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 1ker_1_A DATA FIRST_RESID 3 DATA SEQUENCE QFKNIIVTGG AGFIGSNFVH YVYNNHPDVH VTVLDKLTYA GNKANLEAIL DATA SEQUENCE GDRVELVVGD IADAELVDKL AAKADAIVHY AAESHNDNSL NDPSPFIHTN DATA SEQUENCE FIGTYTLLEA ARKYDIRFHH VSTDEVYGDL PLREDLPGHG EGPGEKFTAE DATA SEQUENCE TNYNPSSPYS STKAASDLIV KAWVRSFGVK ATISNCSNNY GPYQHIEKFI DATA SEQUENCE PRQITNILAG IKPKLYGEGK NVRDWIHTND HSTGVWAILT KGRMGETYLI DATA SEQUENCE GADGEKNNKE VLELILEKMG QPKDAYDHVT DRAGHDLRYA IDASKLRDEL DATA SEQUENCE GWTPQFTDFS EGLEETIQWY TDNQDWWKAE KEAVEANYAK TQEVIK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.538 176.000 -0.769 0.000 1.003 3 Q CA 0.000 55.566 55.803 -0.394 0.000 1.022 3 Q CB 0.000 28.436 28.738 -0.504 0.000 1.108 4 F N 0.547 120.512 119.950 0.025 0.000 2.581 4 F HA 0.557 5.084 4.527 -0.000 0.000 0.311 4 F C 0.593 176.450 175.800 0.095 0.000 1.113 4 F CA -0.769 57.255 58.000 0.039 0.000 0.935 4 F CB 1.931 40.934 39.000 0.004 0.000 1.232 4 F HN -0.222 nan 8.300 nan 0.000 0.445 5 K N 0.581 121.134 120.400 0.255 0.000 2.399 5 K HA 0.263 4.583 4.320 -0.000 0.000 0.196 5 K C -0.332 176.395 176.600 0.211 0.000 1.103 5 K CA 0.350 56.755 56.287 0.195 0.000 0.986 5 K CB 0.520 33.092 32.500 0.120 0.000 0.952 5 K HN 0.460 nan 8.250 nan 0.000 0.541 6 N N 1.739 120.567 118.700 0.214 0.000 2.727 6 N HA 0.223 4.962 4.740 -0.000 0.000 0.252 6 N C -0.555 175.065 175.510 0.182 0.000 1.283 6 N CA -0.196 52.981 53.050 0.211 0.000 0.782 6 N CB 1.552 40.119 38.487 0.133 0.000 1.199 6 N HN 0.151 nan 8.380 nan 0.000 0.520 7 I N -1.544 119.135 120.570 0.181 0.000 2.498 7 I HA 0.614 4.784 4.170 -0.000 0.000 0.301 7 I C -0.301 175.879 176.117 0.105 0.000 0.984 7 I CA -0.792 60.577 61.300 0.115 0.000 1.204 7 I CB 1.345 39.420 38.000 0.126 0.000 1.362 7 I HN 0.040 nan 8.210 nan 0.000 0.471 8 I N 5.419 126.029 120.570 0.066 0.000 2.359 8 I HA 0.338 4.508 4.170 -0.000 0.000 0.294 8 I C -0.619 175.548 176.117 0.082 0.000 0.987 8 I CA -0.857 60.481 61.300 0.064 0.000 1.225 8 I CB 1.913 39.936 38.000 0.039 0.000 1.366 8 I HN 0.368 nan 8.210 nan 0.000 0.466 9 V N 5.143 125.124 119.914 0.111 0.000 2.304 9 V HA 0.196 4.315 4.120 -0.000 0.000 0.278 9 V C 0.405 176.584 176.094 0.142 0.000 1.018 9 V CA -0.626 61.777 62.300 0.172 0.000 0.814 9 V CB 1.471 33.440 31.823 0.243 0.000 1.021 9 V HN 0.862 nan 8.190 nan 0.000 0.440 10 T N 1.234 115.884 114.554 0.161 0.000 2.913 10 T HA 0.501 4.851 4.350 -0.000 0.000 0.297 10 T C 1.209 176.012 174.700 0.172 0.000 1.029 10 T CA 0.514 62.712 62.100 0.165 0.000 1.104 10 T CB 1.353 70.371 68.868 0.249 0.000 0.964 10 T HN 1.777 nan 8.240 nan 0.000 0.532 11 G N 1.492 110.358 108.800 0.109 0.000 2.179 11 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.257 11 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.257 11 G C 0.970 175.877 174.900 0.012 0.000 1.010 11 G CA 0.265 45.406 45.100 0.068 0.000 0.736 11 G HN 1.489 nan 8.290 nan 0.000 0.513 12 G N -0.437 108.368 108.800 0.009 0.000 2.776 12 G HA2 0.343 4.303 3.960 -0.000 0.000 0.209 12 G HA3 0.343 4.303 3.960 -0.000 0.000 0.209 12 G C 1.362 176.233 174.900 -0.049 0.000 1.145 12 G CA 1.479 46.551 45.100 -0.046 0.000 0.791 12 G HN 1.565 nan 8.290 nan 0.000 0.530 13 A N -0.176 122.634 122.820 -0.016 0.000 2.387 13 A HA 0.637 4.957 4.320 -0.000 0.000 0.234 13 A C 1.398 179.007 177.584 0.041 0.000 1.253 13 A CA 0.584 52.624 52.037 0.006 0.000 0.894 13 A CB 0.100 19.108 19.000 0.015 0.000 0.963 13 A HN 0.439 nan 8.150 nan 0.000 0.508 14 G N -1.661 107.154 108.800 0.025 0.000 2.606 14 G HA2 0.388 4.348 3.960 -0.000 0.000 0.262 14 G HA3 0.388 4.348 3.960 -0.000 0.000 0.262 14 G C 0.619 175.614 174.900 0.159 0.000 1.394 14 G CA -0.092 45.062 45.100 0.089 0.000 1.044 14 G HN 0.119 nan 8.290 nan 0.000 0.553 15 F N 0.025 120.012 119.950 0.061 0.000 2.009 15 F HA 0.023 4.550 4.527 -0.000 0.000 0.293 15 F C 2.488 178.262 175.800 -0.044 0.000 1.156 15 F CA 1.393 59.432 58.000 0.065 0.000 1.168 15 F CB -0.622 38.454 39.000 0.126 0.000 0.981 15 F HN 0.190 nan 8.300 nan 0.000 0.475 16 I N 0.407 120.646 120.570 -0.553 0.000 2.315 16 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 16 I C 2.699 178.412 176.117 -0.673 0.000 1.117 16 I CA 1.281 62.148 61.300 -0.720 0.000 1.404 16 I CB -1.428 36.342 38.000 -0.384 0.000 1.071 16 I HN 0.379 nan 8.210 nan 0.000 0.419 17 G N 0.991 109.379 108.800 -0.686 0.000 2.421 17 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 17 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 17 G C 1.832 176.477 174.900 -0.425 0.000 1.171 17 G CA 1.138 45.675 45.100 -0.939 0.000 0.775 17 G HN 0.502 nan 8.290 nan 0.000 0.543 18 S N 0.884 116.440 115.700 -0.241 0.000 2.382 18 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 18 S C 2.065 176.613 174.600 -0.086 0.000 1.027 18 S CA 1.408 59.528 58.200 -0.133 0.000 0.991 18 S CB -0.483 62.631 63.200 -0.143 0.000 0.823 18 S HN 0.383 nan 8.310 nan 0.000 0.469 19 N N 0.561 119.139 118.700 -0.203 0.000 2.244 19 N HA -0.029 4.711 4.740 -0.000 0.000 0.183 19 N C 1.382 176.878 175.510 -0.024 0.000 1.016 19 N CA 1.275 54.227 53.050 -0.164 0.000 0.866 19 N CB -0.407 37.924 38.487 -0.259 0.000 0.980 19 N HN 0.534 nan 8.380 nan 0.000 0.430 20 F N 1.996 121.802 119.950 -0.241 0.000 2.186 20 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 20 F C 2.178 178.002 175.800 0.041 0.000 1.090 20 F CA 0.731 58.667 58.000 -0.106 0.000 1.307 20 F CB -0.356 38.482 39.000 -0.269 0.000 1.019 20 F HN -0.260 nan 8.300 nan 0.000 0.489 21 V N 0.334 120.215 119.914 -0.054 0.000 2.343 21 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 21 V C 2.519 178.518 176.094 -0.159 0.000 1.051 21 V CA 2.290 64.512 62.300 -0.131 0.000 1.036 21 V CB -0.956 30.797 31.823 -0.116 0.000 0.654 21 V HN 0.424 nan 8.190 nan 0.000 0.451 22 H N -1.599 117.372 119.070 -0.165 0.000 2.353 22 H HA -0.214 4.342 4.556 -0.000 0.000 0.300 22 H C 2.252 177.538 175.328 -0.070 0.000 1.090 22 H CA 2.411 58.385 56.048 -0.123 0.000 1.327 22 H CB -0.148 29.537 29.762 -0.129 0.000 1.383 22 H HN 0.585 nan 8.280 nan 0.000 0.508 23 Y N 1.698 121.944 120.300 -0.090 0.000 2.128 23 Y HA -0.226 4.323 4.550 -0.000 0.000 0.284 23 Y C 2.449 178.174 175.900 -0.291 0.000 1.154 23 Y CA 1.269 59.260 58.100 -0.182 0.000 1.149 23 Y CB -0.563 37.770 38.460 -0.211 0.000 0.976 23 Y HN -0.135 nan 8.280 nan 0.000 0.505 24 V N -0.091 119.526 119.914 -0.494 0.000 2.358 24 V HA -0.294 3.825 4.120 -0.000 0.000 0.246 24 V C 2.104 177.996 176.094 -0.337 0.000 1.047 24 V CA 2.114 64.108 62.300 -0.510 0.000 1.035 24 V CB -1.204 30.405 31.823 -0.357 0.000 0.658 24 V HN 0.628 nan 8.190 nan 0.000 0.452 25 Y N 1.655 121.746 120.300 -0.350 0.000 2.165 25 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 25 Y C 2.232 177.964 175.900 -0.281 0.000 1.155 25 Y CA 2.328 60.262 58.100 -0.276 0.000 1.164 25 Y CB -0.358 37.937 38.460 -0.275 0.000 0.978 25 Y HN 0.383 nan 8.280 nan 0.000 0.513 26 N N -0.544 118.023 118.700 -0.221 0.000 2.148 26 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 26 N C 1.124 176.356 175.510 -0.463 0.000 1.031 26 N CA 1.035 53.906 53.050 -0.299 0.000 0.848 26 N CB -0.093 38.300 38.487 -0.155 0.000 1.005 26 N HN 0.355 nan 8.380 nan 0.000 0.427 27 N N -0.060 118.206 118.700 -0.724 0.000 2.392 27 N HA -0.000 4.740 4.740 -0.000 0.000 0.177 27 N C -0.356 174.442 175.510 -1.187 0.000 1.066 27 N CA 0.696 53.165 53.050 -0.970 0.000 0.895 27 N CB 0.446 38.160 38.487 -1.289 0.000 0.988 27 N HN 0.343 nan 8.380 nan 0.000 0.457 28 H N 0.278 119.015 119.070 -0.555 0.000 2.511 28 H HA 0.196 4.752 4.556 -0.000 0.000 0.228 28 H C -1.764 173.404 175.328 -0.266 0.000 1.424 28 H CA -1.177 54.636 56.048 -0.390 0.000 1.321 28 H CB 1.221 30.677 29.762 -0.511 0.000 1.720 28 H HN 0.102 nan 8.280 nan 0.000 0.512 29 P HA -0.119 nan 4.420 nan 0.000 0.231 29 P C 0.802 178.053 177.300 -0.082 0.000 1.158 29 P CA 0.953 63.936 63.100 -0.194 0.000 0.763 29 P CB 0.320 31.871 31.700 -0.249 0.000 0.805 30 D N -0.796 119.592 120.400 -0.020 0.000 2.350 30 D HA 0.014 4.653 4.640 -0.000 0.000 0.213 30 D C 0.417 176.764 176.300 0.079 0.000 1.031 30 D CA 0.001 54.018 54.000 0.027 0.000 0.861 30 D CB -0.147 40.677 40.800 0.040 0.000 0.926 30 D HN 0.014 nan 8.370 nan 0.000 0.520 31 V N 1.605 121.576 119.914 0.095 0.000 2.439 31 V HA 0.128 4.248 4.120 -0.000 0.000 0.282 31 V C 0.071 176.253 176.094 0.147 0.000 1.039 31 V CA -0.865 61.528 62.300 0.154 0.000 0.913 31 V CB 1.450 33.396 31.823 0.205 0.000 0.983 31 V HN 0.299 nan 8.190 nan 0.000 0.460 32 H N 4.182 123.300 119.070 0.081 0.000 2.527 32 H HA 0.561 5.117 4.556 -0.000 0.000 0.321 32 H C -1.359 174.015 175.328 0.078 0.000 1.087 32 H CA -0.373 55.712 56.048 0.062 0.000 1.337 32 H CB 1.820 31.611 29.762 0.050 0.000 1.440 32 H HN 0.426 nan 8.280 nan 0.000 0.490 33 V N 5.204 124.869 119.914 -0.414 0.000 2.448 33 V HA 0.176 4.296 4.120 -0.000 0.000 0.295 33 V C 0.052 175.938 176.094 -0.346 0.000 1.025 33 V CA -0.649 61.515 62.300 -0.227 0.000 0.859 33 V CB 1.790 33.550 31.823 -0.104 0.000 0.988 33 V HN 0.840 nan 8.190 nan 0.000 0.431 34 T N 4.447 118.947 114.554 -0.091 0.000 2.788 34 T HA 0.421 4.771 4.350 -0.000 0.000 0.296 34 T C -0.219 174.487 174.700 0.010 0.000 1.009 34 T CA -0.280 61.810 62.100 -0.017 0.000 0.949 34 T CB 1.221 70.149 68.868 0.099 0.000 0.946 34 T HN 0.336 nan 8.240 nan 0.000 0.453 35 V N 4.993 124.902 119.914 -0.007 0.000 2.461 35 V HA 0.338 4.458 4.120 -0.000 0.000 0.275 35 V C -0.069 176.040 176.094 0.024 0.000 1.047 35 V CA -0.718 61.590 62.300 0.013 0.000 0.955 35 V CB 1.090 32.907 31.823 -0.011 0.000 0.988 35 V HN 0.619 nan 8.190 nan 0.000 0.471 36 L N 5.763 127.011 121.223 0.041 0.000 2.295 36 L HA 0.636 4.976 4.340 -0.000 0.000 0.281 36 L C -0.650 176.247 176.870 0.045 0.000 1.018 36 L CA 0.448 55.312 54.840 0.040 0.000 0.841 36 L CB 0.908 42.992 42.059 0.042 0.000 1.218 36 L HN 0.702 nan 8.230 nan 0.000 0.424 37 D N 3.253 123.673 120.400 0.033 0.000 2.879 37 D HA 0.166 4.806 4.640 -0.000 0.000 0.236 37 D C -0.044 176.272 176.300 0.027 0.000 1.171 37 D CA -0.305 53.713 54.000 0.030 0.000 0.868 37 D CB 2.387 43.198 40.800 0.019 0.000 1.598 37 D HN 0.621 nan 8.370 nan 0.000 0.497 38 K N 3.100 123.517 120.400 0.028 0.000 2.418 38 K HA 0.132 4.452 4.320 -0.000 0.000 0.195 38 K C 0.509 177.119 176.600 0.017 0.000 1.035 38 K CA 0.174 56.480 56.287 0.030 0.000 1.003 38 K CB -0.013 32.514 32.500 0.045 0.000 0.793 38 K HN 0.580 nan 8.250 nan 0.000 0.494 39 L N 2.454 123.678 121.223 0.003 0.000 3.664 39 L HA -0.237 4.103 4.340 -0.000 0.000 0.560 39 L C 0.399 177.261 176.870 -0.013 0.000 1.285 39 L CA 0.313 55.149 54.840 -0.007 0.000 0.864 39 L CB -2.525 39.539 42.059 0.008 0.000 1.512 39 L HN 0.460 nan 8.230 nan 0.000 0.853 40 T N -2.979 111.545 114.554 -0.050 0.000 2.801 40 T HA 0.200 4.550 4.350 -0.000 0.000 0.324 40 T C 1.281 175.932 174.700 -0.082 0.000 1.088 40 T CA 0.381 62.458 62.100 -0.039 0.000 0.975 40 T CB 0.226 69.048 68.868 -0.076 0.000 1.316 40 T HN 0.390 nan 8.240 nan 0.000 0.533 41 Y N -0.280 120.016 120.300 -0.007 0.000 2.298 41 Y HA 0.101 4.651 4.550 -0.000 0.000 0.287 41 Y C 2.369 178.273 175.900 0.007 0.000 1.164 41 Y CA 0.766 58.866 58.100 -0.001 0.000 1.229 41 Y CB -1.131 37.310 38.460 -0.032 0.000 0.977 41 Y HN 0.580 nan 8.280 nan 0.000 0.538 42 A N 1.129 123.258 122.820 -1.152 0.000 2.132 42 A HA 0.340 4.659 4.320 -0.000 0.000 0.213 42 A C 1.656 179.113 177.584 -0.212 0.000 1.154 42 A CA 0.364 51.939 52.037 -0.769 0.000 0.753 42 A CB -0.961 17.437 19.000 -1.002 0.000 0.826 42 A HN 0.525 nan 8.150 nan 0.000 0.469 43 G N 0.111 108.812 108.800 -0.164 0.000 2.390 43 G HA2 0.422 4.382 3.960 -0.000 0.000 0.270 43 G HA3 0.422 4.382 3.960 -0.000 0.000 0.270 43 G C -0.693 174.216 174.900 0.016 0.000 1.211 43 G CA -0.294 44.783 45.100 -0.038 0.000 0.842 43 G HN 0.170 nan 8.290 nan 0.000 0.519 44 N N 1.200 119.943 118.700 0.071 0.000 2.500 44 N HA 0.153 4.893 4.740 -0.000 0.000 0.291 44 N C 0.933 176.507 175.510 0.108 0.000 1.092 44 N CA -0.664 52.441 53.050 0.091 0.000 0.890 44 N CB 1.865 40.438 38.487 0.144 0.000 1.466 44 N HN 0.430 nan 8.380 nan 0.000 0.507 45 K N 1.494 121.936 120.400 0.071 0.000 2.152 45 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 45 K C 1.504 178.164 176.600 0.100 0.000 1.048 45 