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 2vdr_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPNIcTTRGV SScQQcLAVS PMcAWcSDEA LPLGSPRcDL KENLLKDNcA DATA SEQUENCE PESIEFPVSE ARVLEDRPLS DKXXXXXXQV TQVSPQRIAL RLRPDDSKNF DATA SEQUENCE SIQVRQVEDY PVDIYYLMDL SYSMKDDLWS IQNLGTKLAT QMRKLTSNLR DATA SEQUENCE IGFGAFVDKP VSPYMYISPP EALENPcYDM KTTcLPMFGY KHVLTLTDQV DATA SEQUENCE TRFNEEVKKQ SVSRNRDAPE GGFDAIMQAT VcDEKIGWRN DASHLLVFTT DATA SEQUENCE DAKTHIALDG RLAGIVQPND GQcHVGSDNH YSASTTMDYP SLGLMTEKLS DATA SEQUENCE QKNINLIFAV TENVVNLYQN YSELIPGTTV GVLSMDSSNV LQLIVDAYGK DATA SEQUENCE IRSKVELEVR DLPEELSLSF NATcLNNEVI PGLKScMGLK IGDTVSFSIE DATA SEQUENCE AKVRGcPQEK EKSFTIKPVG FKDSLIVQVT FDcDcAcQAQ AEPNSHRcNN DATA SEQUENCE GNGTFEcGVc R 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 P HA 0.476 nan 4.420 nan 0.000 0.278 2 P C -1.020 176.284 177.300 0.007 0.000 1.238 2 P CA -0.210 62.892 63.100 0.003 0.000 0.794 2 P CB 1.458 33.161 31.700 0.005 0.000 0.955 3 N N 0.681 119.386 118.700 0.008 0.000 2.476 3 N HA 0.164 4.904 4.740 0.000 0.000 0.276 3 N C 0.852 176.375 175.510 0.022 0.000 1.204 3 N CA -0.866 52.192 53.050 0.014 0.000 0.974 3 N CB 0.766 39.261 38.487 0.014 0.000 1.204 3 N HN 0.403 nan 8.380 nan 0.000 0.543 4 I N -0.337 120.250 120.570 0.028 0.000 2.394 4 I HA -0.225 3.945 4.170 0.000 0.000 0.251 4 I C 1.046 177.189 176.117 0.043 0.000 1.136 4 I CA 0.891 62.211 61.300 0.033 0.000 1.425 4 I CB -0.095 37.925 38.000 0.033 0.000 1.079 4 I HN 0.676 nan 8.210 nan 0.000 0.425 5 c N 0.527 119.158 118.600 0.052 0.000 2.413 5 c HA -0.165 4.405 4.570 0.000 0.000 0.276 5 c C 2.888 177.017 174.090 0.065 0.000 1.248 5 c CA 1.638 58.009 56.329 0.070 0.000 1.742 5 c CB -1.708 40.849 42.510 0.078 0.000 2.017 5 c HN 0.670 nan 8.230 nan 0.000 0.481 6 T N -1.405 113.173 114.554 0.040 0.000 3.043 6 T HA -0.065 4.285 4.350 0.000 0.000 0.263 6 T C 1.248 175.966 174.700 0.031 0.000 1.094 6 T CA 1.664 63.781 62.100 0.029 0.000 1.127 6 T CB -0.600 68.273 68.868 0.008 0.000 0.905 6 T HN 0.618 nan 8.240 nan 0.000 0.490 7 T N -0.395 114.178 114.554 0.031 0.000 3.223 7 T HA 0.392 4.742 4.350 0.000 0.000 0.259 7 T C 0.507 175.226 174.700 0.031 0.000 1.015 7 T CA -0.795 61.321 62.100 0.027 0.000 0.908 7 T CB -0.240 68.640 68.868 0.020 0.000 1.054 7 T HN 0.283 nan 8.240 nan 0.000 0.567 8 R N 0.750 121.275 120.500 0.042 0.000 2.644 8 R HA 0.461 4.801 4.340 0.000 0.000 0.271 8 R C 1.320 177.650 176.300 0.051 0.000 1.687 8 R CA -0.080 56.045 56.100 0.041 0.000 1.655 8 R CB 0.620 30.944 30.300 0.039 0.000 1.285 8 R HN 0.405 nan 8.270 nan 0.000 0.643 9 G N 1.535 110.364 108.800 0.048 0.000 5.218 9 G HA2 -0.478 3.482 3.960 0.000 0.000 0.342 9 G HA3 -0.478 3.482 3.960 0.000 0.000 0.342 9 G C 0.421 175.371 174.900 0.085 0.000 1.391 9 G CA 0.948 46.081 45.100 0.055 0.000 1.096 9 G HN 1.141 nan 8.290 nan 0.000 0.831 10 V N -2.688 117.286 119.914 0.100 0.000 5.898 10 V HA -0.144 3.976 4.120 0.000 0.000 0.205 10 V C 1.082 177.295 176.094 0.199 0.000 0.697 10 V CA 1.871 64.272 62.300 0.168 0.000 0.666 10 V CB -2.329 29.652 31.823 0.264 0.000 0.661 10 V HN 1.596 nan 8.190 nan 0.000 0.417 11 S N 0.868 116.635 115.700 0.111 0.000 2.496 11 S HA 0.258 4.728 4.470 0.000 0.000 0.224 11 S C 0.852 175.486 174.600 0.057 0.000 0.996 11 S CA 0.706 58.967 58.200 0.102 0.000 0.927 11 S CB 0.128 63.357 63.200 0.048 0.000 0.774 11 S HN 1.958 nan 8.310 nan 0.000 0.524 12 S N -1.304 114.336 115.700 -0.100 0.000 2.607 12 S HA 0.343 4.813 4.470 0.000 0.000 0.273 12 S C 0.633 174.660 174.600 -0.956 0.000 1.148 12 S CA -0.571 57.360 58.200 -0.448 0.000 0.833 12 S CB 0.876 63.904 63.200 -0.288 0.000 1.130 12 S HN 0.115 nan 8.310 nan 0.000 0.470 13 c N 0.806 118.520 118.600 -1.476 0.000 2.413 13 c HA -0.072 4.498 4.570 0.000 0.000 0.276 13 c C 2.689 176.447 174.090 -0.553 0.000 1.248 13 c CA 1.966 57.430 56.329 -1.442 0.000 1.742 13 c CB -1.592 40.156 42.510 -1.270 0.000 2.017 13 c HN 1.033 nan 8.230 nan 0.000 0.481 14 Q N -0.333 119.228 119.800 -0.397 0.000 2.084 14 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 14 Q C 2.279 178.192 176.000 -0.144 0.000 0.978 14 Q CA 1.901 57.577 55.803 -0.211 0.000 0.844 14 Q CB -0.154 28.483 28.738 -0.168 0.000 0.898 14 Q HN 0.758 nan 8.270 nan 0.000 0.426 15 Q N -0.711 118.999 119.800 -0.150 0.000 2.119 15 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 15 Q C 2.394 178.384 176.000 -0.017 0.000 0.972 15 Q CA 1.247 57.009 55.803 -0.068 0.000 0.847 15 Q CB -0.246 28.463 28.738 -0.048 0.000 0.903 15 Q HN 0.479 nan 8.270 nan 0.000 0.433 16 c N 0.648 119.242 118.600 -0.010 0.000 2.432 16 c HA -0.114 4.456 4.570 0.000 0.000 0.277 16 c C 2.427 176.569 174.090 0.086 0.000 1.249 16 c CA 0.673 57.072 56.329 0.117 0.000 1.725 16 c CB -0.967 41.725 42.510 0.305 0.000 2.028 16 c HN 0.493 nan 8.230 nan 0.000 0.477 17 L N 1.195 122.437 121.223 0.031 0.000 2.083 17 L HA -0.078 4.262 4.340 0.000 0.000 0.209 17 L C 2.988 179.862 176.870 0.008 0.000 1.083 17 L CA 1.620 56.472 54.840 0.020 0.000 0.752 17 L CB -0.909 41.138 42.059 -0.020 0.000 0.899 17 L HN 0.442 nan 8.230 nan 0.000 0.433 18 A N -0.242 122.574 122.820 -0.007 0.000 2.015 18 A HA -0.093 4.227 4.320 0.000 0.000 0.219 18 A C 2.337 179.924 177.584 0.005 0.000 1.163 18 A CA 1.294 53.325 52.037 -0.010 0.000 0.646 18 A CB -0.593 18.393 19.000 -0.023 0.000 0.806 18 A HN 0.207 nan 8.150 nan 0.000 0.448 19 V N -0.926 119.003 119.914 0.024 0.000 2.261 19 V HA -0.031 4.089 4.120 0.000 0.000 0.246 19 V C 1.274 177.388 176.094 0.033 0.000 1.047 19 V CA 1.847 64.167 62.300 0.033 0.000 1.015 19 V CB -0.476 31.379 31.823 0.053 0.000 0.642 19 V HN 0.632 nan 8.190 nan 0.000 0.446 20 S N -2.630 113.097 115.700 0.045 0.000 2.565 20 S HA 0.373 4.843 4.470 0.000 0.000 0.274 20 S C -2.620 172.013 174.600 0.054 0.000 1.144 20 S CA -0.649 57.579 58.200 0.046 0.000 0.849 20 S CB 1.762 64.996 63.200 0.057 0.000 1.103 20 S HN 0.013 nan 8.310 nan 0.000 0.455 21 P HA -0.078 nan 4.420 nan 0.000 0.221 21 P C 1.413 178.776 177.300 0.105 0.000 1.145 21 P CA 1.235 64.347 63.100 0.020 0.000 0.795 21 P CB -0.172 31.536 31.700 0.012 0.000 0.775 22 M N -3.524 116.177 119.600 0.168 0.000 2.595 22 M HA 0.107 4.587 4.480 0.000 0.000 0.248 22 M C 0.023 176.533 176.300 0.350 0.000 1.119 22 M CA 0.675 56.141 55.300 0.277 0.000 1.079 22 M CB -0.772 31.919 32.600 0.153 0.000 1.472 22 M HN -0.253 nan 8.290 nan 0.000 0.501 23 c N 2.981 121.751 118.600 0.283 0.000 2.536 23 c HA 0.793 5.363 4.570 0.000 0.000 0.396 23 c C 0.844 175.173 174.090 0.399 0.000 1.279 23 c CA -0.678 55.804 56.329 0.256 0.000 2.148 23 c CB 0.307 42.925 42.510 0.180 0.000 2.584 23 c HN 0.598 nan 8.230 nan 0.000 0.579 24 A N 3.368 126.374 122.820 0.310 0.000 2.454 24 A HA 0.814 5.134 4.320 0.000 0.000 0.302 24 A C -1.254 176.499 177.584 0.281 0.000 1.079 24 A CA -0.397 51.851 52.037 0.352 0.000 0.731 24 A CB 1.197 20.293 19.000 0.160 0.000 1.299 24 A HN 0.970 nan 8.150 nan 0.000 0.413 25 W N 2.175 123.531 121.300 0.093 0.000 2.632 25 W HA 0.521 5.181 4.660 0.000 0.000 0.328 25 W C -1.235 175.302 176.519 0.030 0.000 1.044 25 W CA -0.775 56.597 57.345 0.046 0.000 1.225 25 W CB 1.730 31.210 29.460 0.034 0.000 1.396 25 W HN 0.826 nan 8.180 nan 0.000 0.499 26 c N 4.645 122.927 118.600 -0.531 0.000 2.273 26 c HA 0.458 5.028 4.570 0.000 0.000 0.328 26 c C 1.016 174.898 174.090 -0.348 0.000 1.275 26 c CA -0.097 56.031 56.329 -0.334 0.000 1.704 26 c CB 0.555 42.876 42.510 -0.315 0.000 2.326 26 c HN 0.659 nan 8.230 nan 0.000 0.517 27 S N 2.385 118.078 115.700 -0.011 0.000 2.540 27 S HA 0.051 4.521 4.470 0.000 0.000 0.218 27 S C 0.115 174.735 174.600 0.034 0.000 0.977 27 S CA -0.101 58.154 58.200 0.092 0.000 0.918 27 S CB -0.302 62.992 63.200 0.156 0.000 0.806 27 S HN 0.940 nan 8.310 nan 0.000 0.496 28 D N 2.290 122.685 120.400 -0.008 0.000 2.472 28 D HA 0.044 4.684 4.640 0.000 0.000 0.248 28 D C 0.739 177.048 176.300 0.015 0.000 1.174 28 D CA 0.307 54.309 54.000 0.003 0.000 0.883 28 D CB 0.715 41.504 40.800 -0.019 0.000 1.149 28 D HN 0.047 nan 8.370 nan 0.000 0.488 29 E N 2.403 122.633 120.200 0.051 0.000 2.274 29 E HA -0.006 4.344 4.350 0.000 0.000 0.194 29 E C 1.735 178.361 176.600 0.043 0.000 0.996 29 E CA 0.929 57.375 56.400 0.077 0.000 0.840 29 E CB 0.016 29.785 29.700 0.115 0.000 0.772 29 E HN 0.548 nan 8.360 nan 0.000 0.491 30 A N 0.450 123.284 122.820 0.023 0.000 2.167 30 A HA 0.027 4.347 4.320 0.000 0.000 0.214 30 A C 0.913 178.495 177.584 -0.003 0.000 1.151 30 A CA -0.123 51.920 52.037 0.010 0.000 0.735 30 A CB -0.329 18.675 19.000 0.007 0.000 0.802 30 A HN 0.229 nan 8.150 nan 0.000 0.467 31 L N 1.951 123.166 121.223 -0.014 0.000 2.490 31 L HA 0.220 4.560 4.340 0.000 0.000 0.274 31 L C -1.757 175.098 176.870 -0.025 0.000 1.201 31 L CA -1.278 53.542 54.840 -0.034 0.000 0.869 31 L CB 0.140 42.159 42.059 -0.066 0.000 1.123 31 L HN 0.143 nan 8.230 nan 0.000 0.484 32 P HA 0.087 nan 4.420 nan 0.000 0.274 32 P C 0.828 178.115 177.300 -0.022 0.000 1.256 32 P CA -0.362 62.727 63.100 -0.018 0.000 0.795 32 P CB 0.757 32.446 31.700 -0.019 0.000 1.038 33 L N 0.053 121.269 121.223 -0.012 0.000 2.141 33 L HA -0.074 4.266 4.340 0.000 0.000 0.209 33 L C 2.698 179.558 176.870 -0.017 0.000 1.094 33 L CA 1.853 56.688 54.840 -0.009 0.000 0.763 33 L CB -1.250 40.810 42.059 0.001 0.000 0.908 33 L HN 0.557 nan 8.230 nan 0.000 0.437 34 G N -0.813 107.976 108.800 -0.018 0.000 2.422 34 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 34 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 34 G C 0.842 175.722 174.900 -0.032 0.000 1.146 34 G CA 0.153 45.241 45.100 -0.021 0.000 0.769 34 G HN 0.297 nan 8.290 nan 0.000 0.547 35 S N 1.813 117.486 115.700 -0.045 0.000 2.564 35 S HA 0.400 4.870 4.470 0.000 0.000 0.278 35 S C -2.033 172.513 174.600 -0.090 0.000 1.333 35 S CA -0.821 57.340 58.200 -0.065 0.000 1.048 35 S CB 1.551 64.706 63.200 -0.074 0.000 0.900 35 S HN 0.201 nan 8.310 nan 0.000 0.505 36 P HA 0.342 nan 4.420 nan 0.000 0.279 36 P C -0.052 177.108 177.300 -0.232 0.000 1.239 36 P CA -0.504 62.520 63.100 -0.126 0.000 0.789 36 P CB 0.960 32.613 31.700 -0.078 0.000 0.933 37 R N 0.678 120.941 120.500 -0.395 0.000 2.140 37 R HA 0.095 4.435 4.340 0.000 0.000 0.213 37 R C 0.636 176.519 176.300 -0.694 0.000 1.059 37 R CA 0.495 56.120 56.100 -0.793 0.000 1.000 37 R CB -0.164 29.248 30.300 -1.479 0.000 0.910 37 R HN 0.462 nan 8.270 nan 0.000 0.455 38 c N 1.865 120.287 118.600 -0.298 0.000 2.265 38 c HA 0.377 4.947 4.570 0.000 0.000 0.332 38 c C -0.668 173.434 174.090 0.020 0.000 1.248 38 c CA -0.375 55.990 56.329 0.060 0.000 1.727 38 c CB -0.337 42.349 42.510 0.293 0.000 2.348 38 c HN 0.336 nan 8.230 nan 0.000 0.519 39 D N 2.627 123.043 120.400 0.027 0.000 2.713 39 D HA 0.357 4.997 4.640 0.000 0.000 0.306 39 D C -1.046 175.262 176.300 0.012 0.000 1.299 39 D CA -0.430 53.572 54.000 0.002 0.000 0.823 39 D CB 1.085 41.857 40.800 -0.047 0.000 1.353 39 D HN 0.496 nan 8.370 nan 0.000 0.447 40 L N 1.771 122.986 121.223 -0.014 0.000 2.461 40 L HA 0.229 4.569 4.340 0.000 0.000 0.272 40 L C 2.010 178.810 176.870 -0.117 0.000 1.197 40 L CA -0.062 54.749 54.840 -0.049 0.000 0.836 40 L CB 0.528 42.560 42.059 -0.045 0.000 1.105 40 L HN 0.463 nan 8.230 nan 0.000 0.477 41 K N 1.406 121.661 120.400 -0.242 0.000 2.097 41 K HA -0.182 4.138 4.320 0.000 0.000 0.206 41 K C 1.593 178.080 176.600 -0.187 0.000 1.049 41 K CA 1.681 57.792 56.287 -0.294 0.000 0.933 41 K CB 0.225 32.367 32.500 -0.596 0.000 0.717 41 K HN 0.626 nan 8.250 nan 0.000 0.442 42 E N 0.473 120.577 120.200 -0.159 0.000 2.077 42 E HA -0.174 4.176 4.350 0.000 0.000 0.193 42 E C 1.719 178.271 176.600 -0.080 0.000 0.989 42 E CA 1.395 57.732 56.400 -0.105 0.000 0.800 42 E CB -0.149 29.502 29.700 -0.082 0.000 0.746 42 E HN 0.281 nan 8.360 nan 0.000 0.452 43 N N 0.418 119.073 118.700 -0.076 0.000 2.142 43 N HA -0.090 4.650 4.740 0.000 0.000 0.186 43 N C 1.773 177.243 175.510 -0.068 0.000 1.023 43 N CA 0.834 53.847 53.050 -0.061 0.000 0.852 43 N CB -0.222 38.234 38.487 -0.053 0.000 0.998 43 N HN 0.154 nan 8.380 nan 0.000 0.424 44 L N 0.443 121.617 121.223 -0.082 0.000 1.994 44 L HA -0.114 4.226 4.340 0.000 0.000 0.208 44 L C 2.190 179.017 176.870 -0.072 0.000 1.071 44 L CA 0.946 55.734 54.840 -0.086 0.000 0.745 44 L CB -0.567 41.435 42.059 -0.095 0.000 0.892 44 L HN 0.122 nan 8.230 nan 0.000 0.431 45 L N -0.147 121.034 121.223 -0.071 0.000 2.042 45 L HA -0.249 4.091 4.340 0.000 0.000 0.210 45 L C 2.693 179.535 176.870 -0.047 0.000 1.076 45 L CA 1.363 56.170 54.840 -0.056 0.000 0.749 45 L CB -0.500 41.524 42.059 -0.059 0.000 0.893 45 L HN 0.265 nan 8.230 nan 0.000 0.432 46 K N -0.136 120.234 120.400 -0.049 0.000 2.147 46 K HA -0.166 4.154 4.320 0.000 0.000 0.205 46 K C 0.667 177.245 176.600 -0.038 0.000 1.049 46 K CA 1.227 57.490 56.287 -0.040 0.000 0.936 46 K CB 0.101 32.578 32.500 -0.039 0.000 0.722 46 K HN 0.300 nan 8.250 nan 0.000 0.446 47 D N 1.171 121.544 120.400 -0.045 0.000 2.460 47 D HA 0.028 4.668 4.640 0.000 0.000 0.229 47 D C -0.510 175.764 176.300 -0.043 0.000 1.170 47 D CA 0.061 54.034 54.000 -0.044 0.000 0.827 47 D CB 0.240 41.008 40.800 -0.052 0.000 0.973 47 D HN 0.211 nan 8.370 nan 0.000 0.496 48 N N 0.026 118.704 118.700 -0.038 0.000 2.741 48 N HA -0.186 4.554 4.740 0.000 0.000 0.250 48 N C 0.054 175.543 175.510 -0.035 0.000 1.115 48 N CA 0.334 53.365 53.050 -0.032 0.000 0.724 48 N CB -2.425 36.047 38.487 -0.026 0.000 1.090 48 N HN 0.351 nan 8.380 nan 0.000 0.558 49 c N 1.066 119.639 118.600 -0.045 0.000 2.637 49 c HA 0.603 5.173 4.570 0.000 0.000 0.418 49 c C 1.381 175.452 174.090 -0.032 0.000 1.319 49 c CA -0.281 56.019 56.329 -0.048 0.000 1.949 49 c CB -0.765 41.702 42.510 -0.071 0.000 2.639 49 c HN 0.526 nan 8.230 nan 0.000 0.594 50 A N 8.189 130.997 122.820 -0.021 0.000 2.522 50 A HA 0.326 4.646 4.320 0.000 0.000 0.256 50 A C -1.097 176.485 177.584 -0.004 0.000 1.086 50 A CA -0.625 51.407 52.037 -0.008 0.000 0.763 50 A CB -0.153 18.848 19.000 0.001 0.000 1.024 50 A HN 0.829 nan 8.150 nan 0.000 0.502 51 P HA -0.210 nan 4.420 nan 0.000 0.217 51 P C 1.020 178.330 177.300 0.017 0.000 1.151 51 P CA 1.714 64.815 63.100 0.002 0.000 0.849 51 P CB 0.204 31.904 31.700 0.000 0.000 0.787 52 E N -1.023 119.189 120.200 0.019 0.000 2.152 52 E HA -0.059 4.291 4.350 0.000 0.000 0.192 52 E C 1.793 178.416 176.600 0.039 0.000 0.983 52 E CA 0.958 57.375 56.400 0.028 0.000 0.818 52 E CB -0.340 29.374 29.700 0.023 0.000 0.758 52 E HN 0.222 nan 8.360 nan 0.000 0.467 53 S N 0.628 116.349 115.700 0.035 0.000 2.522 53 S HA 0.059 4.529 4.470 0.000 0.000 0.227 53 S C 0.863 175.505 174.600 0.069 0.000 0.986 53 S CA 0.179 58.407 58.200 0.048 0.000 0.929 53 S CB 0.039 63.258 63.200 0.031 0.000 0.769 53 S HN 0.148 nan 8.310 nan 0.000 0.529 54 I N 2.945 123.550 120.570 0.059 0.000 2.452 54 I HA 0.074 4.244 4.170 0.000 0.000 0.287 54 I C 0.086 176.289 176.117 0.144 0.000 1.079 54 I CA 0.036 61.386 61.300 0.083 0.000 1.387 54 I CB 0.473 38.499 38.000 0.043 0.000 1.404 54 I HN 0.018 nan 8.210 nan 0.000 0.522 55 E N 7.082 127.408 120.200 0.210 0.000 2.115 55 E HA 0.278 4.629 4.350 0.000 0.000 0.282 55 E C -1.070 175.714 176.600 0.306 0.000 0.987 55 E CA -0.336 56.196 56.400 0.220 0.000 0.797 55 E CB 1.903 31.732 29.700 0.214 0.000 1.086 55 E HN 0.379 nan 8.360 nan 0.000 0.397 56 F N 4.580 124.568 119.950 0.063 0.000 3.167 56 F HA 0.269 4.796 4.527 0.000 0.000 0.389 56 F C -2.508 173.315 175.800 0.038 0.000 1.233 56 F CA -2.054 55.978 58.000 0.053 0.000 1.238 56 F CB 0.919 39.947 39.000 0.046 0.000 1.971 56 F HN 0.168 nan 8.300 nan 0.000 0.651 57 P HA 0.227 nan 4.420 nan 0.000 0.266 57 P C -1.041 176.031 177.300 -0.379 0.000 1.195 57 P CA -0.016 62.950 63.100 -0.223 0.000 0.768 57 P CB 1.025 32.631 31.700 -0.157 0.000 