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 1mi4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESLTLQPIA RVDGTINLPG SKSVSNRALL LAALAHGKTV LTNLLDSDDV DATA SEQUENCE RHMLNALTAL GVSYTLSADR TRCEIIGNGG PLHAEGALEL FLGNAATAMR DATA SEQUENCE PLAAALCLGS NDIVLTGEPR MKERPIGHLV DALRLGGAKI TYLEQENYPP DATA SEQUENCE LRLQGGFTGG NVDVDGSVSS QFLTALLMTA PLAPEDTVIR IKGDLVSKPY DATA SEQUENCE IDITLNLMKT FGVEIENQHY QQFVVKGGQS YQSPGTYLVE GDASSASYFL DATA SEQUENCE AAAAIKGGTV KVTGIGRNSM QGDIRFADVL EKMGATICWG DDYISCTRGE DATA SEQUENCE LNAIDMDMNH IPDAAMTIAT AALFAKGTTT LRNIYNWRVK ETDRLFAMAT DATA SEQUENCE ELRKVGAEVE EGHDYIRITP PEKLNFAEIA TYNDHRMAMC FSLVALSDTP DATA SEQUENCE VTILDPKCTA KTFPDYFEQL ARISQAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 E N 1.773 121.962 120.200 -0.019 0.000 2.390 2 E HA 0.702 5.051 4.350 -0.001 0.000 0.261 2 E C -0.588 175.993 176.600 -0.031 0.000 1.076 2 E CA 0.100 56.487 56.400 -0.022 0.000 0.905 2 E CB 0.981 30.671 29.700 -0.016 0.000 0.984 2 E HN 0.718 nan 8.360 nan 0.000 0.427 3 S N 2.124 117.799 115.700 -0.041 0.000 2.579 3 S HA 0.627 5.096 4.470 -0.001 0.000 0.272 3 S C -1.270 173.277 174.600 -0.087 0.000 1.141 3 S CA -1.058 57.109 58.200 -0.055 0.000 0.843 3 S CB 1.159 64.341 63.200 -0.030 0.000 1.122 3 S HN 0.439 nan 8.310 nan 0.000 0.468 4 L N 1.123 122.267 121.223 -0.132 0.000 2.410 4 L HA 0.754 5.094 4.340 -0.001 0.000 0.270 4 L C -1.303 175.489 176.870 -0.131 0.000 0.983 4 L CA -0.175 54.549 54.840 -0.193 0.000 0.822 4 L CB 2.194 43.998 42.059 -0.426 0.000 1.285 4 L HN 0.874 nan 8.230 nan 0.000 0.409 5 T N 5.746 120.258 114.554 -0.070 0.000 2.771 5 T HA 0.519 4.869 4.350 -0.001 0.000 0.281 5 T C -0.306 174.393 174.700 -0.002 0.000 0.982 5 T CA -0.287 61.818 62.100 0.009 0.000 0.978 5 T CB 1.073 69.976 68.868 0.058 0.000 0.930 5 T HN 0.401 nan 8.240 nan 0.000 0.447 6 L N 3.684 124.930 121.223 0.038 0.000 2.282 6 L HA 0.415 4.755 4.340 -0.001 0.000 0.288 6 L C 0.682 177.601 176.870 0.082 0.000 1.033 6 L CA -0.822 54.050 54.840 0.053 0.000 0.807 6 L CB 1.269 43.386 42.059 0.096 0.000 1.209 6 L HN 0.497 nan 8.230 nan 0.000 0.423 7 Q N 3.376 123.213 119.800 0.062 0.000 2.312 7 Q HA 0.308 4.647 4.340 -0.001 0.000 0.236 7 Q C -2.214 173.830 176.000 0.073 0.000 0.965 7 Q CA -1.889 53.953 55.803 0.065 0.000 0.894 7 Q CB 0.590 29.352 28.738 0.040 0.000 1.225 7 Q HN 0.334 nan 8.270 nan 0.000 0.478 8 P HA -0.043 nan 4.420 nan 0.000 0.264 8 P C -0.923 176.410 177.300 0.055 0.000 1.183 8 P CA 0.773 63.919 63.100 0.077 0.000 0.763 8 P CB 0.340 32.084 31.700 0.073 0.000 0.807 9 I N 2.263 122.863 120.570 0.051 0.000 2.328 9 I HA 0.238 4.408 4.170 -0.001 0.000 0.287 9 I C 1.266 177.393 176.117 0.017 0.000 1.012 9 I CA -0.381 60.937 61.300 0.030 0.000 1.195 9 I CB 1.607 39.624 38.000 0.029 0.000 1.350 9 I HN 0.371 nan 8.210 nan 0.000 0.464 10 A N 6.572 129.400 122.820 0.013 0.000 1.969 10 A HA 0.037 4.357 4.320 -0.001 0.000 0.218 10 A C 1.165 178.746 177.584 -0.004 0.000 1.169 10 A CA 1.192 53.234 52.037 0.008 0.000 0.635 10 A CB 0.091 19.096 19.000 0.009 0.000 0.810 10 A HN 0.756 nan 8.150 nan 0.000 0.445 11 R N -1.666 118.829 120.500 -0.008 0.000 2.664 11 R HA 0.452 4.791 4.340 -0.001 0.000 0.266 11 R C -2.014 174.277 176.300 -0.014 0.000 1.046 11 R CA -0.171 55.919 56.100 -0.015 0.000 0.885 11 R CB 1.641 31.933 30.300 -0.013 0.000 1.254 11 R HN 0.308 nan 8.270 nan 0.000 0.465 12 V N -0.504 119.400 119.914 -0.017 0.000 2.680 12 V HA 0.837 4.957 4.120 -0.001 0.000 0.309 12 V C -0.986 175.099 176.094 -0.016 0.000 1.052 12 V CA -0.530 61.764 62.300 -0.010 0.000 0.908 12 V CB 1.810 33.639 31.823 0.009 0.000 1.001 12 V HN 0.935 nan 8.190 nan 0.000 0.431 13 D N 1.063 121.448 120.400 -0.024 0.000 2.787 13 D HA 0.677 5.317 4.640 -0.001 0.000 0.215 13 D C -0.261 176.010 176.300 -0.048 0.000 1.246 13 D CA 0.893 54.874 54.000 -0.032 0.000 0.798 13 D CB 1.779 42.561 40.800 -0.030 0.000 1.649 13 D HN 1.427 nan 8.370 nan 0.000 0.507 14 G N 0.733 109.498 108.800 -0.058 0.000 2.340 14 G HA2 0.371 4.331 3.960 -0.001 0.000 0.282 14 G HA3 0.371 4.331 3.960 -0.001 0.000 0.282 14 G C -1.380 173.466 174.900 -0.090 0.000 1.312 14 G CA -0.394 44.661 45.100 -0.076 0.000 0.942 14 G HN 0.536 nan 8.290 nan 0.000 0.495 15 T N 0.716 115.207 114.554 -0.105 0.000 2.886 15 T HA 0.653 5.002 4.350 -0.001 0.000 0.292 15 T C -0.678 173.939 174.700 -0.138 0.000 1.012 15 T CA -0.452 61.582 62.100 -0.109 0.000 0.982 15 T CB 1.511 70.320 68.868 -0.098 0.000 1.018 15 T HN 0.551 nan 8.240 nan 0.000 0.451 16 I N 3.388 123.868 120.570 -0.150 0.000 2.465 16 I HA 0.365 4.534 4.170 -0.001 0.000 0.291 16 I C -0.419 175.647 176.117 -0.086 0.000 1.014 16 I CA -1.006 60.177 61.300 -0.195 0.000 1.093 16 I CB 1.893 39.648 38.000 -0.409 0.000 1.267 16 I HN 0.550 nan 8.210 nan 0.000 0.431 17 N N 7.177 125.841 118.700 -0.061 0.000 2.420 17 N HA 0.366 5.105 4.740 -0.001 0.000 0.249 17 N C -0.205 175.298 175.510 -0.012 0.000 1.033 17 N CA -0.413 52.623 53.050 -0.024 0.000 0.944 17 N CB 1.463 39.937 38.487 -0.022 0.000 1.113 17 N HN 0.442 nan 8.380 nan 0.000 0.502 18 L N 3.446 124.670 121.223 0.001 0.000 2.461 18 L HA 0.200 4.540 4.340 -0.001 0.000 0.272 18 L C -1.451 175.370 176.870 -0.083 0.000 1.197 18 L CA -1.212 53.617 54.840 -0.019 0.000 0.836 18 L CB -0.099 41.960 42.059 -0.000 0.000 1.105 18 L HN 0.256 nan 8.230 nan 0.000 0.477 19 P HA 0.107 nan 4.420 nan 0.000 0.274 19 P C -0.168 177.042 177.300 -0.150 0.000 1.246 19 P CA -0.412 62.565 63.100 -0.205 0.000 0.795 19 P CB 0.575 32.016 31.700 -0.432 0.000 1.006 20 G N 0.562 109.308 108.800 -0.091 0.000 2.614 20 G HA2 0.152 4.111 3.960 -0.001 0.000 0.239 20 G HA3 0.152 4.111 3.960 -0.001 0.000 0.239 20 G C 0.065 174.933 174.900 -0.053 0.000 1.240 20 G CA -0.258 44.810 45.100 -0.054 0.000 0.842 20 G HN 0.538 nan 8.290 nan 0.000 0.584 21 S N 0.101 115.790 115.700 -0.018 0.000 2.510 21 S HA 0.063 4.533 4.470 -0.001 0.000 0.279 21 S C 1.596 176.205 174.600 0.016 0.000 1.284 21 S CA -0.342 57.860 58.200 0.003 0.000 1.059 21 S CB 0.881 64.100 63.200 0.031 0.000 0.901 21 S HN 0.681 nan 8.310 nan 0.000 0.491 22 K N 3.752 124.161 120.400 0.016 0.000 2.057 22 K HA -0.080 4.240 4.320 -0.001 0.000 0.207 22 K C 1.892 178.510 176.600 0.029 0.000 1.049 22 K CA 1.833 58.130 56.287 0.016 0.000 0.931 22 K CB -0.664 31.849 32.500 0.021 0.000 0.714 22 K HN 0.668 nan 8.250 nan 0.000 0.440 23 S N 0.647 116.386 115.700 0.065 0.000 2.368 23 S HA -0.102 4.367 4.470 -0.001 0.000 0.225 23 S C 2.024 176.666 174.600 0.070 0.000 1.030 23 S CA 1.353 59.605 58.200 0.087 0.000 0.999 23 S CB -0.128 63.193 63.200 0.201 0.000 0.844 23 S HN 0.142 nan 8.310 nan 0.000 0.459 24 V N 1.284 121.246 119.914 0.080 0.000 2.379 24 V HA -0.096 4.023 4.120 -0.001 0.000 0.245 24 V C 2.401 178.540 176.094 0.076 0.000 1.044 24 V CA 1.576 63.935 62.300 0.099 0.000 1.036 24 V CB -0.822 31.086 31.823 0.142 0.000 0.664 24 V HN 0.398 nan 8.190 nan 0.000 0.453 25 S N 0.788 116.520 115.700 0.054 0.000 2.353 25 S HA -0.220 4.249 4.470 -0.001 0.000 0.222 25 S C 1.906 176.490 174.600 -0.026 0.000 1.035 25 S CA 1.850 60.065 58.200 0.025 0.000 1.025 25 S CB -0.447 62.755 63.200 0.004 0.000 0.902 25 S HN 0.583 nan 8.310 nan 0.000 0.440 26 N N 0.776 119.455 118.700 -0.036 0.000 2.270 26 N HA 0.057 4.796 4.740 -0.001 0.000 0.181 26 N C 1.768 177.213 175.510 -0.107 0.000 1.016 26 N CA 0.682 53.690 53.050 -0.069 0.000 0.870 26 N CB -0.187 38.267 38.487 -0.054 0.000 0.979 26 N HN 0.342 nan 8.380 nan 0.000 0.431 27 R N 0.448 120.891 120.500 -0.095 0.000 2.066 27 R HA 0.054 4.394 4.340 -0.001 0.000 0.232 27 R C 2.146 178.283 176.300 -0.272 0.000 1.131 27 R CA 1.333 57.337 56.100 -0.159 0.000 0.955 27 R CB -0.321 29.920 30.300 -0.100 0.000 0.851 27 R HN 0.149 nan 8.270 nan 0.000 0.432 28 A N 1.136 123.837 122.820 -0.198 0.000 1.902 28 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 28 A C 2.164 179.568 177.584 -0.301 0.000 1.181 28 A CA 1.172 53.053 52.037 -0.260 0.000 0.623 28 A CB -0.543 18.438 19.000 -0.032 0.000 0.818 28 A HN 0.185 nan 8.150 nan 0.000 0.443 29 L N -1.196 119.907 121.223 -0.200 0.000 2.017 29 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 29 L C 2.571 179.289 176.870 -0.253 0.000 1.073 29 L CA 1.279 55.999 54.840 -0.199 0.000 0.745 29 L CB -0.464 41.492 42.059 -0.173 0.000 0.894 29 L HN 0.488 nan 8.230 nan 0.000 0.432 30 L N -0.277 120.780 121.223 -0.276 0.000 2.056 30 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 30 L C 2.258 178.876 176.870 -0.420 0.000 1.078 30 L CA 1.682 56.353 54.840 -0.281 0.000 0.749 30 L CB -0.408 41.505 42.059 -0.244 0.000 0.901 30 L HN 0.099 nan 8.230 nan 0.000 0.433 31 L N -0.600 120.215 121.223 -0.680 0.000 2.056 31 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 31 L C 2.675 179.009 176.870 -0.893 0.000 1.078 31 L CA 1.081 55.267 54.840 -1.089 0.000 0.749 31 L CB -0.972 40.022 42.059 -1.775 0.000 0.901 31 L HN 0.361 nan 8.230 nan 0.000 0.433 32 A N 0.142 122.544 122.820 -0.696 0.000 1.933 32 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 32 A C 2.525 180.058 177.584 -0.085 0.000 1.175 32 A CA 1.724 53.678 52.037 -0.139 0.000 0.628 32 A CB -0.616 18.390 19.000 0.010 0.000 0.814 32 A HN 0.403 nan 8.150 nan 0.000 0.444 33 A N -0.488 122.244 122.820 -0.147 0.000 1.930 33 A HA 0.043 4.363 4.320 -0.001 0.000 0.217 33 A C 2.112 179.648 177.584 -0.080 0.000 1.175 33 A CA 1.399 53.387 52.037 -0.083 0.000 0.627 33 A CB -0.466 18.480 19.000 -0.090 0.000 0.815 33 A HN 0.463 nan 8.150 nan 0.000 0.443 34 L N -0.718 120.436 121.223 -0.116 0.000 2.179 34 L HA 0.094 4.433 4.340 -0.001 0.000 0.208 34 L C 1.784 178.672 176.870 0.030 0.000 1.096 34 L CA 0.172 54.987 54.840 -0.042 0.000 0.779 34 L CB -0.552 41.501 42.059 -0.010 0.000 0.922 34 L HN 0.398 nan 8.230 nan 0.000 0.443 35 A N -0.715 122.140 122.820 0.059 0.000 2.409 35 A HA 0.138 4.458 4.320 -0.001 0.000 0.246 35 A C -0.630 176.998 177.584 0.072 0.000 1.099 35 A CA -0.047 52.111 52.037 0.202 0.000 0.789 35 A CB -0.133 19.057 19.000 0.318 0.000 1.053 35 A HN 0.270 nan 8.150 nan 0.000 0.503 36 H N -0.827 118.328 119.070 0.141 0.000 2.473 36 H HA 0.563 5.119 4.556 -0.001 0.000 0.327 36 H C 0.802 176.187 175.328 0.095 0.000 1.105 36 H CA 0.927 57.034 56.048 0.099 0.000 1.280 36 H CB 1.172 30.983 29.762 0.081 0.000 1.450 36 H HN 1.389 nan 8.280 nan 0.000 0.492 37 G N 1.588 110.485 108.800 0.162 0.000 2.592 37 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.684 37 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.684 37 G C -1.003 173.956 174.900 0.098 0.000 1.291 37 G CA -0.856 44.316 45.100 0.120 0.000 0.891 37 G HN 0.710 nan 8.290 nan 0.000 0.544 38 K N 0.016 120.465 120.400 0.082 0.000 2.211 38 K HA 0.663 4.982 4.320 -0.001 0.000 0.275 38 K C -0.321 176.328 176.600 0.081 0.000 1.024 38 K CA -0.326 56.008 56.287 0.078 0.000 0.887 38 K CB 0.892 33.431 32.500 0.065 0.000 1.084 38 K HN 0.541 nan 8.250 nan 0.000 0.463 39 T N 3.020 117.633 114.554 0.098 0.000 2.797 39 T HA 0.305 4.654 4.350 -0.001 0.000 0.279 39 T C -0.922 173.837 174.700 0.098 0.000 0.991 39 T CA -0.630 61.533 62.100 0.105 0.000 0.979 39 T CB 1.392 70.365 68.868 0.175 0.000 0.943 39 T HN 0.294 nan 8.240 nan 0.000 0.444 40 V N 5.315 125.283 119.914 0.090 0.000 2.347 40 V HA 0.418 4.538 4.120 -0.001 0.000 0.280 40 V C -0.199 175.963 176.094 0.112 0.000 1.021 40 V CA -0.740 61.611 62.300 0.086 0.000 0.847 40 V CB 0.903 32.764 31.823 0.065 0.000 0.990 40 V HN 0.709 nan 8.190 nan 0.000 0.444 41 L N 5.378 126.668 121.223 0.113 0.000 2.309 41 L HA 0.724 5.064 4.340 -0.001 0.000 0.282 41 L C 0.455 177.375 176.870 0.083 0.000 1.036 41 L CA -0.227 54.700 54.840 0.145 0.000 0.806 41 L CB 1.996 44.141 42.059 0.143 0.000 1.220 41 L HN 0.753 nan 8.230 nan 0.000 0.429 42 T N -1.621 112.969 114.554 0.061 0.000 2.924 42 T HA 0.305 4.654 4.350 -0.001 0.000 0.291 42 T C 0.348 175.051 174.700 0.005 0.000 1.045 42 T CA -0.771 61.342 62.100 0.022 0.000 1.015 42 T CB 1.786 70.656 68.868 0.003 0.000 1.103 42 T HN 0.781 nan 8.240 nan 0.000 0.496 43 N N -0.535 118.165 118.700 -0.001 0.000 2.741 43 N HA -0.164 4.575 4.740 -0.001 0.000 0.250 43 N C -0.372 175.137 175.510 -0.001 0.000 1.115 43 N CA -0.044 53.000 53.050 -0.010 0.000 0.724 43 N CB -0.824 37.646 38.487 -0.028 0.000 1.090 43 N HN 0.693 nan 8.380 nan 0.000 0.558 44 L N 1.575 122.805 121.223 0.011 0.000 2.485 44 L HA 0.233 4.572 4.340 -0.001 0.000 0.275 44 L C 0.261 177.127 176.870 -0.007 0.000 1.207 44 L CA 0.140 54.987 54.840 0.011 0.000 0.855 44 L CB 0.510 42.572 42.059 0.005 0.000 1.114 44 L HN 0.214 nan 8.230 nan 0.000 0.485 45 L N 4.180 125.394 121.223 -0.014 0.000 2.380 45 L HA 0.291 4.630 4.340 -0.001 0.000 0.273 45 L C -0.643 176.215 176.870 -0.020 0.000 1.138 45 L CA 0.208 55.033 54.840 -0.025 0.000 0.832 45 L CB 0.690 42.730 42.059 -0.032 0.000 1.124 45 L HN 0.737 nan 8.230 nan 0.000 0.454 46 D N 3.320 123.714 120.400 -0.010 0.000 2.454 46 D HA 0.537 5.176 4.640 -0.001 0.000 0.225 46 D C -0.975 175.328 176.300 0.006 0.000 1.081 46 D CA 0.101 54.100 54.000 -0.003 0.000 0.864 46 D CB 0.677 41.484 40.800 0.012 0.000 1.040 46 D HN 0.704 nan 8.370 nan 0.000 0.517 47 S N 2.114 117.806 115.700 -0.014 0.000 2.656 47 S HA 0.320 4.789 4.470 -0.001 0.000 0.273 47 S C 0.413 174.977 174.600 -0.059 0.000 1.168 47 S CA -0.805 57.389 58.200 -0.010 0.000 0.817 47 S CB 1.249 64.451 63.200 0.003 0.000 1.146 47 S HN 0.086 nan 8.310 nan 0.000 0.475 48 D N 1.163 121.521 120.400 -0.070 0.000 2.116 48 D HA -0.100 4.539 4.640 -0.001 0.000 0.193 48 D C 1.070 177.273 176.300 -0.162 0.000 0.998 48 D CA 1.779 55.687 54.000 -0.153 0.000 0.836 48 D CB -0.430 40.331 40.800 -0.065 0.000 0.951 48 D HN 0.617 nan 8.370 nan 0.000 0.449 49 D N -0.179 120.198 120.400 -0.039 0.000 2.144 49 D HA -0.085 4.554 4.640 -0.001 0.000 0.199 49 D C 2.225 178.525 176.300 0.001 0.000 0.984 49 D CA 0.351 54.368 54.000 0.028 0.000 0.834 49 D CB -0.118 40.672 40.800 -0.016 0.000 0.955 49 D HN 0.093 nan 8.370 nan 0.000 0.465 50 V N 0.547 120.436 119.914 -0.041 0.000 2.488 50 V HA -0.128 3.992 4.120 -0.001 0.000 0.246 50 V C 2.478 178.534 176.094 -0.064 0.000 1.046 50 V CA 1.140 63.411 62.300 -0.048 0.000 1.053 50 V CB -0.368 31.424 31.823 -0.050 0.000 0.679 50 V HN 0.119 nan 8.190 nan 0.000 0.458 51 R N -0.621 119.815 120.500 -0.106 0.000 2.091 51 R HA -0.198 4.141 4.340 -0.001 0.000 0.238 51 R C 2.389 178.633 176.300 -0.093 0.000 1.136 51 R CA 1.722 57.748 56.100 -0.123 0.000 0.959 51 R CB -0.315 29.875 30.300 -0.183 0.000 0.856 51 R HN 0.559 nan 8.270 nan 0.000 0.437 52 H N 0.041 119.122 119.070 0.018 0.000 2.387 52 H HA -0.145 4.410 4.556 -0.001 0.000 0.299 52 H C 1.965 177.298 175.328 0.007 0.000 1.090 52 H CA 1.846 57.912 56.048 0.030 0.000 1.332 52 H CB -0.254 29.514 29.762 0.009 0.000 1.386 52 H HN 0.239 nan 8.280 nan 0.000 0.516 53 M N 0.709 120.361 119.600 0.086 0.000 2.086 53 M HA -0.084 4.396 4.480 -0.001 0.000 0.261 53 M C 2.126 178.423 176.300 -0.005 0.000 1.067 53 M CA 1.308 56.616 55.300 0.014 0.000 1.116 53 M CB -0.660 31.917 32.600 -0.037 0.000 1.348 53 M HN 0.120 nan 