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 2aa9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESLTLQPIA RVDGTINLPG SKSVSNRALL LAALAHGKTV LTNLLDSDDV DATA SEQUENCE RHMLNALTAL GVSYTLSADR TRCEIIGNGG PLHAEGALEL FLGNAGTAMR 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 E N 1.609 121.797 120.200 -0.020 0.000 2.392 2 E HA 0.709 5.058 4.350 -0.001 0.000 0.259 2 E C -0.421 176.159 176.600 -0.033 0.000 1.108 2 E CA 0.042 56.428 56.400 -0.024 0.000 0.916 2 E CB 0.993 30.681 29.700 -0.019 0.000 0.989 2 E HN 0.719 nan 8.360 nan 0.000 0.432 3 S N 1.564 117.238 115.700 -0.043 0.000 2.570 3 S HA 0.597 5.067 4.470 -0.001 0.000 0.270 3 S C -1.315 173.232 174.600 -0.088 0.000 1.149 3 S CA -1.062 57.104 58.200 -0.057 0.000 0.837 3 S CB 1.135 64.316 63.200 -0.031 0.000 1.124 3 S HN 0.443 nan 8.310 nan 0.000 0.465 4 L N 1.246 122.390 121.223 -0.133 0.000 2.410 4 L HA 0.746 5.086 4.340 -0.001 0.000 0.270 4 L C -1.334 175.460 176.870 -0.127 0.000 0.983 4 L CA -0.221 54.505 54.840 -0.190 0.000 0.822 4 L CB 2.207 44.014 42.059 -0.420 0.000 1.285 4 L HN 0.901 nan 8.230 nan 0.000 0.409 5 T N 5.722 120.237 114.554 -0.066 0.000 2.771 5 T HA 0.497 4.846 4.350 -0.001 0.000 0.281 5 T C -0.263 174.438 174.700 0.002 0.000 0.982 5 T CA -0.291 61.817 62.100 0.014 0.000 0.978 5 T CB 1.054 69.960 68.868 0.063 0.000 0.930 5 T HN 0.392 nan 8.240 nan 0.000 0.447 6 L N 3.878 125.125 121.223 0.041 0.000 2.264 6 L HA 0.387 4.727 4.340 -0.001 0.000 0.289 6 L C 0.745 177.667 176.870 0.085 0.000 1.044 6 L CA -0.759 54.117 54.840 0.059 0.000 0.807 6 L CB 1.077 43.197 42.059 0.102 0.000 1.192 6 L HN 0.507 nan 8.230 nan 0.000 0.425 7 Q N 3.699 123.538 119.800 0.065 0.000 2.312 7 Q HA 0.294 4.633 4.340 -0.001 0.000 0.236 7 Q C -2.196 173.849 176.000 0.075 0.000 0.965 7 Q CA -1.894 53.949 55.803 0.067 0.000 0.894 7 Q CB 0.468 29.232 28.738 0.043 0.000 1.225 7 Q HN 0.340 nan 8.270 nan 0.000 0.478 8 P HA -0.048 nan 4.420 nan 0.000 0.264 8 P C -0.935 176.400 177.300 0.057 0.000 1.183 8 P CA 0.802 63.949 63.100 0.077 0.000 0.763 8 P CB 0.327 32.072 31.700 0.074 0.000 0.807 9 I N 2.276 122.878 120.570 0.054 0.000 2.330 9 I HA 0.245 4.415 4.170 -0.001 0.000 0.289 9 I C 1.266 177.396 176.117 0.021 0.000 1.001 9 I CA -0.403 60.917 61.300 0.034 0.000 1.193 9 I CB 1.638 39.657 38.000 0.032 0.000 1.345 9 I HN 0.366 nan 8.210 nan 0.000 0.461 10 A N 6.562 129.391 122.820 0.016 0.000 1.968 10 A HA 0.041 4.361 4.320 -0.001 0.000 0.217 10 A C 1.133 178.717 177.584 -0.001 0.000 1.169 10 A CA 1.129 53.173 52.037 0.011 0.000 0.638 10 A CB 0.098 19.105 19.000 0.011 0.000 0.812 10 A HN 0.770 nan 8.150 nan 0.000 0.446 11 R N -1.540 118.957 120.500 -0.005 0.000 2.664 11 R HA 0.453 4.793 4.340 -0.001 0.000 0.266 11 R C -1.993 174.300 176.300 -0.012 0.000 1.046 11 R CA -0.170 55.923 56.100 -0.013 0.000 0.885 11 R CB 1.525 31.819 30.300 -0.010 0.000 1.254 11 R HN 0.332 nan 8.270 nan 0.000 0.465 12 V N -0.157 119.748 119.914 -0.014 0.000 2.680 12 V HA 0.774 4.893 4.120 -0.001 0.000 0.309 12 V C -0.950 175.136 176.094 -0.013 0.000 1.052 12 V CA -0.498 61.797 62.300 -0.007 0.000 0.908 12 V CB 1.888 33.718 31.823 0.011 0.000 1.001 12 V HN 0.854 nan 8.190 nan 0.000 0.431 13 D N 1.124 121.512 120.400 -0.020 0.000 2.787 13 D HA 0.598 5.237 4.640 -0.001 0.000 0.215 13 D C -0.341 175.933 176.300 -0.044 0.000 1.246 13 D CA 0.760 54.742 54.000 -0.029 0.000 0.798 13 D CB 2.178 42.961 40.800 -0.028 0.000 1.649 13 D HN 1.440 nan 8.370 nan 0.000 0.507 14 G N 0.952 109.720 108.800 -0.054 0.000 2.350 14 G HA2 0.262 4.221 3.960 -0.001 0.000 0.282 14 G HA3 0.262 4.221 3.960 -0.001 0.000 0.282 14 G C -1.479 173.368 174.900 -0.087 0.000 1.314 14 G CA -0.468 44.588 45.100 -0.073 0.000 0.915 14 G HN 0.446 nan 8.290 nan 0.000 0.499 15 T N 0.819 115.312 114.554 -0.103 0.000 2.861 15 T HA 0.650 5.000 4.350 -0.001 0.000 0.287 15 T C -0.590 174.027 174.700 -0.138 0.000 1.003 15 T CA -0.437 61.599 62.100 -0.108 0.000 0.977 15 T CB 1.412 70.222 68.868 -0.096 0.000 0.996 15 T HN 0.528 nan 8.240 nan 0.000 0.448 16 I N 3.556 124.035 120.570 -0.151 0.000 2.436 16 I HA 0.347 4.517 4.170 -0.001 0.000 0.289 16 I C -0.386 175.676 176.117 -0.092 0.000 1.010 16 I CA -0.968 60.212 61.300 -0.200 0.000 1.098 16 I CB 1.824 39.571 38.000 -0.423 0.000 1.266 16 I HN 0.549 nan 8.210 nan 0.000 0.434 17 N N 7.330 125.989 118.700 -0.067 0.000 2.420 17 N HA 0.348 5.087 4.740 -0.001 0.000 0.249 17 N C -0.175 175.324 175.510 -0.019 0.000 1.033 17 N CA -0.395 52.637 53.050 -0.029 0.000 0.944 17 N CB 1.493 39.965 38.487 -0.025 0.000 1.113 17 N HN 0.454 nan 8.380 nan 0.000 0.502 18 L N 3.566 124.785 121.223 -0.006 0.000 2.483 18 L HA 0.178 4.517 4.340 -0.001 0.000 0.276 18 L C -1.428 175.394 176.870 -0.080 0.000 1.213 18 L CA -1.192 53.635 54.840 -0.022 0.000 0.843 18 L CB -0.069 41.989 42.059 -0.001 0.000 1.107 18 L HN 0.253 nan 8.230 nan 0.000 0.487 19 P HA 0.109 nan 4.420 nan 0.000 0.274 19 P C -0.166 177.046 177.300 -0.146 0.000 1.246 19 P CA -0.417 62.563 63.100 -0.199 0.000 0.795 19 P CB 0.540 31.990 31.700 -0.416 0.000 1.006 20 G N 0.346 109.091 108.800 -0.092 0.000 2.594 20 G HA2 0.182 4.141 3.960 -0.001 0.000 0.243 20 G HA3 0.182 4.141 3.960 -0.001 0.000 0.243 20 G C 0.007 174.875 174.900 -0.053 0.000 1.229 20 G CA -0.281 44.786 45.100 -0.055 0.000 0.843 20 G HN 0.538 nan 8.290 nan 0.000 0.578 21 S N -0.004 115.686 115.700 -0.018 0.000 2.516 21 S HA 0.059 4.529 4.470 -0.001 0.000 0.282 21 S C 1.605 176.215 174.600 0.017 0.000 1.286 21 S CA -0.351 57.852 58.200 0.005 0.000 1.066 21 S CB 0.865 64.084 63.200 0.033 0.000 0.884 21 S HN 0.674 nan 8.310 nan 0.000 0.491 22 K N 3.753 124.164 120.400 0.018 0.000 2.026 22 K HA -0.082 4.238 4.320 -0.001 0.000 0.208 22 K C 1.913 178.533 176.600 0.033 0.000 1.048 22 K CA 1.875 58.173 56.287 0.019 0.000 0.929 22 K CB -0.700 31.814 32.500 0.023 0.000 0.713 22 K HN 0.675 nan 8.250 nan 0.000 0.439 23 S N 0.722 116.463 115.700 0.068 0.000 2.359 23 S HA -0.114 4.356 4.470 -0.001 0.000 0.224 23 S C 2.057 176.701 174.600 0.073 0.000 1.035 23 S CA 1.458 59.713 58.200 0.092 0.000 1.018 23 S CB -0.199 63.120 63.200 0.198 0.000 0.876 23 S HN 0.148 nan 8.310 nan 0.000 0.448 24 V N 1.353 121.316 119.914 0.082 0.000 2.379 24 V HA -0.111 4.008 4.120 -0.001 0.000 0.245 24 V C 2.425 178.566 176.094 0.079 0.000 1.044 24 V CA 1.662 64.022 62.300 0.100 0.000 1.036 24 V CB -0.912 30.995 31.823 0.139 0.000 0.664 24 V HN 0.400 nan 8.190 nan 0.000 0.453 25 S N 0.782 116.516 115.700 0.056 0.000 2.353 25 S HA -0.224 4.246 4.470 -0.001 0.000 0.222 25 S C 1.913 176.502 174.600 -0.018 0.000 1.035 25 S CA 1.888 60.105 58.200 0.028 0.000 1.025 25 S CB -0.463 62.741 63.200 0.007 0.000 0.902 25 S HN 0.586 nan 8.310 nan 0.000 0.440 26 N N 0.728 119.410 118.700 -0.029 0.000 2.270 26 N HA 0.060 4.800 4.740 -0.001 0.000 0.181 26 N C 1.762 177.213 175.510 -0.099 0.000 1.016 26 N CA 0.670 53.683 53.050 -0.062 0.000 0.870 26 N CB -0.183 38.275 38.487 -0.049 0.000 0.979 26 N HN 0.332 nan 8.380 nan 0.000 0.431 27 R N 0.383 120.831 120.500 -0.087 0.000 2.075 27 R HA 0.073 4.412 4.340 -0.001 0.000 0.232 27 R C 2.118 178.263 176.300 -0.259 0.000 1.126 27 R CA 1.298 57.308 56.100 -0.150 0.000 0.963 27 R CB -0.272 29.973 30.300 -0.092 0.000 0.858 27 R HN 0.147 nan 8.270 nan 0.000 0.435 28 A N 0.971 123.687 122.820 -0.173 0.000 1.933 28 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 28 A C 2.129 179.550 177.584 -0.272 0.000 1.175 28 A CA 1.112 53.018 52.037 -0.218 0.000 0.628 28 A CB -0.471 18.549 19.000 0.032 0.000 0.814 28 A HN 0.180 nan 8.150 nan 0.000 0.444 29 L N -1.164 119.951 121.223 -0.181 0.000 2.056 29 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 29 L C 2.537 179.266 176.870 -0.237 0.000 1.078 29 L CA 1.086 55.818 54.840 -0.180 0.000 0.749 29 L CB -0.439 41.525 42.059 -0.158 0.000 0.901 29 L HN 0.463 nan 8.230 nan 0.000 0.433 30 L N -0.222 120.843 121.223 -0.264 0.000 2.056 30 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 30 L C 2.265 178.888 176.870 -0.412 0.000 1.078 30 L CA 1.726 56.402 54.840 -0.274 0.000 0.749 30 L CB -0.452 41.462 42.059 -0.241 0.000 0.901 30 L HN 0.104 nan 8.230 nan 0.000 0.433 31 L N -0.669 120.149 121.223 -0.675 0.000 2.056 31 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 31 L C 2.668 179.025 176.870 -0.855 0.000 1.078 31 L CA 1.108 55.304 54.840 -1.073 0.000 0.749 31 L CB -0.992 40.002 42.059 -1.775 0.000 0.901 31 L HN 0.360 nan 8.230 nan 0.000 0.433 32 A N 0.168 122.587 122.820 -0.669 0.000 1.933 32 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 32 A C 2.520 180.064 177.584 -0.067 0.000 1.175 32 A CA 1.764 53.735 52.037 -0.111 0.000 0.628 32 A CB -0.620 18.400 19.000 0.034 0.000 0.814 32 A HN 0.408 nan 8.150 nan 0.000 0.444 33 A N -0.551 122.191 122.820 -0.130 0.000 1.930 33 A HA 0.068 4.388 4.320 -0.001 0.000 0.217 33 A C 2.077 179.618 177.584 -0.071 0.000 1.175 33 A CA 1.348 53.343 52.037 -0.071 0.000 0.627 33 A CB -0.447 18.507 19.000 -0.076 0.000 0.815 33 A HN 0.464 nan 8.150 nan 0.000 0.443 34 L N -0.814 120.344 121.223 -0.108 0.000 2.341 34 L HA 0.119 4.459 4.340 -0.001 0.000 0.214 34 L C 1.682 178.572 176.870 0.033 0.000 1.115 34 L CA 0.139 54.957 54.840 -0.037 0.000 0.820 34 L CB -0.476 41.580 42.059 -0.006 0.000 0.944 34 L HN 0.396 nan 8.230 nan 0.000 0.452 35 A N -0.859 121.997 122.820 0.059 0.000 2.327 35 A HA 0.247 4.566 4.320 -0.001 0.000 0.255 35 A C -0.689 176.935 177.584 0.067 0.000 1.099 35 A CA -0.197 51.958 52.037 0.196 0.000 0.801 35 A CB -0.058 19.140 19.000 0.329 0.000 1.062 35 A HN 0.240 nan 8.150 nan 0.000 0.496 36 H N -0.755 118.400 119.070 0.142 0.000 2.502 36 H HA 0.552 5.108 4.556 -0.001 0.000 0.327 36 H C 0.833 176.218 175.328 0.094 0.000 1.099 36 H CA 0.968 57.076 56.048 0.099 0.000 1.323 36 H CB 1.044 30.853 29.762 0.080 0.000 1.450 36 H HN 1.375 nan 8.280 nan 0.000 0.502 37 G N 1.606 110.500 108.800 0.157 0.000 2.592 37 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.684 37 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.684 37 G C -0.955 174.003 174.900 0.098 0.000 1.291 37 G CA -0.845 44.327 45.100 0.119 0.000 0.891 37 G HN 0.716 nan 8.290 nan 0.000 0.544 38 K N 0.029 120.478 120.400 0.082 0.000 2.211 38 K HA 0.649 4.968 4.320 -0.001 0.000 0.275 38 K C -0.327 176.323 176.600 0.083 0.000 1.024 38 K CA -0.292 56.042 56.287 0.080 0.000 0.887 38 K CB 0.811 33.350 32.500 0.065 0.000 1.084 38 K HN 0.533 nan 8.250 nan 0.000 0.463 39 T N 3.027 117.643 114.554 0.102 0.000 2.797 39 T HA 0.295 4.645 4.350 -0.001 0.000 0.279 39 T C -0.918 173.843 174.700 0.102 0.000 0.991 39 T CA -0.618 61.547 62.100 0.108 0.000 0.979 39 T CB 1.399 70.378 68.868 0.184 0.000 0.943 39 T HN 0.291 nan 8.240 nan 0.000 0.444 40 V N 5.348 125.317 119.914 0.092 0.000 2.334 40 V HA 0.409 4.528 4.120 -0.001 0.000 0.281 40 V C -0.216 175.945 176.094 0.112 0.000 1.016 40 V CA -0.721 61.631 62.300 0.087 0.000 0.832 40 V CB 0.933 32.794 31.823 0.064 0.000 0.999 40 V HN 0.715 nan 8.190 nan 0.000 0.439 41 L N 5.461 126.752 121.223 0.114 0.000 2.295 41 L HA 0.685 5.024 4.340 -0.001 0.000 0.285 41 L C 0.502 177.420 176.870 0.080 0.000 1.035 41 L CA -0.201 54.724 54.840 0.142 0.000 0.806 41 L CB 1.963 44.110 42.059 0.147 0.000 1.214 41 L HN 0.752 nan 8.230 nan 0.000 0.426 42 T N -1.356 113.230 114.554 0.053 0.000 2.932 42 T HA 0.298 4.648 4.350 -0.001 0.000 0.289 42 T C 0.411 175.109 174.700 -0.003 0.000 1.039 42 T CA -0.743 61.367 62.100 0.015 0.000 1.024 42 T CB 1.738 70.604 68.868 -0.004 0.000 1.090 42 T HN 0.774 nan 8.240 nan 0.000 0.496 43 N N -0.451 118.244 118.700 -0.007 0.000 2.741 43 N HA -0.163 4.576 4.740 -0.001 0.000 0.250 43 N C -0.385 175.122 175.510 -0.006 0.000 1.115 43 N CA -0.009 53.032 53.050 -0.015 0.000 0.724 43 N CB -0.829 37.638 38.487 -0.034 0.000 1.090 43 N HN 0.704 nan 8.380 nan 0.000 0.558 44 L N 1.575 122.802 121.223 0.007 0.000 2.485 44 L HA 0.237 4.577 4.340 -0.001 0.000 0.275 44 L C 0.282 177.147 176.870 -0.009 0.000 1.207 44 L CA 0.093 54.938 54.840 0.008 0.000 0.855 44 L CB 0.519 42.580 42.059 0.004 0.000 1.114 44 L HN 0.212 nan 8.230 nan 0.000 0.485 45 L N 4.272 125.486 121.223 -0.015 0.000 2.380 45 L HA 0.284 4.623 4.340 -0.001 0.000 0.273 45 L C -0.643 176.214 176.870 -0.020 0.000 1.138 45 L CA 0.238 55.063 54.840 -0.025 0.000 0.832 45 L CB 0.629 42.669 42.059 -0.031 0.000 1.124 45 L HN 0.731 nan 8.230 nan 0.000 0.454 46 D N 3.403 123.797 120.400 -0.009 0.000 2.427 46 D HA 0.560 5.199 4.640 -0.001 0.000 0.226 46 D C -0.945 175.360 176.300 0.007 0.000 1.076 46 D CA 0.136 54.134 54.000 -0.003 0.000 0.849 46 D CB 0.760 41.567 40.800 0.012 0.000 1.052 46 D HN 0.719 nan 8.370 nan 0.000 0.515 47 S N 2.176 117.870 115.700 -0.011 0.000 2.643 47 S HA 0.308 4.778 4.470 -0.001 0.000 0.270 47 S C 0.347 174.917 174.600 -0.050 0.000 1.166 47 S CA -0.799 57.398 58.200 -0.005 0.000 0.815 47 S CB 1.152 64.356 63.200 0.006 0.000 1.139 47 S HN 0.109 nan 8.310 nan 0.000 0.472 48 D N 1.114 121.480 120.400 -0.057 0.000 2.123 48 D HA -0.086 4.554 4.640 -0.001 0.000 0.196 48 D C 1.046 177.278 176.300 -0.113 0.000 0.992 48 D CA 1.700 55.626 54.000 -0.125 0.000 0.833 48 D CB -0.447 40.332 40.800 -0.035 0.000 0.954 48 D HN 0.607 nan 8.370 nan 0.000 0.455 49 D N -0.082 120.310 120.400 -0.014 0.000 2.144 49 D HA -0.085 4.554 4.640 -0.001 0.000 0.199 49 D C 2.220 178.527 176.300 0.011 0.000 0.984 49 D CA 0.340 54.366 54.000 0.043 0.000 0.834 49 D CB -0.095 40.699 40.800 -0.010 0.000 0.955 49 D HN 0.089 nan 8.370 nan 0.000 0.465 50 V N 0.495 120.388 119.914 -0.034 0.000 2.488 50 V HA -0.130 3.990 4.120 -0.001 0.000 0.246 50 V C 2.453 178.508 176.094 -0.064 0.000 1.046 50 V CA 1.185 63.457 62.300 -0.046 0.000 1.053 50 V CB -0.368 31.425 31.823 -0.050 0.000 0.679 50 V HN 0.105 nan 8.190 nan 0.000 0.458 51 R N -0.677 119.761 120.500 -0.103 0.000 2.096 51 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 51 R C 2.378 178.618 176.300 -0.100 0.000 1.127 51 R CA 1.547 57.574 56.100 -0.123 0.000 0.968 51 R CB -0.285 29.905 30.300 -0.182 0.000 0.861 51 R HN 0.557 nan 8.270 nan 0.000 0.440 52 H N -0.019 119.063 119.070 0.019 0.000 2.387 52 H HA -0.131 4.424 4.556 -0.001 0.000 0.299 52 H C 1.939 177.272 175.328 0.008 0.000 1.090 52 H CA 1.829 57.897 56.048 0.033 0.000 1.332 52 H CB -0.208 29.563 29.762 0.016 0.000 1.386 52 H HN 0.245 nan 8.280 nan 0.000 0.516 53 M N 0.738 120.388 119.600 0.084 0.000 2.099 53 M HA -0.078 4.401 4.480 -0.001 0.000 0.262 53 M C 2.124 178.420 176.300 -0.007 0.000 1.067 53 M CA 1.297 56.606 55.300 0.014 0.000 1.124 53 M CB -0.657 31.922 32.600 -0.035 0.000 1.353 53 M HN 0.111 nan 8.290 nan 0.000 0.410 54 L N -0.124 121.073 121.223 -0.044 0.000 2.042 54 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 54 L C 2.056 179.002 176.870 0.128 0.000 1.076 54 L CA 1.829 56.626 54.840 -0.072 0.000 0.749 54 L CB -0.995 40.983 42.059 -0.135 0.000 0.893 54 L HN 0.478 nan 8.230 nan 0.000 0.432 55 N N -0.403 118.370 118.700 0.120 0.000 2.166 55 N HA -0.156 4.584 4.740 -0.001 