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 3kqu_1_A DATA FIRST_RESID 189 DATA SEQUENCE SPPAVPQTFQ VAHLHAPTGS GKSTKVPAAY AAQGYKVLVL NPSVAATLGF DATA SEQUENCE GAYMSKAHGI DPNIRTGVRT ITTGAPITYS TYGKFLADGG CSGGAYDIII DATA SEQUENCE CDECHSTDST TILGIGTVLD QAETAGARLV VLATATPPGS VTVPHPNIEE DATA SEQUENCE VALSSTGEIP FYGKAIPIET IKGGRHLIFC HSKKKCDELA AKLSGLGLNA DATA SEQUENCE VAYYRGLDVS VIPTSGDVIV VATDALMTGF TGDFDSVIDC NTCVTQTVDF DATA SEQUENCE SLDPTFTIET TTVPQDAVSR SQRRGRTGRG RMGIYRFVTP GERPSGMFDS DATA SEQUENCE SVLCECYDAG CAWYELTPAE TSVRLRAYLN TPGLPVCQDH LEFWESVFTG DATA SEQUENCE LTHIDAHFLS QTKQAGDNFP YLVAYQATVC ARAQAPPPSW DQMWKCLIRL DATA SEQUENCE KPTLHGPTPL LYRLGAVQNE VTTTHPITKY IMACMSA 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 189 S HA 0.000 nan 4.470 nan 0.000 0.327 189 S C 0.000 174.579 174.600 -0.036 0.000 1.055 189 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 189 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 190 P HA 0.313 nan 4.420 nan 0.000 0.264 190 P C -2.692 174.625 177.300 0.028 0.000 1.193 190 P CA -0.303 62.774 63.100 -0.039 0.000 0.763 190 P CB -0.174 31.401 31.700 -0.209 0.000 0.810 191 P HA 0.143 nan 4.420 nan 0.000 0.268 191 P C -0.521 176.824 177.300 0.075 0.000 1.204 191 P CA 0.039 63.158 63.100 0.032 0.000 0.768 191 P CB 0.487 32.171 31.700 -0.027 0.000 0.842 192 A N 3.357 126.192 122.820 0.025 0.000 2.425 192 A HA 0.242 4.500 4.320 -0.103 0.000 0.249 192 A C 0.053 177.607 177.584 -0.049 0.000 1.084 192 A CA -0.452 51.603 52.037 0.031 0.000 0.781 192 A CB 0.080 19.092 19.000 0.020 0.000 1.019 192 A HN 0.412 nan 8.150 nan 0.000 0.490 193 V N 5.737 125.597 119.914 -0.091 0.000 2.421 193 V HA 0.156 4.214 4.120 -0.103 0.000 0.271 193 V C -1.313 174.724 176.094 -0.095 0.000 1.031 193 V CA -0.714 61.450 62.300 -0.226 0.000 1.032 193 V CB -0.162 31.365 31.823 -0.493 0.000 1.009 193 V HN 0.896 nan 8.190 nan 0.000 0.477 194 P HA 0.190 nan 4.420 nan 0.000 0.274 194 P C 0.005 177.294 177.300 -0.017 0.000 1.256 194 P CA -0.441 62.625 63.100 -0.055 0.000 0.795 194 P CB 1.309 32.957 31.700 -0.087 0.000 1.038 195 Q N -0.730 119.073 119.800 0.005 0.000 2.389 195 Q HA 0.073 4.352 4.340 -0.103 0.000 0.204 195 Q C 0.471 176.491 176.000 0.032 0.000 0.944 195 Q CA 0.894 56.713 55.803 0.027 0.000 0.908 195 Q CB -0.294 28.460 28.738 0.027 0.000 1.002 195 Q HN 0.681 nan 8.270 nan 0.000 0.493 196 T N -3.365 111.204 114.554 0.024 0.000 2.906 196 T HA 0.421 4.709 4.350 -0.103 0.000 0.295 196 T C -0.389 174.348 174.700 0.063 0.000 1.061 196 T CA -0.976 61.158 62.100 0.057 0.000 1.000 196 T CB 0.910 69.809 68.868 0.053 0.000 1.103 196 T HN 0.037 nan 8.240 nan 0.000 0.486 197 F N 1.876 121.810 119.950 -0.027 0.000 2.637 197 F HA 0.261 4.725 4.527 -0.105 0.000 0.372 197 F C 0.474 176.247 175.800 -0.045 0.000 1.107 197 F CA 0.815 58.791 58.000 -0.039 0.000 1.325 197 F CB 0.258 39.241 39.000 -0.029 0.000 1.016 197 F HN 0.887 nan 8.300 nan 0.000 0.593 198 Q N 4.450 123.567 119.800 -1.140 0.000 2.468 198 Q HA 0.469 4.748 4.340 -0.103 0.000 0.263 198 Q C -2.325 173.143 176.000 -0.887 0.000 0.979 198 Q CA -0.866 54.437 55.803 -0.832 0.000 0.932 198 Q CB 1.759 30.268 28.738 -0.381 0.000 1.462 198 Q HN 0.520 nan 8.270 nan 0.000 0.403 199 V N 2.468 122.008 119.914 -0.625 0.000 2.370 199 V HA 0.865 4.924 4.120 -0.103 0.000 0.283 199 V C -0.171 175.728 176.094 -0.325 0.000 1.023 199 V CA 0.023 62.063 62.300 -0.433 0.000 0.857 199 V CB 0.809 32.463 31.823 -0.281 0.000 0.985 199 V HN 0.809 nan 8.190 nan 0.000 0.443 200 A N 4.556 127.180 122.820 -0.327 0.000 2.387 200 A HA 0.855 5.113 4.320 -0.103 0.000 0.303 200 A C -0.710 176.643 177.584 -0.386 0.000 1.145 200 A CA -0.662 51.220 52.037 -0.259 0.000 0.801 200 A CB 1.355 20.253 19.000 -0.170 0.000 1.342 200 A HN 0.835 nan 8.150 nan 0.000 0.440 201 H N -0.547 118.427 119.070 -0.160 0.000 2.573 201 H HA 0.622 5.115 4.556 -0.105 0.000 0.351 201 H C -1.595 173.568 175.328 -0.275 0.000 1.163 201 H CA -0.476 55.441 56.048 -0.218 0.000 1.205 201 H CB 1.968 31.529 29.762 -0.336 0.000 1.605 201 H HN 0.448 nan 8.280 nan 0.000 0.525 202 L N 2.636 123.786 121.223 -0.122 0.000 2.441 202 L HA 0.282 4.560 4.340 -0.103 0.000 0.270 202 L C -1.369 175.537 176.870 0.060 0.000 0.973 202 L CA -0.244 54.551 54.840 -0.074 0.000 0.842 202 L CB 0.968 43.030 42.059 0.005 0.000 1.239 202 L HN 0.648 nan 8.230 nan 0.000 0.406 203 H N 4.453 123.553 119.070 0.049 0.000 2.589 203 H HA 0.907 5.402 4.556 -0.103 0.000 0.335 203 H C -0.726 174.612 175.328 0.016 0.000 1.019 203 H CA -0.732 55.337 56.048 0.035 0.000 1.213 203 H CB 1.812 31.587 29.762 0.022 0.000 1.472 203 H HN 0.854 nan 8.280 nan 0.000 0.508 204 A N 4.256 127.159 122.820 0.138 0.000 2.574 204 A HA 0.449 4.707 4.320 -0.103 0.000 0.297 204 A C -2.850 174.766 177.584 0.054 0.000 1.062 204 A CA -1.704 50.375 52.037 0.070 0.000 0.686 204 A CB 1.402 20.432 19.000 0.050 0.000 1.285 204 A HN 0.410 nan 8.150 nan 0.000 0.403 205 P HA 0.104 nan 4.420 nan 0.000 0.270 205 P C 0.388 177.750 177.300 0.104 0.000 1.216 205 P CA 0.525 63.654 63.100 0.049 0.000 0.788 205 P CB -0.011 31.671 31.700 -0.030 0.000 0.883 206 T N -2.768 111.877 114.554 0.152 0.000 2.888 206 T HA 0.366 4.655 4.350 -0.103 0.000 0.301 206 T C 1.303 176.099 174.700 0.160 0.000 1.001 206 T CA 0.336 62.501 62.100 0.109 0.000 1.147 206 T CB -0.333 68.543 68.868 0.014 0.000 0.931 206 T HN 0.887 nan 8.240 nan 0.000 0.541 207 G N 2.216 111.068 108.800 0.087 0.000 2.176 207 G HA2 -0.362 3.537 3.960 -0.103 0.000 0.253 207 G HA3 -0.362 3.537 3.960 -0.103 0.000 0.253 207 G C 1.126 176.069 174.900 0.070 0.000 0.979 207 G CA 0.877 46.017 45.100 0.066 0.000 0.641 207 G HN 1.626 nan 8.290 nan 0.000 0.530 208 S N -0.470 115.275 115.700 0.074 0.000 2.423 208 S HA 0.370 4.779 4.470 -0.103 0.000 0.231 208 S C 2.108 176.734 174.600 0.044 0.000 1.014 208 S CA 1.707 59.937 58.200 0.050 0.000 0.965 208 S CB 0.049 63.271 63.200 0.036 0.000 0.785 208 S HN 2.404 nan 8.310 nan 0.000 0.495 209 G N 0.851 109.677 108.800 0.043 0.000 2.147 209 G HA2 -0.146 3.753 3.960 -0.103 0.000 0.128 209 G HA3 -0.146 3.753 3.960 -0.103 0.000 0.128 209 G C 0.512 175.420 174.900 0.014 0.000 1.026 209 G CA 0.077 45.200 45.100 0.039 0.000 0.693 209 G HN 0.456 nan 8.290 nan 0.000 0.499 210 K N 0.375 120.787 120.400 0.021 0.000 2.147 210 K HA 0.015 4.273 4.320 -0.103 0.000 0.205 210 K C 2.131 178.720 176.600 -0.018 0.000 1.049 210 K CA 1.565 57.859 56.287 0.012 0.000 0.936 210 K CB -0.063 32.465 32.500 0.046 0.000 0.722 210 K HN 0.293 nan 8.250 nan 0.000 0.446 211 S N -0.219 115.457 115.700 -0.040 0.000 2.535 211 S HA -0.003 4.405 4.470 -0.103 0.000 0.214 211 S C 1.531 175.980 174.600 -0.251 0.000 0.980 211 S CA 0.870 58.968 58.200 -0.169 0.000 0.907 211 S CB 0.397 63.467 63.200 -0.217 0.000 0.790 211 S HN 0.510 nan 8.310 nan 0.000 0.510 212 T N -0.036 114.445 114.554 -0.122 0.000 3.330 212 T HA 0.264 4.553 4.350 -0.103 0.000 0.240 212 T C 1.507 176.104 174.700 -0.171 0.000 0.988 212 T CA -0.200 61.830 62.100 -0.118 0.000 1.253 212 T CB -0.249 68.647 68.868 0.047 0.000 1.163 212 T HN 0.012 nan 8.240 nan 0.000 0.382 213 K N 1.175 121.538 120.400 -0.062 0.000 2.009 213 K HA -0.021 4.237 4.320 -0.103 0.000 0.210 213 K C 2.352 178.901 176.600 -0.085 0.000 1.049 213 K CA 1.605 57.881 56.287 -0.018 0.000 0.929 213 K CB -0.864 31.672 32.500 0.060 0.000 0.714 213 K HN 0.155 nan 8.250 nan 0.000 0.440 214 V N 2.207 122.059 119.914 -0.103 0.000 2.220 214 V HA -0.243 3.815 4.120 -0.103 0.000 0.250 214 V C -0.810 175.174 176.094 -0.184 0.000 1.056 214 V CA 2.228 64.413 62.300 -0.191 0.000 1.016 214 V CB -1.418 30.332 31.823 -0.122 0.000 0.639 214 V HN 0.323 nan 8.190 nan 0.000 0.446 215 P HA -0.164 nan 4.420 nan 0.000 0.219 215 P C 1.503 178.802 177.300 -0.001 0.000 1.146 215 P CA 2.212 65.324 63.100 0.020 0.000 0.808 215 P CB -0.030 31.609 31.700 -0.101 0.000 0.779 216 A N 1.002 123.783 122.820 -0.065 0.000 1.855 216 A HA 0.005 4.263 4.320 -0.103 0.000 0.215 216 A C 2.576 180.161 177.584 0.001 0.000 1.191 216 A CA 2.054 54.071 52.037 -0.033 0.000 0.613 216 A CB -1.607 17.356 19.000 -0.062 0.000 0.829 216 A HN 0.210 nan 8.150 nan 0.000 0.442 217 A N -1.346 121.436 122.820 -0.064 0.000 1.948 217 A HA -0.160 4.099 4.320 -0.103 0.000 0.220 217 A C 2.076 179.646 177.584 -0.025 0.000 1.177 217 A CA 1.866 53.849 52.037 -0.089 0.000 0.636 217 A CB -0.832 18.042 19.000 -0.209 0.000 0.815 217 A HN 0.591 nan 8.150 nan 0.000 0.449 218 Y N -0.373 119.947 120.300 0.034 0.000 2.242 218 Y HA 0.004 4.491 4.550 -0.104 0.000 0.291 218 Y C 2.908 178.906 175.900 0.165 0.000 1.137 218 Y CA 0.369 58.523 58.100 0.089 0.000 1.181 218 Y CB -0.863 37.592 38.460 -0.010 0.000 0.989 218 Y HN 0.324 nan 8.280 nan 0.000 0.527 219 A N 0.039 123.003 122.820 0.239 0.000 1.933 219 A HA -0.107 4.152 4.320 -0.103 0.000 0.218 219 A C 2.458 180.109 177.584 0.112 0.000 1.175 219 A CA 1.693 53.824 52.037 0.156 0.000 0.628 219 A CB -1.184 17.868 19.000 0.087 0.000 0.814 219 A HN 0.370 nan 8.150 nan 0.000 0.444 220 A N -0.486 122.391 122.820 0.095 0.000 2.024 220 A HA -0.191 4.067 4.320 -0.103 0.000 0.220 220 A C 1.873 179.487 177.584 0.049 0.000 1.164 220 A CA 1.504 53.575 52.037 0.058 0.000 0.643 220 A CB -0.480 18.547 19.000 0.044 0.000 0.806 220 A HN 0.699 nan 8.150 nan 0.000 0.451 221 Q N -1.257 118.604 119.800 0.103 0.000 2.322 221 Q HA 0.318 4.597 4.340 -0.103 0.000 0.203 221 Q C 0.860 176.747 176.000 -0.190 0.000 0.923 221 Q CA 0.234 56.060 55.803 0.038 0.000 0.949 221 Q CB 0.056 28.939 28.738 0.242 0.000 1.039 221 Q HN 0.823 nan 8.270 nan 0.000 0.496 222 G N 0.577 109.309 108.800 -0.113 0.000 2.160 222 G HA2 -0.282 3.617 3.960 -0.103 0.000 0.244 222 G HA3 -0.282 3.617 3.960 -0.103 0.000 0.244 222 G C -0.587 174.166 174.900 -0.244 0.000 1.022 222 G CA -0.221 44.769 45.100 -0.184 0.000 0.741 222 G HN 0.289 nan 8.290 nan 0.000 0.508 223 Y N -0.111 120.208 120.300 0.032 0.000 2.457 223 Y HA 0.598 5.087 4.550 -0.101 0.000 0.333 223 Y C 0.903 176.816 175.900 0.022 0.000 1.119 223 Y CA -0.930 57.181 58.100 0.018 0.000 1.143 223 Y CB 1.228 39.695 38.460 0.011 0.000 1.230 223 Y HN -0.044 nan 8.280 nan 0.000 0.469 224 K N 2.411 122.936 120.400 0.209 0.000 2.234 224 K HA 0.527 4.785 4.320 -0.103 0.000 0.277 224 K C -1.335 175.392 176.600 0.212 0.000 1.038 224 K CA -0.459 55.923 56.287 0.159 0.000 0.888 224 K CB 1.171 33.717 32.500 0.076 0.000 1.091 224 K HN 0.358 nan 8.250 nan 0.000 0.467 225 V N 4.471 124.483 119.914 0.164 0.000 2.495 225 V HA 0.340 4.399 4.120 -0.103 0.000 0.298 225 V C -0.694 175.297 176.094 -0.171 0.000 1.031 225 V CA -1.115 61.185 62.300 0.000 0.000 0.871 225 V CB 1.613 33.396 31.823 -0.066 0.000 0.988 225 V HN 0.536 nan 8.190 nan 0.000 0.432 226 L N 6.091 127.023 121.223 -0.485 0.000 2.313 226 L HA 0.739 5.017 4.340 -0.103 0.000 0.283 226 L C -0.586 175.954 176.870 -0.550 0.000 1.013 226 L CA -0.071 54.295 54.840 -0.790 0.000 0.816 226 L CB 1.770 43.011 42.059 -1.364 0.000 1.236 226 L HN 0.451 nan 8.230 nan 0.000 0.419 227 V N 6.770 126.372 119.914 -0.521 0.000 2.350 227 V HA 0.410 4.468 4.120 -0.103 0.000 0.285 227 V C -0.042 175.850 176.094 -0.337 0.000 1.014 227 V CA -0.534 61.522 62.300 -0.406 0.000 0.831 227 V CB 1.285 32.843 31.823 -0.441 0.000 1.000 227 V HN 0.606 nan 8.190 nan 0.000 0.433 228 L N 5.159 126.111 121.223 -0.453 0.000 2.275 228 L HA 0.567 4.845 4.340 -0.103 0.000 0.288 228 L C 0.128 176.575 176.870 -0.706 0.000 1.046 228 L CA -0.035 54.370 54.840 -0.725 0.000 0.805 228 L CB 1.017 42.388 42.059 -1.147 0.000 1.193 228 L HN 0.585 nan 8.230 nan 0.000 0.426 229 N N 4.555 122.969 118.700 -0.477 0.000 2.238 229 N HA 0.378 5.057 4.740 -0.103 0.000 0.302 229 N C -2.173 173.337 175.510 -0.001 0.000 1.072 229 N CA -1.548 51.435 53.050 -0.110 0.000 0.792 229 N CB 3.305 41.905 38.487 0.188 0.000 1.425 229 N HN 0.221 nan 8.380 nan 0.000 0.478 230 P HA -0.034 nan 4.420 nan 0.000 0.225 230 P C 0.421 177.797 177.300 0.128 0.000 1.156 230 P CA 0.515 63.774 63.100 0.265 0.000 0.787 230 P CB 0.432 32.249 31.700 0.196 0.000 0.802 231 S N -0.392 115.373 115.700 0.108 0.000 2.513 231 S HA 0.233 4.642 4.470 -0.103 0.000 0.276 231 S C 1.253 175.877 174.600 0.040 0.000 1.254 231 S CA -0.680 57.565 58.200 0.073 0.000 1.053 231 S CB 0.741 63.990 63.200 0.081 0.000 0.958 231 S HN -0.236 nan 8.310 nan 0.000 0.491 232 V N 5.624 125.557 119.914 0.032 0.000 2.488 232 V HA -0.037 4.022 4.120 -0.103 0.000 0.246 232 V C 2.661 178.744 176.094 -0.018 0.000 1.046 232 V CA 1.983 64.294 62.300 0.017 0.000 1.053 232 V CB -1.248 30.592 31.823 0.028 0.000 0.679 232 V HN 0.960 nan 8.190 nan 0.000 0.458 233 A N 0.243 123.041 122.820 -0.037 0.000 1.902 233 A HA -0.129 4.129 4.320 -0.103 0.000 0.217 233 A C 2.413 179.973 177.584 -0.040 0.000 1.181 233 A CA 2.175 54.146 52.037 -0.110 0.000 0.623 233 A CB -0.742 18.028 19.000 -0.383 0.000 0.818 233 A HN 0.545 nan 8.150 nan 0.000 0.443 234 A N -1.076 121.704 122.820 -0.068 0.000 1.873 234 A HA -0.051 4.207 4.320 -0.103 0.000 0.215 234 A C 2.312 179.406 177.584 -0.817 0.000 1.186 234 A CA 2.247 54.063 52.037 -0.369 0.000 0.616 234 A CB -1.369 17.481 19.000 -0.250 0.000 0.823 234 A HN 0.421 nan 8.150 nan 0.000 0.442 235 T N 0.897 115.244 114.554 -0.344 0.000 2.635 235 T HA -0.184 4.105 4.350 -0.103 0.000 0.267 235 T C 1.809 176.426 174.700 -0.140 0.000 1.040 235 T CA 1.743 63.782 62.100 -0.101 0.000 1.156 235 T CB -0.534 68.381 68.868 0.078 0.000 0.863 235 T HN 0.367 nan 8.240 nan 0.000 0.430 236 L N 0.607 121.765 121.223 -0.108 0.000 2.083 236 L HA -0.036 4.242 4.340 -0.103 0.000 0.209 236 L C 3.014 179.816 176.870 -0.114 0.000 1.083 236 L CA 1.294 56.097 54.840 -0.060 0.000 0.752 236 L CB -1.007 41.032 42.059 -0.033 0.000 0.899 236 L HN 0.382 nan 8.230 nan 0.000 0.433 237 G N -0.278 108.377 108.800 -0.241 0.000 2.432 237 G HA2 -0.251 3.648 3.960 -0.103 0.000 0.219 237 G HA3 -0.251 3.648 3.960 -0.103 0.000 0.219 237 G C 1.277 176.034 174.900 -0.238 0.000 1.135 237 G CA 0.345 45.284 45.100 -0.269 0.000 0.767 237 G HN 0.202 nan 8.290 nan 0.000 0.550 238 F N 1.761 121.583 119.950 -0.213 0.000 2.234 238 F HA 0.100 4.563 4.527 -0.108 0.000 0.299 238 F C 2.762 178.456 175.800 -0.177 0.000 1.087 238 F CA 0.157 57.942 58.000 -0.357 0.000 1.340 238 F CB -0.962 37.383 39.000 -1.092 0.000 1.031 238 F HN 0.162 nan 8.300 nan 0.000 0.500 239 G N 0.003 108.838 108.800 0.059 0.000 2.514 239 G HA2 -0.243 3.656 3.960 -0.103 0.000 0.217 239 G HA3 -0.243 3.656 3.960 -0.103 0.000 0.217 239 G C 1.963 176.915 174.900 0.087 0.000 1.198 239 G CA 1.275 46.432 45.100 0.095 0.000 0.780 239 G HN 0.453 nan 8.290 nan 0.000 0.565 240 A N -0.195 122.663 122.820 0.064 0.000 1.858 240 A HA -0.036 4.223 4.320 -0.103 0.000 0.216 240 A C 2.258 179.897 177.584 0.091 0.000 1.190 240 A CA 1.814 53.887 52.037 0.059 0.000 0.617 240 A CB -0.832 18.190 19.000 0.037 0.000 0.827 240 A HN 0.523 nan 8.150 nan 0.000 0.443 241 Y N -0.154 120.148 120.300 0.003 0.000 2.114 241 Y HA -0.245 4.245 4.550 -0.101 0.000 0.284 241 Y C 2.384 178.345 175.900 0.102 0.000 1.143 241 Y CA 2.241 60.361 58.100 0.034 0.000 1.135 241 Y CB -0.176 38.300 38.460 0.026 0.000 0.980 241 Y HN 0.205 nan 8.280 nan 0.000 0.499 242 M N -0.407 119.252 119.600 0.099 0.000 2.267 242 M HA -0.211 