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 2q6s_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH IXXXXXXXKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE XXXXXXXXXH PLLQEIYKD 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.598 176.600 -0.003 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 208 S N 1.010 116.707 115.700 -0.006 0.000 4.069 208 S HA 0.589 5.059 4.470 0.001 0.000 0.192 208 S C 0.631 175.230 174.600 -0.002 0.000 1.441 208 S CA 0.603 58.799 58.200 -0.007 0.000 0.994 208 S CB 0.309 63.501 63.200 -0.013 0.000 1.456 208 S HN 0.576 nan 8.310 nan 0.000 0.458 209 A N 1.306 124.128 122.820 0.003 0.000 2.018 209 A HA 0.049 4.369 4.320 0.001 0.000 0.165 209 A C 1.384 178.976 177.584 0.013 0.000 1.969 209 A CA 0.168 52.209 52.037 0.008 0.000 1.528 209 A CB -0.062 18.941 19.000 0.006 0.000 1.630 209 A HN 0.574 nan 8.150 nan 0.000 0.325 210 D N 0.864 121.270 120.400 0.011 0.000 2.323 210 D HA 0.019 4.659 4.640 0.001 0.000 0.209 210 D C 1.620 177.931 176.300 0.019 0.000 0.973 210 D CA 0.552 54.560 54.000 0.013 0.000 0.874 210 D CB -0.111 40.692 40.800 0.006 0.000 0.930 210 D HN 0.486 nan 8.370 nan 0.000 0.521 211 L N 0.237 121.470 121.223 0.016 0.000 2.072 211 L HA -0.020 4.320 4.340 0.001 0.000 0.205 211 L C 2.787 179.676 176.870 0.032 0.000 1.079 211 L CA 0.753 55.605 54.840 0.021 0.000 0.752 211 L CB -0.286 41.777 42.059 0.007 0.000 0.906 211 L HN -0.090 nan 8.230 nan 0.000 0.436 212 R N -0.052 120.463 120.500 0.025 0.000 2.235 212 R HA 0.006 4.347 4.340 0.001 0.000 0.213 212 R C 2.079 178.409 176.300 0.050 0.000 1.059 212 R CA 1.026 57.144 56.100 0.030 0.000 0.997 212 R CB -0.125 30.184 30.300 0.016 0.000 0.884 212 R HN 0.316 nan 8.270 nan 0.000 0.462 213 A N 0.762 123.613 122.820 0.052 0.000 1.984 213 A HA -0.046 4.274 4.320 0.001 0.000 0.214 213 A C 1.995 179.640 177.584 0.102 0.000 1.173 213 A CA 0.318 52.396 52.037 0.069 0.000 0.673 213 A CB -0.109 18.917 19.000 0.044 0.000 0.830 213 A HN 0.188 nan 8.150 nan 0.000 0.453 214 L N -0.164 121.109 121.223 0.084 0.000 2.109 214 L HA 0.105 4.445 4.340 0.001 0.000 0.207 214 L C 2.502 179.472 176.870 0.167 0.000 1.086 214 L CA 2.018 56.923 54.840 0.109 0.000 0.760 214 L CB -0.718 41.382 42.059 0.068 0.000 0.910 214 L HN 0.289 nan 8.230 nan 0.000 0.437 215 A N -0.683 122.215 122.820 0.130 0.000 1.902 215 A HA -0.188 4.132 4.320 0.001 0.000 0.217 215 A C 2.374 180.060 177.584 0.171 0.000 1.181 215 A CA 1.660 53.778 52.037 0.135 0.000 0.623 215 A CB -0.540 18.506 19.000 0.078 0.000 0.818 215 A HN 0.354 nan 8.150 nan 0.000 0.443 216 K N -0.994 119.504 120.400 0.163 0.000 2.103 216 K HA -0.132 4.188 4.320 0.001 0.000 0.204 216 K C 1.885 178.630 176.600 0.241 0.000 1.052 216 K CA 1.657 58.060 56.287 0.194 0.000 0.945 216 K CB -0.476 32.110 32.500 0.143 0.000 0.722 216 K HN 0.752 nan 8.250 nan 0.000 0.443 217 H N 0.903 120.053 119.070 0.134 0.000 2.290 217 H HA -0.044 4.513 4.556 0.001 0.000 0.298 217 H C 2.076 177.499 175.328 0.158 0.000 1.087 217 H CA 2.120 58.238 56.048 0.117 0.000 1.291 217 H CB -0.216 29.593 29.762 0.078 0.000 1.369 217 H HN 0.027 nan 8.280 nan 0.000 0.492 218 L N -0.863 120.501 121.223 0.235 0.000 2.017 218 L HA -0.215 4.126 4.340 0.001 0.000 0.208 218 L C 2.346 179.425 176.870 0.349 0.000 1.073 218 L CA 1.577 56.581 54.840 0.273 0.000 0.745 218 L CB -0.699 41.556 42.059 0.327 0.000 0.894 218 L HN 0.354 nan 8.230 nan 0.000 0.432 219 Y N 1.349 121.743 120.300 0.157 0.000 2.114 219 Y HA -0.336 4.214 4.550 0.001 0.000 0.282 219 Y C 2.353 178.358 175.900 0.176 0.000 1.165 219 Y CA 1.850 60.023 58.100 0.121 0.000 1.148 219 Y CB -0.427 38.068 38.460 0.059 0.000 0.972 219 Y HN 0.244 nan 8.280 nan 0.000 0.504 220 D N -0.803 119.607 120.400 0.017 0.000 2.123 220 D HA -0.170 4.470 4.640 0.001 0.000 0.196 220 D C 2.372 178.633 176.300 -0.066 0.000 0.992 220 D CA 1.663 55.608 54.000 -0.092 0.000 0.833 220 D CB -0.298 40.485 40.800 -0.028 0.000 0.954 220 D HN 0.342 nan 8.370 nan 0.000 0.455 221 S N -0.495 115.204 115.700 -0.002 0.000 2.357 221 S HA -0.150 4.320 4.470 0.001 0.000 0.221 221 S C 1.836 176.572 174.600 0.226 0.000 1.031 221 S CA 0.422 58.667 58.200 0.075 0.000 0.982 221 S CB -0.344 62.898 63.200 0.070 0.000 0.853 221 S HN 0.366 nan 8.310 nan 0.000 0.458 222 Y N 1.999 122.428 120.300 0.217 0.000 2.193 222 Y HA -0.178 4.372 4.550 0.001 0.000 0.285 222 Y C 1.896 177.821 175.900 0.042 0.000 1.166 222 Y CA 1.440 59.592 58.100 0.087 0.000 1.181 222 Y CB -0.179 38.305 38.460 0.040 0.000 0.976 222 Y HN 0.176 nan 8.280 nan 0.000 0.520 223 I N 0.822 121.432 120.570 0.066 0.000 2.315 223 I HA -0.243 3.927 4.170 0.001 0.000 0.248 223 I C 2.327 178.388 176.117 -0.093 0.000 1.117 223 I CA 1.710 62.968 61.300 -0.070 0.000 1.404 223 I CB -1.052 36.806 38.000 -0.236 0.000 1.071 223 I HN 0.307 nan 8.210 nan 0.000 0.419 224 K N 0.731 121.075 120.400 -0.093 0.000 2.155 224 K HA -0.063 4.258 4.320 0.001 0.000 0.203 224 K C 2.095 178.591 176.600 -0.173 0.000 1.052 224 K CA 1.370 57.594 56.287 -0.105 0.000 0.948 224 K CB 0.190 32.641 32.500 -0.081 0.000 0.728 224 K HN 0.072 nan 8.250 nan 0.000 0.448 225 S N -0.192 115.336 115.700 -0.287 0.000 2.421 225 S HA 0.125 4.596 4.470 0.001 0.000 0.224 225 S C -0.145 174.001 174.600 -0.757 0.000 1.035 225 S CA 0.258 58.117 58.200 -0.569 0.000 0.953 225 S CB 0.062 62.774 63.200 -0.814 0.000 0.810 225 S HN 0.165 nan 8.310 nan 0.000 0.497 226 F N 2.400 122.178 119.950 -0.287 0.000 2.332 226 F HA 0.394 4.921 4.527 0.000 0.000 0.368 226 F C -1.587 174.083 175.800 -0.217 0.000 1.110 226 F CA -2.620 55.192 58.000 -0.314 0.000 1.087 226 F CB 0.867 39.525 39.000 -0.570 0.000 1.235 226 F HN -0.039 nan 8.300 nan 0.000 0.470 227 P HA -0.181 nan 4.420 nan 0.000 0.214 227 P C 0.508 177.818 177.300 0.016 0.000 1.163 227 P CA 0.984 64.080 63.100 -0.007 0.000 0.883 227 P CB 0.530 32.229 31.700 -0.002 0.000 0.788 228 L N 1.968 123.209 121.223 0.030 0.000 2.334 228 L HA 0.226 4.567 4.340 0.001 0.000 0.286 228 L C 0.429 177.318 176.870 0.031 0.000 1.108 228 L CA -0.360 54.502 54.840 0.036 0.000 0.875 228 L CB -0.385 41.700 42.059 0.043 0.000 1.246 228 L HN 0.006 nan 8.230 nan 0.000 0.439 229 T N 0.276 114.863 114.554 0.055 0.000 2.816 229 T HA 0.216 4.566 4.350 0.001 0.000 0.282 229 T C 1.112 175.884 174.700 0.120 0.000 0.993 229 T CA -0.389 61.772 62.100 0.101 0.000 0.994 229 T CB 1.039 70.007 68.868 0.167 0.000 1.025 229 T HN 0.612 nan 8.240 nan 0.000 0.529 230 K N 0.439 120.941 120.400 0.170 0.000 2.057 230 K HA -0.083 4.237 4.320 0.001 0.000 0.207 230 K C 2.481 179.149 176.600 0.114 0.000 1.049 230 K CA 1.232 57.602 56.287 0.137 0.000 0.931 230 K CB -0.907 31.683 32.500 0.151 0.000 0.714 230 K HN 0.725 nan 8.250 nan 0.000 0.440 231 A N 1.566 124.463 122.820 0.128 0.000 1.903 231 A HA -0.264 4.057 4.320 0.001 0.000 0.219 231 A C 2.083 179.715 177.584 0.081 0.000 1.191 231 A CA 2.078 54.176 52.037 0.100 0.000 0.638 231 A CB -0.546 18.526 19.000 0.119 0.000 0.823 231 A HN 0.384 nan 8.150 nan 0.000 0.451 232 K N -0.875 119.577 120.400 0.086 0.000 2.025 232 K HA -0.000 4.320 4.320 0.001 0.000 0.207 232 K C 2.285 178.925 176.600 0.066 0.000 1.049 232 K CA 1.014 57.342 56.287 0.069 0.000 0.933 232 K CB -0.303 32.237 32.500 0.067 0.000 0.714 232 K HN 0.402 nan 8.250 nan 0.000 0.438 233 A N 1.360 124.225 122.820 0.075 0.000 1.940 233 A HA -0.170 4.151 4.320 0.001 0.000 0.219 233 A C 1.975 179.605 177.584 0.076 0.000 1.176 233 A CA 1.345 53.430 52.037 0.080 0.000 0.631 233 A CB -0.391 18.661 19.000 0.087 0.000 0.814 233 A HN 0.166 nan 8.150 nan 0.000 0.446 234 R N -0.092 120.449 120.500 0.069 0.000 2.081 234 R HA -0.006 4.335 4.340 0.001 0.000 0.235 234 R C 2.356 178.678 176.300 0.038 0.000 1.131 234 R CA 1.426 57.559 56.100 0.055 0.000 0.960 234 R CB -1.567 28.763 30.300 0.049 0.000 0.856 234 R HN 0.523 nan 8.270 nan 0.000 0.436 235 A N 0.684 123.526 122.820 0.037 0.000 1.933 235 A HA -0.087 4.233 4.320 0.001 0.000 0.218 235 A C 2.267 179.860 177.584 0.015 0.000 1.175 235 A CA 1.265 53.316 52.037 0.024 0.000 0.628 235 A CB -0.485 18.532 19.000 0.028 0.000 0.814 235 A HN 0.235 nan 8.150 nan 0.000 0.444 236 I N -0.708 119.877 120.570 0.025 0.000 2.353 236 I HA -0.188 3.982 4.170 0.001 0.000 0.248 236 I C 2.258 178.366 176.117 -0.015 0.000 1.119 236 I CA 0.866 62.176 61.300 0.016 0.000 1.417 236 I CB -0.227 37.800 38.000 0.046 0.000 1.078 236 I HN 0.253 nan 8.210 nan 0.000 0.421 237 L N 0.136 121.361 121.223 0.003 0.000 2.131 237 L HA -0.100 4.240 4.340 0.001 0.000 0.206 237 L C 2.585 179.415 176.870 -0.067 0.000 1.087 237 L CA 1.602 56.423 54.840 -0.033 0.000 0.767 237 L CB -0.618 41.475 42.059 0.057 0.000 0.917 237 L HN 0.382 nan 8.230 nan 0.000 0.441 238 T N -3.984 