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 1rk0_1_A 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 TLRW 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.716 174.900 -0.307 0.000 0.946 1 G CA 0.000 44.997 45.100 -0.171 0.000 0.502 2 P HA 0.361 nan 4.420 nan 0.000 0.274 2 P C -1.176 175.853 177.300 -0.451 0.000 1.231 2 P CA 0.193 63.148 63.100 -0.242 0.000 0.790 2 P CB 1.075 32.706 31.700 -0.115 0.000 0.951 3 H N -0.603 118.481 119.070 0.025 0.000 2.928 3 H HA 0.500 5.056 4.556 -0.001 0.000 0.371 3 H C -0.097 175.270 175.328 0.066 0.000 1.186 3 H CA -0.418 55.656 56.048 0.043 0.000 1.134 3 H CB 2.321 32.102 29.762 0.032 0.000 1.824 3 H HN 0.531 nan 8.280 nan 0.000 0.554 4 S N 1.193 117.035 115.700 0.237 0.000 2.588 4 S HA 0.571 5.041 4.470 -0.001 0.000 0.275 4 S C -1.452 173.282 174.600 0.224 0.000 1.130 4 S CA -0.900 57.425 58.200 0.210 0.000 0.855 4 S CB 2.387 65.725 63.200 0.230 0.000 1.116 4 S HN 0.343 nan 8.310 nan 0.000 0.472 5 L N 1.350 122.707 121.223 0.225 0.000 2.372 5 L HA 0.705 5.045 4.340 -0.001 0.000 0.274 5 L C -0.856 176.152 176.870 0.231 0.000 0.988 5 L CA -0.316 54.661 54.840 0.228 0.000 0.833 5 L CB 1.338 43.562 42.059 0.274 0.000 1.236 5 L HN 0.895 nan 8.230 nan 0.000 0.410 6 R N 4.226 124.839 120.500 0.189 0.000 2.686 6 R HA 0.596 4.935 4.340 -0.001 0.000 0.286 6 R C -1.752 174.527 176.300 -0.034 0.000 0.969 6 R CA -0.719 55.477 56.100 0.159 0.000 0.898 6 R CB 2.217 32.629 30.300 0.187 0.000 1.183 6 R HN 0.476 nan 8.270 nan 0.000 0.456 7 Y N 1.558 121.975 120.300 0.195 0.000 2.338 7 Y HA 0.393 4.943 4.550 -0.001 0.000 0.333 7 Y C -0.750 175.138 175.900 -0.021 0.000 0.968 7 Y CA -0.746 57.468 58.100 0.190 0.000 1.123 7 Y CB 1.257 39.822 38.460 0.175 0.000 1.165 7 Y HN 0.407 nan 8.280 nan 0.000 0.452 8 F N 3.070 123.179 119.950 0.265 0.000 2.404 8 F HA 0.585 5.111 4.527 -0.001 0.000 0.354 8 F C -0.243 175.585 175.800 0.047 0.000 1.122 8 F CA -1.015 57.070 58.000 0.141 0.000 1.080 8 F CB 1.045 40.124 39.000 0.132 0.000 1.131 8 F HN 0.065 nan 8.300 nan 0.000 0.471 9 V N 2.863 122.826 119.914 0.082 0.000 2.495 9 V HA 0.629 4.748 4.120 -0.001 0.000 0.298 9 V C -0.314 175.679 176.094 -0.170 0.000 1.031 9 V CA -0.547 61.670 62.300 -0.139 0.000 0.871 9 V CB 2.071 33.778 31.823 -0.194 0.000 0.988 9 V HN 0.793 nan 8.190 nan 0.000 0.432 10 T N 3.293 117.648 114.554 -0.331 0.000 2.916 10 T HA 0.790 5.139 4.350 -0.001 0.000 0.298 10 T C -0.542 173.998 174.700 -0.268 0.000 1.031 10 T CA -0.491 61.495 62.100 -0.189 0.000 0.993 10 T CB 1.867 70.684 68.868 -0.085 0.000 1.045 10 T HN 0.955 nan 8.240 nan 0.000 0.454 11 A N 2.334 125.138 122.820 -0.026 0.000 2.375 11 A HA 0.755 5.074 4.320 -0.001 0.000 0.295 11 A C -0.997 176.679 177.584 0.154 0.000 1.066 11 A CA -0.655 51.453 52.037 0.119 0.000 0.722 11 A CB 1.054 20.253 19.000 0.332 0.000 1.206 11 A HN 0.680 nan 8.150 nan 0.000 0.435 12 V N 2.792 122.779 119.914 0.121 0.000 2.443 12 V HA 0.531 4.650 4.120 -0.001 0.000 0.293 12 V C 0.579 176.737 176.094 0.106 0.000 1.021 12 V CA -0.384 61.978 62.300 0.105 0.000 0.848 12 V CB 1.486 33.341 31.823 0.054 0.000 0.998 12 V HN 1.080 nan 8.190 nan 0.000 0.424 13 S N 4.940 120.713 115.700 0.122 0.000 2.617 13 S HA 0.697 5.167 4.470 -0.001 0.000 0.269 13 S C 0.035 174.672 174.600 0.060 0.000 1.292 13 S CA -0.769 57.495 58.200 0.106 0.000 1.010 13 S CB 0.868 64.153 63.200 0.141 0.000 0.944 13 S HN 0.914 nan 8.310 nan 0.000 0.536 14 R N -0.141 120.390 120.500 0.051 0.000 3.033 14 R HA 0.327 4.666 4.340 -0.001 0.000 0.236 14 R C -3.257 173.060 176.300 0.028 0.000 1.774 14 R CA -1.412 54.704 56.100 0.027 0.000 1.401 14 R CB 0.174 30.487 30.300 0.021 0.000 1.539 14 R HN 0.448 nan 8.270 nan 0.000 0.618 15 P HA -0.051 nan 4.420 nan 0.000 0.262 15 P C 0.794 178.105 177.300 0.020 0.000 1.182 15 P CA 1.779 64.897 63.100 0.031 0.000 0.761 15 P CB 1.024 32.746 31.700 0.036 0.000 0.795 16 G N 2.633 111.444 108.800 0.019 0.000 2.225 16 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.254 16 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.254 16 G C 0.508 175.415 174.900 0.012 0.000 0.988 16 G CA 0.230 45.339 45.100 0.014 0.000 0.625 16 G HN 0.510 nan 8.290 nan 0.000 0.527 17 L N 0.410 121.641 121.223 0.014 0.000 2.906 17 L HA 0.578 4.918 4.340 -0.001 0.000 0.255 17 L C 1.380 178.260 176.870 0.017 0.000 1.166 17 L CA 0.367 55.214 54.840 0.012 0.000 0.977 17 L CB 0.345 42.410 42.059 0.009 0.000 1.313 17 L HN 1.136 nan 8.230 nan 0.000 0.549 18 G N 0.525 109.337 108.800 0.021 0.000 2.384 18 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.204 18 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.204 18 G C -0.847 174.074 174.900 0.035 0.000 1.237 18 G CA -0.837 44.278 45.100 0.025 0.000 1.060 18 G HN 0.133 nan 8.290 nan 0.000 0.514 19 E N 1.289 121.514 120.200 0.041 0.000 2.373 19 E HA 0.423 4.772 4.350 -0.001 0.000 0.263 19 E C -2.251 174.391 176.600 0.070 0.000 1.073 19 E CA -1.312 55.120 56.400 0.054 0.000 0.894 19 E CB 0.609 30.342 29.700 