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 2rjq_1_A DATA FIRST_RESID 264 DATA SEQUENCE SRARQVELLL VADASMARLY GRGLQHYLLT LASIANRLYS HASIENHIRL DATA SEQUENCE AVVKVVVLGD KDKSLEVSKN AATTLKNFcK WQHQHNQLGD DHEEHYDAAI DATA SEQUENCE LFTREDLcGH HScDTLGMAD VGTIcSPERS cAVIEDDGLH AAFTVAHEIG DATA SEQUENCE HLLGLSHDDS KFcEETFGST EDKRLMSSIL TSIDASKPWS KcTSATITEF DATA SEQUENCE LDDGHGNcLL DLPRKQILGP EELPGQTYDA TQQcNLTFGP EYSVcPGMDV DATA SEQUENCE cARLWcAVVR QGQMVcLTKK LPAVEGTPcG KGRIcLQGKc VD 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 264 S HA 0.000 nan 4.470 nan 0.000 0.327 264 S C 0.000 174.586 174.600 -0.024 0.000 1.055 264 S CA 0.000 58.200 58.200 0.001 0.000 1.107 264 S CB 0.000 63.201 63.200 0.001 0.000 0.593 265 R N 1.298 121.785 120.500 -0.022 0.000 2.713 265 R HA 0.638 4.979 4.340 0.002 0.000 0.282 265 R C -0.410 175.862 176.300 -0.047 0.000 1.472 265 R CA -0.245 55.832 56.100 -0.039 0.000 1.060 265 R CB 1.076 31.368 30.300 -0.014 0.000 1.237 265 R HN 1.176 nan 8.270 nan 0.000 0.484 266 A N 3.941 126.675 122.820 -0.143 0.000 2.488 266 A HA 0.397 4.719 4.320 0.002 0.000 0.249 266 A C -0.312 177.263 177.584 -0.015 0.000 1.083 266 A CA 0.117 52.037 52.037 -0.195 0.000 0.768 266 A CB 0.321 19.061 19.000 -0.433 0.000 1.017 266 A HN 0.782 nan 8.150 nan 0.000 0.496 267 R N 1.406 121.965 120.500 0.097 0.000 2.628 267 R HA 0.491 4.832 4.340 0.002 0.000 0.288 267 R C -1.095 175.254 176.300 0.083 0.000 0.980 267 R CA -0.470 55.675 56.100 0.074 0.000 0.891 267 R CB 2.203 32.542 30.300 0.065 0.000 1.188 267 R HN 0.874 nan 8.270 nan 0.000 0.450 268 Q N 1.515 121.345 119.800 0.050 0.000 2.356 268 Q HA 0.398 4.739 4.340 0.002 0.000 0.270 268 Q C -1.016 174.993 176.000 0.016 0.000 1.058 268 Q CA -0.957 54.866 55.803 0.034 0.000 0.802 268 Q CB 3.261 32.026 28.738 0.044 0.000 1.303 268 Q HN 0.263 nan 8.270 nan 0.000 0.444 269 V N 3.000 122.902 119.914 -0.021 0.000 2.288 269 V HA 0.079 4.201 4.120 0.002 0.000 0.266 269 V C 0.134 176.234 176.094 0.010 0.000 1.048 269 V CA -0.546 61.742 62.300 -0.020 0.000 0.842 269 V CB 0.299 32.066 31.823 -0.094 0.000 1.064 269 V HN 0.693 nan 8.190 nan 0.000 0.472 270 E N 5.971 126.201 120.200 0.050 0.000 2.257 270 E HA 0.488 4.839 4.350 0.002 0.000 0.278 270 E C -1.066 175.595 176.600 0.102 0.000 1.049 270 E CA -0.417 56.029 56.400 0.076 0.000 0.876 270 E CB 1.243 31.004 29.700 0.103 0.000 1.035 270 E HN 0.506 nan 8.360 nan 0.000 0.419 271 L N 3.586 124.856 121.223 0.078 0.000 2.346 271 L HA 0.387 4.728 4.340 0.002 0.000 0.274 271 L C -0.556 176.316 176.870 0.004 0.000 1.007 271 L CA -1.407 53.466 54.840 0.054 0.000 0.818 271 L CB 1.702 43.783 42.059 0.036 0.000 1.284 271 L HN 0.564 nan 8.230 nan 0.000 0.424 272 L N 4.227 125.358 121.223 -0.155 0.000 2.282 272 L HA 0.519 4.860 4.340 0.002 0.000 0.288 272 L C -1.018 175.825 176.870 -0.045 0.000 1.033 272 L CA 0.063 54.746 54.840 -0.262 0.000 0.807 272 L CB 0.970 42.488 42.059 -0.901 0.000 1.209 272 L HN 0.398 nan 8.230 nan 0.000 0.423 273 L N 6.380 127.623 121.223 0.034 0.000 2.287 273 L HA 0.578 4.919 4.340 0.002 0.000 0.287 273 L C -0.765 176.180 176.870 0.125 0.000 1.022 273 L CA -0.866 54.060 54.840 0.142 0.000 0.814 273 L CB 1.591 43.709 42.059 0.097 0.000 1.217 273 L HN 0.354 nan 8.230 nan 0.000 0.420 274 V N 2.426 122.437 119.914 0.161 0.000 2.417 274 V HA 0.722 4.844 4.120 0.002 0.000 0.291 274 V C 0.173 176.293 176.094 0.044 0.000 1.024 274 V CA -0.511 61.826 62.300 0.062 0.000 0.861 274 V CB 1.617 33.455 31.823 0.025 0.000 0.985 274 V HN 0.856 nan 8.190 nan 0.000 0.436 275 A N 3.585 126.409 122.820 0.006 0.000 2.331 275 A HA 0.778 5.099 4.320 0.002 0.000 0.320 275 A C -0.372 177.186 177.584 -0.043 0.000 1.138 275 A CA -0.679 51.364 52.037 0.011 0.000 0.790 275 A CB 0.958 19.961 19.000 0.004 0.000 1.206 275 A HN 0.887 nan 8.150 nan 0.000 0.470 276 D N 1.837 122.204 120.400 -0.055 0.000 2.433 276 D HA 0.432 5.074 4.640 0.002 0.000 0.255 276 D C 1.225 177.509 176.300 -0.027 0.000 1.226 276 D CA 0.076 54.032 54.000 -0.073 0.000 1.015 276 D CB 0.695 41.435 40.800 -0.100 0.000 1.091 276 D HN 0.402 nan 8.370 nan 0.000 0.527 277 A N 0.045 122.848 122.820 -0.028 0.000 1.978 277 A HA -0.177 4.145 4.320 0.002 0.000 0.220 277 A C 2.164 179.747 177.584 -0.003 0.000 1.170 277 A CA 2.576 54.607 52.037 -0.010 0.000 0.636 277 A CB -1.166 17.827 19.000 -0.011 0.000 0.810 277 A HN 0.669 nan 8.150 nan 0.000 0.448 278 S N -0.735 114.961 115.700 -0.007 0.000 2.382 278 S HA -0.169 4.303 4.470 0.002 0.000 0.228 278 S C 1.953 176.562 174.600 0.014 0.000 1.027 278 S CA 1.652 59.848 58.200 -0.006 0.000 0.991 278 S CB -0.463 62.730 63.200 -0.012 0.000 0.823 278 S HN 0.383 nan 8.310 nan 0.000 0.469 279 M N 2.008 121.640 119.600 0.054 0.000 2.132 279 M HA 0.107 4.588 4.480 0.002 0.000 0.263 279 M C 2.729 179.121 176.300 0.153 0.000 1.065 279 M CA 1.649 57.036 55.300 0.145 0.000 1.122 279 M CB -1.878 30.798 32.600 0.127 0.000 1.365 279 M HN 0.562 nan 8.290 nan 0.000 0.411 280 A N 0.043 122.908 122.820 0.076 0.000 1.933 280 A HA -0.150 4.172 4.320 0.002 0.000 0.218 280 A C 2.319 179.925 177.584 0.036 0.000 1.175 280 A CA 1.391 53.465 52.037 0.062 0.000 0.628 280 A CB -0.598 18.423 19.000 0.035 0.000 0.814 280 A HN 0.445 nan 8.150 nan 0.000 0.444 281 R N -1.374 119.130 120.500 0.007 0.000 2.115 281 R HA -0.074 4.268 4.340 0.002 0.000 0.230 281 R C 2.039 178.301 176.300 -0.064 0.000 1.111 281 R CA 1.375 57.461 56.100 -0.022 0.000 0.976 281 R CB -0.351 29.933 30.300 -0.028 0.000 0.870 281 R HN 0.513 nan 8.270 nan 0.000 0.445 282 L N -0.995 120.161 121.223 -0.111 0.000 2.102 282 L HA -0.048 4.293 4.340 0.002 0.000 0.202 282 L C 1.429 178.091 176.870 -0.346 0.000 1.076 282 L CA 1.687 56.352 54.840 -0.290 0.000 0.761 282 L CB -0.230 41.532 42.059 -0.494 0.000 0.921 282 L HN 0.026 nan 8.230 nan 0.000 0.444 283 Y N -0.214 120.022 120.300 -0.106 0.000 2.517 283 Y HA 0.385 4.936 4.550 0.002 0.000 0.281 283 Y C 1.814 177.687 175.900 -0.045 0.000 1.125 283 Y CA 0.467 58.500 58.100 -0.111 0.000 1.283 283 Y CB -0.347 38.015 38.460 -0.163 0.000 1.042 283 Y HN 0.352 nan 8.280 nan 0.000 0.547 284 G N 0.834 109.686 108.800 0.088 0.000 2.523 284 G HA2 -0.354 3.607 3.960 0.002 0.000 0.271 284 G HA3 -0.354 3.607 3.960 0.002 0.000 0.271 284 G C 0.473 175.420 174.900 0.078 0.000 1.146 284 G CA 0.253 45.390 45.100 0.062 0.000 0.961 284 G HN 0.292 nan 8.290 nan 0.000 0.549 285 R N 0.443 120.986 120.500 0.071 0.000 2.522 285 R HA 0.479 4.820 4.340 0.002 0.000 0.314 285 R C 1.009 177.350 176.300 0.069 0.000 1.178 285 R CA 1.110 57.249 56.100 0.065 0.000 1.294 285 R CB -0.250 30.078 30.300 0.047 0.000 1.345 285 R HN 2.397 nan 8.270 nan 0.000 0.710 286 G N 0.903 109.757 108.800 0.090 0.000 4.686 286 G HA2 -0.354 3.607 3.960 0.002 0.000 0.235 286 G HA3 -0.354 3.607 3.960 0.002 0.000 0.235 286 G C 0.360 175.358 174.900 0.163 0.000 1.589 286 G CA 0.201 45.377 45.100 0.126 0.000 1.172 286 G HN 0.233 nan 8.290 nan 0.000 0.660 287 L N 1.365 122.660 121.223 0.120 0.000 2.072 287 L HA 0.280 4.622 4.340 0.002 0.000 0.205 287 L C 2.766 179.653 176.870 0.029 0.000 1.079 287 L CA 3.124 57.994 54.840 0.050 0.000 0.752 287 L CB -0.812 41.271 42.059 0.040 0.000 0.906 287 L HN 0.642 nan 8.230 nan 0.000 0.436 288 Q N -0.837 118.991 119.800 0.046 0.000 2.062 288 Q HA -0.324 4.017 4.340 0.002 0.000 0.209 288 Q C 2.437 178.455 176.000 0.029 0.000 0.996 288 Q CA 2.347 58.163 55.803 0.020 0.000 0.859 288 Q CB -0.612 28.148 28.738 0.037 0.000 0.920 288 Q HN 0.674 nan 8.270 nan 0.000 0.415 289 H N -1.039 118.043 119.070 0.020 0.000 2.387 289 H HA -0.175 4.382 4.556 0.002 0.000 0.299 289 H C 1.846 177.209 175.328 0.058 0.000 1.090 289 H CA 1.844 57.916 56.048 0.040 0.000 1.332 289 H CB -0.306 29.497 29.762 0.069 0.000 1.386 289 H HN 0.515 nan 8.280 nan 0.000 0.516 290 Y N 1.141 121.507 120.300 0.109 0.000 2.145 290 Y HA -0.186 4.365 4.550 0.002 0.000 0.286 290 Y C 2.596 178.329 175.900 -0.279 0.000 1.145 290 Y CA 1.597 59.647 58.100 -0.084 0.000 1.148 290 Y CB -0.628 37.582 38.460 -0.417 0.000 0.981 290 Y HN 0.092 nan 8.280 nan 0.000 0.507 291 L N -0.447 120.526 121.223 -0.418 0.000 2.131 291 L HA -0.226 4.116 4.340 0.002 0.000 0.210 291 L C 2.389 178.993 176.870 -0.443 0.000 1.092 291 L CA 1.084 55.564 54.840 -0.599 0.000 0.759 291 L CB -0.566 41.206 42.059 -0.477 0.000 0.903 291 L HN 0.288 nan 8.230 nan 0.000 0.435 292 L N -1.037 120.007 121.223 -0.300 0.000 2.156 292 L HA -0.132 4.209 4.340 0.002 0.000 0.208 292 L C 2.577 179.300 176.870 -0.245 0.000 1.095 292 L CA 1.070 55.766 54.840 -0.240 0.000 0.770 292 L CB -0.744 41.182 42.059 -0.221 0.000 0.914 292 L HN 0.254 nan 8.230 nan 0.000 0.439 293 T N 0.376 114.770 114.554 -0.268 0.000 2.708 293 T HA -0.151 4.200 4.350 0.002 0.000 0.266 293 T C 1.982 176.523 174.700 -0.265 0.000 1.037 293 T CA 1.149 63.130 62.100 -0.197 0.000 1.146 293 T CB -0.275 68.569 68.868 -0.040 0.000 0.865 293 T HN 0.176 nan 8.240 nan 0.000 0.435 294 L N 0.957 121.925 121.223 -0.426 0.000 2.013 294 L HA -0.186 4.155 4.340 0.002 0.000 0.212 294 L C 3.146 179.889 176.870 -0.212 0.000 1.073 294 L CA 1.561 56.177 54.840 -0.373 0.000 0.753 294 L CB -0.912 40.853 42.059 -0.489 0.000 0.890 294 L HN 0.271 nan 8.230 nan 0.000 0.432 295 A N 0.365 123.074 122.820 -0.185 0.000 1.883 295 A HA -0.251 4.071 4.320 0.002 0.000 0.217 295 A C 2.545 180.084 177.584 -0.074 0.000 1.186 295 A CA 2.318 54.300 52.037 -0.091 0.000 0.624 295 A CB -0.797 18.150 19.000 -0.088 0.000 0.822 295 A HN 0.559 nan 8.150 nan 0.000 0.444 296 S N -0.129 115.512 115.700 -0.100 0.000 2.402 296 S HA -0.093 4.379 4.470 0.002 0.000 0.229 296 S C 1.865 176.427 174.600 -0.064 0.000 1.021 296 S CA 1.348 59.506 58.200 -0.070 0.000 0.974 296 S CB -0.723 62.430 63.200 -0.078 0.000 0.800 296 S HN 0.473 nan 8.310 nan 0.000 0.484 297 I N 2.296 122.800 120.570 -0.110 0.000 2.202 297 I HA -0.078 4.094 4.170 0.002 0.000 0.242 297 I C 3.107 179.147 176.117 -0.128 0.000 1.091 297 I CA 1.142 62.353 61.300 -0.148 0.000 1.368 297 I CB -0.670 37.179 38.000 -0.251 0.000 1.058 297 I HN 0.423 nan 8.210 nan 0.000 0.410 298 A N 0.818 123.583 122.820 -0.092 0.000 1.972 298 A HA -0.265 4.056 4.320 0.002 0.000 0.219 298 A C 2.046 179.759 177.584 0.214 0.000 1.169 298 A CA 2.319 54.381 52.037 0.042 