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 1nan_1_H DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEPPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.742 174.900 -0.263 0.000 0.946 1 G CA 0.000 45.023 45.100 -0.129 0.000 0.502 2 P HA 0.463 nan 4.420 nan 0.000 0.275 2 P C -0.916 176.032 177.300 -0.587 0.000 1.266 2 P CA -0.164 62.796 63.100 -0.233 0.000 0.793 2 P CB 0.532 32.175 31.700 -0.094 0.000 1.074 3 H N -1.934 117.160 119.070 0.040 0.000 3.046 3 H HA 0.502 5.055 4.556 -0.005 0.000 0.361 3 H C -0.847 174.530 175.328 0.081 0.000 1.235 3 H CA -0.619 55.459 56.048 0.050 0.000 1.146 3 H CB 1.969 31.748 29.762 0.027 0.000 1.859 3 H HN 0.473 nan 8.280 nan 0.000 0.548 4 S N 1.479 117.314 115.700 0.224 0.000 2.541 4 S HA 0.520 4.987 4.470 -0.004 0.000 0.280 4 S C -1.431 173.307 174.600 0.229 0.000 1.112 4 S CA -0.864 57.467 58.200 0.218 0.000 0.925 4 S CB 2.244 65.580 63.200 0.227 0.000 1.067 4 S HN 0.360 nan 8.310 nan 0.000 0.479 5 L N 2.723 124.093 121.223 0.245 0.000 2.342 5 L HA 0.663 5.000 4.340 -0.004 0.000 0.276 5 L C -0.668 176.406 176.870 0.340 0.000 0.997 5 L CA -0.287 54.725 54.840 0.288 0.000 0.838 5 L CB 1.171 43.432 42.059 0.337 0.000 1.224 5 L HN 0.877 nan 8.230 nan 0.000 0.416 6 R N 4.212 124.940 120.500 0.380 0.000 2.670 6 R HA 0.540 4.877 4.340 -0.004 0.000 0.289 6 R C -1.648 174.911 176.300 0.431 0.000 0.965 6 R CA -0.700 55.710 56.100 0.515 0.000 0.899 6 R CB 2.024 32.739 30.300 0.692 0.000 1.173 6 R HN 0.453 nan 8.270 nan 0.000 0.456 7 Y N 1.682 122.307 120.300 0.542 0.000 2.341 7 Y HA 0.393 4.940 4.550 -0.005 0.000 0.338 7 Y C -0.620 175.586 175.900 0.509 0.000 0.965 7 Y CA -0.645 57.732 58.100 0.463 0.000 1.108 7 Y CB 1.244 39.878 38.460 0.290 0.000 1.180 7 Y HN 0.391 nan 8.280 nan 0.000 0.458 8 F N 3.059 123.183 119.950 0.289 0.000 2.388 8 F HA 0.521 5.045 4.527 -0.005 0.000 0.358 8 F C -0.300 175.525 175.800 0.041 0.000 1.122 8 F CA -1.326 56.786 58.000 0.188 0.000 1.056 8 F CB 1.012 40.167 39.000 0.258 0.000 1.155 8 F HN 0.070 nan 8.300 nan 0.000 0.461 9 V N 2.929 122.869 119.914 0.044 0.000 2.483 9 V HA 0.633 4.751 4.120 -0.004 0.000 0.295 9 V C -0.195 175.747 176.094 -0.252 0.000 1.035 9 V CA -0.505 61.668 62.300 -0.212 0.000 0.896 9 V CB 2.042 33.626 31.823 -0.398 0.000 0.986 9 V HN 0.760 nan 8.190 nan 0.000 0.447 10 T N 3.579 117.934 114.554 -0.331 0.000 2.928 10 T HA 0.733 5.080 4.350 -0.004 0.000 0.296 10 T C -0.482 174.090 174.700 -0.214 0.000 1.000 10 T CA -0.379 61.599 62.100 -0.203 0.000 0.989 10 T CB 1.643 70.449 68.868 -0.103 0.000 1.005 10 T HN 0.936 nan 8.240 nan 0.000 0.442 11 A N 2.412 125.207 122.820 -0.042 0.000 2.343 11 A HA 0.845 5.162 4.320 -0.004 0.000 0.308 11 A C -0.591 177.071 177.584 0.131 0.000 1.092 11 A CA -0.858 51.262 52.037 0.139 0.000 0.751 11 A CB 1.300 20.492 19.000 0.321 0.000 1.203 11 A HN 0.976 nan 8.150 nan 0.000 0.452 12 V N 3.094 123.075 119.914 0.112 0.000 2.525 12 V HA 0.724 4.841 4.120 -0.004 0.000 0.299 12 V C 0.065 176.211 176.094 0.086 0.000 1.034 12 V CA 0.108 62.460 62.300 0.086 0.000 0.863 12 V CB 1.461 33.306 31.823 0.035 0.000 0.999 12 V HN 1.398 nan 8.190 nan 0.000 0.423 13 S N 6.260 122.019 115.700 0.100 0.000 2.593 13 S HA 0.640 5.108 4.470 -0.004 0.000 0.269 13 S C 0.079 174.701 174.600 0.037 0.000 1.334 13 S CA -0.531 57.721 58.200 0.086 0.000 1.015 13 S CB 0.778 64.053 63.200 0.124 0.000 0.912 13 S HN 1.221 nan 8.310 nan 0.000 0.541 14 R N -0.588 119.931 120.500 0.031 0.000 2.928 14 R HA 0.355 4.693 4.340 -0.004 0.000 0.248 14 R C -3.453 172.854 176.300 0.011 0.000 1.796 14 R CA -1.559 54.545 56.100 0.007 0.000 1.477 14 R CB -0.174 30.129 30.300 0.005 0.000 1.484 14 R HN 0.338 nan 8.270 nan 0.000 0.623 15 P HA -0.043 nan 4.420 nan 0.000 0.263 15 P C 1.077 178.384 177.300 0.011 0.000 1.175 15 P CA 2.064 65.176 63.100 0.019 0.000 0.761 15 P CB 0.891 32.603 31.700 0.020 0.000 0.794 16 G N 2.470 111.278 108.800 0.014 0.000 2.990 16 G HA2 -0.350 3.607 3.960 -0.004 0.000 0.225 16 G HA3 -0.350 3.607 3.960 -0.004 0.000 0.225 16 G C 0.937 175.842 174.900 0.008 0.000 1.304 16 G CA 0.293 45.398 45.100 0.009 0.000 0.816 16 G HN 0.503 nan 8.290 nan 0.000 0.528 17 L N 2.221 123.448 121.223 0.006 0.000 2.633 17 L HA 0.415 4.752 4.340 -0.004 0.000 0.235 17 L C 1.626 178.501 176.870 0.008 0.000 1.163 17 L CA 0.825 55.668 54.840 0.004 0.000 0.859 17 L CB -1.005 41.054 42.059 0.000 0.000 0.973 17 L HN 1.445 nan 8.230 nan 0.000 0.451 18 G N -0.546 108.262 108.800 0.014 0.000 2.353 18 G HA2 -0.102 3.855 3.960 -0.004 0.000 0.615 18 G HA3 -0.102 3.855 3.960 -0.004 0.000 0.615 18 G C -0.910 174.006 174.900 0.027 0.000 1.280 18 G CA -1.001 44.110 45.100 0.018 0.000 1.000 18 G HN -0.042 nan 8.290 nan 0.000 0.516 19 E N 0.586 120.805 120.200 0.032 0.000 2.422 19 E HA 0.334 4.681 4.350 -0.004 0.000 0.260 19 E C -2.053 174.583 176.600 0.059 0.000 1.108 19 E CA -1.135 55.292 56.400 0.045 0.000 0.943 19 E CB -0.131 29.596 29.700 0.046 0.000 0.961 19 E HN 0.272 nan 8.360 nan 0.000 0.443 20 P HA -0.053 nan 4.420 nan 0.000 0.263 20 P C 0.044 177.417 177.300 0.122 0.000 1.175 20 P CA 0.270 63.433 63.100 0.105 0.000 0.761 20 P CB 0.389 32.169 31.700 0.134 0.000 0.794 21 R N 3.099 123.661 120.500 0.104 0.000 2.442 21 R HA 0.196 4.533 4.340 -0.004 0.000 0.291 21 R C -1.088 175.317 176.300 0.175 0.000 1.069 21 R CA -0.134 56.025 56.100 0.099 0.000 1.022 21 R CB -0.868 29.459 30.300 0.045 0.000 0.976 21 R HN 0.490 nan 8.270 nan 0.000 0.443 22 Y N 3.616 123.950 120.300 0.057 0.000 2.406 22 Y HA 0.468 5.015 4.550 -0.004 0.000 0.340 22 Y C -1.078 174.892 175.900 0.118 0.000 0.975 22 Y CA -0.783 57.373 58.100 0.093 0.000 1.056 22 Y CB 1.501 40.062 38.460 0.169 0.000 1.210 22 Y HN 0.616 nan 8.280 nan 0.000 0.448 23 M N 4.889 124.134 119.600 -0.591 0.000 2.386 23 M HA 0.425 4.902 4.480 -0.004 0.000 0.293 23 M C -1.630 174.360 176.300 -0.518 0.000 1.120 23 M CA -0.294 54.787 55.300 -0.365 0.000 0.909 23 M CB 2.333 34.809 32.600 -0.205 0.000 1.661 23 M HN 0.657 nan 8.290 nan 0.000 0.452 24 E N 2.594 122.674 120.200 -0.199 0.000 2.224 24 E HA 0.606 4.954 4.350 -0.004 0.000 0.265 24 E C -1.568 174.983 176.600 -0.083 0.000 0.878 24 E CA -0.755 55.597 56.400 -0.080 0.000 0.759 24 E CB 2.748 32.516 29.700 0.113 0.000 1.164 24 E HN 0.350 nan 8.360 nan 0.000 0.414 25 V N 1.800 121.684 119.914 -0.051 0.000 2.531 25 V HA 0.574 4.691 4.120 -0.004 0.000 0.301 25 V C 0.318 176.198 176.094 -0.357 0.000 1.034 25 V CA -0.841 61.296 62.300 -0.271 0.000 0.865 25 V CB 1.911 33.555 31.823 -0.298 0.000 0.995 25 V HN 0.761 nan 8.190 nan 0.000 0.424 26 G N 2.717 111.116 108.800 -0.668 0.000 2.410 26 G HA2 0.682 4.640 3.960 -0.004 0.000 0.330 26 G HA3 0.682 4.640 3.960 -0.004 0.000 0.330 26 G C -1.700 172.829 174.900 -0.619 0.000 1.142 26 G CA -0.379 44.225 45.100 -0.827 0.000 0.902 26 G HN 0.530 nan 8.290 nan 0.000 0.491 27 Y N 0.003 120.388 120.300 0.141 0.000 2.421 27 Y HA 0.407 4.954 4.550 -0.006 0.000 0.339 27 Y C -0.272 175.758 175.900 0.217 0.000 0.996 27 Y CA -0.869 57.370 58.100 0.231 0.000 1.046 27 Y CB 2.783 41.270 38.460 0.044 0.000 1.226 27 Y HN 0.343 nan 8.280 nan 0.000 0.445 28 V N 3.908 123.994 119.914 0.288 0.000 2.328 28 V HA 0.196 4.313 4.120 -0.004 0.000 0.278 28 V C -0.612 175.613 176.094 0.217 0.000 1.021 28 V CA -0.991 61.393 62.300 0.138 0.000 0.838 28 V CB 0.900 32.704 31.823 -0.032 0.000 0.999 28 V HN 0.897 nan 8.190 nan 0.000 0.447 29 D N 4.749 125.269 120.400 0.201 0.000 2.803 29 D HA -0.191 4.446 4.640 -0.004 0.000 0.233 29 D C 0.650 177.040 176.300 0.150 0.000 1.182 29 D CA 1.191 55.288 54.000 0.161 0.000 0.726 29 D CB -0.582 40.308 40.800 0.150 0.000 0.987 29 D HN 0.936 nan 8.370 nan 0.000 0.412 30 D N -2.629 117.847 120.400 0.126 0.000 2.921 30 D HA -0.186 4.452 4.640 -0.004 0.000 0.202 30 D C 0.148 176.582 176.300 0.223 0.000 1.082 30 D CA 1.781 55.808 54.000 0.045 0.000 1.014 30 D CB -1.459 39.330 40.800 -0.018 0.000 1.120 30 D HN 0.419 nan 8.370 nan 0.000 0.416 31 T N 1.106 115.858 114.554 0.331 0.000 2.728 31 T HA 0.258 4.605 4.350 -0.004 0.000 0.296 31 T C 0.262 175.212 174.700 0.417 0.000 0.940 31 T CA -0.480 61.850 62.100 0.383 0.000 1.013 31 T CB 1.562 70.652 68.868 0.371 0.000 0.912 31 T HN 0.135 nan 8.240 nan 0.000 0.484 32 E N 3.166 123.555 120.200 0.315 0.000 2.366 32 E HA 0.087 4.434 4.350 -0.004 0.000 0.266 32 E C 0.075 176.676 176.600 0.001 0.000 1.015 32 E CA -0.144 56.225 56.400 -0.051 0.000 0.906 32 E CB 0.266 29.875 29.700 -0.152 0.000 0.979 32 E HN 0.698 nan 8.360 nan 0.000 0.443 33 F N 3.990 123.749 119.950 -0.319 0.000 2.747 33 F HA 0.228 4.753 4.527 -0.004 0.000 0.305 33 F C -0.272 175.329 175.800 -0.332 0.000 1.065 33 F CA -0.034 57.734 58.000 -0.387 0.000 1.230 33 F CB 0.005 38.712 39.000 -0.489 0.000 1.027 33 F HN 0.182 nan 8.300 nan 0.000 0.607 34 V N 0.032 119.323 119.914 -1.039 0.000 3.141 34 V HA 0.794 4.911 4.120 -0.004 0.000 0.312 34 V C -0.900 174.815 176.094 -0.631 0.000 1.157 34 V CA -1.082 60.806 62.300 -0.686 0.000 1.041 34 V CB 1.965 33.441 31.823 -0.579 0.000 1.071 34 V HN 0.563 nan 8.190 nan 0.000 0.441 35 R N 1.501 121.653 120.500 -0.579 0.000 2.604 35 R HA 0.602 4.939 4.340 -0.004 0.000 0.261 35 R C -2.634 173.410 176.300 -0.425 0.000 1.080 35 R CA -0.513 55.303 56.100 -0.475 0.000 0.917 35 R CB 2.200 32.301 30.300 -0.332 0.000 1.252 35 R HN 0.921 nan 8.270 nan 0.000 0.456 36 F N 2.781 122.454 119.950 -0.462 0.000 2.563 36 F HA 0.559 5.084 4.527 -0.002 0.000 0.316 36 F C -1.452 174.261 175.800 -0.146 0.000 1.076 36 F CA -0.474 57.382 58.000 -0.240 0.000 0.921 36 F CB 2.121 41.084 39.000 -0.061 0.000 1.209 36 F HN 0.564 nan 8.300 