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 2x9z_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 YG 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 0.104 0.000 1.274 187 A CA 0.000 52.080 52.037 0.072 0.000 0.836 187 A CB 0.000 19.029 19.000 0.049 0.000 0.831 188 K N 2.888 123.344 120.400 0.094 0.000 2.144 188 K HA 0.611 4.942 4.320 0.018 0.000 0.270 188 K C -2.335 174.295 176.600 0.050 0.000 1.005 188 K CA -1.654 54.696 56.287 0.105 0.000 0.932 188 K CB 0.897 33.460 32.500 0.105 0.000 1.021 188 K HN 0.561 nan 8.250 nan 0.000 0.462 189 P HA 0.097 nan 4.420 nan 0.000 0.272 189 P C -1.150 176.123 177.300 -0.044 0.000 1.240 189 P CA -0.247 62.820 63.100 -0.054 0.000 0.791 189 P CB 0.727 32.333 31.700 -0.156 0.000 0.978 190 K N 0.750 121.121 120.400 -0.049 0.000 2.385 190 K HA 0.746 5.077 4.320 0.018 0.000 0.248 190 K C -0.687 175.888 176.600 -0.041 0.000 0.955 190 K CA -0.874 55.399 56.287 -0.023 0.000 0.816 190 K CB 2.437 34.932 32.500 -0.008 0.000 1.250 190 K HN 0.421 nan 8.250 nan 0.000 0.434 191 I N 0.587 121.153 120.570 -0.007 0.000 2.913 191 I HA 0.362 4.543 4.170 0.018 0.000 0.302 191 I C -2.010 174.119 176.117 0.020 0.000 1.246 191 I CA -0.435 60.868 61.300 0.006 0.000 1.010 191 I CB 2.478 40.503 38.000 0.041 0.000 1.259 191 I HN 0.671 nan 8.210 nan 0.000 0.434 192 D N 4.756 125.167 120.400 0.019 0.000 2.661 192 D HA 0.436 5.087 4.640 0.018 0.000 0.228 192 D C -1.744 174.568 176.300 0.020 0.000 1.210 192 D CA -0.467 53.542 54.000 0.015 0.000 0.826 192 D CB 2.217 43.018 40.800 0.001 0.000 1.542 192 D HN 0.491 nan 8.370 nan 0.000 0.447 193 K N 2.413 122.820 120.400 0.012 0.000 2.397 193 K HA 0.589 4.920 4.320 0.018 0.000 0.253 193 K C -1.651 174.921 176.600 -0.046 0.000 0.932 193 K CA -0.532 55.763 56.287 0.014 0.000 0.795 193 K CB 1.553 34.076 32.500 0.039 0.000 1.159 193 K HN 0.466 nan 8.250 nan 0.000 0.424 194 D N 1.737 122.094 120.400 -0.072 0.000 2.779 194 D HA 0.279 4.930 4.640 0.018 0.000 0.331 194 D C -0.889 175.244 176.300 -0.278 0.000 1.331 194 D CA -0.527 53.331 54.000 -0.235 0.000 0.866 194 D CB 0.724 41.445 40.800 -0.132 0.000 1.409 194 D HN 0.319 nan 8.370 nan 0.000 0.486 195 F N 1.141 121.033 119.950 -0.097 0.000 2.485 195 F HA 0.193 4.732 4.527 0.020 0.000 0.327 195 F C 1.476 177.191 175.800 -0.142 0.000 1.203 195 F CA -0.304 57.556 58.000 -0.233 0.000 1.295 195 F CB 0.370 39.236 39.000 -0.225 0.000 1.191 195 F HN 0.036 nan 8.300 nan 0.000 0.588 196 K N 1.129 121.556 120.400 0.045 0.000 2.504 196 K HA 0.119 4.450 4.320 0.018 0.000 0.278 196 K C 0.957 177.566 176.600 0.015 0.000 1.025 196 K CA 1.061 57.348 56.287 0.001 0.000 1.093 196 K CB -0.315 32.169 32.500 -0.026 0.000 0.873 196 K HN 0.900 nan 8.250 nan 0.000 0.483 197 G N 3.656 112.457 108.800 0.002 0.000 2.176 197 G HA2 -0.287 3.684 3.960 0.018 0.000 0.253 197 G HA3 -0.287 3.684 3.960 0.018 0.000 0.253 197 G C 0.551 175.456 174.900 0.009 0.000 0.979 197 G CA 0.634 45.735 45.100 0.001 0.000 0.641 197 G HN 0.713 nan 8.290 nan 0.000 0.530 198 K N -0.093 120.318 120.400 0.018 0.000 2.412 198 K HA 0.574 4.905 4.320 0.018 0.000 0.202 198 K C 1.193 177.794 176.600 0.002 0.000 1.102 198 K CA 0.435 56.735 56.287 0.021 0.000 1.027 198 K CB 1.090 33.623 32.500 0.056 0.000 0.931 198 K HN 0.537 nan 8.250 nan 0.000 0.557 199 A N 2.302 125.117 122.820 -0.009 0.000 2.440 199 A HA 0.258 4.588 4.320 0.018 0.000 0.251 199 A C -0.195 177.382 177.584 -0.011 0.000 1.089 199 A CA 0.069 52.097 52.037 -0.015 0.000 0.779 199 A CB 0.137 19.127 19.000 -0.016 0.000 1.022 199 A HN 0.222 nan 8.150 nan 0.000 0.492 200 N N 2.861 121.555 118.700 -0.009 0.000 2.875 200 N HA 0.249 5.000 4.740 0.018 0.000 0.253 200 N C -2.793 172.714 175.510 -0.005 0.000 1.296 200 N CA -1.178 51.868 53.050 -0.007 0.000 0.816 200 N CB 1.769 40.254 38.487 -0.004 0.000 1.504 200 N HN 0.083 nan 8.380 nan 0.000 0.582 201 P HA -0.008 nan 4.420 nan 0.000 0.218 201 P C 0.532 177.833 177.300 0.001 0.000 1.149 201 P CA 0.970 64.068 63.100 -0.003 0.000 0.817 201 P CB 0.545 32.240 31.700 -0.009 0.000 0.785 202 D N -1.338 119.062 120.400 -0.001 0.000 2.162 202 D HA -0.012 4.639 4.640 0.018 0.000 0.203 202 D C 0.283 176.585 176.300 0.004 0.000 0.967 202 D CA 1.351 55.352 54.000 0.002 0.000 0.840 202 D CB -0.183 40.617 40.800 0.000 0.000 0.972 202 D HN 0.134 nan 8.370 nan 0.000 0.482 203 T N 2.380 116.935 114.554 0.003 0.000 3.198 203 T HA 0.294 4.655 4.350 0.018 0.000 0.352 203 T C -2.680 172.022 174.700 0.005 0.000 1.197 203 T CA -1.228 60.875 62.100 0.005 0.000 1.427 203 T CB 2.234 71.104 68.868 0.004 0.000 0.983 203 T HN -0.162 nan 8.240 nan 0.000 0.560 204 P HA 0.164 nan 4.420 nan 0.000 0.269 204 P C 0.152 177.456 177.300 0.007 0.000 1.215 204 P CA -0.626 62.476 63.100 0.004 0.000 0.780 204 P CB 0.621 32.324 31.700 0.005 0.000 0.898 205 R N 2.105 122.609 120.500 0.006 0.000 2.458 205 R HA 0.016 4.367 4.340 0.018 0.000 0.303 205 R C 1.166 177.476 176.300 0.017 0.000 1.013 205 R CA 0.001 56.110 56.100 0.014 0.000 1.026 205 R CB -0.041 30.271 30.300 0.020 0.000 0.948 205 R HN 0.276 nan 8.270 nan 0.000 0.417 206 V N 3.575 123.499 119.914 0.018 0.000 2.594 206 V HA -0.167 3.964 4.120 0.018 0.000 0.253 206 V C 0.877 176.985 176.094 0.023 0.000 1.069 206 V CA 2.433 64.744 62.300 0.018 0.000 1.082 206 V CB -0.229 31.604 31.823 0.015 0.000 0.680 206 V HN 0.985 nan 8.190 nan 0.000 0.469 207 D N -0.648 119.769 120.400 0.029 0.000 2.463 207 D HA -0.021 4.630 4.640 0.018 0.000 0.224 207 D C 1.526 177.856 176.300 0.050 0.000 1.174 207 D CA 0.070 54.092 54.000 0.037 0.000 0.829 207 D CB -0.337 40.485 40.800 0.035 0.000 0.993 207 D HN 0.629 nan 8.370 nan 0.000 0.497 208 K N 0.401 120.827 120.400 0.044 0.000 2.362 208 K HA -0.165 4.166 4.320 0.018 0.000 0.200 208 K C 1.149 177.781 176.600 0.053 0.000 1.046 208 K CA 0.982 57.298 56.287 0.049 0.000 0.952 208 K CB -0.102 32.406 32.500 0.012 0.000 0.753 208 K HN -0.043 nan 8.250 nan 0.000 0.466 209 D N 1.420 121.846 120.400 0.044 0.000 2.218 209 D HA -0.085 4.566 4.640 0.018 0.000 0.204 209 D C -0.208 176.129 176.300 0.061 0.000 0.976 209 D CA 0.891 54.917 54.000 0.045 0.000 0.853 209 D CB 0.038 40.859 40.800 0.036 0.000 0.939 209 D HN 0.136 nan 8.370 nan 0.000 0.481 210 T N 2.409 117.006 114.554 0.071 0.000 2.761 210 T HA 0.289 4.650 4.350 0.018 0.000 0.296 210 T C -2.413 172.356 174.700 0.114 0.000 0.934 210 T CA -1.249 60.900 62.100 0.082 0.000 1.091 210 T CB 1.517 70.426 68.868 0.070 0.000 0.896 210 T HN 0.038 nan 8.240 nan 0.000 0.515 211 P HA 0.151 nan 4.420 nan 0.000 0.268 211 P C -0.567 176.811 177.300 0.129 0.000 1.204 211 P CA -0.386 62.798 63.100 0.141 0.000 0.768 211 P CB 0.429 32.187 31.700 0.097 0.000 0.842 212 V N 3.685 123.684 119.914 0.143 0.000 2.498 212 V HA 0.109 4.240 4.120 0.018 0.000 0.279 212 V C 0.796 176.862 176.094 -0.047 0.000 1.048 212 V CA -0.357 61.938 62.300 -0.007 0.000 0.967 212 V CB 0.569 32.278 31.823 -0.190 0.000 0.988 212 V HN 0.539 nan 8.190 nan 0.000 0.473 213 N N 4.487 123.125 118.700 -0.104 0.000 2.497 213 N HA 0.138 4.889 4.740 0.018 0.000 0.268 213 N C -0.482 174.835 175.510 -0.323 0.000 1.171 213 N CA 0.475 53.480 53.050 -0.074 0.000 0.948 213 N CB 0.160 38.676 38.487 0.049 0.000 1.069 213 N HN 0.727 nan 8.380 nan 0.000 0.460 214 H N 1.229 120.274 119.070 -0.041 0.000 2.960 214 H HA 0.363 4.929 4.556 0.018 0.000 0.338 214 H C -0.669 174.641 175.328 -0.029 0.000 1.261 214 H CA -0.496 55.520 56.048 -0.054 0.000 1.136 214 H CB 1.441 31.156 29.762 -0.078 0.000 1.875 214 H HN 0.535 nan 8.280 nan 0.000 0.550 215 Q N 0.486 120.366 119.800 0.134 0.000 2.348 215 Q HA 0.373 4.724 4.340 0.018 0.000 0.271 215 Q C -0.508 175.524 176.000 0.053 0.000 1.067 215 Q CA -1.123 54.721 55.803 0.069 0.000 0.839 215 Q CB 3.124 31.890 28.738 0.047 0.000 1.354 215 Q HN 0.225 nan 8.270 nan 0.000 0.447 216 V N 1.545 121.477 119.914 0.030 0.000 2.557 216 V HA 0.106 4.237 4.120 0.018 0.000 0.301 216 V C 1.243 177.346 176.094 0.015 0.000 1.026 216 V CA 2.130 64.441 62.300 0.018 0.000 1.137 216 V CB 0.172 32.003 31.823 0.013 0.000 0.917 216 V HN 1.153 nan 8.190 nan 0.000 0.484 217 G N 3.982 112.787 108.800 0.008 0.000 2.259 217 G HA2 -0.178 3.793 3.960 0.018 0.000 0.217 217 G HA3 -0.178 3.793 3.960 0.018 0.000 0.217 217 G C -0.049 174.849 174.900 -0.002 0.000 1.001 217 G CA -0.063 45.040 45.100 0.004 0.000 0.627 217 G HN 0.664 nan 8.290 nan 0.000 0.501 218 D N 0.887 121.286 120.400 -0.002 0.000 2.455 218 D HA 0.394 5.045 4.640 0.018 0.000 0.241 218 D C 0.646 176.905 176.300 -0.068 0.000 1.138 218 D CA 0.213 54.203 54.000 -0.017 0.000 0.877 218 D CB 1.597 42.410 40.800 0.022 0.000 1.187 218 D HN 0.193 nan 8.370 nan 0.000 0.451 219 V N 3.665 123.545 119.914 -0.057 0.000 2.389 219 V HA 0.123 4.254 4.120 0.018 0.000 0.264 219 V C 0.296 176.324 176.094 -0.110 0.000 1.049 219 V CA -0.570 61.695 62.300 -0.057 0.000 0.932 219 V CB 1.219 33.023 31.823 -0.032 0.000 1.011 219 V HN 0.214 nan 8.190 nan 0.000 0.475 220 V N 5.461 125.297 