0.000 0.635 298 A CB -0.919 18.135 19.000 0.090 0.000 0.810 298 A HN 0.510 nan 8.150 nan 0.000 0.446 299 N N -0.427 118.342 118.700 0.116 0.000 2.188 299 N HA -0.138 4.604 4.740 0.002 0.000 0.184 299 N C 1.795 177.385 175.510 0.133 0.000 1.018 299 N CA 1.508 54.633 53.050 0.124 0.000 0.858 299 N CB -0.249 38.258 38.487 0.034 0.000 0.989 299 N HN 0.483 nan 8.380 nan 0.000 0.426 300 R N -0.809 119.736 120.500 0.075 0.000 2.148 300 R HA 0.025 4.366 4.340 0.002 0.000 0.223 300 R C 1.412 177.783 176.300 0.118 0.000 1.088 300 R CA 0.602 56.743 56.100 0.069 0.000 0.985 300 R CB -0.095 30.217 30.300 0.020 0.000 0.880 300 R HN 0.205 nan 8.270 nan 0.000 0.451 301 L N -1.125 120.168 121.223 0.117 0.000 2.109 301 L HA -0.103 4.239 4.340 0.002 0.000 0.207 301 L C 1.553 178.642 176.870 0.364 0.000 1.086 301 L CA 1.606 56.530 54.840 0.141 0.000 0.760 301 L CB -0.494 41.548 42.059 -0.029 0.000 0.910 301 L HN 0.123 nan 8.230 nan 0.000 0.437 302 Y N -1.404 119.079 120.300 0.305 0.000 2.516 302 Y HA -0.069 4.482 4.550 0.002 0.000 0.291 302 Y C 2.577 178.509 175.900 0.053 0.000 1.131 302 Y CA 0.844 59.047 58.100 0.172 0.000 1.281 302 Y CB -0.213 38.275 38.460 0.047 0.000 1.013 302 Y HN 0.077 nan 8.280 nan 0.000 0.554 303 S N -1.571 114.245 115.700 0.194 0.000 2.453 303 S HA -0.123 4.348 4.470 0.002 0.000 0.231 303 S C 0.725 175.375 174.600 0.083 0.000 1.005 303 S CA 0.113 58.355 58.200 0.070 0.000 0.949 303 S CB -0.391 62.838 63.200 0.049 0.000 0.774 303 S HN 0.391 nan 8.310 nan 0.000 0.510 304 H N 0.960 120.089 119.070 0.099 0.000 2.815 304 H HA 0.188 4.745 4.556 0.002 0.000 0.350 304 H C 1.233 176.605 175.328 0.073 0.000 1.080 304 H CA 0.489 56.599 56.048 0.105 0.000 1.433 304 H CB 0.894 30.761 29.762 0.176 0.000 1.432 304 H HN 0.187 nan 8.280 nan 0.000 0.592 305 A N 3.647 126.372 122.820 -0.157 0.000 2.121 305 A HA -0.153 4.169 4.320 0.002 0.000 0.218 305 A C 2.521 180.168 177.584 0.105 0.000 1.154 305 A CA 1.352 53.365 52.037 -0.039 0.000 0.679 305 A CB -0.418 18.518 19.000 -0.107 0.000 0.795 305 A HN 0.735 nan 8.150 nan 0.000 0.458 306 S N -0.352 115.564 115.700 0.359 0.000 2.374 306 S HA -0.179 4.293 4.470 0.002 0.000 0.227 306 S C 1.802 176.494 174.600 0.153 0.000 1.037 306 S CA 1.574 59.970 58.200 0.327 0.000 1.024 306 S CB -0.415 63.056 63.200 0.452 0.000 0.861 306 S HN 0.593 nan 8.310 nan 0.000 0.456 307 I N 0.844 121.426 120.570 0.020 0.000 2.756 307 I HA -0.029 4.142 4.170 0.002 0.000 0.262 307 I C 1.120 177.157 176.117 -0.134 0.000 1.225 307 I CA 1.126 62.262 61.300 -0.273 0.000 1.472 307 I CB -0.127 37.445 38.000 -0.713 0.000 1.094 307 I HN 0.436 nan 8.210 nan 0.000 0.454 308 E N 1.474 121.647 120.200 -0.045 0.000 2.722 308 E HA -0.251 4.101 4.350 0.002 0.000 0.265 308 E C -0.711 175.881 176.600 -0.012 0.000 1.081 308 E CA 0.244 56.635 56.400 -0.014 0.000 0.781 308 E CB -0.895 28.803 29.700 -0.002 0.000 1.372 308 E HN 0.563 nan 8.360 nan 0.000 0.423 309 N N -0.388 118.298 118.700 -0.024 0.000 2.367 309 N HA 0.054 4.796 4.740 0.002 0.000 0.278 309 N C -1.632 173.899 175.510 0.034 0.000 1.117 309 N CA -0.579 52.477 53.050 0.011 0.000 0.867 309 N CB 1.326 39.807 38.487 -0.009 0.000 1.649 309 N HN 0.108 nan 8.380 nan 0.000 0.479 310 H N 3.142 122.209 119.070 -0.005 0.000 3.008 310 H HA 0.361 4.919 4.556 0.002 0.000 0.268 310 H C -0.699 174.630 175.328 0.002 0.000 1.323 310 H CA 0.259 56.309 56.048 0.003 0.000 1.401 310 H CB -0.324 29.441 29.762 0.004 0.000 1.556 310 H HN 0.448 nan 8.280 nan 0.000 0.502 311 I N 4.707 125.270 120.570 -0.013 0.000 2.509 311 I HA 0.443 4.614 4.170 0.002 0.000 0.293 311 I C 0.010 176.082 176.117 -0.074 0.000 1.020 311 I CA -0.744 60.554 61.300 -0.004 0.000 1.088 311 I CB 2.114 40.088 38.000 -0.043 0.000 1.267 311 I HN 0.300 nan 8.210 nan 0.000 0.430 312 R N 4.906 125.372 120.500 -0.057 0.000 2.808 312 R HA 0.711 5.052 4.340 0.002 0.000 0.272 312 R C -1.561 174.685 176.300 -0.090 0.000 0.995 312 R CA -0.976 55.087 56.100 -0.061 0.000 0.917 312 R CB 2.590 32.886 30.300 -0.008 0.000 1.217 312 R HN 0.482 nan 8.270 nan 0.000 0.471 313 L N 1.750 122.925 121.223 -0.080 0.000 2.287 313 L HA 0.629 4.971 4.340 0.002 0.000 0.287 313 L C -0.292 176.562 176.870 -0.027 0.000 1.022 313 L CA -0.752 54.042 54.840 -0.076 0.000 0.814 313 L CB 1.722 43.732 42.059 -0.082 0.000 1.217 313 L HN 0.621 nan 8.230 nan 0.000 0.420 314 A N 4.019 126.833 122.820 -0.010 0.000 2.291 314 A HA 0.634 4.955 4.320 0.002 0.000 0.311 314 A C -0.415 177.180 177.584 0.017 0.000 1.224 314 A CA -0.482 51.560 52.037 0.008 0.000 0.821 314 A CB 1.209 20.222 19.000 0.022 0.000 1.172 314 A HN 0.417 nan 8.150 nan 0.000 0.494 315 V N 4.304 124.222 119.914 0.008 0.000 2.455 315 V HA 0.168 4.289 4.120 0.002 0.000 0.273 315 V C 1.369 177.480 176.094 0.029 0.000 1.045 315 V CA 0.564 62.872 62.300 0.013 0.000 0.976 315 V CB 1.005 32.822 31.823 -0.011 0.000 0.993 315 V HN 0.966 nan 8.190 nan 0.000 0.475 316 V N 2.029 121.976 119.914 0.055 0.000 3.431 316 V HA 0.429 4.551 4.120 0.002 0.000 0.253 316 V C 0.536 176.679 176.094 0.082 0.000 1.184 316 V CA 0.484 62.831 62.300 0.077 0.000 1.104 316 V CB -0.113 31.783 31.823 0.122 0.000 0.799 316 V HN 0.715 nan 8.190 nan 0.000 0.462 317 K N 0.165 120.606 120.400 0.068 0.000 2.550 317 K HA 0.661 4.983 4.320 0.002 0.000 0.252 317 K C -2.087 174.534 176.600 0.035 0.000 0.943 317 K CA -0.490 55.838 56.287 0.068 0.000 0.806 317 K CB 2.957 35.527 32.500 0.116 0.000 1.289 317 K HN 0.027 nan 8.250 nan 0.000 0.435 318 V N 3.830 123.767 119.914 0.039 0.000 2.487 318 V HA 0.479 4.601 4.120 0.002 0.000 0.298 318 V C -0.793 175.332 176.094 0.052 0.000 1.028 318 V CA -0.845 61.473 62.300 0.030 0.000 0.860 318 V CB 1.745 33.571 31.823 0.005 0.000 0.991 318 V HN 0.512 nan 8.190 nan 0.000 0.427 319 V N 5.518 125.471 119.914 0.065 0.000 2.444 319 V HA 0.473 4.594 4.120 0.002 0.000 0.294 319 V C -0.347 175.774 176.094 0.046 0.000 1.022 319 V CA -0.591 61.760 62.300 0.084 0.000 0.850 319 V CB 2.082 34.005 31.823 0.167 0.000 0.992 319 V HN 0.608 nan 8.190 nan 0.000 0.426 320 V N 6.579 126.518 119.914 0.040 0.000 2.328 320 V HA 0.426 4.547 4.120 0.002 0.000 0.278 320 V C 0.037 176.144 176.094 0.022 0.000 1.021 320 V CA -0.504 61.808 62.300 0.021 0.000 0.838 320 V CB 1.375 33.212 31.823 0.024 0.000 0.999 320 V HN 0.644 nan 8.190 nan 0.000 0.447 321 L N 4.319 125.538 121.223 -0.008 0.000 2.397 321 L HA 0.548 4.890 4.340 0.002 0.000 0.271 321 L C 1.219 178.094 176.870 0.007 0.000 1.148 321 L CA 0.185 55.021 54.840 -0.006 0.000 0.825 321 L CB 0.480 42.500 42.059 -0.065 0.000 1.117 321 L HN 0.734 nan 8.230 nan 0.000 0.456 322 G N 0.686 109.500 108.800 0.023 0.000 2.543 322 G HA2 0.124 4.085 3.960 0.002 0.000 0.290 322 G HA3 0.124 4.085 3.960 0.002 0.000 0.290 322 G C 0.200 175.109 174.900 0.016 0.000 1.310 322 G CA -0.372 44.742 45.100 0.023 0.000 1.025 322 G HN 0.680 nan 8.290 nan 0.000 0.502 323 D N -0.490 119.919 120.400 0.016 0.000 2.149 323 D HA -0.048 4.593 4.640 0.002 0.000 0.201 323 D C 2.047 178.357 176.300 0.016 0.000 0.972 323 D CA 0.975 54.982 54.000 0.011 0.000 0.835 323 D CB 0.131 40.937 40.800 0.010 0.000 0.966 323 D HN 0.398 nan 8.370 nan 0.000 0.476 324 K N 0.625 121.039 120.400 0.023 0.000 2.505 324 K HA 0.004 4.325 4.320 0.002 0.000 0.192 324 K C 0.288 176.911 176.600 0.039 0.000 1.025 324 K CA -0.019 56.285 56.287 0.029 0.000 1.086 324 K CB 0.404 32.922 32.500 0.030 0.000 0.840 324 K HN 0.004 nan 8.250 nan 0.000 0.514 325 D N 1.982 122.406 120.400 0.040 0.000 2.352 325 D HA 0.012 4.653 4.640 0.002 0.000 0.245 325 D C -0.024 176.309 176.300 0.055 0.000 1.224 325 D CA 0.265 54.299 54.000 0.057 0.000 0.879 325 D CB 0.841 41.674 40.800 0.055 0.000 1.057 325 D HN -0.034 nan 8.370 nan 0.000 0.491 326 K N 1.629 122.073 120.400 0.074 0.000 2.397 326 K HA 0.020 4.341 4.320 0.002 0.000 0.202 326 K C 1.570 178.234 176.600 0.108 0.000 1.022 326 K CA -0.050 56.280 56.287 0.071 0.000 1.141 326 K CB 0.330 32.867 32.500 0.062 0.000 0.857 326 K HN 0.293 nan 8.250 nan 0.000 0.514 327 S N -0.048 115.747 115.700 0.160 0.000 2.436 327 S HA -0.042 4.429 4.470 0.002 0.000 0.228 327 S C 0.502 175.278 174.600 0.293 0.000 1.014 327 S CA -0.027 58.343 58.200 0.284 0.000 0.950 327 S CB -0.009 63.474 63.200 0.472 0.000 0.784 327 S HN 0.209 nan 8.310 nan 0.000 0.504 328 L N 1.583 122.858 121.223 0.087 0.000 2.381 328 L HA 0.535 4.876 4.340 0.002 0.000 0.274 328 L C -1.018 175.842 176.870 -0.015 0.000 0.988 328 L CA -0.491 54.331 54.840 -0.030 0.000 0.824 328 L CB 1.991 43.805 42.059 -0.409 0.000 1.263 328 L HN 0.056 nan 8.230 nan 0.000 0.410 329 E N 4.073 124.290 120.200 0.029 0.000 2.044 329 E HA 0.294 4.645 4.350 0.002 0.000 0.282 329 E C -1.080 175.518 176.600 -0.003 0.000 1.031 329 E CA -0.438 55.973 56.400 0.018 0.000 0.824 329 E CB 1.332 31.056 29.700 0.041 0.000 1.076 329 E HN 0.423 nan 8.360 nan 0.000 0.395 330 V N 3.417 123.314 119.914 -0.029 0.000 2.385 330 V HA 0.107 4.228 4.120 0.002 0.000 0.269 330 V C 0.370 176.449 176.094 -0.024 0.000 1.043 330 V CA -0.169 62.105 62.300 -0.043 0.000 0.906 330 V CB 1.180 32.961 31.823 -0.070 0.000 0.995 330 V HN 0.486 nan 8.190 nan 0.000 0.467 331 S N 3.583 119.274 115.700 -0.016 0.000 2.638 331 S HA 0.427 4.898 4.470 0.002 0.000 0.298 331 S C 1.004 175.593 174.600 -0.017 0.000 1.111 331 S CA -0.713 57.481 58.200 -0.010 0.000 1.027 331 S CB 1.577 64.778 63.200 0.002 0.000 1.064 331 S HN 0.741 nan 8.310 nan 0.000 0.525 332 K N 1.247 121.638 120.400 -0.016 0.000 2.148 332 K HA 0.017 4.339 4.320 0.002 0.000 0.204 332 K C 0.578 177.168 176.600 -0.016 0.000 1.050 332 K CA 0.417 56.693 56.287 -0.019 0.000 0.942 332 K CB -0.124 32.364 32.500 -0.020 0.000 0.724 332 K HN 0.477 nan 8.250 nan 0.000 0.446 333 N N 1.017 119.711 118.700 -0.010 0.000 2.427 333 N HA -0.015 4.726 4.740 0.002 0.000 0.269 333 N C 0.425 175.937 175.510 0.003 0.000 1.235 333 N CA 0.116 53.166 53.050 -0.001 0.000 0.934 333 N CB 1.329 39.821 38.487 0.008 0.000 1.121 333 N HN 0.111 nan 8.380 nan 0.000 0.480 334 A N 4.524 127.346 122.820 0.003 0.000 1.933 334 A HA -0.081 4.241 4.320 0.002 0.000 0.218 334 A C 2.102 179.695 177.584 0.014 0.000 1.175 334 A CA 1.758 53.797 52.037 0.002 0.000 0.628 334 A CB -0.686 18.316 19.000 0.003 0.000 0.814 334 A HN 0.763 nan 8.150 nan 0.000 0.444 