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 2x9x_1_A DATA FIRST_RESID 187 DATA SEQUENCE AKPKIDKDFK GKANPDTPRV DKDTPVNHQV GDVVEYEIVT KIPALANYAT DATA SEQUENCE ANWSDRXTEG LAFNKGTVKV TVDDVALEAG DYALTEVATG FDLKLTDAGL DATA SEQUENCE AKVNDQNAEK TVKITYSATL NDKAIVEVPE SNDVTFNYGN NPDHGNTPKP DATA SEQUENCE NKPNENGDLT LTKTWVDATG APIPAGAEAT FDLVNAQAGK VVQTVTLTTD DATA SEQUENCE KNTVTVNGLD KNTEYKFVER SIKGYSADYQ EITTAGEIAV KNWKDENPKP DATA SEQUENCE LDPTEPKVVT YGKKFVKVND KDNRLAGAEF VIANADNAGQ YLARKADKVS DATA SEQUENCE QEEKQLVVTT KDALDRAVAA YNALTAQXXX XXXKEKVDKA QAAYNAAVIA DATA SEQUENCE ANNAFEWVAD KDNENVVKLV SDAQGRFEIT GLLAGTYYLE ETKQPAGYAL DATA SEQUENCE LTSRQKFEVT ATSYSATGQG IEYTAGSGKD DATKVVN 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 187 A HA 0.000 nan 4.320 nan 0.000 0.244 187 A C 0.000 177.647 177.584 0.105 0.000 1.274 187 A CA 0.000 52.079 52.037 0.070 0.000 0.836 187 A CB 0.000 19.038 19.000 0.063 0.000 0.831 188 K N 2.198 122.654 120.400 0.093 0.000 2.110 188 K HA 0.715 5.036 4.320 0.002 0.000 0.263 188 K C -2.671 173.963 176.600 0.058 0.000 0.975 188 K CA -1.506 54.847 56.287 0.110 0.000 0.895 188 K CB -0.106 32.459 32.500 0.108 0.000 1.060 188 K HN 0.468 nan 8.250 nan 0.000 0.448 189 P HA 0.308 nan 4.420 nan 0.000 0.272 189 P C -0.990 176.288 177.300 -0.038 0.000 1.240 189 P CA -0.296 62.776 63.100 -0.047 0.000 0.791 189 P CB 0.564 32.162 31.700 -0.169 0.000 0.978 190 K N 0.571 120.944 120.400 -0.045 0.000 2.385 190 K HA 0.743 5.064 4.320 0.002 0.000 0.248 190 K C -0.673 175.900 176.600 -0.045 0.000 0.955 190 K CA -0.834 55.438 56.287 -0.025 0.000 0.816 190 K CB 2.385 34.879 32.500 -0.010 0.000 1.250 190 K HN 0.404 nan 8.250 nan 0.000 0.434 191 I N 0.646 121.206 120.570 -0.017 0.000 2.894 191 I HA 0.371 4.543 4.170 0.002 0.000 0.302 191 I C -1.966 174.154 176.117 0.005 0.000 1.188 191 I CA -0.448 60.846 61.300 -0.011 0.000 1.014 191 I CB 2.417 40.425 38.000 0.013 0.000 1.242 191 I HN 0.669 nan 8.210 nan 0.000 0.430 192 D N 4.831 125.234 120.400 0.004 0.000 2.753 192 D HA 0.425 5.067 4.640 0.002 0.000 0.224 192 D C -1.724 174.576 176.300 -0.001 0.000 1.213 192 D CA -0.472 53.528 54.000 -0.000 0.000 0.833 192 D CB 2.201 42.995 40.800 -0.008 0.000 1.607 192 D HN 0.483 nan 8.370 nan 0.000 0.463 193 K N 2.391 122.782 120.400 -0.016 0.000 2.378 193 K HA 0.610 4.931 4.320 0.002 0.000 0.252 193 K C -1.602 174.952 176.600 -0.075 0.000 0.931 193 K CA -0.524 55.745 56.287 -0.029 0.000 0.794 193 K CB 1.633 34.114 32.500 -0.032 0.000 1.181 193 K HN 0.456 nan 8.250 nan 0.000 0.425 194 D N 1.620 121.973 120.400 -0.079 0.000 2.779 194 D HA 0.265 4.906 4.640 0.002 0.000 0.331 194 D C -0.960 175.261 176.300 -0.132 0.000 1.331 194 D CA -0.558 53.333 54.000 -0.183 0.000 0.866 194 D CB 0.713 41.451 40.800 -0.104 0.000 1.409 194 D HN 0.356 nan 8.370 nan 0.000 0.486 195 F N 0.857 120.844 119.950 0.062 0.000 2.545 195 F HA 0.144 4.672 4.527 0.002 0.000 0.348 195 F C 1.270 177.043 175.800 -0.045 0.000 1.163 195 F CA -0.274 57.703 58.000 -0.039 0.000 1.331 195 F CB 0.386 39.355 39.000 -0.052 0.000 1.138 195 F HN 0.015 nan 8.300 nan 0.000 0.602 196 K N 1.817 122.281 120.400 0.106 0.000 2.466 196 K HA 0.245 4.566 4.320 0.002 0.000 0.278 196 K C 0.755 177.379 176.600 0.040 0.000 1.048 196 K CA 1.008 57.313 56.287 0.029 0.000 1.088 196 K CB -0.229 32.261 32.500 -0.016 0.000 0.884 196 K HN 0.777 nan 8.250 nan 0.000 0.478 197 G N 3.921 112.735 108.800 0.023 0.000 2.194 197 G HA2 -0.275 3.687 3.960 0.002 0.000 0.236 197 G HA3 -0.275 3.687 3.960 0.002 0.000 0.236 197 G C 0.642 175.560 174.900 0.030 0.000 0.987 197 G CA 0.464 45.576 45.100 0.020 0.000 0.635 197 G HN 0.626 nan 8.290 nan 0.000 0.520 198 K N 0.184 120.612 120.400 0.048 0.000 2.367 198 K HA 0.586 4.907 4.320 0.002 0.000 0.195 198 K C 1.342 177.955 176.600 0.021 0.000 1.060 198 K CA 0.464 56.780 56.287 0.049 0.000 1.022 198 K CB 0.906 33.463 32.500 0.095 0.000 0.894 198 K HN 0.572 nan 8.250 nan 0.000 0.540 199 A N 2.543 125.368 122.820 0.008 0.000 2.477 199 A HA 0.140 4.461 4.320 0.002 0.000 0.246 199 A C -0.114 177.466 177.584 -0.006 0.000 1.078 199 A CA 0.204 52.237 52.037 -0.007 0.000 0.770 199 A CB 0.047 19.038 19.000 -0.014 0.000 1.011 199 A HN 0.245 nan 8.150 nan 0.000 0.494 200 N N 2.680 121.376 118.700 -0.007 0.000 2.699 200 N HA 0.282 5.023 4.740 0.002 0.000 0.271 200 N C -2.751 172.755 175.510 -0.005 0.000 1.216 200 N CA -1.374 51.673 53.050 -0.005 0.000 0.844 200 N CB 1.814 40.301 38.487 -0.000 0.000 1.462 200 N HN 0.092 nan 8.380 nan 0.000 0.555 201 P HA 0.011 nan 4.420 nan 0.000 0.221 201 P C 0.508 177.806 177.300 -0.002 0.000 1.150 201 P CA 0.921 64.017 63.100 -0.007 0.000 0.800 201 P CB 0.589 32.281 31.700 -0.014 0.000 0.787 202 D N -1.078 119.321 120.400 -0.002 0.000 2.162 202 D HA -0.012 4.629 4.640 0.002 0.000 0.203 202 D C 0.299 176.601 176.300 0.003 0.000 0.967 202 D CA 1.375 55.376 54.000 0.001 0.000 0.840 202 D CB -0.217 40.583 40.800 0.000 0.000 0.972 202 D HN 0.146 nan 8.370 nan 0.000 0.482 203 T N 2.121 116.677 114.554 0.003 0.000 3.296 203 T HA 0.291 4.642 4.350 0.002 0.000 0.333 203 T C -2.688 172.015 174.700 0.005 0.000 1.280 203 T CA -1.209 60.894 62.100 0.005 0.000 1.558 203 T CB 2.024 70.895 68.868 0.005 0.000 0.929 203 T HN -0.158 nan 8.240 nan 0.000 0.596 204 P HA 0.156 nan 4.420 nan 0.000 0.267 204 P C 0.338 177.642 177.300 0.006 0.000 1.200 204 P CA -0.559 62.543 63.100 0.003 0.000 0.772 204 P CB 0.625 32.325 31.700 0.001 0.000 0.855 205 R N 2.029 122.534 120.500 0.007 0.000 2.638 205 R HA -0.012 4.330 4.340 0.002 0.000 0.268 205 R C 1.205 177.515 176.300 0.016 0.000 1.006 205 R CA 0.080 56.189 56.100 0.016 0.000 1.088 205 R CB 0.229 30.542 30.300 0.022 0.000 0.950 205 R HN 0.378 nan 8.270 nan 0.000 0.419 206 V N -0.064 119.863 119.914 0.020 0.000 2.591 206 V HA -0.033 4.088 4.120 0.002 0.000 0.249 206 V C 0.801 176.910 176.094 0.024 0.000 1.053 206 V CA 1.455 63.766 62.300 0.020 0.000 1.068 206 V CB -0.320 31.515 31.823 0.019 0.000 0.689 206 V HN 0.921 nan 8.190 nan 0.000 0.462 207 D N -1.002 119.418 120.400 0.032 0.000 2.587 207 D HA 0.099 4.740 4.640 0.002 0.000 0.233 207 D C 1.411 177.740 176.300 0.047 0.000 1.213 207 D CA -0.253 53.771 54.000 0.040 0.000 0.827 207 D CB 0.125 40.953 40.800 0.047 0.000 1.006 207 D HN 0.272 nan 8.370 nan 0.000 0.490 208 K N 0.446 120.865 120.400 0.032 0.000 2.103 208 K HA -0.170 4.152 4.320 0.002 0.000 0.207 208 K C 1.764 178.384 176.600 0.033 0.000 1.048 208 K CA 1.716 58.016 56.287 0.022 0.000 0.930 208 K CB -0.504 31.992 32.500 -0.007 0.000 0.716 208 K HN 0.559 nan 8.250 nan 0.000 0.444 209 D N 0.916 121.335 120.400 0.032 0.000 2.264 209 D HA -0.068 4.573 4.640 0.002 0.000 0.208 209 D C 0.806 177.138 176.300 0.054 0.000 0.966 209 D CA 0.824 54.844 54.000 0.034 0.000 0.864 209 D CB -0.323 40.493 40.800 0.026 0.000 0.933 209 D HN 0.141 nan 8.370 nan 0.000 0.499 210 T N 2.590 117.184 114.554 0.066 0.000 2.752 210 T HA 0.430 4.781 4.350 0.002 0.000 0.295 210 T C -2.396 172.375 174.700 0.118 0.000 0.923 210 T CA -0.976 61.174 62.100 0.083 0.000 1.112 210 T CB 1.432 70.347 68.868 0.077 0.000 0.884 210 T HN 0.157 nan 8.240 nan 0.000 0.525 211 P HA 0.166 nan 4.420 nan 0.000 0.268 211 P C -0.634 176.764 177.300 0.164 0.000 1.205 211 P CA -0.380 62.813 63.100 0.155 0.000 0.771 211 P CB 0.450 32.231 31.700 0.135 0.000 0.858 212 V N 3.443 123.479 119.914 0.203 0.000 2.432 212 V HA 0.168 4.289 4.120 0.002 0.000 0.275 212 V C 0.672 176.798 176.094 0.054 0.000 1.043 212 V CA -0.582 61.788 62.300 0.116 0.000 0.925 212 V CB 0.870 32.746 31.823 0.089 0.000 0.985 212 V HN 0.529 nan 8.190 nan 0.000 0.466 213 N N 4.556 123.196 118.700 -0.101 0.000 2.468 213 N HA 0.093 4.834 4.740 0.002 0.000 0.265 213 N C -0.437 174.870 175.510 -0.338 0.000 1.199 213 N CA 0.498 53.372 53.050 -0.293 0.000 0.928 213 N CB 0.128 38.407 38.487 -0.347 0.000 1.059 213 N HN 0.743 nan 8.380 nan 0.000 0.467 214 H N 0.641 119.563 119.070 -0.247 0.000 2.894 214 H HA 0.264 4.821 4.556 0.002 0.000 0.368 214 H C -0.538 174.710 175.328 -0.132 0.000 1.181 214 H CA -0.758 55.190 56.048 -0.167 0.000 1.146 214 H CB 1.775 31.447 29.762 -0.150 0.000 1.839 214 H HN 0.625 nan 8.280 nan 0.000 0.557 215 Q N 0.437 120.277 119.800 0.066 0.000 2.215 215 Q HA 0.446 4.787 4.340 0.002 0.000 0.256 215 Q C -0.337 175.692 176.000 0.048 0.000 0.972 215 Q CA -0.870 54.981 55.803 0.080 0.000 0.889 215 Q CB 2.112 30.940 28.738 0.151 0.000 1.281 215 Q HN 0.289 nan 8.270 nan 0.000 0.456 216 V N 2.103 122.028 119.914 0.018 0.000 2.720 216 V HA 0.248 4.369 4.120 0.002 0.000 0.307 216 V C 1.142 177.149 176.094 -0.146 0.000 1.071 216 V CA 2.344 64.588 62.300 -0.093 0.000 1.199 216 V CB -0.080 31.638 31.823 -0.174 0.000 0.900 216 V HN 1.154 nan 8.190 nan 0.000 0.494 217 G N 4.297 113.023 108.800 -0.123 0.000 2.213 217 G HA2 -0.196 3.766 3.960 0.002 0.000 0.236 217 G HA3 -0.196 3.766 3.960 0.002 0.000 0.236 217 G C -0.025 174.836 174.900 -0.065 0.000 0.991 217 G CA 0.148 45.179 45.100 -0.115 0.000 0.629 217 G HN 0.798 nan 8.290 nan 0.000 0.517 218 D N 0.605 120.984 120.400 -0.035 0.000 2.455 218 D HA 0.386 5.027 4.640 0.002 0.000 0.241 218 D C 0.654 176.920 176.300 -0.056 0.000 1.138 218 D CA 0.230 54.225 54.000 -0.008 0.000 0.877 218 D CB 1.549 42.402 40.800 0.088 0.000 1.187 218 D HN 0.175 nan 8.370 nan 0.000 0.451 219 V N 3.574 123.456 119.914 -0.054 0.000 2.368 219 V HA 0.115 4.236 4.120 0.002 0.000 0.266 219 V C 0.286 176.305 176.094 -0.126 0.000 1.045 219 V CA -0.659 61.595 62.300 -0.076 0.000 0.899 219 V CB 1.349 33.137 31.823 -0.058 0.000 1.006 219 V HN 0.216 nan 8.190 nan 0.000 0.470 220 V N 5.372 125.169 119.914 -0.196 0.000 2.385 220 V HA 0.273 4.394 4.120 0.002 0.000 0.269 220 V C 0.442 176.304 176.094 -0.386 0.000 1.043 220 V CA -0.491 61.595 62.300 -0.358 0.000 0.906 220 V CB 1.022 32.550 31.823 -0.491 0.000 0.995 220 V HN 0.827 nan 8.190 nan 0.000 0.467 221 E N 3.890 123.898 120.200 -0.320 0.000 2.200 221 E HA 0.414 4.765 4.350 0.002 0.000 0.283 221 E C -1.382 175.024 176.600 -0.324 0.000 1.015 221 E CA -0.266 55.984 56.400 -0.251 0.000 0.819 221 E CB 1.329 30.953 29.700 -0.126 0.000 1.081 221 E HN 0.628 nan 8.360 nan 0.000 0.397 222 Y N 1.185 121.351 120.300 -0.224 0.000 2.528 222 Y HA 0.264 4.816 4.550 0.002 0.000 0.335 222 Y C 0.318 175.978 175.900 -0.399 0.000 1.093 222 Y CA -0.820 57.075 58.100 -0.342 0.000 1.134 222 Y CB 1.726 39.813 38.460 -0.622 0.000 1.253 222 Y HN 0.451 nan 8.280 nan 0.000 0.478 223 E N 1.463 121.627 120.200 -0.061 0.000 2.308 223 E HA 0.598 4.949 4.350 0.002 0.000 0.275 223 E C -1.922 174.669 176.600 -0.014 0.000 0.890 223 E CA -0.758 55.604 56.400 -0.063 0.000 0.754 223 E CB 2.056 31.732 29.700 -0.041 0.000 1.207 223 E HN 0.554 nan 8.360 nan 0.000 0.426 224 I N 2.593 123.170 120.570 0.013 0.000 2.362 224 I HA 0.348 4.519 4.170 0.002 0.000 0.289 224 I C -0.823 175.256 176.117 -0.063 0.000 0.994 224 I CA -1.259 60.046 61.300 0.008 0.000 1.158 224 I CB 1.829 39.857 38.000 0.046 0.000 1.315 224 I HN 0.367 nan 8.210 nan 0.000 0.451 225 V N 5.020 124.909 119.914 -0.041 0.000 2.448 225 V HA 0.476 4.597 4.120 0.002 0.000 0.295 225 V C -0.113 175.955 176.094 -0.044 0.000 1.025 225 V CA -0.340 61.925 62.300 -0.058 0.000 0.859 225 V CB 1.851 33.650 31.823 -0.041 0.000 0.988 225 V HN 0.746 nan 8.190 nan 0.000 0.431 226 T N 5.013 119.533 114.554 -0.058 0.000 2.841 226 T HA 0.436 4.787 4.350 0.002 0.000 0.285 226 T C -0.506 174.155 174.700 -0.064 0.000 0.991 226 T CA -0.862 61.195 62.100 -0.072 0.000 0.966 226 T CB 1.360 70.181 68.868 -0.078 0.000 0.962 226 T HN 0.397 nan 8.240 nan 0.000 0.438 227 K N 3.422 123.783 120.400 -0.064 0.000 2.248 227 K HA 0.486 4.808 4.320 0.002 0.000 0.281 227 K C -0.445 176.136 176.600 -0.032 0.000 1.054 227 K CA -0.361 55.904 56.287 -0.037 0.000 0.903 227 K CB 1.570 34.055 32.500 -0.025 0.000 1.077 227 K HN 0.590 nan 8.250 nan 0.000 0.474 228 I N 5.798 126.364 120.570 -0.006 0.000 2.378 228 I HA 0.213 4.384 4.170 0.002 0.000 0.291 228 I C -1.957 174.152 176.117 -0.013 0.000 0.992 228 I CA -2.438 58.873 61.300 0.018 0.000 1.154 228 I CB 1.985 40.016 38.000 0.051 0.000 1.315 228 I HN 0.250 nan 8.210 nan 0.000 0.448 229 P HA 0.051 nan 4.420 nan 0.000 0.269 229 P C -0.388 176.881 177.300 -0.051 0.000 1.215 229 P CA -0.272 62.818 63.100 -0.016 0.000 0.780 229 P CB 0.674 32.383 31.700 0.014 0.000 0.898 230 A N 1.604 124.404 122.820 -0.033 0.000 2.466 230 A HA 0.395 4.716 4.320 0.002 0.000 0.238 230 A C 1.467 179.021 177.584 -0.051 0.000 1.074 230 A CA 0.602 52.616 52.037 -0.039 0.000 0.774 230 A CB -1.205 17.782 19.000 -0.021 0.000 1.015 230 A HN 1.147 nan 8.150 nan 0.000 0.498 231 L N -1.059 120.130 121.223 -0.057 0.000 4.089 231 L HA 0.141 4.482 4.340 0.002 0.000 0.408 231 L C 0.964 177.781 176.870 -0.089 0.000 1.184 231 L CA 1.495 56.303 54.840 -0.054 0.000 0.947 231 L CB -2.761 39.282 42.059 -0.027 0.000 2.066 231 L HN 2.541 nan 8.230 nan 0.000 0.851 232 A N -0.416 122.300 122.820 -0.173 0.000 2.386 232 A HA 0.676 4.998 4.320 0.002 0.000 0.248 232 A C 0.915 178.344 177.584 -0.259 0.000 1.082 232 A CA 0.516 52.349 52.037 -0.339 0.000 0.789 232 A CB 0.294 18.847 19.000 -0.746 0.000 1.025 232 A HN 1.839 nan 8.150 nan 0.000 0.490 233 N N 0.127 118.710 118.700 -0.195 0.000 2.646 233 N HA 0.212 4.953 4.740 0.002 0.000 0.303 233 N C -1.702 173.877 175.510 0.115 0.000 1.921 233 N CA -0.288 52.740 53.050 -0.036 0.000 0.872 233 N CB -0.110 38.385 38.487 0.013 0.000 1.327 233 N HN 0.454 nan 8.380 nan 0.000 0.492 234 Y N 0.288 120.620 120.300 0.052 0.000 2.411 234 Y HA 0.324 4.875 4.550 0.002 0.000 0.333 234 Y C 1.554 177.460 175.900 0.011 0.000 1.186 234 Y CA -0.789 57.339 58.100 0.046 0.000 1.381 234 Y CB 0.616 39.126 38.460 0.084 0.000 1.273 234 Y HN 0.286 nan 8.280 nan 0.000 0.546 235 A N 1.747 124.650 122.820 0.138 0.000 2.095 235 A HA 0.183 4.505 4.320 0.002 0.000 0.212 235 A C 0.556 178.137 177.584 -0.006 0.000 1.162 235 A CA 0.717 52.777 52.037 0.039 0.000 0.753 235 A CB 0.017 19.009 19.000 -0.014 0.000 0.840 235 A HN 0.652 nan 8.150 nan 0.000 0.468 236 T N -0.272 114.261 114.554 -0.036 0.000 2.952 236 T HA 0.621 4.972 4.350 0.002 0.000 0.305 236 T C -1.057 173.558 174.700 -0.141 0.000 1.064 236 T CA 0.242 62.269 62.100 -0.121 0.000 1.008 236 T CB 1.726 70.439 68.868 -0.258 0.000 1.078 236 T HN 0.638 nan 8.240 nan 0.000 0.459 237 A N 3.514 126.265 122.820 -0.115 0.000 2.651 237 A HA 0.715 5.036 4.320 0.002 0.000 0.290 237 A C -0.941 176.474 177.584 -0.280 0.000 1.185 237 A CA -0.800 51.102 52.037 -0.225 0.000 0.746 237 A CB 0.379 19.472 19.000 0.155 0.000 1.213 237 A HN 0.596 nan 8.150 nan 0.000 0.429 238 N N 1.544 119.929 118.700 -0.525 0.000 2.314 238 N HA 0.523 5.264 4.740 0.002 0.000 0.294 238 N C -1.197 174.177 175.510 -0.226 0.000 1.029 238 N CA -0.204 52.712 53.050 -0.223 0.000 0.845 238 N CB 1.366 39.741 38.487 -0.187 0.000 1.321 238 N HN 0.714 nan 8.380 nan 0.000 0.481 239 W N 0.885 122.285 121.300 0.167 0.000 