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 3k65_1_B DATA FIRST_RESID 279 DATA SEQUENCE TFFNPRTFGS GEADcGLRPL FEKKSLEDKT ERELLESYID GRIVEGSDAE DATA SEQUENCE IGMSPWQVML FRKSPQELLc GASLISDRWV LTAAHcLLYP PWDKNFTEND DATA SEQUENCE LLVRIGKHSR TRYERNIEKI SMLEKIYIHP RYNWRENLDR DIALMKLKKP DATA SEQUENCE VAFSDYIHPV cLPDRETAAS LLQAGYKGRV TGWXXXXXXX XXXXXXXQPS DATA SEQUENCE VLQVVNLPIV ERPVcKDSTR IRITDNMFcA GYKPDXXXXX XXXXGDAGGP DATA SEQUENCE FVMKSPFNNR WYQMGIVSWG XXCDRDGKYG FYTHVFRLKK WIQKVIDQF 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 279 T HA 0.000 nan 4.350 nan 0.000 0.228 279 T C 0.000 174.709 174.700 0.015 0.000 1.109 279 T CA 0.000 62.146 62.100 0.076 0.000 1.349 279 T CB 0.000 68.934 68.868 0.110 0.000 0.612 280 F N 1.245 121.078 119.950 -0.195 0.000 2.335 280 F HA 0.514 5.037 4.527 -0.006 0.000 0.296 280 F C -0.174 175.267 175.800 -0.598 0.000 1.091 280 F CA -0.037 57.710 58.000 -0.422 0.000 1.399 280 F CB 0.166 38.809 39.000 -0.596 0.000 1.067 280 F HN 0.559 nan 8.300 nan 0.000 0.520 281 F N 0.379 120.242 119.950 -0.146 0.000 2.450 281 F HA 0.280 4.805 4.527 -0.003 0.000 0.328 281 F C 0.332 176.048 175.800 -0.139 0.000 1.068 281 F CA -1.185 56.624 58.000 -0.317 0.000 1.007 281 F CB 0.229 38.693 39.000 -0.893 0.000 1.251 281 F HN -0.303 nan 8.300 nan 0.000 0.492 282 N N 2.355 121.142 118.700 0.145 0.000 2.414 282 N HA 0.236 4.973 4.740 -0.005 0.000 0.256 282 N C -2.161 173.492 175.510 0.239 0.000 1.029 282 N CA -1.948 51.180 53.050 0.131 0.000 0.948 282 N CB 1.604 40.131 38.487 0.067 0.000 1.102 282 N HN 0.144 nan 8.380 nan 0.000 0.496 283 P HA -0.127 nan 4.420 nan 0.000 0.220 283 P C 1.206 178.625 177.300 0.198 0.000 1.144 283 P CA 1.002 64.253 63.100 0.251 0.000 0.800 283 P CB 0.273 32.085 31.700 0.186 0.000 0.772 284 R N -0.363 120.230 120.500 0.154 0.000 2.096 284 R HA -0.099 4.238 4.340 -0.005 0.000 0.235 284 R C 1.680 178.073 176.300 0.155 0.000 1.127 284 R CA 2.169 58.343 56.100 0.123 0.000 0.968 284 R CB -0.362 29.989 30.300 0.086 0.000 0.861 284 R HN 0.290 nan 8.270 nan 0.000 0.440 285 T N -3.392 111.286 114.554 0.206 0.000 2.999 285 T HA 0.028 4.375 4.350 -0.005 0.000 0.247 285 T C 1.397 176.361 174.700 0.441 0.000 1.012 285 T CA -0.198 62.066 62.100 0.273 0.000 1.048 285 T CB -0.228 68.763 68.868 0.206 0.000 1.020 285 T HN 0.122 nan 8.240 nan 0.000 0.478 286 F N 3.119 123.180 119.950 0.185 0.000 2.293 286 F HA 0.434 4.959 4.527 -0.004 0.000 0.297 286 F C 1.399 177.366 175.800 0.277 0.000 1.089 286 F CA 0.668 58.758 58.000 0.149 0.000 1.377 286 F CB -0.461 38.559 39.000 0.034 0.000 1.051 286 F HN 0.590 nan 8.300 nan 0.000 0.511 287 G N -0.127 108.812 108.800 0.232 0.000 2.660 287 G HA2 -0.075 3.882 3.960 -0.005 0.000 0.247 287 G HA3 -0.075 3.882 3.960 -0.005 0.000 0.247 287 G C -0.444 174.525 174.900 0.115 0.000 1.328 287 G CA -0.423 44.730 45.100 0.088 0.000 0.884 287 G HN 0.820 nan 8.290 nan 0.000 0.531 288 S N -0.781 114.961 115.700 0.069 0.000 2.672 288 S HA 0.832 5.299 4.470 -0.005 0.000 0.276 288 S C 1.308 176.063 174.600 0.258 0.000 1.207 288 S CA 0.895 59.185 58.200 0.149 0.000 1.002 288 S CB 1.734 64.984 63.200 0.083 0.000 0.998 288 S HN 2.902 nan 8.310 nan 0.000 0.542 289 G N 0.592 109.590 108.800 0.330 0.000 2.428 289 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.199 289 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.199 289 G C 0.734 175.767 174.900 0.222 0.000 1.005 289 G CA 0.373 45.654 45.100 0.303 0.000 0.671 289 G HN 0.767 nan 8.290 nan 0.000 0.485 290 E N 1.004 121.426 120.200 0.370 0.000 2.038 290 E HA -0.016 4.331 4.350 -0.005 0.000 0.195 290 E C 2.784 179.527 176.600 0.239 0.000 1.000 290 E CA 2.148 58.781 56.400 0.389 0.000 0.803 290 E CB -0.344 29.651 29.700 0.492 0.000 0.750 290 E HN 0.843 nan 8.360 nan 0.000 0.448 291 A N 0.628 123.578 122.820 0.216 0.000 1.948 291 A HA -0.230 4.087 4.320 -0.005 0.000 0.220 291 A C 1.808 179.483 177.584 0.152 0.000 1.177 291 A CA 2.100 54.236 52.037 0.166 0.000 0.636 291 A CB -0.394 18.698 19.000 0.154 0.000 0.815 291 A HN 0.382 nan 8.150 nan 0.000 0.449 292 D N -1.319 119.181 120.400 0.167 0.000 2.424 292 D HA 0.145 4.782 4.640 -0.005 0.000 0.220 292 D C 0.582 177.036 176.300 0.257 0.000 1.150 292 D CA 0.114 54.232 54.000 0.198 0.000 0.831 292 D CB -0.387 40.554 40.800 0.236 0.000 0.981 292 D HN 0.587 nan 8.370 nan 0.000 0.500 293 c N -1.494 117.194 118.600 0.147 0.000 2.727 293 c HA 0.615 5.182 4.570 -0.005 0.000 0.401 293 c C 2.033 176.186 174.090 0.105 0.000 1.294 293 c CA 0.186 56.576 56.329 0.102 0.000 2.134 293 c CB 0.159 42.692 42.510 0.038 0.000 2.724 293 c HN 0.546 nan 8.230 nan 0.000 0.677 294 G N 1.798 110.670 108.800 0.120 0.000 2.196 294 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.268 294 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.268 294 G C -0.219 174.882 174.900 0.334 0.000 0.975 294 G CA 0.635 45.786 45.100 0.086 0.000 0.648 294 G HN 1.013 nan 8.290 nan 0.000 0.538 295 L N 0.993 122.386 121.223 0.283 0.000 2.295 295 L HA 0.462 4.799 4.340 -0.005 0.000 0.281 295 L C 0.808 177.646 176.870 -0.053 0.000 1.018 295 L CA -0.926 54.014 54.840 0.166 0.000 0.841 295 L CB 1.187 43.298 42.059 0.086 0.000 1.218 295 L HN 0.078 nan 8.230 nan 0.000 0.424 296 R N 3.691 124.255 120.500 0.108 0.000 2.401 296 R HA 0.105 4.442 4.340 -0.005 0.000 0.299 296 R C -1.573 174.672 176.300 -0.092 0.000 1.064 296 R CA -1.503 54.572 56.100 -0.042 0.000 1.000 296 R CB 0.500 30.846 30.300 0.076 0.000 0.973 296 R HN 0.300 nan 8.270 nan 0.000 0.438 297 P HA -0.182 nan 4.420 nan 0.000 0.216 297 P C 0.576 177.770 177.300 -0.177 0.000 1.150 297 P CA 1.128 64.117 63.100 -0.185 0.000 0.843 297 P CB 0.243 31.825 31.700 -0.197 0.000 0.787 298 L N -3.764 117.337 121.223 -0.204 0.000 2.592 298 L HA 0.178 4.515 4.340 -0.005 0.000 0.227 298 L C 1.132 177.553 176.870 -0.749 0.000 1.127 298 L CA 1.090 55.668 54.840 -0.436 0.000 0.884 298 L CB -0.891 40.866 42.059 -0.505 0.000 1.065 298 L HN -0.067 nan 8.230 nan 0.000 0.457 299 F N -1.663 118.248 119.950 -0.065 0.000 1.939 299 F HA 0.134 4.657 4.527 -0.005 0.000 0.225 299 F C 2.048 177.859 175.800 0.018 0.000 1.213 299 F CA -0.258 57.737 58.000 -0.008 0.000 1.303 299 F CB -0.152 38.864 39.000 0.026 0.000 1.808 299 F HN -0.251 nan 8.300 nan 0.000 0.329 300 E N 1.056 121.419 120.200 0.272 0.000 2.085 300 E HA -0.150 4.197 4.350 -0.005 0.000 0.194 300 E C 1.743 178.388 176.600 0.075 0.000 0.994 300 E CA 1.203 57.702 56.400 0.165 0.000 0.801 300 E CB -0.172 29.637 29.700 0.182 0.000 0.743 300 E HN 0.056 nan 8.360 nan 0.000 0.453 301 K N 0.420 120.840 120.400 0.032 0.000 2.360 301 K HA -0.059 4.258 4.320 -0.005 0.000 0.201 301 K C 0.895 177.483 176.600 -0.020 0.000 1.046 301 K CA 0.894 57.176 56.287 -0.009 0.000 0.945 301 K CB 0.101 32.570 32.500 -0.052 0.000 0.750 301 K HN 0.127 nan 8.250 nan 0.000 0.464 302 K N -0.047 120.336 120.400 -0.028 0.000 2.438 302 K HA 0.140 4.457 4.320 -0.005 0.000 0.205 302 K C -0.270 176.320 176.600 -0.017 0.000 1.033 302 K CA -0.042 56.217 56.287 -0.046 0.000 1.089 302 K CB 0.693 33.129 32.500 -0.107 0.000 0.857 302 K HN -0.147 nan 8.250 nan 0.000 0.522 303 S N 1.043 116.753 115.700 0.017 0.000 3.641 303 S HA -0.153 4.314 4.470 -0.005 0.000 0.346 303 S C -0.226 174.402 174.600 0.046 0.000 1.074 303 S CA 0.590 58.809 58.200 0.033 0.000 1.026 303 S CB -1.439 61.771 63.200 0.016 0.000 0.908 303 S HN 0.331 nan 8.310 nan 0.000 0.479 304 L N 0.183 121.453 121.223 0.078 0.000 2.354 304 L HA 0.700 5.037 4.340 -0.005 0.000 0.269 304 L C 0.144 177.177 176.870 0.271 0.000 1.005 304 L CA -0.889 54.021 54.840 0.116 0.000 0.819 304 L CB 1.684 43.755 42.059 0.021 0.000 1.311 304 L HN -0.005 nan 8.230 nan 0.000 0.423 305 E N 0.334 120.687 120.200 0.255 0.000 2.212 305 E HA 0.299 4.646 4.350 -0.005 0.000 0.270 305 E C -1.138 175.639 176.600 0.295 0.000 0.956 305 E CA -0.662 55.889 56.400 0.251 0.000 0.825 305 E CB 1.505 31.284 29.700 0.131 0.000 1.167 305 E HN 0.553 nan 8.360 nan 0.000 0.400 306 D N 0.678 121.125 120.400 0.079 0.000 2.411 306 D HA 0.089 4.726 4.640 -0.005 0.000 0.251 306 D C 0.532 176.855 176.300 0.040 0.000 1.201 306 D CA -0.506 53.465 54.000 -0.049 0.000 0.996 306 D CB 0.753 41.231 40.800 -0.537 0.000 1.101 306 D HN 0.033 nan 8.370 nan 0.000 0.504 307 K N -0.746 119.677 120.400 0.039 0.000 2.209 307 K HA -0.079 4.238 4.320 -0.005 0.000 0.204 307 K C 1.606 178.223 176.600 0.030 0.000 1.048 307 K CA 1.669 57.980 56.287 0.040 0.000 0.940 307 K CB -0.635 31.886 32.500 0.035 0.000 0.729 307 K HN 0.781 nan 8.250 nan 0.000 0.451 308 T N -2.597 111.967 114.554 0.017 0.000 3.040 308 T HA 0.075 4.422 4.350 -0.005 0.000 0.266 308 T C 1.332 176.070 174.700 0.063 0.000 1.005 308 T CA -0.142 61.981 62.100 0.039 0.000 0.906 308 T CB 0.230 69.113 68.868 0.025 0.000 1.082 308 T HN 0.316 nan 8.240 nan 0.000 0.531 309 E N 2.549 122.794 120.200 0.075 0.000 2.265 309 E HA -0.242 4.105 4.350 -0.005 0.000 0.196 309 E C 2.125 178.755 176.600 0.051 0.000 0.996 309 E CA 0.898 57.369 56.400 0.120 0.000 0.832 309 E CB -0.541 29.282 29.700 0.206 0.000 0.756 309 E HN 0.730 nan 8.360 nan 0.000 0.491 310 R N 1.379 121.906 120.500 0.044 0.000 2.120 310 R HA -0.096 4.241 4.340 -0.005 0.000 0.234 310 R C 1.718 178.031 176.300 0.022 0.000 1.123 310 R CA 1.546 57.659 56.100 0.021 0.000 0.975 310 R CB -0.411 29.912 30.300 0.040 0.000 0.866 310 R HN 0.226 nan 8.270 nan 0.000 0.446 311 E N 