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 3l7g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKLAVLYAE HIATLQKRTR EIIERENLDG VVFHSGQAKR QFLDDMYYPF DATA SEQUENCE KVNPQFKAWL PVIDNPHCWI VANGTDKPKL IFYRPVDFWH KVPDEPNEYW DATA SEQUENCE ADYFDIELLV KPDQVEKLLP YDKARFAYIG EYLEVAQALG FELMNPEPVM DATA SEQUENCE NFYHYHRAYK TQYELACMRE ANKIAVQGHK AARDAFFQGK SEFEIQQAYL DATA SEQUENCE LATQHSENDN PYGNIVALNE NCAILHYTHF DRVAPATHRS FLIDAGANFN DATA SEQUENCE GYAADITRTY DFTGEGEFAE LVATMKQHQI ALMNQLAPGK LYGELHLDCH DATA SEQUENCE QRVAQTLSDF NIVDLSADEI VAKGITSTFF PHGLGHHIGL QVHDVGGFMA DATA SEQUENCE XXXXXXXXXX XXXXXLRCTR KIEANQVFTI EPGLYFIDSL LGDLAATDNN DATA SEQUENCE QHINWDKVAE LKPFGGIRIE DNIIVHEDSL ENMTRELRLR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 N N 1.803 120.523 118.700 0.032 0.000 2.524 2 N HA 0.220 4.963 4.740 0.004 0.000 0.261 2 N C 0.523 176.028 175.510 -0.007 0.000 0.998 2 N CA -0.102 52.959 53.050 0.018 0.000 0.915 2 N CB 1.412 39.906 38.487 0.012 0.000 1.187 2 N HN 0.527 nan 8.380 nan 0.000 0.507 3 K N 2.940 123.345 120.400 0.008 0.000 2.074 3 K HA -0.177 4.146 4.320 0.004 0.000 0.209 3 K C 1.479 178.082 176.600 0.005 0.000 1.048 3 K CA 0.897 57.191 56.287 0.012 0.000 0.926 3 K CB -0.520 31.989 32.500 0.016 0.000 0.713 3 K HN 0.394 nan 8.250 nan 0.000 0.444 4 L N 1.561 122.775 121.223 -0.014 0.000 2.027 4 L HA -0.011 4.331 4.340 0.004 0.000 0.206 4 L C 2.641 179.376 176.870 -0.225 0.000 1.074 4 L CA 2.057 56.890 54.840 -0.010 0.000 0.745 4 L CB -0.970 41.115 42.059 0.044 0.000 0.898 4 L HN 0.322 nan 8.230 nan 0.000 0.433 5 A N -1.474 121.066 122.820 -0.467 0.000 1.933 5 A HA -0.178 4.144 4.320 0.004 0.000 0.218 5 A C 2.428 179.967 177.584 -0.075 0.000 1.175 5 A CA 1.787 53.504 52.037 -0.533 0.000 0.628 5 A CB -1.185 17.650 19.000 -0.275 0.000 0.814 5 A HN 0.337 nan 8.150 nan 0.000 0.444 6 V N -0.058 119.847 119.914 -0.015 0.000 2.515 6 V HA -0.152 3.970 4.120 0.004 0.000 0.250 6 V C 2.245 178.378 176.094 0.066 0.000 1.058 6 V CA 1.861 64.193 62.300 0.053 0.000 1.064 6 V CB -0.375 31.475 31.823 0.046 0.000 0.675 6 V HN 0.574 nan 8.190 nan 0.000 0.461 7 L N -1.212 120.053 121.223 0.071 0.000 2.056 7 L HA -0.137 4.205 4.340 0.004 0.000 0.207 7 L C 2.485 179.427 176.870 0.120 0.000 1.078 7 L CA 2.125 57.038 54.840 0.122 0.000 0.749 7 L CB -0.836 41.337 42.059 0.190 0.000 0.901 7 L HN 0.444 nan 8.230 nan 0.000 0.433 8 Y N 1.098 121.335 120.300 -0.105 0.000 2.151 8 Y HA -0.363 4.189 4.550 0.004 0.000 0.284 8 Y C 2.531 178.245 175.900 -0.310 0.000 1.166 8 Y CA 1.279 59.190 58.100 -0.315 0.000 1.163 8 Y CB -0.432 37.792 38.460 -0.393 0.000 0.974 8 Y HN 0.148 nan 8.280 nan 0.000 0.511 9 A N -0.004 122.693 122.820 -0.205 0.000 1.903 9 A HA -0.262 4.061 4.320 0.004 0.000 0.219 9 A C 2.214 179.696 177.584 -0.170 0.000 1.191 9 A CA 2.146 54.072 52.037 -0.185 0.000 0.638 9 A CB -0.734 18.375 19.000 0.182 0.000 0.823 9 A HN 0.494 nan 8.150 nan 0.000 0.451 10 E N -1.284 118.870 120.200 -0.078 0.000 2.208 10 E HA -0.155 4.197 4.350 0.004 0.000 0.193 10 E C 1.760 178.295 176.600 -0.108 0.000 0.988 10 E CA 1.242 57.610 56.400 -0.054 0.000 0.828 10 E CB -0.358 29.346 29.700 0.006 0.000 0.763 10 E HN 0.880 nan 8.360 nan 0.000 0.478 11 H N 0.548 119.471 119.070 -0.244 0.000 2.293 11 H HA -0.088 4.470 4.556 0.004 0.000 0.300 11 H C 2.019 177.118 175.328 -0.381 0.000 1.082 11 H CA 1.767 57.656 56.048 -0.265 0.000 1.308 11 H CB -0.000 29.572 29.762 -0.315 0.000 1.375 11 H HN 0.028 nan 8.280 nan 0.000 0.495 12 I N 0.928 121.205 120.570 -0.488 0.000 2.127 12 I HA -0.259 3.913 4.170 0.004 0.000 0.241 12 I C 2.727 178.693 176.117 -0.251 0.000 1.075 12 I CA 1.469 62.520 61.300 -0.415 0.000 1.334 12 I CB -1.767 35.943 38.000 -0.485 0.000 1.040 12 I HN 0.482 nan 8.210 nan 0.000 0.405 13 A N 0.279 122.992 122.820 -0.178 0.000 1.948 13 A HA -0.231 4.091 4.320 0.004 0.000 0.220 13 A C 2.423 179.932 177.584 -0.125 0.000 1.177 13 A CA 2.580 54.561 52.037 -0.093 0.000 0.636 13 A CB -1.105 17.866 19.000 -0.049 0.000 0.815 13 A HN 0.463 nan 8.150 nan 0.000 0.449 14 T N 0.492 114.932 114.554 -0.190 0.000 2.737 14 T HA -0.069 4.283 4.350 0.004 0.000 0.265 14 T C 1.820 176.376 174.700 -0.239 0.000 1.038 14 T CA 1.422 63.406 62.100 -0.193 0.000 1.144 14 T CB -0.380 68.358 68.868 -0.216 0.000 0.866 14 T HN 0.384 nan 8.240 nan 0.000 0.434 15 L N 0.873 121.854 121.223 -0.403 0.000 2.083 15 L HA -0.133 4.209 4.340 0.004 0.000 0.209 15 L C 3.048 179.776 176.870 -0.236 0.000 1.083 15 L CA 1.165 55.708 54.840 -0.496 0.000 0.752 15 L CB -0.682 40.708 42.059 -1.114 0.000 0.899 15 L HN 0.247 nan 8.230 nan 0.000 0.433 16 Q N 0.382 120.113 119.800 -0.114 0.000 2.061 16 Q HA -0.264 4.079 4.340 0.004 0.000 0.204 16 Q C 2.185 178.223 176.000 0.064 0.000 0.984 16 Q CA 1.684 57.543 55.803 0.094 0.000 0.846 16 Q CB -0.257 28.534 28.738 0.088 0.000 0.902 16 Q HN 0.461 nan 8.270 nan 0.000 0.421 17 K N 0.738 121.135 120.400 -0.005 0.000 2.032 17 K HA -0.160 4.162 4.320 0.004 0.000 0.209 17 K C 1.982 178.579 176.600 -0.004 0.000 1.048 17 K CA 1.314 57.596 56.287 -0.008 0.000 0.927 17 K CB 0.011 32.492 32.500 -0.033 0.000 0.712 17 K HN 0.106 nan 8.250 nan 0.000 0.441 18 R N -0.296 120.194 120.500 -0.017 0.000 2.152 18 R HA -0.061 4.281 4.340 0.004 0.000 0.232 18 R C 2.057 178.386 176.300 0.048 0.000 1.117 18 R CA 1.510 57.634 56.100 0.041 0.000 0.981 18 R CB -0.721 29.572 30.300 -0.012 0.000 0.870 18 R HN 0.212 nan 8.270 nan 0.000 0.451 19 T N 1.192 115.830 114.554 0.141 0.000 2.904 19 T HA -0.013 4.339 4.350 0.004 0.000 0.267 19 T C 1.874 176.606 174.700 0.053 0.000 1.059 19 T CA 0.950 63.189 62.100 0.232 0.000 1.137 19 T CB -0.029 69.138 68.868 0.498 0.000 0.879 19 T HN 0.315 nan 8.240 nan 0.000 0.467 20 R N 1.000 121.515 120.500 0.026 0.000 2.062 20 R HA -0.019 4.323 4.340 0.004 0.000 0.229 20 R C 2.533 178.774 176.300 -0.099 0.000 1.128 20 R CA 1.244 57.334 56.100 -0.018 0.000 0.960 20 R CB -0.185 30.116 30.300 0.003 0.000 0.855 20 R HN 0.548 nan 8.270 nan 0.000 0.432 21 E N 0.608 120.732 120.200 -0.127 0.000 2.058 21 E HA -0.235 4.118 4.350 0.004 0.000 0.194 21 E C 1.932 178.304 176.600 -0.381 0.000 0.997 21 E CA 1.204 57.496 56.400 -0.181 0.000 0.801 21 E CB -0.217 29.438 29.700 -0.074 0.000 0.746 21 E HN 0.161 nan 8.360 nan 0.000 0.450 22 I N 1.695 121.854 120.570 -0.685 0.000 2.286 22 I HA -0.160 4.012 4.170 0.004 0.000 0.245 22 I C 2.281 178.160 176.117 -0.397 0.000 1.104 22 I CA 0.783 61.575 61.300 -0.846 0.000 1.397 22 I CB -0.178 37.026 38.000 -1.328 0.000 1.072 22 I HN 0.146 nan 8.210 nan 0.000 0.417 23 I N -2.424 118.001 120.570 -0.243 0.000 2.614 23 I HA -0.092 4.080 4.170 0.004 0.000 0.258 23 I C 2.052 178.087 176.117 -0.136 0.000 1.189 23 I CA 1.185 62.394 61.300 -0.151 0.000 1.462 23 I CB -0.604 37.333 38.000 -0.105 0.000 1.092 23 I HN 0.118 nan 8.210 nan 0.000 0.442 24 E N 1.928 122.043 120.200 -0.142 0.000 2.033 24 E HA -0.166 4.186 4.350 0.004 0.000 0.189 24 E C 2.302 178.838 176.600 -0.107 0.000 0.979 24 E CA 0.994 57.331 56.400 -0.105 0.000 0.802 24 E CB -0.189 29.457 29.700 -0.089 0.000 0.763 24 E HN 0.468 nan 8.360 nan 0.000 0.449 25 R N 0.453 120.867 120.500 -0.144 0.000 2.200 25 R HA -0.122 4.221 4.340 0.004 0.000 0.234 25 R C 1.015 177.255 176.300 -0.100 0.000 1.127 25 R CA 1.175 57.203 56.100 -0.120 0.000 0.989 25 R CB 0.246 30.452 30.300 -0.157 0.000 0.869 25 R HN -0.023 nan 8.270 nan 0.000 0.459 26 E N -0.627 119.505 120.200 -0.113 0.000 2.583 26 E HA 0.007 4.360 4.350 0.004 0.000 0.213 26 E C -0.664 175.898 176.600 -0.063 0.000 0.989 26 E CA -0.160 56.193 56.400 -0.079 0.000 0.991 26 E CB 0.222 29.873 29.700 -0.082 0.000 1.040 26 E HN 0.308 nan 8.360 nan 0.000 0.481 27 N N 1.342 120.001 118.700 -0.069 0.000 2.671 27 N HA -0.196 4.546 4.740 0.004 0.000 0.261 27 N C -0.966 174.503 175.510 -0.068 0.000 1.053 27 N CA 0.278 53.292 53.050 -0.060 0.000 0.732 27 N CB -0.890 37.573 38.487 -0.040 0.000 0.887 27 N HN 0.154 nan 8.380 nan 0.000 0.546 28 L N 0.551 121.716 121.223 -0.097 0.000 2.333 28 L HA 0.365 4.707 4.340 0.004 0.000 0.269 28 L C 1.078 177.822 176.870 -0.209 0.000 1.010 28 L CA -1.014 53.747 54.840 -0.132 0.000 0.818 28 L CB 1.344 43.331 42.059 -0.119 0.000 1.306 28 L HN -0.017 nan 8.230 nan 0.000 0.430 29 D N 0.879 121.066 120.400 -0.355 0.000 2.289 29 D HA 0.197 4.839 4.640 0.004 0.000 0.207 29 D C 0.636 176.494 176.300 -0.737 0.000 0.966 29 D CA 0.728 54.429 54.000 -0.498 0.000 0.868 29 D CB 0.756 41.218 40.800 -0.563 0.000 0.943 29 D HN 0.693 nan 8.370 nan 0.000 0.514 30 G N -1.191 107.118 108.800 -0.818 0.000 2.325 30 G HA2 0.340 4.303 3.960 0.004 0.000 0.297 30 G HA3 0.340 4.303 3.960 0.004 0.000 0.297 30 G C -1.808 172.998 174.900 -0.158 0.000 1.448 30 G CA -0.738 44.081 45.100 -0.469 0.000 0.838 30 G HN -0.079 nan 8.290 nan 0.000 0.579 31 V N 0.079 120.031 119.914 0.064 0.000 2.459 31 V HA 0.639 4.761 4.120 0.004 0.000 0.295 31 V C -0.011 175.973 176.094 -0.183 0.000 1.029 31 V CA -0.783 61.482 62.300 -0.059 0.000 0.874 31 V CB 1.525 33.278 31.823 -0.117 0.000 0.985 31 V HN 0.679 nan 8.190 nan 0.000 0.438 32 V N 5.487 125.281 119.914 -0.200 0.000 2.370 32 V HA 0.490 4.612 4.120 0.004 0.000 0.283 32 V C -0.704 175.142 176.094 -0.413 0.000 1.023 32 V CA -0.338 61.887 62.300 -0.125 0.000 0.857 32 V CB 1.213 33.112 31.823 0.127 0.000 0.985 32 V HN 0.679 nan 8.190 nan 0.000 0.443 33 F N 3.703 123.684 119.950 0.052 0.000 2.388 33 F HA 0.428 4.958 4.527 0.004 0.000 0.358 33 F C 0.399 176.234 175.800 0.057 0.000 1.122 33 F CA -0.433 57.563 58.000 -0.007 0.000 1.056 33 F CB 0.730 39.734 39.000 0.007 0.000 1.155 33 F HN 0.495 nan 8.300 nan 0.000 0.461 34 H N 1.830 120.773 119.070 -0.212 0.000 2.552 34 H HA 0.141 4.700 4.556 0.004 0.000 0.311 34 H C 1.104 176.158 175.328 -0.457 0.000 1.071 34 H CA -0.262 55.433 56.048 -0.589 0.000 1.307 34 H CB 1.555 30.822 29.762 -0.825 0.000 1.416 34 H HN 0.778 nan 8.280 nan 0.000 0.464 35 S N 3.317 118.536 115.700 -0.802 0.000 2.442 35 S HA 0.093 4.566 4.470 0.004 0.000 0.236 35 S C 1.067 175.253 174.600 -0.690 0.000 1.007 35 S CA 0.689 58.254 58.200 -1.059 0.000 0.965 35 S CB -0.114 62.081 63.200 -1.674 0.000 0.773 35 S HN 1.083 nan 8.310 nan 0.000 0.504 36 G N -0.367 107.763 108.800 -1.117 0.000 2.466 36 G HA2 0.091 4.054 3.960 0.004 0.000 0.316 36 G HA3 0.091 4.054 3.960 0.004 0.000 0.316 36 G C -1.316 173.213 174.900 -0.619 0.000 1.270 36 G CA -0.406 44.313 45.100 -0.634 0.000 0.982 36 G HN 0.609 nan 8.290 nan 0.000 0.506 37 Q N -1.175 118.475 119.800 -0.250 0.000 2.687 37 Q HA 0.717 5.059 4.340 0.004 0.000 0.305 37 Q C -0.157 175.896 176.000 0.088 0.000 1.006 37 Q CA -0.560 55.000 55.803 -0.405 0.000 0.763 37 Q CB 2.067 30.438 28.738 -0.611 0.000 1.506 37 Q HN 1.621 nan 8.270 nan 0.000 0.459 38 A N 0.868 123.692 122.820 0.007 0.000 2.327 38 A HA 0.464 4.786 4.320 0.004 0.000 0.283 38 A C -0.777 177.047 177.584 0.399 0.000 1.127 38 A CA -0.395 51.781 52.037 0.232 0.000 0.810 38 A CB 0.362 19.371 19.000 0.015 0.000 1.066 38 A HN 0.470 nan 8.150 nan 0.000 0.492 39 K N 1.631 122.284 120.400 0.421 0.000 2.183 39 K HA 0.337 4.659 4.320 0.004 0.000 0.274 39 K C -0.132 176.695 176.600 0.378 0.000 1.009 39 K CA -0.391 56.104 56.287 0.347 0.000 0.888 39 K CB 1.724 34.308 32.500 0.141 0.000 1.078 39 K HN 0.703 nan 8.250 nan 0.000 0.459 40 R N 2.437 122.989 120.500 0.085 0.000 2.308 40 R HA 0.063 4.405 4.340 0.004 0.000 0.305 40 R C -0.425 175.843 176.300 -0.054 0.000 1.053 40 R CA -0.342 55.532 56.100 -0.376 0.000 0.957 40 R CB 0.755 30.772 30.300 -0.471 0.000 1.022 40 R HN 0.565 nan 8.270 nan 0.000 0.461 41 Q N 3.103 122.791 119.800 -0.187 0.000 2.311 41 Q HA -0.014 4.328 4.340 0.004 0.000 0.272 41 Q C -0.488 175.521 176.000 0.015 0.000 1.012 41 Q CA -0.021 55.716 55.803 -0.110 0.000 0.891 41 Q CB 0.495 29.047 28.738 -0.311 0.000 1.201 41 Q HN 0.437 nan 8.270 nan 0.000 0.391 42 F N 4.097 124.028 119.950 -0.033 0.000 2.604 42 F HA -0.157 4.372 4.527 0.004 0.000 0.393 42 F C 0.644 176.412 175.800 -0.053 0.000 1.043 42 F CA 0.722 58.705 58.000 -0.029 0.000 1.227 42 F CB -0.047 38.953 39.000 0.000 0.000 1.016 42 F HN 0.723 nan 8.300 nan 0.000 0.556 43 L N 1.863 122.759 121.223 -0.544 0.000 4.813 43 L HA -0.351 3.991 4.340 0.004 0.000 0.434 43 L C 0.116 176.818 176.870 -0.280 0.000 1.106 43 L CA 1.086 55.602 54.840 -0.540 0.000 0.991 43 L CB -1.722 39.857 42.059 -0.799 0.000 2.005 43 L HN 0.642 nan 8.230 nan 0.000 0.817 44 D N 0.005 120.281 120.400 -0.207 0.000 2.592 44 D HA 0.351 4.993 4.640 0.004 0.000 0.259 44 D C 0.437 176.638 176.300 -0.165 0.000 1.144 44 D CA 0.360 54.263 54.000 -0.162 0.000 1.080 44 D CB 1.229 41.939 40.800 -0.149 0.000 1.225 44 D HN 0.193 nan 8.370 nan 0.000 0.619 45 D N -0.874 119.446 120.400 -0.133 0.000 2.503 45 D HA 0.077 4.719 4.640 0.004 0.000 0.218 45 D C 0.369 176.622 176.300 -0.079 0.000 1.183 45 D CA -0.069 53.865 54.000 -0.110 0.000 0.827 45 D CB 0.152 40.926 40.800 -0.043 0.000 1.034 45 D HN 0.122 nan 8.370 nan 0.000 0.510 46 M N 0.255 119.780 119.600 -0.125 0.000 2.368 46 M HA 0.392 4.874 4.480 0.004 0.000 0.311 46 M C -0.761 175.427 176.300 -0.187 0.000 1.168 46 M CA -0.367 54.914 55.300 -0.032 0.000 1.044 46 M CB 0.766 33.330 32.600 -0.060 0.000 1.506 46 M HN -0.155 nan 8.290 nan 0.000 0.475 47 Y N -0.991 119.291 120.300 -0.029 0.000 2.570 47 Y HA 0.481 5.033 4.550 0.004 0.000 0.345 47 Y C -0.534 175.373 175.900 0.012 0.000 1.014 47 Y CA -0.830 57.287 58.100 0.028 0.000 1.063 47 Y CB 1.176 39.684 38.460 0.080 0.000 1.272 47 Y HN 0.414 nan 8.280 nan 0.000 0.477 48 Y N 2.453 122.864 120.300 0.185 0.000 2.314 48 Y HA 0.290 4.842 4.550 0.004 0.000 0.334 48 Y C -1.771 174.208 175.900 0.130 0.000 1.266 48 Y CA -1.869 56.298 58.100 0.112 0.000 1.391 48 Y CB -0.100 38.400 38.460 0.066 0.000 1.306 48 Y HN 0.307 nan 8.280 nan 0.000 0.558 49 P HA -0.047 nan 4.420 nan 0.000 0.269 49 P C -0.807 176.590 177.300 0.162 0.000 1.209 49 P CA -0.076 63.128 63.100 0.174 0.000 0.776 49 P CB 0.451 32.217 31.700 0.110 0.000 0.876 50 F N 3.307 123.262 119.950 0.007 0.000 2.443 50 F HA 0.275 4.804 4.527 0.004 0.000 0.353 50 F C 0.199 175.957 175.800 -0.069 0.000 1.101 50 F CA 0.083 58.053 58.000 -0.050 0.000 1.226 50 F CB 0.675 39.608 39.000 -0.111 0.000 1.140 50 F HN 0.051 nan 8.300 nan 0.000 0.557 51 K N 7.071 126.838 120.400 -1.055 0.000 2.604 51 K HA 0.257 4.579 4.320 0.004 0.000 0.247 51 K C -0.902 175.055 176.600 -1.073 0.000 0.956 51 K CA -0.715 55.092 56.287 -0.800 0.000 0.896 51 K CB 1.695 33.950 32.500 -0.409 0.000 1.131 51 K HN 0.614 nan 8.250 nan 0.000 0.440 52 V N 2.747 122.081 119.914 -0.966 0.000 3.032 52 V HA -0.064 4.059 4.120 0.004 0.000 0.307 52 V C 0.398 176.294 176.094 -0.330 0.000 1.097 52 V CA -0.063 61.889 62.300 -0.580 0.000 1.191 52 V CB 0.546 32.279 