K CA 1.490 57.814 56.287 0.061 0.000 0.933 45 K CB 0.079 32.603 32.500 0.039 0.000 0.721 45 K HN 0.589 nan 8.250 nan 0.000 0.447 46 A N 1.834 124.752 122.820 0.164 0.000 2.070 46 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 46 A C 1.516 179.298 177.584 0.330 0.000 1.159 46 A CA 1.476 53.670 52.037 0.262 0.000 0.656 46 A CB -0.369 18.846 19.000 0.359 0.000 0.800 46 A HN 0.255 nan 8.150 nan 0.000 0.453 47 N N -0.613 118.258 118.700 0.286 0.000 2.459 47 N HA 0.032 4.772 4.740 -0.000 0.000 0.181 47 N C 1.131 176.624 175.510 -0.029 0.000 1.046 47 N CA 1.005 54.078 53.050 0.039 0.000 0.904 47 N CB -0.060 38.448 38.487 0.036 0.000 0.964 47 N HN 0.554 nan 8.380 nan 0.000 0.444 48 L N -0.401 120.824 121.223 0.003 0.000 2.902 48 L HA 0.144 4.484 4.340 -0.000 0.000 0.254 48 L C 1.922 178.728 176.870 -0.107 0.000 1.115 48 L CA -0.021 54.757 54.840 -0.103 0.000 0.947 48 L CB 0.011 42.004 42.059 -0.110 0.000 1.369 48 L HN 0.061 nan 8.230 nan 0.000 0.538 49 E N 2.058 122.247 120.200 -0.019 0.000 2.136 49 E HA -0.332 4.018 4.350 -0.000 0.000 0.208 49 E C 1.995 178.568 176.600 -0.044 0.000 1.035 49 E CA 1.910 58.302 56.400 -0.014 0.000 0.838 49 E CB -0.348 29.374 29.700 0.036 0.000 0.748 49 E HN 0.405 nan 8.360 nan 0.000 0.459 50 A N 1.573 124.370 122.820 -0.038 0.000 2.015 50 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 50 A C 2.309 179.791 177.584 -0.169 0.000 1.163 50 A CA 1.345 53.349 52.037 -0.056 0.000 0.646 50 A CB -0.725 18.279 19.000 0.006 0.000 0.806 50 A HN 0.600 nan 8.150 nan 0.000 0.448 51 I N -3.551 116.810 120.570 -0.349 0.000 3.976 51 I HA 0.363 4.533 4.170 -0.000 0.000 0.337 51 I C -0.271 175.628 176.117 -0.363 0.000 1.359 51 I CA -0.480 60.438 61.300 -0.636 0.000 1.098 51 I CB -0.020 37.110 38.000 -1.450 0.000 1.027 51 I HN -0.066 nan 8.210 nan 0.000 0.394 52 L N 2.898 124.003 121.223 -0.196 0.000 2.453 52 L HA 0.570 4.910 4.340 -0.000 0.000 0.272 52 L C 0.827 177.679 176.870 -0.030 0.000 1.182 52 L CA 0.729 55.507 54.840 -0.103 0.000 0.858 52 L CB 0.583 42.602 42.059 -0.067 0.000 1.120 52 L HN 0.510 nan 8.230 nan 0.000 0.474 53 G N 1.719 110.522 108.800 0.004 0.000 2.498 53 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.181 53 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.181 53 G C -0.299 174.642 174.900 0.067 0.000 1.169 53 G CA -0.269 44.857 45.100 0.043 0.000 0.992 53 G HN 0.410 nan 8.290 nan 0.000 0.490 54 D N -0.080 120.369 120.400 0.081 0.000 2.178 54 D HA 0.015 4.655 4.640 -0.000 0.000 0.202 54 D C 2.438 178.837 176.300 0.165 0.000 0.974 54 D CA 0.822 54.890 54.000 0.112 0.000 0.841 54 D CB 0.097 40.941 40.800 0.073 0.000 0.953 54 D HN 0.311 nan 8.370 nan 0.000 0.478 55 R N -0.360 120.199 120.500 0.099 0.000 2.100 55 R HA 0.111 4.451 4.340 -0.000 0.000 0.220 55 R C 0.105 176.345 176.300 -0.101 0.000 1.091 55 R CA 0.470 56.602 56.100 0.054 0.000 0.986 55 R CB 0.626 30.961 30.300 0.059 0.000 0.888 55 R HN -0.028 nan 8.270 nan 0.000 0.444 56 V N 1.941 121.811 119.914 -0.073 0.000 2.577 56 V HA 0.209 4.329 4.120 -0.000 0.000 0.303 56 V C -0.760 175.259 176.094 -0.125 0.000 1.042 56 V CA -0.939 61.258 62.300 -0.173 0.000 0.872 56 V CB 1.716 33.450 31.823 -0.149 0.000 0.998 56 V HN 0.251 nan 8.190 nan 0.000 0.423 57 E N 4.380 124.494 120.200 -0.144 0.000 2.288 57 E HA 0.778 5.128 4.350 -0.000 0.000 0.268 57 E C -1.485 175.094 176.600 -0.035 0.000 0.885 57 E CA -1.044 55.334 56.400 -0.038 0.000 0.767 57 E CB 2.810 32.542 29.700 0.054 0.000 1.220 57 E HN 0.432 nan 8.360 nan 0.000 0.427 58 L N 2.640 123.854 121.223 -0.014 0.000 2.313 58 L HA 0.478 4.817 4.340 -0.000 0.000 0.283 58 L C -1.534 175.341 176.870 0.010 0.000 1.013 58 L CA -0.737 54.098 54.840 -0.008 0.000 0.816 58 L CB 1.781 43.832 42.059 -0.013 0.000 1.236 58 L HN 0.566 nan 8.230 nan 0.000 0.419 59 V N 6.040 125.963 119.914 0.015 0.000 2.378 59 V HA 0.391 4.511 4.120 -0.000 0.000 0.288 59 V C -0.327 175.779 176.094 0.021 0.000 1.016 59 V CA -0.747 61.565 62.300 0.021 0.000 0.840 59 V CB 1.815 33.654 31.823 0.026 0.000 0.994 59 V HN 0.525 nan 8.190 nan 0.000 0.431 60 V N 5.061 124.988 119.914 0.020 0.000 2.427 60 V HA 0.840 4.959 4.120 -0.000 0.000 0.268 60 V C 0.799 176.909 176.094 0.026 0.000 1.046 60 V CA 0.660 62.973 62.300 0.022 0.000 0.970 60 V CB 0.592 32.427 31.823 0.020 0.000 1.001 60 V HN 1.094 nan 8.190 nan 0.000 0.476 61 G N 3.565 112.383 108.800 0.031 0.000 2.356 61 G HA2 0.355 4.315 3.960 -0.000 0.000 0.294 61 G HA3 0.355 4.315 3.960 -0.000 0.000 0.294 61 G C -2.060 172.867 174.900 0.046 0.000 1.423 61 G CA -0.637 44.485 45.100 0.036 0.000 0.806 61 G HN 0.473 nan 8.290 nan 0.000 0.527 62 D N 0.071 120.505 120.400 0.056 0.000 2.177 62 D HA 0.304 4.944 4.640 -0.000 0.000 0.247 62 D C 1.960 178.287 176.300 0.045 0.000 1.063 62 D CA -0.687 53.358 54.000 0.075 0.000 0.867 62 D CB 1.524 42.400 40.800 0.127 0.000 1.168 62 D HN 0.462 nan 8.370 nan 0.000 0.445 63 I N 0.761 121.347 120.570 0.027 0.000 2.916 63 I HA -0.007 4.162 4.170 -0.000 0.000 0.267 63 I C 1.403 177.487 176.117 -0.056 0.000 1.263 63 I CA 0.588 61.878 61.300 -0.016 0.000 1.471 63 I CB -0.074 37.914 38.000 -0.021 0.000 1.089 63 I HN 0.216 nan 8.210 nan 0.000 0.468 64 A N 0.466 123.261 122.820 -0.041 0.000 2.251 64 A HA -0.015 4.305 4.320 -0.000 0.000 0.209 64 A C 0.978 178.578 177.584 0.026 0.000 1.187 64 A CA 0.173 52.181 52.037 -0.049 0.000 0.823 64 A CB -0.355 18.570 19.000 -0.124 0.000 0.846 64 A HN 0.442 nan 8.150 nan 0.000 0.486 65 D N 0.886 121.306 120.400 0.034 0.000 2.470 65 D HA 0.437 5.077 4.640 -0.000 0.000 0.226 65 D C 1.331 177.638 176.300 0.012 0.000 1.196 65 D CA 0.511 54.534 54.000 0.038 0.000 0.979 65 D CB 0.663 41.488 40.800 0.041 0.000 1.059 65 D HN 0.194 nan 8.370 nan 0.000 0.515 66 A N 3.893 126.716 122.820 0.006 0.000 1.917 66 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 66 A C 1.983 179.569 177.584 0.003 0.000 1.182 66 A CA 1.748 53.777 52.037 -0.013 0.000 0.633 66 A CB -0.411 18.582 19.000 -0.012 0.000 0.819 66 A HN 0.673 nan 8.150 nan 0.000 0.448 67 E N -0.821 119.388 120.200 0.015 0.000 2.077 67 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 67 E C 1.931 178.542 176.600 0.019 0.000 0.989 67 E CA 1.364 57.776 56.400 0.020 0.000 0.800 67 E CB -0.195 29.519 29.700 0.022 0.000 0.746 67 E HN 0.470 nan 8.360 nan 0.000 0.452 68 L N 0.481 121.713 121.223 0.016 0.000 2.027 68 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 68 L C 2.300 179.173 176.870 0.004 0.000 1.074 68 L CA 1.350 56.198 54.840 0.012 0.000 0.745 68 L CB -0.588 41.481 42.059 0.017 0.000 0.898 68 L HN 0.033 nan 8.230 nan 0.000 0.433 69 V N 0.378 120.292 119.914 -0.000 0.000 2.332 69 V HA -0.343 3.776 4.120 -0.000 0.000 0.248 69 V C 2.488 178.581 176.094 -0.003 0.000 1.055 69 V CA 2.188 64.482 62.300 -0.010 0.000 1.038 69 V CB -0.886 30.919 31.823 -0.030 0.000 0.651 69 V HN 0.648 nan 8.190 nan 0.000 0.450 70 D N 0.045 120.461 120.400 0.026 0.000 2.117 70 D HA -0.243 4.397 4.640 -0.000 0.000 0.197 70 D C 2.256 178.558 176.300 0.003 0.000 0.987 70 D CA 1.661 55.712 54.000 0.085 0.000 0.829 70 D CB 0.052 40.922 40.800 0.116 0.000 0.961 70 D HN 0.490 nan 8.370 nan 0.000 0.460 71 K N 0.311 120.708 120.400 -0.005 0.000 2.057 71 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 71 K C 2.529 179.085 176.600 -0.074 0.000 1.049 71 K CA 0.842 57.112 56.287 -0.028 0.000 0.931 71 K CB -0.075 32.422 32.500 -0.006 0.000 0.714 71 K HN 0.192 nan 8.250 nan 0.000 0.440 72 L N 0.218 121.404 121.223 -0.062 0.000 2.095 72 L HA -0.031 4.309 4.340 -0.000 0.000 0.204 72 L C 2.653 179.447 176.870 -0.128 0.000 1.080 72 L CA 0.925 55.728 54.840 -0.063 0.000 0.759 72 L CB -0.524 41.523 42.059 -0.021 0.000 0.914 72 L HN 0.249 nan 8.230 nan 0.000 0.439 73 A N 0.339 123.053 122.820 -0.177 0.000 2.019 73 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 73 A C 2.456 179.647 177.584 -0.656 0.000 1.164 73 A CA 1.514 53.383 52.037 -0.280 0.000 0.644 73 A CB -0.539 18.367 19.000 -0.157 0.000 0.805 73 A HN 0.389 nan 8.150 nan 0.000 0.449 74 A N -0.508 121.823 122.820 -0.814 0.000 2.121 74 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 74 A C 1.773 179.139 177.584 -0.364 0.000 1.154 74 A CA 1.476 52.978 52.037 -0.891 0.000 0.679 74 A CB -0.225 18.503 19.000 -0.454 0.000 0.795 74 A HN 0.537 nan 8.150 nan 0.000 0.458 75 K N -0.960 119.300 120.400 -0.233 0.000 2.414 75 K HA 0.476 4.795 4.320 -0.000 0.000 0.204 75 K C 0.123 176.688 176.600 -0.058 0.000 1.026 75 K CA 0.298 56.519 56.287 -0.109 0.000 1.108 75 K CB 0.814 33.269 32.500 -0.074 0.000 0.855 75 K HN 0.362 nan 8.250 nan 0.000 0.517 76 A N 1.503 124.281 122.820 -0.071 0.000 2.350 76 A HA 0.363 4.683 4.320 -0.000 0.000 0.318 76 A C -0.492 177.117 177.584 0.040 0.000 1.132 76 A CA -0.660 51.380 52.037 0.005 0.000 0.811 76 A CB 0.815 19.818 19.000 0.005 0.000 1.313 76 A HN 0.197 nan 8.150 nan 0.000 0.454 77 D N -1.044 119.418 120.400 0.104 0.000 2.469 77 D HA 0.508 5.148 4.640 -0.000 0.000 0.213 77 D C -0.027 176.358 176.300 0.142 0.000 1.135 77 D CA 0.690 54.800 54.000 0.183 0.000 0.834 77 D CB 0.562 41.533 40.800 0.285 0.000 1.009 77 D HN 0.950 nan 8.370 nan 0.000 0.507 78 A N 0.009 122.822 122.820 -0.012 0.000 2.590 78 A HA 0.604 4.923 4.320 -0.000 0.000 0.296 78 A C -1.877 175.632 177.584 -0.125 0.000 1.050 78 A CA -0.833 51.076 52.037 -0.214 0.000 0.697 78 A CB 0.768 19.315 19.000 -0.755 0.000 1.277 78 A HN 0.107 nan 8.150 nan 0.000 0.411 79 I N 1.634 122.122 120.570 -0.137 0.000 2.447 79 I HA 0.449 4.618 4.170 -0.000 0.000 0.287 79 I C -0.871 175.060 176.117 -0.310 0.000 1.023 79 I CA -0.980 60.243 61.300 -0.129 0.000 1.083 79 I CB 2.082 40.080 38.000 -0.003 0.000 1.245 79 I HN 0.341 nan 8.210 nan 0.000 0.434 80 V N 5.181 124.970 119.914 -0.207 0.000 2.328 80 V HA 0.195 4.315 4.120 -0.000 0.000 0.278 80 V C -0.326 175.625 176.094 -0.237 0.000 1.021 80 V CA -0.637 61.490 62.300 -0.288 0.000 0.838 80 V CB 0.934 32.648 31.823 -0.182 0.000 0.999 80 V HN 0.570 nan 8.190 nan 0.000 0.447 81 H N 4.598 123.319 119.070 -0.583 0.000 2.787 81 H HA 0.373 4.929 4.556 -0.000 0.000 0.275 81 H C -0.246 174.818 175.328 -0.439 0.000 1.183 81 H CA -0.498 55.299 56.048 -0.419 0.000 1.290 81 H CB 0.308 29.817 29.762 -0.422 0.000 1.438 81 H HN 0.606 nan 8.280 nan 0.000 0.487 82 Y N 2.678 122.794 120.300 -0.306 0.000 2.507 82 Y HA 0.334 4.884 4.550 -0.000 0.000 0.263 82 Y C 1.653 177.372 175.900 -0.301 0.000 1.093 82 Y CA 0.393 58.290 58.100 -0.338 0.000 1.285 82 Y CB 0.062 38.396 38.460 -0.210 0.000 1.115 82 Y HN 0.682 nan 8.280 nan 0.000 0.533 83 A N 1.607 124.418 122.820 -0.016 0.000 2.580 83 A HA 0.403 4.723 4.320 -0.000 0.000 0.244 83 A C 0.410 177.984 177.584 -0.016 0.000 1.045 83 A CA 0.934 53.002 52.037 0.051 0.000 0.761 83 A CB -0.864 18.259 19.000 0.206 0.000 0.962 83 A HN 0.467 nan 8.150 nan 0.000 0.512 84 A N 2.662 125.486 122.820 0.006 0.000 2.522 84 A HA 0.573 4.892 4.320 -0.000 0.000 0.294 84 A C -0.898 176.668 177.584 -0.029 0.000 1.001 84 A CA -0.757 51.289 52.037 0.016 0.000 0.642 84 A CB 0.502 19.529 19.000 0.044 0.000 1.326 84 A HN 0.691 nan 8.150 nan 0.000 0.435 85 E N 1.272 121.395 120.200 -0.129 0.000 2.194 85 E HA 0.373 4.723 4.350 -0.000 0.000 0.284 85 E C 0.735 177.292 176.600 -0.072 0.000 1.035 85 E CA 0.588 56.745 56.400 -0.405 0.000 0.836 85 E CB 1.311 30.171 29.700 -1.400 0.000 1.070 85 E HN 0.761 nan 8.360 nan 0.000 0.401 86 S N 2.218 117.923 115.700 0.009 0.000 2.559 86 S HA 0.039 4.508 4.470 -0.000 0.000 0.226 86 S C 0.327 174.739 174.600 -0.314 0.000 1.000 86 S CA -0.210 57.917 58.200 -0.122 0.000 0.948 86 S CB 0.072 63.283 63.200 0.018 0.000 0.870 86 S HN 0.407 nan 8.310 nan 0.000 0.497 87 H N 2.505 121.565 119.070 -0.017 0.000 2.519 87 H HA 0.524 5.080 4.556 -0.000 0.000 0.316 87 H C 0.909 176.248 175.328 0.019 0.000 1.065 87 H CA -0.965 55.088 56.048 0.009 0.000 1.264 87 H CB 0.603 30.449 29.762 0.140 0.000 1.413 87 H HN 0.033 nan 8.280 nan 0.000 0.465 88 N N 3.242 121.846 118.700 -0.159 0.000 2.061 88 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 88 N C 0.726 176.050 175.510 -0.310 0.000 1.030 88 N CA 1.465 54.425 53.050 -0.151 0.000 0.856 88 N CB 0.216 38.704 38.487 0.001 0.000 1.023 88 N HN 0.700 nan 8.380 nan 0.000 0.424 89 D N 0.888 120.934 120.400 -0.590 0.000 2.144 89 