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 2qqi_1_A DATA FIRST_RESID 272 DATA SEQUENCE MFKcMEALGM ESGEIHSDQI TASSQYSTNW SAERSRLNYP ENGWTPGEDS DATA SEQUENCE YREWIQVDLG LLRFVTAVGT QGAISKETKK KYYVKTYKID VSSNGEDWIT DATA SEQUENCE IKEGNKPVLF QGNTNPTDVV VAVFPKPLIT RFVRIKPATW ETGISMRFEV DATA SEQUENCE YGcKITDYPc SGMLGMVSGL ISDSQITSSN QGDRNWMPEN IRLVTSRSGW DATA SEQUENCE ALPPAPHSYI NEWLQIDLGE EKIVRGIIIQ GGKHRENKVF MRKFKIGYSN DATA SEQUENCE NGSDWKMIMD DSKRKAKSFE GNNNYDTPEL RTFPALSTRF IRIYPERATH DATA SEQUENCE GGLGLRMELL GcEVE 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 272 M HA 0.000 nan 4.480 nan 0.000 0.227 272 M C 0.000 176.254 176.300 -0.077 0.000 1.140 272 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 272 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 273 F N 1.815 121.749 119.950 -0.026 0.000 2.378 273 F HA 0.361 4.889 4.527 0.002 0.000 0.319 273 F C 1.543 177.320 175.800 -0.038 0.000 1.155 273 F CA -0.235 57.749 58.000 -0.026 0.000 1.157 273 F CB 0.759 39.744 39.000 -0.026 0.000 1.252 273 F HN 0.551 nan 8.300 nan 0.000 0.550 274 K N 0.203 120.700 120.400 0.162 0.000 2.152 274 K HA -0.105 4.216 4.320 0.002 0.000 0.206 274 K C 0.176 176.767 176.600 -0.015 0.000 1.048 274 K CA 1.146 57.458 56.287 0.041 0.000 0.933 274 K CB -0.091 32.469 32.500 0.100 0.000 0.721 274 K HN 0.490 nan 8.250 nan 0.000 0.447 275 c N 0.386 119.039 118.600 0.088 0.000 3.355 275 c HA 0.424 4.995 4.570 0.002 0.000 0.287 275 c C -0.810 173.281 174.090 0.002 0.000 1.036 275 c CA -0.610 55.743 56.329 0.040 0.000 1.246 275 c CB -0.386 42.163 42.510 0.065 0.000 1.754 275 c HN 0.442 nan 8.230 nan 0.000 0.592 276 M N 2.966 122.564 119.600 -0.004 0.000 5.002 276 M HA 0.278 4.759 4.480 0.002 0.000 0.592 276 M C -0.481 175.855 176.300 0.060 0.000 2.251 276 M CA 0.175 55.409 55.300 -0.109 0.000 0.437 276 M CB 0.246 32.468 32.600 -0.631 0.000 1.452 276 M HN 0.700 nan 8.290 nan 0.000 0.641 277 E N 1.021 121.285 120.200 0.107 0.000 2.313 277 E HA 0.603 4.954 4.350 0.002 0.000 0.272 277 E C -0.092 176.592 176.600 0.141 0.000 1.038 277 E CA -0.202 56.274 56.400 0.126 0.000 0.863 277 E CB 1.473 31.210 29.700 0.061 0.000 1.060 277 E HN 0.526 nan 8.360 nan 0.000 0.402 278 A N 4.526 127.416 122.820 0.117 0.000 2.524 278 A HA 0.047 4.368 4.320 0.002 0.000 0.250 278 A C 0.718 178.222 177.584 -0.135 0.000 1.078 278 A CA 0.127 52.080 52.037 -0.140 0.000 0.761 278 A CB 0.061 19.001 19.000 -0.100 0.000 1.012 278 A HN 0.790 nan 8.150 nan 0.000 0.500 279 L N 2.188 123.289 121.223 -0.204 0.000 2.591 279 L HA 0.239 4.580 4.340 0.002 0.000 0.228 279 L C 1.593 178.381 176.870 -0.137 0.000 1.133 279 L CA 0.901 55.662 54.840 -0.132 0.000 0.880 279 L CB 0.000 41.993 42.059 -0.111 0.000 1.033 279 L HN 1.089 nan 8.230 nan 0.000 0.450 280 G N -2.130 106.573 108.800 -0.162 0.000 2.321 280 G HA2 -0.197 3.764 3.960 0.002 0.000 0.174 280 G HA3 -0.197 3.764 3.960 0.002 0.000 0.174 280 G C 0.817 175.625 174.900 -0.153 0.000 1.008 280 G CA -0.203 44.817 45.100 -0.133 0.000 0.739 280 G HN -0.114 nan 8.290 nan 0.000 0.502 281 M N 0.731 120.196 119.600 -0.226 0.000 2.084 281 M HA -0.007 4.474 4.480 0.002 0.000 0.259 281 M C 2.072 178.267 176.300 -0.175 0.000 1.072 281 M CA 2.325 57.459 55.300 -0.276 0.000 1.107 281 M CB -1.132 31.178 32.600 -0.483 0.000 1.299 281 M HN 0.479 nan 8.290 nan 0.000 0.413 282 E N 0.257 120.368 120.200 -0.149 0.000 2.106 282 E HA -0.145 4.206 4.350 0.002 0.000 0.192 282 E C 1.947 178.522 176.600 -0.041 0.000 0.984 282 E CA 1.640 57.998 56.400 -0.071 0.000 0.806 282 E CB 0.132 29.800 29.700 -0.053 0.000 0.750 282 E HN 0.544 nan 8.360 nan 0.000 0.458 283 S N -1.122 114.548 115.700 -0.050 0.000 2.453 283 S HA 0.046 4.517 4.470 0.002 0.000 0.231 283 S C 1.698 176.292 174.600 -0.009 0.000 1.005 283 S CA 0.891 59.076 58.200 -0.026 0.000 0.949 283 S CB 0.146 63.330 63.200 -0.028 0.000 0.774 283 S HN 0.521 nan 8.310 nan 0.000 0.510 284 G N 0.801 109.594 108.800 -0.012 0.000 2.175 284 G HA2 -0.295 3.666 3.960 0.002 0.000 0.244 284 G HA3 -0.295 3.666 3.960 0.002 0.000 0.244 284 G C 0.533 175.475 174.900 0.071 0.000 0.982 284 G CA 0.466 45.581 45.100 0.026 0.000 0.641 284 G HN 0.535 nan 8.290 nan 0.000 0.527 285 E N -0.373 119.837 120.200 0.016 0.000 2.153 285 E HA 0.062 4.413 4.350 0.002 0.000 0.194 285 E C 1.132 177.665 176.600 -0.111 0.000 0.988 285 E CA 0.335 56.733 56.400 -0.002 0.000 0.811 285 E CB -0.046 29.628 29.700 -0.044 0.000 0.746 285 E HN 0.670 nan 8.360 nan 0.000 0.466 286 I N 1.713 122.216 120.570 -0.112 0.000 2.436 286 I HA 0.009 4.180 4.170 0.002 0.000 0.289 286 I C 0.060 176.164 176.117 -0.021 0.000 1.083 286 I CA 0.097 61.303 61.300 -0.157 0.000 1.372 286 I CB 0.468 38.381 38.000 -0.144 0.000 1.408 286 I HN 0.107 nan 8.210 nan 0.000 0.516 287 H N 3.692 122.729 119.070 -0.055 0.000 2.629 287 H HA 0.042 4.599 4.556 0.001 0.000 0.357 287 H C 1.392 176.697 175.328 -0.039 0.000 1.121 287 H CA -0.251 55.772 56.048 -0.041 0.000 1.406 287 H CB 1.070 30.813 29.762 -0.032 0.000 1.456 287 H HN 0.727 nan 8.280 nan 0.000 0.579 288 S N 1.385 117.142 115.700 0.095 0.000 2.400 288 S HA -0.218 4.253 4.470 0.002 0.000 0.232 288 S C 1.167 175.791 174.600 0.040 0.000 1.025 288 S CA 1.628 59.848 58.200 0.034 0.000 0.993 288 S CB -0.105 63.100 63.200 0.009 0.000 0.808 288 S HN 0.630 nan 8.310 nan 0.000 0.478 289 D N 1.469 121.907 120.400 0.062 0.000 2.265 289 D HA -0.062 4.579 4.640 0.002 0.000 0.208 289 D C 1.799 178.136 176.300 0.062 0.000 0.977 289 D CA 1.044 55.080 54.000 0.059 0.000 0.871 289 D CB -0.365 40.473 40.800 0.064 0.000 0.925 289 D HN 0.469 nan 8.370 nan 0.000 0.485 290 Q N -0.396 119.432 119.800 0.046 0.000 2.403 290 Q HA 0.245 4.586 4.340 0.002 0.000 0.203 290 Q C 0.153 176.181 176.000 0.046 0.000 0.932 290 Q CA 0.153 55.969 55.803 0.021 0.000 0.945 290 Q CB 0.468 29.174 28.738 -0.055 0.000 1.045 290 Q HN 0.304 nan 8.270 nan 0.000 0.511 291 I N 1.140 121.736 120.570 0.044 0.000 2.330 291 I HA 0.307 4.478 4.170 0.002 0.000 0.289 291 I C -0.131 176.018 176.117 0.054 0.000 1.001 291 I CA -0.558 60.771 61.300 0.048 0.000 1.193 291 I CB 1.459 39.452 38.000 -0.012 0.000 1.345 291 I HN -0.062 nan 8.210 nan 0.000 0.461 292 T N 2.617 117.230 114.554 0.097 0.000 2.901 292 T HA 0.933 5.284 4.350 0.002 0.000 0.293 292 T C -0.660 174.057 174.700 0.029 0.000 1.084 292 T CA -0.862 61.293 62.100 0.092 0.000 1.008 292 T CB 2.355 71.345 68.868 0.202 0.000 1.170 292 T HN 0.644 nan 8.240 nan 0.000 0.509 293 A N 0.550 123.284 122.820 -0.143 0.000 2.566 293 A HA 0.758 5.079 4.320 0.002 0.000 0.292 293 A C 1.176 178.188 177.584 -0.953 0.000 1.112 293 A CA -0.176 51.539 52.037 -0.538 0.000 0.707 293 A CB 1.085 19.776 19.000 -0.514 0.000 1.302 293 A HN 1.428 nan 8.150 nan 0.000 0.409 294 S N 0.152 114.839 115.700 -1.689 0.000 2.368 294 S HA 0.089 4.560 4.470 0.002 0.000 0.225 294 S C 0.893 175.178 174.600 -0.526 0.000 1.030 294 S CA 1.487 58.837 58.200 -1.416 0.000 0.999 294 S CB -0.647 61.677 63.200 -1.461 0.000 0.844 294 S HN 2.326 nan 8.310 nan 0.000 0.459 295 S N -0.013 115.516 115.700 -0.284 0.000 2.611 295 S HA 0.551 5.022 4.470 0.002 0.000 0.268 295 S C -1.752 172.892 174.600 0.072 0.000 1.156 295 S CA -1.118 57.020 58.200 -0.104 0.000 0.817 295 S CB 1.481 64.605 63.200 -0.127 0.000 1.122 295 S HN 0.701 nan 8.310 nan 0.000 0.466 296 Q N 0.257 120.079 119.800 0.036 0.000 2.389 296 Q HA 0.460 4.801 4.340 0.002 0.000 0.277 296 Q C -0.368 175.620 176.000 -0.020 0.000 1.082 296 Q CA -1.073 54.769 55.803 0.064 0.000 0.810 296 Q CB 1.173 30.009 28.738 0.162 0.000 1.374 296 Q HN 0.743 nan 8.270 nan 0.000 0.422 297 Y N 2.234 122.434 120.300 -0.167 0.000 2.200 297 Y HA -0.055 4.496 4.550 0.002 0.000 0.290 297 Y C 0.407 176.259 175.900 -0.079 0.000 1.137 297 Y CA 1.862 59.841 58.100 -0.203 0.000 1.163 297 Y CB 0.493 38.713 38.460 -0.400 0.000 0.988 297 Y HN 0.874 nan 8.280 nan 0.000 0.518 298 S N -3.014 112.656 115.700 -0.049 0.000 2.655 298 S HA 0.160 4.631 4.470 0.002 0.000 0.266 298 S C 0.621 175.274 174.600 0.089 0.000 1.149 298 S CA -0.248 57.913 58.200 -0.064 0.000 0.818 298 S CB 0.558 63.718 63.200 -0.068 0.000 1.130 298 S HN 0.328 nan 8.310 nan 0.000 0.476 299 T N -0.299 114.283 114.554 0.046 0.000 2.915 299 T HA -0.027 4.324 4.350 0.002 0.000 0.269 299 T C 1.029 175.758 174.700 0.048 0.000 1.071 299 T CA 1.576 63.701 62.100 0.042 0.000 1.132 299 T CB -0.883 67.994 68.868 0.015 0.000 0.878 299 T HN 0.519 nan 8.240 nan 0.000 0.479 300 N N 0.121 118.865 118.700 0.074 0.000 2.521 300 N HA 0.092 4.833 4.740 0.002 0.000 0.188 300 N C -0.425 174.923 175.510 -0.270 0.000 1.146 300 N CA 0.377 53.394 53.050 -0.055 0.000 0.893 300 N CB -0.195 38.270 38.487 -0.037 0.000 0.975 300 N HN 0.682 nan 8.380 nan 0.000 0.451 301 W N 0.664 121.980 121.300 0.027 0.000 1.645 301 W HA 0.292 4.952 4.660 0.001 0.000 0.315 301 W C 0.214 176.749 176.519 0.026 0.000 0.870 301 W CA -0.618 56.723 57.345 -0.008 0.000 2.483 301 W CB -0.237 29.197 29.460 -0.044 0.000 1.339 301 W HN -0.164 nan 8.180 nan 0.000 0.549 302 S N 0.019 115.814 115.700 0.160 0.000 2.600 302 S HA 0.544 5.015 4.470 0.002 0.000 0.265 302 S C 1.533 176.278 174.600 0.241 0.000 1.325 302 S CA 0.040 58.342 58.200 0.170 0.000 1.002 302 S CB 1.669 64.901 63.200 0.053 0.000 0.921 302 S HN 0.237 nan 8.310 nan 0.000 0.554 303 A N 1.021 123.970 122.820 0.215 0.000 1.948 303 A HA -0.180 4.141 4.320 0.002 0.000 0.220 303 A C 2.156 179.715 177.584 -0.042 0.000 1.177 303 A CA 1.783 53.839 52.037 0.031 0.000 0.636 303 A CB -1.235 17.712 19.000 -0.087 0.000 0.815 303 A HN 1.036 nan 8.150 nan 0.000 0.449 304 E N -0.315 119.844 120.200 -0.070 0.000 2.418 304 E HA -0.132 4.219 4.350 0.002 0.000 0.197 304 E C 1.506 177.895 176.600 -0.351 0.000 1.026 304 E CA 0.559 56.869 56.400 -0.150 0.000 0.862 304 E CB -0.259 29.377 29.700 -0.108 0.000 0.799 304 E HN 0.608 nan 8.360 nan 0.000 0.518 305 R N 1.167 121.414 120.500 -0.421 0.000 2.319 305 R HA 0.042 4.383 4.340 0.002 0.000 0.204 305 R C 1.779 177.892 176.300 -0.310 0.000 0.954 305 R CA 0.761 56.374 56.100 -0.810 0.000 1.066 305 R CB 0.082 30.023 30.300 -0.598 0.000 0.991 305 R HN 0.261 nan 8.270 nan 0.000 0.486 306 S N 0.148 115.788 115.700 -0.101 0.000 2.603 306 S HA 0.035 4.506 4.470 0.002 0.000 0.220 306 S C 0.714 175.247 174.600 -0.111 0.000 0.967 306 S CA -0.271 57.963 58.200 0.057 0.000 0.920 306 S CB 0.047 63.343 63.200 0.160 0.000 0.773 306 S HN 0.157 nan 8.310 nan 0.000 0.529 307 R N 0.942 121.340 120.500 -0.169 0.000 2.570 307 R HA 0.208 4.549 4.340 0.002 0.000 0.277 307 R C -0.196 176.079 176.300 -0.042 0.000 1.039 307 R CA -0.488 55.515 56.100 -0.162 0.000 1.065 307 R CB 0.124 30.404 30.300 -0.035 0.000 0.964 307 R HN 0.281 nan 8.270 nan 0.000 0.428 308 L N 4.058 125.219 121.223 -0.103 0.000 2.559 308 L HA -0.165 4.176 4.340 0.002 0.000 0.282 308 L C 0.435 177.333 176.870 0.047 0.000 1.232 308 L CA 1.000 55.839 54.840 -0.003 0.000 0.885 308 L CB 0.028 42.075 42.059 -0.021 0.000 1.131 308 L HN 0.744 nan 8.230 nan 0.000 0.498 309 N N 2.003 120.749 118.700 