0.838 58 V N 2.504 122.296 119.914 -0.202 0.000 2.409 58 V HA 0.198 4.318 4.120 0.000 0.000 0.291 58 V C 0.324 176.362 176.094 -0.093 0.000 1.020 58 V CA -0.622 61.581 62.300 -0.161 0.000 0.848 58 V CB 1.515 33.304 31.823 -0.056 0.000 0.990 58 V HN 0.519 nan 8.190 nan 0.000 0.430 59 S N 4.440 120.090 115.700 -0.083 0.000 2.560 59 S HA 0.289 4.759 4.470 0.000 0.000 0.284 59 S C 0.077 174.664 174.600 -0.021 0.000 1.327 59 S CA -0.235 57.939 58.200 -0.042 0.000 1.055 59 S CB 0.235 63.422 63.200 -0.021 0.000 0.868 59 S HN 0.968 nan 8.310 nan 0.000 0.506 60 E N 0.288 120.475 120.200 -0.022 0.000 2.416 60 E HA 0.774 5.124 4.350 0.000 0.000 0.273 60 E C -1.517 175.071 176.600 -0.020 0.000 0.935 60 E CA -1.462 54.929 56.400 -0.014 0.000 0.784 60 E CB 1.780 31.466 29.700 -0.023 0.000 1.301 60 E HN 0.507 nan 8.360 nan 0.000 0.454 61 A N 1.863 124.676 122.820 -0.011 0.000 2.357 61 A HA 0.557 4.877 4.320 0.000 0.000 0.295 61 A C -0.868 176.693 177.584 -0.038 0.000 1.121 61 A CA -0.764 51.253 52.037 -0.034 0.000 0.742 61 A CB 1.059 20.073 19.000 0.023 0.000 1.181 61 A HN 0.492 nan 8.150 nan 0.000 0.454 62 R N 1.545 122.003 120.500 -0.070 0.000 2.445 62 R HA 0.485 4.825 4.340 0.000 0.000 0.308 62 R C -0.232 176.023 176.300 -0.074 0.000 0.961 62 R CA -0.615 55.450 56.100 -0.058 0.000 0.862 62 R CB 1.934 32.200 30.300 -0.056 0.000 1.144 62 R HN 0.730 nan 8.270 nan 0.000 0.447 63 V N 3.050 122.933 119.914 -0.050 0.000 2.521 63 V HA 0.145 4.265 4.120 0.000 0.000 0.286 63 V C 0.916 176.978 176.094 -0.053 0.000 1.034 63 V CA 0.005 62.274 62.300 -0.052 0.000 1.045 63 V CB 0.577 32.386 31.823 -0.024 0.000 0.974 63 V HN 0.780 nan 8.190 nan 0.000 0.480 64 L N 2.389 123.572 121.223 -0.066 0.000 2.362 64 L HA 0.421 4.761 4.340 0.000 0.000 0.204 64 L C 1.006 177.849 176.870 -0.045 0.000 1.060 64 L CA 0.529 55.334 54.840 -0.059 0.000 0.827 64 L CB 0.126 42.140 42.059 -0.075 0.000 1.027 64 L HN 0.713 nan 8.230 nan 0.000 0.474 65 E N 0.392 120.565 120.200 -0.045 0.000 2.185 65 E HA 0.177 4.527 4.350 0.000 0.000 0.261 65 E C -1.025 175.562 176.600 -0.021 0.000 0.879 65 E CA -0.153 56.229 56.400 -0.031 0.000 0.756 65 E CB 1.990 31.670 29.700 -0.033 0.000 1.152 65 E HN -0.093 nan 8.360 nan 0.000 0.416 66 D N 2.993 123.386 120.400 -0.011 0.000 2.945 66 D HA 0.119 4.759 4.640 0.000 0.000 0.366 66 D C -0.628 175.675 176.300 0.005 0.000 1.352 66 D CA -0.480 53.520 54.000 -0.001 0.000 0.810 66 D CB 0.233 41.032 40.800 -0.000 0.000 1.170 66 D HN 0.240 nan 8.370 nan 0.000 0.461 67 R N 1.656 122.159 120.500 0.005 0.000 2.538 67 R HA 0.170 4.510 4.340 0.000 0.000 0.282 67 R C -1.954 174.355 176.300 0.016 0.000 1.009 67 R CA -0.619 55.487 56.100 0.009 0.000 1.063 67 R CB 0.286 30.592 30.300 0.009 0.000 0.945 67 R HN 0.203 nan 8.270 nan 0.000 0.414 68 P HA -0.004 nan 4.420 nan 0.000 0.272 68 P C -0.424 176.891 177.300 0.025 0.000 1.230 68 P CA -0.182 62.929 63.100 0.020 0.000 0.788 68 P CB 0.633 32.343 31.700 0.015 0.000 0.949 69 L N 0.899 122.140 121.223 0.030 0.000 2.416 69 L HA 0.103 4.443 4.340 0.000 0.000 0.272 69 L C 1.125 178.013 176.870 0.030 0.000 1.161 69 L CA -0.019 54.843 54.840 0.037 0.000 0.845 69 L CB -0.086 41.999 42.059 0.044 0.000 1.119 69 L HN 0.367 nan 8.230 nan 0.000 0.464 70 S N 1.654 117.372 115.700 0.031 0.000 2.585 70 S HA 0.188 4.658 4.470 0.000 0.000 0.273 70 S C -0.263 174.347 174.600 0.017 0.000 1.339 70 S CA -0.782 57.431 58.200 0.020 0.000 1.028 70 S CB 1.015 64.226 63.200 0.018 0.000 0.906 70 S HN 0.524 nan 8.310 nan 0.000 0.528 71 D N 0.920 121.326 120.400 0.010 0.000 2.607 71 D HA 0.578 5.218 4.640 0.000 0.000 0.253 71 D C -0.068 176.232 176.300 -0.000 0.000 1.171 71 D CA -0.521 53.482 54.000 0.006 0.000 1.084 71 D CB 0.686 41.489 40.800 0.006 0.000 1.203 71 D HN 0.359 nan 8.370 nan 0.000 0.629 80 V N 2.207 122.127 119.914 0.009 0.000 3.699 80 V HA -0.162 3.958 4.120 0.000 0.000 0.464 80 V C -0.735 175.378 176.094 0.032 0.000 0.681 80 V CA 1.333 63.642 62.300 0.014 0.000 1.940 80 V CB -1.491 30.334 31.823 0.003 0.000 2.368 80 V HN 0.494 nan 8.190 nan 0.000 0.496 81 T N 6.533 121.110 114.554 0.037 0.000 2.733 81 T HA 0.396 4.746 4.350 0.000 0.000 0.294 81 T C 0.858 175.604 174.700 0.077 0.000 0.956 81 T CA -0.175 61.956 62.100 0.052 0.000 0.987 81 T CB 1.659 70.550 68.868 0.039 0.000 0.920 81 T HN 0.776 nan 8.240 nan 0.000 0.470 82 Q N 1.579 121.450 119.800 0.118 0.000 2.280 82 Q HA 0.255 4.595 4.340 0.000 0.000 0.228 82 Q C -0.067 176.020 176.000 0.145 0.000 0.857 82 Q CA 0.079 55.990 55.803 0.180 0.000 0.939 82 Q CB 1.039 29.980 28.738 0.339 0.000 1.114 82 Q HN 0.393 nan 8.270 nan 0.000 0.514 83 V N 0.271 120.244 119.914 0.099 0.000 2.604 83 V HA 0.525 4.645 4.120 0.000 0.000 0.305 83 V C -0.719 175.408 176.094 0.053 0.000 1.043 83 V CA -0.647 61.689 62.300 0.060 0.000 0.888 83 V CB 1.967 33.811 31.823 0.034 0.000 0.995 83 V HN -0.067 nan 8.190 nan 0.000 0.429 84 S N 5.700 121.434 115.700 0.056 0.000 2.614 84 S HA 0.676 5.146 4.470 0.000 0.000 0.275 84 S C -2.910 171.727 174.600 0.062 0.000 1.161 84 S CA -1.026 57.203 58.200 0.049 0.000 0.969 84 S CB 2.421 65.648 63.200 0.045 0.000 1.059 84 S HN 0.557 nan 8.310 nan 0.000 0.482 85 P HA 0.378 nan 4.420 nan 0.000 0.279 85 P C -0.300 177.005 177.300 0.009 0.000 1.282 85 P CA -0.184 62.929 63.100 0.022 0.000 0.788 85 P CB 0.683 32.388 31.700 0.009 0.000 1.139 86 Q N -1.354 118.439 119.800 -0.012 0.000 2.394 86 Q HA 0.221 4.561 4.340 0.000 0.000 0.218 86 Q C 0.792 176.756 176.000 -0.060 0.000 0.907 86 Q CA 0.838 56.627 55.803 -0.023 0.000 0.919 86 Q CB 0.481 29.211 28.738 -0.013 0.000 1.051 86 Q HN 0.324 nan 8.270 nan 0.000 0.538 87 R N 0.839 121.294 120.500 -0.076 0.000 2.564 87 R HA 0.568 4.908 4.340 0.000 0.000 0.284 87 R C -1.524 174.691 176.300 -0.141 0.000 1.031 87 R CA -0.467 55.562 56.100 -0.119 0.000 0.904 87 R CB 1.168 31.410 30.300 -0.098 0.000 1.199 87 R HN 0.191 nan 8.270 nan 0.000 0.443 88 I N -0.067 120.374 120.570 -0.216 0.000 2.934 88 I HA 0.820 4.990 4.170 0.000 0.000 0.306 88 I C -1.084 174.875 176.117 -0.263 0.000 1.110 88 I CA -1.193 59.964 61.300 -0.238 0.000 1.019 88 I CB 2.549 40.353 38.000 -0.327 0.000 1.227 88 I HN 0.619 nan 8.210 nan 0.000 0.434 89 A N 5.780 128.471 122.820 -0.215 0.000 2.267 89 A HA 0.723 5.043 4.320 0.000 0.000 0.315 89 A C -0.782 176.680 177.584 -0.203 0.000 1.297 89 A CA -0.521 51.395 52.037 -0.201 0.000 0.865 89 A CB 0.676 19.590 19.000 -0.144 0.000 1.165 89 A HN 0.723 nan 8.150 nan 0.000 0.513 90 L N 2.839 123.922 121.223 -0.233 0.000 2.264 90 L HA 0.504 4.844 4.340 0.000 0.000 0.289 90 L C 0.550 177.312 176.870 -0.179 0.000 1.044 90 L CA -0.339 54.391 54.840 -0.183 0.000 0.807 90 L CB 1.297 43.256 42.059 -0.166 0.000 1.192 90 L HN 0.776 nan 8.230 nan 0.000 0.425 91 R N 4.769 125.194 120.500 -0.126 0.000 2.343 91 R HA 0.651 4.991 4.340 0.000 0.000 0.320 91 R C -1.513 174.744 176.300 -0.071 0.000 0.956 91 R CA -0.546 55.481 56.100 -0.122 0.000 0.836 91 R CB 1.036 31.282 30.300 -0.091 0.000 1.151 91 R HN 0.583 nan 8.270 nan 0.000 0.450 92 L N 5.325 126.517 121.223 -0.052 0.000 2.362 92 L HA 0.560 4.900 4.340 0.000 0.000 0.275 92 L C 0.167 177.086 176.870 0.081 0.000 0.998 92 L CA -1.057 53.806 54.840 0.039 0.000 0.820 92 L CB 2.038 44.171 42.059 0.123 0.000 1.270 92 L HN 0.645 nan 8.230 nan 0.000 0.415 93 R N 2.177 122.696 120.500 0.031 0.000 2.546 93 R HA 0.553 4.893 4.340 0.000 0.000 0.266 93 R C -2.628 173.694 176.300 0.037 0.000 1.086 93 R CA -1.813 54.296 56.100 0.016 0.000 1.160 93 R CB -0.183 30.083 30.300 -0.057 0.000 1.138 93 R HN 0.175 nan 8.270 nan 0.000 0.567 94 P HA -0.060 nan 4.420 nan 0.000 0.262 94 P C -0.796 176.506 177.300 0.002 0.000 1.182 94 P CA 0.652 63.753 63.100 0.003 0.000 0.761 94 P CB 0.239 31.930 31.700 -0.015 0.000 0.795 95 D N -0.906 119.494 120.400 -0.001 0.000 3.059 95 D HA -0.178 4.462 4.640 0.000 0.000 0.213 95 D C 0.204 176.512 176.300 0.014 0.000 1.144 95 D CA 1.360 55.361 54.000 0.001 0.000 0.975 95 D CB -0.807 39.991 40.800 -0.003 0.000 1.125 95 D HN 0.427 nan 8.370 nan 0.000 0.412 96 D N -0.215 120.201 120.400 0.026 0.000 2.388 96 D HA 0.501 5.141 4.640 0.000 0.000 0.254 96 D C 0.169 176.493 176.300 0.039 0.000 1.111 96 D CA -0.041 53.973 54.000 0.024 0.000 0.993 96 D CB 1.254 42.060 40.800 0.010 0.000 1.118 96 D HN 0.108 nan 8.370 nan 0.000 0.502 97 S N 0.269 115.987 115.700 0.031 0.000 2.634 97 S HA 0.793 5.263 4.470 0.000 0.000 0.296 97 S C -0.810 173.818 174.600 0.045 0.000 1.104 97 S CA -0.832 57.392 58.200 0.039 0.000 0.920 97 S CB 2.663 65.874 63.200 0.017 0.000 1.111 97 S HN 0.324 nan 8.310 nan 0.000 0.493 98 K N 0.972 121.415 120.400 0.072 0.000 2.543 98 K HA 0.488 4.808 4.320 0.000 0.000 0.255 98 K C -1.495 175.185 176.600 0.134 0.000 0.934 98 K CA -0.398 55.945 56.287 0.093 0.000 0.810 98 K CB 1.337 33.899 32.500 0.104 0.000 1.315 98 K HN 0.903 nan 8.250 nan 0.000 0.433 99 N N 1.988 120.739 118.700 0.086 0.000 2.476 99 N HA 0.677 5.417 4.740 0.000 0.000 0.276 99 N C -0.806 174.802 175.510 0.162 0.000 1.204 99 N CA -0.344 52.703 53.050 -0.005 0.000 0.974 99 N CB 0.434 38.873 38.487 -0.080 0.000 1.204 99 N HN 0.437 nan 8.380 nan 0.000 0.543 100 F N -4.196 115.754 119.950 0.001 0.000 2.719 100 F HA 0.618 5.145 4.527 0.000 0.000 0.309 100 F C -0.613 175.204 175.800 0.029 0.000 1.138 100 F CA -1.228 56.778 58.000 0.010 0.000 0.943 100 F CB 1.154 40.157 39.000 0.004 0.000 1.304 100 F HN 0.490 nan 8.300 nan 0.000 0.445 101 S N 1.679 117.496 115.700 0.195 0.000 2.593 101 S HA 0.822 5.292 4.470 0.000 0.000 0.297 101 S C -1.161 173.558 174.600 0.199 0.000 1.112 101 S CA -0.626 57.648 58.200 0.124 0.000 1.043 101 S CB 1.220 64.471 63.200 0.085 0.000 1.054 101 S HN 0.825 nan 8.310 nan 0.000 0.516 102 I N 2.599 123.280 120.570 0.186 0.000 2.619 102 I HA 0.418 4.588 4.170 0.000 0.000 0.292 102 I C -1.279 174.952 176.117 0.190 0.000 1.100 102 I CA -0.495 60.923 61.300 0.198 0.000 1.043 102 I CB 1.981 40.118 38.000 0.229 0.000 1.239 102 I HN 0.673 nan 8.210 nan 0.000 0.420 103 Q N 5.362 125.244 119.800 0.137 0.000 2.312 103 Q HA 0.650 4.990 4.340 0.000 0.000 0.263 103 Q C -1.554 174.513 176.000 0.111 0.000 0.995 103 Q CA -0.825 55.045 55.803 0.111 0.000 0.853 103 Q CB 3.122 31.901 28.738 0.068 0.000 1.300 103 Q HN 0.446 nan 8.270 nan 0.000 0.448 104 V N 2.589 122.573 119.914 0.116 0.000 2.577 104 V HA 0.535 4.655 4.120 0.000 0.000 0.303 104 V C -0.661 175.489 176.094 0.094 0.000 1.042 104 V CA -0.770 61.574 62.300 0.074 0.000 0.872 104 V CB 1.979 33.820 31.823 0.030 0.000 0.998 104 V HN 0.659 nan 8.190 nan 0.000 0.423 105 R N 2.880 123.463 120.500 0.138 0.000 2.621 105 R HA 0.554 4.894 4.340 0.000 0.000 0.292 105 R C -0.763 175.700 176.300 0.270 0.000 0.969 105 R CA -0.818 55.378 56.100 0.160 0.000 0.887 105 R CB 1.836 32.200 30.300 0.107 0.000 1.180 105 R HN 0.692 nan 8.270 nan 0.000 0.450 106 Q N 3.420 123.357 119.800 0.228 0.000 2.402 106 Q HA 0.158 4.498 4.340 0.000 0.000 0.238 106 Q C -0.512 175.504 176.000 0.026 0.000 1.126 106 Q CA 0.054 55.961 55.803 0.174 0.000 0.904 106 Q CB 1.117 29.947 28.738 0.154 0.000 1.357 106 Q HN 0.615 nan 8.270 nan 0.000 0.491 107 V N 2.771 122.691 119.914 0.010 0.000 2.581 107 V HA 0.064 4.184 4.120 0.000 0.000 0.240 107 V C 0.799 176.834 176.094 -0.099 0.000 1.054 107 V CA 0.542 62.824 62.300 -0.031 0.000 1.076 107 V CB -0.309 31.518 31.823 0.007 0.000 0.748 107 V HN 0.737 nan 8.190 nan 0.000 0.474 108 E N 1.248 121.368 120.200 -0.132 0.000 2.398 108 E HA 0.001 4.351 4.350 0.000 0.000 0.263 108 E C -0.658 175.814 176.600 -0.213 0.000 1.046 108 E CA -0.389 55.921 56.400 -0.149 0.000 0.908 108 E CB 0.439 30.044 29.700 -0.159 0.000 0.963 108 E HN 0.368 nan 8.360 nan 0.000 0.431 109 D N 2.213 122.530 120.400 -0.138 0.000 2.362 109 D HA 0.021 4.661 4.640 0.000 0.000 0.242 109 D C -0.545 175.731 176.300 -0.039 0.000 1.132 109 D CA 0.304 54.242 54.000 -0.102 0.000 0.907 109 D CB 0.297 41.097 40.800 -0.001 0.000 1.195 109 D HN 0.314 nan 8.370 nan 0.000 0.429 110 Y N 1.081 121.477 120.300 0.160 0.000 2.346 110 Y HA 0.191 4.741 4.550 0.000 0.000 0.330 110 Y C -1.538 174.437 175.900 0.125 0.000 1.178 110 Y CA -2.374 55.760 58.100 0.056 0.000 1.331 110 Y CB -0.045 38.341 38.460 -0.124 0.000 1.253 110 Y HN 0.067 nan 8.280 nan 0.000 0.529 111 P HA 0.154 nan 4.420 nan 0.000 0.276 111 P C -0.981 176.407 177.300 0.147 0.000 1.235 111 P CA 0.081 63.269 63.100 0.146 0.000 0.772 111 P CB 1.221 32.975 31.700 0.089 0.000 0.871 112 V N 3.790 123.799 119.914 0.157 0.000 2.638 112 V HA 0.291 4.411 4.120 0.000 0.000 0.306 112 V C -0.368 175.822 176.094 0.161 0.000 1.052 112 V CA -0.528 61.868 62.300 0.160 0.000 0.885 112 V CB 2.253 34.196 31.823 0.199 0.000 0.999 112 V HN 0.419 nan 8.190 nan 0.000 0.424 113 D N 4.309 124.857 120.400 0.246 0.000 2.233 113 D HA 0.601 5.241 4.640 0.000 0.000 0.240 113 D C -0.529 175.975 176.300 0.341 0.000 1.074 113 D CA 0.032 54.218 54.000 0.310 0.000 0.838 113 D CB 2.142 43.287 40.800 0.575 0.000 1.124 113 D HN 0.350 nan 8.370 nan 0.000 0.475 114 I N 2.565 123.254 120.570 0.198 0.000 2.418 114 I HA 0.218 4.388 4.170 0.000 0.000 0.287 114 I C -1.027 175.221 176.117 0.218 0.000 1.008 114 I CA -1.033 60.396 61.300 0.215 0.000 1.104 114 I CB 1.387 39.433 38.000 0.076 0.000 1.264 114 I HN 0.223 nan 8.210 nan 0.000 0.438 115 Y N 7.164 127.578 120.300 0.191 0.000 2.335 115 Y HA 0.414 4.964 4.550 0.000 0.000 0.338 115 Y C -1.277 174.855 175.900 0.386 0.000 0.977 115 Y CA -0.719 57.495 58.100 0.190 0.000 1.114 115 Y CB 1.177 39.642 38.460 0.008 0.000 1.182 115 Y HN 0.439 nan 8.280 nan 0.000 0.463 116 Y N 6.830 127.039 120.300 -0.151 0.000 2.331 116 Y HA 0.532 5.082 4.550 0.000 0.000 0.338 116 Y C -1.525 174.367 175.900 -0.013 0.000 0.976 116 Y CA -1.484 56.629 58.100 0.022 0.000 1.137 116 Y CB 0.783 39.322 38.460 0.133 0.000 1.172 116 Y HN 0.605 nan 8.280 nan 0.000 0.478 117 L N 7.668 128.823 121.223 -0.113 0.000 2.265 117 L HA 0.471 4.811 4.340 0.000 0.000 0.289 117 L C -0.643 176.055 176.870 -0.287 0.000 1.033 117 L CA -0.423 54.432 54.840 0.026 0.000 0.814 117 L CB 1.001 43.292 42.059 0.386 0.000 1.203 117 L HN 0.617 nan 8.230 nan 0.000 0.423 118 M N 3.257 122.709 119.600 -0.246 0.000 2.088 118 M HA 0.206 4.686 4.480 0.000 0.000 0.346 118 M C -0.379 175.533 176.300 -0.646 0.000 1.111 118 M CA -0.561 54.482 55.300 -0.428 0.000 1.017 118 M CB 1.226 33.662 32.600 -0.274 0.000 1.568 118 M HN 0.362 nan 8.290 nan 0.000 0.445 119 D N 4.455 124.327 120.400 -0.879 0.000 2.346 119 D HA 0.107 4.747 4.640 0.000 0.000 0.260 119 D C -0.227 175.731 176.300 -0.571 0.000 1.252 119 D CA 0.298 53.592 54.000 -1.176 0.000 0.895 119 D CB 0.651 41.040 40.800 -0.685 0.000 1.097 119 D HN 0.651 nan 8.370 nan 0.000 0.489 120 L N 3.352 124.292 121.223 -0.472 0.000 3.062 120 L HA 0.094 4.434 4.340 0.000 0.000 0.255 120 L C 1.024 177.811 176.870 -0.138 0.000 1.274 120 L CA -0.415 54.310 54.840 -0.192 0.000 1.047 120 L CB -0.027 42.029 42.059 -0.005 0.000 1.402 120 L HN 0.269 nan 8.230 nan 0.000 0.550 121 S N -1.907 113.693 115.700 -0.166 0.000 2.608 121 S HA 0.006 4.476 4.470 0.000 0.000 0.261 121 S C 0.960 175.584 174.600 0.040 0.000 1.314 121 S CA -0.243 57.936 58.200 -0.035 0.000 0.992 121 S CB 0.714 63.907 63.200 -0.010 0.000 0.935 121 S HN 0.269 nan 8.310 nan 0.000 0.564 122 Y N 1.558 121.864 120.300 0.009 0.000 2.293 122 Y HA -0.091 4.459 4.550 0.000 0.000 0.291 122 Y C 2.766 178.678 175.900 0.020 0.000 1.137 122 Y CA 1.925 60.042 58.100 0.028 0.000 1.202 122 Y CB -0.738 37.759 38.460 0.062 0.000 0.990 122 Y HN 0.861 nan 8.280 nan 0.000 0.537 123 S N -0.679 115.071 115.700 0.083 0.000 2.440 123 S HA -0.207 4.263 4.470 0.000 0.000 0.238 123 S C 1.683 176.238 174.600 -0.074 0.000 1.010 123 S CA 1.353 59.561 58.200 0.014 0.000 0.972 123 S CB -0.458 