31.823 -0.150 0.000 0.964 52 V HN 0.790 nan 8.190 nan 0.000 0.494 53 N N 6.622 125.181 118.700 -0.235 0.000 2.438 53 N HA 0.208 4.950 4.740 0.004 0.000 0.267 53 N C -1.697 173.804 175.510 -0.015 0.000 1.222 53 N CA -1.445 51.529 53.050 -0.127 0.000 0.930 53 N CB 1.174 39.590 38.487 -0.119 0.000 1.083 53 N HN 0.370 nan 8.380 nan 0.000 0.476 54 P HA -0.211 nan 4.420 nan 0.000 0.218 54 P C 0.984 178.295 177.300 0.018 0.000 1.154 54 P CA 1.442 64.525 63.100 -0.029 0.000 0.872 54 P CB 0.218 31.893 31.700 -0.041 0.000 0.790 55 Q N -2.208 117.630 119.800 0.064 0.000 2.364 55 Q HA -0.151 4.192 4.340 0.004 0.000 0.209 55 Q C 1.662 177.677 176.000 0.026 0.000 0.977 55 Q CA 1.192 57.030 55.803 0.059 0.000 0.885 55 Q CB -0.770 28.060 28.738 0.154 0.000 0.941 55 Q HN 0.253 nan 8.270 nan 0.000 0.464 56 F N 0.343 120.263 119.950 -0.050 0.000 2.274 56 F HA 0.103 4.632 4.527 0.004 0.000 0.288 56 F C 1.543 177.337 175.800 -0.011 0.000 1.069 56 F CA 0.867 58.839 58.000 -0.046 0.000 1.343 56 F CB -0.014 38.949 39.000 -0.062 0.000 1.089 56 F HN 0.008 nan 8.300 nan 0.000 0.517 57 K N 0.543 121.049 120.400 0.178 0.000 2.555 57 K HA 0.206 4.529 4.320 0.004 0.000 0.193 57 K C 1.761 178.336 176.600 -0.042 0.000 1.032 57 K CA 0.827 57.133 56.287 0.032 0.000 1.004 57 K CB -0.412 32.111 32.500 0.037 0.000 0.804 57 K HN 0.228 nan 8.250 nan 0.000 0.496 58 A N 1.128 123.929 122.820 -0.033 0.000 1.933 58 A HA -0.092 4.231 4.320 0.004 0.000 0.218 58 A C 1.372 179.001 177.584 0.075 0.000 1.175 58 A CA 0.936 52.953 52.037 -0.032 0.000 0.628 58 A CB -0.759 18.157 19.000 -0.140 0.000 0.814 58 A HN 0.581 nan 8.150 nan 0.000 0.444 59 W N -0.174 121.047 121.300 -0.132 0.000 2.494 59 W HA 0.356 5.019 4.660 0.004 0.000 0.286 59 W C 0.830 177.432 176.519 0.138 0.000 1.218 59 W CA 0.880 58.235 57.345 0.016 0.000 1.313 59 W CB -0.048 29.344 29.460 -0.113 0.000 1.105 59 W HN 0.320 nan 8.180 nan 0.000 0.561 60 L N -2.926 118.352 121.223 0.091 0.000 2.540 60 L HA 0.534 4.876 4.340 0.004 0.000 0.256 60 L C -2.512 174.171 176.870 -0.313 0.000 1.001 60 L CA -2.185 52.575 54.840 -0.133 0.000 0.843 60 L CB 2.047 43.828 42.059 -0.465 0.000 1.436 60 L HN -0.435 nan 8.230 nan 0.000 0.410 61 P HA 0.112 nan 4.420 nan 0.000 0.228 61 P C -0.593 176.500 177.300 -0.345 0.000 1.748 61 P CA 0.026 62.940 63.100 -0.309 0.000 0.909 61 P CB 0.202 31.768 31.700 -0.224 0.000 1.882 62 V N 3.315 123.074 119.914 -0.258 0.000 2.284 62 V HA 0.201 4.323 4.120 0.004 0.000 0.274 62 V C 1.515 177.681 176.094 0.120 0.000 1.023 62 V CA -0.273 61.998 62.300 -0.048 0.000 0.808 62 V CB 1.083 32.934 31.823 0.046 0.000 1.035 62 V HN 0.251 nan 8.190 nan 0.000 0.445 63 I N 0.266 120.877 120.570 0.068 0.000 4.082 63 I HA 0.341 4.514 4.170 0.004 0.000 0.337 63 I C 0.787 177.020 176.117 0.193 0.000 1.352 63 I CA 0.187 61.547 61.300 0.100 0.000 1.097 63 I CB 0.680 38.690 38.000 0.017 0.000 1.048 63 I HN 0.538 nan 8.210 nan 0.000 0.393 64 D N 0.359 120.840 120.400 0.135 0.000 2.593 64 D HA 0.149 4.791 4.640 0.004 0.000 0.241 64 D C -0.369 175.832 176.300 -0.164 0.000 1.257 64 D CA -0.199 53.875 54.000 0.123 0.000 0.828 64 D CB -0.201 40.630 40.800 0.052 0.000 1.049 64 D HN 0.223 nan 8.370 nan 0.000 0.490 65 N N 1.909 120.441 118.700 -0.281 0.000 2.504 65 N HA 0.309 5.051 4.740 0.004 0.000 0.280 65 N C -2.842 172.158 175.510 -0.849 0.000 1.052 65 N CA -1.545 51.181 53.050 -0.540 0.000 0.887 65 N CB 2.636 40.895 38.487 -0.379 0.000 1.323 65 N HN -0.101 nan 8.380 nan 0.000 0.509 66 P HA 0.229 nan 4.420 nan 0.000 0.277 66 P C -0.700 176.076 177.300 -0.874 0.000 1.271 66 P CA 0.230 62.580 63.100 -1.251 0.000 0.795 66 P CB 0.603 31.384 31.700 -1.532 0.000 1.101 67 H N -4.232 114.527 119.070 -0.519 0.000 2.820 67 H HA -0.132 4.427 4.556 0.004 0.000 0.295 67 H C -0.306 174.982 175.328 -0.067 0.000 1.187 67 H CA 0.036 55.923 56.048 -0.267 0.000 1.144 67 H CB -2.476 26.936 29.762 -0.583 0.000 1.354 67 H HN 0.333 nan 8.280 nan 0.000 0.395 68 C N 0.695 119.875 119.300 -0.201 0.000 2.376 68 C HA 0.544 5.007 4.460 0.004 0.000 0.335 68 C C 0.248 175.275 174.990 0.062 0.000 1.229 68 C CA -0.556 58.472 59.018 0.016 0.000 1.867 68 C CB 0.626 28.268 27.740 -0.163 0.000 2.319 68 C HN 0.454 nan 8.230 nan 0.000 0.515 69 W N 2.885 124.347 121.300 0.270 0.000 2.883 69 W HA 0.728 5.391 4.660 0.004 0.000 0.335 69 W C -0.550 176.145 176.519 0.293 0.000 1.083 69 W CA -0.634 56.889 57.345 0.296 0.000 1.233 69 W CB 0.626 30.184 29.460 0.162 0.000 1.412 69 W HN 0.322 nan 8.180 nan 0.000 0.490 70 I N 3.560 124.425 120.570 0.492 0.000 2.404 70 I HA 0.497 4.669 4.170 0.004 0.000 0.293 70 I C -0.797 175.486 176.117 0.276 0.000 0.992 70 I CA -1.247 60.207 61.300 0.256 0.000 1.149 70 I CB 1.678 39.640 38.000 -0.064 0.000 1.315 70 I HN 0.151 nan 8.210 nan 0.000 0.446 71 V N 6.541 126.586 119.914 0.218 0.000 2.443 71 V HA 0.919 5.041 4.120 0.004 0.000 0.293 71 V C -0.770 175.457 176.094 0.222 0.000 1.021 71 V CA 0.038 62.480 62.300 0.238 0.000 0.848 71 V CB 1.365 33.318 31.823 0.217 0.000 0.998 71 V HN 0.862 nan 8.190 nan 0.000 0.424 72 A N 4.698 127.666 122.820 0.246 0.000 2.587 72 A HA 0.820 5.143 4.320 0.004 0.000 0.293 72 A C -0.285 177.457 177.584 0.263 0.000 1.087 72 A CA -0.185 51.995 52.037 0.238 0.000 0.692 72 A CB 1.892 20.988 19.000 0.160 0.000 1.291 72 A HN 1.263 nan 8.150 nan 0.000 0.407 73 N N -0.683 118.150 118.700 0.223 0.000 2.143 73 N HA 0.383 5.126 4.740 0.004 0.000 0.222 73 N C 0.965 176.569 175.510 0.157 0.000 1.264 73 N CA 1.032 54.169 53.050 0.144 0.000 0.897 73 N CB 1.187 39.718 38.487 0.073 0.000 1.092 73 N HN 1.894 nan 8.380 nan 0.000 0.516 74 G N -0.053 108.884 108.800 0.227 0.000 2.336 74 G HA2 -0.409 3.554 3.960 0.004 0.000 0.233 74 G HA3 -0.409 3.554 3.960 0.004 0.000 0.233 74 G C 1.206 176.184 174.900 0.130 0.000 1.053 74 G CA 1.202 46.421 45.100 0.199 0.000 0.625 74 G HN 0.704 nan 8.290 nan 0.000 0.511 75 T N -1.547 113.068 114.554 0.102 0.000 2.983 75 T HA 0.239 4.591 4.350 0.004 0.000 0.250 75 T C 0.791 175.539 174.700 0.080 0.000 1.037 75 T CA 1.348 63.492 62.100 0.074 0.000 1.142 75 T CB 0.210 69.109 68.868 0.053 0.000 0.876 75 T HN 0.327 nan 8.240 nan 0.000 0.455 76 D N 1.515 121.971 120.400 0.093 0.000 2.348 76 D HA 0.296 4.938 4.640 0.004 0.000 0.249 76 D C -0.179 176.182 176.300 0.100 0.000 1.110 76 D CA -0.414 53.640 54.000 0.090 0.000 0.967 76 D CB 1.249 42.107 40.800 0.097 0.000 1.139 76 D HN 0.247 nan 8.370 nan 0.000 0.466 77 K N 1.646 122.097 120.400 0.084 0.000 2.489 77 K HA 0.070 4.393 4.320 0.004 0.000 0.278 77 K C -2.192 174.466 176.600 0.098 0.000 1.000 77 K CA -0.729 55.602 56.287 0.073 0.000 1.012 77 K CB 0.342 32.880 32.500 0.064 0.000 0.903 77 K HN 0.129 nan 8.250 nan 0.000 0.485 78 P HA 0.094 nan 4.420 nan 0.000 0.278 78 P C -1.426 176.026 177.300 0.254 0.000 1.238 78 P CA -0.335 62.839 63.100 0.122 0.000 0.794 78 P CB 1.086 32.798 31.700 0.019 0.000 0.955 79 K N 2.287 122.841 120.400 0.256 0.000 2.172 79 K HA 0.417 4.739 4.320 0.004 0.000 0.276 79 K C -1.016 175.778 176.600 0.324 0.000 1.013 79 K CA -0.688 55.765 56.287 0.276 0.000 0.913 79 K CB 0.420 33.039 32.500 0.197 0.000 1.055 79 K HN 0.289 nan 8.250 nan 0.000 0.461 80 L N 6.841 128.258 121.223 0.324 0.000 2.401 80 L HA 0.426 4.769 4.340 0.004 0.000 0.263 80 L C -1.374 175.686 176.870 0.316 0.000 1.004 80 L CA -0.319 54.682 54.840 0.269 0.000 0.881 80 L CB 0.857 42.998 42.059 0.138 0.000 1.219 80 L HN 0.692 nan 8.230 nan 0.000 0.441 81 I N 5.139 125.916 120.570 0.346 0.000 2.329 81 I HA 0.125 4.297 4.170 0.004 0.000 0.295 81 I C -0.623 175.752 176.117 0.431 0.000 1.109 81 I CA 0.095 61.596 61.300 0.336 0.000 1.297 81 I CB 0.122 38.288 38.000 0.277 0.000 1.433 81 I HN 0.521 nan 8.210 nan 0.000 0.509 82 F N 7.937 128.026 119.950 0.230 0.000 2.385 82 F HA 0.266 4.795 4.527 0.004 0.000 0.360 82 F C -0.120 175.813 175.800 0.222 0.000 1.122 82 F CA -0.767 57.369 58.000 0.227 0.000 1.090 82 F CB 0.583 39.697 39.000 0.189 0.000 1.150 82 F HN 0.321 nan 8.300 nan 0.000 0.472 83 Y N 7.412 127.537 120.300 -0.292 0.000 2.587 83 Y HA 0.247 4.799 4.550 0.004 0.000 0.344 83 Y C -0.134 175.609 175.900 -0.262 0.000 1.061 83 Y CA -0.126 57.850 58.100 -0.206 0.000 1.370 83 Y CB 0.125 38.480 38.460 -0.176 0.000 1.163 83 Y HN 0.636 nan 8.280 nan 0.000 0.527 84 R N 9.152 129.404 120.500 -0.413 0.000 2.639 84 R HA 0.336 4.678 4.340 0.004 0.000 0.273 84 R C -2.933 173.120 176.300 -0.412 0.000 1.732 84 R CA -1.857 54.050 56.100 -0.322 0.000 1.586 84 R CB 0.628 30.968 30.300 0.066 0.000 1.263 84 R HN 0.450 nan 8.270 nan 0.000 0.615 85 P HA 0.049 nan 4.420 nan 0.000 0.271 85 P C -0.623 176.568 177.300 -0.182 0.000 1.244 85 P CA -0.160 62.676 63.100 -0.440 0.000 0.793 85 P CB 1.255 32.648 31.700 -0.511 0.000 0.984 86 V N -1.564 118.305 119.914 -0.076 0.000 2.525 86 V HA 0.750 4.872 4.120 0.004 0.000 0.299 86 V C -1.089 175.035 176.094 0.050 0.000 1.034 86 V CA -0.779 61.520 62.300 -0.001 0.000 0.863 86 V CB 1.606 33.438 31.823 0.015 0.000 0.999 86 V HN 0.804 nan 8.190 nan 0.000 0.423 87 D N 4.300 124.751 120.400 0.085 0.000 2.625 87 D HA 0.058 4.700 4.640 0.004 0.000 0.203 87 D C 0.108 176.448 176.300 0.066 0.000 1.230 87 D CA -0.491 53.575 54.000 0.109 0.000 0.784 87 D CB 0.607 41.466 40.800 0.099 0.000 1.936 87 D HN 0.610 nan 8.370 nan 0.000 0.522 88 F N 0.030 120.034 119.950 0.090 0.000 2.323 88 F HA -0.008 4.521 4.527 0.004 0.000 0.301 88 F C 1.216 176.954 175.800 -0.104 0.000 1.060 88 F CA 0.206 58.180 58.000 -0.043 0.000 1.398 88 F CB -0.620 38.290 39.000 -0.150 0.000 1.075 88 F HN 0.337 nan 8.300 nan 0.000 0.540 89 W N 0.191 121.081 121.300 -0.683 0.000 2.379 89 W HA 0.004 4.666 4.660 0.004 0.000 0.307 89 W C 0.881 177.083 176.519 -0.528 0.000 1.200 89 W CA 1.504 58.473 57.345 -0.627 0.000 1.297 89 W CB -0.640 28.355 29.460 -0.775 0.000 1.140 89 W HN 0.047 nan 8.180 nan 0.000 0.507 90 H N -1.316 117.808 119.070 0.089 0.000 2.529 90 H HA 0.287 4.846 4.556 0.004 0.000 0.348 90 H C -0.328 175.015 175.328 0.025 0.000 1.152 90 H CA -1.227 54.850 56.048 0.049 0.000 1.202 90 H CB 1.083 30.855 29.762 0.017 0.000 1.562 90 H HN -0.327 nan 8.280 nan 0.000 0.515 91 K N 1.848 122.326 120.400 0.132 0.000 2.451 91 K HA 0.153 4.476 4.320 0.004 0.000 0.280 91 K C -0.836 175.805 176.600 0.069 0.000 1.020 91 K CA -0.212 56.123 56.287 0.080 0.000 1.008 91 K CB 0.332 32.869 32.500 0.063 0.000 0.917 91 K HN 0.361 nan 8.250 nan 0.000 0.478 92 V N 7.816 127.762 119.914 0.053 0.000 2.348 92 V HA 0.224 4.347 4.120 0.004 0.000 0.270 92 V C -1.535 174.584 176.094 0.040 0.000 1.037 92 V CA -1.532 60.789 62.300 0.036 0.000 0.872 92 V CB 0.539 32.379 31.823 0.029 0.000 1.002 92 V HN 0.887 nan 8.190 nan 0.000 0.464 93 P HA 0.280 nan 4.420 nan 0.000 0.274 93 P C -0.592 176.744 177.300 0.059 0.000 1.231 93 P CA -0.478 62.660 63.100 0.064 0.000 0.790 93 P CB 0.925 32.684 31.700 0.098 0.000 0.951 94 D N 0.731 121.154 120.400 0.038 0.000 2.363 94 D HA 0.057 4.699 4.640 0.004 0.000 0.240 94 D C 0.449 176.752 176.300 0.005 0.000 1.236 94 D CA 0.077 54.085 54.000 0.014 0.000 0.927 94 D CB 0.410 41.205 40.800 -0.008 0.000 1.150 94 D HN 0.384 nan 8.370 nan 0.000 0.458 95 E N 0.441 120.626 120.200 -0.025 0.000 2.436 95 E HA 0.078 4.431 4.350 0.004 0.000 0.262 95 E C -2.111 174.375 176.600 -0.190 0.000 1.063 95 E CA -1.029 55.325 56.400 -0.077 0.000 0.944 95 E CB -0.054 29.602 29.700 -0.073 0.000 0.950 95 E HN 0.091 nan 8.360 nan 0.000 0.444 96 P HA -0.110 nan 4.420 nan 0.000 0.258 96 P C -0.543 176.471 177.300 -0.476 0.000 1.172 96 P CA 0.901 63.672 63.100 -0.550 0.000 0.762 96 P CB -0.002 31.214 31.700 -0.807 0.000 0.764 97 N N 0.053 118.479 118.700 -0.457 0.000 2.301 97 N HA 0.105 4.848 4.740 0.004 0.000 0.247 97 N C -0.218 175.067 175.510 -0.375 0.000 1.347 97 N CA -0.520 52.319 53.050 -0.352 0.000 0.844 97 N CB 0.613 38.981 38.487 -0.197 0.000 1.332 97 N HN 0.229 nan 8.380 nan 0.000 0.494 98 E N -0.110 119.716 120.200 -0.622 0.000 2.302 98 E HA 0.120 4.473 4.350 0.004 0.000 0.255 98 E C 0.252 176.498 176.600 -0.589 0.000 1.099 98 E CA -0.961 55.111 56.400 -0.546 0.000 0.929 98 E CB 0.461 29.819 29.700 -0.571 0.000 1.203 98 E HN 0.309 nan 8.360 nan 0.000 0.459 99 Y N 0.285 120.456 120.300 -0.215 0.000 2.181 99 Y HA -0.267 4.285 4.550 0.004 0.000 0.284 99 Y C 1.660 177.595 175.900 0.057 0.000 1.179 99 Y CA 1.390 59.463 58.100 -0.044 0.000 1.179 99 Y CB -0.848 37.660 38.460 0.079 0.000 0.973 99 Y HN 0.658 nan 8.280 nan 0.000 0.519 100 W N 0.558 121.706 121.300 -0.253 0.000 2.584 100 W HA 0.312 4.974 4.660 0.003 0.000 0.264 100 W C 2.048 178.808 176.519 0.402 0.000 1.264 100 W CA 0.495 57.887 57.345 0.078 0.000 1.306 100 W CB -1.075 28.039 29.460 -0.578 0.000 1.110 100 W HN 0.222 nan 8.180 nan 0.000 0.606 101 A N 2.408 124.828 122.820 -0.667 0.000 1.917 101 A HA -0.268 4.055 4.320 0.004 0.000 0.219 101 A C 1.760 179.379 177.584 0.059 0.000 1.182 101 A CA 2.266 54.026 52.037 -0.462 0.000 0.633 101 A CB -1.038 17.516 19.000 -0.744 0.000 0.819 101 A HN 0.221 nan 8.150 nan 0.000 0.448 102 D N -1.303 119.101 120.400 0.006 0.000 2.265 102 D HA -0.155 4.488 4.640 0.004 0.000 0.208 102 D C 0.991 177.241 176.300 -0.084 0.000 0.977 102 D CA 1.194 55.149 54.000 -0.076 0.000 0.871 102 D CB -0.313 40.350 40.800 -0.229 0.000 0.925 102 D HN 0.704 nan 8.370 nan 0.000 0.485 103 Y N -0.870 119.559 120.300 0.214 0.000 2.529 103 Y HA 0.141 4.694 4.550 0.004 0.000 0.290 103 Y C 0.329 176.065 175.900 -0.273 0.000 1.177 103 Y CA 0.031 58.140 58.100 0.015 0.000 1.305 103 Y CB -0.142 38.338 38.460 0.033 0.000 1.047 103 Y HN -0.203 nan 8.280 nan 0.000 0.522 104 F N -0.749 119.379 119.950 0.296 0.000 2.577 104 F HA 0.296 4.826 4.527 0.004 0.000 0.318 104 F C -0.322 175.564 175.800 0.143 0.000 1.065 104 F CA -1.881 56.258 58.000 0.233 0.000 0.929 104 F CB 1.137 40.304 39.000 0.278 0.000 1.237 104 F HN -0.330 nan 8.300 nan 0.000 0.468 105 D N 2.501 123.087 120.400 0.311 0.000 2.500 105 D HA 0.292 4.934 4.640 0.004 0.000 0.219 105 D C -0.466 175.969 176.300 0.226 0.000 1.137 105 D CA -0.019 54.101 54.000 0.200 0.000 0.946 105 D CB -0.053 40.836 40.800 0.149 0.000 1.022 105 D HN 0.352 nan 8.370 nan 0.000 0.518 106 I N 3.287 123.981 120.570 0.206 0.000 2.452 106 I HA 0.116 4.288 4.170 0.004 0.000 0.287 106 I C 0.450 176.653 176.117 0.143 0.000 1.079 106 I CA -0.042 61.367 61.300 0.183 0.000 1.387 106 I CB 0.680 38.746 38.000 0.110 0.000 1.404 106 I HN 0.165 nan 8.210 nan 0.000 0.522 107 E N 7.737 128.039 120.200 0.171 0.000 2.185 107 E HA 0.416 4.768 4.350 0.004 0.000 0.261 107 E C -0.659 176.049 176.600 0.178 0.000 0.879 107 E CA -0.712 55.771 56.400 0.139 0.000 0.756 107 E CB 2.293 32.061 29.700 0.114 0.000 1.152 107 E HN 0.484 nan 8.360 nan 0.000 0.416 108 L N 2.947 124.261 121.223 0.152 0.000 2.416 108 L HA 