0.078 0.000 2.800 309 N HA -0.332 4.409 4.740 0.002 0.000 0.250 309 N C -0.466 175.082 175.510 0.065 0.000 1.078 309 N CA 0.939 54.027 53.050 0.064 0.000 0.804 309 N CB -1.656 36.851 38.487 0.033 0.000 1.135 309 N HN 0.635 nan 8.380 nan 0.000 0.565 310 Y N 2.949 123.242 120.300 -0.012 0.000 2.717 310 Y HA 0.067 4.618 4.550 0.002 0.000 0.330 310 Y C -0.853 175.031 175.900 -0.027 0.000 1.217 310 Y CA -0.545 57.540 58.100 -0.026 0.000 1.506 310 Y CB 0.769 39.212 38.460 -0.028 0.000 1.268 310 Y HN 0.027 nan 8.280 nan 0.000 0.561 311 P HA -0.074 nan 4.420 nan 0.000 0.231 311 P C -0.618 176.581 177.300 -0.168 0.000 1.168 311 P CA 0.867 63.814 63.100 -0.254 0.000 0.779 311 P CB 0.440 31.958 31.700 -0.304 0.000 0.844 312 E N 0.503 120.612 120.200 -0.152 0.000 2.255 312 E HA 0.243 4.594 4.350 0.002 0.000 0.256 312 E C -0.341 176.228 176.600 -0.052 0.000 0.887 312 E CA -0.611 55.747 56.400 -0.069 0.000 0.782 312 E CB 0.558 30.210 29.700 -0.081 0.000 1.214 312 E HN -0.163 nan 8.360 nan 0.000 0.417 313 N N 1.504 120.074 118.700 -0.216 0.000 1.387 313 N HA -0.220 4.521 4.740 0.002 0.000 0.119 313 N C -0.051 175.342 175.510 -0.196 0.000 0.852 313 N CA 1.343 54.051 53.050 -0.569 0.000 0.874 313 N CB -1.229 36.367 38.487 -1.485 0.000 0.970 313 N HN 0.729 nan 8.380 nan 0.000 0.642 314 G N -2.302 106.362 108.800 -0.228 0.000 2.554 314 G HA2 0.410 4.371 3.960 0.002 0.000 0.306 314 G HA3 0.410 4.371 3.960 0.002 0.000 0.306 314 G C -2.106 172.934 174.900 0.234 0.000 1.320 314 G CA -0.174 44.990 45.100 0.106 0.000 0.800 314 G HN 0.638 nan 8.290 nan 0.000 0.481 315 W N 1.388 122.752 121.300 0.107 0.000 2.266 315 W HA 0.677 5.339 4.660 0.003 0.000 0.317 315 W C -0.501 176.105 176.519 0.145 0.000 1.310 315 W CA 0.005 57.417 57.345 0.112 0.000 1.207 315 W CB 1.166 30.660 29.460 0.058 0.000 1.199 315 W HN 0.418 nan 8.180 nan 0.000 0.544 316 T N 9.290 123.428 114.554 -0.693 0.000 2.881 316 T HA 0.357 4.707 4.350 0.002 0.000 0.290 316 T C -2.434 171.563 174.700 -1.171 0.000 1.000 316 T CA -1.180 60.253 62.100 -1.111 0.000 0.978 316 T CB 2.024 70.367 68.868 -0.874 0.000 0.997 316 T HN 0.242 nan 8.240 nan 0.000 0.443 317 P HA 0.226 nan 4.420 nan 0.000 0.275 317 P C 0.931 178.022 177.300 -0.348 0.000 1.266 317 P CA -0.249 62.493 63.100 -0.596 0.000 0.793 317 P CB 0.599 31.997 31.700 -0.504 0.000 1.074 318 G N -0.516 108.169 108.800 -0.191 0.000 2.484 318 G HA2 -0.048 3.913 3.960 0.002 0.000 0.218 318 G HA3 -0.048 3.913 3.960 0.002 0.000 0.218 318 G C 0.373 175.199 174.900 -0.122 0.000 1.130 318 G CA 0.458 45.492 45.100 -0.111 0.000 0.784 318 G HN 0.462 nan 8.290 nan 0.000 0.543 319 E N 0.442 120.525 120.200 -0.195 0.000 2.367 319 E HA 0.227 4.578 4.350 0.002 0.000 0.273 319 E C -1.626 174.792 176.600 -0.302 0.000 0.903 319 E CA -0.690 55.594 56.400 -0.192 0.000 0.764 319 E CB 1.636 31.259 29.700 -0.128 0.000 1.252 319 E HN -0.041 nan 8.360 nan 0.000 0.446 320 D N 1.485 121.708 120.400 -0.295 0.000 2.468 320 D HA 0.195 4.836 4.640 0.002 0.000 0.218 320 D C -0.378 175.785 176.300 -0.228 0.000 1.155 320 D CA 0.261 53.965 54.000 -0.494 0.000 0.924 320 D CB 0.609 41.152 40.800 -0.427 0.000 1.029 320 D HN 0.208 nan 8.370 nan 0.000 0.515 321 S N 1.418 116.961 115.700 -0.262 0.000 2.564 321 S HA 0.208 4.679 4.470 0.002 0.000 0.274 321 S C 0.474 175.144 174.600 0.117 0.000 1.124 321 S CA -0.846 57.389 58.200 0.059 0.000 0.869 321 S CB 0.859 64.022 63.200 -0.062 0.000 1.105 321 S HN 0.371 nan 8.310 nan 0.000 0.472 322 Y N 2.654 123.149 120.300 0.325 0.000 2.616 322 Y HA 0.361 4.912 4.550 0.002 0.000 0.296 322 Y C 1.562 177.583 175.900 0.202 0.000 1.154 322 Y CA 0.552 58.839 58.100 0.312 0.000 1.325 322 Y CB -0.204 38.419 38.460 0.272 0.000 1.007 322 Y HN 0.598 nan 8.280 nan 0.000 0.542 323 R N 0.906 121.094 120.500 -0.520 0.000 2.310 323 R HA 0.071 4.412 4.340 0.002 0.000 0.202 323 R C 0.094 176.360 176.300 -0.057 0.000 0.933 323 R CA 0.090 55.977 56.100 -0.354 0.000 1.054 323 R CB 0.091 30.127 30.300 -0.439 0.000 0.985 323 R HN 0.371 nan 8.270 nan 0.000 0.489 324 E N 0.495 120.675 120.200 -0.033 0.000 2.312 324 E HA 0.197 4.548 4.350 0.002 0.000 0.259 324 E C -0.153 176.550 176.600 0.173 0.000 1.122 324 E CA -0.195 56.178 56.400 -0.044 0.000 0.922 324 E CB 1.075 30.736 29.700 -0.066 0.000 1.109 324 E HN 0.129 nan 8.360 nan 0.000 0.442 325 W N 0.011 121.382 121.300 0.119 0.000 3.161 325 W HA 0.573 5.234 4.660 0.001 0.000 0.314 325 W C -1.770 174.507 176.519 -0.404 0.000 1.245 325 W CA -0.797 56.499 57.345 -0.081 0.000 1.191 325 W CB 0.266 29.607 29.460 -0.198 0.000 1.392 325 W HN 0.405 nan 8.180 nan 0.000 0.568 326 I N 2.413 122.821 120.570 -0.270 0.000 2.647 326 I HA 0.471 4.642 4.170 0.002 0.000 0.295 326 I C -0.771 175.238 176.117 -0.180 0.000 1.078 326 I CA -0.644 60.292 61.300 -0.607 0.000 1.048 326 I CB 2.277 39.488 38.000 -1.316 0.000 1.239 326 I HN 0.528 nan 8.210 nan 0.000 0.421 327 Q N 5.636 125.442 119.800 0.011 0.000 2.511 327 Q HA 0.759 5.100 4.340 0.002 0.000 0.289 327 Q C -2.179 173.962 176.000 0.236 0.000 1.021 327 Q CA -0.931 54.937 55.803 0.108 0.000 0.785 327 Q CB 2.493 31.313 28.738 0.137 0.000 1.472 327 Q HN 0.545 nan 8.270 nan 0.000 0.411 328 V N 1.187 121.263 119.914 0.270 0.000 2.709 328 V HA 0.384 4.505 4.120 0.002 0.000 0.308 328 V C -1.761 174.383 176.094 0.083 0.000 1.062 328 V CA -0.493 61.922 62.300 0.192 0.000 0.901 328 V CB 2.002 33.937 31.823 0.187 0.000 1.003 328 V HN 0.935 nan 8.190 nan 0.000 0.425 329 D N 5.041 125.382 120.400 -0.099 0.000 2.380 329 D HA 0.282 4.923 4.640 0.002 0.000 0.230 329 D C 1.010 177.080 176.300 -0.384 0.000 1.154 329 D CA -0.081 53.567 54.000 -0.587 0.000 0.859 329 D CB 1.231 41.705 40.800 -0.544 0.000 1.045 329 D HN 0.545 nan 8.370 nan 0.000 0.495 330 L N 3.124 124.127 121.223 -0.367 0.000 2.456 330 L HA 0.094 4.435 4.340 0.002 0.000 0.224 330 L C 1.964 178.690 176.870 -0.240 0.000 1.148 330 L CA 0.774 55.474 54.840 -0.234 0.000 0.825 330 L CB -0.320 41.643 42.059 -0.159 0.000 0.937 330 L HN 0.767 nan 8.230 nan 0.000 0.450 331 G N -0.250 108.364 108.800 -0.310 0.000 2.317 331 G HA2 -0.246 3.715 3.960 0.002 0.000 0.227 331 G HA3 -0.246 3.715 3.960 0.002 0.000 0.227 331 G C 0.121 174.913 174.900 -0.179 0.000 1.042 331 G CA 0.050 45.013 45.100 -0.229 0.000 0.623 331 G HN 0.192 nan 8.290 nan 0.000 0.509 332 L N -0.210 120.912 121.223 -0.169 0.000 2.600 332 L HA 0.557 4.898 4.340 0.002 0.000 0.257 332 L C 0.059 176.854 176.870 -0.125 0.000 1.048 332 L CA -1.280 53.486 54.840 -0.124 0.000 0.869 332 L CB 1.784 43.783 42.059 -0.100 0.000 1.482 332 L HN 0.065 nan 8.230 nan 0.000 0.408 333 L N 2.227 123.384 121.223 -0.110 0.000 2.455 333 L HA 0.275 4.616 4.340 0.002 0.000 0.272 333 L C -0.115 176.673 176.870 -0.137 0.000 1.174 333 L CA -0.040 54.729 54.840 -0.119 0.000 0.869 333 L CB 0.026 42.007 42.059 -0.130 0.000 1.130 333 L HN 0.437 nan 8.230 nan 0.000 0.474 334 R N 2.116 122.543 120.500 -0.122 0.000 2.888 334 R HA 0.504 4.845 4.340 0.002 0.000 0.264 334 R C -1.095 175.143 176.300 -0.105 0.000 1.045 334 R CA -1.042 54.999 56.100 -0.098 0.000 0.962 334 R CB 1.256 31.546 30.300 -0.016 0.000 1.210 334 R HN 0.164 nan 8.270 nan 0.000 0.479 335 F N 0.357 120.352 119.950 0.075 0.000 2.427 335 F HA 0.291 4.820 4.527 0.003 0.000 0.352 335 F C 0.496 176.356 175.800 0.100 0.000 1.100 335 F CA -0.316 57.746 58.000 0.104 0.000 1.191 335 F CB 0.957 40.045 39.000 0.146 0.000 1.128 335 F HN -0.105 nan 8.300 nan 0.000 0.533 336 V N 2.839 122.959 119.914 0.344 0.000 2.448 336 V HA 0.335 4.456 4.120 0.002 0.000 0.295 336 V C 0.341 176.593 176.094 0.264 0.000 1.025 336 V CA -0.407 62.048 62.300 0.258 0.000 0.859 336 V CB 1.608 33.595 31.823 0.274 0.000 0.988 336 V HN 0.926 nan 8.190 nan 0.000 0.431 337 T N 0.267 114.842 114.554 0.035 0.000 2.975 337 T HA 0.694 5.045 4.350 0.002 0.000 0.261 337 T C 0.265 174.615 174.700 -0.583 0.000 0.984 337 T CA 0.491 62.523 62.100 -0.113 0.000 0.911 337 T CB 0.769 69.590 68.868 -0.078 0.000 1.127 337 T HN 1.141 nan 8.240 nan 0.000 0.514 338 A N 0.854 123.288 122.820 -0.644 0.000 2.586 338 A HA 0.738 5.059 4.320 0.002 0.000 0.291 338 A C -1.217 176.221 177.584 -0.244 0.000 1.062 338 A CA -0.459 51.192 52.037 -0.643 0.000 0.666 338 A CB 1.231 20.016 19.000 -0.358 0.000 1.281 338 A HN 1.056 nan 8.150 nan 0.000 0.421 339 V N -1.490 118.348 119.914 -0.127 0.000 3.001 339 V HA 1.035 5.156 4.120 0.002 0.000 0.314 339 V C 0.071 176.313 176.094 0.247 0.000 1.099 339 V CA -0.060 62.318 62.300 0.131 0.000 0.989 339 V CB 1.626 33.490 31.823 0.068 0.000 1.040 339 V HN 2.039 nan 8.190 nan 0.000 0.434 340 G N 0.970 109.980 108.800 0.351 0.000 2.591 340 G HA2 0.767 4.728 3.960 0.002 0.000 0.306 340 G HA3 0.767 4.728 3.960 0.002 0.000 0.306 340 G C -0.554 174.495 174.900 0.249 0.000 1.334 340 G CA -0.063 45.228 45.100 0.318 0.000 0.981 340 G HN 1.487 nan 8.290 nan 0.000 0.491 341 T N -1.085 113.595 114.554 0.209 0.000 2.906 341 T HA 0.790 5.141 4.350 0.002 0.000 0.295 341 T C -0.619 174.191 174.700 0.184 0.000 1.075 341 T CA -0.752 61.461 62.100 0.188 0.000 1.005 341 T CB 2.421 71.353 68.868 0.106 0.000 1.136 341 T HN 0.545 nan 8.240 nan 0.000 0.498 342 Q N -0.194 119.721 119.800 0.192 0.000 2.495 342 Q HA 0.668 5.009 4.340 0.002 0.000 0.287 342 Q C 0.254 176.393 176.000 0.231 0.000 1.078 342 Q CA -1.312 54.602 55.803 0.184 0.000 0.793 342 Q CB 2.301 31.135 28.738 0.160 0.000 1.459 342 Q HN 0.991 nan 8.270 nan 0.000 0.422 343 G N -0.005 108.945 108.800 0.251 0.000 2.630 343 G HA2 0.769 4.730 3.960 0.002 0.000 0.223 343 G HA3 0.769 4.730 3.960 0.002 0.000 0.223 343 G C -1.119 173.957 174.900 0.294 0.000 1.434 343 G CA -0.026 45.270 45.100 0.327 0.000 1.057 343 G HN 0.645 nan 8.290 nan 0.000 0.570 344 A N -1.523 121.507 122.820 0.351 0.000 2.604 344 A HA 0.635 4.956 4.320 0.002 0.000 0.295 344 A C -1.145 176.680 177.584 0.401 0.000 1.067 344 A CA -0.587 51.647 52.037 0.328 0.000 0.683 344 A CB 1.022 20.220 19.000 0.331 0.000 1.281 344 A HN 0.545 nan 8.150 nan 0.000 0.407 345 I N 1.522 122.271 120.570 0.298 0.000 2.359 345 I HA 0.324 4.495 4.170 0.002 0.000 0.294 345 I C 0.918 177.233 176.117 0.329 0.000 0.987 345 I CA -0.475 61.003 61.300 0.296 0.000 1.225 345 I CB 1.922 40.025 38.000 0.171 0.000 1.366 345 I HN 0.654 nan 8.210 nan 0.000 0.466 346 S N 5.586 121.575 115.700 0.482 0.000 2.516 346 S HA 0.010 4.481 4.470 0.002 0.000 0.282 346 S C 1.184 175.912 174.600 0.214 0.000 1.286 346 S CA -0.183 58.296 58.200 0.466 0.000 1.066 346 S CB 0.464 64.035 63.200 0.619 0.000 0.884 346 S HN 0.739 nan 8.310 nan 0.000 0.491 347 K N 3.494 123.952 120.400 0.097 0.000 2.147 347 K HA -0.096 4.225 4.320 0.002 0.000 0.205 347 K C 1.540 178.188 176.600 0.081 0.000 1.049 347 K CA 1.279 57.597 56.287 0.053 0.000 0.936 347 K CB -0.014 32.478 32.500 -0.013 0.000 0.722 347 K HN 0.663 nan 8.250 nan 0.000 0.446 348 E N -0.292 119.983 120.200 0.125 0.000 2.028 348 E HA -0.114 4.237 4.350 0.002 0.000 0.190 348 E C 1.971 178.639 176.600 0.114 0.000 0.984 348 E CA 1.919 58.392 56.400 0.121 0.000 0.800 348 E CB -0.028 29.766 29.700 0.157 0.000 0.758 348 E HN 0.544 nan 8.360 nan 0.000 0.448 349 T N -2.796 111.846 114.554 0.147 0.000 2.990 349 T HA 0.191 4.542 4.350 0.002 0.000 0.250 349 T C 0.640 175.397 174.700 0.094 0.000 1.041 349 T CA 0.179 62.347 62.100 0.113 0.000 1.010 349 T CB 0.416 69.357 68.868 0.123 0.000 1.003 349 T HN -0.098 nan 8.240 nan 0.000 0.499 350 K N 0.465 120.936 120.400 0.118 0.000 3.472 350 K HA -0.125 4.196 4.320 0.002 0.000 0.315 350 K C -0.127 176.518 176.600 0.075 0.000 1.320 350 K CA 0.789 57.133 56.287 0.095 0.000 0.962 350 K CB -1.896 30.640 32.500 0.060 0.000 1.251 350 K HN 0.551 nan 8.250 nan 0.000 0.443 351 K N 1.253 121.695 120.400 0.070 0.000 2.355 351 K HA 0.104 4.425 4.320 0.002 0.000 0.270 351 K C -0.165 176.371 176.600 -0.106 0.000 1.003 351 K CA 0.219 56.457 56.287 -0.082 0.000 0.957 351 K CB 0.455 32.832 32.500 -0.206 0.000 0.939 351 K HN 0.021 nan 8.250 nan 0.000 0.482 352 K N 2.873 123.139 120.400 -0.223 0.000 2.293 352 K HA 0.252 4.573 4.320 0.002 0.000 0.267 352 K C -1.184 175.278 176.600 -0.230 0.000 1.010 352 K CA -0.466 55.792 56.287 -0.048 0.000 0.875 352 K CB 0.850 33.397 32.500 0.079 0.000 1.106 352 K HN 0.372 nan 8.250 nan 0.000 0.450 353 Y N 2.262 122.662 120.300 0.167 0.000 2.429 353 Y HA 0.423 4.974 4.550 0.002 0.000 0.342 353 Y C -0.442 175.603 175.900 0.242 0.000 1.004 353 Y CA -0.836 57.303 58.100 0.065 0.000 1.075 353 Y CB 1.460 39.914 38.460 -0.010 0.000 1.214 353 Y HN 0.492 nan 8.280 nan 0.000 0.455 354 Y N -1.497 118.958 120.300 0.257 0.000 2.604 354 Y HA 0.668 5.219 4.550 0.001 0.000 0.331 354 Y C -2.005 174.065 175.900 0.283 0.000 1.158 354 Y CA -1.749 56.495 58.100 0.239 0.000 1.056 354 Y CB 0.275 38.852 38.460 0.196 0.000 1.330 354 Y HN 0.268 nan 8.280 nan 0.000 0.457 355 V N 3.516 123.700 119.914 0.450 0.000 2.432 355 V HA 0.267 4.388 4.120 0.002 0.000 0.275 355 V C 0.472 176.864 176.094 0.497 0.000 1.043 355 V CA -0.482 62.089 62.300 0.452 0.000 0.925 355 V CB 1.273 33.332 31.823 0.394 0.000 0.985 355 V HN 0.925 nan 8.190 nan 0.000 0.466 356 K N 2.244 122.903 120.400 0.432 0.000 2.166 356 K HA 0.104 4.425 4.320 0.002 0.000 0.201 356 K C 0.645 177.424 176.600 0.298 0.000 1.052 356 K CA 0.947 57.450 56.287 0.360 0.000 0.969 356 K CB 0.323 32.973 32.500 0.250 0.000 0.761 356 K HN 0.832 nan 8.250 nan 0.000 0.459 357 T N -1.455 113.280 114.554 0.302 0.000 2.900 357 T HA 0.533 4.884 4.350 0.002 0.000 0.303 357 T C -1.142 173.777 174.700 0.365 0.000 1.142 357 T CA -0.998 61.233 62.100 0.218 0.000 1.007 357 T CB 1.414 70.335 68.868 0.089 0.000 1.156 357 T HN 0.205 nan 8.240 nan 0.000 0.490 358 Y N -1.374 119.086 120.300 0.266 0.000 2.624 358 Y HA 0.782 5.333 4.550 0.002 0.000 0.334 358 Y C -1.135 174.964 175.900 0.332 0.000 1.155 358 Y CA -1.466 56.800 58.100 0.277 0.000 1.046 358 Y CB 1.134 39.741 38.460 0.246 0.000 1.316 358 Y HN 0.737 nan 8.280 nan 0.000 0.457 359 K N 1.927 122.596 120.400 0.448 0.000 2.123 359 K HA 0.731 5.052 4.320 0.002 0.000 0.248 359 K C -1.256 175.608 176.600 0.441 0.000 0.969 359 K CA -0.813 55.719 56.287 0.410 0.000 0.882 359 K CB 1.985 34.639 32.500 0.257 0.000 1.080 359 K HN 0.670 nan 8.250 nan 0.000 0.441 360 I N 1.644 122.448 120.570 0.389 0.000 2.466 360 I HA 0.203 4.374 4.170 0.002 0.000 0.289 360 I C -1.013 175.209 176.117 0.174 0.000 1.026 360 I CA -0.870 60.565 61.300 0.225 0.000 1.078 360 I CB 1.978 40.050 38.000 0.120 0.000 1.249 360 I HN 0.433 nan 8.210 nan 0.000 0.429 361 D N 5.350 125.819 120.400 0.115 0.000 2.185 361 D HA 0.548 5.189 4.640 0.002 0.000 0.247 361 D C -0.558 175.923 176.300 0.302 0.000 1.027 361 D CA -0.101 54.003 54.000 0.173 0.000 0.861 361 D CB 2.393 43.247 40.800 0.090 0.000 1.202 361 D HN 0.272 nan 8.370 nan 0.000 0.453 362 V N -1.103 118.994 119.914 0.304 0.000 2.823 362 V HA 0.908 5.029 4.120 0.002 0.000 0.312 362 V C -0.460 175.702 176.094 0.114 0.000 1.072 362 V CA -0.619 61.836 62.300 0.257 0.000 0.937 362 V CB 2.042 33.953 31.823 0.147 0.000 1.013 362 V HN 0.428 nan 8.190 nan 0.000 0.430 363 S N 1.108 116.772 115.700 -0.060 0.000 2.546 363 S HA 0.468 4.939 4.470 0.002 0.000 0.272 363 S C 0.829 175.335 174.600 -0.156 0.000 1.140 363 S CA 0.112 58.086 58.200 -0.376 0.000 0.920 363 S CB 2.024 64.445 63.200 -1.298 0.000 1.083 363 S HN 1.872 nan 8.310 nan 0.000 0.476 364 S N 3.288 118.888 115.700 -0.167 0.000 2.453 364 S HA -0.072 4.399 4.470 0.002 0.000 0.231 364 S C 0.917 175.500 174.600 -0.028 0.000 1.005 364 S CA 1.496 59.647 58.200 -0.082 0.000 0.949 364 S CB -0.479 62.649 63.200 -0.121 0.000 0.774 364 S HN 0.860 nan 8.310 nan 0.000 0.510 365 N N -0.915 117.684 118.700 -0.169 0.000 2.075 365 N HA 0.273 5.014 4.740 0.002 0.000 0.226 365 N C 1.133 176.343 175.510 -0.500 0.000 1.343 365 N CA 0.490 53.443 53.050 -0.161 0.000 0.881 365 N CB -0.140 38.234 38.487 -0.188 0.000 1.100 365 N HN 0.541 nan 8.380 nan 0.000 0.495 366 G N 0.157 108.198 108.800 -1.266 0.000 2.179 366 G HA2 -0.320 3.641 3.960 0.002 0.000 0.260 366 G HA3 -0.320 3.641 3.960 0.002 0.000 0.260 366 G C 0.556 174.864 174.900 -0.986 0.000 0.977 366 G CA 0.719 44.652 45.100 -1.945 0.000 0.641 366 G HN 0.479 nan 8.290 nan 0.000 0.533 367 E N -0.500 119.231 120.200 -0.782 0.000 2.288 367 E HA 0.103 4.454 4.350 0.002 0.000 0.200 367 E C -0.316 176.045 176.600 -0.399 0.000 0.880 367 E CA -0.040 56.128 56.400 -0.387 0.000 0.971 367 E CB 0.437 30.007 29.700 -0.216 0.000 0.954 367 E HN 0.377 nan 8.360 nan 0.000 0.489 368 D N 0.494 120.601 120.400 -0.489 0.000 2.359 368 D HA 0.158 4.799 4.640 0.002 0.000 0.230 368 D C -1.133 174.911 176.300 -0.426 0.000 1.118 368 D CA -0.051 53.796 54.000 -0.254 0.000 0.844 368 D CB 0.443 41.221 40.800 -0.038 0.000 1.059 368 D HN 0.024 nan 8.370 nan 0.000 0.493 369 W N 2.581 123.851 121.300 -0.051 0.000 2.478 369 W HA 0.431 5.093 4.660 0.003 0.000 0.318 369 W C -0.083 176.427 176.519 -0.015 0.000 1.062 369 W CA -0.794 56.508 57.345 -0.072 0.000 1.210 369 W CB 1.407 30.785 29.460 -0.137 0.000 1.325 369 W HN 0.087 nan 8.180 nan 0.000 0.496 370 I N 2.960 123.663 120.570 0.222 0.000 2.436 370 I HA 0.236 4.407 4.170 0.002 0.000 0.289 370 I C 0.149 176.352 176.117 0.145 0.000 1.010 370 I CA -0.989 60.400 61.300 0.148 0.000 1.098 370 I CB 1.154 39.211 38.000 0.095 0.000 1.266 370 I HN 0.286 nan 8.210 nan 0.000 0.434 371 T N 6.719 121.342 114.554 0.116 0.000 2.884 371 T HA 0.446 4.797 4.350 0.002 0.000 0.298 371 T C 0.745 175.494 174.700 0.082 0.000 0.998 371 T CA -0.258 61.905 62.100 0.106 0.000 1.124 371 T CB 0.591 69.511 68.868 0.088 0.000 0.931 371 T HN 0.251 nan 8.240 nan 0.000 0.531 372 I N 3.981 124.610 120.570 0.099 0.000 2.598 372 I HA 0.141 4.312 4.170 0.002 0.000 0.284 372 I C 0.758 176.893 176.117 0.031 0.000 1.140 372 I CA 0.441 61.779 61.300 0.062 0.000 1.420 372 I CB 0.159 38.217 38.000 0.097 0.000 1.387 372 I HN 0.438 nan 8.210 nan 0.000 0.553 373 K N 4.713 125.107 120.400 -0.011 0.000 2.444 373 K HA 0.526 4.847 4.320 0.002 0.000 0.252 373 K C -1.052 175.517 176.600 -0.051 0.000 0.993 373 K CA -0.957 55.309 56.287 -0.035 0.000 0.847 373 K CB 2.200 34.692 32.500 -0.014 0.000 1.340 373 K HN 0.284 nan 8.250 nan 0.000 0.446 374 E N 0.693 120.855 120.200 -0.063 0.000 2.141 374 E HA 0.384 4.735 4.350 0.002 0.000 0.259 374 E C 0.225 176.803 176.600 -0.036 0.000 0.883 374 E CA 0.452 56.821 56.400 -0.052 0.000 0.744 374 E CB 0.857 30.513 29.700 -0.072 0.000 1.150 374 E HN 0.728 nan 8.360 nan 0.000 0.420 375 G N 5.076 113.863 108.800 -0.022 0.000 2.561 375 G HA2 -0.361 3.600 3.960 0.002 0.000 0.289 375 G HA3 -0.361 3.600 3.960 0.002 0.000 0.289 375 G C 0.589 175.480 174.900 -0.015 0.000 1.169 375 G CA 0.271 45.362 45.100 -0.016 0.000 0.980 375 G HN 0.570 nan 8.290 nan 0.000 0.550 376 N N 1.444 120.133 118.700 -0.017 0.000 2.235 376 N HA 0.129 4.870 4.740 0.002 0.000 0.209 376 N C 0.304 175.803 175.510 -0.018 0.000 1.122 376 N CA 0.447 53.488 53.050 -0.015 0.000 0.845 376 N CB 0.672 39.150 38.487 -0.014 0.000 1.004 376 N HN 0.571 nan 8.380 nan 0.000 0.499 377 K N 1.833 122.216 120.400 -0.028 0.000 2.339 377 K HA 0.366 4.687 4.320 0.002 0.000 0.264 377 K C -2.759 173.814 176.600 -0.046 0.000 0.986 377 K CA -1.918 54.347 56.287 -0.036 0.000 0.866 377 K CB 1.559 34.032 32.500 -0.045 0.000 1.103 377 K HN -0.220 nan 8.250 nan 0.000 0.441 378 P HA -0.111 nan 4.420 nan 0.000 0.264 378 P C -0.789 176.455 177.300 -0.093 0.000 1.183 378 P CA -0.189 62.892 63.100 -0.031 0.000 0.763 378 P CB 0.515 32.217 31.700 0.003 0.000 0.807 379 V N 5.494 125.312 119.914 -0.160 0.000 2.508 379 V HA 0.034 4.155 4.120 0.002 0.000 0.281 379 V C 0.737 176.604 176.094 -0.379 0.000 1.041 379 V CA 0.089 62.153 62.300 -0.393 0.000 1.016 379 V CB 0.093 31.454 31.823 -0.769 0.000 0.984 379 V HN 0.350 nan 8.190 nan 0.000 0.478 380 L N 6.433 127.463 121.223 -0.322 0.000 2.315 380 L HA 0.403 4.744 4.340 0.002 0.000 0.278 380 L C -0.277 176.414 176.870 -0.298 0.000 1.088 380 L CA -0.154 54.564 54.840 -0.203 0.000 0.899 380 L CB -0.102 41.890 42.059 -0.111 0.000 1.277 380 L HN 0.466 nan 8.230 nan 0.000 0.431 381 F N 1.606 121.379 119.950 -0.294 0.000 2.529 381 F HA 0.070 4.598 4.527 0.002 0.000 0.365 381 F C 1.141 176.702 175.800 -0.399 0.000 1.102 381 F CA -0.010 57.739 58.000 -0.418 0.000 1.271 381 F CB 0.399 38.942 39.000 -0.763 0.000 1.120 381 F HN 0.398 nan 8.300 nan 0.000 0.579 382 Q N 2.694 122.492 119.800 -0.002 0.000 2.307 382 Q HA 0.282 4.623 4.340 0.002 0.000 0.259 382 Q C 0.506 176.600 176.000 0.157 0.000 0.998 382 Q CA -0.024 55.814 55.803 0.059 0.000 0.923 382 Q CB 1.369 30.148 28.738 0.068 0.000 1.196 382 Q HN 0.937 nan 8.270 nan 0.000 0.416 383 G N 3.141 112.090 108.800 0.247 0.000 3.271 383 G HA2 0.226 4.187 3.960 0.002 0.000 0.174 383 G HA3 0.226 4.187 3.960 0.002 0.000 0.174 383 G C -0.224 174.848 174.900 0.286 0.000 1.385 383 G CA -0.511 44.843 45.100 0.424 0.000 0.979 383 G HN 0.535 nan 8.290 nan 0.000 0.610 384 N N -0.567 118.315 118.700 0.304 0.000 2.495 384 N HA 0.445 5.186 4.740 0.002 0.000 0.280 384 N C 0.542 176.095 175.510 0.072 0.000 1.168 384 N CA 0.215 53.363 53.050 0.164 0.000 0.978 384 N CB 1.598 40.182 38.487 0.162 0.000 1.191 384 N HN 0.486 nan 8.380 nan 0.000 0.497 385 T N -3.256 111.184 114.554 -0.190 0.000 3.091 385 T HA 0.269 4.620 4.350 0.002 0.000 0.277 385 T C -0.319 173.917 174.700 -0.774 0.000 0.996 385 T CA -0.388 61.545 62.100 -0.278 0.000 0.897 385 T CB -0.669 68.160 68.868 -0.065 0.000 1.109 385 T HN 0.700 nan 8.240 nan 0.000 0.534 386 N N -0.395 117.648 118.700 -1.095 0.000 3.185 386 N HA 0.381 5.122 4.740 0.002 0.000 0.238 386 N C -3.094 172.118 175.510 -0.497 0.000 1.451 386 N CA -1.570 50.985 53.050 -0.825 0.000 0.888 386 N CB 0.655 38.973 38.487 -0.281 0.000 1.413 386 N HN -0.173 nan 8.380 nan 0.000 0.511 387 P HA 0.105 nan 4.420 nan 0.000 0.261 387 P C 0.276 177.640 177.300 0.107 0.000 1.268 387 P CA 0.681 63.863 63.100 0.137 0.000 0.833 387 P CB 0.305 32.154 31.700 0.248 0.000 1.231 388 T N -5.338 109.244 114.554 0.047 0.000 2.999 388 T HA 0.127 4.478 4.350 0.002 0.000 0.247 388 