nan 0.000 0.462 37 D N 2.262 122.233 120.400 -0.714 0.000 2.613 37 D HA 0.138 4.775 4.640 -0.004 0.000 0.230 37 D C 0.066 176.003 176.300 -0.605 0.000 1.365 37 D CA 0.001 53.729 54.000 -0.454 0.000 0.976 37 D CB 1.883 42.514 40.800 -0.281 0.000 1.415 37 D HN 0.510 nan 8.370 nan 0.000 0.589 38 S N 2.259 117.743 115.700 -0.360 0.000 2.555 38 S HA -0.078 4.389 4.470 -0.004 0.000 0.230 38 S C 0.858 175.383 174.600 -0.124 0.000 0.978 38 S CA 0.540 58.618 58.200 -0.203 0.000 0.934 38 S CB 0.122 63.414 63.200 0.153 0.000 0.766 38 S HN 0.317 nan 8.310 nan 0.000 0.533 39 D N 1.829 122.154 120.400 -0.126 0.000 2.328 39 D HA 0.447 5.084 4.640 -0.004 0.000 0.221 39 D C 0.632 176.868 176.300 -0.108 0.000 1.072 39 D CA 0.196 54.144 54.000 -0.087 0.000 0.850 39 D CB 0.423 41.185 40.800 -0.064 0.000 0.922 39 D HN 0.597 nan 8.370 nan 0.000 0.516 40 A N 0.575 123.298 122.820 -0.161 0.000 2.351 40 A HA 0.154 4.472 4.320 -0.004 0.000 0.257 40 A C 1.376 178.897 177.584 -0.106 0.000 1.087 40 A CA -0.365 51.585 52.037 -0.145 0.000 0.798 40 A CB 0.501 19.384 19.000 -0.196 0.000 1.033 40 A HN 0.133 nan 8.150 nan 0.000 0.488 41 E N 1.463 121.614 120.200 -0.081 0.000 2.048 41 E HA -0.207 4.140 4.350 -0.004 0.000 0.202 41 E C -0.306 176.263 176.600 -0.052 0.000 1.021 41 E CA 1.358 57.724 56.400 -0.058 0.000 0.825 41 E CB -0.350 29.319 29.700 -0.051 0.000 0.756 41 E HN 0.666 nan 8.360 nan 0.000 0.454 42 N N 2.121 120.785 118.700 -0.060 0.000 2.621 42 N HA 0.221 4.958 4.740 -0.004 0.000 0.237 42 N C -2.658 172.816 175.510 -0.060 0.000 0.997 42 N CA -1.399 51.625 53.050 -0.042 0.000 0.918 42 N CB 1.299 39.770 38.487 -0.028 0.000 1.122 42 N HN -0.018 nan 8.380 nan 0.000 0.510 43 P HA 0.179 nan 4.420 nan 0.000 0.267 43 P C -0.169 177.180 177.300 0.081 0.000 1.328 43 P CA 0.198 63.205 63.100 -0.155 0.000 0.990 43 P CB 0.446 32.084 31.700 -0.104 0.000 1.168 44 R N 2.121 122.666 120.500 0.074 0.000 2.808 44 R HA 0.356 4.693 4.340 -0.004 0.000 0.272 44 R C -0.702 175.857 176.300 0.433 0.000 0.995 44 R CA -1.064 55.232 56.100 0.327 0.000 0.917 44 R CB 0.964 31.368 30.300 0.175 0.000 1.217 44 R HN 0.211 nan 8.270 nan 0.000 0.471 45 Y N 1.345 121.880 120.300 0.393 0.000 2.650 45 Y HA -0.000 4.548 4.550 -0.003 0.000 0.331 45 Y C 0.296 176.293 175.900 0.162 0.000 1.165 45 Y CA 0.935 59.243 58.100 0.347 0.000 1.473 45 Y CB 0.444 39.133 38.460 0.381 0.000 1.224 45 Y HN 0.437 nan 8.280 nan 0.000 0.533 46 E N 6.669 126.844 120.200 -0.043 0.000 2.222 46 E HA 0.384 4.731 4.350 -0.004 0.000 0.267 46 E C -2.615 173.802 176.600 -0.305 0.000 0.884 46 E CA -2.551 53.673 56.400 -0.293 0.000 0.764 46 E CB 1.454 31.008 29.700 -0.244 0.000 1.169 46 E HN 0.251 nan 8.360 nan 0.000 0.413 47 P HA 0.083 nan 4.420 nan 0.000 0.271 47 P C -0.390 176.775 177.300 -0.225 0.000 1.216 47 P CA -0.048 62.922 63.100 -0.217 0.000 0.776 47 P CB 1.100 32.652 31.700 -0.247 0.000 0.881 48 R N 1.084 121.449 120.500 -0.225 0.000 2.507 48 R HA 0.291 4.629 4.340 -0.004 0.000 0.230 48 R C 0.454 176.631 176.300 -0.206 0.000 0.897 48 R CA -0.025 55.947 56.100 -0.214 0.000 1.006 48 R CB 0.373 30.532 30.300 -0.235 0.000 1.341 48 R HN 0.493 nan 8.270 nan 0.000 0.604 49 A N 1.915 124.544 122.820 -0.319 0.000 2.258 49 A HA 0.437 4.754 4.320 -0.004 0.000 0.316 49 A C 0.671 177.991 177.584 -0.440 0.000 1.279 49 A CA -0.486 51.285 52.037 -0.444 0.000 0.876 49 A CB 1.036 19.507 19.000 -0.883 0.000 1.170 49 A HN -0.132 nan 8.150 nan 0.000 0.520 50 R N 2.198 122.589 120.500 -0.181 0.000 2.211 50 R HA -0.150 4.187 4.340 -0.004 0.000 0.240 50 R C 1.740 178.064 176.300 0.040 0.000 1.144 50 R CA 1.485 57.551 56.100 -0.058 0.000 0.992 50 R CB -0.434 29.869 30.300 0.006 0.000 0.869 50 R HN 0.994 nan 8.270 nan 0.000 0.462 51 W N -1.896 119.458 121.300 0.091 0.000 2.611 51 W HA -0.038 4.620 4.660 -0.003 0.000 0.251 51 W C 0.632 177.236 176.519 0.142 0.000 1.265 51 W CA -0.003 57.401 57.345 0.098 0.000 1.295 51 W CB -0.566 28.940 29.460 0.076 0.000 1.129 51 W HN -0.089 nan 8.180 nan 0.000 0.630 52 M N 1.687 121.249 119.600 -0.064 0.000 2.562 52 M HA -0.047 4.431 4.480 -0.004 0.000 0.257 52 M C 1.444 177.929 176.300 0.308 0.000 1.099 52 M CA 0.925 56.278 55.300 0.088 0.000 1.099 52 M CB -0.949 31.648 32.600 -0.006 0.000 1.427 52 M HN 0.153 nan 8.290 nan 0.000 0.489 53 E N -0.390 119.946 120.200 0.227 0.000 2.515 53 E HA -0.190 4.157 4.350 -0.004 0.000 0.201 53 E C 1.618 178.366 176.600 0.246 0.000 1.071 53 E CA 0.382 56.922 56.400 0.234 0.000 0.880 53 E CB -0.106 29.667 29.700 0.121 0.000 0.828 53 E HN 0.563 nan 8.360 nan 0.000 0.540 54 Q N 0.632 120.578 119.800 0.243 0.000 2.224 54 Q HA -0.075 4.262 4.340 -0.004 0.000 0.203 54 Q C 0.277 176.377 176.000 0.167 0.000 0.970 54 Q CA 0.734 56.655 55.803 0.196 0.000 0.865 54 Q CB 0.363 29.224 28.738 0.206 0.000 0.922 54 Q HN 0.191 nan 8.270 nan 0.000 0.445 55 E N -0.037 120.257 120.200 0.158 0.000 2.349 55 E HA 0.250 4.597 4.350 -0.004 0.000 0.265 55 E C -0.051 176.650 176.600 0.168 0.000 1.064 55 E CA -0.052 56.356 56.400 0.012 0.000 0.886 55 E CB 0.838 30.233 29.700 -0.508 0.000 1.036 55 E HN 0.209 nan 8.360 nan 0.000 0.413 56 G N 1.643 110.523 108.800 0.134 0.000 2.507 56 G HA2 0.211 4.168 3.960 -0.004 0.000 0.271 56 G HA3 0.211 4.168 3.960 -0.004 0.000 0.271 56 G C -1.703 173.363 174.900 0.277 0.000 1.189 56 G CA -1.149 44.071 45.100 0.200 0.000 0.859 56 G HN 0.254 nan 8.290 nan 0.000 0.542 57 P HA -0.119 nan 4.420 nan 0.000 0.218 57 P C 1.417 178.889 177.300 0.287 0.000 1.146 57 P CA 1.081 64.406 63.100 0.375 0.000 0.820 57 P CB 0.400 32.241 31.700 0.235 0.000 0.778 58 E N -1.809 118.506 120.200 0.192 0.000 2.031 58 E HA -0.222 4.125 4.350 -0.004 0.000 0.193 58 E C 1.863 178.519 176.600 0.094 0.000 0.994 58 E CA 1.045 57.523 56.400 0.130 0.000 0.800 58 E CB -0.932 28.833 29.700 0.109 0.000 0.752 58 E HN 0.219 nan 8.360 nan 0.000 0.447 59 Y N -0.268 119.995 120.300 -0.063 0.000 2.029 59 Y HA -0.358 4.189 4.550 -0.005 0.000 0.269 59 Y C 1.816 177.566 175.900 -0.251 0.000 1.201 59 Y CA 2.436 60.395 58.100 -0.234 0.000 1.115 59 Y CB -0.641 37.562 38.460 -0.429 0.000 0.945 59 Y HN 0.176 nan 8.280 nan 0.000 0.497 60 W N 0.176 121.606 121.300 0.216 0.000 2.358 60 W HA -0.161 4.497 4.660 -0.004 0.000 0.303 60 W C 2.519 179.040 176.519 0.004 0.000 1.208 60 W CA 1.147 58.567 57.345 0.124 0.000 1.274 60 W CB -0.622 28.962 29.460 0.205 0.000 1.138 60 W HN 0.215 nan 8.180 nan 0.000 0.515 61 E N 1.256 121.591 120.200 0.225 0.000 2.077 61 E HA -0.229 4.118 4.350 -0.004 0.000 0.193 61 E C 2.159 178.752 176.600 -0.011 0.000 0.989 61 E CA 1.567 58.035 56.400 0.112 0.000 0.800 61 E CB -0.349 29.412 29.700 0.101 0.000 0.746 61 E HN 0.154 nan 8.360 nan 0.000 0.452 62 R N -0.391 120.049 120.500 -0.099 0.000 2.127 62 R HA -0.032 4.305 4.340 -0.004 0.000 0.217 62 R C 1.399 177.497 176.300 -0.338 0.000 1.074 62 R CA 1.068 57.056 56.100 -0.186 0.000 0.991 62 R CB 0.116 30.311 30.300 -0.175 0.000 0.895 62 R HN 0.113 nan 8.270 nan 0.000 0.450 63 E N -0.242 119.652 120.200 -0.510 0.000 2.170 63 E HA -0.038 4.310 4.350 -0.004 0.000 0.191 63 E C 1.817 178.011 176.600 -0.677 0.000 0.981 63 E CA 0.999 56.921 56.400 -0.797 0.000 0.830 63 E CB -0.325 28.628 29.700 -1.245 0.000 0.775 63 E HN 0.211 nan 8.360 nan 0.000 0.470 64 T N 1.563 115.957 114.554 -0.267 0.000 2.652 64 T HA -0.221 4.126 4.350 -0.004 0.000 0.267 64 T C 1.881 176.495 174.700 -0.143 0.000 1.039 64 T CA 1.915 63.998 62.100 -0.028 0.000 1.153 64 T CB -0.161 68.807 68.868 0.166 0.000 0.863 64 T HN 0.061 nan 8.240 nan 0.000 0.428 65 Q N 1.142 120.865 119.800 -0.129 0.000 2.170 65 Q HA -0.029 4.308 4.340 -0.004 0.000 0.203 65 Q C 2.103 177.989 176.000 -0.190 0.000 0.976 65 Q CA 1.624 57.354 55.803 -0.121 0.000 0.858 65 Q CB -0.219 28.467 28.738 -0.087 0.000 0.907 65 Q HN 0.479 nan 8.270 nan 0.000 0.433 66 K N -0.921 119.316 120.400 -0.271 0.000 2.057 66 K HA -0.096 4.221 4.320 -0.004 0.000 0.206 66 K C 1.879 178.300 176.600 -0.299 0.000 1.050 66 K CA 1.111 57.225 56.287 -0.288 0.000 0.935 66 K CB -0.274 32.004 32.500 -0.371 0.000 0.715 66 K HN 0.244 nan 8.250 nan 0.000 0.439 67 A N 1.763 124.336 122.820 -0.411 0.000 1.865 67 A HA -0.211 4.107 4.320 -0.004 0.000 0.217 67 A C 1.929 179.236 177.584 -0.461 0.000 1.191 67 A CA 1.896 53.633 52.037 -0.499 0.000 0.623 67 A CB -0.461 17.867 19.000 -1.120 0.000 0.826 67 A HN 0.336 nan 8.150 nan 0.000 0.444 68 K N -0.865 119.311 120.400 -0.374 0.000 2.074 68 K HA -0.147 4.170 4.320 -0.004 0.000 0.209 68 K C 2.102 178.597 176.600 -0.175 0.000 1.048 68 K CA 1.283 57.467 56.287 -0.172 0.000 0.926 68 K CB -0.524 31.947 32.500 -0.048 0.000 0.713 68 K HN 0.492 nan 8.250 nan 0.000 0.444 69 G N 1.453 110.153 108.800 -0.166 0.000 2.422 69 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.218 69 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.218 69 G C 1.303 176.115 174.900 -0.147 0.000 1.146 69 G CA 0.699 45.717 45.100 -0.138 0.000 0.769 69 G HN 0.189 nan 8.290 nan 0.000 0.547 70 N N 0.621 119.230 118.700 -0.153 0.000 2.104 70 N HA -0.104 4.633 4.740 -0.004 0.000 0.190 70 N C 2.014 177.385 175.510 -0.232 0.000 1.024 70 N CA 1.291 54.310 53.050 -0.051 0.000 0.853 70 N CB -0.426 38.141 38.487 0.133 0.000 1.008 70 N HN 0.614 nan 8.380 nan 0.000 0.424 71 E N 0.535 120.318 120.200 -0.695 0.000 2.097 71 E HA -0.288 4.059 4.350 -0.004 0.000 0.196 71 E C 1.839 178.263 176.600 -0.292 0.000 1.000 71 E CA 1.293 57.146 56.400 -0.912 0.000 0.804 71 E CB 0.041 29.392 29.700 -0.581 0.000 0.740 71 E HN 0.208 nan 8.360 nan 0.000 0.454 72 Q N 0.420 120.112 119.800 -0.180 0.000 2.046 72 Q HA -0.103 4.235 4.340 -0.004 0.000 0.200 72 Q C 2.151 