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 3i8v_1_A DATA FIRST_RESID 288 DATA SEQUENCE HMNIPRFGVK TDQEELLAQE LENLNKWGLN IFXVSDYAGG RSLTCIMYMI DATA SEQUENCE FQERDLLKKF RIPVDTMVTY MLTLEDHYHA DVAYHNSLHA ADVLQSTHVL DATA SEQUENCE LATPALDAVF TDLEILAALF AAAIHDVDHP GVSNQFLINT NSELALMYND DATA SEQUENCE ESVLENHHLA VGFKLLQEDN CDIFQNLSKR QRQSLRKMVI DMVLATDMSK DATA SEQUENCE HMTLLADLKT MVETKKVTSS GVLLLDNYSD RIQVLRNMVH CADLSNPTKP DATA SEQUENCE LELYRQWTDR IMAEFFQQGD RERERGMEIS PMCDKHTASV EKSQVGFIDY DATA SEQUENCE IVHPLWETWA DLVHPDAQEI LDTLEDNRDW YYSAI 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 288 H HA 0.000 nan 4.556 nan 0.000 0.296 288 H C 0.000 175.331 175.328 0.004 0.000 0.993 288 H CA 0.000 56.054 56.048 0.010 0.000 1.023 288 H CB 0.000 29.770 29.762 0.012 0.000 1.292 289 M N 1.149 120.649 119.600 -0.166 0.000 2.705 289 M HA 0.458 4.941 4.480 0.006 0.000 0.311 289 M C -1.157 175.091 176.300 -0.087 0.000 1.214 289 M CA -0.459 54.721 55.300 -0.200 0.000 0.920 289 M CB 1.508 33.971 32.600 -0.227 0.000 1.687 289 M HN 0.311 nan 8.290 nan 0.000 0.481 290 N N 1.941 120.591 118.700 -0.084 0.000 2.406 290 N HA 0.276 5.020 4.740 0.006 0.000 0.251 290 N C -0.752 174.714 175.510 -0.072 0.000 1.069 290 N CA -0.536 52.478 53.050 -0.060 0.000 0.947 290 N CB 0.778 39.232 38.487 -0.055 0.000 1.111 290 N HN 0.444 nan 8.380 nan 0.000 0.497 291 I N 4.141 124.673 120.570 -0.063 0.000 2.494 291 I HA 0.123 4.296 4.170 0.006 0.000 0.289 291 I C -1.617 174.424 176.117 -0.128 0.000 1.106 291 I CA -1.950 59.288 61.300 -0.103 0.000 1.369 291 I CB -0.697 37.272 38.000 -0.052 0.000 1.410 291 I HN 0.288 nan 8.210 nan 0.000 0.523 292 P HA 0.180 nan 4.420 nan 0.000 0.270 292 P C 1.087 178.267 177.300 -0.200 0.000 1.223 292 P CA -0.487 62.514 63.100 -0.164 0.000 0.785 292 P CB 0.769 32.384 31.700 -0.142 0.000 0.923 293 R N 0.843 121.200 120.500 -0.238 0.000 2.113 293 R HA -0.166 4.177 4.340 0.006 0.000 0.244 293 R C 0.677 176.820 176.300 -0.261 0.000 1.142 293 R CA 1.795 57.683 56.100 -0.353 0.000 0.953 293 R CB -0.391 29.507 30.300 -0.670 0.000 0.860 293 R HN 0.404 nan 8.270 nan 0.000 0.438 294 F N -0.504 119.465 119.950 0.030 0.000 2.668 294 F HA 0.347 4.878 4.527 0.005 0.000 0.297 294 F C 1.470 177.210 175.800 -0.100 0.000 1.124 294 F CA 0.277 58.331 58.000 0.090 0.000 1.353 294 F CB 0.696 39.742 39.000 0.078 0.000 0.992 294 F HN 0.391 nan 8.300 nan 0.000 0.524 295 G N 0.146 108.670 108.800 -0.459 0.000 2.284 295 G HA2 -0.234 3.729 3.960 0.006 0.000 0.247 295 G HA3 -0.234 3.729 3.960 0.006 0.000 0.247 295 G C 0.104 174.799 174.900 -0.342 0.000 1.012 295 G CA 0.200 44.768 45.100 -0.886 0.000 0.618 295 G HN 0.645 nan 8.290 nan 0.000 0.521 296 V N -2.778 117.054 119.914 -0.137 0.000 3.007 296 V HA 0.811 4.935 4.120 0.006 0.000 0.311 296 V C 0.260 176.337 176.094 -0.027 0.000 1.120 296 V CA -0.973 61.288 62.300 -0.066 0.000 0.980 296 V CB 1.868 33.680 31.823 -0.018 0.000 1.033 296 V HN 0.458 nan 8.190 nan 0.000 0.429 297 K N 1.277 121.660 120.400 -0.028 0.000 2.448 297 K HA 0.451 4.774 4.320 0.006 0.000 0.278 297 K C -0.396 176.216 176.600 0.021 0.000 1.009 297 K CA 0.519 56.798 56.287 -0.013 0.000 0.995 297 K CB 0.589 33.077 32.500 -0.020 0.000 0.917 297 K HN 1.113 nan 8.250 nan 0.000 0.481 298 T N 2.512 117.086 114.554 0.032 0.000 3.105 298 T HA 0.179 4.533 4.350 0.006 0.000 0.321 298 T C -0.828 173.897 174.700 0.041 0.000 1.135 298 T CA -0.819 61.318 62.100 0.061 0.000 1.053 298 T CB 1.018 69.959 68.868 0.123 0.000 1.133 298 T HN 0.582 nan 8.240 nan 0.000 0.463 299 D N 3.316 123.738 120.400 0.038 0.000 2.342 299 D HA 0.159 4.802 4.640 0.006 0.000 0.221 299 D C 0.456 176.764 176.300 0.013 0.000 1.101 299 D CA 0.318 54.331 54.000 0.021 0.000 0.837 299 D CB 0.721 41.531 40.800 0.016 0.000 0.938 299 D HN 0.627 nan 8.370 nan 0.000 0.508 300 Q N 0.228 120.042 119.800 0.022 0.000 2.366 300 Q HA 0.109 4.452 4.340 0.006 0.000 0.356 300 Q C 0.813 176.796 176.000 -0.028 0.000 0.866 300 Q CA -0.091 55.688 55.803 -0.039 0.000 1.109 300 Q CB 1.151 29.854 28.738 -0.057 0.000 1.361 300 Q HN 0.153 nan 8.270 nan 0.000 0.404 301 E N 1.259 121.484 120.200 0.042 0.000 2.118 301 E HA -0.229 4.124 4.350 0.006 0.000 0.195 301 E C 1.184 177.883 176.600 0.164 0.000 0.992 301 E CA 1.211 57.702 56.400 0.152 0.000 0.804 301 E CB 0.498 30.260 29.700 0.104 0.000 0.741 301 E HN 0.280 nan 8.360 nan 0.000 0.458 302 E N 0.385 120.607 120.200 0.038 0.000 2.107 302 E HA -0.105 4.249 4.350 0.006 0.000 0.191 302 E C 2.282 178.839 176.600 -0.072 0.000 0.982 302 E CA 0.499 56.908 56.400 0.016 0.000 0.809 302 E CB -0.165 29.527 29.700 -0.012 0.000 0.756 302 E HN 0.380 nan 8.360 nan 0.000 0.459 303 L N 0.415 121.505 121.223 -0.222 0.000 2.083 303 L HA -0.170 4.173 4.340 0.006 0.000 0.209 303 L C 2.457 179.139 176.870 -0.312 0.000 1.083 303 L CA 0.482 55.048 54.840 -0.457 0.000 0.752 303 L CB -0.321 41.100 42.059 -1.064 0.000 0.899 303 L HN 0.146 nan 8.230 nan 0.000 0.433 304 L N 0.090 121.217 121.223 -0.159 0.000 2.056 304 L HA -0.076 4.267 4.340 0.006 0.000 0.207 304 L C 2.628 179.358 176.870 -0.233 0.000 1.078 304 L CA 1.936 56.759 54.840 -0.028 0.000 0.749 304 L CB -0.761 41.318 42.059 0.034 0.000 0.901 304 L HN 0.121 nan 8.230 nan 0.000 0.433 305 A N -0.980 121.731 122.820 -0.181 0.000 1.940 305 A HA -0.298 4.025 4.320 0.006 0.000 0.219 305 A C 2.320 179.845 177.584 -0.099 0.000 1.176 305 A CA 1.940 53.867 52.037 -0.182 0.000 0.631 305 A CB -0.683 18.449 19.000 0.220 0.000 0.814 305 A HN 0.671 nan 8.150 nan 0.000 0.446 306 Q N -0.877 118.894 119.800 -0.048 0.000 2.016 306 Q HA -0.201 4.142 4.340 0.006 0.000 0.200 306 Q C 1.949 177.944 176.000 -0.009 0.000 0.978 306 Q CA 1.500 57.294 55.803 -0.016 0.000 0.833 306 Q CB -0.158 28.573 28.738 -0.012 0.000 0.895 306 Q HN 0.559 nan 8.270 nan 0.000 0.427 307 E N 0.577 120.783 120.200 0.009 0.000 2.118 307 E HA -0.175 4.178 4.350 0.006 0.000 0.195 307 E C 2.026 178.605 176.600 -0.035 0.000 0.992 307 E CA 0.937 57.349 56.400 0.020 0.000 0.804 307 E CB -0.192 29.554 29.700 0.077 0.000 0.741 307 E HN 0.449 nan 8.360 nan 0.000 0.458 308 L N 0.656 121.810 121.223 -0.114 0.000 2.362 308 L HA -0.119 4.225 4.340 0.006 0.000 0.219 308 L C 2.079 178.916 176.870 -0.055 0.000 1.134 308 L CA 0.591 55.348 54.840 -0.138 0.000 0.807 308 L CB -0.258 41.600 42.059 -0.335 0.000 0.927 308 L HN 0.091 nan 8.230 nan 0.000 0.447 309 E N 0.235 120.418 120.200 -0.028 0.000 2.204 309 E HA -0.175 4.178 4.350 0.006 0.000 0.195 309 E C 1.145 177.763 176.600 0.030 0.000 0.990 309 E CA 0.786 57.194 56.400 0.014 0.000 0.821 309 E CB -0.055 29.657 29.700 0.020 0.000 0.750 309 E HN 0.515 nan 8.360 nan 0.000 0.477 310 N N 0.903 119.618 118.700 0.026 0.000 2.449 310 N HA -0.047 4.697 4.740 0.006 0.000 0.191 310 N C 1.498 177.045 175.510 0.062 0.000 1.161 310 N CA 0.075 53.151 53.050 0.044 0.000 0.863 310 N CB 0.199 38.708 38.487 0.036 0.000 0.980 310 N HN 0.121 nan 8.380 nan 0.000 0.458 311 L N 1.468 122.729 121.223 0.062 0.000 2.064 311 L HA -0.196 4.148 4.340 0.006 0.000 0.216 311 L C 0.898 177.890 176.870 0.204 0.000 1.077 311 L CA 1.800 56.700 54.840 0.100 0.000 0.766 311 L CB -0.396 41.713 42.059 0.083 0.000 0.890 311 L HN 0.105 nan 8.230 nan 0.000 0.435 312 N N -0.223 118.587 118.700 0.184 0.000 2.313 312 N HA 0.088 4.832 4.740 0.006 0.000 0.207 312 N C -0.397 175.178 175.510 0.108 0.000 1.141 312 N CA 0.287 53.432 53.050 0.157 0.000 0.830 312 N CB 0.165 38.725 38.487 0.123 0.000 1.008 312 N HN 0.478 nan 8.380 nan 0.000 0.481 313 K N -0.961 119.519 120.400 0.133 0.000 2.318 313 K HA 0.174 4.497 4.320 0.006 0.000 0.249 313 K C 0.167 176.898 176.600 0.219 0.000 0.942 313 K CA -0.802 55.579 56.287 0.158 0.000 0.808 313 K CB 2.035 34.605 32.500 0.117 0.000 1.189 313 K HN 0.002 nan 8.250 nan 0.000 0.428 314 W N 1.849 123.154 121.300 0.009 0.000 2.374 314 W HA -0.110 4.553 4.660 0.005 0.000 0.288 314 W C 1.086 177.612 176.519 0.012 0.000 1.218 314 W CA 1.815 59.161 57.345 0.001 0.000 1.245 314 W CB 0.314 29.761 29.460 -0.023 0.000 1.126 314 W HN 0.892 nan 8.180 nan 0.000 0.545 315 G N 0.768 109.659 108.800 0.152 0.000 2.920 315 G HA2 -0.059 3.904 3.960 0.006 0.000 0.208 315 G HA3 -0.059 3.904 3.960 0.006 0.000 0.208 315 G C 0.604 175.518 174.900 0.023 0.000 1.159 315 G CA -0.449 44.691 45.100 0.067 0.000 0.784 315 G HN 0.015 nan 8.290 nan 0.000 0.535 316 L N 1.346 122.575 121.223 0.010 0.000 2.615 316 L HA 0.040 4.384 4.340 0.006 0.000 0.284 316 L C -0.685 176.174 176.870 -0.019 0.000 1.237 316 L CA 0.554 55.391 54.840 -0.005 0.000 0.905 316 L CB 0.366 42.418 42.059 -0.011 0.000 1.149 316 L HN 0.044 nan 8.230 nan 0.000 0.499 317 N N 5.111 123.809 118.700 -0.004 0.000 2.589 317 N HA 0.040 4.783 4.740 0.006 0.000 0.232 317 N C 0.802 176.294 175.510 -0.030 0.000 1.015 317 N CA -0.309 52.752 53.050 0.018 0.000 0.931 317 N CB 0.644 39.147 38.487 0.026 0.000 1.150 317 N HN 0.725 nan 8.380 nan 0.000 0.512 318 I N 3.816 124.333 120.570 -0.088 0.000 2.454 318 I HA -0.002 4.171 4.170 0.006 0.000 0.254 318 I C 0.359 176.311 176.117 -0.276 0.000 1.156 318 I CA 0.776 61.957 61.300 -0.199 0.000 1.433 318 I CB -0.171 37.683 38.000 -0.243 0.000 1.082 318 I HN 0.320 nan 8.210 nan 0.000 0.432 322 S N 0.673 116.274 115.700 -0.165 0.000 2.359 322 S HA -0.286 4.187 4.470 0.006 0.000 0.223 322 S C 1.550 176.074 174.600 -0.127 0.000 1.039 322 S CA 2.746 60.864 58.200 -0.137 0.000 1.042 322 S CB -0.361 62.748 63.200 -0.151 0.000 0.915 322 S HN 0.669 nan 8.310 nan 0.000 0.439 323 D N -0.132 120.135 120.400 -0.221 0.000 2.123 323 D HA -0.095 4.549 4.640 0.006 0.000 0.196 323 D C 1.485 177.762 176.300 -0.038 0.000 0.992 323 D CA 1.419 55.296 54.000 -0.205 0.000 0.833 323 D CB -0.391 40.176 40.800 -0.387 0.000 0.954 323 D HN 0.695 nan 8.370 nan 0.000 0.455 324 Y N -0.520 119.770 120.300 -0.016 0.000 2.511 324 Y HA 0.300 4.853 4.550 0.005 0.000 0.279 324 Y C 1.705 177.606 175.900 0.003 0.000 1.157 324 Y CA -0.079 58.017 58.100 -0.008 0.000 1.300 324 Y CB 0.486 38.937 38.460 -0.016 0.000 1.052 324 Y HN -0.106 nan 8.280 nan 0.000 0.529 325 A N 0.067 122.953 122.820 0.110 0.000 2.574 325 A HA 0.470 4.793 4.320 0.006 0.000 0.283 325 A C 1.583 179.188 177.584 0.035 0.000 1.270 325 A CA 0.333 52.412 52.037 0.070 0.000 0.945 325 A CB -0.815 18.208 19.000 0.038 0.000 1.127 325 A HN 0.445 nan 8.150 nan 0.000 0.522 326 G N -0.985 107.837 108.800 0.038 0.000 2.283 326 G HA2 0.087 4.050 3.960 0.006 0.000 0.280 326 G HA3 0.087 4.050 3.960 0.006 0.000 0.280 326 G C 1.482 176.378 174.900 -0.006 0.000 1.029 326 G CA 0.987 46.097 45.100 0.016 0.000 0.840 326 G HN 2.156 nan 8.290 nan 0.000 0.505 327 G N -1.614 107.173 108.800 -0.022 0.000 2.176 327 G HA2 -0.273 3.690 3.960 0.006 0.000 0.253 327 G HA3 -0.273 3.690 3.960 0.006 0.000 0.253 327 G C 0.703 175.577 174.900 -0.044 0.000 0.979 327 G CA 0.669 45.746 45.100 -0.038 0.000 0.641 327 G HN 0.940 nan 8.290 nan 0.000 0.530 328 R N 1.350 121.830 120.500 -0.035 0.000 4.141 328 R HA 0.332 4.675 4.340 0.006 0.000 0.281 328 R C 2.011 178.282 176.300 -0.048 0.000 1.608 328 R CA 0.654 56.731 56.100 -0.038 0.000 1.426 328 R CB -0.073 30.213 30.300 -0.024 0.000 1.432 328 R HN 0.621 nan 8.270 nan 0.000 0.708 329 S N -0.261 115.393 115.700 -0.077 0.000 2.370 329 S HA -0.192 4.282 4.470 0.006 0.000 0.226 329 S C 1.837 176.381 174.600 -0.093 0.000 1.033 329 S CA 0.803 58.946 58.200 -0.095 0.000 1.011 329 S CB -0.132 62.983 63.200 -0.142 0.000 0.852 329 S HN 0.356 nan 8.310 nan 0.000 0.457 330 L N 2.140 123.293 121.223 -0.117 0.000 2.027 330 L HA 0.016 4.359 4.340 0.006 0.000 0.206 330 L C 2.498 179.335 176.870 -0.055 0.000 1.074 330 L CA 2.228 56.997 54.840 -0.119 0.000 0.745 330 L CB -1.442 40.507 42.059 -0.184 0.000 0.898 330 