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_F 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 58.181 58.200 -0.032 0.000 1.107 189 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 190 P HA 0.315 nan 4.420 nan 0.000 0.264 190 P C -2.694 174.622 177.300 0.028 0.000 1.193 190 P CA -0.307 62.769 63.100 -0.040 0.000 0.763 190 P CB -0.176 31.398 31.700 -0.210 0.000 0.810 191 P HA 0.143 nan 4.420 nan 0.000 0.268 191 P C -0.521 176.823 177.300 0.074 0.000 1.204 191 P CA 0.036 63.154 63.100 0.031 0.000 0.768 191 P CB 0.485 32.168 31.700 -0.028 0.000 0.842 192 A N 3.394 126.228 122.820 0.024 0.000 2.425 192 A HA 0.236 4.556 4.320 -0.001 0.000 0.249 192 A C 0.068 177.622 177.584 -0.050 0.000 1.084 192 A CA -0.449 51.606 52.037 0.031 0.000 0.781 192 A CB 0.065 19.077 19.000 0.020 0.000 1.019 192 A HN 0.414 nan 8.150 nan 0.000 0.490 193 V N 5.790 125.648 119.914 -0.093 0.000 2.421 193 V HA 0.151 4.271 4.120 -0.001 0.000 0.271 193 V C -1.304 174.732 176.094 -0.096 0.000 1.031 193 V CA -0.703 61.460 62.300 -0.229 0.000 1.032 193 V CB -0.184 31.341 31.823 -0.497 0.000 1.009 193 V HN 0.896 nan 8.190 nan 0.000 0.477 194 P HA 0.192 nan 4.420 nan 0.000 0.274 194 P C 0.007 177.297 177.300 -0.017 0.000 1.256 194 P CA -0.447 62.619 63.100 -0.056 0.000 0.795 194 P CB 1.312 32.960 31.700 -0.086 0.000 1.038 195 Q N -0.709 119.094 119.800 0.005 0.000 2.389 195 Q HA 0.072 4.411 4.340 -0.001 0.000 0.204 195 Q C 0.479 176.499 176.000 0.032 0.000 0.944 195 Q CA 0.907 56.727 55.803 0.027 0.000 0.908 195 Q CB -0.298 28.456 28.738 0.027 0.000 1.002 195 Q HN 0.681 nan 8.270 nan 0.000 0.493 196 T N -3.358 111.210 114.554 0.024 0.000 2.906 196 T HA 0.421 4.771 4.350 -0.001 0.000 0.295 196 T C -0.388 174.351 174.700 0.064 0.000 1.061 196 T CA -0.977 61.158 62.100 0.058 0.000 1.000 196 T CB 0.911 69.811 68.868 0.053 0.000 1.103 196 T HN 0.038 nan 8.240 nan 0.000 0.486 197 F N 1.866 121.800 119.950 -0.027 0.000 2.637 197 F HA 0.262 4.789 4.527 -0.001 0.000 0.372 197 F C 0.476 176.249 175.800 -0.045 0.000 1.107 197 F CA 0.812 58.788 58.000 -0.039 0.000 1.325 197 F CB 0.259 39.242 39.000 -0.029 0.000 1.016 197 F HN 0.884 nan 8.300 nan 0.000 0.593 198 Q N 4.456 123.576 119.800 -1.134 0.000 2.468 198 Q HA 0.463 4.803 4.340 -0.001 0.000 0.263 198 Q C -2.323 173.145 176.000 -0.886 0.000 0.979 198 Q CA -0.861 54.445 55.803 -0.829 0.000 0.932 198 Q CB 1.747 30.257 28.738 -0.380 0.000 1.462 198 Q HN 0.520 nan 8.270 nan 0.000 0.403 199 V N 2.499 122.036 119.914 -0.628 0.000 2.370 199 V HA 0.859 4.978 4.120 -0.001 0.000 0.283 199 V C -0.151 175.745 176.094 -0.331 0.000 1.023 199 V CA 0.025 62.062 62.300 -0.438 0.000 0.857 199 V CB 0.791 32.442 31.823 -0.286 0.000 0.985 199 V HN 0.806 nan 8.190 nan 0.000 0.443 200 A N 4.587 127.207 122.820 -0.333 0.000 2.387 200 A HA 0.854 5.173 4.320 -0.001 0.000 0.303 200 A C -0.694 176.653 177.584 -0.395 0.000 1.145 200 A CA -0.660 51.217 52.037 -0.267 0.000 0.801 200 A CB 1.332 20.227 19.000 -0.175 0.000 1.342 200 A HN 0.833 nan 8.150 nan 0.000 0.440 201 H N -0.538 118.434 119.070 -0.163 0.000 2.573 201 H HA 0.619 5.175 4.556 -0.001 0.000 0.351 201 H C -1.593 173.566 175.328 -0.282 0.000 1.163 201 H CA -0.472 55.441 56.048 -0.226 0.000 1.205 201 H CB 1.960 31.514 29.762 -0.347 0.000 1.605 201 H HN 0.447 nan 8.280 nan 0.000 0.525 202 L N 2.673 123.816 121.223 -0.132 0.000 2.441 202 L HA 0.283 4.623 4.340 -0.001 0.000 0.270 202 L C -1.360 175.541 176.870 0.051 0.000 0.973 202 L CA -0.248 54.544 54.840 -0.080 0.000 0.842 202 L CB 0.975 43.035 42.059 0.002 0.000 1.239 202 L HN 0.648 nan 8.230 nan 0.000 0.406 203 H N 4.456 123.555 119.070 0.049 0.000 2.589 203 H HA 0.906 5.461 4.556 -0.001 0.000 0.335 203 H C -0.733 174.605 175.328 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 0.855 nan 8.280 nan 0.000 0.508 204 A N 4.278 127.180 122.820 0.138 0.000 2.574 204 A HA 0.447 4.767 4.320 -0.001 0.000 0.297 204 A C -2.850 174.766 177.584 0.053 0.000 1.062 204 A CA -1.703 50.376 52.037 0.070 0.000 0.686 204 A CB 1.409 20.439 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 0.394 177.755 177.300 0.102 0.000 1.216 205 P CA 0.525 63.652 63.100 0.045 0.000 0.788 205 P CB -0.008 31.669 31.700 -0.039 0.000 0.883 206 T N -2.777 111.869 114.554 0.152 0.000 2.928 206 T HA 0.360 4.709 4.350 -0.001 0.000 0.305 206 T C 1.315 176.115 174.700 0.166 0.000 1.035 206 T CA 0.339 62.507 62.100 0.114 0.000 1.145 206 T CB -0.353 68.528 68.868 0.022 0.000 0.963 206 T HN 0.888 nan 8.240 nan 0.000 0.545 207 G N 2.203 111.057 108.800 0.090 0.000 2.179 207 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.260 207 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.260 207 G C 1.128 176.071 174.900 0.071 0.000 0.977 207 G CA 0.895 46.036 45.100 0.068 0.000 0.641 207 G HN 1.633 nan 8.290 nan 0.000 0.533 208 S N -0.507 115.237 115.700 0.074 0.000 2.423 208 S HA 0.369 4.838 4.470 -0.001 0.000 0.231 208 S C 2.107 176.734 174.600 0.044 0.000 1.014 208 S CA 1.689 59.919 58.200 0.050 0.000 0.965 208 S CB 0.049 63.270 63.200 0.034 0.000 0.785 208 S HN 2.403 nan 8.310 nan 0.000 0.495 209 G N 0.842 109.668 108.800 0.044 0.000 2.147 209 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.128 209 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.128 209 G C 0.515 175.425 174.900 0.016 0.000 1.026 209 G CA 0.076 45.201 45.100 0.041 0.000 0.693 209 G HN 0.453 nan 8.290 nan 0.000 0.499 210 K N 0.381 120.795 120.400 0.022 0.000 2.147 210 K HA 0.015 4.334 4.320 -0.001 0.000 0.205 210 K C 2.132 178.722 176.600 -0.017 0.000 1.049 210 K CA 1.571 57.866 56.287 0.013 0.000 0.936 210 K CB -0.066 32.462 32.500 0.047 0.000 0.722 210 K HN 0.291 nan 8.250 nan 0.000 0.446 211 S N -0.198 115.481 115.700 -0.036 0.000 2.535 211 S HA -0.003 4.467 4.470 -0.001 0.000 0.214 211 S C 1.508 175.963 174.600 -0.243 0.000 0.980 211 S CA 0.872 58.974 58.200 -0.163 0.000 0.907 211 S CB 0.388 63.464 63.200 -0.207 0.000 0.790 211 S HN 0.508 nan 8.310 nan 0.000 0.510 212 T N -0.086 114.399 114.554 -0.115 0.000 3.361 212 T HA 0.264 4.614 4.350 -0.001 0.000 0.241 212 T C 1.503 176.102 174.700 -0.169 0.000 0.998 212 T CA -0.210 61.823 62.100 -0.112 0.000 1.215 212 T CB -0.236 68.664 68.868 0.053 0.000 1.196 212 T HN 0.012 nan 8.240 nan 0.000 0.376 213 K N 1.182 121.546 120.400 -0.061 0.000 1.991 213 K HA -0.018 4.301 4.320 -0.001 0.000 0.212 213 K C 2.351 178.900 176.600 -0.085 0.000 1.049 213 K CA 1.610 57.886 56.287 -0.018 0.000 0.932 213 K CB -0.866 31.670 32.500 0.060 0.000 0.717 213 K HN 0.155 nan 8.250 nan 0.000 0.441 214 V N 2.216 122.068 119.914 -0.104 0.000 2.231 214 V HA -0.245 3.875 4.120 -0.001 0.000 0.250 214 V C -0.811 175.169 176.094 -0.189 0.000 1.058 214 V CA 2.231 64.414 62.300 -0.195 0.000 1.022 214 V CB -1.430 30.317 31.823 -0.127 0.000 0.640 214 V HN 0.324 nan 8.190 nan 0.000 0.445 215 P HA -0.161 nan 4.420 nan 0.000 0.219 215 P C 1.503 178.802 177.300 -0.002 0.000 1.146 215 P CA 2.202 65.312 63.100 0.017 0.000 0.808 215 P CB -0.029 31.609 31.700 -0.103 0.000 0.779 216 A N 0.994 123.775 122.820 -0.065 0.000 1.855 216 A HA 0.009 4.328 4.320 -0.001 0.000 0.215 216 A C 2.572 180.158 177.584 0.002 0.000 1.191 216 A CA 2.033 54.051 52.037 -0.032 0.000 0.613 216 A CB -1.602 17.362 19.000 -0.059 0.000 0.829 216 A HN 0.209 nan 8.150 nan 0.000 0.442 217 A N -1.334 121.447 122.820 -0.064 0.000 1.948 217 A HA -0.160 4.160 4.320 -0.001 0.000 0.220 217 A C 2.076 179.647 177.584 -0.023 0.000 1.177 217 A CA 1.866 53.850 52.037 -0.088 0.000 0.636 217 A CB -0.831 18.045 19.000 -0.208 0.000 0.815 217 A HN 0.590 nan 8.150 nan 0.000 0.449 218 Y N -0.374 119.947 120.300 0.035 0.000 2.200 218 Y HA 0.003 4.553 4.550 -0.001 0.000 0.290 218 Y C 2.912 178.912 175.900 0.166 0.000 1.137 218 Y CA 0.368 58.522 58.100 0.090 0.000 1.163 218 Y CB -0.879 37.576 38.460 -0.009 0.000 0.988 218 Y HN 0.323 nan 8.280 nan 0.000 0.518 219 A N 0.049 123.014 122.820 0.240 0.000 1.933 219 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 219 A C 2.458 180.110 177.584 0.112 0.000 1.175 219 A CA 1.714 53.845 52.037 0.157 0.000 0.628 219 A CB -1.190 17.863 19.000 0.087 0.000 0.814 219 A HN 0.372 nan 8.150 nan 0.000 0.444 220 A N -0.505 122.373 122.820 0.096 0.000 2.024 220 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 220 A C 1.877 179.491 177.584 0.050 0.000 1.164 220 A CA 1.504 53.576 52.037 0.059 0.000 0.643 220 A CB -0.479 18.548 19.000 0.045 0.000 0.806 220 A HN 0.699 nan 8.150 nan 0.000 0.451 221 Q N -1.272 118.590 119.800 0.104 0.000 2.322 221 Q HA 0.316 4.655 4.340 -0.001 0.000 0.203 221 Q C 0.865 176.752 176.000 -0.187 0.000 0.923 221 Q CA 0.238 56.065 55.803 0.040 0.000 0.949 221 Q CB 0.061 28.945 28.738 0.244 0.000 1.039 221 Q HN 0.825 nan 8.270 nan 0.000 0.496 222 G N 0.561 109.294 108.800 -0.112 0.000 2.160 222 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.244 222 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.244 222 G C -0.583 174.170 174.900 -0.245 0.000 1.022 222 G CA -0.231 44.759 45.100 -0.184 0.000 0.741 222 G HN 0.287 nan 8.290 nan 0.000 0.508 223 Y N -0.101 120.218 120.300 0.031 0.000 2.419 223 Y HA 0.600 5.149 4.550 -0.001 0.000 0.328 223 Y C 0.906 176.818 175.900 0.021 0.000 1.162 223 Y CA -0.922 57.189 58.100 0.018 0.000 1.174 223 Y CB 1.221 39.686 38.460 0.009 0.000 1.228 223 Y HN -0.046 nan 8.280 nan 0.000 0.473 224 K N 2.388 122.914 120.400 0.210 0.000 2.234 224 K HA 0.525 4.845 4.320 -0.001 0.000 0.277 224 K C -1.335 175.393 176.600 0.213 0.000 1.038 224 K CA -0.457 55.926 56.287 0.160 0.000 0.888 224 K CB 1.170 33.717 32.500 0.077 0.000 1.091 224 K HN 0.358 nan 8.250 nan 0.000 0.467 225 V N 4.463 124.475 119.914 0.164 0.000 2.495 225 V HA 0.346 4.466 4.120 -0.001 0.000 0.298 225 V C -0.688 175.302 176.094 -0.174 0.000 1.031 225 V CA -1.115 61.184 62.300 -0.001 0.000 0.871 225 V CB 1.615 33.398 31.823 -0.067 0.000 0.988 225 V HN 0.536 nan 8.190 nan 0.000 0.432 226 L N 6.034 126.964 121.223 -0.488 0.000 2.313 226 L HA 0.740 5.079 4.340 -0.001 0.000 0.283 226 L C -0.600 175.937 176.870 -0.554 0.000 1.013 226 L CA -0.074 54.289 54.840 -0.796 0.000 0.816 226 L CB 1.780 43.016 42.059 -1.372 0.000 1.236 226 L HN 0.450 nan 8.230 nan 0.000 0.419 227 V N 6.768 126.366 119.914 -0.527 0.000 2.350 227 V HA 0.411 4.530 4.120 -0.001 0.000 0.285 227 V C -0.044 175.844 176.094 -0.342 0.000 1.014 227 V CA -0.529 61.523 62.300 -0.413 0.000 0.831 227 V CB 1.290 32.840 31.823 -0.455 0.000 1.000 227 V HN 0.607 nan 8.190 nan 0.000 0.433 228 L N 5.160 126.109 121.223 -0.457 0.000 2.275 228 L HA 0.568 4.908 4.340 -0.001 0.000 0.288 228 L C 0.127 176.573 176.870 -0.705 0.000 1.046 228 L CA -0.038 54.365 54.840 -0.728 0.000 0.805 228 L CB 1.029 42.394 42.059 -1.157 0.000 1.193 228 L HN 0.585 nan 8.230 nan 0.000 0.426 229 N N 4.530 122.945 118.700 -0.475 0.000 2.238 229 N HA 0.377 5.116 4.740 -0.001 0.000 0.302 229 N C -2.176 173.338 175.510 0.007 0.000 1.072 229 N CA -1.546 51.441 53.050 -0.106 0.000 0.792 229 N CB 3.305 41.908 38.487 0.193 0.000 1.425 229 N HN 0.219 nan 8.380 nan 0.000 0.478 230 P HA -0.036 nan 4.420 nan 0.000 0.225 230 P C 0.430 177.809 177.300 0.132 0.000 1.156 230 P CA 0.525 63.787 63.100 0.271 0.000 0.787 230 P CB 0.422 32.241 31.700 0.199 0.000 0.802 231 S N -0.379 115.389 115.700 0.113 0.000 2.513 231 S HA 0.228 4.697 4.470 -0.001 0.000 0.276 231 S C 1.264 175.891 174.600 0.045 0.000 1.254 231 S CA -0.676 57.571 58.200 0.078 0.000 1.053 231 S CB 0.701 63.953 63.200 0.086 0.000 0.958 231 S HN -0.234 nan 8.310 nan 0.000 0.491 232 V N 5.656 125.592 119.914 0.036 0.000 2.488 232 V HA -0.045 4.075 4.120 -0.001 0.000 0.246 232 V C 2.664 178.750 176.094 -0.013 0.000 1.046 232 V CA 2.006 64.319 62.300 0.022 0.000 1.053 232 V CB -1.260 30.582 31.823 0.031 0.000 0.679 232 V HN 0.960 nan 8.190 nan 0.000 0.458 233 A N 0.220 123.021 122.820 -0.033 0.000 1.902 233 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 233 A C 2.413 179.977 177.584 -0.034 0.000 1.181 233 A CA 2.144 54.118 52.037 -0.105 0.000 0.623 233 A CB -0.734 18.038 19.000 -0.379 0.000 0.818 233 A HN 0.544 nan 8.150 nan 0.000 0.443 234 A N -1.054 121.730 122.820 -0.060 0.000 1.873 234 A HA -0.049 4.270 4.320 -0.001 0.000 0.215 234 A C 2.312 179.419 177.584 -0.795 0.000 1.186 234 A CA 2.243 54.064 52.037 -0.360 0.000 0.616 234 A CB -1.356 17.496 19.000 -0.246 0.000 0.823 234 A HN 0.421 nan 8.150 nan 0.000 0.442 235 T N 0.912 115.274 114.554 -0.321 0.000 2.635 235 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 235 T C 1.813 176.439 174.700 -0.125 0.000 1.040 235 T CA 1.736 63.790 62.100 -0.077 0.000 1.156 235 T CB -0.545 68.376 68.868 0.089 0.000 0.863 235 T HN 0.368 nan 8.240 nan 0.000 0.430 236 L N 0.639 121.804 121.223 -0.097 0.000 2.079 236 L HA -0.051 4.289 4.340 -0.001 0.000 0.210 236 L C 3.009 179.813 176.870 -0.109 0.000 1.081 236 L CA 1.316 56.123 54.840 -0.055 0.000 0.752 236 L CB -1.023 41.019 42.059 -0.029 0.000 0.896 236 L HN 0.387 nan 8.230 nan 0.000 0.433 237 G N -0.298 108.360 108.800 -0.237 0.000 2.432 237 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.219 237 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.219 237 G C 1.275 176.031 174.900 -0.241 0.000 1.135 237 G CA 0.345 45.282 45.100 -0.270 0.000 0.767 237 G HN 0.203 nan 8.290 nan 0.000 0.550 238 F N 1.766 121.587 119.950 -0.215 0.000 2.234 238 F HA 0.101 4.627 4.527 -0.001 0.000 0.299 238 F C 2.763 178.454 175.800 -0.181 0.000 1.087 238 F CA 0.166 57.950 58.000 -0.361 0.000 1.340 238 F CB -0.951 37.388 39.000 -1.102 0.000 1.031 238 F HN 0.162 nan 8.300 nan 0.000 0.500 239 G N 0.019 108.854 108.800 0.059 0.000 2.514 239 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 239 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 239 G C 1.966 176.917 174.900 0.086 0.000 1.198 239 G CA 1.286 46.443 45.100 0.095 0.000 0.780 239 G HN 0.452 nan 8.290 nan 0.000 0.565 240 A N -0.188 122.670 122.820 0.063 0.000 1.858 240 A HA -0.045 4.275 4.320 -0.001 0.000 0.216 240 A C 2.259 179.897 177.584 0.089 0.000 1.190 240 A CA 1.834 53.906 52.037 0.058 0.000 0.617 240 A CB -0.841 18.180 19.000 0.035 0.000 0.827 240 A HN 0.528 nan 8.150 nan 0.000 0.443 241 Y N -0.165 120.136 120.300 0.001 0.000 2.097 241 Y HA -0.248 4.302 4.550 -0.001 0.000 0.282 241 Y C 2.390 178.351 175.900 0.101 0.000 1.152 241 Y CA 2.254 60.373 58.100 0.032 0.000 1.136 241 Y CB -0.182 38.292 38.460 0.024 0.000 0.975 241 Y HN 0.207 nan 8.280 nan 0.000 0.498 242 M N -0.380 119.279 119.600 0.098 0.000 2.267 242 M HA -0.215 4.265 4.480 -0.001 0.000 0.263 242 M C 2.462 178.772 176.300 0.017 0.000 1.063 242 M CA 1.643 56.971 55.300 0.047 0.000 1.090 242 M CB -1.494 31.193 32.600 0.145 0.000 1.392 242 M HN 0.374 nan 8.290 nan 0.000 0.422 243 S N 1.360 117.068 115.700 0.013 0.000 2.344 243 S HA -0.151 4.319 4.470 -0.001 0.000 0.217 243 S C 1.675 176.248 174.600 -0.045 0.000 1.033 243 S CA 1.649 59.852 58.200 0.005 0.000 1.017 243 S CB -0.098 63.114 63.200 0.019 0.000 0.941 243 S HN 0.626 nan 8.310 nan 0.000 0.430 244 K N 0.057 120.407 120.400 -0.082 0.000 2.458 244 K HA 0.405 4.725 4.320 -0.001 0.000 0.194 244 K C 0.953 177.437 176.600 -0.193 0.000 1.024 244 K CA 0.668 56.892 56.287 -0.105 