0.220 4.563 4.340 0.004 0.000 0.272 108 L C 0.094 177.047 176.870 0.138 0.000 1.161 108 L CA -0.525 54.423 54.840 0.180 0.000 0.845 108 L CB 0.207 42.345 42.059 0.132 0.000 1.119 108 L HN 0.271 nan 8.230 nan 0.000 0.464 109 L N 4.357 125.677 121.223 0.161 0.000 2.319 109 L HA 0.305 4.647 4.340 0.004 0.000 0.281 109 L C 0.475 177.413 176.870 0.114 0.000 1.005 109 L CA -0.229 54.699 54.840 0.148 0.000 0.828 109 L CB 1.729 43.921 42.059 0.223 0.000 1.227 109 L HN 0.469 nan 8.230 nan 0.000 0.415 110 V N 0.990 120.943 119.914 0.064 0.000 3.125 110 V HA 0.358 4.480 4.120 0.004 0.000 0.249 110 V C 0.736 176.879 176.094 0.080 0.000 1.113 110 V CA 0.306 62.610 62.300 0.006 0.000 1.106 110 V CB -0.519 31.303 31.823 -0.001 0.000 0.768 110 V HN 0.670 nan 8.190 nan 0.000 0.468 111 K N 0.491 120.952 120.400 0.102 0.000 2.471 111 K HA 0.447 4.770 4.320 0.004 0.000 0.252 111 K C -2.391 174.203 176.600 -0.010 0.000 0.938 111 K CA -2.012 54.313 56.287 0.062 0.000 0.796 111 K CB 2.869 35.370 32.500 0.002 0.000 1.161 111 K HN -0.099 nan 8.250 nan 0.000 0.425 112 P HA -0.205 nan 4.420 nan 0.000 0.218 112 P C 0.264 177.442 177.300 -0.204 0.000 1.146 112 P CA 1.304 64.159 63.100 -0.408 0.000 0.813 112 P CB 0.190 31.291 31.700 -0.998 0.000 0.778 113 D N -1.673 118.638 120.400 -0.147 0.000 2.325 113 D HA -0.057 4.586 4.640 0.004 0.000 0.225 113 D C 1.239 177.480 176.300 -0.099 0.000 1.096 113 D CA 0.358 54.293 54.000 -0.109 0.000 0.844 113 D CB -0.690 40.057 40.800 -0.087 0.000 0.925 113 D HN 0.231 nan 8.370 nan 0.000 0.513 114 Q N -0.169 119.577 119.800 -0.090 0.000 2.282 114 Q HA 0.121 4.464 4.340 0.004 0.000 0.206 114 Q C 1.824 177.752 176.000 -0.120 0.000 0.878 114 Q CA -0.123 55.630 55.803 -0.083 0.000 0.944 114 Q CB 0.962 29.673 28.738 -0.043 0.000 1.100 114 Q HN 0.145 nan 8.270 nan 0.000 0.509 115 V N 1.347 121.159 119.914 -0.171 0.000 2.688 115 V HA -0.290 3.832 4.120 0.004 0.000 0.256 115 V C 2.033 177.919 176.094 -0.347 0.000 1.084 115 V CA 2.133 64.255 62.300 -0.296 0.000 1.103 115 V CB -0.089 31.429 31.823 -0.510 0.000 0.688 115 V HN 0.414 nan 8.190 nan 0.000 0.480 116 E N 0.679 120.709 120.200 -0.283 0.000 2.077 116 E HA -0.272 4.081 4.350 0.004 0.000 0.193 116 E C 2.192 178.652 176.600 -0.232 0.000 0.989 116 E CA 1.599 57.831 56.400 -0.279 0.000 0.800 116 E CB -0.184 29.374 29.700 -0.236 0.000 0.746 116 E HN 0.826 nan 8.360 nan 0.000 0.452 117 K N 0.248 120.544 120.400 -0.172 0.000 2.362 117 K HA -0.087 4.235 4.320 0.004 0.000 0.200 117 K C 1.819 178.355 176.600 -0.108 0.000 1.046 117 K CA 0.912 57.122 56.287 -0.129 0.000 0.952 117 K CB -0.065 32.382 32.500 -0.087 0.000 0.753 117 K HN 0.241 nan 8.250 nan 0.000 0.466 118 L N 1.017 122.162 121.223 -0.129 0.000 2.567 118 L HA 0.214 4.556 4.340 0.004 0.000 0.225 118 L C 0.910 177.708 176.870 -0.120 0.000 1.119 118 L CA -0.146 54.638 54.840 -0.094 0.000 0.871 118 L CB -0.072 41.944 42.059 -0.073 0.000 1.036 118 L HN 0.106 nan 8.230 nan 0.000 0.459 119 L N -0.436 120.670 121.223 -0.195 0.000 2.400 119 L HA 0.377 4.719 4.340 0.004 0.000 0.264 119 L C -1.935 174.799 176.870 -0.226 0.000 1.061 119 L CA -1.981 52.725 54.840 -0.222 0.000 0.799 119 L CB 0.516 42.394 42.059 -0.303 0.000 1.240 119 L HN -0.240 nan 8.230 nan 0.000 0.461 120 P HA -0.133 nan 4.420 nan 0.000 0.264 120 P C -0.196 176.979 177.300 -0.208 0.000 1.179 120 P CA 0.378 63.283 63.100 -0.326 0.000 0.763 120 P CB 0.292 31.505 31.700 -0.813 0.000 0.806 121 Y N 2.116 122.306 120.300 -0.183 0.000 2.145 121 Y HA -0.136 4.416 4.550 0.004 0.000 0.286 121 Y C 0.569 176.381 175.900 -0.146 0.000 1.145 121 Y CA 1.626 59.642 58.100 -0.140 0.000 1.148 121 Y CB 0.228 38.641 38.460 -0.079 0.000 0.981 121 Y HN 0.279 nan 8.280 nan 0.000 0.507 122 D N 0.346 120.826 120.400 0.133 0.000 2.460 122 D HA 0.156 4.799 4.640 0.004 0.000 0.232 122 D C 0.284 176.589 176.300 0.007 0.000 1.079 122 D CA -0.133 53.911 54.000 0.073 0.000 0.864 122 D CB 1.397 42.295 40.800 0.164 0.000 1.048 122 D HN 0.351 nan 8.370 nan 0.000 0.523 123 K N 0.886 121.182 120.400 -0.174 0.000 2.418 123 K HA 0.053 4.376 4.320 0.004 0.000 0.195 123 K C 1.863 178.468 176.600 0.008 0.000 1.035 123 K CA 0.112 56.238 56.287 -0.269 0.000 1.003 123 K CB 0.361 32.324 32.500 -0.895 0.000 0.793 123 K HN 0.254 nan 8.250 nan 0.000 0.494 124 A N 1.670 124.506 122.820 0.028 0.000 1.997 124 A HA -0.185 4.138 4.320 0.004 0.000 0.221 124 A C 1.718 179.390 177.584 0.148 0.000 1.172 124 A CA 1.525 53.609 52.037 0.078 0.000 0.645 124 A CB -0.146 18.884 19.000 0.050 0.000 0.813 124 A HN 0.091 nan 8.150 nan 0.000 0.454 125 R N -1.794 118.828 120.500 0.203 0.000 2.393 125 R HA 0.325 4.668 4.340 0.004 0.000 0.244 125 R C -1.062 175.308 176.300 0.117 0.000 0.920 125 R CA -0.340 55.842 56.100 0.137 0.000 1.076 125 R CB -0.512 29.820 30.300 0.053 0.000 1.119 125 R HN 0.448 nan 8.270 nan 0.000 0.524 126 F N 0.344 120.387 119.950 0.154 0.000 2.421 126 F HA 0.511 5.041 4.527 0.004 0.000 0.337 126 F C 0.622 176.579 175.800 0.262 0.000 1.105 126 F CA -1.363 56.764 58.000 0.212 0.000 1.049 126 F CB 1.272 40.460 39.000 0.314 0.000 1.139 126 F HN -0.117 nan 8.300 nan 0.000 0.479 127 A N 3.608 126.586 122.820 0.264 0.000 2.366 127 A HA 0.301 4.624 4.320 0.004 0.000 0.272 127 A C -1.391 176.248 177.584 0.092 0.000 1.135 127 A CA -0.321 51.816 52.037 0.167 0.000 0.804 127 A CB -0.260 18.775 19.000 0.058 0.000 1.064 127 A HN 0.675 nan 8.150 nan 0.000 0.499 128 Y N 4.471 124.740 120.300 -0.052 0.000 2.383 128 Y HA 0.458 5.011 4.550 0.004 0.000 0.344 128 Y C -0.479 175.341 175.900 -0.134 0.000 0.986 128 Y CA -1.083 56.862 58.100 -0.257 0.000 1.175 128 Y CB 0.585 38.844 38.460 -0.335 0.000 1.152 128 Y HN 0.466 nan 8.280 nan 0.000 0.511 129 I N 7.553 127.648 120.570 -0.791 0.000 2.412 129 I HA 0.564 4.737 4.170 0.004 0.000 0.279 129 I C 0.386 176.080 176.117 -0.706 0.000 1.063 129 I CA -0.226 60.745 61.300 -0.548 0.000 1.193 129 I CB 0.115 37.965 38.000 -0.250 0.000 1.370 129 I HN 0.832 nan 8.210 nan 0.000 0.479 130 G N 4.222 112.557 108.800 -0.775 0.000 2.441 130 G HA2 0.220 4.182 3.960 0.004 0.000 0.294 130 G HA3 0.220 4.182 3.960 0.004 0.000 0.294 130 G C 0.020 174.895 174.900 -0.042 0.000 1.393 130 G CA -0.352 44.492 45.100 -0.427 0.000 0.796 130 G HN 0.410 nan 8.290 nan 0.000 0.494 131 E N -1.330 118.891 120.200 0.035 0.000 2.190 131 E HA 0.055 4.408 4.350 0.004 0.000 0.191 131 E C -0.027 176.515 176.600 -0.098 0.000 0.978 131 E CA 0.300 56.638 56.400 -0.103 0.000 0.839 131 E CB 0.042 29.520 29.700 -0.369 0.000 0.787 131 E HN 0.432 nan 8.360 nan 0.000 0.473 132 Y N 1.808 122.246 120.300 0.231 0.000 2.724 132 Y HA 0.111 4.664 4.550 0.004 0.000 0.354 132 Y C 1.141 177.095 175.900 0.090 0.000 1.270 132 Y CA -0.185 58.017 58.100 0.172 0.000 1.902 132 Y CB -0.250 38.332 38.460 0.203 0.000 1.981 132 Y HN 0.081 nan 8.280 nan 0.000 0.428 133 L N -0.466 120.852 121.223 0.160 0.000 2.051 133 L HA -0.280 4.063 4.340 0.004 0.000 0.214 133 L C 2.125 179.002 176.870 0.011 0.000 1.076 133 L CA 1.648 56.526 54.840 0.063 0.000 0.758 133 L CB -0.281 41.824 42.059 0.076 0.000 0.890 133 L HN 0.493 nan 8.230 nan 0.000 0.433 134 E N -0.191 120.045 120.200 0.060 0.000 2.051 134 E HA -0.198 4.155 4.350 0.004 0.000 0.192 134 E C 2.302 178.930 176.600 0.046 0.000 0.991 134 E CA 1.479 57.911 56.400 0.054 0.000 0.799 134 E CB -0.081 29.663 29.700 0.073 0.000 0.748 134 E HN 0.245 nan 8.360 nan 0.000 0.449 135 V N 1.144 121.110 119.914 0.087 0.000 2.343 135 V HA -0.293 3.829 4.120 0.004 0.000 0.247 135 V C 2.242 178.349 176.094 0.022 0.000 1.051 135 V CA 1.840 64.186 62.300 0.076 0.000 1.036 135 V CB -0.699 31.212 31.823 0.147 0.000 0.654 135 V HN 0.344 nan 8.190 nan 0.000 0.451 136 A N -0.901 121.834 122.820 -0.143 0.000 1.858 136 A HA -0.304 4.018 4.320 0.004 0.000 0.216 136 A C 2.164 179.786 177.584 0.063 0.000 1.190 136 A CA 2.014 53.915 52.037 -0.227 0.000 0.617 136 A CB -0.592 17.679 19.000 -1.215 0.000 0.827 136 A HN 0.564 nan 8.150 nan 0.000 0.443 137 Q N -0.769 119.027 119.800 -0.006 0.000 2.181 137 Q HA -0.136 4.207 4.340 0.004 0.000 0.205 137 Q C 2.258 178.264 176.000 0.011 0.000 0.980 137 Q CA 1.533 57.355 55.803 0.031 0.000 0.862 137 Q CB -0.365 28.385 28.738 0.021 0.000 0.905 137 Q HN 0.716 nan 8.270 nan 0.000 0.429 138 A N 0.060 122.883 122.820 0.005 0.000 1.929 138 A HA -0.090 4.233 4.320 0.004 0.000 0.216 138 A C 1.840 179.391 177.584 -0.055 0.000 1.176 138 A CA 0.826 52.851 52.037 -0.020 0.000 0.628 138 A CB -0.375 18.617 19.000 -0.012 0.000 0.816 138 A HN 0.327 nan 8.150 nan 0.000 0.444 139 L N -1.278 119.921 121.223 -0.040 0.000 2.551 139 L HA 0.115 4.457 4.340 0.004 0.000 0.228 139 L C 1.770 178.474 176.870 -0.276 0.000 1.153 139 L CA 0.767 55.526 54.840 -0.135 0.000 0.851 139 L CB -0.098 41.928 42.059 -0.055 0.000 0.959 139 L HN 0.610 nan 8.230 nan 0.000 0.451 140 G N -1.492 107.195 108.800 -0.188 0.000 2.211 140 G HA2 -0.242 3.720 3.960 0.004 0.000 0.201 140 G HA3 -0.242 3.720 3.960 0.004 0.000 0.201 140 G C 0.177 174.944 174.900 -0.222 0.000 0.997 140 G CA -0.670 44.288 45.100 -0.236 0.000 0.652 140 G HN 0.096 nan 8.290 nan 0.000 0.500 141 F N 1.386 121.314 119.950 -0.038 0.000 2.506 141 F HA 0.502 5.032 4.527 0.004 0.000 0.351 141 F C 1.601 177.417 175.800 0.027 0.000 1.136 141 F CA 0.825 58.839 58.000 0.025 0.000 1.298 141 F CB 0.717 39.744 39.000 0.045 0.000 1.145 141 F HN 0.147 nan 8.300 nan 0.000 0.593 142 E N 1.000 121.350 120.200 0.250 0.000 2.441 142 E HA 0.191 4.543 4.350 0.004 0.000 0.212 142 E C -0.351 176.346 176.600 0.161 0.000 0.840 142 E CA 0.038 56.531 56.400 0.155 0.000 1.143 142 E CB 0.431 30.192 29.700 0.101 0.000 1.153 142 E HN 0.368 nan 8.360 nan 0.000 0.539 143 L N 2.811 124.157 121.223 0.205 0.000 2.268 143 L HA 0.293 4.636 4.340 0.004 0.000 0.289 143 L C -0.377 176.611 176.870 0.198 0.000 1.064 143 L CA -0.325 54.616 54.840 0.168 0.000 0.824 143 L CB 0.354 42.504 42.059 0.151 0.000 1.202 143 L HN -0.033 nan 8.230 nan 0.000 0.433 144 M N 3.898 123.598 119.600 0.167 0.000 2.084 144 M HA 0.176 4.658 4.480 0.004 0.000 0.351 144 M C 0.260 176.640 176.300 0.133 0.000 1.240 144 M CA -0.364 55.054 55.300 0.197 0.000 1.083 144 M CB 0.431 33.129 32.600 0.163 0.000 1.593 144 M HN 0.474 nan 8.290 nan 0.000 0.463 145 N N 2.055 120.820 118.700 0.108 0.000 2.696 145 N HA -0.160 4.583 4.740 0.004 0.000 0.271 145 N C -2.459 173.082 175.510 0.053 0.000 0.997 145 N CA 0.309 53.386 53.050 0.046 0.000 0.801 145 N CB -1.311 37.198 38.487 0.036 0.000 0.913 145 N HN 0.405 nan 8.380 nan 0.000 0.557 146 P HA -0.015 nan 4.420 nan 0.000 0.260 146 P C 1.163 178.488 177.300 0.042 0.000 1.185 146 P CA 0.047 63.177 63.100 0.050 0.000 0.763 146 P CB 0.616 32.345 31.700 0.048 0.000 0.776 147 E N 4.828 125.049 120.200 0.036 0.000 2.147 147 E HA -0.211 4.141 4.350 0.004 0.000 0.199 147 E C -0.794 175.825 176.600 0.032 0.000 1.005 147 E CA 2.144 58.563 56.400 0.031 0.000 0.810 147 E CB -1.462 28.253 29.700 0.024 0.000 0.736 147 E HN 0.479 nan 8.360 nan 0.000 0.460 148 P HA -0.101 nan 4.420 nan 0.000 0.216 148 P C 1.649 178.989 177.300 0.065 0.000 1.153 148 P CA 0.974 64.091 63.100 0.028 0.000 0.848 148 P CB 0.081 31.783 31.700 0.002 0.000 0.787 149 V N -1.287 118.666 119.914 0.066 0.000 2.453 149 V HA -0.189 3.933 4.120 0.004 0.000 0.247 149 V C 2.333 178.556 176.094 0.215 0.000 1.048 149 V CA 1.487 63.864 62.300 0.128 0.000 1.049 149 V CB -1.116 30.790 31.823 0.138 0.000 0.672 149 V HN 0.069 nan 8.190 nan 0.000 0.457 150 M N 0.644 120.297 119.600 0.090 0.000 2.086 150 M HA -0.152 4.330 4.480 0.004 0.000 0.261 150 M C 2.009 178.211 176.300 -0.164 0.000 1.067 150 M CA 1.762 57.008 55.300 -0.091 0.000 1.116 150 M CB -1.666 30.879 32.600 -0.091 0.000 1.348 150 M HN 0.476 nan 8.290 nan 0.000 0.407 151 N N -0.448 118.266 118.700 0.024 0.000 2.223 151 N HA -0.164 4.579 4.740 0.004 0.000 0.185 151 N C 1.655 177.258 175.510 0.154 0.000 1.016 151 N CA 0.798 53.905 53.050 0.095 0.000 0.863 151 N CB -0.211 38.305 38.487 0.047 0.000 0.983 151 N HN 0.121 nan 8.380 nan 0.000 0.429 152 F N 1.212 121.184 119.950 0.037 0.000 2.031 152 F HA -0.230 4.299 4.527 0.004 0.000 0.295 152 F C 1.842 177.765 175.800 0.205 0.000 1.133 152 F CA 1.496 59.538 58.000 0.069 0.000 1.188 152 F CB -0.517 38.423 39.000 -0.099 0.000 0.974 152 F HN -0.028 nan 8.300 nan 0.000 0.473 153 Y N 0.034 120.535 120.300 0.335 0.000 2.165 153 Y HA -0.254 4.298 4.550 0.004 0.000 0.286 153 Y C 2.719 178.725 175.900 0.177 0.000 1.155 153 Y CA 2.157 60.397 58.100 0.233 0.000 1.164 153 Y CB -1.281 37.316 38.460 0.229 0.000 0.978 153 Y HN 0.290 nan 8.280 nan 0.000 0.513 154 H N -2.755 116.462 119.070 0.245 0.000 2.353 154 H HA -0.251 4.308 4.556 0.004 0.000 0.300 154 H C 1.948 177.270 175.328 -0.009 0.000 1.090 154 H CA 1.229 57.334 56.048 0.095 0.000 1.327 154 H CB -0.369 29.441 29.762 0.081 0.000 1.383 154 H HN 0.346 nan 8.280 nan 0.000 0.508 155 Y N 1.427 121.734 120.300 0.011 0.000 2.081 155 Y HA -0.313 4.239 4.550 0.004 0.000 0.280 155 Y C 2.162 177.932 175.900 -0.217 0.000 1.163 155 Y CA 2.057 60.054 58.100 -0.172 0.000 1.135 155 Y CB -0.497 37.763 38.460 -0.334 0.000 0.970 155 Y HN 0.261 nan 8.280 nan 0.000 0.498 156 H N -0.757 118.229 119.070 -0.139 0.000 2.495 156 H HA 0.033 4.591 4.556 0.004 0.000 0.287 156 H C 2.142 177.444 175.328 -0.044 0.000 1.033 156 H CA 0.919 56.916 56.048 -0.085 0.000 1.307 156 H CB -0.025 29.664 29.762 -0.122 0.000 1.401 156 H HN 0.130 nan 8.280 nan 0.000 0.555 157 R N 0.549 121.066 120.500 0.029 0.000 2.249 157 R HA -0.040 4.302 4.340 0.004 0.000 0.230 157 R C 1.955 178.158 176.300 -0.161 0.000 1.121 157 R CA 0.839 56.936 56.100 -0.006 0.000 0.997 157 R CB -0.257 30.062 30.300 0.032 0.000 0.867 157 R HN 0.377 nan 8.270 nan 0.000 0.465 158 A N -0.314 122.274 122.820 -0.386 0.000 2.119 158 A HA -0.069 4.254 4.320 0.004 0.000 0.216 158 A C 0.115 177.240 177.584 -0.765 0.000 1.152 158 A CA 0.535 52.149 52.037 -0.705 0.000 0.708 158 A CB -0.011 18.344 19.000 -1.075 0.000 0.805 158 A HN 0.169 nan 8.150 nan 0.000 0.460 159 Y N 0.626 120.808 120.300 -0.197 0.000 2.504 159 Y HA 0.465 5.018 4.550 0.004 0.000 0.339 159 Y C -0.023 175.852 175.900 -0.041 0.000 0.974 159 Y CA -1.026 57.011 58.100 -0.105 0.000 1.232 159 Y CB 0.759 39.165 38.460 -0.090 0.000 1.108 159 Y HN -0.078 nan 8.280 nan 0.000 0.509 160 K N 2.025 122.448 120.400 0.037 0.000 2.322 160 K HA 0.202 4.525 4.320 0.004 0.000 0.283 160 K C 0.574 177.232 176.600 0.096 0.000 1.042 160 K CA -0.314 56.013 56.287 0.066 0.000 0.958 160 K CB 0.425 32.933 32.500 0.014 0.000 0.984 160 K HN 0.679 nan 8.250 nan 0.000 0.473 161 T N -0.178 114.458 114.554 0.136 0.000 2.698 161 T HA 0.037 4.389 4.350 0.004 0.000 0.295 161 T C 1.051 175.831 174.700 0.133 0.000 1.007 161 T CA -0.439 61.749 62.100 