REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kqu_1_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 IMACMSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 189 S HA 0.000 nan 4.470 nan 0.000 0.327 189 S C 0.000 174.579 174.600 -0.035 0.000 1.055 189 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 189 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 190 P HA 0.315 nan 4.420 nan 0.000 0.264 190 P C -2.692 174.626 177.300 0.030 0.000 1.193 190 P CA -0.302 62.775 63.100 -0.038 0.000 0.763 190 P CB -0.171 31.405 31.700 -0.207 0.000 0.810 191 P HA 0.144 nan 4.420 nan 0.000 0.268 191 P C -0.531 176.814 177.300 0.074 0.000 1.204 191 P CA 0.033 63.152 63.100 0.031 0.000 0.768 191 P CB 0.490 32.173 31.700 -0.029 0.000 0.842 192 A N 3.365 126.200 122.820 0.024 0.000 2.425 192 A HA 0.240 4.564 4.320 0.006 0.000 0.249 192 A C 0.059 177.613 177.584 -0.051 0.000 1.084 192 A CA -0.455 51.601 52.037 0.030 0.000 0.781 192 A CB 0.070 19.082 19.000 0.020 0.000 1.019 192 A HN 0.413 nan 8.150 nan 0.000 0.490 193 V N 5.795 125.652 119.914 -0.095 0.000 2.421 193 V HA 0.150 4.273 4.120 0.006 0.000 0.271 193 V C -1.307 174.729 176.094 -0.096 0.000 1.031 193 V CA -0.698 61.464 62.300 -0.230 0.000 1.032 193 V CB -0.190 31.335 31.823 -0.497 0.000 1.009 193 V HN 0.895 nan 8.190 nan 0.000 0.477 194 P HA 0.192 nan 4.420 nan 0.000 0.274 194 P C 0.009 177.299 177.300 -0.017 0.000 1.256 194 P CA -0.447 62.620 63.100 -0.056 0.000 0.795 194 P CB 1.307 32.955 31.700 -0.087 0.000 1.038 195 Q N -0.720 119.083 119.800 0.005 0.000 2.389 195 Q HA 0.072 4.416 4.340 0.006 0.000 0.204 195 Q C 0.472 176.492 176.000 0.033 0.000 0.944 195 Q CA 0.905 56.724 55.803 0.027 0.000 0.908 195 Q CB -0.295 28.459 28.738 0.027 0.000 1.002 195 Q HN 0.680 nan 8.270 nan 0.000 0.493 196 T N -3.351 111.218 114.554 0.025 0.000 2.906 196 T HA 0.421 4.775 4.350 0.006 0.000 0.295 196 T C -0.389 174.350 174.700 0.064 0.000 1.061 196 T CA -0.976 61.158 62.100 0.058 0.000 1.000 196 T CB 0.913 69.813 68.868 0.053 0.000 1.103 196 T HN 0.039 nan 8.240 nan 0.000 0.486 197 F N 1.859 121.793 119.950 -0.027 0.000 2.637 197 F HA 0.264 4.794 4.527 0.006 0.000 0.372 197 F C 0.474 176.247 175.800 -0.045 0.000 1.107 197 F CA 0.814 58.791 58.000 -0.039 0.000 1.325 197 F CB 0.263 39.246 39.000 -0.029 0.000 1.016 197 F HN 0.886 nan 8.300 nan 0.000 0.593 198 Q N 4.437 123.551 119.800 -1.143 0.000 2.468 198 Q HA 0.466 4.809 4.340 0.006 0.000 0.263 198 Q C -2.326 173.139 176.000 -0.891 0.000 0.979 198 Q CA -0.861 54.442 55.803 -0.834 0.000 0.932 198 Q CB 1.746 30.255 28.738 -0.382 0.000 1.462 198 Q HN 0.523 nan 8.270 nan 0.000 0.403 199 V N 2.452 121.989 119.914 -0.630 0.000 2.370 199 V HA 0.871 4.994 4.120 0.006 0.000 0.283 199 V C -0.174 175.721 176.094 -0.332 0.000 1.023 199 V CA 0.025 62.061 62.300 -0.439 0.000 0.857 199 V CB 0.822 32.474 31.823 -0.285 0.000 0.985 199 V HN 0.809 nan 8.190 nan 0.000 0.443 200 A N 4.521 127.141 122.820 -0.334 0.000 2.387 200 A HA 0.855 5.178 4.320 0.006 0.000 0.303 200 A C -0.730 176.618 177.584 -0.393 0.000 1.145 200 A CA -0.664 51.213 52.037 -0.267 0.000 0.801 200 A CB 1.372 20.267 19.000 -0.175 0.000 1.342 200 A HN 0.835 nan 8.150 nan 0.000 0.440 201 H N -0.505 118.467 119.070 -0.163 0.000 2.573 201 H HA 0.620 5.180 4.556 0.006 0.000 0.351 201 H C -1.589 173.569 175.328 -0.282 0.000 1.163 201 H CA -0.472 55.441 56.048 -0.225 0.000 1.205 201 H CB 1.967 31.522 29.762 -0.345 0.000 1.605 201 H HN 0.448 nan 8.280 nan 0.000 0.525 202 L N 2.708 123.853 121.223 -0.130 0.000 2.441 202 L HA 0.282 4.625 4.340 0.006 0.000 0.270 202 L C -1.359 175.542 176.870 0.051 0.000 0.973 202 L CA -0.248 54.544 54.840 -0.080 0.000 0.842 202 L CB 0.955 43.016 42.059 0.003 0.000 1.239 202 L HN 0.646 nan 8.230 nan 0.000 0.406 203 H N 4.451 123.551 119.070 0.049 0.000 2.589 203 H HA 0.908 5.467 4.556 0.006 0.000 0.335 203 H C -0.720 174.618 175.328 0.017 0.000 1.019 203 H CA -0.730 55.339 56.048 0.035 0.000 1.213 203 H CB 1.812 31.587 29.762 0.021 0.000 1.472 203 H HN 0.854 nan 8.280 nan 0.000 0.508 204 A N 4.267 127.171 122.820 0.139 0.000 2.574 204 A HA 0.444 4.767 4.320 0.006 0.000 0.297 204 A C -2.850 174.767 177.584 0.055 0.000 1.062 204 A CA -1.698 50.382 52.037 0.071 0.000 0.686 204 A CB 1.396 20.426 19.000 0.050 0.000 1.285 204 A HN 0.412 nan 8.150 nan 0.000 0.403 205 P HA 0.100 nan 4.420 nan 0.000 0.270 205 P C 0.387 177.750 177.300 0.105 0.000 1.216 205 P CA 0.530 63.661 63.100 0.051 0.000 0.788 205 P CB -0.012 31.674 31.700 -0.024 0.000 0.883 206 T N -2.754 111.891 114.554 0.151 0.000 2.888 206 T HA 0.367 4.720 4.350 0.006 0.000 0.301 206 T C 1.305 176.100 174.700 0.159 0.000 1.001 206 T CA 0.336 62.500 62.100 0.107 0.000 1.147 206 T CB -0.328 68.546 68.868 0.009 0.000 0.931 206 T HN 0.888 nan 8.240 nan 0.000 0.541 207 G N 2.251 111.103 108.800 0.087 0.000 2.176 207 G HA2 -0.362 3.601 3.960 0.006 0.000 0.253 207 G HA3 -0.362 3.601 3.960 0.006 0.000 0.253 207 G C 1.133 176.075 174.900 0.070 0.000 0.979 207 G CA 0.861 46.001 45.100 0.066 0.000 0.641 207 G HN 1.625 nan 8.290 nan 0.000 0.530 208 S N -0.413 115.331 115.700 0.074 0.000 2.423 208 S HA 0.368 4.842 4.470 0.006 0.000 0.231 208 S C 2.112 176.738 174.600 0.043 0.000 1.014 208 S CA 1.709 59.939 58.200 0.050 0.000 0.965 208 S CB 0.037 63.258 63.200 0.036 0.000 0.785 208 S HN 2.412 nan 8.310 nan 0.000 0.495 209 G N 0.849 109.674 108.800 0.043 0.000 2.147 209 G HA2 -0.148 3.815 3.960 0.006 0.000 0.128 209 G HA3 -0.148 3.815 3.960 0.006 0.000 0.128 209 G C 0.511 175.419 174.900 0.014 0.000 1.026 209 G CA 0.082 45.205 45.100 0.039 0.000 0.693 209 G HN 0.458 nan 8.290 nan 0.000 0.499 210 K N 0.367 120.779 120.400 0.020 0.000 2.147 210 K HA 0.015 4.338 4.320 0.006 0.000 0.205 210 K C 2.153 178.742 176.600 -0.019 0.000 1.049 210 K CA 1.571 57.865 56.287 0.011 0.000 0.936 210 K CB -0.067 32.460 32.500 0.046 0.000 0.722 210 K HN 0.293 nan 8.250 nan 0.000 0.446 211 S N -0.182 115.494 115.700 -0.039 0.000 2.548 211 S HA -0.006 4.467 4.470 0.006 0.000 0.215 211 S C 1.534 175.984 174.600 -0.250 0.000 0.976 211 S CA 0.908 59.008 58.200 -0.168 0.000 0.908 211 S CB 0.369 63.441 63.200 -0.214 0.000 0.781 211 S HN 0.511 nan 8.310 nan 0.000 0.519 212 T N -0.062 114.419 114.554 -0.121 0.000 3.361 212 T HA 0.262 4.616 4.350 0.006 0.000 0.241 212 T C 1.504 176.101 174.700 -0.172 0.000 0.998 212 T CA -0.208 61.822 62.100 -0.117 0.000 1.215 212 T CB -0.246 68.649 68.868 0.045 0.000 1.196 212 T HN 0.016 nan 8.240 nan 0.000 0.376 213 K N 1.181 121.543 120.400 -0.063 0.000 2.009 213 K HA -0.016 4.307 4.320 0.006 0.000 0.210 213 K C 2.351 178.900 176.600 -0.086 0.000 1.049 213 K CA 1.597 57.872 56.287 -0.020 0.000 0.929 213 K CB -0.853 31.683 32.500 0.059 0.000 0.714 213 K HN 0.157 nan 8.250 nan 0.000 0.440 214 V N 2.219 122.070 119.914 -0.105 0.000 2.231 214 V HA -0.241 3.883 4.120 0.006 0.000 0.250 214 V C -0.811 175.169 176.094 -0.189 0.000 1.058 214 V CA 2.208 64.392 62.300 -0.194 0.000 1.022 214 V CB -1.418 30.330 31.823 -0.126 0.000 0.640 214 V HN 0.320 nan 8.190 nan 0.000 0.445 215 P HA -0.162 nan 4.420 nan 0.000 0.219 215 P C 1.507 178.806 177.300 -0.002 0.000 1.146 215 P CA 2.202 65.313 63.100 0.018 0.000 0.808 215 P CB -0.028 31.612 31.700 -0.100 0.000 0.779 216 A N 0.969 123.749 122.820 -0.066 0.000 1.855 216 A HA 0.009 4.332 4.320 0.006 0.000 0.215 216 A C 2.569 180.153 177.584 0.000 0.000 1.191 216 A CA 2.022 54.039 52.037 -0.033 0.000 0.613 216 A CB -1.591 17.372 19.000 -0.062 0.000 0.829 216 A HN 0.212 nan 8.150 nan 0.000 0.442 217 A N -1.352 121.428 122.820 -0.067 0.000 1.948 217 A HA -0.147 4.177 4.320 0.006 0.000 0.220 217 A C 2.073 179.640 177.584 -0.027 0.000 1.177 217 A CA 1.820 53.803 52.037 -0.091 0.000 0.636 217 A CB -0.814 18.061 19.000 -0.209 0.000 0.815 217 A HN 0.586 nan 8.150 nan 0.000 0.449 218 Y N -0.355 119.965 120.300 0.034 0.000 2.242 218 Y HA 0.005 4.559 4.550 0.006 0.000 0.291 218 Y C 2.906 178.905 175.900 0.165 0.000 1.137 218 Y CA 0.357 58.510 58.100 0.089 0.000 1.181 218 Y CB -0.865 37.589 38.460 -0.010 0.000 0.989 218 Y HN 0.322 nan 8.280 nan 0.000 0.527 219 A N 0.050 123.013 122.820 0.238 0.000 1.933 219 A HA -0.110 4.214 4.320 0.006 0.000 0.218 219 A C 2.458 180.110 177.584 0.113 0.000 1.175 219 A CA 1.708 53.839 52.037 0.157 0.000 0.628 219 A CB -1.186 17.866 19.000 0.087 0.000 0.814 219 A HN 0.371 nan 8.150 nan 0.000 0.444 220 A N -0.498 122.379 122.820 0.096 0.000 2.024 220 A HA -0.191 4.132 4.320 0.006 0.000 0.220 220 A C 1.878 179.492 177.584 0.050 0.000 1.164 220 A CA 1.503 53.575 52.037 0.058 0.000 0.643 220 A CB -0.480 18.547 19.000 0.045 0.000 0.806 220 A HN 0.699 nan 8.150 nan 0.000 0.451 221 Q N -1.273 118.590 119.800 0.105 0.000 2.322 221 Q HA 0.315 4.658 4.340 0.006 0.000 0.203 221 Q C 0.868 176.758 176.000 -0.183 0.000 0.923 221 Q CA 0.239 56.068 55.803 0.043 0.000 0.949 221 Q CB 0.060 28.946 28.738 0.247 0.000 1.039 221 Q HN 0.826 nan 8.270 nan 0.000 0.496 222 G N 0.563 109.297 108.800 -0.110 0.000 2.160 222 G HA2 -0.281 3.682 3.960 0.006 0.000 0.244 222 G HA3 -0.281 3.682 3.960 0.006 0.000 0.244 222 G C -0.583 174.172 174.900 -0.241 0.000 1.022 222 G CA -0.232 44.759 45.100 -0.181 0.000 0.741 222 G HN 0.288 nan 8.290 nan 0.000 0.508 223 Y N -0.078 120.241 120.300 0.032 0.000 2.419 223 Y HA 0.598 5.151 4.550 0.005 0.000 0.328 223 Y C 0.905 176.819 175.900 0.022 0.000 1.162 223 Y CA -0.918 57.193 58.100 0.019 0.000 1.174 223 Y CB 1.222 39.689 38.460 0.011 0.000 1.228 223 Y HN -0.047 nan 8.280 nan 0.000 0.473 224 K N 2.418 122.944 120.400 0.210 0.000 2.234 224 K HA 0.527 4.850 4.320 0.006 0.000 0.277 224 K C -1.328 175.400 176.600 0.214 0.000 1.038 224 K CA -0.457 55.926 56.287 0.160 0.000 0.888 224 K CB 1.175 33.720 32.500 0.076 0.000 1.091 224 K HN 0.358 nan 8.250 nan 0.000 0.467 225 V N 4.463 124.477 119.914 0.167 0.000 2.495 225 V HA 0.347 4.471 4.120 0.006 0.000 0.298 225 V C -0.700 175.295 176.094 -0.166 0.000 1.031 225 V CA -1.117 61.185 62.300 0.003 0.000 0.871 225 V CB 1.624 33.409 31.823 -0.063 0.000 0.988 225 V HN 0.538 nan 8.190 nan 0.000 0.432 226 L N 6.012 126.945 121.223 -0.483 0.000 2.313 226 L HA 0.751 5.094 4.340 0.006 0.000 0.283 226 L C -0.614 175.925 176.870 -0.552 0.000 1.013 226 L CA -0.075 54.289 54.840 -0.792 0.000 0.816 226 L CB 1.799 43.024 42.059 -1.390 0.000 1.236 226 L HN 0.450 nan 8.230 nan 0.000 0.419 227 V N 6.739 126.338 119.914 -0.524 0.000 2.350 227 V HA 0.416 4.539 4.120 0.006 0.000 0.285 227 V C -0.074 175.816 176.094 -0.341 0.000 1.014 227 V CA -0.523 61.531 62.300 -0.410 0.000 0.831 227 V CB 1.306 32.860 31.823 -0.448 0.000 1.000 227 V HN 0.609 nan 8.190 nan 0.000 0.433 228 L N 5.169 126.120 121.223 -0.454 0.000 2.275 228 L HA 0.575 4.918 4.340 0.006 0.000 0.288 228 L C 0.114 176.556 176.870 -0.713 0.000 1.046 228 L CA -0.051 54.354 54.840 -0.726 0.000 0.805 228 L CB 1.059 42.428 42.059 -1.150 0.000 1.193 228 L HN 0.585 nan 8.230 nan 0.000 0.426 229 N N 4.483 122.894 118.700 -0.482 0.000 2.238 229 N HA 0.385 5.128 4.740 0.006 0.000 0.302 229 N C -2.184 173.322 175.510 -0.008 0.000 1.072 229 N CA -1.552 51.428 53.050 -0.117 0.000 0.792 229 N CB 3.319 41.917 38.487 0.186 0.000 1.425 229 N HN 0.220 nan 8.380 nan 0.000 0.478 230 P HA -0.032 nan 4.420 nan 0.000 0.225 230 P C 0.432 177.809 177.300 0.127 0.000 1.156 230 P CA 0.509 63.767 63.100 0.263 0.000 0.787 230 P CB 0.424 32.243 31.700 0.198 0.000 0.802 231 S N -0.382 115.383 115.700 0.108 0.000 2.513 231 S HA 0.228 4.702 4.470 0.006 0.000 0.276 231 S C 1.262 175.886 174.600 0.041 0.000 1.254 231 S CA -0.674 57.570 58.200 0.074 0.000 1.053 231 S CB 0.726 63.975 63.200 0.082 0.000 0.958 231 S HN -0.235 nan 8.310 nan 0.000 0.491 232 V N 5.614 125.548 119.914 0.032 0.000 2.488 232 V HA -0.036 4.088 4.120 0.006 0.000 0.246 232 V C 2.663 178.746 176.094 -0.017 0.000 1.046 232 V CA 1.976 64.287 62.300 0.018 0.000 1.053 232 V CB -1.263 30.578 31.823 0.029 0.000 0.679 232 V HN 0.961 nan 8.190 nan 0.000 0.458 233 A N 0.259 123.056 122.820 -0.038 0.000 1.902 233 A HA -0.130 4.194 4.320 0.006 0.000 0.217 233 A C 2.415 179.974 177.584 -0.042 0.000 1.181 233 A CA 2.174 54.142 52.037 -0.114 0.000 0.623 233 A CB -0.750 18.013 19.000 -0.394 0.000 0.818 233 A HN 0.546 nan 8.150 nan 0.000 0.443 234 A N -1.078 121.702 122.820 -0.066 0.000 1.873 234 A HA -0.054 4.270 4.320 0.006 0.000 0.215 234 A C 2.314 179.420 177.584 -0.796 0.000 1.186 234 A CA 2.254 54.076 52.037 -0.358 0.000 0.616 234 A CB -1.356 17.500 19.000 -0.241 0.000 0.823 234 A HN 0.423 nan 8.150 nan 0.000 0.442 235 T N 0.878 115.236 114.554 -0.326 0.000 2.635 235 T HA -0.176 4.177 4.350 0.006 0.000 0.267 235 T C 1.812 176.435 174.700 -0.128 0.000 1.040 235 T CA 1.717 63.766 62.100 -0.086 0.000 1.156 235 T CB -0.528 68.391 68.868 0.084 0.000 0.863 235 T HN 0.368 nan 8.240 nan 0.000 0.430 236 L N 0.624 121.787 121.223 -0.100 0.000 2.079 236 L HA -0.046 4.298 4.340 0.006 0.000 0.210 236 L C 3.005 179.809 176.870 -0.109 0.000 1.081 236 L CA 1.304 56.110 54.840 -0.056 0.000 0.752 236 L CB -1.008 41.033 42.059 -0.031 0.000 0.896 236 L HN 0.384 nan 8.230 nan 0.000 0.433 237 G N -0.297 108.360 108.800 -0.237 0.000 2.432 237 G HA2 -0.249 3.714 3.960 0.006 0.000 0.219 237 G HA3 -0.249 3.714 3.960 0.006 0.000 0.219 237 G C 1.275 176.033 174.900 -0.236 0.000 1.135 237 G CA 0.331 45.272 45.100 -0.266 0.000 0.767 237 G HN 0.202 nan 8.290 nan 0.000 0.550 238 F N 1.786 121.609 119.950 -0.213 0.000 2.234 238 F HA 0.096 4.626 4.527 0.005 0.000 0.299 238 F C 2.759 178.453 175.800 -0.177 0.000 1.087 238 F CA 0.168 57.953 58.000 -0.358 0.000 1.340 238 F CB -0.951 37.392 39.000 -1.095 0.000 1.031 238 F HN 0.162 nan 8.300 nan 0.000 0.500 239 G N 0.008 108.844 108.800 0.061 0.000 2.545 239 G HA2 -0.243 3.720 3.960 0.006 0.000 0.217 239 G HA3 -0.243 3.720 3.960 0.006 0.000 0.217 239 G C 1.966 176.919 174.900 0.087 0.000 1.218 239 G CA 1.280 46.438 45.100 0.097 0.000 0.787 239 G HN 0.452 nan 8.290 nan 0.000 0.571 240 A N -0.181 122.677 122.820 0.064 0.000 1.858 240 A HA -0.048 4.276 4.320 0.006 0.000 0.216 240 A C 2.260 179.899 177.584 0.091 0.000 1.190 240 A CA 1.838 53.910 52.037 0.059 0.000 0.617 240 A CB -0.847 18.175 19.000 0.036 0.000 0.827 240 A HN 0.527 nan 8.150 nan 0.000 0.443 241 Y N -0.156 120.145 120.300 0.003 0.000 2.097 241 Y HA -0.248 4.305 4.550 0.005 0.000 0.282 241 Y C 2.393 178.354 175.900 0.102 0.000 1.152 241 Y CA 2.256 60.377 58.100 0.034 0.000 1.136 241 Y CB -0.180 38.296 38.460 0.026 0.000 0.975 241 Y HN 0.207 nan 8.280 nan 0.000 0.498 242 M N -0.406 119.255 119.600 0.103 0.000 2.267 242 M HA -0.212 4.272 4.480 0.006 0.000 0.263 242 M C 2.460 178.771 176.300 0.018 0.000 1.063 242 M CA 1.640 56.969 55.300 0.050 0.000 1.090 242 M CB -1.478 31.210 32.600 0.147 0.000 1.392 242 M HN 0.374 nan 8.290 nan 0.000 0.422 243 S N 1.375 117.084 115.700 0.014 0.000 2.344 243 S HA -0.149 4.325 4.470 0.006 0.000 0.217 243 S C 1.681 176.254 174.600 -0.044 0.000 1.033 243 S CA 1.622 59.825 58.200 0.006 0.000 1.017 243 S CB -0.099 63.113 63.200 0.020 0.000 0.941 243 S HN 0.623 nan 8.310 nan 0.000 0.430 244 