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 3iad_1_A DATA FIRST_RESID 249 DATA SEQUENCE GVKTEQEDVL AKELEDVNKW GLHVFRIAEL SGNRPLTVIM HTIFQERDLL DATA SEQUENCE KTFKIPVDTL ITYLMTLEDH YHADVAYHNN IHAADVVQST HVLLSTPALE DATA SEQUENCE AVFTDLEILA AIFASAIHDV DHPGVSNQFL INTNSELALM YNDSSVLENH DATA SEQUENCE HLAVGFKLLQ EENCDIFQNL TKKQRQSLRK MVIDIVLATD MSKHMNLLAD DATA SEQUENCE LKTMVETKKV TSSGVLLLDN YSDRIQVLQN MVHCADLSNP TKPLQLYRQW DATA SEQUENCE TDRIMEEFFR QGDRERERGM EISPMCDKHN ASVEKSQVGF IDYIVHPLWE DATA SEQUENCE TWADLVHPDA QDILDTLEDN REWYQSTXXX XXXXXXXXXX XXXXXNQVSE DATA SEQUENCE FISNTFLD 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 249 G HA2 0.000 nan 3.960 nan 0.000 0.244 249 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 249 G C 0.000 174.905 174.900 0.008 0.000 0.946 249 G CA 0.000 45.104 45.100 0.007 0.000 0.502 250 V N -1.868 118.049 119.914 0.006 0.000 2.448 250 V HA 0.683 4.800 4.120 -0.004 0.000 0.295 250 V C 0.064 176.160 176.094 0.004 0.000 1.025 250 V CA -1.508 60.796 62.300 0.006 0.000 0.859 250 V CB 1.509 33.334 31.823 0.005 0.000 0.988 250 V HN 0.209 nan 8.190 nan 0.000 0.431 251 K N 2.740 123.143 120.400 0.005 0.000 2.219 251 K HA 0.380 4.697 4.320 -0.004 0.000 0.258 251 K C 0.658 177.259 176.600 0.002 0.000 1.008 251 K CA -0.142 56.148 56.287 0.004 0.000 0.928 251 K CB 0.650 33.154 32.500 0.007 0.000 0.983 251 K HN 0.905 nan 8.250 nan 0.000 0.484 252 T N 0.560 115.114 114.554 -0.000 0.000 2.698 252 T HA 0.007 4.354 4.350 -0.004 0.000 0.295 252 T C 1.273 175.973 174.700 -0.000 0.000 1.007 252 T CA -0.805 61.294 62.100 -0.001 0.000 0.980 252 T CB 0.509 69.375 68.868 -0.004 0.000 1.036 252 T HN 0.459 nan 8.240 nan 0.000 0.526 253 E N 0.133 120.332 120.200 -0.001 0.000 2.072 253 E HA -0.157 4.191 4.350 -0.004 0.000 0.191 253 E C 2.191 178.790 176.600 -0.001 0.000 0.985 253 E CA 1.128 57.527 56.400 -0.001 0.000 0.801 253 E CB -0.293 29.406 29.700 -0.002 0.000 0.750 253 E HN 0.729 nan 8.360 nan 0.000 0.452 254 Q N 0.756 120.554 119.800 -0.003 0.000 2.079 254 Q HA -0.164 4.174 4.340 -0.004 0.000 0.200 254 Q C 1.854 177.853 176.000 -0.002 0.000 0.974 254 Q CA 1.329 57.129 55.803 -0.004 0.000 0.840 254 Q CB 0.094 28.828 28.738 -0.007 0.000 0.898 254 Q HN 0.284 nan 8.270 nan 0.000 0.430 255 E N 0.161 120.359 120.200 -0.002 0.000 2.153 255 E HA -0.213 4.135 4.350 -0.004 0.000 0.194 255 E C 1.442 178.045 176.600 0.006 0.000 0.988 255 E CA 1.283 57.683 56.400 0.000 0.000 0.811 255 E CB 0.012 29.711 29.700 -0.001 0.000 0.746 255 E HN 0.404 nan 8.360 nan 0.000 0.466 256 D N -0.167 120.237 120.400 0.006 0.000 2.137 256 D HA -0.109 4.529 4.640 -0.004 0.000 0.202 256 D C 1.892 178.198 176.300 0.011 0.000 0.970 256 D CA 0.703 54.709 54.000 0.009 0.000 0.837 256 D CB 0.226 41.031 40.800 0.008 0.000 0.981 256 D HN -0.074 nan 8.370 nan 0.000 0.475 257 V N 0.710 120.629 119.914 0.008 0.000 2.343 257 V HA -0.192 3.926 4.120 -0.004 0.000 0.247 257 V C 2.480 178.582 176.094 0.013 0.000 1.051 257 V CA 1.380 63.685 62.300 0.009 0.000 1.036 257 V CB -0.611 31.214 31.823 0.003 0.000 0.654 257 V HN 0.300 nan 8.190 nan 0.000 0.451 258 L N 1.150 122.379 121.223 0.010 0.000 2.012 258 L HA -0.112 4.226 4.340 -0.004 0.000 0.210 258 L C 2.482 179.363 176.870 0.018 0.000 1.073 258 L CA 2.431 57.278 54.840 0.012 0.000 0.748 258 L CB -1.068 40.994 42.059 0.006 0.000 0.891 258 L HN 0.221 nan 8.230 nan 0.000 0.431 259 A N -0.707 122.124 122.820 0.018 0.000 1.940 259 A HA -0.258 4.059 4.320 -0.004 0.000 0.219 259 A C 2.333 179.932 177.584 0.024 0.000 1.176 259 A CA 2.123 54.174 52.037 0.023 0.000 0.631 259 A CB -0.539 18.475 19.000 0.023 0.000 0.814 259 A HN 0.556 nan 8.150 nan 0.000 0.446 260 K N -0.616 119.798 120.400 0.024 0.000 2.155 260 K HA -0.063 4.254 4.320 -0.004 0.000 0.203 260 K C 1.874 178.494 176.600 0.032 0.000 1.052 260 K CA 1.087 57.389 56.287 0.026 0.000 0.948 260 K CB -0.052 32.462 32.500 0.025 0.000 0.728 260 K HN 0.411 nan 8.250 nan 0.000 0.448 261 E N 0.978 121.200 120.200 0.036 0.000 2.106 261 E HA -0.122 4.226 4.350 -0.004 0.000 0.192 261 E C 1.877 178.495 176.600 0.030 0.000 0.984 261 E CA 0.873 57.301 56.400 0.047 0.000 0.806 261 E CB -0.013 29.720 29.700 0.054 0.000 0.750 261 E HN 0.322 nan 8.360 nan 0.000 0.458 262 L N 0.969 122.206 121.223 0.025 0.000 2.551 262 L HA -0.084 4.253 4.340 -0.004 0.000 0.228 262 L C 1.898 178.783 176.870 0.025 0.000 1.153 262 L CA 0.495 55.347 54.840 0.020 0.000 0.851 262 L CB -0.247 41.825 42.059 0.022 0.000 0.959 262 L HN 0.047 nan 8.230 nan 0.000 0.451 263 E N -0.129 120.087 120.200 0.026 0.000 2.347 263 E HA -0.153 4.194 4.350 -0.004 0.000 0.196 263 E C 0.612 177.229 176.600 0.028 0.000 1.008 263 E CA 0.497 56.914 56.400 0.029 0.000 0.852 263 E CB 0.065 29.781 29.700 0.027 0.000 0.783 263 E HN 0.437 nan 8.360 nan 0.000 0.505 264 D N 0.467 120.878 120.400 0.017 0.000 2.319 264 D HA -0.030 4.607 4.640 -0.004 0.000 0.230 264 D C 1.461 177.775 176.300 0.024 0.000 1.094 264 D CA 0.069 54.072 54.000 0.005 0.000 0.856 264 D CB 0.561 41.335 40.800 -0.042 0.000 0.915 264 D HN -0.013 nan 8.370 nan 0.000 0.517 265 V N 1.060 121.002 119.914 0.048 0.000 2.720 265 V HA -0.184 3.934 4.120 -0.004 0.000 0.256 265 V C 1.093 177.296 176.094 0.182 0.000 1.082 265 V CA 1.421 63.769 62.300 0.079 0.000 1.101 265 V CB -0.140 31.715 31.823 0.054 0.000 0.693 265 V HN 0.170 nan 8.190 nan 0.000 0.479 266 N N 0.246 119.044 118.700 0.162 0.000 2.322 266 N HA 0.118 4.856 4.740 -0.004 0.000 0.194 266 N C 0.058 175.630 175.510 0.104 0.000 1.126 266 N CA 0.235 53.372 53.050 0.145 0.000 0.845 266 N CB 0.232 38.785 38.487 0.110 0.000 0.976 266 N HN 0.533 nan 8.380 nan 0.000 0.475 267 K N 0.124 120.582 120.400 0.096 0.000 2.274 267 K HA 0.149 4.467 4.320 -0.004 0.000 0.262 267 K C -0.429 176.249 176.600 0.130 0.000 0.961 267 K CA -0.672 55.676 56.287 0.101 0.000 0.833 267 K CB 1.783 34.309 32.500 0.043 0.000 1.102 267 K HN 0.084 nan 8.250 nan 0.000 0.436 268 W N 2.337 123.618 121.300 -0.032 0.000 2.385 268 W HA -0.056 4.602 4.660 -0.004 0.000 0.336 268 W C 0.719 177.202 176.519 -0.059 0.000 1.351 268 W CA 2.056 59.375 57.345 -0.044 0.000 1.295 268 W CB 0.478 29.905 29.460 -0.056 0.000 1.239 268 W HN 1.014 nan 8.180 nan 0.000 0.565 269 G N 4.144 112.826 108.800 -0.197 0.000 2.134 269 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.209 269 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.209 269 G C -0.436 174.335 174.900 -0.215 0.000 0.993 269 G CA -0.230 44.782 45.100 -0.146 0.000 0.669 269 G HN 0.605 nan 8.290 nan 0.000 0.519 270 L N 2.100 123.204 121.223 -0.198 0.000 2.578 270 L HA 0.314 4.651 4.340 -0.004 0.000 0.279 270 L C 0.702 177.480 176.870 -0.152 0.000 1.227 270 L CA -0.322 54.404 54.840 -0.189 0.000 0.900 270 L CB 0.039 42.026 42.059 -0.119 0.000 1.144 270 L HN 0.307 nan 8.230 nan 0.000 0.496 271 H N 5.637 124.690 119.070 -0.028 0.000 3.629 271 H HA -0.001 4.553 4.556 -0.004 0.000 0.245 271 H C 1.153 176.451 175.328 -0.050 0.000 1.599 271 H CA 0.415 56.454 56.048 -0.015 0.000 1.557 271 H CB 0.171 29.933 29.762 -0.000 0.000 1.823 271 H HN 0.669 nan 8.280 nan 0.000 0.614 272 V N 2.621 122.516 119.914 -0.031 0.000 2.453 272 V HA -0.211 3.907 4.120 -0.004 0.000 0.247 272 V C 1.578 177.538 176.094 -0.223 0.000 1.048 272 V CA 1.391 63.585 62.300 -0.178 0.000 1.049 272 V CB -0.433 31.215 31.823 -0.291 0.000 0.672 272 V HN 0.392 nan 8.190 nan 0.000 0.457 273 F N 0.289 120.192 119.950 -0.078 0.000 2.186 273 F HA -0.028 4.496 4.527 -0.004 0.000 0.299 273 F C 2.630 178.375 175.800 -0.091 0.000 1.090 273 F CA 1.837 59.756 58.000 -0.134 0.000 1.307 273 F CB -0.529 38.338 39.000 -0.221 0.000 1.019 273 F HN 0.021 nan 8.300 nan 0.000 0.489 274 R N 0.495 121.058 120.500 0.105 0.000 2.115 274 R HA -0.075 4.263 4.340 -0.004 0.000 0.226 274 R C 2.214 178.527 176.300 0.021 0.000 1.100 274 R CA 1.004 57.127 56.100 0.039 0.000 0.980 274 R CB -0.432 29.874 30.300 0.009 0.000 0.875 274 R HN 0.295 nan 8.270 nan 0.000 0.445 275 I N 0.604 121.184 120.570 0.016 0.000 2.264 275 I HA -0.281 3.886 4.170 -0.004 0.000 0.248 275 I C 2.503 178.608 176.117 -0.020 0.000 1.111 275 I CA 1.277 62.573 61.300 -0.006 0.000 1.382 275 I CB -0.324 37.663 38.000 -0.022 0.000 1.060 275 I HN 0.207 nan 8.210 nan 0.000 0.418 276 A N 0.462 123.267 122.820 -0.025 0.000 1.908 276 A HA -0.242 4.075 4.320 -0.004 0.000 0.218 276 A C 2.223 179.802 177.584 -0.008 0.000 1.181 276 A CA 1.847 53.871 52.037 -0.022 0.000 0.627 276 A CB -0.549 18.444 19.000 -0.011 0.000 0.818 276 A HN 0.463 nan 8.150 nan 0.000 0.445 277 E N -0.368 119.833 120.200 0.001 0.000 2.072 277 E HA -0.055 4.293 4.350 -0.004 0.000 0.190 277 E C 1.862 178.456 176.600 -0.010 0.000 0.982 277 E CA 0.940 57.336 56.400 -0.006 0.000 0.803 277 E CB -0.219 29.476 29.700 -0.008 0.000 0.755 277 E HN 0.614 nan 8.360 nan 0.000 0.453 278 L N 0.848 122.066 121.223 -0.009 0.000 2.291 278 L HA -0.062 4.275 4.340 -0.004 0.000 0.214 278 L C 2.239 179.102 176.870 -0.012 0.000 1.120 278 L CA 0.822 55.657 54.840 -0.009 0.000 0.799 278 L CB -0.122 41.935 42.059 -0.004 0.000 0.925 278 L HN 0.137 nan 8.230 nan 0.000 0.446 279 S N -1.101 114.590 115.700 -0.015 0.000 2.575 279 S HA 0.221 4.688 4.470 -0.004 0.000 0.215 279 S C 1.335 175.922 174.600 -0.022 0.000 0.966 279 S CA 0.248 58.436 58.200 -0.020 0.000 0.911 279 S CB 0.501 63.685 63.200 -0.026 0.000 0.780 279 S HN 0.445 nan 8.310 nan 0.000 0.514 280 G N 2.115 110.904 108.800 -0.019 0.000 2.248 280 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.263 280 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.263 280 G C 0.138 175.028 174.900 -0.018 0.000 1.082 280 G CA -0.105 44.984 45.100 -0.018 0.000 0.863 280 G HN 0.777 nan 8.290 nan 0.000 0.495 281 N N -1.137 117.553 118.700 -0.017 0.000 2.758 281 N HA -0.180 4.558 4.740 -0.004 0.000 0.248 281 N C 0.733 176.227 175.510 -0.027 0.000 1.076 281 N CA 1.629 54.669 53.050 -0.017 0.000 0.696 281 N CB -0.628 37.854 38.487 -0.008 0.000 0.979 281 N HN 0.844 nan 8.380 nan 0.000 0.550 282 R N -0.326 120.153 120.500 -0.035 0.000 2.834 282 R HA 0.193 4.531 4.340 -0.004 0.000 0.362 282 R C -1.698 174.567 176.300 -0.057 0.000 1.147 282 R CA -0.964 55.109 56.100 -0.046 0.000 1.125 282 R CB 0.908 31.181 30.300 -0.044 0.000 1.361 282 R HN 0.267 nan 8.270 nan 0.000 0.598 283 P HA -0.170 nan 4.420 nan 0.000 0.217 283 P C 1.368 178.610 177.300 -0.097 0.000 1.150 283 P CA 0.709 63.760 63.100 -0.082 0.000 0.832 283 P CB 0.371 32.009 31.700 -0.103 0.000 0.787 284 L N -0.115 121.034 121.223 -0.123 0.000 2.046 284 L HA -0.082 4.256 4.340 -0.004 0.000 0.208 284 L C 2.322 179.136 176.870 -0.093 0.000 1.077 284 L CA 2.212 56.972 54.840 -0.135 0.000 0.747 284 L CB -1.706 40.241 42.059 -0.186 0.000 0.896 284 L HN -0.075 nan 8.230 nan 0.000 0.432 285 T N -0.914 113.592 114.554 -0.081 0.000 2.737 285 T HA -0.148 4.200 4.350 -0.004 0.000 0.265 285 T C 1.919 176.599 174.700 -0.034 0.000 1.038 285 T CA 1.941 64.000 62.100 -0.068 0.000 1.144 285 T CB -0.405 68.419 68.868 -0.073 0.000 0.866 285 T HN 0.392 nan 8.240 nan 0.000 0.434 286 V N -0.094 119.803 119.914 -0.027 0.000 2.453 286 V HA 0.014 4.132 4.120 -0.004 0.000 0.247 286 V C 2.198 178.310 176.094 0.031 0.000 1.048 286 V CA 1.291 63.599 62.300 0.014 0.000 1.049 286 V CB -0.923 30.898 31.823 -0.003 0.000 0.672 286 V HN 0.465 nan 8.190 nan 0.000 0.457 287 I N -0.652 119.909 120.570 -0.014 0.000 2.286 287 I HA -0.125 4.043 4.170 -0.004 0.000 0.245 287 I C 2.862 178.969 176.117 -0.017 0.000 1.104 287 I CA 1.597 62.881 61.300 -0.026 0.000 1.397 287 I CB -0.285 37.682 38.000 -0.055 0.000 1.072 287 I HN 0.242 nan 8.210 nan 0.000 0.417 288 M N -0.188 119.399 119.600 -0.022 0.000 2.117 288 M HA -0.262 4.216 4.480 -0.004 0.000 0.262 288 M C 2.457 178.736 176.300 -0.036 0.000 1.065 288 M CA 1.938 57.220 55.300 -0.030 0.000 1.114 288 M CB -1.409 31.117 32.600 -0.124 0.000 1.361 288 M HN 0.301 nan 8.290 nan 0.000 0.408 289 H N 0.285 119.287 119.070 -0.113 0.000 2.293 289 H HA -0.098 4.455 4.556 -0.004 0.000 0.300 289 