178.104 176.000 -0.079 0.000 0.975 72 Q CA 2.307 58.053 55.803 -0.094 0.000 0.836 72 Q CB -0.488 28.201 28.738 -0.081 0.000 0.896 72 Q HN 0.145 nan 8.270 nan 0.000 0.428 73 S N -0.280 115.356 115.700 -0.106 0.000 2.365 73 S HA -0.136 4.332 4.470 -0.004 0.000 0.225 73 S C 1.536 176.020 174.600 -0.194 0.000 1.039 73 S CA 1.533 59.633 58.200 -0.167 0.000 1.033 73 S CB -0.494 62.558 63.200 -0.247 0.000 0.887 73 S HN 0.457 nan 8.310 nan 0.000 0.447 74 F N 1.359 121.293 119.950 -0.026 0.000 2.206 74 F HA 0.060 4.585 4.527 -0.003 0.000 0.298 74 F C 2.486 178.310 175.800 0.039 0.000 1.090 74 F CA 0.905 58.942 58.000 0.062 0.000 1.323 74 F CB -0.313 38.796 39.000 0.182 0.000 1.028 74 F HN 0.081 nan 8.300 nan 0.000 0.492 75 R N 0.431 121.017 120.500 0.143 0.000 2.096 75 R HA -0.131 4.206 4.340 -0.004 0.000 0.235 75 R C 1.896 178.215 176.300 0.033 0.000 1.127 75 R CA 1.637 57.790 56.100 0.089 0.000 0.968 75 R CB -0.552 29.776 30.300 0.046 0.000 0.861 75 R HN 0.205 nan 8.270 nan 0.000 0.440 76 V N 1.536 121.440 119.914 -0.016 0.000 2.453 76 V HA -0.167 3.950 4.120 -0.004 0.000 0.247 76 V C 1.568 177.603 176.094 -0.098 0.000 1.048 76 V CA 1.865 64.129 62.300 -0.059 0.000 1.049 76 V CB -0.438 31.339 31.823 -0.077 0.000 0.672 76 V HN 0.326 nan 8.190 nan 0.000 0.457 77 D N 0.456 120.794 120.400 -0.104 0.000 2.106 77 D HA -0.196 4.441 4.640 -0.004 0.000 0.191 77 D C 2.122 178.350 176.300 -0.121 0.000 0.997 77 D CA 1.428 55.342 54.000 -0.144 0.000 0.834 77 D CB -0.400 40.348 40.800 -0.086 0.000 0.956 77 D HN 0.311 nan 8.370 nan 0.000 0.448 78 L N 0.226 121.457 121.223 0.013 0.000 2.013 78 L HA -0.216 4.121 4.340 -0.004 0.000 0.212 78 L C 2.669 179.524 176.870 -0.025 0.000 1.073 78 L CA 1.390 56.263 54.840 0.055 0.000 0.753 78 L CB -0.296 41.847 42.059 0.140 0.000 0.890 78 L HN 0.014 nan 8.230 nan 0.000 0.432 79 R N -0.794 119.680 120.500 -0.044 0.000 2.081 79 R HA -0.139 4.198 4.340 -0.004 0.000 0.235 79 R C 2.284 178.492 176.300 -0.154 0.000 1.131 79 R CA 1.972 58.032 56.100 -0.067 0.000 0.960 79 R CB -0.595 29.673 30.300 -0.053 0.000 0.856 79 R HN 0.386 nan 8.270 nan 0.000 0.436 80 T N 1.666 116.070 114.554 -0.250 0.000 2.720 80 T HA -0.113 4.235 4.350 -0.004 0.000 0.268 80 T C 1.836 176.161 174.700 -0.624 0.000 1.037 80 T CA 1.046 62.869 62.100 -0.462 0.000 1.144 80 T CB -0.123 68.412 68.868 -0.556 0.000 0.864 80 T HN 0.159 nan 8.240 nan 0.000 0.444 81 L N 0.319 121.240 121.223 -0.503 0.000 2.275 81 L HA 0.050 4.387 4.340 -0.004 0.000 0.215 81 L C 2.279 179.061 176.870 -0.146 0.000 1.119 81 L CA 0.614 55.181 54.840 -0.456 0.000 0.790 81 L CB -0.465 41.137 42.059 -0.762 0.000 0.919 81 L HN 0.273 nan 8.230 nan 0.000 0.443 82 L N -0.814 120.341 121.223 -0.113 0.000 2.093 82 L HA -0.105 4.232 4.340 -0.004 0.000 0.208 82 L C 2.627 179.504 176.870 0.011 0.000 1.085 82 L CA 1.239 56.066 54.840 -0.020 0.000 0.755 82 L CB -1.020 41.036 42.059 -0.006 0.000 0.904 82 L HN 0.295 nan 8.230 nan 0.000 0.435 83 G N -0.861 107.915 108.800 -0.040 0.000 2.414 83 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.215 83 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.215 83 G C 1.351 176.320 174.900 0.115 0.000 1.188 83 G CA 0.411 45.522 45.100 0.019 0.000 0.783 83 G HN 0.163 nan 8.290 nan 0.000 0.537 84 Y N -0.007 120.215 120.300 -0.131 0.000 2.165 84 Y HA -0.067 4.480 4.550 -0.004 0.000 0.286 84 Y C 2.185 177.920 175.900 -0.274 0.000 1.155 84 Y CA 0.318 58.269 58.100 -0.249 0.000 1.164 84 Y CB -0.916 37.311 38.460 -0.389 0.000 0.978 84 Y HN 0.317 nan 8.280 nan 0.000 0.513 85 Y N -0.150 120.210 120.300 0.100 0.000 2.493 85 Y HA 0.144 4.692 4.550 -0.003 0.000 0.275 85 Y C 0.884 176.814 175.900 0.050 0.000 1.183 85 Y CA -0.265 57.879 58.100 0.072 0.000 1.258 85 Y CB -0.384 38.128 38.460 0.087 0.000 1.108 85 Y HN 0.077 nan 8.280 nan 0.000 0.521 86 N N 1.644 120.434 118.700 0.150 0.000 2.725 86 N HA -0.244 4.494 4.740 -0.004 0.000 0.251 86 N C -0.814 174.760 175.510 0.107 0.000 1.031 86 N CA 0.651 53.763 53.050 0.102 0.000 0.720 86 N CB -0.959 37.578 38.487 0.084 0.000 0.930 86 N HN 0.524 nan 8.380 nan 0.000 0.543 87 Q N -0.385 119.477 119.800 0.104 0.000 2.257 87 Q HA 0.464 4.802 4.340 -0.004 0.000 0.262 87 Q C 0.006 176.062 176.000 0.093 0.000 0.997 87 Q CA -0.680 55.178 55.803 0.093 0.000 0.873 87 Q CB 1.484 30.236 28.738 0.024 0.000 1.312 87 Q HN 0.351 nan 8.270 nan 0.000 0.450 88 S N 0.439 116.212 115.700 0.121 0.000 2.576 88 S HA 0.052 4.519 4.470 -0.004 0.000 0.276 88 S C 0.586 175.258 174.600 0.120 0.000 1.339 88 S CA -0.122 58.140 58.200 0.104 0.000 1.039 88 S CB 0.546 63.802 63.200 0.092 0.000 0.902 88 S HN 0.562 nan 8.310 nan 0.000 0.516 89 K N 2.737 123.187 120.400 0.084 0.000 2.504 89 K HA 0.033 4.350 4.320 -0.004 0.000 0.195 89 K C 1.586 178.235 176.600 0.080 0.000 1.036 89 K CA 0.755 57.090 56.287 0.080 0.000 0.984 89 K CB -0.171 32.361 32.500 0.052 0.000 0.788 89 K HN 0.749 nan 8.250 nan 0.000 0.488 90 G N 0.636 109.481 108.800 0.074 0.000 3.088 90 G HA2 0.079 4.036 3.960 -0.004 0.000 0.217 90 G HA3 0.079 4.036 3.960 -0.004 0.000 0.217 90 G C 0.417 175.337 174.900 0.033 0.000 1.159 90 G CA -0.164 44.964 45.100 0.048 0.000 0.760 90 G HN 0.247 nan 8.290 nan 0.000 0.550 91 G N -0.323 108.513 108.800 0.059 0.000 2.461 91 G HA2 0.428 4.385 3.960 -0.004 0.000 0.329 91 G HA3 0.428 4.385 3.960 -0.004 0.000 0.329 91 G C -0.515 174.275 174.900 -0.183 0.000 1.170 91 G CA -0.264 44.804 45.100 -0.055 0.000 0.935 91 G HN 0.142 nan 8.290 nan 0.000 0.492 92 S N 0.040 115.518 115.700 -0.371 0.000 2.438 92 S HA 0.501 4.968 4.470 -0.004 0.000 0.293 92 S C -0.502 173.740 174.600 -0.597 0.000 1.141 92 S CA -0.738 57.270 58.200 -0.320 0.000 1.080 92 S CB -0.069 63.020 63.200 -0.184 0.000 0.978 92 S HN 0.553 nan 8.310 nan 0.000 0.479 93 H N 2.280 121.336 119.070 -0.023 0.000 2.865 93 H HA 0.494 5.049 4.556 -0.002 0.000 0.372 93 H C -0.653 174.648 175.328 -0.045 0.000 1.173 93 H CA -0.635 55.359 56.048 -0.089 0.000 1.147 93 H CB 1.982 31.712 29.762 -0.054 0.000 1.805 93 H HN 0.488 nan 8.280 nan 0.000 0.553 94 T N 2.480 117.035 114.554 0.002 0.000 2.848 94 T HA 0.484 4.831 4.350 -0.004 0.000 0.285 94 T C 0.304 175.081 174.700 0.129 0.000 0.995 94 T CA -0.594 61.531 62.100 0.041 0.000 0.970 94 T CB 1.060 69.915 68.868 -0.022 0.000 0.976 94 T HN 0.294 nan 8.240 nan 0.000 0.441 95 I N 2.918 123.613 120.570 0.208 0.000 2.433 95 I HA 0.422 4.590 4.170 -0.004 0.000 0.292 95 I C -0.120 176.081 176.117 0.140 0.000 1.001 95 I CA -0.797 60.669 61.300 0.277 0.000 1.119 95 I CB 1.929 40.177 38.000 0.414 0.000 1.289 95 I HN 0.430 nan 8.210 nan 0.000 0.438 96 Q N 4.467 124.345 119.800 0.131 0.000 2.377 96 Q HA 0.752 5.089 4.340 -0.004 0.000 0.271 96 Q C -1.405 174.581 176.000 -0.022 0.000 1.077 96 Q CA -0.796 55.020 55.803 0.023 0.000 0.820 96 Q CB 3.520 32.274 28.738 0.027 0.000 1.347 96 Q HN 0.395 nan 8.270 nan 0.000 0.444 97 V N 2.662 122.494 119.914 -0.137 0.000 2.760 97 V HA 0.548 4.665 4.120 -0.004 0.000 0.309 97 V C -0.865 175.116 176.094 -0.188 0.000 1.077 97 V CA -0.661 61.515 62.300 -0.206 0.000 0.910 97 V CB 2.010 33.648 31.823 -0.309 0.000 1.008 97 V HN 0.648 nan 8.190 nan 0.000 0.424 98 I N 3.054 123.514 120.570 -0.184 0.000 2.418 98 I HA 0.617 4.784 4.170 -0.004 0.000 0.287 98 I C -0.261 175.904 176.117 0.080 0.000 1.008 98 I CA -0.166 60.978 61.300 -0.260 0.000 1.104 98 I CB 1.939 39.649 38.000 -0.483 0.000 1.264 98 I HN 0.631 nan 8.210 nan 0.000 0.438 99 S N 4.253 120.083 115.700 0.218 0.000 2.547 99 S HA 0.966 5.433 4.470 -0.004 0.000 0.281 99 S C -0.535 174.276 174.600 0.351 0.000 1.118 99 S CA -0.199 58.178 58.200 0.294 0.000 0.947 99 S CB 1.852 65.190 63.200 0.231 0.000 1.053 99 S HN 1.016 nan 8.310 nan 0.000 0.482 100 G N 1.269 110.122 108.800 0.088 0.000 2.315 100 G HA2 0.454 4.411 3.960 -0.004 0.000 0.294 100 G HA3 0.454 4.411 3.960 -0.004 0.000 0.294 100 G C -1.011 173.529 174.900 -0.600 0.000 1.300 100 G CA 0.029 45.096 45.100 -0.054 0.000 0.843 100 G HN 1.728 nan 8.290 nan 0.000 0.527 101 c N -0.868 117.570 118.600 -0.270 0.000 2.797 101 c HA 0.924 5.491 4.570 -0.004 0.000 0.306 101 c C -0.636 173.459 174.090 0.009 0.000 1.207 101 c CA -1.131 55.069 56.329 -0.215 0.000 1.507 101 c CB 1.408 43.864 42.510 -0.089 0.000 2.028 101 c HN 0.937 nan 8.230 nan 0.000 0.475 102 E N 1.717 121.967 120.200 0.083 0.000 2.145 102 E HA 0.560 4.907 4.350 -0.004 0.000 0.270 102 E C -0.426 176.233 176.600 0.098 0.000 0.906 102 E CA -0.557 55.929 56.400 0.144 0.000 0.761 102 E CB 1.964 31.780 29.700 0.193 0.000 1.116 102 E HN 0.869 nan 8.360 nan 0.000 0.408 103 V N -0.036 119.941 119.914 0.104 0.000 2.732 103 V HA 0.809 4.927 4.120 -0.004 0.000 0.310 103 V C 0.467 176.624 176.094 0.106 0.000 1.053 103 V CA -0.370 61.979 62.300 0.083 0.000 0.957 103 V CB 1.490 33.349 31.823 0.060 0.000 1.018 103 V HN 0.724 nan 8.190 nan 0.000 0.452 104 G N 1.379 110.225 108.800 0.078 0.000 2.621 104 G HA2 0.328 4.285 3.960 -0.004 0.000 0.271 104 G HA3 0.328 4.285 3.960 -0.004 0.000 0.271 104 G C 0.832 175.803 174.900 0.118 0.000 1.236 104 G CA 0.191 45.338 45.100 0.078 0.000 0.958 104 G HN 1.197 nan 8.290 nan 0.000 0.512 105 S N -0.449 115.313 115.700 0.103 0.000 2.440 105 S HA -0.150 4.317 4.470 -0.004 0.000 0.238 105 S C 1.803 176.437 174.600 0.057 0.000 1.010 105 S CA 1.919 60.187 58.200 0.112 0.000 0.972 105 S CB -0.306 62.938 63.200 0.073 0.000 0.774 105 S HN 0.668 nan 8.310 nan 0.000 0.501 106 D N -0.623 119.798 120.400 0.036 0.000 2.340 106 D HA 0.199 4.837 4.640 -0.004 0.000 0.220 106 D C 1.338 177.639 176.300 0.001 0.000 1.039 106 D CA 0.842 54.850 54.000 0.012 0.000 0.866 106 D CB -0.813 39.992 