L HN 0.331 nan 8.230 nan 0.000 0.433 331 T N -1.254 113.277 114.554 -0.039 0.000 2.708 331 T HA -0.258 4.096 4.350 0.006 0.000 0.266 331 T C 2.043 176.766 174.700 0.039 0.000 1.037 331 T CA 1.534 63.630 62.100 -0.006 0.000 1.146 331 T CB -0.948 67.907 68.868 -0.021 0.000 0.865 331 T HN 0.609 nan 8.240 nan 0.000 0.435 332 C N 0.858 120.175 119.300 0.029 0.000 2.413 332 C HA -0.086 4.378 4.460 0.006 0.000 0.278 332 C C 2.555 177.612 174.990 0.112 0.000 1.224 332 C CA 0.553 59.620 59.018 0.081 0.000 1.732 332 C CB -1.313 26.454 27.740 0.045 0.000 2.050 332 C HN 0.508 nan 8.230 nan 0.000 0.463 333 I N 0.410 121.002 120.570 0.036 0.000 2.226 333 I HA -0.181 3.993 4.170 0.006 0.000 0.245 333 I C 2.515 178.661 176.117 0.048 0.000 1.100 333 I CA 1.856 63.166 61.300 0.018 0.000 1.374 333 I CB -0.471 37.509 38.000 -0.033 0.000 1.057 333 I HN 0.438 nan 8.210 nan 0.000 0.413 334 M N -1.430 118.202 119.600 0.054 0.000 2.117 334 M HA -0.286 4.197 4.480 0.006 0.000 0.262 334 M C 2.329 178.696 176.300 0.112 0.000 1.065 334 M CA 1.847 57.188 55.300 0.069 0.000 1.114 334 M CB -0.399 32.190 32.600 -0.018 0.000 1.361 334 M HN 0.335 nan 8.290 nan 0.000 0.408 335 Y N 0.806 121.107 120.300 0.001 0.000 2.081 335 Y HA -0.337 4.216 4.550 0.005 0.000 0.280 335 Y C 2.065 178.035 175.900 0.117 0.000 1.163 335 Y CA 2.102 60.230 58.100 0.047 0.000 1.135 335 Y CB -0.233 38.256 38.460 0.049 0.000 0.970 335 Y HN 0.218 nan 8.280 nan 0.000 0.498 336 M N -0.236 119.443 119.600 0.132 0.000 2.159 336 M HA -0.187 4.296 4.480 0.006 0.000 0.263 336 M C 2.316 178.590 176.300 -0.043 0.000 1.063 336 M CA 1.495 56.815 55.300 0.034 0.000 1.110 336 M CB -1.209 31.448 32.600 0.094 0.000 1.374 336 M HN 0.398 nan 8.290 nan 0.000 0.411 337 I N -1.002 119.546 120.570 -0.036 0.000 2.252 337 I HA -0.279 3.894 4.170 0.006 0.000 0.245 337 I C 2.119 178.232 176.117 -0.007 0.000 1.102 337 I CA 1.061 62.267 61.300 -0.157 0.000 1.385 337 I CB -0.377 37.508 38.000 -0.190 0.000 1.064 337 I HN 0.045 nan 8.210 nan 0.000 0.414 338 F N 0.905 120.782 119.950 -0.121 0.000 2.186 338 F HA -0.175 4.354 4.527 0.003 0.000 0.299 338 F C 2.695 178.431 175.800 -0.106 0.000 1.090 338 F CA 1.146 59.104 58.000 -0.070 0.000 1.307 338 F CB -0.541 38.440 39.000 -0.032 0.000 1.019 338 F HN 0.075 nan 8.300 nan 0.000 0.489 339 Q N 0.008 119.774 119.800 -0.055 0.000 2.046 339 Q HA -0.223 4.120 4.340 0.006 0.000 0.200 339 Q C 2.189 178.166 176.000 -0.040 0.000 0.975 339 Q CA 1.553 57.290 55.803 -0.110 0.000 0.836 339 Q CB -0.674 27.921 28.738 -0.239 0.000 0.896 339 Q HN 0.360 nan 8.270 nan 0.000 0.428 340 E N 1.188 121.369 120.200 -0.032 0.000 2.097 340 E HA -0.175 4.179 4.350 0.006 0.000 0.196 340 E C 1.336 177.952 176.600 0.027 0.000 1.000 340 E CA 1.381 57.788 56.400 0.011 0.000 0.804 340 E CB 0.034 29.743 29.700 0.015 0.000 0.740 340 E HN 0.190 nan 8.360 nan 0.000 0.454 341 R N -0.225 120.273 120.500 -0.003 0.000 2.359 341 R HA 0.085 4.428 4.340 0.006 0.000 0.231 341 R C 0.024 176.314 176.300 -0.015 0.000 0.913 341 R CA 0.599 56.700 56.100 0.002 0.000 1.075 341 R CB 0.189 30.474 30.300 -0.025 0.000 1.087 341 R HN 0.095 nan 8.270 nan 0.000 0.515 342 D N 0.265 120.658 120.400 -0.011 0.000 2.837 342 D HA -0.182 4.461 4.640 0.006 0.000 0.230 342 D C 0.440 176.745 176.300 0.009 0.000 1.152 342 D CA 0.464 54.463 54.000 -0.001 0.000 0.736 342 D CB -0.944 39.854 40.800 -0.004 0.000 1.084 342 D HN 0.264 nan 8.370 nan 0.000 0.429 343 L N -0.509 120.716 121.223 0.003 0.000 2.217 343 L HA -0.067 4.276 4.340 0.006 0.000 0.211 343 L C 2.462 179.470 176.870 0.230 0.000 1.107 343 L CA 0.565 55.448 54.840 0.072 0.000 0.783 343 L CB -0.279 41.641 42.059 -0.232 0.000 0.919 343 L HN 0.285 nan 8.230 nan 0.000 0.442 344 L N -0.380 120.969 121.223 0.211 0.000 2.017 344 L HA -0.221 4.122 4.340 0.006 0.000 0.208 344 L C 2.548 179.501 176.870 0.138 0.000 1.073 344 L CA 1.488 56.452 54.840 0.206 0.000 0.745 344 L CB -0.556 41.599 42.059 0.159 0.000 0.894 344 L HN 0.182 nan 8.230 nan 0.000 0.432 345 K N 0.323 120.769 120.400 0.077 0.000 2.062 345 K HA -0.119 4.205 4.320 0.006 0.000 0.205 345 K C 2.159 178.748 176.600 -0.020 0.000 1.051 345 K CA 1.101 57.406 56.287 0.030 0.000 0.941 345 K CB -0.015 32.491 32.500 0.010 0.000 0.719 345 K HN 0.200 nan 8.250 nan 0.000 0.440 346 K N -0.336 120.021 120.400 -0.071 0.000 2.147 346 K HA -0.109 4.215 4.320 0.006 0.000 0.205 346 K C 0.915 177.222 176.600 -0.488 0.000 1.049 346 K CA 1.184 57.289 56.287 -0.303 0.000 0.936 346 K CB 0.050 32.312 32.500 -0.398 0.000 0.722 346 K HN 0.086 nan 8.250 nan 0.000 0.446 347 F N 0.087 120.067 119.950 0.050 0.000 2.724 347 F HA 0.284 4.813 4.527 0.004 0.000 0.310 347 F C -0.299 175.542 175.800 0.068 0.000 1.107 347 F CA -0.584 57.456 58.000 0.067 0.000 1.218 347 F CB 0.437 39.499 39.000 0.103 0.000 1.042 347 F HN -0.192 nan 8.300 nan 0.000 0.540 348 R N 1.027 121.624 120.500 0.161 0.000 3.267 348 R HA -0.181 4.162 4.340 0.006 0.000 0.254 348 R C -0.807 175.570 176.300 0.128 0.000 0.993 348 R CA 0.335 56.504 56.100 0.115 0.000 0.670 348 R CB -2.396 27.955 30.300 0.085 0.000 1.125 348 R HN 0.294 nan 8.270 nan 0.000 0.434 349 I N 1.506 122.166 120.570 0.149 0.000 2.297 349 I HA 0.232 4.405 4.170 0.006 0.000 0.291 349 I C -1.805 174.370 176.117 0.096 0.000 1.033 349 I CA -2.382 58.990 61.300 0.120 0.000 1.253 349 I CB 1.108 39.199 38.000 0.151 0.000 1.396 349 I HN -0.182 nan 8.210 nan 0.000 0.476 350 P HA -0.026 nan 4.420 nan 0.000 0.267 350 P C 1.147 178.498 177.300 0.085 0.000 1.205 350 P CA -0.238 62.905 63.100 0.072 0.000 0.765 350 P CB 0.686 32.419 31.700 0.056 0.000 0.828 351 V N 1.648 121.625 119.914 0.106 0.000 2.287 351 V HA -0.282 3.841 4.120 0.006 0.000 0.248 351 V C 1.819 177.985 176.094 0.120 0.000 1.053 351 V CA 2.293 64.678 62.300 0.142 0.000 1.027 351 V CB -1.474 30.455 31.823 0.176 0.000 0.646 351 V HN 0.532 nan 8.190 nan 0.000 0.447 352 D N 0.628 121.088 120.400 0.099 0.000 2.149 352 D HA -0.207 4.436 4.640 0.006 0.000 0.198 352 D C 1.951 178.305 176.300 0.091 0.000 0.990 352 D CA 2.156 56.213 54.000 0.094 0.000 0.839 352 D CB -0.947 39.929 40.800 0.126 0.000 0.948 352 D HN 0.499 nan 8.370 nan 0.000 0.460 353 T N 0.523 115.124 114.554 0.078 0.000 2.746 353 T HA -0.144 4.209 4.350 0.006 0.000 0.267 353 T C 1.899 176.634 174.700 0.059 0.000 1.039 353 T CA 1.563 63.699 62.100 0.060 0.000 1.142 353 T CB -0.285 68.599 68.868 0.027 0.000 0.866 353 T HN 0.073 nan 8.240 nan 0.000 0.444 354 M N 1.240 120.869 119.600 0.049 0.000 2.067 354 M HA -0.052 4.432 4.480 0.006 0.000 0.260 354 M C 2.168 178.513 176.300 0.075 0.000 1.069 354 M CA 1.441 56.758 55.300 0.027 0.000 1.117 354 M CB -0.664 31.954 32.600 0.030 0.000 1.334 354 M HN 0.052 nan 8.290 nan 0.000 0.407 355 V N -0.216 119.748 119.914 0.082 0.000 2.287 355 V HA -0.306 3.817 4.120 0.006 0.000 0.248 355 V C 2.225 178.344 176.094 0.042 0.000 1.053 355 V CA 2.349 64.677 62.300 0.047 0.000 1.027 355 V CB -1.453 30.370 31.823 0.000 0.000 0.646 355 V HN 0.583 nan 8.190 nan 0.000 0.447 356 T N -0.896 113.695 114.554 0.063 0.000 2.708 356 T HA -0.261 4.092 4.350 0.006 0.000 0.266 356 T C 1.759 176.495 174.700 0.060 0.000 1.037 356 T CA 2.173 64.309 62.100 0.060 0.000 1.146 356 T CB -0.447 68.472 68.868 0.084 0.000 0.865 356 T HN 0.569 nan 8.240 nan 0.000 0.435 357 Y N 1.516 121.808 120.300 -0.013 0.000 2.165 357 Y HA -0.160 4.394 4.550 0.007 0.000 0.286 357 Y C 2.361 178.254 175.900 -0.011 0.000 1.155 357 Y CA 1.403 59.492 58.100 -0.020 0.000 1.164 357 Y CB -0.391 38.035 38.460 -0.057 0.000 0.978 357 Y HN 0.128 nan 8.280 nan 0.000 0.513 358 M N -0.679 118.951 119.600 0.049 0.000 2.132 358 M HA -0.214 4.269 4.480 0.006 0.000 0.263 358 M C 2.138 178.389 176.300 -0.083 0.000 1.065 358 M CA 1.667 56.958 55.300 -0.016 0.000 1.122 358 M CB -0.442 32.174 32.600 0.027 0.000 1.365 358 M HN 0.299 nan 8.290 nan 0.000 0.411 359 L N -0.668 120.523 121.223 -0.054 0.000 2.083 359 L HA -0.193 4.150 4.340 0.006 0.000 0.209 359 L C 2.491 179.334 176.870 -0.044 0.000 1.083 359 L CA 1.269 56.085 54.840 -0.041 0.000 0.752 359 L CB -1.020 41.024 42.059 -0.026 0.000 0.899 359 L HN 0.318 nan 8.230 nan 0.000 0.433 360 T N 0.125 114.625 114.554 -0.090 0.000 2.737 360 T HA -0.189 4.165 4.350 0.006 0.000 0.265 360 T C 1.825 176.485 174.700 -0.065 0.000 1.038 360 T CA 1.382 63.443 62.100 -0.066 0.000 1.144 360 T CB -0.276 68.509 68.868 -0.139 0.000 0.866 360 T HN 0.138 nan 8.240 nan 0.000 0.434 361 L N 1.470 122.509 121.223 -0.307 0.000 2.017 361 L HA -0.054 4.290 4.340 0.006 0.000 0.208 361 L C 2.475 179.395 176.870 0.083 0.000 1.073 361 L CA 2.058 56.756 54.840 -0.236 0.000 0.745 361 L CB -0.658 41.171 42.059 -0.382 0.000 0.894 361 L HN 0.289 nan 8.230 nan 0.000 0.432 362 E N -0.961 119.280 120.200 0.068 0.000 2.110 362 E HA -0.248 4.106 4.350 0.006 0.000 0.193 362 E C 1.573 178.269 176.600 0.161 0.000 0.988 362 E CA 1.418 57.897 56.400 0.132 0.000 0.804 362 E CB -0.105 29.599 29.700 0.007 0.000 0.745 362 E HN 0.539 nan 8.360 nan 0.000 0.458 363 D N -0.571 119.885 120.400 0.093 0.000 2.310 363 D HA -0.107 4.537 4.640 0.006 0.000 0.212 363 D C 0.894 177.185 176.300 -0.015 0.000 0.965 363 D CA 0.846 54.867 54.000 0.034 0.000 0.879 363 D CB -0.091 40.702 40.800 -0.013 0.000 0.921 363 D HN 0.378 nan 8.370 nan 0.000 0.510 364 H N -1.659 117.431 119.070 0.035 0.000 2.539 364 H HA 0.123 4.682 4.556 0.006 0.000 0.269 364 H C -0.314 175.031 175.328 0.028 0.000 0.980 364 H CA -0.003 56.051 56.048 0.010 0.000 1.152 364 H CB -0.002 29.714 29.762 -0.077 0.000 1.407 364 H HN 0.086 nan 8.280 nan 0.000 0.564 365 Y N 0.733 121.119 120.300 0.144 0.000 2.304 365 Y HA 0.125 4.678 4.550 0.005 0.000 0.328 365 Y C 0.595 176.628 175.900 0.222 0.000 1.123 365 Y CA -0.373 57.818 58.100 0.151 0.000 1.218 365 Y CB 0.491 38.981 38.460 0.049 0.000 1.207 365 Y HN 0.238 nan 8.280 nan 0.000 0.495 366 H N 1.879 121.049 119.070 0.166 0.000 2.646 366 H HA 0.244 4.803 4.556 0.005 0.000 0.325 366 H C 0.381 175.767 175.328 0.097 0.000 1.075 366 H CA -0.066 56.041 56.048 0.099 0.000 1.421 366 H CB 1.506 31.325 29.762 0.095 0.000 1.461 366 H HN 0.956 nan 8.280 nan 0.000 0.525 367 A N 3.070 125.982 122.820 0.153 0.000 2.014 367 A HA -0.158 4.166 4.320 0.006 0.000 0.218 367 A C 1.585 179.222 177.584 0.088 0.000 1.163 367 A CA 1.229 53.322 52.037 0.093 0.000 0.652 367 A CB -0.088 18.937 19.000 0.041 0.000 0.808 367 A HN 0.825 nan 8.150 nan 0.000 0.449 368 D N -0.571 119.890 120.400 0.101 0.000 2.319 368 D HA 0.107 4.750 4.640 0.006 0.000 0.230 368 D C -0.071 176.295 176.300 0.111 0.000 1.094 368 D CA 0.006 54.058 54.000 0.086 0.000 0.856 368 D CB -0.315 40.526 40.800 0.068 0.000 0.915 368 D HN 0.100 nan 8.370 nan 0.000 0.517 369 V N 1.159 121.158 119.914 0.141 0.000 2.370 369 V HA 0.434 4.558 4.120 0.006 0.000 0.279 369 V C 1.353 177.510 176.094 0.105 0.000 1.029 369 V CA -0.287 62.094 62.300 0.136 0.000 0.870 369 V CB 1.232 33.155 31.823 0.166 0.000 0.984 369 V HN 0.226 nan 8.190 nan 0.000 0.451 370 A N 4.289 127.164 122.820 0.091 0.000 1.969 370 A HA -0.136 4.188 4.320 0.006 0.000 0.218 370 A C 1.705 179.343 177.584 0.090 0.000 1.169 370 A CA 1.728 53.809 52.037 0.074 0.000 0.635 370 A CB -0.219 18.815 19.000 0.056 0.000 0.810 370 A HN 0.929 nan 8.150 nan 0.000 0.445 371 Y N -1.273 118.977 120.300 -0.083 0.000 2.576 371 Y HA 0.217 4.771 4.550 0.006 0.000 0.282 371 Y C 0.860 176.601 175.900 -0.264 0.000 1.139 371 Y CA 0.381 58.365 58.100 -0.193 0.000 1.265 371 Y CB 0.301 38.517 38.460 -0.406 0.000 1.376 371 Y HN 0.347 nan 8.280 nan 0.000 0.511 372 H N 2.159 121.232 119.070 0.005 0.000 2.983 372 H HA 0.174 4.733 4.556 0.005 0.000 0.222 372 H C -0.725 174.642 175.328 0.066 0.000 1.828 372 H CA -0.204 55.792 56.048 -0.087 