0.000 1.108 244 K CB 0.213 32.671 32.500 -0.070 0.000 0.846 244 K HN 0.318 nan 8.250 nan 0.000 0.518 245 A N 0.348 122.983 122.820 -0.308 0.000 2.474 245 A HA 0.167 4.487 4.320 -0.001 0.000 0.221 245 A C 0.682 177.958 177.584 -0.515 0.000 1.298 245 A CA -0.387 51.374 52.037 -0.461 0.000 1.008 245 A CB 0.138 18.602 19.000 -0.892 0.000 1.217 245 A HN 0.406 nan 8.150 nan 0.000 0.553 246 H N -0.824 118.112 119.070 -0.223 0.000 3.182 246 H HA 0.209 4.765 4.556 -0.001 0.000 0.254 246 H C 1.161 176.449 175.328 -0.067 0.000 1.197 246 H CA 0.194 56.172 56.048 -0.116 0.000 1.061 246 H CB 0.607 30.320 29.762 -0.083 0.000 1.722 246 H HN 0.571 nan 8.280 nan 0.000 0.662 247 G N 2.396 111.197 108.800 0.002 0.000 2.412 247 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.297 247 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.297 247 G C 0.135 175.056 174.900 0.035 0.000 0.965 247 G CA 1.019 46.122 45.100 0.005 0.000 1.134 247 G HN 0.540 nan 8.290 nan 0.000 0.511 248 I N -0.601 120.002 120.570 0.054 0.000 2.608 248 I HA 0.263 4.432 4.170 -0.001 0.000 0.280 248 I C -1.287 174.875 176.117 0.075 0.000 1.186 248 I CA -0.966 60.372 61.300 0.062 0.000 1.081 248 I CB 1.098 39.142 38.000 0.073 0.000 1.272 248 I HN -0.020 nan 8.210 nan 0.000 0.460 249 D N 10.294 130.733 120.400 0.064 0.000 2.344 249 D HA 0.251 4.890 4.640 -0.001 0.000 0.253 249 D C -2.205 174.153 176.300 0.097 0.000 1.255 249 D CA -0.556 53.490 54.000 0.077 0.000 0.894 249 D CB 0.863 41.697 40.800 0.057 0.000 1.067 249 D HN 0.334 nan 8.370 nan 0.000 0.492 250 P HA 0.112 nan 4.420 nan 0.000 0.278 250 P C -0.469 176.923 177.300 0.154 0.000 1.266 250 P CA -0.728 62.468 63.100 0.161 0.000 0.807 250 P CB 1.004 32.878 31.700 0.290 0.000 1.094 251 N N 0.737 119.515 118.700 0.131 0.000 2.530 251 N HA 0.229 4.969 4.740 -0.001 0.000 0.273 251 N C -0.210 175.399 175.510 0.164 0.000 1.173 251 N CA 0.078 53.202 53.050 0.124 0.000 0.967 251 N CB 0.362 38.916 38.487 0.112 0.000 1.109 251 N HN 0.316 nan 8.380 nan 0.000 0.453 252 I N 2.036 122.694 120.570 0.147 0.000 2.465 252 I HA 0.352 4.521 4.170 -0.001 0.000 0.291 252 I C 0.139 176.329 176.117 0.122 0.000 1.014 252 I CA -0.457 60.939 61.300 0.160 0.000 1.093 252 I CB 1.576 39.660 38.000 0.140 0.000 1.267 252 I HN 0.274 nan 8.210 nan 0.000 0.431 253 R N 3.984 124.558 120.500 0.123 0.000 2.483 253 R HA 0.677 5.017 4.340 -0.001 0.000 0.303 253 R C -0.585 175.769 176.300 0.090 0.000 0.987 253 R CA -0.536 55.624 56.100 0.100 0.000 0.881 253 R CB 2.499 32.862 30.300 0.105 0.000 1.177 253 R HN 0.827 nan 8.270 nan 0.000 0.451 254 T N -2.460 112.140 114.554 0.075 0.000 2.787 254 T HA 0.344 4.694 4.350 -0.001 0.000 0.297 254 T C 0.978 175.711 174.700 0.056 0.000 1.221 254 T CA -0.447 61.690 62.100 0.062 0.000 1.006 254 T CB 1.606 70.505 68.868 0.052 0.000 1.328 254 T HN 0.410 nan 8.240 nan 0.000 0.509 255 G N -0.075 108.751 108.800 0.044 0.000 2.408 255 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.217 255 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.217 255 G C 1.236 176.160 174.900 0.040 0.000 1.150 255 G CA 1.058 46.183 45.100 0.042 0.000 0.776 255 G HN 0.654 nan 8.290 nan 0.000 0.542 256 V N -0.438 119.497 119.914 0.034 0.000 2.346 256 V HA 0.178 4.298 4.120 -0.001 0.000 0.244 256 V C 1.394 177.510 176.094 0.036 0.000 1.037 256 V CA 1.104 63.423 62.300 0.032 0.000 1.029 256 V CB -0.236 31.603 31.823 0.027 0.000 0.663 256 V HN 0.217 nan 8.190 nan 0.000 0.454 257 R N -1.024 119.500 120.500 0.041 0.000 2.808 257 R HA 0.562 4.901 4.340 -0.001 0.000 0.272 257 R C -1.494 174.838 176.300 0.054 0.000 0.995 257 R CA -0.274 55.853 56.100 0.044 0.000 0.917 257 R CB 2.455 32.779 30.300 0.039 0.000 1.217 257 R HN 0.241 nan 8.270 nan 0.000 0.471 258 T N 3.176 117.762 114.554 0.053 0.000 2.928 258 T HA 0.515 4.865 4.350 -0.001 0.000 0.296 258 T C -0.752 173.983 174.700 0.059 0.000 1.000 258 T CA -0.456 61.680 62.100 0.061 0.000 0.989 258 T CB 0.960 69.863 68.868 0.058 0.000 1.005 258 T HN 0.366 nan 8.240 nan 0.000 0.442 259 I N 2.889 123.500 120.570 0.069 0.000 2.468 259 I HA 0.301 4.470 4.170 -0.001 0.000 0.284 259 I C -0.191 175.967 176.117 0.069 0.000 1.038 259 I CA -0.722 60.616 61.300 0.064 0.000 1.083 259 I CB 1.972 40.013 38.000 0.068 0.000 1.223 259 I HN 0.473 nan 8.210 nan 0.000 0.443 260 T N 3.020 117.607 114.554 0.056 0.000 2.832 260 T HA 0.192 4.541 4.350 -0.001 0.000 0.313 260 T C 1.143 175.869 174.700 0.044 0.000 1.035 260 T CA -0.456 61.675 62.100 0.053 0.000 0.950 260 T CB 0.891 69.785 68.868 0.044 0.000 0.984 260 T HN 0.780 nan 8.240 nan 0.000 0.486 261 T N -0.451 114.132 114.554 0.048 0.000 3.040 261 T HA 0.368 4.718 4.350 -0.001 0.000 0.252 261 T C 1.813 176.532 174.700 0.031 0.000 1.064 261 T CA 0.562 62.686 62.100 0.040 0.000 1.110 261 T CB 0.028 68.925 68.868 0.048 0.000 0.921 261 T HN 0.869 nan 8.240 nan 0.000 0.480 262 G N 1.414 110.233 108.800 0.032 0.000 2.159 262 G HA2 0.059 4.019 3.960 -0.001 0.000 0.227 262 G HA3 0.059 4.019 3.960 -0.001 0.000 0.227 262 G C 0.324 175.235 174.900 0.019 0.000 0.986 262 G CA -0.053 45.058 45.100 0.017 0.000 0.651 262 G HN 1.084 nan 8.290 nan 0.000 0.523 263 A N 0.726 123.566 122.820 0.034 0.000 2.386 263 A HA 0.667 4.987 4.320 -0.001 0.000 0.246 263 A C -0.003 177.602 177.584 0.035 0.000 1.089 263 A CA -0.096 51.963 52.037 0.035 0.000 0.790 263 A CB 0.400 19.430 19.000 0.050 0.000 1.042 263 A HN 0.188 nan 8.150 nan 0.000 0.497 264 P HA 0.133 nan 4.420 nan 0.000 0.245 264 P C -0.257 177.078 177.300 0.058 0.000 1.212 264 P CA 0.873 63.999 63.100 0.043 0.000 0.774 264 P CB -0.019 31.706 31.700 0.041 0.000 0.999 265 I N -0.471 120.115 120.570 0.026 0.000 2.509 265 I HA 0.307 4.477 4.170 -0.001 0.000 0.293 265 I C -0.316 175.756 176.117 -0.075 0.000 1.020 265 I CA -0.450 60.810 61.300 -0.067 0.000 1.088 265 I CB 2.466 40.380 38.000 -0.144 0.000 1.267 265 I HN -0.336 nan 8.210 nan 0.000 0.430 266 T N 4.600 119.051 114.554 -0.171 0.000 2.879 266 T HA 0.491 4.841 4.350 -0.001 0.000 0.290 266 T C -1.074 173.430 174.700 -0.328 0.000 0.993 266 T CA -0.543 61.493 62.100 -0.107 0.000 0.975 266 T CB 0.912 69.835 68.868 0.092 0.000 0.981 266 T HN 0.183 nan 8.240 nan 0.000 0.439 267 Y N 1.526 121.824 120.300 -0.004 0.000 2.331 267 Y HA 0.623 5.173 4.550 -0.001 0.000 0.338 267 Y C 0.672 176.575 175.900 0.006 0.000 0.992 267 Y CA -0.386 57.709 58.100 -0.009 0.000 1.121 267 Y CB 1.882 40.413 38.460 0.117 0.000 1.184 267 Y HN 0.623 nan 8.280 nan 0.000 0.469 268 S N 1.626 117.375 115.700 0.082 0.000 2.556 268 S HA 0.561 5.031 4.470 -0.001 0.000 0.271 268 S C -0.624 173.952 174.600 -0.039 0.000 1.135 268 S CA -0.771 57.451 58.200 0.037 0.000 0.858 268 S CB 1.003 64.209 63.200 0.011 0.000 1.114 268 S HN 0.690 nan 8.310 nan 0.000 0.468 269 T N 1.743 116.300 114.554 0.005 0.000 2.882 269 T HA 0.403 4.753 4.350 -0.001 0.000 0.287 269 T C 0.767 175.447 174.700 -0.032 0.000 1.014 269 T CA -0.210 61.878 62.100 -0.020 0.000 1.049 269 T CB 0.269 69.166 68.868 0.048 0.000 1.001 269 T HN 0.619 nan 8.240 nan 0.000 0.525 270 Y N 1.468 121.777 120.300 0.014 0.000 2.224 270 Y HA 0.062 4.611 4.550 -0.001 0.000 0.289 270 Y C 2.798 178.707 175.900 0.014 0.000 1.146 270 Y CA 1.816 59.922 58.100 0.009 0.000 1.182 270 Y CB -1.032 37.399 38.460 -0.049 0.000 0.983 270 Y HN 0.905 nan 8.280 nan 0.000 0.524 271 G N -0.309 108.583 108.800 0.153 0.000 2.446 271 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.217 271 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.217 271 G C 1.697 176.654 174.900 0.096 0.000 1.168 271 G CA 1.331 46.492 45.100 0.101 0.000 0.771 271 G HN 0.224 nan 8.290 nan 0.000 0.551 272 K N 0.205 120.666 120.400 0.102 0.000 2.148 272 K HA -0.013 4.307 4.320 -0.001 0.000 0.204 272 K C 2.001 178.661 176.600 0.099 0.000 1.050 272 K CA 0.775 57.121 56.287 0.099 0.000 0.942 272 K CB -0.670 31.885 32.500 0.092 0.000 0.724 272 K HN 0.260 nan 8.250 nan 0.000 0.446 273 F N 0.720 120.643 119.950 -0.044 0.000 2.102 273 F HA -0.098 4.428 4.527 -0.001 0.000 0.298 273 F C 1.502 177.249 175.800 -0.087 0.000 1.105 273 F CA 1.501 59.465 58.000 -0.060 0.000 1.239 273 F CB -0.238 38.716 39.000 -0.078 0.000 0.991 273 F HN -0.020 nan 8.300 nan 0.000 0.474 274 L N -0.019 121.060 121.223 -0.240 0.000 2.056 274 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 274 L C 2.727 179.434 176.870 -0.271 0.000 1.078 274 L CA 1.144 55.688 54.840 -0.493 0.000 0.749 274 L CB -1.199 40.241 42.059 -1.032 0.000 0.901 274 L HN 0.215 nan 8.230 nan 0.000 0.433 275 A N -0.839 121.953 122.820 -0.047 0.000 2.172 275 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 275 A C 1.530 179.129 177.584 0.026 0.000 1.154 275 A CA 1.438 53.555 52.037 0.133 0.000 0.701 275 A CB -0.336 18.794 19.000 0.216 0.000 0.789 275 A HN 0.341 nan 8.150 nan 0.000 0.465 276 D N -1.498 118.860 120.400 -0.070 0.000 2.349 276 D HA 0.278 4.918 4.640 -0.001 0.000 0.214 276 D C 1.340 177.562 176.300 -0.131 0.000 1.063 276 D CA 1.033 54.990 54.000 -0.071 0.000 0.847 276 D CB 0.366 41.135 40.800 -0.051 0.000 0.933 276 D HN 0.543 nan 8.370 nan 0.000 0.513 277 G N -0.042 108.644 108.800 -0.190 0.000 2.176 277 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.232 277 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.232 277 G C 0.883 175.592 174.900 -0.318 0.000 0.986 277 G CA 0.112 45.099 45.100 -0.189 0.000 0.643 277 G HN 0.816 nan 8.290 nan 0.000 0.522 278 G N -1.327 107.084 108.800 -0.649 0.000 2.481 278 G HA2 0.012 3.972 3.960 -0.001 0.000 0.230 278 G HA3 0.012 3.972 3.960 -0.001 0.000 0.230 278 G C 0.534 175.111 174.900 -0.539 0.000 1.210 278 G CA 0.249 44.756 45.100 -0.989 0.000 0.936 278 G HN 1.576 nan 8.290 nan 0.000 0.583 279 C N 1.106 120.367 119.300 -0.066 0.000 2.662 279 C HA 0.606 5.065 4.460 -0.001 0.000 0.420 279 C C 1.199 176.240 174.990 0.086 0.000 1.314 279 C CA 0.439 59.560 59.018 0.172 0.000 1.963 279 C CB 0.298 28.153 27.740 0.193 0.000 2.686 279 C HN 0.771 nan 8.230 nan 0.000 0.609 280 S N 1.243 117.029 115.700 0.144 0.000 2.565 280 S HA 0.557 5.027 4.470 -0.001 0.000 0.290 280 S C 0.458 175.091 174.600 0.054 0.000 1.150 280 S CA -0.381 57.864 58.200 0.076 0.000 1.058 280 S CB 1.398 64.643 63.200 0.075 0.000 1.032 280 S HN 1.054 nan 8.310 nan 0.000 0.510 281 G N 0.638 109.448 108.800 0.018 0.000 2.298 281 G HA2 0.408 4.368 3.960 -0.001 0.000 0.263 281 G HA3 0.408 4.368 3.960 -0.001 0.000 0.263 281 G C 1.055 175.951 174.900 -0.007 0.000 1.229 281 G CA 0.028 45.132 45.100 0.006 0.000 0.976 281 G HN 1.383 nan 8.290 nan 0.000 0.459 282 G N 1.221 110.022 108.800 0.002 0.000 2.321 282 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.287 282 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.287 282 G C 1.195 176.058 174.900 -0.063 0.000 1.018 282 G CA 0.803 45.895 45.100 -0.013 0.000 0.855 282 G HN 1.601 nan 8.290 nan 0.000 0.507 283 A N -1.472 121.300 122.820 -0.080 0.000 1.975 283 A HA 0.557 4.877 4.320 -0.001 0.000 0.215 283 A C 0.727 177.950 177.584 -0.602 0.000 1.170 283 A CA 1.284 53.131 52.037 -0.318 0.000 0.656 283 A CB 0.228 19.080 19.000 -0.246 0.000 0.821 283 A HN 0.830 nan 8.150 nan 0.000 0.449 284 Y N -2.017 118.289 120.300 0.009 0.000 2.562 284 Y HA 0.388 4.938 4.550 -0.001 0.000 0.345 284 Y C 0.132 176.032 175.900 -0.001 0.000 1.045 284 Y CA -1.134 56.963 58.100 -0.004 0.000 1.028 284 Y CB 1.414 39.856 38.460 -0.029 0.000 1.297 284 Y HN 0.018 nan 8.280 nan 0.000 0.463 285 D N 0.955 121.452 120.400 0.162 0.000 2.262 285 D HA 0.189 4.828 4.640 -0.001 0.000 0.212 285 D C 0.008 176.287 176.300 -0.034 0.000 0.964 285 D CA 1.328 55.380 54.000 0.088 0.000 0.875 285 D CB 0.872 41.781 40.800 0.183 0.000 0.996 285 D HN 0.348 nan 8.370 nan 0.000 0.497 286 I N 1.111 121.632 120.570 -0.082 0.000 2.545 286 I HA 0.344 4.514 4.170 -0.001 0.000 0.292 286 I C -0.646 175.349 176.117 -0.205 0.000 1.040 286 I CA -0.660 60.498 61.300 -0.236 0.000 1.068 286 I CB 2.921 40.623 38.000 -0.498 0.000 1.251 286 I HN -0.335 nan 8.210 nan 0.000 0.424 287 I N 6.451 126.893 120.570 -0.214 0.000 2.418 287 I HA 0.435 4.604 4.170 -0.001 0.000 0.287 287 I C -0.595 175.375 176.117 -0.244 0.000 1.008 287 I CA -0.484 60.660 61.300 -0.260 0.000 1.104 287 I CB 2.022 39.897 38.000 -0.208 0.000 1.264 287 I HN 0.377 nan 8.210 nan 0.000 0.438 288 I N 5.692 126.104 120.570 -0.264 0.000 2.328 288 I HA 0.224 4.393 4.170 -0.001 0.000 0.287 288 I C -0.272 175.737 176.117 -0.180 0.000 1.012 288 I CA -0.376 60.809 61.300 -0.192 0.000 1.195 288 I CB 1.242 39.148 38.000 -0.157 0.000 1.350 288 I HN 0.580 nan 8.210 nan 0.000 0.464 289 C N 5.267 124.506 119.300 -0.102 0.000 2.218 289 C HA 0.151 4.610 4.460 -0.001 0.000 0.353 289 C C 0.681 175.716 174.990 0.075 0.000 1.070 289 C CA -0.507 58.519 59.018 0.013 0.000 1.497 289 C CB -1.440 26.340 27.740 0.065 0.000 1.951 289 C HN 0.580 nan 8.230 nan 0.000 0.493 290 D N 2.178 122.603 120.400 0.042 0.000 2.357 290 D HA 0.067 4.707 4.640 -0.001 0.000 0.242 290 D C 0.738 177.144 176.300 0.177 0.000 1.153 290 D CA 0.578 54.631 54.000 0.088 0.000 0.918 290 D CB 0.676 41.503 40.800 0.046 0.000 1.181 290 D HN 0.572 nan 8.370 nan 0.000 0.435 291 E N 0.788 121.089 120.200 0.169 0.000 2.328 291 E HA -0.226 4.124 4.350 -0.001 0.000 0.233 291 E C 1.032 177.560 176.600 -0.121 0.000 1.219 291 E CA 0.524 56.988 56.400 0.106 0.000 0.717 291 E CB -2.635 27.113 29.700 0.080 0.000 1.210 291 E HN 0.540 nan 8.360 nan 0.000 0.381 292 C N -0.589 118.742 119.300 0.051 0.000 2.493 292 C HA 0.048 4.507 4.460 -0.001 0.000 0.318 292 C C 1.844 176.837 174.990 0.006 0.000 1.411 292 C CA 0.243 59.271 59.018 0.017 0.000 1.589 292 C CB -1.541 26.249 27.740 0.084 0.000 1.595 292 C HN 0.571 nan 8.230 nan 0.000 0.600 293 H N -1.479 117.623 119.070 0.054 0.000 2.595 293 H HA 0.188 4.744 4.556 -0.001 0.000 0.265 293 H C 0.558 175.890 175.328 0.006 0.000 0.953 293 H CA 0.153 56.222 56.048 0.035 0.000 1.197 293 H CB -0.626 29.147 29.762 0.018 0.000 1.438 293 H HN 0.396 nan 8.280 nan 0.000 0.531 294 S N 2.433 117.799 115.700 -0.557 0.000 2.525 294 S HA 0.046 4.516 4.470 -0.001 0.000 0.285 294 S C 0.968 175.410 174.600 -0.264 0.000 1.283 294 S CA 0.518 58.511 58.200 -0.346 0.000 1.072 294 S CB 0.640 63.636 63.200 -0.340 0.000 0.867 294 S HN 0.652 nan 8.310 nan 0.000 0.492 295 T N -0.804 113.608 114.554 -0.237 0.000 3.258 295 T HA 0.139 4.489 4.350 -0.001 0.000 0.263 295 T C -0.033 174.431 174.700 -0.393 0.000 0.983 295 T CA -0.859 61.004 62.100 -0.396 0.000 0.907 295 T CB -0.482 68.176 68.868 -0.350 0.000 1.096 295 T HN 0.681 nan 8.240 nan 0.000 0.556 296 D N 1.001 121.213 120.400 -0.313 0.000 2.225 296 D HA 0.144 4.783 4.640 -0.001 0.000 0.249 296 D C 1.339 177.443 176.300 -0.327 0.000 1.052 296 D CA -0.214 53.624 54.000 -0.269 0.000 0.909 296 D CB 1.900 42.586 40.800 -0.190 0.000 1.186 296 D HN 0.225 nan 8.370 nan 0.000 0.431 297 S N 2.105 117.629 115.700 -0.294 0.000 2.372 297 S HA -0.278 4.191 4.470 -0.001 0.000 0.227 297 S C 1.763 176.212 174.600 -0.252 0.000 1.044 297 S CA 1.873 59.899 58.200 -0.291 0.000 1.050 297 S CB -1.093 61.960 63.200 -0.245 0.000 0.901 297 S HN 0.639 nan 8.310 nan 0.000 0.447 298 T N 1.846 116.293 114.554 -0.178 0.000 2.746 298 T HA -0.077 4.273 4.350 -0.001 0.000 0.267 298 