R HN 0.524 nan 8.270 nan 0.000 0.465 410 L N 1.917 122.813 121.223 -0.545 0.000 2.331 410 L HA 0.375 4.719 4.340 0.006 0.000 0.278 410 L C -0.383 176.283 176.870 -0.340 0.000 1.106 410 L CA -0.296 54.053 54.840 -0.820 0.000 0.824 410 L CB 0.764 42.374 42.059 -0.749 0.000 1.142 410 L HN 0.601 nan 8.230 nan 0.000 0.443 411 I N 5.134 125.553 120.570 -0.251 0.000 2.349 411 I HA 0.098 4.272 4.170 0.006 0.000 0.302 411 I C 0.661 176.713 176.117 -0.107 0.000 1.180 411 I CA -0.113 61.121 61.300 -0.109 0.000 1.405 411 I CB -0.717 37.258 38.000 -0.040 0.000 1.474 411 I HN 0.682 nan 8.210 nan 0.000 0.632 422 A N -2.128 120.734 122.820 0.070 0.000 1.570 422 A HA 0.673 4.996 4.320 0.006 0.000 0.212 422 A C 0.204 177.856 177.584 0.113 0.000 1.855 422 A CA 0.856 52.939 52.037 0.076 0.000 1.415 422 A CB 0.711 19.708 19.000 -0.003 0.000 1.376 422 A HN 0.422 nan 8.150 nan 0.000 0.370 423 K N -0.306 120.071 120.400 -0.039 0.000 2.525 423 K HA 0.672 4.995 4.320 0.006 0.000 0.254 423 K C -2.292 174.208 176.600 -0.167 0.000 0.934 423 K CA -0.203 56.103 56.287 0.033 0.000 0.802 423 K CB 1.784 34.289 32.500 0.009 0.000 1.295 423 K HN 0.204 nan 8.250 nan 0.000 0.433 424 F N 2.236 122.245 119.950 0.098 0.000 2.547 424 F HA 0.326 4.857 4.527 0.006 0.000 0.316 424 F C -1.776 174.102 175.800 0.131 0.000 1.121 424 F CA -2.068 56.016 58.000 0.139 0.000 0.911 424 F CB 1.692 40.839 39.000 0.244 0.000 1.179 424 F HN 0.198 nan 8.300 nan 0.000 0.443 425 P HA 0.042 nan 4.420 nan 0.000 0.250 425 P C 0.946 178.445 177.300 0.332 0.000 1.198 425 P CA 0.431 63.709 63.100 0.296 0.000 1.118 425 P CB -0.094 31.797 31.700 0.319 0.000 1.208 426 I N 2.291 122.982 120.570 0.201 0.000 2.227 426 I HA -0.346 3.827 4.170 0.006 0.000 0.250 426 I C 2.088 178.259 176.117 0.091 0.000 1.087 426 I CA 1.861 63.213 61.300 0.087 0.000 1.352 426 I CB -0.652 37.345 38.000 -0.006 0.000 1.043 426 I HN 0.299 nan 8.210 nan 0.000 0.425 427 K N -1.132 119.381 120.400 0.188 0.000 2.217 427 K HA -0.115 4.208 4.320 0.006 0.000 0.202 427 K C 1.691 178.338 176.600 0.078 0.000 1.051 427 K CA 1.069 57.392 56.287 0.061 0.000 0.952 427 K CB -0.092 32.377 32.500 -0.051 0.000 0.736 427 K HN 0.462 nan 8.250 nan 0.000 0.453 428 W N 1.136 122.586 121.300 0.251 0.000 3.058 428 W HA 0.117 4.780 4.660 0.005 0.000 0.306 428 W C 0.011 176.731 176.519 0.335 0.000 1.188 428 W CA -0.064 57.473 57.345 0.320 0.000 1.651 428 W CB 0.570 30.186 29.460 0.261 0.000 1.051 428 W HN -0.189 nan 8.180 nan 0.000 0.592 429 T N 1.529 116.305 114.554 0.370 0.000 2.799 429 T HA 0.490 4.843 4.350 0.006 0.000 0.286 429 T C 0.327 174.826 174.700 -0.335 0.000 0.973 429 T CA -0.357 61.826 62.100 0.139 0.000 1.035 429 T CB 2.009 70.968 68.868 0.152 0.000 0.932 429 T HN -0.020 nan 8.240 nan 0.000 0.469 430 A N 5.670 128.153 122.820 -0.562 0.000 2.540 430 A HA 0.297 4.620 4.320 0.006 0.000 0.239 430 A C -0.684 176.384 177.584 -0.860 0.000 1.061 430 A CA -1.079 50.248 52.037 -1.185 0.000 0.758 430 A CB -0.047 18.617 19.000 -0.560 0.000 0.991 430 A HN 0.578 nan 8.150 nan 0.000 0.502 431 P HA -0.221 nan 4.420 nan 0.000 0.218 431 P C 1.063 178.075 177.300 -0.481 0.000 1.148 431 P CA 1.611 64.359 63.100 -0.585 0.000 0.822 431 P CB 0.119 31.527 31.700 -0.486 0.000 0.784 432 E N 0.525 120.480 120.200 -0.409 0.000 2.208 432 E HA -0.075 4.278 4.350 0.006 0.000 0.193 432 E C 1.836 178.210 176.600 -0.377 0.000 0.988 432 E CA 1.228 57.479 56.400 -0.249 0.000 0.828 432 E CB -0.973 28.675 29.700 -0.088 0.000 0.763 432 E HN 0.174 nan 8.360 nan 0.000 0.478 433 A N 1.638 124.112 122.820 -0.577 0.000 1.935 433 A HA 0.305 4.628 4.320 0.006 0.000 0.214 433 A C 2.450 179.543 177.584 -0.818 0.000 1.178 433 A CA 1.409 52.851 52.037 -0.991 0.000 0.640 433 A CB -0.466 17.646 19.000 -1.481 0.000 0.825 433 A HN 0.365 nan 8.150 nan 0.000 0.447 434 A N -0.415 122.079 122.820 -0.543 0.000 1.929 434 A HA 0.092 4.416 4.320 0.006 