0.055 0.000 1.008 19 E HN 0.255 nan 8.360 nan 0.000 0.420 20 P HA -0.040 nan 4.420 nan 0.000 0.266 20 P C -0.676 176.701 177.300 0.129 0.000 1.195 20 P CA 0.230 63.398 63.100 0.113 0.000 0.768 20 P CB 0.458 32.247 31.700 0.148 0.000 0.838 21 R N 2.844 123.410 120.500 0.110 0.000 2.438 21 R HA 0.264 4.604 4.340 -0.001 0.000 0.287 21 R C -1.154 175.239 176.300 0.155 0.000 1.077 21 R CA -0.241 55.923 56.100 0.106 0.000 1.034 21 R CB 0.100 30.431 30.300 0.051 0.000 0.993 21 R HN 0.478 nan 8.270 nan 0.000 0.459 22 Y N 4.995 125.326 120.300 0.052 0.000 2.391 22 Y HA 0.439 4.988 4.550 -0.001 0.000 0.341 22 Y C -1.139 174.810 175.900 0.083 0.000 0.965 22 Y CA -0.821 57.302 58.100 0.039 0.000 1.067 22 Y CB 1.551 40.043 38.460 0.053 0.000 1.199 22 Y HN 0.510 nan 8.280 nan 0.000 0.450 23 M N 5.093 124.312 119.600 -0.635 0.000 2.446 23 M HA 0.400 4.879 4.480 -0.001 0.000 0.294 23 M C -1.530 174.488 176.300 -0.471 0.000 1.158 23 M CA -0.620 54.471 55.300 -0.348 0.000 0.899 23 M CB 2.747 35.240 32.600 -0.179 0.000 1.687 23 M HN 0.623 nan 8.290 nan 0.000 0.455 24 E N 2.043 122.158 120.200 -0.141 0.000 2.244 24 E HA 0.577 4.927 4.350 -0.001 0.000 0.260 24 E C -1.661 174.942 176.600 0.004 0.000 0.884 24 E CA -0.543 55.834 56.400 -0.039 0.000 0.777 24 E CB 2.819 32.580 29.700 0.102 0.000 1.197 24 E HN 0.371 nan 8.360 nan 0.000 0.416 25 V N 2.232 122.208 119.914 0.103 0.000 2.487 25 V HA 0.631 4.750 4.120 -0.001 0.000 0.298 25 V C 0.279 176.477 176.094 0.173 0.000 1.028 25 V CA -0.740 61.583 62.300 0.039 0.000 0.860 25 V CB 1.906 33.754 31.823 0.042 0.000 0.991 25 V HN 0.717 nan 8.190 nan 0.000 0.427 26 G N 2.994 111.721 108.800 -0.121 0.000 2.416 26 G HA2 0.705 4.664 3.960 -0.001 0.000 0.329 26 G HA3 0.705 4.664 3.960 -0.001 0.000 0.329 26 G C -1.804 172.989 174.900 -0.179 0.000 1.173 26 G CA -0.355 44.609 45.100 -0.226 0.000 0.929 26 G HN 0.463 nan 8.290 nan 0.000 0.475 27 Y N 0.032 120.533 120.300 0.335 0.000 2.512 27 Y HA 0.497 5.046 4.550 -0.001 0.000 0.348 27 Y C -0.236 175.923 175.900 0.431 0.000 0.990 27 Y CA -0.869 57.545 58.100 0.523 0.000 1.033 27 Y CB 2.926 41.613 38.460 0.377 0.000 1.259 27 Y HN 0.349 nan 8.280 nan 0.000 0.461 28 V N 4.065 124.252 119.914 0.456 0.000 2.304 28 V HA 0.324 4.443 4.120 -0.001 0.000 0.278 28 V C -0.404 175.883 176.094 0.323 0.000 1.018 28 V CA -0.553 61.856 62.300 0.181 0.000 0.814 28 V CB 0.414 32.175 31.823 -0.104 0.000 1.021 28 V HN 0.988 nan 8.190 nan 0.000 0.440 29 D N 3.180 123.765 120.400 0.308 0.000 4.370 