2.573 239 W HA 0.478 5.138 4.660 0.001 0.000 0.326 239 W C -0.077 176.397 176.519 -0.074 0.000 1.049 239 W CA -0.736 56.687 57.345 0.130 0.000 1.220 239 W CB 1.747 31.309 29.460 0.171 0.000 1.373 239 W HN 0.448 nan 8.180 nan 0.000 0.507 240 S N 1.206 116.908 115.700 0.003 0.000 2.541 240 S HA 0.463 4.935 4.470 0.002 0.000 0.280 240 S C -1.512 172.839 174.600 -0.415 0.000 1.112 240 S CA -0.753 57.280 58.200 -0.277 0.000 0.925 240 S CB 2.980 66.081 63.200 -0.165 0.000 1.067 240 S HN 0.351 nan 8.310 nan 0.000 0.479 241 D N 0.322 120.270 120.400 -0.754 0.000 2.780 241 D HA 0.599 5.240 4.640 0.002 0.000 0.242 241 D C -0.630 175.374 176.300 -0.494 0.000 1.135 241 D CA -0.410 53.219 54.000 -0.619 0.000 0.859 241 D CB 1.451 41.773 40.800 -0.796 0.000 1.530 241 D HN 0.453 nan 8.370 nan 0.000 0.493 245 E N 0.655 120.853 120.200 -0.003 0.000 2.268 245 E HA 0.039 4.390 4.350 0.002 0.000 0.195 245 E C 1.794 178.401 176.600 0.013 0.000 0.995 245 E CA 1.116 57.521 56.400 0.009 0.000 0.836 245 E CB -0.737 28.965 29.700 0.003 0.000 0.763 245 E HN 0.843 nan 8.360 nan 0.000 0.491 246 G N 1.031 109.834 108.800 0.006 0.000 2.744 246 G HA2 0.053 4.014 3.960 0.002 0.000 0.211 246 G HA3 0.053 4.014 3.960 0.002 0.000 0.211 246 G C 0.477 175.388 174.900 0.018 0.000 1.143 246 G CA -0.099 45.003 45.100 0.003 0.000 0.788 246 G HN 0.118 nan 8.290 nan 0.000 0.534 247 L N 1.339 122.590 121.223 0.047 0.000 2.294 247 L HA 0.585 4.926 4.340 0.002 0.000 0.283 247 L C 0.025 176.962 176.870 0.112 0.000 1.015 247 L CA -0.858 54.034 54.840 0.087 0.000 0.831 247 L CB 2.046 44.187 42.059 0.137 0.000 1.217 247 L HN 0.005 nan 8.230 nan 0.000 0.420 248 A N 4.148 127.028 122.820 0.100 0.000 2.316 248 A HA 0.309 4.631 4.320 0.002 0.000 0.311 248 A C -0.453 177.235 177.584 0.174 0.000 1.339 248 A CA -0.429 51.676 52.037 0.114 0.000 0.960 248 A CB -0.116 18.915 19.000 0.052 0.000 1.152 248 A HN 0.541 nan 8.150 nan 0.000 0.547 249 F N 3.625 123.636 119.950 0.102 0.000 2.612 249 F HA 0.005 4.533 4.527 0.002 0.000 0.389 249 F C 0.069 175.934 175.800 0.109 0.000 1.055 249 F CA 0.037 58.123 58.000 0.144 0.000 1.232 249 F CB 0.397 39.484 39.000 0.145 0.000 1.044 249 F HN 0.550 nan 8.300 nan 0.000 0.560 250 N N 7.254 125.595 118.700 -0.599 0.000 2.482 250 N HA 0.085 4.826 4.740 0.002 0.000 0.242 250 N C -0.418 174.524 175.510 -0.946 0.000 1.100 250 N CA -0.217 52.497 53.050 -0.560 0.000 0.946 250 N CB 0.489 38.815 38.487 -0.268 0.000 1.227 250 N HN 0.547 nan 8.380 nan 0.000 0.508 251 K N 0.158 120.154 120.400 -0.672 0.000 2.485 251 K HA 0.134 4.456 4.320 0.002 0.000 0.277 251 K C 1.098 177.551 176.600 -0.246 0.000 0.990 251 K CA 0.527 56.568 56.287 -0.411 0.000 0.994 251 K CB 0.428 32.874 32.500 -0.090 0.000 0.906 251 K HN 0.727 nan 8.250 nan 0.000 0.488 252 G N 1.240 109.956 108.800 -0.140 0.000 2.175 252 G HA2 -0.303 3.659 3.960 0.002 0.000 0.244 252 G HA3 -0.303 3.659 3.960 0.002 0.000 0.244 252 G C 0.763 175.618 174.900 -0.074 0.000 0.982 252 G CA 0.587 45.643 45.100 -0.073 0.000 0.641 252 G HN 0.688 nan 8.290 nan 0.000 0.527 253 T N -1.452 113.030 114.554 -0.120 0.000 3.107 253 T HA 0.502 4.853 4.350 0.002 0.000 0.249 253 T C 0.912 175.617 174.700 0.009 0.000 1.096 253 T CA 0.521 62.588 62.100 -0.055 0.000 1.012 253 T CB 0.650 69.483 68.868 -0.060 0.000 0.977 253 T HN 0.646 nan 8.240 nan 0.000 0.527 254 V N 2.310 122.213 119.914 -0.020 0.000 2.508 254 V HA 0.325 4.446 4.120 0.002 0.000 0.281 254 V C 0.068 176.124 176.094 -0.063 0.000 1.041 254 V CA -0.201 62.051 62.300 -0.080 0.000 1.016 254 V CB 0.335 31.975 31.823 -0.305 0.000 0.984 254 V HN 0.409 nan 8.190 nan 0.000 0.478 255 K N 3.879 124.241 120.400 -0.063 0.000 2.378 255 K HA 0.774 5.095 4.320 0.002 0.000 0.252 255 K C -1.516 174.993 176.600 -0.152 0.000 0.931 255 K CA -0.701 55.541 56.287 -0.075 0.000 0.794 255 K CB 2.606 35.084 32.500 -0.036 0.000 1.181 255 K HN 0.419 nan 8.250 nan 0.000 0.425 256 V N 1.757 121.547 119.914 -0.207 0.000 2.588 256 V HA 0.489 4.610 4.120 0.002 0.000 0.304 256 V C -0.312 175.676 176.094 -0.177 0.000 1.042 256 V CA -0.783 61.345 62.300 -0.287 0.000 0.877 256 V CB 1.740 33.241 31.823 -0.537 0.000 0.996 256 V HN 0.998 nan 8.190 nan 0.000 0.425 257 T N 1.074 115.535 114.554 -0.156 0.000 2.907 257 T HA 0.830 5.181 4.350 0.002 0.000 0.292 257 T C -0.990 173.656 174.700 -0.090 0.000 1.043 257 T CA -0.821 61.224 62.100 -0.092 0.000 1.003 257 T CB 2.011 70.840 68.868 -0.066 0.000 1.084 257 T HN 0.328 nan 8.240 nan 0.000 0.483 258 V N 2.284 122.170 119.914 -0.047 0.000 2.444 258 V HA 0.396 4.517 4.120 0.002 0.000 0.294 258 V C -0.510 175.572 176.094 -0.019 0.000 1.022 258 V CA -0.603 61.679 62.300 -0.029 0.000 0.850 258 V CB 1.047 32.870 31.823 0.000 0.000 0.992 258 V HN 1.119 nan 8.190 nan 0.000 0.426 259 D N 3.502 123.889 120.400 -0.022 0.000 2.751 259 D HA -0.184 4.458 4.640 0.002 0.000 0.233 259 D C 0.563 176.852 176.300 -0.018 0.000 1.149 259 D CA 1.487 55.476 54.000 -0.017 0.000 0.682 259 D CB -0.763 40.032 40.800 -0.009 0.000 1.068 259 D HN 0.911 nan 8.370 nan 0.000 0.429 260 D N -2.918 117.466 120.400 -0.026 0.000 3.077 260 D HA -0.179 4.462 4.640 0.002 0.000 0.212 260 D C -0.185 176.103 176.300 -0.019 0.000 1.125 260 D CA 1.016 55.002 54.000 -0.024 0.000 0.970 260 D CB -1.021 39.768 40.800 -0.019 0.000 1.110 260 D HN 0.357 nan 8.370 nan 0.000 0.419 261 V N 0.489 120.393 119.914 -0.016 0.000 2.459 261 V HA 0.695 4.816 4.120 0.002 0.000 0.295 261 V C 0.766 176.856 176.094 -0.007 0.000 1.029 261 V CA -0.622 61.674 62.300 -0.007 0.000 0.874 261 V CB 1.820 33.643 31.823 -0.000 0.000 0.985 261 V HN 0.281 nan 8.190 nan 0.000 0.438 262 A N 5.838 128.659 122.820 0.000 0.000 2.511 262 A HA 0.485 4.806 4.320 0.002 0.000 0.242 262 A C -0.005 177.600 177.584 0.034 0.000 1.069 262 A CA -0.075 51.968 52.037 0.009 0.000 0.763 262 A CB -0.029 18.981 19.000 0.016 0.000 1.001 262 A HN 0.816 nan 8.150 nan 0.000 0.498 263 L N 1.820 123.076 121.223 0.054 0.000 2.453 263 L HA 0.230 4.571 4.340 0.002 0.000 0.261 263 L C 0.891 177.858 176.870 0.161 0.000 1.179 263 L CA -0.182 54.730 54.840 0.120 0.000 0.813 263 L CB 0.479 42.640 42.059 0.169 0.000 1.110 263 L HN 0.763 nan 8.230 nan 0.000 0.466 264 E N 0.129 120.410 120.200 0.135 0.000 2.280 264 E HA 0.223 4.574 4.350 0.002 0.000 0.264 264 E C 0.587 177.198 176.600 0.018 0.000 1.064 264 E CA -0.229 56.217 56.400 0.075 0.000 0.900 264 E CB 1.437 31.158 29.700 0.036 0.000 1.123 264 E HN 0.709 nan 8.360 nan 0.000 0.418 265 A N 1.867 124.640 122.820 -0.078 0.000 1.948 265 A HA -0.168 4.153 4.320 0.002 0.000 0.220 265 A C 1.946 179.348 177.584 -0.303 0.000 1.177 265 A CA 2.045 53.925 52.037 -0.262 0.000 0.636 265 A CB -0.923 17.981 19.000 -0.160 0.000 0.815 265 A HN 0.730 nan 8.150 nan 0.000 0.449 266 G N -1.225 107.495 108.800 -0.133 0.000 2.848 266 G HA2 0.000 3.962 3.960 0.002 0.000 0.208 266 G HA3 0.000 3.962 3.960 0.002 0.000 0.208 266 G C 0.729 175.607 174.900 -0.037 0.000 1.152 266 G CA 0.841 45.890 45.100 -0.085 0.000 0.789 266 G HN 0.461 nan 8.290 nan 0.000 0.531 267 D N -0.916 119.485 120.400 0.002 0.000 2.333 267 D HA 0.130 4.771 4.640 0.002 0.000 0.208 267 D C 0.239 176.692 176.300 0.255 0.000 0.984 267 D CA 0.447 54.533 54.000 0.144 0.000 0.873 267 D CB 0.225 41.160 40.800 0.224 0.000 0.935 267 D HN 0.579 nan 8.370 nan 0.000 0.521 268 Y N -1.831 118.506 120.300 0.062 0.000 2.609 268 Y HA 0.675 5.227 4.550 0.003 0.000 0.336 268 Y C -1.499 174.441 175.900 0.066 0.000 1.129 268 Y CA -2.091 56.059 58.100 0.083 0.000 1.040 268 Y CB 0.987 39.507 38.460 0.100 0.000 1.310 268 Y HN -0.193 nan 8.280 nan 0.000 0.460 269 A N 2.748 125.684 122.820 0.194 0.000 2.258 269 A HA 0.671 4.992 4.320 0.002 0.000 0.316 269 A C -1.815 175.902 177.584 0.221 0.000 1.279 269 A CA -0.608 51.494 52.037 0.107 0.000 0.876 269 A CB 0.718 19.766 19.000 0.080 0.000 1.170 269 A HN 0.825 nan 8.150 nan 0.000 0.520 270 L N 2.928 124.265 121.223 0.190 0.000 2.305 270 L HA 0.666 5.007 4.340 0.002 0.000 0.284 270 L C -0.319 176.644 176.870 0.155 0.000 1.013 270 L CA 0.411 55.392 54.840 0.236 0.000 0.819 270 L CB 1.809 44.038 42.059 0.283 0.000 1.227 270 L HN 0.552 nan 8.230 nan 0.000 0.417 271 T N 4.422 119.074 114.554 0.164 0.000 2.770 271 T HA 0.474 4.825 4.350 0.002 0.000 0.283 271 T C -0.676 174.115 174.700 0.152 0.000 0.988 271 T CA -0.468 61.709 62.100 0.127 0.000 0.957 271 T CB 0.887 69.811 68.868 0.093 0.000 0.930 271 T HN 0.582 nan 8.240 nan 0.000 0.443 272 E N 1.952 122.246 120.200 0.157 0.000 2.171 272 E HA 0.620 4.971 4.350 0.002 0.000 0.271 272 E C -0.274 176.425 176.600 0.165 0.000 0.916 272 E CA -0.908 55.621 56.400 0.214 0.000 0.774 272 E CB 1.910 31.804 29.700 0.323 0.000 1.128 272 E HN 0.483 nan 8.360 nan 0.000 0.403 273 V N -1.113 118.887 119.914 0.143 0.000 3.155 273 V HA 0.670 4.791 4.120 0.002 0.000 0.313 273 V C 0.915 177.111 176.094 0.169 0.000 1.162 273 V CA -0.352 62.017 62.300 0.116 0.000 1.048 273 V CB 1.256 33.111 31.823 0.052 0.000 1.092 273 V HN 0.745 nan 8.190 nan 0.000 0.447 274 A N 0.543 123.439 122.820 0.128 0.000 1.978 274 A HA -0.080 4.241 4.320 0.002 0.000 0.220 274 A C 1.854 179.532 177.584 0.156 0.000 1.170 274 A CA 2.681 54.802 52.037 0.141 0.000 0.636 274 A CB -1.075 17.977 19.000 0.087 0.000 0.810 274 A HN 1.653 nan 8.150 nan 0.000 0.448 275 T N -4.672 109.934 114.554 0.086 0.000 3.105 275 T HA 0.523 4.874 4.350 0.002 0.000 0.253 275 T C 0.711 175.382 174.700 -0.047 0.000 1.047 275 T CA 0.831 62.957 62.100 0.043 0.000 0.944 275 T CB 0.292 69.162 68.868 0.004 0.000 1.016 275 T HN 1.496 nan 8.240 nan 0.000 0.544 276 G N 1.350 110.069 108.800 -0.136 0.000 2.403 276 G HA2 0.396 4.358 3.960 0.002 0.000 0.223 276 G HA3 0.396 4.358 3.960 0.002 0.000 0.223 276 G C -1.677 172.869 174.900 -0.591 0.000 1.287 276 G CA -0.435 44.347 45.100 -0.530 0.000 0.982 276 G HN 0.805 nan 8.290 nan 0.000 0.471 277 F N -0.786 118.777 119.950 -0.645 0.000 2.713 277 F HA 0.807 5.335 4.527 0.002 0.000 0.311 277 F C -2.000 173.662 175.800 -0.230 0.000 1.141 277 F CA -1.260 56.483 58.000 -0.429 0.000 0.939 277 F CB 1.469 40.146 39.000 -0.538 0.000 1.325 277 F HN 0.463 nan 8.300 nan 0.000 0.453 278 D N 1.881 122.329 120.400 0.080 0.000 2.649 278 D HA 0.595 5.236 4.640 0.002 0.000 0.249 278 D C -1.552 174.933 176.300 0.309 0.000 1.112 278 D CA -0.261 53.788 54.000 0.082 0.000 0.850 278 D CB 2.666 43.484 40.800 0.031 0.000 1.399 278 D HN 0.840 nan 8.370 nan 0.000 0.503 279 L N 2.143 123.589 121.223 0.370 0.000 2.372 279 L HA 0.499 4.840 4.340 0.002 0.000 0.274 279 L C -1.348 175.768 176.870 0.410 0.000 0.988 279 L CA -0.560 54.521 54.840 0.401 0.000 0.833 279 L CB 0.683 42.971 42.059 0.382 0.000 1.236 279 L HN 0.250 nan 8.230 nan 0.000 0.410 280 K N 6.366 126.963 120.400 0.328 0.000 2.413 280 K HA 0.482 4.804 4.320 0.002 0.000 0.257 280 K C -1.042 175.730 176.600 0.287 0.000 0.946 280 K CA -0.711 55.726 56.287 0.251 0.000 0.823 280 K CB 2.351 34.923 32.500 0.120 0.000 1.109 280 K HN 0.536 nan 8.250 nan 0.000 0.427 281 L N 3.101 124.505 121.223 0.302 0.000 2.453 281 L HA 0.075 4.417 4.340 0.002 0.000 0.272 281 L C 1.225 178.200 176.870 0.175 0.000 1.182 281 L CA 0.003 55.013 54.840 0.283 0.000 0.858 281 L CB 0.278 42.517 42.059 0.301 0.000 1.120 281 L HN 0.803 nan 8.230 nan 0.000 0.474 282 T N -2.012 112.636 114.554 0.158 0.000 2.770 282 T HA 0.086 4.437 4.350 0.002 0.000 0.281 282 T C 0.808 175.558 174.700 0.085 0.000 0.981 282 T CA -0.749 61.407 62.100 0.093 0.000 0.955 282 T CB 0.960 69.869 68.868 0.068 0.000 1.060 282 T HN 0.494 nan 8.240 nan 0.000 0.531 283 D N 0.487 120.921 120.400 0.057 0.000 2.149 283 D HA -0.051 4.590 4.640 0.002 0.000 0.198 283 D C 2.316 178.650 176.300 0.057 0.000 0.990 283 D CA 1.681 55.712 54.000 0.051 0.000 0.839 283 D CB -0.807 40.013 40.800 0.034 0.000 0.948 283 D HN 0.712 nan 8.370 nan 0.000 0.460 284 A N 0.507 123.361 122.820 0.056 0.000 1.902 284 A HA -0.010 4.311 4.320 0.002 0.000 0.217 284 A C 2.374 180.005 177.584 0.078 0.000 1.181 284 A CA 2.033 54.104 52.037 0.056 0.000 0.623 284 A CB -0.992 18.035 19.000 0.045 0.000 0.818 284 A HN 0.311 nan 8.150 nan 0.000 0.443 285 G N -0.324 108.542 108.800 0.109 0.000 2.402 285 G HA2 -0.097 3.864 3.960 0.002 0.000 0.216 285 G HA3 -0.097 3.864 3.960 0.002 0.000 0.216 285 G C 1.538 176.520 174.900 0.136 0.000 1.162 285 G CA 0.893 46.080 45.100 0.144 0.000 0.777 285 G HN 0.416 nan 8.290 nan 0.000 0.539 286 L N 0.825 122.125 121.223 0.128 0.000 2.079 286 L HA -0.103 4.239 4.340 0.002 0.000 0.210 286 L C 3.341 180.257 176.870 0.077 0.000 1.081 286 L CA 0.999 55.910 54.840 0.118 0.000 0.752 286 L CB -0.315 41.807 42.059 0.106 0.000 0.896 286 L HN 0.301 nan 8.230 nan 0.000 0.433 287 A N -0.171 122.686 122.820 0.061 0.000 2.070 287 A HA -0.193 4.128 4.320 0.002 0.000 0.220 287 A C 2.225 179.830 177.584 0.035 0.000 1.159 287 A CA 1.474 53.534 52.037 0.039 0.000 0.656 287 A CB -0.286 18.735 19.000 0.035 0.000 0.800 287 A HN 0.382 nan 8.150 nan 0.000 0.453 288 K N -0.550 119.881 120.400 0.051 0.000 2.361 288 K HA 0.049 4.370 4.320 0.002 0.000 0.196 288 K C 1.445 178.068 176.600 0.038 0.000 1.039 288 K CA 1.093 57.407 56.287 0.044 0.000 1.001 288 K CB 0.203 32.736 32.500 0.055 0.000 0.795 288 K HN 0.516 nan 8.250 nan 0.000 0.495 289 V N -2.344 117.598 119.914 0.047 0.000 3.621 289 V HA 0.180 4.301 4.120 0.002 0.000 0.263 289 V C 0.219 176.290 176.094 -0.039 0.000 1.272 289 V CA -0.376 61.941 62.300 0.028 0.000 1.080 289 V CB -0.130 31.748 31.823 0.091 0.000 0.816 289 V HN 0.027 nan 8.190 nan 0.000 0.451 290 N N 1.482 120.160 118.700 -0.038 0.000 2.515 290 N HA 0.279 5.020 4.740 0.002 0.000 0.279 290 N C -0.037 175.440 175.510 -0.056 0.000 1.164 290 N CA 0.356 53.356 53.050 -0.084 0.000 0.982 290 N CB 0.603 39.059 38.487 -0.050 0.000 1.170 290 N HN 0.313 nan 8.380 nan 0.000 0.474 291 D N -0.195 120.164 120.400 -0.068 0.000 2.837 291 D HA -0.163 4.478 4.640 0.002 0.000 0.230 291 D C -0.558 175.724 176.300 -0.031 0.000 1.152 291 D CA 0.891 54.866 54.000 -0.041 0.000 0.736 291 D CB -0.424 40.362 40.800 -0.023 0.000 1.084 291 D HN 0.458 nan 8.370 nan 0.000 0.429 292 Q N -0.010 119.767 119.800 -0.039 0.000 2.214 292 Q HA 0.277 4.619 4.340 0.002 0.000 0.251 292 Q C 1.453 177.439 176.000 -0.024 0.000 0.936 292 Q CA -0.385 55.403 55.803 -0.026 0.000 0.894 292 Q CB 0.736 29.458 28.738 -0.025 0.000 1.252 292 Q HN 0.270 nan 8.270 nan 0.000 0.448 293 N N -0.819 117.872 118.700 -0.015 0.000 2.461 293 N HA 0.173 4.914 4.740 0.002 0.000 0.188 293 N C -0.327 175.176 175.510 -0.011 0.000 1.134 293 N CA 0.253 53.296 53.050 -0.012 0.000 0.878 293 N CB 0.499 38.981 38.487 -0.008 0.000 0.972 293 N HN 0.442 nan 8.380 nan 0.000 0.456 294 A N -0.401 122.411 122.820 -0.013 0.000 2.566 294 A HA 0.441 4.762 4.320 0.002 0.000 0.292 294 A C -0.959 176.616 177.584 -0.015 0.000 1.112 294 A CA -0.829 51.201 52.037 -0.012 0.000 0.707 294 A CB 0.958 19.953 19.000 -0.008 0.000 1.302 294 A HN 0.191 nan 8.150 nan 0.000 0.409 295 E