4.208 4.480 -0.103 0.000 0.263 242 M C 2.460 178.770 176.300 0.016 0.000 1.063 242 M CA 1.632 56.960 55.300 0.046 0.000 1.090 242 M CB -1.471 31.215 32.600 0.144 0.000 1.392 242 M HN 0.373 nan 8.290 nan 0.000 0.422 243 S N 1.367 117.075 115.700 0.013 0.000 2.335 243 S HA -0.147 4.261 4.470 -0.103 0.000 0.216 243 S C 1.675 176.248 174.600 -0.044 0.000 1.032 243 S CA 1.605 59.809 58.200 0.005 0.000 1.000 243 S CB -0.095 63.117 63.200 0.020 0.000 0.928 243 S HN 0.623 nan 8.310 nan 0.000 0.434 244 K N 0.069 120.421 120.400 -0.081 0.000 2.458 244 K HA 0.404 4.662 4.320 -0.103 0.000 0.194 244 K C 0.943 177.427 176.600 -0.193 0.000 1.024 244 K CA 0.668 56.892 56.287 -0.105 0.000 1.108 244 K CB 0.210 32.668 32.500 -0.069 0.000 0.846 244 K HN 0.318 nan 8.250 nan 0.000 0.518 245 A N 0.337 122.973 122.820 -0.307 0.000 2.474 245 A HA 0.166 4.425 4.320 -0.103 0.000 0.221 245 A C 0.677 177.953 177.584 -0.514 0.000 1.298 245 A CA -0.390 51.371 52.037 -0.461 0.000 1.008 245 A CB 0.145 18.607 19.000 -0.897 0.000 1.217 245 A HN 0.409 nan 8.150 nan 0.000 0.553 246 H N -0.817 118.119 119.070 -0.224 0.000 3.182 246 H HA 0.209 4.705 4.556 -0.101 0.000 0.254 246 H C 1.162 176.450 175.328 -0.067 0.000 1.197 246 H CA 0.189 56.167 56.048 -0.117 0.000 1.061 246 H CB 0.602 30.313 29.762 -0.084 0.000 1.722 246 H HN 0.572 nan 8.280 nan 0.000 0.662 247 G N 2.398 111.199 108.800 0.002 0.000 2.412 247 G HA2 -0.275 3.623 3.960 -0.103 0.000 0.297 247 G HA3 -0.275 3.623 3.960 -0.103 0.000 0.297 247 G C 0.136 175.057 174.900 0.035 0.000 0.965 247 G CA 1.022 46.125 45.100 0.005 0.000 1.134 247 G HN 0.540 nan 8.290 nan 0.000 0.511 248 I N -0.603 119.999 120.570 0.054 0.000 2.590 248 I HA 0.266 4.374 4.170 -0.103 0.000 0.283 248 I C -1.293 174.869 176.117 0.075 0.000 1.154 248 I CA -0.973 60.364 61.300 0.062 0.000 1.067 248 I CB 1.114 39.157 38.000 0.073 0.000 1.243 248 I HN -0.024 nan 8.210 nan 0.000 0.451 249 D N 10.301 130.739 120.400 0.064 0.000 2.344 249 D HA 0.251 4.830 4.640 -0.103 0.000 0.253 249 D C -2.205 174.153 176.300 0.096 0.000 1.255 249 D CA -0.569 53.477 54.000 0.077 0.000 0.894 249 D CB 0.862 41.696 40.800 0.057 0.000 1.067 249 D HN 0.334 nan 8.370 nan 0.000 0.492 250 P HA 0.111 nan 4.420 nan 0.000 0.278 250 P C -0.465 176.927 177.300 0.153 0.000 1.266 250 P CA -0.725 62.471 63.100 0.160 0.000 0.807 250 P CB 0.995 32.868 31.700 0.288 0.000 1.094 251 N N 0.783 119.561 118.700 0.130 0.000 2.520 251 N HA 0.223 4.902 4.740 -0.103 0.000 0.273 251 N C -0.199 175.410 175.510 0.164 0.000 1.155 251 N CA 0.074 53.198 53.050 0.123 0.000 0.967 251 N CB 0.356 38.909 38.487 0.111 0.000 1.092 251 N HN 0.316 nan 8.380 nan 0.000 0.457 252 I N 2.072 122.730 120.570 0.146 0.000 2.465 252 I HA 0.355 4.464 4.170 -0.103 0.000 0.291 252 I C 0.179 176.369 176.117 0.121 0.000 1.014 252 I CA -0.464 60.932 61.300 0.160 0.000 1.093 252 I CB 1.551 39.635 38.000 0.139 0.000 1.267 252 I HN 0.271 nan 8.210 nan 0.000 0.431 253 R N 3.962 124.535 120.500 0.122 0.000 2.483 253 R HA 0.668 4.946 4.340 -0.103 0.000 0.303 253 R C -0.595 175.758 176.300 0.088 0.000 0.987 253 R CA -0.534 55.625 56.100 0.099 0.000 0.881 253 R CB 2.483 32.846 30.300 0.105 0.000 1.177 253 R HN 0.829 nan 8.270 nan 0.000 0.451 254 T N -2.456 112.142 114.554 0.073 0.000 2.787 254 T HA 0.346 4.634 4.350 -0.103 0.000 0.297 254 T C 0.980 175.712 174.700 0.053 0.000 1.221 254 T CA -0.448 61.688 62.100 0.060 0.000 1.006 254 T CB 1.618 70.516 68.868 0.050 0.000 1.328 254 T HN 0.411 nan 8.240 nan 0.000 0.509 255 G N -0.070 108.756 108.800 0.042 0.000 2.408 255 G HA2 -0.037 3.862 3.960 -0.103 0.000 0.217 255 G HA3 -0.037 3.862 3.960 -0.103 0.000 0.217 255 G C 1.235 176.158 174.900 0.038 0.000 1.150 255 G CA 1.057 46.181 45.100 0.039 0.000 0.776 255 G HN 0.655 nan 8.290 nan 0.000 0.542 256 V N -0.441 119.493 119.914 0.033 0.000 2.346 256 V HA 0.178 4.237 4.120 -0.103 0.000 0.244 256 V C 1.395 177.510 176.094 0.035 0.000 1.037 256 V CA 1.104 63.422 62.300 0.031 0.000 1.029 256 V CB -0.236 31.602 31.823 0.026 0.000 0.663 256 V HN 0.218 nan 8.190 nan 0.000 0.454 257 R N -1.022 119.502 120.500 0.039 0.000 2.808 257 R HA 0.562 4.841 4.340 -0.103 0.000 0.272 257 R C -1.496 174.835 176.300 0.052 0.000 0.995 257 R CA -0.274 55.852 56.100 0.042 0.000 0.917 257 R CB 2.456 32.779 30.300 0.038 0.000 1.217 257 R HN 0.242 nan 8.270 nan 0.000 0.471 258 T N 3.159 117.744 114.554 0.052 0.000 2.991 258 T HA 0.513 4.801 4.350 -0.103 0.000 0.303 258 T C -0.749 173.986 174.700 0.058 0.000 1.015 258 T CA -0.459 61.677 62.100 0.060 0.000 1.007 258 T CB 0.964 69.866 68.868 0.057 0.000 1.034 258 T HN 0.367 nan 8.240 nan 0.000 0.446 259 I N 2.894 123.505 120.570 0.068 0.000 2.476 259 I HA 0.297 4.406 4.170 -0.103 0.000 0.281 259 I C -0.184 175.973 176.117 0.068 0.000 1.040 259 I CA -0.723 60.616 61.300 0.064 0.000 1.094 259 I CB 1.946 39.986 38.000 0.067 0.000 1.219 259 I HN 0.474 nan 8.210 nan 0.000 0.450 260 T N 3.033 117.620 114.554 0.056 0.000 2.832 260 T HA 0.189 4.478 4.350 -0.103 0.000 0.313 260 T C 1.155 175.881 174.700 0.043 0.000 1.035 260 T CA -0.447 61.684 62.100 0.052 0.000 0.950 260 T CB 0.884 69.778 68.868 0.043 0.000 0.984 260 T HN 0.779 nan 8.240 nan 0.000 0.486 261 T N -0.431 114.152 114.554 0.048 0.000 3.040 261 T HA 0.369 4.657 4.350 -0.103 0.000 0.252 261 T C 1.809 176.527 174.700 0.030 0.000 1.064 261 T CA 0.566 62.689 62.100 0.040 0.000 1.110 261 T CB 0.027 68.924 68.868 0.048 0.000 0.921 261 T HN 0.867 nan 8.240 nan 0.000 0.480 262 G N 1.409 110.228 108.800 0.031 0.000 2.159 262 G HA2 0.064 3.963 3.960 -0.103 0.000 0.227 262 G HA3 0.064 3.963 3.960 -0.103 0.000 0.227 262 G C 0.322 175.232 174.900 0.018 0.000 0.986 262 G CA -0.052 45.058 45.100 0.017 0.000 0.651 262 G HN 1.081 nan 8.290 nan 0.000 0.523 263 A N 0.720 123.560 122.820 0.033 0.000 2.386 263 A HA 0.670 4.928 4.320 -0.103 0.000 0.246 263 A C -0.004 177.600 177.584 0.034 0.000 1.089 263 A CA -0.099 51.959 52.037 0.035 0.000 0.790 263 A CB 0.401 19.430 19.000 0.049 0.000 1.042 263 A HN 0.187 nan 8.150 nan 0.000 0.497 264 P HA 0.134 nan 4.420 nan 0.000 0.245 264 P C -0.258 177.075 177.300 0.056 0.000 1.212 264 P CA 0.869 63.995 63.100 0.042 0.000 0.774 264 P CB -0.018 31.706 31.700 0.040 0.000 0.999 265 I N -0.469 120.116 120.570 0.025 0.000 2.509 265 I HA 0.309 4.417 4.170 -0.103 0.000 0.293 265 I C -0.325 175.747 176.117 -0.075 0.000 1.020 265 I CA -0.453 60.807 61.300 -0.067 0.000 1.088 265 I CB 2.468 40.382 38.000 -0.144 0.000 1.267 265 I HN -0.337 nan 8.210 nan 0.000 0.430 266 T N 4.591 119.044 114.554 -0.169 0.000 2.879 266 T HA 0.486 4.774 4.350 -0.103 0.000 0.290 266 T C -1.064 173.442 174.700 -0.323 0.000 0.993 266 T CA -0.543 61.495 62.100 -0.105 0.000 0.975 266 T CB 0.881 69.807 68.868 0.097 0.000 0.981 266 T HN 0.182 nan 8.240 nan 0.000 0.439 267 Y N 1.565 121.865 120.300 -0.000 0.000 2.331 267 Y HA 0.621 5.107 4.550 -0.107 0.000 0.338 267 Y C 0.691 176.595 175.900 0.008 0.000 0.992 267 Y CA -0.378 57.720 58.100 -0.003 0.000 1.121 267 Y CB 1.846 40.381 38.460 0.125 0.000 1.184 267 Y HN 0.621 nan 8.280 nan 0.000 0.469 268 S N 1.654 117.404 115.700 0.083 0.000 2.556 268 S HA 0.556 4.964 4.470 -0.103 0.000 0.271 268 S C -0.604 173.972 174.600 -0.040 0.000 1.135 268 S CA -0.774 57.447 58.200 0.036 0.000 0.858 268 S CB 0.995 64.202 63.200 0.012 0.000 1.114 268 S HN 0.691 nan 8.310 nan 0.000 0.468 269 T N 1.759 116.315 114.554 0.002 0.000 2.882 269 T HA 0.399 4.688 4.350 -0.103 0.000 0.287 269 T C 0.769 175.448 174.700 -0.035 0.000 1.014 269 T CA -0.195 61.891 62.100 -0.023 0.000 1.049 269 T CB 0.256 69.150 68.868 0.044 0.000 1.001 269 T HN 0.620 nan 8.240 nan 0.000 0.525 270 Y N 1.447 121.755 120.300 0.013 0.000 2.224 270 Y HA 0.067 4.555 4.550 -0.103 0.000 0.289 270 Y C 2.803 178.711 175.900 0.013 0.000 1.146 270 Y CA 1.805 59.910 58.100 0.009 0.000 1.182 270 Y CB -1.047 37.384 38.460 -0.048 0.000 0.983 270 Y HN 0.905 nan 8.280 nan 0.000 0.524 271 G N -0.257 108.633 108.800 0.150 0.000 2.459 271 G HA2 -0.345 3.554 3.960 -0.103 0.000 0.217 271 G HA3 -0.345 3.554 3.960 -0.103 0.000 0.217 271 G C 1.700 176.655 174.900 0.091 0.000 1.183 271 G CA 1.375 46.533 45.100 0.096 0.000 0.776 271 G HN 0.226 nan 8.290 nan 0.000 0.552 272 K N 0.201 120.660 120.400 0.098 0.000 2.097 272 K HA -0.026 4.232 4.320 -0.103 0.000 0.206 272 K C 2.016 178.675 176.600 0.098 0.000 1.049 272 K CA 0.847 57.191 56.287 0.096 0.000 0.933 272 K CB -0.680 31.874 32.500 0.089 0.000 0.717 272 K HN 0.263 nan 8.250 nan 0.000 0.442 273 F N 0.715 120.638 119.950 -0.045 0.000 2.102 273 F HA -0.103 4.358 4.527 -0.110 0.000 0.298 273 F C 1.513 177.260 175.800 -0.087 0.000 1.105 273 F CA 1.511 59.475 58.000 -0.060 0.000 1.239 273 F CB -0.253 38.701 39.000 -0.077 0.000 0.991 273 F HN -0.017 nan 8.300 nan 0.000 0.474 274 L N -0.002 121.076 121.223 -0.243 0.000 2.056 274 L HA -0.141 4.137 4.340 -0.103 0.000 0.207 274 L C 2.736 179.443 176.870 -0.272 0.000 1.078 274 L CA 1.158 55.702 54.840 -0.494 0.000 0.749 274 L CB -1.215 40.230 42.059 -1.024 0.000 0.901 274 L HN 0.214 nan 8.230 nan 0.000 0.433 275 A N -0.818 121.972 122.820 -0.050 0.000 2.178 275 A HA -0.174 4.085 4.320 -0.103 0.000 0.218 275 A C 1.535 179.133 177.584 0.023 0.000 1.157 275 A CA 1.487 53.601 52.037 0.128 0.000 0.689 275 A CB -0.350 18.776 19.000 0.210 0.000 0.787 275 A HN 0.348 nan 8.150 nan 0.000 0.465 276 D N -1.524 118.834 120.400 -0.071 0.000 2.349 276 D HA 0.280 4.858 4.640 -0.103 0.000 0.214 276 D C 1.339 177.561 176.300 -0.131 0.000 1.063 276 D CA 1.028 54.986 54.000 -0.071 0.000 0.847 276 D CB 0.357 41.127 40.800 -0.050 0.000 0.933 276 D HN 0.545 nan 8.370 nan 0.000 0.513 277 G N -0.028 108.658 108.800 -0.190 0.000 2.176 277 G HA2 -0.102 3.797 3.960 -0.103 0.000 0.232 277 G HA3 -0.102 3.797 3.960 -0.103 0.000 0.232 277 G C 0.885 175.594 174.900 -0.319 0.000 0.986 277 G CA 0.114 45.101 45.100 -0.189 0.000 0.643 277 G HN 0.815 nan 8.290 nan 0.000 0.522 278 G N -1.322 107.088 108.800 -0.650 0.000 2.481 278 G HA2 0.008 3.906 3.960 -0.103 0.000 0.230 278 G HA3 0.008 3.906 3.960 -0.103 0.000 0.230 278 G C 0.538 175.116 174.900 -0.536 0.000 1.210 278 G CA 0.256 44.759 45.100 -0.994 0.000 0.936 278 G HN 1.577 nan 8.290 nan 0.000 0.583 279 C N 1.127 120.388 119.300 -0.065 0.000 2.644 279 C HA 0.607 5.005 4.460 -0.103 0.000 0.417 279 C C 1.195 176.237 174.990 0.087 0.000 1.304 279 C CA 0.434 59.556 59.018 0.174 0.000 2.035 279 C CB 0.300 28.156 27.740 0.192 0.000 2.673 279 C HN 0.769 nan 8.230 nan 0.000 0.602 280 S N 1.257 117.045 115.700 0.145 0.000 2.565 280 S HA 0.555 4.964 4.470 -0.103 0.000 0.290 280 S C 0.460 175.094 174.600 0.056 0.000 1.150 280 S CA -0.382 57.865 58.200 0.078 0.000 1.058 280 S CB 1.395 64.641 63.200 0.077 0.000 1.032 280 S HN 1.054 nan 8.310 nan 0.000 0.510 281 G N 0.648 109.459 108.800 0.019 0.000 2.298 281 G HA2 0.408 4.306 3.960 -0.103 0.000 0.263 281 G HA3 0.408 4.306 3.960 -0.103 0.000 0.263 281 G C 1.056 175.952 174.900 -0.006 0.000 1.229 281 G CA 0.029 45.133 45.100 0.007 0.000 0.976 281 G HN 1.386 nan 8.290 nan 0.000 0.459 282 G N 1.218 110.020 108.800 0.003 0.000 2.321 282 G HA2 -0.007 3.891 3.960 -0.103 0.000 0.287 282 G HA3 -0.007 3.891 3.960 -0.103 0.000 0.287 282 G C 1.194 176.058 174.900 -0.060 0.000 1.018 282 G CA 0.805 45.899 45.100 -0.011 0.000 0.855 282 G HN 1.602 nan 8.290 nan 0.000 0.507 283 A N -1.471 121.303 122.820 -0.076 0.000 1.975 283 A HA 0.558 4.816 4.320 -0.103 0.000 0.215 283 A C 0.730 177.960 177.584 -0.591 0.000 1.170 283 A CA 1.283 53.134 52.037 -0.310 0.000 0.656 283 A CB 0.228 19.087 19.000 -0.236 0.000 0.821 283 A HN 0.828 nan 8.150 nan 0.000 0.449 284 Y N -2.013 118.293 120.300 0.009 0.000 2.562 284 Y HA 0.388 4.879 4.550 -0.098 0.000 0.345 284 Y C 0.138 176.037 175.900 -0.002 0.000 1.045 284 Y CA -1.127 56.970 58.100 -0.004 0.000 1.028 284 Y CB 1.423 39.865 38.460 -0.030 0.000 1.297 284 Y HN 0.020 nan 8.280 nan 0.000 0.463 285 D N 0.952 121.449 120.400 0.163 0.000 2.277 285 D HA 0.191 4.769 4.640 -0.103 0.000 0.209 285 D C 0.000 176.279 176.300 -0.035 0.000 0.970 285 D CA 1.322 55.374 54.000 0.087 0.000 0.874 285 D CB 0.885 41.793 40.800 0.181 0.000 0.982 285 D HN 0.346 nan 8.370 nan 0.000 0.504 286 I N 1.110 121.630 120.570 -0.082 0.000 2.582 286 I HA 0.343 4.451 4.170 -0.103 0.000 0.292 286 I C -0.655 175.339 176.117 -0.206 0.000 1.066 286 I CA -0.662 60.497 61.300 -0.236 0.000 1.053 286 I CB 2.932 40.634 38.000 -0.497 0.000 1.241 286 I HN -0.336 nan 8.210 nan 0.000 0.421 287 I N 6.434 126.875 120.570 -0.215 0.000 2.418 287 I HA 0.437 4.546 4.170 -0.103 0.000 0.287 287 I C -0.598 175.372 176.117 -0.245 0.000 1.008 287 I CA -0.490 60.653 61.300 -0.261 0.000 1.104 287 I CB 2.030 39.905 38.000 -0.209 0.000 1.264 287 I HN 0.374 nan 8.210 nan 0.000 0.438 288 I N 5.692 126.103 120.570 -0.264 0.000 2.328 288 I HA 0.224 4.333 4.170 -0.103 0.000 0.287 288 I C -0.278 175.732 176.117 -0.178 0.000 1.012 288 I CA -0.383 60.802 61.300 -0.192 0.000 1.195 288 I CB 1.258 39.164 38.000 -0.156 0.000 1.350 288 I HN 0.582 nan 8.210 nan 0.000 0.464 289 C N 5.242 124.482 119.300 -0.100 0.000 2.311 289 C HA 0.144 4.542 4.460 -0.103 0.000 0.357 289 C C 0.698 175.734 174.990 0.076 0.000 1.086 289 C CA -0.497 58.530 59.018 0.016 0.000 1.486 289 C CB -1.473 26.307 27.740 0.067 0.000 1.974 289 C HN 0.579 nan 8.230 nan 0.000 0.508 290 D N 2.181 122.607 120.400 0.044 0.000 2.357 290 D HA 0.061 4.640 4.640 -0.103 0.000 0.242 290 D C 0.750 177.156 176.300 0.177 0.000 1.153 290 D CA 0.574 54.628 54.000 0.089 0.000 0.918 290 D CB 0.672 41.500 40.800 0.047 0.000 1.181 290 D HN 0.574 nan 8.370 nan 0.000 0.435 291 E N 0.802 121.104 120.200 0.170 0.000 2.269 291 E HA -0.227 4.061 4.350 -0.103 0.000 0.223 291 E C 1.033 177.567 176.600 -0.110 0.000 1.244 291 E CA 0.529 56.995 56.400 0.110 0.000 0.713 291 E CB -2.636 27.109 29.700 0.076 0.000 1.178 291 E HN 0.538 nan 8.360 nan 0.000 0.370 292 C N -0.596 118.739 119.300 0.057 0.000 2.493 292 C HA 0.050 4.448 4.460 -0.103 0.000 0.318 292 C C 1.846 176.845 174.990 0.015 0.000 1.411 292 C CA 0.237 59.268 59.018 0.022 0.000 1.589 292 C CB -1.540 26.250 27.740 0.084 0.000 1.595 292 C HN 0.574 nan 8.230 nan 0.000 0.600 293 H N -1.487 117.615 119.070 0.053 0.000 2.595 293 H HA 0.187 4.692 4.556 -0.085 0.000 0.265 293 H C 0.572 175.903 175.328 0.005 0.000 0.953 293 H CA 0.158 56.227 56.048 0.034 0.000 1.197 293 H CB -0.633 29.139 29.762 0.017 0.000 1.438 293 H HN 0.396 nan 8.280 nan 0.000 0.531 294 S N 2.442 117.810 115.700 -0.552 0.000 2.544 294 S HA 0.041 4.449 4.470 -0.103 0.000 0.290 294 S C 0.966 175.409 174.600 -0.262 0.000 1.276 294 S CA 0.541 58.533 58.200 -0.347 0.000 1.075 294 S CB 0.615 63.609 63.200 -0.343 0.000 0.849 294 S HN 0.653 nan 8.310 nan 0.000 0.494 295 T N -0.795 113.618 114.554 -0.235 0.000 3.258 295 T HA 0.137 4.425 4.350 -0.103 0.000 0.263 295 T C -0.019 174.447 174.700 -0.390 0.000 0.983 295 T CA -0.854 61.010 62.100 -0.393 0.000 0.907 295 T CB -0.478 68.183 68.868 -0.345 0.000 1.096 295 T HN 0.684 nan 8.240 nan 0.000 0.556 296 D N 1.027 121.240 120.400 -0.310 0.000 2.264 296 D HA 0.140 4.718 4.640 -0.103 0.000 0.249 296 D C 1.338 177.444 176.300 -0.325 0.000 1.070 296 D CA -0.205 53.635 54.000 -0.267 0.000 