K N 0.080 120.431 120.400 -0.082 0.000 2.458 244 K HA 0.397 4.721 4.320 0.006 0.000 0.194 244 K C 0.952 177.436 176.600 -0.194 0.000 1.024 244 K CA 0.679 56.902 56.287 -0.106 0.000 1.108 244 K CB 0.198 32.655 32.500 -0.071 0.000 0.846 244 K HN 0.320 nan 8.250 nan 0.000 0.518 245 A N 0.341 122.976 122.820 -0.309 0.000 2.474 245 A HA 0.167 4.491 4.320 0.006 0.000 0.221 245 A C 0.667 177.940 177.584 -0.519 0.000 1.298 245 A CA -0.396 51.363 52.037 -0.463 0.000 1.008 245 A CB 0.145 18.605 19.000 -0.900 0.000 1.217 245 A HN 0.408 nan 8.150 nan 0.000 0.553 246 H N -0.840 118.096 119.070 -0.223 0.000 3.182 246 H HA 0.207 4.766 4.556 0.006 0.000 0.254 246 H C 1.164 176.452 175.328 -0.067 0.000 1.197 246 H CA 0.195 56.174 56.048 -0.116 0.000 1.061 246 H CB 0.612 30.324 29.762 -0.082 0.000 1.722 246 H HN 0.574 nan 8.280 nan 0.000 0.662 247 G N 2.399 111.200 108.800 0.002 0.000 2.412 247 G HA2 -0.275 3.689 3.960 0.006 0.000 0.297 247 G HA3 -0.275 3.689 3.960 0.006 0.000 0.297 247 G C 0.137 175.058 174.900 0.035 0.000 0.965 247 G CA 1.021 46.124 45.100 0.005 0.000 1.134 247 G HN 0.539 nan 8.290 nan 0.000 0.511 248 I N -0.596 120.006 120.570 0.054 0.000 2.608 248 I HA 0.264 4.437 4.170 0.006 0.000 0.280 248 I C -1.287 174.876 176.117 0.076 0.000 1.186 248 I CA -0.969 60.369 61.300 0.062 0.000 1.081 248 I CB 1.098 39.142 38.000 0.074 0.000 1.272 248 I HN -0.022 nan 8.210 nan 0.000 0.460 249 D N 10.293 130.731 120.400 0.064 0.000 2.344 249 D HA 0.250 4.894 4.640 0.006 0.000 0.253 249 D C -2.202 174.157 176.300 0.097 0.000 1.255 249 D CA -0.560 53.487 54.000 0.078 0.000 0.894 249 D CB 0.860 41.695 40.800 0.058 0.000 1.067 249 D HN 0.335 nan 8.370 nan 0.000 0.492 250 P HA 0.112 nan 4.420 nan 0.000 0.278 250 P C -0.470 176.922 177.300 0.154 0.000 1.266 250 P CA -0.728 62.469 63.100 0.161 0.000 0.807 250 P CB 0.997 32.871 31.700 0.290 0.000 1.094 251 N N 0.737 119.516 118.700 0.131 0.000 2.520 251 N HA 0.228 4.971 4.740 0.006 0.000 0.273 251 N C -0.210 175.398 175.510 0.164 0.000 1.155 251 N CA 0.062 53.187 53.050 0.124 0.000 0.967 251 N CB 0.359 38.912 38.487 0.111 0.000 1.092 251 N HN 0.314 nan 8.380 nan 0.000 0.457 252 I N 2.076 122.734 120.570 0.147 0.000 2.465 252 I HA 0.355 4.528 4.170 0.006 0.000 0.291 252 I C 0.173 176.364 176.117 0.122 0.000 1.014 252 I CA -0.464 60.932 61.300 0.161 0.000 1.093 252 I CB 1.529 39.614 38.000 0.140 0.000 1.267 252 I HN 0.271 nan 8.210 nan 0.000 0.431 253 R N 3.987 124.561 120.500 0.122 0.000 2.483 253 R HA 0.672 5.015 4.340 0.006 0.000 0.303 253 R C -0.590 175.764 176.300 0.089 0.000 0.987 253 R CA -0.535 55.625 56.100 0.100 0.000 0.881 253 R CB 2.489 32.852 30.300 0.105 0.000 1.177 253 R HN 0.828 nan 8.270 nan 0.000 0.451 254 T N -2.460 112.139 114.554 0.075 0.000 2.787 254 T HA 0.344 4.698 4.350 0.006 0.000 0.297 254 T C 0.977 175.710 174.700 0.056 0.000 1.221 254 T CA -0.443 61.694 62.100 0.062 0.000 1.006 254 T CB 1.605 70.504 68.868 0.051 0.000 1.328 254 T HN 0.409 nan 8.240 nan 0.000 0.509 255 G N -0.065 108.761 108.800 0.045 0.000 2.408 255 G HA2 -0.038 3.926 3.960 0.006 0.000 0.217 255 G HA3 -0.038 3.926 3.960 0.006 0.000 0.217 255 G C 1.242 176.166 174.900 0.041 0.000 1.150 255 G CA 1.061 46.187 45.100 0.043 0.000 0.776 255 G HN 0.657 nan 8.290 nan 0.000 0.542 256 V N -0.431 119.504 119.914 0.035 0.000 2.346 256 V HA 0.175 4.298 4.120 0.006 0.000 0.244 256 V C 1.396 177.512 176.094 0.036 0.000 1.037 256 V CA 1.116 63.436 62.300 0.033 0.000 1.029 256 V CB -0.242 31.597 31.823 0.027 0.000 0.663 256 V HN 0.220 nan 8.190 nan 0.000 0.454 257 R N -1.047 119.477 120.500 0.041 0.000 2.808 257 R HA 0.561 4.904 4.340 0.006 0.000 0.272 257 R C -1.498 174.834 176.300 0.054 0.000 0.995 257 R CA -0.273 55.853 56.100 0.044 0.000 0.917 257 R CB 2.461 32.785 30.300 0.039 0.000 1.217 257 R HN 0.241 nan 8.270 nan 0.000 0.471 258 T N 3.138 117.724 114.554 0.054 0.000 2.928 258 T HA 0.520 4.873 4.350 0.006 0.000 0.296 258 T C -0.764 173.971 174.700 0.059 0.000 1.000 258 T CA -0.458 61.678 62.100 0.061 0.000 0.989 258 T CB 0.991 69.894 68.868 0.058 0.000 1.005 258 T HN 0.368 nan 8.240 nan 0.000 0.442 259 I N 2.875 123.487 120.570 0.069 0.000 2.503 259 I HA 0.294 4.467 4.170 0.006 0.000 0.282 259 I C -0.208 175.950 176.117 0.068 0.000 1.059 259 I CA -0.720 60.619 61.300 0.064 0.000 1.081 259 I CB 1.968 40.009 38.000 0.068 0.000 1.210 259 I HN 0.476 nan 8.210 nan 0.000 0.450 260 T N 3.005 117.592 114.554 0.056 0.000 2.832 260 T HA 0.194 4.547 4.350 0.006 0.000 0.313 260 T C 1.146 175.873 174.700 0.044 0.000 1.035 260 T CA -0.449 61.683 62.100 0.053 0.000 0.950 260 T CB 0.900 69.794 68.868 0.044 0.000 0.984 260 T HN 0.778 nan 8.240 nan 0.000 0.486 261 T N -0.438 114.145 114.554 0.048 0.000 3.040 261 T HA 0.373 4.726 4.350 0.006 0.000 0.252 261 T C 1.807 176.525 174.700 0.030 0.000 1.064 261 T CA 0.561 62.684 62.100 0.040 0.000 1.110 261 T CB 0.034 68.930 68.868 0.048 0.000 0.921 261 T HN 0.869 nan 8.240 nan 0.000 0.480 262 G N 1.414 110.232 108.800 0.031 0.000 2.159 262 G HA2 0.065 4.028 3.960 0.006 0.000 0.227 262 G HA3 0.065 4.028 3.960 0.006 0.000 0.227 262 G C 0.324 175.235 174.900 0.018 0.000 0.986 262 G CA -0.055 45.054 45.100 0.017 0.000 0.651 262 G HN 1.081 nan 8.290 nan 0.000 0.523 263 A N 0.740 123.580 122.820 0.033 0.000 2.386 263 A HA 0.663 4.986 4.320 0.006 0.000 0.246 263 A C -0.005 177.600 177.584 0.034 0.000 1.089 263 A CA -0.083 51.975 52.037 0.035 0.000 0.790 263 A CB 0.394 19.424 19.000 0.049 0.000 1.042 263 A HN 0.187 nan 8.150 nan 0.000 0.497 264 P HA 0.133 nan 4.420 nan 0.000 0.245 264 P C -0.261 177.073 177.300 0.057 0.000 1.212 264 P CA 0.872 63.997 63.100 0.042 0.000 0.774 264 P CB -0.024 31.700 31.700 0.041 0.000 0.999 265 I N -0.487 120.098 120.570 0.025 0.000 2.509 265 I HA 0.311 4.484 4.170 0.006 0.000 0.293 265 I C -0.322 175.750 176.117 -0.075 0.000 1.020 265 I CA -0.453 60.807 61.300 -0.066 0.000 1.088 265 I CB 2.476 40.389 38.000 -0.144 0.000 1.267 265 I HN -0.337 nan 8.210 nan 0.000 0.430 266 T N 4.557 119.008 114.554 -0.171 0.000 2.879 266 T HA 0.492 4.845 4.350 0.006 0.000 0.290 266 T C -1.080 173.423 174.700 -0.328 0.000 0.993 266 T CA -0.549 61.488 62.100 -0.106 0.000 0.975 266 T CB 0.923 69.851 68.868 0.099 0.000 0.981 266 T HN 0.184 nan 8.240 nan 0.000 0.439 267 Y N 1.516 121.815 120.300 -0.001 0.000 2.331 267 Y HA 0.626 5.179 4.550 0.005 0.000 0.338 267 Y C 0.669 176.573 175.900 0.006 0.000 0.992 267 Y CA -0.388 57.708 58.100 -0.006 0.000 1.121 267 Y CB 1.889 40.421 38.460 0.120 0.000 1.184 267 Y HN 0.623 nan 8.280 nan 0.000 0.469 268 S N 1.618 117.367 115.700 0.081 0.000 2.556 268 S HA 0.551 5.025 4.470 0.006 0.000 0.271 268 S C -0.616 173.959 174.600 -0.042 0.000 1.135 268 S CA -0.774 57.447 58.200 0.035 0.000 0.858 268 S CB 0.990 64.196 63.200 0.009 0.000 1.114 268 S HN 0.693 nan 8.310 nan 0.000 0.468 269 T N 1.762 116.317 114.554 0.001 0.000 2.882 269 T HA 0.395 4.749 4.350 0.006 0.000 0.287 269 T C 0.768 175.444 174.700 -0.039 0.000 1.014 269 T CA -0.184 61.901 62.100 -0.025 0.000 1.049 269 T CB 0.248 69.142 68.868 0.044 0.000 1.001 269 T HN 0.619 nan 8.240 nan 0.000 0.525 270 Y N 1.433 121.739 120.300 0.011 0.000 2.224 270 Y HA 0.073 4.626 4.550 0.005 0.000 0.289 270 Y C 2.790 178.696 175.900 0.010 0.000 1.146 270 Y CA 1.768 59.871 58.100 0.006 0.000 1.182 270 Y CB -1.026 37.404 38.460 -0.050 0.000 0.983 270 Y HN 0.905 nan 8.280 nan 0.000 0.524 271 G N -0.278 108.611 108.800 0.148 0.000 2.446 271 G HA2 -0.335 3.628 3.960 0.006 0.000 0.217 271 G HA3 -0.335 3.628 3.960 0.006 0.000 0.217 271 G C 1.697 176.650 174.900 0.088 0.000 1.168 271 G CA 1.331 46.486 45.100 0.093 0.000 0.771 271 G HN 0.225 nan 8.290 nan 0.000 0.551 272 K N 0.194 120.653 120.400 0.098 0.000 2.148 272 K HA -0.013 4.310 4.320 0.006 0.000 0.204 272 K C 2.005 178.665 176.600 0.100 0.000 1.050 272 K CA 0.788 57.133 56.287 0.098 0.000 0.942 272 K CB -0.663 31.891 32.500 0.091 0.000 0.724 272 K HN 0.261 nan 8.250 nan 0.000 0.446 273 F N 0.699 120.621 119.950 -0.046 0.000 2.102 273 F HA -0.093 4.438 4.527 0.006 0.000 0.298 273 F C 1.488 177.235 175.800 -0.088 0.000 1.105 273 F CA 1.482 59.446 58.000 -0.060 0.000 1.239 273 F CB -0.226 38.728 39.000 -0.077 0.000 0.991 273 F HN -0.019 nan 8.300 nan 0.000 0.474 274 L N -0.003 121.076 121.223 -0.241 0.000 2.056 274 L HA -0.133 4.210 4.340 0.006 0.000 0.207 274 L C 2.735 179.440 176.870 -0.274 0.000 1.078 274 L CA 1.143 55.686 54.840 -0.495 0.000 0.749 274 L CB -1.203 40.235 42.059 -1.034 0.000 0.901 274 L HN 0.211 nan 8.230 nan 0.000 0.433 275 A N -0.821 121.967 122.820 -0.054 0.000 2.178 275 A HA -0.172 4.152 4.320 0.006 0.000 0.218 275 A C 1.528 179.127 177.584 0.025 0.000 1.157 275 A CA 1.475 53.588 52.037 0.128 0.000 0.689 275 A CB -0.344 18.783 19.000 0.212 0.000 0.787 275 A HN 0.346 nan 8.150 nan 0.000 0.465 276 D N -1.529 118.830 120.400 -0.070 0.000 2.349 276 D HA 0.280 4.924 4.640 0.006 0.000 0.214 276 D C 1.330 177.552 176.300 -0.130 0.000 1.063 276 D CA 1.025 54.983 54.000 -0.070 0.000 0.847 276 D CB 0.363 41.135 40.800 -0.048 0.000 0.933 276 D HN 0.543 nan 8.370 nan 0.000 0.513 277 G N -0.015 108.671 108.800 -0.190 0.000 2.176 277 G HA2 -0.096 3.867 3.960 0.006 0.000 0.232 277 G HA3 -0.096 3.867 3.960 0.006 0.000 0.232 277 G C 0.884 175.593 174.900 -0.319 0.000 0.986 277 G CA 0.115 45.101 45.100 -0.189 0.000 0.643 277 G HN 0.812 nan 8.290 nan 0.000 0.522 278 G N -1.324 107.085 108.800 -0.652 0.000 2.488 278 G HA2 0.002 3.966 3.960 0.006 0.000 0.237 278 G HA3 0.002 3.966 3.960 0.006 0.000 0.237 278 G C 0.553 175.129 174.900 -0.540 0.000 1.209 278 G CA 0.260 44.760 45.100 -1.000 0.000 0.929 278 G HN 1.582 nan 8.290 nan 0.000 0.578 279 C N 1.081 120.339 119.300 -0.071 0.000 2.662 279 C HA 0.604 5.068 4.460 0.006 0.000 0.420 279 C C 1.195 176.237 174.990 0.086 0.000 1.314 279 C CA 0.439 59.560 59.018 0.171 0.000 1.963 279 C CB 0.309 28.164 27.740 0.191 0.000 2.686 279 C HN 0.773 nan 8.230 nan 0.000 0.609 280 S N 1.218 117.005 115.700 0.145 0.000 2.565 280 S HA 0.558 5.032 4.470 0.006 0.000 0.290 280 S C 0.452 175.086 174.600 0.056 0.000 1.150 280 S CA -0.381 57.866 58.200 0.077 0.000 1.058 280 S CB 1.406 64.652 63.200 0.077 0.000 1.032 280 S HN 1.055 nan 8.310 nan 0.000 0.510 281 G N 0.639 109.450 108.800 0.019 0.000 2.298 281 G HA2 0.409 4.372 3.960 0.006 0.000 0.263 281 G HA3 0.409 4.372 3.960 0.006 0.000 0.263 281 G C 1.055 175.951 174.900 -0.006 0.000 1.229 281 G CA 0.030 45.134 45.100 0.007 0.000 0.976 281 G HN 1.385 nan 8.290 nan 0.000 0.459 282 G N 1.218 110.020 108.800 0.003 0.000 2.321 282 G HA2 -0.008 3.955 3.960 0.006 0.000 0.287 282 G HA3 -0.008 3.955 3.960 0.006 0.000 0.287 282 G C 1.195 176.059 174.900 -0.061 0.000 1.018 282 G CA 0.801 45.894 45.100 -0.012 0.000 0.855 282 G HN 1.603 nan 8.290 nan 0.000 0.507 283 A N -1.476 121.298 122.820 -0.077 0.000 1.975 283 A HA 0.557 4.881 4.320 0.006 0.000 0.215 283 A C 0.722 177.950 177.584 -0.593 0.000 1.170 283 A CA 1.284 53.134 52.037 -0.312 0.000 0.656 283 A CB 0.228 19.083 19.000 -0.241 0.000 0.821 283 A HN 0.837 nan 8.150 nan 0.000 0.449 284 Y N -2.026 118.280 120.300 0.010 0.000 2.562 284 Y HA 0.383 4.936 4.550 0.005 0.000 0.345 284 Y C 0.121 176.020 175.900 -0.001 0.000 1.045 284 Y CA -1.135 56.962 58.100 -0.004 0.000 1.028 284 Y CB 1.418 39.860 38.460 -0.029 0.000 1.297 284 Y HN 0.018 nan 8.280 nan 0.000 0.463 285 D N 0.994 121.493 120.400 0.164 0.000 2.277 285 D HA 0.189 4.833 4.640 0.006 0.000 0.209 285 D C 0.009 176.289 176.300 -0.032 0.000 0.970 285 D CA 1.334 55.388 54.000 0.090 0.000 0.874 285 D CB 0.881 41.792 40.800 0.186 0.000 0.982 285 D HN 0.349 nan 8.370 nan 0.000 0.504 286 I N 1.092 121.614 120.570 -0.080 0.000 2.582 286 I HA 0.345 4.518 4.170 0.006 0.000 0.292 286 I C -0.660 175.335 176.117 -0.204 0.000 1.066 286 I CA -0.665 60.494 61.300 -0.234 0.000 1.053 286 I CB 2.933 40.635 38.000 -0.495 0.000 1.241 286 I HN -0.336 nan 8.210 nan 0.000 0.421 287 I N 6.418 126.859 120.570 -0.215 0.000 2.418 287 I HA 0.440 4.613 4.170 0.006 0.000 0.287 287 I C -0.614 175.357 176.117 -0.244 0.000 1.008 287 I CA -0.490 60.654 61.300 -0.260 0.000 1.104 287 I CB 2.058 39.933 38.000 -0.209 0.000 1.264 287 I HN 0.374 nan 8.210 nan 0.000 0.438 288 I N 5.666 126.078 120.570 -0.263 0.000 2.328 288 I HA 0.229 4.402 4.170 0.006 0.000 0.287 288 I C -0.293 175.717 176.117 -0.178 0.000 1.012 288 I CA -0.388 60.797 61.300 -0.191 0.000 1.195 288 I CB 1.277 39.184 38.000 -0.155 0.000 1.350 288 I HN 0.579 nan 8.210 nan 0.000 0.464 289 C N 5.214 124.454 119.300 -0.100 0.000 2.311 289 C HA 0.150 4.614 4.460 0.006 0.000 0.357 289 C C 0.683 175.718 174.990 0.076 0.000 1.086 289 C CA -0.503 58.525 59.018 0.016 0.000 1.486 289 C CB -1.448 26.332 27.740 0.067 0.000 1.974 289 C HN 0.579 nan 8.230 nan 0.000 0.508 290 D N 2.180 122.605 120.400 0.043 0.000 2.357 290 D HA 0.070 4.713 4.640 0.006 0.000 0.242 290 D C 0.741 177.146 176.300 0.175 0.000 1.153 290 D CA 0.576 54.628 54.000 0.088 0.000 0.918 290 D CB 0.673 41.500 40.800 0.045 0.000 1.181 290 D HN 0.573 nan 8.370 nan 0.000 0.435 291 E N 0.785 121.086 120.200 0.169 0.000 2.328 291 E HA -0.226 4.128 4.350 0.006 0.000 0.233 291 E C 1.017 177.547 176.600 -0.117 0.000 1.219 291 E CA 0.528 56.994 56.400 0.109 0.000 0.717 291 E CB -2.641 27.108 29.700 0.080 0.000 1.210 291 E HN 0.540 nan 8.360 nan 0.000 0.381 292 C N -0.546 118.786 119.300 0.053 0.000 2.493 292 C HA 0.051 4.514 4.460 0.006 0.000 0.318 292 C C 1.829 176.825 174.990 0.009 0.000 1.411 292 C CA 0.239 59.268 59.018 0.018 0.000 1.589 292 C CB -1.551 26.238 27.740 0.082 0.000 1.595 292 C HN 0.569 nan 8.230 nan 0.000 0.600 293 H N -1.579 117.523 119.070 0.053 0.000 2.654 293 H HA 0.192 4.751 4.556 0.006 0.000 0.264 293 H C 0.553 175.884 175.328 0.005 0.000 0.954 293 H CA 0.128 56.197 56.048 0.035 0.000 1.199 293 H CB -0.623 29.150 29.762 0.017 0.000 1.446 293 H HN 0.395 nan 8.280 nan 0.000 0.516 294 S N 2.440 117.803 115.700 -0.562 0.000 2.525 294 S HA 0.046 4.519 4.470 0.006 0.000 0.285 294 S C 0.969 175.410 174.600 -0.264 0.000 1.283 294 S CA 0.530 58.521 58.200 -0.349 0.000 1.072 294 S CB 0.637 63.632 63.200 -0.342 0.000 0.867 294 S HN 0.652 nan 8.310 nan 0.000 0.492 295 T N -0.811 113.600 114.554 -0.238 0.000 3.258 295 T HA 0.139 4.492 4.350 0.006 0.000 0.263 295 T C -0.022 174.441 174.700 -0.393 0.000 0.983 295 T CA -0.854 61.008 62.100 -0.397 0.000 0.907 295 T CB -0.471 68.188 68.868 -0.349 0.000 1.096 295 T HN 0.682 nan 8.240 nan 0.000 0.556 296 D N 1.027 121.239 120.400 -0.313 0.000 2.264 296 D HA 0.142 4.786 4.640 0.006 0.000 0.249 296 D C 1.338 177.441 176.300 -0.327 0.000 1.070 296 D CA -0.205 53.634 54.000 -0.270 0.000 0.912 296 D CB 1.892 42.578 40.800 -0.190 0.000 1.193 296 D HN 0.224 nan 8.370 nan 0.000 0.427 297 S N 2.089 117.612 115.700 -0.295 0.000 2.372 297 S HA -0.277 4.197 4.470 0.006 0.000 0.227 297 S C 1.770 176.218 174.600 -0.253 0.000 1.044 297 S CA 1.871 59.895 58.200 -0.293 0.000 1.050 297 S CB -1.104 61.947 63.200 -0.249 0.000 0.901 297 S HN 0.641 nan 8.310 nan 0.000 0.447 298 T N 1.866 116.313 114.554 -0.178 0.000 2.720 