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 89 D C 1.443 177.579 176.300 -0.273 0.000 0.984 89 D CA 0.792 54.554 54.000 -0.397 0.000 0.834 89 D CB -0.342 40.273 40.800 -0.309 0.000 0.955 89 D HN 0.262 nan 8.370 nan 0.000 0.465 90 N N 0.457 119.019 118.700 -0.230 0.000 2.270 90 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 90 N C 1.903 177.381 175.510 -0.053 0.000 1.016 90 N CA 0.980 54.030 53.050 -0.001 0.000 0.870 90 N CB -0.326 38.298 38.487 0.228 0.000 0.979 90 N HN 0.183 nan 8.380 nan 0.000 0.431 91 S N 0.629 116.072 115.700 -0.428 0.000 2.423 91 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 91 S C 1.990 176.346 174.600 -0.408 0.000 1.014 91 S CA 0.504 58.106 58.200 -0.997 0.000 0.965 91 S CB -0.476 61.891 63.200 -1.388 0.000 0.785 91 S HN 0.224 nan 8.310 nan 0.000 0.495 92 L N 1.166 122.235 121.223 -0.255 0.000 2.179 92 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 92 L C 2.320 179.129 176.870 -0.103 0.000 1.096 92 L CA 0.773 55.521 54.840 -0.153 0.000 0.779 92 L CB -0.527 41.457 42.059 -0.126 0.000 0.922 92 L HN 0.325 nan 8.230 nan 0.000 0.443 93 N N -0.685 117.962 118.700 -0.089 0.000 2.290 93 N HA -0.061 4.678 4.740 -0.000 0.000 0.179 93 N C 0.094 175.592 175.510 -0.021 0.000 1.016 93 N CA 0.898 53.918 53.050 -0.050 0.000 0.871 93 N CB 0.154 38.612 38.487 -0.048 0.000 0.987 93 N HN 0.164 nan 8.380 nan 0.000 0.431 94 D N -0.557 119.845 120.400 0.003 0.000 2.318 94 D HA 0.155 4.795 4.640 -0.000 0.000 0.233 94 D C -2.301 174.078 176.300 0.131 0.000 1.348 94 D CA -1.283 52.752 54.000 0.057 0.000 0.983 94 D CB 1.538 42.383 40.800 0.074 0.000 1.416 94 D HN -0.086 nan 8.370 nan 0.000 0.558 95 P HA -0.081 nan 4.420 nan 0.000 0.233 95 P C 1.257 178.727 177.300 0.282 0.000 1.167 95 P CA 0.409 63.583 63.100 0.123 0.000 0.770 95 P CB 0.267 31.964 31.700 -0.005 0.000 0.837 96 S N 1.778 117.600 115.700 0.204 0.000 2.365 96 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 96 S C -0.163 174.576 174.600 0.233 0.000 1.039 96 S CA 1.479 59.787 58.200 0.180 0.000 1.033 96 S CB -2.610 60.656 63.200 0.110 0.000 0.887 96 S HN 0.229 nan 8.310 nan 0.000 0.447 97 P HA 0.013 nan 4.420 nan 0.000 0.223 97 P C 0.937 178.334 177.300 0.161 0.000 1.151 97 P CA 0.773 63.980 63.100 0.179 0.000 0.787 97 P CB -0.281 31.472 31.700 0.087 0.000 0.788 98 F N 0.151 120.207 119.950 0.176 0.000 2.163 98 F HA -0.099 4.428 4.527 -0.000 0.000 0.297 98 F C 2.593 178.499 175.800 0.177 0.000 1.094 98 F CA 0.931 59.042 58.000 0.186 0.000 1.290 98 F CB -1.104 38.002 39.000 0.176 0.000 1.017 98 F HN -0.228 nan 8.300 nan 0.000 0.483 99 I N -0.151 120.627 120.570 0.346 0.000 2.163 99 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 99 I C 2.475 178.756 176.117 0.273 0.000 1.085 99 I CA 1.963 63.415 61.300 0.254 0.000 1.347 99 I CB -1.420 36.691 38.000 0.186 0.000 1.044 99 I HN 0.230 nan 8.210 nan 0.000 0.408 100 H N 0.841 120.011 119.070 0.167 0.000 2.270 100 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 100 H C 2.244 177.650 175.328 0.129 0.000 1.077 100 H CA 2.694 58.824 56.048 0.136 0.000 1.294 100 H CB -0.107 29.714 29.762 0.099 0.000 1.371 100 H HN 0.137 nan 8.280 nan 0.000 0.491 101 T N 0.413 114.981 114.554 0.023 0.000 2.732 101 T HA -0.094 4.256 4.350 -0.000 0.000 0.261 101 T C 1.793 176.522 174.700 0.048 0.000 1.040 101 T CA 1.231 63.305 62.100 -0.043 0.000 1.145 101 T CB -0.227 68.668 68.868 0.044 0.000 0.866 101 T HN 0.387 nan 8.240 nan 0.000 0.427 102 N N 0.625 119.405 118.700 0.132 0.000 2.120 102 N HA 0.012 4.752 4.740 -0.000 0.000 0.188 102 N C 1.369 177.016 175.510 0.229 0.000 1.024 102 N CA 0.954 54.122 53.050 0.196 0.000 0.852 102 N CB -0.389 38.238 38.487 0.232 0.000 1.003 102 N HN 0.302 nan 8.380 nan 0.000 0.424 103 F N 0.933 120.919 119.950 0.059 0.000 2.208 103 F HA 0.196 4.723 4.527 -0.000 0.000 0.282 103 F C 1.960 177.762 175.800 0.004 0.000 1.071 103 F CA 0.273 58.288 58.000 0.025 0.000 1.228 103 F CB -0.227 38.783 39.000 0.017 0.000 1.088 103 F HN -0.199 nan 8.300 nan 0.000 0.512 104 I N 0.848 121.448 120.570 0.051 0.000 2.264 104 I HA -0.200 3.969 4.170 -0.000 0.000 0.248 104 I C 2.710 178.761 176.117 -0.111 0.000 1.111 104 I CA 1.635 62.915 61.300 -0.034 0.000 1.382 104 I CB -2.300 35.709 38.000 0.015 0.000 1.060 104 I HN 0.321 nan 8.210 nan 0.000 0.418 105 G N 0.380 109.082 108.800 -0.162 0.000 2.421 105 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.216 105 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.216 105 G C 1.682 176.469 174.900 -0.188 0.000 1.171 105 G CA 1.381 46.385 45.100 -0.159 0.000 0.775 105 G HN 0.335 nan 8.290 nan 0.000 0.543 106 T N -0.010 114.458 114.554 -0.143 0.000 2.746 106 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 106 T C 1.973 176.402 174.700 -0.453 0.000 1.039 106 T CA 1.367 63.332 62.100 -0.225 0.000 1.142 106 T CB -0.350 68.471 68.868 -0.078 0.000 0.866 106 T HN 0.399 nan 8.240 nan 0.000 0.444 107 Y N 2.413 122.339 120.300 -0.623 0.000 2.128 107 Y HA -0.206 4.343 4.550 -0.000 0.000 0.284 107 Y C 2.456 178.056 175.900 -0.499 0.000 1.154 107 Y CA 1.658 59.325 58.100 -0.722 0.000 1.149 107 Y CB -1.050 37.003 38.460 -0.678 0.000 0.976 107 Y HN 0.116 nan 8.280 nan 0.000 0.505 108 T N 1.641 115.851 114.554 -0.573 0.000 2.720 108 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 108 T C 2.026 176.454 174.700 -0.453 0.000 1.037 108 T CA 1.972 63.753 62.100 -0.531 0.000 1.144 108 T CB -0.580 68.139 68.868 -0.248 0.000 0.864 108 T HN 0.352 nan 8.240 nan 0.000 0.444 109 L N 0.232 121.215 121.223 -0.400 0.000 2.093 109 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 109 L C 2.509 179.102 176.870 -0.462 0.000 1.085 109 L CA 0.929 55.585 54.840 -0.306 0.000 0.755 109 L CB -0.609 41.331 42.059 -0.198 0.000 0.904 109 L HN 0.235 nan 8.230 nan 0.000 0.435 110 L N -0.553 120.220 121.223 -0.750 0.000 2.042 110 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 110 L C 2.779 179.377 176.870 -0.453 0.000 1.076 110 L CA 1.112 55.434 54.840 -0.864 0.000 0.749 110 L CB -0.490 40.831 42.059 -1.232 0.000 0.893 110 L HN 0.286 nan 8.230 nan 0.000 0.432 111 E N 0.036 119.967 120.200 -0.449 0.000 2.110 111 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 111 E C 2.242 178.736 176.600 -0.176 0.000 0.988 111 E CA 1.329 57.580 56.400 -0.249 0.000 0.804 111 E CB -0.156 29.311 29.700 -0.388 0.000 0.745 111 E HN 0.485 nan 8.360 nan 0.000 0.458 112 A N 1.455 124.179 122.820 -0.160 0.000 1.898 112 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 112 A C 2.429 180.068 177.584 0.092 0.000 1.181 112 A CA 1.919 53.964 52.037 0.013 0.000 0.620 112 A CB -0.549 18.468 19.000 0.029 0.000 0.819 112 A HN 0.263 nan 8.150 nan 0.000 0.442 113 A N -0.272 122.544 122.820 -0.006 0.000 1.933 113 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 113 A C 2.228 179.833 177.584 0.034 0.000 1.175 113 A CA 1.822 53.886 52.037 0.044 0.000 0.628 113 A CB -0.461 18.517 19.000 -0.036 0.000 0.814 113 A HN 0.575 nan 8.150 nan 0.000 0.444 114 R N -0.050 120.436 120.500 -0.023 0.000 2.066 114 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 114 R C 2.267 178.504 176.300 -0.104 0.000 1.131 114 R CA 1.862 57.940 56.100 -0.036 0.000 0.955 114 R CB -0.283 29.979 30.300 -0.063 0.000 0.851 114 R HN 0.521 nan 8.270 nan 0.000 0.432 115 K N -0.585 119.714 120.400 -0.167 0.000 2.032 115 K HA -0.192 4.127 4.320 -0.000 0.000 0.209 115 K C 1.117 177.458 176.600 -0.431 0.000 1.048 115 K CA 1.734 57.815 56.287 -0.343 0.000 0.927 115 K CB -0.097 32.114 32.500 -0.481 0.000 0.712 115 K HN 0.308 nan 8.250 nan 0.000 0.441 116 Y N 0.359 120.645 120.300 -0.025 0.000 2.457 116 Y HA 0.087 4.637 4.550 -0.000 0.000 0.263 116 Y C -0.141 175.769 175.900 0.016 0.000 1.164 116 Y CA 0.146 58.245 58.100 -0.002 0.000 1.274 116 Y CB 0.285 38.749 38.460 0.006 0.000 1.097 116 Y HN 0.235 nan 8.280 nan 0.000 0.523 117 D N 1.531 121.991 120.400 0.100 0.000 2.737 117 D HA -0.202 4.438 4.640 -0.000 0.000 0.238 117 D C -0.504 175.875 176.300 0.133 0.000 1.157 117 D CA 0.675 54.730 54.000 0.092 0.000 0.694 117 D CB -1.119 39.719 40.800 0.063 0.000 1.021 117 D HN 0.554 nan 8.370 nan 0.000 0.420 118 I N -2.812 117.848 120.570 0.151 0.000 2.910 118 I HA 0.677 4.846 4.170 -0.000 0.000 0.310 118 I C 0.529 176.735 176.117 0.150 0.000 1.043 118 I CA -1.646 59.748 61.300 0.157 0.000 1.053 118 I CB 1.435 39.522 38.000 0.145 0.000 1.242 118 I HN -0.114 nan 8.210 nan 0.000 0.452 119 R N 2.160 122.735 120.500 0.126 0.000 2.570 119 R HA 0.275 4.615 4.340 -0.000 0.000 0.277 119 R C -1.634 174.706 176.300 0.066 0.000 1.039 119 R CA 0.491 56.627 56.100 0.060 0.000 1.065 119 R CB 0.165 30.375 30.300 -0.150 0.000 0.964 119 R HN 0.650 nan 8.270 nan 0.000 0.428 120 F N 4.065 123.982 119.950 -0.054 0.000 2.579 120 F HA 0.276 4.803 4.527 -0.000 0.000 0.325 120 F C -1.377 174.409 175.800 -0.024 0.000 1.162 120 F CA -0.832 57.135 58.000 -0.054 0.000 0.946 120 F CB 1.122 40.095 39.000 -0.045 0.000 1.211 120 F HN 0.694 nan 8.300 nan 0.000 0.447 121 H N 4.118 122.841 119.070 -0.579 0.000 2.551 121 H HA 0.317 4.873 4.556 -0.000 0.000 0.321 121 H C -1.379 173.600 175.328 -0.582 0.000 1.028 121 H CA -0.542 55.254 56.048 -0.419 0.000 1.215 121 H CB 0.564 30.089 29.762 -0.395 0.000 1.414 121 H HN 0.672 nan 8.280 nan 0.000 0.480 122 H N 4.559 123.037 119.070 -0.987 0.000 2.705 122 H HA 0.316 4.872 4.556 -0.000 0.000 0.291 122 H C -0.843 174.038 175.328 -0.746 0.000 1.085 122 H CA -0.463 55.212 56.048 -0.622 0.000 1.357 122 H CB 0.155 29.849 29.762 -0.113 0.000 1.419 122 H HN 0.394 nan 8.280 nan 0.000 0.462 123 V N 5.484 124.828 119.914 -0.950 0.000 2.408 123 V HA 0.233 4.353 4.120 -0.000 0.000 0.267 123 V C 0.535 176.216 176.094 -0.688 0.000 1.047 123 V CA 0.052 61.906 62.300 -0.744 0.000 0.937 123 V CB 0.583 31.834 31.823 -0.954 0.000 0.999 123 V HN 0.835 nan 8.190 nan 0.000 0.472 124 S N 3.397 118.847 115.700 -0.417 0.000 2.874 124 S HA 0.742 5.211 4.470 -0.000 0.000 0.318 124 S C -0.255 174.240 174.600 -0.174 0.000 1.109 124 S CA -0.255 57.754 58.200 -0.317 0.000 0.878 124 S CB 2.252 65.304 63.200 -0.247 0.000 1.307 124 S HN 0.796 nan 8.310 nan 0.000 0.592 125 T N -0.153 114.279 114.554 -0.202 0.000 2.916 125 T HA 0.386 4.736 4.350 -0.000 0.000 0.292 125 T C -0.052 174.470 174.700 -0.296 0.000 1.055 125 T CA -0.307 61.683 62.100 -0.185 0.000 1.009 125 T CB 1.095 69.899 68.868 -0.107 0.000 1.118 125 T HN 0.695 nan 8.240 nan 0.000 0.497 126 D N 1.218 121.472 120.400 -0.243 0.000 2.348 126 D HA -0.046 4.594 4.640 -0.000 0.000 0.216 126 D C 1.174 177.176 176.300 -0.497 0.000 0.970 126 D CA 0.708 54.579 54.000 -0.215 0.000 0.889 126 D CB -0.077 40.735 40.800 0.019 0.000 0.912 126 D HN 0.757 nan 8.370 nan 0.000 0.524 127 E N 0.436 120.308 120.200 -0.546 0.000 2.338 127 E HA -0.105 4.245 4.350 -0.000 0.000 0.197 127 E C 2.266 178.568 176.600 -0.498 0.000 1.007 127 E CA 0.996 57.102 56.400 -0.490 0.000 0.849 127 E CB -0.010 29.552 29.700 -0.231 0.000 0.774 127 E HN 0.420 nan 8.360 nan 0.000 0.506 128 V N -1.452 118.004 119.914 -0.764 0.000 2.720 128 V HA -0.249 3.871 4.120 -0.000 0.000 0.256 128 V C 1.588 177.080 176.094 -1.004 0.000 1.082 128 V CA 1.417 63.112 62.300 -1.008 0.000 1.101 128 V CB -1.065 29.836 31.823 -1.535 0.000 0.693 128 V HN 0.229 nan 8.190 nan 0.000 0.479 129 Y N 2.017 121.885 120.300 -0.721 0.000 2.529 129 Y HA 0.511 5.061 4.550 -0.000 0.000 0.290 129 Y C 1.897 177.564 175.900 -0.387 0.000 1.177 129 Y CA 0.401 58.087 58.100 -0.691 0.000 1.305 129 Y CB -0.158 37.465 38.460 -1.396 0.000 1.047 129 Y HN 0.587 nan 8.280 nan 0.000 0.522 130 G N 1.104 109.835 108.800 -0.114 0.000 2.496 130 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.243 130 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.243 130 G C -1.031 174.121 174.900 0.420 0.000 1.176 130 G CA -0.086 45.089 45.100 0.125 0.000 0.940 130 G HN 0.361 nan 8.290 nan 0.000 0.573 131 D N -0.511 120.122 120.400 0.389 0.000 2.566 131 D HA 0.746 5.385 4.640 -0.000 0.000 0.254 131 D C -0.255 176.213 176.300 0.280 0.000 1.090 131 D CA -0.717 53.528 54.000 0.408 0.000 1.034 131 D CB 1.109 41.987 40.800 0.131 0.000 1.434 131 D HN 0.787 nan 8.370 nan 0.000 0.509 132 L N -1.114 120.169 121.223 0.100 0.000 2.333 132 L HA 0.573 4.913 4.340 -0.000 0.000 0.263 132 L C -2.414 174.426 176.870 -0.051 