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 2wqr_1_A DATA FIRST_RESID 228 DATA SEQUENCE DFTPPTVKIL QSSCDGGGHF PPTIQLcLVS GYTPGTIQIT WLEDGQVMDV DATA SEQUENCE DLSTASTTQE GELASTQSEL TLSQKHWLSD RTYTcQVTYQ GHTFEDSTKK DATA SEQUENCE CADSNPRGVS AYLSRPSPFD LFIRKSPTIT cLVVDLAPSK GTVQLTWSRA DATA SEQUENCE SGKPVNHSTR KEEKQRNGTL TVTSTLPVGT RDWIEGETYQ cRVTHPHLPR DATA SEQUENCE ALMRSTTKTS GPRAAPEVYA FATPEWPGSR DKRTLAcLIQ NFMPEDISVQ DATA SEQUENCE WLHNEVQLPD ARHSTTQPRK TKGSGFFVFS RLEVTRAEWE QKDEFIcRAV DATA SEQUENCE HEAASPSQTV QRAVSVNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 228 D HA 0.000 nan 4.640 nan 0.000 0.175 228 D C 0.000 176.372 176.300 0.120 0.000 2.045 228 D CA 0.000 54.051 54.000 0.085 0.000 0.868 228 D CB 0.000 40.854 40.800 0.089 0.000 0.688 229 F N 2.449 122.412 119.950 0.021 0.000 2.438 229 F HA 0.576 5.103 4.527 0.001 0.000 0.356 229 F C -0.488 175.324 175.800 0.020 0.000 1.099 229 F CA 0.434 58.454 58.000 0.034 0.000 1.185 229 F CB 1.357 40.389 39.000 0.052 0.000 1.115 229 F HN -0.207 nan 8.300 nan 0.000 0.526 230 T N 8.389 122.510 114.554 -0.722 0.000 2.821 230 T HA 0.342 4.693 4.350 0.001 0.000 0.307 230 T C -2.592 171.568 174.700 -0.900 0.000 1.034 230 T CA -1.319 60.427 62.100 -0.590 0.000 0.953 230 T CB 1.088 69.767 68.868 -0.315 0.000 0.968 230 T HN 0.334 nan 8.240 nan 0.000 0.462 231 P HA 0.290 nan 4.420 nan 0.000 0.274 231 P C -2.521 174.457 177.300 -0.536 0.000 1.237 231 P CA -1.712 61.063 63.100 -0.542 0.000 0.793 231 P CB -0.291 31.352 31.700 -0.095 0.000 0.977 232 P HA 0.121 nan 4.420 nan 0.000 0.275 232 P C -0.579 176.336 177.300 -0.642 0.000 1.228 232 P CA 0.147 62.747 63.100 -0.832 0.000 0.786 232 P CB 0.335 31.250 31.700 -1.308 0.000 0.927 233 T N -1.334 112.978 114.554 -0.404 0.000 2.924 233 T HA 0.615 4.966 4.350 0.001 0.000 0.291 233 T C -0.515 174.059 174.700 -0.211 0.000 1.045 233 T CA -0.777 61.171 62.100 -0.252 0.000 1.015 233 T CB 1.111 69.894 68.868 -0.142 0.000 1.103 233 T HN 0.134 nan 8.240 nan 0.000 0.496 234 V N 2.405 122.243 119.914 -0.126 0.000 2.540 234 V HA 0.748 4.868 4.120 0.001 0.000 0.302 234 V C -0.376 175.694 176.094 -0.040 0.000 1.035 234 V CA -0.921 61.323 62.300 -0.093 0.000 0.873 234 V CB 1.436 33.218 31.823 -0.068 0.000 0.992 234 V HN 1.180 nan 8.190 nan 0.000 0.428 235 K N 4.313 124.697 120.400 -0.026 0.000 2.527 235 K HA 0.789 5.109 4.320 0.001 0.000 0.260 235 K C -1.784 174.840 176.600 0.040 0.000 0.937 235 K CA -0.844 55.450 56.287 0.011 0.000 0.826 235 K CB 2.687 35.193 32.500 0.010 0.000 1.359 235 K HN 0.484 nan 8.250 nan 0.000 0.434 236 I N 3.539 124.156 120.570 0.078 0.000 2.406 236 I HA 0.361 4.531 4.170 0.001 0.000 0.290 236 I C -0.532 175.651 176.117 0.110 0.000 0.999 236 I CA -1.065 60.314 61.300 0.132 0.000 1.124 236 I CB 1.400 39.524 38.000 0.207 0.000 1.289 236 I HN 0.420 nan 8.210 nan 0.000 0.441 237 L N 5.932 127.211 121.223 0.092 0.000 2.313 237 L HA 0.634 4.974 4.340 0.001 0.000 0.268 237 L C -0.451 176.427 176.870 0.014 0.000 1.010 237 L CA -0.721 54.151 54.840 0.054 0.000 0.814 237 L CB 1.843 43.923 42.059 0.035 0.000 1.304 237 L HN 0.616 nan 8.230 nan 0.000 0.441 238 Q N -0.419 119.367 119.800 -0.023 0.000 2.462 238 Q HA 0.444 4.785 4.340 0.001 0.000 0.285 238 Q C -1.384 174.551 176.000 -0.108 0.000 1.035 238 Q CA -0.891 54.838 55.803 -0.123 0.000 0.799 238 Q CB 1.819 30.439 28.738 -0.196 0.000 1.452 238 Q HN 0.496 nan 8.270 nan 0.000 0.404 239 S N 1.893 117.494 115.700 -0.165 0.000 2.573 239 S HA 0.083 4.554 4.470 0.001 0.000 0.297 239 S C 0.141 174.709 174.600 -0.053 0.000 1.280 239 S CA 0.370 58.504 58.200 -0.109 0.000 1.061 239 S CB 0.129 63.246 63.200 -0.138 0.000 0.812 239 S HN 0.643 nan 8.310 nan 0.000 0.500 240 S N 1.996 117.682 115.700 -0.023 0.000 2.672 240 S HA 0.490 4.960 4.470 0.001 0.000 0.276 240 S C 0.192 174.784 174.600 -0.014 0.000 1.207 240 S CA -0.965 57.230 58.200 -0.007 0.000 1.002 240 S CB 0.559 63.752 63.200 -0.010 0.000 0.998 240 S HN 0.690 nan 8.310 nan 0.000 0.542 241 C N 2.527 121.792 119.300 -0.059 0.000 2.520 241 C HA 0.478 4.939 4.460 0.001 0.000 0.376 241 C C 1.025 175.968 174.990 -0.078 0.000 1.268 241 C CA -0.312 58.631 59.018 -0.126 0.000 2.414 241 C CB -0.115 27.437 27.740 -0.314 0.000 2.521 241 C HN 1.063 nan 8.230 nan 0.000 0.618 242 D N 0.897 121.266 120.400 -0.052 0.000 2.398 242 D HA 0.203 4.843 4.640 0.001 0.000 0.264 242 D C 1.367 177.635 176.300 -0.053 0.000 1.263 242 D CA 0.062 54.050 54.000 -0.020 0.000 1.037 242 D CB -0.190 40.633 40.800 0.038 0.000 1.101 242 D HN 0.604 nan 8.370 nan 0.000 0.551 243 G N -1.806 106.978 108.800 -0.027 0.000 2.535 243 G HA2 -0.023 3.937 3.960 0.001 0.000 0.218 243 G HA3 -0.023 3.937 3.960 0.001 0.000 0.218 243 G C 1.202 176.054 174.900 -0.080 0.000 1.122 243 G CA 0.567 45.644 45.100 -0.039 0.000 0.769 243 G HN 0.636 nan 8.290 nan 0.000 0.549 244 G N -1.011 107.711 108.800 -0.130 0.000 3.126 244 G HA2 0.394 4.354 3.960 0.001 0.000 0.224 244 G HA3 0.394 4.354 3.960 0.001 0.000 0.224 244 G C 1.149 175.718 174.900 -0.551 0.000 1.142 244 G CA 0.386 45.298 45.100 -0.313 0.000 0.759 244 G HN 1.263 nan 8.290 nan 0.000 0.550 245 G N -0.197 108.375 108.800 -0.381 0.000 2.143 245 G HA2 -0.249 3.711 3.960 0.001 0.000 0.248 245 G HA3 -0.249 3.711 3.960 0.001 0.000 0.248 245 G C 0.053 174.685 174.900 -0.446 0.000 0.991 245 G CA 0.252 45.131 45.100 -0.369 0.000 0.689 245 G HN 0.740 nan 8.290 nan 0.000 0.522 246 H N -1.118 117.854 119.070 -0.163 0.000 2.511 246 H HA 0.589 5.145 4.556 0.000 0.000 0.346 246 H C 0.322 175.547 175.328 -0.172 0.000 1.128 246 H CA -0.548 55.420 56.048 -0.133 0.000 1.342 246 H CB 0.666 30.414 29.762 -0.024 0.000 1.470 246 H HN 0.160 nan 8.280 nan 0.000 0.546 247 F N 3.118 123.172 119.950 0.173 0.000 2.399 247 F HA 0.185 4.712 4.527 0.001 0.000 0.342 247 F C -1.481 174.361 175.800 0.071 0.000 1.106 247 F CA -1.839 56.227 58.000 0.111 0.000 1.196 247 F CB 0.390 39.467 39.000 0.130 0.000 1.163 247 F HN 0.458 nan 8.300 nan 0.000 0.547 248 P HA 0.095 nan 4.420 nan 0.000 0.275 248 P C -2.193 175.160 177.300 0.089 0.000 1.266 248 P CA -1.223 61.942 63.100 0.109 0.000 0.793 248 P CB 0.171 31.900 31.700 0.048 0.000 1.074 249 P HA -0.067 nan 4.420 nan 0.000 0.217 249 P C 0.555 177.843 177.300 -0.021 0.000 1.150 249 P CA 1.623 64.729 63.100 0.010 0.000 0.832 249 P CB -0.103 31.593 31.700 -0.007 0.000 0.787 250 T N -2.766 111.761 114.554 -0.044 0.000 2.916 250 T HA 0.590 4.940 4.350 0.001 0.000 0.292 250 T C -0.519 174.102 174.700 -0.132 0.000 1.055 250 T CA -0.920 61.125 62.100 -0.092 0.000 1.009 250 T CB 1.710 70.514 68.868 -0.106 0.000 1.118 250 T HN -0.258 nan 8.240 nan 0.000 0.497 251 I N 2.162 122.599 120.570 -0.221 0.000 2.389 251 I HA 0.442 4.612 4.170 0.001 0.000 0.288 251 I C 0.134 176.016 176.117 -0.392 0.000 0.999 251 I CA -0.613 60.469 61.300 -0.364 0.000 1.129 251 I CB 1.359 38.967 38.000 -0.652 0.000 1.288 251 I HN 0.758 nan 8.210 nan 0.000 0.444 252 Q N 4.096 123.695 119.800 -0.335 0.000 2.298 252 Q HA 0.794 5.134 4.340 0.001 0.000 0.181 252 Q C -1.133 174.651 176.000 -0.361 0.000 1.004 252 Q CA -0.558 55.059 55.803 -0.311 0.000 1.050 252 Q CB 1.425 30.047 28.738 -0.193 0.000 1.254 252 Q HN 0.468 nan 8.270 nan 0.000 0.531 253 L N -0.381 120.893 121.223 0.085 0.000 3.111 253 L HA 0.303 4.643 4.340 0.001 0.000 0.259 253 L C -2.074 174.942 176.870 0.243 0.000 0.946 253 L CA -0.297 54.641 54.840 0.164 0.000 1.119 253 L CB 1.107 43.206 42.059 0.066 0.000 1.698 253 L HN 0.748 nan 8.230 nan 0.000 0.540 254 c N 6.285 125.085 118.600 0.333 0.000 2.285 254 c HA 0.717 5.287 4.570 0.001 0.000 0.335 254 c C -0.233 173.888 174.090 0.050 0.000 1.267 254 c CA -0.529 55.879 56.329 0.131 0.000 1.762 254 c CB -0.657 41.782 42.510 -0.119 0.000 2.365 254 c HN 0.741 nan 8.230 nan 0.000 0.527 255 L N 6.775 128.009 121.223 0.018 0.000 2.305 255 L HA 0.531 4.872 4.340 0.001 0.000 0.284 255 L C -0.472 176.374 176.870 -0.040 0.000 1.013 255 L CA -0.484 54.358 54.840 0.004 0.000 0.819 255 L CB 1.727 43.794 42.059 0.014 0.000 1.227 255 L HN 0.386 nan 8.230 nan 0.000 0.417 256 V N 2.077 121.964 119.914 -0.045 0.000 2.257 256 V HA 0.293 4.413 4.120 0.001 0.000 0.269 256 V C 0.030 176.139 176.094 0.025 0.000 1.040 256 V CA -0.286 61.952 62.300 -0.103 0.000 0.813 256 V CB 0.906 32.590 31.823 -0.232 0.000 1.065 256 V HN 0.740 nan 8.190 nan 0.000 0.457 257 S N 2.790 118.494 115.700 0.006 0.000 2.451 257 S HA 0.692 5.162 4.470 0.001 0.000 0.301 257 S C 0.752 175.367 174.600 0.025 0.000 1.116 257 S CA 0.032 58.251 58.200 0.032 0.000 1.093 257 S CB 1.493 64.691 63.200 -0.005 0.000 1.017 257 S HN 1.446 nan 8.310 nan 0.000 0.482 258 G N 2.764 111.563 108.800 -0.001 0.000 2.438 258 G HA2 -0.191 3.769 3.960 0.001 0.000 0.272 258 G HA3 -0.191 3.769 3.960 0.001 0.000 0.272 258 G C -0.598 174.251 174.900 -0.084 0.000 0.991 258 G CA 0.431 45.482 45.100 -0.083 0.000 1.348 258 G HN 0.920 nan 8.290 nan 0.000 0.483 259 Y N -1.632 118.534 120.300 -0.223 0.000 2.581 259 Y HA 0.813 5.364 4.550 0.001 0.000 0.345 259 Y C 0.418 176.162 175.900 -0.261 0.000 1.036 259 Y CA -1.172 56.724 58.100 -0.340 0.000 1.042 259 Y CB 0.662 38.830 38.460 -0.487 0.000 1.289 259 Y HN 0.220 nan 8.280 nan 0.000 0.471 260 T N 4.786 119.194 114.554 -0.242 0.000 2.867 260 T HA 0.182 4.533 4.350 0.001 0.000 0.297 260 T C -2.478 172.292 174.700 0.116 0.000 0.989 260 T CA -0.556 61.484 62.100 -0.100 0.000 1.159 260 T CB 0.086 68.923 68.868 -0.052 0.000 0.928 260 T HN 0.399 nan 8.240 nan 0.000 0.538 261 P HA 0.363 nan 4.420 nan 0.000 0.266 261 P C 0.336 177.820 177.300 0.306 0.000 1.193 261 P CA 0.323 63.467 63.100 0.074 0.000 0.770 261 P CB 0.546 32.243 31.700 -0.006 0.000 0.836 262 G N 0.405 109.426 108.800 0.367 0.000 2.340 262 G HA2 0.431 4.392 3.960 0.001 0.000 0.299 262 G HA3 0.431 4.392 3.960 0.001 0.000 0.299 262 G C -1.070 173.917 174.900 0.145 0.000 1.291 262 G CA -0.471 44.744 45.100 0.192 0.000 0.841 262 G HN 0.550 nan 8.290 nan 0.000 0.500 263 T N -1.352 113.189 114.554 -0.022 0.000 2.870 263 T HA 0.611 4.961 4.350 0.001 0.000 0.300 263 T C -0.087 174.647 174.700 0.057 0.000 0.989 263 T CA -0.047 62.061 62.100 0.013 0.000 1.139 263 T CB 1.158 70.008 68.868 -0.030 0.000 0.920 263 T HN 0.925 nan 8.240 nan 0.000 0.537 264 I N 1.709 122.345 120.570 0.112 0.000 2.722 264 I HA 0.504 4.675 4.170 0.001 0.000 0.295 264 I C -1.099 175.062 176.117 0.073 0.000 1.161 264 I CA -0.776 60.599 61.300 0.125 0.000 1.032 264 I CB 2.323 40.427 38.000 0.172 0.000 1.244 264 I HN 0.872 nan 8.210 nan 0.000 0.421 265 Q N 6.882 126.713 119.800 0.051 0.000 2.331 265 Q HA 0.598 4.938 4.340 0.001 0.000 0.272 265 Q C -2.031 173.968 176.000 -0.002 0.000 1.062 265 Q CA -0.692 55.129 55.803 0.030 0.000 0.806 265 Q CB 2.322 31.077 28.738 0.028 0.000 1.312 265 Q HN 0.645 nan 8.270 nan 0.000 0.431 266 I N 3.005 123.562 120.570 -0.021 0.000 2.389 266 I HA 0.384 4.554 4.170 0.001 0.000 0.288 266 I C -0.718 175.345 176.117 -0.090 0.000 0.999 266 I CA -0.532 60.710 61.300 -0.098 0.000 1.129 266 I CB 2.155 40.080 38.000 -0.124 0.000 1.288 266 I HN 