0.912 296 D CB 1.901 42.588 40.800 -0.188 0.000 1.193 296 D HN 0.224 nan 8.370 nan 0.000 0.427 297 S N 2.135 117.660 115.700 -0.292 0.000 2.372 297 S HA -0.280 4.129 4.470 -0.103 0.000 0.227 297 S C 1.761 176.210 174.600 -0.252 0.000 1.044 297 S CA 1.877 59.903 58.200 -0.290 0.000 1.050 297 S CB -1.087 61.967 63.200 -0.243 0.000 0.901 297 S HN 0.640 nan 8.310 nan 0.000 0.447 298 T N 1.833 116.280 114.554 -0.178 0.000 2.746 298 T HA -0.075 4.213 4.350 -0.103 0.000 0.267 298 T C 2.011 176.549 174.700 -0.269 0.000 1.039 298 T CA 1.946 63.973 62.100 -0.122 0.000 1.142 298 T CB -0.975 67.876 68.868 -0.029 0.000 0.866 298 T HN 0.638 nan 8.240 nan 0.000 0.444 299 T N 2.391 116.710 114.554 -0.392 0.000 2.777 299 T HA -0.011 4.278 4.350 -0.103 0.000 0.266 299 T C 1.947 176.261 174.700 -0.644 0.000 1.040 299 T CA 0.690 62.334 62.100 -0.760 0.000 1.141 299 T CB -0.237 68.263 68.868 -0.612 0.000 0.868 299 T HN 0.187 nan 8.240 nan 0.000 0.444 300 I N 1.127 121.382 120.570 -0.526 0.000 2.179 300 I HA -0.084 4.025 4.170 -0.103 0.000 0.242 300 I C 2.390 178.245 176.117 -0.437 0.000 1.088 300 I CA 1.177 62.095 61.300 -0.636 0.000 1.357 300 I CB -1.401 36.103 38.000 -0.827 0.000 1.051 300 I HN 0.244 nan 8.210 nan 0.000 0.409 301 L N 0.487 121.503 121.223 -0.346 0.000 2.046 301 L HA -0.166 4.113 4.340 -0.103 0.000 0.208 301 L C 2.551 179.340 176.870 -0.136 0.000 1.077 301 L CA 1.637 56.340 54.840 -0.228 0.000 0.747 301 L CB -0.749 41.191 42.059 -0.198 0.000 0.896 301 L HN 0.306 nan 8.230 nan 0.000 0.432 302 G N -0.078 108.630 108.800 -0.154 0.000 2.414 302 G HA2 -0.236 3.662 3.960 -0.103 0.000 0.215 302 G HA3 -0.236 3.662 3.960 -0.103 0.000 0.215 302 G C 1.513 176.465 174.900 0.087 0.000 1.188 302 G CA 0.742 45.877 45.100 0.059 0.000 0.783 302 G HN 0.320 nan 8.290 nan 0.000 0.537 303 I N 1.370 121.898 120.570 -0.071 0.000 2.286 303 I HA -0.104 4.005 4.170 -0.103 0.000 0.248 303 I C 3.052 179.250 176.117 0.134 0.000 1.115 303 I CA 0.953 62.289 61.300 0.060 0.000 1.392 303 I CB -0.485 37.559 38.000 0.075 0.000 1.065 303 I HN 0.270 nan 8.210 nan 0.000 0.418 304 G N 0.387 109.277 108.800 0.150 0.000 2.418 304 G HA2 -0.225 3.673 3.960 -0.103 0.000 0.217 304 G HA3 -0.225 3.673 3.960 -0.103 0.000 0.217 304 G C 1.644 176.606 174.900 0.103 0.000 1.158 304 G CA 1.345 46.538 45.100 0.154 0.000 0.771 304 G HN 0.270 nan 8.290 nan 0.000 0.545 305 T N 0.914 115.528 114.554 0.099 0.000 2.684 305 T HA -0.143 4.145 4.350 -0.103 0.000 0.267 305 T C 2.548 177.348 174.700 0.167 0.000 1.036 305 T CA 1.389 63.563 62.100 0.123 0.000 1.148 305 T CB -0.376 68.594 68.868 0.169 0.000 0.863 305 T HN 0.055 nan 8.240 nan 0.000 0.436 306 V N 1.634 121.666 119.914 0.197 0.000 2.255 306 V HA -0.140 3.918 4.120 -0.103 0.000 0.247 306 V C 2.434 178.585 176.094 0.096 0.000 1.051 306 V CA 1.599 63.980 62.300 0.134 0.000 1.018 306 V CB -0.724 31.113 31.823 0.024 0.000 0.641 306 V HN 0.458 nan 8.190 nan 0.000 0.445 307 L N 0.091 121.371 121.223 0.095 0.000 2.549 307 L HA -0.161 4.118 4.340 -0.103 0.000 0.230 307 L C 1.925 178.828 176.870 0.056 0.000 1.162 307 L CA 1.531 56.431 54.840 0.101 0.000 0.834 307 L CB -0.456 41.656 42.059 0.087 0.000 0.947 307 L HN 0.437 nan 8.230 nan 0.000 0.452 308 D N -1.316 119.108 120.400 0.040 0.000 2.423 308 D HA -0.057 4.521 4.640 -0.103 0.000 0.208 308 D C 1.880 178.160 176.300 -0.033 0.000 1.068 308 D CA 0.501 54.504 54.000 0.005 0.000 0.860 308 D CB 0.455 41.271 40.800 0.026 0.000 0.992 308 D HN 0.255 nan 8.370 nan 0.000 0.504 309 Q N -0.662 119.128 119.800 -0.017 0.000 2.245 309 Q HA 0.367 4.646 4.340 -0.103 0.000 0.250 309 Q C 1.884 177.845 176.000 -0.066 0.000 0.830 309 Q CA 0.339 56.124 55.803 -0.030 0.000 0.950 309 Q CB 0.705 29.458 28.738 0.025 0.000 1.124 309 Q HN 0.164 nan 8.270 nan 0.000 0.502 310 A N 2.387 125.165 122.820 -0.071 0.000 1.859 310 A HA -0.338 3.920 4.320 -0.103 0.000 0.218 310 A C 1.988 179.431 177.584 -0.234 0.000 1.209 310 A CA 2.168 54.161 52.037 -0.074 0.000 0.639 310 A CB -0.664 18.372 19.000 0.060 0.000 0.835 310 A HN 0.450 nan 8.150 nan 0.000 0.450 311 E N -1.271 118.511 120.200 -0.696 0.000 2.038 311 E HA -0.183 4.105 4.350 -0.103 0.000 0.195 311 E C 2.043 178.481 176.600 -0.270 0.000 1.000 311 E CA 1.819 57.807 56.400 -0.687 0.000 0.803 311 E CB -0.282 28.764 29.700 -1.091 0.000 0.750 311 E HN 0.562 nan 8.360 nan 0.000 0.448 312 T N 0.389 114.807 114.554 -0.226 0.000 2.803 312 T HA -0.142 4.147 4.350 -0.103 0.000 0.269 312 T C 1.674 176.335 174.700 -0.065 0.000 1.052 312 T CA 1.206 63.238 62.100 -0.115 0.000 1.136 312 T CB -0.235 68.579 68.868 -0.090 0.000 0.864 312 T HN 0.337 nan 8.240 nan 0.000 0.467 313 A N 0.206 122.994 122.820 -0.053 0.000 2.206 313 A HA 0.480 4.739 4.320 -0.103 0.000 0.211 313 A C 1.942 179.533 177.584 0.010 0.000 1.158 313 A CA 0.985 53.021 52.037 -0.002 0.000 0.761 313 A CB -0.601 18.422 19.000 0.038 0.000 0.801 313 A HN 0.764 nan 8.150 nan 0.000 0.473 314 G N -2.377 106.420 108.800 -0.005 0.000 2.144 314 G HA2 0.157 4.055 3.960 -0.103 0.000 0.218 314 G HA3 0.157 4.055 3.960 -0.103 0.000 0.218 314 G C 0.294 175.229 174.900 0.057 0.000 0.988 314 G CA 0.160 45.272 45.100 0.021 0.000 0.659 314 G HN 1.501 nan 8.290 nan 0.000 0.522 315 A N -0.292 122.574 122.820 0.076 0.000 2.354 315 A HA 0.794 5.052 4.320 -0.103 0.000 0.269 315 A C 1.167 178.866 177.584 0.191 0.000 1.109 315 A CA 0.383 52.492 52.037 0.120 0.000 0.800 315 A CB 0.482 19.562 19.000 0.134 0.000 1.045 315 A HN 0.370 nan 8.150 nan 0.000 0.489 316 R N -0.040 120.519 120.500 0.099 0.000 2.206 316 R HA 0.221 4.500 4.340 -0.103 0.000 0.198 316 R C -0.646 175.614 176.300 -0.066 0.000 0.986 316 R CA 0.369 56.509 56.100 0.067 0.000 1.029 316 R CB 0.178 30.478 30.300 0.001 0.000 0.966 316 R HN 0.575 nan 8.270 nan 0.000 0.487 317 L N 0.601 121.738 121.223 -0.144 0.000 2.438 317 L HA 0.400 4.679 4.340 -0.103 0.000 0.270 317 L C -1.429 175.294 176.870 -0.245 0.000 0.972 317 L CA -0.672 53.994 54.840 -0.289 0.000 0.831 317 L CB 2.276 44.102 42.059 -0.388 0.000 1.273 317 L HN -0.324 nan 8.230 nan 0.000 0.405 318 V N 5.603 125.352 119.914 -0.276 0.000 2.417 318 V HA 0.615 4.674 4.120 -0.103 0.000 0.291 318 V C -0.509 175.443 176.094 -0.237 0.000 1.024 318 V CA -0.589 61.603 62.300 -0.181 0.000 0.861 318 V CB 1.929 33.718 31.823 -0.057 0.000 0.985 318 V HN 0.530 nan 8.190 nan 0.000 0.436 319 V N 6.445 126.237 119.914 -0.202 0.000 2.448 319 V HA 0.464 4.522 4.120 -0.103 0.000 0.295 319 V C -0.242 175.767 176.094 -0.142 0.000 1.025 319 V CA -0.566 61.625 62.300 -0.182 0.000 0.859 319 V CB 1.838 33.585 31.823 -0.127 0.000 0.988 319 V HN 0.631 nan 8.190 nan 0.000 0.431 320 L N 4.933 126.049 121.223 -0.178 0.000 2.272 320 L HA 0.726 5.004 4.340 -0.103 0.000 0.284 320 L C 0.397 177.291 176.870 0.040 0.000 1.045 320 L CA -0.210 54.577 54.840 -0.087 0.000 0.842 320 L CB 1.036 42.985 42.059 -0.184 0.000 1.224 320 L HN 0.737 nan 8.230 nan 0.000 0.430 321 A N 2.574 125.442 122.820 0.079 0.000 2.324 321 A HA 0.867 5.125 4.320 -0.103 0.000 0.330 321 A C -0.147 177.558 177.584 0.201 0.000 1.165 321 A CA -0.401 51.720 52.037 0.139 0.000 0.813 321 A CB 1.829 20.881 19.000 0.087 0.000 1.197 321 A HN 0.547 nan 8.150 nan 0.000 0.484 322 T N -0.533 114.165 114.554 0.241 0.000 2.831 322 T HA 0.477 4.766 4.350 -0.103 0.000 0.333 322 T C 0.099 174.873 174.700 0.124 0.000 1.684 322 T CA 0.424 62.660 62.100 0.228 0.000 1.049 322 T CB 0.822 69.857 68.868 0.278 0.000 1.518 322 T HN 1.621 nan 8.240 nan 0.000 0.491 323 A N 1.491 124.330 122.820 0.031 0.000 2.267 323 A HA 0.433 4.692 4.320 -0.103 0.000 0.213 323 A C 0.980 178.498 177.584 -0.109 0.000 1.192 323 A CA 1.004 53.029 52.037 -0.021 0.000 0.851 323 A CB -0.111 18.879 19.000 -0.017 0.000 0.881 323 A HN 1.286 nan 8.150 nan 0.000 0.494 324 T N -0.692 113.761 114.554 -0.169 0.000 3.305 324 T HA 0.442 4.731 4.350 -0.103 0.000 0.348 324 T C -3.070 171.537 174.700 -0.155 0.000 1.394 324 T CA -1.823 60.161 62.100 -0.193 0.000 1.549 324 T CB 1.229 69.939 68.868 -0.262 0.000 0.962 324 T HN 0.078 nan 8.240 nan 0.000 0.609 325 P HA 0.183 nan 4.420 nan 0.000 0.269 325 P C -1.882 175.349 177.300 -0.115 0.000 1.215 325 P CA -0.834 62.102 63.100 -0.273 0.000 0.780 325 P CB 0.474 31.778 31.700 -0.660 0.000 0.898 326 P HA -0.215 nan 4.420 nan 0.000 0.214 326 P C 0.979 178.271 177.300 -0.013 0.000 1.099 326 P CA 2.257 65.362 63.100 0.009 0.000 0.976 326 P CB -0.558 31.156 31.700 0.022 0.000 0.774 327 G N -1.069 107.712 108.800 -0.033 0.000 3.515 327 G HA2 0.409 4.308 3.960 -0.103 0.000 0.288 327 G HA3 0.409 4.308 3.960 -0.103 0.000 0.288 327 G C -0.488 174.382 174.900 -0.049 0.000 1.012 327 G CA 0.032 45.113 45.100 -0.032 0.000 1.689 327 G HN 0.359 nan 8.290 nan 0.000 0.572 328 S N -0.250 115.415 115.700 -0.058 0.000 2.548 328 S HA 0.691 5.100 4.470 -0.103 0.000 0.286 328 S C -0.631 173.932 174.600 -0.061 0.000 1.098 328 S CA -0.841 57.318 58.200 -0.069 0.000 0.930 328 S CB 2.405 65.543 63.200 -0.104 0.000 1.070 328 S HN 0.459 nan 8.310 nan 0.000 0.480 329 V N 2.036 121.917 119.914 -0.055 0.000 2.837 329 V HA 0.548 4.606 4.120 -0.103 0.000 0.310 329 V C 0.148 176.205 176.094 -0.062 0.000 1.059 329 V CA -0.306 61.962 62.300 -0.053 0.000 1.004 329 V CB 1.664 33.462 31.823 -0.042 0.000 1.045 329 V HN 1.109 nan 8.190 nan 0.000 0.465 330 T N 5.486 119.999 114.554 -0.068 0.000 2.829 330 T HA 0.322 4.611 4.350 -0.103 0.000 0.293 330 T C -0.219 174.443 174.700 -0.062 0.000 0.970 330 T CA 0.401 62.454 62.100 -0.079 0.000 1.168 330 T CB 0.362 69.172 68.868 -0.098 0.000 0.911 330 T HN 0.973 nan 8.240 nan 0.000 0.535 331 V N 2.620 122.501 119.914 -0.054 0.000 2.667 331 V HA 0.717 4.775 4.120 -0.103 0.000 0.308 331 V C -2.619 173.460 176.094 -0.025 0.000 1.048 331 V CA -2.863 59.413 62.300 -0.039 0.000 0.928 331 V CB 0.899 32.699 31.823 -0.038 0.000 1.004 331 V HN 0.527 nan 8.190 nan 0.000 0.444 332 P HA 0.163 nan 4.420 nan 0.000 0.266 332 P C -0.780 176.532 177.300 0.021 0.000 1.195 332 P CA 0.372 63.476 63.100 0.007 0.000 0.768 332 P CB 0.018 31.720 31.700 0.003 0.000 0.838 333 H N 5.072 124.120 119.070 -0.035 0.000 2.476 333 H HA 0.160 4.654 4.556 -0.102 0.000 0.328 333 H C -1.472 173.851 175.328 -0.008 0.000 1.073 333 H CA -2.100 53.931 56.048 -0.029 0.000 1.229 333 H CB 1.663 31.398 29.762 -0.045 0.000 1.432 333 H HN 0.305 nan 8.280 nan 0.000 0.477 334 P HA -0.127 nan 4.420 nan 0.000 0.218 334 P C 0.190 177.548 177.300 0.096 0.000 1.146 334 P CA 1.222 64.306 63.100 -0.028 0.000 0.813 334 P CB 0.487 32.123 31.700 -0.107 0.000 0.778 335 N N -0.869 117.995 118.700 0.274 0.000 2.280 335 N HA 0.167 4.846 4.740 -0.103 0.000 0.192 335 N C 0.277 175.892 175.510 0.175 0.000 1.109 335 N CA -0.146 53.036 53.050 0.221 0.000 0.855 335 N CB 0.141 38.770 38.487 0.237 0.000 0.974 335 N HN 0.192 nan 8.380 nan 0.000 0.482 336 I N 0.750 121.438 120.570 0.196 0.000 2.382 336 I HA 0.163 4.271 4.170 -0.103 0.000 0.286 336 I C -0.260 175.937 176.117 0.133 0.000 1.002 336 I CA -0.628 60.745 61.300 0.121 0.000 1.135 336 I CB 1.763 39.782 38.000 0.032 0.000 1.288 336 I HN 0.005 nan 8.210 nan 0.000 0.448 337 E N 6.661 126.943 120.200 0.136 0.000 2.229 337 E HA 0.209 4.497 4.350 -0.103 0.000 0.283 337 E C -0.755 175.967 176.600 0.203 0.000 1.030 337 E CA -0.424 56.059 56.400 0.139 0.000 0.836 337 E CB 0.938 30.703 29.700 0.108 0.000 1.068 337 E HN 0.524 nan 8.360 nan 0.000 0.401 338 E N 3.318 123.660 120.200 0.236 0.000 2.055 338 E HA 0.253 4.541 4.350 -0.103 0.000 0.274 338 E C -1.046 175.755 176.600 0.335 0.000 0.949 338 E CA -0.534 56.094 56.400 0.380 0.000 0.775 338 E CB 1.683 31.623 29.700 0.401 0.000 1.097 338 E HN 0.185 nan 8.360 nan 0.000 0.404 339 V N 2.604 122.645 119.914 0.212 0.000 2.378 339 V HA 0.393 4.452 4.120 -0.103 0.000 0.288 339 V C 0.403 176.301 176.094 -0.327 0.000 1.016 339 V CA -0.902 61.404 62.300 0.011 0.000 0.840 339 V CB 1.256 33.063 31.823 -0.026 0.000 0.994 339 V HN 0.757 nan 8.190 nan 0.000 0.431 340 A N 5.712 128.186 122.820 -0.577 0.000 2.425 340 A HA 0.622 4.881 4.320 -0.103 0.000 0.242 340 A C -0.131 177.109 177.584 -0.574 0.000 1.077 340 A CA -0.090 51.243 52.037 -1.174 0.000 0.781 340 A CB 0.200 18.730 19.000 -0.784 0.000 1.020 340 A HN 0.813 nan 8.150 nan 0.000 0.494 341 L N 1.271 122.184 121.223 -0.517 0.000 2.399 341 L HA 0.495 4.774 4.340 -0.103 0.000 0.265 341 L C 1.021 177.791 176.870 -0.166 0.000 1.089 341 L CA -0.203 54.483 54.840 -0.256 0.000 0.802 341 L CB 1.620 43.580 42.059 -0.166 0.000 1.180 341 L HN 0.987 nan 8.230 nan 0.000 0.454 342 S N -1.195 114.446 115.700 -0.099 0.000 2.855 342 S HA 0.301 4.709 4.470 -0.103 0.000 0.308 342 S C 0.662 175.247 174.600 -0.026 0.000 1.077 342 S CA 0.086 58.251 58.200 -0.059 0.000 0.896 342 S CB 1.264 64.432 63.200 -0.053 0.000 1.339 342 S HN 0.604 nan 8.310 nan 0.000 0.602 343 S N -0.716 114.974 115.700 -0.016 0.000 2.558 343 S HA 0.175 4.584 4.470 -0.103 0.000 0.217 343 S C 0.530 175.127 174.600 -0.006 0.000 0.975 343 S CA -0.051 58.148 58.200 -0.002 0.000 0.912 343 S CB -0.703 62.496 63.200 -0.001 0.000 0.776 343 S HN 0.661 nan 8.310 nan 0.000 0.526 344 T N 2.466 117.010 114.554 -0.016 0.000 2.794 344 T HA 0.609 4.898 4.350 -0.103 0.000 0.296 344 T C 0.171 174.858 174.700 -0.022 0.000 0.949 344 T CA 0.601 62.690 62.100 -0.018 0.000 1.101 344 T CB 0.633 69.487 68.868 -0.023 0.000 0.905 344 T HN 0.803 nan 8.240 nan 0.000 0.516 345 G N 2.622 111.412 108.800 -0.017 0.000 2.343 345 G HA2 0.162 4.061 3.960 -0.103 0.000 0.298 345 G HA3 0.162 4.061 3.960 -0.103 0.000 0.298 345 G C 0.183 175.078 174.900 -0.010 0.000 1.644 345 G CA -0.638 44.449 45.100 -0.021 0.000 0.958 345 G HN 0.484 nan 8.290 nan 0.000 0.702 346 E N 0.166 120.358 120.200 -0.014 0.000 2.385 346 E HA 0.060 4.349 4.350 -0.103 0.000 0.194 346 E C 0.863 177.465 176.600 0.004 0.000 1.013 346 E CA 0.490 56.887 56.400 -0.006 0.000 0.866 346 E CB 0.609 30.303 29.700 -0.010 0.000 0.832 346 E HN 0.536 nan 8.360 nan 0.000 0.500 347 I N 3.134 123.707 120.570 0.005 0.000 2.330 347 I HA 0.255 4.363 4.170 -0.103 0.000 0.289 347 I C -2.450 173.710 176.117 0.072 0.000 1.001 347 I CA -2.585 58.732 61.300 0.028 0.000 1.193 347 I CB 1.532 39.536 38.000 0.006 0.000 1.345 347 I HN -0.286 nan 8.210 nan 0.000 0.461 348 P HA 0.132 nan 4.420 nan 0.000 0.271 348 P C -0.973 176.462 177.300 0.225 0.000 1.216 348 P CA 0.058 63.220 63.100 0.103 0.000 0.776 348 P CB 0.359 32.085 31.700 0.044 0.000 0.881 349 F N 4.178 124.145 119.950 0.029 0.000 3.152 349 F HA 0.258 4.722 4.527 -0.105 0.000 0.367 349 F C -0.792 175.130 175.800 0.203 0.000 1.272 349 F CA -0.558 57.512 58.000 0.117 0.000 1.172 349 F CB 0.358 39.435 39.000 0.128 0.000 1.552 349 F HN 0.268 nan 8.300 nan 0.000 0.616 350 Y N 4.204 124.272 120.300 -0.386 0.000 3.054 350 Y HA -0.142 4.347 4.550 -0.102 0.000 0.210 350 Y C 1.458 177.273 175.900 -0.142 0.000 1.212 350 Y CA 1.565 59.472 58.100 -0.321 0.000 1.118 350 Y CB -1.235 36.930 38.460 -0.492 0.000 1.292 350 Y HN 1.110 nan 8.280 nan 0.000 0.533 351 G N -2.216 106.584 108.800 0.001 0.000 2.284 351 G HA2 -0.321 3.577 3.960 -0.103 0.000 0.230 351 G HA3 -0.321 3.577 3.960 -0.103 0.000 0.230 351 G C 0.652 175.580 174.900 0.047 0.000 1.021 351 G CA 0.452 45.564 45.100 0.020 0.000 0.619 351 G HN 0.398 nan 8.290 