0.000 1.309 372 H CB -0.967 28.558 29.762 -0.394 0.000 1.644 372 H HN 0.412 nan 8.280 nan 0.000 0.561 373 N N -1.558 117.201 118.700 0.099 0.000 2.741 373 N HA 0.083 4.826 4.740 0.006 0.000 0.310 373 N C 1.185 176.618 175.510 -0.129 0.000 1.295 373 N CA -0.363 52.761 53.050 0.123 0.000 0.893 373 N CB 0.468 38.995 38.487 0.067 0.000 1.247 373 N HN 0.069 nan 8.380 nan 0.000 0.596 374 S N -0.992 114.559 115.700 -0.248 0.000 2.442 374 S HA -0.142 4.331 4.470 0.006 0.000 0.236 374 S C 1.561 175.909 174.600 -0.419 0.000 1.007 374 S CA 0.456 58.279 58.200 -0.628 0.000 0.965 374 S CB -0.548 62.438 63.200 -0.357 0.000 0.773 374 S HN 0.480 nan 8.310 nan 0.000 0.504 375 L N 1.989 123.069 121.223 -0.240 0.000 2.046 375 L HA -0.059 4.285 4.340 0.006 0.000 0.208 375 L C 2.438 179.210 176.870 -0.163 0.000 1.077 375 L CA 2.334 57.059 54.840 -0.191 0.000 0.747 375 L CB -1.234 40.728 42.059 -0.162 0.000 0.896 375 L HN 0.558 nan 8.230 nan 0.000 0.432 376 H N -0.558 118.329 119.070 -0.305 0.000 2.353 376 H HA -0.061 4.498 4.556 0.006 0.000 0.300 376 H C 2.019 177.147 175.328 -0.333 0.000 1.090 376 H CA 1.773 57.541 56.048 -0.467 0.000 1.327 376 H CB -0.159 29.214 29.762 -0.647 0.000 1.383 376 H HN 0.386 nan 8.280 nan 0.000 0.508 377 A N 1.092 123.592 122.820 -0.533 0.000 1.877 377 A HA -0.061 4.262 4.320 0.006 0.000 0.216 377 A C 2.687 180.062 177.584 -0.347 0.000 1.186 377 A CA 1.886 53.641 52.037 -0.470 0.000 0.620 377 A CB -1.474 17.114 19.000 -0.686 0.000 0.822 377 A HN 0.643 nan 8.150 nan 0.000 0.443 378 A N 0.076 122.699 122.820 -0.328 0.000 1.892 378 A HA -0.271 4.052 4.320 0.006 0.000 0.218 378 A C 1.870 179.324 177.584 -0.216 0.000 1.188 378 A CA 2.410 54.312 52.037 -0.225 0.000 0.631 378 A CB -0.864 18.015 19.000 -0.202 0.000 0.822 378 A HN 0.550 nan 8.150 nan 0.000 0.447 379 D N -0.525 119.715 120.400 -0.267 0.000 2.116 379 D HA -0.137 4.506 4.640 0.006 0.000 0.193 379 D C 1.804 177.913 176.300 -0.318 0.000 0.998 379 D CA 1.779 55.608 54.000 -0.285 0.000 0.836 379 D CB -0.199 40.374 40.800 -0.378 0.000 0.951 379 D HN 0.157 nan 8.370 nan 0.000 0.449 380 V N 0.818 120.498 119.914 -0.389 0.000 2.427 380 V HA -0.155 3.968 4.120 0.006 0.000 0.248 380 V C 2.597 178.566 176.094 -0.208 0.000 1.051 380 V CA 1.126 63.218 62.300 -0.346 0.000 1.048 380 V CB -0.476 31.051 31.823 -0.493 0.000 0.666 380 V HN 0.365 nan 8.190 nan 0.000 0.456 381 L N -0.040 121.090 121.223 -0.156 0.000 2.012 381 L HA -0.228 4.116 4.340 0.006 0.000 0.210 381 L C 2.689 179.564 176.870 0.008 0.000 1.073 381 L CA 2.109 56.919 54.840 -0.050 0.000 0.748 381 L CB -0.476 41.563 42.059 -0.034 0.000 0.891 381 L HN 0.398 nan 8.230 nan 0.000 0.431 382 Q N -0.364 119.418 119.800 -0.029 0.000 2.119 382 Q HA -0.171 4.172 4.340 0.006 0.000 0.201 382 Q C 2.121 178.159 176.000 0.064 0.000 0.972 382 Q CA 2.050 57.877 55.803 0.040 0.000 0.847 382 Q CB 0.083 28.806 28.738 -0.024 0.000 0.903 382 Q HN 0.540 nan 8.270 nan 0.000 0.433 383 S N 0.143 115.802 115.700 -0.067 0.000 2.356 383 S HA -0.116 4.357 4.470 0.006 0.000 0.223 383 S C 2.004 176.711 174.600 0.179 0.000 1.032 383 S CA 1.705 59.883 58.200 -0.036 0.000 1.005 383 S CB -0.482 62.585 63.200 -0.220 0.000 0.867 383 S HN 0.477 nan 8.310 nan 0.000 0.449 384 T N 1.013 115.611 114.554 0.073 0.000 2.684 384 T HA -0.190 4.163 4.350 0.006 0.000 0.267 384 T C 1.733 176.508 174.700 0.126 0.000 1.036 384 T CA 1.899 64.037 62.100 0.063 0.000 1.148 384 T CB -0.623 68.245 68.868 0.001 0.000 0.863 384 T HN 0.616 nan 8.240 nan 0.000 0.436 385 H N 1.211 120.319 119.070 0.063 0.000 2.321 385 H HA -0.092 4.467 4.556 0.006 0.000 0.295 385 H C 1.943 177.344 175.328 0.122 0.000 1.102 385 H CA 1.857 57.953 56.048 0.080 0.000 1.266 385 H CB -0.722 29.083 29.762 0.070 0.000 1.363 385 H HN 0.178 nan 8.280 nan 0.000 0.492 386 V N 0.564 120.462 119.914 -0.027 0.000 2.307 386 V HA -0.213 3.910 4.120 0.006 0.000 0.245 386 V C 2.829 178.979 176.094 0.094 0.000 1.045 386 V CA 1.762 64.068 62.300 0.009 0.000 1.024 386 V CB -0.706 31.291 31.823 0.290 0.000 0.651 386 V HN 0.386 nan 8.190 nan 0.000 0.449 387 L N -0.619 120.716 121.223 0.187 0.000 2.127 387 L HA -0.200 4.143 4.340 0.006 0.000 0.211 387 L C 2.386 179.375 176.870 0.198 0.000 1.089 387 L CA 1.409 56.355 54.840 0.177 0.000 0.757 387 L CB -0.560 41.552 42.059 0.088 0.000 0.899 387 L HN 0.301 nan 8.230 nan 0.000 0.434 388 L N -0.445 120.857 121.223 0.133 0.000 2.191 388 L HA -0.162 4.181 4.340 0.006 0.000 0.212 388 L C 2.427 179.384 176.870 0.146 0.000 1.103 388 L CA 0.972 55.908 54.840 0.160 0.000 0.769 388 L CB -0.484 41.640 42.059 0.108 0.000 0.908 388 L HN 0.239 nan 8.230 nan 0.000 0.438 389 A N -1.693 121.161 122.820 0.056 0.000 2.275 389 A HA 0.043 4.366 4.320 0.006 0.000 0.212 389 A C 1.108 178.719 177.584 0.045 0.000 1.201 389 A CA 0.024 52.077 52.037 0.026 0.000 0.843 389 A CB -0.392 18.569 19.000 -0.064 0.000 0.873 389 A HN 0.190 nan 8.150 nan 0.000 0.492 390 T N 1.621 116.227 114.554 0.087 0.000 2.867 390 T HA 0.209 4.562 4.350 0.006 0.000 0.297 390 T C -1.339 173.381 174.700 0.033 0.000 0.989 390 T CA -0.978 61.164 62.100 0.071 0.000 1.159 390 T CB 0.736 69.686 68.868 0.136 0.000 0.928 390 T HN 0.123 nan 8.240 nan 0.000 0.538 391 P HA -0.141 nan 4.420 nan 0.000 0.216 391 P C 1.150 178.431 177.300 -0.033 0.000 1.154 391 P CA 1.190 64.281 63.100 -0.016 0.000 0.865 391 P CB 0.054 31.738 31.700 -0.028 0.000 0.789 392 A N -1.382 121.408 122.820 -0.049 0.000 2.172 392 A HA -0.073 4.250 4.320 0.006 0.000 0.216 392 A C 1.831 179.361 177.584 -0.091 0.000 1.154 392 A CA 1.073 53.062 52.037 -0.079 0.000 0.701 392 A CB -1.230 17.703 19.000 -0.112 0.000 0.789 392 A HN 0.192 nan 8.150 nan 0.000 0.465 393 L N -0.561 120.630 121.223 -0.054 0.000 2.728 393 L HA 0.142 4.485 4.340 0.006 0.000 0.238 393 L C 0.073 176.899 176.870 -0.074 0.000 1.143 393 L CA -0.410 54.385 54.840 -0.075 0.000 0.937 393 L CB -0.164 41.937 42.059 0.069 0.000 1.225 393 L HN 0.231 nan 8.230 nan 0.000 0.507 394 D N 0.973 121.345 120.400 -0.046 0.000 2.493 394 D HA 0.188 4.831 4.640 0.006 0.000 0.240 394 D C 1.257 177.524 176.300 -0.056 0.000 1.142 394 D CA 0.999 54.982 54.000 -0.028 0.000 0.872 394 D CB 0.852 41.639 40.800 -0.022 0.000 1.173 394 D HN 0.271 nan 8.370 nan 0.000 0.467 395 A N 2.276 125.077 122.820 -0.031 0.000 2.910 395 A HA -0.251 4.073 4.320 0.006 0.000 0.267 395 A C 1.676 179.203 177.584 -0.094 0.000 1.310 395 A CA 1.295 53.310 52.037 -0.038 0.000 0.934 395 A CB -1.953 17.027 19.000 -0.033 0.000 1.057 395 A HN 0.449 nan 8.150 nan 0.000 0.742 396 V N -1.846 117.948 119.914 -0.199 0.000 2.407 396 V HA 0.048 4.172 4.120 0.006 0.000 0.245 396 V C 1.177 177.029 176.094 -0.403 0.000 1.041 396 V CA 1.900 63.957 62.300 -0.405 0.000 1.040 396 V CB -0.426 30.971 31.823 -0.710 0.000 0.671 396 V HN 0.535 nan 8.190 nan 0.000 0.455 397 F N 0.752 120.724 119.950 0.037 0.000 2.422 397 F HA 0.475 5.005 4.527 0.005 0.000 0.333 397 F C 1.014 176.849 175.800 0.058 0.000 1.095 397 F CA -1.139 56.892 58.000 0.053 0.000 1.038 397 F CB 0.684 39.721 39.000 0.061 0.000 1.156 397 F HN -0.018 nan 8.300 nan 0.000 0.483 398 T N -1.968 112.747 114.554 0.269 0.000 2.748 398 T HA 0.051 4.404 4.350 0.006 0.000 0.304 398 T C 0.882 175.705 174.700 0.205 0.000 1.041 398 T CA -0.609 61.604 62.100 0.187 0.000 1.033 398 T CB 0.654 69.620 68.868 0.164 0.000 0.995 398 T HN 0.534 nan 8.240 nan 0.000 0.536 399 D N -0.169 120.347 120.400 0.192 0.000 2.144 399 D HA -0.072 4.571 4.640 0.006 0.000 0.199 399 D C 1.915 178.442 176.300 0.378 0.000 0.984 399 D CA 0.725 54.882 54.000 0.262 0.000 0.834 399 D CB -0.190 40.721 40.800 0.185 0.000 0.955 399 D HN 0.391 nan 8.370 nan 0.000 0.465 400 L N 1.385 122.832 121.223 0.373 0.000 2.056 400 L HA -0.132 4.211 4.340 0.006 0.000 0.207 400 L C 2.024 178.920 176.870 0.044 0.000 1.078 400 L CA 1.668 56.608 54.840 0.166 0.000 0.749 400 L CB -0.322 41.824 42.059 0.145 0.000 0.901 400 L HN -0.084 nan 8.230 nan 0.000 0.433 401 E N -0.482 119.780 120.200 0.103 0.000 2.110 401 E HA -0.237 4.116 4.350 0.006 0.000 0.193 401 E C 2.244 178.833 176.600 -0.017 0.000 0.988 401 E CA 1.672 58.106 56.400 0.057 0.000 0.804 401 E CB -0.213 29.569 29.700 0.136 0.000 0.745 401 E HN 0.546 nan 8.360 nan 0.000 0.458 402 I N 0.603 121.195 120.570 0.037 0.000 2.179 402 I HA -0.255 3.919 4.170 0.006 0.000 0.242 402 I C 2.433 178.551 176.117 0.001 0.000 1.088 402 I CA 0.530 61.839 61.300 0.015 0.000 1.357 402 I CB -0.168 37.877 38.000 0.076 0.000 1.051 402 I HN 0.141 nan 8.210 nan 0.000 0.409 403 L N 1.280 122.494 121.223 -0.014 0.000 2.012 403 L HA -0.205 4.139 4.340 0.006 0.000 0.210 403 L C 2.607 179.522 176.870 0.074 0.000 1.073 403 L CA 2.243 57.053 54.840 -0.049 0.000 0.748 403 L CB -0.820 41.073 42.059 -0.277 0.000 0.891 403 L HN 0.211 nan 8.230 nan 0.000 0.431 404 A N -0.477 122.349 122.820 0.010 0.000 1.883 404 A HA -0.198 4.126 4.320 0.006 0.000 0.217 404 A C 2.468 180.134 177.584 0.137 0.000 1.186 404 A CA 2.278 54.361 52.037 0.077 0.000 0.624 404 A CB -1.341 17.670 19.000 0.018 0.000 0.822 404 A HN 0.617 nan 8.150 nan 0.000 0.444 405 A N -0.410 122.439 122.820 0.047 0.000 1.883 405 A HA -0.066 4.258 4.320 0.006 0.000 0.217 405 A C 2.193 179.824 177.584 0.078 0.000 1.186 405 A CA 1.628 53.673 52.037 0.014 0.000 0.624 405 A CB -0.624 18.327 19.000 -0.081 0.000 0.822 405 A HN 0.492 nan 8.150 nan 0.000 0.444 406 L N -2.413 118.894 121.223 0.139 0.000 2.109 406 L HA -0.088 4.255 4.340 0.006 0.000 0.207 406 L C 2.465 179.513 176.870 0.296 0.000 1.086 406 L CA 1.261 56.229 54.840 0.213 0.000 0.760 406 L CB -0.523 41.691 42.059 0.258 0.000 0.910 406 L HN 0.464 nan 8.230 nan 0.000 0.437 407 F N 1.073 121.156 119.950 0.222 0.000 2.113 407 F HA -0.185 4.347 4.527 0.008 0.000 0.297 407 F C 2.470 178.351 175.800 0.134 0.000 1.103 407 F CA 1.138 59.272 58.000 0.223 0.000 1.248 407 F CB -0.344 38.840 39.000 0.306 0.000 0.999 407 F HN -0.013 nan 8.300 nan 0.000 0.475 408 A N 0.493 123.387 122.820 0.124 0.000 1.883 408 A HA -0.127 4.197 4.320 0.006 0.000 0.217 408 A C 2.440 180.007 177.584 -0.028 0.000 1.186 408 A CA 2.112 54.150 52.037 0.002 0.000 0.624 408 A CB -1.643 17.398 19.000 0.068 0.000 0.822 408 A HN 0.508 nan 8.150 nan 0.000 0.444 409 A N -0.303 122.510 122.820 -0.012 0.000 1.902 409 A HA 0.140 4.463 4.320 0.006 0.000 0.217 409 A C 2.486 180.093 177.584 0.039 0.000 1.181 409 A CA 2.175 54.183 52.037 -0.048 0.000 0.623 409 A CB -0.966 17.992 19.000 -0.070 0.000 0.818 409 A HN 1.111 nan 8.150 nan 0.000 0.443 410 A N 0.246 123.061 122.820 -0.009 0.000 1.969 410 A HA 0.010 4.333 4.320 0.006 0.000 0.218 410 A C 2.006 179.584 177.584 -0.010 0.000 1.169 410 A CA 1.448 53.471 52.037 -0.024 0.000 0.635 410 A CB -0.642 18.347 19.000 -0.018 0.000 0.810 410 A HN 1.053 nan 8.150 nan 0.000 0.445 411 I N -3.327 117.151 120.570 -0.153 0.000 3.883 411 I HA 0.070 4.244 4.170 0.006 0.000 0.326 411 I C 1.910 177.937 176.117 -0.150 0.000 1.283 411 I CA 0.666 61.846 61.300 -0.200 0.000 1.161 411 I CB -0.480 37.216 38.000 -0.506 0.000 1.012 411 I HN 0.456 nan 8.210 nan 0.000 0.421 412 H N 0.596 119.591 119.070 -0.125 0.000 2.489 412 H HA -0.102 4.457 4.556 0.005 0.000 0.295 412 H C 0.119 175.293 175.328 -0.257 0.000 1.082 412 H CA 1.486 57.468 56.048 -0.109 0.000 1.295 412 H CB -0.205 29.526 29.762 -0.052 0.000 1.380 412 H HN 0.407 nan 8.280 nan 0.000 0.548 413 D N 1.008 120.848 120.400 -0.934 0.000 2.563 413 D HA 0.118 4.762 4.640 0.006 0.000 0.237 413 D C -0.079 175.657 176.300 -0.939 0.000 1.282 413 D CA -0.289 53.016 54.000 -1.158 0.000 0.816 413 D CB 0.886 41.402 40.800 -0.472 0.000 1.066 413 D HN 0.114 nan 8.370 nan 0.000 0.501 414 V N 1.489 120.885 119.914 -0.863 0.000 2.694 414 V HA -0.020 4.104 4.120 