8.290 nan 0.000 0.407 54 L N -0.199 121.004 121.223 -0.034 0.000 2.046 54 L HA -0.245 4.095 4.340 -0.001 0.000 0.208 54 L C 2.035 178.986 176.870 0.136 0.000 1.077 54 L CA 1.768 56.576 54.840 -0.053 0.000 0.747 54 L CB -0.948 41.055 42.059 -0.092 0.000 0.896 54 L HN 0.475 nan 8.230 nan 0.000 0.432 55 N N -0.382 118.393 118.700 0.125 0.000 2.188 55 N HA -0.148 4.591 4.740 -0.001 0.000 0.184 55 N C 1.918 177.507 175.510 0.132 0.000 1.018 55 N CA 0.892 54.031 53.050 0.148 0.000 0.858 55 N CB -0.122 38.457 38.487 0.153 0.000 0.989 55 N HN 0.323 nan 8.380 nan 0.000 0.426 56 A N 1.303 124.189 122.820 0.109 0.000 1.898 56 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 56 A C 2.128 179.755 177.584 0.072 0.000 1.181 56 A CA 0.886 52.969 52.037 0.078 0.000 0.620 56 A CB -0.603 18.424 19.000 0.046 0.000 0.819 56 A HN 0.151 nan 8.150 nan 0.000 0.442 57 L N -0.809 120.465 121.223 0.085 0.000 2.046 57 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 57 L C 2.764 179.728 176.870 0.157 0.000 1.077 57 L CA 1.720 56.623 54.840 0.105 0.000 0.747 57 L CB -0.999 41.123 42.059 0.106 0.000 0.896 57 L HN 0.325 nan 8.230 nan 0.000 0.432 58 T N 0.024 114.705 114.554 0.211 0.000 2.746 58 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 58 T C 2.004 176.739 174.700 0.060 0.000 1.039 58 T CA 1.405 63.573 62.100 0.113 0.000 1.142 58 T CB -0.203 68.717 68.868 0.086 0.000 0.866 58 T HN 0.452 nan 8.240 nan 0.000 0.444 59 A N 0.970 123.831 122.820 0.069 0.000 1.972 59 A HA 0.068 4.388 4.320 -0.001 0.000 0.219 59 A C 2.099 179.708 177.584 0.042 0.000 1.169 59 A CA 1.074 53.141 52.037 0.051 0.000 0.635 59 A CB -0.695 18.340 19.000 0.059 0.000 0.810 59 A HN 0.507 nan 8.150 nan 0.000 0.446 60 L N -1.365 119.884 121.223 0.044 0.000 2.599 60 L HA 0.171 4.510 4.340 -0.001 0.000 0.230 60 L C 1.640 178.530 176.870 0.033 0.000 1.141 60 L CA 0.578 55.437 54.840 0.033 0.000 0.877 60 L CB -0.104 41.965 42.059 0.018 0.000 1.009 60 L HN 0.592 nan 8.230 nan 0.000 0.447 61 G N -0.388 108.432 108.800 0.033 0.000 2.159 61 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.227 61 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.227 61 G C 0.183 175.098 174.900 0.024 0.000 0.986 61 G CA -0.101 45.013 45.100 0.023 0.000 0.651 61 G HN 0.065 nan 8.290 nan 0.000 0.523 62 V N 1.162 121.105 119.914 0.049 0.000 2.614 62 V HA 0.584 4.703 4.120 -0.001 0.000 0.291 62 V C 1.034 177.167 176.094 0.065 0.000 1.049 62 V CA 0.548 62.893 62.300 0.075 0.000 1.038 62 V CB 1.642 33.537 31.823 0.120 0.000 0.980 62 V HN 0.503 nan 8.190 nan 0.000 0.481 63 S N 4.734 120.462 115.700 0.046 0.000 2.480 63 S HA 0.739 5.209 4.470 -0.001 0.000 0.286 63 S C -0.946 173.698 174.600 0.072 0.000 1.180 63 S CA -0.455 57.731 58.200 -0.023 0.000 1.075 63 S CB 0.266 63.457 63.200 -0.014 0.000 0.996 63 S HN 0.735 nan 8.310 nan 0.000 0.487 64 Y N 0.222 120.527 120.300 0.010 0.000 2.677 64 Y HA 0.711 5.261 4.550 -0.001 0.000 0.334 64 Y C -0.677 175.231 175.900 0.014 0.000 1.196 64 Y CA -1.055 57.053 58.100 0.013 0.000 1.059 64 Y CB 0.682 39.149 38.460 0.012 0.000 1.315 64 Y HN 0.569 nan 8.280 nan 0.000 0.455 65 T N 0.261 114.974 114.554 0.264 0.000 2.916 65 T HA 0.829 5.178 4.350 -0.001 0.000 0.292 65 T C -1.367 173.474 174.700 0.234 0.000 1.055 65 T CA -0.819 61.384 62.100 0.171 0.000 1.009 65 T CB 1.858 70.775 68.868 0.081 0.000 1.118 65 T HN 0.855 nan 8.240 nan 0.000 0.497 66 L N 2.146 123.473 121.223 0.174 0.000 2.370 66 L HA 0.614 4.953 4.340 -0.001 0.000 0.266 66 L C 0.782 177.699 176.870 0.078 0.000 1.002 66 L CA -1.087 53.832 54.840 0.131 0.000 0.818 66 L CB 2.541 44.687 42.059 0.145 0.000 1.325 66 L HN 1.060 nan 8.230 nan 0.000 0.418 67 S N 1.079 116.815 115.700 0.059 0.000 2.617 67 S HA 0.313 4.782 4.470 -0.001 0.000 0.259 67 S C 1.191 175.813 174.600 0.038 0.000 1.301 67 S CA 0.014 58.239 58.200 0.042 0.000 0.984 67 S CB 1.292 64.513 63.200 0.034 0.000 0.954 67 S HN 0.722 nan 8.310 nan 0.000 0.572 68 A N 1.036 123.874 122.820 0.030 0.000 1.940 68 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 68 A C 1.653 179.253 177.584 0.027 0.000 1.176 68 A CA 1.860 53.913 52.037 0.027 0.000 0.631 68 A CB -1.207 17.806 19.000 0.021 0.000 0.814 68 A HN 0.974 nan 8.150 nan 0.000 0.446 69 D N -2.216 118.200 120.400 0.025 0.000 2.328 69 D HA 0.050 4.690 4.640 -0.001 0.000 0.221 69 D C 0.688 177.003 176.300 0.025 0.000 1.072 69 D CA 0.012 54.027 54.000 0.025 0.000 0.850 69 D CB -0.491 40.322 40.800 0.022 0.000 0.922 69 D HN 0.456 nan 8.370 nan 0.000 0.516 70 R N -1.280 119.238 120.500 0.029 0.000 3.875 70 R HA -0.170 4.170 4.340 -0.001 0.000 0.321 70 R C 0.678 176.988 176.300 0.017 0.000 1.196 70 R CA 1.330 57.447 56.100 0.028 0.000 0.868 70 R CB -3.003 27.311 30.300 0.025 0.000 1.333 70 R HN 0.522 nan 8.270 nan 0.000 0.522 71 T N -3.295 111.269 114.554 0.017 0.000 3.023 71 T HA 0.143 4.493 4.350 -0.001 0.000 0.253 71 T C 0.636 175.346 174.700 0.017 0.000 1.038 71 T CA -0.191 61.916 62.100 0.011 0.000 0.962 71 T CB 0.404 69.277 68.868 0.008 0.000 1.018 71 T HN 0.282 nan 8.240 nan 0.000 0.521 72 R N 0.057 120.572 120.500 0.024 0.000 2.437 72 R HA 0.647 4.986 4.340 -0.001 0.000 0.310 72 R C -1.828 174.497 176.300 0.041 0.000 0.955 72 R CA -0.698 55.421 56.100 0.032 0.000 0.851 72 R CB 1.481 31.800 30.300 0.033 0.000 1.161 72 R HN 0.309 nan 8.270 nan 0.000 0.446 73 C N 4.130 123.456 119.300 0.043 0.000 2.431 73 C HA 0.445 4.904 4.460 -0.001 0.000 0.321 73 C C -0.889 174.143 174.990 0.069 0.000 1.202 73 C CA -0.472 58.574 59.018 0.047 0.000 1.398 73 C CB 1.369 29.094 27.740 -0.025 0.000 2.047 73 C HN 0.879 nan 8.230 nan 0.000 0.465 74 E N 5.463 125.724 120.200 0.102 0.000 2.092 74 E HA 0.445 4.795 4.350 -0.001 0.000 0.271 74 E C -0.805 175.877 176.600 0.137 0.000 0.919 74 E CA -0.096 56.365 56.400 0.101 0.000 0.760 74 E CB 1.269 31.022 29.700 0.087 0.000 1.106 74 E HN 0.636 nan 8.360 nan 0.000 0.408 75 I N 3.991 124.631 120.570 0.117 0.000 2.354 75 I HA 0.244 4.413 4.170 -0.001 0.000 0.292 75 I C -0.116 176.066 176.117 0.108 0.000 0.989 75 I CA -0.949 60.431 61.300 0.133 0.000 1.188 75 I CB 1.185 39.232 38.000 0.080 0.000 1.342 75 I HN 0.339 nan 8.210 nan 0.000 0.457 76 I N 5.540 126.174 120.570 0.106 0.000 2.322 76 I HA 0.189 4.359 4.170 -0.001 0.000 0.292 76 I C 1.056 177.207 176.117 0.057 0.000 1.060 76 I CA 0.057 61.400 61.300 0.072 0.000 1.309 76 I CB 0.355 38.389 38.000 0.056 0.000 1.415 76 I HN 0.604 nan 8.210 nan 0.000 0.492 77 G N 4.394 113.223 108.800 0.049 0.000 2.432 77 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.239 77 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.239 77 G C 0.788 175.671 174.900 -0.030 0.000 1.291 77 G CA -0.231 44.880 45.100 0.018 0.000 0.863 77 G HN 0.717 nan 8.290 nan 0.000 0.560 78 N N 0.544 119.210 118.700 -0.056 0.000 2.457 78 N HA 0.052 4.791 4.740 -0.001 0.000 0.180 78 N C 1.829 177.238 175.510 -0.169 0.000 1.050 78 N CA 1.433 54.440 53.050 -0.071 0.000 0.906 78 N CB -0.062 38.396 38.487 -0.049 0.000 0.968 78 N HN 1.055 nan 8.380 nan 0.000 0.445 79 G N -1.278 107.313 108.800 -0.349 0.000 2.246 79 G HA2 0.045 4.004 3.960 -0.001 0.000 0.273 79 G HA3 0.045 4.004 3.960 -0.001 0.000 0.273 79 G C 0.334 174.946 174.900 -0.480 0.000 1.055 79 G CA 0.582 45.113 45.100 -0.949 0.000 0.851 79 G HN 0.872 nan 8.290 nan 0.000 0.500 80 G N -1.821 106.872 108.800 -0.179 0.000 2.368 80 G HA2 0.499 4.459 3.960 -0.001 0.000 0.302 80 G HA3 0.499 4.459 3.960 -0.001 0.000 0.302 80 G C -3.020 171.874 174.900 -0.011 0.000 1.329 80 G CA -0.127 44.970 45.100 -0.005 0.000 0.935 80 G HN 0.477 nan 8.290 nan 0.000 0.590 81 P HA 0.256 nan 4.420 nan 0.000 0.264 81 P C 0.255 177.370 177.300 -0.309 0.000 1.179 81 P CA 0.085 63.101 63.100 -0.140 0.000 0.763 81 P CB 0.331 31.969 31.700 -0.103 0.000 0.806 82 L N 4.013 125.031 121.223 -0.342 0.000 2.418 82 L HA 0.369 4.708 4.340 -0.001 0.000 0.265 82 L C 0.747 177.311 176.870 -0.510 0.000 1.143 82 L CA -0.216 54.456 54.840 -0.279 0.000 0.809 82 L CB 0.331 42.303 42.059 -0.146 0.000 1.124 82 L HN 0.477 nan 8.230 nan 0.000 0.456 83 H N 0.915 119.989 119.070 0.007 0.000 2.930 83 H HA 0.782 5.337 4.556 -0.001 0.000 0.371 83 H C -1.061 174.272 175.328 0.009 0.000 1.169 83 H CA -0.709 55.344 56.048 0.009 0.000 1.157 83 H CB 2.240 32.008 29.762 0.010 0.000 1.789 83 H HN 0.711 nan 8.280 nan 0.000 0.547 84 A N 2.052 124.962 122.820 0.150 0.000 2.605 84 A HA 0.602 4.921 4.320 -0.001 0.000 0.294 84 A C -1.073 176.554 177.584 0.071 0.000 1.062 84 A CA -0.722 51.367 52.037 0.085 0.000 0.682 84 A CB 2.074 21.107 19.000 0.054 0.000 1.278 84 A HN 0.603 nan 8.150 nan 0.000 0.410 85 E N -0.622 119.607 120.200 0.048 0.000 2.449 85 E HA 0.723 5.072 4.350 -0.001 0.000 0.254 85 E C 0.585 177.202 176.600 0.027 0.000 0.907 85 E CA -0.050 56.371 56.400 0.035 0.000 0.840 85 E CB 0.787 30.501 29.700 0.024 0.000 1.459 85 E HN 2.104 nan 8.360 nan 0.000 0.407 86 G N 0.089 108.902 108.800 0.021 0.000 2.198 86 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.260 86 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.260 86 G C 0.637 175.549 174.900 0.020 0.000 1.025 86 G CA 0.527 45.638 45.100 0.018 0.000 0.769 86 G HN 1.526 nan 8.290 nan 0.000 0.507 87 A N -2.430 120.402 122.820 0.021 0.000 2.745 87 A HA -0.038 4.281 4.320 -0.001 0.000 0.296 87 A C 1.002 178.601 177.584 0.026 0.000 1.500 87 A CA 1.580 53.630 52.037 0.021 0.000 0.766 87 A CB -1.573 17.438 19.000 0.019 0.000 1.030 87 A HN 2.312 nan 8.150 nan 0.000 0.489 88 L N 0.287 121.527 121.223 0.028 0.000 2.578 88 L HA 0.306 4.646 4.340 -0.001 0.000 0.279 88 L C 0.618 177.510 176.870 0.037 0.000 1.227 88 L CA 1.211 56.071 54.840 0.032 0.000 0.900 88 L CB 0.391 42.470 42.059 0.033 0.000 1.144 88 L HN 0.489 nan 8.230 nan 0.000 0.496 89 E N 5.524 125.752 120.200 0.046 0.000 2.174 89 E HA 0.363 4.713 4.350 -0.001 0.000 0.282 89 E C -1.417 175.230 176.600 0.079 0.000 0.992 89 E CA -0.642 55.795 56.400 0.061 0.000 0.803 89 E CB 0.743 30.489 29.700 0.076 0.000 1.090 89 E HN 0.703 nan 8.360 nan 0.000 0.396 90 L N 5.583 126.848 121.223 0.070 0.000 2.287 90 L HA 0.391 4.731 4.340 -0.001 0.000 0.287 90 L C -0.475 176.450 176.870 0.092 0.000 1.022 90 L CA -0.872 54.015 54.840 0.078 0.000 0.814 90 L CB 0.789 42.868 42.059 0.033 0.000 1.217 90 L HN 0.565 nan 8.230 nan 0.000 0.420 91 F N 4.724 124.667 119.950 -0.012 0.000 2.391 91 F HA 0.372 4.898 4.527 -0.001 0.000 0.359 91 F C 0.391 176.120 175.800 -0.118 0.000 1.122 91 F CA -0.386 57.584 58.000 -0.050 0.000 1.120 91 F CB 0.748 39.732 39.000 -0.027 0.000 1.142 91 F HN 0.348 nan 8.300 nan 0.000 0.483 92 L N 6.728 127.560 121.223 -0.652 0.000 2.872 92 L HA 0.316 4.656 4.340 -0.001 0.000 0.245 92 L C 1.401 177.743 176.870 -0.880 0.000 1.211 92 L CA 0.169 54.680 54.840 -0.549 0.000 1.013 92 L CB -0.805 41.078 42.059 -0.294 0.000 1.326 92 L HN 1.004 nan 8.230 nan 0.000 0.525 93 G N 1.883 109.902 108.800 -1.301 0.000 2.651 93 G HA2 -0.435 3.525 3.960 -0.001 0.000 0.315 93 G HA3 -0.435 3.525 3.960 -0.001 0.000 0.315 93 G C 0.461 175.085 174.900 -0.460 0.000 1.258 93 G CA 0.744 45.323 45.100 -0.868 0.000 1.002 93 G HN 0.464 nan 8.290 nan 0.000 0.551 94 N N 1.277 119.844 118.700 -0.221 0.000 2.480 94 N HA 0.544 5.284 4.740 -0.001 0.000 0.281 94 N C 0.243 175.692 175.510 -0.101 0.000 1.381 94 N CA 0.868 53.836 53.050 -0.136 0.000 0.903 94 N CB 0.124 38.572 38.487 -0.064 0.000 1.274 94 N HN 1.043 nan 8.380 nan 0.000 0.505 95 A N 0.257 123.007 122.820 -0.116 0.000 2.527 95 A HA 0.617 4.936 4.320 -0.001 0.000 0.313 95 A C 1.340 178.878 177.584 -0.076 0.000 1.410 95 A CA -0.106 51.894 52.037 -0.062 0.000 1.060 95 A CB -0.055 18.947 19.000 0.002 0.000 1.137 95 A HN 0.351 nan 8.150 nan 0.000 0.542 96 A N 2.226 125.003 122.820 -0.070 0.000 2.015 96 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 96 A C 2.126 179.668 177.584 -0.071 0.000 1.163 96 A CA 2.027 54.024 52.037 -0.067 0.000 0.646 96 A CB -0.731 18.223 19.000 -0.077 0.000 0.806 96 A HN 1.110 nan 8.150 nan 0.000 0.448 97 T N -3.529 110.982 114.554 -0.072 0.000 3.160 97 T HA 0.411 4.760 4.350 -0.001 0.000 0.257 97 T C 1.359 176.022 174.700 -0.061 0.000 1.147 97 T CA 1.091 63.149 62.100 -0.070 0.000 1.064 97 T CB 0.110 68.941 68.868 -0.062 0.000 0.949 97 T HN 0.439 nan 8.240 nan 0.000 0.526 98 A N 0.993 123.779 122.820 -0.055 0.000 1.970 98 A HA 0.457 4.777 4.320 -0.001 0.000 0.204 98 A C 2.081 179.629 177.584 -0.059 0.000 1.325 98 A CA 0.694 52.699 52.037 -0.053 0.000 0.767 98 A CB -0.531 18.448 19.000 -0.036 0.000 0.949 98 A HN 0.397 nan 8.150 nan 0.000 0.481 99 M N 0.144 119.705 119.600 -0.065 0.000 2.065 99 M HA -0.125 4.354 4.480 -0.001 0.000 0.259 99 M C 1.953 178.237 176.300 -0.028 0.000 1.069 99 M CA 1.857 57.123 55.300 -0.056 0.000 1.110 99 M CB -0.414 32.151 32.600 -0.058 0.000 1.328 99 M HN 0.270 nan 8.290 nan 0.000 0.405 100 R N -0.371 120.124 120.500 -0.008 0.000 2.066 100 R HA 0.007 4.347 4.340 -0.001 0.000 0.232 100 R C -0.567 175.728 176.300 -0.009 0.000 1.131 100 R CA 1.780 57.900 56.100 0.033 0.000 0.955 100 R CB -2.233 28.112 30.300 0.074 0.000 0.851 100 R HN 0.341 nan 8.270 nan 0.000 0.432 101 P HA -0.101 nan 4.420 nan 0.000 0.216 101 P C 0.874 178.126 177.300 -0.080 0.000 1.153 101 P CA 1.148 64.207 63.100 -0.068 0.000 0.848 101 P CB 0.063 31.712 31.700 -0.086 0.000 0.787 102 L N -1.274 119.906 121.223 -0.072 0.000 2.141 102 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 102 L C 2.440 179.267 176.870 -0.071 0.000 1.094 102 L CA 1.172 55.968 54.840 -0.074 0.000 0.763 102 L CB -1.095 40.927 42.059 -0.062 0.000 0.908 102 L HN -0.052 nan 8.230 nan 0.000 0.437 103 A N 0.272 123.055 122.820 -0.062 0.000 1.908 103 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 103 A C 2.509 180.040 177.584 -0.089 0.000 1.181 103 A CA 1.980 53.978 52.037 -0.064 0.000 0.627 103 A CB -0.587 18.384 19.000 -0.048 0.000 0.818 103 A HN 0.410 nan 8.150 nan 0.000 0.445 104 A N -0.467 122.289 122.820 -0.108 0.000 1.874 104 A HA 0.317 4.637 4.320 -0.001 0.000 0.214 104 A C 2.523 179.994 177.584 -0.188 0.000 1.189 104 A CA 1.722 53.652 52.037 -0.179 0.000 0.615 104 A CB -1.078 17.806 19.000 -0.193 0.000 0.830 104 A HN 1.038 nan 8.150 nan 0.000 0.443 105 A N -0.045 122.690 122.820 -0.141 0.000 1.908 105 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 105 A C 1.934 179.454 177.584 -0.106 0.000 1.181 105 A CA 1.481 53.445 52.037 -0.122 0.000 0.627 105 A CB -0.675 18.260 19.000 -0.108 0.000 0.818 105 A HN 0.465 nan 8.150 nan 0.000 0.445 106 L N -0.631 120.536 121.223 -0.094 0.000 2.610 106 L HA -0.083 4.256 4.340 -0.001 0.000 0.232 106 L C 1.400 178.248 176.870 -0.037 0.000 1.149 106 L CA -0.136 54.658 54.840 -0.077 0.000 0.872 106 L CB -0.411 41.612 42.059 -0.060 0.000 0.992 106 L HN 0.440 nan 8.230 nan 0.000 0.447 107 C N -0.178 119.101 119.300 -0.035 0.000 2.626 107 C HA 0.175 4.634 4.460 -0.001 0.000 0.266 107 C C 1.304 176.357 174.990 0.105 0.000 1.317 107 C CA -0.668 58.369 59.018 0.031 0.000 1.716 107 C CB -0.981 26.775 27.740 0.027 0.000 1.819 107 C HN 0.248 nan 8.230 nan 0.000 0.578 108 