T C 2.011 176.549 174.700 -0.270 0.000 1.039 298 T CA 1.951 63.978 62.100 -0.121 0.000 1.142 298 T CB -0.980 67.871 68.868 -0.028 0.000 0.866 298 T HN 0.638 nan 8.240 nan 0.000 0.444 299 T N 2.389 116.706 114.554 -0.394 0.000 2.777 299 T HA -0.011 4.338 4.350 -0.001 0.000 0.266 299 T C 1.946 176.256 174.700 -0.650 0.000 1.040 299 T CA 0.691 62.330 62.100 -0.768 0.000 1.141 299 T CB -0.237 68.258 68.868 -0.620 0.000 0.868 299 T HN 0.188 nan 8.240 nan 0.000 0.444 300 I N 1.128 121.380 120.570 -0.530 0.000 2.142 300 I HA -0.084 4.085 4.170 -0.001 0.000 0.240 300 I C 2.395 178.250 176.117 -0.436 0.000 1.078 300 I CA 1.181 62.098 61.300 -0.639 0.000 1.343 300 I CB -1.400 36.103 38.000 -0.830 0.000 1.046 300 I HN 0.245 nan 8.210 nan 0.000 0.405 301 L N 0.489 121.505 121.223 -0.345 0.000 2.042 301 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 301 L C 2.545 179.335 176.870 -0.134 0.000 1.076 301 L CA 1.645 56.349 54.840 -0.227 0.000 0.749 301 L CB -0.746 41.195 42.059 -0.197 0.000 0.893 301 L HN 0.308 nan 8.230 nan 0.000 0.432 302 G N -0.109 108.599 108.800 -0.154 0.000 2.414 302 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.215 302 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.215 302 G C 1.512 176.465 174.900 0.088 0.000 1.188 302 G CA 0.708 45.844 45.100 0.060 0.000 0.783 302 G HN 0.319 nan 8.290 nan 0.000 0.537 303 I N 1.383 121.911 120.570 -0.069 0.000 2.286 303 I HA -0.103 4.067 4.170 -0.001 0.000 0.248 303 I C 3.042 179.240 176.117 0.136 0.000 1.115 303 I CA 0.938 62.275 61.300 0.062 0.000 1.392 303 I CB -0.462 37.584 38.000 0.077 0.000 1.065 303 I HN 0.270 nan 8.210 nan 0.000 0.418 304 G N 0.391 109.281 108.800 0.150 0.000 2.418 304 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 304 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 304 G C 1.643 176.605 174.900 0.105 0.000 1.158 304 G CA 1.330 46.523 45.100 0.155 0.000 0.771 304 G HN 0.266 nan 8.290 nan 0.000 0.545 305 T N 0.938 115.552 114.554 0.100 0.000 2.652 305 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 305 T C 2.546 177.347 174.700 0.168 0.000 1.039 305 T CA 1.418 63.594 62.100 0.125 0.000 1.153 305 T CB -0.387 68.585 68.868 0.173 0.000 0.863 305 T HN 0.053 nan 8.240 nan 0.000 0.428 306 V N 1.619 121.652 119.914 0.197 0.000 2.255 306 V HA -0.142 3.977 4.120 -0.001 0.000 0.247 306 V C 2.436 178.589 176.094 0.097 0.000 1.051 306 V CA 1.609 63.990 62.300 0.134 0.000 1.018 306 V CB -0.729 31.108 31.823 0.022 0.000 0.641 306 V HN 0.458 nan 8.190 nan 0.000 0.445 307 L N 0.091 121.372 121.223 0.096 0.000 2.549 307 L HA -0.163 4.177 4.340 -0.001 0.000 0.230 307 L C 1.923 178.828 176.870 0.059 0.000 1.162 307 L CA 1.527 56.429 54.840 0.103 0.000 0.834 307 L CB -0.458 41.654 42.059 0.089 0.000 0.947 307 L HN 0.438 nan 8.230 nan 0.000 0.452 308 D N -1.310 119.115 120.400 0.042 0.000 2.423 308 D HA -0.057 4.583 4.640 -0.001 0.000 0.208 308 D C 1.873 178.154 176.300 -0.031 0.000 1.068 308 D CA 0.503 54.507 54.000 0.007 0.000 0.860 308 D CB 0.454 41.271 40.800 0.028 0.000 0.992 308 D HN 0.256 nan 8.370 nan 0.000 0.504 309 Q N -0.665 119.126 119.800 -0.015 0.000 2.245 309 Q HA 0.371 4.711 4.340 -0.001 0.000 0.250 309 Q C 1.864 177.827 176.000 -0.063 0.000 0.830 309 Q CA 0.331 56.117 55.803 -0.028 0.000 0.950 309 Q CB 0.736 29.489 28.738 0.026 0.000 1.124 309 Q HN 0.162 nan 8.270 nan 0.000 0.502 310 A N 2.378 125.157 122.820 -0.068 0.000 1.859 310 A HA -0.335 3.985 4.320 -0.001 0.000 0.218 310 A C 1.988 179.434 177.584 -0.230 0.000 1.209 310 A CA 2.151 54.146 52.037 -0.070 0.000 0.639 310 A CB -0.657 18.384 19.000 0.068 0.000 0.835 310 A HN 0.447 nan 8.150 nan 0.000 0.450 311 E N -1.259 118.526 120.200 -0.693 0.000 2.038 311 E HA -0.184 4.166 4.350 -0.001 0.000 0.195 311 E C 2.039 178.476 176.600 -0.272 0.000 1.000 311 E CA 1.816 57.803 56.400 -0.689 0.000 0.803 311 E CB -0.280 28.756 29.700 -1.107 0.000 0.750 311 E HN 0.561 nan 8.360 nan 0.000 0.448 312 T N 0.371 114.789 114.554 -0.226 0.000 2.803 312 T HA -0.138 4.211 4.350 -0.001 0.000 0.269 312 T C 1.671 176.332 174.700 -0.065 0.000 1.052 312 T CA 1.198 63.229 62.100 -0.115 0.000 1.136 312 T CB -0.228 68.586 68.868 -0.090 0.000 0.864 312 T HN 0.337 nan 8.240 nan 0.000 0.467 313 A N 0.201 122.989 122.820 -0.053 0.000 2.206 313 A HA 0.482 4.802 4.320 -0.001 0.000 0.211 313 A C 1.937 179.527 177.584 0.010 0.000 1.158 313 A CA 0.987 53.023 52.037 -0.002 0.000 0.761 313 A CB -0.577 18.447 19.000 0.039 0.000 0.801 313 A HN 0.760 nan 8.150 nan 0.000 0.473 314 G N -2.395 106.402 108.800 -0.005 0.000 2.144 314 G HA2 0.165 4.124 3.960 -0.001 0.000 0.218 314 G HA3 0.165 4.124 3.960 -0.001 0.000 0.218 314 G C 0.285 175.219 174.900 0.056 0.000 0.988 314 G CA 0.147 45.259 45.100 0.020 0.000 0.659 314 G HN 1.491 nan 8.290 nan 0.000 0.522 315 A N -0.282 122.583 122.820 0.076 0.000 2.354 315 A HA 0.798 5.118 4.320 -0.001 0.000 0.269 315 A C 1.160 178.859 177.584 0.191 0.000 1.109 315 A CA 0.349 52.458 52.037 0.120 0.000 0.800 315 A CB 0.495 19.576 19.000 0.135 0.000 1.045 315 A HN 0.365 nan 8.150 nan 0.000 0.489 316 R N -0.048 120.512 120.500 0.100 0.000 2.206 316 R HA 0.222 4.562 4.340 -0.001 0.000 0.198 316 R C -0.655 175.605 176.300 -0.067 0.000 0.986 316 R CA 0.367 56.507 56.100 0.067 0.000 1.029 316 R CB 0.180 30.481 30.300 0.000 0.000 0.966 316 R HN 0.573 nan 8.270 nan 0.000 0.487 317 L N 0.591 121.727 121.223 -0.145 0.000 2.438 317 L HA 0.402 4.742 4.340 -0.001 0.000 0.270 317 L C -1.433 175.289 176.870 -0.247 0.000 0.972 317 L CA -0.675 53.990 54.840 -0.291 0.000 0.831 317 L CB 2.280 44.105 42.059 -0.390 0.000 1.273 317 L HN -0.325 nan 8.230 nan 0.000 0.405 318 V N 5.578 125.324 119.914 -0.280 0.000 2.459 318 V HA 0.620 4.740 4.120 -0.001 0.000 0.295 318 V C -0.530 175.421 176.094 -0.239 0.000 1.029 318 V CA -0.592 61.597 62.300 -0.184 0.000 0.874 318 V CB 1.956 33.742 31.823 -0.063 0.000 0.985 318 V HN 0.529 nan 8.190 nan 0.000 0.438 319 V N 6.434 126.227 119.914 -0.203 0.000 2.448 319 V HA 0.466 4.585 4.120 -0.001 0.000 0.295 319 V C -0.255 175.754 176.094 -0.142 0.000 1.025 319 V CA -0.562 61.628 62.300 -0.182 0.000 0.859 319 V CB 1.831 33.578 31.823 -0.127 0.000 0.988 319 V HN 0.630 nan 8.190 nan 0.000 0.431 320 L N 4.932 126.049 121.223 -0.176 0.000 2.272 320 L HA 0.730 5.070 4.340 -0.001 0.000 0.284 320 L C 0.392 177.285 176.870 0.039 0.000 1.045 320 L CA -0.219 54.570 54.840 -0.085 0.000 0.842 320 L CB 1.056 43.010 42.059 -0.175 0.000 1.224 320 L HN 0.735 nan 8.230 nan 0.000 0.430 321 A N 2.579 125.446 122.820 0.078 0.000 2.324 321 A HA 0.865 5.185 4.320 -0.001 0.000 0.330 321 A C -0.155 177.550 177.584 0.202 0.000 1.165 321 A CA -0.400 51.720 52.037 0.138 0.000 0.813 321 A CB 1.826 20.877 19.000 0.085 0.000 1.197 321 A HN 0.549 nan 8.150 nan 0.000 0.484 322 T N -0.494 114.207 114.554 0.244 0.000 2.831 322 T HA 0.483 4.833 4.350 -0.001 0.000 0.333 322 T C 0.130 174.909 174.700 0.132 0.000 1.684 322 T CA 0.430 62.671 62.100 0.234 0.000 1.049 322 T CB 0.872 69.913 68.868 0.288 0.000 1.518 322 T HN 1.601 nan 8.240 nan 0.000 0.491 323 A N 1.437 124.279 122.820 0.037 0.000 2.267 323 A HA 0.424 4.744 4.320 -0.001 0.000 0.213 323 A C 0.990 178.511 177.584 -0.105 0.000 1.192 323 A CA 1.017 53.043 52.037 -0.017 0.000 0.851 323 A CB -0.098 18.893 19.000 -0.015 0.000 0.881 323 A HN 1.264 nan 8.150 nan 0.000 0.494 324 T N -0.617 113.840 114.554 -0.161 0.000 3.305 324 T HA 0.448 4.798 4.350 -0.001 0.000 0.348 324 T C -3.059 171.552 174.700 -0.147 0.000 1.394 324 T CA -1.863 60.125 62.100 -0.186 0.000 1.549 324 T CB 1.222 69.938 68.868 -0.254 0.000 0.962 324 T HN 0.080 nan 8.240 nan 0.000 0.609 325 P HA 0.184 nan 4.420 nan 0.000 0.269 325 P C -1.886 175.347 177.300 -0.113 0.000 1.215 325 P CA -0.850 62.089 63.100 -0.268 0.000 0.780 325 P CB 0.495 31.799 31.700 -0.661 0.000 0.898 326 P HA -0.216 nan 4.420 nan 0.000 0.214 326 P C 0.982 178.274 177.300 -0.013 0.000 1.099 326 P CA 2.265 65.371 63.100 0.009 0.000 0.976 326 P CB -0.552 31.162 31.700 0.022 0.000 0.774 327 G N -1.086 107.694 108.800 -0.034 0.000 3.515 327 G HA2 0.410 4.370 3.960 -0.001 0.000 0.288 327 G HA3 0.410 4.370 3.960 -0.001 0.000 0.288 327 G C -0.496 174.375 174.900 -0.050 0.000 1.012 327 G CA 0.034 45.115 45.100 -0.032 0.000 1.689 327 G HN 0.359 nan 8.290 nan 0.000 0.572 328 S N -0.254 115.411 115.700 -0.059 0.000 2.548 328 S HA 0.688 5.157 4.470 -0.001 0.000 0.286 328 S C -0.636 173.928 174.600 -0.061 0.000 1.098 328 S CA -0.838 57.321 58.200 -0.070 0.000 0.930 328 S CB 2.403 65.540 63.200 -0.104 0.000 1.070 328 S HN 0.456 nan 8.310 nan 0.000 0.480 329 V N 2.095 121.975 119.914 -0.056 0.000 2.716 329 V HA 0.541 4.661 4.120 -0.001 0.000 0.304 329 V C 0.161 176.218 176.094 -0.062 0.000 1.053 329 V CA -0.296 61.972 62.300 -0.053 0.000 0.984 329 V CB 1.642 33.440 31.823 -0.042 0.000 1.021 329 V HN 1.109 nan 8.190 nan 0.000 0.467 330 T N 5.564 120.077 114.554 -0.068 0.000 2.829 330 T HA 0.313 4.663 4.350 -0.001 0.000 0.293 330 T C -0.214 174.449 174.700 -0.062 0.000 0.970 330 T CA 0.412 62.465 62.100 -0.079 0.000 1.168 330 T CB 0.333 69.142 68.868 -0.097 0.000 0.911 330 T HN 0.970 nan 8.240 nan 0.000 0.535 331 V N 2.627 122.509 119.914 -0.054 0.000 2.667 331 V HA 0.715 4.835 4.120 -0.001 0.000 0.308 331 V C -2.615 173.464 176.094 -0.024 0.000 1.048 331 V CA -2.867 59.410 62.300 -0.039 0.000 0.928 331 V CB 0.898 32.699 31.823 -0.038 0.000 1.004 331 V HN 0.524 nan 8.190 nan 0.000 0.444 332 P HA 0.164 nan 4.420 nan 0.000 0.266 332 P C -0.778 176.536 177.300 0.024 0.000 1.195 332 P CA 0.373 63.479 63.100 0.009 0.000 0.768 332 P CB 0.017 31.720 31.700 0.004 0.000 0.838 333 H N 5.114 124.164 119.070 -0.034 0.000 2.476 333 H HA 0.160 4.715 4.556 -0.001 0.000 0.328 333 H C -1.472 173.852 175.328 -0.007 0.000 1.073 333 H CA -2.102 53.929 56.048 -0.028 0.000 1.229 333 H CB 1.661 31.397 29.762 -0.043 0.000 1.432 333 H HN 0.305 nan 8.280 nan 0.000 0.477 334 P HA -0.126 nan 4.420 nan 0.000 0.218 334 P C 0.190 177.551 177.300 0.102 0.000 1.146 334 P CA 1.211 64.299 63.100 -0.020 0.000 0.813 334 P CB 0.483 32.122 31.700 -0.101 0.000 0.778 335 N N -0.863 118.006 118.700 0.282 0.000 2.280 335 N HA 0.169 4.908 4.740 -0.001 0.000 0.192 335 N C 0.269 175.883 175.510 0.173 0.000 1.109 335 N CA -0.151 53.033 53.050 0.223 0.000 0.855 335 N CB 0.151 38.782 38.487 0.240 0.000 0.974 335 N HN 0.192 nan 8.380 nan 0.000 0.482 336 I N 0.734 121.420 120.570 0.193 0.000 2.382 336 I HA 0.165 4.334 4.170 -0.001 0.000 0.286 336 I C -0.278 175.919 176.117 0.133 0.000 1.002 336 I CA -0.630 60.740 61.300 0.118 0.000 1.135 336 I CB 1.797 39.814 38.000 0.028 0.000 1.288 336 I HN 0.000 nan 8.210 nan 0.000 0.448 337 E N 6.656 126.938 120.200 0.136 0.000 2.229 337 E HA 0.212 4.561 4.350 -0.001 0.000 0.283 337 E C -0.762 175.959 176.600 0.202 0.000 1.030 337 E CA -0.423 56.061 56.400 0.139 0.000 0.836 337 E CB 0.942 30.706 29.700 0.107 0.000 1.068 337 E HN 0.525 nan 8.360 nan 0.000 0.401 338 E N 3.316 123.657 120.200 0.235 0.000 2.055 338 E HA 0.255 4.604 4.350 -0.001 0.000 0.274 338 E C -1.046 175.753 176.600 0.332 0.000 0.949 338 E CA -0.539 56.089 56.400 0.380 0.000 0.775 338 E CB 1.696 31.640 29.700 0.407 0.000 1.097 338 E HN 0.185 nan 8.360 nan 0.000 0.404 339 V N 2.602 122.639 119.914 0.205 0.000 2.378 339 V HA 0.396 4.515 4.120 -0.001 0.000 0.288 339 V C 0.406 176.299 176.094 -0.335 0.000 1.016 339 V CA -0.901 61.403 62.300 0.005 0.000 0.840 339 V CB 1.263 33.068 31.823 -0.030 0.000 0.994 339 V HN 0.759 nan 8.190 nan 0.000 0.431 340 A N 5.707 128.179 122.820 -0.580 0.000 2.425 340 A HA 0.619 4.939 4.320 -0.001 0.000 0.242 340 A C -0.130 177.111 177.584 -0.573 0.000 1.077 340 A CA -0.085 51.250 52.037 -1.170 0.000 0.781 340 A CB 0.201 18.737 19.000 -0.773 0.000 1.020 340 A HN 0.812 nan 8.150 nan 0.000 0.494 341 L N 1.221 122.136 121.223 -0.514 0.000 2.399 341 L HA 0.501 4.840 4.340 -0.001 0.000 0.265 341 L C 1.014 177.785 176.870 -0.165 0.000 1.089 341 L CA -0.203 54.484 54.840 -0.255 0.000 0.802 341 L CB 1.632 43.592 42.059 -0.165 0.000 1.180 341 L HN 0.989 nan 8.230 nan 0.000 0.454 342 S N -1.239 114.402 115.700 -0.098 0.000 2.855 342 S HA 0.299 4.769 4.470 -0.001 0.000 0.308 342 S C 0.650 175.234 174.600 -0.026 0.000 1.077 342 S CA 0.089 58.254 58.200 -0.058 0.000 0.896 342 S CB 1.261 64.429 63.200 -0.053 0.000 1.339 342 S HN 0.603 nan 8.310 nan 0.000 0.602 343 S N -0.698 114.993 115.700 -0.015 0.000 2.558 343 S HA 0.174 4.643 4.470 -0.001 0.000 0.217 343 S C 0.528 175.125 174.600 -0.006 0.000 0.975 343 S CA -0.040 58.159 58.200 -0.002 0.000 0.912 343 S CB -0.710 62.490 63.200 -0.001 0.000 0.776 343 S HN 0.663 nan 8.310 nan 0.000 0.526 344 T N 2.488 117.032 114.554 -0.016 0.000 2.814 344 T HA 0.606 4.956 4.350 -0.001 0.000 0.297 344 T C 0.172 174.858 174.700 -0.023 0.000 0.956 344 T CA 0.601 62.690 62.100 -0.018 0.000 1.123 344 T CB 0.608 69.462 68.868 -0.024 0.000 0.902 344 T HN 0.800 nan 8.240 nan 0.000 0.528 345 G N 2.655 111.444 108.800 -0.017 0.000 2.343 345 G HA2 0.166 4.126 3.960 -0.001 0.000 0.298 345 G HA3 0.166 4.126 3.960 -0.001 0.000 0.298 345 G C 0.193 175.086 174.900 -0.011 0.000 1.644 345 G CA -0.649 44.438 45.100 -0.022 0.000 0.958 345 G HN 0.478 nan 8.290 nan 0.000 0.702 346 E N 0.202 120.394 120.200 -0.014 0.000 2.371 346 E HA 0.054 4.404 4.350 -0.001 0.000 0.194 346 E C 0.873 177.474 176.600 0.003 0.000 1.012 346 E CA 0.500 56.897 56.400 -0.006 0.000 0.860 346 E CB 0.593 30.287 29.700 -0.010 0.000 0.811 346 E HN 0.537 nan 8.360 nan 0.000 0.502 347 I N 3.152 123.724 120.570 0.004 0.000 2.330 347 I HA 0.251 4.421 4.170 -0.001 0.000 0.289 347 I C -2.447 173.712 176.117 0.070 0.000 1.001 347 I CA -2.582 58.733 61.300 0.026 0.000 1.193 347 I CB 1.512 39.514 38.000 0.003 0.000 1.345 347 I HN -0.286 nan 8.210 nan 0.000 0.461 348 P HA 0.127 nan 4.420 nan 0.000 0.271 348 P C -0.969 176.467 177.300 0.226 0.000 1.216 348 P CA 0.064 63.226 63.100 0.103 0.000 0.776 348 P CB 0.350 32.077 31.700 0.045 0.000 0.881 349 F N 4.272 124.239 119.950 0.029 0.000 3.051 349 F HA 0.262 4.788 4.527 -0.001 0.000 0.363 349 F C -0.788 175.134 175.800 0.203 0.000 1.257 349 F CA -0.575 57.496 58.000 0.118 0.000 1.126 349 F CB 0.368 39.445 39.000 0.128 0.000 1.476 349 F HN 0.268 nan 8.300 nan 0.000 0.576 350 Y N 4.208 124.278 120.300 -0.382 0.000 3.054 350 Y HA -0.140 4.410 4.550 -0.001 0.000 0.210 350 Y C 1.459 177.273 175.900 -0.143 0.000 1.212 350 Y CA 1.539 59.445 58.100 -0.322 0.000 1.118 350 Y CB -1.235 36.927 38.460 -0.497 0.000 1.292 350 Y HN 1.108 nan 8.280 nan 0.000 0.533 351 G N -2.188 106.612 108.800 -0.001 0.000 2.284 351 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.230 351 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.230 351 G C 0.661 175.589 174.900 0.047 0.000 1.021 351 G CA 0.492 45.603 45.100 0.019 0.000 0.619 351 G HN 0.403 nan 8.290 nan 0.000 0.510 352 K N 0.340 120.796 120.400 0.094 0.000 2.512 352 K HA 0.970 5.289 4.320 -0.001 0.000 0.272 352 K C 0.275 176.950 176.600 0.126 0.000 1.033 352 K CA 0.335 56.679 56.287 0.095 0.000 1.096 352 K CB 1.023 33.585 32.500 0.103 0.000 1.498 352 K HN 1.147 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 0.690 5.009 4.320 -0.001 