0.000 0.216 434 A C 2.139 179.518 177.584 -0.343 0.000 1.176 434 A CA 1.327 53.171 52.037 -0.322 0.000 0.628 434 A CB -0.448 18.410 19.000 -0.237 0.000 0.816 434 A HN 0.428 nan 8.150 nan 0.000 0.444 435 L N -2.510 118.392 121.223 -0.535 0.000 2.049 435 L HA -0.065 4.278 4.340 0.006 0.000 0.203 435 L C 1.644 178.066 176.870 -0.746 0.000 1.074 435 L CA 1.116 55.470 54.840 -0.811 0.000 0.749 435 L CB -0.150 41.062 42.059 -1.410 0.000 0.907 435 L HN 0.545 nan 8.230 nan 0.000 0.439 436 Y N -1.430 118.776 120.300 -0.157 0.000 2.588 436 Y HA 0.427 4.981 4.550 0.006 0.000 0.247 436 Y C 1.445 177.271 175.900 -0.122 0.000 1.157 436 Y CA -0.193 57.837 58.100 -0.117 0.000 1.215 436 Y CB 0.162 38.560 38.460 -0.104 0.000 1.245 436 Y HN 0.129 nan 8.280 nan 0.000 0.534 437 G N 1.391 110.116 108.800 -0.125 0.000 2.153 437 G HA2 -0.342 3.622 3.960 0.006 0.000 0.252 437 G HA3 -0.342 3.622 3.960 0.006 0.000 0.252 437 G C 0.317 175.145 174.900 -0.120 0.000 0.994 437 G CA -0.263 44.777 45.100 -0.100 0.000 0.698 437 G HN 0.385 nan 8.290 nan 0.000 0.521 438 R N -0.132 120.228 120.500 -0.233 0.000 2.893 438 R HA 0.381 4.725 4.340 0.006 0.000 0.243 438 R C -0.434 175.705 176.300 -0.269 0.000 1.481 438 R CA -0.220 55.792 56.100 -0.147 0.000 1.250 438 R CB -0.179 30.076 30.300 -0.075 0.000 1.213 438 R HN 0.246 nan 8.270 nan 0.000 0.609 439 F N 1.336 121.246 119.950 -0.065 0.000 2.404 439 F HA 0.175 4.705 4.527 0.006 0.000 0.358 439 F C 1.136 176.934 175.800 -0.003 0.000 1.120 439 F CA -0.073 57.894 58.000 -0.056 0.000 1.144 439 F CB 1.241 40.184 39.000 -0.094 0.000 1.133 439 F HN 0.302 nan 8.300 nan 0.000 0.495 440 T N 0.049 114.707 114.554 0.172 0.000 2.831 440 T HA 0.340 4.693 4.350 0.006 0.000 0.287 440 T C 0.637 175.449 174.700 0.187 0.000 1.070 440 T CA -0.720 61.464 62.100 0.139 0.000 1.010 440 T CB 1.370 70.285 68.868 0.078 0.000 1.264 440 T HN 0.357 nan 8.240 nan 0.000 0.532 441 I N 0.747 121.420 120.570 0.171 0.000 2.454 441 I HA -0.028 4.146 4.170 0.006 0.000 0.254 441 I C 1.979 178.221 176.117 0.208 0.000 1.156 441 I CA 1.450 62.891 61.300 0.236 0.000 1.433 441 I CB -0.421 37.714 38.000 0.225 0.000 1.082 441 I HN 0.498 nan 8.210 nan 0.000 0.432 442 K N 0.359 120.833 120.400 0.123 0.000 2.148 442 K HA -0.043 4.281 4.320 0.006 0.000 0.204 442 K C 2.295 178.999 176.600 0.174 0.000 1.050 442 K CA 1.408 57.748 56.287 0.089 0.000 0.942 442 K CB -0.772 31.763 32.500 0.057 0.000 0.724 442 K HN 0.563 nan 8.250 nan 0.000 0.446 443 S N 1.150 116.958 115.700 0.179 0.000 2.402 443 S HA -0.120 4.354 4.470 0.006 0.000 0.229 443 S C 1.496 176.313 174.600 0.362 0.000 1.021 443 S CA 1.092 59.416 58.200 0.207 0.000 0.974 443 S CB -0.139 63.095 63.200 0.056 0.000 0.800 443 S HN 0.116 nan 8.310 nan 0.000 0.484 444 D N 1.432 122.066 120.400 0.390 0.000 2.178 444 D HA 0.018 4.662 4.640 0.006 0.000 0.202 444 D C 2.013 178.661 176.300 0.580 0.000 0.974 444 D CA 0.641 54.946 54.000 0.508 0.000 0.841 444 D CB -0.356 40.770 40.800 0.544 0.000 0.953 444 D HN 0.327 nan 8.370 nan 0.000 0.478 445 V N 0.683 120.776 119.914 0.299 0.000 2.358 445 V HA -0.189 3.935 4.120 0.006 0.000 0.246 445 V C 2.186 178.444 176.094 0.274 0.000 1.047 445 V CA 1.171 63.475 62.300 0.006 0.000 1.035 445 V CB -0.472 31.160 31.823 -0.318 0.000 0.658 445 V HN 0.393 nan 8.190 nan 0.000 0.452 446 W N 1.313 122.732 121.300 0.198 0.000 2.317 446 W HA -0.263 4.400 4.660 0.005 0.000 0.318 446 W C 2.573 179.353 176.519 0.434 0.000 1.227 446 W CA 2.459 60.003 57.345 0.331 0.000 1.269 446 W CB -0.729 28.889 29.460 0.265 0.000 1.155 446 W HN 0.325 nan 8.180 nan 0.000 0.484 447 S N 0.546 116.705 115.700 0.765 0.000 2.383 447 S HA -0.257 4.217 4.470 0.006 0.000 0.229 447 S C 1.566 176.493 174.600 0.546 0.000 1.030 447 S CA 1.728 60.335 58.200 0.678 0.000 1.002 447 S CB -1.062 62.502 63.200 0.607 0.000 0.829 447 S HN 0.346 nan 8.310 nan 0.000 0.467 448 F N 2.413 