0.000 1.014 132 L CA -2.176 52.665 54.840 0.000 0.000 0.820 132 L CB 2.423 44.398 42.059 -0.141 0.000 1.352 132 L HN 0.203 nan 8.230 nan 0.000 0.421 133 P HA 0.212 nan 4.420 nan 0.000 0.274 133 P C -0.751 176.500 177.300 -0.083 0.000 1.246 133 P CA -0.416 62.648 63.100 -0.061 0.000 0.795 133 P CB 0.492 32.163 31.700 -0.048 0.000 1.006 134 L N 1.425 122.598 121.223 -0.084 0.000 2.473 134 L HA 0.180 4.520 4.340 -0.000 0.000 0.268 134 L C 2.138 178.959 176.870 -0.081 0.000 1.215 134 L CA -0.086 54.703 54.840 -0.085 0.000 0.823 134 L CB 0.083 42.095 42.059 -0.077 0.000 1.099 134 L HN 0.409 nan 8.230 nan 0.000 0.483 135 R N 0.961 121.419 120.500 -0.070 0.000 2.091 135 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 135 R C 1.921 178.156 176.300 -0.109 0.000 1.136 135 R CA 1.855 57.918 56.100 -0.063 0.000 0.959 135 R CB -0.240 30.049 30.300 -0.018 0.000 0.856 135 R HN 0.757 nan 8.270 nan 0.000 0.437 136 E N 0.548 120.693 120.200 -0.091 0.000 2.331 136 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 136 E C 0.259 176.770 176.600 -0.148 0.000 1.008 136 E CA 1.202 57.532 56.400 -0.115 0.000 0.843 136 E CB -0.003 29.660 29.700 -0.062 0.000 0.761 136 E HN 0.295 nan 8.360 nan 0.000 0.507 137 D N 0.665 120.991 120.400 -0.124 0.000 2.402 137 D HA 0.235 4.875 4.640 -0.000 0.000 0.216 137 D C -0.061 176.171 176.300 -0.115 0.000 1.128 137 D CA 0.065 54.000 54.000 -0.108 0.000 0.833 137 D CB 0.522 41.278 40.800 -0.074 0.000 0.971 137 D HN 0.183 nan 8.370 nan 0.000 0.503 138 L N 1.557 122.686 121.223 -0.157 0.000 2.346 138 L HA 0.288 4.628 4.340 -0.000 0.000 0.274 138 L C -1.280 175.487 176.870 -0.171 0.000 1.007 138 L CA -1.842 52.923 54.840 -0.125 0.000 0.818 138 L CB 2.603 44.611 42.059 -0.085 0.000 1.284 138 L HN -0.301 nan 8.230 nan 0.000 0.424 139 P HA -0.114 nan 4.420 nan 0.000 0.218 139 P C 0.986 178.343 177.300 0.096 0.000 1.149 139 P CA 1.114 64.199 63.100 -0.025 0.000 0.817 139 P CB 0.337 32.039 31.700 0.004 0.000 0.785 140 G N -1.755 107.101 108.800 0.093 0.000 3.141 140 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.218 140 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.218 140 G C -0.223 174.835 174.900 0.264 0.000 1.170 140 G CA -0.189 45.014 45.100 0.171 0.000 0.769 140 G HN 0.232 nan 8.290 nan 0.000 0.546 141 H N -1.601 117.460 119.070 -0.015 0.000 2.776 141 H HA -0.200 4.355 4.556 -0.000 0.000 0.300 141 H C 1.901 177.214 175.328 -0.024 0.000 1.161 141 H CA 0.976 57.014 56.048 -0.018 0.000 1.147 141 H CB -1.517 28.238 29.762 -0.012 0.000 1.366 141 H HN 0.951 nan 8.280 nan 0.000 0.397 142 G N -1.120 107.709 108.800 0.050 0.000 2.195 142 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.246 142 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.246 142 G C 0.873 175.779 174.900 0.011 0.000 0.984 142 G CA 0.526 45.630 45.100 0.007 0.000 0.633 142 G HN 0.475 nan 8.290 nan 0.000 0.525 143 E N 0.516 120.739 120.200 0.038 0.000 2.481 143 E HA 0.413 4.763 4.350 -0.000 0.000 0.198 143 E C 1.598 178.212 176.600 0.023 0.000 1.027 143 E CA 0.733 57.148 56.400 0.026 0.000 0.900 143 E CB 0.232 29.948 29.700 0.026 0.000 0.993 143 E HN 0.669 nan 8.360 nan 0.000 0.482 144 G N 0.893 109.709 108.800 0.026 0.000 2.528 144 G HA2 0.378 4.338 3.960 -0.000 0.000 0.289 144 G HA3 0.378 4.338 3.960 -0.000 0.000 0.289 144 G C -2.494 172.413 174.900 0.011 0.000 1.192 144 G CA -1.423 43.690 45.100 0.022 0.000 0.921 144 G HN -0.078 nan 8.290 nan 0.000 0.512 145 P HA 0.193 nan 4.420 nan 0.000 0.264 145 P C 0.930 178.236 177.300 0.009 0.000 1.193 145 P CA 1.561 64.667 63.100 0.010 0.000 0.763 145 P CB 0.977 32.685 31.700 0.012 0.000 0.810 146 G N 2.705 111.510 108.800 0.009 0.000 2.184 146 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 146 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 146 G C 0.732 175.634 174.900 0.003 0.000 0.975 146 G CA 0.030 45.139 45.100 0.016 0.000 0.642 146 G HN 0.608 nan 8.290 nan 0.000 0.536 147 E N -0.066 120.123 120.200 -0.018 0.000 2.479 147 E HA 0.180 4.530 4.350 -0.000 0.000 0.193 147 E C 0.822 177.359 176.600 -0.104 0.000 1.049 147 E CA 0.442 56.814 56.400 -0.046 0.000 0.870 147 E CB 0.309 29.991 29.700 -0.029 0.000 0.944 147 E HN 0.478 nan 8.360 nan 0.000 0.492 148 K N 0.192 120.529 120.400 -0.104 0.000 2.536 148 K HA 0.355 4.674 4.320 -0.000 0.000 0.269 148 K C -0.926 175.617 176.600 -0.094 0.000 0.965 148 K CA -0.679 55.497 56.287 -0.185 0.000 0.860 148 K CB 1.765 34.206 32.500 -0.099 0.000 1.423 148 K HN -0.120 nan 8.250 nan 0.000 0.438 149 F N 1.440 121.329 119.950 -0.101 0.000 2.484 149 F HA 0.148 4.674 4.527 -0.000 0.000 0.360 149 F C 1.297 176.938 175.800 -0.264 0.000 1.101 149 F CA 0.095 57.933 58.000 -0.270 0.000 1.251 149 F CB 1.147 39.944 39.000 -0.339 0.000 1.132 149 F HN 0.526 nan 8.300 nan 0.000 0.570 150 T N -0.762 113.711 114.554 -0.136 0.000 2.831 150 T HA 0.574 4.924 4.350 -0.000 0.000 0.287 150 T C 0.574 175.168 174.700 -0.177 0.000 1.070 150 T CA -0.413 61.626 62.100 -0.101 0.000 1.010 150 T CB 1.556 70.399 68.868 -0.042 0.000 1.264 150 T HN 0.554 nan 8.240 nan 0.000 0.532 151 A N -0.187 122.594 122.820 -0.065 0.000 2.178 151 A HA 0.078 4.397 4.320 -0.000 0.000 0.218 151 A C 1.603 179.184 177.584 -0.006 0.000 1.157 151 A CA 1.280 53.306 52.037 -0.017 0.000 0.689 151 A CB -0.896 18.085 19.000 -0.031 0.000 0.787 151 A HN 0.829 nan 8.150 nan 0.000 0.465 152 E N -0.430 119.750 120.200 -0.033 0.000 2.474 152 E HA 0.093 4.443 4.350 -0.000 0.000 0.195 152 E C 0.136 176.736 176.600 -0.000 0.000 1.039 152 E CA 0.146 56.540 56.400 -0.010 0.000 0.881 152 E CB 0.019 29.712 29.700 -0.011 0.000 0.970 152 E HN 0.374 nan 8.360 nan 0.000 0.486 153 T N 1.676 116.192 114.554 -0.063 0.000 2.916 153 T HA 0.050 4.400 4.350 -0.000 0.000 0.303 153 T C 0.337 175.139 174.700 0.169 0.000 1.025 153 T CA -0.370 61.707 62.100 -0.038 0.000 1.142 153 T CB 0.403 69.090 68.868 -0.302 0.000 0.947 153 T HN 0.036 nan 8.240 nan 0.000 0.544 154 N N 0.964 119.768 118.700 0.174 0.000 2.482 154 N HA 0.056 4.795 4.740 -0.000 0.000 0.260 154 N C -0.979 174.755 175.510 0.373 0.000 1.236 154 N CA -0.182 53.001 53.050 0.220 0.000 0.938 154 N CB 0.146 38.706 38.487 0.122 0.000 1.128 154 N HN 0.382 nan 8.380 nan 0.000 0.448 155 Y N 1.529 121.858 120.300 0.048 0.000 2.359 155 Y HA 0.217 4.767 4.550 -0.000 0.000 0.330 155 Y C 0.697 176.576 175.900 -0.037 0.000 1.143 155 Y CA -0.170 57.899 58.100 -0.051 0.000 1.318 155 Y CB 0.386 38.787 38.460 -0.098 0.000 1.234 155 Y HN 0.614 nan 8.280 nan 0.000 0.522 156 N N 3.428 122.135 118.700 0.012 0.000 2.609 156 N HA 0.124 4.864 4.740 -0.000 0.000 0.251 156 N C -3.204 172.282 175.510 -0.040 0.000 1.526 156 N CA -1.215 51.843 53.050 0.013 0.000 0.931 156 N CB 0.579 39.099 38.487 0.055 0.000 1.460 156 N HN 0.163 nan 8.380 nan 0.000 0.526 157 P HA 0.103 nan 4.420 nan 0.000 0.265 157 P C 0.137 177.412 177.300 -0.042 0.000 1.193 157 P CA 0.141 63.171 63.100 -0.116 0.000 0.765 157 P CB 1.314 32.907 31.700 -0.179 0.000 0.823 158 S N 0.720 116.418 115.700 -0.003 0.000 2.486 158 S HA 0.036 4.506 4.470 -0.000 0.000 0.220 158 S C 1.118 175.723 174.600 0.008 0.000 1.011 158 S CA 0.286 58.500 58.200 0.023 0.000 0.921 158 S CB -0.067 63.175 63.200 0.070 0.000 0.785 158 S HN 0.771 nan 8.310 nan 0.000 0.517 159 S N 0.258 115.957 115.700 -0.002 0.000 2.709 159 S HA 0.537 5.007 4.470 -0.000 0.000 0.302 159 S C -2.769 171.796 174.600 -0.059 0.000 1.127 159 S CA -1.431 56.757 58.200 -0.021 0.000 0.905 159 S CB 1.304 64.513 63.200 0.014 0.000 1.151 159 S HN -0.213 nan 8.310 nan 0.000 0.510 160 P HA -0.081 nan 4.420 nan 0.000 0.216 160 P C 1.060 178.304 177.300 -0.092 0.000 1.150 160 P CA 1.007 64.033 63.100 -0.124 0.000 0.837 160 P CB -0.175 31.398 31.700 -0.212 0.000 0.786 161 Y N 1.268 121.424 120.300 -0.240 0.000 2.109 161 Y HA -0.208 4.342 4.550 -0.000 0.000 0.285 161 Y C 2.370 178.307 175.900 0.061 0.000 1.131 161 Y CA 2.194 60.281 58.100 -0.022 0.000 1.121 161 Y CB -1.182 37.282 38.460 0.007 0.000 0.987 161 Y HN -0.018 nan 8.280 nan 0.000 0.495 162 S N -0.322 115.143 115.700 -0.392 0.000 2.402 162 S HA -0.182 4.287 4.470 -0.000 0.000 0.229 162 S C 2.106 176.503 174.600 -0.338 0.000 1.021 162 S CA 1.264 59.164 58.200 -0.501 0.000 0.974 162 S CB -1.242 61.820 63.200 -0.230 0.000 0.800 162 S HN 0.617 nan 8.310 nan 0.000 0.484 163 S N 2.388 117.971 115.700 -0.195 0.000 2.387 163 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 163 S C 2.128 176.667 174.600 -0.101 0.000 1.026 163 S CA 1.298 59.416 58.200 -0.136 0.000 0.972 163 S CB -1.595 61.550 63.200 -0.091 0.000 0.814 163 S HN 0.808 nan 8.310 nan 0.000 0.477 164 T N -0.081 114.436 114.554 -0.061 0.000 2.904 164 T HA 0.104 4.454 4.350 -0.000 0.000 0.267 164 T C 1.780 176.512 174.700 0.053 0.000 1.059 164 T CA 0.612 62.736 62.100 0.040 0.000 1.137 164 T CB -0.255 68.714 68.868 0.168 0.000 0.879 164 T HN 0.138 nan 8.240 nan 0.000 0.467 165 K N 1.823 122.158 120.400 -0.107 0.000 2.025 165 K HA 0.234 4.554 4.320 -0.000 0.000 0.207 165 K C 2.794 179.361 176.600 -0.055 0.000 1.049 165 K CA 1.433 57.648 56.287 -0.119 0.000 0.933 165 K CB -1.138 31.131 32.500 -0.385 0.000 0.714 165 K HN 0.483 nan 8.250 nan 0.000 0.438 166 A N 1.548 124.266 122.820 -0.169 0.000 1.908 166 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 166 A C 2.416 180.085 177.584 0.142 0.000 1.181 166 A CA 2.297 54.263 52.037 -0.119 0.000 0.627 166 A CB -0.681 18.166 19.000 -0.255 0.000 0.818 166 A HN 0.316 nan 8.150 nan 0.000 0.445 167 A N 0.305 123.185 122.820 0.101 0.000 1.933 167 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 167 A C 2.520 180.304 177.584 0.332 0.000 1.175 167 A CA 2.448 54.588 52.037 0.171 0.000 0.628 167 A CB -0.973 18.027 19.000 -0.000 0.000 0.814 167 A HN 1.038 nan 8.150 nan 0.000 0.444 168 S N 0.140 116.016 115.700 0.294 0.000 2.383 168 S HA -0.166 4.303 4.470 -0.000 0.000 0.227 168 S C 1.401 175.959 174.600 -0.070 0.000 1.026 168 S CA 1.421 59.697 58.200 0.126 0.000 0.981 168 S CB -0.539 62.778 63.200 0.196 0.000 0.818 168 S HN 0.476 nan 8.310 nan 0.000 0.472 169 D N 2.100 122.558 120.400 0.096 0.000 2.123 169 D HA -0.007 4.633 4.640 -0.000 0.000 0.196 169 D C 1.954 178.274 176.300 0.033 0.000 0.992 169 D CA 1.104 55.159 54.000 0.091 0.000 0.833 169 D CB -0.488 40.502 40.800 0.317 0.000 0.954 169 D HN 0.374 nan 8.370 nan 0.000 0.455 170 L N 0.697 121.974 121.223 0.090 0.000 2.046 170 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 170 L C 2.493 179.396 176.870 0.055 0.000 1.077 170 L CA 0.929 55.791 54.840 0.037 0.000 0.747 170 L CB -0.643 41.455 42.059 0.063 0.000 0.896 170 L HN 0.160 nan 8.230 nan 0.000 0.432 171 I N -3.843 116.757 120.570 0.050 0.000 2.546 171 I HA -0.117 4.053 4.170 -0.000 0.000 0.255 171 I C 2.366 178.468 176.117 -0.025 0.000 1.163 171 I CA 0.645 61.971 61.300 0.043 0.000 1.457 171 I CB -0.493 37.373 38.000 -0.224 0.000 1.092 171 I HN -0.106 nan 8.210 nan 0.000 0.434 172 V N 2.089 121.893 119.914 -0.183 0.000 2.287 172 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 172 V C 2.697 178.800 176.094 0.015 0.000 1.053 172 V CA 2.256 64.444 62.300 -0.187 0.000 1.027 172 V CB -0.817 30.845 31.823 -0.268 0.000 0.646 172 V HN 0.453 nan 8.190 nan 0.000 0.447 173 K N 0.237 120.647 120.400 0.017 0.000 2.097 173 K HA -0.074 4.245 4.320 -0.000 0.000 0.205 173 K C 2.267 178.901 176.600 0.056 0.000 1.050 173 K CA 1.381 57.686 56.287 0.030 0.000 0.938 173 K CB -0.401 32.090 32.500 -0.016 0.000 0.718 173 K HN 0.472 nan 8.250 nan 0.000 0.442 174 A N 0.915 123.800 122.820 0.107 0.000 1.969 174 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 174 A C 1.790 179.410 177.584 0.059 0.000 1.169 174 A CA 0.790 52.875 52.037 0.080 0.000 0.635 174 A CB -0.732 18.361 19.000 0.155 0.000 0.810 174 A HN 0.462 nan 8.150 nan 0.000 0.445 175 W N -0.161 121.084 121.300 -0.092 0.000 2.425 175 W HA -0.078 4.582 4.660 -0.000 0.000 0.277 175 W C 1.926 178.434 176.519 -0.017 0.000 1.231 175 W CA 1.149 58.487 57.345 -0.011 0.000 1.248 175 W CB 0.108 29.575 29.460 0.012 0.000 1.117 175 W HN 0.218 nan 8.180 nan 0.000 0.568 176 V N 0.294 120.296 119.914 0.147 0.000 2.283 176 V HA -0.262 3.858 4.120 -0.000 0.000 0.243 176 V C 2.324 178.415 176.094 -0.006 0.000 1.039 176 V CA 2.057 64.404 62.300 0.078 0.000 1.016 176 V CB -0.781 