0.000 0.186 55 N C 1.925 177.513 175.510 0.131 0.000 1.019 55 N CA 0.922 54.059 53.050 0.145 0.000 0.856 55 N CB -0.140 38.436 38.487 0.148 0.000 0.993 55 N HN 0.328 nan 8.380 nan 0.000 0.426 56 A N 1.295 124.181 122.820 0.108 0.000 1.898 56 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 56 A C 2.133 179.760 177.584 0.071 0.000 1.181 56 A CA 0.916 53.000 52.037 0.078 0.000 0.620 56 A CB -0.624 18.404 19.000 0.046 0.000 0.819 56 A HN 0.155 nan 8.150 nan 0.000 0.442 57 L N -0.806 120.468 121.223 0.085 0.000 2.046 57 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 57 L C 2.790 179.750 176.870 0.149 0.000 1.077 57 L CA 1.744 56.647 54.840 0.104 0.000 0.747 57 L CB -1.052 41.071 42.059 0.107 0.000 0.896 57 L HN 0.329 nan 8.230 nan 0.000 0.432 58 T N 0.087 114.764 114.554 0.205 0.000 2.684 58 T HA -0.202 4.148 4.350 -0.001 0.000 0.267 58 T C 2.013 176.748 174.700 0.058 0.000 1.036 58 T CA 1.478 63.643 62.100 0.108 0.000 1.148 58 T CB -0.268 68.654 68.868 0.090 0.000 0.863 58 T HN 0.456 nan 8.240 nan 0.000 0.436 59 A N 0.971 123.831 122.820 0.067 0.000 1.978 59 A HA 0.036 4.356 4.320 -0.001 0.000 0.220 59 A C 2.104 179.712 177.584 0.040 0.000 1.170 59 A CA 1.151 53.218 52.037 0.049 0.000 0.636 59 A CB -0.741 18.294 19.000 0.058 0.000 0.810 59 A HN 0.516 nan 8.150 nan 0.000 0.448 60 L N -1.349 119.899 121.223 0.042 0.000 2.599 60 L HA 0.184 4.524 4.340 -0.001 0.000 0.230 60 L C 1.618 178.507 176.870 0.032 0.000 1.141 60 L CA 0.539 55.398 54.840 0.031 0.000 0.877 60 L CB -0.122 41.947 42.059 0.016 0.000 1.009 60 L HN 0.592 nan 8.230 nan 0.000 0.447 61 G N -0.290 108.528 108.800 0.031 0.000 2.141 61 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.231 61 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.231 61 G C 0.190 175.102 174.900 0.021 0.000 0.984 61 G CA -0.067 45.045 45.100 0.021 0.000 0.660 61 G HN 0.076 nan 8.290 nan 0.000 0.525 62 V N 1.034 120.975 119.914 0.044 0.000 2.614 62 V HA 0.591 4.710 4.120 -0.001 0.000 0.291 62 V C 1.010 177.134 176.094 0.049 0.000 1.049 62 V CA 0.543 62.884 62.300 0.067 0.000 1.038 62 V CB 1.659 33.550 31.823 0.113 0.000 0.980 62 V HN 0.522 nan 8.190 nan 0.000 0.481 63 S N 4.590 120.308 115.700 0.031 0.000 2.480 63 S HA 0.754 5.224 4.470 -0.001 0.000 0.286 63 S C -0.968 173.658 174.600 0.043 0.000 1.180 63 S CA -0.482 57.691 58.200 -0.044 0.000 1.075 63 S CB 0.368 63.551 63.200 -0.029 0.000 0.996 63 S HN 0.738 nan 8.310 nan 0.000 0.487 64 Y N 0.268 120.575 120.300 0.011 0.000 2.656 64 Y HA 0.737 5.286 4.550 -0.001 0.000 0.334 64 Y C -0.691 175.217 175.900 0.015 0.000 1.179 64 Y CA -1.040 57.069 58.100 0.015 0.000 1.050 64 Y CB 0.735 39.203 38.460 0.014 0.000 1.308 64 Y HN 0.576 nan 8.280 nan 0.000 0.456 65 T N 0.326 115.036 114.554 0.261 0.000 2.907 65 T HA 0.833 5.182 4.350 -0.001 0.000 0.292 65 T C -1.363 173.477 174.700 0.233 0.000 1.043 65 T CA -0.796 61.408 62.100 0.173 0.000 1.003 65 T CB 1.813 70.729 68.868 0.081 0.000 1.084 65 T HN 0.846 nan 8.240 nan 0.000 0.483 66 L N 2.191 123.519 121.223 0.175 0.000 2.381 66 L HA 0.626 4.966 4.340 -0.001 0.000 0.268 66 L C 0.781 177.697 176.870 0.078 0.000 0.997 66 L CA -1.090 53.827 54.840 0.128 0.000 0.818 66 L CB 2.540 44.683 42.059 0.138 0.000 1.310 66 L HN 1.049 nan 8.230 nan 0.000 0.416 67 S N 1.094 116.828 115.700 0.057 0.000 2.617 67 S HA 0.313 4.783 4.470 -0.001 0.000 0.259 67 S C 1.229 175.852 174.600 0.037 0.000 1.301 67 S CA 0.030 58.255 58.200 0.042 0.000 0.984 67 S CB 1.275 64.495 63.200 0.033 0.000 0.954 67 S HN 0.727 nan 8.310 nan 0.000 0.572 68 A N 1.081 123.919 122.820 0.030 0.000 1.908 68 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 68 A C 1.671 179.271 177.584 0.026 0.000 1.181 68 A CA 1.908 53.961 52.037 0.026 0.000 0.627 68 A CB -1.244 17.769 19.000 0.021 0.000 0.818 68 A HN 0.984 nan 8.150 nan 0.000 0.445 69 D N -2.219 118.196 120.400 0.025 0.000 2.339 69 D HA 0.042 4.681 4.640 -0.001 0.000 0.217 69 D C 0.700 177.014 176.300 0.024 0.000 1.050 69 D CA 0.062 54.077 54.000 0.024 0.000 0.856 69 D CB -0.486 40.327 40.800 0.021 0.000 0.922 69 D HN 0.465 nan 8.370 nan 0.000 0.518 70 R N -1.307 119.209 120.500 0.027 0.000 3.875 70 R HA -0.167 4.173 4.340 -0.001 0.000 0.321 70 R C 0.667 176.975 176.300 0.014 0.000 1.196 70 R CA 1.317 57.432 56.100 0.025 0.000 0.868 70 R CB -3.031 27.282 30.300 0.023 0.000 1.333 70 R HN 0.522 nan 8.270 nan 0.000 0.522 71 T N -3.243 111.320 114.554 0.015 0.000 3.023 71 T HA 0.141 4.491 4.350 -0.001 0.000 0.253 71 T C 0.627 175.335 174.700 0.014 0.000 1.038 71 T CA -0.181 61.925 62.100 0.009 0.000 0.962 71 T CB 0.396 69.268 68.868 0.006 0.000 1.018 71 T HN 0.299 nan 8.240 nan 0.000 0.521 72 R N 0.011 120.525 120.500 0.023 0.000 2.480 72 R HA 0.655 4.995 4.340 -0.001 0.000 0.306 72 R C -1.845 174.479 176.300 0.041 0.000 0.958 72 R CA -0.695 55.423 56.100 0.031 0.000 0.861 72 R CB 1.491 31.810 30.300 0.031 0.000 1.171 72 R HN 0.300 nan 8.270 nan 0.000 0.445 73 C N 3.754 123.080 119.300 0.044 0.000 2.431 73 C HA 0.425 4.884 4.460 -0.001 0.000 0.321 73 C C -0.773 174.262 174.990 0.074 0.000 1.202 73 C CA -0.485 58.564 59.018 0.051 0.000 1.398 73 C CB 1.460 29.191 27.740 -0.015 0.000 2.047 73 C HN 0.994 nan 8.230 nan 0.000 0.465 74 E N 4.646 124.909 120.200 0.105 0.000 2.102 74 E HA 0.596 4.946 4.350 -0.001 0.000 0.263 74 E C -1.102 175.582 176.600 0.140 0.000 0.894 74 E CA -0.395 56.068 56.400 0.104 0.000 0.746 74 E CB 0.604 30.357 29.700 0.088 0.000 1.129 74 E HN 0.649 nan 8.360 nan 0.000 0.416 75 I N 5.003 125.647 120.570 0.124 0.000 2.359 75 I HA 0.209 4.379 4.170 -0.001 0.000 0.294 75 I C -0.233 175.951 176.117 0.112 0.000 0.987 75 I CA -0.590 60.794 61.300 0.141 0.000 1.225 75 I CB 1.217 39.272 38.000 0.092 0.000 1.366 75 I HN 0.492 nan 8.210 nan 0.000 0.466 76 I N 5.606 126.241 120.570 0.107 0.000 2.291 76 I HA 0.240 4.409 4.170 -0.001 0.000 0.292 76 I C 1.053 177.204 176.117 0.057 0.000 1.064 76 I CA -0.062 61.281 61.300 0.072 0.000 1.269 76 I CB 0.146 38.179 38.000 0.054 0.000 1.418 76 I HN 0.671 nan 8.210 nan 0.000 0.485 77 G N 4.386 113.217 108.800 0.052 0.000 2.432 77 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.239 77 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.239 77 G C 0.785 175.669 174.900 -0.026 0.000 1.291 77 G CA -0.199 44.913 45.100 0.021 0.000 0.863 77 G HN 0.712 nan 8.290 nan 0.000 0.560 78 N N 0.547 119.215 118.700 -0.052 0.000 2.457 78 N HA 0.058 4.797 4.740 -0.001 0.000 0.180 78 N C 1.821 177.232 175.510 -0.164 0.000 1.050 78 N CA 1.380 54.390 53.050 -0.067 0.000 0.906 78 N CB -0.061 38.400 38.487 -0.044 0.000 0.968 78 N HN 1.051 nan 8.380 nan 0.000 0.445 79 G N -1.173 107.420 108.800 -0.345 0.000 2.272 79 G HA2 0.046 4.006 3.960 -0.001 0.000 0.280 79 G HA3 0.046 4.006 3.960 -0.001 0.000 0.280 79 G C 0.339 174.961 174.900 -0.464 0.000 1.067 79 G CA 0.604 45.140 45.100 -0.940 0.000 0.902 79 G HN 0.865 nan 8.290 nan 0.000 0.500 80 G N -1.788 106.906 108.800 -0.177 0.000 2.369 80 G HA2 0.497 4.457 3.960 -0.001 0.000 0.307 80 G HA3 0.497 4.457 3.960 -0.001 0.000 0.307 80 G C -3.011 171.887 174.900 -0.002 0.000 1.327 80 G CA -0.134 44.965 45.100 -0.003 0.000 0.963 80 G HN 0.489 nan 8.290 nan 0.000 0.590 81 P HA 0.265 nan 4.420 nan 0.000 0.264 81 P C 0.253 177.395 177.300 -0.264 0.000 1.179 81 P CA 0.049 63.084 63.100 -0.109 0.000 0.763 81 P CB 0.332 31.990 31.700 -0.071 0.000 0.806 82 L N 4.052 125.082 121.223 -0.322 0.000 2.395 82 L HA 0.344 4.683 4.340 -0.001 0.000 0.269 82 L C 0.795 177.338 176.870 -0.545 0.000 1.133 82 L CA -0.175 54.495 54.840 -0.284 0.000 0.812 82 L CB 0.268 42.236 42.059 -0.151 0.000 1.125 82 L HN 0.474 nan 8.230 nan 0.000 0.452 83 H N 1.196 120.269 119.070 0.006 0.000 2.895 83 H HA 0.812 5.368 4.556 -0.001 0.000 0.373 83 H C -0.973 174.360 175.328 0.008 0.000 1.174 83 H CA -0.718 55.335 56.048 0.008 0.000 1.144 83 H CB 2.291 32.059 29.762 0.009 0.000 1.793 83 H HN 0.714 nan 8.280 nan 0.000 0.551 84 A N 1.899 124.810 122.820 0.151 0.000 2.605 84 A HA 0.569 4.889 4.320 -0.001 0.000 0.294 84 A C -1.136 176.492 177.584 0.073 0.000 1.062 84 A CA -0.743 51.346 52.037 0.086 0.000 0.682 84 A CB 1.964 20.996 19.000 0.053 0.000 1.278 84 A HN 0.608 nan 8.150 nan 0.000 0.410 85 E N -0.642 119.587 120.200 0.049 0.000 2.449 85 E HA 0.726 5.075 4.350 -0.001 0.000 0.254 85 E C 0.619 177.235 176.600 0.027 0.000 0.907 85 E CA -0.046 56.375 56.400 0.036 0.000 0.840 85 E CB 0.899 30.614 29.700 0.025 0.000 1.459 85 E HN 2.135 nan 8.360 nan 0.000 0.407 86 G N 0.073 108.886 108.800 0.021 0.000 2.160 86 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.251 86 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.251 86 G C 0.636 175.548 174.900 0.020 0.000 1.008 86 G CA 0.499 45.610 45.100 0.018 0.000 0.724 86 G HN 1.536 nan 8.290 nan 0.000 0.514 87 A N -2.453 120.379 122.820 0.020 0.000 2.745 87 A HA -0.035 4.284 4.320 -0.001 0.000 0.296 87 A C 0.950 178.548 177.584 0.024 0.000 1.500 87 A CA 1.520 53.569 52.037 0.020 0.000 0.766 87 A CB -1.584 17.427 19.000 0.018 0.000 1.030 87 A HN 2.268 nan 8.150 nan 0.000 0.489 88 L N 0.390 121.628 121.223 0.026 0.000 2.559 88 L HA 0.304 4.643 4.340 -0.001 0.000 0.274 88 L C 0.647 177.538 176.870 0.035 0.000 1.205 88 L CA 1.240 56.099 54.840 0.031 0.000 0.907 88 L CB 0.359 42.437 42.059 0.032 0.000 1.153 88 L HN 0.501 nan 8.230 nan 0.000 0.490 89 E N 5.538 125.765 120.200 0.044 0.000 2.174 89 E HA 0.357 4.706 4.350 -0.001 0.000 0.282 89 E C -1.395 175.250 176.600 0.076 0.000 0.992 89 E CA -0.605 55.830 56.400 0.058 0.000 0.803 89 E CB 0.698 30.442 29.700 0.073 0.000 1.090 89 E HN 0.694 nan 8.360 nan 0.000 0.396 90 L N 5.702 126.964 121.223 0.065 0.000 2.280 90 L HA 0.381 4.721 4.340 -0.001 0.000 0.287 90 L C -0.471 176.449 176.870 0.083 0.000 1.023 90 L CA -0.887 53.999 54.840 0.075 0.000 0.819 90 L CB 0.798 42.876 42.059 0.033 0.000 1.212 90 L HN 0.581 nan 8.230 nan 0.000 0.420 91 F N 4.735 124.680 119.950 -0.008 0.000 2.404 91 F HA 0.348 4.875 4.527 -0.001 0.000 0.358 91 F C 0.431 176.164 175.800 -0.111 0.000 1.120 91 F CA -0.315 57.657 58.000 -0.046 0.000 1.144 91 F CB 0.692 39.679 39.000 -0.021 0.000 1.133 91 F HN 0.356 nan 8.300 nan 0.000 0.495 92 L N 6.712 127.549 121.223 -0.642 0.000 2.818 92 L HA 0.312 4.651 4.340 -0.001 0.000 0.243 92 L C 1.407 177.753 176.870 -0.874 0.000 1.185 92 L CA 0.173 54.691 54.840 -0.537 0.000 0.988 92 L CB -0.745 41.140 42.059 -0.291 0.000 1.292 92 L HN 1.009 nan 8.230 nan 0.000 0.519 93 G N 1.839 109.838 108.800 -1.336 0.000 2.651 93 G HA2 -0.437 3.523 3.960 -0.001 0.000 0.315 93 G HA3 -0.437 3.523 3.960 -0.001 0.000 0.315 93 G C 0.484 175.103 174.900 -0.467 0.000 1.258 93 G CA 0.775 45.342 45.100 -0.888 0.000 1.002 93 G HN 0.455 nan 8.290 nan 0.000 0.551 94 N N 1.303 119.866 118.700 -0.228 0.000 2.416 94 N HA 0.545 5.285 4.740 -0.001 0.000 0.267 94 N C 0.271 175.719 175.510 -0.103 0.000 1.294 94 N CA 0.881 53.849 53.050 -0.137 0.000 0.891 94 N CB 0.169 38.619 38.487 -0.062 0.000 1.238 94 N HN 1.020 nan 8.380 nan 0.000 0.508 95 A N -0.319 122.428 122.820 -0.121 0.000 2.527 95 A HA 0.528 4.848 4.320 -0.001 0.000 0.313 95 A C 1.501 179.040 177.584 -0.074 0.000 1.410 95 A CA -0.163 51.833 52.037 -0.068 0.000 1.060 95 A CB -0.299 18.693 19.000 -0.013 0.000 1.137 95 A HN 0.336 nan 8.150 nan 0.000 0.542 96 G N 1.542 110.302 108.800 -0.066 0.000 2.432 96 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.219 96 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.219 96 G C 1.425 176.288 174.900 -0.062 0.000 1.135 96 G CA 1.584 46.647 45.100 -0.061 0.000 0.767 96 G HN 0.882 nan 8.290 nan 0.000 0.550 97 T N -2.111 112.405 114.554 -0.064 0.000 3.160 97 T HA 0.501 4.851 4.350 -0.001 0.000 0.257 97 T C 2.008 176.675 174.700 -0.055 0.000 1.147 97 T CA 1.256 63.320 62.100 -0.060 0.000 1.064 97 T CB 0.294 69.131 68.868 -0.051 0.000 0.949 97 T HN 0.289 nan 8.240 nan 0.000 0.526 98 A N 0.994 123.783 122.820 -0.051 0.000 1.970 98 A HA 0.464 4.784 4.320 -0.001 0.000 0.204 98 A C 2.075 179.625 177.584 -0.058 0.000 1.325 98 A CA 0.694 52.700 52.037 -0.051 0.000 0.767 98 A CB -0.522 18.458 19.000 -0.034 0.000 0.949 98 A HN 0.402 nan 8.150 nan 0.000 0.481 99 M N 0.099 119.661 119.600 -0.063 0.000 2.065 99 M HA -0.100 4.380 4.480 -0.001 0.000 0.259 99 M C 1.930 178.213 176.300 -0.029 0.000 1.069 99 M CA 1.823 57.089 55.300 -0.057 0.000 1.110 99 M CB -0.412 32.152 32.600 -0.061 0.000 1.328 99 M HN 0.261 nan 8.290 nan 0.000 0.405 100 R N -0.292 120.206 120.500 -0.005 0.000 2.066 100 R HA 0.024 4.364 4.340 -0.001 0.000 0.232 100 R C -0.557 175.736 176.300 -0.011 0.000 1.131 100 R CA 1.739 57.859 56.100 0.034 0.000 0.955 100 R CB -2.270 28.083 30.300 0.089 0.000 0.851 100 R HN 0.330 nan 8.270 nan 0.000 0.432 101 P HA -0.103 nan 4.420 nan 0.000 0.216 101 P C 0.902 178.153 177.300 -0.082 0.000 1.153 101 P CA 1.168 64.228 63.100 -0.068 0.000 0.848 101 P CB 0.059 31.709 31.700 -0.083 0.000 0.787 102 L N -1.326 119.852 121.223 -0.075 0.000 2.141 102 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 102 L C 2.422 179.245 176.870 -0.078 0.000 1.094 102 L CA 1.154 55.947 54.840 -0.078 0.000 0.763 102 L CB -1.045 40.975 42.059 -0.065 0.000 0.908 102 L HN -0.052 nan 8.230 nan 0.000 0.437 103 A N 0.179 122.957 122.820 -0.070 0.000 1.933 103 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 103 A C 2.496 180.019 177.584 -0.101 0.000 1.175 103 A CA 1.894 53.886 52.037 -0.075 0.000 0.628 103 A CB -0.538 18.424 19.000 -0.063 0.000 0.814 103 A HN 0.405 nan 8.150 nan 0.000 0.444 104 A N -0.472 122.277 122.820 -0.118 0.000 1.878 104 A HA 0.346 4.665 4.320 -0.001 0.000 0.213 104 A C 2.504 179.971 177.584 -0.195 0.000 1.192 104 A CA 1.605 53.529 52.037 -0.188 0.000 0.619 104 A CB -1.039 17.838 19.000 -0.206 0.000 0.837 104 A HN 1.011 nan 8.150 nan 0.000 0.446 105 A N -0.022 122.709 122.820 -0.147 0.000 1.940 105 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 105 A C 1.928 179.444 177.584 -0.113 0.000 1.176 105 A CA 1.457 53.417 52.037 -0.128 0.000 0.631 105 A CB -0.658 18.274 19.000 -0.112 0.000 0.814 105 A HN 0.463 nan 8.150 nan 0.000 0.446 106 L N -0.709 120.453 121.223 -0.102 0.000 2.610 106 L HA -0.084 4.255 4.340 -0.001 0.000 0.232 106 L C 1.469 178.311 176.870 -0.046 0.000 1.149 106 L CA -0.125 54.663 54.840 -0.087 0.000 0.872 106 L CB -0.413 41.604 42.059 -0.069 0.000 0.992 106 L HN 0.439 nan 8.230 nan 0.000 0.447 107 C N -0.161 119.112 119.300 -0.044 0.000 2.626 107 C HA 0.162 4.621 4.460 -0.001 0.000 0.266 107 C C 1.323 176.371 174.990 0.097 0.000 1.317 107 C CA -0.635 58.396 59.018 0.022 0.000 1.716 107 C CB -0.957 26.790 27.740 0.012 0.000 1.819 107 C HN 0.246 nan 8.230 nan 0.000 0.578 108 L N 1.396 122.655 121.223 0.060 0.000 2.360 108 L HA 0.487 4.826 4.340 -0.001 0.000 0.276 108 L C 1.211 178.185 176.870 0.175 0.000 1.121 108 L CA 1.032 55.945 54.840 0.121 0.000 0.845 108 L CB -0.071 42.027 42.059 0.065 0.000 1.143 108 L HN 0.550 nan 8.230 nan 0.000 0.452 109 G N 3.198 112.112 108.800 0.190 0.000 