0.006 0.000 0.306 414 V C 0.686 176.522 176.094 -0.429 0.000 1.054 414 V CA 0.794 62.416 62.300 -1.131 0.000 1.161 414 V CB 0.767 32.161 31.823 -0.715 0.000 0.916 414 V HN 0.357 nan 8.190 nan 0.000 0.490 415 D N 3.053 123.215 120.400 -0.396 0.000 2.870 415 D HA -0.217 4.427 4.640 0.006 0.000 0.228 415 D C 0.088 176.343 176.300 -0.075 0.000 1.147 415 D CA 1.194 55.161 54.000 -0.055 0.000 0.757 415 D CB -1.541 39.346 40.800 0.144 0.000 1.091 415 D HN 0.874 nan 8.370 nan 0.000 0.429 416 H N 0.149 119.086 119.070 -0.221 0.000 2.848 416 H HA 0.164 4.723 4.556 0.005 0.000 0.317 416 H C -1.458 173.664 175.328 -0.344 0.000 1.046 416 H CA -0.477 55.502 56.048 -0.115 0.000 1.470 416 H CB 1.305 31.006 29.762 -0.102 0.000 1.483 416 H HN 0.130 nan 8.280 nan 0.000 0.548 417 P HA 0.071 nan 4.420 nan 0.000 0.241 417 P C 0.636 177.977 177.300 0.068 0.000 1.191 417 P CA 1.134 64.180 63.100 -0.091 0.000 0.771 417 P CB 0.533 32.176 31.700 -0.096 0.000 0.929 418 G N -0.188 108.811 108.800 0.333 0.000 2.132 418 G HA2 -0.144 3.819 3.960 0.006 0.000 0.234 418 G HA3 -0.144 3.819 3.960 0.006 0.000 0.234 418 G C -0.011 174.952 174.900 0.104 0.000 0.989 418 G CA 0.055 45.295 45.100 0.234 0.000 0.676 418 G HN 0.583 nan 8.290 nan 0.000 0.522 419 V N -2.098 117.843 119.914 0.045 0.000 2.925 419 V HA 0.942 5.065 4.120 0.006 0.000 0.311 419 V C 0.568 176.651 176.094 -0.019 0.000 1.104 419 V CA -0.117 62.103 62.300 -0.134 0.000 0.954 419 V CB 1.481 32.964 31.823 -0.568 0.000 1.022 419 V HN 1.449 nan 8.190 nan 0.000 0.427 420 S N 2.177 117.869 115.700 -0.013 0.000 2.606 420 S HA 0.205 4.678 4.470 0.006 0.000 0.257 420 S C 0.870 175.483 174.600 0.022 0.000 1.327 420 S CA 0.147 58.354 58.200 0.011 0.000 0.984 420 S CB 0.235 63.412 63.200 -0.037 0.000 0.941 420 S HN 0.840 nan 8.310 nan 0.000 0.576 421 N N 0.686 119.391 118.700 0.008 0.000 2.104 421 N HA -0.154 4.590 4.740 0.006 0.000 0.190 421 N C 1.743 177.273 175.510 0.034 0.000 1.024 421 N CA 1.519 54.571 53.050 0.004 0.000 0.853 421 N CB -0.746 37.741 38.487 -0.000 0.000 1.008 421 N HN 0.718 nan 8.380 nan 0.000 0.424 422 Q N 0.107 119.929 119.800 0.037 0.000 2.124 422 Q HA -0.043 4.300 4.340 0.006 0.000 0.202 422 Q C 1.780 177.812 176.000 0.053 0.000 0.977 422 Q CA 1.054 56.874 55.803 0.030 0.000 0.850 422 Q CB -0.564 28.183 28.738 0.014 0.000 0.901 422 Q HN 0.391 nan 8.270 nan 0.000 0.429 423 F N -0.312 119.607 119.950 -0.052 0.000 2.134 423 F HA -0.114 4.416 4.527 0.006 0.000 0.299 423 F C 1.524 177.299 175.800 -0.043 0.000 1.097 423 F CA 1.195 59.169 58.000 -0.045 0.000 1.264 423 F CB -0.092 38.881 39.000 -0.044 0.000 1.001 423 F HN 0.078 nan 8.300 nan 0.000 0.479 424 L N -0.315 121.038 121.223 0.216 0.000 2.093 424 L HA -0.205 4.139 4.340 0.006 0.000 0.208 424 L C 2.394 179.257 176.870 -0.011 0.000 1.085 424 L CA 1.208 56.107 54.840 0.099 0.000 0.755 424 L CB -0.660 41.430 42.059 0.051 0.000 0.904 424 L HN 0.182 nan 8.230 nan 0.000 0.435 425 I N -0.057 120.504 120.570 -0.016 0.000 2.202 425 I HA -0.248 3.925 4.170 0.006 0.000 0.242 425 I C 2.125 178.196 176.117 -0.076 0.000 1.091 425 I CA 1.061 62.340 61.300 -0.035 0.000 1.368 425 I CB -0.366 37.623 38.000 -0.018 0.000 1.058 425 I HN 0.291 nan 8.210 nan 0.000 0.410 426 N N 0.361 118.990 118.700 -0.118 0.000 2.244 426 N HA -0.129 4.614 4.740 0.006 0.000 0.183 426 N C 1.746 177.132 175.510 -0.207 0.000 1.016 426 N CA 1.858 54.812 53.050 -0.161 0.000 0.866 426 N CB -0.583 37.787 38.487 -0.194 0.000 0.980 426 N HN 0.455 nan 8.380 nan 0.000 0.430 427 T N -2.117 112.274 114.554 -0.271 0.000 3.129 427 T HA 0.079 4.432 4.350 0.006 0.000 0.251 427 T C 0.229 174.855 174.700 -0.125 0.000 1.117 427 T CA -0.319 61.636 62.100 -0.241 0.000 1.034 427 T CB -0.178 68.501 68.868 -0.315 0.000 0.968 427 T HN -0.005 nan 8.240 nan 0.000 0.526 428 N N 2.132 120.775 118.700 -0.095 0.000 2.725 428 N HA -0.155 4.588 4.740 0.006 0.000 0.251 428 N C 0.052 175.534 175.510 -0.048 0.000 1.031 428 N CA 1.040 54.054 53.050 -0.060 0.000 0.720 428 N CB -1.910 36.546 38.487 -0.053 0.000 0.930 428 N HN 0.920 nan 8.380 nan 0.000 0.543 429 S N -1.384 114.291 115.700 -0.042 0.000 2.585 429 S HA 0.121 4.594 4.470 0.006 0.000 0.273 429 S C 1.378 175.956 174.600 -0.036 0.000 1.339 429 S CA -0.143 58.040 58.200 -0.029 0.000 1.028 429 S CB 1.996 65.190 63.200 -0.010 0.000 0.906 429 S HN 0.363 nan 8.310 nan 0.000 0.528 430 E N 1.416 121.593 120.200 -0.039 0.000 2.136 430 E HA -0.224 4.129 4.350 0.006 0.000 0.202 430 E C 1.638 178.195 176.600 -0.071 0.000 1.019 430 E CA 1.767 58.136 56.400 -0.052 0.000 0.819 430 E CB -0.294 29.379 29.700 -0.046 0.000 0.739 430 E HN 0.823 nan 8.360 nan 0.000 0.458 431 L N -0.021 121.166 121.223 -0.062 0.000 2.056 431 L HA -0.139 4.204 4.340 0.006 0.000 0.207 431 L C 2.662 179.545 176.870 0.022 0.000 1.078 431 L CA 1.010 55.831 54.840 -0.033 0.000 0.749 431 L CB -0.392 41.641 42.059 -0.044 0.000 0.901 431 L HN 0.204 nan 8.230 nan 0.000 0.433 432 A N -0.142 122.683 122.820 0.009 0.000 1.969 432 A HA -0.130 4.193 4.320 0.006 0.000 0.218 432 A C 2.245 179.832 177.584 0.004 0.000 1.169 432 A CA 1.205 53.258 52.037 0.027 0.000 0.635 432 A CB -0.545 18.457 19.000 0.004 0.000 0.810 432 A HN 0.339 nan 8.150 nan 0.000 0.445 433 L N -1.256 119.946 121.223 -0.035 0.000 2.027 433 L HA -0.202 4.141 4.340 0.006 0.000 0.206 433 L C 2.862 179.675 176.870 -0.095 0.000 1.074 433 L CA 1.580 56.388 54.840 -0.053 0.000 0.745 433 L CB -0.459 41.567 42.059 -0.056 0.000 0.898 433 L HN 0.407 nan 8.230 nan 0.000 0.433 434 M N -1.538 117.952 119.600 -0.184 0.000 2.108 434 M HA -0.241 4.242 4.480 0.006 0.000 0.261 434 M C 1.361 177.424 176.300 -0.397 0.000 1.066 434 M CA 1.954 57.033 55.300 -0.369 0.000 1.107 434 M CB -0.260 31.957 32.600 -0.638 0.000 1.356 434 M HN 0.149 nan 8.290 nan 0.000 0.406 435 Y N -0.099 120.197 120.300 -0.006 0.000 2.524 435 Y HA 0.222 4.776 4.550 0.005 0.000 0.266 435 Y C 0.358 176.256 175.900 -0.004 0.000 1.180 435 Y CA -0.822 57.277 58.100 -0.002 0.000 1.244 435 Y CB -0.497 37.960 38.460 -0.005 0.000 1.125 435 Y HN 0.259 nan 8.280 nan 0.000 0.524 436 N N 1.485 120.234 118.700 0.083 0.000 2.725 436 N HA -0.235 4.509 4.740 0.006 0.000 0.251 436 N C -0.616 174.928 175.510 0.057 0.000 1.031 436 N CA 1.394 54.475 53.050 0.053 0.000 0.720 436 N CB -1.113 37.402 38.487 0.047 0.000 0.930 436 N HN 0.476 nan 8.380 nan 0.000 0.543 437 D N -1.933 118.503 120.400 0.060 0.000 3.070 437 D HA -0.236 4.408 4.640 0.006 0.000 0.220 437 D C 0.208 176.533 176.300 0.042 0.000 1.176 437 D CA 1.843 55.868 54.000 0.042 0.000 0.924 437 D CB -0.836 39.976 40.800 0.020 0.000 1.124 437 D HN 0.808 nan 8.370 nan 0.000 0.411 438 E N -0.073 120.163 120.200 0.060 0.000 2.129 438 E HA 0.500 4.853 4.350 0.006 0.000 0.268 438 E C -0.297 176.308 176.600 0.008 0.000 0.900 438 E CA -0.498 55.924 56.400 0.036 0.000 0.755 438 E CB 0.954 30.679 29.700 0.042 0.000 1.117 438 E HN 0.003 nan 8.360 nan 0.000 0.410 439 S N 2.576 118.270 115.700 -0.011 0.000 3.477 439 S HA -0.172 4.302 4.470 0.006 0.000 0.371 439 S C 1.128 175.659 174.600 -0.114 0.000 0.965 439 S CA 0.508 58.680 58.200 -0.047 0.000 1.239 439 S CB -1.698 61.472 63.200 -0.050 0.000 0.918 439 S HN 0.480 nan 8.310 nan 0.000 0.498 440 V N 0.657 120.528 119.914 -0.071 0.000 2.255 440 V HA -0.240 3.883 4.120 0.006 0.000 0.247 440 V C 2.289 178.269 176.094 -0.190 0.000 1.051 440 V CA 2.418 64.679 62.300 -0.066 0.000 1.018 440 V CB -0.484 31.346 31.823 0.012 0.000 0.641 440 V HN 0.686 nan 8.190 nan 0.000 0.445 441 L N -0.447 120.640 121.223 -0.226 0.000 2.012 441 L HA -0.216 4.127 4.340 0.006 0.000 0.210 441 L C 2.653 179.136 176.870 -0.645 0.000 1.073 441 L CA 1.673 56.246 54.840 -0.445 0.000 0.748 441 L CB -0.551 41.291 42.059 -0.362 0.000 0.891 441 L HN 0.341 nan 8.230 nan 0.000 0.431 442 E N -0.194 119.839 120.200 -0.277 0.000 2.106 442 E HA -0.159 4.195 4.350 0.006 0.000 0.192 442 E C 1.978 178.460 176.600 -0.197 0.000 0.984 442 E CA 0.749 57.093 56.400 -0.094 0.000 0.806 442 E CB -0.214 29.499 29.700 0.022 0.000 0.750 442 E HN 0.349 nan 8.360 nan 0.000 0.458 443 N N 0.057 118.544 118.700 -0.355 0.000 2.120 443 N HA -0.194 4.549 4.740 0.006 0.000 0.188 443 N C 1.807 177.073 175.510 -0.406 0.000 1.024 443 N CA 1.325 54.048 53.050 -0.545 0.000 0.852 443 N CB -0.310 37.406 38.487 -1.285 0.000 1.003 443 N HN 0.282 nan 8.380 nan 0.000 0.424 444 H N 0.800 119.595 119.070 -0.458 0.000 2.353 444 H HA -0.062 4.497 4.556 0.006 0.000 0.300 444 H C 1.824 177.038 175.328 -0.190 0.000 1.090 444 H CA 1.753 57.665 56.048 -0.227 0.000 1.327 444 H CB -0.092 29.529 29.762 -0.235 0.000 1.383 444 H HN 0.305 nan 8.280 nan 0.000 0.508 445 H N -0.034 118.922 119.070 -0.190 0.000 2.352 445 H HA -0.114 4.445 4.556 0.005 0.000 0.299 445 H C 2.626 177.788 175.328 -0.275 0.000 1.097 445 H CA 1.449 57.337 56.048 -0.266 0.000 1.311 445 H CB -0.553 29.098 29.762 -0.186 0.000 1.377 445 H HN 0.362 nan 8.280 nan 0.000 0.504 446 L N 0.156 121.324 121.223 -0.093 0.000 2.017 446 L HA -0.166 4.178 4.340 0.006 0.000 0.208 446 L C 2.892 179.740 176.870 -0.038 0.000 1.073 446 L CA 1.084 55.846 54.840 -0.131 0.000 0.745 446 L CB -0.542 41.533 42.059 0.026 0.000 0.894 446 L HN 0.234 nan 8.230 nan 0.000 0.432 447 A N -0.476 122.358 122.820 0.024 0.000 1.883 447 A HA -0.176 4.148 4.320 0.006 0.000 0.217 447 A C 2.311 179.903 177.584 0.013 0.000 1.186 447 A CA 2.030 54.129 52.037 0.104 0.000 0.624 447 A CB -0.902 18.183 19.000 0.140 0.000 0.822 447 A HN 0.211 nan 8.150 nan 0.000 0.444 448 V N -0.170 119.636 119.914 -0.179 0.000 2.307 448 V HA -0.157 3.966 4.120 0.006 0.000 0.245 448 V C 2.833 178.847 176.094 -0.133 0.000 1.045 448 V CA 1.954 64.130 62.300 -0.207 0.000 1.024 448 V CB -1.467 30.142 31.823 -0.357 0.000 0.651 448 V HN 0.620 nan 8.190 nan 0.000 0.449 449 G N -0.650 108.048 108.800 -0.169 0.000 2.418 449 G HA2 -0.233 3.730 3.960 0.006 0.000 0.217 449 G HA3 -0.233 3.730 3.960 0.006 0.000 0.217 449 G C 1.422 176.409 174.900 0.146 0.000 1.158 449 G CA 0.862 45.887 45.100 -0.125 0.000 0.771 449 G HN 0.434 nan 8.290 nan 0.000 0.545 450 F N 1.747 121.840 119.950 0.239 0.000 2.128 450 F HA 0.044 4.574 4.527 0.005 0.000 0.295 450 F C 2.711 178.618 175.800 0.178 0.000 1.100 450 F CA 1.316 59.468 58.000 0.254 0.000 1.260 450 F CB -0.494 38.617 39.000 0.184 0.000 1.009 450 F HN 0.242 nan 8.300 nan 0.000 0.476 451 K N 0.873 121.441 120.400 0.281 0.000 2.152 451 K HA -0.164 4.160 4.320 0.006 0.000 0.206 451 K C 1.803 178.483 176.600 0.133 0.000 1.048 451 K CA 1.694 58.079 56.287 0.163 0.000 0.933 451 K CB -0.805 31.748 32.500 0.089 0.000 0.721 451 K HN 0.317 nan 8.250 nan 0.000 0.447 452 L N 1.210 122.508 121.223 0.125 0.000 2.362 452 L HA -0.061 4.283 4.340 0.006 0.000 0.219 452 L C 2.252 179.284 176.870 0.271 0.000 1.134 452 L CA 0.429 55.317 54.840 0.080 0.000 0.807 452 L CB -0.344 41.639 42.059 -0.126 0.000 0.927 452 L HN 0.198 nan 8.230 nan 0.000 0.447 453 L N -0.651 120.793 121.223 0.369 0.000 2.265 453 L HA -0.223 4.120 4.340 0.006 0.000 0.215 453 L C 2.201 179.159 176.870 0.146 0.000 1.117 453 L CA 1.154 56.140 54.840 0.242 0.000 0.782 453 L CB -0.356 41.793 42.059 0.150 0.000 0.914 453 L HN 0.385 nan 8.230 nan 0.000 0.441 454 Q N -0.647 119.231 119.800 0.130 0.000 2.392 454 Q HA 0.059 4.402 4.340 0.006 0.000 0.203 454 Q C 0.259 176.302 176.000 0.072 0.000 0.917 454 Q CA -0.052 55.803 55.803 0.086 0.000 0.939 454 Q CB 0.349 29.133 28.738 0.077 0.000 1.063 454 Q HN 0.521 nan 8.270 nan 0.000 0.516 455 E N 1.359 121.607 120.200 0.080 0.000 2.410 455 E HA -0.018 4.335 4.350 0.006 0.000 0.255 455 E C -0.611 176.026 176.600 0.061 0.000 1.194 455 E CA -0.224 56.214 56.400 0.063 0.000 0.955 455 E CB 0.396 30.128 29.700 0.053 0.000 0.988 455 