H C 1.789 177.134 175.328 0.029 0.000 1.082 289 H CA 2.677 58.684 56.048 -0.069 0.000 1.308 289 H CB -0.233 29.494 29.762 -0.058 0.000 1.375 289 H HN 0.276 nan 8.280 nan 0.000 0.495 290 T N 0.624 115.168 114.554 -0.016 0.000 2.720 290 T HA -0.154 4.193 4.350 -0.004 0.000 0.268 290 T C 2.215 176.869 174.700 -0.076 0.000 1.037 290 T CA 1.741 63.803 62.100 -0.063 0.000 1.144 290 T CB -0.313 68.547 68.868 -0.012 0.000 0.864 290 T HN 0.303 nan 8.240 nan 0.000 0.444 291 I N -0.201 120.336 120.570 -0.055 0.000 2.315 291 I HA -0.088 4.080 4.170 -0.004 0.000 0.248 291 I C 1.951 178.108 176.117 0.065 0.000 1.117 291 I CA 1.067 62.295 61.300 -0.120 0.000 1.404 291 I CB -0.267 37.617 38.000 -0.194 0.000 1.071 291 I HN 0.132 nan 8.210 nan 0.000 0.419 292 F N 0.884 120.771 119.950 -0.106 0.000 2.146 292 F HA -0.178 4.346 4.527 -0.005 0.000 0.298 292 F C 2.693 178.449 175.800 -0.073 0.000 1.096 292 F CA 1.163 59.134 58.000 -0.047 0.000 1.275 292 F CB -0.666 38.325 39.000 -0.014 0.000 1.008 292 F HN 0.061 nan 8.300 nan 0.000 0.480 293 Q N 0.166 119.974 119.800 0.013 0.000 1.993 293 Q HA -0.242 4.096 4.340 -0.004 0.000 0.202 293 Q C 2.194 178.185 176.000 -0.014 0.000 0.984 293 Q CA 1.686 57.461 55.803 -0.047 0.000 0.837 293 Q CB -0.853 27.797 28.738 -0.147 0.000 0.902 293 Q HN 0.424 nan 8.270 nan 0.000 0.423 294 E N 0.988 121.178 120.200 -0.016 0.000 2.113 294 E HA -0.227 4.120 4.350 -0.004 0.000 0.210 294 E C 1.647 178.265 176.600 0.031 0.000 1.040 294 E CA 1.759 58.168 56.400 0.014 0.000 0.847 294 E CB 0.012 29.722 29.700 0.016 0.000 0.755 294 E HN 0.196 nan 8.360 nan 0.000 0.459 295 R N -0.359 120.154 120.500 0.022 0.000 2.310 295 R HA 0.038 4.376 4.340 -0.004 0.000 0.202 295 R C 0.122 176.416 176.300 -0.009 0.000 0.933 295 R CA 0.656 56.767 56.100 0.018 0.000 1.054 295 R CB 0.214 30.518 30.300 0.007 0.000 0.985 295 R HN 0.182 nan 8.270 nan 0.000 0.489 296 D N -0.076 120.321 120.400 -0.005 0.000 2.907 296 D HA -0.164 4.473 4.640 -0.004 0.000 0.226 296 D C 0.407 176.698 176.300 -0.016 0.000 1.141 296 D CA 0.421 54.416 54.000 -0.008 0.000 0.779 296 D CB -1.084 39.705 40.800 -0.018 0.000 1.095 296 D HN 0.238 nan 8.370 nan 0.000 0.430 297 L N -0.670 120.549 121.223 -0.007 0.000 2.291 297 L HA -0.048 4.290 4.340 -0.004 0.000 0.214 297 L C 2.310 179.292 176.870 0.187 0.000 1.120 297 L CA 0.368 55.231 54.840 0.039 0.000 0.799 297 L CB -0.199 41.696 42.059 -0.274 0.000 0.925 297 L HN 0.191 nan 8.230 nan 0.000 0.446 298 L N -0.188 121.142 121.223 0.178 0.000 2.027 298 L HA -0.184 4.153 4.340 -0.004 0.000 0.206 298 L C 2.547 179.482 176.870 0.108 0.000 1.074 298 L CA 1.721 56.673 54.840 0.188 0.000 0.745 298 L CB -0.469 41.686 42.059 0.160 0.000 0.898 298 L HN 0.084 nan 8.230 nan 0.000 0.433 299 K N -1.123 119.303 120.400 0.043 0.000 2.057 299 K HA -0.095 4.222 4.320 -0.004 0.000 0.206 299 K C 2.072 178.631 176.600 -0.069 0.000 1.050 299 K CA 1.681 57.967 56.287 -0.003 0.000 0.935 299 K CB -0.295 32.195 32.500 -0.016 0.000 0.715 299 K HN 0.252 nan 8.250 nan 0.000 0.439 300 T N 0.480 114.933 114.554 -0.170 0.000 2.788 300 T HA -0.102 4.245 4.350 -0.004 0.000 0.268 300 T C 1.017 175.394 174.700 -0.538 0.000 1.044 300 T CA 1.267 63.112 62.100 -0.426 0.000 1.139 300 T CB -0.109 68.349 68.868 -0.683 0.000 0.867 300 T HN 0.082 nan 8.240 nan 0.000 0.454 301 F N 0.565 120.534 119.950 0.032 0.000 2.653 301 F HA 0.389 4.914 4.527 -0.003 0.000 0.304 301 F C 0.613 176.449 175.800 0.059 0.000 1.092 301 F CA -0.648 57.384 58.000 0.052 0.000 1.279 301 F CB 0.133 39.181 39.000 0.080 0.000 1.044 301 F HN -0.220 nan 8.300 nan 0.000 0.564 302 K N 1.219 121.708 120.400 0.147 0.000 3.148 302 K HA -0.201 4.117 4.320 -0.004 0.000 0.267 302 K C -0.413 176.260 176.600 0.123 0.000 0.996 302 K CA 0.507 56.858 56.287 0.106 0.000 0.737 302 K CB -2.168 30.380 32.500 0.079 0.000 1.308 302 K HN 0.393 nan 8.250 nan 0.000 0.470 303 I N 1.657 122.316 120.570 0.149 0.000 2.325 303 I HA 0.134 4.302 4.170 -0.004 0.000 0.291 303 I C -1.735 174.436 176.117 0.088 0.000 1.019 303 I CA -2.246 59.124 61.300 0.117 0.000 1.302 303 I CB 0.745 38.840 38.000 0.157 0.000 1.401 303 I HN -0.145 nan 8.210 nan 0.000 0.485 304 P HA -0.033 nan 4.420 nan 0.000 0.267 304 P C 0.839 178.171 177.300 0.054 0.000 1.205 304 P CA 0.001 63.130 63.100 0.049 0.000 0.765 304 P CB 1.084 32.802 31.700 0.031 0.000 0.828 305 V N 3.703 123.657 119.914 0.066 0.000 2.343 305 V HA -0.243 3.874 4.120 -0.004 0.000 0.247 305 V C 1.769 177.888 176.094 0.041 0.000 1.051 305 V CA 2.625 64.973 62.300 0.080 0.000 1.036 305 V CB -0.878 31.004 31.823 0.098 0.000 0.654 305 V HN 0.688 nan 8.190 nan 0.000 0.451 306 D N -1.384 119.031 120.400 0.025 0.000 2.117 306 D HA -0.200 4.437 4.640 -0.004 0.000 0.197 306 D C 1.935 178.240 176.300 0.009 0.000 0.987 306 D CA 2.012 56.017 54.000 0.008 0.000 0.829 306 D CB -0.799 40.007 40.800 0.009 0.000 0.961 306 D HN 0.488 nan 8.370 nan 0.000 0.460 307 T N 1.071 115.633 114.554 0.014 0.000 2.777 307 T HA -0.101 4.246 4.350 -0.004 0.000 0.266 307 T C 1.942 176.651 174.700 0.014 0.000 1.040 307 T CA 0.877 62.982 62.100 0.009 0.000 1.141 307 T CB -0.336 68.527 68.868 -0.007 0.000 0.868 307 T HN 0.063 nan 8.240 nan 0.000 0.444 308 L N 1.148 122.375 121.223 0.007 0.000 2.046 308 L HA -0.016 4.322 4.340 -0.004 0.000 0.208 308 L C 2.062 178.937 176.870 0.009 0.000 1.077 308 L CA 1.552 56.391 54.840 -0.002 0.000 0.747 308 L CB -0.634 41.426 42.059 0.002 0.000 0.896 308 L HN 0.155 nan 8.230 nan 0.000 0.432 309 I N -0.659 119.905 120.570 -0.010 0.000 2.315 309 I HA -0.236 3.931 4.170 -0.004 0.000 0.248 309 I C 2.305 178.407 176.117 -0.026 0.000 1.117 309 I CA 1.586 62.857 61.300 -0.049 0.000 1.404 309 I CB -1.756 36.190 38.000 -0.091 0.000 1.071 309 I HN 0.307 nan 8.210 nan 0.000 0.419 310 T N 0.252 114.808 114.554 0.003 0.000 2.788 310 T HA -0.225 4.123 4.350 -0.004 0.000 0.268 310 T C 1.847 176.566 174.700 0.032 0.000 1.044 310 T CA 1.331 63.439 62.100 0.015 0.000 1.139 310 T CB -0.487 68.398 68.868 0.028 0.000 0.867 310 T HN 0.297 nan 8.240 nan 0.000 0.454 311 Y N 1.816 122.085 120.300 -0.052 0.000 2.133 311 Y HA 0.004 4.551 4.550 -0.006 0.000 0.287 311 Y C 2.022 177.902 175.900 -0.034 0.000 1.134 311 Y CA 0.948 59.019 58.100 -0.049 0.000 1.133 311 Y CB -0.589 37.819 38.460 -0.086 0.000 0.987 311 Y HN 0.085 nan 8.280 nan 0.000 0.502 312 L N -0.480 120.679 121.223 -0.107 0.000 2.042 312 L HA -0.318 4.020 4.340 -0.004 0.000 0.210 312 L C 2.538 179.307 176.870 -0.168 0.000 1.076 312 L CA 1.921 56.660 54.840 -0.168 0.000 0.749 312 L CB -0.571 41.436 42.059 -0.088 0.000 0.893 312 L HN 0.357 nan 8.230 nan 0.000 0.432 313 M N -1.210 118.322 119.600 -0.113 0.000 2.132 313 M HA -0.158 4.320 4.480 -0.004 0.000 0.263 313 M C 2.289 178.553 176.300 -0.060 0.000 1.065 313 M CA 1.808 57.065 55.300 -0.072 0.000 1.122 313 M CB -0.572 31.999 32.600 -0.049 0.000 1.365 313 M HN 0.221 nan 8.290 nan 0.000 0.411 314 T N 1.287 115.784 114.554 -0.095 0.000 2.708 314 T HA -0.143 4.204 4.350 -0.004 0.000 0.266 314 T C 1.698 176.373 174.700 -0.043 0.000 1.037 314 T CA 1.221 63.294 62.100 -0.044 0.000 1.146 314 T CB -0.339 68.479 68.868 -0.084 0.000 0.865 314 T HN 0.222 nan 8.240 nan 0.000 0.435 315 L N 1.415 122.460 121.223 -0.297 0.000 1.994 315 L HA -0.047 4.291 4.340 -0.004 0.000 0.208 315 L C 2.472 179.383 176.870 0.068 0.000 1.071 315 L CA 2.041 56.734 54.840 -0.245 0.000 0.745 315 L CB -0.769 41.012 42.059 -0.463 0.000 0.892 315 L HN 0.277 nan 8.230 nan 0.000 0.431 316 E N -0.795 119.435 120.200 0.050 0.000 2.085 316 E HA -0.279 4.069 4.350 -0.004 0.000 0.194 316 E C 1.744 178.453 176.600 0.180 0.000 0.994 316 E CA 1.628 58.111 56.400 0.137 0.000 0.801 316 E CB -0.118 29.583 29.700 0.002 0.000 0.743 316 E HN 0.536 nan 8.360 nan 0.000 0.453 317 D N -0.592 119.875 120.400 0.112 0.000 2.221 317 D HA -0.146 4.492 4.640 -0.004 0.000 0.204 317 D C 1.146 177.458 176.300 0.021 0.000 0.982 317 D CA 1.059 55.096 54.000 0.061 0.000 0.857 317 D CB -0.168 40.646 40.800 0.023 0.000 0.934 317 D HN 0.396 nan 8.370 nan 0.000 0.475 318 H N -1.852 117.247 119.070 0.047 0.000 2.539 318 H HA 0.132 4.686 4.556 -0.004 0.000 0.269 318 H C -0.241 175.121 175.328 0.057 0.000 0.980 318 H CA -0.102 55.967 56.048 0.035 0.000 1.152 318 H CB -0.089 29.651 29.762 -0.036 0.000 1.407 318 H HN 0.117 nan 8.280 nan 0.000 0.564 319 Y N 0.852 121.258 120.300 0.177 0.000 2.346 319 Y HA 0.051 4.600 4.550 -0.002 0.000 0.330 319 Y C 0.715 176.767 175.900 0.253 0.000 1.178 319 Y CA -0.022 58.187 58.100 0.181 0.000 1.331 319 Y CB 0.433 38.941 38.460 0.080 0.000 1.253 319 Y HN 0.251 nan 8.280 nan 0.000 0.529 320 H N 2.471 121.664 119.070 0.206 0.000 2.800 320 H HA 0.203 4.756 4.556 -0.005 0.000 0.291 320 H C 0.510 175.914 175.328 0.127 0.000 1.076 320 H CA -0.070 56.059 56.048 0.135 0.000 1.452 320 H CB 1.271 31.116 29.762 0.137 0.000 1.461 320 H HN 0.966 nan 8.280 nan 0.000 0.488 321 A N 3.422 126.339 122.820 0.162 0.000 2.070 321 A HA -0.196 4.121 4.320 -0.004 0.000 0.220 321 A C 1.534 179.178 177.584 0.100 0.000 1.159 321 A CA 1.581 53.682 52.037 0.106 0.000 0.656 321 A CB -0.268 18.762 19.000 0.050 0.000 0.800 321 A HN 0.803 nan 8.150 nan 0.000 0.453 322 D N -1.738 118.731 120.400 0.115 0.000 2.349 322 D HA 0.217 4.854 4.640 -0.004 0.000 0.214 322 D C -0.031 176.349 176.300 0.134 0.000 1.063 322 D CA -0.098 53.962 54.000 0.099 0.000 0.847 322 D CB -0.030 40.813 40.800 0.071 0.000 0.933 322 D HN 0.072 nan 8.370 nan 0.000 0.513 323 V N 0.919 120.942 119.914 0.182 0.000 2.394 323 V HA 0.523 4.641 4.120 -0.004 0.000 0.282 323 V C 1.218 177.400 176.094 0.147 0.000 1.031 323 V CA -0.315 62.096 62.300 0.184 0.000 0.881 323 V CB 1.209 33.175 31.823 0.238 0.000 0.982 323 V HN 0.270 nan 8.190 nan 0.000 0.451 324 A N 4.260 127.153 122.820 0.121 0.000 1.968 324 A HA -0.107 4.210 4.320 -0.004 0.000 0.217 324 A C 1.687 179.348 177.584 0.128 0.000 1.169 324 A CA 1.520 53.614 52.037 0.095 0.000 0.638 324 A CB -0.213 18.823 19.000 0.060 0.000 0.812 324 A HN 0.907 nan 8.150 nan 0.000 0.446 325 Y N -0.971 119.310 120.300 -0.031 0.000 2.439 325 Y HA 0.201 4.748 4.550 -0.005 0.000 0.281 325 Y C 0.851 176.635 175.900 -0.194 0.000 1.145 325 Y CA 0.535 58.561 58.100 -0.125 0.000 1.252 325 Y CB 0.191 38.409 38.460 -0.404 0.000 1.271 325 Y HN 0.343 nan 8.280 nan 0.000 0.516 326 H N 2.100 121.242 119.070 0.121 0.000 3.220 326 H HA 0.162 4.716 4.556 -0.003 0.000 0.225 326 H C -0.876 174.524 175.328 0.120 0.000 1.869 326 H CA -0.096 55.931 56.048 -0.035 0.000 1.428 326 H CB -1.026 28.477 29.762 -0.432 0.000 1.792 326 H HN 0.382 nan 8.280 nan 0.000 0.595 327 N N -0.948 117.866 118.700 0.190 0.000 2.966 327 N HA 0.041 4.779 4.740 -0.004 0.000 0.314 327 N C 0.943 176.414 175.510 -0.065 0.000 1.397 327 N CA -1.018 52.158 53.050 0.210 0.000 0.776 327 N CB 0.448 39.025 38.487 0.151 0.000 1.576 327 N HN 0.092 nan 8.380 nan 0.000 0.592 328 N N 0.244 118.843 118.700 -0.168 0.000 2.258 328 N HA -0.178 4.559 4.740 -0.004 0.000 0.187 328 N C 1.094 176.419 175.510 -0.308 0.000 1.012 328 N CA 1.377 54.154 53.050 -0.455 0.000 0.870 328 N CB -0.539 37.819 38.487 -0.215 0.000 0.977 328 N HN 0.701 nan 8.380 nan 0.000 0.434 329 I N 0.121 120.612 120.570 -0.131 0.000 2.286 329 I HA -0.179 3.988 4.170 -0.004 0.000 0.245 329 I C 2.595 178.691 176.117 -0.035 0.000 1.104 329 I CA 1.177 62.427 61.300 -0.083 0.000 1.397 329 I CB -0.531 37.447 38.000 -0.037 0.000 1.072 329 I HN 0.147 nan 8.210 nan 0.000 0.417 330 H N 1.672 120.659 119.070 -0.137 0.000 2.353 330 H HA -0.107 4.446 4.556 -0.005 0.000 0.300 330 H C 2.175 177.328 175.328 -0.291 0.000 1.090 330 H CA 1.685 57.488 56.048 -0.410 0.000 1.327 330 H CB -0.042 29.374 29.762 -0.577 0.000 1.383 330 H HN 0.262 nan 8.280 nan 0.000 0.508 331 A N 1.252 123.826 122.820 -0.410 0.000 1.859 331 A HA -0.168 4.150 4.320 -0.004 0.000 0.217 331 A C 2.711 180.092 177.584 -0.339 0.000 1.198 331 A CA 2.354 54.133 52.037 -0.430 0.000 0.629 331 A CB -1.661 16.816 19.000 -0.872 0.000 0.830 331 A HN 0.659 nan 