29 D HA -0.202 4.437 4.640 -0.001 0.000 0.135 29 D C 0.530 177.006 176.300 0.294 0.000 0.780 29 D CA 1.621 55.791 54.000 0.282 0.000 1.097 29 D CB -0.439 40.550 40.800 0.315 0.000 0.577 29 D HN 0.642 nan 8.370 nan 0.000 0.570 30 D N 0.558 121.160 120.400 0.337 0.000 2.463 30 D HA 0.171 4.810 4.640 -0.001 0.000 0.224 30 D C -0.353 176.372 176.300 0.708 0.000 1.174 30 D CA 0.401 54.625 54.000 0.374 0.000 0.829 30 D CB 0.441 41.306 40.800 0.107 0.000 0.993 30 D HN 0.024 nan 8.370 nan 0.000 0.497 31 T N 0.962 115.942 114.554 0.711 0.000 2.809 31 T HA 0.130 4.479 4.350 -0.001 0.000 0.296 31 T C 0.047 175.075 174.700 0.548 0.000 1.015 31 T CA -0.551 61.927 62.100 0.630 0.000 0.954 31 T CB 2.232 71.414 68.868 0.524 0.000 0.950 31 T HN -0.012 nan 8.240 nan 0.000 0.450 32 E N 2.756 123.100 120.200 0.240 0.000 2.417 32 E HA 0.110 4.459 4.350 -0.001 0.000 0.261 32 E C -0.032 176.558 176.600 -0.017 0.000 1.000 32 E CA -0.008 56.174 56.400 -0.363 0.000 0.919 32 E CB 0.300 29.728 29.700 -0.452 0.000 0.955 32 E HN 0.698 nan 8.360 nan 0.000 0.455 33 F N 3.538 123.339 119.950 -0.248 0.000 2.834 33 F HA 0.241 4.768 4.527 -0.001 0.000 0.332 33 F C -0.507 175.170 175.800 -0.205 0.000 1.056 33 F CA -0.328 57.510 58.000 -0.269 0.000 1.178 33 F CB 0.204 39.032 39.000 -0.285 0.000 1.037 33 F HN 0.131 nan 8.300 nan 0.000 0.580 34 V N -0.488 118.930 119.914 -0.827 0.000 3.147 34 V HA 0.766 4.885 4.120 -0.001 0.000 0.306 34 V C -1.004 174.806 176.094 -0.473 0.000 1.209 34 V CA -1.109 60.879 62.300 -0.520 0.000 1.023 34 V CB 2.001 33.577 31.823 -0.410 0.000 1.059 34 V HN 0.521 nan 8.190 nan 0.000 0.435 35 R N 1.931 122.157 120.500 -0.457 0.000 2.629 35 R HA 0.699 5.039 4.340 -0.001 0.000 0.266 35 R C -2.688 173.351 176.300 -0.434 0.000 1.051 35 R CA -0.566 55.292 56.100 -0.403 0.000 0.895 35 R CB 2.477 32.610 30.300 -0.279 0.000 1.246 35 R HN 0.944 nan 8.270 nan 0.000 0.459 36 F N 2.842 122.527 119.950 -0.443 0.000 2.585 36 F HA 0.382 4.909 4.527 -0.001 0.000 0.319 36 F C -1.618 174.108 175.800 -0.124 0.000 1.165 36 F CA -0.513 57.328 58.000 -0.265 0.000 0.949 36 F CB 1.907 40.812 39.000 -0.158 0.000 1.218 36 F HN 0.517 nan 8.300 nan 0.000 0.453 37 D N 2.950 123.021 120.400 -0.549 0.000 2.542 37 D HA 0.180 4.820 4.640 -0.001 0.000 0.252 37 D C 0.513 176.559 176.300 -0.423 0.000 1.222 37 D CA -0.082 53.733 54.000 -0.309 0.000 0.895 37 D CB 1.919 42.585 40.800 -0.224 0.000 1.207 37 D HN 0.472 nan 8.370 nan 0.000 0.558 38 S N 2.271 117.889 115.700 -0.136 0.000 