2.539 109 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.256 109 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.256 109 G C -0.290 174.710 174.900 0.166 0.000 1.233 109 G CA -0.302 44.920 45.100 0.203 0.000 0.936 109 G HN 0.592 nan 8.290 nan 0.000 0.571 110 S N 1.060 116.839 115.700 0.133 0.000 2.608 110 S HA 0.810 5.279 4.470 -0.001 0.000 0.291 110 S C 0.070 174.763 174.600 0.155 0.000 1.146 110 S CA -0.534 57.713 58.200 0.078 0.000 1.043 110 S CB 1.588 64.786 63.200 -0.004 0.000 1.037 110 S HN 0.833 nan 8.310 nan 0.000 0.520 111 N N 0.710 119.476 118.700 0.110 0.000 3.322 111 N HA 0.318 5.058 4.740 -0.001 0.000 0.233 111 N C -2.406 173.139 175.510 0.059 0.000 1.399 111 N CA -0.456 52.665 53.050 0.118 0.000 0.894 111 N CB 1.902 40.462 38.487 0.121 0.000 1.440 111 N HN 0.593 nan 8.380 nan 0.000 0.503 112 D N 1.398 121.826 120.400 0.048 0.000 2.337 112 D HA 0.494 5.133 4.640 -0.001 0.000 0.238 112 D C -1.257 175.058 176.300 0.025 0.000 1.331 112 D CA 0.007 54.023 54.000 0.028 0.000 0.967 112 D CB 0.077 40.891 40.800 0.023 0.000 1.382 112 D HN 0.458 nan 8.370 nan 0.000 0.549 113 I N 1.584 122.163 120.570 0.016 0.000 2.686 113 I HA 0.443 4.612 4.170 -0.001 0.000 0.295 113 I C -0.495 175.623 176.117 0.002 0.000 1.114 113 I CA -1.153 60.155 61.300 0.012 0.000 1.038 113 I CB 2.691 40.696 38.000 0.008 0.000 1.238 113 I HN -0.053 nan 8.210 nan 0.000 0.420 114 V N 6.160 126.079 119.914 0.008 0.000 2.459 114 V HA 0.470 4.589 4.120 -0.001 0.000 0.295 114 V C -0.251 175.844 176.094 0.003 0.000 1.029 114 V CA -0.555 61.748 62.300 0.006 0.000 0.874 114 V CB 1.875 33.709 31.823 0.019 0.000 0.985 114 V HN 0.416 nan 8.190 nan 0.000 0.438 115 L N 4.477 125.691 121.223 -0.014 0.000 2.296 115 L HA 0.732 5.072 4.340 -0.001 0.000 0.286 115 L C 0.105 176.949 176.870 -0.042 0.000 1.023 115 L CA 0.066 54.886 54.840 -0.033 0.000 0.812 115 L CB 1.828 43.858 42.059 -0.048 0.000 1.223 115 L HN 0.729 nan 8.230 nan 0.000 0.421 116 T N 1.251 115.755 114.554 -0.082 0.000 2.654 116 T HA 0.896 5.246 4.350 -0.001 0.000 0.289 116 T C -0.485 173.995 174.700 -0.366 0.000 1.062 116 T CA 0.109 62.138 62.100 -0.119 0.000 1.041 116 T CB 2.181 71.046 68.868 -0.004 0.000 1.417 116 T HN 0.834 nan 8.240 nan 0.000 0.510 117 G N -0.022 108.503 108.800 -0.459 0.000 2.500 117 G HA2 0.493 4.453 3.960 -0.001 0.000 0.299 117 G HA3 0.493 4.453 3.960 -0.001 0.000 0.299 117 G C -1.463 173.135 174.900 -0.505 0.000 1.242 117 G CA -0.675 43.863 45.100 -0.937 0.000 0.859 117 G HN 0.756 nan 8.290 nan 0.000 0.481 118 E N 0.653 120.646 120.200 -0.345 0.000 2.409 118 E HA 0.204 4.553 4.350 -0.001 0.000 0.257 118 E C -1.492 175.102 176.600 -0.010 0.000 1.150 118 E CA -1.271 55.131 56.400 0.004 0.000 0.942 118 E CB 1.165 30.885 29.700 0.033 0.000 0.979 118 E HN 0.075 nan 8.360 nan 0.000 0.447 119 P HA -0.231 nan 4.420 nan 0.000 0.216 119 P C 1.194 178.483 177.300 -0.017 0.000 1.154 119 P CA 1.416 64.520 63.100 0.006 0.000 0.865 119 P CB 0.168 31.876 31.700 0.013 0.000 0.789 120 R N -0.655 119.838 120.500 -0.012 0.000 2.120 120 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 120 R C 2.053 178.341 176.300 -0.019 0.000 1.123 120 R CA 1.442 57.533 56.100 -0.015 0.000 0.975 120 R CB -1.508 28.794 30.300 0.003 0.000 0.866 120 R HN 0.060 nan 8.270 nan 0.000 0.446 121 M N 0.709 120.287 119.600 -0.038 0.000 2.213 121 M HA -0.060 4.420 4.480 -0.001 0.000 0.263 121 M C 1.028 177.332 176.300 0.007 0.000 1.062 121 M CA 1.773 57.050 55.300 -0.038 0.000 1.105 121 M CB -0.018 32.512 32.600 -0.116 0.000 1.385 121 M HN 0.051 nan 8.290 nan 0.000 0.417 122 K N -0.183 120.211 120.400 -0.010 0.000 2.525 122 K HA -0.037 4.282 4.320 -0.001 0.000 0.192 122 K C 0.700 177.267 176.600 -0.055 0.000 1.029 122 K CA 0.731 57.025 56.287 0.012 0.000 1.029 122 K CB -0.030 32.462 32.500 -0.012 0.000 0.814 122 K HN 0.539 nan 8.250 nan 0.000 0.503 123 E N 0.259 120.418 120.200 -0.068 0.000 2.583 123 E HA 0.089 4.438 4.350 -0.001 0.000 0.213 123 E C -0.359 176.277 176.600 0.060 0.000 0.989 123 E CA -0.145 56.129 56.400 -0.211 0.000 0.991 123 E CB 0.757 30.358 29.700 -0.165 0.000 1.040 123 E HN 0.075 nan 8.360 nan 0.000 0.481 124 R N 2.726 123.359 120.500 0.222 0.000 2.255 124 R HA 0.239 4.579 4.340 -0.001 0.000 0.326 124 R C -2.443 174.061 176.300 0.340 0.000 0.986 124 R CA -2.075 54.168 56.100 0.239 0.000 0.847 124 R CB 0.825 31.193 30.300 0.113 0.000 1.111 124 R HN -0.041 nan 8.270 nan 0.000 0.452 125 P HA -0.073 nan 4.420 nan 0.000 0.265 125 P C -0.175 177.150 177.300 0.041 0.000 1.187 125 P CA 0.554 63.617 63.100 -0.062 0.000 0.766 125 P CB 0.975 32.663 31.700 -0.020 0.000 0.820 126 I N 1.126 121.559 120.570 -0.227 0.000 4.620 126 I HA 0.176 4.346 4.170 -0.001 0.000 0.347 126 I C 1.800 177.651 176.117 -0.444 0.000 1.302 126 I CA 0.093 61.240 61.300 -0.254 0.000 1.277 126 I CB 0.185 38.159 38.000 -0.043 0.000 1.566 126 I HN 0.400 nan 8.210 nan 0.000 0.547 127 G N 0.210 108.748 108.800 -0.438 0.000 2.440 127 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 127 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 127 G C 1.194 175.945 174.900 -0.247 0.000 1.154 127 G CA 1.394 46.331 45.100 -0.273 0.000 0.767 127 G HN 0.550 nan 8.290 nan 0.000 0.552 128 H N -0.926 117.848 119.070 -0.493 0.000 2.423 128 H HA 0.009 4.564 4.556 -0.001 0.000 0.297 128 H C 2.387 177.435 175.328 -0.467 0.000 1.075 128 H CA 0.646 56.452 56.048 -0.403 0.000 1.342 128 H CB 0.137 29.748 29.762 -0.253 0.000 1.395 128 H HN 0.312 nan 8.280 nan 0.000 0.530 129 L N 0.516 121.311 121.223 -0.713 0.000 2.072 129 L HA -0.095 4.245 4.340 -0.001 0.000 0.205 129 L C 2.133 178.889 176.870 -0.190 0.000 1.079 129 L CA 1.090 55.696 54.840 -0.390 0.000 0.752 129 L CB -0.470 41.348 42.059 -0.401 0.000 0.906 129 L HN 0.028 nan 8.230 nan 0.000 0.436 130 V N 0.220 120.021 119.914 -0.189 0.000 2.343 130 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 130 V C 2.300 178.365 176.094 -0.048 0.000 1.051 130 V CA 1.945 64.175 62.300 -0.117 0.000 1.036 130 V CB -0.831 30.916 31.823 -0.126 0.000 0.654 130 V HN 0.455 nan 8.190 nan 0.000 0.451 131 D N 0.476 120.864 120.400 -0.021 0.000 2.123 131 D HA -0.145 4.495 4.640 -0.001 0.000 0.196 131 D C 2.232 178.549 176.300 0.028 0.000 0.992 131 D CA 1.743 55.754 54.000 0.019 0.000 0.833 131 D CB -0.363 40.459 40.800 0.037 0.000 0.954 131 D HN 0.455 nan 8.370 nan 0.000 0.455 132 A N 0.638 123.472 122.820 0.024 0.000 1.873 132 A HA -0.105 4.214 4.320 -0.001 0.000 0.215 132 A C 2.430 180.097 177.584 0.139 0.000 1.186 132 A CA 0.884 52.963 52.037 0.070 0.000 0.616 132 A CB -0.802 18.234 19.000 0.061 0.000 0.823 132 A HN 0.194 nan 8.150 nan 0.000 0.442 133 L N -1.094 120.190 121.223 0.102 0.000 2.046 133 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 133 L C 2.853 179.861 176.870 0.230 0.000 1.077 133 L CA 1.560 56.521 54.840 0.202 0.000 0.747 133 L CB -0.457 41.623 42.059 0.035 0.000 0.896 133 L HN 0.339 nan 8.230 nan 0.000 0.432 134 R N -0.104 120.453 120.500 0.095 0.000 2.096 134 R HA -0.125 4.215 4.340 -0.001 0.000 0.235 134 R C 2.282 178.610 176.300 0.047 0.000 1.127 134 R CA 1.117 57.252 56.100 0.057 0.000 0.968 134 R CB -0.364 29.948 30.300 0.021 0.000 0.861 134 R HN 0.315 nan 8.270 nan 0.000 0.440 135 L N -0.581 120.676 121.223 0.057 0.000 2.191 135 L HA -0.097 4.243 4.340 -0.001 0.000 0.212 135 L C 2.158 179.017 176.870 -0.019 0.000 1.103 135 L CA 1.183 56.039 54.840 0.027 0.000 0.769 135 L CB -0.374 41.710 42.059 0.042 0.000 0.908 135 L HN 0.359 nan 8.230 nan 0.000 0.438 136 G N -1.714 107.079 108.800 -0.011 0.000 2.985 136 G HA2 0.287 4.247 3.960 -0.001 0.000 0.209 136 G HA3 0.287 4.247 3.960 -0.001 0.000 0.209 136 G C 1.165 175.833 174.900 -0.387 0.000 1.165 136 G CA 0.526 45.420 45.100 -0.343 0.000 0.776 136 G HN 0.498 nan 8.290 nan 0.000 0.541 137 G N -1.375 107.355 108.800 -0.118 0.000 2.201 137 G HA2 0.144 4.103 3.960 -0.001 0.000 0.212 137 G HA3 0.144 4.103 3.960 -0.001 0.000 0.212 137 G C 0.574 175.482 174.900 0.013 0.000 0.994 137 G CA 0.092 45.148 45.100 -0.074 0.000 0.644 137 G HN 1.243 nan 8.290 nan 0.000 0.508 138 A N -0.020 122.861 122.820 0.102 0.000 2.445 138 A HA 0.635 4.954 4.320 -0.001 0.000 0.242 138 A C 0.415 178.021 177.584 0.037 0.000 1.075 138 A CA 0.977 53.080 52.037 0.110 0.000 0.777 138 A CB 0.616 19.714 19.000 0.164 0.000 1.013 138 A HN 0.816 nan 8.150 nan 0.000 0.493 139 K N 1.974 122.385 120.400 0.019 0.000 2.293 139 K HA 0.645 4.965 4.320 -0.001 0.000 0.267 139 K C -1.369 175.207 176.600 -0.040 0.000 1.010 139 K CA 0.063 56.343 56.287 -0.011 0.000 0.875 139 K CB 0.096 32.594 32.500 -0.004 0.000 1.106 139 K HN 0.520 nan 8.250 nan 0.000 0.450 140 I N 3.202 123.722 120.570 -0.084 0.000 2.569 140 I HA 0.316 4.485 4.170 -0.001 0.000 0.290 140 I C -0.715 175.272 176.117 -0.216 0.000 1.088 140 I CA -0.718 60.486 61.300 -0.160 0.000 1.047 140 I CB 2.736 40.601 38.000 -0.226 0.000 1.237 140 I HN 0.509 nan 8.210 nan 0.000 0.421 141 T N 4.317 118.748 114.554 -0.205 0.000 2.824 141 T HA 0.464 4.813 4.350 -0.001 0.000 0.282 141 T C -0.883 173.706 174.700 -0.186 0.000 0.993 141 T CA -0.479 61.524 62.100 -0.163 0.000 0.967 141 T CB 0.724 69.562 68.868 -0.051 0.000 0.960 141 T HN 0.120 nan 8.240 nan 0.000 0.441 142 Y N 2.750 123.051 120.300 0.001 0.000 2.393 142 Y HA 0.253 4.802 4.550 -0.001 0.000 0.338 142 Y C 1.305 177.214 175.900 0.016 0.000 1.029 142 Y CA -0.770 57.335 58.100 0.008 0.000 1.239 142 Y CB 0.332 38.799 38.460 0.012 0.000 1.170 142 Y HN 0.568 nan 8.280 nan 0.000 0.515 143 L N 1.597 122.915 121.223 0.158 0.000 2.418 143 L HA 0.050 4.389 4.340 -0.001 0.000 0.218 143 L C 1.062 177.989 176.870 0.095 0.000 1.125 143 L CA 0.925 55.824 54.840 0.099 0.000 0.835 143 L CB 0.120 42.219 42.059 0.066 0.000 0.953 143 L HN 0.708 nan 8.230 nan 0.000 0.454 144 E N -1.178 119.092 120.200 0.117 0.000 4.072 144 E HA 0.113 4.463 4.350 -0.001 0.000 0.247 144 E C -0.335 176.308 176.600 0.072 0.000 1.033 144 E CA -0.645 55.801 56.400 0.077 0.000 1.019 144 E CB 0.327 30.062 29.700 0.058 0.000 2.662 144 E HN -0.109 nan 8.360 nan 0.000 0.514 145 Q N 2.063 121.898 119.800 0.059 0.000 2.314 145 Q HA 0.065 4.404 4.340 -0.001 0.000 0.258 145 Q C -0.995 174.992 176.000 -0.022 0.000 0.954 145 Q CA 0.155 55.981 55.803 0.039 0.000 0.890 145 Q CB 1.043 29.794 28.738 0.022 0.000 1.210 145 Q HN 0.105 nan 8.270 nan 0.000 0.410 146 E N 3.257 123.361 120.200 -0.160 0.000 2.452 146 E HA -0.040 4.309 4.350 -0.001 0.000 0.261 146 E C -0.362 175.821 176.600 -0.695 0.000 0.987 146 E CA 0.824 56.868 56.400 -0.592 0.000 0.926 146 E CB 0.181 29.687 29.700 -0.324 0.000 0.934 146 E HN 0.718 nan 8.360 nan 0.000 0.452 147 N N 1.361 119.146 118.700 -1.525 0.000 2.948 147 N HA -0.226 4.513 4.740 -0.001 0.000 0.239 147 N C -1.307 173.671 175.510 -0.886 0.000 0.954 147 N CA 1.179 53.650 53.050 -0.967 0.000 0.941 147 N CB -1.629 36.405 38.487 -0.755 0.000 1.101 147 N HN 0.419 nan 8.380 nan 0.000 0.579 148 Y N -0.802 119.397 120.300 -0.168 0.000 2.609 148 Y HA 0.576 5.125 4.550 -0.001 0.000 0.342 148 Y C -2.254 173.725 175.900 0.133 0.000 1.058 148 Y CA -1.976 56.133 58.100 0.014 0.000 1.055 148 Y CB 1.425 39.863 38.460 -0.036 0.000 1.292 148 Y HN -0.262 nan 8.280 nan 0.000 0.476 149 P HA 0.134 nan 4.420 nan 0.000 0.272 149 P C -2.624 174.761 177.300 0.141 0.000 1.240 149 P CA -1.186 62.002 63.100 0.146 0.000 0.791 149 P CB 0.080 31.817 31.700 0.062 0.000 0.978 150 P HA 0.197 nan 4.420 nan 0.000 0.277 150 P C -0.994 176.350 177.300 0.074 0.000 1.240 150 P CA 0.315 63.452 63.100 0.062 0.000 0.798 150 P CB 0.710 32.437 31.700 0.044 0.000 0.979 151 L N 1.920 123.153 121.223 0.016 0.000 2.362 151 L HA 0.576 4.916 4.340 -0.001 0.000 0.271 151 L C 0.725 177.569 176.870 -0.043 0.000 1.002 151 L CA -0.916 53.898 54.840 -0.043 0.000 0.818 151 L CB 2.365 44.369 42.059 -0.092 0.000 1.298 151 L HN 0.340 nan 8.230 nan 0.000 0.420 152 R N 3.005 123.470 120.500 -0.060 0.000 2.265 152 R HA 0.604 4.944 4.340 -0.001 0.000 0.328 152 R C -1.467 174.799 176.300 -0.057 0.000 0.969 152 R CA -0.525 55.552 56.100 -0.038 0.000 0.832 152 R CB 0.843 31.131 30.300 -0.021 0.000 1.139 152 R HN 0.584 nan 8.270 nan 0.000 0.457 153 L N 5.023 126.222 121.223 -0.040 0.000 2.272 153 L HA 0.347 4.687 4.340 -0.001 0.000 0.289 153 L C 0.516 177.380 176.870 -0.009 0.000 1.032 153 L CA -0.268 54.551 54.840 -0.036 0.000 0.810 153 L CB 1.842 43.880 42.059 -0.035 0.000 1.205 153 L HN 0.677 nan 8.230 nan 0.000 0.422 154 Q N 2.480 122.277 119.800 -0.004 0.000 2.155 154 Q HA 0.311 4.651 4.340 -0.001 0.000 0.220 154 Q C 0.749 176.767 176.000 0.031 0.000 0.819 154 Q CA 0.047 55.858 55.803 0.013 0.000 1.032 154 Q CB 1.408 30.149 28.738 0.005 0.000 1.151 154 Q HN 0.966 nan 8.270 nan 0.000 0.487 155 G N 0.009 108.833 108.800 0.040 0.000 2.693 155 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.226 155 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.226 155 G C 0.497 175.442 174.900 0.074 0.000 1.354 155 G CA -0.284 44.858 45.100 0.070 0.000 0.873 155 G HN 0.711 nan 8.290 nan 0.000 0.562 156 G N -2.142 106.713 108.800 0.092 0.000 2.184 156 G HA2 0.097 4.057 3.960 -0.001 0.000 0.206 156 G HA3 0.097 4.057 3.960 -0.001 0.000 0.206 156 G C 0.504 175.455 174.900 0.084 0.000 0.995 156 G CA 0.509 45.651 45.100 0.070 0.000 0.651 156 G HN 2.011 nan 8.290 nan 0.000 0.511 157 F N 3.538 123.491 119.950 0.006 0.000 2.494 157 F HA 0.459 4.986 4.527 -0.001 0.000 0.369 157 F C 1.691 177.497 175.800 0.011 0.000 1.098 157 F CA 1.225 59.228 58.000 0.004 0.000 1.154 157 F CB 1.033 40.033 39.000 0.001 0.000 1.103 157 F HN 0.121 nan 8.300 nan 0.000 0.549 158 T N 1.854 116.147 114.554 -0.434 0.000 3.001 158 T HA 0.585 4.934 4.350 -0.001 0.000 0.251 158 T C 0.893 175.361 174.700 -0.387 0.000 1.040 158 T CA 0.186 62.124 62.100 -0.269 0.000 0.985 158 T CB -0.136 68.633 68.868 -0.165 0.000 1.011 158 T HN 1.131 nan 8.240 nan 0.000 0.509 159 G N -0.055 108.219 108.800 -0.877 0.000 2.384 159 G HA2 0.426 4.386 3.960 -0.001 0.000 0.204 159 G HA3 0.426 4.386 3.960 -0.001 0.000 0.204 159 G C 0.128 174.817 174.900 -0.353 0.000 1.237 159 G CA -0.222 44.564 45.100 -0.524 0.000 1.060 159 G HN 1.796 nan 8.290 nan 0.000 0.514 160 G N -0.937 107.776 108.800 -0.145 0.000 2.428 160 G HA2 0.177 4.137 3.960 -0.001 0.000 0.202 160 G HA3 0.177 4.137 3.960 -0.001 0.000 0.202 160 G C -0.495 174.387 174.900 -0.030 0.000 1.247 160 G CA 0.310 45.356 45.100 -0.089 0.000 1.020 160 G HN 1.607 nan 8.290 nan 0.000 0.529 161 N N 0.359 119.048 118.700 -0.018 0.000 2.406 161 N HA 0.450 5.190 4.740 -0.001 0.000 0.251 161 N C -0.543 174.985 175.510 0.029 0.000 1.069 161 N CA 0.029 53.088 53.050 0.016 0.000 0.947 161 N CB 1.743 40.237 38.487 0.011 0.000 1.111 161 N HN 0.505 nan 8.380 nan 0.000 0.497 162 V N 2.578 122.532 119.914 0.067 0.000 2.540 162 V HA 0.244 4.364 4.120 -0.001 0.000 0.302 162 V C -0.333 175.816 176.094 0.092 0.000 1.035 162 V CA -0.863 61.492 62.300 0.092 0.000 0.873 162 V CB 2.207 34.127 31.823 0.163 0.000 0.992 162 V HN 0.479 nan 