31.081 31.823 0.066 0.000 0.650 176 V HN 0.054 nan 8.190 nan 0.000 0.449 177 R N 0.097 120.565 120.500 -0.055 0.000 2.075 177 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 177 R C 2.324 178.505 176.300 -0.198 0.000 1.126 177 R CA 2.030 58.068 56.100 -0.104 0.000 0.963 177 R CB -0.269 29.970 30.300 -0.103 0.000 0.858 177 R HN 0.469 nan 8.270 nan 0.000 0.435 178 S N -0.773 114.704 115.700 -0.372 0.000 2.406 178 S HA 0.073 4.543 4.470 -0.000 0.000 0.224 178 S C 1.022 175.205 174.600 -0.694 0.000 1.030 178 S CA 0.769 58.564 58.200 -0.674 0.000 0.958 178 S CB 0.129 62.635 63.200 -1.157 0.000 0.811 178 S HN 0.366 nan 8.310 nan 0.000 0.489 179 F N 0.082 119.914 119.950 -0.197 0.000 2.706 179 F HA 0.352 4.878 4.527 -0.000 0.000 0.313 179 F C 1.574 177.327 175.800 -0.078 0.000 1.096 179 F CA -0.095 57.803 58.000 -0.169 0.000 1.219 179 F CB 0.636 39.479 39.000 -0.261 0.000 1.051 179 F HN 0.266 nan 8.300 nan 0.000 0.568 180 G N 1.651 110.502 108.800 0.086 0.000 2.160 180 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.251 180 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.251 180 G C 0.098 175.060 174.900 0.104 0.000 1.008 180 G CA 0.038 45.184 45.100 0.076 0.000 0.724 180 G HN 0.133 nan 8.290 nan 0.000 0.514 181 V N 0.239 120.239 119.914 0.144 0.000 2.673 181 V HA 0.103 4.223 4.120 -0.000 0.000 0.303 181 V C 1.296 177.465 176.094 0.125 0.000 1.046 181 V CA 0.630 63.015 62.300 0.141 0.000 1.126 181 V CB 1.035 32.962 31.823 0.175 0.000 0.934 181 V HN 0.398 nan 8.190 nan 0.000 0.487 182 K N 4.411 124.889 120.400 0.129 0.000 2.243 182 K HA 0.459 4.778 4.320 -0.000 0.000 0.232 182 K C 0.102 176.806 176.600 0.173 0.000 1.237 182 K CA 0.069 56.440 56.287 0.139 0.000 1.161 182 K CB 0.127 32.712 32.500 0.143 0.000 1.505 182 K HN 0.758 nan 8.250 nan 0.000 0.271 183 A N 1.329 124.254 122.820 0.174 0.000 2.337 183 A HA 0.656 4.976 4.320 -0.000 0.000 0.331 183 A C -0.009 177.691 177.584 0.192 0.000 1.137 183 A CA -0.636 51.538 52.037 0.227 0.000 0.807 183 A CB 1.076 20.222 19.000 0.244 0.000 1.250 183 A HN 0.425 nan 8.150 nan 0.000 0.468 184 T N -1.100 113.578 114.554 0.208 0.000 2.906 184 T HA 0.792 5.142 4.350 -0.000 0.000 0.295 184 T C -0.575 174.186 174.700 0.102 0.000 1.075 184 T CA -0.494 61.751 62.100 0.240 0.000 1.005 184 T CB 1.077 70.170 68.868 0.376 0.000 1.136 184 T HN 0.510 nan 8.240 nan 0.000 0.498 185 I N 1.539 122.196 120.570 0.145 0.000 2.730 185 I HA 0.600 4.770 4.170 -0.000 0.000 0.298 185 I C -0.414 175.800 176.117 0.162 0.000 1.089 185 I CA -1.031 60.278 61.300 0.014 0.000 1.041 185 I CB 2.630 40.692 38.000 0.103 0.000 1.235 185 I HN 0.956 nan 8.210 nan 0.000 0.423 186 S N 2.825 118.551 115.700 0.044 0.000 2.538 186 S HA 0.608 5.077 4.470 -0.000 0.000 0.288 186 S C -1.088 173.524 174.600 0.020 0.000 1.108 186 S CA -0.938 57.344 58.200 0.136 0.000 0.971 186 S CB 1.630 64.965 63.200 0.224 0.000 1.041 186 S HN 0.611 nan 8.310 nan 0.000 0.483 187 N N 0.949 119.671 118.700 0.036 0.000 2.483 187 N HA 0.524 5.264 4.740 -0.000 0.000 0.267 187 N C -1.317 174.172 175.510 -0.034 0.000 0.998 187 N CA -0.403 52.636 53.050 -0.018 0.000 0.918 187 N CB 1.560 40.071 38.487 0.039 0.000 1.215 187 N HN 0.756 nan 8.380 nan 0.000 0.500 188 C N 2.038 121.265 119.300 -0.122 0.000 2.397 188 C HA 0.687 5.147 4.460 -0.000 0.000 0.343 188 C C 0.975 175.879 174.990 -0.142 0.000 1.188 188 C CA -0.349 58.534 59.018 -0.225 0.000 1.992 188 C CB 0.138 27.494 27.740 -0.640 0.000 2.358 188 C HN 0.876 nan 8.230 nan 0.000 0.518 189 S N 3.859 119.498 115.700 -0.101 0.000 2.640 189 S HA 0.254 4.724 4.470 -0.000 0.000 0.262 189 S C -0.039 174.527 174.600 -0.056 0.000 1.232 189 S CA -0.445 57.721 58.200 -0.057 0.000 0.988 189 S CB 0.104 63.304 63.200 0.000 0.000 1.034 189 S HN 0.844 nan 8.310 nan 0.000 0.569 190 N N 2.114 120.754 118.700 -0.100 0.000 2.414 190 N HA 0.012 4.752 4.740 -0.000 0.000 0.268 190 N C -0.416 175.228 175.510 0.222 0.000 1.286 190 N CA 0.365 53.361 53.050 -0.090 0.000 0.896 190 N CB -0.145 37.928 38.487 -0.690 0.000 1.093 190 N HN 0.533 nan 8.380 nan 0.000 0.480 191 N N 1.699 120.613 118.700 0.355 0.000 2.515 191 N HA 0.259 4.998 4.740 -0.000 0.000 0.279 191 N C -0.915 175.066 175.510 0.786 0.000 1.164 191 N CA -0.130 53.207 53.050 0.478 0.000 0.982 191 N CB 1.002 39.697 38.487 0.348 0.000 1.170 191 N HN 0.502 nan 8.380 nan 0.000 0.474 192 Y N -1.860 118.760 120.300 0.532 0.000 2.625 192 Y HA 0.733 5.282 4.550 -0.000 0.000 0.338 192 Y C -0.203 175.752 175.900 0.093 0.000 1.123 192 Y CA -0.708 57.603 58.100 0.351 0.000 1.046 192 Y CB 1.238 39.860 38.460 0.270 0.000 1.299 192 Y HN 0.734 nan 8.280 nan 0.000 0.464 193 G N 0.666 109.455 108.800 -0.019 0.000 2.340 193 G HA2 0.277 4.237 3.960 -0.000 0.000 0.282 193 G HA3 0.277 4.237 3.960 -0.000 0.000 0.282 193 G C -3.479 171.252 174.900 -0.282 0.000 1.312 193 G CA -1.068 43.839 45.100 -0.321 0.000 0.942 193 G HN 0.575 nan 8.290 nan 0.000 0.495 194 P HA 0.418 nan 4.420 nan 0.000 0.269 194 P C -0.380 176.246 177.300 -1.124 0.000 1.215 194 P CA 0.764 62.857 63.100 -1.677 0.000 0.780 194 P CB -0.067 30.350 31.700 -2.139 0.000 0.898 195 Y N -2.634 116.643 120.300 -1.705 0.000 4.841 195 Y HA -0.264 4.286 4.550 -0.000 0.000 0.242 195 Y C 0.766 176.581 175.900 -0.141 0.000 1.002 195 Y CA 0.477 58.052 58.100 -0.874 0.000 2.011 195 Y CB -2.080 36.162 38.460 -0.363 0.000 1.554 195 Y HN 0.414 nan 8.280 nan 0.000 0.618 196 Q N 1.467 121.065 119.800 -0.336 0.000 2.286 196 Q HA 0.115 4.455 4.340 -0.000 0.000 0.257 196 Q C 0.494 176.617 176.000 0.205 0.000 0.941 196 Q CA -0.546 54.891 55.803 -0.610 0.000 0.912 196 Q CB 0.553 28.530 28.738 -1.269 0.000 1.192 196 Q HN 0.344 nan 8.270 nan 0.000 0.410 197 H N 4.807 123.992 119.070 0.192 0.000 3.001 197 H HA -0.070 4.486 4.556 -0.000 0.000 0.334 197 H C 1.025 176.445 175.328 0.152 0.000 1.034 197 H CA 0.844 57.041 56.048 0.249 0.000 1.420 197 H CB 0.696 30.562 29.762 0.173 0.000 1.405 197 H HN 0.816 nan 8.280 nan 0.000 0.593 198 I N 1.739 122.214 120.570 -0.158 0.000 3.241 198 I HA -0.106 4.064 4.170 -0.000 0.000 0.280 198 I C 1.503 177.684 176.117 0.106 0.000 1.320 198 I CA 0.917 62.170 61.300 -0.079 0.000 1.413 198 I CB -0.321 37.590 38.000 -0.149 0.000 1.060 198 I HN 0.607 nan 8.210 nan 0.000 0.500 199 E N 1.428 121.864 120.200 0.394 0.000 2.299 199 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 199 E C 0.340 177.055 176.600 0.193 0.000 0.998 199 E CA -0.055 56.569 56.400 0.372 0.000 0.851 199 E CB 0.098 29.928 29.700 0.216 0.000 0.795 199 E HN 0.334 nan 8.360 nan 0.000 0.492 200 K N 0.880 121.336 120.400 0.094 0.000 2.237 200 K HA 0.029 4.349 4.320 -0.000 0.000 0.270 200 K C 0.598 177.281 176.600 0.138 0.000 1.015 200 K CA -0.377 55.966 56.287 0.094 0.000 0.949 200 K CB 0.421 32.976 32.500 0.091 0.000 0.976 200 K HN -0.010 nan 8.250 nan 0.000 0.472 201 F N 2.619 122.596 119.950 0.045 0.000 2.037 201 F HA -0.333 4.194 4.527 -0.000 0.000 0.296 201 F C 1.893 177.628 175.800 -0.108 0.000 1.132 201 F CA 1.826 59.814 58.000 -0.020 0.000 1.211 201 F CB -0.471 38.588 39.000 0.099 0.000 0.951 201 F HN 0.523 nan 8.300 nan 0.000 0.503 202 I N 0.123 120.484 120.570 -0.347 0.000 2.142 202 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 202 I C -0.487 175.289 176.117 -0.568 0.000 1.078 202 I CA 1.668 62.586 61.300 -0.638 0.000 1.343 202 I CB -1.843 35.842 38.000 -0.525 0.000 1.046 202 I HN 0.165 nan 8.210 nan 0.000 0.405 203 P HA -0.183 nan 4.420 nan 0.000 0.216 203 P C 1.548 178.478 177.300 -0.617 0.000 1.150 203 P CA 1.418 64.048 63.100 -0.783 0.000 0.837 203 P CB -0.155 31.212 31.700 -0.554 0.000 0.786 204 R N -0.135 120.144 120.500 -0.368 0.000 2.073 204 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 204 R C 2.158 178.267 176.300 -0.318 0.000 1.134 204 R CA 1.545 57.486 56.100 -0.266 0.000 0.952 204 R CB -0.425 29.814 30.300 -0.102 0.000 0.850 204 R HN 0.100 nan 8.270 nan 0.000 0.433 205 Q N 0.552 120.124 119.800 -0.380 0.000 2.046 205 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 205 Q C 2.243 178.034 176.000 -0.347 0.000 0.975 205 Q CA 1.453 57.045 55.803 -0.352 0.000 0.836 205 Q CB -0.367 28.089 28.738 -0.470 0.000 0.896 205 Q HN 0.456 nan 8.270 nan 0.000 0.428 206 I N 1.119 121.424 120.570 -0.441 0.000 2.127 206 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 206 I C 2.395 178.270 176.117 -0.403 0.000 1.075 206 I CA 1.915 62.974 61.300 -0.401 0.000 1.334 206 I CB -0.761 36.946 38.000 -0.488 0.000 1.040 206 I HN 0.305 nan 8.210 nan 0.000 0.405 207 T N -1.866 112.311 114.554 -0.628 0.000 2.951 207 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 207 T C 1.673 176.095 174.700 -0.464 0.000 1.073 207 T CA 1.124 62.695 62.100 -0.881 0.000 1.134 207 T CB -0.411 67.468 68.868 -1.649 0.000 0.884 207 T HN 0.178 nan 8.240 nan 0.000 0.479 208 N N 1.483 120.003 118.700 -0.299 0.000 2.142 208 N HA 0.118 4.858 4.740 -0.000 0.000 0.186 208 N C 1.792 177.259 175.510 -0.071 0.000 1.023 208 N CA 1.023 53.995 53.050 -0.130 0.000 0.852 208 N CB -0.457 37.967 38.487 -0.106 0.000 0.998 208 N HN 0.458 nan 8.380 nan 0.000 0.424 209 I N 0.559 121.069 120.570 -0.099 0.000 2.179 209 I HA -0.247 3.922 4.170 -0.000 0.000 0.242 209 I C 1.879 177.997 176.117 0.001 0.000 1.088 209 I CA 0.861 62.132 61.300 -0.049 0.000 1.357 209 I CB -0.235 37.721 38.000 -0.073 0.000 1.051 209 I HN 0.111 nan 8.210 nan 0.000 0.409 210 L N 0.447 121.678 121.223 0.014 0.000 2.131 210 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 210 L C 2.425 179.415 176.870 0.200 0.000 1.092 210 L CA 1.107 56.028 54.840 0.136 0.000 0.759 210 L CB -0.547 41.676 42.059 0.274 0.000 0.903 210 L HN 0.248 nan 8.230 nan 0.000 0.435 211 A N -0.682 122.253 122.820 0.192 0.000 2.275 211 A HA 0.344 4.664 4.320 -0.000 0.000 0.212 211 A C 1.647 179.293 177.584 0.104 0.000 1.201 211 A CA 0.602 52.759 52.037 0.200 0.000 0.843 211 A CB -0.268 18.880 19.000 0.247 0.000 0.873 211 A HN 0.486 nan 8.150 nan 0.000 0.492 212 G N -0.664 108.177 108.800 0.068 0.000 2.147 212 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 212 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 212 G C 0.022 174.942 174.900 0.034 0.000 1.005 212 G CA 0.461 45.587 45.100 0.043 0.000 0.713 212 G HN 0.488 nan 8.290 nan 0.000 0.515 213 I N 0.074 120.663 120.570 0.030 0.000 2.525 213 I HA 0.378 4.548 4.170 -0.000 0.000 0.301 213 I C 0.482 176.604 176.117 0.009 0.000 0.992 213 I CA -1.189 60.125 61.300 0.024 0.000 1.162 213 I CB 1.359 39.377 38.000 0.031 0.000 1.332 213 I HN -0.205 nan 8.210 nan 0.000 0.458 214 K N 4.838 125.247 120.400 0.014 0.000 2.350 214 K HA 0.288 4.608 4.320 -0.000 0.000 0.279 214 K C -2.385 174.226 176.600 0.018 0.000 1.027 214 K CA -1.457 54.841 56.287 0.018 0.000 0.969 214 K CB 0.492 33.004 32.500 0.020 0.000 0.954 214 K HN 0.177 nan 8.250 nan 0.000 0.474 215 P HA 0.088 nan 4.420 nan 0.000 0.272 215 P C -0.623 176.715 177.300 0.064 0.000 1.230 215 P CA 0.023 63.122 63.100 -0.001 0.000 0.788 215 P CB 0.600 32.281 31.700 -0.030 0.000 0.949 216 K N 1.917 122.347 120.400 0.050 0.000 2.376 216 K HA 0.500 4.819 4.320 -0.000 0.000 0.257 216 K C -1.071 175.624 176.600 0.157 0.000 0.939 216 K CA -0.777 55.576 56.287 0.109 0.000 0.809 216 K CB 1.721 34.263 32.500 0.070 0.000 1.121 216 K HN 0.297 nan 8.250 nan 0.000 0.425 217 L N 3.486 124.828 121.223 0.198 0.000 2.325 217 L HA 0.378 4.718 4.340 -0.000 0.000 0.281 217 L C -1.150 175.924 176.870 0.341 0.000 1.004 217 L CA -0.586 54.363 54.840 0.182 0.000 0.823 217 L CB 0.622 42.705 42.059 0.041 0.000 1.236 217 L HN 0.338 nan 8.230 nan 0.000 0.415 218 Y N 5.519 125.852 120.300 0.055 0.000 2.605 218 Y HA 0.424 4.974 4.550 -0.000 0.000 0.336 218 Y C 1.400 177.377 175.900 0.127 0.000 1.111 218 Y CA 0.340 58.480 58.100 0.067 0.000 1.422 218 Y CB -0.033 38.439 38.460 0.021 0.000 1.193 218 Y HN 0.903 nan 8.280 nan 0.000 0.526 219 G N 3.973 112.933 108.800 0.267 0.000 2.611 219 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.301 219 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.301 219 G C 0.745 175.816 174.900 0.285 0.000 1.233 219 G CA 0.493 45.711 45.100 0.197 0.000 0.993 219 G HN 0.518 nan 8.290 nan 0.000 0.553 220 E N 2.045 122.355 120.200 0.183 0.000 2.476 220 E HA 0.352 4.701 4.350 -0.000 0.000 0.196 220 E C 1.598 178.309 176.600 