nan 0.000 0.510 352 K N 0.358 120.815 120.400 0.095 0.000 2.512 352 K HA 0.969 5.228 4.320 -0.103 0.000 0.272 352 K C 0.275 176.951 176.600 0.126 0.000 1.033 352 K CA 0.339 56.683 56.287 0.096 0.000 1.096 352 K CB 1.026 33.587 32.500 0.103 0.000 1.498 352 K HN 1.143 nan 8.250 nan 0.000 0.629 353 A N -0.004 122.876 122.820 0.100 0.000 2.572 353 A HA 0.693 4.951 4.320 -0.103 0.000 0.295 353 A C -1.420 176.172 177.584 0.014 0.000 1.072 353 A CA -0.652 51.434 52.037 0.080 0.000 0.691 353 A CB 0.809 19.829 19.000 0.033 0.000 1.291 353 A HN 0.452 nan 8.150 nan 0.000 0.404 354 I N 1.717 122.272 120.570 -0.026 0.000 2.362 354 I HA 0.357 4.465 4.170 -0.103 0.000 0.289 354 I C -2.547 173.514 176.117 -0.093 0.000 0.994 354 I CA -2.161 59.068 61.300 -0.119 0.000 1.158 354 I CB 2.255 40.119 38.000 -0.226 0.000 1.315 354 I HN 0.301 nan 8.210 nan 0.000 0.451 355 P HA 0.284 nan 4.420 nan 0.000 0.282 355 P C 0.897 178.142 177.300 -0.092 0.000 1.262 355 P CA -0.190 62.863 63.100 -0.079 0.000 0.773 355 P CB 1.038 32.693 31.700 -0.075 0.000 0.879 356 I N 2.864 123.392 120.570 -0.070 0.000 2.194 356 I HA -0.272 3.836 4.170 -0.103 0.000 0.246 356 I C 2.194 178.265 176.117 -0.076 0.000 1.093 356 I CA 1.565 62.824 61.300 -0.069 0.000 1.355 356 I CB -0.323 37.651 38.000 -0.042 0.000 1.046 356 I HN 0.526 nan 8.210 nan 0.000 0.413 357 E N 0.076 120.239 120.200 -0.062 0.000 2.463 357 E HA -0.230 4.058 4.350 -0.103 0.000 0.201 357 E C 1.720 178.272 176.600 -0.080 0.000 1.045 357 E CA 1.394 57.762 56.400 -0.054 0.000 0.872 357 E CB -0.480 29.198 29.700 -0.037 0.000 0.797 357 E HN 0.317 nan 8.360 nan 0.000 0.538 358 T N 0.840 115.320 114.554 -0.123 0.000 3.067 358 T HA 0.114 4.402 4.350 -0.103 0.000 0.261 358 T C 1.653 176.145 174.700 -0.346 0.000 1.110 358 T CA 0.836 62.829 62.100 -0.178 0.000 1.113 358 T CB -0.134 68.627 68.868 -0.177 0.000 0.917 358 T HN 0.494 nan 8.240 nan 0.000 0.499 359 I N -2.545 117.827 120.570 -0.331 0.000 4.310 359 I HA 0.490 4.599 4.170 -0.103 0.000 0.328 359 I C 0.258 176.302 176.117 -0.122 0.000 1.406 359 I CA -0.602 60.397 61.300 -0.502 0.000 1.174 359 I CB 0.215 37.985 38.000 -0.384 0.000 1.279 359 I HN -0.158 nan 8.210 nan 0.000 0.471 360 K N 3.228 123.593 120.400 -0.059 0.000 2.171 360 K HA 0.528 4.786 4.320 -0.103 0.000 0.274 360 K C 0.180 176.815 176.600 0.058 0.000 1.110 360 K CA 0.630 56.922 56.287 0.008 0.000 0.952 360 K CB -0.190 32.305 32.500 -0.008 0.000 1.309 360 K HN 0.556 nan 8.250 nan 0.000 0.414 361 G N 2.065 110.927 108.800 0.103 0.000 2.911 361 G HA2 0.287 4.185 3.960 -0.103 0.000 0.686 361 G HA3 0.287 4.185 3.960 -0.103 0.000 0.686 361 G C 0.012 175.021 174.900 0.181 0.000 1.136 361 G CA -0.559 44.603 45.100 0.104 0.000 0.764 361 G HN 1.138 nan 8.290 nan 0.000 0.626 362 G N 0.575 109.422 108.800 0.078 0.000 2.631 362 G HA2 0.306 4.204 3.960 -0.103 0.000 0.504 362 G HA3 0.306 4.204 3.960 -0.103 0.000 0.504 362 G C -0.366 174.411 174.900 -0.204 0.000 1.306 362 G CA 0.071 45.148 45.100 -0.038 0.000 0.897 362 G HN 1.332 nan 8.290 nan 0.000 0.520 363 R N 0.597 120.850 120.500 -0.412 0.000 2.338 363 R HA 0.645 4.924 4.340 -0.103 0.000 0.317 363 R C -0.616 175.369 176.300 -0.525 0.000 0.968 363 R CA -0.811 55.123 56.100 -0.278 0.000 0.849 363 R CB 1.351 31.578 30.300 -0.122 0.000 1.128 363 R HN 0.627 nan 8.270 nan 0.000 0.448 364 H N 2.236 121.448 119.070 0.237 0.000 2.851 364 H HA 0.319 4.813 4.556 -0.104 0.000 0.372 364 H C -1.292 173.912 175.328 -0.207 0.000 1.158 364 H CA -0.943 55.141 56.048 0.059 0.000 1.159 364 H CB 2.444 32.193 29.762 -0.022 0.000 1.757 364 H HN 0.221 nan 8.280 nan 0.000 0.546 365 L N 3.225 124.171 121.223 -0.461 0.000 2.325 365 L HA 0.489 4.767 4.340 -0.103 0.000 0.281 365 L C -1.112 175.479 176.870 -0.466 0.000 1.004 365 L CA -0.350 54.008 54.840 -0.803 0.000 0.823 365 L CB 0.766 41.868 42.059 -1.595 0.000 1.236 365 L HN 0.502 nan 8.230 nan 0.000 0.415 366 I N 5.555 125.903 120.570 -0.370 0.000 2.355 366 I HA 0.313 4.421 4.170 -0.103 0.000 0.288 366 I C -0.839 175.187 176.117 -0.151 0.000 0.999 366 I CA -0.346 60.831 61.300 -0.204 0.000 1.163 366 I CB 1.102 39.025 38.000 -0.129 0.000 1.316 366 I HN 0.464 nan 8.210 nan 0.000 0.454 367 F N 5.030 125.035 119.950 0.093 0.000 2.420 367 F HA 0.333 4.796 4.527 -0.107 0.000 0.352 367 F C 0.317 176.230 175.800 0.189 0.000 1.108 367 F CA -0.167 57.907 58.000 0.123 0.000 1.162 367 F CB 0.919 39.975 39.000 0.093 0.000 1.118 367 F HN 0.375 nan 8.300 nan 0.000 0.510 368 C N 3.916 123.438 119.300 0.369 0.000 2.498 368 C HA 0.205 4.603 4.460 -0.103 0.000 0.316 368 C C 1.495 176.642 174.990 0.263 0.000 1.209 368 C CA -0.759 58.462 59.018 0.338 0.000 1.518 368 C CB 0.980 28.923 27.740 0.338 0.000 2.147 368 C HN 0.942 nan 8.230 nan 0.000 0.483 369 H N 1.149 120.303 119.070 0.140 0.000 2.518 369 H HA -0.026 4.467 4.556 -0.104 0.000 0.289 369 H C 0.543 175.910 175.328 0.065 0.000 1.051 369 H CA 1.582 57.685 56.048 0.091 0.000 1.280 369 H CB 0.094 29.906 29.762 0.083 0.000 1.380 369 H HN 0.625 nan 8.280 nan 0.000 0.566 370 S N -0.751 114.601 115.700 -0.580 0.000 2.588 370 S HA 0.370 4.779 4.470 -0.103 0.000 0.275 370 S C 0.551 174.942 174.600 -0.348 0.000 1.130 370 S CA -0.950 56.942 58.200 -0.513 0.000 0.855 370 S CB 2.856 65.635 63.200 -0.702 0.000 1.116 370 S HN 0.201 nan 8.310 nan 0.000 0.472 371 K N 1.154 121.291 120.400 -0.439 0.000 2.147 371 K HA -0.096 4.162 4.320 -0.103 0.000 0.205 371 K C 1.891 178.251 176.600 -0.400 0.000 1.049 371 K CA 1.271 57.137 56.287 -0.701 0.000 0.936 371 K CB -0.237 31.590 32.500 -1.121 0.000 0.722 371 K HN 0.629 nan 8.250 nan 0.000 0.446 372 K N 1.788 122.025 120.400 -0.272 0.000 2.032 372 K HA -0.165 4.093 4.320 -0.103 0.000 0.209 372 K C 1.971 178.519 176.600 -0.087 0.000 1.048 372 K CA 1.545 57.743 56.287 -0.149 0.000 0.927 372 K CB 0.105 32.534 32.500 -0.117 0.000 0.712 372 K HN 0.006 nan 8.250 nan 0.000 0.441 373 K N -0.029 120.323 120.400 -0.081 0.000 2.097 373 K HA -0.109 4.149 4.320 -0.103 0.000 0.205 373 K C 2.227 178.859 176.600 0.054 0.000 1.050 373 K CA 1.225 57.515 56.287 0.004 0.000 0.938 373 K CB -0.147 32.391 32.500 0.064 0.000 0.718 373 K HN 0.276 nan 8.250 nan 0.000 0.442 374 C N 1.559 120.878 119.300 0.031 0.000 2.413 374 C HA -0.137 4.262 4.460 -0.103 0.000 0.276 374 C C 2.189 177.245 174.990 0.110 0.000 1.248 374 C CA 0.846 59.922 59.018 0.098 0.000 1.742 374 C CB -0.693 27.115 27.740 0.114 0.000 2.017 374 C HN 0.489 nan 8.230 nan 0.000 0.481 375 D N 0.427 120.872 120.400 0.075 0.000 2.084 375 D HA -0.100 4.478 4.640 -0.103 0.000 0.196 375 D C 2.106 178.443 176.300 0.061 0.000 0.985 375 D CA 1.211 55.263 54.000 0.086 0.000 0.826 375 D CB -0.534 40.301 40.800 0.060 0.000 0.978 375 D HN 0.627 nan 8.370 nan 0.000 0.456 376 E N 0.676 120.901 120.200 0.042 0.000 2.031 376 E HA -0.129 4.159 4.350 -0.103 0.000 0.193 376 E C 2.368 179.000 176.600 0.054 0.000 0.994 376 E CA 0.318 56.740 56.400 0.037 0.000 0.800 376 E CB -0.164 29.548 29.700 0.019 0.000 0.752 376 E HN 0.189 nan 8.360 nan 0.000 0.447 377 L N 0.804 122.075 121.223 0.080 0.000 1.989 377 L HA -0.236 4.043 4.340 -0.103 0.000 0.211 377 L C 2.529 179.445 176.870 0.076 0.000 1.071 377 L CA 1.441 56.342 54.840 0.101 0.000 0.749 377 L CB -0.388 41.771 42.059 0.167 0.000 0.890 377 L HN 0.159 nan 8.230 nan 0.000 0.431 378 A N -0.312 122.555 122.820 0.078 0.000 1.917 378 A HA -0.274 3.984 4.320 -0.103 0.000 0.219 378 A C 2.398 180.012 177.584 0.049 0.000 1.182 378 A CA 2.060 54.135 52.037 0.064 0.000 0.633 378 A CB -0.904 18.141 19.000 0.076 0.000 0.819 378 A HN 0.610 nan 8.150 nan 0.000 0.448 379 A N -0.233 122.616 122.820 0.048 0.000 1.845 379 A HA -0.157 4.101 4.320 -0.103 0.000 0.215 379 A C 2.068 179.670 177.584 0.031 0.000 1.195 379 A CA 2.434 54.493 52.037 0.037 0.000 0.616 379 A CB -0.546 18.474 19.000 0.034 0.000 0.832 379 A HN 0.456 nan 8.150 nan 0.000 0.443 380 K N 0.102 120.522 120.400 0.034 0.000 2.059 380 K HA -0.143 4.115 4.320 -0.103 0.000 0.212 380 K C 1.746 178.360 176.600 0.023 0.000 1.050 380 K CA 1.932 58.236 56.287 0.029 0.000 0.927 380 K CB -0.658 31.864 32.500 0.037 0.000 0.714 380 K HN 0.502 nan 8.250 nan 0.000 0.447 381 L N -0.389 120.849 121.223 0.026 0.000 2.072 381 L HA -0.117 4.161 4.340 -0.103 0.000 0.205 381 L C 2.366 179.247 176.870 0.018 0.000 1.079 381 L CA 1.327 56.177 54.840 0.017 0.000 0.752 381 L CB -0.518 41.550 42.059 0.016 0.000 0.906 381 L HN 0.140 nan 8.230 nan 0.000 0.436 382 S N 0.202 115.916 115.700 0.023 0.000 2.382 382 S HA -0.110 4.298 4.470 -0.103 0.000 0.228 382 S C 1.658 176.268 174.600 0.017 0.000 1.027 382 S CA 1.203 59.416 58.200 0.021 0.000 0.991 382 S CB -0.438 62.776 63.200 0.024 0.000 0.823 382 S HN 0.580 nan 8.310 nan 0.000 0.469 383 G N 0.013 108.823 108.800 0.016 0.000 3.340 383 G HA2 0.296 4.194 3.960 -0.103 0.000 0.240 383 G HA3 0.296 4.194 3.960 -0.103 0.000 0.240 383 G C 0.466 175.373 174.900 0.010 0.000 1.327 383 G CA 0.065 45.173 45.100 0.013 0.000 1.170 383 G HN 0.333 nan 8.290 nan 0.000 0.520 384 L N -1.486 119.743 121.223 0.010 0.000 3.284 384 L HA 0.397 4.676 4.340 -0.103 0.000 0.294 384 L C 1.631 178.504 176.870 0.006 0.000 1.183 384 L CA 0.947 55.791 54.840 0.006 0.000 1.056 384 L CB 0.593 42.654 42.059 0.004 0.000 1.513 384 L HN 0.326 nan 8.230 nan 0.000 0.601 385 G N 0.067 108.872 108.800 0.009 0.000 2.154 385 G HA2 -0.164 3.734 3.960 -0.103 0.000 0.186 385 G HA3 -0.164 3.734 3.960 -0.103 0.000 0.186 385 G C -0.036 174.872 174.900 0.013 0.000 1.000 385 G CA -0.028 45.078 45.100 0.010 0.000 0.664 385 G HN 0.126 nan 8.290 nan 0.000 0.513 386 L N 0.534 121.766 121.223 0.015 0.000 2.322 386 L HA 0.502 4.780 4.340 -0.103 0.000 0.279 386 L C 0.523 177.409 176.870 0.026 0.000 1.036 386 L CA -1.181 53.672 54.840 0.022 0.000 0.807 386 L CB 1.462 43.532 42.059 0.020 0.000 1.226 386 L HN 0.118 nan 8.230 nan 0.000 0.433 387 N N 2.464 121.183 118.700 0.032 0.000 2.671 387 N HA 0.307 4.986 4.740 -0.103 0.000 0.274 387 N C -0.691 174.843 175.510 0.041 0.000 1.188 387 N CA -0.102 52.968 53.050 0.033 0.000 1.065 387 N CB 0.415 38.921 38.487 0.031 0.000 1.415 387 N HN 0.666 nan 8.380 nan 0.000 0.511 388 A N 2.038 124.880 122.820 0.037 0.000 2.325 388 A HA 0.742 5.001 4.320 -0.103 0.000 0.333 388 A C -0.496 177.113 177.584 0.042 0.000 1.155 388 A CA -0.558 51.504 52.037 0.041 0.000 0.814 388 A CB 1.084 20.106 19.000 0.037 0.000 1.206 388 A HN 0.632 nan 8.150 nan 0.000 0.482 389 V N -1.794 118.150 119.914 0.049 0.000 3.012 389 V HA 0.904 4.962 4.120 -0.103 0.000 0.307 389 V C -0.219 175.914 176.094 0.066 0.000 1.166 389 V CA -0.364 61.967 62.300 0.050 0.000 0.974 389 V CB 1.070 32.920 31.823 0.045 0.000 1.040 389 V HN 1.868 nan 8.190 nan 0.000 0.428 390 A N 3.228 126.091 122.820 0.072 0.000 2.312 390 A HA 0.943 5.202 4.320 -0.103 0.000 0.328 390 A C -1.269 176.351 177.584 0.061 0.000 1.158 390 A CA -0.727 51.377 52.037 0.112 0.000 0.821 390 A CB 1.419 20.529 19.000 0.182 0.000 1.170 390 A HN 1.858 nan 8.150 nan 0.000 0.490 391 Y N 1.462 121.738 120.300 -0.040 0.000 2.441 391 Y HA 0.590 5.073 4.550 -0.112 0.000 0.334 391 Y C -1.431 174.446 175.900 -0.038 0.000 1.061 391 Y CA -0.782 57.200 58.100 -0.197 0.000 1.032 391 Y CB 1.502 39.866 38.460 -0.160 0.000 1.266 391 Y HN 0.903 nan 8.280 nan 0.000 0.441 392 Y N 2.140 121.864 120.300 -0.959 0.000 2.750 392 Y HA 0.463 4.945 4.550 -0.112 0.000 0.335 392 Y C -0.966 174.524 175.900 -0.683 0.000 1.252 392 Y CA -1.859 55.859 58.100 -0.637 0.000 1.064 392 Y CB 0.587 38.889 38.460 -0.264 0.000 1.321 392 Y HN 0.700 nan 8.280 nan 0.000 0.451 393 R N 1.191 121.602 120.500 -0.148 0.000 2.486 393 R HA 0.344 4.622 4.340 -0.103 0.000 0.303 393 R C 0.771 177.015 176.300 -0.093 0.000 0.958 393 R CA 1.998 58.023 56.100 -0.126 0.000 1.077 393 R CB -0.625 29.651 30.300 -0.040 0.000 0.921 393 R HN 1.411 nan 8.270 nan 0.000 0.406 394 G N 3.645 112.348 108.800 -0.161 0.000 2.481 394 G HA2 -0.208 3.691 3.960 -0.103 0.000 0.200 394 G HA3 -0.208 3.691 3.960 -0.103 0.000 0.200 394 G C 0.076 174.862 174.900 -0.190 0.000 1.012 394 G CA -0.150 44.881 45.100 -0.114 0.000 0.676 394 G HN 0.478 nan 8.290 nan 0.000 0.488 395 L N 0.860 121.850 121.223 -0.389 0.000 2.488 395 L HA 0.643 4.922 4.340 -0.103 0.000 0.249 395 L C 0.159 176.941 176.870 -0.147 0.000 1.151 395 L CA -0.619 54.016 54.840 -0.342 0.000 0.806 395 L CB 0.628 42.341 42.059 -0.576 0.000 1.261 395 L HN 0.204 nan 8.230 nan 0.000 0.484 396 D N -1.249 119.130 120.400 -0.035 0.000 2.233 396 D HA 0.210 4.788 4.640 -0.103 0.000 0.240 396 D C 0.754 177.135 176.300 0.135 0.000 1.074 396 D CA -0.467 53.562 54.000 0.050 0.000 0.838 396 D CB 1.785 42.593 40.800 0.014 0.000 1.124 396 D HN 0.219 nan 8.370 nan 0.000 0.475 397 V N 2.779 122.776 119.914 0.139 0.000 2.764 397 V HA -0.236 3.823 4.120 -0.103 0.000 0.261 397 V C 2.015 178.074 176.094 -0.059 0.000 1.108 397 V CA 1.758 64.044 62.300 -0.023 0.000 1.129 397 V CB -0.571 31.203 31.823 -0.082 0.000 0.701 397 V HN 0.580 nan 8.190 nan 0.000 0.495 398 S N 0.434 116.129 115.700 -0.008 0.000 2.447 398 S HA -0.131 4.277 4.470 -0.103 0.000 0.233 398 S C 2.048 176.642 174.600 -0.011 0.000 1.006 398 S CA 1.354 59.547 58.200 -0.012 0.000 0.957 398 S CB -0.208 62.991 63.200 -0.001 0.000 0.773 398 S HN 0.714 nan 8.310 nan 0.000 0.507 399 V N -0.013 119.903 119.914 0.003 0.000 2.867 399 V HA 0.074 4.133 4.120 -0.103 0.000 0.260 399 V C 0.703 176.796 176.094 -0.003 0.000 1.099 399 V CA 1.015 63.322 62.300 0.010 0.000 1.122 399 V CB -0.935 30.911 31.823 0.038 0.000 0.708 399 V HN 0.408 nan 8.190 nan 0.000 0.490 400 I N 4.058 124.605 120.570 -0.038 0.000 2.291 400 I HA 0.331 4.440 4.170 -0.103 0.000 0.292 400 I C -1.894 174.212 176.117 -0.019 0.000 1.064 400 I CA -1.901 59.381 61.300 -0.030 0.000 1.269 400 I CB 1.035 38.989 38.000 -0.077 0.000 1.418 400 I HN 0.180 nan 8.210 nan 0.000 0.485 401 P HA 0.040 nan 4.420 nan 0.000 0.266 401 P C 0.553 177.826 177.300 -0.044 0.000 1.195 401 P CA -0.026 63.061 63.100 -0.021 0.000 0.768 401 P CB 0.937 32.629 31.700 -0.013 0.000 0.838 402 T N 0.256 114.782 114.554 -0.047 0.000 2.915 402 T HA -0.013 4.275 4.350 -0.103 0.000 0.269 402 T C 1.037 175.684 174.700 -0.088 0.000 1.071 402 T CA 1.398 63.456 62.100 -0.070 0.000 1.132 402 T CB -0.161 68.676 68.868 -0.051 0.000 0.878 402 T HN 0.764 nan 8.240 nan 0.000 0.479 403 S N -1.279 114.381 115.700 -0.067 0.000 2.688 403 S HA 0.682 5.090 4.470 -0.103 0.000 0.275 403 S C -0.197 174.374 174.600 -0.048 0.000 1.175 403 S CA -0.389 57.770 58.200 -0.069 0.000 0.818 403 S CB 1.624 64.790 63.200 -0.056 0.000 1.157 403 S HN 0.867 nan 8.310 nan 0.000 0.482 404 G N 0.478 109.252 108.800 -0.045 0.000 2.699 404 G HA2 0.108 4.006 3.960 -0.103 0.000 0.686 404 G HA3 0.108 4.006 3.960 -0.103 0.000 0.686 404 G C -1.448 173.437 174.900 -0.024 0.000 1.301 404 G CA -0.546 44.538 45.100 -0.027 0.000 0.816 404 G HN 0.903 nan 8.290 nan 0.000 0.595 405 D N -0.673 119.722 120.400 -0.008 0.000 2.455 405 D HA 0.450 5.029 4.640 -0.103 0.000 0.241 405 D C 0.549 176.863 176.300 0.024 0.000 1.138 405 D CA 1.079 55.083 54.000 0.007 0.000 0.877 405 D CB 1.720 42.536 40.800 0.027 0.000 1.187 405 D HN 1.152 nan 8.370 nan 0.000 0.451 406 V N 2.468 122.409 119.914 0.044 0.000 3.177 406 V HA 0.423 4.481 4.120 -0.103 0.000 0.287 406 V C -1.677 174.489 176.094 0.120 0.000 1.465 406 V CA -0.718 61.626 62.300 0.072 0.000 1.020 406 V CB 2.021 33.884 31.823 0.065 0.000 1.152 406 V HN 0.440 nan 8.190 nan 0.000 0.448 407 I N 5.578 126.214 120.570 0.109 0.000 2.439 407 I HA 0.490 4.598 4.170 -0.103 0.000 0.283 407 I C -0.655 175.500 176.117 0.063 0.000 1.023 407 I CA -0.842 60.519 61.300 0.103 0.000 1.100 407 I CB 1.923 39.968 38.000 0.075 0.000 1.238 407 I HN 0.347 nan 8.210 nan 0.000 0.445 408 V N 7.125 127.063 119.914 0.040 0.000 2.407 408 V HA 0.331 4.389 4.120 -0.103 0.000 0.278 408 V C 0.086 176.134 176.094 -0.077 0.000 1.037 408 V CA -0.641 61.662 62.300 0.005 0.000 0.900 408 V CB 1.766 33.611 31.823 0.037 0.000 0.983 408 V HN 0.385 nan 8.190 nan 0.000 0.459 409 V N 4.730 124.641 119.914 -0.004 0.000 2.328 409 V HA 0.859 4.917 4.120 -0.103 0.000 0.278 409 V C 0.347 176.478 176.094 0.062 0.000 1.021 409 V CA -0.133 62.175 62.300 0.014 0.000 0.838 409 V CB 0.893 32.766 31.823 0.083 0.000 0.999 409 V HN 1.033 nan 8.190 nan 0.000 0.447 410 A N 3.790 126.609 122.820 -0.002 0.000 2.530 410 A HA 0.977 5.235 4.320 -0.103 0.000 0.288 410 A C 0.103 177.796 177.584 0.183 0.000 1.172 410 A CA -0.130 51.973 52.037 0.109 0.000 0.733 410 A CB 1.922 20.976 19.000 0.090 0.000 1.320 410 A HN 0.772 nan 8.150 nan 0.000 0.419 411 T N -2.287 112.413 114.554 0.243 0.000 2.902 411 T HA 0.366 4.654 4.350 -0.103 0.000 0.287 411 T C 0.021 174.942 174.700 0.368 0.000 1.048 411 T CA 0.048 62.302 62.100 0.256 0.000 0.941 411 T CB 0.199 69.140 68.868 0.121 0.000 1.432 411 T HN 0.360 nan 8.240 nan 0.000 0.586 412 D N 0.228 120.775 120.400 0.245 0.000 2.407 412 D HA 0.104 4.683 4.640 -0.103 0.000 0.234 412 D C 1.920 178.345 176.300 0.208 0.000 1.029 412 D CA 0.546 54.667 54.000 0.202 0.000 0.937 412 D CB -0.518 40.326 40.800 0.074 0.000 0.882 412 D HN 0.653 nan 8.370 nan 0.000 0.531 413 A N -0.091 122.864 122.820 0.225 0.000 2.015 413 A HA -0.061 4.198 4.320 -0.103 0.000 0.219 413 A C 1.839 179.562 177.584 0.232 0.000 1.163 413 A CA 0.637 52.800 52.037 0.210 0.000 0.646 413 A CB -0.116 19.010 19.000 0.209 0.000 0.806 413 A HN 0.277 nan 8.150 nan 0.000 0.448 414 L N -0.799 120.591 121.223 0.278 0.000 2.928 414 L HA 0.275 4.554 4.340 -0.103 0.000 0.246 414 L C 1.783 178.921 176.870 0.446 0.000 1.239 414 L CA -0.103 54.855 54.840 0.198 0.000 1.035 414 L CB 0.110 42.168 42.059 -0.001 0.000 1.360 414 L HN 0.518 nan 8.230 nan 0.000 0.529 415 M N -0.122 119.699 119.600 0.368 0.000 2.193 415 M HA -0.001 4.418 4.480 -0.103 0.000 0.265 415 M C 0.915 177.339 176.300 0.207 0.000 1.071 415 M CA 1.270 56.711 55.300 0.235 0.000 1.140 415 M CB 0.418 33.047 32.600 0.048 0.000 1.369 415 M HN 0.316 nan 8.290 nan 0.000 0.423 416 T N -3.523 111.161 114.554 0.217 0.000 2.908 416 T HA 0.625 4.914 4.350 -0.103 0.000 0.290 416 T C 0.797 175.633 174.700 0.227 0.000 1.034 416 T CA -0.155 62.083 62.100 0.229 0.000 1.010 416 T CB 1.795 70.825 68.868 0.270 0.000 1.068 416 T HN 0.532 nan 8.240 nan 0.000 0.481 417 G N 1.512 110.445 108.800 0.221 0.000 2.562 417 G HA2 -0.297 3.602 3.960 -0.103 0.000 0.241 417 G HA3 -0.297 3.602 3.960 -0.103 0.000 0.241 417 G C 0.024 175.002 174.900 0.129 0.000 1.120 417 G CA 0.402 45.627 45.100 0.208 0.000 0.673 417 G HN 1.059 nan 8.290 nan 0.000 0.519 418 F N 3.079 123.021 119.950 -0.014 0.000 2.518 418 F HA 0.541 5.007 4.527 -0.101 0.000 0.359 418 F C 0.440 176.212 175.800 -0.048 0.000 1.118 418 F CA 0.845 58.795 58.000 -0.082 0.000 1.287 418 F CB 1.082 40.064 39.000 -0.030 0.000 1.132 418 F HN 0.026 nan 8.300 nan 0.000 0.587 419 T N 4.926 118.816 114.554 -1.106 0.000 2.815 419 T HA 0.446 4.734 4.350 -0.103 0.000 0.289 419 T C 0.543 174.385 174.700 -1.431 0.000 1.000 419 T CA -0.198 61.370 62.100 -0.887 0.000 0.958 419 T CB 1.215 69.722 68.868 -0.602 0.000 0.944 419 T HN 0.804 nan 8.240 nan 0.000 0.442 420 G N 1.466 109.599 108.800 -1.113 0.000 3.519 420 G HA2 0.303 4.202 3.960 -0.103 0.000 0.269 420 G HA3 0.303 4.202 3.960 -0.103 0.000 0.269 420 G C 0.224 174.417 174.900 -1.178 0.000 1.028 420 G CA -0.417 43.953 45.100 -1.218 0.000 0.809 420 G HN 0.769 nan 8.290 nan 0.000 0.521 421 D N -0.602 119.363 120.400 -0.725 0.000 2.699 421 D HA -0.191 4.387 4.640 -0.103 0.000 0.239 421 D C -0.533 175.513 176.300 -0.423 0.000 1.136 421 D CA 0.351 54.081 54.000 -0.450 0.000 0.668 421 D CB -1.776 38.811 40.800 -0.354 0.000 1.060 421 D HN 0.172 nan 8.370 nan 0.000 0.429 422 F N 0.326 120.215 119.950 -0.102 0.000 2.396 422 F HA 0.300 4.763 4.527 -0.106 0.000 0.343 422 F C 1.903 177.649 175.800 -0.089 0.000 1.104 422 F CA -0.746 57.194 58.000 -0.099 0.000 1.161 422 F CB 0.793 39.769 39.000 -0.040 0.000 1.146 422 F HN -0.115 nan 8.300 nan 0.000 0.522 423 D N 0.244 120.669 120.400 0.042 0.000 2.277 423 D HA -0.032 4.547 4.640 -0.103 0.000 0.208 423 D C 0.686 177.072 176.300 0.143 0.000 0.962 423 D CA 0.949 54.969 54.000 0.034 0.000 0.865 423 D CB 0.296 41.069 40.800 -0.044 0.000 0.939 423 D HN 0.450 nan 8.370 nan 0.000 0.510 424 S N -0.995 114.836 115.700 0.218 0.000 2.625 424 S HA 0.571 4.979 4.470 -0.103 0.000 0.271 424 S C -1.174 173.530 174.600 0.173 0.000 1.161 424 S CA -0.816 57.530 58.200 0.243 0.000 0.820 424 S CB 2.371 65.746 63.200 0.292 0.000 1.137 424 S HN -0.181 nan 8.310 nan 0.000 0.470 425 V N 1.474 121.481 119.914 0.155 0.000 2.760 425 V HA 0.573 4.632 4.120 -0.103 0.000 0.309 425 V C -1.066 175.071 176.094 0.072 0.000 1.077 425 V CA -0.600 61.777 62.300 0.128 0.000 0.910 425 V CB 1.712 33.728 31.823 0.321 0.000 1.008 425 V HN 0.908 nan 8.190 nan 0.000 0.424 426 I N 3.513 124.081 120.570 -0.003 0.000 2.418 426 I HA 0.456 4.564 4.170 -0.103 0.000 0.287 426 I C -1.182 174.993 176.117 0.097 0.000 1.008 426 I CA -0.322 60.918 61.300 -0.101 0.000 1.104 426 I CB 1.910 39.737 38.000 -0.290 0.000 1.264 426 I HN 0.528 nan 8.210 nan 0.000 0.438 427 D N 4.969 125.437 120.400 0.114 0.000 2.308 427 D HA 0.235 4.814 4.640 -0.103 0.000 0.242 427 D C 0.795 177.220 176.300 0.209 0.000 1.059 427 D CA -0.676 53.477 54.000 0.256 0.000 0.830 427 D CB 1.781 42.754 40.800 0.288 0.000 1.161 427 D HN 0.687 nan 8.370 nan 0.000 0.494 428 C N 2.427 121.776 119.300 0.082 0.000 2.456 428 C HA 0.173 4.571 4.460 -0.103 0.000 0.279 428 C C 1.126 175.936 174.990 -0.300 0.000 1.427 428 C CA 0.104 58.860 59.018 -0.437 0.000 1.778 428 C CB -1.664 25.263 27.740 -1.354 0.000 1.842 428 C HN 0.873 nan 8.230 nan 0.000 0.531 429 N N 0.523 119.162 118.700 -0.102 0.000 2.863 429 N HA -0.176 4.503 4.740 -0.103 0.000 0.245 429 N C 0.043 175.499 175.510 -0.091 0.000 1.001 429 N CA 1.122 54.141 53.050 -0.051 0.000 0.901 429 N CB -1.649 36.844 38.487 0.011 0.000 1.124 429 N HN 0.910 nan 8.380 nan 0.000 0.582 430 T N -2.164 112.297 114.554 -0.154 0.000 2.912 430 T HA 0.793 5.081 4.350 -0.103 0.000 0.288 430 T C 0.165 174.850 174.700 -0.024 0.000 1.030 430 T CA -0.273 61.763 62.100 -0.106 0.000 1.020 430 T CB 2.399 71.162 68.868 -0.174 0.000 1.056 430 T HN 0.441 nan 8.240 nan 0.000 0.480 431 C N 0.302 119.613 119.300 0.019 0.000 3.173 431 C HA 0.860 5.259 4.460 -0.103 0.000 0.310 431 C C -0.653 174.393 174.990 0.092 0.000 1.306 431 C CA -0.889 58.167 59.018 0.064 0.000 1.426 431 C CB 0.778 28.529 27.740 0.020 0.000 1.800 431 C HN 0.873 nan 8.230 nan 0.000 0.470 432 V N 1.979 121.953 119.914 0.101 0.000 2.394 432 V HA 0.722 4.780 4.120 -0.103 0.000 0.282 432 V C 0.540 176.670 176.094 0.059 0.000 1.031 432 V CA 0.492 62.848 62.300 0.094 0.000 0.881 432 V CB 1.239 33.111 31.823 0.082 0.000 0.982 432 V HN 1.152 nan 8.190 nan 0.000 0.451 433 T N 4.020 118.611 114.554 0.062 0.000 2.864 433 T HA 0.577 4.865 4.350 -0.103 0.000 0.289 433 T C -1.142 173.604 174.700 0.076 0.000 1.082 433 T CA -0.466 61.669 62.100 0.059 0.000 1.009 433 T CB 2.115 71.017 68.868 0.057 0.000 1.234 433 T HN 0.721 nan 8.240 nan 0.000 0.526 434 Q N 0.690 120.544 119.800 0.091 0.000 2.394 434 Q HA 0.659 4.937 4.340 -0.103 0.000 0.273 434 Q C -1.301 174.765 176.000 0.111 0.000 1.089 434 Q CA -0.797 55.079 55.803 0.122 0.000 0.812 434 Q CB 2.493 31.350 28.738 0.199 0.000 1.353 434 Q HN 0.681 nan 8.270 nan 0.000 0.438 435 T N 0.236 114.844 114.554 0.090 0.000 2.906 435 T HA 0.502 4.790 4.350 -0.103 0.000 0.295 435 T C -1.463 173.256 174.700 0.032 0.000 1.061 435 T CA -0.600 61.539 62.100 0.066 0.000 1.000 435 T CB 1.862 70.758 68.868 0.047 0.000 1.103 435 T HN 0.341 nan 8.240 nan 0.000 0.486 436 V N 1.587 121.498 119.914 -0.005 0.000 2.495 436 V HA 0.677 4.736 4.120 -0.103 0.000 0.298 436 V C -1.508 174.428 176.094 -0.263 0.000 1.031 436 V CA -0.606 61.630 62.300 -0.107 0.000 0.871 436 V CB 1.741 33.503 31.823 -0.102 0.000 0.988 436 V HN 0.963 nan 8.190 nan 0.000 0.432 437 D N 4.826 125.085 120.400 -0.234 0.000 2.492 437 D HA 0.411 4.989 4.640 -0.103 0.000 0.248 437 D C -0.808 175.368 176.300 -0.207 0.000 1.101 437 D CA -0.328 53.549 54.000 -0.205 0.000 0.840 437 D CB 1.105 41.882 40.800 -0.039 0.000 1.209 437 D HN 0.371 nan 8.370 nan 0.000 0.524 438 F N 2.547 122.550 119.950 0.089 0.000 2.626 438 F HA 0.149 4.615 4.527 -0.102 0.000 0.353 438 F C 1.711 177.534 175.800 0.039 0.000 1.230 438 F CA -0.415 57.620 58.000 0.058 0.000 1.298 438 F CB -0.111 38.837 39.000 -0.086 0.000 1.670 438 F HN 0.311 nan 8.300 nan 0.000 0.633 439 S N -0.376 115.419 115.700 0.159 0.000 2.607 439 S HA 0.020 4.428 4.470 -0.103 0.000 0.224 439 S C 0.914 175.562 174.600 0.081 0.000 0.969 439 S CA -0.224 58.034 58.200 0.096 0.000 0.927 439 S CB -0.671 62.566 63.200 0.061 0.000 0.772 439 S HN 0.581 nan 8.310 nan 0.000 0.533 440 L N 2.242 123.529 121.223 0.107 0.000 3.954 440 L HA -0.188 4.091 4.340 -0.103 0.000 0.462 440 L C -0.622 176.269 176.870 0.035 0.000 1.195 440 L CA 0.777 55.658 54.840 0.069 0.000 0.739 440 L CB -1.548 40.538 42.059 0.044 0.000 1.599 440 L HN 0.585 nan 8.230 nan 0.000 0.838 441 D N -1.508 118.908 120.400 0.026 0.000 2.945 441 D HA 0.233 4.812 4.640 -0.103 0.000 0.340 441 D C -1.584 174.703 176.300 -0.022 0.000 1.240 441 D CA -1.093 52.908 54.000 0.002 0.000 0.749 441 D CB 0.570 41.373 40.800 0.005 0.000 1.217 441 D HN 0.160 nan 8.370 nan 0.000 0.514 442 P HA -0.036 nan 4.420 nan 0.000 0.228 442 P C 0.879 178.188 177.300 0.014 0.000 1.166 442 P CA 0.852 63.943 63.100 -0.015 0.000 0.812 442 P CB 0.863 32.544 31.700 -0.031 0.000 0.857 443 T N -1.890 112.667 114.554 0.005 0.000 2.709 443 T HA 0.371 4.660 4.350 -0.103 0.000 0.174 443 T C 0.573 175.392 174.700 0.198 0.000 0.774 443 T CA -0.207 61.948 62.100 0.090 0.000 1.309 443 T CB -0.566 68.329 68.868 0.045 0.000 2.586 443 T HN 0.047 nan 8.240 nan 0.000 0.401 444 F N 0.462 120.538 119.950 0.210 0.000 2.639 444 F HA 0.885 5.350 4.527 -0.102 0.000 0.339 444 F C -0.972 174.884 175.800 0.094 0.000 1.071 444 F CA -1.127 56.962 58.000 0.149 0.000 0.994 444 F CB 1.455 40.569 39.000 0.189 0.000 1.341 444 F HN 0.283 nan 8.300 nan 0.000 0.498 445 T N 2.083 116.780 114.554 0.238 0.000 2.881 445 T HA 0.544 4.833 4.350 -0.103 0.000 0.290 445 T C -0.826 173.953 174.700 0.131 0.000 1.000 445 T CA -0.375 61.794 62.100 0.115 0.000 0.978 445 T CB 1.300 70.199 68.868 0.052 0.000 0.997 445 T HN 0.544 nan 8.240 nan 0.000 0.443 446 I N 4.067 124.680 120.570 0.072 0.000 2.328 446 I HA 0.315 4.423 4.170 -0.103 0.000 0.287 446 I C 0.240 176.352 176.117 -0.008 0.000 1.012 446 I CA -0.651 60.634 61.300 -0.026 0.000 1.195 446 I CB 1.045 38.875 38.000 -0.283 0.000 1.350 446 I HN 0.657 nan 8.210 nan 0.000 0.464 447 E N 4.557 124.770 120.200 0.022 0.000 2.183 447 E HA 0.495 4.784 4.350 -0.103 0.000 0.271 447 E C -1.061 175.576 176.600 0.062 0.000 0.919 447 E CA -0.828 55.596 56.400 0.040 0.000 0.781 447 E CB 1.795 31.516 29.700 0.036 0.000 1.140 447 E HN 0.277 nan 8.360 nan 0.000 0.402 448 T N 2.505 117.100 114.554 0.068 0.000 2.799 448 T HA 0.425 4.714 4.350 -0.103 0.000 0.286 448 T C -0.235 174.503 174.700 0.064 0.000 0.973 448 T CA -0.498 61.648 62.100 0.078 0.000 1.035 448 T CB 1.142 70.057 68.868 0.079 0.000 0.932 448 T HN 0.654 nan 8.240 nan 0.000 0.469 449 T N -0.398 114.195 114.554 0.065 0.000 2.903 449 T HA 0.591 4.879 4.350 -0.103 0.000 0.299 449 T C -0.479 174.261 174.700 0.066 0.000 1.093 449 T CA -0.881 61.254 62.100 0.058 0.000 1.002 449 T CB 1.613 70.509 68.868 0.047 0.000 1.127 449 T HN 0.307 nan 8.240 nan 0.000 0.488 450 T N 2.261 116.852 114.554 0.062 0.000 2.743 450 T HA 0.642 4.930 4.350 -0.103 0.000 0.292 450 T C 0.310 175.023 174.700 0.021 0.000 0.972 450 T CA -0.492 61.645 62.100 0.062 0.000 0.967 450 T CB 0.513 69.411 68.868 0.050 0.000 0.926 450 T HN 0.949 nan 8.240 nan 0.000 0.459 451 V N 2.036 121.961 119.914 0.020 0.000 3.156 451 V HA 0.814 4.872 4.120 -0.103 0.000 0.311 451 V C -3.083 173.008 176.094 -0.006 0.000 1.208 451 V CA -3.344 58.960 62.300 0.007 0.000 1.063 451 V CB 1.497 33.331 31.823 0.018 0.000 1.098 451 V HN 0.411 nan 8.190 nan 0.000 0.452 452 P HA 0.256 nan 4.420 nan 0.000 0.271 452 P C -0.787 176.505 177.300 -0.013 0.000 1.216 452 P CA -0.124 62.967 63.100 -0.015 0.000 0.771 452 P CB 0.283 31.978 31.700 -0.008 0.000 0.864 453 Q N 2.755 122.540 119.800 -0.024 0.000 2.421 453 Q HA 0.137 4.416 4.340 -0.103 0.000 0.255 453 Q C -0.117 175.868 176.000 -0.025 0.000 1.013 453 Q CA -0.395 55.392 55.803 -0.027 0.000 0.895 453 Q CB 0.456 29.167 28.738 -0.046 0.000 1.271 453 Q HN 0.444 nan 8.270 nan 0.000 0.460 454 D N 1.220 121.607 120.400 -0.022 0.000 2.466 454 D HA 0.215 4.794 4.640 -0.103 0.000 0.262 454 D C 0.554 176.829 176.300 -0.041 0.000 1.177 454 D CA -0.014 53.974 54.000 -0.020 0.000 1.035 454 D CB 0.849 41.648 40.800 -0.001 0.000 1.105 454 D HN 0.640 nan 8.370 nan 0.000 0.551 455 A N 0.425 123.218 122.820 -0.044 0.000 1.892 455 A HA -0.145 4.113 4.320 -0.103 0.000 0.218 455 A C 2.441 179.973 177.584 -0.087 0.000 1.188 455 A CA 2.112 54.109 52.037 -0.067 0.000 0.631 455 A CB -1.122 17.843 19.000 -0.059 0.000 0.822 455 A HN 0.423 nan 8.150 nan 0.000 0.447 456 V N -0.115 119.756 119.914 -0.071 0.000 2.252 456 V HA -0.289 3.769 4.120 -0.103 0.000 0.249 456 V C 2.895 178.918 176.094 -0.119 0.000 1.056 456 V CA 2.597 64.836 62.300 -0.101 0.000 1.022 456 V CB -0.984 30.822 31.823 -0.028 0.000 0.641 456 V HN 0.740 nan 8.190 nan 0.000 0.445 457 S N -0.604 115.048 115.700 -0.080 0.000 2.370 457 S HA -0.288 4.120 4.470 -0.103 0.000 0.226 457 S C 2.226 176.734 174.600 -0.153 0.000 1.033 457 S CA 2.098 60.235 58.200 -0.105 0.000 1.011 457 S CB -0.386 62.764 63.200 -0.083 0.000 0.852 457 S HN 0.544 nan 8.310 nan 0.000 0.457 458 R N 0.088 120.510 120.500 -0.131 0.000 2.081 458 R HA -0.018 4.260 4.340 -0.103 0.000 0.235 458 R C 2.497 178.658 176.300 -0.231 0.000 1.131 458 R CA 1.721 57.734 56.100 -0.145 0.000 0.960 458 R CB -0.560 29.671 30.300 -0.114 0.000 0.856 458 R HN 0.439 nan 8.270 nan 0.000 0.436 459 S N 0.419 115.995 115.700 -0.206 0.000 2.368 459 S HA -0.096 4.312 4.470 -0.103 0.000 0.224 459 S C 1.801 176.275 174.600 -0.209 0.000 1.029 459 S CA 0.852 58.922 58.200 -0.216 0.000 0.988 459 S CB -0.035 63.063 63.200 -0.170 0.000 0.838 459 S HN 0.343 nan 8.310 nan 0.000 0.462 460 Q N 1.085 120.767 119.800 -0.196 0.000 2.046 460 Q HA 0.038 4.317 4.340 -0.103 0.000 0.200 460 Q C 2.324 178.253 176.000 -0.118 0.000 0.975 460 Q CA 1.149 56.863 55.803 -0.147 0.000 0.836 