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 3fqj_1_A DATA FIRST_RESID 27 DATA SEQUENCE PSLRTQPSLY SGPFPFYRRP SELGCFSLDA QRQYHGDARA LRYYSPPPIN DATA SEQUENCE GPGPDFDLRD GYPDRYQPRD EEVQERLDHL LRWVLEHRNQ XXXXXGWLAG DATA SEQUENCE ATVTWRGHLT KLLTTPYERQ EGWQLAASRF QGTLYLSEVE TPAARAQRLA DATA SEQUENCE RPPLLRELMY MGYKFEQYMC ADKPGGSPDP SGEVNTNVAY CSVLRSRLGN DATA SEQUENCE HPLLFSGEVD CLNPQAPCTQ PPSCYVELKT SKEMHSPGQW RSFYRHKLLK DATA SEQUENCE WWAQSFLPGV PHVVAGFRNP EGFVCSLKTF PTMEMFENVR NDREGWNPSV DATA SEQUENCE CMNFCAAFLS FAQSTVVQDD PRLVHLFSWE PGGPVTVSVH RDAPYAFLPS DATA SEQUENCE WYVETMTQ 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.538 177.300 0.396 0.000 1.155 27 P CA 0.000 63.266 63.100 0.276 0.000 0.800 27 P CB 0.000 31.840 31.700 0.233 0.000 0.726 28 S N -0.380 115.476 115.700 0.260 0.000 2.667 28 S HA 0.799 5.217 4.470 -0.087 0.000 0.292 28 S C -1.567 172.901 174.600 -0.220 0.000 1.126 28 S CA -0.675 57.614 58.200 0.149 0.000 0.881 28 S CB 1.830 65.109 63.200 0.131 0.000 1.132 28 S HN 0.469 nan 8.310 nan 0.000 0.492 29 L N 1.351 122.357 121.223 -0.361 0.000 2.349 29 L HA 0.591 4.879 4.340 -0.087 0.000 0.278 29 L C -0.146 176.754 176.870 0.050 0.000 0.996 29 L CA -0.471 54.164 54.840 -0.342 0.000 0.825 29 L CB 1.468 43.113 42.059 -0.692 0.000 1.243 29 L HN 0.804 nan 8.230 nan 0.000 0.412 30 R N 2.564 123.127 120.500 0.105 0.000 2.694 30 R HA 0.289 4.577 4.340 -0.087 0.000 0.268 30 R C 0.235 176.723 176.300 0.313 0.000 1.061 30 R CA 0.133 56.330 56.100 0.162 0.000 1.133 30 R CB 0.767 31.112 30.300 0.076 0.000 1.020 30 R HN 0.714 nan 8.270 nan 0.000 0.475 31 T N 0.541 115.222 114.554 0.212 0.000 2.959 31 T HA -0.023 4.275 4.350 -0.087 0.000 0.254 31 T C -0.039 174.668 174.700 0.012 0.000 1.003 31 T CA -0.077 62.065 62.100 0.069 0.000 0.950 31 T CB 0.394 69.289 68.868 0.046 0.000 1.090 31 T HN 0.573 nan 8.240 nan 0.000 0.503 32 Q N 1.855 121.680 119.800 0.042 0.000 2.364 32 Q HA 0.135 4.423 4.340 -0.087 0.000 0.267 32 Q C -2.292 173.686 176.000 -0.037 0.000 0.999 32 Q CA -1.351 54.434 55.803 -0.031 0.000 0.886 32 Q CB 0.715 29.436 28.738 -0.027 0.000 1.243 32 Q HN 0.052 nan 8.270 nan 0.000 0.415 33 P HA -0.192 nan 4.420 nan 0.000 0.216 33 P C 1.441 178.728 177.300 -0.021 0.000 1.150 33 P CA 1.917 64.963 63.100 -0.090 0.000 0.837 33 P CB 0.012 31.598 31.700 -0.190 0.000 0.786 34 S N -1.055 114.616 115.700 -0.050 0.000 2.500 34 S HA -0.076 4.342 4.470 -0.087 0.000 0.239 34 S C 1.742 176.272 174.600 -0.117 0.000 0.989 34 S CA 0.842 59.011 58.200 -0.050 0.000 0.951 34 S CB -1.505 61.672 63.200 -0.038 0.000 0.759 34 S HN 0.102 nan 8.310 nan 0.000 0.523 35 L N -1.001 120.073 121.223 -0.248 0.000 2.492 35 L HA 0.198 4.486 4.340 -0.087 0.000 0.223 35 L C 0.965 177.457 176.870 -0.629 0.000 1.132 35 L CA 0.731 55.275 54.840 -0.494 0.000 0.850 35 L CB -0.179 41.427 42.059 -0.754 0.000 0.966 35 L HN 0.376 nan 8.230 nan 0.000 0.454 36 Y N -2.025 118.287 120.300 0.020 0.000 2.675 36 Y HA 0.257 4.755 4.550 -0.087 0.000 0.248 36 Y C 1.185 177.098 175.900 0.023 0.000 1.161 36 Y CA -0.590 57.530 58.100 0.034 0.000 1.203 36 Y CB 0.485 38.984 38.460 0.066 0.000 1.262 36 Y HN -0.106 nan 8.280 nan 0.000 0.544 37 S N 0.553 116.310 115.700 0.096 0.000 2.600 37 S HA 0.596 5.014 4.470 -0.087 0.000 0.265 37 S C 0.609 175.249 174.600 0.066 0.000 1.325 37 S CA 0.510 58.754 58.200 0.074 0.000 1.002 37 S CB 0.819 64.047 63.200 0.047 0.000 0.921 37 S HN 0.696 nan 8.310 nan 0.000 0.554 38 G N 1.459 110.296 108.800 0.062 0.000 2.381 38 G HA2 0.080 3.988 3.960 -0.087 0.000 0.672 38 G HA3 0.080 3.988 3.960 -0.087 0.000 0.672 38 G C -3.407 171.540 174.900 0.078 0.000 1.324 38 G CA -1.202 43.936 45.100 0.064 0.000 0.975 38 G HN 0.542 nan 8.290 nan 0.000 0.593 39 P HA 0.289 nan 4.420 nan 0.000 0.265 39 P C -0.037 177.357 177.300 0.157 0.000 1.187 39 P CA -0.022 63.153 63.100 0.125 0.000 0.766 39 P CB 0.335 32.107 31.700 0.121 0.000 0.820 40 F N 5.225 125.206 119.950 0.051 0.000 2.602 40 F HA 0.066 4.541 4.527 -0.087 0.000 0.385 40 F C -1.268 174.602 175.800 0.117 0.000 1.063 40 F CA -0.987 57.051 58.000 0.065 0.000 1.233 40 F CB -0.145 38.881 39.000 0.043 0.000 1.067 40 F HN 0.296 nan 8.300 nan 0.000 0.564 41 P HA 0.031 nan 4.420 nan 0.000 0.277 41 P C -0.855 176.640 177.300 0.326 0.000 1.276 41 P CA -0.365 62.804 63.100 0.114 0.000 0.788 41 P CB 0.418 32.117 31.700 -0.001 0.000 1.114 42 F N 1.335 121.407 119.950 0.204 0.000 2.506 42 F HA 0.204 4.680 4.527 -0.086 0.000 0.371 42 F C -0.656 175.343 175.800 0.331 0.000 1.078 42 F CA -0.142 58.006 58.000 0.248 0.000 1.195 42 F CB -0.184 38.905 39.000 0.148 0.000 1.099 42 F HN 0.152 nan 8.300 nan 0.000 0.548 43 Y N 7.596 127.629 120.300 -0.445 0.000 2.426 43 Y HA 0.354 4.852 4.550 -0.086 0.000 0.325 43 Y C -0.030 175.487 175.900 -0.638 0.000 0.989 43 Y CA -1.198 56.686 58.100 -0.359 0.000 1.284 43 Y CB 0.275 38.816 38.460 0.134 0.000 1.104 43 Y HN 0.677 nan 8.280 nan 0.000 0.481 44 R N 4.949 124.755 120.500 -1.157 0.000 2.538 44 R HA 0.090 4.378 4.340 -0.087 0.000 0.282 44 R C 0.080 176.029 176.300 -0.585 0.000 1.009 44 R CA -0.112 55.567 56.100 -0.701 0.000 1.063 44 R CB 0.430 30.608 30.300 -0.203 0.000 0.945 44 R HN 0.761 nan 8.270 nan 0.000 0.414 45 R N 5.242 125.557 120.500 -0.308 0.000 2.486 45 R HA -0.014 4.274 4.340 -0.087 0.000 0.303 45 R C -2.000 174.176 176.300 -0.208 0.000 0.958 45 R CA -0.923 55.052 56.100 -0.208 0.000 1.077 45 R CB 0.186 30.426 30.300 -0.101 0.000 0.921 45 R HN 0.496 nan 8.270 nan 0.000 0.406 46 P HA 0.010 nan 4.420 nan 0.000 0.268 46 P C -1.020 176.199 177.300 -0.134 0.000 1.205 46 P CA 0.310 63.321 63.100 -0.150 0.000 0.771 46 P CB 0.901 32.559 31.700 -0.069 0.000 0.858 47 S N 1.085 116.695 115.700 -0.150 0.000 2.482 47 S HA 0.276 4.694 4.470 -0.087 0.000 0.303 47 S C -0.437 174.063 174.600 -0.167 0.000 1.091 47 S CA -0.808 57.309 58.200 -0.139 0.000 1.057 47 S CB 1.223 64.344 63.200 -0.131 0.000 1.031 47 S HN 0.457 nan 8.310 nan 0.000 0.485 48 E N 2.714 122.833 120.200 -0.136 0.000 2.180 48 E HA 0.188 4.486 4.350 -0.087 0.000 0.283 48 E C 0.059 176.599 176.600 -0.100 0.000 1.061 48 E CA -0.242 56.076 56.400 -0.136 0.000 0.861 48 E CB 0.236 29.890 29.700 -0.075 0.000 1.056 48 E HN 0.614 nan 8.360 nan 0.000 0.407 49 L N 3.922 125.064 121.223 -0.135 0.000 2.558 49 L HA 0.315 4.603 4.340 -0.087 0.000 0.225 49 L C 1.062 178.025 176.870 0.155 0.000 1.128 49 L CA 0.510 55.352 54.840 0.003 0.000 0.868 49 L CB -0.066 42.016 42.059 0.038 0.000 1.006 49 L HN 0.786 nan 8.230 nan 0.000 0.454 50 G N -0.945 107.864 108.800 0.015 0.000 2.368 50 G HA2 0.274 4.182 3.960 -0.087 0.000 0.269 50 G HA3 0.274 4.182 3.960 -0.087 0.000 0.269 50 G C -1.686 173.178 174.900 -0.059 0.000 1.291 50 G CA -0.147 45.045 45.100 0.153 0.000 0.903 50 G HN 0.118 nan 8.290 nan 0.000 0.483 51 C N -2.174 117.175 119.300 0.081 0.000 3.216 51 C HA 0.954 5.362 4.460 -0.087 0.000 0.346 51 C C -1.341 173.731 174.990 0.137 0.000 1.384 51 C CA -0.659 58.273 59.018 -0.143 0.000 1.208 51 C CB 0.650 28.316 27.740 -0.123 0.000 1.483 51 C HN 2.312 nan 8.230 nan 0.000 0.453 52 F N -0.578 119.278 119.950 -0.156 0.000 2.711 52 F HA 0.872 5.348 4.527 -0.086 0.000 0.313 52 F C -0.694 174.987 175.800 -0.199 0.000 1.141 52 F CA -0.674 57.215 58.000 -0.185 0.000 0.941 52 F CB 1.104 39.876 39.000 -0.381 0.000 1.349 52 F HN 0.728 nan 8.300 nan 0.000 0.464 53 S N 1.272 116.991 115.700 0.031 0.000 2.526 53 S HA 0.781 5.199 4.470 -0.087 0.000 0.293 53 S C -1.102 173.541 174.600 0.072 0.000 1.092 53 S CA -0.767 57.463 58.200 0.050 0.000 0.980 53 S CB 1.710 64.975 63.200 0.107 0.000 1.048 53 S HN 0.629 nan 8.310 nan 0.000 0.483 54 L N 3.106 124.356 121.223 0.046 0.000 2.317 54 L HA 0.548 4.836 4.340 -0.087 0.000 0.281 54 L C -0.050 176.861 176.870 0.069 0.000 1.024 54 L CA -0.924 53.935 54.840 0.033 0.000 0.810 54 L CB 1.183 43.221 42.059 -0.036 0.000 1.240 54 L HN 0.652 nan 8.230 nan 0.000 0.427 55 D N 1.903 122.373 120.400 0.117 0.000 2.539 55 D HA 0.295 4.883 4.640 -0.087 0.000 0.280 55 D C 0.994 177.322 176.300 0.046 0.000 1.208 55 D CA -0.314 53.744 54.000 0.096 0.000 1.088 55 D CB 0.756 41.661 40.800 0.174 0.000 1.149 55 D HN 0.444 nan 8.370 nan 0.000 0.596 56 A N -1.029 121.810 122.820 0.031 0.000 2.024 56 A HA -0.204 4.064 4.320 -0.087 0.000 0.220 56 A C 1.494 179.084 177.584 0.010 0.000 1.164 56 A CA 1.578 53.620 52.037 0.009 0.000 0.643 56 A CB -0.779 18.223 19.000 0.003 0.000 0.806 56 A HN 0.589 nan 8.150 nan 0.000 0.451 57 Q N -2.322 117.496 119.800 0.031 0.000 2.186 57 Q HA 0.471 4.759 4.340 -0.087 0.000 0.241 57 Q C 0.248 176.273 176.000 0.041 0.000 0.849 57 Q CA -0.219 55.601 55.803 0.028 0.000 1.053 57 Q CB 0.663 29.419 28.738 0.030 0.000 1.146 57 Q HN 0.358 nan 8.270 nan 0.000 0.475 58 R N 1.075 121.600 120.500 0.042 0.000 3.776 58 R HA -0.145 4.143 4.340 -0.087 0.000 0.312 58 R C -1.068 175.267 176.300 0.060 0.000 1.181 58 R CA 0.538 56.671 56.100 0.055 0.000 0.836 58 R CB -1.375 28.976 30.300 0.085 0.000 1.324 58 R HN 0.284 nan 8.270 nan 0.000 0.501 59 Q N 0.050 119.874 119.800 0.039 0.000 2.241 59 Q HA 0.183 4.471 4.340 -0.087 0.000 0.254 59 Q C -0.537 175.408 176.000 -0.092 0.000 0.917 59 Q CA -0.590 55.208 55.803 -0.009 0.000 0.919 59 Q CB 1.201 29.921 28.738 -0.030 0.000 1.237 59 Q HN 0.246 nan 8.270 nan 0.000 0.434 60 Y N 3.250 123.400 120.300 -0.250 0.000 2.425 60 Y HA 0.064 4.562 4.550 -0.086 0.000 0.331 60 Y C -0.489 175.165 175.900 -0.409 0.000 1.157 60 Y CA 0.452 58.418 58.100 -0.224 0.000 1.372 60 Y CB 0.507 38.879 38.460 -0.147 0.000 1.253 60 Y HN 0.456 nan 8.280 nan 0.000 0.536 61 H N 3.450 122.406 119.070 -0.191 0.000 2.759 61 H HA 0.261 4.765 4.556 -0.087 0.000 0.354 61 H C 0.131 175.315 175.328 -0.241 0.000 1.074 61 H CA -0.320 55.696 56.048 -0.054 0.000 1.226 61 H CB 1.901 31.665 29.762 0.003 0.000 1.648 61 H HN 0.941 nan 8.280 nan 0.000 0.529 62 G N 2.357 111.262 108.800 0.174 0.000 3.414 62 G HA2 0.079 3.987 3.960 -0.087 0.000 0.258 62 G HA3 0.079 3.987 3.960 -0.087 0.000 0.258 62 G C -0.100 174.958 174.900 0.264 0.000 1.348 62 G CA -0.108 45.160 45.100 0.280 0.000 1.319 62 G HN 0.630 nan 8.290 nan 0.000 0.555 63 D N -2.245 118.274 120.400 0.199 0.000 2.714 63 D HA 0.574 5.162 4.640 -0.087 0.000 0.278 63 D C 0.568 176.980 176.300 0.187 0.000 1.102 63 D CA -0.414 53.695 54.000 0.182 0.000 1.108 63 D CB 0.964 41.840 40.800 0.128 0.000 1.444 63 D HN -0.107 nan 8.370 nan 0.000 0.568 64 A N -0.641 122.269 122.820 0.150 0.000 2.507 64 A HA 0.131 4.399 4.320 -0.087 0.000 0.270 64 A C 1.666 179.212 177.584 -0.062 0.000 1.318 64 A CA -0.021 52.075 52.037 0.098 0.000 0.924 64 A CB -0.805 18.207 19.000 0.020 0.000 1.061 64 A HN 0.543 nan 8.150 nan 0.000 0.516 65 R N -0.771 119.724 120.500 -0.009 0.000 2.139 65 R HA -0.100 4.188 4.340 -0.087 0.000 0.243 65 R C 1.538 177.788 176.300 -0.084 0.000 1.145 65 R CA 1.730 57.800 56.100 -0.050 0.000 0.976 65 R CB -0.437 29.819 30.300 -0.073 0.000 0.866 65 R HN 0.296 nan 8.270 nan 0.000 0.449 66 A N 1.466 124.242 122.820 -0.073 0.000 2.178 66 A HA 0.147 4.415 4.320 -0.087 0.000 0.211 66 A C 0.886 178.337 177.584 -0.222 0.000 1.157 66 A CA -0.310 51.676 52.037 -0.085 0.000 0.780 66 A CB -0.027 18.974 19.000 0.002 0.000 0.828 66 A HN 0.305 nan 8.150 nan 0.000 0.476 67 L N 1.381 122.301 121.223 -0.505 0.000 2.513 67 L HA 0.226 4.514 4.340 -0.087 0.000 0.272 67 L C 0.304 176.772 176.870 -0.669 0.000 1.187 67 L CA 0.399 54.723 54.840 -0.861 0.000 0.895 67 L CB 0.003 41.244 42.059 -1.364 0.000 1.147 67 L HN 0.339 nan 8.230 nan 0.000 0.483 68 R N 3.790 123.937 120.500 -0.587 0.000 2.691 68 R HA 0.555 4.843 4.340 -0.087 0.000 0.259 68 R C -1.368 174.534 176.300 -0.664 0.000 1.048 68 R CA -0.578 55.246 56.100 -0.461 0.000 1.086 68 R CB 1.033 31.201 30.300 -0.218 0.000 1.166 68 R HN 0.514 nan 8.270 nan 0.000 0.526 69 Y N -0.133 120.126 120.300 -0.067 0.000 2.376 69 Y HA 0.195 4.693 4.550 -0.087 0.000 0.340 69 Y C -0.557 175.357 175.900 0.022 0.000 0.965 69 Y CA -0.980 57.110 58.100 -0.016 0.000 1.078 69 Y CB 1.110 39.554 38.460 -0.027 0.000 1.193 69 Y HN 0.433 nan 8.280 nan 0.000 0.452 