40.800 0.008 0.000 0.913 106 D HN 0.454 nan 8.370 nan 0.000 0.523 107 G N 0.254 109.060 108.800 0.010 0.000 2.157 107 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.248 107 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.248 107 G C 0.231 175.128 174.900 -0.004 0.000 0.979 107 G CA -0.214 44.881 45.100 -0.008 0.000 0.650 107 G HN 0.391 nan 8.290 nan 0.000 0.529 108 R N -0.326 120.178 120.500 0.007 0.000 2.404 108 R HA 0.481 4.818 4.340 -0.004 0.000 0.291 108 R C 0.335 176.644 176.300 0.016 0.000 1.025 108 R CA -0.942 55.161 56.100 0.005 0.000 0.991 108 R CB 1.142 31.445 30.300 0.005 0.000 1.053 108 R HN 0.240 nan 8.270 nan 0.000 0.479 109 L N 3.906 125.134 121.223 0.009 0.000 2.559 109 L HA -0.042 4.295 4.340 -0.004 0.000 0.274 109 L C 0.374 177.260 176.870 0.026 0.000 1.205 109 L CA 0.992 55.841 54.840 0.015 0.000 0.907 109 L CB 0.257 42.316 42.059 -0.000 0.000 1.153 109 L HN 0.665 nan 8.230 nan 0.000 0.490 110 L N 4.987 126.236 121.223 0.043 0.000 2.693 110 L HA 0.392 4.730 4.340 -0.004 0.000 0.235 110 L C 0.377 177.289 176.870 0.071 0.000 1.127 110 L CA -0.128 54.743 54.840 0.051 0.000 0.914 110 L CB -0.038 42.056 42.059 0.058 0.000 1.193 110 L HN 0.697 nan 8.230 nan 0.000 0.502 111 R N -0.605 119.940 120.500 0.075 0.000 6.121 111 R HA 0.260 4.597 4.340 -0.004 0.000 0.268 111 R C -0.957 175.385 176.300 0.069 0.000 0.887 111 R CA -0.175 55.997 56.100 0.120 0.000 1.615 111 R CB 0.316 30.743 30.300 0.212 0.000 1.213 111 R HN 0.052 nan 8.270 nan 0.000 0.738 112 G N 2.743 111.560 108.800 0.028 0.000 2.388 112 G HA2 0.682 4.639 3.960 -0.004 0.000 0.330 112 G HA3 0.682 4.639 3.960 -0.004 0.000 0.330 112 G C -1.404 173.497 174.900 0.003 0.000 1.142 112 G CA -0.392 44.648 45.100 -0.101 0.000 0.908 112 G HN 0.459 nan 8.290 nan 0.000 0.473 113 Y N -1.479 118.891 120.300 0.117 0.000 2.609 113 Y HA 0.770 5.317 4.550 -0.005 0.000 0.336 113 Y C -0.726 175.271 175.900 0.162 0.000 1.129 113 Y CA -1.565 56.605 58.100 0.116 0.000 1.040 113 Y CB 1.780 40.301 38.460 0.101 0.000 1.310 113 Y HN 0.570 nan 8.280 nan 0.000 0.460 114 Q N 1.713 121.746 119.800 0.388 0.000 2.296 114 Q HA 0.408 4.745 4.340 -0.004 0.000 0.254 114 Q C -2.045 174.208 176.000 0.421 0.000 0.936 114 Q CA -0.515 55.513 55.803 0.374 0.000 0.834 114 Q CB 1.994 30.954 28.738 0.369 0.000 1.340 114 Q HN 0.873 nan 8.270 nan 0.000 0.428 115 Q N 2.469 122.457 119.800 0.315 0.000 2.353 115 Q HA 0.440 4.777 4.340 -0.004 0.000 0.268 115 Q C -1.516 174.649 176.000 0.275 0.000 1.045 115 Q CA -0.693 55.301 55.803 0.319 0.000 0.811 115 Q CB 2.249 31.096 28.738 0.181 0.000 1.305 115 Q HN 0.530 nan 8.270 nan 0.000 0.447 116 Y N 0.212 120.700 120.300 0.313 0.000 2.446 116 Y HA 0.714 5.262 4.550 -0.004 0.000 0.338 116 Y C -0.181 175.901 175.900 0.304 0.000 1.055 116 Y CA -0.619 57.681 58.100 0.334 0.000 1.101 116 Y CB 2.164 40.888 38.460 0.441 0.000 1.221 116 Y HN 0.685 nan 8.280 nan 0.000 0.460 117 A N 2.267 125.329 122.820 0.404 0.000 2.475 117 A HA 0.700 5.018 4.320 -0.004 0.000 0.301 117 A C -2.423 175.369 177.584 0.347 0.000 1.059 117 A CA -0.654 51.583 52.037 0.333 0.000 0.710 117 A CB 1.242 20.357 19.000 0.192 0.000 1.288 117 A HN 0.623 nan 8.150 nan 0.000 0.408 118 Y N 0.953 121.341 120.300 0.146 0.000 2.425 118 Y HA 0.418 4.967 4.550 -0.002 0.000 0.344 118 Y C -0.226 175.689 175.900 0.025 0.000 0.969 118 Y CA -1.022 57.105 58.100 0.044 0.000 1.052 118 Y CB 1.451 39.885 38.460 -0.043 0.000 1.215 118 Y HN 0.871 nan 8.280 nan 0.000 0.451 119 D N 4.389 124.494 120.400 -0.491 0.000 2.764 119 D HA -0.202 4.435 4.640 -0.004 0.000 0.223 119 D C 1.276 177.507 176.300 -0.115 0.000 1.207 119 D CA 2.021 55.829 54.000 -0.319 0.000 0.614 119 D CB -1.027 39.525 40.800 -0.414 0.000 1.007 119 D HN 1.188 nan 8.370 nan 0.000 0.407 120 G N -1.847 106.934 108.800 -0.031 0.000 2.184 120 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.264 120 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.264 120 G C 0.465 175.392 174.900 0.046 0.000 0.975 120 G CA 0.386 45.493 45.100 0.013 0.000 0.642 120 G HN 0.607 nan 8.290 nan 0.000 0.536 121 C N 1.401 120.746 119.300 0.076 0.000 2.382 121 C HA 0.573 5.030 4.460 -0.004 0.000 0.327 121 C C 0.323 175.425 174.990 0.187 0.000 1.250 121 C CA -1.276 57.809 59.018 0.113 0.000 1.707 121 C CB 1.216 29.019 27.740 0.105 0.000 2.272 121 C HN 0.477 nan 8.230 nan 0.000 0.506 122 D N 0.858 121.357 120.400 0.166 0.000 2.571 122 D HA -0.040 4.597 4.640 -0.004 0.000 0.231 122 D C 0.003 176.473 176.300 0.284 0.000 1.133 122 D CA 0.730 54.852 54.000 0.205 0.000 0.862 122 D CB 0.558 41.444 40.800 0.144 0.000 1.179 122 D HN 0.738 nan 8.370 nan 0.000 0.474 123 Y N 2.295 122.716 120.300 0.201 0.000 2.697 123 Y HA 0.393 4.941 4.550 -0.004 0.000 0.268 123 Y C 0.192 176.163 175.900 0.118 0.000 1.092 123 Y CA 0.109 58.320 58.100 0.185 0.000 1.304 123 Y CB 0.762 39.359 38.460 0.229 0.000 1.446 123 Y HN 0.428 nan 8.280 nan 0.000 0.491 124 I N 0.405 121.087 120.570 0.186 0.000 2.908 124 I HA 0.621 4.788 4.170 -0.004 0.000 0.300 124 I C -1.975 174.372 176.117 0.383 0.000 1.385 124 I CA -1.020 60.334 61.300 0.089 0.000 1.004 124 I CB 2.144 40.023 38.000 -0.202 0.000 1.309 124 I HN 0.144 nan 8.210 nan 0.000 0.449 125 A N 5.482 128.553 122.820 0.419 0.000 2.520 125 A HA 0.647 4.964 4.320 -0.004 0.000 0.298 125 A C -1.844 176.033 177.584 0.488 0.000 1.051 125 A CA -0.486 51.831 52.037 0.467 0.000 0.690 125 A CB 1.755 20.926 19.000 0.285 0.000 1.281 125 A HN 0.617 nan 8.150 nan 0.000 0.402 126 L N 1.883 123.335 121.223 0.381 0.000 2.367 126 L HA 0.321 4.658 4.340 -0.004 0.000 0.275 126 L C 0.249 177.108 176.870 -0.018 0.000 1.129 126 L CA 0.251 55.049 54.840 -0.070 0.000 0.839 126 L CB 0.197 42.117 42.059 -0.232 0.000 1.133 126 L HN 0.784 nan 8.230 nan 0.000 0.453 127 N N 3.081 121.720 118.700 -0.101 0.000 2.467 127 N HA 0.031 4.769 4.740 -0.004 0.000 0.262 127 N C 0.622 176.121 175.510 -0.018 0.000 1.234 127 N CA -0.603 52.430 53.050 -0.029 0.000 0.952 127 N CB 0.479 38.944 38.487 -0.036 0.000 1.158 127 N HN 0.631 nan 8.380 nan 0.000 0.463 128 E N 1.203 121.414 120.200 0.018 0.000 2.172 128 E HA -0.299 4.048 4.350 -0.004 0.000 0.213 128 E C 1.085 177.686 176.600 0.002 0.000 1.051 128 E CA 1.789 58.206 56.400 0.028 0.000 0.860 128 E CB -0.432 29.284 29.700 0.026 0.000 0.755 128 E HN 0.729 nan 8.360 nan 0.000 0.462 129 D N -0.004 120.383 120.400 -0.022 0.000 2.371 129 D HA -0.144 4.494 4.640 -0.004 0.000 0.221 129 D C 1.260 177.526 176.300 -0.056 0.000 0.986 129 D CA 0.294 54.275 54.000 -0.032 0.000 0.899 129 D CB -0.308 40.471 40.800 -0.035 0.000 0.902 129 D HN 0.269 nan 8.370 nan 0.000 0.530 130 L N -2.007 119.165 121.223 -0.085 0.000 4.696 130 L HA -0.330 4.008 4.340 -0.004 0.000 0.425 130 L C 1.184 177.951 176.870 -0.172 0.000 1.115 130 L CA 1.212 55.980 54.840 -0.120 0.000 0.996 130 L CB -1.496 40.527 42.059 -0.061 0.000 2.077 130 L HN 0.203 nan 8.230 nan 0.000 0.792 131 K N -0.701 119.591 120.400 -0.179 0.000 2.387 131 K HA 0.144 4.462 4.320 -0.004 0.000 0.197 131 K C 0.898 177.353 176.600 -0.242 0.000 1.127 131 K CA 1.120 57.312 56.287 -0.158 0.000 0.950 131 K CB 0.769 33.227 32.500 -0.071 0.000 1.017 131 K HN 0.496 nan 8.250 nan 0.000 0.519 132 T N -1.944 112.433 114.554 -0.295 0.000 2.930 132 T HA 0.510 4.858 4.350 -0.004 0.000 0.290 132 T C -1.099 173.336 174.700 -0.442 0.000 1.052 132 T CA -0.915 61.020 62.100 -0.275 0.000 1.017 132 T CB 1.147 69.980 68.868 -0.059 0.000 1.137 132 T HN 0.065 nan 8.240 nan 0.000 0.511 133 W N 0.298 121.650 121.300 0.087 0.000 2.570 133 W HA 0.569 5.226 4.660 -0.005 0.000 0.337 133 W C -0.177 176.360 176.519 0.030 0.000 1.067 133 W CA -0.737 56.662 57.345 0.089 0.000 1.229 133 W CB 1.653 31.172 29.460 0.098 0.000 1.355 133 W HN 0.555 nan 8.180 nan 0.000 0.555 134 T N 2.682 117.402 114.554 0.277 0.000 2.821 134 T HA 0.574 4.921 4.350 -0.004 0.000 0.307 134 T C -0.013 174.734 174.700 0.077 0.000 1.034 134 T CA -0.474 61.709 62.100 0.139 0.000 0.953 134 T CB 0.445 69.374 68.868 0.102 0.000 0.968 134 T HN 0.505 nan 8.240 nan 0.000 0.462 135 A N 2.303 125.109 122.820 -0.024 0.000 2.354 135 A HA 0.732 5.049 4.320 -0.004 0.000 0.269 135 A C 1.231 178.747 177.584 -0.113 0.000 1.109 135 A CA -0.430 51.510 52.037 -0.161 0.000 0.800 135 A CB 0.374 19.217 19.000 -0.262 0.000 1.045 135 A HN 0.941 nan 8.150 nan 0.000 0.489 136 A N 1.372 124.108 122.820 -0.140 0.000 2.197 136 A HA 0.458 4.776 4.320 -0.004 0.000 0.210 136 A C 0.328 177.892 177.584 -0.033 0.000 1.180 136 A CA 1.134 53.144 52.037 -0.044 0.000 0.846 136 A CB -0.105 18.907 19.000 0.020 0.000 0.884 136 A HN 0.943 nan 8.150 nan 0.000 0.487 137 D N -4.342 116.004 120.400 -0.090 0.000 2.692 137 D HA 0.284 4.921 4.640 -0.004 0.000 0.303 137 D C 0.408 176.627 176.300 -0.136 0.000 1.278 137 D CA -0.690 53.281 54.000 -0.048 0.000 0.852 137 D CB -0.163 40.678 40.800 0.069 0.000 1.375 137 D HN -0.229 nan 8.370 nan 0.000 0.453 138 M N 0.412 119.942 119.600 -0.116 0.000 2.082 138 M HA -0.010 4.468 4.480 -0.004 0.000 0.258 138 M C 2.089 178.213 176.300 -0.293 0.000 1.069 138 M CA 2.406 57.601 55.300 -0.174 0.000 1.102 138 M CB -1.697 30.821 32.600 -0.138 0.000 1.336 138 M HN 0.721 nan 8.290 nan 0.000 0.404 139 A N -0.514 122.099 122.820 -0.344 0.000 1.883 139 A HA -0.054 4.263 4.320 -0.004 0.000 0.217 139 A C 2.338 179.673 177.584 -0.416 0.000 1.186 139 A CA 2.375 54.136 52.037 -0.460 0.000 0.624 139 A CB -1.154 17.476 19.000 -0.618 0.000 0.822 139 A HN 0.520 nan 8.150 nan 0.000 0.444 140 A N -0.734 121.758 122.820 -0.547 0.000 2.067 140 A HA 0.063 4.380 4.320 -0.004 0.000 0.219 140 A C 2.093 179.290 177.584 -0.645 