2.507 38 S HA -0.131 4.338 4.470 -0.001 0.000 0.235 38 S C 0.963 175.532 174.600 -0.052 0.000 0.988 38 S CA 0.628 58.809 58.200 -0.031 0.000 0.944 38 S CB 0.083 63.429 63.200 0.244 0.000 0.762 38 S HN 0.338 nan 8.310 nan 0.000 0.526 39 D N 1.675 122.033 120.400 -0.071 0.000 2.339 39 D HA 0.442 5.081 4.640 -0.001 0.000 0.217 39 D C 0.686 176.935 176.300 -0.085 0.000 1.050 39 D CA 0.345 54.312 54.000 -0.056 0.000 0.856 39 D CB 0.315 41.091 40.800 -0.040 0.000 0.922 39 D HN 0.605 nan 8.370 nan 0.000 0.518 40 A N 0.540 123.277 122.820 -0.138 0.000 2.371 40 A HA 0.220 4.540 4.320 -0.001 0.000 0.257 40 A C 1.182 178.700 177.584 -0.109 0.000 1.089 40 A CA -0.394 51.559 52.037 -0.140 0.000 0.794 40 A CB 0.525 19.403 19.000 -0.203 0.000 1.029 40 A HN -0.045 nan 8.150 nan 0.000 0.488 41 E N 1.291 121.440 120.200 -0.085 0.000 2.055 41 E HA -0.225 4.124 4.350 -0.001 0.000 0.209 41 E C 0.712 177.277 176.600 -0.060 0.000 1.036 41 E CA 2.220 58.584 56.400 -0.061 0.000 0.849 41 E CB -0.229 29.438 29.700 -0.054 0.000 0.767 41 E HN 0.736 nan 8.360 nan 0.000 0.461 42 N N 0.653 119.309 118.700 -0.072 0.000 2.707 42 N HA 0.217 4.957 4.740 -0.001 0.000 0.235 42 N C -2.817 172.633 175.510 -0.099 0.000 1.028 42 N CA -2.198 50.816 53.050 -0.059 0.000 0.906 42 N CB 0.842 39.304 38.487 -0.041 0.000 1.131 42 N HN -0.213 nan 8.380 nan 0.000 0.509 43 P HA 0.053 nan 4.420 nan 0.000 0.258 43 P C -0.748 176.460 177.300 -0.152 0.000 1.214 43 P CA 0.339 63.257 63.100 -0.303 0.000 0.872 43 P CB 0.227 31.777 31.700 -0.250 0.000 0.890 44 R N 2.404 122.802 120.500 -0.170 0.000 2.854 44 R HA 0.382 4.722 4.340 -0.001 0.000 0.271 44 R C -0.784 175.643 176.300 0.212 0.000 0.996 44 R CA -1.066 55.096 56.100 0.103 0.000 0.961 44 R CB 0.968 31.290 30.300 0.037 0.000 1.182 44 R HN 0.340 nan 8.270 nan 0.000 0.479 45 Y N 2.095 122.615 120.300 0.367 0.000 2.436 45 Y HA 0.085 4.635 4.550 -0.001 0.000 0.343 45 Y C 0.351 176.419 175.900 0.280 0.000 1.008 45 Y CA 0.202 58.564 58.100 0.437 0.000 1.241 45 Y CB 0.629 39.345 38.460 0.427 0.000 1.153 45 Y HN 0.466 nan 8.280 nan 0.000 0.521 46 E N 7.235 127.451 120.200 0.027 0.000 2.256 46 E HA 0.494 4.843 4.350 -0.001 0.000 0.267 46 E C -3.076 173.396 176.600 -0.214 0.000 0.892 46 E CA -2.847 53.409 56.400 -0.241 0.000 0.775 46 E CB 2.111 31.649 29.700 -0.269 0.000 1.207 46 E HN 0.246 nan 8.360 nan 0.000 0.420 47 P HA 0.038 nan 4.420 nan 0.000 0.268 47 P C -0.313 176.872 177.300 -0.191 0.000 1.205 47 P CA -0.340 62.683 63.100 -0.129 0.000 