119.914 -0.129 0.000 2.370 220 V HA 0.347 4.478 4.120 0.018 0.000 0.279 220 V C 0.221 176.236 176.094 -0.132 0.000 1.029 220 V CA -0.672 61.484 62.300 -0.239 0.000 0.870 220 V CB 1.370 33.011 31.823 -0.304 0.000 0.984 220 V HN 0.872 nan 8.190 nan 0.000 0.451 221 E N 3.908 123.990 120.200 -0.197 0.000 2.197 221 E HA 0.522 4.883 4.350 0.018 0.000 0.281 221 E C -1.536 174.909 176.600 -0.259 0.000 0.995 221 E CA -0.371 55.942 56.400 -0.145 0.000 0.808 221 E CB 1.564 31.209 29.700 -0.093 0.000 1.093 221 E HN 0.619 nan 8.360 nan 0.000 0.394 222 Y N 1.030 121.161 120.300 -0.280 0.000 2.562 222 Y HA 0.301 4.861 4.550 0.018 0.000 0.343 222 Y C 0.072 175.782 175.900 -0.317 0.000 1.025 222 Y CA -0.826 57.056 58.100 -0.364 0.000 1.082 222 Y CB 1.939 39.916 38.460 -0.806 0.000 1.264 222 Y HN 0.467 nan 8.280 nan 0.000 0.478 223 E N 1.344 121.547 120.200 0.005 0.000 2.366 223 E HA 0.661 5.022 4.350 0.018 0.000 0.278 223 E C -1.944 174.690 176.600 0.057 0.000 0.923 223 E CA -0.816 55.594 56.400 0.017 0.000 0.761 223 E CB 2.364 32.054 29.700 -0.016 0.000 1.231 223 E HN 0.547 nan 8.360 nan 0.000 0.443 224 I N 2.158 122.760 120.570 0.053 0.000 2.418 224 I HA 0.360 4.541 4.170 0.018 0.000 0.287 224 I C -0.942 175.139 176.117 -0.060 0.000 1.008 224 I CA -1.225 60.092 61.300 0.029 0.000 1.104 224 I CB 1.984 40.021 38.000 0.062 0.000 1.264 224 I HN 0.349 nan 8.210 nan 0.000 0.438 225 V N 4.980 124.870 119.914 -0.039 0.000 2.448 225 V HA 0.522 4.653 4.120 0.018 0.000 0.295 225 V C -0.138 175.930 176.094 -0.044 0.000 1.025 225 V CA -0.303 61.961 62.300 -0.061 0.000 0.859 225 V CB 1.998 33.795 31.823 -0.043 0.000 0.988 225 V HN 0.748 nan 8.190 nan 0.000 0.431 226 T N 5.005 119.521 114.554 -0.063 0.000 2.848 226 T HA 0.477 4.838 4.350 0.018 0.000 0.285 226 T C -0.642 174.017 174.700 -0.069 0.000 0.995 226 T CA -0.886 61.172 62.100 -0.069 0.000 0.970 226 T CB 1.520 70.357 68.868 -0.051 0.000 0.976 226 T HN 0.394 nan 8.240 nan 0.000 0.441 227 K N 3.288 123.646 120.400 -0.071 0.000 2.240 227 K HA 0.502 4.833 4.320 0.018 0.000 0.271 227 K C -0.539 176.037 176.600 -0.040 0.000 1.018 227 K CA -0.405 55.856 56.287 -0.043 0.000 0.874 227 K CB 1.774 34.257 32.500 -0.028 0.000 1.098 227 K HN 0.582 nan 8.250 nan 0.000 0.458 228 I N 5.289 125.851 120.570 -0.013 0.000 2.336 228 I HA 0.228 4.408 4.170 0.018 0.000 0.292 228 I C -2.107 173.998 176.117 -0.019 0.000 0.991 228 I CA -2.416 58.892 61.300 0.012 0.000 1.227 228 I CB 1.707 39.733 38.000 0.044 0.000 1.366 228 I HN 0.189 nan 8.210 nan 0.000 0.466 229 P HA 0.091 nan 4.420 nan 0.000 0.272 229 P C -0.484 176.785 177.300 -0.052 0.000 1.230 229 P CA -0.352 62.736 63.100 -0.021 0.000 0.788 229 P CB 0.535 32.241 31.700 0.009 0.000 0.949 230 A N 2.507 125.307 122.820 -0.034 0.000 2.520 230 A HA 0.156 4.487 4.320 0.018 0.000 0.235 230 A C 0.754 178.307 177.584 -0.050 0.000 1.065 230 A CA 0.079 52.093 52.037 -0.038 0.000 0.764 230 A CB -1.130 17.858 19.000 -0.021 0.000 1.002 230 A HN 0.748 nan 8.150 nan 0.000 0.502 231 L N -1.319 119.870 121.223 -0.057 0.000 3.865 231 L HA -0.250 4.101 4.340 0.018 0.000 0.408 231 L C 0.968 177.784 176.870 -0.090 0.000 1.209 231 L CA 0.086 54.893 54.840 -0.055 0.000 0.940 231 L CB -2.516 39.526 42.059 -0.028 0.000 1.971 231 L HN 1.022 nan 8.230 nan 0.000 0.899 232 A N 0.269 122.984 122.820 -0.174 0.000 2.425 232 A HA 0.478 4.808 4.320 0.018 0.000 0.242 232 A C 0.844 178.279 177.584 -0.248 0.000 1.077 232 A CA 0.654 52.487 52.037 -0.340 0.000 0.781 232 A CB 0.334 18.898 19.000 -0.728 0.000 1.020 232 A HN 0.408 nan 8.150 nan 0.000 0.494 233 N N 0.079 118.668 118.700 -0.185 0.000 2.646 233 N HA 0.223 4.974 4.740 0.018 0.000 0.303 233 N C -1.685 173.896 175.510 0.118 0.000 1.921 233 N CA -0.269 52.763 53.050 -0.031 0.000 0.872 233 N CB -0.079 38.417 38.487 0.015 0.000 1.327 233 N HN 0.466 nan 8.380 nan 0.000 0.492 234 Y N 0.315 120.646 120.300 0.051 0.000 2.425 234 Y HA 0.312 4.871 4.550 0.014 0.000 0.331 234 Y C 1.559 177.462 175.900 0.005 0.000 1.157 234 Y CA -0.835 57.290 58.100 0.042 0.000 1.372 234 Y CB 0.616 39.122 38.460 0.076 0.000 1.253 234 Y HN 0.277 nan 8.280 nan 0.000 0.536 235 A N 1.968 124.866 122.820 0.130 0.000 2.072 235 A HA 0.141 4.472 4.320 0.018 0.000 0.216 235 A C 0.581 178.154 177.584 -0.017 0.000 1.156 235 A CA 0.843 52.898 52.037 0.029 0.000 0.701 235 A CB -0.054 18.930 19.000 -0.027 0.000 0.816 235 A HN 0.654 nan 8.150 nan 0.000 0.458 236 T N -0.331 114.192 114.554 -0.052 0.000 2.952 236 T HA 0.615 4.976 4.350 0.018 0.000 0.305 236 T C -0.999 173.600 174.700 -0.168 0.000 1.064 236 T CA 0.228 62.245 62.100 -0.138 0.000 1.008 236 T CB 1.718 70.421 68.868 -0.276 0.000 1.078 236 T HN 0.596 nan 8.240 nan 0.000 0.459 237 A N 3.319 126.064 122.820 -0.127 0.000 2.605 237 A HA 0.726 5.057 4.320 0.018 0.000 0.293 237 A C -0.636 176.763 177.584 -0.308 0.000 1.216 237 A CA -0.721 51.178 52.037 -0.230 0.000 0.742 237 A CB 0.324 19.433 19.000 0.182 0.000 1.170 237 A HN 0.721 nan 8.150 nan 0.000 0.443 238 N N 1.673 120.031 118.700 -0.569 0.000 2.314 238 N HA 0.617 5.368 4.740 0.018 0.000 0.294 238 N C -1.225 174.118 175.510 -0.279 0.000 1.029 238 N CA -0.320 52.574 53.050 -0.259 0.000 0.845 238 N CB 1.137 39.493 38.487 -0.217 0.000 1.321 238 N HN 0.616 nan 8.380 nan 0.000 0.481 239 W N 2.047 123.453 121.300 0.177 0.000 2.573 239 W HA 0.504 5.176 4.660 0.019 0.000 0.326 239 W C -0.291 176.211 176.519 -0.028 0.000 1.049 239 W CA -0.857 56.576 57.345 0.146 0.000 1.220 239 W CB 1.984 31.553 29.460 0.183 0.000 1.373 239 W HN 0.396 nan 8.180 nan 0.000 0.507 240 S N 2.262 117.996 115.700 0.057 0.000 2.557 240 S HA 0.334 4.815 4.470 0.018 0.000 0.291 240 S C -1.482 172.932 174.600 -0.311 0.000 1.116 240 S CA -0.349 57.758 58.200 -0.154 0.000 0.992 240 S CB 1.363 64.513 63.200 -0.084 0.000 1.028 240 S HN 0.418 nan 8.310 nan 0.000 0.484 241 D N 2.576 122.598 120.400 -0.631 0.000 2.863 241 D HA 0.528 5.179 4.640 0.018 0.000 0.245 241 D C -0.596 175.348 176.300 -0.592 0.000 1.211 241 D CA -0.422 53.167 54.000 -0.684 0.000 0.888 241 D CB 1.098 41.187 40.800 -1.185 0.000 1.483 241 D HN 0.435 nan 8.370 nan 0.000 0.533 245 E N 0.572 120.768 120.200 -0.008 0.000 2.338 245 E HA 0.060 4.420 4.350 0.018 0.000 0.197 245 E C 1.813 178.423 176.600 0.017 0.000 1.007 245 E CA 1.052 57.456 56.400 0.007 0.000 0.849 245 E CB -0.715 28.985 29.700 0.000 0.000 0.774 245 E HN 0.834 nan 8.360 nan 0.000 0.506 246 G N 1.024 109.832 108.800 0.013 0.000 2.744 246 G HA2 0.039 4.010 3.960 0.018 0.000 0.211 246 G HA3 0.039 4.010 3.960 0.018 0.000 0.211 246 G C 0.490 175.414 174.900 0.040 0.000 1.143 246 G CA -0.077 45.035 45.100 0.019 0.000 0.788 246 G HN 0.117 nan 8.290 nan 0.000 0.534 247 L N 1.388 122.646 121.223 0.058 0.000 2.294 247 L HA 0.577 4.928 4.340 0.018 0.000 0.283 247 L C 0.101 177.036 176.870 0.109 0.000 1.015 247 L CA -0.877 54.020 54.840 0.094 0.000 0.831 247 L CB 2.004 44.138 42.059 0.126 0.000 1.217 247 L HN 0.007 nan 8.230 nan 0.000 0.420 248 A N 4.093 126.976 122.820 0.106 0.000 2.343 248 A HA 0.283 4.614 4.320 0.018 0.000 0.305 248 A C -0.427 177.258 177.584 0.169 0.000 1.308 248 A CA -0.388 51.718 52.037 0.115 0.000 0.949 248 A CB -0.142 18.897 19.000 0.066 0.000 1.148 248 A HN 0.532 nan 8.150 nan 0.000 0.545 249 F N 3.580 123.571 119.950 0.069 0.000 2.623 249 F HA 0.032 4.570 4.527 0.019 0.000 0.383 249 F C 0.033 175.887 175.800 0.091 0.000 1.077 249 F CA -0.045 58.013 58.000 0.096 0.000 1.268 249 F CB 0.376 39.413 39.000 0.060 0.000 1.053 249 F HN 0.543 nan 8.300 nan 0.000 0.571 250 N N 7.068 125.403 118.700 -0.610 0.000 2.521 250 N HA 0.109 4.860 4.740 0.018 0.000 0.236 250 N C -0.487 174.473 175.510 -0.917 0.000 1.067 250 N CA -0.264 52.460 53.050 -0.543 0.000 0.939 250 N CB 0.498 38.849 38.487 -0.228 0.000 1.201 250 N HN 0.540 nan 8.380 nan 0.000 0.511 251 K N 0.075 120.061 120.400 -0.691 0.000 2.436 251 K HA 0.199 4.530 4.320 0.018 0.000 0.275 251 K C 1.107 177.561 176.600 -0.244 0.000 0.999 251 K CA 0.458 56.481 56.287 -0.441 0.000 0.980 251 K CB 0.455 32.884 32.500 -0.118 0.000 0.919 251 K HN 0.697 nan 8.250 nan 0.000 0.484 252 G N 1.081 109.796 108.800 -0.141 0.000 2.175 252 G HA2 -0.302 3.669 3.960 0.018 0.000 0.244 252 G HA3 -0.302 3.669 3.960 0.018 0.000 0.244 252 G C 0.754 175.610 174.900 -0.073 0.000 0.982 252 G CA 0.585 45.642 45.100 -0.072 0.000 0.641 252 G HN 0.692 nan 8.290 nan 0.000 0.527 253 T N -1.462 113.023 114.554 -0.115 0.000 3.086 253 T HA 0.520 4.881 4.350 0.018 0.000 0.250 253 T C 0.852 175.547 174.700 -0.009 0.000 1.074 253 T CA 0.526 62.593 62.100 -0.055 0.000 0.988 253 T CB 0.648 69.487 68.868 -0.047 0.000 0.988 253 T HN 0.654 nan 8.240 nan 0.000 0.530 254 V N 2.924 122.811 119.914 -0.046 0.000 2.508 254 V HA 0.361 4.491 4.120 0.018 0.000 0.281 254 V C 0.081 176.119 176.094 -0.094 0.000 1.041 254 V CA -0.348 61.882 62.300 -0.116 0.000 1.016 254 V CB 0.467 32.086 31.823 -0.339 0.000 0.984 254 V HN 0.353 nan 8.190 nan 0.000 0.478 255 K N 3.717 