62.773 63.200 0.051 0.000 0.774 123 S HN 0.400 nan 8.310 nan 0.000 0.501 124 M N 1.037 120.578 119.600 -0.098 0.000 2.618 124 M HA 0.225 4.705 4.480 0.000 0.000 0.240 124 M C 1.891 178.113 176.300 -0.131 0.000 1.123 124 M CA 0.452 55.688 55.300 -0.107 0.000 1.060 124 M CB -0.834 31.692 32.600 -0.124 0.000 1.535 124 M HN 0.457 nan 8.290 nan 0.000 0.507 125 K N 1.574 121.839 120.400 -0.224 0.000 2.032 125 K HA -0.208 4.112 4.320 0.000 0.000 0.209 125 K C 1.439 177.965 176.600 -0.124 0.000 1.048 125 K CA 2.001 58.147 56.287 -0.236 0.000 0.927 125 K CB -0.027 32.196 32.500 -0.462 0.000 0.712 125 K HN 0.418 nan 8.250 nan 0.000 0.441 126 D N -0.228 120.108 120.400 -0.107 0.000 2.348 126 D HA -0.149 4.491 4.640 0.000 0.000 0.216 126 D C 0.492 176.793 176.300 0.001 0.000 0.970 126 D CA 0.849 54.822 54.000 -0.045 0.000 0.889 126 D CB -0.048 40.727 40.800 -0.041 0.000 0.912 126 D HN 0.232 nan 8.370 nan 0.000 0.524 127 D N 0.110 120.505 120.400 -0.007 0.000 2.369 127 D HA 0.018 4.658 4.640 0.000 0.000 0.211 127 D C 1.930 178.251 176.300 0.036 0.000 1.077 127 D CA -0.259 53.757 54.000 0.026 0.000 0.842 127 D CB 0.627 41.423 40.800 -0.006 0.000 0.947 127 D HN 0.151 nan 8.370 nan 0.000 0.509 128 L N -0.059 121.179 121.223 0.025 0.000 2.017 128 L HA -0.064 4.276 4.340 0.000 0.000 0.208 128 L C 2.091 178.984 176.870 0.039 0.000 1.073 128 L CA 1.629 56.471 54.840 0.003 0.000 0.745 128 L CB -0.598 41.456 42.059 -0.008 0.000 0.894 128 L HN 0.112 nan 8.230 nan 0.000 0.432 129 W N -0.020 121.247 121.300 -0.055 0.000 2.338 129 W HA -0.245 4.415 4.660 0.000 0.000 0.304 129 W C 2.593 179.091 176.519 -0.035 0.000 1.212 129 W CA 2.194 59.512 57.345 -0.045 0.000 1.264 129 W CB -0.299 29.137 29.460 -0.040 0.000 1.142 129 W HN 0.139 nan 8.180 nan 0.000 0.512 130 S N 0.709 116.542 115.700 0.222 0.000 2.368 130 S HA -0.233 4.237 4.470 0.000 0.000 0.225 130 S C 1.831 176.377 174.600 -0.090 0.000 1.030 130 S CA 1.847 60.100 58.200 0.088 0.000 0.999 130 S CB -0.782 62.519 63.200 0.167 0.000 0.844 130 S HN 0.537 nan 8.310 nan 0.000 0.459 131 I N -0.360 120.175 120.570 -0.058 0.000 2.617 131 I HA -0.055 4.115 4.170 0.000 0.000 0.256 131 I C 2.106 178.189 176.117 -0.056 0.000 1.167 131 I CA 0.975 62.273 61.300 -0.003 0.000 1.469 131 I CB -0.484 37.501 38.000 -0.026 0.000 1.098 131 I HN 0.168 nan 8.210 nan 0.000 0.436 132 Q N 1.548 121.216 119.800 -0.220 0.000 2.049 132 Q HA -0.186 4.154 4.340 0.000 0.000 0.198 132 Q C 2.047 177.787 176.000 -0.432 0.000 0.971 132 Q CA 2.005 57.613 55.803 -0.325 0.000 0.833 132 Q CB -0.319 28.208 28.738 -0.351 0.000 0.896 132 Q HN 0.577 nan 8.270 nan 0.000 0.434 133 N N 0.739 119.040 118.700 -0.665 0.000 2.036 133 N HA -0.215 4.525 4.740 0.000 0.000 0.195 133 N C 1.598 176.886 175.510 -0.370 0.000 1.037 133 N CA 1.084 53.721 53.050 -0.687 0.000 0.855 133 N CB -0.235 37.586 38.487 -1.110 0.000 1.033 133 N HN 0.155 nan 8.380 nan 0.000 0.423 134 L N 0.170 121.231 121.223 -0.270 0.000 2.046 134 L HA 0.094 4.434 4.340 0.000 0.000 0.208 134 L C 2.121 178.800 176.870 -0.317 0.000 1.077 134 L CA 2.214 56.940 54.840 -0.189 0.000 0.747 134 L CB -1.301 40.728 42.059 -0.050 0.000 0.896 134 L HN 0.285 nan 8.230 nan 0.000 0.432 135 G N -1.507 107.029 108.800 -0.441 0.000 2.433 135 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 135 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 135 G C 1.502 176.290 174.900 -0.186 0.000 1.186 135 G CA 1.528 46.254 45.100 -0.623 0.000 0.779 135 G HN 0.528 nan 8.290 nan 0.000 0.543 136 T N -0.884 113.570 114.554 -0.166 0.000 2.867 136 T HA 0.025 4.375 4.350 0.000 0.000 0.268 136 T C 2.180 176.823 174.700 -0.096 0.000 1.057 136 T CA 1.363 63.419 62.100 -0.072 0.000 1.136 136 T CB -0.088 68.699 68.868 -0.135 0.000 0.874 136 T HN 0.125 nan 8.240 nan 0.000 0.466 137 K N 1.123 121.436 120.400 -0.145 0.000 2.057 137 K HA 0.174 4.494 4.320 0.000 0.000 0.206 137 K C 2.370 178.894 176.600 -0.127 0.000 1.050 137 K CA 0.693 56.907 56.287 -0.122 0.000 0.935 137 K CB -0.730 31.699 32.500 -0.118 0.000 0.715 137 K HN 0.392 nan 8.250 nan 0.000 0.439 138 L N 0.772 121.895 121.223 -0.168 0.000 1.990 138 L HA -0.270 4.070 4.340 0.000 0.000 0.213 138 L C 2.621 179.375 176.870 -0.193 0.000 1.072 138 L CA 1.630 56.361 54.840 -0.182 0.000 0.755 138 L CB -0.681 41.224 42.059 -0.258 0.000 0.889 138 L HN 0.157 nan 8.230 nan 0.000 0.432 139 A N -0.536 122.151 122.820 -0.221 0.000 1.851 139 A HA -0.234 4.086 4.320 0.000 0.000 0.216 139 A C 2.340 179.834 177.584 -0.151 0.000 1.195 139 A CA 2.591 54.475 52.037 -0.256 0.000 0.622 139 A CB -1.147 17.721 19.000 -0.219 0.000 0.831 139 A HN 0.432 nan 8.150 nan 0.000 0.444 140 T N -0.108 114.386 114.554 -0.100 0.000 2.708 140 T HA -0.142 4.208 4.350 0.000 0.000 0.266 140 T C 2.096 176.745 174.700 -0.085 0.000 1.037 140 T CA 1.590 63.644 62.100 -0.077 0.000 1.146 140 T CB -0.250 68.584 68.868 -0.058 0.000 0.865 140 T HN 0.439 nan 8.240 nan 0.000 0.435 141 Q N 0.256 120.001 119.800 -0.090 0.000 2.123 141 Q HA 0.163 4.503 4.340 0.000 0.000 0.199 141 Q C 2.310 178.243 176.000 -0.111 0.000 0.966 141 Q CA 0.847 56.598 55.803 -0.087 0.000 0.845 141 Q CB -0.353 28.340 28.738 -0.076 0.000 0.907 141 Q HN 0.429 nan 8.270 nan 0.000 0.439 142 M N 0.232 119.756 119.600 -0.127 0.000 2.319 142 M HA -0.051 4.429 4.480 0.000 0.000 0.265 142 M C 1.946 178.151 176.300 -0.159 0.000 1.068 142 M CA 0.923 56.130 55.300 -0.155 0.000 1.118 142 M CB -0.704 31.813 32.600 -0.138 0.000 1.395 142 M HN 0.044 nan 8.290 nan 0.000 0.435 143 R N 1.217 121.639 120.500 -0.130 0.000 2.092 143 R HA -0.072 4.268 4.340 0.000 0.000 0.231 143 R C 1.872 178.109 176.300 -0.105 0.000 1.119 143 R CA 1.618 57.653 56.100 -0.109 0.000 0.970 143 R CB -0.257 29.988 30.300 -0.091 0.000 0.864 143 R HN 0.307 nan 8.270 nan 0.000 0.440 144 K N -0.357 119.981 120.400 -0.104 0.000 2.097 144 K HA -0.098 4.222 4.320 0.000 0.000 0.205 144 K C 1.820 178.343 176.600 -0.128 0.000 1.050 144 K CA 1.233 57.463 56.287 -0.095 0.000 0.938 144 K CB -0.264 32.189 32.500 -0.078 0.000 0.718 144 K HN 0.085 nan 8.250 nan 0.000 0.442 145 L N 0.678 121.791 121.223 -0.184 0.000 2.093 145 L HA -0.033 4.307 4.340 0.000 0.000 0.208 145 L C 0.595 177.242 176.870 -0.371 0.000 1.085 145 L CA 1.570 56.233 54.840 -0.295 0.000 0.755 145 L CB 0.142 41.963 42.059 -0.397 0.000 0.904 145 L HN 0.034 nan 8.230 nan 0.000 0.435 146 T N -2.533 111.851 114.554 -0.284 0.000 3.071 146 T HA 0.253 4.603 4.350 0.000 0.000 0.311 146 T C 0.789 175.436 174.700 -0.088 0.000 1.042 146 T CA -0.009 61.988 62.100 -0.172 0.000 1.028 146 T CB 1.107 69.894 68.868 -0.136 0.000 1.068 146 T HN 0.264 nan 8.240 nan 0.000 0.451 147 S N 3.704 119.371 115.700 -0.055 0.000 2.515 147 S HA 0.026 4.496 4.470 0.000 0.000 0.231 147 S C 1.008 175.596 174.600 -0.021 0.000 0.987 147 S CA 0.373 58.549 58.200 -0.040 0.000 0.936 147 S CB -0.171 63.007 63.200 -0.036 0.000 0.766 147 S HN 0.695 nan 8.310 nan 0.000 0.528 148 N N 1.415 120.115 118.700 0.001 0.000 2.279 148 N HA 0.251 4.991 4.740 0.000 0.000 0.226 148 N C -0.362 175.169 175.510 0.036 0.000 1.126 148 N CA -0.173 52.891 53.050 0.024 0.000 0.846 148 N CB 0.336 38.850 38.487 0.046 0.000 1.050 148 N HN 0.398 nan 8.380 nan 0.000 0.502 149 L N 1.521 122.747 121.223 0.004 0.000 2.453 149 L HA 0.124 4.464 4.340 0.000 0.000 0.272 149 L C 0.125 176.986 176.870 -0.014 0.000 1.182 149 L CA 0.376 55.211 54.840 -0.008 0.000 0.858 149 L CB 0.341 42.362 42.059 -0.063 0.000 1.120 149 L HN -0.024 nan 8.230 nan 0.000 0.474 150 R N 5.882 126.383 120.500 0.002 0.000 2.670 150 R HA 0.667 5.008 4.340 0.000 0.000 0.289 150 R C -1.239 175.030 176.300 -0.051 0.000 0.965 150 R CA -0.887 55.203 56.100 -0.017 0.000 0.899 150 R CB 2.155 32.467 30.300 0.019 0.000 1.173 150 R HN 0.729 nan 8.270 nan 0.000 0.456 151 I N 0.644 121.144 120.570 -0.117 0.000 2.722 151 I HA 0.676 4.846 4.170 0.000 0.000 0.295 151 I C -0.894 175.173 176.117 -0.082 0.000 1.161 151 I CA -0.356 60.810 61.300 -0.223 0.000 1.032 151 I CB 2.359 39.999 38.000 -0.600 0.000 1.244 151 I HN 0.769 nan 8.210 nan 0.000 0.421 152 G N 4.992 113.861 108.800 0.116 0.000 2.687 152 G HA2 0.721 4.681 3.960 0.000 0.000 0.291 152 G HA3 0.721 4.681 3.960 0.000 0.000 0.291 152 G C -1.835 173.308 174.900 0.405 0.000 1.420 152 G CA -0.600 44.737 45.100 0.395 0.000 0.796 152 G HN 0.727 nan 8.290 nan 0.000 0.485 153 F N -1.716 118.236 119.950 0.004 0.000 2.686 153 F HA 0.900 5.427 4.527 0.000 0.000 0.311 153 F C -0.066 175.569 175.800 -0.276 0.000 1.128 153 F CA -0.598 57.176 58.000 -0.376 0.000 0.946 153 F CB 1.573 40.579 39.000 0.010 0.000 1.336 153 F HN 1.012 nan 8.300 nan 0.000 0.457 154 G N -0.044 108.674 108.800 -0.137 0.000 2.766 154 G HA2 0.872 4.832 3.960 0.000 0.000 0.288 154 G HA3 0.872 4.832 3.960 0.000 0.000 0.288 154 G C -2.245 172.859 174.900 0.340 0.000 1.408 154 G CA -0.627 44.577 45.100 0.174 0.000 0.852 154 G HN 1.359 nan 8.290 nan 0.000 0.487 155 A N -0.924 122.127 122.820 0.385 0.000 2.556 155 A HA 0.942 5.262 4.320 0.000 0.000 0.294 155 A C -1.219 176.778 177.584 0.689 0.000 1.091 155 A CA -0.702 51.575 52.037 0.401 0.000 0.704 155 A CB 1.446 20.645 19.000 0.332 0.000 1.300 155 A HN 1.890 nan 8.150 nan 0.000 0.406 156 F N -0.668 119.505 119.950 0.373 0.000 2.626 156 F HA 0.820 5.347 4.527 0.000 0.000 0.311 156 F C -0.447 175.275 175.800 -0.131 0.000 1.088 156 F CA -0.793 57.346 58.000 0.232 0.000 0.949 156 F CB 0.859 40.037 39.000 0.297 0.000 1.322 156 F HN 0.372 nan 8.300 nan 0.000 0.461 157 V N -0.835 119.021 119.914 -0.097 0.000 4.508 157 V HA 0.443 4.563 4.120 0.000 0.000 0.169 157 V C -0.975 175.232 176.094 0.190 0.000 1.084 157 V CA 0.463 62.698 62.300 -0.108 0.000 1.371 157 V CB 0.609 32.202 31.823 -0.384 0.000 1.878 157 V HN 0.884 nan 8.190 nan 0.000 0.506 158 D N -1.240 119.227 120.400 0.112 0.000 2.713 158 D HA 0.280 4.920 4.640 0.000 0.000 0.306 158 D C -1.419 174.966 176.300 0.142 0.000 1.299 158 D CA -0.631 53.462 54.000 0.155 0.000 0.823 158 D CB 1.615 42.468 40.800 0.087 0.000 1.353 158 D HN 0.098 nan 8.370 nan 0.000 0.447 159 K N 1.680 122.141 120.400 0.101 0.000 2.419 159 K HA 0.183 4.503 4.320 0.000 0.000 0.282 159 K C -1.914 174.811 176.600 0.209 0.000 1.056 159 K CA -0.931 55.436 56.287 0.133 0.000 1.035 159 K CB 0.396 32.942 32.500 0.076 0.000 0.921 159 K HN 0.113 nan 8.250 nan 0.000 0.472 160 P HA 0.018 nan 4.420 nan 0.000 0.237 160 P C -0.834 176.534 177.300 0.113 0.000 1.788 160 P CA 0.103 63.290 63.100 0.146 0.000 1.061 160 P CB 0.208 31.995 31.700 0.145 0.000 1.967 161 V N 0.942 120.935 119.914 0.132 0.000 2.969 161 V HA 0.353 4.473 4.120 0.000 0.000 0.304 161 V C -0.339 175.737 176.094 -0.030 0.000 1.192 161 V CA -0.783 61.546 62.300 0.048 0.000 0.962 161 V CB 2.421 34.265 31.823 0.035 0.000 1.045 161 V HN 0.252 nan 8.190 nan 0.000 0.428 162 S N 6.123 121.775 115.700 -0.080 0.000 2.558 162 S HA 0.310 4.780 4.470 0.000 0.000 0.288 162 S C -1.425 172.996 174.600 -0.299 0.000 1.318 162 S CA -0.007 58.103 58.200 -0.150 0.000 1.056 162 S CB 1.087 64.228 63.200 -0.097 0.000 0.853 162 S HN 0.815 nan 8.310 nan 0.000 0.505 163 P HA 0.111 nan 4.420 nan 0.000 0.255 163 P C 0.335 177.480 177.300 -0.257 0.000 1.248 163 P CA 0.321 63.244 63.100 -0.295 0.000 0.807 163 P CB -0.122 31.430 31.700 -0.246 0.000 1.150 164 Y N -0.323 119.942 120.300 -0.059 0.000 2.200 164 Y HA 0.035 4.585 4.550 0.000 0.000 0.290 164 Y C 1.882 177.693 175.900 -0.147 0.000 1.137 164 Y CA 0.085 58.152 58.100 -0.055 0.000 1.163 164 Y CB -0.322 38.154 38.460 0.027 0.000 0.988 164 Y HN -0.062 nan 8.280 nan 0.000 0.518 165 M N 0.305 119.912 119.600 0.012 0.000 2.233 165 M HA 0.231 4.711 4.480 0.000 0.000 0.355 165 M C -1.370 174.862 176.300 -0.112 0.000 1.191 165 M CA -0.654 54.631 55.300 -0.026 0.000 1.101 165 M CB 0.648 33.285 32.600 0.062 0.000 1.592 165 M HN 0.053 nan 8.290 nan 0.000 0.461 166 Y N 5.244 125.576 120.300 0.054 0.000 2.544 166 Y HA 0.111 4.661 4.550 0.000 0.000 0.330 166 Y C 1.036 176.947 175.900 0.019 0.000 1.136 166 Y CA -0.020 58.098 58.100 0.031 0.000 1.417 166 Y CB 0.106 38.584 38.460 0.029 0.000 1.229 166 Y HN 0.659 nan 8.280 nan 0.000 0.532 167 I N -0.751 119.902 120.570 0.139 0.000 4.147 167 I HA 0.384 4.554 4.170 0.000 0.000 0.329 167 I C -0.220 175.925 176.117 0.047 0.000 1.424 167 I CA -0.212 61.129 61.300 0.069 0.000 1.127 167 I CB 0.251 38.269 38.000 0.030 0.000 1.128 167 I HN 0.366 nan 8.210 nan 0.000 0.417 168 S N 0.527 116.267 115.700 0.066 0.000 2.556 168 S HA 0.712 5.182 4.470 0.000 0.000 0.271 168 S C -2.884 171.724 174.600 0.014 0.000 1.135 168 S CA -0.988 57.226 58.200 0.023 0.000 0.858 168 S CB 1.557 64.775 63.200 0.029 0.000 1.114 168 S HN 0.011 nan 8.310 nan 0.000 0.468 169 P HA 0.369 nan 4.420 nan 0.000 0.275 169 P C -2.106 175.108 177.300 -0.144 0.000 1.270 169 P CA -1.258 61.787 63.100 -0.091 0.000 0.791 169 P CB -0.700 30.928 31.700 -0.120 0.000 1.089 170 P HA -0.185 nan 4.420 nan 0.000 0.217 170 P C 1.158 178.356 177.300 -0.171 0.000 1.148 170 P CA 1.599 64.629 63.100 -0.116 0.000 0.834 170 P CB -0.077 31.568 31.700 -0.092 0.000 0.783 171 E N -0.531 119.470 120.200 -0.332 0.000 2.204 171 E HA -0.096 4.254 4.350 0.000 0.000 0.195 171 E C 2.067 178.476 176.600 -0.318 0.000 0.990 171 E CA 1.188 57.327 56.400 -0.435 0.000 0.821 171 E CB -0.977 28.139 29.700 -0.973 0.000 0.750 171 E HN 0.188 nan 8.360 nan 0.000 0.477 172 A N 0.400 123.059 122.820 -0.268 0.000 2.070 172 A HA -0.119 4.201 4.320 0.000 0.000 0.220 172 A C 1.990 179.582 177.584 0.014 0.000 1.159 172 A CA 0.844 52.838 52.037 -0.072 0.000 0.656 172 A CB -0.474 18.517 19.000 -0.016 0.000 0.800 172 A HN 0.199 nan 8.150 nan 0.000 0.453 173 L N -1.193 120.027 121.223 -0.004 0.000 2.044 173 L HA -0.119 4.221 4.340 0.000 0.000 0.205 173 L C 2.582 179.482 176.870 0.050 0.000 1.075 173 L CA 1.639 56.501 54.840 0.036 0.000 0.747 173 L CB -0.356 41.713 42.059 0.016 0.000 0.903 173 L HN 0.399 nan 8.230 nan 0.000 0.435 174 E N 0.271 120.487 120.200 0.026 0.000 2.299 174 E HA -0.108 4.242 4.350 0.000 0.000 0.193 174 E C 0.381 177.021 176.600 0.067 0.000 0.998 174 E CA 0.381 56.807 56.400 0.044 0.000 0.851 174 E CB 0.173 29.887 29.700 0.024 0.000 0.795 174 E HN 0.227 nan 8.360 nan 0.000 0.492 175 N N -0.284 118.454 118.700 0.064 0.000 2.690 175 N HA 0.239 4.979 4.740 0.000 0.000 0.255 175 N C -2.503 173.064 175.510 0.096 0.000 1.195 175 N CA -2.035 51.072 53.050 0.096 0.000 0.790 175 N CB 1.465 40.027 38.487 0.126 0.000 1.216 175 N HN -0.196 nan 8.380 nan 0.000 0.528 176 P HA -0.029 nan 4.420 nan 0.000 0.221 176 P C 0.501 177.770 177.300 -0.052 0.000 1.145 176 P CA 0.944 64.086 63.100 0.071 0.000 0.795 176 P CB 0.231 32.021 31.700 0.150 0.000 0.775 177 c N -3.108 115.481 118.600 -0.017 0.000 2.613 177 c HA 0.105 4.675 4.570 0.000 0.000 0.273 177 c C 2.227 176.294 174.090 -0.040 0.000 1.304 177 c CA -0.626 55.650 56.329 -0.088 0.000 1.702 177 c CB -2.501 39.989 42.510 -0.032 0.000 1.792 177 c HN 0.255 nan 8.230 nan 0.000 0.588 178 Y N 3.631 123.869 120.300 -0.104 0.000 2.102 178 Y HA -0.278 4.272 4.550 0.000 0.000 0.280 178 Y C 2.236 178.082 175.900 -0.089 0.000 1.178 178 Y CA 2.442 60.496 58.100 -0.075 0.000 1.146 178 Y CB -0.223 38.202 38.460 -0.059 0.000 0.968 178 Y HN 0.495 nan 8.280 nan 0.000 0.504 179 D N -0.574 119.778 120.400 -0.080 0.000 2.363 179 D HA -0.150 4.490 4.640 0.000 0.000 0.220 179 D C 1.384 177.577 176.300 -0.178 0.000 0.994 179 D CA 1.018 54.925 54.000 -0.154 0.000 0.890 179 D CB -0.528 40.220 40.800 -0.086 0.000 0.906 179 D HN 0.525 nan 8.370 nan 0.000 0.530 180 M N -0.104 119.392 119.600 -0.173 0.000 2.428 180 M HA 0.137 4.617 4.480 0.000 0.000 0.239 180 M C -0.002 176.226 176.300 -0.120 0.000 1.121 180 M CA -0.066 55.154 55.300 -0.134 0.000 1.019 180 M CB 0.139 32.661 32.600 -0.129 