N 0.938 121.131 120.200 -0.012 0.000 2.502 295 E HA 0.092 4.444 4.350 0.002 0.000 0.261 295 E C -0.554 176.039 176.600 -0.013 0.000 0.974 295 E CA 0.277 56.669 56.400 -0.013 0.000 0.936 295 E CB 0.413 30.108 29.700 -0.009 0.000 0.926 295 E HN 0.326 nan 8.360 nan 0.000 0.459 296 K N 2.839 123.231 120.400 -0.012 0.000 2.164 296 K HA 0.321 4.643 4.320 0.002 0.000 0.258 296 K C -0.823 175.773 176.600 -0.006 0.000 0.951 296 K CA -0.629 55.654 56.287 -0.006 0.000 0.844 296 K CB 2.021 34.521 32.500 0.001 0.000 1.099 296 K HN 0.393 nan 8.250 nan 0.000 0.435 297 T N 1.583 116.130 114.554 -0.012 0.000 2.788 297 T HA 0.291 4.643 4.350 0.002 0.000 0.296 297 T C -0.117 174.561 174.700 -0.036 0.000 1.009 297 T CA -0.599 61.487 62.100 -0.023 0.000 0.949 297 T CB 0.895 69.747 68.868 -0.027 0.000 0.946 297 T HN 0.128 nan 8.240 nan 0.000 0.453 298 V N 4.184 124.070 119.914 -0.046 0.000 2.439 298 V HA 0.502 4.623 4.120 0.002 0.000 0.282 298 V C 0.239 176.231 176.094 -0.170 0.000 1.039 298 V CA -0.696 61.539 62.300 -0.108 0.000 0.913 298 V CB 1.389 33.155 31.823 -0.096 0.000 0.983 298 V HN 0.702 nan 8.190 nan 0.000 0.460 299 K N 4.960 125.245 120.400 -0.192 0.000 2.463 299 K HA 0.676 4.997 4.320 0.002 0.000 0.255 299 K C -1.495 174.972 176.600 -0.221 0.000 0.942 299 K CA -0.563 55.620 56.287 -0.175 0.000 0.814 299 K CB 1.419 33.856 32.500 -0.105 0.000 1.122 299 K HN 0.655 nan 8.250 nan 0.000 0.425 300 I N 4.021 124.462 120.570 -0.215 0.000 2.389 300 I HA 0.248 4.419 4.170 0.002 0.000 0.288 300 I C -0.163 175.976 176.117 0.036 0.000 0.999 300 I CA -0.680 60.526 61.300 -0.157 0.000 1.129 300 I CB 2.015 39.871 38.000 -0.240 0.000 1.288 300 I HN 0.663 nan 8.210 nan 0.000 0.444 301 T N 2.777 117.361 114.554 0.051 0.000 2.912 301 T HA 0.839 5.191 4.350 0.002 0.000 0.288 301 T C -0.734 174.094 174.700 0.214 0.000 1.030 301 T CA -0.612 61.515 62.100 0.046 0.000 1.020 301 T CB 1.984 70.837 68.868 -0.025 0.000 1.056 301 T HN 0.610 nan 8.240 nan 0.000 0.480 302 Y N -1.564 118.782 120.300 0.077 0.000 2.852 302 Y HA 0.703 5.254 4.550 0.002 0.000 0.350 302 Y C -0.915 175.091 175.900 0.178 0.000 1.272 302 Y CA -1.123 57.041 58.100 0.105 0.000 1.086 302 Y CB 0.412 38.981 38.460 0.182 0.000 1.408 302 Y HN 1.024 nan 8.280 nan 0.000 0.447 303 S N 0.963 116.842 115.700 0.299 0.000 2.627 303 S HA 1.004 5.475 4.470 0.002 0.000 0.283 303 S C -1.187 173.580 174.600 0.278 0.000 1.127 303 S CA -0.309 57.998 58.200 0.177 0.000 0.863 303 S CB 1.986 65.193 63.200 0.012 0.000 1.121 303 S HN 1.776 nan 8.310 nan 0.000 0.479 304 A N 0.696 123.650 122.820 0.223 0.000 2.498 304 A HA 0.832 5.154 4.320 0.002 0.000 0.298 304 A C -0.549 177.075 177.584 0.067 0.000 1.075 304 A CA -0.832 51.336 52.037 0.218 0.000 0.714 304 A CB 1.536 20.780 19.000 0.406 0.000 1.299 304 A HN 0.811 nan 8.150 nan 0.000 0.407 305 T N 1.921 116.499 114.554 0.039 0.000 2.771 305 T HA 0.431 4.782 4.350 0.002 0.000 0.281 305 T C -0.266 174.427 174.700 -0.011 0.000 0.982 305 T CA -0.228 61.865 62.100 -0.013 0.000 0.978 305 T CB 0.755 69.606 68.868 -0.030 0.000 0.930 305 T HN 0.563 nan 8.240 nan 0.000 0.447 306 L N 5.380 126.576 121.223 -0.045 0.000 2.477 306 L HA 0.321 4.662 4.340 0.002 0.000 0.272 306 L C 0.277 177.115 176.870 -0.053 0.000 1.157 306 L CA 0.045 54.857 54.840 -0.047 0.000 0.889 306 L CB -0.381 41.635 42.059 -0.073 0.000 1.158 306 L HN 0.784 nan 8.230 nan 0.000 0.473 307 N N 0.978 119.653 118.700 -0.042 0.000 2.619 307 N HA 0.314 5.055 4.740 0.002 0.000 0.294 307 N C 0.117 175.588 175.510 -0.064 0.000 1.279 307 N CA -0.217 52.800 53.050 -0.056 0.000 0.867 307 N CB 0.377 38.843 38.487 -0.034 0.000 1.329 307 N HN 0.546 nan 8.380 nan 0.000 0.557 308 D N -1.394 118.962 120.400 -0.074 0.000 2.378 308 D HA -0.086 4.555 4.640 0.002 0.000 0.222 308 D C 0.619 176.890 176.300 -0.049 0.000 0.980 308 D CA 0.879 54.833 54.000 -0.075 0.000 0.907 308 D CB 0.008 40.758 40.800 -0.084 0.000 0.899 308 D HN 0.523 nan 8.370 nan 0.000 0.527 309 K N 0.097 120.476 120.400 -0.036 0.000 2.418 309 K HA 0.192 4.514 4.320 0.002 0.000 0.195 309 K C 0.796 177.380 176.600 -0.027 0.000 1.035 309 K CA 0.226 56.498 56.287 -0.025 0.000 1.003 309 K CB 0.206 32.698 32.500 -0.015 0.000 0.793 309 K HN 0.215 nan 8.250 nan 0.000 0.494 310 A N 1.827 124.626 122.820 -0.034 0.000 2.498 310 A HA 0.175 4.496 4.320 0.002 0.000 0.239 310 A C -0.005 177.551 177.584 -0.047 0.000 1.068 310 A CA 0.064 52.080 52.037 -0.035 0.000 0.766 310 A CB 0.156 19.134 19.000 -0.036 0.000 1.003 310 A HN 0.075 nan 8.150 nan 0.000 0.497 311 I N 2.903 123.444 120.570 -0.048 0.000 2.377 311 I HA 0.184 4.356 4.170 0.002 0.000 0.293 311 I C 0.354 176.415 176.117 -0.094 0.000 0.987 311 I CA -0.552 60.706 61.300 -0.071 0.000 1.185 311 I CB 1.312 39.287 38.000 -0.042 0.000 1.341 311 I HN 0.351 nan 8.210 nan 0.000 0.455 312 V N 7.191 126.989 119.914 -0.195 0.000 2.720 312 V HA -0.083 4.038 4.120 0.002 0.000 0.307 312 V C 1.170 177.223 176.094 -0.069 0.000 1.071 312 V CA 0.729 62.910 62.300 -0.199 0.000 1.199 312 V CB -0.320 31.176 31.823 -0.545 0.000 0.900 312 V HN 0.964 nan 8.190 nan 0.000 0.494 313 E N 1.087 121.329 120.200 0.069 0.000 3.799 313 E HA -0.192 4.159 4.350 0.002 0.000 0.320 313 E C -0.200 176.442 176.600 0.070 0.000 0.760 313 E CA 0.584 57.054 56.400 0.117 0.000 1.153 313 E CB -0.910 28.846 29.700 0.093 0.000 1.589 313 E HN 0.493 nan 8.360 nan 0.000 0.448 314 V N 1.635 121.569 119.914 0.032 0.000 2.347 314 V HA 0.300 4.421 4.120 0.002 0.000 0.280 314 V C -1.983 174.119 176.094 0.014 0.000 1.021 314 V CA -1.536 60.772 62.300 0.014 0.000 0.847 314 V CB 1.256 33.073 31.823 -0.010 0.000 0.990 314 V HN -0.058 nan 8.190 nan 0.000 0.444 315 P HA 0.258 nan 4.420 nan 0.000 0.272 315 P C -0.473 176.834 177.300 0.012 0.000 1.240 315 P CA -0.268 62.851 63.100 0.031 0.000 0.791 315 P CB 0.727 32.453 31.700 0.043 0.000 0.978 316 E N 0.057 120.274 120.200 0.028 0.000 2.244 316 E HA 0.592 4.943 4.350 0.002 0.000 0.266 316 E C -0.762 175.869 176.600 0.050 0.000 0.914 316 E CA -0.497 55.918 56.400 0.025 0.000 0.794 316 E CB 2.229 31.947 29.700 0.029 0.000 1.210 316 E HN 0.237 nan 8.360 nan 0.000 0.414 317 S N 1.212 116.928 115.700 0.027 0.000 2.556 317 S HA 0.384 4.855 4.470 0.002 0.000 0.271 317 S C -0.855 173.727 174.600 -0.031 0.000 1.135 317 S CA -0.831 57.378 58.200 0.014 0.000 0.858 317 S CB 0.946 64.136 63.200 -0.018 0.000 1.114 317 S HN 0.610 nan 8.310 nan 0.000 0.468 318 N N 1.657 120.297 118.700 -0.101 0.000 2.566 318 N HA 0.531 5.273 4.740 0.002 0.000 0.299 318 N C -1.482 173.932 175.510 -0.161 0.000 1.277 318 N CA -0.318 52.627 53.050 -0.175 0.000 0.965 318 N CB 0.999 39.269 38.487 -0.362 0.000 1.142 318 N HN 0.582 nan 8.380 nan 0.000 0.596 319 D N -0.132 120.164 120.400 -0.173 0.000 2.296 319 D HA 0.162 4.804 4.640 0.002 0.000 0.224 319 D C -1.406 174.803 176.300 -0.150 0.000 1.324 319 D CA -0.446 53.468 54.000 -0.145 0.000 0.940 319 D CB 0.640 41.355 40.800 -0.142 0.000 1.492 319 D HN 0.452 nan 8.370 nan 0.000 0.531 320 V N 1.070 120.921 119.914 -0.103 0.000 2.532 320 V HA 0.930 5.051 4.120 0.002 0.000 0.295 320 V C -0.069 176.021 176.094 -0.006 0.000 1.041 320 V CA -0.164 62.100 62.300 -0.062 0.000 0.926 320 V CB 1.663 33.497 31.823 0.018 0.000 0.992 320 V HN 0.425 nan 8.190 nan 0.000 0.457 321 T N 5.485 120.046 114.554 0.012 0.000 2.893 321 T HA 0.571 4.922 4.350 0.002 0.000 0.293 321 T C -1.136 173.621 174.700 0.094 0.000 1.027 321 T CA -0.061 62.066 62.100 0.045 0.000 0.988 321 T CB 1.512 70.383 68.868 0.004 0.000 1.043 321 T HN 0.752 nan 8.240 nan 0.000 0.461 322 F N 3.876 123.770 119.950 -0.092 0.000 2.402 322 F HA 0.482 5.011 4.527 0.002 0.000 0.355 322 F C -0.390 175.305 175.800 -0.175 0.000 1.123 322 F CA -1.150 56.683 58.000 -0.277 0.000 1.021 322 F CB 0.681 39.478 39.000 -0.339 0.000 1.160 322 F HN 0.399 nan 8.300 nan 0.000 0.451 323 N N 7.222 125.487 118.700 -0.725 0.000 2.424 323 N HA 0.317 5.059 4.740 0.002 0.000 0.271 323 N C -1.454 173.545 175.510 -0.852 0.000 0.985 323 N CA -0.213 52.475 53.050 -0.603 0.000 0.921 323 N CB 2.135 40.396 38.487 -0.377 0.000 1.149 323 N HN 0.697 nan 8.380 nan 0.000 0.492 324 Y N -0.649 119.095 120.300 -0.927 0.000 2.705 324 Y HA 0.820 5.371 4.550 0.002 0.000 0.332 324 Y C -0.307 175.203 175.900 -0.649 0.000 1.221 324 Y CA -1.009 56.529 58.100 -0.936 0.000 1.059 324 Y CB 1.193 38.872 38.460 -1.302 0.000 1.298 324 Y HN 0.626 nan 8.280 nan 0.000 0.459 325 G N 0.745 109.129 108.800 -0.694 0.000 2.321 325 G HA2 0.112 4.073 3.960 0.002 0.000 0.298 325 G HA3 0.112 4.073 3.960 0.002 0.000 0.298 325 G C -1.232 173.563 174.900 -0.176 0.000 1.385 325 G CA -0.775 43.995 45.100 -0.550 0.000 0.856 325 G HN 0.616 nan 8.290 nan 0.000 0.584 326 N N 0.166 118.832 118.700 -0.057 0.000 2.494 326 N HA 0.037 4.778 4.740 0.002 0.000 0.182 326 N C 0.391 175.890 175.510 -0.018 0.000 1.076 326 N CA 0.492 53.568 53.050 0.042 0.000 0.908 326 N CB 0.017 38.540 38.487 0.061 0.000 0.967 326 N HN 0.433 nan 8.380 nan 0.000 0.449 327 N N 0.686 119.337 118.700 -0.082 0.000 2.443 327 N HA 0.354 5.095 4.740 0.002 0.000 0.293 327 N C -2.663 172.766 175.510 -0.134 0.000 1.159 327 N CA -1.557 51.443 53.050 -0.084 0.000 0.904 327 N CB 0.730 39.169 38.487 -0.080 0.000 1.214 327 N HN -0.122 nan 8.380 nan 0.000 0.513 328 P HA 0.028 nan 4.420 nan 0.000 0.264 328 P C -0.786 176.302 177.300 -0.354 0.000 1.183 328 P CA 0.474 63.431 63.100 -0.238 0.000 0.763 328 P CB 0.418 31.995 31.700 -0.204 0.000 0.807 329 D N 0.410 120.519 120.400 -0.486 0.000 2.498 329 D HA 0.221 4.862 4.640 0.002 0.000 0.247 329 D C 0.312 176.189 176.300 -0.706 0.000 1.070 329 D CA -0.418 53.287 54.000 -0.492 0.000 0.842 329 D CB 0.799 41.350 40.800 -0.415 0.000 1.361 329 D HN 0.427 nan 8.370 nan 0.000 0.484 330 H N 2.019 120.771 119.070 -0.531 0.000 2.672 330 H HA 0.261 4.818 4.556 0.002 0.000 0.277 330 H C 0.836 175.840 175.328 -0.539 0.000 1.074 330 H CA -0.295 55.270 56.048 -0.804 0.000 1.173 330 H CB 0.867 29.480 29.762 -1.915 0.000 1.558 330 H HN 0.349 nan 8.280 nan 0.000 0.539 331 G N 1.599 110.246 108.800 -0.256 0.000 2.569 331 G HA2 0.258 4.219 3.960 0.002 0.000 0.249 331 G HA3 0.258 4.219 3.960 0.002 0.000 0.249 331 G C 0.160 175.001 174.900 -0.099 0.000 1.216 331 G CA -0.268 44.751 45.100 -0.135 0.000 0.845 331 G HN 0.455 nan 8.290 nan 0.000 0.568 332 N N -1.684 117.030 118.700 0.024 0.000 3.449 332 N HA 0.440 5.181 4.740 0.002 0.000 0.312 332 N C -0.876 174.734 175.510 0.165 0.000 1.582 332 N CA -0.747 52.332 53.050 0.048 0.000 0.850 332 N CB 1.105 39.613 38.487 0.034 0.000 1.822 332 N HN 0.458 nan 8.380 nan 0.000 0.577 333 T N -0.039 114.539 114.554 0.040 0.000 2.922 333 T HA 0.570 4.922 4.350 0.002 0.000 0.285 333 T C -2.604 171.921 174.700 -0.293 0.000 1.005 333 T CA -1.659 60.383 62.100 -0.097 0.000 1.061 333 T CB 0.572 69.350 68.868 -0.149 0.000 1.007 333 T HN 0.336 nan 8.240 nan 0.000 0.502 334 P HA 0.250 nan 4.420 nan 0.000 0.269 334 P C -1.184 175.921 177.300 -0.326 0.000 1.209 334 P CA -0.265 62.300 63.100 -0.893 0.000 0.776 334 P CB 0.392 31.633 31.700 -0.764 0.000 0.876 335 K N 3.854 124.155 120.400 -0.165 0.000 2.293 335 K HA 0.402 4.723 4.320 0.002 0.000 0.267 335 K C -2.243 174.334 176.600 -0.039 0.000 1.010 335 K CA -1.980 54.267 56.287 -0.067 0.000 0.875 335 K CB 0.156 32.657 32.500 0.002 0.000 1.106 335 K HN 0.329 nan 8.250 nan 0.000 0.450 336 P HA 0.176 nan 4.420 nan 0.000 0.274 336 P C -0.852 176.452 177.300 0.006 0.000 1.231 336 P CA -0.396 62.685 63.100 -0.030 0.000 0.790 336 P CB 0.785 32.451 31.700 -0.056 0.000 0.951 337 N N 0.600 119.320 118.700 0.034 0.000 2.405 337 N HA 0.240 4.981 4.740 0.002 0.000 0.274 337 N C -1.190 174.375 175.510 0.093 0.000 1.170 337 N CA -0.645 52.439 53.050 0.058 0.000 0.848 337 N CB 1.894 40.426 38.487 0.076 0.000 1.629 337 N HN 0.142 nan 8.380 nan 0.000 0.481 338 K N 1.489 121.938 120.400 0.083 0.000 2.126 338 K HA 0.469 4.791 4.320 0.002 0.000 0.257 338 K C -2.201 174.471 176.600 0.120 0.000 1.007 338 K CA -1.435 54.923 56.287 0.117 0.000 0.928 338 K CB 0.537 33.080 32.500 0.072 0.000 1.013 338 K HN 0.408 nan 8.250 nan 0.000 0.473 339 P HA 0.023 nan 4.420 nan 0.000 0.273 339 P C -0.590 176.741 177.300 0.051 0.000 1.250 339 P CA -0.459 62.680 63.100 0.064 0.000 0.793 339 P CB 0.439 32.160 31.700 0.034 0.000 1.011 340 N N 0.383 119.103 118.700 0.034 0.000 2.297 340 N HA -0.012 4.729 4.740 0.002 0.000 0.232 340 N C 1.888 177.415 175.510 0.027 0.000 1.311 340 N CA 0.415 53.482 53.050 0.028 0.000 0.897 340 N CB -0.092 38.406 38.487 0.019 0.000 1.137 340 N HN 0.513 nan 8.380 nan 0.000 0.449 341 E N 0.739 120.954 120.200 0.024 0.000 2.147 341 E HA -0.225 4.126 4.350 0.002 0.000 0.199 341 E C 1.002 177.615 176.600 0.021 0.000 1.005 341 E CA 1.551 57.965 56.400 0.024 0.000 0.810 341 E CB -0.555 29.157 29.700 0.020 0.000 0.736 341 E HN 0.508 nan 8.360 nan 0.000 0.460 342 N N -0.728 117.982 118.700 0.016 0.000 2.322 342 N HA 0.211 4.953 4.740 0.002 0.000 0.194 342 N C 1.174 176.689 175.510 0.008 0.000 1.126 342 N CA 0.856 53.913 53.050 0.012 0.000 0.845 342 N CB 1.171 39.663 38.487 0.008 0.000 0.976 342 N HN 0.632 nan 8.380 nan 0.000 0.475 343 G N 1.593 110.399 108.800 0.009 0.000 2.159 343 G HA2 -0.209 3.752 3.960 0.002 0.000 0.227 343 G HA3 -0.209 3.752 3.960 0.002 0.000 0.227 343 G C -0.462 174.420 174.900 -0.029 0.000 0.986 343 G CA -0.005 45.093 45.100 -0.003 0.000 0.651 343 G HN 0.485 nan 8.290 nan 0.000 0.523 344 D N 0.146 120.537 120.400 -0.015 0.000 2.210 344 D HA 0.596 5.237 4.640 0.002 0.000 0.249 344 D C -0.308 175.987 176.300 -0.008 0.000 1.078 344 D CA -0.603 53.387 54.000 -0.017 0.000 0.875 344 D CB 2.495 43.292 40.800 -0.004 0.000 1.175 344 D HN 0.340 nan 8.370 nan 0.000 0.440 345 L N 1.332 122.554 121.223 -0.003 0.000 2.439 345 L HA 0.403 4.744 4.340 0.002 0.000 0.270 345 L C -1.103 175.850 176.870 0.139 0.000 0.972 345 L CA -0.066 54.807 54.840 0.055 0.000 0.836 345 L CB 2.257 44.312 42.059 -0.007 0.000 1.255 345 L HN 0.426 nan 8.230 nan 0.000 0.404 346 T N 5.528 120.143 114.554 0.102 0.000 2.797 346 T HA 0.582 4.933 4.350 0.002 0.000 0.279 346 T C -0.951 173.684 174.700 -0.108 0.000 0.991 346 T CA -0.275 61.825 62.100 0.001 0.000 0.979 346 T CB 1.341 70.190 68.868 -0.032 0.000 0.943 346 T HN 0.531 nan 8.240 nan 0.000 0.444 347 L N 3.520 124.498 121.223 -0.408 0.000 2.295 347 L HA 0.692 5.033 4.340 0.002 0.000 0.285 347 L C -0.400 176.201 176.870 -0.448 0.000 1.035 347 L CA 0.233 54.652 54.840 -0.702 0.000 0.806 347 L CB 1.400 42.537 42.059 -1.536 0.000 1.214 347 L HN 0.596 nan 8.230 nan 0.000 0.426 348 T N 4.906 119.251 114.554 -0.349 0.000 2.848 348 T HA 0.415 4.766 4.350 0.002 0.000 0.285 348 T C -0.901 173.642 174.700 -0.262 0.000 0.995 348 T CA -0.655 61.296 62.100 -0.249 0.000 0.970 348 T CB 1.279 70.057 68.868 -0.151 0.000 0.976 348 T HN 0.558 nan 8.240 nan 0.000 0.441 349 K N 2.481 122.745 120.400 -0.226 0.000 2.345 349 K HA 0.673 4.995 4.320 0.002 0.000 0.255 349 K C -0.433 176.066 