E HN 0.005 nan 8.360 nan 0.000 0.461 456 D N 1.095 121.526 120.400 0.051 0.000 2.434 456 D HA -0.092 4.551 4.640 0.006 0.000 0.252 456 D C 0.147 176.476 176.300 0.049 0.000 1.185 456 D CA 0.810 54.834 54.000 0.041 0.000 0.886 456 D CB -0.091 40.730 40.800 0.035 0.000 1.148 456 D HN 0.537 nan 8.370 nan 0.000 0.483 457 N N 2.898 121.620 118.700 0.036 0.000 2.740 457 N HA -0.256 4.487 4.740 0.006 0.000 0.248 457 N C -0.378 175.172 175.510 0.066 0.000 1.062 457 N CA 0.175 53.248 53.050 0.039 0.000 0.704 457 N CB -1.044 37.464 38.487 0.035 0.000 0.968 457 N HN 0.425 nan 8.380 nan 0.000 0.547 458 C N -0.671 118.676 119.300 0.079 0.000 3.392 458 C HA 0.141 4.605 4.460 0.006 0.000 0.301 458 C C 0.674 175.699 174.990 0.059 0.000 1.354 458 C CA -0.306 58.799 59.018 0.145 0.000 1.732 458 C CB -0.305 27.569 27.740 0.224 0.000 2.269 458 C HN 0.483 nan 8.230 nan 0.000 0.673 459 D N 2.265 122.660 120.400 -0.007 0.000 2.498 459 D HA 0.104 4.748 4.640 0.006 0.000 0.229 459 D C 1.359 177.545 176.300 -0.190 0.000 1.188 459 D CA -0.135 53.810 54.000 -0.091 0.000 1.028 459 D CB -0.179 40.610 40.800 -0.019 0.000 1.087 459 D HN 0.615 nan 8.370 nan 0.000 0.510 460 I N -1.178 119.129 120.570 -0.438 0.000 2.756 460 I HA -0.072 4.101 4.170 0.006 0.000 0.262 460 I C 0.488 176.343 176.117 -0.437 0.000 1.225 460 I CA 0.713 61.717 61.300 -0.494 0.000 1.472 460 I CB -0.334 37.226 38.000 -0.733 0.000 1.094 460 I HN 0.012 nan 8.210 nan 0.000 0.454 461 F N 2.280 122.132 119.950 -0.163 0.000 2.645 461 F HA 0.182 4.711 4.527 0.003 0.000 0.300 461 F C 2.276 178.033 175.800 -0.071 0.000 1.115 461 F CA -0.552 57.361 58.000 -0.146 0.000 1.355 461 F CB -0.735 38.134 39.000 -0.219 0.000 1.026 461 F HN 0.252 nan 8.300 nan 0.000 0.536 462 Q N -0.350 119.494 119.800 0.073 0.000 2.226 462 Q HA -0.173 4.171 4.340 0.006 0.000 0.204 462 Q C 0.724 176.766 176.000 0.071 0.000 0.975 462 Q CA 1.633 57.470 55.803 0.058 0.000 0.866 462 Q CB -0.334 28.421 28.738 0.028 0.000 0.915 462 Q HN 0.215 nan 8.270 nan 0.000 0.440 463 N N -0.071 118.688 118.700 0.098 0.000 2.236 463 N HA 0.167 4.910 4.740 0.006 0.000 0.196 463 N C -0.627 174.960 175.510 0.130 0.000 1.114 463 N CA -0.049 53.062 53.050 0.102 0.000 0.859 463 N CB 0.418 38.965 38.487 0.101 0.000 0.982 463 N HN 0.119 nan 8.380 nan 0.000 0.493 464 L N 1.102 122.409 121.223 0.139 0.000 2.452 464 L HA 0.113 4.456 4.340 0.006 0.000 0.267 464 L C 1.282 178.187 176.870 0.059 0.000 1.188 464 L CA -0.025 54.885 54.840 0.116 0.000 0.821 464 L CB 0.552 42.633 42.059 0.035 0.000 1.102 464 L HN 0.064 nan 8.230 nan 0.000 0.470 465 S N 2.208 117.937 115.700 0.048 0.000 2.624 465 S HA 0.159 4.632 4.470 0.006 0.000 0.263 465 S C 1.081 175.674 174.600 -0.012 0.000 1.287 465 S CA -0.303 57.909 58.200 0.019 0.000 0.990 465 S CB 0.580 63.793 63.200 0.020 0.000 0.950 465 S HN 0.658 nan 8.310 nan 0.000 0.561 466 K N 0.536 120.925 120.400 -0.018 0.000 2.026 466 K HA -0.111 4.212 4.320 0.006 0.000 0.208 466 K C 2.190 178.758 176.600 -0.053 0.000 1.048 466 K CA 0.939 57.204 56.287 -0.036 0.000 0.929 466 K CB -0.235 32.248 32.500 -0.029 0.000 0.713 466 K HN 0.552 nan 8.250 nan 0.000 0.439 467 R N 0.832 121.307 120.500 -0.042 0.000 2.091 467 R HA -0.136 4.208 4.340 0.006 0.000 0.238 467 R C 2.354 178.613 176.300 -0.067 0.000 1.136 467 R CA 1.451 57.520 56.100 -0.052 0.000 0.959 467 R CB -0.483 29.795 30.300 -0.037 0.000 0.856 467 R HN 0.475 nan 8.270 nan 0.000 0.437 468 Q N -0.182 119.585 119.800 -0.055 0.000 2.079 468 Q HA -0.067 4.276 4.340 0.006 0.000 0.200 468 Q C 2.285 178.186 176.000 -0.165 0.000 0.974 468 Q CA 1.005 56.764 55.803 -0.073 0.000 0.840 468 Q CB -0.063 28.667 28.738 -0.013 0.000 0.898 468 Q HN 0.233 nan 8.270 nan 0.000 0.430 469 R N 0.602 121.001 120.500 -0.169 0.000 2.081 469 R HA -0.153 4.191 4.340 0.006 0.000 0.235 469 R C 2.184 178.347 176.300 -0.229 0.000 1.131 469 R CA 1.475 57.429 56.100 -0.243 0.000 0.960 469 R CB -0.153 30.046 30.300 -0.168 0.000 0.856 469 R HN 0.425 nan 8.270 nan 0.000 0.436 470 Q N -0.506 119.198 119.800 -0.160 0.000 2.124 470 Q HA -0.122 4.221 4.340 0.006 0.000 0.202 470 Q C 2.160 178.078 176.000 -0.137 0.000 0.977 470 Q CA 1.755 57.472 55.803 -0.142 0.000 0.850 470 Q CB -0.131 28.544 28.738 -0.106 0.000 0.901 470 Q HN 0.183 nan 8.270 nan 0.000 0.429 471 S N 0.550 116.170 115.700 -0.133 0.000 2.371 471 S HA -0.091 4.383 4.470 0.006 0.000 0.224 471 S C 1.841 176.382 174.600 -0.100 0.000 1.029 471 S CA 0.448 58.578 58.200 -0.116 0.000 0.978 471 S CB -0.200 62.936 63.200 -0.108 0.000 0.833 471 S HN 0.373 nan 8.310 nan 0.000 0.466 472 L N 2.711 123.833 121.223 -0.168 0.000 1.989 472 L HA -0.061 4.283 4.340 0.006 0.000 0.211 472 L C 2.477 179.286 176.870 -0.102 0.000 1.071 472 L CA 2.542 57.260 54.840 -0.203 0.000 0.749 472 L CB -1.732 40.046 42.059 -0.467 0.000 0.890 472 L HN 0.490 nan 8.230 nan 0.000 0.431 473 R N 0.308 120.709 120.500 -0.165 0.000 2.112 473 R HA -0.269 4.074 4.340 0.006 0.000 0.242 473 R C 2.500 178.816 176.300 0.028 0.000 1.137 473 R CA 2.437 58.462 56.100 -0.124 0.000 0.944 473 R CB -0.446 29.647 30.300 -0.345 0.000 0.857 473 R HN 0.468 nan 8.270 nan 0.000 0.435 474 K N 0.094 120.488 120.400 -0.009 0.000 2.057 474 K HA -0.169 4.155 4.320 0.006 0.000 0.207 474 K C 2.170 178.838 176.600 0.114 0.000 1.049 474 K CA 2.006 58.321 56.287 0.046 0.000 0.931 474 K CB -0.092 32.416 32.500 0.014 0.000 0.714 474 K HN 0.295 nan 8.250 nan 0.000 0.440 475 M N 0.400 120.071 119.600 0.118 0.000 2.132 475 M HA -0.152 4.331 4.480 0.006 0.000 0.263 475 M C 2.190 178.572 176.300 0.137 0.000 1.065 475 M CA 1.209 56.595 55.300 0.143 0.000 1.122 475 M CB -0.099 32.579 32.600 0.130 0.000 1.365 475 M HN -0.013 nan 8.290 nan 0.000 0.411 476 V N 0.800 120.827 119.914 0.187 0.000 2.343 476 V HA -0.269 3.855 4.120 0.006 0.000 0.247 476 V C 2.211 178.433 176.094 0.213 0.000 1.051 476 V CA 1.739 64.186 62.300 0.245 0.000 1.036 476 V CB -0.587 31.503 31.823 0.446 0.000 0.654 476 V HN 0.411 nan 8.190 nan 0.000 0.451 477 I N 0.198 120.920 120.570 0.253 0.000 2.118 477 I HA -0.294 3.879 4.170 0.006 0.000 0.241 477 I C 2.330 178.517 176.117 0.115 0.000 1.070 477 I CA 1.919 63.336 61.300 0.195 0.000 1.327 477 I CB -0.530 37.578 38.000 0.180 0.000 1.034 477 I HN 0.313 nan 8.210 nan 0.000 0.405 478 D N 0.364 120.825 120.400 0.102 0.000 2.123 478 D HA -0.192 4.452 4.640 0.006 0.000 0.196 478 D C 2.301 178.628 176.300 0.045 0.000 0.992 478 D CA 1.479 55.519 54.000 0.066 0.000 0.833 478 D CB -0.190 40.649 40.800 0.065 0.000 0.954 478 D HN 0.300 nan 8.370 nan 0.000 0.455 479 M N -0.202 119.429 119.600 0.052 0.000 2.099 479 M HA -0.130 4.354 4.480 0.006 0.000 0.262 479 M C 2.266 178.592 176.300 0.043 0.000 1.067 479 M CA 0.884 56.202 55.300 0.031 0.000 1.124 479 M CB -0.054 32.561 32.600 0.024 0.000 1.353 479 M HN -0.093 nan 8.290 nan 0.000 0.410 480 V N 0.661 120.614 119.914 0.066 0.000 2.307 480 V HA -0.239 3.884 4.120 0.006 0.000 0.245 480 V C 2.257 178.404 176.094 0.087 0.000 1.045 480 V CA 1.510 63.863 62.300 0.090 0.000 1.024 480 V CB -0.633 31.235 31.823 0.074 0.000 0.651 480 V HN 0.464 nan 8.190 nan 0.000 0.449 481 L N 0.300 121.558 121.223 0.058 0.000 2.187 481 L HA -0.149 4.194 4.340 0.006 0.000 0.213 481 L C 2.501 179.386 176.870 0.025 0.000 1.100 481 L CA 1.399 56.261 54.840 0.036 0.000 0.765 481 L CB -0.662 41.411 42.059 0.023 0.000 0.904 481 L HN 0.385 nan 8.230 nan 0.000 0.437 482 A N -0.432 122.395 122.820 0.012 0.000 2.209 482 A HA -0.101 4.222 4.320 0.006 0.000 0.212 482 A C 2.157 179.715 177.584 -0.042 0.000 1.158 482 A CA 1.415 53.426 52.037 -0.042 0.000 0.742 482 A CB -0.661 18.306 19.000 -0.054 0.000 0.790 482 A HN 0.506 nan 8.150 nan 0.000 0.472 483 T N -2.716 111.880 114.554 0.070 0.000 3.129 483 T HA 0.046 4.400 4.350 0.006 0.000 0.251 483 T C 0.407 175.220 174.700 0.189 0.000 1.117 483 T CA 0.320 62.528 62.100 0.180 0.000 1.034 483 T CB -0.329 68.696 68.868 0.263 0.000 0.968 483 T HN 0.279 nan 8.240 nan 0.000 0.526 484 D N 1.350 121.817 120.400 0.111 0.000 2.358 484 D HA 0.090 4.733 4.640 0.006 0.000 0.258 484 D C 1.199 177.560 176.300 0.101 0.000 1.223 484 D CA -0.432 53.630 54.000 0.104 0.000 0.886 484 D CB 0.744 41.578 40.800 0.057 0.000 1.120 484 D HN -0.060 nan 8.370 nan 0.000 0.482 485 M N 2.577 122.269 119.600 0.153 0.000 2.279 485 M HA -0.151 4.333 4.480 0.006 0.000 0.264 485 M C 1.914 178.307 176.300 0.155 0.000 1.062 485 M CA 0.846 56.260 55.300 0.189 0.000 1.099 485 M CB -1.121 31.597 32.600 0.197 0.000 1.394 485 M HN 0.546 nan 8.290 nan 0.000 0.426 486 S N -0.626 115.137 115.700 0.104 0.000 2.547 486 S HA -0.050 4.424 4.470 0.006 0.000 0.235 486 S C 1.442 176.081 174.600 0.066 0.000 0.980 486 S CA 0.580 58.830 58.200 0.084 0.000 0.941 486 S CB -0.121 63.114 63.200 0.058 0.000 0.763 486 S HN 0.294 nan 8.310 nan 0.000 0.532 487 K N 0.594 121.020 120.400 0.044 0.000 2.367 487 K HA 0.150 4.473 4.320 0.006 0.000 0.194 487 K C 1.443 178.019 176.600 -0.039 0.000 1.027 487 K CA 0.577 56.858 56.287 -0.010 0.000 1.075 487 K CB -0.589 31.880 32.500 -0.052 0.000 0.845 487 K HN 0.693 nan 8.250 nan 0.000 0.529 488 H N 1.275 120.310 119.070 -0.059 0.000 2.319 488 H HA -0.098 4.461 4.556 0.005 0.000 0.297 488 H C 2.081 177.421 175.328 0.020 0.000 1.097 488 H CA 2.318 58.345 56.048 -0.035 0.000 1.285 488 H CB 0.069 29.926 29.762 0.159 0.000 1.368 488 H HN -0.008 nan 8.280 nan 0.000 0.495 489 M N -0.305 119.248 119.600 -0.078 0.000 2.080 489 M HA -0.165 4.318 4.480 0.006 0.000 0.260 489 M C 2.235 178.462 176.300 -0.123 0.000 1.068 489 M CA 2.295 57.537 55.300 -0.097 0.000 1.109 489 M CB -0.143 32.485 32.600 0.046 0.000 1.342 489 M HN 0.380 nan 8.290 nan 0.000 0.405 490 T N 0.297 114.802 114.554 -0.082 0.000 2.737 490 T HA -0.108 4.246 4.350 0.006 0.000 0.265 490 T C 1.637 176.279 174.700 -0.096 0.000 1.038 490 T CA 1.248 63.307 62.100 -0.069 0.000 1.144 490 T CB -0.364 68.479 68.868 -0.042 0.000 0.866 490 T HN 0.180 nan 8.240 nan 0.000 0.434 491 L N 0.696 121.837 121.223 -0.136 0.000 1.990 491 L HA -0.085 4.259 4.340 0.006 0.000 0.213 491 L C 2.297 179.095 176.870 -0.120 0.000 1.072 491 L CA 1.436 56.195 54.840 -0.135 0.000 0.755 491 L CB -0.882 41.055 42.059 -0.203 0.000 0.889 491 L HN 0.206 nan 8.230 nan 0.000 0.432 492 L N -0.836 120.265 121.223 -0.203 0.000 2.056 492 L HA -0.086 4.257 4.340 0.006 0.000 0.207 492 L C 2.486 179.301 176.870 -0.093 0.000 1.078 492 L CA 1.980 56.721 54.840 -0.164 0.000 0.749 492 L CB -1.023 40.857 42.059 -0.298 0.000 0.901 492 L HN 0.218 nan 8.230 nan 0.000 0.433 493 A N -0.776 121.991 122.820 -0.088 0.000 1.940 493 A HA -0.226 4.097 4.320 0.006 0.000 0.219 493 A C 1.987 179.547 177.584 -0.039 0.000 1.176 493 A CA 1.972 53.980 52.037 -0.048 0.000 0.631 493 A CB -0.776 18.202 19.000 -0.037 0.000 0.814 493 A HN 0.533 nan 8.150 nan 0.000 0.446 494 D N -0.554 119.820 120.400 -0.044 0.000 2.117 494 D HA -0.099 4.545 4.640 0.006 0.000 0.198 494 D C 1.870 178.152 176.300 -0.030 0.000 0.982 494 D CA 1.155 55.135 54.000 -0.034 0.000 0.828 494 D CB -0.461 40.318 40.800 -0.035 0.000 0.967 494 D HN 0.334 nan 8.370 nan 0.000 0.464 495 L N 1.241 122.447 121.223 -0.027 0.000 2.012 495 L HA -0.196 4.148 4.340 0.006 0.000 0.210 495 L C 2.101 178.954 176.870 -0.029 0.000 1.073 495 L CA 1.826 56.657 54.840 -0.015 0.000 0.748 495 L CB -0.487 41.580 42.059 0.012 0.000 0.891 495 L HN -0.178 nan 8.230 nan 0.000 0.431 496 K N -0.872 119.510 120.400 -0.030 0.000 2.032 496 K HA -0.154 4.170 4.320 0.006 0.000 0.209 496 K C 1.917 178.497 176.600 -0.033 0.000 1.048 496 K CA 2.323 58.592 56.287 -0.031 0.000 0.927 496 K CB -0.838 31.648 32.500 -0.024 0.000 0.712 496 K HN 0.436 nan 8.250 nan 0.000 0.441 497 T N 1.054 115.590 114.554 -0.030 0.000 2.665 497 