0.575 nan 8.210 nan 0.000 0.444 267 T N 4.432 118.905 114.554 -0.135 0.000 2.863 267 T HA 0.413 4.764 4.350 0.001 0.000 0.285 267 T C -1.088 173.534 174.700 -0.129 0.000 1.009 267 T CA -0.427 61.645 62.100 -0.046 0.000 0.989 267 T CB 1.096 69.967 68.868 0.006 0.000 1.004 267 T HN 0.295 nan 8.240 nan 0.000 0.455 268 W N 2.858 124.202 121.300 0.072 0.000 2.469 268 W HA 0.647 5.307 4.660 0.001 0.000 0.320 268 W C -0.551 176.029 176.519 0.103 0.000 1.086 268 W CA -0.828 56.578 57.345 0.101 0.000 1.211 268 W CB 0.808 30.339 29.460 0.119 0.000 1.298 268 W HN 0.304 nan 8.180 nan 0.000 0.525 269 L N 2.388 123.822 121.223 0.351 0.000 2.334 269 L HA 0.492 4.832 4.340 0.001 0.000 0.276 269 L C -0.132 176.865 176.870 0.212 0.000 1.014 269 L CA -1.059 53.911 54.840 0.217 0.000 0.815 269 L CB 1.764 43.891 42.059 0.113 0.000 1.268 269 L HN 0.403 nan 8.230 nan 0.000 0.428 270 E N 2.581 122.832 120.200 0.085 0.000 2.145 270 E HA 0.131 4.481 4.350 0.001 0.000 0.262 270 E C -1.010 175.492 176.600 -0.163 0.000 0.883 270 E CA -0.543 55.770 56.400 -0.146 0.000 0.748 270 E CB 0.798 30.477 29.700 -0.036 0.000 1.140 270 E HN 0.572 nan 8.360 nan 0.000 0.417 271 D N 4.009 124.269 120.400 -0.233 0.000 2.686 271 D HA -0.213 4.427 4.640 0.001 0.000 0.235 271 D C 0.760 177.016 176.300 -0.073 0.000 1.160 271 D CA 1.723 55.636 54.000 -0.146 0.000 0.645 271 D CB -1.226 39.483 40.800 -0.152 0.000 1.039 271 D HN 0.983 nan 8.370 nan 0.000 0.423 272 G N -0.656 108.119 108.800 -0.041 0.000 2.179 272 G HA2 -0.354 3.607 3.960 0.001 0.000 0.260 272 G HA3 -0.354 3.607 3.960 0.001 0.000 0.260 272 G C 0.216 175.117 174.900 0.003 0.000 0.977 272 G CA 0.565 45.657 45.100 -0.013 0.000 0.641 272 G HN 0.519 nan 8.290 nan 0.000 0.533 273 Q N -0.045 119.758 119.800 0.005 0.000 2.282 273 Q HA 0.594 4.935 4.340 0.001 0.000 0.260 273 Q C 0.195 176.230 176.000 0.057 0.000 0.964 273 Q CA -0.918 54.898 55.803 0.023 0.000 0.880 273 Q CB 2.752 31.496 28.738 0.011 0.000 1.286 273 Q HN 0.131 nan 8.270 nan 0.000 0.445 274 V N 3.828 123.779 119.914 0.061 0.000 2.540 274 V HA -0.017 4.103 4.120 0.001 0.000 0.297 274 V C 0.352 176.510 176.094 0.106 0.000 1.024 274 V CA 0.619 62.973 62.300 0.089 0.000 1.105 274 V CB -0.023 31.841 31.823 0.068 0.000 0.938 274 V HN 0.736 nan 8.190 nan 0.000 0.482 275 M N 3.598 123.292 119.600 0.158 0.000 2.250 275 M HA 0.289 4.769 4.480 0.001 0.000 0.344 275 M C 0.106 176.482 176.300 0.128 0.000 1.150 275 M CA -0.623 54.769 55.300 0.154 0.000 1.147 275 M CB 0.438 33.164 32.600 0.209 0.000 1.498 275 M HN 0.519 nan 8.290 nan 0.000 0.461 276 D N 1.624 122.081 120.400 0.096 0.000 2.525 276 D HA -0.070 4.570 4.640 0.001 0.000 0.235 276 D C 1.059 177.409 176.300 0.083 0.000 1.137 276 D CA 0.127 54.172 54.000 0.076 0.000 0.868 276 D CB 0.972 41.807 40.800 0.058 0.000 1.180 276 D HN 0.493 nan 8.370 nan 0.000 0.465 277 V N 2.703 122.662 119.914 0.075 0.000 2.568 277 V HA -0.251 3.869 4.120 0.001 0.000 0.253 277 V C 1.561 177.695 176.094 0.067 0.000 1.072 277 V CA 2.331 64.679 62.300 0.079 0.000 1.084 277 V CB -0.286 31.575 31.823 0.063 0.000 0.676 277 V HN 0.604 nan 8.190 nan 0.000 0.469 278 D N -0.563 119.866 120.400 0.048 0.000 2.363 278 D HA -0.118 4.522 4.640 0.001 0.000 0.220 278 D C 1.758 178.071 176.300 0.021 0.000 0.994 278 D CA 0.772 54.792 54.000 0.033 0.000 0.890 278 D CB -0.347 40.467 40.800 0.024 0.000 0.906 278 D HN 0.550 nan 8.370 nan 0.000 0.530 279 L N 0.332 121.570 121.223 0.025 0.000 2.492 279 L HA 0.082 4.422 4.340 0.001 0.000 0.223 279 L C 0.949 177.795 176.870 -0.040 0.000 1.132 279 L CA 0.196 55.029 54.840 -0.013 0.000 0.850 279 L CB -0.113 41.939 42.059 -0.012 0.000 0.966 279 L HN 0.054 nan 8.230 nan 0.000 0.454 280 S N -2.137 113.577 115.700 0.025 0.000 2.588 280 S HA 0.540 5.011 4.470 0.001 0.000 0.275 280 S C -0.540 174.117 174.600 0.094 0.000 1.130 280 S CA -0.625 57.608 58.200 0.055 0.000 0.855 280 S CB 2.617 65.928 63.200 0.185 0.000 1.116 280 S HN -0.078 nan 8.310 nan 0.000 0.472 281 T N 0.584 115.197 114.554 0.099 0.000 2.881 281 T HA 0.713 5.064 4.350 0.001 0.000 0.291 281 T C -0.586 174.178 174.700 0.107 0.000 0.990 281 T CA -0.222 61.929 62.100 0.085 0.000 0.976 281 T CB 0.722 69.619 68.868 0.049 0.000 0.970 281 T HN 1.299 nan 8.240 nan 0.000 0.438 282 A N 3.561 126.441 122.820 0.100 0.000 2.325 282 A HA 0.925 5.245 4.320 0.001 0.000 0.333 282 A C -0.011 177.615 177.584 0.070 0.000 1.155 282 A CA -0.579 51.514 52.037 0.094 0.000 0.814 282 A CB 1.114 20.166 19.000 0.087 0.000 1.206 282 A HN 1.311 nan 8.150 nan 0.000 0.482 283 S N 0.146 115.886 115.700 0.066 0.000 2.556 283 S HA 0.840 5.310 4.470 0.001 0.000 0.271 283 S C -0.736 173.901 174.600 0.061 0.000 1.135 283 S CA -0.592 57.642 58.200 0.056 0.000 0.858 283 S CB 1.725 64.951 63.200 0.044 0.000 1.114 283 S HN 0.786 nan 8.310 nan 0.000 0.468 284 T N 2.033 116.621 114.554 0.056 0.000 2.886 284 T HA 0.837 5.188 4.350 0.001 0.000 0.292 284 T C -0.545 174.172 174.700 0.027 0.000 1.012 284 T CA -0.591 61.545 62.100 0.060 0.000 0.982 284 T CB 1.822 70.743 68.868 0.088 0.000 1.018 284 T HN 1.050 nan 8.240 nan 0.000 0.451 285 T N 0.238 114.796 114.554 0.006 0.000 2.916 285 T HA 0.776 5.126 4.350 0.001 0.000 0.292 285 T C -1.035 173.633 174.700 -0.053 0.000 1.064 285 T CA -0.981 61.109 62.100 -0.016 0.000 1.011 285 T CB 2.205 71.065 68.868 -0.013 0.000 1.152 285 T HN 0.451 nan 8.240 nan 0.000 0.510 286 Q N 0.252 120.019 119.800 -0.054 0.000 2.340 286 Q HA 0.551 4.891 4.340 0.001 0.000 0.268 286 Q C -1.250 174.711 176.000 -0.065 0.000 1.031 286 Q CA -0.472 55.283 55.803 -0.079 0.000 0.804 286 Q CB 1.781 30.480 28.738 -0.065 0.000 1.286 286 Q HN 0.836 nan 8.270 nan 0.000 0.448 287 E N 3.255 123.407 120.200 -0.080 0.000 2.244 287 E HA 0.515 4.866 4.350 0.001 0.000 0.260 287 E C 0.094 176.655 176.600 -0.065 0.000 0.884 287 E CA 0.016 56.379 56.400 -0.062 0.000 0.777 287 E CB 0.591 30.257 29.700 -0.056 0.000 1.197 287 E HN 0.894 nan 8.360 nan 0.000 0.416 288 G N 4.495 113.265 108.800 -0.049 0.000 2.651 288 G HA2 -0.413 3.548 3.960 0.001 0.000 0.315 288 G HA3 -0.413 3.548 3.960 0.001 0.000 0.315 288 G C 0.708 175.576 174.900 -0.054 0.000 1.258 288 G CA 0.750 45.824 45.100 -0.044 0.000 1.002 288 G HN 0.602 nan 8.290 nan 0.000 0.551 289 E N 0.267 120.432 120.200 -0.058 0.000 2.479 289 E HA 0.447 4.797 4.350 0.001 0.000 0.193 289 E C 0.763 177.302 176.600 -0.101 0.000 1.049 289 E CA 0.043 56.407 56.400 -0.061 0.000 0.870 289 E CB -0.078 29.596 29.700 -0.043 0.000 0.944 289 E HN 0.436 nan 8.360 nan 0.000 0.492 290 L N -0.131 121.012 121.223 -0.134 0.000 2.341 290 L HA 0.727 5.067 4.340 0.001 0.000 0.267 290 L C -0.270 176.427 176.870 -0.287 0.000 1.009 290 L CA -1.287 53.421 54.840 -0.219 0.000 0.819 290 L CB 1.917 43.864 42.059 -0.188 0.000 1.323 290 L HN -0.120 nan 8.230 nan 0.000 0.425 291 A N 1.221 123.719 122.820 -0.536 0.000 2.311 291 A HA 0.880 5.201 4.320 0.001 0.000 0.334 291 A C -0.607 176.651 177.584 -0.543 0.000 1.139 291 A CA -0.427 51.262 52.037 -0.581 0.000 0.830 291 A CB 1.527 20.078 19.000 -0.750 0.000 1.234 291 A HN 0.582 nan 8.150 nan 0.000 0.483 292 S N -0.304 115.276 115.700 -0.199 0.000 2.571 292 S HA 0.699 5.170 4.470 0.001 0.000 0.284 292 S C -0.706 173.965 174.600 0.118 0.000 1.128 292 S CA -0.391 57.822 58.200 0.021 0.000 0.970 292 S CB 1.916 65.110 63.200 -0.010 0.000 1.039 292 S HN 0.788 nan 8.310 nan 0.000 0.485 293 T N 3.178 117.858 114.554 0.209 0.000 2.893 293 T HA 0.706 5.056 4.350 0.001 0.000 0.291 293 T C -0.946 173.797 174.700 0.072 0.000 1.028 293 T CA -0.862 61.323 62.100 0.142 0.000 0.995 293 T CB 1.637 70.605 68.868 0.168 0.000 1.051 293 T HN 0.730 nan 8.240 nan 0.000 0.470 294 Q N -0.052 119.786 119.800 0.063 0.000 2.462 294 Q HA 0.795 5.135 4.340 0.001 0.000 0.285 294 Q C -1.525 174.528 176.000 0.089 0.000 1.035 294 Q CA -1.012 54.828 55.803 0.062 0.000 0.799 294 Q CB 2.131 30.905 28.738 0.061 0.000 1.452 294 Q HN 0.525 nan 8.270 nan 0.000 0.404 295 S N 0.269 116.053 115.700 0.140 0.000 2.575 295 S HA 0.338 4.809 4.470 0.001 0.000 0.278 295 S C -1.690 173.116 174.600 0.343 0.000 1.139 295 S CA -0.553 57.792 58.200 0.242 0.000 0.954 295 S CB 1.769 65.141 63.200 0.287 0.000 1.054 295 S HN 0.664 nan 8.310 nan 0.000 0.483 296 E N 3.594 123.925 120.200 0.219 0.000 2.151 296 E HA 0.530 4.881 4.350 0.001 0.000 0.275 296 E C -1.482 175.079 176.600 -0.064 0.000 0.936 296 E CA -0.773 55.678 56.400 0.086 0.000 0.777 296 E CB 1.161 30.871 29.700 0.016 0.000 1.108 296 E HN 0.559 nan 8.360 nan 0.000 0.401 297 L N 3.853 124.865 121.223 -0.352 0.000 2.322 297 L HA 0.466 4.806 4.340 0.001 0.000 0.281 297 L C -0.943 175.645 176.870 -0.471 0.000 1.014 297 L CA -0.090 54.376 54.840 -0.623 0.000 0.815 297 L CB 2.032 43.201 42.059 -1.483 0.000 1.247 297 L HN 0.414 nan 8.230 nan 0.000 0.421 298 T N 6.231 120.583 114.554 -0.336 0.000 2.771 298 T HA 0.625 4.975 4.350 0.001 0.000 0.281 298 T C -0.335 174.199 174.700 -0.276 0.000 0.982 298 T CA -0.274 61.659 62.100 -0.278 0.000 0.978 298 T CB 0.706 69.465 68.868 -0.182 0.000 0.930 298 T HN 0.446 nan 8.240 nan 0.000 0.447 299 L N 2.340 123.386 121.223 -0.295 0.000 2.341 299 L HA 0.574 4.915 4.340 0.001 0.000 0.267 299 L C 0.769 177.531 176.870 -0.179 0.000 1.009 299 L CA -1.148 53.553 54.840 -0.232 0.000 0.819 299 L CB 2.056 43.942 42.059 -0.289 0.000 1.323 299 L HN 0.693 nan 8.230 nan 0.000 0.425 300 S N 0.037 115.629 115.700 -0.180 0.000 2.585 300 S HA 0.028 4.499 4.470 0.001 0.000 0.273 300 S C 0.687 175.249 174.600 -0.065 0.000 1.339 300 S CA -0.332 57.764 58.200 -0.173 0.000 1.028 300 S CB 1.406 64.414 63.200 -0.321 0.000 0.906 300 S HN 0.800 nan 8.310 nan 0.000 0.528 301 Q N 1.428 121.199 119.800 -0.047 0.000 2.096 301 Q HA -0.221 4.120 4.340 0.001 0.000 0.204 301 Q C 2.114 178.131 176.000 0.028 0.000 0.982 301 Q CA 1.760 57.559 55.803 -0.006 0.000 0.850 301 Q CB -0.216 28.518 28.738 -0.006 0.000 0.901 301 Q HN 0.882 nan 8.270 nan 0.000 0.422 302 K N -0.459 119.952 120.400 0.018 0.000 2.032 302 K HA -0.233 4.088 4.320 0.001 0.000 0.209 302 K C 1.756 178.467 176.600 0.185 0.000 1.048 302 K CA 1.873 58.201 56.287 0.069 0.000 0.927 302 K CB -0.308 32.230 32.500 0.063 0.000 0.712 302 K HN 0.509 nan 8.250 nan 0.000 0.441 303 H N -1.363 117.745 119.070 0.063 0.000 2.353 303 H HA -0.181 4.375 4.556 0.001 0.000 0.300 303 H C 1.975 177.417 175.328 0.191 0.000 1.090 303 H CA 1.143 57.264 56.048 0.122 0.000 1.327 303 H CB -0.157 29.696 29.762 0.151 0.000 1.383 303 H HN 0.480 nan 8.280 nan 0.000 0.508 304 W N 1.356 122.701 121.300 0.075 0.000 2.335 304 W HA -0.215 4.445 4.660 0.000 0.000 0.311 304 W C 1.322 177.803 176.519 -0.063 0.000 1.213 304 W CA 0.776 58.112 57.345 -0.014 0.000 1.274 304 W CB -0.100 29.269 29.460 -0.152 0.000 1.148 304 W HN 0.165 nan 8.180 nan 0.000 0.498 305 L N 1.478 122.646 121.223 -0.092 0.000 2.465 305 L HA -0.148 4.193 4.340 0.001 0.000 0.224 305 L C 2.687 179.465 176.870 -0.154 0.000 1.145 305 L CA 1.958 56.661 54.840 -0.229 0.000 0.834 305 L CB -1.218 40.731 42.059 -0.183 0.000 0.944 305 L HN 0.017 