122.587 119.950 0.372 0.000 2.216 448 F HA 0.009 4.540 4.527 0.007 0.000 0.300 448 F C 2.210 178.102 175.800 0.153 0.000 1.085 448 F CA 1.134 59.305 58.000 0.286 0.000 1.326 448 F CB -0.824 38.407 39.000 0.386 0.000 1.027 448 F HN 0.213 nan 8.300 nan 0.000 0.497 449 G N 1.087 109.960 108.800 0.123 0.000 2.418 449 G HA2 -0.213 3.751 3.960 0.006 0.000 0.217 449 G HA3 -0.213 3.751 3.960 0.006 0.000 0.217 449 G C 1.652 176.640 174.900 0.147 0.000 1.158 449 G CA 1.026 46.013 45.100 -0.188 0.000 0.771 449 G HN 0.336 nan 8.290 nan 0.000 0.545 450 I N 0.751 121.575 120.570 0.423 0.000 2.163 450 I HA -0.119 4.055 4.170 0.006 0.000 0.243 450 I C 2.736 178.921 176.117 0.114 0.000 1.085 450 I CA 0.800 62.231 61.300 0.217 0.000 1.347 450 I CB -1.235 36.778 38.000 0.022 0.000 1.044 450 I HN 0.158 nan 8.210 nan 0.000 0.408 451 L N 0.444 121.754 121.223 0.146 0.000 2.043 451 L HA -0.252 4.092 4.340 0.006 0.000 0.212 451 L C 2.647 179.451 176.870 -0.111 0.000 1.075 451 L CA 1.436 56.311 54.840 0.057 0.000 0.752 451 L CB -0.188 41.849 42.059 -0.037 0.000 0.891 451 L HN 0.204 nan 8.230 nan 0.000 0.432 452 L N -0.783 120.277 121.223 -0.271 0.000 2.131 452 L HA -0.222 4.121 4.340 0.006 0.000 0.210 452 L C 2.679 179.492 176.870 -0.095 0.000 1.092 452 L CA 1.795 56.485 54.840 -0.251 0.000 0.759 452 L CB -0.938 40.919 42.059 -0.336 0.000 0.903 452 L HN 0.513 nan 8.230 nan 0.000 0.435 453 T N -3.575 110.968 114.554 -0.017 0.000 2.857 453 T HA -0.144 4.210 4.350 0.006 0.000 0.266 453 T C 1.577 176.280 174.700 0.005 0.000 1.048 453 T CA 0.903 63.009 62.100 0.010 0.000 1.139 453 T CB -0.201 68.682 68.868 0.025 0.000 0.874 453 T HN 0.354 nan 8.240 nan 0.000 0.455 454 E N 1.155 121.375 120.200 0.033 0.000 2.085 454 E HA -0.078 4.276 4.350 0.006 0.000 0.194 454 E C 2.232 178.859 176.600 0.045 0.000 0.994 454 E CA 1.361 57.805 56.400 0.074 0.000 0.801 454 E CB -0.428 29.369 29.700 0.162 0.000 0.743 454 E HN 0.481 nan 8.360 nan 0.000 0.453 455 L N 0.566 121.797 121.223 0.014 0.000 2.046 455 L HA -0.168 4.175 4.340 0.006 0.000 0.208 455 L C 2.781 179.659 176.870 0.014 0.000 1.077 455 L CA 1.702 56.548 54.840 0.009 0.000 0.747 455 L CB -0.556 41.486 42.059 -0.027 0.000 0.896 455 L HN 0.309 nan 8.230 nan 0.000 0.432 456 T N -5.740 108.816 114.554 0.002 0.000 3.081 456 T HA -0.032 4.322 4.350 0.006 0.000 0.255 456 T C 1.422 176.131 174.700 0.015 0.000 1.113 456 T CA 0.767 62.874 62.100 0.012 0.000 1.082 456 T CB -0.277 68.594 68.868 0.006 0.000 0.939 456 T HN 0.386 nan 8.240 nan 0.000 0.506 457 T N -1.234 113.327 114.554 0.012 0.000 3.092 457 T HA 0.342 4.696 4.350 0.006 0.000 0.258 457 T C 0.443 175.150 174.700 0.012 0.000 1.031 457 T CA -0.562 61.543 62.100 0.007 0.000 0.925 457 T CB -0.545 68.323 68.868 -0.001 0.000 1.036 457 T HN 0.370 nan 8.240 nan 0.000 0.544 458 K N 0.923 121.334 120.400 0.019 0.000 3.244 458 K HA -0.128 4.195 4.320 0.006 0.000 0.270 458 K C 0.994 177.612 176.600 0.029 0.000 1.016 458 K CA 0.477 56.776 56.287 0.020 0.000 0.754 458 K CB -1.779 30.720 32.500 -0.002 0.000 1.326 458 K HN 0.909 nan 8.250 nan 0.000 0.465 459 G N -0.591 108.240 108.800 0.052 0.000 2.175 459 G HA2 -0.289 3.674 3.960 0.006 0.000 0.244 459 G HA3 -0.289 3.674 3.960 0.006 0.000 0.244 459 G C -0.019 174.930 174.900 0.082 0.000 0.982 459 G CA 0.026 45.170 45.100 0.073 0.000 0.641 459 G HN 0.210 nan 8.290 nan 0.000 0.527 460 R N 0.313 120.848 120.500 0.058 0.000 2.543 460 R HA 0.389 4.733 4.340 0.006 0.000 0.277 460 R C 0.907 177.251 176.300 0.074 0.000 1.074 460 R CA -0.326 55.804 56.100 0.050 0.000 1.076 460 R CB 0.807 31.118 30.300 0.018 0.000 0.993 460 R HN 0.177 nan 8.270 nan 0.000 0.459 461 V N 6.104 126.071 119.914 0.089 0.000 2.599 461 V HA 0.012 4.136 4.120 0.006 0.000 0.300 461 V C -1.667 174.408 176.094 -0.032 0.000 1.034 461 V CA -0.842 61.520 62.300 0.104 0.000 1.115 461 V CB 0.373 32.282 31.823 0.142 0.000 0.934 