T HA -0.188 4.165 4.350 0.006 0.000 0.268 497 T C 1.841 176.520 174.700 -0.035 0.000 1.035 497 T CA 1.805 63.888 62.100 -0.029 0.000 1.151 497 T CB -0.197 68.656 68.868 -0.024 0.000 0.862 497 T HN 0.210 nan 8.240 nan 0.000 0.438 498 M N 0.499 120.076 119.600 -0.038 0.000 2.080 498 M HA -0.124 4.359 4.480 0.006 0.000 0.260 498 M C 2.473 178.737 176.300 -0.060 0.000 1.068 498 M CA 1.423 56.695 55.300 -0.047 0.000 1.109 498 M CB -0.590 31.982 32.600 -0.047 0.000 1.342 498 M HN 0.130 nan 8.290 nan 0.000 0.405 499 V N 0.320 120.194 119.914 -0.066 0.000 2.332 499 V HA -0.258 3.866 4.120 0.006 0.000 0.248 499 V C 2.213 178.266 176.094 -0.067 0.000 1.055 499 V CA 1.722 63.974 62.300 -0.079 0.000 1.038 499 V CB -0.719 31.055 31.823 -0.081 0.000 0.651 499 V HN 0.429 nan 8.190 nan 0.000 0.450 500 E N 0.338 120.506 120.200 -0.053 0.000 2.268 500 E HA -0.114 4.240 4.350 0.006 0.000 0.195 500 E C 1.944 178.518 176.600 -0.044 0.000 0.995 500 E CA 1.547 57.919 56.400 -0.046 0.000 0.836 500 E CB -0.269 29.409 29.700 -0.036 0.000 0.763 500 E HN 0.796 nan 8.360 nan 0.000 0.491 501 T N -1.269 113.259 114.554 -0.044 0.000 3.266 501 T HA 0.185 4.539 4.350 0.006 0.000 0.278 501 T C 0.310 174.982 174.700 -0.047 0.000 1.010 501 T CA -0.733 61.342 62.100 -0.041 0.000 0.909 501 T CB -0.241 68.607 68.868 -0.033 0.000 1.122 501 T HN 0.007 nan 8.240 nan 0.000 0.536 502 K N 1.685 122.050 120.400 -0.058 0.000 2.326 502 K HA 0.363 4.687 4.320 0.006 0.000 0.275 502 K C -0.482 176.082 176.600 -0.061 0.000 1.018 502 K CA -0.617 55.630 56.287 -0.067 0.000 0.962 502 K CB 0.647 33.096 32.500 -0.086 0.000 0.953 502 K HN 0.162 nan 8.250 nan 0.000 0.475 503 K N 2.247 122.610 120.400 -0.062 0.000 2.221 503 K HA 0.409 4.733 4.320 0.006 0.000 0.258 503 K C -1.080 175.483 176.600 -0.063 0.000 0.944 503 K CA -1.070 55.184 56.287 -0.055 0.000 0.823 503 K CB 2.172 34.643 32.500 -0.048 0.000 1.113 503 K HN 0.312 nan 8.250 nan 0.000 0.431 504 V N 2.091 121.972 119.914 -0.055 0.000 2.680 504 V HA 0.267 4.391 4.120 0.006 0.000 0.309 504 V C 0.298 176.364 176.094 -0.047 0.000 1.052 504 V CA -0.536 61.730 62.300 -0.056 0.000 0.908 504 V CB 2.235 34.028 31.823 -0.050 0.000 1.001 504 V HN 1.037 nan 8.190 nan 0.000 0.431 505 T N 1.301 115.826 114.554 -0.049 0.000 2.810 505 T HA 0.241 4.594 4.350 0.006 0.000 0.277 505 T C 1.462 176.141 174.700 -0.035 0.000 0.973 505 T CA 0.217 62.292 62.100 -0.041 0.000 0.949 505 T CB 0.887 69.729 68.868 -0.044 0.000 1.075 505 T HN 0.603 nan 8.240 nan 0.000 0.537 506 S N 1.014 116.696 115.700 -0.030 0.000 2.451 506 S HA -0.228 4.246 4.470 0.006 0.000 0.272 506 S C 2.074 176.659 174.600 -0.025 0.000 1.136 506 S CA 2.173 60.358 58.200 -0.025 0.000 1.209 506 S CB -1.181 62.006 63.200 -0.023 0.000 1.130 506 S HN 0.785 nan 8.310 nan 0.000 0.440 507 S N -0.339 115.344 115.700 -0.028 0.000 2.548 507 S HA 0.418 4.892 4.470 0.006 0.000 0.215 507 S C 1.389 175.971 174.600 -0.030 0.000 0.976 507 S CA 0.520 58.703 58.200 -0.027 0.000 0.908 507 S CB 0.562 63.745 63.200 -0.028 0.000 0.781 507 S HN 0.945 nan 8.310 nan 0.000 0.519 508 G N 1.141 109.921 108.800 -0.033 0.000 2.131 508 G HA2 -0.216 3.747 3.960 0.006 0.000 0.223 508 G HA3 -0.216 3.747 3.960 0.006 0.000 0.223 508 G C 0.002 174.872 174.900 -0.050 0.000 0.990 508 G CA -0.108 44.971 45.100 -0.035 0.000 0.671 508 G HN 0.377 nan 8.290 nan 0.000 0.521 509 V N 1.471 121.351 119.914 -0.055 0.000 2.607 509 V HA 0.521 4.644 4.120 0.006 0.000 0.289 509 V C 1.422 177.464 176.094 -0.086 0.000 1.053 509 V CA -0.702 61.555 62.300 -0.071 0.000 0.996 509 V CB 1.630 33.413 31.823 -0.067 0.000 0.995 509 V HN 0.352 nan 8.190 nan 0.000 0.476 510 L N 4.081 125.238 121.223 -0.111 0.000 2.483 510 L HA 0.259 4.602 4.340 0.006 0.000 0.276 510 L C -0.133 176.661 176.870 -0.127 0.000 1.213 510 L CA 0.244 55.008 54.840 -0.126 0.000 0.843 510 L CB 0.546 42.508 42.059 -0.161 0.000 1.107 510 L HN 0.535 nan 8.230 nan 0.000 0.487 511 L N 4.638 125.795 121.223 -0.111 0.000 2.345 511 L HA 0.468 4.811 4.340 0.006 0.000 0.274 511 L C -1.220 175.593 176.870 -0.095 0.000 0.999 511 L CA -0.230 54.552 54.840 -0.097 0.000 0.849 511 L CB 0.715 42.732 42.059 -0.071 0.000 1.220 511 L HN 0.456 nan 8.230 nan 0.000 0.422 512 L N 5.338 126.495 121.223 -0.109 0.000 2.417 512 L HA 0.370 4.714 4.340 0.006 0.000 0.259 512 L C 0.449 177.285 176.870 -0.057 0.000 1.023 512 L CA -0.507 54.281 54.840 -0.087 0.000 0.901 512 L CB 1.230 43.220 42.059 -0.115 0.000 1.227 512 L HN 0.618 nan 8.230 nan 0.000 0.454 513 D N 1.370 121.750 120.400 -0.034 0.000 2.117 513 D HA -0.098 4.545 4.640 0.006 0.000 0.198 513 D C 0.265 176.574 176.300 0.015 0.000 0.982 513 D CA 1.309 55.301 54.000 -0.013 0.000 0.828 513 D CB 0.172 40.966 40.800 -0.011 0.000 0.967 513 D HN 0.630 nan 8.370 nan 0.000 0.464 514 N N -1.281 117.433 118.700 0.024 0.000 2.404 514 N HA 0.086 4.829 4.740 0.006 0.000 0.297 514 N C 0.413 175.981 175.510 0.097 0.000 1.163 514 N CA -0.845 52.245 53.050 0.066 0.000 0.864 514 N CB 0.907 39.428 38.487 0.057 0.000 1.247 514 N HN -0.175 nan 8.380 nan 0.000 0.510 515 Y N 1.154 121.473 120.300 0.031 0.000 2.165 515 Y HA -0.238 4.315 4.550 0.006 0.000 0.286 515 Y C 2.424 178.355 175.900 0.052 0.000 1.155 515 Y CA 2.126 60.255 58.100 0.049 0.000 1.164 515 Y CB -0.555 37.928 38.460 0.038 0.000 0.978 515 Y HN 0.695 nan 8.280 nan 0.000 0.513 516 S N -0.015 115.665 115.700 -0.034 0.000 2.368 516 S HA -0.259 4.214 4.470 0.006 0.000 0.226 516 S C 1.795 176.309 174.600 -0.143 0.000 1.044 516 S CA 2.012 60.146 58.200 -0.109 0.000 1.062 516 S CB -0.621 62.583 63.200 0.006 0.000 0.931 516 S HN 0.659 nan 8.310 nan 0.000 0.440 517 D N 0.512 120.867 120.400 -0.075 0.000 2.117 517 D HA -0.067 4.577 4.640 0.006 0.000 0.197 517 D C 2.316 178.593 176.300 -0.038 0.000 0.987 517 D CA 0.936 54.906 54.000 -0.051 0.000 0.829 517 D CB -0.317 40.464 40.800 -0.033 0.000 0.961 517 D HN 0.435 nan 8.370 nan 0.000 0.460 518 R N -0.044 120.431 120.500 -0.041 0.000 2.081 518 R HA -0.094 4.249 4.340 0.006 0.000 0.235 518 R C 2.306 178.615 176.300 0.015 0.000 1.131 518 R CA 0.580 56.742 56.100 0.104 0.000 0.960 518 R CB -0.333 30.085 30.300 0.198 0.000 0.856 518 R HN 0.155 nan 8.270 nan 0.000 0.436 519 I N 1.205 121.599 120.570 -0.293 0.000 2.439 519 I HA -0.208 3.966 4.170 0.006 0.000 0.251 519 I C 2.320 178.361 176.117 -0.127 0.000 1.139 519 I CA 1.361 62.491 61.300 -0.284 0.000 1.438 519 I CB -0.253 37.428 38.000 -0.532 0.000 1.085 519 I HN 0.039 nan 8.210 nan 0.000 0.427 520 Q N 0.178 119.913 119.800 -0.108 0.000 2.061 520 Q HA -0.175 4.168 4.340 0.006 0.000 0.204 520 Q C 2.141 178.158 176.000 0.029 0.000 0.984 520 Q CA 2.771 58.550 55.803 -0.039 0.000 0.846 520 Q CB -0.546 28.169 28.738 -0.039 0.000 0.902 520 Q HN 0.406 nan 8.270 nan 0.000 0.421 521 V N 0.270 120.234 119.914 0.083 0.000 2.427 521 V HA -0.219 3.904 4.120 0.006 0.000 0.248 521 V C 2.281 178.493 176.094 0.198 0.000 1.051 521 V CA 1.577 64.000 62.300 0.205 0.000 1.048 521 V CB -0.536 31.456 31.823 0.280 0.000 0.666 521 V HN 0.363 nan 8.190 nan 0.000 0.456 522 L N -0.650 120.602 121.223 0.050 0.000 2.056 522 L HA -0.138 4.206 4.340 0.006 0.000 0.207 522 L C 2.817 179.659 176.870 -0.047 0.000 1.078 522 L CA 1.560 56.349 54.840 -0.085 0.000 0.749 522 L CB -0.595 41.343 42.059 -0.202 0.000 0.901 522 L HN 0.217 nan 8.230 nan 0.000 0.433 523 R N -0.028 120.457 120.500 -0.025 0.000 2.083 523 R HA -0.157 4.186 4.340 0.006 0.000 0.237 523 R C 2.086 178.385 176.300 -0.002 0.000 1.137 523 R CA 1.528 57.616 56.100 -0.020 0.000 0.951 523 R CB -0.508 29.776 30.300 -0.027 0.000 0.851 523 R HN 0.458 nan 8.270 nan 0.000 0.434 524 N N 0.637 119.356 118.700 0.031 0.000 2.244 524 N HA -0.160 4.584 4.740 0.006 0.000 0.183 524 N C 1.781 177.210 175.510 -0.136 0.000 1.016 524 N CA 0.996 54.073 53.050 0.046 0.000 0.866 524 N CB -0.059 38.513 38.487 0.142 0.000 0.980 524 N HN 0.273 nan 8.380 nan 0.000 0.430 525 M N 0.659 120.163 119.600 -0.160 0.000 2.132 525 M HA -0.103 4.380 4.480 0.006 0.000 0.263 525 M C 1.697 177.796 176.300 -0.335 0.000 1.065 525 M CA 1.280 56.309 55.300 -0.451 0.000 1.122 525 M CB 0.126 32.609 32.600 -0.195 0.000 1.365 525 M HN -0.149 nan 8.290 nan 0.000 0.411 526 V N -0.254 119.555 119.914 -0.175 0.000 2.453 526 V HA -0.244 3.880 4.120 0.006 0.000 0.247 526 V C 2.314 178.335 176.094 -0.121 0.000 1.048 526 V CA 2.077 64.287 62.300 -0.151 0.000 1.049 526 V CB -1.163 30.593 31.823 -0.111 0.000 0.672 526 V HN 0.590 nan 8.190 nan 0.000 0.457 527 H N -0.296 118.669 119.070 -0.174 0.000 2.353 527 H HA -0.179 4.381 4.556 0.005 0.000 0.300 527 H C 2.267 177.490 175.328 -0.175 0.000 1.090 527 H CA 2.234 58.210 56.048 -0.120 0.000 1.327 527 H CB -0.622 29.097 29.762 -0.073 0.000 1.383 527 H HN 0.395 nan 8.280 nan 0.000 0.508 528 C N 0.430 119.458 119.300 -0.455 0.000 2.413 528 C HA -0.067 4.397 4.460 0.006 0.000 0.276 528 C C 3.131 178.006 174.990 -0.190 0.000 1.236 528 C CA 1.145 59.743 59.018 -0.699 0.000 1.735 528 C CB -1.395 25.508 27.740 -1.395 0.000 2.031 528 C HN 0.785 nan 8.230 nan 0.000 0.474 529 A N 0.236 122.964 122.820 -0.154 0.000 1.902 529 A HA -0.244 4.079 4.320 0.006 0.000 0.217 529 A C 1.859 179.401 177.584 -0.070 0.000 1.181 529 A CA 2.338 54.366 52.037 -0.015 0.000 0.623 529 A CB -0.753 18.189 19.000 -0.096 0.000 0.818 529 A HN 0.574 nan 8.150 nan 0.000 0.443 530 D N -0.323 120.008 120.400 -0.115 0.000 2.178 530 D HA -0.072 4.572 4.640 0.006 0.000 0.201 530 D C 1.107 177.453 176.300 0.076 0.000 0.980 530 D CA 0.845 54.834 54.000 -0.019 0.000 0.842 530 D CB -0.122 40.691 40.800 0.022 0.000 0.948 530 D HN 0.396 nan 8.370 nan 0.000 0.472 531 L N 0.465 121.697 121.223 0.016 0.000 2.978 531 L HA 0.210 4.553 4.340 0.006 0.000 0.239 531 L C 1.318 178.318 176.870 0.218 0.000 1.293 531 L CA 0.012 54.899 54.840 0.079 0.000 1.085 531 L CB 0.108 42.109 42.059 -0.097 0.000 1.432 531 L HN 0.029 nan 8.230 nan 0.000 0.512 532 S N -3.029 112.762 115.700 0.152 0.000 2.535 532 S HA -0.014 4.460 4.470 0.006 0.000 0.214 532 S C 1.208 175.741 174.600 -0.111 0.000 0.980 532 S CA -0.126 58.160 58.200 0.143 0.000 0.907 532 S CB -0.173 63.135 63.200 0.180 0.000 0.790 532 S HN 0.504 nan 8.310 nan 0.000 0.510 533 N N 3.021 121.629 118.700 -0.152 0.000 2.036 533 N HA -0.071 4.672 4.740 0.006 0.000 0.195 533 N C -1.352 173.971 175.510 -0.312 0.000 1.037 533 N CA 1.588 54.548 53.050 -0.150 0.000 0.855 533 N CB -0.951 37.528 38.487 -0.014 0.000 1.033 533 N HN 0.420 nan 8.380 nan 0.000 0.423 534 P HA -0.056 nan 4.420 nan 0.000 0.239 534 P C 0.845 177.796 177.300 -0.581 0.000 1.184 534 P CA 1.157 63.515 63.100 -1.236 0.000 0.760 534 P CB -0.056 31.182 31.700 -0.770 0.000 0.884 535 T N -5.503 108.830 114.554 -0.370 0.000 3.040 535 T HA 0.167 4.520 4.350 0.006 0.000 0.250 535 T C 0.840 175.558 174.700 0.030 0.000 1.058 535 T CA -0.111 61.840 62.100 -0.248 0.000 0.988 535 T CB -0.134 68.418 68.868 -0.528 0.000 0.993 535 T HN -0.170 nan 8.240 nan 0.000 0.519 536 K N 2.167 122.565 120.400 -0.004 0.000 2.090 536 K HA 0.485 4.809 4.320 0.006 0.000 0.249 536 K C -2.797 173.857 176.600 0.090 0.000 0.995 536 K CA -2.806 53.502 56.287 0.034 0.000 0.914 536 K CB 0.204 32.710 32.500 0.010 0.000 1.057 536 K HN 0.046 nan 8.250 nan 0.000 0.462 537 P HA -0.076 nan 4.420 nan 0.000 0.265 537 P C 0.952 178.283 177.300 0.052 0.000 1.187 537 P CA -0.079 63.053 63.100 0.053 0.000 0.766 537 P CB 0.377 32.091 31.700 0.024 0.000 0.820 538 L N 3.702 124.922 121.223 -0.005 0.000 2.051 538 L HA -0.241 4.102 4.340 0.006 0.000 0.214 538 L C 2.010 178.772 176.870 -0.180 0.000 1.076 538 L CA 1.981 56.764 54.840 -0.094 0.000 0.758 538 L CB -1.012 40.857 42.059 -0.317 0.000 0.890 538 L HN 0.453 nan 8.230 nan 0.000 0.433 539 E N -0.763 