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 1o0v_1_B DATA FIRST_RESID 228 DATA SEQUENCE DFTPPTVKIL QSSCDGGGHF PPTIQLcLVS GYTPGTIQIT WLEDGQVMDV DATA SEQUENCE DLSTASTTQE GELASTQSEL TLSQKHWLSD RTYTcQVTYQ GHTFEDSTKK DATA SEQUENCE CADSNPRGVS AYLSRPSPFD LFIRKSPTIT cLVVDLAPSK GTVQLTWSRA DATA SEQUENCE SGKPVNHSTR KEEKQRNGTL TVTSTLPVGT RDWIEGETYQ cRVTHPHLPR DATA SEQUENCE ALMRSTTKTS GPRAAPEVYA FATPEWPGSR DKRTLAcLIQ NFMPEDISVQ DATA SEQUENCE WLHNEVQLPD ARHSTTQPRK TKGSGFFVFS RLEVTRAEWE QKDEFIcRAV DATA SEQUENCE HEAASPSQTV QRAVSVNPG 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 228 D HA 0.000 nan 4.640 nan 0.000 0.175 228 D C 0.000 176.366 176.300 0.110 0.000 2.045 228 D CA 0.000 54.049 54.000 0.081 0.000 0.868 228 D CB 0.000 40.853 40.800 0.089 0.000 0.688 229 F N 2.186 122.157 119.950 0.036 0.000 2.538 229 F HA 0.361 4.888 4.527 -0.000 0.000 0.382 229 F C 0.508 176.347 175.800 0.066 0.000 1.069 229 F CA 0.029 58.064 58.000 0.059 0.000 1.138 229 F CB 0.039 39.082 39.000 0.071 0.000 1.068 229 F HN 0.314 nan 8.300 nan 0.000 0.556 230 T N 6.878 121.106 114.554 -0.544 0.000 2.749 230 T HA 0.388 4.738 4.350 -0.000 0.000 0.295 230 T C -2.708 171.554 174.700 -0.729 0.000 0.936 230 T CA -1.958 59.855 62.100 -0.478 0.000 1.060 230 T CB 0.914 69.633 68.868 -0.248 0.000 0.904 230 T HN 0.468 nan 8.240 nan 0.000 0.500 231 P HA 0.324 nan 4.420 nan 0.000 0.282 231 P C -2.560 174.705 177.300 -0.058 0.000 1.262 231 P CA -1.553 61.423 63.100 -0.206 0.000 0.773 231 P CB 0.100 31.750 31.700 -0.083 0.000 0.879 232 P HA 0.066 nan 4.420 nan 0.000 0.270 232 P C -0.253 177.131 177.300 0.140 0.000 1.221 232 P CA 0.630 63.823 63.100 0.154 0.000 0.788 232 P CB 0.175 32.005 31.700 0.217 0.000 0.904 233 T N -2.482 112.128 114.554 0.093 0.000 3.237 233 T HA 0.435 4.785 4.350 -0.000 0.000 0.319 233 T C -0.791 173.931 174.700 0.037 0.000 1.037 233 T CA -0.741 61.392 62.100 0.054 0.000 1.048 233 T CB 0.233 69.107 68.868 0.010 0.000 1.081 233 T HN 0.017 nan 8.240 nan 0.000 0.455 234 V N 3.445 123.384 119.914 0.041 0.000 2.439 234 V HA 0.689 4.809 4.120 -0.000 0.000 0.282 234 V C 0.167 176.263 176.094 0.003 0.000 1.039 234 V CA -0.449 61.852 62.300 0.002 0.000 0.913 234 V CB 1.414 33.231 31.823 -0.010 0.000 0.983 234 V HN 1.015 nan 8.190 nan 0.000 0.460 235 K N 4.792 125.193 120.400 0.001 0.000 2.498 235 K HA 0.659 4.979 4.320 -0.000 0.000 0.254 235 K C -1.772 174.850 176.600 0.035 0.000 0.933 235 K CA -0.690 55.610 56.287 0.021 0.000 0.806 235 K CB 2.062 34.575 32.500 0.022 0.000 1.301 235 K HN 0.607 nan 8.250 nan 0.000 0.432 236 I N 5.764 126.373 120.570 0.065 0.000 2.410 236 I HA 0.292 4.461 4.170 -0.000 0.000 0.286 236 I C -0.514 175.664 176.117 0.101 0.000 1.009 236 I CA -0.815 60.552 61.300 0.112 0.000 1.111 236 I CB 1.385 39.491 38.000 0.176 0.000 1.262 236 I HN 0.445 nan 8.210 nan 0.000 0.443 237 L N 6.354 127.627 121.223 0.083 0.000 2.387 237 L HA 0.545 4.885 4.340 -0.000 0.000 0.266 237 L C -0.174 176.710 176.870 0.023 0.000 1.059 237 L CA -0.562 54.307 54.840 0.048 0.000 0.801 237 L CB 1.540 43.616 42.059 0.029 0.000 1.223 237 L HN 0.613 nan 8.230 nan 0.000 0.456 238 Q N -0.400 119.390 119.800 -0.018 0.000 2.501 238 Q HA 0.494 4.834 4.340 -0.000 0.000 0.288 238 Q C -1.212 174.721 176.000 -0.111 0.000 1.051 238 Q CA -0.941 54.800 55.803 -0.104 0.000 0.788 238 Q CB 1.650 30.299 28.738 -0.148 0.000 1.469 238 Q HN 0.440 nan 8.270 nan 0.000 0.416 239 S N 1.418 117.013 115.700 -0.175 0.000 2.563 239 S HA 0.195 4.665 4.470 -0.000 0.000 0.284 239 S C -0.112 174.436 174.600 -0.087 0.000 1.331 239 S CA 0.043 58.166 58.200 -0.129 0.000 1.047 239 S CB 0.270 63.375 63.200 -0.158 0.000 0.859 239 S HN 0.626 nan 8.310 nan 0.000 0.514 240 S N 1.059 116.725 115.700 -0.057 0.000 2.654 240 S HA 0.530 5.000 4.470 -0.000 0.000 0.283 240 S C 0.097 174.665 174.600 -0.054 0.000 1.180 240 S CA -0.954 57.218 58.200 -0.046 0.000 1.021 240 S CB 0.631 63.807 63.200 -0.039 0.000 1.018 240 S HN 0.675 nan 8.310 nan 0.000 0.532 241 C N 1.766 121.012 119.300 -0.090 0.000 2.500 241 C HA 0.376 4.835 4.460 -0.000 0.000 0.367 241 C C 1.276 176.208 174.990 -0.096 0.000 1.283 241 C CA -0.338 58.595 59.018 -0.141 0.000 2.456 241 C CB -0.174 27.386 27.740 -0.300 0.000 2.457 241 C HN 0.972 nan 8.230 nan 0.000 0.632 242 D N 0.283 120.637 120.400 -0.076 0.000 2.303 242 D HA -0.038 4.602 4.640 -0.000 0.000 0.233 242 D C 1.240 177.500 176.300 -0.066 0.000 1.313 242 D CA 1.031 55.015 54.000 -0.027 0.000 0.883 242 D CB 0.496 41.327 40.800 0.051 0.000 1.220 242 D HN 0.775 nan 8.370 nan 0.000 0.490 243 G N -0.129 108.651 108.800 -0.034 0.000 2.650 243 G HA2 0.003 3.962 3.960 -0.000 0.000 0.214 243 G HA3 0.003 3.962 3.960 -0.000 0.000 0.214 243 G C 1.124 175.978 174.900 -0.076 0.000 1.136 243 G CA 0.659 45.731 45.100 -0.045 0.000 0.789 243 G HN 0.499 nan 8.290 nan 0.000 0.536 244 G N -0.793 107.945 108.800 -0.103 0.000 2.986 244 G HA2 0.387 4.347 3.960 -0.000 0.000 0.213 244 G HA3 0.387 4.347 3.960 -0.000 0.000 0.213 244 G C 1.109 175.699 174.900 -0.517 0.000 1.156 244 G CA 0.420 45.386 45.100 -0.223 0.000 0.763 244 G HN 1.262 nan 8.290 nan 0.000 0.547 245 G N -0.103 108.449 108.800 -0.413 0.000 2.131 245 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.223 245 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.223 245 G C 0.055 174.645 174.900 -0.516 0.000 0.990 245 G CA -0.088 44.759 45.100 -0.421 0.000 0.671 245 G HN 0.583 nan 8.290 nan 0.000 0.521 246 H N -0.788 118.190 119.070 -0.153 0.000 2.483 246 H HA 0.614 5.170 4.556 -0.000 0.000 0.338 246 H C 0.438 175.681 175.328 -0.141 0.000 1.152 246 H CA -0.721 55.258 56.048 -0.115 0.000 1.264 246 H CB 0.764 30.523 29.762 -0.006 0.000 1.510 246 H HN 0.112 nan 8.280 nan 0.000 0.530 247 F N 1.363 121.415 119.950 0.170 0.000 2.380 247 F HA 0.245 4.772 4.527 -0.000 0.000 0.325 247 F C -1.561 174.277 175.800 0.063 0.000 1.136 247 F CA -1.630 56.430 58.000 0.100 0.000 1.171 247 F CB 0.220 39.299 39.000 0.130 0.000 1.230 247 F HN 0.329 nan 8.300 nan 0.000 0.554 248 P HA 0.130 nan 4.420 nan 0.000 0.276 248 P C -1.968 175.386 177.300 0.089 0.000 1.244 248 P CA -1.236 61.927 63.100 0.105 0.000 0.801 248 P CB 0.325 32.047 31.700 0.037 0.000 1.006 249 P HA -0.120 nan 4.420 nan 0.000 0.223 249 P C 0.100 177.401 177.300 0.002 0.000 1.144 249 P CA 1.612 64.729 63.100 0.029 0.000 0.783 249 P CB 0.070 31.777 31.700 0.012 0.000 0.771 250 T N -2.571 111.969 114.554 -0.023 0.000 2.982 250 T HA 0.477 4.827 4.350 -0.000 0.000 0.321 250 T C -1.070 173.558 174.700 -0.120 0.000 1.229 250 T CA -0.942 61.115 62.100 -0.070 0.000 1.044 250 T CB 1.428 70.244 68.868 -0.086 0.000 1.184 250 T HN -0.251 nan 8.240 nan 0.000 0.477 251 I N 4.022 124.469 120.570 -0.204 0.000 2.336 251 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 251 I C 0.655 176.558 176.117 -0.358 0.000 0.991 251 I CA -0.497 60.593 61.300 -0.350 0.000 1.227 251 I CB 1.189 38.779 38.000 -0.684 0.000 1.366 251 I HN 0.959 nan 8.210 nan 0.000 0.466 252 Q N 5.867 125.482 119.800 -0.309 0.000 2.633 252 Q HA 0.866 5.206 4.340 -0.000 0.000 0.208 252 Q C -1.482 174.341 176.000 -0.294 0.000 1.010 252 Q CA -0.902 54.735 55.803 -0.278 0.000 0.982 252 Q CB 2.282 30.910 28.738 -0.182 0.000 1.334 252 Q HN 0.367 nan 8.270 nan 0.000 0.508 253 L N 0.172 121.439 121.223 0.074 0.000 2.905 253 L HA 0.306 4.646 4.340 -0.000 0.000 0.260 253 L C -1.970 175.029 176.870 0.215 0.000 0.933 253 L CA -0.391 54.531 54.840 0.135 0.000 1.034 253 L CB 1.810 43.901 42.059 0.053 0.000 1.550 253 L HN 0.966 nan 8.230 nan 0.000 0.480 254 c N 6.280 125.064 118.600 0.306 0.000 2.303 254 c HA 0.654 5.224 4.570 -0.000 0.000 0.341 254 c C -0.111 174.010 174.090 0.051 0.000 1.244 254 c CA -0.541 55.875 56.329 0.145 0.000 1.765 254 c CB -0.791 41.714 42.510 -0.008 0.000 2.379 254 c HN 0.691 nan 8.230 nan 0.000 0.530 255 L N 7.103 128.339 121.223 0.022 0.000 2.301 255 L HA 0.403 4.743 4.340 -0.000 0.000 0.278 255 L C 0.042 176.900 176.870 -0.020 0.000 1.022 255 L CA -0.272 54.572 54.840 0.007 0.000 0.854 255 L CB 1.230 43.302 42.059 0.023 0.000 1.226 255 L HN 0.492 nan 8.230 nan 0.000 0.429 256 V N 3.965 123.844 119.914 -0.059 0.000 2.320 256 V HA 0.459 4.579 4.120 -0.000 0.000 0.265 256 V C 0.282 176.371 176.094 -0.008 0.000 1.048 256 V CA -0.053 62.194 62.300 -0.088 0.000 0.865 256 V CB 1.156 32.833 31.823 -0.244 0.000 1.043 256 V HN 0.795 nan 8.190 nan 0.000 0.474 257 S N 4.241 119.968 115.700 0.045 0.000 2.621 257 S HA 0.856 5.326 4.470 -0.000 0.000 0.302 257 S C 1.041 175.694 174.600 0.089 0.000 1.093 257 S CA -0.025 58.230 58.200 0.091 0.000 1.017 257 S CB 1.627 64.852 63.200 0.043 0.000 1.077 257 S HN 2.181 nan 8.310 nan 0.000 0.517 258 G N 0.456 109.290 108.800 0.056 0.000 2.284 258 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.261 258 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.261 258 G C 0.058 174.908 174.900 -0.083 0.000 0.997 258 G CA 0.461 45.544 45.100 -0.028 0.000 0.621 258 G HN 1.692 nan 8.290 nan 0.000 0.534 259 Y N 3.225 123.415 120.300 -0.183 0.000 2.815 259 Y HA 0.385 4.935 4.550 -0.000 0.000 0.346 259 Y C 1.089 176.847 175.900 -0.237 0.000 1.267 259 Y CA -0.257 57.658 58.100 -0.307 0.000 1.604 259 Y CB -0.796 37.387 38.460 -0.461 0.000 1.218 259 Y HN 0.508 nan 8.280 nan 0.000 0.527 260 T N 4.691 119.066 114.554 -0.299 0.000 2.923 260 T HA 0.043 4.393 4.350 -0.000 0.000 0.309 260 T C -2.256 172.317 174.700 -0.212 0.000 1.059 260 T CA -1.165 60.827 62.100 -0.180 0.000 1.133 260 T CB 0.044 68.949 68.868 0.062 0.000 1.053 260 T HN 0.587 nan 8.240 nan 0.000 0.530 261 P HA 0.306 nan 4.420 nan 0.000 0.265 261 P C 0.540 177.892 177.300 0.086 0.000 1.167 261 P CA 1.108 64.117 63.100 -0.151 0.000 0.760 261 P CB -0.025 31.635 31.700 -0.067 0.000 0.783 262 G N 0.696 109.591 108.800 0.158 0.000 2.329 262 G HA2 0.152 4.112 3.960 -0.000 0.000 0.308 262 G HA3 0.152 4.112 3.960 -0.000 0.000 0.308 262 G C -0.796 174.341 174.900 0.395 0.000 1.587 262 G CA -0.846 44.432 45.100 0.297 0.000 0.978 262 G HN 0.442 nan 8.290 nan 0.000 0.685 263 T N 0.515 115.221 114.554 0.252 0.000 2.906 263 T HA 0.393 4.743 4.350 -0.000 0.000 0.329 263 T C 0.481 175.347 174.700 0.277 0.000 1.091 263 T CA 1.238 63.459 62.100 0.202 0.000 1.127 263 T CB 0.410 69.340 68.868 0.104 0.000 1.035 263 T HN 1.297 nan 8.240 nan 0.000 0.547 264 I N 0.832 121.494 120.570 0.155 0.000 2.785 264 I HA 0.240 4.409 4.170 -0.000 0.000 0.293 264 I C -1.872 174.231 176.117 -0.024 0.000 1.446 264 I CA -0.839 60.503 61.300 0.070 0.000 1.028 264 I CB 2.017 39.959 38.000 -0.096 0.000 1.349 264 I HN 0.348 nan 8.210 nan 0.000 0.438 265 Q N 7.067 126.833 119.800 -0.057 0.000 2.381 265 Q HA 0.474 4.814 4.340 -0.000 0.000 0.263 265 Q C -0.922 175.015 176.000 -0.106 0.000 1.030 265 Q CA -0.607 55.158 55.803 -0.063 0.000 0.772 265 Q CB 1.876 30.589 28.738 -0.041 0.000 1.232 265 Q HN 0.514 nan 8.270 nan 0.000 0.476 266 I N 1.743 122.249 120.570 -0.106 0.000 2.472 266 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 266 I C 0.328 176.386 176.117 -0.098 0.000 1.016 266 I CA 0.387 61.599 61.300 -0.147 0.000 1.348 266 I CB 1.329 39.244 38.000 -0.142 0.000 1.417 266 I HN 0.350 nan 8.210 nan 