L N 1.504 122.768 121.223 0.068 0.000 2.360 108 L HA 0.486 4.825 4.340 -0.001 0.000 0.276 108 L C 1.211 178.192 176.870 0.185 0.000 1.121 108 L CA 1.018 55.934 54.840 0.126 0.000 0.845 108 L CB -0.110 41.988 42.059 0.066 0.000 1.143 108 L HN 0.558 nan 8.230 nan 0.000 0.452 109 G N 3.280 112.199 108.800 0.198 0.000 2.539 109 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.256 109 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.256 109 G C -0.296 174.701 174.900 0.162 0.000 1.233 109 G CA -0.267 44.958 45.100 0.209 0.000 0.936 109 G HN 0.593 nan 8.290 nan 0.000 0.571 110 S N 1.026 116.798 115.700 0.120 0.000 2.608 110 S HA 0.822 5.291 4.470 -0.001 0.000 0.291 110 S C 0.050 174.736 174.600 0.144 0.000 1.146 110 S CA -0.537 57.705 58.200 0.068 0.000 1.043 110 S CB 1.659 64.850 63.200 -0.014 0.000 1.037 110 S HN 0.858 nan 8.310 nan 0.000 0.520 111 N N 0.613 119.376 118.700 0.105 0.000 3.322 111 N HA 0.325 5.065 4.740 -0.001 0.000 0.233 111 N C -2.447 173.099 175.510 0.059 0.000 1.399 111 N CA -0.440 52.679 53.050 0.116 0.000 0.894 111 N CB 1.907 40.468 38.487 0.124 0.000 1.440 111 N HN 0.617 nan 8.380 nan 0.000 0.503 112 D N 1.405 121.834 120.400 0.048 0.000 2.337 112 D HA 0.495 5.134 4.640 -0.001 0.000 0.238 112 D C -1.286 175.030 176.300 0.027 0.000 1.331 112 D CA 0.012 54.029 54.000 0.028 0.000 0.967 112 D CB 0.089 40.903 40.800 0.023 0.000 1.382 112 D HN 0.465 nan 8.370 nan 0.000 0.549 113 I N 1.663 122.245 120.570 0.019 0.000 2.686 113 I HA 0.443 4.612 4.170 -0.001 0.000 0.295 113 I C -0.545 175.577 176.117 0.007 0.000 1.114 113 I CA -1.127 60.183 61.300 0.016 0.000 1.038 113 I CB 2.697 40.705 38.000 0.013 0.000 1.238 113 I HN -0.037 nan 8.210 nan 0.000 0.420 114 V N 6.122 126.044 119.914 0.013 0.000 2.459 114 V HA 0.474 4.593 4.120 -0.001 0.000 0.295 114 V C -0.256 175.843 176.094 0.009 0.000 1.029 114 V CA -0.564 61.742 62.300 0.011 0.000 0.874 114 V CB 1.889 33.727 31.823 0.024 0.000 0.985 114 V HN 0.417 nan 8.190 nan 0.000 0.438 115 L N 4.349 125.567 121.223 -0.008 0.000 2.307 115 L HA 0.747 5.086 4.340 -0.001 0.000 0.284 115 L C 0.108 176.956 176.870 -0.036 0.000 1.023 115 L CA 0.075 54.898 54.840 -0.027 0.000 0.810 115 L CB 1.862 43.896 42.059 -0.041 0.000 1.231 115 L HN 0.745 nan 8.230 nan 0.000 0.423 116 T N 1.233 115.740 114.554 -0.078 0.000 2.681 116 T HA 0.884 5.234 4.350 -0.001 0.000 0.296 116 T C -0.551 173.920 174.700 -0.380 0.000 1.157 116 T CA 0.109 62.138 62.100 -0.117 0.000 1.025 116 T CB 2.162 71.032 68.868 0.004 0.000 1.441 116 T HN 0.841 nan 8.240 nan 0.000 0.504 117 G N 0.007 108.514 108.800 -0.488 0.000 2.494 117 G HA2 0.499 4.458 3.960 -0.001 0.000 0.308 117 G HA3 0.499 4.458 3.960 -0.001 0.000 0.308 117 G C -1.455 173.117 174.900 -0.548 0.000 1.263 117 G CA -0.688 43.815 45.100 -0.995 0.000 0.840 117 G HN 0.767 nan 8.290 nan 0.000 0.479 118 E N 0.648 120.623 120.200 -0.375 0.000 2.425 118 E HA 0.174 4.523 4.350 -0.001 0.000 0.258 118 E C -1.467 175.127 176.600 -0.011 0.000 1.151 118 E CA -1.153 55.245 56.400 -0.003 0.000 0.958 118 E CB 1.084 30.799 29.700 0.025 0.000 0.968 118 E HN 0.078 nan 8.360 nan 0.000 0.451 119 P HA -0.237 nan 4.420 nan 0.000 0.216 119 P C 1.181 178.473 177.300 -0.013 0.000 1.154 119 P CA 1.445 64.551 63.100 0.010 0.000 0.865 119 P CB 0.162 31.873 31.700 0.018 0.000 0.789 120 R N -0.713 119.782 120.500 -0.009 0.000 2.152 120 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 120 R C 2.030 178.321 176.300 -0.015 0.000 1.117 120 R CA 1.400 57.494 56.100 -0.011 0.000 0.981 120 R CB -1.462 28.841 30.300 0.005 0.000 0.870 120 R HN 0.070 nan 8.270 nan 0.000 0.451 121 M N 0.586 120.165 119.600 -0.036 0.000 2.296 121 M HA -0.032 4.447 4.480 -0.001 0.000 0.265 121 M C 1.049 177.356 176.300 0.011 0.000 1.064 121 M CA 1.754 57.032 55.300 -0.037 0.000 1.109 121 M CB 0.009 32.538 32.600 -0.118 0.000 1.396 121 M HN 0.037 nan 8.290 nan 0.000 0.430 122 K N -0.102 120.297 120.400 -0.003 0.000 2.555 122 K HA -0.040 4.279 4.320 -0.001 0.000 0.193 122 K C 0.697 177.281 176.600 -0.026 0.000 1.032 122 K CA 0.743 57.044 56.287 0.022 0.000 1.004 122 K CB -0.028 32.467 32.500 -0.007 0.000 0.804 122 K HN 0.542 nan 8.250 nan 0.000 0.496 123 E N 0.275 120.455 120.200 -0.034 0.000 2.538 123 E HA 0.083 4.433 4.350 -0.001 0.000 0.207 123 E C -0.355 176.310 176.600 0.108 0.000 1.002 123 E CA -0.126 56.185 56.400 -0.149 0.000 0.952 123 E CB 0.727 30.350 29.700 -0.128 0.000 1.031 123 E HN 0.082 nan 8.360 nan 0.000 0.476 124 R N 2.662 123.310 120.500 0.248 0.000 2.295 124 R HA 0.256 4.596 4.340 -0.001 0.000 0.324 124 R C -2.481 173.996 176.300 0.294 0.000 0.968 124 R CA -2.098 54.144 56.100 0.236 0.000 0.837 124 R CB 0.941 31.305 30.300 0.105 0.000 1.133 124 R HN -0.049 nan 8.270 nan 0.000 0.450 125 P HA -0.040 nan 4.420 nan 0.000 0.266 125 P C -0.170 177.087 177.300 -0.070 0.000 1.195 125 P CA 0.435 63.405 63.100 -0.217 0.000 0.768 125 P CB 1.025 32.625 31.700 -0.166 0.000 0.838 126 I N 1.081 121.469 120.570 -0.303 0.000 4.453 126 I HA 0.192 4.361 4.170 -0.001 0.000 0.342 126 I C 1.757 177.607 176.117 -0.445 0.000 1.341 126 I CA 0.064 61.205 61.300 -0.265 0.000 1.217 126 I CB 0.172 38.149 38.000 -0.040 0.000 1.545 126 I HN 0.395 nan 8.210 nan 0.000 0.557 127 G N 0.209 108.732 108.800 -0.461 0.000 2.440 127 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 127 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 127 G C 1.200 175.948 174.900 -0.253 0.000 1.154 127 G CA 1.394 46.331 45.100 -0.272 0.000 0.767 127 G HN 0.554 nan 8.290 nan 0.000 0.552 128 H N -0.845 117.898 119.070 -0.547 0.000 2.387 128 H HA -0.036 4.519 4.556 -0.001 0.000 0.299 128 H C 2.415 177.452 175.328 -0.485 0.000 1.090 128 H CA 0.784 56.551 56.048 -0.469 0.000 1.332 128 H CB 0.098 29.609 29.762 -0.417 0.000 1.386 128 H HN 0.317 nan 8.280 nan 0.000 0.516 129 L N 0.511 121.322 121.223 -0.686 0.000 2.072 129 L HA -0.094 4.245 4.340 -0.001 0.000 0.205 129 L C 2.184 178.958 176.870 -0.160 0.000 1.079 129 L CA 1.065 55.706 54.840 -0.332 0.000 0.752 129 L CB -0.478 41.414 42.059 -0.279 0.000 0.906 129 L HN 0.027 nan 8.230 nan 0.000 0.436 130 V N 0.208 120.023 119.914 -0.164 0.000 2.332 130 V HA -0.302 3.818 4.120 -0.001 0.000 0.248 130 V C 2.329 178.399 176.094 -0.040 0.000 1.055 130 V CA 1.976 64.217 62.300 -0.099 0.000 1.038 130 V CB -0.809 30.954 31.823 -0.100 0.000 0.651 130 V HN 0.456 nan 8.190 nan 0.000 0.450 131 D N 0.417 120.807 120.400 -0.017 0.000 2.104 131 D HA -0.170 4.469 4.640 -0.001 0.000 0.194 131 D C 2.225 178.542 176.300 0.028 0.000 0.994 131 D CA 1.838 55.849 54.000 0.017 0.000 0.830 131 D CB -0.393 40.423 40.800 0.026 0.000 0.959 131 D HN 0.455 nan 8.370 nan 0.000 0.452 132 A N 0.515 123.350 122.820 0.025 0.000 1.902 132 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 132 A C 2.451 180.118 177.584 0.139 0.000 1.181 132 A CA 0.921 53.001 52.037 0.070 0.000 0.623 132 A CB -0.800 18.237 19.000 0.062 0.000 0.818 132 A HN 0.208 nan 8.150 nan 0.000 0.443 133 L N -1.096 120.189 121.223 0.105 0.000 2.046 133 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 133 L C 2.853 179.863 176.870 0.233 0.000 1.077 133 L CA 1.571 56.534 54.840 0.204 0.000 0.747 133 L CB -0.451 41.630 42.059 0.037 0.000 0.896 133 L HN 0.339 nan 8.230 nan 0.000 0.432 134 R N -0.133 120.426 120.500 0.098 0.000 2.096 134 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 134 R C 2.264 178.594 176.300 0.050 0.000 1.127 134 R CA 1.048 57.183 56.100 0.058 0.000 0.968 134 R CB -0.326 29.986 30.300 0.021 0.000 0.861 134 R HN 0.320 nan 8.270 nan 0.000 0.440 135 L N -0.558 120.702 121.223 0.062 0.000 2.191 135 L HA -0.075 4.264 4.340 -0.001 0.000 0.212 135 L C 2.158 179.024 176.870 -0.007 0.000 1.103 135 L CA 1.110 55.970 54.840 0.033 0.000 0.769 135 L CB -0.354 41.732 42.059 0.045 0.000 0.908 135 L HN 0.348 nan 8.230 nan 0.000 0.438 136 G N -1.578 107.230 108.800 0.012 0.000 2.985 136 G HA2 0.278 4.238 3.960 -0.001 0.000 0.209 136 G HA3 0.278 4.238 3.960 -0.001 0.000 0.209 136 G C 1.178 175.850 174.900 -0.381 0.000 1.165 136 G CA 0.536 45.453 45.100 -0.306 0.000 0.776 136 G HN 0.494 nan 8.290 nan 0.000 0.541 137 G N -1.408 107.324 108.800 -0.113 0.000 2.201 137 G HA2 0.148 4.107 3.960 -0.001 0.000 0.212 137 G HA3 0.148 4.107 3.960 -0.001 0.000 0.212 137 G C 0.562 175.468 174.900 0.011 0.000 0.994 137 G CA 0.101 45.154 45.100 -0.077 0.000 0.644 137 G HN 1.234 nan 8.290 nan 0.000 0.508 138 A N -0.049 122.832 122.820 0.101 0.000 2.445 138 A HA 0.651 4.970 4.320 -0.001 0.000 0.242 138 A C 0.397 178.004 177.584 0.039 0.000 1.075 138 A CA 0.958 53.061 52.037 0.111 0.000 0.777 138 A CB 0.637 19.736 19.000 0.166 0.000 1.013 138 A HN 0.845 nan 8.150 nan 0.000 0.493 139 K N 1.916 122.328 120.400 0.020 0.000 2.293 139 K HA 0.646 4.966 4.320 -0.001 0.000 0.267 139 K C -1.386 175.191 176.600 -0.040 0.000 1.010 139 K CA 0.081 56.361 56.287 -0.010 0.000 0.875 139 K CB 0.125 32.623 32.500 -0.004 0.000 1.106 139 K HN 0.524 nan 8.250 nan 0.000 0.450 140 I N 3.120 123.639 120.570 -0.085 0.000 2.619 140 I HA 0.318 4.487 4.170 -0.001 0.000 0.292 140 I C -0.689 175.295 176.117 -0.221 0.000 1.100 140 I CA -0.754 60.450 61.300 -0.159 0.000 1.043 140 I CB 2.744 40.611 38.000 -0.221 0.000 1.239 140 I HN 0.510 nan 8.210 nan 0.000 0.420 141 T N 4.313 118.742 114.554 -0.208 0.000 2.824 141 T HA 0.460 4.809 4.350 -0.001 0.000 0.282 141 T C -0.894 173.691 174.700 -0.192 0.000 0.993 141 T CA -0.443 61.555 62.100 -0.170 0.000 0.967 141 T CB 0.688 69.524 68.868 -0.054 0.000 0.960 141 T HN 0.120 nan 8.240 nan 0.000 0.441 142 Y N 2.896 123.199 120.300 0.005 0.000 2.436 142 Y HA 0.248 4.797 4.550 -0.001 0.000 0.343 142 Y C 1.311 177.223 175.900 0.019 0.000 1.008 142 Y CA -0.765 57.343 58.100 0.012 0.000 1.241 142 Y CB 0.322 38.792 38.460 0.018 0.000 1.153 142 Y HN 0.568 nan 8.280 nan 0.000 0.521 143 L N 1.703 123.024 121.223 0.165 0.000 2.418 143 L HA 0.036 4.375 4.340 -0.001 0.000 0.218 143 L C 0.997 177.925 176.870 0.097 0.000 1.125 143 L CA 0.961 55.862 54.840 0.103 0.000 0.835 143 L CB 0.113 42.214 42.059 0.069 0.000 0.953 143 L HN 0.714 nan 8.230 nan 0.000 0.454 144 E N -1.238 119.033 120.200 0.118 0.000 4.072 144 E HA 0.112 4.462 4.350 -0.001 0.000 0.247 144 E C -0.361 176.279 176.600 0.067 0.000 1.033 144 E CA -0.664 55.781 56.400 0.075 0.000 1.019 144 E CB 0.298 30.031 29.700 0.054 0.000 2.662 144 E HN -0.109 nan 8.360 nan 0.000 0.514 145 Q N 2.067 121.895 119.800 0.047 0.000 2.313 145 Q HA 0.056 4.396 4.340 -0.001 0.000 0.266 145 Q C -0.975 175.003 176.000 -0.036 0.000 0.989 145 Q CA 0.155 55.971 55.803 0.021 0.000 0.890 145 Q CB 0.974 29.702 28.738 -0.016 0.000 1.200 145 Q HN 0.102 nan 8.270 nan 0.000 0.396 146 E N 3.393 123.496 120.200 -0.162 0.000 2.452 146 E HA -0.060 4.289 4.350 -0.001 0.000 0.261 146 E C -0.388 175.815 176.600 -0.662 0.000 0.987 146 E CA 0.883 56.938 56.400 -0.574 0.000 0.926 146 E CB 0.152 29.675 29.700 -0.295 0.000 0.934 146 E HN 0.723 nan 8.360 nan 0.000 0.452 147 N N 1.498 119.297 118.700 -1.501 0.000 2.979 147 N HA -0.218 4.521 4.740 -0.001 0.000 0.234 147 N C -1.322 173.639 175.510 -0.915 0.000 0.938 147 N CA 1.085 53.565 53.050 -0.950 0.000 0.961 147 N CB -1.592 36.481 38.487 -0.689 0.000 1.089 147 N HN 0.414 nan 8.380 nan 0.000 0.576 148 Y N -0.721 119.443 120.300 -0.225 0.000 2.609 148 Y HA 0.576 5.126 4.550 -0.001 0.000 0.342 148 Y C -2.228 173.738 175.900 0.111 0.000 1.058 148 Y CA -1.952 56.137 58.100 -0.017 0.000 1.055 148 Y CB 1.367 39.794 38.460 -0.055 0.000 1.292 148 Y HN -0.266 nan 8.280 nan 0.000 0.476 149 P HA 0.121 nan 4.420 nan 0.000 0.272 149 P C -2.604 174.782 177.300 0.143 0.000 1.240 149 P CA -1.077 62.110 63.100 0.146 0.000 0.791 149 P CB 0.098 31.837 31.700 0.064 0.000 0.978 150 P HA 0.227 nan 4.420 nan 0.000 0.277 150 P C -1.053 176.298 177.300 0.084 0.000 1.240 150 P CA 0.220 63.360 63.100 0.067 0.000 0.798 150 P CB 0.793 32.522 31.700 0.049 0.000 0.979 151 L N 1.406 122.646 121.223 0.028 0.000 2.354 151 L HA 0.592 4.931 4.340 -0.001 0.000 0.269 151 L C 0.655 177.505 176.870 -0.033 0.000 1.005 151 L CA -0.945 53.879 54.840 -0.026 0.000 0.819 151 L CB 2.441 44.455 42.059 -0.075 0.000 1.311 151 L HN 0.340 nan 8.230 nan 0.000 0.423 152 R N 2.689 123.158 120.500 -0.052 0.000 2.310 152 R HA 0.607 4.947 4.340 -0.001 0.000 0.324 152 R C -1.483 174.785 176.300 -0.052 0.000 0.955 152 R CA -0.514 55.567 56.100 -0.033 0.000 0.830 152 R CB 0.852 31.142 30.300 -0.017 0.000 1.154 152 R HN 0.585 nan 8.270 nan 0.000 0.458 153 L N 5.051 126.253 121.223 -0.035 0.000 2.265 153 L HA 0.338 4.677 4.340 -0.001 0.000 0.289 153 L C 0.526 177.393 176.870 -0.006 0.000 1.033 153 L CA -0.245 54.576 54.840 -0.031 0.000 0.814 153 L CB 1.820 43.862 42.059 -0.027 0.000 1.203 153 L HN 0.684 nan 8.230 nan 0.000 0.423 154 Q N 2.452 122.251 119.800 -0.002 0.000 2.172 154 Q HA 0.309 4.648 4.340 -0.001 0.000 0.217 154 Q C 0.754 176.773 176.000 0.032 0.000 0.832 154 Q CA 0.051 55.862 55.803 0.014 0.000 1.010 154 Q CB 1.321 30.062 28.738 0.005 0.000 1.133 154 Q HN 0.960 nan 8.270 nan 0.000 0.489 155 G N -0.152 108.674 108.800 0.043 0.000 2.693 155 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.226 155 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.226 155 G C 0.482 175.428 174.900 0.076 0.000 1.354 155 G CA -0.319 44.825 45.100 0.072 0.000 0.873 155 G HN 0.698 nan 8.290 nan 0.000 0.562 156 G N -2.123 106.733 108.800 0.094 0.000 2.184 156 G HA2 0.106 4.065 3.960 -0.001 0.000 0.206 156 G HA3 0.106 4.065 3.960 -0.001 0.000 0.206 156 G C 0.484 175.435 174.900 0.085 0.000 0.995 156 G CA 0.504 45.646 45.100 0.070 0.000 0.651 156 G HN 2.010 nan 8.290 nan 0.000 0.511 157 F N 3.474 123.429 119.950 0.008 0.000 2.494 157 F HA 0.469 4.995 4.527 -0.001 0.000 0.369 157 F C 1.680 177.488 175.800 0.013 0.000 1.098 157 F CA 1.198 59.201 58.000 0.006 0.000 1.154 157 F CB 1.096 40.099 39.000 0.004 0.000 1.103 157 F HN 0.121 nan 8.300 nan 0.000 0.549 158 T N 1.811 116.095 114.554 -0.449 0.000 2.990 158 T HA 0.591 4.940 4.350 -0.001 0.000 0.250 158 T C 0.892 175.355 174.700 -0.395 0.000 1.041 158 T CA 0.203 62.138 62.100 -0.277 0.000 1.010 158 T CB -0.115 68.651 68.868 -0.171 0.000 1.003 158 T HN 1.137 nan 8.240 nan 0.000 0.499 159 G N -0.071 108.195 108.800 -0.889 0.000 2.342 159 G HA2 0.433 4.392 3.960 -0.001 0.000 0.220 159 G HA3 0.433 4.392 3.960 -0.001 0.000 0.220 159 G C 0.113 174.798 174.900 -0.359 0.000 1.243 159 G CA -0.212 44.564 45.100 -0.541 0.000 1.083 159 G HN 1.790 nan 8.290 nan 0.000 0.500 160 G N -0.967 107.746 108.800 -0.145 0.000 2.447 160 G HA2 0.259 4.218 3.960 -0.001 0.000 0.220 160 G HA3 0.259 4.218 3.960 -0.001 0.000 0.220 160 G C -0.641 174.244 174.900 -0.025 0.000 1.261 160 G CA 0.328 45.376 45.100 -0.087 0.000 1.000 160 G HN 1.629 nan 8.290 nan 0.000 0.515 161 N N 0.787 119.479 118.700 -0.013 0.000 2.422 161 N HA 0.519 5.258 4.740 -0.001 0.000 0.264 161 N C 0.094 175.624 175.510 0.034 0.000 1.063 161 N CA 0.502 53.564 53.050 0.020 0.000 0.959 161 N CB 1.435 39.930 38.487 0.014 0.000 1.087 161 N HN 1.420 nan 8.380 