335 A N -0.960 121.872 122.820 0.021 0.000 1.902 335 A HA -0.070 4.252 4.320 0.002 0.000 0.217 335 A C 2.298 179.901 177.584 0.031 0.000 1.181 335 A CA 2.246 54.297 52.037 0.024 0.000 0.623 335 A CB -1.189 17.823 19.000 0.020 0.000 0.818 335 A HN 0.425 nan 8.150 nan 0.000 0.443 336 T N -0.224 114.348 114.554 0.030 0.000 2.777 336 T HA -0.105 4.246 4.350 0.002 0.000 0.266 336 T C 2.003 176.730 174.700 0.046 0.000 1.040 336 T CA 1.884 64.006 62.100 0.036 0.000 1.141 336 T CB -0.536 68.349 68.868 0.029 0.000 0.868 336 T HN 0.546 nan 8.240 nan 0.000 0.444 337 T N 2.400 116.974 114.554 0.034 0.000 2.746 337 T HA -0.034 4.317 4.350 0.002 0.000 0.267 337 T C 1.878 176.628 174.700 0.083 0.000 1.039 337 T CA 0.775 62.896 62.100 0.035 0.000 1.142 337 T CB -0.437 68.424 68.868 -0.010 0.000 0.866 337 T HN 0.097 nan 8.240 nan 0.000 0.444 338 L N 1.288 122.556 121.223 0.076 0.000 2.017 338 L HA 0.054 4.395 4.340 0.002 0.000 0.208 338 L C 2.341 179.295 176.870 0.140 0.000 1.073 338 L CA 1.845 56.757 54.840 0.119 0.000 0.745 338 L CB -0.503 41.600 42.059 0.073 0.000 0.894 338 L HN 0.068 nan 8.230 nan 0.000 0.432 339 K N -0.926 119.531 120.400 0.096 0.000 2.097 339 K HA -0.166 4.155 4.320 0.002 0.000 0.205 339 K C 1.850 178.520 176.600 0.116 0.000 1.050 339 K CA 1.373 57.711 56.287 0.086 0.000 0.938 339 K CB -0.014 32.520 32.500 0.058 0.000 0.718 339 K HN 0.383 nan 8.250 nan 0.000 0.442 340 N N 0.333 119.114 118.700 0.135 0.000 2.142 340 N HA -0.162 4.579 4.740 0.002 0.000 0.186 340 N C 1.490 177.154 175.510 0.257 0.000 1.023 340 N CA 0.990 54.141 53.050 0.168 0.000 0.852 340 N CB -0.401 38.168 38.487 0.136 0.000 0.998 340 N HN 0.157 nan 8.380 nan 0.000 0.424 341 F N 1.326 121.332 119.950 0.095 0.000 2.259 341 F HA -0.052 4.477 4.527 0.002 0.000 0.298 341 F C 2.117 178.045 175.800 0.214 0.000 1.088 341 F CA 0.477 58.553 58.000 0.127 0.000 1.358 341 F CB -0.424 38.589 39.000 0.022 0.000 1.040 341 F HN -0.007 nan 8.300 nan 0.000 0.505 342 c N 0.372 119.013 118.600 0.067 0.000 2.429 342 c HA -0.146 4.426 4.570 0.002 0.000 0.277 342 c C 2.726 176.834 174.090 0.030 0.000 1.262 342 c CA 1.371 57.689 56.329 -0.018 0.000 1.733 342 c CB -0.977 41.554 42.510 0.034 0.000 2.010 342 c HN 0.422 nan 8.230 nan 0.000 0.483 343 K N -0.144 120.316 120.400 0.100 0.000 2.026 343 K HA -0.182 4.139 4.320 0.002 0.000 0.208 343 K C 1.774 178.471 176.600 0.161 0.000 1.048 343 K CA 1.581 57.949 56.287 0.134 0.000 0.929 343 K CB -0.548 32.030 32.500 0.131 0.000 0.713 343 K HN 0.647 nan 8.250 nan 0.000 0.439 344 W N 1.762 123.073 121.300 0.018 0.000 2.333 344 W HA -0.233 4.428 4.660 0.002 0.000 0.316 344 W C 2.328 178.898 176.519 0.085 0.000 1.215 344 W CA 2.189 59.582 57.345 0.080 0.000 1.278 344 W CB -0.390 29.138 29.460 0.112 0.000 1.154 344 W HN 0.256 nan 8.180 nan 0.000 0.486 345 Q N -0.335 119.555 119.800 0.151 0.000 2.077 345 Q HA -0.353 3.988 4.340 0.002 0.000 0.206 345 Q C 2.119 178.205 176.000 0.144 0.000 0.989 345 Q CA 2.388 58.208 55.803 0.028 0.000 0.853 345 Q CB -1.145 27.372 28.738 -0.369 0.000 0.907 345 Q HN 0.501 nan 8.270 nan 0.000 0.418 346 H N 0.481 119.536 119.070 -0.024 0.000 2.421 346 H HA -0.038 4.519 4.556 0.002 0.000 0.298 346 H C 2.013 177.274 175.328 -0.112 0.000 1.087 346 H CA 2.177 58.196 56.048 -0.050 0.000 1.330 346 H CB 0.009 29.744 29.762 -0.046 0.000 1.388 346 H HN 0.379 nan 8.280 nan 0.000 0.526 347 Q N -0.964 118.698 119.800 -0.229 0.000 2.124 347 Q HA -0.137 4.205 4.340 0.002 0.000 0.202 347 Q C 1.163 176.832 176.000 -0.552 0.000 0.977 347 Q CA 1.558 57.087 55.803 -0.456 0.000 0.850 347 Q CB 0.050 28.464 28.738 -0.539 0.000 0.901 347 Q HN 0.704 nan 8.270 nan 0.000 0.429 348 H N -1.031 117.838 119.070 -0.335 0.000 2.524 348 H HA 0.118 4.675 4.556 0.002 0.000 0.280 348 H C 0.173 175.424 175.328 -0.128 0.000 1.018 348 H CA 0.083 55.976 56.048 -0.258 0.000 1.165 348 H CB 0.318 29.854 29.762 -0.376 0.000 1.411 348 H HN 0.037 nan 8.280 nan 0.000 0.569 349 N N 0.507 119.118 118.700 -0.149 0.000 2.433 349 N HA -0.000 4.741 4.740 0.002 0.000 0.270 349 N C -0.250 175.131 175.510 -0.214 0.000 1.354 349 N CA -0.000 52.869 53.050 -0.301 0.000 0.889 349 N CB 0.395 38.551 38.487 -0.551 0.000 1.285 349 N HN 0.122 nan 8.380 nan 0.000 0.503 350 Q N 0.814 120.479 119.800 -0.224 0.000 2.894 350 Q HA 0.281 4.622 4.340 0.002 0.000 0.358 350 Q C -0.453 175.444 176.000 -0.171 0.000 1.155 350 Q CA 0.104 55.784 55.803 -0.205 0.000 0.960 350 Q CB 0.172 28.764 28.738 -0.243 0.000 1.428 350 Q HN 0.421 nan 8.270 nan 0.000 0.437 351 L N -1.327 119.813 121.223 -0.139 0.000 2.303 351 L HA 0.657 4.998 4.340 0.002 0.000 0.266 351 L C 0.920 177.693 176.870 -0.162 0.000 1.011 351 L CA -1.377 53.350 54.840 -0.188 0.000 0.818 351 L CB 1.166 43.062 42.059 -0.271 0.000 1.326 351 L HN 0.161 nan 8.230 nan 0.000 0.435 352 G N -0.557 108.143 108.800 -0.165 0.000 2.559 352 G HA2 0.004 3.965 3.960 0.002 0.000 0.235 352 G HA3 0.004 3.965 3.960 0.002 0.000 0.235 352 G C 0.358 175.054 174.900 -0.341 0.000 1.266 352 G CA -0.291 44.703 45.100 -0.177 0.000 0.847 352 G HN 0.812 nan 8.290 nan 0.000 0.583 353 D N 0.332 120.473 120.400 -0.432 0.000 2.265 353 D HA -0.113 4.528 4.640 0.002 0.000 0.208 353 D C 0.724 176.850 176.300 -0.289 0.000 0.977 353 D CA 1.185 54.811 54.000 -0.623 0.000 0.871 353 D CB 0.212 40.821 40.800 -0.318 0.000 0.925 353 D HN 0.594 nan 8.370 nan 0.000 0.485 354 D N -0.003 120.317 120.400 -0.134 0.000 2.973 354 D HA 0.011 4.652 4.640 0.002 0.000 0.263 354 D C -0.059 176.267 176.300 0.043 0.000 1.266 354 D CA -0.303 53.678 54.000 -0.032 0.000 0.975 354 D CB -0.344 40.438 40.800 -0.030 0.000 1.032 354 D HN 0.165 nan 8.370 nan 0.000 0.510 355 H N 0.502 119.555 119.070 -0.029 0.000 2.806 355 H HA 0.152 4.710 4.556 0.002 0.000 0.367 355 H C 0.586 175.952 175.328 0.063 0.000 1.136 355 H CA -0.356 55.700 56.048 0.013 0.000 1.178 355 H CB 1.952 31.717 29.762 0.006 0.000 1.718 355 H HN 0.011 nan 8.280 nan 0.000 0.540 356 E N 2.362 122.319 120.200 -0.405 0.000 2.136 356 E HA -0.248 4.103 4.350 0.002 0.000 0.208 356 E C -0.001 176.641 176.600 0.069 0.000 1.035 356 E CA 1.793 58.089 56.400 -0.174 0.000 0.838 356 E CB 0.205 29.743 29.700 -0.269 0.000 0.748 356 E HN 0.608 nan 8.360 nan 0.000 0.459 357 E N -0.373 119.987 120.200 0.266 0.000 2.815 357 E HA 0.097 4.448 4.350 0.002 0.000 0.211 357 E C -0.699 176.107 176.600 0.343 0.000 1.004 357 E CA -0.186 56.400 56.400 0.311 0.000 1.173 357 E CB 0.448 30.323 29.700 0.292 0.000 1.163 357 E HN 0.202 nan 8.360 nan 0.000 0.449 358 H N 0.591 119.776 119.070 0.192 0.000 2.467 358 H HA 0.298 4.856 4.556 0.002 0.000 0.331 358 H C -1.062 174.306 175.328 0.067 0.000 1.120 358 H CA -0.637 55.412 56.048 0.002 0.000 1.270 358 H CB 0.439 30.195 29.762 -0.011 0.000 1.466 358 H HN 0.064 nan 8.280 nan 0.000 0.504 359 Y N 1.440 121.387 120.300 -0.588 0.000 2.512 359 Y HA 0.338 4.889 4.550 0.002 0.000 0.348 359 Y C 0.065 175.746 175.900 -0.365 0.000 0.990 359 Y CA -1.184 56.731 58.100 -0.307 0.000 1.033 359 Y CB 1.033 39.425 38.460 -0.113 0.000 1.259 359 Y HN 0.482 nan 8.280 nan 0.000 0.461 360 D N 1.708 122.131 120.400 0.038 0.000 2.162 360 D HA 0.207 4.848 4.640 0.002 0.000 0.203 360 D C 0.286 176.659 176.300 0.122 0.000 0.967 360 D CA 1.500 55.536 54.000 0.060 0.000 0.840 360 D CB 0.250 41.099 40.800 0.082 0.000 0.972 360 D HN 0.676 nan 8.370 nan 0.000 0.482 361 A N -0.422 122.509 122.820 0.185 0.000 2.572 361 A HA 0.748 5.069 4.320 0.002 0.000 0.295 361 A C -1.480 176.188 177.584 0.140 0.000 1.072 361 A CA -0.342 51.793 52.037 0.165 0.000 0.691 361 A CB 1.949 21.006 19.000 0.094 0.000 1.291 361 A HN 0.069 nan 8.150 nan 0.000 0.404 362 A N 0.775 123.665 122.820 0.116 0.000 2.386 362 A HA 0.839 5.160 4.320 0.002 0.000 0.311 362 A C -1.007 176.751 177.584 0.290 0.000 1.068 362 A CA -0.414 51.668 52.037 0.076 0.000 0.743 362 A CB 0.805 19.769 19.000 -0.060 0.000 1.258 362 A HN 0.831 nan 8.150 nan 0.000 0.429 363 I N 2.013 122.723 120.570 0.234 0.000 2.466 363 I HA 0.328 4.500 4.170 0.002 0.000 0.289 363 I C -1.046 174.905 176.117 -0.277 0.000 1.026 363 I CA -0.657 60.634 61.300 -0.014 0.000 1.078 363 I CB 1.914 39.831 38.000 -0.137 0.000 1.249 363 I HN 0.571 nan 8.210 nan 0.000 0.429 364 L N 7.179 127.920 121.223 -0.803 0.000 2.264 364 L HA 0.563 4.904 4.340 0.002 0.000 0.289 364 L C -1.382 175.071 176.870 -0.694 0.000 1.044 364 L CA 0.286 54.529 54.840 -0.995 0.000 0.807 364 L CB 0.495 41.486 42.059 -1.779 0.000 1.192 364 L HN 0.269 nan 8.230 nan 0.000 0.425 365 F N 3.558 123.334 119.950 -0.289 0.000 2.427 365 F HA 0.612 5.140 4.527 0.002 0.000 0.346 365 F C 0.633 176.346 175.800 -0.144 0.000 1.120 365 F CA -0.333 57.570 58.000 -0.161 0.000 1.033 365 F CB 1.986 40.933 39.000 -0.089 0.000 1.126 365 F HN 0.480 nan 8.300 nan 0.000 0.462 366 T N 1.820 116.394 114.554 0.032 0.000 2.906 366 T HA 0.394 4.745 4.350 0.002 0.000 0.295 366 T C 0.309 175.033 174.700 0.039 0.000 1.075 366 T CA -0.569 61.534 62.100 0.004 0.000 1.005 366 T CB 1.639 70.466 68.868 -0.070 0.000 1.136 366 T HN 0.644 nan 8.240 nan 0.000 0.498 367 R N 1.187 121.704 120.500 0.027 0.000 2.362 367 R HA 0.322 4.663 4.340 0.002 0.000 0.227 367 R C 0.165 176.459 176.300 -0.010 0.000 0.905 367 R CA -0.077 56.034 56.100 0.018 0.000 1.067 367 R CB 0.039 30.345 30.300 0.010 0.000 1.078 367 R HN 0.579 nan 8.270 nan 0.000 0.516 368 E N 0.645 120.834 120.200 -0.019 0.000 2.392 368 E HA -0.028 4.324 4.350 0.002 0.000 0.264 368 E C -0.897 175.686 176.600 -0.027 0.000 1.024 368 E CA -0.071 56.314 56.400 -0.026 0.000 0.903 368 E CB 0.671 30.351 29.700 -0.033 0.000 0.963 368 E HN -0.012 nan 8.360 nan 0.000 0.432 369 D N 4.091 124.476 120.400 -0.026 0.000 2.383 369 D HA 0.088 4.729 4.640 0.002 0.000 0.245 369 D C -0.607 175.677 176.300 -0.027 0.000 1.263 369 D CA -0.048 53.937 54.000 -0.026 0.000 0.936 369 D CB -0.150 40.636 40.800 -0.024 0.000 1.053 369 D HN 0.375 nan 8.370 nan 0.000 0.507 370 L N 2.999 124.205 121.223 -0.029 0.000 2.397 370 L HA 0.332 4.674 4.340 0.002 0.000 0.271 370 L C 0.029 176.887 176.870 -0.019 0.000 1.148 370 L CA -0.599 54.225 54.840 -0.027 0.000 0.825 370 L CB 0.954 42.993 42.059 -0.033 0.000 1.117 370 L HN 0.371 nan 8.230 nan 0.000 0.456 371 c N 1.521 120.113 118.600 -0.014 0.000 2.802 371 c HA 0.735 5.306 