0.147 0.000 0.980 161 T CB 0.534 69.538 68.868 0.226 0.000 1.036 161 T HN 0.376 nan 8.240 nan 0.000 0.526 162 Q N -0.531 119.351 119.800 0.137 0.000 2.119 162 Q HA -0.065 4.278 4.340 0.004 0.000 0.201 162 Q C 1.901 177.961 176.000 0.100 0.000 0.972 162 Q CA 1.493 57.360 55.803 0.107 0.000 0.847 162 Q CB -0.756 28.043 28.738 0.101 0.000 0.903 162 Q HN 0.912 nan 8.270 nan 0.000 0.433 163 Y N 2.086 122.418 120.300 0.052 0.000 2.181 163 Y HA -0.193 4.359 4.550 0.004 0.000 0.288 163 Y C 1.864 177.691 175.900 -0.122 0.000 1.146 163 Y CA 1.800 59.905 58.100 0.008 0.000 1.164 163 Y CB -0.052 38.434 38.460 0.043 0.000 0.982 163 Y HN 0.143 nan 8.280 nan 0.000 0.515 164 E N 0.268 120.302 120.200 -0.277 0.000 2.077 164 E HA -0.213 4.140 4.350 0.004 0.000 0.193 164 E C 2.235 178.482 176.600 -0.589 0.000 0.989 164 E CA 1.609 57.590 56.400 -0.698 0.000 0.800 164 E CB -0.328 29.264 29.700 -0.181 0.000 0.746 164 E HN 0.509 nan 8.360 nan 0.000 0.452 165 L N 0.444 121.517 121.223 -0.250 0.000 2.093 165 L HA -0.151 4.192 4.340 0.004 0.000 0.208 165 L C 2.562 179.332 176.870 -0.165 0.000 1.085 165 L CA 0.843 55.590 54.840 -0.155 0.000 0.755 165 L CB -0.432 41.606 42.059 -0.034 0.000 0.904 165 L HN 0.151 nan 8.230 nan 0.000 0.435 166 A N -0.854 121.856 122.820 -0.183 0.000 1.898 166 A HA -0.200 4.123 4.320 0.004 0.000 0.216 166 A C 2.421 179.880 177.584 -0.209 0.000 1.181 166 A CA 1.584 53.530 52.037 -0.151 0.000 0.620 166 A CB -1.064 17.878 19.000 -0.098 0.000 0.819 166 A HN 0.496 nan 8.150 nan 0.000 0.442 167 C N -0.692 118.406 119.300 -0.338 0.000 2.413 167 C HA -0.159 4.304 4.460 0.004 0.000 0.276 167 C C 2.893 177.833 174.990 -0.083 0.000 1.236 167 C CA 1.467 60.381 59.018 -0.172 0.000 1.735 167 C CB -1.189 26.207 27.740 -0.574 0.000 2.031 167 C HN 0.623 nan 8.230 nan 0.000 0.474 168 M N -0.042 119.437 119.600 -0.202 0.000 2.279 168 M HA -0.129 4.353 4.480 0.004 0.000 0.264 168 M C 2.380 178.659 176.300 -0.035 0.000 1.062 168 M CA 1.440 56.713 55.300 -0.044 0.000 1.099 168 M CB -0.617 31.953 32.600 -0.050 0.000 1.394 168 M HN 0.450 nan 8.290 nan 0.000 0.426 169 R N -0.022 120.426 120.500 -0.087 0.000 2.075 169 R HA -0.151 4.191 4.340 0.004 0.000 0.232 169 R C 2.087 178.317 176.300 -0.117 0.000 1.126 169 R CA 1.275 57.328 56.100 -0.079 0.000 0.963 169 R CB -0.356 29.895 30.300 -0.082 0.000 0.858 169 R HN 0.247 nan 8.270 nan 0.000 0.435 170 E N 1.249 121.313 120.200 -0.226 0.000 2.077 170 E HA -0.137 4.215 4.350 0.004 0.000 0.193 170 E C 1.827 178.316 176.600 -0.184 0.000 0.989 170 E CA 1.642 57.805 56.400 -0.395 0.000 0.800 170 E CB -0.175 28.854 29.700 -1.119 0.000 0.746 170 E HN 0.309 nan 8.360 nan 0.000 0.452 171 A N 0.645 123.461 122.820 -0.006 0.000 1.933 171 A HA -0.203 4.120 4.320 0.004 0.000 0.218 171 A C 2.159 179.784 177.584 0.068 0.000 1.175 171 A CA 1.633 53.745 52.037 0.126 0.000 0.628 171 A CB -0.701 18.430 19.000 0.217 0.000 0.814 171 A HN 0.316 nan 8.150 nan 0.000 0.444 172 N N -0.533 118.189 118.700 0.037 0.000 2.188 172 N HA -0.152 4.590 4.740 0.004 0.000 0.184 172 N C 1.878 177.398 175.510 0.018 0.000 1.018 172 N CA 1.430 54.504 53.050 0.040 0.000 0.858 172 N CB -0.134 38.367 38.487 0.024 0.000 0.989 172 N HN 0.638 nan 8.380 nan 0.000 0.426 173 K N 1.239 121.627 120.400 -0.021 0.000 2.026 173 K HA -0.087 4.235 4.320 0.004 0.000 0.208 173 K C 2.075 178.659 176.600 -0.027 0.000 1.048 173 K CA 1.001 57.269 56.287 -0.031 0.000 0.929 173 K CB -0.059 32.399 32.500 -0.069 0.000 0.713 173 K HN 0.093 nan 8.250 nan 0.000 0.439 174 I N 0.987 121.537 120.570 -0.033 0.000 2.226 174 I HA -0.231 3.941 4.170 0.004 0.000 0.245 174 I C 2.491 178.545 176.117 -0.104 0.000 1.100 174 I CA 1.135 62.403 61.300 -0.054 0.000 1.374 174 I CB -0.353 37.637 38.000 -0.017 0.000 1.057 174 I HN 0.259 nan 8.210 nan 0.000 0.413 175 A N 0.618 123.418 122.820 -0.032 0.000 1.972 175 A HA -0.161 4.162 4.320 0.004 0.000 0.219 175 A C 2.412 180.082 177.584 0.143 0.000 1.169 175 A CA 1.950 54.020 52.037 0.055 0.000 0.635 175 A CB -0.944 18.182 19.000 0.209 0.000 0.810 175 A HN 0.401 nan 8.150 nan 0.000 0.446 176 V N -2.552 117.424 119.914 0.103 0.000 2.719 176 V HA -0.207 3.916 4.120 0.004 0.000 0.252 176 V C 1.981 178.121 176.094 0.076 0.000 1.065 176 V CA 1.903 64.285 62.300 0.137 0.000 1.086 176 V CB -1.053 30.816 31.823 0.077 0.000 0.700 176 V HN 0.586 nan 8.190 nan 0.000 0.467 177 Q N 1.303 121.094 119.800 -0.015 0.000 2.152 177 Q HA -0.101 4.241 4.340 0.004 0.000 0.206 177 Q C 2.262 178.199 176.000 -0.104 0.000 0.985 177 Q CA 2.045 57.819 55.803 -0.049 0.000 0.863 177 Q CB -0.533 28.158 28.738 -0.078 0.000 0.904 177 Q HN 0.780 nan 8.270 nan 0.000 0.422 178 G N -0.879 107.756 108.800 -0.275 0.000 2.539 178 G HA2 -0.156 3.806 3.960 0.004 0.000 0.215 178 G HA3 -0.156 3.806 3.960 0.004 0.000 0.215 178 G C 1.065 175.862 174.900 -0.172 0.000 1.141 178 G CA 0.053 44.830 45.100 -0.537 0.000 0.806 178 G HN 0.325 nan 8.290 nan 0.000 0.533 179 H N 0.516 119.624 119.070 0.064 0.000 2.495 179 H HA 0.104 4.662 4.556 0.004 0.000 0.287 179 H C 2.184 177.655 175.328 0.238 0.000 1.033 179 H CA 0.964 57.183 56.048 0.285 0.000 1.307 179 H CB 0.436 30.356 29.762 0.263 0.000 1.401 179 H HN 0.375 nan 8.280 nan 0.000 0.555 180 K N 0.001 120.553 120.400 0.253 0.000 2.128 180 K HA 0.087 4.410 4.320 0.004 0.000 0.202 180 K C 2.375 179.073 176.600 0.163 0.000 1.050 180 K CA 0.663 57.079 56.287 0.214 0.000 0.966 180 K CB 0.232 32.823 32.500 0.152 0.000 0.759 180 K HN 0.048 nan 8.250 nan 0.000 0.454 181 A N 1.721 124.600 122.820 0.098 0.000 1.933 181 A HA -0.105 4.217 4.320 0.004 0.000 0.218 181 A C 2.348 179.990 177.584 0.096 0.000 1.175 181 A CA 1.854 53.931 52.037 0.067 0.000 0.628 181 A CB -0.623 18.380 19.000 0.004 0.000 0.814 181 A HN 0.316 nan 8.150 nan 0.000 0.444 182 A N -0.742 122.167 122.820 0.149 0.000 2.015 182 A HA -0.091 4.231 4.320 0.004 0.000 0.219 182 A C 2.234 179.935 177.584 0.195 0.000 1.163 182 A CA 1.388 53.542 52.037 0.196 0.000 0.646 182 A CB -0.438 18.762 19.000 0.334 0.000 0.806 182 A HN 0.500 nan 8.150 nan 0.000 0.448 183 R N 0.072 120.695 120.500 0.206 0.000 2.070 183 R HA -0.143 4.199 4.340 0.004 0.000 0.227 183 R C 1.483 177.875 176.300 0.153 0.000 1.147 183 R CA 1.835 57.989 56.100 0.090 0.000 0.924 183 R CB -0.625 29.769 30.300 0.158 0.000 0.827 183 R HN 0.412 nan 8.270 nan 0.000 0.431 184 D N 0.615 121.151 120.400 0.227 0.000 2.191 184 D HA -0.237 4.405 4.640 0.004 0.000 0.190 184 D C 1.689 178.078 176.300 0.149 0.000 1.007 184 D CA 1.882 56.021 54.000 0.231 0.000 0.865 184 D CB -0.448 40.435 40.800 0.139 0.000 0.929 184 D HN 0.431 nan 8.370 nan 0.000 0.447 185 A N 0.265 123.125 122.820 0.067 0.000 1.933 185 A HA -0.172 4.151 4.320 0.004 0.000 0.218 185 A C 2.108 179.663 177.584 -0.049 0.000 1.175 185 A CA 1.359 53.397 52.037 0.002 0.000 0.628 185 A CB -0.948 18.038 19.000 -0.024 0.000 0.814 185 A HN 0.290 nan 8.150 nan 0.000 0.444 186 F N -0.081 119.670 119.950 -0.332 0.000 2.102 186 F HA -0.137 4.393 4.527 0.006 0.000 0.298 186 F C 1.739 177.451 175.800 -0.147 0.000 1.105 186 F CA 1.469 59.173 58.000 -0.494 0.000 1.239 186 F CB -0.570 37.837 39.000 -0.988 0.000 0.991 186 F HN 0.179 nan 8.300 nan 0.000 0.474 187 F N 1.057 120.905 119.950 -0.170 0.000 2.293 187 F HA -0.119 4.408 4.527 0.000 0.000 0.300 187 F C 2.368 178.114 175.800 -0.091 0.000 1.086 187 F CA 1.373 59.253 58.000 -0.200 0.000 1.375 187 F CB -1.183 37.749 39.000 -0.114 0.000 1.045 187 F HN 0.129 nan 8.300 nan 0.000 0.516 188 Q N -0.277 119.559 119.800 0.060 0.000 2.482 188 Q HA 0.152 4.494 4.340 0.004 0.000 0.209 188 Q C 1.617 177.541 176.000 -0.125 0.000 0.961 188 Q CA 0.611 56.413 55.803 -0.002 0.000 0.945 188 Q CB -0.172 28.566 28.738 -0.001 0.000 1.012 188 Q HN 0.455 nan 8.270 nan 0.000 0.515 189 G N 1.382 110.010 108.800 -0.287 0.000 2.176 189 G HA2 -0.234 3.728 3.960 0.004 0.000 0.252 189 G HA3 -0.234 3.728 3.960 0.004 0.000 0.252 189 G C -0.042 174.662 174.900 -0.328 0.000 1.024 189 G CA -0.083 44.540 45.100 -0.795 0.000 0.755 189 G HN 0.033 nan 8.290 nan 0.000 0.507 190 K N 0.607 120.963 120.400 -0.073 0.000 2.132 190 K HA 0.523 4.845 4.320 0.004 0.000 0.240 190 K C 1.374 178.057 176.600 0.138 0.000 1.036 190 K CA 0.312 56.617 56.287 0.030 0.000 0.888 190 K CB 0.633 33.132 32.500 -0.002 0.000 1.071 190 K HN 0.644 nan 8.250 nan 0.000 0.502 191 S N -0.476 115.291 115.700 0.112 0.000 2.634 191 S HA 0.105 4.577 4.470 0.004 0.000 0.261 191 S C 1.101 175.759 174.600 0.097 0.000 1.271 191 S CA -0.423 57.849 58.200 0.121 0.000 0.985 191 S CB 0.745 64.029 63.200 0.140 0.000 0.968 191 S HN 0.491 nan 8.310 nan 0.000 0.568 192 E N -0.152 120.131 120.200 0.139 0.000 2.058 192 E HA -0.125 4.227 4.350 0.004 0.000 0.194 192 E C 1.604 178.254 176.600 0.083 0.000 0.997 192 E CA 1.397 57.904 56.400 0.179 0.000 0.801 192 E CB -0.324 29.582 29.700 0.345 0.000 0.746 192 E HN 0.719 nan 8.360 nan 0.000 0.450 193 F N 2.242 122.180 119.950 -0.020 0.000 2.102 193 F HA -0.184 4.344 4.527 0.002 0.000 0.298 193 F C 1.979 177.680 175.800 -0.164 0.000 1.105 193 F CA 1.637 59.543 58.000 -0.156 0.000 1.239 193 F CB 0.025 38.991 39.000 -0.056 0.000 0.991 193 F HN -0.066 nan 8.300 nan 0.000 0.474 194 E N 0.465 120.648 120.200 -0.029 0.000 2.077 194 E HA -0.209 4.143 4.350 0.004 0.000 0.193 194 E C 2.327 178.820 176.600 -0.177 0.000 0.989 194 E CA 1.762 58.100 56.400 -0.104 0.000 0.800 194 E CB -0.336 29.382 29.700 0.030 0.000 0.746 194 E HN 0.498 nan 8.360 nan 0.000 0.452 195 I N 1.206 121.696 120.570 -0.135 0.000 2.179 195 I HA -0.301 3.872 4.170 0.004 0.000 0.242 195 I C 2.761 178.789 176.117 -0.149 0.000 1.088 195 I CA 1.201 62.434 61.300 -0.112 0.000 1.357 195 I CB -0.250 37.683 38.000 -0.112 0.000 1.051 195 I HN 0.072 nan 8.210 nan 0.000 0.409 196 Q N 0.901 120.513 119.800 -0.314 0.000 2.135 196 Q HA -0.251 4.091 4.340 0.004 0.000 0.204 196 Q C 2.154 177.921 176.000 -0.389 0.000 0.981 196 Q CA 1.726 57.248 55.803 -0.469 0.000 0.856 196 Q CB -0.168 27.923 28.738 -1.078 0.000 0.902 196 Q HN 0.410 nan 8.270 nan 0.000 0.425 197 Q N -0.412 119.100 119.800 -0.482 0.000 2.119 197 Q HA 0.000 4.342 4.340 0.004 0.000 0.201 197 Q C 2.043 177.941 176.000 -0.169 0.000 0.972 197 Q CA 1.440 57.021 55.803 -0.370 0.000 0.847 197 Q CB -0.585 27.884 28.738 -0.448 0.000 0.903 197 Q HN 0.528 nan 8.270 nan 0.000 0.433 198 A N 0.161 122.905 122.820 -0.125 0.000 1.877 198 A HA -0.217 4.105 4.320 0.004 0.000 0.216 198 A C 2.020 179.593 177.584 -0.018 0.000 1.186 198 A CA 1.434 53.439 52.037 -0.052 0.000 0.620 198 A CB -0.944 18.039 19.000 -0.028 0.000 0.822 198 A HN 0.399 nan 8.150 nan 0.000 0.443 199 Y N 0.464 120.690 120.300 -0.123 0.000 2.224 199 Y HA -0.152 4.401 4.550 0.004 0.000 0.289 199 Y C 1.958 177.792 175.900 -0.110 0.000 1.146 199 Y CA 1.752 59.782 58.100 -0.117 0.000 1.182 199 Y CB -0.235 38.132 38.460 -0.154 0.000 0.983 199 Y HN 0.221 nan 8.280 nan 0.000 0.524 200 L N -0.915 120.373 121.223 0.109 0.000 2.056 200 L HA -0.194 4.148 4.340 0.004 0.000 0.207 200 L C 2.386 179.256 176.870 -0.000 0.000 1.078 200 L CA 1.143 56.025 54.840 0.070 0.000 0.749 200 L CB -0.684 41.385 42.059 0.016 0.000 0.901 200 L HN 0.324 nan 8.230 nan 0.000 0.433 201 L N 0.211 121.414 121.223 -0.033 0.000 2.056 201 L HA -0.112 4.230 4.340 0.004 0.000 0.207 201 L C 2.533 179.377 176.870 -0.043 0.000 1.078 201 L CA 2.002 56.825 54.840 -0.029 0.000 0.749 201 L CB -0.618 41.421 42.059 -0.033 0.000 0.901 201 L HN 0.119 nan 8.230 nan 0.000 0.433 202 A N -1.420 121.345 122.820 -0.092 0.000 2.014 202 A HA -0.116 4.207 4.320 0.004 0.000 0.218 202 A C 2.147 179.643 177.584 -0.147 0.000 1.163 202 A CA 1.671 53.639 52.037 -0.116 0.000 0.652 202 A CB -1.050 17.861 19.000 -0.148 0.000 0.808 202 A HN 0.606 nan 8.150 nan 0.000 0.449 203 T N -3.906 110.525 114.554 -0.205 0.000 3.086 203 T HA 0.189 4.541 4.350 0.004 0.000 0.250 203 T C 0.555 175.313 174.700 0.098 0.000 1.074 203 T CA 0.513 62.503 62.100 -0.183 0.000 0.988 203 T CB -0.232 68.355 68.868 -0.468 0.000 0.988 203 T HN 0.523 nan 8.240 nan 0.000 0.530 204 Q N 0.462 120.308 119.800 0.077 0.000 2.457 204 Q HA -0.195 4.148 4.340 0.004 0.000 0.283 204 Q C -1.012 175.104 176.000 0.195 0.000 1.234 204 Q CA 0.606 56.478 55.803 0.115 0.000 0.877 204 Q CB -1.706 27.092 28.738 0.100 0.000 1.250 204 Q HN 0.738 nan 8.270 nan 0.000 0.481 205 H N -0.906 118.167 119.070 0.007 0.000 2.469 205 H HA 0.452 5.010 4.556 0.003 0.000 0.342 205 H C -0.182 175.161 175.328 0.025 0.000 1.115 205 H CA -0.349 55.716 56.048 0.029 0.000 1.204 205 H CB 1.521 31.314 29.762 0.052 0.000 1.492 205 H HN 0.031 nan 8.280 nan 0.000 0.499 206 S N 1.370 117.106 115.700 0.060 0.000 2.632 206 S HA 0.011 4.484 4.470 0.004 0.000 0.271 206 S C 1.538 176.177 174.600 0.065 0.000 1.260 206 S CA -0.753 57.474 58.200 0.046 0.000 1.010 206 S CB 1.274 64.484 63.200 0.018 0.000 0.965 206 S HN 0.840 nan 8.310 nan 0.000 0.534 207 E N 1.913 122.145 120.200 0.054 0.000 2.070 207 E HA -0.262 4.090 4.350 0.004 0.000 0.197 207 E C 0.908 177.537 176.600 0.050 0.000 1.004 207 E CA 1.633 58.067 56.400 0.056 0.000 0.805 207 E CB -0.184 29.555 29.700 0.065 0.000 0.744 207 E HN 0.631 nan 8.360 nan 0.000 0.451 208 N N 0.458 119.184 118.700 0.043 0.000 2.571 208 N HA -0.071 4.672 4.740 0.004 0.000 0.189 208 N C 0.709 176.228 175.510 0.016 0.000 1.154 208 N CA 0.635 53.703 53.050 0.031 0.000 0.907 208 N CB 0.226 38.736 38.487 0.038 0.000 0.977 208 N HN 0.181 nan 8.380 nan 0.000 0.449 209 D N 0.124 120.533 120.400 0.015 0.000 2.234 209 D HA -0.041 4.602 4.640 0.004 0.000 0.205 209 D C -0.006 176.341 176.300 0.079 0.000 0.962 209 D CA 0.631 54.615 54.000 -0.027 0.000 0.855 209 D CB -0.211 40.477 40.800 -0.187 0.000 0.951 209 D HN 0.480 nan 8.370 nan 0.000 0.500 210 N N 1.263 120.047 118.700 0.140 0.000 2.530 210 N HA 0.085 4.827 4.740 0.004 0.000 0.277 210 N C -1.737 173.762 175.510 -0.017 0.000 1.168 210 N CA -1.227 51.892 53.050 0.116 0.000 0.979 210 N CB 0.507 39.006 38.487 0.020 0.000 1.141 210 N HN -0.171 nan 8.380 nan 0.000 0.459 211 P HA -0.221 nan 4.420 nan 0.000 0.218 211 P C -0.664 176.699 177.300 0.106 0.000 1.150 211 P CA 1.859 64.993 63.100 0.058 0.000 0.841 211 P CB -0.244 31.561 31.700 0.174 0.000 0.784 212 Y N -4.267 116.018 120.300 -0.025 0.000 2.705 212 Y HA 0.711 5.264 4.550 0.005 0.000 0.332 212 Y C 0.013 175.886 175.900 -0.045 0.000 1.221 212 Y CA -1.708 56.347 58.100 -0.074 0.000 1.059 212 Y CB 0.096 38.481 38.460 -0.125 0.000 1.298 212 Y HN -0.133 nan 8.280 nan 0.000 0.459 213 G N 1.617 110.468 108.800 0.084 0.000 2.358 213 G HA2 0.252 4.214 3.960 0.004 0.000 0.273 213 G HA3 0.252 4.214 3.960 0.004 0.000 0.273 213 G C -0.646 174.288 174.900 0.057 0.000 1.215 213 G CA -0.785 44.324 45.100 0.014 0.000 0.910 213 G HN 0.712 nan 8.290 