298 T HA -0.081 4.272 4.350 0.006 0.000 0.268 298 T C 2.010 176.550 174.700 -0.267 0.000 1.037 298 T CA 1.968 63.995 62.100 -0.121 0.000 1.144 298 T CB -0.992 67.858 68.868 -0.030 0.000 0.864 298 T HN 0.638 nan 8.240 nan 0.000 0.444 299 T N 2.368 116.688 114.554 -0.390 0.000 2.777 299 T HA -0.008 4.346 4.350 0.006 0.000 0.266 299 T C 1.949 176.263 174.700 -0.643 0.000 1.040 299 T CA 0.685 62.330 62.100 -0.758 0.000 1.141 299 T CB -0.237 68.266 68.868 -0.609 0.000 0.868 299 T HN 0.188 nan 8.240 nan 0.000 0.444 300 I N 1.129 121.383 120.570 -0.525 0.000 2.179 300 I HA -0.084 4.089 4.170 0.006 0.000 0.242 300 I C 2.389 178.246 176.117 -0.434 0.000 1.088 300 I CA 1.175 62.095 61.300 -0.633 0.000 1.357 300 I CB -1.393 36.111 38.000 -0.827 0.000 1.051 300 I HN 0.245 nan 8.210 nan 0.000 0.409 301 L N 0.496 121.513 121.223 -0.344 0.000 2.046 301 L HA -0.167 4.176 4.340 0.006 0.000 0.208 301 L C 2.557 179.347 176.870 -0.134 0.000 1.077 301 L CA 1.654 56.358 54.840 -0.226 0.000 0.747 301 L CB -0.758 41.185 42.059 -0.193 0.000 0.896 301 L HN 0.305 nan 8.230 nan 0.000 0.432 302 G N -0.082 108.626 108.800 -0.155 0.000 2.433 302 G HA2 -0.238 3.725 3.960 0.006 0.000 0.216 302 G HA3 -0.238 3.725 3.960 0.006 0.000 0.216 302 G C 1.513 176.463 174.900 0.084 0.000 1.186 302 G CA 0.755 45.889 45.100 0.055 0.000 0.779 302 G HN 0.325 nan 8.290 nan 0.000 0.543 303 I N 1.355 121.880 120.570 -0.075 0.000 2.286 303 I HA -0.096 4.077 4.170 0.006 0.000 0.248 303 I C 3.047 179.244 176.117 0.133 0.000 1.115 303 I CA 0.927 62.262 61.300 0.057 0.000 1.392 303 I CB -0.469 37.575 38.000 0.072 0.000 1.065 303 I HN 0.269 nan 8.210 nan 0.000 0.418 304 G N 0.412 109.302 108.800 0.149 0.000 2.418 304 G HA2 -0.223 3.740 3.960 0.006 0.000 0.217 304 G HA3 -0.223 3.740 3.960 0.006 0.000 0.217 304 G C 1.643 176.606 174.900 0.104 0.000 1.158 304 G CA 1.333 46.525 45.100 0.154 0.000 0.771 304 G HN 0.266 nan 8.290 nan 0.000 0.545 305 T N 0.942 115.555 114.554 0.099 0.000 2.652 305 T HA -0.150 4.203 4.350 0.006 0.000 0.267 305 T C 2.545 177.346 174.700 0.168 0.000 1.039 305 T CA 1.420 63.595 62.100 0.124 0.000 1.153 305 T CB -0.387 68.583 68.868 0.170 0.000 0.863 305 T HN 0.054 nan 8.240 nan 0.000 0.428 306 V N 1.607 121.641 119.914 0.200 0.000 2.255 306 V HA -0.139 3.984 4.120 0.006 0.000 0.247 306 V C 2.435 178.587 176.094 0.098 0.000 1.051 306 V CA 1.599 63.981 62.300 0.137 0.000 1.018 306 V CB -0.725 31.115 31.823 0.027 0.000 0.641 306 V HN 0.457 nan 8.190 nan 0.000 0.445 307 L N 0.097 121.377 121.223 0.096 0.000 2.549 307 L HA -0.161 4.182 4.340 0.006 0.000 0.230 307 L C 1.931 178.836 176.870 0.057 0.000 1.162 307 L CA 1.523 56.424 54.840 0.101 0.000 0.834 307 L CB -0.455 41.656 42.059 0.087 0.000 0.947 307 L HN 0.437 nan 8.230 nan 0.000 0.452 308 D N -1.285 119.139 120.400 0.041 0.000 2.423 308 D HA -0.060 4.584 4.640 0.006 0.000 0.212 308 D C 1.892 178.173 176.300 -0.032 0.000 1.060 308 D CA 0.520 54.523 54.000 0.006 0.000 0.872 308 D CB 0.448 41.264 40.800 0.027 0.000 1.012 308 D HN 0.256 nan 8.370 nan 0.000 0.503 309 Q N -0.633 119.158 119.800 -0.016 0.000 2.280 309 Q HA 0.369 4.713 4.340 0.006 0.000 0.244 309 Q C 1.886 177.847 176.000 -0.064 0.000 0.847 309 Q CA 0.336 56.122 55.803 -0.029 0.000 0.945 309 Q CB 0.711 29.464 28.738 0.025 0.000 1.115 309 Q HN 0.165 nan 8.270 nan 0.000 0.513 310 A N 2.394 125.173 122.820 -0.068 0.000 1.859 310 A HA -0.339 3.985 4.320 0.006 0.000 0.218 310 A C 1.989 179.435 177.584 -0.230 0.000 1.209 310 A CA 2.162 54.157 52.037 -0.070 0.000 0.639 310 A CB -0.671 18.369 19.000 0.066 0.000 0.835 310 A HN 0.450 nan 8.150 nan 0.000 0.450 311 E N -1.276 118.509 120.200 -0.691 0.000 2.038 311 E HA -0.184 4.169 4.350 0.006 0.000 0.195 311 E C 2.043 178.481 176.600 -0.269 0.000 1.000 311 E CA 1.825 57.815 56.400 -0.684 0.000 0.803 311 E CB -0.283 28.761 29.700 -1.093 0.000 0.750 311 E HN 0.562 nan 8.360 nan 0.000 0.448 312 T N 0.373 114.792 114.554 -0.225 0.000 2.803 312 T HA -0.140 4.214 4.350 0.006 0.000 0.269 312 T C 1.664 176.325 174.700 -0.064 0.000 1.052 312 T CA 1.198 63.230 62.100 -0.114 0.000 1.136 312 T CB -0.229 68.585 68.868 -0.090 0.000 0.864 312 T HN 0.336 nan 8.240 nan 0.000 0.467 313 A N 0.194 122.982 122.820 -0.052 0.000 2.206 313 A HA 0.484 4.808 4.320 0.006 0.000 0.211 313 A C 1.942 179.533 177.584 0.011 0.000 1.158 313 A CA 0.972 53.008 52.037 -0.002 0.000 0.761 313 A CB -0.594 18.430 19.000 0.039 0.000 0.801 313 A HN 0.756 nan 8.150 nan 0.000 0.473 314 G N -2.370 106.427 108.800 -0.004 0.000 2.144 314 G HA2 0.154 4.117 3.960 0.006 0.000 0.218 314 G HA3 0.154 4.117 3.960 0.006 0.000 0.218 314 G C 0.303 175.238 174.900 0.057 0.000 0.988 314 G CA 0.159 45.272 45.100 0.021 0.000 0.659 314 G HN 1.503 nan 8.290 nan 0.000 0.522 315 A N -0.278 122.588 122.820 0.077 0.000 2.354 315 A HA 0.791 5.115 4.320 0.006 0.000 0.269 315 A C 1.170 178.869 177.584 0.191 0.000 1.109 315 A CA 0.396 52.505 52.037 0.121 0.000 0.800 315 A CB 0.472 19.554 19.000 0.136 0.000 1.045 315 A HN 0.370 nan 8.150 nan 0.000 0.489 316 R N -0.052 120.507 120.500 0.100 0.000 2.206 316 R HA 0.223 4.566 4.340 0.006 0.000 0.198 316 R C -0.649 175.611 176.300 -0.067 0.000 0.986 316 R CA 0.369 56.509 56.100 0.066 0.000 1.029 316 R CB 0.176 30.477 30.300 0.002 0.000 0.966 316 R HN 0.576 nan 8.270 nan 0.000 0.487 317 L N 0.575 121.711 121.223 -0.145 0.000 2.470 317 L HA 0.401 4.745 4.340 0.006 0.000 0.268 317 L C -1.434 175.287 176.870 -0.248 0.000 0.964 317 L CA -0.674 53.990 54.840 -0.292 0.000 0.839 317 L CB 2.281 44.106 42.059 -0.391 0.000 1.276 317 L HN -0.325 nan 8.230 nan 0.000 0.403 318 V N 5.556 125.301 119.914 -0.282 0.000 2.459 318 V HA 0.625 4.748 4.120 0.006 0.000 0.295 318 V C -0.538 175.412 176.094 -0.240 0.000 1.029 318 V CA -0.592 61.598 62.300 -0.184 0.000 0.874 318 V CB 1.956 33.743 31.823 -0.061 0.000 0.985 318 V HN 0.529 nan 8.190 nan 0.000 0.438 319 V N 6.408 126.200 119.914 -0.203 0.000 2.448 319 V HA 0.463 4.586 4.120 0.006 0.000 0.295 319 V C -0.263 175.745 176.094 -0.142 0.000 1.025 319 V CA -0.558 61.632 62.300 -0.183 0.000 0.859 319 V CB 1.833 33.579 31.823 -0.128 0.000 0.988 319 V HN 0.631 nan 8.190 nan 0.000 0.431 320 L N 4.939 126.056 121.223 -0.177 0.000 2.272 320 L HA 0.730 5.074 4.340 0.006 0.000 0.284 320 L C 0.398 177.293 176.870 0.041 0.000 1.045 320 L CA -0.213 54.576 54.840 -0.086 0.000 0.842 320 L CB 1.046 42.999 42.059 -0.176 0.000 1.224 320 L HN 0.734 nan 8.230 nan 0.000 0.430 321 A N 2.598 125.465 122.820 0.079 0.000 2.324 321 A HA 0.862 5.185 4.320 0.006 0.000 0.330 321 A C -0.159 177.546 177.584 0.201 0.000 1.165 321 A CA -0.401 51.719 52.037 0.138 0.000 0.813 321 A CB 1.824 20.875 19.000 0.085 0.000 1.197 321 A HN 0.549 nan 8.150 nan 0.000 0.484 322 T N -0.451 114.249 114.554 0.244 0.000 2.831 322 T HA 0.486 4.839 4.350 0.006 0.000 0.333 322 T C 0.136 174.913 174.700 0.130 0.000 1.684 322 T CA 0.431 62.671 62.100 0.232 0.000 1.049 322 T CB 0.900 69.939 68.868 0.285 0.000 1.518 322 T HN 1.594 nan 8.240 nan 0.000 0.491 323 A N 1.444 124.285 122.820 0.035 0.000 2.267 323 A HA 0.425 4.749 4.320 0.006 0.000 0.213 323 A C 0.985 178.505 177.584 -0.106 0.000 1.192 323 A CA 1.008 53.034 52.037 -0.019 0.000 0.851 323 A CB -0.110 18.880 19.000 -0.017 0.000 0.881 323 A HN 1.267 nan 8.150 nan 0.000 0.494 324 T N -0.663 113.793 114.554 -0.163 0.000 3.305 324 T HA 0.444 4.798 4.350 0.006 0.000 0.348 324 T C -3.064 171.546 174.700 -0.150 0.000 1.394 324 T CA -1.837 60.150 62.100 -0.188 0.000 1.549 324 T CB 1.229 69.944 68.868 -0.254 0.000 0.962 324 T HN 0.080 nan 8.240 nan 0.000 0.609 325 P HA 0.183 nan 4.420 nan 0.000 0.269 325 P C -1.883 175.348 177.300 -0.114 0.000 1.215 325 P CA -0.833 62.105 63.100 -0.271 0.000 0.780 325 P CB 0.484 31.782 31.700 -0.669 0.000 0.898 326 P HA -0.216 nan 4.420 nan 0.000 0.214 326 P C 0.981 178.273 177.300 -0.013 0.000 1.099 326 P CA 2.267 65.373 63.100 0.008 0.000 0.976 326 P CB -0.562 31.151 31.700 0.022 0.000 0.774 327 G N -1.081 107.698 108.800 -0.034 0.000 3.515 327 G HA2 0.409 4.372 3.960 0.006 0.000 0.288 327 G HA3 0.409 4.372 3.960 0.006 0.000 0.288 327 G C -0.493 174.377 174.900 -0.050 0.000 1.012 327 G CA 0.038 45.118 45.100 -0.033 0.000 1.689 327 G HN 0.361 nan 8.290 nan 0.000 0.572 328 S N -0.245 115.420 115.700 -0.059 0.000 2.548 328 S HA 0.685 5.158 4.470 0.006 0.000 0.286 328 S C -0.632 173.931 174.600 -0.061 0.000 1.098 328 S CA -0.837 57.321 58.200 -0.070 0.000 0.930 328 S CB 2.402 65.539 63.200 -0.105 0.000 1.070 328 S HN 0.452 nan 8.310 nan 0.000 0.480 329 V N 2.130 122.011 119.914 -0.056 0.000 2.716 329 V HA 0.539 4.662 4.120 0.006 0.000 0.304 329 V C 0.167 176.224 176.094 -0.062 0.000 1.053 329 V CA -0.293 61.976 62.300 -0.053 0.000 0.984 329 V CB 1.634 33.432 31.823 -0.042 0.000 1.021 329 V HN 1.109 nan 8.190 nan 0.000 0.467 330 T N 5.581 120.094 114.554 -0.068 0.000 2.829 330 T HA 0.312 4.666 4.350 0.006 0.000 0.293 330 T C -0.216 174.447 174.700 -0.062 0.000 0.970 330 T CA 0.417 62.470 62.100 -0.078 0.000 1.168 330 T CB 0.336 69.145 68.868 -0.097 0.000 0.911 330 T HN 0.973 nan 8.240 nan 0.000 0.535 331 V N 2.607 122.489 119.914 -0.054 0.000 2.667 331 V HA 0.714 4.837 4.120 0.006 0.000 0.308 331 V C -2.622 173.458 176.094 -0.024 0.000 1.048 331 V CA -2.876 59.401 62.300 -0.038 0.000 0.928 331 V CB 0.912 32.713 31.823 -0.037 0.000 1.004 331 V HN 0.524 nan 8.190 nan 0.000 0.444 332 P HA 0.159 nan 4.420 nan 0.000 0.265 332 P C -0.766 176.548 177.300 0.023 0.000 1.193 332 P CA 0.384 63.489 63.100 0.009 0.000 0.765 332 P CB 0.011 31.713 31.700 0.004 0.000 0.823 333 H N 5.183 124.232 119.070 -0.034 0.000 2.476 333 H HA 0.158 4.718 4.556 0.006 0.000 0.328 333 H C -1.460 173.864 175.328 -0.007 0.000 1.073 333 H CA -2.093 53.938 56.048 -0.028 0.000 1.229 333 H CB 1.659 31.395 29.762 -0.044 0.000 1.432 333 H HN 0.307 nan 8.280 nan 0.000 0.477 334 P HA -0.125 nan 4.420 nan 0.000 0.219 334 P C 0.184 177.538 177.300 0.091 0.000 1.146 334 P CA 1.213 64.293 63.100 -0.033 0.000 0.808 334 P CB 0.480 32.113 31.700 -0.112 0.000 0.779 335 N N -0.868 117.992 118.700 0.266 0.000 2.280 335 N HA 0.172 4.915 4.740 0.006 0.000 0.192 335 N C 0.258 175.875 175.510 0.178 0.000 1.109 335 N CA -0.152 53.030 53.050 0.220 0.000 0.855 335 N CB 0.155 38.785 38.487 0.239 0.000 0.974 335 N HN 0.191 nan 8.380 nan 0.000 0.482 336 I N 0.705 121.396 120.570 0.201 0.000 2.382 336 I HA 0.167 4.341 4.170 0.006 0.000 0.286 336 I C -0.296 175.902 176.117 0.135 0.000 1.002 336 I CA -0.637 60.738 61.300 0.125 0.000 1.135 336 I CB 1.829 39.851 38.000 0.036 0.000 1.288 336 I HN -0.001 nan 8.210 nan 0.000 0.448 337 E N 6.659 126.942 120.200 0.138 0.000 2.229 337 E HA 0.216 4.569 4.350 0.006 0.000 0.283 337 E C -0.769 175.953 176.600 0.204 0.000 1.030 337 E CA -0.438 56.047 56.400 0.140 0.000 0.836 337 E CB 0.951 30.716 29.700 0.108 0.000 1.068 337 E HN 0.525 nan 8.360 nan 0.000 0.401 338 E N 3.344 123.686 120.200 0.238 0.000 2.055 338 E HA 0.249 4.603 4.350 0.006 0.000 0.274 338 E C -1.031 175.770 176.600 0.335 0.000 0.949 338 E CA -0.525 56.104 56.400 0.381 0.000 0.775 338 E CB 1.664 31.607 29.700 0.405 0.000 1.097 338 E HN 0.185 nan 8.360 nan 0.000 0.404 339 V N 2.634 122.672 119.914 0.207 0.000 2.378 339 V HA 0.387 4.510 4.120 0.006 0.000 0.288 339 V C 0.421 176.314 176.094 -0.335 0.000 1.016 339 V CA -0.898 61.406 62.300 0.006 0.000 0.840 339 V CB 1.236 33.041 31.823 -0.029 0.000 0.994 339 V HN 0.755 nan 8.190 nan 0.000 0.431 340 A N 5.737 128.204 122.820 -0.588 0.000 2.466 340 A HA 0.611 4.934 4.320 0.006 0.000 0.238 340 A C -0.121 177.117 177.584 -0.578 0.000 1.074 340 A CA -0.064 51.266 52.037 -1.179 0.000 0.774 340 A CB 0.197 18.720 19.000 -0.795 0.000 1.015 340 A HN 0.810 nan 8.150 nan 0.000 0.498 341 L N 1.193 122.106 121.223 -0.517 0.000 2.399 341 L HA 0.511 4.855 4.340 0.006 0.000 0.265 341 L C 1.008 177.777 176.870 -0.167 0.000 1.089 341 L CA -0.194 54.492 54.840 -0.257 0.000 0.802 341 L CB 1.640 43.600 42.059 -0.165 0.000 1.180 341 L HN 0.989 nan 8.230 nan 0.000 0.454 342 S N -1.298 114.342 115.700 -0.099 0.000 2.855 342 S HA 0.300 4.773 4.470 0.006 0.000 0.308 342 S C 0.627 175.211 174.600 -0.027 0.000 1.077 342 S CA 0.093 58.257 58.200 -0.060 0.000 0.896 342 S CB 1.257 64.424 63.200 -0.054 0.000 1.339 342 S HN 0.601 nan 8.310 nan 0.000 0.602 343 S N -0.687 115.003 115.700 -0.016 0.000 2.558 343 S HA 0.178 4.652 4.470 0.006 0.000 0.217 343 S C 0.520 175.117 174.600 -0.006 0.000 0.975 343 S CA -0.042 58.156 58.200 -0.003 0.000 0.912 343 S CB -0.697 62.503 63.200 -0.001 0.000 0.776 343 S HN 0.663 nan 8.310 nan 0.000 0.526 344 T N 2.460 117.004 114.554 -0.017 0.000 2.794 344 T HA 0.611 4.964 4.350 0.006 0.000 0.296 344 T C 0.166 174.853 174.700 -0.022 0.000 0.949 344 T CA 0.589 62.678 62.100 -0.018 0.000 1.101 344 T CB 0.636 69.489 68.868 -0.024 0.000 0.905 344 T HN 0.799 nan 8.240 nan 0.000 0.516 345 G N 2.624 111.414 108.800 -0.017 0.000 2.343 345 G HA2 0.167 4.130 3.960 0.006 0.000 0.298 345 G HA3 0.167 4.130 3.960 0.006 0.000 0.298 345 G C 0.183 175.077 174.900 -0.010 0.000 1.644 345 G CA -0.645 44.442 45.100 -0.021 0.000 0.958 345 G HN 0.481 nan 8.290 nan 0.000 0.702 346 E N 0.167 120.359 120.200 -0.014 0.000 2.371 346 E HA 0.060 4.413 4.350 0.006 0.000 0.194 346 E C 0.858 177.460 176.600 0.004 0.000 1.012 346 E CA 0.489 56.886 56.400 -0.006 0.000 0.860 346 E CB 0.608 30.302 29.700 -0.010 0.000 0.811 346 E HN 0.533 nan 8.360 nan 0.000 0.502 347 I N 3.150 123.723 120.570 0.005 0.000 2.328 347 I HA 0.253 4.426 4.170 0.006 0.000 0.287 347 I C -2.450 173.710 176.117 0.072 0.000 1.012 347 I CA -2.587 58.730 61.300 0.028 0.000 1.195 347 I CB 1.526 39.530 38.000 0.005 0.000 1.350 347 I HN -0.286 nan 8.210 nan 0.000 0.464 348 P HA 0.124 nan 4.420 nan 0.000 0.271 348 P C -0.962 176.474 177.300 0.226 0.000 1.216 348 P CA 0.065 63.227 63.100 0.104 0.000 0.776 348 P CB 0.350 32.077 31.700 0.045 0.000 0.881 349 F N 4.281 124.249 119.950 0.030 0.000 3.051 349 F HA 0.260 4.790 4.527 0.005 0.000 0.363 349 F C -0.798 175.125 175.800 0.204 0.000 1.257 349 F CA -0.559 57.512 58.000 0.119 0.000 1.126 349 F CB 0.338 39.415 39.000 0.128 0.000 1.476 349 F HN 0.267 nan 8.300 nan 0.000 0.576 350 Y N 4.123 124.195 120.300 -0.380 0.000 3.054 350 Y HA -0.140 4.413 4.550 0.005 0.000 0.210 350 Y C 1.455 177.269 175.900 -0.144 0.000 1.212 350 Y CA 1.535 59.442 58.100 -0.321 0.000 1.118 350 Y CB -1.238 36.926 38.460 -0.495 0.000 1.292 350 Y HN 1.110 nan 8.280 nan 0.000 0.533 351 G N -2.189 106.609 108.800 -0.003 0.000 2.284 351 G HA2 -0.327 3.636 3.960 0.006 0.000 0.230 351 G HA3 -0.327 3.636 3.960 0.006 0.000 0.230 351 G C 0.663 175.590 174.900 0.046 0.000 1.021 351 G CA 0.490 45.601 45.100 0.018 0.000 0.619 351 G HN 0.401 nan 8.290 nan 0.000 0.510 352 K N 0.356 120.812 120.400 0.093 0.000 2.512 352 K HA 0.969 5.293 4.320 0.006 0.000 0.272 352 K C 0.291 176.966 176.600 0.126 0.000 1.033 352 K CA 0.339 56.683 56.287 0.095 0.000 1.096 352 K CB 1.010 33.571 32.500 0.102 0.000 1.498 352 K HN 1.147 nan 8.250 nan 0.000 0.629 353 A N -0.025 122.855 122.820 0.101 0.000 2.587 353 A HA 0.696 