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 3fjz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESLTLQPIA RVDGTINLPG SKSVSNRALL LAALAHGKTV LTNLLDSDDV DATA SEQUENCE RHMLNALTAL GVSYTLSADR TRCEIIGNGG PLHAEGALEL FLGNAGIAMR 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 E N 1.838 122.024 120.200 -0.022 0.000 2.392 2 E HA 0.716 5.065 4.350 -0.001 0.000 0.259 2 E C -0.549 176.030 176.600 -0.036 0.000 1.108 2 E CA 0.086 56.471 56.400 -0.025 0.000 0.916 2 E CB 1.014 30.703 29.700 -0.019 0.000 0.989 2 E HN 0.743 nan 8.360 nan 0.000 0.432 3 S N 1.516 117.188 115.700 -0.046 0.000 2.588 3 S HA 0.606 5.075 4.470 -0.001 0.000 0.269 3 S C -1.378 173.167 174.600 -0.092 0.000 1.157 3 S CA -1.080 57.083 58.200 -0.062 0.000 0.824 3 S CB 1.107 64.284 63.200 -0.037 0.000 1.126 3 S HN 0.455 nan 8.310 nan 0.000 0.464 4 L N 0.884 122.025 121.223 -0.136 0.000 2.431 4 L HA 0.802 5.142 4.340 -0.001 0.000 0.266 4 L C -1.442 175.348 176.870 -0.133 0.000 0.978 4 L CA -0.223 54.502 54.840 -0.192 0.000 0.822 4 L CB 2.258 44.070 42.059 -0.411 0.000 1.310 4 L HN 0.879 nan 8.230 nan 0.000 0.409 5 T N 5.524 120.033 114.554 -0.076 0.000 2.779 5 T HA 0.506 4.855 4.350 -0.001 0.000 0.280 5 T C -0.326 174.371 174.700 -0.005 0.000 0.987 5 T CA -0.301 61.802 62.100 0.005 0.000 0.966 5 T CB 1.102 70.004 68.868 0.056 0.000 0.933 5 T HN 0.402 nan 8.240 nan 0.000 0.442 6 L N 3.923 125.166 121.223 0.033 0.000 2.264 6 L HA 0.368 4.708 4.340 -0.001 0.000 0.289 6 L C 0.580 177.499 176.870 0.081 0.000 1.044 6 L CA -1.039 53.832 54.840 0.053 0.000 0.807 6 L CB 1.053 43.169 42.059 0.096 0.000 1.192 6 L HN 0.410 nan 8.230 nan 0.000 0.425 7 Q N 3.412 123.249 119.800 0.061 0.000 2.394 7 Q HA 0.278 4.617 4.340 -0.001 0.000 0.248 7 Q C -2.164 173.880 176.000 0.072 0.000 0.992 7 Q CA -1.823 54.017 55.803 0.062 0.000 0.888 7 Q CB 0.324 29.085 28.738 0.039 0.000 1.257 7 Q HN 0.298 nan 8.270 nan 0.000 0.462 8 P HA 0.035 nan 4.420 nan 0.000 0.264 8 P C -0.556 176.778 177.300 0.057 0.000 1.183 8 P CA 0.554 63.700 63.100 0.077 0.000 0.763 8 P CB 0.348 32.092 31.700 0.073 0.000 0.807 9 I N 2.237 122.839 120.570 0.053 0.000 2.330 9 I HA 0.253 4.422 4.170 -0.001 0.000 0.289 9 I C 1.243 177.373 176.117 0.020 0.000 1.001 9 I CA -0.345 60.975 61.300 0.033 0.000 1.193 9 I CB 1.665 39.684 38.000 0.030 0.000 1.345 9 I HN 0.362 nan 8.210 nan 0.000 0.461 10 A N 6.380 129.210 122.820 0.016 0.000 1.968 10 A HA 0.053 4.372 4.320 -0.001 0.000 0.217 10 A C 1.119 178.702 177.584 -0.001 0.000 1.169 10 A CA 1.139 53.182 52.037 0.011 0.000 0.638 10 A CB 0.073 19.079 19.000 0.011 0.000 0.812 10 A HN 0.770 nan 8.150 nan 0.000 0.446 11 R N -1.754 118.744 120.500 -0.005 0.000 2.664 11 R HA 0.456 4.796 4.340 -0.001 0.000 0.266 11 R C -1.926 174.368 176.300 -0.010 0.000 1.046 11 R CA -0.157 55.936 56.100 -0.012 0.000 0.885 11 R CB 1.485 31.780 30.300 -0.009 0.000 1.254 11 R HN 0.333 nan 8.270 nan 0.000 0.465 12 V N -0.270 119.637 119.914 -0.012 0.000 2.769 12 V HA 0.788 4.908 4.120 -0.001 0.000 0.312 12 V C -0.991 175.099 176.094 -0.007 0.000 1.061 12 V CA -0.507 61.792 62.300 -0.002 0.000 0.931 12 V CB 1.921 33.754 31.823 0.017 0.000 1.010 12 V HN 0.859 nan 8.190 nan 0.000 0.433 13 D N 0.864 121.258 120.400 -0.011 0.000 2.734 13 D HA 0.583 5.222 4.640 -0.001 0.000 0.224 13 D C -0.332 175.947 176.300 -0.034 0.000 1.222 13 D CA 0.754 54.742 54.000 -0.021 0.000 0.761 13 D CB 2.166 42.953 40.800 -0.023 0.000 1.569 13 D HN 1.446 nan 8.370 nan 0.000 0.477 14 G N 0.969 109.742 108.800 -0.045 0.000 2.320 14 G HA2 0.250 4.210 3.960 -0.001 0.000 0.274 14 G HA3 0.250 4.210 3.960 -0.001 0.000 0.274 14 G C -1.470 173.383 174.900 -0.079 0.000 1.324 14 G CA -0.409 44.652 45.100 -0.064 0.000 0.957 14 G HN 0.466 nan 8.290 nan 0.000 0.481 15 T N 0.803 115.299 114.554 -0.096 0.000 2.886 15 T HA 0.649 4.998 4.350 -0.001 0.000 0.292 15 T C -0.642 173.974 174.700 -0.139 0.000 1.012 15 T CA -0.441 61.596 62.100 -0.106 0.000 0.982 15 T CB 1.474 70.285 68.868 -0.095 0.000 1.018 15 T HN 0.548 nan 8.240 nan 0.000 0.451 16 I N 3.493 123.967 120.570 -0.161 0.000 2.436 16 I HA 0.356 4.525 4.170 -0.001 0.000 0.289 16 I C -0.396 175.651 176.117 -0.116 0.000 1.010 16 I CA -0.998 60.168 61.300 -0.223 0.000 1.098 16 I CB 1.813 39.523 38.000 -0.482 0.000 1.266 16 I HN 0.551 nan 8.210 nan 0.000 0.434 17 N N 7.274 125.922 118.700 -0.087 0.000 2.420 17 N HA 0.362 5.101 4.740 -0.001 0.000 0.249 17 N C -0.181 175.305 175.510 -0.039 0.000 1.033 17 N CA -0.422 52.602 53.050 -0.043 0.000 0.944 17 N CB 1.521 39.987 38.487 -0.034 0.000 1.113 17 N HN 0.449 nan 8.380 nan 0.000 0.502 18 L N 3.454 124.662 121.223 -0.025 0.000 2.483 18 L HA 0.186 4.525 4.340 -0.001 0.000 0.276 18 L C -1.441 175.372 176.870 -0.095 0.000 1.213 18 L CA -1.172 53.642 54.840 -0.042 0.000 0.843 18 L CB -0.108 41.944 42.059 -0.012 0.000 1.107 18 L HN 0.259 nan 8.230 nan 0.000 0.487 19 P HA 0.120 nan 4.420 nan 0.000 0.276 19 P C -0.194 177.015 177.300 -0.152 0.000 1.252 19 P CA -0.431 62.542 63.100 -0.211 0.000 0.802 19 P CB 0.570 32.014 31.700 -0.427 0.000 1.035 20 G N 0.389 109.131 108.800 -0.095 0.000 2.614 20 G HA2 0.178 4.138 3.960 -0.001 0.000 0.239 20 G HA3 0.178 4.138 3.960 -0.001 0.000 0.239 20 G C 0.062 174.930 174.900 -0.052 0.000 1.240 20 G CA -0.251 44.815 45.100 -0.056 0.000 0.842 20 G HN 0.538 nan 8.290 nan 0.000 0.584 21 S N 0.076 115.766 115.700 -0.015 0.000 2.510 21 S HA 0.068 4.537 4.470 -0.001 0.000 0.279 21 S C 1.574 176.183 174.600 0.015 0.000 1.284 21 S CA -0.338 57.867 58.200 0.007 0.000 1.059 21 S CB 0.954 64.176 63.200 0.037 0.000 0.901 21 S HN 0.681 nan 8.310 nan 0.000 0.491 22 K N 3.666 124.075 120.400 0.015 0.000 2.057 22 K HA -0.072 4.248 4.320 -0.001 0.000 0.206 22 K C 1.922 178.534 176.600 0.021 0.000 1.050 22 K CA 1.752 58.044 56.287 0.008 0.000 0.935 22 K CB -0.675 31.830 32.500 0.008 0.000 0.715 22 K HN 0.675 nan 8.250 nan 0.000 0.439 23 S N 0.747 116.482 115.700 0.058 0.000 2.359 23 S HA -0.115 4.354 4.470 -0.001 0.000 0.224 23 S C 2.045 176.684 174.600 0.065 0.000 1.035 23 S CA 1.485 59.734 58.200 0.081 0.000 1.018 23 S CB -0.197 63.121 63.200 0.196 0.000 0.876 23 S HN 0.147 nan 8.310 nan 0.000 0.448 24 V N 1.325 121.286 119.914 0.080 0.000 2.379 24 V HA -0.105 4.014 4.120 -0.001 0.000 0.245 24 V C 2.416 178.551 176.094 0.069 0.000 1.044 24 V CA 1.616 63.974 62.300 0.097 0.000 1.036 24 V CB -0.896 31.014 31.823 0.144 0.000 0.664 24 V HN 0.396 nan 8.190 nan 0.000 0.453 25 S N 0.827 116.555 115.700 0.047 0.000 2.353 25 S HA -0.226 4.243 4.470 -0.001 0.000 0.222 25 S C 1.908 176.488 174.600 -0.033 0.000 1.035 25 S CA 1.936 60.146 58.200 0.017 0.000 1.025 25 S CB -0.465 62.733 63.200 -0.004 0.000 0.902 25 S HN 0.592 nan 8.310 nan 0.000 0.440 26 N N 0.730 119.404 118.700 -0.043 0.000 2.270 26 N HA 0.057 4.796 4.740 -0.001 0.000 0.181 26 N C 1.750 177.190 175.510 -0.117 0.000 1.016 26 N CA 0.682 53.685 53.050 -0.077 0.000 0.870 26 N CB -0.171 38.277 38.487 -0.064 0.000 0.979 26 N HN 0.334 nan 8.380 nan 0.000 0.431 27 R N 0.299 120.736 120.500 -0.106 0.000 2.075 27 R HA 0.078 4.417 4.340 -0.001 0.000 0.232 27 R C 2.103 178.227 176.300 -0.293 0.000 1.126 27 R CA 1.255 57.251 56.100 -0.173 0.000 0.963 27 R CB -0.278 29.954 30.300 -0.114 0.000 0.858 27 R HN 0.153 nan 8.270 nan 0.000 0.435 28 A N 1.102 123.797 122.820 -0.207 0.000 1.933 28 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 28 A C 2.146 179.553 177.584 -0.294 0.000 1.175 28 A CA 1.137 53.021 52.037 -0.256 0.000 0.628 28 A CB -0.495 18.497 19.000 -0.013 0.000 0.814 28 A HN 0.173 nan 8.150 nan 0.000 0.444 29 L N -1.180 119.923 121.223 -0.200 0.000 2.017 29 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 29 L C 2.560 179.279 176.870 -0.250 0.000 1.073 29 L CA 1.216 55.937 54.840 -0.197 0.000 0.745 29 L CB -0.485 41.469 42.059 -0.175 0.000 0.894 29 L HN 0.478 nan 8.230 nan 0.000 0.432 30 L N -0.216 120.842 121.223 -0.275 0.000 2.046 30 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 30 L C 2.274 178.896 176.870 -0.413 0.000 1.077 30 L CA 1.736 56.408 54.840 -0.280 0.000 0.747 30 L CB -0.424 41.488 42.059 -0.244 0.000 0.896 30 L HN 0.101 nan 8.230 nan 0.000 0.432 31 L N -0.674 120.143 121.223 -0.677 0.000 2.093 31 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 31 L C 2.664 179.030 176.870 -0.840 0.000 1.085 31 L CA 1.054 55.258 54.840 -1.062 0.000 0.755 31 L CB -0.941 40.056 42.059 -1.771 0.000 0.904 31 L HN 0.374 nan 8.230 nan 0.000 0.435 32 A N 0.139 122.569 122.820 -0.649 0.000 1.933 32 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 32 A C 2.531 180.076 177.584 -0.064 0.000 1.175 32 A CA 1.693 53.669 52.037 -0.101 0.000 0.628 32 A CB -0.607 18.412 19.000 0.032 0.000 0.814 32 A HN 0.398 nan 8.150 nan 0.000 0.444 33 A N -0.408 122.333 122.820 -0.130 0.000 1.930 33 A HA 0.021 4.341 4.320 -0.001 0.000 0.217 33 A C 2.100 179.643 177.584 -0.069 0.000 1.175 33 A CA 1.426 53.420 52.037 -0.072 0.000 0.627 33 A CB -0.496 18.456 19.000 -0.080 0.000 0.815 33 A HN 0.465 nan 8.150 nan 0.000 0.443 34 L N -0.774 120.387 121.223 -0.103 0.000 2.240 34 L HA 0.090 4.430 4.340 -0.001 0.000 0.211 34 L C 1.722 178.617 176.870 0.042 0.000 1.106 34 L CA 0.170 54.991 54.840 -0.032 0.000 0.793 34 L CB -0.526 41.533 42.059 0.001 0.000 0.927 34 L HN 0.404 nan 8.230 nan 0.000 0.446 35 A N -0.881 121.983 122.820 0.074 0.000 2.327 35 A HA 0.243 4.563 4.320 -0.001 0.000 0.255 35 A C -0.699 176.937 177.584 0.087 0.000 1.099 35 A CA -0.186 51.981 52.037 0.217 0.000 0.801 35 A CB -0.063 19.142 19.000 0.341 0.000 1.062 35 A HN 0.247 nan 8.150 nan 0.000 0.496 36 H N -0.809 118.345 119.070 0.140 0.000 2.489 36 H HA 0.560 5.116 4.556 -0.001 0.000 0.322 36 H C 0.789 176.171 175.328 0.091 0.000 1.091 36 H CA 0.949 57.055 56.048 0.097 0.000 1.291 36 H CB 1.111 30.920 29.762 0.078 0.000 1.436 36 H HN 1.370 nan 8.280 nan 0.000 0.480 37 G N 1.655 110.551 108.800 0.161 0.000 2.603 37 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.686 37 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.686 37 G C -1.043 173.915 174.900 0.096 0.000 1.286 37 G CA -0.894 44.276 45.100 0.118 0.000 0.871 37 G HN 0.708 nan 8.290 nan 0.000 0.568 38 K N 0.062 120.510 120.400 0.079 0.000 2.213 38 K HA 0.664 4.983 4.320 -0.001 0.000 0.270 38 K C -0.286 176.361 176.600 0.077 0.000 1.002 38 K CA -0.345 55.988 56.287 0.076 0.000 0.868 38 K CB 0.901 33.439 32.500 0.063 0.000 1.093 38 K HN 0.543 nan 8.250 nan 0.000 0.454 39 T N 2.917 117.528 114.554 0.095 0.000 2.824 39 T HA 0.305 4.655 4.350 -0.001 0.000 0.280 39 T C -0.910 173.846 174.700 0.094 0.000 0.995 39 T CA -0.618 61.541 62.100 0.098 0.000 1.009 39 T CB 1.439 70.407 68.868 0.167 0.000 0.955 39 T HN 0.295 nan 8.240 nan 0.000 0.452 40 V N 5.142 125.108 119.914 0.086 0.000 2.334 40 V HA 0.404 4.523 4.120 -0.001 0.000 0.281 40 V C -0.240 175.920 176.094 0.110 0.000 1.016 40 V CA -0.730 61.620 62.300 0.084 0.000 0.832 40 V CB 0.966 32.827 31.823 0.063 0.000 0.999 40 V HN 0.707 nan 8.190 nan 0.000 0.439 41 L N 5.453 126.743 121.223 0.110 0.000 2.289 41 L HA 0.681 5.021 4.340 -0.001 0.000 0.285 41 L C 0.502 177.421 176.870 0.081 0.000 1.049 41 L CA -0.198 54.726 54.840 0.139 0.000 0.804 41 L CB 1.879 44.017 42.059 0.132 0.000 1.195 41 L HN 0.747 nan 8.230 nan 0.000 0.428 42 T N -1.243 113.348 114.554 0.062 0.000 2.908 42 T HA 0.300 4.649 4.350 -0.001 0.000 0.290 42 T C 0.394 175.098 174.700 0.007 0.000 1.034 42 T CA -0.729 61.385 62.100 0.023 0.000 1.010 42 T CB 1.750 70.621 68.868 0.004 0.000 1.068 42 T HN 0.782 nan 8.240 nan 0.000 0.481 43 N N -0.337 118.363 118.700 -0.001 0.000 2.741 43 N HA -0.160 4.579 4.740 -0.001 0.000 0.250 43 N C -0.393 175.115 175.510 -0.003 0.000 1.115 43 N CA 0.015 53.059 53.050 -0.011 0.000 0.724 43 N CB -0.841 37.629 38.487 -0.028 0.000 1.090 43 N HN 0.717 nan 8.380 nan 0.000 0.558 44 L N 1.557 122.785 121.223 0.008 0.000 2.456 44 L HA 0.258 4.597 4.340 -0.001 0.000 0.272 44 L C 0.293 177.155 176.870 -0.012 0.000 1.189 44 L CA 0.056 54.900 54.840 0.006 0.000 0.846 44 L CB 0.526 42.586 42.059 0.002 0.000 1.111 44 L HN 0.216 nan 8.230 nan 0.000 0.475 45 L N 4.134 125.345 121.223 -0.020 0.000 2.380 45 L HA 0.285 4.625 4.340 -0.001 0.000 0.273 45 L C -0.647 176.206 176.870 -0.028 0.000 1.138 45 L CA 0.224 55.044 54.840 -0.032 0.000 0.832 45 L CB 0.648 42.684 42.059 -0.039 0.000 1.124 45 L HN 0.725 nan 8.230 nan 0.000 0.454 46 D N 3.397 123.787 120.400 -0.017 0.000 2.427 46 D HA 0.543 5.183 4.640 -0.001 0.000 0.226 46 D C -0.943 175.355 176.300 -0.003 0.000 1.076 46 D CA 0.138 54.132 54.000 -0.010 0.000 0.849 46 D CB 0.699 41.503 40.800 0.007 0.000 1.052 46 D HN 0.707 nan 8.370 nan 0.000 0.515 47 S N 2.166 117.851 115.700 -0.024 0.000 2.643 47 S HA 0.307 4.776 4.470 -0.001 0.000 0.270 47 S C 0.373 174.929 174.600 -0.074 0.000 1.166 47 S CA -0.798 57.389 58.200 -0.022 0.000 0.815 47 S CB 1.177 64.370 63.200 -0.012 0.000 1.139 47 S HN 0.096 nan 8.310 nan 0.000 0.472 48 D N 1.151 121.500 120.400 -0.085 0.000 2.116 48 D HA -0.093 4.547 4.640 -0.001 0.000 0.193 48 D C 1.068 177.254 176.300 -0.190 0.000 0.998 48 D CA 1.762 55.657 54.000 -0.175 0.000 0.836 48 D CB -0.463 40.299 40.800 -0.063 0.000 0.951 48 D HN 0.617 nan 8.370 nan 0.000 0.449 49 D N -0.139 120.223 120.400 -0.063 0.000 2.144 49 D HA -0.092 4.548 4.640 -0.001 0.000 0.199 49 D C 2.213 178.498 176.300 -0.026 0.000 0.984 49 D CA 0.394 54.392 54.000 -0.003 0.000 0.834 49 D CB -0.106 40.671 40.800 -0.039 0.000 0.955 49 D HN 0.101 nan 8.370 nan 0.000 0.465 50 V N 0.352 120.228 119.914 -0.063 0.000 2.488 50 V HA -0.109 4.011 4.120 -0.001 0.000 0.246 50 V C 2.449 178.493 176.094 -0.083 0.000 1.046 50 V CA 1.095 63.356 62.300 -0.066 0.000 1.053 50 V CB -0.362 31.422 31.823 -0.063 0.000 0.679 50 V HN 0.095 nan 8.190 nan 0.000 0.458 51 R N -0.623 119.800 120.500 -0.128 0.000 2.105 51 R HA -0.196 4.144 4.340 -0.001 0.000 0.239 51 R C 2.386 178.619 176.300 -0.112 0.000 1.135 51 R CA 1.671 57.686 56.100 -0.141 0.000 0.967 51 R CB -0.273 29.906 30.300 -0.202 0.000 0.861 51 R HN 0.559 nan 8.270 nan 0.000 0.442 52 H N -0.166 118.914 119.070 0.017 0.000 2.389 52 H HA -0.117 4.438 4.556 -0.001 0.000 0.299 52 H C 1.906 177.235 175.328 0.001 0.000 1.081 52 H CA 1.748 57.812 56.048 0.027 0.000 1.345 52 H CB -0.206 29.554 29.762 -0.003 0.000 1.393 52 H HN 0.236 nan 8.280 nan 0.000 0.520 53 M N 0.655 120.297 119.600 0.071 0.000 2.099 53 M HA -0.068 4.411 4.480 -0.001 0.000 0.262 53 M C 2.079 178.370 176.300 -0.015 0.000 1.067 53 M CA 1.286 56.588 55.300 0.004 0.000 1.124 53 M CB -0.657 31.915 32.600 -0.047 0.000 1.353 53 M HN 0.115 nan 8.290 nan 0.000 0.410 54 L N -0.113 121.082 121.223 -0.047 0.000 2.042 54 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 54 L C 2.061 179.004 176.870 0.123 0.000 1.076 54 L CA 1.857 56.654 54.840 -0.071 0.000 0.749 54 L CB -0.986 41.005 42.059 -0.113 0.000 0.893 54 L HN 0.472 nan 8.230 nan 0.000 0.432 55 N N -0.391 118.383 118.700 0.124 0.000 2.166 55 N HA -0.164 4.575 4.740 -0.001 0.000 0.186 55 N C 1.920 177.511 175.510 0.134 0.000 1.019 55 N CA 0.919 54.060 53.050 0.152 0.000 0.856 55 N CB -0.145 38.441 38.487 0.165 0.000 0.993 55 N HN 0.333 nan 8.380 nan 0.000 0.426 56 A N 1.416 124.302 122.820 0.109 0.000 1.877 56 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 56 A C 2.149 179.776 177.584 0.072 0.000 1.186 56 A CA 0.962 53.045 52.037 0.076 0.000 0.620 56 A CB -0.681 18.344 19.000 0.041 0.000 0.822 56 A HN 0.155 nan 8.150 nan 0.000 0.443 57 L N -0.831 120.442 121.223 0.083 0.000 2.046 57 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 57 L C 2.798 179.763 176.870 0.159 0.000 1.077 57 L CA 1.792 56.696 54.840 0.106 0.000 0.747 57 L CB -1.095 41.026 42.059 0.103 0.000 0.896 57 L HN 0.336 nan 8.230 nan 0.000 0.432 58 T N 0.058 114.744 114.554 0.222 0.000 2.720 58 T HA -0.206 4.144 4.350 -0.001 0.000 0.268 58 T C 1.970 176.708 174.700 0.063 0.000 1.037 58 T CA 1.494 63.667 62.100 0.121 0.000 1.144 58 T CB -0.226 68.703 68.868 0.101 0.000 0.864 58 T HN 0.467 nan 8.240 nan 0.000 0.444 59 A N 0.823 123.685 122.820 0.071 0.000 1.969 59 A HA 0.096 4.415 4.320 -0.001 0.000 0.218 59 A C 2.073 179.682 177.584 0.042 0.000 1.169 59 A CA 1.017 53.085 52.037 0.052 0.000 0.635 59 A CB -0.633 18.403 19.000 0.059 0.000 0.810 59 A HN 0.509 nan 8.150 nan 0.000 0.445 60 L N -1.286 119.964 121.223 0.044 0.000 2.599 60 L HA 0.193 4.533 4.340 -0.001 0.000 0.230 60 L C 1.619 178.509 176.870 0.034 0.000 1.141 60 L CA 0.558 55.417 54.840 0.033 0.000 0.877 60 L CB -0.067 42.002 42.059 0.017 0.000 1.009 60 L HN 0.577 nan 8.230 nan 0.000 0.447 61 G N -0.338 108.483 108.800 0.034 0.000 2.157 61 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.239 61 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.239 61 G C 0.212 175.128 174.900 0.026 0.000 0.982 61 G CA -0.062 45.052 45.100 0.024 0.000 0.650 61 G HN 0.075 nan 8.290 nan 0.000 0.527 62 V N 1.150 121.095 119.914 0.050 0.000 2.614 62 V HA 0.573 4.692 4.120 -0.001 0.000 0.291 62 V C 1.037 177.169 176.094 0.064 0.000 1.049 62 V CA 0.584 62.929 62.300 0.075 0.000 1.038 62 V CB 1.642 33.536 31.823 0.119 0.000 0.980 62 V HN 0.522 nan 8.190 nan 0.000 0.481 63 S N 4.774 120.500 115.700 0.042 0.000 2.480 63 S HA 0.741 5.211 4.470 -0.001 0.000 0.286 63 S C -0.946 173.690 174.600 0.060 0.000 1.180 63 S CA -0.460 57.722 58.200 -0.030 0.000 1.075 63 S CB 0.333 63.520 63.200 -0.021 0.000 0.996 63 S HN 0.745 nan 8.310 nan 0.000 0.487 64 Y N 0.243 120.549 120.300 0.010 0.000 2.656 64 Y HA 0.720 5.269 4.550 -0.001 0.000 0.334 64 Y C -0.754 175.155 175.900 0.014 0.000 1.179 64 Y CA -1.028 57.080 58.100 0.013 0.000 1.050 64 Y CB 0.713 39.181 38.460 0.012 0.000 1.308 64 Y HN 0.582 nan 8.280 nan 0.000 0.456 65 T N 0.340 115.055 114.554 0.269 0.000 2.906 65 T HA 0.827 5.176 4.350 -0.001 0.000 0.295 65 T C -1.371 173.471 174.700 0.236 0.000 1.061 65 T CA -0.792 61.410 62.100 0.171 0.000 1.000 65 T CB 1.821 70.737 68.868 0.079 0.000 1.103 65 T HN 0.847 nan 8.240 nan 0.000 0.486 66 L N 2.224 123.553 121.223 0.178 0.000 2.354 66 L HA 0.635 4.974 4.340 -0.001 0.000 0.269 66 L C 0.815 177.732 176.870 0.078 0.000 1.005 66 L CA -1.082 53.837 54.840 0.131 0.000 0.819 66 L CB 2.490 44.636 42.059 0.144 0.000 1.311 66 L HN 1.044 nan 8.230 nan 0.000 0.423 67 S N 1.045 116.780 115.700 0.058 0.000 2.617 67 S HA 0.307 4.776 4.470 -0.001 0.000 0.259 67 S C 1.220 175.842 174.600 0.037 0.000 1.301 67 S CA 0.005 58.230 58.200 0.042 0.000 0.984 67 S CB 1.279 64.499 63.200 0.033 0.000 0.954 67 S HN 0.726 nan 8.310 nan 0.000 0.572 68 A N 1.088 123.925 122.820 0.029 0.000 1.940 68 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 68 A C 1.643 179.243 177.584 0.026 0.000 1.176 68 A CA 1.880 53.933 52.037 0.026 0.000 0.631 68 A CB -1.216 17.796 19.000 0.021 0.000 0.814 68 A HN 0.980 nan 8.150 nan 0.000 0.446 69 D N -2.132 118.283 120.400 0.024 0.000 2.328 69 D HA 0.055 4.694 4.640 -0.001 0.000 0.221 69 D C 0.677 176.991 176.300 0.023 0.000 1.072 69 D CA -0.001 54.013 54.000 0.023 0.000 0.850 69 D CB -0.523 40.288 40.800 0.020 0.000 0.922 69 D HN 0.466 nan 8.370 nan 0.000 0.516 70 R N -1.302 119.214 120.500 0.027 0.000 3.875 70 R HA -0.176 4.163 4.340 -0.001 0.000 0.321 70 R C 0.727 177.035 176.300 0.013 0.000 1.196 70 R CA 1.356 57.471 56.100 0.025 0.000 0.868 70 R CB -3.000 27.313 30.300 0.022 0.000 1.333 70 R HN 0.522 nan 8.270 nan 0.000 0.522 71 T N -3.218 111.344 114.554 0.014 0.000 3.040 71 T HA 0.135 4.484 4.350 -0.001 0.000 0.250 71 T C 0.643 175.351 174.700 0.014 0.000 1.058 71 T CA -0.172 61.933 62.100 0.008 0.000 0.988 71 T CB 0.392 69.263 68.868 0.004 0.000 0.993 71 T HN 0.292 nan 8.240 nan 0.000 0.519 72 R N 0.028 120.541 120.500 0.022 0.000 2.437 72 R HA 0.649 4.988 4.340 -0.001 0.000 0.310 72 R C -1.813 174.511 176.300 0.040 0.000 0.955 72 R CA -0.703 55.416 56.100 0.031 0.000 0.851 72 R CB 1.461 31.780 30.300 0.031 0.000 1.161 72 R HN 0.304 nan 8.270 nan 0.000 0.446 73 C N 3.823 123.148 119.300 0.042 0.000 2.431 73 C HA 0.411 4.870 4.460 -0.001 0.000 0.321 73 C C -0.683 174.349 174.990 0.070 0.000 1.202 73 C CA -0.495 58.552 59.018 0.047 0.000 1.398 73 C CB 1.384 29.109 27.740 -0.026 0.000 2.047 73 C HN 0.983 nan 8.230 nan 0.000 0.465 74 E N 4.675 124.937 120.200 0.104 0.000 2.073 74 E HA 0.574 4.923 4.350 -0.001 0.000 0.269 74 E C -1.061 175.621 176.600 0.138 0.000 0.917 74 E CA -0.372 56.089 56.400 0.102 0.000 0.757 74 E CB 0.569 30.321 29.700 0.087 0.000 1.111 74 E HN 0.659 nan 8.360 nan 0.000 0.410 75 I N 5.078 125.718 120.570 0.118 0.000 2.359 75 I HA 0.209 4.379 4.170 -0.001 0.000 0.294 75 I C -0.264 175.919 176.117 0.109 0.000 0.987 75 I CA -0.596 60.784 61.300 0.134 0.000 1.225 75 I CB 1.214 39.263 38.000 0.081 0.000 1.366 75 I HN 0.467 nan 8.210 nan 0.000 0.466 76 I N 5.629 126.264 120.570 0.108 0.000 2.291 76 I HA 0.245 4.414 4.170 -0.001 0.000 0.292 76 I C 1.066 177.218 176.117 0.059 0.000 1.064 76 I CA -0.097 61.248 61.300 0.074 0.000 1.269 76 I CB 0.172 38.206 38.000 0.057 0.000 1.418 76 I HN 0.672 nan 8.210 nan 0.000 0.485 77 G N 4.373 113.204 108.800 0.053 0.000 2.432 77 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.239 77 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.239 77 G C 0.792 175.677 174.900 -0.026 0.000 1.291 77 G CA -0.191 44.922 45.100 0.023 0.000 0.863 77 G HN 0.721 nan 8.290 nan 0.000 0.560 78 N N 0.621 119.289 118.700 -0.052 0.000 2.457 78 N HA 0.058 4.798 4.740 -0.001 0.000 0.180 78 N C 1.801 177.208 175.510 -0.172 0.000 1.050 78 N CA 1.400 54.408 53.050 -0.070 0.000 0.906 78 N CB -0.061 38.399 38.487 -0.045 0.000 0.968 78 N HN 1.068 nan 8.380 nan 0.000 0.445 79 G N -1.195 107.389 108.800 -0.361 0.000 2.272 79 G HA2 0.069 4.028 3.960 -0.001 0.000 0.280 79 G HA3 0.069 4.028 3.960 -0.001 0.000 0.280 79 G C 0.342 174.955 174.900 -0.478 0.000 1.067 79 G CA 0.561 45.074 45.100 -0.979 0.000 0.902 79 G HN 0.882 nan 8.290 nan 0.000 0.500 80 G N -1.740 106.949 108.800 -0.184 0.000 2.369 80 G HA2 0.478 4.438 3.960 -0.001 0.000 0.307 80 G HA3 0.478 4.438 3.960 -0.001 0.000 0.307 80 G C -2.973 171.924 174.900 -0.005 0.000 1.327 80 G CA -0.139 44.960 45.100 -0.003 0.000 0.963 80 G HN 0.519 nan 8.290 nan 0.000 0.590 81 P HA 0.266 nan 4.420 nan 0.000 0.264 81 P C 0.266 177.393 177.300 -0.288 0.000 1.179 81 P CA 0.049 63.075 63.100 -0.124 0.000 0.763 81 P CB 0.337 31.982 31.700 -0.092 0.000 0.806 82 L N 4.022 125.046 121.223 -0.331 0.000 2.395 82 L HA 0.344 4.684 4.340 -0.001 0.000 0.269 82 L C 0.773 177.327 176.870 -0.527 0.000 1.133 82 L CA -0.179 54.492 54.840 -0.281 0.000 0.812 82 L CB 0.301 42.271 42.059 -0.148 0.000 1.125 82 L HN 0.478 nan 8.230 nan 0.000 0.452 83 H N 1.158 120.232 119.070 0.006 0.000 2.851 83 H HA 0.804 5.360 4.556 -0.001 0.000 0.372 83 H C -0.992 174.341 175.328 0.009 0.000 1.158 83 H CA -0.720 55.333 56.048 0.008 0.000 1.159 83 H CB 2.268 32.036 29.762 0.009 0.000 1.757 83 H HN 0.708 nan 8.280 nan 0.000 0.546 84 A N 1.894 124.802 122.820 0.147 0.000 2.605 84 A HA 0.581 4.901 4.320 -0.001 0.000 0.294 84 A C -1.124 176.502 177.584 0.071 0.000 1.062 84 A CA -0.731 51.356 52.037 0.084 0.000 0.682 84 A CB 2.007 21.038 19.000 0.053 0.000 1.278 84 A HN 0.606 nan 8.150 nan 0.000 0.410 85 E N -0.655 119.573 120.200 0.048 0.000 2.458 85 E HA 0.721 5.071 4.350 -0.001 0.000 0.250 85 E C 0.577 177.193 176.600 0.027 0.000 0.883 85 E CA -0.055 56.367 56.400 0.036 0.000 0.868 85 E CB 0.728 30.443 29.700 0.025 0.000 1.593 85 E HN 2.148 nan 8.360 nan 0.000 0.410 86 G N 0.100 108.913 108.800 0.021 0.000 2.198 86 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.260 86 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.260 86 G C 0.651 175.563 174.900 0.019 0.000 1.025 86 G CA 0.551 45.662 45.100 0.018 0.000 0.769 86 G HN 1.530 nan 8.290 nan 0.000 0.507 87 A N -2.442 120.390 122.820 0.020 0.000 2.745 87 A HA -0.057 4.263 4.320 -0.001 0.000 0.296 87 A C 1.029 178.627 177.584 0.024 0.000 1.500 87 A CA 1.573 53.622 52.037 0.020 0.000 0.766 87 A CB -1.576 17.435 19.000 0.018 0.000 1.030 87 A HN 2.298 nan 8.150 nan 0.000 0.489 88 L N 0.326 121.564 121.223 0.026 0.000 2.601 88 L HA 0.250 4.590 4.340 -0.001 0.000 0.277 88 L C 0.632 177.522 176.870 0.034 0.000 1.219 88 L CA 1.279 56.137 54.840 0.030 0.000 0.915 88 L CB 0.292 42.370 42.059 0.032 0.000 1.160 88 L HN 0.477 nan 8.230 nan 0.000 0.494 89 E N 5.504 125.729 120.200 0.042 0.000 2.200 89 E HA 0.360 4.709 4.350 -0.001 0.000 0.283 89 E C -1.351 175.292 176.600 0.072 0.000 1.015 89 E CA -0.589 55.844 56.400 0.054 0.000 0.819 89 E CB 0.685 30.424 29.700 0.064 0.000 1.081 89 E HN 0.675 nan 8.360 nan 0.000 0.397 90 L N 5.647 126.908 121.223 0.064 0.000 2.287 90 L HA 0.387 4.727 4.340 -0.001 0.000 0.287 90 L C -0.470 176.450 176.870 0.083 0.000 1.022 90 L CA -0.900 53.984 54.840 0.073 0.000 0.814 90 L CB 0.817 42.895 42.059 0.031 0.000 1.217 90 L HN 0.560 nan 8.230 nan 0.000 0.420 91 F N 4.739 124.676 119.950 -0.021 0.000 2.411 91 F HA 0.374 4.900 4.527 -0.001 0.000 0.355 91 F C 0.304 176.013 175.800 -0.151 0.000 1.117 91 F CA -0.310 57.648 58.000 -0.070 0.000 1.139 91 F CB 0.736 39.707 39.000 -0.049 0.000 1.120 91 F HN 0.343 nan 8.300 nan 0.000 0.493 92 L N 6.811 127.545 121.223 -0.816 0.000 2.965 92 L HA 0.318 4.658 4.340 -0.001 0.000 0.254 92 L C 1.352 177.622 176.870 -0.999 0.000 1.220 92 L CA 0.125 54.562 54.840 -0.672 0.000 1.023 92 L CB -0.544 41.320 42.059 -0.326 0.000 1.355 92 L HN 1.024 nan 8.230 nan 0.000 0.545 93 G N 1.883 109.693 108.800 -1.649 0.000 2.660 93 G HA2 -0.443 3.517 3.960 -0.001 0.000 0.321 93 G HA3 -0.443 3.517 3.960 -0.001 0.000 0.321 93 G C 0.516 175.132 174.900 -0.474 0.000 1.246 93 G CA 0.851 45.388 45.100 -0.939 0.000 1.000 93 G HN 0.474 nan 8.290 nan 0.000 0.550 94 N N 1.170 119.744 118.700 -0.211 0.000 2.497 94 N HA 0.539 5.278 4.740 -0.001 0.000 0.284 94 N C 0.222 175.676 175.510 -0.094 0.000 1.459 94 N CA 0.879 53.851 53.050 -0.130 0.000 0.899 94 N CB 0.187 38.639 38.487 -0.058 0.000 1.316 94 N HN 1.024 nan 8.380 nan 0.000 0.500 95 A N -0.245 122.511 122.820 -0.106 0.000 2.527 95 A HA 0.533 4.852 4.320 -0.001 0.000 0.313 95 A C 1.507 179.047 177.584 -0.073 0.000 1.410 95 A CA -0.108 51.891 52.037 -0.063 0.000 1.060 95 A CB -0.364 18.630 19.000 -0.010 0.000 1.137 95 A HN 0.344 nan 8.150 nan 0.000 0.542 96 G N 1.805 110.564 108.800 -0.068 0.000 2.422 96 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 96 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 96 G C 1.109 175.969 174.900 -0.068 0.000 1.146 96 G CA 1.140 46.203 45.100 -0.062 0.000 0.769 96 G HN 0.672 nan 8.290 nan 0.000 0.547 97 I N 1.184 121.707 120.570 -0.078 0.000 3.550 97 I HA 0.329 4.499 4.170 -0.001 0.000 0.295 97 I C 2.245 178.323 176.117 -0.065 0.000 1.291 97 I CA 0.267 61.521 61.300 -0.077 0.000 1.298 97 I CB 0.059 38.011 38.000 -0.080 0.000 1.026 97 I HN 0.158 nan 8.210 nan 0.000 0.491 98 A N -0.670 122.115 122.820 -0.058 0.000 1.969 98 A HA 0.071 4.390 4.320 -0.001 0.000 0.205 98 A C 2.037 179.585 177.584 -0.059 0.000 1.364 98 A CA 0.686 52.690 52.037 -0.056 0.000 0.756 98 A CB -0.460 18.517 19.000 -0.038 0.000 0.988 98 A HN 0.328 nan 8.150 nan 0.000 0.490 99 M N 0.155 119.718 119.600 -0.062 0.000 2.065 99 M HA -0.122 4.358 4.480 -0.001 0.000 0.259 99 M C 1.952 178.239 176.300 -0.023 0.000 1.069 99 M CA 1.851 57.119 55.300 -0.052 0.000 1.110 99 M CB -0.457 32.111 32.600 -0.052 0.000 1.328 99 M HN 0.269 nan 8.290 nan 0.000 0.405 100 R N -0.217 120.284 120.500 0.001 0.000 2.070 100 R HA -0.012 4.327 4.340 -0.001 0.000 0.233 100 R C -0.499 175.799 176.300 -0.004 0.000 1.137 100 R CA 1.952 58.079 56.100 0.046 0.000 0.945 100 R CB -2.353 28.004 30.300 0.096 0.000 0.845 100 R HN 0.330 nan 8.270 nan 0.000 0.430 101 P HA -0.119 nan 4.420 nan 0.000 0.215 101 P C 0.931 178.183 177.300 -0.081 0.000 1.153 101 P CA 1.208 64.267 63.100 -0.068 0.000 0.853 101 P CB 0.036 31.684 31.700 -0.086 0.000 0.788 102 L N -1.334 119.845 121.223 -0.073 0.000 2.141 102 L HA -0.109 4.231 4.340 -0.001 0.000 0.209 102 L C 2.439 179.265 176.870 -0.072 0.000 1.094 102 L CA 1.226 56.021 54.840 -0.075 0.000 0.763 102 L CB -1.070 40.951 42.059 -0.064 0.000 0.908 102 L HN -0.051 nan 8.230 nan 0.000 0.437 103 A N 0.137 122.920 122.820 -0.062 0.000 1.933 103 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 103 A C 2.498 180.028 177.584 -0.089 0.000 1.175 103 A CA 1.841 53.839 52.037 -0.066 0.000 0.628 103 A CB -0.535 18.434 19.000 -0.052 0.000 0.814 103 A HN 0.407 nan 8.150 nan 0.000 0.444 104 A N -0.367 122.388 122.820 -0.108 0.000 1.874 104 A HA 0.318 4.638 4.320 -0.001 0.000 0.214 104 A C 2.514 179.988 177.584 -0.183 0.000 1.189 104 A CA 1.679 53.611 52.037 -0.176 0.000 0.615 104 A CB -1.067 17.815 19.000 -0.197 0.000 0.830 104 A HN 1.015 nan 8.150 nan 0.000 0.443 105 A N -0.083 122.653 122.820 -0.140 0.000 1.940 105 A HA -0.039 4.280 4.320 -0.001 0.000 0.219 105 A C 1.942 179.462 177.584 -0.105 0.000 1.176 105 A CA 1.457 53.421 52.037 -0.122 0.000 0.631 105 A CB -0.650 18.284 19.000 -0.109 0.000 0.814 105 A HN 0.464 nan 8.150 nan 0.000 0.446 106 L N -0.731 120.436 121.223 -0.094 0.000 2.610 106 L HA -0.083 4.256 4.340 -0.001 0.000 0.232 106 L C 1.531 178.378 176.870 -0.038 0.000 1.149 106 L CA -0.114 54.679 54.840 -0.079 0.000 0.872 106 L CB -0.420 41.601 42.059 -0.063 0.000 0.992 106 L HN 0.440 nan 8.230 nan 0.000 0.447 107 C N -0.180 119.100 119.300 -0.033 0.000 2.618 107 C HA 0.151 4.610 4.460 -0.001 0.000 0.264 107 C C 1.365 176.417 174.990 0.103 0.000 1.334 107 C CA -0.637 58.400 59.018 0.032 0.000 1.731 107 C CB -0.908 26.851 27.740 0.032 0.000 1.852 107 C HN 0.247 nan 8.230 nan 0.000 0.566 108 L N 1.375 122.638 121.223 0.067 0.000 2.360 108 L HA 0.469 4.809 4.340 -0.001 0.000 0.276 108 L C 1.239 178.215 176.870 0.177 0.000 1.121 108 L CA 1.072 55.987 54.840 0.126 0.000 0.845 108 L CB -0.138 41.964 42.059 0.072 0.000 1.143 108 L HN 0.560 nan 8.230 nan 0.000 0.452 109 G N 3.250 112.164 108.800 0.190 0.000 2.528 109 