4.570 0.002 0.000 0.307 371 c C 0.841 174.932 174.090 0.001 0.000 1.222 371 c CA -0.832 55.491 56.329 -0.010 0.000 1.580 371 c CB 1.244 43.741 42.510 -0.022 0.000 2.119 371 c HN 0.961 nan 8.230 nan 0.000 0.479 372 G N -0.566 108.244 108.800 0.017 0.000 2.510 372 G HA2 0.295 4.256 3.960 0.002 0.000 0.280 372 G HA3 0.295 4.256 3.960 0.002 0.000 0.280 372 G C 0.400 175.294 174.900 -0.010 0.000 1.386 372 G CA 0.046 45.169 45.100 0.038 0.000 1.047 372 G HN 0.930 nan 8.290 nan 0.000 0.527 373 H N -1.806 117.153 119.070 -0.184 0.000 2.546 373 H HA 0.069 4.626 4.556 0.002 0.000 0.277 373 H C 1.900 176.951 175.328 -0.462 0.000 1.004 373 H CA 1.733 57.565 56.048 -0.361 0.000 1.231 373 H CB 0.221 29.695 29.762 -0.481 0.000 1.382 373 H HN 0.615 nan 8.280 nan 0.000 0.580 374 H N -2.320 116.767 119.070 0.029 0.000 2.501 374 H HA 0.293 4.850 4.556 0.002 0.000 0.281 374 H C 0.585 175.897 175.328 -0.027 0.000 0.988 374 H CA 0.461 56.507 56.048 -0.004 0.000 1.232 374 H CB 0.687 30.469 29.762 0.032 0.000 1.455 374 H HN 0.238 nan 8.280 nan 0.000 0.501 375 S N -1.331 114.429 115.700 0.101 0.000 2.688 375 S HA 0.248 4.720 4.470 0.002 0.000 0.275 375 S C -0.140 174.470 174.600 0.017 0.000 1.175 375 S CA -0.644 57.581 58.200 0.041 0.000 0.818 375 S CB 1.218 64.444 63.200 0.043 0.000 1.157 375 S HN 0.236 nan 8.310 nan 0.000 0.482 376 c N 1.254 119.854 118.600 0.001 0.000 2.754 376 c HA 0.352 4.923 4.570 0.002 0.000 0.276 376 c C 1.980 176.062 174.090 -0.012 0.000 1.264 376 c CA -0.075 56.248 56.329 -0.009 0.000 1.700 376 c CB -1.676 40.825 42.510 -0.015 0.000 1.885 376 c HN 0.958 nan 8.230 nan 0.000 0.607 377 D N 1.975 122.370 120.400 -0.008 0.000 2.190 377 D HA -0.110 4.531 4.640 0.002 0.000 0.200 377 D C 1.217 177.499 176.300 -0.029 0.000 0.992 377 D CA 1.352 55.339 54.000 -0.021 0.000 0.854 377 D CB 0.086 40.876 40.800 -0.016 0.000 0.936 377 D HN 0.560 nan 8.370 nan 0.000 0.462 378 T N -1.697 112.848 114.554 -0.015 0.000 2.903 378 T HA 0.184 4.535 4.350 0.002 0.000 0.314 378 T C 1.394 176.076 174.700 -0.031 0.000 1.078 378 T CA -0.289 61.801 62.100 -0.017 0.000 1.114 378 T CB 1.397 70.269 68.868 0.007 0.000 0.987 378 T HN 0.075 nan 8.240 nan 0.000 0.548 379 L N 0.975 122.176 121.223 -0.036 0.000 2.993 379 L HA 0.489 4.830 4.340 0.002 0.000 0.264 379 L C 1.100 177.951 176.870 -0.031 0.000 1.154 379 L CA -0.055 54.761 54.840 -0.041 0.000 0.972 379 L CB 0.567 42.592 42.059 -0.057 0.000 1.373 379 L HN 1.048 nan 8.230 nan 0.000 0.564 380 G N 0.013 108.805 108.800 -0.013 0.000 2.523 380 G HA2 0.564 4.526 3.960 0.002 0.000 0.291 380 G HA3 0.564 4.526 3.960 0.002 0.000 0.291 380 G C -1.930 172.997 174.900 0.046 0.000 1.450 380 G CA -0.371 44.730 45.100 0.002 0.000 0.790 380 G HN -0.180 nan 8.290 nan 0.000 0.496 381 M N 0.076 119.702 119.600 0.043 0.000 2.471 381 M HA 0.697 5.179 4.480 0.002 0.000 0.284 381 M C -1.501 174.826 176.300 0.046 0.000 1.203 381 M CA -0.520 54.809 55.300 0.047 0.000 0.915 381 M CB 2.241 34.853 32.600 0.021 0.000 1.734 381 M HN 1.713 nan 8.290 nan 0.000 0.485 382 A N 2.313 125.142 122.820 0.014 0.000 2.605 382 A HA 0.628 4.950 4.320 0.002 0.000 0.294 382 A C -1.814 175.726 177.584 -0.074 0.000 1.062 382 A CA -0.820 51.225 52.037 0.014 0.000 0.682 382 A CB 1.414 20.467 19.000 0.088 0.000 1.278 382 A HN 0.729 nan 8.150 nan 0.000 0.410 383 D N 0.042 120.419 120.400 -0.038 0.000 2.371 383 D HA 0.410 5.051 4.640 0.002 0.000 0.242 383 D C -0.186 176.073 176.300 -0.069 0.000 1.218 383 D CA 0.263 54.224 54.000 -0.065 0.000 0.945 383 D CB 1.352 42.134 40.800 -0.030 0.000 1.137 383 D HN 0.218 nan 8.370 nan 0.000 0.464 384 V N 0.378 120.242 119.914 -0.083 0.000 2.370 384 V HA 0.464 4.585 4.120 0.002 0.000 0.279 384 V C 1.055 177.119 176.094 -0.049 0.000 1.029 384 V CA 0.016 62.273 62.300 -0.070 0.000 0.870 384 V CB 0.882 32.645 31.823 -0.099 0.000 0.984 384 V HN 0.857 nan 8.190 nan 0.000 0.451 385 G N 4.045 112.799 108.800 -0.077 0.000 2.176 385 G HA2 -0.256 3.705 3.960 0.002 0.000 0.252 385 G HA3 -0.256 3.705 3.960 0.002 0.000 0.252 385 G C 0.552 175.554 174.900 0.170 0.000 1.024 385 G CA 0.553 45.664 45.100 0.018 0.000 0.755 385 G HN 1.120 nan 8.290 nan 0.000 0.507 386 T N -2.464 112.138 114.554 0.081 0.000 3.176 386 T HA 0.452 4.803 4.350 0.002 0.000 0.263 386 T C 2.008 176.765 174.700 0.095 0.000 1.021 386 T CA 0.514 62.660 62.100 0.077 0.000 0.905 386 T CB 0.314 69.198 68.868 0.027 0.000 1.057 386 T HN 0.431 nan 8.240 nan 0.000 0.558 387 I N 0.308 120.962 120.570 0.140 0.000 2.394 387 I HA -0.022 4.149 4.170 0.002 0.000 0.251 387 I C 1.204 177.397 176.117 0.127 0.000 1.136 387 I CA 0.924 62.300 61.300 0.126 0.000 1.425 387 I CB 0.105 38.180 38.000 0.125 0.000 1.079 387 I HN 0.345 nan 8.210 nan 0.000 0.425 388 c N 1.122 119.811 118.600 0.149 0.000 2.589 388 c HA 0.282 4.854 4.570 0.002 0.000 0.307 388 c C 0.801 174.932 174.090 0.068 0.000 1.328 388 c CA -0.242 56.149 56.329 0.103 0.000 1.742 388 c CB -1.912 40.655 42.510 0.095 0.000 2.037 388 c HN 0.546 nan 8.230 nan 0.000 0.592 389 S N -0.237 115.495 115.700 0.053 0.000 2.669 389 S HA 0.380 4.851 4.470 0.002 0.000 0.315 389 S C -2.180 172.407 174.600 -0.022 0.000 1.106 389 S CA -0.925 57.281 58.200 0.009 0.000 1.107 389 S CB 1.610 64.809 63.200 -0.002 0.000 0.990 389 S HN 0.031 nan 8.310 nan 0.000 0.471 390 P HA -0.102 nan 4.420 nan 0.000 0.217 390 P C 1.210 178.379 177.300 -0.218 0.000 1.150 390 P CA 1.067 64.141 63.100 -0.044 0.000 0.832 390 P CB 0.128 31.857 31.700 0.047 0.000 0.787 391 E N -0.154 119.780 120.200 -0.444 0.000 2.153 391 E HA -0.161 4.191 4.350 0.002 0.000 0.194 391 E C 1.194 177.667 176.600 -0.212 0.000 0.988 391 E CA 0.884 56.949 56.400 -0.558 0.000 0.811 391 E CB -0.171 29.273 29.700 -0.426 0.000 0.746 391 E HN 0.439 nan 8.360 nan 0.000 0.466 392 R N 0.157 120.589 120.500 -0.114 0.000 2.698 392 R HA 0.263 4.604 4.340 0.002 0.000 0.422 392 R C 0.086 176.387 176.300 0.002 0.000 1.073 392 R CA -0.077 55.999 56.100 -0.040 0.000 1.054 392 R CB 0.329 30.610 30.300 -0.032 0.000 1.373 392 R HN -0.188 nan 8.270 nan 0.000 0.593 393 S N 1.441 117.151 115.700 0.016 0.000 3.812 393 S HA 0.293 4.765 4.470 0.002 0.000 0.195 393 S C -0.153 174.496 174.600 0.082 0.000 1.460 393 S CA -0.428 57.806 58.200 0.055 0.000 1.052 393 S CB -0.766 62.475 63.200 0.068 0.000 1.385 393 S HN 0.532 nan 8.310 nan 0.000 0.490 394 c N 1.157 119.810 118.600 0.089 0.000 2.994 394 c HA 1.014 5.585 4.570 0.002 0.000 0.304 394 c C 0.022 174.211 174.090 0.165 0.000 1.273 394 c CA -1.138 55.286 56.329 0.158 0.000 1.537 394 c CB 0.671 43.272 42.510 0.153 0.000 2.001 394 c HN 0.677 nan 8.230 nan 0.000 0.471 395 A N 0.486 123.428 122.820 0.203 0.000 2.556 395 A HA 0.971 5.292 4.320 0.002 0.000 0.294 395 A C -0.789 176.780 177.584 -0.024 0.000 1.091 395 A CA -0.412 51.674 52.037 0.082 0.000 0.704 395 A CB 1.418 20.435 19.000 0.028 0.000 1.300 395 A HN 2.240 nan 8.150 nan 0.000 0.406 396 V N -0.947 118.906 119.914 -0.102 0.000 2.656 396 V HA 0.883 5.004 4.120 0.002 0.000 0.307 396 V C -0.784 175.168 176.094 -0.236 0.000 1.051 396 V CA -0.622 61.528 62.300 -0.251 0.000 0.893 396 V CB 1.243 32.962 31.823 -0.174 0.000 0.999 396 V HN 0.726 nan 8.190 nan 0.000 0.426 397 I N 2.551 122.916 120.570 -0.341 0.000 2.534 397 I HA 0.433 4.605 4.170 0.002 0.000 0.288 397 I C -0.233 175.801 176.117 -0.138 0.000 1.077 397 I CA -0.390 60.757 61.300 -0.255 0.000 1.051 397 I CB 2.251 40.002 38.000 -0.414 0.000 1.234 397 I HN 0.877 nan 8.210 nan 0.000 0.425 398 E N 5.006 125.170 120.200 -0.060 0.000 2.217 398 E HA 0.039 4.390 4.350 0.002 0.000 0.279 398 E C -0.717 175.913 176.600 0.049 0.000 1.068 398 E CA -0.461 55.931 56.400 -0.013 0.000 0.882 398 E CB 0.724 30.408 29.700 -0.026 0.000 1.039 398 E HN 0.445 nan 8.360 nan 0.000 0.418 399 D N 3.524 123.991 120.400 0.112 0.000 2.417 399 D HA -0.026 4.616 4.640 0.002 0.000 0.250 399 D C -0.114 176.247 176.300 0.102 0.000 1.166 399 D CA 0.350 54.462 54.000 0.187 0.000 0.881 399 D CB 0.889 41.847 40.800 0.264 0.000 1.164 399 D HN 0.419 nan 8.370 nan 0.000 0.467 400 D N 2.268 122.733 120.400 0.108 0.000 2.503 400 D HA 0.293 4.935 4.640 0.002 0.000 0.218 400 D C 0.513 176.844 176.300 0.050 0.000 1.183 400 D CA 0.626 54.632 54.000 0.009 0.000 0.827 400 D CB 0.122 40.916 40.800 -0.010 0.000 1.034 400 D HN 0.621 nan 8.370 nan 0.000 0.510 401 G N 0.140 109.033 108.800 0.155 0.000 2.472 401 G HA2 -0.237 3.724 3.960 0.002 0.000 0.205 401 G HA3 -0.237 3.724 3.960 0.002 0.000 0.205 401 G C 0.577 175.611 174.900 0.224 0.000 1.270 401 G CA -0.201 45.017 45.100 0.197 0.000 0.974 401 G HN 0.154 nan 8.290 nan 0.000 0.542 402 L N 1.104 122.358 121.223 0.052 0.000 2.456 402 L HA 0.035 4.376 4.340 0.002 0.000 0.224 402 L C 2.490 179.291 176.870 -0.115 0.000 1.148 402 L CA 1.024 55.791 54.840 -0.121 0.000 0.825 402 L CB -0.447 41.485 42.059 -0.212 0.000 0.937 402 L HN 0.599 nan 8.230 nan 0.000 0.450 403 H N -0.300 118.816 119.070 0.077 0.000 2.489 403 H HA -0.066 4.491 4.556 0.002 0.000 0.293 403 H C 2.264 177.703 175.328 0.185 0.000 1.066 403 H CA 1.012 57.174 56.048 0.190 0.000 1.305 403 H CB 0.078 29.867 29.762 0.044 0.000 1.386 403 H HN 0.410 nan 8.280 nan 0.000 0.551 404 A N 1.579 124.520 122.820 0.202 0.000 2.024 404 A HA -0.127 4.194 4.320 0.002 0.000 0.220 404 A C 2.730 180.384 177.584 0.116 0.000 1.164 404 A CA 1.327 53.464 52.037 0.166 0.000 0.643 404 A CB -0.658 18.466 19.000 0.206 0.000 0.806 404 A HN 0.455 nan 8.150 nan 0.000 0.451 405 A N -0.925 121.887 122.820 -0.014 0.000 1.940 405 A HA -0.068 4.253 4.320 0.002 0.000 0.219 405 A C 1.892 179.374 177.584 -0.170 0.000 1.176 405 A CA 1.642 53.584 52.037 -0.158 0.000 0.631 405 A CB -0.742 18.043 19.000 -0.359 0.000 0.814 405 A HN 0.514 nan 8.150 nan 0.000 0.446 406 F N 0.368 120.316 119.950 -0.003 0.000 2.206 406 F HA -0.078 4.450 4.527 0.001 0.000 0.298 406 F C 2.706 178.519 175.800 0.020 0.000 1.090 406 F CA 1.648 59.635 58.000 -0.023 0.000 1.323 406 F CB -0.935 38.029 39.000 -0.059 0.000 1.028 406 F HN 0.120 nan 8.300 nan 0.000 0.492 407 T N -0.262 114.416 114.554 0.206 0.000 2.746 407 T HA -0.145 4.207 4.350 0.002 0.000 0.267 407 T C 2.258 177.053 174.700 0.159 0.000 1.039 407 T CA 1.338 63.520 62.100 0.137 0.000 1.142 407 T CB -0.668 68.247 68.868 0.079 0.000 0.866 407 