8.150 nan 0.000 0.446 332 A N -0.312 122.322 122.820 -0.311 0.000 1.917 332 A HA -0.272 4.045 4.320 -0.004 0.000 0.219 332 A C 1.824 179.275 177.584 -0.222 0.000 1.182 332 A CA 2.471 54.375 52.037 -0.221 0.000 0.633 332 A CB -0.900 17.988 19.000 -0.187 0.000 0.819 332 A HN 0.660 nan 8.150 nan 0.000 0.448 333 D N -0.778 119.455 120.400 -0.278 0.000 2.097 333 D HA -0.120 4.518 4.640 -0.004 0.000 0.195 333 D C 1.775 177.872 176.300 -0.339 0.000 0.989 333 D CA 1.622 55.443 54.000 -0.299 0.000 0.827 333 D CB -0.067 40.529 40.800 -0.339 0.000 0.966 333 D HN 0.151 nan 8.370 nan 0.000 0.456 334 V N -0.014 119.642 119.914 -0.430 0.000 2.343 334 V HA -0.221 3.897 4.120 -0.004 0.000 0.247 334 V C 2.595 178.553 176.094 -0.226 0.000 1.051 334 V CA 1.278 63.352 62.300 -0.375 0.000 1.036 334 V CB -0.501 31.010 31.823 -0.520 0.000 0.654 334 V HN 0.180 nan 8.190 nan 0.000 0.451 335 V N -0.157 119.651 119.914 -0.177 0.000 2.255 335 V HA -0.321 3.796 4.120 -0.004 0.000 0.247 335 V C 2.554 178.638 176.094 -0.016 0.000 1.051 335 V CA 2.445 64.701 62.300 -0.072 0.000 1.018 335 V CB -0.686 31.107 31.823 -0.050 0.000 0.641 335 V HN 0.572 nan 8.190 nan 0.000 0.445 336 Q N -0.169 119.600 119.800 -0.052 0.000 2.119 336 Q HA -0.163 4.174 4.340 -0.004 0.000 0.201 336 Q C 2.368 178.390 176.000 0.037 0.000 0.972 336 Q CA 2.097 57.908 55.803 0.013 0.000 0.847 336 Q CB -0.118 28.588 28.738 -0.053 0.000 0.903 336 Q HN 0.682 nan 8.270 nan 0.000 0.433 337 S N 0.030 115.676 115.700 -0.089 0.000 2.368 337 S HA -0.096 4.372 4.470 -0.004 0.000 0.224 337 S C 1.995 176.690 174.600 0.159 0.000 1.029 337 S CA 1.580 59.737 58.200 -0.071 0.000 0.988 337 S CB -0.432 62.616 63.200 -0.254 0.000 0.838 337 S HN 0.440 nan 8.310 nan 0.000 0.462 338 T N 0.935 115.526 114.554 0.061 0.000 2.720 338 T HA -0.176 4.172 4.350 -0.004 0.000 0.268 338 T C 1.743 176.512 174.700 0.114 0.000 1.037 338 T CA 1.858 63.990 62.100 0.054 0.000 1.144 338 T CB -0.489 68.371 68.868 -0.013 0.000 0.864 338 T HN 0.618 nan 8.240 nan 0.000 0.444 339 H N 0.801 119.902 119.070 0.052 0.000 2.387 339 H HA -0.033 4.521 4.556 -0.004 0.000 0.299 339 H C 1.921 177.316 175.328 0.112 0.000 1.099 339 H CA 1.488 57.578 56.048 0.070 0.000 1.315 339 H CB -0.540 29.258 29.762 0.059 0.000 1.380 339 H HN 0.172 nan 8.280 nan 0.000 0.513 340 V N 0.450 120.363 119.914 -0.002 0.000 2.453 340 V HA -0.169 3.948 4.120 -0.004 0.000 0.247 340 V C 2.695 178.853 176.094 0.107 0.000 1.048 340 V CA 1.508 63.824 62.300 0.027 0.000 1.049 340 V CB -0.518 31.487 31.823 0.303 0.000 0.672 340 V HN 0.397 nan 8.190 nan 0.000 0.457 341 L N -0.689 120.653 121.223 0.199 0.000 2.083 341 L HA -0.177 4.160 4.340 -0.004 0.000 0.209 341 L C 2.398 179.379 176.870 0.185 0.000 1.083 341 L CA 1.427 56.391 54.840 0.207 0.000 0.752 341 L CB -0.514 41.634 42.059 0.149 0.000 0.899 341 L HN 0.298 nan 8.230 nan 0.000 0.433 342 L N -0.760 120.526 121.223 0.105 0.000 2.127 342 L HA -0.194 4.143 4.340 -0.004 0.000 0.211 342 L C 2.256 179.178 176.870 0.087 0.000 1.089 342 L CA 1.015 55.915 54.840 0.099 0.000 0.757 342 L CB -0.290 41.804 42.059 0.058 0.000 0.899 342 L HN 0.205 nan 8.230 nan 0.000 0.434 343 S N -1.807 113.896 115.700 0.006 0.000 2.603 343 S HA -0.032 4.436 4.470 -0.004 0.000 0.220 343 S C 0.889 175.504 174.600 0.024 0.000 0.967 343 S CA 0.070 58.262 58.200 -0.012 0.000 0.920 343 S CB -0.234 62.900 63.200 -0.110 0.000 0.773 343 S HN 0.333 nan 8.310 nan 0.000 0.529 344 T N 3.206 117.798 114.554 0.063 0.000 2.901 344 T HA 0.137 4.484 4.350 -0.004 0.000 0.301 344 T C -1.661 173.054 174.700 0.024 0.000 1.012 344 T CA -1.762 60.367 62.100 0.048 0.000 1.135 344 T CB 0.711 69.631 68.868 0.086 0.000 0.936 344 T HN -0.038 nan 8.240 nan 0.000 0.539 345 P HA -0.152 nan 4.420 nan 0.000 0.218 345 P C 1.175 178.461 177.300 -0.024 0.000 1.154 345 P CA 1.446 64.538 63.100 -0.014 0.000 0.872 345 P CB -0.024 31.660 31.700 -0.027 0.000 0.790 346 A N -1.313 121.483 122.820 -0.040 0.000 2.121 346 A HA -0.076 4.241 4.320 -0.004 0.000 0.218 346 A C 1.698 179.245 177.584 -0.060 0.000 1.154 346 A CA 1.084 53.082 52.037 -0.064 0.000 0.679 346 A CB -1.187 17.752 19.000 -0.103 0.000 0.795 346 A HN 0.197 nan 8.150 nan 0.000 0.458 347 L N -0.168 121.045 121.223 -0.016 0.000 3.017 347 L HA 0.228 4.566 4.340 -0.004 0.000 0.255 347 L C 0.107 176.994 176.870 0.028 0.000 1.247 347 L CA -0.315 54.533 54.840 0.013 0.000 1.038 347 L CB 0.078 42.229 42.059 0.153 0.000 1.380 347 L HN 0.277 nan 8.230 nan 0.000 0.548 348 E N 1.359 121.560 120.200 0.000 0.000 2.324 348 E HA 0.236 4.584 4.350 -0.004 0.000 0.271 348 E C 1.022 177.616 176.600 -0.010 0.000 1.028 348 E CA 0.539 56.943 56.400 0.008 0.000 0.890 348 E CB 0.760 30.458 29.700 -0.002 0.000 1.004 348 E HN 0.356 nan 8.360 nan 0.000 0.431 349 A N 2.743 125.570 122.820 0.012 0.000 2.861 349 A HA -0.231 4.086 4.320 -0.004 0.000 0.261 349 A C 1.162 178.720 177.584 -0.044 0.000 1.351 349 A CA 1.031 53.068 52.037 -0.001 0.000 0.904 349 A CB -2.012 16.981 19.000 -0.011 0.000 1.076 349 A HN 0.465 nan 8.150 nan 0.000 0.729 350 V N -1.734 118.123 119.914 -0.095 0.000 2.302 350 V HA 0.077 4.195 4.120 -0.004 0.000 0.243 350 V C 1.302 177.215 176.094 -0.302 0.000 1.036 350 V CA 1.841 63.976 62.300 -0.275 0.000 1.020 350 V CB -0.383 31.141 31.823 -0.498 0.000 0.657 350 V HN 0.526 nan 8.190 nan 0.000 0.453 351 F N 0.953 120.917 119.950 0.023 0.000 2.379 351 F HA 0.428 4.952 4.527 -0.004 0.000 0.332 351 F C 1.076 176.900 175.800 0.040 0.000 1.096 351 F CA -0.781 57.240 58.000 0.035 0.000 1.105 351 F CB 0.673 39.700 39.000 0.044 0.000 1.189 351 F HN 0.026 nan 8.300 nan 0.000 0.515 352 T N -1.860 112.849 114.554 0.258 0.000 2.828 352 T HA 0.101 4.449 4.350 -0.004 0.000 0.290 352 T C 0.843 175.653 174.700 0.183 0.000 1.019 352 T CA -0.760 61.443 62.100 0.172 0.000 1.031 352 T CB 0.803 69.762 68.868 0.151 0.000 1.001 352 T HN 0.515 nan 8.240 nan 0.000 0.531 353 D N 0.022 120.517 120.400 0.159 0.000 2.149 353 D HA -0.086 4.552 4.640 -0.004 0.000 0.198 353 D C 1.932 178.443 176.300 0.351 0.000 0.990 353 D CA 0.769 54.897 54.000 0.214 0.000 0.839 353 D CB -0.187 40.673 40.800 0.100 0.000 0.948 353 D HN 0.380 nan 8.370 nan 0.000 0.460 354 L N 1.433 122.867 121.223 0.353 0.000 2.017 354 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 354 L C 2.073 178.983 176.870 0.067 0.000 1.073 354 L CA 1.735 56.689 54.840 0.191 0.000 0.745 354 L CB -0.412 41.738 42.059 0.152 0.000 0.894 354 L HN -0.043 nan 8.230 nan 0.000 0.432 355 E N -0.634 119.635 120.200 0.114 0.000 2.051 355 E HA -0.239 4.108 4.350 -0.004 0.000 0.192 355 E C 2.252 178.845 176.600 -0.012 0.000 0.991 355 E CA 1.702 58.144 56.400 0.071 0.000 0.799 355 E CB -0.219 29.587 29.700 0.177 0.000 0.748 355 E HN 0.513 nan 8.360 nan 0.000 0.449 356 I N 0.650 121.238 120.570 0.031 0.000 2.163 356 I HA -0.274 3.893 4.170 -0.004 0.000 0.243 356 I C 2.405 178.517 176.117 -0.008 0.000 1.085 356 I CA 0.627 61.928 61.300 0.002 0.000 1.347 356 I CB -0.178 37.859 38.000 0.063 0.000 1.044 356 I HN 0.154 nan 8.210 nan 0.000 0.408 357 L N 0.995 122.209 121.223 -0.015 0.000 2.079 357 L HA -0.188 4.149 4.340 -0.004 0.000 0.210 357 L C 2.486 179.362 176.870 0.011 0.000 1.081 357 L CA 2.131 56.920 54.840 -0.084 0.000 0.752 357 L CB -0.786 41.088 42.059 -0.309 0.000 0.896 357 L HN 0.215 nan 8.230 nan 0.000 0.433 358 A N -0.685 122.131 122.820 -0.007 0.000 1.873 358 A HA -0.043 4.274 4.320 -0.004 0.000 0.215 358 A C 2.462 180.100 177.584 0.090 0.000 1.186 358 A CA 1.707 53.778 52.037 0.057 0.000 0.616 358 A CB -1.195 17.822 19.000 0.028 0.000 0.823 358 A HN 0.537 nan 8.150 nan 0.000 0.442 359 A N 0.007 122.832 122.820 0.008 0.000 1.883 359 A HA -0.123 4.194 4.320 -0.004 0.000 0.217 359 A C 2.158 179.763 177.584 0.035 0.000 1.186 359 A CA 1.685 53.709 52.037 -0.022 0.000 0.624 359 A CB -0.658 18.273 19.000 -0.115 0.000 0.822 359 A HN 0.504 nan 8.150 nan 0.000 0.444 360 I N -2.163 118.457 120.570 0.084 0.000 2.163 360 I HA -0.196 3.972 4.170 -0.004 0.000 0.240 360 I C 2.369 178.621 176.117 0.226 0.000 1.081 360 I CA 1.565 62.953 61.300 0.148 0.000 1.353 360 I CB -0.405 37.702 38.000 0.178 0.000 1.054 360 I HN 0.421 nan 8.210 nan 0.000 0.407 361 F N 1.991 122.032 119.950 0.151 0.000 2.095 361 F HA -0.271 4.253 4.527 -0.006 0.000 0.298 361 F C 2.469 178.330 175.800 0.103 0.000 1.104 361 F CA 1.482 59.591 58.000 0.181 0.000 1.232 361 F CB -0.465 38.655 39.000 0.201 0.000 0.987 361 F HN 0.014 nan 8.300 nan 0.000 0.475 362 A N -0.473 122.380 122.820 0.055 0.000 1.902 362 A HA -0.181 4.136 4.320 -0.004 0.000 0.217 362 A C 2.359 179.909 177.584 -0.056 0.000 1.181 362 A CA 2.076 54.082 52.037 -0.051 0.000 0.623 362 A CB -1.320 17.707 19.000 0.046 0.000 0.818 362 A HN 0.441 nan 8.150 nan 0.000 0.443 363 S N 0.111 115.787 115.700 -0.040 0.000 2.383 363 S HA -0.111 4.356 4.470 -0.004 0.000 0.229 363 S C 2.241 176.858 174.600 0.028 0.000 1.030 363 S CA 1.294 59.447 58.200 -0.077 0.000 1.002 363 S CB -0.498 62.643 63.200 -0.098 0.000 0.829 363 S HN 0.819 nan 8.310 nan 0.000 0.467 364 A N 1.964 124.769 122.820 -0.025 0.000 1.873 364 A HA 0.001 4.318 4.320 -0.004 0.000 0.215 364 A C 2.098 179.686 177.584 0.006 0.000 1.186 364 A CA 1.437 53.456 52.037 -0.031 0.000 0.616 364 A CB -0.698 18.277 19.000 -0.042 0.000 0.823 364 A HN 0.677 nan 8.150 nan 0.000 0.442 365 I N -2.523 117.948 120.570 -0.165 0.000 3.684 365 I HA 0.003 4.170 4.170 -0.004 0.000 0.304 365 I C 1.961 178.029 176.117 -0.081 0.000 1.278 365 I CA 0.909 62.109 61.300 -0.167 0.000 1.272 365 I CB -0.622 37.125 38.000 -0.422 0.000 1.029 365 I HN 0.529 nan 8.210 nan 0.000 0.458 366 H N 0.760 119.782 119.070 -0.081 0.000 2.456 366 H HA -0.092 4.462 4.556 -0.004 0.000 0.296 366 H C 0.266 175.426 175.328 -0.280 0.000 1.079 366 H CA 1.438 57.438 56.048 -0.081 0.000 1.322 366 H CB -0.126 29.617 29.762 -0.032 0.000 1.388 366 H HN 0.400 nan 8.280 nan 0.000 0.538 367 D N 1.025 120.861 120.400 -0.940 0.000 2.513 367 D HA 0.105 4.742 4.640 -0.004 0.000 0.222 367 D C 0.081 175.881 176.300 -0.835 0.000 1.210 367 D CA -0.270 53.026 54.000 -1.173 0.000 0.825 367 D CB 0.943 41.415 40.800 -0.547 0.000 1.037 367 D HN 0.116 nan 8.370 nan 0.000 0.506 368 V N 1.544 120.980 119.914 -0.796 0.000 2.720 368 V HA -0.073 4.044 4.120 -0.004 0.000 0.307 368 V C 0.557 176.452 176.094 -0.333 0.000 1.071 368 V CA 0.883 62.542 62.300 -1.067 0.000 1.199 368 V CB 0.539 31.957 31.823 -0.675 0.000 0.900 368 V HN 0.356 nan 8.190 nan 0.000 0.494 369 D N 2.934 123.154 120.400 -0.299 0.000 2.907 369 D HA -0.207 4.431 4.640 -0.004 0.000 0.226 369 D C 0.083 176.350 176.300 -0.055 0.000 1.141 369 D CA 1.225 55.225 54.000 0.000 0.000 0.779 369 D CB -1.419 39.478 40.800 0.163 0.000 1.095 369 D HN 0.874 nan 8.370 nan 0.000 0.430 370 H N -0.096 118.848 119.070 -0.209 0.000 2.848 370 H HA 0.174 4.728 4.556 -0.003 0.000 0.317 370 H C -1.578 173.516 175.328 -0.390 0.000 1.046 370 H CA -0.683 55.304 56.048 -0.103 0.000 1.470 370 H CB 1.323 31.068 29.762 -0.028 0.000 1.483 370 H HN 0.116 nan 8.280 nan 0.000 0.548 371 P HA 0.097 nan 4.420 nan 0.000 0.249 371 P C 0.719 178.091 177.300 0.120 0.000 1.229 371 P CA 1.007 64.082 63.100 -0.043 0.000 0.788 371 P CB 0.518 32.210 31.700 -0.014 0.000 1.072 372 G N -0.141 108.864 108.800 0.342 0.000 2.159 372 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.256 372 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.256 372 G C 0.113 175.114 174.900 0.169 0.000 0.977 372 G CA 0.204 45.495 45.100 0.318 0.000 0.652 372 G HN 0.565 nan 8.290 nan 0.000 0.531 373 V N -1.693 118.250 119.914 0.048 0.000 3.019 373 V HA 0.967 5.084 4.120 -0.004 0.000 0.317 373 V C 0.638 176.719 176.094 -0.021 0.000 1.094 373 V CA 0.021 62.243 62.300 -0.130 0.000 1.000 373 V CB 1.613 33.149 31.823 -0.478 0.000 1.060 373 V HN 1.409 nan 8.190 nan 0.000 0.443 374 S N 1.320 117.015 115.700 -0.007 0.000 2.645 374 S HA 0.321 4.789 4.470 -0.004 0.000 0.266 374 S C 0.742 175.360 174.600 0.030 0.000 1.258 374 S CA -0.155 58.056 58.200 0.018 0.000 0.990 