nan 0.000 0.483 162 V N -0.527 119.429 119.914 0.070 0.000 2.638 162 V HA 0.561 4.681 4.120 -0.001 0.000 0.306 162 V C -0.637 175.512 176.094 0.091 0.000 1.052 162 V CA -1.041 61.313 62.300 0.089 0.000 0.885 162 V CB 2.385 34.298 31.823 0.150 0.000 0.999 162 V HN 0.291 nan 8.190 nan 0.000 0.424 163 D N 2.275 122.718 120.400 0.071 0.000 2.229 163 D HA 0.720 5.359 4.640 -0.001 0.000 0.249 163 D C -0.681 175.657 176.300 0.064 0.000 1.027 163 D CA -0.154 53.886 54.000 0.066 0.000 0.923 163 D CB 2.580 43.404 40.800 0.040 0.000 1.174 163 D HN 0.650 nan 8.370 nan 0.000 0.443 164 V N 1.167 121.122 119.914 0.068 0.000 2.851 164 V HA 0.166 4.285 4.120 -0.001 0.000 0.307 164 V C -1.426 174.694 176.094 0.043 0.000 1.129 164 V CA -0.818 61.519 62.300 0.061 0.000 0.932 164 V CB 2.369 34.252 31.823 0.101 0.000 1.024 164 V HN 0.429 nan 8.190 nan 0.000 0.426 165 D N 3.874 124.254 120.400 -0.034 0.000 2.312 165 D HA 0.397 5.037 4.640 -0.001 0.000 0.252 165 D C 0.724 177.079 176.300 0.092 0.000 1.150 165 D CA 0.711 54.638 54.000 -0.121 0.000 0.870 165 D CB 1.898 42.298 40.800 -0.667 0.000 1.153 165 D HN 0.790 nan 8.370 nan 0.000 0.457 166 G N 1.547 110.412 108.800 0.108 0.000 3.453 166 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.263 166 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.263 166 G C 1.188 176.177 174.900 0.148 0.000 1.060 166 G CA 0.233 45.429 45.100 0.160 0.000 0.793 166 G HN 0.461 nan 8.290 nan 0.000 0.532 167 S N -0.694 115.092 115.700 0.143 0.000 2.496 167 S HA 0.053 4.522 4.470 -0.001 0.000 0.224 167 S C 1.817 176.537 174.600 0.199 0.000 0.996 167 S CA 0.896 59.180 58.200 0.140 0.000 0.927 167 S CB 0.281 63.537 63.200 0.094 0.000 0.774 167 S HN 0.018 nan 8.310 nan 0.000 0.524 168 V N -0.075 120.014 119.914 0.293 0.000 3.048 168 V HA 0.386 4.505 4.120 -0.001 0.000 0.241 168 V C 0.840 177.007 176.094 0.122 0.000 1.129 168 V CA 0.783 63.263 62.300 0.301 0.000 1.128 168 V CB 0.711 32.787 31.823 0.421 0.000 0.849 168 V HN 0.530 nan 8.190 nan 0.000 0.475 169 S N -0.931 114.760 115.700 -0.016 0.000 2.536 169 S HA 0.335 4.804 4.470 -0.001 0.000 0.271 169 S C 0.770 175.188 174.600 -0.303 0.000 1.134 169 S CA 0.176 58.166 58.200 -0.349 0.000 0.897 169 S CB 2.070 64.686 63.200 -0.974 0.000 1.094 169 S HN 0.353 nan 8.310 nan 0.000 0.473 170 S N 3.057 118.630 115.700 -0.211 0.000 2.527 170 S HA 0.015 4.485 4.470 -0.001 0.000 0.222 170 S C 1.283 175.783 174.600 -0.166 0.000 0.985 170 S CA 0.229 58.373 58.200 -0.093 0.000 0.921 170 S CB -0.315 62.897 63.200 0.020 0.000 0.772 170 S HN 0.760 nan 8.310 nan 0.000 0.529 171 Q N 0.023 119.609 119.800 -0.357 0.000 2.224 171 Q HA -0.007 4.332 4.340 -0.001 0.000 0.203 171 Q C 1.241 177.169 176.000 -0.121 0.000 0.970 171 Q CA 1.225 56.859 55.803 -0.281 0.000 0.865 171 Q CB -0.362 28.169 28.738 -0.346 0.000 0.922 171 Q HN 0.636 nan 8.270 nan 0.000 0.445 172 F N 0.358 120.302 119.950 -0.010 0.000 2.113 172 F HA -0.172 4.354 4.527 -0.001 0.000 0.297 172 F C 2.080 177.856 175.800 -0.039 0.000 1.103 172 F CA 0.539 58.532 58.000 -0.011 0.000 1.248 172 F CB -1.072 37.953 39.000 0.042 0.000 0.999 172 F HN 0.086 nan 8.300 nan 0.000 0.475 173 L N -0.071 121.230 121.223 0.131 0.000 2.046 173 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 173 L C 2.243 179.064 176.870 -0.081 0.000 1.077 173 L CA 2.068 56.901 54.840 -0.012 0.000 0.747 173 L CB -1.396 40.626 42.059 -0.062 0.000 0.896 173 L HN 0.132 nan 8.230 nan 0.000 0.432 174 T N -0.073 114.446 114.554 -0.058 0.000 2.684 174 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 174 T C 1.888 176.551 174.700 -0.060 0.000 1.036 174 T CA 1.604 63.668 62.100 -0.061 0.000 1.148 174 T CB -0.516 68.329 68.868 -0.038 0.000 0.863 174 T HN 0.583 nan 8.240 nan 0.000 0.436 175 A N 0.835 123.632 122.820 -0.038 0.000 1.902 175 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 175 A C 2.298 179.825 177.584 -0.094 0.000 1.181 175 A CA 1.245 53.250 52.037 -0.054 0.000 0.623 175 A CB -0.773 18.218 19.000 -0.016 0.000 0.818 175 A HN 0.497 nan 8.150 nan 0.000 0.443 176 L N -0.814 120.357 121.223 -0.087 0.000 2.056 176 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 176 L C 2.565 179.376 176.870 -0.098 0.000 1.078 176 L CA 0.994 55.757 54.840 -0.129 0.000 0.749 176 L CB -0.533 41.486 42.059 -0.066 0.000 0.901 176 L HN 0.362 nan 8.230 nan 0.000 0.433 177 L N -0.899 120.267 121.223 -0.095 0.000 2.042 177 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 177 L C 2.610 179.482 176.870 0.004 0.000 1.076 177 L CA 1.478 56.279 54.840 -0.066 0.000 0.749 177 L CB -0.351 41.631 42.059 -0.128 0.000 0.893 177 L HN 0.308 nan 8.230 nan 0.000 0.432 178 M N -1.545 118.049 119.600 -0.011 0.000 2.296 178 M HA -0.128 4.351 4.480 -0.001 0.000 0.265 178 M C 2.071 178.430 176.300 0.098 0.000 1.064 178 M CA 1.505 56.832 55.300 0.046 0.000 1.109 178 M CB -0.416 32.147 32.600 -0.062 0.000 1.396 178 M HN 0.171 nan 8.290 nan 0.000 0.430 179 T N 0.436 114.979 114.554 -0.018 0.000 2.894 179 T HA 0.107 4.457 4.350 -0.001 0.000 0.258 179 T C 1.996 176.688 174.700 -0.013 0.000 1.043 179 T CA 1.137 63.200 62.100 -0.061 0.000 1.141 179 T CB -0.179 68.534 68.868 -0.258 0.000 0.873 179 T HN 0.436 nan 8.240 nan 0.000 0.449 180 A N 2.271 125.091 122.820 -0.000 0.000 1.986 180 A HA -0.043 4.276 4.320 -0.001 0.000 0.220 180 A C -0.014 177.638 177.584 0.112 0.000 1.171 180 A CA 1.344 53.465 52.037 0.141 0.000 0.640 180 A CB -1.561 17.536 19.000 0.162 0.000 0.811 180 A HN 0.371 nan 8.150 nan 0.000 0.451 181 P HA -0.091 nan 4.420 nan 0.000 0.220 181 P C 0.898 178.164 177.300 -0.057 0.000 1.148 181 P CA 0.692 63.764 63.100 -0.047 0.000 0.803 181 P CB 0.029 31.617 31.700 -0.185 0.000 0.782 182 L N -1.912 119.302 121.223 -0.016 0.000 2.592 182 L HA 0.215 4.554 4.340 -0.001 0.000 0.227 182 L C 1.065 177.982 176.870 0.079 0.000 1.127 182 L CA -0.407 54.443 54.840 0.017 0.000 0.884 182 L CB -1.429 40.657 42.059 0.045 0.000 1.065 182 L HN -0.188 nan 8.230 nan 0.000 0.457 183 A N 0.382 123.277 122.820 0.125 0.000 2.340 183 A HA 0.450 4.769 4.320 -0.001 0.000 0.268 183 A C -1.234 176.397 177.584 0.078 0.000 1.100 183 A CA -0.881 51.255 52.037 0.164 0.000 0.803 183 A CB 0.017 19.192 19.000 0.291 0.000 1.043 183 A HN 0.084 nan 8.150 nan 0.000 0.488 184 P HA -0.093 nan 4.420 nan 0.000 0.218 184 P C 0.134 177.437 177.300 0.005 0.000 1.149 184 P CA 1.137 64.251 63.100 0.022 0.000 0.817 184 P CB 0.220 31.929 31.700 0.015 0.000 0.785 185 E N 0.264 120.456 120.200 -0.013 0.000 2.227 185 E HA 0.223 4.572 4.350 -0.001 0.000 0.268 185 E C -0.352 176.245 176.600 -0.005 0.000 0.990 185 E CA -0.990 55.396 56.400 -0.022 0.000 0.856 185 E CB 0.607 30.274 29.700 -0.055 0.000 1.159 185 E HN -0.001 nan 8.360 nan 0.000 0.401 186 D N 1.116 121.517 120.400 0.001 0.000 2.382 186 D HA 0.137 4.777 4.640 -0.001 0.000 0.240 186 D C -0.523 175.791 176.300 0.024 0.000 1.146 186 D CA 0.489 54.501 54.000 0.019 0.000 0.897 186 D CB 0.864 41.674 40.800 0.016 0.000 1.197 186 D HN 0.170 nan 8.370 nan 0.000 0.432 187 T N 0.259 114.849 114.554 0.060 0.000 2.861 187 T HA 0.467 4.816 4.350 -0.001 0.000 0.287 187 T C -0.504 174.254 174.700 0.096 0.000 1.003 187 T CA -0.674 61.477 62.100 0.085 0.000 0.977 187 T CB 1.665 70.634 68.868 0.169 0.000 0.996 187 T HN -0.017 nan 8.240 nan 0.000 0.448 188 V N 4.162 124.130 119.914 0.091 0.000 2.376 188 V HA 0.453 4.573 4.120 -0.001 0.000 0.287 188 V C -0.362 175.810 176.094 0.130 0.000 1.015 188 V CA -0.738 61.623 62.300 0.101 0.000 0.834 188 V CB 1.049 32.911 31.823 0.066 0.000 1.001 188 V HN 0.784 nan 8.190 nan 0.000 0.428 189 I N 5.557 126.238 120.570 0.185 0.000 2.304 189 I HA 0.495 4.665 4.170 -0.001 0.000 0.291 189 I C 0.321 176.581 176.117 0.238 0.000 1.018 189 I CA -0.332 61.090 61.300 0.203 0.000 1.260 189 I CB 0.891 39.014 38.000 0.205 0.000 1.390 189 I HN 0.366 nan 8.210 nan 0.000 0.475 190 R N 6.958 127.560 120.500 0.169 0.000 2.295 190 R HA 0.437 4.776 4.340 -0.001 0.000 0.324 190 R C -0.784 175.606 176.300 0.151 0.000 0.968 190 R CA -0.922 55.266 56.100 0.147 0.000 0.837 190 R CB 1.187 31.541 30.300 0.090 0.000 1.133 190 R HN 0.459 nan 8.270 nan 0.000 0.450 191 I N 5.471 126.150 120.570 0.183 0.000 2.471 191 I HA 0.046 4.216 4.170 -0.001 0.000 0.286 191 I C 1.615 177.793 176.117 0.100 0.000 1.079 191 I CA 0.087 61.485 61.300 0.164 0.000 1.398 191 I CB 0.924 39.057 38.000 0.222 0.000 1.403 191 I HN 0.482 nan 8.210 nan 0.000 0.530 192 K N 3.870 124.309 120.400 0.065 0.000 2.026 192 K HA -0.064 4.255 4.320 -0.001 0.000 0.208 192 K C 1.279 177.900 176.600 0.035 0.000 1.048 192 K CA 1.421 57.729 56.287 0.034 0.000 0.929 192 K CB 0.172 32.670 32.500 -0.004 0.000 0.713 192 K HN 0.904 nan 8.250 nan 0.000 0.439 193 G N 0.043 108.869 108.800 0.044 0.000 3.551 193 G HA2 0.048 4.008 3.960 -0.001 0.000 0.174 193 G HA3 0.048 4.008 3.960 -0.001 0.000 0.174 193 G C -1.169 173.768 174.900 0.063 0.000 1.280 193 G CA -0.495 44.631 45.100 0.043 0.000 1.236 193 G HN -0.023 nan 8.290 nan 0.000 0.731 194 D N 0.403 120.838 120.400 0.057 0.000 2.357 194 D HA 0.487 5.127 4.640 -0.001 0.000 0.242 194 D C -0.594 175.761 176.300 0.091 0.000 1.153 194 D CA 0.157 54.198 54.000 0.068 0.000 0.918 194 D CB 2.093 42.928 40.800 0.058 0.000 1.181 194 D HN 0.220 nan 8.370 nan 0.000 0.435 195 L N 1.907 123.189 121.223 0.098 0.000 2.376 195 L HA 0.349 4.688 4.340 -0.001 0.000 0.275 195 L C -0.674 176.253 176.870 0.094 0.000 0.987 195 L CA -0.805 54.105 54.840 0.116 0.000 0.828 195 L CB 1.450 43.604 42.059 0.158 0.000 1.249 195 L HN 0.212 nan 8.230 nan 0.000 0.409 196 V N 1.631 121.604 119.914 0.098 0.000 3.109 196 V HA 0.660 4.779 4.120 -0.001 0.000 0.317 196 V C 0.757 176.916 176.094 0.107 0.000 1.074 196 V CA -0.117 62.241 62.300 0.097 0.000 1.033 196 V CB 1.183 33.069 31.823 0.104 0.000 1.111 196 V HN 0.926 nan 8.190 nan 0.000 0.458 197 S N -0.282 115.500 115.700 0.137 0.000 3.549 197 S HA -0.232 4.237 4.470 -0.001 0.000 0.366 197 S C 1.238 175.971 174.600 0.222 0.000 1.012 197 S CA 1.349 59.683 58.200 0.224 0.000 1.141 197 S CB -1.519 61.806 63.200 0.209 0.000 0.910 197 S HN 1.132 nan 8.310 nan 0.000 0.471 198 K N 1.603 122.072 120.400 0.115 0.000 2.113 198 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 198 K C -1.063 175.565 176.600 0.047 0.000 1.047 198 K CA 1.822 58.137 56.287 0.046 0.000 0.928 198 K CB -0.505 31.930 32.500 -0.107 0.000 0.716 198 K HN 0.375 nan 8.250 nan 0.000 0.446 199 P HA -0.134 nan 4.420 nan 0.000 0.221 199 P C 0.234 177.472 177.300 -0.104 0.000 1.145 199 P CA 1.096 64.152 63.100 -0.073 0.000 0.795 199 P CB -0.027 31.577 31.700 -0.160 0.000 0.775 200 Y N -1.353 118.975 120.300 0.047 0.000 2.439 200 Y HA -0.090 4.460 4.550 -0.001 0.000 0.292 200 Y C 2.155 178.084 175.900 0.047 0.000 1.130 200 Y CA 0.371 58.492 58.100 0.035 0.000 1.254 200 Y CB -0.602 37.861 38.460 0.006 0.000 1.000 200 Y HN -0.076 nan 8.280 nan 0.000 0.554 201 I N -0.134 120.557 120.570 0.202 0.000 2.353 201 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 201 I C 1.605 177.835 176.117 0.188 0.000 1.119 201 I CA 1.230 62.639 61.300 0.183 0.000 1.417 201 I CB -1.001 37.161 38.000 0.269 0.000 1.078 201 I HN 0.239 nan 8.210 nan 0.000 0.421 202 D N 0.923 121.440 120.400 0.196 0.000 2.144 202 D HA -0.109 4.531 4.640 -0.001 0.000 0.199 202 D C 2.372 178.736 176.300 0.107 0.000 0.984 202 D CA 1.028 55.128 54.000 0.166 0.000 0.834 202 D CB 0.029 40.913 40.800 0.139 0.000 0.955 202 D HN 0.323 nan 8.370 nan 0.000 0.465 203 I N 0.891 121.510 120.570 0.080 0.000 2.226 203 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 203 I C 2.309 178.479 176.117 0.089 0.000 1.100 203 I CA 1.030 62.377 61.300 0.077 0.000 1.374 203 I CB -0.402 37.644 38.000 0.077 0.000 1.057 203 I HN -0.034 nan 8.210 nan 0.000 0.413 204 T N 1.501 116.107 114.554 0.087 0.000 2.684 204 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 204 T C 1.956 176.695 174.700 0.065 0.000 1.036 204 T CA 1.329 63.462 62.100 0.055 0.000 1.148 204 T CB -0.347 68.541 68.868 0.033 0.000 0.863 204 T HN 0.241 nan 8.240 nan 0.000 0.436 205 L N 1.391 122.665 121.223 0.085 0.000 2.083 205 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 205 L C 2.760 179.692 176.870 0.103 0.000 1.083 205 L CA 0.921 55.819 54.840 0.097 0.000 0.752 205 L CB -0.611 41.514 42.059 0.110 0.000 0.899 205 L HN 0.298 nan 8.230 nan 0.000 0.433 206 N N 0.648 119.409 118.700 0.102 0.000 2.084 206 N HA -0.177 4.562 4.740 -0.001 0.000 0.190 206 N C 1.867 177.453 175.510 0.126 0.000 1.030 206 N CA 1.327 54.441 53.050 0.108 0.000 0.849 206 N CB 0.035 38.585 38.487 0.106 0.000 1.012 206 N HN 0.182 nan 8.380 nan 0.000 0.423 207 L N 0.902 122.196 121.223 0.118 0.000 2.083 207 L HA -0.055 4.285 4.340 -0.001 0.000 0.209 207 L C 2.460 179.441 176.870 0.184 0.000 1.083 207 L CA 1.056 55.972 54.840 0.125 0.000 0.752 207 L CB -0.938 41.146 42.059 0.040 0.000 0.899 207 L HN 0.292 nan 8.230 nan 0.000 0.433 208 M N -0.695 118.989 119.600 0.140 0.000 2.159 208 M HA -0.245 4.234 4.480 -0.001 0.000 0.263 208 M C 2.239 178.698 176.300 0.265 0.000 1.063 208 M CA 1.574 57.010 55.300 0.226 0.000 1.110 208 M CB -0.269 32.461 32.600 0.216 0.000 1.374 208 M HN 0.110 nan 8.290 nan 0.000 0.411 209 K N -0.267 120.238 120.400 0.175 0.000 2.057 209 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 209 K C 1.732 178.397 176.600 0.109 0.000 1.050 209 K CA 1.625 57.992 56.287 0.133 0.000 0.935 209 K CB -0.041 32.517 32.500 0.096 0.000 0.715 209 K HN 0.201 nan 8.250 nan 0.000 0.439 210 T N 0.465 115.074 114.554 0.092 0.000 2.759 210 T HA -0.134 4.215 4.350 -0.001 0.000 0.269 210 T C 0.936 175.524 174.700 -0.187 0.000 1.042 210 T CA 1.311 63.388 62.100 -0.039 0.000 1.140 210 T CB -0.212 68.604 68.868 -0.087 0.000 0.864 210 T HN 0.179 nan 8.240 nan 0.000 0.455 211 F N 0.715 120.672 119.950 0.012 0.000 2.676 211 F HA 0.380 4.907 4.527 -0.001 0.000 0.300 211 F C 1.708 177.630 175.800 0.204 0.000 1.160 211 F CA -0.102 57.943 58.000 0.074 0.000 1.401 211 F CB -0.244 38.739 39.000 -0.028 0.000 1.037 211 F HN 0.267 nan 8.300 nan 0.000 0.522 212 G N 0.248 109.171 108.800 0.205 0.000 2.136 212 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.242 212 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.242 212 G C -0.321 174.651 174.900 0.120 0.000 0.989 212 G CA 0.070 45.256 45.100 0.143 0.000 0.682 212 G HN 0.186 nan 8.290 nan 0.000 0.522 213 V N 0.165 120.180 119.914 0.169 0.000 2.638 213 V HA 0.678 4.797 4.120 -0.001 0.000 0.306 213 V C -0.108 176.047 176.094 0.103 0.000 1.052 213 V CA -0.808 61.546 62.300 0.089 0.000 0.885 213 V CB 1.952 33.788 31.823 0.021 0.000 0.999 213 V HN 0.365 nan 8.190 nan 0.000 0.424 214 E N 3.453 123.689 120.200 0.061 0.000 2.312 214 E HA 0.771 5.120 4.350 -0.001 0.000 0.267 214 E C -1.255 175.379 176.600 0.056 0.000 0.894 214 E CA -0.746 55.691 56.400 0.063 0.000 0.773 214 E CB 3.062 32.789 29.700 0.045 0.000 1.241 214 E HN 0.659 nan 8.360 nan 0.000 0.432 215 I N -2.557 118.055 120.570 0.069 0.000 3.264 215 I HA 0.454 4.623 4.170 -0.001 0.000 0.315 215 I C -0.650 175.502 