5.019 4.320 0.006 0.000 0.293 353 A C -1.430 176.163 177.584 0.015 0.000 1.087 353 A CA -0.649 51.436 52.037 0.081 0.000 0.692 353 A CB 0.816 19.836 19.000 0.034 0.000 1.291 353 A HN 0.449 nan 8.150 nan 0.000 0.407 354 I N 1.669 122.224 120.570 -0.025 0.000 2.362 354 I HA 0.359 4.533 4.170 0.006 0.000 0.289 354 I C -2.556 173.505 176.117 -0.093 0.000 0.994 354 I CA -2.165 59.064 61.300 -0.117 0.000 1.158 354 I CB 2.296 40.160 38.000 -0.225 0.000 1.315 354 I HN 0.299 nan 8.210 nan 0.000 0.451 355 P HA 0.287 nan 4.420 nan 0.000 0.282 355 P C 0.905 178.149 177.300 -0.092 0.000 1.262 355 P CA -0.192 62.861 63.100 -0.079 0.000 0.773 355 P CB 1.026 32.681 31.700 -0.075 0.000 0.879 356 I N 2.904 123.432 120.570 -0.070 0.000 2.194 356 I HA -0.279 3.894 4.170 0.006 0.000 0.246 356 I C 2.203 178.274 176.117 -0.077 0.000 1.093 356 I CA 1.586 62.844 61.300 -0.069 0.000 1.355 356 I CB -0.324 37.651 38.000 -0.042 0.000 1.046 356 I HN 0.526 nan 8.210 nan 0.000 0.413 357 E N 0.080 120.243 120.200 -0.062 0.000 2.463 357 E HA -0.234 4.119 4.350 0.006 0.000 0.201 357 E C 1.728 178.279 176.600 -0.081 0.000 1.045 357 E CA 1.432 57.799 56.400 -0.055 0.000 0.872 357 E CB -0.492 29.186 29.700 -0.037 0.000 0.797 357 E HN 0.323 nan 8.360 nan 0.000 0.538 358 T N 0.835 115.314 114.554 -0.125 0.000 3.067 358 T HA 0.111 4.464 4.350 0.006 0.000 0.261 358 T C 1.656 176.147 174.700 -0.350 0.000 1.110 358 T CA 0.849 62.841 62.100 -0.180 0.000 1.113 358 T CB -0.138 68.623 68.868 -0.178 0.000 0.917 358 T HN 0.496 nan 8.240 nan 0.000 0.499 359 I N -2.569 117.802 120.570 -0.331 0.000 4.310 359 I HA 0.490 4.664 4.170 0.006 0.000 0.328 359 I C 0.253 176.297 176.117 -0.122 0.000 1.406 359 I CA -0.602 60.399 61.300 -0.498 0.000 1.174 359 I CB 0.215 37.988 38.000 -0.377 0.000 1.279 359 I HN -0.159 nan 8.210 nan 0.000 0.471 360 K N 3.233 123.597 120.400 -0.060 0.000 2.171 360 K HA 0.524 4.848 4.320 0.006 0.000 0.274 360 K C 0.186 176.821 176.600 0.057 0.000 1.110 360 K CA 0.639 56.930 56.287 0.007 0.000 0.952 360 K CB -0.186 32.309 32.500 -0.009 0.000 1.309 360 K HN 0.556 nan 8.250 nan 0.000 0.414 361 G N 2.083 110.944 108.800 0.102 0.000 2.911 361 G HA2 0.284 4.247 3.960 0.006 0.000 0.686 361 G HA3 0.284 4.247 3.960 0.006 0.000 0.686 361 G C 0.014 175.023 174.900 0.182 0.000 1.136 361 G CA -0.562 44.600 45.100 0.103 0.000 0.764 361 G HN 1.141 nan 8.290 nan 0.000 0.626 362 G N 0.596 109.444 108.800 0.080 0.000 2.631 362 G HA2 0.310 4.273 3.960 0.006 0.000 0.504 362 G HA3 0.310 4.273 3.960 0.006 0.000 0.504 362 G C -0.373 174.405 174.900 -0.204 0.000 1.306 362 G CA 0.063 45.142 45.100 -0.034 0.000 0.897 362 G HN 1.332 nan 8.290 nan 0.000 0.520 363 R N 0.602 120.854 120.500 -0.414 0.000 2.338 363 R HA 0.644 4.987 4.340 0.006 0.000 0.317 363 R C -0.628 175.347 176.300 -0.543 0.000 0.968 363 R CA -0.812 55.117 56.100 -0.285 0.000 0.849 363 R CB 1.346 31.571 30.300 -0.126 0.000 1.128 363 R HN 0.625 nan 8.270 nan 0.000 0.448 364 H N 2.241 121.451 119.070 0.233 0.000 2.851 364 H HA 0.320 4.879 4.556 0.006 0.000 0.372 364 H C -1.285 173.917 175.328 -0.210 0.000 1.158 364 H CA -0.944 55.138 56.048 0.056 0.000 1.159 364 H CB 2.440 32.188 29.762 -0.024 0.000 1.757 364 H HN 0.221 nan 8.280 nan 0.000 0.546 365 L N 3.239 124.179 121.223 -0.472 0.000 2.325 365 L HA 0.488 4.832 4.340 0.006 0.000 0.281 365 L C -1.105 175.481 176.870 -0.473 0.000 1.004 365 L CA -0.347 54.006 54.840 -0.812 0.000 0.823 365 L CB 0.754 41.848 42.059 -1.608 0.000 1.236 365 L HN 0.502 nan 8.230 nan 0.000 0.415 366 I N 5.554 125.900 120.570 -0.374 0.000 2.355 366 I HA 0.313 4.487 4.170 0.006 0.000 0.288 366 I C -0.840 175.186 176.117 -0.152 0.000 0.999 366 I CA -0.345 60.831 61.300 -0.206 0.000 1.163 366 I CB 1.116 39.038 38.000 -0.130 0.000 1.316 366 I HN 0.465 nan 8.210 nan 0.000 0.454 367 F N 5.034 125.040 119.950 0.093 0.000 2.420 367 F HA 0.334 4.864 4.527 0.005 0.000 0.352 367 F C 0.305 176.217 175.800 0.187 0.000 1.108 367 F CA -0.184 57.889 58.000 0.122 0.000 1.162 367 F CB 0.921 39.976 39.000 0.093 0.000 1.118 367 F HN 0.375 nan 8.300 nan 0.000 0.510 368 C N 3.943 123.465 119.300 0.370 0.000 2.498 368 C HA 0.203 4.666 4.460 0.006 0.000 0.316 368 C C 1.493 176.638 174.990 0.258 0.000 1.209 368 C CA -0.764 58.456 59.018 0.336 0.000 1.518 368 C CB 0.953 28.896 27.740 0.339 0.000 2.147 368 C HN 0.941 nan 8.230 nan 0.000 0.483 369 H N 1.179 120.332 119.070 0.138 0.000 2.518 369 H HA -0.029 4.531 4.556 0.006 0.000 0.289 369 H C 0.552 175.919 175.328 0.064 0.000 1.051 369 H CA 1.600 57.701 56.048 0.089 0.000 1.280 369 H CB 0.097 29.908 29.762 0.082 0.000 1.380 369 H HN 0.625 nan 8.280 nan 0.000 0.566 370 S N -0.768 114.579 115.700 -0.589 0.000 2.595 370 S HA 0.371 4.844 4.470 0.006 0.000 0.281 370 S C 0.555 174.947 174.600 -0.346 0.000 1.117 370 S CA -0.944 56.947 58.200 -0.515 0.000 0.873 370 S CB 2.842 65.622 63.200 -0.700 0.000 1.108 370 S HN 0.202 nan 8.310 nan 0.000 0.477 371 K N 1.139 121.277 120.400 -0.437 0.000 2.147 371 K HA -0.092 4.232 4.320 0.006 0.000 0.205 371 K C 1.893 178.257 176.600 -0.393 0.000 1.049 371 K CA 1.259 57.129 56.287 -0.694 0.000 0.936 371 K CB -0.232 31.603 32.500 -1.108 0.000 0.722 371 K HN 0.629 nan 8.250 nan 0.000 0.446 372 K N 1.782 122.022 120.400 -0.267 0.000 2.032 372 K HA -0.161 4.162 4.320 0.006 0.000 0.209 372 K C 1.964 178.515 176.600 -0.082 0.000 1.048 372 K CA 1.519 57.720 56.287 -0.144 0.000 0.927 372 K CB 0.111 32.544 32.500 -0.113 0.000 0.712 372 K HN 0.005 nan 8.250 nan 0.000 0.441 373 K N -0.015 120.341 120.400 -0.075 0.000 2.097 373 K HA -0.110 4.213 4.320 0.006 0.000 0.205 373 K C 2.229 178.864 176.600 0.059 0.000 1.050 373 K CA 1.241 57.534 56.287 0.010 0.000 0.938 373 K CB -0.153 32.391 32.500 0.073 0.000 0.718 373 K HN 0.273 nan 8.250 nan 0.000 0.442 374 C N 1.575 120.897 119.300 0.037 0.000 2.401 374 C HA -0.141 4.323 4.460 0.006 0.000 0.276 374 C C 2.192 177.250 174.990 0.114 0.000 1.233 374 C CA 0.863 59.943 59.018 0.103 0.000 1.753 374 C CB -0.704 27.108 27.740 0.120 0.000 2.029 374 C HN 0.490 nan 8.230 nan 0.000 0.478 375 D N 0.407 120.855 120.400 0.080 0.000 2.084 375 D HA -0.100 4.543 4.640 0.006 0.000 0.196 375 D C 2.107 178.446 176.300 0.064 0.000 0.985 375 D CA 1.210 55.263 54.000 0.090 0.000 0.826 375 D CB -0.537 40.302 40.800 0.064 0.000 0.978 375 D HN 0.628 nan 8.370 nan 0.000 0.456 376 E N 0.667 120.894 120.200 0.045 0.000 2.031 376 E HA -0.129 4.224 4.350 0.006 0.000 0.193 376 E C 2.368 179.002 176.600 0.056 0.000 0.994 376 E CA 0.318 56.741 56.400 0.039 0.000 0.800 376 E CB -0.168 29.546 29.700 0.022 0.000 0.752 376 E HN 0.189 nan 8.360 nan 0.000 0.447 377 L N 0.803 122.076 121.223 0.082 0.000 1.989 377 L HA -0.238 4.105 4.340 0.006 0.000 0.211 377 L C 2.530 179.446 176.870 0.077 0.000 1.071 377 L CA 1.446 56.348 54.840 0.103 0.000 0.749 377 L CB -0.389 41.771 42.059 0.169 0.000 0.890 377 L HN 0.159 nan 8.230 nan 0.000 0.431 378 A N -0.318 122.550 122.820 0.080 0.000 1.917 378 A HA -0.276 4.048 4.320 0.006 0.000 0.219 378 A C 2.399 180.013 177.584 0.050 0.000 1.182 378 A CA 2.070 54.145 52.037 0.065 0.000 0.633 378 A CB -0.911 18.135 19.000 0.077 0.000 0.819 378 A HN 0.610 nan 8.150 nan 0.000 0.448 379 A N -0.245 122.604 122.820 0.049 0.000 1.845 379 A HA -0.157 4.166 4.320 0.006 0.000 0.215 379 A C 2.068 179.671 177.584 0.032 0.000 1.195 379 A CA 2.434 54.494 52.037 0.038 0.000 0.616 379 A CB -0.542 18.479 19.000 0.035 0.000 0.832 379 A HN 0.457 nan 8.150 nan 0.000 0.443 380 K N 0.114 120.534 120.400 0.035 0.000 2.059 380 K HA -0.142 4.181 4.320 0.006 0.000 0.212 380 K C 1.748 178.362 176.600 0.024 0.000 1.050 380 K CA 1.932 58.236 56.287 0.029 0.000 0.927 380 K CB -0.663 31.860 32.500 0.037 0.000 0.714 380 K HN 0.501 nan 8.250 nan 0.000 0.447 381 L N -0.369 120.869 121.223 0.026 0.000 2.056 381 L HA -0.120 4.223 4.340 0.006 0.000 0.207 381 L C 2.370 179.251 176.870 0.018 0.000 1.078 381 L CA 1.340 56.191 54.840 0.017 0.000 0.749 381 L CB -0.523 41.546 42.059 0.016 0.000 0.901 381 L HN 0.141 nan 8.230 nan 0.000 0.433 382 S N 0.195 115.909 115.700 0.023 0.000 2.382 382 S HA -0.109 4.364 4.470 0.006 0.000 0.228 382 S C 1.660 176.270 174.600 0.017 0.000 1.027 382 S CA 1.201 59.414 58.200 0.021 0.000 0.991 382 S CB -0.435 62.779 63.200 0.024 0.000 0.823 382 S HN 0.581 nan 8.310 nan 0.000 0.469 383 G N 0.011 108.821 108.800 0.017 0.000 3.340 383 G HA2 0.295 4.258 3.960 0.006 0.000 0.240 383 G HA3 0.295 4.258 3.960 0.006 0.000 0.240 383 G C 0.469 175.376 174.900 0.011 0.000 1.327 383 G CA 0.066 45.174 45.100 0.013 0.000 1.170 383 G HN 0.332 nan 8.290 nan 0.000 0.520 384 L N -1.482 119.747 121.223 0.010 0.000 3.284 384 L HA 0.397 4.741 4.340 0.006 0.000 0.294 384 L C 1.639 178.513 176.870 0.006 0.000 1.183 384 L CA 0.943 55.787 54.840 0.006 0.000 1.056 384 L CB 0.591 42.652 42.059 0.004 0.000 1.513 384 L HN 0.325 nan 8.230 nan 0.000 0.601 385 G N 0.040 108.846 108.800 0.009 0.000 2.154 385 G HA2 -0.166 3.798 3.960 0.006 0.000 0.186 385 G HA3 -0.166 3.798 3.960 0.006 0.000 0.186 385 G C -0.018 174.890 174.900 0.013 0.000 1.000 385 G CA -0.028 45.078 45.100 0.010 0.000 0.664 385 G HN 0.127 nan 8.290 nan 0.000 0.513 386 L N 0.551 121.783 121.223 0.015 0.000 2.322 386 L HA 0.500 4.843 4.340 0.006 0.000 0.279 386 L C 0.540 177.425 176.870 0.026 0.000 1.036 386 L CA -1.168 53.685 54.840 0.022 0.000 0.807 386 L CB 1.430 43.500 42.059 0.020 0.000 1.226 386 L HN 0.120 nan 8.230 nan 0.000 0.433 387 N N 2.446 121.165 118.700 0.032 0.000 2.739 387 N HA 0.307 5.050 4.740 0.006 0.000 0.266 387 N C -0.700 174.834 175.510 0.040 0.000 1.168 387 N CA -0.106 52.963 53.050 0.032 0.000 1.055 387 N CB 0.417 38.922 38.487 0.030 0.000 1.393 387 N HN 0.663 nan 8.380 nan 0.000 0.514 388 A N 2.050 124.892 122.820 0.037 0.000 2.325 388 A HA 0.741 5.064 4.320 0.006 0.000 0.333 388 A C -0.497 177.112 177.584 0.042 0.000 1.155 388 A CA -0.561 51.501 52.037 0.041 0.000 0.814 388 A CB 1.084 20.106 19.000 0.037 0.000 1.206 388 A HN 0.635 nan 8.150 nan 0.000 0.482 389 V N -1.747 118.196 119.914 0.048 0.000 3.012 389 V HA 0.905 5.028 4.120 0.006 0.000 0.307 389 V C -0.217 175.917 176.094 0.066 0.000 1.166 389 V CA -0.360 61.970 62.300 0.050 0.000 0.974 389 V CB 1.073 32.922 31.823 0.044 0.000 1.040 389 V HN 1.865 nan 8.190 nan 0.000 0.428 390 A N 3.272 126.136 122.820 0.072 0.000 2.312 390 A HA 0.943 5.266 4.320 0.006 0.000 0.328 390 A C -1.264 176.357 177.584 0.063 0.000 1.158 390 A CA -0.728 51.377 52.037 0.113 0.000 0.821 390 A CB 1.413 20.523 19.000 0.183 0.000 1.170 390 A HN 1.859 nan 8.150 nan 0.000 0.490 391 Y N 1.448 121.723 120.300 -0.042 0.000 2.441 391 Y HA 0.587 5.140 4.550 0.005 0.000 0.334 391 Y C -1.427 174.452 175.900 -0.035 0.000 1.061 391 Y CA -0.769 57.213 58.100 -0.197 0.000 1.032 391 Y CB 1.499 39.864 38.460 -0.158 0.000 1.266 391 Y HN 0.903 nan 8.280 nan 0.000 0.441 392 Y N 2.143 121.877 120.300 -0.943 0.000 2.750 392 Y HA 0.463 5.016 4.550 0.005 0.000 0.335 392 Y C -0.968 174.520 175.900 -0.687 0.000 1.252 392 Y CA -1.855 55.865 58.100 -0.633 0.000 1.064 392 Y CB 0.589 38.891 38.460 -0.262 0.000 1.321 392 Y HN 0.697 nan 8.280 nan 0.000 0.451 393 R N 1.197 121.607 120.500 -0.150 0.000 2.486 393 R HA 0.343 4.686 4.340 0.006 0.000 0.303 393 R C 0.764 177.008 176.300 -0.093 0.000 0.958 393 R CA 1.995 58.017 56.100 -0.130 0.000 1.077 393 R CB -0.634 29.639 30.300 -0.045 0.000 0.921 393 R HN 1.409 nan 8.270 nan 0.000 0.406 394 G N 3.643 112.346 108.800 -0.162 0.000 2.481 394 G HA2 -0.206 3.757 3.960 0.006 0.000 0.200 394 G HA3 -0.206 3.757 3.960 0.006 0.000 0.200 394 G C 0.070 174.857 174.900 -0.188 0.000 1.012 394 G CA -0.158 44.874 45.100 -0.113 0.000 0.676 394 G HN 0.478 nan 8.290 nan 0.000 0.488 395 L N 0.864 121.856 121.223 -0.385 0.000 2.469 395 L HA 0.643 4.987 4.340 0.006 0.000 0.253 395 L C 0.156 176.940 176.870 -0.143 0.000 1.143 395 L CA -0.636 54.002 54.840 -0.336 0.000 0.804 395 L CB 0.646 42.366 42.059 -0.565 0.000 1.214 395 L HN 0.200 nan 8.230 nan 0.000 0.476 396 D N -1.222 119.159 120.400 -0.032 0.000 2.232 396 D HA 0.206 4.850 4.640 0.006 0.000 0.242 396 D C 0.754 177.136 176.300 0.136 0.000 1.093 396 D CA -0.460 53.571 54.000 0.052 0.000 0.845 396 D CB 1.780 42.589 40.800 0.015 0.000 1.124 396 D HN 0.218 nan 8.370 nan 0.000 0.467 397 V N 2.775 122.773 119.914 0.140 0.000 2.794 397 V HA -0.231 3.892 4.120 0.006 0.000 0.260 397 V C 2.009 178.066 176.094 -0.062 0.000 1.103 397 V CA 1.735 64.019 62.300 -0.026 0.000 1.125 397 V CB -0.570 31.203 31.823 -0.083 0.000 0.702 397 V HN 0.577 nan 8.190 nan 0.000 0.494 398 S N 0.450 116.145 115.700 -0.010 0.000 2.447 398 S HA -0.130 4.343 4.470 0.006 0.000 0.233 398 S C 2.053 176.646 174.600 -0.012 0.000 1.006 398 S CA 1.349 59.541 58.200 -0.013 0.000 0.957 398 S CB -0.197 63.002 63.200 -0.002 0.000 0.773 398 S HN 0.711 nan 8.310 nan 0.000 0.507 399 V N 0.012 119.926 119.914 0.001 0.000 2.867 399 V HA 0.072 4.195 4.120 0.006 0.000 0.260 399 V C 0.703 176.794 176.094 -0.005 0.000 1.099 399 V CA 1.023 63.328 62.300 0.008 0.000 1.122 399 V CB -0.939 30.906 31.823 0.036 0.000 0.708 399 V HN 0.409 nan 8.190 nan 0.000 0.490 400 I N 4.057 124.602 120.570 -0.041 0.000 2.291 400 I HA 0.331 4.505 4.170 0.006 0.000 0.292 400 I C -1.889 174.215 176.117 -0.021 0.000 1.064 400 I CA -1.900 59.380 61.300 -0.034 0.000 1.269 400 I CB 1.029 38.981 38.000 -0.080 0.000 1.418 400 I HN 0.181 nan 8.210 nan 0.000 0.485 401 P HA 0.038 nan 4.420 nan 0.000 0.266 401 P C 0.554 177.827 177.300 -0.046 0.000 1.195 401 P CA -0.021 63.066 63.100 -0.023 0.000 0.768 401 P CB 0.932 32.623 31.700 -0.015 0.000 0.838 402 T N 0.224 114.749 114.554 -0.049 0.000 2.915 402 T HA -0.012 4.342 4.350 0.006 0.000 0.269 402 T C 1.034 175.680 174.700 -0.090 0.000 1.071 402 T CA 1.389 63.447 62.100 -0.071 0.000 1.132 402 T CB -0.161 68.675 68.868 -0.052 0.000 0.878 402 T HN 0.765 nan 8.240 nan 0.000 0.479 403 S N -1.272 114.387 115.700 -0.068 0.000 2.688 403 S HA 0.682 5.155 4.470 0.006 0.000 0.275 403 S C -0.203 174.367 174.600 -0.049 0.000 1.175 403 S CA -0.388 57.770 58.200 -0.070 0.000 0.818 403 S CB 1.625 64.791 63.200 -0.057 0.000 1.157 403 S HN 0.867 nan 8.310 nan 0.000 0.482 404 G N 0.477 109.249 108.800 -0.046 0.000 2.699 404 G HA2 0.111 4.074 3.960 0.006 0.000 0.686 404 G HA3 0.111 4.074 3.960 0.006 0.000 0.686 404 G C -1.457 173.428 174.900 -0.026 0.000 1.301 404 G CA -0.553 44.531 45.100 -0.028 0.000 0.816 404 G HN 0.900 nan 8.290 nan 0.000 0.595 405 D N -0.674 119.721 120.400 -0.009 0.000 2.455 405 D HA 0.454 5.098 4.640 0.006 0.000 0.241 405 D C 0.545 176.858 176.300 0.022 0.000 1.138 405 D CA 1.071 55.074 54.000 0.005 0.000 0.877 405 D CB 1.725 42.541 40.800 0.026 0.000 1.187 405 D HN 1.153 nan 8.370 nan 0.000 0.451 406 V N 2.453 122.391 119.914 0.041 0.000 3.177 406 V HA 0.422 4.545 4.120 0.006 0.000 0.287 406 V C -1.682 174.482 176.094 0.117 0.000 1.465 406 V CA -0.715 61.626 62.300 0.069 0.000 1.020 406 V CB 2.015 33.876 31.823 0.063 0.000 1.152 406 V HN 0.440 nan 8.190 nan 0.000 0.448 407 I N 5.558 126.192 120.570 0.106 0.000 2.439 407 I HA 0.495 4.668 4.170 0.006 0.000 