0.000 0.295 353 A C -1.425 176.166 177.584 0.012 0.000 1.072 353 A CA -0.651 51.434 52.037 0.079 0.000 0.691 353 A CB 0.805 19.824 19.000 0.033 0.000 1.291 353 A HN 0.451 nan 8.150 nan 0.000 0.404 354 I N 1.729 122.282 120.570 -0.028 0.000 2.362 354 I HA 0.356 4.526 4.170 -0.001 0.000 0.289 354 I C -2.544 173.516 176.117 -0.095 0.000 0.994 354 I CA -2.158 59.070 61.300 -0.121 0.000 1.158 354 I CB 2.244 40.106 38.000 -0.230 0.000 1.315 354 I HN 0.300 nan 8.210 nan 0.000 0.451 355 P HA 0.280 nan 4.420 nan 0.000 0.282 355 P C 0.901 178.145 177.300 -0.093 0.000 1.262 355 P CA -0.182 62.870 63.100 -0.080 0.000 0.773 355 P CB 1.026 32.680 31.700 -0.076 0.000 0.879 356 I N 2.877 123.405 120.570 -0.070 0.000 2.194 356 I HA -0.272 3.897 4.170 -0.001 0.000 0.246 356 I C 2.196 178.267 176.117 -0.077 0.000 1.093 356 I CA 1.563 62.821 61.300 -0.070 0.000 1.355 356 I CB -0.329 37.646 38.000 -0.043 0.000 1.046 356 I HN 0.526 nan 8.210 nan 0.000 0.413 357 E N 0.091 120.254 120.200 -0.062 0.000 2.463 357 E HA -0.231 4.119 4.350 -0.001 0.000 0.201 357 E C 1.730 178.281 176.600 -0.080 0.000 1.045 357 E CA 1.405 57.773 56.400 -0.054 0.000 0.872 357 E CB -0.484 29.194 29.700 -0.037 0.000 0.797 357 E HN 0.318 nan 8.360 nan 0.000 0.538 358 T N 0.860 115.340 114.554 -0.124 0.000 3.067 358 T HA 0.107 4.456 4.350 -0.001 0.000 0.261 358 T C 1.666 176.158 174.700 -0.348 0.000 1.110 358 T CA 0.866 62.859 62.100 -0.179 0.000 1.113 358 T CB -0.136 68.625 68.868 -0.179 0.000 0.917 358 T HN 0.495 nan 8.240 nan 0.000 0.499 359 I N -2.533 117.838 120.570 -0.332 0.000 4.310 359 I HA 0.490 4.660 4.170 -0.001 0.000 0.328 359 I C 0.267 176.312 176.117 -0.119 0.000 1.406 359 I CA -0.598 60.402 61.300 -0.500 0.000 1.174 359 I CB 0.213 37.984 38.000 -0.382 0.000 1.279 359 I HN -0.158 nan 8.210 nan 0.000 0.471 360 K N 3.231 123.596 120.400 -0.058 0.000 2.171 360 K HA 0.523 4.843 4.320 -0.001 0.000 0.274 360 K C 0.184 176.819 176.600 0.059 0.000 1.110 360 K CA 0.628 56.920 56.287 0.009 0.000 0.952 360 K CB -0.186 32.309 32.500 -0.008 0.000 1.309 360 K HN 0.555 nan 8.250 nan 0.000 0.414 361 G N 2.080 110.942 108.800 0.102 0.000 2.911 361 G HA2 0.284 4.244 3.960 -0.001 0.000 0.686 361 G HA3 0.284 4.244 3.960 -0.001 0.000 0.686 361 G C 0.011 175.018 174.900 0.180 0.000 1.136 361 G CA -0.564 44.598 45.100 0.103 0.000 0.764 361 G HN 1.142 nan 8.290 nan 0.000 0.626 362 G N 0.603 109.449 108.800 0.076 0.000 2.631 362 G HA2 0.315 4.275 3.960 -0.001 0.000 0.504 362 G HA3 0.315 4.275 3.960 -0.001 0.000 0.504 362 G C -0.379 174.395 174.900 -0.209 0.000 1.306 362 G CA 0.052 45.128 45.100 -0.041 0.000 0.897 362 G HN 1.329 nan 8.290 nan 0.000 0.520 363 R N 0.604 120.854 120.500 -0.416 0.000 2.338 363 R HA 0.647 4.987 4.340 -0.001 0.000 0.317 363 R C -0.623 175.363 176.300 -0.524 0.000 0.968 363 R CA -0.814 55.118 56.100 -0.279 0.000 0.849 363 R CB 1.354 31.581 30.300 -0.121 0.000 1.128 363 R HN 0.627 nan 8.270 nan 0.000 0.448 364 H N 2.215 121.426 119.070 0.236 0.000 2.851 364 H HA 0.324 4.879 4.556 -0.001 0.000 0.372 364 H C -1.295 173.903 175.328 -0.217 0.000 1.158 364 H CA -0.941 55.140 56.048 0.055 0.000 1.159 364 H CB 2.438 32.185 29.762 -0.025 0.000 1.757 364 H HN 0.221 nan 8.280 nan 0.000 0.546 365 L N 3.184 124.125 121.223 -0.469 0.000 2.325 365 L HA 0.494 4.833 4.340 -0.001 0.000 0.281 365 L C -1.123 175.462 176.870 -0.475 0.000 1.004 365 L CA -0.355 53.997 54.840 -0.813 0.000 0.823 365 L CB 0.800 41.899 42.059 -1.600 0.000 1.236 365 L HN 0.504 nan 8.230 nan 0.000 0.415 366 I N 5.523 125.865 120.570 -0.380 0.000 2.382 366 I HA 0.316 4.486 4.170 -0.001 0.000 0.286 366 I C -0.856 175.165 176.117 -0.160 0.000 1.002 366 I CA -0.347 60.826 61.300 -0.211 0.000 1.135 366 I CB 1.149 39.069 38.000 -0.134 0.000 1.288 366 I HN 0.464 nan 8.210 nan 0.000 0.448 367 F N 5.016 125.020 119.950 0.091 0.000 2.420 367 F HA 0.339 4.865 4.527 -0.001 0.000 0.352 367 F C 0.306 176.217 175.800 0.184 0.000 1.108 367 F CA -0.177 57.895 58.000 0.120 0.000 1.162 367 F CB 0.930 39.985 39.000 0.091 0.000 1.118 367 F HN 0.375 nan 8.300 nan 0.000 0.510 368 C N 3.910 123.430 119.300 0.366 0.000 2.498 368 C HA 0.204 4.664 4.460 -0.001 0.000 0.316 368 C C 1.490 176.635 174.990 0.257 0.000 1.209 368 C CA -0.762 58.456 59.018 0.334 0.000 1.518 368 C CB 0.982 28.924 27.740 0.337 0.000 2.147 368 C HN 0.942 nan 8.230 nan 0.000 0.483 369 H N 1.161 120.314 119.070 0.138 0.000 2.518 369 H HA -0.027 4.528 4.556 -0.001 0.000 0.289 369 H C 0.548 175.914 175.328 0.063 0.000 1.051 369 H CA 1.594 57.695 56.048 0.089 0.000 1.280 369 H CB 0.093 29.904 29.762 0.082 0.000 1.380 369 H HN 0.626 nan 8.280 nan 0.000 0.566 370 S N -0.778 114.565 115.700 -0.595 0.000 2.595 370 S HA 0.374 4.844 4.470 -0.001 0.000 0.281 370 S C 0.552 174.942 174.600 -0.351 0.000 1.117 370 S CA -0.947 56.941 58.200 -0.519 0.000 0.873 370 S CB 2.853 65.633 63.200 -0.700 0.000 1.108 370 S HN 0.199 nan 8.310 nan 0.000 0.477 371 K N 1.105 121.240 120.400 -0.440 0.000 2.097 371 K HA -0.084 4.235 4.320 -0.001 0.000 0.206 371 K C 1.899 178.259 176.600 -0.399 0.000 1.049 371 K CA 1.239 57.105 56.287 -0.701 0.000 0.933 371 K CB -0.237 31.591 32.500 -1.120 0.000 0.717 371 K HN 0.627 nan 8.250 nan 0.000 0.442 372 K N 1.789 122.027 120.400 -0.271 0.000 2.032 372 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 372 K C 1.967 178.516 176.600 -0.085 0.000 1.048 372 K CA 1.547 57.746 56.287 -0.147 0.000 0.927 372 K CB 0.105 32.536 32.500 -0.115 0.000 0.712 372 K HN 0.004 nan 8.250 nan 0.000 0.441 373 K N -0.040 120.313 120.400 -0.078 0.000 2.148 373 K HA -0.107 4.212 4.320 -0.001 0.000 0.204 373 K C 2.221 178.854 176.600 0.055 0.000 1.050 373 K CA 1.208 57.499 56.287 0.007 0.000 0.942 373 K CB -0.138 32.403 32.500 0.068 0.000 0.724 373 K HN 0.276 nan 8.250 nan 0.000 0.446 374 C N 1.544 120.862 119.300 0.031 0.000 2.413 374 C HA -0.134 4.326 4.460 -0.001 0.000 0.276 374 C C 2.182 177.238 174.990 0.110 0.000 1.248 374 C CA 0.839 59.915 59.018 0.097 0.000 1.742 374 C CB -0.685 27.122 27.740 0.111 0.000 2.017 374 C HN 0.488 nan 8.230 nan 0.000 0.481 375 D N 0.441 120.886 120.400 0.075 0.000 2.084 375 D HA -0.100 4.539 4.640 -0.001 0.000 0.196 375 D C 2.107 178.444 176.300 0.062 0.000 0.985 375 D CA 1.209 55.260 54.000 0.086 0.000 0.826 375 D CB -0.531 40.305 40.800 0.061 0.000 0.978 375 D HN 0.626 nan 8.370 nan 0.000 0.456 376 E N 0.662 120.887 120.200 0.042 0.000 2.031 376 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 376 E C 2.367 179.000 176.600 0.055 0.000 0.994 376 E CA 0.313 56.735 56.400 0.037 0.000 0.800 376 E CB -0.162 29.550 29.700 0.020 0.000 0.752 376 E HN 0.189 nan 8.360 nan 0.000 0.447 377 L N 0.805 122.076 121.223 0.080 0.000 1.989 377 L HA -0.235 4.104 4.340 -0.001 0.000 0.211 377 L C 2.529 179.444 176.870 0.074 0.000 1.071 377 L CA 1.430 56.330 54.840 0.100 0.000 0.749 377 L CB -0.386 41.772 42.059 0.165 0.000 0.890 377 L HN 0.158 nan 8.230 nan 0.000 0.431 378 A N -0.305 122.562 122.820 0.077 0.000 1.917 378 A HA -0.276 4.043 4.320 -0.001 0.000 0.219 378 A C 2.400 180.013 177.584 0.048 0.000 1.182 378 A CA 2.072 54.146 52.037 0.063 0.000 0.633 378 A CB -0.913 18.132 19.000 0.075 0.000 0.819 378 A HN 0.608 nan 8.150 nan 0.000 0.448 379 A N -0.237 122.612 122.820 0.048 0.000 1.845 379 A HA -0.161 4.159 4.320 -0.001 0.000 0.215 379 A C 2.068 179.670 177.584 0.031 0.000 1.195 379 A CA 2.451 54.510 52.037 0.036 0.000 0.616 379 A CB -0.555 18.465 19.000 0.034 0.000 0.832 379 A HN 0.457 nan 8.150 nan 0.000 0.443 380 K N 0.097 120.517 120.400 0.033 0.000 2.059 380 K HA -0.148 4.172 4.320 -0.001 0.000 0.212 380 K C 1.749 178.362 176.600 0.022 0.000 1.050 380 K CA 1.961 58.265 56.287 0.028 0.000 0.927 380 K CB -0.671 31.850 32.500 0.036 0.000 0.714 380 K HN 0.502 nan 8.250 nan 0.000 0.447 381 L N -0.379 120.858 121.223 0.025 0.000 2.056 381 L HA -0.120 4.220 4.340 -0.001 0.000 0.207 381 L C 2.374 179.254 176.870 0.017 0.000 1.078 381 L CA 1.338 56.187 54.840 0.016 0.000 0.749 381 L CB -0.520 41.547 42.059 0.014 0.000 0.901 381 L HN 0.142 nan 8.230 nan 0.000 0.433 382 S N 0.199 115.912 115.700 0.022 0.000 2.382 382 S HA -0.111 4.359 4.470 -0.001 0.000 0.228 382 S C 1.659 176.269 174.600 0.016 0.000 1.027 382 S CA 1.204 59.417 58.200 0.021 0.000 0.991 382 S CB -0.442 62.772 63.200 0.023 0.000 0.823 382 S HN 0.580 nan 8.310 nan 0.000 0.469 383 G N 0.018 108.827 108.800 0.016 0.000 3.340 383 G HA2 0.293 4.253 3.960 -0.001 0.000 0.240 383 G HA3 0.293 4.253 3.960 -0.001 0.000 0.240 383 G C 0.461 175.367 174.900 0.010 0.000 1.327 383 G CA 0.070 45.178 45.100 0.013 0.000 1.170 383 G HN 0.334 nan 8.290 nan 0.000 0.520 384 L N -1.496 119.732 121.223 0.009 0.000 3.284 384 L HA 0.395 4.735 4.340 -0.001 0.000 0.294 384 L C 1.629 178.502 176.870 0.006 0.000 1.183 384 L CA 0.940 55.783 54.840 0.006 0.000 1.056 384 L CB 0.587 42.648 42.059 0.003 0.000 1.513 384 L HN 0.326 nan 8.230 nan 0.000 0.601 385 G N 0.074 108.879 108.800 0.009 0.000 2.154 385 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.186 385 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.186 385 G C -0.025 174.883 174.900 0.013 0.000 1.000 385 G CA -0.018 45.088 45.100 0.010 0.000 0.664 385 G HN 0.128 nan 8.290 nan 0.000 0.513 386 L N 0.528 121.760 121.223 0.015 0.000 2.322 386 L HA 0.500 4.840 4.340 -0.001 0.000 0.279 386 L C 0.536 177.422 176.870 0.026 0.000 1.036 386 L CA -1.174 53.678 54.840 0.021 0.000 0.807 386 L CB 1.439 43.509 42.059 0.019 0.000 1.226 386 L HN 0.118 nan 8.230 nan 0.000 0.433 387 N N 2.448 121.167 118.700 0.032 0.000 2.671 387 N HA 0.307 5.046 4.740 -0.001 0.000 0.274 387 N C -0.704 174.830 175.510 0.040 0.000 1.188 387 N CA -0.100 52.969 53.050 0.032 0.000 1.065 387 N CB 0.411 38.916 38.487 0.030 0.000 1.415 387 N HN 0.663 nan 8.380 nan 0.000 0.511 388 A N 2.052 124.893 122.820 0.036 0.000 2.325 388 A HA 0.740 5.060 4.320 -0.001 0.000 0.333 388 A C -0.504 177.105 177.584 0.041 0.000 1.155 388 A CA -0.566 51.495 52.037 0.040 0.000 0.814 388 A CB 1.091 20.112 19.000 0.036 0.000 1.206 388 A HN 0.625 nan 8.150 nan 0.000 0.482 389 V N -1.735 118.208 119.914 0.048 0.000 3.012 389 V HA 0.907 5.026 4.120 -0.001 0.000 0.307 389 V C -0.213 175.921 176.094 0.066 0.000 1.166 389 V CA -0.367 61.963 62.300 0.050 0.000 0.974 389 V CB 1.079 32.928 31.823 0.044 0.000 1.040 389 V HN 1.861 nan 8.190 nan 0.000 0.428 390 A N 3.261 126.124 122.820 0.072 0.000 2.312 390 A HA 0.940 5.260 4.320 -0.001 0.000 0.328 390 A C -1.269 176.354 177.584 0.064 0.000 1.158 390 A CA -0.724 51.381 52.037 0.114 0.000 0.821 390 A CB 1.405 20.515 19.000 0.183 0.000 1.170 390 A HN 1.847 nan 8.150 nan 0.000 0.490 391 Y N 1.511 121.789 120.300 -0.037 0.000 2.441 391 Y HA 0.591 5.140 4.550 -0.001 0.000 0.334 391 Y C -1.420 174.462 175.900 -0.030 0.000 1.061 391 Y CA -0.772 57.212 58.100 -0.192 0.000 1.032 391 Y CB 1.509 39.875 38.460 -0.158 0.000 1.266 391 Y HN 0.902 nan 8.280 nan 0.000 0.441 392 Y N 2.154 121.876 120.300 -0.963 0.000 2.750 392 Y HA 0.461 5.011 4.550 -0.001 0.000 0.335 392 Y C -0.978 174.508 175.900 -0.689 0.000 1.252 392 Y CA -1.858 55.854 58.100 -0.645 0.000 1.064 392 Y CB 0.587 38.886 38.460 -0.268 0.000 1.321 392 Y HN 0.700 nan 8.280 nan 0.000 0.451 393 R N 1.198 121.607 120.500 -0.152 0.000 2.486 393 R HA 0.345 4.685 4.340 -0.001 0.000 0.303 393 R C 0.767 177.009 176.300 -0.096 0.000 0.958 393 R CA 1.993 58.015 56.100 -0.130 0.000 1.077 393 R CB -0.625 29.649 30.300 -0.044 0.000 0.921 393 R HN 1.416 nan 8.270 nan 0.000 0.406 394 G N 3.638 112.340 108.800 -0.163 0.000 2.481 394 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.200 394 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.200 394 G C 0.068 174.854 174.900 -0.190 0.000 1.012 394 G CA -0.153 44.878 45.100 -0.115 0.000 0.676 394 G HN 0.478 nan 8.290 nan 0.000 0.488 395 L N 0.856 121.847 121.223 -0.387 0.000 2.469 395 L HA 0.646 4.985 4.340 -0.001 0.000 0.253 395 L C 0.152 176.938 176.870 -0.140 0.000 1.143 395 L CA -0.641 53.997 54.840 -0.337 0.000 0.804 395 L CB 0.655 42.374 42.059 -0.566 0.000 1.214 395 L HN 0.199 nan 8.230 nan 0.000 0.476 396 D N -1.227 119.155 120.400 -0.030 0.000 2.232 396 D HA 0.208 4.847 4.640 -0.001 0.000 0.242 396 D C 0.754 177.135 176.300 0.135 0.000 1.093 396 D CA -0.465 53.567 54.000 0.053 0.000 0.845 396 D CB 1.780 42.589 40.800 0.015 0.000 1.124 396 D HN 0.219 nan 8.370 nan 0.000 0.467 397 V N 2.774 122.769 119.914 0.136 0.000 2.794 397 V HA -0.231 3.888 4.120 -0.001 0.000 0.260 397 V C 2.007 178.063 176.094 -0.064 0.000 1.103 397 V CA 1.733 64.015 62.300 -0.031 0.000 1.125 397 V CB -0.572 31.199 31.823 -0.085 0.000 0.702 397 V HN 0.577 nan 8.190 nan 0.000 0.494 398 S N 0.451 116.144 115.700 -0.010 0.000 2.447 398 S HA -0.129 4.340 4.470 -0.001 0.000 0.233 398 S C 2.051 176.644 174.600 -0.012 0.000 1.006 398 S CA 1.346 59.538 58.200 -0.013 0.000 0.957 398 S CB -0.194 63.005 63.200 -0.002 0.000 0.773 398 S HN 0.712 nan 8.310 nan 0.000 0.507 399 V N 0.003 119.917 119.914 0.001 0.000 2.867 399 V HA 0.075 4.194 4.120 -0.001 0.000 0.260 399 V C 0.697 176.788 176.094 -0.005 0.000 1.099 399 V CA 1.017 63.322 62.300 0.008 0.000 1.122 399 V CB -0.940 30.905 31.823 0.036 0.000 0.708 399 V HN 0.408 nan 8.190 nan 0.000 0.490 400 I N 4.052 124.598 120.570 -0.041 0.000 2.291 400 I HA 0.333 4.502 4.170 -0.001 0.000 0.292 400 I C -1.896 174.210 176.117 -0.020 0.000 1.064 400 I CA -1.902 59.379 61.300 -0.032 0.000 1.269 400 I CB 1.046 38.998 38.000 -0.079 0.000 1.418 400 I HN 0.179 nan 8.210 nan 0.000 0.485 401 P HA 0.041 nan 4.420 nan 0.000 0.266 401 P C 0.553 177.827 177.300 -0.044 0.000 1.195 401 P CA -0.025 63.062 63.100 -0.021 0.000 0.768 401 P CB 0.943 32.635 31.700 -0.013 0.000 0.838 402 T N 0.255 114.780 114.554 -0.048 0.000 2.915 402 T HA -0.013 4.336 4.350 -0.001 0.000 0.269 402 T C 1.038 175.684 174.700 -0.089 0.000 1.071 402 T CA 1.399 63.457 62.100 -0.070 0.000 1.132 402 T CB -0.161 68.677 68.868 -0.052 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 5.152 4.470 -0.001 0.000 0.275 403 S C -0.195 174.376 174.600 -0.048 0.000 1.175 403 S CA -0.390 57.769 58.200 -0.069 0.000 0.818 403 S CB 1.622 64.788 63.200 -0.057 0.000 1.157 403 S HN 0.866 nan 8.310 nan 0.000 0.482 404 G N 0.475 109.248 108.800 -0.045 0.000 2.699 404 G HA2 0.107 4.066 3.960 -0.001 0.000 0.686 404 G HA3 0.107 4.066 3.960 -0.001 0.000 0.686 404 G C -1.446 173.440 174.900 -0.025 0.000 1.301 404 G CA -0.546 44.538 45.100 -0.027 0.000 0.816 404 G HN 0.901 nan 8.290 nan 0.000 0.595 405 D N -0.677 119.718 120.400 -0.009 0.000 2.455 405 D HA 0.452 5.092 4.640 -0.001 0.000 0.241 405 D C 0.554 176.867 176.300 0.022 0.000 1.138 405 D CA 1.076 55.079 54.000 0.005 0.000 0.877 405 D CB 1.723 42.539 40.800 0.026 0.000 1.187 405 D HN 1.147 nan 8.370 nan 0.000 0.451 406 V N 2.434 122.373 119.914 0.042 0.000 3.177 406 V HA 0.431 4.550 4.120 -0.001 0.000 0.287 406 V C -1.681 174.484 176.094 0.118 0.000 1.465 406 V CA -0.716 61.627 62.300 0.071 0.000 1.020 406 V CB 2.041 33.903 31.823 0.065 0.000 1.152 406 V HN 0.440 nan 8.190 nan 0.000 0.448 407 I N 5.451 126.085 120.570 0.107 0.000 2.439 407 I HA 0.495 4.665 4.170 -0.001 0.000 0.283 407 I C -0.687 175.466 176.117 0.060 