0.000 0.521 267 T N 3.957 118.411 114.554 -0.167 0.000 2.952 267 T HA 0.402 4.752 4.350 -0.000 0.000 0.305 267 T C -1.299 173.308 174.700 -0.155 0.000 1.064 267 T CA -0.560 61.497 62.100 -0.070 0.000 1.008 267 T CB 0.782 69.629 68.868 -0.035 0.000 1.078 267 T HN 0.300 nan 8.240 nan 0.000 0.459 268 W N 2.103 123.425 121.300 0.038 0.000 2.578 268 W HA 0.761 5.421 4.660 -0.000 0.000 0.346 268 W C -0.769 175.795 176.519 0.076 0.000 1.075 268 W CA -0.862 56.527 57.345 0.072 0.000 1.233 268 W CB 1.045 30.561 29.460 0.094 0.000 1.358 268 W HN 0.351 nan 8.180 nan 0.000 0.574 269 L N 2.087 123.522 121.223 0.353 0.000 2.406 269 L HA 0.337 4.677 4.340 -0.000 0.000 0.272 269 L C -0.423 176.561 176.870 0.189 0.000 0.980 269 L CA -0.924 54.039 54.840 0.206 0.000 0.831 269 L CB 1.900 44.021 42.059 0.103 0.000 1.253 269 L HN 0.411 nan 8.230 nan 0.000 0.406 270 E N 4.262 124.524 120.200 0.105 0.000 2.035 270 E HA 0.126 4.476 4.350 -0.000 0.000 0.271 270 E C -0.956 175.568 176.600 -0.128 0.000 0.953 270 E CA -0.421 55.920 56.400 -0.098 0.000 0.777 270 E CB 0.485 30.185 29.700 -0.001 0.000 1.104 270 E HN 0.540 nan 8.360 nan 0.000 0.408 271 D N 4.137 124.430 120.400 -0.180 0.000 2.956 271 D HA -0.193 4.446 4.640 -0.000 0.000 0.240 271 D C 0.856 177.124 176.300 -0.054 0.000 1.141 271 D CA 1.334 55.263 54.000 -0.119 0.000 0.820 271 D CB -1.202 39.520 40.800 -0.130 0.000 0.988 271 D HN 0.982 nan 8.370 nan 0.000 0.417 272 G N 0.288 109.073 108.800 -0.025 0.000 2.530 272 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.247 272 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.247 272 G C 0.364 175.268 174.900 0.007 0.000 1.067 272 G CA 0.934 46.031 45.100 -0.005 0.000 0.650 272 G HN 0.655 nan 8.290 nan 0.000 0.531 273 Q N 1.510 121.311 119.800 0.002 0.000 2.289 273 Q HA 0.363 4.703 4.340 -0.000 0.000 0.273 273 Q C 0.371 176.399 176.000 0.047 0.000 1.029 273 Q CA 0.026 55.840 55.803 0.017 0.000 0.896 273 Q CB 0.915 29.659 28.738 0.011 0.000 1.182 273 Q HN 0.396 nan 8.270 nan 0.000 0.385 274 V N 6.553 126.496 119.914 0.048 0.000 2.572 274 V HA 0.060 4.180 4.120 -0.000 0.000 0.291 274 V C 0.677 176.825 176.094 0.090 0.000 1.039 274 V CA 0.365 62.708 62.300 0.071 0.000 1.055 274 V CB 0.536 32.389 31.823 0.049 0.000 0.969 274 V HN 0.808 nan 8.190 nan 0.000 0.482 275 M N 5.209 124.892 119.600 0.139 0.000 2.188 275 M HA 0.313 4.793 4.480 -0.000 0.000 0.357 275 M C 0.114 176.485 176.300 0.118 0.000 1.204 275 M CA -0.677 54.706 55.300 0.139 0.000 1.095 275 M CB 0.830 33.546 32.600 0.193 0.000 1.604 275 M HN 0.720 nan 8.290 nan 0.000 0.464 276 D N 2.948 123.397 120.400 0.082 0.000 2.533 276 D HA -0.031 4.608 4.640 -0.000 0.000 0.236 276 D C 1.088 177.431 176.300 0.071 0.000 1.137 276 D CA -0.228 53.811 54.000 0.064 0.000 0.867 276 D CB 0.789 41.615 40.800 0.045 0.000 1.170 276 D HN 0.562 nan 8.370 nan 0.000 0.474 277 V N -1.150 118.807 119.914 0.072 0.000 3.546 277 V HA -0.147 3.973 4.120 -0.000 0.000 0.272 277 V C 0.717 176.839 176.094 0.047 0.000 1.228 277 V CA 0.792 63.139 62.300 0.079 0.000 1.184 277 V CB -0.704 31.164 31.823 0.074 0.000 0.886 277 V HN 0.277 nan 8.190 nan 0.000 0.508 278 D N 1.039 121.458 120.400 0.031 0.000 2.348 278 D HA 0.058 4.698 4.640 -0.000 0.000 0.216 278 D C 0.885 177.182 176.300 -0.005 0.000 0.970 278 D CA 0.900 54.908 54.000 0.013 0.000 0.889 278 D CB 0.113 40.920 40.800 0.012 0.000 0.912 278 D HN 0.527 nan 8.370 nan 0.000 0.524 279 L N -0.210 121.006 121.223 -0.012 0.000 3.154 279 L HA 0.305 4.644 4.340 -0.000 0.000 0.266 279 L C -0.066 176.749 176.870 -0.093 0.000 1.300 279 L CA -0.139 54.666 54.840 -0.060 0.000 1.028 279 L CB 0.416 42.427 42.059 -0.079 0.000 1.412 279 L HN -0.292 nan 8.230 nan 0.000 0.564 280 S N -1.440 114.240 115.700 -0.032 0.000 2.794 280 S HA 0.785 5.255 4.470 -0.000 0.000 0.299 280 S C -0.506 174.108 174.600 0.024 0.000 1.179 280 S CA -0.732 57.465 58.200 -0.005 0.000 0.838 280 S CB 2.584 65.862 63.200 0.129 0.000 1.206 280 S HN 0.012 nan 8.310 nan 0.000 0.523 281 T N 0.598 115.188 114.554 0.059 0.000 3.705 281 T HA 0.582 4.931 4.350 -0.000 0.000 0.342 281 T C -1.493 173.247 174.700 0.066 0.000 1.043 281 T CA -0.283 61.845 62.100 0.046 0.000 1.071 281 T CB 0.442 69.320 68.868 0.017 0.000 1.124 281 T HN 0.899 nan 8.240 nan 0.000 0.467 282 A N 3.603 126.457 122.820 0.056 0.000 2.301 282 A HA 0.809 5.128 4.320 -0.000 0.000 0.298 282 A C 0.073 177.680 177.584 0.039 0.000 1.185 282 A CA -0.404 51.661 52.037 0.047 0.000 0.830 282 A CB 0.607 19.628 19.000 0.035 0.000 1.112 282 A HN 0.822 nan 8.150 nan 0.000 0.508 283 S N 0.776 116.499 115.700 0.039 0.000 2.536 283 S HA 0.826 5.296 4.470 -0.000 0.000 0.287 283 S C -0.570 174.062 174.600 0.052 0.000 1.101 283 S CA -0.577 57.647 58.200 0.040 0.000 0.950 283 S CB 2.019 65.240 63.200 0.035 0.000 1.056 283 S HN 0.788 nan 8.310 nan 0.000 0.481 284 T N 1.507 116.096 114.554 0.059 0.000 2.956 284 T HA 0.643 4.993 4.350 -0.000 0.000 0.312 284 T C -1.105 173.630 174.700 0.060 0.000 1.151 284 T CA -0.696 61.456 62.100 0.086 0.000 1.024 284 T CB 1.907 70.850 68.868 0.125 0.000 1.140 284 T HN 0.481 nan 8.240 nan 0.000 0.473 285 T N 2.428 117.015 114.554 0.054 0.000 3.233 285 T HA 0.143 4.493 4.350 -0.000 0.000 0.324 285 T C 0.623 175.323 174.700 0.001 0.000 0.992 285 T CA -0.693 61.421 62.100 0.024 0.000 1.414 285 T CB 0.531 69.411 68.868 0.019 0.000 0.935 285 T HN 0.718 nan 8.240 nan 0.000 0.544 286 Q N 1.241 121.028 119.800 -0.023 0.000 2.259 286 Q HA 0.137 4.477 4.340 -0.000 0.000 0.228 286 Q C 0.461 176.431 176.000 -0.051 0.000 0.909 286 Q CA -0.413 55.346 55.803 -0.073 0.000 0.948 286 Q CB -0.367 28.300 28.738 -0.119 0.000 1.041 286 Q HN 0.779 nan 8.270 nan 0.000 0.445 287 E N 0.063 120.246 120.200 -0.028 0.000 2.459 287 E HA 0.103 4.452 4.350 -0.000 0.000 0.264 287 E C 0.883 177.467 176.600 -0.026 0.000 1.055 287 E CA 0.193 56.581 56.400 -0.020 0.000 0.957 287 E CB 0.179 29.872 29.700 -0.011 0.000 0.952 287 E HN 0.311 nan 8.360 nan 0.000 0.448 288 G N 2.066 110.854 108.800 -0.020 0.000 3.639 288 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.224 288 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.224 288 G C 0.813 175.697 174.900 -0.025 0.000 1.339 288 G CA 1.255 46.343 45.100 -0.020 0.000 0.933 288 G HN 0.786 nan 8.290 nan 0.000 0.568 289 E N -1.388 118.789 120.200 -0.038 0.000 3.458 289 E HA 0.346 4.696 4.350 -0.000 0.000 0.234 289 E C 0.422 176.975 176.600 -0.078 0.000 1.185 289 E CA 0.046 56.419 56.400 -0.046 0.000 1.483 289 E CB -0.775 28.903 29.700 -0.037 0.000 2.700 289 E HN 0.611 nan 8.360 nan 0.000 0.945 290 L N 2.083 123.249 121.223 -0.094 0.000 2.529 290 L HA 0.356 4.696 4.340 -0.000 0.000 0.287 290 L C 0.643 177.381 176.870 -0.220 0.000 1.241 290 L CA 0.268 55.013 54.840 -0.158 0.000 0.857 290 L CB 0.141 42.116 42.059 -0.140 0.000 1.113 290 L HN 0.446 nan 8.230 nan 0.000 0.504 291 A N 2.611 125.174 122.820 -0.429 0.000 2.287 291 A HA 0.560 4.880 4.320 -0.000 0.000 0.273 291 A C 0.097 177.458 177.584 -0.372 0.000 1.091 291 A CA -0.210 51.488 52.037 -0.565 0.000 0.817 291 A CB 1.178 19.500 19.000 -1.130 0.000 1.069 291 A HN 0.591 nan 8.150 nan 0.000 0.492 292 S N -0.599 115.122 115.700 0.034 0.000 2.653 292 S HA 0.514 4.984 4.470 -0.000 0.000 0.268 292 S C -0.756 174.017 174.600 0.288 0.000 1.153 292 S CA 0.034 58.396 58.200 0.270 0.000 1.036 292 S CB 1.010 64.265 63.200 0.092 0.000 1.103 292 S HN 1.250 nan 8.310 nan 0.000 0.466 293 T N 3.189 117.913 114.554 0.283 0.000 2.924 293 T HA 0.763 5.113 4.350 -0.000 0.000 0.291 293 T C -1.294 173.409 174.700 0.005 0.000 1.045 293 T CA -0.409 61.746 62.100 0.092 0.000 1.015 293 T CB 1.548 70.423 68.868 0.011 0.000 1.103 293 T HN 0.833 nan 8.240 nan 0.000 0.496 294 Q N 0.899 120.710 119.800 0.018 0.000 2.389 294 Q HA 0.734 5.074 4.340 -0.000 0.000 0.277 294 Q C -1.490 174.544 176.000 0.057 0.000 1.082 294 Q CA -1.037 54.783 55.803 0.028 0.000 0.810 294 Q CB 1.990 30.753 28.738 0.042 0.000 1.374 294 Q HN 0.480 nan 8.270 nan 0.000 0.422 295 S N 0.761 116.529 115.700 0.112 0.000 2.594 295 S HA 0.329 4.799 4.470 -0.000 0.000 0.296 295 S C -1.482 173.309 174.600 0.319 0.000 1.124 295 S CA -0.534 57.794 58.200 0.214 0.000 1.011 295 S CB 1.560 64.926 63.200 0.277 0.000 1.016 295 S HN 0.662 nan 8.310 nan 0.000 0.485 296 E N 3.334 123.636 120.200 0.169 0.000 2.191 296 E HA 0.594 4.943 4.350 -0.000 0.000 0.274 296 E C -1.587 174.910 176.600 -0.171 0.000 0.948 296 E CA -0.793 55.627 56.400 0.035 0.000 0.802 296 E CB 1.330 31.017 29.700 -0.021 0.000 1.137 296 E HN 0.545 nan 8.360 nan 0.000 0.397 297 L N 2.843 123.798 121.223 -0.446 0.000 2.386 297 L HA 0.495 4.835 4.340 -0.000 0.000 0.271 297 L C -1.066 175.506 176.870 -0.497 0.000 0.993 297 L CA -0.122 54.306 54.840 -0.688 0.000 0.819 297 L CB 2.253 43.427 42.059 -1.475 0.000 1.294 297 L HN 0.457 nan 8.230 nan 0.000 0.414 298 T N 5.350 119.677 114.554 -0.379 0.000 2.918 298 T HA 0.800 5.150 4.350 -0.000 0.000 0.286 298 T C -0.727 173.784 174.700 -0.315 0.000 1.026 298 T CA -0.422 61.493 62.100 -0.308 0.000 1.031 298 T CB 1.262 70.001 68.868 -0.215 0.000 1.046 298 T HN 0.516 nan 8.240 nan 0.000 0.479 299 L N 1.343 122.393 121.223 -0.288 0.000 2.424 299 L HA 0.582 4.922 4.340 -0.000 0.000 0.258 299 L C 0.257 177.031 176.870 -0.159 0.000 0.995 299 L CA -1.217 53.477 54.840 -0.242 0.000 0.821 299 L CB 2.345 44.275 42.059 -0.216 0.000 1.383 299 L HN 0.727 nan 8.230 nan 0.000 0.410 300 S N -0.471 115.151 115.700 -0.131 0.000 2.617 300 S HA 0.170 4.640 4.470 -0.000 0.000 0.269 300 S C 0.621 175.248 174.600 0.045 0.000 1.292 300 S CA -0.395 57.777 58.200 -0.048 0.000 1.010 300 S CB 1.743 64.921 63.200 -0.036 0.000 0.944 300 S HN 0.803 nan 8.310 nan 0.000 0.536 301 Q N 1.527 121.347 119.800 0.033 0.000 2.045 301 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 301 Q C 1.985 178.021 176.000 0.061 0.000 0.991 301 Q CA 2.270 58.094 55.803 0.035 0.000 0.851 301 Q CB -0.369 28.388 28.738 0.032 0.000 0.911 301 Q HN 0.899 nan 8.270 nan 0.000 0.418 302 K N -0.800 119.646 120.400 0.077 0.000 2.000 302 K HA -0.267 4.053 4.320 -0.000 0.000 0.218 302 K C 1.950 178.618 176.600 0.112 0.000 1.053 302 K CA 1.975 58.309 56.287 0.078 0.000 0.946 302 K CB -0.850 31.710 32.500 0.099 0.000 0.723 302 K HN 0.269 nan 8.250 nan 0.000 0.446 303 H N -0.330 118.771 119.070 0.050 0.000 2.289 303 H HA -0.182 4.373 4.556 -0.000 0.000 0.294 303 H C 1.718 177.130 175.328 0.140 0.000 1.095 303 H CA 2.205 58.313 56.048 0.100 0.000 1.256 303 H CB -0.413 29.422 29.762 0.122 0.000 1.359 303 H HN 0.430 nan 8.280 nan 0.000 0.487 304 W N 0.882 122.215 121.300 0.055 0.000 2.358 304 W HA -0.171 4.489 4.660 -0.000 0.000 0.303 304 W C 1.387 177.844 176.519 -0.104 0.000 1.208 304 W CA 1.142 58.462 57.345 -0.043 0.000 1.274 304 W CB -0.290 29.060 29.460 -0.183 0.000 1.138 304 W HN 0.210 nan 8.180 nan 0.000 0.515 305 L N 1.444 122.565 121.223 -0.170 0.000 2.362 305 L HA -0.177 4.162 4.340 -0.000 0.000 0.219 305 L C 2.387 179.139 176.870 -0.197 0.000 1.134 305 L CA 1.402 56.088 54.840 -0.257 0.000 0.807 305 L CB -0.801 41.163 42.059 -0.158 0.000 0.927 305 L HN -0.052 nan 8.230 nan 0.000 0.447 306 S N -2.094 113.515 