T C 0.586 175.315 174.700 0.049 0.000 1.012 388 T CA -0.017 62.117 62.100 0.057 0.000 1.048 388 T CB -0.460 68.434 68.868 0.043 0.000 1.020 388 T HN -0.145 nan 8.240 nan 0.000 0.478 389 D N 1.898 122.313 120.400 0.025 0.000 2.339 389 D HA 0.444 5.085 4.640 0.002 0.000 0.245 389 D C -0.292 176.043 176.300 0.059 0.000 1.115 389 D CA -0.426 53.593 54.000 0.032 0.000 0.917 389 D CB 1.606 42.413 40.800 0.012 0.000 1.192 389 D HN 0.078 nan 8.370 nan 0.000 0.428 390 V N 1.675 121.630 119.914 0.069 0.000 2.498 390 V HA 0.222 4.343 4.120 0.002 0.000 0.279 390 V C 0.300 176.449 176.094 0.090 0.000 1.048 390 V CA -0.546 61.811 62.300 0.095 0.000 0.967 390 V CB 1.572 33.456 31.823 0.101 0.000 0.988 390 V HN 0.212 nan 8.190 nan 0.000 0.473 391 V N 5.904 125.890 119.914 0.121 0.000 2.409 391 V HA 0.441 4.562 4.120 0.002 0.000 0.291 391 V C -0.076 176.105 176.094 0.145 0.000 1.020 391 V CA -0.584 61.791 62.300 0.125 0.000 0.848 391 V CB 2.008 33.923 31.823 0.154 0.000 0.990 391 V HN 0.760 nan 8.190 nan 0.000 0.430 392 V N 2.548 122.519 119.914 0.095 0.000 2.617 392 V HA 0.961 5.082 4.120 0.002 0.000 0.298 392 V C 0.256 176.408 176.094 0.097 0.000 1.048 392 V CA -0.554 61.785 62.300 0.065 0.000 0.964 392 V CB 1.570 33.347 31.823 -0.076 0.000 1.004 392 V HN 1.026 nan 8.190 nan 0.000 0.466 393 A N 4.409 127.287 122.820 0.096 0.000 2.431 393 A HA 0.731 5.052 4.320 0.002 0.000 0.318 393 A C -0.470 177.105 177.584 -0.016 0.000 1.330 393 A CA -0.516 51.606 52.037 0.142 0.000 0.804 393 A CB 0.654 19.778 19.000 0.206 0.000 1.135 393 A HN 1.055 nan 8.150 nan 0.000 0.483 394 V N 3.431 123.350 119.914 0.008 0.000 2.465 394 V HA 0.363 4.484 4.120 0.002 0.000 0.279 394 V C -0.245 175.945 176.094 0.161 0.000 1.045 394 V CA -0.281 61.966 62.300 -0.087 0.000 0.938 394 V CB 0.562 32.337 31.823 -0.080 0.000 0.986 394 V HN 0.646 nan 8.190 nan 0.000 0.467 395 F N 5.975 125.988 119.950 0.106 0.000 2.382 395 F HA 0.387 4.914 4.527 0.001 0.000 0.331 395 F C -0.563 175.296 175.800 0.098 0.000 1.121 395 F CA -2.585 55.499 58.000 0.142 0.000 1.183 395 F CB -0.154 38.928 39.000 0.136 0.000 1.207 395 F HN 0.364 nan 8.300 nan 0.000 0.555 396 P HA -0.085 nan 4.420 nan 0.000 0.220 396 P C -0.541 176.850 177.300 0.151 0.000 1.148 396 P CA 1.348 64.552 63.100 0.173 0.000 0.803 396 P CB 0.458 32.232 31.700 0.123 0.000 0.782 397 K N -0.667 119.844 120.400 0.186 0.000 2.502 397 K HA 0.476 4.797 4.320 0.002 0.000 0.257 397 K C -2.939 173.788 176.600 0.210 0.000 0.938 397 K CA -2.353 54.022 56.287 0.146 0.000 0.819 397 K CB 1.716 34.279 32.500 0.105 0.000 1.333 397 K HN -0.237 nan 8.250 nan 0.000 0.434 398 P HA 0.152 nan 4.420 nan 0.000 0.272 398 P C -0.886 176.586 177.300 0.288 0.000 1.223 398 P CA -0.196 63.038 63.100 0.223 0.000 0.784 398 P CB 0.522 32.246 31.700 0.040 0.000 0.923 399 L N 1.858 123.300 121.223 0.365 0.000 2.333 399 L HA 0.548 4.889 4.340 0.002 0.000 0.269 399 L C 0.231 177.279 176.870 0.297 0.000 1.010 399 L CA -1.030 53.976 54.840 0.277 0.000 0.818 399 L CB 1.412 43.590 42.059 0.199 0.000 1.306 399 L HN 0.207 nan 8.230 nan 0.000 0.430 400 I N 1.074 121.743 120.570 0.165 0.000 2.321 400 I HA 0.487 4.658 4.170 0.002 0.000 0.291 400 I C -0.007 176.121 176.117 0.019 0.000 0.998 400 I CA 0.100 61.415 61.300 0.024 0.000 1.227 400 I CB 1.797 39.746 38.000 -0.086 0.000 1.368 400 I HN 0.567 nan 8.210 nan 0.000 0.466 401 T N 4.496 119.057 114.554 0.011 0.000 2.749 401 T HA 0.318 4.669 4.350 0.002 0.000 0.310 401 T C 0.185 174.883 174.700 -0.004 0.000 1.496 401 T CA -0.522 61.590 62.100 0.021 0.000 1.006 401 T CB 1.913 70.830 68.868 0.082 0.000 1.457 401 T HN 0.717 nan 8.240 nan 0.000 0.497 402 R N 0.224 120.728 120.500 0.007 0.000 2.191 402 R HA 0.391 4.732 4.340 0.002 0.000 0.196 402 R C -0.547 175.653 176.300 -0.166 0.000 0.991 402 R CA 0.277 56.323 56.100 -0.090 0.000 1.075 402 R CB 0.367 30.612 30.300 -0.091 0.000 1.040 402 R HN 0.460 nan 8.270 nan 0.000 0.526 403 F N 0.727 120.659 119.950 -0.030 0.000 2.495 403 F HA 0.445 4.973 4.527 0.001 0.000 0.327 403 F C -0.580 175.320 175.800 0.166 0.000 1.103 403 F CA -0.923 57.115 58.000 0.064 0.000 0.949 403 F CB 2.285 41.300 39.000 0.025 0.000 1.142 403 F HN -0.344 nan 8.300 nan 0.000 0.457 404 V N 3.845 123.970 119.914 0.352 0.000 2.444 404 V HA 0.531 4.652 4.120 0.002 0.000 0.294 404 V C -0.511 175.687 176.094 0.173 0.000 1.022 404 V CA -0.874 61.582 62.300 0.260 0.000 0.850 404 V CB 1.738 33.669 31.823 0.181 0.000 0.992 404 V HN 0.728 nan 8.190 nan 0.000 0.426 405 R N 5.159 125.712 120.500 0.088 0.000 2.480 405 R HA 0.695 5.036 4.340 0.002 0.000 0.306 405 R C -1.486 174.723 176.300 -0.152 0.000 0.958 405 R CA -0.607 55.398 56.100 -0.159 0.000 0.861 405 R CB 1.406 31.347 30.300 -0.599 0.000 1.171 405 R HN 0.702 nan 8.270 nan 0.000 0.445 406 I N 4.338 124.777 120.570 -0.218 0.000 2.377 406 I HA 0.290 4.461 4.170 0.002 0.000 0.293 406 I C -0.285 175.829 176.117 -0.004 0.000 0.987 406 I CA -0.690 60.504 61.300 -0.176 0.000 1.185 406 I CB 1.859 39.564 38.000 -0.491 0.000 1.341 406 I HN 0.475 nan 8.210 nan 0.000 0.455 407 K N 7.245 127.737 120.400 0.153 0.000 2.527 407 K HA 0.384 4.705 4.320 0.002 0.000 0.240 407 K C -2.597 174.215 176.600 0.353 0.000 0.989 407 K CA -1.690 54.746 56.287 0.249 0.000 0.985 407 K CB 1.151 33.780 32.500 0.215 0.000 1.221 407 K HN 0.179 nan 8.250 nan 0.000 0.458 408 P HA -0.112 nan 4.420 nan 0.000 0.262 408 P C -0.222 177.412 177.300 0.557 0.000 1.182 408 P CA 0.331 63.705 63.100 0.455 0.000 0.761 408 P CB 1.209 33.114 31.700 0.342 0.000 0.795 409 A N 2.804 125.937 122.820 0.522 0.000 1.999 409 A HA 0.283 4.604 4.320 0.002 0.000 0.200 409 A C 0.703 178.388 177.584 0.169 0.000 1.363 409 A CA 1.223 53.476 52.037 0.361 0.000 0.844 409 A CB -0.220 18.908 19.000 0.214 0.000 0.954 409 A HN 0.537 nan 8.150 nan 0.000 0.481 410 T N -3.572 111.079 114.554 0.161 0.000 2.883 410 T HA 0.610 4.961 4.350 0.002 0.000 0.301 410 T C -1.030 173.752 174.700 0.136 0.000 1.158 410 T CA -0.345 61.624 62.100 -0.218 0.000 1.007 410 T CB 1.448 70.200 68.868 -0.192 0.000 1.186 410 T HN 1.112 nan 8.240 nan 0.000 0.499 411 W N -0.048 121.271 121.300 0.031 0.000 3.066 411 W HA 0.787 5.448 4.660 0.002 0.000 0.330 411 W C -1.490 174.935 176.519 -0.157 0.000 1.253 411 W CA -0.988 56.336 57.345 -0.035 0.000 1.187 411 W CB 0.831 30.279 29.460 -0.020 0.000 1.434 411 W HN 0.839 nan 8.180 nan 0.000 0.572 412 E N 0.699 120.822 120.200 -0.128 0.000 2.158 412 E HA 0.570 4.921 4.350 0.002 0.000 0.271 412 E C 0.524 177.016 176.600 -0.180 0.000 0.911 412 E CA 0.441 56.647 56.400 -0.325 0.000 0.767 412 E CB 1.543 30.716 29.700 -0.878 0.000 1.120 412 E HN 0.664 nan 8.360 nan 0.000 0.405 413 T N 1.723 116.245 114.554 -0.053 0.000 12.380 413 T HA -0.217 4.134 4.350 0.002 0.000 0.415 413 T C 0.568 175.345 174.700 0.128 0.000 1.471 413 T CA 1.409 63.474 62.100 -0.059 0.000 2.420 413 T CB -1.613 67.047 68.868 -0.347 0.000 2.818 413 T HN 1.122 nan 8.240 nan 0.000 0.798 414 G N -0.481 108.462 108.800 0.237 0.000 2.368 414 G HA2 0.521 4.482 3.960 0.002 0.000 0.293 414 G HA3 0.521 4.482 3.960 0.002 0.000 0.293 414 G C -1.648 173.099 174.900 -0.254 0.000 1.467 414 G CA -0.793 44.297 45.100 -0.016 0.000 0.804 414 G HN 0.530 nan 8.290 nan 0.000 0.535 415 I N 1.500 121.621 120.570 -0.747 0.000 2.452 415 I HA 0.463 4.634 4.170 0.002 0.000 0.287 415 I C 0.491 176.300 176.117 -0.514 0.000 1.079 415 I CA 0.140 61.063 61.300 -0.628 0.000 1.387 415 I CB 1.307 38.789 38.000 -0.862 0.000 1.404 415 I HN 0.331 nan 8.210 nan 0.000 0.522 416 S N 7.687 123.271 115.700 -0.193 0.000 2.540 416 S HA 0.779 5.250 4.470 0.002 0.000 0.275 416 S C -0.815 173.883 174.600 0.163 0.000 1.123 416 S CA -0.707 57.441 58.200 -0.087 0.000 0.907 416 S CB 1.249 64.479 63.200 0.050 0.000 1.081 416 S HN 0.522 nan 8.310 nan 0.000 0.476 417 M N 3.203 122.982 119.600 0.299 0.000 2.484 417 M HA 0.551 5.032 4.480 0.002 0.000 0.289 417 M C -0.987 175.545 176.300 0.386 0.000 1.206 417 M CA -0.626 54.893 55.300 0.365 0.000 0.892 417 M CB 2.775 35.614 32.600 0.398 0.000 1.712 417 M HN 0.519 nan 8.290 nan 0.000 0.462 418 R N 1.587 122.277 120.500 0.316 0.000 2.750 418 R HA 0.863 5.204 4.340 0.002 0.000 0.281 418 R C -1.541 174.942 176.300 0.305 0.000 0.972 418 R CA -0.611 55.650 56.100 0.268 0.000 0.912 418 R CB 2.465 32.878 30.300 0.189 0.000 1.187 418 R HN 0.662 nan 8.270 nan 0.000 0.464 419 F N -1.041 118.926 119.950 0.027 0.000 2.686 419 F HA 0.688 5.215 4.527 0.001 0.000 0.311 419 F C -1.280 174.487 175.800 -0.055 0.000 1.128 419 F CA -1.125 56.868 58.000 -0.012 0.000 0.946 419 F CB 1.849 40.816 39.000 -0.055 0.000 1.336 419 F HN 0.330 nan 8.300 nan 0.000 0.457 420 E N 0.972 121.160 120.200 -0.020 0.000 2.312 420 E HA 0.743 5.094 4.350 0.002 0.000 0.267 420 E C -2.009 174.459 176.600 -0.219 0.000 0.894 420 E CA -0.871 55.352 56.400 -0.295 0.000 0.773 420 E CB 2.432 31.877 29.700 -0.426 0.000 1.241 420 E HN 0.688 nan 8.360 nan 0.000 0.432 421 V N 3.854 123.558 119.914 -0.350 0.000 2.495 421 V HA 0.478 4.599 4.120 0.002 0.000 0.298 421 V C -1.022 174.792 176.094 -0.466 0.000 1.031 421 V CA -0.675 61.495 62.300 -0.218 0.000 0.871 421 V CB 0.959 32.777 31.823 -0.007 0.000 0.988 421 V HN 0.605 nan 8.190 nan 0.000 0.432 422 Y N 2.261 122.523 120.300 -0.062 0.000 2.429 422 Y HA 0.899 5.450 4.550 0.002 0.000 0.342 422 Y C 0.755 176.609 175.900 -0.077 0.000 1.004 422 Y CA 0.213 58.258 58.100 -0.093 0.000 1.075 422 Y CB 2.361 40.723 38.460 -0.163 0.000 1.214 422 Y HN 0.904 nan 8.280 nan 0.000 0.455 423 G N -0.275 108.588 108.800 0.106 0.000 2.512 423 G HA2 0.440 4.401 3.960 0.002 0.000 0.181 423 G HA3 0.440 4.401 3.960 0.002 0.000 0.181 423 G C -1.323 173.645 174.900 0.114 0.000 1.173 423 G CA -0.141 45.026 45.100 0.113 0.000 0.988 423 G HN 1.246 nan 8.290 nan 0.000 0.485 424 c N -1.756 116.948 118.600 0.173 0.000 3.259 424 c HA 0.799 5.370 4.570 0.002 0.000 0.344 424 c C -0.808 173.398 174.090 0.192 0.000 1.401 424 c CA -1.303 55.115 56.329 0.148 0.000 1.219 424 c CB 0.904 43.483 42.510 0.115 0.000 1.521 424 c HN 0.958 nan 8.230 nan 0.000 0.455 425 K N 0.890 121.364 120.400 0.124 0.000 2.249 425 K HA 0.393 4.714 4.320 0.002 0.000 0.280 425 K C 0.963 177.685 176.600 0.204 0.000 1.033 425 K CA -0.284 56.060 56.287 0.094 0.000 0.946 425 K CB 1.128 33.651 32.500 0.039 0.000 1.005 425 K HN 0.596 nan 8.250 nan 0.000 0.469 426 I N 1.573 122.204 120.570 0.101 0.000 2.335 426 I HA -0.304 3.867 4.170 0.002 0.000 0.251 426 I C 2.330 178.604 176.117 0.262 0.000 1.129 426 I CA 1.643 63.032 61.300 0.148 0.000 1.402 426 I CB -0.513 37.375 38.000 -0.186 0.000 1.069 426 I HN 0.775 nan 8.210 nan 0.000 0.424 427 T N -3.079 111.554 114.554 0.132 0.000 3.113 427 T HA -0.089 4.262 4.350 0.002 0.000 0.263 427 T C 1.280 176.040 174.700 0.100 0.000 1.143 427 T CA 0.686 62.851 62.100 0.107 0.000 1.090 427 T CB -0.365 68.531 68.868 0.046 0.000 0.922 427 T HN 0.202 nan 8.240 nan 0.000 0.521 428 D N 0.442 120.894 120.400 0.088 0.000 2.310 428 D HA 0.047 4.688 4.640 0.002 0.000 0.212 428 D C -0.044 