0.000 1.158 140 A CA 1.166 52.623 52.037 -0.965 0.000 0.661 140 A CB -0.471 17.843 19.000 -1.144 0.000 0.801 140 A HN 0.487 nan 8.150 nan 0.000 0.452 141 L N -0.610 120.319 121.223 -0.489 0.000 2.046 141 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 141 L C 2.427 178.957 176.870 -0.567 0.000 1.077 141 L CA 1.474 56.024 54.840 -0.483 0.000 0.747 141 L CB -0.476 41.409 42.059 -0.290 0.000 0.896 141 L HN 0.429 nan 8.230 nan 0.000 0.432 142 I N -0.630 119.662 120.570 -0.464 0.000 2.163 142 I HA -0.310 3.857 4.170 -0.004 0.000 0.243 142 I C 2.453 178.316 176.117 -0.423 0.000 1.085 142 I CA 1.650 62.702 61.300 -0.413 0.000 1.347 142 I CB -0.617 36.975 38.000 -0.680 0.000 1.044 142 I HN 0.245 nan 8.210 nan 0.000 0.408 143 T N 0.490 114.741 114.554 -0.507 0.000 2.720 143 T HA -0.258 4.089 4.350 -0.004 0.000 0.268 143 T C 1.921 176.050 174.700 -0.952 0.000 1.037 143 T CA 1.628 63.267 62.100 -0.769 0.000 1.144 143 T CB -0.244 68.109 68.868 -0.859 0.000 0.864 143 T HN 0.321 nan 8.240 nan 0.000 0.444 144 K N 0.044 119.975 120.400 -0.781 0.000 2.057 144 K HA -0.187 4.130 4.320 -0.004 0.000 0.207 144 K C 2.230 178.603 176.600 -0.378 0.000 1.049 144 K CA 1.355 57.270 56.287 -0.619 0.000 0.931 144 K CB -0.092 32.122 32.500 -0.477 0.000 0.714 144 K HN 0.450 nan 8.250 nan 0.000 0.440 145 H N 0.370 119.326 119.070 -0.189 0.000 2.395 145 H HA -0.043 4.510 4.556 -0.004 0.000 0.299 145 H C 1.995 177.283 175.328 -0.066 0.000 1.070 145 H CA 1.005 56.999 56.048 -0.091 0.000 1.356 145 H CB -0.057 29.646 29.762 -0.099 0.000 1.401 145 H HN 0.214 nan 8.280 nan 0.000 0.524 146 K N 0.263 120.641 120.400 -0.037 0.000 2.009 146 K HA -0.169 4.148 4.320 -0.004 0.000 0.210 146 K C 2.009 178.687 176.600 0.130 0.000 1.049 146 K CA 1.330 57.615 56.287 -0.003 0.000 0.929 146 K CB -0.070 32.377 32.500 -0.088 0.000 0.714 146 K HN 0.200 nan 8.250 nan 0.000 0.440 147 W N 1.552 122.751 121.300 -0.167 0.000 2.363 147 W HA -0.084 4.573 4.660 -0.005 0.000 0.296 147 W C 1.906 178.456 176.519 0.051 0.000 1.212 147 W CA 0.671 57.922 57.345 -0.158 0.000 1.260 147 W CB -0.741 28.398 29.460 -0.535 0.000 1.131 147 W HN 0.292 nan 8.180 nan 0.000 0.530 148 E N -0.375 120.007 120.200 0.304 0.000 2.072 148 E HA -0.211 4.137 4.350 -0.004 0.000 0.191 148 E C 2.224 178.945 176.600 0.201 0.000 0.985 148 E CA 1.165 57.744 56.400 0.300 0.000 0.801 148 E CB -0.207 29.657 29.700 0.273 0.000 0.750 148 E HN 0.177 nan 8.360 nan 0.000 0.452 149 Q N -0.027 119.868 119.800 0.159 0.000 2.061 149 Q HA -0.142 4.195 4.340 -0.004 0.000 0.204 149 Q C 2.152 178.215 176.000 0.106 0.000 0.984 149 Q CA 1.525 57.395 55.803 0.110 0.000 0.846 149 Q CB -0.307 28.481 28.738 0.083 0.000 0.902 149 Q HN 0.241 nan 8.270 nan 0.000 0.421 150 A N -0.181 122.716 122.820 0.128 0.000 2.167 150 A HA 0.212 4.529 4.320 -0.004 0.000 0.214 150 A C 1.508 179.150 177.584 0.095 0.000 1.151 150 A CA 1.070 53.167 52.037 0.101 0.000 0.735 150 A CB -0.423 18.640 19.000 0.105 0.000 0.802 150 A HN 0.488 nan 8.150 nan 0.000 0.467 151 G N -0.480 108.402 108.800 0.137 0.000 2.198 151 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.260 151 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.260 151 G C 0.637 175.611 174.900 0.123 0.000 1.025 151 G CA 0.662 45.841 45.100 0.132 0.000 0.769 151 G HN 0.448 nan 8.290 nan 0.000 0.507 152 E N -0.226 120.052 120.200 0.129 0.000 2.171 152 E HA -0.172 4.176 4.350 -0.004 0.000 0.197 152 E C 2.798 179.480 176.600 0.137 0.000 0.997 152 E CA 1.466 57.875 56.400 0.014 0.000 0.810 152 E CB -0.393 29.112 29.700 -0.325 0.000 0.738 152 E HN 0.907 nan 8.360 nan 0.000 0.467 153 A N 0.769 123.781 122.820 0.320 0.000 1.972 153 A HA -0.209 4.109 4.320 -0.004 0.000 0.219 153 A C 2.053 179.659 177.584 0.036 0.000 1.169 153 A CA 1.640 53.766 52.037 0.148 0.000 0.635 153 A CB -0.355 18.624 19.000 -0.034 0.000 0.810 153 A HN 0.197 nan 8.150 nan 0.000 0.446 154 E N -0.595 119.639 120.200 0.056 0.000 2.072 154 E HA -0.163 4.185 4.350 -0.004 0.000 0.191 154 E C 2.254 178.875 176.600 0.034 0.000 0.985 154 E CA 1.140 57.560 56.400 0.033 0.000 0.801 154 E CB -0.094 29.628 29.700 0.037 0.000 0.750 154 E HN 0.595 nan 8.360 nan 0.000 0.452 155 R N 0.171 120.692 120.500 0.034 0.000 2.092 155 R HA -0.068 4.269 4.340 -0.004 0.000 0.231 155 R C 2.343 178.673 176.300 0.049 0.000 1.119 155 R CA 0.819 56.936 56.100 0.028 0.000 0.970 155 R CB -0.176 30.121 30.300 -0.005 0.000 0.864 155 R HN 0.262 nan 8.270 nan 0.000 0.440 156 L N 0.547 121.798 121.223 0.047 0.000 2.027 156 L HA -0.154 4.183 4.340 -0.004 0.000 0.206 156 L C 2.764 179.710 176.870 0.126 0.000 1.074 156 L CA 1.316 56.207 54.840 0.084 0.000 0.745 156 L CB -0.358 41.751 42.059 0.083 0.000 0.898 156 L HN 0.263 nan 8.230 nan 0.000 0.433 157 R N -0.181 120.354 120.500 0.057 0.000 2.113 157 R HA -0.254 4.084 4.340 -0.004 0.000 0.244 157 R C 2.154 178.486 176.300 0.053 0.000 1.142 157 R CA 1.839 57.960 56.100 0.035 0.000 0.953 157 R CB -0.331 29.970 30.300 0.001 0.000 0.860 157 R HN 0.484 nan 8.270 nan 0.000 0.438 158 A N -0.217 122.643 122.820 0.066 0.000 1.933 158 A HA -0.219 4.098 4.320 -0.004 0.000 0.218 158 A C 1.975 179.614 177.584 0.091 0.000 1.175 158 A CA 1.384 53.459 52.037 0.063 0.000 0.628 158 A CB -0.797 18.240 19.000 0.061 0.000 0.814 158 A HN 0.649 nan 8.150 nan 0.000 0.444 159 Y N 0.550 120.859 120.300 0.016 0.000 2.114 159 Y HA -0.154 4.393 4.550 -0.005 0.000 0.284 159 Y C 1.896 177.822 175.900 0.043 0.000 1.143 159 Y CA 1.988 60.106 58.100 0.031 0.000 1.135 159 Y CB -0.373 38.098 38.460 0.018 0.000 0.980 159 Y HN 0.202 nan 8.280 nan 0.000 0.499 160 L N 0.031 121.253 121.223 -0.001 0.000 2.056 160 L HA -0.170 4.167 4.340 -0.004 0.000 0.207 160 L C 2.360 179.161 176.870 -0.115 0.000 1.078 160 L CA 1.831 56.608 54.840 -0.104 0.000 0.749 160 L CB -0.546 41.525 42.059 0.021 0.000 0.901 160 L HN 0.194 nan 8.230 nan 0.000 0.433 161 E N -0.515 119.652 120.200 -0.055 0.000 2.274 161 E HA -0.076 4.271 4.350 -0.004 0.000 0.194 161 E C 1.746 178.314 176.600 -0.054 0.000 0.996 161 E CA 0.761 57.135 56.400 -0.043 0.000 0.840 161 E CB 0.099 29.787 29.700 -0.019 0.000 0.772 161 E HN 0.542 nan 8.360 nan 0.000 0.491 162 G N -0.606 108.153 108.800 -0.068 0.000 2.478 162 G HA2 -0.072 3.886 3.960 -0.004 0.000 0.211 162 G HA3 -0.072 3.886 3.960 -0.004 0.000 0.211 162 G C 1.346 176.206 174.900 -0.067 0.000 1.726 162 G CA 0.429 45.497 45.100 -0.054 0.000 0.725 162 G HN 0.065 nan 8.290 nan 0.000 0.654 163 T N 0.778 115.302 114.554 -0.049 0.000 2.620 163 T HA -0.307 4.040 4.350 -0.004 0.000 0.267 163 T C 2.298 177.007 174.700 0.015 0.000 1.044 163 T CA 1.850 63.979 62.100 0.048 0.000 1.161 163 T CB -0.798 68.128 68.868 0.097 0.000 0.862 163 T HN 0.380 nan 8.240 nan 0.000 0.438 164 c N 0.932 119.290 118.600 -0.405 0.000 2.413 164 c HA -0.067 4.500 4.570 -0.004 0.000 0.277 164 c C 2.808 176.886 174.090 -0.021 0.000 1.228 164 c CA 0.808 56.962 56.329 -0.292 0.000 1.731 164 c CB -1.291 40.915 42.510 -0.506 0.000 2.042 164 c HN 0.416 nan 8.230 nan 0.000 0.468 165 V N 0.578 120.452 119.914 -0.067 0.000 2.287 165 V HA -0.219 3.898 4.120 -0.004 0.000 0.248 165 V C 2.402 178.474 176.094 -0.037 0.000 1.053 165 V CA 2.597 64.879 62.300 -0.031 0.000 1.027 165 V CB -0.790 31.005 31.823 -0.047 0.000 0.646 165 V HN 0.594 nan 8.190 nan 0.000 0.447 166 E N -1.158 119.000 120.200 -0.069 0.000 2.051 166 E HA -0.238 4.109 4.350 -0.004 0.000 0.192 166 E C 1.963 178.408 176.600 -0.258 0.000 0.991 166 E CA 1.868 58.160 56.400 -0.179 0.000 0.799 166 E CB -0.249 29.303 29.700 -0.246 0.000 0.748 166 E HN 0.728 nan 8.360 nan 0.000 0.449 167 W N 0.419 121.607 121.300 -0.186 0.000 2.374 167 W HA -0.111 4.547 4.660 -0.004 0.000 0.288 167 W C 2.026 178.318 176.519 -0.377 0.000 1.218 167 W CA 0.087 57.200 57.345 -0.387 0.000 1.245 167 W CB -0.427 28.850 29.460 -0.305 0.000 1.126 167 W HN 0.150 nan 8.180 nan 0.000 0.545 168 L N 1.315 122.602 121.223 0.107 0.000 1.970 168 L HA -0.174 4.163 4.340 -0.004 0.000 0.212 168 L C 2.337 179.200 176.870 -0.013 0.000 1.071 168 L CA 1.911 56.829 54.840 0.130 0.000 0.751 168 L CB -1.225 40.905 42.059 0.119 0.000 0.889 168 L HN -0.046 nan 8.230 nan 0.000 0.432 169 R N -0.816 119.635 120.500 -0.082 0.000 2.094 169 R HA -0.207 4.130 4.340 -0.004 0.000 0.239 169 R C 2.482 178.680 176.300 -0.170 0.000 1.137 169 R CA 1.771 57.788 56.100 -0.138 0.000 0.943 169 R CB -0.573 29.641 30.300 -0.142 0.000 0.850 169 R HN 0.385 nan 8.270 nan 0.000 0.433 170 R N 0.375 120.738 120.500 -0.230 0.000 2.094 170 R HA -0.203 4.135 4.340 -0.004 0.000 0.239 170 R C 2.086 178.301 176.300 -0.141 0.000 1.137 170 R CA 1.923 57.867 56.100 -0.258 0.000 0.943 170 R CB -0.426 29.607 30.300 -0.445 0.000 0.850 170 R HN 0.263 nan 8.270 nan 0.000 0.433 171 Y N 0.955 121.263 120.300 0.013 0.000 2.181 171 Y HA -0.152 4.396 4.550 -0.003 0.000 0.288 171 Y C 2.394 178.051 175.900 -0.405 0.000 1.146 171 Y CA 0.946 59.003 58.100 -0.071 0.000 1.164 171 Y CB -0.760 37.696 38.460 -0.007 0.000 0.982 171 Y HN 0.028 nan 8.280 nan 0.000 0.515 172 L N -0.165 120.954 121.223 -0.174 0.000 2.081 172 L HA -0.283 4.054 4.340 -0.004 0.000 0.212 172 L C 2.504 179.192 176.870 -0.304 0.000 1.080 172 L CA 1.515 56.179 54.840 -0.294 0.000 0.754 172 L CB -0.558 41.331 42.059 -0.282 0.000 0.893 172 L HN 0.171 nan 8.230 nan 0.000 0.433 173 K N 0.183 120.451 120.400 -0.220 0.000 1.971 173 K HA -0.224 4.094 4.320 -0.004 0.000 0.221 173 K C 1.935 178.420 176.600 -0.191 0.000 1.050 173 K CA 2.097 58.279 56.287 -0.175 0.000 0.967 173 K CB -0.279 32.144 32.500 -0.128 0.000 0.733 173 K HN 0.375 nan 8.250 nan 0.000 0.445 174 N N -0.230 118.378 118.700 -0.153 0.000 2.060 174 N HA -0.168 4.569 4.740 -0.004 0.000 0.195 174 N C 1.611 176.921 175.510 -0.333 0.000 1.028 174 N CA 1.569 54.561 53.050 -0.097 0.000 0.861 174 N CB -0.306 38.277 38.487 0.160 0.000 1.029 174 N HN 0.328 nan 8.380 nan 0.000 0.428 175 G N 0.240 108.497 108.800 -0.905 0.000 3.314 175 G HA2 0.098 4.055 3.960 -0.004 0.000 0.238 175 G HA3 0.098 4.055 3.960 -0.004 0.000 0.238 175 G C -0.357 174.177 174.900 -0.610 0.000 1.184 175 G CA -0.303 43.994 45.100 -1.337 0.000 0.806 175 G HN 0.364 nan 8.290 nan 0.000 0.536 176 N N -1.241 117.237 118.700 -0.370 0.000 4.065 176 N HA -0.133 4.605 4.740 -0.004 0.000 0.309 176 N C 0.457 175.848 175.510 -0.198 0.000 2.189 176 N CA -0.019 52.903 53.050 -0.213 0.000 2.863 176 N CB -0.059 38.349 38.487 -0.133 0.000 0.362 176 N HN 0.448 nan 8.380 nan 0.000 0.685 177 A N 3.640 126.357 122.820 -0.173 0.000 2.899 177 A HA 0.295 4.612 4.320 -0.004 0.000 0.290 177 A C 1.214 178.730 177.584 -0.113 0.000 1.768 177 A CA 1.633 53.554 52.037 -0.195 0.000 1.304 177 A CB -0.622 18.281 19.000 -0.162 0.000 0.990 177 A HN 1.404 nan 8.150 nan 0.000 0.596 178 T N 0.961 115.474 114.554 -0.069 0.000 4.460 178 T HA -0.137 4.210 4.350 -0.004 0.000 0.338 178 T C -0.128 174.625 174.700 0.089 0.000 0.761 178 T CA 0.240 62.449 62.100 0.183 0.000 2.009 178 T CB -2.444 66.584 68.868 0.267 0.000 1.894 178 T HN 1.688 nan 8.240 nan 0.000 0.982 179 L N 3.029 124.273 121.223 0.034 0.000 2.874 179 L HA 0.377 4.714 4.340 -0.004 0.000 0.270 179 L C 0.463 177.398 176.870 0.108 0.000 1.404 179 L CA 0.284 55.144 54.840 0.033 0.000 1.192 179 L CB -1.110 40.938 42.059 -0.020 0.000 1.415 179 L HN 0.569 nan 8.230 nan 0.000 0.443 180 L N 4.123 125.409 121.223 0.106 0.000 2.391 180 L HA 0.240 4.578 4.340 -0.004 0.000 0.249 180 L C 1.122 178.081 176.870 0.148 0.000 1.308 180 L CA 0.087 55.009 54.840 0.138 0.000 1.209 180 L CB -0.794 41.323 42.059 0.096 0.000 1.401 180 L HN 0.501 nan 8.230 nan 0.000 0.416 181 R N 0.535 121.137 120.500 0.170 0.000 2.679 181 R HA 0.296 4.634 4.340 -0.004 0.000 0.268 181 R C -0.726 175.725 176.300 0.253 0.000 1.044 181 R CA 0.136 56.319 56.100 0.139 0.000 1.105 181 R CB 0.545 30.863 30.300 0.029 0.000 0.989 181 R HN 0.304 nan 8.270 nan 0.000 0.447 182 T N 2.724 117.409 114.554 0.217 0.000 3.237 182 T HA 0.185 4.533 4.350 -0.004 0.000 0.319 182 T C -1.932 172.921 174.700 0.255 0.000 1.037 182 T CA -0.729 61.551 62.100 0.299 0.000 1.048 182 T CB 1.395 70.404 68.868 0.235 0.000 1.081 182 T HN 0.631 nan 8.240 nan 0.000 0.455 183 D N 2.248 122.845 120.400 0.329 0.000 2.381 183 D HA 0.454 5.091 4.640 -0.004 0.000 0.235 183 D C 0.167 176.608 176.300 0.235 0.000 1.068 183 D CA -0.265 53.879 54.000 0.240 0.000 0.832 183 D CB 1.271 42.203 40.800 0.220 0.000 1.101 183 D HN 0.476 nan 8.370 nan 0.000 0.515 184 S N 1.803 117.601 115.700 0.162 0.000 2.592 184 S HA 0.604 5.072 4.470 -0.004 0.000 0.271 184 S C -2.514 172.095 174.600 0.016 0.000 1.326 184 S CA -1.357 56.892 58.200 0.081 0.000 1.024 184 S CB 0.981 64.249 63.200 0.113 0.000 0.921 184 S HN 0.091 nan 8.310 nan 0.000 0.527 185 P HA 0.353 nan 4.420 nan 0.000 0.276 185 P C -1.025 176.313 177.300 0.064 0.000 1.230 185 P CA -0.452 62.650 63.100 0.003 0.000 0.776 185 P CB 0.293 31.873 31.700 -0.201 0.000 0.888 186 K N 1.984 122.465 120.400 0.135 0.000 2.234 186 K HA 0.661 4.979 4.320 -0.004 0.000 0.277 186 K C -0.266 176.454 176.600 0.198 0.000 1.038 186 K CA -0.365 55.998 56.287 0.128 0.000 0.888 186 K CB 1.041 33.607 32.500 0.110 0.000 1.091 186 K HN 0.458 nan 8.250 nan 0.000 0.467 187 A N 3.267 126.192 122.820 0.176 0.000 2.356 187 A HA 0.728 5.046 4.320 -0.004 0.000 0.323 187 A C -1.115 176.662 177.584 0.321 0.000 1.119 187 A CA -0.567 51.606 52.037 0.227 0.000 0.790 187 A CB 0.783 19.835 19.000 0.087 0.000 1.273 187 A HN 0.912 nan 8.150 nan 0.000 0.452 188 H N -1.391 117.805 119.070 0.211 0.000 2.987 188 H HA 0.575 5.128 4.556 -0.005 0.000 0.316 188 H C -2.295 173.254 175.328 0.367 0.000 1.380 188 H CA -0.827 55.353 56.048 0.220 0.000 1.160 188 H CB 0.445 30.307 29.762 0.166 0.000 1.865 188 H HN 0.499 nan 8.280 nan 0.000 0.521 189 V N 2.134 122.237 119.914 0.316 0.000 2.459 189 V HA 0.462 4.579 4.120 -0.004 0.000 0.295 189 V C 0.585 176.998 176.094 0.531 0.000 1.029 189 V CA -0.088 62.460 62.300 0.414 0.000 0.874 189 V CB 1.422 33.574 31.823 0.549 0.000 0.985 189 V HN 1.034 nan 8.190 nan 0.000 0.438 190 T N 0.485 115.293 114.554 0.424 0.000 2.950 190 T HA 0.565 4.912 4.350 -0.004 0.000 0.288 190 T C -0.733 173.840 174.700 -0.212 0.000 1.035 190 T CA -0.647 61.608 62.100 0.258 0.000 1.028 190 T CB 1.931 71.020 68.868 0.369 0.000 1.109 190 T HN 0.712 nan 8.240 nan 0.000 0.514 191 H N 0.783 119.322 119.070 -0.884 0.000 2.609 191 H HA 0.402 4.956 4.556 -0.005 0.000 0.344 191 H C -1.245 173.462 175.328 -1.035 0.000 1.040 191 H CA -0.540 54.852 56.048 -1.094 0.000 1.216 191 H CB 1.091 29.775 29.762 -1.798 0.000 1.529 191 H HN 0.803 nan 8.280 nan 0.000 0.519 192 H N 2.055 120.941 119.070 -0.307 0.000 2.894 192 H HA 0.121 4.675 4.556 -0.003 0.000 0.367 192 H C 0.018 175.227 175.328 -0.199 0.000 1.144 192 H CA -0.648 55.308 56.048 -0.153 0.000 1.180 192 H CB 2.086 31.748 29.762 -0.166 0.000 1.758 192 H HN 0.629 nan 8.280 nan 0.000 0.541 193 S N 2.773 118.483 115.700 0.017 0.000 2.566 193 S HA 0.180 4.648 4.470 -0.004 0.000 0.280 193 S C 0.191 174.750 174.600 -0.068 0.000 1.343 193 S CA -0.154 58.030 58.200 -0.026 0.000 1.036 193 S CB 0.549 63.751 63.200 0.003 0.000 0.866 193 S HN 0.516 nan 8.310 nan 0.000 0.526 194 R N 1.449 121.900 120.500 -0.082 0.000 2.817 194 R HA 0.485 4.823 4.340 -0.004 0.000 0.268 194 R C -3.063 173.200 176.300 -0.061 0.000 1.027 194 R CA -2.297 53.752 56.100 -0.084 0.000 0.928 194 R CB 0.628 30.857 30.300 -0.119 0.000 1.228 194 R HN 0.424 nan 8.270 nan 0.000 0.469 195 P HA -0.105 nan 4.420 nan 0.000 0.252 195 P C 0.355 177.630 177.300 -0.042 0.000 1.136 195 P CA 0.719 63.794 63.100 -0.041 0.000 0.778 195 P CB 0.303 31.979 31.700 -0.040 0.000 0.722 196 E N 2.728 122.909 120.200 -0.032 0.000 2.396 196 E HA -0.200 4.147 4.350 -0.004 0.000 0.200 196 E C 0.999 177.580 176.600 -0.032 0.000 1.023 196 E CA 1.081 57.464 56.400 -0.030 0.000 0.857 196 E CB -0.243 29.446 29.700 -0.018 0.000 0.775 196 E HN 0.636 nan 8.360 nan 0.000 0.525 197 D N 0.593 120.972 120.400 -0.035 0.000 2.352 197 D HA -0.047 4.590 4.640 -0.004 0.000 0.232 197 D C 0.281 176.545 176.300 -0.060 0.000 1.055 197 D CA 0.350 54.327 54.000 -0.038 0.000 0.891 197 D CB 0.159 40.940 40.800 -0.031 0.000 0.897 197 D HN -0.165 nan 8.370 nan 0.000 0.529 198 K N 0.345 120.698 120.400 -0.078 0.000 2.267 198 K HA 0.559 4.876 4.320 -0.004 0.000 0.246 198 K C -0.211 176.296 176.600 -0.155 0.000 0.954 198 K CA -1.042 55.174 56.287 -0.119 0.000 0.824 198 K CB 2.827 35.258 32.500 -0.116 0.000 1.167 198 K HN 0.032 nan 8.250 nan 0.000 0.431 199 V N -2.073 117.698 119.914 -0.239 0.000 3.040 199 V HA 0.660 4.777 4.120 -0.004 0.000 0.312 199 V C -0.388 175.452 176.094 -0.422 0.000 1.115 199 V CA -0.748 61.342 62.300 -0.350 0.000 0.998 199 V CB 2.009 33.527 31.823 -0.509 0.000 1.042 199 V HN 0.632 nan 8.190 nan 0.000 0.433 200 T N 4.194 118.486 114.554 -0.435 0.000 2.771 200 T HA 0.673 5.020 4.350 -0.004 0.000 0.281 200 T C -0.441 173.978 174.700 -0.468 0.000 0.982 200 T CA -0.233 61.629 62.100 -0.396 0.000 0.978 200 T CB 0.845 69.560 68.868 -0.256 0.000 0.930 200 T HN 0.620 nan 8.240 nan 0.000 0.447 201 L N 3.694 124.595 121.223 -0.537 0.000 2.296 201 L HA 0.615 4.953 4.340 -0.004 0.000 0.286 201 L C 0.260 176.978 176.870 -0.254 0.000 1.023 201 L CA -0.840 53.728 54.840 -0.454 0.000 0.812 201 L CB 1.564 43.219 42.059 -0.672 0.000 1.223 201 L HN 0.408 nan 8.230 nan 0.000 0.421 202 R N 2.641 123.148 120.500 0.012 0.000 2.393 202 R HA 0.436 4.774 4.340 -0.004 0.000 0.315 202 R C -1.268 175.140 176.300 0.181 0.000 0.952 202 R CA -0.390 55.707 56.100 -0.005 0.000 0.842 202 R CB 1.639 31.747 30.300 -0.319 0.000 1.163 202 R HN 0.702 nan 8.270 nan 0.000 0.450 203 c N 6.517 125.293 118.600 0.293 0.000 2.273 203 c HA 0.549 5.116 4.570 -0.004 0.000 0.328 203 c C -0.991 173.118 174.090 0.031 0.000 1.275 203 c CA -0.616 55.824 56.329 0.185 0.000 1.704 203 c CB -0.560 41.965 42.510 0.024 0.000 2.326 203 c HN 0.899 nan 8.230 nan 0.000 0.517 204 W N 4.361 125.667 121.300 0.011 0.000 2.520 204 W HA 0.611 5.266 4.660 -0.008 0.000 0.323 204 W C -0.014 176.581 176.519 0.127 0.000 1.062 204 W CA -0.401 56.990 57.345 0.077 0.000 1.215 204 W CB 1.442 30.827 29.460 -0.124 0.000 1.340 204 W HN 0.901 nan 8.180 nan 0.000 0.516 205 A N 4.785 127.874 122.820 0.448 0.000 2.311 205 A HA 0.852 5.169 4.320 -0.004 0.000 0.306 205 A C -1.366 176.581 177.584 0.604 0.000 1.189 205 A CA -0.570 51.683 52.037 0.359 0.000 0.791 205 A CB 0.540 19.582 19.000 0.071 0.000 1.172 205 A HN 0.694 nan 8.150 nan 0.000 0.481 206 L N 1.325 122.855 121.223 0.512 0.000 2.354 206 L HA 0.714 5.051 4.340 -0.004 0.000 0.264 206 L C 1.096 178.160 176.870 0.323 0.000 1.008 206 L CA -0.409 54.681 54.840 0.416 0.000 0.819 206 L CB 2.098 44.343 42.059 0.310 0.000 1.339 206 L HN 1.208 nan 8.230 nan 0.000 0.420 207 G N 2.015 110.912 108.800 0.161 0.000 2.323 207 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.292 207 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.292 207 G C -0.483 174.513 174.900 0.159 0.000 1.040 207 G CA 0.581 45.738 45.100 0.095 0.000 0.942 207 G HN 0.538 nan 8.290 nan 0.000 0.506 208 F N -1.457 118.579 119.950 0.143 0.000 2.492 208 F HA 0.864 5.390 4.527 -0.003 0.000 0.327 208 F C -0.390 175.607 175.800 0.328 0.000 1.079 208 F CA -2.905 