115.700 -0.151 0.000 2.786 306 S HA -0.078 4.392 4.470 -0.000 0.000 0.223 306 S C 0.593 175.093 174.600 -0.166 0.000 0.956 306 S CA -0.103 58.016 58.200 -0.135 0.000 0.961 306 S CB -0.411 62.713 63.200 -0.127 0.000 0.784 306 S HN 0.421 nan 8.310 nan 0.000 0.519 307 D N 0.931 121.182 120.400 -0.248 0.000 2.955 307 D HA -0.159 4.481 4.640 -0.000 0.000 0.226 307 D C -0.120 176.046 176.300 -0.223 0.000 1.178 307 D CA 0.773 54.612 54.000 -0.268 0.000 0.808 307 D CB -0.865 39.829 40.800 -0.177 0.000 1.099 307 D HN 0.637 nan 8.370 nan 0.000 0.421 308 R N 0.387 120.773 120.500 -0.190 0.000 2.590 308 R HA 0.200 4.539 4.340 -0.000 0.000 0.274 308 R C 0.437 176.550 176.300 -0.313 0.000 1.061 308 R CA 0.403 56.358 56.100 -0.241 0.000 1.081 308 R CB 0.453 30.596 30.300 -0.260 0.000 0.984 308 R HN -0.088 nan 8.270 nan 0.000 0.448 309 T N 3.371 117.725 114.554 -0.333 0.000 2.806 309 T HA 0.289 4.639 4.350 -0.000 0.000 0.290 309 T C -0.697 173.803 174.700 -0.332 0.000 0.966 309 T CA -0.241 61.739 62.100 -0.200 0.000 1.060 309 T CB 0.311 69.122 68.868 -0.096 0.000 0.927 309 T HN 0.271 nan 8.240 nan 0.000 0.485 310 Y N 1.153 121.560 120.300 0.179 0.000 2.409 310 Y HA 0.544 5.093 4.550 -0.000 0.000 0.339 310 Y C 0.895 176.967 175.900 0.287 0.000 1.033 310 Y CA -0.835 57.436 58.100 0.285 0.000 1.094 310 Y CB 1.830 40.527 38.460 0.395 0.000 1.210 310 Y HN 0.526 nan 8.280 nan 0.000 0.456 311 T N 1.544 116.331 114.554 0.388 0.000 2.893 311 T HA 0.365 4.715 4.350 -0.000 0.000 0.291 311 T C -1.437 173.245 174.700 -0.030 0.000 1.028 311 T CA -0.636 61.566 62.100 0.171 0.000 0.995 311 T CB 1.373 70.288 68.868 0.079 0.000 1.051 311 T HN 0.749 nan 8.240 nan 0.000 0.470 312 c N 3.872 122.278 118.600 -0.323 0.000 2.316 312 c HA 0.503 5.073 4.570 -0.000 0.000 0.324 312 c C -0.392 173.450 174.090 -0.413 0.000 1.226 312 c CA -0.405 55.452 56.329 -0.787 0.000 1.450 312 c CB -0.608 41.232 42.510 -1.117 0.000 2.123 312 c HN 0.873 nan 8.230 nan 0.000 0.454 313 Q N 4.037 123.633 119.800 -0.340 0.000 2.290 313 Q HA 0.580 4.920 4.340 -0.000 0.000 0.259 313 Q C -0.776 175.097 176.000 -0.212 0.000 0.941 313 Q CA -0.408 55.278 55.803 -0.195 0.000 0.912 313 Q CB 2.258 30.928 28.738 -0.113 0.000 1.244 313 Q HN 0.644 nan 8.270 nan 0.000 0.441 314 V N 2.179 121.977 119.914 -0.194 0.000 2.483 314 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 314 V C -0.004 175.900 176.094 -0.317 0.000 1.035 314 V CA -0.614 61.524 62.300 -0.271 0.000 0.896 314 V CB 1.927 33.559 31.823 -0.318 0.000 0.986 314 V HN 0.892 nan 8.190 nan 0.000 0.447 315 T N 1.645 116.038 114.554 -0.269 0.000 2.791 315 T HA 0.705 5.055 4.350 -0.000 0.000 0.288 315 T C -1.188 173.427 174.700 -0.143 0.000 0.999 315 T CA -0.638 61.333 62.100 -0.215 0.000 0.952 315 T CB 0.874 69.676 68.868 -0.110 0.000 0.938 315 T HN 0.511 nan 8.240 nan 0.000 0.444 316 Y N 2.605 122.650 120.300 -0.425 0.000 2.442 316 Y HA 0.390 4.940 4.550 -0.000 0.000 0.330 316 Y C -0.123 175.751 175.900 -0.043 0.000 1.100 316 Y CA -0.760 57.202 58.100 -0.230 0.000 1.034 316 Y CB 1.880 40.171 38.460 -0.283 0.000 1.285 316 Y HN 0.844 nan 8.280 nan 0.000 0.440 317 Q N 4.082 123.757 119.800 -0.207 0.000 2.443 317 Q HA -0.227 4.113 4.340 -0.000 0.000 0.362 317 Q C 0.714 176.763 176.000 0.081 0.000 1.423 317 Q CA 1.847 57.604 55.803 -0.077 0.000 1.037 317 Q CB -1.087 27.648 28.738 -0.005 0.000 1.208 317 Q HN 1.525 nan 8.270 nan 0.000 0.334 318 G N 1.926 110.740 108.800 0.023 0.000 2.846 318 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.317 318 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.317 318 G C -0.287 174.649 174.900 0.060 0.000 1.210 318 G CA 0.708 45.831 45.100 0.039 0.000 0.972 318 G HN 0.858 nan 8.290 nan 0.000 0.567 319 H N 2.555 121.692 119.070 0.111 0.000 3.140 319 H HA 0.406 4.962 4.556 -0.000 0.000 0.316 319 H C 1.340 176.799 175.328 0.218 0.000 0.986 319 H CA 1.105 57.254 56.048 0.168 0.000 1.397 319 H CB 0.346 30.233 29.762 0.208 0.000 1.377 319 H HN 0.810 nan 8.280 nan 0.000 0.585 320 T N 1.558 116.245 114.554 0.222 0.000 2.909 320 T HA 0.505 4.855 4.350 -0.000 0.000 0.289 320 T C 0.021 174.980 174.700 0.432 0.000 1.005 320 T CA -0.842 61.322 62.100 0.106 0.000 1.084 320 T CB 0.699 69.575 68.868 0.013 0.000 0.975 320 T HN 0.416 nan 8.240 nan 0.000 0.509 321 F N 0.755 120.725 119.950 0.034 0.000 2.509 321 F HA 0.732 5.259 4.527 -0.000 0.000 0.334 321 F C 0.801 176.582 175.800 -0.033 0.000 1.060 321 F CA -1.277 56.731 58.000 0.012 0.000 0.997 321 F CB 1.732 40.735 39.000 0.006 0.000 1.271 321 F HN 0.867 nan 8.300 nan 0.000 0.488 322 E N -0.170 120.130 120.200 0.167 0.000 2.427 322 E HA 0.428 4.778 4.350 -0.000 0.000 0.279 322 E C -2.394 174.218 176.600 0.020 0.000 1.120 322 E CA -1.033 55.390 56.400 0.038 0.000 0.869 322 E CB 2.334 32.042 29.700 0.014 0.000 1.393 322 E HN 0.483 nan 8.360 nan 0.000 0.443 323 D N -0.627 119.762 120.400 -0.017 0.000 2.736 323 D HA 0.532 5.172 4.640 -0.000 0.000 0.223 323 D C -1.690 174.628 176.300 0.031 0.000 1.231 323 D CA -0.214 53.792 54.000 0.010 0.000 0.818 323 D CB 2.540 43.344 40.800 0.007 0.000 1.587 323 D HN 0.477 nan 8.370 nan 0.000 0.463 324 S N 0.658 116.404 115.700 0.077 0.000 2.632 324 S HA 0.886 5.355 4.470 -0.000 0.000 0.289 324 S C -0.989 173.716 174.600 0.176 0.000 1.115 324 S CA -0.746 57.532 58.200 0.130 0.000 0.889 324 S CB 2.006 65.264 63.200 0.098 0.000 1.116 324 S HN 0.491 nan 8.310 nan 0.000 0.486 325 T N 0.705 115.412 114.554 0.256 0.000 2.802 325 T HA 0.659 5.009 4.350 -0.000 0.000 0.311 325 T C -1.992 172.901 174.700 0.321 0.000 1.405 325 T CA -0.623 61.656 62.100 0.298 0.000 1.016 325 T CB 1.613 70.712 68.868 0.384 0.000 1.352 325 T HN 0.693 nan 8.240 nan 0.000 0.498 326 K N 1.323 121.871 120.400 0.246 0.000 2.578 326 K HA 0.427 4.747 4.320 -0.000 0.000 0.287 326 K C -1.149 175.382 176.600 -0.114 0.000 1.010 326 K CA -0.914 55.363 56.287 -0.018 0.000 0.889 326 K CB 1.865 34.328 32.500 -0.062 0.000 1.514 326 K HN 0.690 nan 8.250 nan 0.000 0.424 327 K N 1.416 121.444 120.400 -0.621 0.000 2.527 327 K HA 0.019 4.338 4.320 -0.000 0.000 0.278 327 K C -0.794 175.811 176.600 0.010 0.000 0.981 327 K CA -0.139 55.941 56.287 -0.345 0.000 1.009 327 K CB 0.176 32.326 32.500 -0.583 0.000 0.895 327 K HN 0.507 nan 8.250 nan 0.000 0.493 328 C N 3.449 122.860 119.300 0.184 0.000 2.644 328 C HA 0.272 4.732 4.460 -0.000 0.000 0.417 328 C C 0.669 175.712 174.990 0.088 0.000 1.304 328 C CA -0.914 58.184 59.018 0.135 0.000 2.035 328 C CB -0.141 27.693 27.740 0.156 0.000 2.673 328 C HN 0.821 nan 8.230 nan 0.000 0.602 329 A N 3.135 125.989 122.820 0.055 0.000 2.520 329 A HA 0.253 4.573 4.320 -0.000 0.000 0.245 329 A C 0.185 177.797 177.584 0.046 0.000 1.072 329 A CA -0.024 52.035 52.037 0.038 0.000 0.761 329 A CB 0.034 19.049 19.000 0.026 0.000 1.004 329 A HN 0.891 nan 8.150 nan 0.000 0.499 330 D N 2.269 122.696 120.400 0.045 0.000 2.449 330 D HA 0.133 4.773 4.640 -0.000 0.000 0.236 330 D C 1.539 177.857 176.300 0.030 0.000 1.149 330 D CA 0.673 54.700 54.000 0.045 0.000 0.878 330 D CB 0.689 41.517 40.800 0.045 0.000 1.198 330 D HN 0.500 nan 8.370 nan 0.000 0.446 331 S N 1.581 117.296 115.700 0.025 0.000 2.414 331 S HA -0.206 4.264 4.470 -0.000 0.000 0.238 331 S C 0.680 175.286 174.600 0.011 0.000 1.055 331 S CA 1.187 59.396 58.200 0.015 0.000 1.174 331 S CB -0.341 62.865 63.200 0.010 0.000 1.087 331 S HN 0.536 nan 8.310 nan 0.000 0.428 332 N N 2.837 121.543 118.700 0.010 0.000 2.406 332 N HA 0.288 5.028 4.740 -0.000 0.000 0.251 332 N C -2.577 172.937 175.510 0.006 0.000 1.069 332 N CA -0.902 52.151 53.050 0.005 0.000 0.947 332 N CB 0.422 38.912 38.487 0.004 0.000 1.111 332 N HN 0.355 nan 8.380 nan 0.000 0.497 333 P HA 0.258 nan 4.420 nan 0.000 0.280 333 P C 0.352 177.651 177.300 -0.002 0.000 1.244 333 P CA -0.353 62.749 63.100 0.002 0.000 0.784 333 P CB 1.607 33.307 31.700 0.000 0.000 0.913 334 R N 0.840 121.341 120.500 0.002 0.000 3.371 334 R HA 0.305 4.645 4.340 -0.000 0.000 0.268 334 R C 1.175 177.469 176.300 -0.009 0.000 1.028 334 R CA 0.786 56.887 56.100 0.001 0.000 1.150 334 R CB -0.516 29.789 30.300 0.008 0.000 1.064 334 R HN 0.679 nan 8.270 nan 0.000 0.503 335 G N -0.997 107.797 108.800 -0.011 0.000 2.788 335 G HA2 0.469 4.428 3.960 -0.000 0.000 0.293 335 G HA3 0.469 4.428 3.960 -0.000 0.000 0.293 335 G C -0.772 174.109 174.900 -0.031 0.000 1.305 335 G CA -0.718 44.368 45.100 -0.025 0.000 1.005 335 G HN 0.476 nan 8.290 nan 0.000 0.496 336 V N -0.484 119.401 119.914 -0.049 0.000 2.572 336 V HA 0.613 4.733 4.120 -0.000 0.000 0.291 336 V C 0.259 176.291 176.094 -0.104 0.000 1.039 336 V CA -0.262 61.997 62.300 -0.069 0.000 1.055 336 V CB 0.506 32.283 31.823 -0.076 0.000 0.969 336 V HN 1.060 nan 8.190 nan 0.000 0.482 337 S N 3.291 118.897 115.700 -0.158 0.000 2.532 337 S HA 0.888 5.358 4.470 -0.000 0.000 0.299 337 S C -0.422 173.818 174.600 -0.599 0.000 1.105 337 S CA -0.143 57.866 58.200 -0.318 0.000 1.018 337 S CB 1.595 64.652 63.200 -0.238 0.000 1.021 337 S HN 1.943 nan 8.310 nan 0.000 0.483 338 A N 2.759 125.198 122.820 -0.634 0.000 2.330 338 A HA 0.814 5.134 4.320 -0.000 0.000 0.327 338 A C -1.530 175.634 177.584 -0.700 0.000 1.155 338 A CA -0.720 50.968 52.037 -0.582 0.000 0.803 338 A CB 0.532 19.363 19.000 -0.282 0.000 1.208 338 A HN 0.815 nan 8.150 nan 0.000 0.477 339 Y N 0.896 121.192 120.300 -0.007 0.000 2.462 339 Y HA 0.611 5.160 4.550 -0.000 0.000 0.346 339 Y C -0.465 175.448 175.900 0.022 0.000 0.976 339 Y CA -1.208 56.897 58.100 0.009 0.000 1.044 339 Y CB 2.037 40.505 38.460 0.012 0.000 1.230 339 Y HN 0.525 nan 8.280 nan 0.000 0.455 340 L N 3.536 124.875 121.223 0.192 0.000 2.345 340 L HA 0.590 4.930 4.340 -0.000 0.000 0.274 340 L C 0.235 177.202 176.870 0.161 0.000 0.999 340 L CA -0.510 54.432 54.840 0.170 0.000 0.849 340 L CB 0.530 42.687 42.059 0.164 0.000 1.220 340 L HN 0.753 nan 8.230 nan 0.000 0.422 341 S N 5.273 121.050 115.700 0.128 0.000 2.602 341 S HA 0.597 5.067 4.470 -0.000 0.000 0.257 341 S C 0.201 174.810 174.600 0.016 0.000 1.250 341 S CA -0.365 57.871 58.200 0.060 0.000 0.986 341 S CB 0.706 63.917 63.200 0.019 0.000 1.040 341 S HN 0.792 nan 8.310 nan 0.000 0.562 342 R N -0.409 120.050 120.500 -0.068 0.000 2.740 342 R HA 0.523 4.863 4.340 -0.000 0.000 0.273 342 R C -3.148 172.939 176.300 -0.355 0.000 0.998 342 R CA -2.145 53.833 56.100 -0.204 0.000 0.900 342 R CB 1.471 31.765 30.300 -0.011 0.000 1.223 342 R HN 0.448 nan 8.270 nan 0.000 0.466 343 P HA -0.043 nan 4.420 nan 0.000 0.264 343 P C -0.894 176.192 177.300 -0.357 0.000 1.183 343 P CA 0.159 62.895 63.100 -0.608 0.000 0.763 343 P CB 0.698 31.803 31.700 -0.993 0.000 0.807 344 S N 3.426 118.986 115.700 -0.233 0.000 2.584 344 S HA 0.293 4.763 4.470 -0.000 0.000 0.273 344 S C -1.784 172.749 174.600 -0.112 0.000 1.311 344 S CA -1.085 57.051 58.200 -0.108 0.000 1.034 344 S CB 0.804 63.991 63.200 -0.021 0.000 0.939 344 S HN 0.210 nan 8.310 nan 0.000 0.513 345 P HA -0.086 nan 4.420 nan 0.000 0.218 345 P C 1.069 178.405 177.300 0.061 0.000 1.148 345 P CA 0.888 64.021 63.100 0.055 0.000 0.822 345 P CB -0.059 31.735 31.700 0.158 0.000 0.784 346 F N 0.882 120.807 119.950 -0.042 0.000 2.075 346 F HA -0.211 4.315 4.527 -0.000 0.000 0.297 346 F C 1.756 177.502 175.800 -0.091 0.000 1.113 346 F CA 1.732 59.713 58.000 -0.032 0.000 1.218 346 F CB -0.531 38.452 39.000 -0.029 0.000 0.984 346 F HN -0.173 nan 8.300 nan 0.000 0.472 347 D N 0.354 120.703 120.400 -0.085 0.000 2.117 347 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 347 D C 2.212 178.298 176.300 -0.357 0.000 0.987 347 D CA 1.102 54.976 54.000 -0.211 0.000 0.829 347 D CB -0.615 40.103 40.800 -0.135 0.000 0.961 347 D HN 0.251 nan 8.370 nan 0.000 0.460 348 L N -0.460 120.483 121.223 -0.467 0.000 2.046 348 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 348 L C 1.551 177.900 176.870 -0.869 0.000 1.077 348 L CA 1.715 56.102 54.840 -0.754 0.000 0.747 348 L CB -0.381 41.050 42.059 -1.046 0.000 0.896 348 L HN -0.046 nan 8.230 nan 0.000 0.432 349 F N -2.669 117.184 119.950 -0.162 0.000 2.712 349 F HA 0.189 4.716 4.527 -0.000 0.000 0.297 349 F C 1.968 177.635 175.800 -0.221 0.000 1.114 349 F CA -0.214 57.695 58.000 -0.151 0.000 1.305 349 F CB -0.220 38.720 39.000 -0.100 0.000 1.086 349 F HN -0.146 nan 8.300 nan 0.000 0.599 350 I N 0.276 120.684 120.570 -0.270 0.000 2.499 350 I HA 0.012 4.182 4.170 -0.000 0.000 0.243 350 I C 2.146 178.008 176.117 -0.424 0.000 1.085 350 I CA 1.017 62.062 61.300 -0.425 0.000 1.422 350 I CB -1.049 36.416 38.000 -0.891 0.000 1.165 350 I HN 0.055 nan 8.210 nan 0.000 0.440 351 R N 1.337 121.498 120.500 -0.565 0.000 2.193 351 R HA 0.015 4.355 4.340 -0.000 0.000 0.213 351 R C 0.150 176.323 176.300 -0.210 0.000 1.055 351 R CA 0.064 55.970 56.100 -0.323 0.000 0.995 351 R CB -0.077 30.064 30.300 -0.266 0.000 0.893 351 R HN 0.317 nan 8.270 nan 0.000 0.459 352 K N 0.894 121.157 120.400 -0.228 0.000 3.148 352 K HA -0.147 4.173 4.320 -0.000 0.000 0.267 352 K C -0.392 176.115 176.600 -0.154 0.000 0.996 352 K CA 0.708 56.893 56.287 -0.171 0.000 0.737 352 K CB -1.340 31.098 32.500 -0.104 0.000 1.308 352 K HN 0.096 nan 8.250 nan 0.000 0.470 353 S N 0.456 116.045 115.700 -0.184 0.000 2.680 353 S HA 0.208 4.678 4.470 -0.000 0.000 0.140 353 S C -2.596 171.888 174.600 -0.193 0.000 1.357 353 S CA -0.995 57.111 58.200 -0.157 0.000 1.201 353 S CB 0.784 63.914 63.200 -0.117 0.000 1.547 353 S HN 0.119 nan 8.310 nan 0.000 0.411 354 P HA 0.406 nan 4.420 nan 0.000 0.278 354 P C -0.527 176.572 177.300 -0.335 0.000 1.238 354 P CA 0.016 62.921 63.100 -0.325 0.000 0.794 354 P CB 1.308 32.760 31.700 -0.413 0.000 0.955 355 T N 0.049 114.384 114.554 -0.364 0.000 2.894 355 T HA 0.698 5.048 4.350 -0.000 0.000 0.309 355 T C -0.221 174.233 174.700 -0.409 0.000 1.208 355 T CA -0.897 60.978 62.100 -0.376 0.000 1.016 355 T CB 1.016 69.728 68.868 -0.260 0.000 1.192 355 T HN 0.409 nan 8.240 nan 0.000 0.491 356 I N -0.309 119.992 120.570 -0.448 0.000 2.530 356 I HA 0.743 4.913 4.170 -0.000 0.000 0.297 356 I C -0.717 175.327 176.117 -0.122 0.000 1.011 356 I CA -0.856 60.251 61.300 -0.322 0.000 1.107 356 I CB 2.226 40.010 38.000 -0.361 0.000 1.285 356 I HN 0.572 nan 8.210 nan 0.000 0.436 357 T N 4.608 119.190 114.554 0.046 0.000 2.823 357 T HA 0.319 4.669 4.350 -0.000 0.000 0.279 357 T C -0.759 174.118 174.700 0.295 0.000 0.998 357 T CA -0.358 61.851 62.100 0.181 0.000 0.994 357 T CB 1.343 70.263 68.868 0.087 0.000 0.960 357 T HN 0.745 nan 8.240 nan 0.000 0.448 358 c N 5.001 123.810 118.600 0.349 0.000 2.281 358 c HA 0.797 5.367 4.570 -0.000 0.000 0.325 358 c C -0.602 173.530 174.090 0.069 0.000 1.282 358 c CA -0.798 55.599 56.329 0.113 0.000 1.640 358 c CB -1.078 41.282 42.510 -0.250 0.000 2.288 358 c HN 0.826 nan 8.230 nan 0.000 0.507 359 L N 7.624 128.887 121.223 0.067 0.000 2.349 359 L HA 0.756 5.095 4.340 -0.000 0.000 0.278 359 L C -0.923 175.950 176.870 0.007 0.000 0.996 359 L CA 0.004 54.889 54.840 0.074 0.000 0.825 359 L CB 1.710 43.863 42.059 0.156 0.000 1.243 359 L HN 0.475 nan 8.230 nan 0.000 0.412 360 V N 6.071 125.972 119.914 -0.023 0.000 2.357 360 V HA 0.617 4.737 4.120 -0.000 0.000 0.284 360 V C -0.047 176.033 176.094 -0.024 0.000 1.018 360 V CA -0.509 61.747 62.300 -0.073 0.000 0.841 360 V CB 1.485 33.267 31.823 -0.069 0.000 0.991 360 V HN 0.615 nan 8.190 nan 0.000 0.437 361 V N 2.800 122.695 119.914 -0.032 0.000 3.096 361 V HA 0.575 4.694 4.120 -0.000 0.000 0.319 361 V C 0.070 176.164 176.094 -0.001 0.000 1.103 361 V CA -0.789 61.523 62.300 0.021 0.000 1.016 361 V CB 1.740 33.626 31.823 0.105 0.000 1.090 361 V HN 0.887 nan 8.190 nan 0.000 0.449 362 D N 0.904 121.311 120.400 0.013 0.000 2.705 362 D HA -0.161 4.479 4.640 -0.000 0.000 0.240 362 D C -0.614 175.677 176.300 -0.014 0.000 1.137 362 D CA 0.778 54.779 54.000 0.003 0.000 0.677 362 D CB -0.580 40.222 40.800 0.004 0.000 1.049 362 D HN 0.382 nan 8.370 nan 0.000 0.427 363 L N -0.004 121.213 121.223 -0.010 0.000 2.325 363 L HA 0.512 4.852 4.340 -0.000 0.000 0.279 363 L C 0.577 177.440 176.870 -0.011 0.000 1.054 363 L CA -0.620 54.207 54.840 -0.022 0.000 0.804 363 L CB 1.186 43.241 42.059 -0.006 0.000 1.200 363 L HN 0.177 nan 8.230 nan 0.000 0.436 364 A N 7.218 130.022 122.820 -0.026 0.000 2.437 364 A HA 0.403 4.723 4.320 -0.000 0.000 0.303 364 A C -1.942 175.673 177.584 0.053 0.000 1.324 364 A CA -1.257 50.787 52.037 0.011 0.000 0.983 364 A CB -0.462 18.544 19.000 0.010 0.000 1.142 364 A HN 0.565 nan 8.150 nan 0.000 0.541 365 P HA -0.055 nan 4.420 nan 0.000 0.330 365 P C 1.152 178.511 177.300 0.097 0.000 1.436 365 P CA 0.759 63.902 63.100 0.072 0.000 0.845 365 P CB 0.100 31.829 31.700 0.048 0.000 2.027 366 S N -0.818 114.926 115.700 0.073 0.000 4.157 366 S HA -0.279 4.191 4.470 -0.000 0.000 0.538 366 S C 0.679 175.333 174.600 0.089 0.000 1.820 366 S CA 2.227 60.470 58.200 0.072 0.000 4.198 366 S CB -2.106 61.138 63.200 0.072 0.000 0.638 366 S HN 0.807 nan 8.310 nan 0.000 0.457 367 K N 3.167 123.652 120.400 0.143 0.000 2.416 367 K HA 0.475 4.795 4.320 -0.000 0.000 0.283 367 K C 0.607 177.246 176.600 0.064 0.000 1.037 367 K CA 1.386 57.765 56.287 0.153 0.000 0.995 367 K CB -0.208 32.477 32.500 0.308 0.000 0.938 367 K HN 1.564 nan 8.250 nan 0.000 0.475 368 G N 2.458 111.232 108.800 -0.044 0.000 2.860 368 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.553 368 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.553 368 G C -0.658 174.144 174.900 -0.163 0.000 1.439 368 G CA -0.268 44.707 45.100 -0.208 0.000 0.879 368 G HN 1.324 nan 8.290 nan 0.000 0.545 369 T N -3.557 110.726 114.554 -0.452 0.000 2.923 369 T HA 0.677 5.027 4.350 -0.000 0.000 0.311 369 T C -0.293 174.169 174.700 -0.396 0.000 1.183 369 T CA 0.070 62.026 62.100 -0.242 0.000 1.020 369 T CB 1.785 70.574 68.868 -0.132 0.000 1.165 369 T HN 2.178 nan 8.240 nan 0.000 0.482 370 V N 2.706 122.569 119.914 -0.085 0.000 2.488 370 V HA 0.389 4.509 4.120 -0.000 0.000 0.277 370 V C -0.427 175.620 176.094 -0.079 0.000 1.046 370 V CA -0.096 62.184 62.300 -0.034 0.000 0.986 370 V CB 0.950 32.822 31.823 0.081 0.000 0.989 370 V HN 0.914 nan 8.190 nan 0.000 0.475 371 Q N 6.442 126.185 119.800 -0.095 0.000 2.360 371 Q HA 0.398 4.738 4.340 -0.000 0.000 0.254 371 Q C -0.759 175.187 176.000 -0.090 0.000 0.975 371 Q CA -0.045 55.707 55.803 -0.085 0.000 0.912 371 Q CB 1.641 30.327 28.738 -0.087 0.000 1.212 371 Q HN 0.815 nan 8.270 nan 0.000 0.452 372 L N 3.198 124.359 121.223 -0.103 0.000 2.298 372 L HA 0.486 4.825 4.340 -0.000 0.000 0.284 372 L C -0.558 176.189 176.870 -0.206 0.000 1.013 372 L CA -0.210 54.522 54.840 -0.180 0.000 0.824 372 L CB 1.486 43.430 42.059 -0.192 0.000 1.221 372 L HN 0.501 nan 8.230 nan 0.000 0.418 373 T N 1.437 115.851 114.554 -0.233 0.000 2.841 373 T HA 0.481 4.831 4.350 -0.000 0.000 0.283 373 T C -0.744 173.838 174.700 -0.196 0.000 1.000 373 T CA -0.431 61.578 62.100 -0.151 0.000 0.977 373 T CB 0.785 69.623 68.868 -0.050 0.000 0.979 373 T HN 0.541 nan 8.240 nan 0.000 0.446 374 W N 2.410 123.718 121.300 0.013 0.000 2.298 374 W HA 0.671 5.331 4.660 -0.000 0.000 0.358 374 W C 0.472 177.016 176.519 0.041 0.000 1.241 374 W CA -0.100 57.268 57.345 0.039 0.000 1.385 374 W CB 1.290 30.778 29.460 0.047 0.000 1.225 374 W HN 1.049 nan 8.180 nan 0.000 0.654 375 S N -0.228 115.706 115.700 0.391 0.000 2.622 375 S HA 0.583 5.053 4.470 -0.000 0.000 0.275 375 S C -1.349 173.359 174.600 0.180 0.000 1.112 375 S CA -1.504 56.825 58.200 0.214 0.000 0.837 375 S CB 1.241 64.512 63.200 0.118 0.000 1.082 375 S HN 0.530 nan 8.310 nan 0.000 0.456 376 R N 0.388 120.923 120.500 0.058 0.000 2.604 376 R HA 0.788 5.128 4.340 -0.000 0.000 0.287 376 R C 1.287 177.540 176.300 -0.078 0.000 0.970 376 R CA -0.394 55.649 56.100 -0.094 0.000 0.946 376 R CB 1.342 31.543 30.300 -0.165 0.000 1.127 376 R HN 0.845 nan 8.270 nan 0.000 0.473 377 A N 1.241 123.990 122.820 -0.118 0.000 1.972 377 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 377 A C 1.909 179.452 177.584 -0.070 0.000 1.169 377 A CA 1.990 53.982 52.037 -0.075 0.000 0.635 377 A CB -0.534 18.416 19.000 -0.083 0.000 0.810 377 A HN 0.800 nan 8.150 nan 0.000 0.446 378 S N -1.816 113.828 115.700 -0.094 0.000 2.507 378 S HA 0.277 4.747 4.470 -0.000 0.000 0.235 378 S C 1.649 176.223 174.600 -0.044 0.000 0.988 378 S CA 1.264 59.423 58.200 -0.068 0.000 0.944 378 S CB -0.507 62.646 63.200 -0.078 0.000 0.762 378 S HN 1.928 nan 8.310 nan 0.000 0.526 379 G N 1.162 109.939 108.800 -0.039 0.000 2.234 379 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 379 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 379 G C 0.204 175.097 174.900 -0.011 0.000 0.987 379 G CA 0.390 45.479 45.100 -0.018 0.000 0.625 379 G HN 0.597 nan 8.290 nan 0.000 0.532 380 K N 1.012 121.400 120.400 -0.019 0.000 2.285 380 K HA 0.301 4.621 4.320 -0.000 0.000 0.255 380 K C -2.196 174.408 176.600 0.006 0.000 1.000 380 K CA -0.842 55.441 56.287 -0.007 0.000 0.887 380 K CB -0.016 32.478 32.500 -0.011 0.000 0.997 380 K HN 0.125 nan 8.250 nan 0.000 0.510 381 P HA 0.012 nan 4.420 nan 0.000 0.271 381 P C -0.897 176.419 177.300 0.027 0.000 1.218 381 P CA -0.404 62.705 63.100 0.015 0.000 0.780 381 P CB 0.684 32.389 31.700 0.009 0.000 0.901 382 V N -0.289 119.636 119.914 0.019 0.000 2.630 382 V HA 0.460 4.580 4.120 -0.000 0.000 0.305 382 V C 0.177 176.239 176.094 -0.053 0.000 1.046 382 V CA -0.898 61.413 62.300 0.018 0.000 0.934 382 V CB 1.338 33.197 31.823 0.061 0.000 1.003 382 V HN 0.401 nan 8.190 nan 0.000 0.451 383 N N 0.521 119.180 118.700 -0.068 0.000 2.294 383 N HA 0.226 4.966 4.740 -0.000 0.000 0.248 383 N C -0.744 174.697 175.510 -0.115 0.000 1.300 383 N CA -0.485 52.531 53.050 -0.057 0.000 0.925 383 N CB 0.179 38.638 38.487 -0.047 0.000 1.188 383 N HN 0.787 nan 8.380 nan 0.000 0.512 384 H N -0.522 118.525 119.070 -0.038 0.000 2.646 384 H HA 0.143 4.699 4.556 -0.000 0.000 0.325 384 H C -0.101 175.198 175.328 -0.048 0.000 1.075 384 H CA -0.233 55.805 56.048 -0.017 0.000 1.421 384 H CB 0.656 30.415 29.762 -0.005 0.000 1.461 384 H HN 0.373 nan 8.280 nan 0.000 0.525 385 S N 1.532 117.269 115.700 0.061 0.000 2.687 385 S HA 0.551 5.021 4.470 -0.000 0.000 0.283 385 S C -0.005 174.653 174.600 0.096 0.000 1.170 385 S CA -0.937 57.280 58.200 0.028 0.000 1.008 385 S CB 1.500 64.761 63.200 0.102 0.000 1.026 385 S HN 0.679 nan 8.310 nan 0.000 0.541 386 T N -1.027 113.572 114.554 0.074 0.000 