110.551 114.554 -0.030 0.000 3.081 238 T HA 0.142 4.493 4.350 0.001 0.000 0.255 238 T C 1.499 176.173 174.700 -0.043 0.000 1.113 238 T CA 0.431 62.512 62.100 -0.032 0.000 1.082 238 T CB 0.233 69.095 68.868 -0.011 0.000 0.939 238 T HN 0.411 nan 8.240 nan 0.000 0.506 239 G N 1.906 110.679 108.800 -0.046 0.000 2.203 239 G HA2 -0.367 3.593 3.960 0.001 0.000 0.263 239 G HA3 -0.367 3.593 3.960 0.001 0.000 0.263 239 G C 0.680 175.564 174.900 -0.026 0.000 1.012 239 G CA 0.783 45.857 45.100 -0.043 0.000 0.749 239 G HN 0.602 nan 8.290 nan 0.000 0.512 240 K N -0.525 119.865 120.400 -0.016 0.000 2.097 240 K HA -0.016 4.304 4.320 0.001 0.000 0.206 240 K C 0.895 177.492 176.600 -0.005 0.000 1.049 240 K CA 1.484 57.765 56.287 -0.009 0.000 0.933 240 K CB -0.055 32.443 32.500 -0.003 0.000 0.717 240 K HN 0.401 nan 8.250 nan 0.000 0.442 241 T N 1.216 115.769 114.554 -0.001 0.000 2.727 241 T HA 0.108 4.459 4.350 0.001 0.000 0.298 241 T C -0.294 174.404 174.700 -0.003 0.000 0.942 241 T CA -0.307 61.794 62.100 0.001 0.000 0.997 241 T CB 1.504 70.378 68.868 0.009 0.000 0.917 241 T HN 0.001 nan 8.240 nan 0.000 0.487 242 T N 3.793 118.345 114.554 -0.005 0.000 3.419 242 T HA 0.110 4.461 4.350 0.001 0.000 0.228 242 T C 0.623 175.321 174.700 -0.002 0.000 0.939 242 T CA -0.414 61.681 62.100 -0.008 0.000 0.992 242 T CB -0.056 68.805 68.868 -0.011 0.000 1.186 242 T HN 0.437 nan 8.240 nan 0.000 0.612 243 D N 2.297 122.698 120.400 0.002 0.000 2.129 243 D HA 0.122 4.763 4.640 0.001 0.000 0.220 243 D C 0.478 176.783 176.300 0.007 0.000 0.988 243 D CA 0.998 55.002 54.000 0.006 0.000 0.904 243 D CB 0.300 41.106 40.800 0.010 0.000 1.018 243 D HN 0.237 nan 8.370 nan 0.000 0.444 244 K N -0.516 119.890 120.400 0.011 0.000 2.443 244 K HA 0.466 4.787 4.320 0.001 0.000 0.252 244 K C -0.774 175.835 176.600 0.016 0.000 0.933 244 K CA -0.372 55.925 56.287 0.016 0.000 0.792 244 K CB 2.486 35.000 32.500 0.023 0.000 1.185 244 K HN -0.154 nan 8.250 nan 0.000 0.425 245 S N 3.614 119.322 115.700 0.013 0.000 2.562 245 S HA 0.212 4.682 4.470 0.001 0.000 0.281 245 S C -1.981 172.644 174.600 0.042 0.000 1.333 245 S CA -0.866 57.337 58.200 0.005 0.000 1.052 245 S CB 0.122 63.315 63.200 -0.013 0.000 0.884 245 S HN 0.420 nan 8.310 nan 0.000 0.506 246 P HA 0.176 nan 4.420 nan 0.000 0.274 246 P C -0.637 176.755 177.300 0.153 0.000 1.231 246 P CA -0.473 62.697 63.100 0.117 0.000 0.790 246 P CB 0.315 32.099 31.700 0.141 0.000 0.951 247 F N 2.572 122.570 119.950 0.080 0.000 2.504 247 F HA 0.183 4.711 4.527 0.001 0.000 0.369 247 F C -0.245 175.650 175.800 0.159 0.000 1.082 247 F CA -0.101 57.954 58.000 0.092 0.000 1.216 247 F CB 0.498 39.533 39.000 0.058 0.000 1.108 247 F HN -0.008 nan 8.300 nan 0.000 0.554 248 V N 8.199 127.821 119.914 -0.487 0.000 2.439 248 V HA 0.267 4.388 4.120 0.001 0.000 0.282 248 V C 0.238 176.222 176.094 -0.183 0.000 1.039 248 V CA -0.659 61.584 62.300 -0.094 0.000 0.913 248 V CB 1.376 33.226 31.823 0.045 0.000 0.983 248 V HN 0.561 nan 8.190 nan 0.000 0.460 249 I N 6.165 126.753 120.570 0.030 0.000 2.359 249 I HA 0.292 4.463 4.170 0.001 0.000 0.284 249 I C 0.151 176.142 176.117 -0.210 0.000 1.018 249 I CA -0.279 60.918 61.300 -0.172 0.000 1.173 249 I CB 0.722 38.660 38.000 -0.103 0.000 1.326 249 I HN 0.864 nan 8.210 nan 0.000 0.462 250 Y N 3.282 123.416 120.300 -0.276 0.000 2.432 250 Y HA 0.398 4.949 4.550 0.001 0.000 0.252 250 Y C -0.037 175.788 175.900 -0.125 0.000 1.097 250 Y CA -0.683 57.343 58.100 -0.124 0.000 1.250 250 Y CB 0.260 38.695 38.460 -0.042 0.000 1.245 250 Y HN 0.488 nan 8.280 nan 0.000 0.522 251 D N -1.385 118.553 120.400 -0.769 0.000 2.838 251 D HA 0.115 4.755 4.640 0.001 0.000 0.334 251 D C 0.523 176.511 176.300 -0.521 0.000 1.315 251 D CA -0.608 53.171 54.000 -0.368 0.000 0.917 251 D CB 0.553 41.298 40.800 -0.092 0.000 1.435 251 D HN -0.040 nan 8.370 nan 0.000 0.517 252 M N 0.469 120.033 119.600 -0.060 0.000 2.175 252 M HA 0.098 4.578 4.480 0.001 0.000 0.264 252 M C 1.281 177.524 176.300 -0.095 0.000 1.063 252 M CA 1.840 57.149 55.300 0.014 0.000 1.119 252 M CB -1.078 31.587 32.600 0.109 0.000 1.377 252 M HN 0.499 nan 8.290 nan 0.000 0.415 253 N N -1.022 117.602 118.700 -0.126 0.000 2.171 253 N HA -0.124 4.617 4.740 0.001 0.000 0.184 253 N C 1.598 177.035 175.510 -0.120 0.000 1.021 253 N CA 1.531 54.525 53.050 -0.094 0.000 0.854 253 N CB -0.132 38.325 38.487 -0.051 0.000 0.994 253 N HN 0.450 nan 8.380 nan 0.000 0.426 254 S N 0.810 116.333 115.700 -0.295 0.000 2.402 254 S HA -0.096 4.374 4.470 0.001 0.000 0.229 254 S C 1.927 176.502 174.600 -0.043 0.000 1.021 254 S CA 0.497 58.568 58.200 -0.215 0.000 0.974 254 S CB -0.517 62.258 63.200 -0.709 0.000 0.800 254 S HN 0.244 nan 8.310 nan 0.000 0.484 255 L N 1.132 122.209 121.223 -0.243 0.000 1.989 255 L HA 0.053 4.394 4.340 0.001 0.000 0.211 255 L C 2.584 179.449 176.870 -0.009 0.000 1.071 255 L CA 1.963 56.721 54.840 -0.137 0.000 0.749 255 L CB -0.570 41.370 42.059 -0.198 0.000 0.890 255 L HN 0.284 nan 8.230 nan 0.000 0.431 256 M N -1.581 118.005 119.600 -0.023 0.000 2.175 256 M HA -0.217 4.264 4.480 0.001 0.000 0.264 256 M C 2.292 178.589 176.300 -0.005 0.000 1.063 256 M CA 2.047 57.343 55.300 -0.006 0.000 1.119 256 M CB -0.254 32.341 32.600 -0.008 0.000 1.377 256 M HN 0.418 nan 8.290 nan 0.000 0.415 257 M N -0.328 119.279 119.600 0.011 0.000 2.175 257 M HA -0.073 4.408 4.480 0.001 0.000 0.264 257 M C 1.988 178.173 176.300 -0.191 0.000 1.063 257 M CA 1.765 57.054 55.300 -0.019 0.000 1.119 257 M CB -0.370 32.298 32.600 0.112 0.000 1.377 257 M HN 0.347 nan 8.290 nan 0.000 0.415 258 G N 0.093 108.820 108.800 -0.123 0.000 2.450 258 G HA2 -0.217 3.744 3.960 0.001 0.000 0.220 258 G HA3 -0.217 3.744 3.960 0.001 0.000 0.220 258 G C 1.186 176.095 174.900 0.015 0.000 1.130 258 G CA 0.942 45.893 45.100 -0.248 0.000 0.760 258 G HN 0.616 nan 8.290 nan 0.000 0.557 259 E N 0.286 120.565 120.200 0.133 0.000 2.285 259 E HA -0.024 4.327 4.350 0.001 0.000 0.194 259 E C 1.702 178.325 176.600 0.039 0.000 0.997 259 E CA 0.729 57.268 56.400 0.231 0.000 0.845 259 E CB 0.065 29.824 29.700 0.098 0.000 0.782 259 E HN 0.325 nan 8.360 nan 0.000 0.491 260 D N 0.754 121.118 120.400 -0.061 0.000 2.137 260 D HA -0.049 4.592 4.640 0.001 0.000 0.202 260 D C 1.692 177.899 176.300 -0.155 0.000 0.970 260 D CA 0.953 54.895 54.000 -0.096 0.000 0.837 260 D CB 0.148 40.895 40.800 -0.089 0.000 0.981 260 D HN -0.007 nan 8.370 nan 0.000 0.475 261 K N 0.093 120.336 120.400 -0.262 0.000 1.995 261 K HA 0.116 4.437 4.320 0.001 0.000 0.207 261 K C 0.793 177.213 176.600 -0.301 0.000 1.041 261 K CA 0.335 56.438 56.287 -0.307 0.000 0.942 261 K CB -0.014 32.187 32.500 -0.499 0.000 0.731 261 K HN 0.105 nan 8.250 nan 0.000 0.439 262 I N 2.272 122.604 120.570 -0.397 0.000 2.754 262 I HA -0.096 4.074 4.170 0.001 0.000 0.285 262 I C 1.402 177.207 176.117 -0.521 0.000 1.166 262 I CA 0.137 61.116 61.300 -0.534 0.000 1.417 262 I CB 0.679 38.143 38.000 -0.895 0.000 1.382 262 I HN 0.136 nan 8.210 nan 0.000 0.588 263 K N 4.341 124.457 120.400 -0.474 0.000 1.985 263 K HA 0.006 4.327 4.320 0.001 0.000 0.210 263 K C -0.192 176.260 176.600 -0.247 0.000 1.047 263 K CA 0.962 57.072 56.287 -0.295 0.000 0.932 263 K CB -0.174 32.202 32.500 -0.207 0.000 0.716 263 K HN 0.389 nan 8.250 nan 0.000 0.439 264 F N 0.891 120.753 119.950 -0.147 0.000 2.027 264 F HA -0.271 4.256 4.527 0.001 0.000 0.363 264 F C 0.802 176.381 175.800 -0.368 0.000 1.128 264 F CA -0.013 57.840 58.000 -0.246 0.000 1.197 264 F CB -0.265 38.535 39.000 -0.334 0.000 1.872 264 F HN 0.107 nan 8.300 nan 0.000 0.735 265 K N 2.170 122.407 120.400 -0.272 0.000 2.379 265 K HA -0.041 4.280 4.320 0.001 0.000 0.194 265 K C 1.224 177.516 176.600 -0.513 0.000 1.031 265 K CA 1.174 57.215 56.287 -0.411 0.000 1.037 265 K CB 0.015 32.248 32.500 -0.445 0.000 0.824 265 K HN 0.886 nan 8.250 nan 0.000 0.516 266 H N -0.106 118.644 119.070 -0.533 0.000 2.553 266 H HA 0.181 4.737 4.556 0.001 0.000 0.265 266 H C 1.037 176.302 175.328 -0.105 0.000 0.964 266 H CA -0.553 55.306 56.048 -0.314 0.000 1.156 266 H CB -0.464 29.131 29.762 -0.279 0.000 1.411 266 H HN 0.135 nan 8.280 nan 0.000 0.558 276 E N 2.791 122.978 120.200 -0.021 0.000 2.331 276 E HA 0.046 4.397 4.350 0.001 0.000 0.272 276 E C 0.841 177.392 176.600 -0.082 0.000 1.036 276 E CA 0.179 56.548 56.400 -0.051 0.000 0.864 276 E CB 2.022 31.682 29.700 -0.067 0.000 1.035 276 E HN 0.088 nan 8.360 nan 0.000 0.408 277 V N 4.942 124.812 119.914 -0.073 0.000 2.255 277 V HA -0.282 3.839 4.120 0.001 0.000 0.247 277 V C 1.870 177.885 176.094 -0.132 0.000 1.051 277 V CA 2.922 65.186 62.300 -0.060 0.000 1.018 277 V CB -0.647 31.176 31.823 -0.000 0.000 0.641 277 V HN 0.764 nan 8.190 nan 0.000 0.445 278 A N -0.026 122.641 