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_E 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 0.313 nan 4.420 nan 0.000 0.264 190 P C -2.694 174.624 177.300 0.029 0.000 1.193 190 P CA -0.299 62.778 63.100 -0.039 0.000 0.763 190 P CB -0.173 31.402 31.700 -0.209 0.000 0.810 191 P HA 0.144 nan 4.420 nan 0.000 0.268 191 P C -0.525 176.819 177.300 0.075 0.000 1.204 191 P CA 0.036 63.155 63.100 0.032 0.000 0.768 191 P CB 0.488 32.171 31.700 -0.028 0.000 0.842 192 A N 3.394 126.229 122.820 0.024 0.000 2.425 192 A HA 0.235 4.555 4.320 0.000 0.000 0.249 192 A C 0.069 177.623 177.584 -0.050 0.000 1.084 192 A CA -0.447 51.609 52.037 0.031 0.000 0.781 192 A CB 0.062 19.074 19.000 0.020 0.000 1.019 192 A HN 0.414 nan 8.150 nan 0.000 0.490 193 V N 5.809 125.667 119.914 -0.093 0.000 2.421 193 V HA 0.150 4.271 4.120 0.000 0.000 0.271 193 V C -1.303 174.734 176.094 -0.094 0.000 1.031 193 V CA -0.702 61.461 62.300 -0.228 0.000 1.032 193 V CB -0.186 31.340 31.823 -0.495 0.000 1.009 193 V HN 0.896 nan 8.190 nan 0.000 0.477 194 P HA 0.192 nan 4.420 nan 0.000 0.274 194 P C 0.006 177.296 177.300 -0.016 0.000 1.256 194 P CA -0.447 62.620 63.100 -0.055 0.000 0.795 194 P CB 1.304 32.952 31.700 -0.086 0.000 1.038 195 Q N -0.726 119.077 119.800 0.005 0.000 2.389 195 Q HA 0.073 4.413 4.340 0.000 0.000 0.204 195 Q C 0.471 176.490 176.000 0.033 0.000 0.944 195 Q CA 0.895 56.714 55.803 0.027 0.000 0.908 195 Q CB -0.296 28.458 28.738 0.027 0.000 1.002 195 Q HN 0.681 nan 8.270 nan 0.000 0.493 196 T N -3.378 111.191 114.554 0.025 0.000 2.906 196 T HA 0.421 4.771 4.350 0.000 0.000 0.295 196 T C -0.391 174.348 174.700 0.065 0.000 1.061 196 T CA -0.976 61.158 62.100 0.058 0.000 1.000 196 T CB 0.910 69.810 68.868 0.054 0.000 1.103 196 T HN 0.038 nan 8.240 nan 0.000 0.486 197 F N 1.872 121.806 119.950 -0.027 0.000 2.637 197 F HA 0.262 4.790 4.527 0.000 0.000 0.372 197 F C 0.476 176.249 175.800 -0.045 0.000 1.107 197 F CA 0.822 58.799 58.000 -0.039 0.000 1.325 197 F CB 0.263 39.245 39.000 -0.029 0.000 1.016 197 F HN 0.888 nan 8.300 nan 0.000 0.593 198 Q N 4.444 123.557 119.800 -1.144 0.000 2.468 198 Q HA 0.469 4.810 4.340 0.000 0.000 0.263 198 Q C -2.325 173.141 176.000 -0.891 0.000 0.979 198 Q CA -0.862 54.441 55.803 -0.832 0.000 0.932 198 Q CB 1.757 30.266 28.738 -0.381 0.000 1.462 198 Q HN 0.523 nan 8.270 nan 0.000 0.403 199 V N 2.434 121.972 119.914 -0.627 0.000 2.370 199 V HA 0.874 4.994 4.120 0.000 0.000 0.283 199 V C -0.186 175.710 176.094 -0.330 0.000 1.023 199 V CA 0.015 62.053 62.300 -0.437 0.000 0.857 199 V CB 0.845 32.498 31.823 -0.284 0.000 0.985 199 V HN 0.811 nan 8.190 nan 0.000 0.443 200 A N 4.502 127.123 122.820 -0.332 0.000 2.387 200 A HA 0.854 5.174 4.320 0.000 0.000 0.303 200 A C -0.732 176.619 177.584 -0.389 0.000 1.145 200 A CA -0.663 51.215 52.037 -0.265 0.000 0.801 200 A CB 1.372 20.268 19.000 -0.174 0.000 1.342 200 A HN 0.837 nan 8.150 nan 0.000 0.440 201 H N -0.511 118.462 119.070 -0.162 0.000 2.573 201 H HA 0.622 5.178 4.556 0.000 0.000 0.351 201 H C -1.587 173.572 175.328 -0.281 0.000 1.163 201 H CA -0.472 55.441 56.048 -0.224 0.000 1.205 201 H CB 1.968 31.524 29.762 -0.343 0.000 1.605 201 H HN 0.447 nan 8.280 nan 0.000 0.525 202 L N 2.670 123.814 121.223 -0.131 0.000 2.441 202 L HA 0.282 4.622 4.340 0.000 0.000 0.270 202 L C -1.363 175.536 176.870 0.049 0.000 0.973 202 L CA -0.247 54.545 54.840 -0.081 0.000 0.842 202 L CB 0.970 43.030 42.059 0.002 0.000 1.239 202 L HN 0.648 nan 8.230 nan 0.000 0.406 203 H N 4.445 123.544 119.070 0.049 0.000 2.589 203 H HA 0.908 5.464 4.556 0.000 0.000 0.335 203 H C -0.732 174.606 175.328 0.016 0.000 1.019 203 H CA -0.734 55.335 56.048 0.035 0.000 1.213 203 H CB 1.818 31.593 29.762 0.021 0.000 1.472 203 H HN 0.854 nan 8.280 nan 0.000 0.508 204 A N 4.252 127.155 122.820 0.139 0.000 2.574 204 A HA 0.446 4.766 4.320 0.000 0.000 0.297 204 A C -2.856 174.761 177.584 0.054 0.000 1.062 204 A CA -1.699 50.380 52.037 0.070 0.000 0.686 204 A CB 1.401 20.431 19.000 0.050 0.000 1.285 204 A HN 0.410 nan 8.150 nan 0.000 0.403 205 P HA 0.102 nan 4.420 nan 0.000 0.270 205 P C 0.389 177.752 177.300 0.105 0.000 1.216 205 P CA 0.531 63.661 63.100 0.050 0.000 0.788 205 P CB -0.010 31.674 31.700 -0.027 0.000 0.883 206 T N -2.672 111.972 114.554 0.150 0.000 2.902 206 T HA 0.362 4.712 4.350 0.000 0.000 0.301 206 T C 1.308 176.103 174.700 0.159 0.000 1.012 206 T CA 0.340 62.504 62.100 0.107 0.000 1.151 206 T CB -0.353 68.521 68.868 0.011 0.000 0.946 206 T HN 0.888 nan 8.240 nan 0.000 0.542 207 G N 2.260 111.112 108.800 0.087 0.000 2.176 207 G HA2 -0.362 3.598 3.960 0.000 0.000 0.253 207 G HA3 -0.362 3.598 3.960 0.000 0.000 0.253 207 G C 1.129 176.071 174.900 0.070 0.000 0.979 207 G CA 0.861 46.000 45.100 0.066 0.000 0.641 207 G HN 1.624 nan 8.290 nan 0.000 0.530 208 S N -0.427 115.317 115.700 0.074 0.000 2.423 208 S HA 0.369 4.839 4.470 0.000 0.000 0.231 208 S C 2.111 176.737 174.600 0.044 0.000 1.014 208 S CA 1.699 59.929 58.200 0.050 0.000 0.965 208 S CB 0.041 63.262 63.200 0.036 0.000 0.785 208 S HN 2.410 nan 8.310 nan 0.000 0.495 209 G N 0.868 109.694 108.800 0.043 0.000 2.147 209 G HA2 -0.149 3.811 3.960 0.000 0.000 0.128 209 G HA3 -0.149 3.811 3.960 0.000 0.000 0.128 209 G C 0.510 175.418 174.900 0.014 0.000 1.026 209 G CA 0.082 45.206 45.100 0.040 0.000 0.693 209 G HN 0.459 nan 8.290 nan 0.000 0.499 210 K N 0.362 120.774 120.400 0.021 0.000 2.147 210 K HA 0.013 4.333 4.320 0.000 0.000 0.205 210 K C 2.138 178.726 176.600 -0.019 0.000 1.049 210 K CA 1.572 57.866 56.287 0.012 0.000 0.936 210 K CB -0.067 32.460 32.500 0.046 0.000 0.722 210 K HN 0.294 nan 8.250 nan 0.000 0.446 211 S N -0.187 115.490 115.700 -0.039 0.000 2.548 211 S HA -0.003 4.467 4.470 0.000 0.000 0.215 211 S C 1.507 175.958 174.600 -0.250 0.000 0.976 211 S CA 0.878 58.977 58.200 -0.169 0.000 0.908 211 S CB 0.382 63.450 63.200 -0.219 0.000 0.781 211 S HN 0.509 nan 8.310 nan 0.000 0.519 212 T N -0.084 114.399 114.554 -0.119 0.000 3.361 212 T HA 0.262 4.612 4.350 0.000 0.000 0.241 212 T C 1.500 176.099 174.700 -0.168 0.000 0.998 212 T CA -0.214 61.818 62.100 -0.114 0.000 1.215 212 T CB -0.238 68.660 68.868 0.050 0.000 1.196 212 T HN 0.015 nan 8.240 nan 0.000 0.376 213 K N 1.183 121.547 120.400 -0.060 0.000 2.009 213 K HA -0.011 4.309 4.320 0.000 0.000 0.210 213 K C 2.351 178.901 176.600 -0.084 0.000 1.049 213 K CA 1.584 57.861 56.287 -0.017 0.000 0.929 213 K CB -0.837 31.700 32.500 0.061 0.000 0.714 213 K HN 0.157 nan 8.250 nan 0.000 0.440 214 V N 2.235 122.088 119.914 -0.103 0.000 2.231 214 V HA -0.240 3.880 4.120 0.000 0.000 0.248 214 V C -0.806 175.176 176.094 -0.186 0.000 1.054 214 V CA 2.205 64.389 62.300 -0.193 0.000 1.015 214 V CB -1.420 30.328 31.823 -0.125 0.000 0.638 214 V HN 0.318 nan 8.190 nan 0.000 0.444 215 P HA -0.169 nan 4.420 nan 0.000 0.219 215 P C 1.516 178.815 177.300 -0.001 0.000 1.146 215 P CA 2.232 65.344 63.100 0.020 0.000 0.808 215 P CB -0.035 31.605 31.700 -0.099 0.000 0.779 216 A N 0.970 123.751 122.820 -0.065 0.000 1.855 216 A HA -0.000 4.320 4.320 0.000 0.000 0.215 216 A C 2.574 180.159 177.584 0.001 0.000 1.191 216 A CA 2.066 54.084 52.037 -0.032 0.000 0.613 216 A CB -1.600 17.364 19.000 -0.060 0.000 0.829 216 A HN 0.214 nan 8.150 nan 0.000 0.442 217 A N -1.360 121.421 122.820 -0.065 0.000 1.948 217 A HA -0.149 4.171 4.320 0.000 0.000 0.220 217 A C 2.074 179.643 177.584 -0.026 0.000 1.177 217 A CA 1.832 53.815 52.037 -0.090 0.000 0.636 217 A CB -0.815 18.059 19.000 -0.210 0.000 0.815 217 A HN 0.588 nan 8.150 nan 0.000 0.449 218 Y N -0.364 119.956 120.300 0.034 0.000 2.200 218 Y HA 0.008 4.558 4.550 0.000 0.000 0.290 218 Y C 2.908 178.907 175.900 0.165 0.000 1.137 218 Y CA 0.359 58.513 58.100 0.089 0.000 1.163 218 Y CB -0.870 37.583 38.460 -0.011 0.000 0.988 218 Y HN 0.322 nan 8.280 nan 0.000 0.518 219 A N 0.061 123.024 122.820 0.240 0.000 1.933 219 A HA -0.114 4.206 4.320 0.000 0.000 0.218 219 A C 2.457 180.109 177.584 0.112 0.000 1.175 219 A CA 1.723 53.854 52.037 0.157 0.000 0.628 219 A CB -1.188 17.864 19.000 0.087 0.000 0.814 219 A HN 0.372 nan 8.150 nan 0.000 0.444 220 A N -0.502 122.375 122.820 0.096 0.000 2.024 220 A HA -0.189 4.131 4.320 0.000 0.000 0.220 220 A C 1.875 179.490 177.584 0.050 0.000 1.164 220 A CA 1.495 53.567 52.037 0.058 0.000 0.643 220 A CB -0.478 18.549 19.000 0.045 0.000 0.806 220 A HN 0.699 nan 8.150 nan 0.000 0.451 221 Q N -1.251 118.612 119.800 0.105 0.000 2.322 221 Q HA 0.315 4.655 4.340 0.000 0.000 0.203 221 Q C 0.866 176.756 176.000 -0.184 0.000 0.923 221 Q CA 0.237 56.065 55.803 0.042 0.000 0.949 221 Q CB 0.049 28.935 28.738 0.245 0.000 1.039 221 Q HN 0.824 nan 8.270 nan 0.000 0.496 222 G N 0.560 109.294 108.800 -0.109 0.000 2.160 222 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 222 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 222 G C -0.580 174.176 174.900 -0.241 0.000 1.022 222 G CA -0.224 44.768 45.100 -0.181 0.000 0.741 222 G HN 0.289 nan 8.290 nan 0.000 0.508 223 Y N -0.096 120.224 120.300 0.032 0.000 2.419 223 Y HA 0.600 5.150 4.550 0.000 0.000 0.328 223 Y C 0.908 176.821 175.900 0.022 0.000 1.162 223 Y CA -0.914 57.197 58.100 0.019 0.000 1.174 223 Y CB 1.215 39.682 38.460 0.011 0.000 1.228 223 Y HN -0.047 nan 8.280 nan 0.000 0.473 224 K N 2.371 122.896 120.400 0.209 0.000 2.234 224 K HA 0.532 4.853 4.320 0.000 0.000 0.277 224 K C -1.342 175.385 176.600 0.212 0.000 1.038 224 K CA -0.464 55.918 56.287 0.160 0.000 0.888 224 K CB 1.195 33.742 32.500 0.077 0.000 1.091 224 K HN 0.359 nan 8.250 nan 0.000 0.467 225 V N 4.458 124.472 119.914 0.165 0.000 2.495 225 V HA 0.345 4.465 4.120 0.000 0.000 0.298 225 V C -0.712 175.279 176.094 -0.172 0.000 1.031 225 V CA -1.116 61.184 62.300 0.001 0.000 0.871 225 V CB 1.626 33.410 31.823 -0.066 0.000 0.988 225 V HN 0.539 nan 8.190 nan 0.000 0.432 226 L N 6.038 126.969 121.223 -0.487 0.000 2.313 226 L HA 0.749 5.089 4.340 0.000 0.000 0.283 226 L C -0.607 175.932 176.870 -0.552 0.000 1.013 226 L CA -0.069 54.295 54.840 -0.794 0.000 0.816 226 L CB 1.786 43.017 42.059 -1.381 0.000 1.236 226 L HN 0.452 nan 8.230 nan 0.000 0.419 227 V N 6.748 126.347 119.914 -0.523 0.000 2.350 227 V HA 0.414 4.534 4.120 0.000 0.000 0.285 227 V C -0.070 175.820 176.094 -0.340 0.000 1.014 227 V CA -0.528 61.528 62.300 -0.408 0.000 0.831 227 V CB 1.308 32.866 31.823 -0.441 0.000 1.000 227 V HN 0.608 nan 8.190 nan 0.000 0.433 228 L N 5.158 126.109 121.223 -0.454 0.000 2.275 228 L HA 0.573 4.913 4.340 0.000 0.000 0.288 228 L C 0.119 176.562 176.870 -0.712 0.000 1.046 228 L CA -0.048 54.355 54.840 -0.727 0.000 0.805 228 L CB 1.040 42.407 42.059 -1.153 0.000 1.193 228 L HN 0.583 nan 8.230 nan 0.000 0.426 229 N N 4.485 122.895 118.700 -0.484 0.000 2.238 229 N HA 0.382 5.122 4.740 0.000 0.000 0.302 229 N C -2.176 173.329 175.510 -0.008 0.000 1.072 229 N CA -1.543 51.436 53.050 -0.118 0.000 0.792 229 N CB 3.318 41.915 38.487 0.184 0.000 1.425 229 N HN 0.223 nan 8.380 nan 0.000 0.478 230 P HA -0.033 nan 4.420 nan 0.000 0.225 230 P C 0.421 177.798 177.300 0.129 0.000 1.156 230 P CA 0.509 63.768 63.100 0.265 0.000 0.787 230 P CB 0.433 32.253 31.700 0.200 0.000 0.802 231 S N -0.393 115.373 115.700 0.110 0.000 2.513 231 S HA 0.234 4.704 4.470 0.000 0.000 0.276 231 S C 1.256 175.882 174.600 0.044 0.000 1.254 231 S CA -0.681 57.565 58.200 0.076 0.000 1.053 231 S CB 0.753 64.004 63.200 0.084 0.000 0.958 231 S HN -0.236 nan 8.310 nan 0.000 0.491 232 V N 5.613 125.548 119.914 0.035 0.000 2.407 232 V HA -0.036 4.084 4.120 0.000 0.000 0.245 232 V C 2.672 178.757 176.094 -0.014 0.000 1.041 232 V CA 1.987 64.299 62.300 0.020 0.000 1.040 232 V CB -1.267 30.574 31.823 0.030 0.000 0.671 232 V HN 0.962 nan 8.190 nan 0.000 0.455 233 A N 0.254 123.054 122.820 -0.033 0.000 1.902 233 A HA -0.135 4.185 4.320 0.000 0.000 0.217 233 A C 2.414 179.977 177.584 -0.036 0.000 1.181 233 A CA 2.198 54.171 52.037 -0.108 0.000 0.623 233 A CB -0.756 18.016 19.000 -0.381 0.000 0.818 233 A HN 0.548 nan 8.150 nan 0.000 0.443 234 A N -1.077 121.707 122.820 -0.060 0.000 1.873 234 A HA -0.053 4.267 4.320 0.000 0.000 0.215 234 A C 2.313 179.422 177.584 -0.792 0.000 1.186 234 A CA 2.255 54.081 52.037 -0.353 0.000 0.616 234 A CB -1.370 17.489 19.000 -0.236 0.000 0.823 234 A HN 0.424 nan 8.150 nan 0.000 0.442 235 T N 0.903 115.264 114.554 -0.322 0.000 2.635 235 T HA -0.184 4.166 4.350 0.000 0.000 0.267 235 T C 1.812 176.435 174.700 -0.127 0.000 1.040 235 T CA 1.736 63.788 62.100 -0.080 0.000 1.156 235 T CB -0.541 68.379 68.868 0.087 0.000 0.863 235 T HN 0.367 nan 8.240 nan 0.000 0.430 236 L N 0.625 121.788 121.223 -0.100 0.000 2.079 236 L HA -0.047 4.293 4.340 0.000 0.000 0.210 236 L C 3.013 179.816 176.870 -0.111 0.000 1.081 236 L CA 1.312 56.118 54.840 -0.057 0.000 0.752 236 L CB -1.023 41.018 42.059 -0.030 0.000 0.896 236 L HN 0.386 nan 8.230 nan 0.000 0.433 237 G N -0.276 108.379 108.800 -0.240 0.000 2.432 237 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 237 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 237 G C 1.275 176.028 174.900 -0.244 0.000 1.135 237 G CA 0.350 45.286 45.100 -0.273 0.000 0.767 237 G HN 0.204 nan 8.290 nan 0.000 0.550 238 F N 1.771 121.593 119.950 -0.213 0.000 2.234 238 F HA 0.100 4.627 4.527 0.000 0.000 0.299 238 F C 2.757 178.453 175.800 -0.174 0.000 1.087 238 F CA 0.162 57.949 58.000 -0.355 0.000 1.340 238 F CB -0.944 37.401 39.000 -1.092 0.000 1.031 238 F HN 0.162 nan 8.300 nan 0.000 0.500 239 G N 0.010 108.847 108.800 0.061 0.000 2.480 239 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 239 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 239 G C 1.966 176.919 174.900 0.087 0.000 1.200 239 G CA 1.259 46.418 45.100 0.097 0.000 0.782 239 G HN 0.450 nan 8.290 nan 0.000 0.554 240 A N -0.195 122.663 122.820 0.063 0.000 1.877 240 A HA -0.044 4.276 4.320 0.000 0.000 0.216 240 A C 2.260 179.898 177.584 0.090 0.000 1.186 240 A CA 1.831 53.903 52.037 0.058 0.000 0.620 240 A CB -0.829 18.192 19.000 0.035 0.000 0.822 240 A HN 0.527 nan 8.150 nan 0.000 0.443 241 Y N -0.169 120.132 120.300 0.002 0.000 2.114 241 Y HA -0.242 4.309 4.550 0.000 0.000 0.284 241 Y C 2.382 178.343 175.900 0.102 0.000 1.143 241 Y CA 2.233 60.353 58.100 0.033 0.000 1.135 241 Y CB -0.176 38.298 38.460 0.024 0.000 0.980 241 Y HN 0.205 nan 8.280 nan 0.000 0.499 242 M N -0.403 119.260 119.600 0.104 0.000 2.267 242 M HA -0.208 4.272 4.480 0.000 0.000 0.263 242 M C 2.458 178.770 176.300 0.020 0.000 1.063 242 M CA 1.627 56.959 55.300 0.052 0.000 1.090 242 M CB -1.469 31.221 32.600 0.150 0.000 1.392 242 M HN 0.375 nan 8.290 nan 0.000 0.422 243 S N 1.385 117.094 115.700 0.015 0.000 2.335 243 S HA -0.147 4.323 4.470 0.000 0.000 0.216 243 S C 1.681 176.255 174.600 -0.044 0.000 1.032 243 S CA 1.602 59.805 58.200 0.006 0.000 1.000 243 S CB -0.096 63.116 63.200 0.020 0.000 0.928 243 S HN 0.622 nan 8.310 nan 0.000 0.434 244 K N 0.080 120.431 120.400 -0.082 0.000 2.458 244 K HA 0.399 4.719 4.320 0.000 0.000 0.194 244 K C 0.948 177.431 176.600 -0.194 0.000 1.024 244 K CA 0.676 