T HN 0.029 nan 8.240 nan 0.000 0.444 408 V N 1.947 121.942 119.914 0.135 0.000 2.255 408 V HA -0.230 3.891 4.120 0.002 0.000 0.247 408 V C 2.962 179.178 176.094 0.203 0.000 1.051 408 V CA 1.884 64.263 62.300 0.133 0.000 1.018 408 V CB -1.349 30.563 31.823 0.148 0.000 0.641 408 V HN 0.557 nan 8.190 nan 0.000 0.445 409 A N -0.678 122.282 122.820 0.233 0.000 1.883 409 A HA -0.344 3.978 4.320 0.002 0.000 0.217 409 A C 2.084 179.880 177.584 0.353 0.000 1.186 409 A CA 2.565 54.828 52.037 0.376 0.000 0.624 409 A CB -0.961 18.149 19.000 0.184 0.000 0.822 409 A HN 0.789 nan 8.150 nan 0.000 0.444 410 H N -0.125 119.027 119.070 0.138 0.000 2.289 410 H HA -0.136 4.421 4.556 0.002 0.000 0.296 410 H C 1.961 177.327 175.328 0.064 0.000 1.091 410 H CA 2.154 58.247 56.048 0.075 0.000 1.274 410 H CB 0.077 29.880 29.762 0.068 0.000 1.364 410 H HN 0.429 nan 8.280 nan 0.000 0.490 411 E N 0.268 120.620 120.200 0.253 0.000 2.152 411 E HA -0.105 4.247 4.350 0.002 0.000 0.192 411 E C 2.439 179.120 176.600 0.135 0.000 0.983 411 E CA 0.505 57.041 56.400 0.228 0.000 0.818 411 E CB 0.026 29.846 29.700 0.199 0.000 0.758 411 E HN 0.563 nan 8.360 nan 0.000 0.467 412 I N 1.017 121.673 120.570 0.142 0.000 2.226 412 I HA -0.148 4.023 4.170 0.002 0.000 0.245 412 I C 2.443 178.607 176.117 0.079 0.000 1.100 412 I CA 1.368 62.732 61.300 0.107 0.000 1.374 412 I CB -1.780 36.288 38.000 0.113 0.000 1.057 412 I HN 0.073 nan 8.210 nan 0.000 0.413 413 G N 0.587 109.458 108.800 0.118 0.000 2.476 413 G HA2 -0.277 3.685 3.960 0.002 0.000 0.218 413 G HA3 -0.277 3.685 3.960 0.002 0.000 0.218 413 G C 1.577 176.367 174.900 -0.183 0.000 1.164 413 G CA 0.812 45.896 45.100 -0.026 0.000 0.768 413 G HN 0.381 nan 8.290 nan 0.000 0.560 414 H N 0.548 119.535 119.070 -0.137 0.000 2.319 414 H HA -0.009 4.548 4.556 0.002 0.000 0.299 414 H C 2.792 178.013 175.328 -0.178 0.000 1.092 414 H CA 1.253 57.195 56.048 -0.176 0.000 1.302 414 H CB -0.489 29.187 29.762 -0.144 0.000 1.373 414 H HN 0.274 nan 8.280 nan 0.000 0.497 415 L N 0.383 121.609 121.223 0.005 0.000 2.127 415 L HA -0.171 4.170 4.340 0.002 0.000 0.211 415 L C 2.076 178.830 176.870 -0.194 0.000 1.089 415 L CA 0.798 55.614 54.840 -0.041 0.000 0.757 415 L CB -0.371 41.694 42.059 0.010 0.000 0.899 415 L HN 0.153 nan 8.230 nan 0.000 0.434 416 L N -0.258 120.779 121.223 -0.309 0.000 2.627 416 L HA 0.152 4.493 4.340 0.002 0.000 0.233 416 L C 1.327 177.455 176.870 -1.237 0.000 1.144 416 L CA 0.452 54.901 54.840 -0.651 0.000 0.892 416 L CB -0.390 41.478 42.059 -0.318 0.000 1.039 416 L HN 0.463 nan 8.230 nan 0.000 0.442 417 G N 0.179 108.487 108.800 -0.820 0.000 2.141 417 G HA2 -0.247 3.715 3.960 0.002 0.000 0.242 417 G HA3 -0.247 3.715 3.960 0.002 0.000 0.242 417 G C 0.118 174.856 174.900 -0.270 0.000 0.982 417 G CA -0.415 44.326 45.100 -0.598 0.000 0.662 417 G HN 0.214 nan 8.290 nan 0.000 0.527 418 L N 1.546 122.631 121.223 -0.230 0.000 2.331 418 L HA 0.516 4.857 4.340 0.002 0.000 0.278 418 L C 0.952 177.772 176.870 -0.084 0.000 1.106 418 L CA -0.423 54.333 54.840 -0.141 0.000 0.824 418 L CB 1.325 43.272 42.059 -0.187 0.000 1.142 418 L HN 0.174 nan 8.230 nan 0.000 0.443 419 S N 0.331 116.028 115.700 -0.005 0.000 2.713 419 S HA 0.329 4.800 4.470 0.002 0.000 0.277 419 S C -0.261 174.346 174.600 0.013 0.000 1.168 419 S CA -0.688 57.523 58.200 0.018 0.000 0.994 419 S CB 0.595 63.875 63.200 0.134 0.000 1.054 419 S HN 0.491 nan 8.310 nan 0.000 0.555 420 H N 0.603 119.782 119.070 0.180 0.000 2.707 420 H HA 0.097 4.654 4.556 0.002 0.000 0.359 420 H C 0.391 175.794 175.328 0.125 0.000 1.113 420 H CA -0.383 55.757 56.048 0.152 0.000 1.422 420 H CB 0.488 30.358 29.762 0.181 0.000 1.443 420 H HN 0.509 nan 8.280 nan 0.000 0.591 421 D N 1.280 121.818 120.400 0.231 0.000 2.219 421 D HA -0.126 4.515 4.640 0.002 0.000 0.205 421 D C 0.794 177.173 176.300 0.132 0.000 0.970 421 D CA 1.212 55.294 54.000 0.138 0.000 0.851 421 D CB -0.122 40.726 40.800 0.080 0.000 0.943 421 D HN 0.681 nan 8.370 nan 0.000 0.488 422 D N -0.481 120.001 120.400 0.137 0.000 2.358 422 D HA 0.010 4.652 4.640 0.002 0.000 0.224 422 D C 0.501 176.879 176.300 0.129 0.000 1.123 422 D CA -0.247 53.812 54.000 0.100 0.000 0.833 422 D CB -0.218 40.609 40.800 0.046 0.000 0.946 422 D HN -0.047 nan 8.370 nan 0.000 0.505 423 S N -0.548 115.269 115.700 0.195 0.000 2.624 423 S HA 0.140 4.611 4.470 0.002 0.000 0.263 423 S C 1.146 175.854 174.600 0.179 0.000 1.287 423 S CA -0.764 57.560 58.200 0.207 0.000 0.990 423 S CB 1.964 65.321 63.200 0.262 0.000 0.950 423 S HN 0.049 nan 8.310 nan 0.000 0.561 424 K N -0.583 119.920 120.400 0.172 0.000 2.211 424 K HA -0.042 4.279 4.320 0.002 0.000 0.203 424 K C 1.671 178.389 176.600 0.196 0.000 1.050 424 K CA 0.925 57.303 56.287 0.151 0.000 0.945 424 K CB -0.299 32.278 32.500 0.128 0.000 0.732 424 K HN 0.663 nan 8.250 nan 0.000 0.451 425 F N 0.737 120.741 119.950 0.090 0.000 2.113 425 F HA -0.228 4.300 4.527 0.002 0.000 0.297 425 F C 2.061 177.958 175.800 0.162 0.000 1.103 425 F CA 1.255 59.318 58.000 0.104 0.000 1.248 425 F CB -0.425 38.635 39.000 0.101 0.000 0.999 425 F HN 0.041 nan 8.300 nan 0.000 0.475 426 c N -0.266 118.462 118.600 0.212 0.000 2.450 426 c HA -0.083 4.488 4.570 0.002 0.000 0.279 426 c C 2.667 176.859 174.090 0.170 0.000 1.335 426 c CA 0.955 57.416 56.329 0.220 0.000 1.749 426 c CB -1.068 41.563 42.510 0.202 0.000 1.963 426 c HN 0.541 nan 8.230 nan 0.000 0.501 427 E N 0.829 121.099 120.200 0.117 0.000 2.072 427 E HA -0.169 4.182 4.350 0.002 0.000 0.191 427 E C 2.041 178.659 176.600 0.029 0.000 0.985 427 E CA 1.088 57.535 56.400 0.078 0.000 0.801 427 E CB 0.044 29.789 29.700 0.075 0.000 0.750 427 E HN 0.638 nan 8.360 nan 0.000 0.452 428 E N -0.923 119.273 120.200 -0.007 0.000 2.122 428 E HA -0.064 4.288 4.350 0.002 0.000 0.190 428 E C 1.869 178.377 176.600 -0.153 0.000 0.977 428 E CA 1.371 57.736 56.400 -0.058 0.000 0.820 428 E CB 0.265 29.941 29.700 -0.041 0.000 0.770 428 E HN 0.205 nan 8.360 nan 0.000 0.462 429 T N -0.302 114.089 114.554 -0.270 0.000 2.978 429 T HA 0.026 4.377 4.350 0.002 0.000 0.262 429 T C 1.119 175.382 174.700 -0.730 0.000 1.063 429 T CA 0.789 62.544 62.100 -0.575 0.000 1.140 429 T CB 0.022 68.360 68.868 -0.883 0.000 0.886 429 T HN 0.066 nan 8.240 nan 0.000 0.470 430 F N 0.402 120.291 119.950 -0.101 0.000 2.747 430 F HA 0.512 5.040 4.527 0.002 0.000 0.305 430 F C 1.638 177.420 175.800 -0.031 0.000 1.065 430 F CA 0.188 58.154 58.000 -0.057 0.000 1.230 430 F CB 0.380 39.351 39.000 -0.049 0.000 1.027 430 F HN 0.389 nan 8.300 nan 0.000 0.607 431 G N 0.640 109.521 108.800 0.134 0.000 2.451 431 G HA2 -0.034 3.927 3.960 0.002 0.000 0.208 431 G HA3 -0.034 3.927 3.960 0.002 0.000 0.208 431 G C -0.585 174.368 174.900 0.087 0.000 1.248 431 G CA -0.536 44.613 45.100 0.082 0.000 0.989 431 G HN 0.556 nan 8.290 nan 0.000 0.559 432 S N -0.446 115.290 115.700 0.060 0.000 2.541 432 S HA 0.689 5.161 4.470 0.002 0.000 0.283 432 S C 0.422 175.046 174.600 0.041 0.000 1.196 432 S CA 0.674 58.902 58.200 0.048 0.000 1.062 432 S CB 1.413 64.632 63.200 0.032 0.000 1.009 432 S HN 2.074 nan 8.310 nan 0.000 0.502 433 T N 0.700 115.272 114.554 0.031 0.000 2.901 433 T HA 0.262 4.613 4.350 0.002 0.000 0.301 433 T C 1.003 175.708 174.700 0.007 0.000 1.012 433 T CA -0.613 61.497 62.100 0.016 0.000 1.135 433 T CB 0.550 69.420 68.868 0.003 0.000 0.936 433 T HN 0.649 nan 8.240 nan 0.000 0.539 434 E N 1.748 121.952 120.200 0.006 0.000 2.086 434 E HA -0.129 4.223 4.350 0.002 0.000 0.200 434 E C 0.239 176.834 176.600 -0.008 0.000 1.012 434 E CA 1.486 57.888 56.400 0.002 0.000 0.812 434 E CB 0.087 29.790 29.700 0.004 0.000 0.743 434 E HN 0.749 nan 8.360 nan 0.000 0.453 435 D N -0.291 120.099 120.400 -0.018 0.000 2.601 435 D HA 0.199 4.840 4.640 0.002 0.000 0.230 435 D C -0.407 175.867 176.300 -0.043 0.000 1.106 435 D CA -0.532 53.449 54.000 -0.031 0.000 0.873 435 D CB 1.661 42.438 40.800 -0.038 0.000 1.515 435 D HN -0.191 nan 8.370 nan 0.000 0.468 436 K N 1.669 122.037 120.400 -0.054 0.000 2.401 436 K HA 0.240 4.562 4.320 0.002 0.000 0.278 436 K C 0.420 176.963 176.600 -0.095 0.000 1.018 436 K CA 0.241 56.489 56.287 -0.065 0.000 0.981 436 K CB 1.246 33.703 32.500 -0.072 0.000 0.933 436 K HN 0.254 nan 8.250 nan 0.000 0.477 437 R N 1.540 121.984 120.500 -0.094 0.000 3.236 437 R HA 0.314 4.655 4.340 0.002 0.000 0.234 437 R C 1.571 177.778 176.300 -0.155 0.000 1.541 437 R CA -0.935 55.077 56.100 -0.146 0.000 1.038 437 R CB 0.119 30.340 30.300 -0.133 0.000 1.587 437 R HN 0.337 nan 8.270 nan 0.000 0.515 438 L N 0.588 121.654 121.223 -0.261 0.000 2.093 438 L HA -0.065 4.277 4.340 0.002 0.000 0.208 438 L C 1.583 178.470 176.870 0.028 0.000 1.085 438 L CA 1.170 55.861 54.840 -0.249 0.000 0.755 438 L CB -0.022 41.607 42.059 -0.716 0.000 0.904 438 L HN 0.432 nan 8.230 nan 0.000 0.435 439 M N -0.669 118.952 119.600 0.036 0.000 2.581 439 M HA 0.097 4.578 4.480 0.002 0.000 0.224 439 M C 0.848 177.306 176.300 0.264 0.000 1.171 439 M CA 0.139 55.512 55.300 0.123 0.000 0.993 439 M CB -0.904 31.714 32.600 0.030 0.000 1.685 439 M HN 0.016 nan 8.290 nan 0.000 0.479 440 S N 0.713 116.512 115.700 0.165 0.000 2.562 440 S HA 0.088 4.560 4.470 0.002 0.000 0.281 440 S C 1.446 176.073 174.600 0.046 0.000 1.333 440 S CA 0.216 58.467 58.200 0.084 0.000 1.052 440 S CB 0.735 63.926 63.200 -0.015 0.000 0.884 440 S HN 0.578 nan 8.310 nan 0.000 0.506 441 S N 4.034 119.615 115.700 -0.197 0.000 2.515 441 S HA 0.132 4.604 4.470 0.002 0.000 0.231 441 S C 0.414 174.854 174.600 -0.267 0.000 0.987 441 S CA 0.304 58.200 58.200 -0.508 0.000 0.936 441 S CB -0.537 62.265 63.200 -0.664 0.000 0.766 441 S HN 0.649 nan 8.310 nan 0.000 0.528 442 I N 1.773 122.236 120.570 -0.178 0.000 2.436 442 I HA 0.368 4.539 4.170 0.002 0.000 0.289 442 I C -0.843 175.180 176.117 -0.157 0.000 1.010 442 I CA -1.043 60.165 61.300 -0.153 0.000 1.098 442 I CB 1.956 39.886 38.000 -0.117 0.000 1.266 442 I HN 0.091 nan 8.210 nan 0.000 0.434 443 L N 6.978 128.095 121.223 -0.175 0.000 2.369 443 L HA 0.431 4.772 4.340 0.002 0.000 0.279 443 L C 0.146 176.904 176.870 -0.187 0.000 1.108 443 L CA 1.191 55.917 54.840 -0.190 0.000 0.852 443 L CB 0.441 42.386 42.059 -0.190 0.000 1.169 443 L HN 0.764 nan 8.230 nan 0.000 0.452 444 T N 2.079 116.511 114.554 -0.204 0.000 2.645 