176.600 -0.168 0.000 0.934 349 K CA -0.564 55.580 56.287 -0.238 0.000 0.801 349 K CB 1.238 33.603 32.500 -0.225 0.000 1.137 349 K HN 0.801 nan 8.250 nan 0.000 0.424 350 T N -0.538 113.868 114.554 -0.246 0.000 2.926 350 T HA 0.639 4.990 4.350 0.002 0.000 0.289 350 T C -1.112 173.405 174.700 -0.306 0.000 1.054 350 T CA -0.826 61.195 62.100 -0.132 0.000 1.015 350 T CB 0.828 69.632 68.868 -0.107 0.000 1.167 350 T HN 0.531 nan 8.240 nan 0.000 0.526 351 W N 0.621 121.820 121.300 -0.169 0.000 2.883 351 W HA 0.663 5.324 4.660 0.002 0.000 0.335 351 W C -0.741 175.644 176.519 -0.223 0.000 1.083 351 W CA -0.804 56.437 57.345 -0.173 0.000 1.233 351 W CB 1.962 31.342 29.460 -0.133 0.000 1.412 351 W HN 0.767 nan 8.180 nan 0.000 0.490 352 V N -0.674 119.186 119.914 -0.089 0.000 3.078 352 V HA 0.706 4.827 4.120 0.002 0.000 0.311 352 V C -0.373 175.660 176.094 -0.103 0.000 1.138 352 V CA -1.080 61.074 62.300 -0.243 0.000 1.007 352 V CB 1.598 33.002 31.823 -0.698 0.000 1.045 352 V HN 0.601 nan 8.190 nan 0.000 0.432 353 D N 2.318 122.672 120.400 -0.077 0.000 2.447 353 D HA 0.511 5.152 4.640 0.002 0.000 0.265 353 D C 1.266 177.596 176.300 0.050 0.000 1.250 353 D CA 0.120 54.124 54.000 0.007 0.000 1.046 353 D CB 0.910 41.714 40.800 0.007 0.000 1.095 353 D HN 0.880 nan 8.370 nan 0.000 0.555 354 A N -0.935 121.945 122.820 0.100 0.000 2.070 354 A HA -0.080 4.241 4.320 0.002 0.000 0.220 354 A C 1.937 179.652 177.584 0.219 0.000 1.159 354 A CA 2.111 54.265 52.037 0.195 0.000 0.656 354 A CB -1.249 17.828 19.000 0.128 0.000 0.800 354 A HN 0.731 nan 8.150 nan 0.000 0.453 355 T N -5.186 109.442 114.554 0.122 0.000 3.081 355 T HA 0.405 4.756 4.350 0.002 0.000 0.250 355 T C 1.323 176.077 174.700 0.090 0.000 1.100 355 T CA 1.100 63.269 62.100 0.114 0.000 1.038 355 T CB 0.163 69.065 68.868 0.057 0.000 0.962 355 T HN 1.638 nan 8.240 nan 0.000 0.516 356 G N 0.930 109.707 108.800 -0.038 0.000 2.159 356 G HA2 0.018 3.979 3.960 0.002 0.000 0.227 356 G HA3 0.018 3.979 3.960 0.002 0.000 0.227 356 G C 0.209 174.943 174.900 -0.277 0.000 0.986 356 G CA -0.203 44.697 45.100 -0.333 0.000 0.651 356 G HN 1.161 nan 8.290 nan 0.000 0.523 357 A N 0.807 123.531 122.820 -0.160 0.000 2.366 357 A HA 0.725 5.046 4.320 0.002 0.000 0.272 357 A C -1.680 175.828 177.584 -0.128 0.000 1.135 357 A CA -1.123 50.846 52.037 -0.114 0.000 0.804 357 A CB 0.462 19.427 19.000 -0.059 0.000 1.064 357 A HN 0.128 nan 8.150 nan 0.000 0.499 358 P HA 0.245 nan 4.420 nan 0.000 0.266 358 P C -0.475 176.799 177.300 -0.044 0.000 1.195 358 P CA 0.525 63.575 63.100 -0.084 0.000 0.768 358 P CB 0.315 31.975 31.700 -0.066 0.000 0.838 359 I N -0.353 120.212 120.570 -0.008 0.000 3.074 359 I HA 0.695 4.866 4.170 0.002 0.000 0.310 359 I C -2.808 173.281 176.117 -0.047 0.000 1.153 359 I CA -3.412 57.880 61.300 -0.013 0.000 0.993 359 I CB 1.897 39.909 38.000 0.020 0.000 1.237 359 I HN 0.042 nan 8.210 nan 0.000 0.443 360 P HA 0.176 nan 4.420 nan 0.000 0.270 360 P C -0.481 176.488 177.300 -0.552 0.000 1.223 360 P CA -0.217 62.739 63.100 -0.241 0.000 0.785 360 P CB 0.434 32.014 31.700 -0.200 0.000 0.923 361 A N 1.666 123.974 122.820 -0.853 0.000 2.546 361 A HA 0.310 4.631 4.320 0.002 0.000 0.243 361 A C 1.650 178.427 177.584 -1.345 0.000 1.063 361 A CA 0.613 51.560 52.037 -1.816 0.000 0.757 361 A CB -0.720 17.646 19.000 -1.056 0.000 0.991 361 A HN 0.718 nan 8.150 nan 0.000 0.503 362 G N 1.014 108.713 108.800 -1.835 0.000 2.683 362 G HA2 0.482 4.443 3.960 0.002 0.000 0.213 362 G HA3 0.482 4.443 3.960 0.002 0.000 0.213 362 G C 0.475 175.053 174.900 -0.538 0.000 1.142 362 G CA 1.143 45.752 45.100 -0.818 0.000 0.793 362 G HN 1.808 nan 8.290 nan 0.000 0.534 363 A N -0.770 121.668 122.820 -0.637 0.000 2.544 363 A HA 0.562 4.883 4.320 0.002 0.000 0.291 363 A C -0.982 176.539 177.584 -0.104 0.000 1.055 363 A CA -0.772 51.127 52.037 -0.229 0.000 0.651 363 A CB 0.473 19.428 19.000 -0.074 0.000 1.296 363 A HN 0.082 nan 8.150 nan 0.000 0.431 364 E N 0.123 120.307 120.200 -0.026 0.000 2.414 364 E HA 0.389 4.740 4.350 0.002 0.000 0.263 364 E C 0.053 176.712 176.600 0.097 0.000 1.000 364 E CA 0.458 56.883 56.400 0.041 0.000 0.914 364 E CB 0.999 30.712 29.700 0.022 0.000 0.948 364 E HN 0.862 nan 8.360 nan 0.000 0.444 365 A N 3.157 126.069 122.820 0.153 0.000 2.304 365 A HA 0.394 4.715 4.320 0.002 0.000 0.314 365 A C -0.411 177.218 177.584 0.076 0.000 1.187 365 A CA -0.646 51.449 52.037 0.096 0.000 0.810 365 A CB 1.242 20.359 19.000 0.195 0.000 1.183 365 A HN 0.464 nan 8.150 nan 0.000 0.487 366 T N 2.547 117.056 114.554 -0.075 0.000 2.795 366 T HA 0.644 4.995 4.350 0.002 0.000 0.282 366 T C -0.935 173.667 174.700 -0.164 0.000 0.980 366 T CA 0.241 62.341 62.100 -0.000 0.000 1.012 366 T CB 0.186 69.060 68.868 0.009 0.000 0.936 366 T HN 0.349 nan 8.240 nan 0.000 0.457 367 F N 1.349 121.350 119.950 0.085 0.000 2.532 367 F HA 0.376 4.904 4.527 0.002 0.000 0.321 367 F C 0.301 176.202 175.800 0.168 0.000 1.089 367 F CA -1.181 56.908 58.000 0.149 0.000 0.926 367 F CB 1.618 40.747 39.000 0.214 0.000 1.168 367 F HN 0.397 nan 8.300 nan 0.000 0.459 368 D N 3.211 123.795 120.400 0.307 0.000 2.274 368 D HA 0.222 4.863 4.640 0.002 0.000 0.239 368 D C -0.688 175.722 176.300 0.184 0.000 1.104 368 D CA -0.368 53.754 54.000 0.203 0.000 0.840 368 D CB 2.290 43.159 40.800 0.114 0.000 1.100 368 D HN 0.288 nan 8.370 nan 0.000 0.477 369 L N 3.845 125.124 121.223 0.094 0.000 2.315 369 L HA 0.180 4.521 4.340 0.002 0.000 0.283 369 L C -0.937 175.902 176.870 -0.051 0.000 1.089 369 L CA -0.080 54.666 54.840 -0.157 0.000 0.833 369 L CB 0.804 42.671 42.059 -0.320 0.000 1.170 369 L HN 0.059 nan 8.230 nan 0.000 0.442 370 V N 4.991 124.887 119.914 -0.030 0.000 2.555 370 V HA 0.360 4.482 4.120 0.002 0.000 0.302 370 V C 0.129 176.264 176.094 0.069 0.000 1.038 370 V CA -1.014 61.302 62.300 0.027 0.000 0.887 370 V CB 1.662 33.487 31.823 0.003 0.000 0.991 370 V HN 0.788 nan 8.190 nan 0.000 0.434 371 N N 3.116 121.848 118.700 0.054 0.000 2.427 371 N HA 0.100 4.841 4.740 0.002 0.000 0.269 371 N C 0.911 176.333 175.510 -0.147 0.000 1.235 371 N CA 0.549 53.523 53.050 -0.127 0.000 0.934 371 N CB 1.753 40.179 38.487 -0.100 0.000 1.121 371 N HN 0.843 nan 8.380 nan 0.000 0.480 372 A N 4.373 127.069 122.820 -0.207 0.000 2.119 372 A HA -0.105 4.216 4.320 0.002 0.000 0.217 372 A C 1.885 179.399 177.584 -0.116 0.000 1.153 372 A CA 0.790 52.746 52.037 -0.136 0.000 0.692 372 A CB -0.059 18.864 19.000 -0.128 0.000 0.799 372 A HN 0.776 nan 8.150 nan 0.000 0.458 373 Q N -0.480 119.234 119.800 -0.143 0.000 2.049 373 Q HA -0.017 4.325 4.340 0.002 0.000 0.198 373 Q C 2.108 178.077 176.000 -0.052 0.000 0.971 373 Q CA 1.731 57.478 55.803 -0.092 0.000 0.833 373 Q CB -0.434 28.241 28.738 -0.105 0.000 0.896 373 Q HN 0.626 nan 8.270 nan 0.000 0.434 374 A N -0.559 122.228 122.820 -0.056 0.000 2.167 374 A HA 0.442 4.763 4.320 0.002 0.000 0.208 374 A C 1.480 179.055 177.584 -0.016 0.000 1.198 374 A CA 0.906 52.930 52.037 -0.022 0.000 0.863 374 A CB 0.334 19.324 19.000 -0.016 0.000 0.904 374 A HN 0.431 nan 8.150 nan 0.000 0.484 375 G N -1.973 106.809 108.800 -0.029 0.000 2.132 375 G HA2 0.133 4.094 3.960 0.002 0.000 0.234 375 G HA3 0.133 4.094 3.960 0.002 0.000 0.234 375 G C 0.270 175.168 174.900 -0.005 0.000 0.989 375 G CA 0.951 46.040 45.100 -0.020 0.000 0.676 375 G HN 1.281 nan 8.290 nan 0.000 0.522 376 K N 0.295 120.694 120.400 -0.000 0.000 2.172 376 K HA 0.836 5.157 4.320 0.002 0.000 0.276 376 K C 0.468 177.084 176.600 0.026 0.000 1.013 376 K CA 0.012 56.308 56.287 0.014 0.000 0.913 376 K CB 1.664 34.174 32.500 0.018 0.000 1.055 376 K HN 1.058 nan 8.250 nan 0.000 0.461 377 V N 3.033 122.964 119.914 0.029 0.000 2.555 377 V HA 0.122 4.243 4.120 0.002 0.000 0.286 377 V C 1.686 177.805 176.094 0.042 0.000 1.044 377 V CA 0.312 62.635 62.300 0.037 0.000 1.026 377 V CB 0.998 32.843 31.823 0.038 0.000 0.981 377 V HN 0.816 nan 8.190 nan 0.000 0.480 378 V N 1.297 121.239 119.914 0.046 0.000 3.379 378 V HA 0.378 4.499 4.120 0.002 0.000 0.249 378 V C 0.254 176.360 176.094 0.021 0.000 1.184 378 V CA 0.544 62.870 62.300 0.042 0.000 1.106 378 V CB 0.382 32.246 31.823 0.069 0.000 0.826 378 V HN 0.789 nan 8.190 nan 0.000 0.465 379 Q N -0.132 119.680 119.800 0.020 0.000 2.438 379 Q HA 0.521 4.862 4.340 0.002 0.000 0.272 379 Q C -1.269 174.775 176.000 0.073 0.000 0.994 379 Q CA -0.047 55.776 55.803 0.033 0.000 0.887 379 Q CB 2.124 30.871 28.738 0.014 0.000 1.432 379 Q HN 0.375 nan 8.270 nan 0.000 0.392 380 T N 2.407 117.012 114.554 0.085 0.000 2.794 380 T HA 0.723 5.075 4.350 0.002 0.000 0.280 380 T C -0.742 174.038 174.700 0.134 0.000 0.987 380 T CA -0.321 61.850 62.100 0.119 0.000 0.993 380 T CB 0.949 69.871 68.868 0.090 0.000 0.939 380 T HN 0.624 nan 8.240 nan 0.000 0.449 381 V N 0.713 120.742 119.914 0.192 0.000 2.823 381 V HA 0.906 5.027 4.120 0.002 0.000 0.312 381 V C -0.513 175.692 176.094 0.186 0.000 1.072 381 V CA -0.723 61.678 62.300 0.168 0.000 0.937 381 V CB 2.148 34.071 31.823 0.167 0.000 1.013 381 V HN 0.792 nan 8.190 nan 0.000 0.430 382 T N 5.055 119.687 114.554 0.129 0.000 2.841 382 T HA 0.617 4.969 4.350 0.002 0.000 0.285 382 T C -0.485 174.278 174.700 0.106 0.000 0.991 382 T CA -0.327 61.852 62.100 0.132 0.000 0.966 382 T CB 1.229 70.148 68.868 0.085 0.000 0.962 382 T HN 0.692 nan 8.240 nan 0.000 0.438 383 L N 4.213 125.522 121.223 0.144 0.000 2.260 383 L HA 0.390 4.731 4.340 0.002 0.000 0.289 383 L C 1.428 178.354 176.870 0.093 0.000 1.057 383 L CA -0.866 54.036 54.840 0.104 0.000 0.811 383 L CB 0.792 42.931 42.059 0.133 0.000 1.184 383 L HN 0.754 nan 8.230 nan 0.000 0.429 384 T N -1.956 112.627 114.554 0.047 0.000 2.766 384 T HA 0.027 4.379 4.350 0.002 0.000 0.295 384 T C 1.341 176.044 174.700 0.006 0.000 1.024 384 T CA -0.063 62.049 62.100 0.019 0.000 1.018 384 T CB 0.874 69.742 68.868 0.001 0.000 1.002 384 T HN 0.736 nan 8.240 nan 0.000 0.532 385 T N -2.361 112.167 114.554 -0.043 0.000 3.163 385 T HA 0.001 4.352 4.350 0.002 0.000 0.260 385 T C 0.812 175.458 174.700 -0.090 0.000 1.156 385 T CA 0.818 62.854 62.100 -0.106 0.000 1.072 385 T CB -0.521 68.246 68.868 -0.168 0.000 0.937 385 T HN 0.808 nan 8.240 nan 0.000 0.528 386 D N -0.261 120.109 120.400 -0.050 0.000 2.441 386 D HA 0.264 4.905 4.640 0.002 0.000 0.210 386 D C 0.478 176.763 176.300 -0.025 0.000 1.102 386 D CA -0.043 53.931 54.000 -0.043 0.000 0.840 386 D CB -0.164 40.611 40.800 -0.041 0.000 0.990 386 D HN 0.549 nan 8.370 nan 0.000 0.505 387 K N 1.202 121.596 120.400 -0.011 0.000 2.613 387 K HA 0.396 4.717 4.320 0.002 0.000 0.248 387 K C -0.089 176.513 176.600 0.003 0.000 0.959 387 K CA -0.786 55.496 56.287 -0.009 0.000 0.855 387 K CB 0.153 32.645 32.500 -0.014 0.000 1.143 387 K HN 0.186 nan 8.250 nan 0.000 0.437 388 N N 0.135 118.836 118.700 0.001 0.000 2.235 388 N HA 0.071 4.812 4.740 0.002 0.000 0.209 388 N C -0.495 174.973 175.510 -0.071 0.000 1.122 388 N CA 0.053 53.108 53.050 0.008 0.000 0.845 388 N CB 0.740 39.256 38.487 0.049 0.000 1.004 388 N HN 0.406 nan 8.380 nan 0.000 0.499 389 T N -0.336 114.167 114.554 -0.085 0.000 2.903 389 T HA 0.562 4.913 4.350 0.002 0.000 0.299 389 T C -1.299 173.324 174.700 -0.128 0.000 1.093 389 T CA -0.661 61.358 62.100 -0.134 0.000 1.002 389 T CB 2.566 71.372 68.868 -0.103 0.000 1.127 389 T HN -0.054 nan 8.240 nan 0.000 0.488 390 V N 1.384 121.194 119.914 -0.173 0.000 3.000 390 V HA 0.651 4.772 4.120 0.002 0.000 0.300 390 V C -1.333 174.696 176.094 -0.108 0.000 1.251 390 V CA -0.352 61.874 62.300 -0.124 0.000 0.972 390 V CB 2.571 34.325 31.823 -0.115 0.000 1.065 390 V HN 0.999 nan 8.190 nan 0.000 0.431 391 T N 5.372 119.899 114.554 -0.046 0.000 2.794 391 T HA 0.620 4.971 4.350 0.002 0.000 0.280 391 T C -0.609 174.102 174.700 0.018 0.000 0.987 391 T CA -0.291 61.803 62.100 -0.010 0.000 0.993 391 T CB 1.451 70.311 68.868 -0.013 0.000 0.939 391 T HN 0.568 nan 8.240 nan 0.000 0.449 392 V N 5.178 125.124 119.914 0.053 0.000 2.394 392 V HA 0.411 4.532 4.120 0.002 0.000 0.282 392 V C 0.222 176.301 176.094 -0.024 0.000 1.031 392 V CA -0.943 61.372 62.300 0.025 0.000 0.881 392 V CB 1.344 33.190 31.823 0.039 0.000 0.982 392 V HN 0.769 nan 8.190 nan 0.000 0.451 393 N N 2.425 121.107 118.700 -0.029 0.000 2.485 393 N HA 0.532 5.273 4.740 0.002 0.000 0.280 393 N C 1.025 176.505 175.510 -0.050 0.000 1.205 393 N CA 0.520 53.549 53.050 -0.036 0.000 0.959 393 N CB 1.789 40.265 38.487 -0.018 0.000 1.206 393 N HN 0.987 nan 8.380 nan 0.000 0.545 394 G N -0.190 108.587 108.800 -0.040 0.000 2.143 394 G HA2 -0.223 3.738 3.960 0.002 0.000 0.249 394 G HA3 -0.223 3.738 3.960 0.002 0.000 0.249 394 G C -0.074 174.801 174.900 -0.042 0.000 0.981 394 G CA 0.075 45.157 45.100 -0.030 0.000 0.665 394 G HN 0.357 nan 8.290 nan 0.000 0.528 395 L N -0.093 121.080 121.223 -0.084 0.000 2.439 395 L HA 0.533 4.875 4.340 0.002 0.000 0.259 395 L C 0.628 177.524 176.870 0.043 0.000 1.129 395 L CA -0.733 54.042 54.840 -0.107 0.000 0.803 395 L CB 0.644 42.462 42.059 -0.403 0.000 1.161 395 L HN 0.189 nan 8.230 nan 0.000 0.462 396 D N -0.141 120.373 120.400 0.190 0.000 2.317 396 D HA 0.054 4.695 4.640 0.002 0.000 0.252 396 D C 0.957 177.364 176.300 0.179 0.000 1.174 396 D CA -0.364 53.737 54.000 0.169 0.000 0.866 396 D CB 0.941 41.836 40.800 0.157 0.000 1.127 396 D HN 0.469 nan 8.370 nan 0.000 0.467 397 K N 2.501 122.962 120.400 0.103 0.000 2.442 397 K HA -0.073 4.248 4.320 0.002 0.000 0.198 397 K C 0.281 176.925 176.600 0.074 0.000 1.042 397 K CA 0.719 57.058 56.287 0.087 0.000 0.958 397 K CB 0.115 32.648 32.500 0.055 0.000 0.766 397 K HN 0.246 nan 8.250 nan 0.000 0.474 398 N N 0.850 119.587 118.700 0.062 0.000 2.235 398 N HA 0.055 4.796 4.740 0.002 0.000 0.209 398 N C -0.730 174.778 175.510 -0.004 0.000 1.122 398 N CA 0.205 53.273 53.050 0.030 0.000 0.845 398 N CB 1.182 39.685 38.487 0.026 0.000 1.004 398 N HN 0.111 nan 8.380 nan 0.000 0.499 399 T N 0.597 115.146 114.554 -0.010 0.000 2.856 399 T HA 0.312 4.663 4.350 0.002 0.000 0.283 399 T C -0.053 174.490 174.700 -0.262 0.000 1.008 399 T CA -0.561 61.433 62.100 -0.177 0.000 0.997 399 T CB 2.268 70.964 68.868 -0.287 0.000 0.992 399 T HN -0.032 nan 8.240 nan 0.000 0.454 400 E N 1.544 121.548 120.200 -0.325 0.000 2.249 400 E HA 0.459 4.811 4.350 0.002 0.000 0.280 400 E C -1.083 175.238 176.600 -0.466 0.000 1.016 400 E CA -0.460 55.794 56.400 -0.243 0.000 0.830 400 E CB 1.098 30.722 29.700 -0.127 0.000 1.081 400 E HN 0.545 nan 8.360 nan 0.000 0.395 401 Y N 0.732 120.980 120.300 -0.087 0.000 2.662 401 Y HA 0.444 4.995 4.550 0.002 0.000 0.335 401 Y C -0.190 175.615 175.900 -0.158 0.000 1.066 401 Y CA -1.068 56.946 58.100 -0.143 0.000 1.116 401 Y CB 1.796 40.131 38.460 -0.209 0.000 1.308 401 Y HN 0.322 nan 8.280 nan 0.000 0.502 402 K N 0.257 120.638 120.400 -0.031 0.000 2.523 402 K HA 0.556 4.877 4.320 0.002 0.000 0.257 402 K C -2.101 174.427 176.600 -0.120 0.000 0.932 402 K CA -0.717 55.532 56.287 -0.063 0.000 0.812 402 K CB 1.669 34.129 32.500 -0.066 0.000 1.326 402 K HN 