56.900 56.287 -0.106 0.000 1.108 244 K CB 0.201 32.658 32.500 -0.071 0.000 0.846 244 K HN 0.320 nan 8.250 nan 0.000 0.518 245 A N 0.342 122.977 122.820 -0.308 0.000 2.474 245 A HA 0.167 4.487 4.320 0.000 0.000 0.221 245 A C 0.660 177.934 177.584 -0.515 0.000 1.298 245 A CA -0.398 51.362 52.037 -0.462 0.000 1.008 245 A CB 0.147 18.609 19.000 -0.897 0.000 1.217 245 A HN 0.409 nan 8.150 nan 0.000 0.553 246 H N -0.826 118.111 119.070 -0.222 0.000 3.182 246 H HA 0.208 4.764 4.556 0.000 0.000 0.254 246 H C 1.157 176.445 175.328 -0.066 0.000 1.197 246 H CA 0.190 56.169 56.048 -0.115 0.000 1.061 246 H CB 0.608 30.322 29.762 -0.081 0.000 1.722 246 H HN 0.574 nan 8.280 nan 0.000 0.662 247 G N 2.398 111.200 108.800 0.003 0.000 2.412 247 G HA2 -0.274 3.686 3.960 0.000 0.000 0.297 247 G HA3 -0.274 3.686 3.960 0.000 0.000 0.297 247 G C 0.133 175.054 174.900 0.036 0.000 0.965 247 G CA 1.025 46.128 45.100 0.006 0.000 1.134 247 G HN 0.540 nan 8.290 nan 0.000 0.511 248 I N -0.596 120.007 120.570 0.055 0.000 2.622 248 I HA 0.259 4.430 4.170 0.000 0.000 0.283 248 I C -1.294 174.868 176.117 0.075 0.000 1.202 248 I CA -0.965 60.373 61.300 0.062 0.000 1.075 248 I CB 1.096 39.140 38.000 0.073 0.000 1.274 248 I HN -0.020 nan 8.210 nan 0.000 0.450 249 D N 10.294 130.733 120.400 0.064 0.000 2.344 249 D HA 0.251 4.891 4.640 0.000 0.000 0.253 249 D C -2.202 174.156 176.300 0.097 0.000 1.255 249 D CA -0.555 53.492 54.000 0.078 0.000 0.894 249 D CB 0.860 41.694 40.800 0.058 0.000 1.067 249 D HN 0.334 nan 8.370 nan 0.000 0.492 250 P HA 0.112 nan 4.420 nan 0.000 0.278 250 P C -0.468 176.924 177.300 0.153 0.000 1.266 250 P CA -0.727 62.469 63.100 0.159 0.000 0.807 250 P CB 1.000 32.873 31.700 0.288 0.000 1.094 251 N N 0.745 119.522 118.700 0.129 0.000 2.530 251 N HA 0.228 4.968 4.740 0.000 0.000 0.273 251 N C -0.210 175.398 175.510 0.163 0.000 1.173 251 N CA 0.067 53.191 53.050 0.123 0.000 0.967 251 N CB 0.359 38.913 38.487 0.110 0.000 1.109 251 N HN 0.315 nan 8.380 nan 0.000 0.453 252 I N 2.065 122.723 120.570 0.146 0.000 2.465 252 I HA 0.353 4.523 4.170 0.000 0.000 0.291 252 I C 0.166 176.356 176.117 0.122 0.000 1.014 252 I CA -0.462 60.934 61.300 0.160 0.000 1.093 252 I CB 1.544 39.628 38.000 0.140 0.000 1.267 252 I HN 0.272 nan 8.210 nan 0.000 0.431 253 R N 3.987 124.560 120.500 0.122 0.000 2.483 253 R HA 0.670 5.011 4.340 0.000 0.000 0.303 253 R C -0.590 175.763 176.300 0.089 0.000 0.987 253 R CA -0.531 55.629 56.100 0.100 0.000 0.881 253 R CB 2.484 32.847 30.300 0.105 0.000 1.177 253 R HN 0.828 nan 8.270 nan 0.000 0.451 254 T N -2.459 112.140 114.554 0.075 0.000 2.787 254 T HA 0.344 4.694 4.350 0.000 0.000 0.297 254 T C 0.984 175.717 174.700 0.055 0.000 1.221 254 T CA -0.443 61.694 62.100 0.062 0.000 1.006 254 T CB 1.607 70.506 68.868 0.052 0.000 1.328 254 T HN 0.408 nan 8.240 nan 0.000 0.509 255 G N -0.063 108.763 108.800 0.044 0.000 2.408 255 G HA2 -0.042 3.919 3.960 0.000 0.000 0.217 255 G HA3 -0.042 3.919 3.960 0.000 0.000 0.217 255 G C 1.242 176.166 174.900 0.040 0.000 1.150 255 G CA 1.068 46.193 45.100 0.042 0.000 0.776 255 G HN 0.658 nan 8.290 nan 0.000 0.542 256 V N -0.441 119.493 119.914 0.034 0.000 2.407 256 V HA 0.178 4.298 4.120 0.000 0.000 0.245 256 V C 1.392 177.508 176.094 0.036 0.000 1.041 256 V CA 1.107 63.426 62.300 0.032 0.000 1.040 256 V CB -0.241 31.598 31.823 0.027 0.000 0.671 256 V HN 0.221 nan 8.190 nan 0.000 0.455 257 R N -1.047 119.477 120.500 0.041 0.000 2.808 257 R HA 0.560 4.900 4.340 0.000 0.000 0.272 257 R C -1.502 174.830 176.300 0.053 0.000 0.995 257 R CA -0.273 55.853 56.100 0.043 0.000 0.917 257 R CB 2.464 32.788 30.300 0.039 0.000 1.217 257 R HN 0.239 nan 8.270 nan 0.000 0.471 258 T N 3.149 117.735 114.554 0.053 0.000 2.928 258 T HA 0.520 4.870 4.350 0.000 0.000 0.296 258 T C -0.763 173.972 174.700 0.059 0.000 1.000 258 T CA -0.458 61.678 62.100 0.061 0.000 0.989 258 T CB 0.987 69.890 68.868 0.058 0.000 1.005 258 T HN 0.368 nan 8.240 nan 0.000 0.442 259 I N 2.866 123.478 120.570 0.069 0.000 2.476 259 I HA 0.297 4.467 4.170 0.000 0.000 0.281 259 I C -0.203 175.955 176.117 0.068 0.000 1.040 259 I CA -0.723 60.615 61.300 0.064 0.000 1.094 259 I CB 1.974 40.014 38.000 0.068 0.000 1.219 259 I HN 0.475 nan 8.210 nan 0.000 0.450 260 T N 3.010 117.597 114.554 0.056 0.000 2.832 260 T HA 0.194 4.544 4.350 0.000 0.000 0.313 260 T C 1.143 175.869 174.700 0.044 0.000 1.035 260 T CA -0.450 61.681 62.100 0.053 0.000 0.950 260 T CB 0.895 69.789 68.868 0.044 0.000 0.984 260 T HN 0.780 nan 8.240 nan 0.000 0.486 261 T N -0.446 114.137 114.554 0.048 0.000 3.040 261 T HA 0.372 4.722 4.350 0.000 0.000 0.252 261 T C 1.809 176.528 174.700 0.031 0.000 1.064 261 T CA 0.563 62.687 62.100 0.040 0.000 1.110 261 T CB 0.031 68.928 68.868 0.048 0.000 0.921 261 T HN 0.868 nan 8.240 nan 0.000 0.480 262 G N 1.419 110.238 108.800 0.031 0.000 2.159 262 G HA2 0.062 4.022 3.960 0.000 0.000 0.227 262 G HA3 0.062 4.022 3.960 0.000 0.000 0.227 262 G C 0.325 175.236 174.900 0.018 0.000 0.986 262 G CA -0.053 45.057 45.100 0.017 0.000 0.651 262 G HN 1.084 nan 8.290 nan 0.000 0.523 263 A N 0.737 123.577 122.820 0.033 0.000 2.386 263 A HA 0.664 4.984 4.320 0.000 0.000 0.246 263 A C -0.000 177.604 177.584 0.034 0.000 1.089 263 A CA -0.088 51.970 52.037 0.035 0.000 0.790 263 A CB 0.395 19.424 19.000 0.049 0.000 1.042 263 A HN 0.188 nan 8.150 nan 0.000 0.497 264 P HA 0.131 nan 4.420 nan 0.000 0.245 264 P C -0.260 177.074 177.300 0.057 0.000 1.212 264 P CA 0.880 64.005 63.100 0.042 0.000 0.774 264 P CB -0.024 31.701 31.700 0.041 0.000 0.999 265 I N -0.474 120.111 120.570 0.025 0.000 2.509 265 I HA 0.306 4.476 4.170 0.000 0.000 0.293 265 I C -0.322 175.748 176.117 -0.079 0.000 1.020 265 I CA -0.452 60.807 61.300 -0.068 0.000 1.088 265 I CB 2.474 40.386 38.000 -0.147 0.000 1.267 265 I HN -0.336 nan 8.210 nan 0.000 0.430 266 T N 4.592 119.042 114.554 -0.173 0.000 2.879 266 T HA 0.492 4.842 4.350 0.000 0.000 0.290 266 T C -1.068 173.433 174.700 -0.331 0.000 0.993 266 T CA -0.546 61.488 62.100 -0.110 0.000 0.975 266 T CB 0.918 69.842 68.868 0.094 0.000 0.981 266 T HN 0.183 nan 8.240 nan 0.000 0.439 267 Y N 1.528 121.826 120.300 -0.003 0.000 2.331 267 Y HA 0.621 5.171 4.550 0.000 0.000 0.338 267 Y C 0.674 176.577 175.900 0.005 0.000 0.992 267 Y CA -0.392 57.703 58.100 -0.008 0.000 1.121 267 Y CB 1.869 40.400 38.460 0.118 0.000 1.184 267 Y HN 0.623 nan 8.280 nan 0.000 0.469 268 S N 1.661 117.409 115.700 0.081 0.000 2.556 268 S HA 0.552 5.022 4.470 0.000 0.000 0.271 268 S C -0.598 173.978 174.600 -0.041 0.000 1.135 268 S CA -0.774 57.447 58.200 0.035 0.000 0.858 268 S CB 0.987 64.193 63.200 0.010 0.000 1.114 268 S HN 0.693 nan 8.310 nan 0.000 0.468 269 T N 1.782 116.338 114.554 0.003 0.000 2.882 269 T HA 0.392 4.742 4.350 0.000 0.000 0.287 269 T C 0.765 175.444 174.700 -0.035 0.000 1.014 269 T CA -0.180 61.906 62.100 -0.023 0.000 1.049 269 T CB 0.237 69.132 68.868 0.045 0.000 1.001 269 T HN 0.621 nan 8.240 nan 0.000 0.525 270 Y N 1.386 121.693 120.300 0.012 0.000 2.224 270 Y HA 0.077 4.627 4.550 0.000 0.000 0.289 270 Y C 2.794 178.701 175.900 0.012 0.000 1.146 270 Y CA 1.757 59.862 58.100 0.007 0.000 1.182 270 Y CB -1.029 37.402 38.460 -0.050 0.000 0.983 270 Y HN 0.905 nan 8.280 nan 0.000 0.524 271 G N -0.242 108.649 108.800 0.151 0.000 2.459 271 G HA2 -0.340 3.620 3.960 0.000 0.000 0.217 271 G HA3 -0.340 3.620 3.960 0.000 0.000 0.217 271 G C 1.699 176.653 174.900 0.091 0.000 1.183 271 G CA 1.353 46.511 45.100 0.096 0.000 0.776 271 G HN 0.223 nan 8.290 nan 0.000 0.552 272 K N 0.208 120.668 120.400 0.100 0.000 2.147 272 K HA -0.023 4.297 4.320 0.000 0.000 0.205 272 K C 2.013 178.672 176.600 0.099 0.000 1.049 272 K CA 0.838 57.184 56.287 0.098 0.000 0.936 272 K CB -0.673 31.881 32.500 0.091 0.000 0.722 272 K HN 0.266 nan 8.250 nan 0.000 0.446 273 F N 0.693 120.616 119.950 -0.045 0.000 2.102 273 F HA -0.096 4.431 4.527 0.000 0.000 0.298 273 F C 1.503 177.250 175.800 -0.088 0.000 1.105 273 F CA 1.487 59.452 58.000 -0.059 0.000 1.239 273 F CB -0.241 38.714 39.000 -0.076 0.000 0.991 273 F HN -0.019 nan 8.300 nan 0.000 0.474 274 L N 0.041 121.119 121.223 -0.241 0.000 2.056 274 L HA -0.144 4.196 4.340 0.000 0.000 0.207 274 L C 2.741 179.446 176.870 -0.275 0.000 1.078 274 L CA 1.175 55.719 54.840 -0.494 0.000 0.749 274 L CB -1.223 40.216 42.059 -1.033 0.000 0.901 274 L HN 0.215 nan 8.230 nan 0.000 0.433 275 A N -0.834 121.954 122.820 -0.053 0.000 2.178 275 A HA -0.174 4.146 4.320 0.000 0.000 0.218 275 A C 1.528 179.127 177.584 0.024 0.000 1.157 275 A CA 1.489 53.603 52.037 0.129 0.000 0.689 275 A CB -0.353 18.776 19.000 0.214 0.000 0.787 275 A HN 0.351 nan 8.150 nan 0.000 0.465 276 D N -1.531 118.826 120.400 -0.071 0.000 2.349 276 D HA 0.281 4.921 4.640 0.000 0.000 0.214 276 D C 1.331 177.552 176.300 -0.131 0.000 1.063 276 D CA 1.025 54.982 54.000 -0.071 0.000 0.847 276 D CB 0.361 41.131 40.800 -0.050 0.000 0.933 276 D HN 0.544 nan 8.370 nan 0.000 0.513 277 G N -0.016 108.669 108.800 -0.192 0.000 2.176 277 G HA2 -0.097 3.863 3.960 0.000 0.000 0.232 277 G HA3 -0.097 3.863 3.960 0.000 0.000 0.232 277 G C 0.885 175.592 174.900 -0.321 0.000 0.986 277 G CA 0.114 45.100 45.100 -0.191 0.000 0.643 277 G HN 0.810 nan 8.290 nan 0.000 0.522 278 G N -1.320 107.085 108.800 -0.657 0.000 2.488 278 G HA2 0.000 3.960 3.960 0.000 0.000 0.237 278 G HA3 0.000 3.960 3.960 0.000 0.000 0.237 278 G C 0.553 175.123 174.900 -0.550 0.000 1.209 278 G CA 0.264 44.758 45.100 -1.010 0.000 0.929 278 G HN 1.580 nan 8.290 nan 0.000 0.578 279 C N 1.098 120.356 119.300 -0.071 0.000 2.644 279 C HA 0.606 5.067 4.460 0.000 0.000 0.417 279 C C 1.191 176.233 174.990 0.086 0.000 1.304 279 C CA 0.436 59.557 59.018 0.172 0.000 2.035 279 C CB 0.316 28.173 27.740 0.194 0.000 2.673 279 C HN 0.771 nan 8.230 nan 0.000 0.602 280 S N 1.234 117.021 115.700 0.144 0.000 2.565 280 S HA 0.556 5.026 4.470 0.000 0.000 0.290 280 S C 0.453 175.086 174.600 0.055 0.000 1.150 280 S CA -0.381 57.865 58.200 0.077 0.000 1.058 280 S CB 1.402 64.648 63.200 0.076 0.000 1.032 280 S HN 1.054 nan 8.310 nan 0.000 0.510 281 G N 0.650 109.461 108.800 0.018 0.000 2.298 281 G HA2 0.408 4.368 3.960 0.000 0.000 0.263 281 G HA3 0.408 4.368 3.960 0.000 0.000 0.263 281 G C 1.058 175.954 174.900 -0.007 0.000 1.229 281 G CA 0.029 45.133 45.100 0.006 0.000 0.976 281 G HN 1.386 nan 8.290 nan 0.000 0.459 282 G N 1.224 110.025 108.800 0.002 0.000 2.321 282 G HA2 -0.010 3.950 3.960 0.000 0.000 0.287 282 G HA3 -0.010 3.950 3.960 0.000 0.000 0.287 282 G C 1.200 176.062 174.900 -0.062 0.000 1.018 282 G CA 0.808 45.901 45.100 -0.012 0.000 0.855 282 G HN 1.604 nan 8.290 nan 0.000 0.507 283 A N -1.483 121.289 122.820 -0.080 0.000 1.975 283 A HA 0.555 4.875 4.320 0.000 0.000 0.215 283 A C 0.728 177.948 177.584 -0.606 0.000 1.170 283 A CA 1.286 53.132 52.037 -0.319 0.000 0.656 283 A CB 0.222 19.073 19.000 -0.249 0.000 0.821 283 A HN 0.833 nan 8.150 nan 0.000 0.449 284 Y N -2.049 118.257 120.300 0.010 0.000 2.562 284 Y HA 0.386 4.936 4.550 0.000 0.000 0.345 284 Y C 0.134 176.033 175.900 -0.001 0.000 1.045 284 Y CA -1.132 56.966 58.100 -0.004 0.000 1.028 284 Y CB 1.416 39.859 38.460 -0.029 0.000 1.297 284 Y HN 0.016 nan 8.280 nan 0.000 0.463 285 D N 0.964 121.462 120.400 0.163 0.000 2.277 285 D HA 0.190 4.831 4.640 0.000 0.000 0.209 285 D C 0.003 176.284 176.300 -0.032 0.000 0.970 285 D CA 1.331 55.384 54.000 0.089 0.000 0.874 285 D CB 0.873 41.783 40.800 0.185 0.000 0.982 285 D HN 0.348 nan 8.370 nan 0.000 0.504 286 I N 1.091 121.613 120.570 -0.080 0.000 2.582 286 I HA 0.344 4.514 4.170 0.000 0.000 0.292 286 I C -0.656 175.339 176.117 -0.204 0.000 1.066 286 I CA -0.663 60.496 61.300 -0.235 0.000 1.053 286 I CB 2.934 40.636 38.000 -0.497 0.000 1.241 286 I HN -0.335 nan 8.210 nan 0.000 0.421 287 I N 6.430 126.872 120.570 -0.214 0.000 2.418 287 I HA 0.437 4.607 4.170 0.000 0.000 0.287 287 I C -0.605 175.366 176.117 -0.243 0.000 1.008 287 I CA -0.484 60.661 61.300 -0.259 0.000 1.104 287 I CB 2.022 39.898 38.000 -0.207 0.000 1.264 287 I HN 0.374 nan 8.210 nan 0.000 0.438 288 I N 5.697 126.110 120.570 -0.263 0.000 2.328 288 I HA 0.226 4.396 4.170 0.000 0.000 0.287 288 I C -0.288 175.723 176.117 -0.178 0.000 1.012 288 I CA -0.383 60.803 61.300 -0.191 0.000 1.195 288 I CB 1.256 39.163 38.000 -0.155 0.000 1.350 288 I HN 0.580 nan 8.210 nan 0.000 0.464 289 C N 5.227 124.467 119.300 -0.100 0.000 2.311 289 C HA 0.149 4.609 4.460 0.000 0.000 0.357 289 C C 0.684 175.720 174.990 0.077 0.000 1.086 289 C CA -0.504 58.524 59.018 0.015 0.000 1.486 289 C CB -1.451 26.329 27.740 0.067 0.000 1.974 289 C HN 0.579 nan 8.230 nan 0.000 0.508 290 D N 2.182 122.608 120.400 0.043 0.000 2.362 290 D HA 0.067 4.707 4.640 0.000 0.000 0.242 290 D C 0.744 177.150 176.300 0.177 0.000 1.132 290 D CA 0.582 54.634 54.000 0.088 0.000 0.907 290 D CB 0.673 41.498 40.800 0.042 0.000 1.195 290 D HN 0.572 nan 8.370 nan 0.000 0.429 291 E N 0.803 121.106 120.200 0.173 0.000 2.328 291 E HA -0.226 4.124 4.350 0.000 0.000 0.233 291 E C 1.020 177.556 176.600 -0.106 0.000 1.219 291 E CA 0.531 57.002 56.400 0.118 0.000 0.717 291 E CB -2.637 27.116 29.700 0.087 0.000 1.210 291 E HN 0.540 nan 8.360 nan 0.000 0.381 292 C N -0.534 118.803 119.300 0.060 0.000 2.493 292 C HA 0.050 4.510 4.460 0.000 0.000 0.318 292 C C 1.824 176.822 174.990 0.013 0.000 1.411 292 C CA 0.242 59.274 59.018 0.024 0.000 1.589 292 C CB -1.543 26.249 27.740 0.087 0.000 1.595 292 C HN 0.567 nan 8.230 nan 0.000 0.600 293 H N -1.592 117.511 119.070 0.055 0.000 2.654 293 H HA 0.194 4.750 4.556 0.000 0.000 0.264 293 H C 0.550 175.882 175.328 0.006 0.000 0.954 293 H CA 0.120 56.189 56.048 0.036 0.000 1.199 293 H CB -0.631 29.142 29.762 0.018 0.000 1.446 293 H HN 0.396 nan 8.280 nan 0.000 0.516 294 S N 2.445 117.806 115.700 -0.565 0.000 2.525 294 S HA 0.047 4.517 4.470 0.000 0.000 0.285 294 S C 0.968 175.409 174.600 -0.266 0.000 1.283 294 S CA 0.528 58.516 58.200 -0.353 0.000 1.072 294 S CB 0.632 63.626 63.200 -0.344 0.000 0.867 294 S HN 0.651 nan 8.310 nan 0.000 0.492 295 T N -0.802 113.608 114.554 -0.240 0.000 3.258 295 T HA 0.139 4.489 4.350 0.000 0.000 0.263 295 T C -0.026 174.438 174.700 -0.394 0.000 0.983 295 T CA -0.856 61.004 62.100 -0.399 0.000 0.907 295 T CB -0.477 68.181 68.868 -0.350 0.000 1.096 295 T HN 0.682 nan 8.240 nan 0.000 0.556 296 D N 1.011 121.223 120.400 -0.313 0.000 2.264 296 D HA 0.142 4.782 4.640 0.000 0.000 0.249 296 D C 1.332 177.436 176.300 -0.326 0.000 1.070 296 D CA -0.218 53.620 54.000 -0.269 0.000 0.912 296 D CB 1.892 42.578 40.800 -0.190 0.000 1.193 296 D HN 0.225 nan 8.370 nan 0.000 0.427 297 S N 2.071 117.595 115.700 -0.294 0.000 2.380 297 S HA -0.273 4.197 4.470 0.000 0.000 0.229 297 S C 1.763 176.211 174.600 -0.252 0.000 1.043 297 S CA 1.842 59.868 58.200 -0.291 0.000 1.038 297 S CB -1.079 61.974 63.200 -0.246 0.000 0.872 297 S HN 0.639 nan 8.310 nan 0.000 0.456 298 T N 1.862 116.309 114.554 -0.178 0.000 2.746 298 T HA -0.077 4.273 4.350 0.000 0.000 0.267 298 T C 2.007 176.544 174.700 -0.270 0.000 1.039 