0.186 0.000 1.029 220 E CA 1.108 57.638 56.400 0.217 0.000 0.896 220 E CB 0.050 29.794 29.700 0.073 0.000 1.012 220 E HN 2.103 nan 8.360 nan 0.000 0.475 221 G N 3.071 111.952 108.800 0.136 0.000 2.225 221 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.264 221 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.264 221 G C 0.928 175.824 174.900 -0.005 0.000 1.060 221 G CA 0.975 46.102 45.100 0.045 0.000 0.833 221 G HN 0.444 nan 8.290 nan 0.000 0.498 222 K N -0.621 119.765 120.400 -0.023 0.000 2.296 222 K HA 0.024 4.344 4.320 -0.000 0.000 0.200 222 K C 0.780 177.312 176.600 -0.113 0.000 1.048 222 K CA 0.603 56.856 56.287 -0.055 0.000 0.966 222 K CB -0.004 32.462 32.500 -0.056 0.000 0.754 222 K HN 0.389 nan 8.250 nan 0.000 0.466 223 N N 1.345 119.937 118.700 -0.180 0.000 2.412 223 N HA 0.025 4.765 4.740 -0.000 0.000 0.254 223 N C -1.161 174.229 175.510 -0.199 0.000 1.232 223 N CA -0.018 52.865 53.050 -0.277 0.000 0.880 223 N CB 1.060 39.267 38.487 -0.466 0.000 1.076 223 N HN -0.062 nan 8.380 nan 0.000 0.458 224 V N 2.833 122.616 119.914 -0.219 0.000 2.435 224 V HA 0.477 4.597 4.120 -0.000 0.000 0.290 224 V C 0.120 176.093 176.094 -0.203 0.000 1.030 224 V CA -0.674 61.532 62.300 -0.158 0.000 0.881 224 V CB 1.158 32.902 31.823 -0.132 0.000 0.983 224 V HN 0.592 nan 8.190 nan 0.000 0.445 225 R N 2.034 122.431 120.500 -0.171 0.000 2.670 225 R HA 0.424 4.763 4.340 -0.000 0.000 0.289 225 R C -1.052 174.999 176.300 -0.415 0.000 0.965 225 R CA -0.833 55.065 56.100 -0.336 0.000 0.899 225 R CB 2.004 31.922 30.300 -0.636 0.000 1.173 225 R HN 0.647 nan 8.270 nan 0.000 0.456 226 D N 2.196 122.409 120.400 -0.312 0.000 2.456 226 D HA 0.149 4.789 4.640 -0.000 0.000 0.219 226 D C -0.612 175.577 176.300 -0.185 0.000 1.126 226 D CA -0.352 53.551 54.000 -0.162 0.000 0.890 226 D CB 0.330 41.110 40.800 -0.033 0.000 1.025 226 D HN 0.212 nan 8.370 nan 0.000 0.511 227 W N 4.016 125.357 121.300 0.068 0.000 2.272 227 W HA 0.408 5.068 4.660 -0.000 0.000 0.318 227 W C 0.603 177.338 176.519 0.360 0.000 1.255 227 W CA -0.636 56.831 57.345 0.203 0.000 1.200 227 W CB 0.780 30.252 29.460 0.021 0.000 1.170 227 W HN 0.203 nan 8.180 nan 0.000 0.549 228 I N 2.962 123.951 120.570 0.698 0.000 2.656 228 I HA 0.192 4.361 4.170 -0.000 0.000 0.292 228 I C -0.405 175.926 176.117 0.358 0.000 1.144 228 I CA -1.077 60.540 61.300 0.529 0.000 1.038 228 I CB 1.405 39.601 38.000 0.327 0.000 1.244 228 I HN 0.387 nan 8.210 nan 0.000 0.420 229 H N 5.036 124.139 119.070 0.055 0.000 2.764 229 H HA 0.032 4.588 4.556 -0.000 0.000 0.341 229 H C 0.826 176.013 175.328 -0.236 0.000 1.072 229 H CA 1.163 56.915 56.048 -0.494 0.000 1.444 229 H CB 1.835 31.258 29.762 -0.565 0.000 1.458 229 H HN 0.842 nan 8.280 nan 0.000 0.572 230 T N 3.056 117.343 114.554 -0.445 0.000 2.778 230 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 230 T C 1.533 176.216 174.700 -0.029 0.000 1.050 230 T CA 2.015 63.989 62.100 -0.211 0.000 1.137 230 T CB -0.092 68.484 68.868 -0.486 0.000 0.860 230 T HN 0.712 nan 8.240 nan 0.000 0.468 231 N N 0.188 118.941 118.700 0.087 0.000 2.166 231 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 231 N C 1.410 176.976 175.510 0.093 0.000 1.019 231 N CA 1.315 54.346 53.050 -0.032 0.000 0.856 231 N CB -0.060 38.157 38.487 -0.450 0.000 0.993 231 N HN 0.426 nan 8.380 nan 0.000 0.426 232 D N -0.417 120.100 120.400 0.194 0.000 2.234 232 D HA -0.108 4.531 4.640 -0.000 0.000 0.205 232 D C 1.523 178.127 176.300 0.506 0.000 0.962 232 D CA 0.760 55.020 54.000 0.433 0.000 0.855 232 D CB -0.186 40.915 40.800 0.502 0.000 0.951 232 D HN 0.467 nan 8.370 nan 0.000 0.500 233 H N 0.090 119.271 119.070 0.185 0.000 2.357 233 H HA -0.037 4.519 4.556 -0.000 0.000 0.301 233 H C 1.939 177.292 175.328 0.043 0.000 1.082 233 H CA 1.002 57.093 56.048 0.071 0.000 1.342 233 H CB 0.513 30.282 29.762 0.011 0.000 1.389 233 H HN -0.067 nan 8.280 nan 0.000 0.511 234 S N -0.335 115.422 115.700 0.095 0.000 2.359 234 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 234 S C 2.322 176.874 174.600 -0.079 0.000 1.035 234 S CA 1.858 60.080 58.200 0.036 0.000 1.018 234 S CB -0.436 62.727 63.200 -0.061 0.000 0.876 234 S HN 0.743 nan 8.310 nan 0.000 0.448 235 T N -0.163 114.340 114.554 -0.085 0.000 2.915 235 T HA 0.018 4.368 4.350 -0.000 0.000 0.269 235 T C 1.916 176.745 174.700 0.215 0.000 1.071 235 T CA 1.286 63.407 62.100 0.035 0.000 1.132 235 T CB -0.803 68.221 68.868 0.259 0.000 0.878 235 T HN 0.367 nan 8.240 nan 0.000 0.479 236 G N 1.139 109.979 108.800 0.067 0.000 2.404 236 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.215 236 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.215 236 G C 1.627 176.344 174.900 -0.305 0.000 1.174 236 G CA 0.820 45.620 45.100 -0.500 0.000 0.780 236 G HN 0.464 nan 8.290 nan 0.000 0.537 237 V N 0.006 119.810 119.914 -0.184 0.000 2.343 237 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 237 V C 2.281 178.236 176.094 -0.231 0.000 1.051 237 V CA 1.590 63.680 62.300 -0.349 0.000 1.036 237 V CB -0.507 31.054 31.823 -0.436 0.000 0.654 237 V HN 0.637 nan 8.190 nan 0.000 0.451 238 W N 0.836 122.116 121.300 -0.033 0.000 2.358 238 W HA -0.213 4.447 4.660 -0.000 0.000 0.303 238 W C 2.419 178.938 176.519 0.001 0.000 1.208 238 W CA 1.963 59.373 57.345 0.108 0.000 1.274 238 W CB -0.195 29.408 29.460 0.238 0.000 1.138 238 W HN 0.313 nan 8.180 nan 0.000 0.515 239 A N 0.759 123.607 122.820 0.047 0.000 1.902 239 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 239 A C 2.019 179.451 177.584 -0.252 0.000 1.181 239 A CA 1.948 53.964 52.037 -0.035 0.000 0.623 239 A CB -1.046 17.987 19.000 0.055 0.000 0.818 239 A HN 0.318 nan 8.150 nan 0.000 0.443 240 I N -0.854 119.475 120.570 -0.403 0.000 2.252 240 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 240 I C 2.422 178.294 176.117 -0.409 0.000 1.102 240 I CA 1.140 62.122 61.300 -0.530 0.000 1.385 240 I CB -0.306 37.303 38.000 -0.652 0.000 1.064 240 I HN 0.406 nan 8.210 nan 0.000 0.414 241 L N 0.828 121.750 121.223 -0.502 0.000 2.012 241 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 241 L C 2.590 179.312 176.870 -0.246 0.000 1.073 241 L CA 2.664 57.248 54.840 -0.428 0.000 0.748 241 L CB -0.903 40.822 42.059 -0.557 0.000 0.891 241 L HN 0.451 nan 8.230 nan 0.000 0.431 242 T N -4.553 109.787 114.554 -0.357 0.000 3.035 242 T HA 0.025 4.375 4.350 -0.000 0.000 0.259 242 T C 1.488 176.132 174.700 -0.093 0.000 1.078 242 T CA 0.797 62.777 62.100 -0.199 0.000 1.132 242 T CB -0.109 68.535 68.868 -0.373 0.000 0.900 242 T HN 0.429 nan 8.240 nan 0.000 0.480 243 K N 0.721 121.056 120.400 -0.108 0.000 2.477 243 K HA 0.348 4.668 4.320 -0.000 0.000 0.208 243 K C 1.116 177.691 176.600 -0.042 0.000 1.117 243 K CA -0.320 55.939 56.287 -0.048 0.000 1.039 243 K CB 1.096 33.583 32.500 -0.022 0.000 0.937 243 K HN 0.342 nan 8.250 nan 0.000 0.570 244 G N 1.686 110.431 108.800 -0.092 0.000 2.636 244 G HA2 0.068 4.028 3.960 -0.000 0.000 0.246 244 G HA3 0.068 4.028 3.960 -0.000 0.000 0.246 244 G C -0.708 174.271 174.900 0.132 0.000 1.216 244 G CA -0.324 44.756 45.100 -0.032 0.000 0.854 244 G HN 0.128 nan 8.290 nan 0.000 0.572 245 R N 1.045 121.708 120.500 0.271 0.000 2.297 245 R HA 0.349 4.689 4.340 -0.000 0.000 0.308 245 R C 0.094 176.503 176.300 0.181 0.000 1.029 245 R CA -0.877 55.337 56.100 0.190 0.000 0.929 245 R CB 0.556 30.956 30.300 0.166 0.000 1.046 245 R HN 0.360 nan 8.270 nan 0.000 0.461 246 M N 3.303 122.982 119.600 0.132 0.000 2.260 246 M HA 0.072 4.552 4.480 -0.000 0.000 0.348 246 M C 1.238 177.597 176.300 0.099 0.000 1.342 246 M CA 1.743 57.116 55.300 0.122 0.000 1.040 246 M CB 0.600 33.261 32.600 0.101 0.000 1.810 246 M HN 0.956 nan 8.290 nan 0.000 0.453 247 G N 1.948 110.809 108.800 0.102 0.000 2.199 247 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.254 247 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.254 247 G C 0.128 175.049 174.900 0.035 0.000 0.982 247 G CA -0.060 45.078 45.100 0.064 0.000 0.632 247 G HN 0.594 nan 8.290 nan 0.000 0.529 248 E N 0.805 121.031 120.200 0.042 0.000 2.319 248 E HA 0.559 4.908 4.350 -0.000 0.000 0.268 248 E C -0.129 176.405 176.600 -0.109 0.000 1.050 248 E CA 0.018 56.360 56.400 -0.097 0.000 0.878 248 E CB 1.223 30.784 29.700 -0.231 0.000 1.066 248 E HN 0.146 nan 8.360 nan 0.000 0.406 249 T N 2.322 116.737 114.554 -0.231 0.000 2.797 249 T HA 0.483 4.833 4.350 -0.000 0.000 0.279 249 T C -0.872 173.654 174.700 -0.291 0.000 0.991 249 T CA -0.422 61.621 62.100 -0.096 0.000 0.979 249 T CB 0.216 69.093 68.868 0.015 0.000 0.943 249 T HN 0.189 nan 8.240 nan 0.000 0.444 250 Y N 1.883 122.225 120.300 0.069 0.000 2.409 250 Y HA 0.591 5.141 4.550 -0.000 0.000 0.343 250 Y C -0.539 175.374 175.900 0.021 0.000 0.973 250 Y CA -1.321 56.799 58.100 0.033 0.000 1.064 250 Y CB 1.145 39.600 38.460 -0.008 0.000 1.207 250 Y HN 0.350 nan 8.280 nan 0.000 0.452 251 L N 4.520 125.833 121.223 0.151 0.000 2.289 251 L HA 0.483 4.823 4.340 -0.000 0.000 0.285 251 L C -0.481 176.397 176.870 0.013 0.000 1.049 251 L CA -0.342 54.556 54.840 0.098 0.000 0.804 251 L CB 0.832 42.956 42.059 0.108 0.000 1.195 251 L HN 0.487 nan 8.230 nan 0.000 0.428 252 I N 2.641 123.171 120.570 -0.066 0.000 2.362 252 I HA 0.744 4.913 4.170 -0.000 0.000 0.289 252 I C 0.402 176.496 176.117 -0.039 0.000 0.994 252 I CA -0.279 60.898 61.300 -0.206 0.000 1.158 252 I CB 1.584 39.370 38.000 -0.356 0.000 1.315 252 I HN 0.673 nan 8.210 nan 0.000 0.451 253 G N 3.428 112.311 108.800 0.137 0.000 2.698 253 G HA2 0.594 4.554 3.960 -0.000 0.000 0.293 253 G HA3 0.594 4.554 3.960 -0.000 0.000 0.293 253 G C -0.683 174.445 174.900 0.380 0.000 1.437 253 G CA -0.330 44.901 45.100 0.218 0.000 0.852 253 G HN 0.625 nan 8.290 nan 0.000 0.499 254 A N 0.593 123.601 122.820 0.313 0.000 2.564 254 A HA 0.554 4.874 4.320 -0.000 0.000 0.279 254 A C 0.613 178.319 177.584 0.203 0.000 1.232 254 A CA 0.830 53.040 52.037 0.289 0.000 0.950 254 A CB -0.160 19.036 19.000 0.328 0.000 1.138 254 A HN 1.285 nan 8.150 nan 0.000 0.526 255 D N -0.728 119.771 120.400 0.166 0.000 2.746 255 D HA -0.145 4.495 4.640 -0.000 0.000 0.241 255 D C 0.495 176.863 176.300 0.113 0.000 1.140 255 D CA 1.284 55.353 54.000 0.114 0.000 0.707 255 D CB -1.354 39.505 40.800 0.098 0.000 1.034 255 D HN 0.558 nan 8.370 nan 0.000 0.423 256 G N 1.502 110.375 108.800 0.121 0.000 4.951 256 G HA2 0.359 4.319 3.960 -0.000 0.000 0.282 256 G HA3 0.359 4.319 3.960 -0.000 0.000 0.282 256 G C -0.034 174.899 174.900 0.054 0.000 1.301 256 G CA -0.590 44.575 45.100 0.109 0.000 0.975 256 G HN 0.264 nan 8.290 nan 0.000 0.589 257 E N 1.211 121.425 120.200 0.023 0.000 2.376 257 E HA 0.354 4.703 4.350 -0.000 0.000 0.266 257 E C -0.199 176.402 176.600 0.003 0.000 1.009 257 E CA 0.559 56.956 56.400 -0.005 0.000 0.902 257 E CB 0.873 30.559 29.700 -0.023 0.000 0.972 257 E HN 0.213 nan 8.360 nan 0.000 0.439 258 K N 2.174 122.595 120.400 0.036 0.000 2.557 258 K HA 0.161 4.481 4.320 -0.000 0.000 0.261 258 K C -1.138 175.510 176.600 0.081 0.000 0.932 258 K CA -0.947 55.365 56.287 0.041 0.000 0.829 258 K CB 1.574 34.060 32.500 -0.022 0.000 1.358 258 K HN 0.537 nan 8.250 nan 0.000 0.430 259 N N 0.515 119.238 118.700 0.039 0.000 2.513 259 N HA 0.092 4.832 4.740 -0.000 0.000 0.274 259 N C 0.356 175.910 175.510 0.074 0.000 1.189 259 N CA -0.365 52.698 53.050 0.021 0.000 0.975 259 N CB 0.472 38.953 38.487 -0.010 0.000 1.157 259 N HN 0.374 nan 8.380 nan 0.000 0.465 260 N N 0.749 119.464 118.700 0.024 0.000 2.149 260 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 260 N C 1.157 176.742 175.510 0.126 0.000 1.019 260 N CA 1.165 54.236 53.050 0.035 0.000 0.857 260 N CB -0.333 37.961 38.487 -0.323 0.000 0.997 260 N HN 0.650 nan 8.380 nan 0.000 0.426 261 K N 1.805 122.222 120.400 0.029 0.000 2.032 261 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 261 K C 1.846 178.436 176.600 -0.017 0.000 1.048 261 K CA 1.577 57.853 56.287 -0.017 0.000 0.927 261 K CB -0.351 32.150 32.500 0.001 0.000 0.712 261 K HN 0.514 nan 8.250 nan 0.000 0.441 262 E N -0.345 119.865 120.200 0.016 0.000 2.208 262 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 262 E C 1.686 178.296 176.600 0.016 0.000 0.988 262 E CA 1.165 57.573 56.400 0.012 0.000 0.828 262 E CB -0.162 29.550 29.700 0.019 0.000 0.763 262 E HN 0.081 nan 8.360 nan 0.000 0.478 263 