nan 0.000 0.467 214 N N 0.750 119.437 118.700 -0.021 0.000 2.345 214 N HA 0.006 4.749 4.740 0.004 0.000 0.243 214 N C -0.259 175.340 175.510 0.148 0.000 1.246 214 N CA 0.320 53.376 53.050 0.010 0.000 0.863 214 N CB 0.995 39.426 38.487 -0.093 0.000 1.096 214 N HN 0.333 nan 8.380 nan 0.000 0.446 215 I N 2.298 122.970 120.570 0.171 0.000 2.354 215 I HA 0.178 4.351 4.170 0.004 0.000 0.286 215 I C -0.694 175.585 176.117 0.268 0.000 1.007 215 I CA -0.588 60.835 61.300 0.205 0.000 1.167 215 I CB 1.386 39.503 38.000 0.195 0.000 1.320 215 I HN 0.184 nan 8.210 nan 0.000 0.458 216 V N 6.513 126.692 119.914 0.441 0.000 2.340 216 V HA 0.589 4.711 4.120 0.004 0.000 0.277 216 V C 0.189 176.634 176.094 0.585 0.000 1.017 216 V CA -0.415 62.175 62.300 0.483 0.000 0.820 216 V CB 1.129 33.228 31.823 0.460 0.000 1.028 216 V HN 0.765 nan 8.190 nan 0.000 0.436 217 A N 4.989 128.075 122.820 0.443 0.000 2.356 217 A HA 0.994 5.316 4.320 0.004 0.000 0.323 217 A C -1.322 176.422 177.584 0.267 0.000 1.119 217 A CA -0.578 51.613 52.037 0.258 0.000 0.790 217 A CB 1.718 20.725 19.000 0.012 0.000 1.273 217 A HN 0.565 nan 8.150 nan 0.000 0.452 218 L N 1.733 123.017 121.223 0.102 0.000 2.370 218 L HA 0.493 4.836 4.340 0.004 0.000 0.266 218 L C 0.570 177.427 176.870 -0.022 0.000 1.002 218 L CA 0.101 54.994 54.840 0.089 0.000 0.818 218 L CB 1.321 43.395 42.059 0.025 0.000 1.325 218 L HN 0.983 nan 8.230 nan 0.000 0.418 219 N N 1.743 120.435 118.700 -0.012 0.000 1.150 219 N HA -0.339 4.403 4.740 0.004 0.000 0.130 219 N C 0.919 176.371 175.510 -0.097 0.000 0.650 219 N CA 1.905 54.889 53.050 -0.109 0.000 0.910 219 N CB -0.493 37.890 38.487 -0.173 0.000 1.255 219 N HN 0.709 nan 8.380 nan 0.000 0.537 220 E N 0.891 121.020 120.200 -0.119 0.000 2.409 220 E HA 0.042 4.395 4.350 0.004 0.000 0.198 220 E C 1.117 177.661 176.600 -0.093 0.000 1.024 220 E CA 0.500 56.856 56.400 -0.073 0.000 0.861 220 E CB -0.226 29.434 29.700 -0.067 0.000 0.788 220 E HN 0.306 nan 8.360 nan 0.000 0.521 221 N N -0.391 118.196 118.700 -0.187 0.000 2.396 221 N HA -0.094 4.648 4.740 0.004 0.000 0.180 221 N C 0.993 176.345 175.510 -0.263 0.000 1.028 221 N CA 0.570 53.383 53.050 -0.395 0.000 0.893 221 N CB -0.198 37.795 38.487 -0.823 0.000 0.967 221 N HN 0.255 nan 8.380 nan 0.000 0.440 222 C N 0.513 119.767 119.300 -0.076 0.000 2.409 222 C HA 0.024 4.487 4.460 0.004 0.000 0.288 222 C C 2.459 177.507 174.990 0.097 0.000 1.395 222 C CA 0.443 59.495 59.018 0.057 0.000 1.792 222 C CB -1.358 26.482 27.740 0.167 0.000 1.847 222 C HN 0.419 nan 8.230 nan 0.000 0.534 223 A N -0.034 122.822 122.820 0.060 0.000 2.178 223 A HA 0.239 4.561 4.320 0.004 0.000 0.211 223 A C 0.814 178.358 177.584 -0.066 0.000 1.157 223 A CA 0.498 52.572 52.037 0.063 0.000 0.780 223 A CB -0.172 18.903 19.000 0.124 0.000 0.828 223 A HN 0.485 nan 8.150 nan 0.000 0.476 224 I N 1.900 122.430 120.570 -0.068 0.000 2.329 224 I HA 0.076 4.249 4.170 0.004 0.000 0.295 224 I C 1.152 177.239 176.117 -0.049 0.000 1.109 224 I CA -0.003 61.276 61.300 -0.035 0.000 1.297 224 I CB -0.170 37.859 38.000 0.048 0.000 1.433 224 I HN 0.238 nan 8.210 nan 0.000 0.509 225 L N 5.378 126.497 121.223 -0.173 0.000 2.013 225 L HA -0.201 4.141 4.340 0.004 0.000 0.212 225 L C 1.298 178.161 176.870 -0.011 0.000 1.073 225 L CA 1.701 56.391 54.840 -0.250 0.000 0.753 225 L CB -0.466 41.341 42.059 -0.420 0.000 0.890 225 L HN 0.626 nan 8.230 nan 0.000 0.432 226 H N -1.939 117.099 119.070 -0.054 0.000 2.540 226 H HA 0.076 4.635 4.556 0.004 0.000 0.264 226 H C -0.685 174.664 175.328 0.035 0.000 1.427 226 H CA -0.805 55.230 56.048 -0.022 0.000 1.103 226 H CB 0.130 29.865 29.762 -0.046 0.000 1.572 226 H HN 0.104 nan 8.280 nan 0.000 0.511 227 Y N 2.153 122.481 120.300 0.047 0.000 2.544 227 Y HA -0.074 4.478 4.550 0.003 0.000 0.330 227 Y C 1.191 177.058 175.900 -0.055 0.000 1.136 227 Y CA 0.172 58.274 58.100 0.004 0.000 1.417 227 Y CB 0.734 39.205 38.460 0.020 0.000 1.229 227 Y HN 0.301 nan 8.280 nan 0.000 0.532 228 T N 0.929 115.162 114.554 -0.536 0.000 3.026 228 T HA 0.093 4.445 4.350 0.004 0.000 0.245 228 T C 0.510 174.628 174.700 -0.970 0.000 1.004 228 T CA 0.239 61.985 62.100 -0.589 0.000 1.069 228 T CB -0.460 68.215 68.868 -0.322 0.000 1.005 228 T HN 0.613 nan 8.240 nan 0.000 0.472 229 H N 0.888 119.319 119.070 -1.064 0.000 2.730 229 H HA 0.447 5.006 4.556 0.005 0.000 0.376 229 H C -1.259 173.519 175.328 -0.916 0.000 1.299 229 H CA -0.660 54.886 56.048 -0.837 0.000 1.447 229 H CB 0.112 29.627 29.762 -0.411 0.000 1.493 229 H HN 0.209 nan 8.280 nan 0.000 0.619 230 F N 1.385 120.901 119.950 -0.724 0.000 2.716 230 F HA 0.184 4.716 4.527 0.007 0.000 0.354 230 F C -0.364 175.278 175.800 -0.263 0.000 1.168 230 F CA -1.106 56.734 58.000 -0.266 0.000 1.045 230 F CB 0.739 39.708 39.000 -0.051 0.000 1.311 230 F HN 0.419 nan 8.300 nan 0.000 0.477 231 D N 2.799 123.315 120.400 0.194 0.000 2.472 231 D HA 0.075 4.718 4.640 0.004 0.000 0.237 231 D C 1.218 177.605 176.300 0.145 0.000 1.141 231 D CA 0.174 54.283 54.000 0.182 0.000 0.875 231 D CB 1.282 42.202 40.800 0.200 0.000 1.192 231 D HN 0.466 nan 8.370 nan 0.000 0.450 232 R N 0.965 121.507 120.500 0.070 0.000 2.246 232 R HA 0.086 4.428 4.340 0.004 0.000 0.199 232 R C 0.135 176.465 176.300 0.049 0.000 0.984 232 R CA 0.105 56.210 56.100 0.008 0.000 1.015 232 R CB 0.175 30.393 30.300 -0.137 0.000 0.930 232 R HN 0.173 nan 8.270 nan 0.000 0.475 233 V N 2.135 122.083 119.914 0.058 0.000 2.370 233 V HA 0.375 4.497 4.120 0.004 0.000 0.279 233 V C 0.373 176.499 176.094 0.054 0.000 1.029 233 V CA -1.168 61.162 62.300 0.050 0.000 0.870 233 V CB 1.309 33.153 31.823 0.035 0.000 0.984 233 V HN 0.188 nan 8.190 nan 0.000 0.451 234 A N 7.654 130.513 122.820 0.064 0.000 2.511 234 A HA 0.504 4.827 4.320 0.004 0.000 0.242 234 A C -2.056 175.529 177.584 0.002 0.000 1.069 234 A CA -0.743 51.336 52.037 0.070 0.000 0.763 234 A CB -0.413 18.697 19.000 0.183 0.000 1.001 234 A HN 0.711 nan 8.150 nan 0.000 0.498 235 P HA 0.150 nan 4.420 nan 0.000 0.269 235 P C 0.969 178.223 177.300 -0.078 0.000 1.217 235 P CA 0.619 63.624 63.100 -0.158 0.000 0.783 235 P CB 0.580 32.092 31.700 -0.314 0.000 0.898 236 A N 1.583 124.369 122.820 -0.056 0.000 1.858 236 A HA -0.058 4.265 4.320 0.004 0.000 0.216 236 A C 0.828 178.404 177.584 -0.013 0.000 1.190 236 A CA 1.714 53.738 52.037 -0.022 0.000 0.617 236 A CB -1.124 17.860 19.000 -0.027 0.000 0.827 236 A HN 0.588 nan 8.150 nan 0.000 0.443 237 T N 0.046 114.565 114.554 -0.059 0.000 2.797 237 T HA 0.509 4.861 4.350 0.004 0.000 0.279 237 T C -1.143 173.470 174.700 -0.146 0.000 0.991 237 T CA -0.262 61.798 62.100 -0.067 0.000 0.979 237 T CB 0.959 69.787 68.868 -0.066 0.000 0.943 237 T HN 0.331 nan 8.240 nan 0.000 0.444 238 H N 2.130 120.951 119.070 -0.416 0.000 2.705 238 H HA 0.399 4.960 4.556 0.007 0.000 0.291 238 H C 1.130 176.290 175.328 -0.280 0.000 1.085 238 H CA -0.294 55.442 56.048 -0.520 0.000 1.357 238 H CB 0.800 29.839 29.762 -1.206 0.000 1.419 238 H HN 0.508 nan 8.280 nan 0.000 0.462 239 R N 1.567 122.104 120.500 0.061 0.000 2.049 239 R HA 0.194 4.536 4.340 0.004 0.000 0.202 239 R C 0.031 176.671 176.300 0.565 0.000 1.306 239 R CA 0.500 56.733 56.100 0.222 0.000 1.107 239 R CB 0.208 30.317 30.300 -0.317 0.000 0.996 239 R HN 0.567 nan 8.270 nan 0.000 0.469 240 S N 0.072 115.991 115.700 0.365 0.000 2.568 240 S HA 0.609 5.081 4.470 0.004 0.000 0.302 240 S C -1.013 173.748 174.600 0.269 0.000 1.082 240 S CA -0.724 57.735 58.200 0.431 0.000 1.009 240 S CB 2.182 65.512 63.200 0.217 0.000 1.069 240 S HN 0.167 nan 8.310 nan 0.000 0.500 241 F N 1.755 121.607 119.950 -0.164 0.000 2.585 241 F HA 0.657 5.189 4.527 0.007 0.000 0.319 241 F C -1.731 174.031 175.800 -0.064 0.000 1.165 241 F CA -1.485 56.247 58.000 -0.446 0.000 0.949 241 F CB 1.365 39.349 39.000 -1.693 0.000 1.218 241 F HN 0.798 nan 8.300 nan 0.000 0.453 242 L N 8.651 129.718 121.223 -0.260 0.000 2.376 242 L HA 0.683 5.026 4.340 0.004 0.000 0.275 242 L C -1.790 174.837 176.870 -0.405 0.000 0.987 242 L CA -0.607 54.063 54.840 -0.283 0.000 0.828 242 L CB 1.526 43.602 42.059 0.028 0.000 1.249 242 L HN 0.753 nan 8.230 nan 0.000 0.409 243 I N 4.817 125.122 120.570 -0.442 0.000 2.468 243 I HA 0.355 4.528 4.170 0.004 0.000 0.284 243 I C -1.549 174.621 176.117 0.087 0.000 1.038 243 I CA -0.378 60.809 61.300 -0.188 0.000 1.083 243 I CB 1.492 39.324 38.000 -0.280 0.000 1.223 243 I HN 0.601 nan 8.210 nan 0.000 0.443 244 D N 7.540 128.020 120.400 0.133 0.000 2.373 244 D HA 0.700 5.342 4.640 0.004 0.000 0.227 244 D C -0.969 175.480 176.300 0.249 0.000 1.091 244 D CA 0.080 54.224 54.000 0.240 0.000 0.840 244 D CB 1.691 42.619 40.800 0.213 0.000 1.060 244 D HN 0.690 nan 8.370 nan 0.000 0.502 245 A N 2.394 125.386 122.820 0.286 0.000 2.547 245 A HA 0.751 5.074 4.320 0.004 0.000 0.297 245 A C -0.185 177.535 177.584 0.227 0.000 1.056 245 A CA -0.356 51.644 52.037 -0.063 0.000 0.688 245 A CB 1.673 20.132 19.000 -0.903 0.000 1.282 245 A HN 0.522 nan 8.150 nan 0.000 0.400 246 G N -0.575 108.188 108.800 -0.062 0.000 3.209 246 G HA2 1.005 4.967 3.960 0.004 0.000 0.236 246 G HA3 1.005 4.967 3.960 0.004 0.000 0.236 246 G C -0.320 174.625 174.900 0.075 0.000 1.329 246 G CA -0.067 45.118 45.100 0.141 0.000 1.015 246 G HN 2.157 nan 8.290 nan 0.000 0.571 247 A N -1.031 121.831 122.820 0.070 0.000 2.581 247 A HA 0.743 5.065 4.320 0.004 0.000 0.290 247 A C -1.196 176.515 177.584 0.212 0.000 1.119 247 A CA -0.376 51.644 52.037 -0.029 0.000 0.670 247 A CB 1.576 20.452 19.000 -0.205 0.000 1.280 247 A HN 1.197 nan 8.150 nan 0.000 0.425 248 N N -0.971 118.013 118.700 0.475 0.000 2.265 248 N HA 0.764 5.506 4.740 0.004 0.000 0.300 248 N C -1.649 174.111 175.510 0.416 0.000 1.148 248 N CA -0.346 52.923 53.050 0.365 0.000 0.772 248 N CB 1.656 40.291 38.487 0.247 0.000 1.434 248 N HN 0.704 nan 8.380 nan 0.000 0.481 249 F N 2.161 122.220 119.950 0.181 0.000 2.607 249 F HA 0.413 4.942 4.527 0.004 0.000 0.322 249 F C -0.169 175.745 175.800 0.190 0.000 1.176 249 F CA -0.575 57.519 58.000 0.156 0.000 0.977 249 F CB 0.922 39.991 39.000 0.115 0.000 1.242 249 F HN 0.850 nan 8.300 nan 0.000 0.465 250 N N 3.789 122.188 118.700 -0.501 0.000 2.678 250 N HA -0.265 4.478 4.740 0.004 0.000 0.249 250 N C 0.971 176.484 175.510 0.006 0.000 1.119 250 N CA 0.895 53.803 53.050 -0.236 0.000 0.718 250 N CB -0.784 37.600 38.487 -0.170 0.000 1.060 250 N HN 1.270 nan 8.380 nan 0.000 0.552 251 G N -1.891 106.897 108.800 -0.020 0.000 2.176 251 G HA2 -0.328 3.634 3.960 0.004 0.000 0.232 251 G HA3 -0.328 3.634 3.960 0.004 0.000 0.232 251 G C -0.220 174.564 174.900 -0.194 0.000 0.986 251 G CA 0.211 45.245 45.100 -0.110 0.000 0.643 251 G HN 0.435 nan 8.290 nan 0.000 0.522 252 Y N 1.321 121.644 120.300 0.039 0.000 2.323 252 Y HA 0.674 5.226 4.550 0.004 0.000 0.331 252 Y C 0.756 176.717 175.900 0.102 0.000 1.092 252 Y CA -0.050 58.087 58.100 0.061 0.000 1.150 252 Y CB 1.675 40.166 38.460 0.052 0.000 1.200 252 Y HN 0.431 nan 8.280 nan 0.000 0.472 253 A N 1.965 124.918 122.820 0.223 0.000 2.295 253 A HA 0.885 5.207 4.320 0.004 0.000 0.318 253 A C -0.672 177.043 177.584 0.217 0.000 1.134 253 A CA -0.326 51.837 52.037 0.210 0.000 0.827 253 A CB 0.451 19.562 19.000 0.186 0.000 1.136 253 A HN 0.814 nan 8.150 nan 0.000 0.493 254 A N 0.556 123.513 122.820 0.228 0.000 2.355 254 A HA 0.700 5.022 4.320 0.004 0.000 0.324 254 A C -1.084 176.684 177.584 0.306 0.000 1.117 254 A CA -0.346 51.818 52.037 0.212 0.000 0.785 254 A CB 1.303 20.411 19.000 0.179 0.000 1.254 254 A HN 0.793 nan 8.150 nan 0.000 0.453 255 D N 1.772 122.335 120.400 0.272 0.000 2.472 255 D HA 0.418 5.060 4.640 0.004 0.000 0.248 255 D C -1.131 175.306 176.300 0.229 0.000 1.271 255 D CA 0.022 54.222 54.000 0.334 0.000 0.888 255 D CB -0.059 40.883 40.800 0.237 0.000 1.337 255 D HN 0.389 nan 8.370 nan 0.000 0.526 256 I N 1.085 121.813 120.570 0.263 0.000 2.525 256 I HA 0.537 4.709 4.170 0.004 0.000 0.301 256 I C 0.203 176.396 176.117 0.126 0.000 0.992 256 I CA -0.474 60.882 61.300 0.093 0.000 1.162 256 I CB 2.270 40.197 38.000 -0.121 0.000 1.332 256 I HN 0.103 nan 8.210 nan 0.000 0.458 257 T N 4.623 119.182 114.554 0.008 0.000 2.912 257 T HA 0.599 4.952 4.350 0.004 0.000 0.299 257 T C -0.778 173.898 174.700 -0.040 0.000 1.052 257 T CA -0.906 61.235 62.100 0.068 0.000 0.996 257 T CB 1.826 70.751 68.868 0.095 0.000 1.070 257 T HN 0.349 nan 8.240 nan 0.000 0.465 258 R N 1.346 121.837 120.500 -0.016 0.000 2.584 258 R HA 0.618 4.960 4.340 0.004 0.000 0.276 258 R C -1.114 175.070 176.300 -0.193 0.000 1.046 258 R CA -0.666 55.343 56.100 -0.152 0.000 0.906 258 R CB 2.036 32.260 30.300 -0.127 0.000 1.215 258 R HN 0.660 nan 8.270 nan 0.000 0.449 259 T N 2.680 117.065 114.554 -0.282 0.000 2.888 259 T HA 0.736 5.088 4.350 0.004 0.000 0.284 259 T C -0.956 173.616 174.700 -0.214 0.000 1.017 259 T CA -0.330 61.692 62.100 -0.130 0.000 1.022 259 T CB 0.924 69.773 68.868 -0.032 0.000 1.013 259 T HN 0.283 nan 8.240 nan 0.000 0.465 260 Y N 0.164 120.473 120.300 0.015 0.000 2.615 260 Y HA 0.536 5.090 4.550 0.007 0.000 0.341 260 Y C -0.232 175.900 175.900 0.388 0.000 1.089 260 Y CA -1.430 56.763 58.100 0.154 0.000 1.049 260 Y CB 1.584 40.106 38.460 0.104 0.000 1.296 260 Y HN 0.578 nan 8.280 nan 0.000 0.470 261 D N -0.224 120.603 120.400 0.711 0.000 2.198 261 D HA 0.233 4.875 4.640 0.004 0.000 0.247 261 D C 0.064 176.955 176.300 0.985 0.000 1.010 261 D CA -0.418 54.066 54.000 0.806 0.000 0.880 261 D CB 1.050 42.190 40.800 0.568 0.000 1.209 261 D HN 0.357 nan 8.370 nan 0.000 0.451 262 F N 1.397 121.835 119.950 0.813 0.000 2.293 262 F HA -0.040 4.487 4.527 0.000 0.000 0.297 262 F C 2.043 178.160 175.800 0.527 0.000 1.089 262 F CA 1.922 60.298 58.000 0.626 0.000 1.377 262 F CB -0.197 39.011 39.000 0.346 0.000 1.051 262 F HN 0.525 nan 8.300 nan 0.000 0.511 263 T N -3.165 111.587 114.554 0.330 0.000 2.925 263 T HA 0.343 4.696 4.350 0.004 0.000 0.245 263 T C 1.632 176.409 174.700 0.129 0.000 1.025 263 T CA 0.612 62.780 62.100 0.114 0.000 1.149 263 T CB -0.531 68.454 68.868 0.194 0.000 0.866 263 T HN 0.610 nan 8.240 nan 0.000 0.437 264 G N 2.063 110.998 108.800 0.226 0.000 2.215 264 G HA2 -0.004 3.959 3.960 0.004 0.000 0.198 264 G HA3 -0.004 3.959 3.960 0.004 0.000 0.198 264 G C 0.172 175.139 174.900 0.112 0.000 1.047 264 G CA 0.612 45.816 45.100 0.174 0.000 0.747 264 G HN 0.857 nan 8.290 nan 0.000 0.495 265 E N -1.840 118.434 120.200 0.124 0.000 2.552 265 E HA 0.257 4.610 4.350 0.004 0.000 0.189 265 E C 1.386 178.042 176.600 0.094 0.000 0.970 265 E CA 0.938 57.392 56.400 0.089 0.000 1.571 265 E CB -0.888 28.855 29.700 0.072 0.000 2.223 265 E HN 1.114 nan 8.360 nan 0.000 1.018 266 G N 1.026 109.900 108.800 0.124 0.000 2.525 266 G HA2 0.109 4.071 3.960 0.004 0.000 0.276 266 G HA3 0.109 4.071 3.960 