176.187 176.300 -0.115 0.000 0.965 428 D CA 0.633 54.604 54.000 -0.048 0.000 0.879 428 D CB -0.210 40.510 40.800 -0.133 0.000 0.921 428 D HN 0.529 nan 8.370 nan 0.000 0.510 429 Y N 0.105 120.451 120.300 0.078 0.000 2.307 429 Y HA 0.284 4.835 4.550 0.001 0.000 0.324 429 Y C -1.733 174.189 175.900 0.037 0.000 1.238 429 Y CA -2.508 55.626 58.100 0.057 0.000 1.280 429 Y CB 0.307 38.812 38.460 0.075 0.000 1.248 429 Y HN -0.206 nan 8.280 nan 0.000 0.508 430 P HA -0.053 nan 4.420 nan 0.000 0.268 430 P C -0.372 176.983 177.300 0.091 0.000 1.205 430 P CA -0.110 63.051 63.100 0.102 0.000 0.771 430 P CB 0.340 32.090 31.700 0.083 0.000 0.858 431 c N 2.816 121.452 118.600 0.060 0.000 3.514 431 c HA -0.128 4.443 4.570 0.002 0.000 0.286 431 c C 0.550 174.665 174.090 0.041 0.000 1.302 431 c CA 1.318 57.671 56.329 0.040 0.000 2.239 431 c CB -2.911 39.615 42.510 0.027 0.000 1.429 431 c HN 0.579 nan 8.230 nan 0.000 0.565 432 S N 0.452 116.187 115.700 0.058 0.000 3.025 432 S HA 0.367 4.838 4.470 0.002 0.000 0.251 432 S C 0.577 175.206 174.600 0.048 0.000 0.954 432 S CA 0.313 58.551 58.200 0.064 0.000 1.092 432 S CB 0.643 63.927 63.200 0.139 0.000 1.079 432 S HN 1.209 nan 8.310 nan 0.000 0.543 433 G N 1.568 110.386 108.800 0.029 0.000 2.527 433 G HA2 0.447 4.408 3.960 0.002 0.000 0.248 433 G HA3 0.447 4.408 3.960 0.002 0.000 0.248 433 G C -0.069 174.833 174.900 0.002 0.000 1.231 433 G CA -0.396 44.713 45.100 0.014 0.000 0.838 433 G HN 0.361 nan 8.290 nan 0.000 0.570 434 M N 1.788 121.383 119.600 -0.008 0.000 2.188 434 M HA 0.144 4.625 4.480 0.002 0.000 0.354 434 M C 1.038 177.333 176.300 -0.009 0.000 1.342 434 M CA -0.038 55.253 55.300 -0.015 0.000 1.117 434 M CB 1.236 33.819 32.600 -0.028 0.000 1.670 434 M HN 0.376 nan 8.290 nan 0.000 0.466 435 L N 2.228 123.449 121.223 -0.003 0.000 2.492 435 L HA 0.115 4.456 4.340 0.002 0.000 0.223 435 L C 1.304 178.173 176.870 -0.001 0.000 1.132 435 L CA 0.593 55.434 54.840 0.001 0.000 0.850 435 L CB -0.073 41.991 42.059 0.008 0.000 0.966 435 L HN 1.123 nan 8.230 nan 0.000 0.454 436 G N -2.384 106.414 108.800 -0.004 0.000 2.834 436 G HA2 -0.171 3.790 3.960 0.002 0.000 0.217 436 G HA3 -0.171 3.790 3.960 0.002 0.000 0.217 436 G C 0.799 175.696 174.900 -0.005 0.000 0.974 436 G CA -0.305 44.792 45.100 -0.004 0.000 0.826 436 G HN -0.104 nan 8.290 nan 0.000 0.584 437 M N 0.504 120.100 119.600 -0.006 0.000 2.132 437 M HA 0.070 4.551 4.480 0.002 0.000 0.263 437 M C 2.576 178.862 176.300 -0.023 0.000 1.065 437 M CA 1.486 56.779 55.300 -0.011 0.000 1.122 437 M CB -1.115 31.478 32.600 -0.012 0.000 1.365 437 M HN 0.144 nan 8.290 nan 0.000 0.411 438 V N 0.492 120.390 119.914 -0.028 0.000 2.323 438 V HA -0.190 3.931 4.120 0.002 0.000 0.244 438 V C 2.569 178.646 176.094 -0.029 0.000 1.041 438 V CA 2.016 64.295 62.300 -0.034 0.000 1.025 438 V CB -1.077 30.721 31.823 -0.042 0.000 0.656 438 V HN 0.568 nan 8.190 nan 0.000 0.451 439 S N 0.067 115.753 115.700 -0.024 0.000 2.428 439 S HA 0.128 4.599 4.470 0.002 0.000 0.230 439 S C 1.763 176.354 174.600 -0.016 0.000 1.014 439 S CA 1.132 59.320 58.200 -0.020 0.000 0.957 439 S CB 0.261 63.451 63.200 -0.017 0.000 0.784 439 S HN 1.263 nan 8.310 nan 0.000 0.499 440 G N 0.846 109.638 108.800 -0.014 0.000 2.176 440 G HA2 -0.214 3.747 3.960 0.002 0.000 0.232 440 G HA3 -0.214 3.747 3.960 0.002 0.000 0.232 440 G C 0.562 175.461 174.900 -0.003 0.000 0.986 440 G CA 0.278 45.373 45.100 -0.009 0.000 0.643 440 G HN 0.495 nan 8.290 nan 0.000 0.522 441 L N 0.180 121.401 121.223 -0.003 0.000 2.362 441 L HA 0.253 4.594 4.340 0.002 0.000 0.219 441 L C 1.331 178.204 176.870 0.005 0.000 1.134 441 L CA 0.681 55.521 54.840 -0.000 0.000 0.807 441 L CB -0.055 42.002 42.059 -0.003 0.000 0.927 441 L HN 0.312 nan 8.230 nan 0.000 0.447 442 I N 0.428 121.003 120.570 0.008 0.000 2.291 442 I HA 0.055 4.226 4.170 0.002 0.000 0.292 442 I C 0.796 176.928 176.117 0.025 0.000 1.064 442 I CA -0.300 61.012 61.300 0.020 0.000 1.269 442 I CB 0.965 38.980 38.000 0.026 0.000 1.418 442 I HN 0.086 nan 8.210 nan 0.000 0.485 443 S N 3.004 118.724 115.700 0.032 0.000 2.614 443 S HA 0.141 4.612 4.470 0.002 0.000 0.265 443 S C 0.798 175.428 174.600 0.051 0.000 1.303 443 S CA -0.682 57.538 58.200 0.033 0.000 1.000 443 S CB 1.326 64.548 63.200 0.036 0.000 0.935 443 S HN 0.543 nan 8.310 nan 0.000 0.551 444 D N 1.616 122.041 120.400 0.041 0.000 2.149 444 D HA -0.155 4.486 4.640 0.002 0.000 0.194 444 D C 2.250 178.621 176.300 0.118 0.000 1.001 444 D CA 2.136 56.171 54.000 0.057 0.000 0.849 444 D CB -0.741 40.075 40.800 0.027 0.000 0.939 444 D HN 0.748 nan 8.370 nan 0.000 0.449 445 S N -0.225 115.538 115.700 0.106 0.000 2.442 445 S HA -0.171 4.300 4.470 0.002 0.000 0.236 445 S C 1.680 176.372 174.600 0.152 0.000 1.007 445 S CA 0.771 59.049 58.200 0.129 0.000 0.965 445 S CB -0.329 62.930 63.200 0.098 0.000 0.773 445 S HN 0.320 nan 8.310 nan 0.000 0.504 446 Q N 0.156 120.040 119.800 0.139 0.000 2.403 446 Q HA 0.365 4.706 4.340 0.002 0.000 0.203 446 Q C -0.322 175.797 176.000 0.198 0.000 0.932 446 Q CA 0.273 56.170 55.803 0.156 0.000 0.945 446 Q CB 0.067 28.869 28.738 0.107 0.000 1.045 446 Q HN 0.615 nan 8.270 nan 0.000 0.511 447 I N 1.455 122.160 120.570 0.225 0.000 2.355 447 I HA 0.213 4.384 4.170 0.002 0.000 0.288 447 I C -0.003 176.378 176.117 0.440 0.000 0.999 447 I CA -0.482 60.995 61.300 0.294 0.000 1.163 447 I CB 1.551 39.692 38.000 0.235 0.000 1.316 447 I HN -0.054 nan 8.210 nan 0.000 0.454 448 T N 1.685 116.453 114.554 0.357 0.000 2.864 448 T HA 0.845 5.196 4.350 0.002 0.000 0.289 448 T C -0.329 174.328 174.700 -0.072 0.000 1.082 448 T CA -0.743 61.452 62.100 0.158 0.000 1.009 448 T CB 2.081 71.052 68.868 0.172 0.000 1.234 448 T HN 0.563 nan 8.240 nan 0.000 0.526 449 S N -0.642 114.687 115.700 -0.618 0.000 2.638 449 S HA 0.500 4.971 4.470 0.002 0.000 0.274 449 S C 1.017 174.815 174.600 -1.337 0.000 1.157 449 S CA -0.057 57.629 58.200 -0.857 0.000 0.826 449 S CB 1.118 63.758 63.200 -0.934 0.000 1.139 449 S HN 1.385 nan 8.310 nan 0.000 0.474 450 S N 0.395 115.014 115.700 -1.801 0.000 2.507 450 S HA 0.027 4.498 4.470 0.002 0.000 0.235 450 S C 0.657 174.782 174.600 -0.791 0.000 0.988 450 S CA 1.130 58.377 58.200 -1.589 0.000 0.944 450 S CB -0.757 61.488 63.200 -1.592 0.000 0.762 450 S HN 0.759 nan 8.310 nan 0.000 0.526 451 N N 1.649 119.937 118.700 -0.686 0.000 2.642 451 N HA 0.146 4.887 4.740 0.002 0.000 0.308 451 N C 0.713 175.942 175.510 -0.468 0.000 1.914 451 N CA -0.359 52.426 53.050 -0.441 0.000 0.893 451 N CB 0.485 38.790 38.487 -0.304 0.000 1.322 451 N HN 0.668 nan 8.380 nan 0.000 0.490 452 Q N -1.606 117.814 119.800 -0.634 0.000 2.425 452 Q HA 0.173 4.514 4.340 0.002 0.000 0.204 452 Q C 1.091 176.898 176.000 -0.323 0.000 0.933 452 Q CA 0.683 55.964 55.803 -0.871 0.000 0.939 452 Q CB 0.127 28.165 28.738 -1.167 0.000 1.044 452 Q HN 0.244 nan 8.270 nan 0.000 0.513 453 G N 0.914 109.604 108.800 -0.183 0.000 2.920 453 G HA2 -0.113 3.848 3.960 0.002 0.000 0.208 453 G HA3 -0.113 3.848 3.960 0.002 0.000 0.208 453 G C 0.029 174.932 174.900 0.006 0.000 1.159 453 G CA -0.171 44.897 45.100 -0.054 0.000 0.784 453 G HN 0.349 nan 8.290 nan 0.000 0.535 454 D N 0.114 120.525 120.400 0.019 0.000 2.345 454 D HA 0.114 4.755 4.640 0.002 0.000 0.247 454 D C 1.341 177.720 176.300 0.132 0.000 1.108 454 D CA -0.484 53.558 54.000 0.069 0.000 0.894 454 D CB 0.951 41.791 40.800 0.067 0.000 1.203 454 D HN 0.046 nan 8.370 nan 0.000 0.430 455 R N 2.246 122.807 120.500 0.102 0.000 2.119 455 R HA -0.164 4.177 4.340 0.002 0.000 0.246 455 R C 1.174 177.546 176.300 0.119 0.000 1.146 455 R CA 1.275 57.433 56.100 0.098 0.000 0.962 455 R CB -0.108 30.236 30.300 0.073 0.000 0.863 455 R HN 0.471 nan 8.270 nan 0.000 0.442 456 N N -0.394 118.396 118.700 0.150 0.000 2.398 456 N HA -0.084 4.657 4.740 0.002 0.000 0.188 456 N C -0.290 175.332 175.510 0.187 0.000 1.122 456 N CA 0.110 53.252 53.050 0.153 0.000 0.866 456 N CB 0.028 38.640 38.487 0.208 0.000 0.970 456 N HN 0.321 nan 8.380 nan 0.000 0.462 457 W N 1.533 122.856 121.300 0.039 0.000 2.303 457 W HA 0.293 4.954 4.660 0.002 0.000 0.318 457 W C -0.936 175.595 176.519 0.021 0.000 1.362 457 W CA -0.188 57.172 57.345 0.025 0.000 1.234 457 W CB 0.351 29.810 29.460 -0.003 0.000 1.248 457 W HN -0.136 nan 8.180 nan 0.000 0.546 458 M N 9.848 128.884 119.600 -0.940 0.000 2.265 458 M HA 0.207 4.688 4.480 0.002 0.000 0.251 458 M C -2.153 173.556 176.300 -0.985 0.000 1.005 458 M CA -1.401 53.390 55.300 -0.847 0.000 0.998 458 M CB 1.960 34.337 32.600 -0.371 0.000 2.070 458 M HN 0.046 nan 8.290 nan 0.000 0.476 459 P HA -0.149 nan 4.420 nan 0.000 0.218 459 P C 0.881 177.987 177.300 -0.323 0.000 1.148 459 P CA 1.107 63.849 63.100 -0.597 0.000 0.822 459 P CB 0.256 31.810 31.700 -0.243 0.000 0.784 460 E N 0.345 120.385 120.200 -0.267 0.000 2.147 460 E HA -0.247 4.104 4.350 0.002 0.000 0.199 460 E C 1.648 178.151 176.600 -0.162 0.000 1.005 460 E CA 1.621 57.918 56.400 -0.171 0.000 0.810 460 E CB -1.077 28.535 29.700 -0.146 0.000 0.736 460 E HN 0.098 nan 8.360 nan 0.000 0.460 461 N N -0.153 118.423 118.700 -0.207 0.000 2.348 461 N HA -0.136 4.605 4.740 0.002 0.000 0.185 461 N C 1.372 176.821 175.510 -0.102 0.000 1.019 461 N CA 1.273 54.233 53.050 -0.149 0.000 0.880 461 N CB -0.118 38.279 38.487 -0.151 0.000 0.965 461 N HN 0.394 nan 8.380 nan 0.000 0.437 462 I N -0.180 120.323 120.570 -0.112 0.000 3.860 462 I HA 0.032 4.203 4.170 0.002 0.000 0.319 462 I C 0.179 176.265 176.117 -0.051 0.000 1.279 462 I CA -0.020 61.248 61.300 -0.054 0.000 1.220 462 I CB 0.178 38.167 38.000 -0.018 0.000 1.027 462 I HN -0.160 nan 8.210 nan 0.000 0.428 463 R N 1.766 122.227 120.500 -0.065 0.000 2.298 463 R HA 0.255 4.596 4.340 0.002 0.000 0.310 463 R C -0.332 175.932 176.300 -0.060 0.000 1.068 463 R CA -0.786 55.281 56.100 -0.055 0.000 0.957 463 R CB 0.892 31.158 30.300 -0.057 0.000 1.003 463 R HN 0.014 nan 8.270 nan 0.000 0.454 464 L N 4.907 126.097 121.223 -0.056 0.000 2.628 464 L HA -0.191 4.150 4.340 0.002 0.000 0.292 464 L C 0.976 177.805 176.870 -0.069 0.000 1.250 464 L CA 1.167 55.969 54.840 -0.064 0.000 0.892 464 L CB 0.509 42.532 42.059 -0.061 0.000 1.138 464 L HN 0.729 nan 8.230 nan 0.000 0.502 465 V N 1.497 121.362 119.914 -0.081 0.000 3.292 465 V HA -0.288 3.833 4.120 0.002 0.000 0.184 465 V C 0.583 176.633 176.094 -0.074 0.000 0.459 465 V CA 1.228 63.478 62.300 -0.082 0.000 1.088 465 V CB -3.195 28.584 31.823 -0.072 0.000 1.239 465 V HN 1.196 nan 8.190 nan 0.000 1.148 466 T N 0.989 115.498 114.554 -0.075 0.000 2.932 466 T HA 0.449 4.800 4.350 0.002 0.000 0.312 466 T C 1.334 175.989 174.700 -0.075 0.000 1.071 466 T CA 0.603 62.660 62.100 -0.072 0.000 1.128 466 T CB 1.252 70.073 68.868 -0.077 0.000 0.984 466 T HN 1.764 nan 8.240 nan 0.000 0.549 467 S N 3.476 119.136 115.700 -0.067 0.000 2.548 467 S HA 0.192 4.663 4.470 0.002 0.000 0.215 467 S C 0.855 175.415 174.600 -0.065 0.000 0.976 467 S CA -0.338 57.824 58.200 -0.064 0.000 0.908 467 S CB 0.013 63.181 63.200 -0.054 0.000 0.781 467 S HN 0.690 nan 8.310 nan 0.000 