nan 8.230 nan 0.000 0.451 306 S N -2.485 113.166 115.700 -0.082 0.000 2.603 306 S HA -0.048 4.423 4.470 0.001 0.000 0.220 306 S C 0.585 175.114 174.600 -0.119 0.000 0.967 306 S CA 0.231 58.387 58.200 -0.073 0.000 0.920 306 S CB -0.253 62.927 63.200 -0.033 0.000 0.773 306 S HN 0.466 nan 8.310 nan 0.000 0.529 307 D N 0.616 120.902 120.400 -0.191 0.000 3.068 307 D HA -0.126 4.515 4.640 0.001 0.000 0.218 307 D C -0.190 176.002 176.300 -0.180 0.000 1.145 307 D CA 0.592 54.462 54.000 -0.217 0.000 0.896 307 D CB -1.296 39.407 40.800 -0.162 0.000 1.105 307 D HN 0.598 nan 8.370 nan 0.000 0.423 308 R N 0.124 120.531 120.500 -0.156 0.000 2.643 308 R HA 0.317 4.658 4.340 0.001 0.000 0.270 308 R C 0.456 176.582 176.300 -0.289 0.000 1.061 308 R CA 0.356 56.314 56.100 -0.236 0.000 1.107 308 R CB 0.535 30.660 30.300 -0.292 0.000 0.999 308 R HN -0.099 nan 8.270 nan 0.000 0.460 309 T N 2.696 117.051 114.554 -0.333 0.000 2.799 309 T HA 0.304 4.654 4.350 0.001 0.000 0.286 309 T C -0.883 173.607 174.700 -0.350 0.000 0.973 309 T CA -0.292 61.687 62.100 -0.201 0.000 1.035 309 T CB 0.362 69.173 68.868 -0.096 0.000 0.932 309 T HN 0.278 nan 8.240 nan 0.000 0.469 310 Y N 1.228 121.643 120.300 0.192 0.000 2.352 310 Y HA 0.457 5.007 4.550 0.001 0.000 0.339 310 Y C 0.796 176.890 175.900 0.323 0.000 0.992 310 Y CA -0.858 57.418 58.100 0.293 0.000 1.100 310 Y CB 1.722 40.399 38.460 0.362 0.000 1.192 310 Y HN 0.494 nan 8.280 nan 0.000 0.458 311 T N 2.593 117.393 114.554 0.410 0.000 2.792 311 T HA 0.205 4.556 4.350 0.001 0.000 0.280 311 T C -0.927 173.831 174.700 0.096 0.000 0.990 311 T CA -0.542 61.692 62.100 0.223 0.000 0.960 311 T CB 0.731 69.664 68.868 0.108 0.000 0.939 311 T HN 0.773 nan 8.240 nan 0.000 0.439 312 c N 4.896 123.399 118.600 -0.162 0.000 2.373 312 c HA 0.463 5.033 4.570 0.001 0.000 0.354 312 c C 0.352 174.261 174.090 -0.301 0.000 1.249 312 c CA -0.368 55.590 56.329 -0.617 0.000 1.784 312 c CB -0.979 41.085 42.510 -0.744 0.000 2.408 312 c HN 0.927 nan 8.230 nan 0.000 0.542 313 Q N 5.045 124.681 119.800 -0.272 0.000 2.368 313 Q HA 0.580 4.920 4.340 0.001 0.000 0.263 313 Q C -1.347 174.594 176.000 -0.098 0.000 1.009 313 Q CA -0.369 55.365 55.803 -0.115 0.000 0.818 313 Q CB 1.275 29.978 28.738 -0.058 0.000 1.239 313 Q HN 0.730 nan 8.270 nan 0.000 0.464 314 V N 3.696 123.597 119.914 -0.021 0.000 2.398 314 V HA 0.424 4.544 4.120 0.001 0.000 0.286 314 V C -0.250 175.938 176.094 0.156 0.000 1.026 314 V CA -0.488 61.820 62.300 0.013 0.000 0.868 314 V CB 1.773 33.572 31.823 -0.040 0.000 0.982 314 V HN 0.774 nan 8.190 nan 0.000 0.443 315 T N 5.279 119.907 114.554 0.123 0.000 2.791 315 T HA 0.465 4.815 4.350 0.001 0.000 0.288 315 T C -1.098 173.731 174.700 0.216 0.000 0.999 315 T CA -0.247 61.957 62.100 0.174 0.000 0.952 315 T CB 0.562 69.475 68.868 0.074 0.000 0.938 315 T HN 0.569 nan 8.240 nan 0.000 0.444 316 Y N 3.335 123.753 120.300 0.196 0.000 2.326 316 Y HA 0.292 4.843 4.550 0.001 0.000 0.331 316 Y C 0.437 176.476 175.900 0.232 0.000 0.962 316 Y CA -0.857 57.329 58.100 0.144 0.000 1.167 316 Y CB 0.888 39.366 38.460 0.031 0.000 1.148 316 Y HN 0.571 nan 8.280 nan 0.000 0.463 317 Q N 4.643 124.220 119.800 -0.372 0.000 2.453 317 Q HA -0.236 4.104 4.340 0.001 0.000 0.294 317 Q C 1.100 177.078 176.000 -0.036 0.000 1.295 317 Q CA 1.535 57.178 55.803 -0.266 0.000 0.853 317 Q CB -1.706 26.785 28.738 -0.411 0.000 1.193 317 Q HN 1.513 nan 8.270 nan 0.000 0.461 318 G N -0.968 107.807 108.800 -0.042 0.000 2.179 318 G HA2 -0.327 3.634 3.960 0.001 0.000 0.260 318 G HA3 -0.327 3.634 3.960 0.001 0.000 0.260 318 G C -0.143 174.615 174.900 -0.237 0.000 0.977 318 G CA 0.733 45.758 45.100 -0.126 0.000 0.641 318 G HN 0.596 nan 8.290 nan 0.000 0.533 319 H N 0.141 119.253 119.070 0.070 0.000 2.492 319 H HA 0.643 5.200 4.556 0.001 0.000 0.345 319 H C -0.044 175.293 175.328 0.015 0.000 1.136 319 H CA 0.152 56.208 56.048 0.014 0.000 1.202 319 H CB 1.631 31.410 29.762 0.029 0.000 1.524 319 H HN 0.127 nan 8.280 nan 0.000 0.506 320 T N 3.809 118.313 114.554 -0.084 0.000 2.795 320 T HA 0.416 4.766 4.350 0.001 0.000 0.282 320 T C -0.762 173.737 174.700 -0.334 0.000 0.980 320 T CA -0.524 61.535 62.100 -0.069 0.000 1.012 320 T CB 0.223 69.059 68.868 -0.054 0.000 0.936 320 T HN 0.270 nan 8.240 nan 0.000 0.457 321 F N 1.383 121.338 119.950 0.009 0.000 2.540 321 F HA 0.523 5.050 4.527 0.001 0.000 0.317 321 F C 0.618 176.390 175.800 -0.045 0.000 1.104 321 F CA -0.994 56.996 58.000 -0.017 0.000 0.913 321 F CB 1.952 40.927 39.000 -0.041 0.000 1.170 321 F HN 0.440 nan 8.300 nan 0.000 0.450 322 E N 1.362 121.624 120.200 0.102 0.000 2.317 322 E HA 0.417 4.767 4.350 0.001 0.000 0.270 322 E C -1.712 174.910 176.600 0.036 0.000 0.885 322 E CA -1.011 55.412 56.400 0.038 0.000 0.760 322 E CB 2.964 32.672 29.700 0.013 0.000 1.227 322 E HN 0.419 nan 8.360 nan 0.000 0.434 323 D N 0.008 120.417 120.400 0.015 0.000 2.596 323 D HA 0.526 5.166 4.640 0.001 0.000 0.234 323 D C -1.412 174.927 176.300 0.066 0.000 1.181 323 D CA -0.445 53.578 54.000 0.038 0.000 0.856 323 D CB 2.311 43.132 40.800 0.035 0.000 1.498 323 D HN 0.273 nan 8.370 nan 0.000 0.446 324 S N -0.122 115.639 115.700 0.101 0.000 2.588 324 S HA 0.780 5.251 4.470 0.001 0.000 0.275 324 S C -1.020 173.694 174.600 0.191 0.000 1.130 324 S CA -0.623 57.668 58.200 0.152 0.000 0.855 324 S CB 2.124 65.387 63.200 0.105 0.000 1.116 324 S HN 0.443 nan 8.310 nan 0.000 0.472 325 T N 1.109 115.826 114.554 0.271 0.000 2.868 325 T HA 0.708 5.058 4.350 0.001 0.000 0.306 325 T C -2.011 172.863 174.700 0.290 0.000 1.224 325 T CA -0.708 61.573 62.100 0.301 0.000 1.012 325 T CB 1.098 70.215 68.868 0.415 0.000 1.221 325 T HN 0.842 nan 8.240 nan 0.000 0.499 326 K N 1.223 121.712 120.400 0.147 0.000 2.499 326 K HA 0.587 4.907 4.320 0.001 0.000 0.277 326 K C -0.896 175.474 176.600 -0.383 0.000 1.025 326 K CA -1.288 54.899 56.287 -0.166 0.000 0.900 326 K CB 1.299 33.696 32.500 -0.172 0.000 1.494 326 K HN 0.540 nan 8.250 nan 0.000 0.442 327 K N 1.015 120.804 120.400 -1.017 0.000 2.550 327 K HA -0.021 4.299 4.320 0.001 0.000 0.280 327 K C -0.712 175.805 176.600 -0.139 0.000 0.987 327 K CA -0.329 55.542 56.287 -0.693 0.000 1.048 327 K CB 0.090 32.070 32.500 -0.867 0.000 0.879 327 K HN 0.589 nan 8.250 nan 0.000 0.491 328 C N 4.189 123.549 119.300 0.099 0.000 2.634 328 C HA 0.189 4.650 4.460 0.001 0.000 0.418 328 C C 0.960 175.982 174.990 0.052 0.000 1.373 328 C CA -0.630 58.446 59.018 0.097 0.000 1.756 328 C CB -0.886 26.943 27.740 0.149 0.000 2.589 328 C HN 0.807 nan 8.230 nan 0.000 0.602 329 A N 3.302 126.133 122.820 0.019 0.000 2.313 329 A HA 0.352 4.672 4.320 0.001 0.000 0.261 329 A C 0.214 177.810 177.584 0.019 0.000 1.090 329 A CA -0.321 51.718 52.037 0.004 0.000 0.807 329 A CB 0.189 19.181 19.000 -0.013 0.000 1.055 329 A HN 0.862 nan 8.150 nan 0.000 0.492 330 D N 0.781 121.188 120.400 0.013 0.000 2.525 330 D HA 0.086 4.726 4.640 0.001 0.000 0.235 330 D C 1.493 177.791 176.300 -0.004 0.000 1.137 330 D CA 1.175 55.182 54.000 0.011 0.000 0.868 330 D CB 0.843 41.646 40.800 0.005 0.000 1.180 330 D HN 0.562 nan 8.370 nan 0.000 0.465 331 S N 1.700 117.396 115.700 -0.006 0.000 2.478 331 S HA -0.030 4.440 4.470 0.001 0.000 0.222 331 S C 0.702 175.273 174.600 -0.048 0.000 1.008 331 S CA 0.138 58.323 58.200 -0.025 0.000 0.928 331 S CB 0.321 63.509 63.200 -0.019 0.000 0.781 331 S HN 0.404 nan 8.310 nan 0.000 0.518 332 N N 2.460 121.140 118.700 -0.033 0.000 2.679 332 N HA 0.330 5.071 4.740 0.001 0.000 0.302 332 N C -3.212 172.284 175.510 -0.023 0.000 1.941 332 N CA -0.968 52.058 53.050 -0.040 0.000 0.875 332 N CB 1.217 39.686 38.487 -0.030 0.000 1.278 332 N HN 0.302 nan 8.380 nan 0.000 0.490 333 P HA 0.098 nan 4.420 nan 0.000 0.267 333 P C 0.404 177.704 177.300 -0.000 0.000 1.205 333 P CA 0.011 63.104 63.100 -0.012 0.000 0.765 333 P CB 0.547 32.237 31.700 -0.018 0.000 0.828 334 R N 3.008 123.517 120.500 0.016 0.000 3.641 334 R HA -0.212 4.128 4.340 0.001 0.000 0.286 334 R C 1.202 177.518 176.300 0.026 0.000 1.153 334 R CA 1.140 57.271 56.100 0.051 0.000 0.775 334 R CB -2.835 27.543 30.300 0.130 0.000 1.215 334 R HN 1.000 nan 8.270 nan 0.000 0.474 335 G N -1.650 107.155 108.800 0.008 0.000 2.184 335 G HA2 -0.383 3.577 3.960 0.001 0.000 0.264 335 G HA3 -0.383 3.577 3.960 0.001 0.000 0.264 335 G C 0.369 175.260 174.900 -0.016 0.000 0.975 335 G CA 0.271 45.370 45.100 -0.001 0.000 0.642 335 G HN 0.327 nan 8.290 nan 0.000 0.536 336 V N 0.970 120.865 119.914 -0.030 0.000 2.843 336 V HA 0.499 4.620 4.120 0.001 0.000 0.305 336 V C 0.862 176.910 176.094 -0.078 0.000 1.065 336 V CA 0.774 63.041 62.300 -0.054 0.000 1.116 336 V CB 1.561 33.344 31.823 -0.067 0.000 0.968 336 V HN 0.398 nan 8.190 nan 0.000 0.487 337 S N 1.697 117.333 115.700 -0.106 0.000 2.600 337 S HA 0.885 5.355 4.470 0.001 0.000 0.300 337 S C -0.395 173.983 174.600 -0.370 0.000 1.087 337 S CA -0.311 57.736 58.200 -0.254 0.000 0.965 337 S CB 1.916 64.979 63.200 -0.227 0.000 1.089 337 S HN 1.142 nan 8.310 nan 0.000 0.496 338 A N 1.857 124.313 122.820 -0.605 0.000 2.408 338 A HA 0.770 5.090 4.320 0.001 0.000 0.295 338 A C -1.969 175.253 177.584 -0.604 0.000 1.040 338 A CA -0.580 51.185 52.037 -0.453 0.000 0.707 338 A CB 0.692 19.562 19.000 -0.217 0.000 1.235 338 A HN 0.697 nan 8.150 nan 0.000 0.418 339 Y N 1.001 121.311 120.300 0.016 0.000 2.485 339 Y HA 0.750 5.301 4.550 0.001 0.000 0.345 339 Y C -0.411 175.518 175.900 0.048 0.000 0.998 339 Y CA -1.204 56.915 58.100 0.032 0.000 1.059 339 Y CB 2.248 40.726 38.460 0.031 0.000 1.234 339 Y HN 0.595 nan 8.280 nan 0.000 0.461 340 L N 2.775 124.130 121.223 0.220 0.000 2.439 340 L HA 0.648 4.988 4.340 0.001 0.000 0.270 340 L C -0.386 176.593 176.870 0.181 0.000 0.972 340 L CA -0.556 54.401 54.840 0.195 0.000 0.836 340 L CB 1.524 43.691 42.059 0.180 0.000 1.255 340 L HN 0.706 nan 8.230 nan 0.000 0.404 341 S N 4.397 120.184 115.700 0.144 0.000 2.672 341 S HA 0.739 5.210 4.470 0.001 0.000 0.276 341 S C 0.171 174.791 174.600 0.033 0.000 1.207 341 S CA -0.789 57.457 58.200 0.076 0.000 1.002 341 S CB 1.352 64.566 63.200 0.024 0.000 0.998 341 S HN 0.705 nan 8.310 nan 0.000 0.542 342 R N 0.476 120.972 120.500 -0.007 0.000 2.549 342 R HA 0.494 4.834 4.340 0.001 0.000 0.267 342 R C -2.551 173.537 176.300 -0.354 0.000 1.045 342 R CA -2.057 53.951 56.100 -0.154 0.000 1.115 342 R CB -0.032 30.319 30.300 0.086 0.000 1.121 342 R HN 0.455 nan 8.270 nan 0.000 0.543 343 P HA -0.050 nan 4.420 nan 0.000 0.269 343 P C -0.556 176.541 177.300 -0.338 0.000 1.215 343 P CA -0.073 62.677 63.100 -0.583 0.000 0.780 343 P CB 0.593 31.762 31.700 -0.885 0.000 0.898 344 S N 2.212 117.774 115.700 -0.229 0.000 2.565 344 S HA 0.222 4.692 4.470 0.001 0.000 0.276 344 S C -1.745 172.784 174.600 -0.117 0.000 1.326 344 S CA -0.817 57.317 58.200 -0.110 0.000 1.045 344 S CB 0.372 63.559 63.200 -0.022 0.000 0.918 344 S HN 0.212 nan 8.310 nan 0.000 0.505 345 P HA -0.075 nan 4.420 nan 0.000 0.218 345 P C 1.078 178.458 177.300 0.133 0.000 1.148 345 P CA 0.800 63.947 63.100 0.079 0.000 0.822 345 P CB -0.064 31.755 