8.190 nan 0.000 0.428 163 D N 2.582 123.025 120.400 0.072 0.000 2.181 163 D HA 0.635 5.275 4.640 -0.001 0.000 0.248 163 D C -0.775 175.563 176.300 0.063 0.000 1.020 163 D CA -0.064 53.975 54.000 0.065 0.000 0.891 163 D CB 2.577 43.401 40.800 0.040 0.000 1.187 163 D HN 0.329 nan 8.370 nan 0.000 0.443 164 V N 1.337 121.292 119.914 0.068 0.000 2.808 164 V HA 0.196 4.316 4.120 -0.001 0.000 0.308 164 V C -1.447 174.673 176.094 0.043 0.000 1.099 164 V CA -0.806 61.531 62.300 0.062 0.000 0.920 164 V CB 2.402 34.287 31.823 0.102 0.000 1.014 164 V HN 0.428 nan 8.190 nan 0.000 0.425 165 D N 3.849 124.229 120.400 -0.033 0.000 2.312 165 D HA 0.421 5.061 4.640 -0.001 0.000 0.252 165 D C 0.695 177.053 176.300 0.097 0.000 1.150 165 D CA 0.624 54.559 54.000 -0.109 0.000 0.870 165 D CB 1.914 42.339 40.800 -0.624 0.000 1.153 165 D HN 0.787 nan 8.370 nan 0.000 0.457 166 G N 1.545 110.411 108.800 0.110 0.000 3.575 166 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.273 166 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.273 166 G C 1.157 176.136 174.900 0.130 0.000 1.053 166 G CA 0.211 45.401 45.100 0.150 0.000 0.803 166 G HN 0.457 nan 8.290 nan 0.000 0.528 167 S N -0.746 115.034 115.700 0.133 0.000 2.496 167 S HA 0.062 4.532 4.470 -0.001 0.000 0.224 167 S C 1.797 176.499 174.600 0.170 0.000 0.996 167 S CA 0.776 59.053 58.200 0.129 0.000 0.927 167 S CB 0.329 63.589 63.200 0.099 0.000 0.774 167 S HN 0.014 nan 8.310 nan 0.000 0.524 168 V N 0.105 120.163 119.914 0.240 0.000 3.048 168 V HA 0.388 4.507 4.120 -0.001 0.000 0.241 168 V C 0.799 176.914 176.094 0.035 0.000 1.129 168 V CA 0.844 63.277 62.300 0.221 0.000 1.128 168 V CB 0.703 32.735 31.823 0.350 0.000 0.849 168 V HN 0.565 nan 8.190 nan 0.000 0.475 169 S N -1.009 114.615 115.700 -0.128 0.000 2.535 169 S HA 0.280 4.750 4.470 -0.001 0.000 0.272 169 S C 0.739 175.119 174.600 -0.367 0.000 1.149 169 S CA 0.173 58.116 58.200 -0.428 0.000 0.888 169 S CB 1.988 64.542 63.200 -1.077 0.000 1.110 169 S HN 0.336 nan 8.310 nan 0.000 0.463 170 S N 3.292 118.854 115.700 -0.230 0.000 2.496 170 S HA -0.006 4.464 4.470 -0.001 0.000 0.224 170 S C 1.312 175.820 174.600 -0.153 0.000 0.996 170 S CA 0.358 58.496 58.200 -0.104 0.000 0.927 170 S CB -0.370 62.839 63.200 0.014 0.000 0.774 170 S HN 0.771 nan 8.310 nan 0.000 0.524 171 Q N -0.077 119.535 119.800 -0.313 0.000 2.291 171 Q HA 0.002 4.341 4.340 -0.001 0.000 0.205 171 Q C 1.226 177.202 176.000 -0.041 0.000 0.970 171 Q CA 1.151 56.826 55.803 -0.213 0.000 0.876 171 Q CB -0.330 28.253 28.738 -0.258 0.000 0.935 171 Q HN 0.617 nan 8.270 nan 0.000 0.455 172 F N 0.260 120.202 119.950 -0.012 0.000 2.113 172 F HA -0.155 4.371 4.527 -0.001 0.000 0.297 172 F C 2.047 177.825 175.800 -0.037 0.000 1.103 172 F CA 0.468 58.462 58.000 -0.011 0.000 1.248 172 F CB -1.046 37.978 39.000 0.039 0.000 0.999 172 F HN 0.089 nan 8.300 nan 0.000 0.475 173 L N -0.068 121.236 121.223 0.135 0.000 2.046 173 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 173 L C 2.247 179.074 176.870 -0.073 0.000 1.077 173 L CA 2.018 56.855 54.840 -0.005 0.000 0.747 173 L CB -1.372 40.656 42.059 -0.052 0.000 0.896 173 L HN 0.118 nan 8.230 nan 0.000 0.432 174 T N -0.085 114.442 114.554 -0.045 0.000 2.684 174 T HA -0.220 4.129 4.350 -0.001 0.000 0.267 174 T C 1.884 176.552 174.700 -0.054 0.000 1.036 174 T CA 1.565 63.634 62.100 -0.050 0.000 1.148 174 T CB -0.501 68.352 68.868 -0.025 0.000 0.863 174 T HN 0.571 nan 8.240 nan 0.000 0.436 175 A N 0.834 123.636 122.820 -0.030 0.000 1.902 175 A HA 0.016 4.335 4.320 -0.001 0.000 0.217 175 A C 2.296 179.824 177.584 -0.095 0.000 1.181 175 A CA 1.216 53.222 52.037 -0.052 0.000 0.623 175 A CB -0.771 18.220 19.000 -0.016 0.000 0.818 175 A HN 0.490 nan 8.150 nan 0.000 0.443 176 L N -0.739 120.432 121.223 -0.088 0.000 2.056 176 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 176 L C 2.558 179.368 176.870 -0.101 0.000 1.078 176 L CA 0.994 55.757 54.840 -0.129 0.000 0.749 176 L CB -0.517 41.502 42.059 -0.067 0.000 0.901 176 L HN 0.365 nan 8.230 nan 0.000 0.433 177 L N -0.941 120.224 121.223 -0.096 0.000 2.042 177 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 177 L C 2.591 179.463 176.870 0.003 0.000 1.076 177 L CA 1.474 56.273 54.840 -0.069 0.000 0.749 177 L CB -0.353 41.629 42.059 -0.129 0.000 0.893 177 L HN 0.317 nan 8.230 nan 0.000 0.432 178 M N -1.590 118.003 119.600 -0.013 0.000 2.319 178 M HA -0.119 4.361 4.480 -0.001 0.000 0.265 178 M C 2.095 178.451 176.300 0.094 0.000 1.068 178 M CA 1.438 56.762 55.300 0.042 0.000 1.118 178 M CB -0.401 32.155 32.600 -0.074 0.000 1.395 178 M HN 0.162 nan 8.290 nan 0.000 0.435 179 T N 0.577 115.117 114.554 -0.022 0.000 2.852 179 T HA 0.083 4.433 4.350 -0.001 0.000 0.256 179 T C 2.019 176.709 174.700 -0.018 0.000 1.038 179 T CA 1.214 63.273 62.100 -0.067 0.000 1.141 179 T CB -0.225 68.485 68.868 -0.264 0.000 0.869 179 T HN 0.435 nan 8.240 nan 0.000 0.439 180 A N 2.342 125.156 122.820 -0.010 0.000 1.927 180 A HA -0.084 4.235 4.320 -0.001 0.000 0.220 180 A C 0.056 177.709 177.584 0.115 0.000 1.185 180 A CA 1.576 53.696 52.037 0.137 0.000 0.639 180 A CB -1.698 17.398 19.000 0.159 0.000 0.820 180 A HN 0.372 nan 8.150 nan 0.000 0.451 181 P HA -0.112 nan 4.420 nan 0.000 0.219 181 P C 0.911 178.182 177.300 -0.049 0.000 1.146 181 P CA 0.767 63.845 63.100 -0.037 0.000 0.808 181 P CB -0.002 31.599 31.700 -0.164 0.000 0.779 182 L N -2.058 119.161 121.223 -0.006 0.000 2.591 182 L HA 0.196 4.536 4.340 -0.001 0.000 0.228 182 L C 1.172 178.091 176.870 0.081 0.000 1.133 182 L CA -0.326 54.527 54.840 0.022 0.000 0.880 182 L CB -1.493 40.598 42.059 0.053 0.000 1.033 182 L HN -0.183 nan 8.230 nan 0.000 0.450 183 A N 0.525 123.424 122.820 0.132 0.000 2.386 183 A HA 0.402 4.722 4.320 -0.001 0.000 0.248 183 A C -1.212 176.420 177.584 0.081 0.000 1.082 183 A CA -0.776 51.362 52.037 0.168 0.000 0.789 183 A CB -0.108 19.067 19.000 0.292 0.000 1.025 183 A HN 0.090 nan 8.150 nan 0.000 0.490 184 P HA -0.075 nan 4.420 nan 0.000 0.217 184 P C 0.140 177.444 177.300 0.006 0.000 1.151 184 P CA 1.099 64.213 63.100 0.024 0.000 0.828 184 P CB 0.173 31.883 31.700 0.016 0.000 0.788 185 E N 0.317 120.511 120.200 -0.011 0.000 2.250 185 E HA 0.216 4.566 4.350 -0.001 0.000 0.269 185 E C -0.358 176.239 176.600 -0.004 0.000 1.018 185 E CA -0.971 55.416 56.400 -0.021 0.000 0.873 185 E CB 0.549 30.217 29.700 -0.054 0.000 1.134 185 E HN 0.003 nan 8.360 nan 0.000 0.403 186 D N 1.190 121.590 120.400 -0.000 0.000 2.382 186 D HA 0.127 4.766 4.640 -0.001 0.000 0.240 186 D C -0.565 175.748 176.300 0.022 0.000 1.146 186 D CA 0.530 54.540 54.000 0.017 0.000 0.897 186 D CB 0.880 41.688 40.800 0.013 0.000 1.197 186 D HN 0.169 nan 8.370 nan 0.000 0.432 187 T N 0.440 115.028 114.554 0.057 0.000 2.861 187 T HA 0.459 4.809 4.350 -0.001 0.000 0.287 187 T C -0.459 174.297 174.700 0.092 0.000 1.003 187 T CA -0.678 61.470 62.100 0.080 0.000 0.977 187 T CB 1.657 70.623 68.868 0.164 0.000 0.996 187 T HN -0.025 nan 8.240 nan 0.000 0.448 188 V N 4.167 124.132 119.914 0.086 0.000 2.350 188 V HA 0.447 4.566 4.120 -0.001 0.000 0.285 188 V C -0.330 175.839 176.094 0.125 0.000 1.014 188 V CA -0.724 61.634 62.300 0.097 0.000 0.831 188 V CB 1.031 32.892 31.823 0.063 0.000 1.000 188 V HN 0.792 nan 8.190 nan 0.000 0.433 189 I N 5.736 126.413 120.570 0.178 0.000 2.297 189 I HA 0.461 4.631 4.170 -0.001 0.000 0.291 189 I C 0.350 176.603 176.117 0.228 0.000 1.033 189 I CA -0.277 61.143 61.300 0.200 0.000 1.253 189 I CB 0.801 38.930 38.000 0.214 0.000 1.396 189 I HN 0.403 nan 8.210 nan 0.000 0.476 190 R N 7.345 127.942 120.500 0.161 0.000 2.294 190 R HA 0.424 4.763 4.340 -0.001 0.000 0.319 190 R C -0.815 175.574 176.300 0.148 0.000 0.984 190 R CA -0.812 55.372 56.100 0.140 0.000 0.861 190 R CB 1.070 31.422 30.300 0.087 0.000 1.104 190 R HN 0.444 nan 8.270 nan 0.000 0.451 191 I N 5.784 126.458 120.570 0.174 0.000 2.416 191 I HA 0.078 4.247 4.170 -0.001 0.000 0.288 191 I C 1.579 177.755 176.117 0.099 0.000 1.051 191 I CA -0.040 61.357 61.300 0.161 0.000 1.375 191 I CB 1.081 39.214 38.000 0.221 0.000 1.407 191 I HN 0.527 nan 8.210 nan 0.000 0.516 192 K N 3.849 124.288 120.400 0.064 0.000 2.032 192 K HA -0.091 4.228 4.320 -0.001 0.000 0.209 192 K C 1.314 177.935 176.600 0.035 0.000 1.048 192 K CA 1.538 57.845 56.287 0.033 0.000 0.927 192 K CB 0.157 32.654 32.500 -0.006 0.000 0.712 192 K HN 0.899 nan 8.250 nan 0.000 0.441 193 G N 0.001 108.828 108.800 0.044 0.000 3.341 193 G HA2 0.063 4.022 3.960 -0.001 0.000 0.186 193 G HA3 0.063 4.022 3.960 -0.001 0.000 0.186 193 G C -1.052 173.886 174.900 0.063 0.000 1.430 193 G CA -0.470 44.657 45.100 0.044 0.000 0.961 193 G HN -0.012 nan 8.290 nan 0.000 0.767 194 D N 0.333 120.768 120.400 0.059 0.000 2.358 194 D HA 0.489 5.129 4.640 -0.001 0.000 0.244 194 D C -0.757 175.597 176.300 0.089 0.000 1.163 194 D CA 0.088 54.129 54.000 0.069 0.000 0.945 194 D CB 2.337 43.171 40.800 0.056 0.000 1.152 194 D HN 0.167 nan 8.370 nan 0.000 0.451 195 L N 1.659 122.938 121.223 0.093 0.000 2.372 195 L HA 0.265 4.604 4.340 -0.001 0.000 0.274 195 L C -0.614 176.304 176.870 0.080 0.000 0.988 195 L CA -0.849 54.057 54.840 0.109 0.000 0.833 195 L CB 1.388 43.542 42.059 0.159 0.000 1.236 195 L HN 0.201 nan 8.230 nan 0.000 0.410 196 V N 1.902 121.865 119.914 0.081 0.000 2.953 196 V HA 0.558 4.677 4.120 -0.001 0.000 0.304 196 V C 0.790 176.939 176.094 0.092 0.000 1.073 196 V CA -0.100 62.248 62.300 0.079 0.000 1.064 196 V CB 0.999 32.869 31.823 0.078 0.000 1.047 196 V HN 0.953 nan 8.190 nan 0.000 0.478 197 S N 0.686 116.458 115.700 0.119 0.000 3.477 197 S HA -0.232 4.237 4.470 -0.001 0.000 0.371 197 S C 1.298 176.011 174.600 0.188 0.000 0.965 197 S CA 1.262 59.575 58.200 0.189 0.000 1.239 197 S CB -1.401 61.954 63.200 0.258 0.000 0.918 197 S HN 1.140 nan 8.310 nan 0.000 0.498 198 K N 1.462 121.908 120.400 0.078 0.000 2.173 198 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 198 K C -1.161 175.465 176.600 0.043 0.000 1.046 198 K CA 1.773 58.067 56.287 0.012 0.000 0.929 198 K CB -0.653 31.715 32.500 -0.219 0.000 0.720 198 K HN 0.391 nan 8.250 nan 0.000 0.453 199 P HA -0.148 nan 4.420 nan 0.000 0.219 199 P C 0.382 177.612 177.300 -0.116 0.000 1.146 199 P CA 1.198 64.252 63.100 -0.077 0.000 0.808 199 P CB -0.082 31.519 31.700 -0.165 0.000 0.779 200 Y N -1.466 118.865 120.300 0.053 0.000 2.439 200 Y HA -0.101 4.448 4.550 -0.001 0.000 0.292 200 Y C 2.173 178.103 175.900 0.050 0.000 1.130 200 Y CA 0.370 58.494 58.100 0.040 0.000 1.254 200 Y CB -0.583 37.884 38.460 0.012 0.000 1.000 200 Y HN -0.076 nan 8.280 nan 0.000 0.554 201 I N -0.177 120.516 120.570 0.206 0.000 2.353 201 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 201 I C 1.580 177.805 176.117 0.180 0.000 1.119 201 I CA 1.202 62.609 61.300 0.179 0.000 1.417 201 I CB -1.038 37.122 38.000 0.267 0.000 1.078 201 I HN 0.221 nan 8.210 nan 0.000 0.421 202 D N 1.012 121.527 120.400 0.192 0.000 2.144 202 D HA -0.113 4.527 4.640 -0.001 0.000 0.199 202 D C 2.378 178.740 176.300 0.103 0.000 0.984 202 D CA 1.021 55.117 54.000 0.160 0.000 0.834 202 D CB -0.036 40.848 40.800 0.139 0.000 0.955 202 D HN 0.311 nan 8.370 nan 0.000 0.465 203 I N 0.850 121.468 120.570 0.078 0.000 2.179 203 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 203 I C 2.260 178.428 176.117 0.086 0.000 1.088 203 I CA 1.089 62.434 61.300 0.076 0.000 1.357 203 I CB -0.418 37.627 38.000 0.076 0.000 1.051 203 I HN -0.015 nan 8.210 nan 0.000 0.409 204 T N 1.467 116.072 114.554 0.085 0.000 2.684 204 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 204 T C 1.944 176.679 174.700 0.059 0.000 1.036 204 T CA 1.318 63.449 62.100 0.052 0.000 1.148 204 T CB -0.334 68.552 68.868 0.031 0.000 0.863 204 T HN 0.247 nan 8.240 nan 0.000 0.436 205 L N 1.332 122.603 121.223 0.079 0.000 2.141 205 L HA -0.076 4.264 4.340 -0.001 0.000 0.209 205 L C 2.756 179.684 176.870 0.097 0.000 1.094 205 L CA 0.848 55.742 54.840 0.091 0.000 0.763 205 L CB -0.595 41.526 42.059 0.102 0.000 0.908 205 L HN 0.283 nan 8.230 nan 0.000 0.437 206 N N 0.690 119.447 118.700 0.096 0.000 2.084 206 N HA -0.178 4.561 4.740 -0.001 0.000 0.190 206 N C 1.871 177.450 175.510 0.115 0.000 1.030 206 N CA 1.374 54.485 53.050 0.101 0.000 0.849 206 N CB 0.021 38.569 38.487 0.102 0.000 1.012 206 N HN 0.174 nan 8.380 nan 0.000 0.423 207 L N 0.945 122.232 121.223 0.107 0.000 2.046 207 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 207 L C 2.501 179.472 176.870 0.168 0.000 1.077 207 L CA 1.120 56.026 54.840 0.110 0.000 0.747 207 L CB -0.989 41.091 42.059 0.035 0.000 0.896 207 L HN 0.292 nan 8.230 nan 0.000 0.432 208 M N -0.625 119.052 119.600 0.129 0.000 2.117 208 M HA -0.263 4.216 4.480 -0.001 0.000 0.262 208 M C 2.257 178.715 176.300 0.264 0.000 1.065 208 M CA 1.671 57.105 55.300 0.223 0.000 1.114 208 M CB -0.350 32.382 32.600 0.220 0.000 1.361 208 M HN 0.116 nan 8.290 nan 0.000 0.408 209 K N -0.243 120.259 120.400 0.170 0.000 2.057 209 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 209 K C 1.778 178.440 176.600 0.104 0.000 1.049 209 K CA 1.653 58.016 56.287 0.127 0.000 0.931 209 K CB -0.052 32.502 32.500 0.090 0.000 0.714 209 K HN 0.217 nan 8.250 nan 0.000 0.440 210 T N 0.384 114.988 114.554 0.083 0.000 2.759 210 T HA -0.127 4.222 4.350 -0.001 0.000 0.269 210 T C 0.945 175.535 174.700 -0.183 0.000 1.042 210 T CA 1.283 63.351 62.100 -0.055 0.000 1.140 210 T CB -0.201 68.583 68.868 -0.140 0.000 0.864 210 T HN 0.181 nan 8.240 nan 0.000 0.455 211 F N 0.654 120.605 119.950 0.002 0.000 2.693 211 F HA 0.373 4.899 4.527 -0.001 0.000 0.303 211 F C 1.721 177.638 175.800 0.195 0.000 1.143 211 F CA -0.070 57.975 58.000 0.076 0.000 1.389 211 F CB -0.175 38.827 39.000 0.004 0.000 1.060 211 F HN 0.267 nan 8.300 nan 0.000 0.535 212 G N 0.235 109.155 108.800 0.201 0.000 2.141 212 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.242 212 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.242 212 G C -0.319 174.645 174.900 0.107 0.000 0.982 212 G CA 0.038 45.218 45.100 0.133 0.000 0.662 212 G HN 0.176 nan 8.290 nan 0.000 0.527 213 V N 0.190 120.197 119.914 0.155 0.000 2.656 213 V HA 0.704 4.824 4.120 -0.001 0.000 0.307 213 V C -0.101 176.050 176.094 0.096 0.000 1.051 213 V CA -0.820 61.527 62.300 0.078 0.000 0.893 213 V CB 1.951 33.779 31.823 0.008 0.000 0.999 213 V HN 0.362 nan 8.190 nan 0.000 0.426 214 E N 3.327 123.560 120.200 0.054 0.000 2.312 214 E HA 0.758 5.108 4.350 -0.001 0.000 0.267 214 E C -1.315 175.315 176.600 0.050 0.000 0.894 214 E CA -0.741 55.693 56.400 0.057 0.000 0.773 214 E CB 3.018 32.742 29.700 0.039 0.000 1.241 214 E HN 0.632 nan 8.360 nan 0.000 0.432 215 I N -2.527 118.081 120.570 0.063 0.000 3.343 215 I HA 0.464 4.634 4.170 -0.001 0.000 0.315 215 I C -0.612 175.536 176.117 0.053 0.000 1.153 215 I CA -0.956 60.387 61.300 0.072 0.000 0.952 215 I CB 1.512 39.584 38.000 0.120 0.000 1.287 215 I HN 0.366 nan 8.210 nan 0.000 0.472 216 E N 1.965 122.192 120.200 0.044 0.000 2.081 216 E HA 0.258 4.607 4.350 -0.001 0.000 