55.148 58.000 0.089 0.000 0.967 208 F CB 1.464 40.349 39.000 -0.191 0.000 1.169 208 F HN 0.158 nan 8.300 nan 0.000 0.472 209 Y N 3.734 124.277 120.300 0.405 0.000 2.441 209 Y HA 0.578 5.124 4.550 -0.006 0.000 0.334 209 Y C -2.940 173.254 175.900 0.489 0.000 1.061 209 Y CA -2.203 56.159 58.100 0.436 0.000 1.032 209 Y CB 2.601 41.244 38.460 0.304 0.000 1.266 209 Y HN 0.537 nan 8.280 nan 0.000 0.441 210 P HA 0.336 nan 4.420 nan 0.000 0.321 210 P C -0.131 177.023 177.300 -0.244 0.000 1.304 210 P CA 0.121 62.704 63.100 -0.861 0.000 0.759 210 P CB 1.030 32.209 31.700 -0.870 0.000 1.385 211 A N -1.154 121.278 122.820 -0.648 0.000 1.933 211 A HA -0.093 4.225 4.320 -0.004 0.000 0.218 211 A C 0.717 178.256 177.584 -0.076 0.000 1.175 211 A CA 1.173 52.792 52.037 -0.697 0.000 0.628 211 A CB -1.565 16.755 19.000 -1.133 0.000 0.814 211 A HN 0.509 nan 8.150 nan 0.000 0.444 212 D N -0.184 120.141 120.400 -0.124 0.000 2.520 212 D HA 0.291 4.929 4.640 -0.004 0.000 0.243 212 D C -0.427 175.887 176.300 0.023 0.000 1.160 212 D CA 1.040 54.997 54.000 -0.072 0.000 0.877 212 D CB 0.665 41.384 40.800 -0.135 0.000 1.150 212 D HN 0.418 nan 8.370 nan 0.000 0.494 213 I N 0.544 121.112 120.570 -0.003 0.000 3.021 213 I HA 0.183 4.350 4.170 -0.004 0.000 0.305 213 I C -1.430 174.663 176.117 -0.040 0.000 1.434 213 I CA -0.289 60.984 61.300 -0.045 0.000 0.969 213 I CB 2.544 40.332 38.000 -0.354 0.000 1.328 213 I HN 0.126 nan 8.210 nan 0.000 0.486 214 T N 5.651 120.206 114.554 0.002 0.000 2.991 214 T HA 0.575 4.923 4.350 -0.004 0.000 0.303 214 T C -1.151 173.619 174.700 0.117 0.000 1.015 214 T CA -0.425 61.697 62.100 0.037 0.000 1.007 214 T CB 1.254 70.122 68.868 0.000 0.000 1.034 214 T HN 0.345 nan 8.240 nan 0.000 0.446 215 L N 3.244 124.502 121.223 0.058 0.000 2.329 215 L HA 0.846 5.184 4.340 -0.004 0.000 0.279 215 L C 0.423 177.338 176.870 0.074 0.000 1.014 215 L CA -0.958 53.912 54.840 0.050 0.000 0.814 215 L CB 1.860 43.913 42.059 -0.011 0.000 1.257 215 L HN 0.721 nan 8.230 nan 0.000 0.424 216 T N -2.676 111.926 114.554 0.081 0.000 2.906 216 T HA 0.567 4.914 4.350 -0.004 0.000 0.295 216 T C -1.343 173.370 174.700 0.023 0.000 1.061 216 T CA -0.698 61.471 62.100 0.116 0.000 1.000 216 T CB 1.467 70.435 68.868 0.167 0.000 1.103 216 T HN 0.425 nan 8.240 nan 0.000 0.486 217 W N 1.184 122.595 121.300 0.186 0.000 2.478 217 W HA 0.534 5.191 4.660 -0.006 0.000 0.318 217 W C 0.215 176.871 176.519 0.229 0.000 1.062 217 W CA -0.544 56.934 57.345 0.222 0.000 1.210 217 W CB 1.710 31.283 29.460 0.188 0.000 1.325 217 W HN 0.596 nan 8.180 nan 0.000 0.496 218 Q N 2.972 123.085 119.800 0.523 0.000 2.312 218 Q HA 0.537 4.874 4.340 -0.004 0.000 0.263 218 Q C -1.364 174.806 176.000 0.284 0.000 0.995 218 Q CA -1.349 54.654 55.803 0.333 0.000 0.853 218 Q CB 2.660 31.549 28.738 0.251 0.000 1.300 218 Q HN 0.324 nan 8.270 nan 0.000 0.448 219 L N 4.290 125.583 121.223 0.117 0.000 2.333 219 L HA 0.298 4.635 4.340 -0.004 0.000 0.280 219 L C -0.336 176.516 176.870 -0.030 0.000 1.004 219 L CA -0.169 54.613 54.840 -0.097 0.000 0.820 219 L CB 1.299 43.202 42.059 -0.261 0.000 1.247 219 L HN 0.789 nan 8.230 nan 0.000 0.416 220 N N 4.082 122.766 118.700 -0.026 0.000 2.691 220 N HA -0.263 4.475 4.740 -0.004 0.000 0.277 220 N C 0.736 176.258 175.510 0.020 0.000 1.029 220 N CA 1.261 54.316 53.050 0.007 0.000 0.798 220 N CB -1.268 37.225 38.487 0.010 0.000 0.922 220 N HN 1.480 nan 8.380 nan 0.000 0.562 221 G N -0.837 107.986 108.800 0.038 0.000 2.284 221 G HA2 -0.349 3.608 3.960 -0.004 0.000 0.261 221 G HA3 -0.349 3.608 3.960 -0.004 0.000 0.261 221 G C -0.149 174.760 174.900 0.014 0.000 0.997 221 G CA 0.772 45.887 45.100 0.024 0.000 0.621 221 G HN 0.700 nan 8.290 nan 0.000 0.534 222 E N 1.171 121.389 120.200 0.029 0.000 2.231 222 E HA 0.367 4.714 4.350 -0.004 0.000 0.277 222 E C -0.047 176.591 176.600 0.064 0.000 0.999 222 E CA -0.378 56.042 56.400 0.032 0.000 0.827 222 E CB 0.734 30.452 29.700 0.030 0.000 1.101 222 E HN 0.549 nan 8.360 nan 0.000 0.393 223 E N 3.078 123.310 120.200 0.053 0.000 2.152 223 E HA 0.162 4.510 4.350 -0.004 0.000 0.285 223 E C -0.420 176.243 176.600 0.105 0.000 1.043 223 E CA -0.262 56.188 56.400 0.084 0.000 0.839 223 E CB 0.608 30.333 29.700 0.041 0.000 1.069 223 E HN 0.213 nan 8.360 nan 0.000 0.399 224 L N 5.123 126.446 121.223 0.166 0.000 2.375 224 L HA 0.155 4.492 4.340 -0.004 0.000 0.276 224 L C 1.074 178.027 176.870 0.137 0.000 1.162 224 L CA -0.262 54.671 54.840 0.154 0.000 0.991 224 L CB -0.163 42.022 42.059 0.209 0.000 1.315 224 L HN 0.597 nan 8.230 nan 0.000 0.431 225 I N -0.450 120.173 120.570 0.089 0.000 2.494 225 I HA -0.012 4.156 4.170 -0.004 0.000 0.250 225 I C 1.410 177.559 176.117 0.053 0.000 1.112 225 I CA 0.561 61.903 61.300 0.069 0.000 1.438 225 I CB -0.275 37.749 38.000 0.040 0.000 1.111 225 I HN 0.647 nan 8.210 nan 0.000 0.431 226 Q N 2.375 122.201 119.800 0.044 0.000 2.271 226 Q HA -0.025 4.313 4.340 -0.004 0.000 0.273 226 Q C -0.003 176.019 176.000 0.036 0.000 1.051 226 Q CA 0.684 56.506 55.803 0.032 0.000 0.901 226 Q CB 0.965 29.717 28.738 0.025 0.000 1.174 226 Q HN 0.333 nan 8.270 nan 0.000 0.385 227 D N 0.875 121.289 120.400 0.024 0.000 2.277 227 D HA -0.175 4.462 4.640 -0.004 0.000 0.167 227 D C -0.045 176.260 176.300 0.008 0.000 0.974 227 D CA 0.513 54.518 54.000 0.008 0.000 1.013 227 D CB -0.398 40.404 40.800 0.003 0.000 1.086 227 D HN 0.507 nan 8.370 nan 0.000 0.498 228 M N 1.641 121.270 119.600 0.047 0.000 2.239 228 M HA 0.038 4.516 4.480 -0.004 0.000 0.348 228 M C 0.309 176.649 176.300 0.068 0.000 1.239 228 M CA 1.056 56.404 55.300 0.080 0.000 1.114 228 M CB 0.832 33.521 32.600 0.148 0.000 1.641 228 M HN -0.005 nan 8.290 nan 0.000 0.453 229 E N 4.034 124.295 120.200 0.102 0.000 2.179 229 E HA 0.551 4.898 4.350 -0.004 0.000 0.275 229 E C -1.787 174.867 176.600 0.091 0.000 0.945 229 E CA -0.551 55.916 56.400 0.113 0.000 0.792 229 E CB 1.221 31.037 29.700 0.194 0.000 1.125 229 E HN 0.635 nan 8.360 nan 0.000 0.397 230 L N 4.484 125.646 121.223 -0.101 0.000 2.381 230 L HA 0.505 4.843 4.340 -0.004 0.000 0.268 230 L C -0.563 175.987 176.870 -0.533 0.000 0.997 230 L CA -1.186 53.490 54.840 -0.273 0.000 0.818 230 L CB 2.021 43.995 42.059 -0.141 0.000 1.310 230 L HN 0.479 nan 8.230 nan 0.000 0.416 231 V N -0.897 118.503 119.914 -0.857 0.000 2.834 231 V HA 0.462 4.580 4.120 -0.004 0.000 0.313 231 V C -0.017 175.861 176.094 -0.360 0.000 1.060 231 V CA -0.899 60.996 62.300 -0.675 0.000 0.989 231 V CB 1.598 32.863 31.823 -0.929 0.000 1.041 231 V HN 0.857 nan 8.190 nan 0.000 0.459 232 E N 1.619 121.688 120.200 -0.219 0.000 2.392 232 E HA 0.106 4.453 4.350 -0.004 0.000 0.264 232 E C -0.147 176.412 176.600 -0.070 0.000 1.024 232 E CA -0.372 55.960 56.400 -0.113 0.000 0.903 232 E CB 0.723 30.381 29.700 -0.070 0.000 0.963 232 E HN 0.847 nan 8.360 nan 0.000 0.432 233 T N 4.969 119.522 114.554 -0.003 0.000 2.946 233 T HA 0.094 4.442 4.350 -0.004 0.000 0.311 233 T C 0.058 174.839 174.700 0.135 0.000 1.063 233 T CA 0.200 62.359 62.100 0.098 0.000 1.139 233 T CB 0.154 69.087 68.868 0.108 0.000 0.994 233 T HN 0.509 nan 8.240 nan 0.000 0.547 234 R N 2.115 122.741 120.500 0.211 0.000 2.698 234 R HA 0.548 4.885 4.340 -0.004 0.000 0.275 234 R C -3.414 172.991 176.300 0.176 0.000 1.001 234 R CA -2.405 53.806 56.100 0.184 0.000 0.896 234 R CB 1.448 31.808 30.300 0.099 0.000 1.218 234 R HN 0.279 nan 8.270 nan 0.000 0.462 235 P HA 0.124 nan 4.420 nan 0.000 0.280 235 P C 0.037 177.211 177.300 -0.210 0.000 1.244 235 P CA -0.291 62.598 63.100 -0.353 0.000 0.784 235 P CB 1.679 33.177 31.700 -0.336 0.000 0.913 236 A N 2.973 125.637 122.820 -0.260 0.000 2.119 236 A HA 0.266 4.584 4.320 -0.004 0.000 0.217 236 A C 1.675 179.187 177.584 -0.119 0.000 1.153 236 A CA 1.344 53.303 52.037 -0.131 0.000 0.692 236 A CB -1.319 17.613 19.000 -0.114 0.000 0.799 236 A HN 0.712 nan 8.150 nan 0.000 0.458 237 G N -0.053 108.644 108.800 -0.171 0.000 2.194 237 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.236 237 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.236 237 G C 0.346 175.173 174.900 -0.122 0.000 0.987 237 G CA 0.767 45.791 45.100 -0.127 0.000 0.635 237 G HN 0.855 nan 8.290 nan 0.000 0.520 238 D N -0.239 120.078 120.400 -0.139 0.000 2.462 238 D HA 0.449 5.087 4.640 -0.004 0.000 0.221 238 D C 1.645 177.871 176.300 -0.123 0.000 1.173 238 D CA 0.591 54.526 54.000 -0.109 0.000 0.831 238 D CB -0.236 40.516 40.800 -0.080 0.000 1.001 238 D HN 1.557 nan 8.370 nan 0.000 0.499 239 G N 0.202 108.895 108.800 -0.179 0.000 2.254 239 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.225 239 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.225 239 G C 0.538 175.336 174.900 -0.169 0.000 1.003 239 G CA 0.298 45.306 45.100 -0.154 0.000 0.622 239 G HN 0.809 nan 8.290 nan 0.000 0.507 240 T N -1.138 113.282 114.554 -0.224 0.000 2.923 240 T HA 0.797 5.144 4.350 -0.004 0.000 0.281 240 T C -0.176 174.191 174.700 -0.556 0.000 0.995 240 T CA -0.691 61.298 62.100 -0.185 0.000 0.985 240 T CB 2.104 70.941 68.868 -0.051 0.000 1.114 240 T HN 0.410 nan 8.240 nan 0.000 0.548 241 F N -0.239 119.451 119.950 -0.433 0.000 2.598 241 F HA 0.615 5.139 4.527 -0.004 0.000 0.327 241 F C 0.408 175.692 175.800 -0.860 0.000 1.057 241 F CA -0.982 56.638 58.000 -0.634 0.000 0.957 241 F CB 2.323 40.881 39.000 -0.736 0.000 1.278 241 F HN 0.570 nan 8.300 nan 0.000 0.484 242 Q N 1.046 120.761 119.800 -0.141 0.000 2.423 242 Q HA 0.635 4.972 4.340 -0.004 0.000 0.278 242 Q C -1.365 174.880 176.000 0.410 0.000 1.097 242 Q CA -1.260 54.676 55.803 0.223 0.000 0.809 242 Q CB 3.682 32.594 28.738 0.290 0.000 1.391 242 Q HN 0.505 nan 8.270 