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 3kqk_1_B 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 IMACMS 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 0.000 174.540 174.600 -0.101 0.000 1.055 189 S CA 0.000 58.143 58.200 -0.096 0.000 1.107 189 S CB 0.000 63.154 63.200 -0.076 0.000 0.593 190 P HA 0.380 nan 4.420 nan 0.000 0.272 190 P C -2.763 174.514 177.300 -0.038 0.000 1.254 190 P CA -0.643 62.395 63.100 -0.103 0.000 0.795 190 P CB -0.336 31.267 31.700 -0.162 0.000 1.022 191 P HA 0.114 nan 4.420 nan 0.000 0.261 191 P C -0.721 176.625 177.300 0.077 0.000 1.183 191 P CA 0.340 63.452 63.100 0.019 0.000 0.761 191 P CB 0.019 31.709 31.700 -0.016 0.000 0.785 192 A N 3.861 126.701 122.820 0.033 0.000 2.462 192 A HA 0.167 4.479 4.320 -0.013 0.000 0.243 192 A C 0.195 177.770 177.584 -0.016 0.000 1.076 192 A CA -0.432 51.635 52.037 0.051 0.000 0.773 192 A CB -0.003 19.012 19.000 0.025 0.000 1.010 192 A HN 0.425 nan 8.150 nan 0.000 0.493 193 V N 4.924 124.796 119.914 -0.070 0.000 2.434 193 V HA 0.076 4.188 4.120 -0.013 0.000 0.281 193 V C -1.811 174.189 176.094 -0.158 0.000 1.005 193 V CA -0.536 61.607 62.300 -0.262 0.000 1.089 193 V CB -0.495 30.973 31.823 -0.592 0.000 0.978 193 V HN 0.767 nan 8.190 nan 0.000 0.474 194 P HA 0.203 nan 4.420 nan 0.000 0.272 194 P C 0.651 177.907 177.300 -0.074 0.000 1.230 194 P CA -0.336 62.703 63.100 -0.101 0.000 0.788 194 P CB 0.652 32.280 31.700 -0.120 0.000 0.949 195 Q N -0.644 119.138 119.800 -0.031 0.000 2.230 195 Q HA -0.003 4.329 4.340 -0.013 0.000 0.202 195 Q C 0.080 176.082 176.000 0.005 0.000 0.963 195 Q CA 1.087 56.888 55.803 -0.004 0.000 0.866 195 Q CB -0.031 28.712 28.738 0.008 0.000 0.931 195 Q HN 0.486 nan 8.270 nan 0.000 0.452 196 T N 0.251 114.805 114.554 0.000 0.000 2.855 196 T HA 0.269 4.612 4.350 -0.013 0.000 0.281 196 T C -0.543 174.180 174.700 0.039 0.000 1.007 196 T CA -0.715 61.407 62.100 0.038 0.000 1.009 196 T CB 0.883 69.775 68.868 0.040 0.000 0.983 196 T HN 0.080 nan 8.240 nan 0.000 0.455 197 F N 2.957 122.880 119.950 -0.045 0.000 2.647 197 F HA 0.107 4.626 4.527 -0.013 0.000 0.363 197 F C 0.544 176.306 175.800 -0.063 0.000 1.130 197 F CA 0.854 58.819 58.000 -0.057 0.000 1.351 197 F CB 0.364 39.337 39.000 -0.045 0.000 1.026 197 F HN 0.514 nan 8.300 nan 0.000 0.607 198 Q N 3.840 123.142 119.800 -0.830 0.000 2.503 198 Q HA 0.433 4.765 4.340 -0.013 0.000 0.268 198 Q C -2.269 173.359 176.000 -0.620 0.000 0.982 198 Q CA -0.866 54.666 55.803 -0.451 0.000 0.907 198 Q CB 1.899 30.480 28.738 -0.260 0.000 1.467 198 Q HN 0.522 nan 8.270 nan 0.000 0.394 199 V N 1.962 121.688 119.914 -0.314 0.000 2.370 199 V HA 0.867 4.979 4.120 -0.013 0.000 0.283 199 V C -0.360 175.552 176.094 -0.304 0.000 1.023 199 V CA -0.155 61.970 62.300 -0.291 0.000 0.857 199 V CB 1.047 32.782 31.823 -0.147 0.000 0.985 199 V HN 0.774 nan 8.190 nan 0.000 0.443 200 A N 4.248 126.867 122.820 -0.335 0.000 2.413 200 A HA 0.807 5.119 4.320 -0.013 0.000 0.307 200 A C -0.761 176.600 177.584 -0.372 0.000 1.087 200 A CA -0.661 51.192 52.037 -0.306 0.000 0.750 200 A CB 1.165 20.049 19.000 -0.194 0.000 1.296 200 A HN 0.840 nan 8.150 nan 0.000 0.423 201 H N 0.683 119.674 119.070 -0.132 0.000 2.467 201 H HA 0.504 5.052 4.556 -0.014 0.000 0.331 201 H C -1.352 173.860 175.328 -0.194 0.000 1.120 201 H CA -0.326 55.629 56.048 -0.155 0.000 1.270 201 H CB 1.891 31.497 29.762 -0.261 0.000 1.466 201 H HN 0.431 nan 8.280 nan 0.000 0.504 202 L N 4.157 125.396 121.223 0.028 0.000 2.417 202 L HA 0.199 4.531 4.340 -0.013 0.000 0.259 202 L C -0.747 176.214 176.870 0.151 0.000 1.023 202 L CA -0.233 54.619 54.840 0.019 0.000 0.901 202 L CB 0.097 42.170 42.059 0.023 0.000 1.227 202 L HN 0.604 nan 8.230 nan 0.000 0.454 203 H N 4.500 123.583 119.070 0.022 0.000 2.908 203 H HA 0.700 5.248 4.556 -0.013 0.000 0.269 203 H C -0.221 175.099 175.328 -0.014 0.000 1.303 203 H CA -0.435 55.612 56.048 -0.003 0.000 1.341 203 H CB 0.749 30.501 29.762 -0.017 0.000 1.519 203 H HN 0.701 nan 8.280 nan 0.000 0.505 204 A N 4.785 127.663 122.820 0.096 0.000 2.386 204 A HA 0.468 4.780 4.320 -0.013 0.000 0.311 204 A C -2.407 175.184 177.584 0.011 0.000 1.068 204 A CA -1.737 50.324 52.037 0.040 0.000 0.743 204 A CB 1.399 20.413 19.000 0.023 0.000 1.258 204 A HN 0.390 nan 8.150 nan 0.000 0.429 205 P HA 0.256 nan 4.420 nan 0.000 0.274 205 P C -0.411 176.881 177.300 -0.013 0.000 1.260 205 P CA 0.431 63.520 63.100 -0.017 0.000 0.793 205 P CB 0.089 31.783 31.700 -0.011 0.000 1.048 206 T N -0.713 113.828 114.554 -0.022 0.000 2.713 206 T HA -0.129 4.213 4.350 -0.013 0.000 0.482 206 T C 0.806 175.506 174.700 0.000 0.000 0.789 206 T CA 0.865 62.957 62.100 -0.014 0.000 2.526 206 T CB -1.871 66.995 68.868 -0.004 0.000 1.658 206 T HN 0.867 nan 8.240 nan 0.000 0.523 207 G N 1.588 110.392 108.800 0.008 0.000 2.472 207 G HA2 0.379 4.331 3.960 -0.013 0.000 0.291 207 G HA3 0.379 4.331 3.960 -0.013 0.000 0.291 207 G C 0.867 175.814 174.900 0.077 0.000 0.898 207 G CA 0.231 45.356 45.100 0.041 0.000 1.645 207 G HN 1.208 nan 8.290 nan 0.000 0.459 208 S N 0.416 116.144 115.700 0.045 0.000 4.738 208 S HA 0.064 4.526 4.470 -0.013 0.000 0.176 208 S C 2.101 176.680 174.600 -0.035 0.000 1.108 208 S CA 0.932 59.168 58.200 0.061 0.000 1.277 208 S CB -0.454 62.767 63.200 0.036 0.000 1.680 208 S HN 0.831 nan 8.310 nan 0.000 0.502 209 G N 3.589 112.373 108.800 -0.026 0.000 2.422 209 G HA2 -0.162 3.790 3.960 -0.013 0.000 0.218 209 G HA3 -0.162 3.790 3.960 -0.013 0.000 0.218 209 G C 1.348 176.220 174.900 -0.047 0.000 1.146 209 G CA 1.172 46.258 45.100 -0.023 0.000 0.769 209 G HN 0.823 nan 8.290 nan 0.000 0.547 210 K N 0.642 121.011 120.400 -0.051 0.000 2.519 210 K HA -0.007 4.305 4.320 -0.013 0.000 0.196 210 K C 1.611 178.142 176.600 -0.115 0.000 1.041 210 K CA 1.517 57.768 56.287 -0.060 0.000 0.954 210 K CB -0.058 32.425 32.500 -0.029 0.000 0.774 210 K HN 0.381 nan 8.250 nan 0.000 0.480 211 S N -0.801 114.779 115.700 -0.199 0.000 2.846 211 S HA 0.115 4.577 4.470 -0.013 0.000 0.249 211 S C 0.891 175.342 174.600 -0.249 0.000 1.028 211 S CA 0.013 58.015 58.200 -0.330 0.000 1.043 211 S CB 0.534 63.332 63.200 -0.670 0.000 0.990 211 S HN 0.439 nan 8.310 nan 0.000 0.564 212 T N -0.522 113.971 114.554 -0.101 0.000 3.467 212 T HA 0.343 4.685 4.350 -0.013 0.000 0.258 212 T C 1.423 176.164 174.700 0.069 0.000 0.999 212 T CA -0.050 62.092 62.100 0.069 0.000 1.148 212 T CB -0.321 68.619 68.868 0.120 0.000 1.186 212 T HN 0.146 nan 8.240 nan 0.000 0.401 213 K N 1.164 121.605 120.400 0.068 0.000 2.062 213 K HA 0.150 4.462 4.320 -0.013 0.000 0.205 213 K C 2.287 178.846 176.600 -0.070 0.000 1.051 213 K CA 1.136 57.450 56.287 0.045 0.000 0.941 213 K CB -0.425 32.113 32.500 0.063 0.000 0.719 213 K HN 0.139 nan 8.250 nan 0.000 0.440 214 V N 2.359 122.222 119.914 -0.085 0.000 2.233 214 V HA -0.202 3.910 4.120 -0.013 0.000 0.247 214 V C -0.908 175.108 176.094 -0.130 0.000 1.050 214 V CA 1.972 64.183 62.300 -0.149 0.000 1.010 214 V CB -1.179 30.593 31.823 -0.085 0.000 0.637 214 V HN 0.272 nan 8.190 nan 0.000 0.444 215 P HA -0.140 nan 4.420 nan 0.000 0.218 215 P C 1.513 178.799 177.300 -0.023 0.000 1.149 215 P CA 2.104 65.216 63.100 0.021 0.000 0.817 215 P CB -0.040 31.600 31.700 -0.100 0.000 0.785 216 A N 0.567 123.303 122.820 -0.139 0.000 1.969 216 A HA 0.013 4.325 4.320 -0.013 0.000 0.218 216 A C 2.488 179.990 177.584 -0.138 0.000 1.169 216 A CA 1.854 53.739 52.037 -0.253 0.000 0.635 216 A CB -1.394 17.174 19.000 -0.719 0.000 0.810 216 A HN 0.240 nan 8.150 nan 0.000 0.445 217 A N -1.361 121.373 122.820 -0.144 0.000 1.898 217 A HA -0.009 4.303 4.320 -0.013 0.000 0.216 217 A C 2.037 179.583 177.584 -0.064 0.000 1.181 217 A CA 1.412 53.364 52.037 -0.142 0.000 0.620 217 A CB -0.719 18.126 19.000 -0.259 0.000 0.819 217 A HN 0.532 nan 8.150 nan 0.000 0.442 218 Y N -0.105 120.203 120.300 0.013 0.000 2.293 218 Y HA 0.011 4.553 4.550 -0.013 0.000 0.291 218 Y C 2.831 178.810 175.900 0.133 0.000 1.137 218 Y CA 0.406 58.566 58.100 0.099 0.000 1.202 218 Y CB -0.644 37.830 38.460 0.024 0.000 0.990 218 Y HN 0.324 nan 8.280 nan 0.000 0.537 219 A N -0.104 122.830 122.820 0.189 0.000 1.968 219 A HA 0.015 4.327 4.320 -0.013 0.000 0.217 219 A C 2.328 179.945 177.584 0.055 0.000 1.169 219 A CA 1.273 53.373 52.037 0.105 0.000 0.638 219 A CB -1.024 18.005 19.000 0.047 0.000 0.812 219 A HN 0.321 nan 8.150 nan 0.000 0.446 220 A N -1.254 121.590 122.820 0.040 0.000 2.248 220 A HA -0.040 4.272 4.320 -0.013 0.000 0.210 220 A C 1.697 179.283 177.584 0.003 0.000 1.174 220 A CA 1.137 53.184 52.037 0.016 0.000 0.750 220 A CB -0.305 18.702 19.000 0.011 0.000 0.780 220 A HN 0.623 nan 8.150 nan 0.000 0.478 221 Q N -1.736 118.072 119.800 0.013 0.000 2.159 221 Q HA 0.293 4.625 4.340 -0.013 0.000 0.217 221 Q C 0.753 176.561 176.000 -0.320 0.000 0.818 221 Q CA 0.226 55.974 55.803 -0.091 0.000 1.008 221 Q CB 0.569 29.328 28.738 0.035 0.000 1.148 221 Q HN 0.803 nan 8.270 nan 0.000 0.491 222 G N 1.033 109.723 108.800 -0.182 0.000 2.176 222 G HA2 -0.283 3.669 3.960 -0.013 0.000 0.252 222 G HA3 -0.283 3.669 3.960 -0.013 0.000 0.252 222 G C -0.633 174.125 174.900 -0.237 0.000 1.024 222 G CA -0.012 44.965 45.100 -0.204 0.000 0.755 222 G HN 0.282 nan 8.290 nan 0.000 0.507 223 Y N 0.607 120.924 120.300 0.028 0.000 2.353 223 Y HA 0.442 4.983 4.550 -0.014 0.000 0.340 223 Y C 1.059 176.968 175.900 0.015 0.000 0.972 223 Y CA -1.145 56.961 58.100 0.010 0.000 1.157 223 Y CB 1.090 39.547 38.460 -0.004 0.000 1.157 223 Y HN 0.008 nan 8.280 nan 0.000 0.495 224 K N 3.492 123.998 120.400 0.176 0.000 2.402 224 K HA 0.260 4.572 4.320 -0.013 0.000 0.285 224 K C -0.738 175.981 176.600 0.199 0.000 1.054 224 K CA -0.036 56.346 56.287 0.157 0.000 1.001 224 K CB 0.427 32.986 32.500 0.099 0.000 0.946 224 K HN 0.348 nan 8.250 nan 0.000 0.473 225 V N 4.721 124.714 119.914 0.130 0.000 2.581 225 V HA 0.367 4.479 4.120 -0.013 0.000 0.303 225 V C -0.576 175.399 176.094 -0.198 0.000 1.041 225 V CA -1.090 61.189 62.300 -0.035 0.000 0.907 225 V CB 1.655 33.430 31.823 -0.080 0.000 0.994 225 V HN 0.535 nan 8.190 nan 0.000 0.442 226 L N 5.438 126.366 121.223 -0.492 0.000 2.349 226 L HA 0.735 5.067 4.340 -0.013 0.000 0.278 226 L C -0.780 175.717 176.870 -0.622 0.000 0.996 226 L CA -0.034 54.332 54.840 -0.789 0.000 0.825 226 L CB 1.813 42.998 42.059 -1.456 0.000 1.243 226 L HN 0.420 nan 8.230 nan 0.000 0.412 227 V N 6.634 126.159 119.914 -0.648 0.000 2.370 227 V HA 0.453 4.565 4.120 -0.013 0.000 0.283 227 V C 0.011 175.805 176.094 -0.501 0.000 1.023 227 V CA -0.434 61.513 62.300 -0.588 0.000 0.857 227 V CB 1.391 32.739 31.823 -0.793 0.000 0.985 227 V HN 0.648 nan 8.190 nan 0.000 0.443 228 L N 5.452 126.368 121.223 -0.511 0.000 2.309 228 L HA 0.625 4.957 4.340 -0.013 0.000 0.282 228 L C -0.010 176.482 176.870 -0.630 0.000 1.036 228 L CA -0.265 54.155 54.840 -0.699 0.000 0.806 228 L CB 1.379 42.804 42.059 -1.057 0.000 1.220 228 L HN 0.580 nan 8.230 nan 0.000 0.429 229 N N 2.961 121.337 118.700 -0.540 0.000 2.235 229 N HA 0.332 5.064 4.740 -0.013 0.000 0.293 229 N C -2.113 173.330 175.510 -0.112 0.000 1.083 229 N CA -1.179 51.758 53.050 -0.188 0.000 0.801 229 N CB 3.230 41.784 38.487 0.112 0.000 1.559 229 N HN 0.247 nan 8.380 nan 0.000 0.472 230 P HA -0.080 nan 4.420 nan 0.000 0.217 230 P C 0.645 177.990 177.300 0.076 0.000 1.151 230 P CA 0.860 64.078 63.100 0.197 0.000 0.828 230 P CB 0.389 32.188 31.700 0.165 0.000 0.788 231 S N -0.729 115.005 115.700 0.056 0.000 2.548 231 S HA 0.169 4.631 4.470 -0.013 0.000 0.277 231 S C 1.348 175.953 174.600 0.008 0.000 1.315 231 S CA -0.672 57.541 58.200 0.022 0.000 1.050 231 S CB 0.578 63.782 63.200 0.006 0.000 0.918 231 S HN -0.212 nan 8.310 nan 0.000 0.497 232 V N 5.424 125.337 119.914 -0.002 0.000 2.302 232 V HA -0.035 4.077 4.120 -0.013 0.000 0.243 232 V C 2.691 178.771 176.094 -0.025 0.000 1.036 232 V CA 2.064 64.361 62.300 -0.005 0.000 1.020 232 V CB -1.388 30.433 31.823 -0.004 0.000 0.657 232 V HN 0.989 nan 8.190 nan 0.000 0.453 233 A N 0.273 123.071 122.820 -0.038 0.000 1.865 233 A HA -0.207 4.105 4.320 -0.013 0.000 0.217 233 A C 2.455 179.949 177.584 -0.149 0.000 1.191 233 A CA 2.454 54.449 52.037 -0.069 0.000 0.623 233 A CB -1.044 17.923 19.000 -0.055 0.000 0.826 233 A HN 0.588 nan 8.150 nan 0.000 0.444 234 A N -0.977 121.734 122.820 -0.182 0.000 1.884 234 A HA -0.194 4.118 4.320 -0.013 0.000 0.219 234 A C 2.338 179.691 177.584 -0.386 0.000 1.197 234 A CA 2.705 54.501 52.037 -0.402 0.000 0.637 234 A CB -1.555 17.313 19.000 -0.220 0.000 0.827 234 A HN 0.479 nan 8.150 nan 0.000 0.450 235 T N 0.445 114.977 114.554 -0.037 0.000 2.684 235 T HA -0.122 4.221 4.350 -0.013 0.000 0.267 235 T C 1.833 176.539 174.700 0.011 0.000 1.036 235 T CA 1.524 63.700 62.100 0.127 0.000 1.148 235 T CB -0.436 68.500 68.868 0.113 0.000 0.863 235 T HN 0.368 nan 8.240 nan 0.000 0.436 236 L N 0.576 121.773 121.223 -0.044 0.000 2.042 236 L HA -0.054 4.278 4.340 -0.013 0.000 0.210 236 L C 3.007 179.820 176.870 -0.096 0.000 1.076 236 L CA 1.459 56.269 54.840 -0.050 0.000 0.749 236 L CB -0.973 41.062 42.059 -0.040 0.000 0.893 236 L HN 0.386 nan 8.230 nan 0.000 0.432 237 G N -0.642 108.050 108.800 -0.180 0.000 2.408 237 G HA2 -0.243 3.709 3.960 -0.013 0.000 0.217 237 G HA3 -0.243 3.709 3.960 -0.013 0.000 0.217 237 G C 1.306 176.102 174.900 -0.174 0.000 1.150 237 G CA 0.236 45.210 45.100 -0.210 0.000 0.776 237 G HN 0.162 nan 8.290 nan 0.000 0.542 238 F N 1.856 121.688 119.950 -0.196 0.000 2.216 238 F HA 0.060 4.579 4.527 -0.014 0.000 0.300 238 F C 2.766 178.260 175.800 -0.510 0.000 1.085 238 F CA 0.512 58.297 58.000 -0.358 0.000 1.326 238 F CB -0.769 37.931 39.000 -0.499 0.000 1.027 238 F HN 0.178 nan 8.300 nan 0.000 0.497 239 G N -0.621 108.013 108.800 -0.277 0.000 2.404 239 G HA2 -0.119 3.833 3.960 -0.013 0.000 0.215 239 G HA3 -0.119 3.833 3.960 -0.013 0.000 0.215 239 G C 1.939 176.808 174.900 -0.051 0.000 1.174 239 G CA 0.773 45.742 45.100 -0.218 0.000 0.780 239 G HN 0.430 nan 8.290 nan 0.000 0.537 240 A N 0.013 122.823 122.820 -0.016 0.000 1.902 240 A HA -0.063 4.249 4.320 -0.013 0.000 0.217 240 A C 2.203 179.818 177.584 0.053 0.000 1.181 240 A CA 1.774 53.820 52.037 0.014 0.000 0.623 240 A CB -0.685 18.319 19.000 0.008 0.000 0.818 240 A HN 0.516 nan 8.150 nan 0.000 0.443 241 Y N -0.085 120.198 120.300 -0.029 0.000 2.163 241 Y HA -0.199 4.341 4.550 -0.016 0.000 0.288 241 Y C 2.302 178.227 175.900 0.041 0.000 1.136 241 Y CA 2.088 60.194 58.100 0.010 0.000 1.147 241 Y CB -0.216 38.272 38.460 0.046 0.000 0.987 241 Y HN 0.201 nan 8.280 nan 0.000 0.509 242 M N -0.409 119.298 119.600 0.179 0.000 2.202 242 M HA -0.225 4.247 4.480 -0.013 0.000 0.262 242 M C 2.499 178.823 176.300 0.040 0.000 1.063 242 M CA 1.691 57.086 55.300 0.159 0.000 1.097 242 M CB -1.556 31.164 32.600 0.200 0.000 1.382 242 M HN 0.373 nan 8.290 nan 0.000 0.413 243 S N 0.608 116.309 115.700 0.002 0.000 2.370 243 S HA -0.150 4.312 4.470 -0.013 0.000 0.226 243 S C 1.816 176.381 174.600 -0.058 0.000 1.033 243 S CA 1.437 59.632 58.200 -0.008 0.000 1.011 243 S CB 0.066 63.263 63.200 -0.006 0.000 0.852 243 S HN 0.560 nan 8.310 nan 0.000 0.457 244 K N 0.344 