176.117 0.059 0.000 1.154 215 I CA -0.907 60.440 61.300 0.077 0.000 0.962 215 I CB 1.781 39.856 38.000 0.124 0.000 1.265 215 I HN 0.349 nan 8.210 nan 0.000 0.463 216 E N 2.311 122.541 120.200 0.049 0.000 2.046 216 E HA 0.206 4.556 4.350 -0.001 0.000 0.279 216 E C -1.087 175.470 176.600 -0.071 0.000 0.989 216 E CA -0.464 55.931 56.400 -0.009 0.000 0.798 216 E CB 0.505 30.197 29.700 -0.013 0.000 1.086 216 E HN 0.602 nan 8.360 nan 0.000 0.399 217 N N 4.415 123.021 118.700 -0.156 0.000 2.420 217 N HA 0.027 4.766 4.740 -0.001 0.000 0.249 217 N C -1.195 174.049 175.510 -0.444 0.000 1.033 217 N CA -0.105 52.684 53.050 -0.435 0.000 0.944 217 N CB 0.864 39.114 38.487 -0.396 0.000 1.113 217 N HN 0.466 nan 8.380 nan 0.000 0.502 218 Q N 3.000 122.512 119.800 -0.480 0.000 2.571 218 Q HA 0.171 4.511 4.340 -0.001 0.000 0.222 218 Q C -0.681 175.250 176.000 -0.115 0.000 1.167 218 Q CA -0.556 55.129 55.803 -0.197 0.000 0.966 218 Q CB 0.065 28.736 28.738 -0.112 0.000 1.274 218 Q HN 0.630 nan 8.270 nan 0.000 0.552 219 H N 0.237 119.167 119.070 -0.234 0.000 2.731 219 H HA -0.256 4.300 4.556 -0.001 0.000 0.305 219 H C -0.835 174.546 175.328 0.087 0.000 1.132 219 H CA 1.061 57.085 56.048 -0.039 0.000 1.148 219 H CB -2.282 27.484 29.762 0.005 0.000 1.379 219 H HN 0.796 nan 8.280 nan 0.000 0.398 220 Y N -2.824 117.369 120.300 -0.178 0.000 4.324 220 Y HA -0.397 4.152 4.550 -0.001 0.000 0.224 220 Y C 1.601 177.514 175.900 0.022 0.000 1.113 220 Y CA 1.357 59.420 58.100 -0.062 0.000 1.887 220 Y CB -1.370 37.177 38.460 0.146 0.000 1.602 220 Y HN 0.552 nan 8.280 nan 0.000 0.654 221 Q N -0.432 119.367 119.800 -0.002 0.000 2.423 221 Q HA 0.157 4.497 4.340 -0.001 0.000 0.231 221 Q C 0.606 176.625 176.000 0.030 0.000 0.894 221 Q CA 0.711 56.556 55.803 0.071 0.000 0.938 221 Q CB 1.042 29.809 28.738 0.048 0.000 1.079 221 Q HN 0.686 nan 8.270 nan 0.000 0.552 222 Q N -0.565 119.122 119.800 -0.187 0.000 2.353 222 Q HA 0.449 4.789 4.340 -0.001 0.000 0.275 222 Q C -1.842 173.928 176.000 -0.383 0.000 1.029 222 Q CA -0.325 55.417 55.803 -0.101 0.000 0.848 222 Q CB 1.667 30.383 28.738 -0.037 0.000 1.390 222 Q HN -0.091 nan 8.270 nan 0.000 0.401 223 F N 1.880 121.847 119.950 0.030 0.000 2.493 223 F HA 0.496 5.023 4.527 -0.001 0.000 0.329 223 F C -0.533 175.282 175.800 0.025 0.000 1.126 223 F CA -0.839 57.170 58.000 0.015 0.000 0.937 223 F CB 1.982 40.995 39.000 0.022 0.000 1.146 223 F HN 0.223 nan 8.300 nan 0.000 0.442 224 V N 4.702 124.696 119.914 0.134 0.000 2.350 224 V HA 0.502 4.621 4.120 -0.001 0.000 0.276 224 V C -0.411 175.742 176.094 0.099 0.000 1.028 224 V CA -0.694 61.662 62.300 0.093 0.000 0.860 224 V CB 1.363 33.210 31.823 0.040 0.000 0.990 224 V HN 0.519 nan 8.190 nan 0.000 0.453 225 V N 5.436 125.410 119.914 0.099 0.000 2.448 225 V HA 0.433 4.552 4.120 -0.001 0.000 0.295 225 V C 0.056 176.184 176.094 0.056 0.000 1.025 225 V CA -1.124 61.226 62.300 0.083 0.000 0.859 225 V CB 1.763 33.646 31.823 0.101 0.000 0.988 225 V HN 0.779 nan 8.190 nan 0.000 0.431 226 K N 2.834 123.255 120.400 0.035 0.000 2.205 226 K HA 0.557 4.876 4.320 -0.001 0.000 0.279 226 K C 0.640 177.249 176.600 0.016 0.000 1.027 226 K CA -0.141 56.158 56.287 0.020 0.000 0.932 226 K CB 1.536 34.041 32.500 0.008 0.000 1.032 226 K HN 0.902 nan 8.250 nan 0.000 0.466 227 G N -0.109 108.701 108.800 0.018 0.000 2.588 227 G HA2 0.397 4.356 3.960 -0.001 0.000 0.281 227 G HA3 0.397 4.356 3.960 -0.001 0.000 0.281 227 G C 0.597 175.498 174.900 0.002 0.000 1.236 227 G CA -0.148 44.963 45.100 0.019 0.000 0.969 227 G HN 0.754 nan 8.290 nan 0.000 0.504 228 G N -1.633 107.170 108.800 0.005 0.000 2.179 228 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.257 228 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.257 228 G C 0.413 175.300 174.900 -0.022 0.000 1.010 228 G CA 0.870 45.969 45.100 -0.001 0.000 0.736 228 G HN 0.768 nan 8.290 nan 0.000 0.513 229 Q N -0.515 119.254 119.800 -0.052 0.000 2.237 229 Q HA 0.714 5.054 4.340 -0.001 0.000 0.219 229 Q C -0.135 175.798 176.000 -0.112 0.000 0.999 229 Q CA -0.167 55.579 55.803 -0.096 0.000 0.959 229 Q CB 1.313 29.961 28.738 -0.149 0.000 1.173 229 Q HN 0.257 nan 8.270 nan 0.000 0.527 230 S N -0.343 115.279 115.700 -0.130 0.000 2.540 230 S HA 0.437 4.906 4.470 -0.001 0.000 0.275 230 S C -1.581 172.987 174.600 -0.053 0.000 1.123 230 S CA -0.684 57.490 58.200 -0.043 0.000 0.907 230 S CB 0.661 63.861 63.200 0.001 0.000 1.081 230 S HN 0.326 nan 8.310 nan 0.000 0.476 231 Y N 1.819 122.226 120.300 0.178 0.000 2.301 231 Y HA 0.474 5.023 4.550 -0.001 0.000 0.325 231 Y C 0.735 176.785 175.900 0.251 0.000 1.203 231 Y CA -0.235 57.979 58.100 0.190 0.000 1.255 231 Y CB 0.767 39.317 38.460 0.149 0.000 1.232 231 Y HN 0.389 nan 8.280 nan 0.000 0.501 232 Q N 1.061 121.098 119.800 0.395 0.000 2.356 232 Q HA 0.244 4.584 4.340 -0.001 0.000 0.270 232 Q C -0.491 175.632 176.000 0.205 0.000 1.058 232 Q CA -0.825 55.134 55.803 0.260 0.000 0.802 232 Q CB 2.291 31.106 28.738 0.128 0.000 1.303 232 Q HN 0.692 nan 8.270 nan 0.000 0.444 233 S N 3.143 118.944 115.700 0.168 0.000 2.546 233 S HA 0.099 4.568 4.470 -0.001 0.000 0.290 233 S C -1.356 173.180 174.600 -0.106 0.000 1.290 233 S CA -0.598 57.634 58.200 0.054 0.000 1.069 233 S CB 0.352 63.603 63.200 0.086 0.000 0.846 233 S HN 0.400 nan 8.310 nan 0.000 0.495 234 P HA 0.252 nan 4.420 nan 0.000 0.255 234 P C 1.050 178.290 177.300 -0.101 0.000 1.248 234 P CA 0.706 63.656 63.100 -0.251 0.000 0.807 234 P CB -0.374 31.054 31.700 -0.452 0.000 1.150 235 G N 0.886 109.652 108.800 -0.057 0.000 2.728 235 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.269 235 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.269 235 G C -0.056 174.858 174.900 0.023 0.000 1.334 235 G CA 0.217 45.316 45.100 -0.002 0.000 0.974 235 G HN 0.524 nan 8.290 nan 0.000 0.550 236 T N -1.545 113.029 114.554 0.034 0.000 2.837 236 T HA 0.600 4.949 4.350 -0.001 0.000 0.285 236 T C -0.777 173.985 174.700 0.103 0.000 0.984 236 T CA 0.126 62.261 62.100 0.059 0.000 1.049 236 T CB 2.190 71.077 68.868 0.032 0.000 0.947 236 T HN 1.440 nan 8.240 nan 0.000 0.472 237 Y N 2.853 123.137 120.300 -0.025 0.000 2.373 237 Y HA 0.573 5.123 4.550 -0.001 0.000 0.336 237 Y C -1.492 174.408 175.900 0.000 0.000 0.979 237 Y CA -1.820 56.264 58.100 -0.027 0.000 1.080 237 Y CB 1.630 40.074 38.460 -0.028 0.000 1.190 237 Y HN 0.830 nan 8.280 nan 0.000 0.446 238 L N 7.375 128.262 121.223 -0.560 0.000 2.257 238 L HA 0.572 4.911 4.340 -0.001 0.000 0.290 238 L C -1.232 175.305 176.870 -0.555 0.000 1.044 238 L CA -0.449 54.154 54.840 -0.395 0.000 0.810 238 L CB 0.820 42.724 42.059 -0.259 0.000 1.193 238 L HN 0.497 nan 8.230 nan 0.000 0.425 239 V N 5.451 125.229 119.914 -0.227 0.000 2.508 239 V HA 0.148 4.268 4.120 -0.001 0.000 0.281 239 V C 0.668 176.716 176.094 -0.077 0.000 1.041 239 V CA -0.541 61.714 62.300 -0.075 0.000 1.016 239 V CB 0.543 32.401 31.823 0.058 0.000 0.984 239 V HN 0.757 nan 8.190 nan 0.000 0.478 240 E N 2.768 122.938 120.200 -0.051 0.000 2.418 240 E HA 0.226 4.575 4.350 -0.001 0.000 0.261 240 E C 0.764 177.354 176.600 -0.017 0.000 1.070 240 E CA 0.217 56.599 56.400 -0.031 0.000 0.931 240 E CB 0.622 30.321 29.700 -0.001 0.000 0.954 240 E HN 0.874 nan 8.360 nan 0.000 0.439 241 G N 1.516 110.305 108.800 -0.017 0.000 2.614 241 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.239 241 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.239 241 G C -0.272 174.615 174.900 -0.021 0.000 1.240 241 G CA -0.428 44.658 45.100 -0.023 0.000 0.842 241 G HN 0.503 nan 8.290 nan 0.000 0.584 242 D N 1.040 121.411 120.400 -0.049 0.000 2.336 242 D HA 0.296 4.935 4.640 -0.001 0.000 0.249 242 D C 1.274 177.555 176.300 -0.032 0.000 1.213 242 D CA 0.052 54.026 54.000 -0.042 0.000 0.870 242 D CB 1.380 42.131 40.800 -0.082 0.000 1.076 242 D HN 0.272 nan 8.370 nan 0.000 0.483 243 A N 3.126 125.934 122.820 -0.021 0.000 2.066 243 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 243 A C 2.149 179.665 177.584 -0.113 0.000 1.157 243 A CA 0.924 52.941 52.037 -0.034 0.000 0.670 243 A CB 0.113 19.111 19.000 -0.004 0.000 0.804 243 A HN 0.539 nan 8.150 nan 0.000 0.453 244 S N 0.034 115.669 115.700 -0.107 0.000 2.377 244 S HA -0.077 4.393 4.470 -0.001 0.000 0.223 244 S C 2.183 176.628 174.600 -0.259 0.000 1.030 244 S CA 1.244 59.321 58.200 -0.205 0.000 0.970 244 S CB -0.227 62.923 63.200 -0.084 0.000 0.830 244 S HN 0.614 nan 8.310 nan 0.000 0.473 245 S N 2.058 117.724 115.700 -0.057 0.000 2.399 245 S HA -0.020 4.450 4.470 -0.001 0.000 0.231 245 S C 2.143 176.778 174.600 0.058 0.000 1.022 245 S CA 0.901 59.183 58.200 0.137 0.000 0.983 245 S CB -0.414 62.768 63.200 -0.030 0.000 0.803 245 S HN 0.598 nan 8.310 nan 0.000 0.480 246 A N 1.830 124.629 122.820 -0.035 0.000 2.015 246 A HA -0.065 4.255 4.320 -0.001 0.000 0.219 246 A C 2.308 179.764 177.584 -0.213 0.000 1.163 246 A CA 1.601 53.658 52.037 0.035 0.000 0.646 246 A CB -0.862 18.163 19.000 0.043 0.000 0.806 246 A HN 0.614 nan 8.150 nan 0.000 0.448 247 S N -0.630 114.698 115.700 -0.619 0.000 2.387 247 S HA -0.266 4.203 4.470 -0.001 0.000 0.230 247 S C 1.812 175.938 174.600 -0.791 0.000 1.035 247 S CA 1.677 59.215 58.200 -1.104 0.000 1.014 247 S CB -0.934 61.097 63.200 -1.949 0.000 0.836 247 S HN 0.581 nan 8.310 nan 0.000 0.466 248 Y N 1.152 121.174 120.300 -0.464 0.000 2.181 248 Y HA 0.073 4.623 4.550 -0.001 0.000 0.288 248 Y C 2.156 177.902 175.900 -0.255 0.000 1.146 248 Y CA 0.763 58.622 58.100 -0.401 0.000 1.164 248 Y CB -0.977 37.165 38.460 -0.531 0.000 0.982 248 Y HN 0.258 nan 8.280 nan 0.000 0.515 249 F N -0.884 119.176 119.950 0.184 0.000 2.234 249 F HA -0.067 4.460 4.527 -0.001 0.000 0.296 249 F C 2.106 177.951 175.800 0.075 0.000 1.089 249 F CA 0.628 58.698 58.000 0.117 0.000 1.343 249 F CB -1.216 37.848 39.000 0.106 0.000 1.040 249 F HN -0.029 nan 8.300 nan 0.000 0.498 250 L N -0.296 121.058 121.223 0.218 0.000 2.056 250 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 250 L C 2.716 179.689 176.870 0.172 0.000 1.078 250 L CA 1.171 56.117 54.840 0.177 0.000 0.749 250 L CB -1.047 41.134 42.059 0.203 0.000 0.901 250 L HN 0.144 nan 8.230 nan 0.000 0.433 251 A N 0.123 123.079 122.820 0.227 0.000 1.933 251 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 251 A C 2.551 180.180 177.584 0.076 0.000 1.175 251 A CA 1.623 53.769 52.037 0.182 0.000 0.628 251 A CB -0.670 18.477 19.000 0.245 0.000 0.814 251 A HN 0.394 nan 8.150 nan 0.000 0.444 252 A N -0.072 122.801 122.820 0.087 0.000 1.908 252 A HA 0.091 4.411 4.320 -0.001 0.000 0.218 252 A C 2.479 180.065 177.584 0.003 0.000 1.181 252 A CA 2.239 54.299 52.037 0.039 0.000 0.627 252 A CB -0.949 18.120 19.000 0.115 0.000 0.818 252 A HN 1.069 nan 8.150 nan 0.000 0.445 253 A N -0.385 122.458 122.820 0.038 0.000 1.929 253 A HA 0.251 4.570 4.320 -0.001 0.000 0.216 253 A C 2.462 180.038 177.584 -0.013 0.000 1.176 253 A CA 1.765 53.808 52.037 0.010 0.000 0.628 253 A CB -0.907 18.107 19.000 0.024 0.000 0.816 253 A HN 1.067 nan 8.150 nan 0.000 0.444 254 A N -0.309 122.507 122.820 -0.007 0.000 1.972 254 A HA -0.038 4.282 4.320 -0.001 0.000 0.219 254 A C 2.035 179.592 177.584 -0.045 0.000 1.169 254 A CA 1.576 53.600 52.037 -0.021 0.000 0.635 254 A CB -0.486 18.504 19.000 -0.018 0.000 0.810 254 A HN 0.506 nan 8.150 nan 0.000 0.446 255 I N -2.458 118.057 120.570 -0.092 0.000 2.494 255 I HA 0.038 4.207 4.170 -0.001 0.000 0.250 255 I C 1.665 177.670 176.117 -0.187 0.000 1.112 255 I CA 1.180 62.361 61.300 -0.198 0.000 1.438 255 I CB 0.272 37.998 38.000 -0.455 0.000 1.111 255 I HN 0.064 nan 8.210 nan 0.000 0.431 256 K N 0.568 120.882 120.400 -0.143 0.000 2.644 256 K HA 0.314 4.634 4.320 -0.001 0.000 0.198 256 K C 0.073 176.641 176.600 -0.053 0.000 1.113 256 K CA -0.128 56.097 56.287 -0.105 0.000 1.073 256 K CB 0.670 33.091 32.500 -0.132 0.000 0.811 256 K HN 0.144 nan 8.250 nan 0.000 0.508 257 G N -0.707 108.069 108.800 -0.039 0.000 2.543 257 G HA2 0.561 4.520 3.960 -0.001 0.000 0.290 257 G HA3 0.561 4.520 3.960 -0.001 0.000 0.290 257 G C 0.105 174.993 174.900 -0.020 0.000 1.310 257 G CA -0.069 45.016 45.100 -0.024 0.000 1.025 257 G HN 0.438 nan 8.290 nan 0.000 0.502 258 G N -2.036 106.754 108.800 -0.017 0.000 2.829 258 G HA2 0.197 4.156 3.960 -0.001 0.000 0.628 258 G HA3 0.197 4.156 3.960 -0.001 0.000 0.628 258 G C -0.303 174.587 174.900 -0.018 0.000 1.412 258 G CA -0.005 45.084 45.100 -0.018 0.000 0.864 258 G HN 1.208 nan 8.290 nan 0.000 0.544 259 T N 0.082 114.623 114.554 -0.022 0.000 2.841 259 T HA 0.595 4.945 4.350 -0.001 0.000 0.285 259 T C -0.169 174.516 174.700 -0.026 0.000 0.991 259 T CA -0.361 61.725 62.100 -0.024 0.000 0.966 259 T CB 1.907 70.755 68.868 -0.034 0.000 0.962 259 T HN 1.021 nan 8.240 nan 0.000 0.438 260 V N 3.875 123.782 119.914 -0.012 0.000 2.448 260 V HA 0.543 4.662 4.120 -0.001 0.000 0.295 260 V C -0.038 176.052 176.094 -0.007 0.000 1.025 260 V CA -0.872 61.424 62.300 -0.006 0.000 0.859 260 V CB 1.817 33.665 31.823 0.043 0.000 0.988 260 V HN 0.725 nan 8.190 nan 0.000 0.431 261 K N 4.295 124.673 120.400 -0.036 0.000 2.244 261 K HA 0.761 5.081 4.320 -0.001 0.000 0.260 261 K C -0.984 175.614 176.600 -0.002 0.000 0.951 261 K CA -0.535 55.733 56.287 -0.033 0.000 0.826 261 K CB 1.985 34.403 32.500 -0.137 0.000 1.108 261 K HN 0.599 nan 8.250 nan 0.000 0.433 262 V N 0.514 120.463 119.914 0.058 0.000 2.513 262 V HA 0.608 4.727 4.120 -0.001 0.000 0.299 262 V C -0.238 175.910 176.094 0.091 0.000 1.035 262 V CA -0.617 61.724 62.300 0.069 0.000 0.889 262 V CB 1.068 32.964 31.823 0.122 0.000 0.988 262 V HN 0.903 nan 8.190 nan 0.000 0.440 263 T N 0.284 114.876 114.554 0.063 0.000 2.940 263 T HA 0.825 5.174 4.350 -0.001 0.000 0.288 263 T C 0.899 175.630 174.700 0.052 0.000 1.033 263 T CA 0.068 62.218 62.100 0.083 0.000 1.033 263 T CB 1.401 70.303 68.868 0.057 0.000 1.079 263 T HN 2.421 nan 8.240 nan 0.000 0.496 264 G N 0.906 109.736 108.800 0.050 0.000 2.218 264 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.216 264 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.216 264 G C -0.019 174.895 174.900 0.023 0.000 0.994 264 G CA -0.044 45.069 45.100 0.022 0.000 0.637 264 G HN 1.489 nan 8.290 nan 0.000 0.505 265 I N -2.541 118.055 120.570 0.042 0.000 2.994 265 I HA 0.941 5.110 4.170 -0.001 0.000 0.306 265 I C 0.269 176.423 176.117 0.061 0.000 1.195 265 I CA -0.746 60.583 61.300 0.049 0.000 1.001 265 I CB 1.967 39.999 38.000 0.054 0.000 1.244 265 I HN 0.643 nan 8.210 nan 0.000 0.437 266 G N 3.079 111.936 108.800 0.095 0.000 2.650 266 G HA2 0.302 4.262 3.960 -0.001 0.000 0.310 266 G HA3 0.302 4.262 3.960 -0.001 0.000 0.310 266 G C 0.078 175.133 174.900 0.258 0.000 1.270 266 G CA -0.436 44.739 45.100 0.125 0.000 0.810 266 G HN 0.896 nan 8.290 nan 0.000 0.493 267 R N -0.416 120.223 120.500 0.231 0.000 2.193 267 R HA 0.008 4.348 4.340 -0.001 0.000 0.229 267 R C 0.637 176.904 176.300 -0.055 0.000 1.110 267 R CA 1.508 57.620 56.100 0.020 0.000 0.988 267 R CB -0.176 30.033 30.300 -0.150 0.000 0.871 267 R HN 0.332 nan 8.270 nan 0.000 0.458 268 N N 1.110 119.806 118.700 -0.006 0.000 2.280 