0.004 0.000 0.276 266 G C 0.657 175.611 174.900 0.091 0.000 1.388 266 G CA -0.022 45.147 45.100 0.115 0.000 1.050 266 G HN -0.029 nan 8.290 nan 0.000 0.520 267 E N -0.834 119.418 120.200 0.088 0.000 2.033 267 E HA -0.166 4.186 4.350 0.004 0.000 0.199 267 E C 2.150 178.782 176.600 0.053 0.000 1.011 267 E CA 1.076 57.544 56.400 0.113 0.000 0.815 267 E CB -0.430 29.340 29.700 0.116 0.000 0.755 267 E HN 0.406 nan 8.360 nan 0.000 0.451 268 F N 1.349 121.130 119.950 -0.281 0.000 2.091 268 F HA -0.262 4.267 4.527 0.003 0.000 0.299 268 F C 2.297 177.985 175.800 -0.187 0.000 1.103 268 F CA 1.776 59.527 58.000 -0.414 0.000 1.228 268 F CB -0.623 37.725 39.000 -1.087 0.000 0.984 268 F HN 0.020 nan 8.300 nan 0.000 0.477 269 A N -0.416 122.381 122.820 -0.038 0.000 1.986 269 A HA -0.236 4.086 4.320 0.004 0.000 0.220 269 A C 2.211 179.746 177.584 -0.083 0.000 1.171 269 A CA 1.990 54.014 52.037 -0.021 0.000 0.640 269 A CB -0.839 18.227 19.000 0.109 0.000 0.811 269 A HN 0.579 nan 8.150 nan 0.000 0.451 270 E N -1.057 119.129 120.200 -0.023 0.000 2.072 270 E HA -0.133 4.219 4.350 0.004 0.000 0.190 270 E C 1.952 178.553 176.600 0.000 0.000 0.982 270 E CA 0.961 57.405 56.400 0.073 0.000 0.803 270 E CB -0.204 29.639 29.700 0.238 0.000 0.755 270 E HN 0.476 nan 8.360 nan 0.000 0.453 271 L N 0.933 121.992 121.223 -0.274 0.000 1.989 271 L HA -0.191 4.152 4.340 0.004 0.000 0.211 271 L C 2.312 178.869 176.870 -0.522 0.000 1.071 271 L CA 1.443 55.852 54.840 -0.719 0.000 0.749 271 L CB -0.705 40.901 42.059 -0.755 0.000 0.890 271 L HN -0.054 nan 8.230 nan 0.000 0.431 272 V N 0.119 119.690 119.914 -0.571 0.000 2.252 272 V HA -0.387 3.736 4.120 0.004 0.000 0.249 272 V C 2.806 178.737 176.094 -0.271 0.000 1.056 272 V CA 1.951 63.978 62.300 -0.454 0.000 1.022 272 V CB -1.519 30.041 31.823 -0.439 0.000 0.641 272 V HN 0.638 nan 8.190 nan 0.000 0.445 273 A N -0.366 122.339 122.820 -0.192 0.000 1.917 273 A HA -0.294 4.028 4.320 0.004 0.000 0.219 273 A C 2.370 179.882 177.584 -0.120 0.000 1.182 273 A CA 2.843 54.809 52.037 -0.119 0.000 0.633 273 A CB -1.115 17.848 19.000 -0.062 0.000 0.819 273 A HN 0.563 nan 8.150 nan 0.000 0.448 274 T N 0.221 114.713 114.554 -0.104 0.000 2.595 274 T HA -0.201 4.151 4.350 0.004 0.000 0.264 274 T C 1.984 176.590 174.700 -0.156 0.000 1.058 274 T CA 1.789 63.820 62.100 -0.115 0.000 1.166 274 T CB -0.336 68.533 68.868 0.000 0.000 0.863 274 T HN 0.323 nan 8.240 nan 0.000 0.415 275 M N 1.337 120.858 119.600 -0.131 0.000 2.147 275 M HA -0.213 4.269 4.480 0.004 0.000 0.253 275 M C 2.207 178.437 176.300 -0.117 0.000 1.075 275 M CA 1.793 57.022 55.300 -0.118 0.000 1.085 275 M CB -1.259 31.207 32.600 -0.223 0.000 1.305 275 M HN 0.274 nan 8.290 nan 0.000 0.409 276 K N 0.077 120.390 120.400 -0.146 0.000 2.015 276 K HA -0.249 4.073 4.320 0.004 0.000 0.216 276 K C 2.044 178.577 176.600 -0.112 0.000 1.052 276 K CA 2.095 58.305 56.287 -0.128 0.000 0.937 276 K CB -0.166 32.259 32.500 -0.126 0.000 0.719 276 K HN 0.458 nan 8.250 nan 0.000 0.446 277 Q N -0.708 119.010 119.800 -0.135 0.000 2.030 277 Q HA -0.215 4.127 4.340 0.004 0.000 0.204 277 Q C 2.291 178.213 176.000 -0.131 0.000 0.986 277 Q CA 1.695 57.408 55.803 -0.150 0.000 0.843 277 Q CB -0.275 28.338 28.738 -0.208 0.000 0.904 277 Q HN 0.488 nan 8.270 nan 0.000 0.420 278 H N 0.382 119.373 119.070 -0.132 0.000 2.319 278 H HA -0.163 4.395 4.556 0.004 0.000 0.297 278 H C 2.146 177.376 175.328 -0.163 0.000 1.097 278 H CA 1.503 57.457 56.048 -0.156 0.000 1.285 278 H CB -0.111 29.531 29.762 -0.201 0.000 1.368 278 H HN 0.308 nan 8.280 nan 0.000 0.495 279 Q N 0.811 120.595 119.800 -0.027 0.000 2.030 279 Q HA -0.118 4.224 4.340 0.004 0.000 0.204 279 Q C 2.553 178.511 176.000 -0.070 0.000 0.986 279 Q CA 1.216 56.971 55.803 -0.079 0.000 0.843 279 Q CB -0.250 28.431 28.738 -0.095 0.000 0.904 279 Q HN 0.484 nan 8.270 nan 0.000 0.420 280 I N 0.615 121.145 120.570 -0.067 0.000 2.361 280 I HA -0.259 3.914 4.170 0.004 0.000 0.251 280 I C 2.408 178.490 176.117 -0.058 0.000 1.133 280 I CA 0.942 62.205 61.300 -0.061 0.000 1.413 280 I CB -0.464 37.498 38.000 -0.062 0.000 1.073 280 I HN 0.153 nan 8.210 nan 0.000 0.424 281 A N 0.888 123.675 122.820 -0.055 0.000 1.898 281 A HA -0.108 4.215 4.320 0.004 0.000 0.216 281 A C 2.285 179.834 177.584 -0.059 0.000 1.181 281 A CA 1.152 53.158 52.037 -0.050 0.000 0.620 281 A CB -0.683 18.296 19.000 -0.035 0.000 0.819 281 A HN 0.364 nan 8.150 nan 0.000 0.442 282 L N -0.836 120.345 121.223 -0.070 0.000 2.141 282 L HA -0.153 4.190 4.340 0.004 0.000 0.209 282 L C 2.794 179.610 176.870 -0.090 0.000 1.094 282 L CA 1.141 55.925 54.840 -0.094 0.000 0.763 282 L CB -0.319 41.667 42.059 -0.121 0.000 0.908 282 L HN 0.495 nan 8.230 nan 0.000 0.437 283 M N 0.255 119.810 119.600 -0.076 0.000 2.132 283 M HA -0.205 4.277 4.480 0.004 0.000 0.263 283 M C 1.628 177.888 176.300 -0.067 0.000 1.065 283 M CA 1.898 57.157 55.300 -0.069 0.000 1.122 283 M CB -0.816 31.752 32.600 -0.054 0.000 1.365 283 M HN 0.285 nan 8.290 nan 0.000 0.411 284 N N -0.140 118.525 118.700 -0.059 0.000 2.519 284 N HA -0.156 4.587 4.740 0.004 0.000 0.186 284 N C 1.303 176.780 175.510 -0.056 0.000 1.062 284 N CA 0.736 53.755 53.050 -0.050 0.000 0.910 284 N CB 0.057 38.517 38.487 -0.044 0.000 0.958 284 N HN 0.570 nan 8.380 nan 0.000 0.445 285 Q N 0.123 119.880 119.800 -0.072 0.000 2.424 285 Q HA 0.111 4.454 4.340 0.004 0.000 0.204 285 Q C -0.096 175.848 176.000 -0.094 0.000 0.933 285 Q CA 0.096 55.853 55.803 -0.077 0.000 0.929 285 Q CB 0.369 29.057 28.738 -0.084 0.000 1.037 285 Q HN 0.368 nan 8.270 nan 0.000 0.511 286 L N 1.284 122.436 121.223 -0.118 0.000 2.499 286 L HA 0.180 4.522 4.340 0.004 0.000 0.273 286 L C -0.119 176.693 176.870 -0.097 0.000 1.195 286 L CA -0.197 54.545 54.840 -0.162 0.000 0.882 286 L CB 0.406 42.337 42.059 -0.213 0.000 1.133 286 L HN 0.021 nan 8.230 nan 0.000 0.483 287 A N 4.749 127.517 122.820 -0.087 0.000 2.582 287 A HA 0.633 4.955 4.320 0.004 0.000 0.297 287 A C -2.834 174.742 177.584 -0.013 0.000 1.059 287 A CA -1.230 50.788 52.037 -0.032 0.000 0.705 287 A CB 1.149 20.136 19.000 -0.022 0.000 1.279 287 A HN 0.395 nan 8.150 nan 0.000 0.404 288 P HA 0.340 nan 4.420 nan 0.000 0.264 288 P C 1.207 178.529 177.300 0.037 0.000 1.183 288 P CA 2.289 65.420 63.100 0.052 0.000 0.763 288 P CB 0.732 32.475 31.700 0.071 0.000 0.807 289 G N 1.603 110.432 108.800 0.047 0.000 2.308 289 G HA2 -0.239 3.724 3.960 0.004 0.000 0.221 289 G HA3 -0.239 3.724 3.960 0.004 0.000 0.221 289 G C 0.350 175.264 174.900 0.023 0.000 1.032 289 G CA 0.110 45.232 45.100 0.036 0.000 0.623 289 G HN 0.690 nan 8.290 nan 0.000 0.506 290 K N 1.445 121.846 120.400 0.003 0.000 2.414 290 K HA 0.529 4.852 4.320 0.004 0.000 0.272 290 K C 0.485 177.090 176.600 0.008 0.000 0.993 290 K CA -0.071 56.208 56.287 -0.013 0.000 0.964 290 K CB 0.113 32.583 32.500 -0.050 0.000 0.925 290 K HN 0.266 nan 8.250 nan 0.000 0.487 291 L N 5.743 126.974 121.223 0.014 0.000 2.295 291 L HA 0.220 4.563 4.340 0.004 0.000 0.285 291 L C 0.803 177.707 176.870 0.057 0.000 1.035 291 L CA -0.706 54.166 54.840 0.053 0.000 0.806 291 L CB 0.918 43.004 42.059 0.046 0.000 1.214 291 L HN 0.818 nan 8.230 nan 0.000 0.426 292 Y N 3.805 124.088 120.300 -0.028 0.000 2.139 292 Y HA -0.266 4.286 4.550 0.004 0.000 0.282 292 Y C 2.001 177.909 175.900 0.014 0.000 1.179 292 Y CA 2.055 60.132 58.100 -0.038 0.000 1.161 292 Y CB -0.138 38.313 38.460 -0.015 0.000 0.970 292 Y HN 0.751 nan 8.280 nan 0.000 0.511 293 G N -0.306 108.484 108.800 -0.016 0.000 2.517 293 G HA2 -0.310 3.652 3.960 0.004 0.000 0.222 293 G HA3 -0.310 3.652 3.960 0.004 0.000 0.222 293 G C 1.459 176.322 174.900 -0.061 0.000 1.109 293 G CA 1.228 46.289 45.100 -0.065 0.000 0.746 293 G HN 0.588 nan 8.290 nan 0.000 0.576 294 E N -0.332 119.827 120.200 -0.068 0.000 2.076 294 E HA 0.001 4.353 4.350 0.004 0.000 0.190 294 E C 2.413 178.949 176.600 -0.107 0.000 0.979 294 E CA 0.453 56.816 56.400 -0.063 0.000 0.807 294 E CB -0.119 29.551 29.700 -0.050 0.000 0.761 294 E HN 0.374 nan 8.360 nan 0.000 0.454 295 L N 0.222 121.346 121.223 -0.165 0.000 2.275 295 L HA -0.132 4.210 4.340 0.004 0.000 0.215 295 L C 2.240 178.966 176.870 -0.239 0.000 1.119 295 L CA 1.217 55.940 54.840 -0.195 0.000 0.790 295 L CB -0.540 41.397 42.059 -0.203 0.000 0.919 295 L HN 0.154 nan 8.230 nan 0.000 0.443 296 H N -0.360 118.470 119.070 -0.400 0.000 2.284 296 H HA -0.092 4.466 4.556 0.004 0.000 0.304 296 H C 1.983 177.249 175.328 -0.104 0.000 1.069 296 H CA 1.514 57.363 56.048 -0.331 0.000 1.327 296 H CB 0.049 29.578 29.762 -0.388 0.000 1.387 296 H HN -0.015 nan 8.280 nan 0.000 0.498 297 L N 0.811 122.001 121.223 -0.054 0.000 2.127 297 L HA -0.144 4.198 4.340 0.004 0.000 0.211 297 L C 2.055 178.871 176.870 -0.091 0.000 1.089 297 L CA 2.044 56.861 54.840 -0.039 0.000 0.757 297 L CB -1.259 40.801 42.059 0.001 0.000 0.899 297 L HN 0.463 nan 8.230 nan 0.000 0.434 298 D N -1.814 118.510 120.400 -0.126 0.000 2.183 298 D HA -0.169 4.473 4.640 0.004 0.000 0.203 298 D C 2.411 178.584 176.300 -0.212 0.000 0.969 298 D CA 0.936 54.853 54.000 -0.138 0.000 0.842 298 D CB 0.037 40.764 40.800 -0.122 0.000 0.957 298 D HN 0.353 nan 8.370 nan 0.000 0.484 299 C N -0.082 119.042 119.300 -0.293 0.000 2.462 299 C HA -0.113 4.350 4.460 0.004 0.000 0.278 299 C C 2.556 177.266 174.990 -0.466 0.000 1.253 299 C CA 0.797 59.553 59.018 -0.436 0.000 1.713 299 C CB -1.374 26.067 27.740 -0.498 0.000 2.049 299 C HN 0.419 nan 8.230 nan 0.000 0.477 300 H N -0.092 118.798 119.070 -0.300 0.000 2.422 300 H HA -0.116 4.443 4.556 0.004 0.000 0.298 300 H C 2.190 177.400 175.328 -0.197 0.000 1.098 300 H CA 2.131 58.055 56.048 -0.206 0.000 1.315 300 H CB -0.415 29.240 29.762 -0.178 0.000 1.382 300 H HN 0.562 nan 8.280 nan 0.000 0.523 301 Q N 1.465 121.214 119.800 -0.085 0.000 1.990 301 Q HA -0.092 4.250 4.340 0.004 0.000 0.200 301 Q C 2.340 178.243 176.000 -0.161 0.000 0.980 301 Q CA 1.447 57.194 55.803 -0.093 0.000 0.832 301 Q CB -0.099 28.588 28.738 -0.084 0.000 0.897 301 Q HN 0.348 nan 8.270 nan 0.000 0.427 302 R N -0.620 119.718 120.500 -0.269 0.000 2.127 302 R HA -0.101 4.241 4.340 0.004 0.000 0.238 302 R C 2.266 178.212 176.300 -0.590 0.000 1.134 302 R CA 1.311 57.127 56.100 -0.473 0.000 0.975 302 R CB -0.555 29.290 30.300 -0.757 0.000 0.865 302 R HN 0.151 nan 8.270 nan 0.000 0.447 303 V N 1.240 120.869 119.914 -0.475 0.000 2.261 303 V HA -0.257 3.866 4.120 0.004 0.000 0.246 303 V C 2.534 178.493 176.094 -0.225 0.000 1.047 303 V CA 2.048 64.117 62.300 -0.385 0.000 1.015 303 V CB -0.842 30.809 31.823 -0.287 0.000 0.642 303 V HN 0.419 nan 8.190 nan 0.000 0.446 304 A N -1.128 121.606 122.820 -0.143 0.000 1.940 304 A HA -0.257 4.066 4.320 0.004 0.000 0.219 304 A C 2.170 179.708 177.584 -0.077 0.000 1.176 304 A CA 1.639 53.620 52.037 -0.093 0.000 0.631 304 A CB -0.499 18.469 19.000 -0.054 0.000 0.814 304 A HN 0.495 nan 8.150 nan 0.000 0.446 305 Q N -0.636 119.121 119.800 -0.072 0.000 2.364 305 Q HA -0.070 4.272 4.340 0.004 0.000 0.207 305 Q C 1.670 177.700 176.000 0.050 0.000 0.970 305 Q CA 1.683 57.480 55.803 -0.010 0.000 0.888 305 Q CB -0.300 28.449 28.738 0.019 0.000 0.951 305 Q HN 0.709 nan 8.270 nan 0.000 0.469 306 T N 0.084 114.653 114.554 0.024 0.000 3.010 306 T HA 0.131 4.483 4.350 0.004 0.000 0.252 306 T C 1.901 176.658 174.700 0.095 0.000 1.047 306 T CA 0.010 62.183 62.100 0.123 0.000 1.140 306 T CB 0.141 69.013 68.868 0.006 0.000 0.885 306 T HN 0.159 nan 8.240 nan 0.000 0.464 307 L N 1.076 122.254 121.223 -0.074 0.000 2.201 307 L HA -0.020 4.322 4.340 0.004 0.000 0.212 307 L C 2.732 179.568 176.870 -0.057 0.000 1.105 307 L CA 0.834 55.584 54.840 -0.150 0.000 0.775 307 L CB -0.401 41.468 42.059 -0.317 0.000 0.913 307 L HN 0.285 nan 8.230 nan 0.000 0.440 308 S N -0.264 115.421 115.700 -0.025 0.000 2.388 308 S HA -0.130 4.342 4.470 0.004 0.000 0.223 308 S C 1.482 176.078 174.600 -0.008 0.000 1.034 308 S CA 1.027 59.213 58.200 -0.023 0.000 0.963 308 S CB -0.028 63.153 63.200 -0.032 0.000 0.827 308 S HN 0.374 nan 8.310 nan 0.000 0.481 309 D N 0.575 120.985 120.400 0.018 0.000 2.178 309 D HA -0.002 4.641 4.640 0.004 0.000 0.201 309 D C 0.578 176.766 176.300 -0.186 0.000 0.980 309 D CA 0.947 54.901 54.000 -0.077 0.000 0.842 309 D CB -0.253 40.498 40.800 -0.082 0.000 0.948 309 D HN 0.457 nan 8.370 nan 0.000 0.472 310 F N 0.708 120.624 119.950 -0.058 0.000 2.660 310 F HA 0.199 4.728 4.527 0.004 0.000 0.297 310 F C 0.471 176.242 175.800 -0.047 0.000 1.132 310 F CA -0.410 57.562 58.000 -0.046 0.000 1.372 310 F CB -0.447 38.531 39.000 -0.036 0.000 1.003 310 F HN -0.195 nan 8.300 nan 0.000 0.524 311 N N 0.622 119.353 118.700 0.050 0.000 2.686 311 N HA -0.268 4.475 4.740 0.004 0.000 0.249 311 N C 1.240 176.758 175.510 0.013 0.000 1.082 311 N CA 0.875 53.933 53.050 0.014 0.000 0.725 311 N CB -1.328 37.160 38.487 0.002 0.000 1.009 311 N HN 0.433 nan 8.380 nan 0.000 0.545 312 I N -0.689 119.887 120.570 0.010 0.000 2.353 312 I HA -0.097 4.076 4.170 0.004 0.000 0.248 312 I C 0.739 176.791 176.117 -0.108 0.000 1.119 312 I CA 0.984 62.256 61.300 -0.047 0.000 1.417 312 I CB 0.239 38.182 38.000 -0.096 0.000 1.078 312 I HN -0.084 nan 8.210 nan 0.000 0.421 313 V N 1.222 121.074 119.914 -0.103 0.000 2.531 313 V HA 0.192 4.314 4.120 0.004 0.000 0.301 313 V C -0.840 175.227 176.094 -0.046 0.000 1.034 313 V CA -0.766 61.483 62.300 -0.084 0.000 0.865 313 V CB 1.972 33.737 31.823 -0.095 0.000 0.995 313 V HN 0.070 nan 8.190 nan 0.000 0.424 314 D N 6.352 126.738 120.400 -0.024 0.000 2.713 314 D HA 0.448 5.091 4.640 0.004 0.000 0.229 314 D C -0.264 176.009 176.300 -0.045 0.000 1.136 314 D CA 0.474 54.460 54.000 -0.023 0.000 1.010 314 D CB 0.536 41.335 40.800 -0.002 0.000 1.084 314 D HN 0.294 nan 8.370 nan 0.000 0.495 315 L N -0.484 120.707 121.223 -0.053 0.000 2.669 315 L HA 0.299 4.641 4.340 0.004 0.000 0.255 315 L C 0.273 177.109 176.870 -0.057 0.000 1.123 315 L CA -0.937 53.858 54.840 -0.075 0.000 0.941 315 L CB 1.704 43.718 42.059 -0.076 0.000 1.552 315 L HN 0.009 nan 8.230 nan 0.000 0.394 316 S N -0.564 115.102 115.700 -0.056 0.000 2.713 316 S HA 0.629 5.101 4.470 0.004 0.000 0.283 316 S C 0.772 175.348 174.600 -0.040 0.000 1.161 316 S CA -0.013 58.159 58.200 -0.045 0.000 0.999 316 S CB 1.728 64.902 63.200 -0.043 0.000 1.039 316 S HN 0.750 nan 8.310 nan 0.000 0.548 317 A N 1.293 124.091 122.820 -0.036 0.000 1.842 317 A HA -0.169 4.153 4.320 0.004 0.000 0.217 317 A C 1.807 179.372 177.584 -0.032 0.000 1.206 317 A CA 2.027 54.043 52.037 -0.036 0.000 0.630 317 A CB -1.590 17.389 19.000 -0.034 0.000 0.839 317 A HN 0.932 nan 8.150 nan 0.000 0.447 318 D N -0.589 119.793 120.400 -0.030 0.000 2.220 318 D HA -0.190 4.452 4.640 0.004 0.000 0.198 318 D C 1.848 178.135 176.300 -0.022 0.000 1.001 318 D CA 1.884 