298 T CA 1.950 63.977 62.100 -0.121 0.000 1.142 298 T CB -0.972 67.879 68.868 -0.029 0.000 0.866 298 T HN 0.633 nan 8.240 nan 0.000 0.444 299 T N 2.370 116.688 114.554 -0.393 0.000 2.777 299 T HA -0.006 4.344 4.350 0.000 0.000 0.266 299 T C 1.948 176.258 174.700 -0.649 0.000 1.040 299 T CA 0.675 62.319 62.100 -0.761 0.000 1.141 299 T CB -0.232 68.270 68.868 -0.610 0.000 0.868 299 T HN 0.187 nan 8.240 nan 0.000 0.444 300 I N 1.139 121.391 120.570 -0.531 0.000 2.142 300 I HA -0.083 4.087 4.170 0.000 0.000 0.240 300 I C 2.394 178.247 176.117 -0.440 0.000 1.078 300 I CA 1.175 62.089 61.300 -0.642 0.000 1.343 300 I CB -1.407 36.094 38.000 -0.831 0.000 1.046 300 I HN 0.244 nan 8.210 nan 0.000 0.405 301 L N 0.508 121.523 121.223 -0.347 0.000 2.042 301 L HA -0.172 4.168 4.340 0.000 0.000 0.210 301 L C 2.554 179.342 176.870 -0.137 0.000 1.076 301 L CA 1.670 56.373 54.840 -0.228 0.000 0.749 301 L CB -0.761 41.181 42.059 -0.195 0.000 0.893 301 L HN 0.309 nan 8.230 nan 0.000 0.432 302 G N -0.088 108.616 108.800 -0.159 0.000 2.433 302 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 302 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 302 G C 1.511 176.458 174.900 0.079 0.000 1.186 302 G CA 0.758 45.888 45.100 0.050 0.000 0.779 302 G HN 0.327 nan 8.290 nan 0.000 0.543 303 I N 1.361 121.883 120.570 -0.080 0.000 2.286 303 I HA -0.098 4.073 4.170 0.000 0.000 0.248 303 I C 3.051 179.248 176.117 0.133 0.000 1.115 303 I CA 0.934 62.268 61.300 0.056 0.000 1.392 303 I CB -0.483 37.562 38.000 0.075 0.000 1.065 303 I HN 0.268 nan 8.210 nan 0.000 0.418 304 G N 0.423 109.312 108.800 0.148 0.000 2.418 304 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 304 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 304 G C 1.644 176.606 174.900 0.104 0.000 1.158 304 G CA 1.345 46.538 45.100 0.154 0.000 0.771 304 G HN 0.268 nan 8.290 nan 0.000 0.545 305 T N 0.932 115.545 114.554 0.099 0.000 2.652 305 T HA -0.149 4.202 4.350 0.000 0.000 0.267 305 T C 2.547 177.348 174.700 0.168 0.000 1.039 305 T CA 1.415 63.590 62.100 0.125 0.000 1.153 305 T CB -0.388 68.583 68.868 0.173 0.000 0.863 305 T HN 0.054 nan 8.240 nan 0.000 0.428 306 V N 1.619 121.652 119.914 0.198 0.000 2.255 306 V HA -0.141 3.979 4.120 0.000 0.000 0.247 306 V C 2.441 178.593 176.094 0.098 0.000 1.051 306 V CA 1.605 63.986 62.300 0.136 0.000 1.018 306 V CB -0.728 31.109 31.823 0.024 0.000 0.641 306 V HN 0.456 nan 8.190 nan 0.000 0.445 307 L N 0.086 121.366 121.223 0.096 0.000 2.549 307 L HA -0.164 4.176 4.340 0.000 0.000 0.230 307 L C 1.939 178.844 176.870 0.058 0.000 1.162 307 L CA 1.535 56.436 54.840 0.102 0.000 0.834 307 L CB -0.454 41.657 42.059 0.088 0.000 0.947 307 L HN 0.438 nan 8.230 nan 0.000 0.452 308 D N -1.286 119.139 120.400 0.041 0.000 2.423 308 D HA -0.061 4.580 4.640 0.000 0.000 0.212 308 D C 1.896 178.177 176.300 -0.032 0.000 1.060 308 D CA 0.524 54.528 54.000 0.006 0.000 0.872 308 D CB 0.446 41.262 40.800 0.027 0.000 1.012 308 D HN 0.257 nan 8.370 nan 0.000 0.503 309 Q N -0.635 119.156 119.800 -0.015 0.000 2.280 309 Q HA 0.369 4.710 4.340 0.000 0.000 0.244 309 Q C 1.888 177.851 176.000 -0.063 0.000 0.847 309 Q CA 0.337 56.123 55.803 -0.028 0.000 0.945 309 Q CB 0.705 29.459 28.738 0.026 0.000 1.115 309 Q HN 0.164 nan 8.270 nan 0.000 0.513 310 A N 2.389 125.169 122.820 -0.067 0.000 1.859 310 A HA -0.339 3.981 4.320 0.000 0.000 0.218 310 A C 1.990 179.437 177.584 -0.228 0.000 1.209 310 A CA 2.161 54.157 52.037 -0.068 0.000 0.639 310 A CB -0.671 18.370 19.000 0.068 0.000 0.835 310 A HN 0.450 nan 8.150 nan 0.000 0.450 311 E N -1.275 118.511 120.200 -0.690 0.000 2.038 311 E HA -0.185 4.165 4.350 0.000 0.000 0.195 311 E C 2.046 178.485 176.600 -0.268 0.000 1.000 311 E CA 1.830 57.820 56.400 -0.684 0.000 0.803 311 E CB -0.286 28.759 29.700 -1.092 0.000 0.750 311 E HN 0.562 nan 8.360 nan 0.000 0.448 312 T N 0.380 114.799 114.554 -0.224 0.000 2.803 312 T HA -0.145 4.205 4.350 0.000 0.000 0.269 312 T C 1.672 176.334 174.700 -0.064 0.000 1.052 312 T CA 1.218 63.249 62.100 -0.114 0.000 1.136 312 T CB -0.239 68.576 68.868 -0.090 0.000 0.864 312 T HN 0.339 nan 8.240 nan 0.000 0.467 313 A N 0.190 122.979 122.820 -0.052 0.000 2.206 313 A HA 0.480 4.800 4.320 0.000 0.000 0.211 313 A C 1.940 179.531 177.584 0.011 0.000 1.158 313 A CA 0.993 53.029 52.037 -0.001 0.000 0.761 313 A CB -0.597 18.427 19.000 0.040 0.000 0.801 313 A HN 0.765 nan 8.150 nan 0.000 0.473 314 G N -2.386 106.411 108.800 -0.004 0.000 2.144 314 G HA2 0.158 4.118 3.960 0.000 0.000 0.218 314 G HA3 0.158 4.118 3.960 0.000 0.000 0.218 314 G C 0.294 175.229 174.900 0.058 0.000 0.988 314 G CA 0.157 45.270 45.100 0.022 0.000 0.659 314 G HN 1.500 nan 8.290 nan 0.000 0.522 315 A N -0.284 122.583 122.820 0.077 0.000 2.354 315 A HA 0.793 5.114 4.320 0.000 0.000 0.269 315 A C 1.166 178.866 177.584 0.193 0.000 1.109 315 A CA 0.373 52.484 52.037 0.122 0.000 0.800 315 A CB 0.479 19.562 19.000 0.137 0.000 1.045 315 A HN 0.369 nan 8.150 nan 0.000 0.489 316 R N -0.052 120.508 120.500 0.100 0.000 2.206 316 R HA 0.224 4.564 4.340 0.000 0.000 0.198 316 R C -0.659 175.600 176.300 -0.068 0.000 0.986 316 R CA 0.360 56.500 56.100 0.067 0.000 1.029 316 R CB 0.181 30.483 30.300 0.002 0.000 0.966 316 R HN 0.575 nan 8.270 nan 0.000 0.487 317 L N 0.570 121.707 121.223 -0.145 0.000 2.470 317 L HA 0.403 4.743 4.340 0.000 0.000 0.268 317 L C -1.438 175.283 176.870 -0.248 0.000 0.964 317 L CA -0.678 53.986 54.840 -0.292 0.000 0.839 317 L CB 2.287 44.111 42.059 -0.391 0.000 1.276 317 L HN -0.326 nan 8.230 nan 0.000 0.403 318 V N 5.547 125.292 119.914 -0.281 0.000 2.459 318 V HA 0.628 4.748 4.120 0.000 0.000 0.295 318 V C -0.550 175.401 176.094 -0.239 0.000 1.029 318 V CA -0.595 61.594 62.300 -0.184 0.000 0.874 318 V CB 1.969 33.755 31.823 -0.061 0.000 0.985 318 V HN 0.528 nan 8.190 nan 0.000 0.438 319 V N 6.398 126.190 119.914 -0.203 0.000 2.448 319 V HA 0.465 4.586 4.120 0.000 0.000 0.295 319 V C -0.270 175.739 176.094 -0.141 0.000 1.025 319 V CA -0.559 61.632 62.300 -0.182 0.000 0.859 319 V CB 1.838 33.585 31.823 -0.127 0.000 0.988 319 V HN 0.631 nan 8.190 nan 0.000 0.431 320 L N 4.929 126.047 121.223 -0.175 0.000 2.272 320 L HA 0.733 5.073 4.340 0.000 0.000 0.284 320 L C 0.392 177.287 176.870 0.041 0.000 1.045 320 L CA -0.219 54.570 54.840 -0.084 0.000 0.842 320 L CB 1.057 43.011 42.059 -0.174 0.000 1.224 320 L HN 0.733 nan 8.230 nan 0.000 0.430 321 A N 2.588 125.456 122.820 0.080 0.000 2.324 321 A HA 0.863 5.183 4.320 0.000 0.000 0.330 321 A C -0.160 177.546 177.584 0.203 0.000 1.165 321 A CA -0.404 51.716 52.037 0.139 0.000 0.813 321 A CB 1.826 20.877 19.000 0.086 0.000 1.197 321 A HN 0.549 nan 8.150 nan 0.000 0.484 322 T N -0.454 114.246 114.554 0.244 0.000 2.831 322 T HA 0.484 4.834 4.350 0.000 0.000 0.333 322 T C 0.141 174.917 174.700 0.128 0.000 1.684 322 T CA 0.426 62.665 62.100 0.231 0.000 1.049 322 T CB 0.900 69.938 68.868 0.283 0.000 1.518 322 T HN 1.596 nan 8.240 nan 0.000 0.491 323 A N 1.490 124.330 122.820 0.032 0.000 2.267 323 A HA 0.422 4.742 4.320 0.000 0.000 0.213 323 A C 0.994 178.513 177.584 -0.107 0.000 1.192 323 A CA 1.012 53.037 52.037 -0.020 0.000 0.851 323 A CB -0.120 18.869 19.000 -0.018 0.000 0.881 323 A HN 1.264 nan 8.150 nan 0.000 0.494 324 T N -0.664 113.791 114.554 -0.165 0.000 3.305 324 T HA 0.445 4.795 4.350 0.000 0.000 0.348 324 T C -3.064 171.546 174.700 -0.150 0.000 1.394 324 T CA -1.847 60.140 62.100 -0.189 0.000 1.549 324 T CB 1.231 69.946 68.868 -0.255 0.000 0.962 324 T HN 0.080 nan 8.240 nan 0.000 0.609 325 P HA 0.184 nan 4.420 nan 0.000 0.269 325 P C -1.885 175.346 177.300 -0.115 0.000 1.215 325 P CA -0.836 62.101 63.100 -0.271 0.000 0.780 325 P CB 0.497 31.797 31.700 -0.667 0.000 0.898 326 P HA -0.218 nan 4.420 nan 0.000 0.214 326 P C 0.988 178.280 177.300 -0.013 0.000 1.099 326 P CA 2.269 65.374 63.100 0.009 0.000 0.976 326 P CB -0.568 31.145 31.700 0.022 0.000 0.774 327 G N -1.076 107.704 108.800 -0.033 0.000 3.714 327 G HA2 0.404 4.364 3.960 0.000 0.000 0.276 327 G HA3 0.404 4.364 3.960 0.000 0.000 0.276 327 G C -0.470 174.401 174.900 -0.050 0.000 1.058 327 G CA 0.042 45.122 45.100 -0.032 0.000 1.700 327 G HN 0.365 nan 8.290 nan 0.000 0.605 328 S N -0.276 115.389 115.700 -0.059 0.000 2.548 328 S HA 0.689 5.159 4.470 0.000 0.000 0.286 328 S C -0.615 173.949 174.600 -0.061 0.000 1.098 328 S CA -0.839 57.319 58.200 -0.070 0.000 0.930 328 S CB 2.412 65.549 63.200 -0.105 0.000 1.070 328 S HN 0.445 nan 8.310 nan 0.000 0.480 329 V N 2.086 121.967 119.914 -0.055 0.000 2.837 329 V HA 0.542 4.662 4.120 0.000 0.000 0.310 329 V C 0.155 176.212 176.094 -0.062 0.000 1.059 329 V CA -0.304 61.965 62.300 -0.053 0.000 1.004 329 V CB 1.650 33.448 31.823 -0.042 0.000 1.045 329 V HN 1.110 nan 8.190 nan 0.000 0.465 330 T N 5.523 120.037 114.554 -0.068 0.000 2.829 330 T HA 0.318 4.668 4.350 0.000 0.000 0.293 330 T C -0.218 174.445 174.700 -0.062 0.000 0.970 330 T CA 0.409 62.462 62.100 -0.078 0.000 1.168 330 T CB 0.358 69.168 68.868 -0.096 0.000 0.911 330 T HN 0.975 nan 8.240 nan 0.000 0.535 331 V N 2.600 122.482 119.914 -0.053 0.000 2.667 331 V HA 0.715 4.835 4.120 0.000 0.000 0.308 331 V C -2.623 173.456 176.094 -0.024 0.000 1.048 331 V CA -2.867 59.410 62.300 -0.038 0.000 0.928 331 V CB 0.911 32.712 31.823 -0.037 0.000 1.004 331 V HN 0.526 nan 8.190 nan 0.000 0.444 332 P HA 0.163 nan 4.420 nan 0.000 0.266 332 P C -0.776 176.538 177.300 0.024 0.000 1.195 332 P CA 0.377 63.482 63.100 0.009 0.000 0.768 332 P CB 0.015 31.718 31.700 0.004 0.000 0.838 333 H N 5.143 124.193 119.070 -0.034 0.000 2.476 333 H HA 0.159 4.715 4.556 0.000 0.000 0.328 333 H C -1.467 173.857 175.328 -0.007 0.000 1.073 333 H CA -2.101 53.931 56.048 -0.028 0.000 1.229 333 H CB 1.663 31.398 29.762 -0.044 0.000 1.432 333 H HN 0.305 nan 8.280 nan 0.000 0.477 334 P HA -0.128 nan 4.420 nan 0.000 0.218 334 P C 0.178 177.535 177.300 0.095 0.000 1.146 334 P CA 1.223 64.306 63.100 -0.029 0.000 0.813 334 P CB 0.477 32.112 31.700 -0.109 0.000 0.778 335 N N -0.889 117.976 118.700 0.274 0.000 2.280 335 N HA 0.173 4.913 4.740 0.000 0.000 0.192 335 N C 0.269 175.885 175.510 0.177 0.000 1.109 335 N CA -0.155 53.029 53.050 0.222 0.000 0.855 335 N CB 0.160 38.791 38.487 0.239 0.000 0.974 335 N HN 0.191 nan 8.380 nan 0.000 0.482 336 I N 0.709 121.399 120.570 0.199 0.000 2.382 336 I HA 0.169 4.339 4.170 0.000 0.000 0.286 336 I C -0.290 175.908 176.117 0.135 0.000 1.002 336 I CA -0.639 60.735 61.300 0.123 0.000 1.135 336 I CB 1.834 39.855 38.000 0.034 0.000 1.288 336 I HN -0.001 nan 8.210 nan 0.000 0.448 337 E N 6.658 126.941 120.200 0.138 0.000 2.229 337 E HA 0.216 4.566 4.350 0.000 0.000 0.283 337 E C -0.774 175.948 176.600 0.204 0.000 1.030 337 E CA -0.441 56.043 56.400 0.140 0.000 0.836 337 E CB 0.950 30.715 29.700 0.108 0.000 1.068 337 E HN 0.525 nan 8.360 nan 0.000 0.401 338 E N 3.320 123.663 120.200 0.238 0.000 2.055 338 E HA 0.250 4.600 4.350 0.000 0.000 0.274 338 E C -1.027 175.773 176.600 0.332 0.000 0.949 338 E CA -0.528 56.101 56.400 0.382 0.000 0.775 338 E CB 1.677 31.623 29.700 0.410 0.000 1.097 338 E HN 0.184 nan 8.360 nan 0.000 0.404 339 V N 2.646 122.682 119.914 0.204 0.000 2.378 339 V HA 0.384 4.504 4.120 0.000 0.000 0.288 339 V C 0.413 176.302 176.094 -0.342 0.000 1.016 339 V CA -0.897 61.405 62.300 0.003 0.000 0.840 339 V CB 1.232 33.036 31.823 -0.032 0.000 0.994 339 V HN 0.759 nan 8.190 nan 0.000 0.431 340 A N 5.747 128.211 122.820 -0.594 0.000 2.466 340 A HA 0.609 4.929 4.320 0.000 0.000 0.238 340 A C -0.120 177.115 177.584 -0.581 0.000 1.074 340 A CA -0.061 51.265 52.037 -1.185 0.000 0.774 340 A CB 0.196 18.725 19.000 -0.786 0.000 1.015 340 A HN 0.811 nan 8.150 nan 0.000 0.498 341 L N 1.234 122.145 121.223 -0.520 0.000 2.399 341 L HA 0.506 4.846 4.340 0.000 0.000 0.265 341 L C 1.015 177.785 176.870 -0.167 0.000 1.089 341 L CA -0.201 54.484 54.840 -0.258 0.000 0.802 341 L CB 1.637 43.595 42.059 -0.168 0.000 1.180 341 L HN 0.989 nan 8.230 nan 0.000 0.454 342 S N -1.240 114.400 115.700 -0.100 0.000 2.855 342 S HA 0.300 4.770 4.470 0.000 0.000 0.308 342 S C 0.649 175.233 174.600 -0.027 0.000 1.077 342 S CA 0.093 58.258 58.200 -0.059 0.000 0.896 342 S CB 1.261 64.428 63.200 -0.054 0.000 1.339 342 S HN 0.603 nan 8.310 nan 0.000 0.602 343 S N -0.697 114.993 115.700 -0.016 0.000 2.558 343 S HA 0.177 4.647 4.470 0.000 0.000 0.217 343 S C 0.528 175.125 174.600 -0.006 0.000 0.975 343 S CA -0.045 58.154 58.200 -0.003 0.000 0.912 343 S CB -0.702 62.497 63.200 -0.001 0.000 0.776 343 S HN 0.663 nan 8.310 nan 0.000 0.526 344 T N 2.470 117.014 114.554 -0.017 0.000 2.794 344 T HA 0.609 4.959 4.350 0.000 0.000 0.296 344 T C 0.169 174.855 174.700 -0.023 0.000 0.949 344 T CA 0.598 62.687 62.100 -0.019 0.000 1.101 344 T CB 0.629 69.482 68.868 -0.024 0.000 0.905 344 T HN 0.802 nan 8.240 nan 0.000 0.516 345 G N 2.635 111.424 108.800 -0.017 0.000 2.343 345 G HA2 0.163 4.123 3.960 0.000 0.000 0.298 345 G HA3 0.163 4.123 3.960 0.000 0.000 0.298 345 G C 0.185 175.079 174.900 -0.010 0.000 1.644 345 G CA -0.644 44.443 45.100 -0.022 0.000 0.958 345 G HN 0.483 nan 8.290 nan 0.000 0.702 346 E N 0.194 120.385 120.200 -0.014 0.000 2.435 346 E HA 0.058 4.408 4.350 0.000 0.000 0.195 346 E C 0.863 177.465 176.600 0.003 0.000 1.029 346 E CA 0.489 56.885 56.400 -0.006 0.000 0.865 346 E CB 0.603 30.297 29.700 -0.010 0.000 0.833 346 E HN 0.536 nan 8.360 nan 0.000 0.510 347 I N 3.148 123.721 120.570 0.005 0.000 2.328 347 I HA 0.252 4.423 4.170 0.000 0.000 0.287 347 I C -2.450 173.710 176.117 0.072 0.000 1.012 347 I CA -2.583 58.733 61.300 0.027 0.000 1.195 347 I CB 1.523 39.526 38.000 0.005 0.000 1.350 347 I HN -0.286 nan 8.210 nan 0.000 0.464 348 P HA 0.128 nan 4.420 nan 0.000 0.271 348 P C -0.965 176.470 177.300 0.224 0.000 1.216 348 P CA 0.059 63.221 63.100 0.103 0.000 0.776 348 P CB 0.353 32.079 31.700 0.044 0.000 0.881 349 F N 4.267 124.234 119.950 0.028 0.000 3.051 349 F HA 0.260 4.788 4.527 0.000 0.000 0.363 349 F C -0.801 175.120 175.800 0.202 0.000 1.257 349 F CA -0.558 57.512 58.000 0.116 0.000 1.126 349 F CB 0.351 39.427 39.000 0.127 0.000 1.476 349 F HN 0.267 nan 8.300 nan 0.000 0.576 350 Y N 4.167 124.237 120.300 -0.384 0.000 3.054 350 Y HA -0.139 4.411 4.550 0.000 0.000 0.210 350 Y C 1.453 177.267 175.900 -0.144 0.000 1.212 350 Y CA 1.539 59.444 58.100 -0.324 0.000 1.118 350 Y CB -1.232 36.929 38.460 -0.498 0.000 1.292 350 Y HN 1.111 nan 8.280 nan 0.000 0.533 351 G N -2.176 106.623 108.800 -0.003 0.000 2.284 351 G HA2 -0.330 3.630 3.960 0.000 0.000 0.230 351 G HA3 -0.330 3.630 3.960 0.000 0.000 0.230 351 G C 0.672 175.600 174.900 0.047 0.000 1.021 351 G CA 0.499 45.610 45.100 0.019 0.000 0.619 351 G HN 0.403 nan 8.290 nan 0.000 0.510 352 K N 0.369 120.826 120.400 0.094 0.000 2.512 352 K HA 0.968 5.288 4.320 0.000 0.000 0.272 352 K C 0.300 176.976 176.600 0.126 0.000 1.033 352 K CA 0.346 56.690 56.287 0.095 0.000 1.096 352 K CB 0.992 33.554 32.500 0.103 0.000 1.498 352 K HN 1.151 nan 8.250 nan 0.000 0.629 353 A N -0.035 122.845 122.820 0.100 0.000 2.587 