374 S CB 0.752 63.946 63.200 -0.010 0.000 0.967 374 S HN 0.813 nan 8.310 nan 0.000 0.556 375 N N 0.928 119.617 118.700 -0.018 0.000 2.043 375 N HA -0.150 4.587 4.740 -0.004 0.000 0.193 375 N C 1.764 177.276 175.510 0.004 0.000 1.037 375 N CA 1.769 54.804 53.050 -0.025 0.000 0.851 375 N CB -0.937 37.522 38.487 -0.047 0.000 1.027 375 N HN 0.797 nan 8.380 nan 0.000 0.422 376 Q N 0.063 119.862 119.800 -0.003 0.000 2.135 376 Q HA -0.074 4.264 4.340 -0.004 0.000 0.204 376 Q C 1.890 177.905 176.000 0.025 0.000 0.981 376 Q CA 1.200 56.999 55.803 -0.007 0.000 0.856 376 Q CB -0.586 28.135 28.738 -0.029 0.000 0.902 376 Q HN 0.405 nan 8.270 nan 0.000 0.425 377 F N -0.066 119.847 119.950 -0.062 0.000 2.069 377 F HA -0.210 4.314 4.527 -0.005 0.000 0.298 377 F C 1.599 177.373 175.800 -0.042 0.000 1.113 377 F CA 1.620 59.593 58.000 -0.045 0.000 1.214 377 F CB -0.278 38.701 39.000 -0.035 0.000 0.978 377 F HN 0.114 nan 8.300 nan 0.000 0.474 378 L N -0.109 121.222 121.223 0.180 0.000 2.079 378 L HA -0.263 4.075 4.340 -0.004 0.000 0.210 378 L C 2.449 179.285 176.870 -0.056 0.000 1.081 378 L CA 1.438 56.315 54.840 0.063 0.000 0.752 378 L CB -0.693 41.393 42.059 0.046 0.000 0.896 378 L HN 0.241 nan 8.230 nan 0.000 0.433 379 I N -0.315 120.222 120.570 -0.055 0.000 2.163 379 I HA -0.256 3.911 4.170 -0.004 0.000 0.240 379 I C 2.204 178.259 176.117 -0.103 0.000 1.081 379 I CA 1.082 62.343 61.300 -0.065 0.000 1.353 379 I CB -0.391 37.582 38.000 -0.046 0.000 1.054 379 I HN 0.321 nan 8.210 nan 0.000 0.407 380 N N 0.525 119.139 118.700 -0.144 0.000 2.166 380 N HA -0.143 4.594 4.740 -0.004 0.000 0.186 380 N C 1.816 177.193 175.510 -0.221 0.000 1.019 380 N CA 2.054 55.001 53.050 -0.172 0.000 0.856 380 N CB -0.693 37.679 38.487 -0.192 0.000 0.993 380 N HN 0.453 nan 8.380 nan 0.000 0.426 381 T N -2.436 111.921 114.554 -0.328 0.000 3.148 381 T HA 0.054 4.401 4.350 -0.004 0.000 0.253 381 T C 0.573 175.175 174.700 -0.164 0.000 1.134 381 T CA 0.221 62.134 62.100 -0.311 0.000 1.051 381 T CB -0.255 68.315 68.868 -0.497 0.000 0.959 381 T HN 0.163 nan 8.240 nan 0.000 0.525 382 N N 1.149 119.773 118.700 -0.127 0.000 2.780 382 N HA -0.178 4.560 4.740 -0.004 0.000 0.248 382 N C -0.144 175.329 175.510 -0.062 0.000 1.102 382 N CA 0.663 53.664 53.050 -0.081 0.000 0.697 382 N CB -1.637 36.809 38.487 -0.070 0.000 1.028 382 N HN 0.826 nan 8.380 nan 0.000 0.554 383 S N -1.295 114.370 115.700 -0.058 0.000 2.593 383 S HA 0.129 4.597 4.470 -0.004 0.000 0.269 383 S C 1.278 175.850 174.600 -0.047 0.000 1.334 383 S CA 0.007 58.184 58.200 -0.039 0.000 1.015 383 S CB 1.669 64.858 63.200 -0.018 0.000 0.912 383 S HN 0.375 nan 8.310 nan 0.000 0.541 384 E N 0.843 121.013 120.200 -0.050 0.000 2.097 384 E HA -0.174 4.174 4.350 -0.004 0.000 0.196 384 E C 1.699 178.244 176.600 -0.090 0.000 1.000 384 E CA 1.337 57.697 56.400 -0.066 0.000 0.804 384 E CB -0.299 29.366 29.700 -0.059 0.000 0.740 384 E HN 0.774 nan 8.360 nan 0.000 0.454 385 L N 0.226 121.391 121.223 -0.096 0.000 2.042 385 L HA -0.218 4.119 4.340 -0.004 0.000 0.210 385 L C 2.672 179.539 176.870 -0.006 0.000 1.076 385 L CA 1.173 55.961 54.840 -0.086 0.000 0.749 385 L CB -0.525 41.441 42.059 -0.156 0.000 0.893 385 L HN 0.239 nan 8.230 nan 0.000 0.432 386 A N 0.145 122.953 122.820 -0.020 0.000 1.877 386 A HA -0.157 4.160 4.320 -0.004 0.000 0.216 386 A C 2.226 179.803 177.584 -0.012 0.000 1.186 386 A CA 1.416 53.452 52.037 -0.001 0.000 0.620 386 A CB -0.653 18.333 19.000 -0.024 0.000 0.822 386 A HN 0.361 nan 8.150 nan 0.000 0.443 387 L N -1.647 119.548 121.223 -0.047 0.000 2.027 387 L HA -0.188 4.150 4.340 -0.004 0.000 0.206 387 L C 2.742 179.555 176.870 -0.095 0.000 1.074 387 L CA 1.711 56.516 54.840 -0.058 0.000 0.745 387 L CB -0.625 41.398 42.059 -0.061 0.000 0.898 387 L HN 0.511 nan 8.230 nan 0.000 0.433 388 M N 0.058 119.558 119.600 -0.166 0.000 2.108 388 M HA -0.270 4.207 4.480 -0.004 0.000 0.257 388 M C 1.308 177.347 176.300 -0.435 0.000 1.071 388 M CA 2.049 57.140 55.300 -0.348 0.000 1.093 388 M CB -0.451 31.848 32.600 -0.502 0.000 1.345 388 M HN 0.147 nan 8.290 nan 0.000 0.403 389 Y N 0.419 120.705 120.300 -0.024 0.000 2.636 389 Y HA 0.361 4.911 4.550 0.001 0.000 0.260 389 Y C 0.329 176.217 175.900 -0.019 0.000 1.177 389 Y CA -0.753 57.337 58.100 -0.017 0.000 1.209 389 Y CB -0.586 37.862 38.460 -0.019 0.000 1.166 389 Y HN 0.342 nan 8.280 nan 0.000 0.531 390 N N 1.291 120.032 118.700 0.068 0.000 2.727 390 N HA -0.239 4.499 4.740 -0.004 0.000 0.249 390 N C -0.727 174.807 175.510 0.040 0.000 1.048 390 N CA 1.425 54.498 53.050 0.038 0.000 0.714 390 N CB -1.087 37.421 38.487 0.035 0.000 0.959 390 N HN 0.474 nan 8.380 nan 0.000 0.544 391 D N -2.122 118.303 120.400 0.041 0.000 2.983 391 D HA -0.160 4.477 4.640 -0.004 0.000 0.225 391 D C -0.754 175.557 176.300 0.019 0.000 1.174 391 D CA 1.481 55.493 54.000 0.021 0.000 0.831 391 D CB -1.448 39.352 40.800 0.000 0.000 1.104 391 D HN 0.480 nan 8.370 nan 0.000 0.421 392 S N -0.359 115.364 115.700 0.039 0.000 2.530 392 S HA 0.425 4.892 4.470 -0.004 0.000 0.322 392 S C 0.332 174.924 174.600 -0.013 0.000 1.085 392 S CA -0.546 57.664 58.200 0.017 0.000 1.096 392 S CB 1.960 65.177 63.200 0.028 0.000 0.988 392 S HN 0.165 nan 8.310 nan 0.000 0.466 393 S N 1.350 117.031 115.700 -0.032 0.000 3.378 393 S HA -0.136 4.331 4.470 -0.004 0.000 0.365 393 S C 1.341 175.870 174.600 -0.119 0.000 0.951 393 S CA 0.358 58.522 58.200 -0.060 0.000 1.274 393 S CB -1.640 61.527 63.200 -0.055 0.000 0.915 393 S HN 0.631 nan 8.310 nan 0.000 0.513 394 V N 0.816 120.678 119.914 -0.086 0.000 2.233 394 V HA -0.238 3.880 4.120 -0.004 0.000 0.247 394 V C 2.283 178.256 176.094 -0.202 0.000 1.050 394 V CA 2.423 64.674 62.300 -0.081 0.000 1.010 394 V CB -0.458 31.359 31.823 -0.011 0.000 0.637 394 V HN 0.702 nan 8.190 nan 0.000 0.444 395 L N -0.557 120.532 121.223 -0.224 0.000 2.083 395 L HA -0.193 4.145 4.340 -0.004 0.000 0.209 395 L C 2.616 179.128 176.870 -0.597 0.000 1.083 395 L CA 1.506 56.093 54.840 -0.422 0.000 0.752 395 L CB -0.491 41.344 42.059 -0.373 0.000 0.899 395 L HN 0.359 nan 8.230 nan 0.000 0.433 396 E N -0.163 119.891 120.200 -0.244 0.000 2.072 396 E HA -0.163 4.185 4.350 -0.004 0.000 0.191 396 E C 1.975 178.479 176.600 -0.160 0.000 0.985 396 E CA 0.792 57.160 56.400 -0.053 0.000 0.801 396 E CB -0.171 29.553 29.700 0.040 0.000 0.750 396 E HN 0.343 nan 8.360 nan 0.000 0.452 397 N N 0.037 118.533 118.700 -0.342 0.000 2.104 397 N HA -0.194 4.543 4.740 -0.004 0.000 0.190 397 N C 1.800 176.993 175.510 -0.528 0.000 1.024 397 N CA 1.318 54.037 53.050 -0.552 0.000 0.853 397 N CB -0.271 37.562 38.487 -1.089 0.000 1.008 397 N HN 0.288 nan 8.380 nan 0.000 0.424 398 H N 0.711 119.417 119.070 -0.606 0.000 2.357 398 H HA -0.038 4.514 4.556 -0.007 0.000 0.301 398 H C 1.856 177.094 175.328 -0.150 0.000 1.082 398 H CA 1.684 57.591 56.048 -0.234 0.000 1.342 398 H CB -0.090 29.564 29.762 -0.181 0.000 1.389 398 H HN 0.280 nan 8.280 nan 0.000 0.511 399 H N 0.144 119.121 119.070 -0.154 0.000 2.319 399 H HA -0.132 4.423 4.556 -0.003 0.000 0.299 399 H C 2.636 177.875 175.328 -0.148 0.000 1.092 399 H CA 1.558 57.486 56.048 -0.199 0.000 1.302 399 H CB -0.645 29.048 29.762 -0.115 0.000 1.373 399 H HN 0.351 nan 8.280 nan 0.000 0.497 400 L N 0.189 121.449 121.223 0.062 0.000 2.012 400 L HA -0.186 4.151 4.340 -0.004 0.000 0.210 400 L C 2.911 179.909 176.870 0.213 0.000 1.073 400 L CA 1.156 56.077 54.840 0.136 0.000 0.748 400 L CB -0.558 41.618 42.059 0.196 0.000 0.891 400 L HN 0.241 nan 8.230 nan 0.000 0.431 401 A N -0.609 122.293 122.820 0.137 0.000 1.883 401 A HA -0.176 4.141 4.320 -0.004 0.000 0.217 401 A C 2.305 179.957 177.584 0.113 0.000 1.186 401 A CA 2.042 54.186 52.037 0.178 0.000 0.624 401 A CB -0.889 18.238 19.000 0.212 0.000 0.822 401 A HN 0.220 nan 8.150 nan 0.000 0.444 402 V N -0.201 119.681 119.914 -0.053 0.000 2.358 402 V HA -0.136 3.981 4.120 -0.004 0.000 0.246 402 V C 2.825 178.889 176.094 -0.051 0.000 1.047 402 V CA 1.822 64.058 62.300 -0.108 0.000 1.035 402 V CB -1.421 30.237 31.823 -0.274 0.000 0.658 402 V HN 0.622 nan 8.190 nan 0.000 0.452 403 G N -0.629 108.139 108.800 -0.053 0.000 2.446 403 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.217 403 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.217 403 G C 1.469 176.429 174.900 0.099 0.000 1.168 403 G CA 0.990 46.059 45.100 -0.052 0.000 0.771 403 G HN 0.453 nan 8.290 nan 0.000 0.551 404 F N 0.912 120.987 119.950 0.209 0.000 2.234 404 F HA 0.140 4.667 4.527 -0.001 0.000 0.296 404 F C 2.504 178.405 175.800 0.168 0.000 1.089 404 F CA 1.323 59.465 58.000 0.237 0.000 1.343 404 F CB -0.151 38.956 39.000 0.178 0.000 1.040 404 F HN 0.049 nan 8.300 nan 0.000 0.498 405 K N 1.101 121.674 120.400 0.288 0.000 2.103 405 K HA -0.127 4.191 4.320 -0.004 0.000 0.207 405 K C 1.725 178.408 176.600 0.137 0.000 1.048 405 K CA 1.492 57.882 56.287 0.172 0.000 0.930 405 K CB -0.747 31.816 32.500 0.106 0.000 0.716 405 K HN 0.294 nan 8.250 nan 0.000 0.444 406 L N 0.553 121.853 121.223 0.127 0.000 2.456 406 L HA -0.058 4.280 4.340 -0.004 0.000 0.224 406 L C 1.880 178.912 176.870 0.271 0.000 1.148 406 L CA 0.376 55.284 54.840 0.113 0.000 0.825 406 L CB -0.333 41.715 42.059 -0.019 0.000 0.937 406 L HN 0.161 nan 8.230 nan 0.000 0.450 407 L N -0.680 120.713 121.223 0.284 0.000 2.265 407 L HA -0.220 4.117 4.340 -0.004 0.000 0.215 407 L C 2.157 179.087 176.870 0.101 0.000 1.117 407 L CA 1.116 56.036 54.840 0.134 0.000 0.782 407 L CB -0.357 41.759 42.059 0.095 0.000 0.914 407 L HN 0.393 nan 8.230 nan 0.000 0.441 408 Q N -0.678 119.189 119.800 0.112 0.000 2.392 408 Q HA 0.063 4.400 4.340 -0.004 0.000 0.203 408 Q C 0.250 176.292 176.000 0.069 0.000 0.917 408 Q CA -0.040 55.810 55.803 0.080 0.000 0.939 408 Q CB 0.377 29.162 28.738 0.077 0.000 1.063 408 Q HN 0.502 nan 8.270 nan 0.000 0.516 409 E N 1.390 121.637 120.200 0.078 0.000 2.392 409 E HA -0.006 4.342 4.350 -0.004 0.000 0.256 409 E C -0.252 176.384 176.600 0.059 0.000 1.145 409 E CA -0.281 56.159 56.400 0.066 0.000 0.929 409 E CB 0.501 30.241 29.700 0.066 0.000 0.998 409 E HN -0.019 nan 8.360 nan 0.000 0.442 410 E N 1.718 121.947 120.200 0.048 0.000 2.585 410 E HA -0.169 4.178 4.350 -0.004 0.000 0.252 410 E C -0.270 176.354 176.600 0.040 0.000 0.981 410 E CA 0.414 56.838 56.400 0.039 0.000 0.943 410 E CB -0.270 29.449 29.700 0.032 0.000 0.923 410 E HN 0.531 nan 8.360 nan 0.000 0.486 411 N N 2.692 121.412 118.700 0.033 0.000 2.735 411 N HA -0.229 4.508 4.740 -0.004 0.000 0.248 411 N C -0.611 174.921 175.510 0.036 0.000 1.083 411 N CA 1.105 54.171 53.050 0.027 0.000 0.703 411 N CB -1.443 37.058 38.487 0.023 0.000 1.005 411 N HN 0.496 nan 8.380 nan 0.000 0.550 412 C N -1.259 118.070 119.300 0.048 0.000 3.230 412 C HA 0.246 4.704 4.460 -0.004 0.000 0.300 412 C C 0.724 175.689 174.990 -0.042 0.000 1.292 412 C CA -0.441 58.631 59.018 0.091 0.000 1.707 412 C CB -0.490 27.369 27.740 0.199 0.000 2.181 412 C HN 0.551 nan 8.230 nan 0.000 0.655 413 D N 2.361 122.721 120.400 -0.067 0.000 2.429 413 D HA 0.050 4.687 4.640 -0.004 0.000 0.253 413 D C 1.275 177.421 176.300 -0.257 0.000 1.294 413 D CA -0.044 53.866 54.000 -0.150 0.000 1.063 413 D CB -0.118 40.656 40.800 -0.043 0.000 1.096 413 D HN 0.629 nan 8.370 nan 0.000 0.516 414 I N -0.722 119.512 120.570 -0.560 0.000 3.176 414 I HA 0.015 4.182 4.170 -0.004 0.000 0.275 414 I C 0.201 175.962 176.117 -0.593 0.000 1.298 414 I CA 0.471 61.408 61.300 -0.605 0.000 1.445 414 I CB -0.241 37.289 38.000 -0.782 0.000 1.075 414 I HN -0.004 nan 8.210 nan 0.000 0.482 415 F N 1.950 121.804 119.950 -0.160 0.000 2.708 415 F HA 0.229 4.753 4.527 -0.006 0.000 0.300 415 F C 2.179 177.945 175.800 -0.057 0.000 1.118 415 F CA -0.733 57.190 58.000 -0.129 0.000 1.307 415 F CB -0.604 38.283 39.000 -0.188 0.000 0.986 415 F HN 0.205 nan 8.300 nan 0.000 0.522 416 Q N -0.288 119.549 119.800 0.062 0.000 2.291 416 Q HA -0.160 4.178 4.340 -0.004 0.000 0.206 416 Q C 0.732 176.773 176.000 0.068 0.000 0.976 416 Q CA 1.609 57.445 55.803 0.055 0.000 0.875 416 