461 V HN 0.618 nan 8.190 nan 0.000 0.485 462 P HA 0.070 nan 4.420 nan 0.000 0.269 462 P C -0.601 176.607 177.300 -0.154 0.000 1.217 462 P CA 0.091 62.982 63.100 -0.349 0.000 0.783 462 P CB -0.020 31.318 31.700 -0.602 0.000 0.898 463 Y N -1.515 118.710 120.300 -0.126 0.000 3.027 463 Y HA -0.169 4.385 4.550 0.006 0.000 0.195 463 Y C -1.632 174.234 175.900 -0.057 0.000 1.381 463 Y CA -0.517 57.540 58.100 -0.071 0.000 1.015 463 Y CB -2.587 35.815 38.460 -0.097 0.000 1.329 463 Y HN 0.370 nan 8.280 nan 0.000 0.462 464 P HA 0.113 nan 4.420 nan 0.000 0.262 464 P C 1.222 178.538 177.300 0.027 0.000 1.182 464 P CA 1.879 64.993 63.100 0.024 0.000 0.761 464 P CB 0.903 32.606 31.700 0.005 0.000 0.795 465 G N 2.182 110.995 108.800 0.022 0.000 2.168 465 G HA2 -0.292 3.672 3.960 0.006 0.000 0.263 465 G HA3 -0.292 3.672 3.960 0.006 0.000 0.263 465 G C 0.064 174.962 174.900 -0.003 0.000 0.977 465 G CA 0.037 45.142 45.100 0.008 0.000 0.659 465 G HN 0.494 nan 8.290 nan 0.000 0.533 466 M N 0.889 120.493 119.600 0.006 0.000 2.268 466 M HA 0.540 5.024 4.480 0.006 0.000 0.344 466 M C 0.902 177.191 176.300 -0.018 0.000 1.106 466 M CA -0.876 54.409 55.300 -0.024 0.000 1.010 466 M CB 2.095 34.671 32.600 -0.039 0.000 1.649 466 M HN 0.337 nan 8.290 nan 0.000 0.443 467 V N 1.091 120.984 119.914 -0.035 0.000 3.214 467 V HA 0.352 4.476 4.120 0.006 0.000 0.306 467 V C 0.986 177.046 176.094 -0.058 0.000 1.078 467 V CA -0.652 61.633 62.300 -0.027 0.000 1.077 467 V CB 0.491 32.302 31.823 -0.020 0.000 1.121 467 V HN 0.858 nan 8.190 nan 0.000 0.468 468 N N 0.856 119.533 118.700 -0.038 0.000 2.037 468 N HA -0.212 4.531 4.740 0.006 0.000 0.196 468 N C 1.785 177.242 175.510 -0.088 0.000 1.034 468 N CA 2.400 55.415 53.050 -0.058 0.000 0.861 468 N CB -0.778 37.700 38.487 -0.015 0.000 1.039 468 N HN 0.794 nan 8.380 nan 0.000 0.427 469 R N 1.014 121.473 120.500 -0.068 0.000 2.096 469 R HA -0.056 4.288 4.340 0.006 0.000 0.235 469 R C 1.987 178.228 176.300 -0.097 0.000 1.127 469 R CA 1.258 57.314 56.100 -0.074 0.000 0.968 469 R CB -0.056 30.212 30.300 -0.053 0.000 0.861 469 R HN 0.350 nan 8.270 nan 0.000 0.440 470 E N -0.405 119.733 120.200 -0.104 0.000 2.072 470 E HA -0.153 4.201 4.350 0.006 0.000 0.191 470 E C 1.846 178.332 176.600 -0.189 0.000 0.985 470 E CA 1.348 57.670 56.400 -0.130 0.000 0.801 470 E CB 0.190 29.819 29.700 -0.120 0.000 0.750 470 E HN 0.184 nan 8.360 nan 0.000 0.452 471 V N 1.315 121.087 119.914 -0.237 0.000 2.287 471 V HA -0.277 3.847 4.120 0.006 0.000 0.248 471 V C 2.399 178.314 176.094 -0.299 0.000 1.053 471 V CA 1.496 63.561 62.300 -0.392 0.000 1.027 471 V CB -0.536 30.979 31.823 -0.513 0.000 0.646 471 V HN 0.299 nan 8.190 nan 0.000 0.447 472 L N 1.649 122.745 121.223 -0.212 0.000 1.970 472 L HA -0.213 4.130 4.340 0.006 0.000 0.212 472 L C 2.443 179.236 176.870 -0.129 0.000 1.071 472 L CA 2.704 57.441 54.840 -0.172 0.000 0.751 472 L CB -1.034 40.938 42.059 -0.145 0.000 0.889 472 L HN 0.667 nan 8.230 nan 0.000 0.432 473 D N -2.202 118.134 120.400 -0.106 0.000 2.178 473 D HA -0.209 4.435 4.640 0.006 0.000 0.202 473 D C 1.810 178.079 176.300 -0.051 0.000 0.974 473 D CA 0.816 54.774 54.000 -0.070 0.000 0.841 473 D CB -0.471 40.294 40.800 -0.059 0.000 0.953 473 D HN 0.411 nan 8.370 nan 0.000 0.478 474 Q N 0.597 120.348 119.800 -0.081 0.000 2.020 474 Q HA -0.067 4.276 4.340 0.006 0.000 0.202 474 Q C 2.654 178.704 176.000 0.084 0.000 0.982 474 Q CA 0.802 56.580 55.803 -0.042 0.000 0.838 474 Q CB -0.632 27.985 28.738 -0.202 0.000 0.899 474 Q HN 0.286 nan 8.270 nan 0.000 0.423 475 V N 1.643 121.579 119.914 0.035 0.000 2.407 475 V HA -0.208 3.916 4.120 0.006 0.000 0.248 475 V C 2.288 178.434 176.094 0.086 0.000 1.055 475 V CA 1.607 63.969 62.300 0.103 0.000 1.049 475 V CB -0.342 31.499 31.823 0.030 0.000 0.662 475 V HN 0.289 nan 8.190 nan 0.000 0.455 476 E N 0.139 120.349 120.200 0.016 0.000 2.106 476 E HA -0.129 4.225 4.350 0.006 0.000 0.192 476 E C 2.328 178.954 176.600 0.044 0.000 0.984 476 E CA 0.870 57.278 56.400 0.013 0.000 0.806 476 E CB -0.218 29.468 29.700 -0.022 0.000 0.750 476 E HN 0.542 nan 8.360 nan 0.000 0.458 477 R N -0.747 119.783 120.500 0.050 0.000 2.323 477 R HA 0.028 4.371 4.340 0.006 0.000 0.198 477 R C 1.194 177.548 176.300 0.089 0.000 0.988 477 R CA 0.641 56.777 56.100 0.060 0.000 1.041 477 R CB 0.238 30.569 30.300 0.051 0.000 0.926 477 R HN 0.257 nan 8.270 nan 0.000 0.476 478 G N -0.390 108.480 108.800 0.117 0.000 2.184 478 G HA2 -0.308 3.656 3.960 0.006 0.000 0.206 478 G HA3 -0.308 3.656 3.960 0.006 0.000 0.206 478 G C -0.191 174.791 174.900 0.136 0.000 0.995 478 G CA -0.375 44.797 45.100 0.120 0.000 0.651 478 G HN 0.370 nan 8.290 nan 0.000 0.511 479 Y N 2.997 123.335 120.300 0.062 0.000 2.610 479 Y HA 0.533 5.087 4.550 0.006 0.000 0.332 479 Y C 0.586 176.536 175.900 0.084 0.000 1.201 479 Y CA 0.152 58.293 58.100 0.067 0.000 1.465 479 Y CB 0.475 38.968 38.460 0.055 0.000 1.283 479 Y HN 0.200 nan 8.280 nan 0.000 0.563 480 R N 6.216 126.304 120.500 -0.686 0.000 2.725 480 R HA 0.321 4.664 4.340 0.006 0.000 0.277 480 R C -0.821 175.020 176.300 -0.765 0.000 0.987 480 R CA -1.183 54.622 56.100 -0.491 0.000 0.901 480 R CB 1.741 31.975 30.300 -0.109 0.000 1.207 480 R HN 0.858 nan 8.270 nan 0.000 0.463 481 M N 4.142 123.427 119.600 -0.525 0.000 2.251 481 M HA 0.060 4.544 4.480 0.006 0.000 0.343 481 M C -1.614 174.665 176.300 -0.035 0.000 1.245 481 M CA -0.532 54.583 55.300 -0.308 0.000 1.061 481 M CB 0.250 32.613 32.600 -0.394 0.000 1.723 481 M HN 0.195 nan 8.290 nan 0.000 0.449 482 P HA 0.041 nan 4.420 nan 0.000 0.274 482 P C -0.679 176.354 177.300 -0.446 0.000 1.256 482 P CA -0.648 62.322 63.100 -0.216 0.000 0.795 482 P CB 0.469 32.082 31.700 -0.144 0.000 1.038 483 C N 2.396 121.187 119.300 -0.848 0.000 2.592 483 C HA 0.138 4.602 4.460 0.006 0.000 0.408 483 C C -1.883 172.968 174.990 -0.232 0.000 1.436 483 C CA -0.866 57.765 59.018 -0.645 0.000 1.595 483 C CB -1.781 25.686 27.740 -0.454 0.000 2.487 483 C HN 0.396 nan 8.230 nan 0.000 0.610 484 P HA 0.205 nan 4.420 nan 0.000 0.266 484 P C -2.433 174.847 177.300 -0.034 0.000 1.195 484 P CA -0.631 62.437 63.100 -0.053 0.000 0.768 484 P CB -0.102 31.587 31.700 -0.018 0.000 0.838 485 P HA -0.050 nan 4.420 nan 0.000 0.265 485 P C 0.250 177.561 177.300 0.017 0.000 1.187 485 P CA 0.638 63.734 63.100 -0.007 0.000 0.766 485 P CB 0.068 31.765 31.700 -0.005 0.000 0.820 486 E N -2.025 118.193 120.200 0.030 0.000 3.799 486 E HA -0.273 4.080 4.350 0.006 0.000 0.320 486 E C 0.057 176.715 176.600 0.098 0.000 0.760 486 E CA 0.511 56.949 56.400 0.062 0.000 1.153 486 E CB -1.753 27.987 29.700 0.067 0.000 1.589 486 E HN 0.504 nan 8.360 nan 0.000 0.448 487 C N 2.163 121.506 119.300 0.071 0.000 2.499 487 C HA 0.340 4.803 4.460 0.006 0.000 0.386 487 C C -2.017 173.038 174.990 0.108 0.000 1.293 487 C CA -1.706 57.366 59.018 0.089 0.000 1.884 487 C CB -0.224 27.546 27.740 0.049 0.000 2.509 487 C HN 0.029 nan 8.230 nan 0.000 0.566 488 P HA 0.076 nan 4.420 nan 0.000 0.266 488 P C 0.578 177.966 177.300 0.147 0.000 1.195 488 P CA 0.497 63.698 63.100 0.169 0.000 0.768 488 P CB 0.498 32.345 31.700 0.246 0.000 0.838 489 E N 2.255 122.527 120.200 0.120 0.000 2.171 489 E HA -0.206 4.147 4.350 0.006 0.000 0.197 489 E C 1.615 178.302 176.600 0.146 0.000 0.997 489 E CA 2.108 58.584 56.400 0.128 0.000 0.810 489 E CB -0.577 29.178 29.700 0.093 0.000 0.738 489 E HN 0.464 nan 8.360 nan 0.000 0.467 490 S N -0.678 115.120 115.700 0.163 0.000 2.428 490 S HA -0.053 4.421 4.470 0.006 0.000 0.230 490 S C 2.089 176.848 174.600 0.265 0.000 1.014 490 S CA 0.626 58.952 58.200 0.209 0.000 0.957 490 S CB -0.295 63.041 63.200 0.227 0.000 0.784 490 S HN 0.325 nan 8.310 nan 0.000 0.499 491 L N 0.761 122.125 121.223 0.235 0.000 2.131 491 L HA -0.051 4.293 4.340 0.006 0.000 