0.283 407 I C -0.667 175.487 176.117 0.062 0.000 1.023 407 I CA -0.849 60.512 61.300 0.101 0.000 1.100 407 I CB 1.932 39.976 38.000 0.074 0.000 1.238 407 I HN 0.347 nan 8.210 nan 0.000 0.445 408 V N 7.138 127.074 119.914 0.038 0.000 2.407 408 V HA 0.329 4.453 4.120 0.006 0.000 0.278 408 V C 0.081 176.129 176.094 -0.077 0.000 1.037 408 V CA -0.648 61.654 62.300 0.004 0.000 0.900 408 V CB 1.765 33.610 31.823 0.037 0.000 0.983 408 V HN 0.386 nan 8.190 nan 0.000 0.459 409 V N 4.746 124.658 119.914 -0.003 0.000 2.328 409 V HA 0.857 4.980 4.120 0.006 0.000 0.278 409 V C 0.357 176.491 176.094 0.067 0.000 1.021 409 V CA -0.133 62.177 62.300 0.017 0.000 0.838 409 V CB 0.880 32.754 31.823 0.085 0.000 0.999 409 V HN 1.028 nan 8.190 nan 0.000 0.447 410 A N 3.793 126.616 122.820 0.005 0.000 2.530 410 A HA 0.976 5.299 4.320 0.006 0.000 0.288 410 A C 0.096 177.796 177.584 0.193 0.000 1.172 410 A CA -0.139 51.967 52.037 0.116 0.000 0.733 410 A CB 1.930 20.987 19.000 0.094 0.000 1.320 410 A HN 0.774 nan 8.150 nan 0.000 0.419 411 T N -2.280 112.423 114.554 0.249 0.000 2.902 411 T HA 0.367 4.720 4.350 0.006 0.000 0.287 411 T C 0.034 174.953 174.700 0.364 0.000 1.048 411 T CA 0.035 62.289 62.100 0.256 0.000 0.941 411 T CB 0.226 69.166 68.868 0.120 0.000 1.432 411 T HN 0.364 nan 8.240 nan 0.000 0.586 412 D N 0.215 120.758 120.400 0.237 0.000 2.407 412 D HA 0.085 4.729 4.640 0.006 0.000 0.234 412 D C 1.939 178.361 176.300 0.203 0.000 1.029 412 D CA 0.589 54.705 54.000 0.192 0.000 0.937 412 D CB -0.522 40.318 40.800 0.067 0.000 0.882 412 D HN 0.658 nan 8.370 nan 0.000 0.531 413 A N -0.076 122.877 122.820 0.221 0.000 2.015 413 A HA -0.068 4.255 4.320 0.006 0.000 0.219 413 A C 1.850 179.573 177.584 0.231 0.000 1.163 413 A CA 0.655 52.816 52.037 0.206 0.000 0.646 413 A CB -0.129 18.993 19.000 0.203 0.000 0.806 413 A HN 0.279 nan 8.150 nan 0.000 0.448 414 L N -0.823 120.568 121.223 0.281 0.000 2.928 414 L HA 0.276 4.619 4.340 0.006 0.000 0.246 414 L C 1.787 178.925 176.870 0.446 0.000 1.239 414 L CA -0.106 54.856 54.840 0.203 0.000 1.035 414 L CB 0.107 42.171 42.059 0.008 0.000 1.360 414 L HN 0.518 nan 8.230 nan 0.000 0.529 415 M N -0.117 119.701 119.600 0.363 0.000 2.193 415 M HA 0.001 4.485 4.480 0.006 0.000 0.265 415 M C 0.911 177.334 176.300 0.204 0.000 1.071 415 M CA 1.263 56.701 55.300 0.231 0.000 1.140 415 M CB 0.420 33.045 32.600 0.042 0.000 1.369 415 M HN 0.316 nan 8.290 nan 0.000 0.423 416 T N -3.582 111.101 114.554 0.215 0.000 2.908 416 T HA 0.626 4.980 4.350 0.006 0.000 0.290 416 T C 0.805 175.641 174.700 0.227 0.000 1.034 416 T CA -0.151 62.086 62.100 0.228 0.000 1.010 416 T CB 1.790 70.822 68.868 0.273 0.000 1.068 416 T HN 0.526 nan 8.240 nan 0.000 0.481 417 G N 1.467 110.400 108.800 0.220 0.000 2.562 417 G HA2 -0.299 3.664 3.960 0.006 0.000 0.241 417 G HA3 -0.299 3.664 3.960 0.006 0.000 0.241 417 G C 0.033 175.010 174.900 0.129 0.000 1.120 417 G CA 0.427 45.652 45.100 0.208 0.000 0.673 417 G HN 1.061 nan 8.290 nan 0.000 0.519 418 F N 3.076 123.015 119.950 -0.017 0.000 2.518 418 F HA 0.536 5.066 4.527 0.006 0.000 0.359 418 F C 0.455 176.224 175.800 -0.051 0.000 1.118 418 F CA 0.850 58.798 58.000 -0.085 0.000 1.287 418 F CB 1.064 40.045 39.000 -0.031 0.000 1.132 418 F HN 0.025 nan 8.300 nan 0.000 0.587 419 T N 4.969 118.865 114.554 -1.096 0.000 2.815 419 T HA 0.439 4.793 4.350 0.006 0.000 0.289 419 T C 0.556 174.394 174.700 -1.436 0.000 1.000 419 T CA -0.197 61.368 62.100 -0.891 0.000 0.958 419 T CB 1.184 69.689 68.868 -0.605 0.000 0.944 419 T HN 0.804 nan 8.240 nan 0.000 0.442 420 G N 1.502 109.622 108.800 -1.133 0.000 3.519 420 G HA2 0.301 4.264 3.960 0.006 0.000 0.269 420 G HA3 0.301 4.264 3.960 0.006 0.000 0.269 420 G C 0.228 174.426 174.900 -1.171 0.000 1.028 420 G CA -0.427 43.935 45.100 -1.230 0.000 0.809 420 G HN 0.768 nan 8.290 nan 0.000 0.521 421 D N -0.609 119.357 120.400 -0.723 0.000 2.699 421 D HA -0.192 4.451 4.640 0.006 0.000 0.239 421 D C -0.543 175.504 176.300 -0.421 0.000 1.136 421 D CA 0.358 54.089 54.000 -0.449 0.000 0.668 421 D CB -1.766 38.821 40.800 -0.355 0.000 1.060 421 D HN 0.170 nan 8.370 nan 0.000 0.429 422 F N 0.335 120.221 119.950 -0.107 0.000 2.396 422 F HA 0.302 4.832 4.527 0.005 0.000 0.343 422 F C 1.899 177.644 175.800 -0.091 0.000 1.104 422 F CA -0.759 57.179 58.000 -0.103 0.000 1.161 422 F CB 0.816 39.788 39.000 -0.046 0.000 1.146 422 F HN -0.115 nan 8.300 nan 0.000 0.522 423 D N 0.244 120.668 120.400 0.040 0.000 2.234 423 D HA -0.035 4.608 4.640 0.006 0.000 0.205 423 D C 0.708 177.095 176.300 0.144 0.000 0.962 423 D CA 0.977 54.998 54.000 0.035 0.000 0.855 423 D CB 0.286 41.063 40.800 -0.039 0.000 0.951 423 D HN 0.451 nan 8.370 nan 0.000 0.500 424 S N -0.994 114.837 115.700 0.219 0.000 2.625 424 S HA 0.583 5.057 4.470 0.006 0.000 0.271 424 S C -1.133 173.568 174.600 0.169 0.000 1.161 424 S CA -0.812 57.533 58.200 0.242 0.000 0.820 424 S CB 2.426 65.800 63.200 0.291 0.000 1.137 424 S HN -0.179 nan 8.310 nan 0.000 0.470 425 V N 1.404 121.411 119.914 0.155 0.000 2.760 425 V HA 0.569 4.693 4.120 0.006 0.000 0.309 425 V C -1.087 175.053 176.094 0.077 0.000 1.077 425 V CA -0.599 61.778 62.300 0.128 0.000 0.910 425 V CB 1.713 33.728 31.823 0.320 0.000 1.008 425 V HN 0.907 nan 8.190 nan 0.000 0.424 426 I N 3.510 124.080 120.570 0.000 0.000 2.410 426 I HA 0.450 4.623 4.170 0.006 0.000 0.286 426 I C -1.172 175.008 176.117 0.106 0.000 1.009 426 I CA -0.321 60.924 61.300 -0.093 0.000 1.111 426 I CB 1.891 39.721 38.000 -0.284 0.000 1.262 426 I HN 0.526 nan 8.210 nan 0.000 0.443 427 D N 4.982 125.457 120.400 0.126 0.000 2.308 427 D HA 0.235 4.879 4.640 0.006 0.000 0.242 427 D C 0.809 177.236 176.300 0.212 0.000 1.059 427 D CA -0.673 53.485 54.000 0.264 0.000 0.830 427 D CB 1.772 42.752 40.800 0.300 0.000 1.161 427 D HN 0.686 nan 8.370 nan 0.000 0.494 428 C N 2.366 121.714 119.300 0.080 0.000 2.456 428 C HA 0.176 4.639 4.460 0.006 0.000 0.279 428 C C 1.136 175.945 174.990 -0.300 0.000 1.427 428 C CA 0.060 58.813 59.018 -0.441 0.000 1.778 428 C CB -1.667 25.254 27.740 -1.364 0.000 1.842 428 C HN 0.872 nan 8.230 nan 0.000 0.531 429 N N 0.532 119.172 118.700 -0.101 0.000 2.863 429 N HA -0.176 4.567 4.740 0.006 0.000 0.245 429 N C 0.051 175.508 175.510 -0.089 0.000 1.001 429 N CA 1.142 54.162 53.050 -0.050 0.000 0.901 429 N CB -1.622 36.871 38.487 0.011 0.000 1.124 429 N HN 0.911 nan 8.380 nan 0.000 0.582 430 T N -2.177 112.286 114.554 -0.151 0.000 2.932 430 T HA 0.794 5.147 4.350 0.006 0.000 0.289 430 T C 0.163 174.849 174.700 -0.022 0.000 1.039 430 T CA -0.273 61.766 62.100 -0.102 0.000 1.024 430 T CB 2.403 71.172 68.868 -0.166 0.000 1.090 430 T HN 0.438 nan 8.240 nan 0.000 0.496 431 C N 0.243 119.556 119.300 0.021 0.000 3.173 431 C HA 0.855 5.318 4.460 0.006 0.000 0.310 431 C C -0.646 174.399 174.990 0.092 0.000 1.306 431 C CA -0.896 58.160 59.018 0.064 0.000 1.426 431 C CB 0.766 28.517 27.740 0.018 0.000 1.800 431 C HN 0.872 nan 8.230 nan 0.000 0.470 432 V N 2.009 121.983 119.914 0.099 0.000 2.407 432 V HA 0.712 4.836 4.120 0.006 0.000 0.278 432 V C 0.550 176.678 176.094 0.057 0.000 1.037 432 V CA 0.518 62.873 62.300 0.091 0.000 0.900 432 V CB 1.222 33.092 31.823 0.078 0.000 0.983 432 V HN 1.147 nan 8.190 nan 0.000 0.459 433 T N 4.073 118.663 114.554 0.060 0.000 2.864 433 T HA 0.577 4.930 4.350 0.006 0.000 0.289 433 T C -1.117 173.628 174.700 0.074 0.000 1.082 433 T CA -0.466 61.668 62.100 0.057 0.000 1.009 433 T CB 2.103 71.005 68.868 0.055 0.000 1.234 433 T HN 0.721 nan 8.240 nan 0.000 0.526 434 Q N 0.689 120.543 119.800 0.089 0.000 2.394 434 Q HA 0.659 5.003 4.340 0.006 0.000 0.273 434 Q C -1.299 174.767 176.000 0.109 0.000 1.089 434 Q CA -0.794 55.081 55.803 0.120 0.000 0.812 434 Q CB 2.482 31.338 28.738 0.197 0.000 1.353 434 Q HN 0.682 nan 8.270 nan 0.000 0.438 435 T N 0.230 114.837 114.554 0.089 0.000 2.906 435 T HA 0.500 4.854 4.350 0.006 0.000 0.295 435 T C -1.461 173.257 174.700 0.031 0.000 1.061 435 T CA -0.602 61.537 62.100 0.065 0.000 1.000 435 T CB 1.853 70.749 68.868 0.046 0.000 1.103 435 T HN 0.342 nan 8.240 nan 0.000 0.486 436 V N 1.601 121.511 119.914 -0.007 0.000 2.495 436 V HA 0.675 4.798 4.120 0.006 0.000 0.298 436 V C -1.501 174.437 176.094 -0.260 0.000 1.031 436 V CA -0.606 61.631 62.300 -0.106 0.000 0.871 436 V CB 1.732 33.494 31.823 -0.102 0.000 0.988 436 V HN 0.964 nan 8.190 nan 0.000 0.432 437 D N 4.851 125.114 120.400 -0.227 0.000 2.492 437 D HA 0.408 5.051 4.640 0.006 0.000 0.248 437 D C -0.789 175.392 176.300 -0.198 0.000 1.101 437 D CA -0.332 53.547 54.000 -0.202 0.000 0.840 437 D CB 1.092 41.870 40.800 -0.037 0.000 1.209 437 D HN 0.371 nan 8.370 nan 0.000 0.524 438 F N 2.545 122.552 119.950 0.096 0.000 2.626 438 F HA 0.146 4.676 4.527 0.005 0.000 0.353 438 F C 1.719 177.544 175.800 0.043 0.000 1.230 438 F CA -0.409 57.629 58.000 0.064 0.000 1.298 438 F CB -0.154 38.798 39.000 -0.079 0.000 1.670 438 F HN 0.310 nan 8.300 nan 0.000 0.633 439 S N -0.397 115.401 115.700 0.162 0.000 2.607 439 S HA 0.020 4.494 4.470 0.006 0.000 0.224 439 S C 0.907 175.556 174.600 0.082 0.000 0.969 439 S CA -0.229 58.030 58.200 0.099 0.000 0.927 439 S CB -0.684 62.554 63.200 0.064 0.000 0.772 439 S HN 0.578 nan 8.310 nan 0.000 0.533 440 L N 2.261 123.549 121.223 0.109 0.000 3.954 440 L HA -0.188 4.156 4.340 0.006 0.000 0.462 440 L C -0.619 176.272 176.870 0.035 0.000 1.195 440 L CA 0.774 55.656 54.840 0.069 0.000 0.739 440 L CB -1.546 40.540 42.059 0.045 0.000 1.599 440 L HN 0.585 nan 8.230 nan 0.000 0.838 441 D N -1.502 118.914 120.400 0.026 0.000 2.945 441 D HA 0.232 4.875 4.640 0.006 0.000 0.340 441 D C -1.601 174.685 176.300 -0.023 0.000 1.240 441 D CA -1.078 52.923 54.000 0.002 0.000 0.749 441 D CB 0.568 41.372 40.800 0.006 0.000 1.217 441 D HN 0.161 nan 8.370 nan 0.000 0.514 442 P HA -0.037 nan 4.420 nan 0.000 0.228 442 P C 0.894 178.202 177.300 0.013 0.000 1.166 442 P CA 0.862 63.953 63.100 -0.016 0.000 0.812 442 P CB 0.852 32.533 31.700 -0.033 0.000 0.857 443 T N -1.829 112.726 114.554 0.003 0.000 2.818 443 T HA 0.370 4.724 4.350 0.006 0.000 0.177 443 T C 0.580 175.398 174.700 0.198 0.000 0.760 443 T CA -0.212 61.940 62.100 0.088 0.000 1.490 443 T CB -0.591 68.299 68.868 0.037 0.000 2.555 443 T HN 0.046 nan 8.240 nan 0.000 0.410 444 F N 0.459 120.539 119.950 0.216 0.000 2.639 444 F HA 0.882 5.412 4.527 0.005 0.000 0.339 444 F C -0.942 174.919 175.800 0.101 0.000 1.071 444 F CA -1.129 56.966 58.000 0.159 0.000 0.994 444 F CB 1.438 40.562 39.000 0.207 0.000 1.341 444 F HN 0.284 nan 8.300 nan 0.000 0.498 445 T N 2.115 116.817 114.554 0.247 0.000 2.881 445 T HA 0.548 4.901 4.350 0.006 0.000 0.290 445 T C -0.799 173.984 174.700 0.140 0.000 1.000 445 T CA -0.380 61.793 62.100 0.123 0.000 0.978 445 T CB 1.297 70.199 68.868 0.057 0.000 0.997 445 T HN 0.540 nan 8.240 nan 0.000 0.443 446 I N 4.056 124.674 120.570 0.079 0.000 2.328 446 I HA 0.316 4.489 4.170 0.006 0.000 0.287 446 I C 0.227 176.341 176.117 -0.005 0.000 1.012 446 I CA -0.646 60.642 61.300 -0.021 0.000 1.195 446 I CB 1.045 38.877 38.000 -0.280 0.000 1.350 446 I HN 0.657 nan 8.210 nan 0.000 0.464 447 E N 4.556 124.770 120.200 0.024 0.000 2.171 447 E HA 0.491 4.845 4.350 0.006 0.000 0.271 447 E C -1.072 175.565 176.600 0.062 0.000 0.916 447 E CA -0.832 55.592 56.400 0.041 0.000 0.774 447 E CB 1.789 31.511 29.700 0.037 0.000 1.128 447 E HN 0.279 nan 8.360 nan 0.000 0.403 448 T N 2.534 117.129 114.554 0.068 0.000 2.799 448 T HA 0.421 4.774 4.350 0.006 0.000 0.286 448 T C -0.218 174.520 174.700 0.063 0.000 0.973 448 T CA -0.485 61.661 62.100 0.078 0.000 1.035 448 T CB 1.122 70.037 68.868 0.079 0.000 0.932 448 T HN 0.653 nan 8.240 nan 0.000 0.469 449 T N -0.395 114.198 114.554 0.064 0.000 2.903 449 T HA 0.590 4.943 4.350 0.006 0.000 0.299 449 T C -0.474 174.265 174.700 0.066 0.000 1.093 449 T CA -0.886 61.249 62.100 0.057 0.000 1.002 449 T CB 1.610 70.506 68.868 0.046 0.000 1.127 449 T HN 0.307 nan 8.240 nan 0.000 0.488 450 T N 2.247 116.838 114.554 0.062 0.000 2.743 450 T HA 0.640 4.994 4.350 0.006 0.000 0.292 450 T C 0.315 175.028 174.700 0.022 0.000 0.972 450 T CA -0.495 61.643 62.100 0.063 0.000 0.967 450 T CB 0.507 69.406 68.868 0.051 0.000 0.926 450 T HN 0.949 nan 8.240 nan 0.000 0.459 451 V N 2.020 121.946 119.914 0.021 0.000 3.156 451 V HA 0.815 4.938 4.120 0.006 0.000 0.311 451 V C -3.082 173.009 176.094 -0.005 0.000 1.208 451 V CA -3.349 58.956 62.300 0.007 0.000 1.063 451 V CB 1.503 33.337 31.823 0.018 0.000 1.098 451 V HN 0.408 nan 8.190 nan 0.000 0.452 452 P HA 0.254 nan 4.420 nan 0.000 0.271 452 P C -0.774 176.518 177.300 -0.013 0.000 1.216 452 P CA -0.113 62.978 63.100 -0.014 0.000 0.771 452 P CB 0.281 31.976 31.700 -0.008 0.000 0.864 453 Q N 2.775 122.561 119.800 -0.024 0.000 2.421 453 Q HA 0.138 4.481 4.340 0.006 0.000 0.255 453 Q C -0.124 175.861 176.000 -0.025 0.000 1.013 453 Q CA -0.386 55.400 55.803 -0.028 0.000 0.895 453 Q CB 0.459 29.169 28.738 -0.047 0.000 1.271 453 Q HN 0.444 nan 8.270 nan 0.000 0.460 454 D N 1.151 121.537 120.400 -0.023 0.000 2.466 454 D HA 0.223 4.866 4.640 0.006 0.000 0.262 454 D C 0.550 176.825 176.300 -0.042 0.000 1.177 454 D CA -0.026 53.961 54.000 -0.021 0.000 1.035 454 D CB 0.859 41.658 40.800 -0.002 0.000 1.105 454 D HN 0.640 nan 8.370 nan 0.000 0.551 455 A N 0.411 123.205 122.820 -0.044 0.000 1.892 455 A HA -0.145 4.178 4.320 0.006 0.000 0.218 455 A C 2.437 179.969 177.584 -0.087 0.000 1.188 455 A CA 2.113 54.110 52.037 -0.067 0.000 0.631 455 A CB -1.122 17.842 19.000 -0.060 0.000 0.822 455 A HN 0.421 nan 8.150 nan 0.000 0.447 456 V N -0.111 119.760 119.914 -0.071 0.000 2.252 456 V HA -0.289 3.834 4.120 0.006 0.000 0.249 456 V C 2.898 178.920 176.094 -0.120 0.000 1.056 456 V CA 2.597 64.837 62.300 -0.100 0.000 1.022 456 V CB -0.982 30.824 31.823 -0.028 0.000 0.641 456 V HN 0.743 nan 8.190 nan 0.000 0.445 457 S N -0.596 115.055 115.700 -0.081 0.000 2.370 457 S HA -0.291 4.183 4.470 0.006 0.000 0.226 457 S C 2.225 176.732 174.600 -0.155 0.000 1.033 457 S CA 2.114 60.250 58.200 -0.108 0.000 1.011 457 S CB -0.387 62.761 63.200 -0.085 0.000 0.852 457 S HN 0.544 nan 8.310 nan 0.000 0.457 458 R N 0.096 120.516 120.500 -0.133 0.000 2.073 458 R HA -0.022 4.322 4.340 0.006 0.000 0.234 458 R C 2.509 178.668 176.300 -0.234 0.000 1.134 458 R CA 1.739 57.750 56.100 -0.147 0.000 0.952 458 R CB -0.577 29.653 30.300 -0.116 0.000 0.850 458 R HN 0.443 nan 8.270 nan 0.000 0.433 459 S N 0.442 116.017 115.700 -0.209 0.000 2.368 459 S HA -0.102 4.372 4.470 0.006 0.000 0.224 459 S C 1.806 176.278 174.600 -0.213 0.000 1.029 459 S CA 0.879 58.947 58.200 -0.219 0.000 0.988 459 S CB -0.045 63.052 63.200 -0.172 0.000 0.838 459 S HN 0.345 nan 8.310 nan 0.000 0.462 460 Q N 1.076 120.756 119.800 -0.200 0.000 2.046 460 Q HA 0.042 4.385 4.340 0.006 0.000 0.200 460 Q C 2.334 178.261 176.000 -0.121 0.000 0.975 460 Q CA 1.139 56.851 55.803 -0.152 0.000 0.836 460 Q CB -0.353 28.305 28.738 -0.134 0.000 0.896 460 Q HN 0.491 nan 8.270 nan 0.000 0.428 461 R N 0.326 120.697 120.500 -0.214 0.000 2.081 461 R HA -0.080 4.263 4.340 0.006 0.000 0.235 461 R C 2.419 178.710 176.300 -0.015 