31.700 0.199 0.000 0.784 346 F N 1.118 121.065 119.950 -0.005 0.000 2.102 346 F HA -0.180 4.347 4.527 0.001 0.000 0.298 346 F C 1.671 177.441 175.800 -0.051 0.000 1.105 346 F CA 1.733 59.734 58.000 0.002 0.000 1.239 346 F CB -0.749 38.248 39.000 -0.006 0.000 0.991 346 F HN -0.173 nan 8.300 nan 0.000 0.474 347 D N 0.194 120.536 120.400 -0.097 0.000 2.178 347 D HA -0.151 4.489 4.640 0.001 0.000 0.201 347 D C 2.182 178.282 176.300 -0.333 0.000 0.980 347 D CA 1.160 55.021 54.000 -0.232 0.000 0.842 347 D CB -0.433 40.274 40.800 -0.156 0.000 0.948 347 D HN 0.321 nan 8.370 nan 0.000 0.472 348 L N -0.857 120.120 121.223 -0.411 0.000 2.095 348 L HA 0.010 4.350 4.340 0.001 0.000 0.204 348 L C 1.538 178.056 176.870 -0.586 0.000 1.080 348 L CA 1.529 56.003 54.840 -0.610 0.000 0.759 348 L CB -0.259 41.237 42.059 -0.940 0.000 0.914 348 L HN -0.124 nan 8.230 nan 0.000 0.439 349 F N -1.743 118.116 119.950 -0.152 0.000 2.622 349 F HA 0.174 4.701 4.527 0.000 0.000 0.288 349 F C 1.971 177.662 175.800 -0.183 0.000 1.120 349 F CA 0.111 58.036 58.000 -0.126 0.000 1.423 349 F CB -0.180 38.773 39.000 -0.078 0.000 1.127 349 F HN -0.097 nan 8.300 nan 0.000 0.588 350 I N -0.360 120.104 120.570 -0.177 0.000 2.681 350 I HA 0.062 4.233 4.170 0.001 0.000 0.247 350 I C 2.295 178.166 176.117 -0.410 0.000 1.091 350 I CA 0.842 61.939 61.300 -0.338 0.000 1.442 350 I CB -1.101 36.518 38.000 -0.635 0.000 1.219 350 I HN 0.025 nan 8.210 nan 0.000 0.451 351 R N 1.430 121.571 120.500 -0.600 0.000 2.193 351 R HA -0.068 4.272 4.340 0.001 0.000 0.213 351 R C 0.240 176.399 176.300 -0.236 0.000 1.055 351 R CA 0.463 56.324 56.100 -0.399 0.000 0.995 351 R CB 0.264 30.324 30.300 -0.401 0.000 0.893 351 R HN 0.107 nan 8.270 nan 0.000 0.459 352 K N 0.334 120.595 120.400 -0.232 0.000 3.069 352 K HA -0.129 4.192 4.320 0.001 0.000 0.267 352 K C -0.745 175.761 176.600 -0.157 0.000 1.082 352 K CA 1.249 57.436 56.287 -0.167 0.000 0.782 352 K CB -2.255 30.180 32.500 -0.109 0.000 1.230 352 K HN 0.418 nan 8.250 nan 0.000 0.488 353 S N -0.670 114.918 115.700 -0.187 0.000 2.317 353 S HA 0.337 4.808 4.470 0.001 0.000 0.144 353 S C -2.286 172.186 174.600 -0.212 0.000 1.660 353 S CA -1.098 57.000 58.200 -0.169 0.000 1.273 353 S CB 1.957 65.079 63.200 -0.129 0.000 1.330 353 S HN -0.056 nan 8.310 nan 0.000 0.395 354 P HA 0.310 nan 4.420 nan 0.000 0.271 354 P C -0.081 177.000 177.300 -0.365 0.000 1.216 354 P CA 0.297 63.181 63.100 -0.360 0.000 0.776 354 P CB 1.131 32.561 31.700 -0.451 0.000 0.881 355 T N 0.446 114.772 114.554 -0.380 0.000 2.896 355 T HA 0.774 5.124 4.350 0.001 0.000 0.297 355 T C 0.001 174.449 174.700 -0.419 0.000 1.108 355 T CA -0.908 60.964 62.100 -0.380 0.000 1.004 355 T CB 1.282 69.991 68.868 -0.264 0.000 1.159 355 T HN 0.431 nan 8.240 nan 0.000 0.499 356 I N -1.083 119.228 120.570 -0.433 0.000 2.740 356 I HA 0.799 4.969 4.170 0.001 0.000 0.303 356 I C -1.093 174.950 176.117 -0.123 0.000 1.044 356 I CA -0.953 60.169 61.300 -0.297 0.000 1.064 356 I CB 2.556 40.384 38.000 -0.286 0.000 1.249 356 I HN 0.597 nan 8.210 nan 0.000 0.433 357 T N 3.919 118.507 114.554 0.057 0.000 2.812 357 T HA 0.303 4.654 4.350 0.001 0.000 0.282 357 T C -0.884 173.992 174.700 0.293 0.000 0.990 357 T CA -0.353 61.855 62.100 0.180 0.000 0.960 357 T CB 1.148 70.066 68.868 0.083 0.000 0.948 357 T HN 0.760 nan 8.240 nan 0.000 0.438 358 c N 5.541 124.375 118.600 0.390 0.000 2.273 358 c HA 0.812 5.382 4.570 0.001 0.000 0.328 358 c C -0.464 173.709 174.090 0.138 0.000 1.275 358 c CA -0.722 55.724 56.329 0.195 0.000 1.704 358 c CB -1.220 41.248 42.510 -0.070 0.000 2.326 358 c HN 0.830 nan 8.230 nan 0.000 0.517 359 L N 7.525 128.833 121.223 0.142 0.000 2.362 359 L HA 0.819 5.160 4.340 0.001 0.000 0.275 359 L C -0.871 176.077 176.870 0.129 0.000 0.998 359 L CA -0.047 54.883 54.840 0.151 0.000 0.820 359 L CB 1.931 44.110 42.059 0.200 0.000 1.270 359 L HN 0.528 nan 8.230 nan 0.000 0.415 360 V N 5.540 125.500 119.914 0.077 0.000 2.487 360 V HA 0.722 4.843 4.120 0.001 0.000 0.298 360 V C -0.366 175.755 176.094 0.045 0.000 1.028 360 V CA -0.618 61.696 62.300 0.023 0.000 0.860 360 V CB 1.647 33.463 31.823 -0.012 0.000 0.991 360 V HN 0.681 nan 8.190 nan 0.000 0.427 361 V N 0.242 120.184 119.914 0.047 0.000 2.864 361 V HA 0.793 4.913 4.120 0.001 0.000 0.314 361 V C -0.068 176.031 176.094 0.008 0.000 1.073 361 V CA -0.627 61.707 62.300 0.056 0.000 0.956 361 V CB 1.806 33.706 31.823 0.130 0.000 1.023 361 V HN 0.809 nan 8.190 nan 0.000 0.435 362 D N 0.343 120.741 120.400 -0.004 0.000 2.947 362 D HA -0.115 4.525 4.640 0.001 0.000 0.224 362 D C -0.345 175.909 176.300 -0.078 0.000 1.132 362 D CA 1.430 55.413 54.000 -0.029 0.000 0.801 362 D CB -1.167 39.626 40.800 -0.012 0.000 1.097 362 D HN 0.941 nan 8.370 nan 0.000 0.431 363 L N -2.091 119.067 121.223 -0.108 0.000 2.325 363 L HA 0.823 5.163 4.340 0.001 0.000 0.279 363 L C 0.720 177.459 176.870 -0.218 0.000 1.054 363 L CA -1.066 53.640 54.840 -0.223 0.000 0.804 363 L CB 1.003 42.879 42.059 -0.305 0.000 1.200 363 L HN -0.020 nan 8.230 nan 0.000 0.436 364 A N 2.611 125.236 122.820 -0.325 0.000 2.462 364 A HA 0.551 4.872 4.320 0.001 0.000 0.243 364 A C -1.694 175.838 177.584 -0.086 0.000 1.076 364 A CA -0.947 50.949 52.037 -0.234 0.000 0.773 364 A CB -0.419 18.347 19.000 -0.390 0.000 1.010 364 A HN 0.785 nan 8.150 nan 0.000 0.493 365 P HA 0.027 nan 4.420 nan 0.000 0.269 365 P C 0.380 177.702 177.300 0.036 0.000 1.461 365 P CA 0.314 63.425 63.100 0.019 0.000 0.809 365 P CB -0.496 31.204 31.700 -0.000 0.000 1.503 366 S N -0.191 115.541 115.700 0.053 0.000 2.612 366 S HA 0.071 4.541 4.470 0.001 0.000 0.253 366 S C 0.724 175.353 174.600 0.048 0.000 1.346 366 S CA -0.547 57.688 58.200 0.057 0.000 0.976 366 S CB 0.366 63.622 63.200 0.092 0.000 0.949 366 S HN 0.211 nan 8.310 nan 0.000 0.584 367 K N -0.125 120.288 120.400 0.022 0.000 2.202 367 K HA 0.514 4.835 4.320 0.001 0.000 0.238 367 K C 0.697 177.262 176.600 -0.059 0.000 1.070 367 K CA -0.297 55.985 56.287 -0.008 0.000 0.859 367 K CB -0.997 31.500 32.500 -0.005 0.000 1.140 367 K HN 1.532 nan 8.250 nan 0.000 0.515 368 G N -0.100 108.660 108.800 -0.066 0.000 2.731 368 G HA2 -0.170 3.790 3.960 0.001 0.000 0.686 368 G HA3 -0.170 3.790 3.960 0.001 0.000 0.686 368 G C -0.309 174.513 174.900 -0.131 0.000 1.395 368 G CA -0.281 44.754 45.100 -0.109 0.000 0.870 368 G HN 1.026 nan 8.290 nan 0.000 0.591 369 T N -1.909 112.582 114.554 -0.105 0.000 2.928 369 T HA 0.646 4.996 4.350 0.001 0.000 0.284 369 T C 0.335 174.980 174.700 -0.091 0.000 1.008 369 T CA -0.446 61.611 62.100 -0.072 0.000 1.057 369 T CB 2.082 70.931 68.868 -0.032 0.000 1.018 369 T HN 1.341 nan 8.240 nan 0.000 0.493 370 V N 3.307 123.206 119.914 -0.026 0.000 2.405 370 V HA 0.176 4.297 4.120 0.001 0.000 0.264 370 V C 0.552 176.651 176.094 0.010 0.000 1.048 370 V CA -0.385 61.929 62.300 0.022 0.000 0.966 370 V CB 0.267 32.154 31.823 0.107 0.000 1.015 370 V HN 0.858 nan 8.190 nan 0.000 0.477 371 Q N 4.163 123.960 119.800 -0.005 0.000 2.295 371 Q HA 0.427 4.767 4.340 0.001 0.000 0.259 371 Q C -0.812 175.171 176.000 -0.027 0.000 0.976 371 Q CA -0.524 55.273 55.803 -0.009 0.000 0.923 371 Q CB 1.543 30.273 28.738 -0.014 0.000 1.185 371 Q HN 0.496 nan 8.270 nan 0.000 0.410 372 L N 3.837 125.039 121.223 -0.036 0.000 2.388 372 L HA 0.388 4.728 4.340 0.001 0.000 0.267 372 L C -0.796 175.988 176.870 -0.143 0.000 0.995 372 L CA -0.139 54.633 54.840 -0.113 0.000 0.864 372 L CB 1.354 43.356 42.059 -0.094 0.000 1.216 372 L HN 0.635 nan 8.230 nan 0.000 0.430 373 T N 0.097 114.537 114.554 -0.191 0.000 2.885 373 T HA 0.679 5.029 4.350 0.001 0.000 0.285 373 T C -0.616 173.948 174.700 -0.227 0.000 1.019 373 T CA -0.548 61.486 62.100 -0.111 0.000 1.010 373 T CB 1.069 69.930 68.868 -0.013 0.000 1.022 373 T HN 0.450 nan 8.240 nan 0.000 0.466 374 W N 1.299 122.629 121.300 0.050 0.000 2.578 374 W HA 0.660 5.320 4.660 0.000 0.000 0.346 374 W C 0.199 176.757 176.519 0.065 0.000 1.075 374 W CA -0.309 57.079 57.345 0.071 0.000 1.233 374 W CB 1.994 31.503 29.460 0.082 0.000 1.358 374 W HN 1.078 nan 8.180 nan 0.000 0.574 375 S N 0.788 116.699 115.700 0.353 0.000 2.565 375 S HA 0.701 5.172 4.470 0.001 0.000 0.269 375 S C -1.223 173.477 174.600 0.167 0.000 1.153 375 S CA -1.451 56.870 58.200 0.201 0.000 0.835 375 S CB 1.791 65.054 63.200 0.105 0.000 1.122 375 S HN 0.525 nan 8.310 nan 0.000 0.462 376 R N 0.327 120.855 120.500 0.047 0.000 2.532 376 R HA 0.742 5.082 4.340 0.001 0.000 0.295 376 R C 1.330 177.586 176.300 -0.074 0.000 0.968 376 R CA -0.286 55.749 56.100 -0.107 0.000 0.916 376 R CB 1.286 31.471 30.300 -0.192 0.000 1.124 376 R HN 0.847 nan 8.270 nan 0.000 0.463 377 A N 1.452 124.211 122.820 -0.102 0.000 1.940 377 A HA -0.217 4.103 4.320 0.001 0.000 0.219 377 A C 1.992 179.545 177.584 -0.053 0.000 1.176 377 A CA 2.191 54.194 52.037 -0.057 0.000 0.631 377 A CB -0.668 18.297 19.000 -0.060 0.000 0.814 377 A HN 0.830 nan 8.150 nan 0.000 0.446 378 S N -1.700 113.952 115.700 -0.079 0.000 2.419 378 S HA 0.232 4.702 4.470 0.001 0.000 0.233 378 S C 1.642 176.220 174.600 -0.036 0.000 1.016 378 S CA 1.442 59.609 58.200 -0.056 0.000 0.974 378 S CB -0.657 62.502 63.200 -0.070 0.000 0.786 378 S HN 2.047 nan 8.310 nan 0.000 0.492 379 G N 0.813 109.593 108.800 -0.034 0.000 2.157 379 G HA2 -0.232 3.729 3.960 0.001 0.000 0.239 379 G HA3 -0.232 3.729 3.960 0.001 0.000 0.239 379 G C -0.006 174.888 174.900 -0.009 0.000 0.982 379 G CA 0.160 45.252 45.100 -0.013 0.000 0.650 379 G HN 0.604 nan 8.290 nan 0.000 0.527 380 K N 1.283 121.672 120.400 -0.018 0.000 2.219 380 K HA 0.392 4.712 4.320 0.001 0.000 0.258 380 K C -1.885 174.720 176.600 0.009 0.000 1.008 380 K CA -1.186 55.097 56.287 -0.007 0.000 0.928 380 K CB 0.598 33.090 32.500 -0.012 0.000 0.983 380 K HN 0.119 nan 8.250 nan 0.000 0.484 381 P HA -0.033 nan 4.420 nan 0.000 0.267 381 P C -0.523 176.799 177.300 0.036 0.000 1.200 381 P CA -0.140 62.970 63.100 0.016 0.000 0.772 381 P CB 0.568 32.270 31.700 0.003 0.000 0.855 382 V N -0.239 119.696 119.914 0.036 0.000 2.919 382 V HA 0.503 4.623 4.120 0.001 0.000 0.316 382 V C 0.140 176.213 176.094 -0.036 0.000 1.077 382 V CA -1.113 61.212 62.300 0.043 0.000 0.977 382 V CB 1.452 33.342 31.823 0.112 0.000 1.039 382 V HN 0.441 nan 8.190 nan 0.000 0.441 383 N N -0.085 118.576 118.700 -0.064 0.000 2.364 383 N HA 0.367 5.108 4.740 0.001 0.000 0.264 383 N C -0.561 174.877 175.510 -0.121 0.000 1.263 383 N CA -0.673 52.318 53.050 -0.098 0.000 0.959 383 N CB 0.307 38.757 38.487 -0.062 0.000 1.204 383 N HN 0.812 nan 8.380 nan 0.000 0.550 384 H N -0.825 118.237 119.070 -0.012 0.000 2.745 384 H HA 0.166 4.723 4.556 0.001 0.000 0.373 384 H C -0.009 175.298 175.328 -0.035 0.000 1.226 384 H CA 0.178 56.231 56.048 0.008 0.000 1.435 384 H CB 0.651 30.421 29.762 0.014 0.000 1.461 384 H HN 0.458 nan 8.280 nan 0.000 0.616 385 S N -0.461 115.342 115.700 0.171 0.000 2.632 385 S HA 0.414 4.885 4.470 0.001 0.000 0.289 385 S C -0.267 174.398 174.600 0.108 0.000 1.115 385 S CA -0.861 57.383 58.200 0.073 0.000 0.889 385 S CB 1.529 64.812 