120.664 120.400 -0.134 0.000 2.284 244 K HA 0.329 4.641 4.320 -0.013 0.000 0.198 244 K C 2.211 178.646 176.600 -0.275 0.000 1.048 244 K CA 0.689 56.874 56.287 -0.170 0.000 0.987 244 K CB -0.126 32.278 32.500 -0.159 0.000 0.800 244 K HN 0.319 nan 8.250 nan 0.000 0.486 245 A N 1.301 123.844 122.820 -0.462 0.000 2.016 245 A HA -0.080 4.232 4.320 -0.013 0.000 0.217 245 A C 1.197 178.396 177.584 -0.641 0.000 1.162 245 A CA 0.912 52.554 52.037 -0.658 0.000 0.662 245 A CB -0.242 18.054 19.000 -1.173 0.000 0.812 245 A HN 0.283 nan 8.150 nan 0.000 0.450 246 H N -2.226 116.767 119.070 -0.128 0.000 3.052 246 H HA 0.248 4.797 4.556 -0.012 0.000 0.257 246 H C 1.301 176.610 175.328 -0.032 0.000 1.193 246 H CA 0.245 56.264 56.048 -0.048 0.000 1.072 246 H CB 0.223 29.985 29.762 0.000 0.000 1.685 246 H HN 0.569 nan 8.280 nan 0.000 0.630 247 G N 2.254 111.065 108.800 0.018 0.000 2.258 247 G HA2 -0.296 3.656 3.960 -0.013 0.000 0.274 247 G HA3 -0.296 3.656 3.960 -0.013 0.000 0.274 247 G C 0.258 175.183 174.900 0.043 0.000 1.021 247 G CA 0.825 45.933 45.100 0.013 0.000 0.798 247 G HN 0.522 nan 8.290 nan 0.000 0.507 248 I N -0.237 120.376 120.570 0.072 0.000 2.439 248 I HA 0.418 4.580 4.170 -0.013 0.000 0.283 248 I C -1.118 175.046 176.117 0.078 0.000 1.023 248 I CA -1.040 60.306 61.300 0.076 0.000 1.100 248 I CB 1.095 39.150 38.000 0.092 0.000 1.238 248 I HN -0.053 nan 8.210 nan 0.000 0.445 249 D N 10.391 130.828 120.400 0.062 0.000 2.336 249 D HA 0.271 4.903 4.640 -0.013 0.000 0.249 249 D C -2.238 174.117 176.300 0.091 0.000 1.213 249 D CA -0.684 53.355 54.000 0.064 0.000 0.870 249 D CB 0.928 41.756 40.800 0.046 0.000 1.076 249 D HN 0.356 nan 8.370 nan 0.000 0.483 250 P HA 0.127 nan 4.420 nan 0.000 0.278 250 P C -0.545 176.852 177.300 0.161 0.000 1.266 250 P CA -0.737 62.474 63.100 0.186 0.000 0.807 250 P CB 1.043 32.949 31.700 0.344 0.000 1.094 251 N N 0.776 119.577 118.700 0.169 0.000 2.529 251 N HA 0.253 4.985 4.740 -0.013 0.000 0.278 251 N C -0.264 175.345 175.510 0.165 0.000 1.146 251 N CA -0.007 53.127 53.050 0.140 0.000 0.980 251 N CB 0.476 39.043 38.487 0.133 0.000 1.124 251 N HN 0.309 nan 8.380 nan 0.000 0.458 252 I N 2.078 122.724 120.570 0.126 0.000 2.418 252 I HA 0.325 4.487 4.170 -0.013 0.000 0.287 252 I C 0.114 176.290 176.117 0.098 0.000 1.008 252 I CA -0.436 60.938 61.300 0.123 0.000 1.104 252 I CB 1.375 39.428 38.000 0.088 0.000 1.264 252 I HN 0.260 nan 8.210 nan 0.000 0.438 253 R N 4.284 124.841 120.500 0.096 0.000 2.388 253 R HA 0.657 4.989 4.340 -0.013 0.000 0.314 253 R C -0.178 176.162 176.300 0.066 0.000 0.959 253 R CA -0.476 55.673 56.100 0.081 0.000 0.851 253 R CB 2.342 32.698 30.300 0.093 0.000 1.168 253 R HN 0.809 nan 8.270 nan 0.000 0.472 254 T N -2.295 112.293 114.554 0.056 0.000 2.654 254 T HA 0.416 4.758 4.350 -0.013 0.000 0.289 254 T C 1.044 175.769 174.700 0.040 0.000 1.062 254 T CA -0.305 61.821 62.100 0.043 0.000 1.041 254 T CB 1.427 70.314 68.868 0.032 0.000 1.417 254 T HN 0.357 nan 8.240 nan 0.000 0.510 255 G N 0.099 108.915 108.800 0.027 0.000 2.424 255 G HA2 -0.031 3.921 3.960 -0.013 0.000 0.214 255 G HA3 -0.031 3.921 3.960 -0.013 0.000 0.214 255 G C 1.590 176.508 174.900 0.030 0.000 1.202 255 G CA 1.341 46.455 45.100 0.025 0.000 0.793 255 G HN 1.242 nan 8.290 nan 0.000 0.534 256 V N -1.824 118.104 119.914 0.024 0.000 2.427 256 V HA 0.271 4.383 4.120 -0.013 0.000 0.248 256 V C 1.201 177.313 176.094 0.030 0.000 1.051 256 V CA 1.317 63.633 62.300 0.026 0.000 1.048 256 V CB -0.396 31.439 31.823 0.020 0.000 0.666 256 V HN 0.237 nan 8.190 nan 0.000 0.456 257 R N -0.852 119.666 120.500 0.031 0.000 2.698 257 R HA 0.617 4.949 4.340 -0.013 0.000 0.275 257 R C -1.524 174.800 176.300 0.041 0.000 1.001 257 R CA -0.258 55.862 56.100 0.034 0.000 0.896 257 R CB 2.430 32.747 30.300 0.029 0.000 1.218 257 R HN 0.371 nan 8.270 nan 0.000 0.462 258 T N 4.161 118.742 114.554 0.044 0.000 2.965 258 T HA 0.435 4.777 4.350 -0.013 0.000 0.306 258 T C -0.448 174.282 174.700 0.051 0.000 0.991 258 T CA -0.456 61.676 62.100 0.052 0.000 1.001 258 T CB 0.616 69.517 68.868 0.055 0.000 0.984 258 T HN 0.340 nan 8.240 nan 0.000 0.446 259 I N 2.700 123.303 120.570 0.056 0.000 2.412 259 I HA 0.472 4.634 4.170 -0.013 0.000 0.296 259 I C 0.110 176.265 176.117 0.062 0.000 0.987 259 I CA -0.640 60.692 61.300 0.054 0.000 1.180 259 I CB 1.865 39.896 38.000 0.051 0.000 1.340 259 I HN 0.467 nan 8.210 nan 0.000 0.455 260 T N 2.507 117.093 114.554 0.054 0.000 2.812 260 T HA 0.311 4.653 4.350 -0.013 0.000 0.282 260 T C 0.612 175.341 174.700 0.049 0.000 0.990 260 T CA -0.543 61.591 62.100 0.055 0.000 0.960 260 T CB 1.534 70.430 68.868 0.047 0.000 0.948 260 T HN 0.820 nan 8.240 nan 0.000 0.438 261 T N -1.182 113.404 114.554 0.054 0.000 2.975 261 T HA 0.421 4.763 4.350 -0.013 0.000 0.261 261 T C 1.724 176.449 174.700 0.041 0.000 0.984 261 T CA 0.635 62.763 62.100 0.047 0.000 0.911 261 T CB 0.125 69.025 68.868 0.054 0.000 1.127 261 T HN 1.076 nan 8.240 nan 0.000 0.514 262 G N 1.681 110.507 108.800 0.044 0.000 2.179 262 G HA2 -0.045 3.907 3.960 -0.013 0.000 0.260 262 G HA3 -0.045 3.907 3.960 -0.013 0.000 0.260 262 G C 0.407 175.329 174.900 0.037 0.000 0.977 262 G CA -0.010 45.109 45.100 0.032 0.000 0.641 262 G HN 1.271 nan 8.290 nan 0.000 0.533 263 A N 0.992 123.844 122.820 0.054 0.000 2.425 263 A HA 0.642 4.954 4.320 -0.013 0.000 0.242 263 A C 0.220 177.844 177.584 0.067 0.000 1.077 263 A CA -0.107 51.966 52.037 0.060 0.000 0.781 263 A CB 0.508 19.555 19.000 0.077 0.000 1.020 263 A HN 0.188 nan 8.150 nan 0.000 0.494 264 P HA -0.064 nan 4.420 nan 0.000 0.220 264 P C 0.217 177.578 177.300 0.101 0.000 1.148 264 P CA 1.115 64.256 63.100 0.068 0.000 0.803 264 P CB 0.035 31.766 31.700 0.052 0.000 0.782 265 I N -0.153 120.471 120.570 0.089 0.000 2.428 265 I HA 0.223 4.385 4.170 -0.013 0.000 0.296 265 I C 0.045 176.211 176.117 0.083 0.000 0.985 265 I CA -0.225 61.108 61.300 0.054 0.000 1.260 265 I CB 1.645 39.675 38.000 0.050 0.000 1.389 265 I HN -0.257 nan 8.210 nan 0.000 0.484 266 T N 4.797 119.339 114.554 -0.020 0.000 2.937 266 T HA 0.425 4.767 4.350 -0.013 0.000 0.297 266 T C -1.043 173.557 174.700 -0.166 0.000 0.991 266 T CA -0.510 61.605 62.100 0.025 0.000 0.990 266 T CB 0.701 69.651 68.868 0.137 0.000 0.991 266 T HN 0.143 nan 8.240 nan 0.000 0.440 267 Y N 1.703 121.992 120.300 -0.020 0.000 2.328 267 Y HA 0.639 5.182 4.550 -0.012 0.000 0.337 267 Y C 0.703 176.575 175.900 -0.047 0.000 1.008 267 Y CA -0.239 57.834 58.100 -0.045 0.000 1.129 267 Y CB 1.838 40.316 38.460 0.030 0.000 1.185 267 Y HN 0.611 nan 8.280 nan 0.000 0.476 268 S N 1.488 117.183 115.700 -0.008 0.000 2.556 268 S HA 0.591 5.053 4.470 -0.013 0.000 0.271 268 S C -0.661 173.864 174.600 -0.124 0.000 1.135 268 S CA -0.754 57.425 58.200 -0.034 0.000 0.858 268 S CB 0.942 64.115 63.200 -0.045 0.000 1.114 268 S HN 0.687 nan 8.310 nan 0.000 0.468 269 T N 1.542 116.056 114.554 -0.067 0.000 2.899 269 T HA 0.420 4.762 4.350 -0.013 0.000 0.284 269 T C 0.758 175.390 174.700 -0.113 0.000 1.004 269 T CA -0.234 61.800 62.100 -0.109 0.000 1.043 269 T CB 0.280 69.143 68.868 -0.008 0.000 1.013 269 T HN 0.603 nan 8.240 nan 0.000 0.518 270 Y N 1.456 121.752 120.300 -0.006 0.000 2.256 270 Y HA 0.042 4.584 4.550 -0.013 0.000 0.288 270 Y C 2.708 178.626 175.900 0.031 0.000 1.155 270 Y CA 1.668 59.779 58.100 0.019 0.000 1.203 270 Y CB -1.116 37.324 38.460 -0.035 0.000 0.980 270 Y HN 0.921 nan 8.280 nan 0.000 0.530 271 G N -0.152 108.731 108.800 0.138 0.000 2.511 271 G HA2 -0.348 3.604 3.960 -0.013 0.000 0.216 271 G HA3 -0.348 3.604 3.960 -0.013 0.000 0.216 271 G C 1.699 176.639 174.900 0.066 0.000 1.218 271 G CA 1.333 46.480 45.100 0.078 0.000 0.788 271 G HN 0.257 nan 8.290 nan 0.000 0.560 272 K N 0.047 120.493 120.400 0.078 0.000 2.103 272 K HA -0.085 4.227 4.320 -0.013 0.000 0.207 272 K C 2.067 178.729 176.600 0.102 0.000 1.048 272 K CA 1.102 57.440 56.287 0.085 0.000 0.930 272 K CB -0.651 31.895 32.500 0.077 0.000 0.716 272 K HN 0.247 nan 8.250 nan 0.000 0.444 273 F N 0.820 120.734 119.950 -0.060 0.000 2.095 273 F HA -0.154 4.365 4.527 -0.013 0.000 0.298 273 F C 1.519 177.257 175.800 -0.103 0.000 1.104 273 F CA 1.621 59.580 58.000 -0.069 0.000 1.232 273 F CB -0.436 38.516 39.000 -0.079 0.000 0.987 273 F HN 0.001 nan 8.300 nan 0.000 0.475 274 L N 0.027 121.063 121.223 -0.311 0.000 2.017 274 L HA -0.174 4.158 4.340 -0.013 0.000 0.208 274 L C 2.804 179.409 176.870 -0.440 0.000 1.073 274 L CA 1.247 55.694 54.840 -0.654 0.000 0.745 274 L CB -1.274 40.118 42.059 -1.110 0.000 0.894 274 L HN 0.241 nan 8.230 nan 0.000 0.432 275 A N -0.570 122.149 122.820 -0.169 0.000 2.076 275 A HA -0.217 4.095 4.320 -0.013 0.000 0.220 275 A C 1.697 179.293 177.584 0.020 0.000 1.160 275 A CA 1.809 53.914 52.037 0.114 0.000 0.653 275 A CB -0.433 18.688 19.000 0.202 0.000 0.801 275 A HN 0.393 nan 8.150 nan 0.000 0.455 276 D N -1.557 118.804 120.400 -0.064 0.000 2.340 276 D HA 0.247 4.879 4.640 -0.013 0.000 0.220 276 D C 1.437 177.669 176.300 -0.114 0.000 1.039 276 D CA 1.083 55.053 54.000 -0.050 0.000 0.866 276 D CB 0.232 41.030 40.800 -0.004 0.000 0.913 276 D HN 0.598 nan 8.370 nan 0.000 0.523 277 G N 0.048 108.728 108.800 -0.199 0.000 2.213 277 G HA2 -0.163 3.789 3.960 -0.013 0.000 0.236 277 G HA3 -0.163 3.789 3.960 -0.013 0.000 0.236 277 G C 0.883 175.573 174.900 -0.350 0.000 0.991 277 G CA 0.143 45.122 45.100 -0.202 0.000 0.629 277 G HN 0.846 nan 8.290 nan 0.000 0.517 278 G N -1.215 107.199 108.800 -0.644 0.000 2.481 278 G HA2 0.030 3.983 3.960 -0.013 0.000 0.230 278 G HA3 0.030 3.983 3.960 -0.013 0.000 0.230 278 G C 0.468 175.184 174.900 -0.306 0.000 1.210 278 G CA 0.238 44.696 45.100 -1.070 0.000 0.936 278 G HN 1.615 nan 8.290 nan 0.000 0.583 279 C N 1.816 121.132 119.300 0.028 0.000 2.638 279 C HA 0.538 4.990 4.460 -0.013 0.000 0.410 279 C C 1.258 176.305 174.990 0.094 0.000 1.404 279 C CA 0.486 59.631 59.018 0.213 0.000 1.651 279 C CB -0.904 26.963 27.740 0.211 0.000 2.495 279 C HN 1.341 nan 8.230 nan 0.000 0.606 280 S N 3.346 119.113 115.700 0.112 0.000 2.566 280 S HA 0.702 5.164 4.470 -0.013 0.000 0.324 280 S C 0.383 174.994 174.600 0.019 0.000 1.081 280 S CA 0.185 58.410 58.200 0.042 0.000 1.105 280 S CB 1.014 64.232 63.200 0.030 0.000 0.981 280 S HN 1.818 nan 8.310 nan 0.000 0.464 281 G N 2.807 111.613 108.800 0.010 0.000 2.582 281 G HA2 -0.087 3.865 3.960 -0.013 0.000 0.288 281 G HA3 -0.087 3.865 3.960 -0.013 0.000 0.288 281 G C 0.466 175.365 174.900 -0.001 0.000 1.247 281 G CA -0.167 44.931 45.100 -0.004 0.000 0.972 281 G HN 1.869 nan 8.290 nan 0.000 0.557 282 G N -0.633 108.152 108.800 -0.024 0.000 4.294 282 G HA2 0.658 4.610 3.960 -0.013 0.000 0.301 282 G HA3 0.658 4.610 3.960 -0.013 0.000 0.301 282 G C 1.072 175.915 174.900 -0.095 0.000 1.321 282 G CA 1.349 46.435 45.100 -0.024 0.000 1.190 282 G HN 1.683 nan 8.290 nan 0.000 0.600 283 A N 0.052 122.761 122.820 -0.185 0.000 2.067 283 A HA 0.332 4.644 4.320 -0.013 0.000 0.219 283 A C 0.426 177.553 177.584 -0.760 0.000 1.158 283 A CA 0.831 52.568 52.037 -0.499 0.000 0.661 283 A CB -0.108 18.499 19.000 -0.655 0.000 0.801 283 A HN 0.432 nan 8.150 nan 0.000 0.452 284 Y N -2.045 118.263 120.300 0.013 0.000 2.588 284 Y HA 0.413 4.955 4.550 -0.013 0.000 0.343 284 Y C 0.085 175.979 175.900 -0.011 0.000 1.065 284 Y CA -1.228 56.866 58.100 -0.009 0.000 1.038 284 Y CB 1.388 39.826 38.460 -0.037 0.000 1.297 284 Y HN 0.128 nan 8.280 nan 0.000 0.467 285 D N 0.566 121.048 120.400 0.136 0.000 2.479 285 D HA 0.241 4.873 4.640 -0.013 0.000 0.221 285 D C -0.182 176.048 176.300 -0.117 0.000 1.104 285 D CA 0.777 54.793 54.000 0.028 0.000 0.849 285 D CB 1.792 42.628 40.800 0.061 0.000 1.072 285 D HN 0.319 nan 8.370 nan 0.000 0.502 286 I N 1.900 122.382 120.570 -0.147 0.000 2.500 286 I HA 0.304 4.466 4.170 -0.013 0.000 0.286 286 I C -0.926 175.022 176.117 -0.281 0.000 1.063 286 I CA -0.543 60.559 61.300 -0.330 0.000 1.062 286 I CB 2.507 40.162 38.000 -0.576 0.000 1.223 286 I HN -0.310 nan 8.210 nan 0.000 0.435 287 I N 7.010 127.418 120.570 -0.271 0.000 2.355 287 I HA 0.436 4.598 4.170 -0.013 0.000 0.288 287 I C -0.308 175.641 176.117 -0.280 0.000 0.999 287 I CA -0.486 60.635 61.300 -0.297 0.000 1.163 287 I CB 1.545 39.405 38.000 -0.233 0.000 1.316 287 I HN 0.377 nan 8.210 nan 0.000 0.454 288 I N 5.670 126.058 120.570 -0.304 0.000 2.315 288 I HA 0.236 4.398 4.170 -0.013 0.000 0.291 288 I C -0.384 175.608 176.117 -0.209 0.000 1.006 288 I CA -0.329 60.834 61.300 -0.229 0.000 1.265 288 I CB 1.280 39.153 38.000 -0.213 0.000 1.387 288 I HN 0.566 nan 8.210 nan 0.000 0.475 289 C N 5.204 124.444 119.300 -0.101 0.000 2.176 289 C HA 0.258 4.710 4.460 -0.013 0.000 0.329 289 C C 0.363 175.397 174.990 0.075 0.000 1.113 289 C CA -0.535 58.502 59.018 0.032 0.000 1.562 289 C CB -0.738 27.058 27.740 0.093 0.000 2.040 289 C HN 0.596 nan 8.230 nan 0.000 0.460 290 D N 1.990 122.419 120.400 0.047 0.000 2.283 290 D HA 0.136 4.768 4.640 -0.013 0.000 0.248 290 D C 0.582 176.984 176.300 0.170 0.000 1.072 290 D CA 0.509 54.551 54.000 0.070 0.000 0.929 290 D CB 0.751 41.547 40.800 -0.007 0.000 1.182 290 D HN 0.575 nan 8.370 nan 0.000 0.433 291 E N 1.191 121.502 120.200 0.185 0.000 2.389 291 E HA -0.220 4.122 4.350 -0.013 0.000 0.243 291 E C 1.268 177.901 176.600 0.055 0.000 1.154 291 E CA 0.632 57.153 56.400 0.202 0.000 0.723 291 E CB -2.394 27.370 29.700 0.107 0.000 1.261 291 E HN 0.600 nan 8.360 nan 0.000 0.390 292 C N -0.755 118.641 119.300 0.161 0.000 2.460 292 C HA -0.040 4.412 4.460 -0.013 0.000 0.291 292 C C 2.142 177.182 174.990 0.083 0.000 1.493 292 C CA 0.606 59.682 59.018 0.096 0.000 1.748 292 C CB -1.287 26.533 27.740 0.133 0.000 1.656 292 C HN 0.584 nan 8.230 nan 0.000 0.576 293 H N 0.108 119.204 119.070 0.045 0.000 2.535 293 H HA 0.131 4.679 4.556 -0.013 0.000 0.273 293 H C 1.035 176.372 175.328 0.015 0.000 0.983 293 H CA 0.803 56.871 56.048 0.033 0.000 1.238 293 H CB -0.791 28.973 29.762 0.003 0.000 1.412 293 H HN 0.460 nan 8.280 nan 0.000 0.562 294 S N 1.955 117.299 115.700 -0.592 0.000 2.552 294 S HA 0.033 4.495 4.470 -0.013 0.000 0.289 294 S C 0.847 175.279 174.600 -0.280 0.000 1.304 294 S CA 0.393 58.335 58.200 -0.430 0.000 1.063 294 S CB 0.210 63.186 63.200 -0.373 0.000 0.848 294 S HN 0.663 nan 8.310 nan 0.000 0.499 295 T N 1.237 115.636 114.554 -0.258 0.000 3.308 295 T HA 0.266 4.608 4.350 -0.013 0.000 0.270 295 T C -0.550 173.894 174.700 -0.426 0.000 0.992 295 T CA -0.844 61.020 62.100 -0.393 0.000 0.931 295 T CB -0.439 68.289 68.868 -0.234 0.000 1.142 295 T HN 0.665 nan 8.240 nan 0.000 0.525 296 D N 0.705 120.890 120.400 -0.359 0.000 2.192 296 D HA 0.210 4.842 4.640 -0.013 0.000 0.246 296 D C 1.383 177.475 176.300 -0.347 0.000 1.042 296 D CA -0.324 53.495 54.000 -0.302 0.000 0.847 296 D CB 2.055 42.731 40.800 -0.207 0.000 1.186 296 D HN 0.177 nan 8.370 nan 0.000 0.461 297 S N 2.713 118.219 115.700 -0.324 0.000 2.429 297 S HA -0.365 4.097 4.470 -0.013 0.000 0.251 297 S C 1.606 176.043 174.600 -0.271 0.000 1.104 297 S CA 2.295 60.308 58.200 -0.311 0.000 1.130 297 S CB -1.315 61.729 63.200 -0.260 0.000 1.000 297 S HN 0.637 nan 8.310 nan 0.000 0.449 298 T N 1.705 