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.262 109 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.262 109 G C -0.299 174.697 174.900 0.159 0.000 1.200 109 G CA -0.247 44.975 45.100 0.202 0.000 0.951 109 G HN 0.604 nan 8.290 nan 0.000 0.566 110 S N 1.024 116.802 115.700 0.130 0.000 2.593 110 S HA 0.834 5.304 4.470 -0.001 0.000 0.297 110 S C 0.023 174.714 174.600 0.152 0.000 1.112 110 S CA -0.562 57.685 58.200 0.078 0.000 1.043 110 S CB 1.698 64.898 63.200 -0.001 0.000 1.054 110 S HN 0.860 nan 8.310 nan 0.000 0.516 111 N N 0.614 119.379 118.700 0.108 0.000 3.348 111 N HA 0.319 5.059 4.740 -0.001 0.000 0.233 111 N C -2.418 173.127 175.510 0.058 0.000 1.440 111 N CA -0.446 52.673 53.050 0.115 0.000 0.887 111 N CB 1.820 40.380 38.487 0.121 0.000 1.410 111 N HN 0.611 nan 8.380 nan 0.000 0.502 112 D N 1.312 121.741 120.400 0.047 0.000 2.411 112 D HA 0.483 5.123 4.640 -0.001 0.000 0.239 112 D C -1.277 175.038 176.300 0.025 0.000 1.307 112 D CA 0.008 54.025 54.000 0.028 0.000 0.930 112 D CB 0.035 40.849 40.800 0.023 0.000 1.395 112 D HN 0.454 nan 8.370 nan 0.000 0.536 113 I N 1.537 122.117 120.570 0.018 0.000 2.647 113 I HA 0.457 4.626 4.170 -0.001 0.000 0.295 113 I C -0.453 175.668 176.117 0.005 0.000 1.078 113 I CA -1.162 60.146 61.300 0.014 0.000 1.048 113 I CB 2.666 40.672 38.000 0.010 0.000 1.239 113 I HN -0.055 nan 8.210 nan 0.000 0.421 114 V N 6.256 126.177 119.914 0.011 0.000 2.459 114 V HA 0.462 4.582 4.120 -0.001 0.000 0.295 114 V C -0.246 175.852 176.094 0.007 0.000 1.029 114 V CA -0.556 61.749 62.300 0.009 0.000 0.874 114 V CB 1.857 33.693 31.823 0.022 0.000 0.985 114 V HN 0.421 nan 8.190 nan 0.000 0.438 115 L N 4.472 125.690 121.223 -0.007 0.000 2.296 115 L HA 0.723 5.062 4.340 -0.001 0.000 0.286 115 L C 0.109 176.962 176.870 -0.028 0.000 1.023 115 L CA 0.093 54.918 54.840 -0.025 0.000 0.812 115 L CB 1.837 43.873 42.059 -0.039 0.000 1.223 115 L HN 0.734 nan 8.230 nan 0.000 0.421 116 T N 1.302 115.821 114.554 -0.058 0.000 2.654 116 T HA 0.898 5.248 4.350 -0.001 0.000 0.289 116 T C -0.473 174.058 174.700 -0.281 0.000 1.062 116 T CA 0.103 62.158 62.100 -0.074 0.000 1.041 116 T CB 2.183 71.070 68.868 0.031 0.000 1.417 116 T HN 0.825 nan 8.240 nan 0.000 0.510 117 G N -0.048 108.561 108.800 -0.319 0.000 2.500 117 G HA2 0.488 4.448 3.960 -0.001 0.000 0.299 117 G HA3 0.488 4.448 3.960 -0.001 0.000 0.299 117 G C -1.452 173.269 174.900 -0.299 0.000 1.242 117 G CA -0.671 43.979 45.100 -0.749 0.000 0.859 117 G HN 0.750 nan 8.290 nan 0.000 0.481 118 E N 0.637 120.690 120.200 -0.244 0.000 2.409 118 E HA 0.190 4.539 4.350 -0.001 0.000 0.257 118 E C -1.482 175.127 176.600 0.016 0.000 1.150 118 E CA -1.273 55.154 56.400 0.045 0.000 0.942 118 E CB 1.168 30.897 29.700 0.048 0.000 0.979 118 E HN 0.064 nan 8.360 nan 0.000 0.447 119 P HA -0.232 nan 4.420 nan 0.000 0.216 119 P C 1.211 178.505 177.300 -0.010 0.000 1.157 119 P CA 1.436 64.544 63.100 0.014 0.000 0.880 119 P CB 0.160 31.871 31.700 0.017 0.000 0.791 120 R N -0.583 119.914 120.500 -0.005 0.000 2.120 120 R HA -0.120 4.220 4.340 -0.001 0.000 0.234 120 R C 2.064 178.355 176.300 -0.016 0.000 1.123 120 R CA 1.585 57.678 56.100 -0.011 0.000 0.975 120 R CB -1.525 28.778 30.300 0.006 0.000 0.866 120 R HN 0.065 nan 8.270 nan 0.000 0.446 121 M N 0.705 120.289 119.600 -0.028 0.000 2.279 121 M HA -0.053 4.426 4.480 -0.001 0.000 0.264 121 M C 1.054 177.364 176.300 0.016 0.000 1.062 121 M CA 1.764 57.048 55.300 -0.026 0.000 1.099 121 M CB -0.018 32.523 32.600 -0.098 0.000 1.394 121 M HN 0.060 nan 8.290 nan 0.000 0.426 122 K N -0.133 120.266 120.400 -0.001 0.000 2.555 122 K HA -0.041 4.279 4.320 -0.001 0.000 0.193 122 K C 0.673 177.237 176.600 -0.061 0.000 1.032 122 K CA 0.759 57.056 56.287 0.016 0.000 1.004 122 K CB -0.029 32.468 32.500 -0.005 0.000 0.804 122 K HN 0.546 nan 8.250 nan 0.000 0.496 123 E N 0.286 120.437 120.200 -0.081 0.000 2.583 123 E HA 0.088 4.437 4.350 -0.001 0.000 0.213 123 E C -0.340 176.271 176.600 0.018 0.000 0.989 123 E CA -0.139 56.116 56.400 -0.241 0.000 0.991 123 E CB 0.737 30.328 29.700 -0.181 0.000 1.040 123 E HN 0.076 nan 8.360 nan 0.000 0.481 124 R N 2.651 123.279 120.500 0.213 0.000 2.294 124 R HA 0.257 4.597 4.340 -0.001 0.000 0.319 124 R C -2.459 174.060 176.300 0.365 0.000 0.984 124 R CA -2.090 54.158 56.100 0.247 0.000 0.861 124 R CB 0.927 31.297 30.300 0.117 0.000 1.104 124 R HN -0.041 nan 8.270 nan 0.000 0.451 125 P HA -0.038 nan 4.420 nan 0.000 0.266 125 P C -0.177 177.121 177.300 -0.003 0.000 1.195 125 P CA 0.448 63.490 63.100 -0.096 0.000 0.768 125 P CB 1.044 32.699 31.700 -0.075 0.000 0.838 126 I N 0.930 121.345 120.570 -0.258 0.000 4.665 126 I HA 0.183 4.353 4.170 -0.001 0.000 0.360 126 I C 1.761 177.609 176.117 -0.448 0.000 1.259 126 I CA 0.089 61.217 61.300 -0.288 0.000 1.301 126 I CB 0.147 38.118 38.000 -0.047 0.000 1.746 126 I HN 0.397 nan 8.210 nan 0.000 0.598 127 G N 0.175 108.721 108.800 -0.422 0.000 2.442 127 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 127 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 127 G C 1.192 175.971 174.900 -0.201 0.000 1.141 127 G CA 1.347 46.310 45.100 -0.228 0.000 0.763 127 G HN 0.549 nan 8.290 nan 0.000 0.554 128 H N -0.910 117.861 119.070 -0.498 0.000 2.387 128 H HA -0.024 4.531 4.556 -0.000 0.000 0.299 128 H C 2.426 177.485 175.328 -0.448 0.000 1.090 128 H CA 0.796 56.595 56.048 -0.415 0.000 1.332 128 H CB 0.115 29.683 29.762 -0.324 0.000 1.386 128 H HN 0.319 nan 8.280 nan 0.000 0.516 129 L N 0.580 121.404 121.223 -0.665 0.000 2.072 129 L HA -0.098 4.242 4.340 -0.001 0.000 0.205 129 L C 2.181 178.950 176.870 -0.169 0.000 1.079 129 L CA 1.065 55.700 54.840 -0.342 0.000 0.752 129 L CB -0.460 41.401 42.059 -0.330 0.000 0.906 129 L HN 0.019 nan 8.230 nan 0.000 0.436 130 V N 0.221 120.031 119.914 -0.173 0.000 2.332 130 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 130 V C 2.319 178.386 176.094 -0.046 0.000 1.055 130 V CA 1.958 64.193 62.300 -0.109 0.000 1.038 130 V CB -0.844 30.905 31.823 -0.123 0.000 0.651 130 V HN 0.459 nan 8.190 nan 0.000 0.450 131 D N 0.468 120.857 120.400 -0.019 0.000 2.104 131 D HA -0.161 4.479 4.640 -0.001 0.000 0.194 131 D C 2.247 178.562 176.300 0.025 0.000 0.994 131 D CA 1.814 55.823 54.000 0.015 0.000 0.830 131 D CB -0.422 40.393 40.800 0.025 0.000 0.959 131 D HN 0.447 nan 8.370 nan 0.000 0.452 132 A N 0.701 123.534 122.820 0.022 0.000 1.877 132 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 132 A C 2.459 180.123 177.584 0.133 0.000 1.186 132 A CA 1.028 53.106 52.037 0.067 0.000 0.620 132 A CB -0.881 18.155 19.000 0.060 0.000 0.822 132 A HN 0.211 nan 8.150 nan 0.000 0.443 133 L N -1.154 120.130 121.223 0.102 0.000 2.042 133 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 133 L C 2.890 179.893 176.870 0.221 0.000 1.076 133 L CA 1.611 56.571 54.840 0.199 0.000 0.749 133 L CB -0.449 41.635 42.059 0.042 0.000 0.893 133 L HN 0.359 nan 8.230 nan 0.000 0.432 134 R N -0.145 120.410 120.500 0.091 0.000 2.081 134 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 134 R C 2.281 178.607 176.300 0.044 0.000 1.131 134 R CA 1.106 57.238 56.100 0.052 0.000 0.960 134 R CB -0.359 29.951 30.300 0.017 0.000 0.856 134 R HN 0.312 nan 8.270 nan 0.000 0.436 135 L N -0.486 120.769 121.223 0.054 0.000 2.187 135 L HA -0.105 4.235 4.340 -0.001 0.000 0.213 135 L C 2.196 179.059 176.870 -0.012 0.000 1.100 135 L CA 1.204 56.061 54.840 0.028 0.000 0.765 135 L CB -0.417 41.667 42.059 0.042 0.000 0.904 135 L HN 0.368 nan 8.230 nan 0.000 0.437 136 G N -1.666 107.137 108.800 0.005 0.000 2.985 136 G HA2 0.277 4.237 3.960 -0.001 0.000 0.209 136 G HA3 0.277 4.237 3.960 -0.001 0.000 0.209 136 G C 1.178 175.848 174.900 -0.384 0.000 1.165 136 G CA 0.550 45.473 45.100 -0.294 0.000 0.776 136 G HN 0.505 nan 8.290 nan 0.000 0.541 137 G N -1.397 107.329 108.800 -0.122 0.000 2.211 137 G HA2 0.156 4.116 3.960 -0.001 0.000 0.201 137 G HA3 0.156 4.116 3.960 -0.001 0.000 0.201 137 G C 0.562 175.462 174.900 0.001 0.000 0.997 137 G CA 0.098 45.146 45.100 -0.086 0.000 0.652 137 G HN 1.219 nan 8.290 nan 0.000 0.500 138 A N 0.009 122.882 122.820 0.087 0.000 2.445 138 A HA 0.640 4.959 4.320 -0.001 0.000 0.242 138 A C 0.402 178.006 177.584 0.032 0.000 1.075 138 A CA 0.998 53.095 52.037 0.100 0.000 0.777 138 A CB 0.613 19.707 19.000 0.156 0.000 1.013 138 A HN 0.854 nan 8.150 nan 0.000 0.493 139 K N 1.952 122.361 120.400 0.016 0.000 2.293 139 K HA 0.643 4.963 4.320 -0.001 0.000 0.267 139 K C -1.347 175.229 176.600 -0.040 0.000 1.010 139 K CA 0.086 56.365 56.287 -0.012 0.000 0.875 139 K CB 0.118 32.615 32.500 -0.005 0.000 1.106 139 K HN 0.522 nan 8.250 nan 0.000 0.450 140 I N 3.209 123.728 120.570 -0.085 0.000 2.619 140 I HA 0.318 4.488 4.170 -0.001 0.000 0.292 140 I C -0.717 175.269 176.117 -0.218 0.000 1.100 140 I CA -0.785 60.420 61.300 -0.158 0.000 1.043 140 I CB 2.735 40.603 38.000 -0.221 0.000 1.239 140 I HN 0.514 nan 8.210 nan 0.000 0.420 141 T N 4.189 118.619 114.554 -0.206 0.000 2.824 141 T HA 0.473 4.822 4.350 -0.001 0.000 0.282 141 T C -0.934 173.655 174.700 -0.185 0.000 0.993 141 T CA -0.474 61.528 62.100 -0.163 0.000 0.967 141 T CB 0.813 69.650 68.868 -0.052 0.000 0.960 141 T HN 0.127 nan 8.240 nan 0.000 0.441 142 Y N 2.746 123.048 120.300 0.003 0.000 2.365 142 Y HA 0.277 4.826 4.550 -0.001 0.000 0.340 142 Y C 1.286 177.197 175.900 0.019 0.000 1.016 142 Y CA -0.796 57.310 58.100 0.010 0.000 1.196 142 Y CB 0.402 38.870 38.460 0.013 0.000 1.167 142 Y HN 0.561 nan 8.280 nan 0.000 0.509 143 L N 1.614 122.933 121.223 0.160 0.000 2.418 143 L HA 0.045 4.385 4.340 -0.001 0.000 0.218 143 L C 1.039 177.967 176.870 0.097 0.000 1.125 143 L CA 0.956 55.856 54.840 0.101 0.000 0.835 143 L CB 0.150 42.249 42.059 0.068 0.000 0.953 143 L HN 0.716 nan 8.230 nan 0.000 0.454 144 E N -1.138 119.134 120.200 0.120 0.000 4.072 144 E HA 0.103 4.453 4.350 -0.001 0.000 0.247 144 E C -0.324 176.322 176.600 0.078 0.000 1.033 144 E CA -0.615 55.834 56.400 0.081 0.000 1.019 144 E CB 0.331 30.069 29.700 0.063 0.000 2.662 144 E HN -0.102 nan 8.360 nan 0.000 0.514 145 Q N 2.107 121.948 119.800 0.069 0.000 2.304 145 Q HA 0.069 4.409 4.340 -0.001 0.000 0.260 145 Q C -1.019 174.979 176.000 -0.004 0.000 0.965 145 Q CA 0.103 55.938 55.803 0.053 0.000 0.898 145 Q CB 1.060 29.820 28.738 0.037 0.000 1.196 145 Q HN 0.111 nan 8.270 nan 0.000 0.402 146 E N 3.564 123.674 120.200 -0.150 0.000 2.452 146 E HA -0.087 4.263 4.350 -0.001 0.000 0.261 146 E C -0.369 175.782 176.600 -0.749 0.000 0.987 146 E CA 0.881 56.921 56.400 -0.599 0.000 0.926 146 E CB 0.149 29.657 29.700 -0.319 0.000 0.934 146 E HN 0.738 nan 8.360 nan 0.000 0.452 147 N N 1.455 119.181 118.700 -1.624 0.000 2.984 147 N HA -0.212 4.527 4.740 -0.001 0.000 0.227 147 N C -1.361 173.571 175.510 -0.963 0.000 0.903 147 N CA 1.150 53.581 53.050 -1.032 0.000 0.995 147 N CB -1.550 36.461 38.487 -0.794 0.000 1.065 147 N HN 0.431 nan 8.380 nan 0.000 0.585 148 Y N -0.687 119.495 120.300 -0.197 0.000 2.609 148 Y HA 0.581 5.131 4.550 -0.001 0.000 0.342 148 Y C -2.241 173.736 175.900 0.128 0.000 1.058 148 Y CA -1.991 56.111 58.100 0.003 0.000 1.055 148 Y CB 1.350 39.786 38.460 -0.040 0.000 1.292 148 Y HN -0.268 nan 8.280 nan 0.000 0.476 149 P HA 0.111 nan 4.420 nan 0.000 0.272 149 P C -2.597 174.793 177.300 0.150 0.000 1.240 149 P CA -1.056 62.135 63.100 0.152 0.000 0.791 149 P CB 0.109 31.853 31.700 0.075 0.000 0.978 150 P HA 0.214 nan 4.420 nan 0.000 0.277 150 P C -1.026 176.325 177.300 0.084 0.000 1.240 150 P CA 0.263 63.407 63.100 0.073 0.000 0.798 150 P CB 0.772 32.505 31.700 0.055 0.000 0.979 151 L N 1.663 122.902 121.223 0.027 0.000 2.362 151 L HA 0.575 4.914 4.340 -0.001 0.000 0.271 151 L C 0.684 177.533 176.870 -0.034 0.000 1.002 151 L CA -0.911 53.910 54.840 -0.031 0.000 0.818 151 L CB 2.458 44.470 42.059 -0.079 0.000 1.298 151 L HN 0.341 nan 8.230 nan 0.000 0.420 152 R N 3.053 123.522 120.500 -0.052 0.000 2.265 152 R HA 0.608 4.947 4.340 -0.001 0.000 0.328 152 R C -1.463 174.806 176.300 -0.051 0.000 0.969 152 R CA -0.538 55.543 56.100 -0.033 0.000 0.832 152 R CB 0.848 31.137 30.300 -0.017 0.000 1.139 152 R HN 0.584 nan 8.270 nan 0.000 0.457 153 L N 5.017 126.219 121.223 -0.035 0.000 2.272 153 L HA 0.349 4.688 4.340 -0.001 0.000 0.289 153 L C 0.504 177.370 176.870 -0.007 0.000 1.032 153 L CA -0.282 54.539 54.840 -0.031 0.000 0.810 153 L CB 1.842 43.884 42.059 -0.029 0.000 1.205 153 L HN 0.668 nan 8.230 nan 0.000 0.422 154 Q N 2.494 122.292 119.800 -0.003 0.000 2.155 154 Q HA 0.313 4.653 4.340 -0.001 0.000 0.220 154 Q C 0.756 176.774 176.000 0.031 0.000 0.819 154 Q CA 0.040 55.852 55.803 0.014 0.000 1.032 154 Q CB 1.394 30.136 28.738 0.005 0.000 1.151 154 Q HN 0.969 nan 8.270 nan 0.000 0.487 155 G N 0.090 108.915 108.800 0.041 0.000 2.693 155 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.226 155 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.226 155 G C 0.511 175.455 174.900 0.073 0.000 1.354 155 G CA -0.277 44.865 45.100 0.070 0.000 0.873 155 G HN 0.738 nan 8.290 nan 0.000 0.562 156 G N -2.075 106.779 108.800 0.089 0.000 2.176 156 G HA2 0.089 4.048 3.960 -0.001 0.000 0.232 156 G HA3 0.089 4.048 3.960 -0.001 0.000 0.232 156 G C 0.507 175.450 174.900 0.071 0.000 0.986 156 G CA 0.572 45.710 45.100 0.063 0.000 0.643 156 G HN 2.040 nan 8.290 nan 0.000 0.522 157 F N 3.345 123.298 119.950 0.006 0.000 2.494 157 F HA 0.459 4.986 4.527 -0.001 0.000 0.369 157 F C 1.675 177.481 175.800 0.010 0.000 1.098 157 F CA 1.243 59.245 58.000 0.003 0.000 1.154 157 F CB 1.041 40.041 39.000 0.001 0.000 1.103 157 F HN 0.139 nan 8.300 nan 0.000 0.549 158 T N 1.865 116.117 114.554 -0.503 0.000 2.990 158 T HA 0.595 4.945 4.350 -0.001 0.000 0.250 158 T C 0.901 175.349 174.700 -0.421 0.000 1.041 158 T CA 0.226 62.144 62.100 -0.303 0.000 1.010 158 T CB -0.104 68.654 68.868 -0.183 0.000 1.003 158 T HN 1.165 nan 8.240 nan 0.000 0.499 159 G N -0.007 108.246 108.800 -0.912 0.000 2.337 159 G HA2 0.431 4.391 3.960 -0.001 0.000 0.197 159 G HA3 0.431 4.391 3.960 -0.001 0.000 0.197 159 G C 0.151 174.850 174.900 -0.335 0.000 1.238 159 G CA -0.158 44.625 45.100 -0.528 0.000 1.119 159 G HN 1.800 nan 8.290 nan 0.000 0.514 160 G N -0.919 107.802 108.800 -0.132 0.000 2.500 160 G HA2 0.221 4.181 3.960 -0.001 0.000 0.209 160 G HA3 0.221 4.181 3.960 -0.001 0.000 0.209 160 G C -0.570 174.318 174.900 -0.021 0.000 1.283 160 G CA 0.318 45.370 45.100 -0.080 0.000 0.960 160 G HN 1.656 nan 8.290 nan 0.000 0.528 161 N N 0.244 118.938 118.700 -0.010 0.000 2.408 161 N HA 0.478 5.218 4.740 -0.001 0.000 0.257 161 N C -0.424 175.108 175.510 0.037 0.000 1.064 161 N CA -0.031 53.033 53.050 0.023 0.000 0.952 161 N CB 1.698 40.195 38.487 0.018 0.000 1.093 161 N HN 0.568 nan 8.380 nan 0.000 0.490 162 V N 2.530 122.488 119.914 0.075 0.000 2.487 162 V HA 0.238 4.358 4.120 -0.001 0.000 0.298 162 V C -0.261 175.890 176.094 0.094 0.000 1.028 162 V CA -0.900 61.459 62.300 0.098 0.000 0.860 162 V CB 2.030 33.956 31.823 0.171 0.000 0.991 162 