444 T HA 0.377 4.728 4.350 0.002 0.000 0.300 444 T C -0.535 174.026 174.700 -0.233 0.000 1.210 444 T CA -0.455 61.530 62.100 -0.192 0.000 1.034 444 T CB 1.037 69.821 68.868 -0.140 0.000 1.537 444 T HN 0.491 nan 8.240 nan 0.000 0.492 445 S N 0.791 116.376 115.700 -0.192 0.000 2.642 445 S HA 0.180 4.651 4.470 0.002 0.000 0.308 445 S C -0.185 174.284 174.600 -0.219 0.000 1.255 445 S CA 0.350 58.434 58.200 -0.193 0.000 1.057 445 S CB -0.671 62.456 63.200 -0.123 0.000 0.785 445 S HN 0.422 nan 8.310 nan 0.000 0.500 446 I N 3.261 123.672 120.570 -0.266 0.000 2.437 446 I HA 0.210 4.382 4.170 0.002 0.000 0.279 446 I C -0.614 175.404 176.117 -0.165 0.000 1.028 446 I CA -0.604 60.547 61.300 -0.248 0.000 1.142 446 I CB 1.502 39.294 38.000 -0.346 0.000 1.266 446 I HN 0.422 nan 8.210 nan 0.000 0.461 447 D N 4.388 124.706 120.400 -0.137 0.000 2.390 447 D HA 0.215 4.857 4.640 0.002 0.000 0.249 447 D C 1.059 177.283 176.300 -0.125 0.000 1.144 447 D CA 0.226 54.166 54.000 -0.100 0.000 0.880 447 D CB 1.716 42.469 40.800 -0.078 0.000 1.182 447 D HN 0.601 nan 8.370 nan 0.000 0.451 448 A N 2.045 124.814 122.820 -0.085 0.000 2.014 448 A HA -0.124 4.198 4.320 0.002 0.000 0.218 448 A C 2.166 179.661 177.584 -0.148 0.000 1.163 448 A CA 0.971 52.944 52.037 -0.106 0.000 0.652 448 A CB -0.222 18.773 19.000 -0.009 0.000 0.808 448 A HN 0.498 nan 8.150 nan 0.000 0.449 449 S N -0.767 114.901 115.700 -0.053 0.000 2.374 449 S HA -0.116 4.355 4.470 0.002 0.000 0.227 449 S C 1.147 175.732 174.600 -0.025 0.000 1.037 449 S CA 1.705 59.916 58.200 0.019 0.000 1.024 449 S CB -0.075 63.139 63.200 0.022 0.000 0.861 449 S HN 0.621 nan 8.310 nan 0.000 0.456 450 K N 0.712 121.033 120.400 -0.131 0.000 2.803 450 K HA 0.194 4.515 4.320 0.002 0.000 0.229 450 K C -2.699 173.773 176.600 -0.212 0.000 1.084 450 K CA -1.379 54.832 56.287 -0.128 0.000 1.063 450 K CB 1.419 33.908 32.500 -0.018 0.000 1.254 450 K HN -0.042 nan 8.250 nan 0.000 0.551 451 P HA -0.017 nan 4.420 nan 0.000 0.231 451 P C -0.657 176.276 177.300 -0.611 0.000 1.168 451 P CA 0.425 63.221 63.100 -0.506 0.000 0.779 451 P CB 0.199 31.503 31.700 -0.660 0.000 0.844 452 W N 0.974 122.187 121.300 -0.145 0.000 2.666 452 W HA 0.400 5.062 4.660 0.003 0.000 0.334 452 W C 0.695 177.155 176.519 -0.098 0.000 1.051 452 W CA -0.595 56.678 57.345 -0.121 0.000 1.224 452 W CB 1.089 30.474 29.460 -0.124 0.000 1.405 452 W HN -0.230 nan 8.180 nan 0.000 0.513 453 S N 1.020 116.803 115.700 0.138 0.000 2.645 453 S HA 0.266 4.738 4.470 0.002 0.000 0.266 453 S C 1.021 175.600 174.600 -0.035 0.000 1.258 453 S CA -0.623 57.591 58.200 0.022 0.000 0.990 453 S CB 1.702 64.893 63.200 -0.016 0.000 0.967 453 S HN 0.666 nan 8.310 nan 0.000 0.556 454 K N -0.446 119.887 120.400 -0.112 0.000 2.097 454 K HA -0.096 4.226 4.320 0.002 0.000 0.205 454 K C 2.353 178.647 176.600 -0.510 0.000 1.050 454 K CA 1.241 57.405 56.287 -0.205 0.000 0.938 454 K CB -0.589 31.830 32.500 -0.135 0.000 0.718 454 K HN 0.739 nan 8.250 nan 0.000 0.442 455 c N 0.773 118.941 118.600 -0.719 0.000 2.401 455 c HA -0.145 4.426 4.570 0.002 0.000 0.276 455 c C 2.570 176.416 174.090 -0.405 0.000 1.233 455 c CA 1.799 57.528 56.329 -1.000 0.000 1.753 455 c CB -1.017 41.185 42.510 -0.513 0.000 2.029 455 c HN 0.560 nan 8.230 nan 0.000 0.478 456 T N 0.345 114.786 114.554 -0.188 0.000 2.622 456 T HA -0.142 4.209 4.350 0.002 0.000 0.266 456 T C 2.002 176.637 174.700 -0.108 0.000 1.047 456 T CA 2.225 64.281 62.100 -0.074 0.000 1.159 456 T CB -0.406 68.503 68.868 0.069 0.000 0.863 456 T HN 0.654 nan 8.240 nan 0.000 0.422 457 S N 1.221 116.853 115.700 -0.113 0.000 2.383 457 S HA -0.063 4.409 4.470 0.002 0.000 0.229 457 S C 2.469 177.036 174.600 -0.055 0.000 1.030 457 S CA 1.022 59.166 58.200 -0.094 0.000 1.002 457 S CB -0.485 62.678 63.200 -0.063 0.000 0.829 457 S HN 0.582 nan 8.310 nan 0.000 0.467 458 A N 1.142 123.913 122.820 -0.082 0.000 1.968 458 A HA -0.048 4.273 4.320 0.002 0.000 0.217 458 A C 2.282 179.923 177.584 0.095 0.000 1.169 458 A CA 1.734 53.783 52.037 0.021 0.000 0.638 458 A CB -0.992 18.040 19.000 0.054 0.000 0.812 458 A HN 0.489 nan 8.150 nan 0.000 0.446 459 T N 0.371 114.967 114.554 0.069 0.000 2.896 459 T HA -0.015 4.337 4.350 0.002 0.000 0.263 459 T C 1.791 176.571 174.700 0.133 0.000 1.050 459 T CA 1.029 63.220 62.100 0.152 0.000 1.140 459 T CB -0.212 68.747 68.868 0.152 0.000 0.877 459 T HN 0.274 nan 8.240 nan 0.000 0.457 460 I N 2.218 122.815 120.570 0.045 0.000 2.163 460 I HA -0.178 3.994 4.170 0.002 0.000 0.243 460 I C 2.630 178.830 176.117 0.138 0.000 1.085 460 I CA 1.615 62.945 61.300 0.051 0.000 1.347 460 I CB -1.665 36.304 38.000 -0.053 0.000 1.044 460 I HN 0.283 nan 8.210 nan 0.000 0.408 461 T N 0.114 114.726 114.554 0.097 0.000 2.652 461 T HA -0.246 4.105 4.350 0.002 0.000 0.267 461 T C 1.826 176.604 174.700 0.130 0.000 1.039 461 T CA 1.618 63.777 62.100 0.097 0.000 1.153 461 T CB -0.344 68.567 68.868 0.071 0.000 0.863 461 T HN 0.382 nan 8.240 nan 0.000 0.428 462 E N -0.271 120.025 120.200 0.160 0.000 2.204 462 E HA -0.128 4.223 4.350 0.002 0.000 0.195 462 E C 1.802 178.538 176.600 0.226 0.000 0.990 462 E CA 0.656 57.162 56.400 0.176 0.000 0.821 462 E CB -0.166 29.657 29.700 0.205 0.000 0.750 462 E HN 0.504 nan 8.360 nan 0.000 0.477 463 F N 0.532 120.552 119.950 0.116 0.000 2.163 463 F HA -0.051 4.478 4.527 0.002 0.000 0.297 463 F C 1.768 177.643 175.800 0.125 0.000 1.094 463 F CA 1.106 59.202 58.000 0.160 0.000 1.290 463 F CB 0.091 39.152 39.000 0.103 0.000 1.017 463 F HN -0.030 nan 8.300 nan 0.000 0.483 464 L N -0.589 120.738 121.223 0.172 0.000 2.270 464 L HA -0.063 4.279 4.340 0.002 0.000 0.210 464 L C 1.586 178.437 176.870 -0.032 0.000 1.104 464 L CA 0.592 55.463 54.840 0.052 0.000 0.804 464 L CB -0.593 41.531 42.059 0.107 0.000 0.937 464 L HN -0.007 nan 8.230 nan 0.000 0.450 465 D N -0.123 120.270 120.400 -0.011 0.000 2.194 465 D HA -0.125 4.517 4.640 0.002 0.000 0.204 465 D C 1.508 177.749 176.300 -0.100 0.000 0.964 465 D CA 0.867 54.846 54.000 -0.035 0.000 0.846 465 D CB -0.066 40.737 40.800 0.005 0.000 0.962 465 D HN 0.160 nan 8.370 nan 0.000 0.490 466 D N -0.259 120.052 120.400 -0.149 0.000 2.371 466 D HA 0.079 4.720 4.640 0.002 0.000 0.221 466 D C 1.315 177.285 176.300 -0.551 0.000 0.986 466 D CA 0.836 54.653 54.000 -0.305 0.000 0.899 466 D CB 0.116 40.756 40.800 -0.266 0.000 0.902 466 D HN 0.265 nan 8.370 nan 0.000 0.530 467 G N 0.799 109.338 108.800 -0.435 0.000 2.171 467 G HA2 -0.267 3.694 3.960 0.002 0.000 0.238 467 G HA3 -0.267 3.694 3.960 0.002 0.000 0.238 467 G C 0.589 175.213 174.900 -0.461 0.000 1.039 467 G CA -0.093 44.785 45.100 -0.369 0.000 0.759 467 G HN 0.405 nan 8.290 nan 0.000 0.501 468 H N -0.359 118.440 119.070 -0.451 0.000 2.539 468 H HA 0.304 4.861 4.556 0.002 0.000 0.269 468 H C 1.998 177.045 175.328 -0.468 0.000 0.980 468 H CA 0.917 56.589 56.048 -0.627 0.000 1.152 468 H CB 0.806 29.820 29.762 -1.247 0.000 1.407 468 H HN 0.544 nan 8.280 nan 0.000 0.564 469 G N 0.293 108.983 108.800 -0.183 0.000 4.432 469 G HA2 -0.018 3.943 3.960 0.002 0.000 0.294 469 G HA3 -0.018 3.943 3.960 0.002 0.000 0.294 469 G C 0.546 175.465 174.900 0.032 0.000 1.141 469 G CA -0.367 44.770 45.100 0.062 0.000 0.895 469 G HN 0.121 nan 8.290 nan 0.000 0.548 470 N N 0.384 119.077 118.700 -0.012 0.000 2.396 470 N HA -0.084 4.658 4.740 0.002 0.000 0.180 470 N C 2.304 177.824 175.510 0.017 0.000 1.028 470 N CA 1.121 54.164 53.050 -0.010 0.000 0.893 470 N CB -0.147 38.318 38.487 -0.037 0.000 0.967 470 N HN 0.555 nan 8.380 nan 0.000 0.440 471 c N -0.738 117.886 118.600 0.040 0.000 2.511 471 c HA 0.266 4.838 4.570 0.002 0.000 0.277 471 c C 1.726 175.858 174.090 0.070 0.000 1.451 471 c CA -0.355 56.010 56.329 0.060 0.000 1.735 471 c CB -1.775 40.784 42.510 0.081 0.000 1.704 471 c HN 0.247 nan 8.230 nan 0.000 0.571 472 L N -0.449 120.810 121.223 0.060 0.000 2.664 472 L HA 0.256 4.598 4.340 0.002 0.000 0.233 472 L C 2.278 179.173 176.870 0.042 0.000 1.113 472 L CA 0.136 55.010 54.840 0.057 0.000 0.896 472 L CB -0.216 41.881 42.059 0.063 0.000 1.163 472 L HN 0.279 nan 8.230 nan 0.000 0.497 473 L N 0.214 121.455 121.223 0.030 0.000 2.156 473 L HA -0.089 4.253 4.340 0.002 0.000 0.208 473 L C 0.723 177.600 176.870 0.012 0.000 1.095 473 L CA 0.575 55.424 54.840 0.014 0.000 0.770 473 L CB -0.520 41.541 42.059 0.002 0.000 0.914 473 L HN 0.420 nan 8.230 nan 0.000 0.439 474 D N -0.248 120.164 120.400 0.019 0.000 2.358 474 D HA 0.316 4.957 4.640 0.002 0.000 0.244 474 D C -0.403 175.914 176.300 0.027 0.000 1.163 474 D CA -0.460 53.551 54.000 0.018 0.000 0.945 474 D CB 1.006 41.817 40.800 0.018 0.000 1.152 474 D HN -0.185 nan 8.370 nan 0.000 0.451 475 L N 0.957 122.193 121.223 0.022 0.000 2.325 475 L HA 0.415 4.757 4.340 0.002 0.000 0.279 475 L C -2.130 174.761 176.870 0.035 0.000 1.054 475 L CA -1.894 52.961 54.840 0.025 0.000 0.804 475 L CB 1.295 43.362 42.059 0.013 0.000 1.200 475 L HN 0.465 nan 8.230 nan 0.000 0.436 476 P HA 0.151 nan 4.420 nan 0.000 0.271 476 P C -0.131 177.189 177.300 0.033 0.000 1.220 476 P CA -0.175 62.956 63.100 0.051 0.000 0.768 476 P CB 0.903 32.634 31.700 0.053 0.000 0.848 477 R N 1.867 122.385 120.500 0.030 0.000 2.073 477 R HA 0.039 4.381 4.340 0.002 0.000 0.229 477 R C 0.708 177.011 176.300 0.003 0.000 1.120 477 R CA 1.076 57.180 56.100 0.007 0.000 0.967 477 R CB 0.123 30.415 30.300 -0.012 0.000 0.862 477 R HN 0.474 nan 8.270 nan 0.000 0.436 478 K N 1.309 121.717 120.400 0.013 0.000 2.616 478 K HA 0.148 4.469 4.320 0.002 0.000 0.241 478 K C -1.249 175.366 176.600 0.025 0.000 0.961 478 K CA -0.181 56.113 56.287 0.012 0.000 0.942 478 K CB 2.047 34.549 32.500 0.003 0.000 1.153 478 K HN -0.003 nan 8.250 nan 0.000 0.452 479 Q N 3.652 123.464 119.800 0.020 0.000 2.235 479 Q HA 0.372 4.714 4.340 0.002 0.000 0.250 479 Q C -0.763 175.243 176.000 0.009 0.000 0.909 479 Q CA -0.599 55.216 55.803 0.019 0.000 0.910 479 Q CB 0.991 29.739 28.738 0.016 0.000 1.223 479 Q HN 0.532 nan 8.270 nan 0.000 0.432 480 I N 4.907 125.480 120.570 0.005 0.000 2.297 480 I HA 0.183 4.355 4.170 0.002 0.000 0.291 480 I C -0.326 175.777 176.117 -0.023 0.000 1.033 480 I CA -0.376 60.919 61.300 -0.008 0.000 1.253 480 I CB 0.688 38.682 38.000 -0.010 0.000 1.396 480 I HN 0.485 nan 8.210 nan 0.000 0.476 481 L N 5.765 