Q CB -0.239 28.511 28.738 0.021 0.000 0.927 416 Q HN 0.219 nan 8.270 nan 0.000 0.450 417 N N -0.174 118.579 118.700 0.089 0.000 2.254 417 N HA 0.153 4.891 4.740 -0.004 0.000 0.190 417 N C -0.400 175.174 175.510 0.106 0.000 1.107 417 N CA -0.031 53.072 53.050 0.089 0.000 0.869 417 N CB 0.349 38.890 38.487 0.090 0.000 0.983 417 N HN 0.112 nan 8.380 nan 0.000 0.487 418 L N 1.283 122.583 121.223 0.129 0.000 2.467 418 L HA 0.068 4.406 4.340 -0.004 0.000 0.270 418 L C 1.499 178.410 176.870 0.067 0.000 1.205 418 L CA 0.185 55.095 54.840 0.117 0.000 0.828 418 L CB 0.152 42.260 42.059 0.083 0.000 1.101 418 L HN 0.124 nan 8.230 nan 0.000 0.479 419 T N -1.190 113.397 114.554 0.056 0.000 2.813 419 T HA 0.136 4.483 4.350 -0.004 0.000 0.297 419 T C 1.110 175.816 174.700 0.010 0.000 1.036 419 T CA -0.481 61.637 62.100 0.030 0.000 1.044 419 T CB 0.713 69.597 68.868 0.027 0.000 0.993 419 T HN 0.512 nan 8.240 nan 0.000 0.535 420 K N 0.925 121.326 120.400 0.001 0.000 2.103 420 K HA -0.061 4.256 4.320 -0.004 0.000 0.207 420 K C 2.214 178.799 176.600 -0.025 0.000 1.048 420 K CA 1.669 57.947 56.287 -0.014 0.000 0.930 420 K CB -0.485 32.007 32.500 -0.013 0.000 0.716 420 K HN 0.706 nan 8.250 nan 0.000 0.444 421 K N 0.074 120.465 120.400 -0.015 0.000 2.044 421 K HA -0.198 4.120 4.320 -0.004 0.000 0.210 421 K C 2.339 178.925 176.600 -0.024 0.000 1.049 421 K CA 2.069 58.345 56.287 -0.019 0.000 0.927 421 K CB -0.101 32.396 32.500 -0.006 0.000 0.713 421 K HN 0.298 nan 8.250 nan 0.000 0.443 422 Q N -0.129 119.663 119.800 -0.013 0.000 2.079 422 Q HA -0.112 4.225 4.340 -0.004 0.000 0.200 422 Q C 2.159 178.101 176.000 -0.097 0.000 0.974 422 Q CA 1.243 57.032 55.803 -0.024 0.000 0.840 422 Q CB -0.011 28.740 28.738 0.022 0.000 0.898 422 Q HN 0.228 nan 8.270 nan 0.000 0.430 423 R N 0.468 120.907 120.500 -0.102 0.000 2.081 423 R HA -0.136 4.202 4.340 -0.004 0.000 0.235 423 R C 2.291 178.506 176.300 -0.141 0.000 1.131 423 R CA 1.316 57.322 56.100 -0.157 0.000 0.960 423 R CB -0.106 30.135 30.300 -0.098 0.000 0.856 423 R HN 0.364 nan 8.270 nan 0.000 0.436 424 Q N -0.302 119.439 119.800 -0.099 0.000 2.119 424 Q HA -0.123 4.214 4.340 -0.004 0.000 0.201 424 Q C 2.215 178.163 176.000 -0.086 0.000 0.972 424 Q CA 1.526 57.273 55.803 -0.093 0.000 0.847 424 Q CB -0.078 28.615 28.738 -0.075 0.000 0.903 424 Q HN 0.191 nan 8.270 nan 0.000 0.433 425 S N 0.634 116.289 115.700 -0.075 0.000 2.368 425 S HA -0.129 4.339 4.470 -0.004 0.000 0.224 425 S C 1.872 176.451 174.600 -0.034 0.000 1.029 425 S CA 0.710 58.879 58.200 -0.051 0.000 0.988 425 S CB -0.151 63.032 63.200 -0.028 0.000 0.838 425 S HN 0.290 nan 8.310 nan 0.000 0.462 426 L N 2.286 123.451 121.223 -0.097 0.000 1.989 426 L HA 0.004 4.341 4.340 -0.004 0.000 0.211 426 L C 2.461 179.315 176.870 -0.026 0.000 1.071 426 L CA 2.252 57.010 54.840 -0.136 0.000 0.749 426 L CB -0.954 40.877 42.059 -0.380 0.000 0.890 426 L HN 0.325 nan 8.230 nan 0.000 0.431 427 R N -0.304 120.173 120.500 -0.039 0.000 2.080 427 R HA -0.266 4.072 4.340 -0.004 0.000 0.236 427 R C 2.496 178.839 176.300 0.073 0.000 1.137 427 R CA 2.250 58.370 56.100 0.033 0.000 0.943 427 R CB -0.343 29.840 30.300 -0.195 0.000 0.846 427 R HN 0.423 nan 8.270 nan 0.000 0.431 428 K N 0.027 120.439 120.400 0.020 0.000 2.032 428 K HA -0.150 4.168 4.320 -0.004 0.000 0.209 428 K C 2.164 178.849 176.600 0.140 0.000 1.048 428 K CA 1.994 58.313 56.287 0.053 0.000 0.927 428 K CB -0.074 32.427 32.500 0.002 0.000 0.712 428 K HN 0.208 nan 8.250 nan 0.000 0.441 429 M N 0.187 119.884 119.600 0.162 0.000 2.117 429 M HA -0.173 4.305 4.480 -0.004 0.000 0.262 429 M C 2.084 178.476 176.300 0.153 0.000 1.065 429 M CA 1.350 56.761 55.300 0.184 0.000 1.114 429 M CB -0.086 32.608 32.600 0.158 0.000 1.361 429 M HN 0.031 nan 8.290 nan 0.000 0.408 430 V N 0.433 120.462 119.914 0.191 0.000 2.427 430 V HA -0.241 3.876 4.120 -0.004 0.000 0.248 430 V C 2.152 178.386 176.094 0.232 0.000 1.051 430 V CA 1.552 63.996 62.300 0.241 0.000 1.048 430 V CB -0.532 31.528 31.823 0.394 0.000 0.666 430 V HN 0.425 nan 8.190 nan 0.000 0.456 431 I N 0.087 120.803 120.570 0.245 0.000 2.202 431 I HA -0.205 3.963 4.170 -0.004 0.000 0.242 431 I C 2.296 178.489 176.117 0.127 0.000 1.091 431 I CA 1.543 62.957 61.300 0.190 0.000 1.368 431 I CB -0.458 37.626 38.000 0.139 0.000 1.058 431 I HN 0.294 nan 8.210 nan 0.000 0.410 432 D N 0.940 121.412 120.400 0.120 0.000 2.149 432 D HA -0.149 4.489 4.640 -0.004 0.000 0.198 432 D C 2.218 178.558 176.300 0.065 0.000 0.990 432 D CA 1.368 55.424 54.000 0.093 0.000 0.839 432 D CB -0.153 40.716 40.800 0.116 0.000 0.948 432 D HN 0.347 nan 8.370 nan 0.000 0.460 433 I N 0.159 120.771 120.570 0.069 0.000 2.202 433 I HA -0.201 3.967 4.170 -0.004 0.000 0.242 433 I C 2.363 178.515 176.117 0.058 0.000 1.091 433 I CA 0.607 61.933 61.300 0.043 0.000 1.368 433 I CB -0.097 37.922 38.000 0.032 0.000 1.058 433 I HN -0.115 nan 8.210 nan 0.000 0.410 434 V N 0.955 120.922 119.914 0.088 0.000 2.453 434 V HA -0.221 3.897 4.120 -0.004 0.000 0.247 434 V C 2.357 178.514 176.094 0.105 0.000 1.048 434 V CA 1.389 63.756 62.300 0.112 0.000 1.049 434 V CB -0.417 31.482 31.823 0.127 0.000 0.672 434 V HN 0.361 nan 8.190 nan 0.000 0.457 435 L N 0.347 121.617 121.223 0.078 0.000 2.131 435 L HA -0.134 4.204 4.340 -0.004 0.000 0.210 435 L C 2.457 179.351 176.870 0.040 0.000 1.092 435 L CA 1.494 56.364 54.840 0.051 0.000 0.759 435 L CB -0.611 41.471 42.059 0.038 0.000 0.903 435 L HN 0.376 nan 8.230 nan 0.000 0.435 436 A N -0.589 122.249 122.820 0.031 0.000 2.235 436 A HA -0.074 4.244 4.320 -0.004 0.000 0.208 436 A C 2.050 179.631 177.584 -0.005 0.000 1.172 436 A CA 1.267 53.299 52.037 -0.007 0.000 0.786 436 A CB -0.707 18.276 19.000 -0.027 0.000 0.804 436 A HN 0.510 nan 8.150 nan 0.000 0.479 437 T N -2.994 111.606 114.554 0.077 0.000 3.081 437 T HA 0.033 4.381 4.350 -0.004 0.000 0.250 437 T C 0.490 175.291 174.700 0.168 0.000 1.100 437 T CA 0.189 62.389 62.100 0.168 0.000 1.038 437 T CB -0.336 68.671 68.868 0.233 0.000 0.962 437 T HN 0.296 nan 8.240 nan 0.000 0.516 438 D N 1.940 122.398 120.400 0.097 0.000 2.426 438 D HA -0.023 4.614 4.640 -0.004 0.000 0.261 438 D C 1.276 177.611 176.300 0.058 0.000 1.245 438 D CA -0.112 53.926 54.000 0.064 0.000 0.917 438 D CB 0.682 41.496 40.800 0.024 0.000 1.123 438 D HN 0.035 nan 8.370 nan 0.000 0.508 439 M N 2.671 122.303 119.600 0.053 0.000 2.144 439 M HA -0.191 4.287 4.480 -0.004 0.000 0.260 439 M C 2.076 178.391 176.300 0.025 0.000 1.067 439 M CA 1.058 56.381 55.300 0.039 0.000 1.095 439 M CB -1.565 30.903 32.600 -0.221 0.000 1.365 439 M HN 0.480 nan 8.290 nan 0.000 0.406 440 S N -0.357 115.323 115.700 -0.034 0.000 2.595 440 S HA -0.046 4.422 4.470 -0.004 0.000 0.235 440 S C 1.364 175.995 174.600 0.052 0.000 0.974 440 S CA 0.576 58.776 58.200 0.000 0.000 0.942 440 S CB -0.316 62.864 63.200 -0.034 0.000 0.766 440 S HN 0.387 nan 8.310 nan 0.000 0.536 441 K N 0.601 121.029 120.400 0.047 0.000 2.387 441 K HA 0.144 4.461 4.320 -0.004 0.000 0.198 441 K C 1.218 177.828 176.600 0.016 0.000 1.022 441 K CA 0.272 56.569 56.287 0.016 0.000 1.128 441 K CB -0.269 32.215 32.500 -0.027 0.000 0.853 441 K HN 0.638 nan 8.250 nan 0.000 0.523 442 H N 1.632 120.723 119.070 0.035 0.000 2.319 442 H HA -0.025 4.528 4.556 -0.005 0.000 0.299 442 H C 1.855 177.233 175.328 0.084 0.000 1.092 442 H CA 1.868 57.968 56.048 0.087 0.000 1.302 442 H CB 0.236 30.245 29.762 0.411 0.000 1.373 442 H HN -0.090 nan 8.280 nan 0.000 0.497 443 M N 0.390 120.001 119.600 0.019 0.000 2.175 443 M HA -0.139 4.338 4.480 -0.004 0.000 0.264 443 M C 1.763 178.016 176.300 -0.077 0.000 1.063 443 M CA 1.021 56.289 55.300 -0.053 0.000 1.119 443 M CB -0.755 31.896 32.600 0.086 0.000 1.377 443 M HN 0.422 nan 8.290 nan 0.000 0.415 444 N N 0.479 119.153 118.700 -0.042 0.000 2.244 444 N HA -0.104 4.634 4.740 -0.004 0.000 0.183 444 N C 1.753 177.218 175.510 -0.075 0.000 1.016 444 N CA 1.004 54.029 53.050 -0.043 0.000 0.866 444 N CB -0.222 38.252 38.487 -0.021 0.000 0.980 444 N HN 0.200 nan 8.380 nan 0.000 0.430 445 L N 0.700 121.849 121.223 -0.124 0.000 2.109 445 L HA -0.002 4.335 4.340 -0.004 0.000 0.207 445 L C 2.074 178.863 176.870 -0.134 0.000 1.086 445 L CA 0.849 55.604 54.840 -0.141 0.000 0.760 445 L CB -0.754 41.167 42.059 -0.229 0.000 0.910 445 L HN 0.085 nan 8.230 nan 0.000 0.437 446 L N -0.681 120.412 121.223 -0.218 0.000 2.093 446 L HA -0.055 4.283 4.340 -0.004 0.000 0.208 446 L C 2.479 179.296 176.870 -0.089 0.000 1.085 446 L CA 1.906 56.638 54.840 -0.180 0.000 0.755 446 L CB -0.964 40.916 42.059 -0.300 0.000 0.904 446 L HN 0.215 nan 8.230 nan 0.000 0.435 447 A N -0.669 122.106 122.820 -0.076 0.000 1.877 447 A HA -0.232 4.086 4.320 -0.004 0.000 0.216 447 A C 1.974 179.539 177.584 -0.030 0.000 1.186 447 A CA 1.964 53.977 52.037 -0.039 0.000 0.620 447 A CB -0.878 18.106 19.000 -0.027 0.000 0.822 447 A HN 0.493 nan 8.150 nan 0.000 0.443 448 D N -0.570 119.810 120.400 -0.033 0.000 2.117 448 D HA -0.121 4.517 4.640 -0.004 0.000 0.197 448 D C 1.793 178.083 176.300 -0.016 0.000 0.987 448 D CA 1.121 55.108 54.000 -0.022 0.000 0.829 448 D CB -0.380 40.407 40.800 -0.023 0.000 0.961 448 D HN 0.325 nan 8.370 nan 0.000 0.460 449 L N 0.941 122.156 121.223 -0.014 0.000 2.046 449 L HA -0.136 4.201 4.340 -0.004 0.000 0.208 449 L C 1.934 178.796 176.870 -0.012 0.000 1.077 449 L CA 1.726 56.569 54.840 0.004 0.000 0.747 449 L CB -0.200 41.879 42.059 0.032 0.000 0.896 449 L HN -0.119 nan 8.230 nan 0.000 0.432 450 K N -1.300 119.089 120.400 -0.018 0.000 2.032 450 K HA -0.182 4.135 4.320 -0.004 0.000 0.209 450 K C 1.893 178.478 176.600 -0.024 0.000 1.048 450 K CA 2.091 58.365 56.287 -0.021 0.000 0.927 450 K CB -0.490 31.999 32.500 -0.018 0.000 0.712 450 K HN 0.392 nan 8.250 nan 0.000 0.441 451 T N 1.362 115.903 114.554 -0.021 0.000 2.720 451 T HA -0.195 4.152 4.350 -0.004 0.000 0.268 451 T C 1.787 176.471 174.700 -0.027 0.000 1.037 451 T CA 1.535 63.623 62.100 -0.021 0.000 1.144 451 T CB -0.145 68.713 68.868 -0.017 0.000 0.864 451 T HN 0.168 nan 8.240 nan 0.000 0.444 452 M N 0.609 120.192 119.600 -0.028 0.000 2.213 452 M HA -0.044 4.434 4.480 -0.004 0.000 0.263 452 M C 2.030 178.299 176.300 -0.053 0.000 1.062 452 M CA 1.117 56.395 55.300 -0.037 0.000 1.105 452 M CB -0.224 32.356 32.600 -0.033 0.000 1.385 452 M HN 0.057 nan 8.290 nan 0.000 0.417 453 V N -0.200 119.682 119.914 -0.054 0.000 2.283 453 V HA -0.227 3.890 4.120 -0.004 0.000 0.243 453 V C 1.957 178.017 176.094 -0.057 0.000 1.039 453 V CA 1.977 64.237 62.300 -0.066 0.000 1.016 453 V CB -0.784 31.001 31.823 -0.063 0.000 0.650 453 V HN 0.458 nan 8.190 nan 0.000 0.449 454 E N 0.450 120.623 120.200 -0.044 0.000 2.219 454 E HA -0.197 4.150 4.350 -0.004 0.000 0.198 454 E C 1.715 178.292 176.600 -0.039 0.000 0.998 454 E CA 1.747 58.124 56.400 -0.039 0.000 0.818 454 E CB -0.163 29.520 29.700 -0.029 0.000 0.741 454 E HN 0.769 nan 8.360 nan 0.000 0.477 455 T N -1.123 113.407 114.554 -0.039 0.000 3.248 455 T HA 0.124 4.472 4.350 -0.004 0.000 0.271 455 T C 0.122 174.795 174.700 -0.045 0.000 1.005 455 T CA -0.719 61.359 62.100 -0.037 0.000 0.902 455 T CB -0.056 68.794 68.868 -0.030 0.000 1.102 455 T HN 0.005 nan 8.240 nan 0.000 0.548 456 K N 1.202 121.569 120.400 -0.055 0.000 2.270 456 K HA 0.425 4.743 4.320 -0.004 0.000 0.276 456 K C -0.667 175.897 176.600 -0.060 0.000 1.023 456 K CA -0.581 55.667 56.287 -0.065 0.000 0.955 456 K CB 0.854 33.306 32.500 -0.081 0.000 0.975 456 K HN 0.158 nan 8.250 nan 0.000 0.471 457 K N 2.295 122.658 120.400 -0.062 0.000 2.464 457 K HA 0.354 4.671 4.320 -0.004 0.000 0.253 457 K C -1.467 175.095 176.600 -0.063 0.000 0.933 457 K CA -0.978 55.275 56.287 -0.056 0.000 0.801 457 K CB 2.139 34.609 32.500 -0.048 0.000 1.271 457 K HN 0.599 nan 8.250 nan 0.000 0.430 458 V N -0.609 119.271 119.914 -0.057 0.000 2.823 458 V HA 0.650 4.768 4.120 -0.004 0.000 0.312 458 V C 0.135 176.198 176.094 -0.052 0.000 1.072 458 V CA -0.669 61.595 62.300 -0.059 0.000 0.937 458 V CB 1.216 33.006 31.823 -0.055 0.000 1.013 458 V