0.921 121.166 120.200 0.075 0.000 2.204 311 E HA -0.129 4.218 4.350 -0.005 0.000 0.195 311 E C 1.397 177.992 176.600 -0.008 0.000 0.990 311 E CA 0.652 57.113 56.400 0.103 0.000 0.821 311 E CB -0.038 29.788 29.700 0.211 0.000 0.750 311 E HN 0.184 nan 8.360 nan 0.000 0.477 312 L N 0.145 121.360 121.223 -0.013 0.000 2.549 312 L HA -0.096 4.241 4.340 -0.005 0.000 0.229 312 L C 1.676 178.467 176.870 -0.132 0.000 1.158 312 L CA 1.353 56.159 54.840 -0.056 0.000 0.842 312 L CB -0.143 41.889 42.059 -0.045 0.000 0.952 312 L HN 0.167 nan 8.230 nan 0.000 0.452 313 L N -1.670 119.466 121.223 -0.145 0.000 2.781 313 L HA 0.263 4.600 4.340 -0.005 0.000 0.245 313 L C 0.912 177.654 176.870 -0.214 0.000 1.118 313 L CA 0.031 54.754 54.840 -0.195 0.000 0.918 313 L CB -0.080 41.878 42.059 -0.168 0.000 1.246 313 L HN 0.123 nan 8.230 nan 0.000 0.526 314 E N 0.423 120.476 120.200 -0.244 0.000 2.207 314 E HA 0.655 5.002 4.350 -0.005 0.000 0.270 314 E C -0.643 175.607 176.600 -0.584 0.000 0.927 314 E CA -0.516 55.664 56.400 -0.367 0.000 0.799 314 E CB 1.726 31.214 29.700 -0.353 0.000 1.172 314 E HN 0.057 nan 8.360 nan 0.000 0.404 315 S N 1.211 116.610 115.700 -0.502 0.000 2.474 315 S HA 0.538 5.005 4.470 -0.005 0.000 0.321 315 S C -1.136 173.225 174.600 -0.398 0.000 1.080 315 S CA -0.415 57.539 58.200 -0.409 0.000 1.106 315 S CB -0.144 62.952 63.200 -0.174 0.000 0.984 315 S HN 0.479 nan 8.310 nan 0.000 0.464 316 Y N 2.661 122.977 120.300 0.027 0.000 2.308 316 Y HA 0.465 5.012 4.550 -0.005 0.000 0.329 316 Y C 1.157 177.068 175.900 0.019 0.000 1.111 316 Y CA -1.294 56.813 58.100 0.013 0.000 1.179 316 Y CB 0.383 38.845 38.460 0.002 0.000 1.201 316 Y HN 0.653 nan 8.280 nan 0.000 0.483 317 I N -1.146 119.514 120.570 0.150 0.000 3.658 317 I HA 0.272 4.439 4.170 -0.005 0.000 0.328 317 I C 0.203 176.359 176.117 0.065 0.000 1.567 317 I CA -0.231 61.121 61.300 0.088 0.000 1.078 317 I CB 0.435 38.470 38.000 0.059 0.000 1.267 317 I HN 0.540 nan 8.210 nan 0.000 0.495 318 D N 1.134 121.576 120.400 0.070 0.000 2.339 318 D HA 0.092 4.729 4.640 -0.005 0.000 0.217 318 D C 1.480 177.781 176.300 0.002 0.000 1.050 318 D CA 0.605 54.623 54.000 0.029 0.000 0.856 318 D CB 0.489 41.300 40.800 0.019 0.000 0.922 318 D HN 0.540 nan 8.370 nan 0.000 0.518 319 G N 2.313 111.112 108.800 -0.001 0.000 2.148 319 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.254 319 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.254 319 G C 0.334 175.193 174.900 -0.067 0.000 0.981 319 G CA 0.154 45.232 45.100 -0.037 0.000 0.670 319 G HN 0.699 nan 8.290 nan 0.000 0.528 320 R N -0.763 119.698 120.500 -0.065 0.000 2.538 320 R HA 0.520 4.857 4.340 -0.005 0.000 0.282 320 R C 0.792 177.023 176.300 -0.116 0.000 1.009 320 R CA -0.050 55.996 56.100 -0.090 0.000 1.063 320 R CB 0.026 30.255 30.300 -0.119 0.000 0.945 320 R HN 1.136 nan 8.270 nan 0.000 0.414 321 I N 3.189 123.697 120.570 -0.103 0.000 2.668 321 I HA 0.078 4.245 4.170 -0.005 0.000 0.285 321 I C 0.519 176.573 176.117 -0.106 0.000 1.168 321 I CA -0.312 60.922 61.300 -0.110 0.000 1.424 321 I CB 0.740 38.695 38.000 -0.075 0.000 1.377 321 I HN 0.672 nan 8.210 nan 0.000 0.560 322 V N 5.684 125.518 119.914 -0.135 0.000 2.339 322 V HA 0.697 4.814 4.120 -0.005 0.000 0.261 322 V C 0.281 176.363 176.094 -0.020 0.000 1.058 322 V CA 0.622 62.880 62.300 -0.070 0.000 0.897 322 V CB 0.269 32.046 31.823 -0.076 0.000 1.052 322 V HN 1.466 nan 8.190 nan 0.000 0.480 323 E N 4.008 124.200 120.200 -0.012 0.000 2.336 323 E HA 0.756 5.103 4.350 -0.005 0.000 0.267 323 E C 0.202 176.803 176.600 0.000 0.000 0.906 323 E CA -0.605 55.793 56.400 -0.003 0.000 0.781 323 E CB 1.815 31.506 29.700 -0.014 0.000 1.261 323 E HN 1.271 nan 8.360 nan 0.000 0.436 324 G N 0.713 109.513 108.800 0.000 0.000 2.406 324 G HA2 0.456 4.413 3.960 -0.005 0.000 0.251 324 G HA3 0.456 4.413 3.960 -0.005 0.000 0.251 324 G C 0.403 175.288 174.900 -0.026 0.000 1.271 324 G CA 0.669 45.760 45.100 -0.015 0.000 0.859 324 G HN 1.229 nan 8.290 nan 0.000 0.540 325 S N 1.206 116.884 115.700 -0.037 0.000 2.638 325 S HA 0.499 4.966 4.470 -0.005 0.000 0.302 325 S C -0.715 173.854 174.600 -0.052 0.000 1.096 325 S CA -1.053 57.126 58.200 -0.035 0.000 0.953 325 S CB 2.010 65.194 63.200 -0.027 0.000 1.107 325 S HN 0.468 nan 8.310 nan 0.000 0.503 326 D N 1.660 122.038 120.400 -0.036 0.000 2.488 326 D HA 0.413 5.050 4.640 -0.005 0.000 0.238 326 D C 0.527 176.808 176.300 -0.032 0.000 1.138 326 D CA 0.421 54.397 54.000 -0.040 0.000 0.873 326 D CB 0.729 41.531 40.800 0.003 0.000 1.183 326 D HN 0.823 nan 8.370 nan 0.000 0.458 327 A N 2.825 125.609 122.820 -0.060 0.000 2.351 327 A HA 0.197 4.514 4.320 -0.005 0.000 0.257 327 A C 0.532 178.188 177.584 0.119 0.000 1.087 327 A CA -0.382 51.635 52.037 -0.034 0.000 0.798 327 A CB 0.432 19.366 19.000 -0.110 0.000 1.033 327 A HN 0.534 nan 8.150 nan 0.000 0.488 328 E N 0.223 120.466 120.200 0.071 0.000 2.349 328 E HA 0.317 4.664 4.350 -0.005 0.000 0.262 328 E C -0.584 176.106 176.600 0.151 0.000 1.088 328 E CA -0.327 56.151 56.400 0.131 0.000 0.899 328 E CB 0.872 30.670 29.700 0.163 0.000 1.044 328 E HN 0.560 nan 8.360 nan 0.000 0.420 329 I N 1.843 122.443 120.570 0.049 0.000 2.668 329 I HA -0.026 4.141 4.170 -0.005 0.000 0.285 329 I C 1.313 177.524 176.117 0.158 0.000 1.168 329 I CA 0.881 62.155 61.300 -0.044 0.000 1.424 329 I CB 0.028 37.942 38.000 -0.144 0.000 1.377 329 I HN 0.891 nan 8.210 nan 0.000 0.560 330 G N 5.156 114.057 108.800 0.168 0.000 2.148 330 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.254 330 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.254 330 G C 0.850 175.804 174.900 0.091 0.000 0.981 330 G CA 0.523 45.705 45.100 0.138 0.000 0.670 330 G HN 0.715 nan 8.290 nan 0.000 0.528 331 M N 0.081 119.663 119.600 -0.030 0.000 2.394 331 M HA 0.263 4.740 4.480 -0.005 0.000 0.264 331 M C 1.340 177.250 176.300 -0.650 0.000 1.073 331 M CA 1.927 56.977 55.300 -0.416 0.000 1.111 331 M CB 0.276 32.654 32.600 -0.371 0.000 1.401 331 M HN 0.407 nan 8.290 nan 0.000 0.448 332 S N 0.648 115.976 115.700 -0.620 0.000 2.359 332 S HA 0.337 4.804 4.470 -0.005 0.000 0.148 332 S C -1.977 172.054 174.600 -0.949 0.000 1.610 332 S CA -1.213 56.387 58.200 -1.000 0.000 1.274 332 S CB 0.567 63.426 63.200 -0.569 0.000 1.380 332 S HN 0.243 nan 8.310 nan 0.000 0.380 333 P HA -0.006 nan 4.420 nan 0.000 0.231 333 P C 0.601 177.757 177.300 -0.241 0.000 1.158 333 P CA 0.576 63.408 63.100 -0.446 0.000 0.763 333 P CB -0.336 31.182 31.700 -0.304 0.000 0.805 334 W N -1.137 120.181 121.300 0.030 0.000 3.278 334 W HA 0.467 5.123 4.660 -0.006 0.000 0.308 334 W C 0.551 177.113 176.519 0.072 0.000 1.253 334 W CA -0.791 56.580 57.345 0.043 0.000 1.759 334 W CB -1.407 28.069 29.460 0.027 0.000 1.093 334 W HN -0.168 nan 8.180 nan 0.000 0.648 335 Q N 2.035 121.879 119.800 0.073 0.000 2.311 335 Q HA 0.324 4.661 4.340 -0.005 0.000 0.272 335 Q C -0.753 175.383 176.000 0.228 0.000 1.012 335 Q CA 0.314 56.212 55.803 0.159 0.000 0.891 335 Q CB 0.929 29.697 28.738 0.049 0.000 1.201 335 Q HN 0.115 nan 8.270 nan 0.000 0.391 336 V N 5.454 125.526 119.914 0.264 0.000 2.656 336 V HA 0.465 4.582 4.120 -0.005 0.000 0.307 336 V C -0.469 175.787 176.094 0.270 0.000 1.051 336 V CA -0.753 61.695 62.300 0.246 0.000 0.893 336 V CB 2.041 33.986 31.823 0.204 0.000 0.999 336 V HN 0.848 nan 8.190 nan 0.000 0.426 337 M N 4.923 124.669 119.600 0.243 0.000 2.205 337 M HA 0.512 4.989 4.480 -0.005 0.000 0.344 337 M C -1.070 175.332 176.300 0.170 0.000 1.085 337 M CA -0.679 54.726 55.300 0.174 0.000 1.001 337 M CB 1.730 34.418 32.600 0.147 0.000 1.626 337 M HN 0.450 nan 8.290 nan 0.000 0.442 338 L N 4.398 125.637 121.223 0.028 0.000 2.257 338 L HA 0.601 4.938 4.340 -0.005 0.000 0.290 338 L C -1.696 175.102 176.870 -0.121 0.000 1.044 338 L CA 0.237 55.088 54.840 0.018 0.000 0.810 338 L CB 0.230 42.280 42.059 -0.016 0.000 1.193 338 L HN 0.444 nan 8.230 nan 0.000 0.425 339 F N 3.771 123.659 119.950 -0.104 0.000 2.507 339 F HA 0.559 5.082 4.527 -0.006 0.000 0.327 339 F C 0.405 176.096 175.800 -0.182 0.000 1.068 339 F CA -0.633 57.287 58.000 -0.133 0.000 0.965 339 F CB 1.304 40.239 39.000 -0.109 0.000 1.192 339 F HN 0.409 nan 8.300 nan 0.000 0.476 340 R N 2.839 123.324 120.500 -0.026 0.000 2.389 340 R HA 0.132 4.470 4.340 -0.005 0.000 0.295 340 R C 1.104 177.403 176.300 -0.002 0.000 1.075 340 R CA -0.184 55.834 56.100 -0.136 0.000 1.005 340 R CB 0.848 31.061 30.300 -0.145 0.000 0.987 340 R HN 0.860 nan 8.270 nan 0.000 0.452 341 K N 1.731 122.116 120.400 -0.026 0.000 1.991 341 K HA -0.106 4.211 4.320 -0.005 0.000 0.212 341 K C -0.059 176.536 176.600 -0.008 0.000 1.049 341 K CA 1.524 57.804 56.287 -0.011 0.000 0.932 341 K CB 0.004 32.495 32.500 -0.014 0.000 0.717 341 K HN 0.460 nan 8.250 nan 0.000 0.441 342 S N 0.769 116.470 115.700 0.000 0.000 2.668 342 S HA 0.344 4.811 4.470 -0.005 0.000 0.277 342 S C -2.790 171.820 174.600 0.017 0.000 1.170 342 S CA -1.549 56.653 58.200 0.004 0.000 0.994 342 S CB 1.471 64.670 63.200 -0.002 0.000 1.051 342 S HN 0.163 nan 8.310 nan 0.000 0.484 343 P HA 0.317 nan 4.420 nan 0.000 0.274 343 P C -0.443 176.873 177.300 0.025 0.000 1.231 343 P CA -0.197 62.911 63.100 0.014 0.000 0.790 343 P CB 0.317 32.026 31.700 0.016 0.000 0.951 344 Q N 1.745 121.561 119.800 0.027 0.000 2.244 344 Q HA 0.191 4.528 4.340 -0.005 0.000 0.278 344 Q C -0.088 175.998 176.000 0.142 0.000 1.093 344 Q CA 0.357 56.205 55.803 