0.276 216 E C -1.169 175.384 176.600 -0.079 0.000 0.950 216 E CA -0.489 55.900 56.400 -0.019 0.000 0.776 216 E CB 0.566 30.253 29.700 -0.023 0.000 1.094 216 E HN 0.601 nan 8.360 nan 0.000 0.402 217 N N 4.256 122.850 118.700 -0.176 0.000 2.439 217 N HA 0.044 4.784 4.740 -0.001 0.000 0.249 217 N C -1.191 174.016 175.510 -0.505 0.000 1.003 217 N CA -0.145 52.623 53.050 -0.471 0.000 0.942 217 N CB 0.949 39.184 38.487 -0.419 0.000 1.115 217 N HN 0.465 nan 8.380 nan 0.000 0.505 218 Q N 2.980 122.456 119.800 -0.540 0.000 2.571 218 Q HA 0.159 4.499 4.340 -0.001 0.000 0.222 218 Q C -0.682 175.204 176.000 -0.190 0.000 1.167 218 Q CA -0.514 55.121 55.803 -0.280 0.000 0.966 218 Q CB -0.055 28.601 28.738 -0.137 0.000 1.274 218 Q HN 0.680 nan 8.270 nan 0.000 0.552 219 H N -0.030 118.889 119.070 -0.250 0.000 2.690 219 H HA -0.260 4.296 4.556 -0.001 0.000 0.309 219 H C -0.837 174.531 175.328 0.066 0.000 1.138 219 H CA 1.029 57.038 56.048 -0.064 0.000 1.142 219 H CB -2.245 27.516 29.762 -0.001 0.000 1.410 219 H HN 0.772 nan 8.280 nan 0.000 0.409 220 Y N -2.961 117.229 120.300 -0.184 0.000 4.324 220 Y HA -0.390 4.159 4.550 -0.001 0.000 0.224 220 Y C 1.567 177.467 175.900 0.000 0.000 1.113 220 Y CA 1.307 59.360 58.100 -0.078 0.000 1.887 220 Y CB -1.397 37.151 38.460 0.147 0.000 1.602 220 Y HN 0.556 nan 8.280 nan 0.000 0.654 221 Q N -0.365 119.425 119.800 -0.017 0.000 2.402 221 Q HA 0.167 4.506 4.340 -0.001 0.000 0.231 221 Q C 0.589 176.601 176.000 0.020 0.000 0.888 221 Q CA 0.731 56.570 55.803 0.059 0.000 0.938 221 Q CB 1.087 29.853 28.738 0.046 0.000 1.086 221 Q HN 0.692 nan 8.270 nan 0.000 0.543 222 Q N -0.650 119.036 119.800 -0.190 0.000 2.353 222 Q HA 0.436 4.775 4.340 -0.001 0.000 0.275 222 Q C -1.863 173.920 176.000 -0.362 0.000 1.029 222 Q CA -0.325 55.422 55.803 -0.093 0.000 0.848 222 Q CB 1.660 30.378 28.738 -0.032 0.000 1.390 222 Q HN -0.079 nan 8.270 nan 0.000 0.401 223 F N 1.943 121.909 119.950 0.026 0.000 2.499 223 F HA 0.460 4.986 4.527 -0.001 0.000 0.333 223 F C -0.544 175.268 175.800 0.021 0.000 1.138 223 F CA -0.808 57.198 58.000 0.010 0.000 0.945 223 F CB 1.896 40.907 39.000 0.017 0.000 1.181 223 F HN 0.220 nan 8.300 nan 0.000 0.435 224 V N 4.745 124.733 119.914 0.124 0.000 2.383 224 V HA 0.505 4.624 4.120 -0.001 0.000 0.275 224 V C -0.308 175.843 176.094 0.095 0.000 1.036 224 V CA -0.661 61.692 62.300 0.088 0.000 0.889 224 V CB 1.370 33.214 31.823 0.036 0.000 0.985 224 V HN 0.503 nan 8.190 nan 0.000 0.459 225 V N 5.518 125.489 119.914 0.095 0.000 2.487 225 V HA 0.426 4.545 4.120 -0.001 0.000 0.298 225 V C -0.001 176.126 176.094 0.054 0.000 1.028 225 V CA -1.154 61.195 62.300 0.081 0.000 0.860 225 V CB 1.763 33.646 31.823 0.100 0.000 0.991 225 V HN 0.794 nan 8.190 nan 0.000 0.427 226 K N 3.003 123.423 120.400 0.033 0.000 2.234 226 K HA 0.555 4.874 4.320 -0.001 0.000 0.282 226 K C 0.643 177.251 176.600 0.014 0.000 1.039 226 K CA -0.159 56.139 56.287 0.018 0.000 0.928 226 K CB 1.569 34.073 32.500 0.006 0.000 1.039 226 K HN 0.888 nan 8.250 nan 0.000 0.470 227 G N 0.011 108.821 108.800 0.017 0.000 2.563 227 G HA2 0.395 4.354 3.960 -0.001 0.000 0.283 227 G HA3 0.395 4.354 3.960 -0.001 0.000 0.283 227 G C 0.621 175.521 174.900 0.001 0.000 1.309 227 G CA -0.177 44.934 45.100 0.018 0.000 1.022 227 G HN 0.754 nan 8.290 nan 0.000 0.501 228 G N -1.719 107.084 108.800 0.004 0.000 2.179 228 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.257 228 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.257 228 G C 0.424 175.310 174.900 -0.023 0.000 1.010 228 G CA 0.899 45.998 45.100 -0.002 0.000 0.736 228 G HN 0.760 nan 8.290 nan 0.000 0.513 229 Q N -0.507 119.261 119.800 -0.053 0.000 2.237 229 Q HA 0.709 5.049 4.340 -0.001 0.000 0.219 229 Q C -0.145 175.786 176.000 -0.114 0.000 0.999 229 Q CA -0.133 55.611 55.803 -0.098 0.000 0.959 229 Q CB 1.288 29.934 28.738 -0.153 0.000 1.173 229 Q HN 0.270 nan 8.270 nan 0.000 0.527 230 S N -0.289 115.331 115.700 -0.134 0.000 2.540 230 S HA 0.415 4.884 4.470 -0.001 0.000 0.275 230 S C -1.560 173.002 174.600 -0.063 0.000 1.123 230 S CA -0.706 57.468 58.200 -0.044 0.000 0.907 230 S CB 0.637 63.845 63.200 0.014 0.000 1.081 230 S HN 0.327 nan 8.310 nan 0.000 0.476 231 Y N 1.893 122.299 120.300 0.176 0.000 2.304 231 Y HA 0.443 4.993 4.550 -0.001 0.000 0.327 231 Y C 0.813 176.863 175.900 0.250 0.000 1.209 231 Y CA -0.131 58.082 58.100 0.188 0.000 1.299 231 Y CB 0.709 39.253 38.460 0.141 0.000 1.249 231 Y HN 0.399 nan 8.280 nan 0.000 0.519 232 Q N 1.087 121.124 119.800 0.396 0.000 2.356 232 Q HA 0.249 4.588 4.340 -0.001 0.000 0.270 232 Q C -0.462 175.660 176.000 0.204 0.000 1.058 232 Q CA -0.827 55.132 55.803 0.259 0.000 0.802 232 Q CB 2.294 31.109 28.738 0.128 0.000 1.303 232 Q HN 0.700 nan 8.270 nan 0.000 0.444 233 S N 3.003 118.802 115.700 0.164 0.000 2.552 233 S HA 0.111 4.581 4.470 -0.001 0.000 0.289 233 S C -1.425 173.109 174.600 -0.109 0.000 1.304 233 S CA -0.578 57.653 58.200 0.052 0.000 1.063 233 S CB 0.350 63.599 63.200 0.081 0.000 0.848 233 S HN 0.409 nan 8.310 nan 0.000 0.499 234 P HA 0.262 nan 4.420 nan 0.000 0.262 234 P C 1.053 178.290 177.300 -0.105 0.000 1.304 234 P CA 0.641 63.584 63.100 -0.261 0.000 0.859 234 P CB -0.368 31.042 31.700 -0.483 0.000 1.310 235 G N 0.990 109.755 108.800 -0.058 0.000 2.728 235 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.269 235 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.269 235 G C -0.027 174.886 174.900 0.021 0.000 1.334 235 G CA 0.307 45.405 45.100 -0.003 0.000 0.974 235 G HN 0.535 nan 8.290 nan 0.000 0.550 236 T N -1.676 112.897 114.554 0.033 0.000 2.829 236 T HA 0.614 4.963 4.350 -0.001 0.000 0.282 236 T C -0.832 173.932 174.700 0.107 0.000 0.990 236 T CA 0.104 62.239 62.100 0.059 0.000 1.028 236 T CB 2.305 71.192 68.868 0.033 0.000 0.951 236 T HN 1.502 nan 8.240 nan 0.000 0.460 237 Y N 2.677 122.960 120.300 -0.029 0.000 2.386 237 Y HA 0.568 5.118 4.550 -0.001 0.000 0.334 237 Y C -1.596 174.303 175.900 -0.002 0.000 1.002 237 Y CA -1.782 56.299 58.100 -0.032 0.000 1.068 237 Y CB 1.627 40.059 38.460 -0.046 0.000 1.203 237 Y HN 0.849 nan 8.280 nan 0.000 0.443 238 L N 7.261 128.125 121.223 -0.598 0.000 2.260 238 L HA 0.578 4.917 4.340 -0.001 0.000 0.289 238 L C -1.203 175.301 176.870 -0.609 0.000 1.057 238 L CA -0.386 54.193 54.840 -0.436 0.000 0.811 238 L CB 0.805 42.693 42.059 -0.284 0.000 1.184 238 L HN 0.505 nan 8.230 nan 0.000 0.429 239 V N 5.506 125.267 119.914 -0.256 0.000 2.508 239 V HA 0.153 4.272 4.120 -0.001 0.000 0.281 239 V C 0.641 176.683 176.094 -0.087 0.000 1.041 239 V CA -0.550 61.694 62.300 -0.094 0.000 1.016 239 V CB 0.603 32.452 31.823 0.043 0.000 0.984 239 V HN 0.764 nan 8.190 nan 0.000 0.478 240 E N 2.749 122.916 120.200 -0.054 0.000 2.418 240 E HA 0.237 4.586 4.350 -0.001 0.000 0.261 240 E C 0.750 177.340 176.600 -0.017 0.000 1.070 240 E CA 0.200 56.581 56.400 -0.031 0.000 0.931 240 E CB 0.626 30.327 29.700 0.002 0.000 0.954 240 E HN 0.872 nan 8.360 nan 0.000 0.439 241 G N 1.487 110.277 108.800 -0.016 0.000 2.594 241 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.243 241 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.243 241 G C -0.275 174.615 174.900 -0.017 0.000 1.229 241 G CA -0.433 44.654 45.100 -0.021 0.000 0.843 241 G HN 0.501 nan 8.290 nan 0.000 0.578 242 D N 1.025 121.399 120.400 -0.042 0.000 2.325 242 D HA 0.294 4.933 4.640 -0.001 0.000 0.251 242 D C 1.266 177.553 176.300 -0.021 0.000 1.196 242 D CA 0.075 54.054 54.000 -0.035 0.000 0.866 242 D CB 1.411 42.166 40.800 -0.074 0.000 1.101 242 D HN 0.269 nan 8.370 nan 0.000 0.476 243 A N 3.130 125.943 122.820 -0.011 0.000 2.014 243 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 243 A C 2.169 179.693 177.584 -0.100 0.000 1.163 243 A CA 0.922 52.945 52.037 -0.023 0.000 0.652 243 A CB 0.086 19.089 19.000 0.006 0.000 0.808 243 A HN 0.547 nan 8.150 nan 0.000 0.449 244 S N 0.106 115.749 115.700 -0.095 0.000 2.371 244 S HA -0.084 4.386 4.470 -0.001 0.000 0.224 244 S C 2.180 176.639 174.600 -0.236 0.000 1.029 244 S CA 1.308 59.395 58.200 -0.188 0.000 0.978 244 S CB -0.229 62.930 63.200 -0.068 0.000 0.833 244 S HN 0.608 nan 8.310 nan 0.000 0.466 245 S N 1.911 117.587 115.700 -0.040 0.000 2.399 245 S HA 0.012 4.481 4.470 -0.001 0.000 0.231 245 S C 2.156 176.813 174.600 0.095 0.000 1.022 245 S CA 0.852 59.141 58.200 0.148 0.000 0.983 245 S CB -0.391 62.805 63.200 -0.007 0.000 0.803 245 S HN 0.599 nan 8.310 nan 0.000 0.480 246 A N 1.828 124.647 122.820 -0.002 0.000 2.015 246 A HA -0.070 4.249 4.320 -0.001 0.000 0.219 246 A C 2.305 179.791 177.584 -0.164 0.000 1.163 246 A CA 1.631 53.711 52.037 0.071 0.000 0.646 246 A CB -0.859 18.175 19.000 0.058 0.000 0.806 246 A HN 0.612 nan 8.150 nan 0.000 0.448 247 S N -0.639 114.721 115.700 -0.567 0.000 2.383 247 S HA -0.264 4.206 4.470 -0.001 0.000 0.229 247 S C 1.821 175.976 174.600 -0.742 0.000 1.030 247 S CA 1.667 59.255 58.200 -1.019 0.000 1.002 247 S CB -0.937 61.138 63.200 -1.874 0.000 0.829 247 S HN 0.579 nan 8.310 nan 0.000 0.467 248 Y N 1.197 121.233 120.300 -0.440 0.000 2.181 248 Y HA 0.065 4.614 4.550 -0.001 0.000 0.288 248 Y C 2.162 177.908 175.900 -0.256 0.000 1.146 248 Y CA 0.799 58.662 58.100 -0.395 0.000 1.164 248 Y CB -0.986 37.153 38.460 -0.534 0.000 0.982 248 Y HN 0.258 nan 8.280 nan 0.000 0.515 249 F N -0.881 119.181 119.950 0.187 0.000 2.234 249 F HA -0.070 4.456 4.527 -0.001 0.000 0.296 249 F C 2.121 177.965 175.800 0.074 0.000 1.089 249 F CA 0.651 58.721 58.000 0.117 0.000 1.343 249 F CB -1.231 37.833 39.000 0.106 0.000 1.040 249 F HN -0.035 nan 8.300 nan 0.000 0.498 250 L N -0.248 121.108 121.223 0.222 0.000 2.056 250 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 250 L C 2.717 179.683 176.870 0.159 0.000 1.078 250 L CA 1.203 56.145 54.840 0.171 0.000 0.749 250 L CB -1.061 41.115 42.059 0.195 0.000 0.901 250 L HN 0.149 nan 8.230 nan 0.000 0.433 251 A N 0.082 123.030 122.820 0.213 0.000 1.933 251 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 251 A C 2.551 180.173 177.584 0.064 0.000 1.175 251 A CA 1.594 53.731 52.037 0.166 0.000 0.628 251 A CB -0.657 18.482 19.000 0.232 0.000 0.814 251 A HN 0.395 nan 8.150 nan 0.000 0.444 252 A N -0.032 122.834 122.820 0.077 0.000 1.908 252 A HA 0.086 4.406 4.320 -0.001 0.000 0.218 252 A C 2.485 180.067 177.584 -0.003 0.000 1.181 252 A CA 2.252 54.307 52.037 0.031 0.000 0.627 252 A CB -0.967 18.099 19.000 0.109 0.000 0.818 252 A HN 1.070 nan 8.150 nan 0.000 0.445 253 A N -0.383 122.457 122.820 0.033 0.000 1.930 253 A HA 0.243 4.563 4.320 -0.001 0.000 0.217 253 A C 2.463 180.036 177.584 -0.018 0.000 1.175 253 A CA 1.792 53.832 52.037 0.006 0.000 0.627 253 A CB -0.917 18.095 19.000 0.020 0.000 0.815 253 A HN 1.079 nan 8.150 nan 0.000 0.443 254 A N -0.308 122.504 122.820 -0.014 0.000 2.019 254 A HA -0.034 4.285 4.320 -0.001 0.000 0.219 254 A C 2.038 179.592 177.584 -0.050 0.000 1.164 254 A CA 1.555 53.575 52.037 -0.028 0.000 0.644 254 A CB -0.489 18.494 19.000 -0.027 0.000 0.805 254 A HN 0.514 nan 8.150 nan 0.000 0.449 255 I N -2.476 118.035 120.570 -0.098 0.000 2.494 255 I HA 0.034 4.203 4.170 -0.001 0.000 0.250 255 I C 1.725 177.731 176.117 -0.186 0.000 1.112 255 I CA 1.185 62.364 61.300 -0.202 0.000 1.438 255 I CB 0.237 37.963 38.000 -0.458 0.000 1.111 255 I HN 0.063 nan 8.210 nan 0.000 0.431 256 K N 0.586 120.900 120.400 -0.144 0.000 2.644 256 K HA 0.307 4.626 4.320 -0.001 0.000 0.198 256 K C 0.119 176.688 176.600 -0.052 0.000 1.113 256 K CA -0.122 56.103 56.287 -0.102 0.000 1.073 256 K CB 0.727 33.152 32.500 -0.126 0.000 0.811 256 K HN 0.153 nan 8.250 nan 0.000 0.508 257 G N -0.679 108.097 108.800 -0.039 0.000 2.543 257 G HA2 0.546 4.506 3.960 -0.001 0.000 0.290 257 G HA3 0.546 4.506 3.960 -0.001 0.000 0.290 257 G C 0.095 174.984 174.900 -0.019 0.000 1.310 257 G CA -0.047 45.039 45.100 -0.023 0.000 1.025 257 G HN 0.424 nan 8.290 nan 0.000 0.502 258 G N -2.125 106.665 108.800 -0.016 0.000 2.814 258 G HA2 0.215 4.174 3.960 -0.001 0.000 0.677 258 G HA3 0.215 4.174 3.960 -0.001 0.000 0.677 258 G C -0.325 174.565 174.900 -0.017 0.000 1.429 258 G CA -0.030 45.059 45.100 -0.017 0.000 0.868 258 G HN 1.208 nan 8.290 nan 0.000 0.553 259 T N 0.094 114.635 114.554 -0.021 0.000 2.841 259 T HA 0.600 4.949 4.350 -0.001 0.000 0.285 259 T C -0.171 174.514 174.700 -0.025 0.000 0.991 259 T CA -0.395 61.691 62.100 -0.023 0.000 0.966 259 T CB 1.948 70.796 68.868 -0.033 0.000 0.962 259 T HN 1.038 nan 8.240 nan 0.000 0.438 260 V N 3.818 123.725 119.914 -0.011 0.000 2.448 260 V HA 0.531 4.651 4.120 -0.001 0.000 0.295 260 V C -0.026 176.065 176.094 -0.006 0.000 1.025 260 V CA -0.861 61.436 62.300 -0.005 0.000 0.859 260 V CB 1.777 33.627 31.823 0.045 0.000 0.988 260 V HN 0.723 nan 8.190 nan 0.000 0.431 261 K N 4.236 124.615 120.400 -0.034 0.000 2.244 261 K HA 0.768 5.087 4.320 -0.001 0.000 0.260 261 K C -0.951 175.647 176.600 -0.004 0.000 0.951 261 K CA -0.542 55.727 56.287 -0.030 0.000 0.826 261 K CB 1.994 34.421 32.500 -0.122 0.000 1.108 261 K HN 0.601 nan 8.250 nan 0.000 0.433 262 V N 0.474 120.419 119.914 0.052 0.000 2.555 262 V HA 0.609 4.728 4.120 -0.001 0.000 0.302 262 V C -0.275 175.870 176.094 0.086 0.000 1.038 262 V CA -0.608 61.729 62.300 0.062 0.000 0.887 262 V CB 1.102 32.993 31.823 0.113 0.000 0.991 262 V HN 0.902 nan 8.190 nan 0.000 0.434 263 T N 0.397 114.987 114.554 0.059 0.000 2.940 263 T HA 0.815 5.165 4.350 -0.001 0.000 0.288 263 T C 0.910 175.639 174.700 0.049 0.000 1.033 263 T CA 0.101 62.247 62.100 0.077 0.000 1.033 263 T CB 1.359 70.257 68.868 0.051 0.000 1.079 263 T HN 2.454 nan 8.240 nan 0.000 0.496 264 G N 1.084 109.913 108.800 0.049 0.000 2.218 264 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.216 264 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.216 264 G C -0.015 174.898 174.900 0.023 0.000 0.994 264 G CA -0.033 45.080 45.100 0.021 0.000 0.637 264 G HN 1.501 nan 8.290 nan 0.000 0.505 265 I N -2.557 118.038 120.570 0.043 0.000 2.969 265 I HA 0.948 5.118 4.170 -0.001 0.000 0.307 265 I C 0.273 176.428 176.117 0.063 0.000 1.149 265 I CA -0.737 60.594 61.300 0.050 0.000 1.008 265 I CB 1.995 40.029 38.000 0.057 0.000 1.232 265 I HN 0.645 nan 8.210 nan 0.000 0.435 266 G N 3.079 111.936 108.800 0.094 0.000 2.650 266 G HA2 0.270 4.229 3.960 -0.001 0.000 0.310 266 G HA3 0.270 4.229 3.960 -0.001 0.000 0.310 266 G C 0.204 175.254 174.900 0.250 0.000 1.270 266 G CA -0.463 44.713 45.100 0.127 0.000 0.810 266 G HN 0.821 nan 8.290 nan 0.000 0.493 267 R N 0.023 120.660 120.500 0.228 0.000 2.193 267 R HA -0.033 4.306 4.340 -0.001 0.000 0.229 267 R C 0.579 176.852 176.300 -0.046 0.000 1.110 267 R CA 1.478 57.599 56.100 0.034 0.000 0.988 267 R CB -0.496 29.738 30.300 -0.110 0.000 0.871 267 R HN 0.416 nan 8.270 nan 0.000 0.458 268 N N 1.056 119.755 118.700 -0.002 0.000 2.336 268 N HA 0.034 4.773 4.740 -0.001 0.000 0.189 268 N C -0.252 175.265 175.510 0.011 0.000 1.113 268 N CA 0.071 53.114 53.050 -0.013 0.000 0.858 268 N CB 0.406 38.887 38.487 -0.011 0.000 0.970 268 N