HN 0.960 nan 8.190 nan 0.000 0.430 459 T N 0.931 115.452 114.554 -0.055 0.000 2.865 459 T HA 0.386 4.734 4.350 -0.004 0.000 0.302 459 T C 0.531 175.207 174.700 -0.040 0.000 1.078 459 T CA -0.155 61.916 62.100 -0.048 0.000 0.942 459 T CB 0.614 69.450 68.868 -0.053 0.000 1.387 459 T HN 0.916 nan 8.240 nan 0.000 0.557 460 S N 1.070 116.749 115.700 -0.035 0.000 2.525 460 S HA 0.301 4.768 4.470 -0.004 0.000 0.285 460 S C 0.282 174.864 174.600 -0.029 0.000 1.283 460 S CA -0.092 58.090 58.200 -0.029 0.000 1.072 460 S CB -0.423 62.762 63.200 -0.025 0.000 0.867 460 S HN 0.864 nan 8.310 nan 0.000 0.492 461 S N 2.486 118.171 115.700 -0.026 0.000 3.477 461 S HA -0.140 4.327 4.470 -0.004 0.000 0.426 461 S C 1.311 175.893 174.600 -0.029 0.000 0.874 461 S CA 0.697 58.882 58.200 -0.025 0.000 1.341 461 S CB -1.632 61.555 63.200 -0.021 0.000 0.917 461 S HN 1.663 nan 8.310 nan 0.000 0.607 462 G N -0.762 108.019 108.800 -0.032 0.000 2.347 462 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.247 462 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.247 462 G C 0.296 175.167 174.900 -0.049 0.000 1.037 462 G CA 0.016 45.095 45.100 -0.035 0.000 0.622 462 G HN 1.304 nan 8.290 nan 0.000 0.521 463 V N 2.386 122.268 119.914 -0.053 0.000 2.614 463 V HA 0.533 4.650 4.120 -0.004 0.000 0.291 463 V C 1.045 177.088 176.094 -0.086 0.000 1.049 463 V CA -0.296 61.963 62.300 -0.068 0.000 1.038 463 V CB 1.463 33.247 31.823 -0.065 0.000 0.980 463 V HN 0.543 nan 8.190 nan 0.000 0.481 464 L N 5.462 126.620 121.223 -0.108 0.000 2.467 464 L HA 0.337 4.675 4.340 -0.004 0.000 0.270 464 L C -0.347 176.441 176.870 -0.136 0.000 1.205 464 L CA 0.440 55.205 54.840 -0.126 0.000 0.828 464 L CB 0.644 42.611 42.059 -0.152 0.000 1.101 464 L HN 0.639 nan 8.230 nan 0.000 0.479 465 L N 5.555 126.706 121.223 -0.119 0.000 2.342 465 L HA 0.548 4.886 4.340 -0.004 0.000 0.276 465 L C -1.575 175.230 176.870 -0.108 0.000 0.997 465 L CA -0.251 54.523 54.840 -0.110 0.000 0.838 465 L CB 0.835 42.847 42.059 -0.079 0.000 1.224 465 L HN 0.551 nan 8.230 nan 0.000 0.416 466 L N 5.347 126.494 121.223 -0.127 0.000 2.345 466 L HA 0.400 4.737 4.340 -0.004 0.000 0.274 466 L C 0.057 176.885 176.870 -0.070 0.000 0.999 466 L CA -0.409 54.368 54.840 -0.105 0.000 0.849 466 L CB 1.565 43.534 42.059 -0.149 0.000 1.220 466 L HN 0.564 nan 8.230 nan 0.000 0.422 467 D N 1.516 121.892 120.400 -0.040 0.000 2.346 467 D HA 0.012 4.650 4.640 -0.004 0.000 0.206 467 D C 0.015 176.320 176.300 0.007 0.000 1.001 467 D CA 0.587 54.575 54.000 -0.020 0.000 0.871 467 D CB 0.638 41.427 40.800 -0.018 0.000 0.943 467 D HN 0.631 nan 8.370 nan 0.000 0.518 468 N N -1.247 117.465 118.700 0.020 0.000 2.416 468 N HA -0.044 4.694 4.740 -0.004 0.000 0.276 468 N C 0.473 176.038 175.510 0.092 0.000 1.261 468 N CA -0.621 52.466 53.050 0.062 0.000 0.790 468 N CB 0.498 39.019 38.487 0.056 0.000 1.554 468 N HN -0.198 nan 8.380 nan 0.000 0.481 469 Y N 1.327 121.642 120.300 0.025 0.000 2.151 469 Y HA -0.249 4.298 4.550 -0.004 0.000 0.284 469 Y C 2.504 178.432 175.900 0.046 0.000 1.166 469 Y CA 2.606 60.729 58.100 0.040 0.000 1.163 469 Y CB -0.391 38.088 38.460 0.032 0.000 0.974 469 Y HN 0.675 nan 8.280 nan 0.000 0.511 470 S N -0.158 115.556 115.700 0.024 0.000 2.351 470 S HA -0.216 4.252 4.470 -0.004 0.000 0.220 470 S C 1.687 176.227 174.600 -0.099 0.000 1.035 470 S CA 1.816 59.986 58.200 -0.050 0.000 1.031 470 S CB -0.519 62.703 63.200 0.037 0.000 0.928 470 S HN 0.620 nan 8.310 nan 0.000 0.433 471 D N 0.594 120.966 120.400 -0.046 0.000 2.144 471 D HA -0.046 4.592 4.640 -0.004 0.000 0.199 471 D C 2.264 178.549 176.300 -0.025 0.000 0.984 471 D CA 0.896 54.876 54.000 -0.033 0.000 0.834 471 D CB -0.258 40.528 40.800 -0.024 0.000 0.955 471 D HN 0.393 nan 8.370 nan 0.000 0.465 472 R N -0.157 120.317 120.500 -0.043 0.000 2.066 472 R HA -0.054 4.283 4.340 -0.004 0.000 0.232 472 R C 2.223 178.541 176.300 0.029 0.000 1.131 472 R CA 0.609 56.739 56.100 0.051 0.000 0.955 472 R CB -0.291 30.043 30.300 0.057 0.000 0.851 472 R HN 0.142 nan 8.270 nan 0.000 0.432 473 I N 1.311 121.732 120.570 -0.248 0.000 2.439 473 I HA -0.186 3.981 4.170 -0.004 0.000 0.251 473 I C 1.985 178.033 176.117 -0.114 0.000 1.139 473 I CA 1.441 62.574 61.300 -0.279 0.000 1.438 473 I CB -0.070 37.557 38.000 -0.622 0.000 1.085 473 I HN 0.122 nan 8.210 nan 0.000 0.427 474 Q N -0.658 119.094 119.800 -0.080 0.000 2.124 474 Q HA -0.156 4.182 4.340 -0.004 0.000 0.202 474 Q C 2.257 178.286 176.000 0.049 0.000 0.977 474 Q CA 1.767 57.558 55.803 -0.019 0.000 0.850 474 Q CB -0.092 28.636 28.738 -0.016 0.000 0.901 474 Q HN 0.411 nan 8.270 nan 0.000 0.429 475 V N 0.884 120.862 119.914 0.107 0.000 2.358 475 V HA -0.237 3.881 4.120 -0.004 0.000 0.246 475 V C 2.103 178.315 176.094 0.198 0.000 1.047 475 V CA 1.418 63.860 62.300 0.236 0.000 1.035 475 V CB -0.420 31.599 31.823 0.325 0.000 0.658 475 V HN 0.352 nan 8.190 nan 0.000 0.452 476 L N -0.700 120.559 121.223 0.059 0.000 2.093 476 L HA -0.188 4.150 4.340 -0.004 0.000 0.208 476 L C 2.658 179.489 176.870 -0.064 0.000 1.085 476 L CA 1.416 56.205 54.840 -0.086 0.000 0.755 476 L CB -0.613 41.336 42.059 -0.183 0.000 0.904 476 L HN 0.359 nan 8.230 nan 0.000 0.435 477 Q N -0.032 119.747 119.800 -0.034 0.000 2.061 477 Q HA -0.195 4.143 4.340 -0.004 0.000 0.204 477 Q C 2.033 178.016 176.000 -0.028 0.000 0.984 477 Q CA 1.503 57.288 55.803 -0.030 0.000 0.846 477 Q CB -0.117 28.604 28.738 -0.029 0.000 0.902 477 Q HN 0.507 nan 8.270 nan 0.000 0.421 478 N N 0.262 118.955 118.700 -0.012 0.000 2.244 478 N HA -0.123 4.614 4.740 -0.004 0.000 0.183 478 N C 1.724 177.058 175.510 -0.294 0.000 1.016 478 N CA 0.836 53.864 53.050 -0.038 0.000 0.866 478 N CB -0.083 38.449 38.487 0.076 0.000 0.980 478 N HN 0.293 nan 8.380 nan 0.000 0.430 479 M N 0.738 120.138 119.600 -0.332 0.000 2.067 479 M HA -0.128 4.350 4.480 -0.004 0.000 0.260 479 M C 1.776 177.829 176.300 -0.411 0.000 1.069 479 M CA 1.445 56.380 55.300 -0.609 0.000 1.117 479 M CB 0.039 32.480 32.600 -0.264 0.000 1.334 479 M HN -0.158 nan 8.290 nan 0.000 0.407 480 V N -0.197 119.586 119.914 -0.219 0.000 2.515 480 V HA -0.252 3.865 4.120 -0.004 0.000 0.250 480 V C 2.322 178.337 176.094 -0.130 0.000 1.058 480 V CA 2.160 64.359 62.300 -0.168 0.000 1.064 480 V CB -1.230 30.519 31.823 -0.124 0.000 0.675 480 V HN 0.613 nan 8.190 nan 0.000 0.461 481 H N -0.353 118.606 119.070 -0.185 0.000 2.326 481 H HA -0.170 4.384 4.556 -0.004 0.000 0.301 481 H C 2.283 177.527 175.328 -0.139 0.000 1.081 481 H CA 2.226 58.211 56.048 -0.104 0.000 1.334 481 H CB -0.610 29.118 29.762 -0.057 0.000 1.385 481 H HN 0.386 nan 8.280 nan 0.000 0.504 482 C N 0.573 119.620 119.300 -0.423 0.000 2.398 482 C HA -0.146 4.311 4.460 -0.004 0.000 0.276 482 C C 3.127 178.045 174.990 -0.119 0.000 1.222 482 C CA 1.250 59.883 59.018 -0.641 0.000 1.746 482 C CB -1.456 25.436 27.740 -1.414 0.000 2.039 482 C HN 0.790 nan 8.230 nan 0.000 0.470 483 A N 0.016 122.768 122.820 -0.114 0.000 1.940 483 A HA -0.243 4.075 4.320 -0.004 0.000 0.219 483 A C 1.895 179.444 177.584 -0.058 0.000 1.176 483 A CA 2.312 54.348 52.037 -0.001 0.000 0.631 483 A CB -0.662 18.278 19.000 -0.100 0.000 0.814 483 A HN 0.569 nan 8.150 nan 0.000 0.446 484 D N -0.306 120.038 120.400 -0.093 0.000 2.144 484 D HA -0.046 4.591 4.640 -0.004 0.000 0.200 484 D C 0.951 177.318 176.300 0.112 0.000 0.978 484 D CA 0.845 54.851 54.000 0.010 0.000 0.833 484 D CB -0.095 40.742 40.800 0.062 0.000 0.961 484 D HN 0.406 nan 8.370 nan 0.000 0.470 485 L N 0.550 121.805 121.223 0.053 0.000 3.084 485 L HA 0.223 4.561 4.340 -0.004 0.000 0.238 485 L C 1.253 178.284 176.870 0.268 0.000 1.327 485 L CA -0.139 54.798 54.840 0.161 0.000 1.094 485 L CB 0.369 42.452 42.059 0.041 0.000 1.477 485 L HN -0.043 nan 8.230 nan 0.000 0.514 486 S N -2.793 113.025 115.700 0.196 0.000 2.502 486 S HA 0.015 4.482 4.470 -0.004 0.000 0.215 486 S C 1.464 176.038 174.600 -0.044 0.000 1.009 486 S CA -0.277 58.034 58.200 0.184 0.000 0.908 486 S CB 0.022 63.364 63.200 0.237 0.000 0.801 486 S HN 0.409 nan 8.310 nan 0.000 0.505 487 N N 3.601 122.267 118.700 -0.057 0.000 2.069 487 N HA -0.080 4.657 4.740 -0.004 0.000 0.196 487 N C -1.194 174.172 175.510 -0.240 0.000 1.024 487 N CA 1.932 54.969 53.050 -0.021 0.000 0.869 487 N CB -1.897 36.692 38.487 0.170 0.000 1.035 487 N HN 0.427 nan 8.380 nan 0.000 0.434 488 P HA 0.002 nan 4.420 nan 0.000 0.233 488 P C 1.119 178.066 177.300 -0.588 0.000 1.167 488 P CA 1.165 63.560 63.100 -1.175 0.000 0.770 488 P CB -0.163 31.123 31.700 -0.691 0.000 0.837 489 T N -4.847 109.491 114.554 -0.359 0.000 3.081 489 T HA 0.123 4.471 4.350 -0.004 0.000 0.250 489 T C 0.892 175.625 174.700 0.055 0.000 1.100 489 T CA 0.025 61.982 62.100 -0.238 0.000 1.038 489 T CB -0.296 68.265 68.868 -0.513 0.000 0.962 489 T HN -0.146 nan 8.240 nan 0.000 0.516 490 K N 2.082 122.488 120.400 0.011 0.000 2.098 490 K HA 0.449 4.767 4.320 -0.004 0.000 0.244 490 K C -2.722 173.931 176.600 0.088 0.000 1.014 490 K CA -2.725 53.590 56.287 0.047 0.000 0.917 490 K CB 0.044 32.535 32.500 -0.016 0.000 1.072 490 K HN 0.061 nan 8.250 nan 0.000 0.477 491 P HA -0.057 nan 4.420 nan 0.000 0.266 491 P C 0.915 178.267 177.300 0.086 0.000 1.193 491 P CA -0.117 63.025 63.100 0.071 0.000 0.770 491 P CB 0.408 32.142 31.700 0.056 0.000 0.836 492 L N 3.096 124.329 121.223 0.017 0.000 2.012 492 L HA -0.246 4.092 4.340 -0.004 0.000 0.210 492 L C 2.327 179.148 176.870 -0.083 0.000 1.073 492 L CA 1.868 56.677 54.840 -0.053 0.000 0.748 492 L CB -1.297 40.566 42.059 -0.327 0.000 0.891 492 L HN 0.422 nan 8.230 nan 0.000 0.431 493 Q N -0.653 119.089 119.800 -0.097 0.000 2.152 493 Q HA -0.246 4.091 4.340 -0.004 0.000 0.206 493 Q C 2.208 178.175 176.000 -0.056 0.000 0.985 493 Q CA 2.220 57.959 55.803 -0.107 0.000 0.863 493 Q CB -0.977 27.708 28.738 -0.088 0.000 0.904 493 Q HN 0.555 nan 8.270 nan 0.000 0.422 494 L N -0.457 120.804 121.223 0.064 0.000 2.044 494 L HA -0.128 4.210 4.340 -0.004 0.000 0.205 494 L C 2.670 179.699 176.870 0.265 0.000 1.075 494 L CA 1.227 56.164 54.840 0.161 0.000 0.747 494 L CB -0.748 41.450 42.059 0.231 0.000 0.903 494 L HN 0.095 nan 8.230 nan 0.000 0.435 495 Y N 1.271 121.677 120.300 0.177 0.000 2.114 495 Y HA -0.251 4.296 4.550 -0.004 0.000 0.282 495 Y C 2.744 178.775 175.900 0.218 0.000 1.165 495 Y CA 1.452 59.716 58.100 0.274 0.000 1.148 495 Y CB -0.388 38.193 38.460 0.201 0.000 0.972 495 Y HN 0.037 nan 8.280 nan 0.000 0.504 496 R N 0.126 120.634 120.500 0.014 0.000 2.096 496 R HA -0.190 4.148 4.340 -0.004 0.000 0.235 496 R C 2.221 178.465 176.300 -0.094 0.000 1.127 496 R CA 1.741 57.764 56.100 -0.128 0.000 0.968 496 R CB -0.424 29.741 30.300 -0.226 0.000 0.861 496 R HN 0.573 nan 8.270 nan 0.000 0.440 497 Q N -1.042 118.649 119.800 -0.181 0.000 2.079 497 Q HA -0.165 4.173 4.340 -0.004 0.000 0.200 497 Q C 1.939 177.812 176.000 -0.212 0.000 0.974 497 Q CA 1.499 57.068 55.803 -0.390 0.000 0.840 497 Q CB -0.129 28.064 28.738 -0.908 0.000 0.898 497 Q HN 0.435 nan 8.270 nan 0.000 0.430 498 W N 0.288 121.682 121.300 0.157 0.000 2.358 498 W HA -0.157 4.501 4.660 -0.004 0.000 0.303 498 W C 2.395 179.008 176.519 0.157 0.000 1.208 498 W CA 1.093 58.590 57.345 0.253 0.000 1.274 498 W CB -0.288 29.393 29.460 0.368 0.000 1.138 498 W HN 0.096 nan 8.180 nan 0.000 0.515 499 T N -0.058 114.667 114.554 0.285 0.000 2.708 499 T HA -0.220 4.128 4.350 -0.004 0.000 0.266 499 T C 1.118 175.788 174.700 -0.050 0.000 1.037 499 T CA 1.730 63.864 62.100 0.057 0.000 1.146 499 T CB -0.624 68.243 68.868 -0.002 0.000 0.865 499 T HN 0.053 nan 8.240 nan 0.000 0.435 500 D N 1.015 121.394 120.400 -0.034 0.000 2.116 500 D HA -0.083 4.555 4.640 -0.004 0.000 0.193 500 D C 2.420 178.667 176.300 -0.089 0.000 0.998 500 D CA 1.144 55.099 54.000 -0.075 0.000 0.836 500 D CB -0.234 40.510 40.800 -0.093 0.000 0.951 500 D HN 0.347 nan 8.370 nan 0.000 0.449 501 R N -0.203 120.289 120.500 -0.014 0.000 2.075 501 R HA -0.069 4.269 4.340 -0.004 0.000 0.232 501 R C 2.384 178.679 176.300 -0.009 0.000 1.126 501 R CA 0.484 