0.519 468 R N 1.792 122.248 120.500 -0.073 0.000 2.340 468 R HA 0.390 4.731 4.340 0.002 0.000 0.300 468 R C -0.642 175.604 176.300 -0.090 0.000 1.069 468 R CA -0.013 56.038 56.100 -0.082 0.000 0.984 468 R CB 0.706 30.951 30.300 -0.091 0.000 1.003 468 R HN 0.218 nan 8.270 nan 0.000 0.459 469 S N 1.723 117.364 115.700 -0.099 0.000 2.462 469 S HA 0.762 5.233 4.470 0.002 0.000 0.294 469 S C -0.627 173.871 174.600 -0.169 0.000 1.144 469 S CA 0.148 58.275 58.200 -0.123 0.000 1.088 469 S CB 1.416 64.543 63.200 -0.123 0.000 1.009 469 S HN 0.883 nan 8.310 nan 0.000 0.484 470 G N 3.281 111.954 108.800 -0.212 0.000 2.339 470 G HA2 0.204 4.165 3.960 0.002 0.000 0.302 470 G HA3 0.204 4.165 3.960 0.002 0.000 0.302 470 G C -1.647 173.146 174.900 -0.179 0.000 1.425 470 G CA -1.105 43.830 45.100 -0.276 0.000 0.899 470 G HN 0.685 nan 8.290 nan 0.000 0.619 471 W N 0.457 121.753 121.300 -0.008 0.000 2.193 471 W HA 0.413 5.073 4.660 0.001 0.000 0.338 471 W C 1.402 177.929 176.519 0.013 0.000 1.310 471 W CA 0.118 57.471 57.345 0.012 0.000 1.243 471 W CB 1.094 30.570 29.460 0.027 0.000 1.165 471 W HN 0.855 nan 8.180 nan 0.000 0.566 472 A N 2.412 125.425 122.820 0.323 0.000 1.898 472 A HA 0.054 4.375 4.320 0.002 0.000 0.214 472 A C 0.305 178.081 177.584 0.321 0.000 1.183 472 A CA 0.914 53.080 52.037 0.215 0.000 0.622 472 A CB -0.131 18.956 19.000 0.146 0.000 0.824 472 A HN 0.461 nan 8.150 nan 0.000 0.444 473 L N 0.565 121.931 121.223 0.238 0.000 2.415 473 L HA 0.519 4.860 4.340 0.002 0.000 0.268 473 L C -2.935 173.915 176.870 -0.034 0.000 0.984 473 L CA -2.557 52.350 54.840 0.112 0.000 0.853 473 L CB 1.736 43.780 42.059 -0.026 0.000 1.215 473 L HN -0.113 nan 8.230 nan 0.000 0.419 474 P HA 0.218 nan 4.420 nan 0.000 0.269 474 P C -2.644 174.456 177.300 -0.333 0.000 1.215 474 P CA -0.883 62.099 63.100 -0.197 0.000 0.780 474 P CB -0.226 31.499 31.700 0.041 0.000 0.898 475 P HA 0.178 nan 4.420 nan 0.000 0.275 475 P C -1.030 176.117 177.300 -0.255 0.000 1.228 475 P CA -0.098 62.772 63.100 -0.383 0.000 0.786 475 P CB 0.558 32.007 31.700 -0.418 0.000 0.927 476 A N 4.403 127.078 122.820 -0.243 0.000 3.082 476 A HA 0.411 4.732 4.320 0.002 0.000 0.328 476 A C -1.507 175.923 177.584 -0.257 0.000 1.089 476 A CA -1.049 50.864 52.037 -0.207 0.000 0.802 476 A CB 0.400 19.298 19.000 -0.170 0.000 1.138 476 A HN 0.324 nan 8.150 nan 0.000 0.474 477 P HA -0.145 nan 4.420 nan 0.000 0.222 477 P C 0.578 177.606 177.300 -0.454 0.000 1.147 477 P CA 1.391 64.228 63.100 -0.439 0.000 0.790 477 P CB -0.078 31.289 31.700 -0.554 0.000 0.780 478 H N -1.562 117.421 119.070 -0.145 0.000 2.539 478 H HA 0.208 4.765 4.556 0.001 0.000 0.269 478 H C 1.066 176.260 175.328 -0.222 0.000 0.980 478 H CA -0.264 55.686 56.048 -0.163 0.000 1.152 478 H CB 0.099 29.815 29.762 -0.077 0.000 1.407 478 H HN 0.063 nan 8.280 nan 0.000 0.564 479 S N 0.034 115.649 115.700 -0.142 0.000 2.592 479 S HA 0.057 4.528 4.470 0.002 0.000 0.271 479 S C -0.178 174.298 174.600 -0.206 0.000 1.326 479 S CA -0.488 57.656 58.200 -0.094 0.000 1.024 479 S CB 0.449 63.585 63.200 -0.107 0.000 0.921 479 S HN 0.357 nan 8.310 nan 0.000 0.527 480 Y N 3.695 123.982 120.300 -0.022 0.000 2.734 480 Y HA 0.416 4.967 4.550 0.001 0.000 0.278 480 Y C 0.182 176.077 175.900 -0.009 0.000 1.108 480 Y CA -0.577 57.515 58.100 -0.013 0.000 1.211 480 Y CB -0.010 38.448 38.460 -0.004 0.000 1.182 480 Y HN 0.555 nan 8.280 nan 0.000 0.547 481 I N -3.650 116.967 120.570 0.080 0.000 2.865 481 I HA 0.559 4.730 4.170 0.002 0.000 0.302 481 I C -0.732 175.403 176.117 0.030 0.000 1.140 481 I CA -1.400 59.941 61.300 0.068 0.000 1.021 481 I CB 1.808 39.847 38.000 0.065 0.000 1.233 481 I HN -0.189 nan 8.210 nan 0.000 0.427 482 N N 3.513 122.268 118.700 0.093 0.000 2.458 482 N HA 0.088 4.829 4.740 0.002 0.000 0.258 482 N C -0.530 175.037 175.510 0.095 0.000 1.219 482 N CA 0.139 53.260 53.050 0.118 0.000 0.902 482 N CB 0.660 39.262 38.487 0.192 0.000 1.076 482 N HN 0.666 nan 8.380 nan 0.000 0.455 483 E N 1.947 122.158 120.200 0.018 0.000 2.360 483 E HA 0.165 4.516 4.350 0.002 0.000 0.269 483 E C -0.211 176.391 176.600 0.004 0.000 1.022 483 E CA 0.070 56.397 56.400 -0.122 0.000 0.887 483 E CB 0.721 30.358 29.700 -0.105 0.000 0.990 483 E HN 0.493 nan 8.360 nan 0.000 0.426 484 W N 2.289 123.489 121.300 -0.167 0.000 3.248 484 W HA 0.464 5.124 4.660 0.000 0.000 0.311 484 W C -2.072 174.287 176.519 -0.266 0.000 1.258 484 W CA -0.886 56.266 57.345 -0.322 0.000 1.191 484 W CB 0.357 29.443 29.460 -0.623 0.000 1.389 484 W HN 0.257 nan 8.180 nan 0.000 0.561 485 L N 2.129 123.416 121.223 0.108 0.000 2.325 485 L HA 0.492 4.833 4.340 0.002 0.000 0.278 485 L C 0.008 177.014 176.870 0.226 0.000 1.023 485 L CA -0.679 54.258 54.840 0.162 0.000 0.811 485 L CB 1.958 44.075 42.059 0.097 0.000 1.249 485 L HN 0.509 nan 8.230 nan 0.000 0.431 486 Q N 2.975 122.958 119.800 0.305 0.000 2.353 486 Q HA 0.541 4.882 4.340 0.002 0.000 0.268 486 Q C -1.574 174.570 176.000 0.240 0.000 1.045 486 Q CA -0.765 55.156 55.803 0.197 0.000 0.811 486 Q CB 2.319 31.135 28.738 0.129 0.000 1.305 486 Q HN 0.433 nan 8.270 nan 0.000 0.447 487 I N 3.155 123.866 120.570 0.235 0.000 2.389 487 I HA 0.256 4.427 4.170 0.002 0.000 0.288 487 I C -0.705 175.568 176.117 0.261 0.000 0.999 487 I CA -0.712 60.717 61.300 0.215 0.000 1.129 487 I CB 1.378 39.464 38.000 0.142 0.000 1.288 487 I HN 0.676 nan 8.210 nan 0.000 0.444 488 D N 6.486 127.022 120.400 0.226 0.000 2.359 488 D HA 0.303 4.944 4.640 0.002 0.000 0.230 488 D C 0.738 177.002 176.300 -0.060 0.000 1.118 488 D CA -0.263 53.780 54.000 0.072 0.000 0.844 488 D CB 1.148 42.084 40.800 0.226 0.000 1.059 488 D HN 0.438 nan 8.370 nan 0.000 0.493 489 L N 3.118 124.237 121.223 -0.174 0.000 2.554 489 L HA 0.198 4.539 4.340 0.002 0.000 0.226 489 L C 1.935 178.729 176.870 -0.126 0.000 1.137 489 L CA 0.553 55.325 54.840 -0.112 0.000 0.863 489 L CB -0.234 41.765 42.059 -0.099 0.000 0.985 489 L HN 0.781 nan 8.230 nan 0.000 0.451 490 G N 0.589 109.274 108.800 -0.192 0.000 2.383 490 G HA2 -0.261 3.700 3.960 0.002 0.000 0.229 490 G HA3 -0.261 3.700 3.960 0.002 0.000 0.229 490 G C 0.208 175.024 174.900 -0.140 0.000 1.089 490 G CA 0.330 45.353 45.100 -0.127 0.000 0.640 490 G HN 0.526 nan 8.290 nan 0.000 0.510 491 E N -0.050 120.061 120.200 -0.149 0.000 2.433 491 E HA 0.615 4.966 4.350 0.002 0.000 0.278 491 E C -0.694 175.831 176.600 -0.126 0.000 0.976 491 E CA -0.881 55.449 56.400 -0.117 0.000 0.793 491 E CB 1.255 30.917 29.700 -0.064 0.000 1.311 491 E HN 0.253 nan 8.360 nan 0.000 0.460 492 E N 1.344 121.489 120.200 -0.091 0.000 2.351 492 E HA 0.107 4.458 4.350 0.002 0.000 0.266 492 E C -0.964 175.611 176.600 -0.043 0.000 1.031 492 E CA 0.195 56.555 56.400 -0.066 0.000 0.911 492 E CB 0.583 30.260 29.700 -0.037 0.000 0.986 492 E HN 0.323 nan 8.360 nan 0.000 0.446 493 K N 3.592 123.971 120.400 -0.035 0.000 2.433 493 K HA 0.411 4.732 4.320 0.002 0.000 0.252 493 K C -0.779 175.819 176.600 -0.004 0.000 1.015 493 K CA -1.138 55.138 56.287 -0.018 0.000 0.860 493 K CB 1.201 33.690 32.500 -0.019 0.000 1.359 493 K HN 0.424 nan 8.250 nan 0.000 0.452 494 I N 2.153 122.726 120.570 0.004 0.000 2.395 494 I HA 0.228 4.399 4.170 0.002 0.000 0.289 494 I C -0.211 175.922 176.117 0.026 0.000 1.023 494 I CA -0.513 60.795 61.300 0.013 0.000 1.350 494 I CB 0.945 38.953 38.000 0.014 0.000 1.409 494 I HN 0.229 nan 8.210 nan 0.000 0.507 495 V N 7.796 127.741 119.914 0.052 0.000 2.577 495 V HA 0.499 4.620 4.120 0.002 0.000 0.303 495 V C 0.528 176.711 176.094 0.149 0.000 1.042 495 V CA -0.730 61.631 62.300 0.102 0.000 0.872 495 V CB 1.972 33.884 31.823 0.148 0.000 0.998 495 V HN 0.862 nan 8.190 nan 0.000 0.423 496 R N 2.541 123.018 120.500 -0.037 0.000 2.549 496 R HA 0.625 4.966 4.340 0.002 0.000 0.399 496 R C 0.240 176.030 176.300 -0.850 0.000 0.964 496 R CA 0.175 56.078 56.100 -0.328 0.000 1.173 496 R CB 1.357 31.560 30.300 -0.161 0.000 1.535 496 R HN 0.841 nan 8.270 nan 0.000 0.551 497 G N 0.916 109.308 108.800 -0.681 0.000 2.523 497 G HA2 0.461 4.422 3.960 0.002 0.000 0.291 497 G HA3 0.461 4.422 3.960 0.002 0.000 0.291 497 G C -2.094 172.726 174.900 -0.133 0.000 1.450 497 G CA -0.738 43.974 45.100 -0.646 0.000 0.790 497 G HN 0.102 nan 8.290 nan 0.000 0.496 498 I N 0.198 120.760 120.570 -0.014 0.000 2.533 498 I HA 0.634 4.805 4.170 0.002 0.000 0.290 498 I C -1.009 175.130 176.117 0.037 0.000 1.056 498 I CA -1.387 59.952 61.300 0.066 0.000 1.057 498 I CB 1.709 39.791 38.000 0.137 0.000 1.240 498 I HN 0.400 nan 8.210 nan 0.000 0.423 499 I N 8.269 128.843 120.570 0.007 0.000 2.321 499 I HA 0.381 4.552 4.170 0.002 0.000 0.291 499 I C -0.198 175.912 176.117 -0.011 0.000 0.998 499 I CA -0.633 60.666 61.300 -0.001 0.000 1.227 499 I CB 1.297 39.274 38.000 -0.039 0.000 1.368 499 I HN 0.446 nan 8.210 nan 0.000 0.466 500 I N 3.394 123.971 120.570 0.012 0.000 2.562 500 I HA 0.656 4.827 4.170 0.002 0.000 0.301 500 I C -0.825 175.284 176.117 -0.013 0.000 1.003 500 I CA -0.618 60.674 61.300 -0.013 0.000 1.127 500 I CB 1.902 39.910 38.000 0.014 0.000 1.304 500 I HN 0.587 nan 8.210 nan 0.000 0.446 501 Q N 2.740 122.516 119.800 -0.040 0.000 2.389 501 Q HA 0.563 4.904 4.340 0.002 0.000 0.277 501 Q C -0.365 175.607 176.000 -0.047 0.000 1.082 501 Q CA -0.841 54.928 55.803 -0.058 0.000 0.810 501 Q CB 2.492 31.174 28.738 -0.094 0.000 1.374 501 Q HN 1.042 nan 8.270 nan 0.000 0.422 502 G N 0.565 109.335 108.800 -0.050 0.000 2.636 502 G HA2 0.386 4.347 3.960 0.002 0.000 0.246 502 G HA3 0.386 4.347 3.960 0.002 0.000 0.246 502 G C 0.121 175.017 174.900 -0.005 0.000 1.216 502 G CA 0.085 45.193 45.100 0.013 0.000 0.854 502 G HN 0.635 nan 8.290 nan 0.000 0.572 503 G N -0.381 108.479 108.800 0.101 0.000 2.544 503 G HA2 0.347 4.307 3.960 0.002 0.000 0.242 503 G HA3 0.347 4.307 3.960 0.002 0.000 0.242 503 G C 0.236 175.206 174.900 0.116 0.000 1.247 503 G CA -0.511 44.648 45.100 0.099 0.000 0.840 503 G HN 0.607 nan 8.290 nan 0.000 0.578 504 K N 0.521 120.958 120.400 0.062 0.000 2.355 504 K HA 0.145 4.466 4.320 0.002 0.000 0.270 504 K C -0.335 176.429 176.600 0.272 0.000 1.003 504 K CA 0.147 56.534 56.287 0.167 0.000 0.957 504 K CB 0.586 33.114 32.500 0.047 0.000 0.939 504 K HN 0.629 nan 8.250 nan 0.000 0.482 505 H N 1.904 121.154 119.070 0.299 0.000 2.954 505 H HA 0.094 4.651 4.556 0.002 0.000 0.361 505 H C 0.185 175.502 175.328 -0.019 0.000 1.122 505 H CA -0.465 55.645 56.048 0.103 0.000 1.217 505 H CB 1.537 31.383 29.762 0.140 0.000 1.776 505 H HN 0.630 nan 8.280 nan 0.000 0.533 506 R N 1.736 122.071 120.500 -0.275 0.000 2.115 506 R HA -0.054 4.287 4.340 0.002 0.000 0.230 506 R C 0.303 176.577 176.300 -0.043 0.000 1.111 506 R CA 1.206 57.221 56.100 -0.142 0.000 0.976 506 R CB 0.404 30.588 30.300 -0.193 0.000 0.870 506 R HN 0.539 nan 8.270 nan 0.000 0.445 507 E N 0.136 120.417 120.200 0.134 0.000 2.465 507 E HA 0.046 4.397 4.350 0.002 0.000 0.195 507 E C -0.495 176.065 176.600 -0.067 0.000 1.028 507 E CA -0.076 56.386 56.400 0.103 0.000 0.899 507 E CB 0.159 29.969 29.700 0.182 0.000 1.032 507 E HN 0.395 nan 