V N 1.339 121.284 119.914 0.051 0.000 2.307 263 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 263 V C 2.410 178.457 176.094 -0.078 0.000 1.045 263 V CA 1.518 63.834 62.300 0.026 0.000 1.024 263 V CB -0.498 31.375 31.823 0.083 0.000 0.651 263 V HN 0.299 nan 8.190 nan 0.000 0.449 264 L N 0.270 121.459 121.223 -0.058 0.000 2.046 264 L HA -0.133 4.206 4.340 -0.000 0.000 0.208 264 L C 2.437 179.202 176.870 -0.175 0.000 1.077 264 L CA 1.960 56.688 54.840 -0.187 0.000 0.747 264 L CB -0.879 41.057 42.059 -0.204 0.000 0.896 264 L HN 0.251 nan 8.230 nan 0.000 0.432 265 E N -0.392 119.731 120.200 -0.129 0.000 2.110 265 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 265 E C 2.209 178.772 176.600 -0.063 0.000 0.988 265 E CA 1.277 57.627 56.400 -0.083 0.000 0.804 265 E CB -0.573 29.101 29.700 -0.043 0.000 0.745 265 E HN 0.421 nan 8.360 nan 0.000 0.458 266 L N 0.873 122.061 121.223 -0.059 0.000 2.093 266 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 266 L C 2.187 178.997 176.870 -0.100 0.000 1.085 266 L CA 1.232 56.039 54.840 -0.055 0.000 0.755 266 L CB -0.423 41.624 42.059 -0.021 0.000 0.904 266 L HN 0.065 nan 8.230 nan 0.000 0.435 267 I N -1.372 119.109 120.570 -0.148 0.000 2.179 267 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 267 I C 2.354 178.394 176.117 -0.129 0.000 1.088 267 I CA 1.261 62.452 61.300 -0.182 0.000 1.357 267 I CB -0.296 37.545 38.000 -0.265 0.000 1.051 267 I HN 0.236 nan 8.210 nan 0.000 0.409 268 L N 0.399 121.558 121.223 -0.107 0.000 2.012 268 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 268 L C 2.679 179.523 176.870 -0.044 0.000 1.073 268 L CA 1.639 56.442 54.840 -0.062 0.000 0.748 268 L CB -0.648 41.392 42.059 -0.032 0.000 0.891 268 L HN 0.332 nan 8.230 nan 0.000 0.431 269 E N 0.786 120.962 120.200 -0.041 0.000 2.038 269 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 269 E C 2.118 178.698 176.600 -0.035 0.000 1.000 269 E CA 1.524 57.907 56.400 -0.028 0.000 0.803 269 E CB 0.039 29.725 29.700 -0.024 0.000 0.750 269 E HN 0.394 nan 8.360 nan 0.000 0.448 270 K N -0.423 119.945 120.400 -0.052 0.000 2.209 270 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 270 K C 1.756 178.329 176.600 -0.045 0.000 1.048 270 K CA 1.230 57.486 56.287 -0.053 0.000 0.940 270 K CB -0.026 32.428 32.500 -0.078 0.000 0.729 270 K HN 0.301 nan 8.250 nan 0.000 0.451 271 M N -0.276 119.295 119.600 -0.049 0.000 2.453 271 M HA 0.140 4.620 4.480 -0.000 0.000 0.239 271 M C 0.457 176.743 176.300 -0.023 0.000 1.151 271 M CA 0.078 55.355 55.300 -0.038 0.000 0.989 271 M CB 0.965 33.534 32.600 -0.052 0.000 1.548 271 M HN 0.311 nan 8.290 nan 0.000 0.479 272 G N 1.082 109.870 108.800 -0.020 0.000 2.198 272 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.260 272 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.260 272 G C -0.111 174.785 174.900 -0.006 0.000 1.025 272 G CA 0.065 45.159 45.100 -0.010 0.000 0.769 272 G HN 0.457 nan 8.290 nan 0.000 0.507 273 Q N -0.442 119.353 119.800 -0.008 0.000 2.226 273 Q HA 0.462 4.802 4.340 -0.000 0.000 0.256 273 Q C -2.279 173.728 176.000 0.011 0.000 0.962 273 Q CA -1.863 53.940 55.803 0.001 0.000 0.887 273 Q CB 1.312 30.048 28.738 -0.002 0.000 1.282 273 Q HN 0.164 nan 8.270 nan 0.000 0.449 274 P HA -0.038 nan 4.420 nan 0.000 0.266 274 P C 0.442 177.773 177.300 0.050 0.000 1.195 274 P CA 0.149 63.265 63.100 0.026 0.000 0.768 274 P CB 0.512 32.224 31.700 0.020 0.000 0.838 275 K N 1.772 122.205 120.400 0.055 0.000 2.281 275 K HA -0.172 4.147 4.320 -0.000 0.000 0.203 275 K C 0.388 177.093 176.600 0.176 0.000 1.046 275 K CA 1.708 58.047 56.287 0.086 0.000 0.938 275 K CB -0.409 32.133 32.500 0.069 0.000 0.737 275 K HN 0.401 nan 8.250 nan 0.000 0.458 276 D N 0.505 120.979 120.400 0.124 0.000 2.501 276 D HA 0.130 4.769 4.640 -0.000 0.000 0.226 276 D C -0.080 176.198 176.300 -0.037 0.000 1.198 276 D CA -0.431 53.614 54.000 0.075 0.000 0.830 276 D CB 0.549 41.345 40.800 -0.008 0.000 1.014 276 D HN 0.257 nan 8.370 nan 0.000 0.496 277 A N 0.907 123.774 122.820 0.078 0.000 3.168 277 A HA 0.492 4.812 4.320 -0.000 0.000 0.260 277 A C -0.874 176.766 177.584 0.094 0.000 1.598 277 A CA -0.606 51.448 52.037 0.029 0.000 1.285 277 A CB -1.165 17.855 19.000 0.034 0.000 1.149 277 A HN 0.455 nan 8.150 nan 0.000 0.630 278 Y N -2.216 118.047 120.300 -0.061 0.000 2.689 278 Y HA 0.702 5.252 4.550 -0.000 0.000 0.333 278 Y C -1.547 174.290 175.900 -0.105 0.000 1.208 278 Y CA -1.871 56.179 58.100 -0.084 0.000 1.055 278 Y CB 0.866 39.262 38.460 -0.107 0.000 1.304 278 Y HN 0.123 nan 8.280 nan 0.000 0.455 279 D N 0.685 121.098 120.400 0.022 0.000 2.252 279 D HA 0.257 4.897 4.640 -0.000 0.000 0.245 279 D C -0.887 175.454 176.300 0.068 0.000 1.009 279 D CA -0.403 53.569 54.000 -0.046 0.000 0.870 279 D CB 1.338 42.153 40.800 0.025 0.000 1.251 279 D HN 0.616 nan 8.370 nan 0.000 0.460 280 H N 0.058 119.205 119.070 0.129 0.000 2.502 280 H HA 0.419 4.975 4.556 -0.000 0.000 0.327 280 H C 0.174 175.570 175.328 0.113 0.000 1.099 280 H CA -0.426 55.731 56.048 0.182 0.000 1.323 280 H CB 1.742 31.580 29.762 0.126 0.000 1.450 280 H HN 0.167 nan 8.280 nan 0.000 0.502 281 V N -0.097 119.954 119.914 0.227 0.000 3.141 281 V HA 0.381 4.501 4.120 -0.000 0.000 0.312 281 V C 0.281 176.386 176.094 0.018 0.000 1.157 281 V CA -1.145 61.218 62.300 0.104 0.000 1.041 281 V CB 1.485 33.354 31.823 0.077 0.000 1.071 281 V HN 0.745 nan 8.190 nan 0.000 0.441 282 T N 2.593 117.111 114.554 -0.061 0.000 2.819 282 T HA -0.011 4.338 4.350 -0.000 0.000 0.282 282 T C -0.052 174.485 174.700 -0.273 0.000 1.013 282 T CA 0.897 62.922 62.100 -0.124 0.000 1.159 282 T CB -0.551 68.241 68.868 -0.126 0.000 1.007 282 T HN 0.928 nan 8.240 nan 0.000 0.514 283 D N 1.459 121.760 120.400 -0.167 0.000 2.357 283 D HA 0.093 4.733 4.640 -0.000 0.000 0.242 283 D C 0.560 176.699 176.300 -0.269 0.000 1.153 283 D CA -0.606 53.293 54.000 -0.169 0.000 0.918 283 D CB 0.650 41.468 40.800 0.029 0.000 1.181 283 D HN 0.426 nan 8.370 nan 0.000 0.435 284 R N 1.175 121.496 120.500 -0.298 0.000 2.389 284 R HA 0.425 4.765 4.340 -0.000 0.000 0.295 284 R C -0.608 175.642 176.300 -0.084 0.000 1.075 284 R CA -0.663 55.278 56.100 -0.264 0.000 1.005 284 R CB 0.512 30.597 30.300 -0.358 0.000 0.987 284 R HN 0.385 nan 8.270 nan 0.000 0.452 285 A N 2.996 125.770 122.820 -0.076 0.000 2.520 285 A HA 0.324 4.643 4.320 -0.000 0.000 0.245 285 A C 1.245 178.834 177.584 0.008 0.000 1.072 285 A CA 0.582 52.602 52.037 -0.028 0.000 0.761 285 A CB -0.160 18.815 19.000 -0.041 0.000 1.004 285 A HN 1.166 nan 8.150 nan 0.000 0.499 286 G N 1.320 110.140 108.800 0.034 0.000 2.187 286 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.261 286 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.261 286 G C 0.293 175.260 174.900 0.111 0.000 1.000 286 G CA 0.813 45.944 45.100 0.052 0.000 0.718 286 G HN 1.422 nan 8.290 nan 0.000 0.519 287 H N 1.128 120.200 119.070 0.004 0.000 3.214 287 H HA 0.093 4.649 4.556 -0.000 0.000 0.291 287 H C -0.067 175.247 175.328 -0.022 0.000 0.926 287 H CA -0.169 55.884 56.048 0.008 0.000 1.409 287 H CB 0.399 30.172 29.762 0.017 0.000 1.406 287 H HN 0.231 nan 8.280 nan 0.000 0.561 288 D N 4.866 125.371 120.400 0.175 0.000 2.390 288 D HA -0.074 4.566 4.640 -0.000 0.000 0.249 288 D C 0.999 177.090 176.300 -0.349 0.000 1.144 288 D CA -0.205 53.753 54.000 -0.071 0.000 0.880 288 D CB 1.422 42.182 40.800 -0.067 0.000 1.182 288 D HN 0.408 nan 8.370 nan 0.000 0.451 289 L N 3.745 124.800 121.223 -0.280 0.000 1.950 289 L HA -0.010 4.329 4.340 -0.000 0.000 0.210 289 L C 0.810 177.464 176.870 -0.359 0.000 1.079 289 L CA 1.690 56.345 54.840 -0.309 0.000 0.754 289 L CB -0.038 41.915 42.059 -0.176 0.000 0.889 289 L HN 0.419 nan 8.230 nan 0.000 0.433 290 R N -1.200 119.124 120.500 -0.293 0.000 2.628 290 R HA 0.350 4.690 4.340 -0.000 0.000 0.288 290 R C -1.919 174.248 176.300 -0.222 0.000 0.980 290 R CA -0.637 55.294 56.100 -0.283 0.000 0.891 290 R CB 1.156 31.344 30.300 -0.187 0.000 1.188 290 R HN 0.065 nan 8.270 nan 0.000 0.450 291 Y N 1.322 121.531 120.300 -0.152 0.000 2.429 291 Y HA 0.756 5.306 4.550 -0.000 0.000 0.342 291 Y C -0.274 175.440 175.900 -0.309 0.000 1.004 291 Y CA -1.098 56.894 58.100 -0.179 0.000 1.075 291 Y CB 2.545 41.015 38.460 0.017 0.000 1.214 291 Y HN 0.769 nan 8.280 nan 0.000 0.455 292 A N 3.968 126.566 122.820 -0.370 0.000 2.480 292 A HA 0.697 5.016 4.320 -0.000 0.000 0.289 292 A C -1.821 175.629 177.584 -0.223 0.000 1.044 292 A CA -0.541 51.342 52.037 -0.257 0.000 0.761 292 A CB 0.834 19.671 19.000 -0.270 0.000 1.289 292 A HN 0.509 nan 8.150 nan 0.000 0.401 293 I N 2.315 122.871 120.570 -0.022 0.000 2.377 293 I HA 0.321 4.491 4.170 -0.000 0.000 0.293 293 I C -0.647 175.506 176.117 0.059 0.000 0.987 293 I CA -0.207 61.134 61.300 0.067 0.000 1.185 293 I CB 1.804 39.874 38.000 0.116 0.000 1.341 293 I HN 0.741 nan 8.210 nan 0.000 0.455 294 D N 5.857 126.293 120.400 0.060 0.000 2.443 294 D HA 0.394 5.034 4.640 -0.000 0.000 0.221 294 D C 0.326 176.684 176.300 0.096 0.000 1.097 294 D CA -0.337 53.701 54.000 0.064 0.000 0.865 294 D CB 1.397 42.219 40.800 0.037 0.000 1.034 294 D HN 0.592 nan 8.370 nan 0.000 0.511 295 A N 3.036 125.940 122.820 0.140 0.000 2.462 295 A HA 0.144 4.464 4.320 -0.000 0.000 0.261 295 A C 1.888 179.594 177.584 0.202 0.000 1.323 295 A CA -0.216 51.932 52.037 0.185 0.000 0.913 295 A CB -0.107 19.064 19.000 0.285 0.000 1.028 295 A HN 0.487 nan 8.150 nan 0.000 0.511 296 S N 0.481 116.269 115.700 0.147 0.000 2.387 296 S HA -0.228 4.242 4.470 -0.000 0.000 0.230 296 S C 2.006 176.694 174.600 0.148 0.000 1.035 296 S CA 1.900 60.180 58.200 0.135 0.000 1.014 296 S CB -0.159 63.096 63.200 0.091 0.000 0.836 296 S HN 0.785 nan 8.310 nan 0.000 0.466 297 K N 0.681 121.165 120.400 0.140 0.000 2.026 297 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 297 K C 2.173 178.919 176.600 0.244 0.000 1.048 297 K CA 1.284 57.663 56.287 0.152 0.000 0.929 297 K CB -0.301 32.257 32.500 0.097 0.000 0.713 297 K HN 0.247 nan 8.250 nan 0.000 0.439 298 L N 1.601 122.994 121.223 0.284 0.000 2.046 298 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 298 L C 2.168 179.222 176.870 0.307 0.000 1.077 298 L CA 1.578 56.590 54.840 0.286 0.000 0.747 298 L CB -0.405 41.736 42.059 0.137 0.000 0.896 298 L HN 0.119 nan 8.230 nan 0.000 0.432 299 R N -0.372 120.334 120.500 0.343 0.000 2.070 299 R HA -0.181 4.159 4.340 -0.000 0.000 0.233 299 R C 2.076 178.496 176.300 0.200 0.000 1.137 299 R CA 1.694 57.976 56.100 0.303 0.000 0.945 299 R CB -0.640 29.805 30.300 0.243 0.000 0.845 299 R HN 0.548 nan 8.270 nan 0.000 0.430 300 D N 0.526 121.028 120.400 0.170 0.000 2.084 300 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 300 D C 1.507 177.886 176.300 0.132 0.000 0.990 300 D CA 1.531 55.609 54.000 0.130 0.000 0.826 300 D CB 0.124 40.990 40.800 0.111 0.000 0.971 300 D HN 0.249 nan 8.370 nan 0.000 0.453 301 E N -0.759 119.537 120.200 0.159 0.000 2.112 301 E HA 0.033 4.382 4.350 -0.000 0.000 0.190 301 E C 1.778 178.461 176.600 0.138 0.000 0.979 301 E CA 0.541 57.035 56.400 0.157 0.000 0.814 301 E CB 0.214 30.042 29.700 0.213 0.000 0.762 301 E HN 0.395 nan 8.360 nan 0.000 0.460 302 L N -1.025 120.284 121.223 0.143 0.000 2.766 302 L HA 0.327 4.667 4.340 -0.000 0.000 0.242 302 L C 1.236 178.198 176.870 0.154 0.000 1.136 302 L CA 0.225 55.131 54.840 0.111 0.000 0.933 302 L CB 0.532 42.608 42.059 0.028 0.000 1.241 302 L HN 0.242 nan 8.230 nan 0.000 0.522 303 G N 0.312 109.215 108.800 0.171 0.000 2.155 303 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.257 303 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.257 303 G C -0.016 175.001 174.900 0.194 0.000 0.983 303 G CA 0.213 45.406 45.100 0.155 0.000 0.676 303 G HN 0.476 nan 8.290 nan 0.000 0.528 304 W N 2.174 123.510 121.300 0.061 0.000 2.251 304 W HA 0.504 5.164 4.660 -0.000 0.000 0.327 304 W C 0.719 177.284 176.519 0.076 0.000 1.361 304 W CA 0.572 57.959 57.345 0.070 0.000 1.234 304 W CB 0.690 30.185 29.460 0.059 0.000 1.212 304 W HN 0.634 nan 8.180 nan 0.000 0.557 305 T N 6.188 120.314 114.554 -0.713 0.000 2.928 305 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 305 T C -2.576 171.512 174.700 -1.020 0.000 1.000 305 T CA -2.166 59.479 62.100 -0.758 0.000 0.989 305 T CB 1.846 70.528 68.868 -0.311 0.000 1.005 