56.613 56.100 0.047 0.000 0.963 501 R CB -0.333 30.079 30.300 0.186 0.000 0.858 501 R HN 0.129 nan 8.270 nan 0.000 0.435 502 I N 0.607 121.123 120.570 -0.090 0.000 2.226 502 I HA -0.253 3.915 4.170 -0.004 0.000 0.245 502 I C 1.881 177.500 176.117 -0.829 0.000 1.100 502 I CA 1.544 62.468 61.300 -0.627 0.000 1.374 502 I CB -0.009 37.404 38.000 -0.978 0.000 1.057 502 I HN 0.117 nan 8.210 nan 0.000 0.413 503 M N -0.392 118.809 119.600 -0.666 0.000 2.175 503 M HA -0.188 4.289 4.480 -0.004 0.000 0.264 503 M C 2.222 178.055 176.300 -0.778 0.000 1.063 503 M CA 1.432 56.227 55.300 -0.842 0.000 1.119 503 M CB -1.497 30.666 32.600 -0.728 0.000 1.377 503 M HN 0.371 nan 8.290 nan 0.000 0.415 504 E N 0.263 120.243 120.200 -0.367 0.000 2.077 504 E HA -0.238 4.110 4.350 -0.004 0.000 0.193 504 E C 1.949 178.518 176.600 -0.052 0.000 0.989 504 E CA 1.375 57.700 56.400 -0.125 0.000 0.800 504 E CB 0.081 29.759 29.700 -0.037 0.000 0.746 504 E HN 0.579 nan 8.360 nan 0.000 0.452 505 E N -0.665 119.489 120.200 -0.077 0.000 2.047 505 E HA -0.178 4.169 4.350 -0.004 0.000 0.191 505 E C 1.826 178.521 176.600 0.158 0.000 0.987 505 E CA 1.063 57.490 56.400 0.045 0.000 0.799 505 E CB -0.081 29.649 29.700 0.050 0.000 0.752 505 E HN 0.218 nan 8.360 nan 0.000 0.449 506 F N 0.142 119.989 119.950 -0.173 0.000 2.095 506 F HA -0.181 4.343 4.527 -0.004 0.000 0.298 506 F C 2.118 177.923 175.800 0.008 0.000 1.104 506 F CA 0.918 58.836 58.000 -0.137 0.000 1.232 506 F CB -1.027 37.812 39.000 -0.269 0.000 0.987 506 F HN 0.120 nan 8.300 nan 0.000 0.475 507 F N 0.289 120.332 119.950 0.156 0.000 2.171 507 F HA -0.144 4.381 4.527 -0.004 0.000 0.300 507 F C 2.771 178.586 175.800 0.025 0.000 1.090 507 F CA 1.409 59.441 58.000 0.052 0.000 1.293 507 F CB -1.809 37.196 39.000 0.007 0.000 1.013 507 F HN -0.034 nan 8.300 nan 0.000 0.486 508 R N 0.320 120.946 120.500 0.209 0.000 2.105 508 R HA -0.174 4.164 4.340 -0.004 0.000 0.239 508 R C 2.050 178.379 176.300 0.049 0.000 1.135 508 R CA 1.764 57.930 56.100 0.109 0.000 0.967 508 R CB -1.598 28.750 30.300 0.081 0.000 0.861 508 R HN 0.504 nan 8.270 nan 0.000 0.442 509 Q N -0.620 119.194 119.800 0.023 0.000 2.123 509 Q HA -0.047 4.291 4.340 -0.004 0.000 0.199 509 Q C 2.456 178.463 176.000 0.011 0.000 0.966 509 Q CA 1.322 57.060 55.803 -0.109 0.000 0.845 509 Q CB -0.364 28.264 28.738 -0.184 0.000 0.907 509 Q HN 0.615 nan 8.270 nan 0.000 0.439 510 G N 0.810 109.664 108.800 0.090 0.000 2.418 510 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.217 510 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.217 510 G C 0.943 175.899 174.900 0.092 0.000 1.158 510 G CA 1.055 46.221 45.100 0.110 0.000 0.771 510 G HN 0.355 nan 8.290 nan 0.000 0.545 511 D N 0.423 120.870 120.400 0.079 0.000 2.123 511 D HA -0.069 4.569 4.640 -0.004 0.000 0.196 511 D C 2.665 179.014 176.300 0.083 0.000 0.992 511 D CA 0.705 54.743 54.000 0.062 0.000 0.833 511 D CB -0.201 40.631 40.800 0.053 0.000 0.954 511 D HN 0.278 nan 8.370 nan 0.000 0.455 512 R N 0.375 120.934 120.500 0.098 0.000 2.115 512 R HA -0.018 4.319 4.340 -0.004 0.000 0.226 512 R C 2.188 178.615 176.300 0.212 0.000 1.100 512 R CA 0.752 56.941 56.100 0.149 0.000 0.980 512 R CB -0.012 30.378 30.300 0.150 0.000 0.875 512 R HN 0.308 nan 8.270 nan 0.000 0.445 513 E N 0.178 120.520 120.200 0.237 0.000 2.072 513 E HA -0.185 4.162 4.350 -0.004 0.000 0.191 513 E C 2.056 178.723 176.600 0.112 0.000 0.985 513 E CA 0.844 57.367 56.400 0.204 0.000 0.801 513 E CB -0.001 29.823 29.700 0.206 0.000 0.750 513 E HN 0.190 nan 8.360 nan 0.000 0.452 514 R N 1.256 121.814 120.500 0.097 0.000 2.066 514 R HA -0.164 4.174 4.340 -0.004 0.000 0.232 514 R C 1.981 178.319 176.300 0.063 0.000 1.131 514 R CA 1.524 57.667 56.100 0.072 0.000 0.955 514 R CB 0.028 30.370 30.300 0.070 0.000 0.851 514 R HN 0.118 nan 8.270 nan 0.000 0.432 515 E N 0.024 120.266 120.200 0.069 0.000 2.086 515 E HA -0.268 4.079 4.350 -0.004 0.000 0.205 515 E C 2.081 178.711 176.600 0.050 0.000 1.027 515 E CA 1.885 58.321 56.400 0.060 0.000 0.830 515 E CB -0.084 29.657 29.700 0.069 0.000 0.751 515 E HN 0.335 nan 8.360 nan 0.000 0.456 516 R N -0.847 119.687 120.500 0.057 0.000 2.280 516 R HA 0.007 4.344 4.340 -0.004 0.000 0.207 516 R C 1.105 177.417 176.300 0.021 0.000 1.043 516 R CA 0.540 56.661 56.100 0.035 0.000 1.006 516 R CB 0.169 30.487 30.300 0.029 0.000 0.885 516 R HN 0.306 nan 8.270 nan 0.000 0.467 517 G N 1.092 109.909 108.800 0.028 0.000 2.212 517 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.255 517 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.255 517 G C 0.002 174.910 174.900 0.014 0.000 1.062 517 G CA -0.008 45.104 45.100 0.020 0.000 0.815 517 G HN 0.148 nan 8.290 nan 0.000 0.497 518 M N -0.022 119.590 119.600 0.021 0.000 2.471 518 M HA 0.366 4.844 4.480 -0.004 0.000 0.309 518 M C 0.632 176.948 176.300 0.025 0.000 1.186 518 M CA -0.702 54.605 55.300 0.011 0.000 1.008 518 M CB 0.780 33.383 32.600 0.005 0.000 1.551 518 M HN 0.032 nan 8.290 nan 0.000 0.477 519 E N 2.215 122.425 120.200 0.017 0.000 2.415 519 E HA 0.103 4.451 4.350 -0.004 0.000 0.260 519 E C -0.744 175.881 176.600 0.042 0.000 1.016 519 E CA 0.234 56.649 56.400 0.025 0.000 0.924 519 E CB 0.259 29.968 29.700 0.015 0.000 0.961 519 E HN 0.457 nan 8.360 nan 0.000 0.459 520 I N 2.815 123.416 120.570 0.052 0.000 2.556 520 I HA -0.063 4.104 4.170 -0.004 0.000 0.284 520 I C 0.937 177.091 176.117 0.061 0.000 1.114 520 I CA 0.114 61.454 61.300 0.067 0.000 1.418 520 I CB 0.571 38.611 38.000 0.067 0.000 1.394 520 I HN 0.264 nan 8.210 nan 0.000 0.552 521 S N 7.461 123.200 115.700 0.065 0.000 2.579 521 S HA 0.137 4.604 4.470 -0.004 0.000 0.275 521 S C -2.160 172.475 174.600 0.058 0.000 1.345 521 S CA -0.844 57.381 58.200 0.042 0.000 1.031 521 S CB 0.214 63.421 63.200 0.011 0.000 0.892 521 S HN 0.409 nan 8.310 nan 0.000 0.529 522 P HA 0.071 nan 4.420 nan 0.000 0.264 522 P C 0.319 177.717 177.300 0.163 0.000 1.193 522 P CA 0.364 63.546 63.100 0.136 0.000 0.763 522 P CB 0.174 31.984 31.700 0.184 0.000 0.810 523 M N -0.120 119.553 119.600 0.122 0.000 2.939 523 M HA -0.191 4.287 4.480 -0.004 0.000 0.194 523 M C 0.158 176.591 176.300 0.222 0.000 0.617 523 M CA 0.730 56.093 55.300 0.105 0.000 0.734 523 M CB -2.926 29.607 32.600 -0.111 0.000 2.637 523 M HN 0.376 nan 8.290 nan 0.000 0.316 524 C N -0.418 119.000 119.300 0.197 0.000 3.038 524 C HA 0.231 4.689 4.460 -0.004 0.000 0.279 524 C C 1.014 176.168 174.990 0.273 0.000 1.276 524 C CA -0.539 58.651 59.018 0.285 0.000 1.697 524 C CB 0.027 27.835 27.740 0.114 0.000 2.032 524 C HN 0.447 nan 8.230 nan 0.000 0.636 525 D N 2.009 122.501 120.400 0.152 0.000 2.365 525 D HA 0.070 4.707 4.640 -0.004 0.000 0.237 525 D C 1.236 177.390 176.300 -0.242 0.000 1.190 525 D CA 0.102 54.097 54.000 -0.009 0.000 0.867 525 D CB 0.806 41.623 40.800 0.027 0.000 1.050 525 D HN 0.520 nan 8.370 nan 0.000 0.491 526 K N 3.462 123.490 120.400 -0.620 0.000 2.283 526 K HA -0.125 4.193 4.320 -0.004 0.000 0.202 526 K C 0.914 177.129 176.600 -0.642 0.000 1.048 526 K CA 0.910 56.492 56.287 -1.175 0.000 0.948 526 K CB 0.013 31.761 32.500 -1.254 0.000 0.742 526 K HN 0.398 nan 8.250 nan 0.000 0.458 527 H N 0.373 119.296 119.070 -0.246 0.000 2.512 527 H HA 0.059 4.612 4.556 -0.004 0.000 0.279 527 H C 0.056 175.328 175.328 -0.094 0.000 0.999 527 H CA 0.700 56.664 56.048 -0.140 0.000 1.283 527 H CB 0.101 29.809 29.762 -0.089 0.000 1.421 527 H HN 0.288 nan 8.280 nan 0.000 0.554 528 N N 0.519 119.225 118.700 0.011 0.000 2.727 528 N HA 0.418 5.155 4.740 -0.004 0.000 0.252 528 N C -1.635 173.890 175.510 0.026 0.000 1.283 528 N CA -0.153 52.913 53.050 0.026 0.000 0.782 528 N CB 0.708 39.221 38.487 0.043 0.000 1.199 528 N HN 0.196 nan 8.380 nan 0.000 0.520 529 A N 1.156 123.994 122.820 0.030 0.000 2.566 529 A HA 0.651 4.968 4.320 -0.004 0.000 0.297 529 A C -1.298 176.335 177.584 0.082 0.000 1.059 529 A CA -0.739 51.348 52.037 0.083 0.000 0.691 529 A CB 1.481 20.588 19.000 0.177 0.000 1.282 529 A HN 0.287 nan 8.150 nan 0.000 0.401 530 S N 1.896 117.642 115.700 0.076 0.000 2.622 530 S HA 0.399 4.866 4.470 -0.004 0.000 0.283 530 S C 0.961 175.591 174.600 0.050 0.000 1.197 530 S CA -0.308 57.929 58.200 0.062 0.000 1.146 530 S CB 0.454 63.681 63.200 0.044 0.000 1.007 530 S HN 0.963 nan 8.310 nan 0.000 0.478 531 V N 5.096 125.050 119.914 0.068 0.000 2.332 531 V HA -0.171 3.947 4.120 -0.004 0.000 0.248 531 V C 2.166 178.249 176.094 -0.019 0.000 1.055 531 V CA 2.245 64.556 62.300 0.017 0.000 1.038 531 V CB -0.616 31.245 31.823 0.063 0.000 0.651 531 V HN 0.740 nan 8.190 nan 0.000 0.450 532 E N -0.015 120.223 120.200 0.063 0.000 2.047 532 E HA -0.163 4.185 4.350 -0.004 0.000 0.191 532 E C 2.243 178.870 176.600 0.046 0.000 0.987 532 E CA 1.054 57.523 56.400 0.115 0.000 0.799 532 E CB -0.272 29.513 29.700 0.142 0.000 0.752 532 E HN 0.522 nan 8.360 nan 0.000 0.449 533 K N 0.317 120.742 120.400 0.041 0.000 2.097 533 K HA -0.048 4.269 4.320 -0.004 0.000 0.206 533 K C 2.365 178.988 176.600 0.038 0.000 1.049 533 K CA 1.135 57.449 56.287 0.045 0.000 0.933 533 K CB -0.132 32.394 32.500 0.043 0.000 0.717 533 K HN -0.046 nan 8.250 nan 0.000 0.442 534 S N 0.879 116.577 115.700 -0.002 0.000 2.353 534 S HA -0.152 4.316 4.470 -0.004 0.000 0.222 534 S C 1.925 176.538 174.600 0.020 0.000 1.035 534 S CA 1.187 59.373 58.200 -0.024 0.000 1.025 534 S CB -0.098 63.030 63.200 -0.121 0.000 0.902 534 S HN 0.270 nan 8.310 nan 0.000 0.440 535 Q N 0.513 120.270 119.800 -0.072 0.000 2.119 535 Q HA -0.021 4.317 4.340 -0.004 0.000 0.201 535 Q C 2.411 178.477 176.000 0.110 0.000 0.972 535 Q CA 0.908 56.694 55.803 -0.028 0.000 0.847 535 Q CB -0.799 27.610 28.738 -0.547 0.000 0.903 535 Q HN 0.428 nan 8.270 nan 0.000 0.433 536 V N 0.480 120.441 119.914 0.078 0.000 2.343 536 V HA -0.204 3.913 4.120 -0.004 0.000 0.247 536 V C 2.328 178.535 176.094 0.188 0.000 1.051 536 V CA 2.014 64.399 62.300 0.142 0.000 1.036 536 V CB -1.201 30.700 31.823 0.130 0.000 0.654 536 V HN 0.439 nan 8.190 nan 0.000 0.451 537 G N -1.000 107.928 108.800 0.214 0.000 2.408 537 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.217 537 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.217 537 G C 1.527 176.650 174.900 0.373 0.000 1.150 537 G CA 0.831 46.120 45.100 0.314 0.000 0.776 537 G HN 0.441 nan 8.290 nan 0.000 0.542 538 F N 1.638 121.661 119.950 0.122 0.000 2.095 538 F HA -0.010 4.515 4.527 -0.004 0.000 0.298 538 F C 2.425 178.275 175.800 0.083 0.000 1.104 538 F CA 0.876 58.930 58.000 0.089 0.000 1.232 538 F CB -0.384 38.660 39.000 0.073 0.000 0.987 538 F HN 0.122 nan 8.300 nan 0.000 0.475 539 I N -0.189 120.398 120.570 0.029 0.000 2.233 539 I HA -0.255 3.912 4.170 -0.004 0.000 0.243 539 I C 2.099 178.214 176.117 -0.003 0.000 1.093 539 I CA 1.385 62.640 61.300 -0.075 0.000 1.380 539 I CB -0.601 37.411 38.000 0.020 0.000 1.067 539 I HN 0.002 nan 8.210 nan 0.000 0.413 540 D N 0.326 120.745 120.400 0.032 0.000 2.097 540 D HA -0.194 4.443 4.640 -0.004 0.000 0.195 540 D C 1.981 178.171 176.300 -0.184 0.000 0.989 540 D CA 1.843 55.780 54.000 -0.105 0.000 0.827 540 D CB -0.243 40.460 40.800 -0.161 0.000 0.966 540 D HN 0.383 nan 8.370 nan 0.000 0.456 541 Y N -0.837 119.482 120.300 0.031 0.000 2.503 541 Y HA 0.252 4.800 4.550 -0.004 0.000 0.278 541 Y C 1.981 177.870 175.900 -0.018 0.000 1.111 541 Y CA 0.196 58.315 58.100 0.032 0.000 1.270 541 Y CB 0.500 38.992 38.460 0.053 0.000 1.063 541 Y HN -0.084 nan 8.280 nan 0.000 0.548 542 I N -2.863 117.703 120.570 -0.007 0.000 3.746 542 I HA -0.050 4.117 4.170 -0.004 0.000 0.262 542 I C 1.707 177.723 176.117 -0.169 0.000 1.153 542 I CA 0.242 61.424 61.300 -0.198 0.000 1.395 542 I CB -0.120 37.484 38.000 -0.659 0.000 1.589 542 I HN -0.275 nan 8.210 nan 0.000 0.441 543 V N 1.095 120.805 119.914 -0.340 0.000 2.307 543 V HA -0.284 3.834 4.120 -0.004 0.000 0.245 543 V C 2.445 178.582 176.094 0.072 0.000 1.045 543 V CA 2.229 64.392 62.300 -0.229 0.000 1.024 543 V CB -0.948 30.565 31.823 -0.516 0.000 0.651 543 V HN 0.488 nan 8.190 nan 0.000 