0.771 47 P CB 0.929 32.514 31.700 -0.191 0.000 0.858 48 R N 0.976 121.363 120.500 -0.187 0.000 2.476 48 R HA 0.409 4.748 4.340 -0.001 0.000 0.276 48 R C 0.381 176.566 176.300 -0.191 0.000 0.941 48 R CA -0.179 55.804 56.100 -0.194 0.000 1.088 48 R CB 0.557 30.727 30.300 -0.217 0.000 1.216 48 R HN 0.540 nan 8.270 nan 0.000 0.533 49 A N 0.423 123.071 122.820 -0.287 0.000 2.371 49 A HA 0.521 4.840 4.320 -0.001 0.000 0.311 49 A C 0.576 177.901 177.584 -0.432 0.000 1.068 49 A CA -0.625 51.167 52.037 -0.408 0.000 0.744 49 A CB 1.585 20.121 19.000 -0.773 0.000 1.239 49 A HN 0.033 nan 8.150 nan 0.000 0.435 50 R N 1.455 121.821 120.500 -0.223 0.000 2.127 50 R HA -0.136 4.204 4.340 -0.001 0.000 0.238 50 R C 1.482 177.769 176.300 -0.021 0.000 1.134 50 R CA 2.308 58.355 56.100 -0.087 0.000 0.975 50 R CB -0.113 30.194 30.300 0.012 0.000 0.865 50 R HN 0.954 nan 8.270 nan 0.000 0.447 51 W N -1.136 120.208 121.300 0.074 0.000 2.699 51 W HA 0.008 4.668 4.660 -0.001 0.000 0.249 51 W C 0.664 177.260 176.519 0.128 0.000 1.280 51 W CA 0.127 57.521 57.345 0.082 0.000 1.345 51 W CB -0.404 29.092 29.460 0.060 0.000 1.128 51 W HN -0.017 nan 8.180 nan 0.000 0.642 52 M N 2.332 121.796 119.600 -0.228 0.000 2.659 52 M HA -0.069 4.411 4.480 -0.001 0.000 0.243 52 M C 1.889 178.318 176.300 0.214 0.000 1.111 52 M CA 0.867 56.150 55.300 -0.029 0.000 1.070 52 M CB -1.103 31.438 32.600 -0.099 0.000 1.525 52 M HN 0.312 nan 8.290 nan 0.000 0.517 53 E N -0.649 119.646 120.200 0.159 0.000 2.478 53 E HA -0.169 4.180 4.350 -0.001 0.000 0.198 53 E C 1.153 177.872 176.600 0.198 0.000 1.046 53 E CA 0.591 57.096 56.400 0.175 0.000 0.870 53 E CB -0.174 29.587 29.700 0.103 0.000 0.818 53 E HN 0.544 nan 8.360 nan 0.000 0.527 54 Q N 0.480 120.399 119.800 0.200 0.000 2.472 54 Q HA 0.033 4.372 4.340 -0.001 0.000 0.208 54 Q C -0.136 175.943 176.000 0.132 0.000 0.958 54 Q CA 0.362 56.265 55.803 0.167 0.000 0.932 54 Q CB 0.379 29.227 28.738 0.184 0.000 1.007 54 Q HN 0.210 nan 8.270 nan 0.000 0.508 55 E N 0.601 120.869 120.200 0.113 0.000 2.227 55 E HA 0.238 4.588 4.350 -0.001 0.000 0.282 55 E C 0.132 176.812 176.600 0.133 0.000 1.015 55 E CA -0.155 56.219 56.400 -0.043 0.000 0.823 55 E CB 1.200 30.520 29.700 -0.634 0.000 1.081 55 E HN 0.205 nan 8.360 nan 0.000 0.396 56 G N 3.179 112.054 108.800 0.124 0.000 2.684 56 G HA2 0.077 4.036 3.960 -0.001 0.000 0.255 56 G HA3 0.077 4.036 3.960 -0.001 0.000 0.255 56 G C -1.317 173.754 174.900 0.287 0.000 1.219 56 G CA -0.757 44.459 45.100 0.194 