V HN 0.468 nan 8.190 nan 0.000 0.427 163 D N 2.588 123.031 120.400 0.073 0.000 2.193 163 D HA 0.621 5.260 4.640 -0.001 0.000 0.249 163 D C -0.688 175.650 176.300 0.063 0.000 1.034 163 D CA -0.025 54.014 54.000 0.066 0.000 0.902 163 D CB 2.569 43.394 40.800 0.041 0.000 1.182 163 D HN 0.336 nan 8.370 nan 0.000 0.436 164 V N 1.539 121.494 119.914 0.069 0.000 2.808 164 V HA 0.172 4.291 4.120 -0.001 0.000 0.308 164 V C -1.382 174.740 176.094 0.046 0.000 1.099 164 V CA -0.824 61.514 62.300 0.063 0.000 0.920 164 V CB 2.378 34.262 31.823 0.101 0.000 1.014 164 V HN 0.428 nan 8.190 nan 0.000 0.425 165 D N 3.878 124.260 120.400 -0.029 0.000 2.312 165 D HA 0.406 5.046 4.640 -0.001 0.000 0.252 165 D C 0.703 177.063 176.300 0.101 0.000 1.150 165 D CA 0.676 54.609 54.000 -0.111 0.000 0.870 165 D CB 1.922 42.337 40.800 -0.642 0.000 1.153 165 D HN 0.784 nan 8.370 nan 0.000 0.457 166 G N 1.505 110.375 108.800 0.117 0.000 3.453 166 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.263 166 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.263 166 G C 1.167 176.160 174.900 0.154 0.000 1.060 166 G CA 0.217 45.417 45.100 0.167 0.000 0.793 166 G HN 0.461 nan 8.290 nan 0.000 0.532 167 S N -0.652 115.142 115.700 0.156 0.000 2.496 167 S HA 0.058 4.528 4.470 -0.001 0.000 0.224 167 S C 1.782 176.508 174.600 0.210 0.000 0.996 167 S CA 0.888 59.179 58.200 0.152 0.000 0.927 167 S CB 0.287 63.551 63.200 0.107 0.000 0.774 167 S HN 0.022 nan 8.310 nan 0.000 0.524 168 V N -0.130 119.963 119.914 0.299 0.000 2.908 168 V HA 0.390 4.509 4.120 -0.001 0.000 0.240 168 V C 0.807 176.955 176.094 0.090 0.000 1.117 168 V CA 0.741 63.214 62.300 0.289 0.000 1.133 168 V CB 0.674 32.734 31.823 0.394 0.000 0.857 168 V HN 0.515 nan 8.190 nan 0.000 0.478 169 S N -0.743 114.905 115.700 -0.086 0.000 2.546 169 S HA 0.317 4.787 4.470 -0.001 0.000 0.272 169 S C 0.828 175.194 174.600 -0.390 0.000 1.140 169 S CA 0.153 58.090 58.200 -0.438 0.000 0.920 169 S CB 2.008 64.558 63.200 -1.084 0.000 1.083 169 S HN 0.388 nan 8.310 nan 0.000 0.476 170 S N 3.577 119.142 115.700 -0.224 0.000 2.489 170 S HA -0.046 4.424 4.470 -0.001 0.000 0.228 170 S C 1.359 175.859 174.600 -0.167 0.000 0.995 170 S CA 0.422 58.562 58.200 -0.101 0.000 0.934 170 S CB -0.368 62.843 63.200 0.019 0.000 0.771 170 S HN 0.789 nan 8.310 nan 0.000 0.522 171 Q N -0.031 119.565 119.800 -0.341 0.000 2.226 171 Q HA -0.051 4.289 4.340 -0.001 0.000 0.204 171 Q C 1.335 177.285 176.000 -0.082 0.000 0.975 171 Q CA 1.326 56.978 55.803 -0.251 0.000 0.866 171 Q CB -0.379 28.178 28.738 -0.301 0.000 0.915 171 Q HN 0.643 nan 8.270 nan 0.000 0.440 172 F N 0.246 120.192 119.950 -0.006 0.000 2.113 172 F HA -0.172 4.354 4.527 -0.001 0.000 0.297 172 F C 2.075 177.854 175.800 -0.036 0.000 1.103 172 F CA 0.529 58.525 58.000 -0.007 0.000 1.248 172 F CB -1.085 37.944 39.000 0.048 0.000 0.999 172 F HN 0.095 nan 8.300 nan 0.000 0.475 173 L N -0.087 121.215 121.223 0.131 0.000 2.046 173 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 173 L C 2.249 179.068 176.870 -0.085 0.000 1.077 173 L CA 2.054 56.887 54.840 -0.011 0.000 0.747 173 L CB -1.417 40.612 42.059 -0.051 0.000 0.896 173 L HN 0.123 nan 8.230 nan 0.000 0.432 174 T N -0.090 114.429 114.554 -0.058 0.000 2.684 174 T HA -0.210 4.139 4.350 -0.001 0.000 0.267 174 T C 1.888 176.549 174.700 -0.065 0.000 1.036 174 T CA 1.557 63.618 62.100 -0.064 0.000 1.148 174 T CB -0.488 68.357 68.868 -0.039 0.000 0.863 174 T HN 0.577 nan 8.240 nan 0.000 0.436 175 A N 0.903 123.700 122.820 -0.038 0.000 1.902 175 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 175 A C 2.296 179.820 177.584 -0.101 0.000 1.181 175 A CA 1.271 53.275 52.037 -0.056 0.000 0.623 175 A CB -0.805 18.187 19.000 -0.013 0.000 0.818 175 A HN 0.498 nan 8.150 nan 0.000 0.443 176 L N -0.733 120.432 121.223 -0.095 0.000 2.046 176 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 176 L C 2.578 179.378 176.870 -0.117 0.000 1.077 176 L CA 1.022 55.777 54.840 -0.142 0.000 0.747 176 L CB -0.536 41.475 42.059 -0.079 0.000 0.896 176 L HN 0.372 nan 8.230 nan 0.000 0.432 177 L N -0.946 120.210 121.223 -0.113 0.000 2.042 177 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 177 L C 2.614 179.477 176.870 -0.012 0.000 1.076 177 L CA 1.483 56.270 54.840 -0.088 0.000 0.749 177 L CB -0.347 41.620 42.059 -0.153 0.000 0.893 177 L HN 0.317 nan 8.230 nan 0.000 0.432 178 M N -1.504 118.083 119.600 -0.023 0.000 2.254 178 M HA -0.127 4.352 4.480 -0.001 0.000 0.265 178 M C 2.102 178.452 176.300 0.084 0.000 1.066 178 M CA 1.517 56.838 55.300 0.035 0.000 1.123 178 M CB -0.402 32.155 32.600 -0.073 0.000 1.388 178 M HN 0.173 nan 8.290 nan 0.000 0.425 179 T N 0.499 115.032 114.554 -0.034 0.000 2.894 179 T HA 0.088 4.437 4.350 -0.001 0.000 0.258 179 T C 2.007 176.689 174.700 -0.031 0.000 1.043 179 T CA 1.167 63.222 62.100 -0.075 0.000 1.141 179 T CB -0.223 68.485 68.868 -0.268 0.000 0.873 179 T HN 0.436 nan 8.240 nan 0.000 0.449 180 A N 2.377 125.182 122.820 -0.025 0.000 1.927 180 A HA -0.080 4.239 4.320 -0.001 0.000 0.220 180 A C 0.068 177.714 177.584 0.105 0.000 1.185 180 A CA 1.543 53.651 52.037 0.119 0.000 0.639 180 A CB -1.687 17.393 19.000 0.133 0.000 0.820 180 A HN 0.370 nan 8.150 nan 0.000 0.451 181 P HA -0.114 nan 4.420 nan 0.000 0.219 181 P C 0.930 178.195 177.300 -0.057 0.000 1.146 181 P CA 0.777 63.848 63.100 -0.049 0.000 0.808 181 P CB 0.005 31.597 31.700 -0.179 0.000 0.779 182 L N -2.073 119.141 121.223 -0.014 0.000 2.591 182 L HA 0.209 4.549 4.340 -0.001 0.000 0.228 182 L C 1.160 178.077 176.870 0.079 0.000 1.133 182 L CA -0.389 54.462 54.840 0.017 0.000 0.880 182 L CB -1.531 40.556 42.059 0.047 0.000 1.033 182 L HN -0.187 nan 8.230 nan 0.000 0.450 183 A N 0.604 123.501 122.820 0.129 0.000 2.386 183 A HA 0.384 4.704 4.320 -0.001 0.000 0.248 183 A C -1.176 176.456 177.584 0.081 0.000 1.082 183 A CA -0.745 51.395 52.037 0.171 0.000 0.789 183 A CB -0.147 19.033 19.000 0.300 0.000 1.025 183 A HN 0.102 nan 8.150 nan 0.000 0.490 184 P HA -0.080 nan 4.420 nan 0.000 0.219 184 P C 0.168 177.471 177.300 0.005 0.000 1.150 184 P CA 1.148 64.261 63.100 0.022 0.000 0.814 184 P CB 0.221 31.929 31.700 0.013 0.000 0.787 185 E N 0.063 120.256 120.200 -0.011 0.000 2.232 185 E HA 0.242 4.592 4.350 -0.001 0.000 0.264 185 E C -0.422 176.177 176.600 -0.001 0.000 0.973 185 E CA -0.998 55.390 56.400 -0.020 0.000 0.849 185 E CB 0.641 30.310 29.700 -0.053 0.000 1.198 185 E HN -0.022 nan 8.360 nan 0.000 0.407 186 D N 0.964 121.365 120.400 0.001 0.000 2.362 186 D HA 0.177 4.816 4.640 -0.001 0.000 0.242 186 D C -0.591 175.724 176.300 0.026 0.000 1.132 186 D CA 0.394 54.405 54.000 0.019 0.000 0.907 186 D CB 1.002 41.811 40.800 0.014 0.000 1.195 186 D HN 0.157 nan 8.370 nan 0.000 0.429 187 T N 0.360 114.951 114.554 0.061 0.000 2.861 187 T HA 0.445 4.795 4.350 -0.001 0.000 0.287 187 T C -0.456 174.301 174.700 0.095 0.000 1.003 187 T CA -0.663 61.489 62.100 0.087 0.000 0.977 187 T CB 1.621 70.595 68.868 0.177 0.000 0.996 187 T HN -0.024 nan 8.240 nan 0.000 0.448 188 V N 4.362 124.329 119.914 0.089 0.000 2.350 188 V HA 0.447 4.566 4.120 -0.001 0.000 0.285 188 V C -0.288 175.881 176.094 0.125 0.000 1.014 188 V CA -0.736 61.622 62.300 0.097 0.000 0.831 188 V CB 1.017 32.878 31.823 0.063 0.000 1.000 188 V HN 0.791 nan 8.190 nan 0.000 0.433 189 I N 5.729 126.405 120.570 0.177 0.000 2.304 189 I HA 0.473 4.643 4.170 -0.001 0.000 0.291 189 I C 0.342 176.597 176.117 0.230 0.000 1.018 189 I CA -0.266 61.152 61.300 0.197 0.000 1.260 189 I CB 0.802 38.920 38.000 0.197 0.000 1.390 189 I HN 0.382 nan 8.210 nan 0.000 0.475 190 R N 7.311 127.909 120.500 0.165 0.000 2.295 190 R HA 0.422 4.761 4.340 -0.001 0.000 0.324 190 R C -0.792 175.597 176.300 0.149 0.000 0.968 190 R CA -0.894 55.293 56.100 0.145 0.000 0.837 190 R CB 1.087 31.441 30.300 0.090 0.000 1.133 190 R HN 0.457 nan 8.270 nan 0.000 0.450 191 I N 5.670 126.349 120.570 0.182 0.000 2.471 191 I HA 0.036 4.205 4.170 -0.001 0.000 0.286 191 I C 1.610 177.789 176.117 0.102 0.000 1.079 191 I CA 0.124 61.523 61.300 0.166 0.000 1.398 191 I CB 0.893 39.027 38.000 0.224 0.000 1.403 191 I HN 0.507 nan 8.210 nan 0.000 0.530 192 K N 3.904 124.344 120.400 0.068 0.000 2.026 192 K HA -0.074 4.245 4.320 -0.001 0.000 0.208 192 K C 1.295 177.917 176.600 0.036 0.000 1.048 192 K CA 1.489 57.798 56.287 0.036 0.000 0.929 192 K CB 0.159 32.657 32.500 -0.003 0.000 0.713 192 K HN 0.906 nan 8.250 nan 0.000 0.439 193 G N -0.085 108.741 108.800 0.044 0.000 3.495 193 G HA2 0.059 4.019 3.960 -0.001 0.000 0.178 193 G HA3 0.059 4.019 3.960 -0.001 0.000 0.178 193 G C -1.157 173.779 174.900 0.061 0.000 1.262 193 G CA -0.496 44.629 45.100 0.043 0.000 1.096 193 G HN -0.016 nan 8.290 nan 0.000 0.727 194 D N 0.399 120.833 120.400 0.057 0.000 2.357 194 D HA 0.464 5.104 4.640 -0.001 0.000 0.242 194 D C -0.604 175.751 176.300 0.091 0.000 1.153 194 D CA 0.137 54.177 54.000 0.068 0.000 0.918 194 D CB 2.098 42.933 40.800 0.058 0.000 1.181 194 D HN 0.193 nan 8.370 nan 0.000 0.435 195 L N 2.163 123.444 121.223 0.097 0.000 2.372 195 L HA 0.316 4.656 4.340 -0.001 0.000 0.274 195 L C -0.629 176.299 176.870 0.097 0.000 0.988 195 L CA -0.805 54.105 54.840 0.117 0.000 0.833 195 L CB 1.318 43.470 42.059 0.156 0.000 1.236 195 L HN 0.204 nan 8.230 nan 0.000 0.410 196 V N 1.684 121.658 119.914 0.101 0.000 3.109 196 V HA 0.646 4.766 4.120 -0.001 0.000 0.317 196 V C 0.812 176.973 176.094 0.112 0.000 1.074 196 V CA -0.151 62.210 62.300 0.101 0.000 1.033 196 V CB 1.158 33.045 31.823 0.107 0.000 1.111 196 V HN 0.903 nan 8.190 nan 0.000 0.458 197 S N -0.181 115.604 115.700 0.142 0.000 3.549 197 S HA -0.231 4.239 4.470 -0.001 0.000 0.366 197 S C 1.298 176.035 174.600 0.228 0.000 1.012 197 S CA 1.342 59.678 58.200 0.228 0.000 1.141 197 S CB -1.470 61.864 63.200 0.223 0.000 0.910 197 S HN 1.112 nan 8.310 nan 0.000 0.471 198 K N 1.487 121.963 120.400 0.127 0.000 2.113 198 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 198 K C -1.098 175.543 176.600 0.068 0.000 1.047 198 K CA 1.849 58.177 56.287 0.068 0.000 0.928 198 K CB -0.558 31.899 32.500 -0.072 0.000 0.716 198 K HN 0.381 nan 8.250 nan 0.000 0.446 199 P HA -0.141 nan 4.420 nan 0.000 0.221 199 P C 0.326 177.566 177.300 -0.099 0.000 1.145 199 P CA 1.143 64.204 63.100 -0.066 0.000 0.795 199 P CB -0.055 31.551 31.700 -0.156 0.000 0.775 200 Y N -1.260 119.075 120.300 0.058 0.000 2.373 200 Y HA -0.109 4.441 4.550 -0.001 0.000 0.293 200 Y C 2.194 178.128 175.900 0.056 0.000 1.129 200 Y CA 0.389 58.515 58.100 0.044 0.000 1.226 200 Y CB -0.640 37.829 38.460 0.015 0.000 1.000 200 Y HN -0.091 nan 8.280 nan 0.000 0.549 201 I N 0.010 120.710 120.570 0.217 0.000 2.315 201 I HA -0.255 3.915 4.170 -0.001 0.000 0.248 201 I C 1.591 177.823 176.117 0.192 0.000 1.117 201 I CA 1.336 62.751 61.300 0.191 0.000 1.404 201 I CB -1.038 37.134 38.000 0.287 0.000 1.071 201 I HN 0.251 nan 8.210 nan 0.000 0.419 202 D N 0.800 121.321 120.400 0.201 0.000 2.178 202 D HA -0.099 4.541 4.640 -0.001 0.000 0.202 202 D C 2.375 178.741 176.300 0.110 0.000 0.974 202 D CA 0.965 55.066 54.000 0.168 0.000 0.841 202 D CB 0.009 40.895 40.800 0.143 0.000 0.953 202 D HN 0.328 nan 8.370 nan 0.000 0.478 203 I N 0.829 121.452 120.570 0.088 0.000 2.252 203 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 203 I C 2.254 178.425 176.117 0.090 0.000 1.102 203 I CA 1.024 62.375 61.300 0.085 0.000 1.385 203 I CB -0.395 37.662 38.000 0.095 0.000 1.064 203 I HN -0.033 nan 8.210 nan 0.000 0.414 204 T N 1.495 116.102 114.554 0.087 0.000 2.708 204 T HA -0.132 4.218 4.350 -0.001 0.000 0.266 204 T C 1.958 176.692 174.700 0.057 0.000 1.037 204 T CA 1.296 63.426 62.100 0.050 0.000 1.146 204 T CB -0.322 68.562 68.868 0.026 0.000 0.865 204 T HN 0.243 nan 8.240 nan 0.000 0.435 205 L N 1.337 122.607 121.223 0.077 0.000 2.093 205 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 205 L C 2.768 179.696 176.870 0.096 0.000 1.085 205 L CA 0.853 55.745 54.840 0.087 0.000 0.755 205 L CB -0.612 41.506 42.059 0.099 0.000 0.904 205 L HN 0.286 nan 8.230 nan 0.000 0.435 206 N N 0.738 119.497 118.700 0.097 0.000 2.058 206 N HA -0.190 4.550 4.740 -0.001 0.000 0.191 206 N C 1.875 177.457 175.510 0.121 0.000 1.037 206 N CA 1.449 54.562 53.050 0.105 0.000 0.848 206 N CB -0.013 38.538 38.487 0.106 0.000 1.021 206 N HN 0.165 nan 8.380 nan 0.000 0.422 207 L N 0.972 122.261 121.223 0.111 0.000 2.046 207 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 207 L C 2.528 179.500 176.870 0.169 0.000 1.077 207 L CA 1.146 56.055 54.840 0.114 0.000 0.747 207 L CB -1.030 41.045 42.059 0.027 0.000 0.896 207 L HN 0.301 nan 8.230 nan 0.000 0.432 208 M N -0.599 119.076 119.600 0.125 0.000 2.108 208 M HA -0.275 4.204 4.480 -0.001 0.000 0.261 208 M C 2.257 178.715 176.300 0.263 0.000 1.066 208 M CA 1.740 57.168 55.300 0.214 0.000 1.107 208 M CB -0.345 32.378 32.600 0.205 0.000 1.356 208 M HN 0.110 nan 8.290 nan 0.000 0.406 209 K N -0.357 120.146 120.400 0.171 0.000 2.097 209 K HA -0.125 4.195 4.320 -0.001 0.000 0.205 209 K C 1.747 178.412 176.600 0.108 0.000 1.050 209 K CA 1.581 57.947 56.287 0.131 0.000 0.938 209 K CB -0.020 32.536 32.500 0.093 0.000 0.718 209 K HN 0.213 nan 8.250 nan 0.000 0.442 210 T N 0.274 114.885 114.554 0.095 0.000 2.759 210 T HA -0.114 4.235 4.350 -0.001 0.000 0.269 210 T C 0.878 175.470 174.700 -0.180 0.000 1.042 210 T CA 1.219 63.297 62.100 -0.038 0.000 1.140 210 T CB -0.184 68.623 68.868 -0.103 0.000 0.864 210 T HN 0.176 nan 8.240 nan 0.000 0.455 211 F N 0.591 120.543 119.950 0.003 0.000 2.664 211 F HA 0.379 4.906 4.527 -0.001 0.000 0.301 211 F C 1.728 177.647 175.800 0.198 0.000 1.126 211 F CA -0.080 57.962 58.000 0.068 0.000 1.373 211 F CB -0.088 38.895 39.000 -0.028 0.000 1.042 211 F HN 0.266 nan 8.300 nan 0.000 0.535 212 G N 0.161 109.083 108.800 0.203 0.000 2.141 212 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 -0.284 174.683 174.900 0.111 0.000 0.982 212 G CA 0.023 45.205 45.100 0.137 0.000 0.662 212 G HN 0.162 nan 8.290 nan 0.000 0.527 213 V N 0.427 120.439 119.914 0.162 0.000 2.588 213 V HA 0.689 4.809 4.120 -0.001 0.000 0.304 213 V C -0.065 176.086 176.094 0.095 0.000 1.042 213 V CA -0.772 61.577 62.300 0.081 0.000 0.877 213 V CB 1.893 33.724 31.823 0.014 0.000 0.996 213 V HN 0.368 nan 8.190 nan 0.000 0.425 214 E N 3.479 123.711 120.200 0.052 0.000 2.336 214 E HA 0.769 5.119 4.350 -0.001 0.000 0.267 214 E C -1.267 175.359 176.600 0.043 0.000 0.906 214 E CA -0.751 55.680 56.400 0.052 0.000 0.781 214 E CB 2.999 32.721 29.700 0.036 0.000 1.261 214 E HN 0.633 nan 8.360 nan 0.000 0.436 215 I N -2.649 117.953 120.570 0.053 0.000 3.264 215 I HA 0.451 4.621 4.170 -0.001 0.000 0.315 215 I C -0.708 175.433 176.117 0.040 0.000 1.154 215 I CA -0.926 60.410 61.300 0.060 0.000 0.962 215 I CB 1.674 39.737 38.000 0.104 0.000 1.265 215 I HN 0.372 nan 8.210 nan 0.000 0.463 216 E N 2.110 122.328 120.200 0.031 0.000 2.055 216 E HA 0.246 4.596 4.350 -0.001 0.000 0.274 216 E C -1.148 175.394 176.600 -0.098 0.000 