63.200 0.138 0.000 1.116 385 S HN 0.763 nan 8.310 nan 0.000 0.486 386 T N -0.840 113.759 114.554 0.075 0.000 2.849 386 T HA 0.635 4.985 4.350 0.001 0.000 0.284 386 T C -0.231 174.539 174.700 0.117 0.000 1.004 386 T CA -0.707 61.437 62.100 0.073 0.000 1.021 386 T CB 0.479 69.372 68.868 0.041 0.000 1.013 386 T HN 0.817 nan 8.240 nan 0.000 0.527 387 R N 0.661 121.214 120.500 0.087 0.000 2.515 387 R HA 0.484 4.824 4.340 0.001 0.000 0.278 387 R C -1.600 174.736 176.300 0.061 0.000 1.107 387 R CA -0.703 55.451 56.100 0.090 0.000 0.945 387 R CB 1.561 31.916 30.300 0.091 0.000 1.219 387 R HN 0.834 nan 8.270 nan 0.000 0.434 388 K N 3.270 123.705 120.400 0.059 0.000 2.553 388 K HA 0.229 4.550 4.320 0.001 0.000 0.250 388 K C -1.558 175.067 176.600 0.043 0.000 0.953 388 K CA -0.592 55.721 56.287 0.043 0.000 0.800 388 K CB 1.690 34.213 32.500 0.038 0.000 1.243 388 K HN 0.707 nan 8.250 nan 0.000 0.435 389 E N 3.345 123.566 120.200 0.035 0.000 2.222 389 E HA 0.408 4.758 4.350 0.001 0.000 0.267 389 E C -1.178 175.438 176.600 0.026 0.000 0.884 389 E CA -0.952 55.469 56.400 0.034 0.000 0.764 389 E CB 2.475 32.197 29.700 0.037 0.000 1.169 389 E HN 0.409 nan 8.360 nan 0.000 0.413 390 E N 2.049 122.263 120.200 0.024 0.000 2.263 390 E HA 0.207 4.557 4.350 0.001 0.000 0.268 390 E C -1.267 175.342 176.600 0.014 0.000 0.884 390 E CA -0.882 55.528 56.400 0.017 0.000 0.766 390 E CB 2.593 32.303 29.700 0.016 0.000 1.196 390 E HN 0.319 nan 8.360 nan 0.000 0.416 391 K N 2.801 123.208 120.400 0.011 0.000 2.379 391 K HA 0.047 4.367 4.320 0.001 0.000 0.284 391 K C -0.108 176.495 176.600 0.005 0.000 1.044 391 K CA -0.051 56.240 56.287 0.007 0.000 0.974 391 K CB 0.509 33.012 32.500 0.005 0.000 0.962 391 K HN 0.306 nan 8.250 nan 0.000 0.474 392 Q N 2.212 122.014 119.800 0.003 0.000 2.199 392 Q HA 0.100 4.441 4.340 0.001 0.000 0.232 392 Q C 0.828 176.829 176.000 0.000 0.000 0.969 392 Q CA -0.198 55.607 55.803 0.003 0.000 0.925 392 Q CB 0.990 29.731 28.738 0.004 0.000 1.198 392 Q HN 0.609 nan 8.270 nan 0.000 0.494 393 R N 1.343 121.843 120.500 0.000 0.000 2.127 393 R HA -0.178 4.162 4.340 0.001 0.000 0.238 393 R C 0.938 177.237 176.300 -0.002 0.000 1.134 393 R CA 1.996 58.095 56.100 -0.001 0.000 0.975 393 R CB 0.030 30.329 30.300 -0.001 0.000 0.865 393 R HN 0.625 nan 8.270 nan 0.000 0.447 394 N N -0.677 118.022 118.700 -0.002 0.000 2.449 394 N HA 0.072 4.813 4.740 0.001 0.000 0.191 394 N C 0.860 176.366 175.510 -0.006 0.000 1.161 394 N CA 0.799 53.847 53.050 -0.003 0.000 0.863 394 N CB 0.507 38.993 38.487 -0.002 0.000 0.980 394 N HN 0.373 nan 8.380 nan 0.000 0.458 395 G N -0.807 107.989 108.800 -0.006 0.000 2.179 395 G HA2 -0.324 3.637 3.960 0.001 0.000 0.260 395 G HA3 -0.324 3.637 3.960 0.001 0.000 0.260 395 G C 0.299 175.189 174.900 -0.016 0.000 0.977 395 G CA 0.771 45.865 45.100 -0.010 0.000 0.641 395 G HN 0.832 nan 8.290 nan 0.000 0.533 396 T N -1.769 112.776 114.554 -0.015 0.000 2.824 396 T HA 0.733 5.083 4.350 0.001 0.000 0.277 396 T C -0.070 174.621 174.700 -0.014 0.000 0.975 396 T CA -0.189 61.897 62.100 -0.023 0.000 0.966 396 T CB 2.350 71.206 68.868 -0.021 0.000 1.054 396 T HN 1.156 nan 8.240 nan 0.000 0.533 397 L N 1.583 122.794 121.223 -0.020 0.000 2.365 397 L HA 0.694 5.035 4.340 0.001 0.000 0.273 397 L C -0.135 176.736 176.870 0.003 0.000 1.000 397 L CA -0.227 54.611 54.840 -0.003 0.000 0.819 397 L CB 2.004 44.066 42.059 0.006 0.000 1.284 397 L HN 1.149 nan 8.230 nan 0.000 0.418 398 T N 2.035 116.600 114.554 0.018 0.000 2.829 398 T HA 0.779 5.130 4.350 0.001 0.000 0.280 398 T C -0.787 173.935 174.700 0.037 0.000 0.999 398 T CA -0.684 61.434 62.100 0.030 0.000 0.983 398 T CB 1.423 70.314 68.868 0.038 0.000 0.968 398 T HN 0.383 nan 8.240 nan 0.000 0.446 399 V N 3.441 123.380 119.914 0.042 0.000 2.448 399 V HA 0.594 4.714 4.120 0.001 0.000 0.295 399 V C 0.140 176.269 176.094 0.058 0.000 1.025 399 V CA -0.571 61.758 62.300 0.048 0.000 0.859 399 V CB 1.867 33.718 31.823 0.047 0.000 0.988 399 V HN 1.152 nan 8.190 nan 0.000 0.431 400 T N 3.426 118.021 114.554 0.068 0.000 2.829 400 T HA 0.566 4.917 4.350 0.001 0.000 0.280 400 T C -0.453 174.318 174.700 0.119 0.000 0.999 400 T CA -0.414 61.739 62.100 0.089 0.000 0.983 400 T CB 1.589 70.502 68.868 0.076 0.000 0.968 400 T HN 0.661 nan 8.240 nan 0.000 0.446 401 S N 1.833 117.643 115.700 0.183 0.000 2.547 401 S HA 0.696 5.166 4.470 0.001 0.000 0.281 401 S C -0.940 173.875 174.600 0.359 0.000 1.118 401 S CA -0.538 57.833 58.200 0.286 0.000 0.947 401 S CB 1.315 64.746 63.200 0.385 0.000 1.053 401 S HN 0.621 nan 8.310 nan 0.000 0.482 402 T N 4.342 119.016 114.554 0.200 0.000 2.812 402 T HA 0.549 4.900 4.350 0.001 0.000 0.282 402 T C -1.158 173.414 174.700 -0.213 0.000 0.990 402 T CA -0.369 61.743 62.100 0.019 0.000 0.960 402 T CB 1.109 69.963 68.868 -0.022 0.000 0.948 402 T HN 0.543 nan 8.240 nan 0.000 0.438 403 L N 6.158 127.037 121.223 -0.573 0.000 2.333 403 L HA 0.593 4.933 4.340 0.001 0.000 0.280 403 L C -2.692 173.836 176.870 -0.569 0.000 1.004 403 L CA -2.157 52.189 54.840 -0.823 0.000 0.820 403 L CB 1.450 42.443 42.059 -1.778 0.000 1.247 403 L HN 0.297 nan 8.230 nan 0.000 0.416 404 P HA 0.224 nan 4.420 nan 0.000 0.271 404 P C -1.157 175.950 177.300 -0.322 0.000 1.220 404 P CA -0.139 62.781 63.100 -0.300 0.000 0.768 404 P CB 1.044 32.630 31.700 -0.189 0.000 0.848 405 V N 0.575 120.289 119.914 -0.334 0.000 3.046 405 V HA 0.880 5.000 4.120 0.001 0.000 0.316 405 V C 0.294 176.317 176.094 -0.117 0.000 1.104 405 V CA -1.162 60.968 62.300 -0.283 0.000 1.006 405 V CB 1.501 32.982 31.823 -0.569 0.000 1.058 405 V HN 0.580 nan 8.190 nan 0.000 0.440 406 G N 0.954 109.772 108.800 0.029 0.000 2.343 406 G HA2 0.389 4.350 3.960 0.001 0.000 0.254 406 G HA3 0.389 4.350 3.960 0.001 0.000 0.254 406 G C 0.649 175.590 174.900 0.067 0.000 1.277 406 G CA 0.560 45.692 45.100 0.053 0.000 0.909 406 G HN 1.007 nan 8.290 nan 0.000 0.502 407 T N 2.006 116.565 114.554 0.008 0.000 2.684 407 T HA -0.196 4.155 4.350 0.001 0.000 0.267 407 T C 2.418 177.167 174.700 0.081 0.000 1.036 407 T CA 1.483 63.584 62.100 0.002 0.000 1.148 407 T CB -0.084 68.758 68.868 -0.043 0.000 0.863 407 T HN 0.585 nan 8.240 nan 0.000 0.436 408 R N 0.820 121.362 120.500 0.070 0.000 2.073 408 R HA -0.110 4.231 4.340 0.001 0.000 0.229 408 R C 1.922 178.282 176.300 0.100 0.000 1.120 408 R CA 1.634 57.779 56.100 0.076 0.000 0.967 408 R CB -0.256 30.074 30.300 0.049 0.000 0.862 408 R HN 0.243 nan 8.270 nan 0.000 0.436 409 D N 0.050 120.525 120.400 0.126 0.000 2.133 409 D HA -0.268 4.373 4.640 0.001 0.000 0.195 409 D C 1.516 177.941 176.300 0.209 0.000 0.997 409 D CA 1.187 55.279 54.000 0.154 0.000 0.840 409 D CB -0.499 40.432 40.800 0.219 0.000 0.947 409 D HN 0.451 nan 8.370 nan 0.000 0.452 410 W N 1.446 122.809 121.300 0.105 0.000 2.407 410 W HA -0.071 4.589 4.660 0.000 0.000 0.305 410 W C 1.987 178.540 176.519 0.057 0.000 1.196 410 W CA 0.594 58.008 57.345 0.115 0.000 1.311 410 W CB -0.402 29.060 29.460 0.003 0.000 1.135 410 W HN -0.092 nan 8.180 nan 0.000 0.514 411 I N 1.072 121.727 120.570 0.141 0.000 2.454 411 I HA -0.282 3.889 4.170 0.001 0.000 0.254 411 I C 1.871 177.959 176.117 -0.047 0.000 1.156 411 I CA 1.445 62.778 61.300 0.056 0.000 1.433 411 I CB -0.468 37.616 38.000 0.140 0.000 1.082 411 I HN 0.001 nan 8.210 nan 0.000 0.432 412 E N 0.322 120.496 120.200 -0.043 0.000 2.478 412 E HA 0.082 4.433 4.350 0.001 0.000 0.194 412 E C 1.216 177.751 176.600 -0.109 0.000 1.045 412 E CA 0.540 56.909 56.400 -0.052 0.000 0.868 412 E CB 0.370 30.060 29.700 -0.017 0.000 0.885 412 E HN 0.575 nan 8.360 nan 0.000 0.505 413 G N 2.492 111.171 108.800 -0.202 0.000 2.145 413 G HA2 -0.217 3.743 3.960 0.001 0.000 0.145 413 G HA3 -0.217 3.743 3.960 0.001 0.000 0.145 413 G C -0.055 174.704 174.900 -0.235 0.000 1.017 413 G CA -0.076 44.870 45.100 -0.256 0.000 0.682 413 G HN 0.194 nan 8.290 nan 0.000 0.504 414 E N 0.869 120.945 120.200 -0.206 0.000 2.436 414 E HA 0.509 4.860 4.350 0.001 0.000 0.262 414 E C 0.327 176.761 176.600 -0.277 0.000 1.063 414 E CA 0.699 56.957 56.400 -0.237 0.000 0.944 414 E CB 0.384 29.924 29.700 -0.266 0.000 0.950 414 E HN 0.109 nan 8.360 nan 0.000 0.444 415 T N 4.198 118.576 114.554 -0.293 0.000 2.779 415 T HA 0.355 4.706 4.350 0.001 0.000 0.280 415 T C -1.152 173.426 174.700 -0.204 0.000 0.987 415 T CA -0.249 61.766 62.100 -0.143 0.000 0.966 415 T CB 0.072 68.897 68.868 -0.072 0.000 0.933 415 T HN 0.287 nan 8.240 nan 0.000 0.442 416 Y N 2.022 122.435 120.300 0.189 0.000 2.360 416 Y HA 0.493 5.043 4.550 0.001 0.000 0.337 416 Y C 0.678 176.738 175.900 0.266 0.000 1.039 416 Y CA -0.925 57.333 58.100 0.262 0.000 1.109 416 Y CB 1.468 40.133 38.460 0.342 0.000 1.201 416 Y HN 0.473 nan 8.280 nan 0.000 0.458 417 Q N 2.078 122.112 119.800 0.391 0.000 2.340 417 Q HA 0.495 4.836 4.340 0.001 0.000 0.268 417 Q C -1.390 174.673 176.000 0.105 0.000 1.031 417 Q CA -0.747 55.183 55.803 0.211 0.000 0.804 417 Q CB 2.631 31.435 28.738 0.109 0.000 1.286 417 Q HN 0.739 nan 8.270 nan 0.000 0.448 418 c N 3.453 121.985 118.600 -0.115 0.000 2.281 418 c HA 0.579 5.150 4.570 0.001 0.000 0.325 418 c C -0.425 173.482 174.090 -0.304 0.000 1.282 418 c CA -0.392 55.626 56.329 -0.519 0.000 1.640 418 c CB 0.121 42.249 42.510 -0.636 0.000 2.288 418 c HN 0.874 nan 8.230 nan 0.000 0.507 419 R N 5.143 125.461 120.500 -0.303 0.000 2.343 419 R HA 0.701 5.041 4.340 0.001 0.000 0.320 419 R C -1.580 174.623 176.300 -0.161 0.000 0.956 419 R CA -0.351 55.648 56.100 -0.169 0.000 0.836 419 R CB 1.300 31.539 30.300 -0.102 0.000 1.151 419 R HN 0.671 nan 8.270 nan 0.000 0.450 420 V N 3.930 123.776 119.914 -0.113 0.000 2.417 420 V HA 0.404 4.524 4.120 0.001 0.000 0.291 420 V C -0.224 175.855 176.094 -0.026 0.000 1.024 420 V CA -0.674 61.581 62.300 -0.075 0.000 0.861 420 V CB 1.737 33.519 31.823 -0.068 0.000 0.985 420 V HN 0.923 nan 8.190 nan 0.000 0.436 421 T N 1.057 115.608 114.554 -0.004 0.000 2.809 421 T HA 0.518 4.869 4.350 0.001 0.000 0.284 421 T C -0.806 173.934 174.700 0.066 0.000 0.992 421 T CA -0.593 61.520 62.100 0.021 0.000 0.957 421 T CB 1.374 70.240 68.868 -0.004 0.000 0.942 421 T HN 0.710 nan 8.240 nan 0.000 0.439 422 H N 4.141 123.211 119.070 -0.001 0.000 2.529 422 H HA 0.332 4.888 4.556 0.001 0.000 0.348 422 H C -1.997 173.350 175.328 0.033 0.000 1.079 422 H CA -2.378 53.684 56.048 0.023 0.000 1.198 422 H CB 2.784 32.572 29.762 0.044 0.000 1.521 422 H HN 0.336 nan 8.280 nan 0.000 0.514 423 P HA -0.198 nan 4.420 nan 0.000 0.218 423 P C 1.056 178.419 177.300 0.105 0.000 1.146 423 P CA 1.460 64.514 63.100 -0.076 0.000 0.813 423 P CB 0.294 31.895 31.700 -0.165 0.000 0.778 424 H N -1.103 118.142 119.070 0.291 0.000 2.512 424 H HA 0.191 4.747 4.556 0.001 0.000 0.279 424 H C 0.997 176.423 175.328 0.163 0.000 0.999 424 H CA 0.073 56.285 56.048 0.273 0.000 1.283 424 H CB -0.416 29.544 29.762 0.332 0.000 1.421 424 H HN -0.018 nan 8.280 nan 0.000 0.554 425 L N 1.805 123.153 121.223 0.209 0.000 2.380 425 L HA 0.128 4.469 4.340 0.001 0.000 0.273 425 L C -1.085 175.775 176.870 -0.017 0.000 1.138 425 