124.056 120.400 -0.102 0.000 2.371 255 K HA 0.743 5.073 4.320 0.018 0.000 0.251 255 K C -1.224 175.254 176.600 -0.203 0.000 0.934 255 K CA -0.718 55.498 56.287 -0.118 0.000 0.798 255 K CB 2.859 35.319 32.500 -0.067 0.000 1.204 255 K HN 0.416 nan 8.250 nan 0.000 0.427 256 V N 1.613 121.360 119.914 -0.279 0.000 2.638 256 V HA 0.609 4.740 4.120 0.018 0.000 0.306 256 V C -1.072 174.875 176.094 -0.246 0.000 1.052 256 V CA -0.250 61.840 62.300 -0.351 0.000 0.885 256 V CB 1.925 33.390 31.823 -0.598 0.000 0.999 256 V HN 0.980 nan 8.190 nan 0.000 0.424 257 T N 3.203 117.638 114.554 -0.197 0.000 2.907 257 T HA 0.804 5.165 4.350 0.018 0.000 0.292 257 T C -1.039 173.593 174.700 -0.113 0.000 1.043 257 T CA -0.752 61.274 62.100 -0.123 0.000 1.003 257 T CB 1.762 70.577 68.868 -0.088 0.000 1.084 257 T HN 0.634 nan 8.240 nan 0.000 0.483 258 V N 2.430 122.306 119.914 -0.064 0.000 2.409 258 V HA 0.379 4.509 4.120 0.018 0.000 0.291 258 V C -0.398 175.679 176.094 -0.029 0.000 1.020 258 V CA -0.604 61.672 62.300 -0.040 0.000 0.848 258 V CB 1.033 32.852 31.823 -0.007 0.000 0.990 258 V HN 1.119 nan 8.190 nan 0.000 0.430 259 D N 3.482 123.864 120.400 -0.030 0.000 2.701 259 D HA -0.192 4.459 4.640 0.018 0.000 0.235 259 D C 0.581 176.866 176.300 -0.025 0.000 1.155 259 D CA 1.437 55.422 54.000 -0.024 0.000 0.649 259 D CB -0.762 40.029 40.800 -0.015 0.000 1.050 259 D HN 0.926 nan 8.370 nan 0.000 0.425 260 D N -2.919 117.460 120.400 -0.035 0.000 3.076 260 D HA -0.190 4.461 4.640 0.018 0.000 0.218 260 D C -0.122 176.161 176.300 -0.027 0.000 1.156 260 D CA 0.939 54.919 54.000 -0.034 0.000 0.921 260 D CB -1.110 39.674 40.800 -0.027 0.000 1.113 260 D HN 0.336 nan 8.370 nan 0.000 0.418 261 V N 0.600 120.500 119.914 -0.024 0.000 2.370 261 V HA 0.625 4.756 4.120 0.018 0.000 0.283 261 V C 0.875 176.958 176.094 -0.018 0.000 1.023 261 V CA -0.631 61.660 62.300 -0.015 0.000 0.857 261 V CB 1.681 33.501 31.823 -0.005 0.000 0.985 261 V HN 0.304 nan 8.190 nan 0.000 0.443 262 A N 6.089 128.901 122.820 -0.013 0.000 2.546 262 A HA 0.394 4.725 4.320 0.018 0.000 0.243 262 A C 0.122 177.717 177.584 0.018 0.000 1.063 262 A CA -0.060 51.970 52.037 -0.011 0.000 0.757 262 A CB -0.085 18.916 19.000 0.002 0.000 0.991 262 A HN 0.834 nan 8.150 nan 0.000 0.503 263 L N 2.229 123.465 121.223 0.022 0.000 2.467 263 L HA 0.118 4.469 4.340 0.018 0.000 0.270 263 L C 0.788 177.764 176.870 0.176 0.000 1.205 263 L CA -0.317 54.586 54.840 0.105 0.000 0.828 263 L CB 0.309 42.450 42.059 0.136 0.000 1.101 263 L HN 0.690 nan 8.230 nan 0.000 0.479 264 E N 1.062 121.351 120.200 0.149 0.000 2.373 264 E HA 0.081 4.442 4.350 0.018 0.000 0.263 264 E C 0.747 177.411 176.600 0.107 0.000 1.073 264 E CA 0.145 56.610 56.400 0.108 0.000 0.894 264 E CB 1.082 30.818 29.700 0.060 0.000 1.008 264 E HN 0.693 nan 8.360 nan 0.000 0.420 265 A N 2.618 125.443 122.820 0.008 0.000 1.917 265 A HA -0.176 4.155 4.320 0.018 0.000 0.219 265 A C 1.935 179.356 177.584 -0.273 0.000 1.182 265 A CA 2.139 54.072 52.037 -0.173 0.000 0.633 265 A CB -0.873 18.055 19.000 -0.120 0.000 0.819 265 A HN 0.670 nan 8.150 nan 0.000 0.448 266 G N -1.259 107.474 108.800 -0.111 0.000 2.848 266 G HA2 0.027 3.998 3.960 0.018 0.000 0.208 266 G HA3 0.027 3.998 3.960 0.018 0.000 0.208 266 G C 0.650 175.533 174.900 -0.028 0.000 1.152 266 G CA 0.819 45.870 45.100 -0.081 0.000 0.789 266 G HN 0.450 nan 8.290 nan 0.000 0.531 267 D N -0.873 119.546 120.400 0.032 0.000 2.347 267 D HA 0.130 4.781 4.640 0.018 0.000 0.213 267 D C 0.281 176.738 176.300 0.262 0.000 0.985 267 D CA 0.457 54.551 54.000 0.157 0.000 0.879 267 D CB 0.165 41.100 40.800 0.227 0.000 0.919 267 D HN 0.592 nan 8.370 nan 0.000 0.526 268 Y N -1.932 118.408 120.300 0.067 0.000 2.638 268 Y HA 0.678 5.239 4.550 0.018 0.000 0.335 268 Y C -1.669 174.275 175.900 0.074 0.000 1.155 268 Y CA -2.091 56.063 58.100 0.090 0.000 1.046 268 Y CB 0.997 39.517 38.460 0.101 0.000 1.303 268 Y HN -0.199 nan 8.280 nan 0.000 0.460 269 A N 2.538 125.467 122.820 0.182 0.000 2.311 269 A HA 0.690 5.021 4.320 0.018 0.000 0.306 269 A C -2.087 175.627 177.584 0.216 0.000 1.189 269 A CA -0.615 51.474 52.037 0.088 0.000 0.791 269 A CB 1.012 20.053 19.000 0.069 0.000 1.172 269 A HN 0.871 nan 8.150 nan 0.000 0.481 270 L N 2.514 123.853 121.223 0.193 0.000 2.322 270 L HA 0.785 5.136 4.340 0.018 0.000 0.281 270 L C -0.416 176.548 176.870 0.157 0.000 1.014 270 L CA 0.400 55.382 54.840 0.237 0.000 0.815 270 L CB 2.021 44.245 42.059 0.276 0.000 1.247 270 L HN 0.559 nan 8.230 nan 0.000 0.421 271 T N 4.129 118.785 114.554 0.170 0.000 2.809 271 T HA 0.471 4.832 4.350 0.018 0.000 0.284 271 T C -0.777 174.019 174.700 0.160 0.000 0.992 271 T CA -0.498 61.681 62.100 0.132 0.000 0.957 271 T CB 1.007 69.934 68.868 0.098 0.000 0.942 271 T HN 0.591 nan 8.240 nan 0.000 0.439 272 E N 1.986 122.285 120.200 0.164 0.000 2.166 272 E HA 0.626 4.987 4.350 0.018 0.000 0.275 272 E C -0.137 176.566 176.600 0.171 0.000 0.941 272 E CA -0.866 55.669 56.400 0.226 0.000 0.784 272 E CB 1.855 31.757 29.700 0.336 0.000 1.115 272 E HN 0.497 nan 8.360 nan 0.000 0.399 273 V N -0.987 119.009 119.914 0.136 0.000 3.145 273 V HA 0.671 4.801 4.120 0.018 0.000 0.311 273 V C 0.920 177.109 176.094 0.160 0.000 1.238 273 V CA -0.286 62.079 62.300 0.107 0.000 1.066 273 V CB 1.107 32.955 31.823 0.041 0.000 1.144 273 V HN 0.727 nan 8.190 nan 0.000 0.465 274 A N 0.291 123.181 122.820 0.117 0.000 1.940 274 A HA -0.059 4.272 4.320 0.018 0.000 0.219 274 A C 1.875 179.551 177.584 0.154 0.000 1.176 274 A CA 2.642 54.761 52.037 0.138 0.000 0.631 274 A CB -1.084 17.965 19.000 0.083 0.000 0.814 274 A HN 1.612 nan 8.150 nan 0.000 0.446 275 T N -4.788 109.802 114.554 0.060 0.000 3.092 275 T HA 0.528 4.889 4.350 0.018 0.000 0.258 275 T C 0.682 175.292 174.700 -0.150 0.000 1.031 275 T CA 0.823 62.925 62.100 0.003 0.000 0.925 275 T CB 0.360 69.212 68.868 -0.028 0.000 1.036 275 T HN 1.434 nan 8.240 nan 0.000 0.544 276 G N 1.317 109.918 108.800 -0.332 0.000 2.441 276 G HA2 0.417 4.388 3.960 0.018 0.000 0.222 276 G HA3 0.417 4.388 3.960 0.018 0.000 0.222 276 G C -1.736 172.719 174.900 -0.741 0.000 1.254 276 G CA -0.429 44.175 45.100 -0.826 0.000 0.959 276 G HN 0.782 nan 8.290 nan 0.000 0.474 277 F N -0.998 118.544 119.950 -0.679 0.000 2.741 277 F HA 0.803 5.341 4.527 0.018 0.000 0.313 277 F C -2.053 173.626 175.800 -0.201 0.000 1.153 277 F CA -1.258 56.500 58.000 -0.404 0.000 0.931 277 F CB 1.430 40.170 39.000 -0.433 0.000 1.335 277 F HN 0.476 nan 8.300 nan 0.000 0.460 278 D N 1.706 122.183 120.400 0.128 0.000 2.787 278 D HA 0.621 5.272 4.640 0.018 0.000 0.246 278 D C -1.623 174.870 176.300 0.322 0.000 1.150 278 D CA -0.275 53.801 54.000 0.126 0.000 0.864 278 D CB 2.743 43.577 40.800 0.056 0.000 1.481 278 D HN 0.851 nan 8.370 nan 0.000 0.509 279 L N 2.523 123.983 121.223 0.395 0.000 2.406 279 L HA 0.525 4.876 4.340 0.018 0.000 0.272 279 L C -1.426 175.722 176.870 0.464 0.000 0.980 279 L CA -0.643 54.454 54.840 0.429 0.000 0.831 279 L CB 0.930 43.238 42.059 0.415 0.000 1.253 279 L HN 0.419 nan 8.230 nan 0.000 0.406 280 K N 5.073 125.690 120.400 0.361 0.000 2.316 280 K HA 0.604 4.934 4.320 0.018 0.000 0.251 280 K C -1.391 175.404 176.600 0.326 0.000 0.934 280 K CA -0.876 55.590 56.287 0.298 0.000 0.802 280 K CB 2.100 34.682 32.500 0.136 0.000 1.171 280 K HN 0.494 nan 8.250 nan 0.000 0.426 281 L N 3.346 124.768 121.223 0.331 0.000 2.416 281 L HA 0.150 4.501 4.340 0.018 0.000 0.272 281 L C 0.918 177.897 176.870 0.181 0.000 1.161 281 L CA -0.414 54.604 54.840 0.296 0.000 0.845 281 L CB 0.932 43.176 42.059 0.309 0.000 1.119 281 L HN 0.954 nan 8.230 nan 0.000 0.464 282 T N -2.130 112.519 114.554 0.158 0.000 2.771 282 T HA 0.079 4.440 4.350 0.018 0.000 0.290 282 T C 0.808 175.559 174.700 0.085 0.000 1.005 282 T CA -0.719 61.437 62.100 0.094 0.000 0.944 282 T CB 0.902 69.810 68.868 0.067 0.000 1.147 282 T HN 0.497 nan 8.240 nan 0.000 0.534 283 D N 0.512 120.946 120.400 0.057 0.000 2.149 283 D HA -0.061 4.590 4.640 0.018 0.000 0.198 283 D C 2.340 178.674 176.300 0.058 0.000 0.990 283 D CA 1.696 55.727 54.000 0.052 0.000 0.839 283 D CB -0.855 39.966 40.800 0.034 0.000 0.948 283 D HN 0.711 nan 8.370 nan 0.000 0.460 284 A N 0.600 123.455 122.820 0.057 0.000 1.902 284 A HA -0.026 4.305 4.320 0.018 0.000 0.217 284 A C 2.378 180.010 177.584 0.080 0.000 1.181 284 A CA 2.077 54.149 52.037 0.058 0.000 0.623 284 A CB -0.994 18.035 19.000 0.049 0.000 0.818 284 A HN 0.316 nan 8.150 nan 0.000 0.443 285 G N -0.411 108.456 108.800 0.112 0.000 2.403 285 G HA2 -0.081 3.890 3.960 0.018 0.000 0.216 285 G HA3 -0.081 3.890 3.960 0.018 0.000 0.216 285 G C 1.528 176.509 174.900 0.135 0.000 1.154 285 G CA 0.853 46.040 45.100 0.144 0.000 0.784 285 G HN 0.417 nan 8.290 nan 0.000 0.538 286 L N 0.798 122.097 121.223 0.127 0.000 2.131 286 L HA -0.077 4.274 4.340 0.018 0.000 0.210 286 L C 3.332 180.247 176.870 0.076 0.000 1.092 286 L CA 0.893 55.803 54.840 0.117 0.000 0.759 286 L CB -0.285 41.836 42.059 0.104 