305 T HN 0.382 nan 8.240 nan 0.000 0.442 306 P HA 0.221 nan 4.420 nan 0.000 0.271 306 P C 0.025 177.200 177.300 -0.209 0.000 1.216 306 P CA -0.206 62.570 63.100 -0.540 0.000 0.776 306 P CB 1.116 32.647 31.700 -0.281 0.000 0.881 307 Q N 1.081 120.858 119.800 -0.038 0.000 2.373 307 Q HA 0.134 4.474 4.340 -0.000 0.000 0.210 307 Q C 0.269 176.114 176.000 -0.259 0.000 0.913 307 Q CA 0.948 56.653 55.803 -0.163 0.000 0.911 307 Q CB 0.028 28.617 28.738 -0.250 0.000 1.040 307 Q HN 0.517 nan 8.270 nan 0.000 0.521 308 F N 1.718 121.670 119.950 0.004 0.000 2.508 308 F HA 0.185 4.712 4.527 -0.000 0.000 0.329 308 F C 1.212 177.105 175.800 0.155 0.000 1.198 308 F CA -0.177 57.854 58.000 0.052 0.000 1.268 308 F CB 0.185 39.189 39.000 0.008 0.000 1.584 308 F HN -0.104 nan 8.300 nan 0.000 0.570 309 T N -4.368 110.306 114.554 0.201 0.000 3.081 309 T HA -0.020 4.330 4.350 -0.000 0.000 0.250 309 T C 0.469 175.305 174.700 0.226 0.000 1.100 309 T CA -0.016 62.211 62.100 0.211 0.000 1.038 309 T CB -0.092 68.842 68.868 0.111 0.000 0.962 309 T HN 0.165 nan 8.240 nan 0.000 0.516 310 D N 0.740 121.263 120.400 0.205 0.000 2.441 310 D HA 0.187 4.827 4.640 -0.000 0.000 0.221 310 D C 0.392 176.850 176.300 0.263 0.000 1.156 310 D CA -1.214 52.897 54.000 0.186 0.000 0.896 310 D CB 0.060 40.919 40.800 0.098 0.000 1.028 310 D HN 0.094 nan 8.370 nan 0.000 0.509 311 F N 3.048 123.083 119.950 0.142 0.000 2.134 311 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 311 F C 2.315 178.130 175.800 0.026 0.000 1.097 311 F CA 1.425 59.486 58.000 0.102 0.000 1.264 311 F CB -0.201 38.816 39.000 0.028 0.000 1.001 311 F HN 0.370 nan 8.300 nan 0.000 0.479 312 S N -0.308 115.413 115.700 0.035 0.000 2.370 312 S HA -0.274 4.196 4.470 -0.000 0.000 0.226 312 S C 2.093 176.627 174.600 -0.111 0.000 1.033 312 S CA 1.738 59.891 58.200 -0.080 0.000 1.011 312 S CB -0.501 62.709 63.200 0.017 0.000 0.852 312 S HN 0.537 nan 8.310 nan 0.000 0.457 313 E N 0.517 120.706 120.200 -0.018 0.000 2.107 313 E HA 0.060 4.410 4.350 -0.000 0.000 0.191 313 E C 2.023 178.647 176.600 0.040 0.000 0.982 313 E CA 1.464 57.871 56.400 0.011 0.000 0.809 313 E CB -1.084 28.641 29.700 0.041 0.000 0.756 313 E HN 0.485 nan 8.360 nan 0.000 0.459 314 G N 0.716 109.572 108.800 0.093 0.000 2.418 314 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 314 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 314 G C 1.505 176.481 174.900 0.127 0.000 1.158 314 G CA 0.909 46.172 45.100 0.270 0.000 0.771 314 G HN 0.355 nan 8.290 nan 0.000 0.545 315 L N 0.717 121.734 121.223 -0.342 0.000 2.056 315 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 315 L C 2.606 179.352 176.870 -0.207 0.000 1.078 315 L CA 2.400 56.941 54.840 -0.498 0.000 0.749 315 L CB -0.556 40.934 42.059 -0.948 0.000 0.901 315 L HN 0.300 nan 8.230 nan 0.000 0.433 316 E N 0.194 120.307 120.200 -0.146 0.000 2.058 316 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 316 E C 2.064 178.668 176.600 0.007 0.000 0.997 316 E CA 1.977 58.339 56.400 -0.063 0.000 0.801 316 E CB -0.233 29.441 29.700 -0.042 0.000 0.746 316 E HN 0.632 nan 8.360 nan 0.000 0.450 317 E N -0.854 119.375 120.200 0.049 0.000 2.150 317 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 317 E C 2.006 178.695 176.600 0.148 0.000 0.985 317 E CA 1.488 57.949 56.400 0.101 0.000 0.814 317 E CB -0.061 29.713 29.700 0.123 0.000 0.752 317 E HN 0.302 nan 8.360 nan 0.000 0.466 318 T N 1.302 115.945 114.554 0.147 0.000 2.737 318 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 318 T C 1.974 176.836 174.700 0.270 0.000 1.038 318 T CA 0.744 62.966 62.100 0.203 0.000 1.144 318 T CB -0.137 68.844 68.868 0.188 0.000 0.866 318 T HN 0.105 nan 8.240 nan 0.000 0.434 319 I N 0.992 121.630 120.570 0.112 0.000 2.208 319 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 319 I C 2.816 179.019 176.117 0.143 0.000 1.097 319 I CA 1.255 62.604 61.300 0.081 0.000 1.363 319 I CB -0.306 37.677 38.000 -0.028 0.000 1.051 319 I HN 0.191 nan 8.210 nan 0.000 0.413 320 Q N 0.112 119.983 119.800 0.118 0.000 2.124 320 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 320 Q C 1.845 177.909 176.000 0.107 0.000 0.977 320 Q CA 1.782 57.641 55.803 0.093 0.000 0.850 320 Q CB -0.458 28.322 28.738 0.070 0.000 0.901 320 Q HN 0.563 nan 8.270 nan 0.000 0.429 321 W N -0.668 120.613 121.300 -0.032 0.000 2.379 321 W HA -0.208 4.451 4.660 -0.000 0.000 0.307 321 W C 1.319 177.736 176.519 -0.171 0.000 1.200 321 W CA 1.595 58.845 57.345 -0.158 0.000 1.297 321 W CB -0.385 28.904 29.460 -0.285 0.000 1.140 321 W HN 0.211 nan 8.180 nan 0.000 0.507 322 Y N -0.087 120.335 120.300 0.204 0.000 2.421 322 Y HA -0.176 4.374 4.550 -0.000 0.000 0.292 322 Y C 2.614 178.631 175.900 0.195 0.000 1.136 322 Y CA 1.953 60.164 58.100 0.185 0.000 1.255 322 Y CB -0.828 37.699 38.460 0.112 0.000 0.991 322 Y HN -0.168 nan 8.280 nan 0.000 0.552 323 T N -0.905 113.767 114.554 0.196 0.000 2.896 323 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 323 T C 1.127 175.824 174.700 -0.005 0.000 1.050 323 T CA 1.466 63.643 62.100 0.128 0.000 1.140 323 T CB -0.165 68.749 68.868 0.077 0.000 0.877 323 T HN 0.268 nan 8.240 nan 0.000 0.457 324 D N 1.421 121.743 120.400 -0.130 0.000 2.323 324 D HA 0.040 4.680 4.640 -0.000 0.000 0.209 324 D C 0.703 176.796 176.300 -0.345 0.000 0.973 324 D CA 0.581 54.451 54.000 -0.218 0.000 0.874 324 D CB -0.017 40.641 40.800 -0.236 0.000 0.930 324 D HN 0.314 nan 8.370 nan 0.000 0.521 325 N N 1.022 119.430 118.700 -0.487 0.000 2.660 325 N HA 0.098 4.837 4.740 -0.000 0.000 0.316 325 N C 0.739 176.048 175.510 -0.335 0.000 1.774 325 N CA -0.017 52.694 53.050 -0.564 0.000 0.946 325 N CB 1.114 38.851 38.487 -1.249 0.000 1.322 325 N HN 0.179 nan 8.380 nan 0.000 0.492 326 Q N -0.010 119.602 119.800 -0.313 0.000 2.224 326 Q HA -0.087 4.252 4.340 -0.000 0.000 0.203 326 Q C 0.472 175.963 176.000 -0.849 0.000 0.970 326 Q CA 1.045 56.420 55.803 -0.712 0.000 0.865 326 Q CB 0.232 28.676 28.738 -0.490 0.000 0.922 326 Q HN 0.250 nan 8.270 nan 0.000 0.445 327 D N -0.461 119.684 120.400 -0.425 0.000 2.310 327 D HA -0.146 4.494 4.640 -0.000 0.000 0.212 327 D C 1.129 177.314 176.300 -0.192 0.000 0.965 327 D CA 0.532 54.353 54.000 -0.297 0.000 0.879 327 D CB -0.204 40.493 40.800 -0.172 0.000 0.921 327 D HN 0.378 nan 8.370 nan 0.000 0.510 328 W N 0.769 121.877 121.300 -0.320 0.000 2.467 328 W HA -0.105 4.555 4.660 -0.000 0.000 0.275 328 W C 1.548 178.087 176.519 0.034 0.000 1.239 328 W CA 1.040 58.321 57.345 -0.107 0.000 1.266 328 W CB -0.036 29.372 29.460 -0.087 0.000 1.112 328 W HN 0.152 nan 8.180 nan 0.000 0.576 329 W N -0.982 120.374 121.300 0.093 0.000 2.773 329 W HA 0.335 4.994 4.660 -0.000 0.000 0.297 329 W C 1.440 177.935 176.519 -0.040 0.000 1.050 329 W CA -0.150 57.171 57.345 -0.040 0.000 1.467 329 W CB -0.768 28.836 29.460 0.241 0.000 0.977 329 W HN -0.228 nan 8.180 nan 0.000 0.573 330 K N 1.639 121.763 120.400 -0.460 0.000 2.113 330 K HA -0.141 4.178 4.320 -0.000 0.000 0.208 330 K C 2.319 178.882 176.600 -0.061 0.000 1.047 330 K CA 2.311 58.400 56.287 -0.331 0.000 0.928 330 K CB -0.310 31.881 32.500 -0.515 0.000 0.716 330 K HN 0.123 nan 8.250 nan 0.000 0.446 331 A N 0.950 123.718 122.820 -0.087 0.000 2.172 331 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 331 A C 1.463 179.052 177.584 0.008 0.000 1.154 331 A CA 1.338 53.349 52.037 -0.043 0.000 0.701 331 A CB -0.176 18.784 19.000 -0.067 0.000 0.789 331 A HN 0.331 nan 8.150 nan 0.000 0.465 332 E N -1.393 118.834 120.200 0.045 0.000 2.413 332 E HA -0.004 4.346 4.350 -0.000 0.000 0.203 332 E C 1.706 178.381 176.600 0.125 0.000 0.957 332 E CA 0.176 56.619 56.400 0.071 0.000 0.950 332 E CB 0.163 29.874 29.700 0.018 0.000 0.957 332 E HN 0.365 nan 8.360 nan 0.000 0.497 333 K N 2.172 122.692 120.400 0.200 0.000 2.015 333 K HA -0.286 4.034 4.320 -0.000 0.000 0.216 333 K C 1.954 178.643 176.600 0.149 0.000 1.052 333 K CA 2.143 58.560 56.287 0.216 0.000 0.937 333 K CB -0.276 32.424 32.500 0.333 0.000 0.719 333 K HN -0.029 nan 8.250 nan 0.000 0.446 334 E N -0.204 120.068 120.200 0.121 0.000 2.049 334 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 334 E C 1.759 178.410 176.600 0.086 0.000 1.007 334 E CA 2.028 58.484 56.400 0.093 0.000 0.809 334 E CB -0.705 29.036 29.700 0.069 0.000 0.749 334 E HN 0.374 nan 8.360 nan 0.000 0.450 335 A N -0.036 122.831 122.820 0.079 0.000 1.902 335 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 335 A C 2.545 180.171 177.584 0.070 0.000 1.181 335 A CA 1.732 53.809 52.037 0.066 0.000 0.623 335 A CB -0.768 18.269 19.000 0.062 0.000 0.818 335 A HN 0.215 nan 8.150 nan 0.000 0.443 336 V N 0.204 120.181 119.914 0.105 0.000 2.358 336 V HA -0.179 3.940 4.120 -0.000 0.000 0.246 336 V C 2.534 178.737 176.094 0.182 0.000 1.047 336 V CA 2.031 64.403 62.300 0.120 0.000 1.035 336 V CB -0.678 31.263 31.823 0.197 0.000 0.658 336 V HN 0.499 nan 8.190 nan 0.000 0.452 337 E N 0.409 120.730 120.200 0.202 0.000 2.106 337 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 337 E C 2.336 179.044 176.600 0.180 0.000 0.984 337 E CA 1.402 57.941 56.400 0.232 0.000 0.806 337 E CB -0.490 29.304 29.700 0.156 0.000 0.750 337 E HN 0.566 nan 8.360 nan 0.000 0.458 338 A N 1.474 124.363 122.820 0.114 0.000 1.930 338 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 338 A C 2.062 179.683 177.584 0.063 0.000 1.175 338 A CA 1.775 53.859 52.037 0.080 0.000 0.627 338 A CB -0.657 18.376 19.000 0.055 0.000 0.815 338 A HN 0.261 nan 8.150 nan 0.000 0.443 339 N N -1.354 117.364 118.700 0.030 0.000 2.142 339 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 339 N C 1.524 177.023 175.510 -0.017 0.000 1.023 339 N CA 1.802 54.827 53.050 -0.041 0.000 0.852 339 N CB -0.474 37.927 38.487 -0.144 0.000 0.998 339 N HN 0.594 nan 8.380 nan 0.000 0.424 340 Y N 0.175 120.508 120.300 0.056 0.000 2.224 340 Y HA -0.107 4.443 4.550 -0.000 0.000 0.289 340 Y C 2.383 178.305 175.900 0.037 0.000 1.146 340 Y CA 0.936 59.073 58.100 0.061 0.000 1.182 340 Y CB -0.247 38.273 38.460 0.099 0.000 0.983 340 Y HN 0.184 nan 8.280 nan 0.000 0.524 341 A N 0.225 123.164 122.820 0.197 0.000 2.076 341 A HA -0.230 4.089 4.320 -0.000 0.000 0.220 341 A C 2.024 179.652 177.584 0.074 0.000 1.160 341 A CA 1.646 53.752 52.037 0.115 0.000 0.653 341 A CB -0.474 18.580 19.000 0.089 0.000 0.801 341 A HN 0.439 nan 8.150 nan 0.000 0.455 342 K N -0.920 119.518 120.400 0.062 0.000 2.211 342 K HA -0.073 4.246 4.320 -0.000 0.000 0.203 342 K C 1.578 178.194 176.600 0.026 0.000 1.050 342 K CA 1.617 57.923 56.287 0.032 0.000 0.945 342 K CB -0.064 32.444 32.500 0.013 0.000 0.732 342 K HN 0.723 nan 8.250 nan 0.000 0.451 343 T N -2.984 111.596 114.554 0.043 0.000 3.004 343 T HA 0.142 4.492 4.350 -0.000 0.000 0.266 343 T C 0.301 175.008 174.700 0.013 0.000 0.986 343 T CA -0.512 61.601 62.100 0.021 0.000 0.902 343 T CB 0.395 69.269 68.868 0.011 0.000 1.118 343 T HN -0.053 nan 8.240 nan 0.000 0.522 344 Q N 1.294 121.121 119.800 0.045 0.000 2.394 344 Q HA 0.649 4.988 4.340 -0.000 0.000 0.273 344 Q C -1.094 174.920 176.000 0.024 0.000 1.089 344 Q CA -0.892 54.916 55.803 0.008 0.000 0.812 344 Q CB 2.534 31.276 28.738 0.007 0.000 1.353 344 Q HN 0.662 nan 8.270 nan 0.000 0.438 345 E N -0.550 119.655 120.200 0.007 0.000 2.449 345 E HA 0.526 4.876 4.350 -0.000 0.000 0.278 345 E C -1.106 175.509 176.600 0.025 0.000 0.992 345 E CA -0.984 55.428 56.400 0.021 0.000 0.807 345 E CB 1.266 30.975 29.700 0.015 0.000 1.350 345 E HN 0.227 nan 8.360 nan 0.000 0.462 346 V N 1.912 121.846 119.914 0.033 0.000 2.572 346 V HA 0.103 4.223 4.120 -0.000 0.000 0.291 346 V C 0.472 176.592 176.094 0.043 0.000 1.039 346 V CA -0.014 62.313 62.300 0.045 0.000 1.055 346 V CB 0.245 32.089 31.823 0.035 0.000 0.969 346 V HN 0.516 nan 8.190 nan 0.000 0.482 347 I N 6.672 127.283 120.570 0.068 0.000 2.416 347 I HA 0.404 4.574 4.170 -0.000 0.000 0.288 347 I C 0.355 176.495 176.117 0.038 0.000 1.051 347 I CA 0.208 61.538 61.300 0.050 0.000 1.375 347 I CB 0.375 38.413 38.000 0.063 0.000 1.407 347 I HN 0.831 nan 8.210 nan 0.000 0.516 348 K N 0.000 120.409 120.400 0.015 0.000 2.780 348 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 348 K CA 0.000 56.291 56.287 0.006 0.000 0.838 348 K CB 0.000 32.505 32.500 0.009 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543