122.820 -0.254 0.000 1.969 278 A HA -0.046 4.274 4.320 0.001 0.000 0.218 278 A C 2.203 179.359 177.584 -0.713 0.000 1.169 278 A CA 1.878 53.632 52.037 -0.473 0.000 0.635 278 A CB -0.559 18.074 19.000 -0.612 0.000 0.810 278 A HN 0.573 nan 8.150 nan 0.000 0.445 279 I N -0.673 119.541 120.570 -0.594 0.000 2.252 279 I HA -0.159 4.011 4.170 0.001 0.000 0.245 279 I C 2.541 178.599 176.117 -0.099 0.000 1.102 279 I CA 1.476 62.554 61.300 -0.370 0.000 1.385 279 I CB -1.087 36.799 38.000 -0.190 0.000 1.064 279 I HN 0.376 nan 8.210 nan 0.000 0.414 280 R N 0.807 121.259 120.500 -0.080 0.000 2.081 280 R HA -0.124 4.217 4.340 0.001 0.000 0.235 280 R C 2.343 178.629 176.300 -0.024 0.000 1.131 280 R CA 1.352 57.452 56.100 0.000 0.000 0.960 280 R CB -0.119 30.179 30.300 -0.003 0.000 0.856 280 R HN 0.276 nan 8.270 nan 0.000 0.436 281 I N -0.385 120.158 120.570 -0.045 0.000 2.252 281 I HA -0.270 3.901 4.170 0.001 0.000 0.245 281 I C 2.057 178.179 176.117 0.007 0.000 1.102 281 I CA 1.053 62.339 61.300 -0.023 0.000 1.385 281 I CB -0.316 37.724 38.000 0.068 0.000 1.064 281 I HN 0.171 nan 8.210 nan 0.000 0.414 282 F N 1.589 121.464 119.950 -0.124 0.000 2.171 282 F HA -0.274 4.254 4.527 0.001 0.000 0.300 282 F C 2.609 178.318 175.800 -0.152 0.000 1.090 282 F CA 1.880 59.792 58.000 -0.146 0.000 1.293 282 F CB -0.335 38.562 39.000 -0.172 0.000 1.013 282 F HN 0.034 nan 8.300 nan 0.000 0.486 283 Q N -0.097 119.567 119.800 -0.227 0.000 2.172 283 Q HA -0.051 4.289 4.340 0.001 0.000 0.200 283 Q C 2.370 178.097 176.000 -0.455 0.000 0.964 283 Q CA 1.373 56.978 55.803 -0.331 0.000 0.855 283 Q CB -0.578 28.142 28.738 -0.030 0.000 0.918 283 Q HN 0.516 nan 8.270 nan 0.000 0.444 284 G N 0.195 108.596 108.800 -0.665 0.000 2.408 284 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 284 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 284 G C 1.544 176.187 174.900 -0.428 0.000 1.150 284 G CA 0.805 45.232 45.100 -1.121 0.000 0.776 284 G HN 0.527 nan 8.290 nan 0.000 0.542 285 C N -0.159 118.955 119.300 -0.311 0.000 2.435 285 C HA 0.028 4.489 4.460 0.001 0.000 0.279 285 C C 2.867 177.701 174.990 -0.261 0.000 1.321 285 C CA 1.318 60.230 59.018 -0.178 0.000 1.752 285 C CB -0.651 27.098 27.740 0.016 0.000 1.959 285 C HN 0.393 nan 8.230 nan 0.000 0.500 286 Q N 0.000 119.513 119.800 -0.478 0.000 2.016 286 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 286 Q C 1.934 177.720 176.000 -0.357 0.000 0.978 286 Q CA 1.611 57.071 55.803 -0.573 0.000 0.833 286 Q CB -1.158 26.959 28.738 -1.035 0.000 0.895 286 Q HN 0.790 nan 8.270 nan 0.000 0.427 287 F N 1.885 121.604 119.950 -0.385 0.000 2.063 287 F HA -0.321 4.206 4.527 0.001 0.000 0.298 287 F C 2.517 178.303 175.800 -0.024 0.000 1.109 287 F CA 2.113 60.082 58.000 -0.052 0.000 1.212 287 F CB -0.076 38.937 39.000 0.022 0.000 0.973 287 F HN 0.031 nan 8.300 nan 0.000 0.480 288 R N 0.465 121.084 120.500 0.198 0.000 2.096 288 R HA -0.105 4.235 4.340 0.001 0.000 0.235 288 R C 2.264 178.551 176.300 -0.022 0.000 1.127 288 R CA 1.966 58.139 56.100 0.121 0.000 0.968 288 R CB -1.050 29.304 30.300 0.091 0.000 0.861 288 R HN 0.292 nan 8.270 nan 0.000 0.440 289 S N -0.494 115.155 115.700 -0.085 0.000 2.356 289 S HA -0.109 4.362 4.470 0.001 0.000 0.223 289 S C 1.913 176.451 174.600 -0.103 0.000 1.032 289 S CA 1.403 59.529 58.200 -0.122 0.000 1.005 289 S CB -0.325 62.775 63.200 -0.167 0.000 0.867 289 S HN 0.165 nan 8.310 nan 0.000 0.449 290 V N 1.915 121.775 119.914 -0.090 0.000 2.332 290 V HA -0.203 3.917 4.120 0.001 0.000 0.248 290 V C 2.377 178.401 176.094 -0.117 0.000 1.055 290 V CA 1.702 63.957 62.300 -0.076 0.000 1.038 290 V CB -0.652 31.156 31.823 -0.024 0.000 0.651 290 V HN 0.495 nan 8.190 nan 0.000 0.450 291 E N 0.078 120.184 120.200 -0.157 0.000 2.058 291 E HA -0.230 4.120 4.350 0.001 0.000 0.194 291 E C 2.354 178.924 176.600 -0.049 0.000 0.997 291 E CA 1.368 57.700 56.400 -0.113 0.000 0.801 291 E CB -0.326 29.334 29.700 -0.066 0.000 0.746 291 E HN 0.607 nan 8.360 nan 0.000 0.450 292 A N 0.934 123.737 122.820 -0.029 0.000 1.902 292 A HA -0.158 4.162 4.320 0.001 0.000 0.217 292 A C 2.493 180.088 177.584 0.018 0.000 1.181 292 A CA 1.204 53.249 52.037 0.014 0.000 0.623 292 A CB -0.702 18.291 19.000 -0.012 0.000 0.818 292 A HN 0.128 nan 8.150 nan 0.000 0.443 293 V N 0.007 119.906 119.914 -0.025 0.000 2.392 293 V HA -0.275 3.846 4.120 0.001 0.000 0.249 293 V C 2.682 178.768 176.094 -0.013 0.000 1.059 293 V CA 2.136 64.425 62.300 -0.019 0.000 1.051 293 V CB -0.647 31.153 31.823 -0.037 0.000 0.658 293 V HN 0.554 nan 8.190 nan 0.000 0.455 294 Q N -0.538 119.241 119.800 -0.035 0.000 2.187 294 Q HA -0.095 4.245 4.340 0.001 0.000 0.199 294 Q C 2.198 178.154 176.000 -0.074 0.000 0.957 294 Q CA 1.031 56.805 55.803 -0.048 0.000 0.857 294 Q CB -0.113 28.589 28.738 -0.060 0.000 0.929 294 Q HN 0.730 nan 8.270 nan 0.000 0.453 295 E N 0.302 120.450 120.200 -0.086 0.000 2.072 295 E HA -0.084 4.267 4.350 0.001 0.000 0.191 295 E C 2.022 178.466 176.600 -0.260 0.000 0.985 295 E CA 0.661 56.926 56.400 -0.225 0.000 0.801 295 E CB -0.039 29.537 29.700 -0.208 0.000 0.750 295 E HN 0.294 nan 8.360 nan 0.000 0.452 296 I N 1.048 121.629 120.570 0.019 0.000 2.315 296 I HA -0.217 3.954 4.170 0.001 0.000 0.248 296 I C 2.326 178.479 176.117 0.060 0.000 1.117 296 I CA 1.030 62.431 61.300 0.168 0.000 1.404 296 I CB -0.312 37.804 38.000 0.194 0.000 1.071 296 I HN 0.064 nan 8.210 nan 0.000 0.419 297 T N -0.115 114.438 114.554 -0.002 0.000 2.777 297 T HA -0.215 4.135 4.350 0.001 0.000 0.266 297 T C 1.838 176.503 174.700 -0.058 0.000 1.040 297 T CA 1.394 63.480 62.100 -0.023 0.000 1.141 297 T CB -0.214 68.657 68.868 0.004 0.000 0.868 297 T HN 0.418 nan 8.240 nan 0.000 0.444 298 E N -0.230 119.927 120.200 -0.071 0.000 2.072 298 E HA -0.166 4.184 4.350 0.001 0.000 0.191 298 E C 2.010 178.555 176.600 -0.091 0.000 0.985 298 E CA 0.903 57.251 56.400 -0.086 0.000 0.801 298 E CB -0.170 29.457 29.700 -0.121 0.000 0.750 298 E HN 0.598 nan 8.360 nan 0.000 0.452 299 Y N 0.896 121.055 120.300 -0.235 0.000 2.145 299 Y HA -0.176 4.375 4.550 0.001 0.000 0.286 299 Y C 2.116 177.917 175.900 -0.165 0.000 1.145 299 Y CA 1.679 59.672 58.100 -0.178 0.000 1.148 299 Y CB -0.671 37.716 38.460 -0.120 0.000 0.981 299 Y HN 0.107 nan 8.280 nan 0.000 0.507 300 A N 0.526 123.148 122.820 -0.330 0.000 1.958 300 A HA -0.282 4.038 4.320 0.001 0.000 0.221 300 A C 2.195 179.290 177.584 -0.815 0.000 1.178 300 A CA 2.249 53.811 52.037 -0.793 0.000 0.642 300 A CB -0.665 17.693 19.000 -1.070 0.000 0.816 300 A HN 0.574 nan 8.150 nan 0.000 0.453 301 K N 0.014 120.198 120.400 -0.359 0.000 2.283 301 K HA -0.084 4.236 4.320 0.001 0.000 0.202 301 K C 2.202 178.797 176.600 -0.007 0.000 1.048 301 K CA 1.284 57.566 56.287 -0.009 0.000 0.948 301 K CB -0.130 32.403 32.500 0.055 0.000 0.742 301 K HN 0.661 nan 8.250 nan 0.000 0.458 302 S N 0.745 116.367 115.700 -0.130 0.000 2.489 302 S HA 0.014 4.484 4.470 0.001 0.000 0.228 302 S C 0.827 175.460 174.600 0.055 0.000 0.995 302 S CA -0.127 58.053 58.200 -0.033 0.000 0.934 302 S CB -0.318 62.785 63.200 -0.161 0.000 0.771 302 S HN 0.102 nan 8.310 nan 0.000 0.522 303 I N 3.367 123.864 120.570 -0.122 0.000 2.581 303 I HA 0.204 4.374 4.170 0.001 0.000 0.285 303 I C -2.371 173.791 176.117 0.076 0.000 1.129 303 I CA -2.116 59.162 61.300 -0.036 0.000 1.397 303 I CB 0.258 38.190 38.000 -0.114 0.000 1.399 303 I HN 0.045 nan 8.210 nan 0.000 0.537 304 P HA -0.043 nan 4.420 nan 0.000 0.258 304 P C 0.906 178.238 177.300 0.054 0.000 1.172 304 P CA 0.947 64.048 63.100 0.001 0.000 0.762 304 P CB 0.492 32.150 31.700 -0.070 0.000 0.764 305 G N 2.857 111.691 108.800 0.057 0.000 2.241 305 G HA2 -0.387 3.573 3.960 0.001 0.000 0.244 305 G HA3 -0.387 3.573 3.960 0.001 0.000 0.244 305 G C 0.884 175.828 174.900 0.072 0.000 0.998 305 G CA 0.210 45.340 45.100 0.051 0.000 0.621 305 G HN 0.490 nan 8.290 nan 0.000 0.519 306 F N 2.314 122.259 119.950 -0.008 0.000 2.065 306 F HA -0.111 4.416 4.527 0.000 0.000 0.298 306 F C 2.806 178.606 175.800 -0.001 0.000 1.112 306 F CA 3.534 61.532 58.000 -0.004 0.000 1.212 306 F CB -0.396 38.597 39.000 -0.012 0.000 0.975 306 F HN 0.518 nan 8.300 nan 0.000 0.476 307 V N -1.470 118.482 119.914 0.064 0.000 2.759 307 V HA -0.217 3.904 4.120 0.001 0.000 0.256 307 V C 1.395 177.435 176.094 -0.089 0.000 1.080 307 V CA 2.223 64.509 62.300 -0.024 0.000 1.101 307 V CB -1.452 30.419 31.823 0.079 0.000 0.698 307 V HN 0.444 nan 8.190 nan 0.000 0.477 308 N N 0.531 119.187 118.700 -0.073 0.000 2.463 308 N HA 0.246 4.987 4.740 0.001 0.000 0.181 308 N C 0.320 175.769 175.510 -0.102 0.000 1.078 308 N CA 0.019 53.029 53.050 -0.067 0.000 0.902 308 N CB -0.175 38.291 38.487 -0.035 0.000 0.970 308 N HN 0.466 nan 