268 N HA -0.035 4.704 4.740 -0.001 0.000 0.192 268 N C 0.034 175.547 175.510 0.005 0.000 1.109 268 N CA 0.209 53.248 53.050 -0.019 0.000 0.855 268 N CB 0.678 39.155 38.487 -0.016 0.000 0.974 268 N HN 0.167 nan 8.380 nan 0.000 0.482 269 S N 1.440 117.161 115.700 0.034 0.000 2.563 269 S HA 0.006 4.476 4.470 -0.001 0.000 0.284 269 S C 1.585 176.201 174.600 0.027 0.000 1.331 269 S CA -0.427 57.796 58.200 0.039 0.000 1.047 269 S CB 0.549 63.790 63.200 0.068 0.000 0.859 269 S HN 0.298 nan 8.310 nan 0.000 0.514 270 M N 2.407 122.022 119.600 0.026 0.000 2.558 270 M HA 0.180 4.659 4.480 -0.001 0.000 0.255 270 M C 0.416 176.711 176.300 -0.008 0.000 1.113 270 M CA 0.463 55.776 55.300 0.020 0.000 1.097 270 M CB -0.271 32.355 32.600 0.044 0.000 1.426 270 M HN 0.573 nan 8.290 nan 0.000 0.488 271 Q N 1.730 121.523 119.800 -0.011 0.000 2.297 271 Q HA 0.227 4.566 4.340 -0.001 0.000 0.267 271 Q C 1.260 177.212 176.000 -0.079 0.000 1.006 271 Q CA 0.043 55.807 55.803 -0.066 0.000 0.896 271 Q CB 1.342 30.061 28.738 -0.032 0.000 1.186 271 Q HN 0.547 nan 8.270 nan 0.000 0.392 272 G N 2.884 111.570 108.800 -0.189 0.000 2.448 272 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.219 272 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.219 272 G C 0.590 175.462 174.900 -0.047 0.000 1.127 272 G CA 0.404 45.427 45.100 -0.127 0.000 0.766 272 G HN 0.587 nan 8.290 nan 0.000 0.552 273 D N 0.421 120.778 120.400 -0.071 0.000 2.378 273 D HA -0.069 4.570 4.640 -0.001 0.000 0.222 273 D C 2.536 178.892 176.300 0.093 0.000 0.980 273 D CA 0.251 54.252 54.000 0.002 0.000 0.907 273 D CB -0.152 40.622 40.800 -0.043 0.000 0.899 273 D HN 0.638 nan 8.370 nan 0.000 0.527 274 I N -2.187 118.455 120.570 0.120 0.000 2.756 274 I HA -0.067 4.103 4.170 -0.001 0.000 0.262 274 I C 1.561 177.875 176.117 0.328 0.000 1.225 274 I CA 0.602 62.040 61.300 0.230 0.000 1.472 274 I CB -0.070 38.116 38.000 0.309 0.000 1.094 274 I HN -0.202 nan 8.210 nan 0.000 0.454 275 R N 0.713 121.361 120.500 0.245 0.000 2.316 275 R HA -0.061 4.278 4.340 -0.001 0.000 0.202 275 R C 1.889 178.324 176.300 0.225 0.000 1.029 275 R CA 0.806 57.056 56.100 0.250 0.000 1.018 275 R CB -0.845 29.599 30.300 0.240 0.000 0.888 275 R HN 0.487 nan 8.270 nan 0.000 0.471 276 F N 1.863 121.845 119.950 0.052 0.000 2.202 276 F HA -0.188 4.338 4.527 -0.001 0.000 0.301 276 F C 2.165 177.978 175.800 0.022 0.000 1.082 276 F CA 1.245 59.244 58.000 -0.001 0.000 1.313 276 F CB -0.121 38.840 39.000 -0.064 0.000 1.024 276 F HN 0.016 nan 8.300 nan 0.000 0.495 277 A N 0.101 122.970 122.820 0.081 0.000 1.933 277 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 277 A C 1.899 179.468 177.584 -0.025 0.000 1.175 277 A CA 1.926 53.936 52.037 -0.045 0.000 0.628 277 A CB -0.963 17.982 19.000 -0.092 0.000 0.814 277 A HN 0.444 nan 8.150 nan 0.000 0.444 278 D N -0.186 120.274 120.400 0.101 0.000 2.144 278 D HA -0.107 4.532 4.640 -0.001 0.000 0.199 278 D C 1.996 178.284 176.300 -0.020 0.000 0.984 278 D CA 1.415 55.470 54.000 0.093 0.000 0.834 278 D CB -0.433 40.439 40.800 0.121 0.000 0.955 278 D HN 0.262 nan 8.370 nan 0.000 0.465 279 V N 0.866 120.711 119.914 -0.115 0.000 2.358 279 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 279 V C 2.599 178.560 176.094 -0.221 0.000 1.047 279 V CA 1.038 63.237 62.300 -0.169 0.000 1.035 279 V CB -0.501 31.173 31.823 -0.249 0.000 0.658 279 V HN 0.206 nan 8.190 nan 0.000 0.452 280 L N -0.098 120.918 121.223 -0.346 0.000 2.083 280 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 280 L C 2.589 179.388 176.870 -0.117 0.000 1.083 280 L CA 1.918 56.608 54.840 -0.251 0.000 0.752 280 L CB -0.557 41.339 42.059 -0.273 0.000 0.899 280 L HN 0.434 nan 8.230 nan 0.000 0.433 281 E N 0.619 120.771 120.200 -0.079 0.000 2.077 281 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 281 E C 2.110 178.699 176.600 -0.019 0.000 0.989 281 E CA 1.089 57.476 56.400 -0.022 0.000 0.800 281 E CB 0.166 29.883 29.700 0.028 0.000 0.746 281 E HN 0.371 nan 8.360 nan 0.000 0.452 282 K N -0.285 120.099 120.400 -0.028 0.000 2.211 282 K HA -0.078 4.242 4.320 -0.001 0.000 0.203 282 K C 1.946 178.532 176.600 -0.023 0.000 1.050 282 K CA 1.165 57.440 56.287 -0.019 0.000 0.945 282 K CB -0.005 32.484 32.500 -0.019 0.000 0.732 282 K HN 0.257 nan 8.250 nan 0.000 0.451 283 M N -1.094 118.483 119.600 -0.038 0.000 2.558 283 M HA 0.028 4.507 4.480 -0.001 0.000 0.255 283 M C 0.974 177.265 176.300 -0.015 0.000 1.113 283 M CA 0.909 56.193 55.300 -0.027 0.000 1.097 283 M CB 0.782 33.358 32.600 -0.041 0.000 1.426 283 M HN 0.440 nan 8.290 nan 0.000 0.488 284 G N -0.104 108.686 108.800 -0.016 0.000 2.227 284 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.168 284 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.168 284 G C 0.110 175.005 174.900 -0.009 0.000 1.006 284 G CA -0.201 44.895 45.100 -0.007 0.000 0.684 284 G HN 0.596 nan 8.290 nan 0.000 0.489 285 A N 0.057 122.865 122.820 -0.020 0.000 2.287 285 A HA 0.782 5.101 4.320 -0.001 0.000 0.273 285 A C 0.481 178.057 177.584 -0.013 0.000 1.091 285 A CA 0.776 52.800 52.037 -0.021 0.000 0.817 285 A CB 0.597 19.574 19.000 -0.039 0.000 1.069 285 A HN 0.604 nan 8.150 nan 0.000 0.492 286 T N 1.925 116.473 114.554 -0.010 0.000 2.795 286 T HA 0.530 4.879 4.350 -0.001 0.000 0.282 286 T C -0.342 174.349 174.700 -0.014 0.000 0.980 286 T CA -0.052 62.048 62.100 0.001 0.000 1.012 286 T CB 0.389 69.261 68.868 0.007 0.000 0.936 286 T HN 0.366 nan 8.240 nan 0.000 0.457 287 I N 1.969 122.536 120.570 -0.006 0.000 2.569 287 I HA 0.429 4.599 4.170 -0.001 0.000 0.296 287 I C -0.119 175.971 176.117 -0.044 0.000 1.028 287 I CA -0.733 60.521 61.300 -0.076 0.000 1.082 287 I CB 1.671 39.606 38.000 -0.108 0.000 1.264 287 I HN 0.665 nan 8.210 nan 0.000 0.429 288 C N 6.344 125.580 119.300 -0.107 0.000 2.455 288 C HA 0.687 5.146 4.460 -0.001 0.000 0.320 288 C C -1.086 173.829 174.990 -0.125 0.000 1.226 288 C CA -0.440 58.597 59.018 0.032 0.000 1.569 288 C CB 0.622 28.460 27.740 0.163 0.000 2.200 288 C HN 0.762 nan 8.230 nan 0.000 0.491 289 W N 3.915 125.189 121.300 -0.043 0.000 2.606 289 W HA 0.652 5.312 4.660 -0.001 0.000 0.332 289 W C 0.431 176.649 176.519 -0.503 0.000 1.052 289 W CA 0.069 57.276 57.345 -0.232 0.000 1.223 289 W CB 1.861 31.238 29.460 -0.139 0.000 1.383 289 W HN 1.045 nan 8.180 nan 0.000 0.524 290 G N 0.668 109.052 108.800 -0.694 0.000 3.015 290 G HA2 0.203 4.162 3.960 -0.001 0.000 0.281 290 G HA3 0.203 4.162 3.960 -0.001 0.000 0.281 290 G C -0.642 174.064 174.900 -0.323 0.000 1.386 290 G CA -0.466 44.151 45.100 -0.806 0.000 0.959 290 G HN 0.392 nan 8.290 nan 0.000 0.522 291 D N -1.584 118.720 120.400 -0.161 0.000 2.149 291 D HA -0.009 4.630 4.640 -0.001 0.000 0.201 291 D C 0.712 176.995 176.300 -0.027 0.000 0.972 291 D CA 1.161 55.130 54.000 -0.051 0.000 0.835 291 D CB 0.411 41.208 40.800 -0.006 0.000 0.966 291 D HN 0.273 nan 8.370 nan 0.000 0.476 292 D N -1.545 118.852 120.400 -0.005 0.000 2.673 292 D HA 0.102 4.742 4.640 -0.001 0.000 0.278 292 D C -1.291 175.085 176.300 0.127 0.000 1.393 292 D CA -0.451 53.581 54.000 0.053 0.000 0.805 292 D CB 0.131 40.973 40.800 0.069 0.000 1.110 292 D HN 0.242 nan 8.370 nan 0.000 0.476 293 Y N -1.540 118.783 120.300 0.039 0.000 2.609 293 Y HA 0.627 5.176 4.550 -0.001 0.000 0.336 293 Y C -1.793 174.094 175.900 -0.022 0.000 1.129 293 Y CA -1.459 56.644 58.100 0.005 0.000 1.040 293 Y CB 0.969 39.424 38.460 -0.009 0.000 1.310 293 Y HN -0.207 nan 8.280 nan 0.000 0.460 294 I N 2.942 123.583 120.570 0.118 0.000 2.582 294 I HA 0.624 4.793 4.170 -0.001 0.000 0.292 294 I C -0.861 175.293 176.117 0.061 0.000 1.066 294 I CA -0.859 60.356 61.300 -0.141 0.000 1.053 294 I CB 2.516 40.273 38.000 -0.404 0.000 1.241 294 I HN 0.844 nan 8.210 nan 0.000 0.421 295 S N 4.181 119.894 115.700 0.022 0.000 2.568 295 S HA 0.716 5.185 4.470 -0.001 0.000 0.293 295 S C -1.047 173.517 174.600 -0.060 0.000 1.089 295 S CA -0.714 57.494 58.200 0.014 0.000 0.945 295 S CB 2.152 65.373 63.200 0.034 0.000 1.077 295 S HN 0.773 nan 8.310 nan 0.000 0.485 296 C N 2.074 121.355 119.300 -0.031 0.000 2.547 296 C HA 0.849 5.308 4.460 -0.001 0.000 0.313 296 C C -0.472 174.508 174.990 -0.017 0.000 1.191 296 C CA 0.103 59.100 59.018 -0.034 0.000 1.474 296 C CB 0.626 28.355 27.740 -0.017 0.000 2.081 296 C HN 1.003 nan 8.230 nan 0.000 0.476 297 T N 4.377 118.920 114.554 -0.017 0.000 2.841 297 T HA 0.438 4.788 4.350 -0.001 0.000 0.283 297 T C -0.434 174.259 174.700 -0.012 0.000 1.000 297 T CA -0.404 61.688 62.100 -0.013 0.000 0.977 297 T CB 1.179 70.042 68.868 -0.009 0.000 0.979 297 T HN 0.822 nan 8.240 nan 0.000 0.446 298 R N 1.859 122.351 120.500 -0.013 0.000 2.537 298 R HA 0.386 4.725 4.340 -0.001 0.000 0.281 298 R C 0.796 177.091 176.300 -0.008 0.000 0.988 298 R CA 0.814 56.906 56.100 -0.013 0.000 1.077 298 R CB -0.295 29.995 30.300 -0.016 0.000 0.932 298 R HN 0.838 nan 8.270 nan 0.000 0.409 299 G N 3.442 112.239 108.800 -0.006 0.000 2.710 299 G HA2 0.224 4.183 3.960 -0.001 0.000 0.198 299 G HA3 0.224 4.183 3.960 -0.001 0.000 0.198 299 G C -0.803 174.098 174.900 0.003 0.000 1.797 299 G CA 0.149 45.249 45.100 -0.001 0.000 0.759 299 G HN 0.699 nan 8.290 nan 0.000 0.808 300 E N -1.212 118.991 120.200 0.004 0.000 2.431 300 E HA 0.727 5.077 4.350 -0.001 0.000 0.268 300 E C -1.991 174.616 176.600 0.012 0.000 0.953 300 E CA -0.927 55.480 56.400 0.011 0.000 0.810 300 E CB 2.506 32.213 29.700 0.013 0.000 1.369 300 E HN 0.253 nan 8.360 nan 0.000 0.440 301 L N 1.812 123.050 121.223 0.024 0.000 2.504 301 L HA 0.420 4.760 4.340 -0.001 0.000 0.265 301 L C -1.789 175.101 176.870 0.033 0.000 0.975 301 L CA -0.330 54.528 54.840 0.030 0.000 0.864 301 L CB 1.343 43.435 42.059 0.054 0.000 1.212 301 L HN 0.493 nan 8.230 nan 0.000 0.416 302 N N 2.900 121.612 118.700 0.019 0.000 2.361 302 N HA 0.680 5.420 4.740 -0.001 0.000 0.302 302 N C -0.246 175.272 175.510 0.013 0.000 1.074 302 N CA -0.484 52.576 53.050 0.016 0.000 0.850 302 N CB 2.258 40.750 38.487 0.009 0.000 1.228 302 N HN 0.649 nan 8.380 nan 0.000 0.491 303 A N 1.332 124.161 122.820 0.014 0.000 2.466 303 A HA 0.412 4.732 4.320 -0.001 0.000 0.238 303 A C 0.285 177.872 177.584 0.005 0.000 1.074 303 A CA 0.151 52.195 52.037 0.012 0.000 0.774 303 A CB -0.318 18.689 19.000 0.012 0.000 1.015 303 A HN 0.676 nan 8.150 nan 0.000 0.498 304 I N -2.039 118.533 120.570 0.004 0.000 3.042 304 I HA 0.732 4.902 4.170 -0.001 0.000 0.310 304 I C -0.917 175.200 176.117 0.001 0.000 1.117 304 I CA -0.891 60.408 61.300 -0.000 0.000 1.003 304 I CB 2.367 40.364 38.000 -0.004 0.000 1.228 304 I HN 0.381 nan 8.210 nan 0.000 0.443 305 D N 3.894 124.292 120.400 -0.005 0.000 2.402 305 D HA 0.588 5.228 4.640 -0.001 0.000 0.252 305 D C -1.437 174.858 176.300 -0.008 0.000 1.294 305 D CA -0.090 53.903 54.000 -0.012 0.000 0.948 305 D CB 0.975 41.760 40.800 -0.024 0.000 1.202 305 D HN 0.692 nan 8.370 nan 0.000 0.561 306 M N 1.387 120.989 119.600 0.003 0.000 2.531 306 M HA 0.224 4.703 4.480 -0.001 0.000 0.286 306 M C -0.783 175.536 176.300 0.031 0.000 1.232 306 M CA -1.022 54.290 55.300 0.020 0.000 0.877 306 M CB 2.592 35.220 32.600 0.047 0.000 1.726 306 M HN 0.113 nan 8.290 nan 0.000 0.463 307 D N 2.781 123.207 120.400 0.043 0.000 2.343 307 D HA 0.162 4.802 4.640 -0.001 0.000 0.255 307 D C -0.161 176.231 176.300 0.152 0.000 1.187 307 D CA 0.175 54.211 54.000 0.059 0.000 0.875 307 D CB 0.938 41.762 40.800 0.041 0.000 1.136 307 D HN 0.481 nan 8.370 nan 0.000 0.469 308 M N 3.428 123.092 119.600 0.106 0.000 2.475 308 M HA 0.020 4.500 4.480 -0.001 0.000 0.283 308 M C 1.357 177.707 176.300 0.084 0.000 1.165 308 M CA -0.224 55.131 55.300 0.092 0.000 0.976 308 M CB -0.725 31.890 32.600 0.025 0.000 1.428 308 M HN 0.478 nan 8.290 nan 0.000 0.495 309 N N 1.528 120.327 118.700 0.165 0.000 2.272 309 N HA -0.200 4.539 4.740 -0.001 0.000 0.185 309 N C 1.436 177.054 175.510 0.180 0.000 1.014 309 N CA 1.236 54.372 53.050 0.144 0.000 0.870 309 N CB 0.058 38.620 38.487 0.126 0.000 0.975 309 N HN 0.536 nan 8.380 nan 0.000 0.433 310 H N 0.074 119.184 119.070 0.066 0.000 2.555 310 H HA 0.043 4.599 4.556 -0.001 0.000 0.269 310 H C 1.024 176.404 175.328 0.087 0.000 0.988 310 H CA 0.381 56.464 56.048 0.058 0.000 1.178 310 H CB -0.255 29.519 29.762 0.020 0.000 1.373 310 H HN 0.357 nan 8.280 nan 0.000 0.588 311 I N -1.821 118.585 120.570 -0.275 0.000 2.884 311 I HA 0.277 4.447 4.170 -0.001 0.000 0.317 311 I C -2.320 173.824 176.117 0.045 0.000 1.498 311 I CA -1.945 59.273 61.300 -0.137 0.000 0.796 311 I CB 1.727 39.573 38.000 -0.256 0.000 2.162 311 I HN -0.270 nan 8.210 nan 0.000 0.603 312 P HA -0.163 nan 4.420 nan 0.000 0.216 312 P C 0.536 177.996 177.300 0.267 0.000 1.150 312 P CA 1.525 64.811 63.100 0.311 0.000 0.843 312 P CB 0.427 32.299 31.700 0.287 0.000 0.787 313 D N 0.298 120.760 120.400 0.103 0.000 2.085 313 D HA -0.035 4.605 4.640 -0.001 0.000 0.199 313 D C 2.275 178.502 176.300 -0.122 0.000 0.981 313 D CA 1.615 55.581 54.000 -0.056 0.000 0.834 313 D CB -1.078 39.702 40.800 -0.032 0.000 0.992 313 D HN 0.077 nan 8.370 nan 0.000 0.457 314 A N 1.015 123.763 122.820 -0.120 0.000 2.019 314 A HA -0.034 4.285 4.320 -0.001 0.000 0.219 314 A C 2.228 179.781 177.584 -0.052 0.000 1.164 314 A CA 1.942 53.805 52.037 -0.291 0.000 0.644 314 A CB -0.662 18.162 19.000 -0.295 0.000 0.805 314 A HN 0.221 nan 8.150 nan 0.000 0.449 315 A N -0.366 122.537 122.820 0.138 0.000 2.024 315 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 315 A C 2.148 179.923 177.584 0.318 0.000 1.164 315 A CA 1.750 53.957 52.037 0.283 0.000 0.643 315 A CB -0.587 18.613 19.000 0.333 0.000 0.806 315 A HN 0.569 nan 8.150 nan 0.000 0.451 316 M N -0.799 118.882 119.600 0.135 0.000 2.202 316 M HA -0.137 4.342 4.480 -0.001 0.000 0.262 316 M C 2.085 178.384 176.300 -0.002 0.000 1.063 316 M CA 1.902 57.165 55.300 -0.063 0.000 1.097 316 M CB -0.720 31.619 32.600 -0.434 0.000 1.382 316 M HN 0.420 nan 8.290 nan 0.000 0.413 317 T N 0.953 115.486 114.554 -0.034 0.000 2.833 317 T HA -0.070 4.279 4.350 -0.001 0.000 0.269 317 T C 1.753 176.540 174.700 0.145 0.000 1.054 317 T CA 0.950 63.042 62.100 -0.013 0.000 1.135 317 T CB -0.149 68.538 68.868 -0.302 0.000 0.869 317 T HN 0.230 nan 8.240 nan 0.000 0.466 318 I N 1.692 122.411 120.570 0.248 0.000 2.394 318 I HA -0.069 4.100 4.170 -0.001 0.000 0.251 318 I C 2.866 179.058 176.117 0.124 0.000 1.136 318 I CA 0.756 62.168 61.300 0.186 0.000 1.425 318 I CB -1.586 36.509 38.000 0.158 0.000 1.079 318 I HN 0.189 nan 8.210 nan 0.000 0.425 319 A N 1.153 124.054 122.820 0.135 0.000 1.933 319 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 319 A C 2.409 179.989 177.584 -0.006 0.000 1.175 319 A CA 2.555 54.654 52.037 0.102 0.000 0.628 319 A CB -0.984 18.129 19.000 0.187 0.000 0.814 319 A HN 0.540 nan 8.150 nan 0.000 0.444 320 T N -2.961 111.545 114.554 -0.081 0.000 3.009 320 T HA 0.315 4.665 4.350 -0.001 0.000 0.258 320 T C 1.928 176.656 174.700 0.047 0.000 1.063 320 T CA 1.084 63.087 62.100 -0.162 0.000 1.139 320 T CB -0.349 68.285 68.868 -0.390 0.000 0.890 320 T HN 0.503 nan 8.240 nan 0.000 0.471 321 A N 