55.869 54.000 -0.026 0.000 0.875 318 D CB -0.243 40.542 40.800 -0.025 0.000 0.921 318 D HN 0.717 nan 8.370 nan 0.000 0.454 319 E N -0.344 119.842 120.200 -0.024 0.000 2.170 319 E HA 0.052 4.404 4.350 0.004 0.000 0.191 319 E C 2.323 178.923 176.600 -0.001 0.000 0.981 319 E CA -0.001 56.388 56.400 -0.018 0.000 0.830 319 E CB 0.213 29.889 29.700 -0.040 0.000 0.775 319 E HN 0.260 nan 8.360 nan 0.000 0.470 320 I N 0.341 120.907 120.570 -0.007 0.000 2.315 320 I HA -0.238 3.934 4.170 0.004 0.000 0.248 320 I C 2.073 178.196 176.117 0.009 0.000 1.117 320 I CA 0.635 61.940 61.300 0.009 0.000 1.404 320 I CB -0.087 37.905 38.000 -0.013 0.000 1.071 320 I HN 0.018 nan 8.210 nan 0.000 0.419 321 V N 0.970 120.879 119.914 -0.009 0.000 2.216 321 V HA -0.303 3.819 4.120 0.004 0.000 0.242 321 V C 2.675 178.758 176.094 -0.018 0.000 1.042 321 V CA 2.021 64.308 62.300 -0.021 0.000 0.991 321 V CB -1.112 30.696 31.823 -0.026 0.000 0.633 321 V HN 0.488 nan 8.190 nan 0.000 0.449 322 A N 0.028 122.841 122.820 -0.012 0.000 1.870 322 A HA -0.383 3.939 4.320 0.004 0.000 0.219 322 A C 2.156 179.743 177.584 0.006 0.000 1.286 322 A CA 2.853 54.886 52.037 -0.006 0.000 0.682 322 A CB -0.938 18.060 19.000 -0.003 0.000 0.844 322 A HN 0.568 nan 8.150 nan 0.000 0.460 323 K N -1.269 119.145 120.400 0.024 0.000 2.444 323 K HA -0.019 4.303 4.320 0.004 0.000 0.200 323 K C 0.943 177.564 176.600 0.034 0.000 1.045 323 K CA 0.611 56.925 56.287 0.045 0.000 0.934 323 K CB -0.606 31.949 32.500 0.091 0.000 0.756 323 K HN 1.132 nan 8.250 nan 0.000 0.477 324 G N 2.101 110.910 108.800 0.015 0.000 2.368 324 G HA2 -0.212 3.750 3.960 0.004 0.000 0.290 324 G HA3 -0.212 3.750 3.960 0.004 0.000 0.290 324 G C 0.327 175.241 174.900 0.023 0.000 1.098 324 G CA 0.394 45.493 45.100 -0.002 0.000 1.073 324 G HN 0.532 nan 8.290 nan 0.000 0.511 325 I N -3.057 117.545 120.570 0.054 0.000 4.240 325 I HA 0.228 4.401 4.170 0.004 0.000 0.331 325 I C 1.786 178.012 176.117 0.181 0.000 1.381 325 I CA 0.643 62.010 61.300 0.111 0.000 1.136 325 I CB 0.105 38.192 38.000 0.144 0.000 1.137 325 I HN 0.097 nan 8.210 nan 0.000 0.411 326 T N -0.780 113.849 114.554 0.126 0.000 2.962 326 T HA -0.108 4.245 4.350 0.004 0.000 0.270 326 T C 1.948 176.814 174.700 0.276 0.000 1.088 326 T CA 1.397 63.619 62.100 0.204 0.000 1.127 326 T CB -0.538 68.435 68.868 0.176 0.000 0.883 326 T HN 0.556 nan 8.240 nan 0.000 0.493 327 S N 2.078 117.858 115.700 0.135 0.000 2.481 327 S HA -0.087 4.385 4.470 0.004 0.000 0.231 327 S C 2.065 176.718 174.600 0.089 0.000 0.996 327 S CA 1.023 59.290 58.200 0.113 0.000 0.942 327 S CB -1.081 62.114 63.200 -0.009 0.000 0.768 327 S HN 0.724 nan 8.310 nan 0.000 0.520 328 T N -2.478 112.120 114.554 0.074 0.000 3.129 328 T HA 0.288 4.641 4.350 0.004 0.000 0.251 328 T C 0.732 175.265 174.700 -0.278 0.000 1.117 328 T CA -0.047 61.993 62.100 -0.100 0.000 1.034 328 T CB -0.551 68.210 68.868 -0.178 0.000 0.968 328 T HN 0.388 nan 8.240 nan 0.000 0.526 329 F N -0.263 119.734 119.950 0.078 0.000 2.752 329 F HA 0.488 5.017 4.527 0.004 0.000 0.310 329 F C 0.142 176.009 175.800 0.112 0.000 1.097 329 F CA -1.099 56.919 58.000 0.031 0.000 1.238 329 F CB 0.880 39.845 39.000 -0.058 0.000 1.061 329 F HN 0.240 nan 8.300 nan 0.000 0.591 330 F N 3.442 123.471 119.950 0.132 0.000 2.769 330 F HA 0.492 5.021 4.527 0.004 0.000 0.358 330 F C -2.504 173.338 175.800 0.071 0.000 1.285 330 F CA -3.095 54.918 58.000 0.022 0.000 1.199 330 F CB 0.862 39.776 39.000 -0.143 0.000 1.558 330 F HN -0.246 nan 8.300 nan 0.000 0.583 331 P HA 0.060 nan 4.420 nan 0.000 0.255 331 P C -0.890 176.311 177.300 -0.165 0.000 1.357 331 P CA 0.666 63.703 63.100 -0.104 0.000 0.839 331 P CB -0.343 31.362 31.700 0.009 0.000 1.356 332 H N -4.090 114.677 119.070 -0.505 0.000 2.960 332 H HA 0.677 5.235 4.556 0.004 0.000 0.338 332 H C 0.240 175.331 175.328 -0.396 0.000 1.261 332 H CA -1.030 54.815 56.048 -0.338 0.000 1.136 332 H CB 0.227 29.896 29.762 -0.156 0.000 1.875 332 H HN -0.106 nan 8.280 nan 0.000 0.550 333 G N -0.274 108.557 108.800 0.053 0.000 2.664 333 G HA2 0.154 4.117 3.960 0.004 0.000 0.242 333 G HA3 0.154 4.117 3.960 0.004 0.000 0.242 333 G C 0.401 175.498 174.900 0.328 0.000 1.225 333 G CA 0.051 45.267 45.100 0.193 0.000 0.849 333 G HN 0.721 nan 8.290 nan 0.000 0.581 334 L N 0.423 121.932 121.223 0.476 0.000 2.162 334 L HA 0.450 4.792 4.340 0.004 0.000 0.205 334 L C 1.151 178.236 176.870 0.358 0.000 1.086 334 L CA 1.977 57.067 54.840 0.417 0.000 0.778 334 L CB -0.398 41.817 42.059 0.259 0.000 0.928 334 L HN 0.825 nan 8.230 nan 0.000 0.446 335 G N -2.241 106.803 108.800 0.407 0.000 2.550 335 G HA2 0.532 4.495 3.960 0.004 0.000 0.293 335 G HA3 0.532 4.495 3.960 0.004 0.000 0.293 335 G C -2.002 172.928 174.900 0.049 0.000 1.402 335 G CA -0.120 45.088 45.100 0.181 0.000 0.784 335 G HN 0.584 nan 8.290 nan 0.000 0.482 336 H N -1.960 117.101 119.070 -0.015 0.000 3.046 336 H HA 0.609 5.168 4.556 0.004 0.000 0.361 336 H C -0.830 174.407 175.328 -0.153 0.000 1.235 336 H CA -1.012 54.960 56.048 -0.127 0.000 1.146 336 H CB 0.751 30.421 29.762 -0.154 0.000 1.859 336 H HN 0.516 nan 8.280 nan 0.000 0.548 337 H N 1.149 120.137 119.070 -0.137 0.000 2.836 337 H HA 0.313 4.871 4.556 0.004 0.000 0.368 337 H C -0.141 175.135 175.328 -0.087 0.000 1.164 337 H CA 0.776 56.599 56.048 -0.375 0.000 1.425 337 H CB 1.314 30.833 29.762 -0.406 0.000 1.414 337 H HN 0.630 nan 8.280 nan 0.000 0.614 338 I N 0.138 120.697 120.570 -0.018 0.000 2.841 338 I HA 0.476 4.648 4.170 0.004 0.000 0.298 338 I C -0.263 175.883 176.117 0.049 0.000 1.304 338 I CA -0.154 61.194 61.300 0.080 0.000 1.019 338 I CB 1.900 39.968 38.000 0.114 0.000 1.282 338 I HN 0.730 nan 8.210 nan 0.000 0.432 339 G N 4.928 113.779 108.800 0.085 0.000 3.183 339 G HA2 0.110 4.073 3.960 0.004 0.000 0.140 339 G HA3 0.110 4.073 3.960 0.004 0.000 0.140 339 G C 0.190 175.126 174.900 0.059 0.000 1.209 339 G CA -0.184 45.007 45.100 0.151 0.000 1.438 339 G HN 0.506 nan 8.290 nan 0.000 0.700 340 L N 1.080 122.228 121.223 -0.125 0.000 2.275 340 L HA 0.181 4.523 4.340 0.004 0.000 0.215 340 L C 1.016 177.796 176.870 -0.150 0.000 1.119 340 L CA 1.096 55.747 54.840 -0.314 0.000 0.790 340 L CB -0.114 41.748 42.059 -0.328 0.000 0.919 340 L HN 0.298 nan 8.230 nan 0.000 0.443 341 Q N -1.647 118.102 119.800 -0.083 0.000 2.356 341 Q HA 0.213 4.555 4.340 0.004 0.000 0.270 341 Q C 0.814 176.803 176.000 -0.018 0.000 1.058 341 Q CA -0.514 55.248 55.803 -0.068 0.000 0.802 341 Q CB 2.825 31.506 28.738 -0.094 0.000 1.303 341 Q HN -0.175 nan 8.270 nan 0.000 0.444 342 V N 0.871 120.764 119.914 -0.034 0.000 2.250 342 V HA -0.278 3.844 4.120 0.004 0.000 0.250 342 V C 0.527 176.652 176.094 0.050 0.000 1.060 342 V CA 1.787 64.079 62.300 -0.015 0.000 1.030 342 V CB -0.500 31.210 31.823 -0.187 0.000 0.643 342 V HN 0.749 nan 8.190 nan 0.000 0.445 343 H N -0.070 118.894 119.070 -0.178 0.000 2.726 343 H HA 0.238 4.796 4.556 0.004 0.000 0.244 343 H C -0.243 175.017 175.328 -0.112 0.000 1.669 343 H CA -0.971 54.919 56.048 -0.263 0.000 1.293 343 H CB 0.049 29.596 29.762 -0.359 0.000 1.640 343 H HN 0.305 nan 8.280 nan 0.000 0.553 344 D N 1.869 122.317 120.400 0.080 0.000 2.364 344 D HA -0.041 4.601 4.640 0.004 0.000 0.236 344 D C 0.581 176.821 176.300 -0.100 0.000 1.221 344 D CA -0.134 53.850 54.000 -0.027 0.000 0.891 344 D CB 1.085 41.868 40.800 -0.030 0.000 1.190 344 D HN 0.268 nan 8.370 nan 0.000 0.449 345 V N -0.967 118.831 119.914 -0.194 0.000 3.556 345 V HA 0.927 5.049 4.120 0.004 0.000 0.292 345 V C 0.717 176.658 176.094 -0.256 0.000 1.030 345 V CA 0.254 62.397 62.300 -0.262 0.000 1.009 345 V CB 0.528 32.035 31.823 -0.527 0.000 1.242 345 V HN 0.867 nan 8.190 nan 0.000 0.431 346 G N -1.779 106.909 108.800 -0.187 0.000 2.354 346 G HA2 0.576 4.538 3.960 0.004 0.000 0.582 346 G HA3 0.576 4.538 3.960 0.004 0.000 0.582 346 G C 0.023 174.873 174.900 -0.084 0.000 1.316 346 G CA -0.162 44.808 45.100 -0.216 0.000 0.995 346 G HN 2.979 nan 8.290 nan 0.000 0.573 347 G N -1.678 107.109 108.800 -0.022 0.000 2.697 347 G HA2 0.418 4.380 3.960 0.004 0.000 0.686 347 G HA3 0.418 4.380 3.960 0.004 0.000 0.686 347 G C -0.317 174.784 174.900 0.335 0.000 1.179 347 G CA 0.206 45.403 45.100 0.161 0.000 0.765 347 G HN 2.081 nan 8.290 nan 0.000 0.649 348 F N 4.463 124.531 119.950 0.197 0.000 2.571 348 F HA 0.405 4.935 4.527 0.004 0.000 0.390 348 F C 1.699 177.528 175.800 0.048 0.000 1.043 348 F CA 0.836 58.883 58.000 0.080 0.000 1.164 348 F CB 0.061 39.083 39.000 0.037 0.000 1.049 348 F HN 1.275 nan 8.300 nan 0.000 0.552 349 M N 5.315 124.578 119.600 -0.561 0.000 3.892 349 M HA -0.164 4.319 4.480 0.004 0.000 0.158 349 M C 0.230 176.465 176.300 -0.109 0.000 1.509 349 M CA 0.482 55.546 55.300 -0.393 0.000 1.050 349 M CB -2.113 30.150 32.600 -0.562 0.000 1.335 349 M HN 1.153 nan 8.290 nan 0.000 0.336 367 R N 2.073 122.538 120.500 -0.058 0.000 2.539 367 R HA 0.396 4.739 4.340 0.004 0.000 0.275 367 R C 1.007 177.434 176.300 0.211 0.000 1.077 367 R CA 0.536 56.674 56.100 0.064 0.000 1.097 367 R CB -0.435 29.902 30.300 0.062 0.000 1.018 367 R HN 0.955 nan 8.270 nan 0.000 0.483 368 C N 0.371 119.776 119.300 0.174 0.000 2.449 368 C HA -0.047 4.415 4.460 0.004 0.000 0.283 368 C C 2.686 177.752 174.990 0.126 0.000 1.453 368 C CA 1.513 60.624 59.018 0.155 0.000 1.779 368 C CB -0.701 27.062 27.740 0.038 0.000 1.779 368 C HN 0.965 nan 8.230 nan 0.000 0.546 369 T N -0.733 113.888 114.554 0.111 0.000 3.037 369 T HA 0.052 4.405 4.350 0.004 0.000 0.252 369 T C 0.932 175.694 174.700 0.102 0.000 1.073 369 T CA -0.052 62.099 62.100 0.086 0.000 1.091 369 T CB -0.152 68.753 68.868 0.063 0.000 0.935 369 T HN 0.499 nan 8.240 nan 0.000 0.488 370 R N 1.774 122.352 120.500 0.130 0.000 2.698 370 R HA 0.145 4.487 4.340 0.004 0.000 0.266 370 R C -0.591 175.801 176.300 0.153 0.000 1.026 370 R CA 0.395 56.581 56.100 0.144 0.000 1.102 370 R CB 0.369 30.761 30.300 0.154 0.000 0.978 370 R HN 0.303 nan 8.270 nan 0.000 0.436 371 K N 4.537 125.028 120.400 0.152 0.000 2.206 371 K HA 0.288 4.610 4.320 0.004 0.000 0.264 371 K C -0.357 176.348 176.600 0.175 0.000 0.967 371 K CA -0.553 55.815 56.287 0.135 0.000 0.844 371 K CB 1.668 34.234 32.500 0.110 0.000 1.099 371 K HN 0.482 nan 8.250 nan 0.000 0.441 372 I N 3.409 124.052 120.570 0.122 0.000 2.517 372 I HA -0.023 4.149 4.170 0.004 0.000 0.285 372 I C 0.306 176.521 176.117 0.163 0.000 1.106 372 I CA 0.590 61.967 61.300 0.128 0.000 1.402 372 I CB 0.229 38.148 38.000 -0.135 0.000 1.399 372 I HN 0.521 nan 8.210 nan 0.000 0.535 373 E N 4.556 124.906 120.200 0.251 0.000 2.359 373 E HA 0.657 5.009 4.350 0.004 0.000 0.266 373 E C -0.617 176.118 176.600 0.224 0.000 0.920 373 E CA -1.160 55.377 56.400 0.228 0.000 0.788 373 E CB 1.732 31.618 29.700 0.309 0.000 1.279 373 E HN 0.655 nan 8.360 nan 0.000 0.438 374 A N 1.447 124.385 122.820 0.197 0.000 2.483 374 A HA 0.079 4.402 4.320 0.004 0.000 0.238 374 A C 0.272 177.966 177.584 0.183 0.000 1.070 374 A CA 0.691 52.829 52.037 0.167 0.000 0.770 374 A CB -0.466 18.625 19.000 0.151 0.000 1.008 374 A HN 0.973 nan 8.150 nan 0.000 0.497 375 N N -0.872 117.887 118.700 0.099 0.000 2.925 375 N HA -0.159 4.583 4.740 0.004 0.000 0.244 375 N C -0.318 175.185 175.510 -0.010 0.000 1.000 375 N CA 1.091 54.178 53.050 0.062 0.000 0.895 375 N CB -0.953 37.626 38.487 0.153 0.000 1.119 375 N HN 0.869 nan 8.380 nan 0.000 0.569 376 Q N 0.543 120.334 119.800 -0.017 0.000 2.214 376 Q HA 0.640 4.982 4.340 0.004 0.000 0.251 376 Q C -0.465 175.452 176.000 -0.139 0.000 0.936 376 Q CA -0.545 55.177 55.803 -0.136 0.000 0.894 376 Q CB 2.359 31.070 28.738 -0.046 0.000 1.252 376 Q HN -0.014 nan 8.270 nan 0.000 0.448 377 V N 2.265 121.985 119.914 -0.324 0.000 2.604 377 V HA 0.560 4.683 4.120 0.004 0.000 0.305 377 V C -0.904 174.873 176.094 -0.528 0.000 1.043 377 V CA -0.637 61.522 62.300 -0.236 0.000 0.888 377 V CB 0.865 32.614 31.823 -0.124 0.000 0.995 377 V HN 0.566 nan 8.190 nan 0.000 0.429 378 F N 0.928 120.798 119.950 -0.134 0.000 2.640 378 F HA 0.783 5.313 4.527 0.004 0.000 0.324 378 F C 0.425 176.104 175.800 -0.202 0.000 1.077 378 F CA -0.745 57.126 58.000 -0.215 0.000 0.965 378 F CB 2.299 41.162 39.000 -0.227 0.000 1.351 378 F HN 0.516 nan 8.300 nan 0.000 0.487 379 T N -0.012 114.498 114.554 -0.072 0.000 2.856 379 T HA 0.763 5.115 4.350 0.004 0.000 0.283 379 T C -1.141 173.535 174.700 -0.041 0.000 1.008 379 T CA -0.672 61.350 62.100 -0.130 0.000 0.997 379 T CB 1.263 69.919 68.868 -0.354 0.000 0.992 379 T HN 0.332 nan 8.240 nan 0.000 0.454 380 I N 3.386 123.952 120.570 -0.008 0.000 2.410 380 I HA 0.356 4.528 4.170 0.004 0.000 0.286 380 I C 0.020 176.151 176.117 0.023 0.000 1.009 380 I CA -0.757 60.548 61.300 0.010 0.000 1.111 380 I CB 1.312 39.297 38.000 -0.024 0.000 1.262 380 I HN 0.985 nan 8.210 nan 0.000 0.443 381 E N 7.459 127.708 120.200 0.082 0.000 3.352 381 E HA 0.370 4.723 4.350 0.004 0.000 0.254 381 E C -2.932 173.770 176.600 0.170 0.000 1.229 381 E CA -1.518 54.960 56.400 0.129 0.000 0.949 381 E CB 1.198 31.020 29.700 0.202 0.000 1.373 381 E HN 0.240 nan 8.360 nan 0.000 0.392 382 P HA 0.331 nan 4.420 nan 0.000 0.277 382 P C 0.064 177.215 177.300 -0.249 0.000 1.240 382 P CA 0.097 63.012 63.100 -0.309 0.000 0.798 382 P CB 1.721 33.138 31.700 -0.471 0.000 0.979 383 G N 1.107 109.634 108.800 -0.455 0.000 2.692 383 G HA2 0.547 4.509 3.960 0.004 0.000 0.291 383 G HA3 0.547 4.509 3.960 0.004 0.000 0.291 383 G C -2.105 172.400 174.900 -0.659 0.000 1.423 383 G CA -0.456 44.402 45.100 -0.405 0.000 0.843 383 G HN 0.562 nan 8.290 nan 0.000 0.486 384 L N 1.221 121.907 121.223 -0.896 0.000 2.446 384 L HA 0.650 4.992 4.340 0.004 0.000 0.268 384 L C -1.746 174.610 176.870 -0.856 0.000 0.975 384 L CA -0.700 53.731 54.840 -0.682 0.000 0.848 384 L CB 1.093 42.849 42.059 -0.506 0.000 1.225 384 L HN 0.629 nan 8.230 nan 0.000 0.410 385 Y N 4.138 124.329 120.300 -0.181 0.000 2.536 385 Y HA 0.536 5.088 4.550 0.003 0.000 0.347 385 Y C -0.498 175.163 175.900 -0.399 0.000 1.000 385 Y CA -0.988 56.970 58.100 -0.236 0.000 1.051 385 Y CB 1.781 40.232 38.460 -0.016 0.000 1.259 385 Y HN 0.333 nan 8.280 nan 0.000 0.468 386 F N 2.633 122.788 119.950 0.343 0.000 2.319 386 F HA 0.458 4.987 4.527 0.003 0.000 0.356 386 F C -0.457 175.429 175.800 0.143 0.000 1.100 386 F CA -0.901 57.236 58.000 0.229 0.000 1.220 386 F CB 0.219 39.371 39.000 0.254 0.000 1.506 386 F HN 0.258 nan 8.300 nan 0.000 0.512 387 I N 3.618 124.287 120.570 0.165 0.000 2.282 387 I HA 0.066 4.238 4.170 0.004 0.000 0.290 387 I C 1.252 177.411 176.117 0.071 0.000 1.090 387 I CA -0.346 61.009 61.300 0.091 0.000 1.231 387 I CB 0.580 38.596 38.000 0.027 0.000 1.434 387 I HN 0.472 nan 8.210 nan 0.000 0.487 388 D N 3.387 123.847 120.400 0.100 0.000 2.191 388 D HA -0.302 4.341 4.640 0.004 0.000 