0.000 0.903 286 L HN 0.304 nan 8.230 nan 0.000 0.435 287 A N -0.114 122.743 122.820 0.062 0.000 2.019 287 A HA -0.197 4.134 4.320 0.018 0.000 0.219 287 A C 2.226 179.832 177.584 0.036 0.000 1.164 287 A CA 1.475 53.536 52.037 0.041 0.000 0.644 287 A CB -0.273 18.749 19.000 0.036 0.000 0.805 287 A HN 0.365 nan 8.150 nan 0.000 0.449 288 K N -0.597 119.833 120.400 0.051 0.000 2.400 288 K HA 0.056 4.387 4.320 0.018 0.000 0.194 288 K C 1.412 178.034 176.600 0.038 0.000 1.033 288 K CA 1.069 57.382 56.287 0.043 0.000 1.021 288 K CB 0.240 32.772 32.500 0.053 0.000 0.808 288 K HN 0.528 nan 8.250 nan 0.000 0.505 289 V N -2.718 117.223 119.914 0.046 0.000 3.572 289 V HA 0.196 4.327 4.120 0.018 0.000 0.260 289 V C 0.216 176.289 176.094 -0.035 0.000 1.324 289 V CA -0.436 61.880 62.300 0.028 0.000 1.068 289 V CB -0.043 31.833 31.823 0.088 0.000 0.837 289 V HN 0.015 nan 8.190 nan 0.000 0.450 290 N N 1.803 120.482 118.700 -0.035 0.000 2.515 290 N HA 0.263 5.014 4.740 0.018 0.000 0.279 290 N C 0.135 175.611 175.510 -0.056 0.000 1.164 290 N CA 0.611 53.611 53.050 -0.083 0.000 0.982 290 N CB 0.815 39.272 38.487 -0.049 0.000 1.170 290 N HN 0.409 nan 8.380 nan 0.000 0.474 291 D N 0.092 120.451 120.400 -0.069 0.000 2.708 291 D HA -0.174 4.477 4.640 0.018 0.000 0.236 291 D C -0.800 175.481 176.300 -0.030 0.000 1.146 291 D CA 0.956 54.931 54.000 -0.041 0.000 0.662 291 D CB -0.427 40.358 40.800 -0.024 0.000 1.059 291 D HN 0.334 nan 8.370 nan 0.000 0.428 292 Q N -0.099 119.678 119.800 -0.037 0.000 2.248 292 Q HA 0.338 4.689 4.340 0.018 0.000 0.263 292 Q C 1.426 177.412 176.000 -0.023 0.000 1.007 292 Q CA -0.549 55.239 55.803 -0.025 0.000 0.877 292 Q CB 1.010 29.735 28.738 -0.023 0.000 1.315 292 Q HN 0.364 nan 8.270 nan 0.000 0.454 293 N N -0.746 117.945 118.700 -0.016 0.000 2.398 293 N HA 0.079 4.830 4.740 0.018 0.000 0.188 293 N C -0.589 174.914 175.510 -0.012 0.000 1.122 293 N CA 0.188 53.230 53.050 -0.013 0.000 0.866 293 N CB 0.506 38.988 38.487 -0.008 0.000 0.970 293 N HN 0.423 nan 8.380 nan 0.000 0.462 294 A N -0.415 122.396 122.820 -0.014 0.000 2.594 294 A HA 0.436 4.767 4.320 0.018 0.000 0.291 294 A C -0.901 176.674 177.584 -0.016 0.000 1.105 294 A CA -0.785 51.245 52.037 -0.012 0.000 0.694 294 A CB 1.015 20.009 19.000 -0.009 0.000 1.291 294 A HN 0.231 nan 8.150 nan 0.000 0.410 295 E N 0.801 120.992 120.200 -0.014 0.000 2.502 295 E HA 0.114 4.474 4.350 0.018 0.000 0.261 295 E C -0.600 175.992 176.600 -0.014 0.000 0.974 295 E CA 0.319 56.710 56.400 -0.015 0.000 0.936 295 E CB 0.399 30.092 29.700 -0.011 0.000 0.926 295 E HN 0.314 nan 8.360 nan 0.000 0.459 296 K N 2.753 123.144 120.400 -0.014 0.000 2.207 296 K HA 0.331 4.662 4.320 0.018 0.000 0.255 296 K C -0.904 175.690 176.600 -0.009 0.000 0.941 296 K CA -0.653 55.629 56.287 -0.009 0.000 0.825 296 K CB 2.080 34.579 32.500 -0.001 0.000 1.119 296 K HN 0.391 nan 8.250 nan 0.000 0.430 297 T N 1.615 116.159 114.554 -0.016 0.000 2.772 297 T HA 0.313 4.674 4.350 0.018 0.000 0.288 297 T C -0.129 174.544 174.700 -0.045 0.000 0.994 297 T CA -0.581 61.501 62.100 -0.030 0.000 0.951 297 T CB 0.977 69.825 68.868 -0.033 0.000 0.933 297 T HN 0.117 nan 8.240 nan 0.000 0.447 298 V N 4.336 124.214 119.914 -0.060 0.000 2.439 298 V HA 0.503 4.634 4.120 0.018 0.000 0.282 298 V C 0.223 176.197 176.094 -0.201 0.000 1.039 298 V CA -0.707 61.513 62.300 -0.134 0.000 0.913 298 V CB 1.408 33.141 31.823 -0.149 0.000 0.983 298 V HN 0.709 nan 8.190 nan 0.000 0.460 299 K N 5.071 125.342 120.400 -0.215 0.000 2.426 299 K HA 0.687 5.018 4.320 0.018 0.000 0.254 299 K C -1.492 174.962 176.600 -0.244 0.000 0.936 299 K CA -0.609 55.560 56.287 -0.196 0.000 0.801 299 K CB 1.526 33.955 32.500 -0.119 0.000 1.139 299 K HN 0.646 nan 8.250 nan 0.000 0.424 300 I N 3.758 124.188 120.570 -0.234 0.000 2.406 300 I HA 0.260 4.440 4.170 0.018 0.000 0.290 300 I C -0.135 175.975 176.117 -0.012 0.000 0.999 300 I CA -0.707 60.483 61.300 -0.184 0.000 1.124 300 I CB 2.084 39.948 38.000 -0.227 0.000 1.289 300 I HN 0.694 nan 8.210 nan 0.000 0.441 301 T N 2.781 117.336 114.554 0.001 0.000 2.908 301 T HA 0.822 5.182 4.350 0.018 0.000 0.290 301 T C -0.783 174.013 174.700 0.160 0.000 1.034 301 T CA -0.639 61.489 62.100 0.046 0.000 1.010 301 T CB 2.052 70.909 68.868 -0.019 0.000 1.068 301 T HN 0.628 nan 8.240 nan 0.000 0.481 302 Y N -1.335 119.009 120.300 0.073 0.000 2.814 302 Y HA 0.712 5.273 4.550 0.017 0.000 0.348 302 Y C -1.054 174.957 175.900 0.186 0.000 1.245 302 Y CA -1.048 57.105 58.100 0.089 0.000 1.086 302 Y CB 0.477 39.020 38.460 0.137 0.000 1.373 302 Y HN 1.021 nan 8.280 nan 0.000 0.451 303 S N 1.241 117.105 115.700 0.274 0.000 2.632 303 S HA 1.021 5.501 4.470 0.018 0.000 0.289 303 S C -1.012 173.801 174.600 0.355 0.000 1.115 303 S CA -0.306 58.019 58.200 0.208 0.000 0.889 303 S CB 1.946 65.188 63.200 0.069 0.000 1.116 303 S HN 1.784 nan 8.310 nan 0.000 0.486 304 A N 0.608 123.623 122.820 0.325 0.000 2.556 304 A HA 0.843 5.174 4.320 0.018 0.000 0.294 304 A C -0.630 177.041 177.584 0.145 0.000 1.091 304 A CA -0.845 51.359 52.037 0.277 0.000 0.704 304 A CB 1.488 20.726 19.000 0.396 0.000 1.300 304 A HN 0.809 nan 8.150 nan 0.000 0.406 305 T N 1.556 116.165 114.554 0.092 0.000 2.779 305 T HA 0.461 4.821 4.350 0.018 0.000 0.280 305 T C -0.414 174.306 174.700 0.033 0.000 0.987 305 T CA -0.271 61.849 62.100 0.034 0.000 0.966 305 T CB 0.954 69.831 68.868 0.016 0.000 0.933 305 T HN 0.591 nan 8.240 nan 0.000 0.442 306 L N 5.203 126.424 121.223 -0.004 0.000 2.477 306 L HA 0.339 4.690 4.340 0.018 0.000 0.272 306 L C 0.266 177.142 176.870 0.011 0.000 1.157 306 L CA 0.086 54.927 54.840 0.003 0.000 0.889 306 L CB -0.248 41.799 42.059 -0.021 0.000 1.158 306 L HN 0.789 nan 8.230 nan 0.000 0.473 307 N N 1.240 119.951 118.700 0.018 0.000 2.619 307 N HA 0.334 5.085 4.740 0.018 0.000 0.294 307 N C -0.044 175.473 175.510 0.011 0.000 1.279 307 N CA -0.345 52.715 53.050 0.015 0.000 0.867 307 N CB 0.415 38.914 38.487 0.021 0.000 1.329 307 N HN 0.500 nan 8.380 nan 0.000 0.557 308 D N -1.301 119.105 120.400 0.010 0.000 2.352 308 D HA -0.051 4.600 4.640 0.018 0.000 0.232 308 D C 0.384 176.687 176.300 0.005 0.000 1.055 308 D CA 0.699 54.703 54.000 0.007 0.000 0.891 308 D CB -0.134 40.670 40.800 0.007 0.000 0.897 308 D HN 0.593 nan 8.370 nan 0.000 0.529 309 K N 0.045 120.448 120.400 0.006 0.000 2.365 309 K HA 0.226 4.557 4.320 0.018 0.000 0.197 309 K C 0.928 177.525 176.600 -0.004 0.000 1.042 309 K CA 0.235 56.523 56.287 0.002 0.000 0.987 309 K CB 0.294 32.797 32.500 0.005 0.000 0.779 309 K HN 0.163 nan 8.250 nan 0.000 0.484 310 A N 1.865 124.682 122.820 -0.004 0.000 2.498 310 A HA 0.201 4.532 4.320 0.018 0.000 0.239 310 A C -0.005 177.566 177.584 -0.021 0.000 1.068 310 A CA 0.094 52.123 52.037 -0.014 0.000 0.766 310 A CB -0.022 18.970 19.000 -0.014 0.000 1.003 310 A HN 0.182 nan 8.150 nan 0.000 0.497 311 I N 2.627 123.178 120.570 -0.032 0.000 2.404 311 I HA 0.273 4.454 4.170 0.018 0.000 0.293 311 I C 0.243 176.329 176.117 -0.052 0.000 0.992 311 I CA -1.031 60.251 61.300 -0.031 0.000 1.149 311 I CB 1.897 39.882 38.000 -0.026 0.000 1.315 311 I HN 0.622 nan 8.210 nan 0.000 0.446 312 V N 2.825 122.714 119.914 -0.041 0.000 2.720 312 V HA 0.084 4.214 4.120 0.018 0.000 0.307 312 V C 0.677 176.725 176.094 -0.076 0.000 1.071 312 V CA 0.007 62.268 62.300 -0.064 0.000 1.199 312 V CB 0.228 32.051 31.823 0.001 0.000 0.900 312 V HN 1.062 nan 8.190 nan 0.000 0.494 313 E N 0.265 120.348 120.200 -0.195 0.000 3.916 313 E HA -0.166 4.195 4.350 0.018 0.000 0.331 313 E C -0.076 176.467 176.600 -0.094 0.000 0.729 313 E CA 0.908 57.227 56.400 -0.136 0.000 1.222 313 E CB -1.288 28.445 29.700 0.055 0.000 1.633 313 E HN 0.733 nan 8.360 nan 0.000 0.437 314 V N 1.750 121.605 119.914 -0.099 0.000 2.357 314 V HA 0.333 4.464 4.120 0.018 0.000 0.284 314 V C -1.991 174.062 176.094 -0.069 0.000 1.018 314 V CA -1.620 60.641 62.300 -0.065 0.000 0.841 314 V CB 1.249 33.041 31.823 -0.051 0.000 0.991 314 V HN -0.061 nan 8.190 nan 0.000 0.437 315 P HA 0.277 nan 4.420 nan 0.000 0.272 315 P C -0.529 176.765 177.300 -0.010 0.000 1.240 315 P CA -0.274 62.813 63.100 -0.021 0.000 0.791 315 P CB 0.756 32.459 31.700 0.006 0.000 0.978 316 E N 0.060 120.275 120.200 0.025 0.000 2.244 316 E HA 0.620 4.981 4.350 0.018 0.000 0.266 316 E C -0.509 176.135 176.600 0.074 0.000 0.914 316 E CA -0.482 55.940 56.400 0.036 0.000 0.794 316 E CB 2.338 32.068 29.700 0.050 0.000 1.210 316 E HN 0.293 nan 8.360 nan 0.000 0.414 317 S N 0.761 116.489 115.700 0.047 0.000 2.752 317 S HA 0.530 5.011 4.470 0.018 0.000 0.284 317 S C -1.613 172.987 174.600 -0.000 0.000 1.189 317 S CA -0.734 57.495 58.200 0.049 0.000 0.835 317 S CB 1.209 64.421 63.200 0.018 0.000 1.192 317 S HN 0.672 nan 8.310 nan 0.000 0.506 318 N N 0.703 119.385 118.700 -0.030 0.000 2.647 318 N HA 0.442 5.193 4.740 0.018 0.000 0.266 318 N C -2.568 172.892 175.510 -0.084 0.000 1.373 318 N CA -0.638 52.359 53.050 -0.087 0.000 0.807 318 N CB 1.763 40.158 38.487 -0.153 0.000 1.513 318 N HN 0.735 nan 8.380 nan 0.000 0.505 319 D N -0.343 119.988 120.400 -0.116 0.000 2.896 319 D HA 0.464 5.115 4.640 0.018 0.000 0.241 319 D C -1.195 175.031 176.300 -0.124 0.000 1.188 319 D CA -0.456 53.482 54.000 -0.104 0.000 0.879 319 D CB 2.053 42.785 40.800 -0.114 0.000 1.553 319 D HN 0.248 nan 8.370 nan 0.000 0.515 320 V N 1.127 120.999 119.914 -0.071 0.000 2.823 320 V HA 0.664 4.795 4.120 0.018 0.000 0.312 320 V C 0.062 176.162 176.094 0.010 0.000 1.072 320 V CA -0.496 61.777 62.300 -0.045 0.000 0.937 320 V CB 2.106 33.942 31.823 0.022 0.000 1.013 320 V HN 0.897 nan 8.190 nan 0.000 0.430 321 T N 0.556 115.127 114.554 0.028 0.000 2.893 321 T HA 0.688 5.049 4.350 0.018 0.000 0.291 321 T C -1.098 173.673 174.700 0.118 0.000 1.028 321 T CA -0.496 61.643 62.100 0.066 0.000 0.995 321 T CB 1.776 70.660 68.868 0.027 0.000 1.051 321 T HN 0.374 nan 8.240 nan 0.000 0.470 322 F N 3.098 123.000 119.950 -0.079 0.000 2.361 322 F HA 0.476 5.012 4.527 0.014 0.000 0.364 322 F C -0.499 175.208 175.800 -0.155 0.000 1.117 322 F CA -1.596 56.238 58.000 -0.278 0.000 1.071 322 F CB 0.665 39.483 39.000 -0.303 0.000 1.188 322 F HN 0.562 nan 8.300 nan 0.000 0.464 323 N N 7.504 125.829 118.700 -0.624 0.000 2.437 323 N HA 0.260 5.011 4.740 0.018 0.000 0.259 323 N C -1.327 173.697 175.510 -0.810 0.000 0.983 323 N CA -0.148 52.575 53.050 -0.546 0.000 0.937 323 N CB 1.794 40.069 38.487 -0.353 0.000 1.122 323 N HN 0.682 nan 8.380 nan 0.000 0.499 324 Y N -0.565 119.180 120.300 -0.925 0.000 2.655 324 Y HA 0.837 5.393 4.550 0.012 0.000 0.336 324 Y C -0.241 175.256 175.900 -0.672 0.000 1.154 324 Y CA -1.048 56.457 58.100 -0.993 0.000 1.055 324 Y CB 1.283 38.864 38.460 -1.465 0.000 1.295 324 Y HN 0.584 nan 8.280 nan 0.000 0.465 325 G N 0.834 109.223 108.800 -0.686 0.000 2.321 325 G HA2 0.128 4.099 3.960 0.018 0.000 0.298 325 G HA3 0.128 4.099 3.960 0.018 0.000 0.298 325 G C -1.254 173.548 174.900 -0.164 0.000 1.385 325 G CA -0.848 43.938 45.100 -0.523 0.000 0.856 325 G HN 0.595 nan 8.290 nan 0.000 0.584 326 N N 0.124 118.792 118.700 -0.053 0.000 2.457 326 N HA 0.044 4.795 4.740 0.018 0.000 0.180 326 N C 0.445 175.943 175.510 -0.020 0.000 1.050 326 N CA 0.497 53.572 53.050 0.040 0.000 0.906 326 N CB 0.053 38.574 38.487 0.057 0.000 0.968 326 N HN 0.443 nan 8.380 nan 0.000 0.445 327 N N 0.553 119.203 118.700 -0.083 0.000 2.443 327 N HA 0.345 5.096 4.740 0.018 0.000 0.293 327 N C -2.702 172.721 175.510 -0.145 0.000 1.159 327 N CA -1.529 51.468 53.050 -0.088 0.000 0.904 327 N CB 0.741 39.179 38.487 -0.083 0.000 1.214 327 N HN -0.126 nan 8.380 nan 0.000 0.513 328 P HA 0.027 nan 4.420 nan 0.000 0.264 328 P C -0.767 176.300 177.300 -0.388 0.000 1.183 328 P CA 0.468 63.410 63.100 -0.263 0.000 0.763 328 P CB 0.392 31.950 31.700 -0.236 0.000 0.807 329 D N 0.781 120.883 120.400 -0.496 0.000 2.362 329 D HA 0.264 4.915 4.640 0.018 0.000 0.247 329 D C 0.050 175.922 176.300 -0.713 0.000 1.050 329 D CA -0.369 53.326 54.000 -0.508 0.000 0.839 329 D CB 0.749 41.292 40.800 -0.427 0.000 1.283 329 D HN 0.388 nan 8.370 nan 0.000 0.477 330 H N 1.111 119.856 119.070 -0.542 0.000 2.594 330 H HA 0.335 4.901 4.556 0.018 0.000 0.279 330 H C 0.970 175.987 175.328 -0.518 0.000 1.042 330 H CA -0.302 55.264 56.048 -0.802 0.000 1.177 330 H CB 0.989 29.590 29.762 -1.934 0.000 1.524 330 H HN 0.317 nan 8.280 nan 0.000 0.537 331 G N 0.554 109.207 108.800 -0.244 0.000 2.572 331 G HA2 0.345 4.315 3.960 0.018 0.000 0.261 331 G HA3 0.345 4.315 3.960 0.018 0.000 0.261 331 G C -0.063 174.790 174.900 -0.078 0.000 1.197 331 G CA -0.352 44.678 45.100 -0.117 0.000 0.870 331 G HN 0.504 nan 8.290 nan 0.000 0.548 332 N N -1.839 116.888 118.700 0.046 0.000 3.449 332 N HA 0.441 5.192 4.740 0.018 0.000 0.312 332 N C -0.933 174.690 175.510 0.187 0.000 1.582 332 N CA -0.725 52.367 53.050 0.070 0.000 0.850 332 N CB 1.161 39.680 38.487 0.053 0.000 1.822 332 N HN 0.480 nan 8.380 nan 0.000 0.577 333 T N -0.172 114.415 114.554 0.056 0.000 2.928 333 T HA 0.586 4.947 4.350 0.018 0.000 0.284 333 T C -2.645 171.861 174.700 -0.324 0.000 1.008 333 T CA -1.762 60.283 62.100 -0.092 0.000 1.057 333 T CB 0.598 69.385 68.868 -0.134 0.000 1.018 333 T HN 0.334 nan 8.240 nan 0.000 0.493 334 P HA 0.195 nan 4.420 nan 0.000 0.266 334 P C -1.164 175.934 177.300 -0.335 0.000 1.195 334 P CA -0.143 62.420 63.100 -0.894 0.000 0.768 334 P CB 0.343 31.623 31.700 -0.700 0.000 0.838 335 K N 4.650 124.942 120.400 -0.179 0.000 2.263 335 K HA 0.410 4.740 4.320 0.018 0.000 0.272 335 K C -2.348 174.220 176.600 -0.054 0.000 1.033 335 K CA -1.857 54.382 56.287 -0.081 0.000 0.884 335 K CB -0.088 32.405 32.500 -0.011 0.000 1.107 335 K HN 0.279 nan 8.250 nan 0.000 0.460 336 P HA 0.136 nan 4.420 nan 0.000 0.272 336 P C -0.801 176.493 177.300 -0.010 0.000 1.223 336 P CA -0.351 62.722 63.100 -0.045 0.000 0.784 336 P CB 0.616 32.277 31.700 -0.065 0.000 0.923 337 N N 0.715 119.425 118.700 0.015 0.000 2.396 337 N HA 0.265 5.016 4.740 0.018 0.000 0.275 337 N C -1.267 174.286 175.510 0.072 0.000 1.218 337 N CA -0.719 52.355 53.050 0.039 0.000 0.812 337 N CB 1.731 40.252 38.487 0.057 0.000 1.592 337 N HN 0.099 nan 8.380 nan 0.000 0.480 338 K N 1.350 121.789 120.400 0.065 0.000 2.098 338 K HA 0.467 4.798 4.320 0.018 0.000 0.257 338 K C -2.177 174.486 176.600 0.105 0.000 0.999 338 K CA -1.424 54.923 56.287 0.100 0.000 0.924 338 K CB 0.526 33.059 32.500 0.056 0.000 1.028 338 K HN 0.407 nan 8.250 nan 0.000 0.466 339 P HA -0.031 nan 4.420 nan 0.000 0.274 339 P C -0.931 176.396 177.300 0.045 0.000 1.260 339 P CA -0.437 62.696 63.100 0.056 0.000 0.793 339 P CB 0.317 32.037 31.700 0.033 0.000 1.048 340 N N -0.711 118.006 118.700 0.028 0.000 2.327 340 N HA 0.005 4.756 4.740 0.018 0.000 0.257 340 N C 0.815 176.338 175.510 0.022 0.000 1.281 340 N CA 0.001 53.065 53.050 0.023 0.000 0.942 340 N CB -0.539 37.958 38.487 0.016 0.000 1.199 340 N HN 0.365 nan 8.380 nan 0.000 0.532 341 E N -1.019 119.192 120.200 0.018 0.000 2.267 341 E HA -0.181 4.180 4.350 0.018 0.000 0.197 341 E C 0.302 176.910 176.600 0.014 0.000 0.998 341 E CA 1.147 57.557 56.400 0.017 0.000 0.830 341 E CB -0.512 29.196 29.700 0.014 0.000 0.751 341 E HN 0.620 nan 8.360 nan 0.000 0.491 342 N N -0.648 118.058 118.700 0.011 0.000 2.336 342 N HA 0.064 4.815 4.740 0.018 0.000 0.189 342 N C 0.825 176.337 175.510 0.005 0.000 1.113 342 N CA 0.442 53.496 53.050 0.007 0.000 0.858 342 N CB 1.060 39.550 38.487 0.004 0.000 0.970 342 N HN 0.174 nan 8.380 nan 0.000 0.471 343 G N 0.396 109.200 108.800 0.007 0.000 2.141 343 G HA2 -0.220 3.751 3.960 0.018 0.000 0.242 343 G HA3 -0.220 3.751 3.960 0.018 0.000 0.242 343 G C -0.845 174.040 174.900 -0.024 0.000 0.982 343 G CA -0.271 44.828 45.100 -0.001 0.000 0.662 343 G HN 0.254 nan 8.290 nan 0.000 0.527 344 D N -0.236 120.156 120.400 -0.013 0.000 2.175 344 D HA 0.628 5.279 4.640 0.018 0.000 0.248 344 D C -0.206 176.089 176.300 -0.009 0.000 1.047 344 D CA -0.170 53.820 54.000 -0.016 0.000 0.883 344 D CB 2.056 42.853 40.800 -0.004 0.000 1.180 344 D HN 0.205 nan 8.370 nan 0.000 0.438 345 L N 1.632 122.854 121.223 -0.002 0.000 2.441 345 L HA 0.334 4.685 4.340 0.018 0.000 0.270 345 L C -0.909 176.039 176.870 0.130 0.000 0.973 345 L CA -0.191 54.678 54.840 0.049 0.000 0.842 345 L CB 1.944 43.993 42.059 -0.018 0.000 1.239 345 L HN 0.179 nan 8.230 nan 0.000 0.406 346 T N 5.564 120.171 114.554 0.089 0.000 2.771 346 T HA 0.545 4.906 4.350 0.018 0.000 0.281 346 T C -0.766 173.891 174.700 -0.070 0.000 0.982 346 T CA -0.254 61.850 62.100 0.007 0.000 0.978 346 T CB 1.233 70.085 68.868 -0.026 0.000 0.930 346 T HN 0.489 nan 8.240 nan 0.000 0.447 347 L N 3.905 124.934 121.223 -0.322 0.000 2.275 347 L HA 0.603 4.953 4.340 0.018 0.000 0.288 347 L C -0.234 176.403 176.870 -0.388 0.000 1.046 347 L CA 0.247 54.742 54.840 -0.575 0.000 0.805 347 L CB 1.127 42.374 42.059 -1.352 0.000 1.193 347 L HN 0.576 nan 8.230 nan 0.000 0.426 348 T N 5.053 119.433 114.554 -0.290 0.000 2.807 348 T HA 0.437 4.798 4.350 0.018 0.000 0.279 348 T C -0.753 173.806 174.700 -0.236 0.000 0.993 348 T CA -0.627 61.346 62.100 -0.210 0.000 0.970 348 T CB 1.257 70.048 68.868 -0.129 0.000 0.950 348 T HN 0.550 nan 8.240 nan 0.000 0.441 349 K N 2.191 122.465 120.400 -0.209 0.000 2.324 349 K HA 0.678 5.009 4.320 0.018 0.000 0.253 349 K C -0.467 176.013 176.600 -0.201 0.000 0.932 349 K CA -0.610 55.522 56.287 -0.257 0.000 0.799 349 K CB 1.292 33.632 32.500 -0.266 0.000 1.154 349 K HN 0.792 nan 8.250 nan 0.000 0.425 350 T N -0.793 113.586 114.554 -0.292 0.000 2.916 350 T HA 0.639 5.000 4.350 0.018 0.000 0.292 350 T C -1.184 173.306 174.700 -0.350 0.000 1.064 350 T CA -0.840 61.152 62.100 -0.179 0.000 1.011 350 T CB 0.822 69.606 68.868 -0.139 0.000 1.152 350 T HN 0.537 nan 8.240 nan 0.000 0.510 351 W N 0.700 121.896 121.300 -0.172 0.000 2.883 351 W HA 0.649 5.318 4.660 0.015 0.000 0.335 351 W C -0.764 175.629 176.519 -0.211 0.000 1.083 351 W CA -0.808 56.435 57.345 -0.170 0.000 1.233 351 W CB 