0.206 491 L C 2.946 179.803 176.870 -0.022 0.000 1.087 491 L CA 1.651 56.543 54.840 0.086 0.000 0.767 491 L CB -0.550 41.506 42.059 -0.004 0.000 0.917 491 L HN 0.547 nan 8.230 nan 0.000 0.441 492 H N -0.142 118.887 119.070 -0.068 0.000 2.387 492 H HA -0.199 4.360 4.556 0.006 0.000 0.299 492 H C 1.533 176.747 175.328 -0.189 0.000 1.090 492 H CA 1.792 57.762 56.048 -0.131 0.000 1.332 492 H CB 0.303 30.028 29.762 -0.061 0.000 1.386 492 H HN 0.365 nan 8.280 nan 0.000 0.516 493 D N 0.842 121.124 120.400 -0.197 0.000 2.123 493 D HA -0.156 4.487 4.640 0.006 0.000 0.196 493 D C 2.396 178.478 176.300 -0.364 0.000 0.992 493 D CA 0.680 54.524 54.000 -0.260 0.000 0.833 493 D CB -0.429 40.318 40.800 -0.090 0.000 0.954 493 D HN 0.311 nan 8.370 nan 0.000 0.455 494 L N 0.184 121.196 121.223 -0.352 0.000 2.046 494 L HA -0.124 4.219 4.340 0.006 0.000 0.208 494 L C 2.317 178.847 176.870 -0.566 0.000 1.077 494 L CA 1.336 55.894 54.840 -0.470 0.000 0.747 494 L CB -0.302 41.435 42.059 -0.536 0.000 0.896 494 L HN -0.002 nan 8.230 nan 0.000 0.432 495 M N -1.920 117.272 119.600 -0.680 0.000 2.065 495 M HA -0.318 4.165 4.480 0.006 0.000 0.259 495 M C 2.372 177.748 176.300 -1.540 0.000 1.069 495 M CA 2.175 56.759 55.300 -1.194 0.000 1.110 495 M CB -0.740 31.138 32.600 -1.204 0.000 1.328 495 M HN 0.370 nan 8.290 nan 0.000 0.405 496 C N 0.164 118.836 119.300 -1.047 0.000 2.419 496 C HA -0.128 4.335 4.460 0.006 0.000 0.281 496 C C 2.615 177.336 174.990 -0.448 0.000 1.336 496 C CA 0.726 59.371 59.018 -0.622 0.000 1.770 496 C CB -1.245 26.231 27.740 -0.441 0.000 1.929 496 C HN 0.566 nan 8.230 nan 0.000 0.509 497 Q N -0.797 118.724 119.800 -0.466 0.000 2.119 497 Q HA -0.172 4.171 4.340 0.006 0.000 0.201 497 Q C 2.289 178.085 176.000 -0.340 0.000 0.972 497 Q CA 1.545 57.140 55.803 -0.346 0.000 0.847 497 Q CB -0.283 28.247 28.738 -0.347 0.000 0.903 497 Q HN 0.705 nan 8.270 nan 0.000 0.433 498 C N -0.418 118.582 119.300 -0.499 0.000 2.432 498 C HA -0.093 4.371 4.460 0.006 0.000 0.280 498 C C 1.226 176.003 174.990 -0.356 0.000 1.353 498 C CA 0.092 58.844 59.018 -0.442 0.000 1.766 498 C CB -0.712 26.679 27.740 -0.580 0.000 1.924 498 C HN 0.620 nan 8.230 nan 0.000 0.509 499 W N 1.128 122.138 121.300 -0.483 0.000 3.194 499 W HA 0.368 5.032 4.660 0.007 0.000 0.408 499 W C 0.730 177.103 176.519 -0.244 0.000 1.072 499 W CA -1.013 55.841 57.345 -0.819 0.000 1.953 499 W CB -1.117 27.705 29.460 -1.064 0.000 1.091 499 W HN 0.276 nan 8.180 nan 0.000 0.699 500 R N 1.292 121.842 120.500 0.084 0.000 2.643 500 R HA 0.026 4.369 4.340 0.006 0.000 0.270 500 R C 1.793 178.250 176.300 0.262 0.000 1.061 500 R CA 0.179 56.352 56.100 0.121 0.000 1.107 500 R CB 1.093 31.410 30.300 0.029 0.000 0.999 500 R HN -0.060 nan 8.270 nan 0.000 0.460 501 K N 1.248 121.773 120.400 0.208 0.000 2.002 501 K HA -0.161 4.162 4.320 0.006 0.000 0.209 501 K C 0.171 176.851 176.600 0.133 0.000 1.048 501 K CA 1.293 57.697 56.287 0.195 0.000 0.930 501 K CB -0.021 32.554 32.500 0.124 0.000 0.714 501 K HN 0.518 nan 8.250 nan 0.000 0.438 502 D N 0.517 120.968 120.400 0.086 0.000 2.382 502 D HA 0.022 4.666 4.640 0.006 0.000 0.259 502 D C -1.944 174.393 176.300 0.063 0.000 1.224 502 D CA -1.876 52.156 54.000 0.053 0.000 0.894 502 D CB 1.522 42.337 40.800 0.025 0.000 1.127 502 D HN 0.010 nan 8.370 nan 0.000 0.487 503 P HA -0.096 nan 4.420 nan 0.000 0.218 503 P C 0.724 178.041 177.300 0.027 0.000 1.149 503 P CA 0.867 64.005 63.100 0.063 0.000 0.817 503 P CB 0.416 32.141 31.700 0.041 0.000 0.785 504 E N -0.656 119.549 120.200 0.008 0.000 2.427 504 E HA -0.099 4.255 4.350 0.006 0.000 0.196 504 E C 1.584 178.163 176.600 -0.035 0.000 1.028 504 E CA 0.600 56.991 56.400 -0.014 0.000 0.864 504 E CB -0.588 29.104 29.700 -0.013 0.000 0.813 504 E HN 0.373 nan 8.360 nan 0.000 0.514 505 E N -0.098 120.085 120.200 -0.029 0.000 2.427 505 E HA -0.010 4.344 4.350 0.006 0.000 0.196 505 E