0.000 1.023 407 I CA -0.839 60.521 61.300 0.100 0.000 1.100 407 I CB 1.938 39.982 38.000 0.073 0.000 1.238 407 I HN 0.347 nan 8.210 nan 0.000 0.445 408 V N 7.114 127.049 119.914 0.034 0.000 2.407 408 V HA 0.342 4.461 4.120 -0.001 0.000 0.278 408 V C 0.066 176.111 176.094 -0.081 0.000 1.037 408 V CA -0.650 61.650 62.300 0.001 0.000 0.900 408 V CB 1.794 33.636 31.823 0.032 0.000 0.983 408 V HN 0.385 nan 8.190 nan 0.000 0.459 409 V N 4.710 124.620 119.914 -0.007 0.000 2.328 409 V HA 0.861 4.980 4.120 -0.001 0.000 0.278 409 V C 0.342 176.473 176.094 0.062 0.000 1.021 409 V CA -0.134 62.173 62.300 0.012 0.000 0.838 409 V CB 0.906 32.777 31.823 0.081 0.000 0.999 409 V HN 1.034 nan 8.190 nan 0.000 0.447 410 A N 3.779 126.598 122.820 -0.001 0.000 2.530 410 A HA 0.976 5.296 4.320 -0.001 0.000 0.288 410 A C 0.094 177.790 177.584 0.186 0.000 1.172 410 A CA -0.139 51.965 52.037 0.111 0.000 0.733 410 A CB 1.927 20.983 19.000 0.095 0.000 1.320 410 A HN 0.772 nan 8.150 nan 0.000 0.419 411 T N -2.273 112.428 114.554 0.244 0.000 2.902 411 T HA 0.365 4.714 4.350 -0.001 0.000 0.287 411 T C 0.038 174.957 174.700 0.364 0.000 1.048 411 T CA 0.042 62.295 62.100 0.254 0.000 0.941 411 T CB 0.217 69.155 68.868 0.117 0.000 1.432 411 T HN 0.366 nan 8.240 nan 0.000 0.586 412 D N 0.219 120.763 120.400 0.239 0.000 2.407 412 D HA 0.083 4.723 4.640 -0.001 0.000 0.234 412 D C 1.940 178.363 176.300 0.205 0.000 1.029 412 D CA 0.590 54.707 54.000 0.195 0.000 0.937 412 D CB -0.521 40.320 40.800 0.068 0.000 0.882 412 D HN 0.658 nan 8.370 nan 0.000 0.531 413 A N -0.079 122.874 122.820 0.222 0.000 2.015 413 A HA -0.068 4.252 4.320 -0.001 0.000 0.219 413 A C 1.855 179.579 177.584 0.233 0.000 1.163 413 A CA 0.656 52.818 52.037 0.207 0.000 0.646 413 A CB -0.124 18.997 19.000 0.201 0.000 0.806 413 A HN 0.279 nan 8.150 nan 0.000 0.448 414 L N -0.876 120.516 121.223 0.282 0.000 3.017 414 L HA 0.276 4.616 4.340 -0.001 0.000 0.255 414 L C 1.795 178.935 176.870 0.449 0.000 1.247 414 L CA -0.104 54.858 54.840 0.204 0.000 1.038 414 L CB 0.105 42.166 42.059 0.005 0.000 1.380 414 L HN 0.513 nan 8.230 nan 0.000 0.548 415 M N -0.081 119.740 119.600 0.368 0.000 2.193 415 M HA -0.005 4.474 4.480 -0.001 0.000 0.265 415 M C 0.908 177.332 176.300 0.206 0.000 1.071 415 M CA 1.296 56.734 55.300 0.230 0.000 1.140 415 M CB 0.402 33.028 32.600 0.042 0.000 1.369 415 M HN 0.316 nan 8.290 nan 0.000 0.423 416 T N -3.562 111.122 114.554 0.217 0.000 2.908 416 T HA 0.627 4.977 4.350 -0.001 0.000 0.290 416 T C 0.786 175.623 174.700 0.229 0.000 1.034 416 T CA -0.168 62.070 62.100 0.230 0.000 1.010 416 T CB 1.801 70.834 68.868 0.275 0.000 1.068 416 T HN 0.526 nan 8.240 nan 0.000 0.481 417 G N 1.534 110.467 108.800 0.222 0.000 2.562 417 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.241 417 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.241 417 G C 0.030 175.005 174.900 0.126 0.000 1.120 417 G CA 0.389 45.614 45.100 0.209 0.000 0.673 417 G HN 1.063 nan 8.290 nan 0.000 0.519 418 F N 3.123 123.062 119.950 -0.018 0.000 2.518 418 F HA 0.532 5.058 4.527 -0.001 0.000 0.359 418 F C 0.456 176.225 175.800 -0.052 0.000 1.118 418 F CA 0.896 58.844 58.000 -0.086 0.000 1.287 418 F CB 1.042 40.024 39.000 -0.030 0.000 1.132 418 F HN 0.032 nan 8.300 nan 0.000 0.587 419 T N 4.974 118.862 114.554 -1.109 0.000 2.815 419 T HA 0.445 4.795 4.350 -0.001 0.000 0.289 419 T C 0.549 174.383 174.700 -1.443 0.000 1.000 419 T CA -0.190 61.373 62.100 -0.894 0.000 0.958 419 T CB 1.208 69.709 68.868 -0.612 0.000 0.944 419 T HN 0.803 nan 8.240 nan 0.000 0.442 420 G N 1.483 109.609 108.800 -1.123 0.000 3.519 420 G HA2 0.303 4.263 3.960 -0.001 0.000 0.269 420 G HA3 0.303 4.263 3.960 -0.001 0.000 0.269 420 G C 0.222 174.417 174.900 -1.174 0.000 1.028 420 G CA -0.425 43.944 45.100 -1.218 0.000 0.809 420 G HN 0.768 nan 8.290 nan 0.000 0.521 421 D N -0.597 119.366 120.400 -0.728 0.000 2.699 421 D HA -0.192 4.448 4.640 -0.001 0.000 0.239 421 D C -0.541 175.504 176.300 -0.426 0.000 1.136 421 D CA 0.356 54.085 54.000 -0.453 0.000 0.668 421 D CB -1.766 38.821 40.800 -0.356 0.000 1.060 421 D HN 0.170 nan 8.370 nan 0.000 0.429 422 F N 0.340 120.228 119.950 -0.102 0.000 2.396 422 F HA 0.299 4.826 4.527 -0.001 0.000 0.343 422 F C 1.901 177.648 175.800 -0.089 0.000 1.104 422 F CA -0.759 57.182 58.000 -0.099 0.000 1.161 422 F CB 0.804 39.779 39.000 -0.041 0.000 1.146 422 F HN -0.114 nan 8.300 nan 0.000 0.522 423 D N 0.257 120.683 120.400 0.043 0.000 2.234 423 D HA -0.035 4.604 4.640 -0.001 0.000 0.205 423 D C 0.705 177.092 176.300 0.145 0.000 0.962 423 D CA 0.964 54.985 54.000 0.035 0.000 0.855 423 D CB 0.297 41.072 40.800 -0.041 0.000 0.951 423 D HN 0.449 nan 8.370 nan 0.000 0.500 424 S N -0.975 114.858 115.700 0.221 0.000 2.625 424 S HA 0.572 5.041 4.470 -0.001 0.000 0.271 424 S C -1.162 173.541 174.600 0.172 0.000 1.161 424 S CA -0.812 57.534 58.200 0.242 0.000 0.820 424 S CB 2.376 65.750 63.200 0.290 0.000 1.137 424 S HN -0.180 nan 8.310 nan 0.000 0.470 425 V N 1.460 121.466 119.914 0.154 0.000 2.760 425 V HA 0.579 4.699 4.120 -0.001 0.000 0.309 425 V C -1.062 175.073 176.094 0.068 0.000 1.077 425 V CA -0.611 61.764 62.300 0.125 0.000 0.910 425 V CB 1.725 33.741 31.823 0.322 0.000 1.008 425 V HN 0.908 nan 8.190 nan 0.000 0.424 426 I N 3.467 124.034 120.570 -0.005 0.000 2.418 426 I HA 0.453 4.623 4.170 -0.001 0.000 0.287 426 I C -1.203 174.974 176.117 0.100 0.000 1.008 426 I CA -0.322 60.919 61.300 -0.098 0.000 1.104 426 I CB 1.917 39.745 38.000 -0.286 0.000 1.264 426 I HN 0.529 nan 8.210 nan 0.000 0.438 427 D N 4.979 125.450 120.400 0.118 0.000 2.308 427 D HA 0.235 4.875 4.640 -0.001 0.000 0.242 427 D C 0.795 177.220 176.300 0.208 0.000 1.059 427 D CA -0.675 53.481 54.000 0.260 0.000 0.830 427 D CB 1.776 42.754 40.800 0.296 0.000 1.161 427 D HN 0.686 nan 8.370 nan 0.000 0.494 428 C N 2.403 121.749 119.300 0.077 0.000 2.472 428 C HA 0.173 4.632 4.460 -0.001 0.000 0.278 428 C C 1.126 175.935 174.990 -0.302 0.000 1.447 428 C CA 0.074 58.825 59.018 -0.445 0.000 1.773 428 C CB -1.690 25.228 27.740 -1.370 0.000 1.793 428 C HN 0.871 nan 8.230 nan 0.000 0.544 429 N N 0.540 119.180 118.700 -0.100 0.000 2.863 429 N HA -0.178 4.562 4.740 -0.001 0.000 0.245 429 N C 0.052 175.508 175.510 -0.089 0.000 1.001 429 N CA 1.133 54.153 53.050 -0.050 0.000 0.901 429 N CB -1.636 36.857 38.487 0.011 0.000 1.124 429 N HN 0.911 nan 8.380 nan 0.000 0.582 430 T N -2.186 112.277 114.554 -0.152 0.000 2.932 430 T HA 0.794 5.143 4.350 -0.001 0.000 0.289 430 T C 0.159 174.845 174.700 -0.022 0.000 1.039 430 T CA -0.273 61.765 62.100 -0.103 0.000 1.024 430 T CB 2.407 71.174 68.868 -0.167 0.000 1.090 430 T HN 0.439 nan 8.240 nan 0.000 0.496 431 C N 0.260 119.572 119.300 0.020 0.000 3.241 431 C HA 0.858 5.318 4.460 -0.001 0.000 0.312 431 C C -0.651 174.394 174.990 0.092 0.000 1.350 431 C CA -0.893 58.163 59.018 0.064 0.000 1.415 431 C CB 0.769 28.521 27.740 0.019 0.000 1.770 431 C HN 0.873 nan 8.230 nan 0.000 0.466 432 V N 1.964 121.937 119.914 0.099 0.000 2.407 432 V HA 0.721 4.840 4.120 -0.001 0.000 0.278 432 V C 0.542 176.670 176.094 0.058 0.000 1.037 432 V CA 0.504 62.860 62.300 0.092 0.000 0.900 432 V CB 1.241 33.112 31.823 0.080 0.000 0.983 432 V HN 1.152 nan 8.190 nan 0.000 0.459 433 T N 4.042 118.632 114.554 0.061 0.000 2.864 433 T HA 0.578 4.928 4.350 -0.001 0.000 0.289 433 T C -1.132 173.613 174.700 0.075 0.000 1.082 433 T CA -0.465 61.670 62.100 0.058 0.000 1.009 433 T CB 2.117 71.019 68.868 0.056 0.000 1.234 433 T HN 0.720 nan 8.240 nan 0.000 0.526 434 Q N 0.661 120.516 119.800 0.090 0.000 2.394 434 Q HA 0.665 5.005 4.340 -0.001 0.000 0.273 434 Q C -1.301 174.765 176.000 0.110 0.000 1.089 434 Q CA -0.798 55.078 55.803 0.121 0.000 0.812 434 Q CB 2.499 31.356 28.738 0.198 0.000 1.353 434 Q HN 0.684 nan 8.270 nan 0.000 0.438 435 T N 0.215 114.823 114.554 0.089 0.000 2.903 435 T HA 0.504 4.853 4.350 -0.001 0.000 0.299 435 T C -1.485 173.234 174.700 0.032 0.000 1.093 435 T CA -0.599 61.540 62.100 0.065 0.000 1.002 435 T CB 1.857 70.753 68.868 0.047 0.000 1.127 435 T HN 0.341 nan 8.240 nan 0.000 0.488 436 V N 1.571 121.482 119.914 -0.006 0.000 2.495 436 V HA 0.683 4.803 4.120 -0.001 0.000 0.298 436 V C -1.527 174.411 176.094 -0.261 0.000 1.031 436 V CA -0.607 61.630 62.300 -0.106 0.000 0.871 436 V CB 1.755 33.518 31.823 -0.101 0.000 0.988 436 V HN 0.964 nan 8.190 nan 0.000 0.432 437 D N 4.803 125.065 120.400 -0.230 0.000 2.492 437 D HA 0.413 5.053 4.640 -0.001 0.000 0.248 437 D C -0.822 175.357 176.300 -0.202 0.000 1.101 437 D CA -0.327 53.551 54.000 -0.203 0.000 0.840 437 D CB 1.120 41.898 40.800 -0.037 0.000 1.209 437 D HN 0.370 nan 8.370 nan 0.000 0.524 438 F N 2.549 122.557 119.950 0.096 0.000 2.626 438 F HA 0.150 4.677 4.527 -0.001 0.000 0.353 438 F C 1.706 177.532 175.800 0.043 0.000 1.230 438 F CA -0.418 57.620 58.000 0.064 0.000 1.298 438 F CB -0.094 38.858 39.000 -0.079 0.000 1.670 438 F HN 0.312 nan 8.300 nan 0.000 0.633 439 S N -0.370 115.427 115.700 0.162 0.000 2.603 439 S HA 0.023 4.492 4.470 -0.001 0.000 0.220 439 S C 0.909 175.559 174.600 0.083 0.000 0.967 439 S CA -0.224 58.035 58.200 0.098 0.000 0.920 439 S CB -0.671 62.567 63.200 0.063 0.000 0.773 439 S HN 0.579 nan 8.310 nan 0.000 0.529 440 L N 2.248 123.537 121.223 0.109 0.000 3.954 440 L HA -0.187 4.152 4.340 -0.001 0.000 0.462 440 L C -0.629 176.263 176.870 0.036 0.000 1.195 440 L CA 0.776 55.658 54.840 0.070 0.000 0.739 440 L CB -1.555 40.532 42.059 0.046 0.000 1.599 440 L HN 0.584 nan 8.230 nan 0.000 0.838 441 D N -1.517 118.899 120.400 0.027 0.000 2.945 441 D HA 0.234 4.873 4.640 -0.001 0.000 0.340 441 D C -1.599 174.688 176.300 -0.022 0.000 1.240 441 D CA -1.096 52.906 54.000 0.002 0.000 0.749 441 D CB 0.575 41.378 40.800 0.006 0.000 1.217 441 D HN 0.159 nan 8.370 nan 0.000 0.514 442 P HA -0.036 nan 4.420 nan 0.000 0.228 442 P C 0.883 178.192 177.300 0.015 0.000 1.166 442 P CA 0.854 63.945 63.100 -0.015 0.000 0.812 442 P CB 0.858 32.539 31.700 -0.032 0.000 0.857 443 T N -1.858 112.700 114.554 0.006 0.000 2.709 443 T HA 0.372 4.722 4.350 -0.001 0.000 0.174 443 T C 0.586 175.407 174.700 0.202 0.000 0.774 443 T CA -0.217 61.939 62.100 0.093 0.000 1.309 443 T CB -0.580 68.316 68.868 0.047 0.000 2.586 443 T HN 0.045 nan 8.240 nan 0.000 0.401 444 F N 0.450 120.530 119.950 0.217 0.000 2.639 444 F HA 0.885 5.411 4.527 -0.001 0.000 0.339 444 F C -0.935 174.925 175.800 0.100 0.000 1.071 444 F CA -1.123 56.972 58.000 0.158 0.000 0.994 444 F CB 1.434 40.556 39.000 0.204 0.000 1.341 444 F HN 0.289 nan 8.300 nan 0.000 0.498 445 T N 2.034 116.736 114.554 0.246 0.000 2.921 445 T HA 0.542 4.892 4.350 -0.001 0.000 0.297 445 T C -0.834 173.948 174.700 0.135 0.000 1.013 445 T CA -0.377 61.794 62.100 0.118 0.000 0.990 445 T CB 1.296 70.196 68.868 0.054 0.000 1.023 445 T HN 0.541 nan 8.240 nan 0.000 0.447 446 I N 4.062 124.676 120.570 0.075 0.000 2.328 446 I HA 0.319 4.488 4.170 -0.001 0.000 0.287 446 I C 0.230 176.343 176.117 -0.007 0.000 1.012 446 I CA -0.649 60.637 61.300 -0.024 0.000 1.195 446 I CB 1.058 38.888 38.000 -0.284 0.000 1.350 446 I HN 0.654 nan 8.210 nan 0.000 0.464 447 E N 4.563 124.777 120.200 0.023 0.000 2.171 447 E HA 0.494 4.843 4.350 -0.001 0.000 0.271 447 E C -1.073 175.564 176.600 0.062 0.000 0.916 447 E CA -0.832 55.593 56.400 0.040 0.000 0.774 447 E CB 1.790 31.512 29.700 0.036 0.000 1.128 447 E HN 0.280 nan 8.360 nan 0.000 0.403 448 T N 2.513 117.108 114.554 0.068 0.000 2.799 448 T HA 0.426 4.776 4.350 -0.001 0.000 0.286 448 T C -0.216 174.522 174.700 0.063 0.000 0.973 448 T CA -0.489 61.658 62.100 0.078 0.000 1.035 448 T CB 1.140 70.055 68.868 0.079 0.000 0.932 448 T HN 0.655 nan 8.240 nan 0.000 0.469 449 T N -0.416 114.177 114.554 0.064 0.000 2.903 449 T HA 0.594 4.944 4.350 -0.001 0.000 0.299 449 T C -0.491 174.248 174.700 0.065 0.000 1.093 449 T CA -0.883 61.251 62.100 0.057 0.000 1.002 449 T CB 1.620 70.515 68.868 0.046 0.000 1.127 449 T HN 0.309 nan 8.240 nan 0.000 0.488 450 T N 2.214 116.804 114.554 0.061 0.000 2.743 450 T HA 0.647 4.997 4.350 -0.001 0.000 0.292 450 T C 0.296 175.009 174.700 0.022 0.000 0.972 450 T CA -0.493 61.644 62.100 0.062 0.000 0.967 450 T CB 0.548 69.446 68.868 0.049 0.000 0.926 450 T HN 0.958 nan 8.240 nan 0.000 0.459 451 V N 1.983 121.909 119.914 0.020 0.000 3.156 451 V HA 0.813 4.933 4.120 -0.001 0.000 0.311 451 V C -3.089 173.002 176.094 -0.006 0.000 1.208 451 V CA -3.339 58.965 62.300 0.007 0.000 1.063 451 V CB 1.496 33.330 31.823 0.018 0.000 1.098 451 V HN 0.413 nan 8.190 nan 0.000 0.452 452 P HA 0.257 nan 4.420 nan 0.000 0.271 452 P C -0.771 176.521 177.300 -0.013 0.000 1.216 452 P CA -0.115 62.976 63.100 -0.015 0.000 0.771 452 P CB 0.284 31.980 31.700 -0.008 0.000 0.864 453 Q N 2.804 122.590 119.800 -0.024 0.000 2.421 453 Q HA 0.133 4.472 4.340 -0.001 0.000 0.255 453 Q C -0.116 175.869 176.000 -0.025 0.000 1.013 453 Q CA -0.375 55.412 55.803 -0.028 0.000 0.895 453 Q CB 0.455 29.165 28.738 -0.046 0.000 1.271 453 Q HN 0.445 nan 8.270 nan 0.000 0.460 454 D N 1.166 121.552 120.400 -0.022 0.000 2.466 454 D HA 0.219 4.859 4.640 -0.001 0.000 0.262 454 D C 0.547 176.822 176.300 -0.042 0.000 1.177 454 D CA -0.020 53.968 54.000 -0.021 0.000 1.035 454 D CB 0.860 41.659 40.800 -0.001 0.000 1.105 454 D HN 0.641 nan 8.370 nan 0.000 0.551 455 A N 0.418 123.212 122.820 -0.044 0.000 1.892 455 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 455 A C 2.436 179.968 177.584 -0.087 0.000 1.188 455 A CA 2.078 54.075 52.037 -0.067 0.000 0.631 455 A CB -1.111 17.854 19.000 -0.059 0.000 0.822 455 A HN 0.422 nan 8.150 nan 0.000 0.447 456 V N -0.154 119.717 119.914 -0.071 0.000 2.252 456 V HA -0.286 3.834 4.120 -0.001 0.000 0.249 456 V C 2.891 178.913 176.094 -0.120 0.000 1.056 456 V CA 2.585 64.825 62.300 -0.100 0.000 1.022 456 V CB -0.973 30.833 31.823 -0.027 0.000 0.641 456 V HN 0.735 nan 8.190 nan 0.000 0.445 457 S N -0.624 115.027 115.700 -0.081 0.000 2.370 457 S HA -0.288 4.182 4.470 -0.001 0.000 0.226 457 S C 2.226 176.733 174.600 -0.154 0.000 1.033 457 S CA 2.103 60.238 58.200 -0.108 0.000 1.011 457 S CB -0.384 62.765 63.200 -0.086 0.000 0.852 457 S HN 0.540 nan 8.310 nan 0.000 0.457 458 R N 0.101 120.523 120.500 -0.131 0.000 2.073 458 R HA -0.024 4.316 4.340 -0.001 0.000 0.234 458 R C 2.507 178.668 176.300 -0.232 0.000 1.134 458 R CA 1.749 57.761 56.100 -0.146 0.000 0.952 458 R CB -0.577 29.653 30.300 -0.116 0.000 0.850 458 R HN 0.436 nan 8.270 nan 0.000 0.433 459 S N 0.405 115.981 115.700 -0.207 0.000 2.368 459 S HA -0.100 4.370 4.470 -0.001 0.000 0.224 459 S C 1.803 176.278 174.600 -0.209 0.000 1.029 459 S CA 0.868 58.939 58.200 -0.216 0.000 0.988 459 S CB -0.038 63.060 63.200 -0.170 0.000 0.838 459 S HN 0.343 nan 8.310 nan 0.000 0.462 460 Q N 1.087 120.768 119.800 -0.198 0.000 2.046 460 Q HA 0.042 4.381 4.340 -0.001 0.000 0.200 460 Q C 2.335 178.264 176.000 -0.119 0.000 0.975 460 Q CA 1.145 56.858 55.803 -0.150 0.000 0.836 460 Q CB -0.361 28.297 28.738 -0.134 0.000 0.896 460 Q HN 0.489 nan 8.270 nan 0.000 0.428 461 R N 0.333 120.706 120.500 -0.212 0.000 2.081 461 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 461 R C 2.415 178.711 176.300 -0.006 0.000 1.131 461 R CA 1.184 