1.838 124.732 122.820 0.123 0.000 2.019 321 A HA 0.347 4.666 4.320 -0.001 0.000 0.219 321 A C 2.716 180.429 177.584 0.215 0.000 1.164 321 A CA 1.546 53.725 52.037 0.237 0.000 0.644 321 A CB -1.269 17.826 19.000 0.159 0.000 0.805 321 A HN 0.718 nan 8.150 nan 0.000 0.449 322 A N -0.145 122.734 122.820 0.098 0.000 2.076 322 A HA -0.045 4.274 4.320 -0.001 0.000 0.220 322 A C 1.995 179.574 177.584 -0.008 0.000 1.160 322 A CA 1.347 53.414 52.037 0.050 0.000 0.653 322 A CB -0.592 18.427 19.000 0.033 0.000 0.801 322 A HN 0.511 nan 8.150 nan 0.000 0.455 323 L N -2.277 118.887 121.223 -0.098 0.000 2.265 323 L HA -0.124 4.215 4.340 -0.001 0.000 0.215 323 L C 1.559 178.158 176.870 -0.451 0.000 1.117 323 L CA 0.986 55.626 54.840 -0.332 0.000 0.782 323 L CB -0.348 41.372 42.059 -0.565 0.000 0.914 323 L HN 0.461 nan 8.230 nan 0.000 0.441 324 F N -0.601 119.352 119.950 0.005 0.000 2.678 324 F HA 0.332 4.859 4.527 -0.001 0.000 0.305 324 F C 1.278 177.082 175.800 0.008 0.000 1.090 324 F CA -0.434 57.572 58.000 0.010 0.000 1.272 324 F CB -0.039 38.968 39.000 0.012 0.000 1.060 324 F HN -0.125 nan 8.300 nan 0.000 0.576 325 A N 0.870 123.768 122.820 0.129 0.000 2.279 325 A HA 0.414 4.734 4.320 -0.001 0.000 0.303 325 A C 0.014 177.626 177.584 0.047 0.000 1.108 325 A CA -0.617 51.470 52.037 0.083 0.000 0.830 325 A CB 0.523 19.559 19.000 0.061 0.000 1.106 325 A HN 0.170 nan 8.150 nan 0.000 0.493 326 K N 0.883 121.307 120.400 0.038 0.000 2.262 326 K HA 0.496 4.816 4.320 -0.001 0.000 0.282 326 K C 0.311 176.921 176.600 0.017 0.000 1.066 326 K CA 0.803 57.106 56.287 0.026 0.000 0.901 326 K CB 0.064 32.579 32.500 0.025 0.000 1.089 326 K HN 1.716 nan 8.250 nan 0.000 0.476 327 G N 1.883 110.690 108.800 0.012 0.000 2.525 327 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.685 327 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.685 327 G C -0.957 173.948 174.900 0.008 0.000 1.290 327 G CA -0.958 44.147 45.100 0.009 0.000 0.915 327 G HN 0.492 nan 8.290 nan 0.000 0.548 328 T N 1.447 116.005 114.554 0.008 0.000 2.767 328 T HA 0.630 4.979 4.350 -0.001 0.000 0.288 328 T C 0.371 175.079 174.700 0.012 0.000 0.963 328 T CA 0.291 62.397 62.100 0.010 0.000 1.019 328 T CB 1.304 70.179 68.868 0.011 0.000 0.923 328 T HN 0.703 nan 8.240 nan 0.000 0.468 329 T N 3.497 118.062 114.554 0.018 0.000 2.829 329 T HA 0.526 4.875 4.350 -0.001 0.000 0.282 329 T C -0.009 174.707 174.700 0.028 0.000 0.990 329 T CA -0.449 61.663 62.100 0.021 0.000 1.028 329 T CB 0.996 69.881 68.868 0.028 0.000 0.951 329 T HN 0.513 nan 8.240 nan 0.000 0.460 330 T N 4.084 118.649 114.554 0.019 0.000 2.841 330 T HA 0.544 4.894 4.350 -0.001 0.000 0.285 330 T C -0.626 174.082 174.700 0.013 0.000 0.991 330 T CA -0.615 61.498 62.100 0.021 0.000 0.966 330 T CB 0.608 69.465 68.868 -0.018 0.000 0.962 330 T HN 0.331 nan 8.240 nan 0.000 0.438 331 L N 3.770 125.002 121.223 0.015 0.000 2.325 331 L HA 0.623 4.963 4.340 -0.001 0.000 0.281 331 L C 0.351 177.194 176.870 -0.045 0.000 1.004 331 L CA -0.862 53.961 54.840 -0.028 0.000 0.823 331 L CB 1.546 43.565 42.059 -0.068 0.000 1.236 331 L HN 0.370 nan 8.230 nan 0.000 0.415 332 R N 1.643 122.122 120.500 -0.035 0.000 2.828 332 R HA 0.374 4.714 4.340 -0.001 0.000 0.264 332 R C 0.029 176.310 176.300 -0.032 0.000 1.022 332 R CA -1.064 55.030 56.100 -0.010 0.000 1.021 332 R CB 0.970 31.257 30.300 -0.022 0.000 1.163 332 R HN 0.598 nan 8.270 nan 0.000 0.494 333 N N 1.291 119.992 118.700 0.001 0.000 2.738 333 N HA -0.152 4.588 4.740 -0.001 0.000 0.249 333 N C -0.594 174.890 175.510 -0.043 0.000 1.047 333 N CA 0.703 53.760 53.050 0.011 0.000 0.707 333 N CB -0.845 37.662 38.487 0.033 0.000 0.937 333 N HN 0.615 nan 8.380 nan 0.000 0.545 334 I N -3.225 117.248 120.570 -0.162 0.000 3.326 334 I HA 0.213 4.382 4.170 -0.001 0.000 0.336 334 I C 1.353 177.296 176.117 -0.291 0.000 1.543 334 I CA -0.901 60.190 61.300 -0.349 0.000 1.013 334 I CB -0.225 37.219 38.000 -0.926 0.000 1.468 334 I HN 0.074 nan 8.210 nan 0.000 0.515 335 Y N 4.051 124.244 120.300 -0.178 0.000 2.151 335 Y HA -0.319 4.231 4.550 -0.001 0.000 0.284 335 Y C 2.291 178.163 175.900 -0.048 0.000 1.166 335 Y CA 2.474 60.478 58.100 -0.161 0.000 1.163 335 Y CB -0.159 38.234 38.460 -0.112 0.000 0.974 335 Y HN 0.644 nan 8.280 nan 0.000 0.511 336 N N -1.026 117.609 118.700 -0.109 0.000 2.609 336 N HA -0.194 4.546 4.740 -0.001 0.000 0.190 336 N C 1.048 176.548 175.510 -0.017 0.000 1.157 336 N CA 0.914 53.886 53.050 -0.130 0.000 0.918 336 N CB -1.300 37.228 38.487 0.068 0.000 0.978 336 N HN 0.409 nan 8.380 nan 0.000 0.448 337 W N 1.541 122.699 121.300 -0.237 0.000 2.364 337 W HA 0.070 4.729 4.660 -0.001 0.000 0.281 337 W C 1.901 178.286 176.519 -0.223 0.000 1.219 337 W CA 0.540 57.775 57.345 -0.183 0.000 1.220 337 W CB -0.252 29.119 29.460 -0.149 0.000 1.127 337 W HN 0.205 nan 8.180 nan 0.000 0.556 338 R N -0.129 120.290 120.500 -0.135 0.000 2.237 338 R HA -0.048 4.291 4.340 -0.001 0.000 0.219 338 R C 1.164 177.387 176.300 -0.129 0.000 1.080 338 R CA 1.402 57.389 56.100 -0.189 0.000 0.995 338 R CB -0.482 29.577 30.300 -0.401 0.000 0.875 338 R HN 0.181 nan 8.270 nan 0.000 0.462 339 V N -2.490 117.354 119.914 -0.117 0.000 3.006 339 V HA 0.310 4.430 4.120 -0.001 0.000 0.357 339 V C 0.327 176.412 176.094 -0.015 0.000 1.377 339 V CA -0.441 61.841 62.300 -0.031 0.000 1.198 339 V CB -0.064 31.767 31.823 0.014 0.000 1.216 339 V HN -0.022 nan 8.190 nan 0.000 0.520 340 K N 0.303 120.683 120.400 -0.034 0.000 2.220 340 K HA 0.498 4.818 4.320 -0.001 0.000 0.265 340 K C 1.074 177.660 176.600 -0.024 0.000 0.988 340 K CA -0.296 55.967 56.287 -0.039 0.000 1.369 340 K CB 0.517 32.974 32.500 -0.071 0.000 2.234 340 K HN 0.015 nan 8.250 nan 0.000 0.900 341 E N 0.330 120.518 120.200 -0.019 0.000 2.147 341 E HA -0.151 4.199 4.350 -0.001 0.000 0.199 341 E C 0.496 177.107 176.600 0.019 0.000 1.005 341 E CA 1.355 57.764 56.400 0.016 0.000 0.810 341 E CB 0.085 29.829 29.700 0.074 0.000 0.736 341 E HN 0.303 nan 8.360 nan 0.000 0.460 342 T N -1.617 112.930 114.554 -0.011 0.000 2.754 342 T HA 0.120 4.470 4.350 -0.001 0.000 0.296 342 T C -1.908 172.773 174.700 -0.032 0.000 1.205 342 T CA -0.897 61.208 62.100 0.007 0.000 1.009 342 T CB 1.294 70.181 68.868 0.032 0.000 1.368 342 T HN -0.099 nan 8.240 nan 0.000 0.509 343 D N 1.108 121.504 120.400 -0.006 0.000 2.359 343 D HA 0.225 4.865 4.640 -0.001 0.000 0.250 343 D C 1.078 177.370 176.300 -0.013 0.000 1.264 343 D CA -0.031 53.970 54.000 0.003 0.000 0.911 343 D CB 0.650 41.470 40.800 0.034 0.000 1.056 343 D HN 0.421 nan 8.370 nan 0.000 0.499 344 R N 2.728 123.210 120.500 -0.031 0.000 2.189 344 R HA 0.040 4.380 4.340 -0.001 0.000 0.218 344 R C 1.932 178.320 176.300 0.147 0.000 1.074 344 R CA 0.486 56.523 56.100 -0.106 0.000 0.991 344 R CB 0.250 30.305 30.300 -0.408 0.000 0.883 344 R HN 0.467 nan 8.270 nan 0.000 0.457 345 L N -0.592 120.813 121.223 0.304 0.000 2.044 345 L HA -0.131 4.208 4.340 -0.001 0.000 0.205 345 L C 2.142 179.087 176.870 0.126 0.000 1.075 345 L CA 1.038 56.042 54.840 0.273 0.000 0.747 345 L CB -0.336 41.778 42.059 0.091 0.000 0.903 345 L HN 0.126 nan 8.230 nan 0.000 0.435 346 F N 0.773 120.706 119.950 -0.028 0.000 2.102 346 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 346 F C 2.404 178.132 175.800 -0.121 0.000 1.105 346 F CA 1.338 59.307 58.000 -0.052 0.000 1.239 346 F CB -0.404 38.568 39.000 -0.046 0.000 0.991 346 F HN 0.001 nan 8.300 nan 0.000 0.474 347 A N 0.364 122.974 122.820 -0.349 0.000 1.858 347 A HA -0.233 4.087 4.320 -0.001 0.000 0.216 347 A C 2.226 179.542 177.584 -0.447 0.000 1.190 347 A CA 2.123 53.685 52.037 -0.791 0.000 0.617 347 A CB -1.034 17.240 19.000 -1.210 0.000 0.827 347 A HN 0.526 nan 8.150 nan 0.000 0.443 348 M N 0.279 119.764 119.600 -0.191 0.000 2.086 348 M HA -0.047 4.432 4.480 -0.001 0.000 0.261 348 M C 2.155 178.478 176.300 0.038 0.000 1.067 348 M CA 1.838 57.163 55.300 0.042 0.000 1.116 348 M CB -0.714 31.984 32.600 0.163 0.000 1.348 348 M HN 0.380 nan 8.290 nan 0.000 0.407 349 A N -1.283 121.509 122.820 -0.046 0.000 1.902 349 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 349 A C 2.210 179.714 177.584 -0.134 0.000 1.181 349 A CA 2.340 54.340 52.037 -0.062 0.000 0.623 349 A CB -1.422 17.531 19.000 -0.079 0.000 0.818 349 A HN 0.577 nan 8.150 nan 0.000 0.443 350 T N 0.003 114.370 114.554 -0.311 0.000 2.708 350 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 350 T C 1.809 176.399 174.700 -0.184 0.000 1.037 350 T CA 1.556 63.467 62.100 -0.316 0.000 1.146 350 T CB -0.215 68.330 68.868 -0.539 0.000 0.865 350 T HN 0.474 nan 8.240 nan 0.000 0.435 351 E N 1.050 121.129 120.200 -0.201 0.000 2.152 351 E HA 0.093 4.442 4.350 -0.001 0.000 0.192 351 E C 2.330 178.900 176.600 -0.050 0.000 0.983 351 E CA 0.418 56.644 56.400 -0.290 0.000 0.818 351 E CB -0.472 28.744 29.700 -0.807 0.000 0.758 351 E HN 0.447 nan 8.360 nan 0.000 0.467 352 L N 0.448 121.777 121.223 0.176 0.000 2.083 352 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 352 L C 2.552 179.470 176.870 0.081 0.000 1.083 352 L CA 1.141 56.123 54.840 0.238 0.000 0.752 352 L CB -0.259 41.899 42.059 0.164 0.000 0.899 352 L HN 0.043 nan 8.230 nan 0.000 0.433 353 R N 0.010 120.521 120.500 0.018 0.000 2.148 353 R HA -0.145 4.194 4.340 -0.001 0.000 0.227 353 R C 2.182 178.475 176.300 -0.013 0.000 1.103 353 R CA 0.964 57.061 56.100 -0.004 0.000 0.983 353 R CB -0.137 30.149 30.300 -0.022 0.000 0.874 353 R HN 0.324 nan 8.270 nan 0.000 0.451 354 K N 0.401 120.782 120.400 -0.032 0.000 2.211 354 K HA -0.073 4.246 4.320 -0.001 0.000 0.203 354 K C 1.684 178.262 176.600 -0.036 0.000 1.050 354 K CA 1.282 57.539 56.287 -0.050 0.000 0.945 354 K CB 0.185 32.623 32.500 -0.104 0.000 0.732 354 K HN 0.161 nan 8.250 nan 0.000 0.451 355 V N -3.717 116.194 119.914 -0.004 0.000 3.596 355 V HA 0.396 4.515 4.120 -0.001 0.000 0.289 355 V C 0.896 176.986 176.094 -0.006 0.000 1.336 355 V CA 0.439 62.739 62.300 -0.001 0.000 1.137 355 V CB -0.001 31.841 31.823 0.032 0.000 0.966 355 V HN 0.362 nan 8.190 nan 0.000 0.428 356 G N -0.466 108.332 108.800 -0.004 0.000 2.211 356 G HA2 0.001 3.961 3.960 -0.001 0.000 0.201 356 G HA3 0.001 3.961 3.960 -0.001 0.000 0.201 356 G C 0.403 175.295 174.900 -0.012 0.000 0.997 356 G CA 0.035 45.130 45.100 -0.008 0.000 0.652 356 G HN 1.476 nan 8.290 nan 0.000 0.500 357 A N 0.121 122.935 122.820 -0.011 0.000 2.332 357 A HA 0.673 4.993 4.320 -0.001 0.000 0.258 357 A C 0.318 177.902 177.584 0.000 0.000 1.087 357 A CA 0.564 52.594 52.037 -0.012 0.000 0.802 357 A CB 0.586 19.579 19.000 -0.011 0.000 1.042 357 A HN 0.615 nan 8.150 nan 0.000 0.489 358 E N 0.821 121.023 120.200 0.003 0.000 2.156 358 E HA 0.537 4.886 4.350 -0.001 0.000 0.279 358 E C -1.506 175.105 176.600 0.018 0.000 0.965 358 E CA -0.407 55.999 56.400 0.010 0.000 0.789 358 E CB 1.001 30.709 29.700 0.012 0.000 1.098 358 E HN 0.367 nan 8.360 nan 0.000 0.397 359 V N 4.298 124.224 119.914 0.020 0.000 2.638 359 V HA 0.256 4.376 4.120 -0.001 0.000 0.306 359 V C -0.593 175.518 176.094 0.030 0.000 1.052 359 V CA -0.879 61.437 62.300 0.027 0.000 0.885 359 V CB 1.763 33.599 31.823 0.020 0.000 0.999 359 V HN 0.761 nan 8.190 nan 0.000 0.424 360 E N 3.452 123.681 120.200 0.048 0.000 2.109 360 E HA 0.280 4.629 4.350 -0.001 0.000 0.278 360 E C -0.459 176.138 176.600 -0.005 0.000 0.954 360 E CA -0.419 56.011 56.400 0.050 0.000 0.779 360 E CB 1.136 30.907 29.700 0.118 0.000 1.093 360 E HN 0.789 nan 8.360 nan 0.000 0.401 361 E N 4.151 124.325 120.200 -0.043 0.000 1.941 361 E HA 0.233 4.582 4.350 -0.001 0.000 0.275 361 E C -0.242 176.209 176.600 -0.247 0.000 1.113 361 E CA -0.427 55.910 56.400 -0.106 0.000 0.878 361 E CB 0.464 30.148 29.700 -0.026 0.000 1.070 361 E HN 0.672 nan 8.360 nan 0.000 0.399 362 G N 2.151 110.568 108.800 -0.637 0.000 2.599 362 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.264 362 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.264 362 G C 0.538 175.121 174.900 -0.527 0.000 1.200 362 G CA -0.254 44.160 45.100 -1.144 0.000 0.896 362 G HN 0.782 nan 8.290 nan 0.000 0.536 363 H N -0.256 118.613 119.070 -0.335 0.000 2.352 363 H HA -0.122 4.433 4.556 -0.001 0.000 0.299 363 H C 1.122 176.451 175.328 0.002 0.000 1.097 363 H CA 2.283 58.289 56.048 -0.069 0.000 1.311 363 H CB 0.392 30.174 29.762 0.034 0.000 1.377 363 H HN 0.516 nan 8.280 nan 0.000 0.504 364 D N -1.873 118.443 120.400 -0.140 0.000 2.692 364 D HA 0.083 4.722 4.640 -0.001 0.000 0.290 364 D C -0.661 175.617 176.300 -0.036 0.000 1.455 364 D CA -0.516 53.432 54.000 -0.086 0.000 0.796 364 D CB -1.000 39.851 40.800 0.086 0.000 1.131 364 D HN 0.495 nan 8.370 nan 0.000 0.467 365 Y N -1.798 118.424 120.300 -0.131 0.000 2.689 365 Y HA 0.694 5.244 4.550 -0.001 0.000 0.333 365 Y C -2.027 173.788 175.900 -0.142 0.000 1.208 365 Y CA -1.769 56.230 58.100 -0.168 0.000 1.055 365 Y CB 1.273 39.681 38.460 -0.087 0.000 1.304 365 Y HN -0.065 nan 8.280 nan 0.000 0.455 366 I N 1.981 122.590 120.570 0.064 0.000 2.656 366 I HA 0.582 4.751 4.170 -0.001 0.000 0.292 366 I C -1.504 174.706 176.117 0.156 0.000 1.144 366 I CA -1.014 60.307 61.300 0.036 0.000 1.038 366 I CB 1.920 39.904 38.000 -0.027 0.000 1.244 366 I HN 0.889 nan 8.210 nan 0.000 0.420 367 R N 7.839 128.436 120.500 0.161 0.000 2.480 367 R HA 0.710 5.049 4.340 -0.001 0.000 0.306 367 R C -1.890 174.456 176.300 0.076 0.000 0.958 367 R CA -0.519 55.656 56.100 0.125 0.000 0.861 367 R CB 1.357 31.752 30.300 0.158 0.000 1.171 367 R HN 0.620 nan 8.270 nan 0.000 0.445 368 I N 3.280 123.882 120.570 0.054 0.000 2.418 368 I HA 0.275 4.444 4.170 -0.001 0.000 0.287 368 I C -0.585 175.544 176.117 0.020 0.000 1.008 368 I CA -0.650 60.672 61.300 0.035 0.000 1.104 368 I CB 2.482 40.502 38.000 0.034 0.000 1.264 368 I HN 0.529 nan 8.210 nan 0.000 0.438 369 T N 7.268 121.829 114.554 0.013 0.000 2.788 369 T HA 0.377 4.727 4.350 -0.001 0.000 0.296 369 T C -2.468 172.225 174.700 -0.012 0.000 1.009 369 T CA -1.328 60.774 62.100 0.003 0.000 0.949 369 T CB 1.273 70.146 68.868 0.009 0.000 0.946 369 T HN 0.311 nan 8.240 nan 0.000 0.453 370 P HA 0.293 nan 4.420 nan 0.000 0.272 370 P C -2.560 174.714 177.300 -0.044 0.000 1.230 370 P CA -1.387 61.679 63.100 -0.056 0.000 0.788 370 P CB -0.069 31.582 31.700 -0.081 0.000 0.949 371 P HA 0.222 nan 4.420 nan 0.000 0.278 371 P C 0.741 178.021 177.300 -0.033 0.000 1.266 371 P CA -0.268 62.812 63.100 -0.034 0.000 0.807 371 P CB 1.240 32.920 31.700 -0.034 0.000 1.094 372 E N 0.314 120.505 120.200 -0.015 0.000 2.077 372 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 372 E C 0.604 177.199 176.600 -0.007 0.000 0.989 372 E CA 1.551 57.947 56.400 -0.006 0.000 0.800 372 E CB 0.019 29.721 29.700 0.003 0.000 0.746 372 E HN 0.571 nan 8.360 nan 0.000 0.452 373 K N -0.394 120.001 120.400 -0.009 0.000 2.502 373 K HA 0.456 4.775 4.320 -0.001 0.000 0.257 373 K C -0.710 175.882 176.600 -0.013 0.000 0.938 373 K CA -0.640 55.645 56.287 -0.003 0.000 0.819 373 K CB 1.553 34.064 32.500 0.019 0.000 1.333 373 K HN -0.200 nan 8.250 nan 0.000 0.434 374 L N 2.365 123.576 121.223 -0.021 0.000 2.439 374 L HA 0.317 