0.405 nan 8.250 nan 0.000 0.433 403 F N 1.729 121.741 119.950 0.104 0.000 2.371 403 F HA 0.236 4.765 4.527 0.002 0.000 0.363 403 F C -0.109 175.903 175.800 0.353 0.000 1.122 403 F CA -0.661 57.457 58.000 0.198 0.000 1.129 403 F CB 1.591 40.640 39.000 0.082 0.000 1.173 403 F HN 0.160 nan 8.300 nan 0.000 0.489 404 V N 3.606 123.774 119.914 0.422 0.000 2.364 404 V HA 0.136 4.257 4.120 0.002 0.000 0.272 404 V C 0.237 176.507 176.094 0.293 0.000 1.036 404 V CA -0.981 61.506 62.300 0.312 0.000 0.880 404 V CB 1.080 32.975 31.823 0.120 0.000 0.991 404 V HN 0.669 nan 8.190 nan 0.000 0.460 405 E N 5.343 125.686 120.200 0.239 0.000 2.324 405 E HA 0.155 4.507 4.350 0.002 0.000 0.271 405 E C 0.021 176.497 176.600 -0.207 0.000 1.028 405 E CA -0.525 55.654 56.400 -0.369 0.000 0.890 405 E CB 0.550 29.988 29.700 -0.437 0.000 1.004 405 E HN 0.527 nan 8.360 nan 0.000 0.431 406 R N 2.779 123.116 120.500 -0.270 0.000 2.442 406 R HA 0.095 4.436 4.340 0.002 0.000 0.291 406 R C -0.055 176.166 176.300 -0.133 0.000 1.069 406 R CA -0.305 55.715 56.100 -0.134 0.000 1.022 406 R CB 0.793 31.036 30.300 -0.096 0.000 0.976 406 R HN 0.475 nan 8.270 nan 0.000 0.443 407 S N 3.229 118.891 115.700 -0.064 0.000 2.575 407 S HA 0.001 4.472 4.470 0.002 0.000 0.295 407 S C 0.471 175.058 174.600 -0.021 0.000 1.267 407 S CA 0.175 58.351 58.200 -0.039 0.000 1.074 407 S CB 0.054 63.246 63.200 -0.014 0.000 0.829 407 S HN 0.342 nan 8.310 nan 0.000 0.497 408 I N 3.160 123.735 120.570 0.009 0.000 2.354 408 I HA 0.264 4.436 4.170 0.002 0.000 0.292 408 I C 0.104 176.319 176.117 0.162 0.000 0.989 408 I CA -1.043 60.307 61.300 0.084 0.000 1.188 408 I CB 1.390 39.451 38.000 0.101 0.000 1.342 408 I HN 0.358 nan 8.210 nan 0.000 0.457 409 K N 4.983 125.467 120.400 0.140 0.000 2.437 409 K HA 0.163 4.484 4.320 0.002 0.000 0.277 409 K C 0.901 177.579 176.600 0.131 0.000 1.073 409 K CA 1.188 57.537 56.287 0.104 0.000 1.105 409 K CB -0.311 32.232 32.500 0.072 0.000 0.881 409 K HN 0.852 nan 8.250 nan 0.000 0.475 410 G N 2.918 111.730 108.800 0.019 0.000 2.157 410 G HA2 -0.277 3.685 3.960 0.002 0.000 0.248 410 G HA3 -0.277 3.685 3.960 0.002 0.000 0.248 410 G C -0.626 174.114 174.900 -0.266 0.000 0.979 410 G CA 0.318 45.341 45.100 -0.128 0.000 0.650 410 G HN 0.539 nan 8.290 nan 0.000 0.529 411 Y N 0.690 121.007 120.300 0.029 0.000 2.409 411 Y HA 0.677 5.229 4.550 0.002 0.000 0.343 411 Y C 0.454 176.345 175.900 -0.015 0.000 0.973 411 Y CA -0.646 57.484 58.100 0.049 0.000 1.064 411 Y CB 2.375 40.895 38.460 0.100 0.000 1.207 411 Y HN 0.106 nan 8.280 nan 0.000 0.452 412 S N 1.636 117.425 115.700 0.148 0.000 2.501 412 S HA 0.769 5.240 4.470 0.002 0.000 0.301 412 S C -0.645 173.981 174.600 0.042 0.000 1.096 412 S CA -0.872 57.354 58.200 0.042 0.000 1.063 412 S CB 1.381 64.567 63.200 -0.023 0.000 1.042 412 S HN 0.713 nan 8.310 nan 0.000 0.494 413 A N 2.193 124.974 122.820 -0.064 0.000 2.269 413 A HA 0.505 4.826 4.320 0.002 0.000 0.302 413 A C -0.523 176.918 177.584 -0.238 0.000 1.266 413 A CA -0.509 51.389 52.037 -0.232 0.000 0.894 413 A CB 0.107 18.877 19.000 -0.383 0.000 1.147 413 A HN 0.677 nan 8.150 nan 0.000 0.537 414 D N 2.664 122.967 120.400 -0.162 0.000 2.454 414 D HA 0.370 5.011 4.640 0.002 0.000 0.225 414 D C -1.227 175.014 176.300 -0.098 0.000 1.081 414 D CA -0.173 53.823 54.000 -0.007 0.000 0.864 414 D CB 0.009 40.989 40.800 0.300 0.000 1.040 414 D HN 0.382 nan 8.370 nan 0.000 0.517 415 Y N 2.565 122.901 120.300 0.061 0.000 2.393 415 Y HA 0.207 4.758 4.550 0.002 0.000 0.338 415 Y C 1.118 177.041 175.900 0.040 0.000 1.029 415 Y CA -0.590 57.540 58.100 0.049 0.000 1.239 415 Y CB 0.711 39.198 38.460 0.046 0.000 1.170 415 Y HN 0.165 nan 8.280 nan 0.000 0.515 416 Q N 1.860 121.748 119.800 0.147 0.000 2.373 416 Q HA 0.205 4.546 4.340 0.002 0.000 0.255 416 Q C 0.405 176.461 176.000 0.093 0.000 0.980 416 Q CA -0.149 55.712 55.803 0.098 0.000 0.882 416 Q CB 0.453 29.224 28.738 0.056 0.000 1.249 416 Q HN 0.817 nan 8.270 nan 0.000 0.438 417 E N 2.347 122.588 120.200 0.069 0.000 2.481 417 E HA 0.071 4.422 4.350 0.002 0.000 0.263 417 E C 0.085 176.714 176.600 0.048 0.000 0.992 417 E CA -0.202 56.229 56.400 0.052 0.000 0.938 417 E CB 0.104 29.829 29.700 0.042 0.000 0.933 417 E HN 0.388 nan 8.360 nan 0.000 0.453 418 I N 3.130 123.725 120.570 0.043 0.000 2.496 418 I HA 0.126 4.297 4.170 0.002 0.000 0.285 418 I C 1.671 177.808 176.117 0.034 0.000 1.080 418 I CA 0.836 62.161 61.300 0.041 0.000 1.404 418 I CB 0.682 38.705 38.000 0.039 0.000 1.403 418 I HN 0.834 nan 8.210 nan 0.000 0.539 419 T N 0.305 114.878 114.554 0.031 0.000 2.959 419 T HA 0.136 4.488 4.350 0.002 0.000 0.254 419 T C 0.676 175.390 174.700 0.024 0.000 1.003 419 T CA -0.066 62.049 62.100 0.026 0.000 0.950 419 T CB 0.473 69.354 68.868 0.022 0.000 1.090 419 T HN 0.588 nan 8.240 nan 0.000 0.503 420 T N 0.850 115.420 114.554 0.027 0.000 2.942 420 T HA 0.636 4.987 4.350 0.002 0.000 0.327 420 T C -1.054 173.665 174.700 0.032 0.000 1.360 420 T CA -0.151 61.964 62.100 0.026 0.000 1.055 420 T CB 1.369 70.249 68.868 0.020 0.000 1.261 420 T HN 0.550 nan 8.240 nan 0.000 0.485 421 A N 1.234 124.073 122.820 0.032 0.000 2.507 421 A HA 0.530 4.851 4.320 0.002 0.000 0.235 421 A C 1.632 179.240 177.584 0.041 0.000 1.070 421 A CA 0.878 52.939 52.037 0.040 0.000 0.768 421 A CB -0.974 18.048 19.000 0.037 0.000 1.011 421 A HN 2.319 nan 8.150 nan 0.000 0.502 422 G N 0.341 109.172 108.800 0.052 0.000 2.184 422 G HA2 -0.200 3.762 3.960 0.002 0.000 0.264 422 G HA3 -0.200 3.762 3.960 0.002 0.000 0.264 422 G C -0.091 174.841 174.900 0.053 0.000 0.975 422 G CA 0.704 45.833 45.100 0.048 0.000 0.642 422 G HN 0.957 nan 8.290 nan 0.000 0.536 423 E N -0.602 119.632 120.200 0.056 0.000 2.275 423 E HA 0.678 5.030 4.350 0.002 0.000 0.270 423 E C -0.735 175.904 176.600 0.066 0.000 0.882 423 E CA -0.736 55.691 56.400 0.045 0.000 0.758 423 E CB 2.212 31.922 29.700 0.017 0.000 1.195 423 E HN 0.253 nan 8.360 nan 0.000 0.419 424 I N 2.023 122.633 120.570 0.067 0.000 2.498 424 I HA 0.548 4.720 4.170 0.002 0.000 0.290 424 I C -0.764 175.344 176.117 -0.015 0.000 1.032 424 I CA -0.715 60.637 61.300 0.087 0.000 1.073 424 I CB 1.872 40.018 38.000 0.242 0.000 1.251 424 I HN 0.535 nan 8.210 nan 0.000 0.426 425 A N 6.388 129.210 122.820 0.003 0.000 2.342 425 A HA 0.882 5.203 4.320 0.002 0.000 0.323 425 A C -1.029 176.529 177.584 -0.044 0.000 1.125 425 A CA -0.497 51.506 52.037 -0.056 0.000 0.785 425 A CB 1.519 20.494 19.000 -0.042 0.000 1.221 425 A HN 0.415 nan 8.150 nan 0.000 0.463 426 V N 2.005 121.838 119.914 -0.136 0.000 2.656 426 V HA 0.511 4.632 4.120 0.002 0.000 0.307 426 V C -0.166 175.789 176.094 -0.232 0.000 1.051 426 V CA -0.742 61.444 62.300 -0.190 0.000 0.893 426 V CB 1.918 33.614 31.823 -0.212 0.000 0.999 426 V HN 0.921 nan 8.190 nan 0.000 0.426 427 K N 2.973 123.246 120.400 -0.212 0.000 2.358 427 K HA 0.512 4.833 4.320 0.002 0.000 0.260 427 K C -0.836 175.622 176.600 -0.238 0.000 0.956 427 K CA -0.592 55.548 56.287 -0.246 0.000 0.834 427 K CB 1.044 33.444 32.500 -0.165 0.000 1.102 427 K HN 0.691 nan 8.250 nan 0.000 0.431 428 N N 3.594 122.040 118.700 -0.423 0.000 2.426 428 N HA 0.240 4.982 4.740 0.002 0.000 0.257 428 N C -1.602 173.898 175.510 -0.015 0.000 1.002 428 N CA -0.267 52.606 53.050 -0.294 0.000 0.942 428 N CB 0.455 38.444 38.487 -0.831 0.000 1.112 428 N HN 0.323 nan 8.380 nan 0.000 0.499 429 W N 1.519 122.828 121.300 0.016 0.000 2.390 429 W HA 0.354 5.015 4.660 0.002 0.000 0.312 429 W C 0.945 177.514 176.519 0.083 0.000 1.123 429 W CA -0.767 56.603 57.345 0.042 0.000 1.202 429 W CB 0.786 30.224 29.460 -0.038 0.000 1.251 429 W HN 0.281 nan 8.180 nan 0.000 0.511 430 K N 2.954 123.480 120.400 0.210 0.000 2.480 430 K HA -0.017 4.304 4.320 0.002 0.000 0.241 430 K C 0.160 176.715 176.600 -0.075 0.000 1.261 430 K CA 0.195 56.373 56.287 -0.183 0.000 1.193 430 K CB -0.106 32.271 32.500 -0.204 0.000 1.598 430 K HN 0.424 nan 8.250 nan 0.000 0.278 431 D N 1.916 122.305 120.400 -0.017 0.000 2.323 431 D HA -0.082 4.560 4.640 0.002 0.000 0.209 431 D C -0.254 175.989 176.300 -0.094 0.000 0.973 431 D CA 0.437 54.436 54.000 -0.002 0.000 0.874 431 D CB 0.286 41.089 40.800 0.004 0.000 0.930 431 D HN 0.544 nan 8.370 nan 0.000 0.521 432 E N 0.057 120.163 120.200 -0.157 0.000 2.476 432 E HA -0.208 4.144 4.350 0.002 0.000 0.251 432 E C -0.453 176.060 176.600 -0.144 0.000 1.130 432 E CA 0.267 56.576 56.400 -0.151 0.000 0.736 432 E CB -1.939 27.689 29.700 -0.120 0.000 1.298 432 E HN 0.449 nan 8.360 nan 0.000 0.400 433 N N 0.253 118.845 118.700 -0.180 0.000 2.483 433 N HA 0.429 5.170 4.740 0.002 0.000 0.285 433 N C -2.530 172.817 175.510 -0.271 0.000 1.210 433 N CA -1.824 51.070 53.050 -0.260 0.000 0.931 433 N CB 1.154 39.426 38.487 -0.357 0.000 1.220 433 N HN -0.157 nan 8.380 nan 0.000 0.542 434 P HA 0.029 nan 4.420 nan 0.000 0.271 434 P C -0.935 176.192 177.300 -0.287 0.000 1.233 434 P CA -0.192 62.727 63.100 -0.301 0.000 0.789 434 P CB 0.384 31.864 31.700 -0.367 0.000 0.951 435 K N 1.780 122.102 120.400 -0.130 0.000 2.414 435 K HA 0.205 4.526 4.320 0.002 0.000 0.272 435 K C -2.150 174.418 176.600 -0.054 0.000 0.993 435 K CA -1.274 54.968 56.287 -0.075 0.000 0.964 435 K CB -0.758 31.735 32.500 -0.012 0.000 0.925 435 K HN 0.301 nan 8.250 nan 0.000 0.487 436 P HA 0.080 nan 4.420 nan 0.000 0.274 436 P C -0.521 176.849 177.300 0.116 0.000 1.256 436 P CA -0.388 62.720 63.100 0.013 0.000 0.795 436 P CB 0.604 32.288 31.700 -0.026 0.000 1.038 437 L N 1.188 122.520 121.223 0.181 0.000 2.312 437 L HA 0.370 4.711 4.340 0.002 0.000 0.281 437 L C 0.529 177.472 176.870 0.121 0.000 1.070 437 L CA 0.015 54.956 54.840 0.169 0.000 0.805 437 L CB 0.688 42.880 42.059 0.221 0.000 1.174 437 L HN 0.366 nan 8.230 nan 0.000 0.434 438 D N 4.984 125.432 120.400 0.080 0.000 2.330 438 D HA 0.298 4.939 4.640 0.002 0.000 0.249 438 D C -2.431 173.889 176.300 0.034 0.000 1.306 438 D CA -1.215 52.815 54.000 0.050 0.000 0.956 438 D CB 1.637 42.458 40.800 0.035 0.000 1.261 438 D HN 0.207 nan 8.370 nan 0.000 0.544 439 P HA 0.225 nan 4.420 nan 0.000 0.274 439 P C -0.306 176.991 177.300 -0.005 0.000 1.256 439 P CA -0.324 62.785 63.100 0.015 0.000 0.795 439 P CB 0.761 32.470 31.700 0.016 0.000 1.038 440 T N 1.552 116.099 114.554 -0.012 0.000 2.727 440 T HA 0.221 4.572 4.350 0.002 0.000 0.298 440 T C 0.031 174.703 174.700 -0.047 0.000 0.942 440 T CA -0.134 61.952 62.100 -0.023 0.000 0.997 440 T CB 0.051 68.911 68.868 -0.014 0.000 0.917 440 T HN 0.291 nan 8.240 nan 0.000 0.487 441 E N 4.831 124.994 120.200 -0.061 0.000 2.366 441 E HA 0.287 4.639 4.350 0.002 0.000 0.266 441 E C -1.918 174.620 176.600 -0.103 0.000 1.051 441 E CA -1.663 54.678 56.400 -0.098 0.000 0.884 441 E CB 0.356 29.989 29.700 -0.110 0.000 1.006 441 E HN 0.334 nan 8.360 nan 0.000 0.417 442 P HA 0.160 nan 4.420 nan 0.000 0.277 442 P C -0.857 176.428 177.300 -0.025 0.000 1.276 442 P CA -0.354 62.628 63.100 -0.196 0.000 0.788 442 P CB 0.747 32.002 31.700 -0.742 0.000 1.114 443 K N -0.506 119.970 120.400 0.127 0.000 2.477 443 K HA 0.543 4.864 4.320 0.002 0.000 0.255 443 K C -0.718 176.063 176.600 0.301 0.000 0.952 443 K CA -0.866 55.527 56.287 0.177 0.000 0.826 443 K CB 2.454 35.019 32.500 0.108 0.000 1.331 443 K HN 0.386 nan 8.250 nan 0.000 0.437 444 V N -1.941 118.104 119.914 0.219 0.000 2.864 444 V HA 0.858 4.979 4.120 0.002 0.000 0.314 444 V C -0.655 175.492 176.094 0.088 0.000 1.073 444 V CA -0.822 61.582 62.300 0.173 0.000 0.956 444 V CB 2.012 33.853 31.823 0.030 0.000 1.023 444 V HN 0.497 nan 8.190 nan 0.000 0.435 445 V N 2.384 122.327 119.914 0.048 0.000 3.077 445 V HA 0.809 4.930 4.120 0.002 0.000 0.299 445 V C -0.156 175.830 176.094 -0.180 0.000 1.276 445 V CA 0.575 62.863 62.300 -0.020 0.000 0.993 445 V CB 2.716 34.571 31.823 0.053 0.000 1.076 445 V HN 1.563 nan 8.190 nan 0.000 0.434 446 T N 2.892 117.359 114.554 -0.144 0.000 2.940 446 T HA 0.824 5.175 4.350 0.002 0.000 0.288 446 T C -1.102 173.557 174.700 -0.069 0.000 1.033 446 T CA -0.424 61.559 62.100 -0.196 0.000 1.033 446 T CB 1.703 70.531 68.868 -0.067 0.000 1.079 446 T HN 0.516 nan 8.240 nan 0.000 0.496 447 Y N -0.594 119.710 120.300 0.007 0.000 2.630 447 Y HA 0.884 5.436 4.550 0.002 0.000 0.337 447 Y C 0.782 176.664 175.900 -0.030 0.000 1.051 447 Y CA -1.148 56.948 58.100 -0.006 0.000 1.121 447 Y CB 1.993 40.483 38.460 0.050 0.000 1.299 447 Y HN 1.247 nan 8.280 nan 0.000 0.498 448 G N 0.418 109.314 108.800 0.160 0.000 2.663 448 G HA2 0.604 4.565 3.960 0.002 0.000 0.299 448 G HA3 0.604 4.565 3.960 0.002 0.000 0.299 448 G C -2.005 173.007 174.900 0.186 0.000 1.372 448 G CA -0.933 44.230 45.100 0.105 0.000 0.781 448 G HN 0.429 nan 8.290 nan 0.000 0.491 449 K N -0.356 120.124 120.400 0.132 0.000 2.542 449 K HA 0.572 4.893 4.320 0.002 0.000 0.259 449 K C -1.133 175.163 176.600 -0.506 0.000 0.932 449 K CA -0.615 55.543 56.287 -0.214 0.000 0.820 449 K CB 1.916 34.211 32.500 -0.341 0.000 1.345 449 K HN 0.451 nan 8.250 nan 0.000 0.432 450 K N 2.485 122.367 120.400 -0.863 0.000 2.203 450 K HA 0.614 4.935 4.320 0.002 0.000 0.251 450 K C -0.988 174.894 176.600 -1.197 0.000 0.944 450 K CA -0.687 55.003 56.287 -0.995 0.000 0.829 450 K CB 1.163 32.878 32.500 -1.310 0.000 1.125 450 K HN 0.312 nan 8.250 nan 0.000 0.430 451 F N 0.096 119.677 119.950 -0.614 0.000 2.599 451 F HA 0.483 5.011 4.527 0.002 0.000 0.311 451 F C -0.618 174.872 175.800 -0.517 0.000 1.076 451 F CA -1.147 56.390 58.000 -0.772 0.000 0.937 451 F CB 1.837 39.854 39.000 -1.638 0.000 1.282 451 F HN 0.012 nan 8.300 nan 0.000 0.460 452 V N 1.944 121.790 119.914 -0.114 0.000 2.531 452 V HA 0.408 4.530 4.120 0.002 0.000 0.301 452 V C -0.656 175.497 176.094 0.099 0.000 1.034 452 V CA -1.022 61.281 62.300 0.005 0.000 0.865 452 V CB 1.831 33.660 31.823 0.009 0.000 0.995 452 V HN 0.561 nan 8.190 nan 0.000 0.424 453 K N 4.424 124.961 120.400 0.228 0.000 2.276 453 K HA 0.629 4.950 4.320 0.002 0.000 0.285 453 K C -0.573 176.081 176.600 0.091 0.000 1.062 453 K CA -0.152 56.269 56.287 0.224 0.000 0.918 453 K CB 0.970 33.663 32.500 0.321 0.000 1.055 453 K HN 0.660 nan 8.250 nan 0.000 0.477 454 V N 1.002 120.943 119.914 0.045 0.000 3.158 454 V HA 0.675 4.796 4.120 0.002 0.000 0.311 454 V C -0.511 175.551 176.094 -0.054 0.000 1.181 454 V CA -1.116 61.184 62.300 -0.001 0.000 1.054 454 V CB 1.794 33.631 31.823 0.022 0.000 1.085 454 V HN 0.887 nan 8.190 nan 0.000 0.446 455 N N -0.514 118.163 118.700 -0.040 0.000 2.681 455 N HA 0.410 5.151 4.740 0.002 0.000 0.311 455 N C 0.698 176.248 175.510 0.068 0.000 1.303 455 N CA 0.130 53.186 53.050 0.011 0.000 0.926 455 N CB -0.208 38.355 38.487 0.126 0.000 1.136 455 N HN 0.839 nan 8.380 nan 0.000 0.592 456 D N -1.367 119.097 120.400 0.107 0.000 2.350 456 D HA -0.045 4.597 4.640 0.002 0.000 0.216 456 D C 0.885 177.225 176.300 0.067 0.000 0.968 456 D CA 0.938 54.988 54.000 0.083 0.000 0.894 456 D CB -0.473 40.380 40.800 0.089 0.000 0.909 456 D HN 0.561 nan 8.370 nan 0.000 0.520 457 K N -0.442 120.001 