70 Y N 2.443 122.770 120.300 0.045 0.000 2.650 70 Y HA 0.196 4.692 4.550 -0.090 0.000 0.331 70 Y C 0.312 176.219 175.900 0.012 0.000 1.165 70 Y CA 0.277 58.367 58.100 -0.016 0.000 1.473 70 Y CB 0.524 38.967 38.460 -0.029 0.000 1.224 70 Y HN 0.513 nan 8.280 nan 0.000 0.533 71 S N 8.923 124.412 115.700 -0.352 0.000 2.317 71 S HA 0.369 4.787 4.470 -0.087 0.000 0.144 71 S C -2.840 171.541 174.600 -0.366 0.000 1.660 71 S CA -1.282 56.731 58.200 -0.312 0.000 1.273 71 S CB -0.039 63.080 63.200 -0.135 0.000 1.330 71 S HN 0.585 nan 8.310 nan 0.000 0.395 72 P HA 0.366 nan 4.420 nan 0.000 0.274 72 P C -2.857 174.400 177.300 -0.072 0.000 1.256 72 P CA -1.449 61.475 63.100 -0.293 0.000 0.795 72 P CB -0.687 30.803 31.700 -0.350 0.000 1.038 73 P HA 0.239 nan 4.420 nan 0.000 0.267 73 P C -2.176 175.144 177.300 0.033 0.000 1.205 73 P CA -0.604 62.547 63.100 0.086 0.000 0.765 73 P CB -1.159 30.609 31.700 0.113 0.000 0.828 74 P HA 0.097 nan 4.420 nan 0.000 0.274 74 P C 1.239 178.551 177.300 0.021 0.000 1.246 74 P CA -0.443 62.666 63.100 0.015 0.000 0.795 74 P CB 0.311 32.018 31.700 0.011 0.000 1.006 75 I N -0.318 120.264 120.570 0.019 0.000 2.286 75 I HA -0.239 3.879 4.170 -0.087 0.000 0.248 75 I C 0.975 177.100 176.117 0.014 0.000 1.115 75 I CA 1.727 63.037 61.300 0.018 0.000 1.392 75 I CB -2.113 35.898 38.000 0.018 0.000 1.065 75 I HN 0.272 nan 8.210 nan 0.000 0.418 76 N N 1.636 120.344 118.700 0.013 0.000 2.021 76 N HA -0.101 4.587 4.740 -0.087 0.000 0.198 76 N C 1.512 177.029 175.510 0.012 0.000 1.041 76 N CA 1.822 54.879 53.050 0.011 0.000 0.862 76 N CB -0.575 37.919 38.487 0.011 0.000 1.048 76 N HN 0.598 nan 8.380 nan 0.000 0.427 77 G N 0.554 109.364 108.800 0.015 0.000 2.641 77 G HA2 0.402 4.310 3.960 -0.087 0.000 0.239 77 G HA3 0.402 4.310 3.960 -0.087 0.000 0.239 77 G C -2.291 172.616 174.900 0.012 0.000 1.402 77 G CA -0.682 44.428 45.100 0.017 0.000 1.046 77 G HN 0.032 nan 8.290 nan 0.000 0.565 78 P HA 0.287 nan 4.420 nan 0.000 0.274 78 P C 0.447 177.736 177.300 -0.018 0.000 1.237 78 P CA -0.072 63.024 63.100 -0.007 0.000 0.793 78 P CB 0.713 32.406 31.700 -0.011 0.000 0.977 79 G N 1.450 110.227 108.800 -0.038 0.000 2.683 79 G HA2 0.298 4.206 3.960 -0.087 0.000 0.260 79 G HA3 0.298 4.206 3.960 -0.087 0.000 0.260 79 G C -2.176 172.631 174.900 -0.156 0.000 1.238 79 G CA -0.893 44.168 45.100 -0.064 0.000 0.934 79 G HN 0.459 nan 8.290 nan 0.000 0.534 80 P HA 0.175 nan 4.420 nan 0.000 0.271 80 P C -1.011 175.927 177.300 -0.602 0.000 1.216 80 P CA 0.178 62.846 63.100 -0.719 0.000 0.771 80 P CB 1.508 32.745 31.700 -0.772 0.000 0.864 81 D N 2.653 122.660 120.400 -0.654 0.000 2.945 81 D HA 0.239 4.827 4.640 -0.087 0.000 0.340 81 D C -1.029 175.236 176.300 -0.058 0.000 1.240 81 D CA -0.415 53.422 54.000 -0.272 0.000 0.749 81 D CB -0.684 40.029 40.800 -0.146 0.000 1.217 81 D HN 0.137 nan 8.370 nan 0.000 0.514 82 F N 0.703 120.599 119.950 -0.090 0.000 2.424 82 F HA 0.218 4.695 4.527 -0.082 0.000 0.356 82 F C 1.087 176.730 175.800 -0.261 0.000 1.110 82 F CA -1.010 56.656 58.000 -0.557 0.000 1.161 82 F CB 0.826 39.236 39.000 -0.984 0.000 1.115 82 F HN 0.011 nan 8.300 nan 0.000 0.507 83 D N 5.133 125.553 120.400 0.033 0.000 2.402 83 D HA 0.106 4.694 4.640 -0.087 0.000 0.235 83 D C 0.873 177.207 176.300 0.057 0.000 1.226 83 D CA 0.149 54.064 54.000 -0.142 0.000 0.918 83 D CB 0.619 41.412 40.800 -0.011 0.000 1.043 83 D HN 0.518 nan 8.370 nan 0.000 0.506 84 L N 3.082 124.291 121.223 -0.023 0.000 2.376 84 L HA -0.003 4.285 4.340 -0.087 0.000 0.219 84 L C 2.246 179.216 176.870 0.167 0.000 1.133 84 L CA 0.459 55.380 54.840 0.135 0.000 0.816 84 L CB -0.050 42.052 42.059 0.071 0.000 0.933 84 L HN 0.307 nan 8.230 nan 0.000 0.449 85 R N 0.066 120.586 120.500 0.034 0.000 2.193 85 R HA -0.061 4.226 4.340 -0.087 0.000 0.213 85 R C 0.407 176.803 176.300 0.161 0.000 1.055 85 R CA 0.064 56.202 56.100 0.063 0.000 0.995 85 R CB -0.175 30.089 30.300 -0.059 0.000 0.893 85 R HN 0.229 nan 8.270 nan 0.000 0.459 86 D N -0.111 120.395 120.400 0.177 0.000 2.520 86 D HA -0.013 4.575 4.640 -0.087 0.000 0.243 86 D C 0.951 177.400 176.300 0.248 0.000 1.160 86 D CA 1.603 55.717 54.000 0.191 0.000 0.877 86 D CB 0.406 41.338 40.800 0.220 0.000 1.150 86 D HN 0.351 nan 8.370 nan 0.000 0.494 87 G N 2.835 111.729 108.800 0.156 0.000 2.175 87 G HA2 -0.306 3.602 3.960 -0.087 0.000 0.244 87 G HA3 -0.306 3.602 3.960 -0.087 0.000 0.244 87 G C -0.074 174.825 174.900 -0.002 0.000 0.982 87 G CA 0.228 45.410 45.100 0.137 0.000 0.641 87 G HN 0.613 nan 8.290 nan 0.000 0.527 88 Y N 2.401 122.527 120.300 -0.289 0.000 2.327 88 Y HA 0.578 5.077 4.550 -0.085 0.000 0.336 88 Y C -0.956 174.802 175.900 -0.237 0.000 1.035 88 Y CA -1.471 56.288 58.100 -0.569 0.000 1.165 88 Y CB 1.820 39.787 38.460 -0.821 0.000 1.181 88 Y HN 0.015 nan 8.280 nan 0.000 0.494 89 P HA 0.074 nan 4.420 nan 0.000 0.264 89 P C 0.406 177.525 177.300 -0.302 0.000 1.259 89 P CA 0.428 63.004 63.100 -0.873 0.000 0.841 89 P CB 0.634 31.784 31.700 -0.917 0.000 1.232 90 D N 1.601 121.889 120.400 -0.186 0.000 2.133 90 D HA -0.175 4.413 4.640 -0.087 0.000 0.192 90 D C 1.152 177.443 176.300 -0.016 0.000 1.001 90 D CA 1.280 55.232 54.000 -0.080 0.000 0.844 90 D CB -0.278 40.493 40.800 -0.047 0.000 0.944 90 D HN 0.262 nan 8.370 nan 0.000 0.447 91 R N -0.514 120.005 120.500 0.032 0.000 2.978 91 R HA 0.088 4.376 4.340 -0.087 0.000 0.298 91 R C -0.580 175.875 176.300 0.258 0.000 1.296 91 R CA -0.285 55.881 56.100 0.110 0.000 1.181 91 R CB -0.009 30.357 30.300 0.110 0.000 1.348 91 R HN 0.084 nan 8.270 nan 0.000 0.585 92 Y N 0.817 121.139 120.300 0.038 0.000 2.326 92 Y HA 0.292 4.791 4.550 -0.085 0.000 0.331 92 Y C -0.928 174.992 175.900 0.035 0.000 0.962 92 Y CA -1.491 56.682 58.100 0.121 0.000 1.167 92 Y CB 1.248 39.744 38.460 0.059 0.000 1.148 92 Y HN 0.043 nan 8.280 nan 0.000 0.463 93 Q N 8.896 128.670 119.800 -0.043 0.000 2.508 93 Q HA 0.311 4.599 4.340 -0.087 0.000 0.247 93 Q C -2.715 173.072 176.000 -0.355 0.000 1.047 93 Q CA -1.923 53.748 55.803 -0.219 0.000 0.783 93 Q CB 1.915 30.599 28.738 -0.090 0.000 1.172 93 Q HN 0.467 nan 8.270 nan 0.000 0.515 94 P HA 0.071 nan 4.420 nan 0.000 0.279 94 P C -0.374 176.786 177.300 -0.232 0.000 1.239 94 P CA -0.349 62.443 63.100 -0.512 0.000 0.789 94 P CB 0.800 32.127 31.700 -0.622 0.000 0.933 95 R N 1.744 122.154 120.500 -0.150 0.000 2.590 95 R HA 0.118 4.406 4.340 -0.087 0.000 0.274 95 R C -0.161 176.105 176.300 -0.056 0.000 1.061 95 R CA -0.212 55.837 56.100 -0.085 0.000 1.081 95 R CB -0.039 30.224 30.300 -0.062 0.000 0.984 95 R HN 0.299 nan 8.270 nan 0.000 0.448 96 D N 2.657 123.035 120.400 -0.036 0.000 2.382 96 D HA -0.022 4.566 4.640 -0.087 0.000 0.259 96 D C -0.054 176.246 176.300 -0.000 0.000 1.224 96 D CA 0.258 54.246 54.000 -0.020 0.000 0.894 96 D CB 0.955 41.747 40.800 -0.013 0.000 1.127 96 D HN 0.689 nan 8.370 nan 0.000 0.487 97 E N 2.211 122.415 120.200 0.005 0.000 2.442 97 E HA -0.046 4.251 4.350 -0.087 0.000 0.195 97 E C 1.114 177.726 176.600 0.021 0.000 1.030 97 E CA 0.087 56.499 56.400 0.019 0.000 0.869 97 E CB 0.500 30.218 29.700 0.030 0.000 0.857 97 E HN 0.471 nan 8.360 nan 0.000 0.505 98 E N 0.373 120.582 120.200 0.015 0.000 2.152 98 E HA -0.061 4.237 4.350 -0.087 0.000 0.192 98 E C 0.585 177.195 176.600 0.017 0.000 0.983 98 E CA 0.367 56.776 56.400 0.015 0.000 0.818 98 E CB -0.041 29.665 29.700 0.010 0.000 0.758 98 E HN 0.046 nan 8.360 nan 0.000 0.467 99 V N 3.483 123.409 119.914 0.019 0.000 2.434 99 V HA -0.089 3.979 4.120 -0.087 0.000 0.281 99 V C 0.555 176.668 176.094 0.031 0.000 1.005 99 V CA 0.432 62.748 62.300 0.025 0.000 1.089 99 V CB -0.251 31.591 31.823 0.031 0.000 0.978 99 V HN 0.111 nan 8.190 nan 0.000 0.474 100 Q N 4.081 123.900 119.800 0.031 0.000 2.296 100 Q HA 0.187 4.475 4.340 -0.087 0.000 0.263 100 Q C 0.636 176.665 176.000 0.049 0.000 1.026 100 Q CA -0.035 55.793 55.803 0.041 0.000 0.912 100 Q CB 1.142 29.902 28.738 0.037 0.000 1.198 100 Q HN 0.714 nan 8.270 nan 0.000 0.407 101 E N 2.741 122.975 120.200 0.057 0.000 2.340 101 E HA 0.010 4.308 4.350 -0.087 0.000 0.198 101 E C 0.037 176.702 176.600 0.108 0.000 0.961 101 E CA -0.039 56.385 56.400 0.040 0.000 0.905 101 E CB 0.403 30.110 29.700 0.012 0.000 0.884 101 E HN 0.504 nan 8.360 nan 0.000 0.491 102 R N -0.616 119.987 120.500 0.173 0.000 3.853 102 R HA -0.253 4.035 4.340 -0.087 0.000 0.440 102 R C 1.013 177.565 176.300 0.420 0.000 0.241 102 R CA 1.790 58.028 56.100 0.230 0.000 1.395 102 R CB -1.253 29.143 30.300 0.161 0.000 0.984 102 R HN 0.086 nan 8.270 nan 0.000 0.570 103 L N 1.066 122.424 121.223 0.225 0.000 2.728 103 L HA 0.118 4.406 4.340 -0.087 0.000 0.238 103 L C 0.960 177.862 176.870 0.053 0.000 1.143 103 L CA -0.240 54.639 54.840 0.066 0.000 0.937 103 L CB 0.028 42.017 42.059 -0.118 0.000 1.225 103 L HN 0.398 nan 8.230 nan 0.000 0.507 104 D N 0.292 120.752 120.400 0.101 0.000 2.126 104 D HA -0.232 4.356 4.640 -0.087 0.000 0.190 104 D C 1.980 178.359 176.300 0.132 0.000 1.001 104 D CA 1.617 55.669 54.000 0.087 0.000 0.841 104 D CB -0.060 40.777 40.800 0.061 0.000 0.949 104 D HN 0.316 nan 8.370 nan 0.000 0.446 105 H N -0.298 118.934 119.070 0.270 0.000 2.353 105 H HA -0.071 4.433 4.556 -0.087 0.000 0.300 105 H C 2.231 177.516 175.328 -0.072 0.000 1.090 105 H CA 0.593 56.719 56.048 0.130 0.000 1.327 105 H CB -0.648 29.299 29.762 0.309 0.000 1.383 105 H HN 0.127 nan 8.280 nan 0.000 0.508 106 L N 0.872 122.164 121.223 0.115 0.000 2.056 106 L HA -0.097 4.191 4.340 -0.087 0.000 0.207 106 L C 2.280 179.206 176.870 0.093 0.000 1.078 106 L CA 1.202 56.020 54.840 -0.037 0.000 0.749 106 L CB -0.831 40.915 42.059 -0.523 0.000 0.901 106 L HN 0.124 nan 8.230 nan 0.000 0.433 107 L N -0.666 120.549 121.223 -0.013 0.000 2.042 107 L HA -0.236 4.052 4.340 -0.087 0.000 0.210 107 L C 2.769 179.790 176.870 0.251 0.000 1.076 107 L CA 1.720 56.511 54.840 -0.082 0.000 0.749 107 L CB -0.695 41.002 42.059 -0.603 0.000 0.893 107 L HN 0.351 nan 8.230 nan 0.000 0.432 108 R N -0.210 120.432 120.500 0.237 0.000 2.083 108 R HA -0.261 4.027 4.340 -0.087 0.000 0.237 108 R C 2.285 178.636 176.300 0.085 0.000 1.137 108 R CA 2.174 58.319 56.100 0.076 0.000 0.951 108 R CB -0.629 29.444 30.300 -0.379 0.000 0.851 108 R HN 0.385 nan 8.270 nan 0.000 0.434 109 W N 0.514 121.809 121.300 -0.007 0.000 2.335 109 W HA -0.229 4.380 4.660 -0.085 0.000 0.311 109 W C 1.843 178.556 176.519 0.323 0.000 1.213 109 W CA 1.777 59.265 57.345 0.238 0.000 1.274 109 W CB -0.342 29.262 29.460 0.240 0.000 1.148 109 W HN -0.072 nan 8.180 nan 0.000 0.498 110 V N 0.987 121.251 119.914 0.584 0.000 2.332 110 V HA -0.318 3.750 4.120 -0.087 0.000 0.248 110 V C 2.179 178.439 176.094 0.277 0.000 1.055 110 V CA 1.902 64.493 62.300 0.485 0.000 1.038 110 V CB -1.239 30.916 31.823 0.553 0.000 0.651 110 V HN 0.315 nan 8.190 nan 0.000 0.450 111 L N 0.372 121.785 121.223 0.317 0.000 2.093 111 L HA -0.106 4.182 4.340 -0.087 0.000 0.208 111 L C 2.166 179.054 176.870 0.031 0.000 1.085 111 L CA 1.870 56.838 54.840 0.214 0.000 0.755 111 L CB -0.710 41.540 42.059 0.318 0.000 0.904 111 L HN 0.368 nan 8.230 nan 0.000 0.435 112 E N -1.521 118.649 120.200 -0.049 0.000 2.511 112 E HA -0.050 4.248 4.350 -0.087 0.000 0.196 112 E C 0.351 176.599 176.600 -0.586 0.000 1.066 112 E CA 0.317 56.567 56.400 -0.251 0.000 0.871 112 E CB -0.002 29.562 29.700 -0.227 0.000 0.863 112 E HN 0.647 nan 8.360 nan 0.000 0.520 113 H N -0.728 118.129 119.070 -0.356 0.000 3.007 113 H HA 0.129 4.633 4.556 -0.086 0.000 0.251 113 H C 1.315 176.537 175.328 -0.177 0.000 1.188 113 H CA -0.078 55.731 56.048 -0.399 0.000 1.017 113 H CB 0.526 29.726 29.762 -0.938 0.000 1.805 113 H HN 0.137 nan 8.280 nan 0.000 0.659 114 R N 0.794 121.288 120.500 -0.010 0.000 2.139 114 R HA -0.118 4.170 4.340 -0.087 0.000 0.243 114 R C 0.098 176.431 176.300 0.055 0.000 1.145 114 R CA 1.282 57.416 56.100 0.056 0.000 0.976 114 R CB -0.690 29.637 30.300 0.045 0.000 0.866 114 R HN 0.105 nan 8.270 nan 0.000 0.449 115 N N 0.928 119.638 118.700 0.017 0.000 2.843 115 N HA 0.052 4.740 4.740 -0.087 0.000 0.284 115 N C -0.749 174.781 175.510 0.034 