126.973 121.223 -0.025 0.000 2.397 481 L HA 0.363 4.704 4.340 0.002 0.000 0.271 481 L C 1.280 178.112 176.870 -0.063 0.000 1.148 481 L CA -0.161 54.658 54.840 -0.034 0.000 0.825 481 L CB 0.591 42.636 42.059 -0.024 0.000 1.117 481 L HN 0.697 nan 8.230 nan 0.000 0.456 482 G N 2.719 111.474 108.800 -0.074 0.000 2.583 482 G HA2 0.334 4.296 3.960 0.002 0.000 0.275 482 G HA3 0.334 4.296 3.960 0.002 0.000 0.275 482 G C -2.444 172.382 174.900 -0.124 0.000 1.342 482 G CA -0.752 44.278 45.100 -0.117 0.000 1.030 482 G HN 0.452 nan 8.290 nan 0.000 0.520 483 P HA 0.251 nan 4.420 nan 0.000 0.279 483 P C -0.299 176.976 177.300 -0.042 0.000 1.239 483 P CA -0.276 62.753 63.100 -0.118 0.000 0.789 483 P CB 1.092 32.712 31.700 -0.134 0.000 0.933 484 E N 1.316 121.507 120.200 -0.014 0.000 2.545 484 E HA 0.058 4.409 4.350 0.002 0.000 0.271 484 E C -0.141 176.465 176.600 0.010 0.000 1.508 484 E CA 0.262 56.661 56.400 -0.002 0.000 1.774 484 E CB -0.027 29.674 29.700 0.002 0.000 1.460 484 E HN 0.457 nan 8.360 nan 0.000 0.449 485 E N 0.298 120.507 120.200 0.014 0.000 2.375 485 E HA 0.239 4.590 4.350 0.002 0.000 0.280 485 E C -1.060 175.556 176.600 0.027 0.000 0.972 485 E CA -0.642 55.772 56.400 0.024 0.000 0.782 485 E CB 1.465 31.186 29.700 0.035 0.000 1.229 485 E HN 0.082 nan 8.360 nan 0.000 0.439 486 L N 4.718 125.956 121.223 0.026 0.000 2.453 486 L HA 0.129 4.471 4.340 0.002 0.000 0.272 486 L C -1.613 175.288 176.870 0.051 0.000 1.182 486 L CA -1.217 53.642 54.840 0.031 0.000 0.858 486 L CB 0.351 42.427 42.059 0.028 0.000 1.120 486 L HN 0.533 nan 8.230 nan 0.000 0.474 487 P HA -0.157 nan 4.420 nan 0.000 0.217 487 P C 1.386 178.785 177.300 0.166 0.000 1.148 487 P CA 1.250 64.437 63.100 0.145 0.000 0.828 487 P CB 0.187 31.950 31.700 0.104 0.000 0.783 488 G N -0.378 108.483 108.800 0.102 0.000 2.422 488 G HA2 -0.248 3.713 3.960 0.002 0.000 0.218 488 G HA3 -0.248 3.713 3.960 0.002 0.000 0.218 488 G C 1.505 176.437 174.900 0.054 0.000 1.140 488 G CA 0.364 45.519 45.100 0.092 0.000 0.775 488 G HN 0.315 nan 8.290 nan 0.000 0.545 489 Q N -0.253 119.561 119.800 0.023 0.000 2.224 489 Q HA -0.053 4.288 4.340 0.002 0.000 0.203 489 Q C 2.596 178.549 176.000 -0.078 0.000 0.970 489 Q CA 1.494 57.288 55.803 -0.014 0.000 0.865 489 Q CB -0.035 28.698 28.738 -0.009 0.000 0.922 489 Q HN 0.451 nan 8.270 nan 0.000 0.445 490 T N -0.804 113.665 114.554 -0.142 0.000 2.939 490 T HA -0.011 4.340 4.350 0.002 0.000 0.254 490 T C -0.168 174.199 174.700 -0.555 0.000 1.041 490 T CA 0.731 62.577 62.100 -0.424 0.000 1.142 490 T CB 0.068 68.573 68.868 -0.605 0.000 0.874 490 T HN 0.145 nan 8.240 nan 0.000 0.452 491 Y N 2.782 123.106 120.300 0.039 0.000 2.376 491 Y HA 0.411 4.962 4.550 0.002 0.000 0.326 491 Y C -0.170 175.757 175.900 0.046 0.000 0.970 491 Y CA -2.233 55.898 58.100 0.052 0.000 1.248 491 Y CB 0.469 38.979 38.460 0.082 0.000 1.117 491 Y HN 0.213 nan 8.280 nan 0.000 0.476 492 D N 0.750 121.241 120.400 0.152 0.000 2.398 492 D HA 0.357 4.998 4.640 0.002 0.000 0.247 492 D C 1.269 177.646 176.300 0.128 0.000 1.227 492 D CA -0.184 53.883 54.000 0.112 0.000 0.980 492 D CB 0.959 41.803 40.800 0.074 0.000 1.106 492 D HN 0.453 nan 8.370 nan 0.000 0.493 493 A N 0.056 122.941 122.820 0.108 0.000 1.908 493 A HA -0.189 4.132 4.320 0.002 0.000 0.218 493 A C 2.113 179.776 177.584 0.131 0.000 1.181 493 A CA 2.176 54.284 52.037 0.117 0.000 0.627 493 A CB -1.477 17.588 19.000 0.109 0.000 0.818 493 A HN 0.691 nan 8.150 nan 0.000 0.445 494 T N -0.298 114.326 114.554 0.117 0.000 2.788 494 T HA -0.146 4.206 4.350 0.002 0.000 0.268 494 T C 1.999 176.776 174.700 0.127 0.000 1.044 494 T CA 1.479 63.651 62.100 0.119 0.000 1.139 494 T CB -0.208 68.715 68.868 0.092 0.000 0.867 494 T HN 0.417 nan 8.240 nan 0.000 0.454 495 Q N 0.947 120.824 119.800 0.129 0.000 2.172 495 Q HA 0.037 4.378 4.340 0.002 0.000 0.200 495 Q C 2.402 178.483 176.000 0.135 0.000 0.964 495 Q CA 1.090 56.978 55.803 0.142 0.000 0.855 495 Q CB -0.237 28.617 28.738 0.193 0.000 0.918 495 Q HN 0.655 nan 8.270 nan 0.000 0.444 496 Q N -0.759 119.124 119.800 0.139 0.000 2.119 496 Q HA -0.110 4.231 4.340 0.002 0.000 0.201 496 Q C 2.332 178.409 176.000 0.128 0.000 0.972 496 Q CA 1.272 57.140 55.803 0.109 0.000 0.847 496 Q CB -0.052 28.744 28.738 0.096 0.000 0.903 496 Q HN 0.353 nan 8.270 nan 0.000 0.433 497 c N 0.794 119.499 118.600 0.175 0.000 2.432 497 c HA -0.111 4.460 4.570 0.002 0.000 0.277 497 c C 2.500 176.712 174.090 0.203 0.000 1.249 497 c CA 0.788 57.269 56.329 0.253 0.000 1.725 497 c CB -1.150 41.529 42.510 0.281 0.000 2.028 497 c HN 0.598 nan 8.230 nan 0.000 0.477 498 N N 1.108 119.900 118.700 0.154 0.000 2.037 498 N HA -0.126 4.615 4.740 0.002 0.000 0.196 498 N C 1.438 176.960 175.510 0.018 0.000 1.034 498 N CA 1.754 54.866 53.050 0.103 0.000 0.861 498 N CB -0.485 38.045 38.487 0.072 0.000 1.039 498 N HN 0.519 nan 8.380 nan 0.000 0.427 499 L N -0.452 120.764 121.223 -0.012 0.000 2.313 499 L HA -0.014 4.328 4.340 0.002 0.000 0.214 499 L C 1.904 178.708 176.870 -0.109 0.000 1.119 499 L CA 0.857 55.653 54.840 -0.074 0.000 0.809 499 L CB -0.284 41.755 42.059 -0.033 0.000 0.933 499 L HN 0.163 nan 8.230 nan 0.000 0.449 500 T N -1.194 113.253 114.554 -0.178 0.000 2.983 500 T HA 0.060 4.412 4.350 0.002 0.000 0.250 500 T C 1.227 175.486 174.700 -0.735 0.000 1.037 500 T CA 1.011 62.807 62.100 -0.507 0.000 1.142 500 T CB 0.003 68.415 68.868 -0.760 0.000 0.876 500 T HN 0.111 nan 8.240 nan 0.000 0.455 501 F N 0.654 120.464 119.950 -0.233 0.000 2.711 501 F HA 0.553 5.081 4.527 0.002 0.000 0.296 501 F C 1.339 177.009 175.800 -0.217 0.000 1.096 501 F CA 0.038 57.774 58.000 -0.439 0.000 1.280 501 F CB 0.673 39.003 39.000 -1.116 0.000 1.060 501 F HN 0.335 nan 8.300 nan 0.000 0.608 502 G N 0.244 109.118 108.800 0.124 0.000 2.326 502 G HA2 0.093 4.055 3.960 0.002 0.000 0.413 502 G HA3 0.093 4.055 3.960 0.002 0.000 0.413 502 G C -2.538 172.502 174.900 0.233 0.000 1.444 502 G CA -0.672 44.542 45.100 0.189 0.000 1.002 502 G HN -0.258 nan 8.290 nan 0.000 0.649 503 P HA -0.053 nan 4.420 nan 0.000 0.225 503 P C 1.197 178.559 177.300 0.103 0.000 1.148 503 P CA 1.582 64.737 63.100 0.092 0.000 0.779 503 P CB 0.023 31.744 31.700 0.036 0.000 0.780 504 E N -1.274 119.001 120.200 0.125 0.000 2.347 504 E HA -0.126 4.225 4.350 0.002 0.000 0.196 504 E C 0.014 176.571 176.600 -0.071 0.000 1.008 504 E CA 0.467 56.869 56.400 0.004 0.000 0.852 504 E CB -0.659 29.004 29.700 -0.060 0.000 0.783 504 E HN 0.326 nan 8.360 nan 0.000 0.505 505 Y N 1.803 122.134 120.300 0.052 0.000 2.328 505 Y HA 0.224 4.775 4.550 0.001 0.000 0.337 505 Y C 0.631 176.573 175.900 0.070 0.000 1.008 505 Y CA -0.756 57.380 58.100 0.060 0.000 1.129 505 Y CB 1.487 40.011 38.460 0.106 0.000 1.185 505 Y HN 0.009 nan 8.280 nan 0.000 0.476 506 S N 0.893 116.692 115.700 0.164 0.000 2.776 506 S HA 0.698 5.170 4.470 0.002 0.000 0.306 506 S C -0.690 174.003 174.600 0.156 0.000 1.114 506 S CA -0.986 57.294 58.200 0.134 0.000 0.973 506 S CB 0.847 64.090 63.200 0.072 0.000 1.250 506 S HN 0.274 nan 8.310 nan 0.000 0.549 507 V N 0.911 120.900 119.914 0.126 0.000 2.555 507 V HA 0.202 4.324 4.120 0.002 0.000 0.286 507 V C 0.750 176.914 176.094 0.116 0.000 1.044 507 V CA -0.934 61.448 62.300 0.136 0.000 1.026 507 V CB 0.410 32.302 31.823 0.115 0.000 0.981 507 V HN 1.025 nan 8.190 nan 0.000 0.480 508 c N 8.438 127.127 118.600 0.148 0.000 2.651 508 c HA 0.213 4.784 4.570 0.002 0.000 0.410 508 c C -0.093 174.031 174.090 0.057 0.000 1.372 508 c CA -1.008 55.387 56.329 0.110 0.000 1.707 508 c CB 0.031 42.644 42.510 0.172 0.000 2.501 508 c HN 0.870 nan 8.230 nan 0.000 0.598 509 P HA -0.059 nan 4.420 nan 0.000 0.215 509 P C 1.377 178.671 177.300 -0.010 0.000 1.163 509 P CA 2.211 65.314 63.100 0.004 0.000 0.894 509 P CB 0.026 31.719 31.700 -0.012 0.000 0.791 510 G N -2.742 106.031 108.800 -0.045 0.000 2.719 510 G HA2 0.062 4.023 3.960 0.002 0.000 0.211 510 G HA3 0.062 4.023 3.960 0.002 0.000 0.211 510 G C 0.561 175.419 174.900 -0.070 0.000 1.140 510 G CA 0.016 45.079 45.100 -0.060 0.000 0.790 510 G HN 0.066 nan 8.290 nan 0.000 0.529 511 M N 1.653 121.199 119.600 -0.090 0.000 2.243 511 M HA 0.217 4.699 4.480 0.002 0.000 0.341 511 M C -0.331 175.989 176.300 0.033 0.000 1.130 511 M CA -1.031 54.217 55.300 -0.088 0.000 1.162 511 M CB 0.776 33.261 32.600 -0.192 0.000 1.497 511 M HN -0.027 nan 8.290 nan 0.000 0.456 512 D N 1.932 122.364 120.400 0.052 0.000 2.371 512 D HA 0.097 4.738 4.640 0.002 0.000 0.256 512 D C 0.819 177.196 176.300 0.129 0.000 1.193 512 D CA -0.056 53.990 54.000 0.077 0.000 0.881 512 D CB 1.143 41.980 40.800 0.063 0.000 1.143 512 D HN 0.345 nan 8.370 nan 0.000 0.473 513 V N 3.754 123.735 119.914 0.111 0.000 2.379 513 V HA -0.229 3.892 4.120 0.002 0.000 0.245 513 V C 2.464 178.622 176.094 0.108 0.000 1.044 513 V CA 1.037 63.412 62.300 0.125 0.000 1.036 513 V CB -0.361 31.523 31.823 0.102 0.000 0.664 513 V HN 0.725 nan 8.190 nan 0.000 0.453 514 c N 0.341 118.991 118.600 0.084 0.000 2.448 514 c HA 0.170 4.742 4.570 0.002 0.000 0.280 514 c C 2.955 177.085 174.090 0.067 0.000 1.398 514 c CA 0.442 56.812 56.329 0.068 0.000 1.774 514 c CB -1.255 41.287 42.510 0.054 0.000 1.888 514 c HN 0.612 nan 8.230 nan 0.000 0.519 515 A N 0.218 123.086 122.820 0.081 0.000 1.850 515 A HA 0.159 4.480 4.320 0.002 0.000 0.212 515 A C 1.127 178.763 177.584 0.086 0.000 1.208 515 A CA 0.934 53.018 52.037 0.078 0.000 0.609 515 A CB 0.027 19.079 19.000 0.087 0.000 0.860 515 A HN 0.596 nan 8.150 nan 0.000 0.448 516 R N -1.364 119.220 120.500 0.141 0.000 2.548 516 R HA 0.433 4.775 4.340 0.002 0.000 0.280 516 R C -1.968 174.433 176.300 0.168 0.000 1.061 516 R CA -0.730 55.436 56.100 0.111 0.000 0.915 516 R CB 1.829 32.196 30.300 0.112 0.000 1.210 516 R HN 0.307 nan 8.270 nan 0.000 0.442 517 L N 3.434 124.699 121.223 0.070 0.000 2.315 517 L HA 0.351 4.692 4.340 0.002 0.000 0.283 517 L C -1.377 175.516 176.870 0.038 0.000 1.089 517 L CA 0.227 55.143 54.840 0.126 0.000 0.833 517 L CB 0.218 42.360 42.059 0.138 0.000 1.170 517 L HN 0.473 nan 8.230 nan 0.000 0.442 518 W N 4.568 125.918 121.300 0.084 0.000 2.520 518 W HA 0.576 5.237 4.660 0.003 0.000 0.323 518 W C -0.694 175.862 176.519 0.062 0.000 1.062 518 W CA -0.350 57.027 57.345 0.053 0.000 1.215 518 W CB 1.673 31.145 29.460 