2.855 386 T HA 0.668 5.018 4.350 -0.000 0.000 0.281 386 T C -0.519 174.237 174.700 0.093 0.000 1.007 386 T CA -0.938 61.204 62.100 0.071 0.000 1.009 386 T CB 1.334 70.224 68.868 0.036 0.000 0.983 386 T HN 0.860 nan 8.240 nan 0.000 0.455 387 R N 1.122 121.670 120.500 0.080 0.000 2.711 387 R HA 0.670 5.010 4.340 -0.000 0.000 0.284 387 R C -1.161 175.169 176.300 0.051 0.000 0.968 387 R CA -0.868 55.277 56.100 0.076 0.000 0.924 387 R CB 1.297 31.640 30.300 0.072 0.000 1.162 387 R HN 0.708 nan 8.270 nan 0.000 0.465 388 K N 2.153 122.581 120.400 0.047 0.000 2.482 388 K HA 0.257 4.577 4.320 -0.000 0.000 0.251 388 K C -1.427 175.191 176.600 0.030 0.000 0.936 388 K CA -0.689 55.619 56.287 0.034 0.000 0.791 388 K CB 2.423 34.943 32.500 0.032 0.000 1.213 388 K HN 0.571 nan 8.250 nan 0.000 0.428 389 E N 2.294 122.509 120.200 0.025 0.000 2.185 389 E HA 0.201 4.551 4.350 -0.000 0.000 0.261 389 E C -1.225 175.387 176.600 0.021 0.000 0.879 389 E CA -0.468 55.945 56.400 0.023 0.000 0.756 389 E CB 2.053 31.765 29.700 0.020 0.000 1.152 389 E HN 0.362 nan 8.360 nan 0.000 0.416 390 E N 2.641 122.854 120.200 0.021 0.000 2.199 390 E HA 0.242 4.592 4.350 -0.000 0.000 0.265 390 E C -0.963 175.648 176.600 0.019 0.000 0.882 390 E CA -0.676 55.735 56.400 0.019 0.000 0.759 390 E CB 1.990 31.701 29.700 0.018 0.000 1.148 390 E HN 0.122 nan 8.360 nan 0.000 0.412 391 K N 2.976 123.386 120.400 0.017 0.000 2.297 391 K HA 0.155 4.475 4.320 -0.000 0.000 0.286 391 K C -0.044 176.565 176.600 0.015 0.000 1.053 391 K CA -0.497 55.800 56.287 0.017 0.000 0.940 391 K CB 0.779 33.289 32.500 0.017 0.000 1.019 391 K HN 0.285 nan 8.250 nan 0.000 0.475 392 Q N 1.868 121.677 119.800 0.015 0.000 2.256 392 Q HA 0.167 4.507 4.340 -0.000 0.000 0.232 392 Q C 0.963 176.970 176.000 0.011 0.000 0.965 392 Q CA -0.110 55.700 55.803 0.012 0.000 0.908 392 Q CB 0.852 29.596 28.738 0.011 0.000 1.209 392 Q HN 0.486 nan 8.270 nan 0.000 0.489 393 R N 0.824 121.330 120.500 0.009 0.000 2.193 393 R HA -0.147 4.193 4.340 -0.000 0.000 0.229 393 R C 0.698 177.005 176.300 0.012 0.000 1.110 393 R CA 1.377 57.484 56.100 0.011 0.000 0.988 393 R CB -0.053 30.253 30.300 0.010 0.000 0.871 393 R HN 0.598 nan 8.270 nan 0.000 0.458 394 N N -0.729 117.976 118.700 0.009 0.000 2.322 394 N HA 0.070 4.810 4.740 -0.000 0.000 0.216 394 N C 0.809 176.326 175.510 0.012 0.000 1.144 394 N CA 0.582 53.638 53.050 0.010 0.000 0.830 394 N CB 0.679 39.169 38.487 0.004 0.000 1.034 394 N HN 0.143 nan 8.380 nan 0.000 0.484 395 G N -0.592 108.216 108.800 0.013 0.000 2.196 395 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.268 395 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.268 395 G C 0.439 175.348 174.900 0.014 0.000 0.975 395 G CA 1.078 46.187 45.100 0.014 0.000 0.648 395 G HN 0.822 nan 8.290 nan 0.000 0.538 396 T N -1.936 112.625 114.554 0.012 0.000 2.788 396 T HA 0.698 5.047 4.350 -0.000 0.000 0.280 396 T C 0.043 174.752 174.700 0.016 0.000 0.984 396 T CA -0.001 62.106 62.100 0.012 0.000 0.972 396 T CB 2.237 71.112 68.868 0.011 0.000 1.039 396 T HN 1.119 nan 8.240 nan 0.000 0.530 397 L N -0.039 121.194 121.223 0.016 0.000 2.362 397 L HA 0.690 5.030 4.340 -0.000 0.000 0.271 397 L C -0.598 176.284 176.870 0.020 0.000 1.002 397 L CA -0.228 54.624 54.840 0.020 0.000 0.818 397 L CB 2.394 44.468 42.059 0.025 0.000 1.298 397 L HN 0.934 nan 8.230 nan 0.000 0.420 398 T N 3.667 118.235 114.554 0.023 0.000 2.812 398 T HA 0.641 4.991 4.350 -0.000 0.000 0.282 398 T C -1.136 173.580 174.700 0.026 0.000 0.990 398 T CA -0.342 61.774 62.100 0.027 0.000 0.960 398 T CB 1.392 70.279 68.868 0.032 0.000 0.948 398 T HN 0.346 nan 8.240 nan 0.000 0.438 399 V N 4.033 123.960 119.914 0.022 0.000 2.378 399 V HA 0.460 4.580 4.120 -0.000 0.000 0.288 399 V C 0.044 176.155 176.094 0.027 0.000 1.016 399 V CA -0.750 61.563 62.300 0.021 0.000 0.840 399 V CB 1.688 33.517 31.823 0.010 0.000 0.994 399 V HN 0.961 nan 8.190 nan 0.000 0.431 400 T N 3.215 117.794 114.554 0.043 0.000 2.821 400 T HA 0.306 4.656 4.350 -0.000 0.000 0.307 400 T C 0.013 174.770 174.700 0.095 0.000 1.034 400 T CA -0.204 61.935 62.100 0.065 0.000 0.953 400 T CB 1.136 70.040 68.868 0.059 0.000 0.968 400 T HN 0.595 nan 8.240 nan 0.000 0.462 401 S N 2.960 118.745 115.700 0.141 0.000 2.429 401 S HA 0.580 5.050 4.470 -0.000 0.000 0.302 401 S C 0.046 174.876 174.600 0.382 0.000 1.115 401 S CA -0.595 57.762 58.200 0.262 0.000 1.095 401 S CB 0.641 64.024 63.200 0.305 0.000 0.987 401 S HN 0.752 nan 8.310 nan 0.000 0.474 402 T N 5.031 119.723 114.554 0.229 0.000 2.809 402 T HA 0.590 4.940 4.350 -0.000 0.000 0.284 402 T C -1.001 173.634 174.700 -0.109 0.000 0.992 402 T CA -0.744 61.407 62.100 0.084 0.000 0.957 402 T CB 0.888 69.768 68.868 0.019 0.000 0.942 402 T HN 0.521 nan 8.240 nan 0.000 0.439 403 L N 7.597 128.563 121.223 -0.428 0.000 2.313 403 L HA 0.678 5.018 4.340 -0.000 0.000 0.283 403 L C -2.443 174.111 176.870 -0.526 0.000 1.013 403 L CA -2.171 52.266 54.840 -0.671 0.000 0.816 403 L CB 1.667 42.815 42.059 -1.518 0.000 1.236 403 L HN 0.453 nan 8.230 nan 0.000 0.419 404 P HA 0.125 nan 4.420 nan 0.000 0.271 404 P C -0.998 176.115 177.300 -0.312 0.000 1.216 404 P CA -0.013 62.919 63.100 -0.280 0.000 0.771 404 P CB 1.551 33.148 31.700 -0.172 0.000 0.864 405 V N 2.749 122.474 119.914 -0.315 0.000 2.960 405 V HA 0.612 4.732 4.120 -0.000 0.000 0.315 405 V C 0.795 176.823 176.094 -0.111 0.000 1.087 405 V CA -0.675 61.464 62.300 -0.270 0.000 0.982 405 V CB 2.264 33.777 31.823 -0.517 0.000 1.039 405 V HN 0.737 nan 8.190 nan 0.000 0.437 406 G N 0.386 109.202 108.800 0.027 0.000 2.415 406 G HA2 0.399 4.359 3.960 -0.000 0.000 0.269 406 G HA3 0.399 4.359 3.960 -0.000 0.000 0.269 406 G C 1.033 175.980 174.900 0.079 0.000 1.209 406 G CA 0.527 45.655 45.100 0.046 0.000 0.835 406 G HN 0.941 nan 8.290 nan 0.000 0.534 407 T N 0.989 115.562 114.554 0.031 0.000 2.737 407 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 407 T C 2.340 177.111 174.700 0.119 0.000 1.038 407 T CA 0.894 63.021 62.100 0.046 0.000 1.144 407 T CB -0.108 68.751 68.868 -0.014 0.000 0.866 407 T HN 0.361 nan 8.240 nan 0.000 0.434 408 R N 1.898 122.450 120.500 0.087 0.000 2.081 408 R HA 0.037 4.377 4.340 -0.000 0.000 0.235 408 R C 2.299 178.657 176.300 0.096 0.000 1.131 408 R CA 1.598 57.746 56.100 0.081 0.000 0.960 408 R CB -0.994 29.338 30.300 0.053 0.000 0.856 408 R HN 0.433 nan 8.270 nan 0.000 0.436 409 D N -0.543 119.931 120.400 0.124 0.000 2.117 409 D HA -0.205 4.434 4.640 -0.000 0.000 0.197 409 D C 1.504 177.931 176.300 0.211 0.000 0.987 409 D CA 0.836 54.926 54.000 0.149 0.000 0.829 409 D CB -0.323 40.596 40.800 0.199 0.000 0.961 409 D HN 0.307 nan 8.370 nan 0.000 0.460 410 W N 1.417 122.781 121.300 0.106 0.000 2.408 410 W HA -0.098 4.562 4.660 -0.000 0.000 0.311 410 W C 2.004 178.567 176.519 0.074 0.000 1.190 410 W CA 0.622 58.040 57.345 0.121 0.000 1.321 410 W CB -0.490 28.984 29.460 0.023 0.000 1.143 410 W HN -0.108 nan 8.180 nan 0.000 0.501 411 I N 1.127 121.778 120.570 0.136 0.000 2.300 411 I HA -0.323 3.847 4.170 -0.000 0.000 0.252 411 I C 1.605 177.686 176.117 -0.059 0.000 1.119 411 I CA 1.646 62.975 61.300 0.048 0.000 1.384 411 I CB -0.506 37.583 38.000 0.149 0.000 1.062 411 I HN 0.026 nan 8.210 nan 0.000 0.426 412 E N 0.122 120.292 120.200 -0.049 0.000 2.445 412 E HA 0.117 4.467 4.350 -0.000 0.000 0.189 412 E C 1.167 177.696 176.600 -0.119 0.000 1.069 412 E CA 0.440 56.802 56.400 -0.064 0.000 0.871 412 E CB 0.320 30.005 29.700 -0.025 0.000 0.991 412 E HN 0.583 nan 8.360 nan 0.000 0.481 413 G N 2.237 110.905 108.800 -0.220 0.000 2.144 413 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.218 413 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.218 413 G C 0.082 174.839 174.900 -0.238 0.000 0.988 413 G CA 0.082 45.031 45.100 -0.252 0.000 0.659 413 G HN 0.275 nan 8.290 nan 0.000 0.522 414 E N 1.306 121.379 120.200 -0.212 0.000 2.414 414 E HA 0.495 4.845 4.350 -0.000 0.000 0.263 414 E C 0.291 176.704 176.600 -0.311 0.000 1.000 414 E CA 0.639 56.883 56.400 -0.260 0.000 0.914 414 E CB 0.341 29.880 29.700 -0.268 0.000 0.948 414 E HN 0.155 nan 8.360 nan 0.000 0.444 415 T N 5.353 119.717 114.554 -0.316 0.000 2.758 415 T HA 0.339 4.689 4.350 -0.000 0.000 0.285 415 T C -1.007 173.581 174.700 -0.186 0.000 0.981 415 T CA -0.309 61.705 62.100 -0.143 0.000 0.965 415 T CB 0.003 68.831 68.868 -0.067 0.000 0.927 415 T HN 0.274 nan 8.240 nan 0.000 0.448 416 Y N 1.933 122.347 120.300 0.192 0.000 2.342 416 Y HA 0.525 5.075 4.550 -0.000 0.000 0.334 416 Y C 0.562 176.613 175.900 0.252 0.000 1.067 416 Y CA -0.994 57.249 58.100 0.238 0.000 1.128 416 Y CB 1.300 39.932 38.460 0.287 0.000 1.200 416 Y HN 0.488 nan 8.280 nan 0.000 0.464 417 Q N 2.316 122.339 119.800 0.371 0.000 2.340 417 Q HA 0.557 4.896 4.340 -0.000 0.000 0.268 417 Q C -1.575 174.529 176.000 0.174 0.000 1.031 417 Q CA -0.727 55.214 55.803 0.231 0.000 0.804 417 Q CB 1.853 30.661 28.738 0.116 0.000 1.286 417 Q HN 0.910 nan 8.270 nan 0.000 0.448 418 c N 4.381 122.963 118.600 -0.031 0.000 2.329 418 c HA 0.712 5.282 4.570 -0.000 0.000 0.329 418 c C -0.675 173.259 174.090 -0.259 0.000 1.275 418 c CA -0.420 55.660 56.329 -0.415 0.000 1.726 418 c CB 0.635 42.751 42.510 -0.657 0.000 2.291 418 c HN 0.997 nan 8.230 nan 0.000 0.514 419 R N 4.929 125.265 120.500 -0.274 0.000 2.476 419 R HA 0.724 5.063 4.340 -0.000 0.000 0.305 419 R C -1.608 174.586 176.300 -0.177 0.000 0.965 419 R CA -0.372 55.628 56.100 -0.168 0.000 0.867 419 R CB 1.435 31.675 30.300 -0.100 0.000 1.176 419 R HN 0.671 nan 8.270 nan 0.000 0.447 420 V N 3.483 123.312 119.914 -0.140 0.000 2.612 420 V HA 0.593 4.713 4.120 -0.000 0.000 0.301 420 V C 0.009 176.065 176.094 -0.064 0.000 1.046 420 V CA -0.417 61.815 62.300 -0.113 0.000 0.946 420 V CB 1.836 33.592 31.823 -0.111 0.000 1.003 420 V HN 1.019 nan 8.190 nan 0.000 0.459 421 T N 0.054 114.584 114.554 -0.040 0.000 2.868 421 T HA 0.732 5.082 4.350 -0.000 0.000 0.306 421 T C -1.193 173.537 174.700 0.051 0.000 1.224 421 T CA -0.673 61.422 62.100 -0.007 0.000 1.012 421 T CB 2.205 71.053 68.868 -0.033 0.000 1.221 421 T HN 0.888 nan 8.240 nan 0.000 0.499 422 H N 0.703 119.739 119.070 -0.057 0.000 3.016 422 H HA 0.259 4.815 4.556 -0.000 0.000 0.289 422 H C -2.750 172.545 175.328 -0.055 0.000 1.224 422 H CA -1.085 54.917 56.048 -0.075 0.000 1.485 422 H CB 2.109 31.825 29.762 -0.077 0.000 1.999 422 H HN 0.452 nan 8.280 nan 0.000 0.511 423 P HA -0.087 nan 4.420 nan 0.000 0.221 423 P C 0.529 178.006 177.300 0.296 0.000 1.145 423 P CA 1.378 64.591 63.100 0.188 0.000 0.795 423 P CB 0.123 31.866 31.700 0.071 0.000 0.775 424 H N -1.432 117.752 119.070 0.190 0.000 2.538 424 H HA 0.231 4.786 4.556 -0.000 0.000 0.286 424 H C -0.074 175.195 175.328 -0.098 0.000 1.035 424 H CA -0.791 55.216 56.048 -0.067 0.000 1.169 424 H CB 0.102 29.699 29.762 -0.274 0.000 1.417 424 H HN 0.052 nan 8.280 nan 0.000 0.567 425 L N 1.983 123.261 121.223 0.092 0.000 2.362 425 L HA 0.215 4.554 4.340 -0.000 0.000 0.275 425 L C -1.281 175.613 176.870 0.040 0.000 0.998 425 L CA -1.958 52.905 54.840 0.039 0.000 0.820 425 L CB 1.962 44.047 42.059 0.044 0.000 1.270 425 L HN -0.019 nan 8.230 nan 0.000 0.415 426 P