C 0.209 176.754 176.600 -0.092 0.000 1.028 505 E CA 0.077 56.444 56.400 -0.055 0.000 0.864 505 E CB 0.234 29.914 29.700 -0.033 0.000 0.813 505 E HN 0.038 nan 8.360 nan 0.000 0.514 506 R N 1.671 122.126 120.500 -0.075 0.000 2.539 506 R HA 0.121 4.465 4.340 0.006 0.000 0.275 506 R C -2.220 173.966 176.300 -0.190 0.000 1.077 506 R CA -1.479 54.548 56.100 -0.120 0.000 1.097 506 R CB 0.181 30.450 30.300 -0.051 0.000 1.018 506 R HN -0.022 nan 8.270 nan 0.000 0.483 507 P HA -0.003 nan 4.420 nan 0.000 0.272 507 P C -0.512 176.630 177.300 -0.264 0.000 1.240 507 P CA -0.309 62.600 63.100 -0.319 0.000 0.791 507 P CB 0.550 32.030 31.700 -0.367 0.000 0.978 508 T N -2.096 112.360 114.554 -0.164 0.000 2.849 508 T HA 0.241 4.594 4.350 0.006 0.000 0.284 508 T C 1.031 175.646 174.700 -0.140 0.000 1.004 508 T CA -0.245 61.782 62.100 -0.123 0.000 1.021 508 T CB 0.001 68.874 68.868 0.008 0.000 1.013 508 T HN 0.091 nan 8.240 nan 0.000 0.527 509 F N 0.077 120.003 119.950 -0.040 0.000 2.234 509 F HA 0.082 4.612 4.527 0.005 0.000 0.299 509 F C 2.597 178.364 175.800 -0.056 0.000 1.087 509 F CA 1.279 59.211 58.000 -0.113 0.000 1.340 509 F CB -0.558 38.358 39.000 -0.139 0.000 1.031 509 F HN 0.841 nan 8.300 nan 0.000 0.500 510 E N -0.414 119.884 120.200 0.163 0.000 2.049 510 E HA -0.338 4.015 4.350 0.006 0.000 0.198 510 E C 2.246 178.907 176.600 0.102 0.000 1.007 510 E CA 1.785 58.254 56.400 0.115 0.000 0.809 510 E CB -0.508 29.255 29.700 0.105 0.000 0.749 510 E HN 0.509 nan 8.360 nan 0.000 0.450 511 Y N 0.905 121.209 120.300 0.007 0.000 2.128 511 Y HA -0.234 4.320 4.550 0.006 0.000 0.284 511 Y C 2.024 177.939 175.900 0.025 0.000 1.154 511 Y CA 1.886 59.990 58.100 0.006 0.000 1.149 511 Y CB -0.190 38.242 38.460 -0.048 0.000 0.976 511 Y HN 0.046 nan 8.280 nan 0.000 0.505 512 L N 0.046 121.315 121.223 0.077 0.000 2.056 512 L HA -0.246 4.098 4.340 0.006 0.000 0.207 512 L C 2.730 179.615 176.870 0.026 0.000 1.078 512 L CA 1.819 56.663 54.840 0.006 0.000 0.749 512 L CB -0.783 41.196 42.059 -0.133 0.000 0.901 512 L HN 0.306 nan 8.230 nan 0.000 0.433 513 Q N 0.207 120.023 119.800 0.027 0.000 2.030 513 Q HA -0.274 4.069 4.340 0.006 0.000 0.204 513 Q C 2.260 178.280 176.000 0.032 0.000 0.986 513 Q CA 2.154 57.984 55.803 0.046 0.000 0.843 513 Q CB -0.119 28.649 28.738 0.050 0.000 0.904 513 Q HN 0.533 nan 8.270 nan 0.000 0.420 514 A N 0.043 122.854 122.820 -0.015 0.000 1.930 514 A HA -0.159 4.164 4.320 0.006 0.000 0.217 514 A C 1.803 179.347 177.584 -0.067 0.000 1.175 514 A CA 1.138 53.149 52.037 -0.045 0.000 0.627 514 A CB -0.850 18.109 19.000 -0.068 0.000 0.815 514 A HN 0.625 nan 8.150 nan 0.000 0.443 515 F N 0.422 120.194 119.950 -0.298 0.000 2.186 515 F HA -0.063 4.467 4.527 0.005 0.000 0.299 515 F C 1.742 177.501 175.800 -0.069 0.000 1.090 515 F CA 1.505 59.346 58.000 -0.266 0.000 1.307 515 F CB -0.149 38.586 39.000 -0.441 0.000 1.019 515 F HN 0.130 nan 8.300 nan 0.000 0.489 516 L N -0.149 121.177 121.223 0.172 0.000 2.095 516 L HA -0.097 4.247 4.340 0.006 0.000 0.204 516 L C 2.356 179.260 176.870 0.058 0.000 1.080 516 L CA 1.155 56.063 54.840 0.113 0.000 0.759 516 L CB -0.711 41.449 42.059 0.167 0.000 0.914 516 L HN 0.086 nan 8.230 nan 0.000 0.439 517 E N 0.272 120.502 120.200 0.051 0.000 2.085 517 E HA -0.239 4.115 4.350 0.006 0.000 0.194 517 E C 1.128 177.748 176.600 0.033 0.000 0.994 517 E CA 1.480 57.909 56.400 0.050 0.000 0.801 517 E CB -0.014 29.707 29.700 0.035 0.000 0.743 517 E HN 0.419 nan 8.360 nan 0.000 0.453 518 D N -0.832 119.546 120.400 -0.037 0.000 2.340 518 D HA -0.050 4.594 4.640 0.006 0.000 0.220 518 D C 1.110 177.325 176.300 -0.143 0.000 1.039 518 D CA 0.066 54.019 54.000 -0.078 0.000 0.866 518 D CB -0.087 40.639 40.800 -0.124 0.000 0.913 518 D HN 0.173 nan 8.370 nan 0.000 0.523 519 Y N 0.521 120.623 120.300 -0.331 0.000 2.102 519 Y HA -0.289 4.264 4.550 0.005 0.000 0.280 519 Y C 1.348 176.912 