0.195 388 D C 1.818 178.152 176.300 0.057 0.000 1.003 388 D CA 1.992 56.048 54.000 0.094 0.000 0.867 388 D CB -0.021 40.828 40.800 0.081 0.000 0.926 388 D HN 0.494 nan 8.370 nan 0.000 0.450 389 S N -0.510 115.208 115.700 0.031 0.000 2.368 389 S HA -0.138 4.335 4.470 0.004 0.000 0.225 389 S C 1.997 176.603 174.600 0.009 0.000 1.030 389 S CA 0.649 58.857 58.200 0.014 0.000 0.999 389 S CB -0.311 62.890 63.200 0.001 0.000 0.844 389 S HN 0.207 nan 8.310 nan 0.000 0.459 390 L N 0.751 121.971 121.223 -0.006 0.000 2.179 390 L HA 0.268 4.611 4.340 0.004 0.000 0.208 390 L C 2.076 178.927 176.870 -0.032 0.000 1.096 390 L CA 0.969 55.791 54.840 -0.031 0.000 0.779 390 L CB -0.741 41.282 42.059 -0.060 0.000 0.922 390 L HN 0.309 nan 8.230 nan 0.000 0.443 391 L N -0.689 120.531 121.223 -0.005 0.000 2.056 391 L HA -0.013 4.329 4.340 0.004 0.000 0.207 391 L C 2.398 179.391 176.870 0.206 0.000 1.078 391 L CA 1.873 56.756 54.840 0.072 0.000 0.749 391 L CB -1.663 40.495 42.059 0.166 0.000 0.901 391 L HN 0.299 nan 8.230 nan 0.000 0.433 392 G N -0.781 108.094 108.800 0.124 0.000 2.480 392 G HA2 -0.287 3.675 3.960 0.004 0.000 0.216 392 G HA3 -0.287 3.675 3.960 0.004 0.000 0.216 392 G C 1.219 176.166 174.900 0.078 0.000 1.200 392 G CA 0.826 45.975 45.100 0.082 0.000 0.782 392 G HN 0.384 nan 8.290 nan 0.000 0.554 393 D N 0.130 120.560 120.400 0.050 0.000 2.315 393 D HA -0.115 4.527 4.640 0.004 0.000 0.211 393 D C 2.244 178.584 176.300 0.065 0.000 0.977 393 D CA 0.596 54.619 54.000 0.040 0.000 0.894 393 D CB -0.114 40.697 40.800 0.019 0.000 0.910 393 D HN 0.293 nan 8.370 nan 0.000 0.490 394 L N 0.446 121.736 121.223 0.111 0.000 2.179 394 L HA 0.111 4.453 4.340 0.004 0.000 0.208 394 L C 2.001 179.005 176.870 0.224 0.000 1.096 394 L CA 1.173 56.101 54.840 0.146 0.000 0.779 394 L CB -0.434 41.713 42.059 0.146 0.000 0.922 394 L HN -0.061 nan 8.230 nan 0.000 0.443 395 A N -0.683 122.307 122.820 0.284 0.000 2.168 395 A HA 0.262 4.584 4.320 0.004 0.000 0.215 395 A C 2.047 179.677 177.584 0.078 0.000 1.152 395 A CA 0.882 53.056 52.037 0.229 0.000 0.716 395 A CB -0.760 18.219 19.000 -0.036 0.000 0.794 395 A HN 0.467 nan 8.150 nan 0.000 0.465 396 A N -0.126 122.730 122.820 0.060 0.000 2.337 396 A HA 0.435 4.757 4.320 0.004 0.000 0.227 396 A C 0.976 178.576 177.584 0.026 0.000 1.259 396 A CA 0.823 52.874 52.037 0.024 0.000 0.870 396 A CB -0.635 18.372 19.000 0.013 0.000 0.927 396 A HN 0.599 nan 8.150 nan 0.000 0.497 397 T N -3.042 111.537 114.554 0.042 0.000 2.906 397 T HA 0.446 4.798 4.350 0.004 0.000 0.295 397 T C -0.724 173.984 174.700 0.012 0.000 1.075 397 T CA -0.255 61.860 62.100 0.025 0.000 1.005 397 T CB 1.368 70.252 68.868 0.027 0.000 1.136 397 T HN 0.178 nan 8.240 nan 0.000 0.498 398 D N 1.206 121.598 120.400 -0.013 0.000 2.848 398 D HA 0.186 4.828 4.640 0.004 0.000 0.232 398 D C 0.509 176.724 176.300 -0.142 0.000 1.107 398 D CA -0.340 53.627 54.000 -0.054 0.000 1.020 398 D CB -0.421 40.357 40.800 -0.037 0.000 1.148 398 D HN 0.482 nan 8.370 nan 0.000 0.453 399 N N 0.034 118.663 118.700 -0.119 0.000 2.104 399 N HA -0.073 4.670 4.740 0.004 0.000 0.227 399 N C 1.111 176.580 175.510 -0.070 0.000 1.321 399 N CA -0.150 52.797 53.050 -0.172 0.000 0.877 399 N CB 0.099 38.580 38.487 -0.009 0.000 1.117 399 N HN 0.140 nan 8.380 nan 0.000 0.486 400 N N 2.872 121.613 118.700 0.068 0.000 2.132 400 N HA -0.224 4.518 4.740 0.004 0.000 0.191 400 N C 1.645 177.331 175.510 0.293 0.000 1.015 400 N CA 1.767 54.998 53.050 0.301 0.000 0.864 400 N CB 0.146 38.784 38.487 0.252 0.000 1.006 400 N HN 0.512 nan 8.380 nan 0.000 0.430 401 Q N -0.487 119.359 119.800 0.076 0.000 2.030 401 Q HA -0.172 4.171 4.340 0.004 0.000 0.204 401 Q C 1.305 177.408 176.000 0.172 0.000 0.986 401 Q CA 1.794 57.655 55.803 0.097 0.000 0.843 401 Q CB -1.148 27.590 28.738 -0.000 0.000 0.904 401 Q HN 0.662 nan 8.270 nan 0.000 0.420 402 H N 0.638 119.756 119.070 0.080 0.000 2.570 402 H HA 0.107 4.665 4.556 0.004 0.000 0.280 402 H C 0.130 175.444 175.328 -0.024 0.000 1.038 402 H CA -0.113 55.953 56.048 0.030 0.000 1.186 402 H CB -0.407 29.370 29.762 0.025 0.000 1.339 402 H HN 0.392 nan 8.280 nan 0.000 0.615 403 I N -1.365 119.215 120.570 0.017 0.000 2.474 403 I HA 0.202 4.375 4.170 0.004 0.000 0.294 403 I C -0.161 175.781 176.117 -0.292 0.000 1.005 403 I CA -1.194 59.974 61.300 -0.221 0.000 1.113 403 I CB 1.587 39.288 38.000 -0.498 0.000 1.289 403 I HN -0.191 nan 8.210 nan 0.000 0.436 404 N N 5.835 124.416 118.700 -0.199 0.000 3.050 404 N HA 0.060 4.802 4.740 0.004 0.000 0.289 404 N C 0.236 175.709 175.510 -0.061 0.000 1.209 404 N CA -0.086 52.921 53.050 -0.071 0.000 1.154 404 N CB -0.449 38.025 38.487 -0.022 0.000 1.444 404 N HN 0.840 nan 8.380 nan 0.000 0.529 405 W N 0.804 122.156 121.300 0.088 0.000 2.313 405 W HA -0.173 4.489 4.660 0.004 0.000 0.293 405 W C 1.598 178.150 176.519 0.055 0.000 1.216 405 W CA 0.469 57.861 57.345 0.079 0.000 1.223 405 W CB 0.144 29.643 29.460 0.065 0.000 1.138 405 W HN 0.378 nan 8.180 nan 0.000 0.535 406 D N -0.047 120.503 120.400 0.251 0.000 2.178 406 D HA -0.147 4.495 4.640 0.004 0.000 0.202 406 D C 1.894 178.257 176.300 0.104 0.000 0.974 406 D CA 1.254 55.349 54.000 0.158 0.000 0.841 406 D CB -0.259 40.613 40.800 0.119 0.000 0.953 406 D HN 0.101 nan 8.370 nan 0.000 0.478 407 K N 1.016 121.461 120.400 0.075 0.000 2.103 407 K HA -0.047 4.275 4.320 0.004 0.000 0.204 407 K C 1.961 178.547 176.600 -0.024 0.000 1.052 407 K CA 0.474 56.779 56.287 0.030 0.000 0.945 407 K CB -0.376 32.136 32.500 0.020 0.000 0.722 407 K HN -0.104 nan 8.250 nan 0.000 0.443 408 V N 0.987 120.901 119.914 0.001 0.000 2.233 408 V HA -0.261 3.861 4.120 0.004 0.000 0.247 408 V C 2.247 178.304 176.094 -0.060 0.000 1.050 408 V CA 2.165 64.435 62.300 -0.049 0.000 1.010 408 V CB -0.968 30.942 31.823 0.145 0.000 0.637 408 V HN 0.467 nan 8.190 nan 0.000 0.444 409 A N -0.873 121.991 122.820 0.074 0.000 2.131 409 A HA -0.260 4.062 4.320 0.004 0.000 0.220 409 A C 2.222 179.823 177.584 0.029 0.000 1.158 409 A CA 1.854 53.928 52.037 0.062 0.000 0.665 409 A CB -0.539 18.518 19.000 0.096 0.000 0.795 409 A HN 0.691 nan 8.150 nan 0.000 0.460 410 E N -0.661 119.551 120.200 0.019 0.000 2.285 410 E HA 0.001 4.353 4.350 0.004 0.000 0.194 410 E C 1.537 178.195 176.600 0.097 0.000 0.997 410 E CA 0.597 57.031 56.400 0.057 0.000 0.845 410 E CB -0.021 29.714 29.700 0.059 0.000 0.782 410 E HN 0.671 nan 8.360 nan 0.000 0.491 411 L N -0.329 120.862 121.223 -0.053 0.000 2.500 411 L HA 0.130 4.472 4.340 0.004 0.000 0.219 411 L C 2.366 179.229 176.870 -0.012 0.000 1.057 411 L CA -0.000 54.821 54.840 -0.031 0.000 0.854 411 L CB -0.189 41.563 42.059 -0.512 0.000 1.078 411 L HN -0.045 nan 8.230 nan 0.000 0.480 412 K N 1.292 121.575 120.400 -0.195 0.000 2.169 412 K HA -0.237 4.085 4.320 0.004 0.000 0.213 412 K C -0.956 175.677 176.600 0.055 0.000 1.050 412 K CA 2.006 58.300 56.287 0.012 0.000 0.935 412 K CB -0.773 31.750 32.500 0.039 0.000 0.722 412 K HN 0.206 nan 8.250 nan 0.000 0.468 413 P HA -0.031 nan 4.420 nan 0.000 0.252 413 P C -0.129 176.860 177.300 -0.519 0.000 1.265 413 P CA 0.789 63.733 63.100 -0.261 0.000 0.775 413 P CB 0.018 31.511 31.700 -0.345 0.000 1.128 414 F N -2.072 117.767 119.950 -0.185 0.000 2.728 414 F HA 0.329 4.858 4.527 0.003 0.000 0.314 414 F C 2.020 177.726 175.800 -0.157 0.000 1.094 414 F CA 0.606 58.336 58.000 -0.451 0.000 1.217 414 F CB -0.115 38.099 39.000 -1.310 0.000 1.056 414 F HN -0.002 nan 8.300 nan 0.000 0.577 415 G N 0.777 109.708 108.800 0.219 0.000 5.452 415 G HA2 -0.073 3.890 3.960 0.004 0.000 0.310 415 G HA3 -0.073 3.890 3.960 0.004 0.000 0.310 415 G C 0.649 175.816 174.900 0.445 0.000 1.392 415 G CA 0.144 45.413 45.100 0.282 0.000 0.942 415 G HN 0.992 nan 8.290 nan 0.000 0.776 416 G N -1.361 107.719 108.800 0.468 0.000 2.430 416 G HA2 0.634 4.596 3.960 0.004 0.000 0.300 416 G HA3 0.634 4.596 3.960 0.004 0.000 0.300 416 G C -1.658 173.473 174.900 0.385 0.000 1.330 416 G CA -0.171 45.192 45.100 0.439 0.000 0.813 416 G HN 1.122 nan 8.290 nan 0.000 0.487 417 I N -0.232 120.356 120.570 0.030 0.000 2.686 417 I HA 0.740 4.912 4.170 0.004 0.000 0.295 417 I C -0.291 175.750 176.117 -0.126 0.000 1.114 417 I CA -0.839 60.437 61.300 -0.041 0.000 1.038 417 I CB 2.715 40.587 38.000 -0.214 0.000 1.238 417 I HN 0.574 nan 8.210 nan 0.000 0.420 418 R N 5.645 126.148 120.500 0.005 0.000 2.566 418 R HA 0.726 5.069 4.340 0.004 0.000 0.271 418 R C -2.163 174.130 176.300 -0.011 0.000 1.071 418 R CA -0.472 55.662 56.100 0.057 0.000 0.915 418 R CB 2.038 32.495 30.300 0.263 0.000 1.228 418 R HN 0.658 nan 8.270 nan 0.000 0.449 419 I N 2.910 123.460 120.570 -0.033 0.000 2.512 419 I HA 0.344 4.516 4.170 0.004 0.000 0.287 419 I C -0.956 175.145 176.117 -0.026 0.000 1.069 419 I CA -0.563 60.696 61.300 -0.068 0.000 1.056 419 I CB 2.145 40.076 38.000 -0.116 0.000 1.229 419 I HN 0.614 nan 8.210 nan 0.000 0.429 420 E N 6.233 126.422 120.200 -0.018 0.000 2.256 420 E HA 0.426 4.779 4.350 0.004 0.000 0.268 420 E C -1.768 174.821 176.600 -0.020 0.000 0.877 420 E CA -0.582 55.823 56.400 0.008 0.000 0.757 420 E CB 2.113 31.851 29.700 0.062 0.000 1.183 420 E HN 0.475 nan 8.360 nan 0.000 0.418 421 D N 2.830 123.219 120.400 -0.018 0.000 2.450 421 D HA 0.336 4.978 4.640 0.004 0.000 0.238 421 D C -0.923 175.373 176.300 -0.006 0.000 1.020 421 D CA -0.657 53.331 54.000 -0.021 0.000 1.010 421 D CB 1.605 42.389 40.800 -0.028 0.000 1.342 421 D HN 0.453 nan 8.370 nan 0.000 0.530 422 N N 0.371 119.072 118.700 0.002 0.000 2.443 422 N HA 0.454 5.197 4.740 0.004 0.000 0.269 422 N C -0.923 174.595 175.510 0.014 0.000 0.985 422 N CA -0.441 52.616 53.050 0.010 0.000 0.921 422 N CB 1.667 40.171 38.487 0.027 0.000 1.195 422 N HN 0.158 nan 8.380 nan 0.000 0.492 423 I N 2.859 123.448 120.570 0.032 0.000 2.406 423 I HA 0.378 4.550 4.170 0.004 0.000 0.290 423 I C -0.149 175.994 176.117 0.043 0.000 0.999 423 I CA -0.498 60.823 61.300 0.035 0.000 1.124 423 I CB 1.705 39.725 38.000 0.033 0.000 1.289 423 I HN 0.355 nan 8.210 nan 0.000 0.441 424 I N 6.180 126.736 120.570 -0.023 0.000 2.395 424 I HA 0.261 4.434 4.170 0.004 0.000 0.289 424 I C -0.419 175.602 176.117 -0.160 0.000 1.023 424 I CA -0.703 60.524 61.300 -0.122 0.000 1.350 424 I CB 1.185 39.038 38.000 -0.243 0.000 1.409 424 I HN 0.194 nan 8.210 nan 0.000 0.507 425 V N 6.485 126.333 119.914 -0.109 0.000 2.311 425 V HA 0.263 4.386 4.120 0.004 0.000 0.275 425 V C 0.148 176.180 176.094 -0.104 0.000 1.022 425 V CA -0.636 61.639 62.300 -0.042 0.000 0.830 425 V CB 0.470 32.358 31.823 0.108 0.000 1.012 425 V HN 0.566 nan 8.190 nan 0.000 0.452 426 H N 3.213 122.323 119.070 0.066 0.000 2.495 426 H HA 0.211 4.769 4.556 0.004 0.000 0.350 426 H C 1.200 176.562 175.328 0.056 0.000 1.202 426 H CA -0.143 55.940 56.048 0.058 0.000 1.322 426 H CB 1.614 31.400 29.762 0.039 0.000 1.544 426 H HN 0.811 nan 8.280 nan 0.000 0.565 427 E N 0.620 120.938 120.200 0.196 0.000 2.118 427 E HA -0.213 4.140 4.350 0.004 0.000 0.195 427 E C 0.326 176.984 176.600 0.096 0.000 0.992 427 E CA 1.998 58.470 56.400 0.121 0.000 0.804 427 E CB -0.065 29.692 29.700 0.096 0.000 0.741 427 E HN 0.717 nan 8.360 nan 0.000 0.458 428 D N 0.151 120.611 120.400 0.100 0.000 2.366 428 D HA 0.020 4.663 4.640 0.004 0.000 0.205 428 D C 0.570 176.910 176.300 0.067 0.000 1.022 428 D CA 0.444 54.481 54.000 0.061 0.000 0.868 428 D CB 0.470 41.286 40.800 0.028 0.000 0.953 428 D HN 0.230 nan 8.370 nan 0.000 0.514 429 S N -1.401 114.369 115.700 0.118 0.000 2.655 429 S HA 0.504 4.977 4.470 0.004 0.000 0.266 429 S C -1.650 173.035 174.600 0.142 0.000 1.149 429 S CA -1.187 57.075 58.200 0.104 0.000 0.818 429 S CB 0.934 64.180 63.200 0.076 0.000 1.130 429 S HN 0.000 nan 8.310 nan 0.000 0.476 430 L N 1.499 122.778 121.223 0.094 0.000 2.317 430 L HA 0.644 4.986 4.340 0.004 0.000 0.281 430 L C -0.024 176.902 176.870 0.093 0.000 1.024 430 L CA -0.020 54.862 54.840 0.069 0.000 0.810 430 L CB 1.266 43.337 42.059 0.020 0.000 1.240 430 L HN 0.941 nan 8.230 nan 0.000 0.427 431 E N 3.027 123.278 120.200 0.085 0.000 2.207 431 E HA 0.148 4.500 4.350 0.004 0.000 0.250 431 E C -0.802 175.819 176.600 0.035 0.000 0.890 431 E CA -0.432 56.021 56.400 0.087 0.000 0.749 431 E CB 0.704 30.498 29.700 0.158 0.000 1.193 431 E HN 0.467 nan 8.360 nan 0.000 0.423 432 N N 5.908 124.622 118.700 0.023 0.000 2.555 432 N HA 0.066 4.809 4.740 0.004 0.000 0.244 432 N C 0.914 176.428 175.510 0.007 0.000 1.114 432 N CA 0.096 53.151 53.050 0.008 0.000 0.963 432 N CB 0.518 39.003 38.487 -0.003 0.000 1.276 432 N HN 0.685 nan 8.380 nan 0.000 0.510 433 M N 1.099 120.704 119.600 0.008 0.000 2.082 433 M HA -0.194 4.288 4.480 0.004 0.000 0.258 433 M C 1.664 177.965 176.300 0.002 0.000 1.069 433 M CA 1.761 57.065 55.300 0.006 0.000 1.102 433 M CB -0.466 32.137 32.600 0.005 0.000 1.336 433 M HN 0.367 nan 8.290 nan 0.000 0.404 434 T N 0.486 115.039 114.554 -0.002 0.000 2.595 434 T HA -0.130 4.223 4.350 0.004 0.000 0.264 434 T C 1.828 176.520 174.700 -0.013 0.000 1.058 434 T CA 1.382 63.475 62.100 -0.012 0.000 1.166 434 T CB -0.414 68.436 68.868 -0.030 0.000 0.863 434 T HN 0.398 nan 8.240 nan 0.000 0.415 435 R N 1.252 121.743 120.500 -0.016 0.000 2.120 435 R HA -0.031 4.311 4.340 0.004 0.000 0.234 435 R C 2.423 178.721 176.300 -0.004 0.000 1.123 435 R CA 1.083 57.175 56.100 -0.014 0.000 0.975 435 R CB -0.326 29.962 30.300 -0.020 0.000 0.866 435 R HN 0.587 nan 8.270 nan 0.000 0.446 436 E N 0.626 120.826 120.200 -0.001 0.000 2.204 436 E HA -0.136 4.217 4.350 0.004 0.000 0.194 436 E C 1.312 177.914 176.600 0.003 0.000 0.989 436 E CA 0.621 57.023 56.400 0.002 0.000 0.824 436 E CB 0.032 29.736 29.700 0.006 0.000 0.756 436 E HN 0.081 nan 8.360 nan 0.000 0.477 437 L N 0.665 121.890 121.223 0.003 0.000 2.610 437 L HA 0.022 4.364 4.340 0.004 0.000 0.232 437 L C 0.087 176.965 176.870 0.014 0.000 1.149 437 L CA 0.842 55.686 54.840 0.006 0.000 0.872 437 L CB -0.690 41.373 42.059 0.007 0.000 0.992 437 L HN 0.069 nan 8.230 nan 0.000 0.447 438 R N -0.697 119.811 120.500 0.013 0.000 3.125 438 R HA -0.190 4.153 4.340 0.004 0.000 0.258 438 R C -0.367 175.953 176.300 0.034 0.000 0.968 438 R CA 0.146 56.258 56.100 0.019 0.000 0.656 438 R CB -2.223 28.090 30.300 0.021 0.000 1.251 438 R HN 0.102 nan 8.270 nan 0.000 0.428 439 L N 1.863 123.102 121.223 0.027 0.000 2.387 439 L HA 0.309 4.652 4.340 0.004 0.000 0.259 439 L C 0.736 177.619 176.870 0.021 0.000 1.050 439 L CA -0.304 54.562 54.840 0.043 0.000 0.922 439 L CB 0.710 42.782 42.059 0.020 0.000 1.280 439 L HN 0.167 nan 8.230 nan 0.000 0.449 440 R N 0.000 120.524 120.500 0.040 0.000 2.786 440 R HA 0.000 4.342 4.340 0.004 0.000 0.208 440 R CA 0.000 56.108 56.100 0.013 0.000 0.921 440 R CB 0.000 30.324 30.300 0.039 0.000 0.687 440 R HN 0.000 nan 8.270 nan 0.000 0.535