0.949 216 E CA -0.474 55.906 56.400 -0.034 0.000 0.775 216 E CB 0.544 30.221 29.700 -0.037 0.000 1.097 216 E HN 0.606 nan 8.360 nan 0.000 0.404 217 N N 4.278 122.859 118.700 -0.198 0.000 2.439 217 N HA 0.038 4.778 4.740 -0.001 0.000 0.249 217 N C -1.177 174.005 175.510 -0.547 0.000 1.003 217 N CA -0.135 52.621 53.050 -0.490 0.000 0.942 217 N CB 0.917 39.130 38.487 -0.456 0.000 1.115 217 N HN 0.456 nan 8.380 nan 0.000 0.505 218 Q N 2.915 122.369 119.800 -0.577 0.000 2.571 218 Q HA 0.158 4.498 4.340 -0.001 0.000 0.222 218 Q C -0.665 175.160 176.000 -0.292 0.000 1.167 218 Q CA -0.469 55.112 55.803 -0.369 0.000 0.966 218 Q CB -0.095 28.533 28.738 -0.184 0.000 1.274 218 Q HN 0.694 nan 8.270 nan 0.000 0.552 219 H N 0.020 118.958 119.070 -0.220 0.000 2.690 219 H HA -0.265 4.290 4.556 -0.001 0.000 0.309 219 H C -0.811 174.581 175.328 0.107 0.000 1.138 219 H CA 0.959 56.998 56.048 -0.015 0.000 1.142 219 H CB -2.097 27.676 29.762 0.019 0.000 1.410 219 H HN 0.773 nan 8.280 nan 0.000 0.409 220 Y N -3.141 117.015 120.300 -0.240 0.000 4.604 220 Y HA -0.395 4.155 4.550 -0.001 0.000 0.230 220 Y C 1.604 177.480 175.900 -0.040 0.000 1.066 220 Y CA 1.355 59.366 58.100 -0.149 0.000 1.990 220 Y CB -1.423 37.114 38.460 0.127 0.000 1.619 220 Y HN 0.554 nan 8.280 nan 0.000 0.649 221 Q N -0.227 119.555 119.800 -0.029 0.000 2.396 221 Q HA 0.141 4.481 4.340 -0.001 0.000 0.220 221 Q C 0.636 176.651 176.000 0.024 0.000 0.900 221 Q CA 0.853 56.691 55.803 0.059 0.000 0.925 221 Q CB 0.971 29.743 28.738 0.056 0.000 1.065 221 Q HN 0.698 nan 8.270 nan 0.000 0.535 222 Q N -0.617 119.072 119.800 -0.185 0.000 2.320 222 Q HA 0.427 4.767 4.340 -0.001 0.000 0.272 222 Q C -1.852 173.929 176.000 -0.365 0.000 1.023 222 Q CA -0.306 55.444 55.803 -0.089 0.000 0.855 222 Q CB 1.568 30.288 28.738 -0.032 0.000 1.367 222 Q HN -0.094 nan 8.270 nan 0.000 0.406 223 F N 1.978 121.933 119.950 0.009 0.000 2.493 223 F HA 0.514 5.041 4.527 -0.001 0.000 0.329 223 F C -0.522 175.282 175.800 0.006 0.000 1.126 223 F CA -0.847 57.147 58.000 -0.011 0.000 0.937 223 F CB 1.995 40.992 39.000 -0.005 0.000 1.146 223 F HN 0.234 nan 8.300 nan 0.000 0.442 224 V N 4.665 124.651 119.914 0.120 0.000 2.350 224 V HA 0.528 4.647 4.120 -0.001 0.000 0.276 224 V C -0.387 175.759 176.094 0.088 0.000 1.028 224 V CA -0.705 61.645 62.300 0.083 0.000 0.860 224 V CB 1.421 33.261 31.823 0.030 0.000 0.990 224 V HN 0.524 nan 8.190 nan 0.000 0.453 225 V N 5.355 125.323 119.914 0.090 0.000 2.495 225 V HA 0.443 4.563 4.120 -0.001 0.000 0.298 225 V C 0.040 176.164 176.094 0.050 0.000 1.031 225 V CA -1.111 61.233 62.300 0.074 0.000 0.871 225 V CB 1.878 33.755 31.823 0.090 0.000 0.988 225 V HN 0.775 nan 8.190 nan 0.000 0.432 226 K N 2.737 123.154 120.400 0.029 0.000 2.234 226 K HA 0.563 4.883 4.320 -0.001 0.000 0.282 226 K C 0.580 177.187 176.600 0.012 0.000 1.039 226 K CA -0.175 56.121 56.287 0.016 0.000 0.928 226 K CB 1.694 34.196 32.500 0.003 0.000 1.039 226 K HN 0.902 nan 8.250 nan 0.000 0.470 227 G N -0.135 108.674 108.800 0.016 0.000 2.563 227 G HA2 0.397 4.356 3.960 -0.001 0.000 0.283 227 G HA3 0.397 4.356 3.960 -0.001 0.000 0.283 227 G C 0.583 175.483 174.900 -0.001 0.000 1.309 227 G CA -0.133 44.977 45.100 0.018 0.000 1.022 227 G HN 0.748 nan 8.290 nan 0.000 0.501 228 G N -1.741 107.061 108.800 0.003 0.000 2.179 228 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.257 228 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.257 228 G C 0.409 175.294 174.900 -0.025 0.000 1.010 228 G CA 0.899 45.997 45.100 -0.003 0.000 0.736 228 G HN 0.754 nan 8.290 nan 0.000 0.513 229 Q N -0.511 119.256 119.800 -0.055 0.000 2.185 229 Q HA 0.708 5.048 4.340 -0.001 0.000 0.225 229 Q C -0.230 175.699 176.000 -0.117 0.000 0.983 229 Q CA -0.249 55.494 55.803 -0.100 0.000 0.950 229 Q CB 1.421 30.066 28.738 -0.155 0.000 1.176 229 Q HN 0.237 nan 8.270 nan 0.000 0.510 230 S N -0.082 115.538 115.700 -0.132 0.000 2.547 230 S HA 0.414 4.884 4.470 -0.001 0.000 0.281 230 S C -1.499 173.066 174.600 -0.058 0.000 1.118 230 S CA -0.673 57.498 58.200 -0.048 0.000 0.947 230 S CB 0.600 63.798 63.200 -0.003 0.000 1.053 230 S HN 0.321 nan 8.310 nan 0.000 0.482 231 Y N 1.961 122.363 120.300 0.170 0.000 2.304 231 Y HA 0.418 4.968 4.550 -0.001 0.000 0.327 231 Y C 0.861 176.906 175.900 0.242 0.000 1.209 231 Y CA -0.084 58.128 58.100 0.185 0.000 1.299 231 Y CB 0.659 39.211 38.460 0.154 0.000 1.249 231 Y HN 0.392 nan 8.280 nan 0.000 0.519 232 Q N 1.053 121.085 119.800 0.386 0.000 2.356 232 Q HA 0.238 4.578 4.340 -0.001 0.000 0.270 232 Q C -0.493 175.613 176.000 0.177 0.000 1.058 232 Q CA -0.836 55.114 55.803 0.245 0.000 0.802 232 Q CB 2.274 31.082 28.738 0.117 0.000 1.303 232 Q HN 0.698 nan 8.270 nan 0.000 0.444 233 S N 3.158 118.945 115.700 0.145 0.000 2.546 233 S HA 0.098 4.568 4.470 -0.001 0.000 0.290 233 S C -1.346 173.177 174.600 -0.129 0.000 1.290 233 S CA -0.569 57.648 58.200 0.029 0.000 1.069 233 S CB 0.354 63.596 63.200 0.071 0.000 0.846 233 S HN 0.407 nan 8.310 nan 0.000 0.495 234 P HA 0.251 nan 4.420 nan 0.000 0.255 234 P C 1.066 178.297 177.300 -0.114 0.000 1.248 234 P CA 0.699 63.630 63.100 -0.281 0.000 0.807 234 P CB -0.439 30.953 31.700 -0.514 0.000 1.150 235 G N 0.926 109.686 108.800 -0.066 0.000 2.650 235 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.264 235 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.264 235 G C -0.099 174.814 174.900 0.021 0.000 1.263 235 G CA 0.223 45.318 45.100 -0.008 0.000 0.960 235 G HN 0.514 nan 8.290 nan 0.000 0.548 236 T N -1.586 112.989 114.554 0.034 0.000 2.799 236 T HA 0.599 4.949 4.350 -0.001 0.000 0.286 236 T C -0.780 173.982 174.700 0.104 0.000 0.973 236 T CA 0.100 62.235 62.100 0.059 0.000 1.035 236 T CB 2.094 70.981 68.868 0.032 0.000 0.932 236 T HN 1.429 nan 8.240 nan 0.000 0.469 237 Y N 3.067 123.353 120.300 -0.024 0.000 2.406 237 Y HA 0.575 5.124 4.550 -0.001 0.000 0.340 237 Y C -1.455 174.446 175.900 0.002 0.000 0.975 237 Y CA -1.812 56.273 58.100 -0.024 0.000 1.056 237 Y CB 1.644 40.085 38.460 -0.032 0.000 1.210 237 Y HN 0.813 nan 8.280 nan 0.000 0.448 238 L N 7.376 128.277 121.223 -0.537 0.000 2.260 238 L HA 0.525 4.865 4.340 -0.001 0.000 0.289 238 L C -1.160 175.398 176.870 -0.520 0.000 1.057 238 L CA -0.406 54.206 54.840 -0.382 0.000 0.811 238 L CB 0.709 42.610 42.059 -0.263 0.000 1.184 238 L HN 0.511 nan 8.230 nan 0.000 0.429 239 V N 5.674 125.472 119.914 -0.193 0.000 2.521 239 V HA 0.107 4.226 4.120 -0.001 0.000 0.286 239 V C 0.710 176.763 176.094 -0.069 0.000 1.034 239 V CA -0.465 61.804 62.300 -0.051 0.000 1.045 239 V CB 0.318 32.178 31.823 0.062 0.000 0.974 239 V HN 0.759 nan 8.190 nan 0.000 0.480 240 E N 2.886 123.059 120.200 -0.046 0.000 2.418 240 E HA 0.240 4.589 4.350 -0.001 0.000 0.261 240 E C 0.763 177.355 176.600 -0.013 0.000 1.070 240 E CA 0.203 56.586 56.400 -0.028 0.000 0.931 240 E CB 0.587 30.288 29.700 0.002 0.000 0.954 240 E HN 0.859 nan 8.360 nan 0.000 0.439 241 G N 1.271 110.063 108.800 -0.013 0.000 2.594 241 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.243 241 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.243 241 G C -0.291 174.602 174.900 -0.011 0.000 1.229 241 G CA -0.446 44.642 45.100 -0.019 0.000 0.843 241 G HN 0.495 nan 8.290 nan 0.000 0.578 242 D N 1.084 121.462 120.400 -0.036 0.000 2.338 242 D HA 0.279 4.919 4.640 -0.001 0.000 0.255 242 D C 1.300 177.596 176.300 -0.008 0.000 1.237 242 D CA 0.100 54.085 54.000 -0.025 0.000 0.883 242 D CB 1.396 42.157 40.800 -0.065 0.000 1.087 242 D HN 0.270 nan 8.370 nan 0.000 0.485 243 A N 3.169 125.991 122.820 0.003 0.000 2.015 243 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 243 A C 2.187 179.722 177.584 -0.082 0.000 1.163 243 A CA 0.989 53.022 52.037 -0.007 0.000 0.646 243 A CB 0.070 19.081 19.000 0.017 0.000 0.806 243 A HN 0.551 nan 8.150 nan 0.000 0.448 244 S N 0.118 115.773 115.700 -0.076 0.000 2.371 244 S HA -0.084 4.386 4.470 -0.001 0.000 0.224 244 S C 2.188 176.660 174.600 -0.212 0.000 1.029 244 S CA 1.296 59.395 58.200 -0.169 0.000 0.978 244 S CB -0.243 62.927 63.200 -0.050 0.000 0.833 244 S HN 0.614 nan 8.310 nan 0.000 0.466 245 S N 1.966 117.662 115.700 -0.007 0.000 2.399 245 S HA -0.007 4.463 4.470 -0.001 0.000 0.231 245 S C 2.146 176.854 174.600 0.181 0.000 1.022 245 S CA 0.877 59.203 58.200 0.210 0.000 0.983 245 S CB -0.402 62.814 63.200 0.027 0.000 0.803 245 S HN 0.601 nan 8.310 nan 0.000 0.480 246 A N 1.826 124.675 122.820 0.049 0.000 2.015 246 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 246 A C 2.304 179.808 177.584 -0.133 0.000 1.163 246 A CA 1.595 53.707 52.037 0.126 0.000 0.646 246 A CB -0.856 18.195 19.000 0.084 0.000 0.806 246 A HN 0.612 nan 8.150 nan 0.000 0.448 247 S N -0.631 114.730 115.700 -0.565 0.000 2.387 247 S HA -0.267 4.203 4.470 -0.001 0.000 0.230 247 S C 1.815 175.960 174.600 -0.760 0.000 1.035 247 S CA 1.678 59.253 58.200 -1.042 0.000 1.014 247 S CB -0.930 61.137 63.200 -1.887 0.000 0.836 247 S HN 0.576 nan 8.310 nan 0.000 0.466 248 Y N 1.225 121.263 120.300 -0.437 0.000 2.181 248 Y HA 0.065 4.615 4.550 -0.001 0.000 0.288 248 Y C 2.171 177.886 175.900 -0.310 0.000 1.146 248 Y CA 0.769 58.615 58.100 -0.423 0.000 1.164 248 Y CB -1.037 37.070 38.460 -0.588 0.000 0.982 248 Y HN 0.260 nan 8.280 nan 0.000 0.515 249 F N -0.838 119.225 119.950 0.188 0.000 2.206 249 F HA -0.081 4.446 4.527 -0.001 0.000 0.298 249 F C 2.117 177.962 175.800 0.075 0.000 1.090 249 F CA 0.731 58.802 58.000 0.119 0.000 1.323 249 F CB -1.196 37.870 39.000 0.111 0.000 1.028 249 F HN -0.036 nan 8.300 nan 0.000 0.492 250 L N -0.315 121.038 121.223 0.216 0.000 2.056 250 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 250 L C 2.721 179.684 176.870 0.155 0.000 1.078 250 L CA 1.150 56.092 54.840 0.170 0.000 0.749 250 L CB -1.085 41.091 42.059 0.195 0.000 0.901 250 L HN 0.142 nan 8.230 nan 0.000 0.433 251 A N 0.179 123.123 122.820 0.207 0.000 1.933 251 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 251 A C 2.550 180.168 177.584 0.057 0.000 1.175 251 A CA 1.624 53.758 52.037 0.162 0.000 0.628 251 A CB -0.656 18.482 19.000 0.229 0.000 0.814 251 A HN 0.393 nan 8.150 nan 0.000 0.444 252 A N -0.092 122.766 122.820 0.064 0.000 1.940 252 A HA 0.108 4.427 4.320 -0.001 0.000 0.219 252 A C 2.473 180.051 177.584 -0.009 0.000 1.176 252 A CA 2.173 54.220 52.037 0.017 0.000 0.631 252 A CB -0.922 18.128 19.000 0.083 0.000 0.814 252 A HN 1.049 nan 8.150 nan 0.000 0.446 253 A N -0.308 122.529 122.820 0.028 0.000 1.930 253 A HA 0.241 4.561 4.320 -0.001 0.000 0.217 253 A C 2.475 180.047 177.584 -0.021 0.000 1.175 253 A CA 1.785 53.825 52.037 0.004 0.000 0.627 253 A CB -0.948 18.064 19.000 0.020 0.000 0.815 253 A HN 1.071 nan 8.150 nan 0.000 0.443 254 A N -0.274 122.536 122.820 -0.016 0.000 1.978 254 A HA -0.066 4.254 4.320 -0.001 0.000 0.220 254 A C 2.053 179.606 177.584 -0.052 0.000 1.170 254 A CA 1.639 53.658 52.037 -0.030 0.000 0.636 254 A CB -0.499 18.484 19.000 -0.029 0.000 0.810 254 A HN 0.517 nan 8.150 nan 0.000 0.448 255 I N -2.570 117.940 120.570 -0.099 0.000 2.494 255 I HA 0.038 4.207 4.170 -0.001 0.000 0.250 255 I C 1.748 177.753 176.117 -0.187 0.000 1.112 255 I CA 1.193 62.372 61.300 -0.201 0.000 1.438 255 I CB 0.235 37.959 38.000 -0.461 0.000 1.111 255 I HN 0.067 nan 8.210 nan 0.000 0.431 256 K N 0.595 120.906 120.400 -0.148 0.000 2.564 256 K HA 0.306 4.625 4.320 -0.001 0.000 0.201 256 K C 0.146 176.714 176.600 -0.053 0.000 1.086 256 K CA -0.126 56.098 56.287 -0.105 0.000 1.062 256 K CB 0.745 33.168 32.500 -0.129 0.000 0.849 256 K HN 0.156 nan 8.250 nan 0.000 0.529 257 G N -0.643 108.133 108.800 -0.040 0.000 2.557 257 G HA2 0.536 4.495 3.960 -0.001 0.000 0.292 257 G HA3 0.536 4.495 3.960 -0.001 0.000 0.292 257 G C 0.102 174.991 174.900 -0.020 0.000 1.237 257 G CA -0.022 45.064 45.100 -0.023 0.000 0.978 257 G HN 0.419 nan 8.290 nan 0.000 0.498 258 G N -2.040 106.750 108.800 -0.016 0.000 2.814 258 G HA2 0.210 4.170 3.960 -0.001 0.000 0.677 258 G HA3 0.210 4.170 3.960 -0.001 0.000 0.677 258 G C -0.320 174.570 174.900 -0.017 0.000 1.429 258 G CA -0.027 45.063 45.100 -0.017 0.000 0.868 258 G HN 1.207 nan 8.290 nan 0.000 0.553 259 T N 0.103 114.645 114.554 -0.020 0.000 2.841 259 T HA 0.599 4.949 4.350 -0.001 0.000 0.285 259 T C -0.193 174.493 174.700 -0.023 0.000 0.991 259 T CA -0.379 61.707 62.100 -0.023 0.000 0.966 259 T CB 1.930 70.778 68.868 -0.034 0.000 0.962 259 T HN 1.037 nan 8.240 nan 0.000 0.438 260 V N 3.840 123.749 119.914 -0.009 0.000 2.487 260 V HA 0.543 4.662 4.120 -0.001 0.000 0.298 260 V C -0.064 176.028 176.094 -0.003 0.000 1.028 260 V CA -0.879 61.421 62.300 0.001 0.000 0.860 260 V CB 1.817 33.674 31.823 0.056 0.000 0.991 260 V HN 0.740 nan 8.190 nan 0.000 0.427 261 K N 4.445 124.825 120.400 -0.032 0.000 2.244 261 K HA 0.758 5.077 4.320 -0.001 0.000 0.260 261 K C -0.940 175.657 176.600 -0.004 0.000 0.951 261 K CA -0.543 55.725 56.287 -0.031 0.000 0.826 261 K CB 1.965 34.388 32.500 -0.129 0.000 1.108 261 K HN 0.592 nan 8.250 nan 0.000 0.433 262 V N 0.590 120.536 119.914 0.054 0.000 2.513 262 V HA 0.608 4.727 4.120 -0.001 0.000 0.299 262 V C -0.241 175.904 176.094 0.086 0.000 1.035 262 V CA -0.606 61.728 62.300 0.058 0.000 0.889 262 V CB 1.072 32.962 31.823 0.111 0.000 0.988 262 V HN 0.901 nan 8.190 nan 0.000 0.440 263 T N 0.396 114.982 114.554 0.054 0.000 2.918 263 T HA 0.820 5.170 4.350 -0.001 0.000 0.286 263 T C 0.869 175.597 174.700 0.047 0.000 1.026 263 T CA 0.109 62.254 62.100 0.076 0.000 1.031 263 T CB 1.392 70.290 68.868 0.050 0.000 1.046 263 T HN 2.394 nan 8.240 nan 0.000 0.479 264 G N 1.273 110.102 108.800 0.049 0.000 2.231 264 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.206 264 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.206 264 G C -0.035 174.880 174.900 0.024 0.000 0.996 264 G CA -0.077 45.036 45.100 0.021 0.000 0.645 264 G HN 1.462 nan 8.290 nan 0.000 0.498 265 I N -2.220 118.377 120.570 0.046 0.000 2.969 265 I HA 0.956 5.126 4.170 -0.001 0.000 0.307 265 I C 0.287 176.445 176.117 0.068 0.000 1.149 265 I CA -0.736 60.597 61.300 0.055 0.000 1.008 265 I CB 2.047 40.086 38.000 0.065 0.000 1.232 265 I HN 0.606 nan 8.210 nan 0.000 0.435 266 G N 3.146 112.002 108.800 0.094 0.000 2.731 266 G HA2 0.305 4.264 3.960 -0.001 0.000 0.309 266 G HA3 0.305 4.264 3.960 -0.001 0.000 0.309 266 G C 0.073 175.107 174.900 0.223 0.000 1.273 266 G CA -0.466 44.704 45.100 0.116 0.000 0.798 266 G HN 0.891 nan 8.290 nan 0.000 0.509 267 R N -0.436 120.177 120.500 0.188 0.000 2.193 267 R HA 0.003 4.343 4.340 -0.001 0.000 0.229 267 R C 0.722 176.980 176.300 -0.070 0.000 1.110 267 R CA 1.528 57.628 56.100 -0.001 0.000 0.988 267 R CB -0.181 30.041 30.300 -0.130 0.000 0.871 267 R HN 0.326 nan 8.270 nan 0.000 0.458 268 N N 1.082 119.773 118.700 -0.016 0.000 2.336 268 N HA -0.036 4.703 4.740 -0.001 0.000 0.189 268 N C 0.087 175.597 175.510 -0.000 0.000 1.113 268 N CA 0.243 53.279 53.050 -0.024 0.000 0.858 268 N CB 0.588 39.064 38.487 -0.019 0.000 0.970 268 N HN 0.168 nan 8.380 