0.076 0.000 0.916 344 Q CB -0.351 28.390 28.738 0.005 0.000 1.159 344 Q HN 0.604 nan 8.270 nan 0.000 0.384 345 E N 1.342 121.663 120.200 0.202 0.000 2.304 345 E HA 0.382 4.729 4.350 -0.005 0.000 0.277 345 E C -1.299 175.221 176.600 -0.133 0.000 0.898 345 E CA -1.072 55.372 56.400 0.075 0.000 0.764 345 E CB 1.868 31.567 29.700 -0.002 0.000 1.216 345 E HN 0.634 nan 8.360 nan 0.000 0.419 346 L N 4.078 125.035 121.223 -0.443 0.000 2.410 346 L HA 0.134 4.472 4.340 -0.005 0.000 0.273 346 L C -0.264 176.331 176.870 -0.457 0.000 1.144 346 L CA 0.764 55.026 54.840 -0.964 0.000 0.863 346 L CB 0.148 41.702 42.059 -0.843 0.000 1.140 346 L HN 0.761 nan 8.230 nan 0.000 0.463 347 L N 3.782 124.756 121.223 -0.414 0.000 2.445 347 L HA 0.262 4.599 4.340 -0.005 0.000 0.207 347 L C 0.377 177.180 176.870 -0.112 0.000 1.053 347 L CA 0.132 54.848 54.840 -0.205 0.000 0.841 347 L CB 0.297 42.216 42.059 -0.233 0.000 1.074 347 L HN 0.621 nan 8.230 nan 0.000 0.479 348 c N -1.844 116.680 118.600 -0.126 0.000 3.284 348 c HA 0.626 5.193 4.570 -0.005 0.000 0.348 348 c C 0.220 174.324 174.090 0.022 0.000 1.448 348 c CA -0.975 55.339 56.329 -0.027 0.000 1.223 348 c CB 1.066 43.558 42.510 -0.029 0.000 1.588 348 c HN 0.398 nan 8.230 nan 0.000 0.451 349 G N -0.041 108.819 108.800 0.099 0.000 2.511 349 G HA2 0.893 4.850 3.960 -0.005 0.000 0.316 349 G HA3 0.893 4.850 3.960 -0.005 0.000 0.316 349 G C -0.709 174.280 174.900 0.148 0.000 1.210 349 G CA 0.417 45.622 45.100 0.175 0.000 0.969 349 G HN 1.634 nan 8.290 nan 0.000 0.492 350 A N -0.823 122.109 122.820 0.186 0.000 2.511 350 A HA 0.868 5.185 4.320 -0.005 0.000 0.293 350 A C -0.449 177.265 177.584 0.218 0.000 1.098 350 A CA 0.151 52.297 52.037 0.181 0.000 0.643 350 A CB 1.045 20.140 19.000 0.158 0.000 1.302 350 A HN 2.129 nan 8.150 nan 0.000 0.446 351 S N -0.761 115.071 115.700 0.220 0.000 2.546 351 S HA 0.684 5.151 4.470 -0.005 0.000 0.274 351 S C -1.380 173.359 174.600 0.233 0.000 1.121 351 S CA -0.560 57.792 58.200 0.253 0.000 0.887 351 S CB 1.429 64.773 63.200 0.240 0.000 1.094 351 S HN 1.774 nan 8.310 nan 0.000 0.474 352 L N 3.135 124.513 121.223 0.258 0.000 2.260 352 L HA 0.558 4.895 4.340 -0.005 0.000 0.289 352 L C 0.581 177.554 176.870 0.172 0.000 1.057 352 L CA -0.467 54.500 54.840 0.212 0.000 0.811 352 L CB 0.565 42.755 42.059 0.218 0.000 1.184 352 L HN 0.866 nan 8.230 nan 0.000 0.429 353 I N 1.019 121.672 120.570 0.139 0.000 4.057 353 I HA 0.375 4.542 4.170 -0.005 0.000 0.334 353 I C 0.421 176.535 176.117 -0.005 0.000 1.308 353 I CA 0.285 61.657 61.300 0.120 0.000 1.125 353 I CB 0.036 38.154 38.000 0.196 0.000 1.034 353 I HN 0.602 nan 8.210 nan 0.000 0.401 354 S N 0.649 116.297 115.700 -0.087 0.000 2.724 354 S HA 0.200 4.667 4.470 -0.005 0.000 0.278 354 S C -0.188 174.477 174.600 0.108 0.000 1.190 354 S CA 0.031 58.118 58.200 -0.187 0.000 0.860 354 S CB 0.919 63.559 63.200 -0.933 0.000 1.206 354 S HN 0.258 nan 8.310 nan 0.000 0.507 355 D N -0.055 120.421 120.400 0.127 0.000 2.363 355 D HA 0.042 4.679 4.640 -0.005 0.000 0.226 355 D C 1.129 177.390 176.300 -0.066 0.000 1.020 355 D CA 0.416 54.435 54.000 0.033 0.000 0.892 355 D CB -0.275 40.317 40.800 -0.345 0.000 0.900 355 D HN 0.703 nan 8.370 nan 0.000 0.531 356 R N -2.215 118.221 120.500 -0.108 0.000 2.526 356 R HA 0.227 4.564 4.340 -0.005 0.000 0.346 356 R C -0.897 175.156 176.300 -0.411 0.000 0.926 356 R CA -0.631 55.322 56.100 -0.245 0.000 1.147 356 R CB -0.505 29.608 30.300 -0.311 0.000 1.629 356 R HN -0.013 nan 8.270 nan 0.000 0.516 357 W N 1.134 122.356 121.300 -0.130 0.000 2.702 357 W HA 0.608 5.268 4.660 0.001 0.000 0.331 357 W C -0.600 175.910 176.519 -0.016 0.000 1.049 357 W CA -0.768 56.528 57.345 -0.082 0.000 1.230 357 W CB 2.244 31.607 29.460 -0.162 0.000 1.408 357 W HN -0.295 nan 8.180 nan 0.000 0.492 358 V N 4.352 124.443 119.914 0.296 0.000 2.735 358 V HA 0.468 4.585 4.120 -0.005 0.000 0.310 358 V C -1.014 175.242 176.094 0.271 0.000 1.061 358 V CA -1.077 61.363 62.300 0.234 0.000 0.913 358 V CB 1.801 33.725 31.823 0.169 0.000 1.005 358 V HN 0.324 nan 8.190 nan 0.000 0.428 359 L N 3.602 124.970 121.223 0.241 0.000 2.317 359 L HA 0.895 5.232 4.340 -0.005 0.000 0.281 359 L C -0.025 176.971 176.870 0.210 0.000 1.024 359 L CA 0.836 55.823 54.840 0.245 0.000 0.810 359 L CB 1.916 44.117 42.059 0.238 0.000 1.240 359 L HN 0.893 nan 8.230 nan 0.000 0.427 360 T N 2.512 117.184 114.554 0.196 0.000 2.671 360 T HA 0.803 5.151 4.350 -0.005 0.000 0.300 360 T C -1.469 173.291 174.700 0.101 0.000 1.238 360 T CA -0.028 62.155 62.100 0.138 0.000 1.020 360 T CB 1.103 70.032 68.868 0.102 0.000 1.503 360 T HN 0.831 nan 8.240 nan 0.000 0.497 361 A N 0.642 123.473 122.820 0.018 0.000 2.310 361 A HA 0.736 5.053 4.320 -0.005 0.000 0.299 361 A C 1.472 178.960 177.584 -0.160 0.000 1.147 361 A CA 0.256 52.266 52.037 -0.044 0.000 0.818 361 A CB 0.362 19.313 19.000 -0.082 0.000 1.096 361 A HN 1.221 nan 8.150 nan 0.000 0.495 362 A N 1.310 123.987 122.820 -0.239 0.000 1.933 362 A HA -0.165 4.152 4.320 -0.005 0.000 0.218 362 A C 1.807 179.132 177.584 -0.431 0.000 1.175 362 A CA 1.805 53.568 52.037 -0.456 0.000 0.628 362 A CB -1.012 17.382 19.000 -1.010 0.000 0.814 362 A HN 1.108 nan 8.150 nan 0.000 0.444 363 H N -1.693 117.188 119.070 -0.315 0.000 2.545 363 H HA -0.072 4.482 4.556 -0.004 0.000 0.282 363 H C 1.724 177.065 175.328 0.021 0.000 1.020 363 H CA 1.380 57.409 56.048 -0.030 0.000 1.243 363 H CB -0.769 28.985 29.762 -0.012 0.000 1.377 363 H HN 0.414 nan 8.280 nan 0.000 0.581 364 c N 0.623 118.959 118.600 -0.441 0.000 2.448 364 c HA 0.111 4.678 4.570 -0.005 0.000 0.280 364 c C 2.770 176.930 174.090 0.115 0.000 1.398 364 c CA 0.293 56.505 56.329 -0.196 0.000 1.774 364 c CB -0.707 41.675 42.510 -0.213 0.000 1.888 364 c HN 0.529 nan 8.230 nan 0.000 0.519 365 L N -1.597 119.686 121.223 0.099 0.000 2.547 365 L HA 0.333 4.670 4.340 -0.005 0.000 0.218 365 L C 0.084 177.033 176.870 0.132 0.000 1.048 365 L CA 0.378 55.351 54.840 0.222 0.000 0.859 365 L CB 0.052 42.191 42.059 0.132 0.000 1.128 365 L HN 0.133 nan 8.230 nan 0.000 0.483 366 L N -0.470 120.809 121.223 0.094 0.000 2.406 366 L HA 0.472 4.809 4.340 -0.005 0.000 0.272 366 L C -1.799 175.194 176.870 0.206 0.000 0.980 366 L CA -0.448 54.443 54.840 0.085 0.000 0.831 366 L CB 1.632 43.764 42.059 0.121 0.000 1.253 366 L HN -0.009 nan 8.230 nan 0.000 0.406 367 Y N 6.987 127.184 120.300 -0.173 0.000 2.412 367 Y HA 0.386 4.932 4.550 -0.006 0.000 0.339 367 Y C -2.446 173.203 175.900 -0.419 0.000 1.151 367 Y CA -1.612 56.316 58.100 -0.287 0.000 1.355 367 Y CB 1.206 39.532 38.460 -0.223 0.000 1.120 367 Y HN 0.516 nan 8.280 nan 0.000 0.529 368 P HA -0.136 nan 4.420 nan 0.000 0.217 368 P C -1.488 175.461 177.300 -0.585 0.000 1.151 368 P CA 1.866 64.447 63.100 -0.865 0.000 0.849 368 P CB -0.337 30.518 31.700 -1.409 0.000 0.787 369 P HA -0.121 nan 4.420 nan 0.000 0.221 369 P C 0.513 177.879 177.300 0.109 0.000 1.145 369 P CA 1.216 64.120 63.100 -0.326 0.000 0.795 369 P CB -0.362 31.037 31.700 -0.502 0.000 0.775 370 W N -0.800 120.416 121.300 -0.140 0.000 3.132 370 W HA 0.197 4.853 4.660 -0.007 0.000 0.364 370 W C 0.057 176.533 176.519 -0.072 0.000 1.129 370 W CA -0.460 56.891 57.345 0.010 0.000 1.815 370 W CB -0.932 28.644 29.460 0.193 0.000 1.099 370 W HN 0.032 nan 8.180 nan 0.000 0.605 371 D N 0.408 120.832 120.400 0.040 0.000 2.870 371 D HA -0.218 4.419 4.640 -0.005 0.000 0.228 371 D C 0.302 176.540 176.300 -0.104 0.000 1.147 371 D CA 0.917 54.883 54.000 -0.057 0.000 0.757 371 D CB -1.210 39.570 40.800 -0.033 0.000 1.091 371 D HN 0.293 nan 8.370 nan 0.000 0.429 372 K N 1.153 121.492 120.400 -0.102 0.000 2.234 372 K HA 0.292 4.609 4.320 -0.005 0.000 0.277 372 K C -0.343 176.063 176.600 -0.324 0.000 1.038 372 K CA -0.434 55.695 56.287 -0.263 0.000 0.888 372 K CB 0.733 33.194 32.500 -0.065 0.000 1.091 372 K HN -0.100 nan 8.250 nan 0.000 0.467 373 N N 5.408 123.833 118.700 -0.459 0.000 2.751 373 N HA 0.160 4.897 4.740 -0.005 0.000 0.234 373 N C -1.894 173.487 175.510 -0.215 0.000 1.403 373 N CA -0.471 52.423 53.050 -0.259 0.000 0.747 373 N CB 0.071 38.460 38.487 -0.163 0.000 1.326 373 N HN 0.307 nan 8.380 nan 0.000 0.532 374 F N 1.042 121.004 119.950 0.020 0.000 2.438 374 F HA 0.346 4.868 4.527 -0.009 0.000 0.356 374 F C 1.687 177.488 175.800 0.003 0.000 1.099 374 F CA -0.251 57.758 58.000 0.016 0.000 1.185 374 F CB 0.880 39.894 39.000 0.023 0.000 1.115 374 F HN 0.149 nan 8.300 nan 0.000 0.526 375 T N -0.849 113.819 114.554 0.191 0.000 2.938 375 T HA 0.273 4.620 4.350 -0.005 0.000 0.285 375 T C 1.115 175.854 174.700 0.065 0.000 1.028 375 T CA -0.722 61.430 62.100 0.086 0.000 1.005 375 T CB 1.381 70.273 68.868 0.040 0.000 1.157 375 T HN 0.531 nan 8.240 nan 0.000 0.550 376 E N 1.439 121.647 120.200 0.013 0.000 2.136 376 E HA -0.266 4.081 4.350 -0.005 0.000 0.202 376 E C 1.165 177.767 176.600 0.003 0.000 1.019 376 E CA 1.583 57.979 56.400 -0.005 0.000 0.819 376 E CB -0.828 28.849 29.700 -0.040 0.000 0.739 376 E HN 0.649 nan 8.360 nan 0.000 0.458 377 N N 1.121 119.828 118.700 0.011 0.000 2.461 377 N HA -0.039 4.698 4.740 -0.005 0.000 0.188 377 N C 0.411 175.934 175.510 0.022 0.000 1.134 377 N CA 0.673 53.729 53.050 0.010 0.000 0.878 377 N CB 0.144 38.637 38.487 0.009 0.000 0.972 377 N HN 0.245 nan 8.380 nan 0.000 0.456 378 D N 0.189 120.616 120.400 0.045 0.000 2.350 378 D HA 0.158 4.795 4.640 -0.005 0.000 0.213 378 D C 0.624 