175.900 -0.560 0.000 1.178 519 Y CA 1.680 59.417 58.100 -0.605 0.000 1.146 519 Y CB -0.404 37.622 38.460 -0.725 0.000 0.968 519 Y HN -0.062 nan 8.280 nan 0.000 0.504 520 F N -1.283 118.569 119.950 -0.162 0.000 2.811 520 F HA -0.001 4.529 4.527 0.005 0.000 0.301 520 F C 2.013 177.721 175.800 -0.153 0.000 1.151 520 F CA 1.114 59.003 58.000 -0.186 0.000 1.412 520 F CB -0.253 38.709 39.000 -0.062 0.000 1.113 520 F HN -0.046 nan 8.300 nan 0.000 0.579 521 T N -2.315 112.211 114.554 -0.047 0.000 3.045 521 T HA -0.019 4.335 4.350 0.006 0.000 0.239 521 T C 2.087 176.711 174.700 -0.127 0.000 1.008 521 T CA 0.942 63.009 62.100 -0.055 0.000 1.143 521 T CB -0.093 68.759 68.868 -0.026 0.000 0.894 521 T HN 0.023 nan 8.240 nan 0.000 0.451 522 S N 1.093 116.675 115.700 -0.197 0.000 2.406 522 S HA 0.016 4.490 4.470 0.006 0.000 0.224 522 S C 2.054 176.497 174.600 -0.262 0.000 1.030 522 S CA 1.002 59.081 58.200 -0.202 0.000 0.958 522 S CB -0.114 62.962 63.200 -0.206 0.000 0.811 522 S HN 0.485 nan 8.310 nan 0.000 0.489 523 T N 0.560 114.846 114.554 -0.447 0.000 3.114 523 T HA 0.191 4.545 4.350 0.006 0.000 0.240 523 T C 0.263 174.648 174.700 -0.524 0.000 0.983 523 T CA 0.248 62.039 62.100 -0.515 0.000 1.151 523 T CB 0.174 68.573 68.868 -0.780 0.000 0.974 523 T HN 0.051 nan 8.240 nan 0.000 0.442 524 E N 2.070 121.820 120.200 -0.750 0.000 3.167 524 E HA 0.220 4.573 4.350 0.006 0.000 0.212 524 E C -2.086 174.426 176.600 -0.147 0.000 1.143 524 E CA -1.849 54.300 56.400 -0.418 0.000 1.002 524 E CB 1.241 30.664 29.700 -0.462 0.000 1.315 524 E HN 0.315 nan 8.360 nan 0.000 0.422 525 P HA -0.077 nan 4.420 nan 0.000 0.230 525 P C 0.577 177.913 177.300 0.060 0.000 1.158 525 P CA 0.768 63.868 63.100 0.001 0.000 0.769 525 P CB 0.531 32.215 31.700 -0.027 0.000 0.807 526 Q N -1.495 118.341 119.800 0.060 0.000 2.188 526 Q HA 0.089 4.433 4.340 0.006 0.000 0.212 526 Q C -0.074 175.987 176.000 0.102 0.000 0.846 526 Q CA -0.697 55.144 55.803 0.062 0.000 0.989 526 Q CB -0.069 28.683 28.738 0.023 0.000 1.114 526 Q HN 0.241 nan 8.270 nan 0.000 0.488 527 Y N 2.228 122.577 120.300 0.082 0.000 2.717 527 Y HA -0.103 4.451 4.550 0.007 0.000 0.330 527 Y C -0.336 175.621 175.900 0.095 0.000 1.217 527 Y CA 0.507 58.691 58.100 0.139 0.000 1.506 527 Y CB 0.495 39.155 38.460 0.334 0.000 1.268 527 Y HN -0.003 nan 8.280 nan 0.000 0.561 528 Q N 8.503 127.849 119.800 -0.758 0.000 2.330 528 Q HA 0.332 4.676 4.340 0.006 0.000 0.269 528 Q C -2.518 172.920 176.000 -0.937 0.000 1.022 528 Q CA -2.179 53.223 55.803 -0.668 0.000 0.796 528 Q CB 1.735 30.306 28.738 -0.279 0.000 1.271 528 Q HN 0.594 nan 8.270 nan 0.000 0.450 529 P HA 0.038 nan 4.420 nan 0.000 0.265 529 P C -0.017 177.203 177.300 -0.133 0.000 1.193 529 P CA 0.277 63.218 63.100 -0.265 0.000 0.765 529 P CB 0.715 32.396 31.700 -0.031 0.000 0.823 530 G N 2.015 110.799 108.800 -0.026 0.000 2.828 530 G HA2 0.171 4.135 3.960 0.006 0.000 0.244 530 G HA3 0.171 4.135 3.960 0.006 0.000 0.244 530 G C 0.640 175.556 174.900 0.027 0.000 1.365 530 G CA -0.296 44.803 45.100 -0.002 0.000 1.041 530 G HN 0.314 nan 8.290 nan 0.000 0.560 531 E N 0.001 120.215 120.200 0.023 0.000 2.204 531 E HA -0.055 4.298 4.350 0.006 0.000 0.194 531 E C 1.490 178.109 176.600 0.032 0.000 0.989 531 E CA 0.898 57.313 56.400 0.025 0.000 0.824 531 E CB 0.186 29.895 29.700 0.014 0.000 0.756 531 E HN 0.433 nan 8.360 nan 0.000 0.477 532 N N -0.992 117.733 118.700 0.040 0.000 2.419 532 N HA 0.150 4.893 4.740 0.006 0.000 0.216 532 N C 0.625 176.178 175.510 0.070 0.000 1.118 532 N CA 0.120 53.192 53.050 0.038 0.000 0.850 532 N CB 1.499 39.998 38.487 0.019 0.000 1.292 532 N HN 0.029 nan 8.380 nan 0.000 0.467 533 L N 0.000 121.287 121.223 0.107 0.000 2.949 533 L HA 0.000 4.344 4.340 0.006 0.000 0.249 533 L CA 0.000 54.944 54.840 0.173 0.000 0.813 533 L CB 0.000 42.157 42.059 0.164 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502