116.137 114.554 -0.205 0.000 2.674 298 T HA -0.081 4.261 4.350 -0.013 0.000 0.265 298 T C 2.088 176.642 174.700 -0.243 0.000 1.039 298 T CA 1.981 63.997 62.100 -0.141 0.000 1.150 298 T CB -1.175 67.653 68.868 -0.067 0.000 0.864 298 T HN 0.672 nan 8.240 nan 0.000 0.427 299 T N 2.209 116.554 114.554 -0.348 0.000 2.708 299 T HA 0.038 4.380 4.350 -0.013 0.000 0.266 299 T C 2.020 176.334 174.700 -0.643 0.000 1.037 299 T CA 0.942 62.638 62.100 -0.672 0.000 1.146 299 T CB -0.427 68.116 68.868 -0.540 0.000 0.865 299 T HN 0.313 nan 8.240 nan 0.000 0.435 300 I N 0.592 120.829 120.570 -0.555 0.000 2.286 300 I HA -0.100 4.062 4.170 -0.013 0.000 0.248 300 I C 2.379 178.187 176.117 -0.514 0.000 1.115 300 I CA 1.051 61.939 61.300 -0.687 0.000 1.392 300 I CB -0.319 37.134 38.000 -0.913 0.000 1.065 300 I HN 0.196 nan 8.210 nan 0.000 0.418 301 L N 0.455 121.448 121.223 -0.384 0.000 2.141 301 L HA -0.105 4.228 4.340 -0.013 0.000 0.209 301 L C 2.463 179.229 176.870 -0.173 0.000 1.094 301 L CA 1.475 56.155 54.840 -0.267 0.000 0.763 301 L CB -0.651 41.275 42.059 -0.221 0.000 0.908 301 L HN 0.284 nan 8.230 nan 0.000 0.437 302 G N 0.218 108.908 108.800 -0.182 0.000 2.434 302 G HA2 -0.248 3.704 3.960 -0.013 0.000 0.214 302 G HA3 -0.248 3.704 3.960 -0.013 0.000 0.214 302 G C 1.497 176.444 174.900 0.079 0.000 1.202 302 G CA 0.676 45.797 45.100 0.035 0.000 0.788 302 G HN 0.317 nan 8.290 nan 0.000 0.539 303 I N 1.515 122.008 120.570 -0.128 0.000 2.454 303 I HA -0.115 4.047 4.170 -0.013 0.000 0.254 303 I C 2.964 179.178 176.117 0.162 0.000 1.156 303 I CA 0.854 62.180 61.300 0.044 0.000 1.433 303 I CB -0.329 37.705 38.000 0.055 0.000 1.082 303 I HN 0.283 nan 8.210 nan 0.000 0.432 304 G N 0.312 109.191 108.800 0.132 0.000 2.402 304 G HA2 -0.199 3.753 3.960 -0.013 0.000 0.216 304 G HA3 -0.199 3.753 3.960 -0.013 0.000 0.216 304 G C 1.634 176.593 174.900 0.097 0.000 1.162 304 G CA 1.196 46.385 45.100 0.148 0.000 0.777 304 G HN 0.268 nan 8.290 nan 0.000 0.539 305 T N 0.645 115.246 114.554 0.079 0.000 2.684 305 T HA -0.171 4.171 4.350 -0.013 0.000 0.267 305 T C 2.486 177.285 174.700 0.166 0.000 1.036 305 T CA 1.573 63.723 62.100 0.083 0.000 1.148 305 T CB -0.514 68.382 68.868 0.047 0.000 0.863 305 T HN 0.176 nan 8.240 nan 0.000 0.436 306 V N 1.619 121.694 119.914 0.267 0.000 2.261 306 V HA -0.082 4.030 4.120 -0.013 0.000 0.246 306 V C 2.209 178.394 176.094 0.151 0.000 1.047 306 V CA 1.613 64.055 62.300 0.237 0.000 1.015 306 V CB -0.804 31.104 31.823 0.142 0.000 0.642 306 V HN 0.537 nan 8.190 nan 0.000 0.446 307 L N 0.552 121.852 121.223 0.128 0.000 2.447 307 L HA -0.139 4.193 4.340 -0.013 0.000 0.225 307 L C 2.211 179.113 176.870 0.053 0.000 1.148 307 L CA 2.014 56.919 54.840 0.108 0.000 0.808 307 L CB -0.569 41.543 42.059 0.088 0.000 0.928 307 L HN 0.589 nan 8.230 nan 0.000 0.448 308 D N -1.222 119.206 120.400 0.047 0.000 2.379 308 D HA -0.090 4.542 4.640 -0.013 0.000 0.218 308 D C 1.965 178.249 176.300 -0.027 0.000 1.006 308 D CA 0.507 54.508 54.000 0.001 0.000 0.893 308 D CB 0.345 41.152 40.800 0.012 0.000 1.019 308 D HN 0.251 nan 8.370 nan 0.000 0.503 309 Q N -0.193 119.614 119.800 0.011 0.000 2.317 309 Q HA 0.353 4.685 4.340 -0.013 0.000 0.220 309 Q C 1.914 177.920 176.000 0.010 0.000 0.873 309 Q CA 0.322 56.127 55.803 0.004 0.000 0.936 309 Q CB 0.690 29.447 28.738 0.031 0.000 1.105 309 Q HN 0.221 nan 8.270 nan 0.000 0.520 310 A N 2.476 125.321 122.820 0.043 0.000 1.859 310 A HA -0.349 3.963 4.320 -0.013 0.000 0.218 310 A C 1.966 179.562 177.584 0.021 0.000 1.242 310 A CA 2.114 54.224 52.037 0.121 0.000 0.661 310 A CB -0.815 18.380 19.000 0.324 0.000 0.842 310 A HN 0.449 nan 8.150 nan 0.000 0.455 311 E N -1.375 118.576 120.200 -0.415 0.000 2.035 311 E HA -0.226 4.116 4.350 -0.013 0.000 0.204 311 E C 2.058 178.562 176.600 -0.161 0.000 1.025 311 E CA 2.228 58.331 56.400 -0.495 0.000 0.835 311 E CB -0.403 28.706 29.700 -0.986 0.000 0.764 311 E HN 0.571 nan 8.360 nan 0.000 0.457 312 T N 0.421 114.880 114.554 -0.159 0.000 2.822 312 T HA -0.211 4.131 4.350 -0.013 0.000 0.270 312 T C 1.704 176.389 174.700 -0.025 0.000 1.064 312 T CA 1.220 63.275 62.100 -0.076 0.000 1.131 312 T CB -0.337 68.490 68.868 -0.069 0.000 0.858 312 T HN 0.391 nan 8.240 nan 0.000 0.483 313 A N 0.312 123.132 122.820 -0.000 0.000 1.930 313 A HA 0.398 4.710 4.320 -0.013 0.000 0.217 313 A C 2.192 179.801 177.584 0.041 0.000 1.175 313 A CA 1.636 53.694 52.037 0.035 0.000 0.627 313 A CB -0.527 18.521 19.000 0.080 0.000 0.815 313 A HN 0.738 nan 8.150 nan 0.000 0.443 314 G N -3.027 105.806 108.800 0.056 0.000 2.425 314 G HA2 0.284 4.236 3.960 -0.013 0.000 0.177 314 G HA3 0.284 4.236 3.960 -0.013 0.000 0.177 314 G C 0.438 175.399 174.900 0.102 0.000 0.999 314 G CA 0.154 45.292 45.100 0.063 0.000 0.723 314 G HN 1.365 nan 8.290 nan 0.000 0.491 315 A N 0.139 123.048 122.820 0.148 0.000 2.492 315 A HA 0.665 4.977 4.320 -0.013 0.000 0.236 315 A C 1.232 178.931 177.584 0.193 0.000 1.078 315 A CA 1.110 53.241 52.037 0.156 0.000 0.773 315 A CB 0.197 19.316 19.000 0.197 0.000 1.023 315 A HN 0.459 nan 8.150 nan 0.000 0.504 316 R N -0.875 119.625 120.500 -0.000 0.000 2.419 316 R HA 0.369 4.701 4.340 -0.013 0.000 0.235 316 R C -0.881 175.179 176.300 -0.400 0.000 0.899 316 R CA 0.047 56.094 56.100 -0.089 0.000 1.048 316 R CB 0.432 30.663 30.300 -0.114 0.000 1.182 316 R HN 0.557 nan 8.270 nan 0.000 0.544 317 L N -0.121 120.807 121.223 -0.491 0.000 2.549 317 L HA 0.410 4.742 4.340 -0.013 0.000 0.259 317 L C -1.851 174.710 176.870 -0.515 0.000 0.934 317 L CA -0.754 53.707 54.840 -0.631 0.000 0.865 317 L CB 2.423 44.177 42.059 -0.508 0.000 1.352 317 L HN -0.300 nan 8.230 nan 0.000 0.410 318 V N 4.991 124.593 119.914 -0.520 0.000 2.444 318 V HA 0.598 4.710 4.120 -0.013 0.000 0.294 318 V C -0.629 175.303 176.094 -0.270 0.000 1.022 318 V CA -0.642 61.477 62.300 -0.301 0.000 0.850 318 V CB 1.922 33.654 31.823 -0.151 0.000 0.992 318 V HN 0.526 nan 8.190 nan 0.000 0.426 319 V N 6.435 126.218 119.914 -0.219 0.000 2.370 319 V HA 0.425 4.537 4.120 -0.013 0.000 0.283 319 V C 0.007 176.035 176.094 -0.109 0.000 1.023 319 V CA -0.491 61.708 62.300 -0.168 0.000 0.857 319 V CB 1.641 33.392 31.823 -0.121 0.000 0.985 319 V HN 0.644 nan 8.190 nan 0.000 0.443 320 L N 5.103 126.266 121.223 -0.100 0.000 2.407 320 L HA 0.593 4.925 4.340 -0.013 0.000 0.261 320 L C 0.644 177.570 176.870 0.092 0.000 1.108 320 L CA -0.179 54.661 54.840 -0.001 0.000 0.995 320 L CB 0.669 42.724 42.059 -0.007 0.000 1.349 320 L HN 0.739 nan 8.230 nan 0.000 0.423 321 A N 1.964 124.829 122.820 0.075 0.000 2.327 321 A HA 0.724 5.036 4.320 -0.013 0.000 0.283 321 A C 0.118 177.791 177.584 0.149 0.000 1.127 321 A CA -0.150 51.950 52.037 0.104 0.000 0.810 321 A CB 1.284 20.311 19.000 0.044 0.000 1.066 321 A HN 0.501 nan 8.150 nan 0.000 0.492 322 T N -0.145 114.503 114.554 0.157 0.000 2.977 322 T HA 0.482 4.824 4.350 -0.013 0.000 0.345 322 T C 0.404 175.102 174.700 -0.004 0.000 1.562 322 T CA 0.349 62.519 62.100 0.117 0.000 1.090 322 T CB 0.976 69.943 68.868 0.165 0.000 1.383 322 T HN 1.444 nan 8.240 nan 0.000 0.484 323 A N 1.939 124.695 122.820 -0.107 0.000 2.030 323 A HA 0.321 4.633 4.320 -0.013 0.000 0.215 323 A C 1.182 178.628 177.584 -0.230 0.000 1.164 323 A CA 1.246 53.204 52.037 -0.132 0.000 0.697 323 A CB -0.175 18.758 19.000 -0.113 0.000 0.827 323 A HN 1.151 nan 8.150 nan 0.000 0.457 324 T N -0.169 114.160 114.554 -0.375 0.000 3.253 324 T HA 0.490 4.832 4.350 -0.013 0.000 0.391 324 T C -2.787 171.719 174.700 -0.324 0.000 1.527 324 T CA -2.064 59.815 62.100 -0.368 0.000 1.268 324 T CB 1.126 69.745 68.868 -0.415 0.000 1.126 324 T HN 0.138 nan 8.240 nan 0.000 0.620 325 P HA 0.283 nan 4.420 nan 0.000 0.272 325 P C -2.723 174.468 177.300 -0.182 0.000 1.240 325 P CA -1.600 61.289 63.100 -0.352 0.000 0.791 325 P CB -0.373 30.813 31.700 -0.856 0.000 0.978 326 P HA 0.004 nan 4.420 nan 0.000 0.261 326 P C 1.041 178.304 177.300 -0.061 0.000 1.173 326 P CA 1.784 64.859 63.100 -0.041 0.000 0.760 326 P CB -0.409 31.282 31.700 -0.016 0.000 0.783 327 G N 1.655 110.430 108.800 -0.042 0.000 2.176 327 G HA2 -0.245 3.707 3.960 -0.013 0.000 0.253 327 G HA3 -0.245 3.707 3.960 -0.013 0.000 0.253 327 G C 0.563 175.428 174.900 -0.059 0.000 0.979 327 G CA -0.008 45.065 45.100 -0.044 0.000 0.641 327 G HN 0.578 nan 8.290 nan 0.000 0.530 328 S N -0.594 115.058 115.700 -0.081 0.000 2.576 328 S HA 0.554 5.016 4.470 -0.013 0.000 0.272 328 S C 0.489 175.043 174.600 -0.076 0.000 1.352 328 S CA 0.458 58.601 58.200 -0.095 0.000 1.021 328 S CB 1.661 64.780 63.200 -0.134 0.000 0.887 328 S HN 1.628 nan 8.310 nan 0.000 0.542 329 V N -0.502 119.365 119.914 -0.077 0.000 2.888 329 V HA 0.669 4.781 4.120 -0.013 0.000 0.309 329 V C 0.038 176.083 176.094 -0.082 0.000 1.114 329 V CA -1.264 60.993 62.300 -0.071 0.000 0.940 329 V CB 1.012 32.801 31.823 -0.056 0.000 1.021 329 V HN 0.911 nan 8.190 nan 0.000 0.426 330 T N 1.498 115.996 114.554 -0.093 0.000 2.946 330 T HA 0.449 4.791 4.350 -0.013 0.000 0.311 330 T C 0.191 174.839 174.700 -0.086 0.000 1.063 330 T CA 0.272 62.307 62.100 -0.108 0.000 1.139 330 T CB 0.801 69.588 68.868 -0.136 0.000 0.994 330 T HN 2.005 nan 8.240 nan 0.000 0.547 331 V N -0.296 119.571 119.914 -0.078 0.000 2.680 331 V HA 0.681 4.793 4.120 -0.013 0.000 0.309 331 V C -2.760 173.320 176.094 -0.024 0.000 1.052 331 V CA -2.915 59.358 62.300 -0.045 0.000 0.908 331 V CB 0.822 32.627 31.823 -0.031 0.000 1.001 331 V HN 0.742 nan 8.190 nan 0.000 0.431 332 P HA 0.159 nan 4.420 nan 0.000 0.262 332 P C -0.850 176.501 177.300 0.086 0.000 1.182 332 P CA 0.551 63.669 63.100 0.029 0.000 0.761 332 P CB -0.076 31.638 31.700 0.022 0.000 0.795 333 H N 4.744 123.796 119.070 -0.031 0.000 2.517 333 H HA 0.227 4.774 4.556 -0.015 0.000 0.317 333 H C -1.509 173.817 175.328 -0.004 0.000 1.080 333 H CA -2.084 53.950 56.048 -0.024 0.000 1.301 333 H CB 0.616 30.357 29.762 -0.034 0.000 1.425 333 H HN 0.295 nan 8.280 nan 0.000 0.471 334 P HA -0.213 nan 4.420 nan 0.000 0.216 334 P C -0.159 177.008 177.300 -0.222 0.000 1.167 334 P CA 2.116 65.068 63.100 -0.245 0.000 0.914 334 P CB 0.124 31.663 31.700 -0.268 0.000 0.793 335 N N -0.898 117.589 118.700 -0.355 0.000 2.714 335 N HA 0.270 5.002 4.740 -0.013 0.000 0.298 335 N C -0.537 174.952 175.510 -0.034 0.000 1.298 335 N CA -0.170 52.787 53.050 -0.154 0.000 1.007 335 N CB -0.203 38.207 38.487 -0.128 0.000 1.318 335 N HN 0.148 nan 8.380 nan 0.000 0.516 336 I N 0.625 121.205 120.570 0.017 0.000 2.571 336 I HA 0.128 4.290 4.170 -0.013 0.000 0.286 336 I C -1.011 175.181 176.117 0.126 0.000 1.134 336 I CA -0.650 60.724 61.300 0.124 0.000 1.052 336 I CB 2.458 40.589 38.000 0.218 0.000 1.237 336 I HN 0.112 nan 8.210 nan 0.000 0.435 337 E N 5.622 125.903 120.200 0.136 0.000 2.249 337 E HA 0.284 4.626 4.350 -0.013 0.000 0.280 337 E C -0.892 175.837 176.600 0.216 0.000 1.016 337 E CA -0.121 56.363 56.400 0.140 0.000 0.830 337 E CB 1.015 30.779 29.700 0.106 0.000 1.081 337 E HN 0.377 nan 8.360 nan 0.000 0.395 338 E N 3.008 123.356 120.200 0.246 0.000 2.101 338 E HA 0.280 4.622 4.350 -0.013 0.000 0.260 338 E C -1.125 175.688 176.600 0.353 0.000 0.897 338 E CA -0.621 56.016 56.400 0.395 0.000 0.744 338 E CB 1.500 31.462 29.700 0.437 0.000 1.140 338 E HN 0.198 nan 8.360 nan 0.000 0.419 339 V N 2.683 122.717 119.914 0.200 0.000 2.350 339 V HA 0.362 4.475 4.120 -0.013 0.000 0.276 339 V C 0.427 176.332 176.094 -0.316 0.000 1.028 339 V CA -0.764 61.539 62.300 0.005 0.000 0.860 339 V CB 1.196 32.998 31.823 -0.035 0.000 0.990 339 V HN 0.728 nan 8.190 nan 0.000 0.453 340 A N 6.036 128.556 122.820 -0.500 0.000 2.462 340 A HA 0.555 4.867 4.320 -0.013 0.000 0.243 340 A C -0.052 177.199 177.584 -0.555 0.000 1.076 340 A CA -0.213 51.199 52.037 -1.042 0.000 0.773 340 A CB 0.105 18.730 19.000 -0.625 0.000 1.010 340 A HN 0.828 nan 8.150 nan 0.000 0.493 341 L N 1.809 122.711 121.223 -0.536 0.000 2.417 341 L HA 0.394 4.727 4.340 -0.013 0.000 0.268 341 L C 0.963 177.729 176.870 -0.173 0.000 1.158 341 L CA 0.003 54.677 54.840 -0.276 0.000 0.819 341 L CB 1.292 43.231 42.059 -0.199 0.000 1.112 341 L HN 0.820 nan 8.230 nan 0.000 0.458 342 S N -0.294 115.338 115.700 -0.112 0.000 2.841 342 S HA 0.349 4.811 4.470 -0.013 0.000 0.318 342 S C 0.912 175.491 174.600 -0.035 0.000 1.127 342 S CA -0.309 57.851 58.200 -0.066 0.000 0.883 342 S CB 1.714 64.876 63.200 -0.062 0.000 1.271 342 S HN 0.598 nan 8.310 nan 0.000 0.567 343 S N 0.784 116.472 115.700 -0.021 0.000 2.371 343 S HA 0.011 4.473 4.470 -0.013 0.000 0.224 343 S C 0.546 175.139 174.600 -0.012 0.000 1.029 343 S CA 0.917 59.113 58.200 -0.007 0.000 0.978 343 S CB -0.595 62.603 63.200 -0.003 0.000 0.833 343 S HN 0.832 nan 8.310 nan 0.000 0.466 344 T N 2.540 117.081 114.554 -0.021 0.000 2.765 344 T HA 0.478 4.820 4.350 -0.013 0.000 0.284 344 T C 0.287 174.968 174.700 -0.031 0.000 0.946 344 T CA 0.258 62.344 62.100 -0.024 0.000 1.185 344 T CB 0.312 69.164 68.868 -0.027 0.000 0.887 344 T HN 0.472 nan 8.240 nan 0.000 0.532 345 G N 2.669 111.454 108.800 -0.024 0.000 2.380 345 G HA2 0.337 4.289 3.960 -0.013 0.000 0.305 345 G HA3 0.337 4.289 3.960 -0.013 0.000 0.305 345 G C 0.073 174.962 174.900 -0.017 0.000 1.672 345 G CA -0.844 44.237 45.100 -0.031 0.000 0.904 345 G HN 0.417 nan 8.290 nan 0.000 0.686 346 E N 1.386 121.574 120.200 -0.021 0.000 2.502 346 E HA 0.063 4.405 4.350 -0.013 0.000 0.194 346 E C 0.511 177.109 176.600 -0.003 0.000 1.062 346 E CA 0.238 56.632 56.400 -0.010 0.000 0.867 346 E CB 0.560 30.252 29.700 -0.013 0.000 0.888 346 E HN 0.344 nan 8.360 nan 0.000 0.510 347 I N 3.757 124.324 120.570 -0.005 0.000 2.466 347 I HA 0.253 4.416 4.170 -0.013 0.000 0.279 347 I C -2.540 173.610 176.117 0.055 0.000 1.033 347 I CA -2.772 58.537 61.300 0.015 0.000 1.123 347 I CB 1.383 39.376 38.000 -0.013 0.000 1.237 347 I HN -0.215 nan 8.210 nan 0.000 0.460 348 P HA 0.150 nan 4.420 nan 0.000 0.271 348 P C -0.568 176.878 177.300 0.243 0.000 1.216 348 P CA 0.244 63.412 63.100 0.112 0.000 0.776 348 P CB 1.766 33.501 31.700 0.057 0.000 0.881 349 F N 2.062 122.032 119.950 0.033 0.000 2.041 349 F HA 0.359 4.879 4.527 -0.012 0.000 0.209 349 F C 0.024 175.855 175.800 0.050 0.000 1.271 349 F CA -0.048 58.023 58.000 0.118 0.000 1.276 349 F CB -0.028 39.100 39.000 0.214 0.000 1.887 349 F HN 0.056 nan 8.300 nan 0.000 0.164 350 Y N 1.083 121.390 120.300 0.013 0.000 2.638 350 Y HA 0.504 5.046 4.550 -0.013 0.000 0.367 350 Y C 0.705 176.618 175.900 0.020 0.000 1.001 350 Y CA -0.589 57.464 58.100 -0.078 0.000 1.133 350 Y CB 0.937 39.287 38.460 -0.184 0.000 1.199 350 Y HN 0.599 nan 8.280 nan 0.000 0.642 351 G N 0.393 109.267 108.800 0.123 0.000 2.213 351 G HA2 -0.246 3.707 3.960 -0.013 0.000 0.226 351 G HA3 -0.246 3.707 3.960 -0.013 0.000 0.226 351 G C 0.272 175.228 174.900 0.094 0.000 0.992 351 G CA 0.011 45.166 45.100 0.092 0.000 0.632 351 G HN 0.387 nan 8.290 nan 0.000 0.511 352 K N -0.403 120.082 120.400 0.141 0.000 2.054 352 K HA 0.967 5.279 4.320 -0.013 0.000 0.248 352 K C -0.128 176.547 176.600 0.126 0.000 1.019 352 K CA 0.230 56.581 56.287 0.107 0.000 0.855 352 K CB 1.250 33.802 32.500 0.087 0.000 1.473 352 K HN 1.090 nan 8.250 nan 