8.380 nan 0.000 0.451 309 L N 1.045 122.162 121.223 -0.177 0.000 2.439 309 L HA 0.033 4.373 4.340 0.001 0.000 0.269 309 L C 0.848 177.620 176.870 -0.164 0.000 1.179 309 L CA -0.369 54.360 54.840 -0.184 0.000 0.828 309 L CB 0.252 42.143 42.059 -0.279 0.000 1.106 309 L HN 0.239 nan 8.230 nan 0.000 0.467 310 D N 1.826 122.160 120.400 -0.110 0.000 2.836 310 D HA -0.131 4.509 4.640 0.001 0.000 0.220 310 D C 1.037 177.275 176.300 -0.104 0.000 1.094 310 D CA 0.393 54.343 54.000 -0.084 0.000 0.820 310 D CB 0.821 41.586 40.800 -0.058 0.000 1.171 310 D HN 0.446 nan 8.370 nan 0.000 0.507 311 L N 3.881 125.058 121.223 -0.076 0.000 2.083 311 L HA -0.206 4.134 4.340 0.001 0.000 0.209 311 L C 2.148 178.990 176.870 -0.046 0.000 1.083 311 L CA 1.135 55.934 54.840 -0.068 0.000 0.752 311 L CB -0.437 41.599 42.059 -0.039 0.000 0.899 311 L HN 0.487 nan 8.230 nan 0.000 0.433 312 N N -0.260 118.423 118.700 -0.029 0.000 2.166 312 N HA -0.181 4.560 4.740 0.001 0.000 0.186 312 N C 1.338 176.848 175.510 0.001 0.000 1.019 312 N CA 1.237 54.283 53.050 -0.006 0.000 0.856 312 N CB -0.021 38.466 38.487 0.000 0.000 0.993 312 N HN 0.251 nan 8.380 nan 0.000 0.426 313 D N 0.745 121.129 120.400 -0.026 0.000 2.117 313 D HA -0.114 4.527 4.640 0.001 0.000 0.198 313 D C 1.904 178.183 176.300 -0.035 0.000 0.982 313 D CA 0.892 54.878 54.000 -0.023 0.000 0.828 313 D CB -0.273 40.497 40.800 -0.050 0.000 0.967 313 D HN 0.319 nan 8.370 nan 0.000 0.464 314 Q N 0.193 119.910 119.800 -0.137 0.000 2.077 314 Q HA -0.139 4.201 4.340 0.001 0.000 0.206 314 Q C 2.324 178.379 176.000 0.091 0.000 0.989 314 Q CA 1.128 56.825 55.803 -0.176 0.000 0.853 314 Q CB -0.130 28.416 28.738 -0.320 0.000 0.907 314 Q HN 0.183 nan 8.270 nan 0.000 0.418 315 V N 0.452 120.401 119.914 0.058 0.000 2.307 315 V HA -0.248 3.873 4.120 0.001 0.000 0.245 315 V C 2.214 178.370 176.094 0.104 0.000 1.045 315 V CA 2.166 64.515 62.300 0.081 0.000 1.024 315 V CB -0.819 31.032 31.823 0.046 0.000 0.651 315 V HN 0.443 nan 8.190 nan 0.000 0.449 316 T N 0.569 115.195 114.554 0.119 0.000 2.708 316 T HA -0.143 4.208 4.350 0.001 0.000 0.266 316 T C 1.892 176.753 174.700 0.269 0.000 1.037 316 T CA 1.581 63.805 62.100 0.207 0.000 1.146 316 T CB -0.319 68.660 68.868 0.184 0.000 0.865 316 T HN 0.296 nan 8.240 nan 0.000 0.435 317 L N 0.261 121.611 121.223 0.212 0.000 2.083 317 L HA -0.054 4.286 4.340 0.001 0.000 0.209 317 L C 2.478 179.488 176.870 0.233 0.000 1.083 317 L CA 1.121 56.103 54.840 0.237 0.000 0.752 317 L CB -0.602 41.623 42.059 0.277 0.000 0.899 317 L HN 0.254 nan 8.230 nan 0.000 0.433 318 L N -0.180 121.177 121.223 0.224 0.000 2.072 318 L HA -0.204 4.136 4.340 0.001 0.000 0.205 318 L C 2.724 179.653 176.870 0.098 0.000 1.079 318 L CA 1.217 56.151 54.840 0.157 0.000 0.752 318 L CB -0.491 41.662 42.059 0.156 0.000 0.906 318 L HN 0.246 nan 8.230 nan 0.000 0.436 319 K N 0.087 120.521 120.400 0.056 0.000 2.044 319 K HA -0.238 4.082 4.320 0.001 0.000 0.210 319 K C 1.919 178.418 176.600 -0.168 0.000 1.049 319 K CA 1.970 58.198 56.287 -0.098 0.000 0.927 319 K CB -0.259 32.106 32.500 -0.225 0.000 0.713 319 K HN 0.234 nan 8.250 nan 0.000 0.443 320 Y N -0.876 119.473 120.300 0.081 0.000 2.511 320 Y HA 0.162 4.713 4.550 0.001 0.000 0.279 320 Y C 2.129 178.069 175.900 0.067 0.000 1.157 320 Y CA 0.491 58.629 58.100 0.063 0.000 1.300 320 Y CB 0.628 39.108 38.460 0.034 0.000 1.052 320 Y HN 0.256 nan 8.280 nan 0.000 0.529 321 G N -0.706 108.205 108.800 0.184 0.000 2.709 321 G HA2 -0.063 3.897 3.960 0.001 0.000 0.208 321 G HA3 -0.063 3.897 3.960 0.001 0.000 0.208 321 G C 1.605 176.562 174.900 0.095 0.000 1.129 321 G CA 0.703 45.877 45.100 0.125 0.000 0.793 321 G HN 0.267 nan 8.290 nan 0.000 0.524 322 V N -0.980 118.991 119.914 0.096 0.000 2.392 322 V HA -0.209 3.911 4.120 0.001 0.000 0.249 322 V C 2.261 178.368 176.094 0.021 0.000 1.059 322 V CA 2.360 64.686 62.300 0.044 0.000 1.051 322 V CB -1.229 30.597 31.823 0.005 0.000 0.658 322 V HN 0.331 nan 8.190 nan 0.000 0.455 323 H N 0.957 120.048 119.070 0.035 0.000 2.321 323 H HA -0.084 4.472 4.556 0.001 0.000 0.300 323 H C 2.445 177.817 175.328 0.075 0.000 1.087 323 H CA 2.381 58.469 56.048 0.067 0.000 1.319 323 H CB -0.153 29.647 29.762 0.063 0.000 1.379 323 H HN 0.542 nan 8.280 nan 0.000 0.501 324 E N -0.159 120.102 120.200 0.102 0.000 2.153 324 E HA -0.144 4.207 4.350 0.001 0.000 0.194 324 E C 1.936 178.517 176.600 -0.031 0.000 0.988 324 E CA 1.201 57.574 56.400 -0.046 0.000 0.811 324 E CB 0.014 29.664 29.700 -0.084 0.000 0.746 324 E HN 0.502 nan 8.360 nan 0.000 0.466 325 I N 0.345 120.910 120.570 -0.008 0.000 2.406 325 I HA -0.182 3.988 4.170 0.001 0.000 0.249 325 I C 2.130 178.223 176.117 -0.039 0.000 1.122 325 I CA 0.538 61.819 61.300 -0.032 0.000 1.431 325 I CB -0.069 37.922 38.000 -0.015 0.000 1.087 325 I HN 0.074 nan 8.210 nan 0.000 0.424 326 I N 0.063 120.614 120.570 -0.031 0.000 2.145 326 I HA -0.369 3.802 4.170 0.001 0.000 0.244 326 I C 2.386 178.438 176.117 -0.108 0.000 1.075 326 I CA 1.984 63.227 61.300 -0.094 0.000 1.332 326 I CB -0.422 37.480 38.000 -0.163 0.000 1.033 326 I HN 0.168 nan 8.210 nan 0.000 0.410 327 Y N 0.590 120.782 120.300 -0.181 0.000 2.263 327 Y HA -0.208 4.343 4.550 0.001 0.000 0.292 327 Y C 2.840 178.683 175.900 -0.095 0.000 1.130 327 Y CA 1.734 59.718 58.100 -0.194 0.000 1.179 327 Y CB -0.837 37.412 38.460 -0.352 0.000 0.998 327 Y HN 0.114 nan 8.280 nan 0.000 0.532 328 T N 0.003 114.586 114.554 0.049 0.000 2.720 328 T HA -0.221 4.129 4.350 0.001 0.000 0.268 328 T C 1.869 176.579 174.700 0.017 0.000 1.037 328 T CA 1.750 63.831 62.100 -0.031 0.000 1.144 328 T CB -0.274 68.604 68.868 0.017 0.000 0.864 328 T HN 0.297 nan 8.240 nan 0.000 0.444 329 M N -0.012 119.571 119.600 -0.027 0.000 2.388 329 M HA 0.140 4.621 4.480 0.001 0.000 0.265 329 M C 2.083 178.353 176.300 -0.050 0.000 1.088 329 M CA 0.543 55.805 55.300 -0.063 0.000 1.134 329 M CB -0.330 32.144 32.600 -0.210 0.000 1.384 329 M HN 0.148 nan 8.290 nan 0.000 0.447 330 L N 1.129 122.304 121.223 -0.079 0.000 2.131 330 L HA -0.041 4.300 4.340 0.001 0.000 0.210 330 L C 2.519 179.357 176.870 -0.053 0.000 1.092 330 L CA 1.766 56.535 54.840 -0.118 0.000 0.759 330 L CB -0.875 41.035 42.059 -0.248 0.000 0.903 330 L HN 0.210 nan 8.230 nan 0.000 0.435 331 A N -2.322 120.518 122.820 0.034 0.000 2.067 331 A HA -0.141 4.179 4.320 0.001 0.000 0.219 331 A C 2.479 180.133 177.584 0.117 0.000 1.158 331 A CA 1.551 53.645 52.037 0.095 0.000 0.661 331 A CB -0.650 18.447 19.000 0.161 0.000 0.801 331 A HN 0.425 nan 8.150 nan 0.000 0.452 332 S N -0.771 114.995 115.700 0.110 0.000 2.453 332 S HA 0.073 4.544 4.470 0.001 0.000 0.231 332 S C 1.343 175.997 174.600 0.089 0.000 1.005 332 S CA 0.827 59.094 58.200 0.112 0.000 0.949 332 S CB -0.252 63.008 63.200 0.099 0.000 0.774 332 S HN 0.546 nan 8.310 nan 0.000 0.510 333 L N 0.123 121.384 121.223 0.063 0.000 2.693 333 L HA 0.379 4.719 4.340 0.001 0.000 0.235 333 L C 0.106 177.042 176.870 0.109 0.000 1.127 333 L CA -0.004 54.883 54.840 0.078 0.000 0.914 333 L CB -0.011 42.072 42.059 0.040 0.000 1.193 333 L HN 0.200 nan 8.230 nan 0.000 0.502 334 M N 0.594 120.255 119.600 0.102 0.000 2.578 334 M HA 0.344 4.824 4.480 0.001 0.000 0.321 334 M C -0.618 175.815 176.300 0.221 0.000 1.182 334 M CA -0.551 54.848 55.300 0.164 0.000 0.965 334 M CB 2.043 34.674 32.600 0.052 0.000 1.694 334 M HN 0.048 nan 8.290 nan 0.000 0.461 335 N N 0.936 119.822 118.700 0.309 0.000 3.091 335 N HA 0.344 5.085 4.740 0.001 0.000 0.329 335 N C -0.157 175.513 175.510 0.267 0.000 1.430 335 N CA -1.006 52.191 53.050 0.246 0.000 0.755 335 N CB 0.288 38.898 38.487 0.205 0.000 1.626 335 N HN 0.603 nan 8.380 nan 0.000 0.614 336 K N -1.503 118.995 120.400 0.165 0.000 2.442 336 K HA -0.036 4.285 4.320 0.001 0.000 0.198 336 K C -0.461 176.145 176.600 0.011 0.000 1.044 336 K CA 1.331 57.675 56.287 0.096 0.000 0.948 336 K CB -0.123 32.412 32.500 0.058 0.000 0.762 336 K HN 0.416 nan 8.250 nan 0.000 0.472 337 D N 0.281 120.739 120.400 0.096 0.000 2.423 337 D HA 0.144 4.784 4.640 0.001 0.000 0.212 337 D C 0.831 177.168 176.300 0.062 0.000 1.060 337 D CA 0.807 54.862 54.000 0.091 0.000 0.872 337 D CB 1.227 42.148 40.800 0.202 0.000 1.012 337 D HN 0.414 nan 8.370 nan 0.000 0.503 338 G N -0.067 108.815 108.800 0.136 0.000 2.427 338 G HA2 0.381 4.342 3.960 0.001 0.000 0.306 338 G HA3 0.381 4.342 3.960 0.001 0.000 0.306 338 G C -2.097 172.831 174.900 0.046 0.000 1.280 338 G CA -0.317 44.645 45.100 -0.230 0.000 0.837 338 G HN 0.018 nan 8.290 nan 0.000 0.482 339 V N 0.415 120.152 119.914 -0.295 0.000 2.638 339 V HA 0.650 4.770 4.120 0.001 0.000 0.306 339 V C -0.407 175.622 176.094 -0.108 0.000 1.052 339 V CA -0.854 61.401 62.300 -0.075 0.000 0.885 339 V CB 