353 A HA 0.696 5.016 4.320 0.000 0.000 0.293 353 A C -1.433 176.159 177.584 0.013 0.000 1.087 353 A CA -0.649 51.436 52.037 0.080 0.000 0.692 353 A CB 0.818 19.838 19.000 0.033 0.000 1.291 353 A HN 0.448 nan 8.150 nan 0.000 0.407 354 I N 1.669 122.223 120.570 -0.027 0.000 2.362 354 I HA 0.359 4.529 4.170 0.000 0.000 0.289 354 I C -2.556 173.504 176.117 -0.094 0.000 0.994 354 I CA -2.165 59.063 61.300 -0.120 0.000 1.158 354 I CB 2.292 40.155 38.000 -0.228 0.000 1.315 354 I HN 0.300 nan 8.210 nan 0.000 0.451 355 P HA 0.285 nan 4.420 nan 0.000 0.282 355 P C 0.895 178.140 177.300 -0.093 0.000 1.262 355 P CA -0.186 62.866 63.100 -0.080 0.000 0.773 355 P CB 1.033 32.688 31.700 -0.076 0.000 0.879 356 I N 2.869 123.398 120.570 -0.070 0.000 2.194 356 I HA -0.272 3.898 4.170 0.000 0.000 0.246 356 I C 2.200 178.271 176.117 -0.077 0.000 1.093 356 I CA 1.562 62.821 61.300 -0.069 0.000 1.355 356 I CB -0.325 37.649 38.000 -0.042 0.000 1.046 356 I HN 0.525 nan 8.210 nan 0.000 0.413 357 E N 0.088 120.251 120.200 -0.062 0.000 2.463 357 E HA -0.234 4.117 4.350 0.000 0.000 0.201 357 E C 1.729 178.280 176.600 -0.081 0.000 1.045 357 E CA 1.419 57.786 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 0.318 nan 8.360 nan 0.000 0.538 358 T N 0.837 115.316 114.554 -0.125 0.000 3.067 358 T HA 0.110 4.460 4.350 0.000 0.000 0.261 358 T C 1.659 176.149 174.700 -0.351 0.000 1.110 358 T CA 0.857 62.848 62.100 -0.181 0.000 1.113 358 T CB -0.142 68.618 68.868 -0.180 0.000 0.917 358 T HN 0.496 nan 8.240 nan 0.000 0.499 359 I N -2.585 117.787 120.570 -0.331 0.000 4.310 359 I HA 0.489 4.659 4.170 0.000 0.000 0.328 359 I C 0.263 176.310 176.117 -0.116 0.000 1.406 359 I CA -0.600 60.403 61.300 -0.495 0.000 1.174 359 I CB 0.210 37.985 38.000 -0.375 0.000 1.279 359 I HN -0.158 nan 8.210 nan 0.000 0.471 360 K N 3.244 123.610 120.400 -0.058 0.000 2.171 360 K HA 0.523 4.843 4.320 0.000 0.000 0.274 360 K C 0.184 176.818 176.600 0.058 0.000 1.110 360 K CA 0.649 56.941 56.287 0.009 0.000 0.952 360 K CB -0.205 32.290 32.500 -0.008 0.000 1.309 360 K HN 0.557 nan 8.250 nan 0.000 0.414 361 G N 2.062 110.924 108.800 0.103 0.000 2.911 361 G HA2 0.286 4.246 3.960 0.000 0.000 0.686 361 G HA3 0.286 4.246 3.960 0.000 0.000 0.686 361 G C 0.009 175.017 174.900 0.181 0.000 1.136 361 G CA -0.560 44.601 45.100 0.103 0.000 0.764 361 G HN 1.139 nan 8.290 nan 0.000 0.626 362 G N 0.569 109.416 108.800 0.078 0.000 0.000 362 G HA2 0.309 4.269 3.960 0.000 0.000 0.000 362 G HA3 0.309 4.269 3.960 0.000 0.000 0.000 362 G C -0.370 174.404 174.900 -0.210 0.000 0.000 362 G CA 0.057 45.135 45.100 -0.037 0.000 0.000 362 G HN 1.328 nan 8.290 nan 0.000 0.000 363 R N 0.633 120.884 120.500 -0.415 0.000 2.338 363 R HA 0.638 4.978 4.340 0.000 0.000 0.317 363 R C -0.611 175.367 176.300 -0.537 0.000 0.968 363 R CA -0.804 55.126 56.100 -0.284 0.000 0.849 363 R CB 1.316 31.543 30.300 -0.122 0.000 1.128 363 R HN 0.623 nan 8.270 nan 0.000 0.448 364 H N 2.248 121.456 119.070 0.231 0.000 2.851 364 H HA 0.321 4.877 4.556 0.000 0.000 0.372 364 H C -1.272 173.923 175.328 -0.221 0.000 1.158 364 H CA -0.948 55.131 56.048 0.051 0.000 1.159 364 H CB 2.438 32.185 29.762 -0.026 0.000 1.757 364 H HN 0.219 nan 8.280 nan 0.000 0.546 365 L N 3.226 124.160 121.223 -0.481 0.000 2.325 365 L HA 0.487 4.827 4.340 0.000 0.000 0.281 365 L C -1.096 175.489 176.870 -0.475 0.000 1.004 365 L CA -0.349 53.999 54.840 -0.819 0.000 0.823 365 L CB 0.756 41.849 42.059 -1.610 0.000 1.236 365 L HN 0.502 nan 8.230 nan 0.000 0.415 366 I N 5.566 125.910 120.570 -0.377 0.000 2.355 366 I HA 0.310 4.481 4.170 0.000 0.000 0.288 366 I C -0.836 175.187 176.117 -0.156 0.000 0.999 366 I CA -0.347 60.827 61.300 -0.209 0.000 1.163 366 I CB 1.100 39.021 38.000 -0.132 0.000 1.316 366 I HN 0.463 nan 8.210 nan 0.000 0.454 367 F N 5.056 125.061 119.950 0.092 0.000 2.420 367 F HA 0.322 4.849 4.527 0.000 0.000 0.352 367 F C 0.318 176.230 175.800 0.187 0.000 1.108 367 F CA -0.167 57.907 58.000 0.122 0.000 1.162 367 F CB 0.882 39.938 39.000 0.093 0.000 1.118 367 F HN 0.376 nan 8.300 nan 0.000 0.510 368 C N 3.987 123.509 119.300 0.370 0.000 2.498 368 C HA 0.202 4.662 4.460 0.000 0.000 0.316 368 C C 1.499 176.647 174.990 0.263 0.000 1.209 368 C CA -0.767 58.454 59.018 0.338 0.000 1.518 368 C CB 0.940 28.884 27.740 0.341 0.000 2.147 368 C HN 0.939 nan 8.230 nan 0.000 0.483 369 H N 1.183 120.335 119.070 0.137 0.000 2.518 369 H HA -0.030 4.526 4.556 0.000 0.000 0.289 369 H C 0.551 175.917 175.328 0.064 0.000 1.051 369 H CA 1.602 57.703 56.048 0.089 0.000 1.280 369 H CB 0.087 29.898 29.762 0.082 0.000 1.380 369 H HN 0.626 nan 8.280 nan 0.000 0.566 370 S N -0.777 114.575 115.700 -0.579 0.000 2.588 370 S HA 0.374 4.844 4.470 0.000 0.000 0.275 370 S C 0.548 174.940 174.600 -0.347 0.000 1.130 370 S CA -0.942 56.949 58.200 -0.516 0.000 0.855 370 S CB 2.836 65.615 63.200 -0.703 0.000 1.116 370 S HN 0.203 nan 8.310 nan 0.000 0.472 371 K N 1.141 121.278 120.400 -0.439 0.000 2.147 371 K HA -0.087 4.234 4.320 0.000 0.000 0.205 371 K C 1.890 178.251 176.600 -0.398 0.000 1.049 371 K CA 1.237 57.104 56.287 -0.699 0.000 0.936 371 K CB -0.229 31.596 32.500 -1.125 0.000 0.722 371 K HN 0.627 nan 8.250 nan 0.000 0.446 372 K N 1.786 122.025 120.400 -0.269 0.000 2.032 372 K HA -0.162 4.158 4.320 0.000 0.000 0.209 372 K C 1.962 178.512 176.600 -0.083 0.000 1.048 372 K CA 1.524 57.724 56.287 -0.145 0.000 0.927 372 K CB 0.112 32.543 32.500 -0.114 0.000 0.712 372 K HN 0.006 nan 8.250 nan 0.000 0.441 373 K N -0.028 120.327 120.400 -0.075 0.000 2.097 373 K HA -0.108 4.212 4.320 0.000 0.000 0.205 373 K C 2.226 178.861 176.600 0.057 0.000 1.050 373 K CA 1.232 57.525 56.287 0.010 0.000 0.938 373 K CB -0.148 32.397 32.500 0.074 0.000 0.718 373 K HN 0.272 nan 8.250 nan 0.000 0.442 374 C N 1.576 120.897 119.300 0.035 0.000 2.413 374 C HA -0.138 4.322 4.460 0.000 0.000 0.276 374 C C 2.186 177.242 174.990 0.111 0.000 1.248 374 C CA 0.853 59.931 59.018 0.099 0.000 1.742 374 C CB -0.701 27.108 27.740 0.115 0.000 2.017 374 C HN 0.488 nan 8.230 nan 0.000 0.481 375 D N 0.418 120.864 120.400 0.076 0.000 2.084 375 D HA -0.099 4.541 4.640 0.000 0.000 0.196 375 D C 2.108 178.445 176.300 0.062 0.000 0.985 375 D CA 1.200 55.252 54.000 0.087 0.000 0.826 375 D CB -0.534 40.303 40.800 0.061 0.000 0.978 375 D HN 0.627 nan 8.370 nan 0.000 0.456 376 E N 0.673 120.899 120.200 0.043 0.000 2.031 376 E HA -0.129 4.221 4.350 0.000 0.000 0.193 376 E C 2.367 179.001 176.600 0.056 0.000 0.994 376 E CA 0.320 56.743 56.400 0.038 0.000 0.800 376 E CB -0.166 29.547 29.700 0.021 0.000 0.752 376 E HN 0.189 nan 8.360 nan 0.000 0.447 377 L N 0.803 122.074 121.223 0.082 0.000 1.989 377 L HA -0.236 4.104 4.340 0.000 0.000 0.211 377 L C 2.530 179.446 176.870 0.076 0.000 1.071 377 L CA 1.436 56.337 54.840 0.102 0.000 0.749 377 L CB -0.386 41.774 42.059 0.168 0.000 0.890 377 L HN 0.158 nan 8.230 nan 0.000 0.431 378 A N -0.314 122.553 122.820 0.079 0.000 1.917 378 A HA -0.275 4.045 4.320 0.000 0.000 0.219 378 A C 2.399 180.013 177.584 0.050 0.000 1.182 378 A CA 2.064 54.140 52.037 0.064 0.000 0.633 378 A CB -0.911 18.135 19.000 0.076 0.000 0.819 378 A HN 0.608 nan 8.150 nan 0.000 0.448 379 A N -0.232 122.618 122.820 0.049 0.000 1.845 379 A HA -0.159 4.161 4.320 0.000 0.000 0.215 379 A C 2.068 179.671 177.584 0.032 0.000 1.195 379 A CA 2.446 54.505 52.037 0.037 0.000 0.616 379 A CB -0.552 18.469 19.000 0.034 0.000 0.832 379 A HN 0.457 nan 8.150 nan 0.000 0.443 380 K N 0.107 120.528 120.400 0.034 0.000 2.059 380 K HA -0.147 4.173 4.320 0.000 0.000 0.212 380 K C 1.751 178.365 176.600 0.024 0.000 1.050 380 K CA 1.959 58.263 56.287 0.029 0.000 0.927 380 K CB -0.674 31.848 32.500 0.037 0.000 0.714 380 K HN 0.500 nan 8.250 nan 0.000 0.447 381 L N -0.359 120.880 121.223 0.026 0.000 2.056 381 L HA -0.124 4.217 4.340 0.000 0.000 0.207 381 L C 2.376 179.257 176.870 0.018 0.000 1.078 381 L CA 1.355 56.205 54.840 0.017 0.000 0.749 381 L CB -0.527 41.541 42.059 0.016 0.000 0.901 381 L HN 0.145 nan 8.230 nan 0.000 0.433 382 S N 0.196 115.910 115.700 0.023 0.000 2.382 382 S HA -0.110 4.360 4.470 0.000 0.000 0.228 382 S C 1.660 176.271 174.600 0.017 0.000 1.027 382 S CA 1.205 59.418 58.200 0.021 0.000 0.991 382 S CB -0.441 62.773 63.200 0.024 0.000 0.823 382 S HN 0.581 nan 8.310 nan 0.000 0.469 383 G N 0.015 108.825 108.800 0.017 0.000 3.340 383 G HA2 0.292 4.253 3.960 0.000 0.000 0.240 383 G HA3 0.292 4.253 3.960 0.000 0.000 0.240 383 G C 0.471 175.377 174.900 0.011 0.000 1.327 383 G CA 0.068 45.176 45.100 0.013 0.000 1.170 383 G HN 0.331 nan 8.290 nan 0.000 0.520 384 L N -1.492 119.737 121.223 0.010 0.000 3.227 384 L HA 0.398 4.738 4.340 0.000 0.000 0.287 384 L C 1.641 178.515 176.870 0.006 0.000 1.161 384 L CA 0.951 55.795 54.840 0.006 0.000 1.048 384 L CB 0.588 42.649 42.059 0.004 0.000 1.541 384 L HN 0.326 nan 8.230 nan 0.000 0.590 385 G N 0.030 108.836 108.800 0.009 0.000 2.154 385 G HA2 -0.164 3.796 3.960 0.000 0.000 0.186 385 G HA3 -0.164 3.796 3.960 0.000 0.000 0.186 385 G C -0.021 174.887 174.900 0.013 0.000 1.000 385 G CA -0.035 45.072 45.100 0.010 0.000 0.664 385 G HN 0.125 nan 8.290 nan 0.000 0.513 386 L N 0.558 121.790 121.223 0.015 0.000 2.334 386 L HA 0.501 4.841 4.340 0.000 0.000 0.275 386 L C 0.540 177.426 176.870 0.026 0.000 1.036 386 L CA -1.167 53.686 54.840 0.022 0.000 0.807 386 L CB 1.426 43.497 42.059 0.020 0.000 1.231 386 L HN 0.120 nan 8.230 nan 0.000 0.438 387 N N 2.434 121.154 118.700 0.032 0.000 2.739 387 N HA 0.309 5.049 4.740 0.000 0.000 0.266 387 N C -0.699 174.835 175.510 0.040 0.000 1.168 387 N CA -0.107 52.962 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 0.664 nan 8.380 nan 0.000 0.514 388 A N 2.033 124.875 122.820 0.037 0.000 2.325 388 A HA 0.744 5.064 4.320 0.000 0.000 0.333 388 A C -0.498 177.111 177.584 0.042 0.000 1.155 388 A CA -0.558 51.504 52.037 0.041 0.000 0.814 388 A CB 1.087 20.110 19.000 0.037 0.000 1.206 388 A HN 0.635 nan 8.150 nan 0.000 0.482 389 V N -1.795 118.148 119.914 0.049 0.000 3.012 389 V HA 0.904 5.024 4.120 0.000 0.000 0.307 389 V C -0.223 175.911 176.094 0.067 0.000 1.166 389 V CA -0.362 61.968 62.300 0.051 0.000 0.974 389 V CB 1.075 32.925 31.823 0.045 0.000 1.040 389 V HN 1.871 nan 8.190 nan 0.000 0.428 390 A N 3.245 126.109 122.820 0.074 0.000 2.312 390 A HA 0.941 5.261 4.320 0.000 0.000 0.328 390 A C -1.268 176.357 177.584 0.068 0.000 1.158 390 A CA -0.725 51.382 52.037 0.116 0.000 0.821 390 A CB 1.406 20.517 19.000 0.186 0.000 1.170 390 A HN 1.856 nan 8.150 nan 0.000 0.490 391 Y N 1.510 121.789 120.300 -0.035 0.000 2.441 391 Y HA 0.590 5.140 4.550 0.000 0.000 0.334 391 Y C -1.428 174.455 175.900 -0.029 0.000 1.061 391 Y CA -0.772 57.214 58.100 -0.189 0.000 1.032 391 Y CB 1.506 39.873 38.460 -0.156 0.000 1.266 391 Y HN 0.899 nan 8.280 nan 0.000 0.441 392 Y N 2.151 121.876 120.300 -0.958 0.000 2.750 392 Y HA 0.462 5.012 4.550 0.000 0.000 0.335 392 Y C -0.967 174.520 175.900 -0.688 0.000 1.252 392 Y CA -1.861 55.855 58.100 -0.640 0.000 1.064 392 Y CB 0.587 38.887 38.460 -0.265 0.000 1.321 392 Y HN 0.698 nan 8.280 nan 0.000 0.451 393 R N 1.196 121.603 120.500 -0.155 0.000 2.486 393 R HA 0.344 4.684 4.340 0.000 0.000 0.303 393 R C 0.763 177.004 176.300 -0.098 0.000 0.958 393 R CA 1.995 58.015 56.100 -0.133 0.000 1.077 393 R CB -0.636 29.636 30.300 -0.046 0.000 0.921 393 R HN 1.409 nan 8.270 nan 0.000 0.406 394 G N 3.647 112.347 108.800 -0.166 0.000 2.481 394 G HA2 -0.205 3.755 3.960 0.000 0.000 0.200 394 G HA3 -0.205 3.755 3.960 0.000 0.000 0.200 394 G C 0.065 174.849 174.900 -0.192 0.000 1.012 394 G CA -0.158 44.871 45.100 -0.117 0.000 0.676 394 G HN 0.478 nan 8.290 nan 0.000 0.488 395 L N 0.869 121.858 121.223 -0.390 0.000 2.488 395 L HA 0.647 4.987 4.340 0.000 0.000 0.249 395 L C 0.153 176.936 176.870 -0.144 0.000 1.151 395 L CA -0.641 53.995 54.840 -0.338 0.000 0.806 395 L CB 0.648 42.369 42.059 -0.564 0.000 1.261 395 L HN 0.200 nan 8.230 nan 0.000 0.484 396 D N -1.231 119.149 120.400 -0.032 0.000 2.232 396 D HA 0.208 4.848 4.640 0.000 0.000 0.242 396 D C 0.752 177.133 176.300 0.135 0.000 1.093 396 D CA -0.464 53.567 54.000 0.051 0.000 0.845 396 D CB 1.783 42.591 40.800 0.014 0.000 1.124 396 D HN 0.219 nan 8.370 nan 0.000 0.467 397 V N 2.776 122.773 119.914 0.139 0.000 2.764 397 V HA -0.232 3.888 4.120 0.000 0.000 0.261 397 V C 2.010 178.067 176.094 -0.061 0.000 1.108 397 V CA 1.738 64.024 62.300 -0.024 0.000 1.129 397 V CB -0.572 31.203 31.823 -0.080 0.000 0.701 397 V HN 0.577 nan 8.190 nan 0.000 0.495 398 S N 0.447 116.142 115.700 -0.009 0.000 2.447 398 S HA -0.130 4.340 4.470 0.000 0.000 0.233 398 S C 2.053 176.646 174.600 -0.011 0.000 1.006 398 S CA 1.348 59.541 58.200 -0.012 0.000 0.957 398 S CB -0.195 63.004 63.200 -0.001 0.000 0.773 398 S HN 0.711 nan 8.310 nan 0.000 0.507 399 V N 0.006 119.921 119.914 0.002 0.000 2.867 399 V HA 0.072 4.192 4.120 0.000 0.000 0.260 399 V C 0.698 176.789 176.094 -0.004 0.000 1.099 399 V CA 1.025 63.331 62.300 0.009 0.000 1.122 399 V CB -0.940 30.905 31.823 0.038 0.000 0.708 399 V HN 0.408 nan 8.190 nan 0.000 0.490 400 I N 4.032 124.578 120.570 -0.040 0.000 2.291 400 I HA 0.334 4.505 4.170 0.000 0.000 0.292 400 I C -1.896 174.209 176.117 -0.020 0.000 1.064 400 I CA -1.912 59.369 61.300 -0.032 0.000 1.269 400 I CB 1.061 39.013 38.000 -0.079 0.000 1.418 400 I HN 0.178 nan 8.210 nan 0.000 0.485 401 P HA 0.040 nan 4.420 nan 0.000 0.266 401 P C 0.551 177.825 177.300 -0.044 0.000 1.195 401 P CA -0.026 63.061 63.100 -0.021 0.000 0.768 401 P CB 0.935 32.627 31.700 -0.014 0.000 0.838 402 T N 0.230 114.755 114.554 -0.048 0.000 2.915 402 T HA -0.013 4.338 4.350 0.000 0.000 0.269 402 T C 1.035 175.681 174.700 -0.089 0.000 1.071 402 T CA 1.391 63.449 62.100 -0.071 0.000 1.132 402 T CB -0.163 68.674 68.868 -0.052 0.000 0.878 402 T HN 0.765 nan 8.240 nan 0.000 0.479 403 S N -1.273 114.386 115.700 -0.067 0.000 2.688 403 S HA 0.681 5.152 4.470 0.000 0.000 0.275 403 S C -0.204 174.367 174.600 -0.049 0.000 1.175 403 S CA -0.389 57.770 58.200 -0.069 0.000 0.818 403 S CB 1.630 64.796 63.200 -0.057 0.000 1.157 403 S HN 0.867 nan 8.310 nan 0.000 0.482 404 G N 0.480 109.253 108.800 -0.045 0.000 2.699 404 G HA2 0.110 4.070 3.960 0.000 0.000 0.686 404 G HA3 0.110 4.070 3.960 0.000 0.000 0.686 404 G C -1.454 173.431 174.900 -0.025 0.000 1.301 404 G CA -0.554 44.530 45.100 -0.027 0.000 0.816 404 G HN 0.901 nan 8.290 nan 0.000 0.595 405 D N -0.669 119.726 120.400 -0.009 0.000 2.455 405 D HA 0.452 5.093 4.640 0.000 0.000 0.241 405 D C 0.544 176.857 176.300 0.022 0.000 1.138 405 D CA 1.067 55.070 54.000 0.005 0.000 0.877 405 D CB 1.726 42.542 40.800 0.026 0.000 1.187 405 D HN 1.144 nan 8.370 nan 0.000 0.451 406 V N 2.466 122.404 119.914 0.041 0.000 3.177 406 V HA 0.427 4.548 4.120 0.000 0.000 0.287 406 V C -1.675 174.489 176.094 0.116 0.000 1.465 406 V CA -0.716 61.626 62.300 0.070 0.000 1.020 406 V CB 2.037 33.899 31.823 0.064 0.000 1.152 406 V HN 0.439 nan 8.190 nan 0.000 0.448 407 I N 5.509 126.142 120.570 0.105 0.000 2.439 407 I HA 0.489 4.659 