0.000 1.485 180 M HN -0.198 nan 8.290 nan 0.000 0.484 181 K N 1.281 121.576 120.400 -0.177 0.000 3.071 181 K HA -0.156 4.164 4.320 0.000 0.000 0.265 181 K C 0.037 176.584 176.600 -0.088 0.000 1.060 181 K CA 1.087 57.275 56.287 -0.166 0.000 0.767 181 K CB -2.505 29.913 32.500 -0.136 0.000 1.241 181 K HN 0.625 nan 8.250 nan 0.000 0.486 182 T N -3.724 110.794 114.554 -0.061 0.000 2.742 182 T HA 0.571 4.921 4.350 0.000 0.000 0.282 182 T C -0.179 174.533 174.700 0.021 0.000 1.025 182 T CA -0.719 61.379 62.100 -0.005 0.000 1.020 182 T CB 2.487 71.374 68.868 0.032 0.000 1.317 182 T HN -0.021 nan 8.240 nan 0.000 0.538 183 T N 1.039 115.624 114.554 0.052 0.000 2.824 183 T HA 0.683 5.033 4.350 0.000 0.000 0.282 183 T C -0.068 174.691 174.700 0.098 0.000 0.993 183 T CA -0.649 61.494 62.100 0.072 0.000 0.967 183 T CB 0.178 69.084 68.868 0.064 0.000 0.960 183 T HN 1.146 nan 8.240 nan 0.000 0.441 184 c N 2.171 120.838 118.600 0.112 0.000 3.259 184 c HA 0.819 5.389 4.570 0.000 0.000 0.328 184 c C -0.156 174.014 174.090 0.134 0.000 1.425 184 c CA -1.422 54.991 56.329 0.140 0.000 1.465 184 c CB -0.159 42.470 42.510 0.198 0.000 1.890 184 c HN 0.834 nan 8.230 nan 0.000 0.450 185 L N 1.796 123.112 121.223 0.155 0.000 2.453 185 L HA 0.393 4.733 4.340 0.000 0.000 0.261 185 L C -2.029 174.959 176.870 0.197 0.000 1.179 185 L CA -1.265 53.675 54.840 0.167 0.000 0.813 185 L CB 0.467 42.645 42.059 0.198 0.000 1.110 185 L HN 0.464 nan 8.230 nan 0.000 0.466 186 P HA -0.024 nan 4.420 nan 0.000 0.266 186 P C -0.382 177.106 177.300 0.313 0.000 1.195 186 P CA -0.004 63.222 63.100 0.210 0.000 0.768 186 P CB 0.457 32.261 31.700 0.173 0.000 0.838 187 M N 4.347 124.092 119.600 0.241 0.000 2.248 187 M HA 0.364 4.844 4.480 0.000 0.000 0.337 187 M C -0.744 175.749 176.300 0.322 0.000 1.121 187 M CA 0.594 56.011 55.300 0.195 0.000 1.155 187 M CB -0.213 32.470 32.600 0.138 0.000 1.514 187 M HN 0.339 nan 8.290 nan 0.000 0.452 188 F N 1.318 121.382 119.950 0.189 0.000 2.686 188 F HA 0.721 5.248 4.527 0.000 0.000 0.311 188 F C 0.106 176.065 175.800 0.266 0.000 1.128 188 F CA -0.622 57.519 58.000 0.234 0.000 0.946 188 F CB 0.394 39.557 39.000 0.270 0.000 1.336 188 F HN 0.550 nan 8.300 nan 0.000 0.457 189 G N 0.229 109.299 108.800 0.450 0.000 2.607 189 G HA2 0.141 4.101 3.960 0.000 0.000 0.215 189 G HA3 0.141 4.101 3.960 0.000 0.000 0.215 189 G C -1.213 174.040 174.900 0.588 0.000 1.275 189 G CA 1.033 46.387 45.100 0.423 0.000 0.842 189 G HN 0.839 nan 8.290 nan 0.000 0.555 190 Y N 0.309 120.930 120.300 0.535 0.000 2.421 190 Y HA 0.673 5.223 4.550 0.000 0.000 0.339 190 Y C -0.865 175.243 175.900 0.346 0.000 0.996 190 Y CA -1.700 56.693 58.100 0.488 0.000 1.046 190 Y CB 1.791 40.461 38.460 0.349 0.000 1.226 190 Y HN 0.120 nan 8.280 nan 0.000 0.445 191 K N 4.843 125.031 120.400 -0.354 0.000 2.502 191 K HA 0.248 4.568 4.320 0.000 0.000 0.254 191 K C -1.690 174.483 176.600 -0.712 0.000 0.947 191 K CA -0.870 54.994 56.287 -0.705 0.000 0.834 191 K CB 0.629 32.672 32.500 -0.761 0.000 1.112 191 K HN 0.896 nan 8.250 nan 0.000 0.427 192 H N 3.194 121.802 119.070 -0.770 0.000 2.767 192 H HA 0.159 4.715 4.556 0.000 0.000 0.316 192 H C 0.149 175.279 175.328 -0.331 0.000 1.059 192 H CA 0.057 55.891 56.048 -0.356 0.000 1.461 192 H CB 0.860 30.513 29.762 -0.182 0.000 1.475 192 H HN 0.363 nan 8.280 nan 0.000 0.531 193 V N 4.624 124.049 119.914 -0.815 0.000 2.806 193 V HA 0.142 4.262 4.120 0.000 0.000 0.239 193 V C -0.283 175.279 176.094 -0.887 0.000 1.113 193 V CA 0.083 61.867 62.300 -0.859 0.000 1.137 193 V CB 0.124 31.293 31.823 -1.089 0.000 0.865 193 V HN 0.508 nan 8.190 nan 0.000 0.482 194 L N 0.499 121.145 121.223 -0.962 0.000 2.482 194 L HA 0.560 4.900 4.340 0.000 0.000 0.269 194 L C -0.105 176.693 176.870 -0.120 0.000 0.967 194 L CA 0.136 54.699 54.840 -0.461 0.000 0.851 194 L CB 1.652 43.565 42.059 -0.244 0.000 1.242 194 L HN 0.078 nan 8.230 nan 0.000 0.404 195 T N 4.649 119.219 114.554 0.027 0.000 2.903 195 T HA 0.283 4.633 4.350 0.000 0.000 0.314 195 T C 0.524 175.311 174.700 0.145 0.000 1.078 195 T CA -0.246 61.992 62.100 0.231 0.000 1.114 195 T CB 0.213 69.175 68.868 0.157 0.000 0.987 195 T HN 0.439 nan 8.240 nan 0.000 0.548 196 L N 2.738 124.009 121.223 0.081 0.000 2.628 196 L HA 0.159 4.499 4.340 0.000 0.000 0.274 196 L C 0.973 177.862 176.870 0.031 0.000 1.209 196 L CA 0.397 55.254 54.840 0.029 0.000 0.930 196 L CB -0.191 41.818 42.059 -0.085 0.000 1.183 196 L HN 0.676 nan 8.230 nan 0.000 0.492 197 T N 0.202 114.777 114.554 0.036 0.000 2.883 197 T HA 0.268 4.618 4.350 0.000 0.000 0.301 197 T C 0.127 174.830 174.700 0.004 0.000 1.158 197 T CA -0.676 61.443 62.100 0.032 0.000 1.007 197 T CB 1.522 70.427 68.868 0.062 0.000 1.186 197 T HN 0.693 nan 8.240 nan 0.000 0.499 198 D N 1.319 121.722 120.400 0.006 0.000 2.349 198 D HA 0.048 4.688 4.640 0.000 0.000 0.214 198 D C 0.372 176.672 176.300 -0.002 0.000 1.063 198 D CA 0.084 54.078 54.000 -0.010 0.000 0.847 198 D CB 0.003 40.800 40.800 -0.005 0.000 0.933 198 D HN 0.549 nan 8.370 nan 0.000 0.513 199 Q N 0.995 120.809 119.800 0.023 0.000 2.641 199 Q HA 0.170 4.510 4.340 0.000 0.000 0.225 199 Q C 0.980 177.020 176.000 0.068 0.000 1.309 199 Q CA -0.310 55.517 55.803 0.040 0.000 0.935 199 Q CB 1.328 30.096 28.738 0.050 0.000 1.557 199 Q HN 0.034 nan 8.270 nan 0.000 0.563 200 V N 1.280 121.215 119.914 0.034 0.000 2.343 200 V HA -0.274 3.846 4.120 0.000 0.000 0.247 200 V C 1.936 178.093 176.094 0.105 0.000 1.051 200 V CA 2.243 64.570 62.300 0.045 0.000 1.036 200 V CB -0.287 31.526 31.823 -0.017 0.000 0.654 200 V HN 0.717 nan 8.190 nan 0.000 0.451 201 T N -0.331 114.259 114.554 0.061 0.000 2.788 201 T HA -0.241 4.109 4.350 0.000 0.000 0.268 201 T C 2.015 176.751 174.700 0.060 0.000 1.044 201 T CA 1.853 63.981 62.100 0.048 0.000 1.139 201 T CB -0.255 68.627 68.868 0.024 0.000 0.867 201 T HN 0.463 nan 8.240 nan 0.000 0.454 202 R N 0.009 120.556 120.500 0.078 0.000 2.075 202 R HA -0.044 4.296 4.340 0.000 0.000 0.232 202 R C 2.254 178.622 176.300 0.113 0.000 1.126 202 R CA 1.209 57.355 56.100 0.077 0.000 0.963 202 R CB -0.523 29.822 30.300 0.075 0.000 0.858 202 R HN 0.423 nan 8.270 nan 0.000 0.435 203 F N 2.143 122.107 119.950 0.023 0.000 2.095 203 F HA -0.229 4.298 4.527 0.000 0.000 0.298 203 F C 1.658 177.439 175.800 -0.033 0.000 1.104 203 F CA 1.886 59.914 58.000 0.047 0.000 1.232 203 F CB -0.315 38.702 39.000 0.029 0.000 0.987 203 F HN 0.099 nan 8.300 nan 0.000 0.475 204 N N 0.765 119.508 118.700 0.072 0.000 2.166 204 N HA -0.162 4.578 4.740 0.000 0.000 0.186 204 N C 1.725 177.132 175.510 -0.172 0.000 1.019 204 N CA 1.629 54.623 53.050 -0.093 0.000 0.856 204 N CB -0.488 38.008 38.487 0.014 0.000 0.993 204 N HN 0.528 nan 8.380 nan 0.000 0.426 205 E N 0.653 120.798 120.200 -0.091 0.000 2.031 205 E HA -0.144 4.206 4.350 0.000 0.000 0.193 205 E C 1.606 178.140 176.600 -0.111 0.000 0.994 205 E CA 0.873 57.226 56.400 -0.079 0.000 0.800 205 E CB 0.043 29.725 29.700 -0.030 0.000 0.752 205 E HN 0.296 nan 8.360 nan 0.000 0.447 206 E N 0.400 120.537 120.200 -0.104 0.000 2.077 206 E HA -0.138 4.212 4.350 0.000 0.000 0.193 206 E C 2.324 178.808 176.600 -0.193 0.000 0.989 206 E CA 0.633 57.008 56.400 -0.040 0.000 0.800 206 E CB -0.285 29.510 29.700 0.157 0.000 0.746 206 E HN 0.120 nan 8.360 nan 0.000 0.452 207 V N 1.540 121.105 119.914 -0.583 0.000 2.332 207 V HA -0.247 3.873 4.120 0.000 0.000 0.248 207 V C 2.150 178.001 176.094 -0.405 0.000 1.055 207 V CA 1.785 63.600 62.300 -0.808 0.000 1.038 207 V CB -0.368 30.843 31.823 -1.020 0.000 0.651 207 V HN 0.217 nan 8.190 nan 0.000 0.450 208 K N -0.305 119.923 120.400 -0.287 0.000 2.439 208 K HA -0.078 4.242 4.320 0.000 0.000 0.197 208 K C 1.926 178.458 176.600 -0.113 0.000 1.041 208 K CA 0.713 56.891 56.287 -0.181 0.000 0.970 208 K CB -0.079 32.338 32.500 -0.139 0.000 0.773 208 K HN 0.429 nan 8.250 nan 0.000 0.479 209 K N 0.413 120.753 120.400 -0.099 0.000 2.400 209 K HA 0.025 4.345 4.320 0.000 0.000 0.194 209 K C 0.206 176.787 176.600 -0.031 0.000 1.033 209 K CA 0.242 56.501 56.287 -0.048 0.000 1.021 209 K CB 0.346 32.830 32.500 -0.028 0.000 0.808 209 K HN 0.057 nan 8.250 nan 0.000 0.505 210 Q N 1.178 120.947 119.800 -0.052 0.000 2.352 210 Q HA 0.084 4.424 4.340 0.000 0.000 0.260 210 Q C 0.188 176.182 176.000 -0.010 0.000 0.976 210 Q CA 0.208 56.001 55.803 -0.018 0.000 0.881 210 Q CB 1.505 30.219 28.738 -0.039 0.000 1.235 210 Q HN 0.166 nan 8.270 nan 0.000 0.419 211 S N -0.750 114.965 115.700 0.025 0.000 2.697 211 S HA 0.741 5.211 4.470 0.000 0.000 0.289 211 S C -0.128 174.509 174.600 0.062 0.000 1.149 211 S CA -0.853 57.366 58.200 0.032 0.000 0.850 211 S CB 1.043 64.268 63.200 0.041 0.000 1.151 211 S HN 0.440 nan 8.310 nan 0.000 0.491 212 V N -0.848 119.100 119.914 0.055 0.000 2.863 212 V HA 0.824 4.944 4.120 0.000 0.000 0.307 212 V C 0.452 176.638 176.094 0.154 0.000 1.061 212 V CA -0.263 62.081 62.300 0.074 0.000 1.024 212 V CB 1.057 32.884 31.823 0.007 0.000 1.049 212 V HN 1.042 nan 8.190 nan 0.000 0.471 213 S N 1.871 117.670 115.700 0.166 0.000 2.589 213 S HA 0.728 5.198 4.470 0.000 0.000 0.272 213 S C -0.205 174.535 174.600 0.234 0.000 1.096 213 S CA -0.880 57.437 58.200 0.194 0.000 0.985 213 S CB 1.174 64.473 63.200 0.165 0.000 1.278 213 S HN 1.095 nan 8.310 nan 0.000 0.528 214 R N 0.531 121.149 120.500 0.197 0.000 2.604 214 R HA 0.343 4.683 4.340 0.000 0.000 0.261 214 R C -1.665 174.772 176.300 0.229 0.000 1.080 214 R CA -0.335 55.900 56.100 0.224 0.000 0.917 214 R CB 0.938 31.309 30.300 0.118 0.000 1.252 214 R HN 1.017 nan 8.270 nan 0.000 0.456 215 N N 0.588 119.419 118.700 0.218 0.000 3.229 215 N HA 0.352 5.092 4.740 0.000 0.000 0.315 215 N C 0.041 175.576 175.510 0.043 0.000 1.520 215 N CA -1.011 52.111 53.050 0.119 0.000 0.769 215 N CB 1.683 40.218 38.487 0.081 0.000 1.766 215 N HN 0.501 nan 8.380 nan 0.000 0.618 216 R N -0.649 119.727 120.500 -0.207 0.000 2.087 216 R HA 0.043 4.383 4.340 0.000 0.000 0.216 216 R C -0.544 175.764 176.300 0.013 0.000 1.114 216 R CA 0.798 56.757 56.100 -0.235 0.000 1.002 216 R CB -0.244 29.776 30.300 -0.467 0.000 0.903 216 R HN 0.826 nan 8.270 nan 0.000 0.445 217 D N -0.531 119.917 120.400 0.080 0.000 2.193 217 D HA 0.156 4.796 4.640 0.000 0.000 0.249 217 D C 0.410 176.755 176.300 0.075 0.000 1.034 217 D CA 0.017 54.087 54.000 0.116 0.000 0.902 217 D CB 1.809 42.745 40.800 0.228 0.000 1.182 217 D HN 0.166 nan 8.370 nan 0.000 0.436 218 A N 2.317 125.156 122.820 0.031 0.000 1.877 218 A HA 0.064 4.384 4.320 0.000 0.000 0.216 218 A C -1.461 176.080 177.584 -0.072 0.000 1.186 218 A CA 0.752 52.790 52.037 0.001 0.000 0.620 218 A CB -1.611 17.387 19.000 -0.003 0.000 0.822 218 A HN 0.592 nan 8.150 nan 0.000 0.443 219 P HA 0.302 nan 4.420 nan 0.000 0.275 219 P C -0.287 176.742 177.300 -0.453 0.000 1.227 219 P CA 0.112 62.940 63.100 -0.454 0.000 0.781 219 P CB 0.802 31.990 31.700 -0.854 0.000 0.906 220 E N 0.969 121.031 120.200 -0.230 0.000 2.334 220 E HA 0.447 4.797 4.350 0.000 0.000 0.256 220 E C 0.854 177.493 176.600 0.065 0.000 0.958 220 E CA -0.912 55.515 56.400 0.045 0.000 0.821 220 E CB 0.821 30.670 29.700 0.248 0.000 1.269 220 E HN 0.461 nan 8.360 nan 0.000 0.413 221 G N -0.285 108.650 108.800 0.226 0.000 3.609 221 G HA2 0.181 4.141 3.960 0.000 0.000 0.280 221 G HA3 0.181 4.141 3.960 0.000 0.000 0.280 221 G C 0.960 175.872 174.900 0.019 0.000 1.155 221 G CA 0.241 45.497 45.100 0.259 0.000 0.876 221 G HN 0.460 nan 8.290 nan 0.000 0.535 222 G N 0.712 109.310 108.800 -0.337 0.000 2.448 222 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 222 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 222 G C 1.354 176.168 174.900 -0.143 0.000 1.127 222 G CA 0.470 45.040 45.100 -0.883 0.000 0.766 222 G HN 0.339 nan 8.290 nan 0.000 0.552 223 F N 1.500 121.304 119.950 -0.243 0.000 2.293 223 F HA 0.054 4.581 4.527 0.000 0.000 0.300 223 F C 2.219 177.924 175.800 -0.158 0.000 1.086 223 F CA 0.253 58.123 58.000 -0.216 0.000 1.375 223 F CB -0.471 38.439 39.000 -0.151 0.000 1.045 223 F HN 0.101 nan 8.300 nan 0.000 0.516 224 D N 0.064 120.533 120.400 0.115 0.000 2.123 224 D HA -0.145 4.496 4.640 0.000 0.000 0.196 224 D C 2.385 178.495 176.300 -0.316 0.000 0.992 224 D CA 1.466 55.423 54.000 -0.072 0.000 0.833 224 D CB -0.433 40.415 40.800 0.080 0.000 0.954 224 D HN 0.190 nan 8.370 nan 0.000 0.455 225 A N 0.484 123.136 122.820 -0.279 0.000 1.898 225 A HA -0.122 4.198 4.320 0.000 0.000 0.216 225 A C 2.393 179.700 177.584 -0.461 0.000 1.181 225 A CA 0.839 52.536 52.037 -0.566 0.000 0.620 225 A CB -0.670 18.201 19.000 -0.216 0.000 0.819 225 A HN 0.196 nan 8.150 nan 0.000 0.442 226 I N -1.325 119.101 120.570 -0.239 0.000 2.127 226 I HA -0.301 3.869 4.170 0.000 0.000 0.241 226 I C 2.668 178.647 176.117 -0.231 0.000 1.075 226 I CA 2.003 63.184 61.300 -0.198 0.000 1.334 226 I CB -0.287 37.527 38.000 -0.310 0.000 1.040 226 I HN 0.427 nan 8.210 nan 0.000 0.405 227 M N 0.515 119.962 119.600 -0.255 0.000 2.080 227 M HA -0.250 4.230 4.480 0.000 0.000 0.260 227 M C 2.244 178.409 176.300 -0.226 0.000 1.068 227 M CA 1.907 57.073 55.300 -0.223 0.000 1.109 227 M CB -0.487 31.998 32.600 -0.192 0.000 1.342 227 M HN 0.107 nan 8.290 nan 0.000 0.405 228 Q N -0.277 119.330 119.800 -0.323 0.000 2.083 228 Q HA 0.033 4.373 4.340 0.000 0.000 0.198 228 Q C 2.270 178.163 176.000 -0.178 0.000 0.969 228 Q CA 1.791 57.439 55.803 -0.259 0.000 0.838 228 Q CB -0.982 27.573 28.738 -0.305 0.000 0.900 228 Q HN 0.691 nan 8.270 nan 0.000 0.436 229 A N 0.520 123.193 122.820 -0.245 0.000 1.978 229 A HA -0.156 4.164 4.320 0.000 0.000 0.220 229 A C 2.269 179.895 177.584 0.071 0.000 1.170 229 A CA 1.942 53.912 52.037 -0.111 0.000 0.636 229 A CB -0.617 18.402 19.000 0.033 0.000 0.810 229 A HN 0.377 nan 8.150 nan 0.000 0.448 230 T N -0.521 114.015 114.554 -0.031 0.000 2.809 230 T HA -0.053 4.297 4.350 0.000 0.000 0.260 230 T C 1.861 176.505 174.700 -0.094 0.000 1.039 230 T CA 1.844 63.886 62.100 -0.098 0.000 1.141 230 T CB -0.456 68.305 68.868 -0.178 0.000 0.869 230 T HN 0.660 nan 8.240 nan 0.000 0.437 231 V N -1.397 118.463 119.914 -0.089 0.000 3.506 231 V HA 0.273 4.393 4.120 0.000 0.000 0.263 231 V C 0.941 177.001 176.094 -0.057 0.000 1.203 231 V CA -0.307 61.940 62.300 -0.088 0.000 1.133 231 V CB -1.030 30.732 31.823 -0.102 0.000 0.802 231 V HN 0.352 nan 8.190 nan 0.000 0.459 232 c N 2.856 121.433 118.600 -0.038 0.000 2.298 232 c HA 0.371 4.941 4.570 0.000 0.000 0.451 232 c C 1.521 175.590 174.090 -0.035 0.000 1.028 232 c CA -0.561 55.738 56.329 -0.049 0.000 1.324 232 c CB -1.560 40.911 42.510 -0.065 0.000 1.534 232 c HN 0.545 nan 8.230 nan 0.000 0.528 233 D N 1.207 121.611 120.400 0.006 0.000 2.087 233 D HA -0.177 4.463 4.640 0.000 0.000 0.192 233 D C 1.972 178.265 176.300 -0.011 0.000 0.993 233 D CA 1.398 55.437 54.000 0.066 0.000 0.828 233 D CB -0.107 40.713 40.800 0.035 0.000 0.968 233 D HN 0.732 nan 8.370 nan 0.000 0.448 234 E N 0.554 120.732 120.200 -0.036 0.000 2.077 234 E HA -0.180 4.170 4.350 0.000 0.000 0.193 234 E C 1.826 178.367 176.600 -0.099 0.000 0.989 234 E CA 0.948 57.319 56.400 -0.048 0.000 0.800 234 E CB 0.261 29.944 29.700 -0.029 0.000 0.746 234 E HN -0.040 nan 8.360 nan 0.000 0.452 235 K N 0.539 120.851 120.400 -0.146 0.000 2.002 235 K HA -0.134 4.186 4.320 0.000 0.000 0.209 235 K C 2.156 178.489 176.600 -0.445 0.000 1.048 235 K CA 0.991 57.128 56.287 -0.251 0.000 0.930 235 K CB -0.367 31.959 32.500 -0.289 0.000 0.714 235 K HN 0.288 nan 8.250 nan 0.000 0.438 236 I N -0.482 119.765 120.570 -0.538 0.000 2.286 236 I HA -0.067 4.103 4.170 0.000 0.000 0.245 236 I C 1.422 177.228 176.117 -0.518 0.000 1.104 236 I CA 1.518 62.385 61.300 -0.721 0.000 1.397 236 I CB -1.229 36.147 38.000 -1.041 0.000 1.072 236 I HN 0.453 nan 8.210 nan 0.000 0.417 237 G N -0.017 