nan 0.000 0.471 269 S N 1.369 117.086 115.700 0.028 0.000 2.563 269 S HA 0.009 4.479 4.470 -0.001 0.000 0.284 269 S C 1.566 176.181 174.600 0.025 0.000 1.331 269 S CA -0.406 57.816 58.200 0.036 0.000 1.047 269 S CB 0.537 63.777 63.200 0.067 0.000 0.859 269 S HN 0.295 nan 8.310 nan 0.000 0.514 270 M N 2.299 121.916 119.600 0.028 0.000 2.541 270 M HA 0.201 4.680 4.480 -0.001 0.000 0.252 270 M C 0.354 176.653 176.300 -0.001 0.000 1.125 270 M CA 0.380 55.695 55.300 0.025 0.000 1.091 270 M CB -0.231 32.400 32.600 0.050 0.000 1.420 270 M HN 0.553 nan 8.290 nan 0.000 0.486 271 Q N 1.601 121.399 119.800 -0.003 0.000 2.304 271 Q HA 0.263 4.603 4.340 -0.001 0.000 0.260 271 Q C 1.222 177.179 176.000 -0.070 0.000 0.965 271 Q CA 0.025 55.796 55.803 -0.055 0.000 0.898 271 Q CB 1.404 30.132 28.738 -0.017 0.000 1.196 271 Q HN 0.533 nan 8.270 nan 0.000 0.402 272 G N 2.611 111.301 108.800 -0.184 0.000 2.471 272 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.219 272 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.219 272 G C 0.563 175.440 174.900 -0.039 0.000 1.125 272 G CA 0.334 45.361 45.100 -0.122 0.000 0.775 272 G HN 0.575 nan 8.290 nan 0.000 0.548 273 D N 0.424 120.791 120.400 -0.056 0.000 2.371 273 D HA -0.060 4.580 4.640 -0.001 0.000 0.221 273 D C 2.538 178.903 176.300 0.109 0.000 0.986 273 D CA 0.215 54.225 54.000 0.018 0.000 0.899 273 D CB -0.123 40.663 40.800 -0.022 0.000 0.902 273 D HN 0.627 nan 8.370 nan 0.000 0.530 274 I N -2.207 118.442 120.570 0.133 0.000 2.756 274 I HA -0.067 4.103 4.170 -0.001 0.000 0.262 274 I C 1.635 177.954 176.117 0.337 0.000 1.225 274 I CA 0.634 62.082 61.300 0.247 0.000 1.472 274 I CB -0.050 38.140 38.000 0.317 0.000 1.094 274 I HN -0.217 nan 8.210 nan 0.000 0.454 275 R N 0.696 121.345 120.500 0.249 0.000 2.285 275 R HA -0.064 4.275 4.340 -0.001 0.000 0.213 275 R C 1.886 178.324 176.300 0.231 0.000 1.068 275 R CA 0.833 57.084 56.100 0.251 0.000 1.004 275 R CB -0.903 29.544 30.300 0.244 0.000 0.873 275 R HN 0.505 nan 8.270 nan 0.000 0.467 276 F N 1.677 121.663 119.950 0.061 0.000 2.161 276 F HA -0.187 4.339 4.527 -0.001 0.000 0.300 276 F C 2.151 177.968 175.800 0.028 0.000 1.089 276 F CA 1.287 59.292 58.000 0.008 0.000 1.282 276 F CB -0.175 38.794 39.000 -0.052 0.000 1.010 276 F HN 0.022 nan 8.300 nan 0.000 0.485 277 A N 0.097 122.974 122.820 0.096 0.000 1.978 277 A HA -0.234 4.085 4.320 -0.001 0.000 0.220 277 A C 1.767 179.335 177.584 -0.027 0.000 1.170 277 A CA 2.138 54.147 52.037 -0.048 0.000 0.636 277 A CB -1.149 17.773 19.000 -0.130 0.000 0.810 277 A HN 0.509 nan 8.150 nan 0.000 0.448 278 D N -0.678 119.785 120.400 0.106 0.000 2.178 278 D HA -0.060 4.580 4.640 -0.001 0.000 0.202 278 D C 1.802 178.092 176.300 -0.017 0.000 0.974 278 D CA 1.171 55.229 54.000 0.097 0.000 0.841 278 D CB -0.054 40.830 40.800 0.141 0.000 0.953 278 D HN 0.262 nan 8.370 nan 0.000 0.478 279 V N 0.522 120.369 119.914 -0.113 0.000 2.379 279 V HA -0.167 3.952 4.120 -0.001 0.000 0.245 279 V C 2.324 178.283 176.094 -0.225 0.000 1.044 279 V CA 1.087 63.288 62.300 -0.166 0.000 1.036 279 V CB -0.434 31.246 31.823 -0.239 0.000 0.664 279 V HN 0.269 nan 8.190 nan 0.000 0.453 280 L N -0.055 120.954 121.223 -0.356 0.000 2.083 280 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 280 L C 2.592 179.385 176.870 -0.128 0.000 1.083 280 L CA 1.876 56.555 54.840 -0.268 0.000 0.752 280 L CB -0.539 41.339 42.059 -0.301 0.000 0.899 280 L HN 0.437 nan 8.230 nan 0.000 0.433 281 E N 0.704 120.850 120.200 -0.089 0.000 2.077 281 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 281 E C 2.090 178.676 176.600 -0.023 0.000 0.989 281 E CA 1.143 57.525 56.400 -0.030 0.000 0.800 281 E CB 0.168 29.881 29.700 0.022 0.000 0.746 281 E HN 0.400 nan 8.360 nan 0.000 0.452 282 K N -0.240 120.142 120.400 -0.030 0.000 2.211 282 K HA -0.080 4.240 4.320 -0.001 0.000 0.203 282 K C 2.013 178.599 176.600 -0.024 0.000 1.050 282 K CA 1.253 57.527 56.287 -0.021 0.000 0.945 282 K CB -0.036 32.453 32.500 -0.018 0.000 0.732 282 K HN 0.262 nan 8.250 nan 0.000 0.451 283 M N -0.903 118.673 119.600 -0.041 0.000 2.562 283 M HA 0.025 4.505 4.480 -0.001 0.000 0.257 283 M C 0.989 177.277 176.300 -0.019 0.000 1.099 283 M CA 1.006 56.288 55.300 -0.030 0.000 1.099 283 M CB 0.656 33.229 32.600 -0.045 0.000 1.427 283 M HN 0.460 nan 8.290 nan 0.000 0.489 284 G N -0.098 108.689 108.800 -0.021 0.000 2.227 284 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.168 284 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.168 284 G C 0.078 174.970 174.900 -0.014 0.000 1.006 284 G CA -0.209 44.884 45.100 -0.011 0.000 0.684 284 G HN 0.597 nan 8.290 nan 0.000 0.489 285 A N 0.008 122.811 122.820 -0.028 0.000 2.287 285 A HA 0.802 5.121 4.320 -0.001 0.000 0.273 285 A C 0.434 178.005 177.584 -0.023 0.000 1.091 285 A CA 0.641 52.661 52.037 -0.030 0.000 0.817 285 A CB 0.652 19.623 19.000 -0.048 0.000 1.069 285 A HN 0.613 nan 8.150 nan 0.000 0.492 286 T N 2.045 116.586 114.554 -0.021 0.000 2.771 286 T HA 0.509 4.858 4.350 -0.001 0.000 0.281 286 T C -0.344 174.336 174.700 -0.032 0.000 0.982 286 T CA -0.064 62.029 62.100 -0.011 0.000 0.978 286 T CB 0.328 69.194 68.868 -0.002 0.000 0.930 286 T HN 0.361 nan 8.240 nan 0.000 0.447 287 I N 2.370 122.919 120.570 -0.034 0.000 2.441 287 I HA 0.415 4.584 4.170 -0.001 0.000 0.295 287 I C -0.125 175.930 176.117 -0.103 0.000 0.994 287 I CA -0.734 60.490 61.300 -0.126 0.000 1.144 287 I CB 1.513 39.398 38.000 -0.191 0.000 1.314 287 I HN 0.645 nan 8.210 nan 0.000 0.445 288 C N 5.216 124.424 119.300 -0.153 0.000 2.379 288 C HA 0.548 5.008 4.460 -0.001 0.000 0.323 288 C C -0.591 174.317 174.990 -0.137 0.000 1.262 288 C CA -0.688 58.329 59.018 -0.001 0.000 1.581 288 C CB 0.817 28.644 27.740 0.145 0.000 2.221 288 C HN 0.716 nan 8.230 nan 0.000 0.497 289 W N 1.833 123.120 121.300 -0.021 0.000 2.573 289 W HA 0.626 5.286 4.660 -0.001 0.000 0.326 289 W C 0.452 176.687 176.519 -0.473 0.000 1.049 289 W CA 0.035 57.256 57.345 -0.206 0.000 1.220 289 W CB 1.570 30.955 29.460 -0.125 0.000 1.373 289 W HN 0.958 nan 8.180 nan 0.000 0.507 290 G N 0.725 109.117 108.800 -0.679 0.000 3.015 290 G HA2 0.198 4.158 3.960 -0.001 0.000 0.281 290 G HA3 0.198 4.158 3.960 -0.001 0.000 0.281 290 G C -0.630 174.065 174.900 -0.342 0.000 1.386 290 G CA -0.476 44.122 45.100 -0.836 0.000 0.959 290 G HN 0.414 nan 8.290 nan 0.000 0.522 291 D N -1.537 118.758 120.400 -0.175 0.000 2.149 291 D HA -0.037 4.603 4.640 -0.001 0.000 0.201 291 D C 0.779 177.056 176.300 -0.038 0.000 0.972 291 D CA 1.190 55.153 54.000 -0.062 0.000 0.835 291 D CB 0.388 41.180 40.800 -0.013 0.000 0.966 291 D HN 0.273 nan 8.370 nan 0.000 0.476 292 D N -1.520 118.872 120.400 -0.014 0.000 2.650 292 D HA 0.117 4.757 4.640 -0.001 0.000 0.265 292 D C -1.284 175.094 176.300 0.129 0.000 1.339 292 D CA -0.444 53.587 54.000 0.051 0.000 0.816 292 D CB 0.119 40.962 40.800 0.071 0.000 1.091 292 D HN 0.268 nan 8.370 nan 0.000 0.483 293 Y N -1.686 118.642 120.300 0.047 0.000 2.656 293 Y HA 0.597 5.147 4.550 -0.001 0.000 0.334 293 Y C -1.855 174.045 175.900 -0.000 0.000 1.179 293 Y CA -1.488 56.622 58.100 0.017 0.000 1.050 293 Y CB 0.894 39.352 38.460 -0.003 0.000 1.308 293 Y HN -0.209 nan 8.280 nan 0.000 0.456 294 I N 2.853 123.509 120.570 0.143 0.000 2.619 294 I HA 0.645 4.815 4.170 -0.001 0.000 0.292 294 I C -0.876 175.277 176.117 0.060 0.000 1.100 294 I CA -0.848 60.390 61.300 -0.103 0.000 1.043 294 I CB 2.533 40.336 38.000 -0.328 0.000 1.239 294 I HN 0.844 nan 8.210 nan 0.000 0.420 295 S N 4.072 119.775 115.700 0.006 0.000 2.599 295 S HA 0.723 5.193 4.470 -0.001 0.000 0.287 295 S C -1.077 173.477 174.600 -0.076 0.000 1.105 295 S CA -0.724 57.476 58.200 0.000 0.000 0.899 295 S CB 2.144 65.357 63.200 0.021 0.000 1.100 295 S HN 0.777 nan 8.310 nan 0.000 0.482 296 C N 2.046 121.320 119.300 -0.042 0.000 2.547 296 C HA 0.855 5.314 4.460 -0.001 0.000 0.313 296 C C -0.479 174.496 174.990 -0.025 0.000 1.191 296 C CA 0.115 59.106 59.018 -0.046 0.000 1.474 296 C CB 0.609 28.332 27.740 -0.028 0.000 2.081 296 C HN 1.003 nan 8.230 nan 0.000 0.476 297 T N 4.316 118.854 114.554 -0.026 0.000 2.841 297 T HA 0.444 4.794 4.350 -0.001 0.000 0.283 297 T C -0.453 174.236 174.700 -0.018 0.000 1.000 297 T CA -0.421 61.668 62.100 -0.019 0.000 0.977 297 T CB 1.219 70.078 68.868 -0.015 0.000 0.979 297 T HN 0.831 nan 8.240 nan 0.000 0.446 298 R N 1.755 122.245 120.500 -0.017 0.000 2.537 298 R HA 0.390 4.730 4.340 -0.001 0.000 0.281 298 R C 0.801 177.094 176.300 -0.012 0.000 0.988 298 R CA 0.834 56.924 56.100 -0.017 0.000 1.077 298 R CB -0.288 30.001 30.300 -0.019 0.000 0.932 298 R HN 0.839 nan 8.270 nan 0.000 0.409 299 G N 3.402 112.195 108.800 -0.010 0.000 2.710 299 G HA2 0.225 4.184 3.960 -0.001 0.000 0.198 299 G HA3 0.225 4.184 3.960 -0.001 0.000 0.198 299 G C -0.800 174.100 174.900 -0.001 0.000 1.797 299 G CA 0.198 45.295 45.100 -0.005 0.000 0.759 299 G HN 0.703 nan 8.290 nan 0.000 0.808 300 E N -1.295 118.905 120.200 0.001 0.000 2.450 300 E HA 0.721 5.071 4.350 -0.001 0.000 0.272 300 E C -2.043 174.562 176.600 0.008 0.000 0.967 300 E CA -0.926 55.479 56.400 0.008 0.000 0.818 300 E CB 2.464 32.170 29.700 0.010 0.000 1.401 300 E HN 0.263 nan 8.360 nan 0.000 0.450 301 L N 1.791 123.026 121.223 0.021 0.000 2.504 301 L HA 0.437 4.777 4.340 -0.001 0.000 0.265 301 L C -1.765 175.123 176.870 0.030 0.000 0.975 301 L CA -0.307 54.549 54.840 0.025 0.000 0.864 301 L CB 1.413 43.501 42.059 0.048 0.000 1.212 301 L HN 0.498 nan 8.230 nan 0.000 0.416 302 N N 2.843 121.553 118.700 0.016 0.000 2.370 302 N HA 0.682 5.422 4.740 -0.001 0.000 0.303 302 N C -0.288 175.229 175.510 0.012 0.000 1.103 302 N CA -0.475 52.584 53.050 0.015 0.000 0.848 302 N CB 2.250 40.742 38.487 0.008 0.000 1.235 302 N HN 0.654 nan 8.380 nan 0.000 0.496 303 A N 1.222 124.050 122.820 0.014 0.000 2.466 303 A HA 0.415 4.735 4.320 -0.001 0.000 0.238 303 A C 0.242 177.829 177.584 0.005 0.000 1.074 303 A CA 0.144 52.188 52.037 0.012 0.000 0.774 303 A CB -0.308 18.699 19.000 0.012 0.000 1.015 303 A HN 0.659 nan 8.150 nan 0.000 0.498 304 I N -2.004 118.569 120.570 0.005 0.000 3.042 304 I HA 0.740 4.909 4.170 -0.001 0.000 0.310 304 I C -0.953 175.165 176.117 0.002 0.000 1.117 304 I CA -0.997 60.304 61.300 0.000 0.000 1.003 304 I CB 2.324 40.322 38.000 -0.003 0.000 1.228 304 I HN 0.382 nan 8.210 nan 0.000 0.443 305 D N 3.993 124.391 120.400 -0.004 0.000 2.421 305 D HA 0.616 5.255 4.640 -0.001 0.000 0.254 305 D C -1.407 174.888 176.300 -0.008 0.000 1.238 305 D CA -0.093 53.900 54.000 -0.011 0.000 0.919 305 D CB 0.980 41.766 40.800 -0.023 0.000 1.152 305 D HN 0.697 nan 8.370 nan 0.000 0.552 306 M N 1.442 121.043 119.600 0.002 0.000 2.531 306 M HA 0.223 4.703 4.480 -0.001 0.000 0.286 306 M C -0.881 175.436 176.300 0.029 0.000 1.232 306 M CA -1.008 54.304 55.300 0.020 0.000 0.877 306 M CB 2.630 35.258 32.600 0.048 0.000 1.726 306 M HN 0.124 nan 8.290 nan 0.000 0.463 307 D N 2.818 123.244 120.400 0.044 0.000 2.317 307 D HA 0.198 4.838 4.640 -0.001 0.000 0.252 307 D C -0.200 176.190 176.300 0.150 0.000 1.174 307 D CA 0.119 54.154 54.000 0.058 0.000 0.866 307 D CB 0.953 41.778 40.800 0.041 0.000 1.127 307 D HN 0.490 nan 8.370 nan 0.000 0.467 308 M N 3.380 123.039 119.600 0.098 0.000 2.475 308 M HA 0.022 4.501 4.480 -0.001 0.000 0.283 308 M C 1.342 177.685 176.300 0.071 0.000 1.165 308 M CA -0.236 55.113 55.300 0.081 0.000 0.976 308 M CB -0.675 31.933 32.600 0.013 0.000 1.428 308 M HN 0.465 nan 8.290 nan 0.000 0.495 309 N N 1.565 120.359 118.700 0.156 0.000 2.272 309 N HA -0.199 4.540 4.740 -0.001 0.000 0.185 309 N C 1.450 177.067 175.510 0.178 0.000 1.014 309 N CA 1.231 54.365 53.050 0.141 0.000 0.870 309 N CB 0.062 38.624 38.487 0.124 0.000 0.975 309 N HN 0.538 nan 8.380 nan 0.000 0.433 310 H N 0.070 119.180 119.070 0.066 0.000 2.548 310 H HA 0.047 4.603 4.556 -0.001 0.000 0.268 310 H C 1.005 176.384 175.328 0.085 0.000 0.975 310 H CA 0.379 56.462 56.048 0.059 0.000 1.195 310 H CB -0.226 29.549 29.762 0.021 0.000 1.397 310 H HN 0.351 nan 8.280 nan 0.000 0.572 311 I N -1.787 118.611 120.570 -0.288 0.000 2.884 311 I HA 0.276 4.445 4.170 -0.001 0.000 0.317 311 I C -2.344 173.797 176.117 0.039 0.000 1.498 311 I CA -1.937 59.279 61.300 -0.140 0.000 0.796 311 I CB 1.751 39.600 38.000 -0.251 0.000 2.162 311 I HN -0.270 nan 8.210 nan 0.000 0.603 312 P HA -0.158 nan 4.420 nan 0.000 0.216 312 P C 0.504 177.982 177.300 0.297 0.000 1.150 312 P CA 1.519 64.802 63.100 0.306 0.000 0.837 312 P CB 0.437 32.307 31.700 0.284 0.000 0.786 313 D N 0.354 120.830 120.400 0.127 0.000 2.106 313 D HA -0.025 4.615 4.640 -0.001 0.000 0.203 313 D C 2.257 178.503 176.300 -0.090 0.000 0.977 313 D CA 1.587 55.574 54.000 -0.022 0.000 0.844 313 D CB -1.098 39.700 40.800 -0.004 0.000 1.002 313 D HN 0.080 nan 8.370 nan 0.000 0.461 314 A N 0.893 123.654 122.820 -0.099 0.000 2.070 314 A HA 0.019 4.338 4.320 -0.001 0.000 0.220 314 A C 2.192 179.754 177.584 -0.037 0.000 1.159 314 A CA 1.745 53.613 52.037 -0.282 0.000 0.656 314 A CB -0.607 18.194 19.000 -0.332 0.000 0.800 314 A HN 0.212 nan 8.150 nan 0.000 0.453 315 A N -0.295 122.614 122.820 0.149 0.000 2.019 315 A HA -0.136 4.184 4.320 -0.001 0.000 0.219 315 A C 2.131 179.920 177.584 0.342 0.000 1.164 315 A CA 1.675 53.887 52.037 0.291 0.000 0.644 315 A CB -0.569 18.631 19.000 0.334 0.000 0.805 315 A HN 0.564 nan 8.150 nan 0.000 0.449 316 M N -0.785 118.921 119.600 0.177 0.000 2.213 316 M HA -0.124 4.356 4.480 -0.001 0.000 0.263 316 M C 2.026 178.337 176.300 0.018 0.000 1.062 316 M CA 1.830 57.120 55.300 -0.016 0.000 1.105 316 M CB -0.677 31.694 32.600 -0.382 0.000 1.385 316 M HN 0.407 nan 8.290 nan 0.000 0.417 317 T N 0.928 115.472 114.554 -0.016 0.000 2.867 317 T HA -0.041 4.308 4.350 -0.001 0.000 0.268 317 T C 1.764 176.557 174.700 0.156 0.000 1.057 317 T CA 0.881 62.979 62.100 -0.002 0.000 1.136 317 T CB -0.099 68.585 68.868 -0.306 0.000 0.874 317 T HN 0.228 nan 8.240 nan 0.000 0.466 318 I N 1.705 122.429 120.570 0.258 0.000 2.394 318 I HA -0.048 4.122 4.170 -0.001 0.000 0.251 318 I C 2.880 179.075 176.117 0.130 0.000 1.136 318 I CA 0.723 62.140 61.300 0.195 0.000 1.425 318 I CB -1.587 36.513 38.000 0.167 0.000 1.079 318 I HN 0.183 nan 8.210 nan 0.000 0.425 319 A N 1.265 124.172 122.820 0.144 0.000 1.908 319 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 319 A C 2.417 180.000 177.584 -0.001 0.000 1.181 319 A CA 2.676 54.780 52.037 0.111 0.000 0.627 319 A CB -1.037 18.085 19.000 0.204 0.000 0.818 319 A HN 0.540 nan 8.150 nan 0.000 0.445 320 T N -2.909 111.597 114.554 -0.081 0.000 2.978 320 T HA 0.316 4.666 4.350 -0.001 0.000 0.262 320 T C 1.924 176.650 174.700 0.043 0.000 1.063 320 T CA 1.110 63.106 62.100 -0.173 0.000 1.140 320 T CB -0.347 68.276 68.868 -0.409 0.000 0.886 320 T HN 0.515 nan 8.240 nan 0.000 0.470 321 A N 1.875 124.765 122.820 0.117 0.000 1.972 321 A HA 0.348 4.668 4.320 -0.001 0.000 0.219 321 A C 2.735 180.446 177.584 0.210 0.000 1.169 321 A CA 1.555 53.727 52.037 0.225 0.000 0.635 321 