460 Q CB -0.348 28.314 28.738 -0.126 0.000 0.896 460 Q HN 0.489 nan 8.270 nan 0.000 0.428 461 R N 0.309 120.681 120.500 -0.214 0.000 2.081 461 R HA -0.075 4.204 4.340 -0.103 0.000 0.235 461 R C 2.415 178.705 176.300 -0.017 0.000 1.131 461 R CA 1.122 57.060 56.100 -0.270 0.000 0.960 461 R CB -0.253 29.697 30.300 -0.584 0.000 0.856 461 R HN 0.159 nan 8.270 nan 0.000 0.436 462 R N 0.497 120.857 120.500 -0.233 0.000 2.081 462 R HA -0.105 4.173 4.340 -0.103 0.000 0.235 462 R C 2.021 178.203 176.300 -0.198 0.000 1.131 462 R CA 1.705 57.540 56.100 -0.441 0.000 0.960 462 R CB -0.525 29.231 30.300 -0.907 0.000 0.856 462 R HN 0.296 nan 8.270 nan 0.000 0.436 463 G N 0.430 109.122 108.800 -0.180 0.000 2.653 463 G HA2 -0.186 3.713 3.960 -0.103 0.000 0.212 463 G HA3 -0.186 3.713 3.960 -0.103 0.000 0.212 463 G C 1.080 175.971 174.900 -0.016 0.000 1.138 463 G CA -0.038 44.974 45.100 -0.146 0.000 0.782 463 G HN 0.195 nan 8.290 nan 0.000 0.535 464 R N -0.358 120.206 120.500 0.106 0.000 2.240 464 R HA 0.102 4.380 4.340 -0.103 0.000 0.203 464 R C 1.220 177.654 176.300 0.224 0.000 1.011 464 R CA 0.236 56.473 56.100 0.229 0.000 1.007 464 R CB -0.657 29.866 30.300 0.371 0.000 0.911 464 R HN 0.341 nan 8.270 nan 0.000 0.468 465 T N -2.177 112.454 114.554 0.129 0.000 2.919 465 T HA 0.474 4.762 4.350 -0.103 0.000 0.282 465 T C 0.296 174.990 174.700 -0.009 0.000 1.020 465 T CA 0.134 62.305 62.100 0.118 0.000 0.994 465 T CB 1.223 70.183 68.868 0.153 0.000 1.180 465 T HN 0.375 nan 8.240 nan 0.000 0.566 466 G N 2.090 110.893 108.800 0.005 0.000 2.273 466 G HA2 -0.220 3.678 3.960 -0.103 0.000 0.280 466 G HA3 -0.220 3.678 3.960 -0.103 0.000 0.280 466 G C -0.067 174.821 174.900 -0.019 0.000 1.047 466 G CA 0.293 45.380 45.100 -0.021 0.000 0.869 466 G HN 0.761 nan 8.290 nan 0.000 0.502 467 R N -0.264 120.226 120.500 -0.017 0.000 2.346 467 R HA 0.505 4.783 4.340 -0.103 0.000 0.309 467 R C 1.307 177.595 176.300 -0.020 0.000 1.119 467 R CA 0.065 56.152 56.100 -0.022 0.000 1.112 467 R CB 0.867 31.124 30.300 -0.071 0.000 1.132 467 R HN 1.178 nan 8.270 nan 0.000 0.538 468 G N 2.621 111.433 108.800 0.020 0.000 2.141 468 G HA2 -0.315 3.584 3.960 -0.103 0.000 0.242 468 G HA3 -0.315 3.584 3.960 -0.103 0.000 0.242 468 G C -0.067 174.844 174.900 0.019 0.000 0.982 468 G CA 0.347 45.458 45.100 0.018 0.000 0.662 468 G HN 0.653 nan 8.290 nan 0.000 0.527 469 R N -1.717 118.800 120.500 0.029 0.000 2.828 469 R HA 0.518 4.797 4.340 -0.103 0.000 0.280 469 R C 0.303 176.629 176.300 0.045 0.000 1.020 469 R CA -0.701 55.417 56.100 0.029 0.000 0.855 469 R CB 0.019 30.325 30.300 0.011 0.000 1.278 469 R HN 0.671 nan 8.270 nan 0.000 0.495 470 M N 0.781 120.410 119.600 0.047 0.000 2.252 470 M HA 0.565 4.983 4.480 -0.103 0.000 0.333 470 M C 0.006 176.343 176.300 0.061 0.000 1.111 470 M CA 0.600 55.937 55.300 0.061 0.000 1.140 470 M CB 0.593 33.227 32.600 0.056 0.000 1.538 470 M HN 0.763 nan 8.290 nan 0.000 0.448 471 G N 2.356 111.201 108.800 0.075 0.000 2.695 471 G HA2 0.722 4.621 3.960 -0.103 0.000 0.290 471 G HA3 0.722 4.621 3.960 -0.103 0.000 0.290 471 G C -1.528 173.439 174.900 0.113 0.000 1.410 471 G CA -1.077 44.076 45.100 0.089 0.000 0.844 471 G HN 0.784 nan 8.290 nan 0.000 0.478 472 I N 0.030 120.682 120.570 0.137 0.000 2.562 472 I HA 0.416 4.524 4.170 -0.103 0.000 0.301 472 I C -1.394 174.857 176.117 0.225 0.000 1.003 472 I CA -0.978 60.416 61.300 0.156 0.000 1.127 472 I CB 2.333 40.401 38.000 0.113 0.000 1.304 472 I HN 0.505 nan 8.210 nan 0.000 0.446 473 Y N 5.691 126.050 120.300 0.099 0.000 2.326 473 Y HA 0.528 5.016 4.550 -0.104 0.000 0.329 473 Y C -0.914 175.092 175.900 0.176 0.000 0.973 473 Y CA -0.818 57.359 58.100 0.128 0.000 1.162 473 Y CB 0.936 39.471 38.460 0.126 0.000 1.147 473 Y HN 0.459 nan 8.280 nan 0.000 0.456 474 R N 6.290 126.598 120.500 -0.320 0.000 2.460 474 R HA 0.617 4.896 4.340 -0.103 0.000 0.303 474 R C -1.428 174.591 176.300 -0.468 0.000 0.968 474 R CA -0.737 55.150 56.100 -0.355 0.000 0.889 474 R CB 1.499 31.643 30.300 -0.260 0.000 1.123 474 R HN 0.616 nan 8.270 nan 0.000 0.455 475 F N -1.520 118.188 119.950 -0.402 0.000 2.640 475 F HA 0.540 5.005 4.527 -0.103 0.000 0.324 475 F C 0.180 175.939 175.800 -0.068 0.000 1.077 475 F CA -1.221 56.616 58.000 -0.272 0.000 0.965 475 F CB 0.404 39.250 39.000 -0.257 0.000 1.351 475 F HN 0.097 nan 8.300 nan 0.000 0.487 476 V N -0.480 119.538 119.914 0.175 0.000 2.436 476 V HA 0.139 4.197 4.120 -0.103 0.000 0.240 476 V C 0.445 176.658 176.094 0.197 0.000 1.040 476 V CA 1.284 63.656 62.300 0.119 0.000 1.052 476 V CB 0.052 31.936 31.823 0.102 0.000 0.707 476 V HN 0.889 nan 8.190 nan 0.000 0.469 477 T N 2.577 117.298 114.554 0.278 0.000 2.829 477 T HA 0.476 4.764 4.350 -0.103 0.000 0.280 477 T C -2.578 172.277 174.700 0.257 0.000 0.999 477 T CA -0.935 61.308 62.100 0.237 0.000 0.983 477 T CB 2.487 71.416 68.868 0.101 0.000 0.968 477 T HN 0.181 nan 8.240 nan 0.000 0.446 478 P HA 0.499 nan 4.420 nan 0.000 0.282 478 P C 0.554 177.815 177.300 -0.064 0.000 1.287 478 P CA 0.001 63.075 63.100 -0.044 0.000 0.792 478 P CB 0.265 32.015 31.700 0.082 0.000 1.163 479 G N 0.186 108.918 108.800 -0.114 0.000 2.726 479 G HA2 -0.037 3.861 3.960 -0.103 0.000 0.261 479 G HA3 -0.037 3.861 3.960 -0.103 0.000 0.261 479 G C -0.908 173.956 174.900 -0.061 0.000 1.352 479 G CA 0.655 45.712 45.100 -0.072 0.000 0.906 479 G HN 0.931 nan 8.290 nan 0.000 0.566 480 E N -2.377 117.797 120.200 -0.043 0.000 2.421 480 E HA 0.553 4.842 4.350 -0.103 0.000 0.278 480 E C -0.242 176.343 176.600 -0.025 0.000 1.141 480 E CA -0.724 55.655 56.400 -0.035 0.000 0.880 480 E CB 0.088 29.759 29.700 -0.048 0.000 1.381 480 E HN 1.070 nan 8.360 nan 0.000 0.436 481 R N -0.418 120.071 120.500 -0.018 0.000 2.500 481 R HA 0.697 4.976 4.340 -0.103 0.000 0.277 481 R C -2.385 173.908 176.300 -0.011 0.000 1.026 481 R CA -1.958 54.136 56.100 -0.010 0.000 1.058 481 R CB -0.002 30.298 30.300 -0.001 0.000 1.078 481 R HN 0.210 nan 8.270 nan 0.000 0.509 482 P HA -0.005 nan 4.420 nan 0.000 0.270 482 P C -0.504 176.798 177.300 0.004 0.000 1.223 482 P CA -0.086 63.010 63.100 -0.008 0.000 0.785 482 P CB 0.994 32.690 31.700 -0.006 0.000 0.923 483 S N -0.140 115.563 115.700 0.005 0.000 2.786 483 S HA 0.731 5.139 4.470 -0.103 0.000 0.302 483 S C 1.011 175.632 174.600 0.036 0.000 1.080 483 S CA 0.042 58.259 58.200 0.028 0.000 0.925 483 S CB 0.688 63.904 63.200 0.025 0.000 1.325 483 S HN 0.763 nan 8.310 nan 0.000 0.576 484 G N -0.031 108.809 108.800 0.066 0.000 2.254 484 G HA2 -0.189 3.710 3.960 -0.103 0.000 0.225 484 G HA3 -0.189 3.710 3.960 -0.103 0.000 0.225 484 G C -0.227 174.723 174.900 0.084 0.000 1.003 484 G CA 0.310 45.451 45.100 0.068 0.000 0.622 484 G HN 0.815 nan 8.290 nan 0.000 0.507 485 M N 0.583 120.230 119.600 0.079 0.000 2.457 485 M HA 0.680 5.099 4.480 -0.103 0.000 0.300 485 M C -1.064 175.298 176.300 0.102 0.000 1.141 485 M CA -1.211 54.098 55.300 0.015 0.000 0.901 485 M CB 1.740 34.313 32.600 -0.044 0.000 1.687 485 M HN 0.363 nan 8.290 nan 0.000 0.449 486 F N 0.205 120.178 119.950 0.038 0.000 2.561 486 F HA 0.695 5.188 4.527 -0.056 0.000 0.321 486 F C -0.601 175.221 175.800 0.037 0.000 1.065 486 F CA -1.221 56.798 58.000 0.031 0.000 0.934 486 F CB 0.584 39.596 39.000 0.020 0.000 1.215 486 F HN 0.467 nan 8.300 nan 0.000 0.471 487 D N 0.780 121.332 120.400 0.252 0.000 2.399 487 D HA 0.086 4.665 4.640 -0.103 0.000 0.241 487 D C 1.323 177.766 176.300 0.239 0.000 1.133 487 D CA 0.453 54.558 54.000 0.175 0.000 0.890 487 D CB 1.689 42.582 40.800 0.155 0.000 1.201 487 D HN 0.715 nan 8.370 nan 0.000 0.432 488 S N 1.505 117.337 115.700 0.221 0.000 2.462 488 S HA -0.209 4.199 4.470 -0.103 0.000 0.243 488 S C 1.840 176.650 174.600 0.349 0.000 1.003 488 S CA 1.754 60.179 58.200 0.375 0.000 0.970 488 S CB -0.451 63.139 63.200 0.649 0.000 0.762 488 S HN 0.544 nan 8.310 nan 0.000 0.510 489 S N 0.289 116.127 115.700 0.231 0.000 2.423 489 S HA -0.029 4.379 4.470 -0.103 0.000 0.231 489 S C 1.724 176.374 174.600 0.084 0.000 1.014 489 S CA 1.078 59.351 58.200 0.123 0.000 0.965 489 S CB -0.692 62.604 63.200 0.159 0.000 0.785 489 S HN 0.377 nan 8.310 nan 0.000 0.495 490 V N 2.259 122.248 119.914 0.126 0.000 2.358 490 V HA -0.104 3.954 4.120 -0.103 0.000 0.246 490 V C 2.543 178.605 176.094 -0.054 0.000 1.047 490 V CA 1.688 63.999 62.300 0.018 0.000 1.035 490 V CB -0.846 30.986 31.823 0.015 0.000 0.658 490 V HN 0.485 nan 8.190 nan 0.000 0.452 491 L N -0.458 120.790 121.223 0.042 0.000 2.017 491 L HA -0.257 4.021 4.340 -0.103 0.000 0.208 491 L C 2.752 179.491 176.870 -0.219 0.000 1.073 491 L CA 1.856 56.693 54.840 -0.004 0.000 0.745 491 L CB -0.959 41.247 42.059 0.245 0.000 0.894 491 L HN 0.510 nan 8.230 nan 0.000 0.432 492 C N 0.459 119.360 119.300 -0.665 0.000 2.401 492 C HA -0.229 4.169 4.460 -0.103 0.000 0.276 492 C C 2.811 177.680 174.990 -0.202 0.000 1.233 492 C CA 1.620 60.091 59.018 -0.911 0.000 1.753 492 C CB -0.716 26.141 27.740 -1.472 0.000 2.029 492 C HN 0.614 nan 8.230 nan 0.000 0.478 493 E N -0.760 119.382 120.200 -0.096 0.000 2.118 493 E HA -0.214 4.074 4.350 -0.103 0.000 0.195 493 E C 2.191 178.639 176.600 -0.253 0.000 0.992 493 E CA 1.853 58.121 56.400 -0.220 0.000 0.804 493 E CB -0.184 29.311 29.700 -0.342 0.000 0.741 493 E HN 0.812 nan 8.360 nan 0.000 0.458 494 C N 0.104 119.238 119.300 -0.277 0.000 2.453 494 C HA -0.117 4.281 4.460 -0.103 0.000 0.277 494 C C 2.371 177.105 174.990 -0.427 0.000 1.262 494 C CA 0.507 59.323 59.018 -0.336 0.000 1.718 494 C CB -1.247 26.245 27.740 -0.413 0.000 2.031 494 C HN 0.528 nan 8.230 nan 0.000 0.480 495 Y N 0.929 120.950 120.300 -0.465 0.000 2.145 495 Y HA -0.192 4.300 4.550 -0.098 0.000 0.286 495 Y C 2.471 177.838 175.900 -0.889 0.000 1.145 495 Y CA 2.030 59.687 58.100 -0.739 0.000 1.148 495 Y CB -0.662 37.112 38.460 -1.143 0.000 0.981 495 Y HN 0.388 nan 8.280 nan 0.000 0.507 496 D N -0.075 119.907 120.400 -0.697 0.000 2.123 496 D HA -0.206 4.372 4.640 -0.103 0.000 0.196 496 D C 2.191 178.423 176.300 -0.114 0.000 0.992 496 D CA 1.407 55.261 54.000 -0.244 0.000 0.833 496 D CB 0.009 40.920 40.800 0.185 0.000 0.954 496 D HN 0.359 nan 8.370 nan 0.000 0.455 497 A N 0.536 123.295 122.820 -0.102 0.000 1.930 497 A HA 0.021 4.279 4.320 -0.103 0.000 0.217 497 A C 2.402 179.970 177.584 -0.026 0.000 1.175 497 A CA 1.908 53.958 52.037 0.022 0.000 0.627 497 A CB -1.017 17.997 19.000 0.023 0.000 0.815 497 A HN 0.363 nan 8.150 nan 0.000 0.443 498 G N -0.897 107.871 108.800 -0.054 0.000 2.418 498 G HA2 -0.263 3.635 3.960 -0.103 0.000 0.217 498 G HA3 -0.263 3.635 3.960 -0.103 0.000 0.217 498 G C 1.556 176.420 174.900 -0.060 0.000 1.158 498 G CA 1.389 46.490 45.100 0.001 0.000 0.771 498 G HN 0.517 nan 8.290 nan 0.000 0.545 499 C N 0.437 119.624 119.300 -0.189 0.000 2.475 499 C HA 0.379 4.778 4.460 -0.103 0.000 0.279 499 C C 3.441 178.363 174.990 -0.112 0.000 1.322 499 C CA 0.774 59.641 59.018 -0.251 0.000 1.734 499 C CB -0.578 26.729 27.740 -0.721 0.000 2.005 499 C HN 0.548 nan 8.230 nan 0.000 0.495 500 A N -1.559 121.208 122.820 -0.089 0.000 1.984 500 A HA 0.049 4.307 4.320 -0.103 0.000 0.214 500 A C 1.622 178.942 177.584 -0.439 0.000 1.173 500 A CA 0.758 52.697 52.037 -0.164 0.000 0.673 500 A CB -0.395 18.482 19.000 -0.205 0.000 0.830 500 A HN 0.751 nan 8.150 nan 0.000 0.453 501 W N -3.140 117.979 121.300 -0.302 0.000 2.968 501 W HA 0.263 4.881 4.660 -0.070 0.000 0.253 501 W C 0.751 176.994 176.519 -0.460 0.000 1.150 501 W CA 0.002 57.045 57.345 -0.503 0.000 1.463 501 W CB 0.285 29.180 29.460 -0.942 0.000 0.906 501 W HN 0.269 nan 8.180 nan 0.000 0.650 502 Y N 0.945 121.359 120.300 0.190 0.000 2.607 502 Y HA 0.257 4.732 4.550 -0.124 0.000 0.266 502 Y C 0.158 176.078 175.900 0.033 0.000 1.178 502 Y CA -1.127 57.026 58.100 0.087 0.000 1.226 502 Y CB -0.999 37.484 38.460 0.039 0.000 1.144 502 Y HN -0.064 nan 8.280 nan 0.000 0.528 503 E N 0.630 120.904 120.200 0.124 0.000 2.238 503 E HA -0.218 4.070 4.350 -0.103 0.000 0.219 503 E C -1.000 175.638 176.600 0.065 0.000 1.275 503 E CA 0.392 56.837 56.400 0.075 0.000 0.714 503 E CB -1.498 28.244 29.700 0.069 0.000 1.154 503 E HN 0.447 nan 8.360 nan 0.000 0.363 504 L N 0.629 121.888 121.223 0.059 0.000 2.322 504 L HA 0.411 4.690 4.340 -0.103 0.000 0.281 504 L C 0.979 177.859 176.870 0.016 0.000 1.014 504 L CA -0.872 53.989 54.840 0.035 0.000 0.815 504 L CB 1.537 43.615 42.059 0.031 0.000 1.247 504 L HN 0.098 nan 8.230 nan 0.000 0.421 505 T N -0.752 113.820 114.554 0.030 0.000 2.899 505 T HA 0.223 4.512 4.350 -0.103 0.000 0.295 505 T C -1.924 172.821 174.700 0.075 0.000 1.033 505 T CA -1.597 60.531 62.100 0.046 0.000 1.084 505 T CB 1.350 70.250 68.868 0.054 0.000 0.979 505 T HN 0.311 nan 8.240 nan 0.000 0.532 506 P HA -0.167 nan 4.420 nan 0.000 0.216 506 P C 1.722 179.177 177.300 0.258 0.000 1.154 506 P CA 1.873 65.124 63.100 0.250 0.000 0.865 506 P CB -0.282 31.525 31.700 0.180 0.000 0.789 507 A N -0.490 122.422 122.820 0.153 0.000 1.908 507 A HA -0.272 3.986 4.320 -0.103 0.000 0.218 507 A C 2.313 179.958 177.584 0.103 0.000 1.181 507 A CA 1.973 54.086 52.037 0.127 0.000 0.627 507 A CB -1.328 17.724 19.000 0.087 0.000 0.818 507 A HN 0.197 nan 8.150 nan 0.000 0.445 508 E N -1.057 119.186 120.200 0.073 0.000 2.106 508 E HA -0.133 4.155 4.350 -0.103 0.000 0.192 508 E C 1.974 178.581 176.600 0.012 0.000 0.984 508 E CA 1.495 57.917 56.400 0.038 0.000 0.806 508 E CB -0.095 29.620 29.700 0.024 0.000 0.750 508 E HN 0.570 nan 8.360 nan 0.000 0.458 509 T N -0.123 114.427 114.554 -0.006 0.000 2.788 509 T HA -0.113 4.175 4.350 -0.103 0.000 0.268 509 T C 1.990 176.616 174.700 -0.124 0.000 1.044 509 T CA 1.241 63.251 62.100 -0.149 0.000 1.139 509 T CB -0.159 68.483 68.868 -0.376 0.000 0.867 509 T HN 0.069 nan 8.240 nan 0.000 0.454 510 S N 0.795 116.539 115.700 0.073 0.000 2.368 510 S HA -0.083 4.325 4.470 -0.103 0.000 0.225 510 S C 2.285 176.938 174.600 0.089 0.000 1.030 510 S CA 0.791 59.085 58.200 0.157 0.000 0.999 510 S CB -0.441 62.904 63.200 0.243 0.000 0.844 510 S HN 0.288 nan 8.310 nan 0.000 0.459 511 V N 2.029 121.983 119.914 0.066 0.000 2.490 511 V HA -0.184 3.875 4.120 -0.103 0.000 0.250 511 V C 2.356 178.475 176.094 0.042 0.000 1.061 511 V CA 1.640 63.972 62.300 0.053 0.000 1.064 511 V CB -0.638 31.209 31.823 0.040 0.000 0.670 511 V HN 0.407 nan 8.190 nan 0.000 0.461 512 R N -0.423 120.086 120.500 0.015 0.000 2.075 512 R HA 0.072 4.351 4.340 -0.103 0.000 0.226 512 R C 2.263 178.584 176.300 0.034 0.000 1.114 512 R CA 0.966 57.074 56.100 0.013 0.000 0.972 512 R CB -0.325 29.958 30.300 -0.028 0.000 0.869 512 R HN 0.384 nan 8.270 nan 0.000 0.437 513 L N 0.392 121.613 121.223 -0.003 0.000 2.141 513 L HA -0.096 4.182 4.340 -0.103 0.000 0.209 513 L C 2.607 179.562 176.870 0.141 0.000 1.094 513 L CA 0.872 55.729 54.840 0.029 0.000 0.763 513 L CB -0.275 41.766 42.059 -0.031 0.000 0.908 513 L HN 0.049 nan 8.230 nan 0.000 0.437 514 R N 0.781 121.352 120.500 0.120 0.000 2.081 514 R HA -0.111 4.168 4.340 -0.103 0.000 0.235 514 R C 2.273 178.650 176.300 0.128 0.000 1.131 514 R CA 1.682 57.859 56.100 0.127 0.000 0.960 514 R CB -0.693 29.668 30.300 0.103 0.000 0.856 514 R HN 0.305 nan 8.270 nan 0.000 0.436 515 A N -0.761 122.128 122.820 0.116 0.000 1.933 515 A HA -0.205 4.053 4.320 -0.103 0.000 0.218 515 