HA -0.093 nan 4.420 nan 0.000 0.203 426 P C -0.139 177.169 177.300 0.012 0.000 0.968 426 P CA 0.937 64.045 63.100 0.014 0.000 0.904 426 P CB 0.320 32.021 31.700 0.002 0.000 0.646 427 R N -0.807 119.695 120.500 0.003 0.000 2.674 427 R HA 0.619 4.959 4.340 -0.000 0.000 0.266 427 R C 0.112 176.407 176.300 -0.007 0.000 1.016 427 R CA -0.871 55.229 56.100 -0.001 0.000 1.062 427 R CB 0.849 31.147 30.300 -0.004 0.000 1.142 427 R HN 0.280 nan 8.270 nan 0.000 0.517 428 A N 1.661 124.475 122.820 -0.011 0.000 2.507 428 A HA 0.193 4.513 4.320 -0.000 0.000 0.235 428 A C -0.427 177.138 177.584 -0.031 0.000 1.070 428 A CA -0.042 51.982 52.037 -0.022 0.000 0.768 428 A CB 0.098 19.083 19.000 -0.025 0.000 1.011 428 A HN 0.358 nan 8.150 nan 0.000 0.502 429 L N 1.143 122.338 121.223 -0.047 0.000 2.334 429 L HA 0.709 5.049 4.340 -0.000 0.000 0.275 429 L C 0.162 176.991 176.870 -0.067 0.000 1.036 429 L CA 0.439 55.243 54.840 -0.060 0.000 0.807 429 L CB 1.452 43.462 42.059 -0.082 0.000 1.231 429 L HN 0.767 nan 8.230 nan 0.000 0.438 430 M N 2.704 122.270 119.600 -0.056 0.000 2.277 430 M HA 0.502 4.982 4.480 -0.000 0.000 0.282 430 M C -1.157 175.127 176.300 -0.028 0.000 1.074 430 M CA -0.517 54.754 55.300 -0.047 0.000 0.954 430 M CB 2.314 34.899 32.600 -0.026 0.000 1.672 430 M HN 0.287 nan 8.290 nan 0.000 0.471 431 R N 1.108 121.593 120.500 -0.025 0.000 2.686 431 R HA 0.823 5.163 4.340 -0.000 0.000 0.286 431 R C -1.092 175.251 176.300 0.071 0.000 0.969 431 R CA -0.678 55.434 56.100 0.019 0.000 0.898 431 R CB 2.158 32.463 30.300 0.009 0.000 1.183 431 R HN 0.773 nan 8.270 nan 0.000 0.456 432 S N -0.599 115.166 115.700 0.108 0.000 2.634 432 S HA 0.824 5.294 4.470 -0.000 0.000 0.296 432 S C -0.651 174.076 174.600 0.211 0.000 1.104 432 S CA -0.749 57.549 58.200 0.164 0.000 0.920 432 S CB 2.400 65.672 63.200 0.121 0.000 1.111 432 S HN 0.459 nan 8.310 nan 0.000 0.493 433 T N 0.011 114.744 114.554 0.298 0.000 2.982 433 T HA 0.692 5.041 4.350 -0.000 0.000 0.321 433 T C -1.385 173.576 174.700 0.437 0.000 1.229 433 T CA -0.179 62.145 62.100 0.373 0.000 1.044 433 T CB 1.830 70.955 68.868 0.429 0.000 1.184 433 T HN 1.049 nan 8.240 nan 0.000 0.477 434 T N 2.114 116.842 114.554 0.290 0.000 2.830 434 T HA 0.447 4.797 4.350 -0.000 0.000 0.322 434 T C -1.285 173.138 174.700 -0.462 0.000 1.501 434 T CA -0.736 61.240 62.100 -0.207 0.000 1.036 434 T CB 1.537 70.319 68.868 -0.144 0.000 1.379 434 T HN 0.903 nan 8.240 nan 0.000 0.493 435 K N 2.368 122.067 120.400 -1.169 0.000 2.543 435 K HA 0.062 4.382 4.320 -0.000 0.000 0.279 435 K C -0.007 176.498 176.600 -0.160 0.000 1.001 435 K CA 0.477 56.373 56.287 -0.652 0.000 1.088 435 K CB 0.005 32.072 32.500 -0.722 0.000 0.863 435 K HN 0.648 nan 8.250 nan 0.000 0.488 436 T N 3.172 117.752 114.554 0.042 0.000 2.934 436 T HA -0.019 4.331 4.350 -0.000 0.000 0.306 436 T C 0.327 175.042 174.700 0.025 0.000 1.042 436 T CA 0.013 62.148 62.100 0.060 0.000 1.145 436 T CB 0.565 69.494 68.868 0.101 0.000 0.982 436 T HN 0.744 nan 8.240 nan 0.000 0.544 437 S N 1.984 117.701 115.700 0.028 0.000 2.694 437 S HA 0.874 5.344 4.470 -0.000 0.000 0.278 437 S C 0.663 175.295 174.600 0.053 0.000 1.152 437 S CA -0.154 58.059 58.200 0.022 0.000 1.010 437 S CB 1.036 64.243 63.200 0.011 0.000 1.104 437 S HN 1.504 nan 8.310 nan 0.000 0.547 438 G N 0.217 109.044 108.800 0.045 0.000 2.627 438 G HA2 0.021 3.981 3.960 -0.000 0.000 0.214 438 G HA3 0.021 3.981 3.960 -0.000 0.000 0.214 438 G C -3.132 171.808 174.900 0.067 0.000 1.331 438 G CA -0.628 44.508 45.100 0.059 0.000 0.891 438 G HN 0.826 nan 8.290 nan 0.000 0.539 439 P HA 0.543 nan 4.420 nan 0.000 0.272 439 P C -0.228 177.140 177.300 0.115 0.000 1.240 439 P CA -0.260 62.886 63.100 0.077 0.000 0.791 439 P CB 0.441 32.178 31.700 0.062 0.000 0.978 440 R N 0.578 121.145 120.500 0.111 0.000 2.807 440 R HA 0.873 5.213 4.340 -0.000 0.000 0.276 440 R C -1.104 175.277 176.300 0.135 0.000 0.979 440 R CA -0.939 55.258 56.100 0.160 0.000 0.928 440 R CB 2.129 32.511 30.300 0.137 0.000 1.191 440 R HN 0.547 nan 8.270 nan 0.000 0.471 441 A N 0.747 123.669 122.820 0.168 0.000 2.488 441 A HA 0.667 4.987 4.320 -0.000 0.000 0.295 441 A C -0.916 176.693 177.584 0.042 0.000 1.045 441 A CA -0.567 51.524 52.037 0.090 0.000 0.703 441 A CB 1.661 20.703 19.000 0.070 0.000 1.271 441 A HN 0.757 nan 8.150 nan 0.000 0.400 442 A N 3.941 126.765 122.820 0.007 0.000 2.425 442 A HA 0.690 5.009 4.320 -0.000 0.000 0.249 442 A C -2.185 175.358 177.584 -0.068 0.000 1.084 442 A CA -1.115 50.890 52.037 -0.054 0.000 0.781 442 A CB -0.317 18.665 19.000 -0.030 0.000 1.019 442 A HN 0.581 nan 8.150 nan 0.000 0.490 443 P HA 0.268 nan 4.420 nan 0.000 0.278 443 P C -0.806 176.452 177.300 -0.071 0.000 1.238 443 P CA -0.141 62.938 63.100 -0.034 0.000 0.794 443 P CB 0.996 32.574 31.700 -0.204 0.000 0.955 444 E N 0.638 120.808 120.200 -0.049 0.000 2.204 444 E HA 0.478 4.828 4.350 -0.000 0.000 0.276 444 E C -0.744 175.629 176.600 -0.380 0.000 0.974 444 E CA -1.066 55.202 56.400 -0.220 0.000 0.815 444 E CB 1.691 31.311 29.700 -0.133 0.000 1.119 444 E HN 0.156 nan 8.360 nan 0.000 0.393 445 V N 3.180 122.725 119.914 -0.615 0.000 2.588 445 V HA 0.375 4.495 4.120 -0.000 0.000 0.304 445 V C -1.395 174.230 176.094 -0.781 0.000 1.042 445 V CA -0.865 61.113 62.300 -0.537 0.000 0.877 445 V CB 0.805 32.435 31.823 -0.322 0.000 0.996 445 V HN 0.577 nan 8.190 nan 0.000 0.425 446 Y N 2.260 122.508 120.300 -0.088 0.000 2.346 446 Y HA 0.773 5.322 4.550 -0.000 0.000 0.332 446 Y C 0.202 175.887 175.900 -0.358 0.000 0.985 446 Y CA -0.704 57.253 58.100 -0.239 0.000 1.112 446 Y CB 2.128 40.557 38.460 -0.052 0.000 1.170 446 Y HN 0.724 nan 8.280 nan 0.000 0.447 447 A N 3.992 126.583 122.820 -0.381 0.000 2.318 447 A HA 0.891 5.211 4.320 -0.000 0.000 0.324 447 A C -1.429 175.869 177.584 -0.477 0.000 1.170 447 A CA -0.459 51.461 52.037 -0.195 0.000 0.810 447 A CB 0.393 19.389 19.000 -0.007 0.000 1.198 447 A HN 0.588 nan 8.150 nan 0.000 0.484 448 F N 0.632 120.721 119.950 0.232 0.000 2.639 448 F HA 0.805 5.331 4.527 -0.000 0.000 0.339 448 F C 0.533 176.397 175.800 0.107 0.000 1.071 448 F CA -0.466 57.623 58.000 0.149 0.000 0.994 448 F CB 2.287 41.365 39.000 0.129 0.000 1.341 448 F HN 0.703 nan 8.300 nan 0.000 0.498 449 A N 0.344 123.318 122.820 0.256 0.000 2.398 449 A HA 0.641 4.961 4.320 -0.000 0.000 0.301 449 A C -0.530 177.099 177.584 0.075 0.000 1.041 449 A CA -0.718 51.377 52.037 0.097 0.000 0.711 449 A CB 0.719 19.730 19.000 0.018 0.000 1.240 449 A HN 0.768 nan 8.150 nan 0.000 0.420 450 T N 1.440 116.016 114.554 0.036 0.000 2.898 450 T HA 0.556 4.905 4.350 -0.000 0.000 0.301 450 T C -1.938 172.776 174.700 0.023 0.000 1.049 450 T CA -1.069 61.043 62.100 0.019 0.000 1.095 450 T CB 0.325 69.206 68.868 0.021 0.000 0.976 450 T HN 0.519 nan 8.240 nan 0.000 0.539 451 P HA 0.134 nan 4.420 nan 0.000 0.272 451 P C -0.329 177.060 177.300 0.149 0.000 1.240 451 P CA -0.416 62.708 63.100 0.040 0.000 0.791 451 P CB 0.588 32.290 31.700 0.003 0.000 0.978 452 E N 1.951 122.224 120.200 0.122 0.000 2.229 452 E HA 0.190 4.540 4.350 -0.000 0.000 0.283 452 E C -0.817 175.959 176.600 0.292 0.000 1.030 452 E CA -0.406 56.092 56.400 0.163 0.000 0.836 452 E CB 0.443 30.168 29.700 0.042 0.000 1.068 452 E HN 0.434 nan 8.360 nan 0.000 0.401 453 W N 3.784 125.078 121.300 -0.010 0.000 3.062 453 W HA 0.382 5.042 4.660 0.000 0.000 0.336 453 W C -2.720 173.804 176.519 0.009 0.000 1.224 453 W CA -2.353 54.991 57.345 -0.002 0.000 1.159 453 W CB -0.492 28.964 29.460 -0.007 0.000 1.454 453 W HN 0.245 nan 8.180 nan 0.000 0.569 454 P HA -0.117 nan 4.420 nan 0.000 0.218 454 P C 1.816 178.794 177.300 -0.537 0.000 1.146 454 P CA 3.464 66.448 63.100 -0.195 0.000 0.813 454 P CB -0.089 31.590 31.700 -0.033 0.000 0.778 455 G N -1.115 106.938 108.800 -1.244 0.000 2.484 455 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.218 455 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.218 455 G C 0.408 174.534 174.900 -1.290 0.000 1.130 455 G CA 0.666 44.766 45.100 -1.667 0.000 0.784 455 G HN 0.441 nan 8.290 nan 0.000 0.543 456 S N -1.023 113.866 115.700 -1.351 0.000 2.389 456 S HA 0.528 4.997 4.470 -0.000 0.000 0.201 456 S C 0.435 174.861 174.600 -0.290 0.000 1.422 456 S CA -0.850 57.023 58.200 -0.546 0.000 1.216 456 S CB 1.415 64.492 63.200 -0.207 0.000 1.130 456 S HN 0.221 nan 8.310 nan 0.000 0.465 457 R N 0.786 121.177 120.500 -0.182 0.000 2.279 457 R HA 0.205 4.544 4.340 -0.000 0.000 0.195 457 R C -0.030 176.345 176.300 0.125 0.000 0.905 457 R CA 0.320 56.404 56.100 -0.028 0.000 1.044 457 R CB 0.212 30.476 30.300 -0.059 0.000 1.056 457 R HN 0.484 nan 8.270 nan 0.000 0.535 458 D N 0.133 120.575 120.400 0.070 0.000 2.433 458 D HA 0.151 4.791 4.640 -0.000 0.000 0.211 458 D C -0.112 176.213 176.300 0.042 0.000 1.114 458 D CA 0.450 54.475 54.000 0.042 0.000 0.837 458 D CB 0.887 41.651 40.800 -0.061 0.000 0.984 458 D HN -0.011 nan 8.370 nan 0.000 0.505 459 K N 0.324 120.837 120.400 0.188 0.000 2.508 459 K HA 0.604 4.923 4.320 -0.000 0.000 0.260 459 K C -0.958 175.799 176.600 0.262 0.000 0.949 459 K CA -0.816 55.595 56.287 0.207 0.000 0.834 459 K CB 2.995 35.528 32.500 0.055 0.000 1.365 459 K HN -0.240 nan 8.250 nan 0.000 0.437 460 R N 0.122 120.756 120.500 0.222 0.000 2.698 460 R HA 0.382 4.722 4.340 -0.000 0.000 0.275 460 R C -1.520 174.757 176.300 -0.039 0.000 1.001 460 R CA -0.379 55.748 56.100 0.044 0.000 0.896 460 R CB 2.039 32.247 30.300 -0.153 0.000 1.218 460 R HN 0.568 nan 8.270 nan 0.000 0.462 461 T N 4.308 118.845 114.554 -0.027 0.000 2.749 461 T HA 0.489 4.839 4.350 -0.000 0.000 0.287 461 T C -0.238 174.409 174.700 -0.089 0.000 0.970 461 T CA -0.508 61.557 62.100 -0.058 0.000 0.980 461 T CB 0.349 69.220 68.868 0.006 0.000 0.924 461 T HN 0.232 nan 8.240 nan 0.000 0.456 462 L N 2.490 123.603 121.223 -0.184 0.000 2.334 462 L HA 0.865 5.205 4.340 -0.000 0.000 0.275 462 L C 0.227 177.100 176.870 0.005 0.000 1.036 462 L CA -0.973 53.776 54.840 -0.150 0.000 0.807 462 L CB 1.435 43.235 42.059 -0.431 0.000 1.231 462 L HN 0.702 nan 8.230 nan 0.000 0.438 463 A N 1.409 124.394 122.820 0.275 0.000 2.515 463 A HA 0.753 5.072 4.320 -0.000 0.000 0.296 463 A C -1.590 176.387 177.584 0.655 0.000 1.094 463 A CA -0.490 51.815 52.037 0.448 0.000 0.718 463 A CB 1.980 21.198 19.000 0.363 0.000 1.307 463 A HN 0.740 nan 8.150 nan 0.000 0.408 464 c N 1.505 120.496 118.600 0.653 0.000 2.782 464 c HA 0.738 5.308 4.570 -0.000 0.000 0.328 464 c C -1.887 172.480 174.090 0.461 0.000 1.145 464 c CA -0.502 56.103 56.329 0.461 0.000 1.358 464 c CB 0.793 43.389 42.510 0.144 0.000 1.841 464 c HN 1.218 nan 8.230 nan 0.000 0.477 465 L N 6.703 128.168 121.223 0.404 0.000 2.325 465 L HA 0.840 5.179 4.340 -0.000 0.000 0.281 465 L C -1.175 175.802 176.870 0.179 0.000 1.004 465 L CA -0.001 54.964 54.840 0.209 0.000 0.823 465 L CB 1.152 43.341 42.059 0.217 0.000 1.236 465 L HN 0.591 nan 8.230 nan 0.000 0.415 466 I N 5.415 126.055 120.570 0.117 0.000 2.389 466 I HA 0.580 4.750 4.170 -0.000 0.000 0.288 466 I C -0.163 176.148 176.117 0.323 0.000 0.999 466 I CA -0.013 61.370 61.300 0.138 0.000 1.129 466 I CB 1.660 39.700 38.000 0.067 0.000 1.288 466 I HN 0.769 nan 8.210 