0.020 0.000 1.340 518 W HN 0.425 nan 8.180 nan 0.000 0.516 519 c N 3.250 121.981 118.600 0.218 0.000 2.340 519 c HA 0.845 5.416 4.570 0.002 0.000 0.323 519 c C 0.462 174.679 174.090 0.212 0.000 1.260 519 c CA -0.780 55.664 56.329 0.191 0.000 1.464 519 c CB -0.277 42.337 42.510 0.174 0.000 2.156 519 c HN 0.711 nan 8.230 nan 0.000 0.476 520 A N 2.615 125.552 122.820 0.194 0.000 2.303 520 A HA 0.820 5.142 4.320 0.002 0.000 0.317 520 A C -0.656 176.902 177.584 -0.044 0.000 1.149 520 A CA -0.408 51.685 52.037 0.093 0.000 0.822 520 A CB 0.979 20.009 19.000 0.049 0.000 1.131 520 A HN 0.964 nan 8.150 nan 0.000 0.493 521 V N 3.118 122.917 119.914 -0.192 0.000 2.638 521 V HA 0.576 4.698 4.120 0.002 0.000 0.306 521 V C -1.036 174.941 176.094 -0.196 0.000 1.052 521 V CA -0.427 61.650 62.300 -0.372 0.000 0.885 521 V CB 1.987 33.307 31.823 -0.837 0.000 0.999 521 V HN 0.738 nan 8.190 nan 0.000 0.424 522 V N 7.679 127.501 119.914 -0.154 0.000 2.398 522 V HA 0.650 4.771 4.120 0.002 0.000 0.286 522 V C -0.061 175.979 176.094 -0.091 0.000 1.026 522 V CA -0.584 61.658 62.300 -0.097 0.000 0.868 522 V CB 1.639 33.422 31.823 -0.067 0.000 0.982 522 V HN 0.876 nan 8.190 nan 0.000 0.443 523 R N 4.331 124.788 120.500 -0.072 0.000 2.502 523 R HA 0.478 4.819 4.340 0.002 0.000 0.298 523 R C -0.198 176.077 176.300 -0.042 0.000 1.018 523 R CA -0.627 55.439 56.100 -0.057 0.000 0.899 523 R CB 1.843 32.109 30.300 -0.057 0.000 1.181 523 R HN 0.800 nan 8.270 nan 0.000 0.444 524 Q N 0.247 120.025 119.800 -0.036 0.000 2.146 524 Q HA -0.237 4.104 4.340 0.002 0.000 0.412 524 Q C 0.687 176.670 176.000 -0.027 0.000 0.668 524 Q CA 2.132 57.918 55.803 -0.028 0.000 0.931 524 Q CB -1.432 27.291 28.738 -0.024 0.000 2.824 524 Q HN 0.901 nan 8.270 nan 0.000 0.873 525 G N 1.689 110.475 108.800 -0.025 0.000 4.294 525 G HA2 0.381 4.342 3.960 0.002 0.000 0.301 525 G HA3 0.381 4.342 3.960 0.002 0.000 0.301 525 G C -0.205 174.680 174.900 -0.025 0.000 1.321 525 G CA 0.293 45.378 45.100 -0.024 0.000 1.190 525 G HN 0.245 nan 8.290 nan 0.000 0.600 526 Q N 0.402 120.184 119.800 -0.030 0.000 2.281 526 Q HA 0.452 4.794 4.340 0.002 0.000 0.263 526 Q C -1.779 174.199 176.000 -0.038 0.000 0.989 526 Q CA -0.666 55.119 55.803 -0.030 0.000 0.852 526 Q CB 2.173 30.895 28.738 -0.027 0.000 1.337 526 Q HN 0.287 nan 8.270 nan 0.000 0.418 527 M N 4.550 124.128 119.600 -0.036 0.000 2.190 527 M HA 0.469 4.950 4.480 0.002 0.000 0.312 527 M C -1.751 174.533 176.300 -0.027 0.000 0.990 527 M CA -0.708 54.568 55.300 -0.040 0.000 0.927 527 M CB 1.564 34.141 32.600 -0.037 0.000 1.571 527 M HN 0.397 nan 8.290 nan 0.000 0.427 528 V N 4.547 124.445 119.914 -0.026 0.000 2.370 528 V HA 0.415 4.536 4.120 0.002 0.000 0.283 528 V C -0.561 175.561 176.094 0.046 0.000 1.023 528 V CA -0.672 61.634 62.300 0.009 0.000 0.857 528 V CB 1.273 33.104 31.823 0.013 0.000 0.985 528 V HN 0.930 nan 8.190 nan 0.000 0.443 529 c N 6.488 125.144 118.600 0.093 0.000 2.329 529 c HA 0.722 5.293 4.570 0.002 0.000 0.329 529 c C 0.067 174.307 174.090 0.249 0.000 1.275 529 c CA -0.666 55.776 56.329 0.189 0.000 1.726 529 c CB 0.291 42.929 42.510 0.213 0.000 2.291 529 c HN 0.757 nan 8.230 nan 0.000 0.514 530 L N 2.373 123.602 121.223 0.011 0.000 2.333 530 L HA 0.805 5.146 4.340 0.002 0.000 0.269 530 L C 0.147 176.737 176.870 -0.466 0.000 1.010 530 L CA 0.010 54.657 54.840 -0.323 0.000 0.818 530 L CB 2.171 43.730 42.059 -0.833 0.000 1.306 530 L HN 0.637 nan 8.230 nan 0.000 0.430 531 T N -0.248 113.988 114.554 -0.531 0.000 2.900 531 T HA 0.334 4.685 4.350 0.002 0.000 0.303 531 T C -0.089 174.470 174.700 -0.235 0.000 1.142 531 T CA -0.636 61.156 62.100 -0.512 0.000 1.007 531 T CB 1.426 69.498 68.868 -1.327 0.000 1.156 531 T HN 0.481 nan 8.240 nan 0.000 0.490 532 K N 2.066 122.356 120.400 -0.185 0.000 2.437 532 K HA 0.213 4.534 4.320 0.002 0.000 0.198 532 K C 0.492 176.937 176.600 -0.257 0.000 1.024 532 K CA -0.080 56.054 56.287 -0.254 0.000 1.148 532 K CB 0.032 32.252 32.500 -0.468 0.000 0.860 532 K HN 0.740 nan 8.250 nan 0.000 0.515 533 K N 0.177 120.397 120.400 -0.300 0.000 3.209 533 K HA -0.198 4.123 4.320 0.002 0.000 0.289 533 K C -0.466 176.020 176.600 -0.189 0.000 1.191 533 K CA 0.443 56.579 56.287 -0.251 0.000 0.851 533 K CB -1.366 31.021 32.500 -0.189 0.000 1.242 533 K HN 0.012 nan 8.250 nan 0.000 0.480 534 L N 0.493 121.619 121.223 -0.161 0.000 2.334 534 L HA 0.490 4.831 4.340 0.002 0.000 0.273 534 L C -1.865 174.986 176.870 -0.032 0.000 1.013 534 L CA -2.054 52.722 54.840 -0.107 0.000 0.816 534 L CB 0.944 42.977 42.059 -0.042 0.000 1.278 534 L HN -0.166 nan 8.230 nan 0.000 0.431 535 P HA 0.214 nan 4.420 nan 0.000 0.274 535 P C -1.154 176.175 177.300 0.048 0.000 1.256 535 P CA -0.582 62.532 63.100 0.022 0.000 0.795 535 P CB 0.616 32.328 31.700 0.019 0.000 1.038 536 A N 1.144 124.001 122.820 0.061 0.000 2.407 536 A HA 0.201 4.523 4.320 0.002 0.000 0.248 536 A C 0.454 178.067 177.584 0.048 0.000 1.082 536 A CA -0.387 51.685 52.037 0.059 0.000 0.785 536 A CB -0.202 18.843 19.000 0.075 0.000 1.020 536 A HN 0.422 nan 8.150 nan 0.000 0.489 537 V N 1.980 121.913 119.914 0.031 0.000 3.139 537 V HA 0.024 4.146 4.120 0.002 0.000 0.307 537 V C 0.710 176.830 176.094 0.044 0.000 1.095 537 V CA -0.106 62.212 62.300 0.030 0.000 1.160 537 V CB 0.585 32.412 31.823 0.007 0.000 1.003 537 V HN 0.927 nan 8.190 nan 0.000 0.489 538 E N 3.337 123.559 120.200 0.037 0.000 2.417 538 E HA 0.237 4.589 4.350 0.002 0.000 0.261 538 E C 0.951 177.576 176.600 0.041 0.000 1.000 538 E CA 1.059 57.481 56.400 0.038 0.000 0.919 538 E CB 0.575 30.292 29.700 0.029 0.000 0.955 538 E HN 1.103 nan 8.360 nan 0.000 0.455 539 G N 3.288 112.112 108.800 0.041 0.000 2.157 539 G HA2 -0.253 3.708 3.960 0.002 0.000 0.239 539 G HA3 -0.253 3.708 3.960 0.002 0.000 0.239 539 G C 0.407 175.333 174.900 0.044 0.000 0.982 539 G CA 0.218 45.341 45.100 0.039 0.000 0.650 539 G HN 0.477 nan 8.290 nan 0.000 0.527 540 T N 4.034 118.619 114.554 0.052 0.000 2.817 540 T HA 0.443 4.795 4.350 0.002 0.000 0.295 540 T C -1.836 172.894 174.700 0.050 0.000 0.958 540 T CA -0.196 61.939 62.100 0.059 0.000 1.157 540 T CB 1.486 70.395 68.868 0.069 0.000 0.898 540 T HN 0.243 nan 8.240 nan 0.000 0.536 541 P HA 0.085 nan 4.420 nan 0.000 0.263 541 P C 0.630 177.956 177.300 0.044 0.000 1.195 541 P CA -0.238 62.885 63.100 0.038 0.000 0.762 541 P CB 0.268 31.988 31.700 0.033 0.000 0.799 542 c N 2.046 120.670 118.600 0.040 0.000 3.123 542 c HA 0.573 5.144 4.570 0.002 0.000 0.399 542 c C 1.205 175.316 174.090 0.034 0.000 1.320 542 c CA 0.611 56.966 56.329 0.042 0.000 1.949 542 c CB -0.074 42.462 42.510 0.044 0.000 2.692 542 c HN 0.524 nan 8.230 nan 0.000 0.623 543 G N 0.374 109.191 108.800 0.028 0.000 3.247 543 G HA2 0.374 4.335 3.960 0.002 0.000 0.226 543 G HA3 0.374 4.335 3.960 0.002 0.000 0.226 543 G C 0.386 175.298 174.900 0.020 0.000 1.220 543 G CA 0.120 45.234 45.100 0.023 0.000 0.875 543 G HN 0.178 nan 8.290 nan 0.000 0.606 544 K N -0.875 119.534 120.400 0.016 0.000 1.973 544 K HA 0.030 4.352 4.320 0.002 0.000 0.212 544 K C 1.500 178.108 176.600 0.013 0.000 1.047 544 K CA 1.628 57.923 56.287 0.013 0.000 0.937 544 K CB -0.588 31.918 32.500 0.011 0.000 0.721 544 K HN 0.442 nan 8.250 nan 0.000 0.440 545 G N 1.000 109.808 108.800 0.013 0.000 4.144 545 G HA2 0.239 4.201 3.960 0.002 0.000 0.297 545 G HA3 0.239 4.201 3.960 0.002 0.000 0.297 545 G C -0.756 174.153 174.900 0.015 0.000 1.090 545 G CA -0.508 44.600 45.100 0.013 0.000 0.870 545 G HN 0.117 nan 8.290 nan 0.000 0.532 546 R N 0.417 120.928 120.500 0.018 0.000 2.514 546 R HA 0.715 5.056 4.340 0.002 0.000 0.301 546 R C -0.468 175.847 176.300 0.025 0.000 0.962 546 R CA -0.646 55.467 56.100 0.021 0.000 0.882 546 R CB 2.067 32.379 30.300 0.021 0.000 1.143 546 R HN 0.383 nan 8.270 nan 0.000 0.452 547 I N -2.296 118.290 120.570 0.026 0.000 2.828 547 I HA 0.461 4.632 4.170 0.002 0.000 0.302 547 I C -0.608 175.529 176.117 0.033 0.000 1.101 547 I CA -1.203 60.115 61.300 0.030 0.000 1.031 547 I CB 2.099 40.115 38.000 0.028 0.000 1.231 547 I HN 0.491 nan 8.210 nan 0.000 0.427 548 c N 5.344 123.967 118.600 0.039 0.000 2.657 548 c HA 0.511 5.083 4.570 0.002 0.000 0.404 548 c C 0.201 174.314 174.090 0.038 0.000 1.369 548 c CA 0.045 56.399 56.329 0.041 0.000 1.665 548 c CB -1.514 41.025 42.510 0.048 0.000 2.453 548 c HN 0.501 nan 8.230 nan 0.000 0.599 549 L N 3.701 124.945 121.223 0.035 0.000 2.464 549 L HA 0.351 4.692 4.340 0.002 0.000 0.266 549 L C 0.632 177.522 176.870 0.033 0.000 0.965 549 L CA -0.142 54.718 54.840 0.033 0.000 0.833 549 L CB 1.506 43.582 42.059 0.029 0.000 1.296 549 L HN 0.868 nan 8.230 nan 0.000 0.405 550 Q N 2.368 122.189 119.800 0.036 0.000 2.223 550 Q HA -0.276 4.065 4.340 0.002 0.000 0.150 550 Q C 0.795 176.815 176.000 0.033 0.000 0.715 550 Q CA 1.734 57.559 55.803 0.036 0.000 1.376 550 Q CB -0.712 28.046 28.738 0.034 0.000 1.373 550 Q HN 1.165 nan 8.270 nan 0.000 0.940 551 G N -0.947 107.874 108.800 0.034 0.000 2.870 551 G HA2 -0.027 3.934 3.960 0.002 0.000 0.216 551 G HA3 -0.027 3.934 3.960 0.002 0.000 0.216 551 G C -0.295 174.626 174.900 0.035 0.000 0.973 551 G CA 0.028 45.148 45.100 0.033 0.000 0.807 551 G HN 0.134 nan 8.290 nan 0.000 0.573 552 K N -0.661 119.759 120.400 0.033 0.000 2.509 552 K HA 0.575 4.896 4.320 0.002 0.000 0.266 552 K C -0.628 175.991 176.600 0.032 0.000 0.987 552 K CA -0.756 55.550 56.287 0.032 0.000 0.868 552 K CB 2.200 34.717 32.500 0.027 0.000 1.421 552 K HN 0.067 nan 8.250 nan 0.000 0.444 553 c N 2.318 120.936 118.600 0.031 0.000 2.627 553 c HA 0.298 4.869 4.570 0.002 0.000 0.404 553 c C 0.158 174.262 174.090 0.024 0.000 1.340 553 c CA -0.606 55.741 56.329 0.029 0.000 1.758 553 c CB -1.022 41.505 42.510 0.028 0.000 2.501 553 c HN 0.283 nan 8.230 nan 0.000 0.588 554 V N 4.810 124.738 119.914 0.024 0.000 2.604 554 V HA 0.349 4.470 4.120 0.002 0.000 0.305 554 V C 0.004 176.109 176.094 0.019 0.000 1.043 554 V CA -0.633 61.679 62.300 0.021 0.000 0.888 554 V CB 1.724 33.559 31.823 0.021 0.000 0.995 554 V HN 0.721 nan 8.190 nan 0.000 0.429 555 D N 0.000 120.410 120.400 0.016 0.000 6.856 555 D HA 0.000 4.641 4.640 0.002 0.000 0.175 555 D CA 0.000 54.009 54.000 0.015 0.000 0.868 555 D CB 0.000 40.808 40.800 0.013 0.000 0.688 555 D HN 0.000 nan 8.370 nan 0.000 0.683