120.400 0.071 0.000 2.399 457 K HA 0.147 4.468 4.320 0.002 0.000 0.204 457 K C -0.219 176.410 176.600 0.047 0.000 1.023 457 K CA 0.232 56.553 56.287 0.056 0.000 1.127 457 K CB 0.929 33.465 32.500 0.060 0.000 0.856 457 K HN 0.030 nan 8.250 nan 0.000 0.514 458 D N 0.738 121.165 120.400 0.044 0.000 3.077 458 D HA -0.148 4.493 4.640 0.002 0.000 0.212 458 D C -0.640 175.680 176.300 0.033 0.000 1.125 458 D CA 0.856 54.876 54.000 0.033 0.000 0.970 458 D CB -1.139 39.677 40.800 0.027 0.000 1.110 458 D HN 0.262 nan 8.370 nan 0.000 0.419 459 N N 1.031 119.758 118.700 0.044 0.000 2.513 459 N HA 0.140 4.881 4.740 0.002 0.000 0.268 459 N C 0.561 176.093 175.510 0.037 0.000 1.180 459 N CA 0.249 53.329 53.050 0.049 0.000 0.948 459 N CB 0.491 39.023 38.487 0.074 0.000 1.083 459 N HN 0.203 nan 8.380 nan 0.000 0.455 460 R N 1.483 122.008 120.500 0.040 0.000 2.390 460 R HA 0.427 4.769 4.340 0.002 0.000 0.291 460 R C -0.244 176.088 176.300 0.054 0.000 1.070 460 R CA -0.325 55.797 56.100 0.036 0.000 1.014 460 R CB 0.716 31.030 30.300 0.024 0.000 1.007 460 R HN 0.377 nan 8.270 nan 0.000 0.466 461 L N 2.250 123.496 121.223 0.038 0.000 2.341 461 L HA 0.586 4.927 4.340 0.002 0.000 0.278 461 L C -0.040 176.877 176.870 0.079 0.000 1.005 461 L CA -0.985 53.879 54.840 0.040 0.000 0.818 461 L CB 1.941 43.940 42.059 -0.100 0.000 1.259 461 L HN 0.660 nan 8.230 nan 0.000 0.418 462 A N 1.540 124.435 122.820 0.125 0.000 2.304 462 A HA 0.693 5.014 4.320 0.002 0.000 0.301 462 A C 0.949 178.580 177.584 0.079 0.000 1.132 462 A CA 0.392 52.487 52.037 0.097 0.000 0.819 462 A CB 0.955 20.007 19.000 0.087 0.000 1.094 462 A HN 1.104 nan 8.150 nan 0.000 0.492 463 G N -0.293 108.526 108.800 0.033 0.000 2.157 463 G HA2 0.181 4.142 3.960 0.002 0.000 0.248 463 G HA3 0.181 4.142 3.960 0.002 0.000 0.248 463 G C 0.526 175.387 174.900 -0.065 0.000 0.979 463 G CA 0.309 45.404 45.100 -0.009 0.000 0.650 463 G HN 2.094 nan 8.290 nan 0.000 0.529 464 A N -0.005 122.774 122.820 -0.068 0.000 2.401 464 A HA 0.645 4.966 4.320 0.002 0.000 0.259 464 A C 0.346 177.729 177.584 -0.335 0.000 1.103 464 A CA 0.287 52.206 52.037 -0.197 0.000 0.789 464 A CB 0.377 19.331 19.000 -0.075 0.000 1.035 464 A HN 0.491 nan 8.150 nan 0.000 0.491 465 E N 0.506 120.366 120.200 -0.566 0.000 2.238 465 E HA 0.642 4.993 4.350 0.002 0.000 0.267 465 E C -1.666 174.464 176.600 -0.783 0.000 0.887 465 E CA -0.174 55.943 56.400 -0.472 0.000 0.769 465 E CB 1.916 31.452 29.700 -0.272 0.000 1.187 465 E HN 0.550 nan 8.360 nan 0.000 0.416 466 F N 0.516 120.320 119.950 -0.244 0.000 2.599 466 F HA 0.445 4.973 4.527 0.002 0.000 0.311 466 F C -0.134 175.629 175.800 -0.062 0.000 1.076 466 F CA -1.072 56.825 58.000 -0.171 0.000 0.937 466 F CB 1.636 40.465 39.000 -0.284 0.000 1.282 466 F HN 0.235 nan 8.300 nan 0.000 0.460 467 V N -0.417 119.626 119.914 0.214 0.000 3.158 467 V HA 0.714 4.835 4.120 0.002 0.000 0.315 467 V C -0.775 175.505 176.094 0.310 0.000 1.148 467 V CA -1.057 61.374 62.300 0.219 0.000 1.042 467 V CB 2.283 34.213 31.823 0.178 0.000 1.101 467 V HN 0.653 nan 8.190 nan 0.000 0.448 468 I N 1.704 122.470 120.570 0.327 0.000 2.406 468 I HA 0.777 4.948 4.170 0.002 0.000 0.290 468 I C 0.281 176.681 176.117 0.472 0.000 0.999 468 I CA -0.560 60.972 61.300 0.387 0.000 1.124 468 I CB 1.634 39.812 38.000 0.296 0.000 1.289 468 I HN 0.996 nan 8.210 nan 0.000 0.441 469 A N 4.135 127.205 122.820 0.417 0.000 2.330 469 A HA 0.532 4.853 4.320 0.002 0.000 0.329 469 A C 0.194 177.905 177.584 0.211 0.000 1.135 469 A CA -0.690 51.470 52.037 0.205 0.000 0.817 469 A CB 0.817 19.791 19.000 -0.043 0.000 1.269 469 A HN 0.784 nan 8.150 nan 0.000 0.469 470 N N -0.167 118.437 118.700 -0.160 0.000 2.268 470 N HA 0.439 5.180 4.740 0.002 0.000 0.204 470 N C -0.236 175.152 175.510 -0.202 0.000 1.124 470 N CA 0.568 53.405 53.050 -0.356 0.000 0.838 470 N CB 0.486 38.259 38.487 -1.189 0.000 0.994 470 N HN 0.847 nan 8.380 nan 0.000 0.489 471 A N 0.107 122.825 122.820 -0.171 0.000 2.609 471 A HA 0.429 4.750 4.320 0.002 0.000 0.291 471 A C -0.263 176.825 177.584 -0.827 0.000 1.096 471 A CA -0.351 51.465 52.037 -0.368 0.000 0.684 471 A CB 0.745 19.560 19.000 -0.307 0.000 1.282 471 A HN 0.133 nan 8.150 nan 0.000 0.412 472 D N 0.359 120.097 120.400 -1.103 0.000 2.277 472 D HA -0.039 4.602 4.640 0.002 0.000 0.208 472 D C 0.201 176.230 176.300 -0.451 0.000 0.962 472 D CA 1.170 54.501 54.000 -1.117 0.000 0.865 472 D CB -0.076 40.260 40.800 -0.773 0.000 0.939 472 D HN 0.604 nan 8.370 nan 0.000 0.510 473 N N -0.966 117.540 118.700 -0.324 0.000 2.494 473 N HA 0.376 5.118 4.740 0.002 0.000 0.270 473 N C 0.219 175.634 175.510 -0.158 0.000 1.285 473 N CA -0.032 52.913 53.050 -0.174 0.000 0.812 473 N CB 2.165 40.582 38.487 -0.116 0.000 1.557 473 N HN 0.110 nan 8.380 nan 0.000 0.487 474 A N 0.485 123.250 122.820 -0.092 0.000 5.584 474 A HA 0.102 4.423 4.320 0.002 0.000 0.303 474 A C 1.080 178.560 177.584 -0.174 0.000 1.923 474 A CA 2.738 54.727 52.037 -0.081 0.000 0.717 474 A CB -2.454 16.504 19.000 -0.069 0.000 1.281 474 A HN 2.587 nan 8.150 nan 0.000 0.379 475 G N -2.745 105.956 108.800 -0.165 0.000 2.598 475 G HA2 0.213 4.175 3.960 0.002 0.000 0.244 475 G HA3 0.213 4.175 3.960 0.002 0.000 0.244 475 G C -0.376 174.370 174.900 -0.256 0.000 1.302 475 G CA 1.365 46.329 45.100 -0.225 0.000 0.903 475 G HN 2.016 nan 8.290 nan 0.000 0.575 476 Q N -1.437 118.182 119.800 -0.302 0.000 2.496 476 Q HA 0.781 5.122 4.340 0.002 0.000 0.286 476 Q C -1.137 174.772 176.000 -0.152 0.000 1.103 476 Q CA -0.612 55.107 55.803 -0.140 0.000 0.813 476 Q CB 1.729 30.548 28.738 0.135 0.000 1.444 476 Q HN 0.624 nan 8.270 nan 0.000 0.443 477 Y N -0.240 120.307 120.300 0.411 0.000 2.468 477 Y HA 0.508 5.059 4.550 0.002 0.000 0.342 477 Y C -0.695 175.380 175.900 0.292 0.000 1.021 477 Y CA -1.227 57.107 58.100 0.390 0.000 1.079 477 Y CB 1.171 39.751 38.460 0.201 0.000 1.226 477 Y HN 0.460 nan 8.280 nan 0.000 0.460 478 L N 3.052 124.380 121.223 0.175 0.000 2.418 478 L HA 0.614 4.956 4.340 0.002 0.000 0.274 478 L C -0.242 176.537 176.870 -0.153 0.000 1.135 478 L CA 0.237 54.813 54.840 -0.439 0.000 0.870 478 L CB -0.481 41.198 42.059 -0.633 0.000 1.154 478 L HN 0.727 nan 8.230 nan 0.000 0.462 479 A N 5.913 128.655 122.820 -0.131 0.000 2.413 479 A HA 0.764 5.085 4.320 0.002 0.000 0.307 479 A C -0.713 176.949 177.584 0.130 0.000 1.087 479 A CA -0.952 51.103 52.037 0.031 0.000 0.750 479 A CB 1.087 20.118 19.000 0.051 0.000 1.296 479 A HN 0.801 nan 8.150 nan 0.000 0.423 480 R N 0.849 121.430 120.500 0.135 0.000 2.594 480 R HA 0.362 4.703 4.340 0.002 0.000 0.272 480 R C -0.328 175.978 176.300 0.010 0.000 1.074 480 R CA -0.406 55.730 56.100 0.059 0.000 1.105 480 R CB 0.537 30.832 30.300 -0.008 0.000 1.008 480 R HN 0.554 nan 8.270 nan 0.000 0.472 481 K N 2.278 122.657 120.400 -0.035 0.000 2.363 481 K HA 0.108 4.429 4.320 0.002 0.000 0.289 481 K C 0.887 177.471 176.600 -0.026 0.000 1.063 481 K CA 0.351 56.623 56.287 -0.025 0.000 0.967 481 K CB 0.894 33.370 32.500 -0.039 0.000 0.987 481 K HN 0.762 nan 8.250 nan 0.000 0.473 482 A N 4.116 126.932 122.820 -0.007 0.000 1.940 482 A HA -0.191 4.130 4.320 0.002 0.000 0.219 482 A C 1.368 178.944 177.584 -0.013 0.000 1.176 482 A CA 1.958 53.991 52.037 -0.006 0.000 0.631 482 A CB -0.422 18.581 19.000 0.004 0.000 0.814 482 A HN 0.978 nan 8.150 nan 0.000 0.446 483 D N -1.421 118.971 120.400 -0.014 0.000 2.363 483 D HA -0.040 4.602 4.640 0.002 0.000 0.226 483 D C 0.787 177.071 176.300 -0.026 0.000 1.020 483 D CA 0.517 54.508 54.000 -0.016 0.000 0.892 483 D CB -0.051 40.742 40.800 -0.012 0.000 0.900 483 D HN 0.230 nan 8.370 nan 0.000 0.531 484 K N 0.380 120.758 120.400 -0.037 0.000 2.387 484 K HA 0.230 4.551 4.320 0.002 0.000 0.203 484 K C -0.207 176.359 176.600 -0.057 0.000 1.030 484 K CA -0.203 56.053 56.287 -0.051 0.000 1.099 484 K CB 2.005 34.463 32.500 -0.071 0.000 0.863 484 K HN 0.063 nan 8.250 nan 0.000 0.529 485 V N 1.588 121.475 119.914 -0.044 0.000 2.604 485 V HA 0.272 4.393 4.120 0.002 0.000 0.305 485 V C 0.342 176.420 176.094 -0.027 0.000 1.043 485 V CA -1.174 61.101 62.300 -0.042 0.000 0.888 485 V CB 1.870 33.668 31.823 -0.041 0.000 0.995 485 V HN 0.218 nan 8.190 nan 0.000 0.429 486 S N 2.651 118.337 115.700 -0.024 0.000 2.614 486 S HA 0.208 4.680 4.470 0.002 0.000 0.265 486 S C 0.911 175.505 174.600 -0.010 0.000 1.303 486 S CA 0.048 58.238 58.200 -0.016 0.000 1.000 486 S CB 1.434 64.625 63.200 -0.015 0.000 0.935 486 S HN 0.718 nan 8.310 nan 0.000 0.551 487 Q N 0.866 120.663 119.800 -0.005 0.000 2.096 487 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 487 Q C 1.642 177.643 176.000 0.001 0.000 0.982 487 Q CA 2.347 58.149 55.803 -0.001 0.000 0.850 487 Q CB -0.581 28.157 28.738 0.000 0.000 0.901 487 Q HN 0.890 nan 8.270 nan 0.000 0.422 488 E N 0.192 120.392 120.200 -0.000 0.000 2.106 488 E HA -0.156 4.196 4.350 0.002 0.000 0.192 488 E C 1.890 178.491 176.600 0.002 0.000 0.984 488 E CA 1.442 57.843 56.400 0.002 0.000 0.806 488 E CB -0.056 29.645 29.700 0.001 0.000 0.750 488 E HN 0.524 nan 8.360 nan 0.000 0.458 489 E N 0.576 120.773 120.200 -0.005 0.000 2.072 489 E HA -0.141 4.210 4.350 0.002 0.000 0.191 489 E C 1.881 178.480 176.600 -0.002 0.000 0.985 489 E CA 0.961 57.355 56.400 -0.010 0.000 0.801 489 E CB -0.007 29.680 29.700 -0.023 0.000 0.750 489 E HN 0.143 nan 8.360 nan 0.000 0.452 490 K N 0.283 120.684 120.400 0.001 0.000 2.057 490 K HA -0.219 4.102 4.320 0.002 0.000 0.207 490 K C 2.658 179.272 176.600 0.023 0.000 1.049 490 K CA 1.723 58.017 56.287 0.011 0.000 0.931 490 K CB -0.317 32.188 32.500 0.009 0.000 0.714 490 K HN 0.127 nan 8.250 nan 0.000 0.440 491 Q N 1.204 121.015 119.800 0.019 0.000 2.124 491 Q HA -0.126 4.215 4.340 0.002 0.000 0.202 491 Q C 2.075 178.095 176.000 0.034 0.000 0.977 491 Q CA 1.788 57.605 55.803 0.024 0.000 0.850 491 Q CB -0.837 27.911 28.738 0.017 0.000 0.901 491 Q HN 0.285 nan 8.270 nan 0.000 0.429 492 L N 0.121 121.362 121.223 0.030 0.000 2.093 492 L HA -0.073 4.268 4.340 0.002 0.000 0.208 492 L C 2.547 179.459 176.870 0.070 0.000 1.085 492 L CA 1.542 56.406 54.840 0.040 0.000 0.755 492 L CB -0.301 41.773 42.059 0.024 0.000 0.904 492 L HN 0.309 nan 8.230 nan 0.000 0.435 493 V N -1.358 118.596 119.914 0.068 0.000 2.332 493 V HA -0.294 3.828 4.120 0.002 0.000 0.248 493 V C 2.446 178.658 176.094 0.197 0.000 1.055 493 V CA 1.730 64.107 62.300 0.129 0.000 1.038 493 V CB -0.527 31.348 31.823 0.087 0.000 0.651 493 V HN 0.322 nan 8.190 nan 0.000 0.450 494 V N 0.796 120.778 119.914 0.112 0.000 2.307 494 V HA -0.250 3.872 4.120 0.002 0.000 0.245 494 V C 2.835 178.966 176.094 0.062 0.000 1.045 494 V CA 2.578 64.925 62.300 0.079 0.000 1.024 494 V CB -1.169 30.681 31.823 0.046 0.000 0.651 494 V HN 0.833 nan 8.190 nan 0.000 0.449 495 T N -1.074 113.516 114.554 0.059 0.000 2.821 495 T HA -0.207 4.144 4.350 0.002 0.000 0.267 495 T C 1.902 176.635 174.700 0.055 0.000 1.046 495 T CA 2.042 64.168 62.100 0.044 0.000 1.139 495 T CB -0.856 68.034 68.868 0.037 0.000 0.871 495 T HN 0.627 nan 8.240 nan 0.000 0.454 496 T N -0.338 114.276 114.554 0.101 0.000 2.867 496 T HA 0.038 4.389 4.350 0.002 0.000 0.268 496 T C 1.949 176.702 174.700 0.089 0.000 1.057 496 T CA 1.280 63.459 62.100 0.131 0.000 1.136 496 T CB -0.361 68.629 68.868 0.204 0.000 0.874 496 T HN 0.397 nan 8.240 nan 0.000 0.466 497 K N 1.699 122.132 120.400 0.056 0.000 2.057 497 K HA -0.100 4.221 4.320 0.002 0.000 0.207 497 K C 1.850 178.361 176.600 -0.149 0.000 1.049 497 K CA 1.602 57.745 56.287 -0.240 0.000 0.931 497 K CB -0.701 31.654 32.500 -0.240 0.000 0.714 497 K HN 0.264 nan 8.250 nan 0.000 0.440 498 D N 0.100 120.465 120.400 -0.059 0.000 2.117 498 D HA -0.130 4.511 4.640 0.002 0.000 0.197 498 D C 1.744 178.023 176.300 -0.036 0.000 0.987 498 D CA 1.641 55.615 54.000 -0.044 0.000 0.829 498 D CB -0.372 40.418 40.800 -0.017 0.000 0.961 498 D HN 0.350 nan 8.370 nan 0.000 0.460 499 A N 0.611 123.420 122.820 -0.018 0.000 1.930 499 A HA -0.119 4.203 4.320 0.002 0.000 0.217 499 A C 2.125 179.698 177.584 -0.019 0.000 1.175 499 A CA 0.867 52.900 52.037 -0.007 0.000 0.627 499 A CB -0.594 18.414 19.000 0.013 0.000 0.815 499 A HN 0.236 nan 8.150 nan 0.000 0.443 500 L N 0.204 121.399 121.223 -0.046 0.000 2.046 500 L HA -0.145 4.196 4.340 0.002 0.000 0.208 500 L C 1.567 178.396 176.870 -0.068 0.000 1.077 500 L CA 2.479 57.280 54.840 -0.065 0.000 0.747 500 L CB -0.771 41.206 42.059 -0.137 0.000 0.896 500 L HN 0.314 nan 8.230 nan 0.000 0.432 501 D N -0.371 119.975 120.400 -0.089 0.000 2.123 501 D HA -0.191 4.450 4.640 0.002 0.000 0.196 501 D C 2.326 178.608 176.300 -0.029 0.000 0.992 501 D CA 1.290 55.251 54.000 -0.066 0.000 0.833 501 D CB -0.115 40.642 40.800 -0.073 0.000 0.954 501 D HN 0.386 nan 8.370 nan 0.000 0.455 502 R N 0.348 120.835 120.500 -0.020 0.000 2.092 502 R HA 0.023 4.364 4.340 0.002 0.000 0.231 502 R C 2.248 178.556 176.300 0.014 0.000 1.119 502 R CA 1.123 57.221 56.100 -0.003 0.000 0.970 502 R CB -0.215 30.085 30.300 -0.001 0.000 0.864 502 R HN 0.113 nan 8.270 nan 0.000 0.440 503 A N 0.671 123.498 122.820 0.012 0.000 1.898 503 A HA -0.083 4.239 4.320 0.002 0.000 0.216 503 A C 2.333 179.955 177.584 0.063 0.000 1.181 503 A CA 1.111 53.166 52.037 0.029 0.000 0.620 503 A CB -0.429 18.576 19.000 0.008 0.000 0.819 503 A HN 0.097 nan 8.150 nan 0.000 0.442 504 V N -0.058 119.884 119.914 0.047 0.000 2.343 504 V HA -0.250 3.871 4.120 0.002 0.000 0.247 504 V C 3.047 179.208 176.094 0.112 0.000 1.051 504 V CA 1.891 64.248 62.300 0.094 0.000 1.036 504 V CB -1.167 30.680 31.823 0.041 0.000 0.654 504 V HN 0.612 nan 8.190 nan 0.000 0.451 505 A N -0.012 122.842 122.820 0.056 0.000 1.902 505 A HA -0.123 4.199 4.320 0.002 0.000 0.217 505 A C 2.407 180.019 177.584 0.045 0.000 1.181 505 A CA 2.122 54.181 52.037 0.037 0.000 0.623 505 A CB -0.757 18.252 19.000 0.015 0.000 0.818 505 A HN 0.571 nan 8.150 nan 0.000 0.443 506 A N -1.720 121.137 122.820 0.062 0.000 1.930 506 A HA -0.032 4.289 4.320 0.002 0.000 0.217 506 A C 2.126 179.767 177.584 0.094 0.000 1.175 506 A CA 1.595 53.669 52.037 0.062 0.000 0.627 506 A CB -0.716 18.320 19.000 0.059 0.000 0.815 506 A HN 0.733 nan 8.150 nan 0.000 0.443 507 Y N 1.477 121.778 120.300 0.003 0.000 2.163 507 Y HA -0.171 4.381 4.550 0.002 0.000 0.288 507 Y C 1.953 177.859 175.900 0.010 0.000 1.136 507 Y CA 1.955 60.059 58.100 0.007 0.000 1.147 507 Y CB -0.395 38.070 38.460 0.008 0.000 0.987 507 Y HN 0.301 nan 8.280 nan 0.000 0.509 508 N N 0.573 119.214 118.700 -0.099 0.000 2.430 508 N HA -0.139 4.602 4.740 0.002 0.000 0.186 508 N C 1.680 177.101 175.510 -0.148 0.000 1.032 508 N CA 1.168 54.111 53.050 -0.178 0.000 0.893 508 N CB -0.486 37.981 38.487 -0.032 0.000 0.957 508 N HN 0.556 nan 8.380 nan 0.000 0.442 509 A N 0.213 122.978 122.820 -0.093 0.000 2.123 509 A HA 0.316 4.637 4.320 0.002 0.000 0.214 509 A C 1.230 178.765 177.584 -0.081 0.000 1.152 509 A CA 0.388 52.386 52.037 -0.065 0.000 0.728 509 A CB -0.554 18.430 19.000 -0.027 0.000 0.814 