176.916 176.300 -0.013 0.000 1.031 378 D CA 0.271 54.304 54.000 0.055 0.000 0.861 378 D CB 0.979 41.880 40.800 0.169 0.000 0.926 378 D HN 0.214 nan 8.370 nan 0.000 0.520 379 L N -0.012 121.200 121.223 -0.018 0.000 2.283 379 L HA 0.617 4.954 4.340 -0.005 0.000 0.259 379 L C -0.908 175.955 176.870 -0.011 0.000 1.027 379 L CA -1.357 53.459 54.840 -0.040 0.000 0.828 379 L CB 1.836 43.864 42.059 -0.051 0.000 1.380 379 L HN -0.225 nan 8.230 nan 0.000 0.425 380 L N -0.504 120.726 121.223 0.012 0.000 2.622 380 L HA 0.912 5.249 4.340 -0.005 0.000 0.258 380 L C -1.025 175.887 176.870 0.070 0.000 0.996 380 L CA -0.754 54.096 54.840 0.017 0.000 0.858 380 L CB 1.724 43.773 42.059 -0.017 0.000 1.449 380 L HN 0.352 nan 8.230 nan 0.000 0.411 381 V N -0.904 119.045 119.914 0.059 0.000 2.769 381 V HA 0.782 4.899 4.120 -0.005 0.000 0.312 381 V C -0.469 175.672 176.094 0.078 0.000 1.061 381 V CA -0.721 61.644 62.300 0.109 0.000 0.931 381 V CB 1.894 33.775 31.823 0.097 0.000 1.010 381 V HN 0.911 nan 8.190 nan 0.000 0.433 382 R N 3.361 123.936 120.500 0.124 0.000 2.393 382 R HA 0.725 5.062 4.340 -0.005 0.000 0.315 382 R C -1.232 175.135 176.300 0.113 0.000 0.952 382 R CA -0.538 55.598 56.100 0.060 0.000 0.842 382 R CB 2.071 32.359 30.300 -0.020 0.000 1.163 382 R HN 0.786 nan 8.270 nan 0.000 0.450 383 I N 0.134 120.759 120.570 0.093 0.000 2.603 383 I HA 0.349 4.516 4.170 -0.005 0.000 0.300 383 I C 1.089 177.271 176.117 0.108 0.000 1.017 383 I CA -0.485 60.889 61.300 0.122 0.000 1.098 383 I CB 2.061 40.136 38.000 0.125 0.000 1.279 383 I HN 0.874 nan 8.210 nan 0.000 0.437 384 G N 3.144 112.024 108.800 0.133 0.000 2.148 384 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.254 384 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.254 384 G C 0.138 175.096 174.900 0.096 0.000 0.981 384 G CA -0.181 44.997 45.100 0.129 0.000 0.670 384 G HN 0.605 nan 8.290 nan 0.000 0.528 385 K N -1.141 119.339 120.400 0.134 0.000 2.154 385 K HA 0.521 4.838 4.320 -0.005 0.000 0.264 385 K C 0.841 177.599 176.600 0.264 0.000 1.008 385 K CA -0.179 56.194 56.287 0.143 0.000 0.937 385 K CB 0.961 33.534 32.500 0.122 0.000 1.002 385 K HN 0.347 nan 8.250 nan 0.000 0.469 386 H N -0.410 118.732 119.070 0.119 0.000 2.521 386 H HA 0.151 4.704 4.556 -0.005 0.000 0.267 386 H C -0.045 175.424 175.328 0.235 0.000 0.963 386 H CA 0.282 56.414 56.048 0.140 0.000 1.175 386 H CB 0.780 30.560 29.762 0.030 0.000 1.450 386 H HN 0.408 nan 8.280 nan 0.000 0.472 387 S N 0.218 116.008 115.700 0.151 0.000 2.489 387 S HA 0.243 4.710 4.470 -0.005 0.000 0.291 387 S C 1.080 175.706 174.600 0.043 0.000 1.151 387 S CA -0.701 57.556 58.200 0.096 0.000 1.082 387 S CB 1.234 64.481 63.200 0.077 0.000 1.019 387 S HN 0.544 nan 8.310 nan 0.000 0.492 388 R N 2.157 122.651 120.500 -0.009 0.000 2.153 388 R HA -0.020 4.317 4.340 -0.005 0.000 0.218 388 R C 1.502 177.712 176.300 -0.150 0.000 1.072 388 R CA 1.828 57.735 56.100 -0.322 0.000 0.990 388 R CB -0.387 29.606 30.300 -0.513 0.000 0.889 388 R HN 0.780 nan 8.270 nan 0.000 0.452 389 T N -1.716 112.807 114.554 -0.052 0.000 3.040 389 T HA 0.141 4.489 4.350 -0.005 0.000 0.250 389 T C 0.593 175.290 174.700 -0.003 0.000 1.058 389 T CA -0.542 61.546 62.100 -0.020 0.000 0.988 389 T CB -0.047 68.820 68.868 -0.001 0.000 0.993 389 T HN 0.259 nan 8.240 nan 0.000 0.519 390 R N -0.393 120.106 120.500 -0.001 0.000 2.854 390 R HA 0.542 4.879 4.340 -0.005 0.000 0.271 390 R C -1.505 174.811 176.300 0.027 0.000 0.994 390 R CA -1.109 55.004 56.100 0.021 0.000 0.945 390 R CB 0.885 31.198 30.300 0.021 0.000 1.194 390 R HN 0.103 nan 8.270 nan 0.000 0.476 391 Y N 1.646 121.909 120.300 -0.062 0.000 2.436 391 Y HA 0.120 4.668 4.550 -0.003 0.000 0.336 391 Y C -0.606 175.259 175.900 -0.059 0.000 1.049 391 Y CA -0.039 58.017 58.100 -0.074 0.000 1.294 391 Y CB 0.982 39.397 38.460 -0.075 0.000 1.179 391 Y HN 0.637 nan 8.280 nan 0.000 0.520 392 E N 7.138 126.941 120.200 -0.661 0.000 1.998 392 E HA 0.129 4.476 4.350 -0.005 0.000 0.257 392 E C -0.274 175.865 176.600 -0.769 0.000 1.038 392 E CA -0.527 55.546 56.400 -0.545 0.000 0.869 392 E CB 0.358 29.857 29.700 -0.336 0.000 1.135 392 E HN 0.543 nan 8.360 nan 0.000 0.430 393 R N 2.884 122.984 120.500 -0.668 0.000 2.583 393 R HA -0.097 4.240 4.340 -0.005 0.000 0.274 393 R C 0.015 176.181 176.300 -0.223 0.000 0.998 393 R CA 0.414 56.294 56.100 -0.366 0.000 1.081 393 R CB 0.169 30.448 30.300 -0.034 0.000 0.940 393 R HN 0.543 nan 8.270 nan 0.000 0.413 394 N N 2.194 120.819 118.700 -0.125 0.000 2.708 394 N HA -0.244 4.493 4.740 -0.005 0.000 0.251 394 N C 0.050 175.503 175.510 -0.095 0.000 1.123 394 N CA 1.679 54.691 53.050 -0.063 0.000 0.739 394 N CB -0.821 37.649 38.487 -0.028 0.000 1.113 394 N HN 0.654 nan 8.380 nan 0.000 0.561 395 I N -0.415 120.038 120.570 -0.195 0.000 3.620 395 I HA 0.001 4.168 4.170 -0.005 0.000 0.255 395 I C 0.936 176.965 176.117 -0.146 0.000 1.124 395 I CA -0.228 60.913 61.300 -0.264 0.000 1.526 395 I CB 0.053 37.735 38.000 -0.530 0.000 1.681 395 I HN 0.073 nan 8.210 nan 0.000 0.420 396 E N 3.501 123.578 120.200 -0.206 0.000 2.373 396 E HA 0.283 4.630 4.350 -0.005 0.000 0.263 396 E C -0.842 175.732 176.600 -0.044 0.000 1.073 396 E CA -0.380 55.954 56.400 -0.111 0.000 0.894 396 E CB 1.005 30.611 29.700 -0.156 0.000 1.008 396 E HN -0.034 nan 8.360 nan 0.000 0.420 397 K N 2.498 122.906 120.400 0.014 0.000 2.378 397 K HA 0.471 4.788 4.320 -0.005 0.000 0.252 397 K C -0.689 175.930 176.600 0.031 0.000 0.931 397 K CA -0.692 55.616 56.287 0.036 0.000 0.794 397 K CB 1.883 34.413 32.500 0.050 0.000 1.181 397 K HN 0.575 nan 8.250 nan 0.000 0.425 398 I N 1.426 122.011 120.570 0.025 0.000 2.404 398 I HA 0.313 4.480 4.170 -0.005 0.000 0.293 398 I C -0.174 175.940 176.117 -0.004 0.000 0.992 398 I CA -0.482 60.817 61.300 -0.001 0.000 1.149 398 I CB 1.908 39.894 38.000 -0.024 0.000 1.315 398 I HN 0.366 nan 8.210 nan 0.000 0.446 399 S N 6.189 121.886 115.700 -0.004 0.000 2.548 399 S HA 0.638 5.105 4.470 -0.005 0.000 0.286 399 S C -0.486 174.103 174.600 -0.018 0.000 1.098 399 S CA -0.880 57.313 58.200 -0.012 0.000 0.930 399 S CB 2.145 65.340 63.200 -0.008 0.000 1.070 399 S HN 0.362 nan 8.310 nan 0.000 0.480 400 M N 1.974 121.557 119.600 -0.028 0.000 2.494 400 M HA 0.541 5.018 4.480 -0.005 0.000 0.300 400 M C -0.632 175.644 176.300 -0.039 0.000 1.189 400 M CA -0.530 54.752 55.300 -0.030 0.000 0.982 400 M CB 0.232 32.813 32.600 -0.032 0.000 1.534 400 M HN 0.534 nan 8.290 nan 0.000 0.488 401 L N 0.560 121.761 121.223 -0.037 0.000 2.325 401 L HA 0.338 4.675 4.340 -0.005 0.000 0.278 401 L C 1.281 178.114 176.870 -0.063 0.000 1.023 401 L CA -0.264 54.544 54.840 -0.052 0.000 0.811 401 L CB 1.496 43.535 42.059 -0.033 0.000 1.249 401 L HN 0.801 nan 8.230 nan 0.000 0.431 402 E N 2.460 122.605 120.200 -0.091 0.000 2.102 402 E HA 0.057 4.404 4.350 -0.005 0.000 0.190 402 E C 0.178 176.727 176.600 -0.085 0.000 0.971 402 E CA 0.575 56.927 56.400 -0.080 0.000 0.821 402 E CB 0.742 30.386 29.700 -0.094 0.000 0.777 402 E HN 0.533 nan 8.360 nan 0.000 0.460 403 K N -0.034 120.296 120.400 -0.117 0.000 2.587 403 K HA 0.381 4.698 4.320 -0.005 0.000 0.276 403 K C -1.800 174.655 176.600 -0.241 0.000 0.956 403 K CA -0.585 55.577 56.287 -0.207 0.000 0.857 403 K CB 1.465 33.800 32.500 -0.275 0.000 1.431 403 K HN 0.000 nan 8.250 nan 0.000 0.420 404 I N 2.910 123.271 120.570 -0.349 0.000 2.530 404 I HA 0.398 4.565 4.170 -0.005 0.000 0.297 404 I C -1.284 174.579 176.117 -0.424 0.000 1.011 404 I CA -0.893 60.289 61.300 -0.197 0.000 1.107 404 I CB 1.459 39.429 38.000 -0.051 0.000 1.285 404 I HN 0.516 nan 8.210 nan 0.000 0.436 405 Y N 5.811 126.195 120.300 0.141 0.000 2.338 405 Y HA 0.499 5.048 4.550 -0.001 0.000 0.333 405 Y C -0.303 175.810 175.900 0.354 0.000 0.968 405 Y CA -0.890 57.322 58.100 0.187 0.000 1.123 405 Y CB 1.463 39.993 38.460 0.116 0.000 1.165 405 Y HN 0.185 nan 8.280 nan 0.000 0.452 406 I N 2.958 123.775 120.570 0.413 0.000 2.460 406 I HA 0.151 4.318 4.170 -0.005 0.000 0.298 406 I C 0.410 176.706 176.117 0.299 0.000 0.989 406 I CA -0.838 60.647 61.300 0.309 0.000 1.173 406 I CB 1.139 39.264 38.000 0.208 0.000 1.338 406 I HN 0.677 nan 8.210 nan 0.000 0.456 407 H N 8.137 127.123 119.070 -0.141 0.000 3.004 407 H HA 0.054 4.607 4.556 -0.005 0.000 0.316 407 H C -1.498 173.803 175.328 -0.045 0.000 1.014 407 H CA -0.760 54.986 56.048 -0.503 0.000 1.454 407 H CB 1.338 30.627 29.762 -0.790 0.000 1.472 407 H HN 0.322 nan 8.280 nan 0.000 0.571 408 P HA -0.141 nan 4.420 nan 0.000 0.219 408 P C 0.370 177.782 177.300 0.187 0.000 1.146 408 P CA 1.316 64.469 63.100 0.089 0.000 0.808 408 P CB 0.300 32.019 31.700 0.033 0.000 0.779 409 R N -1.124 119.600 120.500 0.373 0.000 2.791 409 R HA 0.146 4.483 4.340 -0.005 0.000 0.357 409 R C -0.023 176.361 176.300 0.141 0.000 1.173 409 R CA -0.764 55.467 56.100 0.218 0.000 1.060 409 R CB -0.336 30.054 30.300 0.150 0.000 1.406 409 R HN 0.140 nan 8.270 nan 0.000 0.580 410 Y N 1.566 121.922 120.300 0.094 0.000 2.605 410 Y HA 0.046 4.592 4.550 -0.005 0.000 0.336 410 Y C 0.012 175.929 175.900 0.028 0.000 1.111 410 Y CA -0.938 57.183 58.100 0.036 0.000 1.422 410 Y CB 0.167 38.706 38.460 0.132 0.000 1.193 410 Y HN -0.062 nan 8.280 nan 0.000 0.526 411 N N 8.366 126.930 118.700 -0.227 0.000 3.188 411 N HA 0.010 4.747 4.740 -0.005 0.000 0.279 411 N C 0.761 175.945 175.510 -0.543 0.000 1.213 411 N CA -0.360 52.433 53.050 -0.429 0.000 