57.126 56.100 -0.262 0.000 0.960 461 R CB -0.265 29.690 30.300 -0.575 0.000 0.856 461 R HN 0.162 nan 8.270 nan 0.000 0.436 462 R N 0.486 120.850 120.500 -0.227 0.000 2.081 462 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 462 R C 2.035 178.219 176.300 -0.194 0.000 1.131 462 R CA 1.705 57.544 56.100 -0.435 0.000 0.960 462 R CB -0.520 29.238 30.300 -0.904 0.000 0.856 462 R HN 0.301 nan 8.270 nan 0.000 0.436 463 G N 0.435 109.129 108.800 -0.176 0.000 2.653 463 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.212 463 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.212 463 G C 1.085 175.977 174.900 -0.013 0.000 1.138 463 G CA -0.043 44.972 45.100 -0.142 0.000 0.782 463 G HN 0.196 nan 8.290 nan 0.000 0.535 464 R N -0.322 120.244 120.500 0.110 0.000 2.236 464 R HA 0.094 4.434 4.340 -0.001 0.000 0.208 464 R C 1.227 177.661 176.300 0.224 0.000 1.036 464 R CA 0.253 56.492 56.100 0.231 0.000 1.001 464 R CB -0.695 29.830 30.300 0.375 0.000 0.896 464 R HN 0.344 nan 8.270 nan 0.000 0.464 465 T N -2.178 112.455 114.554 0.130 0.000 2.919 465 T HA 0.474 4.824 4.350 -0.001 0.000 0.282 465 T C 0.315 175.009 174.700 -0.009 0.000 1.020 465 T CA 0.135 62.306 62.100 0.118 0.000 0.994 465 T CB 1.239 70.199 68.868 0.153 0.000 1.180 465 T HN 0.376 nan 8.240 nan 0.000 0.566 466 G N 2.097 110.899 108.800 0.004 0.000 2.273 466 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.280 466 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.280 466 G C -0.063 174.826 174.900 -0.019 0.000 1.047 466 G CA 0.282 45.369 45.100 -0.023 0.000 0.869 466 G HN 0.765 nan 8.290 nan 0.000 0.502 467 R N -0.249 120.240 120.500 -0.017 0.000 2.346 467 R HA 0.504 4.844 4.340 -0.001 0.000 0.309 467 R C 1.310 177.597 176.300 -0.021 0.000 1.119 467 R CA 0.080 56.167 56.100 -0.022 0.000 1.112 467 R CB 0.841 31.098 30.300 -0.072 0.000 1.132 467 R HN 1.181 nan 8.270 nan 0.000 0.538 468 G N 2.611 111.423 108.800 0.020 0.000 2.141 468 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.242 468 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.242 468 G C -0.076 174.835 174.900 0.018 0.000 0.982 468 G CA 0.318 45.428 45.100 0.017 0.000 0.662 468 G HN 0.653 nan 8.290 nan 0.000 0.527 469 R N -1.719 118.798 120.500 0.029 0.000 2.828 469 R HA 0.513 4.853 4.340 -0.001 0.000 0.280 469 R C 0.316 176.643 176.300 0.044 0.000 1.020 469 R CA -0.695 55.422 56.100 0.029 0.000 0.855 469 R CB 0.007 30.313 30.300 0.010 0.000 1.278 469 R HN 0.679 nan 8.270 nan 0.000 0.495 470 M N 0.783 120.411 119.600 0.047 0.000 2.252 470 M HA 0.560 5.040 4.480 -0.001 0.000 0.333 470 M C 0.015 176.351 176.300 0.060 0.000 1.111 470 M CA 0.646 55.983 55.300 0.061 0.000 1.140 470 M CB 0.538 33.172 32.600 0.056 0.000 1.538 470 M HN 0.768 nan 8.290 nan 0.000 0.448 471 G N 2.284 111.128 108.800 0.074 0.000 2.695 471 G HA2 0.722 4.682 3.960 -0.001 0.000 0.290 471 G HA3 0.722 4.682 3.960 -0.001 0.000 0.290 471 G C -1.562 173.405 174.900 0.112 0.000 1.410 471 G CA -1.076 44.077 45.100 0.087 0.000 0.844 471 G HN 0.783 nan 8.290 nan 0.000 0.478 472 I N 0.034 120.686 120.570 0.137 0.000 2.530 472 I HA 0.415 4.585 4.170 -0.001 0.000 0.297 472 I C -1.424 174.827 176.117 0.223 0.000 1.011 472 I CA -0.976 60.416 61.300 0.155 0.000 1.107 472 I CB 2.370 40.437 38.000 0.111 0.000 1.285 472 I HN 0.507 nan 8.210 nan 0.000 0.436 473 Y N 5.739 126.098 120.300 0.097 0.000 2.326 473 Y HA 0.532 5.082 4.550 -0.001 0.000 0.329 473 Y C -0.906 175.098 175.900 0.174 0.000 0.973 473 Y CA -0.812 57.365 58.100 0.128 0.000 1.162 473 Y CB 0.948 39.484 38.460 0.127 0.000 1.147 473 Y HN 0.457 nan 8.280 nan 0.000 0.456 474 R N 6.332 126.633 120.500 -0.333 0.000 2.460 474 R HA 0.612 4.951 4.340 -0.001 0.000 0.303 474 R C -1.448 174.565 176.300 -0.477 0.000 0.968 474 R CA -0.742 55.139 56.100 -0.365 0.000 0.889 474 R CB 1.497 31.639 30.300 -0.264 0.000 1.123 474 R HN 0.618 nan 8.270 nan 0.000 0.455 475 F N -1.473 118.234 119.950 -0.404 0.000 2.620 475 F HA 0.531 5.058 4.527 -0.001 0.000 0.320 475 F C 0.205 175.965 175.800 -0.067 0.000 1.069 475 F CA -1.228 56.610 58.000 -0.270 0.000 0.953 475 F CB 0.410 39.260 39.000 -0.251 0.000 1.322 475 F HN 0.096 nan 8.300 nan 0.000 0.479 476 V N -0.413 119.605 119.914 0.173 0.000 2.436 476 V HA 0.122 4.242 4.120 -0.001 0.000 0.240 476 V C 0.482 176.695 176.094 0.199 0.000 1.040 476 V CA 1.334 63.706 62.300 0.120 0.000 1.052 476 V CB -0.036 31.847 31.823 0.099 0.000 0.707 476 V HN 0.891 nan 8.190 nan 0.000 0.469 477 T N 2.511 117.232 114.554 0.278 0.000 2.829 477 T HA 0.474 4.823 4.350 -0.001 0.000 0.280 477 T C -2.566 172.287 174.700 0.254 0.000 0.999 477 T CA -0.934 61.308 62.100 0.237 0.000 0.983 477 T CB 2.475 71.404 68.868 0.102 0.000 0.968 477 T HN 0.184 nan 8.240 nan 0.000 0.446 478 P HA 0.495 nan 4.420 nan 0.000 0.293 478 P C 0.561 177.819 177.300 -0.070 0.000 1.304 478 P CA 0.003 63.071 63.100 -0.053 0.000 0.767 478 P CB 0.255 32.001 31.700 0.077 0.000 1.247 479 G N 0.180 108.909 108.800 -0.118 0.000 2.726 479 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.261 479 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.261 479 G C -0.905 173.957 174.900 -0.062 0.000 1.352 479 G CA 0.667 45.723 45.100 -0.074 0.000 0.906 479 G HN 0.932 nan 8.290 nan 0.000 0.566 480 E N -2.387 117.786 120.200 -0.044 0.000 2.421 480 E HA 0.550 4.900 4.350 -0.001 0.000 0.278 480 E C -0.240 176.344 176.600 -0.026 0.000 1.141 480 E CA -0.718 55.660 56.400 -0.036 0.000 0.880 480 E CB 0.084 29.754 29.700 -0.049 0.000 1.381 480 E HN 1.070 nan 8.360 nan 0.000 0.436 481 R N -0.404 120.085 120.500 -0.018 0.000 2.500 481 R HA 0.693 5.033 4.340 -0.001 0.000 0.277 481 R C -2.379 173.914 176.300 -0.012 0.000 1.026 481 R CA -1.946 54.148 56.100 -0.010 0.000 1.058 481 R CB -0.015 30.284 30.300 -0.001 0.000 1.078 481 R HN 0.210 nan 8.270 nan 0.000 0.509 482 P HA -0.006 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 -0.087 63.008 63.100 -0.008 0.000 0.785 482 P CB 0.988 32.684 31.700 -0.007 0.000 0.923 483 S N -0.163 115.541 115.700 0.005 0.000 2.786 483 S HA 0.731 5.200 4.470 -0.001 0.000 0.302 483 S C 1.010 175.631 174.600 0.036 0.000 1.080 483 S CA 0.041 58.257 58.200 0.028 0.000 0.925 483 S CB 0.693 63.908 63.200 0.025 0.000 1.325 483 S HN 0.765 nan 8.310 nan 0.000 0.576 484 G N -0.040 108.800 108.800 0.066 0.000 2.254 484 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.225 484 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.225 484 G C -0.228 174.722 174.900 0.083 0.000 1.003 484 G CA 0.307 45.447 45.100 0.067 0.000 0.622 484 G HN 0.814 nan 8.290 nan 0.000 0.507 485 M N 0.598 120.245 119.600 0.079 0.000 2.457 485 M HA 0.679 5.159 4.480 -0.001 0.000 0.300 485 M C -1.058 175.302 176.300 0.101 0.000 1.141 485 M CA -1.210 54.099 55.300 0.016 0.000 0.901 485 M CB 1.731 34.305 32.600 -0.044 0.000 1.687 485 M HN 0.361 nan 8.290 nan 0.000 0.449 486 F N 0.233 120.206 119.950 0.038 0.000 2.561 486 F HA 0.696 5.222 4.527 -0.001 0.000 0.321 486 F C -0.595 175.227 175.800 0.036 0.000 1.065 486 F CA -1.219 56.799 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 0.782 121.333 120.400 0.252 0.000 2.399 487 D HA 0.086 4.726 4.640 -0.001 0.000 0.241 487 D C 1.322 177.764 176.300 0.238 0.000 1.133 487 D CA 0.443 54.547 54.000 0.174 0.000 0.890 487 D CB 1.694 42.586 40.800 0.154 0.000 1.201 487 D HN 0.713 nan 8.370 nan 0.000 0.432 488 S N 1.486 117.317 115.700 0.218 0.000 2.462 488 S HA -0.210 4.260 4.470 -0.001 0.000 0.243 488 S C 1.847 176.656 174.600 0.349 0.000 1.003 488 S CA 1.756 60.179 58.200 0.373 0.000 0.970 488 S CB -0.452 63.133 63.200 0.642 0.000 0.762 488 S HN 0.546 nan 8.310 nan 0.000 0.510 489 S N 0.292 116.130 115.700 0.229 0.000 2.423 489 S HA -0.031 4.438 4.470 -0.001 0.000 0.231 489 S C 1.724 176.374 174.600 0.082 0.000 1.014 489 S CA 1.087 59.359 58.200 0.120 0.000 0.965 489 S CB -0.694 62.601 63.200 0.157 0.000 0.785 489 S HN 0.376 nan 8.310 nan 0.000 0.495 490 V N 2.253 122.243 119.914 0.126 0.000 2.358 490 V HA -0.105 4.014 4.120 -0.001 0.000 0.246 490 V C 2.545 178.607 176.094 -0.054 0.000 1.047 490 V CA 1.695 64.006 62.300 0.018 0.000 1.035 490 V CB -0.849 30.983 31.823 0.016 0.000 0.658 490 V HN 0.485 nan 8.190 nan 0.000 0.452 491 L N -0.475 120.774 121.223 0.044 0.000 2.017 491 L HA -0.257 4.083 4.340 -0.001 0.000 0.208 491 L C 2.750 179.490 176.870 -0.216 0.000 1.073 491 L CA 1.853 56.693 54.840 -0.001 0.000 0.745 491 L CB -0.960 41.251 42.059 0.253 0.000 0.894 491 L HN 0.504 nan 8.230 nan 0.000 0.432 492 C N 0.451 119.350 119.300 -0.669 0.000 2.401 492 C HA -0.230 4.230 4.460 -0.001 0.000 0.276 492 C C 2.815 177.682 174.990 -0.206 0.000 1.233 492 C CA 1.632 60.103 59.018 -0.911 0.000 1.753 492 C CB -0.713 26.146 27.740 -1.468 0.000 2.029 492 C HN 0.611 nan 8.230 nan 0.000 0.478 493 E N -0.765 119.373 120.200 -0.103 0.000 2.110 493 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 493 E C 2.201 178.648 176.600 -0.256 0.000 0.988 493 E CA 1.860 58.126 56.400 -0.222 0.000 0.804 493 E CB -0.190 29.304 29.700 -0.343 0.000 0.745 493 E HN 0.808 nan 8.360 nan 0.000 0.458 494 C N 0.149 119.282 119.300 -0.279 0.000 2.432 494 C HA -0.125 4.335 4.460 -0.001 0.000 0.277 494 C C 2.382 177.113 174.990 -0.432 0.000 1.249 494 C CA 0.541 59.357 59.018 -0.338 0.000 1.725 494 C CB -1.256 26.236 27.740 -0.413 0.000 2.028 494 C HN 0.529 nan 8.230 nan 0.000 0.477 495 Y N 0.884 120.905 120.300 -0.465 0.000 2.145 495 Y HA -0.188 4.361 4.550 -0.001 0.000 0.286 495 Y C 2.472 177.839 175.900 -0.889 0.000 1.145 495 Y CA 2.023 59.680 58.100 -0.739 0.000 1.148 495 Y CB -0.657 37.113 38.460 -1.151 0.000 0.981 495 Y HN 0.385 nan 8.280 nan 0.000 0.507 496 D N -0.063 119.917 120.400 -0.700 0.000 2.123 496 D HA -0.204 4.435 4.640 -0.001 0.000 0.196 496 D C 2.190 178.423 176.300 -0.112 0.000 0.992 496 D CA 1.396 55.250 54.000 -0.243 0.000 0.833 496 D CB 0.012 40.924 40.800 0.186 0.000 0.954 496 D HN 0.358 nan 8.370 nan 0.000 0.455 497 A N 0.560 123.318 122.820 -0.103 0.000 1.898 497 A HA 0.020 4.339 4.320 -0.001 0.000 0.216 497 A C 2.410 179.979 177.584 -0.025 0.000 1.181 497 A CA 1.924 53.974 52.037 0.022 0.000 0.620 497 A CB -1.053 17.961 19.000 0.023 0.000 0.819 497 A HN 0.362 nan 8.150 nan 0.000 0.442 498 G N -0.863 107.905 108.800 -0.052 0.000 2.440 498 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.218 498 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.218 498 G C 1.562 176.426 174.900 -0.061 0.000 1.154 498 G CA 1.404 46.505 45.100 0.001 0.000 0.767 498 G HN 0.518 nan 8.290 nan 0.000 0.552 499 C N 0.418 119.604 119.300 -0.190 0.000 2.475 499 C HA 0.384 4.844 4.460 -0.001 0.000 0.279 499 C C 3.436 178.358 174.990 -0.113 0.000 1.322 499 C CA 0.762 59.629 59.018 -0.253 0.000 1.734 499 C CB -0.582 26.719 27.740 -0.731 0.000 2.005 499 C HN 0.552 nan 8.230 nan 0.000 0.495 500 A N -1.572 121.194 122.820 -0.089 0.000 1.984 500 A HA 0.056 4.375 4.320 -0.001 0.000 0.214 500 A C 1.621 178.934 177.584 -0.452 0.000 1.173 500 A CA 0.738 52.675 52.037 -0.166 0.000 0.673 500 A CB -0.389 18.491 19.000 -0.200 0.000 0.830 500 A HN 0.745 nan 8.150 nan 0.000 0.453 501 W N -3.089 118.031 121.300 -0.300 0.000 3.063 501 W HA 0.262 4.921 4.660 -0.001 0.000 0.246 501 W C 0.769 177.011 176.519 -0.462 0.000 1.145 501 W CA 0.020 57.063 57.345 -0.503 0.000 1.510 501 W CB 0.269 29.159 29.460 -0.949 0.000 0.904 501 W HN 0.269 nan 8.180 nan 0.000 0.679 502 Y N 0.958 121.371 120.300 0.189 0.000 2.607 502 Y HA 0.256 4.806 4.550 -0.001 0.000 0.266 502 Y C 0.156 176.076 175.900 0.033 0.000 1.178 502 Y CA -1.101 57.051 58.100 0.088 0.000 1.226 502 Y CB -1.009 37.475 38.460 0.041 0.000 1.144 502 Y HN -0.062 nan 8.280 nan 0.000 0.528 503 E N 0.619 120.893 120.200 0.123 0.000 2.238 503 E HA -0.218 4.131 4.350 -0.001 0.000 0.219 503 E C -1.005 175.634 176.600 0.065 0.000 1.275 503 E CA 0.388 56.833 56.400 0.074 0.000 0.714 503 E CB -1.501 28.240 29.700 0.068 0.000 1.154 503 E HN 0.447 nan 8.360 nan 0.000 0.363 504 L N 0.612 121.871 121.223 0.059 0.000 2.322 504 L HA 0.417 4.756 4.340 -0.001 0.000 0.281 504 L C 0.977 177.858 176.870 0.017 0.000 1.014 504 L CA -0.875 53.986 54.840 0.036 0.000 0.815 504 L CB 1.548 43.626 42.059 0.032 0.000 1.247 504 L HN 0.097 nan 8.230 nan 0.000 0.421 505 T N -0.787 113.785 114.554 0.031 0.000 2.899 505 T HA 0.227 4.577 4.350 -0.001 0.000 0.295 505 T C -1.934 172.812 174.700 0.076 0.000 1.033 505 T CA -1.609 60.519 62.100 0.046 0.000 1.084 505 T CB 1.360 70.261 68.868 0.055 0.000 0.979 505 T HN 0.310 nan 8.240 nan 0.000 0.532 506 P HA -0.164 nan 4.420 nan 0.000 0.216 506 P C 1.730 179.185 177.300 0.258 0.000 1.154 506 P CA 1.864 65.116 63.100 0.253 0.000 0.865 506 P CB -0.287 31.523 31.700 0.184 0.000 0.789 507 A N -0.457 122.455 122.820 0.153 0.000 1.908 507 A HA -0.278 4.042 4.320 -0.001 0.000 0.218 507 A C 2.316 179.962 177.584 0.104 0.000 1.181 507 A CA 2.008 54.122 52.037 0.127 0.000 0.627 507 A CB -1.351 17.701 19.000 0.087 0.000 0.818 507 A HN 0.198 nan 8.150 nan 0.000 0.445 508 E N -1.073 119.171 120.200 0.073 0.000 2.072 508 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 508 E C 1.992 178.601 176.600 0.014 0.000 0.985 508 E CA 1.513 57.936 56.400 0.039 0.000 0.801 508 E CB -0.103 29.612 29.700 0.025 0.000 0.750 508 E HN 0.575 nan 8.360 nan 0.000 0.452 509 T N -0.098 114.453 114.554 -0.005 0.000 2.788 509 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 509 T C 1.998 176.626 174.700 -0.119 0.000 1.044 509 T CA 1.266 63.278 62.100 -0.146 0.000 1.139 509 T CB -0.174 68.470 68.868 -0.374 0.000 0.867 509 T HN 0.072 nan 8.240 nan 0.000 0.454 510 S N 0.804 116.550 115.700 0.076 0.000 2.368 510 S HA -0.087 4.383 4.470 -0.001 0.000 0.225 510 S C 2.290 176.945 174.600 0.092 0.000 1.030 510 S CA 0.810 59.107 58.200 0.160 0.000 0.999 510 S CB -0.458 62.888 63.200 0.244 0.000 0.844 510 S HN 0.290 nan 8.310 nan 0.000 0.459 511 V N 2.042 121.997 119.914 0.068 0.000 2.490 511 V HA -0.186 3.933 4.120 -0.001 0.000 0.250 511 V C 2.363 178.484 176.094 0.044 0.000 1.061 511 V CA 1.648 63.981 62.300 0.055 0.000 1.064 511 V CB -0.639 31.208 31.823 0.041 0.000 0.670 511 V HN 0.410 nan 8.190 nan 0.000 0.461 512 R N -0.411 120.100 120.500 0.017 0.000 2.075 512 R HA 0.066 4.406 4.340 -0.001 0.000 0.226 512 R C 2.265 178.587 176.300 0.036 0.000 1.114 512 R CA 0.979 57.088 56.100 0.015 0.000 0.972 512 R CB -0.330 29.954 30.300 -0.026 0.000 0.869 512 R HN 0.386 nan 8.270 nan 0.000 0.437 513 L N 0.384 121.607 121.223 -0.000 0.000 2.141 513 L HA -0.097 4.243 4.340 -0.001 0.000 0.209 513 L C 2.610 179.567 176.870 0.144 0.000 1.094 513 L CA 0.877 55.736 54.840 0.032 0.000 0.763 513 L CB -0.276 41.766 42.059 -0.027 0.000 0.908 513 L HN 0.050 nan 8.230 nan 0.000 0.437 514 R N 0.779 121.352 120.500 0.122 0.000 2.081 514 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 514 R C 2.270 178.647 176.300 0.129 0.000 1.131 514 R CA 1.678 57.855 56.100 0.128 0.000 0.960 514 R CB -0.684 29.679 30.300 0.104 0.000 0.856 514 R HN 0.304 nan 8.270 nan 0.000 0.436 515 A N -0.771 122.120 122.820 0.117 0.000 1.933 515 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 515 A C 2.133 179.795 177.584 0.132 0.000 1.175 515 A CA 1.551 53.652 52.037 0.106 0.000 