0.000 1.274 115 N CA -0.053 53.010 53.050 0.022 0.000 1.045 115 N CB 0.524 39.010 38.487 -0.002 0.000 1.370 115 N HN 0.279 nan 8.380 nan 0.000 0.525 123 W N 2.432 123.741 121.300 0.015 0.000 2.355 123 W HA -0.061 4.547 4.660 -0.087 0.000 0.309 123 W C 1.979 178.511 176.519 0.022 0.000 1.206 123 W CA 1.828 59.185 57.345 0.021 0.000 1.284 123 W CB 0.040 29.519 29.460 0.032 0.000 1.145 123 W HN 0.408 nan 8.180 nan 0.000 0.502 124 L N 1.770 123.081 121.223 0.147 0.000 2.043 124 L HA -0.169 4.119 4.340 -0.087 0.000 0.212 124 L C 2.498 179.237 176.870 -0.218 0.000 1.075 124 L CA 2.705 57.514 54.840 -0.052 0.000 0.752 124 L CB -1.479 40.674 42.059 0.157 0.000 0.891 124 L HN 0.106 nan 8.230 nan 0.000 0.432 125 A N -0.965 121.774 122.820 -0.136 0.000 2.032 125 A HA -0.127 4.141 4.320 -0.087 0.000 0.221 125 A C 2.141 179.609 177.584 -0.193 0.000 1.165 125 A CA 1.642 53.595 52.037 -0.139 0.000 0.645 125 A CB -1.268 17.677 19.000 -0.092 0.000 0.807 125 A HN 0.548 nan 8.150 nan 0.000 0.453 126 G N -1.711 106.915 108.800 -0.291 0.000 3.088 126 G HA2 0.455 4.362 3.960 -0.087 0.000 0.217 126 G HA3 0.455 4.362 3.960 -0.087 0.000 0.217 126 G C 0.481 175.149 174.900 -0.387 0.000 1.159 126 G CA 0.634 45.558 45.100 -0.294 0.000 0.760 126 G HN 0.763 nan 8.290 nan 0.000 0.550 127 A N 0.026 122.526 122.820 -0.534 0.000 2.293 127 A HA 0.696 4.964 4.320 -0.087 0.000 0.302 127 A C 0.137 177.527 177.584 -0.322 0.000 1.119 127 A CA -0.174 51.537 52.037 -0.544 0.000 0.823 127 A CB 0.723 19.206 19.000 -0.862 0.000 1.097 127 A HN 0.074 nan 8.150 nan 0.000 0.491 128 T N 1.270 115.693 114.554 -0.218 0.000 2.799 128 T HA 0.499 4.797 4.350 -0.087 0.000 0.286 128 T C -0.440 174.175 174.700 -0.142 0.000 0.973 128 T CA -0.213 61.784 62.100 -0.172 0.000 1.035 128 T CB 1.015 69.816 68.868 -0.112 0.000 0.932 128 T HN 0.403 nan 8.240 nan 0.000 0.469 129 V N 4.514 124.305 119.914 -0.206 0.000 2.448 129 V HA 0.724 4.792 4.120 -0.087 0.000 0.295 129 V C 0.203 176.253 176.094 -0.074 0.000 1.025 129 V CA -0.526 61.686 62.300 -0.147 0.000 0.859 129 V CB 1.484 33.131 31.823 -0.293 0.000 0.988 129 V HN 1.187 nan 8.190 nan 0.000 0.431 130 T N 0.489 115.001 114.554 -0.071 0.000 2.671 130 T HA 0.498 4.796 4.350 -0.087 0.000 0.300 130 T C -1.219 173.316 174.700 -0.275 0.000 1.238 130 T CA -0.909 61.094 62.100 -0.161 0.000 1.020 130 T CB 1.041 69.885 68.868 -0.040 0.000 1.503 130 T HN 0.398 nan 8.240 nan 0.000 0.497 131 W N 1.397 122.517 121.300 -0.300 0.000 2.315 131 W HA 0.539 5.147 4.660 -0.087 0.000 0.316 131 W C 1.967 178.363 176.519 -0.205 0.000 1.211 131 W CA -0.994 56.173 57.345 -0.296 0.000 1.201 131 W CB 0.860 29.977 29.460 -0.572 0.000 1.184 131 W HN 0.606 nan 8.180 nan 0.000 0.544 132 R N 1.792 122.466 120.500 0.290 0.000 2.140 132 R HA -0.213 4.075 4.340 -0.087 0.000 0.250 132 R C 1.955 178.250 176.300 -0.009 0.000 1.150 132 R CA 2.278 58.451 56.100 0.121 0.000 0.966 132 R CB -1.087 29.371 30.300 0.264 0.000 0.869 132 R HN 0.872 nan 8.270 nan 0.000 0.445 133 G N 0.046 108.874 108.800 0.047 0.000 2.469 133 G HA2 -0.275 3.633 3.960 -0.087 0.000 0.220 133 G HA3 -0.275 3.633 3.960 -0.087 0.000 0.220 133 G C 1.119 176.089 174.900 0.116 0.000 1.136 133 G CA 1.191 46.327 45.100 0.059 0.000 0.759 133 G HN 0.458 nan 8.290 nan 0.000 0.562 134 H N 0.401 119.452 119.070 -0.031 0.000 2.353 134 H HA 0.054 4.558 4.556 -0.087 0.000 0.300 134 H C 2.695 177.847 175.328 -0.294 0.000 1.090 134 H CA 0.872 56.826 56.048 -0.157 0.000 1.327 134 H CB -0.663 29.045 29.762 -0.089 0.000 1.383 134 H HN 0.311 nan 8.280 nan 0.000 0.508 135 L N -0.122 121.020 121.223 -0.135 0.000 2.093 135 L HA -0.142 4.146 4.340 -0.087 0.000 0.208 135 L C 2.380 179.103 176.870 -0.246 0.000 1.085 135 L CA 1.440 56.124 54.840 -0.259 0.000 0.755 135 L CB -0.710 41.131 42.059 -0.363 0.000 0.904 135 L HN 0.237 nan 8.230 nan 0.000 0.435 136 T N -0.103 114.341 114.554 -0.184 0.000 2.665 136 T HA -0.233 4.065 4.350 -0.087 0.000 0.268 136 T C 1.857 176.465 174.700 -0.154 0.000 1.035 136 T CA 1.484 63.497 62.100 -0.144 0.000 1.151 136 T CB -0.170 68.648 68.868 -0.084 0.000 0.862 136 T HN 0.343 nan 8.240 nan 0.000 0.438 137 K N 0.695 120.966 120.400 -0.216 0.000 2.148 137 K HA 0.077 4.345 4.320 -0.087 0.000 0.204 137 K C 2.305 178.665 176.600 -0.400 0.000 1.050 137 K CA 0.792 56.903 56.287 -0.292 0.000 0.942 137 K CB -0.357 31.892 32.500 -0.419 0.000 0.724 137 K HN 0.327 nan 8.250 nan 0.000 0.446 138 L N 0.522 121.456 121.223 -0.482 0.000 1.994 138 L HA -0.210 4.078 4.340 -0.087 0.000 0.208 138 L C 2.271 179.126 176.870 -0.025 0.000 1.071 138 L CA 0.858 55.507 54.840 -0.318 0.000 0.745 138 L CB -0.528 41.249 42.059 -0.469 0.000 0.892 138 L HN 0.072 nan 8.230 nan 0.000 0.431 139 L N -0.110 121.064 121.223 -0.082 0.000 2.081 139 L HA -0.219 4.069 4.340 -0.087 0.000 0.212 139 L C 2.676 179.566 176.870 0.033 0.000 1.080 139 L CA 2.392 57.236 54.840 0.006 0.000 0.754 139 L CB -0.993 41.052 42.059 -0.022 0.000 0.893 139 L HN 0.480 nan 8.230 nan 0.000 0.433 140 T N -6.848 107.689 114.554 -0.027 0.000 3.081 140 T HA -0.014 4.284 4.350 -0.087 0.000 0.250 140 T C 1.712 176.367 174.700 -0.076 0.000 1.100 140 T CA 0.697 62.803 62.100 0.009 0.000 1.038 140 T CB -0.339 68.530 68.868 0.003 0.000 0.962 140 T HN 0.152 nan 8.240 nan 0.000 0.516 141 T N 3.390 117.778 114.554 -0.277 0.000 2.624 141 T HA -0.065 4.233 4.350 -0.087 0.000 0.268 141 T C -0.630 173.654 174.700 -0.694 0.000 1.041 141 T CA 1.802 63.479 62.100 -0.706 0.000 1.159 141 T CB -1.427 66.850 68.868 -0.985 0.000 0.863 141 T HN 0.409 nan 8.240 nan 0.000 0.434 142 P HA -0.042 nan 4.420 nan 0.000 0.223 142 P C 0.294 177.285 177.300 -0.516 0.000 1.144 142 P CA 1.107 63.827 63.100 -0.633 0.000 0.783 142 P CB -0.137 31.132 31.700 -0.718 0.000 0.771 143 Y N -2.099 118.172 120.300 -0.050 0.000 2.500 143 Y HA 0.258 4.758 4.550 -0.083 0.000 0.246 143 Y C 0.882 176.842 175.900 0.101 0.000 1.146 143 Y CA -0.615 57.517 58.100 0.052 0.000 1.230 143 Y CB -0.105 38.395 38.460 0.067 0.000 1.214 143 Y HN -0.171 nan 8.280 nan 0.000 0.526 144 E N 1.639 121.972 120.200 0.222 0.000 2.257 144 E HA 0.161 4.459 4.350 -0.087 0.000 0.278 144 E C 0.605 177.391 176.600 0.311 0.000 1.049 144 E CA 0.133 56.699 56.400 0.277 0.000 0.876 144 E CB 0.597 30.487 29.700 0.316 0.000 1.035 144 E HN 0.326 nan 8.360 nan 0.000 0.419 145 R N 2.957 123.565 120.500 0.180 0.000 2.282 145 R HA 0.148 4.436 4.340 -0.087 0.000 0.195 145 R C 1.180 177.498 176.300 0.030 0.000 0.909 145 R CA 0.454 56.610 56.100 0.093 0.000 1.039 145 R CB 0.490 30.820 30.300 0.049 0.000 1.015 145 R HN 0.559 nan 8.270 nan 0.000 0.513 146 Q N 0.069 119.899 119.800 0.051 0.000 2.586 146 Q HA 0.110 4.398 4.340 -0.087 0.000 0.243 146 Q C -0.084 175.930 176.000 0.023 0.000 0.846 146 Q CA 0.082 55.891 55.803 0.010 0.000 0.959 146 Q CB 0.597 29.340 28.738 0.008 0.000 1.227 146 Q HN 0.006 nan 8.270 nan 0.000 0.611 147 E N 1.790 122.056 120.200 0.111 0.000 2.052 147 E HA 0.282 4.580 4.350 -0.087 0.000 0.283 147 E C -0.331 176.409 176.600 0.234 0.000 1.071 147 E CA -0.048 56.444 56.400 0.154 0.000 0.851 147 E CB 0.885 30.699 29.700 0.190 0.000 1.066 147 E HN 0.277 nan 8.360 nan 0.000 0.396 148 G N 3.661 112.499 108.800 0.063 0.000 2.634 148 G HA2 0.358 4.266 3.960 -0.087 0.000 0.255 148 G HA3 0.358 4.266 3.960 -0.087 0.000 0.255 148 G C -0.718 174.316 174.900 0.223 0.000 1.205 148 G CA -0.541 44.554 45.100 -0.008 0.000 0.884 148 G HN 0.565 nan 8.290 nan 0.000 0.549 149 W N -1.535 119.931 121.300 0.276 0.000 3.042 149 W HA 0.669 5.277 4.660 -0.088 0.000 0.342 149 W C -1.312 175.308 176.519 0.168 0.000 1.240 149 W CA -1.005 56.445 57.345 0.175 0.000 1.166 149 W CB 1.258 30.792 29.460 0.123 0.000 1.469 149 W HN 0.413 nan 8.180 nan 0.000 0.579 150 Q N 1.693 121.838 119.800 0.575 0.000 2.274 150 Q HA 0.501 4.789 4.340 -0.087 0.000 0.268 150 Q C -1.188 175.042 176.000 0.383 0.000 1.015 150 Q CA -0.759 55.328 55.803 0.474 0.000 0.775 150 Q CB 3.224 32.125 28.738 0.272 0.000 1.256 150 Q HN 0.370 nan 8.270 nan 0.000 0.442 151 L N 1.973 123.478 121.223 0.469 0.000 2.305 151 L HA 0.718 5.006 4.340 -0.087 0.000 0.284 151 L C -0.211 176.883 176.870 0.374 0.000 1.013 151 L CA -0.803 54.200 54.840 0.273 0.000 0.819 151 L CB 1.566 43.730 42.059 0.175 0.000 1.227 151 L HN 0.620 nan 8.230 nan 0.000 0.417 152 A N 3.274 126.217 122.820 0.205 0.000 2.354 152 A HA 0.795 5.063 4.320 -0.087 0.000 0.269 152 A C -0.091 177.724 177.584 0.385 0.000 1.109 152 A CA -0.205 52.000 52.037 0.280 0.000 0.800 152 A CB 0.818 19.964 19.000 0.243 0.000 1.045 152 A HN 0.767 nan 8.150 nan 0.000 0.489 153 A N 1.989 125.146 122.820 0.562 0.000 2.381 153 A HA 0.707 4.975 4.320 -0.087 0.000 0.299 153 A C -0.300 177.603 177.584 0.531 0.000 1.049 153 A CA -0.361 52.027 52.037 0.586 0.000 0.715 153 A CB 1.192 20.552 19.000 0.599 0.000 1.222 153 A HN 0.914 nan 8.150 nan 0.000 0.428 154 S N 1.023 117.037 115.700 0.523 0.000 2.521 154 S HA 0.607 5.025 4.470 -0.087 0.000 0.295 154 S C -0.216 174.585 174.600 0.335 0.000 1.098 154 S CA -0.661 57.706 58.200 0.277 0.000 0.999 154 S CB 1.658 64.812 63.200 -0.077 0.000 1.034 154 S HN 0.788 nan 8.310 nan 0.000 0.483 155 R N 1.887 122.543 120.500 0.259 0.000 2.312 155 R HA 0.598 4.886 4.340 -0.087 0.000 0.311 155 R C -1.728 174.775 176.300 0.337 0.000 1.004 155 R CA -0.401 55.857 56.100 0.263 0.000 0.902 155 R CB 0.582 30.966 30.300 0.140 0.000 1.073 155 R HN 0.575 nan 8.270 nan 0.000 0.457 156 F N 4.098 124.177 119.950 0.216 0.000 2.653 156 F HA 0.195 4.669 4.527 -0.087 0.000 0.327 156 F C -0.923 174.978 175.800 0.169 0.000 1.195 156 F CA -0.402 57.693 58.000 0.158 0.000 0.993 156 F CB 1.412 40.475 39.000 0.106 0.000 1.259 156 F HN 0.803 nan 8.300 nan 0.000 0.478 157 Q N 4.854 124.352 119.800 -0.503 0.000 2.453 157 Q HA -0.196 4.092 4.340 -0.087 0.000 0.330 157 Q C 1.150 177.046 176.000 -0.172 0.000 1.417 157 Q CA 1.119 56.674 55.803 -0.413 0.000 0.902 157 Q CB -1.518 26.861 28.738 -0.598 0.000 1.154 157 Q HN 1.550 nan 8.270 nan 0.000 0.395 158 G N -1.422 107.321 108.800 -0.094 0.000 2.779 158 G HA2 -0.413 3.495 3.960 -0.087 0.000 0.230 158 G HA3 -0.413 3.495 3.960 -0.087 0.000 0.230 158 G C 0.421 175.285 174.900 -0.059 0.000 1.243 158 G CA 0.466 45.524 45.100 -0.069 0.000 0.769 158 G HN 0.532 nan 8.290 nan 0.000 0.516 159 T N 1.983 116.499 114.554 -0.063 0.000 2.934 159 T HA 0.380 4.678 4.350 -0.087 0.000 0.306 159 T C 0.099 174.747 174.700 -0.087 0.000 1.042 159 T CA 0.611 62.627 62.100 -0.141 0.000 1.145 159 T CB 1.727 70.484 68.868 -0.184 0.000 0.982 159 T HN 0.766 nan 8.240 nan 0.000 0.544 160 L N 4.083 125.197 121.223 -0.182 0.000 2.307 160 L HA 0.514 4.802 4.340 -0.087 0.000 0.284 160 L C -1.456 175.331 176.870 -0.138 0.000 1.023 160 L CA -0.604 54.209 54.840 -0.045 0.000 0.810 160 L CB 0.605 42.638 42.059 -0.043 0.000 1.231 160 L HN 0.565 nan 8.230 nan 0.000 0.423 161 Y N 5.380 125.794 120.300 0.191 0.000 2.335 161 Y HA 0.626 5.124 4.550 -0.087 0.000 0.338 161 Y C -0.531 175.539 175.900 0.285 0.000 0.977 161 Y CA -0.589 57.656 58.100 0.241 0.000 1.114 161 Y CB 1.487 40.165 38.460 0.363 0.000 1.182 161 Y HN 0.396 nan 8.280 nan 0.000 0.463 162 L N 2.583 123.959 121.223 0.254 0.000 2.346 162 L HA 0.749 5.037 4.340 -0.087 0.000 0.274 162 L C -0.231 176.654 176.870 0.025 0.000 1.007 162 L CA -0.763 54.169 54.840 0.154 0.000 0.818 162 L CB 2.045 44.187 42.059 0.139 0.000 1.284 162 L HN 0.540 nan 8.230 nan 0.000 0.424 163 S N 1.334 116.905 115.700 -0.215 0.000 2.720 163 S HA 0.183 4.601 4.470 -0.087 0.000 0.278 163 S C -0.800 173.642 174.600 -0.264 0.000 1.172 163 S CA -0.694 57.347 58.200 -0.266 0.000 1.019 163 S CB 1.270 63.904 63.200 -0.942 0.000 1.049 163 S HN 0.694 nan 8.310 nan 0.000 0.483 164 E N 3.288 123.243 120.200 -0.409 0.000 2.452 164 E HA 0.263 4.561 4.350 -0.087 0.000 0.261 164 E C -0.892 175.660 176.600 -0.079 0.000 0.987 164 E CA -0.075 56.110 56.400 -0.358 0.000 0.926 164 E CB 0.588 29.931 29.700 -0.594 0.000 0.934 164 E HN 0.422 nan 8.360 nan 0.000 0.452 165 V N 4.995 124.928 119.914 0.031 0.000 2.398 165 V HA 0.116 4.184 4.120 -0.087 0.000 