HN 0.085 nan 8.380 nan 0.000 0.471 269 S N 1.510 117.233 115.700 0.039 0.000 2.563 269 S HA -0.014 4.455 4.470 -0.001 0.000 0.284 269 S C 1.781 176.400 174.600 0.032 0.000 1.331 269 S CA -0.115 58.111 58.200 0.044 0.000 1.047 269 S CB 0.611 63.854 63.200 0.071 0.000 0.859 269 S HN 0.356 nan 8.310 nan 0.000 0.514 270 M N 0.934 120.554 119.600 0.033 0.000 2.558 270 M HA 0.145 4.624 4.480 -0.001 0.000 0.255 270 M C 0.134 176.434 176.300 0.000 0.000 1.113 270 M CA 0.689 56.006 55.300 0.028 0.000 1.097 270 M CB -0.192 32.439 32.600 0.051 0.000 1.426 270 M HN 0.454 nan 8.290 nan 0.000 0.488 271 Q N 1.580 121.377 119.800 -0.004 0.000 2.304 271 Q HA 0.275 4.614 4.340 -0.001 0.000 0.260 271 Q C 1.242 177.201 176.000 -0.068 0.000 0.965 271 Q CA 0.007 55.776 55.803 -0.057 0.000 0.898 271 Q CB 1.428 30.150 28.738 -0.026 0.000 1.196 271 Q HN 0.524 nan 8.270 nan 0.000 0.402 272 G N 2.717 111.413 108.800 -0.172 0.000 2.448 272 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.219 272 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.219 272 G C 0.574 175.456 174.900 -0.031 0.000 1.127 272 G CA 0.431 45.464 45.100 -0.111 0.000 0.766 272 G HN 0.585 nan 8.290 nan 0.000 0.552 273 D N 0.447 120.814 120.400 -0.054 0.000 2.378 273 D HA -0.073 4.567 4.640 -0.001 0.000 0.222 273 D C 2.545 178.907 176.300 0.103 0.000 0.980 273 D CA 0.276 54.285 54.000 0.014 0.000 0.907 273 D CB -0.163 40.615 40.800 -0.036 0.000 0.899 273 D HN 0.636 nan 8.370 nan 0.000 0.527 274 I N -2.115 118.530 120.570 0.126 0.000 2.756 274 I HA -0.088 4.082 4.170 -0.001 0.000 0.262 274 I C 1.622 177.935 176.117 0.327 0.000 1.225 274 I CA 0.678 62.120 61.300 0.236 0.000 1.472 274 I CB -0.101 38.087 38.000 0.314 0.000 1.094 274 I HN -0.201 nan 8.210 nan 0.000 0.454 275 R N 0.715 121.363 120.500 0.247 0.000 2.328 275 R HA -0.072 4.267 4.340 -0.001 0.000 0.207 275 R C 1.906 178.345 176.300 0.232 0.000 1.056 275 R CA 0.856 57.105 56.100 0.249 0.000 1.016 275 R CB -0.845 29.596 30.300 0.236 0.000 0.872 275 R HN 0.497 nan 8.270 nan 0.000 0.471 276 F N 1.730 121.718 119.950 0.063 0.000 2.161 276 F HA -0.186 4.340 4.527 -0.001 0.000 0.300 276 F C 2.162 177.980 175.800 0.029 0.000 1.089 276 F CA 1.266 59.273 58.000 0.010 0.000 1.282 276 F CB -0.129 38.839 39.000 -0.054 0.000 1.010 276 F HN 0.013 nan 8.300 nan 0.000 0.485 277 A N 0.121 122.994 122.820 0.089 0.000 1.972 277 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 277 A C 1.887 179.460 177.584 -0.018 0.000 1.169 277 A CA 1.933 53.945 52.037 -0.042 0.000 0.635 277 A CB -0.940 18.008 19.000 -0.087 0.000 0.810 277 A HN 0.456 nan 8.150 nan 0.000 0.446 278 D N -0.203 120.261 120.400 0.107 0.000 2.178 278 D HA -0.092 4.547 4.640 -0.001 0.000 0.201 278 D C 1.980 178.268 176.300 -0.020 0.000 0.980 278 D CA 1.342 55.399 54.000 0.094 0.000 0.842 278 D CB -0.429 40.442 40.800 0.120 0.000 0.948 278 D HN 0.272 nan 8.370 nan 0.000 0.472 279 V N 0.938 120.783 119.914 -0.115 0.000 2.358 279 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 279 V C 2.609 178.570 176.094 -0.223 0.000 1.047 279 V CA 0.970 63.170 62.300 -0.166 0.000 1.035 279 V CB -0.456 31.225 31.823 -0.237 0.000 0.658 279 V HN 0.198 nan 8.190 nan 0.000 0.452 280 L N -0.055 120.955 121.223 -0.355 0.000 2.083 280 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 280 L C 2.608 179.404 176.870 -0.124 0.000 1.083 280 L CA 1.980 56.661 54.840 -0.265 0.000 0.752 280 L CB -0.535 41.346 42.059 -0.297 0.000 0.899 280 L HN 0.446 nan 8.230 nan 0.000 0.433 281 E N 0.659 120.809 120.200 -0.083 0.000 2.077 281 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 281 E C 2.115 178.703 176.600 -0.020 0.000 0.989 281 E CA 1.176 57.562 56.400 -0.024 0.000 0.800 281 E CB 0.149 29.867 29.700 0.029 0.000 0.746 281 E HN 0.379 nan 8.360 nan 0.000 0.452 282 K N -0.225 120.158 120.400 -0.028 0.000 2.209 282 K HA -0.099 4.221 4.320 -0.001 0.000 0.204 282 K C 2.004 178.590 176.600 -0.023 0.000 1.048 282 K CA 1.340 57.616 56.287 -0.019 0.000 0.940 282 K CB -0.054 32.435 32.500 -0.018 0.000 0.729 282 K HN 0.270 nan 8.250 nan 0.000 0.451 283 M N -0.961 118.616 119.600 -0.039 0.000 2.562 283 M HA 0.021 4.500 4.480 -0.001 0.000 0.257 283 M C 0.969 177.259 176.300 -0.017 0.000 1.099 283 M CA 0.964 56.247 55.300 -0.028 0.000 1.099 283 M CB 0.677 33.252 32.600 -0.041 0.000 1.427 283 M HN 0.458 nan 8.290 nan 0.000 0.489 284 G N -0.091 108.698 108.800 -0.018 0.000 2.205 284 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.180 284 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.180 284 G C 0.080 174.974 174.900 -0.011 0.000 1.004 284 G CA -0.202 44.893 45.100 -0.008 0.000 0.670 284 G HN 0.604 nan 8.290 nan 0.000 0.496 285 A N -0.003 122.803 122.820 -0.023 0.000 2.271 285 A HA 0.812 5.132 4.320 -0.001 0.000 0.288 285 A C 0.457 178.031 177.584 -0.016 0.000 1.094 285 A CA 0.659 52.681 52.037 -0.024 0.000 0.828 285 A CB 0.659 19.633 19.000 -0.042 0.000 1.091 285 A HN 0.637 nan 8.150 nan 0.000 0.493 286 T N 1.959 116.505 114.554 -0.013 0.000 2.795 286 T HA 0.528 4.878 4.350 -0.001 0.000 0.282 286 T C -0.360 174.328 174.700 -0.019 0.000 0.980 286 T CA -0.072 62.026 62.100 -0.002 0.000 1.012 286 T CB 0.434 69.305 68.868 0.005 0.000 0.936 286 T HN 0.363 nan 8.240 nan 0.000 0.457 287 I N 2.199 122.761 120.570 -0.013 0.000 2.474 287 I HA 0.426 4.595 4.170 -0.001 0.000 0.294 287 I C -0.215 175.869 176.117 -0.056 0.000 1.005 287 I CA -0.712 60.534 61.300 -0.090 0.000 1.113 287 I CB 1.591 39.516 38.000 -0.124 0.000 1.289 287 I HN 0.656 nan 8.210 nan 0.000 0.436 288 C N 4.971 124.198 119.300 -0.121 0.000 2.417 288 C HA 0.582 5.042 4.460 -0.001 0.000 0.324 288 C C -0.672 174.232 174.990 -0.143 0.000 1.240 288 C CA -0.668 58.362 59.018 0.020 0.000 1.632 288 C CB 1.069 28.901 27.740 0.153 0.000 2.241 288 C HN 0.725 nan 8.230 nan 0.000 0.499 289 W N 1.584 122.863 121.300 -0.036 0.000 2.632 289 W HA 0.627 5.287 4.660 -0.001 0.000 0.328 289 W C 0.412 176.629 176.519 -0.505 0.000 1.044 289 W CA 0.016 57.228 57.345 -0.222 0.000 1.225 289 W CB 1.616 30.997 29.460 -0.133 0.000 1.396 289 W HN 0.968 nan 8.180 nan 0.000 0.499 290 G N 0.679 109.042 108.800 -0.730 0.000 3.015 290 G HA2 0.212 4.171 3.960 -0.001 0.000 0.281 290 G HA3 0.212 4.171 3.960 -0.001 0.000 0.281 290 G C -0.632 174.066 174.900 -0.336 0.000 1.386 290 G CA -0.465 44.115 45.100 -0.868 0.000 0.959 290 G HN 0.414 nan 8.290 nan 0.000 0.522 291 D N -1.620 118.677 120.400 -0.171 0.000 2.149 291 D HA -0.016 4.623 4.640 -0.001 0.000 0.201 291 D C 0.749 177.030 176.300 -0.031 0.000 0.972 291 D CA 1.105 55.072 54.000 -0.056 0.000 0.835 291 D CB 0.409 41.203 40.800 -0.011 0.000 0.966 291 D HN 0.271 nan 8.370 nan 0.000 0.476 292 D N -1.541 118.853 120.400 -0.011 0.000 2.650 292 D HA 0.110 4.749 4.640 -0.001 0.000 0.265 292 D C -1.264 175.114 176.300 0.130 0.000 1.339 292 D CA -0.419 53.613 54.000 0.054 0.000 0.816 292 D CB 0.166 41.010 40.800 0.073 0.000 1.091 292 D HN 0.257 nan 8.370 nan 0.000 0.483 293 Y N -1.652 118.672 120.300 0.040 0.000 2.638 293 Y HA 0.633 5.182 4.550 -0.001 0.000 0.335 293 Y C -1.748 174.140 175.900 -0.020 0.000 1.155 293 Y CA -1.484 56.620 58.100 0.006 0.000 1.046 293 Y CB 0.975 39.429 38.460 -0.009 0.000 1.303 293 Y HN -0.219 nan 8.280 nan 0.000 0.460 294 I N 2.832 123.467 120.570 0.108 0.000 2.569 294 I HA 0.611 4.780 4.170 -0.001 0.000 0.290 294 I C -0.910 175.219 176.117 0.021 0.000 1.088 294 I CA -0.814 60.393 61.300 -0.155 0.000 1.047 294 I CB 2.510 40.273 38.000 -0.396 0.000 1.237 294 I HN 0.840 nan 8.210 nan 0.000 0.421 295 S N 4.258 119.949 115.700 -0.016 0.000 2.568 295 S HA 0.718 5.187 4.470 -0.001 0.000 0.293 295 S C -1.070 173.485 174.600 -0.075 0.000 1.089 295 S CA -0.712 57.485 58.200 -0.004 0.000 0.945 295 S CB 2.131 65.348 63.200 0.028 0.000 1.077 295 S HN 0.760 nan 8.310 nan 0.000 0.485 296 C N 2.160 121.436 119.300 -0.041 0.000 2.498 296 C HA 0.853 5.312 4.460 -0.001 0.000 0.316 296 C C -0.442 174.535 174.990 -0.021 0.000 1.209 296 C CA 0.115 59.108 59.018 -0.041 0.000 1.518 296 C CB 0.609 28.335 27.740 -0.023 0.000 2.147 296 C HN 1.004 nan 8.230 nan 0.000 0.483 297 T N 4.415 118.956 114.554 -0.022 0.000 2.841 297 T HA 0.428 4.778 4.350 -0.001 0.000 0.283 297 T C -0.452 174.239 174.700 -0.015 0.000 1.000 297 T CA -0.423 61.668 62.100 -0.015 0.000 0.977 297 T CB 1.188 70.049 68.868 -0.011 0.000 0.979 297 T HN 0.807 nan 8.240 nan 0.000 0.446 298 R N 1.845 122.336 120.500 -0.015 0.000 2.537 298 R HA 0.374 4.714 4.340 -0.001 0.000 0.281 298 R C 0.805 177.100 176.300 -0.009 0.000 0.988 298 R CA 0.818 56.909 56.100 -0.015 0.000 1.077 298 R CB -0.325 29.965 30.300 -0.017 0.000 0.932 298 R HN 0.846 nan 8.270 nan 0.000 0.409 299 G N 3.435 112.230 108.800 -0.008 0.000 2.581 299 G HA2 0.228 4.187 3.960 -0.001 0.000 0.194 299 G HA3 0.228 4.187 3.960 -0.001 0.000 0.194 299 G C -0.787 174.114 174.900 0.002 0.000 1.814 299 G CA 0.205 45.304 45.100 -0.002 0.000 0.745 299 G HN 0.696 nan 8.290 nan 0.000 0.802 300 E N -1.275 118.927 120.200 0.003 0.000 2.450 300 E HA 0.720 5.070 4.350 -0.001 0.000 0.272 300 E C -2.043 174.563 176.600 0.011 0.000 0.967 300 E CA -0.926 55.480 56.400 0.010 0.000 0.818 300 E CB 2.465 32.172 29.700 0.012 0.000 1.401 300 E HN 0.244 nan 8.360 nan 0.000 0.450 301 L N 1.841 123.078 121.223 0.023 0.000 2.504 301 L HA 0.435 4.775 4.340 -0.001 0.000 0.265 301 L C -1.759 175.130 176.870 0.032 0.000 0.975 301 L CA -0.336 54.521 54.840 0.028 0.000 0.864 301 L CB 1.371 43.462 42.059 0.053 0.000 1.212 301 L HN 0.505 nan 8.230 nan 0.000 0.416 302 N N 2.851 121.562 118.700 0.018 0.000 2.361 302 N HA 0.679 5.418 4.740 -0.001 0.000 0.302 302 N C -0.276 175.242 175.510 0.013 0.000 1.074 302 N CA -0.517 52.543 53.050 0.016 0.000 0.850 302 N CB 2.258 40.751 38.487 0.009 0.000 1.228 302 N HN 0.646 nan 8.380 nan 0.000 0.491 303 A N 1.229 124.058 122.820 0.014 0.000 2.507 303 A HA 0.384 4.703 4.320 -0.001 0.000 0.235 303 A C 0.278 177.865 177.584 0.005 0.000 1.070 303 A CA 0.206 52.250 52.037 0.012 0.000 0.768 303 A CB -0.352 18.654 19.000 0.011 0.000 1.011 303 A HN 0.669 nan 8.150 nan 0.000 0.502 304 I N -2.059 118.514 120.570 0.004 0.000 3.042 304 I HA 0.753 4.923 4.170 -0.001 0.000 0.310 304 I C -0.949 175.167 176.117 -0.001 0.000 1.117 304 I CA -0.952 60.348 61.300 -0.001 0.000 1.003 304 I CB 2.369 40.366 38.000 -0.004 0.000 1.228 304 I HN 0.386 nan 8.210 nan 0.000 0.443 305 D N 3.934 124.330 120.400 -0.006 0.000 2.476 305 D HA 0.623 5.263 4.640 -0.001 0.000 0.251 305 D C -1.413 174.881 176.300 -0.011 0.000 1.291 305 D CA -0.085 53.906 54.000 -0.015 0.000 0.939 305 D CB 1.026 41.810 40.800 -0.026 0.000 1.221 305 D HN 0.710 nan 8.370 nan 0.000 0.567 306 M N 1.403 121.001 119.600 -0.003 0.000 2.520 306 M HA 0.216 4.695 4.480 -0.001 0.000 0.283 306 M C -0.956 175.358 176.300 0.023 0.000 1.237 306 M CA -0.996 54.314 55.300 0.016 0.000 0.885 306 M CB 2.620 35.246 32.600 0.044 0.000 1.727 306 M HN 0.124 nan 8.290 nan 0.000 0.468 307 D N 2.491 122.915 120.400 0.041 0.000 2.348 307 D HA 0.208 4.847 4.640 -0.001 0.000 0.253 307 D C -0.231 176.158 176.300 0.149 0.000 1.161 307 D CA 0.160 54.195 54.000 0.057 0.000 0.876 307 D CB 0.975 41.801 40.800 0.044 0.000 1.160 307 D HN 0.476 nan 8.370 nan 0.000 0.459 308 M N 3.354 123.003 119.600 0.081 0.000 2.484 308 M HA 0.032 4.512 4.480 -0.001 0.000 0.307 308 M C 1.296 177.612 176.300 0.027 0.000 1.149 308 M CA -0.217 55.108 55.300 0.042 0.000 0.972 308 M CB -0.668 31.922 32.600 -0.016 0.000 1.400 308 M HN 0.479 nan 8.290 nan 0.000 0.508 309 N N 1.404 120.179 118.700 0.125 0.000 2.364 309 N HA -0.187 4.552 4.740 -0.001 0.000 0.183 309 N C 1.449 177.052 175.510 0.156 0.000 1.022 309 N CA 1.123 54.242 53.050 0.116 0.000 0.883 309 N CB 0.107 38.659 38.487 0.107 0.000 0.965 309 N HN 0.528 nan 8.380 nan 0.000 0.438 310 H N 0.136 119.244 119.070 0.063 0.000 2.548 310 H HA 0.037 4.592 4.556 -0.001 0.000 0.268 310 H C 1.037 176.416 175.328 0.085 0.000 0.975 310 H CA 0.396 56.479 56.048 0.058 0.000 1.195 310 H CB -0.187 29.587 29.762 0.020 0.000 1.397 310 H HN 0.334 nan 8.280 nan 0.000 0.572 311 I N -1.625 118.766 120.570 -0.297 0.000 2.908 311 I HA 0.284 4.454 4.170 -0.001 0.000 0.319 311 I C -2.326 173.811 176.117 0.034 0.000 1.471 311 I CA -1.995 59.220 61.300 -0.141 0.000 0.809 311 I CB 1.736 39.589 38.000 -0.245 0.000 2.186 311 I HN -0.263 nan 8.210 nan 0.000 0.607 312 P HA -0.153 nan 4.420 nan 0.000 0.216 312 P C 0.522 177.983 177.300 0.268 0.000 1.150 312 P CA 1.501 64.790 63.100 0.314 0.000 0.837 312 P CB 0.421 32.296 31.700 0.292 0.000 0.786 313 D N 0.285 120.748 120.400 0.105 0.000 2.106 313 D HA -0.026 4.614 4.640 -0.001 0.000 0.203 313 D C 2.261 178.490 176.300 -0.119 0.000 0.977 313 D CA 1.571 55.543 54.000 -0.047 0.000 0.844 313 D CB -1.087 39.702 40.800 -0.018 0.000 1.002 313 D HN 0.073 nan 8.370 nan 0.000 0.461 314 A N 1.008 123.752 122.820 -0.126 0.000 2.019 314 A HA -0.024 4.295 4.320 -0.001 0.000 0.219 314 A C 2.225 179.759 177.584 -0.083 0.000 1.164 314 A CA 1.903 53.750 52.037 -0.315 0.000 0.644 314 A CB -0.652 18.147 19.000 -0.335 0.000 0.805 314 A HN 0.218 nan 8.150 nan 0.000 0.449 315 A N -0.273 122.623 122.820 0.126 0.000 1.978 315 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 315 A C 2.152 179.935 177.584 0.333 0.000 1.170 315 A CA 1.763 53.970 52.037 0.283 0.000 0.636 315 A CB -0.586 18.621 19.000 0.345 0.000 0.810 315 A HN 0.570 nan 8.150 nan 0.000 0.448 316 M N -0.779 118.917 119.600 0.159 0.000 2.213 316 M HA -0.126 4.354 4.480 -0.001 0.000 0.263 316 M C 2.036 178.339 176.300 0.005 0.000 1.062 316 M CA 1.828 57.108 55.300 -0.034 0.000 1.105 316 M CB -0.718 31.636 32.600 -0.411 0.000 1.385 316 M HN 0.397 nan 8.290 nan 0.000 0.417 317 T N 0.985 115.516 114.554 -0.038 0.000 2.833 317 T HA -0.053 4.297 4.350 -0.001 0.000 0.269 317 T C 1.760 176.546 174.700 0.144 0.000 1.054 317 T CA 0.918 63.002 62.100 -0.026 0.000 1.135 317 T CB -0.126 68.541 68.868 -0.336 0.000 0.869 317 T HN 0.233 nan 8.240 nan 0.000 0.466 318 I N 1.664 122.384 120.570 0.250 0.000 2.394 318 I HA -0.050 4.120 4.170 -0.001 0.000 0.251 318 I C 2.845 179.039 176.117 0.128 0.000 1.136 318 I CA 0.689 62.105 61.300 0.195 0.000 1.425 318 I CB -1.576 36.525 38.000 0.169 0.000 1.079 318 I HN 0.185 nan 8.210 nan 0.000 0.425 319 A N 1.219 124.122 122.820 0.139 0.000 1.902 319 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 319 A C 2.418 179.999 177.584 -0.005 0.000 1.181 319 A CA 2.518 54.617 52.037 0.104 0.000 0.623 319 A CB -1.002 18.114 19.000 0.194 0.000 0.818 319 A HN 0.532 nan 8.150 nan 0.000 0.443 320 T N -2.736 111.765 114.554 -0.087 0.000 2.978 320 T HA 0.279 4.628 4.350 -0.001 0.000 0.262 320 T C 1.924 176.656 174.700 0.054 0.000 1.063 320 T CA 1.136 63.135 62.100 -0.168 0.000 1.140 320 T CB -0.379 68.245 68.868 -0.406 0.000 0.886 320 T HN 0.507 nan 8.240 nan 0.000 0.470 321 A N 1.836 124.729 122.820 0.122 0.000 2.019 321 A HA 0.350 4.669 4.320 -0.001 0.000 0.219 321 A C 2.721 180.438 177.584 0.221 0.000 1.164 321 A