nan 0.000 0.444 467 Q N 3.888 123.867 119.800 0.298 0.000 2.615 467 Q HA 0.569 4.909 4.340 -0.000 0.000 0.298 467 Q C -0.671 175.431 176.000 0.169 0.000 1.023 467 Q CA -0.965 54.992 55.803 0.256 0.000 0.768 467 Q CB 1.388 30.222 28.738 0.160 0.000 1.500 467 Q HN 0.409 nan 8.270 nan 0.000 0.441 468 N N -0.644 118.044 118.700 -0.020 0.000 2.725 468 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 468 N C -1.190 174.305 175.510 -0.025 0.000 1.103 468 N CA 1.474 54.487 53.050 -0.061 0.000 0.707 468 N CB -1.840 36.650 38.487 0.004 0.000 1.043 468 N HN 0.587 nan 8.380 nan 0.000 0.553 469 F N -1.297 118.661 119.950 0.013 0.000 2.432 469 F HA 0.837 5.364 4.527 0.000 0.000 0.329 469 F C 0.367 176.259 175.800 0.154 0.000 1.076 469 F CA -1.068 56.866 58.000 -0.110 0.000 1.018 469 F CB 1.195 39.935 39.000 -0.435 0.000 1.201 469 F HN -0.147 nan 8.300 nan 0.000 0.489 470 M N 3.185 123.026 119.600 0.402 0.000 2.322 470 M HA 0.328 4.807 4.480 -0.000 0.000 0.285 470 M C -2.778 173.850 176.300 0.546 0.000 1.119 470 M CA -1.644 53.950 55.300 0.490 0.000 0.953 470 M CB 3.280 36.050 32.600 0.283 0.000 1.701 470 M HN 0.425 nan 8.290 nan 0.000 0.479 471 P HA 0.113 nan 4.420 nan 0.000 0.289 471 P C 0.067 177.611 177.300 0.406 0.000 1.299 471 P CA 0.022 63.346 63.100 0.373 0.000 0.766 471 P CB 0.667 32.486 31.700 0.197 0.000 1.226 472 E N -0.327 119.831 120.200 -0.070 0.000 2.130 472 E HA -0.171 4.178 4.350 -0.000 0.000 0.196 472 E C -0.099 176.541 176.600 0.065 0.000 0.998 472 E CA 0.892 57.044 56.400 -0.413 0.000 0.806 472 E CB -0.335 28.872 29.700 -0.821 0.000 0.738 472 E HN 0.367 nan 8.360 nan 0.000 0.459 473 D N 1.135 121.563 120.400 0.048 0.000 2.520 473 D HA 0.060 4.700 4.640 -0.000 0.000 0.243 473 D C 0.029 176.335 176.300 0.011 0.000 1.160 473 D CA 0.903 54.917 54.000 0.024 0.000 0.877 473 D CB 0.852 41.664 40.800 0.020 0.000 1.150 473 D HN 0.229 nan 8.370 nan 0.000 0.494 474 I N 0.604 121.162 120.570 -0.020 0.000 2.785 474 I HA 0.052 4.222 4.170 -0.000 0.000 0.293 474 I C -1.250 174.838 176.117 -0.049 0.000 1.446 474 I CA -0.356 60.892 61.300 -0.087 0.000 1.028 474 I CB 1.885 39.648 38.000 -0.395 0.000 1.349 474 I HN 0.111 nan 8.210 nan 0.000 0.438 475 S N 5.127 120.819 115.700 -0.014 0.000 2.472 475 S HA 0.725 5.195 4.470 -0.000 0.000 0.303 475 S C -0.952 173.632 174.600 -0.028 0.000 1.099 475 S CA -0.573 57.639 58.200 0.019 0.000 1.077 475 S CB 1.941 65.219 63.200 0.130 0.000 1.031 475 S HN 0.334 nan 8.310 nan 0.000 0.487 476 V N 3.596 123.482 119.914 -0.046 0.000 2.531 476 V HA 0.531 4.651 4.120 -0.000 0.000 0.301 476 V C -0.725 175.276 176.094 -0.156 0.000 1.034 476 V CA -0.718 61.504 62.300 -0.131 0.000 0.865 476 V CB 1.651 33.386 31.823 -0.148 0.000 0.995 476 V HN 0.846 nan 8.190 nan 0.000 0.424 477 Q N 2.416 122.080 119.800 -0.226 0.000 2.484 477 Q HA 0.633 4.972 4.340 -0.000 0.000 0.285 477 Q C -1.745 174.088 176.000 -0.278 0.000 1.097 477 Q CA -0.413 55.304 55.803 -0.144 0.000 0.802 477 Q CB 2.647 31.366 28.738 -0.032 0.000 1.444 477 Q HN 0.685 nan 8.270 nan 0.000 0.429 478 W N 1.461 122.742 121.300 -0.032 0.000 2.532 478 W HA 0.618 5.278 4.660 -0.000 0.000 0.321 478 W C -1.138 175.447 176.519 0.110 0.000 1.037 478 W CA -0.406 56.965 57.345 0.044 0.000 1.220 478 W CB 1.042 30.551 29.460 0.082 0.000 1.361 478 W HN 0.328 nan 8.180 nan 0.000 0.468 479 L N 4.027 125.437 121.223 0.310 0.000 2.325 479 L HA 0.578 4.918 4.340 -0.000 0.000 0.278 479 L C -0.147 176.897 176.870 0.289 0.000 1.023 479 L CA -1.024 53.955 54.840 0.231 0.000 0.811 479 L CB 1.701 43.834 42.059 0.124 0.000 1.249 479 L HN 0.442 nan 8.230 nan 0.000 0.431 480 H N 4.075 123.198 119.070 0.089 0.000 3.042 480 H HA 0.092 4.648 4.556 -0.000 0.000 0.345 480 H C -0.445 174.852 175.328 -0.051 0.000 1.052 480 H CA -0.433 55.595 56.048 -0.033 0.000 1.311 480 H CB 1.710 31.451 29.762 -0.034 0.000 1.810 480 H HN 0.880 nan 8.280 nan 0.000 0.505 481 N N 4.131 122.440 118.700 -0.651 0.000 2.725 481 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 481 N C -0.502 174.868 175.510 -0.233 0.000 1.031 481 N CA 1.183 53.915 53.050 -0.529 0.000 0.720 481 N CB -0.450 37.571 38.487 -0.776 0.000 0.930 481 N HN 0.947 nan 8.380 nan 0.000 0.543 482 E N -2.370 117.753 120.200 -0.130 0.000 2.971 482 E HA -0.233 4.117 4.350 -0.000 0.000 0.278 482 E C -1.005 175.583 176.600 -0.021 0.000 1.009 482 E CA 1.035 57.403 56.400 -0.054 0.000 0.862 482 E CB -0.674 28.994 29.700 -0.053 0.000 1.436 482 E HN 0.285 nan 8.360 nan 0.000 0.434 483 V N 0.808 120.716 119.914 -0.009 0.000 2.680 483 V HA 0.240 4.360 4.120 -0.000 0.000 0.309 483 V C 0.162 176.312 176.094 0.093 0.000 1.052 483 V CA -0.541 61.784 62.300 0.041 0.000 0.908 483 V CB 1.796 33.648 31.823 0.049 0.000 1.001 483 V HN 0.148 nan 8.190 nan 0.000 0.431 484 Q N 4.138 123.995 119.800 0.095 0.000 2.456 484 Q HA 0.456 4.796 4.340 -0.000 0.000 0.234 484 Q C -0.661 175.413 176.000 0.124 0.000 1.061 484 Q CA -0.472 55.400 55.803 0.114 0.000 0.896 484 Q CB 0.645 29.437 28.738 0.090 0.000 1.233 484 Q HN 0.688 nan 8.270 nan 0.000 0.506 485 L N 4.764 126.099 121.223 0.187 0.000 2.516 485 L HA 0.061 4.401 4.340 -0.000 0.000 0.288 485 L C -1.847 175.110 176.870 0.146 0.000 1.246 485 L CA -1.316 53.637 54.840 0.188 0.000 0.844 485 L CB -0.300 41.919 42.059 0.266 0.000 1.106 485 L HN 0.529 nan 8.230 nan 0.000 0.509 486 P HA 0.029 nan 4.420 nan 0.000 0.269 486 P C -0.107 177.187 177.300 -0.009 0.000 1.209 486 P CA -0.254 62.863 63.100 0.028 0.000 0.776 486 P CB 0.529 32.234 31.700 0.009 0.000 0.876 487 D N 2.063 122.418 120.400 -0.076 0.000 2.133 487 D HA -0.193 4.446 4.640 -0.000 0.000 0.195 487 D C 1.935 177.997 176.300 -0.396 0.000 0.997 487 D CA 1.940 55.798 54.000 -0.236 0.000 0.840 487 D CB -0.678 40.031 40.800 -0.151 0.000 0.947 487 D HN 0.379 nan 8.370 nan 0.000 0.452 488 A N 1.112 123.816 122.820 -0.193 0.000 2.032 488 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 488 A C 2.089 179.590 177.584 -0.139 0.000 1.165 488 A CA 1.213 53.162 52.037 -0.147 0.000 0.645 488 A CB -0.316 18.637 19.000 -0.077 0.000 0.807 488 A HN 0.030 nan 8.150 nan 0.000 0.453 489 R N 0.087 120.518 120.500 -0.115 0.000 2.127 489 R HA -0.091 4.248 4.340 -0.000 0.000 0.238 489 R C 0.538 176.831 176.300 -0.012 0.000 1.134 489 R CA 1.589 57.668 56.100 -0.035 0.000 0.975 489 R CB -0.855 29.478 30.300 0.054 0.000 0.865 489 R HN 0.954 nan 8.270 nan 0.000 0.447 490 H N -3.539 115.553 119.070 0.037 0.000 2.670 490 H HA 0.530 5.086 4.556 -0.000 0.000 0.361 490 H C -1.025 174.358 175.328 0.091 0.000 1.169 490 H CA -0.917 55.163 56.048 0.053 0.000 1.198 490 H CB 1.447 31.310 29.762 0.168 0.000 1.700 490 H HN -0.230 nan 8.280 nan 0.000 0.542 491 S N 1.358 117.215 115.700 0.262 0.000 2.520 491 S HA 0.387 4.857 4.470 -0.000 0.000 0.324 491 S C -1.040 173.743 174.600 0.305 0.000 1.069 491 S CA -0.561 57.759 58.200 0.200 0.000 1.121 491 S CB -0.298 62.976 63.200 0.124 0.000 0.971 491 S HN 0.720 nan 8.310 nan 0.000 0.463 492 T N 3.978 118.725 114.554 0.322 0.000 2.792 492 T HA 0.444 4.794 4.350 -0.000 0.000 0.280 492 T C 0.494 175.320 174.700 0.211 0.000 0.990 492 T CA -0.680 61.605 62.100 0.308 0.000 0.960 492 T CB 1.405 70.477 68.868 0.340 0.000 0.939 492 T HN 0.738 nan 8.240 nan 0.000 0.439 493 T N 2.101 116.786 114.554 0.218 0.000 2.701 493 T HA 0.272 4.622 4.350 -0.000 0.000 0.303 493 T C -0.008 174.756 174.700 0.107 0.000 1.030 493 T CA -0.816 61.381 62.100 0.161 0.000 1.010 493 T CB 0.466 69.456 68.868 0.204 0.000 1.007 493 T HN 0.323 nan 8.240 nan 0.000 0.532 494 Q N 1.013 120.847 119.800 0.056 0.000 2.230 494 Q HA 0.374 4.714 4.340 -0.000 0.000 0.253 494 Q C -2.467 173.519 176.000 -0.023 0.000 0.919 494 Q CA -2.293 53.525 55.803 0.024 0.000 0.908 494 Q CB 1.022 29.766 28.738 0.010 0.000 1.245 494 Q HN 0.526 nan 8.270 nan 0.000 0.437 495 P HA -0.039 nan 4.420 nan 0.000 0.260 495 P C -0.593 176.680 177.300 -0.045 0.000 1.172 495 P CA 0.771 63.852 63.100 -0.032 0.000 0.760 495 P CB 0.487 32.160 31.700 -0.045 0.000 0.773 496 R N 2.465 122.827 120.500 -0.230 0.000 2.807 496 R HA 0.404 4.744 4.340 -0.000 0.000 0.276 496 R C -0.177 176.087 176.300 -0.060 0.000 0.979 496 R CA -1.140 54.861 56.100 -0.165 0.000 0.928 496 R CB 1.883 31.931 30.300 -0.420 0.000 1.191 496 R HN 0.343 nan 8.270 nan 0.000 0.471 497 K N 1.248 121.625 120.400 -0.038 0.000 2.379 497 K HA 0.014 4.334 4.320 -0.000 0.000 0.284 497 K C 1.212 177.810 176.600 -0.004 0.000 1.044 497 K CA -0.006 56.124 56.287 -0.262 0.000 0.974 497 K CB 0.974 33.336 32.500 -0.231 0.000 0.962 497 K HN 0.709 nan 8.250 nan 0.000 0.474 498 T N 1.189 115.726 114.554 -0.028 0.000 2.558 498 T HA -0.168 4.181 4.350 -0.000 0.000 0.247 498 T C 0.774 175.471 174.700 -0.005 0.000 1.146 498 T CA 0.853 63.008 62.100 0.091 0.000 1.289 498 T CB -0.130 68.732 68.868 -0.010 0.000 0.905 498 T HN 0.744 nan 8.240 nan 0.000 0.397 499 K N 0.117 120.477 120.400 -0.066 0.000 3.413 499 K HA 0.559 4.879 4.320 -0.000 0.000 0.180 499 K C 0.953 177.503 176.600 -0.083 0.000 1.038 499 K CA -0.158 56.093 56.287 -0.060 0.000 0.864 499 K CB 0.344 32.815 32.500 -0.049 0.000 0.739 499 K HN 0.757 nan 8.250 nan 0.000 0.477 500 G N 0.700 109.423 108.800 -0.129 0.000 2.347 500 G HA2 -0.391 3.568 3.960 -0.000 0.000 0.247 500 G HA3 -0.391 3.568 3.960 -0.000 0.000 0.247 500 G C 1.042 175.854 174.900 -0.146 0.000 1.037 500 G CA 0.626 45.644 45.100 -0.138 0.000 0.622 500 G HN 0.381 nan 8.290 nan 0.000 0.521 501 S N 0.978 116.605 115.700 -0.122 0.000 2.528 501 S HA 0.363 4.833 4.470 -0.000 0.000 0.244 501 S C 1.668 176.183 174.600 -0.142 0.000 0.982 501 S CA 1.756 59.896 58.200 -0.100 0.000 0.953 501 S CB -0.239 62.918 63.200 -0.072 0.000 0.754 501 S HN 2.272 nan 8.310 nan 0.000 0.529 502 G N 0.141 108.785 108.800 -0.261 0.000 2.236 502 G HA2 0.162 4.122 3.960 -0.000 0.000 0.231 502 G HA3 0.162 4.122 3.960 -0.000 0.000 0.231 502 G C -1.264 173.209 174.900 -0.712 0.000 1.334 502 G CA -1.024 43.838 45.100 -0.398 0.000 1.137 502 G HN 0.180 nan 8.290 nan 0.000 0.482 503 F N 0.402 120.044 119.950 -0.513 0.000 2.575 503 F HA 0.884 5.411 4.527 0.000 0.000 0.330 503 F C 0.193 175.561 175.800 -0.719 0.000 1.056 503 F CA -0.494 57.113 58.000 -0.656 0.000 0.964 503 F CB 2.106 40.573 39.000 -0.888 0.000 1.258 503 F HN 0.660 nan 8.300 nan 0.000 0.484 504 F N -0.506 119.308 119.950 -0.228 0.000 2.613 504 F HA 0.898 5.424 4.527 -0.001 0.000 0.310 504 F C -2.079 173.790 175.800 0.115 0.000 1.085 504 F CA -1.362 56.595 58.000 -0.071 0.000 0.945 504 F CB 1.071 39.999 39.000 -0.121 0.000 1.298 504 F HN 0.249 nan 8.300 nan 0.000 0.455 505 V N 2.630 122.717 119.914 0.289 0.000 2.925 505 V HA 0.557 4.677 4.120 -0.000 0.000 0.311 505 V C -1.520 174.717 176.094 0.238 0.000 1.104 505 V CA -0.745 61.679 62.300 0.206 0.000 0.954 505 V CB 2.266 34.239 31.823 0.249 0.000 1.022 505 V HN 0.738 nan 8.190 nan 0.000 0.427 506 F N 1.720 121.861 119.950 0.319 0.000 2.520 506 F HA 0.732 5.259 4.527 -0.001 0.000 0.322 506 F C 0.315 176.271 175.800 0.260 0.000 1.103 506 F CA -0.249 57.935 58.000 0.308 0.000 0.926 506 F CB 2.252 41.434 39.000 0.303 0.000 1.154 506 F HN 0.408 nan 8.300 nan 0.000 0.453 507 S N 3.830 119.847 115.700 