1.138 411 N CB -0.383 37.946 38.487 -0.264 0.000 1.417 411 N HN 0.897 nan 8.380 nan 0.000 0.526 412 W N 1.763 122.602 121.300 -0.769 0.000 2.519 412 W HA 0.017 4.676 4.660 -0.002 0.000 0.266 412 W C 0.691 177.016 176.519 -0.324 0.000 1.253 412 W CA -0.173 56.844 57.345 -0.547 0.000 1.274 412 W CB -0.385 28.705 29.460 -0.617 0.000 1.114 412 W HN 0.261 nan 8.180 nan 0.000 0.596 413 R N 0.800 120.733 120.500 -0.944 0.000 2.189 413 R HA -0.074 4.263 4.340 -0.005 0.000 0.218 413 R C 2.084 178.161 176.300 -0.372 0.000 1.074 413 R CA 1.824 57.480 56.100 -0.739 0.000 0.991 413 R CB -0.065 29.668 30.300 -0.946 0.000 0.883 413 R HN 0.381 nan 8.270 nan 0.000 0.457 414 E N -0.029 119.965 120.200 -0.344 0.000 2.941 414 E HA -0.035 4.312 4.350 -0.005 0.000 0.180 414 E C 0.208 176.653 176.600 -0.258 0.000 1.130 414 E CA 0.392 56.637 56.400 -0.259 0.000 1.243 414 E CB 0.437 29.991 29.700 -0.244 0.000 1.582 414 E HN 0.262 nan 8.360 nan 0.000 0.499 415 N N 0.493 119.030 118.700 -0.271 0.000 2.184 415 N HA 0.129 4.866 4.740 -0.005 0.000 0.234 415 N C -0.005 175.299 175.510 -0.344 0.000 1.282 415 N CA -0.002 52.836 53.050 -0.352 0.000 0.877 415 N CB 0.515 38.830 38.487 -0.287 0.000 1.184 415 N HN 0.365 nan 8.380 nan 0.000 0.510 416 L N -0.464 120.641 121.223 -0.196 0.000 4.089 416 L HA -0.214 4.124 4.340 -0.005 0.000 0.408 416 L C -0.563 176.364 176.870 0.094 0.000 1.184 416 L CA 0.569 55.410 54.840 0.002 0.000 0.947 416 L CB -1.771 40.237 42.059 -0.085 0.000 2.066 416 L HN 0.224 nan 8.230 nan 0.000 0.851 417 D N 1.468 121.869 120.400 0.002 0.000 2.443 417 D HA 0.164 4.801 4.640 -0.005 0.000 0.239 417 D C 0.968 177.290 176.300 0.037 0.000 1.136 417 D CA 0.482 54.490 54.000 0.014 0.000 0.879 417 D CB 0.443 41.209 40.800 -0.056 0.000 1.195 417 D HN 0.207 nan 8.370 nan 0.000 0.443 418 R N 1.285 121.772 120.500 -0.022 0.000 3.336 418 R HA -0.213 4.124 4.340 -0.005 0.000 0.260 418 R C -0.688 175.599 176.300 -0.022 0.000 1.032 418 R CA 0.452 56.455 56.100 -0.162 0.000 0.693 418 R CB -1.727 28.267 30.300 -0.510 0.000 1.134 418 R HN 0.407 nan 8.270 nan 0.000 0.433 419 D N 1.427 121.883 120.400 0.094 0.000 2.498 419 D HA 0.305 4.942 4.640 -0.005 0.000 0.229 419 D C -0.134 176.166 176.300 0.001 0.000 1.188 419 D CA 0.253 54.303 54.000 0.083 0.000 1.028 419 D CB 0.104 41.036 40.800 0.221 0.000 1.087 419 D HN 0.401 nan 8.370 nan 0.000 0.510 420 I N 1.037 121.552 120.570 -0.091 0.000 2.752 420 I HA 0.657 4.824 4.170 -0.005 0.000 0.295 420 I C -1.807 174.326 176.117 0.027 0.000 1.219 420 I CA -0.621 60.680 61.300 0.002 0.000 1.030 420 I CB 1.774 39.801 38.000 0.045 0.000 1.259 420 I HN 0.275 nan 8.210 nan 0.000 0.423 421 A N 7.038 129.982 122.820 0.206 0.000 2.572 421 A HA 0.837 5.154 4.320 -0.005 0.000 0.295 421 A C -2.109 175.739 177.584 0.440 0.000 1.072 421 A CA -0.537 51.705 52.037 0.342 0.000 0.691 421 A CB 1.834 20.936 19.000 0.169 0.000 1.291 421 A HN 0.631 nan 8.150 nan 0.000 0.404 422 L N 1.179 122.717 121.223 0.525 0.000 2.362 422 L HA 0.706 5.043 4.340 -0.005 0.000 0.271 422 L C -0.547 176.618 176.870 0.491 0.000 1.002 422 L CA -0.294 54.834 54.840 0.481 0.000 0.818 422 L CB 2.063 44.352 42.059 0.383 0.000 1.298 422 L HN 0.752 nan 8.230 nan 0.000 0.420 423 M N 3.437 123.288 119.600 0.418 0.000 2.204 423 M HA 0.395 4.872 4.480 -0.005 0.000 0.293 423 M C -0.860 175.491 176.300 0.085 0.000 0.994 423 M CA -0.518 54.923 55.300 0.235 0.000 0.925 423 M CB 2.390 35.074 32.600 0.140 0.000 1.577 423 M HN 0.365 nan 8.290 nan 0.000 0.439 424 K N 3.952 124.258 120.400 -0.156 0.000 2.183 424 K HA 0.583 4.900 4.320 -0.005 0.000 0.274 424 K C -1.056 175.332 176.600 -0.353 0.000 1.009 424 K CA -0.485 55.410 56.287 -0.652 0.000 0.888 424 K CB 1.017 32.981 32.500 -0.892 0.000 1.078 424 K HN 0.727 nan 8.250 nan 0.000 0.459 425 L N 4.478 125.492 121.223 -0.349 0.000 2.417 425 L HA 0.108 4.445 4.340 -0.005 0.000 0.268 425 L C 1.572 178.333 176.870 -0.181 0.000 1.158 425 L CA -0.093 54.630 54.840 -0.195 0.000 0.819 425 L CB 0.710 42.679 42.059 -0.150 0.000 1.112 425 L HN 0.786 nan 8.230 nan 0.000 0.458 426 K N 1.431 121.762 120.400 -0.115 0.000 2.097 426 K HA -0.047 4.270 4.320 -0.005 0.000 0.206 426 K C 0.003 176.550 176.600 -0.087 0.000 1.049 426 K CA 1.449 57.681 56.287 -0.090 0.000 0.933 426 K CB 0.280 32.743 32.500 -0.061 0.000 0.717 426 K HN 0.478 nan 8.250 nan 0.000 0.442 427 K N 0.180 120.528 120.400 -0.086 0.000 2.469 427 K HA 0.334 4.651 4.320 -0.005 0.000 0.254 427 K C -2.768 173.775 176.600 -0.095 0.000 0.939 427 K CA -2.300 53.939 56.287 -0.080 0.000 0.812 427 K CB 2.044 34.510 32.500 -0.058 0.000 1.301 427 K HN -0.230 nan 8.250 nan 0.000 0.433 428 P HA -0.001 nan 4.420 nan 0.000 0.269 428 P C -0.821 176.411 177.300 -0.114 0.000 1.209 428 P CA -0.458 62.567 63.100 -0.126 0.000 0.776 428 P CB 0.649 32.265 31.700 -0.141 0.000 0.876 429 V N 2.511 122.360 119.914 -0.108 0.000 2.539 429 V HA 0.631 4.748 4.120 -0.005 0.000 0.292 429 V C -0.210 175.790 176.094 -0.156 0.000 1.045 429 V CA -0.722 61.540 62.300 -0.063 0.000 0.945 429 V CB 1.013 32.858 31.823 0.035 0.000 0.993 429 V HN 0.672 nan 8.190 nan 0.000 0.464 430 A N 6.185 128.950 122.820 -0.091 0.000 2.366 430 A HA 0.671 4.988 4.320 -0.005 0.000 0.272 430 A C -0.451 177.162 177.584 0.050 0.000 1.135 430 A CA -0.355 51.605 52.037 -0.127 0.000 0.804 430 A CB -0.005 18.968 19.000 -0.045 0.000 1.064 430 A HN 0.680 nan 8.150 nan 0.000 0.499 431 F N 1.535 121.509 119.950 0.039 0.000 2.403 431 F HA 0.531 5.055 4.527 -0.005 0.000 0.320 431 F C 1.324 177.169 175.800 0.075 0.000 1.176 431 F CA 0.054 58.093 58.000 0.065 0.000 1.206 431 F CB 0.867 39.908 39.000 0.068 0.000 1.235 431 F HN 0.788 nan 8.300 nan 0.000 0.565 432 S N -0.899 114.976 115.700 0.292 0.000 2.755 432 S HA 0.298 4.766 4.470 -0.005 0.000 0.286 432 S C -0.063 174.537 174.600 0.001 0.000 1.207 432 S CA -0.765 57.516 58.200 0.136 0.000 0.892 432 S CB 1.099 64.391 63.200 0.153 0.000 1.240 432 S HN 0.351 nan 8.310 nan 0.000 0.525 433 D N -0.018 120.242 120.400 -0.234 0.000 2.310 433 D HA 0.069 4.706 4.640 -0.005 0.000 0.212 433 D C 0.729 176.699 176.300 -0.550 0.000 0.965 433 D CA 1.378 55.091 54.000 -0.479 0.000 0.879 433 D CB -0.261 40.077 40.800 -0.770 0.000 0.921 433 D HN 0.575 nan 8.370 nan 0.000 0.510 434 Y N -0.511 119.796 120.300 0.011 0.000 2.442 434 Y HA 0.353 4.900 4.550 -0.005 0.000 0.250 434 Y C 0.825 176.733 175.900 0.014 0.000 1.113 434 Y CA -0.197 57.900 58.100 -0.004 0.000 1.273 434 Y CB 0.837 39.296 38.460 -0.001 0.000 1.138 434 Y HN -0.198 nan 8.280 nan 0.000 0.522 435 I N 0.441 121.117 120.570 0.175 0.000 2.439 435 I HA 0.349 4.516 4.170 -0.005 0.000 0.283 435 I C -1.250 174.963 176.117 0.160 0.000 1.023 435 I CA -0.505 60.905 61.300 0.183 0.000 1.100 435 I CB 1.537 39.686 38.000 0.247 0.000 1.238 435 I HN 0.044 nan 8.210 nan 0.000 0.445 436 H N 7.174 126.209 119.070 -0.059 0.000 3.086 436 H HA 0.408 4.962 4.556 -0.004 0.000 0.353 436 H C -2.910 172.400 175.328 -0.029 0.000 1.134 436 H CA -1.054 54.846 56.048 -0.246 0.000 1.248 436 H CB 3.135 32.822 29.762 -0.126 0.000 1.878 436 H HN 0.215 nan 8.280 nan 0.000 0.527 437 P HA 0.102 nan 4.420 nan 0.000 0.274 437 P C -0.600 176.788 177.300 0.146 0.000 1.231 437 P CA -0.267 62.801 63.100 -0.054 0.000 0.790 437 P CB 1.926 33.492 31.700 -0.224 0.000 0.951 438 V N 2.833 122.746 119.914 -0.001 0.000 2.973 438 V HA 0.286 4.404 4.120 -0.005 0.000 0.314 438 V C -0.089 175.865 176.094 -0.234 0.000 1.066 438 V CA -0.417 61.597 62.300 -0.476 0.000 1.021 438 V CB 1.356 32.561 31.823 -1.031 0.000 1.076 438 V HN 0.701 nan 8.190 nan 0.000 0.462 439 c N 4.511 122.909 118.600 -0.335 0.000 2.398 439 c HA 0.552 5.119 4.570 -0.005 0.000 0.364 439 c C 0.033 174.105 174.090 -0.029 0.000 1.219 439 c CA -0.845 55.344 56.329 -0.233 0.000 2.312 439 c CB 0.339 42.433 42.510 -0.693 0.000 2.428 439 c HN 0.720 nan 8.230 nan 0.000 0.564 440 L N 4.217 125.534 121.223 0.157 0.000 2.317 440 L HA 0.437 4.774 4.340 -0.005 0.000 0.281 440 L C -1.913 175.153 176.870 0.327 0.000 1.024 440 L CA -1.404 53.582 54.840 0.242 0.000 0.810 440 L CB 1.549 43.752 42.059 0.240 0.000 1.240 440 L HN 0.457 nan 8.230 nan 0.000 0.427 441 P HA 0.101 nan 4.420 nan 0.000 0.272 441 P C -1.484 175.842 177.300 0.042 0.000 1.223 441 P CA -0.354 62.815 63.100 0.115 0.000 0.784 441 P CB 0.948 32.630 31.700 -0.030 0.000 0.923 442 D N -0.230 120.086 120.400 -0.140 0.000 2.487 442 D HA 0.262 4.899 4.640 -0.005 0.000 0.262 442 D C 1.420 177.383 176.300 -0.562 0.000 1.130 442 D CA -0.904 53.006 54.000 -0.151 0.000 1.038 442 D CB 0.808 41.545 40.800 -0.106 0.000 1.142 442 D HN 0.229 nan 8.370 nan 0.000 0.575 443 R N -0.511 119.653 120.500 -0.560 0.000 2.083 443 R HA -0.213 4.124 4.340 -0.005 0.000 0.237 443 R C 2.295 178.254 176.300 -0.569 0.000 1.137 443 R CA 2.508 58.083 56.100 -0.875 0.000 0.951 443 R CB -0.772 29.380 30.300 -0.247 0.000 0.851 443 R HN 0.649 nan 8.270 nan 0.000 0.434 444 E N -0.195 119.795 120.200 -0.351 0.000 2.051 444 E HA -0.158 4.189 4.350 -0.005 0.000 0.192 444 E C 1.935 178.338 176.600 -0.329 0.000 0.991 444 E CA 1.836 58.062 56.400 -0.290 0.000 0.799 444 E CB -1.333 28.234 29.700 -0.221 0.000 0.748 444 E HN 0.609 nan 8.360 nan 0.000 0.449 445 T N 0.197 114.527 114.554 -0.373 0.000 2.746 445 T HA 0.077 4.424 4.350 -0.005 0.000 0.267 445 T C 2.384 176.841 174.700 -0.406 0.000 1.039 445 T CA 1.646 63.492 62.100 -0.423 0.000 1.142 445 