4.170 0.000 0.000 0.283 407 I C -0.674 175.479 176.117 0.060 0.000 1.023 407 I CA -0.840 60.520 61.300 0.099 0.000 1.100 407 I CB 1.935 39.979 38.000 0.073 0.000 1.238 407 I HN 0.347 nan 8.210 nan 0.000 0.445 408 V N 7.142 127.077 119.914 0.035 0.000 2.383 408 V HA 0.321 4.442 4.120 0.000 0.000 0.275 408 V C 0.091 176.136 176.094 -0.080 0.000 1.036 408 V CA -0.645 61.656 62.300 0.001 0.000 0.889 408 V CB 1.732 33.575 31.823 0.033 0.000 0.985 408 V HN 0.384 nan 8.190 nan 0.000 0.459 409 V N 4.802 124.713 119.914 -0.005 0.000 2.328 409 V HA 0.853 4.973 4.120 0.000 0.000 0.278 409 V C 0.368 176.501 176.094 0.064 0.000 1.021 409 V CA -0.120 62.189 62.300 0.014 0.000 0.838 409 V CB 0.861 32.734 31.823 0.083 0.000 0.999 409 V HN 1.027 nan 8.190 nan 0.000 0.447 410 A N 3.824 126.645 122.820 0.001 0.000 2.530 410 A HA 0.977 5.297 4.320 0.000 0.000 0.288 410 A C 0.101 177.797 177.584 0.187 0.000 1.172 410 A CA -0.134 51.970 52.037 0.112 0.000 0.733 410 A CB 1.926 20.982 19.000 0.094 0.000 1.320 410 A HN 0.770 nan 8.150 nan 0.000 0.419 411 T N -2.308 112.393 114.554 0.246 0.000 2.902 411 T HA 0.369 4.719 4.350 0.000 0.000 0.287 411 T C 0.027 174.947 174.700 0.367 0.000 1.048 411 T CA 0.038 62.292 62.100 0.257 0.000 0.941 411 T CB 0.221 69.161 68.868 0.119 0.000 1.432 411 T HN 0.363 nan 8.240 nan 0.000 0.586 412 D N 0.223 120.767 120.400 0.240 0.000 2.407 412 D HA 0.088 4.729 4.640 0.000 0.000 0.234 412 D C 1.945 178.369 176.300 0.206 0.000 1.029 412 D CA 0.587 54.704 54.000 0.196 0.000 0.937 412 D CB -0.519 40.322 40.800 0.069 0.000 0.882 412 D HN 0.656 nan 8.370 nan 0.000 0.531 413 A N -0.058 122.895 122.820 0.222 0.000 1.972 413 A HA -0.072 4.248 4.320 0.000 0.000 0.219 413 A C 1.851 179.575 177.584 0.233 0.000 1.169 413 A CA 0.670 52.831 52.037 0.207 0.000 0.635 413 A CB -0.135 18.985 19.000 0.201 0.000 0.810 413 A HN 0.280 nan 8.150 nan 0.000 0.446 414 L N -0.848 120.544 121.223 0.282 0.000 2.928 414 L HA 0.277 4.617 4.340 0.000 0.000 0.246 414 L C 1.783 178.922 176.870 0.449 0.000 1.239 414 L CA -0.105 54.856 54.840 0.203 0.000 1.035 414 L CB 0.113 42.175 42.059 0.005 0.000 1.360 414 L HN 0.518 nan 8.230 nan 0.000 0.529 415 M N -0.114 119.706 119.600 0.366 0.000 2.193 415 M HA 0.001 4.481 4.480 0.000 0.000 0.265 415 M C 0.903 177.325 176.300 0.204 0.000 1.071 415 M CA 1.259 56.697 55.300 0.230 0.000 1.140 415 M CB 0.418 33.042 32.600 0.041 0.000 1.369 415 M HN 0.315 nan 8.290 nan 0.000 0.423 416 T N -3.572 111.112 114.554 0.216 0.000 2.908 416 T HA 0.627 4.977 4.350 0.000 0.000 0.290 416 T C 0.803 175.640 174.700 0.229 0.000 1.034 416 T CA -0.157 62.081 62.100 0.229 0.000 1.010 416 T CB 1.788 70.819 68.868 0.273 0.000 1.068 416 T HN 0.524 nan 8.240 nan 0.000 0.481 417 G N 1.480 110.413 108.800 0.222 0.000 2.562 417 G HA2 -0.299 3.661 3.960 0.000 0.000 0.241 417 G HA3 -0.299 3.661 3.960 0.000 0.000 0.241 417 G C 0.028 175.007 174.900 0.130 0.000 1.120 417 G CA 0.425 45.651 45.100 0.210 0.000 0.673 417 G HN 1.063 nan 8.290 nan 0.000 0.519 418 F N 3.033 122.974 119.950 -0.015 0.000 2.518 418 F HA 0.541 5.068 4.527 0.000 0.000 0.359 418 F C 0.437 176.205 175.800 -0.053 0.000 1.118 418 F CA 0.844 58.792 58.000 -0.086 0.000 1.287 418 F CB 1.090 40.071 39.000 -0.031 0.000 1.132 418 F HN 0.022 nan 8.300 nan 0.000 0.587 419 T N 4.926 118.818 114.554 -1.104 0.000 2.815 419 T HA 0.441 4.791 4.350 0.000 0.000 0.289 419 T C 0.540 174.376 174.700 -1.441 0.000 1.000 419 T CA -0.197 61.368 62.100 -0.892 0.000 0.958 419 T CB 1.188 69.692 68.868 -0.608 0.000 0.944 419 T HN 0.806 nan 8.240 nan 0.000 0.442 420 G N 1.496 109.613 108.800 -1.138 0.000 3.519 420 G HA2 0.303 4.263 3.960 0.000 0.000 0.269 420 G HA3 0.303 4.263 3.960 0.000 0.000 0.269 420 G C 0.227 174.417 174.900 -1.183 0.000 1.028 420 G CA -0.418 43.942 45.100 -1.234 0.000 0.809 420 G HN 0.768 nan 8.290 nan 0.000 0.521 421 D N -0.615 119.347 120.400 -0.731 0.000 2.699 421 D HA -0.192 4.449 4.640 0.000 0.000 0.239 421 D C -0.546 175.501 176.300 -0.421 0.000 1.136 421 D CA 0.352 54.081 54.000 -0.452 0.000 0.668 421 D CB -1.772 38.815 40.800 -0.356 0.000 1.060 421 D HN 0.169 nan 8.370 nan 0.000 0.429 422 F N 0.345 120.233 119.950 -0.104 0.000 2.396 422 F HA 0.301 4.828 4.527 0.000 0.000 0.343 422 F C 1.899 177.646 175.800 -0.088 0.000 1.104 422 F CA -0.760 57.180 58.000 -0.100 0.000 1.161 422 F CB 0.812 39.787 39.000 -0.042 0.000 1.146 422 F HN -0.114 nan 8.300 nan 0.000 0.522 423 D N 0.260 120.687 120.400 0.045 0.000 2.234 423 D HA -0.037 4.603 4.640 0.000 0.000 0.205 423 D C 0.718 177.107 176.300 0.148 0.000 0.962 423 D CA 0.983 55.007 54.000 0.039 0.000 0.855 423 D CB 0.290 41.070 40.800 -0.033 0.000 0.951 423 D HN 0.452 nan 8.370 nan 0.000 0.500 424 S N -0.971 114.864 115.700 0.224 0.000 2.625 424 S HA 0.582 5.052 4.470 0.000 0.000 0.271 424 S C -1.132 173.571 174.600 0.171 0.000 1.161 424 S CA -0.809 57.538 58.200 0.245 0.000 0.820 424 S CB 2.431 65.805 63.200 0.289 0.000 1.137 424 S HN -0.178 nan 8.310 nan 0.000 0.470 425 V N 1.437 121.443 119.914 0.155 0.000 2.760 425 V HA 0.570 4.690 4.120 0.000 0.000 0.309 425 V C -1.076 175.062 176.094 0.073 0.000 1.077 425 V CA -0.602 61.774 62.300 0.127 0.000 0.910 425 V CB 1.712 33.728 31.823 0.322 0.000 1.008 425 V HN 0.907 nan 8.190 nan 0.000 0.424 426 I N 3.527 124.095 120.570 -0.003 0.000 2.418 426 I HA 0.455 4.625 4.170 0.000 0.000 0.287 426 I C -1.177 175.001 176.117 0.101 0.000 1.008 426 I CA -0.320 60.921 61.300 -0.097 0.000 1.104 426 I CB 1.901 39.728 38.000 -0.289 0.000 1.264 426 I HN 0.526 nan 8.210 nan 0.000 0.438 427 D N 4.992 125.466 120.400 0.122 0.000 2.308 427 D HA 0.233 4.873 4.640 0.000 0.000 0.242 427 D C 0.793 177.220 176.300 0.212 0.000 1.059 427 D CA -0.674 53.484 54.000 0.263 0.000 0.830 427 D CB 1.788 42.769 40.800 0.301 0.000 1.161 427 D HN 0.688 nan 8.370 nan 0.000 0.494 428 C N 2.427 121.776 119.300 0.083 0.000 2.456 428 C HA 0.171 4.631 4.460 0.000 0.000 0.279 428 C C 1.128 175.939 174.990 -0.299 0.000 1.427 428 C CA 0.085 58.840 59.018 -0.438 0.000 1.778 428 C CB -1.667 25.256 27.740 -1.363 0.000 1.842 428 C HN 0.871 nan 8.230 nan 0.000 0.531 429 N N 0.517 119.158 118.700 -0.099 0.000 2.863 429 N HA -0.177 4.563 4.740 0.000 0.000 0.245 429 N C 0.050 175.507 175.510 -0.089 0.000 1.001 429 N CA 1.156 54.176 53.050 -0.050 0.000 0.901 429 N CB -1.648 36.846 38.487 0.012 0.000 1.124 429 N HN 0.912 nan 8.380 nan 0.000 0.582 430 T N -2.187 112.276 114.554 -0.152 0.000 2.932 430 T HA 0.793 5.143 4.350 0.000 0.000 0.289 430 T C 0.165 174.852 174.700 -0.022 0.000 1.039 430 T CA -0.275 61.764 62.100 -0.103 0.000 1.024 430 T CB 2.394 71.161 68.868 -0.168 0.000 1.090 430 T HN 0.446 nan 8.240 nan 0.000 0.496 431 C N 0.280 119.593 119.300 0.021 0.000 3.173 431 C HA 0.855 5.316 4.460 0.000 0.000 0.310 431 C C -0.647 174.398 174.990 0.092 0.000 1.306 431 C CA -0.892 58.164 59.018 0.064 0.000 1.426 431 C CB 0.771 28.522 27.740 0.019 0.000 1.800 431 C HN 0.873 nan 8.230 nan 0.000 0.470 432 V N 2.018 121.991 119.914 0.099 0.000 2.407 432 V HA 0.718 4.838 4.120 0.000 0.000 0.278 432 V C 0.552 176.680 176.094 0.057 0.000 1.037 432 V CA 0.511 62.866 62.300 0.091 0.000 0.900 432 V CB 1.229 33.099 31.823 0.077 0.000 0.983 432 V HN 1.151 nan 8.190 nan 0.000 0.459 433 T N 4.047 118.637 114.554 0.060 0.000 2.864 433 T HA 0.578 4.928 4.350 0.000 0.000 0.289 433 T C -1.135 173.610 174.700 0.075 0.000 1.082 433 T CA -0.468 61.667 62.100 0.058 0.000 1.009 433 T CB 2.116 71.017 68.868 0.056 0.000 1.234 433 T HN 0.720 nan 8.240 nan 0.000 0.526 434 Q N 0.674 120.528 119.800 0.090 0.000 2.394 434 Q HA 0.660 5.000 4.340 0.000 0.000 0.273 434 Q C -1.306 174.760 176.000 0.110 0.000 1.089 434 Q CA -0.795 55.080 55.803 0.121 0.000 0.812 434 Q CB 2.496 31.353 28.738 0.199 0.000 1.353 434 Q HN 0.681 nan 8.270 nan 0.000 0.438 435 T N 0.245 114.852 114.554 0.089 0.000 2.906 435 T HA 0.497 4.847 4.350 0.000 0.000 0.295 435 T C -1.467 173.251 174.700 0.031 0.000 1.061 435 T CA -0.598 61.541 62.100 0.065 0.000 1.000 435 T CB 1.856 70.751 68.868 0.046 0.000 1.103 435 T HN 0.341 nan 8.240 nan 0.000 0.486 436 V N 1.623 121.533 119.914 -0.007 0.000 2.495 436 V HA 0.672 4.792 4.120 0.000 0.000 0.298 436 V C -1.485 174.451 176.094 -0.262 0.000 1.031 436 V CA -0.600 61.636 62.300 -0.106 0.000 0.871 436 V CB 1.721 33.483 31.823 -0.102 0.000 0.988 436 V HN 0.960 nan 8.190 nan 0.000 0.432 437 D N 4.851 125.114 120.400 -0.229 0.000 2.492 437 D HA 0.409 5.049 4.640 0.000 0.000 0.248 437 D C -0.792 175.386 176.300 -0.203 0.000 1.101 437 D CA -0.331 53.546 54.000 -0.204 0.000 0.840 437 D CB 1.107 41.884 40.800 -0.038 0.000 1.209 437 D HN 0.372 nan 8.370 nan 0.000 0.524 438 F N 2.538 122.544 119.950 0.094 0.000 2.640 438 F HA 0.147 4.674 4.527 0.000 0.000 0.354 438 F C 1.717 177.541 175.800 0.041 0.000 1.213 438 F CA -0.413 57.624 58.000 0.062 0.000 1.314 438 F CB -0.141 38.810 39.000 -0.081 0.000 1.679 438 F HN 0.310 nan 8.300 nan 0.000 0.622 439 S N -0.422 115.374 115.700 0.160 0.000 2.607 439 S HA 0.016 4.486 4.470 0.000 0.000 0.224 439 S C 0.928 175.577 174.600 0.082 0.000 0.969 439 S CA -0.216 58.042 58.200 0.098 0.000 0.927 439 S CB -0.671 62.567 63.200 0.063 0.000 0.772 439 S HN 0.579 nan 8.310 nan 0.000 0.533 440 L N 2.218 123.506 121.223 0.108 0.000 3.954 440 L HA -0.188 4.153 4.340 0.000 0.000 0.462 440 L C -0.614 176.277 176.870 0.035 0.000 1.195 440 L CA 0.783 55.664 54.840 0.069 0.000 0.739 440 L CB -1.551 40.535 42.059 0.045 0.000 1.599 440 L HN 0.585 nan 8.230 nan 0.000 0.838 441 D N -1.529 118.887 120.400 0.026 0.000 2.879 441 D HA 0.235 4.875 4.640 0.000 0.000 0.351 441 D C -1.589 174.698 176.300 -0.022 0.000 1.239 441 D CA -1.094 52.907 54.000 0.002 0.000 0.771 441 D CB 0.571 41.375 40.800 0.006 0.000 1.176 441 D HN 0.160 nan 8.370 nan 0.000 0.496 442 P HA -0.034 nan 4.420 nan 0.000 0.228 442 P C 0.879 178.187 177.300 0.014 0.000 1.166 442 P CA 0.838 63.928 63.100 -0.015 0.000 0.812 442 P CB 0.867 32.548 31.700 -0.032 0.000 0.857 443 T N -1.847 112.709 114.554 0.004 0.000 2.709 443 T HA 0.372 4.722 4.350 0.000 0.000 0.174 443 T C 0.574 175.393 174.700 0.198 0.000 0.774 443 T CA -0.213 61.941 62.100 0.089 0.000 1.309 443 T CB -0.575 68.317 68.868 0.041 0.000 2.586 443 T HN 0.044 nan 8.240 nan 0.000 0.401 444 F N 0.486 120.565 119.950 0.215 0.000 2.639 444 F HA 0.884 5.411 4.527 0.000 0.000 0.339 444 F C -0.945 174.915 175.800 0.100 0.000 1.071 444 F CA -1.126 56.968 58.000 0.157 0.000 0.994 444 F CB 1.434 40.555 39.000 0.202 0.000 1.341 444 F HN 0.283 nan 8.300 nan 0.000 0.498 445 T N 2.088 116.789 114.554 0.245 0.000 2.881 445 T HA 0.550 4.900 4.350 0.000 0.000 0.290 445 T C -0.812 173.970 174.700 0.136 0.000 1.000 445 T CA -0.381 61.791 62.100 0.119 0.000 0.978 445 T CB 1.316 70.217 68.868 0.055 0.000 0.997 445 T HN 0.541 nan 8.240 nan 0.000 0.443 446 I N 4.023 124.638 120.570 0.075 0.000 2.354 446 I HA 0.316 4.486 4.170 0.000 0.000 0.286 446 I C 0.214 176.327 176.117 -0.006 0.000 1.007 446 I CA -0.655 60.631 61.300 -0.023 0.000 1.167 446 I CB 1.069 38.898 38.000 -0.285 0.000 1.320 446 I HN 0.659 nan 8.210 nan 0.000 0.458 447 E N 4.559 124.773 120.200 0.023 0.000 2.171 447 E HA 0.493 4.843 4.350 0.000 0.000 0.271 447 E C -1.067 175.570 176.600 0.062 0.000 0.916 447 E CA -0.828 55.597 56.400 0.041 0.000 0.774 447 E CB 1.795 31.516 29.700 0.036 0.000 1.128 447 E HN 0.278 nan 8.360 nan 0.000 0.403 448 T N 2.529 117.124 114.554 0.068 0.000 2.799 448 T HA 0.422 4.772 4.350 0.000 0.000 0.286 448 T C -0.220 174.518 174.700 0.063 0.000 0.973 448 T CA -0.488 61.658 62.100 0.078 0.000 1.035 448 T CB 1.129 70.044 68.868 0.078 0.000 0.932 448 T HN 0.654 nan 8.240 nan 0.000 0.469 449 T N -0.401 114.192 114.554 0.065 0.000 2.903 449 T HA 0.591 4.941 4.350 0.000 0.000 0.299 449 T C -0.482 174.258 174.700 0.066 0.000 1.093 449 T CA -0.884 61.251 62.100 0.058 0.000 1.002 449 T CB 1.615 70.512 68.868 0.047 0.000 1.127 449 T HN 0.307 nan 8.240 nan 0.000 0.488 450 T N 2.247 116.839 114.554 0.064 0.000 2.743 450 T HA 0.642 4.992 4.350 0.000 0.000 0.292 450 T C 0.306 175.021 174.700 0.025 0.000 0.972 450 T CA -0.495 61.645 62.100 0.066 0.000 0.967 450 T CB 0.511 69.415 68.868 0.059 0.000 0.926 450 T HN 0.952 nan 8.240 nan 0.000 0.459 451 V N 2.019 121.947 119.914 0.023 0.000 3.158 451 V HA 0.814 4.934 4.120 0.000 0.000 0.311 451 V C -3.087 173.005 176.094 -0.004 0.000 1.181 451 V CA -3.356 58.950 62.300 0.009 0.000 1.054 451 V CB 1.512 33.347 31.823 0.019 0.000 1.085 451 V HN 0.408 nan 8.190 nan 0.000 0.446 452 P HA 0.252 nan 4.420 nan 0.000 0.271 452 P C -0.768 176.525 177.300 -0.013 0.000 1.216 452 P CA -0.102 62.990 63.100 -0.014 0.000 0.771 452 P CB 0.279 31.974 31.700 -0.008 0.000 0.864 453 Q N 2.837 122.623 119.800 -0.023 0.000 2.421 453 Q HA 0.132 4.473 4.340 0.000 0.000 0.255 453 Q C -0.114 175.872 176.000 -0.025 0.000 1.013 453 Q CA -0.377 55.410 55.803 -0.027 0.000 0.895 453 Q CB 0.460 29.171 28.738 -0.046 0.000 1.271 453 Q HN 0.444 nan 8.270 nan 0.000 0.460 454 D N 1.213 121.600 120.400 -0.022 0.000 2.466 454 D HA 0.220 4.860 4.640 0.000 0.000 0.262 454 D C 0.546 176.821 176.300 -0.041 0.000 1.177 454 D CA -0.018 53.970 54.000 -0.020 0.000 1.035 454 D CB 0.854 41.653 40.800 -0.001 0.000 1.105 454 D HN 0.641 nan 8.370 nan 0.000 0.551 455 A N 0.416 123.210 122.820 -0.043 0.000 1.892 455 A HA -0.144 4.176 4.320 0.000 0.000 0.218 455 A C 2.442 179.974 177.584 -0.086 0.000 1.188 455 A CA 2.102 54.099 52.037 -0.066 0.000 0.631 455 A CB -1.123 17.841 19.000 -0.059 0.000 0.822 455 A HN 0.421 nan 8.150 nan 0.000 0.447 456 V N -0.121 119.752 119.914 -0.070 0.000 2.252 456 V HA -0.289 3.831 4.120 0.000 0.000 0.249 456 V C 2.896 178.920 176.094 -0.117 0.000 1.056 456 V CA 2.596 64.838 62.300 -0.098 0.000 1.022 456 V CB -0.975 30.834 31.823 -0.024 0.000 0.641 456 V HN 0.740 nan 8.190 nan 0.000 0.445 457 S N -0.615 115.038 115.700 -0.079 0.000 2.370 457 S HA -0.289 4.181 4.470 0.000 0.000 0.226 457 S C 2.226 176.734 174.600 -0.153 0.000 1.033 457 S CA 2.106 60.242 58.200 -0.106 0.000 1.011 457 S CB -0.386 62.764 63.200 -0.084 0.000 0.852 457 S HN 0.542 nan 8.310 nan 0.000 0.457 458 R N 0.101 120.523 120.500 -0.131 0.000 2.073 458 R HA -0.026 4.314 4.340 0.000 0.000 0.234 458 R C 2.513 178.674 176.300 -0.232 0.000 1.134 458 R CA 1.752 57.765 56.100 -0.145 0.000 0.952 458 R CB -0.580 29.651 30.300 -0.114 0.000 0.850 458 R HN 0.441 nan 8.270 nan 0.000 0.433 459 S N 0.415 115.991 115.700 -0.206 0.000 2.368 459 S HA -0.102 4.368 4.470 0.000 0.000 0.224 459 S C 1.807 176.280 174.600 -0.211 0.000 1.029 459 S CA 0.874 58.944 58.200 -0.217 0.000 0.988 459 S CB -0.047 63.051 63.200 -0.170 0.000 0.838 459 S HN 0.342 nan 8.310 nan 0.000 0.462 460 Q N 1.096 120.778 119.800 -0.198 0.000 2.046 460 Q HA 0.035 4.375 4.340 0.000 0.000 0.200 460 Q C 2.336 178.264 176.000 -0.120 0.000 0.975 460 Q CA 1.173 56.886 55.803 -0.150 0.000 0.836 460 Q CB -0.366 28.293 28.738 -0.131 0.000 0.896 460 Q HN 0.489 nan 8.270 nan 0.000 0.428 461 R N 0.309 120.681 120.500 -0.213 0.000 2.081 