0.000 0.483 353 A N 0.019 122.878 122.820 0.066 0.000 2.556 353 A HA 0.761 5.073 4.320 -0.013 0.000 0.294 353 A C -1.642 175.912 177.584 -0.049 0.000 1.091 353 A CA -0.497 51.563 52.037 0.038 0.000 0.704 353 A CB 0.785 19.796 19.000 0.017 0.000 1.300 353 A HN 0.372 nan 8.150 nan 0.000 0.406 354 I N 1.610 122.124 120.570 -0.093 0.000 2.354 354 I HA 0.384 4.546 4.170 -0.013 0.000 0.286 354 I C -2.425 173.619 176.117 -0.121 0.000 1.007 354 I CA -2.023 59.176 61.300 -0.169 0.000 1.167 354 I CB 1.690 39.517 38.000 -0.289 0.000 1.320 354 I HN 0.262 nan 8.210 nan 0.000 0.458 355 P HA 0.041 nan 4.420 nan 0.000 0.261 355 P C 1.146 178.389 177.300 -0.094 0.000 1.203 355 P CA 0.038 63.086 63.100 -0.086 0.000 0.767 355 P CB 0.463 32.114 31.700 -0.081 0.000 0.785 356 I N 4.194 124.722 120.570 -0.070 0.000 2.381 356 I HA -0.286 3.876 4.170 -0.013 0.000 0.255 356 I C 1.780 177.856 176.117 -0.069 0.000 1.140 356 I CA 1.907 63.168 61.300 -0.065 0.000 1.404 356 I CB -0.292 37.685 38.000 -0.038 0.000 1.075 356 I HN 0.292 nan 8.210 nan 0.000 0.433 357 E N -0.165 119.998 120.200 -0.062 0.000 2.106 357 E HA -0.150 4.192 4.350 -0.013 0.000 0.192 357 E C 2.154 178.708 176.600 -0.077 0.000 0.984 357 E CA 1.574 57.944 56.400 -0.051 0.000 0.806 357 E CB -0.397 29.280 29.700 -0.038 0.000 0.750 357 E HN 0.517 nan 8.360 nan 0.000 0.458 358 T N 0.881 115.365 114.554 -0.117 0.000 2.555 358 T HA -0.177 4.165 4.350 -0.013 0.000 0.264 358 T C 1.713 176.219 174.700 -0.323 0.000 1.083 358 T CA 1.820 63.815 62.100 -0.176 0.000 1.179 358 T CB -0.398 68.350 68.868 -0.199 0.000 0.863 358 T HN 0.449 nan 8.240 nan 0.000 0.412 359 I N -0.003 120.333 120.570 -0.389 0.000 3.752 359 I HA 0.301 4.463 4.170 -0.013 0.000 0.313 359 I C 1.808 177.826 176.117 -0.164 0.000 1.304 359 I CA 0.028 60.974 61.300 -0.588 0.000 1.171 359 I CB -0.270 37.498 38.000 -0.386 0.000 1.038 359 I HN 0.103 nan 8.210 nan 0.000 0.427 360 K N 2.209 122.561 120.400 -0.080 0.000 1.972 360 K HA -0.088 4.224 4.320 -0.013 0.000 0.227 360 K C 1.052 177.699 176.600 0.079 0.000 1.046 360 K CA 1.911 58.202 56.287 0.007 0.000 1.013 360 K CB -0.457 32.047 32.500 0.008 0.000 0.741 360 K HN 0.528 nan 8.250 nan 0.000 0.446 361 G N -1.457 107.418 108.800 0.124 0.000 2.537 361 G HA2 0.514 4.467 3.960 -0.013 0.000 0.323 361 G HA3 0.514 4.467 3.960 -0.013 0.000 0.323 361 G C -0.347 174.673 174.900 0.199 0.000 1.207 361 G CA -0.190 44.988 45.100 0.130 0.000 0.976 361 G HN 0.790 nan 8.290 nan 0.000 0.487 362 G N -0.556 108.291 108.800 0.078 0.000 2.660 362 G HA2 -0.074 3.878 3.960 -0.013 0.000 0.215 362 G HA3 -0.074 3.878 3.960 -0.013 0.000 0.215 362 G C -0.472 174.346 174.900 -0.135 0.000 1.345 362 G CA -0.508 44.569 45.100 -0.039 0.000 0.877 362 G HN 0.807 nan 8.290 nan 0.000 0.549 363 R N 0.520 120.842 120.500 -0.296 0.000 2.387 363 R HA 0.657 4.989 4.340 -0.013 0.000 0.314 363 R C -0.551 175.569 176.300 -0.299 0.000 0.958 363 R CA -0.806 55.201 56.100 -0.155 0.000 0.846 363 R CB 1.444 31.705 30.300 -0.065 0.000 1.147 363 R HN 0.626 nan 8.270 nan 0.000 0.447 364 H N 2.009 121.268 119.070 0.316 0.000 2.895 364 H HA 0.372 4.923 4.556 -0.009 0.000 0.373 364 H C -1.258 173.953 175.328 -0.196 0.000 1.174 364 H CA -0.978 55.149 56.048 0.132 0.000 1.144 364 H CB 2.517 32.293 29.762 0.024 0.000 1.793 364 H HN 0.206 nan 8.280 nan 0.000 0.551 365 L N 3.283 124.256 121.223 -0.418 0.000 2.356 365 L HA 0.418 4.750 4.340 -0.013 0.000 0.277 365 L C -1.279 175.326 176.870 -0.442 0.000 0.996 365 L CA -0.619 53.764 54.840 -0.761 0.000 0.822 365 L CB 0.964 42.143 42.059 -1.467 0.000 1.256 365 L HN 0.404 nan 8.230 nan 0.000 0.413 366 I N 4.861 125.217 120.570 -0.358 0.000 2.433 366 I HA 0.358 4.520 4.170 -0.013 0.000 0.292 366 I C -0.674 175.347 176.117 -0.159 0.000 1.001 366 I CA -0.399 60.816 61.300 -0.143 0.000 1.119 366 I CB 1.205 39.222 38.000 0.028 0.000 1.289 366 I HN 0.450 nan 8.210 nan 0.000 0.438 367 F N 4.176 124.233 119.950 0.178 0.000 2.415 367 F HA 0.462 4.980 4.527 -0.015 0.000 0.348 367 F C 0.281 176.171 175.800 0.149 0.000 1.119 367 F CA -0.311 57.779 58.000 0.150 0.000 1.069 367 F CB 1.496 40.565 39.000 0.116 0.000 1.124 367 F HN 0.356 nan 8.300 nan 0.000 0.472 368 C N 3.498 122.986 119.300 0.313 0.000 2.507 368 C HA 0.237 4.689 4.460 -0.013 0.000 0.319 368 C C 1.627 176.708 174.990 0.152 0.000 1.208 368 C CA -0.688 58.458 59.018 0.213 0.000 1.619 368 C CB 1.105 28.962 27.740 0.194 0.000 2.230 368 C HN 0.976 nan 8.230 nan 0.000 0.492 369 H N 1.353 120.485 119.070 0.103 0.000 2.352 369 H HA -0.052 4.496 4.556 -0.013 0.000 0.299 369 H C 0.706 176.075 175.328 0.069 0.000 1.097 369 H CA 1.858 57.951 56.048 0.075 0.000 1.311 369 H CB -0.158 29.648 29.762 0.073 0.000 1.377 369 H HN 0.632 nan 8.280 nan 0.000 0.504 370 S N -0.364 114.853 115.700 -0.804 0.000 2.677 370 S HA 0.384 4.846 4.470 -0.013 0.000 0.304 370 S C 0.585 174.998 174.600 -0.312 0.000 1.108 370 S CA -1.000 56.896 58.200 -0.507 0.000 0.944 370 S CB 2.854 65.709 63.200 -0.575 0.000 1.127 370 S HN 0.291 nan 8.310 nan 0.000 0.511 371 K N 0.729 120.931 120.400 -0.330 0.000 2.365 371 K HA -0.038 4.274 4.320 -0.013 0.000 0.199 371 K C 1.954 178.427 176.600 -0.211 0.000 1.045 371 K CA 0.975 57.002 56.287 -0.433 0.000 0.962 371 K CB -0.216 31.642 32.500 -1.070 0.000 0.759 371 K HN 0.759 nan 8.250 nan 0.000 0.469 372 K N 1.208 121.497 120.400 -0.186 0.000 2.057 372 K HA -0.069 4.243 4.320 -0.013 0.000 0.206 372 K C 1.671 178.241 176.600 -0.050 0.000 1.050 372 K CA 0.956 57.186 56.287 -0.095 0.000 0.935 372 K CB 0.027 32.476 32.500 -0.084 0.000 0.715 372 K HN -0.151 nan 8.250 nan 0.000 0.439 373 K N 0.799 121.151 120.400 -0.079 0.000 2.217 373 K HA 0.001 4.314 4.320 -0.013 0.000 0.202 373 K C 2.062 178.700 176.600 0.062 0.000 1.051 373 K CA 0.868 57.146 56.287 -0.014 0.000 0.952 373 K CB -0.389 32.111 32.500 -0.000 0.000 0.736 373 K HN 0.265 nan 8.250 nan 0.000 0.453 374 C N 1.349 120.697 119.300 0.080 0.000 2.446 374 C HA -0.036 4.416 4.460 -0.013 0.000 0.279 374 C C 2.042 177.126 174.990 0.157 0.000 1.366 374 C CA 0.437 59.552 59.018 0.162 0.000 1.763 374 C CB -0.456 27.450 27.740 0.276 0.000 1.929 374 C HN 0.423 nan 8.230 nan 0.000 0.509 375 D N 0.684 121.163 120.400 0.132 0.000 2.197 375 D HA -0.052 4.581 4.640 -0.013 0.000 0.212 375 D C 2.067 178.411 176.300 0.073 0.000 0.963 375 D CA 0.885 54.952 54.000 0.111 0.000 0.864 375 D CB -0.490 40.370 40.800 0.101 0.000 1.009 375 D HN 0.535 nan 8.370 nan 0.000 0.479 376 E N 0.336 120.569 120.200 0.054 0.000 2.118 376 E HA -0.162 4.180 4.350 -0.013 0.000 0.195 376 E C 1.946 178.579 176.600 0.056 0.000 0.992 376 E CA 0.497 56.921 56.400 0.041 0.000 0.804 376 E CB 0.053 29.764 29.700 0.019 0.000 0.741 376 E HN 0.088 nan 8.360 nan 0.000 0.458 377 L N 0.530 121.802 121.223 0.081 0.000 2.068 377 L HA 0.052 4.384 4.340 -0.013 0.000 0.204 377 L C 2.126 179.047 176.870 0.085 0.000 1.076 377 L CA 1.521 56.425 54.840 0.105 0.000 0.753 377 L CB -0.422 41.740 42.059 0.171 0.000 0.910 377 L HN 0.013 nan 8.230 nan 0.000 0.439 378 A N -1.042 121.828 122.820 0.083 0.000 2.259 378 A HA 0.106 4.418 4.320 -0.013 0.000 0.212 378 A C 2.131 179.744 177.584 0.049 0.000 1.178 378 A CA 1.365 53.440 52.037 0.063 0.000 0.734 378 A CB -0.753 18.286 19.000 0.064 0.000 0.774 378 A HN 0.522 nan 8.150 nan 0.000 0.481 379 A N -0.532 122.317 122.820 0.049 0.000 1.993 379 A HA 0.175 4.487 4.320 -0.013 0.000 0.207 379 A C 1.976 179.580 177.584 0.033 0.000 1.224 379 A CA 1.065 53.124 52.037 0.037 0.000 0.749 379 A CB -0.172 18.849 19.000 0.036 0.000 0.884 379 A HN 0.421 nan 8.150 nan 0.000 0.467 380 K N 0.285 120.708 120.400 0.038 0.000 2.001 380 K HA -0.035 4.277 4.320 -0.013 0.000 0.208 380 K C 1.829 178.446 176.600 0.029 0.000 1.048 380 K CA 1.442 57.749 56.287 0.034 0.000 0.932 380 K CB -0.356 32.170 32.500 0.042 0.000 0.715 380 K HN 0.421 nan 8.250 nan 0.000 0.437 381 L N 0.506 121.749 121.223 0.034 0.000 2.017 381 L HA -0.170 4.162 4.340 -0.013 0.000 0.208 381 L C 2.678 179.562 176.870 0.022 0.000 1.073 381 L CA 1.252 56.107 54.840 0.025 0.000 0.745 381 L CB -0.623 41.453 42.059 0.028 0.000 0.894 381 L HN 0.217 nan 8.230 nan 0.000 0.432 382 S N 0.025 115.740 115.700 0.026 0.000 2.368 382 S HA -0.112 4.350 4.470 -0.013 0.000 0.225 382 S C 1.699 176.309 174.600 0.017 0.000 1.030 382 S CA 1.250 59.463 58.200 0.021 0.000 0.999 382 S CB -0.414 62.799 63.200 0.022 0.000 0.844 382 S HN 0.592 nan 8.310 nan 0.000 0.459 383 G N -0.154 108.657 108.800 0.018 0.000 3.234 383 G HA2 0.236 4.188 3.960 -0.013 0.000 0.221 383 G HA3 0.236 4.188 3.960 -0.013 0.000 0.221 383 G C 0.339 175.247 174.900 0.013 0.000 1.229 383 G CA 0.105 45.214 45.100 0.015 0.000 0.909 383 G HN 0.380 nan 8.290 nan 0.000 0.510 384 L N -0.768 120.463 121.223 0.012 0.000 3.439 384 L HA 0.396 4.728 4.340 -0.013 0.000 0.313 384 L C 1.582 178.457 176.870 0.009 0.000 1.292 384 L CA 0.721 55.567 54.840 0.009 0.000 1.020 384 L CB 0.704 42.767 42.059 0.008 0.000 1.424 384 L HN 0.279 nan 8.230 nan 0.000 0.612 385 G N -0.354 108.452 108.800 0.010 0.000 2.383 385 G HA2 -0.272 3.680 3.960 -0.013 0.000 0.229 385 G HA3 -0.272 3.680 3.960 -0.013 0.000 0.229 385 G C 0.486 175.394 174.900 0.014 0.000 1.089 385 G CA 0.163 45.269 45.100 0.010 0.000 0.640 385 G HN 0.184 nan 8.290 nan 0.000 0.510 386 L N 1.319 122.551 121.223 0.015 0.000 2.506 386 L HA 0.152 4.485 4.340 -0.013 0.000 0.281 386 L C 1.061 177.946 176.870 0.024 0.000 1.228 386 L CA 0.200 55.053 54.840 0.022 0.000 0.850 386 L CB 0.344 42.416 42.059 0.021 0.000 1.110 386 L HN 0.441 nan 8.230 nan 0.000 0.496 387 N N 2.077 120.795 118.700 0.030 0.000 2.663 387 N HA 0.356 5.089 4.740 -0.013 0.000 0.250 387 N C -0.689 174.840 175.510 0.032 0.000 1.129 387 N CA -0.443 52.622 53.050 0.026 0.000 0.995 387 N CB 0.449 38.950 38.487 0.023 0.000 1.324 387 N HN 0.705 nan 8.380 nan 0.000 0.512 388 A N 2.654 125.490 122.820 0.028 0.000 2.324 388 A HA 0.585 4.897 4.320 -0.013 0.000 0.330 388 A C -0.354 177.243 177.584 0.022 0.000 1.165 388 A CA -0.590 51.466 52.037 0.031 0.000 0.813 388 A CB 1.147 20.168 19.000 0.036 0.000 1.197 388 A HN 0.436 nan 8.150 nan 0.000 0.484 389 V N -0.388 119.538 119.914 0.020 0.000 2.612 389 V HA 0.814 4.926 4.120 -0.013 0.000 0.301 389 V C 0.035 176.138 176.094 0.015 0.000 1.059 389 V CA -0.422 61.882 62.300 0.006 0.000 0.886 389 V CB 0.662 32.475 31.823 -0.016 0.000 1.007 389 V HN 1.633 nan 8.190 nan 0.000 0.426 390 A N 4.375 127.200 122.820 0.008 0.000 2.322 390 A HA 0.841 5.153 4.320 -0.013 0.000 0.269 390 A C -0.969 176.574 177.584 -0.069 0.000 1.094 390 A CA -0.350 51.692 52.037 0.009 0.000 0.807 390 A CB 0.838 19.866 19.000 0.047 0.000 1.047 390 A HN 1.623 nan 8.150 nan 0.000 0.487 391 Y N 0.960 121.127 120.300 -0.222 0.000 2.534 391 Y HA 0.609 5.153 4.550 -0.010 0.000 0.345 391 Y C -1.370 174.414 175.900 -0.192 0.000 1.031 391 Y CA -0.988 56.922 58.100 -0.316 0.000 1.022 391 Y CB 1.796 40.180 38.460 -0.128 0.000 1.292 391 Y HN 1.003 nan 8.280 nan 0.000 0.459 392 Y N 1.341 121.109 120.300 -0.886 0.000 2.786 392 Y HA 0.348 4.890 4.550 -0.013 0.000 0.365 392 Y C -1.044 174.497 175.900 -0.599 0.000 1.171 392 Y CA -1.970 55.773 58.100 -0.594 0.000 1.214 392 Y CB 0.397 38.719 38.460 -0.229 0.000 1.411 392 Y HN 0.764 nan 8.280 nan 0.000 0.485 393 R N 1.194 121.642 120.500 -0.087 0.000 2.526 393 R HA 0.318 4.650 4.340 -0.013 0.000 0.319 393 R C 1.073 177.398 176.300 0.042 0.000 0.888 393 R CA 2.493 58.565 56.100 -0.047 0.000 1.127 393 R CB -0.671 29.628 30.300 -0.000 0.000 0.888 393 R HN 1.508 nan 8.270 nan 0.000 0.410 394 G N 3.249 112.045 108.800 -0.007 0.000 2.380 394 G HA2 -0.182 3.770 3.960 -0.013 0.000 0.197 394 G HA3 -0.182 3.770 3.960 -0.013 0.000 0.197 394 G C -0.174 174.726 174.900 0.000 0.000 1.001 394 G CA -0.355 44.766 45.100 0.037 0.000 0.668 394 G HN 0.464 nan 8.290 nan 0.000 0.483 395 L N 1.109 122.271 121.223 -0.102 0.000 2.344 395 L HA 0.624 4.956 4.340 -0.013 0.000 0.272 395 L C -0.163 176.759 176.870 0.087 0.000 1.035 395 L CA -0.933 53.861 54.840 -0.077 0.000 0.807 395 L CB 1.522 43.434 42.059 -0.246 0.000 1.237 395 L HN 0.104 nan 8.230 nan 0.000 0.442 396 D N -0.084 120.372 120.400 0.093 0.000 2.350 396 D HA 0.132 4.764 4.640 -0.013 0.000 0.249 396 D C 0.930 177.308 176.300 0.130 0.000 1.119 396 D CA -0.273 53.791 54.000 0.107 0.000 0.886 396 D CB 1.698 42.520 40.800 0.037 0.000 1.195 396 D HN 0.258 nan 8.370 nan 0.000 0.437 397 V N 2.373 122.340 119.914 0.087 0.000 2.867 397 V HA -0.200 3.912 4.120 -0.013 0.000 0.260 397 V C 2.091 178.051 176.094 -0.224 0.000 1.099 397 V CA 1.368 63.579 62.300 -0.149 0.000 1.122 397 V CB -0.505 31.249 31.823 -0.114 0.000 0.708 397 V HN 0.543 nan 8.190 nan 0.000 0.490 398 S N 0.981 116.611 115.700 -0.117 0.000 2.399 398 S HA -0.179 4.284 4.470 -0.013 0.000 0.231 398 S C 2.174 176.686 174.600 -0.147 0.000 1.022 398 S CA 1.543 59.666 58.200 -0.127 0.000 0.983 398 S CB -0.437 62.724 63.200 -0.065 0.000 0.803 398 S HN 0.702 nan 8.310 nan 0.000 0.480 399 V N 0.479 120.324 119.914 -0.115 0.000 2.546 399 V HA -0.071 4.041 4.120 -0.013 0.000 0.254 399 V C 0.845 176.847 176.094 -0.154 0.000 1.076 399 V CA 1.119 63.359 62.300 -0.100 0.000 1.087 399 V CB -1.059 30.733 31.823 -0.051 0.000 0.674 399 V HN 0.398 nan 8.190 nan 0.000 0.470 400 I N 3.086 123.494 120.570 -0.269 0.000 2.428 400 I HA 0.343 4.505 4.170 -0.013 0.000 0.289 400 I C -2.024 173.875 176.117 -0.364 0.000 1.019 400 I CA -2.038 59.050 61.300 -0.353 0.000 1.351 400 I CB 1.219 38.851 38.000 -0.612 0.000 1.412 400 I HN 0.144 nan 8.210 nan 0.000 0.513 401 P HA 0.134 nan 4.420 nan 0.000 0.281 401 P C 0.243 177.430 177.300 -0.189 0.000 1.252 401 P CA -0.296 62.697 63.100 -0.179 0.000 0.778 401 P CB 1.198 32.839 31.700 -0.098 0.000 0.895 402 T N 0.622 115.099 114.554 -0.128 0.000 2.929 402 T HA 0.008 4.350 4.350 -0.013 0.000 0.271 402 T C 0.728 175.435 174.700 0.011 0.000 1.085 402 T CA 1.141 63.237 62.100 -0.007 0.000 1.125 402 T CB -0.056 68.820 68.868 0.015 0.000 0.874 402 T HN 0.528 nan 8.240 nan 0.000 0.494 403 S N -1.217 114.465 115.700 -0.030 0.000 2.638 403 S HA 0.658 5.120 4.470 -0.013 0.000 0.274 403 S C -0.117 174.462 174.600 -0.034 0.000 1.157 403 S CA -0.522 57.660 58.200 -0.031 0.000 0.826 403 S CB 2.052 65.237 63.200 -0.026 0.000 1.139 403 S HN 0.662 nan 8.310 nan 0.000 0.474 404 G N 1.343 110.124 108.800 -0.030 0.000 2.721 404 G HA2 -0.022 3.930 3.960 -0.013 0.000 0.686 404 G HA3 -0.022 3.930 3.960 -0.013 0.000 0.686 404 G C -1.356 173.534 174.900 -0.015 0.000 1.236 404 G CA -0.967 44.120 45.100 -0.021 0.000 0.786 404 G HN 0.735 nan 8.290 nan 0.000 0.616 405 D N -0.208 120.190 120.400 -0.003 0.000 2.531 405 D HA 0.322 4.954 4.640 -0.013 0.000 0.239 405 D C 0.436 176.754 176.300 0.031 0.000 1.144 405 D CA 1.214 55.223 54.000 0.016 0.000 0.869 405 D CB 1.845 42.664 40.800 0.032 0.000 1.160 405 D HN 1.010 nan 8.370 nan 0.000 0.484 406 V N 3.320 123.269 119.914 0.058 0.000 3.036 406 V HA 0.191 4.303 4.120 -0.013 0.000 0.288 406 V C -1.813 174.361 176.094 0.132 0.000 1.407 406 V CA -0.887 61.458 62.300 0.074 0.000 0.983 406 V CB 2.152 34.001 31.823 0.045 0.000 1.128 406 V HN 0.286 