0.000 1.131 461 R CA 1.157 57.098 56.100 -0.264 0.000 0.960 461 R CB -0.262 29.693 30.300 -0.576 0.000 0.856 461 R HN 0.160 nan 8.270 nan 0.000 0.436 462 R N 0.486 120.842 120.500 -0.240 0.000 2.081 462 R HA -0.108 4.235 4.340 0.006 0.000 0.235 462 R C 2.035 178.212 176.300 -0.206 0.000 1.131 462 R CA 1.727 57.553 56.100 -0.456 0.000 0.960 462 R CB -0.542 29.208 30.300 -0.917 0.000 0.856 462 R HN 0.302 nan 8.270 nan 0.000 0.436 463 G N 0.433 109.121 108.800 -0.187 0.000 2.615 463 G HA2 -0.188 3.776 3.960 0.006 0.000 0.213 463 G HA3 -0.188 3.776 3.960 0.006 0.000 0.213 463 G C 1.084 175.972 174.900 -0.021 0.000 1.135 463 G CA -0.033 44.975 45.100 -0.153 0.000 0.772 463 G HN 0.197 nan 8.290 nan 0.000 0.542 464 R N -0.347 120.214 120.500 0.102 0.000 2.236 464 R HA 0.098 4.442 4.340 0.006 0.000 0.208 464 R C 1.219 177.649 176.300 0.216 0.000 1.036 464 R CA 0.240 56.473 56.100 0.223 0.000 1.001 464 R CB -0.672 29.847 30.300 0.366 0.000 0.896 464 R HN 0.341 nan 8.270 nan 0.000 0.464 465 T N -2.167 112.462 114.554 0.125 0.000 2.919 465 T HA 0.474 4.828 4.350 0.006 0.000 0.282 465 T C 0.295 174.990 174.700 -0.010 0.000 1.020 465 T CA 0.137 62.306 62.100 0.115 0.000 0.994 465 T CB 1.229 70.187 68.868 0.150 0.000 1.180 465 T HN 0.376 nan 8.240 nan 0.000 0.566 466 G N 2.098 110.901 108.800 0.006 0.000 2.273 466 G HA2 -0.219 3.745 3.960 0.006 0.000 0.280 466 G HA3 -0.219 3.745 3.960 0.006 0.000 0.280 466 G C -0.069 174.821 174.900 -0.015 0.000 1.047 466 G CA 0.277 45.366 45.100 -0.018 0.000 0.869 466 G HN 0.760 nan 8.290 nan 0.000 0.502 467 R N -0.258 120.233 120.500 -0.016 0.000 2.346 467 R HA 0.506 4.849 4.340 0.006 0.000 0.309 467 R C 1.302 177.590 176.300 -0.020 0.000 1.119 467 R CA 0.070 56.157 56.100 -0.022 0.000 1.112 467 R CB 0.858 31.114 30.300 -0.072 0.000 1.132 467 R HN 1.185 nan 8.270 nan 0.000 0.538 468 G N 2.599 111.412 108.800 0.021 0.000 2.141 468 G HA2 -0.312 3.652 3.960 0.006 0.000 0.242 468 G HA3 -0.312 3.652 3.960 0.006 0.000 0.242 468 G C -0.076 174.835 174.900 0.019 0.000 0.982 468 G CA 0.316 45.426 45.100 0.017 0.000 0.662 468 G HN 0.650 nan 8.290 nan 0.000 0.527 469 R N -1.706 118.811 120.500 0.029 0.000 2.828 469 R HA 0.516 4.859 4.340 0.006 0.000 0.280 469 R C 0.314 176.642 176.300 0.045 0.000 1.020 469 R CA -0.698 55.420 56.100 0.029 0.000 0.855 469 R CB 0.012 30.319 30.300 0.011 0.000 1.278 469 R HN 0.676 nan 8.270 nan 0.000 0.495 470 M N 0.787 120.416 119.600 0.048 0.000 2.252 470 M HA 0.561 5.044 4.480 0.006 0.000 0.333 470 M C 0.016 176.353 176.300 0.062 0.000 1.111 470 M CA 0.637 55.974 55.300 0.062 0.000 1.140 470 M CB 0.543 33.177 32.600 0.057 0.000 1.538 470 M HN 0.768 nan 8.290 nan 0.000 0.448 471 G N 2.283 111.129 108.800 0.077 0.000 2.695 471 G HA2 0.723 4.686 3.960 0.006 0.000 0.290 471 G HA3 0.723 4.686 3.960 0.006 0.000 0.290 471 G C -1.559 173.410 174.900 0.114 0.000 1.410 471 G CA -1.075 44.078 45.100 0.089 0.000 0.844 471 G HN 0.782 nan 8.290 nan 0.000 0.478 472 I N 0.034 120.687 120.570 0.138 0.000 2.530 472 I HA 0.414 4.587 4.170 0.006 0.000 0.297 472 I C -1.420 174.831 176.117 0.224 0.000 1.011 472 I CA -0.975 60.418 61.300 0.155 0.000 1.107 472 I CB 2.361 40.429 38.000 0.113 0.000 1.285 472 I HN 0.505 nan 8.210 nan 0.000 0.436 473 Y N 5.754 126.113 120.300 0.099 0.000 2.326 473 Y HA 0.529 5.083 4.550 0.005 0.000 0.329 473 Y C -0.908 175.099 175.900 0.177 0.000 0.973 473 Y CA -0.827 57.350 58.100 0.129 0.000 1.162 473 Y CB 0.931 39.466 38.460 0.126 0.000 1.147 473 Y HN 0.457 nan 8.280 nan 0.000 0.456 474 R N 6.330 126.639 120.500 -0.318 0.000 2.460 474 R HA 0.611 4.955 4.340 0.006 0.000 0.303 474 R C -1.429 174.593 176.300 -0.464 0.000 0.968 474 R CA -0.735 55.152 56.100 -0.355 0.000 0.889 474 R CB 1.481 31.626 30.300 -0.258 0.000 1.123 474 R HN 0.615 nan 8.270 nan 0.000 0.455 475 F N -1.477 118.229 119.950 -0.407 0.000 2.620 475 F HA 0.535 5.066 4.527 0.005 0.000 0.320 475 F C 0.200 175.959 175.800 -0.069 0.000 1.069 475 F CA -1.228 56.609 58.000 -0.272 0.000 0.953 475 F CB 0.414 39.258 39.000 -0.259 0.000 1.322 475 F HN 0.096 nan 8.300 nan 0.000 0.479 476 V N -0.440 119.580 119.914 0.177 0.000 2.436 476 V HA 0.133 4.257 4.120 0.006 0.000 0.240 476 V C 0.452 176.664 176.094 0.197 0.000 1.040 476 V CA 1.312 63.685 62.300 0.121 0.000 1.052 476 V CB 0.031 31.914 31.823 0.101 0.000 0.707 476 V HN 0.893 nan 8.190 nan 0.000 0.469 477 T N 2.492 117.215 114.554 0.282 0.000 2.841 477 T HA 0.476 4.830 4.350 0.006 0.000 0.283 477 T C -2.589 172.267 174.700 0.260 0.000 1.000 477 T CA -0.934 61.310 62.100 0.240 0.000 0.977 477 T CB 2.517 71.446 68.868 0.103 0.000 0.979 477 T HN 0.175 nan 8.240 nan 0.000 0.446 478 P HA 0.500 nan 4.420 nan 0.000 0.282 478 P C 0.557 177.818 177.300 -0.065 0.000 1.287 478 P CA 0.007 63.081 63.100 -0.043 0.000 0.792 478 P CB 0.262 32.014 31.700 0.087 0.000 1.163 479 G N 0.190 108.921 108.800 -0.115 0.000 2.726 479 G HA2 -0.039 3.924 3.960 0.006 0.000 0.261 479 G HA3 -0.039 3.924 3.960 0.006 0.000 0.261 479 G C -0.903 173.960 174.900 -0.061 0.000 1.352 479 G CA 0.663 45.720 45.100 -0.073 0.000 0.906 479 G HN 0.931 nan 8.290 nan 0.000 0.566 480 E N -2.384 117.790 120.200 -0.044 0.000 2.421 480 E HA 0.552 4.905 4.350 0.006 0.000 0.278 480 E C -0.244 176.341 176.600 -0.026 0.000 1.141 480 E CA -0.728 55.651 56.400 -0.035 0.000 0.880 480 E CB 0.088 29.759 29.700 -0.049 0.000 1.381 480 E HN 1.067 nan 8.360 nan 0.000 0.436 481 R N -0.413 120.076 120.500 -0.018 0.000 2.500 481 R HA 0.694 5.038 4.340 0.006 0.000 0.277 481 R C -2.385 173.908 176.300 -0.012 0.000 1.026 481 R CA -1.955 54.139 56.100 -0.011 0.000 1.058 481 R CB -0.006 30.293 30.300 -0.001 0.000 1.078 481 R HN 0.210 nan 8.270 nan 0.000 0.509 482 P HA -0.007 nan 4.420 nan 0.000 0.270 482 P C -0.502 176.800 177.300 0.003 0.000 1.223 482 P CA -0.084 63.011 63.100 -0.008 0.000 0.785 482 P CB 0.981 32.677 31.700 -0.007 0.000 0.923 483 S N -0.178 115.525 115.700 0.005 0.000 2.786 483 S HA 0.732 5.205 4.470 0.006 0.000 0.302 483 S C 1.006 175.627 174.600 0.035 0.000 1.080 483 S CA 0.039 58.256 58.200 0.027 0.000 0.925 483 S CB 0.707 63.922 63.200 0.025 0.000 1.325 483 S HN 0.765 nan 8.310 nan 0.000 0.576 484 G N -0.037 108.803 108.800 0.065 0.000 2.254 484 G HA2 -0.187 3.776 3.960 0.006 0.000 0.225 484 G HA3 -0.187 3.776 3.960 0.006 0.000 0.225 484 G C -0.228 174.721 174.900 0.082 0.000 1.003 484 G CA 0.305 45.445 45.100 0.067 0.000 0.622 484 G HN 0.816 nan 8.290 nan 0.000 0.507 485 M N 0.604 120.251 119.600 0.077 0.000 2.457 485 M HA 0.678 5.162 4.480 0.006 0.000 0.300 485 M C -1.056 175.302 176.300 0.097 0.000 1.141 485 M CA -1.208 54.100 55.300 0.013 0.000 0.901 485 M CB 1.728 34.300 32.600 -0.047 0.000 1.687 485 M HN 0.358 nan 8.290 nan 0.000 0.449 486 F N 0.224 120.195 119.950 0.036 0.000 2.561 486 F HA 0.697 5.227 4.527 0.006 0.000 0.321 486 F C -0.582 175.238 175.800 0.033 0.000 1.065 486 F CA -1.219 56.798 58.000 0.029 0.000 0.934 486 F CB 0.577 39.587 39.000 0.017 0.000 1.215 486 F HN 0.464 nan 8.300 nan 0.000 0.471 487 D N 0.778 121.326 120.400 0.246 0.000 2.399 487 D HA 0.085 4.728 4.640 0.006 0.000 0.241 487 D C 1.323 177.763 176.300 0.232 0.000 1.133 487 D CA 0.450 54.552 54.000 0.169 0.000 0.890 487 D CB 1.692 42.583 40.800 0.151 0.000 1.201 487 D HN 0.711 nan 8.370 nan 0.000 0.432 488 S N 1.502 117.329 115.700 0.212 0.000 2.440 488 S HA -0.210 4.263 4.470 0.006 0.000 0.240 488 S C 1.856 176.661 174.600 0.341 0.000 1.014 488 S CA 1.757 60.175 58.200 0.365 0.000 0.980 488 S CB -0.454 63.126 63.200 0.633 0.000 0.775 488 S HN 0.547 nan 8.310 nan 0.000 0.499 489 S N 0.300 116.134 115.700 0.225 0.000 2.419 489 S HA -0.034 4.439 4.470 0.006 0.000 0.233 489 S C 1.723 176.370 174.600 0.078 0.000 1.016 489 S CA 1.102 59.372 58.200 0.117 0.000 0.974 489 S CB -0.697 62.596 63.200 0.156 0.000 0.786 489 S HN 0.377 nan 8.310 nan 0.000 0.492 490 V N 2.235 122.222 119.914 0.120 0.000 2.358 490 V HA -0.100 4.023 4.120 0.006 0.000 0.246 490 V C 2.547 178.604 176.094 -0.061 0.000 1.047 490 V CA 1.693 64.001 62.300 0.013 0.000 1.035 490 V CB -0.843 30.987 31.823 0.011 0.000 0.658 490 V HN 0.486 nan 8.190 nan 0.000 0.452 491 L N -0.442 120.802 121.223 0.035 0.000 2.012 491 L HA -0.261 4.083 4.340 0.006 0.000 0.210 491 L C 2.749 179.483 176.870 -0.227 0.000 1.073 491 L CA 1.858 56.690 54.840 -0.013 0.000 0.748 491 L CB -0.963 41.239 42.059 0.238 0.000 0.891 491 L HN 0.509 nan 8.230 nan 0.000 0.431 492 C N 0.442 119.347 119.300 -0.658 0.000 2.401 492 C HA -0.226 4.238 4.460 0.006 0.000 0.276 492 C C 2.810 177.675 174.990 -0.209 0.000 1.233 492 C CA 1.593 60.071 59.018 -0.900 0.000 1.753 492 C CB -0.711 26.145 27.740 -1.472 0.000 2.029 492 C HN 0.612 nan 8.230 nan 0.000 0.478 493 E N -0.754 119.382 120.200 -0.106 0.000 2.110 493 E HA -0.212 4.141 4.350 0.006 0.000 0.193 493 E C 2.190 178.633 176.600 -0.261 0.000 0.988 493 E CA 1.846 58.110 56.400 -0.228 0.000 0.804 493 E CB -0.177 29.314 29.700 -0.348 0.000 0.745 493 E HN 0.811 nan 8.360 nan 0.000 0.458 494 C N 0.116 119.244 119.300 -0.287 0.000 2.453 494 C HA -0.117 4.347 4.460 0.006 0.000 0.277 494 C C 2.370 177.100 174.990 -0.434 0.000 1.262 494 C CA 0.495 59.307 59.018 -0.344 0.000 1.718 494 C CB -1.252 26.235 27.740 -0.421 0.000 2.031 494 C HN 0.527 nan 8.230 nan 0.000 0.480 495 Y N 0.952 120.972 120.300 -0.468 0.000 2.145 495 Y HA -0.194 4.360 4.550 0.005 0.000 0.286 495 Y C 2.470 177.833 175.900 -0.895 0.000 1.145 495 Y CA 2.033 59.686 58.100 -0.745 0.000 1.148 495 Y CB -0.679 37.092 38.460 -1.149 0.000 0.981 495 Y HN 0.383 nan 8.280 nan 0.000 0.507 496 D N -0.078 119.898 120.400 -0.708 0.000 2.123 496 D HA -0.202 4.441 4.640 0.006 0.000 0.196 496 D C 2.175 178.408 176.300 -0.113 0.000 0.992 496 D CA 1.391 55.243 54.000 -0.246 0.000 0.833 496 D CB 0.012 40.921 40.800 0.182 0.000 0.954 496 D HN 0.362 nan 8.370 nan 0.000 0.455 497 A N 0.504 123.260 122.820 -0.107 0.000 1.929 497 A HA 0.041 4.365 4.320 0.006 0.000 0.216 497 A C 2.402 179.965 177.584 -0.036 0.000 1.176 497 A CA 1.841 53.886 52.037 0.014 0.000 0.628 497 A CB -1.000 18.006 19.000 0.011 0.000 0.816 497 A HN 0.355 nan 8.150 nan 0.000 0.444 498 G N -0.839 107.925 108.800 -0.059 0.000 2.440 498 G HA2 -0.270 3.693 3.960 0.006 0.000 0.218 498 G HA3 -0.270 3.693 3.960 0.006 0.000 0.218 498 G C 1.554 176.416 174.900 -0.063 0.000 1.154 498 G CA 1.407 46.506 45.100 -0.002 0.000 0.767 498 G HN 0.517 nan 8.290 nan 0.000 0.552 499 C N 0.431 119.617 119.300 -0.191 0.000 2.475 499 C HA 0.383 4.846 4.460 0.006 0.000 0.279 499 C C 3.439 178.361 174.990 -0.114 0.000 1.322 499 C CA 0.760 59.626 59.018 -0.254 0.000 1.734 499 C CB -0.584 26.715 27.740 -0.735 0.000 2.005 499 C HN 0.549 nan 8.230 nan 0.000 0.495 500 A N -1.554 121.212 122.820 -0.089 0.000 1.984 500 A HA 0.051 4.374 4.320 0.006 0.000 0.214 500 A C 1.621 178.935 177.584 -0.450 0.000 1.173 500 A CA 0.752 52.690 52.037 -0.165 0.000 0.673 500 A CB -0.392 18.489 19.000 -0.197 0.000 0.830 500 A HN 0.749 nan 8.150 nan 0.000 0.453 501 W N -3.114 118.004 121.300 -0.305 0.000 3.063 501 W HA 0.263 4.926 4.660 0.005 0.000 0.246 501 W C 0.755 176.997 176.519 -0.462 0.000 1.145 501 W CA 0.019 57.060 57.345 -0.506 0.000 1.510 501 W CB 0.275 29.165 29.460 -0.951 0.000 0.904 501 W HN 0.269 nan 8.180 nan 0.000 0.679 502 Y N 0.952 121.365 120.300 0.188 0.000 2.607 502 Y HA 0.258 4.811 4.550 0.006 0.000 0.266 502 Y C 0.153 176.073 175.900 0.033 0.000 1.178 502 Y CA -1.126 57.026 58.100 0.087 0.000 1.226 502 Y CB -1.011 37.473 38.460 0.040 0.000 1.144 502 Y HN -0.063 nan 8.280 nan 0.000 0.528 503 E N 0.627 120.900 120.200 0.121 0.000 2.238 503 E HA -0.218 4.135 4.350 0.006 0.000 0.219 503 E C -1.006 175.633 176.600 0.065 0.000 1.275 503 E CA 0.392 56.836 56.400 0.073 0.000 0.714 503 E CB -1.501 28.239 29.700 0.068 0.000 1.154 503 E HN 0.447 nan 8.360 nan 0.000 0.363 504 L N 0.581 121.840 121.223 0.059 0.000 2.322 504 L HA 0.422 4.766 4.340 0.006 0.000 0.281 504 L C 0.971 177.852 176.870 0.018 0.000 1.014 504 L CA -0.881 53.981 54.840 0.037 0.000 0.815 504 L CB 1.566 43.645 42.059 0.034 0.000 1.247 504 L HN 0.098 nan 8.230 nan 0.000 0.421 505 T N -0.837 113.737 114.554 0.032 0.000 2.899 505 T HA 0.232 4.586 4.350 0.006 0.000 0.295 505 T C -1.938 172.808 174.700 0.077 0.000 1.033 505 T CA -1.623 60.505 62.100 0.047 0.000 1.084 505 T CB 1.378 70.279 68.868 0.055 0.000 0.979 505 T HN 0.309 nan 8.240 nan 0.000 0.532 506 P HA -0.165 nan 4.420 nan 0.000 0.216 506 P C 1.726 179.180 177.300 0.258 0.000 1.154 506 P CA 1.872 65.121 63.100 0.248 0.000 0.865 506 P CB -0.285 31.519 31.700 0.174 0.000 0.789 507 A N -0.483 122.428 122.820 0.153 0.000 1.908 507 A HA -0.275 4.049 4.320 0.006 0.000 0.218 507 A C 2.313 179.960 177.584 0.105 0.000 1.181 507 A CA 1.987 54.100 52.037 0.127 0.000 0.627 507 A CB -1.331 17.721 19.000 0.087 0.000 0.818 507 A HN 0.198 nan 8.150 nan 0.000 0.445 508 E N -1.070 119.175 120.200 0.075 0.000 2.072 508 E HA -0.133 4.221 4.350 0.006 0.000 0.191 508 E C 1.984 178.594 176.600 0.017 0.000 0.985 508 E CA 1.493 57.917 56.400 0.041 0.000 0.801 508 E CB -0.095 29.620 29.700 0.027 0.000 0.750 508 E HN 0.571 nan 8.360 nan 0.000 0.452 509 T N -0.100 114.455 114.554 0.001 0.000 2.788 509 T HA -0.116 4.237 4.350 0.006 0.000 0.268 509 T C 1.993 176.625 174.700 -0.114 0.000 1.044 509 T CA 1.260 63.277 62.100 -0.137 0.000 1.139 509 T CB -0.165 68.492 68.868 -0.353 0.000 0.867 509 T HN 0.069 nan 8.240 nan 0.000 0.454 510 S N 0.789 116.538 115.700 0.081 0.000 2.368 510 S HA -0.081 4.392 4.470 0.006 0.000 0.225 510 S C 2.284 176.939 174.600 0.091 0.000 1.030 510 S CA 0.776 59.072 58.200 0.160 0.000 0.999 510 S CB -0.437 62.910 63.200 0.246 0.000 0.844 510 S HN 0.288 nan 8.310 nan 0.000 0.459 511 V N 2.021 121.976 119.914 0.068 0.000 2.490 511 V HA -0.180 3.943 4.120 0.006 0.000 0.250 511 V C 2.355 178.476 176.094 0.044 0.000 1.061 511 V CA 1.631 63.964 62.300 0.055 0.000 1.064 511 V CB -0.634 31.214 31.823 0.041 0.000 0.670 511 V HN 0.406 nan 8.190 nan 0.000 0.461 512 R N -0.407 120.103 120.500 0.017 0.000 2.075 512 R HA 0.069 4.412 4.340 0.006 0.000 0.226 512 R C 2.267 178.588 176.300 0.035 0.000 1.114 512 R CA 0.976 57.085 56.100 0.014 0.000 0.972 512 R CB -0.332 29.953 30.300 -0.026 0.000 0.869 512 R HN 0.383 nan 8.270 nan 0.000 0.437 513 L N 0.401 121.622 121.223 -0.003 0.000 2.141 513 L HA -0.102 4.242 4.340 0.006 0.000 0.209 513 L C 2.610 179.564 176.870 0.140 0.000 1.094 513 L CA 0.891 55.748 54.840 0.027 0.000 0.763 513 L CB -0.280 41.758 42.059 -0.035 0.000 0.908 513 L HN 0.052 nan 8.230 nan 0.000 0.437 514 R N 0.764 121.336 120.500 0.119 0.000 2.081 514 R HA -0.108 4.235 4.340 0.006 0.000 0.235 514 R C 2.270 178.647 176.300 0.128 0.000 1.131 514 R CA 1.667 57.843 56.100 0.127 0.000 0.960 514 R CB -0.677 29.685 30.300 0.104 0.000 0.856 514 R HN 0.305 nan 8.270 nan 0.000 0.436 515 A N -0.762 122.128 122.820 0.117 0.000 1.933 515 A HA -0.202 4.122 4.320 0.006 0.000 0.218 515 A C 2.131 179.794 177.584 0.132 0.000 1.175 515 A CA 1.547 53.647 52.037 0.105 0.000 0.628 515 A CB -0.906 18.147 19.000 0.088 0.000 0.814 515 A HN 