1.433 33.202 31.823 -0.089 0.000 0.999 339 V HN 0.751 nan 8.190 nan 0.000 0.424 340 L N 7.480 128.776 121.223 0.121 0.000 2.462 340 L HA 0.392 4.733 4.340 0.001 0.000 0.272 340 L C 0.229 177.169 176.870 0.116 0.000 1.166 340 L CA 0.385 55.342 54.840 0.196 0.000 0.880 340 L CB 0.569 42.751 42.059 0.205 0.000 1.142 340 L HN 0.684 nan 8.230 nan 0.000 0.473 341 I N 0.066 120.726 120.570 0.150 0.000 3.170 341 I HA 0.498 4.669 4.170 0.001 0.000 0.312 341 I C 0.627 176.843 176.117 0.165 0.000 1.085 341 I CA -0.907 60.488 61.300 0.159 0.000 0.999 341 I CB 1.892 40.020 38.000 0.213 0.000 1.233 341 I HN 0.670 nan 8.210 nan 0.000 0.467 342 S N 0.345 116.153 115.700 0.181 0.000 3.317 342 S HA -0.259 4.211 4.470 0.001 0.000 0.358 342 S C 0.281 174.911 174.600 0.051 0.000 0.945 342 S CA 1.327 59.586 58.200 0.097 0.000 1.279 342 S CB -2.133 61.032 63.200 -0.058 0.000 0.905 342 S HN 1.088 nan 8.310 nan 0.000 0.507 343 E N -1.319 118.924 120.200 0.071 0.000 2.868 343 E HA -0.156 4.194 4.350 0.001 0.000 0.278 343 E C 1.060 177.695 176.600 0.059 0.000 1.009 343 E CA 1.196 57.629 56.400 0.056 0.000 0.856 343 E CB -1.988 27.734 29.700 0.037 0.000 1.428 343 E HN 2.197 nan 8.360 nan 0.000 0.423 344 G N -0.428 108.423 108.800 0.084 0.000 2.176 344 G HA2 -0.424 3.537 3.960 0.001 0.000 0.253 344 G HA3 -0.424 3.537 3.960 0.001 0.000 0.253 344 G C 0.680 175.642 174.900 0.105 0.000 0.979 344 G CA 0.597 45.758 45.100 0.101 0.000 0.641 344 G HN 0.394 nan 8.290 nan 0.000 0.530 345 Q N -0.207 119.643 119.800 0.082 0.000 2.311 345 Q HA 0.298 4.638 4.340 0.001 0.000 0.203 345 Q C 1.606 177.693 176.000 0.145 0.000 0.954 345 Q CA 0.926 56.772 55.803 0.072 0.000 0.885 345 Q CB 0.247 28.982 28.738 -0.007 0.000 0.963 345 Q HN 0.657 nan 8.270 nan 0.000 0.471 346 G N -0.455 108.459 108.800 0.189 0.000 2.714 346 G HA2 0.541 4.501 3.960 0.001 0.000 0.292 346 G HA3 0.541 4.501 3.960 0.001 0.000 0.292 346 G C -1.890 173.213 174.900 0.338 0.000 1.308 346 G CA -0.518 44.759 45.100 0.294 0.000 0.964 346 G HN 0.106 nan 8.290 nan 0.000 0.484 347 F N 0.642 120.695 119.950 0.171 0.000 2.653 347 F HA 0.608 5.135 4.527 0.001 0.000 0.327 347 F C -0.626 175.268 175.800 0.157 0.000 1.195 347 F CA -0.983 57.102 58.000 0.142 0.000 0.993 347 F CB 1.983 41.040 39.000 0.095 0.000 1.259 347 F HN 0.439 nan 8.300 nan 0.000 0.478 348 M N 6.606 126.033 119.600 -0.288 0.000 2.129 348 M HA 0.344 4.824 4.480 0.001 0.000 0.348 348 M C -0.128 176.006 176.300 -0.277 0.000 1.116 348 M CA -0.471 54.761 55.300 -0.113 0.000 1.022 348 M CB 1.269 33.921 32.600 0.087 0.000 1.599 348 M HN 0.789 nan 8.290 nan 0.000 0.449 349 T N 1.256 115.771 114.554 -0.065 0.000 2.898 349 T HA 0.207 4.557 4.350 0.001 0.000 0.301 349 T C 0.977 175.645 174.700 -0.053 0.000 1.049 349 T CA -0.427 61.641 62.100 -0.054 0.000 1.095 349 T CB 1.137 70.097 68.868 0.153 0.000 0.976 349 T HN 0.932 nan 8.240 nan 0.000 0.539 350 R N 0.700 121.033 120.500 -0.278 0.000 2.081 350 R HA -0.111 4.230 4.340 0.001 0.000 0.235 350 R C 2.106 178.272 176.300 -0.224 0.000 1.131 350 R CA 1.391 57.143 56.100 -0.580 0.000 0.960 350 R CB -0.182 29.553 30.300 -0.942 0.000 0.856 350 R HN 0.753 nan 8.270 nan 0.000 0.436 351 E N -0.013 120.133 120.200 -0.089 0.000 2.110 351 E HA -0.208 4.143 4.350 0.001 0.000 0.193 351 E C 1.647 178.296 176.600 0.082 0.000 0.988 351 E CA 0.985 57.388 56.400 0.004 0.000 0.804 351 E CB -0.302 29.425 29.700 0.046 0.000 0.745 351 E HN 0.345 nan 8.360 nan 0.000 0.458 352 F N 1.096 121.048 119.950 0.003 0.000 2.234 352 F HA -0.079 4.448 4.527 0.001 0.000 0.299 352 F C 2.023 177.846 175.800 0.038 0.000 1.087 352 F CA 0.809 58.825 58.000 0.027 0.000 1.340 352 F CB -0.147 38.872 39.000 0.031 0.000 1.031 352 F HN -0.093 nan 8.300 nan 0.000 0.500 353 L N 0.105 121.268 121.223 -0.101 0.000 2.072 353 L HA -0.170 4.170 4.340 0.001 0.000 0.205 353 L C 2.403 179.228 176.870 -0.075 0.000 1.079 353 L CA 1.359 56.130 54.840 -0.116 0.000 0.752 353 L CB -0.602 41.507 42.059 0.083 0.000 0.906 353 L HN -0.008 nan 8.230 nan 0.000 0.436 354 K N -0.028 120.344 120.400 -0.046 0.000 2.097 354 K HA -0.137 4.183 4.320 0.001 0.000 0.206 354 K C 1.974 178.553 176.600 -0.035 0.000 1.049 354 K CA 1.609 57.886 56.287 -0.016 0.000 0.933 354 K CB -0.282 32.207 32.500 -0.019 0.000 0.717 354 K HN 0.312 nan 8.250 nan 0.000 0.442 355 S N 0.818 116.471 115.700 -0.078 0.000 2.723 355 S HA 0.008 4.478 4.470 0.001 0.000 0.231 355 S C 0.580 175.109 174.600 -0.119 0.000 0.967 355 S CA 0.029 58.184 58.200 -0.075 0.000 0.958 355 S CB -0.665 62.510 63.200 -0.042 0.000 0.778 355 S HN 0.079 nan 8.310 nan 0.000 0.537 356 L N 0.929 122.083 121.223 -0.115 0.000 2.454 356 L HA 0.451 4.791 4.340 0.001 0.000 0.256 356 L C 1.373 178.260 176.870 0.029 0.000 1.136 356 L CA -1.219 53.576 54.840 -0.074 0.000 0.804 356 L CB 0.471 42.505 42.059 -0.041 0.000 1.181 356 L HN 0.119 nan 8.230 nan 0.000 0.469 357 R N 0.152 120.692 120.500 0.066 0.000 3.157 357 R HA -0.155 4.186 4.340 0.001 0.000 0.290 357 R C 1.270 177.636 176.300 0.111 0.000 1.050 357 R CA 0.262 56.425 56.100 0.105 0.000 1.189 357 R CB 0.139 30.530 30.300 0.152 0.000 1.179 357 R HN 0.414 nan 8.270 nan 0.000 0.536 358 K N 0.788 121.232 120.400 0.074 0.000 2.034 358 K HA -0.153 4.168 4.320 0.001 0.000 0.214 358 K C -0.822 175.753 176.600 -0.040 0.000 1.051 358 K CA 2.045 58.340 56.287 0.013 0.000 0.931 358 K CB -0.888 31.610 32.500 -0.003 0.000 0.715 358 K HN 0.455 nan 8.250 nan 0.000 0.446 359 P HA 0.111 nan 4.420 nan 0.000 0.238 359 P C 0.738 177.840 177.300 -0.330 0.000 1.183 359 P CA 0.695 63.603 63.100 -0.320 0.000 0.813 359 P CB 0.168 31.503 31.700 -0.607 0.000 0.944 360 F N 0.321 120.227 119.950 -0.074 0.000 2.512 360 F HA 0.219 4.747 4.527 0.001 0.000 0.296 360 F C 2.401 178.290 175.800 0.148 0.000 1.110 360 F CA 0.979 58.960 58.000 -0.032 0.000 1.446 360 F CB -0.898 38.043 39.000 -0.098 0.000 1.092 360 F HN -0.060 nan 8.300 nan 0.000 0.554 361 G N -1.478 107.453 108.800 0.219 0.000 2.744 361 G HA2 -0.090 3.870 3.960 0.001 0.000 0.211 361 G HA3 -0.090 3.870 3.960 0.001 0.000 0.211 361 G C 0.219 175.209 174.900 0.150 0.000 1.143 361 G CA 0.337 45.529 45.100 0.153 0.000 0.788 361 G HN 0.096 nan 8.290 nan 0.000 0.534 362 D N -0.838 119.660 120.400 0.163 0.000 2.502 362 D HA 0.340 4.981 4.640 0.001 0.000 0.301 362 D C -0.307 176.130 176.300 0.228 0.000 1.202 362 D CA -0.603 53.483 54.000 0.144 0.000 0.878 362 D CB 0.846 41.691 40.800 0.075 0.000 1.062 362 D HN 0.216 nan 8.370 nan 0.000 0.499 363 F N 0.263 120.276 119.950 0.104 0.000 2.440 363 F HA 0.151 4.678 4.527 0.001 0.000 0.341 363 F C 0.619 176.532 175.800 0.188 0.000 0.812 363 F CA 0.007 58.094 58.000 0.146 0.000 1.031 363 F CB 0.086 39.164 39.000 0.131 0.000 0.993 363 F HN -0.083 nan 8.300 nan 0.000 0.667 364 M N 0.726 120.093 119.600 -0.387 0.000 2.534 364 M HA 0.144 4.624 4.480 0.001 0.000 0.263 364 M C 1.744 178.075 176.300 0.053 0.000 1.152 364 M CA 0.654 55.722 55.300 -0.387 0.000 1.145 364 M CB -0.608 31.792 32.600 -0.333 0.000 1.333 364 M HN 0.141 nan 8.290 nan 0.000 0.477 365 E N 0.902 121.209 120.200 0.179 0.000 2.086 365 E HA -0.176 4.175 4.350 0.001 0.000 0.200 365 E C -0.748 175.989 176.600 0.227 0.000 1.012 365 E CA 1.679 58.228 56.400 0.249 0.000 0.812 365 E CB -1.538 28.252 29.700 0.148 0.000 0.743 365 E HN 0.314 nan 8.360 nan 0.000 0.453 366 P HA -0.075 nan 4.420 nan 0.000 0.221 366 P C 1.023 178.453 177.300 0.216 0.000 1.150 366 P CA 1.305 64.513 63.100 0.181 0.000 0.800 366 P CB -0.018 31.784 31.700 0.170 0.000 0.787 367 K N -1.244 119.241 120.400 0.142 0.000 2.057 367 K HA -0.051 4.269 4.320 0.001 0.000 0.206 367 K C 1.863 178.501 176.600 0.064 0.000 1.050 367 K CA 1.143 57.475 56.287 0.076 0.000 0.935 367 K CB -0.561 31.759 32.500 -0.299 0.000 0.715 367 K HN 0.036 nan 8.250 nan 0.000 0.439 368 F N 1.423 121.418 119.950 0.076 0.000 2.234 368 F HA -0.132 4.396 4.527 0.001 0.000 0.299 368 F C 2.328 178.181 175.800 0.088 0.000 1.087 368 F CA 1.233 59.270 58.000 0.061 0.000 1.340 368 F CB -0.162 38.851 39.000 0.022 0.000 1.031 368 F HN 0.111 nan 8.300 nan 0.000 0.500 369 E N -0.461 119.915 120.200 0.294 0.000 2.107 369 E HA -0.212 4.138 4.350 0.001 0.000 0.191 369 E C 2.113 178.838 176.600 0.207 0.000 0.982 369 E CA 0.954 57.481 56.400 0.213 0.000 0.809 369 E CB -0.301 29.510 29.700 0.184 0.000 0.756 369 E HN 0.336 nan 8.360 nan 0.000 0.459 370 F N 0.926 120.945 119.950 0.114 0.000 2.113 370 F HA -0.060 4.467 4.527 0.001 0.000 0.297 370 F C 1.958 177.843 175.800 0.141 0.000 1.103 370 F CA 1.534 59.598 58.000 0.106 0.000 1.248 370 F CB -0.644 38.406 39.000 0.083 0.000 0.999 370 F HN 0.072 nan 8.300 nan 0.000 0.475 371 A N 0.294 123.122 122.820 0.012 0.000 1.883 371 A HA -0.171 4.149 