nan 8.190 nan 0.000 0.439 407 I N 6.634 127.271 120.570 0.113 0.000 2.330 407 I HA 0.449 4.611 4.170 -0.013 0.000 0.289 407 I C -0.015 176.140 176.117 0.064 0.000 1.001 407 I CA -0.633 60.736 61.300 0.115 0.000 1.193 407 I CB 1.359 39.409 38.000 0.084 0.000 1.345 407 I HN 0.318 nan 8.210 nan 0.000 0.461 408 V N 7.345 127.279 119.914 0.033 0.000 2.333 408 V HA 0.298 4.411 4.120 -0.013 0.000 0.274 408 V C 0.264 176.314 176.094 -0.073 0.000 1.028 408 V CA -0.670 61.623 62.300 -0.012 0.000 0.851 408 V CB 1.782 33.606 31.823 0.002 0.000 1.000 408 V HN 0.424 nan 8.190 nan 0.000 0.456 409 V N 5.191 125.106 119.914 0.001 0.000 2.318 409 V HA 0.828 4.940 4.120 -0.013 0.000 0.271 409 V C 0.450 176.589 176.094 0.074 0.000 1.030 409 V CA 0.038 62.358 62.300 0.034 0.000 0.844 409 V CB 0.709 32.592 31.823 0.100 0.000 1.015 409 V HN 1.009 nan 8.190 nan 0.000 0.460 410 A N 3.988 126.832 122.820 0.040 0.000 2.552 410 A HA 0.949 5.261 4.320 -0.013 0.000 0.288 410 A C 0.240 177.958 177.584 0.224 0.000 1.193 410 A CA -0.007 52.124 52.037 0.158 0.000 0.713 410 A CB 1.709 20.858 19.000 0.249 0.000 1.305 410 A HN 0.693 nan 8.150 nan 0.000 0.424 411 T N -2.184 112.538 114.554 0.280 0.000 3.204 411 T HA 0.352 4.694 4.350 -0.013 0.000 0.312 411 T C -0.119 174.823 174.700 0.403 0.000 1.254 411 T CA 0.504 62.781 62.100 0.296 0.000 0.913 411 T CB 0.063 69.034 68.868 0.171 0.000 2.143 411 T HN 0.361 nan 8.240 nan 0.000 0.569 412 D N 0.922 121.482 120.400 0.267 0.000 2.342 412 D HA 0.341 4.973 4.640 -0.013 0.000 0.221 412 D C 0.412 176.844 176.300 0.219 0.000 1.101 412 D CA -0.072 54.075 54.000 0.245 0.000 0.837 412 D CB -0.149 40.713 40.800 0.104 0.000 0.938 412 D HN 0.722 nan 8.370 nan 0.000 0.508 413 A N 1.198 124.148 122.820 0.217 0.000 2.505 413 A HA 0.049 4.361 4.320 -0.013 0.000 0.271 413 A C 0.529 178.301 177.584 0.313 0.000 1.112 413 A CA -0.118 52.034 52.037 0.191 0.000 0.781 413 A CB -0.214 18.821 19.000 0.058 0.000 1.059 413 A HN 0.342 nan 8.150 nan 0.000 0.508 414 L N 4.168 125.526 121.223 0.225 0.000 2.678 414 L HA 0.043 4.375 4.340 -0.013 0.000 0.276 414 L C 0.665 177.688 176.870 0.255 0.000 1.142 414 L CA -0.084 54.881 54.840 0.209 0.000 0.961 414 L CB 0.049 42.181 42.059 0.122 0.000 1.291 414 L HN 0.802 nan 8.230 nan 0.000 0.476 415 M N 3.265 123.037 119.600 0.286 0.000 3.763 415 M HA 0.075 4.547 4.480 -0.013 0.000 0.183 415 M C 0.522 176.916 176.300 0.158 0.000 1.544 415 M CA -0.004 55.418 55.300 0.203 0.000 1.722 415 M CB -1.251 31.364 32.600 0.025 0.000 1.155 415 M HN 0.427 nan 8.290 nan 0.000 0.528 416 T N 1.973 116.606 114.554 0.132 0.000 2.923 416 T HA 0.197 4.539 4.350 -0.013 0.000 0.304 416 T C 1.290 176.037 174.700 0.078 0.000 1.044 416 T CA 1.343 63.488 62.100 0.075 0.000 1.141 416 T CB 0.468 69.365 68.868 0.047 0.000 1.023 416 T HN 0.938 nan 8.240 nan 0.000 0.533 417 G N 1.714 110.548 108.800 0.056 0.000 2.165 417 G HA2 -0.109 3.843 3.960 -0.013 0.000 0.226 417 G HA3 -0.109 3.843 3.960 -0.013 0.000 0.226 417 G C -0.233 174.757 174.900 0.149 0.000 1.035 417 G CA -0.108 45.030 45.100 0.065 0.000 0.744 417 G HN 1.009 nan 8.290 nan 0.000 0.501 418 F N 0.707 120.622 119.950 -0.058 0.000 2.775 418 F HA 0.501 5.021 4.527 -0.011 0.000 0.339 418 F C -0.308 175.451 175.800 -0.069 0.000 1.159 418 F CA -0.304 57.650 58.000 -0.077 0.000 1.145 418 F CB 0.592 39.529 39.000 -0.104 0.000 1.408 418 F HN 0.107 nan 8.300 nan 0.000 0.597 419 T N 5.160 119.254 114.554 -0.766 0.000 2.869 419 T HA 0.425 4.767 4.350 -0.013 0.000 0.295 419 T C 1.233 175.178 174.700 -1.257 0.000 0.987 419 T CA 0.369 62.034 62.100 -0.725 0.000 1.109 419 T CB 1.421 70.055 68.868 -0.390 0.000 0.932 419 T HN 0.895 nan 8.240 nan 0.000 0.518 420 G N 1.705 110.051 108.800 -0.757 0.000 2.844 420 G HA2 -0.184 3.769 3.960 -0.013 0.000 0.211 420 G HA3 -0.184 3.769 3.960 -0.013 0.000 0.211 420 G C 0.373 174.742 174.900 -0.885 0.000 1.368 420 G CA 1.038 45.762 45.100 -0.626 0.000 0.815 420 G HN 0.870 nan 8.290 nan 0.000 0.649 421 D N -1.560 118.558 120.400 -0.470 0.000 2.778 421 D HA -0.133 4.499 4.640 -0.013 0.000 0.246 421 D C -0.970 175.045 176.300 -0.475 0.000 1.107 421 D CA 0.294 54.070 54.000 -0.374 0.000 0.732 421 D CB -1.584 39.007 40.800 -0.349 0.000 1.055 421 D HN 0.072 nan 8.370 nan 0.000 0.429 422 F N 0.597 120.527 119.950 -0.034 0.000 2.436 422 F HA 0.343 4.867 4.527 -0.005 0.000 0.340 422 F C 1.753 177.533 175.800 -0.032 0.000 1.113 422 F CA -0.994 56.982 58.000 -0.040 0.000 1.022 422 F CB 1.235 40.238 39.000 0.004 0.000 1.128 422 F HN -0.187 nan 8.300 nan 0.000 0.466 423 D N 0.583 121.024 120.400 0.069 0.000 2.218 423 D HA -0.069 4.563 4.640 -0.013 0.000 0.204 423 D C 0.603 177.006 176.300 0.173 0.000 0.976 423 D CA 1.193 55.227 54.000 0.056 0.000 0.853 423 D CB 0.189 40.965 40.800 -0.040 0.000 0.939 423 D HN 0.454 nan 8.370 nan 0.000 0.481 424 S N -1.392 114.464 115.700 0.260 0.000 2.611 424 S HA 0.556 5.018 4.470 -0.013 0.000 0.268 424 S C -1.164 173.589 174.600 0.255 0.000 1.156 424 S CA -0.949 57.424 58.200 0.290 0.000 0.817 424 S CB 2.424 65.812 63.200 0.314 0.000 1.122 424 S HN -0.164 nan 8.310 nan 0.000 0.466 425 V N 1.265 121.312 119.914 0.222 0.000 2.733 425 V HA 0.541 4.653 4.120 -0.013 0.000 0.306 425 V C -1.099 175.071 176.094 0.127 0.000 1.084 425 V CA -0.568 61.841 62.300 0.181 0.000 0.905 425 V CB 1.684 33.712 31.823 0.342 0.000 1.010 425 V HN 0.906 nan 8.190 nan 0.000 0.424 426 I N 3.561 124.156 120.570 0.041 0.000 2.378 426 I HA 0.527 4.689 4.170 -0.013 0.000 0.291 426 I C -0.997 175.222 176.117 0.170 0.000 0.992 426 I CA -0.273 61.000 61.300 -0.046 0.000 1.154 426 I CB 1.893 39.759 38.000 -0.224 0.000 1.315 426 I HN 0.551 nan 8.210 nan 0.000 0.448 427 D N 4.357 124.851 120.400 0.156 0.000 2.481 427 D HA 0.313 4.945 4.640 -0.013 0.000 0.244 427 D C 0.512 176.965 176.300 0.256 0.000 1.057 427 D CA -0.720 53.468 54.000 0.314 0.000 0.848 427 D CB 1.939 42.941 40.800 0.335 0.000 1.388 427 D HN 0.663 nan 8.370 nan 0.000 0.475 428 C N 1.369 120.742 119.300 0.122 0.000 2.618 428 C HA 0.285 4.737 4.460 -0.013 0.000 0.264 428 C C 0.644 175.540 174.990 -0.158 0.000 1.334 428 C CA -0.436 58.423 59.018 -0.265 0.000 1.731 428 C CB -1.788 25.235 27.740 -1.195 0.000 1.852 428 C HN 0.772 nan 8.230 nan 0.000 0.566 429 N N 1.403 120.095 118.700 -0.014 0.000 2.735 429 N HA -0.147 4.585 4.740 -0.013 0.000 0.248 429 N C -0.161 175.329 175.510 -0.034 0.000 1.083 429 N CA 1.491 54.550 53.050 0.014 0.000 0.703 429 N CB -1.856 36.677 38.487 0.077 0.000 1.005 429 N HN 0.941 nan 8.380 nan 0.000 0.550 430 T N -3.935 110.577 114.554 -0.069 0.000 2.903 430 T HA 0.791 5.133 4.350 -0.013 0.000 0.299 430 T C -0.417 174.280 174.700 -0.005 0.000 1.093 430 T CA -0.785 61.285 62.100 -0.049 0.000 1.002 430 T CB 2.058 70.871 68.868 -0.092 0.000 1.127 430 T HN 0.146 nan 8.240 nan 0.000 0.488 431 C N 1.451 120.758 119.300 0.012 0.000 2.712 431 C HA 0.736 5.188 4.460 -0.013 0.000 0.308 431 C C -0.007 175.017 174.990 0.057 0.000 1.201 431 C CA -0.794 58.246 59.018 0.036 0.000 1.554 431 C CB 1.682 29.431 27.740 0.015 0.000 2.117 431 C HN 0.874 nan 8.230 nan 0.000 0.480 432 V N 2.680 122.642 119.914 0.081 0.000 2.348 432 V HA 0.503 4.615 4.120 -0.013 0.000 0.270 432 V C 0.509 176.638 176.094 0.059 0.000 1.037 432 V CA 0.565 62.916 62.300 0.086 0.000 0.872 432 V CB 1.038 32.929 31.823 0.114 0.000 1.002 432 V HN 1.036 nan 8.190 nan 0.000 0.464 433 T N 4.414 119.001 114.554 0.055 0.000 2.807 433 T HA 0.557 4.899 4.350 -0.013 0.000 0.277 433 T C -0.891 173.850 174.700 0.068 0.000 1.006 433 T CA -0.523 61.610 62.100 0.055 0.000 1.006 433 T CB 1.754 70.653 68.868 0.052 0.000 1.274 433 T HN 0.699 nan 8.240 nan 0.000 0.569 434 Q N 0.870 120.719 119.800 0.083 0.000 2.365 434 Q HA 0.610 4.942 4.340 -0.013 0.000 0.269 434 Q C -1.216 174.844 176.000 0.100 0.000 1.061 434 Q CA -0.902 54.965 55.803 0.107 0.000 0.816 434 Q CB 2.271 31.111 28.738 0.171 0.000 1.325 434 Q HN 0.557 nan 8.270 nan 0.000 0.446 435 T N 0.445 115.047 114.554 0.079 0.000 2.907 435 T HA 0.411 4.753 4.350 -0.013 0.000 0.292 435 T C -1.160 173.559 174.700 0.031 0.000 1.043 435 T CA -0.621 61.514 62.100 0.059 0.000 1.003 435 T CB 2.067 70.958 68.868 0.037 0.000 1.084 435 T HN 0.370 nan 8.240 nan 0.000 0.483 436 V N 1.903 121.815 119.914 -0.003 0.000 2.435 436 V HA 0.637 4.749 4.120 -0.013 0.000 0.290 436 V C -1.287 174.640 176.094 -0.279 0.000 1.030 436 V CA -0.475 61.765 62.300 -0.101 0.000 0.881 436 V CB 1.504 33.289 31.823 -0.063 0.000 0.983 436 V HN 0.944 nan 8.190 nan 0.000 0.445 437 D N 4.931 125.181 120.400 -0.250 0.000 2.629 437 D HA 0.402 5.034 4.640 -0.013 0.000 0.250 437 D C -0.777 175.387 176.300 -0.226 0.000 1.126 437 D CA -0.367 53.489 54.000 -0.239 0.000 0.852 437 D CB 1.188 41.958 40.800 -0.051 0.000 1.335 437 D HN 0.382 nan 8.370 nan 0.000 0.518 438 F N 2.439 122.434 119.950 0.075 0.000 2.640 438 F HA 0.143 4.662 4.527 -0.013 0.000 0.354 438 F C 1.781 177.606 175.800 0.042 0.000 1.213 438 F CA -0.445 57.584 58.000 0.049 0.000 1.314 438 F CB -0.226 38.710 39.000 -0.106 0.000 1.679 438 F HN 0.307 nan 8.300 nan 0.000 0.622 439 S N -0.437 115.365 115.700 0.170 0.000 2.603 439 S HA -0.056 4.407 4.470 -0.013 0.000 0.229 439 S C 1.072 175.728 174.600 0.093 0.000 0.972 439 S CA -0.113 58.151 58.200 0.107 0.000 0.935 439 S CB -0.778 62.465 63.200 0.072 0.000 0.769 439 S HN 0.621 nan 8.310 nan 0.000 0.536 440 L N 1.685 122.981 121.223 0.122 0.000 3.936 440 L HA -0.196 4.136 4.340 -0.013 0.000 0.453 440 L C -0.538 176.360 176.870 0.046 0.000 1.158 440 L CA 0.916 55.803 54.840 0.079 0.000 0.831 440 L CB -1.653 40.435 42.059 0.049 0.000 1.746 440 L HN 0.610 nan 8.230 nan 0.000 0.912 441 D N -1.565 118.859 120.400 0.041 0.000 2.739 441 D HA 0.266 4.898 4.640 -0.013 0.000 0.335 441 D C -1.556 174.738 176.300 -0.011 0.000 1.216 441 D CA -1.286 52.722 54.000 0.013 0.000 0.808 441 D CB 0.660 41.469 40.800 0.015 0.000 1.121 441 D HN 0.131 nan 8.370 nan 0.000 0.499 442 P HA -0.011 nan 4.420 nan 0.000 0.238 442 P C 0.924 178.242 177.300 0.031 0.000 1.183 442 P CA 0.645 63.745 63.100 0.000 0.000 0.813 442 P CB 0.872 32.564 31.700 -0.014 0.000 0.944 443 T N -1.563 113.007 114.554 0.027 0.000 3.274 443 T HA 0.361 4.703 4.350 -0.013 0.000 0.186 443 T C 0.585 175.433 174.700 0.247 0.000 0.799 443 T CA -0.028 62.142 62.100 0.116 0.000 1.611 443 T CB -0.636 68.267 68.868 0.058 0.000 2.155 443 T HN 0.073 nan 8.240 nan 0.000 0.427 444 F N 0.247 120.335 119.950 0.231 0.000 2.675 444 F HA 0.863 5.382 4.527 -0.013 0.000 0.324 444 F C -1.282 174.598 175.800 0.133 0.000 1.106 444 F CA -1.182 56.940 58.000 0.203 0.000 0.970 444 F CB 1.467 40.652 39.000 0.308 0.000 1.385 444 F HN 0.276 nan 8.300 nan 0.000 0.489 445 T N 2.837 117.613 114.554 0.371 0.000 2.886 445 T HA 0.562 4.904 4.350 -0.013 0.000 0.292 445 T C -1.078 173.745 174.700 0.205 0.000 1.012 445 T CA -0.398 61.828 62.100 0.209 0.000 0.982 445 T CB 1.633 70.556 68.868 0.091 0.000 1.018 445 T HN 0.492 nan 8.240 nan 0.000 0.451 446 I N 4.171 124.816 120.570 0.125 0.000 2.371 446 I HA 0.292 4.455 4.170 -0.013 0.000 0.282 446 I C 0.311 176.434 176.117 0.010 0.000 1.031 446 I CA -0.698 60.607 61.300 0.009 0.000 1.180 446 I CB 0.862 38.718 38.000 -0.240 0.000 1.336 446 I HN 0.775 nan 8.210 nan 0.000 0.467 447 E N 3.611 123.831 120.200 0.034 0.000 2.195 447 E HA 0.584 4.926 4.350 -0.013 0.000 0.271 447 E C -0.302 176.330 176.600 0.054 0.000 0.923 447 E CA -0.849 55.577 56.400 0.042 0.000 0.790 447 E CB 1.970 31.693 29.700 0.038 0.000 1.155 447 E HN 0.443 nan 8.360 nan 0.000 0.402 448 T N 0.197 114.787 114.554 0.060 0.000 2.875 448 T HA 0.588 4.930 4.350 -0.013 0.000 0.284 448 T C 0.081 174.814 174.700 0.055 0.000 0.995 448 T CA -0.219 61.921 62.100 0.067 0.000 1.060 448 T CB 1.338 70.249 68.868 0.071 0.000 0.967 448 T HN 0.712 nan 8.240 nan 0.000 0.476 449 T N -1.018 113.568 114.554 0.053 0.000 2.762 449 T HA 0.665 5.007 4.350 -0.013 0.000 0.301 449 T C -0.275 174.448 174.700 0.039 0.000 1.299 449 T CA -0.780 61.345 62.100 0.041 0.000 1.005 449 T CB 1.153 70.040 68.868 0.030 0.000 1.377 449 T HN 0.952 nan 8.240 nan 0.000 0.504 450 T N -0.860 113.704 114.554 0.015 0.000 2.837 450 T HA 0.713 5.055 4.350 -0.013 0.000 0.285 450 T C -0.277 174.420 174.700 -0.005 0.000 0.984 450 T CA -0.739 61.358 62.100 -0.004 0.000 1.049 450 T CB 1.252 70.067 68.868 -0.089 0.000 0.947 450 T HN 1.216 nan 8.240 nan 0.000 0.472 451 V N 3.287 123.202 119.914 0.002 0.000 2.971 451 V HA 0.657 4.770 4.120 -0.013 0.000 0.309 451 V C -2.725 173.370 176.094 0.000 0.000 1.130 451 V CA -2.688 59.615 62.300 0.005 0.000 0.964 451 V CB 2.493 34.326 31.823 0.017 0.000 1.029 451 V HN 0.907 nan 8.190 nan 0.000 0.427 452 P HA 0.092 nan 4.420 nan 0.000 0.264 452 P C -0.437 176.863 177.300 -0.001 0.000 1.193 452 P CA 0.141 63.241 63.100 -0.000 0.000 0.763 452 P CB 0.445 32.149 31.700 0.006 0.000 0.810 453 Q N 2.995 122.790 119.800 -0.008 0.000 2.539 453 Q HA 0.021 4.353 4.340 -0.013 0.000 0.268 453 Q C -0.194 175.798 176.000 -0.014 0.000 1.109 453 Q CA 0.117 55.911 55.803 -0.015 0.000 0.968 453 Q CB 0.240 28.960 28.738 -0.029 0.000 1.309 453 Q HN 0.475 nan 8.270 nan 0.000 0.497 454 D N 0.310 120.700 120.400 -0.018 0.000 2.569 454 D HA 0.365 4.997 4.640 -0.013 0.000 0.266 454 D C 0.588 176.864 176.300 -0.039 0.000 1.164 454 D CA -0.115 53.874 54.000 -0.018 0.000 1.071 454 D CB 0.313 41.113 40.800 -0.000 0.000 1.183 454 D HN 0.594 nan 8.370 nan 0.000 0.613 455 A N -0.141 122.653 122.820 -0.044 0.000 1.865 455 A HA -0.123 4.189 4.320 -0.013 0.000 0.217 455 A C 2.346 179.881 177.584 -0.082 0.000 1.191 455 A CA 2.369 54.365 52.037 -0.069 0.000 0.623 455 A CB -1.193 17.764 19.000 -0.071 0.000 0.826 455 A HN 0.376 nan 8.150 nan 0.000 0.444 456 V N -0.242 119.637 119.914 -0.059 0.000 2.287 456 V HA -0.253 3.859 4.120 -0.013 0.000 0.248 456 V C 2.847 178.903 176.094 -0.063 0.000 1.053 456 V CA 2.461 64.729 62.300 -0.054 0.000 1.027 456 V CB -0.997 30.843 31.823 0.029 0.000 0.646 456 V HN 0.706 nan 8.190 nan 0.000 0.447 457 S N -0.413 115.252 115.700 -0.058 0.000 2.359 457 S HA -0.281 4.181 4.470 -0.013 0.000 0.224 457 S C 2.246 176.762 174.600 -0.139 0.000 1.035 457 S CA 2.034 60.179 58.200 -0.093 0.000 1.018 457 S CB -0.373 62.781 63.200 -0.076 0.000 0.876 457 S HN 0.530 nan 8.310 nan 0.000 0.448 458 R N 0.167 120.595 120.500 -0.120 0.000 2.091 458 R HA -0.046 4.286 4.340 -0.013 0.000 0.238 458 R C 2.480 178.643 176.300 -0.228 0.000 1.136 458 R CA 1.761 57.774 56.100 -0.145 0.000 0.959 458 R CB -0.521 29.706 30.300 -0.122 0.000 0.856 458 R HN 0.428 nan 8.270 nan 0.000 0.437 459 S N 0.521 116.105 115.700 -0.194 0.000 2.368 459 S HA -0.148 4.314 4.470 -0.013 0.000 0.224 459 S C 1.799 176.286 174.600 -0.187 0.000 1.029 459 S CA 1.209 59.283 58.200 -0.209 0.000 0.988 459 S CB -0.069 63.027 63.200 -0.172 0.000 0.838 459 S HN 0.444 nan 8.310 nan 0.000 0.462 460 Q N 0.561 120.273 119.800 -0.146 0.000 2.046 460 Q HA -0.013 4.319 4.340 -0.013 0.000 0.200 460 Q C 2.458 178.389 176.000 -0.114 0.000 0.975 460 Q CA 0.782 56.522 55.803 -0.105 0.000 0.836 460 Q CB -0.167 28.525 28.738 -0.078 0.000 0.896 460 Q HN 0.294 nan 