2.013 31.392 29.460 -0.134 0.000 1.412 351 W HN 0.771 nan 8.180 nan 0.000 0.490 352 V N -0.570 119.307 119.914 -0.062 0.000 3.078 352 V HA 0.716 4.847 4.120 0.018 0.000 0.311 352 V C -0.369 175.685 176.094 -0.065 0.000 1.138 352 V CA -1.060 61.114 62.300 -0.209 0.000 1.007 352 V CB 1.632 33.068 31.823 -0.646 0.000 1.045 352 V HN 0.593 nan 8.190 nan 0.000 0.432 353 D N 2.334 122.705 120.400 -0.049 0.000 2.447 353 D HA 0.526 5.177 4.640 0.018 0.000 0.265 353 D C 1.317 177.661 176.300 0.073 0.000 1.250 353 D CA 0.125 54.141 54.000 0.026 0.000 1.046 353 D CB 0.870 41.681 40.800 0.018 0.000 1.095 353 D HN 0.877 nan 8.370 nan 0.000 0.555 354 A N -0.830 122.058 122.820 0.114 0.000 2.024 354 A HA -0.127 4.203 4.320 0.018 0.000 0.220 354 A C 2.003 179.734 177.584 0.246 0.000 1.164 354 A CA 2.401 54.565 52.037 0.211 0.000 0.643 354 A CB -1.408 17.670 19.000 0.131 0.000 0.806 354 A HN 0.747 nan 8.150 nan 0.000 0.451 355 T N -4.898 109.740 114.554 0.140 0.000 3.100 355 T HA 0.384 4.745 4.350 0.018 0.000 0.253 355 T C 1.397 176.165 174.700 0.114 0.000 1.118 355 T CA 1.127 63.304 62.100 0.129 0.000 1.058 355 T CB 0.064 68.970 68.868 0.064 0.000 0.953 355 T HN 1.692 nan 8.240 nan 0.000 0.515 356 G N 0.916 109.705 108.800 -0.018 0.000 2.175 356 G HA2 0.001 3.972 3.960 0.018 0.000 0.244 356 G HA3 0.001 3.972 3.960 0.018 0.000 0.244 356 G C 0.228 174.956 174.900 -0.287 0.000 0.982 356 G CA -0.163 44.720 45.100 -0.362 0.000 0.641 356 G HN 1.171 nan 8.290 nan 0.000 0.527 357 A N 0.795 123.524 122.820 -0.152 0.000 2.363 357 A HA 0.720 5.051 4.320 0.018 0.000 0.270 357 A C -1.676 175.835 177.584 -0.121 0.000 1.121 357 A CA -1.076 50.895 52.037 -0.110 0.000 0.800 357 A CB 0.433 19.401 19.000 -0.054 0.000 1.052 357 A HN 0.131 nan 8.150 nan 0.000 0.493 358 P HA 0.232 nan 4.420 nan 0.000 0.266 358 P C -0.469 176.809 177.300 -0.038 0.000 1.195 358 P CA 0.559 63.615 63.100 -0.075 0.000 0.768 358 P CB 0.294 31.958 31.700 -0.060 0.000 0.838 359 I N -0.272 120.296 120.570 -0.004 0.000 3.074 359 I HA 0.702 4.883 4.170 0.018 0.000 0.310 359 I C -2.789 173.300 176.117 -0.047 0.000 1.153 359 I CA -3.379 57.914 61.300 -0.012 0.000 0.993 359 I CB 1.841 39.853 38.000 0.020 0.000 1.237 359 I HN 0.043 nan 8.210 nan 0.000 0.443 360 P HA 0.198 nan 4.420 nan 0.000 0.270 360 P C -0.466 176.530 177.300 -0.506 0.000 1.223 360 P CA -0.226 62.740 63.100 -0.224 0.000 0.785 360 P CB 0.445 32.032 31.700 -0.188 0.000 0.923 361 A N 1.678 124.023 122.820 -0.791 0.000 2.567 361 A HA 0.267 4.598 4.320 0.018 0.000 0.240 361 A C 1.722 178.463 177.584 -1.404 0.000 1.053 361 A CA 0.676 51.651 52.037 -1.770 0.000 0.755 361 A CB -0.726 17.633 19.000 -1.067 0.000 0.978 361 A HN 0.723 nan 8.150 nan 0.000 0.507 362 G N 1.248 108.837 108.800 -2.018 0.000 2.430 362 G HA2 0.448 4.419 3.960 0.018 0.000 0.216 362 G HA3 0.448 4.419 3.960 0.018 0.000 0.216 362 G C 0.539 175.087 174.900 -0.588 0.000 1.146 362 G CA 1.239 45.782 45.100 -0.929 0.000 0.793 362 G HN 1.913 nan 8.290 nan 0.000 0.537 363 A N -0.968 121.453 122.820 -0.665 0.000 2.567 363 A HA 0.571 4.901 4.320 0.018 0.000 0.291 363 A C -0.772 176.750 177.584 -0.104 0.000 1.048 363 A CA -0.594 51.299 52.037 -0.239 0.000 0.661 363 A CB 0.483 19.432 19.000 -0.085 0.000 1.288 363 A HN 0.122 nan 8.150 nan 0.000 0.424 364 E N 0.388 120.563 120.200 -0.042 0.000 2.452 364 E HA 0.376 4.737 4.350 0.018 0.000 0.261 364 E C 0.086 176.723 176.600 0.062 0.000 0.987 364 E CA 0.517 56.931 56.400 0.022 0.000 0.926 364 E CB 0.495 30.198 29.700 0.005 0.000 0.934 364 E HN 1.101 nan 8.360 nan 0.000 0.452 365 A N 4.073 126.957 122.820 0.108 0.000 2.318 365 A HA 0.440 4.770 4.320 0.018 0.000 0.317 365 A C -0.659 176.901 177.584 -0.040 0.000 1.159 365 A CA -0.654 51.390 52.037 0.012 0.000 0.799 365 A CB 1.750 20.813 19.000 0.104 0.000 1.194 365 A HN 0.573 nan 8.150 nan 0.000 0.479 366 T N 2.314 116.740 114.554 -0.214 0.000 2.824 366 T HA 0.678 5.039 4.350 0.018 0.000 0.280 366 T C -1.023 173.486 174.700 -0.319 0.000 0.995 366 T CA 0.160 62.199 62.100 -0.103 0.000 1.009 366 T CB 0.313 69.158 68.868 -0.039 0.000 0.955 366 T HN 0.352 nan 8.240 nan 0.000 0.452 367 F N 1.171 121.168 119.950 0.078 0.000 2.540 367 F HA 0.378 4.918 4.527 0.022 0.000 0.317 367 F C 0.189 176.096 175.800 0.179 0.000 1.104 367 F CA -1.199 56.889 58.000 0.147 0.000 0.913 367 F CB 1.606 40.725 39.000 0.198 0.000 1.170 367 F HN 0.383 nan 8.300 nan 0.000 0.450 368 D N 3.084 123.676 120.400 0.321 0.000 2.274 368 D HA 0.231 4.882 4.640 0.018 0.000 0.239 368 D C -0.694 175.732 176.300 0.209 0.000 1.104 368 D CA -0.324 53.807 54.000 0.218 0.000 0.840 368 D CB 2.287 43.164 40.800 0.128 0.000 1.100 368 D HN 0.300 nan 8.370 nan 0.000 0.477 369 L N 3.911 125.203 121.223 0.115 0.000 2.315 369 L HA 0.186 4.537 4.340 0.018 0.000 0.283 369 L C -0.890 175.967 176.870 -0.021 0.000 1.089 369 L CA -0.149 54.621 54.840 -0.117 0.000 0.833 369 L CB 0.868 42.736 42.059 -0.318 0.000 1.170 369 L HN 0.060 nan 8.230 nan 0.000 0.442 370 V N 4.819 124.734 119.914 0.002 0.000 2.555 370 V HA 0.366 4.496 4.120 0.018 0.000 0.302 370 V C 0.155 176.293 176.094 0.073 0.000 1.038 370 V CA -1.053 61.273 62.300 0.044 0.000 0.887 370 V CB 1.670 33.505 31.823 0.020 0.000 0.991 370 V HN 0.769 nan 8.190 nan 0.000 0.434 371 N N 2.954 121.688 118.700 0.056 0.000 2.434 371 N HA 0.075 4.826 4.740 0.018 0.000 0.268 371 N C 0.965 176.406 175.510 -0.116 0.000 1.256 371 N CA 0.602 53.590 53.050 -0.103 0.000 0.914 371 N CB 1.755 40.182 38.487 -0.099 0.000 1.088 371 N HN 0.853 nan 8.380 nan 0.000 0.478 372 A N 4.039 126.760 122.820 -0.166 0.000 2.066 372 A HA -0.123 4.208 4.320 0.018 0.000 0.218 372 A C 1.868 179.395 177.584 -0.095 0.000 1.157 372 A CA 1.111 53.081 52.037 -0.112 0.000 0.670 372 A CB -0.031 18.900 19.000 -0.114 0.000 0.804 372 A HN 0.842 nan 8.150 nan 0.000 0.453 373 Q N -1.212 118.518 119.800 -0.118 0.000 2.165 373 Q HA 0.209 4.560 4.340 0.018 0.000 0.197 373 Q C 2.168 178.140 176.000 -0.047 0.000 0.952 373 Q CA 1.039 56.795 55.803 -0.078 0.000 0.848 373 Q CB -0.087 28.593 28.738 -0.096 0.000 0.931 373 Q HN 0.597 nan 8.270 nan 0.000 0.470 374 A N -0.373 122.414 122.820 -0.056 0.000 2.063 374 A HA 0.411 4.742 4.320 0.018 0.000 0.211 374 A C 1.556 179.133 177.584 -0.012 0.000 1.177 374 A CA 0.930 52.952 52.037 -0.026 0.000 0.759 374 A CB 0.231 19.215 19.000 -0.027 0.000 0.857 374 A HN 0.429 nan 8.150 nan 0.000 0.468 375 G N -0.861 107.928 108.800 -0.019 0.000 2.179 375 G HA2 -0.222 3.749 3.960 0.018 0.000 0.220 375 G HA3 -0.222 3.749 3.960 0.018 0.000 0.220 375 G C 0.235 175.139 174.900 0.007 0.000 0.990 375 G CA 0.437 45.533 45.100 -0.005 0.000 0.646 375 G HN 0.673 nan 8.290 nan 0.000 0.517 376 K N 0.757 121.163 120.400 0.011 0.000 2.118 376 K HA 0.609 4.940 4.320 0.018 0.000 0.267 376 K C 0.572 177.193 176.600 0.036 0.000 0.991 376 K CA -0.626 55.675 56.287 0.024 0.000 0.916 376 K CB 1.236 33.751 32.500 0.025 0.000 1.041 376 K HN 0.001 nan 8.250 nan 0.000 0.455 377 V N 4.940 124.877 119.914 0.039 0.000 2.470 377 V HA -0.018 4.113 4.120 0.018 0.000 0.276 377 V C 1.015 177.138 176.094 0.049 0.000 1.040 377 V CA -0.095 62.233 62.300 0.046 0.000 1.008 377 V CB 1.134 32.984 31.823 0.046 0.000 0.990 377 V HN 0.717 nan 8.190 nan 0.000 0.477 378 V N 3.452 123.398 119.914 0.053 0.000 2.795 378 V HA 0.140 4.271 4.120 0.018 0.000 0.243 378 V C 0.440 176.544 176.094 0.016 0.000 1.069 378 V CA 0.785 63.112 62.300 0.046 0.000 1.089 378 V CB 0.216 32.084 31.823 0.074 0.000 0.756 378 V HN 0.899 nan 8.190 nan 0.000 0.471 379 Q N -1.214 118.594 119.800 0.015 0.000 2.472 379 Q HA 0.477 4.827 4.340 0.018 0.000 0.281 379 Q C -1.258 174.788 176.000 0.076 0.000 0.997 379 Q CA -0.153 55.668 55.803 0.030 0.000 0.828 379 Q CB 2.410 31.151 28.738 0.005 0.000 1.443 379 Q HN 0.235 nan 8.270 nan 0.000 0.390 380 T N 1.707 116.315 114.554 0.090 0.000 2.812 380 T HA 0.689 5.050 4.350 0.018 0.000 0.282 380 T C -0.876 173.906 174.700 0.138 0.000 0.990 380 T CA -0.444 61.731 62.100 0.126 0.000 0.960 380 T CB 0.870 69.793 68.868 0.092 0.000 0.948 380 T HN 0.548 nan 8.240 nan 0.000 0.438 381 V N 0.715 120.749 119.914 0.201 0.000 2.960 381 V HA 0.965 5.096 4.120 0.018 0.000 0.315 381 V C -0.300 175.908 176.094 0.190 0.000 1.087 381 V CA -0.709 61.695 62.300 0.174 0.000 0.982 381 V CB 2.050 33.978 31.823 0.175 0.000 1.039 381 V HN 0.789 nan 8.190 nan 0.000 0.437 382 T N 3.087 117.720 114.554 0.132 0.000 2.861 382 T HA 0.643 5.003 4.350 0.018 0.000 0.287 382 T C -1.419 173.347 174.700 0.110 0.000 1.003 382 T CA -0.397 61.781 62.100 0.129 0.000 0.977 382 T CB 1.246 70.160 68.868 0.078 0.000 0.996 382 T HN 0.943 nan 8.240 nan 0.000 0.448 383 L N 6.159 127.472 121.223 0.150 0.000 2.276 383 L HA 0.537 4.888 4.340 0.018 0.000 0.286 383 L C 0.775 177.705 176.870 0.099 0.000 1.024 383 L CA -0.131 54.779 54.840 0.117 0.000 0.826 383 L CB 1.013 43.175 42.059 0.172 0.000 1.211 383 L HN 0.894 nan 8.230 nan 0.000 0.422 384 T N -0.213 114.373 114.554 0.052 