461 R HA -0.084 4.256 4.340 0.000 0.000 0.235 461 R C 2.417 178.710 176.300 -0.011 0.000 1.131 461 R CA 1.165 57.106 56.100 -0.266 0.000 0.960 461 R CB -0.260 29.692 30.300 -0.581 0.000 0.856 461 R HN 0.164 nan 8.270 nan 0.000 0.436 462 R N 0.468 120.828 120.500 -0.233 0.000 2.081 462 R HA -0.107 4.233 4.340 0.000 0.000 0.235 462 R C 2.026 178.207 176.300 -0.198 0.000 1.131 462 R CA 1.717 57.550 56.100 -0.444 0.000 0.960 462 R CB -0.532 29.228 30.300 -0.899 0.000 0.856 462 R HN 0.299 nan 8.270 nan 0.000 0.436 463 G N 0.414 109.105 108.800 -0.182 0.000 2.653 463 G HA2 -0.183 3.777 3.960 0.000 0.000 0.212 463 G HA3 -0.183 3.777 3.960 0.000 0.000 0.212 463 G C 1.071 175.962 174.900 -0.016 0.000 1.138 463 G CA -0.048 44.963 45.100 -0.148 0.000 0.782 463 G HN 0.195 nan 8.290 nan 0.000 0.535 464 R N -0.344 120.220 120.500 0.107 0.000 2.240 464 R HA 0.099 4.439 4.340 0.000 0.000 0.203 464 R C 1.210 177.644 176.300 0.224 0.000 1.011 464 R CA 0.235 56.473 56.100 0.230 0.000 1.007 464 R CB -0.654 29.872 30.300 0.376 0.000 0.911 464 R HN 0.340 nan 8.270 nan 0.000 0.468 465 T N -2.164 112.468 114.554 0.131 0.000 2.919 465 T HA 0.474 4.824 4.350 0.000 0.000 0.282 465 T C 0.305 175.001 174.700 -0.008 0.000 1.020 465 T CA 0.140 62.311 62.100 0.119 0.000 0.994 465 T CB 1.238 70.198 68.868 0.154 0.000 1.180 465 T HN 0.376 nan 8.240 nan 0.000 0.566 466 G N 2.101 110.905 108.800 0.006 0.000 2.273 466 G HA2 -0.218 3.742 3.960 0.000 0.000 0.280 466 G HA3 -0.218 3.742 3.960 0.000 0.000 0.280 466 G C -0.069 174.820 174.900 -0.017 0.000 1.047 466 G CA 0.275 45.363 45.100 -0.019 0.000 0.869 466 G HN 0.763 nan 8.290 nan 0.000 0.502 467 R N -0.263 120.227 120.500 -0.016 0.000 2.346 467 R HA 0.506 4.846 4.340 0.000 0.000 0.309 467 R C 1.305 177.593 176.300 -0.020 0.000 1.119 467 R CA 0.066 56.152 56.100 -0.022 0.000 1.112 467 R CB 0.873 31.129 30.300 -0.072 0.000 1.132 467 R HN 1.183 nan 8.270 nan 0.000 0.538 468 G N 2.632 111.444 108.800 0.020 0.000 2.141 468 G HA2 -0.315 3.645 3.960 0.000 0.000 0.242 468 G HA3 -0.315 3.645 3.960 0.000 0.000 0.242 468 G C -0.073 174.839 174.900 0.019 0.000 0.982 468 G CA 0.342 45.452 45.100 0.017 0.000 0.662 468 G HN 0.654 nan 8.290 nan 0.000 0.527 469 R N -1.716 118.802 120.500 0.029 0.000 2.828 469 R HA 0.515 4.855 4.340 0.000 0.000 0.280 469 R C 0.317 176.645 176.300 0.045 0.000 1.020 469 R CA -0.695 55.423 56.100 0.029 0.000 0.855 469 R CB 0.015 30.322 30.300 0.011 0.000 1.278 469 R HN 0.678 nan 8.270 nan 0.000 0.495 470 M N 0.786 120.415 119.600 0.048 0.000 2.252 470 M HA 0.560 5.040 4.480 0.000 0.000 0.333 470 M C 0.008 176.345 176.300 0.062 0.000 1.111 470 M CA 0.645 55.982 55.300 0.062 0.000 1.140 470 M CB 0.544 33.178 32.600 0.057 0.000 1.538 470 M HN 0.768 nan 8.290 nan 0.000 0.448 471 G N 2.312 111.157 108.800 0.076 0.000 2.695 471 G HA2 0.718 4.678 3.960 0.000 0.000 0.290 471 G HA3 0.718 4.678 3.960 0.000 0.000 0.290 471 G C -1.553 173.415 174.900 0.114 0.000 1.410 471 G CA -1.081 44.073 45.100 0.090 0.000 0.844 471 G HN 0.785 nan 8.290 nan 0.000 0.478 472 I N 0.050 120.703 120.570 0.138 0.000 2.493 472 I HA 0.412 4.582 4.170 0.000 0.000 0.298 472 I C -1.403 174.849 176.117 0.224 0.000 0.998 472 I CA -0.975 60.418 61.300 0.155 0.000 1.137 472 I CB 2.336 40.403 38.000 0.112 0.000 1.310 472 I HN 0.501 nan 8.210 nan 0.000 0.445 473 Y N 5.770 126.129 120.300 0.098 0.000 2.332 473 Y HA 0.527 5.077 4.550 0.000 0.000 0.326 473 Y C -0.890 175.114 175.900 0.174 0.000 0.978 473 Y CA -0.828 57.349 58.100 0.128 0.000 1.205 473 Y CB 0.919 39.456 38.460 0.128 0.000 1.131 473 Y HN 0.458 nan 8.280 nan 0.000 0.462 474 R N 6.321 126.627 120.500 -0.325 0.000 2.460 474 R HA 0.612 4.952 4.340 0.000 0.000 0.303 474 R C -1.425 174.588 176.300 -0.478 0.000 0.968 474 R CA -0.732 55.149 56.100 -0.365 0.000 0.889 474 R CB 1.472 31.613 30.300 -0.265 0.000 1.123 474 R HN 0.614 nan 8.270 nan 0.000 0.455 475 F N -1.502 118.203 119.950 -0.409 0.000 2.620 475 F HA 0.533 5.061 4.527 0.000 0.000 0.320 475 F C 0.204 175.962 175.800 -0.069 0.000 1.069 475 F CA -1.230 56.606 58.000 -0.273 0.000 0.953 475 F CB 0.414 39.259 39.000 -0.258 0.000 1.322 475 F HN 0.095 nan 8.300 nan 0.000 0.479 476 V N -0.448 119.573 119.914 0.178 0.000 2.436 476 V HA 0.134 4.254 4.120 0.000 0.000 0.240 476 V C 0.448 176.662 176.094 0.200 0.000 1.040 476 V CA 1.312 63.685 62.300 0.123 0.000 1.052 476 V CB 0.040 31.925 31.823 0.103 0.000 0.707 476 V HN 0.893 nan 8.190 nan 0.000 0.469 477 T N 2.483 117.206 114.554 0.282 0.000 2.841 477 T HA 0.476 4.827 4.350 0.000 0.000 0.283 477 T C -2.592 172.259 174.700 0.252 0.000 1.000 477 T CA -0.932 61.311 62.100 0.238 0.000 0.977 477 T CB 2.524 71.453 68.868 0.102 0.000 0.979 477 T HN 0.173 nan 8.240 nan 0.000 0.446 478 P HA 0.502 nan 4.420 nan 0.000 0.282 478 P C 0.552 177.810 177.300 -0.071 0.000 1.287 478 P CA 0.010 63.075 63.100 -0.058 0.000 0.792 478 P CB 0.266 32.009 31.700 0.072 0.000 1.163 479 G N 0.191 108.919 108.800 -0.119 0.000 2.726 479 G HA2 -0.037 3.923 3.960 0.000 0.000 0.261 479 G HA3 -0.037 3.923 3.960 0.000 0.000 0.261 479 G C -0.910 173.952 174.900 -0.062 0.000 1.352 479 G CA 0.649 45.705 45.100 -0.074 0.000 0.906 479 G HN 0.930 nan 8.290 nan 0.000 0.566 480 E N -2.367 117.807 120.200 -0.044 0.000 2.421 480 E HA 0.554 4.905 4.350 0.000 0.000 0.278 480 E C -0.243 176.341 176.600 -0.026 0.000 1.141 480 E CA -0.732 55.647 56.400 -0.036 0.000 0.880 480 E CB 0.093 29.764 29.700 -0.049 0.000 1.381 480 E HN 1.067 nan 8.360 nan 0.000 0.436 481 R N -0.405 120.085 120.500 -0.018 0.000 2.500 481 R HA 0.693 5.033 4.340 0.000 0.000 0.277 481 R C -2.384 173.909 176.300 -0.011 0.000 1.026 481 R CA -1.952 54.142 56.100 -0.010 0.000 1.058 481 R CB -0.005 30.294 30.300 -0.001 0.000 1.078 481 R HN 0.210 nan 8.270 nan 0.000 0.509 482 P HA -0.008 nan 4.420 nan 0.000 0.270 482 P C -0.500 176.802 177.300 0.004 0.000 1.223 482 P CA -0.078 63.017 63.100 -0.008 0.000 0.785 482 P CB 0.980 32.676 31.700 -0.007 0.000 0.923 483 S N -0.163 115.540 115.700 0.006 0.000 2.786 483 S HA 0.731 5.201 4.470 0.000 0.000 0.302 483 S C 1.008 175.629 174.600 0.036 0.000 1.080 483 S CA 0.039 58.256 58.200 0.028 0.000 0.925 483 S CB 0.704 63.920 63.200 0.026 0.000 1.325 483 S HN 0.765 nan 8.310 nan 0.000 0.576 484 G N -0.041 108.798 108.800 0.066 0.000 2.254 484 G HA2 -0.188 3.772 3.960 0.000 0.000 0.225 484 G HA3 -0.188 3.772 3.960 0.000 0.000 0.225 484 G C -0.228 174.722 174.900 0.083 0.000 1.003 484 G CA 0.307 45.447 45.100 0.067 0.000 0.622 484 G HN 0.814 nan 8.290 nan 0.000 0.507 485 M N 0.598 120.245 119.600 0.079 0.000 2.457 485 M HA 0.679 5.159 4.480 0.000 0.000 0.300 485 M C -1.046 175.315 176.300 0.101 0.000 1.141 485 M CA -1.207 54.102 55.300 0.015 0.000 0.901 485 M CB 1.730 34.303 32.600 -0.045 0.000 1.687 485 M HN 0.358 nan 8.290 nan 0.000 0.449 486 F N 0.203 120.175 119.950 0.037 0.000 2.561 486 F HA 0.697 5.225 4.527 0.000 0.000 0.321 486 F C -0.592 175.229 175.800 0.035 0.000 1.065 486 F CA -1.220 56.798 58.000 0.030 0.000 0.934 486 F CB 0.582 39.593 39.000 0.019 0.000 1.215 486 F HN 0.462 nan 8.300 nan 0.000 0.471 487 D N 0.769 121.319 120.400 0.251 0.000 2.399 487 D HA 0.088 4.728 4.640 0.000 0.000 0.241 487 D C 1.323 177.764 176.300 0.235 0.000 1.133 487 D CA 0.441 54.544 54.000 0.172 0.000 0.890 487 D CB 1.705 42.596 40.800 0.152 0.000 1.201 487 D HN 0.712 nan 8.370 nan 0.000 0.432 488 S N 1.529 117.357 115.700 0.213 0.000 2.440 488 S HA -0.214 4.256 4.470 0.000 0.000 0.240 488 S C 1.850 176.656 174.600 0.344 0.000 1.014 488 S CA 1.779 60.199 58.200 0.367 0.000 0.980 488 S CB -0.453 63.127 63.200 0.632 0.000 0.775 488 S HN 0.548 nan 8.310 nan 0.000 0.499 489 S N 0.264 116.100 115.700 0.227 0.000 2.423 489 S HA -0.030 4.440 4.470 0.000 0.000 0.231 489 S C 1.717 176.367 174.600 0.083 0.000 1.014 489 S CA 1.085 59.356 58.200 0.119 0.000 0.965 489 S CB -0.673 62.622 63.200 0.157 0.000 0.785 489 S HN 0.378 nan 8.310 nan 0.000 0.495 490 V N 2.207 122.196 119.914 0.125 0.000 2.358 490 V HA -0.094 4.026 4.120 0.000 0.000 0.246 490 V C 2.540 178.602 176.094 -0.054 0.000 1.047 490 V CA 1.657 63.968 62.300 0.019 0.000 1.035 490 V CB -0.835 30.997 31.823 0.016 0.000 0.658 490 V HN 0.484 nan 8.190 nan 0.000 0.452 491 L N -0.425 120.825 121.223 0.044 0.000 2.012 491 L HA -0.260 4.080 4.340 0.000 0.000 0.210 491 L C 2.753 179.493 176.870 -0.216 0.000 1.073 491 L CA 1.866 56.705 54.840 -0.001 0.000 0.748 491 L CB -0.965 41.243 42.059 0.249 0.000 0.891 491 L HN 0.511 nan 8.230 nan 0.000 0.431 492 C N 0.448 119.353 119.300 -0.660 0.000 2.401 492 C HA -0.229 4.231 4.460 0.000 0.000 0.276 492 C C 2.808 177.678 174.990 -0.200 0.000 1.233 492 C CA 1.620 60.095 59.018 -0.905 0.000 1.753 492 C CB -0.718 26.130 27.740 -1.486 0.000 2.029 492 C HN 0.613 nan 8.230 nan 0.000 0.478 493 E N -0.765 119.376 120.200 -0.097 0.000 2.110 493 E HA -0.211 4.139 4.350 0.000 0.000 0.193 493 E C 2.195 178.643 176.600 -0.253 0.000 0.988 493 E CA 1.838 58.108 56.400 -0.217 0.000 0.804 493 E CB -0.184 29.311 29.700 -0.342 0.000 0.745 493 E HN 0.811 nan 8.360 nan 0.000 0.458 494 C N 0.128 119.262 119.300 -0.277 0.000 2.432 494 C HA -0.119 4.341 4.460 0.000 0.000 0.277 494 C C 2.371 177.104 174.990 -0.429 0.000 1.249 494 C CA 0.516 59.331 59.018 -0.337 0.000 1.725 494 C CB -1.245 26.248 27.740 -0.412 0.000 2.028 494 C HN 0.529 nan 8.230 nan 0.000 0.477 495 Y N 0.918 120.941 120.300 -0.461 0.000 2.145 495 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 495 Y C 2.472 177.834 175.900 -0.896 0.000 1.145 495 Y CA 2.032 59.689 58.100 -0.739 0.000 1.148 495 Y CB -0.670 37.109 38.460 -1.134 0.000 0.981 495 Y HN 0.384 nan 8.280 nan 0.000 0.507 496 D N -0.070 119.907 120.400 -0.706 0.000 2.123 496 D HA -0.207 4.433 4.640 0.000 0.000 0.196 496 D C 2.184 178.413 176.300 -0.118 0.000 0.992 496 D CA 1.412 55.262 54.000 -0.251 0.000 0.833 496 D CB 0.007 40.918 40.800 0.185 0.000 0.954 496 D HN 0.361 nan 8.370 nan 0.000 0.455 497 A N 0.519 123.275 122.820 -0.106 0.000 1.929 497 A HA 0.030 4.351 4.320 0.000 0.000 0.216 497 A C 2.403 179.966 177.584 -0.035 0.000 1.176 497 A CA 1.879 53.925 52.037 0.015 0.000 0.628 497 A CB -1.011 17.998 19.000 0.015 0.000 0.816 497 A HN 0.360 nan 8.150 nan 0.000 0.444 498 G N -0.871 107.894 108.800 -0.059 0.000 2.440 498 G HA2 -0.268 3.693 3.960 0.000 0.000 0.218 498 G HA3 -0.268 3.693 3.960 0.000 0.000 0.218 498 G C 1.554 176.415 174.900 -0.065 0.000 1.154 498 G CA 1.398 46.497 45.100 -0.003 0.000 0.767 498 G HN 0.517 nan 8.290 nan 0.000 0.552 499 C N 0.422 119.606 119.300 -0.193 0.000 2.475 499 C HA 0.385 4.845 4.460 0.000 0.000 0.279 499 C C 3.430 178.350 174.990 -0.116 0.000 1.322 499 C CA 0.764 59.629 59.018 -0.256 0.000 1.734 499 C CB -0.568 26.733 27.740 -0.733 0.000 2.005 499 C HN 0.549 nan 8.230 nan 0.000 0.495 500 A N -1.624 121.140 122.820 -0.093 0.000 1.984 500 A HA 0.062 4.382 4.320 0.000 0.000 0.214 500 A C 1.609 178.922 177.584 -0.451 0.000 1.173 500 A CA 0.722 52.658 52.037 -0.168 0.000 0.673 500 A CB -0.378 18.503 19.000 -0.198 0.000 0.830 500 A HN 0.747 nan 8.150 nan 0.000 0.453 501 W N -3.143 117.975 121.300 -0.303 0.000 2.968 501 W HA 0.266 4.926 4.660 0.000 0.000 0.253 501 W C 0.754 176.999 176.519 -0.457 0.000 1.150 501 W CA 0.013 57.057 57.345 -0.502 0.000 1.463 501 W CB 0.290 29.184 29.460 -0.944 0.000 0.906 501 W HN 0.265 nan 8.180 nan 0.000 0.650 502 Y N 0.973 121.385 120.300 0.187 0.000 2.607 502 Y HA 0.257 4.807 4.550 0.000 0.000 0.266 502 Y C 0.161 176.080 175.900 0.033 0.000 1.178 502 Y CA -1.103 57.048 58.100 0.086 0.000 1.226 502 Y CB -1.004 37.480 38.460 0.039 0.000 1.144 502 Y HN -0.064 nan 8.280 nan 0.000 0.528 503 E N 0.619 120.892 120.200 0.121 0.000 2.238 503 E HA -0.218 4.132 4.350 0.000 0.000 0.219 503 E C -1.007 175.632 176.600 0.064 0.000 1.275 503 E CA 0.389 56.833 56.400 0.073 0.000 0.714 503 E CB -1.506 28.234 29.700 0.067 0.000 1.154 503 E HN 0.445 nan 8.360 nan 0.000 0.363 504 L N 0.597 121.855 121.223 0.058 0.000 2.322 504 L HA 0.421 4.761 4.340 0.000 0.000 0.281 504 L C 0.965 177.845 176.870 0.016 0.000 1.014 504 L CA -0.878 53.983 54.840 0.035 0.000 0.815 504 L CB 1.567 43.645 42.059 0.032 0.000 1.247 504 L HN 0.098 nan 8.230 nan 0.000 0.421 505 T N -0.816 113.756 114.554 0.030 0.000 2.899 505 T HA 0.232 4.582 4.350 0.000 0.000 0.295 505 T C -1.937 172.808 174.700 0.076 0.000 1.033 505 T CA -1.626 60.501 62.100 0.046 0.000 1.084 505 T CB 1.381 70.281 68.868 0.054 0.000 0.979 505 T HN 0.309 nan 8.240 nan 0.000 0.532 506 P HA -0.170 nan 4.420 nan 0.000 0.216 506 P C 1.726 179.181 177.300 0.258 0.000 1.157 506 P CA 1.883 65.134 63.100 0.251 0.000 0.880 506 P CB -0.283 31.526 31.700 0.181 0.000 0.791 507 A N -0.501 122.412 122.820 0.153 0.000 1.908 507 A HA -0.275 4.045 4.320 0.000 0.000 0.218 507 A C 2.313 179.960 177.584 0.104 0.000 1.181 507 A CA 1.988 54.102 52.037 0.127 0.000 0.627 507 A CB -1.324 17.728 19.000 0.087 0.000 0.818 507 A HN 0.200 nan 8.150 nan 0.000 0.445 508 E N -1.069 119.175 120.200 0.074 0.000 2.072 508 E HA -0.132 4.218 4.350 0.000 0.000 0.191 508 E C 1.991 178.599 176.600 0.014 0.000 0.985 508 E CA 1.488 57.912 56.400 0.039 0.000 0.801 508 E CB -0.098 29.617 29.700 0.025 0.000 0.750 508 E HN 0.568 nan 8.360 nan 0.000 0.452 509 T N -0.063 114.488 114.554 -0.005 0.000 2.788 509 T HA -0.121 4.229 4.350 0.000 0.000 0.268 509 T C 1.995 176.623 174.700 -0.120 0.000 1.044 509 T CA 1.283 63.296 62.100 -0.145 0.000 1.139 509 T CB -0.175 68.472 68.868 -0.368 0.000 0.867 509 T HN 0.073 nan 8.240 nan 0.000 0.454 510 S N 0.791 116.536 115.700 0.075 0.000 2.368 510 S HA -0.084 4.386 4.470 0.000 0.000 0.225 510 S C 2.285 176.940 174.600 0.091 0.000 1.030 510 S CA 0.794 59.090 58.200 0.159 0.000 0.999 510 S CB -0.450 62.897 63.200 0.245 0.000 0.844 510 S HN 0.289 nan 8.310 nan 0.000 0.459 511 V N 2.027 121.981 119.914 0.067 0.000 2.490 511 V HA -0.182 3.938 4.120 0.000 0.000 0.250 511 V C 2.362 178.482 176.094 0.043 0.000 1.061 511 V CA 1.635 63.967 62.300 0.054 0.000 1.064 511 V CB -0.635 31.212 31.823 0.041 0.000 0.670 511 V HN 0.407 nan 8.190 nan 0.000 0.461 512 R N -0.400 120.110 120.500 0.017 0.000 2.075 512 R HA 0.065 4.405 4.340 0.000 0.000 0.226 512 R C 2.271 178.592 176.300 0.036 0.000 1.114 512 R CA 0.991 57.099 56.100 0.015 0.000 0.972 512 R CB -0.340 29.944 30.300 -0.026 0.000 0.869 512 R HN 0.382 nan 8.270 nan 0.000 0.437 513 L N 0.411 121.633 121.223 -0.002 0.000 2.141 513 L HA -0.105 4.235 4.340 0.000 0.000 0.209 513 L C 2.614 179.571 176.870 0.144 0.000 1.094 513 L CA 0.899 55.757 54.840 0.031 0.000 0.763 513 L CB -0.285 41.757 42.059 -0.028 0.000 0.908 513 L HN 0.054 nan 8.230 nan 0.000 0.437 514 R N 0.763 121.335 120.500 0.121 0.000 2.081 514 R HA -0.111 4.229 4.340 0.000 0.000 0.235 514 R C 2.273 178.651 176.300 0.129 0.000 1.131 514 R CA 1.674 57.851 56.100 0.129 0.000 0.960 514 R CB -0.688 29.675 30.300 0.104 0.000 0.856 514 R HN 0.306 nan 8.270 nan 0.000 0.436 515 A N -0.751 122.139 122.820 0.117 0.000 1.933 515 A HA -0.205 4.115 4.320 0.000 0.000 0.218 