CA 1.534 53.711 52.037 0.233 0.000 0.644 321 A CB -1.266 17.826 19.000 0.154 0.000 0.805 321 A HN 0.718 nan 8.150 nan 0.000 0.449 322 A N -0.170 122.712 122.820 0.104 0.000 2.076 322 A HA -0.037 4.282 4.320 -0.001 0.000 0.220 322 A C 1.981 179.565 177.584 -0.000 0.000 1.160 322 A CA 1.313 53.384 52.037 0.056 0.000 0.653 322 A CB -0.592 18.430 19.000 0.037 0.000 0.801 322 A HN 0.509 nan 8.150 nan 0.000 0.455 323 L N -2.246 118.929 121.223 -0.081 0.000 2.265 323 L HA -0.122 4.218 4.340 -0.001 0.000 0.215 323 L C 1.485 178.076 176.870 -0.464 0.000 1.117 323 L CA 0.955 55.604 54.840 -0.320 0.000 0.782 323 L CB -0.331 41.404 42.059 -0.539 0.000 0.914 323 L HN 0.465 nan 8.230 nan 0.000 0.441 324 F N -0.694 119.257 119.950 0.001 0.000 2.678 324 F HA 0.338 4.864 4.527 -0.001 0.000 0.305 324 F C 1.240 177.043 175.800 0.006 0.000 1.090 324 F CA -0.424 57.580 58.000 0.007 0.000 1.272 324 F CB -0.029 38.976 39.000 0.009 0.000 1.060 324 F HN -0.127 nan 8.300 nan 0.000 0.576 325 A N 0.750 123.646 122.820 0.127 0.000 2.264 325 A HA 0.434 4.753 4.320 -0.001 0.000 0.304 325 A C -0.018 177.593 177.584 0.045 0.000 1.100 325 A CA -0.640 51.447 52.037 0.083 0.000 0.839 325 A CB 0.560 19.597 19.000 0.061 0.000 1.121 325 A HN 0.151 nan 8.150 nan 0.000 0.496 326 K N 0.722 121.145 120.400 0.037 0.000 2.285 326 K HA 0.487 4.807 4.320 -0.001 0.000 0.286 326 K C 0.377 176.986 176.600 0.016 0.000 1.072 326 K CA 0.887 57.189 56.287 0.024 0.000 0.913 326 K CB 0.043 32.557 32.500 0.023 0.000 1.067 326 K HN 1.689 nan 8.250 nan 0.000 0.479 327 G N 1.929 110.736 108.800 0.011 0.000 2.566 327 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.599 327 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.599 327 G C -0.927 173.978 174.900 0.008 0.000 1.292 327 G CA -0.928 44.177 45.100 0.008 0.000 0.922 327 G HN 0.496 nan 8.290 nan 0.000 0.514 328 T N 1.489 116.048 114.554 0.008 0.000 2.767 328 T HA 0.625 4.974 4.350 -0.001 0.000 0.288 328 T C 0.384 175.091 174.700 0.012 0.000 0.963 328 T CA 0.313 62.419 62.100 0.010 0.000 1.019 328 T CB 1.263 70.138 68.868 0.011 0.000 0.923 328 T HN 0.708 nan 8.240 nan 0.000 0.468 329 T N 3.567 118.132 114.554 0.018 0.000 2.837 329 T HA 0.512 4.862 4.350 -0.001 0.000 0.285 329 T C 0.014 174.731 174.700 0.027 0.000 0.984 329 T CA -0.426 61.686 62.100 0.021 0.000 1.049 329 T CB 0.926 69.811 68.868 0.028 0.000 0.947 329 T HN 0.506 nan 8.240 nan 0.000 0.472 330 T N 4.155 118.718 114.554 0.016 0.000 2.840 330 T HA 0.514 4.864 4.350 -0.001 0.000 0.287 330 T C -0.550 174.152 174.700 0.005 0.000 0.991 330 T CA -0.611 61.500 62.100 0.018 0.000 0.964 330 T CB 0.566 69.422 68.868 -0.020 0.000 0.954 330 T HN 0.331 nan 8.240 nan 0.000 0.438 331 L N 3.998 125.223 121.223 0.003 0.000 2.305 331 L HA 0.628 4.968 4.340 -0.001 0.000 0.284 331 L C 0.412 177.242 176.870 -0.067 0.000 1.013 331 L CA -0.870 53.941 54.840 -0.049 0.000 0.819 331 L CB 1.378 43.379 42.059 -0.097 0.000 1.227 331 L HN 0.390 nan 8.230 nan 0.000 0.417 332 R N 1.637 122.103 120.500 -0.056 0.000 2.902 332 R HA 0.382 4.722 4.340 -0.001 0.000 0.258 332 R C -0.003 176.265 176.300 -0.053 0.000 1.071 332 R CA -1.106 54.977 56.100 -0.028 0.000 1.024 332 R CB 0.828 31.108 30.300 -0.033 0.000 1.184 332 R HN 0.589 nan 8.270 nan 0.000 0.492 333 N N 1.169 119.863 118.700 -0.011 0.000 2.738 333 N HA -0.150 4.589 4.740 -0.001 0.000 0.249 333 N C -0.599 174.873 175.510 -0.063 0.000 1.047 333 N CA 0.682 53.733 53.050 0.001 0.000 0.707 333 N CB -0.851 37.649 38.487 0.023 0.000 0.937 333 N HN 0.624 nan 8.380 nan 0.000 0.545 334 I N -3.469 116.993 120.570 -0.179 0.000 3.326 334 I HA 0.221 4.391 4.170 -0.001 0.000 0.336 334 I C 1.244 177.193 176.117 -0.279 0.000 1.543 334 I CA -0.888 60.189 61.300 -0.371 0.000 1.013 334 I CB -0.225 37.164 38.000 -1.019 0.000 1.468 334 I HN 0.043 nan 8.210 nan 0.000 0.515 335 Y N 4.000 124.205 120.300 -0.159 0.000 2.207 335 Y HA -0.314 4.236 4.550 -0.001 0.000 0.287 335 Y C 2.424 178.309 175.900 -0.026 0.000 1.156 335 Y CA 2.512 60.531 58.100 -0.135 0.000 1.182 335 Y CB -0.089 38.306 38.460 -0.109 0.000 0.979 335 Y HN 0.617 nan 8.280 nan 0.000 0.521 336 N N -0.935 117.776 118.700 0.019 0.000 2.348 336 N HA -0.265 4.475 4.740 -0.001 0.000 0.185 336 N C 1.328 176.877 175.510 0.065 0.000 1.019 336 N CA 1.580 54.657 53.050 0.045 0.000 0.880 336 N CB -1.482 37.064 38.487 0.099 0.000 0.965 336 N HN 0.421 nan 8.380 nan 0.000 0.437 337 W N 1.646 122.830 121.300 -0.193 0.000 2.364 337 W HA 0.037 4.697 4.660 -0.001 0.000 0.281 337 W C 2.109 178.493 176.519 -0.226 0.000 1.219 337 W CA 0.507 57.744 57.345 -0.178 0.000 1.220 337 W CB -0.396 28.968 29.460 -0.159 0.000 1.127 337 W HN 0.213 nan 8.180 nan 0.000 0.556 338 R N -0.117 120.289 120.500 -0.158 0.000 2.235 338 R HA -0.044 4.296 4.340 -0.001 0.000 0.213 338 R C 1.464 177.697 176.300 -0.112 0.000 1.059 338 R CA 1.420 57.389 56.100 -0.218 0.000 0.997 338 R CB -0.529 29.461 30.300 -0.516 0.000 0.884 338 R HN 0.213 nan 8.270 nan 0.000 0.462 339 V N -2.319 117.552 119.914 -0.072 0.000 3.214 339 V HA 0.247 4.367 4.120 -0.001 0.000 0.330 339 V C 0.509 176.604 176.094 0.002 0.000 1.403 339 V CA -0.262 62.040 62.300 0.003 0.000 1.143 339 V CB -0.217 31.640 31.823 0.057 0.000 1.098 339 V HN -0.001 nan 8.190 nan 0.000 0.463 340 K N 0.400 120.786 120.400 -0.024 0.000 2.617 340 K HA 0.421 4.740 4.320 -0.001 0.000 0.298 340 K C 1.146 177.733 176.600 -0.022 0.000 0.984 340 K CA -0.117 56.149 56.287 -0.035 0.000 1.299 340 K CB 0.328 32.786 32.500 -0.069 0.000 1.608 340 K HN 0.012 nan 8.250 nan 0.000 0.730 341 E N 0.315 120.505 120.200 -0.017 0.000 2.187 341 E HA -0.150 4.199 4.350 -0.001 0.000 0.199 341 E C 0.529 177.141 176.600 0.020 0.000 1.004 341 E CA 1.328 57.739 56.400 0.018 0.000 0.813 341 E CB 0.078 29.825 29.700 0.077 0.000 0.736 341 E HN 0.340 nan 8.360 nan 0.000 0.468 342 T N -1.692 112.856 114.554 -0.011 0.000 2.731 342 T HA 0.110 4.459 4.350 -0.001 0.000 0.300 342 T C -1.943 172.736 174.700 -0.036 0.000 1.283 342 T CA -0.889 61.216 62.100 0.008 0.000 1.005 342 T CB 1.274 70.167 68.868 0.042 0.000 1.420 342 T HN -0.113 nan 8.240 nan 0.000 0.503 343 D N 1.148 121.541 120.400 -0.012 0.000 2.359 343 D HA 0.226 4.866 4.640 -0.001 0.000 0.250 343 D C 1.119 177.395 176.300 -0.040 0.000 1.264 343 D CA -0.031 53.961 54.000 -0.013 0.000 0.911 343 D CB 0.624 41.437 40.800 0.021 0.000 1.056 343 D HN 0.420 nan 8.370 nan 0.000 0.499 344 R N 2.729 123.186 120.500 -0.071 0.000 2.189 344 R HA 0.030 4.370 4.340 -0.001 0.000 0.218 344 R C 1.959 178.306 176.300 0.079 0.000 1.074 344 R CA 0.493 56.493 56.100 -0.165 0.000 0.991 344 R CB 0.239 30.243 30.300 -0.493 0.000 0.883 344 R HN 0.469 nan 8.270 nan 0.000 0.457 345 L N -0.543 120.836 121.223 0.259 0.000 2.044 345 L HA -0.143 4.197 4.340 -0.001 0.000 0.205 345 L C 2.159 179.093 176.870 0.105 0.000 1.075 345 L CA 1.081 56.077 54.840 0.261 0.000 0.747 345 L CB -0.326 41.785 42.059 0.085 0.000 0.903 345 L HN 0.137 nan 8.230 nan 0.000 0.435 346 F N 0.718 120.638 119.950 -0.050 0.000 2.102 346 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 346 F C 2.399 178.110 175.800 -0.147 0.000 1.105 346 F CA 1.343 59.300 58.000 -0.072 0.000 1.239 346 F CB -0.384 38.578 39.000 -0.063 0.000 0.991 346 F HN -0.005 nan 8.300 nan 0.000 0.474 347 A N 0.318 122.899 122.820 -0.399 0.000 1.877 347 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 347 A C 2.217 179.503 177.584 -0.497 0.000 1.186 347 A CA 2.025 53.549 52.037 -0.855 0.000 0.620 347 A CB -1.000 17.218 19.000 -1.303 0.000 0.822 347 A HN 0.524 nan 8.150 nan 0.000 0.443 348 M N 0.309 119.767 119.600 -0.237 0.000 2.117 348 M HA -0.036 4.444 4.480 -0.001 0.000 0.262 348 M C 2.127 178.435 176.300 0.013 0.000 1.065 348 M CA 1.798 57.098 55.300 -0.000 0.000 1.114 348 M CB -0.658 32.012 32.600 0.116 0.000 1.361 348 M HN 0.372 nan 8.290 nan 0.000 0.408 349 A N -1.213 121.566 122.820 -0.068 0.000 1.902 349 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 349 A C 2.201 179.698 177.584 -0.145 0.000 1.181 349 A CA 2.296 54.289 52.037 -0.073 0.000 0.623 349 A CB -1.417 17.532 19.000 -0.084 0.000 0.818 349 A HN 0.570 nan 8.150 nan 0.000 0.443 350 T N 0.173 114.530 114.554 -0.329 0.000 2.684 350 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 350 T C 1.793 176.379 174.700 -0.190 0.000 1.036 350 T CA 1.587 63.492 62.100 -0.325 0.000 1.148 350 T CB -0.242 68.300 68.868 -0.543 0.000 0.863 350 T HN 0.493 nan 8.240 nan 0.000 0.436 351 E N 1.090 121.163 120.200 -0.212 0.000 2.152 351 E HA 0.073 4.423 4.350 -0.001 0.000 0.192 351 E C 2.342 178.912 176.600 -0.051 0.000 0.983 351 E CA 0.447 56.671 56.400 -0.294 0.000 0.818 351 E CB -0.490 28.723 29.700 -0.810 0.000 0.758 351 E HN 0.455 nan 8.360 nan 0.000 0.467 352 L N 0.480 121.805 121.223 0.170 0.000 2.083 352 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 352 L C 2.563 179.480 176.870 0.079 0.000 1.083 352 L CA 1.157 56.134 54.840 0.228 0.000 0.752 352 L CB -0.273 41.880 42.059 0.156 0.000 0.899 352 L HN 0.041 nan 8.230 nan 0.000 0.433 353 R N 0.014 120.524 120.500 0.016 0.000 2.148 353 R HA -0.142 4.197 4.340 -0.001 0.000 0.227 353 R C 2.186 178.479 176.300 -0.013 0.000 1.103 353 R CA 0.961 57.058 56.100 -0.005 0.000 0.983 353 R CB -0.158 30.128 30.300 -0.023 0.000 0.874 353 R HN 0.325 nan 8.270 nan 0.000 0.451 354 K N 0.447 120.828 120.400 -0.031 0.000 2.209 354 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 354 K C 1.695 178.275 176.600 -0.034 0.000 1.048 354 K CA 1.313 57.571 56.287 -0.048 0.000 0.940 354 K CB 0.176 32.616 32.500 -0.100 0.000 0.729 354 K HN 0.164 nan 8.250 nan 0.000 0.451 355 V N -3.735 116.177 119.914 -0.003 0.000 3.596 355 V HA 0.394 4.514 4.120 -0.001 0.000 0.289 355 V C 0.913 177.002 176.094 -0.008 0.000 1.336 355 V CA 0.456 62.755 62.300 -0.002 0.000 1.137 355 V CB 0.009 31.851 31.823 0.032 0.000 0.966 355 V HN 0.369 nan 8.190 nan 0.000 0.428 356 G N -0.405 108.392 108.800 -0.005 0.000 2.231 356 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.206 356 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.206 356 G C 0.448 175.340 174.900 -0.013 0.000 0.996 356 G CA 0.023 45.117 45.100 -0.009 0.000 0.645 356 G HN 1.480 nan 8.290 nan 0.000 0.498 357 A N 0.271 123.084 122.820 -0.013 0.000 2.386 357 A HA 0.610 4.930 4.320 -0.001 0.000 0.248 357 A C 0.390 177.974 177.584 -0.001 0.000 1.082 357 A CA 0.660 52.689 52.037 -0.012 0.000 0.789 357 A CB 0.472 19.466 19.000 -0.010 0.000 1.025 357 A HN 0.580 nan 8.150 nan 0.000 0.490 358 E N 1.101 121.302 120.200 0.002 0.000 2.174 358 E HA 0.521 4.871 4.350 -0.001 0.000 0.282 358 E C -1.497 175.113 176.600 0.017 0.000 0.992 358 E CA -0.375 56.031 56.400 0.010 0.000 0.803 358 E CB 0.921 30.627 29.700 0.011 0.000 1.090 358 E HN 0.369 nan 8.360 nan 0.000 0.396 359 V N 4.369 124.294 119.914 0.019 0.000 2.638 359 V HA 0.256 4.375 4.120 -0.001 0.000 0.306 359 V C -0.525 175.585 176.094 0.027 0.000 1.052 359 V CA -0.869 61.446 62.300 0.025 0.000 0.885 359 V CB 1.765 33.599 31.823 0.018 0.000 0.999 359 V HN 0.748 nan 8.190 nan 0.000 0.424 360 E N 3.450 123.676 120.200 0.044 0.000 2.113 360 E HA 0.290 4.639 4.350 -0.001 0.000 0.273 360 E C -0.454 176.136 176.600 -0.016 0.000 0.924 360 E CA -0.437 55.988 56.400 0.043 0.000 0.764 360 E CB 1.150 30.916 29.700 0.110 0.000 1.104 360 E HN 0.785 nan 8.360 nan 0.000 0.406 361 E N 4.085 124.253 120.200 -0.054 0.000 1.996 361 E HA 0.238 4.587 4.350 -0.001 0.000 0.280 361 E C -0.240 176.202 176.600 -0.263 0.000 1.092 361 E CA -0.409 55.921 56.400 -0.116 0.000 0.862 361 E CB 0.500 30.182 29.700 -0.030 0.000 1.066 361 E HN 0.674 nan 8.360 nan 0.000 0.396 362 G N 2.139 110.536 108.800 -0.671 0.000 2.562 362 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.275 362 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.275 362 G C 0.519 175.121 174.900 -0.496 0.000 1.196 362 G CA -0.260 44.156 45.100 -1.139 0.000 0.908 362 G HN 0.785 nan 8.290 nan 0.000 0.524 363 H N -0.389 118.505 119.070 -0.294 0.000 2.387 363 H HA -0.112 4.443 4.556 -0.001 0.000 0.299 363 H C 1.084 176.458 175.328 0.077 0.000 1.099 363 H CA 2.276 58.312 56.048 -0.021 0.000 1.315 363 H CB 0.388 30.191 29.762 0.068 0.000 1.380 363 H HN 0.509 nan 8.280 nan 0.000 0.513 364 D N -1.886 118.475 120.400 -0.064 0.000 2.692 364 D HA 0.087 4.727 4.640 -0.001 0.000 0.290 364 D C -0.649 175.655 176.300 0.006 0.000 1.455 364 D CA -0.499 53.491 54.000 -0.016 0.000 0.796 364 D CB -0.985 39.907 40.800 0.153 0.000 1.131 364 D HN 0.501 nan 8.370 nan 0.000 0.467 365 Y N -1.806 118.426 120.300 -0.114 0.000 2.689 365 Y HA 0.682 5.231 4.550 -0.001 0.000 0.333 365 Y C -2.017 173.805 175.900 -0.130 0.000 1.208 365 Y CA -1.769 56.236 58.100 -0.158 0.000 1.055 365 Y CB 1.300 39.710 38.460 -0.083 0.000 1.304 365 Y HN -0.066 nan 8.280 nan 0.000 0.455 366 I N 2.137 122.742 120.570 0.059 0.000 2.569 366 I HA 0.569 4.738 4.170 -0.001 0.000 0.290 366 I C -1.473 174.737 176.117 0.154 0.000 1.088 366 I CA -1.011 60.308 61.300 0.033 0.000 1.047 366 I CB 1.832 39.822 38.000 -0.017 0.000 1.237 366 I HN 0.893 nan 8.210 nan 0.000 0.421 367 R N 7.874 128.472 120.500 0.163 0.000 2.437 367 R HA 0.707 5.046 4.340 -0.001 0.000 0.310 367 R C -1.842 174.504 176.300 0.077 0.000 0.955 367 R CA -0.513 55.665 56.100 0.130 0.000 0.851 367 R CB 1.314 31.713 30.300 0.165 0.000 1.161 367 R HN 0.627 nan 8.270 nan 0.000 0.446 368 I N 3.369 123.971 120.570 0.054 0.000 2.447 368 I HA 0.259 4.429 4.170 -0.001 0.000 0.287 368 I C -0.596 175.534 176.117 0.020 0.000 1.023 368 I CA -0.611 60.711 61.300 0.036 0.000 1.083 368 I CB 2.476 40.496 38.000 0.035 0.000 1.245 368 I HN 0.538 nan 8.210 nan 0.000 0.434 369 T N 7.307 121.869 114.554 0.013 0.000 2.788 369 T HA 0.370 4.719 4.350 -0.001 0.000 0.296 369 T C -2.462 172.231 174.700 -0.012 0.000 1.009 369 T CA -1.345 60.757 62.100 0.003 0.000 0.949 369 T CB 1.146 70.019 68.868 0.009 0.000 0.946 369 T HN 0.300 nan 8.240 nan 0.000 0.453 370 P HA 0.265 nan 4.420 nan 0.000 0.272 370 P C -2.552 174.720 177.300 -0.046 0.000 1.223 370 P CA -1.389 61.677 63.100 -0.057 0.000 0.784 370 P CB -0.107 31.545 31.700 -0.081 0.000 0.923 371 P HA 0.193 nan 4.420 nan 0.000 0.278 371 P C 0.728 178.005 177.300 -0.038 0.000 1.258 371 P CA -0.225 62.852 63.100 -0.038 0.000 0.811 371 P CB 1.104 32.781 31.700 -0.038 0.000 1.063 372 E N 0.610 120.799 120.200 -0.019 0.000 2.110 372 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 372 E C 0.619 177.212 176.600 -0.013 0.000 0.988 372 E CA 1.602 57.995 56.400 -0.011 0.000 0.804 372 E CB -0.135 29.565 29.700 -0.000 0.000 0.745 372 E HN 0.600 nan 8.360 nan 0.000 0.458 373 K N -0.402 119.989 120.400 -0.015 0.000 2.523 373 K HA 0.451 4.770 4.320 -0.001 0.000 0.257 373 K C -0.716 175.872 176.600 -0.020 0.000 0.932 373 K CA -0.636 55.645 56.287 -0.011 0.000 0.812 373 K CB 1.520 34.028 32.500 0.013 0.000 1.326 373 K HN -0.199 nan 8.250 nan 0.000 0.433 374 L N 2.655 123.859 121.223 -0.032 0.000 2.436 374 L HA 0.274 4.614 4.340 -0.001 0.000 0.265 374 