8.270 nan 0.000 0.428 461 R N 0.824 121.187 120.500 -0.228 0.000 2.097 461 R HA -0.169 4.163 4.340 -0.013 0.000 0.236 461 R C 2.212 178.533 176.300 0.035 0.000 1.135 461 R CA 1.580 57.502 56.100 -0.298 0.000 0.934 461 R CB -0.741 29.323 30.300 -0.394 0.000 0.846 461 R HN 0.278 nan 8.270 nan 0.000 0.431 462 R N 0.344 120.732 120.500 -0.187 0.000 2.096 462 R HA -0.084 4.248 4.340 -0.013 0.000 0.235 462 R C 2.108 178.349 176.300 -0.098 0.000 1.127 462 R CA 1.584 57.497 56.100 -0.313 0.000 0.968 462 R CB -0.550 29.257 30.300 -0.822 0.000 0.861 462 R HN 0.345 nan 8.270 nan 0.000 0.440 463 G N 0.399 109.131 108.800 -0.112 0.000 2.653 463 G HA2 -0.176 3.776 3.960 -0.013 0.000 0.212 463 G HA3 -0.176 3.776 3.960 -0.013 0.000 0.212 463 G C 1.068 175.986 174.900 0.030 0.000 1.138 463 G CA -0.082 44.970 45.100 -0.080 0.000 0.782 463 G HN 0.198 nan 8.290 nan 0.000 0.535 464 R N -0.260 120.315 120.500 0.124 0.000 2.313 464 R HA 0.105 4.437 4.340 -0.013 0.000 0.199 464 R C 0.754 177.202 176.300 0.245 0.000 0.958 464 R CA 0.267 56.495 56.100 0.213 0.000 1.047 464 R CB -0.358 30.134 30.300 0.320 0.000 0.955 464 R HN 0.324 nan 8.270 nan 0.000 0.481 465 T N -2.420 112.248 114.554 0.191 0.000 2.831 465 T HA 0.456 4.798 4.350 -0.013 0.000 0.287 465 T C 0.085 174.875 174.700 0.151 0.000 1.070 465 T CA 0.191 62.410 62.100 0.198 0.000 1.010 465 T CB 1.499 70.510 68.868 0.239 0.000 1.264 465 T HN 0.303 nan 8.240 nan 0.000 0.532 466 G N 2.105 110.990 108.800 0.142 0.000 2.283 466 G HA2 -0.237 3.715 3.960 -0.013 0.000 0.280 466 G HA3 -0.237 3.715 3.960 -0.013 0.000 0.280 466 G C 0.017 174.995 174.900 0.130 0.000 1.029 466 G CA 0.450 45.632 45.100 0.135 0.000 0.840 466 G HN 0.764 nan 8.290 nan 0.000 0.505 467 R N -0.247 120.303 120.500 0.084 0.000 2.272 467 R HA 0.446 4.778 4.340 -0.013 0.000 0.334 467 R C 1.639 177.960 176.300 0.035 0.000 1.117 467 R CA 0.697 56.833 56.100 0.059 0.000 0.966 467 R CB 0.412 30.722 30.300 0.017 0.000 1.049 467 R HN 1.080 nan 8.270 nan 0.000 0.477 468 G N 2.871 111.699 108.800 0.046 0.000 2.417 468 G HA2 -0.389 3.563 3.960 -0.013 0.000 0.233 468 G HA3 -0.389 3.563 3.960 -0.013 0.000 0.233 468 G C 0.538 175.443 174.900 0.009 0.000 1.103 468 G CA 0.605 45.717 45.100 0.019 0.000 0.647 468 G HN 0.599 nan 8.290 nan 0.000 0.512 469 R N -1.059 119.449 120.500 0.014 0.000 3.149 469 R HA 0.865 5.197 4.340 -0.013 0.000 0.213 469 R C 0.023 176.334 176.300 0.018 0.000 1.639 469 R CA -0.849 55.256 56.100 0.009 0.000 0.930 469 R CB 0.272 30.575 30.300 0.006 0.000 2.313 469 R HN 0.178 nan 8.270 nan 0.000 0.533 470 M N 0.914 120.529 119.600 0.025 0.000 2.294 470 M HA 0.466 4.938 4.480 -0.013 0.000 0.335 470 M C -0.429 175.911 176.300 0.067 0.000 1.079 470 M CA -0.442 54.882 55.300 0.039 0.000 0.982 470 M CB 1.573 34.190 32.600 0.030 0.000 1.651 470 M HN 0.905 nan 8.290 nan 0.000 0.437 471 G N 3.371 112.228 108.800 0.096 0.000 2.605 471 G HA2 0.860 4.812 3.960 -0.013 0.000 0.296 471 G HA3 0.860 4.812 3.960 -0.013 0.000 0.296 471 G C -1.358 173.635 174.900 0.156 0.000 1.304 471 G CA -0.609 44.570 45.100 0.133 0.000 0.941 471 G HN 0.632 nan 8.290 nan 0.000 0.475 472 I N 0.030 120.709 120.570 0.183 0.000 2.474 472 I HA 0.349 4.511 4.170 -0.013 0.000 0.294 472 I C -1.474 174.801 176.117 0.264 0.000 1.005 472 I CA -0.969 60.446 61.300 0.192 0.000 1.113 472 I CB 2.390 40.473 38.000 0.138 0.000 1.289 472 I HN 0.464 nan 8.210 nan 0.000 0.436 473 Y N 5.911 126.297 120.300 0.144 0.000 2.376 473 Y HA 0.505 5.046 4.550 -0.015 0.000 0.326 473 Y C -0.675 175.358 175.900 0.222 0.000 0.970 473 Y CA -0.811 57.396 58.100 0.178 0.000 1.248 473 Y CB 0.854 39.422 38.460 0.180 0.000 1.117 473 Y HN 0.457 nan 8.280 nan 0.000 0.476 474 R N 6.755 127.082 120.500 -0.288 0.000 2.294 474 R HA 0.476 4.808 4.340 -0.013 0.000 0.319 474 R C -1.241 174.781 176.300 -0.463 0.000 0.984 474 R CA -0.576 55.325 56.100 -0.332 0.000 0.861 474 R CB 0.969 31.120 30.300 -0.249 0.000 1.104 474 R HN 0.603 nan 8.270 nan 0.000 0.451 475 F N -0.862 118.826 119.950 -0.436 0.000 2.639 475 F HA 0.576 5.094 4.527 -0.015 0.000 0.339 475 F C 0.367 176.120 175.800 -0.078 0.000 1.071 475 F CA -1.197 56.628 58.000 -0.292 0.000 0.994 475 F CB 0.336 39.201 39.000 -0.224 0.000 1.341 475 F HN 0.057 nan 8.300 nan 0.000 0.498 476 V N -0.847 119.176 119.914 0.182 0.000 2.908 476 V HA 0.181 4.293 4.120 -0.013 0.000 0.240 476 V C 0.208 176.435 176.094 0.220 0.000 1.117 476 V CA 0.992 63.369 62.300 0.128 0.000 1.133 476 V CB 0.503 32.418 31.823 0.153 0.000 0.857 476 V HN 0.893 nan 8.190 nan 0.000 0.478 477 T N 2.253 117.011 114.554 0.340 0.000 2.841 477 T HA 0.367 4.709 4.350 -0.013 0.000 0.283 477 T C -1.808 173.089 174.700 0.329 0.000 1.000 477 T CA -0.991 61.276 62.100 0.279 0.000 0.977 477 T CB 2.681 71.632 68.868 0.138 0.000 0.979 477 T HN 0.086 nan 8.240 nan 0.000 0.446 478 P HA 0.076 nan 4.420 nan 0.000 0.207 478 P C 0.968 178.226 177.300 -0.071 0.000 1.212 478 P CA 0.403 63.524 63.100 0.036 0.000 0.914 478 P CB -0.320 31.481 31.700 0.169 0.000 0.750 479 G N 0.596 109.392 108.800 -0.006 0.000 2.630 479 G HA2 0.221 4.173 3.960 -0.013 0.000 0.236 479 G HA3 0.221 4.173 3.960 -0.013 0.000 0.236 479 G C -0.303 174.583 174.900 -0.024 0.000 1.248 479 G CA -0.110 44.978 45.100 -0.021 0.000 0.844 479 G HN 0.480 nan 8.290 nan 0.000 0.588 480 E N -0.648 119.533 120.200 -0.031 0.000 2.393 480 E HA 0.527 4.869 4.350 -0.013 0.000 0.273 480 E C -0.676 175.911 176.600 -0.021 0.000 0.918 480 E CA -1.228 55.155 56.400 -0.028 0.000 0.773 480 E CB 1.582 31.253 29.700 -0.048 0.000 1.275 480 E HN 0.620 nan 8.360 nan 0.000 0.451 481 R N 0.512 121.003 120.500 -0.015 0.000 2.221 481 R HA 0.409 4.741 4.340 -0.013 0.000 0.327 481 R C -2.565 173.728 176.300 -0.013 0.000 1.033 481 R CA -2.033 54.061 56.100 -0.010 0.000 0.887 481 R CB 0.011 30.311 30.300 -0.001 0.000 1.057 481 R HN 0.203 nan 8.270 nan 0.000 0.455 482 P HA -0.104 nan 4.420 nan 0.000 0.262 482 P C -0.032 177.264 177.300 -0.007 0.000 1.182 482 P CA 0.416 63.504 63.100 -0.020 0.000 0.761 482 P CB 0.777 32.465 31.700 -0.021 0.000 0.795 483 S N 2.389 118.084 115.700 -0.007 0.000 2.633 483 S HA 0.470 4.932 4.470 -0.013 0.000 0.257 483 S C 1.167 175.785 174.600 0.030 0.000 1.265 483 S CA 0.235 58.447 58.200 0.020 0.000 0.980 483 S CB -0.139 63.074 63.200 0.021 0.000 1.017 483 S HN 0.886 nan 8.310 nan 0.000 0.577 484 G N -0.717 108.126 108.800 0.072 0.000 2.138 484 G HA2 -0.127 3.825 3.960 -0.013 0.000 0.193 484 G HA3 -0.127 3.825 3.960 -0.013 0.000 0.193 484 G C -0.348 174.612 174.900 0.100 0.000 0.998 484 G CA 0.085 45.237 45.100 0.087 0.000 0.668 484 G HN 0.721 nan 8.290 nan 0.000 0.516 485 M N -0.508 119.162 119.600 0.117 0.000 2.433 485 M HA 0.718 5.190 4.480 -0.013 0.000 0.290 485 M C -0.670 175.729 176.300 0.165 0.000 1.173 485 M CA -0.964 54.370 55.300 0.058 0.000 0.905 485 M CB 2.355 34.952 32.600 -0.005 0.000 1.692 485 M HN 0.423 nan 8.290 nan 0.000 0.462 486 F N -1.372 118.594 119.950 0.027 0.000 2.613 486 F HA 0.746 5.266 4.527 -0.013 0.000 0.310 486 F C -0.753 175.063 175.800 0.027 0.000 1.085 486 F CA -1.191 56.819 58.000 0.018 0.000 0.945 486 F CB 0.837 39.837 39.000 -0.000 0.000 1.298 486 F HN 0.498 nan 8.300 nan 0.000 0.455 487 D N 0.750 121.293 120.400 0.238 0.000 2.368 487 D HA 0.127 4.759 4.640 -0.013 0.000 0.240 487 D C 1.275 177.712 176.300 0.227 0.000 1.169 487 D CA 0.520 54.615 54.000 0.158 0.000 0.906 487 D CB 1.727 42.614 40.800 0.145 0.000 1.187 487 D HN 0.702 nan 8.370 nan 0.000 0.435 488 S N 0.865 116.693 115.700 0.213 0.000 2.419 488 S HA -0.176 4.286 4.470 -0.013 0.000 0.233 488 S C 1.899 176.698 174.600 0.333 0.000 1.016 488 S CA 1.603 60.026 58.200 0.372 0.000 0.974 488 S CB -0.485 63.087 63.200 0.621 0.000 0.786 488 S HN 0.547 nan 8.310 nan 0.000 0.492 489 S N 0.741 116.576 115.700 0.224 0.000 2.419 489 S HA -0.075 4.387 4.470 -0.013 0.000 0.235 489 S C 1.728 176.357 174.600 0.048 0.000 1.019 489 S CA 1.304 59.570 58.200 0.110 0.000 0.982 489 S CB -0.875 62.429 63.200 0.174 0.000 0.789 489 S HN 0.391 nan 8.310 nan 0.000 0.490 490 V N 2.132 122.104 119.914 0.097 0.000 2.427 490 V HA -0.075 4.037 4.120 -0.013 0.000 0.248 490 V C 2.504 178.553 176.094 -0.076 0.000 1.051 490 V CA 1.549 63.842 62.300 -0.011 0.000 1.048 490 V CB -0.872 30.956 31.823 0.008 0.000 0.666 490 V HN 0.483 nan 8.190 nan 0.000 0.456 491 L N -0.417 120.827 121.223 0.035 0.000 2.083 491 L HA -0.243 4.089 4.340 -0.013 0.000 0.209 491 L C 2.705 179.446 176.870 -0.214 0.000 1.083 491 L CA 1.696 56.541 54.840 0.007 0.000 0.752 491 L CB -0.844 41.375 42.059 0.267 0.000 0.899 491 L HN 0.515 nan 8.230 nan 0.000 0.433 492 C N 0.666 119.602 119.300 -0.607 0.000 2.429 492 C HA -0.144 4.308 4.460 -0.013 0.000 0.277 492 C C 2.618 177.479 174.990 -0.214 0.000 1.262 492 C CA 1.005 59.573 59.018 -0.749 0.000 1.733 492 C CB -0.628 26.436 27.740 -1.126 0.000 2.010 492 C HN 0.516 nan 8.230 nan 0.000 0.483 493 E N -0.357 119.717 120.200 -0.209 0.000 2.110 493 E HA -0.206 4.136 4.350 -0.013 0.000 0.193 493 E C 2.267 178.708 176.600 -0.266 0.000 0.988 493 E CA 1.727 57.939 56.400 -0.313 0.000 0.804 493 E CB -0.274 29.179 29.700 -0.411 0.000 0.745 493 E HN 0.772 nan 8.360 nan 0.000 0.458 494 C N 0.351 119.483 119.300 -0.280 0.000 2.436 494 C HA -0.149 4.303 4.460 -0.013 0.000 0.277 494 C C 2.450 177.198 174.990 -0.403 0.000 1.241 494 C CA 0.524 59.347 59.018 -0.325 0.000 1.721 494 C CB -1.161 26.337 27.740 -0.402 0.000 2.043 494 C HN 0.436 nan 8.230 nan 0.000 0.472 495 Y N 1.065 121.087 120.300 -0.464 0.000 2.207 495 Y HA -0.202 4.340 4.550 -0.013 0.000 0.287 495 Y C 2.462 177.754 175.900 -1.014 0.000 1.156 495 Y CA 2.043 59.678 58.100 -0.774 0.000 1.182 495 Y CB -0.636 37.188 38.460 -1.061 0.000 0.979 495 Y HN 0.441 nan 8.280 nan 0.000 0.521 496 D N -0.067 119.933 120.400 -0.666 0.000 2.097 496 D HA -0.191 4.441 4.640 -0.013 0.000 0.195 496 D C 2.241 178.471 176.300 -0.116 0.000 0.989 496 D CA 1.377 55.234 54.000 -0.240 0.000 0.827 496 D CB -0.013 40.875 40.800 0.147 0.000 0.966 496 D HN 0.327 nan 8.370 nan 0.000 0.456 497 A N 0.807 123.573 122.820 -0.090 0.000 1.858 497 A HA -0.036 4.276 4.320 -0.013 0.000 0.216 497 A C 2.493 180.053 177.584 -0.040 0.000 1.190 497 A CA 2.257 54.313 52.037 0.033 0.000 0.617 497 A CB -1.394 17.626 19.000 0.033 0.000 0.827 497 A HN 0.376 nan 8.150 nan 0.000 0.443 498 G N -1.162 107.611 108.800 -0.045 0.000 2.517 498 G HA2 -0.301 3.651 3.960 -0.013 0.000 0.222 498 G HA3 -0.301 3.651 3.960 -0.013 0.000 0.222 498 G C 1.396 176.257 174.900 -0.065 0.000 1.109 498 G CA 1.468 46.572 45.100 0.006 0.000 0.746 498 G HN 0.554 nan 8.290 nan 0.000 0.576 499 C N -0.307 118.886 119.300 -0.178 0.000 2.551 499 C HA 0.557 5.009 4.460 -0.013 0.000 0.277 499 C C 3.179 178.144 174.990 -0.043 0.000 1.349 499 C CA 0.387 59.278 59.018 -0.213 0.000 1.750 499 C CB -0.196 27.144 27.740 -0.666 0.000 2.058 499 C HN 0.553 nan 8.230 nan 0.000 0.518 500 A N -1.280 121.508 122.820 -0.052 0.000 2.014 500 A HA 0.171 4.483 4.320 -0.013 0.000 0.210 500 A C 1.581 178.879 177.584 -0.477 0.000 1.188 500 A CA 0.486 52.414 52.037 -0.181 0.000 0.731 500 A CB -0.317 18.528 19.000 -0.258 0.000 0.858 500 A HN 0.682 nan 8.150 nan 0.000 0.464 501 W N -2.465 118.663 121.300 -0.287 0.000 3.033 501 W HA 0.229 4.881 4.660 -0.012 0.000 0.250 501 W C 1.004 177.294 176.519 -0.381 0.000 1.105 501 W CA 0.167 57.232 57.345 -0.466 0.000 1.655 501 W CB 0.054 28.955 29.460 -0.930 0.000 1.001 501 W HN 0.265 nan 8.180 nan 0.000 0.653 502 Y N 1.310 121.731 120.300 0.201 0.000 2.532 502 Y HA 0.222 4.764 4.550 -0.013 0.000 0.283 502 Y C 0.242 176.160 175.900 0.030 0.000 1.181 502 Y CA -0.830 57.320 58.100 0.084 0.000 1.256 502 Y CB -1.378 37.096 38.460 0.024 0.000 1.112 502 Y HN 0.017 nan 8.280 nan 0.000 0.521 503 E N 0.757 121.029 120.200 0.119 0.000 2.199 503 E HA -0.235 4.107 4.350 -0.013 0.000 0.208 503 E C -0.858 175.776 176.600 0.056 0.000 1.310 503 E CA 0.301 56.743 56.400 0.070 0.000 0.709 503 E CB -1.557 28.183 29.700 0.068 0.000 1.127 503 E HN 0.488 nan 8.360 nan 0.000 0.354 504 L N 1.015 122.265 121.223 0.044 0.000 2.313 504 L HA 0.289 4.621 4.340 -0.013 0.000 0.283 504 L C 1.120 177.985 176.870 -0.009 0.000 1.013 504 L CA -0.725 54.124 54.840 0.015 0.000 0.816 504 L CB 1.560 43.623 42.059 0.006 0.000 1.236 504 L HN 0.110 nan 8.230 nan 0.000 0.419 505 T N -0.361 114.195 114.554 0.004 0.000 2.900 505 T HA 0.159 4.501 4.350 -0.013 0.000 0.307 505 T C -1.856 172.866 174.700 0.036 0.000 1.065 505 T CA -1.356 60.752 62.100 0.014 0.000 1.105 505 T CB 1.035 69.918 68.868 0.025 0.000 0.979 505 T HN 0.335 nan 8.240 nan 0.000 0.544 506 P HA -0.124 nan 4.420 nan 0.000 0.217 506 P C 1.609 179.044 177.300 0.225 0.000 1.151 506 P CA 1.683 64.907 63.100 0.208 0.000 0.849 506 P CB -0.252 31.542 31.700 0.156 0.000 0.787 507 A N -0.091 122.802 122.820 0.122 0.000 1.873 507 A HA -0.231 4.081 4.320 -0.013 0.000 0.215 507 A C 2.134 179.761 177.584 0.073 0.000 1.186 507 A CA 1.633 53.731 52.037 0.101 0.000 0.616 507 A CB -1.168 17.871 19.000 0.065 0.000 0.823 507 A HN 0.183 nan 8.150 nan 0.000 0.442 508 E N -0.682 119.542 120.200 0.039 0.000 2.085 508 E HA -0.155 4.187 4.350 -0.013 0.000 0.194 508 E C 2.046 178.633 176.600 -0.022 0.000 0.994 508 E CA 1.663 58.067 56.400 0.006 0.000 0.801 508 E CB -0.441 29.256 29.700 -0.006 0.000 0.743 508 E HN 0.596 nan 8.360 nan 0.000 0.453 509 T N 0.658 115.182 114.554 -0.049 0.000 2.746 509 T HA -0.120 4.222 4.350 -0.013 0.000 0.267 509 T C 2.160 176.762 174.700 -0.162 0.000 1.039 509 T CA 1.227 63.214 62.100 -0.188 0.000 1.142 509 T CB -0.167 68.459 68.868 -0.402 0.000 0.866 509 T HN 0.041 nan 8.240 nan 0.000 0.444 510 S N 0.784 116.504 115.700 0.033 0.000 2.370 510 S HA -0.104 4.358 4.470 -0.013 0.000 0.226 510 S C 2.318 176.961 174.600 0.071 0.000 1.033 510 S CA 0.903 59.185 58.200 0.137 0.000 1.011 510 S CB -0.536 62.810 63.200 0.243 0.000 0.852 510 S HN 0.282 nan 8.310 nan 0.000 0.457 511 V N 2.392 122.334 119.914 0.046 0.000 2.255 511 V HA -0.259 3.853 4.120 -0.013 0.000 0.247 511 V C 2.447 178.555 176.094 0.024 0.000 1.051 511 V CA 1.913 64.234 62.300 0.034 0.000 1.018 511 V CB -0.706 31.128 31.823 0.019 0.000 0.641 511 V HN 0.436 nan 8.190 nan 0.000 0.445 512 R N -0.197 120.299 120.500 -0.006 0.000 2.083 512 R HA -0.133 4.199 4.340 -0.013 0.000 0.237 512 R C 2.301 178.613 176.300 0.021 0.000 1.137 512 R CA 1.540 57.637 56.100 -0.005 0.000 0.951 512 R CB -0.595 29.674 30.300 -0.052 0.000 0.851 512 R HN 0.410 nan 8.270 nan 0.000 0.434 513 L N 0.370 121.582 121.223 -0.019 0.000 2.141 513 L HA -0.137 4.195 4.340 -0.013 0.000 0.209 513 L C 2.721 179.671 176.870 0.133 0.000 1.094 513 L CA 0.987 55.838 54.840 0.018 0.000 0.763 513 L CB -0.324 41.703 42.059 -0.054 0.000 0.908 513 L HN 0.096 nan 8.230 nan 0.000 0.437 514 R N 0.934 121.500 120.500 0.110 0.000 2.073 514 R HA -0.126 4.206 4.340 -0.013 0.000 0.234 514 R C 2.223 178.592 176.300 0.114 0.000 1.134 514 R CA 1.783 57.953 56.100 0.118 0.000 0.952 514 R CB -0.753 29.602 30.300 0.092 0.000 0.850 514 R HN 0.281 nan 8.270 nan 0.000 0.433 515 A N -0.649 122.230 122.820 0.097 0.000 1.940 515 A HA -0.208 4.104 4.320 -0.013 0.000 0.219 515 A C 2.175 179.825 177.584 0.110 0.000 1.176 515 A CA 1.590 53.677 52.037 0.082 0.000 0.631 515 A CB -0.940 18.099 19.000 0.064 0.000 0.814 515 A HN 0.601 nan 8.150 nan 0.000 0.446 516 Y N -0.354 119.966 120.300 0.032 0.000 2.200 516 Y HA -0.088 4.454 4.550 -0.014 0.000 0.290 516 Y C 1.824 177.763 175.900 0.067 0.000 1.137 516 Y CA 1.473 59.599 58.100 0.043 0.000 1.163 516 Y CB -0.140 38.337 38.460 0.029 0.000 0.988 516 Y HN 0.193 nan 8.280 nan 0.000 0.518 517 L N 0.628 122.015 121.223 0.273 0.000 2.291 517 L HA -0.125 4.207 4.340 -0.013 0.000 0.214 517 L C 1.586 178.496 176.870 0.066 0.000 1.120 517 L CA 1.509 56.459 54.840 0.184 0.000 0.799 517 L CB -1.142 41.033 42.059 0.193 0.000 0.925 517 L HN 0.341 nan 8.230 nan 0.000 0.446 518 N N -1.782 116.948 118.700 0.051 0.000 2.446 518 N HA -0.036 4.697 4.740 -0.013 0.000 0.179 518 N C 0.017 175.529 175.510 0.004 0.000 1.054 518 N CA 0.227 53.294 53.050 0.028 0.000 0.905 518 N CB 0.170 38.678 38.487 0.034 0.000 0.973 518 N HN 0.225 nan 8.380 nan 0.000 0.448 519 T N 2.879 117.413 114.554 -0.033 0.000 2.737 519 T HA 0.233 4.575 4.350 -0.013 0.000 0.296 519 T C -2.268 172.412 174.700 -0.034 0.000 0.922 519 T CA -1.146 60.928 62.100 -0.044 0.000 1.079 519 T CB 1.453 70.262 68.868 -0.098 0.000 0.892 519 T HN -0.026 nan 8.240 nan 0.000 0.514 520 P HA 0.397 nan 4.420 nan 0.000 0.274 520 P C 1.153 178.492 177.300 0.065 0.000 1.256 520 P CA 0.155 63.275 63.100 0.032 0.000 0.795 520 P CB 0.309 32.033 31.700 0.041 0.000 1.038 521 G N -1.123 107.648 108.800 -0.049 0.000 2.179 521 G HA2 -0.222 3.730 3.960 -0.013 0.000 0.260 521 G HA3 -0.222 3.730 3.960 -0.013 0.000 0.260 521 G C -0.140 174.733 174.900 -0.044 0.000 0.977 521 G CA -0.102 44.880 45.100 -0.196 0.000 0.641 521 G HN 0.406 nan 8.290 nan 0.000 0.533 522 L N 0.579 121.789 121.223 -0.022 0.000 2.334 522 L HA 0.534 4.866 4.340 -0.013 0.000 0.270 522 L C -1.901 174.999 176.870 0.051 0.000 1.018 522 L CA -2.553 52.265 54.840 -0.036 0.000 0.811 522 L CB 1.558 43.420 42.059 -0.328 0.000 1.271 522 L HN -0.175 nan 8.230 nan 0.000 0.443 523 P HA -0.018 nan 4.420 nan 0.000 0.265 523 P C -0.826 176.673 177.300 0.332 0.000 1.187 523 P CA -0.017 63.265 63.100 0.304 0.000 0.766 523 P CB 0.488 32.465 31.700 0.461 0.000 0.820 524 V N 1.218 121.189 119.914 0.095 0.000 3.177 524 V HA 0.918 5.030 4.120 -0.013 0.000 0.319 524 V C -0.107 175.689 176.094 -0.497 0.000 1.125 524 V CA -0.786 61.460 62.300 -0.090 0.000 1.029 524 V CB 1.542 33.325 31.823 -0.066 0.000 1.119 524 V HN 0.994 nan 8.190 nan 0.000 0.452 525 C N 0.070 119.087 119.300 -0.471 0.000 3.176 525 C HA 0.460 4.912 4.460 -0.013 0.000 0.343 525 C C -0.719 174.078 174.990 -0.320 0.000 1.332 525 C CA -0.696 57.983 59.018 -0.566 0.000 1.200 525 C CB 0.730 27.762 27.740 -1.179 0.000 1.440 525 C HN 1.170 nan 8.230 nan 0.000 0.458 526 Q N 1.368 120.985 119.800 -0.305 0.000 2.349 526 Q HA 0.178 4.510 4.340 -0.013 0.000 0.287 526 Q C -0.277 175.525 176.000 -0.331 0.000 1.044 526 Q CA 0.675 56.269 55.803 -0.349 0.000 0.918 526 Q CB 0.493 28.894 28.738 -0.562 0.000 1.242 526 Q HN 0.673 nan 8.270 nan 0.000 0.405 527 D N 1.818 122.114 120.400 -0.174 0.000 2.470 527 D HA 0.020 4.652 4.640 -0.013 0.000 0.226 527 D C -0.412 175.981 176.300 0.156 0.000 1.196 527 D CA 0.148 54.154 54.000 0.009 0.000 0.979 527 D CB -0.122 40.708 40.800 0.049 0.000 1.059 527 D HN 0.523 nan 8.370 nan 0.000 0.515 528 H N 3.022 122.217 119.070 0.209 0.000 2.469 528 H HA 0.180 4.728 4.556 -0.013 0.000 0.286 528 H C 1.625 177.158 175.328 0.340 0.000 1.106 528 H CA -0.372 55.802 56.048 0.210 0.000 1.055 528 H CB 0.906 30.810 29.762 0.236 0.000 1.618 528 H HN 0.268 nan 8.280 nan 0.000 0.559 529 L N 0.389 121.870 121.223 0.429 0.000 1.989 529 L HA -0.214 4.118 4.340 -0.013 0.000 0.211 529 L C 2.526 179.556 176.870 0.266 0.000 1.071 529 L CA 1.742 56.848 54.840 0.442 0.000 0.749 529 L CB -0.355 41.917 42.059 0.354 0.000 0.890 529 L HN 0.444 nan 8.230 nan 0.000 0.431 530 E N 0.011 120.320 120.200 0.183 0.000 2.130 530 E HA -0.287 4.055 4.350 -0.013 0.000 0.196 530 E C 2.086 178.693 176.600 0.012 0.000 0.998 530 E CA 1.504 57.958 56.400 0.089 0.000 0.806 530 E CB -0.138 29.605 29.700 0.072 0.000 0.738 530 E HN 0.355 nan 8.360 nan 0.000 0.459 531 F N -0.187 119.679 119.950 -0.140 0.000 2.031 531 F HA -0.141 4.378 4.527 -0.013 0.000 0.295 531 F C 1.662 177.289 175.800 -0.289 0.000 1.133 531 F CA 1.862 59.668 58.000 -0.323 0.000 1.188 531 F CB -0.839 37.797 39.000 -0.607 0.000 0.974 531 F HN 0.093 nan 8.300 nan 0.000 0.473 532 W N 0.964 122.054 121.300 -0.350 0.000 2.342 532 W HA -0.187 4.465 4.660 -0.013 0.000 0.297 532 W C 2.613 178.699 176.519 -0.721 0.000 1.213 532 W CA 1.269 58.295 57.345 -0.532 0.000 1.251 532 W CB -0.541 28.730 29.460 -0.313 0.000 1.136 532 W HN 0.176 nan 8.180 nan 0.000 0.526 533 E N 0.175 120.044 120.200 -0.551 0.000 2.153 533 E HA -0.184 4.158 4.350 -0.013 0.000 0.194 533 E C 2.012 178.533 176.600 -0.131 0.000 0.988 533 E CA 1.528 57.688 56.400 -0.400 0.000 0.811 533 E CB -0.102 29.539 29.700 -0.098 0.000 0.746 533 E HN 0.141 nan 8.360 nan 0.000 0.466 534 S N -0.024 115.573 115.700 -0.171 0.000 2.355 534 S HA -0.128 4.334 4.470 -0.013 0.000 0.222 534 S C 2.068 176.670 174.600 0.003 0.000 1.031 534 S CA 1.085 59.229 58.200 -0.093 0.000 0.993 534 S CB -0.210 62.867 63.200 -0.205 0.000 0.859 534 S HN 0.134 nan 8.310 nan 0.000 0.453 535 V N 1.313 121.112 119.914 -0.191 0.000 2.231 535 V HA -0.212 3.900 4.120 -0.013 0.000 0.248 535 V C 1.984 178.078 176.094 0.000 0.000 1.054 535 V CA 1.948 64.202 62.300 -0.077 0.000 1.015 535 V CB -0.888 30.784 31.823 -0.253 0.000 0.638 535 V HN 0.406 nan 8.190 nan 0.000 0.444 536 F N 0.481 120.395 119.950 -0.060 0.000 2.234 536 F HA -0.144 4.376 4.527 -0.013 0.000 0.299 536 F C 2.582 178.324 175.800 -0.097 0.000 1.087 536 F CA 1.732 59.681 58.000 -0.083 0.000 1.340 536 F CB -1.110 37.822 39.000 -0.113 0.000 1.031 536 F HN 0.080 nan 8.300 nan 0.000 0.500 537 T N -0.913 113.709 114.554 0.114 0.000 2.897 537 T HA -0.141 4.201 4.350 -0.013 0.000 0.271 537 T C 2.184 176.838 174.700 -0.077 0.000 1.084 537 T CA 1.358 63.483 62.100 0.042 0.000 1.123 537 T CB -0.705 68.204 68.868 0.069 0.000 0.865 537 T HN 0.453 nan 8.240 nan 0.000 0.496 538 G N 0.547 109.226 108.800 -0.201 0.000 2.939 538 G HA2 0.203 4.155 3.960 -0.013 0.000 0.210 538 G HA3 0.203 4.155 3.960 -0.013 0.000 0.210 538 G C 0.589 175.221 174.900 -0.448 0.000 1.160 538 G CA -0.286 44.433 45.100 -0.635 0.000 0.770 538 G HN 0.453 nan 8.290 nan 0.000 0.543 539 L N 3.385 124.400 121.223 -0.346 0.000 2.480 539 L HA 0.239 4.571 4.340 -0.013 0.000 0.243 539 L C 0.726 177.546 176.870 -0.082 0.000 1.315 539 L CA -0.433 54.056 54.840 -0.585 0.000 1.231 539 L CB -0.729 40.892 42.059 -0.730 0.000 1.444 539 L HN 0.089 nan 8.230 nan 0.000 0.409 540 T N -3.522 111.056 114.554 0.040 0.000 2.927 540 T HA 0.297 4.639 4.350 -0.013 0.000 0.281 540 T C 0.472 175.273 174.700 0.169 0.000 0.998 540 T CA -0.564 61.538 62.100 0.003 0.000 1.019 540 T CB 1.023 69.687 68.868 -0.340 0.000 1.061 540 T HN 0.503 nan 8.240 nan 0.000 0.518 541 H N -0.980 118.225 119.070 0.225 0.000 2.750 541 H HA -0.127 4.421 4.556 -0.013 0.000 0.327 541 H C -0.001 175.368 175.328 0.069 0.000 1.199 541 H CA 0.269 56.393 56.048 0.126 0.000 1.149 541 H CB -1.752 28.055 29.762 0.075 0.000 1.543 541 H HN 0.776 nan 8.280 nan 0.000 0.427 542 I N 0.569 121.254 120.570 0.192 0.000 2.823 542 I HA 0.016 4.178 4.170 -0.013 0.000 0.290 542 I C 1.011 177.081 176.117 -0.078 0.000 1.091 542 I CA -0.050 61.233 61.300 -0.028 0.000 1.365 542 I CB 0.665 38.648 38.000 -0.029 0.000 1.427 542 I HN 0.156 nan 8.210 nan 0.000 0.583 543 D N 5.603 125.900 120.400 -0.170 0.000 2.359 543 D HA 0.110 4.742 4.640 -0.013 0.000 0.250 543 D C 0.872 177.076 176.300 -0.159 0.000 1.264 543 D CA 0.312 54.158 54.000 -0.257 0.000 0.911 543 D CB 1.340 41.773 40.800 -0.613 0.000 1.056 543 D HN 0.678 nan 8.370 nan 0.000 0.499 544 A N 4.379 127.144 122.820 -0.090 0.000 1.940 544 A HA -0.304 4.008 4.320 -0.013 0.000 0.221 544 A C 1.954 179.535 177.584 -0.004 0.000 1.190 544 A CA 2.054 54.071 52.037 -0.033 0.000 0.647 544 A CB -0.779 18.215 19.000 -0.010 0.000 0.821 544 A HN 0.811 nan 8.150 nan 0.000 0.457 545 H N -1.229 117.763 119.070 -0.130 0.000 2.321 545 H HA -0.093 4.455 4.556 -0.013 0.000 0.300 545 H C 1.712 177.099 175.328 0.099 0.000 1.087 545 H CA 2.025 58.037 56.048 -0.061 0.000 1.319 545 H CB -0.499 29.184 29.762 -0.132 0.000 1.379 545 H HN 0.569 nan 8.280 nan 0.000 0.501 546 F N -0.552 119.317 119.950 -0.136 0.000 2.186 546 F HA -0.153 4.366 4.527 -0.013 0.000 0.299 546 F C 2.623 178.316 175.800 -0.179 0.000 1.090 546 F CA 0.212 58.102 58.000 -0.183 0.000 1.307 546 F CB -0.053 38.885 39.000 -0.104 0.000 1.019 546 F HN 0.187 nan 8.300 nan 0.000 0.489 547 L N -0.588 120.652 121.223 0.028 0.000 2.093 547 L HA -0.226 4.106 4.340 -0.013 0.000 0.208 547 L C 2.700 179.494 176.870 -0.127 0.000 1.085 547 L CA 1.139 55.930 54.840 -0.082 0.000 0.755 547 L CB -0.331 41.660 42.059 -0.114 0.000 0.904 547 L HN 0.128 nan 8.230 nan 0.000 0.435 548 S N -0.602 115.036 115.700 -0.104 0.000 2.348 548 S HA -0.254 4.208 4.470 -0.013 0.000 0.221 548 S C 1.822 176.358 174.600 -0.107 0.000 1.033 548 S CA 1.563 59.696 58.200 -0.111 0.000 1.010 548 S CB -0.079 63.086 63.200 -0.057 0.000 0.891 548 S HN 0.518 nan 8.310 nan 0.000 0.442 549 Q N 0.160 119.885 119.800 -0.125 0.000 2.002 549 Q HA -0.128 4.204 4.340 -0.013 0.000 0.204 549 Q C 2.576 178.532 176.000 -0.073 0.000 0.988 549 Q CA 2.150 57.892 55.803 -0.103 0.000 0.843 549 Q CB -0.886 27.768 28.738 -0.139 0.000 0.908 549 Q HN 0.870 nan 8.270 nan 0.000 0.420 550 T N -0.204 114.301 114.554 -0.081 0.000 2.699 550 T HA -0.194 4.149 4.350 -0.013 0.000 0.268 550 T C 1.685 176.360 174.700 -0.041 0.000 1.036 550 T CA 1.369 63.427 62.100 -0.070 0.000 1.147 550 T CB -0.209 68.616 68.868 -0.070 0.000 0.862 550 T HN 0.159 nan 8.240 nan 0.000 0.446 551 K N 0.949 121.293 120.400 -0.093 0.000 2.147 551 K HA -0.083 4.230 4.320 -0.013 0.000 0.205 551 K C 2.768 179.437 176.600 0.115 0.000 1.049 551 K CA 1.490 57.727 56.287 -0.083 0.000 0.936 551 K CB -0.159 32.038 32.500 -0.505 0.000 0.722 551 K HN 0.595 nan 8.250 nan 0.000 0.446 552 Q N -0.130 119.700 119.800 0.050 0.000 2.137 552 Q HA -0.014 4.318 4.340 -0.013 0.000 0.198 552 Q C 2.106 178.146 176.000 0.067 0.000 0.960 552 Q CA 0.928 56.782 55.803 0.084 0.000 0.847 552 Q CB -0.071 28.694 28.738 0.045 0.000 0.915 552 Q HN 0.276 nan 8.270 nan 0.000 0.448 553 A N 0.805 123.644 122.820 0.031 0.000 2.139 553 A HA -0.057 4.255 4.320 -0.013 0.000 0.221 553 A C 1.750 179.351 177.584 0.029 0.000 1.159 553 A CA 1.322 53.367 52.037 0.013 0.000 0.662 553 A CB -0.977 18.009 19.000 -0.024 0.000 0.796 553 A HN 0.550 nan 8.150 nan 0.000 0.463 554 G N -0.636 108.205 108.800 0.068 0.000 2.153 554 G HA2 -0.237 3.715 3.960 -0.013 0.000 0.252 554 G HA3 -0.237 3.715 3.960 -0.013 0.000 0.252 554 G C -0.355 174.570 174.900 0.040 0.000 0.994 554 G CA 0.298 45.440 45.100 0.071 0.000 0.698 554 G HN 0.600 nan 8.290 nan 0.000 0.521 555 D N 0.189 120.607 120.400 0.031 0.000 2.372 555 D HA 0.162 4.794 4.640 -0.013 0.000 0.243 555 D C 1.456 177.774 176.300 0.030 0.000 1.121 555 D CA -0.539 53.471 54.000 0.016 0.000 0.898 555 D CB 0.504 41.293 40.800 -0.018 0.000 1.202 555 D HN 0.066 nan 8.370 nan 0.000 0.428 556 N N 0.646 119.355 118.700 0.015 0.000 2.094 556 N HA -0.162 4.570 4.740 -0.013 0.000 0.191 556 N C 0.298 175.621 175.510 -0.312 0.000 1.023 556 N CA 1.081 54.042 53.050 -0.148 0.000 0.857 556 N CB -0.101 38.285 38.487 -0.167 0.000 1.013 556 N HN 0.377 nan 8.380 nan 0.000 0.426 557 F N 1.187 121.160 119.950 0.038 0.000 2.366 557 F HA 0.326 4.845 4.527 -0.013 0.000 0.328 557 F C -1.448 174.404 175.800 0.086 0.000 1.180 557 F CA -2.244 55.805 58.000 0.081 0.000 1.232 557 F CB 1.262 40.305 39.000 0.071 0.000 1.513 557 F HN -0.066 nan 8.300 nan 0.000 0.540 558 P HA -0.267 nan 4.420 nan 0.000 0.215 558 P C 1.703 179.093 177.300 0.149 0.000 1.157 558 P CA 1.689 64.857 63.100 0.115 0.000 0.868 558 P CB 0.147 31.880 31.700 0.056 0.000 0.788 559 Y N 0.618 121.008 120.300 0.151 0.000 2.181 559 Y HA -0.137 4.405 4.550 -0.013 0.000 0.288 559 Y C 2.612 178.694 175.900 0.304 0.000 1.146 559 Y CA 1.418 59.652 58.100 0.222 0.000 1.164 559 Y CB -0.861 37.774 38.460 0.291 0.000 0.982 559 Y HN -0.253 nan 8.280 nan 0.000 0.515 560 L N -1.419 120.096 121.223 0.486 0.000 2.056 560 L HA -0.217 4.115 4.340 -0.013 0.000 0.207 560 L C 2.239 179.348 176.870 0.399 0.000 1.078 560 L CA 1.002 56.061 54.840 0.366 0.000 0.749 560 L CB -0.666 41.458 42.059 0.108 0.000 0.901 560 L HN 0.134 nan 8.230 nan 0.000 0.433 561 V N 0.094 120.160 119.914 0.253 0.000 2.270 561 V HA -0.273 3.839 4.120 -0.013 0.000 0.245 561 V C 2.769 178.968 176.094 0.176 0.000 1.043 561 V CA 1.808 64.191 62.300 0.139 0.000 1.014 561 V CB -0.918 30.817 31.823 -0.146 0.000 0.645 561 V HN 0.474 nan 8.190 nan 0.000 0.447 562 A N -1.285 121.583 122.820 0.080 0.000 1.948 562 A HA -0.301 4.011 4.320 -0.013 0.000 0.220 562 A C 2.143 179.780 177.584 0.089 0.000 1.177 562 A CA 2.302 54.373 52.037 0.056 0.000 0.636 562 A CB -0.796 18.190 19.000 -0.024 0.000 0.815 562 A HN 0.629 nan 8.150 nan 0.000 0.449 563 Y N -0.182 120.128 120.300 0.016 0.000 2.133 563 Y HA -0.223 4.319 4.550 -0.013 0.000 0.287 563 Y C 2.724 178.675 175.900 0.084 0.000 1.134 563 Y CA 2.354 60.479 58.100 0.040 0.000 1.133 563 Y CB -0.380 38.133 38.460 0.089 0.000 0.987 563 Y HN 0.440 nan 8.280 nan 0.000 0.502 564 Q N 0.540 120.522 119.800 0.303 0.000 2.152 564 Q HA -0.219 4.113 4.340 -0.013 0.000 0.206 564 Q C 2.058 178.044 176.000 -0.024 0.000 0.985 564 Q CA 2.118 57.979 55.803 0.097 0.000 0.863 564 Q CB -0.588 28.284 28.738 0.223 0.000 0.904 564 Q HN 0.505 nan 8.270 nan 0.000 0.422 565 A N -0.805 122.061 122.820 0.077 0.000 1.854 565 A HA -0.129 4.183 4.320 -0.013 0.000 0.214 565 A C 2.309 179.920 177.584 0.046 0.000 1.192 565 A CA 1.790 53.803 52.037 -0.041 0.000 0.611 565 A CB -1.092 17.804 19.000 -0.173 0.000 0.832 565 A HN 0.503 nan 8.150 nan 0.000 0.442 566 T N 0.002 114.631 114.554 0.126 0.000 2.685 566 T HA -0.184 4.158 4.350 -0.013 0.000 0.268 566 T C 1.829 176.477 174.700 -0.085 0.000 1.034 566 T CA 1.788 63.918 62.100 0.050 0.000 1.149 566 T CB -0.561 68.130 68.868 -0.296 0.000 0.860 566 T HN 0.142 nan 8.240 nan 0.000 0.449 567 V N 0.557 120.357 119.914 -0.189 0.000 2.358 567 V HA -0.194 3.918 4.120 -0.013 0.000 0.246 567 V C 2.846 178.876 176.094 -0.106 0.000 1.047 567 V CA 1.361 63.552 62.300 -0.181 0.000 1.035 567 V CB -0.715 30.912 31.823 -0.327 0.000 0.658 567 V HN 0.627 nan 8.190 nan 0.000 0.452 568 C N -0.077 119.148 119.300 -0.125 0.000 2.442 568 C HA -0.076 4.376 4.460 -0.013 0.000 0.279 568 C C 3.099 178.069 174.990 -0.033 0.000 1.237 568 C CA 0.785 59.730 59.018 -0.121 0.000 1.722 568 C CB -1.332 26.274 27.740 -0.222 0.000 2.056 568 C HN 0.632 nan 8.230 nan 0.000 0.469 569 A N 0.614 123.460 122.820 0.043 0.000 1.869 569 A HA -0.291 4.021 4.320 -0.013 0.000 0.218 569 A C 