4.320 0.001 0.000 0.217 371 A C 2.342 179.911 177.584 -0.024 0.000 1.186 371 A CA 2.287 54.301 52.037 -0.039 0.000 0.624 371 A CB -1.501 17.545 19.000 0.077 0.000 0.822 371 A HN 0.307 nan 8.150 nan 0.000 0.444 372 V N 0.110 120.050 119.914 0.044 0.000 2.287 372 V HA -0.333 3.788 4.120 0.001 0.000 0.248 372 V C 2.516 178.595 176.094 -0.025 0.000 1.053 372 V CA 2.548 64.870 62.300 0.038 0.000 1.027 372 V CB -0.740 31.128 31.823 0.074 0.000 0.646 372 V HN 0.574 nan 8.190 nan 0.000 0.447 373 K N -0.899 119.470 120.400 -0.051 0.000 1.991 373 K HA -0.217 4.103 4.320 0.001 0.000 0.212 373 K C 2.120 178.632 176.600 -0.147 0.000 1.049 373 K CA 2.112 58.350 56.287 -0.081 0.000 0.932 373 K CB -0.465 32.007 32.500 -0.048 0.000 0.717 373 K HN 0.383 nan 8.250 nan 0.000 0.441 374 F N 2.778 122.442 119.950 -0.477 0.000 2.126 374 F HA -0.217 4.311 4.527 0.001 0.000 0.299 374 F C 1.737 177.366 175.800 -0.284 0.000 1.096 374 F CA 1.517 59.215 58.000 -0.504 0.000 1.255 374 F CB -0.251 38.212 39.000 -0.895 0.000 0.997 374 F HN 0.056 nan 8.300 nan 0.000 0.479 375 N N 0.456 119.072 118.700 -0.139 0.000 2.443 375 N HA -0.087 4.653 4.740 0.001 0.000 0.184 375 N C 1.755 177.170 175.510 -0.159 0.000 1.037 375 N CA 1.036 54.009 53.050 -0.129 0.000 0.896 375 N CB -0.592 37.891 38.487 -0.008 0.000 0.959 375 N HN 0.394 nan 8.380 nan 0.000 0.442 376 A N 0.176 122.901 122.820 -0.159 0.000 2.168 376 A HA 0.056 4.376 4.320 0.001 0.000 0.215 376 A C 2.004 179.482 177.584 -0.178 0.000 1.152 376 A CA 0.403 52.361 52.037 -0.131 0.000 0.716 376 A CB -0.406 18.537 19.000 -0.095 0.000 0.794 376 A HN 0.225 nan 8.150 nan 0.000 0.465 377 L N -0.987 120.060 121.223 -0.292 0.000 2.395 377 L HA -0.020 4.320 4.340 0.001 0.000 0.218 377 L C 0.338 177.031 176.870 -0.295 0.000 1.130 377 L CA 0.489 55.123 54.840 -0.342 0.000 0.826 377 L CB -0.601 41.143 42.059 -0.524 0.000 0.941 377 L HN 0.445 nan 8.230 nan 0.000 0.451 378 E N 0.672 120.734 120.200 -0.231 0.000 2.360 378 E HA -0.214 4.137 4.350 0.001 0.000 0.238 378 E C -0.234 176.334 176.600 -0.053 0.000 1.186 378 E CA -0.008 56.328 56.400 -0.106 0.000 0.719 378 E CB -1.680 28.006 29.700 -0.023 0.000 1.236 378 E HN 0.448 nan 8.360 nan 0.000 0.386 379 L N 1.160 122.266 121.223 -0.195 0.000 2.461 379 L HA 0.122 4.463 4.340 0.001 0.000 0.272 379 L C 1.035 177.903 176.870 -0.003 0.000 1.197 379 L CA 0.222 54.989 54.840 -0.122 0.000 0.836 379 L CB 0.168 42.064 42.059 -0.273 0.000 1.105 379 L HN 0.173 nan 8.230 nan 0.000 0.477 380 D N -0.973 119.458 120.400 0.051 0.000 2.494 380 D HA 0.146 4.787 4.640 0.001 0.000 0.259 380 D C 0.306 176.615 176.300 0.015 0.000 1.109 380 D CA -0.693 53.327 54.000 0.032 0.000 1.040 380 D CB 0.706 41.510 40.800 0.006 0.000 1.175 380 D HN 0.357 nan 8.370 nan 0.000 0.584 381 D N -0.454 119.976 120.400 0.049 0.000 2.190 381 D HA -0.201 4.440 4.640 0.001 0.000 0.200 381 D C 1.654 177.860 176.300 -0.157 0.000 0.992 381 D CA 1.120 55.105 54.000 -0.025 0.000 0.854 381 D CB -0.117 40.863 40.800 0.300 0.000 0.936 381 D HN 0.322 nan 8.370 nan 0.000 0.462 382 S N 0.382 116.022 115.700 -0.100 0.000 2.368 382 S HA -0.145 4.326 4.470 0.001 0.000 0.225 382 S C 1.444 176.000 174.600 -0.073 0.000 1.030 382 S CA 1.240 59.320 58.200 -0.200 0.000 0.999 382 S CB 0.013 63.000 63.200 -0.355 0.000 0.844 382 S HN 0.159 nan 8.310 nan 0.000 0.459 383 D N 1.073 121.454 120.400 -0.032 0.000 2.103 383 D HA -0.010 4.631 4.640 0.001 0.000 0.199 383 D C 2.031 178.368 176.300 0.062 0.000 0.978 383 D CA 0.830 54.849 54.000 0.031 0.000 0.829 383 D CB -0.448 40.375 40.800 0.038 0.000 0.981 383 D HN 0.373 nan 8.370 nan 0.000 0.464 384 L N 1.129 122.356 121.223 0.007 0.000 2.083 384 L HA -0.136 4.204 4.340 0.001 0.000 0.209 384 L C 2.660 179.540 176.870 0.017 0.000 1.083 384 L CA 0.994 55.891 54.840 0.095 0.000 0.752 384 L CB -0.493 41.611 42.059 0.076 0.000 0.899 384 L HN -0.040 nan 8.230 nan 0.000 0.433 385 A N 0.716 123.347 122.820 -0.314 0.000 1.892 385 A HA -0.235 4.085 4.320 0.001 0.000 0.218 385 A C 2.187 179.909 177.584 0.230 0.000 1.188 385 A CA 2.090 54.050 52.037 -0.129 0.000 0.631 385 A CB -0.777 18.156 19.000 -0.112 0.000 0.822 385 A HN 0.438 nan 8.150 nan 0.000 0.447 386 I N -2.400 118.293 120.570 0.206 0.000 2.500 386 I HA -0.115 4.056 4.170 0.001 0.000 0.252 386 I C 2.314 178.603 176.117 0.286 0.000 1.142 386 I CA 1.059 62.507 61.300 0.247 0.000 1.451 386 I CB -0.386 37.737 38.000 0.205 0.000 1.093 386 I HN 0.372 nan 8.210 nan 0.000 0.430 387 F N 2.089 122.128 119.950 0.148 0.000 2.171 387 F HA -0.136 4.391 4.527 0.000 0.000 0.300 387 F C 2.175 178.074 175.800 0.166 0.000 1.090 387 F CA 1.463 59.559 58.000 0.159 0.000 1.293 387 F CB -0.241 38.861 39.000 0.170 0.000 1.013 387 F HN -0.109 nan 8.300 nan 0.000 0.486 388 I N -0.007 120.612 120.570 0.083 0.000 2.286 388 I HA -0.231 3.940 4.170 0.001 0.000 0.245 388 I C 2.661 178.835 176.117 0.094 0.000 1.104 388 I CA 1.078 62.381 61.300 0.004 0.000 1.397 388 I CB -0.849 37.220 38.000 0.116 0.000 1.072 388 I HN 0.184 nan 8.210 nan 0.000 0.417 389 A N 0.353 123.318 122.820 0.242 0.000 1.940 389 A HA -0.169 4.151 4.320 0.001 0.000 0.219 389 A C 2.426 180.063 177.584 0.088 0.000 1.176 389 A CA 1.812 53.961 52.037 0.186 0.000 0.631 389 A CB -0.931 18.190 19.000 0.202 0.000 0.814 389 A HN 0.255 nan 8.150 nan 0.000 0.446 390 V N 0.219 120.165 119.914 0.054 0.000 2.307 390 V HA -0.265 3.855 4.120 0.001 0.000 0.245 390 V C 2.416 178.486 176.094 -0.040 0.000 1.045 390 V CA 1.990 64.307 62.300 0.028 0.000 1.024 390 V CB -0.688 31.171 31.823 0.060 0.000 0.651 390 V HN 0.596 nan 8.190 nan 0.000 0.449 391 I N -0.166 120.306 120.570 -0.163 0.000 2.194 391 I HA -0.306 3.865 4.170 0.001 0.000 0.246 391 I C 2.279 178.379 176.117 -0.029 0.000 1.093 391 I CA 1.955 63.165 61.300 -0.151 0.000 1.355 391 I CB -0.424 37.421 38.000 -0.259 0.000 1.046 391 I HN 0.246 nan 8.210 nan 0.000 0.413 392 I N 0.112 120.690 120.570 0.013 0.000 2.315 392 I HA -0.215 3.956 4.170 0.001 0.000 0.248 392 I C 1.184 177.371 176.117 0.115 0.000 1.117 392 I CA 0.867 62.209 61.300 0.070 0.000 1.404 392 I CB -0.092 37.938 38.000 0.049 0.000 1.071 392 I HN 0.168 nan 8.210 nan 0.000 0.419 393 L N 1.908 123.192 121.223 0.101 0.000 2.934 393 L HA 0.169 4.510 4.340 0.001 0.000 0.233 393 L C 0.601 177.518 176.870 0.078 0.000 1.358 393 L CA 0.271 55.183 54.840 0.120 0.000 1.233 393 L CB -1.103 41.030 42.059 0.123 0.000 1.594 393 L HN 0.177 nan 8.230 nan 0.000 0.439 394 S N -1.738 114.000 115.700 0.063 0.000 2.429 394 S HA 0.456 4.927 4.470 0.001 0.000 0.302 394 S C 1.169 175.786 174.600 0.028 0.000 1.115 394 S CA -0.298 57.923 58.200 0.035 0.000 1.095 394 S CB 1.649 64.859 63.200 0.016 0.000 0.987 394 S HN 0.450 nan 8.310 nan 0.000 0.474 395 G N 2.037 110.849 108.800 0.019 0.000 2.956 395 G HA2 0.028 3.989 3.960 0.001 0.000 0.207 395 G HA3 0.028 3.989 3.960 0.001 0.000 0.207 395 G C 0.670 175.561 174.900 -0.015 0.000 1.162 395 G CA 0.253 45.358 45.100 0.008 0.000 0.796 395 G HN 0.905 nan 8.290 nan 0.000 0.527 396 D N -0.107 120.276 120.400 -0.027 0.000 2.368 396 D HA 0.037 4.678 4.640 0.001 0.000 0.218 396 D C 0.377 176.614 176.300 -0.105 0.000 1.112 396 D CA -0.462 53.506 54.000 -0.054 0.000 0.834 396 D CB 0.334 41.106 40.800 -0.046 0.000 0.953 396 D HN -0.056 nan 8.370 nan 0.000 0.505 397 R N 2.297 122.729 120.500 -0.113 0.000 2.543 397 R HA 0.262 4.603 4.340 0.001 0.000 0.277 397 R C -2.145 173.997 176.300 -0.263 0.000 1.074 397 R CA -1.715 54.238 56.100 -0.245 0.000 1.076 397 R CB -0.487 29.724 30.300 -0.148 0.000 0.993 397 R HN 0.189 nan 8.270 nan 0.000 0.459 398 P HA 0.072 nan 4.420 nan 0.000 0.271 398 P C 0.472 177.695 177.300 -0.129 0.000 1.216 398 P CA 0.148 63.097 63.100 -0.252 0.000 0.776 398 P CB 0.670 32.204 31.700 -0.277 0.000 0.881 399 G N 1.683 110.451 108.800 -0.052 0.000 2.143 399 G HA2 -0.229 3.732 3.960 0.001 0.000 0.249 399 G HA3 -0.229 3.732 3.960 0.001 0.000 0.249 399 G C -0.012 174.892 174.900 0.007 0.000 0.981 399 G CA -0.252 44.847 45.100 -0.000 0.000 0.665 399 G HN 0.470 nan 8.290 nan 0.000 0.528 400 L N 0.021 121.237 121.223 -0.011 0.000 2.426 400 L HA 0.378 4.719 4.340 0.001 0.000 0.271 400 L C 1.928 178.794 176.870 -0.007 0.000 1.169 400 L CA -0.445 54.393 54.840 -0.003 0.000 0.836 400 L CB 0.826 42.880 42.059 -0.008 0.000 1.112 400 L HN 0.097 nan 8.230 nan 0.000 0.465 401 L N 1.769 122.988 121.223 -0.007 0.000 2.357 401 L HA 0.151 4.492 4.340 0.001 0.000 0.211 401 L C 0.517 177.380 176.870 -0.012 0.000 1.075 401 L CA 0.434 55.269 54.840 -0.009 0.000 0.830 401 L CB 0.019 42.073 42.059 -0.009 0.000 0.996 401 L HN 0.597 nan 8.230 nan 0.000 0.467 402 N N -0.734 117.957 118.700 -0.014 0.000 2.648 402 N HA 0.179 4.919 4.740 0.001 0.000 0.261 