0.286 165 V C 0.074 176.232 176.094 0.107 0.000 1.026 165 V CA -0.605 61.756 62.300 0.102 0.000 0.868 165 V CB 1.398 33.353 31.823 0.221 0.000 0.982 165 V HN 0.772 nan 8.190 nan 0.000 0.443 166 E N 3.516 123.765 120.200 0.082 0.000 2.351 166 E HA 0.116 4.414 4.350 -0.087 0.000 0.266 166 E C 0.373 177.027 176.600 0.090 0.000 1.031 166 E CA -0.415 56.034 56.400 0.081 0.000 0.911 166 E CB 0.707 30.443 29.700 0.059 0.000 0.986 166 E HN 0.868 nan 8.360 nan 0.000 0.446 167 T N 2.584 117.198 114.554 0.099 0.000 2.903 167 T HA 0.083 4.381 4.350 -0.087 0.000 0.314 167 T C -1.752 172.984 174.700 0.060 0.000 1.078 167 T CA -1.367 60.785 62.100 0.086 0.000 1.114 167 T CB 0.946 69.860 68.868 0.076 0.000 0.987 167 T HN 0.335 nan 8.240 nan 0.000 0.548 168 P HA -0.118 nan 4.420 nan 0.000 0.216 168 P C 1.708 179.025 177.300 0.028 0.000 1.153 168 P CA 1.678 64.799 63.100 0.035 0.000 0.858 168 P CB -0.299 31.421 31.700 0.032 0.000 0.789 169 A N -0.132 122.702 122.820 0.024 0.000 1.877 169 A HA -0.123 4.145 4.320 -0.087 0.000 0.216 169 A C 2.341 179.941 177.584 0.027 0.000 1.186 169 A CA 2.198 54.246 52.037 0.018 0.000 0.620 169 A CB -1.594 17.410 19.000 0.006 0.000 0.822 169 A HN 0.206 nan 8.150 nan 0.000 0.443 170 A N -0.354 122.490 122.820 0.040 0.000 1.930 170 A HA -0.143 4.125 4.320 -0.087 0.000 0.217 170 A C 2.248 179.859 177.584 0.044 0.000 1.175 170 A CA 1.686 53.752 52.037 0.049 0.000 0.627 170 A CB -0.507 18.532 19.000 0.066 0.000 0.815 170 A HN 0.581 nan 8.150 nan 0.000 0.443 171 R N -0.184 120.340 120.500 0.040 0.000 2.083 171 R HA -0.127 4.161 4.340 -0.087 0.000 0.237 171 R C 2.283 178.601 176.300 0.030 0.000 1.137 171 R CA 1.612 57.733 56.100 0.034 0.000 0.951 171 R CB -0.493 29.824 30.300 0.028 0.000 0.851 171 R HN 0.401 nan 8.270 nan 0.000 0.434 172 A N 0.818 123.654 122.820 0.026 0.000 1.908 172 A HA -0.246 4.022 4.320 -0.087 0.000 0.218 172 A C 2.108 179.707 177.584 0.025 0.000 1.181 172 A CA 1.706 53.756 52.037 0.022 0.000 0.627 172 A CB -0.593 18.418 19.000 0.017 0.000 0.818 172 A HN 0.554 nan 8.150 nan 0.000 0.445 173 Q N -1.336 118.482 119.800 0.028 0.000 2.119 173 Q HA -0.165 4.123 4.340 -0.087 0.000 0.201 173 Q C 2.387 178.410 176.000 0.039 0.000 0.972 173 Q CA 1.521 57.343 55.803 0.032 0.000 0.847 173 Q CB -0.135 28.624 28.738 0.034 0.000 0.903 173 Q HN 0.708 nan 8.270 nan 0.000 0.433 174 R N 0.501 121.026 120.500 0.042 0.000 2.075 174 R HA -0.103 4.185 4.340 -0.087 0.000 0.232 174 R C 1.979 178.305 176.300 0.044 0.000 1.126 174 R CA 0.994 57.123 56.100 0.048 0.000 0.963 174 R CB -0.105 30.225 30.300 0.049 0.000 0.858 174 R HN 0.230 nan 8.270 nan 0.000 0.435 175 L N 0.003 121.247 121.223 0.035 0.000 2.376 175 L HA 0.005 4.293 4.340 -0.087 0.000 0.219 175 L C 1.815 178.704 176.870 0.031 0.000 1.133 175 L CA 0.810 55.668 54.840 0.030 0.000 0.816 175 L CB -0.075 41.998 42.059 0.023 0.000 0.933 175 L HN 0.269 nan 8.230 nan 0.000 0.449 176 A N -0.809 122.030 122.820 0.032 0.000 2.465 176 A HA 0.147 4.415 4.320 -0.087 0.000 0.255 176 A C 0.682 178.288 177.584 0.038 0.000 1.274 176 A CA -0.417 51.638 52.037 0.031 0.000 0.920 176 A CB -0.109 18.907 19.000 0.025 0.000 1.033 176 A HN 0.119 nan 8.150 nan 0.000 0.516 177 R N 1.607 122.135 120.500 0.047 0.000 2.488 177 R HA 0.114 4.402 4.340 -0.087 0.000 0.317 177 R C -2.438 173.897 176.300 0.059 0.000 0.941 177 R CA -0.757 55.377 56.100 0.057 0.000 1.076 177 R CB -0.000 30.344 30.300 0.074 0.000 0.917 177 R HN 0.254 nan 8.270 nan 0.000 0.407 178 P HA 0.120 nan 4.420 nan 0.000 0.275 178 P C -2.027 175.311 177.300 0.063 0.000 1.228 178 P CA -1.436 61.694 63.100 0.049 0.000 0.786 178 P CB 0.451 32.173 31.700 0.036 0.000 0.927 179 P HA -0.207 nan 4.420 nan 0.000 0.217 179 P C 1.312 178.657 177.300 0.075 0.000 1.158 179 P CA 1.332 64.489 63.100 0.095 0.000 0.887 179 P CB -0.139 31.611 31.700 0.084 0.000 0.792 180 L N -2.452 118.793 121.223 0.037 0.000 2.291 180 L HA -0.069 4.219 4.340 -0.087 0.000 0.214 180 L C 2.213 179.076 176.870 -0.012 0.000 1.120 180 L CA 1.334 56.172 54.840 -0.003 0.000 0.799 180 L CB -1.310 40.748 42.059 -0.002 0.000 0.925 180 L HN -0.049 nan 8.230 nan 0.000 0.446 181 L N -1.186 120.049 121.223 0.021 0.000 2.270 181 L HA -0.032 4.256 4.340 -0.087 0.000 0.210 181 L C 2.651 179.553 176.870 0.053 0.000 1.104 181 L CA 1.088 55.946 54.840 0.031 0.000 0.804 181 L CB -0.377 41.708 42.059 0.044 0.000 0.937 181 L HN 0.160 nan 8.230 nan 0.000 0.450 182 R N -0.432 120.118 120.500 0.084 0.000 2.075 182 R HA -0.196 4.092 4.340 -0.087 0.000 0.232 182 R C 2.194 178.541 176.300 0.079 0.000 1.126 182 R CA 1.675 57.872 56.100 0.162 0.000 0.963 182 R CB -0.130 30.314 30.300 0.239 0.000 0.858 182 R HN 0.446 nan 8.270 nan 0.000 0.435 183 E N 0.391 120.491 120.200 -0.166 0.000 2.110 183 E HA -0.199 4.099 4.350 -0.087 0.000 0.193 183 E C 2.045 178.464 176.600 -0.300 0.000 0.988 183 E CA 0.871 56.858 56.400 -0.688 0.000 0.804 183 E CB -0.042 29.164 29.700 -0.823 0.000 0.745 183 E HN 0.367 nan 8.360 nan 0.000 0.458 184 L N 0.223 121.369 121.223 -0.128 0.000 2.083 184 L HA -0.169 4.119 4.340 -0.087 0.000 0.209 184 L C 2.513 179.379 176.870 -0.006 0.000 1.083 184 L CA 1.011 55.818 54.840 -0.055 0.000 0.752 184 L CB -0.080 41.964 42.059 -0.024 0.000 0.899 184 L HN 0.312 nan 8.230 nan 0.000 0.433 185 M N -2.147 117.483 119.600 0.050 0.000 2.117 185 M HA -0.272 4.156 4.480 -0.087 0.000 0.262 185 M C 2.244 178.650 176.300 0.176 0.000 1.065 185 M CA 1.865 57.243 55.300 0.131 0.000 1.114 185 M CB -0.512 32.231 32.600 0.239 0.000 1.361 185 M HN 0.267 nan 8.290 nan 0.000 0.408 186 Y N 1.043 121.298 120.300 -0.075 0.000 2.128 186 Y HA -0.285 4.213 4.550 -0.087 0.000 0.284 186 Y C 2.172 178.018 175.900 -0.090 0.000 1.154 186 Y CA 1.989 59.930 58.100 -0.264 0.000 1.149 186 Y CB -0.279 37.781 38.460 -0.666 0.000 0.976 186 Y HN 0.106 nan 8.280 nan 0.000 0.505 187 M N -0.103 119.476 119.600 -0.035 0.000 2.149 187 M HA -0.204 4.224 4.480 -0.087 0.000 0.261 187 M C 2.401 178.663 176.300 -0.063 0.000 1.064 187 M CA 1.705 56.975 55.300 -0.050 0.000 1.102 187 M CB -0.853 31.744 32.600 -0.004 0.000 1.369 187 M HN 0.517 nan 8.290 nan 0.000 0.408 188 G N -0.676 108.071 108.800 -0.089 0.000 2.459 188 G HA2 -0.232 3.676 3.960 -0.087 0.000 0.217 188 G HA3 -0.232 3.676 3.960 -0.087 0.000 0.217 188 G C 1.136 175.932 174.900 -0.174 0.000 1.183 188 G CA 0.838 45.848 45.100 -0.149 0.000 0.776 188 G HN 0.431 nan 8.290 nan 0.000 0.552 189 Y N 0.556 120.787 120.300 -0.115 0.000 2.314 189 Y HA 0.013 4.512 4.550 -0.084 0.000 0.293 189 Y C 2.730 178.492 175.900 -0.231 0.000 1.129 189 Y CA 1.325 59.335 58.100 -0.151 0.000 1.201 189 Y CB 0.024 38.399 38.460 -0.142 0.000 0.999 189 Y HN 0.126 nan 8.280 nan 0.000 0.541 190 K N 0.577 120.844 120.400 -0.223 0.000 2.097 190 K HA -0.198 4.070 4.320 -0.087 0.000 0.206 190 K C 1.805 178.417 176.600 0.020 0.000 1.049 190 K CA 1.304 57.438 56.287 -0.254 0.000 0.933 190 K CB -0.854 31.420 32.500 -0.376 0.000 0.717 190 K HN 0.256 nan 8.250 nan 0.000 0.442 191 F N 1.877 121.809 119.950 -0.029 0.000 2.161 191 F HA -0.138 4.339 4.527 -0.084 0.000 0.300 191 F C 1.524 177.305 175.800 -0.032 0.000 1.089 191 F CA 1.802 59.824 58.000 0.037 0.000 1.282 191 F CB -0.208 38.786 39.000 -0.011 0.000 1.010 191 F HN 0.175 nan 8.300 nan 0.000 0.485 192 E N -0.399 119.647 120.200 -0.257 0.000 2.153 192 E HA -0.285 4.013 4.350 -0.087 0.000 0.194 192 E C 2.149 178.548 176.600 -0.335 0.000 0.988 192 E CA 1.178 57.370 56.400 -0.347 0.000 0.811 192 E CB -0.314 29.292 29.700 -0.156 0.000 0.746 192 E HN 0.597 nan 8.360 nan 0.000 0.466 193 Q N -0.206 119.415 119.800 -0.299 0.000 2.167 193 Q HA -0.154 4.134 4.340 -0.087 0.000 0.202 193 Q C 1.340 177.065 176.000 -0.459 0.000 0.970 193 Q CA 1.094 56.690 55.803 -0.344 0.000 0.855 193 Q CB 0.055 28.576 28.738 -0.361 0.000 0.911 193 Q HN 0.395 nan 8.270 nan 0.000 0.438 194 Y N -1.248 118.740 120.300 -0.520 0.000 2.439 194 Y HA -0.054 4.446 4.550 -0.083 0.000 0.292 194 Y C 1.763 177.233 175.900 -0.717 0.000 1.130 194 Y CA 0.516 58.154 58.100 -0.769 0.000 1.254 194 Y CB 0.409 37.960 38.460 -1.516 0.000 1.000 194 Y HN 0.192 nan 8.280 nan 0.000 0.554 195 M N -1.958 117.344 119.600 -0.496 0.000 2.382 195 M HA 0.123 4.551 4.480 -0.087 0.000 0.247 195 M C -0.269 175.892 176.300 -0.231 0.000 1.104 195 M CA 0.253 55.325 55.300 -0.379 0.000 1.030 195 M CB -0.287 32.009 32.600 -0.506 0.000 1.424 195 M HN 0.034 nan 8.290 nan 0.000 0.486 196 C N 1.316 120.487 119.300 -0.215 0.000 2.456 196 C HA 0.856 5.264 4.460 -0.087 0.000 0.325 196 C C 0.460 175.391 174.990 -0.099 0.000 1.217 196 C CA -1.106 57.834 59.018 -0.130 0.000 1.687 196 C CB 1.477 29.131 27.740 -0.143 0.000 2.270 196 C HN 0.495 nan 8.230 nan 0.000 0.499 197 A N 1.743 124.548 122.820 -0.025 0.000 2.356 197 A HA 0.577 4.845 4.320 -0.087 0.000 0.323 197 A C 0.449 178.072 177.584 0.064 0.000 1.119 197 A CA -0.232 51.805 52.037 -0.001 0.000 0.790 197 A CB 0.599 19.602 19.000 0.004 0.000 1.273 197 A HN 0.845 nan 8.150 nan 0.000 0.452 198 D N 0.277 120.696 120.400 0.032 0.000 2.264 198 D HA 0.020 4.608 4.640 -0.087 0.000 0.208 198 D C 0.219 176.601 176.300 0.137 0.000 0.966 198 D CA 1.588 55.623 54.000 0.059 0.000 0.864 198 D CB 0.192 40.994 40.800 0.003 0.000 0.933 198 D HN 0.491 nan 8.370 nan 0.000 0.499 199 K N -0.478 119.957 120.400 0.058 0.000 2.435 199 K HA 0.394 4.662 4.320 -0.087 0.000 0.251 199 K C -2.732 173.694 176.600 -0.291 0.000 0.954 199 K CA -2.150 54.066 56.287 -0.119 0.000 0.820 199 K CB 2.644 35.075 32.500 -0.115 0.000 1.292 199 K HN -0.301 nan 8.250 nan 0.000 0.436 200 P HA -0.018 nan 4.420 nan 0.000 0.262 200 P C 0.253 177.413 177.300 -0.234 0.000 1.199 200 P CA 0.961 63.715 63.100 -0.576 0.000 0.763 200 P CB 0.392 31.714 31.700 -0.631 0.000 0.790 201 G N 2.419 111.147 108.800 -0.121 0.000 2.153 201 G HA2 -0.171 3.737 3.960 -0.087 0.000 0.252 201 G HA3 -0.171 3.737 3.960 -0.087 0.000 0.252 201 G C 0.628 175.490 174.900 -0.063 0.000 0.994 201 G CA -0.113 44.944 45.100 -0.072 0.000 0.698 201 G HN 0.851 nan 8.290 nan 0.000 0.521 202 G N -0.834 107.928 108.800 -0.063 0.000 2.525 202 G HA2 0.609 4.517 3.960 -0.087 0.000 0.287 202 G HA3 0.609 4.517 3.960 -0.087 0.000 0.287 202 G C 0.038 174.915 174.900 -0.037 0.000 1.350 202 G CA 0.451 45.522 45.100 -0.048 0.000 1.039 202 G HN 0.783 nan 8.290 nan 0.000 0.513 203 S N 0.839 116.519 115.700 -0.034 0.000 2.472 203 S HA 0.553 4.971 4.470 -0.087 0.000 0.303 203 S C -2.489 172.082 174.600 -0.047 0.000 1.099 203 S CA -0.675 57.505 58.200 -0.034 0.000 1.077 203 S CB 1.897 65.084 63.200 -0.021 0.000 1.031 203 S HN 0.359 nan 8.310 nan 0.000 0.487 204 P HA 0.199 nan 4.420 nan 0.000 0.268 204 P C -0.967 176.271 177.300 -0.104 0.000 1.204 204 P CA -0.153 62.883 63.100 -0.105 0.000 0.768 204 P CB 0.350 31.965 31.700 -0.142 0.000 0.842 205 D N 3.532 123.854 120.400 -0.130 0.000 2.458 205 D HA 0.166 4.754 4.640 -0.087 0.000 0.258 205 D C -1.796 174.392 176.300 -0.186 0.000 1.134 205 D CA -2.228 51.702 54.000 -0.118 0.000 0.915 205 D CB 0.547 41.298 40.800 -0.081 0.000 1.028 205 D HN 0.156 nan 8.370 nan 0.000 0.508 206 P HA 0.023 nan 4.420 nan 0.000 0.256 206 P C 0.530 177.692 177.300 -0.230 0.000 1.335 206 P CA 0.238 63.076 63.100 -0.437 0.000 0.808 206 P CB 0.006 31.270 31.700 -0.727 0.000 1.305 207 S N -2.535 113.093 115.700 -0.120 0.000 2.559 207 S HA 0.315 4.733 4.470 -0.087 0.000 0.226 207 S C 1.135 175.715 174.600 -0.034 0.000 1.000 207 S CA -0.214 57.957 58.200 -0.049 0.000 0.948 207 S CB -0.282 62.907 63.200 -0.018 0.000 0.870 207 S HN 0.144 nan 8.310 nan 0.000 0.497 208 G N 1.021 109.787 108.800 -0.056 0.000 2.621 208 G HA2 0.414 4.322 3.960 -0.087 0.000 0.271 208 G HA3 0.414 4.322 3.960 -0.087 0.000 0.271 208 G C -0.383 174.510 174.900 -0.011 0.000 1.236 208 G CA -0.565 44.514 45.100 -0.035 0.000 0.958 208 G HN 0.301 nan 8.290 nan 0.000 0.512 209 E N -0.909 119.294 120.200 0.006 0.000 2.373 209 E HA 0.153 4.451 4.350 -0.087 0.000 0.267 209 E C -0.145 176.478 176.600 0.039 0.000 1.032 209 E CA -0.281 56.145 56.400 0.043 0.000 0.889 209 E CB 2.059 31.780 29.700 