2.097 179.716 177.584 0.059 0.000 1.203 569 A CA 2.472 54.579 52.037 0.116 0.000 0.638 569 A CB -0.670 18.517 19.000 0.312 0.000 0.831 569 A HN 0.580 nan 8.150 nan 0.000 0.450 570 R N -0.544 119.979 120.500 0.038 0.000 2.094 570 R HA -0.092 4.240 4.340 -0.013 0.000 0.239 570 R C 2.235 178.552 176.300 0.028 0.000 1.137 570 R CA 1.744 57.857 56.100 0.022 0.000 0.943 570 R CB -0.749 29.563 30.300 0.020 0.000 0.850 570 R HN 0.520 nan 8.270 nan 0.000 0.433 571 A N 0.121 122.962 122.820 0.034 0.000 2.239 571 A HA -0.084 4.228 4.320 -0.013 0.000 0.209 571 A C 0.296 177.891 177.584 0.019 0.000 1.171 571 A CA 0.713 52.771 52.037 0.035 0.000 0.768 571 A CB -0.291 18.741 19.000 0.053 0.000 0.790 571 A HN 0.497 nan 8.150 nan 0.000 0.478 572 Q N -2.900 116.910 119.800 0.017 0.000 2.468 572 Q HA -0.238 4.094 4.340 -0.013 0.000 0.256 572 Q C 0.277 176.281 176.000 0.007 0.000 0.984 572 Q CA 0.394 56.208 55.803 0.019 0.000 1.110 572 Q CB -2.435 26.320 28.738 0.027 0.000 1.527 572 Q HN 0.948 nan 8.270 nan 0.000 0.535 573 A N 0.719 123.526 122.820 -0.021 0.000 2.311 573 A HA 0.848 5.160 4.320 -0.013 0.000 0.334 573 A C -2.299 175.217 177.584 -0.114 0.000 1.139 573 A CA -1.444 50.563 52.037 -0.050 0.000 0.830 573 A CB 0.993 19.954 19.000 -0.065 0.000 1.234 573 A HN 0.024 nan 8.150 nan 0.000 0.483 574 P HA 0.367 nan 4.420 nan 0.000 0.278 574 P C -2.781 174.206 177.300 -0.522 0.000 1.258 574 P CA -1.604 61.328 63.100 -0.279 0.000 0.811 574 P CB 0.756 32.385 31.700 -0.118 0.000 1.063 575 P HA 0.181 nan 4.420 nan 0.000 0.275 575 P C -2.029 174.668 177.300 -1.006 0.000 1.266 575 P CA -1.446 60.951 63.100 -1.171 0.000 0.793 575 P CB -0.745 29.966 31.700 -1.649 0.000 1.074 576 P HA -0.090 nan 4.420 nan 0.000 0.218 576 P C 0.473 177.511 177.300 -0.437 0.000 1.148 576 P CA 1.647 64.399 63.100 -0.580 0.000 0.822 576 P CB 0.001 31.444 31.700 -0.428 0.000 0.784 577 S N -3.823 111.526 115.700 -0.585 0.000 2.611 577 S HA 0.313 4.775 4.470 -0.013 0.000 0.268 577 S C -1.470 172.943 174.600 -0.312 0.000 1.156 577 S CA -0.906 57.142 58.200 -0.253 0.000 0.817 577 S CB -0.051 63.168 63.200 0.032 0.000 1.122 577 S HN -0.018 nan 8.310 nan 0.000 0.466 578 W N 1.425 122.758 121.300 0.055 0.000 2.987 578 W HA 0.362 5.014 4.660 -0.013 0.000 0.441 578 W C 0.502 177.125 176.519 0.173 0.000 0.853 578 W CA -0.318 57.092 57.345 0.107 0.000 2.222 578 W CB 0.056 29.538 29.460 0.037 0.000 1.139 578 W HN 0.789 nan 8.180 nan 0.000 0.819 579 D N 0.188 120.835 120.400 0.412 0.000 2.369 579 D HA -0.083 4.549 4.640 -0.013 0.000 0.241 579 D C 1.826 178.250 176.300 0.207 0.000 1.271 579 D CA 0.395 54.554 54.000 0.265 0.000 0.942 579 D CB 1.047 41.968 40.800 0.201 0.000 1.129 579 D HN 0.336 nan 8.370 nan 0.000 0.476 580 Q N 0.509 120.364 119.800 0.090 0.000 2.364 580 Q HA -0.189 4.143 4.340 -0.013 0.000 0.209 580 Q C 1.666 177.627 176.000 -0.065 0.000 0.977 580 Q CA 1.113 56.939 55.803 0.039 0.000 0.885 580 Q CB -0.783 27.964 28.738 0.014 0.000 0.941 580 Q HN 0.653 nan 8.270 nan 0.000 0.464 581 M N -2.911 116.556 119.600 -0.221 0.000 2.691 581 M HA 0.163 4.635 4.480 -0.013 0.000 0.227 581 M C -0.103 175.696 176.300 -0.835 0.000 1.120 581 M CA 0.751 55.732 55.300 -0.532 0.000 1.034 581 M CB -0.146 32.037 32.600 -0.695 0.000 1.675 581 M HN 0.175 nan 8.290 nan 0.000 0.514 582 W N 0.741 122.013 121.300 -0.047 0.000 2.055 582 W HA 0.265 4.917 4.660 -0.013 0.000 0.293 582 W C 1.460 177.952 176.519 -0.044 0.000 0.886 582 W CA -0.795 56.474 57.345 -0.127 0.000 1.384 582 W CB 0.421 29.725 29.460 -0.260 0.000 1.068 582 W HN 0.221 nan 8.180 nan 0.000 0.513 583 K N 0.502 120.994 120.400 0.153 0.000 2.366 583 K HA -0.247 4.065 4.320 -0.013 0.000 0.202 583 K C 1.568 178.227 176.600 0.098 0.000 1.045 583 K CA 1.831 58.210 56.287 0.153 0.000 0.934 583 K CB -0.998 31.547 32.500 0.074 0.000 0.746 583 K HN 0.373 nan 8.250 nan 0.000 0.470 584 C N -0.676 118.624 119.300 -0.001 0.000 2.522 584 C HA 0.271 4.723 4.460 -0.013 0.000 0.271 584 C C 1.777 176.685 174.990 -0.137 0.000 1.425 584 C CA -0.490 58.464 59.018 -0.107 0.000 1.751 584 C CB -1.026 26.550 27.740 -0.273 0.000 1.775 584 C HN 0.491 nan 8.230 nan 0.000 0.557 585 L N 1.018 122.239 121.223 -0.003 0.000 2.766 585 L HA 0.280 4.612 4.340 -0.013 0.000 0.242 585 L C 2.411 179.487 176.870 0.342 0.000 1.136 585 L CA 0.110 54.988 54.840 0.063 0.000 0.933 585 L CB -0.134 41.877 42.059 -0.080 0.000 1.241 585 L HN 0.386 nan 8.230 nan 0.000 0.522 586 I N -2.130 118.667 120.570 0.379 0.000 2.335 586 I HA -0.286 3.876 4.170 -0.013 0.000 0.251 586 I C 2.579 178.740 176.117 0.073 0.000 1.129 586 I CA 1.194 62.603 61.300 0.182 0.000 1.402 586 I CB -0.488 37.551 38.000 0.065 0.000 1.069 586 I HN 0.183 nan 8.210 nan 0.000 0.424 587 R N 1.620 122.184 120.500 0.108 0.000 2.139 587 R HA -0.039 4.293 4.340 -0.013 0.000 0.243 587 R C 1.867 178.215 176.300 0.079 0.000 1.145 587 R CA 1.742 57.895 56.100 0.088 0.000 0.976 587 R CB -0.430 29.948 30.300 0.130 0.000 0.866 587 R HN 0.546 nan 8.270 nan 0.000 0.449 588 L N -0.432 120.860 121.223 0.114 0.000 2.693 588 L HA 0.199 4.531 4.340 -0.013 0.000 0.235 588 L C 1.862 178.776 176.870 0.074 0.000 1.127 588 L CA -0.127 54.769 54.840 0.093 0.000 0.914 588 L CB -0.074 42.058 42.059 0.121 0.000 1.193 588 L HN 0.121 nan 8.230 nan 0.000 0.502 589 K N 1.608 122.058 120.400 0.083 0.000 2.097 589 K HA -0.230 4.082 4.320 -0.013 0.000 0.214 589 K C -0.584 175.944 176.600 -0.120 0.000 1.052 589 K CA 2.042 58.325 56.287 -0.005 0.000 0.932 589 K CB -0.699 31.551 32.500 -0.416 0.000 0.716 589 K HN 0.165 nan 8.250 nan 0.000 0.455 590 P HA -0.195 nan 4.420 nan 0.000 0.214 590 P C 1.435 178.666 177.300 -0.116 0.000 1.163 590 P CA 2.102 65.146 63.100 -0.094 0.000 0.889 590 P CB -0.179 31.499 31.700 -0.038 0.000 0.790 591 T N -1.708 112.808 114.554 -0.064 0.000 2.896 591 T HA -0.034 4.308 4.350 -0.013 0.000 0.263 591 T C 0.827 175.474 174.700 -0.088 0.000 1.050 591 T CA 0.253 62.337 62.100 -0.027 0.000 1.140 591 T CB -1.125 67.751 68.868 0.014 0.000 0.877 591 T HN -0.126 nan 8.240 nan 0.000 0.457 592 L N 3.217 124.372 121.223 -0.115 0.000 2.654 592 L HA 0.224 4.557 4.340 -0.013 0.000 0.271 592 L C 0.265 176.984 176.870 -0.252 0.000 1.169 592 L CA 0.139 54.923 54.840 -0.093 0.000 0.947 592 L CB -0.190 41.878 42.059 0.015 0.000 1.232 592 L HN 0.447 nan 8.230 nan 0.000 0.486 593 H N 1.948 121.047 119.070 0.048 0.000 2.985 593 H HA 0.694 5.242 4.556 -0.013 0.000 0.360 593 H C 0.293 175.627 175.328 0.010 0.000 1.221 593 H CA -0.061 56.009 56.048 0.037 0.000 1.121 593 H CB 2.153 31.933 29.762 0.030 0.000 1.854 593 H HN 0.632 nan 8.280 nan 0.000 0.551 594 G N 0.962 109.864 108.800 0.169 0.000 2.685 594 G HA2 -0.161 3.791 3.960 -0.013 0.000 0.387 594 G HA3 -0.161 3.791 3.960 -0.013 0.000 0.387 594 G C -2.940 171.972 174.900 0.020 0.000 1.324 594 G CA -1.082 44.058 45.100 0.065 0.000 0.878 594 G HN 0.442 nan 8.290 nan 0.000 0.527 595 P HA 0.374 nan 4.420 nan 0.000 0.271 595 P C 0.149 177.405 177.300 -0.073 0.000 1.233 595 P CA 0.204 63.281 63.100 -0.038 0.000 0.789 595 P CB 0.491 32.172 31.700 -0.031 0.000 0.951 596 T N 2.599 117.084 114.554 -0.116 0.000 2.794 596 T HA 0.363 4.705 4.350 -0.013 0.000 0.280 596 T C -2.389 172.213 174.700 -0.163 0.000 0.987 596 T CA -1.402 60.590 62.100 -0.179 0.000 0.993 596 T CB 0.731 69.438 68.868 -0.269 0.000 0.939 596 T HN 0.178 nan 8.240 nan 0.000 0.449 597 P HA 0.219 nan 4.420 nan 0.000 0.252 597 P C -0.548 176.602 177.300 -0.250 0.000 1.727 597 P CA -0.552 62.455 63.100 -0.155 0.000 1.134 597 P CB -0.079 31.533 31.700 -0.146 0.000 1.876 598 L N 3.458 124.547 121.223 -0.225 0.000 2.530 598 L HA 0.045 4.377 4.340 -0.013 0.000 0.273 598 L C 0.940 177.610 176.870 -0.334 0.000 1.141 598 L CA 0.631 55.301 54.840 -0.282 0.000 0.905 598 L CB -0.165 41.771 42.059 -0.205 0.000 1.202 598 L HN 0.309 nan 8.230 nan 0.000 0.473 599 L N 6.002 126.885 121.223 -0.566 0.000 2.307 599 L HA 0.132 4.464 4.340 -0.013 0.000 0.211 599 L C -0.506 175.900 176.870 -0.774 0.000 1.099 599 L CA 0.016 54.430 54.840 -0.710 0.000 0.816 599 L CB -0.349 41.096 42.059 -1.024 0.000 0.952 599 L HN 0.670 nan 8.230 nan 0.000 0.455 600 Y N -2.837 117.301 120.300 -0.270 0.000 2.851 600 Y HA 0.437 4.979 4.550 -0.013 0.000 0.359 600 Y C -0.987 174.742 175.900 -0.285 0.000 1.231 600 Y CA -2.293 55.511 58.100 -0.494 0.000 1.106 600 Y CB 0.422 38.230 38.460 -1.087 0.000 1.409 600 Y HN -0.196 nan 8.280 nan 0.000 0.454 601 R N 1.703 122.178 120.500 -0.042 0.000 2.239 601 R HA 0.553 4.885 4.340 -0.013 0.000 0.332 601 R C -0.882 175.471 176.300 0.089 0.000 0.988 601 R CA -0.535 55.587 56.100 0.037 0.000 0.859 601 R CB 1.052 31.359 30.300 0.011 0.000 1.148 601 R HN 0.726 nan 8.270 nan 0.000 0.482 602 L N 2.752 124.071 121.223 0.160 0.000 2.978 602 L HA 0.342 4.674 4.340 -0.013 0.000 0.239 602 L C 0.761 177.686 176.870 0.093 0.000 1.293 602 L CA -0.243 54.653 54.840 0.094 0.000 1.085 602 L CB 0.230 42.363 42.059 0.123 0.000 1.432 602 L HN 1.041 nan 8.230 nan 0.000 0.512 603 G N 0.106 108.962 108.800 0.092 0.000 2.295 603 G HA2 0.205 4.157 3.960 -0.013 0.000 0.155 603 G HA3 0.205 4.157 3.960 -0.013 0.000 0.155 603 G C -1.484 173.469 174.900 0.087 0.000 1.307 603 G CA -0.147 45.005 45.100 0.088 0.000 1.140 603 G HN 0.188 nan 8.290 nan 0.000 0.470 604 A N -0.588 122.291 122.820 0.098 0.000 2.292 604 A HA 0.787 5.099 4.320 -0.013 0.000 0.319 604 A C -0.271 177.354 177.584 0.069 0.000 1.206 604 A CA 0.070 52.151 52.037 0.072 0.000 0.835 604 A CB 1.537 20.576 19.000 0.064 0.000 1.164 604 A HN 2.065 nan 8.150 nan 0.000 0.505 605 V N 3.919 123.847 119.914 0.024 0.000 2.384 605 V HA 0.319 4.432 4.120 -0.013 0.000 0.287 605 V C 0.295 176.372 176.094 -0.027 0.000 1.020 605 V CA -0.348 61.937 62.300 -0.026 0.000 0.850 605 V CB 1.289 33.078 31.823 -0.057 0.000 0.987 605 V HN 1.036 nan 8.190 nan 0.000 0.436 606 Q N 4.009 123.785 119.800 -0.039 0.000 2.141 606 Q HA 0.112 4.444 4.340 -0.013 0.000 0.194 606 Q C 1.092 177.072 176.000 -0.033 0.000 0.975 606 Q CA 0.549 56.342 55.803 -0.016 0.000 0.834 606 Q CB -0.297 28.449 28.738 0.013 0.000 0.916 606 Q HN 0.891 nan 8.270 nan 0.000 0.484 607 N N 1.463 120.124 118.700 -0.064 0.000 2.207 607 N HA -0.110 4.622 4.740 -0.013 0.000 0.220 607 N C -0.806 174.666 175.510 -0.063 0.000 1.303 607 N CA 0.058 53.070 53.050 -0.062 0.000 0.875 607 N CB 0.544 38.963 38.487 -0.114 0.000 1.094 607 N HN 0.052 nan 8.380 nan 0.000 0.435 608 E N 0.267 120.439 120.200 -0.048 0.000 2.344 608 E HA 0.180 4.522 4.350 -0.013 0.000 0.270 608 E C -0.774 175.787 176.600 -0.066 0.000 1.021 608 E CA -0.355 56.019 56.400 -0.044 0.000 0.887 608 E CB 1.222 30.906 29.700 -0.027 0.000 0.997 608 E HN 0.160 nan 8.360 nan 0.000 0.429 609 V N 2.895 122.771 119.914 -0.064 0.000 2.472 609 V HA 0.386 4.498 4.120 -0.013 0.000 0.290 609 V C 0.141 176.199 176.094 -0.059 0.000 1.037 609 V CA -0.485 61.769 62.300 -0.078 0.000 0.908 609 V CB 1.841 33.615 31.823 -0.081 0.000 0.985 609 V HN 0.756 nan 8.190 nan 0.000 0.454 610 T N 1.647 116.163 114.554 -0.063 0.000 2.863 610 T HA 0.499 4.841 4.350 -0.013 0.000 0.285 610 T C 0.246 174.924 174.700 -0.036 0.000 1.009 610 T CA 0.119 62.196 62.100 -0.038 0.000 0.989 610 T CB 1.467 70.320 68.868 -0.025 0.000 1.004 610 T HN 0.908 nan 8.240 nan 0.000 0.455 611 T N 0.031 114.575 114.554 -0.018 0.000 3.331 611 T HA 0.197 4.539 4.350 -0.013 0.000 0.282 611 T C 1.139 175.851 174.700 0.019 0.000 1.010 611 T CA 0.130 62.225 62.100 -0.008 0.000 0.928 611 T CB -0.504 68.355 68.868 -0.016 0.000 1.154 611 T HN 0.668 nan 8.240 nan 0.000 0.516 612 T N -2.229 112.344 114.554 0.031 0.000 3.069 612 T HA 0.170 4.512 4.350 -0.013 0.000 0.252 612 T C 0.535 175.265 174.700 0.051 0.000 1.053 612 T CA -0.380 61.738 62.100 0.030 0.000 0.964 612 T CB -0.354 68.520 68.868 0.009 0.000 1.005 612 T HN 0.544 nan 8.240 nan 0.000 0.532 613 H N 2.403 121.465 119.070 -0.013 0.000 2.652 613 H HA 0.223 4.771 4.556 -0.013 0.000 0.349 613 H C -1.872 173.470 175.328 0.023 0.000 1.099 613 H CA -1.769 54.277 56.048 -0.002 0.000 1.417 613 H CB 1.861 31.612 29.762 -0.018 0.000 1.457 613 H HN -0.067 nan 8.280 nan 0.000 0.568 614 P HA -0.183 nan 4.420 nan 0.000 0.214 614 P C 1.548 179.026 177.300 0.295 0.000 1.163 614 P CA 1.162 64.328 63.100 0.110 0.000 0.889 614 P CB 0.241 31.930 31.700 -0.019 0.000 0.790 615 I N -1.273 119.604 120.570 0.511 0.000 2.361 615 I HA -0.203 3.959 4.170 -0.013 0.000 0.251 615 I C 2.117 178.367 176.117 0.222 0.000 1.133 615 I CA 1.789 63.267 61.300 0.297 0.000 1.413 615 I CB -1.372 36.755 38.000 0.211 0.000 1.073 615 I HN -0.026 nan 8.210 nan 0.000 0.424 616 T N -0.245 114.410 114.554 0.169 0.000 2.737 616 T HA -0.171 4.171 4.350 -0.013 0.000 0.265 616 T C 1.975 176.738 174.700 0.105 0.000 1.038 616 T CA 1.224 63.369 62.100 0.075 0.000 1.144 616 T CB -0.093 68.794 68.868 0.033 0.000 0.866 616 T HN 0.061 nan 8.240 nan 0.000 0.434 617 K N 0.393 120.868 120.400 0.125 0.000 2.147 617 K HA -0.023 4.289 4.320 -0.013 0.000 0.205 617 K C 1.782 178.443 176.600 0.102 0.000 1.049 617 K CA 0.849 57.193 56.287 0.093 0.000 0.936 617 K CB -0.538 32.012 32.500 0.083 0.000 0.722 617 K HN 0.461 nan 8.250 nan 0.000 0.446 618 Y N 0.734 121.063 120.300 0.048 0.000 2.109 618 Y HA -0.142 4.400 4.550 -0.013 0.000 0.285 618 Y C 1.703 177.622 175.900 0.031 0.000 1.131 618 Y CA 1.630 59.751 58.100 0.035 0.000 1.121 618 Y CB -0.235 38.247 38.460 0.037 0.000 0.987 618 Y HN -0.073 nan 8.280 nan 0.000 0.495 619 I N -0.136 120.511 120.570 0.128 0.000 2.264 619 I HA -0.406 3.756 4.170 -0.013 0.000 0.248 619 I C 2.496 178.628 176.117 0.024 0.000 1.111 619 I CA 1.770 63.112 61.300 0.070 0.000 1.382 619 I CB -0.462 37.676 38.000 0.229 0.000 1.060 619 I HN 0.371 nan 8.210 nan 0.000 0.418 620 M N 0.346 119.965 119.600 0.032 0.000 2.065 620 M HA -0.238 4.234 4.480 -0.013 0.000 0.259 620 M C 2.623 178.902 176.300 -0.034 0.000 1.069 620 M CA 2.237 57.550 55.300 0.021 0.000 1.110 620 M CB -0.542 32.069 32.600 0.019 0.000 1.328 620 M HN 0.342 nan 8.290 nan 0.000 0.405 621 A N -0.517 122.248 122.820 -0.092 0.000 1.940 621 A HA -0.211 4.101 4.320 -0.013 0.000 0.219 621 A C 2.242 179.728 177.584 -0.165 0.000 1.176 621 A CA 1.833 53.791 52.037 -0.131 0.000 0.631 621 A CB -1.387 17.515 19.000 -0.163 0.000 0.814 621 A HN 0.656 nan 8.150 nan 0.000 0.446 622 C N -1.054 118.103 119.300 -0.238 0.000 2.410 622 C HA -0.099 4.353 4.460 -0.013 0.000 0.281 622 C C 2.798 177.820 174.990 0.054 0.000 1.318 622 C CA 1.420 60.333 59.018 -0.174 0.000 1.776 622 C CB -1.319 26.241 27.740 -0.300 0.000 1.942 622 C HN 0.656 nan 8.230 nan 0.000 0.508 623 M N -0.211 119.425 119.600 0.060 0.000 2.334 623 M HA -0.005 4.467 4.480 -0.013 0.000 0.266 623 M C 1.323 177.537 176.300 -0.142 0.000 1.082 623 M CA 0.590 55.849 55.300 -0.069 0.000 1.141 623 M CB -0.293 32.262 32.600 -0.076 0.000 1.380 623 M HN 0.175 nan 8.290 nan 0.000 0.440 624 S N 0.000 115.645 115.700 -0.091 0.000 2.498 624 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 624 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 624 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 624 S HN 0.000 nan 8.310 nan 0.000 0.517