119.325 120.200 -0.187 0.000 2.118 539 E HA -0.228 4.125 4.350 0.006 0.000 0.195 539 E C 2.138 178.589 176.600 -0.249 0.000 0.992 539 E CA 1.623 57.884 56.400 -0.233 0.000 0.804 539 E CB -0.116 29.468 29.700 -0.194 0.000 0.741 539 E HN 0.610 nan 8.360 nan 0.000 0.458 540 L N -0.321 120.828 121.223 -0.125 0.000 2.068 540 L HA -0.146 4.197 4.340 0.006 0.000 0.204 540 L C 2.589 179.492 176.870 0.056 0.000 1.076 540 L CA 0.811 55.587 54.840 -0.107 0.000 0.753 540 L CB -0.849 41.310 42.059 0.166 0.000 0.910 540 L HN 0.233 nan 8.230 nan 0.000 0.439 541 Y N 1.941 122.316 120.300 0.124 0.000 2.139 541 Y HA -0.283 4.270 4.550 0.006 0.000 0.282 541 Y C 2.702 178.713 175.900 0.184 0.000 1.179 541 Y CA 1.537 59.796 58.100 0.265 0.000 1.161 541 Y CB -0.533 38.048 38.460 0.201 0.000 0.970 541 Y HN 0.044 nan 8.280 nan 0.000 0.511 542 R N -0.277 120.176 120.500 -0.079 0.000 2.092 542 R HA -0.170 4.174 4.340 0.006 0.000 0.231 542 R C 2.355 178.574 176.300 -0.135 0.000 1.119 542 R CA 1.664 57.656 56.100 -0.180 0.000 0.970 542 R CB -0.275 29.827 30.300 -0.330 0.000 0.864 542 R HN 0.521 nan 8.270 nan 0.000 0.440 543 Q N -0.717 118.924 119.800 -0.265 0.000 2.079 543 Q HA -0.176 4.167 4.340 0.006 0.000 0.200 543 Q C 1.815 177.731 176.000 -0.138 0.000 0.974 543 Q CA 1.532 57.098 55.803 -0.395 0.000 0.840 543 Q CB -0.125 28.017 28.738 -0.994 0.000 0.898 543 Q HN 0.457 nan 8.270 nan 0.000 0.430 544 W N 0.520 121.923 121.300 0.172 0.000 2.338 544 W HA -0.203 4.460 4.660 0.005 0.000 0.304 544 W C 2.454 179.066 176.519 0.154 0.000 1.212 544 W CA 1.086 58.596 57.345 0.276 0.000 1.264 544 W CB -0.364 29.317 29.460 0.367 0.000 1.142 544 W HN 0.105 nan 8.180 nan 0.000 0.512 545 T N -0.010 114.708 114.554 0.273 0.000 2.708 545 T HA -0.206 4.147 4.350 0.006 0.000 0.266 545 T C 1.076 175.749 174.700 -0.044 0.000 1.037 545 T CA 1.752 63.876 62.100 0.040 0.000 1.146 545 T CB -0.616 68.231 68.868 -0.035 0.000 0.865 545 T HN 0.011 nan 8.240 nan 0.000 0.435 546 D N 0.860 121.250 120.400 -0.018 0.000 2.149 546 D HA -0.095 4.548 4.640 0.006 0.000 0.194 546 D C 2.368 178.634 176.300 -0.056 0.000 1.001 546 D CA 1.150 55.120 54.000 -0.050 0.000 0.849 546 D CB -0.193 40.572 40.800 -0.058 0.000 0.939 546 D HN 0.341 nan 8.370 nan 0.000 0.449 547 R N -0.421 120.098 120.500 0.032 0.000 2.073 547 R HA -0.006 4.337 4.340 0.006 0.000 0.229 547 R C 2.300 178.597 176.300 -0.004 0.000 1.120 547 R CA 0.401 56.556 56.100 0.091 0.000 0.967 547 R CB -0.277 30.183 30.300 0.266 0.000 0.862 547 R HN 0.128 nan 8.270 nan 0.000 0.436 548 I N 0.598 121.080 120.570 -0.147 0.000 2.394 548 I HA -0.220 3.953 4.170 0.006 0.000 0.251 548 I C 1.742 177.449 176.117 -0.684 0.000 1.136 548 I CA 1.468 62.396 61.300 -0.619 0.000 1.425 548 I CB 0.044 37.399 38.000 -1.074 0.000 1.079 548 I HN 0.107 nan 8.210 nan 0.000 0.425 549 M N 0.193 119.442 119.600 -0.585 0.000 2.132 549 M HA -0.028 4.455 4.480 0.006 0.000 0.263 549 M C 2.500 178.335 176.300 -0.776 0.000 1.065 549 M CA 1.707 56.520 55.300 -0.811 0.000 1.122 549 M CB -2.002 30.140 32.600 -0.763 0.000 1.365 549 M HN 0.339 nan 8.290 nan 0.000 0.411 550 A N 0.051 122.652 122.820 -0.364 0.000 1.917 550 A HA -0.234 4.090 4.320 0.006 0.000 0.219 550 A C 2.218 179.774 177.584 -0.046 0.000 1.182 550 A CA 2.206 54.168 52.037 -0.124 0.000 0.633 550 A CB -0.841 18.141 19.000 -0.031 0.000 0.819 550 A HN 0.603 nan 8.150 nan 0.000 0.448 551 E N -1.474 118.697 120.200 -0.049 0.000 2.047 551 E HA -0.149 4.205 4.350 0.006 0.000 0.191 551 E C 1.727 178.435 176.600 0.180 0.000 0.987 551 E CA 1.027 57.470 56.400 0.071 0.000 0.799 551 E CB -0.214 29.541 29.700 0.091 0.000 0.752 551 E HN 0.510 nan 8.360 nan 0.000 0.449 552 F N 0.280 120.124 119.950 -0.176 0.000 2.095 552 F HA -0.193 4.337 4.527 0.005 0.000 0.298 552 F C 2.101 177.928 175.800 0.045 0.000 1.104 552 F CA 0.961 58.889 58.000 -0.121 0.000 1.232 552 F CB -0.857 38.007 39.000 -0.226 0.000 0.987 552 F HN 0.130 nan 8.300 nan 0.000 0.475 553 F N 0.158 120.194 119.950 0.143 0.000 2.171 553 F HA -0.191 4.340 4.527 0.006 0.000 0.300 553 F C 2.583 178.391 175.800 0.014 0.000 1.090 553 F CA 1.027 59.052 58.000 0.042 0.000 1.293 553 F CB -1.561 37.443 39.000 0.006 0.000 1.013 553 F HN 0.103 nan 8.300 nan 0.000 0.486 554 Q N 0.448 120.373 119.800 0.209 0.000 2.096 554 Q HA -0.268 4.076 4.340 0.006 0.000 0.204 554 Q C 2.303 178.334 176.000 0.052 0.000 0.982 554 Q CA 1.854 57.721 55.803 0.106 0.000 0.850 554 Q CB -0.263 28.520 28.738 0.076 0.000 0.901 554 Q HN 0.561 nan 8.270 nan 0.000 0.422 555 Q N -0.846 118.971 119.800 0.029 0.000 2.050 555 Q HA -0.144 4.200 4.340 0.006 0.000 0.202 555 Q C 1.920 177.937 176.000 0.029 0.000 0.980 555 Q CA 1.613 57.379 55.803 -0.062 0.000 0.840 555 Q CB -0.361 28.305 28.738 -0.120 0.000 0.898 555 Q HN 0.485 nan 8.270 nan 0.000 0.424 556 G N 0.622 109.466 108.800 0.072 0.000 2.440 556 G HA2 -0.286 3.678 3.960 0.006 0.000 0.218 556 G HA3 -0.286 3.678 3.960 0.006 0.000 0.218 556 G C 0.945 175.887 174.900 0.070 0.000 1.154 556 G CA 1.087 46.236 45.100 0.081 0.000 0.767 556 G HN 0.389 nan 8.290 nan 0.000 0.552 557 D N 0.469 120.906 120.400 0.061 0.000 2.123 557 D HA -0.062 4.581 4.640 0.006 0.000 0.196 557 D C 2.716 179.060 176.300 0.073 0.000 0.992 557 D CA 0.706 54.736 54.000 0.051 0.000 0.833 557 D CB -0.206 40.620 40.800 0.043 0.000 0.954 557 D HN 0.290 nan 8.370 nan 0.000 0.455 558 R N 0.507 121.059 120.500 0.087 0.000 2.092 558 R HA -0.033 4.311 4.340 0.006 0.000 0.231 558 R C 2.243 178.668 176.300 0.208 0.000 1.119 558 R CA 0.845 57.027 56.100 0.137 0.000 0.970 558 R CB -0.093 30.273 30.300 0.112 0.000 0.864 558 R HN 0.302 nan 8.270 nan 0.000 0.440 559 E N 0.337 120.673 120.200 0.227 0.000 2.085 559 E HA -0.214 4.139 4.350 0.006 0.000 0.194 559 E C 2.088 178.744 176.600 0.094 0.000 0.994 559 E CA 0.980 57.489 56.400 0.180 0.000 0.801 559 E CB -0.073 29.724 29.700 0.162 0.000 0.743 559 E HN 0.209 nan 8.360 nan 0.000 0.453 560 R N 1.108 121.657 120.500 0.082 0.000 2.081 560 R HA -0.175 4.168 4.340 0.006 0.000 0.235 560 R C 1.971 178.304 176.300 0.055 0.000 1.131 560 R CA 1.527 57.663 56.100 0.061 0.000 0.960 560 R CB 0.009 30.347 30.300 0.063 0.000 0.856 560 R HN 0.189 nan 8.270 nan 0.000 0.436 561 E N -0.270 119.969 120.200 0.064 0.000 2.160 561 E HA -0.209 4.145 4.350 0.006 0.000 0.195 561 E C 1.921 178.548 176.600 0.045 0.000 0.991 561 E CA 1.204 57.636 56.400 0.054 0.000 0.810 561 E CB 0.032 29.770 29.700 0.064 0.000 0.742 561 E HN 0.322 nan 8.360 nan 0.000 0.466 562 R N -0.886 119.644 120.500 0.050 0.000 2.300 562 R HA 0.086 4.430 4.340 0.006 0.000 0.199 562 R C 1.124 177.427 176.300 0.004 0.000 0.920 562 R CA 0.477 56.592 56.100 0.024 0.000 1.046 562 R CB 0.645 30.955 30.300 0.018 0.000 0.984 562 R HN 0.229 nan 8.270 nan 0.000 0.493 563 G N 1.352 110.160 108.800 0.013 0.000 2.153 563 G HA2 -0.319 3.645 3.960 0.006 0.000 0.252 563 G HA3 -0.319 3.645 3.960 0.006 0.000 0.252 563 G C 0.161 175.058 174.900 -0.006 0.000 0.994 563 G CA 0.198 45.300 45.100 0.005 0.000 0.698 563 G HN 0.166 nan 8.290 nan 0.000 0.521 564 M N -0.098 119.497 119.600 -0.009 0.000 2.228 564 M HA 0.433 4.916 4.480 0.006 0.000 0.326 564 M C 0.704 177.002 176.300 -0.003 0.000 1.122 564 M CA -0.376 54.909 55.300 -0.026 0.000 1.161 564 M CB 0.539 33.105 32.600 -0.056 0.000 1.437 564 M HN 0.181 nan 8.290 nan 0.000 0.465 565 E N 1.663 121.857 120.200 -0.010 0.000 2.366 565 E HA 0.162 4.516 4.350 0.006 0.000 0.266 565 E C -1.108 175.499 176.600 0.013 0.000 1.015 565 E CA 0.125 56.526 56.400 0.001 0.000 0.906 565 E CB 0.245 29.942 29.700 -0.005 0.000 0.979 565 E HN 0.369 nan 8.360 nan 0.000 0.443 566 I N 4.011 124.595 120.570 0.023 0.000 2.517 566 I HA -0.012 4.162 4.170 0.006 0.000 0.285 566 I C 0.546 176.673 176.117 0.017 0.000 1.106 566 I CA -0.046 61.273 61.300 0.033 0.000 1.402 566 I CB 0.738 38.761 38.000 0.039 0.000 1.399 566 I HN 0.469 nan 8.210 nan 0.000 0.535 567 S N 7.612 123.317 115.700 0.007 0.000 2.569 567 S HA 0.068 4.542 4.470 0.006 0.000 0.274 567 S C -2.100 172.475 174.600 -0.043 0.000 1.353 567 S CA -0.737 57.444 58.200 -0.032 0.000 1.023 567 S CB -0.030 63.124 63.200 -0.076 0.000 0.876 567 S HN 0.419 nan 8.310 nan 0.000 0.540 568 P HA 0.082 nan 4.420 nan 0.000 0.262 568 P C 0.228 177.528 177.300 0.000 0.000 1.182 568 P CA 0.555 63.645 63.100 -0.015 0.000 0.761 568 P CB 0.022 31.714 31.700 -0.014 0.000 0.795 569 M N 0.078 119.729 119.600 0.084 0.000 2.856 569 M HA -0.259 4.225 4.480 0.006 0.000 0.189 569 M C 0.090 176.567 176.300 0.295 0.000 0.612 569 M CA 0.532 55.949 55.300 0.196 0.000 0.673 569 M CB -2.413 30.330 32.600 0.238 0.000 2.440 569 M HN 0.358 nan 8.290 nan 0.000 0.437 570 C N -0.094 119.308 119.300 0.170 0.000 2.906 570 C HA 0.170 4.633 4.460 0.006 0.000 0.274 570 C C 0.955 176.083 174.990 0.229 0.000 1.257 570 C CA -0.358 58.792 59.018 0.219 0.000 1.695 570 C CB -0.471 27.279 27.740 0.017 0.000 1.958 570 C HN 0.435 nan 8.230 nan 0.000 0.619 571 D N 1.562 122.042 120.400 0.133 0.000 2.396 571 D HA 0.085 4.729 4.640 0.006 0.000 0.225 571 D C 1.205 177.327 176.300 -0.298 0.000 1.121 571 D CA 0.001 53.975 54.000 -0.043 0.000 0.853 571 D CB 0.846 41.647 40.800 0.002 0.000 1.043 571 D HN 0.490 nan 8.370 nan 0.000 0.500 572 K N 3.392 123.346 120.400 -0.744 0.000 2.209 572 K HA -0.159 4.164 4.320 0.006 0.000 0.204 572 K C 0.986 177.174 176.600 -0.688 0.000 1.048 572 K CA 0.969 56.437 56.287 -1.364 0.000 0.940 572 K CB -0.074 31.617 32.500 -1.349 0.000 0.729 572 K HN 0.410 nan 8.250 nan 0.000 0.451 573 H N 1.303 120.205 119.070 -0.280 0.000 2.495 573 H HA -0.013 4.546 4.556 0.006 0.000 0.287 573 H C 0.775 176.042 175.328 -0.102 0.000 1.033 573 H CA 1.633 57.588 56.048 -0.154 0.000 1.307 573 H CB 0.288 29.990 29.762 -0.099 0.000 1.401 573 H HN 0.503 nan 8.280 nan 0.000 0.555 574 T N -1.905 112.649 114.554 0.001 0.000 3.741 574 T HA 0.701 5.054 4.350 0.006 0.000 0.242 574 T C -0.266 174.453 174.700 0.033 0.000 1.042 574 T CA -0.440 61.675 62.100 0.025 0.000 1.278 574 T CB -0.139 68.752 68.868 0.039 0.000 0.994 574 T HN 0.315 nan 8.240 nan 0.000 0.594 575 A N 0.518 123.358 122.820 0.034 0.000 2.414 575 A HA 0.832 5.155 4.320 0.006 0.000 0.306 575 A C -0.248 177.406 177.584 0.117 0.000 1.054 575 A CA -0.852 51.250 52.037 0.108 0.000 0.724 575 A CB 2.005 21.139 19.000 0.223 0.000 1.267 575 A HN 0.436 nan 8.150 nan 0.000 0.418 576 S N 2.107 117.875 115.700 0.113 0.000 2.532 576 S HA 0.351 4.824 4.470 0.006 0.000 0.318 576 S C 1.106 175.772 174.600 0.109 0.000 1.083 576 S CA -0.528 57.732 58.200 0.100 0.000 1.131 576 S CB 0.223 63.467 63.200 0.075 0.000 0.973 576 S HN 0.726 nan 8.310 nan 0.000 0.468 577 V N 5.219 125.210 119.914 0.127 0.000 2.324 577 V HA -0.182 3.942 4.120 0.006 0.000 0.250 577 V C 2.156 178.294 176.094 0.072 0.000 1.060 577 V CA 2.164 64.519 62.300 0.093 0.000 1.042 577 V CB -0.649 31.249 31.823 0.124 0.000 0.650 577 V HN 0.717 nan 8.190 nan 0.000 0.450 578 E N -0.279 120.008 120.200 0.146 0.000 2.076 578 E HA -0.102 4.252 4.350 0.006 0.000 0.190 578 E C 2.296 178.985 176.600 0.149 0.000 0.979 578 E CA 0.761 57.300 56.400 0.232 0.000 0.807 578 E CB -0.230 29.615 29.700 0.242 0.000 0.761 578 E HN 0.483 nan 8.360 nan 0.000 0.454 579 K N 0.334 120.803 120.400 0.115 0.000 2.057 579 K HA -0.047 4.276 4.320 0.006 0.000 0.207 579 K C 2.302 178.977 176.600 0.125 0.000 1.049 579 K CA 1.231 57.593 56.287 0.125 0.000 0.931 579 K CB -0.148 32.413 32.500 0.101 0.000 0.714 579 K HN -0.005 nan 8.250 nan 0.000 0.440 580 S N 1.168 116.919 115.700 0.085 0.000 2.368 580 S HA -0.137 4.337 4.470 0.006 0.000 0.225 580 S C 1.899 176.544 174.600 0.076 0.000 1.030 580 S CA 1.077 59.318 58.200 0.068 0.000 0.999 580 S CB -0.105 63.107 63.200 0.020 0.000 