402 N C 0.200 175.703 175.510 -0.012 0.000 1.138 402 N CA -0.090 52.951 53.050 -0.015 0.000 0.804 402 N CB 1.413 39.889 38.487 -0.020 0.000 1.237 402 N HN -0.237 nan 8.380 nan 0.000 0.532 403 V N 2.815 122.724 119.914 -0.008 0.000 2.719 403 V HA -0.081 4.039 4.120 0.001 0.000 0.252 403 V C 2.354 178.449 176.094 0.002 0.000 1.065 403 V CA 1.185 63.484 62.300 -0.003 0.000 1.086 403 V CB -0.368 31.453 31.823 -0.005 0.000 0.700 403 V HN 0.593 nan 8.190 nan 0.000 0.467 404 K N 1.027 121.427 120.400 -0.000 0.000 2.001 404 K HA -0.181 4.139 4.320 0.001 0.000 0.214 404 K C -0.272 176.332 176.600 0.006 0.000 1.050 404 K CA 2.179 58.467 56.287 0.003 0.000 0.934 404 K CB -1.042 31.458 32.500 0.001 0.000 0.718 404 K HN 0.424 nan 8.250 nan 0.000 0.443 405 P HA -0.094 nan 4.420 nan 0.000 0.223 405 P C 1.220 178.529 177.300 0.014 0.000 1.151 405 P CA 1.192 64.294 63.100 0.003 0.000 0.787 405 P CB -0.048 31.646 31.700 -0.010 0.000 0.788 406 I N 0.271 120.850 120.570 0.015 0.000 2.163 406 I HA -0.181 3.990 4.170 0.001 0.000 0.240 406 I C 2.454 178.596 176.117 0.042 0.000 1.081 406 I CA 1.427 62.748 61.300 0.034 0.000 1.353 406 I CB -0.801 37.218 38.000 0.031 0.000 1.054 406 I HN -0.073 nan 8.210 nan 0.000 0.407 407 E N 0.817 121.036 120.200 0.032 0.000 2.160 407 E HA -0.237 4.114 4.350 0.001 0.000 0.195 407 E C 1.625 178.249 176.600 0.039 0.000 0.991 407 E CA 1.302 57.723 56.400 0.035 0.000 0.810 407 E CB -0.112 29.604 29.700 0.026 0.000 0.742 407 E HN 0.467 nan 8.360 nan 0.000 0.466 408 D N 0.585 121.005 120.400 0.033 0.000 2.097 408 D HA -0.114 4.526 4.640 0.001 0.000 0.197 408 D C 1.940 178.265 176.300 0.041 0.000 0.984 408 D CA 0.850 54.869 54.000 0.032 0.000 0.826 408 D CB -0.158 40.656 40.800 0.023 0.000 0.973 408 D HN 0.173 nan 8.370 nan 0.000 0.460 409 I N 0.446 121.044 120.570 0.048 0.000 2.315 409 I HA -0.224 3.946 4.170 0.001 0.000 0.248 409 I C 2.511 178.671 176.117 0.072 0.000 1.117 409 I CA 0.886 62.222 61.300 0.060 0.000 1.404 409 I CB -0.174 37.871 38.000 0.075 0.000 1.071 409 I HN 0.011 nan 8.210 nan 0.000 0.419 410 Q N 0.821 120.667 119.800 0.075 0.000 2.079 410 Q HA -0.279 4.061 4.340 0.001 0.000 0.200 410 Q C 1.799 177.854 176.000 0.092 0.000 0.974 410 Q CA 2.130 57.984 55.803 0.086 0.000 0.840 410 Q CB -0.040 28.744 28.738 0.077 0.000 0.898 410 Q HN 0.518 nan 8.270 nan 0.000 0.430 411 D N -0.041 120.405 120.400 0.077 0.000 2.133 411 D HA -0.226 4.415 4.640 0.001 0.000 0.195 411 D C 1.547 177.889 176.300 0.071 0.000 0.997 411 D CA 1.870 55.915 54.000 0.075 0.000 0.840 411 D CB -0.246 40.588 40.800 0.056 0.000 0.947 411 D HN 0.317 nan 8.370 nan 0.000 0.452 412 N N -1.365 117.372 118.700 0.062 0.000 2.216 412 N HA -0.048 4.693 4.740 0.001 0.000 0.183 412 N C 1.818 177.370 175.510 0.069 0.000 1.017 412 N CA 0.495 53.578 53.050 0.054 0.000 0.861 412 N CB 0.042 38.556 38.487 0.045 0.000 0.986 412 N HN 0.200 nan 8.380 nan 0.000 0.428 413 L N 0.381 121.659 121.223 0.091 0.000 2.109 413 L HA -0.065 4.275 4.340 0.001 0.000 0.207 413 L C 1.981 178.940 176.870 0.149 0.000 1.086 413 L CA 0.558 55.469 54.840 0.117 0.000 0.760 413 L CB -0.229 41.905 42.059 0.126 0.000 0.910 413 L HN 0.222 nan 8.230 nan 0.000 0.437 414 L N -0.752 120.571 121.223 0.166 0.000 2.141 414 L HA -0.197 4.143 4.340 0.001 0.000 0.209 414 L C 2.596 179.537 176.870 0.118 0.000 1.094 414 L CA 1.030 56.021 54.840 0.252 0.000 0.763 414 L CB -0.318 41.921 42.059 0.300 0.000 0.908 414 L HN 0.317 nan 8.230 nan 0.000 0.437 415 Q N -0.509 119.322 119.800 0.052 0.000 2.123 415 Q HA -0.133 4.208 4.340 0.001 0.000 0.199 415 Q C 2.299 178.275 176.000 -0.039 0.000 0.966 415 Q CA 1.466 57.252 55.803 -0.028 0.000 0.845 415 Q CB -0.013 28.726 28.738 0.001 0.000 0.907 415 Q HN 0.541 nan 8.270 nan 0.000 0.439 416 A N -0.016 122.816 122.820 0.020 0.000 1.970 416 A HA -0.085 4.236 4.320 0.001 0.000 0.216 416 A C 1.850 179.459 177.584 0.040 0.000 1.170 416 A CA 0.608 52.664 52.037 0.031 0.000 0.645 416 A CB -0.361 18.678 19.000 0.065 0.000 0.816 416 A HN 0.410 nan 8.150 nan 0.000 0.447 417 L N 0.143 121.416 121.223 0.084 0.000 2.141 417 L HA -0.074 4.267 4.340 0.001 0.000 0.209 417 L C 2.160 179.047 176.870 0.028 0.000 1.094 417 L CA 2.474 57.397 54.840 0.139 0.000 0.763 417 L CB -0.433 41.812 42.059 0.309 0.000 0.908 417 L HN 0.590 nan 8.230 nan 0.000 0.437 418 E N -0.708 119.357 120.200 -0.225 0.000 2.047 418 E HA -0.257 4.093 4.350 0.001 0.000 0.191 418 E C 2.182 178.640 176.600 -0.236 0.000 0.987 418 E CA 1.451 57.519 56.400 -0.555 0.000 0.799 418 E CB -0.226 28.938 29.700 -0.894 0.000 0.752 418 E HN 0.447 nan 8.360 nan 0.000 0.449 419 L N 1.157 122.293 121.223 -0.145 0.000 2.141 419 L HA -0.170 4.170 4.340 0.001 0.000 0.209 419 L C 2.461 179.310 176.870 -0.034 0.000 1.094 419 L CA 1.748 56.542 54.840 -0.077 0.000 0.763 419 L CB -0.422 41.605 42.059 -0.054 0.000 0.908 419 L HN 0.171 nan 8.230 nan 0.000 0.437 420 Q N -0.243 119.550 119.800 -0.010 0.000 2.050 420 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 420 Q C 2.061 178.091 176.000 0.051 0.000 0.980 420 Q CA 2.215 58.029 55.803 0.018 0.000 0.840 420 Q CB -0.530 28.233 28.738 0.042 0.000 0.898 420 Q HN 0.599 nan 8.270 nan 0.000 0.424 421 L N 0.029 121.293 121.223 0.067 0.000 2.131 421 L HA -0.165 4.175 4.340 0.001 0.000 0.210 421 L C 2.393 179.322 176.870 0.097 0.000 1.092 421 L CA 1.102 56.013 54.840 0.117 0.000 0.759 421 L CB -0.551 41.552 42.059 0.073 0.000 0.903 421 L HN 0.163 nan 8.230 nan 0.000 0.435 422 K N 0.402 120.816 120.400 0.025 0.000 2.057 422 K HA -0.066 4.255 4.320 0.001 0.000 0.206 422 K C 2.103 178.708 176.600 0.009 0.000 1.050 422 K CA 1.215 57.507 56.287 0.009 0.000 0.935 422 K CB -0.300 32.184 32.500 -0.027 0.000 0.715 422 K HN 0.326 nan 8.250 nan 0.000 0.439 423 L N 0.802 122.023 121.223 -0.003 0.000 2.131 423 L HA -0.099 4.242 4.340 0.001 0.000 0.206 423 L C 2.106 178.947 176.870 -0.048 0.000 1.087 423 L CA 0.847 55.673 54.840 -0.024 0.000 0.767 423 L CB -0.329 41.713 42.059 -0.029 0.000 0.917 423 L HN 0.145 nan 8.230 nan 0.000 0.441 424 N N -1.074 117.598 118.700 -0.046 0.000 2.415 424 N HA -0.078 4.662 4.740 0.001 0.000 0.176 424 N C 0.457 175.751 175.510 -0.360 0.000 1.042 424 N CA 0.772 53.717 53.050 -0.174 0.000 0.902 424 N CB 0.369 38.775 38.487 -0.136 0.000 0.986 424 N HN 0.279 nan 8.380 nan 0.000 0.447 425 H N -0.685 118.358 119.070 -0.043 0.000 2.511 425 H HA 0.238 4.795 4.556 0.001 0.000 0.228 425 H C -1.894 173.414 175.328 -0.032 0.000 1.424 425 H CA -1.114 54.909 56.048 -0.042 0.000 1.321 425 H CB 1.495 31.229 29.762 -0.047 0.000 1.720 425 H HN 0.258 nan 8.280 nan 0.000 0.512 426 P HA -0.126 nan 4.420 nan 0.000 0.230 426 P C 1.339 178.651 177.300 0.021 0.000 1.158 426 P CA 0.981 64.093 63.100 0.019 0.000 0.769 426 P CB 0.487 32.182 31.700 -0.008 0.000 0.807 427 E N 0.125 120.341 120.200 0.027 0.000 2.447 427 E HA 0.027 4.377 4.350 0.001 0.000 0.195 427 E C -0.070 176.543 176.600 0.021 0.000 1.028 427 E CA 0.323 56.733 56.400 0.018 0.000 0.876 427 E CB -0.419 29.287 29.700 0.009 0.000 0.885 427 E HN 0.054 nan 8.360 nan 0.000 0.500 428 S N 1.863 117.584 115.700 0.035 0.000 2.512 428 S HA 0.178 4.649 4.470 0.001 0.000 0.291 428 S C 0.953 175.560 174.600 0.012 0.000 1.151 428 S CA -0.048 58.159 58.200 0.013 0.000 1.120 428 S CB 1.110 64.306 63.200 -0.008 0.000 1.029 428 S HN 0.313 nan 8.310 nan 0.000 0.485 429 S N 2.210 117.917 115.700 0.012 0.000 2.368 429 S HA -0.133 4.338 4.470 0.001 0.000 0.225 429 S C 1.141 175.760 174.600 0.032 0.000 1.030 429 S CA 0.804 59.016 58.200 0.020 0.000 0.999 429 S CB -0.233 62.977 63.200 0.016 0.000 0.844 429 S HN 0.528 nan 8.310 nan 0.000 0.459 430 Q N 0.593 120.406 119.800 0.022 0.000 2.237 430 Q HA 0.396 4.736 4.340 0.001 0.000 0.252 430 Q C 1.044 177.054 176.000 0.016 0.000 0.877 430 Q CA -0.212 55.612 55.803 0.035 0.000 1.011 430 Q CB 0.474 29.226 28.738 0.023 0.000 1.118 430 Q HN 0.453 nan 8.270 nan 0.000 0.458 431 L N -0.083 121.142 121.223 0.003 0.000 2.046 431 L HA -0.123 4.217 4.340 0.001 0.000 0.208 431 L C 1.787 178.655 176.870 -0.003 0.000 1.077 431 L CA 1.544 56.349 54.840 -0.058 0.000 0.747 431 L CB -0.622 41.357 42.059 -0.134 0.000 0.896 431 L HN 0.247 nan 8.230 nan 0.000 0.432 432 F N 0.459 120.365 119.950 -0.072 0.000 2.065 432 F HA -0.290 4.238 4.527 0.002 0.000 0.298 432 F C 2.340 178.135 175.800 -0.009 0.000 1.112 432 F CA 1.860 59.841 58.000 -0.032 0.000 1.212 432 F CB -0.938 38.060 39.000 -0.003 0.000 0.975 432 F HN 0.153 nan 8.300 nan 0.000 0.476 433 A N 0.121 122.893 122.820 -0.081 0.000 1.883 433 A HA -0.233 4.087 4.320 0.001 0.000 0.217 433 A C 2.325 179.828 177.584 -0.135 0.000 1.186 433 A CA 1.984 53.927 52.037 -0.158 0.000 0.624 433 A CB -0.817 18.169 