T CB -0.426 68.050 68.868 -0.654 0.000 0.866 445 T HN 0.604 nan 8.240 nan 0.000 0.444 446 A N 1.453 123.989 122.820 -0.473 0.000 1.902 446 A HA 0.171 4.488 4.320 -0.005 0.000 0.217 446 A C 2.643 180.025 177.584 -0.337 0.000 1.181 446 A CA 1.794 53.584 52.037 -0.412 0.000 0.623 446 A CB -1.081 17.581 19.000 -0.564 0.000 0.818 446 A HN 0.505 nan 8.150 nan 0.000 0.443 447 A N 0.261 122.878 122.820 -0.339 0.000 1.902 447 A HA -0.079 4.238 4.320 -0.005 0.000 0.217 447 A C 2.507 179.946 177.584 -0.243 0.000 1.181 447 A CA 2.336 54.220 52.037 -0.255 0.000 0.623 447 A CB -0.860 18.003 19.000 -0.227 0.000 0.818 447 A HN 0.941 nan 8.150 nan 0.000 0.443 448 S N -0.489 115.075 115.700 -0.225 0.000 2.414 448 S HA 0.070 4.537 4.470 -0.005 0.000 0.227 448 S C 1.742 176.238 174.600 -0.174 0.000 1.022 448 S CA 1.225 59.338 58.200 -0.145 0.000 0.958 448 S CB -0.425 62.746 63.200 -0.048 0.000 0.797 448 S HN 0.430 nan 8.310 nan 0.000 0.493 449 L N 0.127 121.223 121.223 -0.211 0.000 2.316 449 L HA 0.340 4.677 4.340 -0.005 0.000 0.207 449 L C 0.927 177.593 176.870 -0.341 0.000 1.070 449 L CA 0.110 54.828 54.840 -0.204 0.000 0.820 449 L CB -0.142 41.837 42.059 -0.134 0.000 0.992 449 L HN 0.285 nan 8.230 nan 0.000 0.466 450 L N 2.862 123.862 121.223 -0.373 0.000 2.391 450 L HA 0.226 4.563 4.340 -0.005 0.000 0.249 450 L C -0.588 176.021 176.870 -0.435 0.000 1.308 450 L CA 0.856 55.429 54.840 -0.445 0.000 1.209 450 L CB -0.697 41.062 42.059 -0.500 0.000 1.401 450 L HN 0.367 nan 8.230 nan 0.000 0.416 451 Q N 1.756 121.250 119.800 -0.510 0.000 2.372 451 Q HA 0.535 4.872 4.340 -0.005 0.000 0.273 451 Q C -0.174 175.664 176.000 -0.270 0.000 1.078 451 Q CA -0.859 54.671 55.803 -0.455 0.000 0.806 451 Q CB 2.254 30.576 28.738 -0.694 0.000 1.332 451 Q HN 0.543 nan 8.270 nan 0.000 0.435 452 A N 0.859 123.591 122.820 -0.146 0.000 2.567 452 A HA 0.376 4.694 4.320 -0.005 0.000 0.240 452 A C 1.238 178.851 177.584 0.049 0.000 1.053 452 A CA 1.406 53.413 52.037 -0.050 0.000 0.755 452 A CB -0.650 18.324 19.000 -0.043 0.000 0.978 452 A HN 1.107 nan 8.150 nan 0.000 0.507 453 G N 1.048 109.893 108.800 0.075 0.000 2.349 453 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.213 453 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.213 453 G C 0.174 175.174 174.900 0.168 0.000 1.044 453 G CA 0.214 45.383 45.100 0.115 0.000 0.633 453 G HN 0.805 nan 8.290 nan 0.000 0.506 454 Y N 2.138 122.404 120.300 -0.057 0.000 2.480 454 Y HA 0.539 5.086 4.550 -0.005 0.000 0.338 454 Y C 1.248 177.132 175.900 -0.027 0.000 1.220 454 Y CA -0.074 57.992 58.100 -0.057 0.000 1.430 454 Y CB 0.551 38.967 38.460 -0.073 0.000 1.311 454 Y HN 0.144 nan 8.280 nan 0.000 0.575 455 K N 1.220 121.668 120.400 0.080 0.000 2.123 455 K HA 0.670 4.987 4.320 -0.005 0.000 0.259 455 K C 0.133 176.738 176.600 0.009 0.000 0.960 455 K CA -0.623 55.696 56.287 0.053 0.000 0.872 455 K CB 1.598 34.099 32.500 0.001 0.000 1.079 455 K HN 0.866 nan 8.250 nan 0.000 0.440 456 G N 0.936 109.675 108.800 -0.102 0.000 2.714 456 G HA2 0.534 4.491 3.960 -0.005 0.000 0.292 456 G HA3 0.534 4.491 3.960 -0.005 0.000 0.292 456 G C -1.436 173.078 174.900 -0.644 0.000 1.308 456 G CA -0.646 44.093 45.100 -0.602 0.000 0.964 456 G HN 0.519 nan 8.290 nan 0.000 0.484 457 R N -0.305 119.783 120.500 -0.686 0.000 2.561 457 R HA 0.636 4.973 4.340 -0.005 0.000 0.297 457 R C -1.579 174.523 176.300 -0.330 0.000 0.969 457 R CA -0.433 55.460 56.100 -0.345 0.000 0.879 457 R CB 2.080 32.313 30.300 -0.111 0.000 1.178 457 R HN 0.330 nan 8.270 nan 0.000 0.445 458 V N 2.983 122.811 119.914 -0.144 0.000 2.628 458 V HA 0.545 4.662 4.120 -0.005 0.000 0.306 458 V C -0.288 175.795 176.094 -0.019 0.000 1.045 458 V CA -0.636 61.672 62.300 0.012 0.000 0.905 458 V CB 2.036 33.968 31.823 0.183 0.000 0.997 458 V HN 0.997 nan 8.190 nan 0.000 0.436 459 T N 0.468 115.011 114.554 -0.018 0.000 2.893 459 T HA 0.945 5.292 4.350 -0.005 0.000 0.293 459 T C -0.164 174.439 174.700 -0.161 0.000 1.027 459 T CA -0.206 61.813 62.100 -0.134 0.000 0.988 459 T CB 2.055 70.816 68.868 -0.179 0.000 1.043 459 T HN 1.345 nan 8.240 nan 0.000 0.461 460 G N 0.302 108.906 108.800 -0.327 0.000 2.428 460 G HA2 0.505 4.462 3.960 -0.005 0.000 0.304 460 G HA3 0.505 4.462 3.960 -0.005 0.000 0.304 460 G C -2.040 172.585 174.900 -0.460 0.000 1.303 460 G CA -0.944 43.976 45.100 -0.299 0.000 0.825 460 G HN 0.651 nan 8.290 nan 0.000 0.484 477 P HA 0.335 nan 4.420 nan 0.000 0.269 477 P C 0.819 178.176 177.300 0.095 0.000 1.217 477 P CA 0.493 63.628 63.100 0.058 0.000 0.783 477 P CB 1.189 32.914 31.700 0.041 0.000 0.898 478 S N -0.954 114.796 115.700 0.083 0.000 2.505 478 S HA 0.160 4.627 4.470 -0.005 0.000 0.216 478 S C 0.631 175.319 174.600 0.146 0.000 1.018 478 S CA 0.033 58.293 58.200 0.100 0.000 0.911 478 S CB -0.451 62.785 63.200 0.060 0.000 0.818 478 S HN 0.378 nan 8.310 nan 0.000 0.497 479 V N -0.262 119.698 119.914 0.075 0.000 2.975 479 V HA 0.706 4.823 4.120 -0.005 0.000 0.318 479 V C 0.089 176.119 176.094 -0.107 0.000 1.077 479 V CA -1.467 60.803 62.300 -0.050 0.000 1.000 479 V CB 0.922 32.553 31.823 -0.321 0.000 1.066 479 V HN 0.292 nan 8.190 nan 0.000 0.452 480 L N 3.024 124.061 121.223 -0.309 0.000 2.578 480 L HA 0.192 4.529 4.340 -0.005 0.000 0.279 480 L C 0.321 176.890 176.870 -0.503 0.000 1.227 480 L CA 1.157 55.510 54.840 -0.812 0.000 0.900 480 L CB -0.158 41.489 42.059 -0.687 0.000 1.144 480 L HN 0.839 nan 8.230 nan 0.000 0.496 481 Q N 3.872 123.371 119.800 -0.501 0.000 2.222 481 Q HA 0.541 4.879 4.340 -0.005 0.000 0.252 481 Q C -1.025 174.835 176.000 -0.234 0.000 0.926 481 Q CA -0.444 55.201 55.803 -0.263 0.000 0.899 481 Q CB 2.234 30.869 28.738 -0.172 0.000 1.250 481 Q HN 0.562 nan 8.270 nan 0.000 0.441 482 V N 2.225 122.049 119.914 -0.150 0.000 2.686 482 V HA 0.633 4.750 4.120 -0.005 0.000 0.306 482 V C -1.329 174.727 176.094 -0.064 0.000 1.065 482 V CA -0.535 61.691 62.300 -0.123 0.000 0.894 482 V CB 2.124 33.862 31.823 -0.142 0.000 1.004 482 V HN 0.524 nan 8.190 nan 0.000 0.424 483 V N 6.041 125.933 119.914 -0.037 0.000 2.876 483 V HA 0.654 4.771 4.120 -0.005 0.000 0.312 483 V C -0.710 175.390 176.094 0.009 0.000 1.085 483 V CA -0.937 61.368 62.300 0.009 0.000 0.945 483 V CB 2.601 34.453 31.823 0.047 0.000 1.017 483 V HN 0.884 nan 8.190 nan 0.000 0.428 484 N N 3.584 122.310 118.700 0.044 0.000 2.372 484 N HA 0.751 5.488 4.740 -0.005 0.000 0.291 484 N C -1.233 174.339 175.510 0.103 0.000 1.024 484 N CA -0.328 52.742 53.050 0.033 0.000 0.873 484 N CB 2.386 40.904 38.487 0.052 0.000 1.206 484 N HN 0.514 nan 8.380 nan 0.000 0.486 485 L N 2.290 123.560 121.223 0.080 0.000 2.388 485 L HA 0.615 4.952 4.340 -0.005 0.000 0.264 485 L C -2.406 174.528 176.870 0.107 0.000 0.998 485 L CA -1.912 53.009 54.840 0.135 0.000 0.817 485 L CB 3.062 45.242 42.059 0.201 0.000 1.338 485 L HN 0.256 nan 8.230 nan 0.000 0.414 486 P HA 0.318 nan 4.420 nan 0.000 0.288 486 P C -0.665 176.648 177.300 0.022 0.000 1.267 486 P CA -0.407 62.696 63.100 0.005 0.000 0.815 486 P CB 1.449 33.098 31.700 -0.085 0.000 0.989 487 I N 2.030 122.641 120.570 0.067 0.000 2.588 487 I HA 0.097 4.264 4.170 -0.005 0.000 0.283 487 I C 0.575 176.670 176.117 -0.037 0.000 1.119 487 I CA -0.253 61.055 61.300 0.013 0.000 1.419 487 I CB 0.663 38.631 38.000 -0.053 0.000 1.394 487 I HN 0.044 nan 8.210 nan 0.000 0.562 488 V N 5.611 125.482 119.914 -0.073 0.000 2.547 488 V HA 0.185 4.302 4.120 -0.005 0.000 0.299 488 V C -0.048 175.983 176.094 -0.104 0.000 1.040 488 V CA -0.862 61.375 62.300 -0.105 0.000 0.913 488 V CB 1.686 33.395 31.823 -0.189 0.000 0.992 488 V HN 0.642 nan 8.190 nan 0.000 0.449 489 E N 2.353 122.505 120.200 -0.079 0.000 2.465 489 E HA 0.050 4.397 4.350 -0.005 0.000 0.260 489 E C 1.150 177.709 176.600 -0.068 0.000 0.980 489 E CA 0.214 56.578 56.400 -0.060 0.000 0.927 489 E CB 0.304 29.981 29.700 -0.038 0.000 0.934 489 E HN 0.506 nan 8.360 nan 0.000 0.459 490 R N 4.639 125.119 120.500 -0.034 0.000 2.113 490 R HA -0.174 4.163 4.340 -0.005 0.000 0.244 490 R C -0.841 175.451 176.300 -0.012 0.000 1.142 490 R CA 1.782 57.877 56.100 -0.009 0.000 0.953 490 R CB -0.902 29.416 30.300 0.029 0.000 0.860 490 R HN 0.454 nan 8.270 nan 0.000 0.438 491 P HA -0.148 nan 4.420 nan 0.000 0.217 491 P C 1.181 178.470 177.300 -0.018 0.000 1.148 491 P CA 1.160 64.257 63.100 -0.004 0.000 0.828 491 P CB 0.074 31.773 31.700 -0.002 0.000 0.783 492 V N -1.117 118.766 119.914 -0.053 0.000 2.379 492 V HA -0.225 3.892 4.120 -0.005 0.000 0.245 492 V C 2.492 178.473 176.094 -0.188 0.000 1.044 492 V CA 1.761 64.008 62.300 -0.089 0.000 1.036 492 V CB -1.357 30.405 31.823 -0.100 0.000 0.664 492 V HN 0.205 nan 8.190 nan 0.000 0.453 493 c N -0.160 118.302 118.600 -0.230 0.000 2.436 493 c HA -0.163 4.404 4.570 -0.005 0.000 0.277 493 c C 2.778 176.894 174.090 0.043 0.000 1.241 493 c CA 1.004 57.192 56.329 -0.235 0.000 1.721 493 c CB -0.882 41.542 42.510 -0.144 0.000 2.043 493 c HN 0.485 nan 8.230 nan 0.000 0.472 494 K N 1.098 121.537 120.400 0.064 0.000 2.034 494 K HA -0.229 4.088 4.320 -0.005 0.000 0.214 494 K C 1.506 178.150 176.600 0.073 0.000 1.051 494 K CA 2.235 58.572 56.287 0.083 0.000 0.931 494 K CB -0.563 31.968 32.500 0.052 0.000 0.715 494 K HN 0.564 nan 8.250 nan 0.000 0.446 495 D N -0.845 119.584 120.400 0.047 0.000 2.311 495 D HA -0.107 4.530 4.640 -0.005 0.000 0.212 495 D C 1.256 177.615 176.300 0.099 0.000 0.972 495 D CA 1.274 55.310 54.000 