0.034 0.000 0.984 209 E HN 0.219 nan 8.360 nan 0.000 0.425 210 V N 4.166 124.146 119.914 0.109 0.000 2.364 210 V HA 0.280 4.348 4.120 -0.087 0.000 0.272 210 V C -0.547 175.631 176.094 0.140 0.000 1.036 210 V CA -0.556 61.796 62.300 0.086 0.000 0.880 210 V CB 0.964 32.796 31.823 0.014 0.000 0.991 210 V HN 0.481 nan 8.190 nan 0.000 0.460 211 N N 4.177 122.891 118.700 0.023 0.000 2.531 211 N HA 0.265 4.953 4.740 -0.087 0.000 0.268 211 N C 0.695 176.144 175.510 -0.101 0.000 1.023 211 N CA 0.229 53.265 53.050 -0.023 0.000 0.896 211 N CB 2.053 40.525 38.487 -0.026 0.000 1.233 211 N HN 0.851 nan 8.380 nan 0.000 0.512 212 T N 0.174 114.629 114.554 -0.166 0.000 3.194 212 T HA 0.073 4.371 4.350 -0.087 0.000 0.251 212 T C 0.929 175.520 174.700 -0.183 0.000 1.132 212 T CA 0.372 62.285 62.100 -0.313 0.000 1.028 212 T CB -0.258 68.307 68.868 -0.506 0.000 0.976 212 T HN 0.350 nan 8.240 nan 0.000 0.535 213 N N 0.791 119.425 118.700 -0.109 0.000 2.331 213 N HA 0.071 4.759 4.740 -0.087 0.000 0.180 213 N C 0.029 175.512 175.510 -0.045 0.000 1.019 213 N CA 0.222 53.238 53.050 -0.057 0.000 0.881 213 N CB -0.027 38.442 38.487 -0.031 0.000 0.972 213 N HN 0.266 nan 8.380 nan 0.000 0.435 214 V N 1.230 121.110 119.914 -0.056 0.000 2.439 214 V HA 0.508 4.576 4.120 -0.087 0.000 0.271 214 V C 0.089 176.156 176.094 -0.046 0.000 1.040 214 V CA -0.354 61.922 62.300 -0.039 0.000 1.002 214 V CB 0.225 32.024 31.823 -0.040 0.000 1.000 214 V HN 0.204 nan 8.190 nan 0.000 0.477 215 A N 5.225 128.024 122.820 -0.035 0.000 2.515 215 A HA 0.760 5.028 4.320 -0.087 0.000 0.298 215 A C -1.656 175.900 177.584 -0.048 0.000 1.059 215 A CA -0.595 51.411 52.037 -0.051 0.000 0.698 215 A CB 1.549 20.502 19.000 -0.078 0.000 1.289 215 A HN 0.736 nan 8.150 nan 0.000 0.404 216 Y N 0.773 120.937 120.300 -0.227 0.000 2.352 216 Y HA 0.601 5.099 4.550 -0.087 0.000 0.339 216 Y C -0.672 174.975 175.900 -0.421 0.000 0.992 216 Y CA -1.162 56.751 58.100 -0.312 0.000 1.100 216 Y CB 1.442 39.721 38.460 -0.301 0.000 1.192 216 Y HN 0.775 nan 8.280 nan 0.000 0.458 217 C N 4.190 122.701 119.300 -1.315 0.000 2.498 217 C HA 0.616 5.024 4.460 -0.087 0.000 0.316 217 C C -0.149 174.018 174.990 -1.371 0.000 1.209 217 C CA -0.935 57.329 59.018 -1.257 0.000 1.518 217 C CB 1.021 27.945 27.740 -1.361 0.000 2.147 217 C HN 0.860 nan 8.230 nan 0.000 0.483 218 S N 1.816 116.967 115.700 -0.915 0.000 2.508 218 S HA 0.682 5.100 4.470 -0.087 0.000 0.284 218 S C -0.659 173.620 174.600 -0.536 0.000 1.192 218 S CA -0.330 57.507 58.200 -0.606 0.000 1.070 218 S CB 0.608 63.629 63.200 -0.298 0.000 1.004 218 S HN 0.564 nan 8.310 nan 0.000 0.493 219 V N 6.312 125.882 119.914 -0.573 0.000 2.370 219 V HA 0.520 4.588 4.120 -0.087 0.000 0.279 219 V C -0.394 175.339 176.094 -0.601 0.000 1.029 219 V CA -0.502 61.367 62.300 -0.718 0.000 0.870 219 V CB 0.791 31.803 31.823 -1.352 0.000 0.984 219 V HN 0.800 nan 8.190 nan 0.000 0.451 220 L N 5.120 125.938 121.223 -0.674 0.000 2.370 220 L HA 0.682 4.970 4.340 -0.087 0.000 0.266 220 L C -0.057 176.505 176.870 -0.514 0.000 1.002 220 L CA -0.485 53.972 54.840 -0.638 0.000 0.818 220 L CB 2.004 43.532 42.059 -0.884 0.000 1.325 220 L HN 0.552 nan 8.230 nan 0.000 0.418 221 R N 1.575 121.901 120.500 -0.290 0.000 2.445 221 R HA 0.791 5.079 4.340 -0.087 0.000 0.308 221 R C -1.093 175.189 176.300 -0.031 0.000 0.961 221 R CA -0.008 56.028 56.100 -0.106 0.000 0.862 221 R CB 1.949 32.111 30.300 -0.230 0.000 1.144 221 R HN 0.739 nan 8.270 nan 0.000 0.447 222 S N 2.167 117.953 115.700 0.143 0.000 2.840 222 S HA 0.627 5.045 4.470 -0.087 0.000 0.307 222 S C -1.642 173.043 174.600 0.141 0.000 1.180 222 S CA -0.870 57.346 58.200 0.026 0.000 0.846 222 S CB 1.466 64.609 63.200 -0.094 0.000 1.233 222 S HN 0.697 nan 8.310 nan 0.000 0.548 223 R N 1.109 121.613 120.500 0.006 0.000 2.515 223 R HA 0.585 4.873 4.340 -0.087 0.000 0.278 223 R C -2.292 174.098 176.300 0.149 0.000 1.107 223 R CA -0.602 55.605 56.100 0.178 0.000 0.945 223 R CB 1.223 31.717 30.300 0.323 0.000 1.219 223 R HN 0.494 nan 8.270 nan 0.000 0.434 224 L N 5.740 127.130 121.223 0.280 0.000 2.276 224 L HA 0.674 4.962 4.340 -0.087 0.000 0.286 224 L C 0.706 177.762 176.870 0.310 0.000 1.024 224 L CA 1.379 56.434 54.840 0.358 0.000 0.826 224 L CB 1.103 43.372 42.059 0.350 0.000 1.211 224 L HN 0.960 nan 8.230 nan 0.000 0.422 225 G N 4.978 113.985 108.800 0.345 0.000 2.565 225 G HA2 -0.432 3.476 3.960 -0.087 0.000 0.295 225 G HA3 -0.432 3.476 3.960 -0.087 0.000 0.295 225 G C 0.505 175.473 174.900 0.113 0.000 1.165 225 G CA 0.662 45.893 45.100 0.219 0.000 0.977 225 G HN 1.265 nan 8.290 nan 0.000 0.546 226 N N -0.204 118.398 118.700 -0.164 0.000 2.273 226 N HA 0.223 4.911 4.740 -0.087 0.000 0.231 226 N C -0.050 175.304 175.510 -0.260 0.000 1.134 226 N CA -0.229 52.701 53.050 -0.200 0.000 0.856 226 N CB 0.153 38.508 38.487 -0.220 0.000 1.068 226 N HN 0.582 nan 8.380 nan 0.000 0.510 227 H N 1.404 120.512 119.070 0.064 0.000 2.690 227 H HA 0.333 4.836 4.556 -0.087 0.000 0.280 227 H C -2.459 172.894 175.328 0.042 0.000 1.138 227 H CA -2.090 53.968 56.048 0.017 0.000 1.241 227 H CB 0.977 30.742 29.762 0.004 0.000 1.394 227 H HN 0.265 nan 8.280 nan 0.000 0.489 228 P HA 0.085 nan 4.420 nan 0.000 0.268 228 P C -0.151 177.185 177.300 0.060 0.000 1.205 228 P CA 0.034 63.187 63.100 0.088 0.000 0.771 228 P CB 0.943 32.520 31.700 -0.205 0.000 0.858 229 L N 3.087 124.463 121.223 0.255 0.000 2.385 229 L HA 0.524 4.812 4.340 -0.087 0.000 0.273 229 L C -0.694 176.438 176.870 0.436 0.000 0.990 229 L CA -0.922 54.084 54.840 0.277 0.000 0.821 229 L CB 1.896 44.151 42.059 0.327 0.000 1.279 229 L HN 0.193 nan 8.230 nan 0.000 0.412 230 L N 5.312 126.729 121.223 0.324 0.000 2.342 230 L HA 0.673 4.961 4.340 -0.087 0.000 0.276 230 L C -1.015 175.972 176.870 0.195 0.000 0.997 230 L CA -0.216 54.788 54.840 0.274 0.000 0.838 230 L CB 1.020 43.271 42.059 0.320 0.000 1.224 230 L HN 0.428 nan 8.230 nan 0.000 0.416 231 F N 2.091 122.017 119.950 -0.042 0.000 2.645 231 F HA 0.925 5.400 4.527 -0.087 0.000 0.310 231 F C -0.803 174.933 175.800 -0.107 0.000 1.102 231 F CA -0.665 57.279 58.000 -0.093 0.000 0.952 231 F CB 1.601 40.569 39.000 -0.053 0.000 1.326 231 F HN 0.445 nan 8.300 nan 0.000 0.456 232 S N 0.414 116.121 115.700 0.011 0.000 2.548 232 S HA 0.947 5.365 4.470 -0.087 0.000 0.286 232 S C -0.795 173.946 174.600 0.236 0.000 1.098 232 S CA -0.355 57.824 58.200 -0.035 0.000 0.930 232 S CB 1.478 64.662 63.200 -0.027 0.000 1.070 232 S HN 1.476 nan 8.310 nan 0.000 0.480 233 G N 0.199 109.013 108.800 0.024 0.000 2.563 233 G HA2 0.554 4.462 3.960 -0.087 0.000 0.302 233 G HA3 0.554 4.462 3.960 -0.087 0.000 0.302 233 G C -1.195 173.587 174.900 -0.197 0.000 1.301 233 G CA -0.834 44.268 45.100 0.003 0.000 0.965 233 G HN 0.857 nan 8.290 nan 0.000 0.480 234 E N 0.028 120.112 120.200 -0.194 0.000 2.480 234 E HA 0.215 4.513 4.350 -0.087 0.000 0.258 234 E C -0.412 176.041 176.600 -0.246 0.000 0.984 234 E CA 0.113 56.369 56.400 -0.240 0.000 0.930 234 E CB 0.639 30.245 29.700 -0.156 0.000 0.936 234 E HN 0.122 nan 8.360 nan 0.000 0.466 235 V N 5.474 125.198 119.914 -0.316 0.000 2.417 235 V HA 0.050 4.118 4.120 -0.087 0.000 0.291 235 V C 0.187 176.152 176.094 -0.216 0.000 1.024 235 V CA -0.554 61.541 62.300 -0.342 0.000 0.861 235 V CB 1.712 33.125 31.823 -0.683 0.000 0.985 235 V HN 0.775 nan 8.190 nan 0.000 0.436 236 D N 2.380 122.657 120.400 -0.205 0.000 2.123 236 D HA 0.026 4.614 4.640 -0.087 0.000 0.200 236 D C 0.614 176.807 176.300 -0.178 0.000 0.976 236 D CA 1.549 55.453 54.000 -0.160 0.000 0.831 236 D CB 0.209 40.919 40.800 -0.149 0.000 0.974 236 D HN 0.767 nan 8.370 nan 0.000 0.469 237 C N -1.857 117.323 119.300 -0.199 0.000 3.259 237 C HA 0.616 5.024 4.460 -0.087 0.000 0.344 237 C C -1.603 173.326 174.990 -0.102 0.000 1.401 237 C CA -1.330 57.565 59.018 -0.205 0.000 1.219 237 C CB 0.881 28.545 27.740 -0.126 0.000 1.521 237 C HN 0.140 nan 8.230 nan 0.000 0.455 238 L N 3.036 124.190 121.223 -0.114 0.000 2.322 238 L HA 0.573 4.861 4.340 -0.087 0.000 0.281 238 L C -0.512 176.448 176.870 0.150 0.000 1.014 238 L CA 0.150 55.035 54.840 0.075 0.000 0.815 238 L CB 1.348 43.398 42.059 -0.015 0.000 1.247 238 L HN 0.991 nan 8.230 nan 0.000 0.421 239 N N 7.028 125.811 118.700 0.137 0.000 2.469 239 N HA 0.326 5.013 4.740 -0.087 0.000 0.239 239 N C -1.931 173.692 175.510 0.188 0.000 1.053 239 N CA -1.919 51.251 53.050 0.199 0.000 0.937 239 N CB 1.184 39.743 38.487 0.120 0.000 1.163 239 N HN 0.390 nan 8.380 nan 0.000 0.509 240 P HA -0.015 nan 4.420 nan 0.000 0.242 240 P C 0.079 177.434 177.300 0.092 0.000 1.197 240 P CA 0.873 64.053 63.100 0.133 0.000 0.765 240 P CB 0.466 32.217 31.700 0.086 0.000 0.936 241 Q N -0.886 118.987 119.800 0.122 0.000 2.194 241 Q HA 0.302 4.590 4.340 -0.087 0.000 0.214 241 Q C 0.392 176.452 176.000 0.101 0.000 0.838 241 Q CA -0.377 55.487 55.803 0.101 0.000 0.972 241 Q CB 0.784 29.589 28.738 0.112 0.000 1.131 241 Q HN 0.110 nan 8.270 nan 0.000 0.498 242 A N 2.110 124.992 122.820 0.102 0.000 2.451 242 A HA 0.212 4.480 4.320 -0.087 0.000 0.266 242 A C -1.672 175.939 177.584 0.045 0.000 1.119 242 A CA -1.034 51.049 52.037 0.078 0.000 0.786 242 A CB 0.202 19.241 19.000 0.066 0.000 1.061 242 A HN 0.015 nan 8.150 nan 0.000 0.503 243 P HA -0.097 nan 4.420 nan 0.000 0.216 243 P C 0.633 177.939 177.300 0.011 0.000 1.150 243 P CA 0.772 63.885 63.100 0.023 0.000 0.837 243 P CB 0.070 31.782 31.700 0.021 0.000 0.786 244 C N 1.692 120.995 119.300 0.006 0.000 2.345 244 C HA 0.199 4.607 4.460 -0.087 0.000 0.349 244 C C 1.944 176.920 174.990 -0.023 0.000 1.130 244 C CA 0.189 59.201 59.018 -0.011 0.000 1.574 244 C CB -1.848 25.882 27.740 -0.017 0.000 2.108 244 C HN 0.386 nan 8.230 nan 0.000 0.516 245 T N 1.520 116.061 114.554 -0.021 0.000 3.148 245 T HA -0.007 4.291 4.350 -0.087 0.000 0.253 245 T C 0.545 175.211 174.700 -0.057 0.000 1.134 245 T CA 0.496 62.581 62.100 -0.024 0.000 1.051 245 T CB -0.140 68.724 68.868 -0.007 0.000 0.959 245 T HN 0.838 nan 8.240 nan 0.000 0.525 246 Q N 2.170 121.925 119.800 -0.076 0.000 2.278 246 Q HA 0.350 4.638 4.340 -0.087 0.000 0.257 246 Q C -2.913 172.976 176.000 -0.184 0.000 0.928 246 Q CA -2.622 53.120 55.803 -0.100 0.000 0.932 246 Q CB 1.554 30.250 28.738 -0.070 0.000 1.221 246 Q HN 0.150 nan 8.270 nan 0.000 0.434 247 P HA 0.110 nan 4.420 nan 0.000 0.271 247 P C -2.307 174.832 177.300 -0.267 0.000 1.218 247 P CA -1.082 61.747 63.100 -0.452 0.000 0.780 247 P CB 0.464 31.909 31.700 -0.425 0.000 0.901 248 P HA 0.071 nan 4.420 nan 0.000 0.262 248 P C 0.717 177.833 177.300 -0.306 0.000 1.304 248 P CA 0.412 63.280 63.100 -0.387 0.000 0.859 248 P CB 0.061 31.749 31.700 -0.020 0.000 1.310 249 S N 0.601 116.172 115.700 -0.214 0.000 2.400 249 S HA -0.145 4.273 4.470 -0.087 0.000 0.232 249 S C 1.838 176.375 174.600 -0.104 0.000 1.025 249 S CA 1.741 59.875 58.200 -0.110 0.000 0.993 249 S CB -1.089 62.065 63.200 -0.077 0.000 0.808 249 S HN 0.508 nan 8.310 nan 0.000 0.478 250 C N -0.370 118.802 119.300 -0.214 0.000 2.626 250 C HA 0.353 4.761 4.460 -0.087 0.000 0.266 250 C C 0.976 175.927 174.990 -0.065 0.000 1.317 250 C CA -1.422 57.517 59.018 -0.132 0.000 1.716 250 C CB -2.103 25.552 27.740 -0.142 0.000 1.819 250 C HN 0.376 nan 8.230 nan 0.000 0.578 251 Y N 0.657 120.940 120.300 -0.028 0.000 2.326 251 Y HA 0.507 5.004 4.550 -0.088 0.000 0.333 251 Y C 0.475 176.303 175.900 -0.120 0.000 1.240 251 Y CA -0.671 57.388 58.100 -0.069 0.000 1.365 251 Y CB 0.790 39.220 38.460 -0.051 0.000 1.289 251 Y HN -0.073 nan 8.280 nan 0.000 0.548 252 V N 2.059 121.958 119.914 -0.025 0.000 2.638 252 V HA 0.214 4.282 4.120 -0.087 0.000 0.306 252 V C -0.795 175.180 176.094 -0.197 0.000 1.052 252 V CA -0.922 61.219 62.300 -0.265 0.000 0.885 252 V CB 1.848 33.239 31.823 -0.721 0.000 0.999 252 V HN 0.657 nan 8.190 nan 0.000 0.424 253 E N 3.748 123.853 120.200 -0.159 0.000 2.197 253 E HA 0.624 4.922 4.350 -0.087 0.000 0.281 253 E C -1.330 175.181 176.600 -0.149 0.000 0.995 253 E CA -0.264 56.049 56.400 -0.145 0.000 0.808 253 E CB 1.278 30.906 29.700 -0.120 0.000 1.093 253 E HN 0.585 nan 8.360 