A C 2.139 179.801 177.584 0.131 0.000 1.175 515 A CA 1.565 53.665 52.037 0.105 0.000 0.628 515 A CB -0.912 18.141 19.000 0.088 0.000 0.814 515 A HN 0.549 nan 8.150 nan 0.000 0.444 516 Y N -0.006 120.319 120.300 0.041 0.000 2.089 516 Y HA -0.146 4.347 4.550 -0.095 0.000 0.282 516 Y C 1.905 177.849 175.900 0.073 0.000 1.139 516 Y CA 1.822 59.951 58.100 0.048 0.000 1.123 516 Y CB -0.393 38.086 38.460 0.032 0.000 0.980 516 Y HN 0.185 nan 8.280 nan 0.000 0.493 517 L N 0.818 122.257 121.223 0.361 0.000 2.265 517 L HA -0.212 4.066 4.340 -0.103 0.000 0.215 517 L C 1.578 178.507 176.870 0.099 0.000 1.117 517 L CA 1.711 56.696 54.840 0.241 0.000 0.782 517 L CB -1.109 41.085 42.059 0.224 0.000 0.914 517 L HN 0.355 nan 8.230 nan 0.000 0.441 518 N N -2.071 116.677 118.700 0.081 0.000 2.336 518 N HA 0.006 4.684 4.740 -0.103 0.000 0.189 518 N C -0.150 175.375 175.510 0.025 0.000 1.113 518 N CA -0.023 53.058 53.050 0.051 0.000 0.858 518 N CB 0.343 38.865 38.487 0.059 0.000 0.970 518 N HN 0.179 nan 8.380 nan 0.000 0.471 519 T N 2.483 117.032 114.554 -0.010 0.000 2.744 519 T HA 0.289 4.578 4.350 -0.103 0.000 0.291 519 T C -2.424 172.261 174.700 -0.025 0.000 0.957 519 T CA -1.279 60.807 62.100 -0.024 0.000 1.002 519 T CB 1.696 70.525 68.868 -0.064 0.000 0.919 519 T HN -0.071 nan 8.240 nan 0.000 0.468 520 P HA 0.362 nan 4.420 nan 0.000 0.271 520 P C 1.019 178.369 177.300 0.083 0.000 1.218 520 P CA 0.416 63.535 63.100 0.032 0.000 0.780 520 P CB 0.476 32.195 31.700 0.033 0.000 0.901 521 G N 0.519 109.328 108.800 0.014 0.000 2.176 521 G HA2 -0.180 3.718 3.960 -0.103 0.000 0.232 521 G HA3 -0.180 3.718 3.960 -0.103 0.000 0.232 521 G C -0.148 174.805 174.900 0.088 0.000 0.986 521 G CA -0.359 44.733 45.100 -0.013 0.000 0.643 521 G HN 0.433 nan 8.290 nan 0.000 0.522 522 L N 0.241 121.476 121.223 0.020 0.000 2.335 522 L HA 0.590 4.868 4.340 -0.103 0.000 0.268 522 L C -2.012 174.892 176.870 0.056 0.000 1.016 522 L CA -2.562 52.261 54.840 -0.029 0.000 0.805 522 L CB 1.444 43.292 42.059 -0.352 0.000 1.311 522 L HN -0.171 nan 8.230 nan 0.000 0.456 523 P HA 0.055 nan 4.420 nan 0.000 0.271 523 P C -0.915 176.592 177.300 0.345 0.000 1.216 523 P CA -0.176 63.118 63.100 0.322 0.000 0.771 523 P CB 0.762 32.765 31.700 0.505 0.000 0.864 524 V N 1.547 121.523 119.914 0.103 0.000 2.973 524 V HA 0.788 4.846 4.120 -0.103 0.000 0.314 524 V C -0.273 175.549 176.094 -0.454 0.000 1.066 524 V CA -0.690 61.571 62.300 -0.065 0.000 1.021 524 V CB 1.570 33.358 31.823 -0.058 0.000 1.076 524 V HN 0.820 nan 8.190 nan 0.000 0.462 525 C N 1.987 121.011 119.300 -0.460 0.000 3.284 525 C HA 0.518 4.916 4.460 -0.103 0.000 0.338 525 C C -0.426 174.366 174.990 -0.329 0.000 1.237 525 C CA -0.377 58.248 59.018 -0.655 0.000 1.276 525 C CB 1.423 28.352 27.740 -1.353 0.000 1.601 525 C HN 1.142 nan 8.230 nan 0.000 0.494 526 Q N 2.350 121.954 119.800 -0.326 0.000 2.304 526 Q HA 0.128 4.407 4.340 -0.103 0.000 0.301 526 Q C -0.101 175.709 176.000 -0.316 0.000 1.063 526 Q CA 1.118 56.703 55.803 -0.363 0.000 0.947 526 Q CB 0.391 28.734 28.738 -0.659 0.000 1.201 526 Q HN 0.621 nan 8.270 nan 0.000 0.389 527 D N 2.366 122.690 120.400 -0.127 0.000 2.455 527 D HA -0.017 4.562 4.640 -0.103 0.000 0.234 527 D C -0.431 175.998 176.300 0.216 0.000 1.224 527 D CA 0.331 54.361 54.000 0.050 0.000 0.999 527 D CB -0.090 40.756 40.800 0.076 0.000 1.072 527 D HN 0.609 nan 8.370 nan 0.000 0.514 528 H N 2.912 122.110 119.070 0.212 0.000 2.486 528 H HA 0.164 4.659 4.556 -0.103 0.000 0.284 528 H C 1.699 177.237 175.328 0.350 0.000 1.103 528 H CA -0.378 55.814 56.048 0.240 0.000 1.089 528 H CB 0.923 30.870 29.762 0.309 0.000 1.603 528 H HN 0.274 nan 8.280 nan 0.000 0.557 529 L N 0.393 121.875 121.223 0.431 0.000 1.971 529 L HA -0.223 4.055 4.340 -0.103 0.000 0.215 529 L C 2.400 179.428 176.870 0.264 0.000 1.072 529 L CA 1.318 56.411 54.840 0.422 0.000 0.758 529 L CB -0.305 41.955 42.059 0.333 0.000 0.889 529 L HN 0.395 nan 8.230 nan 0.000 0.433 530 E N -0.058 120.253 120.200 0.185 0.000 2.065 530 E HA -0.281 4.007 4.350 -0.103 0.000 0.201 530 E C 1.970 178.582 176.600 0.020 0.000 1.016 530 E CA 1.785 58.241 56.400 0.093 0.000 0.818 530 E CB -0.489 29.259 29.700 0.080 0.000 0.749 530 E HN 0.383 nan 8.360 nan 0.000 0.453 531 F N 0.074 119.951 119.950 -0.121 0.000 2.026 531 F HA -0.232 4.232 4.527 -0.106 0.000 0.296 531 F C 2.236 177.871 175.800 -0.274 0.000 1.133 531 F CA 1.885 59.705 58.000 -0.299 0.000 1.188 531 F CB -0.943 37.726 39.000 -0.552 0.000 0.968 531 F HN 0.042 nan 8.300 nan 0.000 0.476 532 W N 0.941 122.053 121.300 -0.312 0.000 2.342 532 W HA -0.198 4.412 4.660 -0.083 0.000 0.297 532 W C 2.671 178.788 176.519 -0.670 0.000 1.213 532 W CA 1.420 58.482 57.345 -0.472 0.000 1.251 532 W CB -0.591 28.785 29.460 -0.141 0.000 1.136 532 W HN 0.239 nan 8.180 nan 0.000 0.526 533 E N 0.708 120.609 120.200 -0.499 0.000 2.051 533 E HA -0.253 4.035 4.350 -0.103 0.000 0.192 533 E C 2.250 178.762 176.600 -0.147 0.000 0.991 533 E CA 2.206 58.353 56.400 -0.422 0.000 0.799 533 E CB -0.324 29.310 29.700 -0.111 0.000 0.748 533 E HN 0.206 nan 8.360 nan 0.000 0.449 534 S N -0.158 115.449 115.700 -0.155 0.000 2.399 534 S HA -0.113 4.295 4.470 -0.103 0.000 0.231 534 S C 2.072 176.648 174.600 -0.041 0.000 1.022 534 S CA 1.097 59.257 58.200 -0.067 0.000 0.983 534 S CB -0.404 62.727 63.200 -0.116 0.000 0.803 534 S HN 0.164 nan 8.310 nan 0.000 0.480 535 V N 1.041 120.804 119.914 -0.252 0.000 2.237 535 V HA -0.099 3.959 4.120 -0.103 0.000 0.245 535 V C 2.251 178.337 176.094 -0.013 0.000 1.046 535 V CA 1.986 64.175 62.300 -0.185 0.000 1.007 535 V CB -1.026 30.587 31.823 -0.350 0.000 0.638 535 V HN 0.469 nan 8.190 nan 0.000 0.445 536 F N 0.636 120.566 119.950 -0.033 0.000 2.269 536 F HA -0.150 4.317 4.527 -0.099 0.000 0.301 536 F C 2.559 178.350 175.800 -0.015 0.000 1.082 536 F CA 1.699 59.689 58.000 -0.016 0.000 1.360 536 F CB -1.088 37.876 39.000 -0.060 0.000 1.041 536 F HN 0.098 nan 8.300 nan 0.000 0.512 537 T N -0.828 113.820 114.554 0.157 0.000 2.849 537 T HA -0.147 4.141 4.350 -0.103 0.000 0.270 537 T C 2.296 177.022 174.700 0.043 0.000 1.066 537 T CA 1.320 63.482 62.100 0.103 0.000 1.130 537 T CB -0.765 68.161 68.868 0.095 0.000 0.864 537 T HN 0.467 nan 8.240 nan 0.000 0.481 538 G N 1.100 109.929 108.800 0.050 0.000 2.494 538 G HA2 0.102 4.001 3.960 -0.103 0.000 0.216 538 G HA3 0.102 4.001 3.960 -0.103 0.000 0.216 538 G C 0.595 175.435 174.900 -0.099 0.000 1.140 538 G CA -0.170 44.852 45.100 -0.129 0.000 0.801 538 G HN 0.467 nan 8.290 nan 0.000 0.536 539 L N 3.280 124.413 121.223 -0.151 0.000 2.415 539 L HA 0.260 4.538 4.340 -0.103 0.000 0.269 539 L C 0.595 177.356 176.870 -0.182 0.000 1.244 539 L CA -0.414 54.091 54.840 -0.559 0.000 1.113 539 L CB -0.687 40.962 42.059 -0.684 0.000 1.352 539 L HN 0.105 nan 8.230 nan 0.000 0.433 540 T N -2.994 111.618 114.554 0.097 0.000 2.950 540 T HA 0.406 4.694 4.350 -0.103 0.000 0.288 540 T C 0.212 175.234 174.700 0.536 0.000 1.035 540 T CA -0.668 61.620 62.100 0.312 0.000 1.028 540 T CB 1.374 70.382 68.868 0.233 0.000 1.109 540 T HN 0.545 nan 8.240 nan 0.000 0.514 541 H N -1.148 118.071 119.070 0.247 0.000 2.756 541 H HA -0.114 4.380 4.556 -0.103 0.000 0.315 541 H C 0.024 175.477 175.328 0.208 0.000 1.210 541 H CA 0.383 56.544 56.048 0.189 0.000 1.150 541 H CB -1.801 28.041 29.762 0.132 0.000 1.463 541 H HN 0.801 nan 8.280 nan 0.000 0.427 542 I N 0.185 120.951 120.570 0.328 0.000 2.779 542 I HA 0.026 4.135 4.170 -0.103 0.000 0.285 542 I C 0.745 176.883 176.117 0.035 0.000 1.134 542 I CA -0.199 61.223 61.300 0.203 0.000 1.398 542 I CB 0.558 38.634 38.000 0.125 0.000 1.404 542 I HN 0.267 nan 8.210 nan 0.000 0.587 543 D N 5.439 125.818 120.400 -0.035 0.000 2.339 543 D HA 0.173 4.752 4.640 -0.103 0.000 0.256 543 D C 0.761 177.003 176.300 -0.095 0.000 1.214 543 D CA 0.242 54.152 54.000 -0.151 0.000 0.877 543 D CB 1.633 42.155 40.800 -0.463 0.000 1.111 543 D HN 0.615 nan 8.370 nan 0.000 0.478 544 A N 4.289 127.066 122.820 -0.070 0.000 1.940 544 A HA -0.265 3.993 4.320 -0.103 0.000 0.219 544 A C 1.952 179.536 177.584 0.001 0.000 1.176 544 A CA 1.887 53.907 52.037 -0.028 0.000 0.631 544 A CB -0.835 18.152 19.000 -0.021 0.000 0.814 544 A HN 0.832 nan 8.150 nan 0.000 0.446 545 H N -1.264 117.728 119.070 -0.130 0.000 2.387 545 H HA -0.066 4.430 4.556 -0.101 0.000 0.299 545 H C 1.629 177.013 175.328 0.092 0.000 1.090 545 H CA 1.909 57.913 56.048 -0.073 0.000 1.332 545 H CB -0.365 29.300 29.762 -0.161 0.000 1.386 545 H HN 0.576 nan 8.280 nan 0.000 0.516 546 F N -0.773 119.120 119.950 -0.096 0.000 2.163 546 F HA -0.125 4.339 4.527 -0.104 0.000 0.297 546 F C 2.603 178.322 175.800 -0.135 0.000 1.094 546 F CA 0.218 58.141 58.000 -0.128 0.000 1.290 546 F CB -0.084 38.885 39.000 -0.051 0.000 1.017 546 F HN 0.156 nan 8.300 nan 0.000 0.483 547 L N -0.417 120.850 121.223 0.074 0.000 1.989 547 L HA -0.286 3.992 4.340 -0.103 0.000 0.211 547 L C 2.742 179.552 176.870 -0.100 0.000 1.071 547 L CA 1.597 56.411 54.840 -0.042 0.000 0.749 547 L CB -0.518 41.499 42.059 -0.071 0.000 0.890 547 L HN 0.137 nan 8.230 nan 0.000 0.431 548 S N -0.781 114.864 115.700 -0.093 0.000 2.374 548 S HA -0.294 4.114 4.470 -0.103 0.000 0.227 548 S C 1.847 176.385 174.600 -0.104 0.000 1.037 548 S CA 1.792 59.925 58.200 -0.113 0.000 1.024 548 S CB -0.124 63.038 63.200 -0.063 0.000 0.861 548 S HN 0.513 nan 8.310 nan 0.000 0.456 549 Q N -0.368 119.368 119.800 -0.105 0.000 2.119 549 Q HA -0.093 4.186 4.340 -0.103 0.000 0.201 549 Q C 2.435 178.399 176.000 -0.060 0.000 0.972 549 Q CA 1.842 57.592 55.803 -0.089 0.000 0.847 549 Q CB -0.354 28.317 28.738 -0.112 0.000 0.903 549 Q HN 0.865 nan 8.270 nan 0.000 0.433 550 T N -1.399 113.118 114.554 -0.063 0.000 2.951 550 T HA -0.030 4.258 4.350 -0.103 0.000 0.268 550 T C 1.576 176.261 174.700 -0.025 0.000 1.073 550 T CA 0.637 62.705 62.100 -0.053 0.000 1.134 550 T CB 0.032 68.869 68.868 -0.052 0.000 0.884 550 T HN 0.118 nan 8.240 nan 0.000 0.479 551 K N 1.142 121.495 120.400 -0.078 0.000 2.031 551 K HA -0.010 4.249 4.320 -0.103 0.000 0.205 551 K C 2.614 179.289 176.600 0.125 0.000 1.049 551 K CA 1.279 57.533 56.287 -0.055 0.000 0.939 551 K CB -0.200 31.996 32.500 -0.507 0.000 0.717 551 K HN 0.437 nan 8.250 nan 0.000 0.438 552 Q N 0.008 119.838 119.800 0.051 0.000 2.369 552 Q HA -0.011 4.267 4.340 -0.103 0.000 0.206 552 Q C 1.663 177.701 176.000 0.063 0.000 0.963 552 Q CA 0.815 56.667 55.803 0.083 0.000 0.894 552 Q CB 0.130 28.895 28.738 0.044 0.000 0.965 552 Q HN 0.291 nan 8.270 nan 0.000 0.475 553 A N -0.240 122.603 122.820 0.038 0.000 2.218 553 A HA 0.292 4.551 4.320 -0.103 0.000 0.209 553 A C 1.552 179.154 177.584 0.030 0.000 1.168 553 A CA 0.711 52.760 52.037 0.019 0.000 0.804 553 A CB -0.169 18.823 19.000 -0.015 0.000 0.834 553 A HN 0.411 nan 8.150 nan 0.000 0.482 554 G N -0.120 108.721 108.800 0.069 0.000 2.148 554 G HA2 -0.229 3.669 3.960 -0.103 0.000 0.254 554 G HA3 -0.229 3.669 3.960 -0.103 0.000 0.254 554 G C -0.287 174.638 174.900 0.041 0.000 0.981 554 G CA 0.206 45.347 45.100 0.068 0.000 0.670 554 G HN 0.479 nan 8.290 nan 0.000 0.528 555 D N 0.913 121.330 120.400 0.028 0.000 2.449 555 D HA 0.131 4.710 4.640 -0.103 0.000 0.236 555 D C 0.839 177.161 176.300 0.036 0.000 1.149 555 D CA 0.174 54.177 54.000 0.005 0.000 0.878 555 D CB 0.374 41.153 40.800 -0.036 0.000 1.198 555 D HN 0.263 nan 8.370 nan 0.000 0.446 556 N N 1.011 119.736 118.700 0.043 0.000 2.525 556 N HA 0.094 4.773 4.740 -0.103 0.000 0.271 556 N C 0.153 175.758 175.510 0.159 0.000 1.194 556 N CA -0.208 52.852 53.050 0.016 0.000 0.964 556 N CB 0.271 38.822 38.487 0.106 0.000 1.126 556 N HN 0.343 nan 8.380 nan 0.000 0.452 557 F N -1.093 118.897 119.950 0.067 0.000 2.891 557 F HA -0.161 4.323 4.527 -0.072 0.000 0.272 557 F C -1.126 174.747 175.800 0.120 0.000 1.004 557 F CA -0.388 57.676 58.000 0.106 0.000 0.938 557 F CB -1.376 37.674 39.000 0.083 0.000 0.939 557 F HN 0.515 nan 8.300 nan 0.000 0.833 558 P HA -0.258 nan 4.420 nan 0.000 0.218 558 P C 1.587 178.993 177.300 0.176 0.000 1.148 558 P CA 1.762 64.941 63.100 0.131 0.000 0.822 558 P CB 0.022 31.757 31.700 0.058 0.000 0.784 559 Y N 0.906 121.302 120.300 0.161 0.000 2.133 559 Y HA -0.131 4.356 4.550 -0.105 0.000 0.287 559 Y C 2.586 178.683 175.900 0.327 0.000 1.134 559 Y CA 1.466 59.705 58.100 0.232 0.000 1.133 559 Y CB -0.952 37.680 38.460 0.286 0.000 0.987 559 Y HN -0.273 nan 8.280 nan 0.000 0.502 560 L N -1.313 120.226 121.223 0.527 0.000 2.042 560 L HA -0.248 4.030 4.340 -0.103 0.000 0.210 560 L C 2.292 179.413 176.870 0.418 0.000 1.076 560 L CA 1.184 56.271 54.840 0.411 0.000 0.749 560 L CB -0.956 41.168 42.059 0.107 0.000 0.893 560 L HN 0.131 nan 8.230 nan 0.000 0.432 561 V N 0.353 120.435 119.914 0.280 0.000 2.233 561 V HA -0.324 3.734 4.120 -0.103 0.000 0.247 561 V C 2.802 179.032 176.094 0.227 0.000 1.050 561 V CA 2.026 64.432 62.300 0.176 0.000 1.010 561 V CB -0.938 30.831 31.823 -0.090 0.000 0.637 561 V HN 0.499 nan 8.190 nan 0.000 0.444 562 A N -1.458 121.436 122.820 0.122 0.000 1.933 562 A HA -0.273 3.986 4.320 -0.103 0.000 0.218 562 A C 2.147 179.806 177.584 0.125 0.000 1.175 562 A CA 2.057 54.150 52.037 0.094 0.000 0.628 562 A CB -0.775 18.245 19.000 0.033 0.000 0.814 562 A HN 0.626 nan 8.150 nan 0.000 0.444 563 Y N 0.205 120.513 120.300 0.014 0.000 2.181 563 Y HA -0.226 4.262 4.550 -0.103 0.000 0.288 563 Y C 2.618 178.560 175.900 0.070 0.000 1.146 563 Y CA 2.244 60.359 58.100 0.024 0.000 1.164 563 Y CB -0.350 38.149 38.460 0.066 0.000 0.982 563 Y HN 0.466 nan 8.280 nan 0.000 0.515 564 Q N 0.278 120.183 119.800 0.175 0.000 2.124 564 Q HA -0.135 4.144 4.340 -0.103 0.000 0.202 564 Q C 2.177 178.096 176.000 -0.135 0.000 0.977 564 Q CA 1.871 57.657 55.803 -0.027 0.000 0.850 564 Q CB -0.550 28.265 28.738 0.130 0.000 0.901 564 Q HN 0.456 nan 8.270 nan 0.000 0.429 565 A N -0.645 122.181 122.820 0.011 0.000 1.898 565 A HA -0.151 4.108 4.320 -0.103 0.000 0.216 565 A C 2.300 179.867 177.584 -0.029 0.000 1.181 565 A CA 1.834 53.788 52.037 -0.139 0.000 0.620 565 A CB -1.031 17.761 19.000 -0.346 0.000 0.819 565 A HN 0.490 nan 8.150 nan 0.000 0.442 566 T N -0.284 114.320 114.554 0.084 0.000 2.708 566 T HA -0.131 4.157 4.350 -0.103 0.000 0.266 566 T C 1.897 176.531 174.700 -0.110 0.000 1.037 566 T CA 1.670 63.820 62.100 0.085 0.000 1.146 566 T CB -0.452 68.305 68.868 -0.186 0.000 0.865 566 T HN 0.145 nan 8.240 nan 0.000 0.435 567 V N 0.929 120.657 119.914 -0.311 0.000 2.295 567 V HA -0.227 3.832 4.120 -0.103 0.000 0.246 567 V C 2.852 178.821 176.094 -0.208 0.000 1.049 567 V CA 1.480 63.587 62.300 -0.323 0.000 1.024 567 V CB -0.798 30.699 31.823 -0.544 0.000 0.648 567 V HN 0.627 nan 8.190 nan 0.000 0.447 568 C N 0.095 119.260 119.300 -0.224 0.000 2.413 568 C HA -0.168 4.231 4.460 -0.103 0.000 0.278 568 C C 3.115 178.054 174.990 -0.085 0.000 1.224 568 C CA 0.980 59.879 59.018 -0.199 0.000 1.732 568 C CB -1.435 26.134 27.740 -0.286 0.000 2.050 568 C HN 0.645 nan 8.230 nan 0.000 0.463 569 A N 0.506 123.328 122.820 0.004 0.000 1.892 569 A HA -0.248 4.010 4.320 -0.103 0.000 0.218 569 A C 2.175 179.789 177.584 0.050 0.000 1.188 569 A CA 1.830 53.923 52.037 0.093 0.000 0.631 569 A CB -0.628 18.537 19.000 0.275 0.000 0.822 569 A HN 0.704 nan 8.150 nan 0.000 