A CB -1.295 17.797 19.000 0.154 0.000 0.810 321 A HN 0.716 nan 8.150 nan 0.000 0.446 322 A N -0.111 122.768 122.820 0.099 0.000 2.076 322 A HA -0.073 4.247 4.320 -0.001 0.000 0.220 322 A C 2.001 179.585 177.584 -0.000 0.000 1.160 322 A CA 1.403 53.472 52.037 0.054 0.000 0.653 322 A CB -0.620 18.401 19.000 0.035 0.000 0.801 322 A HN 0.515 nan 8.150 nan 0.000 0.455 323 L N -2.302 118.872 121.223 -0.082 0.000 2.265 323 L HA -0.132 4.207 4.340 -0.001 0.000 0.215 323 L C 1.550 178.156 176.870 -0.441 0.000 1.117 323 L CA 0.991 55.643 54.840 -0.314 0.000 0.782 323 L CB -0.351 41.386 42.059 -0.537 0.000 0.914 323 L HN 0.463 nan 8.230 nan 0.000 0.441 324 F N -0.613 119.337 119.950 -0.000 0.000 2.678 324 F HA 0.334 4.860 4.527 -0.001 0.000 0.305 324 F C 1.241 177.044 175.800 0.005 0.000 1.090 324 F CA -0.426 57.577 58.000 0.005 0.000 1.272 324 F CB -0.034 38.970 39.000 0.007 0.000 1.060 324 F HN -0.124 nan 8.300 nan 0.000 0.576 325 A N 0.779 123.675 122.820 0.127 0.000 2.279 325 A HA 0.432 4.752 4.320 -0.001 0.000 0.303 325 A C -0.015 177.596 177.584 0.045 0.000 1.108 325 A CA -0.654 51.432 52.037 0.082 0.000 0.830 325 A CB 0.541 19.577 19.000 0.060 0.000 1.106 325 A HN 0.170 nan 8.150 nan 0.000 0.493 326 K N 0.932 121.355 120.400 0.037 0.000 2.285 326 K HA 0.484 4.804 4.320 -0.001 0.000 0.286 326 K C 0.426 177.036 176.600 0.016 0.000 1.072 326 K CA 0.924 57.226 56.287 0.024 0.000 0.913 326 K CB -0.097 32.417 32.500 0.023 0.000 1.067 326 K HN 1.709 nan 8.250 nan 0.000 0.479 327 G N 1.959 110.766 108.800 0.011 0.000 2.566 327 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.599 327 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.599 327 G C -0.939 173.966 174.900 0.008 0.000 1.292 327 G CA -0.887 44.218 45.100 0.009 0.000 0.922 327 G HN 0.497 nan 8.290 nan 0.000 0.514 328 T N 1.486 116.045 114.554 0.008 0.000 2.767 328 T HA 0.625 4.974 4.350 -0.001 0.000 0.288 328 T C 0.372 175.080 174.700 0.014 0.000 0.963 328 T CA 0.303 62.410 62.100 0.012 0.000 1.019 328 T CB 1.280 70.156 68.868 0.013 0.000 0.923 328 T HN 0.710 nan 8.240 nan 0.000 0.468 329 T N 3.555 118.120 114.554 0.020 0.000 2.837 329 T HA 0.517 4.867 4.350 -0.001 0.000 0.285 329 T C 0.033 174.751 174.700 0.030 0.000 0.984 329 T CA -0.427 61.687 62.100 0.023 0.000 1.049 329 T CB 0.933 69.819 68.868 0.030 0.000 0.947 329 T HN 0.508 nan 8.240 nan 0.000 0.472 330 T N 4.046 118.613 114.554 0.021 0.000 2.841 330 T HA 0.520 4.870 4.350 -0.001 0.000 0.285 330 T C -0.615 174.092 174.700 0.012 0.000 0.991 330 T CA -0.616 61.499 62.100 0.025 0.000 0.966 330 T CB 0.588 69.451 68.868 -0.009 0.000 0.962 330 T HN 0.333 nan 8.240 nan 0.000 0.438 331 L N 3.974 125.204 121.223 0.011 0.000 2.305 331 L HA 0.634 4.973 4.340 -0.001 0.000 0.284 331 L C 0.330 177.167 176.870 -0.054 0.000 1.013 331 L CA -0.865 53.953 54.840 -0.037 0.000 0.819 331 L CB 1.444 43.453 42.059 -0.083 0.000 1.227 331 L HN 0.386 nan 8.230 nan 0.000 0.417 332 R N 1.669 122.143 120.500 -0.044 0.000 2.873 332 R HA 0.391 4.731 4.340 -0.001 0.000 0.264 332 R C -0.006 176.271 176.300 -0.039 0.000 1.026 332 R CA -1.093 54.996 56.100 -0.018 0.000 1.002 332 R CB 0.910 31.191 30.300 -0.032 0.000 1.174 332 R HN 0.591 nan 8.270 nan 0.000 0.488 333 N N 1.224 119.922 118.700 -0.003 0.000 2.738 333 N HA -0.150 4.590 4.740 -0.001 0.000 0.249 333 N C -0.626 174.860 175.510 -0.040 0.000 1.047 333 N CA 0.711 53.767 53.050 0.011 0.000 0.707 333 N CB -0.835 37.670 38.487 0.030 0.000 0.937 333 N HN 0.627 nan 8.380 nan 0.000 0.545 334 I N -3.239 117.239 120.570 -0.154 0.000 3.326 334 I HA 0.221 4.390 4.170 -0.001 0.000 0.336 334 I C 1.352 177.314 176.117 -0.259 0.000 1.543 334 I CA -0.913 60.189 61.300 -0.330 0.000 1.013 334 I CB -0.218 37.232 38.000 -0.917 0.000 1.468 334 I HN 0.070 nan 8.210 nan 0.000 0.515 335 Y N 3.762 123.967 120.300 -0.158 0.000 2.151 335 Y HA -0.313 4.236 4.550 -0.000 0.000 0.284 335 Y C 2.175 178.059 175.900 -0.027 0.000 1.166 335 Y CA 2.523 60.541 58.100 -0.137 0.000 1.163 335 Y CB -0.329 38.079 38.460 -0.087 0.000 0.974 335 Y HN 0.657 nan 8.280 nan 0.000 0.511 336 N N -1.758 116.903 118.700 -0.065 0.000 2.609 336 N HA -0.196 4.544 4.740 -0.001 0.000 0.190 336 N C 1.118 176.626 175.510 -0.004 0.000 1.157 336 N CA 0.486 53.474 53.050 -0.104 0.000 0.918 336 N CB -0.683 37.848 38.487 0.073 0.000 0.978 336 N HN 0.324 nan 8.380 nan 0.000 0.448 337 W N 1.923 123.090 121.300 -0.223 0.000 2.364 337 W HA 0.023 4.683 4.660 -0.001 0.000 0.281 337 W C 2.064 178.450 176.519 -0.222 0.000 1.219 337 W CA 0.420 57.660 57.345 -0.177 0.000 1.220 337 W CB -0.270 29.102 29.460 -0.147 0.000 1.127 337 W HN 0.157 nan 8.180 nan 0.000 0.556 338 R N -0.181 120.239 120.500 -0.132 0.000 2.237 338 R HA -0.053 4.287 4.340 -0.001 0.000 0.219 338 R C 1.364 177.581 176.300 -0.137 0.000 1.080 338 R CA 1.438 57.421 56.100 -0.196 0.000 0.995 338 R CB -0.466 29.589 30.300 -0.408 0.000 0.875 338 R HN 0.189 nan 8.270 nan 0.000 0.462 339 V N -2.483 117.356 119.914 -0.126 0.000 3.121 339 V HA 0.277 4.397 4.120 -0.001 0.000 0.344 339 V C 0.457 176.542 176.094 -0.015 0.000 1.390 339 V CA -0.321 61.958 62.300 -0.035 0.000 1.177 339 V CB -0.111 31.721 31.823 0.016 0.000 1.163 339 V HN -0.011 nan 8.190 nan 0.000 0.484 340 K N 0.408 120.786 120.400 -0.036 0.000 2.385 340 K HA 0.450 4.769 4.320 -0.001 0.000 0.274 340 K C 1.181 177.766 176.600 -0.025 0.000 0.981 340 K CA -0.127 56.137 56.287 -0.039 0.000 1.400 340 K CB 0.345 32.804 32.500 -0.068 0.000 2.019 340 K HN 0.027 nan 8.250 nan 0.000 0.855 341 E N 0.292 120.481 120.200 -0.019 0.000 2.171 341 E HA -0.144 4.205 4.350 -0.001 0.000 0.197 341 E C 0.456 177.066 176.600 0.017 0.000 0.997 341 E CA 1.283 57.692 56.400 0.016 0.000 0.810 341 E CB 0.088 29.830 29.700 0.071 0.000 0.738 341 E HN 0.305 nan 8.360 nan 0.000 0.467 342 T N -1.677 112.867 114.554 -0.016 0.000 2.731 342 T HA 0.104 4.454 4.350 -0.001 0.000 0.300 342 T C -1.962 172.710 174.700 -0.046 0.000 1.283 342 T CA -0.892 61.206 62.100 -0.003 0.000 1.005 342 T CB 1.278 70.161 68.868 0.025 0.000 1.420 342 T HN -0.112 nan 8.240 nan 0.000 0.503 343 D N 1.197 121.581 120.400 -0.027 0.000 2.374 343 D HA 0.234 4.874 4.640 -0.001 0.000 0.240 343 D C 1.163 177.441 176.300 -0.036 0.000 1.229 343 D CA -0.060 53.930 54.000 -0.017 0.000 0.895 343 D CB 0.605 41.414 40.800 0.014 0.000 1.046 343 D HN 0.419 nan 8.370 nan 0.000 0.498 344 R N 2.668 123.133 120.500 -0.058 0.000 2.148 344 R HA -0.001 4.339 4.340 -0.001 0.000 0.227 344 R C 1.942 178.312 176.300 0.116 0.000 1.103 344 R CA 0.592 56.614 56.100 -0.130 0.000 0.983 344 R CB 0.226 30.275 30.300 -0.418 0.000 0.874 344 R HN 0.475 nan 8.270 nan 0.000 0.451 345 L N -0.623 120.763 121.223 0.272 0.000 2.072 345 L HA -0.133 4.206 4.340 -0.001 0.000 0.205 345 L C 2.156 179.092 176.870 0.110 0.000 1.079 345 L CA 0.981 55.977 54.840 0.260 0.000 0.752 345 L CB -0.307 41.810 42.059 0.096 0.000 0.906 345 L HN 0.134 nan 8.230 nan 0.000 0.436 346 F N 0.715 120.639 119.950 -0.044 0.000 2.113 346 F HA -0.185 4.341 4.527 -0.001 0.000 0.297 346 F C 2.394 178.106 175.800 -0.146 0.000 1.103 346 F CA 1.291 59.248 58.000 -0.071 0.000 1.248 346 F CB -0.335 38.624 39.000 -0.068 0.000 0.999 346 F HN -0.014 nan 8.300 nan 0.000 0.475 347 A N 0.381 122.983 122.820 -0.363 0.000 1.877 347 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 347 A C 2.214 179.525 177.584 -0.454 0.000 1.186 347 A CA 2.004 53.558 52.037 -0.806 0.000 0.620 347 A CB -1.000 17.242 19.000 -1.263 0.000 0.822 347 A HN 0.521 nan 8.150 nan 0.000 0.443 348 M N 0.364 119.842 119.600 -0.203 0.000 2.086 348 M HA -0.046 4.434 4.480 -0.001 0.000 0.261 348 M C 2.139 178.458 176.300 0.033 0.000 1.067 348 M CA 1.855 57.173 55.300 0.031 0.000 1.116 348 M CB -0.695 31.994 32.600 0.147 0.000 1.348 348 M HN 0.371 nan 8.290 nan 0.000 0.407 349 A N -1.278 121.510 122.820 -0.053 0.000 1.902 349 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 349 A C 2.210 179.709 177.584 -0.141 0.000 1.181 349 A CA 2.306 54.302 52.037 -0.068 0.000 0.623 349 A CB -1.413 17.537 19.000 -0.084 0.000 0.818 349 A HN 0.579 nan 8.150 nan 0.000 0.443 350 T N 0.036 114.399 114.554 -0.319 0.000 2.708 350 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 350 T C 1.804 176.392 174.700 -0.187 0.000 1.037 350 T CA 1.563 63.468 62.100 -0.324 0.000 1.146 350 T CB -0.213 68.319 68.868 -0.560 0.000 0.865 350 T HN 0.484 nan 8.240 nan 0.000 0.435 351 E N 1.041 121.120 120.200 -0.201 0.000 2.152 351 E HA 0.093 4.443 4.350 -0.001 0.000 0.192 351 E C 2.337 178.908 176.600 -0.049 0.000 0.983 351 E CA 0.416 56.636 56.400 -0.300 0.000 0.818 351 E CB -0.456 28.744 29.700 -0.832 0.000 0.758 351 E HN 0.447 nan 8.360 nan 0.000 0.467 352 L N 0.460 121.797 121.223 0.189 0.000 2.083 352 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 352 L C 2.574 179.496 176.870 0.086 0.000 1.083 352 L CA 1.129 56.119 54.840 0.249 0.000 0.752 352 L CB -0.263 41.898 42.059 0.170 0.000 0.899 352 L HN 0.042 nan 8.230 nan 0.000 0.433 353 R N 0.024 120.536 120.500 0.020 0.000 2.148 353 R HA -0.149 4.191 4.340 -0.001 0.000 0.227 353 R C 2.196 178.489 176.300 -0.013 0.000 1.103 353 R CA 1.000 57.097 56.100 -0.005 0.000 0.983 353 R CB -0.134 30.150 30.300 -0.026 0.000 0.874 353 R HN 0.327 nan 8.270 nan 0.000 0.451 354 K N 0.372 120.754 120.400 -0.031 0.000 2.211 354 K HA -0.072 4.248 4.320 -0.001 0.000 0.203 354 K C 1.690 178.271 176.600 -0.033 0.000 1.050 354 K CA 1.291 57.549 56.287 -0.048 0.000 0.945 354 K CB 0.186 32.625 32.500 -0.101 0.000 0.732 354 K HN 0.157 nan 8.250 nan 0.000 0.451 355 V N -3.632 116.281 119.914 -0.000 0.000 3.596 355 V HA 0.386 4.505 4.120 -0.001 0.000 0.289 355 V C 0.923 177.014 176.094 -0.005 0.000 1.336 355 V CA 0.452 62.753 62.300 0.002 0.000 1.137 355 V CB -0.042 31.803 31.823 0.037 0.000 0.966 355 V HN 0.372 nan 8.190 nan 0.000 0.428 356 G N -0.454 108.344 108.800 -0.004 0.000 2.211 356 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.201 356 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.201 356 G C 0.420 175.312 174.900 -0.013 0.000 0.997 356 G CA 0.029 45.124 45.100 -0.009 0.000 0.652 356 G HN 1.468 nan 8.290 nan 0.000 0.500 357 A N 0.172 122.984 122.820 -0.012 0.000 2.386 357 A HA 0.637 4.956 4.320 -0.001 0.000 0.248 357 A C 0.356 177.939 177.584 -0.001 0.000 1.082 357 A CA 0.653 52.683 52.037 -0.012 0.000 0.789 357 A CB 0.503 19.497 19.000 -0.009 0.000 1.025 357 A HN 0.623 nan 8.150 nan 0.000 0.490 358 E N 0.997 121.198 120.200 0.001 0.000 2.146 358 E HA 0.525 4.875 4.350 -0.001 0.000 0.282 358 E C -1.470 175.139 176.600 0.015 0.000 0.989 358 E CA -0.390 56.015 56.400 0.008 0.000 0.799 358 E CB 0.924 30.630 29.700 0.010 0.000 1.088 358 E HN 0.369 nan 8.360 nan 0.000 0.397 359 V N 4.367 124.291 119.914 0.016 0.000 2.638 359 V HA 0.257 4.377 4.120 -0.001 0.000 0.306 359 V C -0.531 175.577 176.094 0.022 0.000 1.052 359 V CA -0.874 61.439 62.300 0.022 0.000 0.885 359 V CB 1.774 33.606 31.823 0.015 0.000 0.999 359 V HN 0.753 nan 8.190 nan 0.000 0.424 360 E N 3.426 123.649 120.200 0.038 0.000 2.109 360 E HA 0.275 4.624 4.350 -0.001 0.000 0.278 360 E C -0.433 176.149 176.600 -0.029 0.000 0.954 360 E CA -0.419 56.002 56.400 0.035 0.000 0.779 360 E CB 1.102 30.865 29.700 0.106 0.000 1.093 360 E HN 0.786 nan 8.360 nan 0.000 0.401 361 E N 4.146 124.308 120.200 -0.063 0.000 1.941 361 E HA 0.237 4.587 4.350 -0.001 0.000 0.275 361 E C -0.289 176.151 176.600 -0.267 0.000 1.113 361 E CA -0.433 55.892 56.400 -0.124 0.000 0.878 361 E CB 0.472 30.150 29.700 -0.036 0.000 1.070 361 E HN 0.664 nan 8.360 nan 0.000 0.399 362 G N 2.165 110.564 108.800 -0.668 0.000 2.562 362 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.275 362 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.275 362 G C 0.514 175.092 174.900 -0.536 0.000 1.196 362 G CA -0.289 44.115 45.100 -1.160 0.000 0.908 362 G HN 0.779 nan 8.290 nan 0.000 0.524 363 H N -0.223 118.659 119.070 -0.314 0.000 2.387 363 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 363 H C 1.071 176.415 175.328 0.027 0.000 1.099 363 H CA 2.269 58.287 56.048 -0.051 0.000 1.315 363 H CB 0.400 30.195 29.762 0.054 0.000 1.380 363 H HN 0.515 nan 8.280 nan 0.000 0.513 364 D N -1.900 118.434 120.400 -0.110 0.000 2.692 364 D HA 0.088 4.728 4.640 -0.001 0.000 0.290 364 D C -0.636 175.662 176.300 -0.004 0.000 1.455 364 D CA -0.503 53.461 54.000 -0.060 0.000 0.796 364 D CB -1.011 39.852 40.800 0.104 0.000 1.131 364 D HN 0.505 nan 8.370 nan 0.000 0.467 365 Y N -1.855 118.364 120.300 -0.135 0.000 2.689 365 Y HA 0.693 5.243 4.550 -0.001 0.000 0.333 365 Y C -1.989 173.823 175.900 -0.145 0.000 1.208 365 Y CA -1.753 56.242 58.100 -0.174 0.000 1.055 365 Y CB 1.311 39.715 38.460 -0.093 0.000 1.304 365 Y HN -0.069 nan 8.280 nan 0.000 0.455 366 I N 1.909 122.499 120.570 0.034 0.000 2.656 366 I HA 0.577 4.747 4.170 -0.001 0.000 0.292 366 I C -1.499 174.705 176.117 0.145 0.000 1.144 366 I CA -1.032 60.273 61.300 0.009 0.000 1.038 366 I CB 1.929 39.906 38.000 -0.040 0.000 1.244 366 I HN 0.881 nan 8.210 nan 0.000 0.420 367 R N 7.882 128.470 120.500 0.148 0.000 2.439 367 R HA 0.686 5.026 4.340 -0.001 0.000 0.310 367 R C -1.870 174.474 176.300 0.073 0.000 0.955 367 R CA -0.552 55.623 56.100 0.124 0.000 0.853 367 R CB 1.344 31.738 30.300 0.158 0.000 1.171 367 R HN 0.620 nan 8.270 nan 0.000 0.449 368 I N 3.312 123.914 120.570 0.053 0.000 2.418 368 I HA 0.263 4.432 4.170 -0.001 0.000 0.287 368 I C -0.513 175.616 176.117 0.020 0.000 1.008 368 I CA -0.610 60.711 61.300 0.035 0.000 1.104 368 I CB 2.433 40.454 38.000 0.034 0.000 1.264 368 I HN 0.504 nan 8.210 nan 0.000 0.438 369 T N 7.396 121.958 114.554 0.013 0.000 2.788 369 T HA 0.363 4.713 4.350 -0.001 0.000 0.296 369 T C -2.437 172.256 174.700 -0.012 0.000 1.009 369 T CA -1.321 60.781 62.100 0.004 0.000 0.949 369 T CB 1.154 70.027 68.868 0.009 0.000 0.946 369 T HN 0.322 nan 8.240 nan 0.000 0.453 370 P HA 0.278 nan 4.420 nan 0.000 0.272 370 P C -2.575 174.698 177.300 -0.045 0.000 1.230 370 P CA -1.367 61.700 63.100 -0.055 0.000 0.788 370 P CB -0.041 31.612 31.700 -0.079 0.000 0.949 371 P HA 0.212 nan 4.420 nan 0.000 0.278 371 P C 0.776 178.053 177.300 -0.038 0.000 1.266 371 P CA -0.252 62.825 63.100 -0.038 0.000 0.807 371 P CB 1.172 32.848 31.700 -0.039 0.000 1.094 372 E N 0.383 120.572 120.200 -0.019 0.000 2.110 372 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 372 E C 0.654 177.246 176.600 -0.012 0.000 0.988 372 E CA 1.575 57.969 56.400 -0.010 0.000 0.804 372 E CB 0.005 29.705 29.700 0.000 0.000 0.745 372 E HN 0.579 nan 8.360 nan 0.000 0.458 373 K N -0.549 119.842 120.400 -0.015 0.000 2.523 373 K HA 0.431 4.751 4.320 -0.001 0.000 0.257 373 K C -0.741 175.846 176.600 -0.021 0.000 0.932 373 K CA -0.633 55.648 56.287 -0.011 0.000 0.812 373 K CB 1.440 33.947 32.500 0.013 0.000 1.326 373 K HN -0.199 nan 8.250 nan 0.000 0.433 374 L N 2.577 123.781 121.223 -0.030 0.000 2.453 374 L HA 0.304 4.643 4.340 -0.001 0.000 0.261 374 L C 0.312 177.197 176.870 0.024 