L CA -1.662 53.207 54.840 0.049 0.000 0.832 425 L CB 1.236 43.351 42.059 0.093 0.000 1.124 425 L HN 0.246 nan 8.230 nan 0.000 0.454 426 P HA -0.101 nan 4.420 nan 0.000 0.215 426 P C -0.645 176.636 177.300 -0.032 0.000 1.153 426 P CA 1.304 64.373 63.100 -0.053 0.000 0.853 426 P CB 0.248 31.915 31.700 -0.055 0.000 0.788 427 R N -2.641 117.846 120.500 -0.022 0.000 2.752 427 R HA 0.751 5.091 4.340 0.001 0.000 0.271 427 R C -1.076 175.217 176.300 -0.013 0.000 1.026 427 R CA -1.183 54.905 56.100 -0.020 0.000 0.901 427 R CB 0.703 30.987 30.300 -0.027 0.000 1.243 427 R HN -0.174 nan 8.270 nan 0.000 0.463 428 A N 1.160 123.971 122.820 -0.016 0.000 2.540 428 A HA 0.299 4.620 4.320 0.001 0.000 0.239 428 A C -0.528 177.041 177.584 -0.025 0.000 1.061 428 A CA -0.109 51.916 52.037 -0.019 0.000 0.758 428 A CB 0.071 19.057 19.000 -0.023 0.000 0.991 428 A HN 0.500 nan 8.150 nan 0.000 0.502 429 L N 2.924 124.128 121.223 -0.032 0.000 2.313 429 L HA 0.721 5.062 4.340 0.001 0.000 0.283 429 L C -0.288 176.548 176.870 -0.057 0.000 1.013 429 L CA -0.128 54.687 54.840 -0.042 0.000 0.816 429 L CB 1.326 43.357 42.059 -0.047 0.000 1.236 429 L HN 0.836 nan 8.230 nan 0.000 0.419 430 M N 4.394 123.966 119.600 -0.046 0.000 2.535 430 M HA 0.635 5.116 4.480 0.001 0.000 0.314 430 M C -1.104 175.175 176.300 -0.035 0.000 1.153 430 M CA -0.630 54.642 55.300 -0.048 0.000 0.924 430 M CB 1.503 34.088 32.600 -0.026 0.000 1.710 430 M HN 0.477 nan 8.290 nan 0.000 0.451 431 R N 1.729 122.208 120.500 -0.034 0.000 2.744 431 R HA 0.694 5.035 4.340 0.001 0.000 0.279 431 R C -1.596 174.738 176.300 0.056 0.000 0.977 431 R CA -0.763 55.341 56.100 0.007 0.000 0.906 431 R CB 2.342 32.641 30.300 -0.001 0.000 1.197 431 R HN 0.741 nan 8.270 nan 0.000 0.463 432 S N -0.150 115.607 115.700 0.096 0.000 2.536 432 S HA 0.596 5.067 4.470 0.001 0.000 0.287 432 S C -0.732 173.978 174.600 0.183 0.000 1.101 432 S CA -0.597 57.689 58.200 0.142 0.000 0.950 432 S CB 2.612 65.872 63.200 0.101 0.000 1.056 432 S HN 0.554 nan 8.310 nan 0.000 0.481 433 T N 0.854 115.567 114.554 0.265 0.000 2.903 433 T HA 0.801 5.151 4.350 0.001 0.000 0.299 433 T C -1.134 173.752 174.700 0.310 0.000 1.093 433 T CA -0.229 62.057 62.100 0.311 0.000 1.002 433 T CB 1.975 71.084 68.868 0.402 0.000 1.127 433 T HN 0.637 nan 8.240 nan 0.000 0.488 434 T N 1.294 115.953 114.554 0.176 0.000 2.786 434 T HA 0.479 4.830 4.350 0.001 0.000 0.316 434 T C -1.445 173.066 174.700 -0.314 0.000 1.503 434 T CA -0.813 61.154 62.100 -0.220 0.000 1.019 434 T CB 1.203 69.977 68.868 -0.157 0.000 1.415 434 T HN 0.970 nan 8.240 nan 0.000 0.496 435 K N 1.241 121.206 120.400 -0.725 0.000 2.440 435 K HA 0.296 4.617 4.320 0.001 0.000 0.270 435 K C 0.370 176.922 176.600 -0.079 0.000 0.980 435 K CA -0.301 55.778 56.287 -0.346 0.000 0.953 435 K CB 0.302 32.522 32.500 -0.466 0.000 0.925 435 K HN 0.484 nan 8.250 nan 0.000 0.497 436 T N 0.541 115.123 114.554 0.046 0.000 2.932 436 T HA -0.009 4.341 4.350 0.001 0.000 0.312 436 T C 0.870 175.587 174.700 0.029 0.000 1.071 436 T CA 0.118 62.255 62.100 0.061 0.000 1.128 436 T CB 0.242 69.172 68.868 0.104 0.000 0.984 436 T HN 0.743 nan 8.240 nan 0.000 0.549 437 S N 2.155 117.876 115.700 0.035 0.000 2.559 437 S HA 0.358 4.829 4.470 0.001 0.000 0.226 437 S C 1.079 175.705 174.600 0.043 0.000 1.000 437 S CA -0.212 58.002 58.200 0.024 0.000 0.948 437 S CB 0.232 63.438 63.200 0.010 0.000 0.870 437 S HN 0.880 nan 8.310 nan 0.000 0.497 438 G N 3.016 111.856 108.800 0.066 0.000 2.611 438 G HA2 0.499 4.459 3.960 0.001 0.000 0.273 438 G HA3 0.499 4.459 3.960 0.001 0.000 0.273 438 G C -2.296 172.652 174.900 0.080 0.000 1.305 438 G CA -1.241 43.905 45.100 0.077 0.000 1.010 438 G HN 0.317 nan 8.290 nan 0.000 0.509 439 P HA 0.242 nan 4.420 nan 0.000 0.272 439 P C -0.664 176.706 177.300 0.115 0.000 1.230 439 P CA -0.078 63.071 63.100 0.081 0.000 0.788 439 P CB 1.028 32.769 31.700 0.068 0.000 0.949 440 R N 0.628 121.196 120.500 0.114 0.000 2.589 440 R HA 0.773 5.114 4.340 0.001 0.000 0.293 440 R C -0.736 175.650 176.300 0.142 0.000 0.963 440 R CA -0.857 55.339 56.100 0.160 0.000 0.905 440 R CB 2.237 32.624 30.300 0.145 0.000 1.144 440 R HN 0.600 nan 8.270 nan 0.000 0.459 441 A N 1.385 124.313 122.820 0.181 0.000 2.437 441 A HA 0.634 4.955 4.320 0.001 0.000 0.293 441 A C -0.812 176.811 177.584 0.064 0.000 1.038 441 A CA -0.647 51.454 52.037 0.107 0.000 0.708 441 A CB 1.615 20.665 19.000 0.084 0.000 1.251 441 A HN 0.783 nan 8.150 nan 0.000 0.409 442 A N 3.357 126.188 122.820 0.018 0.000 2.386 442 A HA 0.708 5.029 4.320 0.001 0.000 0.248 442 A C -2.463 175.074 177.584 -0.077 0.000 1.082 442 A CA -1.114 50.885 52.037 -0.063 0.000 0.789 442 A CB -0.478 18.504 19.000 -0.031 0.000 1.025 442 A HN 0.528 nan 8.150 nan 0.000 0.490 443 P HA 0.302 nan 4.420 nan 0.000 0.275 443 P C -0.817 176.442 177.300 -0.069 0.000 1.228 443 P CA -0.109 62.974 63.100 -0.027 0.000 0.786 443 P CB 0.570 32.157 31.700 -0.189 0.000 0.927 444 E N 0.511 120.682 120.200 -0.049 0.000 2.175 444 E HA 0.440 4.790 4.350 0.001 0.000 0.278 444 E C -0.844 175.519 176.600 -0.395 0.000 0.969 444 E CA -0.875 55.384 56.400 -0.234 0.000 0.796 444 E CB 1.235 30.851 29.700 -0.140 0.000 1.104 444 E HN 0.089 nan 8.360 nan 0.000 0.395 445 V N 3.810 123.359 119.914 -0.608 0.000 2.487 445 V HA 0.382 4.502 4.120 0.001 0.000 0.298 445 V C -1.248 174.415 176.094 -0.718 0.000 1.028 445 V CA -0.822 61.184 62.300 -0.491 0.000 0.860 445 V CB 0.501 32.136 31.823 -0.313 0.000 0.991 445 V HN 0.576 nan 8.190 nan 0.000 0.427 446 Y N 2.214 122.461 120.300 -0.087 0.000 2.442 446 Y HA 0.810 5.360 4.550 0.001 0.000 0.344 446 Y C 0.169 175.883 175.900 -0.309 0.000 0.976 446 Y CA -0.768 57.206 58.100 -0.209 0.000 1.040 446 Y CB 2.300 40.699 38.460 -0.101 0.000 1.228 446 Y HN 0.727 nan 8.280 nan 0.000 0.451 447 A N 3.335 125.919 122.820 -0.395 0.000 2.371 447 A HA 0.912 5.233 4.320 0.001 0.000 0.311 447 A C -1.769 175.521 177.584 -0.489 0.000 1.068 447 A CA -0.602 51.291 52.037 -0.240 0.000 0.744 447 A CB 0.685 19.650 19.000 -0.059 0.000 1.239 447 A HN 0.563 nan 8.150 nan 0.000 0.435 448 F N 0.597 120.663 119.950 0.194 0.000 2.576 448 F HA 0.718 5.246 4.527 0.002 0.000 0.313 448 F C 0.462 176.319 175.800 0.095 0.000 1.078 448 F CA -0.520 57.559 58.000 0.132 0.000 0.921 448 F CB 2.530 41.602 39.000 0.120 0.000 1.232 448 F HN 0.720 nan 8.300 nan 0.000 0.459 449 A N 0.989 123.943 122.820 0.224 0.000 2.303 449 A HA 0.646 4.966 4.320 0.001 0.000 0.320 449 A C -0.139 177.480 177.584 0.059 0.000 1.192 449 A CA -0.714 51.369 52.037 0.078 0.000 0.821 449 A CB 0.391 19.387 19.000 -0.006 0.000 1.188 449 A HN 0.810 nan 8.150 nan 0.000 0.492 450 T N 1.555 116.119 114.554 0.017 0.000 2.932 450 T HA 0.429 4.779 4.350 0.001 0.000 0.312 450 T C -2.212 172.489 174.700 0.002 0.000 1.071 450 T CA -0.859 61.252 62.100 0.018 0.000 1.128 450 T CB -0.070 68.800 68.868 0.004 0.000 0.984 450 T HN 0.418 nan 8.240 nan 0.000 0.549 451 P HA 0.227 nan 4.420 nan 0.000 0.274 451 P C -0.120 177.212 177.300 0.054 0.000 1.246 451 P CA -0.663 62.450 63.100 0.023 0.000 0.795 451 P CB 0.328 32.052 31.700 0.041 0.000 1.006 452 E N 0.988 121.202 120.200 0.024 0.000 2.415 452 E HA -0.036 4.315 4.350 0.001 0.000 0.263 452 E C -0.920 175.759 176.600 0.132 0.000 0.995 452 E CA -0.287 56.154 56.400 0.069 0.000 0.915 452 E CB 0.362 30.084 29.700 0.038 0.000 0.951 452 E HN 0.394 nan 8.360 nan 0.000 0.449 453 W N 6.602 127.894 121.300 -0.014 0.000 2.417 453 W HA 0.304 4.963 4.660 -0.002 0.000 0.317 453 W C -2.386 174.132 176.519 -0.001 0.000 1.121 453 W CA -2.624 54.715 57.345 -0.011 0.000 1.208 453 W CB 1.097 30.549 29.460 -0.015 0.000 1.253 453 W HN 0.467 nan 8.180 nan 0.000 0.533 454 P HA 0.065 nan 4.420 nan 0.000 0.261 454 P C 0.499 177.821 177.300 0.036 0.000 1.183 454 P CA 1.901 64.905 63.100 -0.161 0.000 0.761 454 P CB 0.309 31.831 31.700 -0.297 0.000 0.785 455 G N 2.064 110.899 108.800 0.058 0.000 2.176 455 G HA2 -0.214 3.747 3.960 0.001 0.000 0.232 455 G HA3 -0.214 3.747 3.960 0.001 0.000 0.232 455 G C 0.380 175.347 174.900 0.112 0.000 0.986 455 G CA 0.003 45.157 45.100 0.089 0.000 0.643 455 G HN 0.526 nan 8.290 nan 0.000 0.522 456 S N 0.042 115.825 115.700 0.139 0.000 2.139 456 S HA 0.379 4.850 4.470 0.001 0.000 0.183 456 S C 1.155 175.838 174.600 0.139 0.000 1.473 456 S CA -0.197 58.085 58.200 0.137 0.000 1.263 456 S CB 1.001 64.300 63.200 0.166 0.000 1.170 456 S HN 0.460 nan 8.310 nan 0.000 0.430 457 R N 1.355 121.926 120.500 0.119 0.000 2.148 457 R HA -0.018 4.322 4.340 0.001 0.000 0.227 457 R C -0.114 176.314 176.300 0.212 0.000 1.103 457 R CA 1.215 57.400 56.100 0.142 0.000 0.983 457 R CB 0.151 30.512 30.300 0.102 0.000 0.874 457 R HN 0.295 nan 8.270 nan 0.000 0.451 458 D N 0.603 121.099 120.400 0.161 0.000 2.424 458 D HA 0.053 4.693 4.640 0.001 0.000 0.220 458 D C -0.551 175.846 176.300 0.160 0.000 1.150 458 D CA 0.286 54.359 54.000 0.121 0.000 0.831 458 D CB 0.562 41.361 40.800 -0.002 0.000 0.981 458 D HN 0.342 nan 8.370 nan 0.000 0.500 459 K N -0.357 120.207 120.400 0.272 0.000 2.502 459 K HA 0.668 4.988 4.320 0.001 0.000 0.257 459 K C -0.390 176.355 176.600 0.240 0.000 0.938 459 K CA -0.987 55.452 56.287 0.253 0.000 0.819 459 K CB 2.645 35.203 32.500 0.098 0.000 1.333 459 K HN -0.335 nan 8.250 nan 0.000 0.434 460 R N 0.628 121.232 120.500 0.174 0.000 2.836 460 R HA 0.520 4.861 4.340 0.001 0.000 0.269 460 R C -0.941 175.310 176.300 -0.082 0.000 1.010 460 R CA -0.924 55.165 56.100 -0.018 0.000 0.930 460 R CB 2.308 32.488 30.300 -0.200 0.000 1.218 460 R HN 0.816 nan 8.270 nan 0.000 0.473 461 T N 1.924 116.415 114.554 -0.105 0.000 2.807 461 T HA 0.545 4.895 4.350 0.001 0.000 0.279 461 T C -0.034 174.588 174.700 -0.130 0.000 0.993 461 T CA -0.626 61.392 62.100 -0.136 0.000 0.970 461 T CB 1.195 70.000 68.868 -0.104 0.000 0.950 461 T HN 0.189 nan 8.240 nan 0.000 0.441 462 L N 2.367 123.468 121.223 -0.203 0.000 2.309 462 L HA 0.818 5.158 4.340 0.001 0.000 0.282 462 L C 0.157 177.069 176.870 0.069 0.000 1.036 462 L CA -1.041 53.744 54.840 -0.092 0.000 0.806 462 L CB 1.268 43.171 42.059 -0.260 0.000 1.220 462 L HN 0.682 nan 8.230 nan 0.000 0.429 463 A N 2.216 125.211 122.820 0.292 0.000 2.356 463 A HA 0.597 4.918 4.320 0.001 0.000 0.310 463 A C -1.134 176.797 177.584 0.579 0.000 1.075 463 A CA -0.440 51.846 52.037 0.414 0.000 0.746 463 A CB 1.673 20.866 19.000 0.323 0.000 1.221 463 A HN 0.779 nan 8.150 nan 0.000 0.443 464 c N 3.944 122.899 118.600 0.590 0.000 2.340 464 c HA 0.714 5.285 4.570 0.001 0.000 0.323 464 c C -0.877 173.446 174.090 0.387 0.000 1.260 464 c CA -0.603 55.962 56.329 0.394 0.000 1.464 464 c CB 0.059 42.640 42.510 0.118 0.000 2.156 464 c HN 0.950 nan 8.230 nan 0.000 0.476 465 L N 8.063 129.501 121.223 0.358 0.000 2.265 465 L HA 0.716 5.056 4.340 0.001 0.000 0.289 465 L C -0.722 176.233 176.870 0.141 0.000 1.033 465 L CA 0.073 55.008 54.840 0.158 0.000 0.814 465 L CB 0.715 42.900 42.059 0.211 0.000 1.203 465 L HN 0.638 nan 8.230 nan 0.000 0.423 466 I N 5.992 126.621 120.570 0.097 0.000 2.389 466 I HA 0.484 