0.528 0.000 2.526 507 S HA 0.712 5.182 4.470 -0.000 0.000 0.293 507 S C -1.156 173.750 174.600 0.510 0.000 1.092 507 S CA -0.673 57.813 58.200 0.477 0.000 0.980 507 S CB 1.240 64.701 63.200 0.435 0.000 1.048 507 S HN 0.761 nan 8.310 nan 0.000 0.483 508 R N 3.316 124.040 120.500 0.372 0.000 2.532 508 R HA 0.710 5.050 4.340 -0.000 0.000 0.297 508 R C -2.122 174.191 176.300 0.022 0.000 0.984 508 R CA -0.708 55.506 56.100 0.189 0.000 0.884 508 R CB 1.301 31.676 30.300 0.125 0.000 1.182 508 R HN 0.569 nan 8.270 nan 0.000 0.442 509 L N 2.992 124.060 121.223 -0.258 0.000 2.409 509 L HA 0.428 4.767 4.340 -0.000 0.000 0.272 509 L C -1.169 175.490 176.870 -0.350 0.000 0.980 509 L CA -0.191 54.383 54.840 -0.444 0.000 0.826 509 L CB 2.189 43.562 42.059 -1.143 0.000 1.268 509 L HN 0.651 nan 8.230 nan 0.000 0.407 510 E N 4.835 124.910 120.200 -0.208 0.000 2.115 510 E HA 0.478 4.828 4.350 -0.000 0.000 0.282 510 E C -0.651 175.854 176.600 -0.158 0.000 0.987 510 E CA -0.627 55.686 56.400 -0.145 0.000 0.797 510 E CB 1.797 31.458 29.700 -0.065 0.000 1.086 510 E HN 0.521 nan 8.360 nan 0.000 0.397 511 V N 0.377 120.182 119.914 -0.182 0.000 2.850 511 V HA 0.665 4.785 4.120 -0.000 0.000 0.315 511 V C 0.206 176.319 176.094 0.031 0.000 1.064 511 V CA -0.748 61.466 62.300 -0.144 0.000 0.979 511 V CB 1.625 33.173 31.823 -0.459 0.000 1.039 511 V HN 0.707 nan 8.190 nan 0.000 0.452 512 T N -0.107 114.440 114.554 -0.012 0.000 2.940 512 T HA 0.465 4.815 4.350 -0.000 0.000 0.288 512 T C 0.870 175.140 174.700 -0.716 0.000 1.033 512 T CA -0.177 61.803 62.100 -0.199 0.000 1.033 512 T CB 1.862 70.622 68.868 -0.180 0.000 1.079 512 T HN 0.933 nan 8.240 nan 0.000 0.496 513 R N 0.741 120.443 120.500 -1.330 0.000 2.096 513 R HA -0.139 4.200 4.340 -0.000 0.000 0.240 513 R C 2.403 178.017 176.300 -1.145 0.000 1.139 513 R CA 1.898 56.718 56.100 -2.134 0.000 0.952 513 R CB -1.106 28.567 30.300 -1.045 0.000 0.854 513 R HN 0.824 nan 8.270 nan 0.000 0.436 514 A N 1.200 123.680 122.820 -0.566 0.000 1.892 514 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 514 A C 1.963 179.441 177.584 -0.176 0.000 1.188 514 A CA 1.934 53.798 52.037 -0.288 0.000 0.631 514 A CB -0.595 18.303 19.000 -0.170 0.000 0.822 514 A HN 0.618 nan 8.150 nan 0.000 0.447 515 E N -1.058 119.068 120.200 -0.123 0.000 2.038 515 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 515 E C 1.849 178.594 176.600 0.242 0.000 1.000 515 E CA 1.649 58.102 56.400 0.090 0.000 0.803 515 E CB -0.424 29.331 29.700 0.092 0.000 0.750 515 E HN 1.049 nan 8.360 nan 0.000 0.448 516 W N 1.604 123.071 121.300 0.277 0.000 2.595 516 W HA 0.077 4.737 4.660 -0.000 0.000 0.257 516 W C 1.323 177.950 176.519 0.180 0.000 1.267 516 W CA 0.351 57.891 57.345 0.324 0.000 1.300 516 W CB -0.197 29.500 29.460 0.395 0.000 1.120 516 W HN -0.055 nan 8.180 nan 0.000 0.618 517 E N 0.262 120.526 120.200 0.107 0.000 2.299 517 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 517 E C 2.304 178.966 176.600 0.103 0.000 0.998 517 E CA 0.798 57.262 56.400 0.107 0.000 0.851 517 E CB 0.077 29.740 29.700 -0.061 0.000 0.795 517 E HN 0.259 nan 8.360 nan 0.000 0.492 518 Q N 0.330 120.193 119.800 0.106 0.000 2.020 518 Q HA -0.055 4.285 4.340 -0.000 0.000 0.198 518 Q C 0.718 176.761 176.000 0.071 0.000 0.974 518 Q CA 1.144 56.993 55.803 0.077 0.000 0.829 518 Q CB 0.024 28.820 28.738 0.097 0.000 0.894 518 Q HN -0.131 nan 8.270 nan 0.000 0.433 519 K N 1.037 121.521 120.400 0.140 0.000 2.656 519 K HA 0.100 4.420 4.320 -0.000 0.000 0.253 519 K C -1.862 174.827 176.600 0.148 0.000 1.002 519 K CA -0.126 56.202 56.287 0.069 0.000 0.880 519 K CB 1.318 33.733 32.500 -0.141 0.000 1.232 519 K HN -0.189 nan 8.250 nan 0.000 0.456 520 D N 3.457 123.959 120.400 0.170 0.000 2.885 520 D HA 0.053 4.693 4.640 -0.000 0.000 0.234 520 D C -1.027 175.364 176.300 0.152 0.000 1.129 520 D CA 0.461 54.608 54.000 0.246 0.000 0.991 520 D CB 0.105 41.044 40.800 0.232 0.000 1.137 520 D HN 0.536 nan 8.370 nan 0.000 0.459 521 E N 1.353 121.520 120.200 -0.056 0.000 2.349 521 E HA 0.195 4.545 4.350 -0.000 0.000 0.290 521 E C -1.569 174.913 176.600 -0.196 0.000 0.901 521 E CA -0.662 55.740 56.400 0.003 0.000 0.800 521 E CB 0.539 30.251 29.700 0.020 0.000 1.303 521 E HN -0.028 nan 8.360 nan 0.000 0.397 522 F N 4.570 124.667 119.950 0.245 0.000 2.477 522 F HA 0.448 4.974 4.527 -0.000 0.000 0.335 522 F C 0.053 176.040 175.800 0.312 0.000 1.130 522 F CA -1.075 57.112 58.000 0.311 0.000 0.948 522 F CB 1.233 40.383 39.000 0.250 0.000 1.154 522 F HN 0.391 nan 8.300 nan 0.000 0.439 523 I N 2.542 123.340 120.570 0.379 0.000 2.377 523 I HA 0.594 4.764 4.170 -0.000 0.000 0.293 523 I C -0.896 175.231 176.117 0.016 0.000 0.987 523 I CA -0.851 60.557 61.300 0.180 0.000 1.185 523 I CB 1.274 39.316 38.000 0.070 0.000 1.341 523 I HN 0.679 nan 8.210 nan 0.000 0.455 524 c N 7.998 126.429 118.600 -0.283 0.000 2.246 524 c HA 0.630 5.200 4.570 -0.000 0.000 0.329 524 c C 0.126 173.942 174.090 -0.456 0.000 1.221 524 c CA -0.373 55.471 56.329 -0.807 0.000 1.697 524 c CB -0.725 41.172 42.510 -1.022 0.000 2.312 524 c HN 0.966 nan 8.230 nan 0.000 0.509 525 R N 4.424 124.683 120.500 -0.402 0.000 2.562 525 R HA 0.726 5.066 4.340 -0.000 0.000 0.298 525 R C -0.763 175.406 176.300 -0.218 0.000 0.961 525 R CA -0.222 55.739 56.100 -0.232 0.000 0.881 525 R CB 1.583 31.816 30.300 -0.112 0.000 1.159 525 R HN 0.860 nan 8.270 nan 0.000 0.450 526 A N 3.515 126.231 122.820 -0.173 0.000 2.342 526 A HA 0.583 4.902 4.320 -0.000 0.000 0.323 526 A C -1.140 176.398 177.584 -0.077 0.000 1.125 526 A CA -0.621 51.325 52.037 -0.153 0.000 0.785 526 A CB 1.805 20.678 19.000 -0.210 0.000 1.221 526 A HN 0.455 nan 8.150 nan 0.000 0.463 527 V N 4.090 123.994 119.914 -0.017 0.000 2.417 527 V HA 0.512 4.632 4.120 -0.000 0.000 0.291 527 V C -0.411 175.730 176.094 0.079 0.000 1.024 527 V CA -0.316 62.017 62.300 0.055 0.000 0.861 527 V CB 1.269 33.188 31.823 0.160 0.000 0.985 527 V HN 0.961 nan 8.190 nan 0.000 0.436 528 H N 3.486 122.499 119.070 -0.094 0.000 3.029 528 H HA 0.223 4.779 4.556 -0.000 0.000 0.358 528 H C 0.788 175.973 175.328 -0.239 0.000 1.129 528 H CA -0.047 55.937 56.048 -0.106 0.000 1.230 528 H CB 2.427 32.085 29.762 -0.174 0.000 1.827 528 H HN 0.860 nan 8.280 nan 0.000 0.530 529 E N 2.868 122.811 120.200 -0.428 0.000 2.130 529 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 529 E C 1.077 177.525 176.600 -0.253 0.000 0.998 529 E CA 1.507 57.557 56.400 -0.584 0.000 0.806 529 E CB 0.010 29.601 29.700 -0.182 0.000 0.738 529 E HN 0.446 nan 8.360 nan 0.000 0.459 530 A N 0.911 123.806 122.820 0.125 0.000 2.238 530 A HA 0.411 4.731 4.320 -0.000 0.000 0.208 530 A C 1.104 178.719 177.584 0.052 0.000 1.177 530 A CA 0.392 52.517 52.037 0.146 0.000 0.804 530 A CB -0.223 18.943 19.000 0.278 0.000 0.823 530 A HN 0.392 nan 8.150 nan 0.000 0.482 531 A N 0.160 122.978 122.820 -0.003 0.000 2.328 531 A HA 0.607 4.926 4.320 -0.000 0.000 0.284 531 A C 0.312 177.844 177.584 -0.086 0.000 1.160 531 A CA -0.184 51.820 52.037 -0.054 0.000 0.818 531 A CB 0.303 19.263 19.000 -0.067 0.000 1.087 531 A HN 0.242 nan 8.150 nan 0.000 0.504 532 S N 2.521 118.182 115.700 -0.064 0.000 2.565 532 S HA 0.608 5.078 4.470 -0.000 0.000 0.290 532 S C -1.534 173.032 174.600 -0.056 0.000 1.150 532 S CA -0.806 57.358 58.200 -0.060 0.000 1.058 532 S CB 1.357 64.532 63.200 -0.042 0.000 1.032 532 S HN 0.764 nan 8.310 nan 0.000 0.510 533 P HA 0.234 nan 4.420 nan 0.000 0.264 533 P C -0.225 177.037 177.300 -0.063 0.000 1.259 533 P CA -0.005 63.065 63.100 -0.050 0.000 0.841 533 P CB 0.410 32.089 31.700 -0.036 0.000 1.232 534 S N 0.718 116.376 115.700 -0.070 0.000 2.499 534 S HA 0.180 4.650 4.470 -0.000 0.000 0.238 534 S C -0.057 174.477 174.600 -0.111 0.000 1.205 534 S CA -0.322 57.833 58.200 -0.074 0.000 1.203 534 S CB 0.308 63.481 63.200 -0.044 0.000 0.954 534 S HN -0.081 nan 8.310 nan 0.000 0.484 535 Q N 0.457 120.143 119.800 -0.190 0.000 2.436 535 Q HA -0.175 4.165 4.340 -0.000 0.000 0.264 535 Q C 0.022 175.948 176.000 -0.124 0.000 1.093 535 Q CA 1.176 56.820 55.803 -0.266 0.000 0.994 535 Q CB -2.142 26.248 28.738 -0.580 0.000 1.434 535 Q HN 0.501 nan 8.270 nan 0.000 0.520 536 T N -1.119 113.383 114.554 -0.086 0.000 2.912 536 T HA 0.776 5.126 4.350 -0.000 0.000 0.299 536 T C -0.966 173.689 174.700 -0.075 0.000 1.052 536 T CA -0.509 61.554 62.100 -0.061 0.000 0.996 536 T CB 1.908 70.752 68.868 -0.040 0.000 1.070 536 T HN -0.042 nan 8.240 nan 0.000 0.465 537 V N 4.148 124.007 119.914 -0.091 0.000 2.808 537 V HA 0.710 4.829 4.120 -0.000 0.000 0.308 537 V C -1.034 174.981 176.094 -0.132 0.000 1.099 537 V CA -0.896 61.336 62.300 -0.113 0.000 0.920 537 V CB 2.039 33.781 31.823 -0.136 0.000 1.014 537 V HN 0.968 nan 8.190 nan 0.000 0.425 538 Q N 3.521 123.243 119.800 -0.131 0.000 2.472 538 Q HA 0.759 5.099 4.340 -0.000 0.000 0.281 538 Q C -1.830 174.090 176.000 -0.133 0.000 0.997 538 Q CA -1.293 54.425 55.803 -0.143 0.000 0.828 538 Q CB 2.978 31.653 28.738 -0.105 0.000 1.443 538 Q HN 0.490 nan 8.270 nan 0.000 0.390 539 R N 0.325 120.739 120.500 -0.143 0.000 2.621 539 R HA 0.797 5.137 4.340 -0.000 0.000 0.284 539 R C -1.297 174.975 176.300 -0.047 0.000 0.998 539 R CA -0.417 55.619 56.100 -0.106 0.000 0.895 539 R CB 2.265 32.474 30.300 -0.151 0.000 1.195 539 R HN 0.852 nan 8.270 nan 0.000 0.450 540 A N 1.596 124.420 122.820 0.005 0.000 2.306 540 A HA 0.765 5.085 4.320 -0.000 0.000 0.330 540 A C -0.753 176.895 177.584 0.107 0.000 1.146 540 A CA -0.642 51.446 52.037 0.085 0.000 0.827 540 A CB 1.572 20.617 19.000 0.075 0.000 1.178 540 A HN 0.412 nan 8.150 nan 0.000 0.490 541 V N 0.765 120.801 119.914 0.205 0.000 3.049 541 V HA 0.762 4.882 4.120 -0.000 0.000 0.309 541 V C -0.627 175.618 176.094 0.252 0.000 1.148 541 V CA -0.253 62.155 62.300 0.180 0.000 0.990 541 V CB 2.587 34.512 31.823 0.170 0.000 1.039 541 V HN 1.055 nan 8.190 nan 0.000 0.430 542 S N 2.652 118.445 115.700 0.155 0.000 2.542 542 S HA 0.465 4.935 4.470 -0.000 0.000 0.293 542 S C 0.416 175.017 174.600 0.002 0.000 1.089 542 S CA 0.066 58.357 58.200 0.152 0.000 0.961 542 S CB 1.740 65.002 63.200 0.104 0.000 1.062 542 S HN 1.363 nan 8.310 nan 0.000 0.483 543 V N -0.653 119.188 119.914 -0.121 0.000 3.354 543 V HA 0.351 4.471 4.120 -0.000 0.000 0.258 543 V C 0.079 175.961 176.094 -0.354 0.000 1.159 543 V CA 0.593 62.673 62.300 -0.367 0.000 1.125 543 V CB -0.441 30.887 31.823 -0.825 0.000 0.774 543 V HN 0.599 nan 8.190 nan 0.000 0.464 544 N N 1.694 120.254 118.700 -0.232 0.000 2.238 544 N HA 0.480 5.220 4.740 -0.000 0.000 0.302 544 N C -3.052 172.434 175.510 -0.040 0.000 1.072 544 N CA -1.395 51.571 53.050 -0.141 0.000 0.792 544 N CB 1.905 40.322 38.487 -0.116 0.000 1.425 544 N HN 0.190 nan 8.380 nan 0.000 0.478 545 P HA 0.060 nan 4.420 nan 0.000 0.260 545 P C 0.411 177.723 177.300 0.019 0.000 1.207 545 P CA -0.011 63.092 63.100 0.004 0.000 0.780 545 P CB -0.021 31.683 31.700 0.006 0.000 0.789 546 G N 0.000 108.815 108.800 0.025 0.000 5.446 546 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 546 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 546 G CA 0.000 45.120 45.100 0.034 0.000 0.502 546 G HN 0.000 nan 8.290 nan 0.000 0.925