nan 0.000 0.394 254 L N 4.810 125.955 121.223 -0.131 0.000 2.305 254 L HA 0.533 4.821 4.340 -0.087 0.000 0.284 254 L C -0.067 176.774 176.870 -0.048 0.000 1.013 254 L CA -0.903 53.931 54.840 -0.010 0.000 0.819 254 L CB 1.033 43.069 42.059 -0.039 0.000 1.227 254 L HN 0.298 nan 8.230 nan 0.000 0.417 255 K N 1.737 122.076 120.400 -0.103 0.000 2.395 255 K HA 0.719 4.987 4.320 -0.087 0.000 0.247 255 K C -0.726 175.603 176.600 -0.451 0.000 0.973 255 K CA -0.711 55.293 56.287 -0.471 0.000 0.828 255 K CB 2.556 34.261 32.500 -1.325 0.000 1.272 255 K HN 0.373 nan 8.250 nan 0.000 0.439 256 T N -0.011 114.346 114.554 -0.328 0.000 2.900 256 T HA 0.594 4.892 4.350 -0.087 0.000 0.295 256 T C -1.135 173.581 174.700 0.025 0.000 1.044 256 T CA -0.533 61.387 62.100 -0.300 0.000 0.995 256 T CB 1.646 70.362 68.868 -0.254 0.000 1.072 256 T HN 0.502 nan 8.240 nan 0.000 0.473 257 S N 1.323 117.027 115.700 0.007 0.000 2.565 257 S HA 0.392 4.810 4.470 -0.087 0.000 0.274 257 S C -1.457 173.204 174.600 0.101 0.000 1.144 257 S CA -0.867 57.416 58.200 0.139 0.000 0.849 257 S CB 1.037 64.406 63.200 0.281 0.000 1.103 257 S HN 0.624 nan 8.310 nan 0.000 0.455 258 K N 1.924 122.337 120.400 0.021 0.000 2.550 258 K HA -0.016 4.252 4.320 -0.087 0.000 0.280 258 K C 0.408 176.927 176.600 -0.136 0.000 0.987 258 K CA 0.405 56.664 56.287 -0.047 0.000 1.048 258 K CB 0.163 32.610 32.500 -0.088 0.000 0.879 258 K HN 0.592 nan 8.250 nan 0.000 0.491 259 E N 2.327 122.447 120.200 -0.133 0.000 2.467 259 E HA -0.070 4.228 4.350 -0.087 0.000 0.264 259 E C -0.410 175.809 176.600 -0.634 0.000 1.020 259 E CA 0.643 56.844 56.400 -0.332 0.000 0.945 259 E CB 0.531 30.128 29.700 -0.171 0.000 0.942 259 E HN 0.281 nan 8.360 nan 0.000 0.449 260 M N 1.657 120.658 119.600 -0.999 0.000 2.572 260 M HA 0.278 4.706 4.480 -0.087 0.000 0.299 260 M C -0.643 175.077 176.300 -0.968 0.000 1.205 260 M CA -0.442 54.223 55.300 -1.058 0.000 0.876 260 M CB 2.011 33.664 32.600 -1.579 0.000 1.728 260 M HN 0.616 nan 8.290 nan 0.000 0.458 261 H N -1.231 117.726 119.070 -0.187 0.000 2.010 261 H HA 0.188 4.690 4.556 -0.090 0.000 0.175 261 H C 0.563 175.939 175.328 0.080 0.000 0.966 261 H CA 0.114 56.161 56.048 -0.002 0.000 1.080 261 H CB 0.000 29.744 29.762 -0.030 0.000 1.072 261 H HN 0.674 nan 8.280 nan 0.000 0.373 262 S N 2.497 118.290 115.700 0.156 0.000 2.573 262 S HA 0.010 4.428 4.470 -0.087 0.000 0.277 262 S C -1.723 172.979 174.600 0.170 0.000 1.346 262 S CA -0.870 57.403 58.200 0.122 0.000 1.034 262 S CB 1.118 64.357 63.200 0.066 0.000 0.879 262 S HN 0.030 nan 8.310 nan 0.000 0.528 263 P HA 0.002 nan 4.420 nan 0.000 0.218 263 P C 1.683 179.065 177.300 0.137 0.000 1.148 263 P CA 1.573 64.773 63.100 0.166 0.000 0.822 263 P CB -0.444 31.312 31.700 0.093 0.000 0.784 264 G N -0.404 108.445 108.800 0.081 0.000 2.432 264 G HA2 -0.260 3.648 3.960 -0.087 0.000 0.219 264 G HA3 -0.260 3.648 3.960 -0.087 0.000 0.219 264 G C 1.532 176.443 174.900 0.018 0.000 1.135 264 G CA 0.515 45.645 45.100 0.050 0.000 0.767 264 G HN 0.309 nan 8.290 nan 0.000 0.550 265 Q N -0.987 118.795 119.800 -0.029 0.000 2.123 265 Q HA -0.065 4.223 4.340 -0.087 0.000 0.199 265 Q C 2.293 178.150 176.000 -0.238 0.000 0.966 265 Q CA 0.970 56.680 55.803 -0.154 0.000 0.845 265 Q CB -0.140 28.440 28.738 -0.264 0.000 0.907 265 Q HN 0.724 nan 8.270 nan 0.000 0.439 266 W N 0.559 121.729 121.300 -0.216 0.000 2.379 266 W HA -0.125 4.527 4.660 -0.013 0.000 0.307 266 W C 2.495 178.700 176.519 -0.523 0.000 1.200 266 W CA 0.814 57.904 57.345 -0.424 0.000 1.297 266 W CB -0.057 29.168 29.460 -0.391 0.000 1.140 266 W HN 0.058 nan 8.180 nan 0.000 0.507 267 R N 0.225 120.740 120.500 0.025 0.000 2.103 267 R HA -0.185 4.103 4.340 -0.087 0.000 0.242 267 R C 2.409 178.736 176.300 0.045 0.000 1.142 267 R CA 2.023 58.179 56.100 0.093 0.000 0.960 267 R CB -0.908 29.455 30.300 0.104 0.000 0.858 267 R HN -0.032 nan 8.270 nan 0.000 0.439 268 S N -0.857 114.863 115.700 0.034 0.000 2.383 268 S HA -0.133 4.285 4.470 -0.087 0.000 0.227 268 S C 1.564 176.212 174.600 0.081 0.000 1.026 268 S CA 1.140 59.392 58.200 0.086 0.000 0.981 268 S CB -0.409 62.845 63.200 0.090 0.000 0.818 268 S HN 0.459 nan 8.310 nan 0.000 0.472 269 F N 1.189 121.034 119.950 -0.174 0.000 2.134 269 F HA -0.075 4.405 4.527 -0.078 0.000 0.299 269 F C 1.766 177.499 175.800 -0.112 0.000 1.097 269 F CA 1.477 59.337 58.000 -0.234 0.000 1.264 269 F CB -0.730 38.023 39.000 -0.412 0.000 1.001 269 F HN 0.323 nan 8.300 nan 0.000 0.479 270 Y N 0.110 120.347 120.300 -0.105 0.000 2.224 270 Y HA -0.192 4.296 4.550 -0.103 0.000 0.289 270 Y C 2.605 178.464 175.900 -0.068 0.000 1.146 270 Y CA 1.090 59.103 58.100 -0.144 0.000 1.182 270 Y CB -0.363 38.120 38.460 0.038 0.000 0.983 270 Y HN -0.033 nan 8.280 nan 0.000 0.524 271 R N -1.215 119.268 120.500 -0.028 0.000 2.153 271 R HA -0.060 4.228 4.340 -0.087 0.000 0.218 271 R C 1.284 177.342 176.300 -0.402 0.000 1.072 271 R CA 1.040 57.019 56.100 -0.201 0.000 0.990 271 R CB -0.025 29.962 30.300 -0.523 0.000 0.889 271 R HN 0.486 nan 8.270 nan 0.000 0.452 272 H N -1.058 117.961 119.070 -0.085 0.000 2.143 272 H HA 0.155 4.659 4.556 -0.087 0.000 0.238 272 H C 1.470 176.595 175.328 -0.340 0.000 0.914 272 H CA 0.100 56.046 56.048 -0.170 0.000 1.154 272 H CB -0.047 29.659 29.762 -0.094 0.000 1.359 272 H HN -0.077 nan 8.280 nan 0.000 0.493 273 K N 1.263 121.465 120.400 -0.331 0.000 2.026 273 K HA -0.039 4.229 4.320 -0.087 0.000 0.208 273 K C 2.240 178.226 176.600 -1.023 0.000 1.048 273 K CA 0.704 56.611 56.287 -0.634 0.000 0.929 273 K CB -0.067 32.033 32.500 -0.666 0.000 0.713 273 K HN 0.036 nan 8.250 nan 0.000 0.439 274 L N 1.157 121.695 121.223 -1.142 0.000 2.079 274 L HA -0.224 4.064 4.340 -0.087 0.000 0.210 274 L C 2.444 178.999 176.870 -0.525 0.000 1.081 274 L CA 0.786 55.145 54.840 -0.801 0.000 0.752 274 L CB -0.354 41.445 42.059 -0.434 0.000 0.896 274 L HN 0.308 nan 8.230 nan 0.000 0.433 275 L N 0.045 120.765 121.223 -0.839 0.000 2.012 275 L HA -0.265 4.023 4.340 -0.087 0.000 0.210 275 L C 2.463 179.039 176.870 -0.490 0.000 1.073 275 L CA 1.893 55.975 54.840 -1.263 0.000 0.748 275 L CB -0.524 40.727 42.059 -1.346 0.000 0.891 275 L HN 0.090 nan 8.230 nan 0.000 0.431 276 K N -1.390 118.833 120.400 -0.295 0.000 2.026 276 K HA -0.202 4.066 4.320 -0.087 0.000 0.208 276 K C 1.930 178.610 176.600 0.135 0.000 1.048 276 K CA 1.853 58.109 56.287 -0.051 0.000 0.929 276 K CB -0.422 32.089 32.500 0.018 0.000 0.713 276 K HN 0.375 nan 8.250 nan 0.000 0.439 277 W N 0.085 121.317 121.300 -0.113 0.000 2.358 277 W HA -0.187 4.417 4.660 -0.093 0.000 0.303 277 W C 2.049 178.567 176.519 -0.002 0.000 1.208 277 W CA 0.111 57.428 57.345 -0.047 0.000 1.274 277 W CB -1.366 28.072 29.460 -0.037 0.000 1.138 277 W HN 0.285 nan 8.180 nan 0.000 0.515 278 W N 1.166 122.502 121.300 0.059 0.000 2.333 278 W HA -0.167 4.440 4.660 -0.089 0.000 0.316 278 W C 2.469 179.015 176.519 0.045 0.000 1.215 278 W CA 3.340 60.705 57.345 0.033 0.000 1.278 278 W CB -0.836 28.543 29.460 -0.136 0.000 1.154 278 W HN -0.136 nan 8.180 nan 0.000 0.486 279 A N 0.059 122.792 122.820 -0.145 0.000 1.883 279 A HA -0.309 3.959 4.320 -0.087 0.000 0.217 279 A C 2.060 179.483 177.584 -0.268 0.000 1.186 279 A CA 2.073 53.897 52.037 -0.356 0.000 0.624 279 A CB -1.305 17.634 19.000 -0.101 0.000 0.822 279 A HN 0.588 nan 8.150 nan 0.000 0.444 280 Q N -0.449 119.283 119.800 -0.115 0.000 2.096 280 Q HA -0.150 4.138 4.340 -0.087 0.000 0.204 280 Q C 1.970 177.923 176.000 -0.078 0.000 0.982 280 Q CA 1.990 57.749 55.803 -0.073 0.000 0.850 280 Q CB -0.087 28.640 28.738 -0.019 0.000 0.901 280 Q HN 0.609 nan 8.270 nan 0.000 0.422 281 S N -0.361 115.294 115.700 -0.075 0.000 2.486 281 S HA 0.011 4.429 4.470 -0.087 0.000 0.220 281 S C 1.169 175.728 174.600 -0.070 0.000 1.011 281 S CA -0.015 58.162 58.200 -0.038 0.000 0.921 281 S CB -0.131 63.084 63.200 0.025 0.000 0.785 281 S HN 0.429 nan 8.310 nan 0.000 0.517 282 F N 2.918 122.627 119.950 -0.403 0.000 2.146 282 F HA 0.001 4.476 4.527 -0.087 0.000 0.298 282 F C 1.669 177.327 175.800 -0.237 0.000 1.096 282 F CA 1.131 58.851 58.000 -0.467 0.000 1.275 282 F CB -0.446 37.847 39.000 -1.177 0.000 1.008 282 F HN 0.066 nan 8.300 nan 0.000 0.480 283 L N 0.943 121.999 121.223 -0.278 0.000 1.990 283 L HA -0.189 4.099 4.340 -0.087 0.000 0.213 283 L C -0.469 176.496 176.870 0.158 0.000 1.072 283 L CA 1.733 56.467 54.840 -0.177 0.000 0.755 283 L CB -2.059 39.853 42.059 -0.245 0.000 0.889 283 L HN 0.145 nan 8.230 nan 0.000 0.432 284 P HA 0.000 nan 4.420 nan 0.000 0.241 284 P C 0.832 178.160 177.300 0.046 0.000 1.191 284 P CA 1.386 64.600 63.100 0.188 0.000 0.771 284 P CB 0.276 32.055 31.700 0.131 0.000 0.929 285 G N -0.261 108.515 108.800 -0.041 0.000 2.160 285 G HA2 -0.198 3.710 3.960 -0.087 0.000 0.244 285 G HA3 -0.198 3.710 3.960 -0.087 0.000 0.244 285 G C -0.026 174.875 174.900 0.003 0.000 1.022 285 G CA -0.255 44.804 45.100 -0.067 0.000 0.741 285 G HN 0.309 nan 8.290 nan 0.000 0.508 286 V N 1.577 121.515 119.914 0.040 0.000 2.405 286 V HA 0.279 4.347 4.120 -0.087 0.000 0.264 286 V C -0.170 175.986 176.094 0.103 0.000 1.048 286 V CA -0.329 62.024 62.300 0.089 0.000 0.966 286 V CB 1.406 33.285 31.823 0.093 0.000 1.015 286 V HN 0.251 nan 8.190 nan 0.000 0.477 287 P HA 0.022 nan 4.420 nan 0.000 0.239 287 P C 0.238 177.658 177.300 0.200 0.000 1.188 287 P CA 0.639 63.827 63.100 0.147 0.000 0.794 287 P CB 0.268 32.030 31.700 0.103 0.000 0.937 288 H N -0.191 118.917 119.070 0.064 0.000 2.646 288 H HA 0.479 4.982 4.556 -0.089 0.000 0.328 288 H C -1.329 174.020 175.328 0.035 0.000 0.998 288 H CA -0.825 55.249 56.048 0.043 0.000 1.225 288 H CB 1.200 30.938 29.762 -0.041 0.000 1.457 288 H HN -0.325 nan 8.280 nan 0.000 0.505 289 V N 6.407 126.554 119.914 0.388 0.000 2.495 289 V HA 0.267 4.335 4.120 -0.087 0.000 0.298 289 V C -0.441 175.849 176.094 0.328 0.000 1.031 289 V CA -0.775 61.668 62.300 0.239 0.000 0.871 289 V CB 1.684 33.656 31.823 0.249 0.000 0.988 289 V HN 0.487 nan 8.190 nan 0.000 0.432 290 V N 3.544 123.554 119.914 0.160 0.000 2.495 290 V HA 0.821 4.889 4.120 -0.087 0.000 0.298 290 V C 0.284 176.483 176.094 0.175 0.000 1.031 290 V CA -0.566 61.882 62.300 0.246 0.000 0.871 290 V CB 1.746 33.719 31.823 0.251 0.000 0.988 290 V HN 0.987 nan 8.190 nan 0.000 0.432 291 A N 3.252 126.172 122.820 0.166 0.000 2.303 291 A HA 0.816 5.084 4.320 -0.087 0.000 0.320 291 A C 0.309 177.605 177.584 -0.480 0.000 1.192 291 A CA -0.219 51.715 52.037 -0.171 0.000 0.821 291 A CB 1.138 20.148 19.000 0.017 0.000 1.188 291 A HN 1.080 nan 8.150 nan 0.000 0.492 292 G N 1.297 109.587 108.800 -0.849 0.000 2.335 292 G HA2 0.553 4.461 3.960 -0.087 0.000 0.314 292 G HA3 0.553 4.461 3.960 -0.087 0.000 0.314 292 G C -0.732 173.728 174.900 -0.733 0.000 1.129 292 G CA -0.374 44.177 45.100 -0.916 0.000 0.912 292 G HN 0.501 nan 8.290 nan 0.000 0.443 293 F N 1.700 121.557 119.950 -0.154 0.000 2.411 293 F HA 0.411 4.899 4.527 -0.065 0.000 0.350 293 F C 1.155 176.885 175.800 -0.115 0.000 1.114 293 F CA -0.938 56.978 58.000 -0.140 0.000 1.135 293 F CB 1.640 40.565 39.000 -0.124 0.000 1.120 293 F HN 0.445 nan 8.300 nan 0.000 0.495 294 R N 2.101 122.639 120.500 0.064 0.000 2.346 294 R HA 0.409 4.697 4.340 -0.087 0.000 0.311 294 R C -0.478 175.856 176.300 0.056 0.000 0.983 294 R CA -1.008 55.115 56.100 0.037 0.000 0.880 294 R CB 0.526 30.822 30.300 -0.007 0.000 1.100 294 R HN 0.408 nan 8.270 nan 0.000 0.453 295 N N 3.311 122.068 118.700 0.094 0.000 2.283 295 N HA -0.041 4.647 4.740 -0.087 0.000 0.236 295 N C -1.612 173.946 175.510 0.080 0.000 1.252 295 N CA -1.290 51.828 53.050 0.112 0.000 0.856 295 N CB 0.357 38.967 38.487 0.205 0.000 1.099 295 N HN 0.517 nan 8.380 nan 0.000 0.444 296 P HA -0.093 nan 4.420 nan 0.000 0.219 296 P C 0.507 177.847 177.300 0.066 0.000 1.146 296 P CA 1.197 64.330 63.100 0.056 0.000 0.808 296 P CB 0.331 32.063 31.700 0.052 0.000 0.779 297 E N -1.593 118.680 120.200 0.122 0.000 2.489 297 E HA 0.117 4.415 4.350 -0.087 0.000 0.193 297 E C 1.240 177.871 176.600 0.051 0.000 1.057 297 E CA 0.714 57.209 56.400 0.159 0.000 0.866 297 E CB -0.384 29.505 29.700 0.314 0.000 0.916 297 E HN 0.224 nan 8.360 nan 0.000 0.500 298 G N 1.313 110.124 108.800 0.017 0.000 2.142 298 G HA2 -0.254 3.654 3.960 -0.087 0.000 0.225 298 G HA3 -0.254 3.654 3.960 -0.087 0.000 0.225 298 G C -0.205 174.544 174.900 -0.251 0.000 1.015 298 G CA -0.195 44.831 45.100 -0.122 0.000 0.716 298 G HN 0.147 nan 8.290 nan 0.000 0.508 299 F N -0.740 119.224 119.950 0.023 0.000 2.492 299 F HA 0.621 5.095 4.527 -0.089 0.000 0.327 299 F C 0.605 176.398 175.800 -0.012 0.000 1.079 299 F CA -1.128 56.876 58.000 0.006 0.000 0.967 299 F CB 2.253 41.247 39.000 -0.011 0.000 1.169 299 F HN -0.054 nan 8.300 nan 0.000 0.472 300 V N 2.530 122.538 119.914 0.156 0.000 2.320 300 V HA 0.062 4.130 4.120 -0.087 0.000 0.265 300 V C -0.048 176.010 176.094 -0.060 0.000 1.048 300 V CA -0.214 62.118 62.300 0.053 0.000 0.865 300 V CB 0.524 32.422 31.823 0.125 0.000 1.043 300 V HN 1.036 nan 8.190 nan 0.000 0.474 301 C N 2.798 122.093 119.300 -0.007 0.000 2.906 301 C HA 0.283 4.691 4.460 -0.087 0.000 0.274 301 C C 1.176 176.153 174.990 -0.023 0.000 1.257 301 C CA 0.012 58.997 59.018 -0.056 0.000 1.695 301 C CB -0.991 26.733 27.740 -0.027 0.000 1.958 301 C HN 0.857 nan 8.230 nan 0.000 0.619 302 S N 0.140 115.869 115.700 0.047 0.000 2.540 302 S HA 0.804 5.222 4.470 -0.087 0.000 0.275 302 S C -1.252 173.442 174.600 0.157 0.000 1.123 302 S CA -0.559 57.712 58.200 0.118 0.000 0.907 302 S CB 1.153 64.468 63.200 0.191 0.000 1.081 302 S HN 0.248 nan 8.310 nan 0.000 0.476 303 L N 1.568 122.886 121.223 0.158 0.000 2.330 303 L HA 0.738 5.025 4.340 -0.087 0.000 0.271 303 L C -0.230 176.771 176.870 0.218 0.000 1.013 303 L CA -0.774 54.163 54.840 0.162 0.000 0.816 303 L CB 1.962 44.146 42.059 0.208 0.000 1.287 303 L HN 0.794 nan 8.230 nan 0.000 0.435 304 K N 0.237 120.759 120.400 0.203 0.000 2.525 304 K HA 0.468 4.736 4.320 -0.087 0.000 0.254 304 K C -1.394 175.300 176.600 0.157 0.000 0.934 304 K CA -0.464 55.946 56.287 0.205 0.000 0.802 304 K CB 2.185 34.935 32.500 0.416 0.000 1.295 304 K HN 0.552 nan 8.250 nan 0.000 0.433 305 T N 3.540 118.112 114.554 0.030 0.000 2.799 305 T HA 0.447 4.745 4.350 -0.087 0.000 0.286 305 T C -0.945 173.698 174.700 -0.095 0.000 0.973 305 T CA -0.111 62.059 62.100 0.118 0.000 1.035 305 T CB 0.115 69.071 68.868 0.146 0.000 0.932 305 T HN 0.264 nan 8.240 nan 0.000 0.469 306 F N 4.351 124.487 119.950 0.309 0.000 2.430 306 F HA 0.366 4.841 4.527 -0.086 0.000 0.362 306 F C -2.279 173.679 175.800 0.264 0.000 1.103 306 F CA -2.680 55.511 58.000 0.318 0.000 1.045 306 F CB 1.434 40.707 39.000 0.455 0.000 1.276 306 F HN 0.302 nan 8.300 nan 0.000 0.444 307 P HA 0.100 nan 4.420 nan 0.000 0.271 307 P C 0.819 178.316 177.300 0.329 0.000 1.220 307 P CA 0.151 63.384 63.100 0.222 0.000 0.768 307 P CB 0.891 32.660 31.700 0.116 0.000 0.848 308 T N 2.873 117.626 114.554 0.331 0.000 2.699 308 T HA -0.223 4.075 4.350 -0.087 0.000 0.268 308 T C 1.561 176.558 174.700 0.496 0.000 1.036 308 T CA 1.811 64.165 62.100 0.422 0.000 1.147 308 T CB -0.619 68.453 68.868 0.339 0.000 0.862 308 T HN 0.558 nan 8.240 nan 0.000 0.446 309 M N 0.123 119.942 119.600 0.364 0.000 2.557 309 M HA 0.121 4.549 4.480 -0.087 0.000 0.259 309 M C 1.233 177.686 176.300 0.255 0.000 1.086 309 M CA 1.512 57.004 55.300 0.320 0.000 1.096 309 M CB -0.147 32.584 32.600 0.219 0.000 1.424 309 M HN -0.048 nan 8.290 nan 0.000 0.488 310 E N 0.805 121.158 120.200 0.254 0.000 2.472 310 E HA 0.163 4.461 4.350 -0.087 0.000 0.196 310 E C 1.861 178.584 176.600 0.204 0.000 1.033 310 E CA 0.361 56.871 56.400 0.183 0.000 0.886 310 E CB -0.121 29.669 29.700 0.150 0.000 0.944 310 E HN 0.656 nan 8.360 nan 0.000 0.492 311 M N -0.120 119.681 119.600 0.336 0.000 2.108 311 M HA -0.153 4.275 4.480 -0.087 0.000 0.261 311 M C 2.024 178.411 176.300 0.144 0.000 1.066 311 M CA 1.355 56.877 55.300 0.371 0.000 1.107 311 M CB -0.353 32.595 32.600 0.580 0.000 1.356 311 M HN 0.060 nan 8.290 nan 0.000 0.406 312 F N 1.715 121.563 119.950 -0.170 0.000 2.216 312 F HA -0.183 4.295 4.527 -0.082 0.000 0.300 312 F C 2.126 177.630 175.800 -0.493 0.000 1.085 312 F CA 1.356 58.980 58.000 -0.626 0.000 1.326 312 F CB -0.268 38.376 39.000 -0.593 0.000 1.027 312 F HN 0.093 nan 8.300 nan 0.000 0.497 313 E N 0.366 120.297 120.200 -0.447 0.000 2.267 313 E HA -0.202 4.096 4.350 -0.087 0.000 0.197 313 E C 1.630 177.913 176.600 -0.529 0.000 0.998 313 E CA 0.842 56.951 56.400 -0.485 0.000 0.830 313 E CB -0.663 28.898 29.700 -0.231 0.000 0.751 313 E HN 0.558 nan 8.360 nan 0.000 0.491 314 N N 0.521 118.894 118.700 -0.546 0.000 2.457 314 N HA -0.074 4.614 4.740 -0.087 0.000 0.180 314 N C 1.612 176.738 175.510 -0.641 0.000 1.050 314 N CA 1.052 53.681 53.050 -0.703 0.000 0.906 314 N CB 0.642 38.506 38.487 -1.038 0.000 0.968 314 N HN 0.191 nan 8.380 nan 0.000 0.445 315 V N -2.642 116.818 119.914 -0.757 0.000 3.330 315 V HA 0.323 4.391 4.120 -0.087 0.000 0.309 315 V C 1.837 177.441 176.094 -0.817 0.000 1.481 315 V CA -0.337 61.530 62.300 -0.722 0.000 1.068 315 V CB 0.166 31.440 31.823 -0.916 0.000 0.935 315 V HN -0.070 nan 8.190 nan 0.000 0.453 316 R N 1.594 121.469 120.500 -1.042 0.000 2.083 316 R HA -0.109 4.179 4.340 -0.087 0.000 0.237 316 R C 1.575 177.591 176.300 -0.473 0.000 1.137 316 R CA 2.289 57.761 56.100 -1.047 0.000 0.951 316 R CB -0.074 29.650 30.300 -0.960 0.000 0.851 316 R HN 0.590 nan 8.270 nan 0.000 0.434 317 N N 0.804 119.287 118.700 -0.362 0.000 2.336 317 N HA -0.056 4.632 4.740 -0.087 0.000 0.189 317 N C -0.650 174.758 175.510 -0.170 0.000 1.113 317 N CA 0.242 53.164 53.050 -0.213 0.000 0.858 317 N CB 0.087 38.471 38.487 -0.171 0.000 0.970 317 N HN 0.229 nan 8.380 nan 0.000 0.471 318 D N 1.571 121.844 120.400 -0.211 0.000 2.317 318 D HA 0.018 4.606 4.640 -0.087 0.000 0.252 318 D C 1.520 177.755 176.300 -0.108 0.000 1.174 318 D CA -0.321 53.590 54.000 -0.149 0.000 0.866 318 D CB 0.888 41.583 40.800 -0.176 0.000 1.127 318 D HN 0.114 nan 8.370 nan 0.000 0.467 319 R N 3.472 123.936 120.500 -0.060 0.000 2.193 319 R HA -0.100 4.188 4.340 -0.087 0.000 0.229 319 R C 0.008 176.305 176.300 -0.005 0.000 1.110 319 R CA 1.122 57.206 56.100 -0.026 0.000 0.988 319 R CB -0.108 30.185 30.300 -0.012 0.000 0.871 319 R HN 0.492 nan 8.270 nan 0.000 0.458 320 E N 0.962 121.152 120.200 -0.017 0.000 2.651 320 E HA 0.195 4.493 4.350 -0.087 0.000 0.208 320 E C 0.314 176.897 176.600 -0.027 0.000 0.997 320 E CA -0.038 56.370 56.400 0.013 0.000 1.020 320 E CB 1.122 30.838 29.700 0.026 0.000 1.052 320 E HN 0.421 nan 8.360 nan 0.000 0.465 321 G N 1.345 110.087 108.800 -0.098 0.000 2.563 321 G HA2 0.206 4.114 3.960 -0.087 0.000 0.283 321 G HA3 0.206 4.114 3.960 -0.087 0.000 0.283 321 G C -0.074 174.693 174.900 -0.221 0.000 1.309 321 G CA -0.578 44.378 45.100 -0.240 0.000 1.022 321 G HN 0.168 nan 8.290 nan 0.000 0.501 322 W N -0.797 120.274 121.300 -0.381 0.000 2.576 322 W HA 0.628 5.234 4.660 -0.091 0.000 0.360 322 W C -0.786 175.562 176.519 -0.284 0.000 1.109 322 W CA -1.220 55.672 57.345 -0.756 0.000 1.237 322 W CB 1.060 29.892 29.460 -1.047 0.000 1.369 322 W HN 0.345 nan 8.180 nan 0.000 0.609 323 N N 1.621 120.365 118.700 0.073 0.000 2.461 323 N HA 0.258 4.946 4.740 -0.087 0.000 0.284 323 N C -2.076 173.380 175.510 -0.089 0.000 1.049 323 N CA -1.864 51.153 53.050 -0.056 0.000 0.889 323 N CB 2.645 41.154 38.487 0.037 0.000 1.365 323 N HN -0.147 nan 8.380 nan 0.000 0.499 324 P HA -0.171 nan 4.420 nan 0.000 0.216 324 P C 1.249 178.503 177.300 -0.078 0.000 1.154 324 P CA 1.636 64.453 63.100 -0.472 0.000 0.865 324 P CB 0.282 31.614 31.700 -0.613 0.000 0.789 325 S N -2.151 113.511 115.700 -0.063 0.000 2.470 325 S HA -0.024 4.394 4.470 -0.087 0.000 0.225 325 S C 1.930 176.493 174.600 -0.062 0.000 1.006 325 S CA 0.488 58.594 58.200 -0.157 0.000 0.934 325 S CB -1.403 61.803 63.200 0.011 0.000 0.778 325 S HN -0.069 nan 8.310 nan 0.000 0.517 326 V N 1.716 121.662 119.914 0.053 0.000 2.295 326 V HA -0.214 3.854 4.120 -0.087 0.000 0.246 326 V C 2.847 179.009 176.094 0.114 0.000 1.049 326 V CA 1.882 64.267 62.300 0.141 0.000 1.024 326 V CB -1.097 30.862 31.823 0.227 0.000 0.648 326 V HN 0.687 nan 8.190 nan 0.000 0.447 327 C N -0.437 118.955 119.300 0.153 0.000 2.413 327 C HA -0.214 4.194 4.460 -0.087 0.000 0.276 327 C C 2.818 177.834 174.990 0.044 0.000 1.236 327 C CA 1.046 60.154 59.018 0.151 0.000 1.735 327 C CB -0.991 26.910 27.740 0.268 0.000 2.031 327 C HN 0.490 nan 8.230 nan 0.000 0.474 328 M N 0.923 120.485 119.600 -0.065 0.000 2.193 328 M HA -0.031 4.397 4.480 -0.087 0.000 0.265 328 M C 1.877 178.081 176.300 -0.160 0.000 1.071 328 M CA 1.293 56.481 55.300 -0.186 0.000 1.140 328 M CB -1.520 30.803 32.600 -0.463 0.000 1.369 328 M HN 0.428 nan 8.290 nan 0.000 0.423 329 N N 0.379 119.005 118.700 -0.124 0.000 2.120 329 N HA -0.142 4.546 4.740 -0.087 0.000 0.188 329 N C 1.635 177.028 175.510 -0.197 0.000 1.024 329 N CA 1.081 54.100 53.050 -0.051 0.000 0.852 329 N CB -0.546 37.997 38.487 0.094 0.000 1.003 329 N HN 0.280 nan 8.380 nan 0.000 0.424 330 F N 1.561 121.195 119.950 -0.526 0.000 2.095 330 F HA -0.196 4.279 4.527 -0.087 0.000 0.298 330 F C 2.647 178.194 175.800 -0.421 0.000 1.104 330 F CA 1.066 58.513 58.000 -0.923 0.000 1.232 330 F CB -0.793 37.730 39.000 -0.797 0.000 0.987 330 F HN 0.068 nan 8.300 nan 0.000 0.475 331 C N 0.708 119.775 119.300 -0.388 0.000 2.429 331 C HA -0.075 4.333 4.460 -0.087 0.000 0.277 331 C C 3.105 177.922 174.990 -0.287 0.000 1.262 331 C CA 1.485 60.285 59.018 -0.364 0.000 1.733 331 C CB -1.847 25.784 27.740 -0.182 0.000 2.010 331 C HN 0.646 nan 8.230 nan 0.000 0.483 332 A N 0.315 123.031 122.820 -0.173 0.000 1.908 332 A HA 0.054 4.322 4.320 -0.087 0.000 0.218 332 A C 2.471 180.006 177.584 -0.081 0.000 1.181 332 A CA 2.353 54.375 52.037 -0.026 0.000 0.627 332 A CB -1.198 17.845 19.000 0.071 0.000 0.818 332 A HN 0.852 nan 8.150 nan 0.000 0.445 333 A N -1.360 121.354 122.820 -0.176 0.000 1.933 333 A HA -0.034 4.234 4.320 -0.087 0.000 0.218 333 A C 2.051 179.500 177.584 -0.225 0.000 1.175 333 A CA 1.589 53.545 52.037 -0.135 0.000 0.628 333 A CB -0.687 18.264 19.000 -0.082 0.000 0.814 333 A HN 0.715 nan 8.150 nan 0.000 0.444 334 F N 0.572 120.160 119.950 -0.603 0.000 2.113 334 F HA -0.112 4.364 4.527 -0.086 0.000 0.297 334 F C 1.879 177.462 175.800 -0.362 0.000 1.103 334 F CA 1.627 59.317 58.000 -0.518 0.000 1.248 334 F CB -0.258 38.275 39.000 -0.778 0.000 0.999 334 F HN 0.139 nan 8.300 nan 0.000 0.475 335 L N -0.585 120.378 121.223 -0.434 0.000 2.012 335 L HA -0.258 4.030 4.340 -0.087 0.000 0.210 335 L C 2.815 179.267 176.870 -0.698 0.000 1.073 335 L CA 1.644 56.104 54.840 -0.633 0.000 0.748 335 L CB -1.147 40.466 42.059 -0.743 0.000 0.891 335 L HN 0.273 nan 8.230 nan 0.000 0.431 336 S N -0.123 115.272 115.700 -0.508 0.000 2.359 336 S HA -0.274 4.144 4.470 -0.087 0.000 0.223 336 S C 2.023 176.550 174.600 -0.121 0.000 1.039 336 S CA 1.629 59.755 58.200 -0.124 0.000 1.042 336 S CB -0.444 62.828 63.200 0.120 0.000 0.915 336 S HN 0.390 nan 8.310 nan 0.000 0.439 337 F N 2.400 122.154 119.950 -0.327 0.000 2.095 337 F HA -0.022 4.453 4.527 -0.087 0.000 0.298 337 F C 2.346 177.933 175.800 -0.356 0.000 1.104 337 F CA 1.406 59.232 58.000 -0.290 0.000 1.232 337 F CB -1.094 37.727 39.000 -0.298 0.000 0.987 337 F HN 0.280 nan 8.300 nan 0.000 0.475 338 A N -0.040 122.312 122.820 -0.781 0.000 1.898 338 A HA -0.169 4.099 4.320 -0.087 0.000 0.216 338 A C 2.168 179.523 177.584 -0.382 0.000 1.181 338 A CA 1.450 53.016 52.037 -0.785 0.000 0.620 338 A CB -0.700 17.604 19.000 -1.161 0.000 0.819 338 A HN 0.501 nan 8.150 nan 0.000 0.442 339 Q N 0.452 120.053 119.800 -0.332 0.000 2.050 339 Q HA -0.150 4.138 4.340 -0.087 0.000 0.202 339 Q C 2.528 178.433 176.000 -0.159 0.000 0.980 339 Q CA 2.128 57.816 55.803 -0.191 0.000 0.840 339 Q CB -0.687 27.977 28.738 -0.124 0.000 0.898 339 Q HN 0.809 nan 8.270 nan 0.000 0.424 340 S N -0.237 115.366 115.700 -0.161 0.000 2.428 340 S HA -0.056 4.362 4.470 -0.087 0.000 0.230 340 S C 2.010 176.496 174.600 -0.190 0.000 1.014 340 S CA 1.349 59.471 58.200 -0.130 0.000 0.957 340 S CB -0.403 62.755 63.200 -0.069 0.000 0.784 340 S HN 0.250 nan 8.310 nan 0.000 0.499 341 T N 2.149 116.519 114.554 -0.307 0.000 2.809 341 T HA 0.100 4.398 4.350 -0.087 0.000 0.260 341 T C 0.736 175.147 174.700 -0.482 0.000 1.039 341 T CA 0.751 62.619 62.100 -0.387 0.000 1.141 341 T CB -0.301 68.261 68.868 -0.509 0.000 0.869 341 T HN 0.245 nan 8.240 nan 0.000 0.437 342 V N 3.578 123.235 119.914 -0.429 0.000 2.326 342 V HA 0.112 4.180 4.120 -0.087 0.000 0.249 342 V C 1.224 177.213 176.094 -0.175 0.000 1.114 342 V CA -0.096 61.952 62.300 -0.421 0.000 1.028 342 V CB 0.294 32.022 31.823 -0.157 0.000 1.170 342 V HN 0.209 nan 8.190 nan 0.000 0.494 343 V N 3.462 123.298 119.914 -0.130 0.000 2.492 343 V HA -0.015 4.053 4.120 -0.087 0.000 0.241 343 V C 1.020 177.114 176.094 0.000 0.000 1.041 343 V CA 0.549 62.817 62.300 -0.052 0.000 1.057 343 V CB -0.337 31.463 31.823 -0.039 0.000 0.711 343 V HN 0.805 nan 8.190 nan 0.000 0.468 344 Q N 1.643 121.469 119.800 0.042 0.000 2.289 344 Q HA 0.141 4.429 4.340 -0.087 0.000 0.273 344 Q C -0.033 176.011 176.000 0.073 0.000 1.029 344 Q CA 0.365 56.204 55.803 0.060 0.000 0.896 344 Q CB 0.031 28.818 28.738 0.082 0.000 1.182 344 Q HN 0.271 nan 8.270 nan 0.000 0.385 345 D N 2.669 123.105 120.400 0.059 0.000 2.422 345 D HA 0.063 4.651 4.640 -0.087 0.000 0.227 345 D C -1.126 175.239 176.300 0.109 0.000 1.190 345 D CA 0.030 54.078 54.000 0.081 0.000 0.905 345 D CB 0.337 41.161 40.800 0.040 0.000 1.034 345 D HN 0.397 nan 8.370 nan 0.000 0.507 346 D N 4.154 124.632 120.400 0.131 0.000 2.764 346 D HA 0.144 4.732 4.640 -0.087 0.000 0.227 346 D C -2.066 174.265 176.300 0.052 0.000 1.347 346 D CA -1.458 52.600 54.000 0.095 0.000 0.953 346 D CB 2.324 43.155 40.800 0.051 0.000 1.476 346 D HN 0.083 nan 8.370 nan 0.000 0.585 347 P HA -0.012 nan 4.420 nan 0.000 0.226 347 P C 0.958 178.101 177.300 -0.261 0.000 1.153 347 P CA 0.325 63.282 63.100 -0.239 0.000 0.777 347 P CB 0.586 31.975 31.700 -0.518 0.000 0.794 348 R N -0.977 119.432 120.500 -0.151 0.000 2.254 348 R HA 0.168 4.456 4.340 -0.087 0.000 0.195 348 R C 0.770 177.024 176.300 -0.076 0.000 0.957 348 R CA -0.205 55.821 56.100 -0.123 0.000 1.024 348 R CB -0.424 29.827 30.300 -0.081 0.000 0.952 348 R HN 0.236 nan 8.270 nan 0.000 0.484 349 L N 1.212 122.404 121.223 -0.051 0.000 2.292 349 L HA 0.285 4.573 4.340 -0.087 0.000 0.284 349 L C -0.751 176.123 176.870 0.006 0.000 1.065 349 L CA -0.353 54.471 54.840 -0.025 0.000 0.806 349 L CB 1.700 43.756 42.059 -0.005 0.000 1.175 349 L HN -0.309 nan 8.230 nan 0.000 0.431 350 V N 4.618 124.535 119.914 0.004 0.000 2.483 350 V HA 0.321 4.389 4.120 -0.087 0.000 0.297 350 V C -0.965 175.100 176.094 -0.047 0.000 1.027 350 V CA -0.636 61.723 62.300 0.098 0.000 0.855 350 V CB 1.450 33.389 31.823 0.194 0.000 0.995 350 V HN 0.695 nan 8.190 nan 0.000 0.424 351 H N 4.290 123.386 119.070 0.044 0.000 2.690 351 H HA 0.427 4.931 4.556 -0.087 0.000 0.289 351 H C -0.272 174.934 175.328 -0.203 0.000 1.089 351 H CA -0.393 55.559 56.048 -0.159 0.000 1.299 351 H CB 1.101 30.690 29.762 -0.289 0.000 1.405 351 H HN 0.482 nan 8.280 nan 0.000 0.463 352 L N 4.983 126.151 121.223 -0.092 0.000 2.325 352 L HA 0.251 4.539 4.340 -0.087 0.000 0.284 352 L C -1.218 175.616 176.870 -0.061 0.000 1.089 352 L CA -0.009 54.807 54.840 -0.039 0.000 0.836 352 L CB -0.616 41.341 42.059 -0.170 0.000 1.184 352 L HN 0.396 nan 8.230 nan 0.000 0.444 353 F N 3.582 123.721 119.950 0.315 0.000 2.411 353 F HA 0.436 4.911 4.527 -0.086 0.000 0.355 353 F C 0.877 176.930 175.800 0.421 0.000 1.117 353 F CA 0.057 58.328 58.000 0.451 0.000 1.139 353 F CB 1.012 40.440 39.000 0.712 0.000 1.120 353 F HN 0.442 nan 8.300 nan 0.000 0.493 354 S N 3.066 119.012 115.700 0.410 0.000 2.532 354 S HA 0.563 4.981 4.470 -0.087 0.000 0.301 354 S C -1.668 172.932 174.600 -0.000 0.000 1.083 354 S CA -0.753 57.556 58.200 0.182 0.000 1.025 354 S CB 1.581 64.838 63.200 0.094 0.000 1.056 354 S HN 0.647 nan 8.310 nan 0.000 0.494 355 W N 1.767 122.723 121.300 -0.574 0.000 3.256 355 W HA 0.567 5.175 4.660 -0.088 0.000 0.324 355 W C -1.538 174.650 176.519 -0.551 0.000 1.196 355 W CA -0.274 56.626 57.345 -0.742 0.000 1.206 355 W CB 1.175 29.746 29.460 -1.482 0.000 1.385 355 W HN 0.409 nan 8.180 nan 0.000 0.522 356 E N 4.791 124.164 120.200 -1.377 0.000 2.293 356 E HA 0.370 4.668 4.350 -0.087 0.000 0.270 356 E C -2.512 172.958 176.600 -1.884 0.000 0.879 356 E CA -2.224 53.396 56.400 -1.300 0.000 0.756 356 E CB 1.841 31.164 29.700 -0.629 0.000 1.208 356 E HN 0.107 nan 8.360 nan 0.000 0.428 357 P HA 0.018 nan 4.420 nan 0.000 0.263 357 P C 0.590 177.611 177.300 -0.465 0.000 1.175 357 P CA 1.053 63.640 63.100 -0.855 0.000 0.761 357 P CB 0.351 31.837 31.700 -0.357 0.000 0.794 358 G N 1.440 110.118 108.800 -0.204 0.000 2.176 358 G HA2 0.004 3.912 3.960 -0.087 0.000 0.252 358 G HA3 0.004 3.912 3.960 -0.087 0.000 0.252 358 G C 0.340 175.160 174.900 -0.132 0.000 1.024 358 G CA -0.216 44.817 45.100 -0.112 0.000 0.755 358 G HN 0.938 nan 8.290 nan 0.000 0.507 359 G N -1.052 107.647 108.800 -0.169 0.000 2.684 359 G HA2 0.857 4.765 3.960 -0.087 0.000 0.290 359 G HA3 0.857 4.765 3.960 -0.087 0.000 0.290 359 G C -3.128 171.802 174.900 0.050 0.000 1.425 359 G CA -0.351 44.676 45.100 -0.123 0.000 0.822 359 G HN 0.273 nan 8.290 nan 0.000 0.482 360 P HA 0.464 nan 4.420 nan 0.000 0.280 360 P C -0.195 177.282 177.300 0.294 0.000 1.272 360 P CA -0.554 62.671 63.100 0.209 0.000 0.819 360 P CB 1.542 33.313 31.700 0.118 0.000 1.122 361 V N 1.086 121.218 119.914 0.364 0.000 2.508 361 V HA 0.249 4.317 4.120 -0.087 0.000 0.281 361 V C 1.075 177.385 176.094 0.359 0.000 1.041 361 V CA 0.398 62.942 62.300 0.406 0.000 1.016 361 V CB -0.074 32.082 31.823 0.554 0.000 0.984 361 V HN 0.801 nan 8.190 nan 0.000 0.478 362 T N 2.327 117.081 114.554 0.334 0.000 2.940 362 T HA 0.835 5.133 4.350 -0.087 0.000 0.288 362 T C -0.665 174.210 174.700 0.292 0.000 1.045 362 T CA -0.805 61.465 62.100 0.284 0.000 1.018 362 T CB 1.992 70.947 68.868 0.145 0.000 1.151 362 T HN 0.314 nan 8.240 nan 0.000 0.529 363 V N 1.515 121.532 119.914 0.171 0.000 2.735 363 V HA 0.810 4.878 4.120 -0.087 0.000 0.310 363 V C -0.215 175.847 176.094 -0.052 0.000 1.061 363 V CA -0.903 61.385 62.300 -0.020 0.000 0.913 363 V CB 1.831 33.592 31.823 -0.103 0.000 1.005 363 V HN 1.297 nan 8.190 nan 0.000 0.428 364 S N 1.979 117.608 115.700 -0.118 0.000 2.549 364 S HA 0.855 5.273 4.470 -0.087 0.000 0.280 364 S C -0.998 173.427 174.600 -0.291 0.000 1.109 364 S CA -0.807 57.291 58.200 -0.171 0.000 0.905 364 S CB 1.897 65.040 63.200 -0.095 0.000 1.081 364 S HN 0.462 nan 8.310 nan 0.000 0.477 365 V N 3.192 122.836 119.914 -0.450 0.000 2.532 365 V HA 0.607 4.675 4.120 -0.087 0.000 0.295 365 V C -0.361 175.327 176.094 -0.678 0.000 1.041 365 V CA -0.347 61.641 62.300 -0.519 0.000 0.926 365 V CB 1.125 32.684 31.823 -0.439 0.000 0.992 365 V HN 0.955 nan 8.190 nan 0.000 0.457 366 H N 3.164 122.095 119.070 -0.232 0.000 3.012 366 H HA 0.576 5.080 4.556 -0.087 0.000 0.367 366 H C -0.855 174.433 175.328 -0.066 0.000 1.211 366 H CA -0.817 55.166 56.048 -0.108 0.000 1.139 366 H CB 2.796 32.507 29.762 -0.085 0.000 1.838 366 H HN 0.557 nan 8.280 nan 0.000 0.550 367 R N 1.491 122.056 120.500 0.108 0.000 2.686 367 R HA 0.228 4.516 4.340 -0.087 0.000 0.286 367 R C -0.579 175.762 176.300 0.069 0.000 0.969 367 R CA -0.166 55.963 56.100 0.049 0.000 0.898 367 R CB 1.153 31.456 30.300 0.005 0.000 1.183 367 R HN 0.786 nan 8.270 nan 0.000 0.456 368 D N 0.681 121.099 120.400 0.029 0.000 3.245 368 D HA -0.303 4.285 4.640 -0.087 0.000 0.196 368 D C -0.471 175.853 176.300 0.040 0.000 1.370 368 D CA 1.519 55.526 54.000 0.011 0.000 1.087 368 D CB -0.963 39.838 40.800 0.001 0.000 0.612 368 D HN 0.695 nan 8.370 nan 0.000 0.704 369 A N 1.097 123.926 122.820 0.015 0.000 2.445 369 A HA 0.403 4.671 4.320 -0.087 0.000 0.242 369 A C -0.928 176.660 177.584 0.006 0.000 1.075 369 A CA 0.029 52.063 52.037 -0.005 0.000 0.777 369 A CB 0.132 19.119 19.000 -0.021 0.000 1.013 369 A HN 0.456 nan 8.150 nan 0.000 0.493 370 P HA 0.101 nan 4.420 nan 0.000 0.261 370 P C 0.032 177.187 177.300 -0.241 0.000 1.268 370 P CA 0.741 63.718 63.100 -0.205 0.000 0.833 370 P CB 0.093 31.591 31.700 -0.336 0.000 1.231 371 Y N 0.770 121.071 120.300 0.002 0.000 2.503 371 Y HA 0.339 4.837 4.550 -0.087 0.000 0.278 371 Y C 1.691 177.676 175.900 0.141 0.000 1.111 371 Y CA -0.137 57.987 58.100 0.041 0.000 1.270 371 Y CB -0.723 37.709 38.460 -0.048 0.000 1.063 371 Y HN -0.110 nan 8.280 nan 0.000 0.548 372 A N 0.641 123.563 122.820 0.169 0.000 2.540 372 A HA 0.212 4.480 4.320 -0.087 0.000 0.239 372 A C 0.302 177.912 177.584 0.044 0.000 1.061 372 A CA 0.387 52.429 52.037 0.009 0.000 0.758 372 A CB -0.456 18.494 19.000 -0.082 0.000 0.991 372 A HN 0.542 nan 8.150 nan 0.000 0.502 373 F N 0.243 120.166 119.950 -0.045 0.000 2.876 373 F HA 0.371 4.847 4.527 -0.086 0.000 0.344 373 F C -0.107 175.584 175.800 -0.182 0.000 1.029 373 F CA -0.546 57.411 58.000 -0.072 0.000 1.154 373 F CB -0.207 38.790 39.000 -0.004 0.000 1.040 373 F HN 0.223 nan 8.300 nan 0.000 0.576 374 L N 5.230 126.075 121.223 -0.629 0.000 2.369 374 L HA 0.352 4.640 4.340 -0.087 0.000 0.279 374 L C -2.142 174.425 176.870 -0.505 0.000 1.108 374 L CA -1.780 52.703 54.840 -0.594 0.000 0.852 374 L CB 0.148 41.745 42.059 -0.770 0.000 1.169 374 L HN -0.111 nan 8.230 nan 0.000 0.452 375 P HA 0.165 nan 4.420 nan 0.000 0.275 375 P C 0.455 177.406 177.300 -0.582 0.000 1.228 375 P CA -0.409 62.346 63.100 -0.575 0.000 0.786 375 P CB 1.351 32.545 31.700 -0.842 0.000 0.927 376 S N 1.605 117.102 115.700 -0.337 0.000 2.380 376 S HA -0.153 4.265 4.470 -0.087 0.000 0.229 376 S C 1.588 176.103 174.600 -0.142 0.000 1.043 376 S CA 1.492 59.566 58.200 -0.210 0.000 1.038 376 S CB -0.764 62.387 63.200 -0.083 0.000 0.872 376 S HN 0.743 nan 8.310 nan 0.000 0.456 377 W N 0.207 121.492 121.300 -0.025 0.000 2.421 377 W HA -0.152 4.456 4.660 -0.087 0.000 0.270 377 W C 1.926 178.456 176.519 0.019 0.000 1.233 377 W CA 0.793 58.133 57.345 -0.008 0.000 1.226 377 W CB -0.827 28.631 29.460 -0.003 0.000 1.121 377 W HN 0.386 nan 8.180 nan 0.000 0.579 378 Y N 2.028 122.004 120.300 -0.540 0.000 2.262 378 Y HA -0.058 4.440 4.550 -0.086 0.000 0.295 378 Y C 2.614 178.366 175.900 -0.247 0.000 1.121 378 Y CA 1.959 59.779 58.100 -0.466 0.000 1.144 378 Y CB -0.788 37.069 38.460 -1.004 0.000 1.043 378 Y HN -0.225 nan 8.280 nan 0.000 0.528 379 V N 1.094 120.774 119.914 -0.389 0.000 2.255 379 V HA -0.318 3.750 4.120 -0.087 0.000 0.247 379 V C 2.116 178.130 176.094 -0.134 0.000 1.051 379 V CA 2.452 64.467 62.300 -0.475 0.000 1.018 379 V CB -0.670 30.788 31.823 -0.608 0.000 0.641 379 V HN 0.437 nan 8.190 nan 0.000 0.445 380 E N 0.074 120.216 120.200 -0.097 0.000 2.051 380 E HA -0.198 4.100 4.350 -0.087 0.000 0.192 380 E C 2.243 178.841 176.600 -0.003 0.000 0.991 380 E CA 1.924 58.313 56.400 -0.018 0.000 0.799 380 E CB -0.362 29.340 29.700 0.004 0.000 0.748 380 E HN 0.637 nan 8.360 nan 0.000 0.449 381 T N 0.978 115.526 114.554 -0.010 0.000 2.904 381 T HA -0.053 4.245 4.350 -0.087 0.000 0.267 381 T C 1.731 176.399 174.700 -0.053 0.000 1.059 381 T CA 0.754 62.853 62.100 -0.002 0.000 1.137 381 T CB 0.032 68.939 68.868 0.065 0.000 0.879 381 T HN 0.053 nan 8.240 nan 0.000 0.467 382 M N 1.390 120.911 119.600 -0.132 0.000 2.419 382 M HA 0.056 4.484 4.480 -0.087 0.000 0.264 382 M C 2.105 178.386 176.300 -0.030 0.000 1.082 382 M CA 1.002 56.233 55.300 -0.116 0.000 1.119 382 M CB -1.355 31.128 32.600 -0.196 0.000 1.398 382 M HN 0.186 nan 8.290 nan 0.000 0.453 383 T N 0.414 114.985 114.554 0.029 0.000 3.023 383 T HA -0.002 4.296 4.350 -0.087 0.000 0.266 383 T C 0.987 175.685 174.700 -0.004 0.000 1.093 383 T CA 0.595 62.712 62.100 0.028 0.000 1.129 383 T CB 0.125 69.040 68.868 0.079 0.000 0.899 383 T HN 0.460 nan 8.240 nan 0.000 0.491 384 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 384 Q HA 0.000 4.288 4.340 -0.087 0.000 0.214 384 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 384 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 384 Q HN 0.000 nan 8.270 nan 0.000 0.481