0.545 nan 8.150 nan 0.000 0.444 516 Y N 0.017 120.342 120.300 0.041 0.000 2.089 516 Y HA -0.148 4.405 4.550 0.006 0.000 0.282 516 Y C 1.909 177.853 175.900 0.073 0.000 1.139 516 Y CA 1.831 59.959 58.100 0.047 0.000 1.123 516 Y CB -0.413 38.066 38.460 0.031 0.000 0.980 516 Y HN 0.184 nan 8.280 nan 0.000 0.493 517 L N 0.841 122.285 121.223 0.368 0.000 2.261 517 L HA -0.223 4.121 4.340 0.006 0.000 0.216 517 L C 1.581 178.513 176.870 0.103 0.000 1.114 517 L CA 1.733 56.720 54.840 0.246 0.000 0.777 517 L CB -1.119 41.075 42.059 0.225 0.000 0.910 517 L HN 0.360 nan 8.230 nan 0.000 0.440 518 N N -2.092 116.658 118.700 0.083 0.000 2.336 518 N HA 0.007 4.750 4.740 0.006 0.000 0.189 518 N C -0.143 175.382 175.510 0.026 0.000 1.113 518 N CA -0.023 53.058 53.050 0.052 0.000 0.858 518 N CB 0.346 38.869 38.487 0.060 0.000 0.970 518 N HN 0.180 nan 8.380 nan 0.000 0.471 519 T N 2.524 117.073 114.554 -0.008 0.000 2.744 519 T HA 0.286 4.639 4.350 0.006 0.000 0.291 519 T C -2.425 172.260 174.700 -0.025 0.000 0.957 519 T CA -1.276 60.810 62.100 -0.024 0.000 1.002 519 T CB 1.671 70.500 68.868 -0.065 0.000 0.919 519 T HN -0.068 nan 8.240 nan 0.000 0.468 520 P HA 0.358 nan 4.420 nan 0.000 0.269 520 P C 1.018 178.369 177.300 0.086 0.000 1.209 520 P CA 0.424 63.544 63.100 0.033 0.000 0.776 520 P CB 0.468 32.189 31.700 0.035 0.000 0.876 521 G N 0.555 109.364 108.800 0.016 0.000 2.176 521 G HA2 -0.179 3.785 3.960 0.006 0.000 0.232 521 G HA3 -0.179 3.785 3.960 0.006 0.000 0.232 521 G C -0.155 174.796 174.900 0.085 0.000 0.986 521 G CA -0.365 44.726 45.100 -0.014 0.000 0.643 521 G HN 0.433 nan 8.290 nan 0.000 0.522 522 L N 0.192 121.426 121.223 0.018 0.000 2.298 522 L HA 0.591 4.935 4.340 0.006 0.000 0.268 522 L C -2.022 174.881 176.870 0.057 0.000 1.010 522 L CA -2.571 52.252 54.840 -0.030 0.000 0.812 522 L CB 1.468 43.314 42.059 -0.354 0.000 1.331 522 L HN -0.173 nan 8.230 nan 0.000 0.450 523 P HA 0.054 nan 4.420 nan 0.000 0.271 523 P C -0.914 176.595 177.300 0.349 0.000 1.216 523 P CA -0.171 63.123 63.100 0.324 0.000 0.771 523 P CB 0.756 32.760 31.700 0.507 0.000 0.864 524 V N 1.611 121.588 119.914 0.104 0.000 2.973 524 V HA 0.784 4.907 4.120 0.006 0.000 0.314 524 V C -0.266 175.558 176.094 -0.451 0.000 1.066 524 V CA -0.688 61.573 62.300 -0.065 0.000 1.021 524 V CB 1.558 33.346 31.823 -0.058 0.000 1.076 524 V HN 0.820 nan 8.190 nan 0.000 0.462 525 C N 2.080 121.104 119.300 -0.459 0.000 3.284 525 C HA 0.522 4.985 4.460 0.006 0.000 0.338 525 C C -0.424 174.369 174.990 -0.329 0.000 1.237 525 C CA -0.376 58.248 59.018 -0.656 0.000 1.276 525 C CB 1.433 28.365 27.740 -1.347 0.000 1.601 525 C HN 1.139 nan 8.230 nan 0.000 0.494 526 Q N 2.358 121.962 119.800 -0.326 0.000 2.283 526 Q HA 0.130 4.473 4.340 0.006 0.000 0.301 526 Q C -0.102 175.713 176.000 -0.308 0.000 1.063 526 Q CA 1.109 56.697 55.803 -0.359 0.000 0.952 526 Q CB 0.390 28.735 28.738 -0.655 0.000 1.166 526 Q HN 0.622 nan 8.270 nan 0.000 0.381 527 D N 2.397 122.727 120.400 -0.116 0.000 2.455 527 D HA -0.021 4.623 4.640 0.006 0.000 0.234 527 D C -0.430 176.007 176.300 0.228 0.000 1.224 527 D CA 0.345 54.380 54.000 0.057 0.000 0.999 527 D CB -0.087 40.761 40.800 0.080 0.000 1.072 527 D HN 0.610 nan 8.370 nan 0.000 0.514 528 H N 2.938 122.136 119.070 0.213 0.000 2.486 528 H HA 0.163 4.723 4.556 0.005 0.000 0.284 528 H C 1.693 177.234 175.328 0.354 0.000 1.103 528 H CA -0.378 55.816 56.048 0.243 0.000 1.089 528 H CB 0.925 30.875 29.762 0.314 0.000 1.603 528 H HN 0.275 nan 8.280 nan 0.000 0.557 529 L N 0.387 121.871 121.223 0.434 0.000 1.971 529 L HA -0.220 4.123 4.340 0.006 0.000 0.215 529 L C 2.399 179.430 176.870 0.268 0.000 1.072 529 L CA 1.313 56.409 54.840 0.427 0.000 0.758 529 L CB -0.297 41.963 42.059 0.335 0.000 0.889 529 L HN 0.394 nan 8.230 nan 0.000 0.433 530 E N -0.057 120.255 120.200 0.187 0.000 2.065 530 E HA -0.281 4.072 4.350 0.006 0.000 0.201 530 E C 1.972 178.586 176.600 0.023 0.000 1.016 530 E CA 1.783 58.239 56.400 0.095 0.000 0.818 530 E CB -0.486 29.262 29.700 0.080 0.000 0.749 530 E HN 0.384 nan 8.360 nan 0.000 0.453 531 F N 0.061 119.938 119.950 -0.122 0.000 2.026 531 F HA -0.230 4.301 4.527 0.006 0.000 0.296 531 F C 2.232 177.866 175.800 -0.276 0.000 1.133 531 F CA 1.870 59.690 58.000 -0.300 0.000 1.188 531 F CB -0.932 37.735 39.000 -0.555 0.000 0.968 531 F HN 0.040 nan 8.300 nan 0.000 0.476 532 W N 0.953 122.073 121.300 -0.299 0.000 2.342 532 W HA -0.196 4.468 4.660 0.006 0.000 0.297 532 W C 2.675 178.795 176.519 -0.665 0.000 1.213 532 W CA 1.435 58.502 57.345 -0.463 0.000 1.251 532 W CB -0.604 28.783 29.460 -0.121 0.000 1.136 532 W HN 0.235 nan 8.180 nan 0.000 0.526 533 E N 0.717 120.614 120.200 -0.505 0.000 2.058 533 E HA -0.260 4.094 4.350 0.006 0.000 0.194 533 E C 2.251 178.761 176.600 -0.151 0.000 0.997 533 E CA 2.254 58.397 56.400 -0.428 0.000 0.801 533 E CB -0.332 29.299 29.700 -0.114 0.000 0.746 533 E HN 0.207 nan 8.360 nan 0.000 0.450 534 S N -0.161 115.447 115.700 -0.154 0.000 2.399 534 S HA -0.117 4.357 4.470 0.006 0.000 0.231 534 S C 2.078 176.651 174.600 -0.044 0.000 1.022 534 S CA 1.123 59.282 58.200 -0.067 0.000 0.983 534 S CB -0.419 62.711 63.200 -0.116 0.000 0.803 534 S HN 0.167 nan 8.310 nan 0.000 0.480 535 V N 1.002 120.764 119.914 -0.254 0.000 2.237 535 V HA -0.097 4.027 4.120 0.006 0.000 0.245 535 V C 2.253 178.334 176.094 -0.023 0.000 1.046 535 V CA 1.970 64.157 62.300 -0.189 0.000 1.007 535 V CB -1.018 30.594 31.823 -0.352 0.000 0.638 535 V HN 0.466 nan 8.190 nan 0.000 0.445 536 F N 0.640 120.568 119.950 -0.036 0.000 2.216 536 F HA -0.147 4.383 4.527 0.005 0.000 0.300 536 F C 2.564 178.355 175.800 -0.016 0.000 1.085 536 F CA 1.703 59.693 58.000 -0.018 0.000 1.326 536 F CB -1.085 37.877 39.000 -0.063 0.000 1.027 536 F HN 0.095 nan 8.300 nan 0.000 0.497 537 T N -0.825 113.820 114.554 0.152 0.000 2.849 537 T HA -0.153 4.200 4.350 0.006 0.000 0.270 537 T C 2.289 177.014 174.700 0.041 0.000 1.066 537 T CA 1.332 63.492 62.100 0.100 0.000 1.130 537 T CB -0.777 68.147 68.868 0.093 0.000 0.864 537 T HN 0.467 nan 8.240 nan 0.000 0.481 538 G N 1.045 109.873 108.800 0.048 0.000 2.494 538 G HA2 0.110 4.074 3.960 0.006 0.000 0.216 538 G HA3 0.110 4.074 3.960 0.006 0.000 0.216 538 G C 0.582 175.422 174.900 -0.101 0.000 1.140 538 G CA -0.176 44.846 45.100 -0.130 0.000 0.801 538 G HN 0.465 nan 8.290 nan 0.000 0.536 539 L N 3.267 124.397 121.223 -0.154 0.000 2.415 539 L HA 0.267 4.610 4.340 0.006 0.000 0.269 539 L C 0.577 177.339 176.870 -0.181 0.000 1.244 539 L CA -0.419 54.084 54.840 -0.563 0.000 1.113 539 L CB -0.613 41.032 42.059 -0.690 0.000 1.352 539 L HN 0.101 nan 8.230 nan 0.000 0.433 540 T N -2.953 111.660 114.554 0.099 0.000 2.950 540 T HA 0.409 4.763 4.350 0.006 0.000 0.288 540 T C 0.198 175.221 174.700 0.537 0.000 1.035 540 T CA -0.677 61.612 62.100 0.315 0.000 1.028 540 T CB 1.379 70.389 68.868 0.237 0.000 1.109 540 T HN 0.546 nan 8.240 nan 0.000 0.514 541 H N -1.137 118.081 119.070 0.247 0.000 2.756 541 H HA -0.114 4.446 4.556 0.007 0.000 0.315 541 H C 0.018 175.470 175.328 0.207 0.000 1.210 541 H CA 0.386 56.547 56.048 0.188 0.000 1.150 541 H CB -1.785 28.056 29.762 0.131 0.000 1.463 541 H HN 0.798 nan 8.280 nan 0.000 0.427 542 I N 0.206 120.972 120.570 0.327 0.000 2.779 542 I HA 0.026 4.200 4.170 0.006 0.000 0.285 542 I C 0.741 176.879 176.117 0.035 0.000 1.134 542 I CA -0.209 61.212 61.300 0.201 0.000 1.398 542 I CB 0.554 38.630 38.000 0.126 0.000 1.404 542 I HN 0.265 nan 8.210 nan 0.000 0.587 543 D N 5.495 125.874 120.400 -0.036 0.000 2.339 543 D HA 0.165 4.808 4.640 0.006 0.000 0.256 543 D C 0.762 177.005 176.300 -0.094 0.000 1.214 543 D CA 0.256 54.165 54.000 -0.152 0.000 0.877 543 D CB 1.635 42.157 40.800 -0.464 0.000 1.111 543 D HN 0.617 nan 8.370 nan 0.000 0.478 544 A N 4.292 127.070 122.820 -0.070 0.000 1.940 544 A HA -0.263 4.061 4.320 0.006 0.000 0.219 544 A C 1.953 179.538 177.584 0.002 0.000 1.176 544 A CA 1.875 53.896 52.037 -0.027 0.000 0.631 544 A CB -0.831 18.157 19.000 -0.021 0.000 0.814 544 A HN 0.833 nan 8.150 nan 0.000 0.446 545 H N -1.258 117.735 119.070 -0.128 0.000 2.387 545 H HA -0.066 4.493 4.556 0.006 0.000 0.299 545 H C 1.626 177.011 175.328 0.095 0.000 1.090 545 H CA 1.907 57.913 56.048 -0.071 0.000 1.332 545 H CB -0.363 29.304 29.762 -0.158 0.000 1.386 545 H HN 0.576 nan 8.280 nan 0.000 0.516 546 F N -0.790 119.107 119.950 -0.089 0.000 2.163 546 F HA -0.125 4.406 4.527 0.007 0.000 0.297 546 F C 2.596 178.317 175.800 -0.131 0.000 1.094 546 F CA 0.211 58.138 58.000 -0.122 0.000 1.290 546 F CB -0.072 38.900 39.000 -0.047 0.000 1.017 546 F HN 0.158 nan 8.300 nan 0.000 0.483 547 L N -0.435 120.833 121.223 0.075 0.000 1.989 547 L HA -0.280 4.063 4.340 0.006 0.000 0.211 547 L C 2.743 179.556 176.870 -0.097 0.000 1.071 547 L CA 1.575 56.392 54.840 -0.039 0.000 0.749 547 L CB -0.515 41.504 42.059 -0.067 0.000 0.890 547 L HN 0.133 nan 8.230 nan 0.000 0.431 548 S N -0.760 114.885 115.700 -0.091 0.000 2.374 548 S HA -0.296 4.178 4.470 0.006 0.000 0.227 548 S C 1.849 176.387 174.600 -0.103 0.000 1.037 548 S CA 1.797 59.929 58.200 -0.112 0.000 1.024 548 S CB -0.127 63.034 63.200 -0.064 0.000 0.861 548 S HN 0.512 nan 8.310 nan 0.000 0.456 549 Q N -0.373 119.364 119.800 -0.105 0.000 2.119 549 Q HA -0.093 4.251 4.340 0.006 0.000 0.201 549 Q C 2.428 178.392 176.000 -0.059 0.000 0.972 549 Q CA 1.837 57.587 55.803 -0.088 0.000 0.847 549 Q CB -0.348 28.322 28.738 -0.112 0.000 0.903 549 Q HN 0.866 nan 8.270 nan 0.000 0.433 550 T N -1.490 113.028 114.554 -0.060 0.000 2.951 550 T HA -0.022 4.332 4.350 0.006 0.000 0.268 550 T C 1.570 176.258 174.700 -0.020 0.000 1.073 550 T CA 0.603 62.673 62.100 -0.050 0.000 1.134 550 T CB 0.047 68.886 68.868 -0.048 0.000 0.884 550 T HN 0.114 nan 8.240 nan 0.000 0.479 551 K N 1.129 121.487 120.400 -0.069 0.000 2.031 551 K HA -0.001 4.322 4.320 0.006 0.000 0.205 551 K C 2.610 179.288 176.600 0.130 0.000 1.049 551 K CA 1.249 57.511 56.287 -0.042 0.000 0.939 551 K CB -0.196 32.013 32.500 -0.485 0.000 0.717 551 K HN 0.433 nan 8.250 nan 0.000 0.438 552 Q N 0.015 119.847 119.800 0.053 0.000 2.369 552 Q HA -0.014 4.329 4.340 0.006 0.000 0.206 552 Q C 1.649 177.687 176.000 0.063 0.000 0.963 552 Q CA 0.825 56.678 55.803 0.083 0.000 0.894 552 Q CB 0.128 28.892 28.738 0.043 0.000 0.965 552 Q HN 0.289 nan 8.270 nan 0.000 0.475 553 A N -0.264 122.580 122.820 0.039 0.000 2.218 553 A HA 0.297 4.621 4.320 0.006 0.000 0.209 553 A C 1.546 179.148 177.584 0.030 0.000 1.168 553 A CA 0.696 52.745 52.037 0.019 0.000 0.804 553 A CB -0.160 18.831 19.000 -0.014 0.000 0.834 553 A HN 0.409 nan 8.150 nan 0.000 0.482 554 G N -0.096 108.745 108.800 0.069 0.000 2.148 554 G HA2 -0.232 3.732 3.960 0.006 0.000 0.254 554 G HA3 -0.232 3.732 3.960 0.006 0.000 0.254 554 G C -0.280 174.644 174.900 0.040 0.000 0.981 554 G CA 0.213 45.353 45.100 0.067 0.000 0.670 554 G HN 0.481 nan 8.290 nan 0.000 0.528 555 D N 0.898 121.315 120.400 0.028 0.000 2.449 555 D HA 0.126 4.769 4.640 0.006 0.000 0.236 555 D C 0.841 177.163 176.300 0.036 0.000 1.149 555 D CA 0.183 54.186 54.000 0.005 0.000 0.878 555 D CB 0.373 41.151 40.800 -0.035 0.000 1.198 555 D HN 0.262 nan 8.370 nan 0.000 0.446 556 N N 1.000 119.726 118.700 0.043 0.000 2.525 556 N HA 0.094 4.837 4.740 0.006 0.000 0.271 556 N C 0.155 175.761 175.510 0.161 0.000 1.194 556 N CA -0.208 52.852 53.050 0.016 0.000 0.964 556 N CB 0.276 38.826 38.487 0.105 0.000 1.126 556 N HN 0.343 nan 8.380 nan 0.000 0.452 557 F N -1.075 118.914 119.950 0.066 0.000 2.891 557 F HA -0.162 4.368 4.527 0.005 0.000 0.272 557 F C -1.115 174.758 175.800 0.122 0.000 1.004 557 F CA -0.388 57.676 58.000 0.106 0.000 0.938 557 F CB -1.372 37.677 39.000 0.082 0.000 0.939 557 F HN 0.516 nan 8.300 nan 0.000 0.833 558 P HA -0.261 nan 4.420 nan 0.000 0.218 558 P C 1.600 179.008 177.300 0.181 0.000 1.148 558 P CA 1.779 64.961 63.100 0.137 0.000 0.822 558 P CB 0.021 31.764 31.700 0.071 0.000 0.784 559 Y N 0.986 121.386 120.300 0.166 0.000 2.133 559 Y HA -0.150 4.403 4.550 0.005 0.000 0.287 559 Y C 2.603 178.699 175.900 0.328 0.000 1.134 559 Y CA 1.529 59.770 58.100 0.235 0.000 1.133 559 Y CB -1.011 37.624 38.460 0.291 0.000 0.987 559 Y HN -0.274 nan 8.280 nan 0.000 0.502 560 L N -1.296 120.241 121.223 0.524 0.000 2.042 560 L HA -0.259 4.084 4.340 0.006 0.000 0.210 560 L C 2.294 179.410 176.870 0.411 0.000 1.076 560 L CA 1.247 56.329 54.840 0.403 0.000 0.749 560 L CB -1.006 41.111 42.059 0.097 0.000 0.893 560 L HN 0.138 nan 8.230 nan 0.000 0.432 561 V N 0.340 120.420 119.914 0.277 0.000 2.233 561 V HA -0.321 3.803 4.120 0.006 0.000 0.247 561 V C 2.810 179.041 176.094 0.230 0.000 1.050 561 V CA 2.015 64.422 62.300 0.178 0.000 1.010 561 V CB -0.941 30.828 31.823 -0.090 0.000 0.637 561 V HN 0.499 nan 8.190 nan 0.000 0.444 562 A N -1.411 121.484 122.820 0.125 0.000 1.933 562 A HA -0.277 4.047 4.320 0.006 0.000 0.218 562 A C 2.150 179.811 177.584 0.128 0.000 1.175 562 A CA 2.086 54.181 52.037 0.098 0.000 0.628 562 A CB -0.793 18.230 19.000 0.037 0.000 0.814 562 A HN 0.622 nan 8.150 nan 0.000 0.444 563 Y N 0.224 120.532 120.300 0.014 0.000 2.181 563 Y HA -0.243 4.310 4.550 0.005 0.000 0.288 563 Y C 2.630 178.574 175.900 0.073 0.000 1.146 563 Y CA 2.297 60.412 58.100 0.026 0.000 1.164 563 Y CB -0.373 38.126 38.460 0.065 0.000 0.982 563 Y HN 0.467 nan 8.280 nan 0.000 0.515 564 Q N 0.253 120.162 119.800 0.182 0.000 2.124 564 Q HA -0.140 4.204 4.340 0.006 0.000 0.202 564 Q C 2.166 178.088 176.000 -0.130 0.000 0.977 564 Q CA 1.868 57.659 55.803 -0.020 0.000 0.850 564 Q CB -0.548 28.274 28.738 0.139 0.000 0.901 564 Q HN 0.461 nan 8.270 nan 0.000 0.429 565 A N -0.701 122.129 122.820 0.016 0.000 1.930 565 A HA -0.141 4.182 4.320 0.006 0.000 0.217 565 A C 2.292 179.862 177.584 -0.024 0.000 1.175 565 A CA 1.796 53.754 52.037 -0.132 0.000 0.627 565 A CB -0.990 17.811 19.000 -0.330 0.000 0.815 565 A HN 0.486 nan 8.150 nan 0.000 0.443 566 T N -0.266 114.340 114.554 0.087 0.000 2.708 566 T HA -0.130 4.223 4.350 0.006 0.000 0.266 566 T C 1.900 176.534 174.700 -0.110 0.000 1.037 566 T CA 1.669 63.820 62.100 0.085 0.000 1.146 566 T CB -0.457 68.300 68.868 -0.186 0.000 0.865 566 T HN 0.143 nan 8.240 nan 0.000 0.435 567 V N 0.975 120.703 119.914 -0.310 0.000 2.287 567 V HA -0.231 3.892 4.120 0.006 0.000 0.248 567 V C 2.854 178.823 176.094 -0.207 0.000 1.053 567 V CA 1.505 63.613 62.300 -0.321 0.000 1.027 567 V CB -0.810 30.689 31.823 -0.541 0.000 0.646 567 V HN 0.628 nan 8.190 nan 0.000 0.447 568 C N 0.089 119.255 119.300 -0.223 0.000 2.413 568 C HA -0.160 4.304 4.460 0.006 0.000 0.278 568 C C 3.114 178.053 174.990 -0.085 0.000 1.224 568 C CA 0.950 59.849 59.018 -0.199 0.000 1.732 568 C CB -1.441 26.128 27.740 -0.286 0.000 2.050 568 C HN 0.644 nan 8.230 nan 0.000 0.463 569 A N 0.524 123.346 122.820 0.004 0.000 1.892 569 A HA -0.245 4.078 4.320 0.006 0.000 0.218 569 A C 2.180 179.793 177.584 0.050 0.000 1.188 569 A CA 1.811 53.904 52.037 0.093 0.000 0.631 569 A CB -0.624 18.540 19.000 0.274 0.000 0.822 569 A HN 0.702 nan 8.150 nan 0.000 0.447 570 R N -0.869 119.646 120.500 0.024 0.000 2.193 570 R HA -0.003 4.340 