515 A C 2.134 179.797 177.584 0.131 0.000 1.175 515 A CA 1.563 53.663 52.037 0.105 0.000 0.628 515 A CB -0.915 18.139 19.000 0.089 0.000 0.814 515 A HN 0.546 nan 8.150 nan 0.000 0.444 516 Y N 0.021 120.346 120.300 0.042 0.000 2.089 516 Y HA -0.153 4.397 4.550 0.000 0.000 0.282 516 Y C 1.914 177.859 175.900 0.074 0.000 1.139 516 Y CA 1.851 59.980 58.100 0.048 0.000 1.123 516 Y CB -0.425 38.055 38.460 0.033 0.000 0.980 516 Y HN 0.184 nan 8.280 nan 0.000 0.493 517 L N 0.854 122.295 121.223 0.364 0.000 2.261 517 L HA -0.226 4.114 4.340 0.000 0.000 0.216 517 L C 1.579 178.508 176.870 0.099 0.000 1.114 517 L CA 1.740 56.725 54.840 0.241 0.000 0.777 517 L CB -1.121 41.073 42.059 0.225 0.000 0.910 517 L HN 0.363 nan 8.230 nan 0.000 0.440 518 N N -2.089 116.660 118.700 0.081 0.000 2.336 518 N HA 0.008 4.748 4.740 0.000 0.000 0.189 518 N C -0.153 175.372 175.510 0.025 0.000 1.113 518 N CA -0.028 53.053 53.050 0.051 0.000 0.858 518 N CB 0.347 38.870 38.487 0.059 0.000 0.970 518 N HN 0.180 nan 8.380 nan 0.000 0.471 519 T N 2.495 117.043 114.554 -0.011 0.000 2.744 519 T HA 0.289 4.639 4.350 0.000 0.000 0.291 519 T C -2.429 172.256 174.700 -0.026 0.000 0.957 519 T CA -1.282 60.803 62.100 -0.025 0.000 1.002 519 T CB 1.689 70.518 68.868 -0.066 0.000 0.919 519 T HN -0.070 nan 8.240 nan 0.000 0.468 520 P HA 0.357 nan 4.420 nan 0.000 0.269 520 P C 1.018 178.370 177.300 0.086 0.000 1.209 520 P CA 0.434 63.554 63.100 0.033 0.000 0.776 520 P CB 0.467 32.188 31.700 0.035 0.000 0.876 521 G N 0.570 109.379 108.800 0.016 0.000 2.176 521 G HA2 -0.179 3.782 3.960 0.000 0.000 0.232 521 G HA3 -0.179 3.782 3.960 0.000 0.000 0.232 521 G C -0.157 174.795 174.900 0.087 0.000 0.986 521 G CA -0.367 44.725 45.100 -0.013 0.000 0.643 521 G HN 0.433 nan 8.290 nan 0.000 0.522 522 L N 0.214 121.449 121.223 0.019 0.000 2.298 522 L HA 0.590 4.930 4.340 0.000 0.000 0.268 522 L C -2.024 174.879 176.870 0.056 0.000 1.010 522 L CA -2.573 52.250 54.840 -0.029 0.000 0.812 522 L CB 1.469 43.316 42.059 -0.355 0.000 1.331 522 L HN -0.174 nan 8.230 nan 0.000 0.450 523 P HA 0.051 nan 4.420 nan 0.000 0.268 523 P C -0.896 176.614 177.300 0.349 0.000 1.204 523 P CA -0.168 63.127 63.100 0.324 0.000 0.768 523 P CB 0.738 32.742 31.700 0.507 0.000 0.842 524 V N 1.637 121.613 119.914 0.103 0.000 2.973 524 V HA 0.785 4.905 4.120 0.000 0.000 0.314 524 V C -0.263 175.561 176.094 -0.450 0.000 1.066 524 V CA -0.682 61.578 62.300 -0.065 0.000 1.021 524 V CB 1.566 33.354 31.823 -0.058 0.000 1.076 524 V HN 0.819 nan 8.190 nan 0.000 0.462 525 C N 2.017 121.041 119.300 -0.460 0.000 3.284 525 C HA 0.520 4.980 4.460 0.000 0.000 0.338 525 C C -0.432 174.361 174.990 -0.329 0.000 1.237 525 C CA -0.377 58.247 59.018 -0.656 0.000 1.276 525 C CB 1.437 28.367 27.740 -1.351 0.000 1.601 525 C HN 1.140 nan 8.230 nan 0.000 0.494 526 Q N 2.338 121.943 119.800 -0.325 0.000 2.283 526 Q HA 0.134 4.474 4.340 0.000 0.000 0.301 526 Q C -0.108 175.709 176.000 -0.305 0.000 1.063 526 Q CA 1.096 56.684 55.803 -0.358 0.000 0.952 526 Q CB 0.395 28.740 28.738 -0.655 0.000 1.166 526 Q HN 0.619 nan 8.270 nan 0.000 0.381 527 D N 2.383 122.714 120.400 -0.116 0.000 2.455 527 D HA -0.021 4.620 4.640 0.000 0.000 0.234 527 D C -0.426 176.010 176.300 0.226 0.000 1.224 527 D CA 0.348 54.382 54.000 0.058 0.000 0.999 527 D CB -0.092 40.756 40.800 0.080 0.000 1.072 527 D HN 0.610 nan 8.370 nan 0.000 0.514 528 H N 2.911 122.107 119.070 0.211 0.000 2.486 528 H HA 0.163 4.719 4.556 0.000 0.000 0.284 528 H C 1.700 177.236 175.328 0.348 0.000 1.103 528 H CA -0.376 55.815 56.048 0.237 0.000 1.089 528 H CB 0.924 30.869 29.762 0.305 0.000 1.603 528 H HN 0.275 nan 8.280 nan 0.000 0.557 529 L N 0.391 121.873 121.223 0.431 0.000 1.971 529 L HA -0.223 4.117 4.340 0.000 0.000 0.215 529 L C 2.402 179.430 176.870 0.264 0.000 1.072 529 L CA 1.315 56.409 54.840 0.423 0.000 0.758 529 L CB -0.301 41.959 42.059 0.335 0.000 0.889 529 L HN 0.394 nan 8.230 nan 0.000 0.433 530 E N -0.056 120.254 120.200 0.184 0.000 2.065 530 E HA -0.281 4.069 4.350 0.000 0.000 0.201 530 E C 1.971 178.582 176.600 0.019 0.000 1.016 530 E CA 1.782 58.237 56.400 0.092 0.000 0.818 530 E CB -0.493 29.254 29.700 0.078 0.000 0.749 530 E HN 0.382 nan 8.360 nan 0.000 0.453 531 F N 0.072 119.946 119.950 -0.126 0.000 2.026 531 F HA -0.233 4.294 4.527 0.000 0.000 0.296 531 F C 2.240 177.871 175.800 -0.282 0.000 1.133 531 F CA 1.890 59.706 58.000 -0.305 0.000 1.188 531 F CB -0.938 37.725 39.000 -0.561 0.000 0.968 531 F HN 0.044 nan 8.300 nan 0.000 0.476 532 W N 0.938 122.056 121.300 -0.303 0.000 2.342 532 W HA -0.198 4.463 4.660 0.000 0.000 0.297 532 W C 2.674 178.790 176.519 -0.672 0.000 1.213 532 W CA 1.427 58.490 57.345 -0.469 0.000 1.251 532 W CB -0.591 28.788 29.460 -0.135 0.000 1.136 532 W HN 0.238 nan 8.180 nan 0.000 0.526 533 E N 0.705 120.604 120.200 -0.503 0.000 2.051 533 E HA -0.256 4.094 4.350 0.000 0.000 0.192 533 E C 2.253 178.764 176.600 -0.149 0.000 0.991 533 E CA 2.228 58.374 56.400 -0.423 0.000 0.799 533 E CB -0.331 29.303 29.700 -0.110 0.000 0.748 533 E HN 0.204 nan 8.360 nan 0.000 0.449 534 S N -0.150 115.456 115.700 -0.156 0.000 2.399 534 S HA -0.117 4.353 4.470 0.000 0.000 0.231 534 S C 2.075 176.646 174.600 -0.049 0.000 1.022 534 S CA 1.122 59.279 58.200 -0.071 0.000 0.983 534 S CB -0.418 62.711 63.200 -0.120 0.000 0.803 534 S HN 0.166 nan 8.310 nan 0.000 0.480 535 V N 1.007 120.765 119.914 -0.260 0.000 2.237 535 V HA -0.096 4.025 4.120 0.000 0.000 0.245 535 V C 2.250 178.331 176.094 -0.022 0.000 1.046 535 V CA 1.968 64.152 62.300 -0.194 0.000 1.007 535 V CB -1.021 30.586 31.823 -0.359 0.000 0.638 535 V HN 0.467 nan 8.190 nan 0.000 0.445 536 F N 0.634 120.564 119.950 -0.034 0.000 2.269 536 F HA -0.149 4.378 4.527 0.000 0.000 0.301 536 F C 2.561 178.352 175.800 -0.015 0.000 1.082 536 F CA 1.701 59.691 58.000 -0.016 0.000 1.360 536 F CB -1.074 37.891 39.000 -0.059 0.000 1.041 536 F HN 0.095 nan 8.300 nan 0.000 0.512 537 T N -0.834 113.813 114.554 0.155 0.000 2.849 537 T HA -0.149 4.201 4.350 0.000 0.000 0.270 537 T C 2.287 177.013 174.700 0.043 0.000 1.066 537 T CA 1.329 63.490 62.100 0.102 0.000 1.130 537 T CB -0.764 68.161 68.868 0.095 0.000 0.864 537 T HN 0.467 nan 8.240 nan 0.000 0.481 538 G N 1.028 109.859 108.800 0.050 0.000 2.494 538 G HA2 0.114 4.074 3.960 0.000 0.000 0.216 538 G HA3 0.114 4.074 3.960 0.000 0.000 0.216 538 G C 0.582 175.422 174.900 -0.101 0.000 1.140 538 G CA -0.182 44.841 45.100 -0.128 0.000 0.801 538 G HN 0.463 nan 8.290 nan 0.000 0.536 539 L N 3.276 124.407 121.223 -0.153 0.000 2.415 539 L HA 0.265 4.605 4.340 0.000 0.000 0.269 539 L C 0.577 177.339 176.870 -0.181 0.000 1.244 539 L CA -0.412 54.089 54.840 -0.565 0.000 1.113 539 L CB -0.622 41.027 42.059 -0.683 0.000 1.352 539 L HN 0.101 nan 8.230 nan 0.000 0.433 540 T N -2.950 111.661 114.554 0.095 0.000 2.950 540 T HA 0.409 4.760 4.350 0.000 0.000 0.288 540 T C 0.200 175.222 174.700 0.537 0.000 1.035 540 T CA -0.669 61.619 62.100 0.313 0.000 1.028 540 T CB 1.388 70.396 68.868 0.234 0.000 1.109 540 T HN 0.548 nan 8.240 nan 0.000 0.514 541 H N -1.137 118.082 119.070 0.249 0.000 2.756 541 H HA -0.114 4.442 4.556 0.000 0.000 0.315 541 H C 0.024 175.477 175.328 0.208 0.000 1.210 541 H CA 0.385 56.547 56.048 0.189 0.000 1.150 541 H CB -1.799 28.042 29.762 0.132 0.000 1.463 541 H HN 0.803 nan 8.280 nan 0.000 0.427 542 I N 0.210 120.978 120.570 0.330 0.000 2.779 542 I HA 0.024 4.194 4.170 0.000 0.000 0.285 542 I C 0.745 176.883 176.117 0.034 0.000 1.134 542 I CA -0.193 61.227 61.300 0.201 0.000 1.398 542 I CB 0.550 38.625 38.000 0.125 0.000 1.404 542 I HN 0.269 nan 8.210 nan 0.000 0.587 543 D N 5.495 125.871 120.400 -0.039 0.000 2.339 543 D HA 0.169 4.810 4.640 0.000 0.000 0.256 543 D C 0.763 177.004 176.300 -0.097 0.000 1.214 543 D CA 0.250 54.157 54.000 -0.156 0.000 0.877 543 D CB 1.630 42.148 40.800 -0.471 0.000 1.111 543 D HN 0.616 nan 8.370 nan 0.000 0.478 544 A N 4.295 127.073 122.820 -0.071 0.000 1.940 544 A HA -0.265 4.055 4.320 0.000 0.000 0.219 544 A C 1.953 179.539 177.584 0.003 0.000 1.176 544 A CA 1.886 53.907 52.037 -0.028 0.000 0.631 544 A CB -0.840 18.147 19.000 -0.021 0.000 0.814 544 A HN 0.833 nan 8.150 nan 0.000 0.446 545 H N -1.252 117.741 119.070 -0.128 0.000 2.387 545 H HA -0.069 4.487 4.556 0.000 0.000 0.299 545 H C 1.627 177.013 175.328 0.096 0.000 1.090 545 H CA 1.914 57.919 56.048 -0.070 0.000 1.332 545 H CB -0.365 29.303 29.762 -0.157 0.000 1.386 545 H HN 0.578 nan 8.280 nan 0.000 0.516 546 F N -0.791 119.104 119.950 -0.091 0.000 2.163 546 F HA -0.123 4.404 4.527 0.000 0.000 0.297 546 F C 2.602 178.322 175.800 -0.133 0.000 1.094 546 F CA 0.212 58.137 58.000 -0.125 0.000 1.290 546 F CB -0.084 38.886 39.000 -0.049 0.000 1.017 546 F HN 0.155 nan 8.300 nan 0.000 0.483 547 L N -0.414 120.854 121.223 0.075 0.000 1.989 547 L HA -0.286 4.054 4.340 0.000 0.000 0.211 547 L C 2.746 179.558 176.870 -0.097 0.000 1.071 547 L CA 1.595 56.411 54.840 -0.040 0.000 0.749 547 L CB -0.517 41.500 42.059 -0.070 0.000 0.890 547 L HN 0.136 nan 8.230 nan 0.000 0.431 548 S N -0.777 114.869 115.700 -0.091 0.000 2.374 548 S HA -0.296 4.174 4.470 0.000 0.000 0.227 548 S C 1.848 176.388 174.600 -0.101 0.000 1.037 548 S CA 1.807 59.941 58.200 -0.111 0.000 1.024 548 S CB -0.130 63.033 63.200 -0.062 0.000 0.861 548 S HN 0.512 nan 8.310 nan 0.000 0.456 549 Q N -0.372 119.367 119.800 -0.103 0.000 2.119 549 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 549 Q C 2.435 178.400 176.000 -0.058 0.000 0.972 549 Q CA 1.849 57.600 55.803 -0.087 0.000 0.847 549 Q CB -0.357 28.314 28.738 -0.112 0.000 0.903 549 Q HN 0.867 nan 8.270 nan 0.000 0.433 550 T N -1.431 113.087 114.554 -0.060 0.000 2.951 550 T HA -0.028 4.322 4.350 0.000 0.000 0.268 550 T C 1.577 176.266 174.700 -0.019 0.000 1.073 550 T CA 0.626 62.696 62.100 -0.050 0.000 1.134 550 T CB 0.036 68.875 68.868 -0.049 0.000 0.884 550 T HN 0.116 nan 8.240 nan 0.000 0.479 551 K N 1.145 121.503 120.400 -0.069 0.000 2.031 551 K HA -0.010 4.310 4.320 0.000 0.000 0.205 551 K C 2.613 179.295 176.600 0.136 0.000 1.049 551 K CA 1.288 57.551 56.287 -0.039 0.000 0.939 551 K CB -0.203 32.004 32.500 -0.487 0.000 0.717 551 K HN 0.435 nan 8.250 nan 0.000 0.438 552 Q N 0.002 119.836 119.800 0.057 0.000 2.369 552 Q HA -0.013 4.327 4.340 0.000 0.000 0.206 552 Q C 1.654 177.693 176.000 0.065 0.000 0.963 552 Q CA 0.817 56.671 55.803 0.086 0.000 0.894 552 Q CB 0.129 28.895 28.738 0.046 0.000 0.965 552 Q HN 0.291 nan 8.270 nan 0.000 0.475 553 A N -0.266 122.578 122.820 0.040 0.000 2.218 553 A HA 0.296 4.616 4.320 0.000 0.000 0.209 553 A C 1.554 179.156 177.584 0.030 0.000 1.168 553 A CA 0.707 52.756 52.037 0.020 0.000 0.804 553 A CB -0.161 18.831 19.000 -0.014 0.000 0.834 553 A HN 0.410 nan 8.150 nan 0.000 0.482 554 G N -0.121 108.721 108.800 0.069 0.000 2.148 554 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 554 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 554 G C -0.282 174.642 174.900 0.040 0.000 0.981 554 G CA 0.207 45.347 45.100 0.067 0.000 0.670 554 G HN 0.479 nan 8.290 nan 0.000 0.528 555 D N 0.929 121.345 120.400 0.028 0.000 2.449 555 D HA 0.129 4.769 4.640 0.000 0.000 0.236 555 D C 0.838 177.159 176.300 0.035 0.000 1.149 555 D CA 0.190 54.193 54.000 0.005 0.000 0.878 555 D CB 0.370 41.149 40.800 -0.036 0.000 1.198 555 D HN 0.266 nan 8.370 nan 0.000 0.446 556 N N 1.009 119.734 118.700 0.041 0.000 2.525 556 N HA 0.097 4.837 4.740 0.000 0.000 0.271 556 N C 0.153 175.757 175.510 0.156 0.000 1.194 556 N CA -0.215 52.842 53.050 0.012 0.000 0.964 556 N CB 0.273 38.821 38.487 0.101 0.000 1.126 556 N HN 0.343 nan 8.380 nan 0.000 0.452 557 F N -1.079 118.911 119.950 0.066 0.000 2.891 557 F HA -0.161 4.366 4.527 0.000 0.000 0.272 557 F C -1.123 174.750 175.800 0.121 0.000 1.004 557 F CA -0.387 57.677 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 -0.258 nan 4.420 nan 0.000 0.218 558 P C 1.584 178.992 177.300 0.180 0.000 1.148 558 P CA 1.758 64.939 63.100 0.135 0.000 0.822 558 P CB 0.024 31.765 31.700 0.068 0.000 0.784 559 Y N 0.933 121.333 120.300 0.166 0.000 2.133 559 Y HA -0.132 4.418 4.550 0.000 0.000 0.287 559 Y C 2.586 178.685 175.900 0.331 0.000 1.134 559 Y CA 1.476 59.718 58.100 0.236 0.000 1.133 559 Y CB -0.959 37.674 38.460 0.289 0.000 0.987 559 Y HN -0.273 nan 8.280 nan 0.000 0.502 560 L N -1.311 120.229 121.223 0.529 0.000 2.042 560 L HA -0.247 4.093 4.340 0.000 0.000 0.210 560 L C 2.285 179.406 176.870 0.417 0.000 1.076 560 L CA 1.162 56.250 54.840 0.412 0.000 0.749 560 L CB -0.950 41.171 42.059 0.103 0.000 0.893 560 L HN 0.133 nan 8.230 nan 0.000 0.432 561 V N 0.334 120.415 119.914 0.280 0.000 2.261 561 V HA -0.315 3.805 4.120 0.000 0.000 0.246 561 V C 2.802 179.033 176.094 0.229 0.000 1.047 561 V CA 2.004 64.410 62.300 0.177 0.000 1.015 561 V CB -0.918 30.851 31.823 -0.090 0.000 0.642 561 V HN 0.494 nan 8.190 nan 0.000 0.446 562 A N -1.427 121.469 122.820 0.126 0.000 1.933 562 A HA -0.270 4.051 4.320 0.000 0.000 0.218 562 A C 2.148 179.808 177.584 0.127 0.000 1.175 562 A CA 2.026 54.121 52.037 0.097 0.000 0.628 562 A CB -0.779 18.242 19.000 0.035 0.000 0.814 562 A HN 0.617 nan 8.150 nan 0.000 0.444 563 Y N 0.246 120.555 120.300 0.015 0.000 2.181 563 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 563 Y C 2.630 178.574 175.900 0.075 0.000 1.146 563 Y CA 2.295 60.412 58.100 0.028 0.000 1.164 563 Y CB -0.374 38.130 38.460 0.073 0.000 0.982 563 Y HN 0.469 nan 8.280 nan 0.000 0.515 564 Q N 0.236 120.143 119.800 0.177 0.000 2.124 564 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 564 Q C 2.164 178.087 176.000 -0.129 0.000 0.977 564 Q CA 1.851 57.641 55.803 -0.023 0.000 0.850 564 Q CB -0.541 28.277 28.738 0.135 0.000 0.901 564 Q HN 0.458 nan 8.270 nan 0.000 0.429 565 A N -0.671 122.160 122.820 0.018 0.000 1.930 565 A HA -0.144 4.177 4.320 0.000 0.000 0.217 565 A C 2.293 179.865 177.584 -0.019 0.000 1.175 565 A CA 1.803 53.763 52.037 -0.128 0.000 0.627 565 A CB -0.998 17.808 19.000 -0.324 0.000 0.815 565 A HN 0.486 nan 8.150 nan 0.000 0.443 566 T N -0.286 114.322 114.554 0.089 0.000 2.708 566 T HA -0.128 4.222 4.350 0.000 0.000 0.266 566 T C 1.898 176.532 174.700 -0.111 0.000 1.037 566 T CA 1.663 63.814 62.100 0.084 0.000 1.146 566 T CB -0.447 68.307 68.868 -0.190 0.000 0.865 566 T HN 0.143 nan 8.240 nan 0.000 0.435 567 V N 0.949 120.676 119.914 -0.311 0.000 2.332 567 V HA -0.228 3.892 4.120 0.000 0.000 0.248 567 V C 2.849 178.817 176.094 -0.209 0.000 1.055 567 V CA 1.485 63.590 62.300 -0.324 0.000 1.038 567 V CB -0.796 30.702 31.823 -0.542 0.000 0.651 567 V HN 0.627 nan 8.190 nan 0.000 0.450 568 C N 0.083 119.249 119.300 -0.222 0.000 2.413 568 C HA -0.155 4.306 4.460 0.000 0.000 0.278 568 C C 3.113 178.052 174.990 -0.085 0.000 1.224 568 C CA 0.942 59.841 59.018 -0.198 0.000 1.732 568 C CB -1.427 26.141 27.740 -0.286 0.000 2.050 568 C HN 0.643 nan 8.230 nan 0.000 0.463 569 A N 0.524 123.347 122.820 0.005 0.000 1.892 569 A HA -0.243 4.077 4.320 0.000 0.000 0.218 569 A C 2.178 179.792 177.584 0.050 0.000 1.188 569 