0.628 515 A CB -0.901 18.152 19.000 0.089 0.000 0.814 515 A HN 0.547 nan 8.150 nan 0.000 0.444 516 Y N 0.005 120.330 120.300 0.042 0.000 2.109 516 Y HA -0.144 4.406 4.550 -0.001 0.000 0.285 516 Y C 1.903 177.847 175.900 0.074 0.000 1.131 516 Y CA 1.814 59.944 58.100 0.049 0.000 1.121 516 Y CB -0.403 38.078 38.460 0.034 0.000 0.987 516 Y HN 0.184 nan 8.280 nan 0.000 0.495 517 L N 0.840 122.279 121.223 0.361 0.000 2.261 517 L HA -0.219 4.121 4.340 -0.001 0.000 0.216 517 L C 1.561 178.490 176.870 0.098 0.000 1.114 517 L CA 1.719 56.703 54.840 0.240 0.000 0.777 517 L CB -1.121 41.072 42.059 0.224 0.000 0.910 517 L HN 0.359 nan 8.230 nan 0.000 0.440 518 N N -2.088 116.660 118.700 0.081 0.000 2.336 518 N HA 0.008 4.748 4.740 -0.001 0.000 0.189 518 N C -0.146 175.379 175.510 0.025 0.000 1.113 518 N CA -0.026 53.054 53.050 0.051 0.000 0.858 518 N CB 0.347 38.869 38.487 0.059 0.000 0.970 518 N HN 0.178 nan 8.380 nan 0.000 0.471 519 T N 2.491 117.039 114.554 -0.010 0.000 2.744 519 T HA 0.289 4.639 4.350 -0.001 0.000 0.291 519 T C -2.425 172.259 174.700 -0.026 0.000 0.957 519 T CA -1.280 60.805 62.100 -0.024 0.000 1.002 519 T CB 1.689 70.518 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 1.016 178.367 177.300 0.083 0.000 1.218 520 P CA 0.412 63.531 63.100 0.032 0.000 0.780 520 P CB 0.473 32.193 31.700 0.033 0.000 0.901 521 G N 0.529 109.337 108.800 0.013 0.000 2.176 521 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.232 521 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.232 521 G C -0.152 174.798 174.900 0.084 0.000 0.986 521 G CA -0.360 44.729 45.100 -0.019 0.000 0.643 521 G HN 0.433 nan 8.290 nan 0.000 0.522 522 L N 0.202 121.436 121.223 0.018 0.000 2.298 522 L HA 0.589 4.929 4.340 -0.001 0.000 0.268 522 L C -2.020 174.884 176.870 0.055 0.000 1.010 522 L CA -2.563 52.259 54.840 -0.030 0.000 0.812 522 L CB 1.460 43.308 42.059 -0.352 0.000 1.331 522 L HN -0.172 nan 8.230 nan 0.000 0.450 523 P HA 0.055 nan 4.420 nan 0.000 0.271 523 P C -0.911 176.595 177.300 0.342 0.000 1.216 523 P CA -0.176 63.117 63.100 0.321 0.000 0.771 523 P CB 0.763 32.767 31.700 0.505 0.000 0.864 524 V N 1.593 121.567 119.914 0.100 0.000 2.973 524 V HA 0.786 4.905 4.120 -0.001 0.000 0.314 524 V C -0.266 175.557 176.094 -0.452 0.000 1.066 524 V CA -0.691 61.569 62.300 -0.067 0.000 1.021 524 V CB 1.559 33.346 31.823 -0.059 0.000 1.076 524 V HN 0.822 nan 8.190 nan 0.000 0.462 525 C N 2.048 121.071 119.300 -0.461 0.000 3.284 525 C HA 0.520 4.979 4.460 -0.001 0.000 0.338 525 C C -0.429 174.364 174.990 -0.329 0.000 1.237 525 C CA -0.377 58.248 59.018 -0.655 0.000 1.276 525 C CB 1.416 28.346 27.740 -1.350 0.000 1.601 525 C HN 1.140 nan 8.230 nan 0.000 0.494 526 Q N 2.369 121.974 119.800 -0.326 0.000 2.283 526 Q HA 0.130 4.469 4.340 -0.001 0.000 0.301 526 Q C -0.102 175.710 176.000 -0.313 0.000 1.063 526 Q CA 1.118 56.704 55.803 -0.362 0.000 0.952 526 Q CB 0.388 28.729 28.738 -0.662 0.000 1.166 526 Q HN 0.623 nan 8.270 nan 0.000 0.381 527 D N 2.395 122.723 120.400 -0.120 0.000 2.455 527 D HA -0.019 4.620 4.640 -0.001 0.000 0.234 527 D C -0.429 176.005 176.300 0.223 0.000 1.224 527 D CA 0.343 54.375 54.000 0.054 0.000 0.999 527 D CB -0.080 40.767 40.800 0.078 0.000 1.072 527 D HN 0.611 nan 8.370 nan 0.000 0.514 528 H N 2.954 122.150 119.070 0.210 0.000 2.486 528 H HA 0.163 4.719 4.556 -0.001 0.000 0.284 528 H C 1.692 177.227 175.328 0.345 0.000 1.103 528 H CA -0.375 55.815 56.048 0.236 0.000 1.089 528 H CB 0.926 30.870 29.762 0.303 0.000 1.603 528 H HN 0.275 nan 8.280 nan 0.000 0.557 529 L N 0.389 121.870 121.223 0.429 0.000 1.971 529 L HA -0.221 4.119 4.340 -0.001 0.000 0.215 529 L C 2.401 179.427 176.870 0.260 0.000 1.072 529 L CA 1.314 56.406 54.840 0.420 0.000 0.758 529 L CB -0.302 41.958 42.059 0.334 0.000 0.889 529 L HN 0.392 nan 8.230 nan 0.000 0.433 530 E N -0.042 120.267 120.200 0.182 0.000 2.065 530 E HA -0.282 4.068 4.350 -0.001 0.000 0.201 530 E C 1.975 178.586 176.600 0.018 0.000 1.016 530 E CA 1.787 58.242 56.400 0.091 0.000 0.818 530 E CB -0.495 29.252 29.700 0.078 0.000 0.749 530 E HN 0.382 nan 8.360 nan 0.000 0.453 531 F N 0.072 119.945 119.950 -0.128 0.000 2.026 531 F HA -0.234 4.293 4.527 -0.001 0.000 0.296 531 F C 2.236 177.865 175.800 -0.285 0.000 1.133 531 F CA 1.887 59.704 58.000 -0.306 0.000 1.188 531 F CB -0.931 37.732 39.000 -0.561 0.000 0.968 531 F HN 0.044 nan 8.300 nan 0.000 0.476 532 W N 0.933 122.048 121.300 -0.308 0.000 2.342 532 W HA -0.194 4.466 4.660 -0.001 0.000 0.297 532 W C 2.675 178.791 176.519 -0.672 0.000 1.213 532 W CA 1.422 58.482 57.345 -0.475 0.000 1.251 532 W CB -0.601 28.771 29.460 -0.147 0.000 1.136 532 W HN 0.233 nan 8.180 nan 0.000 0.526 533 E N 0.709 120.604 120.200 -0.507 0.000 2.051 533 E HA -0.257 4.093 4.350 -0.001 0.000 0.192 533 E C 2.243 178.756 176.600 -0.145 0.000 0.991 533 E CA 2.226 58.374 56.400 -0.419 0.000 0.799 533 E CB -0.321 29.314 29.700 -0.109 0.000 0.748 533 E HN 0.208 nan 8.360 nan 0.000 0.449 534 S N -0.176 115.432 115.700 -0.154 0.000 2.402 534 S HA -0.112 4.358 4.470 -0.001 0.000 0.229 534 S C 2.075 176.652 174.600 -0.039 0.000 1.021 534 S CA 1.093 59.253 58.200 -0.066 0.000 0.974 534 S CB -0.395 62.736 63.200 -0.115 0.000 0.800 534 S HN 0.164 nan 8.310 nan 0.000 0.484 535 V N 1.032 120.796 119.914 -0.251 0.000 2.237 535 V HA -0.097 4.022 4.120 -0.001 0.000 0.245 535 V C 2.250 178.334 176.094 -0.017 0.000 1.046 535 V CA 1.969 64.158 62.300 -0.184 0.000 1.007 535 V CB -1.020 30.592 31.823 -0.352 0.000 0.638 535 V HN 0.467 nan 8.190 nan 0.000 0.445 536 F N 0.635 120.565 119.950 -0.033 0.000 2.269 536 F HA -0.149 4.378 4.527 -0.001 0.000 0.301 536 F C 2.558 178.350 175.800 -0.015 0.000 1.082 536 F CA 1.695 59.687 58.000 -0.014 0.000 1.360 536 F CB -1.093 37.874 39.000 -0.056 0.000 1.041 536 F HN 0.097 nan 8.300 nan 0.000 0.512 537 T N -0.830 113.817 114.554 0.156 0.000 2.849 537 T HA -0.148 4.201 4.350 -0.001 0.000 0.270 537 T C 2.294 177.018 174.700 0.039 0.000 1.066 537 T CA 1.327 63.488 62.100 0.101 0.000 1.130 537 T CB -0.767 68.158 68.868 0.095 0.000 0.864 537 T HN 0.467 nan 8.240 nan 0.000 0.481 538 G N 1.062 109.887 108.800 0.042 0.000 2.494 538 G HA2 0.108 4.068 3.960 -0.001 0.000 0.216 538 G HA3 0.108 4.068 3.960 -0.001 0.000 0.216 538 G C 0.589 175.424 174.900 -0.108 0.000 1.140 538 G CA -0.177 44.839 45.100 -0.141 0.000 0.801 538 G HN 0.465 nan 8.290 nan 0.000 0.536 539 L N 3.269 124.398 121.223 -0.158 0.000 2.415 539 L HA 0.262 4.602 4.340 -0.001 0.000 0.269 539 L C 0.594 177.351 176.870 -0.188 0.000 1.244 539 L CA -0.410 54.089 54.840 -0.568 0.000 1.113 539 L CB -0.650 41.001 42.059 -0.680 0.000 1.352 539 L HN 0.105 nan 8.230 nan 0.000 0.433 540 T N -2.960 111.647 114.554 0.089 0.000 2.950 540 T HA 0.409 4.759 4.350 -0.001 0.000 0.288 540 T C 0.204 175.225 174.700 0.534 0.000 1.035 540 T CA -0.661 61.624 62.100 0.309 0.000 1.028 540 T CB 1.389 70.395 68.868 0.231 0.000 1.109 540 T HN 0.548 nan 8.240 nan 0.000 0.514 541 H N -1.142 118.077 119.070 0.247 0.000 2.819 541 H HA -0.113 4.442 4.556 -0.001 0.000 0.315 541 H C 0.025 175.478 175.328 0.209 0.000 1.242 541 H CA 0.391 56.552 56.048 0.189 0.000 1.157 541 H CB -1.804 28.038 29.762 0.133 0.000 1.451 541 H HN 0.803 nan 8.280 nan 0.000 0.430 542 I N 0.198 120.966 120.570 0.329 0.000 2.779 542 I HA 0.025 4.194 4.170 -0.001 0.000 0.285 542 I C 0.746 176.884 176.117 0.035 0.000 1.134 542 I CA -0.191 61.232 61.300 0.204 0.000 1.398 542 I CB 0.551 38.627 38.000 0.127 0.000 1.404 542 I HN 0.266 nan 8.210 nan 0.000 0.587 543 D N 5.462 125.840 120.400 -0.037 0.000 2.339 543 D HA 0.168 4.808 4.640 -0.001 0.000 0.256 543 D C 0.760 177.002 176.300 -0.097 0.000 1.214 543 D CA 0.244 54.152 54.000 -0.154 0.000 0.877 543 D CB 1.633 42.151 40.800 -0.469 0.000 1.111 543 D HN 0.616 nan 8.370 nan 0.000 0.478 544 A N 4.294 127.071 122.820 -0.071 0.000 1.940 544 A HA -0.264 4.055 4.320 -0.001 0.000 0.219 544 A C 1.951 179.536 177.584 0.002 0.000 1.176 544 A CA 1.879 53.900 52.037 -0.028 0.000 0.631 544 A CB -0.828 18.159 19.000 -0.022 0.000 0.814 544 A HN 0.832 nan 8.150 nan 0.000 0.446 545 H N -1.247 117.745 119.070 -0.130 0.000 2.387 545 H HA -0.067 4.488 4.556 -0.001 0.000 0.299 545 H C 1.631 177.014 175.328 0.092 0.000 1.090 545 H CA 1.918 57.923 56.048 -0.072 0.000 1.332 545 H CB -0.368 29.298 29.762 -0.159 0.000 1.386 545 H HN 0.576 nan 8.280 nan 0.000 0.516 546 F N -0.773 119.123 119.950 -0.090 0.000 2.163 546 F HA -0.126 4.401 4.527 -0.001 0.000 0.297 546 F C 2.604 178.325 175.800 -0.133 0.000 1.094 546 F CA 0.215 58.140 58.000 -0.125 0.000 1.290 546 F CB -0.077 38.894 39.000 -0.049 0.000 1.017 546 F HN 0.158 nan 8.300 nan 0.000 0.483 547 L N -0.440 120.827 121.223 0.074 0.000 1.989 547 L HA -0.279 4.061 4.340 -0.001 0.000 0.211 547 L C 2.741 179.552 176.870 -0.098 0.000 1.071 547 L CA 1.560 56.375 54.840 -0.041 0.000 0.749 547 L CB -0.509 41.508 42.059 -0.071 0.000 0.890 547 L HN 0.134 nan 8.230 nan 0.000 0.431 548 S N -0.751 114.894 115.700 -0.091 0.000 2.374 548 S HA -0.295 4.175 4.470 -0.001 0.000 0.227 548 S C 1.848 176.387 174.600 -0.102 0.000 1.037 548 S CA 1.791 59.924 58.200 -0.112 0.000 1.024 548 S CB -0.126 63.037 63.200 -0.062 0.000 0.861 548 S HN 0.512 nan 8.310 nan 0.000 0.456 549 Q N -0.370 119.367 119.800 -0.105 0.000 2.119 549 Q HA -0.095 4.244 4.340 -0.001 0.000 0.201 549 Q C 2.426 178.390 176.000 -0.059 0.000 0.972 549 Q CA 1.845 57.595 55.803 -0.088 0.000 0.847 549 Q CB -0.355 28.314 28.738 -0.114 0.000 0.903 549 Q HN 0.865 nan 8.270 nan 0.000 0.433 550 T N -1.484 113.033 114.554 -0.061 0.000 2.951 550 T HA -0.021 4.329 4.350 -0.001 0.000 0.268 550 T C 1.571 176.259 174.700 -0.021 0.000 1.073 550 T CA 0.598 62.668 62.100 -0.051 0.000 1.134 550 T CB 0.046 68.884 68.868 -0.050 0.000 0.884 550 T HN 0.115 nan 8.240 nan 0.000 0.479 551 K N 1.143 121.501 120.400 -0.071 0.000 2.031 551 K HA -0.004 4.316 4.320 -0.001 0.000 0.205 551 K C 2.606 179.287 176.600 0.134 0.000 1.049 551 K CA 1.254 57.515 56.287 -0.043 0.000 0.939 551 K CB -0.199 32.006 32.500 -0.491 0.000 0.717 551 K HN 0.433 nan 8.250 nan 0.000 0.438 552 Q N 0.019 119.852 119.800 0.056 0.000 2.364 552 Q HA -0.016 4.324 4.340 -0.001 0.000 0.207 552 Q C 1.653 177.691 176.000 0.065 0.000 0.970 552 Q CA 0.826 56.680 55.803 0.085 0.000 0.888 552 Q CB 0.123 28.888 28.738 0.045 0.000 0.951 552 Q HN 0.291 nan 8.270 nan 0.000 0.469 553 A N -0.276 122.567 122.820 0.040 0.000 2.218 553 A HA 0.297 4.616 4.320 -0.001 0.000 0.209 553 A C 1.550 179.152 177.584 0.030 0.000 1.168 553 A CA 0.704 52.753 52.037 0.020 0.000 0.804 553 A CB -0.154 18.837 19.000 -0.015 0.000 0.834 553 A HN 0.410 nan 8.150 nan 0.000 0.482 554 G N -0.120 108.722 108.800 0.070 0.000 2.148 554 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.254 554 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.254 554 G C -0.281 174.643 174.900 0.041 0.000 0.981 554 G CA 0.208 45.348 45.100 0.068 0.000 0.670 554 G HN 0.480 nan 8.290 nan 0.000 0.528 555 D N 0.941 121.358 120.400 0.028 0.000 2.449 555 D HA 0.126 4.765 4.640 -0.001 0.000 0.236 555 D C 0.844 177.165 176.300 0.035 0.000 1.149 555 D CA 0.181 54.184 54.000 0.005 0.000 0.878 555 D CB 0.371 41.150 40.800 -0.036 0.000 1.198 555 D HN 0.266 nan 8.370 nan 0.000 0.446 556 N N 1.034 119.759 118.700 0.042 0.000 2.525 556 N HA 0.087 4.827 4.740 -0.001 0.000 0.271 556 N C 0.162 175.765 175.510 0.155 0.000 1.194 556 N CA -0.195 52.863 53.050 0.014 0.000 0.964 556 N CB 0.266 38.816 38.487 0.105 0.000 1.126 556 N HN 0.341 nan 8.380 nan 0.000 0.452 557 F N -1.096 118.895 119.950 0.067 0.000 2.891 557 F HA -0.161 4.366 4.527 -0.001 0.000 0.272 557 F C -1.130 174.743 175.800 0.121 0.000 1.004 557 F CA -0.390 57.674 58.000 0.107 0.000 0.938 557 F CB -1.380 37.670 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 1.599 179.006 177.300 0.178 0.000 1.148 558 P CA 1.756 64.936 63.100 0.133 0.000 0.822 558 P CB 0.022 31.761 31.700 0.065 0.000 0.784 559 Y N 0.936 121.335 120.300 0.164 0.000 2.133 559 Y HA -0.141 4.408 4.550 -0.001 0.000 0.287 559 Y C 2.585 178.682 175.900 0.329 0.000 1.134 559 Y CA 1.497 59.738 58.100 0.234 0.000 1.133 559 Y CB -0.973 37.661 38.460 0.290 0.000 0.987 559 Y HN -0.272 nan 8.280 nan 0.000 0.502 560 L N -1.322 120.216 121.223 0.525 0.000 2.042 560 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 560 L C 2.292 179.410 176.870 0.413 0.000 1.076 560 L CA 1.195 56.278 54.840 0.406 0.000 0.749 560 L CB -0.967 41.154 42.059 0.103 0.000 0.893 560 L HN 0.133 nan 8.230 nan 0.000 0.432 561 V N 0.352 120.433 119.914 0.278 0.000 2.233 561 V HA -0.322 3.797 4.120 -0.001 0.000 0.247 561 V C 2.803 179.033 176.094 0.227 0.000 1.050 561 V CA 2.023 64.429 62.300 0.176 0.000 1.010 561 V CB -0.936 30.832 31.823 -0.092 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 0.123 0.000 1.933 562 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 562 A C 2.146 179.806 177.584 0.126 0.000 1.175 562 A CA 2.046 54.141 52.037 0.096 0.000 0.628 562 A CB -0.774 18.247 19.000 0.034 0.000 0.814 562 A HN 0.624 nan 8.150 nan 0.000 0.444 563 Y N 0.211 120.521 120.300 0.016 0.000 2.181 563 Y HA -0.230 4.320 4.550 -0.001 0.000 0.288 563 Y C 2.620 178.565 175.900 0.075 0.000 1.146 563 Y CA 2.254 60.371 58.100 0.028 0.000 1.164 563 Y CB -0.366 38.136 38.460 0.069 0.000 0.982 563 Y HN 0.465 nan 8.280 nan 0.000 0.515 564 Q N 0.273 120.180 119.800 0.179 0.000 2.124 564 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 564 Q C 2.171 178.092 176.000 -0.131 0.000 0.977 564 Q CA 1.878 57.668 55.803 -0.022 0.000 0.850 564 Q CB -0.545 28.275 28.738 0.137 0.000 0.901 564 Q HN 0.461 nan 8.270 nan 0.000 0.429 565 A N -0.665 122.164 122.820 0.015 0.000 1.898 565 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 565 A C 2.300 179.869 177.584 -0.025 0.000 1.181 565 A CA 1.820 53.777 52.037 -0.133 0.000 0.620 565 A CB -1.028 17.767 19.000 -0.341 0.000 0.819 565 A HN 0.489 nan 8.150 nan 0.000 0.442 566 T N -0.249 114.359 114.554 0.091 0.000 2.708 566 T HA -0.136 4.214 4.350 -0.001 0.000 0.266 566 T C 1.897 176.530 174.700 -0.111 0.000 1.037 566 T CA 1.691 63.842 62.100 0.085 0.000 1.146 566 T CB -0.468 68.286 68.868 -0.189 0.000 0.865 566 T HN 0.144 nan 8.240 nan 0.000 0.435 567 V N 0.945 120.671 119.914 -0.313 0.000 2.287 567 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 567 V C 2.856 178.823 176.094 -0.211 0.000 1.053 567 V CA 1.497 63.603 62.300 -0.324 0.000 1.027 567 V CB -0.808 30.688 31.823 -0.546 0.000 0.646 567 V HN 0.629 nan 8.190 nan 0.000 0.447 568 C N 0.101 119.266 119.300 -0.226 0.000 2.413 568 C HA -0.163 4.297 4.460 -0.001 0.000 0.278 568 C C 3.114 178.053 174.990 -0.086 0.000 1.224 568 C CA 0.955 59.852 59.018 -0.201 0.000 1.732 568 C CB -1.443 26.125 27.740 -0.287 0.000 2.050 568 C HN 0.644 nan 8.230 nan 0.000 0.463 569 A N 0.539 123.360 122.820 0.003 0.000 1.892 569 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 569 A C 2.179 179.792 177.584 0.050 0.000 1.188 569 A CA 1.843 53.936 52.037 0.093 0.000 0.631 569 A CB -0.629 18.537 19.000 0.276 0.000 0.822 569 A HN 0.704 nan 8.150 nan 0.000 0.447 570 R N -0.871 119.643 120.500 0.024 0.000 2.193 570 R HA -0.002 4.337 4.340 -0.001 0.000 0.229 570 R C 1.790 178.100 176.300 0.015 0.000 1.110 570 R CA 0.955 57.066 56.100 0.018 0.000 0.988 570 R CB -0.271 30.037 30.300 0.013 0.000 0.871 570 R HN 0.502 nan 8.270 nan 0.000 0.458 571 A N 0.172 122.989 122.820 -0.006 0.000 2.348 571 A HA 0.047 4.366 4.320 -0.001 0.000 0.224 571 A C 0.265 177.816 177.584 -0.054 0.000 1.227 571 A CA -0.241 51.783 52.037 -0.022 0.000 0.885 571 A CB 0.234 19.218 19.000 -0.026 0.000 0.933 571 A HN 0.295 nan 8.150 nan 0.000 0.506 572 Q N -1.642 118.147 119.800 -0.018 0.000 2.461 572 Q HA -0.237 4.102 4.340 -0.001 0.000 0.273 572 Q C 0.263 176.214 176.000 -0.082 0.000 1.163 572 Q CA 0.414 56.224 55.803 0.012 0.000 0.929 572 Q CB -2.096 26.697 28.738 0.091 0.000 1.334 572 Q HN 0.907 nan 8.270 nan 0.000 0.499 573 A N 0.738 123.487 122.820 -0.118 0.000 2.320 573 A HA 0.839 5.159 4.320 -0.001 0.000 0.334 573 A C -2.269 175.217 177.584 -0.163 0.000 1.147 573 A CA -1.445 50.487 52.037 -0.175 0.000 0.820 573 A CB 1.002 19.880 19.000 -0.203 0.000 1.218 573 A HN 0.027 nan 8.150 nan 0.000 0.482 574 P HA 0.342 nan 4.420 nan 0.000 0.276 574 P C -2.757 174.208 177.300 -0.558 0.000 1.252 574 P CA -1.452 61.471 63.100 -0.294 0.000 0.802 574 P CB 0.477 32.083 31.700 -0.156 0.000 1.035 575 P HA 0.201 nan 4.420 nan 0.000 0.275 575 P C -2.017 174.641 177.300 -1.070 0.000 1.266 575 P CA -1.631 60.789 63.100 -1.132 0.000 0.793 575 P CB -0.721 30.182 31.700 -1.328 0.000 1.074 576 P HA -0.140 nan 4.420 nan 0.000 0.217 576 P C 0.630 177.651 177.300 -0.465 0.000 1.148 576 P CA 1.852 64.558 63.100 -0.655 0.000 0.828 576 P CB -0.010 31.392 31.700 -0.496 0.000 0.783 577 S N -4.112 111.258 115.700 -0.550 0.000 2.757 577 S HA 0.369 4.838 4.470 -0.001 0.000 0.285 577 S C -1.453 172.953 174.600 -0.324 0.000 1.196 577 S CA -0.891 57.151 58.200 -0.264 0.000 0.856 577 S CB 0.057 63.281 63.200 0.041 0.000 1.212 577 S HN 0.016 nan 8.310 nan 0.000 0.516 578 W N 1.684 123.050 121.300 0.110 0.000 2.390 578 W HA 0.336 4.995 4.660 -0.001 0.000 0.397 578 W C -0.161 176.438 176.519 0.134 0.000 0.839 578 W CA -0.410 57.007 57.345 0.119 0.000 2.576 578 W CB 0.228 29.720 29.460 0.053 0.000 1.346 578 W HN 0.874 nan 8.180 nan 0.000 0.708 579 D N -1.493 119.114 120.400 0.345 0.000 2.432 579 D HA 0.041 4.681 4.640 -0.001 0.000 0.258 579 D C 1.589 177.972 176.300 0.139 0.000 1.146 579 D CA -0.213 53.911 54.000 0.207 0.000 1.015 579 D CB 0.983 41.864 40.800 0.136 0.000 1.107 579 D HN -0.159 nan 8.370 nan 0.000 0.529 580 Q N 0.112 119.946 119.800 0.057 0.000 2.142 580 Q HA -0.301 4.038 4.340 -0.001 0.000 0.213 580 Q C 1.933 177.879 176.000 -0.091 0.000 1.004 580 Q CA 1.755 57.560 55.803 0.004 0.000 0.883 580 Q CB -0.688 28.039 28.738 -0.018 0.000 0.939 580 Q HN 0.757 nan 8.270 nan 0.000 0.413 581 M N -1.124 118.336 119.600 -0.234 0.000 2.192 581 M HA -0.207 4.272 4.480 -0.001 0.000 0.259 581 M C 0.503 176.378 176.300 -0.708 0.000 1.071 581 M CA 1.753 56.726 55.300 -0.545 0.000 1.082 581 M CB -0.073 32.050 32.600 -0.796 0.000 1.373 581 M HN 0.264 nan 8.290 nan 0.000 0.408 582 W N 0.137 121.411 121.300 -0.044 0.000 3.102 582 W HA 0.194 4.854 4.660 -0.001 0.000 0.401 582 W C 1.654 178.160 176.519 -0.021 0.000 1.070 582 W CA -0.451 56.833 57.345 -0.101 0.000 1.921 582 W CB -0.094 29.244 29.460 -0.204 0.000 1.118 582 W HN 0.213 nan 8.180 nan 0.000 0.647 583 K N 0.366 120.849 120.400 0.139 0.000 2.160 583 K HA -0.256 4.063 4.320 -0.001 0.000 0.206 583 K C 1.755 178.425 176.600 0.116 0.000 1.047 583 K CA 1.982 58.361 56.287 0.154 0.000 0.930 583 K CB -1.212 31.336 32.500 0.080 0.000 0.720 583 K HN 0.317 nan 8.250 nan 0.000 0.450 584 C N -0.250 119.062 119.300 0.020 0.000 2.421 584 C HA 0.133 4.592 4.460 -0.001 0.000 0.296 584 C C 1.948 176.916 174.990 -0.037 0.000 1.470 584 C CA -0.095 58.900 59.018 -0.038 0.000 1.779 584 C CB -1.321 26.305 27.740 -0.190 0.000 1.715 584 C HN 0.518 nan 8.230 nan 0.000 0.564 585 L N -0.245 120.999 121.223 0.035 0.000 2.638 585 L HA 0.226 4.565 4.340 -0.001 0.000 0.232 585 L C 2.571 179.644 176.870 0.338 0.000 1.099 585 L CA -0.075 54.835 54.840 0.117 0.000 0.883 585 L CB -0.469 41.593 42.059 0.005 0.000 1.136 585 L HN 0.208 nan 8.230 nan 0.000 0.492 586 I N 1.384 122.181 120.570 0.378 0.000 2.248 586 I HA -0.338 3.832 4.170 -0.001 0.000 0.248 586 I C 2.497 178.675 176.117 0.102 0.000 1.107 586 I CA 1.713 63.148 61.300 0.225 0.000 1.373 586 I CB -0.389 37.677 38.000 0.109 0.000 1.055 586 I HN 0.406 nan 8.210 nan 0.000 0.418 587 R N 0.390 120.972 120.500 0.137 0.000 2.249 587 R HA -0.158 4.181 4.340 -0.001 0.000 0.230 587 R C 1.477 177.848 176.300 0.118 0.000 1.121 587 R CA 1.264 57.432 56.100 0.114 0.000 0.997 587 R CB -0.050 30.338 30.300 0.147 0.000 0.867 587 R HN 0.381 nan 8.270 nan 0.000 0.465 588 L N 0.042 121.362 121.223 0.162 0.000 2.693 588 L HA 0.211 4.550 4.340 -0.001 0.000 0.235 588 L C 1.860 178.821 176.870 0.152 0.000 1.127 588 L CA 0.364 55.297 54.840 0.155 0.000 0.914 588 L CB 0.012 42.183 42.059 0.186 0.000 1.193 588 L HN 0.008 nan 8.230 nan 0.000 0.502 589 K N 1.226 121.713 120.400 0.145 0.000 2.117 589 K HA -0.250 4.070 4.320 -0.001 0.000 0.215 589 K C -0.613 176.029 176.600 0.069 0.000 1.053 589 K CA 2.301 58.640 56.287 0.087 0.000 0.935 589 K CB -0.832 31.532 32.500 -0.226 0.000 0.719 589 K HN 0.212 nan 8.250 nan 0.000 0.460 590 P HA -0.125 nan 4.420 nan 0.000 0.219 590 P C 0.948 178.277 177.300 0.048 0.000 1.146 590 P CA 1.815 64.929 63.100 0.023 0.000 0.808 590 P CB 0.015 31.719 31.700 0.007 0.000 0.779 591 T N -4.473 110.131 114.554 0.083 0.000 3.039 591 T HA 0.138 4.488 4.350 -0.001 0.000 0.250 591 T C 0.773 175.595 174.700 0.202 0.000 1.052 591 T CA -0.027 62.134 62.100 0.101 0.000 1.125 591 T CB -0.810 68.114 68.868 0.094 0.000 0.908 591 T HN -0.092 nan 8.240 nan 0.000 0.473 592 L N 4.120 125.466 121.223 0.206 0.000 2.453 592 L HA 0.395 4.735 4.340 -0.001 0.000 0.272 592 L C 0.487 177.524 176.870 0.279 0.000 1.182 592 L CA -0.355 54.616 54.840 0.218 0.000 0.858 592 L CB 0.033 42.206 42.059 0.190 0.000 1.120 592 L HN 0.568 nan 8.230 nan 0.000 0.474 593 H N 1.401 120.495 119.070 0.041 0.000 3.037 593 H HA 0.632 5.187 4.556 -0.001 0.000 0.336 593 H C -0.156 175.174 175.328 0.003 0.000 1.323 593 H CA -0.372 55.694 56.048 0.031 0.000 1.159 593 H CB 1.064 30.841 29.762 0.026 0.000 1.882 593 H HN 0.782 nan 8.280 nan 0.000 0.535 594 G N 0.809 109.569 108.800 -0.067 0.000 2.627 594 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.214 594 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.214 594 G C -3.007 171.826 174.900 -0.113 0.000 1.331 594 G CA -0.491 44.535 45.100 -0.123 0.000 0.891 594 G HN 0.756 nan 8.290 nan 0.000 0.539 595 P HA 0.421 nan 4.420 nan 0.000 0.276 595 P C -0.175 177.028 177.300 -0.162 0.000 1.252 595 P CA 0.042 63.071 63.100 -0.117 0.000 0.802 595 P CB 0.906 32.551 31.700 -0.092 0.000 1.035 596 T N 2.806 117.247 114.554 -0.189 0.000 2.817 596 T HA 0.298 4.647 4.350 -0.001 0.000 0.293 596 T C -2.198 172.367 174.700 -0.225 0.000 0.964 596 T CA -1.120 60.828 62.100 -0.254 0.000 1.085 596 T CB 0.062 68.732 68.868 -0.330 0.000 0.921 596 T HN 0.263 nan 8.240 nan 0.000 0.502 597 P HA 0.224 nan 4.420 nan 0.000 0.238 597 P C -0.409 176.715 177.300 -0.293 0.000 1.794 597 P CA -0.611 62.366 63.100 -0.206 0.000 1.088 597 P CB -0.151 31.427 31.700 -0.204 0.000 1.923 598 L N 2.734 123.801 121.223 -0.260 0.000 2.534 598 L HA -0.001 4.338 4.340 -0.001 0.000 0.271 598 L C 0.907 177.568 176.870 -0.349 0.000 1.178 598 L CA 0.741 55.400 54.840 -0.302 0.000 0.907 598 L CB -0.142 41.785 42.059 -0.220 0.000 1.164 598 L HN 0.282 nan 8.230 nan 0.000 0.482 599 L N 5.816 126.696 121.223 -0.571 0.000 2.298 599 L HA 0.129 4.468 4.340 -0.001 0.000 0.209 599 L C -0.481 175.922 176.870 -0.779 0.000 1.084 599 L CA 0.051 54.431 54.840 -0.767 0.000 0.816 599 L CB -0.277 41.031 42.059 -1.251 0.000 0.967 599 L HN 0.713 nan 8.230 nan 0.000 0.460 600 Y N -3.023 117.122 120.300 -0.259 0.000 2.814 600 Y HA 0.466 5.015 4.550 -0.001 0.000 0.348 600 Y C -0.866 174.875 175.900 -0.265 0.000 1.245 600 Y CA -2.264 55.562 58.100 -0.457 0.000 1.086 600 Y CB 0.437 38.319 38.460 -0.965 0.000 1.373 600 Y HN -0.239 nan 8.280 nan 0.000 0.451 601 R N 1.114 121.616 120.500 0.004 0.000 2.265 601 R HA 0.612 4.952 4.340 -0.001 0.000 0.328 601 R C -0.267 176.083 176.300 0.083 0.000 0.969 601 R CA -0.465 55.668 56.100 0.055 0.000 0.832 601 R CB 1.040 31.349 30.300 0.015 0.000 1.139 601 R HN 0.789 nan 8.270 nan 0.000 0.457 602 L N 1.249 122.566 121.223 0.156 0.000 2.731 602 L HA 0.389 4.729 4.340 -0.001 0.000 0.240 602 L C 0.901 177.825 176.870 0.091 0.000 1.120 602 L CA -0.063 54.837 54.840 0.100 0.000 0.913 602 L CB 0.800 42.949 42.059 0.150 0.000 1.213 602 L HN 0.828 nan 8.230 nan 0.000 0.515 603 G N -0.505 108.369 108.800 0.123 0.000 2.435 603 G HA2 0.522 4.482 3.960 -0.001 0.000 0.296 603 G HA3 0.522 4.482 3.960 -0.001 0.000 0.296 603 G C -1.578 173.382 174.900 0.100 0.000 1.240 603 G CA -0.062 45.099 45.100 0.101 0.000 0.872 603 G HN -0.057 nan 8.290 nan 0.000 0.480 604 A N -0.840 122.036 122.820 0.093 0.000 2.462 604 A HA 0.574 4.893 4.320 -0.001 0.000 0.243 604 A C -0.113 177.510 177.584 0.066 0.000 1.076 604 A CA 0.011 52.090 52.037 0.069 0.000 0.773 604 A CB 0.504 19.541 19.000 0.062 0.000 1.010 604 A HN 1.380 nan 8.150 nan 0.000 0.493 605 V N 3.216 123.142 119.914 0.021 0.000 2.378 605 V HA 0.265 4.385 4.120 -0.001 0.000 0.288 605 V C 0.426 176.501 176.094 -0.032 0.000 1.016 605 V CA -0.170 62.114 62.300 -0.028 0.000 0.840 605 V CB 1.000 32.791 31.823 -0.053 0.000 0.994 605 V HN 1.121 nan 8.190 nan 0.000 0.431 606 Q N 2.300 122.072 119.800 -0.048 0.000 2.442 606 Q HA 0.165 4.505 4.340 -0.001 0.000 0.228 606 Q C 0.963 176.938 176.000 -0.042 0.000 0.902 606 Q CA 0.088 55.877 55.803 -0.024 0.000 0.933 606 Q CB 0.384 29.130 28.738 0.013 0.000 1.071 606 Q HN 0.773 nan 8.270 nan 0.000 0.562 607 N N 1.231 119.875 118.700 -0.093 0.000 2.424 607 N HA -0.016 4.724 4.740 -0.001 0.000 0.257 607 N C -0.712 174.743 175.510 -0.092 0.000 1.250 607 N CA 0.012 53.005 53.050 -0.094 0.000 0.946 607 N CB 0.650 39.036 38.487 -0.169 0.000 1.175 607 N HN -0.029 nan 8.380 nan 0.000 0.477 608 E N -0.381 119.776 120.200 -0.072 0.000 2.422 608 E HA 0.173 4.522 4.350 -0.001 0.000 0.260 608 E C -0.743 175.798 176.600 -0.099 0.000 1.108 608 E CA -0.086 56.273 56.400 -0.068 0.000 0.943 608 E CB 0.780 30.450 29.700 -0.050 0.000 0.961 608 E HN 0.194 nan 8.360 nan 0.000 0.443 609 V N 1.541 121.402 119.914 -0.088 0.000 2.735 609 V HA 0.306 4.426 4.120 -0.001 0.000 0.310 609 V C -0.163 175.880 176.094 -0.085 0.000 1.061 609 V CA -0.614 61.623 62.300 -0.105 0.000 0.913 609 V CB 2.208 33.969 31.823 -0.105 0.000 1.005 609 V HN 0.675 nan 8.190 nan 0.000 0.428 610 T N 1.396 115.894 114.554 -0.093 0.000 2.829 610 T HA 0.468 4.818 4.350 -0.001 0.000 0.280 610 T C 0.487 175.149 174.700 -0.064 0.000 0.999 610 T CA 0.217 62.276 62.100 -0.068 0.000 0.983 610 T CB 1.294 70.124 68.868 -0.062 0.000 0.968 610 T HN 0.941 nan 8.240 nan 0.000 0.446 611 T N -0.039 114.488 114.554 -0.044 0.000 3.215 611 T HA 0.143 4.492 4.350 -0.001 0.000 0.271 611 T C 1.380 176.075 174.700 -0.009 0.000 1.012 611 T CA 0.208 62.287 62.100 -0.035 0.000 0.899 611 T CB -0.382 68.466 68.868 -0.033 0.000 1.089 611 T HN 0.651 nan 8.240 nan 0.000 0.552 612 T N -1.921 112.632 114.554 -0.003 0.000 3.086 612 T HA 0.122 4.472 4.350 -0.001 0.000 0.250 612 T C 0.624 175.331 174.700 0.011 0.000 1.074 612 T CA -0.410 61.689 62.100 -0.001 0.000 0.988 612 T CB -0.505 68.352 68.868 -0.019 0.000 0.988 612 T HN 0.537 nan 8.240 nan 0.000 0.530 613 H N 2.788 121.828 119.070 -0.050 0.000 2.848 613 H HA 0.131 4.687 4.556 -0.001 0.000 0.341 613 H C -1.730 173.591 175.328 -0.011 0.000 1.060 613 H CA -1.419 54.603 56.048 -0.043 0.000 1.444 613 H CB 1.558 31.279 29.762 -0.069 0.000 1.446 613 H HN -0.012 nan 8.280 nan 0.000 0.583 614 P HA -0.217 nan 4.420 nan 0.000 0.217 614 P C 1.664 179.065 177.300 0.169 0.000 1.158 614 P CA 1.589 64.663 63.100 -0.044 0.000 0.887 614 P CB 0.179 31.779 31.700 -0.166 0.000 0.792 615 I N -1.461 119.339 120.570 0.383 0.000 2.226 615 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 615 I C 2.152 178.423 176.117 0.256 0.000 1.100 615 I CA 1.718 63.221 61.300 0.339 0.000 1.374 615 I CB -1.108 37.097 38.000 0.343 0.000 1.057 615 I HN 0.008 nan 8.210 nan 0.000 0.413 616 T N 0.593 115.258 114.554 0.185 0.000 2.684 616 T HA -0.219 4.130 4.350 -0.001 0.000 0.267 616 T C 1.895 176.650 174.700 0.092 0.000 1.036 616 T CA 1.484 63.629 62.100 0.075 0.000 1.148 616 T CB -0.204 68.677 68.868 0.021 0.000 0.863 616 T HN 0.293 nan 8.240 nan 0.000 0.436 617 K N -0.023 120.439 120.400 0.104 0.000 2.103 617 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 617 K C 2.119 178.788 176.600 0.114 0.000 1.048 617 K CA 1.337 57.674 56.287 0.083 0.000 0.930 617 K CB -0.325 32.215 32.500 0.067 0.000 0.716 617 K HN 0.371 nan 8.250 nan 0.000 0.444 618 Y N 1.645 121.969 120.300 0.041 0.000 2.181 618 Y HA -0.211 4.338 4.550 -0.001 0.000 0.288 618 Y C 1.777 177.704 175.900 0.046 0.000 1.146 618 Y CA 1.246 59.368 58.100 0.036 0.000 1.164 618 Y CB -0.033 38.450 38.460 0.039 0.000 0.982 618 Y HN -0.082 nan 8.280 nan 0.000 0.515 619 I N 0.147 120.722 120.570 0.009 0.000 2.179 619 I HA -0.346 3.824 4.170 -0.001 0.000 0.242 619 I C 2.391 178.506 176.117 -0.004 0.000 1.088 619 I CA 1.708 62.993 61.300 -0.025 0.000 1.357 619 I CB -1.319 36.781 38.000 0.167 0.000 1.051 619 I HN 0.373 nan 8.210 nan 0.000 0.409 620 M N 0.616 120.229 119.600 0.022 0.000 2.108 620 M HA -0.191 4.289 4.480 -0.001 0.000 0.261 620 M C 2.440 178.722 176.300 -0.029 0.000 1.066 620 M CA 2.189 57.501 55.300 0.019 0.000 1.107 620 M CB -0.515 32.094 32.600 0.016 0.000 1.356 620 M HN 0.256 nan 8.290 nan 0.000 0.406 621 A N -0.705 122.073 122.820 -0.070 0.000 1.969 621 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 621 A C 2.215 179.715 177.584 -0.140 0.000 1.169 621 A CA 1.446 53.427 52.037 -0.093 0.000 0.635 621 A CB -1.154 17.800 19.000 -0.077 0.000 0.810 621 A HN 0.629 nan 8.150 nan 0.000 0.445 622 C N -0.950 118.217 119.300 -0.223 0.000 2.432 622 C HA -0.009 4.451 4.460 -0.001 0.000 0.280 622 C C 2.749 177.767 174.990 0.046 0.000 1.353 622 C CA 1.202 60.119 59.018 -0.169 0.000 1.766 622 C CB -1.273 26.267 27.740 -0.332 0.000 1.924 622 C HN 0.642 nan 8.230 nan 0.000 0.509 623 M N -0.097 119.515 119.600 0.021 0.000 2.394 623 M HA -0.044 4.435 4.480 -0.001 0.000 0.266 623 M C 2.251 178.430 176.300 -0.200 0.000 1.098 623 M CA 1.027 56.230 55.300 -0.161 0.000 1.149 623 M CB -0.400 32.125 32.600 -0.126 0.000 1.369 623 M HN 0.201 nan 8.290 nan 0.000 0.450 624 S N 0.663 116.292 115.700 -0.117 0.000 2.419 624 S HA 0.138 4.608 4.470 -0.001 0.000 0.233 624 S C 0.747 175.282 174.600 -0.109 0.000 1.016 624 S CA 0.856 58.995 58.200 -0.103 0.000 0.974 624 S CB -0.172 62.988 63.200 -0.066 0.000 0.786 624 S HN 0.563 nan 8.310 nan 0.000 0.492 625 A N 0.000 122.755 122.820 -0.108 0.000 2.254 625 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 625 A CA 0.000 51.980 52.037 -0.095 0.000 0.836 625 A CB 0.000 18.961 19.000 -0.066 0.000 0.831 625 A HN 0.000 nan 8.150 nan 0.000 0.486