8.360 nan 0.000 0.468 508 N N 1.302 119.835 118.700 -0.279 0.000 2.741 508 N HA -0.188 4.553 4.740 0.002 0.000 0.250 508 N C -0.402 174.717 175.510 -0.651 0.000 1.115 508 N CA 0.472 52.929 53.050 -0.988 0.000 0.724 508 N CB -0.746 37.260 38.487 -0.803 0.000 1.090 508 N HN 0.099 nan 8.380 nan 0.000 0.558 509 K N 0.798 120.873 120.400 -0.542 0.000 2.295 509 K HA 0.409 4.730 4.320 0.002 0.000 0.270 509 K C 0.011 176.284 176.600 -0.546 0.000 1.011 509 K CA -0.078 55.806 56.287 -0.672 0.000 0.953 509 K CB 1.346 33.255 32.500 -0.986 0.000 0.956 509 K HN -0.124 nan 8.250 nan 0.000 0.477 510 V N 3.947 123.484 119.914 -0.628 0.000 2.409 510 V HA 0.374 4.495 4.120 0.002 0.000 0.291 510 V C -1.032 174.674 176.094 -0.647 0.000 1.020 510 V CA -0.808 61.273 62.300 -0.366 0.000 0.848 510 V CB 0.550 32.287 31.823 -0.143 0.000 0.990 510 V HN 0.515 nan 8.190 nan 0.000 0.430 511 F N 4.047 124.035 119.950 0.064 0.000 2.460 511 F HA 0.609 5.137 4.527 0.001 0.000 0.341 511 F C 0.216 176.068 175.800 0.087 0.000 1.130 511 F CA -0.622 57.421 58.000 0.071 0.000 0.962 511 F CB 1.742 40.799 39.000 0.094 0.000 1.171 511 F HN 0.250 nan 8.300 nan 0.000 0.436 512 M N 4.170 123.892 119.600 0.203 0.000 2.144 512 M HA 0.444 4.925 4.480 0.002 0.000 0.356 512 M C -0.370 176.037 176.300 0.178 0.000 1.217 512 M CA -0.102 55.297 55.300 0.166 0.000 1.087 512 M CB 1.490 34.157 32.600 0.112 0.000 1.609 512 M HN 0.588 nan 8.290 nan 0.000 0.467 513 R N 2.824 123.442 120.500 0.197 0.000 2.514 513 R HA 0.364 4.705 4.340 0.002 0.000 0.296 513 R C -1.074 175.382 176.300 0.260 0.000 1.012 513 R CA -0.641 55.575 56.100 0.193 0.000 0.897 513 R CB 1.786 32.194 30.300 0.181 0.000 1.184 513 R HN 0.598 nan 8.270 nan 0.000 0.440 514 K N 3.354 123.876 120.400 0.202 0.000 2.219 514 K HA 0.278 4.599 4.320 0.002 0.000 0.258 514 K C -0.507 176.281 176.600 0.313 0.000 1.008 514 K CA 0.046 56.447 56.287 0.191 0.000 0.928 514 K CB 0.496 33.039 32.500 0.073 0.000 0.983 514 K HN 0.379 nan 8.250 nan 0.000 0.484 515 F N -1.870 118.197 119.950 0.195 0.000 2.645 515 F HA 0.552 5.081 4.527 0.003 0.000 0.310 515 F C -0.896 175.091 175.800 0.312 0.000 1.102 515 F CA -1.365 56.764 58.000 0.215 0.000 0.952 515 F CB 1.229 40.336 39.000 0.178 0.000 1.326 515 F HN 0.131 nan 8.300 nan 0.000 0.456 516 K N 1.889 122.536 120.400 0.410 0.000 2.238 516 K HA 0.740 5.061 4.320 0.002 0.000 0.239 516 K C -1.330 175.594 176.600 0.540 0.000 0.987 516 K CA -0.957 55.564 56.287 0.390 0.000 0.857 516 K CB 2.738 35.373 32.500 0.225 0.000 1.154 516 K HN 0.661 nan 8.250 nan 0.000 0.439 517 I N 1.016 121.855 120.570 0.449 0.000 2.418 517 I HA 0.295 4.466 4.170 0.002 0.000 0.287 517 I C 0.100 176.448 176.117 0.386 0.000 1.008 517 I CA -0.632 60.878 61.300 0.350 0.000 1.104 517 I CB 2.016 40.061 38.000 0.076 0.000 1.264 517 I HN 0.669 nan 8.210 nan 0.000 0.438 518 G N 5.104 114.188 108.800 0.474 0.000 2.471 518 G HA2 0.743 4.704 3.960 0.002 0.000 0.332 518 G HA3 0.743 4.704 3.960 0.002 0.000 0.332 518 G C -1.604 173.660 174.900 0.607 0.000 1.176 518 G CA -0.409 44.991 45.100 0.500 0.000 0.949 518 G HN 0.632 nan 8.290 nan 0.000 0.488 519 Y N -1.896 118.682 120.300 0.464 0.000 2.552 519 Y HA 0.796 5.347 4.550 0.001 0.000 0.337 519 Y C -0.575 175.385 175.900 0.101 0.000 1.094 519 Y CA -1.359 56.945 58.100 0.340 0.000 1.028 519 Y CB 1.651 40.202 38.460 0.152 0.000 1.321 519 Y HN 0.707 nan 8.280 nan 0.000 0.456 520 S N 1.042 116.702 115.700 -0.066 0.000 2.537 520 S HA 0.400 4.871 4.470 0.002 0.000 0.270 520 S C -0.878 173.654 174.600 -0.113 0.000 1.142 520 S CA -0.737 57.184 58.200 -0.465 0.000 0.870 520 S CB 1.351 63.592 63.200 -1.599 0.000 1.112 520 S HN 0.819 nan 8.310 nan 0.000 0.466 521 N N 2.020 120.667 118.700 -0.089 0.000 2.388 521 N HA 0.015 4.756 4.740 0.002 0.000 0.176 521 N C 0.905 176.449 175.510 0.057 0.000 1.062 521 N CA 0.738 53.803 53.050 0.024 0.000 0.895 521 N CB -0.055 38.433 38.487 0.002 0.000 1.018 521 N HN 0.771 nan 8.380 nan 0.000 0.456 522 N N -0.657 117.975 118.700 -0.114 0.000 2.368 522 N HA 0.120 4.861 4.740 0.002 0.000 0.178 522 N C 1.272 176.607 175.510 -0.293 0.000 1.076 522 N CA 1.057 54.030 53.050 -0.129 0.000 0.889 522 N CB -0.168 38.241 38.487 -0.130 0.000 1.040 522 N HN 0.068 nan 8.380 nan 0.000 0.463 523 G N -0.807 107.607 108.800 -0.644 0.000 2.225 523 G HA2 -0.322 3.639 3.960 0.002 0.000 0.254 523 G HA3 -0.322 3.639 3.960 0.002 0.000 0.254 523 G C 0.996 175.682 174.900 -0.357 0.000 0.988 523 G CA 0.672 45.348 45.100 -0.707 0.000 0.625 523 G HN 0.436 nan 8.290 nan 0.000 0.527 524 S N -0.486 115.018 115.700 -0.328 0.000 2.492 524 S HA 0.345 4.816 4.470 0.002 0.000 0.218 524 S C 0.274 174.800 174.600 -0.123 0.000 1.016 524 S CA 0.819 58.936 58.200 -0.139 0.000 0.916 524 S CB 0.584 63.721 63.200 -0.106 0.000 0.791 524 S HN 0.651 nan 8.310 nan 0.000 0.513 525 D N -0.109 120.105 120.400 -0.311 0.000 2.602 525 D HA 0.354 4.995 4.640 0.002 0.000 0.245 525 D C -2.040 174.041 176.300 -0.366 0.000 1.325 525 D CA -0.448 53.430 54.000 -0.203 0.000 0.952 525 D CB 0.614 41.319 40.800 -0.158 0.000 1.317 525 D HN 0.050 nan 8.370 nan 0.000 0.577 526 W N 4.506 125.722 121.300 -0.139 0.000 2.376 526 W HA 0.434 5.094 4.660 0.000 0.000 0.312 526 W C 0.362 176.730 176.519 -0.253 0.000 1.060 526 W CA -0.871 56.369 57.345 -0.175 0.000 1.221 526 W CB 1.234 30.630 29.460 -0.106 0.000 1.281 526 W HN -0.072 nan 8.180 nan 0.000 0.456 527 K N 3.395 123.611 120.400 -0.307 0.000 2.098 527 K HA 0.504 4.825 4.320 0.002 0.000 0.257 527 K C 0.032 176.428 176.600 -0.340 0.000 0.999 527 K CA -0.618 55.396 56.287 -0.455 0.000 0.924 527 K CB 0.748 32.715 32.500 -0.888 0.000 1.028 527 K HN 0.330 nan 8.250 nan 0.000 0.466 528 M N 2.043 121.567 119.600 -0.127 0.000 2.436 528 M HA 0.410 4.891 4.480 0.002 0.000 0.331 528 M C 0.300 176.715 176.300 0.191 0.000 1.135 528 M CA -0.868 54.465 55.300 0.054 0.000 0.987 528 M CB 0.977 33.586 32.600 0.015 0.000 1.687 528 M HN 0.387 nan 8.290 nan 0.000 0.445 529 I N 3.924 124.675 120.570 0.301 0.000 2.668 529 I HA -0.016 4.155 4.170 0.002 0.000 0.285 529 I C 0.323 176.518 176.117 0.130 0.000 1.168 529 I CA 0.188 61.631 61.300 0.240 0.000 1.424 529 I CB 0.224 38.331 38.000 0.179 0.000 1.377 529 I HN 0.447 nan 8.210 nan 0.000 0.560 530 M N 5.041 124.697 119.600 0.094 0.000 2.359 530 M HA 0.245 4.726 4.480 0.002 0.000 0.322 530 M C -0.038 176.255 176.300 -0.012 0.000 1.166 530 M CA -0.790 54.528 55.300 0.030 0.000 1.067 530 M CB 0.798 33.419 32.600 0.036 0.000 1.523 530 M HN 0.485 nan 8.290 nan 0.000 0.467 531 D N 0.302 120.676 120.400 -0.045 0.000 2.384 531 D HA 0.050 4.691 4.640 0.002 0.000 0.244 531 D C 0.222 176.501 176.300 -0.034 0.000 1.251 531 D CA -0.244 53.714 54.000 -0.070 0.000 0.961 531 D CB 0.411 41.163 40.800 -0.080 0.000 1.116 531 D HN 0.405 nan 8.370 nan 0.000 0.484 532 D N -0.888 119.490 120.400 -0.037 0.000 2.158 532 D HA -0.182 4.459 4.640 0.002 0.000 0.197 532 D C 1.936 178.231 176.300 -0.008 0.000 0.995 532 D CA 2.194 56.185 54.000 -0.015 0.000 0.846 532 D CB -0.456 40.333 40.800 -0.018 0.000 0.941 532 D HN 0.510 nan 8.370 nan 0.000 0.456 533 S N -0.220 115.472 115.700 -0.014 0.000 2.481 533 S HA -0.075 4.396 4.470 0.002 0.000 0.231 533 S C 0.850 175.448 174.600 -0.004 0.000 0.996 533 S CA 0.337 58.532 58.200 -0.009 0.000 0.942 533 S CB -0.196 62.996 63.200 -0.014 0.000 0.768 533 S HN 0.224 nan 8.310 nan 0.000 0.520 534 K N -0.006 120.392 120.400 -0.002 0.000 3.071 534 K HA -0.154 4.167 4.320 0.002 0.000 0.265 534 K C 0.549 177.149 176.600 0.000 0.000 1.060 534 K CA 0.662 56.953 56.287 0.005 0.000 0.767 534 K CB -0.766 31.743 32.500 0.015 0.000 1.241 534 K HN 0.302 nan 8.250 nan 0.000 0.486 535 R N 0.184 120.679 120.500 -0.008 0.000 2.287 535 R HA 0.206 4.547 4.340 0.002 0.000 0.197 535 R C 0.335 176.625 176.300 -0.017 0.000 0.900 535 R CA 0.685 56.778 56.100 -0.011 0.000 1.052 535 R CB 0.472 30.764 30.300 -0.013 0.000 1.117 535 R HN 0.197 nan 8.270 nan 0.000 0.568 536 K N -0.171 120.216 120.400 -0.022 0.000 2.512 536 K HA 0.567 4.888 4.320 0.002 0.000 0.263 536 K C -1.137 175.444 176.600 -0.033 0.000 0.966 536 K CA -0.719 55.550 56.287 -0.030 0.000 0.851 536 K CB 2.698 35.177 32.500 -0.036 0.000 1.395 536 K HN -0.031 nan 8.250 nan 0.000 0.440 537 A N 1.791 124.590 122.820 -0.035 0.000 2.511 537 A HA 0.048 4.369 4.320 0.002 0.000 0.242 537 A C -0.044 177.505 177.584 -0.058 0.000 1.069 537 A CA 0.259 52.279 52.037 -0.028 0.000 0.763 537 A CB 0.038 19.019 19.000 -0.033 0.000 1.001 537 A HN 0.642 nan 8.150 nan 0.000 0.498 538 K N 2.008 122.357 120.400 -0.084 0.000 2.368 538 K HA 0.206 4.527 4.320 0.002 0.000 0.282 538 K C -0.011 176.427 176.600 -0.271 0.000 1.035 538 K CA 0.083 56.227 56.287 -0.239 0.000 0.973 538 K CB 0.428 32.677 32.500 -0.419 0.000 0.957 538 K HN 0.613 nan 8.250 nan 0.000 0.474 539 S N 4.571 120.100 115.700 -0.286 0.000 2.430 539 S HA 0.304 4.775 4.470 0.002 0.000 0.289 539 S C -0.733 173.621 174.600 -0.410 0.000 1.143 539 S CA -0.746 57.313 58.200 -0.235 0.000 1.067 539 S CB -0.077 63.045 63.200 -0.129 0.000 0.964 539 S HN 0.403 nan 8.310 nan 0.000 0.485 540 F N 3.204 122.891 119.950 -0.438 0.000 2.384 540 F HA 0.356 4.885 4.527 0.003 0.000 0.338 540 F C 1.217 176.767 175.800 -0.417 0.000 1.103 540 F CA -0.610 57.065 58.000 -0.541 0.000 1.157 540 F CB 0.662 39.044 39.000 -1.029 0.000 1.167 540 F HN 0.431 nan 8.300 nan 0.000 0.529 541 E N 1.416 121.618 120.200 0.005 0.000 2.354 541 E HA 0.227 4.578 4.350 0.002 0.000 0.269 541 E C 0.497 177.235 176.600 0.230 0.000 1.036 541 E CA -0.138 56.315 56.400 0.088 0.000 0.876 541 E CB 1.049 30.800 29.700 0.085 0.000 1.009 541 E HN 0.795 nan 8.360 nan 0.000 0.416 542 G N 2.019 110.974 108.800 0.259 0.000 2.516 542 G HA2 0.054 4.015 3.960 0.002 0.000 0.276 542 G HA3 0.054 4.015 3.960 0.002 0.000 0.276 542 G C -0.058 174.969 174.900 0.212 0.000 1.390 542 G CA -0.565 44.722 45.100 0.312 0.000 1.050 542 G HN 0.421 nan 8.290 nan 0.000 0.519 543 N N -0.231 118.572 118.700 0.172 0.000 2.514 543 N HA 0.175 4.916 4.740 0.002 0.000 0.277 543 N C 0.918 176.485 175.510 0.094 0.000 1.126 543 N CA -0.238 52.882 53.050 0.117 0.000 0.978 543 N CB 1.102 39.639 38.487 0.083 0.000 1.106 543 N HN 0.574 nan 8.380 nan 0.000 0.461 544 N N 0.406 119.151 118.700 0.075 0.000 2.422 544 N HA -0.057 4.684 4.740 0.002 0.000 0.181 544 N C -0.462 175.074 175.510 0.044 0.000 1.080 544 N CA 0.221 53.304 53.050 0.055 0.000 0.893 544 N CB -0.005 38.511 38.487 0.048 0.000 0.973 544 N HN 0.614 nan 8.380 nan 0.000 0.456 545 N N -1.740 116.991 118.700 0.052 0.000 2.571 545 N HA 0.099 4.840 4.740 0.002 0.000 0.273 545 N C -0.003 175.558 175.510 0.085 0.000 1.340 545 N CA -1.124 51.966 53.050 0.065 0.000 0.789 545 N CB 0.418 38.940 38.487 0.059 0.000 1.514 545 N HN -0.033 nan 8.380 nan 0.000 0.499 546 Y N -0.224 120.063 120.300 -0.021 0.000 2.224 546 Y HA -0.117 4.435 4.550 0.002 0.000 0.289 546 Y C 1.151 177.045 175.900 -0.011 0.000 1.146 546 Y CA 2.317 60.406 58.100 -0.018 0.000 1.182 546 Y CB 0.273 38.716 38.460 -0.029 0.000 0.983 