19.000 -0.025 0.000 0.822 433 A HN 0.473 nan 8.150 nan 0.000 0.444 434 K N -1.153 119.193 120.400 -0.090 0.000 2.057 434 K HA -0.128 4.192 4.320 0.001 0.000 0.207 434 K C 1.902 178.443 176.600 -0.098 0.000 1.049 434 K CA 1.369 57.606 56.287 -0.083 0.000 0.931 434 K CB -0.324 32.120 32.500 -0.093 0.000 0.714 434 K HN 0.380 nan 8.250 nan 0.000 0.440 435 L N 1.388 122.520 121.223 -0.152 0.000 2.056 435 L HA -0.115 4.226 4.340 0.001 0.000 0.207 435 L C 1.870 178.726 176.870 -0.024 0.000 1.078 435 L CA 1.438 56.174 54.840 -0.174 0.000 0.749 435 L CB -0.355 41.541 42.059 -0.271 0.000 0.901 435 L HN 0.129 nan 8.230 nan 0.000 0.433 436 L N -0.572 120.577 121.223 -0.123 0.000 2.083 436 L HA -0.227 4.114 4.340 0.001 0.000 0.209 436 L C 2.589 179.463 176.870 0.007 0.000 1.083 436 L CA 1.595 56.389 54.840 -0.078 0.000 0.752 436 L CB -0.670 41.215 42.059 -0.290 0.000 0.899 436 L HN 0.508 nan 8.230 nan 0.000 0.433 437 Q N -0.623 119.170 119.800 -0.011 0.000 2.378 437 Q HA -0.112 4.229 4.340 0.001 0.000 0.205 437 Q C 1.685 177.739 176.000 0.090 0.000 0.954 437 Q CA 0.536 56.355 55.803 0.026 0.000 0.901 437 Q CB -0.087 28.653 28.738 0.003 0.000 0.981 437 Q HN 0.321 nan 8.270 nan 0.000 0.483 438 K N 0.834 121.321 120.400 0.145 0.000 2.217 438 K HA 0.046 4.367 4.320 0.001 0.000 0.202 438 K C 1.927 178.715 176.600 0.314 0.000 1.051 438 K CA 0.882 57.340 56.287 0.286 0.000 0.952 438 K CB -0.065 32.672 32.500 0.396 0.000 0.736 438 K HN 0.423 nan 8.250 nan 0.000 0.453 439 M N 0.332 120.100 119.600 0.279 0.000 2.213 439 M HA -0.134 4.347 4.480 0.001 0.000 0.263 439 M C 2.340 178.675 176.300 0.059 0.000 1.062 439 M CA 1.869 57.282 55.300 0.188 0.000 1.105 439 M CB -0.748 31.941 32.600 0.147 0.000 1.385 439 M HN 0.177 nan 8.290 nan 0.000 0.417 440 T N -1.494 113.094 114.554 0.056 0.000 2.896 440 T HA -0.108 4.243 4.350 0.001 0.000 0.263 440 T C 1.219 175.917 174.700 -0.004 0.000 1.050 440 T CA 1.502 63.609 62.100 0.012 0.000 1.140 440 T CB -0.249 68.627 68.868 0.013 0.000 0.877 440 T HN 0.196 nan 8.240 nan 0.000 0.457 441 D N 1.359 121.785 120.400 0.043 0.000 2.123 441 D HA -0.027 4.613 4.640 0.001 0.000 0.196 441 D C 2.062 178.276 176.300 -0.144 0.000 0.992 441 D CA 0.918 54.938 54.000 0.034 0.000 0.833 441 D CB -0.471 40.456 40.800 0.213 0.000 0.954 441 D HN 0.382 nan 8.370 nan 0.000 0.455 442 L N 0.328 121.420 121.223 -0.219 0.000 2.083 442 L HA -0.113 4.227 4.340 0.001 0.000 0.209 442 L C 2.477 179.122 176.870 -0.376 0.000 1.083 442 L CA 0.886 55.440 54.840 -0.477 0.000 0.752 442 L CB -0.148 41.691 42.059 -0.368 0.000 0.899 442 L HN -0.021 nan 8.230 nan 0.000 0.433 443 R N -0.205 120.172 120.500 -0.205 0.000 2.120 443 R HA -0.136 4.204 4.340 0.001 0.000 0.234 443 R C 2.163 178.369 176.300 -0.157 0.000 1.123 443 R CA 0.936 56.944 56.100 -0.153 0.000 0.975 443 R CB -0.395 29.853 30.300 -0.087 0.000 0.866 443 R HN 0.502 nan 8.270 nan 0.000 0.446 444 Q N 0.457 120.165 119.800 -0.154 0.000 2.049 444 Q HA -0.016 4.324 4.340 0.001 0.000 0.198 444 Q C 2.354 178.263 176.000 -0.153 0.000 0.971 444 Q CA 1.144 56.877 55.803 -0.116 0.000 0.833 444 Q CB -0.259 28.434 28.738 -0.074 0.000 0.896 444 Q HN 0.362 nan 8.270 nan 0.000 0.434 445 I N 0.314 120.722 120.570 -0.269 0.000 2.361 445 I HA -0.204 3.967 4.170 0.001 0.000 0.251 445 I C 2.270 178.178 176.117 -0.350 0.000 1.133 445 I CA 0.612 61.711 61.300 -0.335 0.000 1.413 445 I CB -0.294 37.331 38.000 -0.626 0.000 1.073 445 I HN -0.068 nan 8.210 nan 0.000 0.424 446 V N 0.257 119.925 119.914 -0.412 0.000 2.453 446 V HA -0.220 3.901 4.120 0.001 0.000 0.247 446 V C 2.492 178.532 176.094 -0.090 0.000 1.048 446 V CA 2.239 64.384 62.300 -0.258 0.000 1.049 446 V CB -0.838 30.838 31.823 -0.244 0.000 0.672 446 V HN 0.440 nan 8.190 nan 0.000 0.457 447 T N 0.870 115.368 114.554 -0.093 0.000 2.674 447 T HA -0.225 4.125 4.350 0.001 0.000 0.265 447 T C 1.752 176.443 174.700 -0.015 0.000 1.039 447 T CA 1.910 63.980 62.100 -0.049 0.000 1.150 447 T CB -0.307 68.531 68.868 -0.050 0.000 0.864 447 T HN 0.843 nan 8.240 nan 0.000 0.427 448 E N 0.205 120.404 120.200 -0.002 0.000 2.418 448 E HA -0.169 4.182 4.350 0.001 0.000 0.197 448 E C 1.843 178.486 176.600 0.072 0.000 1.026 448 E CA 0.979 57.393 56.400 0.023 0.000 0.862 448 E CB -0.258 29.457 29.700 0.025 0.000 0.799 448 E HN 0.653 nan 8.360 nan 0.000 0.518 449 H N 1.293 120.382 119.070 0.031 0.000 2.355 449 H HA -0.032 4.525 4.556 0.001 0.000 0.303 449 H C 2.236 177.613 175.328 0.082 0.000 1.061 449 H CA 1.988 58.106 56.048 0.117 0.000 1.368 449 H CB 0.093 30.003 29.762 0.246 0.000 1.412 449 H HN 0.120 nan 8.280 nan 0.000 0.523 450 V N 0.209 120.146 119.914 0.037 0.000 2.490 450 V HA -0.244 3.877 4.120 0.001 0.000 0.250 450 V C 2.109 178.156 176.094 -0.078 0.000 1.061 450 V CA 2.240 64.515 62.300 -0.042 0.000 1.064 450 V CB -0.915 30.876 31.823 -0.054 0.000 0.670 450 V HN 0.714 nan 8.190 nan 0.000 0.461 451 Q N -0.104 119.659 119.800 -0.061 0.000 2.224 451 Q HA -0.154 4.187 4.340 0.001 0.000 0.203 451 Q C 2.133 178.074 176.000 -0.099 0.000 0.970 451 Q CA 2.002 57.766 55.803 -0.064 0.000 0.865 451 Q CB -0.214 28.500 28.738 -0.040 0.000 0.922 451 Q HN 0.675 nan 8.270 nan 0.000 0.445 452 L N 0.392 121.534 121.223 -0.136 0.000 2.131 452 L HA 0.027 4.368 4.340 0.001 0.000 0.206 452 L C 1.903 178.619 176.870 -0.257 0.000 1.087 452 L CA 0.858 55.586 54.840 -0.186 0.000 0.767 452 L CB 0.019 41.980 42.059 -0.163 0.000 0.917 452 L HN 0.253 nan 8.230 nan 0.000 0.441 453 L N -0.285 120.781 121.223 -0.263 0.000 2.633 453 L HA -0.064 4.276 4.340 0.001 0.000 0.235 453 L C 0.955 177.749 176.870 -0.126 0.000 1.163 453 L CA 0.088 54.820 54.840 -0.179 0.000 0.859 453 L CB -0.506 41.510 42.059 -0.072 0.000 0.973 453 L HN 0.304 nan 8.230 nan 0.000 0.451 454 Q N -0.312 119.411 119.800 -0.128 0.000 2.286 454 Q HA 0.184 4.525 4.340 0.001 0.000 0.281 454 Q C 0.839 176.767 176.000 -0.120 0.000 0.897 454 Q CA 0.131 55.875 55.803 -0.098 0.000 1.023 454 Q CB 0.793 29.488 28.738 -0.071 0.000 1.151 454 Q HN 0.293 nan 8.270 nan 0.000 0.445 455 V N -2.080 117.730 119.914 -0.173 0.000 3.155 455 V HA 0.160 4.281 4.120 0.001 0.000 0.225 455 V C 0.943 176.894 176.094 -0.238 0.000 1.462 455 V CA 0.072 62.257 62.300 -0.193 0.000 1.270 455 V CB 0.316 32.004 31.823 -0.225 0.000 1.112 455 V HN 0.144 nan 8.190 nan 0.000 0.479 467 P HA -0.180 nan 4.420 nan 0.000 0.216 467 P C 1.500 178.834 177.300 0.057 0.000 1.150 467 P CA 0.669 63.808 63.100 0.066 0.000 0.837 467 P CB 0.426 32.153 31.700 0.044 0.000 0.786 468 L N -1.349 119.909 121.223 0.058 0.000 2.109 468 L HA -0.047 4.293 4.340 0.001 0.000 0.207 468 L C 2.278 179.141 176.870 -0.012 0.000 1.086 468 L CA 1.527 56.375 54.840 0.014 0.000 0.760 468 L CB -1.555 40.506 42.059 0.003 0.000 0.910 468 L HN -0.045 nan 8.230 nan 0.000 0.437 469 L N -1.261 119.993 121.223 0.053 0.000 2.093 469 L HA -0.213 4.127 4.340 0.001 0.000 0.208 469 L C 2.381 179.276 176.870 0.042 0.000 1.085 469 L CA 0.914 55.775 54.840 0.034 0.000 0.755 469 L CB -0.214 42.002 42.059 0.262 0.000 0.904 469 L HN 0.357 nan 8.230 nan 0.000 0.435 470 Q N -0.823 119.051 119.800 0.124 0.000 2.437 470 Q HA -0.215 4.126 4.340 0.001 0.000 0.210 470 Q C 1.711 177.742 176.000 0.052 0.000 0.972 470 Q CA 0.760 56.634 55.803 0.119 0.000 0.903 470 Q CB 0.152 28.945 28.738 0.093 0.000 0.967 470 Q HN 0.311 nan 8.270 nan 0.000 0.486 471 E N 0.836 121.031 120.200 -0.008 0.000 2.140 471 E HA -0.031 4.320 4.350 0.001 0.000 0.191 471 E C 1.544 178.089 176.600 -0.091 0.000 0.973 471 E CA 0.591 56.972 56.400 -0.032 0.000 0.829 471 E CB 0.087 29.767 29.700 -0.032 0.000 0.781 471 E HN 0.293 nan 8.360 nan 0.000 0.466 472 I N -0.157 120.279 120.570 -0.222 0.000 2.286 472 I HA -0.227 3.944 4.170 0.001 0.000 0.248 472 I C 0.595 176.522 176.117 -0.316 0.000 1.115 472 I CA 0.938 62.007 61.300 -0.384 0.000 1.392 472 I CB -0.089 37.495 38.000 -0.695 0.000 1.065 472 I HN 0.104 nan 8.210 nan 0.000 0.418 473 Y N 1.801 122.116 120.300 0.024 0.000 2.867 473 Y HA 0.155 4.705 4.550 0.001 0.000 0.351 473 Y C 1.658 177.582 175.900 0.040 0.000 1.046 473 Y CA -1.158 56.957 58.100 0.025 0.000 1.520 473 Y CB -1.011 37.472 38.460 0.038 0.000 1.337 473 Y HN 0.173 nan 8.280 nan 0.000 0.525 474 K N -1.118 119.354 120.400 0.120 0.000 2.360 474 K HA -0.081 4.239 4.320 0.001 0.000 0.201 474 K C -0.433 176.225 176.600 0.098 0.000 1.046 474 K CA 1.314 57.653 56.287 0.086 0.000 0.940 474 K CB 0.220 32.745 32.500 0.041 0.000 0.748 474 K HN 0.178 nan 8.250 nan 0.000 0.465 475 D N 0.000 120.476 120.400 0.127 0.000 6.856 475 D HA 0.000 4.640 4.640 0.001 0.000 0.175 475 D CA 0.000 54.082 54.000 0.137 0.000 0.868 475 D CB 0.000 40.870 40.800 0.118 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683