108.540 108.800 -0.405 0.000 2.135 237 G HA2 -0.217 3.743 3.960 0.000 0.000 0.183 237 G HA3 -0.217 3.743 3.960 0.000 0.000 0.183 237 G C -0.329 174.479 174.900 -0.153 0.000 1.004 237 G CA -0.454 44.520 45.100 -0.209 0.000 0.677 237 G HN 0.261 nan 8.290 nan 0.000 0.512 238 W N 0.784 122.030 121.300 -0.090 0.000 2.257 238 W HA 0.497 5.157 4.660 0.000 0.000 0.337 238 W C 1.227 177.741 176.519 -0.008 0.000 1.321 238 W CA -0.386 56.898 57.345 -0.101 0.000 1.267 238 W CB 0.398 29.630 29.460 -0.380 0.000 1.187 238 W HN 0.157 nan 8.180 nan 0.000 0.565 239 R N 2.649 123.373 120.500 0.373 0.000 2.404 239 R HA 0.129 4.469 4.340 0.000 0.000 0.291 239 R C 1.164 177.667 176.300 0.339 0.000 1.025 239 R CA -0.875 55.388 56.100 0.271 0.000 0.991 239 R CB 0.709 31.128 30.300 0.199 0.000 1.053 239 R HN 0.513 nan 8.270 nan 0.000 0.479 240 N N 1.300 120.115 118.700 0.191 0.000 2.069 240 N HA -0.140 4.600 4.740 0.000 0.000 0.191 240 N C -0.146 175.430 175.510 0.109 0.000 1.031 240 N CA 1.466 54.606 53.050 0.149 0.000 0.852 240 N CB 0.094 38.628 38.487 0.080 0.000 1.018 240 N HN 0.517 nan 8.380 nan 0.000 0.423 241 D N 0.258 120.698 120.400 0.067 0.000 3.058 241 D HA 0.394 5.034 4.640 0.000 0.000 0.272 241 D C -0.601 175.683 176.300 -0.027 0.000 1.350 241 D CA -0.015 53.986 54.000 0.002 0.000 0.863 241 D CB 0.210 41.014 40.800 0.006 0.000 1.064 241 D HN 0.139 nan 8.370 nan 0.000 0.488 242 A N -0.299 122.479 122.820 -0.071 0.000 2.423 242 A HA 0.622 4.942 4.320 0.000 0.000 0.304 242 A C -0.019 177.309 177.584 -0.427 0.000 1.104 242 A CA -0.675 51.291 52.037 -0.118 0.000 0.757 242 A CB 1.710 20.748 19.000 0.064 0.000 1.313 242 A HN 0.045 nan 8.150 nan 0.000 0.423 243 S N -0.004 115.545 115.700 -0.252 0.000 2.505 243 S HA 0.358 4.828 4.470 0.000 0.000 0.276 243 S C -0.514 173.985 174.600 -0.169 0.000 1.274 243 S CA -0.106 57.934 58.200 -0.266 0.000 1.053 243 S CB -0.341 62.800 63.200 -0.097 0.000 0.919 243 S HN 0.625 nan 8.310 nan 0.000 0.490 244 H N 4.028 123.114 119.070 0.025 0.000 2.504 244 H HA 0.508 5.064 4.556 0.000 0.000 0.322 244 H C -0.639 174.706 175.328 0.027 0.000 1.055 244 H CA -0.703 55.367 56.048 0.037 0.000 1.231 244 H CB 0.880 30.419 29.762 -0.371 0.000 1.417 244 H HN 0.380 nan 8.280 nan 0.000 0.472 245 L N 4.083 125.513 121.223 0.345 0.000 2.356 245 L HA 0.298 4.638 4.340 0.000 0.000 0.277 245 L C -1.096 176.010 176.870 0.394 0.000 0.996 245 L CA -0.933 54.059 54.840 0.252 0.000 0.822 245 L CB 1.829 44.008 42.059 0.201 0.000 1.256 245 L HN 0.368 nan 8.230 nan 0.000 0.413 246 L N 5.115 126.508 121.223 0.283 0.000 2.295 246 L HA 0.509 4.849 4.340 0.000 0.000 0.281 246 L C -0.655 176.369 176.870 0.256 0.000 1.018 246 L CA -0.274 54.785 54.840 0.364 0.000 0.841 246 L CB 1.560 43.778 42.059 0.265 0.000 1.218 246 L HN 0.266 nan 8.230 nan 0.000 0.424 247 V N 6.217 126.329 119.914 0.330 0.000 2.350 247 V HA 0.341 4.461 4.120 0.000 0.000 0.276 247 V C -0.396 175.891 176.094 0.323 0.000 1.028 247 V CA -0.406 62.081 62.300 0.312 0.000 0.860 247 V CB 0.876 32.929 31.823 0.383 0.000 0.990 247 V HN 0.629 nan 8.190 nan 0.000 0.453 248 F N 5.210 125.230 119.950 0.117 0.000 2.444 248 F HA 0.699 5.226 4.527 0.000 0.000 0.342 248 F C 0.409 176.289 175.800 0.134 0.000 1.121 248 F CA -0.238 57.841 58.000 0.132 0.000 0.997 248 F CB 1.672 40.754 39.000 0.137 0.000 1.130 248 F HN 0.563 nan 8.300 nan 0.000 0.454 249 T N 2.394 116.620 114.554 -0.547 0.000 2.855 249 T HA 0.756 5.106 4.350 0.000 0.000 0.281 249 T C -0.457 173.907 174.700 -0.561 0.000 1.007 249 T CA -0.546 61.300 62.100 -0.423 0.000 1.009 249 T CB 1.787 70.459 68.868 -0.327 0.000 0.983 249 T HN 0.838 nan 8.240 nan 0.000 0.455 250 T N 0.356 114.731 114.554 -0.298 0.000 2.733 250 T HA 0.411 4.761 4.350 0.000 0.000 0.312 250 T C -1.361 173.312 174.700 -0.045 0.000 1.590 250 T CA -0.273 61.737 62.100 -0.150 0.000 1.005 250 T CB 1.588 70.453 68.868 -0.005 0.000 1.528 250 T HN 0.829 nan 8.240 nan 0.000 0.496 251 D N 0.130 120.536 120.400 0.010 0.000 2.513 251 D HA 0.535 5.176 4.640 0.000 0.000 0.222 251 D C 0.137 176.488 176.300 0.085 0.000 1.210 251 D CA -0.054 53.972 54.000 0.042 0.000 0.825 251 D CB 0.450 41.258 40.800 0.014 0.000 1.037 251 D HN 0.672 nan 8.370 nan 0.000 0.506 252 A N 0.441 123.341 122.820 0.133 0.000 2.564 252 A HA 0.581 4.901 4.320 0.000 0.000 0.288 252 A C -0.178 177.518 177.584 0.186 0.000 1.164 252 A CA -0.942 51.168 52.037 0.122 0.000 0.712 252 A CB 1.620 20.661 19.000 0.069 0.000 1.303 252 A HN 0.117 nan 8.150 nan 0.000 0.418 253 K N -0.288 120.143 120.400 0.053 0.000 2.187 253 K HA 0.421 4.741 4.320 0.000 0.000 0.247 253 K C -0.325 176.220 176.600 -0.092 0.000 1.019 253 K CA 0.176 56.440 56.287 -0.039 0.000 0.893 253 K CB 0.382 32.810 32.500 -0.120 0.000 1.025 253 K HN 0.541 nan 8.250 nan 0.000 0.500 254 T N -0.040 114.366 114.554 -0.246 0.000 2.876 254 T HA 0.176 4.526 4.350 0.000 0.000 0.289 254 T C -0.813 173.497 174.700 -0.649 0.000 1.014 254 T CA -0.739 61.082 62.100 -0.465 0.000 0.986 254 T CB 0.648 69.057 68.868 -0.765 0.000 1.021 254 T HN 0.512 nan 8.240 nan 0.000 0.458 255 H N 3.468 122.152 119.070 -0.645 0.000 2.790 255 H HA 0.403 4.959 4.556 0.000 0.000 0.358 255 H C 0.512 175.343 175.328 -0.828 0.000 1.103 255 H CA 0.331 55.854 56.048 -0.874 0.000 1.426 255 H CB 0.465 29.244 29.762 -1.640 0.000 1.424 255 H HN 0.643 nan 8.280 nan 0.000 0.599 256 I N -1.200 119.141 120.570 -0.381 0.000 3.145 256 I HA 0.656 4.826 4.170 0.000 0.000 0.313 256 I C -0.010 176.142 176.117 0.059 0.000 1.122 256 I CA -1.589 59.636 61.300 -0.124 0.000 0.987 256 I CB 1.705 39.647 38.000 -0.098 0.000 1.236 256 I HN 0.470 nan 8.210 nan 0.000 0.453 257 A N 3.245 126.152 122.820 0.144 0.000 2.561 257 A HA 0.399 4.719 4.320 0.000 0.000 0.234 257 A C 0.858 178.521 177.584 0.132 0.000 1.055 257 A CA 0.408 52.548 52.037 0.172 0.000 0.756 257 A CB -0.337 18.736 19.000 0.121 0.000 0.986 257 A HN 1.128 nan 8.150 nan 0.000 0.505 258 L N -0.202 121.109 121.223 0.146 0.000 4.610 258 L HA -0.275 4.065 4.340 0.000 0.000 0.397 258 L C 0.949 177.899 176.870 0.134 0.000 0.806 258 L CA 1.019 55.928 54.840 0.114 0.000 2.169 258 L CB -1.566 40.540 42.059 0.078 0.000 1.402 258 L HN 0.718 nan 8.230 nan 0.000 0.603 259 D N 0.721 121.225 120.400 0.174 0.000 2.178 259 D HA -0.061 4.579 4.640 0.000 0.000 0.201 259 D C 1.978 178.432 176.300 0.257 0.000 0.980 259 D CA 1.550 55.661 54.000 0.185 0.000 0.842 259 D CB -0.211 40.655 40.800 0.110 0.000 0.948 259 D HN 0.577 nan 8.370 nan 0.000 0.472 260 G N 0.445 109.438 108.800 0.321 0.000 2.479 260 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 260 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 260 G C 1.614 176.589 174.900 0.125 0.000 1.115 260 G CA 0.421 45.657 45.100 0.228 0.000 0.757 260 G HN 0.238 nan 8.290 nan 0.000 0.560 261 R N -0.572 119.987 120.500 0.098 0.000 2.159 261 R HA -0.006 4.334 4.340 0.000 0.000 0.237 261 R C 2.064 178.379 176.300 0.024 0.000 1.131 261 R CA 0.724 56.853 56.100 0.049 0.000 0.982 261 R CB -0.251 30.076 30.300 0.046 0.000 0.868 261 R HN 0.340 nan 8.270 nan 0.000 0.453 262 L N -0.221 121.026 121.223 0.039 0.000 2.362 262 L HA -0.044 4.296 4.340 0.000 0.000 0.219 262 L C 1.748 178.535 176.870 -0.139 0.000 1.134 262 L CA 1.434 56.257 54.840 -0.028 0.000 0.807 262 L CB -0.078 41.983 42.059 0.004 0.000 0.927 262 L HN 0.193 nan 8.230 nan 0.000 0.447 263 A N -1.423 121.322 122.820 -0.125 0.000 2.465 263 A HA 0.533 4.853 4.320 0.000 0.000 0.255 263 A C 1.633 179.168 177.584 -0.081 0.000 1.274 263 A CA 0.409 52.337 52.037 -0.181 0.000 0.920 263 A CB -0.370 18.524 19.000 -0.176 0.000 1.033 263 A HN 0.391 nan 8.150 nan 0.000 0.516 264 G N -0.363 108.407 108.800 -0.049 0.000 2.148 264 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 264 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 264 G C 0.061 174.948 174.900 -0.021 0.000 0.981 264 G CA 0.449 45.530 45.100 -0.032 0.000 0.670 264 G HN 0.515 nan 8.290 nan 0.000 0.528 265 I N 1.240 121.803 120.570 -0.012 0.000 2.304 265 I HA 0.381 4.551 4.170 0.000 0.000 0.291 265 I C 1.498 177.615 176.117 -0.000 0.000 1.018 265 I CA -0.348 60.942 61.300 -0.016 0.000 1.260 265 I CB 1.509 39.490 38.000 -0.032 0.000 1.390 265 I HN 0.107 nan 8.210 nan 0.000 0.475 266 V N 1.580 121.491 119.914 -0.004 0.000 3.604 266 V HA 0.168 4.288 4.120 0.000 0.000 0.277 266 V C 0.780 176.878 176.094 0.006 0.000 1.399 266 V CA -0.182 62.123 62.300 0.008 0.000 1.034 266 V CB -0.238 31.589 31.823 0.006 0.000 0.824 266 V HN 0.777 nan 8.190 nan 0.000 0.439 267 Q N 2.565 122.361 119.800 -0.005 0.000 2.255 267 Q HA 0.229 4.569 4.340 0.000 0.000 0.280 267 Q C -2.361 173.644 176.000 0.008 0.000 1.068 267 Q CA -1.533 54.268 55.803 -0.004 0.000 0.911 267 Q CB 0.910 29.637 28.738 -0.019 0.000 1.157 267 Q HN 0.346 nan 8.270 nan 0.000 0.380 268 P HA -0.075 nan 4.420 nan 0.000 0.269 268 P C -0.597 176.728 177.300 0.042 0.000 1.209 268 P CA -0.148 62.972 63.100 0.033 0.000 0.776 268 P CB 0.457 32.176 31.700 0.031 0.000 0.876 269 N N 2.529 121.264 118.700 0.057 0.000 2.412 269 N HA -0.078 4.662 4.740 0.000 0.000 0.258 269 N C 0.473 176.029 175.510 0.076 0.000 1.236 269 N CA 0.316 53.414 53.050 0.080 0.000 0.882 269 N CB 0.466 39.002 38.487 0.082 0.000 1.066 269 N HN 0.405 nan 8.380 nan 0.000 0.465 270 D N 2.133 122.601 120.400 0.113 0.000 2.349 270 D HA 0.082 4.722 4.640 0.000 0.000 0.214 270 D C 1.066 177.408 176.300 0.069 0.000 1.063 270 D CA 0.368 54.429 54.000 0.100 0.000 0.847 270 D CB -0.392 40.499 40.800 0.151 0.000 0.933 270 D HN 0.699 nan 8.370 nan 0.000 0.513 271 G N 0.420 109.255 108.800 0.058 0.000 2.225 271 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 271 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 271 G C -0.079 174.804 174.900 -0.028 0.000 1.024 271 G CA 0.454 45.556 45.100 0.002 0.000 0.784 271 G HN 0.493 nan 8.290 nan 0.000 0.507 272 Q N -1.549 118.235 119.800 -0.027 0.000 2.297 272 Q HA 0.556 4.896 4.340 0.000 0.000 0.269 272 Q C 0.263 176.078 176.000 -0.308 0.000 1.051 272 Q CA -0.763 54.935 55.803 -0.175 0.000 0.869 272 Q CB 2.153 30.753 28.738 -0.229 0.000 1.346 272 Q HN 0.374 nan 8.270 nan 0.000 0.457 273 c N 1.997 120.409 118.600 -0.314 0.000 2.585 273 c HA 0.182 4.752 4.570 0.000 0.000 0.406 273 c C 0.031 173.898 174.090 -0.372 0.000 1.312 273 c CA 0.044 56.240 56.329 -0.222 0.000 1.924 273 c CB -0.873 41.569 42.510 -0.114 0.000 2.578 273 c HN 0.743 nan 8.230 nan 0.000 0.580 274 H N 4.146 123.337 119.070 0.201 0.000 2.767 274 H HA 0.179 4.735 4.556 0.000 0.000 0.235 274 H C 0.907 176.402 175.328 0.280 0.000 1.256 274 H CA -0.025 56.163 56.048 0.234 0.000 0.957 274 H CB 0.159 30.091 29.762 0.284 0.000 2.117 274 H HN 0.539 nan 8.280 nan 0.000 0.602 275 V N -0.230 119.855 119.914 0.285 0.000 2.365 275 V HA 0.249 4.369 4.120 0.000 0.000 0.232 275 V C 1.655 177.849 176.094 0.166 0.000 1.065 275 V CA 1.288 63.738 62.300 0.250 0.000 1.054 275 V CB -0.450 31.485 31.823 0.187 0.000 0.685 275 V HN 0.757 nan 8.190 nan 0.000 0.480 276 G N -0.237 108.627 108.800 0.106 0.000 2.584 276 G HA2 -0.288 3.672 3.960 0.000 0.000 0.229 276 G HA3 -0.288 3.672 3.960 0.000 0.000 0.229 276 G C 0.798 175.741 174.900 0.071 0.000 1.320 276 G CA 0.237 45.384 45.100 0.079 0.000 0.891 276 G HN 0.388 nan 8.290 nan 0.000 0.573 277 S N 0.231 115.966 115.700 0.059 0.000 2.436 277 S HA -0.032 4.438 4.470 0.000 0.000 0.228 277 S C 1.895 176.528 174.600 0.054 0.000 1.014 277 S CA 1.704 59.933 58.200 0.048 0.000 0.950 277 S CB -0.262 62.958 63.200 0.033 0.000 0.784 277 S HN 0.884 nan 8.310 nan 0.000 0.504 278 D N 0.467 120.910 120.400 0.072 0.000 2.349 278 D HA -0.002 4.638 4.640 0.000 0.000 0.224 278 D C 0.174 176.571 176.300 0.161 0.000 1.029 278 D CA 0.278 54.336 54.000 0.097 0.000 0.879 278 D CB -0.577 40.267 40.800 0.074 0.000 0.906 278 D HN 0.193 nan 8.370 nan 0.000 0.528 279 N N -0.280 118.488 118.700 0.113 0.000 2.800 279 N HA -0.186 4.554 4.740 0.000 0.000 0.250 279 N C -1.032 174.440 175.510 -0.063 0.000 1.078 279 N CA 0.686 53.761 53.050 0.041 0.000 0.804 279 N CB -2.032 36.438 38.487 -0.027 0.000 1.135 279 N HN 0.531 nan 8.380 nan 0.000 0.565 280 H N -0.882 118.194 119.070 0.011 0.000 2.533 280 H HA 0.353 4.909 4.556 0.000 0.000 0.343 280 H C -0.191 175.255 175.328 0.197 0.000 1.160 280 H CA -0.532 55.553 56.048 0.061 0.000 1.218 280 H CB 0.556 30.358 29.762 0.067 0.000 1.566 280 H HN 0.076 nan 8.280 nan 0.000 0.522 281 Y N 2.315 122.771 120.300 0.260 0.000 2.637 281 Y HA 0.016 4.566 4.550 0.000 0.000 0.350 281 Y C 1.163 177.199 175.900 0.227 0.000 1.069 281 Y CA -0.598 57.681 58.100 0.298 0.000 1.397 281 Y CB 0.087 38.784 38.460 0.394 0.000 1.163 281 Y HN 0.713 nan 8.280 nan 0.000 0.527 282 S N 3.446 119.187 115.700 0.068 0.000 2.453 282 S HA -0.054 4.416 4.470 0.000 0.000 0.231 282 S C 1.657 176.066 174.600 -0.317 0.000 1.005 282 S CA 0.536 58.692 58.200 -0.074 0.000 0.949 282 S CB -0.233 62.978 63.200 0.019 0.000 0.774 282 S HN 0.708 nan 8.310 nan 0.000 0.510 283 A N 0.975 123.381 122.820 -0.689 0.000 2.307 283 A HA 0.454 4.774 4.320 0.000 0.000 0.218 283 A C 1.969 179.080 177.584 -0.789 0.000 1.228 283 A CA 0.547 52.163 52.037 -0.702 0.000 0.857 283 A CB -0.739 17.878 19.000 -0.639 0.000 0.897 283 A HN 0.466 nan 8.150 nan 0.000 0.495 284 S N 0.658 115.813 115.700 -0.909 0.000 2.365 284 S HA -0.195 4.275 4.470 0.000 0.000 0.225 284 S C 2.066 176.554 174.600 -0.186 0.000 1.039 284 S CA 2.602 60.564 58.200 -0.398 0.000 1.033 284 S CB -0.364 62.802 63.200 -0.057 0.000 0.887 284 S HN 0.819 nan 8.310 nan 0.000 0.447 285 T N -1.888 112.573 114.554 -0.155 0.000 3.107 285 T HA 0.147 4.497 4.350 0.000 0.000 0.249 285 T C 1.257 175.895 174.700 -0.102 0.000 1.096 285 T CA 0.985 63.034 62.100 -0.085 0.000 1.012 285 T CB 0.035 68.874 68.868 -0.047 0.000 0.977 285 T HN 0.529 nan 8.240 nan 0.000 0.527 286 T N -1.845 112.620 114.554 -0.149 0.000 3.004 286 T HA 0.485 4.835 4.350 0.000 0.000 0.266 286 T C 0.020 174.649 174.700 -0.118 0.000 0.986 286 T CA -0.607 61.418 62.100 -0.125 0.000 0.902 286 T CB 0.004 68.790 68.868 -0.137 0.000 1.118 286 T HN 0.394 nan 8.240 nan 0.000 0.522 287 M N 1.893 121.413 119.600 -0.132 0.000 2.457 287 M HA 0.535 5.016 4.480 0.000 0.000 0.300 287 M C -1.737 174.508 176.300 -0.091 0.000 1.141 287 M CA -0.681 54.570 55.300 -0.081 0.000 0.901 287 M CB 2.253 34.822 32.600 -0.052 0.000 1.687 287 M HN -0.106 nan 8.290 nan 0.000 0.449 288 D N 1.863 122.230 120.400 -0.054 0.000 2.360 288 D HA 0.158 4.798 4.640 0.000 0.000 0.242 288 D C -1.085 175.181 176.300 -0.057 0.000 1.184 288 D CA 0.453 54.409 54.000 -0.073 0.000 0.930 288 D CB 0.548 41.366 40.800 0.030 0.000 1.161 288 D HN 0.414 nan 8.370 nan 0.000 0.447 289 Y N 0.974 121.316 120.300 0.071 0.000 2.652 289 Y HA 0.143 4.693 4.550 0.000 0.000 0.344 289 Y C -1.283 174.663 175.900 0.077 0.000 1.254 289 Y CA -1.065 57.084 58.100 0.082 0.000 1.480 289 Y CB -0.277 38.222 38.460 0.066 0.000 1.345 289 Y HN 0.245 nan 8.280 nan 0.000 0.617 290 P HA 0.070 nan 4.420 nan 0.000 0.274 290 P C -0.707 176.661 177.300 0.114 0.000 1.231 290 P CA -0.499 62.670 63.100 0.116 0.000 0.790 290 P CB 1.140 32.860 31.700 0.034 0.000 0.951 291 S N 1.720 117.453 115.700 0.056 0.000 2.617 291 S HA 0.208 4.678 4.470 0.000 0.000 0.269 291 S C 1.623 176.206 174.600 -0.028 0.000 1.292 291 S CA -0.723 57.498 58.200 0.035 0.000 1.010 291 S CB 0.103 63.320 63.200 0.028 0.000 0.944 291 S HN 0.347 nan 8.310 nan 0.000 0.536 292 L N 1.522 122.723 121.223 -0.036 0.000 2.079 292 L HA -0.031 4.309 4.340 0.000 0.000 0.210 292 L C 2.832 179.656 176.870 -0.076 0.000 1.081 292 L CA 1.563 56.350 54.840 -0.090 0.000 0.752 292 L CB -1.399 40.638 42.059 -0.037 0.000 0.896 292 L HN 0.980 nan 8.230 nan 0.000 0.433 293 G N 0.132 108.908 108.800 -0.039 0.000 