0.000 2.813 384 T HA 0.142 4.503 4.350 0.018 0.000 0.297 384 T C 1.361 176.068 174.700 0.013 0.000 1.036 384 T CA 0.100 62.214 62.100 0.024 0.000 1.044 384 T CB 0.574 69.445 68.868 0.004 0.000 0.993 384 T HN 0.734 nan 8.240 nan 0.000 0.535 385 T N -1.941 112.592 114.554 -0.036 0.000 3.072 385 T HA -0.066 4.295 4.350 0.018 0.000 0.266 385 T C 1.147 175.798 174.700 -0.083 0.000 1.127 385 T CA 0.811 62.853 62.100 -0.097 0.000 1.107 385 T CB -0.420 68.347 68.868 -0.167 0.000 0.910 385 T HN 0.820 nan 8.240 nan 0.000 0.513 386 D N 0.699 121.070 120.400 -0.047 0.000 2.339 386 D HA 0.205 4.856 4.640 0.018 0.000 0.217 386 D C 0.562 176.849 176.300 -0.021 0.000 1.050 386 D CA -0.000 53.976 54.000 -0.040 0.000 0.856 386 D CB -0.129 40.651 40.800 -0.034 0.000 0.922 386 D HN 0.613 nan 8.370 nan 0.000 0.518 387 K N 0.074 120.473 120.400 -0.003 0.000 2.395 387 K HA 0.588 4.919 4.320 0.018 0.000 0.247 387 K C -0.234 176.385 176.600 0.033 0.000 0.973 387 K CA -0.822 55.468 56.287 0.006 0.000 0.828 387 K CB 0.719 33.220 32.500 0.001 0.000 1.272 387 K HN -0.021 nan 8.250 nan 0.000 0.439 388 N N -0.594 118.113 118.700 0.012 0.000 2.159 388 N HA 0.118 4.869 4.740 0.018 0.000 0.217 388 N C -0.491 174.988 175.510 -0.052 0.000 1.223 388 N CA 0.486 53.544 53.050 0.013 0.000 0.896 388 N CB 1.616 40.112 38.487 0.014 0.000 1.064 388 N HN 0.812 nan 8.380 nan 0.000 0.518 389 T N -2.614 111.902 114.554 -0.063 0.000 2.903 389 T HA 0.703 5.064 4.350 0.018 0.000 0.299 389 T C -1.202 173.432 174.700 -0.109 0.000 1.093 389 T CA -0.889 61.145 62.100 -0.109 0.000 1.002 389 T CB 2.107 70.924 68.868 -0.084 0.000 1.127 389 T HN -0.204 nan 8.240 nan 0.000 0.488 390 V N 1.254 121.069 119.914 -0.165 0.000 2.932 390 V HA 0.740 4.871 4.120 0.018 0.000 0.307 390 V C -1.220 174.802 176.094 -0.120 0.000 1.147 390 V CA -0.260 61.963 62.300 -0.128 0.000 0.951 390 V CB 2.511 34.255 31.823 -0.132 0.000 1.031 390 V HN 1.269 nan 8.190 nan 0.000 0.426 391 T N 5.265 119.793 114.554 -0.044 0.000 2.841 391 T HA 0.639 4.999 4.350 0.018 0.000 0.283 391 T C -0.767 173.952 174.700 0.032 0.000 1.000 391 T CA -0.379 61.720 62.100 -0.001 0.000 0.977 391 T CB 1.660 70.523 68.868 -0.008 0.000 0.979 391 T HN 0.561 nan 8.240 nan 0.000 0.446 392 V N 4.165 124.119 119.914 0.067 0.000 2.427 392 V HA 0.430 4.561 4.120 0.018 0.000 0.286 392 V C -0.048 176.030 176.094 -0.026 0.000 1.034 392 V CA -0.874 61.440 62.300 0.023 0.000 0.893 392 V CB 1.335 33.163 31.823 0.008 0.000 0.982 392 V HN 0.862 nan 8.190 nan 0.000 0.452 393 N N 1.957 120.638 118.700 -0.031 0.000 2.483 393 N HA 0.695 5.446 4.740 0.018 0.000 0.285 393 N C 0.838 176.319 175.510 -0.048 0.000 1.210 393 N CA -0.155 52.875 53.050 -0.034 0.000 0.931 393 N CB 1.281 39.758 38.487 -0.016 0.000 1.220 393 N HN 1.000 nan 8.380 nan 0.000 0.542 394 G N -0.521 108.258 108.800 -0.036 0.000 2.176 394 G HA2 -0.249 3.722 3.960 0.018 0.000 0.252 394 G HA3 -0.249 3.722 3.960 0.018 0.000 0.252 394 G C -0.290 174.589 174.900 -0.036 0.000 1.024 394 G CA 0.018 45.102 45.100 -0.026 0.000 0.755 394 G HN 0.289 nan 8.290 nan 0.000 0.507 395 L N -0.316 120.867 121.223 -0.065 0.000 2.454 395 L HA 0.527 4.878 4.340 0.018 0.000 0.256 395 L C 0.599 177.500 176.870 0.051 0.000 1.136 395 L CA -0.923 53.872 54.840 -0.076 0.000 0.804 395 L CB 0.587 42.465 42.059 -0.301 0.000 1.181 395 L HN 0.145 nan 8.230 nan 0.000 0.469 396 D N 0.512 121.022 120.400 0.182 0.000 2.316 396 D HA 0.173 4.823 4.640 0.018 0.000 0.245 396 D C 0.714 177.111 176.300 0.162 0.000 1.171 396 D CA -0.042 54.051 54.000 0.155 0.000 0.856 396 D CB 1.675 42.562 40.800 0.144 0.000 1.090 396 D HN 0.503 nan 8.370 nan 0.000 0.476 397 K N 3.464 123.918 120.400 0.090 0.000 2.360 397 K HA -0.101 4.230 4.320 0.018 0.000 0.201 397 K C 1.097 177.733 176.600 0.059 0.000 1.046 397 K CA 1.083 57.414 56.287 0.074 0.000 0.945 397 K CB -0.541 31.986 32.500 0.044 0.000 0.750 397 K HN 0.532 nan 8.250 nan 0.000 0.464 398 N N 0.108 118.834 118.700 0.043 0.000 2.230 398 N HA 0.030 4.781 4.740 0.018 0.000 0.202 398 N C -0.523 174.969 175.510 -0.029 0.000 1.119 398 N CA 0.188 53.243 53.050 0.009 0.000 0.851 398 N CB 1.053 39.542 38.487 0.004 0.000 0.990 398 N HN 0.334 nan 8.380 nan 0.000 0.497 399 T N 0.830 115.358 114.554 -0.044 0.000 2.823 399 T HA 0.280 4.641 4.350 0.018 0.000 0.279 399 T C 0.023 174.533 174.700 -0.317 0.000 0.998 399 T CA -0.526 61.435 62.100 -0.231 0.000 0.994 399 T CB 2.141 70.779 68.868 -0.383 0.000 0.960 399 T HN -0.028 nan 8.240 nan 0.000 0.448 400 E N 1.809 121.805 120.200 -0.340 0.000 2.259 400 E HA 0.392 4.753 4.350 0.018 0.000 0.281 400 E C -1.045 175.295 176.600 -0.432 0.000 1.027 400 E CA -0.351 55.900 56.400 -0.249 0.000 0.838 400 E CB 0.957 30.573 29.700 -0.139 0.000 1.066 400 E HN 0.548 nan 8.360 nan 0.000 0.401 401 Y N 0.999 121.235 120.300 -0.106 0.000 2.630 401 Y HA 0.407 4.967 4.550 0.017 0.000 0.337 401 Y C -0.103 175.688 175.900 -0.182 0.000 1.051 401 Y CA -1.077 56.927 58.100 -0.159 0.000 1.121 401 Y CB 1.723 40.045 38.460 -0.231 0.000 1.299 401 Y HN 0.310 nan 8.280 nan 0.000 0.498 402 K N 0.466 120.843 120.400 -0.039 0.000 2.501 402 K HA 0.565 4.896 4.320 0.018 0.000 0.252 402 K C -2.015 174.513 176.600 -0.121 0.000 0.934 402 K CA -0.686 55.552 56.287 -0.082 0.000 0.797 402 K CB 1.620 34.072 32.500 -0.080 0.000 1.270 402 K HN 0.378 nan 8.250 nan 0.000 0.431 403 F N 1.825 121.814 119.950 0.064 0.000 2.421 403 F HA 0.219 4.757 4.527 0.017 0.000 0.358 403 F C -0.049 175.903 175.800 0.255 0.000 1.115 403 F CA -0.524 57.565 58.000 0.148 0.000 1.160 403 F CB 1.526 40.561 39.000 0.058 0.000 1.123 403 F HN 0.173 nan 8.300 nan 0.000 0.508 404 V N 3.701 123.863 119.914 0.412 0.000 2.328 404 V HA 0.165 4.296 4.120 0.018 0.000 0.278 404 V C 0.135 176.440 176.094 0.352 0.000 1.021 404 V CA -1.093 61.398 62.300 0.317 0.000 0.838 404 V CB 1.139 33.046 31.823 0.139 0.000 0.999 404 V HN 0.676 nan 8.190 nan 0.000 0.447 405 E N 5.253 125.671 120.200 0.363 0.000 2.351 405 E HA 0.124 4.485 4.350 0.018 0.000 0.266 405 E C 0.091 176.614 176.600 -0.129 0.000 1.031 405 E CA -0.450 55.857 56.400 -0.156 0.000 0.911 405 E CB 0.503 30.092 29.700 -0.185 0.000 0.986 405 E HN 0.516 nan 8.360 nan 0.000 0.446 406 R N 2.782 123.150 120.500 -0.220 0.000 2.489 406 R HA 0.009 4.360 4.340 0.018 0.000 0.287 406 R C 0.207 176.437 176.300 -0.117 0.000 1.053 406 R CA -0.151 55.881 56.100 -0.114 0.000 1.036 406 R CB 0.791 31.034 30.300 -0.094 0.000 0.966 406 R HN 0.448 nan 8.270 nan 0.000 0.432 407 S N 3.564 119.234 115.700 -0.048 0.000 2.626 407 S HA -0.003 4.478 4.470 0.018 0.000 0.303 407 S C 0.288 174.878 174.600 -0.017 0.000 1.256 407 S CA -0.219 57.965 58.200 -0.027 0.000 1.069 407 S CB 0.076 63.273 63.200 -0.004 0.000 0.807 407 S HN 0.377 nan 8.310 nan 0.000 0.500 408 I N 5.245 125.824 120.570 0.015 0.000 2.339 408 I HA 0.285 4.466 4.170 0.018 0.000 0.290 408 I C 0.434 176.648 176.117 0.163 0.000 0.994 408 I CA -0.726 60.624 61.300 0.084 0.000 1.191 408 I CB 1.367 39.429 38.000 0.103 0.000 1.343 408 I HN 0.616 nan 8.210 nan 0.000 0.458 409 K N 5.319 125.796 120.400 0.130 0.000 2.437 409 K HA 0.088 4.419 4.320 0.018 0.000 0.277 409 K C 1.066 177.743 176.600 0.129 0.000 1.073 409 K CA 1.195 57.539 56.287 0.096 0.000 1.105 409 K CB 0.080 32.618 32.500 0.063 0.000 0.881 409 K HN 0.978 nan 8.250 nan 0.000 0.475 410 G N 3.167 111.979 108.800 0.020 0.000 2.175 410 G HA2 -0.274 3.697 3.960 0.018 0.000 0.244 410 G HA3 -0.274 3.697 3.960 0.018 0.000 0.244 410 G C -0.743 173.992 174.900 -0.274 0.000 0.982 410 G CA 0.149 45.173 45.100 -0.127 0.000 0.641 410 G HN 0.603 nan 8.290 nan 0.000 0.527 411 Y N 0.926 121.248 120.300 0.038 0.000 2.409 411 Y HA 0.688 5.248 4.550 0.017 0.000 0.343 411 Y C 0.455 176.355 175.900 0.000 0.000 0.973 411 Y CA -0.600 57.537 58.100 0.061 0.000 1.064 411 Y CB 2.374 40.903 38.460 0.115 0.000 1.207 411 Y HN 0.108 nan 8.280 nan 0.000 0.452 412 S N 1.543 117.337 115.700 0.157 0.000 2.537 412 S HA 0.795 5.276 4.470 0.018 0.000 0.301 412 S C -0.684 173.952 174.600 0.060 0.000 1.092 412 S CA -0.872 57.359 58.200 0.053 0.000 1.048 412 S CB 1.436 64.621 63.200 -0.026 0.000 1.053 412 S HN 0.709 nan 8.310 nan 0.000 0.501 413 A N 1.990 124.784 122.820 -0.044 0.000 2.260 413 A HA 0.531 4.861 4.320 0.018 0.000 0.308 413 A C -0.639 176.807 177.584 -0.230 0.000 1.254 413 A CA -0.534 51.371 52.037 -0.220 0.000 0.874 413 A CB 0.194 18.970 19.000 -0.374 0.000 1.153 413 A HN 0.674 nan 8.150 nan 0.000 0.527 414 D N 2.637 122.943 120.400 -0.158 0.000 2.473 414 D HA 0.368 5.019 4.640 0.018 0.000 0.226 414 D C -1.222 175.020 176.300 -0.097 0.000 1.089 414 D CA -0.173 53.825 54.000 -0.003 0.000 0.883 414 D CB -0.029 40.949 40.800 0.296 0.000 1.029 414 D HN 0.377 nan 8.370 nan 0.000 0.517 415 Y N 2.478 122.812 120.300 0.055 0.000 2.393 415 Y HA 0.208 4.768 4.550 0.017 0.000 0.338 415 Y C 1.174 177.092 175.900 0.030 0.000 1.029 415 Y CA -0.549 57.573 58.100 0.038 0.000 1.239 415 Y CB 0.685 39.167 38.460 