nan 0.000 0.428 243 K N 1.414 122.135 120.400 0.535 0.000 2.556 243 K HA 0.548 4.865 4.320 -0.004 0.000 0.274 243 K C -1.926 174.783 176.600 0.181 0.000 0.966 243 K CA -0.653 55.783 56.287 0.248 0.000 0.865 243 K CB 2.028 34.670 32.500 0.236 0.000 1.444 243 K HN 0.753 nan 8.250 nan 0.000 0.433 244 W N 0.586 121.824 121.300 -0.104 0.000 3.083 244 W HA 0.813 5.468 4.660 -0.008 0.000 0.333 244 W C -1.980 174.441 176.519 -0.163 0.000 1.217 244 W CA -1.073 56.092 57.345 -0.299 0.000 1.170 244 W CB 1.258 30.171 29.460 -0.912 0.000 1.437 244 W HN 0.684 nan 8.180 nan 0.000 0.557 245 A N 2.015 125.072 122.820 0.396 0.000 2.422 245 A HA 0.759 5.076 4.320 -0.004 0.000 0.302 245 A C -0.775 177.175 177.584 0.609 0.000 1.041 245 A CA -0.428 51.873 52.037 0.440 0.000 0.708 245 A CB 1.686 20.878 19.000 0.321 0.000 1.257 245 A HN 0.932 nan 8.150 nan 0.000 0.414 246 S N 0.106 116.077 115.700 0.451 0.000 2.632 246 S HA 0.889 5.357 4.470 -0.004 0.000 0.289 246 S C -1.117 173.377 174.600 -0.176 0.000 1.115 246 S CA -0.791 57.456 58.200 0.077 0.000 0.889 246 S CB 1.764 64.910 63.200 -0.090 0.000 1.116 246 S HN 1.550 nan 8.310 nan 0.000 0.486 247 V N 1.143 120.743 119.914 -0.524 0.000 2.851 247 V HA 0.504 4.621 4.120 -0.004 0.000 0.307 247 V C -1.225 174.544 176.094 -0.541 0.000 1.129 247 V CA -0.617 61.343 62.300 -0.567 0.000 0.932 247 V CB 2.279 33.525 31.823 -0.962 0.000 1.024 247 V HN 0.936 nan 8.190 nan 0.000 0.426 248 V N 6.378 126.065 119.914 -0.379 0.000 2.383 248 V HA 0.628 4.745 4.120 -0.004 0.000 0.275 248 V C -0.003 175.855 176.094 -0.393 0.000 1.036 248 V CA -0.182 61.909 62.300 -0.348 0.000 0.889 248 V CB 1.447 33.140 31.823 -0.217 0.000 0.985 248 V HN 0.778 nan 8.190 nan 0.000 0.459 249 V N 3.775 123.413 119.914 -0.461 0.000 3.074 249 V HA 0.795 4.913 4.120 -0.004 0.000 0.314 249 V C -2.916 173.019 176.094 -0.266 0.000 1.117 249 V CA -2.987 59.038 62.300 -0.457 0.000 1.014 249 V CB 2.305 33.606 31.823 -0.871 0.000 1.057 249 V HN 0.625 nan 8.190 nan 0.000 0.438 250 P HA 0.268 nan 4.420 nan 0.000 0.271 250 P C -0.476 176.769 177.300 -0.092 0.000 1.216 250 P CA -0.258 62.780 63.100 -0.103 0.000 0.776 250 P CB 0.389 32.046 31.700 -0.071 0.000 0.881 251 L N 3.118 124.299 121.223 -0.070 0.000 2.584 251 L HA 0.277 4.614 4.340 -0.004 0.000 0.272 251 L C 1.296 178.172 176.870 0.009 0.000 1.195 251 L CA 1.875 56.696 54.840 -0.031 0.000 0.920 251 L CB -1.221 40.828 42.059 -0.017 0.000 1.173 251 L HN 0.784 nan 8.230 nan 0.000 0.489 252 G N 3.368 112.202 108.800 0.057 0.000 2.179 252 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.220 252 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.220 252 G C 0.698 175.678 174.900 0.134 0.000 0.990 252 G CA 0.200 45.359 45.100 0.098 0.000 0.646 252 G HN 0.557 nan 8.290 nan 0.000 0.517 253 K N 0.297 120.759 120.400 0.103 0.000 2.514 253 K HA 0.317 4.634 4.320 -0.004 0.000 0.207 253 K C 1.311 178.161 176.600 0.418 0.000 1.035 253 K CA 0.108 56.492 56.287 0.162 0.000 1.113 253 K CB 0.783 33.202 32.500 -0.136 0.000 0.846 253 K HN 0.381 nan 8.250 nan 0.000 0.491 254 E N 0.920 121.315 120.200 0.325 0.000 2.160 254 E HA -0.141 4.207 4.350 -0.004 0.000 0.195 254 E C 1.317 178.210 176.600 0.488 0.000 0.991 254 E CA 1.087 57.685 56.400 0.329 0.000 0.810 254 E CB 0.156 30.065 29.700 0.349 0.000 0.742 254 E HN 0.148 nan 8.360 nan 0.000 0.466 255 Q N -0.785 119.297 119.800 0.470 0.000 2.365 255 Q HA 0.004 4.341 4.340 -0.004 0.000 0.203 255 Q C 0.531 176.680 176.000 0.248 0.000 0.929 255 Q CA 0.428 56.428 55.803 0.327 0.000 0.948 255 Q CB 0.257 29.107 28.738 0.187 0.000 1.043 255 Q HN 0.481 nan 8.270 nan 0.000 0.505 256 Y N -1.354 119.094 120.300 0.246 0.000 2.482 256 Y HA 0.074 4.621 4.550 -0.005 0.000 0.270 256 Y C -0.072 175.802 175.900 -0.043 0.000 1.152 256 Y CA -0.035 58.104 58.100 0.066 0.000 1.292 256 Y CB 0.543 38.986 38.460 -0.028 0.000 1.070 256 Y HN -0.021 nan 8.280 nan 0.000 0.528 257 Y N -0.381 120.119 120.300 0.333 0.000 2.393 257 Y HA 0.490 5.038 4.550 -0.004 0.000 0.341 257 Y C 0.334 176.527 175.900 0.489 0.000 0.988 257 Y CA -1.594 56.742 58.100 0.392 0.000 1.078 257 Y CB 1.683 40.328 38.460 0.307 0.000 1.203 257 Y HN -0.195 nan 8.280 nan 0.000 0.453 258 T N -0.788 114.106 114.554 0.566 0.000 2.876 258 T HA 0.521 4.869 4.350 -0.004 0.000 0.289 258 T C -0.906 173.722 174.700 -0.120 0.000 1.014 258 T CA -0.801 61.439 62.100 0.233 0.000 0.986 258 T CB 1.255 70.160 68.868 0.063 0.000 1.021 258 T HN 0.797 nan 8.240 nan 0.000 0.458 259 c N 3.839 122.015 118.600 -0.707 0.000 2.358 259 c HA 0.645 5.212 4.570 -0.004 0.000 0.342 259 c C -0.490 173.158 174.090 -0.737 0.000 1.234 259 c CA -0.328 55.364 56.329 -1.061 0.000 1.969 259 c CB -0.505 41.159 42.510 -1.411 0.000 2.346 259 c HN 1.009 nan 8.230 nan 0.000 0.525 260 H N 3.975 122.825 119.070 -0.367 0.000 2.609 260 H HA 0.487 5.040 4.556 -0.005 0.000 0.344 260 H C -0.978 174.160 175.328 -0.317 0.000 1.040 260 H CA -0.322 55.541 56.048 -0.308 0.000 1.216 260 H CB 1.855 31.510 29.762 -0.178 0.000 1.529 260 H HN 0.498 nan 8.280 nan 0.000 0.519 261 V N 5.007 124.718 119.914 -0.339 0.000 2.409 261 V HA 0.225 4.343 4.120 -0.004 0.000 0.291 261 V C -0.865 175.023 176.094 -0.343 0.000 1.020 261 V CA -0.744 61.412 62.300 -0.240 0.000 0.848 261 V CB 0.722 32.440 31.823 -0.175 0.000 0.990 261 V HN 0.597 nan 8.190 nan 0.000 0.430 262 Y N 3.590 123.871 120.300 -0.033 0.000 2.335 262 Y HA 0.754 5.301 4.550 -0.005 0.000 0.338 262 Y C -0.021 175.890 175.900 0.018 0.000 0.977 262 Y CA -0.527 57.568 58.100 -0.009 0.000 1.114 262 Y CB 1.712 40.157 38.460 -0.025 0.000 1.182 262 Y HN 0.803 nan 8.280 nan 0.000 0.463 263 H N 1.445 120.537 119.070 0.037 0.000 3.129 263 H HA 0.115 4.668 4.556 -0.005 0.000 0.342 263 H C 0.254 175.591 175.328 0.015 0.000 1.092 263 H CA -0.814 55.225 56.048 -0.016 0.000 1.310 263 H CB 1.503 31.216 29.762 -0.083 0.000 1.932 263 H HN 0.725 nan 8.280 nan 0.000 0.507 264 Q N 2.468 122.017 119.800 -0.417 0.000 2.376 264 Q HA -0.091 4.247 4.340 -0.004 0.000 0.211 264 Q C 1.031 177.012 176.000 -0.032 0.000 0.986 264 Q CA 1.693 57.374 55.803 -0.203 0.000 0.886 264 Q CB 0.005 28.604 28.738 -0.231 0.000 0.927 264 Q HN 0.703 nan 8.270 nan 0.000 0.457 265 G N 0.814 109.708 108.800 0.157 0.000 2.985 265 G HA2 0.191 4.149 3.960 -0.004 0.000 0.209 265 G HA3 0.191 4.149 3.960 -0.004 0.000 0.209 265 G C 0.228 175.243 174.900 0.191 0.000 1.165 265 G CA -0.359 44.903 45.100 0.269 0.000 0.776 265 G HN 0.173 nan 8.290 nan 0.000 0.541 266 L N 1.626 122.946 121.223 0.162 0.000 2.264 266 L HA 0.287 4.625 4.340 -0.004 0.000 0.289 266 L C -0.830 176.074 176.870 0.057 0.000 1.044 266 L CA -1.861 53.034 54.840 0.091 0.000 0.807 266 L CB 2.033 44.131 42.059 0.065 0.000 1.192 266 L HN -0.063 nan 8.230 nan 0.000 0.425 267 P HA -0.192 nan 4.420 nan 0.000 0.214 267 P C 0.101 177.415 177.300 0.024 0.000 1.163 267 P CA 1.244 64.363 63.100 0.032 0.000 0.889 267 P CB 0.351 32.066 31.700 0.026 0.000 0.790 268 E N -0.116 120.092 120.200 0.013 0.000 2.248 268 E HA 0.345 4.692 4.350 -0.004 0.000 0.267 268 E C -2.563 174.018 176.600 -0.032 0.000 0.877 268 E CA -2.993 53.407 56.400 0.000 0.000 0.759 268 E CB 1.835 31.533 29.700 -0.003 0.000 1.182 268 E HN -0.118 nan 8.360 nan 0.000 0.418 269 P HA -0.076 nan 4.420 nan 0.000 0.266 269 P C -0.393 176.793 177.300 -0.190 0.000 1.186 269 P CA 0.364 63.337 63.100 -0.211 0.000 0.767 269 P CB 0.448 31.884 31.700 -0.442 0.000 0.820 270 L N 2.047 123.138 121.223 -0.220 0.000 2.371 270 L HA 0.257 4.594 4.340 -0.004 0.000 0.272 270 L C 0.862 177.578 176.870 -0.257 0.000 1.124 270 L CA 0.289 55.021 54.840 -0.180 0.000 0.816 270 L CB 0.782 42.755 42.059 -0.143 0.000 1.129 270 L HN 0.356 nan 8.230 nan 0.000 0.448 271 T N 4.307 118.721 114.554 -0.233 0.000 2.824 271 T HA 0.745 5.092 4.350 -0.004 0.000 0.282 271 T C -0.659 173.892 174.700 -0.248 0.000 0.993 271 T CA -0.354 61.533 62.100 -0.354 0.000 0.967 271 T CB 1.338 70.065 68.868 -0.234 0.000 0.960 271 T HN 0.229 nan 8.240 nan 0.000 0.441 272 L N 2.444 123.496 121.223 -0.284 0.000 2.518 272 L HA 0.701 5.039 4.340 -0.004 0.000 0.257 272 L C -0.294 176.540 176.870 -0.060 0.000 0.980 272 L CA -0.986 53.777 54.840 -0.129 0.000 0.837 272 L CB 2.222 44.233 42.059 -0.080 0.000 1.410 272 L HN 0.386 nan 8.230 nan 0.000 0.410 273 R N -0.174 120.364 120.500 0.063 0.000 2.837 273 R HA 0.364 4.702 4.340 -0.004 0.000 0.271 273 R C -1.455 175.025 176.300 0.301 0.000 0.993 273 R CA -0.735 55.492 56.100 0.210 0.000 0.931 273 R CB 2.160 32.560 30.300 0.167 0.000 1.206 273 R HN 0.775 nan 8.270 nan 0.000 0.474 274 W N 3.949 125.392 121.300 0.239 0.000 2.347 274 W HA -0.031 4.626 4.660 -0.004 0.000 0.333 274 W C -1.042 175.563 176.519 0.143 0.000 1.383 274 W CA 0.410 57.878 57.345 0.205 0.000 1.283 274 W CB 0.684 30.277 29.460 0.221 0.000 1.253 274 W HN 0.415 nan 8.180 nan 0.000 0.563 275 E N 7.318 127.041 120.200 -0.795 0.000 2.145 275 E HA 0.259 4.606 4.350 -0.004 0.000 0.262 275 E C -2.342 173.436 176.600 -1.371 0.000 0.883 275 E CA -2.246 53.644 56.400 -0.850 0.000 0.748 275 E CB 1.027 30.492 29.700 -0.391 0.000 1.140 275 E HN 0.245 nan 8.360 nan 0.000 0.417 276 P HA 0.111 nan 4.420 nan 0.000 0.265 276 P C -2.351 174.742 177.300 -0.344 0.000 1.222 276 P CA -1.018 61.748 63.100 -0.558 0.000 0.767 276 P CB -0.361 31.214 31.700 -0.209 0.000 0.801 277 P HA -0.008 nan 4.420 nan 0.000 0.255 277 P C -1.831 175.401 177.300 -0.112 0.000 1.173 277 P CA -0.397 62.608 63.100 -0.157 0.000 0.780 277 P CB -0.766 30.883 31.700 -0.085 0.000 0.758 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 278 P CB 0.000 31.658 31.700 -0.071 0.000 0.726