546 Y HN 0.842 nan 8.280 nan 0.000 0.524 547 D N -1.789 118.392 120.400 -0.364 0.000 2.504 547 D HA 0.062 4.703 4.640 0.002 0.000 0.276 547 D C -0.094 176.086 176.300 -0.200 0.000 1.073 547 D CA 0.289 54.041 54.000 -0.415 0.000 0.905 547 D CB 0.211 40.850 40.800 -0.268 0.000 1.350 547 D HN 0.020 nan 8.370 nan 0.000 0.496 548 T N 3.308 117.803 114.554 -0.098 0.000 2.829 548 T HA 0.234 4.585 4.350 0.002 0.000 0.293 548 T C -2.475 172.199 174.700 -0.042 0.000 0.970 548 T CA -0.820 61.251 62.100 -0.049 0.000 1.168 548 T CB 1.279 70.145 68.868 -0.003 0.000 0.911 548 T HN 0.085 nan 8.240 nan 0.000 0.535 549 P HA 0.262 nan 4.420 nan 0.000 0.271 549 P C -0.229 177.077 177.300 0.011 0.000 1.218 549 P CA -0.276 62.805 63.100 -0.031 0.000 0.780 549 P CB 0.670 32.338 31.700 -0.055 0.000 0.901 550 E N 0.936 121.158 120.200 0.037 0.000 2.266 550 E HA 0.420 4.771 4.350 0.002 0.000 0.268 550 E C -1.127 175.526 176.600 0.089 0.000 0.879 550 E CA -1.060 55.387 56.400 0.078 0.000 0.762 550 E CB 1.881 31.641 29.700 0.100 0.000 1.199 550 E HN 0.224 nan 8.360 nan 0.000 0.422 551 L N 2.892 124.181 121.223 0.110 0.000 2.292 551 L HA 0.357 4.698 4.340 0.002 0.000 0.284 551 L C -0.882 176.061 176.870 0.122 0.000 1.065 551 L CA -0.142 54.758 54.840 0.101 0.000 0.806 551 L CB 0.493 42.633 42.059 0.135 0.000 1.175 551 L HN 0.386 nan 8.230 nan 0.000 0.431 552 R N 3.173 123.749 120.500 0.125 0.000 2.437 552 R HA 0.557 4.898 4.340 0.002 0.000 0.310 552 R C -0.519 175.820 176.300 0.065 0.000 0.955 552 R CA -0.448 55.766 56.100 0.189 0.000 0.851 552 R CB 1.514 31.990 30.300 0.293 0.000 1.161 552 R HN 0.835 nan 8.270 nan 0.000 0.446 553 T N -0.618 113.974 114.554 0.063 0.000 2.942 553 T HA 0.868 5.219 4.350 0.002 0.000 0.289 553 T C -0.215 174.497 174.700 0.020 0.000 1.044 553 T CA -0.640 61.337 62.100 -0.205 0.000 1.023 553 T CB 1.291 70.073 68.868 -0.144 0.000 1.123 553 T HN 0.435 nan 8.240 nan 0.000 0.512 554 F N -2.740 117.289 119.950 0.132 0.000 2.741 554 F HA 0.724 5.251 4.527 0.001 0.000 0.311 554 F C -3.335 172.509 175.800 0.073 0.000 1.149 554 F CA -2.901 55.188 58.000 0.148 0.000 0.930 554 F CB -0.387 38.759 39.000 0.243 0.000 1.312 554 F HN 0.385 nan 8.300 nan 0.000 0.450 555 P HA 0.258 nan 4.420 nan 0.000 0.262 555 P C -0.420 177.015 177.300 0.225 0.000 1.182 555 P CA 0.198 63.412 63.100 0.189 0.000 0.761 555 P CB 0.404 32.194 31.700 0.150 0.000 0.795 556 A N 3.622 126.511 122.820 0.115 0.000 2.565 556 A HA 0.317 4.638 4.320 0.002 0.000 0.237 556 A C 0.189 177.816 177.584 0.071 0.000 1.053 556 A CA 0.381 52.474 52.037 0.094 0.000 0.755 556 A CB -0.852 18.171 19.000 0.039 0.000 0.980 556 A HN 0.574 nan 8.150 nan 0.000 0.506 557 L N 0.320 121.568 121.223 0.041 0.000 2.301 557 L HA 0.889 5.230 4.340 0.002 0.000 0.264 557 L C 0.039 176.875 176.870 -0.057 0.000 1.016 557 L CA -0.601 54.182 54.840 -0.095 0.000 0.821 557 L CB 1.987 43.792 42.059 -0.424 0.000 1.346 557 L HN 0.385 nan 8.230 nan 0.000 0.429 558 S N -0.038 115.635 115.700 -0.045 0.000 2.498 558 S HA 0.777 5.248 4.470 0.002 0.000 0.324 558 S C -0.625 173.988 174.600 0.022 0.000 1.071 558 S CA -0.120 58.079 58.200 -0.002 0.000 1.113 558 S CB 0.276 63.486 63.200 0.016 0.000 0.976 558 S HN 0.988 nan 8.310 nan 0.000 0.462 559 T N 2.921 117.484 114.554 0.015 0.000 2.886 559 T HA 0.378 4.729 4.350 0.002 0.000 0.330 559 T C 0.420 175.106 174.700 -0.024 0.000 1.488 559 T CA -0.614 61.513 62.100 0.046 0.000 1.054 559 T CB 1.585 70.533 68.868 0.133 0.000 1.348 559 T HN 0.624 nan 8.240 nan 0.000 0.489 560 R N 1.313 121.761 120.500 -0.086 0.000 2.146 560 R HA 0.348 4.689 4.340 0.002 0.000 0.206 560 R C -0.443 175.588 176.300 -0.447 0.000 1.049 560 R CA 0.563 56.468 56.100 -0.324 0.000 1.029 560 R CB 0.261 30.250 30.300 -0.518 0.000 0.949 560 R HN 0.491 nan 8.270 nan 0.000 0.471 561 F N 0.934 120.909 119.950 0.042 0.000 2.495 561 F HA 0.480 5.008 4.527 0.002 0.000 0.327 561 F C -0.039 175.922 175.800 0.268 0.000 1.103 561 F CA -1.107 56.974 58.000 0.135 0.000 0.949 561 F CB 1.766 40.834 39.000 0.113 0.000 1.142 561 F HN -0.189 nan 8.300 nan 0.000 0.457 562 I N 3.061 123.902 120.570 0.451 0.000 2.474 562 I HA 0.445 4.616 4.170 0.002 0.000 0.294 562 I C -0.373 175.905 176.117 0.268 0.000 1.005 562 I CA -0.745 60.775 61.300 0.366 0.000 1.113 562 I CB 2.054 40.177 38.000 0.205 0.000 1.289 562 I HN 0.598 nan 8.210 nan 0.000 0.436 563 R N 5.586 126.160 120.500 0.123 0.000 2.494 563 R HA 0.609 4.950 4.340 0.002 0.000 0.305 563 R C -0.887 175.274 176.300 -0.231 0.000 0.959 563 R CA -0.896 55.025 56.100 -0.299 0.000 0.864 563 R CB 2.392 32.095 30.300 -0.994 0.000 1.159 563 R HN 0.372 nan 8.270 nan 0.000 0.446 564 I N 4.125 124.567 120.570 -0.214 0.000 2.321 564 I HA 0.202 4.373 4.170 0.002 0.000 0.291 564 I C -0.572 175.473 176.117 -0.121 0.000 0.998 564 I CA -0.630 60.631 61.300 -0.065 0.000 1.227 564 I CB 0.850 38.803 38.000 -0.078 0.000 1.368 564 I HN 0.560 nan 8.210 nan 0.000 0.466 565 Y N 7.470 127.888 120.300 0.198 0.000 2.587 565 Y HA 0.335 4.886 4.550 0.003 0.000 0.328 565 Y C -2.000 174.021 175.900 0.201 0.000 0.980 565 Y CA -2.324 55.878 58.100 0.170 0.000 1.272 565 Y CB 1.058 39.593 38.460 0.126 0.000 1.094 565 Y HN 0.398 nan 8.280 nan 0.000 0.503 566 P HA 0.056 nan 4.420 nan 0.000 0.277 566 P C -0.412 176.995 177.300 0.179 0.000 1.240 566 P CA -0.484 62.757 63.100 0.235 0.000 0.798 566 P CB 1.357 33.132 31.700 0.126 0.000 0.979 567 E N 2.738 123.033 120.200 0.159 0.000 2.408 567 E HA 0.104 4.455 4.350 0.002 0.000 0.259 567 E C -0.297 176.326 176.600 0.039 0.000 1.110 567 E CA -0.670 55.784 56.400 0.090 0.000 0.929 567 E CB 0.477 30.223 29.700 0.077 0.000 0.971 567 E HN 0.283 nan 8.360 nan 0.000 0.438 568 R N 0.363 120.866 120.500 0.004 0.000 2.640 568 R HA 0.230 4.571 4.340 0.002 0.000 0.270 568 R C -0.412 175.848 176.300 -0.066 0.000 1.024 568 R CA 0.409 56.485 56.100 -0.041 0.000 1.085 568 R CB 0.499 30.769 30.300 -0.049 0.000 0.963 568 R HN 0.622 nan 8.270 nan 0.000 0.426 569 A N 0.961 123.710 122.820 -0.118 0.000 2.355 569 A HA 0.315 4.636 4.320 0.002 0.000 0.324 569 A C 0.997 178.442 177.584 -0.232 0.000 1.117 569 A CA -0.730 51.199 52.037 -0.181 0.000 0.785 569 A CB 1.359 20.233 19.000 -0.211 0.000 1.254 569 A HN 0.823 nan 8.150 nan 0.000 0.453 570 T N -0.771 113.588 114.554 -0.324 0.000 2.904 570 T HA 0.129 4.480 4.350 0.002 0.000 0.267 570 T C 0.616 175.175 174.700 -0.234 0.000 1.059 570 T CA 1.747 63.685 62.100 -0.271 0.000 1.137 570 T CB -0.650 68.069 68.868 -0.249 0.000 0.879 570 T HN 1.032 nan 8.240 nan 0.000 0.467 571 H N -1.743 117.255 119.070 -0.121 0.000 2.990 571 H HA 0.647 5.204 4.556 0.001 0.000 0.336 571 H C 0.204 175.404 175.328 -0.213 0.000 1.306 571 H CA -0.999 54.961 56.048 -0.147 0.000 1.118 571 H CB 0.928 30.633 29.762 -0.095 0.000 1.856 571 H HN 0.450 nan 8.280 nan 0.000 0.538 572 G N -1.009 107.738 108.800 -0.087 0.000 2.787 572 G HA2 0.313 4.274 3.960 0.002 0.000 0.685 572 G HA3 0.313 4.274 3.960 0.002 0.000 0.685 572 G C 0.229 174.658 174.900 -0.786 0.000 1.437 572 G CA -0.180 44.715 45.100 -0.342 0.000 0.872 572 G HN 1.204 nan 8.290 nan 0.000 0.566 573 G N -1.179 106.514 108.800 -1.846 0.000 2.525 573 G HA2 0.709 4.670 3.960 0.002 0.000 0.287 573 G HA3 0.709 4.670 3.960 0.002 0.000 0.287 573 G C -0.164 174.288 174.900 -0.746 0.000 1.350 573 G CA -0.045 44.129 45.100 -1.544 0.000 1.039 573 G HN 1.622 nan 8.290 nan 0.000 0.513 574 L N 0.628 121.696 121.223 -0.259 0.000 2.276 574 L HA 0.663 5.004 4.340 0.002 0.000 0.286 574 L C 0.609 177.686 176.870 0.345 0.000 1.061 574 L CA -0.353 54.521 54.840 0.056 0.000 0.807 574 L CB 0.906 42.982 42.059 0.028 0.000 1.177 574 L HN 0.486 nan 8.230 nan 0.000 0.429 575 G N 5.669 114.701 108.800 0.388 0.000 2.319 575 G HA2 0.550 4.511 3.960 0.002 0.000 0.308 575 G HA3 0.550 4.511 3.960 0.002 0.000 0.308 575 G C -1.587 173.416 174.900 0.171 0.000 1.117 575 G CA -0.284 45.005 45.100 0.316 0.000 0.903 575 G HN 0.683 nan 8.290 nan 0.000 0.436 576 L N 1.939 123.222 121.223 0.101 0.000 2.565 576 L HA 0.630 4.971 4.340 0.002 0.000 0.261 576 L C -0.849 176.014 176.870 -0.011 0.000 0.932 576 L CA -0.690 54.163 54.840 0.022 0.000 0.878 576 L CB 1.887 43.929 42.059 -0.028 0.000 1.333 576 L HN 0.607 nan 8.230 nan 0.000 0.409 577 R N 5.384 125.859 120.500 -0.041 0.000 2.599 577 R HA 0.936 5.277 4.340 0.002 0.000 0.295 577 R C -0.912 175.348 176.300 -0.067 0.000 0.963 577 R CA -0.676 55.391 56.100 -0.055 0.000 0.883 577 R CB 2.107 32.367 30.300 -0.068 0.000 1.171 577 R HN 0.827 nan 8.270 nan 0.000 0.450 578 M N -0.478 119.086 119.600 -0.061 0.000 2.644 578 M HA 0.659 5.140 4.480 0.002 0.000 0.273 578 M C -1.461 174.814 176.300 -0.041 0.000 1.253 578 M CA -1.007 54.257 55.300 -0.061 0.000 0.852 578 M CB 2.764 35.313 32.600 -0.085 0.000 1.708 578 M HN 0.370 nan 8.290 nan 0.000 0.471 579 E N 1.125 121.306 120.200 -0.033 0.000 2.366 579 E HA 0.746 5.097 4.350 0.002 0.000 0.278 579 E C -2.351 174.246 176.600 -0.005 0.000 0.923 579 E CA -0.505 55.882 56.400 -0.021 0.000 0.761 579 E CB 2.444 32.123 29.700 -0.034 0.000 1.231 579 E HN 0.843 nan 8.360 nan 0.000 0.443 580 L N 3.336 124.565 121.223 0.010 0.000 2.325 580 L HA 0.572 4.913 4.340 0.002 0.000 0.278 580 L C -0.491 176.386 176.870 0.011 0.000 1.023 580 L CA -0.977 53.882 54.840 0.032 0.000 0.811 580 L CB 1.121 43.214 42.059 0.056 0.000 1.249 580 L HN 0.441 nan 8.230 nan 0.000 0.431 581 L N 1.909 123.133 121.223 0.001 0.000 2.329 581 L HA 0.882 5.223 4.340 0.002 0.000 0.279 581 L C 0.371 177.236 176.870 -0.008 0.000 1.014 581 L CA -0.253 54.578 54.840 -0.014 0.000 0.814 581 L CB 1.716 43.752 42.059 -0.040 0.000 1.257 581 L HN 0.846 nan 8.230 nan 0.000 0.424 582 G N 1.048 109.849 108.800 0.002 0.000 2.452 582 G HA2 0.429 4.390 3.960 0.002 0.000 0.224 582 G HA3 0.429 4.390 3.960 0.002 0.000 0.224 582 G C -1.429 173.478 174.900 0.011 0.000 1.208 582 G CA 0.153 45.257 45.100 0.006 0.000 0.946 582 G HN 0.951 nan 8.290 nan 0.000 0.481 583 c N -1.798 116.808 118.600 0.010 0.000 3.249 583 c HA 0.818 5.388 4.570 0.002 0.000 0.350 583 c C -0.592 173.500 174.090 0.004 0.000 1.431 583 c CA -0.945 55.389 56.329 0.009 0.000 1.209 583 c CB 0.856 43.374 42.510 0.013 0.000 1.546 583 c HN 1.014 nan 8.230 nan 0.000 0.450 584 E N 0.676 120.877 120.200 0.002 0.000 2.373 584 E HA 0.481 4.832 4.350 0.002 0.000 0.263 584 E C -0.303 176.298 176.600 0.001 0.000 1.073 584 E CA -0.448 55.952 56.400 -0.001 0.000 0.894 584 E CB 1.118 30.816 29.700 -0.003 0.000 1.008 584 E HN 0.512 nan 8.360 nan 0.000 0.420 585 V N 3.147 123.060 119.914 -0.002 0.000 2.740 585 V HA -0.052 4.069 4.120 0.002 0.000 0.303 585 V C 0.779 176.874 176.094 0.002 0.000 1.054 585 V CA 0.107 62.408 62.300 0.001 0.000 1.106 585 V CB 0.402 32.224 31.823 -0.001 0.000 0.957 585 V HN 0.702 nan 8.190 nan 0.000 0.486 586 E N 0.000 120.203 120.200 0.005 0.000 2.725 586 E HA 0.000 4.351 4.350 0.002 0.000 0.291 586 E CA 0.000 56.403 56.400 0.005 0.000 0.976 586 E CB 0.000 29.704 29.700 0.007 0.000 0.812 586 E HN 0.000 nan 8.360 nan 0.000 0.440