0.447 570 R N -0.877 119.637 120.500 0.025 0.000 2.193 570 R HA 0.002 4.281 4.340 -0.103 0.000 0.229 570 R C 1.756 178.065 176.300 0.015 0.000 1.110 570 R CA 0.936 57.046 56.100 0.018 0.000 0.988 570 R CB -0.264 30.044 30.300 0.013 0.000 0.871 570 R HN 0.502 nan 8.270 nan 0.000 0.458 571 A N 0.154 122.971 122.820 -0.005 0.000 2.348 571 A HA 0.051 4.310 4.320 -0.103 0.000 0.224 571 A C 0.255 177.806 177.584 -0.055 0.000 1.227 571 A CA -0.256 51.768 52.037 -0.022 0.000 0.885 571 A CB 0.249 19.234 19.000 -0.025 0.000 0.933 571 A HN 0.290 nan 8.150 nan 0.000 0.506 572 Q N -1.581 118.208 119.800 -0.018 0.000 2.461 572 Q HA -0.239 4.040 4.340 -0.103 0.000 0.273 572 Q C 0.270 176.220 176.000 -0.082 0.000 1.163 572 Q CA 0.420 56.229 55.803 0.011 0.000 0.929 572 Q CB -2.082 26.709 28.738 0.089 0.000 1.334 572 Q HN 0.908 nan 8.270 nan 0.000 0.499 573 A N 0.748 123.497 122.820 -0.118 0.000 2.320 573 A HA 0.833 5.091 4.320 -0.103 0.000 0.334 573 A C -2.255 175.231 177.584 -0.162 0.000 1.147 573 A CA -1.451 50.481 52.037 -0.174 0.000 0.820 573 A CB 0.985 19.864 19.000 -0.201 0.000 1.218 573 A HN 0.028 nan 8.150 nan 0.000 0.482 574 P HA 0.336 nan 4.420 nan 0.000 0.276 574 P C -2.752 174.214 177.300 -0.556 0.000 1.252 574 P CA -1.427 61.499 63.100 -0.290 0.000 0.802 574 P CB 0.451 32.061 31.700 -0.150 0.000 1.035 575 P HA 0.204 nan 4.420 nan 0.000 0.275 575 P C -2.021 174.638 177.300 -1.069 0.000 1.266 575 P CA -1.646 60.774 63.100 -1.133 0.000 0.793 575 P CB -0.696 30.201 31.700 -1.337 0.000 1.074 576 P HA -0.142 nan 4.420 nan 0.000 0.217 576 P C 0.636 177.660 177.300 -0.461 0.000 1.148 576 P CA 1.863 64.573 63.100 -0.649 0.000 0.834 576 P CB -0.008 31.399 31.700 -0.488 0.000 0.783 577 S N -4.130 111.241 115.700 -0.548 0.000 2.757 577 S HA 0.367 4.775 4.470 -0.103 0.000 0.285 577 S C -1.451 172.951 174.600 -0.331 0.000 1.196 577 S CA -0.891 57.150 58.200 -0.265 0.000 0.856 577 S CB 0.051 63.274 63.200 0.039 0.000 1.212 577 S HN 0.015 nan 8.310 nan 0.000 0.516 578 W N 1.691 123.056 121.300 0.108 0.000 2.390 578 W HA 0.336 4.935 4.660 -0.102 0.000 0.397 578 W C -0.164 176.435 176.519 0.134 0.000 0.839 578 W CA -0.407 57.009 57.345 0.118 0.000 2.576 578 W CB 0.226 29.718 29.460 0.053 0.000 1.346 578 W HN 0.873 nan 8.180 nan 0.000 0.708 579 D N -1.492 119.114 120.400 0.343 0.000 2.432 579 D HA 0.041 4.619 4.640 -0.103 0.000 0.258 579 D C 1.589 177.973 176.300 0.140 0.000 1.146 579 D CA -0.213 53.910 54.000 0.206 0.000 1.015 579 D CB 0.979 41.860 40.800 0.135 0.000 1.107 579 D HN -0.160 nan 8.370 nan 0.000 0.529 580 Q N 0.103 119.938 119.800 0.058 0.000 2.142 580 Q HA -0.302 3.977 4.340 -0.103 0.000 0.213 580 Q C 1.933 177.880 176.000 -0.089 0.000 1.004 580 Q CA 1.759 57.564 55.803 0.005 0.000 0.883 580 Q CB -0.691 28.037 28.738 -0.017 0.000 0.939 580 Q HN 0.757 nan 8.270 nan 0.000 0.413 581 M N -1.133 118.328 119.600 -0.233 0.000 2.192 581 M HA -0.207 4.211 4.480 -0.103 0.000 0.259 581 M C 0.490 176.368 176.300 -0.703 0.000 1.071 581 M CA 1.746 56.720 55.300 -0.542 0.000 1.082 581 M CB -0.070 32.054 32.600 -0.793 0.000 1.373 581 M HN 0.264 nan 8.290 nan 0.000 0.408 582 W N 0.109 121.382 121.300 -0.045 0.000 3.102 582 W HA 0.196 4.798 4.660 -0.096 0.000 0.401 582 W C 1.649 178.154 176.519 -0.023 0.000 1.070 582 W CA -0.458 56.825 57.345 -0.103 0.000 1.921 582 W CB -0.086 29.249 29.460 -0.208 0.000 1.118 582 W HN 0.210 nan 8.180 nan 0.000 0.647 583 K N 0.368 120.853 120.400 0.141 0.000 2.160 583 K HA -0.256 4.003 4.320 -0.103 0.000 0.206 583 K C 1.742 178.413 176.600 0.117 0.000 1.047 583 K CA 1.981 58.361 56.287 0.155 0.000 0.930 583 K CB -1.205 31.343 32.500 0.081 0.000 0.720 583 K HN 0.318 nan 8.250 nan 0.000 0.450 584 C N -0.276 119.036 119.300 0.021 0.000 2.421 584 C HA 0.143 4.541 4.460 -0.103 0.000 0.296 584 C C 1.934 176.902 174.990 -0.036 0.000 1.470 584 C CA -0.120 58.877 59.018 -0.036 0.000 1.779 584 C CB -1.323 26.304 27.740 -0.188 0.000 1.715 584 C HN 0.516 nan 8.230 nan 0.000 0.564 585 L N -0.257 120.988 121.223 0.037 0.000 2.638 585 L HA 0.228 4.506 4.340 -0.103 0.000 0.232 585 L C 2.565 179.638 176.870 0.338 0.000 1.099 585 L CA -0.076 54.835 54.840 0.119 0.000 0.883 585 L CB -0.465 41.596 42.059 0.004 0.000 1.136 585 L HN 0.205 nan 8.230 nan 0.000 0.492 586 I N 1.393 122.191 120.570 0.380 0.000 2.248 586 I HA -0.339 3.769 4.170 -0.103 0.000 0.248 586 I C 2.499 178.678 176.117 0.104 0.000 1.107 586 I CA 1.719 63.156 61.300 0.229 0.000 1.373 586 I CB -0.386 37.681 38.000 0.112 0.000 1.055 586 I HN 0.407 nan 8.210 nan 0.000 0.418 587 R N 0.394 120.977 120.500 0.139 0.000 2.249 587 R HA -0.160 4.119 4.340 -0.103 0.000 0.230 587 R C 1.494 177.865 176.300 0.118 0.000 1.121 587 R CA 1.277 57.446 56.100 0.115 0.000 0.997 587 R CB -0.054 30.335 30.300 0.148 0.000 0.867 587 R HN 0.381 nan 8.270 nan 0.000 0.465 588 L N 0.068 121.389 121.223 0.163 0.000 2.693 588 L HA 0.209 4.488 4.340 -0.103 0.000 0.235 588 L C 1.867 178.829 176.870 0.152 0.000 1.127 588 L CA 0.376 55.309 54.840 0.155 0.000 0.914 588 L CB 0.002 42.173 42.059 0.187 0.000 1.193 588 L HN 0.011 nan 8.230 nan 0.000 0.502 589 K N 1.214 121.701 120.400 0.145 0.000 2.117 589 K HA -0.250 4.008 4.320 -0.103 0.000 0.215 589 K C -0.610 176.031 176.600 0.067 0.000 1.053 589 K CA 2.302 58.640 56.287 0.086 0.000 0.935 589 K CB -0.834 31.529 32.500 -0.228 0.000 0.719 589 K HN 0.213 nan 8.250 nan 0.000 0.460 590 P HA -0.125 nan 4.420 nan 0.000 0.219 590 P C 0.957 178.286 177.300 0.048 0.000 1.146 590 P CA 1.821 64.935 63.100 0.022 0.000 0.808 590 P CB 0.013 31.716 31.700 0.006 0.000 0.779 591 T N -4.462 110.142 114.554 0.083 0.000 3.040 591 T HA 0.137 4.426 4.350 -0.103 0.000 0.252 591 T C 0.771 175.592 174.700 0.203 0.000 1.064 591 T CA -0.022 62.139 62.100 0.101 0.000 1.110 591 T CB -0.810 68.115 68.868 0.095 0.000 0.921 591 T HN -0.092 nan 8.240 nan 0.000 0.480 592 L N 4.112 125.459 121.223 0.206 0.000 2.453 592 L HA 0.400 4.678 4.340 -0.103 0.000 0.272 592 L C 0.478 177.515 176.870 0.278 0.000 1.182 592 L CA -0.373 54.598 54.840 0.218 0.000 0.858 592 L CB 0.043 42.216 42.059 0.190 0.000 1.120 592 L HN 0.565 nan 8.230 nan 0.000 0.474 593 H N 1.406 120.500 119.070 0.041 0.000 3.037 593 H HA 0.633 5.128 4.556 -0.102 0.000 0.336 593 H C -0.158 175.172 175.328 0.004 0.000 1.323 593 H CA -0.374 55.693 56.048 0.031 0.000 1.159 593 H CB 1.065 30.842 29.762 0.026 0.000 1.882 593 H HN 0.782 nan 8.280 nan 0.000 0.535 594 G N 0.830 109.592 108.800 -0.064 0.000 2.627 594 G HA2 -0.109 3.790 3.960 -0.103 0.000 0.214 594 G HA3 -0.109 3.790 3.960 -0.103 0.000 0.214 594 G C -3.010 171.823 174.900 -0.111 0.000 1.331 594 G CA -0.492 44.535 45.100 -0.120 0.000 0.891 594 G HN 0.756 nan 8.290 nan 0.000 0.539 595 P HA 0.422 nan 4.420 nan 0.000 0.276 595 P C -0.177 177.027 177.300 -0.160 0.000 1.244 595 P CA 0.040 63.070 63.100 -0.116 0.000 0.801 595 P CB 0.923 32.568 31.700 -0.091 0.000 1.006 596 T N 2.870 117.311 114.554 -0.188 0.000 2.817 596 T HA 0.293 4.581 4.350 -0.103 0.000 0.293 596 T C -2.188 172.379 174.700 -0.223 0.000 0.964 596 T CA -1.100 60.849 62.100 -0.252 0.000 1.085 596 T CB 0.034 68.706 68.868 -0.328 0.000 0.921 596 T HN 0.265 nan 8.240 nan 0.000 0.502 597 P HA 0.222 nan 4.420 nan 0.000 0.238 597 P C -0.393 176.733 177.300 -0.289 0.000 1.794 597 P CA -0.615 62.365 63.100 -0.200 0.000 1.088 597 P CB -0.163 31.421 31.700 -0.192 0.000 1.923 598 L N 2.652 123.720 121.223 -0.258 0.000 2.534 598 L HA -0.011 4.268 4.340 -0.103 0.000 0.271 598 L C 0.922 177.583 176.870 -0.348 0.000 1.178 598 L CA 0.762 55.421 54.840 -0.301 0.000 0.907 598 L CB -0.169 41.759 42.059 -0.219 0.000 1.164 598 L HN 0.282 nan 8.230 nan 0.000 0.482 599 L N 5.834 126.714 121.223 -0.571 0.000 2.298 599 L HA 0.124 4.402 4.340 -0.103 0.000 0.209 599 L C -0.474 175.930 176.870 -0.776 0.000 1.084 599 L CA 0.061 54.442 54.840 -0.764 0.000 0.816 599 L CB -0.280 41.035 42.059 -1.241 0.000 0.967 599 L HN 0.713 nan 8.230 nan 0.000 0.460 600 Y N -3.025 117.119 120.300 -0.259 0.000 2.814 600 Y HA 0.465 4.957 4.550 -0.096 0.000 0.348 600 Y C -0.860 174.880 175.900 -0.266 0.000 1.245 600 Y CA -2.250 55.575 58.100 -0.458 0.000 1.086 600 Y CB 0.435 38.315 38.460 -0.968 0.000 1.373 600 Y HN -0.240 nan 8.280 nan 0.000 0.451 601 R N 1.107 121.609 120.500 0.004 0.000 2.265 601 R HA 0.614 4.892 4.340 -0.103 0.000 0.328 601 R C -0.271 176.080 176.300 0.084 0.000 0.969 601 R CA -0.467 55.666 56.100 0.056 0.000 0.832 601 R CB 1.046 31.355 30.300 0.015 0.000 1.139 601 R HN 0.787 nan 8.270 nan 0.000 0.457 602 L N 1.271 122.588 121.223 0.156 0.000 2.731 602 L HA 0.391 4.670 4.340 -0.103 0.000 0.240 602 L C 0.892 177.815 176.870 0.090 0.000 1.120 602 L CA -0.072 54.827 54.840 0.099 0.000 0.913 602 L CB 0.801 42.949 42.059 0.148 0.000 1.213 602 L HN 0.834 nan 8.230 nan 0.000 0.515 603 G N -0.490 108.383 108.800 0.121 0.000 2.435 603 G HA2 0.518 4.416 3.960 -0.103 0.000 0.296 603 G HA3 0.518 4.416 3.960 -0.103 0.000 0.296 603 G C -1.578 173.381 174.900 0.099 0.000 1.240 603 G CA -0.067 45.093 45.100 0.100 0.000 0.872 603 G HN -0.058 nan 8.290 nan 0.000 0.480 604 A N -0.835 122.041 122.820 0.092 0.000 2.462 604 A HA 0.572 4.830 4.320 -0.103 0.000 0.243 604 A C -0.102 177.522 177.584 0.066 0.000 1.076 604 A CA 0.014 52.092 52.037 0.068 0.000 0.773 604 A CB 0.500 19.537 19.000 0.062 0.000 1.010 604 A HN 1.384 nan 8.150 nan 0.000 0.493 605 V N 3.257 123.183 119.914 0.021 0.000 2.378 605 V HA 0.260 4.318 4.120 -0.103 0.000 0.288 605 V C 0.437 176.513 176.094 -0.031 0.000 1.016 605 V CA -0.162 62.122 62.300 -0.027 0.000 0.840 605 V CB 0.980 32.772 31.823 -0.052 0.000 0.994 605 V HN 1.120 nan 8.190 nan 0.000 0.431 606 Q N 2.319 122.091 119.800 -0.047 0.000 2.442 606 Q HA 0.162 4.441 4.340 -0.103 0.000 0.228 606 Q C 0.970 176.945 176.000 -0.041 0.000 0.902 606 Q CA 0.102 55.891 55.803 -0.023 0.000 0.933 606 Q CB 0.375 29.121 28.738 0.014 0.000 1.071 606 Q HN 0.772 nan 8.270 nan 0.000 0.562 607 N N 1.220 119.864 118.700 -0.092 0.000 2.424 607 N HA -0.014 4.664 4.740 -0.103 0.000 0.257 607 N C -0.702 174.753 175.510 -0.091 0.000 1.250 607 N CA 0.004 52.998 53.050 -0.093 0.000 0.946 607 N CB 0.653 39.040 38.487 -0.168 0.000 1.175 607 N HN -0.027 nan 8.380 nan 0.000 0.477 608 E N -0.397 119.761 120.200 -0.071 0.000 2.422 608 E HA 0.178 4.467 4.350 -0.103 0.000 0.260 608 E C -0.744 175.797 176.600 -0.098 0.000 1.108 608 E CA -0.084 56.276 56.400 -0.067 0.000 0.943 608 E CB 0.767 30.437 29.700 -0.049 0.000 0.961 608 E HN 0.193 nan 8.360 nan 0.000 0.443 609 V N 1.412 121.273 119.914 -0.087 0.000 2.789 609 V HA 0.302 4.360 4.120 -0.103 0.000 0.311 609 V C -0.198 175.846 176.094 -0.084 0.000 1.073 609 V CA -0.626 61.611 62.300 -0.104 0.000 0.921 609 V CB 2.226 33.986 31.823 -0.104 0.000 1.009 609 V HN 0.677 nan 8.190 nan 0.000 0.426 610 T N 1.383 115.882 114.554 -0.092 0.000 2.829 610 T HA 0.473 4.762 4.350 -0.103 0.000 0.280 610 T C 0.500 175.162 174.700 -0.063 0.000 0.999 610 T CA 0.236 62.296 62.100 -0.067 0.000 0.983 610 T CB 1.305 70.136 68.868 -0.062 0.000 0.968 610 T HN 0.945 nan 8.240 nan 0.000 0.446 611 T N -0.084 114.444 114.554 -0.044 0.000 3.215 611 T HA 0.140 4.429 4.350 -0.103 0.000 0.271 611 T C 1.386 176.081 174.700 -0.009 0.000 1.012 611 T CA 0.218 62.297 62.100 -0.034 0.000 0.899 611 T CB -0.374 68.474 68.868 -0.033 0.000 1.089 611 T HN 0.651 nan 8.240 nan 0.000 0.552 612 T N -1.878 112.675 114.554 -0.003 0.000 3.086 612 T HA 0.120 4.409 4.350 -0.103 0.000 0.250 612 T C 0.630 175.337 174.700 0.011 0.000 1.074 612 T CA -0.407 61.693 62.100 -0.001 0.000 0.988 612 T CB -0.508 68.348 68.868 -0.020 0.000 0.988 612 T HN 0.532 nan 8.240 nan 0.000 0.530 613 H N 2.814 121.855 119.070 -0.050 0.000 2.928 613 H HA 0.131 4.626 4.556 -0.102 0.000 0.338 613 H C -1.734 173.588 175.328 -0.011 0.000 1.047 613 H CA -1.438 54.584 56.048 -0.043 0.000 1.435 613 H CB 1.552 31.273 29.762 -0.069 0.000 1.428 613 H HN -0.012 nan 8.280 nan 0.000 0.590 614 P HA -0.214 nan 4.420 nan 0.000 0.217 614 P C 1.658 179.067 177.300 0.182 0.000 1.158 614 P CA 1.585 64.668 63.100 -0.029 0.000 0.887 614 P CB 0.182 31.793 31.700 -0.150 0.000 0.792 615 I N -1.475 119.333 120.570 0.397 0.000 2.226 615 I HA -0.245 3.864 4.170 -0.103 0.000 0.245 615 I C 2.146 178.416 176.117 0.255 0.000 1.100 615 I CA 1.693 63.196 61.300 0.338 0.000 1.374 615 I CB -1.103 37.096 38.000 0.331 0.000 1.057 615 I HN 0.003 nan 8.210 nan 0.000 0.413 616 T N 0.618 115.281 114.554 0.182 0.000 2.684 616 T HA -0.219 4.069 4.350 -0.103 0.000 0.267 616 T C 1.892 176.647 174.700 0.092 0.000 1.036 616 T CA 1.484 63.629 62.100 0.075 0.000 1.148 616 T CB -0.203 68.678 68.868 0.021 0.000 0.863 616 T HN 0.295 nan 8.240 nan 0.000 0.436 617 K N -0.034 120.429 120.400 0.106 0.000 2.097 617 K HA -0.110 4.149 4.320 -0.103 0.000 0.206 617 K C 2.116 178.785 176.600 0.115 0.000 1.049 617 K CA 1.283 57.621 56.287 0.085 0.000 0.933 617 K CB -0.314 32.227 32.500 0.068 0.000 0.717 617 K HN 0.369 nan 8.250 nan 0.000 0.442 618 Y N 1.664 121.989 120.300 0.042 0.000 2.181 618 Y HA -0.208 4.280 4.550 -0.104 0.000 0.288 618 Y C 1.773 177.701 175.900 0.046 0.000 1.146 618 Y CA 1.233 59.355 58.100 0.037 0.000 1.164 618 Y CB -0.037 38.447 38.460 0.041 0.000 0.982 618 Y HN -0.088 nan 8.280 nan 0.000 0.515 619 I N 0.171 120.741 120.570 0.000 0.000 2.179 619 I HA -0.349 3.759 4.170 -0.103 0.000 0.242 619 I C 2.397 178.509 176.117 -0.008 0.000 1.088 619 I CA 1.729 63.009 61.300 -0.033 0.000 1.357 619 I CB -1.334 36.764 38.000 0.162 0.000 1.051 619 I HN 0.370 nan 8.210 nan 0.000 0.409 620 M N 0.612 120.224 119.600 0.021 0.000 2.108 620 M HA -0.191 4.227 4.480 -0.103 0.000 0.261 620 M C 2.429 178.711 176.300 -0.030 0.000 1.066 620 M CA 2.188 57.499 55.300 0.018 0.000 1.107 620 M CB -0.517 32.093 32.600 0.015 0.000 1.356 620 M HN 0.258 nan 8.290 nan 0.000 0.406 621 A N -0.738 122.040 122.820 -0.070 0.000 1.969 621 A HA -0.150 4.109 4.320 -0.103 0.000 0.218 621 A C 2.215 179.715 177.584 -0.138 0.000 1.169 621 A CA 1.416 53.399 52.037 -0.091 0.000 0.635 621 A CB -1.136 17.820 19.000 -0.072 0.000 0.810 621 A HN 0.627 nan 8.150 nan 0.000 0.445 622 C N -0.963 118.205 119.300 -0.221 0.000 2.432 622 C HA -0.006 4.393 4.460 -0.103 0.000 0.280 622 C C 2.754 177.770 174.990 0.044 0.000 1.353 622 C CA 1.198 60.112 59.018 -0.173 0.000 1.766 622 C CB -1.250 26.285 27.740 -0.343 0.000 1.924 622 C HN 0.644 nan 8.230 nan 0.000 0.509 623 M N -0.085 119.527 119.600 0.021 0.000 2.394 623 M HA -0.045 4.373 4.480 -0.103 0.000 0.266 623 M C 2.245 178.426 176.300 -0.198 0.000 1.098 623 M CA 1.035 56.240 55.300 -0.158 0.000 1.149 623 M CB -0.403 32.123 32.600 -0.123 0.000 1.369 623 M HN 0.203 nan 8.290 nan 0.000 0.450 624 S N 0.654 116.285 115.700 -0.116 0.000 2.419 624 S HA 0.143 4.551 4.470 -0.103 0.000 0.233 624 S C 0.750 175.286 174.600 -0.107 0.000 1.016 624 S CA 0.849 58.988 58.200 -0.101 0.000 0.974 624 S CB -0.167 62.994 63.200 -0.065 0.000 0.786 624 S HN 0.563 nan 8.310 nan 0.000 0.492 625 A N 0.000 122.757 122.820 -0.106 0.000 2.254 625 A HA 0.000 4.258 4.320 -0.103 0.000 0.244 625 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 625 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 625 A HN 0.000 nan 8.150 nan 0.000 0.486