2.422 293 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 293 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 293 G C 1.581 176.451 174.900 -0.051 0.000 1.146 293 G CA 0.622 45.701 45.100 -0.036 0.000 0.769 293 G HN 0.210 nan 8.290 nan 0.000 0.547 294 L N 0.233 121.426 121.223 -0.050 0.000 2.109 294 L HA 0.228 4.569 4.340 0.000 0.000 0.207 294 L C 2.851 179.665 176.870 -0.093 0.000 1.086 294 L CA 1.383 56.189 54.840 -0.056 0.000 0.760 294 L CB -0.364 41.675 42.059 -0.033 0.000 0.910 294 L HN 0.219 nan 8.230 nan 0.000 0.437 295 M N -1.320 118.201 119.600 -0.131 0.000 2.108 295 M HA -0.223 4.257 4.480 0.000 0.000 0.261 295 M C 2.021 178.219 176.300 -0.170 0.000 1.066 295 M CA 2.370 57.553 55.300 -0.194 0.000 1.107 295 M CB -0.765 31.648 32.600 -0.311 0.000 1.356 295 M HN 0.236 nan 8.290 nan 0.000 0.406 296 T N -0.190 114.283 114.554 -0.135 0.000 2.684 296 T HA -0.206 4.144 4.350 0.000 0.000 0.267 296 T C 1.663 176.304 174.700 -0.099 0.000 1.036 296 T CA 1.643 63.678 62.100 -0.108 0.000 1.148 296 T CB -0.338 68.486 68.868 -0.073 0.000 0.863 296 T HN 0.493 nan 8.240 nan 0.000 0.436 297 E N 0.623 120.771 120.200 -0.086 0.000 2.058 297 E HA -0.212 4.138 4.350 0.000 0.000 0.194 297 E C 2.036 178.580 176.600 -0.093 0.000 0.997 297 E CA 1.029 57.383 56.400 -0.076 0.000 0.801 297 E CB 0.105 29.768 29.700 -0.061 0.000 0.746 297 E HN 0.191 nan 8.360 nan 0.000 0.450 298 K N 0.460 120.794 120.400 -0.110 0.000 2.076 298 K HA -0.047 4.273 4.320 0.000 0.000 0.204 298 K C 2.349 178.852 176.600 -0.161 0.000 1.051 298 K CA 0.512 56.723 56.287 -0.128 0.000 0.949 298 K CB -0.561 31.861 32.500 -0.130 0.000 0.726 298 K HN 0.247 nan 8.250 nan 0.000 0.443 299 L N 0.986 122.105 121.223 -0.172 0.000 2.043 299 L HA -0.221 4.119 4.340 0.000 0.000 0.212 299 L C 2.678 179.447 176.870 -0.169 0.000 1.075 299 L CA 1.481 56.205 54.840 -0.195 0.000 0.752 299 L CB -0.515 41.431 42.059 -0.188 0.000 0.891 299 L HN 0.183 nan 8.230 nan 0.000 0.432 300 S N -0.952 114.670 115.700 -0.131 0.000 2.357 300 S HA -0.244 4.226 4.470 0.000 0.000 0.221 300 S C 1.991 176.529 174.600 -0.103 0.000 1.031 300 S CA 1.354 59.491 58.200 -0.105 0.000 0.982 300 S CB -0.126 63.025 63.200 -0.082 0.000 0.853 300 S HN 0.449 nan 8.310 nan 0.000 0.458 301 Q N -0.154 119.583 119.800 -0.105 0.000 2.170 301 Q HA -0.076 4.264 4.340 0.000 0.000 0.203 301 Q C 1.139 177.069 176.000 -0.117 0.000 0.976 301 Q CA 1.093 56.838 55.803 -0.096 0.000 0.858 301 Q CB 0.026 28.710 28.738 -0.089 0.000 0.907 301 Q HN 0.295 nan 8.270 nan 0.000 0.433 302 K N 0.405 120.705 120.400 -0.166 0.000 2.374 302 K HA 0.032 4.353 4.320 0.000 0.000 0.196 302 K C 0.077 176.534 176.600 -0.237 0.000 1.023 302 K CA 0.093 56.240 56.287 -0.234 0.000 1.103 302 K CB 0.056 32.353 32.500 -0.339 0.000 0.848 302 K HN 0.225 nan 8.250 nan 0.000 0.528 303 N N 1.143 119.749 118.700 -0.157 0.000 2.708 303 N HA -0.191 4.549 4.740 0.000 0.000 0.255 303 N C -1.344 174.112 175.510 -0.090 0.000 1.046 303 N CA 0.323 53.320 53.050 -0.088 0.000 0.715 303 N CB -1.361 37.115 38.487 -0.017 0.000 0.895 303 N HN 0.222 nan 8.380 nan 0.000 0.545 304 I N 0.598 121.035 120.570 -0.222 0.000 2.509 304 I HA 0.322 4.492 4.170 0.000 0.000 0.293 304 I C -0.219 175.788 176.117 -0.183 0.000 1.020 304 I CA -0.857 60.266 61.300 -0.296 0.000 1.088 304 I CB 1.626 39.296 38.000 -0.551 0.000 1.267 304 I HN 0.128 nan 8.210 nan 0.000 0.430 305 N N 6.280 124.908 118.700 -0.119 0.000 2.437 305 N HA 0.310 5.050 4.740 0.000 0.000 0.259 305 N C -0.964 174.496 175.510 -0.083 0.000 0.983 305 N CA -0.576 52.423 53.050 -0.085 0.000 0.937 305 N CB 2.147 40.610 38.487 -0.040 0.000 1.122 305 N HN 0.305 nan 8.380 nan 0.000 0.499 306 L N 3.819 124.952 121.223 -0.150 0.000 2.305 306 L HA 0.503 4.843 4.340 0.000 0.000 0.281 306 L C -0.551 176.171 176.870 -0.247 0.000 1.085 306 L CA -0.101 54.597 54.840 -0.236 0.000 0.813 306 L CB 0.408 42.218 42.059 -0.415 0.000 1.157 306 L HN 0.414 nan 8.230 nan 0.000 0.436 307 I N 5.603 126.066 120.570 -0.180 0.000 2.418 307 I HA 0.249 4.419 4.170 0.000 0.000 0.287 307 I C -1.023 175.063 176.117 -0.052 0.000 1.008 307 I CA -0.472 60.781 61.300 -0.078 0.000 1.104 307 I CB 1.201 39.235 38.000 0.057 0.000 1.264 307 I HN 0.403 nan 8.210 nan 0.000 0.438 308 F N 5.076 125.127 119.950 0.167 0.000 2.413 308 F HA 0.406 4.933 4.527 0.000 0.000 0.359 308 F C 0.823 176.701 175.800 0.131 0.000 1.122 308 F CA -0.516 57.596 58.000 0.186 0.000 1.160 308 F CB 1.003 40.092 39.000 0.149 0.000 1.146 308 F HN 0.442 nan 8.300 nan 0.000 0.514 309 A N 4.822 127.815 122.820 0.288 0.000 2.540 309 A HA 0.647 4.967 4.320 0.000 0.000 0.340 309 A C -0.550 177.092 177.584 0.096 0.000 1.424 309 A CA -0.520 51.622 52.037 0.176 0.000 0.940 309 A CB -0.215 18.889 19.000 0.172 0.000 1.149 309 A HN 0.644 nan 8.150 nan 0.000 0.505 310 V N 0.430 120.394 119.914 0.083 0.000 2.864 310 V HA 0.872 4.992 4.120 0.000 0.000 0.314 310 V C 0.249 176.379 176.094 0.060 0.000 1.073 310 V CA -0.227 62.086 62.300 0.021 0.000 0.956 310 V CB 1.185 32.967 31.823 -0.069 0.000 1.023 310 V HN 0.847 nan 8.190 nan 0.000 0.435 311 T N 0.056 114.642 114.554 0.053 0.000 2.856 311 T HA 0.247 4.597 4.350 0.000 0.000 0.306 311 T C 0.962 175.707 174.700 0.074 0.000 1.062 311 T CA 0.593 62.729 62.100 0.059 0.000 1.083 311 T CB 0.969 69.865 68.868 0.047 0.000 0.984 311 T HN 1.168 nan 8.240 nan 0.000 0.542 312 E N 1.805 122.043 120.200 0.063 0.000 2.160 312 E HA -0.287 4.063 4.350 0.000 0.000 0.195 312 E C 1.686 178.320 176.600 0.057 0.000 0.991 312 E CA 1.702 58.138 56.400 0.060 0.000 0.810 312 E CB -0.580 29.148 29.700 0.047 0.000 0.742 312 E HN 0.768 nan 8.360 nan 0.000 0.466 313 N N 1.363 120.095 118.700 0.053 0.000 2.364 313 N HA -0.137 4.603 4.740 0.000 0.000 0.183 313 N C 1.417 176.959 175.510 0.054 0.000 1.022 313 N CA 1.870 54.947 53.050 0.045 0.000 0.883 313 N CB -0.048 38.462 38.487 0.039 0.000 0.965 313 N HN 0.428 nan 8.380 nan 0.000 0.438 314 V N -4.085 115.888 119.914 0.098 0.000 3.346 314 V HA 0.283 4.403 4.120 0.000 0.000 0.309 314 V C 1.903 178.119 176.094 0.203 0.000 1.457 314 V CA -0.387 62.000 62.300 0.145 0.000 1.069 314 V CB -0.072 31.913 31.823 0.270 0.000 0.944 314 V HN -0.095 nan 8.190 nan 0.000 0.449 315 V N 2.148 122.148 119.914 0.144 0.000 2.287 315 V HA -0.316 3.804 4.120 0.000 0.000 0.248 315 V C 2.499 178.649 176.094 0.093 0.000 1.053 315 V CA 3.204 65.590 62.300 0.143 0.000 1.027 315 V CB -0.958 30.925 31.823 0.099 0.000 0.646 315 V HN 0.714 nan 8.190 nan 0.000 0.447 316 N N -0.301 118.415 118.700 0.026 0.000 2.104 316 N HA -0.213 4.527 4.740 0.000 0.000 0.190 316 N C 1.765 177.200 175.510 -0.125 0.000 1.024 316 N CA 1.290 54.320 53.050 -0.032 0.000 0.853 316 N CB -0.230 38.231 38.487 -0.044 0.000 1.008 316 N HN 0.337 nan 8.380 nan 0.000 0.424 317 L N 0.333 121.441 121.223 -0.192 0.000 1.990 317 L HA -0.205 4.135 4.340 0.000 0.000 0.213 317 L C 1.525 178.027 176.870 -0.613 0.000 1.072 317 L CA 1.762 56.320 54.840 -0.470 0.000 0.755 317 L CB -0.691 41.054 42.059 -0.523 0.000 0.889 317 L HN 0.204 nan 8.230 nan 0.000 0.432 318 Y N -1.128 119.038 120.300 -0.223 0.000 2.395 318 Y HA -0.153 4.397 4.550 0.000 0.000 0.293 318 Y C 2.684 178.520 175.900 -0.106 0.000 1.123 318 Y CA 1.224 59.168 58.100 -0.260 0.000 1.227 318 Y CB -0.436 37.818 38.460 -0.345 0.000 1.012 318 Y HN 0.339 nan 8.280 nan 0.000 0.552 319 Q N 0.866 120.714 119.800 0.081 0.000 2.170 319 Q HA -0.163 4.177 4.340 0.000 0.000 0.203 319 Q C 1.460 177.478 176.000 0.030 0.000 0.976 319 Q CA 1.853 57.711 55.803 0.091 0.000 0.858 319 Q CB -0.288 28.490 28.738 0.066 0.000 0.907 319 Q HN 0.306 nan 8.270 nan 0.000 0.433 320 N N -1.048 117.596 118.700 -0.094 0.000 2.171 320 N HA -0.110 4.630 4.740 0.000 0.000 0.184 320 N C 1.259 176.729 175.510 -0.066 0.000 1.021 320 N CA 1.211 54.181 53.050 -0.134 0.000 0.854 320 N CB -0.434 37.894 38.487 -0.266 0.000 0.994 320 N HN 0.308 nan 8.380 nan 0.000 0.426 321 Y N 1.076 121.343 120.300 -0.055 0.000 2.181 321 Y HA -0.062 4.488 4.550 0.000 0.000 0.288 321 Y C 2.752 178.724 175.900 0.119 0.000 1.146 321 Y CA 0.559 58.660 58.100 0.002 0.000 1.164 321 Y CB -1.024 37.403 38.460 -0.055 0.000 0.982 321 Y HN 0.035 nan 8.280 nan 0.000 0.515 322 S N -0.017 115.890 115.700 0.344 0.000 2.383 322 S HA -0.240 4.230 4.470 0.000 0.000 0.229 322 S C 1.831 176.545 174.600 0.191 0.000 1.030 322 S CA 1.706 60.116 58.200 0.350 0.000 1.002 322 S CB -0.256 63.158 63.200 0.356 0.000 0.829 322 S HN 0.591 nan 8.310 nan 0.000 0.467 323 E N 0.143 120.424 120.200 0.136 0.000 2.268 323 E HA -0.009 4.341 4.350 0.000 0.000 0.195 323 E C 1.544 178.192 176.600 0.079 0.000 0.995 323 E CA 0.822 57.273 56.400 0.085 0.000 0.836 323 E CB -0.093 29.640 29.700 0.055 0.000 0.763 323 E HN 0.526 nan 8.360 nan 0.000 0.491 324 L N 0.427 121.714 121.223 0.108 0.000 2.592 324 L HA 0.198 4.538 4.340 0.000 0.000 0.227 324 L C 0.485 177.395 176.870 0.067 0.000 1.127 324 L CA 0.099 54.992 54.840 0.088 0.000 0.884 324 L CB 0.398 42.529 42.059 0.119 0.000 1.065 324 L HN 0.041 nan 8.230 nan 0.000 0.457 325 I N 0.667 121.284 120.570 0.078 0.000 2.698 325 I HA 0.269 4.439 4.170 0.000 0.000 0.276 325 I C -2.439 173.693 176.117 0.026 0.000 1.166 325 I CA -1.734 59.585 61.300 0.032 0.000 1.101 325 I CB 1.199 39.211 38.000 0.021 0.000 1.305 325 I HN -0.213 nan 8.210 nan 0.000 0.526 326 P HA 0.107 nan 4.420 nan 0.000 0.265 326 P C 1.058 178.353 177.300 -0.008 0.000 1.193 326 P CA 0.856 63.961 63.100 0.009 0.000 0.765 326 P CB 0.774 32.475 31.700 0.000 0.000 0.823 327 G N 1.393 110.194 108.800 0.000 0.000 2.234 327 G HA2 -0.206 3.754 3.960 0.000 0.000 0.235 327 G HA3 -0.206 3.754 3.960 0.000 0.000 0.235 327 G C 0.323 175.214 174.900 -0.014 0.000 0.997 327 G CA -0.003 45.088 45.100 -0.014 0.000 0.623 327 G HN 0.605 nan 8.290 nan 0.000 0.514 328 T N 2.243 116.795 114.554 -0.004 0.000 2.919 328 T HA 0.535 4.885 4.350 0.000 0.000 0.302 328 T C 0.634 175.372 174.700 0.063 0.000 1.031 328 T CA 0.964 63.058 62.100 -0.009 0.000 1.127 328 T CB 1.400 70.276 68.868 0.014 0.000 0.952 328 T HN 1.031 nan 8.240 nan 0.000 0.540 329 T N -0.948 113.642 114.554 0.061 0.000 2.916 329 T HA 0.737 5.087 4.350 0.000 0.000 0.292 329 T C -0.776 174.042 174.700 0.197 0.000 1.055 329 T CA -0.830 61.340 62.100 0.116 0.000 1.009 329 T CB 1.381 70.296 68.868 0.077 0.000 1.118 329 T HN 0.306 nan 8.240 nan 0.000 0.497 330 V N 0.776 120.820 119.914 0.217 0.000 2.540 330 V HA 0.842 4.962 4.120 0.000 0.000 0.302 330 V C 0.592 176.795 176.094 0.181 0.000 1.035 330 V CA -0.457 62.004 62.300 0.268 0.000 0.873 330 V CB 1.651 33.648 31.823 0.291 0.000 0.992 330 V HN 1.340 nan 8.190 nan 0.000 0.428 331 G N 2.259 111.166 108.800 0.178 0.000 2.630 331 G HA2 0.661 4.621 3.960 0.000 0.000 0.296 331 G HA3 0.661 4.621 3.960 0.000 0.000 0.296 331 G C -1.338 173.638 174.900 0.126 0.000 1.285 331 G CA -0.682 44.497 45.100 0.132 0.000 0.958 331 G HN 0.535 nan 8.290 nan 0.000 0.479 332 V N 1.221 121.194 119.914 0.099 0.000 2.350 332 V HA 0.280 4.400 4.120 0.000 0.000 0.276 332 V C 0.031 176.174 176.094 0.081 0.000 1.028 332 V CA -0.689 61.664 62.300 0.088 0.000 0.860 332 V CB 1.049 32.917 31.823 0.074 0.000 0.990 332 V HN 0.627 nan 8.190 nan 0.000 0.453 333 L N 6.521 127.791 121.223 0.078 0.000 2.410 333 L HA 0.580 4.920 4.340 0.000 0.000 0.273 333 L C 0.421 177.332 176.870 0.068 0.000 1.144 333 L CA 1.182 56.064 54.840 0.070 0.000 0.863 333 L CB 0.588 42.678 42.059 0.053 0.000 1.140 333 L HN 0.979 nan 8.230 nan 0.000 0.463 334 S N 3.856 119.602 115.700 0.077 0.000 2.757 334 S HA 0.394 4.864 4.470 0.000 0.000 0.285 334 S C 0.613 175.295 174.600 0.136 0.000 1.196 334 S CA -0.703 57.552 58.200 0.091 0.000 0.856 334 S CB 0.614 63.860 63.200 0.077 0.000 1.212 334 S HN 0.570 nan 8.310 nan 0.000 0.516 335 M N 1.238 120.939 119.600 0.167 0.000 2.549 335 M HA 0.100 4.580 4.480 0.000 0.000 0.260 335 M C 0.325 176.780 176.300 0.259 0.000 1.076 335 M CA 1.077 56.556 55.300 0.298 0.000 1.090 335 M CB -0.344 32.369 32.600 0.188 0.000 1.418 335 M HN 0.599 nan 8.290 nan 0.000 0.486 336 D N 0.079 120.565 120.400 0.143 0.000 2.308 336 D HA 0.153 4.793 4.640 0.000 0.000 0.242 336 D C 0.403 176.743 176.300 0.065 0.000 1.059 336 D CA -0.012 54.048 54.000 0.100 0.000 0.830 336 D CB 1.508 42.352 40.800 0.074 0.000 1.161 336 D HN 0.094 nan 8.370 nan 0.000 0.494 337 S N 1.624 117.348 115.700 0.040 0.000 2.528 337 S HA -0.055 4.415 4.470 0.000 0.000 0.219 337 S C 1.671 176.282 174.600 0.017 0.000 0.985 337 S CA 0.126 58.333 58.200 0.012 0.000 0.914 337 S CB 0.186 63.369 63.200 -0.028 0.000 0.776 337 S HN 0.350 nan 8.310 nan 0.000 0.526 338 S N 3.292 119.007 115.700 0.025 0.000 2.365 338 S HA -0.204 4.266 4.470 0.000 0.000 0.225 338 S C 1.930 176.548 174.600 0.030 0.000 1.039 338 S CA 1.530 59.744 58.200 0.023 0.000 1.033 338 S CB -0.833 62.383 63.200 0.027 0.000 0.887 338 S HN 0.728 nan 8.310 nan 0.000 0.447 339 N N 1.318 120.042 118.700 0.040 0.000 2.036 339 N HA -0.134 4.606 4.740 0.000 0.000 0.195 339 N C 1.739 177.281 175.510 0.053 0.000 1.037 339 N CA 1.823 54.901 53.050 0.048 0.000 0.855 339 N CB -0.389 38.132 38.487 0.056 0.000 1.033 339 N HN 0.283 nan 8.380 nan 0.000 0.423 340 V N 1.370 121.317 119.914 0.056 0.000 2.358 340 V HA -0.190 3.930 4.120 0.000 0.000 0.246 340 V C 2.552 178.673 176.094 0.046 0.000 1.047 340 V CA 0.959 63.297 62.300 0.063 0.000 1.035 340 V CB -0.498 31.369 31.823 0.073 0.000 0.658 340 V HN 0.205 nan 8.190 nan 0.000 0.452 341 L N -0.268 120.969 121.223 0.024 0.000 2.043 341 L HA -0.208 4.132 4.340 0.000 0.000 0.212 341 L C 2.580 179.462 176.870 0.021 0.000 1.075 341 L CA 1.809 56.654 54.840 0.008 0.000 0.752 341 L CB -0.983 41.071 42.059 -0.010 0.000 0.891 341 L HN 0.304 nan 8.230 nan 0.000 0.432 342 Q N -0.674 119.144 119.800 0.029 0.000 2.135 342 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 342 Q C 2.381 178.410 176.000 0.047 0.000 0.981 342 Q CA 1.469 57.294 55.803 0.036 0.000 0.856 342 Q CB -0.360 28.400 28.738 0.037 0.000 0.902 342 Q HN 0.505 nan 8.270 nan 0.000 0.425 343 L N -0.014 121.241 121.223 0.053 0.000 2.046 343 L HA -0.209 4.131 4.340 0.000 0.000 0.208 343 L C 2.250 179.159 176.870 0.065 0.000 1.077 343 L CA 0.726 55.603 54.840 0.061 0.000 0.747 343 L CB -0.515 41.586 42.059 0.070 0.000 0.896 343 L HN 0.205 nan 8.230 nan 0.000 0.432 344 I N -0.714 119.893 120.570 0.062 0.000 2.202 344 I HA -0.195 3.975 4.170 0.000 0.000 0.242 344 I C 2.610 178.782 176.117 0.092 0.000 1.091 344 I CA 1.217 62.559 61.300 0.071 0.000 1.368 344 I CB -1.095 36.933 38.000 0.046 0.000 1.058 344 I HN 0.054 nan 8.210 nan 0.000 0.410 345 V N 1.428 121.382 119.914 0.066 0.000 2.332 345 V HA -0.274 3.846 4.120 0.000 0.000 0.248 345 V C 2.256 178.426 176.094 0.127 0.000 1.055 345 V CA 1.931 64.281 62.300 0.083 0.000 1.038 345 V CB -0.721 31.126 31.823 0.040 0.000 0.651 345 V HN 0.326 nan 8.190 nan 0.000 0.450 346 D N 0.487 120.941 120.400 0.090 0.000 2.097 346 D HA -0.142 4.498 4.640 0.000 0.000 0.195 346 D C 2.263 178.612 176.300 0.082 0.000 0.989 346 D CA 1.729 55.776 54.000 0.078 0.000 0.827 346 D CB -0.470 40.364 40.800 0.058 0.000 0.966 346 D HN 0.435 nan 8.370 nan 0.000 0.456 347 A N 0.270 123.141 122.820 0.085 0.000 1.883 347 A HA -0.256 4.064 4.320 0.000 0.000 0.217 347 A C 2.253 179.889 177.584 0.087 0.000 1.186 347 A CA 1.552 53.631 52.037 0.070 0.000 0.624 347 A CB -1.263 17.781 19.000 0.072 0.000 0.822 347 A HN 0.329 nan 8.150 nan 0.000 0.444 348 Y N 0.767 121.083 120.300 0.027 0.000 2.165 348 Y HA -0.126 4.425 4.550 0.000 0.000 0.286 348 Y C 2.494 178.432 175.900 0.064 0.000 1.155 348 Y CA 1.562 59.691 58.100 0.050 0.000 1.164 348 Y CB -0.696 37.797 38.460 0.056 0.000 0.978 348 Y HN 0.260 nan 8.280 nan 0.000 0.513 349 G N -0.367 108.536 108.800 