4.656 4.340 -0.001 0.000 0.261 374 L C 0.342 177.230 176.870 0.030 0.000 1.153 374 L CA -0.688 54.139 54.840 -0.020 0.000 0.808 374 L CB 0.517 42.550 42.059 -0.044 0.000 1.126 374 L HN 0.852 nan 8.230 nan 0.000 0.460 375 N N 0.399 119.122 118.700 0.038 0.000 2.453 375 N HA 0.303 5.042 4.740 -0.001 0.000 0.290 375 N C -0.965 174.610 175.510 0.109 0.000 1.250 375 N CA -0.727 52.372 53.050 0.083 0.000 0.815 375 N CB 1.868 40.398 38.487 0.072 0.000 1.381 375 N HN 0.335 nan 8.380 nan 0.000 0.510 376 F N 0.682 120.647 119.950 0.025 0.000 2.518 376 F HA 0.465 4.992 4.527 -0.001 0.000 0.359 376 F C -0.202 175.610 175.800 0.020 0.000 1.118 376 F CA -0.039 57.977 58.000 0.027 0.000 1.287 376 F CB 0.410 39.422 39.000 0.019 0.000 1.132 376 F HN 0.735 nan 8.300 nan 0.000 0.587 377 A N 4.734 126.892 122.820 -1.103 0.000 2.587 377 A HA 0.464 4.783 4.320 -0.001 0.000 0.293 377 A C -1.360 175.582 177.584 -1.071 0.000 1.087 377 A CA -0.842 50.703 52.037 -0.820 0.000 0.692 377 A CB 1.257 20.052 19.000 -0.342 0.000 1.291 377 A HN 0.771 nan 8.150 nan 0.000 0.407 378 E N 1.770 121.649 120.200 -0.535 0.000 2.081 378 E HA 0.452 4.801 4.350 -0.001 0.000 0.276 378 E C -0.930 175.523 176.600 -0.244 0.000 0.950 378 E CA -0.553 55.669 56.400 -0.296 0.000 0.776 378 E CB 0.485 30.138 29.700 -0.078 0.000 1.094 378 E HN 0.483 nan 8.360 nan 0.000 0.402 379 I N 3.573 123.999 120.570 -0.240 0.000 2.371 379 I HA 0.245 4.415 4.170 -0.001 0.000 0.290 379 I C 0.592 176.582 176.117 -0.213 0.000 1.028 379 I CA -0.409 60.726 61.300 -0.275 0.000 1.345 379 I CB 0.639 38.452 38.000 -0.311 0.000 1.407 379 I HN 0.542 nan 8.210 nan 0.000 0.501 380 A N 4.666 127.350 122.820 -0.227 0.000 2.354 380 A HA 0.510 4.830 4.320 -0.001 0.000 0.269 380 A C 0.926 178.437 177.584 -0.122 0.000 1.109 380 A CA -0.210 51.678 52.037 -0.249 0.000 0.800 380 A CB 0.251 18.989 19.000 -0.436 0.000 1.045 380 A HN 0.845 nan 8.150 nan 0.000 0.489 381 T N -2.120 112.386 114.554 -0.080 0.000 3.044 381 T HA 0.217 4.566 4.350 -0.001 0.000 0.260 381 T C 0.120 174.982 174.700 0.270 0.000 1.019 381 T CA 0.445 62.619 62.100 0.123 0.000 0.921 381 T CB -0.674 68.226 68.868 0.054 0.000 1.053 381 T HN 0.821 nan 8.240 nan 0.000 0.533 382 Y N 2.430 122.711 120.300 -0.031 0.000 3.721 382 Y HA -0.281 4.269 4.550 -0.001 0.000 0.218 382 Y C 0.588 176.492 175.900 0.006 0.000 1.188 382 Y CA 0.364 58.460 58.100 -0.005 0.000 1.607 382 Y CB -3.048 35.413 38.460 0.001 0.000 1.496 382 Y HN 0.357 nan 8.280 nan 0.000 0.626 383 N N -0.477 118.290 118.700 0.110 0.000 2.708 383 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 383 N C -0.681 174.896 175.510 0.113 0.000 1.097 383 N CA 1.592 54.696 53.050 0.088 0.000 0.710 383 N CB -0.577 37.951 38.487 0.069 0.000 1.032 383 N HN 0.673 nan 8.380 nan 0.000 0.551 384 D N -0.503 119.979 120.400 0.138 0.000 2.454 384 D HA 0.159 4.799 4.640 -0.001 0.000 0.247 384 D C 1.448 177.836 176.300 0.147 0.000 1.129 384 D CA -0.564 53.532 54.000 0.159 0.000 0.877 384 D CB 0.316 41.157 40.800 0.069 0.000 1.082 384 D HN 0.431 nan 8.370 nan 0.000 0.537 385 H N 2.606 121.649 119.070 -0.045 0.000 2.362 385 H HA -0.157 4.399 4.556 -0.001 0.000 0.294 385 H C 1.264 176.479 175.328 -0.189 0.000 1.113 385 H CA 1.133 57.124 56.048 -0.096 0.000 1.253 385 H CB 0.150 29.868 29.762 -0.072 0.000 1.363 385 H HN 0.216 nan 8.280 nan 0.000 0.494 386 R N -0.133 120.034 120.500 -0.555 0.000 2.189 386 R HA -0.013 4.327 4.340 -0.001 0.000 0.218 386 R C 2.122 178.260 176.300 -0.271 0.000 1.074 386 R CA 0.995 56.802 56.100 -0.489 0.000 0.991 386 R CB -0.008 29.980 30.300 -0.521 0.000 0.883 386 R HN 0.398 nan 8.270 nan 0.000 0.457 387 M N 0.283 119.797 119.600 -0.143 0.000 2.132 387 M HA -0.047 4.432 4.480 -0.001 0.000 0.263 387 M C 2.420 178.771 176.300 0.084 0.000 1.065 387 M CA 1.411 56.729 55.300 0.030 0.000 1.122 387 M CB -0.896 31.731 32.600 0.046 0.000 1.365 387 M HN 0.136 nan 8.290 nan 0.000 0.411 388 A N 0.141 122.949 122.820 -0.020 0.000 1.877 388 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 388 A C 2.226 179.696 177.584 -0.190 0.000 1.186 388 A CA 1.639 53.683 52.037 0.011 0.000 0.620 388 A CB -0.564 18.473 19.000 0.061 0.000 0.822 388 A HN 0.485 nan 8.150 nan 0.000 0.443 389 M N -1.166 118.040 119.600 -0.657 0.000 2.175 389 M HA -0.157 4.322 4.480 -0.001 0.000 0.264 389 M C 2.399 178.231 176.300 -0.780 0.000 1.063 389 M CA 1.181 55.676 55.300 -1.342 0.000 1.119 389 M CB -0.685 30.431 32.600 -2.474 0.000 1.377 389 M HN 0.547 nan 8.290 nan 0.000 0.415 390 C N -0.083 118.978 119.300 -0.398 0.000 2.432 390 C HA -0.151 4.308 4.460 -0.001 0.000 0.277 390 C C 2.465 177.323 174.990 -0.220 0.000 1.249 390 C CA 0.814 59.733 59.018 -0.164 0.000 1.725 390 C CB -1.061 26.578 27.740 -0.167 0.000 2.028 390 C HN 0.448 nan 8.230 nan 0.000 0.477 391 F N 2.042 121.960 119.950 -0.054 0.000 2.604 391 F HA -0.090 4.437 4.527 -0.001 0.000 0.298 391 F C 2.617 178.459 175.800 0.070 0.000 1.131 391 F CA 1.231 59.239 58.000 0.014 0.000 1.457 391 F CB -0.453 38.542 39.000 -0.008 0.000 1.095 391 F HN 0.290 nan 8.300 nan 0.000 0.574 392 S N 0.374 116.185 115.700 0.186 0.000 2.419 392 S HA -0.204 4.266 4.470 -0.001 0.000 0.235 392 S C 1.845 176.565 174.600 0.201 0.000 1.019 392 S CA 1.046 59.407 58.200 0.269 0.000 0.982 392 S CB -0.939 62.487 63.200 0.377 0.000 0.789 392 S HN 0.488 nan 8.310 nan 0.000 0.490 393 L N 1.086 122.390 121.223 0.135 0.000 2.456 393 L HA 0.029 4.368 4.340 -0.001 0.000 0.224 393 L C 2.352 179.365 176.870 0.238 0.000 1.148 393 L CA 0.307 55.230 54.840 0.138 0.000 0.825 393 L CB -0.660 41.466 42.059 0.112 0.000 0.937 393 L HN 0.241 nan 8.230 nan 0.000 0.450 394 V N 0.539 120.596 119.914 0.238 0.000 2.594 394 V HA -0.260 3.859 4.120 -0.001 0.000 0.253 394 V C 2.591 178.866 176.094 0.301 0.000 1.069 394 V CA 1.677 64.154 62.300 0.295 0.000 1.082 394 V CB -0.681 31.262 31.823 0.200 0.000 0.680 394 V HN 0.526 nan 8.190 nan 0.000 0.469 395 A N -0.534 122.415 122.820 0.216 0.000 2.239 395 A HA 0.075 4.394 4.320 -0.001 0.000 0.209 395 A C 1.630 179.295 177.584 0.135 0.000 1.171 395 A CA 0.626 52.765 52.037 0.171 0.000 0.768 395 A CB -0.494 18.593 19.000 0.145 0.000 0.790 395 A HN 0.560 nan 8.150 nan 0.000 0.478 396 L N 1.039 122.327 121.223 0.109 0.000 2.779 396 L HA 0.118 4.457 4.340 -0.001 0.000 0.239 396 L C 0.870 177.760 176.870 0.033 0.000 1.245 396 L CA 0.004 54.813 54.840 -0.051 0.000 1.064 396 L CB -0.677 41.188 42.059 -0.323 0.000 1.350 396 L HN 0.524 nan 8.230 nan 0.000 0.455 397 S N -3.558 112.275 115.700 0.221 0.000 2.971 397 S HA 0.361 4.830 4.470 -0.001 0.000 0.320 397 S C 0.311 175.012 174.600 0.168 0.000 1.111 397 S CA -0.786 57.592 58.200 0.296 0.000 0.870 397 S CB 1.329 64.762 63.200 0.387 0.000 1.331 397 S HN 0.022 nan 8.310 nan 0.000 0.635 398 D N 0.873 121.360 120.400 0.146 0.000 2.340 398 D HA 0.186 4.825 4.640 -0.001 0.000 0.220 398 D C 0.296 176.660 176.300 0.107 0.000 1.039 398 D CA 0.731 54.794 54.000 0.104 0.000 0.866 398 D CB 0.322 41.173 40.800 0.084 0.000 0.913 398 D HN 0.496 nan 8.370 nan 0.000 0.523 399 T N 1.319 115.953 114.554 0.133 0.000 2.855 399 T HA 0.398 4.747 4.350 -0.001 0.000 0.281 399 T C -2.684 172.123 174.700 0.179 0.000 1.007 399 T CA -2.260 59.931 62.100 0.152 0.000 1.009 399 T CB 2.167 71.134 68.868 0.164 0.000 0.983 399 T HN -0.221 nan 8.240 nan 0.000 0.455 400 P HA 0.446 nan 4.420 nan 0.000 0.277 400 P C -1.139 176.340 177.300 0.299 0.000 1.271 400 P CA -0.502 62.736 63.100 0.230 0.000 0.795 400 P CB 0.951 32.780 31.700 0.215 0.000 1.101 401 V N -0.575 119.469 119.914 0.217 0.000 2.971 401 V HA 0.451 4.570 4.120 -0.001 0.000 0.309 401 V C -1.020 175.117 176.094 0.071 0.000 1.130 401 V CA -0.355 61.973 62.300 0.047 0.000 0.964 401 V CB 2.450 34.304 31.823 0.052 0.000 1.029 401 V HN 0.551 nan 8.190 nan 0.000 0.427 402 T N 7.163 121.671 114.554 -0.076 0.000 2.779 402 T HA 0.602 4.951 4.350 -0.001 0.000 0.280 402 T C -0.654 174.011 174.700 -0.058 0.000 0.987 402 T CA -0.250 61.862 62.100 0.020 0.000 0.966 402 T CB 0.878 69.839 68.868 0.154 0.000 0.933 402 T HN 0.443 nan 8.240 nan 0.000 0.442 403 I N 4.414 124.957 120.570 -0.044 0.000 2.339 403 I HA 0.347 4.517 4.170 -0.001 0.000 0.290 403 I C 0.221 176.307 176.117 -0.052 0.000 0.994 403 I CA -0.768 60.511 61.300 -0.035 0.000 1.191 403 I CB 1.085 39.094 38.000 0.015 0.000 1.343 403 I HN 0.488 nan 8.210 nan 0.000 0.458 404 L N 5.197 126.388 121.223 -0.053 0.000 2.417 404 L HA 0.180 4.520 4.340 -0.001 0.000 0.268 404 L C 0.608 177.462 176.870 -0.026 0.000 1.158 404 L CA -0.155 54.655 54.840 -0.051 0.000 0.819 404 L CB 0.135 42.149 42.059 -0.074 0.000 1.112 404 L HN 0.625 nan 8.230 nan 0.000 0.458 405 D N 1.748 122.136 120.400 -0.021 0.000 2.737 405 D HA -0.128 4.511 4.640 -0.001 0.000 0.238 405 D C -1.392 174.933 176.300 0.042 0.000 1.157 405 D CA 0.292 54.295 54.000 0.004 0.000 0.694 405 D CB 0.031 40.833 40.800 0.004 0.000 1.021 405 D HN 0.366 nan 8.370 nan 0.000 0.420 406 P HA -0.190 nan 4.420 nan 0.000 0.219 406 P C 1.065 178.494 177.300 0.214 0.000 1.146 406 P CA 0.987 64.162 63.100 0.126 0.000 0.808 406 P CB 0.087 31.717 31.700 -0.116 0.000 0.779 407 K N -0.097 120.375 120.400 0.120 0.000 2.515 407 K HA -0.062 4.257 4.320 -0.001 0.000 0.196 407 K C 2.126 178.790 176.600 0.105 0.000 1.038 407 K CA 1.078 57.436 56.287 0.118 0.000 0.967 407 K CB -0.730 31.815 32.500 0.074 0.000 0.780 407 K HN 0.348 nan 8.250 nan 0.000 0.483 408 C N 0.031 119.392 119.300 0.101 0.000 2.437 408 C HA -0.046 4.413 4.460 -0.001 0.000 0.283 408 C C 2.650 177.698 174.990 0.096 0.000 1.424 408 C CA 0.741 59.810 59.018 0.086 0.000 1.782 408 C CB -1.604 26.187 27.740 0.084 0.000 1.833 408 C HN 0.461 nan 8.230 nan 0.000 0.532 409 T N -0.579 114.039 114.554 0.106 0.000 2.977 409 T HA 0.015 4.364 4.350 -0.001 0.000 0.271 409 T C 1.859 176.624 174.700 0.107 0.000 1.105 409 T CA 1.438 63.581 62.100 0.070 0.000 1.116 409 T CB -0.604 68.232 68.868 -0.054 0.000 0.878 409 T HN 0.794 nan 8.240 nan 0.000 0.509 410 A N 1.497 124.375 122.820 0.096 0.000 2.178 410 A HA 0.016 4.335 4.320 -0.001 0.000 0.218 410 A C 2.314 179.917 177.584 0.031 0.000 1.157 410 A CA 1.533 53.622 52.037 0.086 0.000 0.689 410 A CB -0.764 18.278 19.000 0.070 0.000 0.787 410 A HN 0.625 nan 8.150 nan 0.000 0.465 411 K N -0.368 120.009 120.400 -0.039 0.000 2.074 411 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 411 K C 1.608 178.122 176.600 -0.143 0.000 1.048 411 K CA 2.051 58.234 56.287 -0.174 0.000 0.926 411 K CB -0.066 32.134 32.500 -0.500 0.000 0.713 411 K HN 0.639 nan 8.250 nan 0.000 0.444 412 T N -3.944 110.591 114.554 -0.031 0.000 3.041 412 T HA 0.164 4.513 4.350 -0.001 0.000 0.276 412 T C -0.112 174.702 174.700 0.190 0.000 0.948 412 T CA -0.602 61.545 62.100 0.077 0.000 0.885 412 T CB 0.458 69.434 68.868 0.180 0.000 1.175 412 T HN 0.045 nan 8.240 nan 0.000 0.529 413 F N 2.092 122.078 119.950 0.059 0.000 3.159 413 F HA 0.466 4.993 4.527 -0.001 0.000 0.394 413 F C -2.793 173.063 175.800 0.094 0.000 1.214 413 F CA -3.016 55.039 58.000 0.092 0.000 1.241 413 F CB 1.750 40.819 39.000 0.114 0.000 2.238 413 F HN -0.196 nan 8.300 nan 0.000 0.658 414 P HA -0.126 nan 4.420 nan 0.000 0.216 414 P C 0.585 178.007 177.300 0.203 0.000 1.150 414 P CA 1.581 64.813 63.100 0.220 0.000 0.843 414 P CB 0.364 32.159 31.700 0.159 0.000 0.787 415 D N -2.641 117.928 120.400 0.281 0.000 2.370 415 D HA -0.008 4.632 4.640 -0.001 0.000 0.230 415 D C 1.317 177.547 176.300 -0.118 0.000 1.143 415 D CA -0.232 53.856 54.000 0.147 0.000 0.834 415 D CB -0.791 40.133 40.800 0.206 0.000 0.944 415 D HN 0.175 nan 8.370 nan 0.000 0.504 416 Y N 0.773 120.715 120.300 -0.595 0.000 2.069 416 Y HA -0.326 4.223 4.550 -0.001 0.000 0.278 416 Y C 1.546 177.075 175.900 -0.619 0.000 1.175 416 Y CA 1.752 59.145 58.100 -1.178 0.000 1.134 416 Y CB -0.382 37.284 38.460 -1.324 0.000 0.965 416 Y HN -0.092 nan 8.280 nan 0.000 0.498 417 F N 0.482 120.239 119.950 -0.321 0.000 2.234 417 F HA -0.118 4.408 4.527 -0.001 0.000 0.299 417 F C 2.599 178.249 175.800 -0.250 0.000 1.087 417 F CA 1.641 59.464 58.000 -0.294 0.000 1.340 417 F CB -0.630 38.330 39.000 -0.066 0.000 1.031 417 F HN 0.155 nan 8.300 nan 0.000 0.500 418 E N 0.423 120.607 120.200 -0.027 0.000 2.106 418 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 418 E C 1.917 178.445 176.600 -0.121 0.000 0.984 418 E CA 1.075 57.452 56.400 -0.038 0.000 0.806 418 E CB -0.054 29.645 29.700 -0.002 0.000 0.750 418 E HN 0.384 nan 8.360 nan 0.000 0.458 419 Q N 0.293 119.967 119.800 -0.210 0.000 2.123 419 Q HA -0.110 4.230 4.340 -0.001 0.000 0.199 419 Q C 2.357 178.147 176.000 -0.351 0.000 0.966 419 Q CA 0.686 56.323 55.803 -0.276 0.000 0.845 419 Q CB -0.388 28.217 28.738 -0.220 0.000 0.907 419 Q HN 0.267 nan 8.270 nan 0.000 0.439 420 L N 0.714 121.734 121.223 -0.339 0.000 2.093 420 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 420 L C 2.098 178.909 176.870 -0.099 0.000 1.085 420 L CA 1.882 56.626 54.840 -0.160 0.000 0.755 420 L CB -0.670 41.211 42.059 -0.296 0.000 0.904 420 L HN 0.092 nan 8.230 nan 0.000 0.435 421 A N -0.327 122.438 122.820 -0.091 0.000 1.969 421 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 421 A C 2.523 180.069 177.584 -0.062 0.000 1.169 421 A CA 1.564 53.575 52.037 -0.043 0.000 0.635 421 A CB -0.667 18.321 19.000 -0.021 0.000 0.810 421 A HN 0.524 nan 8.150 nan 0.000 0.445 422 R N 0.437 120.876 120.500 -0.101 0.000 2.091 422 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 422 R C 1.837 178.077 176.300 -0.099 0.000 1.136 422 R CA 1.995 58.034 56.100 -0.102 0.000 0.959 422 R CB -0.451 29.766 30.300 -0.138 0.000 0.856 422 R HN 0.717 nan 8.270 nan 0.000 0.437 423 I N -1.683 118.817 120.570 -0.116 0.000 3.793 423 I HA 0.184 4.353 4.170 -0.001 0.000 0.315 423 I C -0.186 175.906 176.117 -0.041 0.000 1.275 423 I CA -0.144 61.105 61.300 -0.084 0.000 1.214 423 I CB 0.443 38.386 38.000 -0.095 0.000 1.018 423 I HN -0.149 nan 8.210 nan 0.000 0.439 424 S N 2.658 118.339 115.700 -0.032 0.000 2.499 424 S HA 0.357 4.826 4.470 -0.001 0.000 0.275 424 S C -0.099 174.492 174.600 -0.014 0.000 1.257 424 S CA -0.476 57.717 58.200 -0.011 0.000 1.050 424 S CB 0.705 63.906 63.200 0.001 0.000 0.937 424 S HN 0.312 nan 8.310 nan 0.000 0.490 425 Q N 1.146 120.940 119.800 -0.011 0.000 2.377 425 Q HA 0.559 4.899 4.340 -0.001 0.000 0.271 425 Q C 0.356 176.354 176.000 -0.005 0.000 1.077 425 Q CA -0.715 55.081 55.803 -0.011 0.000 0.820 425 Q CB 1.807 30.536 28.738 -0.014 0.000 1.347 425 Q HN 0.651 nan 8.270 nan 0.000 0.444 426 A N 0.401 123.219 122.820 -0.004 0.000 2.081 426 A HA 0.481 4.800 4.320 -0.001 0.000 0.214 426 A C 0.690 178.274 177.584 0.000 0.000 1.158 426 A CA 1.191 53.229 52.037 0.001 0.000 0.724 426 A CB 0.239 19.240 19.000 0.001 0.000 0.826 426 A HN 0.646 nan 8.150 nan 0.000 0.463 427 A N 0.000 122.818 122.820 -0.003 0.000 2.254 427 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 427 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 427 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 427 A HN 0.000 nan 8.150 nan 0.000 0.486