0.844 580 S HN 0.260 nan 8.310 nan 0.000 0.459 581 Q N 0.749 120.540 119.800 -0.016 0.000 2.084 581 Q HA -0.033 4.310 4.340 0.006 0.000 0.202 581 Q C 2.442 178.541 176.000 0.164 0.000 0.978 581 Q CA 0.994 56.786 55.803 -0.018 0.000 0.844 581 Q CB -0.911 27.474 28.738 -0.587 0.000 0.898 581 Q HN 0.430 nan 8.270 nan 0.000 0.426 582 V N 0.332 120.351 119.914 0.176 0.000 2.295 582 V HA -0.204 3.919 4.120 0.006 0.000 0.246 582 V C 2.329 178.574 176.094 0.252 0.000 1.049 582 V CA 1.985 64.430 62.300 0.242 0.000 1.024 582 V CB -1.275 30.725 31.823 0.295 0.000 0.648 582 V HN 0.450 nan 8.190 nan 0.000 0.447 583 G N -0.888 108.080 108.800 0.281 0.000 2.442 583 G HA2 -0.319 3.645 3.960 0.006 0.000 0.219 583 G HA3 -0.319 3.645 3.960 0.006 0.000 0.219 583 G C 1.537 176.696 174.900 0.432 0.000 1.141 583 G CA 1.021 46.352 45.100 0.385 0.000 0.763 583 G HN 0.451 nan 8.290 nan 0.000 0.554 584 F N 1.574 121.617 119.950 0.154 0.000 2.102 584 F HA 0.019 4.549 4.527 0.005 0.000 0.298 584 F C 2.491 178.369 175.800 0.130 0.000 1.105 584 F CA 0.839 58.906 58.000 0.111 0.000 1.239 584 F CB -0.452 38.576 39.000 0.046 0.000 0.991 584 F HN 0.122 nan 8.300 nan 0.000 0.474 585 I N 0.079 120.696 120.570 0.079 0.000 2.142 585 I HA -0.301 3.873 4.170 0.006 0.000 0.240 585 I C 2.137 178.279 176.117 0.042 0.000 1.078 585 I CA 1.643 62.932 61.300 -0.018 0.000 1.343 585 I CB -0.675 37.369 38.000 0.074 0.000 1.046 585 I HN 0.029 nan 8.210 nan 0.000 0.405 586 D N 0.138 120.575 120.400 0.062 0.000 2.123 586 D HA -0.202 4.442 4.640 0.006 0.000 0.196 586 D C 2.013 178.230 176.300 -0.138 0.000 0.992 586 D CA 1.823 55.776 54.000 -0.078 0.000 0.833 586 D CB -0.222 40.487 40.800 -0.151 0.000 0.954 586 D HN 0.407 nan 8.370 nan 0.000 0.455 587 Y N -0.774 119.572 120.300 0.077 0.000 2.503 587 Y HA 0.123 4.677 4.550 0.005 0.000 0.277 587 Y C 1.994 177.943 175.900 0.082 0.000 1.102 587 Y CA 0.182 58.337 58.100 0.091 0.000 1.261 587 Y CB 0.622 39.144 38.460 0.103 0.000 1.096 587 Y HN -0.061 nan 8.280 nan 0.000 0.546 588 I N -2.504 118.137 120.570 0.119 0.000 3.650 588 I HA -0.004 4.170 4.170 0.006 0.000 0.261 588 I C 1.841 177.897 176.117 -0.101 0.000 1.154 588 I CA 0.539 61.791 61.300 -0.080 0.000 1.418 588 I CB -0.867 36.985 38.000 -0.247 0.000 1.539 588 I HN -0.138 nan 8.210 nan 0.000 0.449 589 V N 1.416 121.186 119.914 -0.240 0.000 2.379 589 V HA -0.200 3.923 4.120 0.006 0.000 0.245 589 V C 2.552 178.712 176.094 0.110 0.000 1.044 589 V CA 1.849 64.052 62.300 -0.162 0.000 1.036 589 V CB -0.946 30.628 31.823 -0.415 0.000 0.664 589 V HN 0.461 nan 8.190 nan 0.000 0.453 590 H N 1.006 120.085 119.070 0.015 0.000 2.326 590 H HA -0.072 4.488 4.556 0.006 0.000 0.301 590 H C -0.150 175.239 175.328 0.101 0.000 1.081 590 H CA 1.977 58.069 56.048 0.073 0.000 1.334 590 H CB -0.830 28.944 29.762 0.019 0.000 1.385 590 H HN 0.326 nan 8.280 nan 0.000 0.504 591 P HA -0.138 nan 4.420 nan 0.000 0.217 591 P C 1.926 179.255 177.300 0.049 0.000 1.150 591 P CA 0.697 63.849 63.100 0.088 0.000 0.832 591 P CB -0.139 31.646 31.700 0.141 0.000 0.787 592 L N -1.529 119.743 121.223 0.082 0.000 1.994 592 L HA -0.065 4.278 4.340 0.006 0.000 0.208 592 L C 2.092 178.906 176.870 -0.094 0.000 1.071 592 L CA 1.830 56.670 54.840 -0.001 0.000 0.745 592 L CB -1.498 40.541 42.059 -0.033 0.000 0.892 592 L HN -0.060 nan 8.230 nan 0.000 0.431 593 W N 0.242 121.506 121.300 -0.059 0.000 2.388 593 W HA -0.111 4.552 4.660 0.005 0.000 0.294 593 W C 2.680 179.167 176.519 -0.052 0.000 1.212 593 W CA 1.419 58.736 57.345 -0.046 0.000 1.271 593 W CB -0.140 29.256 29.460 -0.107 0.000 1.126 593 W HN 0.278 nan 8.180 nan 0.000 0.535 594 E N -0.309 119.884 120.200 -0.011 0.000 2.058 594 E HA -0.216 4.138 4.350 0.006 0.000 0.194 594 E C 1.851 178.454 176.600 0.005 0.000 0.997 594 E CA 2.095 58.445 56.400 -0.083 0.000 0.801 594 E CB -0.127 29.431 29.700 -0.237 0.000 0.746 594 E HN 0.127 nan 8.360 nan 0.000 0.450 595 T N 0.691 115.251 114.554 0.009 0.000 2.821 595 T HA -0.169 4.184 4.350 0.006 0.000 0.267 595 T C 1.242 175.956 174.700 0.023 0.000 1.046 595 T CA 1.029 63.132 62.100 0.006 0.000 1.139 595 T CB -0.409 68.460 68.868 0.002 0.000 0.871 595 T HN 0.428 nan 8.240 nan 0.000 0.454 596 W N 2.189 123.415 121.300 -0.123 0.000 2.355 596 W HA -0.119 4.544 4.660 0.005 0.000 0.309 596 W C 2.525 179.022 176.519 -0.036 0.000 1.206 596 W CA 1.299 58.561 57.345 -0.138 0.000 1.284 596 W CB -0.581 28.681 29.460 -0.331 0.000 1.145 596 W HN 0.302 nan 8.180 nan 0.000 0.502 597 A N 0.806 123.724 122.820 0.163 0.000 1.940 597 A HA -0.265 4.059 4.320 0.006 0.000 0.219 597 A C 1.605 179.189 177.584 -0.000 0.000 1.176 597 A CA 2.312 54.403 52.037 0.090 0.000 0.631 597 A CB -1.061 18.030 19.000 0.151 0.000 0.814 597 A HN 0.281 nan 8.150 nan 0.000 0.446 598 D N -0.656 119.728 120.400 -0.026 0.000 2.117 598 D HA -0.110 4.533 4.640 0.006 0.000 0.197 598 D C 1.810 178.038 176.300 -0.121 0.000 0.987 598 D CA 1.116 55.080 54.000 -0.059 0.000 0.829 598 D CB -0.369 40.388 40.800 -0.072 0.000 0.961 598 D HN 0.353 nan 8.370 nan 0.000 0.460 599 L N 0.660 121.746 121.223 -0.228 0.000 2.012 599 L HA -0.136 4.208 4.340 0.006 0.000 0.210 599 L C 1.888 178.553 176.870 -0.341 0.000 1.073 599 L CA 1.445 56.088 54.840 -0.327 0.000 0.748 599 L CB -0.286 41.465 42.059 -0.515 0.000 0.891 599 L HN 0.100 nan 8.230 nan 0.000 0.431 600 V N -3.159 116.498 119.914 -0.427 0.000 3.514 600 V HA 0.120 4.243 4.120 0.006 0.000 0.301 600 V C 1.147 177.159 176.094 -0.137 0.000 1.346 600 V CA -0.509 61.599 62.300 -0.318 0.000 1.156 600 V CB -1.670 29.910 31.823 -0.405 0.000 1.029 600 V HN 0.417 nan 8.190 nan 0.000 0.428 601 H N 4.037 123.009 119.070 -0.163 0.000 3.195 601 H HA 0.058 4.617 4.556 0.006 0.000 0.302 601 H C -1.708 173.572 175.328 -0.081 0.000 0.950 601 H CA 0.169 56.157 56.048 -0.100 0.000 1.398 601 H CB 1.668 31.378 29.762 -0.086 0.000 1.377 601 H HN 0.365 nan 8.280 nan 0.000 0.572 602 P HA 0.108 nan 4.420 nan 0.000 0.269 602 P C 0.198 177.328 177.300 -0.283 0.000 1.478 602 P CA -0.198 62.476 63.100 -0.710 0.000 1.045 602 P CB 0.420 31.669 31.700 -0.751 0.000 1.512 603 D N 1.209 121.505 120.400 -0.173 0.000 2.221 603 D HA -0.095 4.548 4.640 0.006 0.000 0.204 603 D C 1.505 177.760 176.300 -0.076 0.000 0.982 603 D CA 1.217 55.156 54.000 -0.102 0.000 0.857 603 D CB -0.216 40.546 40.800 -0.063 0.000 0.934 603 D HN 0.243 nan 8.370 nan 0.000 0.475 604 A N 0.133 122.927 122.820 -0.043 0.000 2.465 604 A HA 0.089 4.412 4.320 0.006 0.000 0.255 604 A C 1.775 179.338 177.584 -0.034 0.000 1.274 604 A CA -0.131 51.901 52.037 -0.008 0.000 0.920 604 A CB 0.235 19.355 19.000 0.200 0.000 1.033 604 A HN -0.074 nan 8.150 nan 0.000 0.516 605 Q N 1.161 120.927 119.800 -0.056 0.000 2.077 605 Q HA -0.241 4.102 4.340 0.006 0.000 0.206 605 Q C 1.719 177.691 176.000 -0.047 0.000 0.989 605 Q CA 2.570 58.351 55.803 -0.037 0.000 0.853 605 Q CB -0.312 28.392 28.738 -0.056 0.000 0.907 605 Q HN 0.727 nan 8.270 nan 0.000 0.418 606 E N -0.689 119.466 120.200 -0.075 0.000 2.110 606 E HA -0.162 4.191 4.350 0.006 0.000 0.193 606 E C 1.851 178.384 176.600 -0.112 0.000 0.988 606 E CA 1.343 57.699 56.400 -0.074 0.000 0.804 606 E CB -0.263 29.396 29.700 -0.069 0.000 0.745 606 E HN 0.525 nan 8.360 nan 0.000 0.458 607 I N 0.038 120.483 120.570 -0.209 0.000 2.226 607 I HA -0.244 3.930 4.170 0.006 0.000 0.245 607 I C 2.151 178.128 176.117 -0.234 0.000 1.100 607 I CA 0.478 61.576 61.300 -0.338 0.000 1.374 607 I CB -0.141 37.485 38.000 -0.623 0.000 1.057 607 I HN 0.243 nan 8.210 nan 0.000 0.413 608 L N 0.503 121.656 121.223 -0.118 0.000 2.046 608 L HA -0.245 4.098 4.340 0.006 0.000 0.208 608 L C 2.015 178.890 176.870 0.008 0.000 1.077 608 L CA 1.942 56.764 54.840 -0.031 0.000 0.747 608 L CB -0.847 41.228 42.059 0.028 0.000 0.896 608 L HN 0.221 nan 8.230 nan 0.000 0.432 609 D N -1.342 119.058 120.400 0.000 0.000 2.097 609 D HA -0.163 4.481 4.640 0.006 0.000 0.195 609 D C 2.019 178.334 176.300 0.025 0.000 0.989 609 D CA 1.872 55.885 54.000 0.022 0.000 0.827 609 D CB -0.232 40.576 40.800 0.013 0.000 0.966 609 D HN 0.328 nan 8.370 nan 0.000 0.456 610 T N 1.499 116.053 114.554 0.001 0.000 2.746 610 T HA -0.155 4.199 4.350 0.006 0.000 0.267 610 T C 1.942 176.657 174.700 0.026 0.000 1.039 610 T CA 0.567 62.677 62.100 0.017 0.000 1.142 610 T CB -0.366 68.508 68.868 0.011 0.000 0.866 610 T HN 0.026 nan 8.240 nan 0.000 0.444 611 L N 1.429 122.640 121.223 -0.020 0.000 2.012 611 L HA -0.084 4.259 4.340 0.006 0.000 0.210 611 L C 2.294 179.216 176.870 0.087 0.000 1.073 611 L CA 1.827 56.661 54.840 -0.009 0.000 0.748 611 L CB -0.723 41.304 42.059 -0.053 0.000 0.891 611 L HN 0.267 nan 8.230 nan 0.000 0.431 612 E N -0.676 119.582 120.200 0.097 0.000 2.077 612 E HA -0.224 4.129 4.350 0.006 0.000 0.193 612 E C 1.823 178.485 176.600 0.103 0.000 0.989 612 E CA 1.354 57.807 56.400 0.089 0.000 0.800 612 E CB -0.164 29.582 29.700 0.077 0.000 0.746 612 E HN 0.536 nan 8.360 nan 0.000 0.452 613 D N 0.388 120.853 120.400 0.108 0.000 2.144 613 D HA -0.121 4.523 4.640 0.006 0.000 0.199 613 D C 1.591 178.019 176.300 0.214 0.000 0.984 613 D CA 0.809 54.891 54.000 0.136 0.000 0.834 613 D CB -0.283 40.581 40.800 0.106 0.000 0.955 613 D HN 0.077 nan 8.370 nan 0.000 0.465 614 N N 0.403 119.244 118.700 0.235 0.000 2.270 614 N HA -0.093 4.651 4.740 0.006 0.000 0.181 614 N C 1.724 177.543 175.510 0.514 0.000 1.016 614 N CA 0.304 53.584 53.050 0.383 0.000 0.870 614 N CB -0.131 38.616 38.487 0.434 0.000 0.979 614 N HN 0.141 nan 8.380 nan 0.000 0.431 615 R N 1.365 122.086 120.500 0.368 0.000 2.073 615 R HA -0.112 4.231 4.340 0.006 0.000 0.234 615 R C 0.697 177.204 176.300 0.344 0.000 1.134 615 R CA 1.418 57.723 56.100 0.341 0.000 0.952 615 R CB -0.318 30.084 30.300 0.170 0.000 0.850 615 R HN 0.118 nan 8.270 nan 0.000 0.433 616 D N -0.488 120.068 120.400 0.260 0.000 2.116 616 D HA -0.216 4.428 4.640 0.006 0.000 0.193 616 D C 1.489 177.961 176.300 0.288 0.000 0.998 616 D CA 1.270 55.416 54.000 0.242 0.000 0.836 616 D CB -0.594 40.310 40.800 0.174 0.000 0.951 616 D HN 0.354 nan 8.370 nan 0.000 0.449 617 W N 0.279 121.657 121.300 0.130 0.000 2.335 617 W HA -0.263 4.400 4.660 0.006 0.000 0.311 617 W C 2.095 178.612 176.519 -0.004 0.000 1.213 617 W CA 1.400 58.760 57.345 0.025 0.000 1.274 617 W CB -0.574 28.853 29.460 -0.055 0.000 1.148 617 W HN -0.007 nan 8.180 nan 0.000 0.498 618 Y N -1.433 119.109 120.300 0.403 0.000 2.352 618 Y HA -0.222 4.331 4.550 0.006 0.000 0.292 618 Y C 2.219 178.167 175.900 0.080 0.000 1.136 618 Y CA 1.967 60.200 58.100 0.222 0.000 1.227 618 Y CB -1.225 37.420 38.460 0.310 0.000 0.991 618 Y HN 0.072 nan 8.280 nan 0.000 0.545 619 Y N 0.472 120.870 120.300 0.163 0.000 2.133 619 Y HA -0.235 4.318 4.550 0.006 0.000 0.287 619 Y C 2.448 178.326 175.900 -0.036 0.000 1.134 619 Y CA 1.846 59.988 58.100 0.070 0.000 1.133 619 Y CB -0.477 38.027 38.460 0.075 0.000 0.987 619 Y HN 0.021 nan 8.280 nan 0.000 0.502 620 S N -0.217 115.444 115.700 -0.065 0.000 2.561 620 S HA 0.112 4.585 4.470 0.006 0.000 0.225 620 S C 1.703 176.087 174.600 -0.361 0.000 0.977 620 S CA 0.462 58.535 58.200 -0.211 0.000 0.926 620 S CB -0.225 62.907 63.200 -0.114 0.000 0.769 620 S HN 0.498 nan 8.310 nan 0.000 0.533 621 A N 0.827 123.369 122.820 -0.464 0.000 2.267 621 A HA 0.440 4.763 4.320 0.006 0.000 0.213 621 A C 0.868 178.272 177.584 -0.300 0.000 1.192 621 A CA -0.389 51.317 52.037 -0.552 0.000 0.851 621 A CB -0.284 18.080 19.000 -1.061 0.000 0.881 621 A HN 0.429 nan 8.150 nan 0.000 0.494 622 I N 0.000 120.431 120.570 -0.231 0.000 2.984 622 I HA 0.000 4.173 4.170 0.006 0.000 0.288 622 I CA 0.000 61.207 61.300 -0.155 0.000 1.566 622 I CB 0.000 37.883 38.000 -0.195 0.000 1.214 622 I HN 0.000 nan 8.210 nan 0.000 0.494