0.171 0.000 2.479 349 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 349 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 349 G C 1.569 176.474 174.900 0.008 0.000 1.115 349 G CA 0.836 45.993 45.100 0.095 0.000 0.757 349 G HN 0.395 nan 8.290 nan 0.000 0.560 350 K N -0.378 120.007 120.400 -0.024 0.000 2.426 350 K HA 0.228 4.548 4.320 0.000 0.000 0.193 350 K C 0.459 176.986 176.600 -0.122 0.000 1.028 350 K CA -0.275 55.980 56.287 -0.054 0.000 1.047 350 K CB 0.304 32.780 32.500 -0.039 0.000 0.821 350 K HN 0.306 nan 8.250 nan 0.000 0.513 351 I N 2.746 123.191 120.570 -0.209 0.000 2.618 351 I HA -0.017 4.153 4.170 0.000 0.000 0.284 351 I C 0.399 176.300 176.117 -0.361 0.000 1.146 351 I CA 0.132 61.208 61.300 -0.373 0.000 1.425 351 I CB 0.291 37.920 38.000 -0.619 0.000 1.383 351 I HN -0.023 nan 8.210 nan 0.000 0.562 352 R N 4.236 124.518 120.500 -0.364 0.000 2.854 352 R HA 0.672 5.012 4.340 0.000 0.000 0.271 352 R C -0.735 175.387 176.300 -0.297 0.000 0.994 352 R CA -0.792 55.165 56.100 -0.238 0.000 0.945 352 R CB 2.174 32.407 30.300 -0.113 0.000 1.194 352 R HN 0.777 nan 8.270 nan 0.000 0.476 353 S N -0.323 115.314 115.700 -0.105 0.000 2.661 353 S HA 0.699 5.169 4.470 0.000 0.000 0.285 353 S C -0.782 173.861 174.600 0.072 0.000 1.138 353 S CA -0.998 57.191 58.200 -0.019 0.000 0.855 353 S CB 2.538 65.831 63.200 0.155 0.000 1.136 353 S HN 0.546 nan 8.310 nan 0.000 0.484 354 K N -0.385 120.076 120.400 0.101 0.000 2.281 354 K HA 0.806 5.126 4.320 0.000 0.000 0.242 354 K C -1.613 175.092 176.600 0.175 0.000 0.971 354 K CA -1.065 55.288 56.287 0.109 0.000 0.834 354 K CB 1.909 34.446 32.500 0.063 0.000 1.181 354 K HN 0.380 nan 8.250 nan 0.000 0.435 355 V N 1.643 121.639 119.914 0.137 0.000 2.349 355 V HA 0.248 4.368 4.120 0.000 0.000 0.284 355 V C -0.973 175.143 176.094 0.036 0.000 1.014 355 V CA -0.500 61.847 62.300 0.078 0.000 0.826 355 V CB 0.957 32.848 31.823 0.114 0.000 1.009 355 V HN 0.908 nan 8.190 nan 0.000 0.431 356 E N 5.434 125.601 120.200 -0.055 0.000 2.186 356 E HA 0.468 4.818 4.350 0.000 0.000 0.255 356 E C -1.024 175.440 176.600 -0.226 0.000 0.881 356 E CA -0.626 55.705 56.400 -0.115 0.000 0.752 356 E CB 1.186 30.852 29.700 -0.056 0.000 1.176 356 E HN 0.621 nan 8.360 nan 0.000 0.421 357 L N 4.783 125.768 121.223 -0.398 0.000 2.367 357 L HA 0.222 4.562 4.340 0.000 0.000 0.275 357 L C 0.374 177.057 176.870 -0.312 0.000 1.129 357 L CA 0.174 54.756 54.840 -0.431 0.000 0.839 357 L CB 0.458 42.112 42.059 -0.675 0.000 1.133 357 L HN 0.616 nan 8.230 nan 0.000 0.453 358 E N 2.477 122.570 120.200 -0.178 0.000 2.256 358 E HA 0.636 4.986 4.350 0.000 0.000 0.267 358 E C -1.465 175.127 176.600 -0.013 0.000 0.892 358 E CA -0.994 55.344 56.400 -0.103 0.000 0.775 358 E CB 2.309 31.975 29.700 -0.058 0.000 1.207 358 E HN 0.200 nan 8.360 nan 0.000 0.420 359 V N 2.352 122.285 119.914 0.033 0.000 2.398 359 V HA 0.439 4.559 4.120 0.000 0.000 0.286 359 V C -0.075 176.078 176.094 0.098 0.000 1.026 359 V CA -0.721 61.652 62.300 0.122 0.000 0.868 359 V CB 1.022 32.935 31.823 0.150 0.000 0.982 359 V HN 0.620 nan 8.190 nan 0.000 0.443 360 R N 2.872 123.452 120.500 0.133 0.000 2.514 360 R HA 0.463 4.803 4.340 0.000 0.000 0.301 360 R C -0.476 175.911 176.300 0.145 0.000 0.962 360 R CA -0.647 55.517 56.100 0.106 0.000 0.882 360 R CB 1.174 31.523 30.300 0.082 0.000 1.143 360 R HN 0.841 nan 8.270 nan 0.000 0.452 361 D N 1.275 121.737 120.400 0.104 0.000 2.870 361 D HA -0.187 4.453 4.640 0.000 0.000 0.228 361 D C -0.518 175.868 176.300 0.142 0.000 1.147 361 D CA 0.602 54.669 54.000 0.112 0.000 0.757 361 D CB -0.774 40.096 40.800 0.116 0.000 1.091 361 D HN 0.180 nan 8.370 nan 0.000 0.429 362 L N 1.197 122.463 121.223 0.071 0.000 2.418 362 L HA 0.297 4.637 4.340 0.000 0.000 0.274 362 L C -1.827 175.032 176.870 -0.019 0.000 1.135 362 L CA -0.748 54.060 54.840 -0.054 0.000 0.870 362 L CB 0.332 42.285 42.059 -0.176 0.000 1.154 362 L HN -0.241 nan 8.230 nan 0.000 0.462 363 P HA 0.016 nan 4.420 nan 0.000 0.268 363 P C 0.319 177.613 177.300 -0.010 0.000 1.208 363 P CA -0.107 63.012 63.100 0.032 0.000 0.777 363 P CB 0.612 32.370 31.700 0.097 0.000 0.875 364 E N 2.091 122.285 120.200 -0.009 0.000 2.114 364 E HA -0.284 4.066 4.350 0.000 0.000 0.199 364 E C 1.072 177.649 176.600 -0.038 0.000 1.008 364 E CA 2.033 58.418 56.400 -0.024 0.000 0.810 364 E CB -0.444 29.242 29.700 -0.024 0.000 0.739 364 E HN 0.465 nan 8.360 nan 0.000 0.456 365 E N -0.368 119.804 120.200 -0.047 0.000 2.347 365 E HA 0.115 4.465 4.350 0.000 0.000 0.196 365 E C 0.010 176.583 176.600 -0.044 0.000 1.008 365 E CA 0.287 56.643 56.400 -0.074 0.000 0.852 365 E CB 0.047 29.650 29.700 -0.161 0.000 0.783 365 E HN 0.282 nan 8.360 nan 0.000 0.505 366 L N 0.696 121.906 121.223 -0.023 0.000 2.334 366 L HA 0.425 4.765 4.340 0.000 0.000 0.275 366 L C -0.074 176.746 176.870 -0.084 0.000 1.036 366 L CA -0.824 53.996 54.840 -0.033 0.000 0.807 366 L CB 1.555 43.583 42.059 -0.052 0.000 1.231 366 L HN -0.041 nan 8.230 nan 0.000 0.438 367 S N 2.808 118.459 115.700 -0.083 0.000 2.541 367 S HA 0.769 5.239 4.470 0.000 0.000 0.280 367 S C -1.029 173.500 174.600 -0.118 0.000 1.112 367 S CA -0.909 57.238 58.200 -0.089 0.000 0.925 367 S CB 1.673 64.843 63.200 -0.051 0.000 1.067 367 S HN 0.445 nan 8.310 nan 0.000 0.479 368 L N 2.250 123.389 121.223 -0.140 0.000 2.333 368 L HA 0.839 5.179 4.340 0.000 0.000 0.269 368 L C -0.100 176.612 176.870 -0.264 0.000 1.010 368 L CA -0.793 53.886 54.840 -0.269 0.000 0.818 368 L CB 2.305 44.129 42.059 -0.391 0.000 1.306 368 L HN 0.991 nan 8.230 nan 0.000 0.430 369 S N 0.361 115.805 115.700 -0.427 0.000 2.541 369 S HA 0.785 5.255 4.470 0.000 0.000 0.280 369 S C -1.148 173.175 174.600 -0.462 0.000 1.112 369 S CA -0.685 57.357 58.200 -0.264 0.000 0.925 369 S CB 1.537 64.676 63.200 -0.102 0.000 1.067 369 S HN 0.292 nan 8.310 nan 0.000 0.479 370 F N 1.290 121.224 119.950 -0.027 0.000 2.532 370 F HA 0.599 5.126 4.527 0.000 0.000 0.321 370 F C 0.063 175.879 175.800 0.027 0.000 1.089 370 F CA -0.852 57.148 58.000 -0.001 0.000 0.926 370 F CB 1.864 40.878 39.000 0.024 0.000 1.168 370 F HN 0.496 nan 8.300 nan 0.000 0.459 371 N N 1.420 120.245 118.700 0.209 0.000 2.354 371 N HA 0.632 5.372 4.740 0.000 0.000 0.287 371 N C -1.029 174.575 175.510 0.156 0.000 1.016 371 N CA -0.621 52.512 53.050 0.137 0.000 0.871 371 N CB 2.017 40.532 38.487 0.046 0.000 1.299 371 N HN 0.711 nan 8.380 nan 0.000 0.482 372 A N 1.282 124.160 122.820 0.097 0.000 2.301 372 A HA 0.642 4.962 4.320 0.000 0.000 0.312 372 A C -0.235 177.234 177.584 -0.192 0.000 1.182 372 A CA -0.320 51.650 52.037 -0.112 0.000 0.826 372 A CB 0.332 19.314 19.000 -0.030 0.000 1.134 372 A HN 0.479 nan 8.150 nan 0.000 0.501 373 T N 2.667 117.019 114.554 -0.336 0.000 2.963 373 T HA 0.388 4.738 4.350 0.000 0.000 0.343 373 T C 0.015 174.556 174.700 -0.265 0.000 1.146 373 T CA -0.309 61.655 62.100 -0.226 0.000 1.016 373 T CB -0.169 68.602 68.868 -0.163 0.000 1.046 373 T HN 0.723 nan 8.240 nan 0.000 0.496 374 c N 1.865 120.352 118.600 -0.188 0.000 2.555 374 c HA 0.412 4.982 4.570 0.000 0.000 0.364 374 c C 2.451 176.488 174.090 -0.089 0.000 2.249 374 c CA -0.817 55.423 56.329 -0.149 0.000 1.843 374 c CB -0.338 42.112 42.510 -0.100 0.000 1.954 374 c HN 0.853 nan 8.230 nan 0.000 0.458 375 L N 2.102 123.292 121.223 -0.055 0.000 2.187 375 L HA -0.147 4.193 4.340 0.000 0.000 0.213 375 L C 2.222 179.075 176.870 -0.029 0.000 1.100 375 L CA 1.588 56.408 54.840 -0.032 0.000 0.765 375 L CB -0.818 41.232 42.059 -0.014 0.000 0.904 375 L HN 0.788 nan 8.230 nan 0.000 0.437 376 N N -0.466 118.214 118.700 -0.032 0.000 2.520 376 N HA -0.214 4.526 4.740 0.000 0.000 0.185 376 N C 0.278 175.771 175.510 -0.029 0.000 1.068 376 N CA 0.672 53.706 53.050 -0.026 0.000 0.911 376 N CB -0.681 37.792 38.487 -0.024 0.000 0.961 376 N HN 0.241 nan 8.380 nan 0.000 0.446 377 N N -0.129 118.547 118.700 -0.040 0.000 2.747 377 N HA -0.173 4.567 4.740 0.000 0.000 0.249 377 N C -1.313 174.174 175.510 -0.038 0.000 1.107 377 N CA 0.835 53.860 53.050 -0.041 0.000 0.707 377 N CB -1.754 36.716 38.487 -0.029 0.000 1.054 377 N HN 0.672 nan 8.380 nan 0.000 0.555 378 E N -0.371 119.804 120.200 -0.042 0.000 2.234 378 E HA 0.411 4.761 4.350 0.000 0.000 0.266 378 E C -0.362 176.213 176.600 -0.042 0.000 0.877 378 E CA -0.822 55.558 56.400 -0.034 0.000 0.758 378 E CB 2.181 31.866 29.700 -0.025 0.000 1.170 378 E HN -0.071 nan 8.360 nan 0.000 0.415 379 V N 5.177 125.070 119.914 -0.035 0.000 2.403 379 V HA 0.063 4.183 4.120 0.000 0.000 0.265 379 V C 0.122 176.204 176.094 -0.019 0.000 1.034 379 V CA 0.314 62.594 62.300 -0.034 0.000 1.036 379 V CB -0.502 31.306 31.823 -0.024 0.000 1.032 379 V HN 0.556 nan 8.190 nan 0.000 0.478 380 I N 9.287 129.846 120.570 -0.018 0.000 2.291 380 I HA 0.282 4.452 4.170 0.000 0.000 0.292 380 I C -1.899 174.232 176.117 0.022 0.000 1.064 380 I CA -1.742 59.558 61.300 0.000 0.000 1.269 380 I CB 1.212 39.212 38.000 -0.000 0.000 1.418 380 I HN 0.418 nan 8.210 nan 0.000 0.485 381 P HA 0.169 nan 4.420 nan 0.000 0.278 381 P C 0.808 178.141 177.300 0.055 0.000 1.238 381 P CA 0.249 63.372 63.100 0.039 0.000 0.794 381 P CB 1.416 33.129 31.700 0.023 0.000 0.955 382 G N 0.634 109.485 108.800 0.085 0.000 2.253 382 G HA2 -0.257 3.703 3.960 0.000 0.000 0.251 382 G HA3 -0.257 3.703 3.960 0.000 0.000 0.251 382 G C -0.231 174.735 174.900 0.110 0.000 0.998 382 G CA 0.115 45.273 45.100 0.098 0.000 0.621 382 G HN 0.593 nan 8.290 nan 0.000 0.524 383 L N 1.220 122.507 121.223 0.107 0.000 2.312 383 L HA 0.709 5.049 4.340 0.000 0.000 0.281 383 L C 1.053 178.011 176.870 0.147 0.000 1.070 383 L CA 0.237 55.131 54.840 0.090 0.000 0.805 383 L CB 1.172 43.275 42.059 0.073 0.000 1.174 383 L HN 0.325 nan 8.230 nan 0.000 0.434 384 K N 1.519 121.929 120.400 0.016 0.000 2.792 384 K HA 0.419 4.739 4.320 0.000 0.000 0.207 384 K C -0.818 175.733 176.600 -0.081 0.000 1.103 384 K CA -0.280 55.925 56.287 -0.138 0.000 1.048 384 K CB 0.314 32.323 32.500 -0.819 0.000 0.777 384 K HN 0.471 nan 8.250 nan 0.000 0.468 385 S N -0.454 115.348 115.700 0.170 0.000 2.533 385 S HA 0.570 5.040 4.470 0.000 0.000 0.271 385 S C -0.725 173.987 174.600 0.186 0.000 1.143 385 S CA -0.786 57.511 58.200 0.163 0.000 0.891 385 S CB 1.221 64.432 63.200 0.018 0.000 1.105 385 S HN 0.252 nan 8.310 nan 0.000 0.468 386 c N 3.348 122.061 118.600 0.188 0.000 2.561 386 c HA 0.800 5.370 4.570 0.000 0.000 0.319 386 c C 0.055 174.186 174.090 0.068 0.000 1.198 386 c CA -0.666 55.712 56.329 0.082 0.000 1.665 386 c CB 1.012 43.538 42.510 0.026 0.000 2.258 386 c HN 0.954 nan 8.230 nan 0.000 0.493 387 M N 1.003 120.625 119.600 0.036 0.000 2.796 387 M HA 0.583 5.063 4.480 0.000 0.000 0.303 387 M C 0.923 177.236 176.300 0.021 0.000 1.240 387 M CA -0.001 55.316 55.300 0.029 0.000 0.831 387 M CB 1.577 34.184 32.600 0.013 0.000 1.750 387 M HN 0.982 nan 8.290 nan 0.000 0.484 388 G N 1.049 109.857 108.800 0.014 0.000 2.147 388 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 388 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 388 G C -0.694 174.223 174.900 0.029 0.000 1.005 388 G CA -0.305 44.799 45.100 0.007 0.000 0.713 388 G HN 0.406 nan 8.290 nan 0.000 0.515 389 L N -0.236 121.023 121.223 0.060 0.000 2.436 389 L HA 0.653 4.993 4.340 0.000 0.000 0.265 389 L C 0.830 177.784 176.870 0.141 0.000 1.168 389 L CA 0.277 55.176 54.840 0.099 0.000 0.815 389 L CB 0.821 42.965 42.059 0.141 0.000 1.109 389 L HN 0.270 nan 8.230 nan 0.000 0.462 390 K N 1.382 121.867 120.400 0.141 0.000 2.346 390 K HA 0.564 4.884 4.320 0.000 0.000 0.238 390 K C -0.975 175.688 176.600 0.103 0.000 1.039 390 K CA -1.067 55.328 56.287 0.180 0.000 0.861 390 K CB 1.268 33.831 32.500 0.105 0.000 1.278 390 K HN 0.189 nan 8.250 nan 0.000 0.460 391 I N 2.210 122.771 120.570 -0.015 0.000 2.742 391 I HA -0.039 4.131 4.170 0.000 0.000 0.287 391 I C 1.342 177.445 176.117 -0.023 0.000 1.186 391 I CA 1.409 62.634 61.300 -0.125 0.000 1.417 391 I CB -0.656 37.232 38.000 -0.186 0.000 1.377 391 I HN 1.073 nan 8.210 nan 0.000 0.556 392 G N 5.446 114.242 108.800 -0.007 0.000 2.259 392 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 392 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 392 G C 0.114 175.033 174.900 0.032 0.000 1.001 392 G CA -0.416 44.693 45.100 0.014 0.000 0.627 392 G HN 0.503 nan 8.290 nan 0.000 0.501 393 D N 1.637 122.064 120.400 0.044 0.000 2.399 393 D HA 0.545 5.185 4.640 0.000 0.000 0.241 393 D C 0.379 176.713 176.300 0.057 0.000 1.133 393 D CA 0.947 54.975 54.000 0.047 0.000 0.890 393 D CB 1.112 41.945 40.800 0.056 0.000 1.201 393 D HN 0.183 nan 8.370 nan 0.000 0.432 394 T N 0.423 114.999 114.554 0.036 0.000 2.861 394 T HA 0.568 4.918 4.350 0.000 0.000 0.287 394 T C -0.128 174.569 174.700 -0.004 0.000 1.003 394 T CA -0.820 61.299 62.100 0.033 0.000 0.977 394 T CB 1.449 70.333 68.868 0.027 0.000 0.996 394 T HN 0.221 nan 8.240 nan 0.000 0.448 395 V N -0.376 119.527 119.914 -0.019 0.000 3.046 395 V HA 0.986 5.106 4.120 0.000 0.000 0.316 395 V C -0.349 175.641 176.094 -0.172 0.000 1.104 395 V CA -0.836 61.384 62.300 -0.134 0.000 1.006 395 V CB 2.071 33.776 31.823 -0.197 0.000 1.058 395 V HN 0.807 nan 8.190 nan 0.000 0.440 396 S N 0.615 116.100 115.700 -0.359 0.000 2.541 396 S HA 0.875 5.345 4.470 0.000 0.000 0.280 396 S C -1.482 172.823 174.600 -0.492 0.000 1.112 396 S CA -0.390 57.663 58.200 -0.245 0.000 0.925 396 S CB 1.080 64.211 63.200 -0.114 0.000 1.067 396 S HN 0.606 nan 8.310 nan 0.000 0.479 397 F N 1.509 121.469 119.950 0.018 0.000 2.551 397 F HA 0.573 5.100 4.527 0.000 0.000 0.316 397 F C 0.450 176.248 175.800 -0.004 0.000 1.089 397 F CA -0.759 57.261 58.000 0.033 0.000 0.915 397 F CB 2.189 41.240 39.000 0.085 0.000 1.186 397 F HN 0.438 nan 8.300 nan 0.000 0.456 398 S N 3.061 118.841 115.700 0.133 0.000 2.474 398 S HA 0.743 5.213 4.470 0.000 0.000 0.321 398 S C -0.895 173.610 174.600 -0.159 0.000 1.080 398 S CA -0.396 57.783 58.200 -0.034 0.000 1.106 398 S CB -0.009 63.165 63.200 -0.043 0.000 0.984 398 S HN 0.418 nan 8.310 nan 0.000 0.464 399 I N 3.851 124.140 120.570 -0.469 0.000 2.412 399 I HA 0.497 4.667 4.170 0.000 0.000 0.296 399 I C 0.173 175.787 176.117 -0.838 0.000 0.987 399 I CA -0.287 60.546 61.300 -0.777 0.000 1.180 399 I CB 1.780 39.192 38.000 -0.979 0.000 1.340 399 I HN 0.580 nan 8.210 nan 0.000 0.455 400 E N 4.516 124.384 120.200 -0.552 0.000 2.191 400 E HA 0.749 5.099 4.350 0.000 0.000 0.263 400 E C -1.382 175.106 176.600 -0.187 0.000 0.881 400 E CA -0.877 55.344 56.400 -0.297 0.000 0.757 400 E CB 1.461 31.051 29.700 -0.184 0.000 1.147 400 E HN 0.755 nan 8.360 nan 0.000 0.414 401 A N 4.925 127.750 122.820 0.008 0.000 2.292 401 A HA 0.456 4.776 4.320 0.000 0.000 0.319 401 A C -0.622 176.991 177.584 0.049 0.000 1.206 401 A CA -0.588 51.484 52.037 0.059 0.000 0.835 401 A CB 0.862 20.009 19.000 0.245 0.000 1.164 401 A HN 0.566 nan 8.150 nan 0.000 0.505 402 K N 2.520 122.928 120.400 0.013 0.000 2.345 402 K HA 0.555 4.875 4.320 0.000 0.000 0.255 402 K C -1.333 175.292 176.600 0.040 0.000 0.934 402 K CA -0.481 55.822 56.287 0.026 0.000 0.801 402 K CB 1.941 34.440 32.500 -0.001 0.000 1.137 402 K HN 0.535 nan 8.250 nan 0.000 0.424 403 V N 4.252 124.211 119.914 0.074 0.000 2.644 403 V HA 0.368 4.488 4.120 0.000 0.000 0.295 403 V C -0.375 175.713 176.094 -0.010 0.000 1.053 403 V CA -0.623 61.715 62.300 0.063 0.000 0.987 403 V CB 1.343 33.261 31.823 0.157 0.000 1.006 403 V HN 0.807 nan 8.190 nan 0.000 0.472 404 R N 4.803 125.269 120.500 -0.058 0.000 2.230 404 R HA 0.535 4.875 4.340 0.000 0.000 0.337 404 R C 0.672 176.913 176.300 -0.098 0.000 1.063 404 R CA 0.807 56.867 56.100 -0.065 0.000 0.935 404 R CB 0.020 30.282 30.300 -0.063 0.000 1.121 404 R HN 1.284 nan 8.270 nan 0.000 0.486 405 G N 2.633 111.389 108.800 -0.073 