0.060 0.000 0.887 495 D CB 0.062 40.891 40.800 0.048 0.000 0.915 495 D HN 0.288 nan 8.370 nan 0.000 0.497 496 S N -2.335 113.441 115.700 0.126 0.000 2.548 496 S HA 0.100 4.567 4.470 -0.005 0.000 0.215 496 S C 0.754 175.488 174.600 0.224 0.000 0.976 496 S CA -0.129 58.203 58.200 0.220 0.000 0.908 496 S CB 0.513 63.916 63.200 0.338 0.000 0.781 496 S HN 0.131 nan 8.310 nan 0.000 0.519 497 T N -0.848 113.812 114.554 0.177 0.000 2.883 497 T HA 0.598 4.945 4.350 -0.005 0.000 0.301 497 T C 0.663 175.406 174.700 0.072 0.000 1.158 497 T CA 0.019 62.206 62.100 0.145 0.000 1.007 497 T CB 1.749 70.728 68.868 0.185 0.000 1.186 497 T HN 0.164 nan 8.240 nan 0.000 0.499 498 R N 1.941 122.460 120.500 0.032 0.000 2.246 498 R HA 0.466 4.804 4.340 -0.005 0.000 0.199 498 R C 1.167 177.434 176.300 -0.054 0.000 0.984 498 R CA 0.658 56.754 56.100 -0.007 0.000 1.015 498 R CB -1.018 29.273 30.300 -0.014 0.000 0.930 498 R HN 0.750 nan 8.270 nan 0.000 0.475 499 I N 1.570 122.081 120.570 -0.098 0.000 2.648 499 I HA 0.088 4.255 4.170 -0.005 0.000 0.284 499 I C 0.824 176.871 176.117 -0.117 0.000 1.153 499 I CA -0.334 60.840 61.300 -0.209 0.000 1.426 499 I CB 1.130 38.824 38.000 -0.510 0.000 1.381 499 I HN 0.305 nan 8.210 nan 0.000 0.571 500 R N 6.535 126.960 120.500 -0.125 0.000 2.343 500 R HA 0.230 4.567 4.340 -0.005 0.000 0.326 500 R C -0.627 175.663 176.300 -0.017 0.000 1.055 500 R CA -0.517 55.547 56.100 -0.060 0.000 0.961 500 R CB 0.240 30.497 30.300 -0.072 0.000 0.978 500 R HN 0.424 nan 8.270 nan 0.000 0.443 501 I N 4.242 124.842 120.570 0.049 0.000 2.472 501 I HA 0.148 4.315 4.170 -0.005 0.000 0.290 501 I C 1.046 177.219 176.117 0.093 0.000 1.016 501 I CA -0.019 61.356 61.300 0.124 0.000 1.348 501 I CB 1.089 39.198 38.000 0.181 0.000 1.417 501 I HN 0.730 nan 8.210 nan 0.000 0.521 502 T N 0.201 114.821 114.554 0.110 0.000 2.883 502 T HA 0.364 4.711 4.350 -0.005 0.000 0.284 502 T C 0.552 175.309 174.700 0.094 0.000 1.041 502 T CA -0.653 61.491 62.100 0.073 0.000 1.007 502 T CB 1.776 70.668 68.868 0.041 0.000 1.220 502 T HN 0.437 nan 8.240 nan 0.000 0.552 503 D N 0.466 120.900 120.400 0.057 0.000 2.350 503 D HA -0.020 4.617 4.640 -0.005 0.000 0.216 503 D C 1.039 177.373 176.300 0.057 0.000 0.968 503 D CA 0.587 54.620 54.000 0.053 0.000 0.894 503 D CB -0.104 40.696 40.800 0.001 0.000 0.909 503 D HN 0.456 nan 8.370 nan 0.000 0.520 504 N N -0.106 118.634 118.700 0.067 0.000 2.322 504 N HA 0.082 4.820 4.740 -0.005 0.000 0.194 504 N C 0.366 176.009 175.510 0.221 0.000 1.126 504 N CA 0.244 53.347 53.050 0.088 0.000 0.845 504 N CB 0.622 39.118 38.487 0.015 0.000 0.976 504 N HN 0.289 nan 8.380 nan 0.000 0.475 505 M N -0.181 119.572 119.600 0.255 0.000 2.691 505 M HA 0.526 5.003 4.480 -0.005 0.000 0.293 505 M C -1.165 175.326 176.300 0.319 0.000 1.259 505 M CA -1.071 54.375 55.300 0.243 0.000 0.827 505 M CB 2.505 35.241 32.600 0.226 0.000 1.753 505 M HN -0.055 nan 8.290 nan 0.000 0.465 506 F N -0.511 119.481 119.950 0.070 0.000 2.668 506 F HA 0.845 5.369 4.527 -0.005 0.000 0.309 506 F C -1.224 174.478 175.800 -0.164 0.000 1.117 506 F CA -1.397 56.566 58.000 -0.062 0.000 0.951 506 F CB 0.867 39.759 39.000 -0.180 0.000 1.323 506 F HN 0.898 nan 8.300 nan 0.000 0.451 507 c N 2.027 120.534 118.600 -0.155 0.000 2.848 507 c HA 1.046 5.613 4.570 -0.005 0.000 0.317 507 c C -0.618 173.352 174.090 -0.200 0.000 1.260 507 c CA 0.131 56.162 56.329 -0.496 0.000 1.656 507 c CB 0.923 42.689 42.510 -1.241 0.000 2.174 507 c HN 1.718 nan 8.230 nan 0.000 0.479 508 A N 1.354 124.099 122.820 -0.125 0.000 2.587 508 A HA 1.041 5.358 4.320 -0.005 0.000 0.293 508 A C 0.047 177.675 177.584 0.072 0.000 1.087 508 A CA 0.412 52.458 52.037 0.014 0.000 0.692 508 A CB 0.957 20.024 19.000 0.112 0.000 1.291 508 A HN 3.131 nan 8.150 nan 0.000 0.407 509 G N -0.931 107.852 108.800 -0.028 0.000 2.297 509 G HA2 0.376 4.333 3.960 -0.005 0.000 0.209 509 G HA3 0.376 4.333 3.960 -0.005 0.000 0.209 509 G C -1.411 173.243 174.900 -0.409 0.000 1.267 509 G CA -0.183 44.862 45.100 -0.092 0.000 1.127 509 G HN 1.469 nan 8.290 nan 0.000 0.498 510 Y N 0.139 120.409 120.300 -0.050 0.000 2.581 510 Y HA 0.682 5.229 4.550 -0.005 0.000 0.345 510 Y C 0.533 176.023 175.900 -0.683 0.000 1.036 510 Y CA -0.730 57.265 58.100 -0.175 0.000 1.042 510 Y CB 1.921 40.332 38.460 -0.080 0.000 1.289 510 Y HN 0.663 nan 8.280 nan 0.000 0.471 511 K N 3.032 123.164 120.400 -0.448 0.000 2.451 511 K HA 0.207 4.524 4.320 -0.005 0.000 0.280 511 K C -2.629 173.800 176.600 -0.286 0.000 1.020 511 K CA -1.231 54.712 56.287 -0.573 0.000 1.008 511 K CB 0.336 32.785 32.500 -0.085 0.000 0.917 511 K HN 0.285 nan 8.250 nan 0.000 0.478 512 P HA 0.033 nan 4.420 nan 0.000 0.272 512 P C -0.858 176.419 177.300 -0.039 0.000 1.223 512 P CA -0.217 62.823 63.100 -0.100 0.000 0.784 512 P CB 0.575 32.247 31.700 -0.048 0.000 0.923 524 D N 1.210 121.681 120.400 0.119 0.000 2.676 524 D HA 0.382 5.019 4.640 -0.005 0.000 0.239 524 D C 1.341 177.726 176.300 0.141 0.000 1.213 524 D CA 0.550 54.629 54.000 0.131 0.000 0.835 524 D CB 0.133 41.000 40.800 0.111 0.000 1.009 524 D HN 0.701 nan 8.370 nan 0.000 0.479 525 A N 0.005 122.913 122.820 0.148 0.000 2.565 525 A HA 0.360 4.677 4.320 -0.005 0.000 0.237 525 A C 1.693 179.343 177.584 0.110 0.000 1.053 525 A CA 0.840 52.979 52.037 0.170 0.000 0.755 525 A CB 0.060 19.224 19.000 0.274 0.000 0.980 525 A HN 0.500 nan 8.150 nan 0.000 0.506 526 G N 1.384 110.250 108.800 0.111 0.000 2.253 526 G HA2 -0.035 3.922 3.960 -0.005 0.000 0.251 526 G HA3 -0.035 3.922 3.960 -0.005 0.000 0.251 526 G C 1.088 176.077 174.900 0.149 0.000 0.998 526 G CA 0.605 45.758 45.100 0.088 0.000 0.621 526 G HN 2.044 nan 8.290 nan 0.000 0.524 527 G N 0.943 109.846 108.800 0.172 0.000 2.651 527 G HA2 0.585 4.543 3.960 -0.005 0.000 0.260 527 G HA3 0.585 4.543 3.960 -0.005 0.000 0.260 527 G C -2.025 173.018 174.900 0.238 0.000 1.216 527 G CA -0.115 45.103 45.100 0.196 0.000 0.913 527 G HN 0.426 nan 8.290 nan 0.000 0.535 528 P HA 0.363 nan 4.420 nan 0.000 0.287 528 P C -1.582 175.891 177.300 0.288 0.000 1.270 528 P CA -0.617 62.640 63.100 0.262 0.000 0.844 528 P CB 1.782 33.615 31.700 0.221 0.000 1.068 529 F N 4.020 124.052 119.950 0.137 0.000 2.403 529 F HA 0.424 4.947 4.527 -0.005 0.000 0.355 529 F C -0.705 175.147 175.800 0.088 0.000 1.119 529 F CA -0.677 57.349 58.000 0.045 0.000 1.007 529 F CB 0.890 39.788 39.000 -0.171 0.000 1.194 529 F HN 0.175 nan 8.300 nan 0.000 0.443 530 V N 4.359 124.222 119.914 -0.085 0.000 2.919 530 V HA 0.727 4.844 4.120 -0.005 0.000 0.316 530 V C -0.732 175.413 176.094 0.085 0.000 1.077 530 V CA -0.930 61.421 62.300 0.086 0.000 0.977 530 V CB 2.078 33.998 31.823 0.163 0.000 1.039 530 V HN 0.836 nan 8.190 nan 0.000 0.441 531 M N 2.548 122.279 119.600 0.218 0.000 2.446 531 M HA 0.525 5.002 4.480 -0.005 0.000 0.294 531 M C -0.910 175.362 176.300 -0.047 0.000 1.158 531 M CA -0.528 54.826 55.300 0.090 0.000 0.899 531 M CB 2.754 35.381 32.600 0.046 0.000 1.687 531 M HN 0.806 nan 8.290 nan 0.000 0.455 532 K N 1.409 121.514 120.400 -0.491 0.000 2.211 532 K HA 0.396 4.713 4.320 -0.005 0.000 0.275 532 K C -0.416 175.942 176.600 -0.404 0.000 1.024 532 K CA -0.168 55.608 56.287 -0.851 0.000 0.887 532 K CB 1.439 32.986 32.500 -1.588 0.000 1.084 532 K HN 0.671 nan 8.250 nan 0.000 0.463 533 S N 4.898 120.471 115.700 -0.213 0.000 2.505 533 S HA 0.195 4.662 4.470 -0.005 0.000 0.276 533 S C -1.465 172.967 174.600 -0.281 0.000 1.274 533 S CA -1.472 56.644 58.200 -0.141 0.000 1.053 533 S CB 0.788 64.046 63.200 0.098 0.000 0.919 533 S HN 0.589 nan 8.310 nan 0.000 0.490 534 P HA 0.082 nan 4.420 nan 0.000 0.241 534 P C 0.493 177.455 177.300 -0.563 0.000 1.191 534 P CA 0.483 63.233 63.100 -0.584 0.000 0.771 534 P CB -0.005 31.243 31.700 -0.752 0.000 0.929 535 F N 1.612 121.529 119.950 -0.054 0.000 2.446 535 F HA 0.091 4.615 4.527 -0.005 0.000 0.292 535 F C 1.719 177.510 175.800 -0.014 0.000 1.096 535 F CA 0.804 58.783 58.000 -0.036 0.000 1.438 535 F CB -0.861 38.111 39.000 -0.046 0.000 1.107 535 F HN 0.049 nan 8.300 nan 0.000 0.546 536 N N -1.681 117.106 118.700 0.145 0.000 2.118 536 N HA 0.079 4.816 4.740 -0.005 0.000 0.226 536 N C 0.142 175.684 175.510 0.053 0.000 1.305 536 N CA 0.242 53.359 53.050 0.112 0.000 0.890 536 N CB -0.482 38.099 38.487 0.157 0.000 1.118 536 N HN 0.013 nan 8.380 nan 0.000 0.511 537 N N -0.096 118.595 118.700 -0.014 0.000 2.828 537 N HA -0.200 4.537 4.740 -0.005 0.000 0.248 537 N C -1.159 174.296 175.510 -0.093 0.000 1.044 537 N CA 0.747 53.750 53.050 -0.077 0.000 0.851 537 N CB -0.852 37.618 38.487 -0.028 0.000 1.136 537 N HN 0.498 nan 8.380 nan 0.000 0.572 538 R N -0.876 119.597 120.500 -0.045 0.000 2.536 538 R HA 0.393 4.731 4.340 -0.005 0.000 0.279 538 R C -0.481 175.709 176.300 -0.183 0.000 1.001 538 R CA -0.515 55.535 56.100 -0.083 0.000 1.027 538 R CB 0.595 30.811 30.300 -0.140 0.000 1.096 538 R HN 0.114 nan 8.270 nan 0.000 0.502 539 W N 1.744 122.941 121.300 -0.172 0.000 2.316 539 W HA 0.262 4.920 4.660 -0.004 0.000 0.311 539 W C -0.501 175.746 176.519 -0.454 0.000 1.217 539 W CA 0.075 57.294 57.345 -0.209 0.000 1.199 539 W CB 0.564 29.881 29.460 -0.238 0.000 1.202 539 W HN 0.395 nan 8.180 nan 0.000 0.528 540 Y N 1.235 121.547 120.300 0.019 0.000 2.446 540 Y HA 0.216 4.763 4.550 -0.005 0.000 0.345 540 Y C 0.121 176.012 175.900 -0.015 0.000 0.984 540 Y CA -1.389 56.693 58.100 -0.031 0.000 1.058 540 Y CB 1.837 40.287 