L C 0.355 177.239 176.870 0.022 0.000 1.168 374 L CA -0.578 54.243 54.840 -0.030 0.000 0.815 374 L CB 0.436 42.460 42.059 -0.058 0.000 1.109 374 L HN 0.844 nan 8.230 nan 0.000 0.462 375 N N 0.793 119.512 118.700 0.031 0.000 2.402 375 N HA 0.298 5.038 4.740 -0.001 0.000 0.294 375 N C -0.889 174.680 175.510 0.099 0.000 1.203 375 N CA -0.740 52.356 53.050 0.077 0.000 0.838 375 N CB 1.908 40.436 38.487 0.068 0.000 1.306 375 N HN 0.333 nan 8.380 nan 0.000 0.510 376 F N 0.788 120.752 119.950 0.024 0.000 2.518 376 F HA 0.433 4.960 4.527 -0.001 0.000 0.359 376 F C -0.173 175.640 175.800 0.021 0.000 1.118 376 F CA 0.050 58.067 58.000 0.027 0.000 1.287 376 F CB 0.398 39.410 39.000 0.019 0.000 1.132 376 F HN 0.746 nan 8.300 nan 0.000 0.587 377 A N 4.658 126.747 122.820 -1.219 0.000 2.606 377 A HA 0.440 4.759 4.320 -0.001 0.000 0.293 377 A C -1.359 175.591 177.584 -1.057 0.000 1.082 377 A CA -0.840 50.694 52.037 -0.839 0.000 0.685 377 A CB 1.204 19.995 19.000 -0.347 0.000 1.284 377 A HN 0.768 nan 8.150 nan 0.000 0.408 378 E N 1.867 121.769 120.200 -0.497 0.000 2.081 378 E HA 0.440 4.789 4.350 -0.001 0.000 0.276 378 E C -0.875 175.587 176.600 -0.230 0.000 0.950 378 E CA -0.558 55.684 56.400 -0.264 0.000 0.776 378 E CB 0.445 30.116 29.700 -0.048 0.000 1.094 378 E HN 0.482 nan 8.360 nan 0.000 0.402 379 I N 3.571 124.000 120.570 -0.236 0.000 2.371 379 I HA 0.219 4.389 4.170 -0.001 0.000 0.290 379 I C 0.610 176.601 176.117 -0.210 0.000 1.028 379 I CA -0.399 60.735 61.300 -0.277 0.000 1.345 379 I CB 0.583 38.388 38.000 -0.326 0.000 1.407 379 I HN 0.529 nan 8.210 nan 0.000 0.501 380 A N 4.733 127.422 122.820 -0.218 0.000 2.363 380 A HA 0.483 4.803 4.320 -0.001 0.000 0.270 380 A C 0.956 178.470 177.584 -0.116 0.000 1.121 380 A CA -0.203 51.690 52.037 -0.239 0.000 0.800 380 A CB 0.161 18.918 19.000 -0.406 0.000 1.052 380 A HN 0.847 nan 8.150 nan 0.000 0.493 381 T N -1.844 112.657 114.554 -0.087 0.000 3.044 381 T HA 0.224 4.573 4.350 -0.001 0.000 0.260 381 T C 0.119 174.968 174.700 0.249 0.000 1.019 381 T CA 0.408 62.574 62.100 0.110 0.000 0.921 381 T CB -0.678 68.218 68.868 0.046 0.000 1.053 381 T HN 0.821 nan 8.240 nan 0.000 0.533 382 Y N 2.300 122.578 120.300 -0.037 0.000 3.721 382 Y HA -0.278 4.272 4.550 -0.001 0.000 0.218 382 Y C 0.597 176.498 175.900 0.002 0.000 1.188 382 Y CA 0.358 58.451 58.100 -0.011 0.000 1.607 382 Y CB -3.059 35.396 38.460 -0.009 0.000 1.496 382 Y HN 0.361 nan 8.280 nan 0.000 0.626 383 N N -0.306 118.452 118.700 0.097 0.000 2.708 383 N HA -0.217 4.522 4.740 -0.001 0.000 0.249 383 N C -0.679 174.898 175.510 0.112 0.000 1.097 383 N CA 1.613 54.713 53.050 0.083 0.000 0.710 383 N CB -0.560 37.966 38.487 0.065 0.000 1.032 383 N HN 0.679 nan 8.380 nan 0.000 0.551 384 D N -0.618 119.863 120.400 0.134 0.000 2.454 384 D HA 0.163 4.802 4.640 -0.001 0.000 0.247 384 D C 1.423 177.804 176.300 0.135 0.000 1.129 384 D CA -0.585 53.508 54.000 0.155 0.000 0.877 384 D CB 0.313 41.157 40.800 0.073 0.000 1.082 384 D HN 0.423 nan 8.370 nan 0.000 0.537 385 H N 2.635 121.681 119.070 -0.041 0.000 2.362 385 H HA -0.181 4.374 4.556 -0.001 0.000 0.294 385 H C 1.278 176.496 175.328 -0.183 0.000 1.113 385 H CA 1.235 57.228 56.048 -0.091 0.000 1.253 385 H CB 0.131 29.853 29.762 -0.066 0.000 1.363 385 H HN 0.223 nan 8.280 nan 0.000 0.494 386 R N -0.181 119.975 120.500 -0.574 0.000 2.148 386 R HA -0.020 4.320 4.340 -0.001 0.000 0.223 386 R C 2.167 178.303 176.300 -0.273 0.000 1.088 386 R CA 1.067 56.869 56.100 -0.496 0.000 0.985 386 R CB -0.009 29.975 30.300 -0.527 0.000 0.880 386 R HN 0.402 nan 8.270 nan 0.000 0.451 387 M N 0.183 119.695 119.600 -0.147 0.000 2.132 387 M HA -0.056 4.424 4.480 -0.001 0.000 0.263 387 M C 2.408 178.759 176.300 0.085 0.000 1.065 387 M CA 1.403 56.717 55.300 0.024 0.000 1.122 387 M CB -0.877 31.744 32.600 0.035 0.000 1.365 387 M HN 0.138 nan 8.290 nan 0.000 0.411 388 A N 0.115 122.923 122.820 -0.021 0.000 1.877 388 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 388 A C 2.223 179.704 177.584 -0.171 0.000 1.186 388 A CA 1.593 53.640 52.037 0.017 0.000 0.620 388 A CB -0.540 18.500 19.000 0.066 0.000 0.822 388 A HN 0.482 nan 8.150 nan 0.000 0.443 389 M N -1.161 118.065 119.600 -0.624 0.000 2.175 389 M HA -0.148 4.331 4.480 -0.001 0.000 0.264 389 M C 2.382 178.244 176.300 -0.731 0.000 1.063 389 M CA 1.169 55.705 55.300 -1.273 0.000 1.119 389 M CB -0.656 30.500 32.600 -2.407 0.000 1.377 389 M HN 0.536 nan 8.290 nan 0.000 0.415 390 C N -0.121 118.960 119.300 -0.365 0.000 2.429 390 C HA -0.139 4.321 4.460 -0.001 0.000 0.277 390 C C 2.442 177.300 174.990 -0.219 0.000 1.262 390 C CA 0.743 59.672 59.018 -0.147 0.000 1.733 390 C CB -1.082 26.566 27.740 -0.153 0.000 2.010 390 C HN 0.443 nan 8.230 nan 0.000 0.483 391 F N 1.997 121.915 119.950 -0.054 0.000 2.661 391 F HA -0.077 4.449 4.527 -0.001 0.000 0.298 391 F C 2.592 178.431 175.800 0.065 0.000 1.137 391 F CA 1.183 59.189 58.000 0.010 0.000 1.454 391 F CB -0.403 38.589 39.000 -0.013 0.000 1.103 391 F HN 0.284 nan 8.300 nan 0.000 0.577 392 S N 0.260 116.062 115.700 0.171 0.000 2.419 392 S HA -0.181 4.288 4.470 -0.001 0.000 0.233 392 S C 1.857 176.568 174.600 0.185 0.000 1.016 392 S CA 0.937 59.286 58.200 0.250 0.000 0.974 392 S CB -0.871 62.540 63.200 0.351 0.000 0.786 392 S HN 0.479 nan 8.310 nan 0.000 0.492 393 L N 1.112 122.406 121.223 0.119 0.000 2.362 393 L HA 0.011 4.351 4.340 -0.001 0.000 0.219 393 L C 2.378 179.385 176.870 0.228 0.000 1.134 393 L CA 0.398 55.311 54.840 0.122 0.000 0.807 393 L CB -0.714 41.403 42.059 0.096 0.000 0.927 393 L HN 0.251 nan 8.230 nan 0.000 0.447 394 V N 0.548 120.598 119.914 0.227 0.000 2.594 394 V HA -0.262 3.858 4.120 -0.001 0.000 0.253 394 V C 2.604 178.871 176.094 0.288 0.000 1.069 394 V CA 1.687 64.157 62.300 0.283 0.000 1.082 394 V CB -0.715 31.217 31.823 0.183 0.000 0.680 394 V HN 0.523 nan 8.190 nan 0.000 0.469 395 A N -0.542 122.402 122.820 0.207 0.000 2.239 395 A HA 0.084 4.403 4.320 -0.001 0.000 0.209 395 A C 1.538 179.204 177.584 0.136 0.000 1.171 395 A CA 0.604 52.742 52.037 0.167 0.000 0.768 395 A CB -0.490 18.596 19.000 0.142 0.000 0.790 395 A HN 0.555 nan 8.150 nan 0.000 0.478 396 L N 1.259 122.550 121.223 0.114 0.000 2.939 396 L HA 0.159 4.499 4.340 -0.001 0.000 0.239 396 L C 0.709 177.619 176.870 0.068 0.000 1.325 396 L CA -0.062 54.758 54.840 -0.035 0.000 1.170 396 L CB -0.688 41.189 42.059 -0.304 0.000 1.538 396 L HN 0.513 nan 8.230 nan 0.000 0.452 397 S N -3.637 112.194 115.700 0.219 0.000 2.998 397 S HA 0.362 4.831 4.470 -0.001 0.000 0.321 397 S C 0.161 174.860 174.600 0.164 0.000 1.171 397 S CA -0.793 57.578 58.200 0.286 0.000 0.882 397 S CB 1.411 64.828 63.200 0.361 0.000 1.301 397 S HN 0.048 nan 8.310 nan 0.000 0.629 398 D N 0.936 121.421 120.400 0.141 0.000 2.340 398 D HA 0.202 4.841 4.640 -0.001 0.000 0.220 398 D C 0.264 176.627 176.300 0.105 0.000 1.039 398 D CA 0.722 54.784 54.000 0.102 0.000 0.866 398 D CB 0.437 41.286 40.800 0.082 0.000 0.913 398 D HN 0.498 nan 8.370 nan 0.000 0.523 399 T N 1.333 115.965 114.554 0.130 0.000 2.856 399 T HA 0.401 4.750 4.350 -0.001 0.000 0.283 399 T C -2.699 172.107 174.700 0.177 0.000 1.008 399 T CA -2.256 59.935 62.100 0.150 0.000 0.997 399 T CB 2.226 71.192 68.868 0.163 0.000 0.992 399 T HN -0.223 nan 8.240 nan 0.000 0.454 400 P HA 0.447 nan 4.420 nan 0.000 0.277 400 P C -1.136 176.338 177.300 0.290 0.000 1.271 400 P CA -0.506 62.733 63.100 0.231 0.000 0.795 400 P CB 0.961 32.794 31.700 0.221 0.000 1.101 401 V N -0.616 119.421 119.914 0.205 0.000 2.971 401 V HA 0.444 4.563 4.120 -0.001 0.000 0.309 401 V C -1.001 175.131 176.094 0.065 0.000 1.130 401 V CA -0.356 61.958 62.300 0.023 0.000 0.964 401 V CB 2.420 34.263 31.823 0.034 0.000 1.029 401 V HN 0.550 nan 8.190 nan 0.000 0.427 402 T N 7.266 121.775 114.554 -0.075 0.000 2.779 402 T HA 0.599 4.948 4.350 -0.001 0.000 0.280 402 T C -0.597 174.069 174.700 -0.057 0.000 0.987 402 T CA -0.246 61.871 62.100 0.027 0.000 0.966 402 T CB 0.838 69.812 68.868 0.176 0.000 0.933 402 T HN 0.453 nan 8.240 nan 0.000 0.442 403 I N 4.355 124.898 120.570 -0.044 0.000 2.339 403 I HA 0.312 4.482 4.170 -0.001 0.000 0.290 403 I C -0.245 175.839 176.117 -0.054 0.000 0.994 403 I CA -0.927 60.350 61.300 -0.038 0.000 1.191 403 I CB 1.107 39.112 38.000 0.008 0.000 1.343 403 I HN 0.346 nan 8.210 nan 0.000 0.458 404 L N 5.460 126.649 121.223 -0.055 0.000 2.417 404 L HA 0.176 4.515 4.340 -0.001 0.000 0.268 404 L C 0.727 177.578 176.870 -0.030 0.000 1.158 404 L CA 0.477 55.285 54.840 -0.053 0.000 0.819 404 L CB -0.315 41.699 42.059 -0.076 0.000 1.112 404 L HN 0.626 nan 8.230 nan 0.000 0.458 405 D N 2.145 122.530 120.400 -0.025 0.000 2.735 405 D HA -0.155 4.484 4.640 -0.001 0.000 0.235 405 D C -1.484 174.837 176.300 0.035 0.000 1.175 405 D CA 0.601 54.601 54.000 -0.000 0.000 0.683 405 D CB 0.014 40.814 40.800 0.000 0.000 1.008 405 D HN 0.470 nan 8.370 nan 0.000 0.416 406 P HA -0.194 nan 4.420 nan 0.000 0.219 406 P C 1.087 178.511 177.300 0.207 0.000 1.146 406 P CA 0.997 64.163 63.100 0.110 0.000 0.808 406 P CB 0.093 31.707 31.700 -0.143 0.000 0.779 407 K N -0.123 120.346 120.400 0.116 0.000 2.515 407 K HA -0.064 4.256 4.320 -0.001 0.000 0.196 407 K C 2.121 178.785 176.600 0.107 0.000 1.038 407 K CA 1.096 57.453 56.287 0.117 0.000 0.967 407 K CB -0.711 31.833 32.500 0.073 0.000 0.780 407 K HN 0.346 nan 8.250 nan 0.000 0.483 408 C N 0.117 119.478 119.300 0.102 0.000 2.437 408 C HA -0.045 4.415 4.460 -0.001 0.000 0.283 408 C C 2.644 177.696 174.990 0.103 0.000 1.424 408 C CA 0.765 59.837 59.018 0.089 0.000 1.782 408 C CB -1.618 26.174 27.740 0.086 0.000 1.833 408 C HN 0.457 nan 8.230 nan 0.000 0.532 409 T N -0.648 113.974 114.554 0.113 0.000 2.977 409 T HA 0.020 4.369 4.350 -0.001 0.000 0.271 409 T C 1.865 176.634 174.700 0.114 0.000 1.105 409 T CA 1.425 63.573 62.100 0.079 0.000 1.116 409 T CB -0.608 68.235 68.868 -0.042 0.000 0.878 409 T HN 0.798 nan 8.240 nan 0.000 0.509 410 A N 1.498 124.379 122.820 0.101 0.000 2.178 410 A HA 0.010 4.329 4.320 -0.001 0.000 0.218 410 A C 2.316 179.919 177.584 0.032 0.000 1.157 410 A CA 1.525 53.615 52.037 0.088 0.000 0.689 410 A CB -0.769 18.274 19.000 0.072 0.000 0.787 410 A HN 0.629 nan 8.150 nan 0.000 0.465 411 K N -0.363 120.014 120.400 -0.038 0.000 2.063 411 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 411 K C 1.602 178.111 176.600 -0.151 0.000 1.048 411 K CA 1.994 58.175 56.287 -0.176 0.000 0.928 411 K CB -0.060 32.149 32.500 -0.485 0.000 0.713 411 K HN 0.635 nan 8.250 nan 0.000 0.442 412 T N -3.873 110.656 114.554 -0.042 0.000 3.041 412 T HA 0.166 4.515 4.350 -0.001 0.000 0.276 412 T C -0.120 174.697 174.700 0.195 0.000 0.948 412 T CA -0.603 61.542 62.100 0.075 0.000 0.885 412 T CB 0.452 69.425 68.868 0.175 0.000 1.175 412 T HN 0.040 nan 8.240 nan 0.000 0.529 413 F N 1.940 121.927 119.950 0.061 0.000 3.159 413 F HA 0.471 4.997 4.527 -0.001 0.000 0.394 413 F C -2.820 173.037 175.800 0.095 0.000 1.214 413 F CA -2.991 55.065 58.000 0.094 0.000 1.241 413 F CB 1.762 40.833 39.000 0.118 0.000 2.238 413 F HN -0.194 nan 8.300 nan 0.000 0.658 414 P HA -0.124 nan 4.420 nan 0.000 0.216 414 P C 0.631 178.050 177.300 0.198 0.000 1.153 414 P CA 1.596 64.827 63.100 0.218 0.000 0.858 414 P CB 0.366 32.162 31.700 0.160 0.000 0.789 415 D N -2.711 117.855 120.400 0.275 0.000 2.336 415 D HA -0.016 4.624 4.640 -0.001 0.000 0.228 415 D C 1.316 177.533 176.300 -0.138 0.000 1.120 415 D CA -0.170 53.914 54.000 0.141 0.000 0.839 415 D CB -0.794 40.129 40.800 0.205 0.000 0.932 415 D HN 0.178 nan 8.370 nan 0.000 0.509 416 Y N 0.794 120.709 120.300 -0.642 0.000 2.069 416 Y HA -0.339 4.211 4.550 -0.001 0.000 0.278 416 Y C 1.567 177.075 175.900 -0.653 0.000 1.175 416 Y CA 1.762 59.130 58.100 -1.221 0.000 1.134 416 Y CB -0.411 37.244 38.460 -1.343 0.000 0.965 416 Y HN -0.085 nan 8.280 nan 0.000 0.498 417 F N 0.316 120.066 119.950 -0.334 0.000 2.234 417 F HA -0.093 4.434 4.527 -0.001 0.000 0.299 417 F C 2.441 178.089 175.800 -0.254 0.000 1.087 417 F CA 1.571 59.391 58.000 -0.299 0.000 1.340 417 F CB -0.762 38.198 39.000 -0.067 0.000 1.031 417 F HN 0.144 nan 8.300 nan 0.000 0.500 418 E N 0.276 120.448 120.200 -0.045 0.000 2.072 418 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 418 E C 2.010 178.537 176.600 -0.122 0.000 0.985 418 E CA 1.404 57.777 56.400 -0.045 0.000 0.801 418 E CB -0.305 29.391 29.700 -0.008 0.000 0.750 418 E HN 0.249 nan 8.360 nan 0.000 0.452 419 Q N -0.186 119.490 119.800 -0.207 0.000 2.079 419 Q HA -0.089 4.251 4.340 -0.001 0.000 0.200 419 Q C 2.301 178.103 176.000 -0.331 0.000 0.974 419 Q CA 1.105 56.746 55.803 -0.269 0.000 0.840 419 Q CB -0.519 28.093 28.738 -0.210 0.000 0.898 419 Q HN 0.350 nan 8.270 nan 0.000 0.430 420 L N 0.797 121.829 121.223 -0.319 0.000 2.046 420 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 420 L C 2.106 178.923 176.870 -0.089 0.000 1.077 420 L CA 2.076 56.830 54.840 -0.143 0.000 0.747 420 L CB -0.783 41.095 42.059 -0.302 0.000 0.896 420 L HN 0.116 nan 8.230 nan 0.000 0.432 421 A N -0.404 122.365 122.820 -0.086 0.000 1.972 421 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 421 A C 2.521 180.070 177.584 -0.058 0.000 1.169 421 A CA 1.569 53.582 52.037 -0.040 0.000 0.635 421 A CB -0.694 18.296 19.000 -0.017 0.000 0.810 421 A HN 0.540 nan 8.150 nan 0.000 0.446 422 R N 0.474 120.916 120.500 -0.097 0.000 2.105 422 R HA -0.122 4.217 4.340 -0.001 0.000 0.239 422 R C 1.751 177.994 176.300 -0.094 0.000 1.135 422 R CA 1.959 58.000 56.100 -0.099 0.000 0.967 422 R CB -0.425 29.794 30.300 -0.134 0.000 0.861 422 R HN 0.715 nan 8.270 nan 0.000 0.442 423 I N -1.930 118.576 120.570 -0.106 0.000 3.883 423 I HA 0.220 4.389 4.170 -0.001 0.000 0.326 423 I C -0.202 175.894 176.117 -0.035 0.000 1.283 423 I CA -0.261 60.993 61.300 -0.076 0.000 1.161 423 I CB 0.560 38.509 38.000 -0.085 0.000 1.012 423 I HN -0.158 nan 8.210 nan 0.000 0.421 424 S N 2.902 118.586 115.700 -0.026 0.000 2.481 424 S HA 0.329 4.798 4.470 -0.001 0.000 0.276 424 S C -0.068 174.526 174.600 -0.011 0.000 1.247 424 S CA -0.432 57.764 58.200 -0.007 0.000 1.053 424 S CB 0.544 63.747 63.200 0.005 0.000 0.925 424 S HN 0.316 nan 8.310 nan 0.000 0.491 425 Q N 1.258 121.054 119.800 -0.007 0.000 2.377 425 Q HA 0.566 4.906 4.340 -0.001 0.000 0.271 425 Q C 0.404 176.403 176.000 -0.002 0.000 1.077 425 Q CA -0.724 55.074 55.803 -0.008 0.000 0.820 425 Q CB 1.799 30.530 28.738 -0.012 0.000 1.347 425 Q HN 0.635 nan 8.270 nan 0.000 0.444 426 A N 0.327 123.146 122.820 -0.001 0.000 2.095 426 A HA 0.483 4.802 4.320 -0.001 0.000 0.212 426 A C 0.692 178.277 177.584 0.002 0.000 1.162 426 A CA 1.154 53.193 52.037 0.003 0.000 0.753 426 A CB 0.244 19.245 19.000 0.003 0.000 0.840 426 A HN 0.651 nan 8.150 nan 0.000 0.468 427 A N 0.000 122.819 122.820 -0.001 0.000 2.254 427 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 427 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 427 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 427 A HN 0.000 nan 8.150 nan 0.000 0.486