0.000 1.179 374 L CA -0.653 54.170 54.840 -0.028 0.000 0.813 374 L CB 0.532 42.559 42.059 -0.052 0.000 1.110 374 L HN 0.849 nan 8.230 nan 0.000 0.466 375 N N 0.726 119.447 118.700 0.034 0.000 2.381 375 N HA 0.293 5.032 4.740 -0.001 0.000 0.294 375 N C -0.910 174.663 175.510 0.106 0.000 1.216 375 N CA -0.735 52.362 53.050 0.079 0.000 0.803 375 N CB 1.918 40.446 38.487 0.069 0.000 1.372 375 N HN 0.337 nan 8.380 nan 0.000 0.500 376 F N 0.829 120.792 119.950 0.022 0.000 2.518 376 F HA 0.428 4.954 4.527 -0.001 0.000 0.359 376 F C -0.201 175.610 175.800 0.019 0.000 1.118 376 F CA 0.031 58.046 58.000 0.025 0.000 1.287 376 F CB 0.368 39.378 39.000 0.017 0.000 1.132 376 F HN 0.736 nan 8.300 nan 0.000 0.587 377 A N 4.822 126.986 122.820 -1.093 0.000 2.594 377 A HA 0.425 4.744 4.320 -0.001 0.000 0.295 377 A C -1.305 175.647 177.584 -1.053 0.000 1.071 377 A CA -0.842 50.707 52.037 -0.813 0.000 0.685 377 A CB 1.181 19.980 19.000 -0.335 0.000 1.285 377 A HN 0.770 nan 8.150 nan 0.000 0.405 378 E N 1.968 121.839 120.200 -0.549 0.000 2.081 378 E HA 0.418 4.767 4.350 -0.001 0.000 0.281 378 E C -0.841 175.608 176.600 -0.252 0.000 0.986 378 E CA -0.527 55.693 56.400 -0.301 0.000 0.796 378 E CB 0.397 30.046 29.700 -0.085 0.000 1.085 378 E HN 0.476 nan 8.360 nan 0.000 0.398 379 I N 3.671 124.091 120.570 -0.251 0.000 2.352 379 I HA 0.214 4.383 4.170 -0.001 0.000 0.290 379 I C 0.627 176.605 176.117 -0.231 0.000 1.036 379 I CA -0.397 60.730 61.300 -0.288 0.000 1.336 379 I CB 0.550 38.355 38.000 -0.324 0.000 1.407 379 I HN 0.523 nan 8.210 nan 0.000 0.497 380 A N 4.782 127.451 122.820 -0.252 0.000 2.388 380 A HA 0.478 4.798 4.320 -0.001 0.000 0.257 380 A C 0.978 178.448 177.584 -0.190 0.000 1.095 380 A CA -0.164 51.696 52.037 -0.297 0.000 0.791 380 A CB 0.173 18.871 19.000 -0.503 0.000 1.029 380 A HN 0.845 nan 8.150 nan 0.000 0.489 381 T N -2.030 112.438 114.554 -0.145 0.000 3.044 381 T HA 0.221 4.571 4.350 -0.001 0.000 0.260 381 T C 0.110 174.944 174.700 0.224 0.000 1.019 381 T CA 0.438 62.585 62.100 0.077 0.000 0.921 381 T CB -0.638 68.250 68.868 0.034 0.000 1.053 381 T HN 0.821 nan 8.240 nan 0.000 0.533 382 Y N 2.440 122.718 120.300 -0.036 0.000 3.721 382 Y HA -0.277 4.272 4.550 -0.001 0.000 0.218 382 Y C 0.584 176.485 175.900 0.001 0.000 1.188 382 Y CA 0.380 58.473 58.100 -0.011 0.000 1.607 382 Y CB -3.072 35.383 38.460 -0.008 0.000 1.496 382 Y HN 0.371 nan 8.280 nan 0.000 0.626 383 N N -0.500 118.260 118.700 0.100 0.000 2.708 383 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 383 N C -0.690 174.888 175.510 0.113 0.000 1.097 383 N CA 1.557 54.658 53.050 0.086 0.000 0.710 383 N CB -0.566 37.963 38.487 0.070 0.000 1.032 383 N HN 0.670 nan 8.380 nan 0.000 0.551 384 D N -0.507 119.972 120.400 0.132 0.000 2.462 384 D HA 0.160 4.800 4.640 -0.001 0.000 0.245 384 D C 1.434 177.807 176.300 0.122 0.000 1.122 384 D CA -0.572 53.513 54.000 0.142 0.000 0.864 384 D CB 0.342 41.178 40.800 0.060 0.000 1.098 384 D HN 0.429 nan 8.370 nan 0.000 0.541 385 H N 2.599 121.643 119.070 -0.043 0.000 2.362 385 H HA -0.141 4.415 4.556 -0.001 0.000 0.294 385 H C 1.270 176.489 175.328 -0.181 0.000 1.113 385 H CA 1.164 57.157 56.048 -0.091 0.000 1.253 385 H CB 0.170 29.892 29.762 -0.066 0.000 1.363 385 H HN 0.209 nan 8.280 nan 0.000 0.494 386 R N -0.130 120.015 120.500 -0.592 0.000 2.189 386 R HA -0.006 4.333 4.340 -0.001 0.000 0.218 386 R C 2.091 178.227 176.300 -0.274 0.000 1.074 386 R CA 0.995 56.792 56.100 -0.505 0.000 0.991 386 R CB 0.005 29.986 30.300 -0.532 0.000 0.883 386 R HN 0.404 nan 8.270 nan 0.000 0.457 387 M N 0.216 119.730 119.600 -0.143 0.000 2.132 387 M HA -0.045 4.435 4.480 -0.001 0.000 0.263 387 M C 2.407 178.760 176.300 0.088 0.000 1.065 387 M CA 1.369 56.692 55.300 0.038 0.000 1.122 387 M CB -0.843 31.793 32.600 0.059 0.000 1.365 387 M HN 0.134 nan 8.290 nan 0.000 0.411 388 A N 0.107 122.915 122.820 -0.020 0.000 1.877 388 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 388 A C 2.220 179.704 177.584 -0.168 0.000 1.186 388 A CA 1.531 53.580 52.037 0.020 0.000 0.620 388 A CB -0.520 18.522 19.000 0.070 0.000 0.822 388 A HN 0.476 nan 8.150 nan 0.000 0.443 389 M N -1.231 118.000 119.600 -0.615 0.000 2.200 389 M HA -0.136 4.343 4.480 -0.001 0.000 0.265 389 M C 2.373 178.231 176.300 -0.736 0.000 1.066 389 M CA 1.090 55.624 55.300 -1.277 0.000 1.127 389 M CB -0.622 30.580 32.600 -2.331 0.000 1.379 389 M HN 0.535 nan 8.290 nan 0.000 0.420 390 C N -0.104 118.973 119.300 -0.371 0.000 2.429 390 C HA -0.138 4.322 4.460 -0.001 0.000 0.277 390 C C 2.446 177.302 174.990 -0.222 0.000 1.262 390 C CA 0.760 59.683 59.018 -0.159 0.000 1.733 390 C CB -1.061 26.586 27.740 -0.155 0.000 2.010 390 C HN 0.440 nan 8.230 nan 0.000 0.483 391 F N 1.944 121.863 119.950 -0.051 0.000 2.661 391 F HA -0.073 4.454 4.527 -0.001 0.000 0.298 391 F C 2.600 178.440 175.800 0.067 0.000 1.137 391 F CA 1.190 59.198 58.000 0.013 0.000 1.454 391 F CB -0.398 38.596 39.000 -0.010 0.000 1.103 391 F HN 0.279 nan 8.300 nan 0.000 0.577 392 S N 0.287 116.093 115.700 0.177 0.000 2.419 392 S HA -0.185 4.285 4.470 -0.001 0.000 0.233 392 S C 1.867 176.577 174.600 0.184 0.000 1.016 392 S CA 0.959 59.312 58.200 0.256 0.000 0.974 392 S CB -0.888 62.529 63.200 0.363 0.000 0.786 392 S HN 0.477 nan 8.310 nan 0.000 0.492 393 L N 1.099 122.392 121.223 0.117 0.000 2.362 393 L HA 0.008 4.347 4.340 -0.001 0.000 0.219 393 L C 2.404 179.414 176.870 0.234 0.000 1.134 393 L CA 0.405 55.317 54.840 0.121 0.000 0.807 393 L CB -0.710 41.407 42.059 0.096 0.000 0.927 393 L HN 0.248 nan 8.230 nan 0.000 0.447 394 V N 0.535 120.589 119.914 0.234 0.000 2.594 394 V HA -0.266 3.853 4.120 -0.001 0.000 0.253 394 V C 2.632 178.903 176.094 0.296 0.000 1.069 394 V CA 1.684 64.158 62.300 0.290 0.000 1.082 394 V CB -0.717 31.218 31.823 0.187 0.000 0.680 394 V HN 0.523 nan 8.190 nan 0.000 0.469 395 A N -0.515 122.431 122.820 0.210 0.000 2.248 395 A HA 0.046 4.366 4.320 -0.001 0.000 0.210 395 A C 1.627 179.291 177.584 0.135 0.000 1.174 395 A CA 0.707 52.843 52.037 0.166 0.000 0.750 395 A CB -0.501 18.583 19.000 0.140 0.000 0.780 395 A HN 0.559 nan 8.150 nan 0.000 0.478 396 L N 1.126 122.416 121.223 0.112 0.000 2.862 396 L HA 0.130 4.470 4.340 -0.001 0.000 0.240 396 L C 0.805 177.713 176.870 0.065 0.000 1.283 396 L CA -0.028 54.786 54.840 -0.042 0.000 1.117 396 L CB -0.696 41.168 42.059 -0.326 0.000 1.444 396 L HN 0.522 nan 8.230 nan 0.000 0.456 397 S N -3.611 112.225 115.700 0.227 0.000 2.911 397 S HA 0.362 4.832 4.470 -0.001 0.000 0.319 397 S C 0.255 174.954 174.600 0.165 0.000 1.154 397 S CA -0.796 57.580 58.200 0.293 0.000 0.857 397 S CB 1.372 64.786 63.200 0.357 0.000 1.279 397 S HN 0.038 nan 8.310 nan 0.000 0.593 398 D N 0.895 121.379 120.400 0.140 0.000 2.340 398 D HA 0.195 4.835 4.640 -0.001 0.000 0.220 398 D C 0.254 176.615 176.300 0.102 0.000 1.039 398 D CA 0.703 54.763 54.000 0.100 0.000 0.866 398 D CB 0.376 41.224 40.800 0.079 0.000 0.913 398 D HN 0.492 nan 8.370 nan 0.000 0.523 399 T N 1.255 115.886 114.554 0.128 0.000 2.856 399 T HA 0.403 4.752 4.350 -0.001 0.000 0.283 399 T C -2.707 172.098 174.700 0.174 0.000 1.008 399 T CA -2.261 59.927 62.100 0.147 0.000 0.997 399 T CB 2.252 71.216 68.868 0.159 0.000 0.992 399 T HN -0.222 nan 8.240 nan 0.000 0.454 400 P HA 0.457 nan 4.420 nan 0.000 0.277 400 P C -1.172 176.304 177.300 0.294 0.000 1.271 400 P CA -0.513 62.724 63.100 0.228 0.000 0.795 400 P CB 1.006 32.834 31.700 0.214 0.000 1.101 401 V N -0.566 119.474 119.914 0.209 0.000 2.888 401 V HA 0.429 4.549 4.120 -0.001 0.000 0.309 401 V C -1.019 175.111 176.094 0.060 0.000 1.114 401 V CA -0.343 61.979 62.300 0.036 0.000 0.940 401 V CB 2.384 34.236 31.823 0.047 0.000 1.021 401 V HN 0.542 nan 8.190 nan 0.000 0.426 402 T N 7.463 121.968 114.554 -0.081 0.000 2.771 402 T HA 0.596 4.945 4.350 -0.001 0.000 0.281 402 T C -0.564 174.093 174.700 -0.072 0.000 0.982 402 T CA -0.244 61.862 62.100 0.010 0.000 0.978 402 T CB 0.816 69.771 68.868 0.146 0.000 0.930 402 T HN 0.453 nan 8.240 nan 0.000 0.447 403 I N 4.533 125.069 120.570 -0.058 0.000 2.330 403 I HA 0.332 4.502 4.170 -0.001 0.000 0.289 403 I C 0.280 176.357 176.117 -0.066 0.000 1.001 403 I CA -0.723 60.547 61.300 -0.050 0.000 1.193 403 I CB 1.036 39.032 38.000 -0.007 0.000 1.345 403 I HN 0.488 nan 8.210 nan 0.000 0.461 404 L N 5.204 126.386 121.223 -0.068 0.000 2.417 404 L HA 0.142 4.482 4.340 -0.001 0.000 0.268 404 L C 0.691 177.538 176.870 -0.039 0.000 1.158 404 L CA -0.097 54.705 54.840 -0.064 0.000 0.819 404 L CB 0.093 42.098 42.059 -0.089 0.000 1.112 404 L HN 0.625 nan 8.230 nan 0.000 0.458 405 D N 1.773 122.154 120.400 -0.031 0.000 2.735 405 D HA -0.135 4.505 4.640 -0.001 0.000 0.235 405 D C -1.353 174.967 176.300 0.033 0.000 1.175 405 D CA 0.303 54.300 54.000 -0.004 0.000 0.683 405 D CB 0.040 40.837 40.800 -0.005 0.000 1.008 405 D HN 0.366 nan 8.370 nan 0.000 0.416 406 P HA -0.199 nan 4.420 nan 0.000 0.221 406 P C 1.068 178.492 177.300 0.208 0.000 1.145 406 P CA 0.764 63.936 63.100 0.119 0.000 0.795 406 P CB 0.180 31.809 31.700 -0.119 0.000 0.775 407 K N 0.157 120.628 120.400 0.117 0.000 2.515 407 K HA -0.054 4.265 4.320 -0.001 0.000 0.196 407 K C 2.059 178.723 176.600 0.107 0.000 1.038 407 K CA 0.893 57.251 56.287 0.118 0.000 0.967 407 K CB -1.433 31.112 32.500 0.075 0.000 0.780 407 K HN 0.394 nan 8.250 nan 0.000 0.483 408 C N 0.299 119.661 119.300 0.103 0.000 2.437 408 C HA -0.022 4.438 4.460 -0.001 0.000 0.283 408 C C 2.543 177.596 174.990 0.104 0.000 1.424 408 C CA 0.789 59.862 59.018 0.091 0.000 1.782 408 C CB -1.683 26.109 27.740 0.086 0.000 1.833 408 C HN 0.494 nan 8.230 nan 0.000 0.532 409 T N -0.834 113.787 114.554 0.112 0.000 3.007 409 T HA 0.057 4.406 4.350 -0.001 0.000 0.270 409 T C 1.863 176.630 174.700 0.112 0.000 1.107 409 T CA 1.350 63.498 62.100 0.080 0.000 1.118 409 T CB -0.566 68.280 68.868 -0.036 0.000 0.889 409 T HN 0.778 nan 8.240 nan 0.000 0.506 410 A N 1.588 124.466 122.820 0.097 0.000 2.178 410 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 410 A C 2.326 179.923 177.584 0.022 0.000 1.157 410 A CA 1.571 53.656 52.037 0.081 0.000 0.689 410 A CB -0.760 18.281 19.000 0.067 0.000 0.787 410 A HN 0.618 nan 8.150 nan 0.000 0.465 411 K N -0.460 119.912 120.400 -0.047 0.000 2.063 411 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 411 K C 1.599 178.094 176.600 -0.176 0.000 1.048 411 K CA 2.020 58.194 56.287 -0.188 0.000 0.928 411 K CB -0.060 32.145 32.500 -0.491 0.000 0.713 411 K HN 0.648 nan 8.250 nan 0.000 0.442 412 T N -4.021 110.487 114.554 -0.077 0.000 3.080 412 T HA 0.159 4.509 4.350 -0.001 0.000 0.280 412 T C -0.131 174.676 174.700 0.179 0.000 0.926 412 T CA -0.609 61.516 62.100 0.043 0.000 0.883 412 T CB 0.444 69.388 68.868 0.127 0.000 1.194 412 T HN 0.040 nan 8.240 nan 0.000 0.541 413 F N 1.994 121.975 119.950 0.052 0.000 3.020 413 F HA 0.477 5.003 4.527 -0.001 0.000 0.389 413 F C -2.815 173.041 175.800 0.092 0.000 1.265 413 F CA -2.996 55.059 58.000 0.091 0.000 1.195 413 F CB 1.758 40.830 39.000 0.120 0.000 2.250 413 F HN -0.194 nan 8.300 nan 0.000 0.627 414 P HA -0.125 nan 4.420 nan 0.000 0.216 414 P C 0.601 178.027 177.300 0.210 0.000 1.150 414 P CA 1.589 64.821 63.100 0.220 0.000 0.843 414 P CB 0.361 32.155 31.700 0.157 0.000 0.787 415 D N -2.731 117.845 120.400 0.295 0.000 2.336 415 D HA -0.014 4.626 4.640 -0.001 0.000 0.228 415 D C 1.306 177.564 176.300 -0.069 0.000 1.120 415 D CA -0.187 53.916 54.000 0.172 0.000 0.839 415 D CB -0.818 40.115 40.800 0.221 0.000 0.932 415 D HN 0.172 nan 8.370 nan 0.000 0.509 416 Y N 0.812 120.783 120.300 -0.547 0.000 2.069 416 Y HA -0.336 4.213 4.550 -0.001 0.000 0.278 416 Y C 1.567 177.087 175.900 -0.633 0.000 1.175 416 Y CA 1.758 59.158 58.100 -1.167 0.000 1.134 416 Y CB -0.426 37.240 38.460 -1.323 0.000 0.965 416 Y HN -0.082 nan 8.280 nan 0.000 0.498 417 F N 0.509 120.263 119.950 -0.326 0.000 2.234 417 F HA -0.133 4.393 4.527 -0.001 0.000 0.299 417 F C 2.622 178.275 175.800 -0.246 0.000 1.087 417 F CA 1.724 59.543 58.000 -0.302 0.000 1.340 417 F CB -0.660 38.298 39.000 -0.071 0.000 1.031 417 F HN 0.164 nan 8.300 nan 0.000 0.500 418 E N 0.345 120.531 120.200 -0.024 0.000 2.106 418 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 418 E C 1.960 178.499 176.600 -0.101 0.000 0.984 418 E CA 0.998 57.381 56.400 -0.027 0.000 0.806 418 E CB -0.030 29.674 29.700 0.008 0.000 0.750 418 E HN 0.381 nan 8.360 nan 0.000 0.458 419 Q N 0.361 120.054 119.800 -0.180 0.000 2.079 419 Q HA -0.122 4.218 4.340 -0.001 0.000 0.200 419 Q C 2.366 178.212 176.000 -0.256 0.000 0.974 419 Q CA 0.695 56.364 55.803 -0.223 0.000 0.840 419 Q CB -0.473 28.163 28.738 -0.170 0.000 0.898 419 Q HN 0.268 nan 8.270 nan 0.000 0.430 420 L N 0.820 121.881 121.223 -0.271 0.000 2.046 420 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 420 L C 2.123 178.956 176.870 -0.062 0.000 1.077 420 L CA 2.056 56.829 54.840 -0.111 0.000 0.747 420 L CB -0.797 41.060 42.059 -0.337 0.000 0.896 420 L HN 0.113 nan 8.230 nan 0.000 0.432 421 A N -0.365 122.415 122.820 -0.067 0.000 1.933 421 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 421 A C 2.523 180.082 177.584 -0.041 0.000 1.175 421 A CA 1.707 53.729 52.037 -0.026 0.000 0.628 421 A CB -0.685 18.309 19.000 -0.009 0.000 0.814 421 A HN 0.533 nan 8.150 nan 0.000 0.444 422 R N 0.294 120.749 120.500 -0.074 0.000 2.105 422 R HA -0.138 4.202 4.340 -0.001 0.000 0.239 422 R C 1.771 178.027 176.300 -0.074 0.000 1.135 422 R CA 1.997 58.049 56.100 -0.080 0.000 0.967 422 R CB -0.453 29.777 30.300 -0.115 0.000 0.861 422 R HN 0.728 nan 8.270 nan 0.000 0.442 423 I N -2.028 118.495 120.570 -0.077 0.000 3.883 423 I HA 0.226 4.396 4.170 -0.001 0.000 0.326 423 I C -0.258 175.850 176.117 -0.016 0.000 1.283 423 I CA -0.242 61.028 61.300 -0.049 0.000 1.161 423 I CB 0.683 38.657 38.000 -0.043 0.000 1.012 423 I HN -0.157 nan 8.210 nan 0.000 0.421 424 S N 2.733 118.427 115.700 -0.010 0.000 2.499 424 S HA 0.353 4.822 4.470 -0.001 0.000 0.275 424 S C -0.076 174.522 174.600 -0.004 0.000 1.257 424 S CA -0.482 57.719 58.200 0.003 0.000 1.050 424 S CB 0.600 63.807 63.200 0.012 0.000 0.937 424 S HN 0.310 nan 8.310 nan 0.000 0.490 425 Q N 1.256 121.055 119.800 -0.002 0.000 2.345 425 Q HA 0.560 4.900 4.340 -0.001 0.000 0.268 425 Q C 0.522 176.522 176.000 0.000 0.000 1.054 425 Q CA -0.711 55.089 55.803 -0.004 0.000 0.835 425 Q CB 1.738 30.471 28.738 -0.008 0.000 1.339 425 Q HN 0.645 nan 8.270 nan 0.000 0.447 426 A N 0.470 123.290 122.820 0.000 0.000 2.030 426 A HA 0.436 4.756 4.320 -0.001 0.000 0.215 426 A C 0.725 178.311 177.584 0.003 0.000 1.164 426 A CA 1.294 53.333 52.037 0.004 0.000 0.697 426 A CB 0.184 19.186 19.000 0.003 0.000 0.827 426 A HN 0.659 nan 8.150 nan 0.000 0.457 427 A N 0.000 122.820 122.820 -0.000 0.000 2.254 427 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 427 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 427 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 427 A HN 0.000 nan 8.150 nan 0.000 0.486