4.654 4.170 0.001 0.000 0.288 466 I C -0.472 175.852 176.117 0.345 0.000 0.999 466 I CA -0.341 61.045 61.300 0.143 0.000 1.129 466 I CB 1.513 39.551 38.000 0.062 0.000 1.288 466 I HN 0.738 nan 8.210 nan 0.000 0.444 467 Q N 4.540 124.524 119.800 0.308 0.000 2.511 467 Q HA 0.527 4.868 4.340 0.001 0.000 0.289 467 Q C -0.537 175.548 176.000 0.141 0.000 1.021 467 Q CA -0.943 54.999 55.803 0.232 0.000 0.785 467 Q CB 1.746 30.567 28.738 0.139 0.000 1.472 467 Q HN 0.486 nan 8.270 nan 0.000 0.411 468 N N -0.993 117.672 118.700 -0.059 0.000 2.829 468 N HA -0.149 4.592 4.740 0.001 0.000 0.250 468 N C -1.098 174.389 175.510 -0.037 0.000 1.090 468 N CA 1.351 54.361 53.050 -0.067 0.000 0.781 468 N CB -1.747 36.745 38.487 0.008 0.000 1.124 468 N HN 0.645 nan 8.380 nan 0.000 0.559 469 F N -0.438 119.521 119.950 0.016 0.000 2.378 469 F HA 0.803 5.330 4.527 0.001 0.000 0.325 469 F C 0.486 176.373 175.800 0.145 0.000 1.097 469 F CA -0.885 57.063 58.000 -0.085 0.000 1.079 469 F CB 0.898 39.661 39.000 -0.394 0.000 1.240 469 F HN -0.121 nan 8.300 nan 0.000 0.519 470 M N 3.097 122.932 119.600 0.392 0.000 2.365 470 M HA 0.333 4.814 4.480 0.001 0.000 0.287 470 M C -2.619 174.000 176.300 0.531 0.000 1.154 470 M CA -1.806 53.772 55.300 0.464 0.000 0.941 470 M CB 3.168 35.936 32.600 0.281 0.000 1.704 470 M HN 0.427 nan 8.290 nan 0.000 0.479 471 P HA 0.065 nan 4.420 nan 0.000 0.293 471 P C -0.314 177.226 177.300 0.400 0.000 1.298 471 P CA 0.127 63.434 63.100 0.344 0.000 0.757 471 P CB 0.261 32.075 31.700 0.189 0.000 1.262 472 E N -1.062 119.119 120.200 -0.032 0.000 2.371 472 E HA -0.038 4.312 4.350 0.001 0.000 0.194 472 E C -0.303 176.343 176.600 0.078 0.000 1.012 472 E CA 0.199 56.402 56.400 -0.327 0.000 0.860 472 E CB -0.436 28.427 29.700 -1.394 0.000 0.811 472 E HN 0.283 nan 8.360 nan 0.000 0.502 473 D N 1.762 122.191 120.400 0.049 0.000 2.434 473 D HA 0.183 4.823 4.640 0.001 0.000 0.252 473 D C -0.215 176.096 176.300 0.018 0.000 1.185 473 D CA 0.665 54.676 54.000 0.018 0.000 0.886 473 D CB 1.326 42.129 40.800 0.005 0.000 1.148 473 D HN 0.240 nan 8.370 nan 0.000 0.483 474 I N 0.463 121.021 120.570 -0.019 0.000 2.841 474 I HA 0.132 4.303 4.170 0.001 0.000 0.298 474 I C -1.234 174.856 176.117 -0.046 0.000 1.304 474 I CA -0.325 60.925 61.300 -0.084 0.000 1.019 474 I CB 1.935 39.707 38.000 -0.381 0.000 1.282 474 I HN 0.118 nan 8.210 nan 0.000 0.432 475 S N 4.672 120.359 115.700 -0.022 0.000 2.503 475 S HA 0.746 5.216 4.470 0.001 0.000 0.301 475 S C -1.097 173.471 174.600 -0.053 0.000 1.087 475 S CA -0.576 57.626 58.200 0.003 0.000 1.042 475 S CB 2.095 65.354 63.200 0.098 0.000 1.043 475 S HN 0.351 nan 8.310 nan 0.000 0.489 476 V N 4.290 124.166 119.914 -0.063 0.000 2.540 476 V HA 0.593 4.714 4.120 0.001 0.000 0.302 476 V C -0.497 175.467 176.094 -0.216 0.000 1.035 476 V CA -0.735 61.471 62.300 -0.157 0.000 0.873 476 V CB 1.675 33.420 31.823 -0.131 0.000 0.992 476 V HN 0.909 nan 8.190 nan 0.000 0.428 477 Q N 2.669 122.277 119.800 -0.320 0.000 2.484 477 Q HA 0.565 4.905 4.340 0.001 0.000 0.285 477 Q C -2.055 173.724 176.000 -0.369 0.000 1.097 477 Q CA -0.863 54.771 55.803 -0.282 0.000 0.802 477 Q CB 2.697 31.322 28.738 -0.188 0.000 1.444 477 Q HN 0.600 nan 8.270 nan 0.000 0.429 478 W N 0.665 121.853 121.300 -0.186 0.000 2.736 478 W HA 0.626 5.286 4.660 0.000 0.000 0.335 478 W C -1.182 175.356 176.519 0.031 0.000 1.059 478 W CA -0.468 56.841 57.345 -0.060 0.000 1.226 478 W CB 1.663 31.102 29.460 -0.036 0.000 1.416 478 W HN 0.454 nan 8.180 nan 0.000 0.505 479 L N 3.045 124.447 121.223 0.299 0.000 2.354 479 L HA 0.530 4.871 4.340 0.001 0.000 0.269 479 L C -0.335 176.719 176.870 0.306 0.000 1.005 479 L CA -0.901 54.077 54.840 0.230 0.000 0.819 479 L CB 1.877 44.002 42.059 0.110 0.000 1.311 479 L HN 0.450 nan 8.230 nan 0.000 0.423 480 H N 2.746 121.885 119.070 0.116 0.000 2.865 480 H HA 0.223 4.779 4.556 0.001 0.000 0.362 480 H C -0.355 174.953 175.328 -0.033 0.000 1.114 480 H CA -0.517 55.530 56.048 -0.003 0.000 1.208 480 H CB 1.652 31.442 29.762 0.047 0.000 1.727 480 H HN 0.704 nan 8.280 nan 0.000 0.534 481 N N 3.392 121.686 118.700 -0.677 0.000 2.740 481 N HA -0.211 4.530 4.740 0.001 0.000 0.248 481 N C -0.231 175.163 175.510 -0.194 0.000 1.062 481 N CA 1.590 54.356 53.050 -0.473 0.000 0.704 481 N CB -0.660 37.515 38.487 -0.520 0.000 0.968 481 N HN 0.852 nan 8.380 nan 0.000 0.547 482 E N -4.279 115.849 120.200 -0.121 0.000 3.916 482 E HA -0.221 4.129 4.350 0.001 0.000 0.331 482 E C -0.085 176.508 176.600 -0.012 0.000 0.729 482 E CA 1.190 57.560 56.400 -0.051 0.000 1.222 482 E CB -1.869 27.801 29.700 -0.051 0.000 1.633 482 E HN 0.374 nan 8.360 nan 0.000 0.437 483 V N 1.046 120.960 119.914 0.000 0.000 2.513 483 V HA 0.291 4.411 4.120 0.001 0.000 0.299 483 V C 0.147 176.289 176.094 0.081 0.000 1.035 483 V CA -0.523 61.801 62.300 0.039 0.000 0.889 483 V CB 1.829 33.674 31.823 0.036 0.000 0.988 483 V HN 0.229 nan 8.190 nan 0.000 0.440 484 Q N 4.977 124.826 119.800 0.082 0.000 2.297 484 Q HA 0.355 4.695 4.340 0.001 0.000 0.267 484 Q C -0.770 175.297 176.000 0.113 0.000 1.006 484 Q CA -0.242 55.620 55.803 0.097 0.000 0.896 484 Q CB 0.766 29.548 28.738 0.074 0.000 1.186 484 Q HN 0.719 nan 8.270 nan 0.000 0.392 485 L N 6.026 127.345 121.223 0.160 0.000 2.452 485 L HA 0.270 4.610 4.340 0.001 0.000 0.267 485 L C -1.847 175.104 176.870 0.135 0.000 1.188 485 L CA -2.015 52.922 54.840 0.162 0.000 0.821 485 L CB 0.095 42.282 42.059 0.213 0.000 1.102 485 L HN 0.620 nan 8.230 nan 0.000 0.470 486 P HA -0.006 nan 4.420 nan 0.000 0.266 486 P C -0.111 177.235 177.300 0.077 0.000 1.195 486 P CA -0.162 62.977 63.100 0.066 0.000 0.768 486 P CB 0.435 32.159 31.700 0.040 0.000 0.838 487 D N 2.217 122.636 120.400 0.032 0.000 2.228 487 D HA -0.185 4.456 4.640 0.001 0.000 0.203 487 D C 1.683 177.881 176.300 -0.169 0.000 0.988 487 D CA 1.686 55.667 54.000 -0.032 0.000 0.864 487 D CB -0.451 40.309 40.800 -0.067 0.000 0.928 487 D HN 0.412 nan 8.370 nan 0.000 0.469 488 A N 0.599 123.368 122.820 -0.086 0.000 2.168 488 A HA -0.080 4.241 4.320 0.001 0.000 0.215 488 A C 2.044 179.576 177.584 -0.087 0.000 1.152 488 A CA 0.497 52.475 52.037 -0.099 0.000 0.716 488 A CB -0.093 18.874 19.000 -0.054 0.000 0.794 488 A HN -0.028 nan 8.150 nan 0.000 0.465 489 R N 0.170 120.650 120.500 -0.034 0.000 2.148 489 R HA -0.014 4.327 4.340 0.001 0.000 0.223 489 R C 0.691 176.973 176.300 -0.030 0.000 1.088 489 R CA 1.108 57.199 56.100 -0.015 0.000 0.985 489 R CB -0.407 29.913 30.300 0.033 0.000 0.880 489 R HN 0.921 nan 8.270 nan 0.000 0.451 490 H N -2.000 117.038 119.070 -0.054 0.000 2.864 490 H HA 0.537 5.093 4.556 0.000 0.000 0.354 490 H C -0.910 174.432 175.328 0.024 0.000 1.208 490 H CA -0.758 55.258 56.048 -0.055 0.000 1.191 490 H CB 1.693 31.452 29.762 -0.005 0.000 1.889 490 H HN -0.072 nan 8.280 nan 0.000 0.574 491 S N 0.259 116.050 115.700 0.151 0.000 2.569 491 S HA 0.578 5.048 4.470 0.001 0.000 0.280 491 S C -1.081 173.708 174.600 0.315 0.000 1.111 491 S CA -0.759 57.505 58.200 0.106 0.000 0.887 491 S CB 2.034 65.265 63.200 0.051 0.000 1.095 491 S HN 0.751 nan 8.310 nan 0.000 0.476 492 T N 2.162 116.860 114.554 0.239 0.000 2.886 492 T HA 0.626 4.976 4.350 0.001 0.000 0.292 492 T C 0.086 174.886 174.700 0.168 0.000 1.012 492 T CA -0.657 61.595 62.100 0.254 0.000 0.982 492 T CB 1.599 70.619 68.868 0.254 0.000 1.018 492 T HN 0.983 nan 8.240 nan 0.000 0.451 493 T N 1.489 116.158 114.554 0.191 0.000 2.856 493 T HA 0.284 4.635 4.350 0.001 0.000 0.306 493 T C 0.227 174.974 174.700 0.078 0.000 1.062 493 T CA -0.764 61.419 62.100 0.137 0.000 1.083 493 T CB 0.218 69.202 68.868 0.193 0.000 0.984 493 T HN 0.557 nan 8.240 nan 0.000 0.542 494 Q N 1.947 121.768 119.800 0.035 0.000 2.364 494 Q HA 0.235 4.576 4.340 0.001 0.000 0.267 494 Q C -2.281 173.699 176.000 -0.033 0.000 0.999 494 Q CA -1.575 54.230 55.803 0.004 0.000 0.886 494 Q CB -0.106 28.628 28.738 -0.007 0.000 1.243 494 Q HN 0.495 nan 8.270 nan 0.000 0.415 495 P HA -0.004 nan 4.420 nan 0.000 0.265 495 P C -0.832 176.459 177.300 -0.015 0.000 1.193 495 P CA 0.563 63.654 63.100 -0.015 0.000 0.765 495 P CB 0.636 32.323 31.700 -0.022 0.000 0.823 496 R N 1.965 122.386 120.500 -0.131 0.000 2.808 496 R HA 0.386 4.726 4.340 0.001 0.000 0.272 496 R C -0.250 176.061 176.300 0.018 0.000 0.995 496 R CA -1.126 54.948 56.100 -0.043 0.000 0.917 496 R CB 2.074 32.231 30.300 -0.238 0.000 1.217 496 R HN 0.358 nan 8.270 nan 0.000 0.471 497 K N 1.441 121.831 120.400 -0.017 0.000 2.401 497 K HA 0.048 4.368 4.320 0.001 0.000 0.278 497 K C 0.581 177.213 176.600 0.054 0.000 1.018 497 K CA 0.165 56.296 56.287 -0.261 0.000 0.981 497 K CB 0.702 33.042 32.500 -0.267 0.000 0.933 497 K HN 0.621 nan 8.250 nan 0.000 0.477 498 T N -0.290 114.257 114.554 -0.012 0.000 2.689 498 T HA 0.106 4.456 4.350 0.001 0.000 0.308 498 T C 1.008 175.679 174.700 -0.048 0.000 1.021 498 T CA -0.491 61.620 62.100 0.018 0.000 0.973 498 T CB 0.540 69.372 68.868 -0.060 0.000 1.113 498 T HN 0.351 nan 8.240 nan 0.000 0.522 499 K N 0.145 120.511 120.400 -0.058 0.000 2.487 499 K HA 0.209 4.530 4.320 0.001 0.000 0.192 499 K C 1.244 177.808 176.600 -0.060 0.000 1.027 499 K CA 0.482 56.739 56.287 -0.050 0.000 1.054 499 K CB -0.174 32.299 32.500 -0.045 0.000 0.824 499 K HN 0.783 nan 8.250 nan 0.000 0.510 500 G N -0.189 108.564 108.800 -0.077 0.000 3.259 500 G HA2 0.124 4.085 3.960 0.001 0.000 0.193 500 G HA3 0.124 4.085 3.960 0.001 0.000 0.193 500 G C -0.748 174.089 174.900 -0.106 0.000 1.457 500 G CA -0.271 44.785 45.100 -0.075 0.000 0.771 500 G HN 0.057 nan 8.290 nan 0.000 0.765 501 S N 0.490 116.133 115.700 -0.095 0.000 2.513 501 S HA 0.613 5.083 4.470 0.001 0.000 0.276 501 S C 0.555 175.057 174.600 -0.163 0.000 1.254 501 S CA 0.446 58.580 58.200 -0.110 0.000 1.053 501 S CB 0.708 63.874 63.200 -0.057 0.000 0.958 501 S HN 1.914 nan 8.310 nan 0.000 0.491 502 G N 1.952 110.599 108.800 -0.255 0.000 2.698 502 G HA2 -0.100 3.860 3.960 0.001 0.000 0.225 502 G HA3 -0.100 3.860 3.960 0.001 0.000 0.225 502 G C -1.091 173.448 174.900 -0.602 0.000 1.345 502 G CA -0.765 44.149 45.100 -0.310 0.000 0.871 502 G HN 0.508 nan 8.290 nan 0.000 0.540 503 F N -0.371 119.251 119.950 -0.546 0.000 2.618 503 F HA 0.881 5.408 4.527 0.000 0.000 0.332 503 F C 0.487 175.852 175.800 -0.725 0.000 1.061 503 F CA -0.228 57.404 58.000 -0.613 0.000 0.974 503 F CB 2.052 40.642 39.000 -0.684 0.000 1.310 503 F HN 0.733 nan 8.300 nan 0.000 0.491 504 F N 0.112 119.933 119.950 -0.215 0.000 2.613 504 F HA 0.869 5.396 4.527 -0.000 0.000 0.310 504 F C -1.581 174.307 175.800 0.146 0.000 1.085 504 F CA -1.492 56.473 58.000 -0.059 0.000 0.945 504 F CB 1.205 40.129 39.000 -0.126 0.000 1.298 504 F HN 0.425 nan 8.300 nan 0.000 0.455 505 V N -0.522 119.531 119.914 0.232 0.000 3.078 505 V HA 0.711 4.832 4.120 0.001 0.000 0.311 505 V C -1.818 174.363 176.094 0.144 0.000 1.138 505 V CA -1.125 61.250 62.300 0.125 0.000 1.007 505 V CB 2.005 33.937 31.823 0.182 0.000 1.045 505 V HN 0.850 nan 8.190 nan 0.000 0.432 506 F N 1.251 121.373 119.950 0.287 0.000 2.495 506 F