0.036 0.000 1.170 415 Y HN 0.168 nan 8.280 nan 0.000 0.515 416 Q N 2.448 122.331 119.800 0.138 0.000 2.354 416 Q HA 0.093 4.444 4.340 0.018 0.000 0.244 416 Q C 0.109 176.160 176.000 0.085 0.000 0.969 416 Q CA -0.429 55.428 55.803 0.089 0.000 0.885 416 Q CB 0.707 29.473 28.738 0.046 0.000 1.241 416 Q HN 0.587 nan 8.270 nan 0.000 0.461 417 E N 1.036 121.272 120.200 0.060 0.000 2.418 417 E HA 0.042 4.403 4.350 0.018 0.000 0.261 417 E C 0.198 176.823 176.600 0.040 0.000 1.070 417 E CA -0.032 56.395 56.400 0.044 0.000 0.931 417 E CB 0.565 30.286 29.700 0.035 0.000 0.954 417 E HN 0.334 nan 8.360 nan 0.000 0.439 418 I N 2.327 122.917 120.570 0.034 0.000 2.529 418 I HA -0.037 4.144 4.170 0.018 0.000 0.284 418 I C 1.672 177.805 176.117 0.027 0.000 1.082 418 I CA 0.485 61.804 61.300 0.033 0.000 1.406 418 I CB 0.361 38.378 38.000 0.029 0.000 1.405 418 I HN 0.567 nan 8.210 nan 0.000 0.548 419 T N 0.287 114.856 114.554 0.025 0.000 2.954 419 T HA 0.185 4.546 4.350 0.018 0.000 0.252 419 T C 0.606 175.317 174.700 0.019 0.000 0.983 419 T CA 0.069 62.181 62.100 0.021 0.000 0.941 419 T CB 0.439 69.317 68.868 0.017 0.000 1.141 419 T HN 0.505 nan 8.240 nan 0.000 0.500 420 T N 2.010 116.577 114.554 0.022 0.000 3.032 420 T HA 0.723 5.084 4.350 0.018 0.000 0.312 420 T C -0.455 174.261 174.700 0.026 0.000 1.078 420 T CA -0.574 61.538 62.100 0.020 0.000 1.028 420 T CB 1.654 70.532 68.868 0.016 0.000 1.091 420 T HN 0.532 nan 8.240 nan 0.000 0.457 421 A N 1.368 124.203 122.820 0.026 0.000 2.565 421 A HA 0.508 4.839 4.320 0.018 0.000 0.237 421 A C 1.584 179.187 177.584 0.032 0.000 1.053 421 A CA 0.870 52.926 52.037 0.032 0.000 0.755 421 A CB -0.845 18.172 19.000 0.029 0.000 0.980 421 A HN 2.044 nan 8.150 nan 0.000 0.506 422 G N 1.139 109.964 108.800 0.042 0.000 2.176 422 G HA2 -0.151 3.820 3.960 0.018 0.000 0.253 422 G HA3 -0.151 3.820 3.960 0.018 0.000 0.253 422 G C -0.172 174.755 174.900 0.046 0.000 0.979 422 G CA 0.412 45.536 45.100 0.040 0.000 0.641 422 G HN 0.884 nan 8.290 nan 0.000 0.530 423 E N -0.291 119.938 120.200 0.049 0.000 2.256 423 E HA 0.694 5.055 4.350 0.018 0.000 0.268 423 E C -0.513 176.124 176.600 0.061 0.000 0.877 423 E CA -0.533 55.891 56.400 0.041 0.000 0.757 423 E CB 2.270 31.980 29.700 0.016 0.000 1.183 423 E HN 0.334 nan 8.360 nan 0.000 0.418 424 I N 1.315 121.924 120.570 0.065 0.000 2.533 424 I HA 0.560 4.741 4.170 0.018 0.000 0.290 424 I C -0.702 175.406 176.117 -0.014 0.000 1.056 424 I CA -0.854 60.495 61.300 0.081 0.000 1.057 424 I CB 2.040 40.176 38.000 0.227 0.000 1.240 424 I HN 0.501 nan 8.210 nan 0.000 0.423 425 A N 5.705 128.523 122.820 -0.003 0.000 2.350 425 A HA 0.831 5.162 4.320 0.018 0.000 0.324 425 A C -1.368 176.181 177.584 -0.059 0.000 1.118 425 A CA -0.613 51.386 52.037 -0.063 0.000 0.783 425 A CB 1.992 20.963 19.000 -0.048 0.000 1.236 425 A HN 0.486 nan 8.150 nan 0.000 0.457 426 V N 2.048 121.868 119.914 -0.157 0.000 2.709 426 V HA 0.709 4.840 4.120 0.018 0.000 0.308 426 V C -0.732 175.205 176.094 -0.262 0.000 1.062 426 V CA -0.699 61.468 62.300 -0.222 0.000 0.901 426 V CB 1.831 33.479 31.823 -0.293 0.000 1.003 426 V HN 0.954 nan 8.190 nan 0.000 0.425 427 K N 4.992 125.254 120.400 -0.229 0.000 2.358 427 K HA 0.532 4.863 4.320 0.018 0.000 0.260 427 K C -0.785 175.669 176.600 -0.244 0.000 0.956 427 K CA -0.576 55.552 56.287 -0.265 0.000 0.834 427 K CB 0.949 33.336 32.500 -0.187 0.000 1.102 427 K HN 0.770 nan 8.250 nan 0.000 0.431 428 N N 3.911 122.360 118.700 -0.417 0.000 2.422 428 N HA 0.195 4.946 4.740 0.018 0.000 0.266 428 N C -1.341 174.181 175.510 0.021 0.000 1.007 428 N CA -0.191 52.705 53.050 -0.258 0.000 0.941 428 N CB 0.595 38.629 38.487 -0.754 0.000 1.115 428 N HN 0.380 nan 8.380 nan 0.000 0.492 429 W N 1.002 122.335 121.300 0.055 0.000 2.478 429 W HA 0.347 5.017 4.660 0.017 0.000 0.318 429 W C 1.047 177.619 176.519 0.089 0.000 1.062 429 W CA -0.762 56.623 57.345 0.065 0.000 1.210 429 W CB 1.042 30.486 29.460 -0.027 0.000 1.325 429 W HN 0.253 nan 8.180 nan 0.000 0.496 430 K N 2.927 123.441 120.400 0.191 0.000 2.243 430 K HA -0.017 4.314 4.320 0.018 0.000 0.232 430 K C 0.120 176.658 176.600 -0.103 0.000 1.237 430 K CA 0.237 56.358 56.287 -0.277 0.000 1.161 430 K CB -0.074 32.241 32.500 -0.309 0.000 1.505 430 K HN 0.438 nan 8.250 nan 0.000 0.271 431 D N 1.845 122.226 120.400 -0.032 0.000 2.347 431 D HA -0.074 4.577 4.640 0.018 0.000 0.213 431 D C -0.204 176.038 176.300 -0.097 0.000 0.985 431 D CA 0.433 54.427 54.000 -0.010 0.000 0.879 431 D CB 0.382 41.180 40.800 -0.005 0.000 0.919 431 D HN 0.464 nan 8.370 nan 0.000 0.526 432 E N 0.808 120.916 120.200 -0.152 0.000 2.389 432 E HA -0.167 4.194 4.350 0.018 0.000 0.243 432 E C -0.423 176.094 176.600 -0.139 0.000 1.154 432 E CA 0.502 56.817 56.400 -0.141 0.000 0.723 432 E CB -1.838 27.795 29.700 -0.111 0.000 1.261 432 E HN 0.361 nan 8.360 nan 0.000 0.390 433 N N 0.252 118.847 118.700 -0.174 0.000 2.471 433 N HA 0.513 5.264 4.740 0.018 0.000 0.288 433 N C -2.328 173.025 175.510 -0.262 0.000 1.220 433 N CA -1.614 51.284 53.050 -0.253 0.000 0.893 433 N CB 0.950 39.228 38.487 -0.349 0.000 1.256 433 N HN -0.163 nan 8.380 nan 0.000 0.534 434 P HA 0.087 nan 4.420 nan 0.000 0.271 434 P C -0.282 176.846 177.300 -0.286 0.000 1.233 434 P CA -0.212 62.715 63.100 -0.288 0.000 0.789 434 P CB 0.451 31.950 31.700 -0.334 0.000 0.951 435 K N 1.982 122.304 120.400 -0.130 0.000 2.469 435 K HA 0.182 4.512 4.320 0.018 0.000 0.274 435 K C -2.138 174.425 176.600 -0.061 0.000 0.983 435 K CA -1.215 55.026 56.287 -0.076 0.000 0.974 435 K CB -0.746 31.747 32.500 -0.010 0.000 0.913 435 K HN 0.296 nan 8.250 nan 0.000 0.493 436 P HA 0.070 nan 4.420 nan 0.000 0.274 436 P C -0.409 176.966 177.300 0.126 0.000 1.246 436 P CA -0.362 62.749 63.100 0.019 0.000 0.795 436 P CB 0.576 32.269 31.700 -0.013 0.000 1.006 437 L N 1.031 122.374 121.223 0.200 0.000 2.375 437 L HA 0.370 4.720 4.340 0.018 0.000 0.271 437 L C 0.544 177.492 176.870 0.131 0.000 1.107 437 L CA 0.128 55.075 54.840 0.177 0.000 0.806 437 L CB 0.263 42.455 42.059 0.221 0.000 1.146 437 L HN 0.348 nan 8.230 nan 0.000 0.447 438 D N 3.073 123.530 120.400 0.096 0.000 2.330 438 D HA 0.307 4.958 4.640 0.018 0.000 0.249 438 D C -2.414 173.919 176.300 0.055 0.000 1.306 438 D CA -1.197 52.843 54.000 0.068 0.000 0.956 438 D CB 1.376 42.207 40.800 0.051 0.000 1.261 438 D HN 0.173 nan 8.370 nan 0.000 0.544 439 P HA 0.179 nan 4.420 nan 0.000 0.272 439 P C 0.089 177.403 177.300 0.023 0.000 1.223 439 P CA -0.332 62.793 63.100 0.042 0.000 0.784 439 P CB 0.406 32.135 31.700 0.048 0.000 0.923 440 T N -0.898 113.665 114.554 0.016 0.000 2.903 440 T HA 0.189 4.550 4.350 0.018 0.000 0.314 440 T C 0.057 174.753 174.700 -0.007 0.000 1.078 440 T CA -0.496 61.608 62.100 0.006 0.000 1.114 440 T CB 0.363 69.234 68.868 0.006 0.000 0.987 440 T HN 0.402 nan 8.240 nan 0.000 0.548 441 E N 2.615 122.808 120.200 -0.013 0.000 2.199 441 E HA 0.426 4.787 4.350 0.018 0.000 0.269 441 E C -2.405 174.170 176.600 -0.042 0.000 0.899 441 E CA -2.362 54.023 56.400 -0.025 0.000 0.772 441 E CB 1.700 31.391 29.700 -0.016 0.000 1.155 441 E HN 0.552 nan 8.360 nan 0.000 0.408 442 P HA 0.208 nan 4.420 nan 0.000 0.276 442 P C -1.032 176.274 177.300 0.010 0.000 1.252 442 P CA -0.496 62.495 63.100 -0.181 0.000 0.802 442 P CB 1.157 32.412 31.700 -0.742 0.000 1.035 443 K N 0.000 120.495 120.400 0.158 0.000 2.477 443 K HA 0.623 4.954 4.320 0.018 0.000 0.255 443 K C -1.091 175.734 176.600 0.375 0.000 0.952 443 K CA -1.004 55.420 56.287 0.229 0.000 0.826 443 K CB 2.376 34.954 32.500 0.131 0.000 1.331 443 K HN 0.125 nan 8.250 nan 0.000 0.437 444 V N 1.454 121.538 119.914 0.284 0.000 2.864 444 V HA 0.625 4.756 4.120 0.018 0.000 0.314 444 V C -0.936 175.217 176.094 0.098 0.000 1.073 444 V CA -0.827 61.613 62.300 0.234 0.000 0.956 444 V CB 2.064 34.022 31.823 0.225 0.000 1.023 444 V HN 0.548 nan 8.190 nan 0.000 0.435 445 V N 2.032 121.967 119.914 0.035 0.000 3.147 445 V HA 0.796 4.927 4.120 0.018 0.000 0.306 445 V C -0.760 175.215 176.094 -0.199 0.000 1.209 445 V CA -0.001 62.221 62.300 -0.129 0.000 1.023 445 V CB 2.801 34.487 31.823 -0.228 0.000 1.059 445 V HN 1.015 nan 8.190 nan 0.000 0.435 446 T N 3.264 117.628 114.554 -0.318 0.000 2.916 446 T HA 0.798 5.159 4.350 0.018 0.000 0.292 446 T C -1.734 172.684 174.700 -0.470 0.000 1.055 446 T CA -0.162 61.781 62.100 -0.261 0.000 1.009 446 T CB 1.333 70.153 68.868 -0.080 0.000 1.118 446 T HN 0.565 nan 8.240 nan 0.000 0.497 447 Y N 0.085 120.392 120.300 0.011 0.000 2.598 447 Y HA 0.663 5.224 4.550 0.018 0.000 0.340 447 Y C 0.981 176.884 175.900 0.004 0.000 1.038 447 Y CA -0.876 57.227 58.100 0.006 0.000 1.100 447 Y CB 1.769 40.229 38.460 -0.001 0.000 1.281 447 Y HN 0.840 nan 8.280 nan 0.000 0.488 448 G N 0.000 108.907 108.800 0.179 0.000 5.446 448 G HA2 0.000 3.971 3.960 0.018 0.000 0.244 448 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 448 G CA 0.000 45.158 45.100 0.097 0.000 0.502 448 G HN 0.000 nan 8.290 nan 0.000 0.925