509 A HN 0.214 nan 8.150 nan 0.000 0.464 510 L N -0.636 120.513 121.223 -0.123 0.000 2.395 510 L HA 0.740 5.081 4.340 0.002 0.000 0.269 510 L C 0.849 177.643 176.870 -0.126 0.000 1.133 510 L CA 0.035 54.813 54.840 -0.103 0.000 0.812 510 L CB -1.328 40.683 42.059 -0.080 0.000 1.125 510 L HN 0.643 nan 8.230 nan 0.000 0.452 511 T N 0.464 114.974 114.554 -0.073 0.000 2.828 511 T HA 0.556 4.907 4.350 0.002 0.000 0.290 511 T C 1.653 176.318 174.700 -0.058 0.000 1.019 511 T CA 0.409 62.472 62.100 -0.061 0.000 1.031 511 T CB 0.110 68.958 68.868 -0.034 0.000 1.001 511 T HN 2.004 nan 8.240 nan 0.000 0.531 512 A N 1.042 123.836 122.820 -0.044 0.000 1.927 512 A HA 0.267 4.588 4.320 0.002 0.000 0.220 512 A C 1.970 179.555 177.584 0.001 0.000 1.185 512 A CA 2.599 54.624 52.037 -0.020 0.000 0.639 512 A CB -1.639 17.357 19.000 -0.006 0.000 0.820 512 A HN 1.436 nan 8.150 nan 0.000 0.451 521 E N 0.772 120.942 120.200 -0.050 0.000 2.338 521 E HA 0.010 4.361 4.350 0.002 0.000 0.197 521 E C 2.185 178.753 176.600 -0.053 0.000 1.007 521 E CA 2.218 58.584 56.400 -0.057 0.000 0.849 521 E CB -0.856 28.830 29.700 -0.023 0.000 0.774 521 E HN 1.357 nan 8.360 nan 0.000 0.506 522 K N 0.361 120.738 120.400 -0.039 0.000 2.097 522 K HA 0.078 4.399 4.320 0.002 0.000 0.206 522 K C 2.511 179.083 176.600 -0.046 0.000 1.049 522 K CA 1.264 57.538 56.287 -0.022 0.000 0.933 522 K CB -1.037 31.467 32.500 0.007 0.000 0.717 522 K HN 0.365 nan 8.250 nan 0.000 0.442 523 V N 2.206 122.055 119.914 -0.109 0.000 2.295 523 V HA -0.257 3.865 4.120 0.002 0.000 0.246 523 V C 2.082 178.120 176.094 -0.094 0.000 1.049 523 V CA 2.095 64.315 62.300 -0.133 0.000 1.024 523 V CB -0.492 31.149 31.823 -0.304 0.000 0.648 523 V HN 0.578 nan 8.190 nan 0.000 0.447 524 D N -0.064 120.271 120.400 -0.109 0.000 2.123 524 D HA -0.139 4.502 4.640 0.002 0.000 0.196 524 D C 2.286 178.575 176.300 -0.019 0.000 0.992 524 D CA 1.078 55.039 54.000 -0.065 0.000 0.833 524 D CB -0.226 40.530 40.800 -0.074 0.000 0.954 524 D HN 0.312 nan 8.370 nan 0.000 0.455 525 K N 0.625 121.016 120.400 -0.016 0.000 2.026 525 K HA -0.015 4.306 4.320 0.002 0.000 0.208 525 K C 2.102 178.718 176.600 0.026 0.000 1.048 525 K CA 0.983 57.275 56.287 0.007 0.000 0.929 525 K CB -0.406 32.097 32.500 0.005 0.000 0.713 525 K HN 0.070 nan 8.250 nan 0.000 0.439 526 A N 1.598 124.430 122.820 0.020 0.000 1.933 526 A HA -0.196 4.125 4.320 0.002 0.000 0.218 526 A C 2.210 179.841 177.584 0.078 0.000 1.175 526 A CA 1.375 53.435 52.037 0.039 0.000 0.628 526 A CB -0.392 18.618 19.000 0.016 0.000 0.814 526 A HN 0.298 nan 8.150 nan 0.000 0.444 527 Q N -0.283 119.557 119.800 0.068 0.000 2.119 527 Q HA -0.105 4.236 4.340 0.002 0.000 0.201 527 Q C 2.220 178.316 176.000 0.160 0.000 0.972 527 Q CA 1.578 57.458 55.803 0.128 0.000 0.847 527 Q CB -0.336 28.456 28.738 0.088 0.000 0.903 527 Q HN 0.573 nan 8.270 nan 0.000 0.433 528 A N 0.702 123.581 122.820 0.099 0.000 1.930 528 A HA -0.055 4.266 4.320 0.002 0.000 0.217 528 A C 2.291 179.925 177.584 0.084 0.000 1.175 528 A CA 1.709 53.798 52.037 0.086 0.000 0.627 528 A CB -0.709 18.325 19.000 0.057 0.000 0.815 528 A HN 0.480 nan 8.150 nan 0.000 0.443 529 A N -1.310 121.563 122.820 0.089 0.000 1.902 529 A HA -0.100 4.222 4.320 0.002 0.000 0.217 529 A C 2.151 179.800 177.584 0.109 0.000 1.181 529 A CA 1.678 53.765 52.037 0.083 0.000 0.623 529 A CB -0.831 18.215 19.000 0.078 0.000 0.818 529 A HN 0.747 nan 8.150 nan 0.000 0.443 530 Y N 1.298 121.617 120.300 0.032 0.000 2.145 530 Y HA -0.251 4.300 4.550 0.002 0.000 0.286 530 Y C 2.188 178.117 175.900 0.050 0.000 1.145 530 Y CA 2.066 60.187 58.100 0.036 0.000 1.148 530 Y CB -0.671 37.809 38.460 0.033 0.000 0.981 530 Y HN 0.441 nan 8.280 nan 0.000 0.507 531 N N 0.320 118.986 118.700 -0.056 0.000 2.094 531 N HA -0.225 4.517 4.740 0.002 0.000 0.191 531 N C 1.904 177.354 175.510 -0.100 0.000 1.023 531 N CA 1.967 54.955 53.050 -0.103 0.000 0.857 531 N CB -0.597 37.931 38.487 0.068 0.000 1.013 531 N HN 0.485 nan 8.380 nan 0.000 0.426 532 A N 0.080 122.877 122.820 -0.038 0.000 1.902 532 A HA 0.069 4.391 4.320 0.002 0.000 0.217 532 A C 2.339 179.888 177.584 -0.059 0.000 1.181 532 A CA 1.826 53.847 52.037 -0.026 0.000 0.623 532 A CB -1.224 17.779 19.000 0.005 0.000 0.818 532 A HN 0.466 nan 8.150 nan 0.000 0.443 533 A N -0.626 122.146 122.820 -0.081 0.000 1.930 533 A HA 0.030 4.352 4.320 0.002 0.000 0.217 533 A C 2.218 179.722 177.584 -0.133 0.000 1.175 533 A CA 1.684 53.672 52.037 -0.081 0.000 0.627 533 A CB -0.851 18.125 19.000 -0.039 0.000 0.815 533 A HN 0.360 nan 8.150 nan 0.000 0.443 534 V N 0.210 119.972 119.914 -0.255 0.000 2.295 534 V HA -0.271 3.850 4.120 0.002 0.000 0.246 534 V C 2.418 178.447 176.094 -0.108 0.000 1.049 534 V CA 2.077 64.238 62.300 -0.231 0.000 1.024 534 V CB -0.645 30.948 31.823 -0.383 0.000 0.648 534 V HN 0.581 nan 8.190 nan 0.000 0.447 535 I N 0.408 120.927 120.570 -0.085 0.000 2.226 535 I HA -0.239 3.932 4.170 0.002 0.000 0.245 535 I C 2.615 178.691 176.117 -0.068 0.000 1.100 535 I CA 1.525 62.796 61.300 -0.048 0.000 1.374 535 I CB -0.547 37.438 38.000 -0.026 0.000 1.057 535 I HN 0.289 nan 8.210 nan 0.000 0.413 536 A N 0.483 123.265 122.820 -0.064 0.000 1.969 536 A HA -0.067 4.254 4.320 0.002 0.000 0.218 536 A C 2.439 179.980 177.584 -0.071 0.000 1.169 536 A CA 1.698 53.700 52.037 -0.059 0.000 0.635 536 A CB -0.609 18.366 19.000 -0.041 0.000 0.810 536 A HN 0.435 nan 8.150 nan 0.000 0.445 537 A N -0.334 122.441 122.820 -0.075 0.000 2.072 537 A HA 0.038 4.359 4.320 0.002 0.000 0.216 537 A C 0.856 178.373 177.584 -0.113 0.000 1.156 537 A CA 0.378 52.370 52.037 -0.075 0.000 0.701 537 A CB -0.289 18.680 19.000 -0.052 0.000 0.816 537 A HN 0.403 nan 8.150 nan 0.000 0.458 538 N N 1.984 120.597 118.700 -0.145 0.000 3.193 538 N HA 0.045 4.786 4.740 0.002 0.000 0.312 538 N C 0.188 175.450 175.510 -0.412 0.000 1.261 538 N CA -0.039 52.836 53.050 -0.292 0.000 1.208 538 N CB -0.027 38.320 38.487 -0.232 0.000 1.471 538 N HN 0.359 nan 8.380 nan 0.000 0.548 539 N N 0.350 118.871 118.700 -0.299 0.000 2.331 539 N HA -0.014 4.727 4.740 0.002 0.000 0.180 539 N C 0.213 175.529 175.510 -0.322 0.000 1.019 539 N CA 0.475 53.373 53.050 -0.255 0.000 0.881 539 N CB 0.420 38.813 38.487 -0.156 0.000 0.972 539 N HN 0.372 nan 8.380 nan 0.000 0.435 540 A N -0.211 122.358 122.820 -0.418 0.000 2.604 540 A HA 0.628 4.949 4.320 0.002 0.000 0.295 540 A C -1.694 175.626 177.584 -0.441 0.000 1.067 540 A CA -0.632 51.179 52.037 -0.378 0.000 0.683 540 A CB 0.736 19.629 19.000 -0.177 0.000 1.281 540 A HN -0.048 nan 8.150 nan 0.000 0.407 541 F N 0.757 120.635 119.950 -0.119 0.000 2.492 541 F HA 0.693 5.221 4.527 0.002 0.000 0.327 541 F C 0.598 176.273 175.800 -0.209 0.000 1.079 541 F CA -0.307 57.574 58.000 -0.198 0.000 0.967 541 F CB 2.207 41.041 39.000 -0.276 0.000 1.169 541 F HN 0.785 nan 8.300 nan 0.000 0.472 542 E N 0.279 120.457 120.200 -0.037 0.000 2.433 542 E HA 0.440 4.792 4.350 0.002 0.000 0.278 542 E C -2.190 174.271 176.600 -0.232 0.000 0.976 542 E CA -1.044 55.295 56.400 -0.100 0.000 0.793 542 E CB 1.571 31.284 29.700 0.022 0.000 1.311 542 E HN 0.499 nan 8.360 nan 0.000 0.460 543 W N 1.776 123.129 121.300 0.088 0.000 2.361 543 W HA 0.482 5.143 4.660 0.002 0.000 0.309 543 W C -0.372 176.197 176.519 0.084 0.000 1.122 543 W CA -0.617 56.774 57.345 0.077 0.000 1.208 543 W CB 1.892 31.382 29.460 0.050 0.000 1.246 543 W HN 0.461 nan 8.180 nan 0.000 0.490 544 V N 0.760 120.879 119.914 0.340 0.000 2.680 544 V HA 0.788 4.910 4.120 0.002 0.000 0.309 544 V C 0.396 176.674 176.094 0.306 0.000 1.052 544 V CA -0.728 61.726 62.300 0.256 0.000 0.908 544 V CB 1.442 33.377 31.823 0.186 0.000 1.001 544 V HN 0.736 nan 8.190 nan 0.000 0.431 545 A N 2.076 125.031 122.820 0.225 0.000 2.014 545 A HA 0.037 4.358 4.320 0.002 0.000 0.218 545 A C 1.064 178.823 177.584 0.292 0.000 1.163 545 A CA 1.436 53.609 52.037 0.226 0.000 0.652 545 A CB -0.444 18.637 19.000 0.134 0.000 0.808 545 A HN 0.998 nan 8.150 nan 0.000 0.449 546 D N -0.027 120.493 120.400 0.201 0.000 2.380 546 D HA 0.201 4.842 4.640 0.002 0.000 0.230 546 D C 1.177 177.471 176.300 -0.009 0.000 1.154 546 D CA -0.295 53.763 54.000 0.098 0.000 0.859 546 D CB 0.893 41.726 40.800 0.055 0.000 1.045 546 D HN 0.452 nan 8.370 nan 0.000 0.495 547 K N 2.199 122.442 120.400 -0.262 0.000 2.362 547 K HA -0.088 4.233 4.320 0.002 0.000 0.200 547 K C 0.183 176.611 176.600 -0.285 0.000 1.046 547 K CA 0.812 56.704 56.287 -0.658 0.000 0.952 547 K CB 0.317 32.075 32.500 -1.235 0.000 0.753 547 K HN 0.172 nan 8.250 nan 0.000 0.466 548 D N 1.226 121.535 120.400 -0.152 0.000 2.340 548 D HA -0.045 4.596 4.640 0.002 0.000 0.220 548 D C -0.053 176.221 176.300 -0.043 0.000 1.039 548 D CA 0.104 54.052 54.000 -0.086 0.000 0.866 548 D CB -0.189 40.574 40.800 -0.061 0.000 0.913 548 D HN 0.248 nan 8.370 nan 0.000 0.523 549 N N 2.149 120.833 118.700 -0.026 0.000 2.357 549 N HA -0.118 4.623 4.740 0.002 0.000 0.257 549 N C 1.212 176.726 175.510 0.007 0.000 1.250 549 N CA 0.338 53.391 53.050 0.006 0.000 0.862 549 N CB 0.895 39.403 38.487 0.034 0.000 1.066 549 N HN 0.249 nan 8.380 nan 0.000 0.468 550 E N 2.525 122.732 120.200 0.011 0.000 2.333 550 E HA -0.170 4.182 4.350 0.002 0.000 0.198 550 E C 0.142 176.758 176.600 0.027 0.000 1.007 550 E CA 0.953 57.362 56.400 0.015 0.000 0.845 550 E CB -0.032 29.676 29.700 0.014 0.000 0.766 550 E HN 0.513 nan 8.360 nan 0.000 0.507 551 N N 0.932 119.650 118.700 0.031 0.000 2.280 551 N HA 0.062 4.803 4.740 0.002 0.000 0.192 551 N C -0.224 175.317 175.510 0.053 0.000 1.109 551 N CA 0.049 53.122 53.050 0.039 0.000 0.855 551 N CB 0.909 39.417 38.487 0.034 0.000 0.974 551 N HN 0.005 nan 8.380 nan 0.000 0.482 552 V N 2.200 122.144 119.914 0.049 0.000 2.599 552 V HA -0.020 4.102 4.120 0.002 0.000 0.300 552 V C 0.757 176.893 176.094 0.069 0.000 1.034 552 V CA -0.156 62.179 62.300 0.059 0.000 1.115 552 V CB 1.137 32.981 31.823 0.035 0.000 0.934 552 V HN -0.100 nan 8.190 nan 0.000 0.485 553 V N 5.961 125.920 119.914 0.075 0.000 2.521 553 V HA 0.145 4.267 4.120 0.002 0.000 0.286 553 V C 0.330 176.488 176.094 0.106 0.000 1.034 553 V CA -0.018 62.336 62.300 0.091 0.000 1.045 553 V CB 0.686 32.551 31.823 0.070 0.000 0.974 553 V HN 0.860 nan 8.190 nan 0.000 0.480 554 K N 5.807 126.294 120.400 0.145 0.000 2.394 554 K HA 0.598 4.920 4.320 0.002 0.000 0.260 554 K C -1.057 175.680 176.600 0.229 0.000 0.967 554 K CA -0.590 55.790 56.287 0.154 0.000 0.855 554 K CB 0.990 33.562 32.500 0.121 0.000 1.101 554 K HN 0.618 nan 8.250 nan 0.000 0.433 555 L N 3.979 125.303 121.223 0.168 0.000 2.343 555 L HA 0.586 4.927 4.340 0.002 0.000 0.275 555 L C -0.636 176.268 176.870 0.056 0.000 1.056 555 L CA -1.267 53.683 54.840 0.183 0.000 0.804 555 L CB 1.704 43.877 42.059 0.190 0.000 1.203 555 L HN 0.314 nan 8.230 nan 0.000 0.440 556 V N 0.593 120.570 119.914 0.105 0.000 2.623 556 V HA 0.272 4.393 4.120 0.002 0.000 0.304 556 V C -0.051 176.083 176.094 0.067 0.000 1.054 556 V CA -0.753 61.547 62.300 0.000 0.000 0.882 556 V CB 2.062 33.874 31.823 -0.019 0.000 1.002 556 V HN 0.896 nan 8.190 nan 0.000 0.424 557 S N 2.167 117.880 115.700 0.020 0.000 2.548 557 S HA 0.396 4.867 4.470 0.002 0.000 0.277 557 S C -0.197 174.470 174.600 0.113 0.000 1.315 557 S CA -0.682 57.635 58.200 0.195 0.000 1.050 557 S CB 0.993 64.339 63.200 0.242 0.000 0.918 557 S HN 0.878 nan 8.310 nan 0.000 0.497 558 D N 2.131 122.594 120.400 0.105 0.000 2.440 558 D HA 0.412 5.054 4.640 0.002 0.000 0.269 558 D C 1.260 177.531 176.300 -0.048 0.000 1.249 558 D CA -0.334 53.669 54.000 0.006 0.000 1.055 558 D CB -0.113 40.680 40.800 -0.012 0.000 1.104 558 D HN 0.544 nan 8.370 nan 0.000 0.561 559 A N -1.278 121.451 122.820 -0.152 0.000 2.172 559 A HA -0.125 4.196 4.320 0.002 0.000 0.216 559 A C 1.677 179.206 177.584 -0.091 0.000 1.154 559 A CA 0.965 52.867 52.037 -0.225 0.000 0.701 559 A CB -0.679 18.037 19.000 -0.472 0.000 0.789 559 A HN 0.556 nan 8.150 nan 0.000 0.465 560 Q N -1.466 118.286 119.800 -0.081 0.000 2.220 560 Q HA 0.332 4.673 4.340 0.002 0.000 0.205 560 Q C 1.000 176.972 176.000 -0.048 0.000 0.865 560 Q CA 0.232 55.992 55.803 -0.071 0.000 0.960 560 Q CB 0.350 29.013 28.738 -0.124 0.000 1.097 560 Q HN 0.742 nan 8.270 nan 0.000 0.493 561 G N 1.728 110.535 108.800 0.012 0.000 2.184 561 G HA2 -0.335 3.626 3.960 0.002 0.000 0.264 561 G HA3 -0.335 3.626 3.960 0.002 0.000 0.264 561 G C 0.061 175.062 174.900 0.167 0.000 0.975 561 G CA -0.033 45.123 45.100 0.094 0.000 0.642 561 G HN 0.273 nan 8.290 nan 0.000 0.536 562 R N -0.269 120.262 120.500 0.052 0.000 2.390 562 R HA 0.625 4.966 4.340 0.002 0.000 0.291 562 R C 0.075 176.584 176.300 0.348 0.000 1.070 562 R CA 0.289 56.392 56.100 0.005 0.000 1.014 562 R CB 0.399 30.419 30.300 -0.468 0.000 1.007 562 R HN 0.575 nan 8.270 nan 0.000 0.466 563 F N -1.314 118.797 119.950 0.267 0.000 2.686 563 F HA 0.540 5.069 4.527 0.002 0.000 0.311 563 F C -1.096 174.929 175.800 0.375 0.000 1.128 563 F CA -1.290 56.874 58.000 0.274 0.000 0.946 563 F CB 1.491 40.595 39.000 0.173 0.000 1.336 563 F HN 0.604 nan 8.300 nan 0.000 0.457 564 E N 1.128 121.569 120.200 0.401 0.000 2.423 564 E HA 0.723 5.075 4.350 0.002 0.000 0.280 564 E C -2.301 174.460 176.600 0.268 0.000 1.030 564 E CA -1.108 55.444 56.400 0.252 0.000 0.812 564 E CB 2.936 32.721 29.700 0.141 0.000 1.313 564 E HN 0.802 nan 8.360 nan 0.000 0.456 565 I N 1.179 121.878 120.570 0.215 0.000 2.582 565 I HA 0.518 4.689 4.170 0.002 0.000 0.292 565 I C -1.321 174.861 176.117 0.109 0.000 1.066 565 I CA -0.068 61.328 61.300 0.160 0.000 1.053 565 I CB 2.334 40.420 38.000 0.143 0.000 1.241 565 I HN 0.797 nan 8.210 nan 0.000 0.421 566 T N 2.342 116.945 114.554 0.083 0.000 2.906 566 T HA 0.742 5.093 4.350 0.002 0.000 0.295 566 T C 0.278 175.043 174.700 0.109 0.000 1.061 566 T CA -0.223 61.884 62.100 0.012 0.000 1.000 566 T CB 1.578 70.399 68.868 -0.079 0.000 1.103 566 T HN 1.688 nan 8.240 nan 0.000 0.486 567 G N 0.962 109.807 108.800 0.074 0.000 2.131 567 G HA2 -0.118 3.844 3.960 0.002 0.000 0.201 567 G HA3 -0.118 3.844 3.960 0.002 0.000 0.201 567 G C -0.306 174.712 174.900 0.197 0.000 1.000 567 G CA -0.110 45.074 45.100 0.140 0.000 0.680 567 G HN 0.868 nan 8.290 nan 0.000 0.514 568 L N -0.095 121.195 121.223 0.111 0.000 2.352 568 L HA 0.680 5.021 4.340 0.002 0.000 0.269 568 L C 1.145 178.070 176.870 0.092 0.000 1.034 568 L CA -1.250 53.641 54.840 0.085 0.000 0.806 568 L CB 1.292 43.366 42.059 0.025 0.000 1.244 568 L HN 0.012 nan 8.230 nan 0.000 0.447 569 L N 1.405 122.710 121.223 0.138 0.000 2.436 569 L HA 0.338 4.679 4.340 0.002 0.000 0.265 569 L C 0.697 177.763 176.870 0.327 0.000 1.168 569 L CA -0.325 54.603 54.840 0.146 0.000 0.815 569 L CB 0.942 43.095 42.059 0.157 0.000 1.109 569 L HN 0.714 nan 8.230 nan 0.000 0.462 570 A N 1.733 124.752 122.820 0.332 0.000 2.520 570 A HA 0.555 4.877 4.320 0.002 0.000 0.235 570 A C 0.523 178.197 177.584 0.150 0.000 1.065 570 A CA 0.748 52.986 52.037 0.334 0.000 0.764 570 A CB -0.040 19.140 19.000 0.301 0.000 1.002 570 A HN 0.917 nan 8.150 nan 0.000 0.502 571 G N -0.423 108.377 108.800 -0.001 0.000 2.324 571 G HA2 0.458 4.419 3.960 0.002 0.000 0.293 571 G HA3 0.458 4.419 3.960 0.002 0.000 0.293 571 G C -0.835 173.698 174.900 -0.611 0.000 1.297 571 G CA -0.174 44.711 45.100 -0.359 0.000 0.853 571 G HN 0.938 nan 8.290 nan 0.000 0.535 572 T N 1.263 115.370 114.554 -0.745 0.000 2.743 572 T HA 0.664 5.015 4.350 0.002 0.000 0.292 572 T C -1.006 173.095 174.700 -0.998 0.000 0.972 572 T CA 0.171 61.839 62.100 -0.719 0.000 0.967 572 T CB 0.435 69.036 68.868 -0.445 0.000 0.926 572 T HN 0.378 nan 8.240 nan 0.000 0.459 573 Y N 1.111 120.905 120.300 -0.842 0.000 2.659 573 Y HA 0.657 5.209 4.550 0.002 0.000 0.333 573 Y C -0.709 174.552 175.900 -1.066 0.000 1.064 573 Y CA -1.581 56.034 58.100 -0.807 0.000 1.141 573 Y CB 1.442 39.425 38.460 -0.796 0.000 1.316 573 Y HN 0.527 nan 8.280 nan 0.000 0.509 574 Y N 0.585 120.869 120.300 -0.026 0.000 2.354 574 Y HA 0.438 4.989 4.550 0.002 0.000 0.330 574 Y C -0.744 175.372 175.900 0.361 0.000 1.011 574 Y CA -0.853 57.342 58.100 0.158 0.000 1.099 574 Y CB 1.311 39.818 38.460 0.077 0.000 1.179 574 Y HN 0.262 nan 8.280 nan 0.000 0.442 575 L N 3.449 125.008 121.223 0.561 0.000 2.380 575 L HA 0.276 4.617 4.340 0.002 0.000 0.273 575 L C 0.058 177.159 176.870 0.385 0.000 1.138 575 L CA 0.115 55.191 54.840 0.393 0.000 0.832 575 L CB 1.046 43.173 42.059 0.113 0.000 1.124 575 L HN 0.674 nan 8.230 nan 0.000 0.454 576 E N 3.443 123.876 120.200 0.388 0.000 2.191 576 E HA 0.160 4.511 4.350 0.002 0.000 0.263 576 E C -0.921 175.837 176.600 0.263 0.000 0.881 576 E CA -0.647 55.944 56.400 0.319 0.000 0.757 576 E CB 1.412 31.292 29.700 0.300 0.000 1.147 576 E HN 0.518 nan 8.360 nan 0.000 0.414 577 E N 2.650 122.944 120.200 0.157 0.000 2.324 577 E HA 0.034 4.385 4.350 0.002 0.000 0.271 577 E C 0.349 176.819 176.600 -0.215 0.000 1.028 577 E CA 0.304 56.536 56.400 -0.279 0.000 0.890 577 E CB 0.804 30.320 29.700 -0.306 0.000 1.004 577 E HN 0.689 nan 8.360 nan 0.000 0.431 578 T N 1.270 115.639 114.554 -0.308 0.000 2.969 578 T HA 0.167 4.518 4.350 0.002 0.000 0.250 578 T C 0.477 175.056 174.700 -0.201 0.000 1.021 578 T CA -0.227 61.760 62.100 -0.189 0.000 1.003 578 T CB 0.309 69.090 68.868 -0.145 0.000 1.040 578 T HN 0.290 nan 8.240 nan 0.000 0.492 579 K N 2.364 122.589 120.400 -0.292 0.000 2.535 579 K HA 0.261 4.582 4.320 0.002 0.000 0.250 579 K C -0.762 175.684 176.600 -0.257 0.000 0.948 579 K CA -0.700 55.454 56.287 -0.223 0.000 0.796 579 K CB 1.583 33.973 32.500 -0.184 0.000 1.216 579 K HN 0.218 nan 8.250 nan 0.000 0.432 580 Q N 3.754 123.464 119.800 -0.150 0.000 2.306 580 Q HA 0.376 4.717 4.340 0.002 0.000 0.241 580 Q C -2.467 173.505 176.000 -0.047 0.000 0.948 580 Q CA -1.901 53.844 55.803 -0.097 0.000 0.886 580 Q CB 0.590 29.325 28.738 -0.007 0.000 1.227 580 Q HN 0.305 nan 8.270 nan 0.000 0.457 581 P HA 0.105 nan 4.420 nan 0.000 0.271 581 P C -0.822 176.578 177.300 0.166 0.000 1.218 581 P CA -0.119 63.008 63.100 0.047 0.000 0.780 581 P CB 0.314 32.004 31.700 -0.017 0.000 0.901 582 A N 2.268 125.169 122.820 0.136 0.000 2.561 582 A HA 0.371 4.692 4.320 0.002 0.000 0.251 582 A C 1.525 179.210 177.584 0.167 0.000 1.062 582 A CA 0.924 53.029 52.037 0.114 0.000 0.761 582 A CB -1.652 17.386 19.000 0.064 0.000 0.986 582 A HN 0.921 nan 8.150 nan 0.000 0.510 583 G N 1.134 109.964 108.800 0.051 0.000 2.176 583 G HA2 -0.232 3.730 3.960 0.002 0.000 0.232 583 G HA3 -0.232 3.730 3.960 0.002 0.000 0.232 583 G C -0.054 174.660 174.900 -0.311 0.000 0.986 583 G CA 0.517 45.540 45.100 -0.128 0.000 0.643 583 G HN 0.860 nan 8.290 nan 0.000 0.522 584 Y N 0.608 120.907 120.300 -0.001 0.000 2.528 584 Y HA 0.719 5.270 4.550 0.002 0.000 0.335 584 Y C 0.708 176.607 175.900 -0.002 0.000 1.093 584 Y CA -0.404 57.699 58.100 0.006 0.000 1.134 584 Y CB 1.741 40.212 38.460 0.018 0.000 1.253 584 Y HN 0.397 nan 8.280 nan 0.000 0.478 585 A N 1.778 124.690 122.820 0.154 0.000 2.340 585 A HA 0.439 4.760 4.320 0.002 0.000 0.268 585 A C -0.855 176.778 177.584 0.081 0.000 1.100 585 A CA -0.526 51.562 52.037 0.084 0.000 0.803 585 A CB 0.246 19.284 19.000 0.064 0.000 1.043 585 A HN 0.714 nan 8.150 nan 0.000 0.488 586 L N 2.609 123.855 121.223 0.039 0.000 2.513 586 L HA 0.193 4.534 4.340 0.002 0.000 0.272 586 L C 0.057 176.948 176.870 0.035 0.000 1.187 586 L CA 0.365 55.213 54.840 0.014 0.000 0.895 586 L CB -0.190 41.864 42.059 -0.009 0.000 1.147 586 L HN 0.590 nan 8.230 nan 0.000 0.483 587 L N 4.677 125.925 121.223 0.043 0.000 2.485 587 L HA 0.087 4.428 4.340 0.002 0.000 0.275 587 L C 1.474 178.383 176.870 0.065 0.000 1.207 587 L CA 0.475 55.360 54.840 0.075 0.000 0.855 587 L CB 0.577 42.707 42.059 0.117 0.000 1.114 587 L HN 0.887 nan 8.230 nan 0.000 0.485 588 T N -3.076 111.519 114.554 0.069 0.000 3.037 588 T HA 0.103 4.454 4.350 0.002 0.000 0.252 588 T C 0.734 175.476 174.700 0.070 0.000 1.073 588 T CA -0.136 61.999 62.100 0.059 0.000 1.091 588 T CB 0.275 69.171 68.868 0.047 0.000 0.935 588 T HN 0.429 nan 8.240 nan 0.000 0.488 589 S N 0.987 116.741 115.700 0.089 0.000 2.593 589 S HA 0.594 5.065 4.470 0.002 0.000 0.297 589 S C -0.148 174.537 174.600 0.142 0.000 1.112 589 S CA -0.979 57.280 58.200 0.099 0.000 1.043 589 S CB 1.779 65.036 63.200 0.095 0.000 1.054 589 S HN 0.317 nan 8.310 nan 0.000 0.516 590 R N 1.157 121.748 120.500 0.151 0.000 2.615 590 R HA 0.264 4.605 4.340 0.002 0.000 0.270 590 R C -0.023 176.446 176.300 0.281 0.000 1.081 590 R CA -0.262 55.976 56.100 0.229 0.000 1.154 590 R CB 0.391 30.821 30.300 0.217 0.000 1.063 590 R HN 0.569 nan 8.270 nan 0.000 0.519 591 Q N 1.992 121.989 119.800 0.329 0.000 2.341 591 Q HA 0.154 4.495 4.340 0.002 0.000 0.268 591 Q C -1.058 175.143 176.000 0.335 0.000 1.013 591 Q CA -0.596 55.388 55.803 0.301 0.000 0.798 591 Q CB 1.392 30.275 28.738 0.242 0.000 1.253 591 Q HN 0.329 nan 8.270 nan 0.000 0.457 592 K N 4.181 124.712 120.400 0.219 0.000 2.401 592 K HA 0.203 4.524 4.320 0.002 0.000 0.278 592 K C -1.138 175.514 176.600 0.086 0.000 1.018 592 K CA 0.008 56.220 56.287 -0.125 0.000 0.981 592 K CB 0.319 32.743 32.500 -0.127 0.000 0.933 592 K HN 0.506 nan 8.250 nan 0.000 0.477 593 F N 0.651 120.517 119.950 -0.141 0.000 2.613 593 F HA 0.479 5.007 4.527 0.002 0.000 0.310 593 F C -1.152 174.618 175.800 -0.051 0.000 1.085 593 F CA -1.107 56.883 58.000 -0.017 0.000 0.945 593 F CB 1.379 40.477 39.000 0.164 0.000 1.298 593 F HN 0.273 nan 8.300 nan 0.000 0.455 594 E N 2.460 122.713 120.200 0.088 0.000 2.158 594 E HA 0.438 4.789 4.350 0.002 0.000 0.271 594 E C -1.088 175.587 176.600 0.125 0.000 0.911 594 E CA -0.819 55.573 56.400 -0.013 0.000 0.767 594 E CB 2.726 32.396 29.700 -0.051 0.000 1.120 594 E HN 0.541 nan 8.360 nan 0.000 0.405 595 V N 3.178 123.189 119.914 0.161 0.000 2.407 595 V HA 0.416 4.537 4.120 0.002 0.000 0.278 595 V C 0.595 176.742 176.094 0.089 0.000 1.037 595 V CA -0.192 62.242 62.300 0.223 0.000 0.900 595 V CB 1.246 33.328 31.823 0.433 0.000 0.983 595 V HN 0.880 nan 8.190 nan 0.000 0.459 596 T N 1.460 115.976 114.554 -0.063 0.000 2.778 596 T HA 0.643 4.994 4.350 0.002 0.000 0.293 596 T C 0.959 175.196 174.700 -0.771 0.000 1.144 596 T CA 0.001 61.944 62.100 -0.262 0.000 1.010 596 T CB 1.798 70.561 68.868 -0.175 0.000 1.325 596 T HN 0.624 nan 8.240 nan 0.000 0.515 597 A N 0.381 122.679 122.820 -0.871 0.000 2.125 597 A HA 0.139 4.460 4.320 0.002 0.000 0.219 597 A C 1.909 179.200 177.584 -0.488 0.000 1.156 597 A CA 1.960 53.370 52.037 -1.045 0.000 0.671 597 A CB -1.222 17.542 19.000 -0.392 0.000 0.794 597 A HN 1.385 nan 8.150 nan 0.000 0.459 598 T N -4.050 110.320 114.554 -0.305 0.000 3.209 598 T HA 0.159 4.510 4.350 0.002 0.000 0.295 598 T C 1.312 175.947 174.700 -0.109 0.000 0.977 598 T CA 0.714 62.725 62.100 -0.148 0.000 0.922 598 T CB -0.371 68.436 68.868 -0.101 0.000 1.152 598 T HN 0.474 nan 8.240 nan 0.000 0.527 599 S N 0.267 115.893 115.700 -0.124 0.000 2.419 599 S HA -0.112 4.359 4.470 0.002 0.000 0.233 599 S C 1.626 176.180 174.600 -0.076 0.000 1.016 599 S CA 0.381 58.529 58.200 -0.088 0.000 0.974 599 S CB -0.841 62.327 63.200 -0.052 0.000 0.786 599 S HN 0.565 nan 8.310 nan 0.000 0.492 600 Y N 2.919 123.121 120.300 -0.163 0.000 2.337 600 Y HA 0.028 4.579 4.550 0.002 0.000 0.293 600 Y C 2.575 178.363 175.900 -0.187 0.000 1.123 600 Y CA 1.102 59.088 58.100 -0.189 0.000 1.201 600 Y CB -0.042 38.345 38.460 -0.121 0.000 1.011 600 Y HN 0.506 nan 8.280 nan 0.000 0.545 601 S N -0.754 114.916 115.700 -0.049 0.000 2.539 601 S HA 0.422 4.893 4.470 0.002 0.000 0.226 601 S C 1.035 175.573 174.600 -0.103 0.000 1.054 601 S CA -0.009 58.141 58.200 -0.084 0.000 0.910 601 S CB -0.560 62.650 63.200 0.016 0.000 0.818 601 S HN 0.288 nan 8.310 nan 0.000 0.490 602 A N 2.142 124.905 122.820 -0.095 0.000 2.445 602 A HA 0.546 4.867 4.320 0.002 0.000 0.242 602 A C 0.593 178.119 177.584 -0.096 0.000 1.075 602 A CA 0.114 52.101 52.037 -0.083 0.000 0.777 602 A CB 0.000 18.954 19.000 -0.077 0.000 1.013 602 A HN 0.381 nan 8.150 nan 0.000 0.493 603 T N 0.220 114.730 114.554 -0.073 0.000 2.793 603 T HA 0.486 4.837 4.350 0.002 0.000 0.299 603 T C 1.326 175.988 174.700 -0.063 0.000 1.038 603 T CA 1.214 63.274 62.100 -0.068 0.000 0.948 603 T CB 0.137 68.975 68.868 -0.050 0.000 1.231 603 T HN 2.366 nan 8.240 nan 0.000 0.538 604 G N 0.751 109.519 108.800 -0.052 0.000 2.137 604 G HA2 -0.158 3.803 3.960 0.002 0.000 0.237 604 G HA3 -0.158 3.803 3.960 0.002 0.000 0.237 604 G C 0.092 174.961 174.900 -0.052 0.000 1.002 604 G CA 0.721 45.793 45.100 -0.046 0.000 0.702 604 G HN 0.769 nan 8.290 nan 0.000 0.515 605 Q N -1.713 118.049 119.800 -0.064 0.000 3.067 605 Q HA 0.637 4.978 4.340 0.002 0.000 0.200 605 Q C 1.944 177.910 176.000 -0.057 0.000 1.068 605 Q CA -0.465 55.294 55.803 -0.072 0.000 0.800 605 Q CB 0.125 28.794 28.738 -0.114 0.000 2.832 605 Q HN 0.346 nan 8.270 nan 0.000 0.405 606 G N -0.033 108.729 108.800 -0.063 0.000 2.453 606 G HA2 0.174 4.136 3.960 0.002 0.000 0.215 606 G HA3 0.174 4.136 3.960 0.002 0.000 0.215 606 G C 0.386 175.268 174.900 -0.031 0.000 1.147 606 G CA 0.481 45.558 45.100 -0.038 0.000 0.802 606 G HN 0.399 nan 8.290 nan 0.000 0.535 607 I N -1.324 119.220 120.570 -0.044 0.000 2.897 607 I HA 0.251 4.422 4.170 0.002 0.000 0.299 607 I C -1.498 174.601 176.117 -0.030 0.000 1.527 607 I CA -0.914 60.370 61.300 -0.028 0.000 0.979 607 I CB 2.075 40.065 38.000 -0.015 0.000 1.360 607 I HN -0.022 nan 8.210 nan 0.000 0.495 608 E N 3.895 124.085 120.200 -0.017 0.000 2.351 608 E HA -0.017 4.334 4.350 0.002 0.000 0.266 608 E C -0.364 176.253 176.600 0.028 0.000 1.031 608 E CA 0.216 56.613 56.400 -0.005 0.000 0.911 608 E CB 0.684 30.378 29.700 -0.010 0.000 0.986 608 E HN 0.447 nan 8.360 nan 0.000 0.446 609 Y N 3.260 123.482 120.300 -0.131 0.000 2.081 609 Y HA -0.186 4.365 4.550 0.002 0.000 0.280 609 Y C 0.807 176.651 175.900 -0.093 0.000 1.163 609 Y CA 1.341 59.354 58.100 -0.144 0.000 1.135 609 Y CB 0.319 38.663 38.460 -0.193 0.000 0.970 609 Y HN 0.283 nan 8.280 nan 0.000 0.498 610 T N 1.876 116.407 114.554 -0.039 0.000 2.770 610 T HA 0.644 4.995 4.350 0.002 0.000 0.283 610 T C -0.426 174.244 174.700 -0.049 0.000 0.988 610 T CA -0.257 61.780 62.100 -0.104 0.000 0.957 610 T CB 1.015 69.833 68.868 -0.083 0.000 0.930 610 T HN 0.422 nan 8.240 nan 0.000 0.443 611 A N 2.187 124.975 122.820 -0.053 0.000 2.566 611 A HA 0.486 4.807 4.320 0.002 0.000 0.245 611 A C 1.591 179.162 177.584 -0.021 0.000 1.056 611 A CA 0.618 52.637 52.037 -0.029 0.000 0.757 611 A CB -0.823 18.162 19.000 -0.025 0.000 0.979 611 A HN 1.688 nan 8.150 nan 0.000 0.508 612 G N 1.344 110.136 108.800 -0.014 0.000 2.175 612 G HA2 -0.255 3.706 3.960 0.002 0.000 0.244 612 G HA3 -0.255 3.706 3.960 0.002 0.000 0.244 612 G C 1.311 176.206 174.900 -0.009 0.000 0.982 612 G CA 1.032 46.126 45.100 -0.010 0.000 0.641 612 G HN 2.099 nan 8.290 nan 0.000 0.527 613 S N -0.106 115.588 115.700 -0.010 0.000 2.423 613 S HA 0.306 4.777 4.470 0.002 0.000 0.231 613 S C 2.579 177.174 174.600 -0.009 0.000 1.014 613 S CA 1.820 60.015 58.200 -0.008 0.000 0.965 613 S CB -0.275 62.922 63.200 -0.005 0.000 0.785 613 S HN 2.453 nan 8.310 nan 0.000 0.495 614 G N 0.755 109.549 108.800 -0.011 0.000 2.179 614 G HA2 -0.256 3.705 3.960 0.002 0.000 0.260 614 G HA3 -0.256 3.705 3.960 0.002 0.000 0.260 614 G C -0.095 174.794 174.900 -0.018 0.000 0.977 614 G CA 0.410 45.502 45.100 -0.012 0.000 0.641 614 G HN 0.633 nan 8.290 nan 0.000 0.533 615 K N 0.777 121.164 120.400 -0.022 0.000 2.358 615 K HA 0.433 4.754 4.320 0.002 0.000 0.260 615 K C -1.340 175.235 176.600 -0.041 0.000 0.956 615 K CA -0.690 55.576 56.287 -0.034 0.000 0.834 615 K CB 1.328 33.803 32.500 -0.042 0.000 1.102 615 K HN 0.109 nan 8.250 nan 0.000 0.431 616 D N 2.728 123.100 120.400 -0.047 0.000 2.558 616 D HA -0.009 4.632 4.640 0.002 0.000 0.221 616 D C -0.116 176.132 176.300 -0.087 0.000 1.143 616 D CA 0.070 54.038 54.000 -0.054 0.000 1.010 616 D CB 0.375 41.149 40.800 -0.044 0.000 1.068 616 D HN 0.421 nan 8.370 nan 0.000 0.511 617 D N 0.047 120.379 120.400 -0.112 0.000 2.501 617 D HA 0.240 4.881 4.640 0.002 0.000 0.226 617 D C 0.000 176.130 176.300 -0.283 0.000 1.198 617 D CA -0.587 53.300 54.000 -0.189 0.000 0.830 617 D CB 0.210 40.883 40.800 -0.211 0.000 1.014 617 D HN 0.176 nan 8.370 nan 0.000 0.496 618 A N -0.444 122.243 122.820 -0.223 0.000 2.454 618 A HA 0.652 4.974 4.320 0.002 0.000 0.302 618 A C -0.252 177.184 177.584 -0.247 0.000 1.079 618 A CA -0.691 51.168 52.037 -0.298 0.000 0.731 618 A CB 1.366 20.279 19.000 -0.146 0.000 1.299 618 A HN -0.002 nan 8.150 nan 0.000 0.413 619 T N 1.780 116.119 114.554 -0.357 0.000 2.832 619 T HA 0.274 4.625 4.350 0.002 0.000 0.296 619 T C 0.151 174.814 174.700 -0.063 0.000 0.968 619 T CA 0.190 62.175 62.100 -0.192 0.000 1.107 619 T CB 0.266 69.011 68.868 -0.205 0.000 0.916 619 T HN 0.539 nan 8.240 nan 0.000 0.517 620 K N 3.246 123.641 120.400 -0.008 0.000 2.248 620 K HA 0.433 4.754 4.320 0.002 0.000 0.281 620 K C -1.122 175.517 176.600 0.065 0.000 1.054 620 K CA -0.513 55.788 56.287 0.024 0.000 0.903 620 K CB 0.498 33.009 32.500 0.019 0.000 1.077 620 K HN 0.317 nan 8.250 nan 0.000 0.474 621 V N 5.506 125.469 119.914 0.082 0.000 2.334 621 V HA 0.229 4.350 4.120 0.002 0.000 0.281 621 V C -0.450 175.711 176.094 0.112 0.000 1.016 621 V CA -0.983 61.383 62.300 0.111 0.000 0.832 621 V CB 1.410 33.303 31.823 0.116 0.000 0.999 621 V HN 0.487 nan 8.190 nan 0.000 0.439 622 V N 4.779 124.754 119.914 0.101 0.000 2.407 622 V HA 0.375 4.496 4.120 0.002 0.000 0.278 622 V C 0.298 176.442 176.094 0.083 0.000 1.037 622 V CA -0.469 61.878 62.300 0.078 0.000 0.900 622 V CB 1.429 33.296 31.823 0.073 0.000 0.983 622 V HN 0.880 nan 8.190 nan 0.000 0.459 623 N N 0.000 118.722 118.700 0.037 0.000 1.763 623 N HA 0.000 4.741 4.740 0.002 0.000 0.220 623 N CA 0.000 53.074 53.050 0.040 0.000 0.885 623 N CB 0.000 38.366 38.487 -0.201 0.000 1.341 623 N HN 0.000 nan 8.380 nan 0.000 0.667