38.460 -0.016 0.000 1.220 540 Y HN 0.310 nan 8.280 nan 0.000 0.455 541 Q N 3.442 123.306 119.800 0.107 0.000 2.377 541 Q HA 0.208 4.545 4.340 -0.005 0.000 0.249 541 Q C -0.012 176.124 176.000 0.226 0.000 1.005 541 Q CA -0.393 55.489 55.803 0.132 0.000 0.912 541 Q CB 0.582 29.366 28.738 0.077 0.000 1.223 541 Q HN 0.753 nan 8.270 nan 0.000 0.459 542 M N 1.914 121.678 119.600 0.273 0.000 2.476 542 M HA 0.268 4.745 4.480 -0.005 0.000 0.262 542 M C 0.730 177.226 176.300 0.326 0.000 1.111 542 M CA 0.555 55.979 55.300 0.206 0.000 1.127 542 M CB 0.071 32.712 32.600 0.068 0.000 1.376 542 M HN 0.579 nan 8.290 nan 0.000 0.465 543 G N 0.127 109.199 108.800 0.453 0.000 2.695 543 G HA2 0.708 4.665 3.960 -0.005 0.000 0.290 543 G HA3 0.708 4.665 3.960 -0.005 0.000 0.290 543 G C -1.520 173.597 174.900 0.361 0.000 1.410 543 G CA -0.628 44.731 45.100 0.431 0.000 0.844 543 G HN 0.122 nan 8.290 nan 0.000 0.478 544 I N 0.814 121.568 120.570 0.306 0.000 2.436 544 I HA 0.251 4.418 4.170 -0.005 0.000 0.289 544 I C 0.053 176.329 176.117 0.266 0.000 1.010 544 I CA -1.025 60.444 61.300 0.282 0.000 1.098 544 I CB 2.246 40.376 38.000 0.216 0.000 1.266 544 I HN 0.132 nan 8.210 nan 0.000 0.434 545 V N 5.389 125.476 119.914 0.287 0.000 2.475 545 V HA -0.070 4.047 4.120 -0.005 0.000 0.292 545 V C 0.989 177.118 176.094 0.059 0.000 1.003 545 V CA 0.781 63.128 62.300 0.079 0.000 1.120 545 V CB 0.714 32.621 31.823 0.140 0.000 0.937 545 V HN 0.978 nan 8.190 nan 0.000 0.476 546 S N 5.456 121.112 115.700 -0.073 0.000 2.694 546 S HA 0.282 4.749 4.470 -0.005 0.000 0.225 546 S C 0.220 174.938 174.600 0.196 0.000 1.012 546 S CA 0.118 58.418 58.200 0.167 0.000 0.896 546 S CB 0.408 63.738 63.200 0.216 0.000 0.838 546 S HN 0.872 nan 8.310 nan 0.000 0.604 547 W N -0.498 120.719 121.300 -0.139 0.000 2.962 547 W HA 0.598 5.255 4.660 -0.006 0.000 0.405 547 W C -0.005 176.510 176.519 -0.006 0.000 1.121 547 W CA -0.437 56.834 57.345 -0.124 0.000 1.164 547 W CB 0.037 29.379 29.460 -0.197 0.000 1.489 547 W HN 0.809 nan 8.180 nan 0.000 0.599 552 D N 0.230 120.677 120.400 0.079 0.000 2.398 552 D HA 0.608 5.245 4.640 -0.005 0.000 0.247 552 D C 1.113 177.444 176.300 0.052 0.000 1.227 552 D CA 0.249 54.285 54.000 0.061 0.000 0.980 552 D CB 0.552 41.378 40.800 0.043 0.000 1.106 552 D HN 0.858 nan 8.370 nan 0.000 0.493 553 R N -0.862 119.654 120.500 0.028 0.000 3.457 553 R HA 0.416 4.753 4.340 -0.005 0.000 0.218 553 R C 1.257 177.549 176.300 -0.014 0.000 1.833 553 R CA 1.519 57.618 56.100 -0.002 0.000 1.554 553 R CB -1.852 28.434 30.300 -0.022 0.000 1.143 553 R HN 0.790 nan 8.270 nan 0.000 0.557 554 D N -0.770 119.628 120.400 -0.004 0.000 2.429 554 D HA 0.415 5.052 4.640 -0.005 0.000 0.242 554 D C 1.067 177.351 176.300 -0.026 0.000 1.076 554 D CA 0.909 54.902 54.000 -0.011 0.000 0.955 554 D CB 0.194 40.994 40.800 0.000 0.000 1.076 554 D HN 0.936 nan 8.370 nan 0.000 0.448 555 G N -0.522 108.262 108.800 -0.026 0.000 2.505 555 G HA2 0.466 4.423 3.960 -0.005 0.000 0.292 555 G HA3 0.466 4.423 3.960 -0.005 0.000 0.292 555 G C -1.315 173.538 174.900 -0.078 0.000 1.332 555 G CA -0.148 44.917 45.100 -0.058 0.000 1.286 555 G HN 0.438 nan 8.290 nan 0.000 0.606 556 K N 2.226 122.579 120.400 -0.079 0.000 2.535 556 K HA 0.483 4.800 4.320 -0.005 0.000 0.250 556 K C -1.642 174.915 176.600 -0.072 0.000 0.948 556 K CA -0.882 55.369 56.287 -0.061 0.000 0.796 556 K CB 1.873 34.393 32.500 0.033 0.000 1.216 556 K HN 0.512 nan 8.250 nan 0.000 0.432 557 Y N 1.627 121.921 120.300 -0.009 0.000 2.353 557 Y HA 0.376 4.923 4.550 -0.005 0.000 0.340 557 Y C 0.849 176.579 175.900 -0.284 0.000 0.972 557 Y CA -1.023 56.976 58.100 -0.168 0.000 1.157 557 Y CB 2.020 40.373 38.460 -0.178 0.000 1.157 557 Y HN 0.725 nan 8.280 nan 0.000 0.495 558 G N 3.236 111.927 108.800 -0.181 0.000 2.389 558 G HA2 0.561 4.518 3.960 -0.005 0.000 0.328 558 G HA3 0.561 4.518 3.960 -0.005 0.000 0.328 558 G C -1.505 172.834 174.900 -0.935 0.000 1.133 558 G CA -0.374 44.482 45.100 -0.406 0.000 0.891 558 G HN 0.436 nan 8.290 nan 0.000 0.485 559 F N 0.327 119.629 119.950 -1.081 0.000 2.469 559 F HA 0.552 5.076 4.527 -0.005 0.000 0.332 559 F C -0.478 174.564 175.800 -1.262 0.000 1.103 559 F CA -0.488 56.800 58.000 -1.187 0.000 0.979 559 F CB 2.068 39.945 39.000 -1.872 0.000 1.137 559 F HN 0.334 nan 8.300 nan 0.000 0.463 560 Y N -0.016 119.863 120.300 -0.702 0.000 2.499 560 Y HA 0.426 4.973 4.550 -0.005 0.000 0.347 560 Y C 0.197 175.829 175.900 -0.447 0.000 0.987 560 Y CA -1.338 56.354 58.100 -0.681 0.000 1.044 560 Y CB 1.778 39.462 38.460 -1.293 0.000 1.245 560 Y HN 0.393 nan 8.280 nan 0.000 0.461 561 T N 2.519 117.078 114.554 0.008 0.000 2.834 561 T HA -0.044 4.303 4.350 -0.005 0.000 0.298 561 T C -0.206 174.646 174.700 0.254 0.000 0.966 561 T CA -0.107 62.074 62.100 0.135 0.000 1.141 561 T CB -0.237 68.725 68.868 0.156 0.000 0.905 561 T HN 0.455 nan 8.240 nan 0.000 0.535 562 H N 4.735 123.945 119.070 0.234 0.000 3.157 562 H HA 0.131 4.684 4.556 -0.005 0.000 0.260 562 H C 1.064 176.541 175.328 0.248 0.000 1.232 562 H CA -0.569 55.692 56.048 0.355 0.000 1.488 562 H CB -0.154 29.780 29.762 0.287 0.000 1.548 562 H HN 0.392 nan 8.280 nan 0.000 0.487 563 V N 5.998 126.179 119.914 0.446 0.000 2.287 563 V HA -0.306 3.811 4.120 -0.005 0.000 0.248 563 V C 2.240 178.539 176.094 0.341 0.000 1.053 563 V CA 1.980 64.491 62.300 0.353 0.000 1.027 563 V CB -0.930 31.076 31.823 0.305 0.000 0.646 563 V HN 0.609 nan 8.190 nan 0.000 0.447 564 F N 1.264 121.404 119.950 0.318 0.000 2.161 564 F HA -0.153 4.371 4.527 -0.005 0.000 0.300 564 F C 2.556 178.419 175.800 0.106 0.000 1.089 564 F CA 1.556 59.664 58.000 0.180 0.000 1.282 564 F CB -0.320 38.779 39.000 0.164 0.000 1.010 564 F HN -0.037 nan 8.300 nan 0.000 0.485 565 R N 0.340 120.791 120.500 -0.083 0.000 2.200 565 R HA -0.075 4.262 4.340 -0.005 0.000 0.234 565 R C 1.660 177.853 176.300 -0.178 0.000 1.127 565 R CA 1.169 57.095 56.100 -0.290 0.000 0.989 565 R CB -0.706 29.398 30.300 -0.326 0.000 0.869 565 R HN 0.390 nan 8.270 nan 0.000 0.459 566 L N -0.246 120.955 121.223 -0.036 0.000 2.857 566 L HA 0.185 4.522 4.340 -0.005 0.000 0.249 566 L C 1.976 178.957 176.870 0.184 0.000 1.172 566 L CA -0.100 54.802 54.840 0.104 0.000 0.980 566 L CB 0.157 42.310 42.059 0.157 0.000 1.299 566 L HN -0.057 nan 8.230 nan 0.000 0.535 567 K N 0.694 121.087 120.400 -0.013 0.000 2.147 567 K HA -0.148 4.169 4.320 -0.005 0.000 0.205 567 K C 1.914 178.574 176.600 0.099 0.000 1.049 567 K CA 1.042 57.334 56.287 0.009 0.000 0.936 567 K CB 0.285 32.651 32.500 -0.223 0.000 0.722 567 K HN 0.110 nan 8.250 nan 0.000 0.446 568 K N -0.010 120.429 120.400 0.065 0.000 2.032 568 K HA -0.209 4.108 4.320 -0.005 0.000 0.209 568 K C 1.785 178.495 176.600 0.184 0.000 1.048 568 K CA 1.542 57.906 56.287 0.128 0.000 0.927 568 K CB -0.576 31.971 32.500 0.079 0.000 0.712 568 K HN 0.378 nan 8.250 nan 0.000 0.441 569 W N 2.134 123.476 121.300 0.069 0.000 2.335 569 W HA -0.154 4.502 4.660 -0.006 0.000 0.311 569 W C 1.823 178.384 176.519 0.071 0.000 1.213 569 W CA 1.382 58.771 57.345 0.073 0.000 1.274 569 W CB -0.428 29.115 29.460 0.138 0.000 1.148 569 W HN -0.058 nan 8.180 nan 0.000 0.498 570 I N 0.482 121.100 120.570 0.081 0.000 2.163 570 I HA -0.409 3.759 4.170 -0.005 0.000 0.243 570 I C 2.714 178.755 176.117 -0.127 0.000 1.085 570 I CA 2.153 63.354 61.300 -0.164 0.000 1.347 570 I CB -0.948 37.144 38.000 0.154 0.000 1.044 570 I HN 0.191 nan 8.210 nan 0.000 0.408 571 Q N 1.530 121.430 119.800 0.167 0.000 2.061 571 Q HA -0.257 4.080 4.340 -0.005 0.000 0.204 571 Q C 2.183 178.159 176.000 -0.040 0.000 0.984 571 Q CA 1.790 57.725 55.803 0.220 0.000 0.846 571 Q CB 0.036 28.894 28.738 0.200 0.000 0.902 571 Q HN 0.438 nan 8.270 nan 0.000 0.421 572 K N -0.373 119.967 120.400 -0.099 0.000 2.057 572 K HA -0.123 4.194 4.320 -0.005 0.000 0.207 572 K C 2.124 178.610 176.600 -0.190 0.000 1.049 572 K CA 1.504 57.716 56.287 -0.126 0.000 0.931 572 K CB -0.066 32.389 32.500 -0.076 0.000 0.714 572 K HN 0.080 nan 8.250 nan 0.000 0.440 573 V N 1.852 121.528 119.914 -0.396 0.000 2.261 573 V HA -0.257 3.860 4.120 -0.005 0.000 0.246 573 V C 2.202 178.115 176.094 -0.303 0.000 1.047 573 V CA 1.740 63.780 62.300 -0.433 0.000 1.015 573 V CB -0.371 30.846 31.823 -1.011 0.000 0.642 573 V HN 0.279 nan 8.190 nan 0.000 0.446 574 I N 0.098 120.355 120.570 -0.521 0.000 2.252 574 I HA -0.202 3.965 4.170 -0.005 0.000 0.245 574 I C 2.041 178.082 176.117 -0.127 0.000 1.102 574 I CA 1.440 62.426 61.300 -0.522 0.000 1.385 574 I CB -0.541 36.996 38.000 -0.772 0.000 1.064 574 I HN 0.297 nan 8.210 nan 0.000 0.414 575 D N 0.079 120.416 120.400 -0.104 0.000 2.351 575 D HA -0.174 4.464 4.640 -0.005 0.000 0.216 575 D C 2.011 178.250 176.300 -0.101 0.000 0.968 575 D CA 0.680 54.642 54.000 -0.063 0.000 0.899 575 D CB -0.081 40.669 40.800 -0.084 0.000 0.907 575 D HN 0.236 nan 8.370 nan 0.000 0.514 576 Q N -1.326 118.378 119.800 -0.161 0.000 2.462 576 Q HA 0.170 4.507 4.340 -0.005 0.000 0.224 576 Q C 0.363 176.053 176.000 -0.516 0.000 0.911 576 Q CA 0.285 55.830 55.803 -0.430 0.000 0.925 576 Q CB 0.318 28.611 28.738 -0.741 0.000 1.063 576 Q HN 0.328 nan 8.270 nan 0.000 0.572 577 F N 0.000 119.982 119.950 0.053 0.000 2.286 577 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 577 F CA 0.000 58.117 58.000 0.194 0.000 1.383 577 F CB 0.000 39.169 39.000 0.281 0.000 1.145 577 F HN 0.000 nan 8.300 nan 0.000 0.574