4.340 0.006 0.000 0.229 570 R C 1.769 178.078 176.300 0.015 0.000 1.110 570 R CA 0.954 57.065 56.100 0.018 0.000 0.988 570 R CB -0.268 30.040 30.300 0.013 0.000 0.871 570 R HN 0.500 nan 8.270 nan 0.000 0.458 571 A N 0.168 122.984 122.820 -0.005 0.000 2.387 571 A HA 0.050 4.373 4.320 0.006 0.000 0.234 571 A C 0.256 177.807 177.584 -0.055 0.000 1.253 571 A CA -0.251 51.772 52.037 -0.022 0.000 0.894 571 A CB 0.235 19.221 19.000 -0.024 0.000 0.963 571 A HN 0.292 nan 8.150 nan 0.000 0.508 572 Q N -1.607 118.182 119.800 -0.018 0.000 2.461 572 Q HA -0.241 4.103 4.340 0.006 0.000 0.273 572 Q C 0.273 176.224 176.000 -0.082 0.000 1.163 572 Q CA 0.422 56.231 55.803 0.010 0.000 0.929 572 Q CB -2.074 26.716 28.738 0.088 0.000 1.334 572 Q HN 0.906 nan 8.270 nan 0.000 0.499 573 A N 0.750 123.499 122.820 -0.119 0.000 2.320 573 A HA 0.831 5.154 4.320 0.006 0.000 0.334 573 A C -2.257 175.229 177.584 -0.163 0.000 1.147 573 A CA -1.453 50.479 52.037 -0.175 0.000 0.820 573 A CB 0.987 19.865 19.000 -0.202 0.000 1.218 573 A HN 0.026 nan 8.150 nan 0.000 0.482 574 P HA 0.334 nan 4.420 nan 0.000 0.276 574 P C -2.752 174.213 177.300 -0.558 0.000 1.252 574 P CA -1.419 61.505 63.100 -0.293 0.000 0.802 574 P CB 0.452 32.059 31.700 -0.154 0.000 1.035 575 P HA 0.204 nan 4.420 nan 0.000 0.275 575 P C -2.019 174.641 177.300 -1.067 0.000 1.266 575 P CA -1.653 60.769 63.100 -1.131 0.000 0.793 575 P CB -0.699 30.203 31.700 -1.330 0.000 1.074 576 P HA -0.143 nan 4.420 nan 0.000 0.217 576 P C 0.631 177.656 177.300 -0.458 0.000 1.148 576 P CA 1.864 64.576 63.100 -0.647 0.000 0.834 576 P CB -0.012 31.396 31.700 -0.487 0.000 0.783 577 S N -4.147 111.228 115.700 -0.542 0.000 2.757 577 S HA 0.367 4.841 4.470 0.006 0.000 0.285 577 S C -1.446 172.961 174.600 -0.323 0.000 1.196 577 S CA -0.894 57.151 58.200 -0.260 0.000 0.856 577 S CB 0.054 63.279 63.200 0.042 0.000 1.212 577 S HN 0.016 nan 8.310 nan 0.000 0.516 578 W N 1.691 123.056 121.300 0.109 0.000 2.390 578 W HA 0.335 4.998 4.660 0.004 0.000 0.397 578 W C -0.157 176.443 176.519 0.134 0.000 0.839 578 W CA -0.408 57.009 57.345 0.119 0.000 2.576 578 W CB 0.224 29.716 29.460 0.054 0.000 1.346 578 W HN 0.873 nan 8.180 nan 0.000 0.708 579 D N -1.496 119.111 120.400 0.345 0.000 2.432 579 D HA 0.040 4.683 4.640 0.006 0.000 0.258 579 D C 1.588 177.973 176.300 0.140 0.000 1.146 579 D CA -0.213 53.912 54.000 0.207 0.000 1.015 579 D CB 0.981 41.862 40.800 0.135 0.000 1.107 579 D HN -0.157 nan 8.370 nan 0.000 0.529 580 Q N 0.119 119.954 119.800 0.058 0.000 2.142 580 Q HA -0.302 4.041 4.340 0.006 0.000 0.213 580 Q C 1.933 177.880 176.000 -0.089 0.000 1.004 580 Q CA 1.757 57.563 55.803 0.005 0.000 0.883 580 Q CB -0.690 28.038 28.738 -0.017 0.000 0.939 580 Q HN 0.757 nan 8.270 nan 0.000 0.413 581 M N -1.119 118.342 119.600 -0.232 0.000 2.192 581 M HA -0.208 4.275 4.480 0.006 0.000 0.259 581 M C 0.507 176.389 176.300 -0.697 0.000 1.071 581 M CA 1.757 56.732 55.300 -0.541 0.000 1.082 581 M CB -0.074 32.049 32.600 -0.794 0.000 1.373 581 M HN 0.265 nan 8.290 nan 0.000 0.408 582 W N 0.127 121.401 121.300 -0.043 0.000 3.102 582 W HA 0.194 4.856 4.660 0.005 0.000 0.401 582 W C 1.656 178.163 176.519 -0.020 0.000 1.070 582 W CA -0.447 56.838 57.345 -0.100 0.000 1.921 582 W CB -0.086 29.252 29.460 -0.203 0.000 1.118 582 W HN 0.213 nan 8.180 nan 0.000 0.647 583 K N 0.367 120.852 120.400 0.143 0.000 2.160 583 K HA -0.256 4.068 4.320 0.006 0.000 0.206 583 K C 1.752 178.423 176.600 0.118 0.000 1.047 583 K CA 1.973 58.354 56.287 0.156 0.000 0.930 583 K CB -1.210 31.339 32.500 0.082 0.000 0.720 583 K HN 0.318 nan 8.250 nan 0.000 0.450 584 C N -0.261 119.052 119.300 0.022 0.000 2.421 584 C HA 0.135 4.598 4.460 0.006 0.000 0.296 584 C C 1.946 176.916 174.990 -0.034 0.000 1.470 584 C CA -0.102 58.895 59.018 -0.035 0.000 1.779 584 C CB -1.316 26.311 27.740 -0.188 0.000 1.715 584 C HN 0.517 nan 8.230 nan 0.000 0.564 585 L N -0.253 120.993 121.223 0.038 0.000 2.638 585 L HA 0.225 4.568 4.340 0.006 0.000 0.232 585 L C 2.575 179.647 176.870 0.338 0.000 1.099 585 L CA -0.073 54.839 54.840 0.119 0.000 0.883 585 L CB -0.471 41.591 42.059 0.006 0.000 1.136 585 L HN 0.207 nan 8.230 nan 0.000 0.492 586 I N 1.393 122.191 120.570 0.380 0.000 2.236 586 I HA -0.341 3.832 4.170 0.006 0.000 0.249 586 I C 2.501 178.680 176.117 0.103 0.000 1.102 586 I CA 1.721 63.157 61.300 0.227 0.000 1.365 586 I CB -0.391 37.676 38.000 0.110 0.000 1.051 586 I HN 0.407 nan 8.210 nan 0.000 0.420 587 R N 0.391 120.973 120.500 0.138 0.000 2.249 587 R HA -0.160 4.183 4.340 0.006 0.000 0.230 587 R C 1.498 177.868 176.300 0.118 0.000 1.121 587 R CA 1.283 57.452 56.100 0.114 0.000 0.997 587 R CB -0.056 30.333 30.300 0.148 0.000 0.867 587 R HN 0.382 nan 8.270 nan 0.000 0.465 588 L N 0.071 121.392 121.223 0.163 0.000 2.693 588 L HA 0.209 4.552 4.340 0.006 0.000 0.235 588 L C 1.866 178.828 176.870 0.153 0.000 1.127 588 L CA 0.371 55.305 54.840 0.156 0.000 0.914 588 L CB 0.012 42.183 42.059 0.187 0.000 1.193 588 L HN 0.011 nan 8.230 nan 0.000 0.502 589 K N 1.220 121.707 120.400 0.146 0.000 2.117 589 K HA -0.250 4.074 4.320 0.006 0.000 0.215 589 K C -0.609 176.032 176.600 0.069 0.000 1.053 589 K CA 2.298 58.637 56.287 0.088 0.000 0.935 589 K CB -0.834 31.530 32.500 -0.226 0.000 0.719 589 K HN 0.212 nan 8.250 nan 0.000 0.460 590 P HA -0.125 nan 4.420 nan 0.000 0.219 590 P C 0.953 178.282 177.300 0.049 0.000 1.146 590 P CA 1.820 64.934 63.100 0.023 0.000 0.808 590 P CB 0.012 31.716 31.700 0.007 0.000 0.779 591 T N -4.459 110.145 114.554 0.084 0.000 3.039 591 T HA 0.137 4.491 4.350 0.006 0.000 0.250 591 T C 0.776 175.597 174.700 0.203 0.000 1.052 591 T CA -0.025 62.136 62.100 0.102 0.000 1.125 591 T CB -0.813 68.112 68.868 0.095 0.000 0.908 591 T HN -0.091 nan 8.240 nan 0.000 0.473 592 L N 4.108 125.454 121.223 0.206 0.000 2.453 592 L HA 0.395 4.739 4.340 0.006 0.000 0.272 592 L C 0.487 177.524 176.870 0.277 0.000 1.182 592 L CA -0.357 54.613 54.840 0.217 0.000 0.858 592 L CB 0.037 42.209 42.059 0.189 0.000 1.120 592 L HN 0.568 nan 8.230 nan 0.000 0.474 593 H N 1.389 120.484 119.070 0.041 0.000 3.037 593 H HA 0.630 5.189 4.556 0.005 0.000 0.336 593 H C -0.156 175.174 175.328 0.004 0.000 1.323 593 H CA -0.374 55.693 56.048 0.031 0.000 1.159 593 H CB 1.056 30.834 29.762 0.026 0.000 1.882 593 H HN 0.783 nan 8.280 nan 0.000 0.535 594 G N 0.815 109.577 108.800 -0.064 0.000 2.627 594 G HA2 -0.113 3.851 3.960 0.006 0.000 0.214 594 G HA3 -0.113 3.851 3.960 0.006 0.000 0.214 594 G C -2.998 171.835 174.900 -0.111 0.000 1.331 594 G CA -0.491 44.537 45.100 -0.121 0.000 0.891 594 G HN 0.756 nan 8.290 nan 0.000 0.539 595 P HA 0.419 nan 4.420 nan 0.000 0.276 595 P C -0.170 177.033 177.300 -0.161 0.000 1.252 595 P CA 0.047 63.077 63.100 -0.116 0.000 0.802 595 P CB 0.886 32.531 31.700 -0.091 0.000 1.035 596 T N 2.780 117.221 114.554 -0.188 0.000 2.817 596 T HA 0.298 4.651 4.350 0.006 0.000 0.293 596 T C -2.195 172.372 174.700 -0.223 0.000 0.964 596 T CA -1.123 60.826 62.100 -0.252 0.000 1.085 596 T CB 0.069 68.740 68.868 -0.328 0.000 0.921 596 T HN 0.263 nan 8.240 nan 0.000 0.502 597 P HA 0.222 nan 4.420 nan 0.000 0.238 597 P C -0.395 176.730 177.300 -0.291 0.000 1.794 597 P CA -0.611 62.367 63.100 -0.203 0.000 1.088 597 P CB -0.167 31.415 31.700 -0.198 0.000 1.923 598 L N 2.656 123.724 121.223 -0.259 0.000 2.534 598 L HA -0.008 4.335 4.340 0.006 0.000 0.271 598 L C 0.912 177.572 176.870 -0.349 0.000 1.178 598 L CA 0.759 55.418 54.840 -0.301 0.000 0.907 598 L CB -0.162 41.765 42.059 -0.219 0.000 1.164 598 L HN 0.281 nan 8.230 nan 0.000 0.482 599 L N 5.842 126.722 121.223 -0.572 0.000 2.298 599 L HA 0.127 4.471 4.340 0.006 0.000 0.209 599 L C -0.482 175.915 176.870 -0.788 0.000 1.084 599 L CA 0.046 54.422 54.840 -0.774 0.000 0.816 599 L CB -0.282 41.023 42.059 -1.257 0.000 0.967 599 L HN 0.715 nan 8.230 nan 0.000 0.460 600 Y N -3.028 117.115 120.300 -0.261 0.000 2.851 600 Y HA 0.461 5.014 4.550 0.005 0.000 0.359 600 Y C -0.872 174.870 175.900 -0.264 0.000 1.231 600 Y CA -2.265 55.560 58.100 -0.459 0.000 1.106 600 Y CB 0.421 38.300 38.460 -0.968 0.000 1.409 600 Y HN -0.238 nan 8.280 nan 0.000 0.454 601 R N 1.107 121.611 120.500 0.006 0.000 2.265 601 R HA 0.618 4.961 4.340 0.006 0.000 0.328 601 R C -0.256 176.096 176.300 0.086 0.000 0.969 601 R CA -0.470 55.665 56.100 0.058 0.000 0.832 601 R CB 1.048 31.358 30.300 0.018 0.000 1.139 601 R HN 0.790 nan 8.270 nan 0.000 0.457 602 L N 1.246 122.564 121.223 0.158 0.000 2.731 602 L HA 0.392 4.736 4.340 0.006 0.000 0.240 602 L C 0.898 177.822 176.870 0.090 0.000 1.120 602 L CA -0.063 54.837 54.840 0.100 0.000 0.913 602 L CB 0.804 42.952 42.059 0.149 0.000 1.213 602 L HN 0.829 nan 8.230 nan 0.000 0.515 603 G N -0.506 108.368 108.800 0.123 0.000 2.435 603 G HA2 0.523 4.486 3.960 0.006 0.000 0.296 603 G HA3 0.523 4.486 3.960 0.006 0.000 0.296 603 G C -1.575 173.385 174.900 0.101 0.000 1.240 603 G CA -0.063 45.097 45.100 0.101 0.000 0.872 603 G HN -0.057 nan 8.290 nan 0.000 0.480 604 A N -0.854 122.022 122.820 0.093 0.000 2.462 604 A HA 0.571 4.895 4.320 0.006 0.000 0.243 604 A C -0.111 177.513 177.584 0.067 0.000 1.076 604 A CA 0.017 52.095 52.037 0.070 0.000 0.773 604 A CB 0.502 19.539 19.000 0.063 0.000 1.010 604 A HN 1.383 nan 8.150 nan 0.000 0.493 605 V N 3.224 123.152 119.914 0.022 0.000 2.378 605 V HA 0.260 4.383 4.120 0.006 0.000 0.288 605 V C 0.426 176.502 176.094 -0.030 0.000 1.016 605 V CA -0.168 62.116 62.300 -0.026 0.000 0.840 605 V CB 0.974 32.766 31.823 -0.051 0.000 0.994 605 V HN 1.119 nan 8.190 nan 0.000 0.431 606 Q N 2.304 122.077 119.800 -0.045 0.000 2.442 606 Q HA 0.161 4.504 4.340 0.006 0.000 0.228 606 Q C 0.974 176.950 176.000 -0.040 0.000 0.902 606 Q CA 0.110 55.899 55.803 -0.022 0.000 0.933 606 Q CB 0.373 29.119 28.738 0.014 0.000 1.071 606 Q HN 0.771 nan 8.270 nan 0.000 0.562 607 N N 1.219 119.864 118.700 -0.092 0.000 2.424 607 N HA -0.014 4.729 4.740 0.006 0.000 0.257 607 N C -0.701 174.754 175.510 -0.091 0.000 1.250 607 N CA -0.002 52.993 53.050 -0.093 0.000 0.946 607 N CB 0.654 39.041 38.487 -0.168 0.000 1.175 607 N HN -0.028 nan 8.380 nan 0.000 0.477 608 E N -0.396 119.761 120.200 -0.071 0.000 2.422 608 E HA 0.178 4.531 4.350 0.006 0.000 0.260 608 E C -0.741 175.800 176.600 -0.098 0.000 1.108 608 E CA -0.080 56.279 56.400 -0.067 0.000 0.943 608 E CB 0.764 30.435 29.700 -0.049 0.000 0.961 608 E HN 0.194 nan 8.360 nan 0.000 0.443 609 V N 1.389 121.251 119.914 -0.087 0.000 2.789 609 V HA 0.310 4.434 4.120 0.006 0.000 0.311 609 V C -0.203 175.840 176.094 -0.084 0.000 1.073 609 V CA -0.628 61.609 62.300 -0.104 0.000 0.921 609 V CB 2.237 33.998 31.823 -0.104 0.000 1.009 609 V HN 0.680 nan 8.190 nan 0.000 0.426 610 T N 1.314 115.813 114.554 -0.092 0.000 2.829 610 T HA 0.477 4.830 4.350 0.006 0.000 0.280 610 T C 0.474 175.135 174.700 -0.064 0.000 0.999 610 T CA 0.238 62.297 62.100 -0.067 0.000 0.983 610 T CB 1.322 70.153 68.868 -0.062 0.000 0.968 610 T HN 0.946 nan 8.240 nan 0.000 0.446 611 T N -0.073 114.454 114.554 -0.044 0.000 3.215 611 T HA 0.144 4.498 4.350 0.006 0.000 0.271 611 T C 1.379 176.073 174.700 -0.009 0.000 1.012 611 T CA 0.217 62.296 62.100 -0.035 0.000 0.899 611 T CB -0.382 68.466 68.868 -0.034 0.000 1.089 611 T HN 0.652 nan 8.240 nan 0.000 0.552 612 T N -1.955 112.597 114.554 -0.003 0.000 3.086 612 T HA 0.122 4.475 4.350 0.006 0.000 0.250 612 T C 0.638 175.345 174.700 0.011 0.000 1.074 612 T CA -0.397 61.702 62.100 -0.001 0.000 0.988 612 T CB -0.502 68.354 68.868 -0.020 0.000 0.988 612 T HN 0.534 nan 8.240 nan 0.000 0.530 613 H N 2.852 121.892 119.070 -0.051 0.000 2.928 613 H HA 0.127 4.686 4.556 0.005 0.000 0.338 613 H C -1.723 173.597 175.328 -0.012 0.000 1.047 613 H CA -1.411 54.610 56.048 -0.044 0.000 1.435 613 H CB 1.533 31.254 29.762 -0.070 0.000 1.428 613 H HN -0.010 nan 8.280 nan 0.000 0.590 614 P HA -0.218 nan 4.420 nan 0.000 0.217 614 P C 1.671 179.077 177.300 0.178 0.000 1.158 614 P CA 1.595 64.676 63.100 -0.032 0.000 0.887 614 P CB 0.178 31.786 31.700 -0.155 0.000 0.792 615 I N -1.445 119.361 120.570 0.392 0.000 2.226 615 I HA -0.253 3.920 4.170 0.006 0.000 0.245 615 I C 2.156 178.424 176.117 0.251 0.000 1.100 615 I CA 1.731 63.233 61.300 0.336 0.000 1.374 615 I CB -1.130 37.070 38.000 0.332 0.000 1.057 615 I HN 0.009 nan 8.210 nan 0.000 0.413 616 T N 0.633 115.293 114.554 0.177 0.000 2.684 616 T HA -0.227 4.126 4.350 0.006 0.000 0.267 616 T C 1.891 176.645 174.700 0.090 0.000 1.036 616 T CA 1.522 63.664 62.100 0.070 0.000 1.148 616 T CB -0.222 68.658 68.868 0.019 0.000 0.863 616 T HN 0.296 nan 8.240 nan 0.000 0.436 617 K N -0.032 120.430 120.400 0.103 0.000 2.103 617 K HA -0.122 4.201 4.320 0.006 0.000 0.207 617 K C 2.124 178.792 176.600 0.114 0.000 1.048 617 K CA 1.353 57.690 56.287 0.083 0.000 0.930 617 K CB -0.328 32.213 32.500 0.067 0.000 0.716 617 K HN 0.374 nan 8.250 nan 0.000 0.444 618 Y N 1.650 121.974 120.300 0.040 0.000 2.181 618 Y HA -0.209 4.345 4.550 0.006 0.000 0.288 618 Y C 1.777 177.704 175.900 0.045 0.000 1.146 618 Y CA 1.233 59.355 58.100 0.035 0.000 1.164 618 Y CB -0.037 38.446 38.460 0.038 0.000 0.982 618 Y HN -0.086 nan 8.280 nan 0.000 0.515 619 I N 0.179 120.749 120.570 0.001 0.000 2.179 619 I HA -0.350 3.824 4.170 0.006 0.000 0.242 619 I C 2.398 178.510 176.117 -0.009 0.000 1.088 619 I CA 1.731 63.011 61.300 -0.033 0.000 1.357 619 I CB -1.344 36.751 38.000 0.158 0.000 1.051 619 I HN 0.369 nan 8.210 nan 0.000 0.409 620 M N 0.607 120.218 119.600 0.020 0.000 2.108 620 M HA -0.193 4.291 4.480 0.006 0.000 0.261 620 M C 2.426 178.708 176.300 -0.030 0.000 1.066 620 M CA 2.189 57.499 55.300 0.017 0.000 1.107 620 M CB -0.514 32.095 32.600 0.014 0.000 1.356 620 M HN 0.261 nan 8.290 nan 0.000 0.406 621 A N -0.733 122.045 122.820 -0.070 0.000 1.969 621 A HA -0.147 4.176 4.320 0.006 0.000 0.218 621 A C 2.217 179.718 177.584 -0.138 0.000 1.169 621 A CA 1.404 53.387 52.037 -0.091 0.000 0.635 621 A CB -1.138 17.820 19.000 -0.071 0.000 0.810 621 A HN 0.625 nan 8.150 nan 0.000 0.445 622 C N -0.923 118.243 119.300 -0.222 0.000 2.432 622 C HA -0.020 4.444 4.460 0.006 0.000 0.280 622 C C 2.757 177.773 174.990 0.044 0.000 1.353 622 C CA 1.227 60.142 59.018 -0.171 0.000 1.766 622 C CB -1.270 26.266 27.740 -0.339 0.000 1.924 622 C HN 0.642 nan 8.230 nan 0.000 0.509 623 M N -0.099 119.513 119.600 0.020 0.000 2.394 623 M HA -0.045 4.438 4.480 0.006 0.000 0.266 623 M C 2.249 178.429 176.300 -0.199 0.000 1.098 623 M CA 1.035 56.239 55.300 -0.160 0.000 1.149 623 M CB -0.401 32.124 32.600 -0.125 0.000 1.369 623 M HN 0.202 nan 8.290 nan 0.000 0.450 624 S N 0.647 116.277 115.700 -0.117 0.000 2.419 624 S HA 0.143 4.616 4.470 0.006 0.000 0.233 624 S C 0.747 175.282 174.600 -0.108 0.000 1.016 624 S CA 0.847 58.986 58.200 -0.102 0.000 0.974 624 S CB -0.168 62.992 63.200 -0.066 0.000 0.786 624 S HN 0.562 nan 8.310 nan 0.000 0.492 625 A N 0.000 122.756 122.820 -0.107 0.000 2.254 625 A HA 0.000 4.323 4.320 0.006 0.000 0.244 625 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 625 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 625 A HN 0.000 nan 8.150 nan 0.000 0.486