0.449 544 H N 0.944 119.995 119.070 -0.033 0.000 2.321 544 H HA -0.097 4.456 4.556 -0.004 0.000 0.300 544 H C -0.028 175.347 175.328 0.079 0.000 1.087 544 H CA 2.140 58.212 56.048 0.039 0.000 1.319 544 H CB -0.893 28.863 29.762 -0.009 0.000 1.379 544 H HN 0.326 nan 8.280 nan 0.000 0.501 545 P HA -0.155 nan 4.420 nan 0.000 0.216 545 P C 1.915 179.234 177.300 0.032 0.000 1.150 545 P CA 0.807 63.937 63.100 0.051 0.000 0.837 545 P CB -0.152 31.605 31.700 0.094 0.000 0.786 546 L N -1.617 119.651 121.223 0.075 0.000 1.976 546 L HA -0.064 4.273 4.340 -0.004 0.000 0.209 546 L C 2.141 178.993 176.870 -0.030 0.000 1.071 546 L CA 1.853 56.709 54.840 0.026 0.000 0.746 546 L CB -1.497 40.586 42.059 0.039 0.000 0.890 546 L HN -0.057 nan 8.230 nan 0.000 0.432 547 W N 0.164 121.440 121.300 -0.040 0.000 2.425 547 W HA -0.110 4.547 4.660 -0.004 0.000 0.277 547 W C 2.614 179.100 176.519 -0.055 0.000 1.231 547 W CA 1.289 58.616 57.345 -0.029 0.000 1.248 547 W CB -0.065 29.341 29.460 -0.090 0.000 1.117 547 W HN 0.334 nan 8.180 nan 0.000 0.568 548 E N -0.341 119.858 120.200 -0.002 0.000 2.072 548 E HA -0.189 4.159 4.350 -0.004 0.000 0.191 548 E C 1.843 178.447 176.600 0.006 0.000 0.985 548 E CA 1.965 58.316 56.400 -0.082 0.000 0.801 548 E CB -0.140 29.414 29.700 -0.243 0.000 0.750 548 E HN 0.063 nan 8.360 nan 0.000 0.452 549 T N 0.602 115.167 114.554 0.017 0.000 2.821 549 T HA -0.162 4.185 4.350 -0.004 0.000 0.267 549 T C 1.218 175.941 174.700 0.039 0.000 1.046 549 T CA 1.010 63.120 62.100 0.017 0.000 1.139 549 T CB -0.417 68.460 68.868 0.015 0.000 0.871 549 T HN 0.422 nan 8.240 nan 0.000 0.454 550 W N 1.985 123.215 121.300 -0.117 0.000 2.358 550 W HA -0.121 4.536 4.660 -0.004 0.000 0.303 550 W C 2.530 179.022 176.519 -0.044 0.000 1.208 550 W CA 1.218 58.482 57.345 -0.135 0.000 1.274 550 W CB -0.425 28.845 29.460 -0.317 0.000 1.138 550 W HN 0.294 nan 8.180 nan 0.000 0.515 551 A N 0.656 123.548 122.820 0.121 0.000 1.940 551 A HA -0.250 4.067 4.320 -0.004 0.000 0.219 551 A C 1.647 179.225 177.584 -0.010 0.000 1.176 551 A CA 2.171 54.239 52.037 0.053 0.000 0.631 551 A CB -1.002 18.062 19.000 0.106 0.000 0.814 551 A HN 0.240 nan 8.150 nan 0.000 0.446 552 D N -0.538 119.849 120.400 -0.021 0.000 2.117 552 D HA -0.106 4.532 4.640 -0.004 0.000 0.198 552 D C 1.845 178.080 176.300 -0.107 0.000 0.982 552 D CA 1.094 55.071 54.000 -0.040 0.000 0.828 552 D CB -0.423 40.346 40.800 -0.052 0.000 0.967 552 D HN 0.335 nan 8.370 nan 0.000 0.464 553 L N 0.773 121.871 121.223 -0.208 0.000 2.042 553 L HA -0.143 4.194 4.340 -0.004 0.000 0.210 553 L C 1.846 178.524 176.870 -0.320 0.000 1.076 553 L CA 1.393 56.052 54.840 -0.302 0.000 0.749 553 L CB -0.110 41.657 42.059 -0.487 0.000 0.893 553 L HN 0.063 nan 8.230 nan 0.000 0.432 554 V N -3.591 116.092 119.914 -0.386 0.000 3.121 554 V HA 0.193 4.310 4.120 -0.004 0.000 0.344 554 V C 0.949 176.960 176.094 -0.138 0.000 1.390 554 V CA -0.700 61.415 62.300 -0.309 0.000 1.177 554 V CB -1.354 30.197 31.823 -0.453 0.000 1.163 554 V HN 0.358 nan 8.190 nan 0.000 0.484 555 H N 4.172 123.144 119.070 -0.164 0.000 3.173 555 H HA 0.076 4.630 4.556 -0.004 0.000 0.311 555 H C -1.706 173.572 175.328 -0.083 0.000 0.972 555 H CA 0.396 56.382 56.048 -0.103 0.000 1.384 555 H CB 1.758 31.468 29.762 -0.087 0.000 1.349 555 H HN 0.384 nan 8.280 nan 0.000 0.582 556 P HA 0.114 nan 4.420 nan 0.000 0.278 556 P C 0.128 177.259 177.300 -0.282 0.000 1.502 556 P CA -0.202 62.504 63.100 -0.656 0.000 1.114 556 P CB 0.473 31.755 31.700 -0.696 0.000 1.541 557 D N 1.272 121.567 120.400 -0.176 0.000 2.263 557 D HA -0.087 4.550 4.640 -0.004 0.000 0.208 557 D C 1.552 177.797 176.300 -0.092 0.000 0.971 557 D CA 1.156 55.090 54.000 -0.111 0.000 0.867 557 D CB -0.283 40.474 40.800 -0.072 0.000 0.929 557 D HN 0.244 nan 8.370 nan 0.000 0.492 558 A N 0.128 122.905 122.820 -0.072 0.000 2.423 558 A HA 0.083 4.401 4.320 -0.004 0.000 0.246 558 A C 1.812 179.352 177.584 -0.073 0.000 1.278 558 A CA -0.092 51.921 52.037 -0.040 0.000 0.903 558 A CB 0.152 19.236 19.000 0.139 0.000 0.997 558 A HN -0.049 nan 8.150 nan 0.000 0.510 559 Q N 0.976 120.722 119.800 -0.090 0.000 2.084 559 Q HA -0.167 4.170 4.340 -0.004 0.000 0.202 559 Q C 1.030 176.983 176.000 -0.078 0.000 0.978 559 Q CA 2.248 58.009 55.803 -0.070 0.000 0.844 559 Q CB -0.151 28.540 28.738 -0.079 0.000 0.898 559 Q HN 0.591 nan 8.270 nan 0.000 0.426 560 D N -0.256 120.084 120.400 -0.101 0.000 2.117 560 D HA -0.138 4.500 4.640 -0.004 0.000 0.197 560 D C 1.882 178.094 176.300 -0.145 0.000 0.987 560 D CA 1.198 55.140 54.000 -0.097 0.000 0.829 560 D CB -0.178 40.569 40.800 -0.088 0.000 0.961 560 D HN 0.366 nan 8.370 nan 0.000 0.460 561 I N 0.342 120.754 120.570 -0.264 0.000 2.179 561 I HA -0.244 3.923 4.170 -0.004 0.000 0.242 561 I C 2.321 178.257 176.117 -0.300 0.000 1.088 561 I CA 0.603 61.642 61.300 -0.434 0.000 1.357 561 I CB -0.115 37.401 38.000 -0.806 0.000 1.051 561 I HN 0.003 nan 8.210 nan 0.000 0.409 562 L N 0.613 121.725 121.223 -0.186 0.000 2.156 562 L HA -0.176 4.161 4.340 -0.004 0.000 0.208 562 L C 1.892 178.751 176.870 -0.019 0.000 1.095 562 L CA 1.852 56.643 54.840 -0.082 0.000 0.770 562 L CB -0.772 41.284 42.059 -0.006 0.000 0.914 562 L HN 0.161 nan 8.230 nan 0.000 0.439 563 D N -1.032 119.352 120.400 -0.028 0.000 2.097 563 D HA -0.160 4.478 4.640 -0.004 0.000 0.195 563 D C 2.004 178.306 176.300 0.003 0.000 0.989 563 D CA 1.931 55.932 54.000 0.001 0.000 0.827 563 D CB -0.251 40.545 40.800 -0.006 0.000 0.966 563 D HN 0.322 nan 8.370 nan 0.000 0.456 564 T N 1.460 115.999 114.554 -0.024 0.000 2.759 564 T HA -0.160 4.188 4.350 -0.004 0.000 0.269 564 T C 1.951 176.650 174.700 -0.002 0.000 1.042 564 T CA 0.577 62.674 62.100 -0.005 0.000 1.140 564 T CB -0.326 68.540 68.868 -0.004 0.000 0.864 564 T HN 0.032 nan 8.240 nan 0.000 0.455 565 L N 1.288 122.482 121.223 -0.049 0.000 2.017 565 L HA -0.055 4.282 4.340 -0.004 0.000 0.208 565 L C 2.332 179.234 176.870 0.054 0.000 1.073 565 L CA 1.838 56.654 54.840 -0.041 0.000 0.745 565 L CB -0.609 41.398 42.059 -0.086 0.000 0.894 565 L HN 0.213 nan 8.230 nan 0.000 0.432 566 E N -0.566 119.676 120.200 0.070 0.000 2.077 566 E HA -0.222 4.125 4.350 -0.004 0.000 0.193 566 E C 1.818 178.469 176.600 0.085 0.000 0.989 566 E CA 1.390 57.828 56.400 0.063 0.000 0.800 566 E CB -0.113 29.621 29.700 0.056 0.000 0.746 566 E HN 0.551 nan 8.360 nan 0.000 0.452 567 D N 0.386 120.839 120.400 0.088 0.000 2.084 567 D HA -0.133 4.504 4.640 -0.004 0.000 0.194 567 D C 1.642 178.056 176.300 0.189 0.000 0.990 567 D CA 0.859 54.927 54.000 0.114 0.000 0.826 567 D CB -0.428 40.422 40.800 0.083 0.000 0.971 567 D HN 0.087 nan 8.370 nan 0.000 0.453 568 N N 0.704 119.529 118.700 0.207 0.000 2.149 568 N HA -0.152 4.585 4.740 -0.004 0.000 0.188 568 N C 1.755 177.562 175.510 0.493 0.000 1.019 568 N CA 0.493 53.758 53.050 0.358 0.000 0.857 568 N CB -0.233 38.498 38.487 0.406 0.000 0.997 568 N HN 0.123 nan 8.380 nan 0.000 0.426 569 R N 1.493 122.198 120.500 0.343 0.000 2.073 569 R HA -0.093 4.245 4.340 -0.004 0.000 0.234 569 R C 1.425 177.887 176.300 0.270 0.000 1.134 569 R CA 1.345 57.627 56.100 0.303 0.000 0.952 569 R CB -0.327 30.061 30.300 0.147 0.000 0.850 569 R HN 0.085 nan 8.270 nan 0.000 0.433 570 E N -0.578 119.744 120.200 0.203 0.000 2.153 570 E HA -0.181 4.167 4.350 -0.004 0.000 0.194 570 E C 1.442 178.150 176.600 0.179 0.000 0.988 570 E CA 1.201 57.693 56.400 0.153 0.000 0.811 570 E CB -0.506 29.262 29.700 0.114 0.000 0.746 570 E HN 0.430 nan 8.360 nan 0.000 0.466 571 W N -0.543 120.803 121.300 0.076 0.000 2.379 571 W HA -0.229 4.428 4.660 -0.004 0.000 0.307 571 W C 1.674 178.192 176.519 -0.001 0.000 1.200 571 W CA 1.495 58.847 57.345 0.010 0.000 1.297 571 W CB -0.541 28.895 29.460 -0.039 0.000 1.140 571 W HN 0.098 nan 8.180 nan 0.000 0.507 572 Y N 0.684 121.119 120.300 0.224 0.000 2.242 572 Y HA -0.263 4.285 4.550 -0.004 0.000 0.291 572 Y C 2.682 178.519 175.900 -0.104 0.000 1.137 572 Y CA 2.285 60.389 58.100 0.008 0.000 1.181 572 Y CB -1.151 37.448 38.460 0.232 0.000 0.989 572 Y HN 0.079 nan 8.280 nan 0.000 0.527 573 Q N 0.500 120.382 119.800 0.137 0.000 2.135 573 Q HA -0.157 4.180 4.340 -0.004 0.000 0.204 573 Q C 1.871 177.848 176.000 -0.039 0.000 0.981 573 Q CA 1.908 57.744 55.803 0.056 0.000 0.856 573 Q CB -0.446 28.332 28.738 0.067 0.000 0.902 573 Q HN 0.345 nan 8.270 nan 0.000 0.425 574 S N -1.291 114.335 115.700 -0.123 0.000 2.754 574 S HA 0.161 4.628 4.470 -0.004 0.000 0.223 574 S C 0.108 174.544 174.600 -0.273 0.000 0.951 574 S CA -0.097 57.997 58.200 -0.176 0.000 0.954 574 S CB -0.010 63.082 63.200 -0.181 0.000 0.780 574 S HN 0.210 nan 8.310 nan 0.000 0.509 595 Q N 1.291 121.123 119.800 0.053 0.000 2.230 595 Q HA 0.089 4.426 4.340 -0.004 0.000 0.202 595 Q C 1.778 177.843 176.000 0.107 0.000 0.963 595 Q CA 1.306 57.155 55.803 0.077 0.000 0.866 595 Q CB 0.414 29.194 28.738 0.071 0.000 0.931 595 Q HN 0.221 nan 8.270 nan 0.000 0.452 596 V N 0.133 120.095 119.914 0.080 0.000 2.295 596 V HA -0.258 3.859 4.120 -0.004 0.000 0.246 596 V C 2.153 178.322 176.094 0.124 0.000 1.049 596 V CA 1.972 64.329 62.300 0.096 0.000 1.024 596 V CB -0.597 31.258 31.823 0.053 0.000 0.648 596 V HN 0.319 nan 8.190 nan 0.000 0.447 597 S N -0.136 115.591 115.700 0.046 0.000 2.359 597 S HA -0.269 4.198 4.470 -0.004 0.000 0.224 597 S C 1.917 176.559 174.600 0.070 0.000 1.035 597 S CA 1.845 60.049 58.200 0.007 0.000 1.018 597 S CB -0.387 62.796 63.200 -0.028 0.000 0.876 597 S HN 0.694 nan 8.310 nan 0.000 0.448 598 E N 0.225 120.476 120.200 0.085 0.000 2.110 598 E HA -0.128 4.220 4.350 -0.004 0.000 0.193 598 E C 1.758 178.427 176.600 0.116 0.000 0.988 598 E CA 0.978 57.428 56.400 0.083 0.000 0.804 598 E CB -0.247 29.495 29.700 0.071 0.000 0.745 598 E HN 0.539 nan 8.360 nan 0.000 0.458 599 F N 1.266 121.237 119.950 0.035 0.000 2.095 599 F HA -0.214 4.311 4.527 -0.004 0.000 0.298 599 F C 1.986 177.863 175.800 0.128 0.000 1.104 599 F CA 1.467 59.495 58.000 0.046 0.000 1.232 599 F CB -0.024 39.012 39.000 0.060 0.000 0.987 599 F HN -0.081 nan 8.300 nan 0.000 0.475 600 I N -0.808 119.959 120.570 0.328 0.000 2.315 600 I HA -0.282 3.885 4.170 -0.004 0.000 0.248 600 I C 2.415 178.683 176.117 0.252 0.000 1.117 600 I CA 1.243 62.779 61.300 0.394 0.000 1.404 600 I CB -0.624 37.548 38.000 0.286 0.000 1.071 600 I HN 0.092 nan 8.210 nan 0.000 0.419 601 S N 0.945 116.717 115.700 0.119 0.000 2.345 601 S HA -0.136 4.332 4.470 -0.004 0.000 0.220 601 S C 1.727 176.336 174.600 0.015 0.000 1.031 601 S CA 1.422 59.667 58.200 0.075 0.000 0.996 601 S CB -0.335 62.893 63.200 0.046 0.000 0.882 601 S HN 0.424 nan 8.310 nan 0.000 0.445 602 N N 0.870 119.537 118.700 -0.054 0.000 2.244 602 N HA -0.024 4.713 4.740 -0.004 0.000 0.183 602 N C 1.609 176.986 175.510 -0.221 0.000 1.016 602 N CA 1.338 54.315 53.050 -0.122 0.000 0.866 602 N CB -0.522 37.881 38.487 -0.139 0.000 0.980 602 N HN 0.347 nan 8.380 nan 0.000 0.430 603 T N -1.082 113.256 114.554 -0.361 0.000 3.021 603 T HA 0.171 4.519 4.350 -0.004 0.000 0.245 603 T C 0.931 175.282 174.700 -0.582 0.000 1.028 603 T CA 0.502 62.213 62.100 -0.649 0.000 1.139 603 T CB -0.032 68.079 68.868 -1.262 0.000 0.884 603 T HN 0.125 nan 8.240 nan 0.000 0.457 604 F N 0.731 120.648 119.950 -0.056 0.000 2.678 604 F HA 0.469 4.995 4.527 -0.003 0.000 0.305 604 F C 0.435 176.298 175.800 0.104 0.000 1.090 604 F CA -0.354 57.684 58.000 0.064 0.000 1.272 604 F CB 0.126 39.175 39.000 0.082 0.000 1.060 604 F HN -0.048 nan 8.300 nan 0.000 0.576 605 L N -0.106 121.221 121.223 0.172 0.000 2.344 605 L HA 0.350 4.688 4.340 -0.004 0.000 0.272 605 L C 0.086 176.989 176.870 0.054 0.000 1.035 605 L CA -0.957 53.954 54.840 0.119 0.000 0.807 605 L CB 0.951 43.066 42.059 0.094 0.000 1.237 605 L HN -0.111 nan 8.230 nan 0.000 0.442 606 D N 0.000 120.429 120.400 0.049 0.000 6.856 606 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 606 D CA 0.000 54.014 54.000 0.023 0.000 0.868 606 D CB 0.000 40.815 40.800 0.024 0.000 0.688 606 D HN 0.000 nan 8.370 nan 0.000 0.683