HA 0.803 5.331 4.527 0.001 0.000 0.327 506 F C 0.522 176.471 175.800 0.248 0.000 1.103 506 F CA -0.157 58.014 58.000 0.285 0.000 0.949 506 F CB 2.205 41.366 39.000 0.268 0.000 1.142 506 F HN 0.751 nan 8.300 nan 0.000 0.457 507 S N 3.431 119.423 115.700 0.486 0.000 2.513 507 S HA 0.704 5.175 4.470 0.001 0.000 0.299 507 S C -1.002 173.921 174.600 0.539 0.000 1.087 507 S CA -0.681 57.813 58.200 0.489 0.000 1.012 507 S CB 1.175 64.652 63.200 0.461 0.000 1.044 507 S HN 0.747 nan 8.310 nan 0.000 0.485 508 R N 3.149 123.879 120.500 0.383 0.000 2.561 508 R HA 0.694 5.035 4.340 0.001 0.000 0.297 508 R C -2.104 174.129 176.300 -0.111 0.000 0.969 508 R CA -0.717 55.469 56.100 0.144 0.000 0.879 508 R CB 1.274 31.625 30.300 0.084 0.000 1.178 508 R HN 0.547 nan 8.270 nan 0.000 0.445 509 L N 3.317 124.281 121.223 -0.432 0.000 2.441 509 L HA 0.408 4.749 4.340 0.001 0.000 0.270 509 L C -1.133 175.460 176.870 -0.463 0.000 0.973 509 L CA -0.173 54.266 54.840 -0.668 0.000 0.842 509 L CB 2.010 43.134 42.059 -1.558 0.000 1.239 509 L HN 0.660 nan 8.230 nan 0.000 0.406 510 E N 4.337 124.361 120.200 -0.294 0.000 2.259 510 E HA 0.503 4.853 4.350 0.001 0.000 0.281 510 E C -0.513 175.951 176.600 -0.226 0.000 1.037 510 E CA -0.417 55.856 56.400 -0.212 0.000 0.854 510 E CB 1.549 31.170 29.700 -0.131 0.000 1.051 510 E HN 0.517 nan 8.360 nan 0.000 0.409 511 V N -0.189 119.601 119.914 -0.206 0.000 3.046 511 V HA 0.732 4.852 4.120 0.001 0.000 0.316 511 V C -0.058 176.051 176.094 0.024 0.000 1.104 511 V CA -0.905 61.295 62.300 -0.168 0.000 1.006 511 V CB 1.867 33.428 31.823 -0.437 0.000 1.058 511 V HN 0.752 nan 8.190 nan 0.000 0.440 512 T N -1.152 113.410 114.554 0.013 0.000 2.912 512 T HA 0.490 4.840 4.350 0.001 0.000 0.288 512 T C 0.791 175.210 174.700 -0.468 0.000 1.030 512 T CA -0.193 61.851 62.100 -0.094 0.000 1.020 512 T CB 1.955 70.752 68.868 -0.118 0.000 1.056 512 T HN 0.959 nan 8.240 nan 0.000 0.480 513 R N 0.959 120.886 120.500 -0.955 0.000 2.103 513 R HA -0.148 4.192 4.340 0.001 0.000 0.242 513 R C 2.374 178.041 176.300 -1.054 0.000 1.142 513 R CA 1.893 56.886 56.100 -1.845 0.000 0.960 513 R CB -1.008 28.712 30.300 -0.967 0.000 0.858 513 R HN 0.841 nan 8.270 nan 0.000 0.439 514 A N 0.680 123.196 122.820 -0.506 0.000 1.940 514 A HA -0.203 4.118 4.320 0.001 0.000 0.219 514 A C 1.903 179.384 177.584 -0.171 0.000 1.176 514 A CA 1.726 53.602 52.037 -0.270 0.000 0.631 514 A CB -0.398 18.512 19.000 -0.151 0.000 0.814 514 A HN 0.550 nan 8.150 nan 0.000 0.446 515 E N -1.103 119.016 120.200 -0.135 0.000 2.015 515 E HA -0.207 4.144 4.350 0.001 0.000 0.191 515 E C 1.841 178.535 176.600 0.156 0.000 0.991 515 E CA 1.589 58.004 56.400 0.024 0.000 0.802 515 E CB -0.351 29.346 29.700 -0.004 0.000 0.759 515 E HN 1.008 nan 8.360 nan 0.000 0.447 516 W N 1.650 123.089 121.300 0.232 0.000 2.519 516 W HA 0.019 4.680 4.660 0.001 0.000 0.266 516 W C 1.260 177.873 176.519 0.155 0.000 1.253 516 W CA 0.538 58.044 57.345 0.269 0.000 1.274 516 W CB -0.232 29.430 29.460 0.338 0.000 1.114 516 W HN -0.051 nan 8.180 nan 0.000 0.596 517 E N 0.519 120.674 120.200 -0.075 0.000 2.216 517 E HA -0.224 4.126 4.350 0.001 0.000 0.192 517 E C 2.195 178.826 176.600 0.052 0.000 0.988 517 E CA 1.159 57.561 56.400 0.004 0.000 0.834 517 E CB -0.298 29.309 29.700 -0.155 0.000 0.772 517 E HN 0.541 nan 8.360 nan 0.000 0.479 518 Q N 1.470 121.303 119.800 0.054 0.000 2.016 518 Q HA -0.105 4.235 4.340 0.001 0.000 0.200 518 Q C 0.566 176.606 176.000 0.066 0.000 0.978 518 Q CA 1.103 56.942 55.803 0.061 0.000 0.833 518 Q CB 0.330 29.118 28.738 0.085 0.000 0.895 518 Q HN -0.113 nan 8.270 nan 0.000 0.427 519 K N 0.662 121.142 120.400 0.133 0.000 2.616 519 K HA 0.072 4.393 4.320 0.001 0.000 0.255 519 K C -1.940 174.732 176.600 0.120 0.000 0.995 519 K CA -0.347 55.977 56.287 0.063 0.000 0.860 519 K CB 1.505 33.935 32.500 -0.117 0.000 1.264 519 K HN -0.097 nan 8.250 nan 0.000 0.451 520 D N 4.168 124.650 120.400 0.138 0.000 2.713 520 D HA 0.090 4.731 4.640 0.001 0.000 0.229 520 D C -1.140 175.217 176.300 0.096 0.000 1.136 520 D CA 0.402 54.525 54.000 0.206 0.000 1.010 520 D CB 0.216 41.166 40.800 0.250 0.000 1.084 520 D HN 0.555 nan 8.370 nan 0.000 0.495 521 E N 1.957 122.097 120.200 -0.099 0.000 2.343 521 E HA 0.248 4.599 4.350 0.001 0.000 0.288 521 E C -1.594 174.878 176.600 -0.213 0.000 0.907 521 E CA -0.616 55.763 56.400 -0.036 0.000 0.792 521 E CB 0.698 30.387 29.700 -0.019 0.000 1.275 521 E HN 0.013 nan 8.360 nan 0.000 0.402 522 F N 3.980 124.075 119.950 0.241 0.000 2.529 522 F HA 0.536 5.064 4.527 0.001 0.000 0.320 522 F C -0.036 175.919 175.800 0.259 0.000 1.118 522 F CA -0.699 57.485 58.000 0.307 0.000 0.915 522 F CB 1.509 40.700 39.000 0.318 0.000 1.161 522 F HN 0.307 nan 8.300 nan 0.000 0.445 523 I N 2.950 123.737 120.570 0.362 0.000 2.339 523 I HA 0.271 4.441 4.170 0.001 0.000 0.290 523 I C -0.700 175.355 176.117 -0.103 0.000 0.994 523 I CA -0.681 60.686 61.300 0.112 0.000 1.191 523 I CB 1.465 39.489 38.000 0.039 0.000 1.343 523 I HN 0.596 nan 8.210 nan 0.000 0.458 524 c N 8.037 126.382 118.600 -0.424 0.000 2.265 524 c HA 0.517 5.087 4.570 0.001 0.000 0.332 524 c C 0.204 173.971 174.090 -0.538 0.000 1.248 524 c CA -0.397 55.346 56.329 -0.976 0.000 1.727 524 c CB -0.021 41.831 42.510 -1.097 0.000 2.348 524 c HN 0.911 nan 8.230 nan 0.000 0.519 525 R N 4.846 125.052 120.500 -0.490 0.000 2.534 525 R HA 0.709 5.050 4.340 0.001 0.000 0.301 525 R C -0.796 175.347 176.300 -0.261 0.000 0.961 525 R CA -0.229 55.701 56.100 -0.282 0.000 0.871 525 R CB 1.476 31.673 30.300 -0.172 0.000 1.170 525 R HN 0.862 nan 8.270 nan 0.000 0.446 526 A N 3.760 126.457 122.820 -0.204 0.000 2.317 526 A HA 0.563 4.883 4.320 0.001 0.000 0.327 526 A C -0.961 176.572 177.584 -0.086 0.000 1.178 526 A CA -0.642 51.293 52.037 -0.171 0.000 0.817 526 A CB 1.711 20.580 19.000 -0.218 0.000 1.189 526 A HN 0.468 nan 8.150 nan 0.000 0.489 527 V N 4.318 124.218 119.914 -0.023 0.000 2.384 527 V HA 0.475 4.595 4.120 0.001 0.000 0.287 527 V C -0.310 175.829 176.094 0.075 0.000 1.020 527 V CA -0.268 62.065 62.300 0.054 0.000 0.850 527 V CB 1.106 33.038 31.823 0.181 0.000 0.987 527 V HN 0.962 nan 8.190 nan 0.000 0.436 528 H N 3.749 122.764 119.070 -0.091 0.000 3.038 528 H HA 0.235 4.792 4.556 0.001 0.000 0.362 528 H C 0.718 175.939 175.328 -0.179 0.000 1.167 528 H CA -0.236 55.757 56.048 -0.092 0.000 1.197 528 H CB 2.431 32.096 29.762 -0.161 0.000 1.840 528 H HN 0.838 nan 8.280 nan 0.000 0.540 529 E N 2.301 122.244 120.200 -0.428 0.000 2.267 529 E HA -0.099 4.251 4.350 0.001 0.000 0.197 529 E C 1.144 177.658 176.600 -0.143 0.000 0.998 529 E CA 1.167 57.347 56.400 -0.367 0.000 0.830 529 E CB 0.122 29.818 29.700 -0.007 0.000 0.751 529 E HN 0.445 nan 8.360 nan 0.000 0.491 530 A N 1.320 124.261 122.820 0.201 0.000 2.178 530 A HA 0.401 4.721 4.320 0.001 0.000 0.211 530 A C 1.406 179.045 177.584 0.090 0.000 1.157 530 A CA 0.394 52.560 52.037 0.214 0.000 0.780 530 A CB -0.045 19.162 19.000 0.344 0.000 0.828 530 A HN 0.349 nan 8.150 nan 0.000 0.476 531 A N 0.500 123.355 122.820 0.058 0.000 2.371 531 A HA 0.588 4.909 4.320 0.001 0.000 0.257 531 A C 0.492 178.029 177.584 -0.077 0.000 1.089 531 A CA 0.398 52.416 52.037 -0.030 0.000 0.794 531 A CB 0.119 19.090 19.000 -0.048 0.000 1.029 531 A HN 1.097 nan 8.150 nan 0.000 0.488 532 S N 1.175 116.838 115.700 -0.063 0.000 2.618 532 S HA 0.726 5.197 4.470 0.001 0.000 0.277 532 S C -1.930 172.639 174.600 -0.053 0.000 1.138 532 S CA -0.599 57.562 58.200 -0.066 0.000 0.844 532 S CB 1.239 64.409 63.200 -0.050 0.000 1.127 532 S HN 0.545 nan 8.310 nan 0.000 0.474 533 P HA 0.185 nan 4.420 nan 0.000 0.222 533 P C 0.372 177.632 177.300 -0.066 0.000 1.153 533 P CA 0.503 63.574 63.100 -0.048 0.000 0.798 533 P CB -0.017 31.663 31.700 -0.034 0.000 0.796 534 S N 0.011 115.667 115.700 -0.074 0.000 2.525 534 S HA 0.198 4.668 4.470 0.001 0.000 0.242 534 S C -0.227 174.293 174.600 -0.135 0.000 1.164 534 S CA -0.358 57.791 58.200 -0.085 0.000 1.154 534 S CB 0.187 63.360 63.200 -0.046 0.000 0.875 534 S HN 0.019 nan 8.310 nan 0.000 0.482 535 Q N 0.345 120.020 119.800 -0.208 0.000 2.480 535 Q HA -0.146 4.194 4.340 0.001 0.000 0.265 535 Q C -0.301 175.612 176.000 -0.145 0.000 1.072 535 Q CA 1.105 56.726 55.803 -0.303 0.000 1.018 535 Q CB -2.146 26.184 28.738 -0.680 0.000 1.433 535 Q HN 0.488 nan 8.270 nan 0.000 0.513 536 T N -1.035 113.463 114.554 -0.094 0.000 2.916 536 T HA 0.753 5.103 4.350 0.001 0.000 0.298 536 T C -1.255 173.399 174.700 -0.075 0.000 1.031 536 T CA -0.377 61.685 62.100 -0.064 0.000 0.993 536 T CB 2.417 71.261 68.868 -0.040 0.000 1.045 536 T HN 0.123 nan 8.240 nan 0.000 0.454 537 V N 4.008 123.867 119.914 -0.092 0.000 2.808 537 V HA 0.808 4.929 4.120 0.001 0.000 0.308 537 V C -1.792 174.218 176.094 -0.139 0.000 1.099 537 V CA -0.526 61.707 62.300 -0.112 0.000 0.920 537 V CB 1.930 33.678 31.823 -0.124 0.000 1.014 537 V HN 1.034 nan 8.190 nan 0.000 0.425 538 Q N 4.692 124.408 119.800 -0.140 0.000 2.511 538 Q HA 0.832 5.173 4.340 0.001 0.000 0.289 538 Q C -1.476 174.429 176.000 -0.159 0.000 1.021 538 Q CA -1.229 54.477 55.803 -0.162 0.000 0.785 538 Q CB 2.783 31.444 28.738 -0.129 0.000 1.472 538 Q HN 0.633 nan 8.270 nan 0.000 0.411 539 R N 0.387 120.783 120.500 -0.173 0.000 2.522 539 R HA 0.727 5.067 4.340 0.001 0.000 0.283 539 R C -1.897 174.347 176.300 -0.095 0.000 1.074 539 R CA 0.164 56.180 56.100 -0.140 0.000 0.925 539 R CB 2.194 32.386 30.300 -0.181 0.000 1.205 539 R HN 0.887 nan 8.270 nan 0.000 0.436 540 A N 2.704 125.503 122.820 -0.036 0.000 2.286 540 A HA 0.756 5.076 4.320 0.001 0.000 0.286 540 A C -0.922 176.699 177.584 0.062 0.000 1.097 540 A CA -0.507 51.553 52.037 0.038 0.000 0.821 540 A CB 1.428 20.454 19.000 0.044 0.000 1.076 540 A HN 0.592 nan 8.150 nan 0.000 0.490 541 V N 0.670 120.680 119.914 0.160 0.000 2.971 541 V HA 0.699 4.820 4.120 0.001 0.000 0.309 541 V C -0.452 175.787 176.094 0.242 0.000 1.130 541 V CA -0.288 62.106 62.300 0.157 0.000 0.964 541 V CB 2.592 34.510 31.823 0.157 0.000 1.029 541 V HN 1.040 nan 8.190 nan 0.000 0.427 542 S N 3.214 119.015 115.700 0.167 0.000 2.536 542 S HA 0.506 4.977 4.470 0.001 0.000 0.298 542 S C 0.628 175.278 174.600 0.083 0.000 1.083 542 S CA -0.432 57.877 58.200 0.181 0.000 0.995 542 S CB 1.878 65.147 63.200 0.115 0.000 1.058 542 S HN 0.613 nan 8.310 nan 0.000 0.488 543 V N 1.765 121.693 119.914 0.022 0.000 2.427 543 V HA -0.046 4.074 4.120 0.001 0.000 0.248 543 V C 0.570 176.539 176.094 -0.209 0.000 1.051 543 V CA 1.413 63.571 62.300 -0.236 0.000 1.048 543 V CB -0.453 30.951 31.823 -0.699 0.000 0.666 543 V HN 0.656 nan 8.190 nan 0.000 0.456 544 N N -0.817 117.811 118.700 -0.120 0.000 2.335 544 N HA 0.473 5.213 4.740 0.001 0.000 0.304 544 N C -2.388 173.119 175.510 -0.004 0.000 1.135 544 N CA -1.260 51.751 53.050 -0.065 0.000 0.817 544 N CB 1.134 39.597 38.487 -0.041 0.000 1.294 544 N HN 0.062 nan 8.380 nan 0.000 0.497 545 P HA 0.000 nan 4.420 nan 0.000 0.216 545 P CA 0.000 63.110 63.100 0.017 0.000 0.800 545 P CB 0.000 31.709 31.700 0.015 0.000 0.726