0.000 2.550 405 G HA2 -0.352 3.608 3.960 0.000 0.000 0.277 405 G HA3 -0.352 3.608 3.960 0.000 0.000 0.277 405 G C -0.749 174.079 174.900 -0.121 0.000 1.190 405 G CA 0.093 45.145 45.100 -0.080 0.000 0.971 405 G HN 0.752 nan 8.290 nan 0.000 0.559 406 c N 3.245 121.760 118.600 -0.141 0.000 2.386 406 c HA 0.735 5.305 4.570 0.000 0.000 0.318 406 c C -2.103 171.849 174.090 -0.231 0.000 1.128 406 c CA -1.159 55.065 56.329 -0.176 0.000 1.438 406 c CB 0.154 42.610 42.510 -0.089 0.000 1.987 406 c HN 0.720 nan 8.230 nan 0.000 0.426 407 P HA 0.269 nan 4.420 nan 0.000 0.275 407 P C 0.430 177.620 177.300 -0.183 0.000 1.228 407 P CA 0.030 62.926 63.100 -0.339 0.000 0.786 407 P CB 0.650 32.012 31.700 -0.563 0.000 0.927 408 Q N 0.641 120.380 119.800 -0.102 0.000 2.369 408 Q HA -0.129 4.211 4.340 0.000 0.000 0.206 408 Q C 1.438 177.436 176.000 -0.003 0.000 0.963 408 Q CA 0.869 56.647 55.803 -0.043 0.000 0.894 408 Q CB 0.120 28.838 28.738 -0.034 0.000 0.965 408 Q HN 0.539 nan 8.270 nan 0.000 0.475 409 E N 0.696 120.898 120.200 0.004 0.000 2.051 409 E HA -0.189 4.161 4.350 0.000 0.000 0.192 409 E C 0.811 177.495 176.600 0.140 0.000 0.991 409 E CA 0.793 57.233 56.400 0.068 0.000 0.799 409 E CB 0.167 29.919 29.700 0.087 0.000 0.748 409 E HN 0.150 nan 8.360 nan 0.000 0.449 410 K N -0.787 119.773 120.400 0.265 0.000 3.495 410 K HA -0.190 4.130 4.320 0.000 0.000 0.288 410 K C -0.060 176.692 176.600 0.253 0.000 0.908 410 K CA 1.507 58.003 56.287 0.349 0.000 1.231 410 K CB -1.085 31.503 32.500 0.148 0.000 1.399 410 K HN 0.310 nan 8.250 nan 0.000 0.465 411 E N 0.710 121.011 120.200 0.169 0.000 2.343 411 E HA 0.348 4.698 4.350 0.000 0.000 0.260 411 E C -0.724 175.916 176.600 0.067 0.000 0.908 411 E CA -0.381 56.038 56.400 0.032 0.000 0.814 411 E CB 1.915 31.614 29.700 -0.001 0.000 1.302 411 E HN 0.069 nan 8.360 nan 0.000 0.408 412 K N 0.767 121.191 120.400 0.040 0.000 2.409 412 K HA 0.688 5.008 4.320 0.000 0.000 0.252 412 K C -0.745 175.876 176.600 0.035 0.000 1.036 412 K CA -0.937 55.408 56.287 0.097 0.000 0.871 412 K CB 2.142 34.786 32.500 0.240 0.000 1.374 412 K HN 0.515 nan 8.250 nan 0.000 0.459 413 S N 0.079 115.831 115.700 0.086 0.000 2.537 413 S HA 0.713 5.183 4.470 0.000 0.000 0.271 413 S C -1.068 173.625 174.600 0.155 0.000 1.148 413 S CA -1.047 57.171 58.200 0.031 0.000 0.868 413 S CB 0.738 63.900 63.200 -0.062 0.000 1.115 413 S HN 0.604 nan 8.310 nan 0.000 0.461 414 F N -1.150 118.792 119.950 -0.014 0.000 2.692 414 F HA 0.938 5.465 4.527 0.000 0.000 0.320 414 F C -0.822 174.981 175.800 0.004 0.000 1.123 414 F CA -0.909 57.096 58.000 0.009 0.000 0.961 414 F CB 1.277 40.297 39.000 0.033 0.000 1.383 414 F HN 0.545 nan 8.300 nan 0.000 0.483 415 T N 2.004 116.668 114.554 0.184 0.000 2.861 415 T HA 0.619 4.969 4.350 0.000 0.000 0.287 415 T C -0.839 173.980 174.700 0.197 0.000 1.003 415 T CA -0.430 61.708 62.100 0.063 0.000 0.977 415 T CB 1.452 70.349 68.868 0.048 0.000 0.996 415 T HN 0.532 nan 8.240 nan 0.000 0.448 416 I N 3.186 123.834 120.570 0.129 0.000 2.355 416 I HA 0.491 4.661 4.170 0.000 0.000 0.288 416 I C -0.072 176.071 176.117 0.043 0.000 0.999 416 I CA -0.638 60.754 61.300 0.154 0.000 1.163 416 I CB 1.385 39.531 38.000 0.244 0.000 1.316 416 I HN 0.274 nan 8.210 nan 0.000 0.454 417 K N 8.470 128.872 120.400 0.003 0.000 2.507 417 K HA 0.535 4.855 4.320 0.000 0.000 0.251 417 K C -2.835 173.709 176.600 -0.095 0.000 0.943 417 K CA -1.730 54.540 56.287 -0.027 0.000 0.794 417 K CB 2.559 35.069 32.500 0.018 0.000 1.188 417 K HN 0.107 nan 8.250 nan 0.000 0.428 418 P HA 0.022 nan 4.420 nan 0.000 0.271 418 P C -0.577 176.712 177.300 -0.019 0.000 1.216 418 P CA -0.522 62.421 63.100 -0.262 0.000 0.776 418 P CB 0.750 31.992 31.700 -0.763 0.000 0.881 419 V N 3.309 123.231 119.914 0.013 0.000 2.540 419 V HA 0.230 4.350 4.120 0.000 0.000 0.297 419 V C 1.709 177.954 176.094 0.251 0.000 1.024 419 V CA 1.781 64.139 62.300 0.097 0.000 1.105 419 V CB -0.613 31.238 31.823 0.047 0.000 0.938 419 V HN 1.041 nan 8.190 nan 0.000 0.482 420 G N 4.110 113.035 108.800 0.209 0.000 2.159 420 G HA2 -0.251 3.709 3.960 0.000 0.000 0.256 420 G HA3 -0.251 3.709 3.960 0.000 0.000 0.256 420 G C -0.255 174.747 174.900 0.171 0.000 0.977 420 G CA -0.160 45.045 45.100 0.175 0.000 0.652 420 G HN 0.489 nan 8.290 nan 0.000 0.531 421 F N 0.184 120.148 119.950 0.023 0.000 2.458 421 F HA 0.587 5.114 4.527 0.000 0.000 0.330 421 F C 1.519 177.330 175.800 0.019 0.000 1.082 421 F CA -1.018 56.997 58.000 0.025 0.000 0.995 421 F CB 1.504 40.520 39.000 0.026 0.000 1.170 421 F HN -0.140 nan 8.300 nan 0.000 0.478 422 K N 0.215 120.707 120.400 0.153 0.000 2.103 422 K HA -0.060 4.260 4.320 0.000 0.000 0.204 422 K C -0.282 176.392 176.600 0.124 0.000 1.052 422 K CA 0.920 57.270 56.287 0.104 0.000 0.945 422 K CB -0.172 32.362 32.500 0.056 0.000 0.722 422 K HN 0.639 nan 8.250 nan 0.000 0.443 423 D N 0.841 121.349 120.400 0.181 0.000 2.382 423 D HA 0.084 4.724 4.640 0.000 0.000 0.240 423 D C -0.010 176.344 176.300 0.091 0.000 1.146 423 D CA 0.286 54.367 54.000 0.136 0.000 0.897 423 D CB 0.959 41.864 40.800 0.175 0.000 1.197 423 D HN 0.097 nan 8.370 nan 0.000 0.432 424 S N 0.301 116.029 115.700 0.046 0.000 2.588 424 S HA 0.538 5.008 4.470 0.000 0.000 0.269 424 S C -1.717 172.882 174.600 -0.001 0.000 1.157 424 S CA -1.143 57.068 58.200 0.017 0.000 0.824 424 S CB 0.949 64.159 63.200 0.018 0.000 1.126 424 S HN 0.345 nan 8.310 nan 0.000 0.464 425 L N 1.765 122.981 121.223 -0.011 0.000 2.280 425 L HA 0.650 4.990 4.340 0.000 0.000 0.287 425 L C -1.134 175.667 176.870 -0.116 0.000 1.023 425 L CA -0.750 54.064 54.840 -0.042 0.000 0.819 425 L CB 0.513 42.574 42.059 0.004 0.000 1.212 425 L HN 0.759 nan 8.230 nan 0.000 0.420 426 I N 6.067 126.544 120.570 -0.154 0.000 2.325 426 I HA 0.256 4.426 4.170 0.000 0.000 0.291 426 I C -0.487 175.406 176.117 -0.373 0.000 1.019 426 I CA -0.646 60.514 61.300 -0.234 0.000 1.302 426 I CB 1.290 39.194 38.000 -0.160 0.000 1.401 426 I HN 0.275 nan 8.210 nan 0.000 0.485 427 V N 7.035 126.559 119.914 -0.650 0.000 2.328 427 V HA 0.200 4.320 4.120 0.000 0.000 0.278 427 V C 0.078 175.809 176.094 -0.606 0.000 1.021 427 V CA -0.630 61.190 62.300 -0.800 0.000 0.838 427 V CB 1.046 32.040 31.823 -1.382 0.000 0.999 427 V HN 0.698 nan 8.190 nan 0.000 0.447 428 Q N 3.497 123.068 119.800 -0.382 0.000 2.294 428 Q HA 0.490 4.830 4.340 0.000 0.000 0.257 428 Q C -0.825 175.021 176.000 -0.258 0.000 0.955 428 Q CA -0.358 55.288 55.803 -0.261 0.000 0.936 428 Q CB 2.014 30.633 28.738 -0.198 0.000 1.188 428 Q HN 0.602 nan 8.270 nan 0.000 0.420 429 V N 2.944 122.717 119.914 -0.235 0.000 2.370 429 V HA 0.341 4.461 4.120 0.000 0.000 0.283 429 V C -0.037 175.732 176.094 -0.541 0.000 1.023 429 V CA -0.602 61.480 62.300 -0.362 0.000 0.857 429 V CB 1.655 33.283 31.823 -0.326 0.000 0.985 429 V HN 0.742 nan 8.190 nan 0.000 0.443 430 T N 5.406 119.646 114.554 -0.524 0.000 2.823 430 T HA 0.666 5.016 4.350 0.000 0.000 0.279 430 T C -0.641 173.720 174.700 -0.565 0.000 0.998 430 T CA -0.109 61.718 62.100 -0.454 0.000 0.994 430 T CB 0.850 69.590 68.868 -0.213 0.000 0.960 430 T HN 0.323 nan 8.240 nan 0.000 0.448 431 F N 1.795 121.736 119.950 -0.016 0.000 2.411 431 F HA 0.379 4.906 4.527 0.000 0.000 0.352 431 F C 0.550 176.332 175.800 -0.028 0.000 1.123 431 F CA -1.015 56.974 58.000 -0.019 0.000 1.044 431 F CB 1.142 40.133 39.000 -0.015 0.000 1.135 431 F HN 0.410 nan 8.300 nan 0.000 0.461 432 D N 2.826 123.297 120.400 0.119 0.000 2.479 432 D HA 0.301 4.941 4.640 0.000 0.000 0.247 432 D C -0.009 176.308 176.300 0.027 0.000 1.119 432 D CA -0.190 53.834 54.000 0.040 0.000 0.922 432 D CB 0.464 41.261 40.800 -0.004 0.000 1.014 432 D HN 0.553 nan 8.370 nan 0.000 0.510 433 c N 1.641 120.256 118.600 0.025 0.000 2.791 433 c HA 0.227 4.797 4.570 0.000 0.000 0.288 433 c C 0.521 174.590 174.090 -0.036 0.000 1.271 433 c CA -0.373 55.953 56.329 -0.005 0.000 1.726 433 c CB -0.357 42.150 42.510 -0.005 0.000 2.145 433 c HN 0.477 nan 8.230 nan 0.000 0.572 434 D N 0.317 120.696 120.400 -0.035 0.000 2.283 434 D HA 0.310 4.950 4.640 0.000 0.000 0.248 434 D C -0.184 176.079 176.300 -0.061 0.000 1.072 434 D CA 0.014 53.979 54.000 -0.058 0.000 0.929 434 D CB 0.877 41.648 40.800 -0.048 0.000 1.182 434 D HN 0.252 nan 8.370 nan 0.000 0.433 435 c N 0.704 119.251 118.600 -0.088 0.000 2.443 435 c HA 0.494 5.064 4.570 0.000 0.000 0.369 435 c C 2.014 176.073 174.090 -0.052 0.000 1.241 435 c CA -0.521 55.764 56.329 -0.072 0.000 2.413 435 c CB 0.770 43.210 42.510 -0.117 0.000 2.451 435 c HN 0.779 nan 8.230 nan 0.000 0.595 436 A N 0.714 123.519 122.820 -0.025 0.000 1.933 436 A HA -0.161 4.159 4.320 0.000 0.000 0.218 436 A C 2.020 179.590 177.584 -0.023 0.000 1.175 436 A CA 2.183 54.211 52.037 -0.016 0.000 0.628 436 A CB -1.044 17.957 19.000 0.002 0.000 0.814 436 A HN 1.139 nan 8.150 nan 0.000 0.444 437 c N -1.099 117.487 118.600 -0.024 0.000 2.449 437 c HA -0.022 4.548 4.570 0.000 0.000 0.283 437 c C 2.343 176.393 174.090 -0.067 0.000 1.453 437 c CA 0.692 57.001 56.329 -0.033 0.000 1.779 437 c CB -1.865 40.637 42.510 -0.013 0.000 1.779 437 c HN 0.639 nan 8.230 nan 0.000 0.546 438 Q N 1.633 121.384 119.800 -0.082 0.000 2.170 438 Q HA -0.072 4.268 4.340 0.000 0.000 0.203 438 Q C 2.676 178.643 176.000 -0.056 0.000 0.976 438 Q CA 1.705 57.456 55.803 -0.086 0.000 0.858 438 Q CB -0.325 28.358 28.738 -0.092 0.000 0.907 438 Q HN 0.847 nan 8.270 nan 0.000 0.433 439 A N 0.939 123.735 122.820 -0.040 0.000 1.948 439 A HA -0.220 4.100 4.320 0.000 0.000 0.220 439 A C 1.217 178.790 177.584 -0.019 0.000 1.177 439 A CA 1.416 53.438 52.037 -0.025 0.000 0.636 439 A CB -0.182 18.808 19.000 -0.018 0.000 0.815 439 A HN 0.274 nan 8.150 nan 0.000 0.449 440 Q N -0.777 119.011 119.800 -0.021 0.000 2.640 440 Q HA 0.626 4.966 4.340 0.000 0.000 0.389 440 Q C 0.839 176.830 176.000 -0.015 0.000 1.012 440 Q CA 0.450 56.247 55.803 -0.010 0.000 1.060 440 Q CB 0.374 29.111 28.738 -0.001 0.000 1.332 440 Q HN 0.491 nan 8.270 nan 0.000 0.418 441 A N 0.892 123.700 122.820 -0.019 0.000 2.168 441 A HA -0.079 4.241 4.320 0.000 0.000 0.215 441 A C 0.143 177.743 177.584 0.027 0.000 1.152 441 A CA 0.144 52.165 52.037 -0.026 0.000 0.716 441 A CB -0.141 18.840 19.000 -0.031 0.000 0.794 441 A HN 0.594 nan 8.150 nan 0.000 0.465 442 E N -1.623 118.605 120.200 0.047 0.000 2.560 442 E HA -0.179 4.171 4.350 0.000 0.000 0.158 442 E C -1.887 174.767 176.600 0.089 0.000 1.709 442 E CA 0.131 56.580 56.400 0.082 0.000 0.653 442 E CB -1.230 28.555 29.700 0.141 0.000 1.090 442 E HN 0.372 nan 8.360 nan 0.000 0.355 443 P HA -0.228 nan 4.420 nan 0.000 0.219 443 P C 0.241 177.583 177.300 0.070 0.000 1.158 443 P CA 1.479 64.611 63.100 0.054 0.000 0.895 443 P CB 0.134 31.857 31.700 0.038 0.000 0.792 444 N N -0.993 117.753 118.700 0.076 0.000 2.475 444 N HA 0.023 4.763 4.740 0.000 0.000 0.267 444 N C 1.333 176.915 175.510 0.120 0.000 1.169 444 N CA 0.317 53.417 53.050 0.085 0.000 0.947 444 N CB 0.198 38.735 38.487 0.082 0.000 1.061 444 N HN 0.115 nan 8.380 nan 0.000 0.466 445 S N 2.590 118.354 115.700 0.107 0.000 2.348 445 S HA -0.262 4.208 4.470 0.000 0.000 0.221 445 S C 1.119 175.802 174.600 0.139 0.000 1.033 445 S CA 1.773 60.048 58.200 0.126 0.000 1.010 445 S CB -0.482 62.766 63.200 0.081 0.000 0.891 445 S HN 0.893 nan 8.310 nan 0.000 0.442 446 H N 0.760 119.815 119.070 -0.025 0.000 4.905 446 H HA -0.269 4.287 4.556 0.000 0.000 0.065 446 H C 1.683 176.945 175.328 -0.109 0.000 0.584 446 H CA 2.248 58.254 56.048 -0.072 0.000 0.984 446 H CB -1.304 28.398 29.762 -0.100 0.000 0.446 446 H HN 0.428 nan 8.280 nan 0.000 0.786 447 R N -0.520 119.964 120.500 -0.026 0.000 2.140 447 R HA 0.168 4.508 4.340 0.000 0.000 0.213 447 R C 2.362 178.633 176.300 -0.048 0.000 1.059 447 R CA 1.030 57.073 56.100 -0.095 0.000 1.000 447 R CB 0.089 30.237 30.300 -0.254 0.000 0.910 447 R HN 0.425 nan 8.270 nan 0.000 0.455 448 c N 0.653 119.252 118.600 -0.001 0.000 2.541 448 c HA 0.065 4.635 4.570 0.000 0.000 0.282 448 c C 0.639 174.730 174.090 0.001 0.000 1.263 448 c CA -0.063 56.281 56.329 0.024 0.000 1.709 448 c CB -0.751 41.796 42.510 0.061 0.000 2.097 448 c HN 0.562 nan 8.230 nan 0.000 0.480 449 N N 1.465 120.162 118.700 -0.004 0.000 2.725 449 N HA -0.170 4.570 4.740 0.000 0.000 0.249 449 N C -0.730 174.775 175.510 -0.008 0.000 1.103 449 N CA 1.091 54.130 53.050 -0.018 0.000 0.707 449 N CB -1.932 36.526 38.487 -0.048 0.000 1.043 449 N HN 0.726 nan 8.380 nan 0.000 0.553 450 N N -0.517 118.185 118.700 0.004 0.000 2.588 450 N HA 0.392 5.132 4.740 0.000 0.000 0.298 450 N C 0.544 176.061 175.510 0.011 0.000 1.718 450 N CA 0.387 53.441 53.050 0.006 0.000 0.888 450 N CB 0.889 39.381 38.487 0.009 0.000 1.389 450 N HN 0.349 nan 8.380 nan 0.000 0.491 451 G N 0.402 109.209 108.800 0.012 0.000 2.246 451 G HA2 -0.318 3.642 3.960 0.000 0.000 0.273 451 G HA3 -0.318 3.642 3.960 0.000 0.000 0.273 451 G C 0.538 175.450 174.900 0.021 0.000 1.055 451 G CA 0.397 45.505 45.100 0.014 0.000 0.851 451 G HN 0.369 nan 8.290 nan 0.000 0.500 452 N N 0.390 119.107 118.700 0.028 0.000 2.513 452 N HA 0.426 5.166 4.740 0.000 0.000 0.196 452 N C 1.321 176.856 175.510 0.042 0.000 1.041 452 N CA 1.683 54.756 53.050 0.037 0.000 0.916 452 N CB -0.227 38.289 38.487 0.049 0.000 1.172 452 N HN 1.751 nan 8.380 nan 0.000 0.444 453 G N 1.274 110.105 108.800 0.051 0.000 2.879 453 G HA2 0.165 4.125 3.960 0.000 0.000 0.686 453 G HA3 0.165 4.125 3.960 0.000 0.000 0.686 453 G C -0.193 174.754 174.900 0.079 0.000 1.115 453 G CA 0.223 45.357 45.100 0.057 0.000 0.770 453 G HN 1.071 nan 8.290 nan 0.000 0.601 454 T N -1.778 112.836 114.554 0.099 0.000 0.541 454 T HA 0.261 4.611 4.350 0.000 0.000 0.774 454 T C -0.482 174.349 174.700 0.219 0.000 0.992 454 T CA 1.058 63.233 62.100 0.126 0.000 4.077 454 T CB -0.664 68.245 68.868 0.069 0.000 2.303 454 T HN 2.382 nan 8.240 nan 0.000 0.398 455 F N 2.233 122.203 119.950 0.034 0.000 2.991 455 F HA 0.564 5.091 4.527 0.000 0.000 0.355 455 F C -0.854 174.968 175.800 0.036 0.000 1.262 455 F CA -0.041 57.985 58.000 0.043 0.000 1.127 455 F CB 1.301 40.334 39.000 0.055 0.000 1.447 455 F HN 1.056 nan 8.300 nan 0.000 0.584 456 E N 3.683 123.573 120.200 -0.518 0.000 2.314 456 E HA 0.503 4.853 4.350 0.000 0.000 0.272 456 E C -0.300 176.047 176.600 -0.421 0.000 0.884 456 E CA -1.040 55.096 56.400 -0.439 0.000 0.753 456 E CB 1.482 31.058 29.700 -0.207 0.000 1.213 456 E HN 0.809 nan 8.360 nan 0.000 0.432 457 c N 2.584 121.004 118.600 -0.300 0.000 4.356 457 c HA -0.070 4.500 4.570 0.000 0.000 0.296 457 c C 1.278 175.393 174.090 0.042 0.000 1.424 457 c CA 0.705 57.015 56.329 -0.032 0.000 2.000 457 c CB -2.483 40.078 42.510 0.085 0.000 1.262 457 c HN 1.537 nan 8.230 nan 0.000 0.789 458 G N -1.656 106.960 108.800 -0.307 0.000 2.289 458 G HA2 0.150 4.110 3.960 0.000 0.000 0.280 458 G HA3 0.150 4.110 3.960 0.000 0.000 0.280 458 G C -0.392 174.595 174.900 0.146 0.000 1.089 458 G CA 0.516 45.596 45.100 -0.033 0.000 0.939 458 G HN 2.124 nan 8.290 nan 0.000 0.499 459 V N -1.163 118.768 119.914 0.028 0.000 3.177 459 V HA 0.606 4.726 4.120 0.000 0.000 0.287 459 V C 0.420 176.671 176.094 0.262 0.000 1.465 459 V CA -0.238 62.201 62.300 0.232 0.000 1.020 459 V CB 1.565 33.536 31.823 0.247 0.000 1.152 459 V HN 0.714 nan 8.190 nan 0.000 0.448 460 c N 3.541 122.298 118.600 0.262 0.000 2.590 460 c HA 0.636 5.206 4.570 0.000 0.000 0.354 460 c C 1.075 175.237 174.090 0.119 0.000 1.622 460 c CA -0.705 55.745 56.329 0.202 0.000 2.050 460 c CB 0.566 43.174 42.510 0.163 0.000 1.960 460 c HN 0.937 nan 8.230 nan 0.000 0.550 461 R N 0.000 120.553 120.500 0.088 0.000 2.786 461 R HA 0.000 4.340 4.340 0.000 0.000 0.208 461 R CA 0.000 56.133 56.100 0.054 0.000 0.921 461 R CB 0.000 30.326 30.300 0.043 0.000 0.687 461 R HN 0.000 nan 8.270 nan 0.000 0.535