A CA 1.784 53.877 52.037 0.093 0.000 0.631 569 A CB -0.618 18.547 19.000 0.275 0.000 0.822 569 A HN 0.701 nan 8.150 nan 0.000 0.447 570 R N -0.867 119.647 120.500 0.024 0.000 2.193 570 R HA 0.006 4.346 4.340 0.000 0.000 0.229 570 R C 1.754 178.063 176.300 0.015 0.000 1.110 570 R CA 0.931 57.042 56.100 0.017 0.000 0.988 570 R CB -0.260 30.047 30.300 0.012 0.000 0.871 570 R HN 0.500 nan 8.270 nan 0.000 0.458 571 A N 0.162 122.979 122.820 -0.005 0.000 2.348 571 A HA 0.051 4.371 4.320 0.000 0.000 0.224 571 A C 0.259 177.810 177.584 -0.055 0.000 1.227 571 A CA -0.253 51.771 52.037 -0.021 0.000 0.885 571 A CB 0.243 19.228 19.000 -0.025 0.000 0.933 571 A HN 0.291 nan 8.150 nan 0.000 0.506 572 Q N -1.599 118.191 119.800 -0.018 0.000 2.461 572 Q HA -0.240 4.101 4.340 0.000 0.000 0.273 572 Q C 0.276 176.226 176.000 -0.082 0.000 1.163 572 Q CA 0.419 56.229 55.803 0.011 0.000 0.929 572 Q CB -2.084 26.708 28.738 0.090 0.000 1.334 572 Q HN 0.907 nan 8.270 nan 0.000 0.499 573 A N 0.760 123.509 122.820 -0.119 0.000 2.320 573 A HA 0.831 5.151 4.320 0.000 0.000 0.334 573 A C -2.258 175.228 177.584 -0.163 0.000 1.147 573 A CA -1.448 50.484 52.037 -0.175 0.000 0.820 573 A CB 0.977 19.855 19.000 -0.202 0.000 1.218 573 A HN 0.028 nan 8.150 nan 0.000 0.482 574 P HA 0.336 nan 4.420 nan 0.000 0.276 574 P C -2.753 174.212 177.300 -0.558 0.000 1.252 574 P CA -1.440 61.485 63.100 -0.292 0.000 0.802 574 P CB 0.480 32.089 31.700 -0.152 0.000 1.035 575 P HA 0.196 nan 4.420 nan 0.000 0.275 575 P C -2.014 174.643 177.300 -1.071 0.000 1.266 575 P CA -1.617 60.802 63.100 -1.136 0.000 0.793 575 P CB -0.717 30.179 31.700 -1.339 0.000 1.074 576 P HA -0.142 nan 4.420 nan 0.000 0.217 576 P C 0.631 177.653 177.300 -0.462 0.000 1.148 576 P CA 1.865 64.575 63.100 -0.650 0.000 0.834 576 P CB -0.014 31.394 31.700 -0.487 0.000 0.783 577 S N -4.140 111.231 115.700 -0.548 0.000 2.757 577 S HA 0.368 4.838 4.470 0.000 0.000 0.285 577 S C -1.436 172.965 174.600 -0.331 0.000 1.196 577 S CA -0.891 57.150 58.200 -0.265 0.000 0.856 577 S CB 0.066 63.290 63.200 0.040 0.000 1.212 577 S HN 0.017 nan 8.310 nan 0.000 0.516 578 W N 1.693 123.057 121.300 0.108 0.000 2.390 578 W HA 0.335 4.995 4.660 0.000 0.000 0.397 578 W C -0.163 176.437 176.519 0.134 0.000 0.839 578 W CA -0.410 57.006 57.345 0.118 0.000 2.576 578 W CB 0.222 29.713 29.460 0.053 0.000 1.346 578 W HN 0.872 nan 8.180 nan 0.000 0.708 579 D N -1.502 119.104 120.400 0.345 0.000 2.432 579 D HA 0.040 4.681 4.640 0.000 0.000 0.258 579 D C 1.587 177.971 176.300 0.141 0.000 1.146 579 D CA -0.215 53.909 54.000 0.207 0.000 1.015 579 D CB 0.981 41.862 40.800 0.136 0.000 1.107 579 D HN -0.159 nan 8.370 nan 0.000 0.529 580 Q N 0.122 119.957 119.800 0.059 0.000 2.142 580 Q HA -0.302 4.038 4.340 0.000 0.000 0.213 580 Q C 1.929 177.876 176.000 -0.088 0.000 1.004 580 Q CA 1.756 57.562 55.803 0.005 0.000 0.883 580 Q CB -0.688 28.040 28.738 -0.017 0.000 0.939 580 Q HN 0.757 nan 8.270 nan 0.000 0.413 581 M N -1.142 118.319 119.600 -0.231 0.000 2.192 581 M HA -0.206 4.274 4.480 0.000 0.000 0.259 581 M C 0.483 176.363 176.300 -0.701 0.000 1.071 581 M CA 1.740 56.716 55.300 -0.541 0.000 1.082 581 M CB -0.067 32.057 32.600 -0.793 0.000 1.373 581 M HN 0.263 nan 8.290 nan 0.000 0.408 582 W N 0.112 121.386 121.300 -0.044 0.000 3.102 582 W HA 0.196 4.856 4.660 0.000 0.000 0.401 582 W C 1.644 178.150 176.519 -0.022 0.000 1.070 582 W CA -0.471 56.813 57.345 -0.101 0.000 1.921 582 W CB -0.076 29.262 29.460 -0.204 0.000 1.118 582 W HN 0.209 nan 8.180 nan 0.000 0.647 583 K N 0.343 120.828 120.400 0.142 0.000 2.160 583 K HA -0.252 4.069 4.320 0.000 0.000 0.206 583 K C 1.750 178.420 176.600 0.116 0.000 1.047 583 K CA 1.965 58.345 56.287 0.155 0.000 0.930 583 K CB -1.199 31.350 32.500 0.081 0.000 0.720 583 K HN 0.317 nan 8.250 nan 0.000 0.450 584 C N -0.256 119.055 119.300 0.019 0.000 2.421 584 C HA 0.137 4.597 4.460 0.000 0.000 0.296 584 C C 1.940 176.904 174.990 -0.043 0.000 1.470 584 C CA -0.108 58.885 59.018 -0.041 0.000 1.779 584 C CB -1.321 26.301 27.740 -0.196 0.000 1.715 584 C HN 0.516 nan 8.230 nan 0.000 0.564 585 L N -0.248 120.995 121.223 0.033 0.000 2.638 585 L HA 0.226 4.566 4.340 0.000 0.000 0.232 585 L C 2.571 179.643 176.870 0.337 0.000 1.099 585 L CA -0.074 54.836 54.840 0.116 0.000 0.883 585 L CB -0.469 41.593 42.059 0.005 0.000 1.136 585 L HN 0.207 nan 8.230 nan 0.000 0.492 586 I N 1.388 122.185 120.570 0.378 0.000 2.248 586 I HA -0.338 3.832 4.170 0.000 0.000 0.248 586 I C 2.498 178.676 176.117 0.101 0.000 1.107 586 I CA 1.713 63.148 61.300 0.225 0.000 1.373 586 I CB -0.387 37.679 38.000 0.109 0.000 1.055 586 I HN 0.407 nan 8.210 nan 0.000 0.418 587 R N 0.388 120.970 120.500 0.136 0.000 2.249 587 R HA -0.158 4.182 4.340 0.000 0.000 0.230 587 R C 1.505 177.875 176.300 0.117 0.000 1.121 587 R CA 1.272 57.440 56.100 0.113 0.000 0.997 587 R CB -0.052 30.336 30.300 0.147 0.000 0.867 587 R HN 0.380 nan 8.270 nan 0.000 0.465 588 L N 0.074 121.394 121.223 0.161 0.000 2.664 588 L HA 0.208 4.548 4.340 0.000 0.000 0.233 588 L C 1.875 178.836 176.870 0.152 0.000 1.113 588 L CA 0.380 55.312 54.840 0.155 0.000 0.896 588 L CB -0.006 42.166 42.059 0.187 0.000 1.163 588 L HN 0.012 nan 8.230 nan 0.000 0.497 589 K N 1.206 121.692 120.400 0.144 0.000 2.117 589 K HA -0.251 4.069 4.320 0.000 0.000 0.215 589 K C -0.611 176.029 176.600 0.067 0.000 1.053 589 K CA 2.306 58.644 56.287 0.084 0.000 0.935 589 K CB -0.840 31.522 32.500 -0.230 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 0.048 0.000 1.146 590 P CA 1.819 64.933 63.100 0.022 0.000 0.808 590 P CB 0.013 31.717 31.700 0.006 0.000 0.779 591 T N -4.479 110.125 114.554 0.083 0.000 3.040 591 T HA 0.138 4.488 4.350 0.000 0.000 0.252 591 T C 0.772 175.593 174.700 0.202 0.000 1.064 591 T CA -0.025 62.136 62.100 0.102 0.000 1.110 591 T CB -0.806 68.119 68.868 0.095 0.000 0.921 591 T HN -0.092 nan 8.240 nan 0.000 0.480 592 L N 4.103 125.449 121.223 0.206 0.000 2.453 592 L HA 0.399 4.739 4.340 0.000 0.000 0.272 592 L C 0.483 177.520 176.870 0.278 0.000 1.182 592 L CA -0.367 54.603 54.840 0.218 0.000 0.858 592 L CB 0.043 42.216 42.059 0.191 0.000 1.120 592 L HN 0.568 nan 8.230 nan 0.000 0.474 593 H N 1.384 120.479 119.070 0.041 0.000 3.037 593 H HA 0.628 5.184 4.556 0.000 0.000 0.336 593 H C -0.159 175.171 175.328 0.004 0.000 1.323 593 H CA -0.372 55.695 56.048 0.031 0.000 1.159 593 H CB 1.050 30.828 29.762 0.026 0.000 1.882 593 H HN 0.783 nan 8.280 nan 0.000 0.535 594 G N 0.813 109.574 108.800 -0.066 0.000 2.627 594 G HA2 -0.110 3.850 3.960 0.000 0.000 0.214 594 G HA3 -0.110 3.850 3.960 0.000 0.000 0.214 594 G C -3.008 171.825 174.900 -0.111 0.000 1.331 594 G CA -0.489 44.538 45.100 -0.122 0.000 0.891 594 G HN 0.756 nan 8.290 nan 0.000 0.539 595 P HA 0.424 nan 4.420 nan 0.000 0.276 595 P C -0.184 177.020 177.300 -0.160 0.000 1.252 595 P CA 0.034 63.064 63.100 -0.116 0.000 0.802 595 P CB 0.925 32.571 31.700 -0.091 0.000 1.035 596 T N 2.830 117.271 114.554 -0.188 0.000 2.817 596 T HA 0.295 4.646 4.350 0.000 0.000 0.293 596 T C -2.190 172.376 174.700 -0.223 0.000 0.964 596 T CA -1.106 60.843 62.100 -0.252 0.000 1.085 596 T CB 0.049 68.720 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 -0.390 176.736 177.300 -0.290 0.000 1.794 597 P CA -0.615 62.364 63.100 -0.203 0.000 1.088 597 P CB -0.167 31.414 31.700 -0.198 0.000 1.923 598 L N 2.629 123.697 121.223 -0.258 0.000 2.562 598 L HA -0.012 4.328 4.340 0.000 0.000 0.271 598 L C 0.917 177.580 176.870 -0.346 0.000 1.167 598 L CA 0.765 55.425 54.840 -0.299 0.000 0.917 598 L CB -0.172 41.756 42.059 -0.217 0.000 1.187 598 L HN 0.280 nan 8.230 nan 0.000 0.482 599 L N 5.849 126.731 121.223 -0.567 0.000 2.298 599 L HA 0.123 4.463 4.340 0.000 0.000 0.209 599 L C -0.473 175.933 176.870 -0.774 0.000 1.084 599 L CA 0.059 54.440 54.840 -0.765 0.000 0.816 599 L CB -0.284 41.026 42.059 -1.249 0.000 0.967 599 L HN 0.714 nan 8.230 nan 0.000 0.460 600 Y N -3.044 117.100 120.300 -0.260 0.000 2.814 600 Y HA 0.466 5.016 4.550 0.000 0.000 0.348 600 Y C -0.863 174.878 175.900 -0.264 0.000 1.245 600 Y CA -2.264 55.560 58.100 -0.459 0.000 1.086 600 Y CB 0.437 38.315 38.460 -0.970 0.000 1.373 600 Y HN -0.240 nan 8.280 nan 0.000 0.451 601 R N 1.109 121.613 120.500 0.006 0.000 2.265 601 R HA 0.614 4.954 4.340 0.000 0.000 0.328 601 R C -0.260 176.090 176.300 0.084 0.000 0.969 601 R CA -0.464 55.670 56.100 0.057 0.000 0.832 601 R CB 1.035 31.345 30.300 0.017 0.000 1.139 601 R HN 0.790 nan 8.270 nan 0.000 0.457 602 L N 1.266 122.583 121.223 0.156 0.000 2.731 602 L HA 0.390 4.731 4.340 0.000 0.000 0.240 602 L C 0.898 177.822 176.870 0.089 0.000 1.120 602 L CA -0.063 54.836 54.840 0.099 0.000 0.913 602 L CB 0.801 42.948 42.059 0.147 0.000 1.213 602 L HN 0.830 nan 8.230 nan 0.000 0.515 603 G N -0.496 108.377 108.800 0.122 0.000 2.435 603 G HA2 0.523 4.483 3.960 0.000 0.000 0.296 603 G HA3 0.523 4.483 3.960 0.000 0.000 0.296 603 G C -1.587 173.373 174.900 0.100 0.000 1.240 603 G CA -0.052 45.108 45.100 0.101 0.000 0.872 603 G HN -0.057 nan 8.290 nan 0.000 0.480 604 A N -0.830 122.046 122.820 0.094 0.000 2.425 604 A HA 0.579 4.900 4.320 0.000 0.000 0.249 604 A C -0.129 177.496 177.584 0.067 0.000 1.084 604 A CA -0.015 52.063 52.037 0.070 0.000 0.781 604 A CB 0.538 19.576 19.000 0.063 0.000 1.019 604 A HN 1.374 nan 8.150 nan 0.000 0.490 605 V N 3.224 123.151 119.914 0.022 0.000 2.378 605 V HA 0.260 4.380 4.120 0.000 0.000 0.288 605 V C 0.426 176.502 176.094 -0.031 0.000 1.016 605 V CA -0.162 62.122 62.300 -0.026 0.000 0.840 605 V CB 0.966 32.758 31.823 -0.051 0.000 0.994 605 V HN 1.119 nan 8.190 nan 0.000 0.431 606 Q N 2.309 122.082 119.800 -0.046 0.000 2.442 606 Q HA 0.162 4.502 4.340 0.000 0.000 0.228 606 Q C 0.973 176.949 176.000 -0.041 0.000 0.902 606 Q CA 0.103 55.892 55.803 -0.023 0.000 0.933 606 Q CB 0.376 29.122 28.738 0.014 0.000 1.071 606 Q HN 0.772 nan 8.270 nan 0.000 0.562 607 N N 1.204 119.848 118.700 -0.092 0.000 2.424 607 N HA -0.013 4.727 4.740 0.000 0.000 0.257 607 N C -0.698 174.757 175.510 -0.091 0.000 1.250 607 N CA -0.003 52.991 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 -0.029 nan 8.380 nan 0.000 0.477 608 E N -0.416 119.741 120.200 -0.072 0.000 2.422 608 E HA 0.185 4.535 4.350 0.000 0.000 0.260 608 E C -0.746 175.796 176.600 -0.098 0.000 1.108 608 E CA -0.102 56.258 56.400 -0.067 0.000 0.943 608 E CB 0.778 30.449 29.700 -0.049 0.000 0.961 608 E HN 0.193 nan 8.360 nan 0.000 0.443 609 V N 1.391 121.253 119.914 -0.087 0.000 2.789 609 V HA 0.309 4.429 4.120 0.000 0.000 0.311 609 V C -0.203 175.841 176.094 -0.084 0.000 1.073 609 V CA -0.625 61.613 62.300 -0.104 0.000 0.921 609 V CB 2.232 33.993 31.823 -0.103 0.000 1.009 609 V HN 0.679 nan 8.190 nan 0.000 0.426 610 T N 1.333 115.832 114.554 -0.092 0.000 2.829 610 T HA 0.474 4.824 4.350 0.000 0.000 0.280 610 T C 0.489 175.151 174.700 -0.064 0.000 0.999 610 T CA 0.238 62.298 62.100 -0.067 0.000 0.983 610 T CB 1.324 70.155 68.868 -0.062 0.000 0.968 610 T HN 0.945 nan 8.240 nan 0.000 0.446 611 T N -0.089 114.439 114.554 -0.044 0.000 3.215 611 T HA 0.141 4.491 4.350 0.000 0.000 0.271 611 T C 1.386 176.081 174.700 -0.009 0.000 1.012 611 T CA 0.223 62.302 62.100 -0.035 0.000 0.899 611 T CB -0.381 68.467 68.868 -0.033 0.000 1.089 611 T HN 0.653 nan 8.240 nan 0.000 0.552 612 T N -1.905 112.648 114.554 -0.003 0.000 3.086 612 T HA 0.120 4.470 4.350 0.000 0.000 0.250 612 T C 0.635 175.341 174.700 0.011 0.000 1.074 612 T CA -0.402 61.698 62.100 -0.001 0.000 0.988 612 T CB -0.508 68.349 68.868 -0.019 0.000 0.988 612 T HN 0.534 nan 8.240 nan 0.000 0.530 613 H N 2.818 121.858 119.070 -0.050 0.000 2.928 613 H HA 0.129 4.685 4.556 0.000 0.000 0.338 613 H C -1.729 173.592 175.328 -0.011 0.000 1.047 613 H CA -1.427 54.595 56.048 -0.043 0.000 1.435 613 H CB 1.547 31.268 29.762 -0.068 0.000 1.428 613 H HN -0.012 nan 8.280 nan 0.000 0.590 614 P HA -0.215 nan 4.420 nan 0.000 0.217 614 P C 1.667 179.072 177.300 0.175 0.000 1.158 614 P CA 1.580 64.659 63.100 -0.036 0.000 0.887 614 P CB 0.182 31.787 31.700 -0.158 0.000 0.792 615 I N -1.428 119.377 120.570 0.391 0.000 2.179 615 I HA -0.253 3.917 4.170 0.000 0.000 0.242 615 I C 2.153 178.422 176.117 0.253 0.000 1.088 615 I CA 1.736 63.238 61.300 0.338 0.000 1.357 615 I CB -1.129 37.072 38.000 0.335 0.000 1.051 615 I HN 0.007 nan 8.210 nan 0.000 0.409 616 T N 0.614 115.277 114.554 0.180 0.000 2.684 616 T HA -0.227 4.123 4.350 0.000 0.000 0.267 616 T C 1.889 176.643 174.700 0.091 0.000 1.036 616 T CA 1.516 63.660 62.100 0.073 0.000 1.148 616 T CB -0.222 68.659 68.868 0.021 0.000 0.863 616 T HN 0.296 nan 8.240 nan 0.000 0.436 617 K N -0.037 120.425 120.400 0.104 0.000 2.097 617 K HA -0.113 4.208 4.320 0.000 0.000 0.206 617 K C 2.119 178.787 176.600 0.114 0.000 1.049 617 K CA 1.292 57.629 56.287 0.083 0.000 0.933 617 K CB -0.317 32.223 32.500 0.066 0.000 0.717 617 K HN 0.374 nan 8.250 nan 0.000 0.442 618 Y N 1.648 121.972 120.300 0.040 0.000 2.181 618 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 618 Y C 1.771 177.697 175.900 0.044 0.000 1.146 618 Y CA 1.226 59.347 58.100 0.035 0.000 1.164 618 Y CB -0.035 38.448 38.460 0.038 0.000 0.982 618 Y HN -0.090 nan 8.280 nan 0.000 0.515 619 I N 0.187 120.757 120.570 0.001 0.000 2.179 619 I HA -0.352 3.818 4.170 0.000 0.000 0.242 619 I C 2.402 178.513 176.117 -0.009 0.000 1.088 619 I CA 1.738 63.018 61.300 -0.034 0.000 1.357 619 I CB -1.340 36.755 38.000 0.159 0.000 1.051 619 I HN 0.370 nan 8.210 nan 0.000 0.409 620 M N 0.620 120.232 119.600 0.020 0.000 2.108 620 M HA -0.198 4.282 4.480 0.000 0.000 0.261 620 M C 2.437 178.719 176.300 -0.030 0.000 1.066 620 M CA 2.223 57.533 55.300 0.017 0.000 1.107 620 M CB -0.525 32.084 32.600 0.015 0.000 1.356 620 M HN 0.263 nan 8.290 nan 0.000 0.406 621 A N -0.732 122.047 122.820 -0.069 0.000 1.969 621 A HA -0.153 4.167 4.320 0.000 0.000 0.218 621 A C 2.220 179.722 177.584 -0.137 0.000 1.169 621 A CA 1.444 53.428 52.037 -0.090 0.000 0.635 621 A CB -1.154 17.803 19.000 -0.071 0.000 0.810 621 A HN 0.628 nan 8.150 nan 0.000 0.445 622 C N -0.945 118.224 119.300 -0.220 0.000 2.432 622 C HA -0.019 4.441 4.460 0.000 0.000 0.280 622 C C 2.762 177.779 174.990 0.044 0.000 1.353 622 C CA 1.231 60.146 59.018 -0.171 0.000 1.766 622 C CB -1.260 26.276 27.740 -0.340 0.000 1.924 622 C HN 0.644 nan 8.230 nan 0.000 0.509 623 M N -0.106 119.507 119.600 0.021 0.000 2.394 623 M HA -0.046 4.434 4.480 0.000 0.000 0.266 623 M C 2.246 178.426 176.300 -0.199 0.000 1.098 623 M CA 1.043 56.246 55.300 -0.161 0.000 1.149 623 M CB -0.409 32.115 32.600 -0.127 0.000 1.369 623 M HN 0.202 nan 8.290 nan 0.000 0.450 624 S N 0.645 116.275 115.700 -0.117 0.000 2.419 624 S HA 0.144 4.614 4.470 0.000 0.000 0.233 624 S C 0.749 175.284 174.600 -0.108 0.000 1.016 624 S CA 0.845 58.984 58.200 -0.102 0.000 0.974 624 S CB -0.170 62.990 63.200 -0.066 0.000 0.786 624 S HN 0.563 nan 8.310 nan 0.000 0.492 625 A N 0.000 122.756 122.820 -0.107 0.000 2.254 625 A HA 0.000 4.320 4.320 0.000 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