0.000 0.901 56 G HN 0.336 nan 8.290 nan 0.000 0.548 57 P HA -0.049 nan 4.420 nan 0.000 0.221 57 P C 0.982 178.444 177.300 0.271 0.000 1.150 57 P CA 1.021 64.332 63.100 0.352 0.000 0.800 57 P CB 0.359 32.195 31.700 0.227 0.000 0.787 58 E N -0.495 119.816 120.200 0.185 0.000 2.077 58 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 58 E C 2.090 178.745 176.600 0.092 0.000 0.989 58 E CA 1.056 57.532 56.400 0.127 0.000 0.800 58 E CB -1.455 28.310 29.700 0.109 0.000 0.746 58 E HN 0.328 nan 8.360 nan 0.000 0.452 59 Y N -0.497 119.758 120.300 -0.074 0.000 2.128 59 Y HA -0.260 4.289 4.550 -0.001 0.000 0.284 59 Y C 1.666 177.367 175.900 -0.331 0.000 1.154 59 Y CA 1.751 59.693 58.100 -0.264 0.000 1.149 59 Y CB -0.449 37.761 38.460 -0.416 0.000 0.976 59 Y HN 0.085 nan 8.280 nan 0.000 0.505 60 W N 0.280 121.743 121.300 0.272 0.000 2.402 60 W HA -0.097 4.562 4.660 -0.001 0.000 0.286 60 W C 2.422 178.964 176.519 0.039 0.000 1.221 60 W CA 1.074 58.524 57.345 0.175 0.000 1.257 60 W CB -0.319 29.269 29.460 0.214 0.000 1.120 60 W HN 0.097 nan 8.180 nan 0.000 0.551 61 E N 1.069 121.390 120.200 0.202 0.000 2.046 61 E HA -0.186 4.163 4.350 -0.001 0.000 0.190 61 E C 2.117 178.710 176.600 -0.012 0.000 0.982 61 E CA 1.462 57.928 56.400 0.110 0.000 0.800 61 E CB -0.318 29.439 29.700 0.095 0.000 0.756 61 E HN 0.169 nan 8.360 nan 0.000 0.449 62 R N 0.199 120.637 120.500 -0.103 0.000 2.073 62 R HA -0.131 4.208 4.340 -0.001 0.000 0.234 62 R C 1.976 178.079 176.300 -0.330 0.000 1.134 62 R CA 1.669 57.651 56.100 -0.198 0.000 0.952 62 R CB -0.119 30.044 30.300 -0.229 0.000 0.850 62 R HN 0.086 nan 8.270 nan 0.000 0.433 63 E N -0.108 119.785 120.200 -0.512 0.000 2.072 63 E HA -0.124 4.226 4.350 -0.001 0.000 0.191 63 E C 2.004 178.304 176.600 -0.499 0.000 0.985 63 E CA 1.691 57.620 56.400 -0.785 0.000 0.801 63 E CB -0.400 28.525 29.700 -1.291 0.000 0.750 63 E HN 0.384 nan 8.360 nan 0.000 0.452 64 T N 1.916 116.405 114.554 -0.108 0.000 2.788 64 T HA -0.138 4.211 4.350 -0.001 0.000 0.268 64 T C 1.775 176.456 174.700 -0.031 0.000 1.044 64 T CA 1.040 63.218 62.100 0.130 0.000 1.139 64 T CB 0.015 69.042 68.868 0.264 0.000 0.867 64 T HN 0.063 nan 8.240 nan 0.000 0.454 65 Q N 1.042 120.788 119.800 -0.091 0.000 2.016 65 Q HA 0.017 4.356 4.340 -0.001 0.000 0.200 65 Q C 2.357 178.248 176.000 -0.183 0.000 0.978 65 Q CA 1.238 56.980 55.803 -0.103 0.000 0.833 65 Q CB -0.464 28.223 28.738 -0.085 0.000 0.895 65 Q HN 0.467 nan 8.270 nan 0.000 0.427 66 K N 0.388 120.640 120.400 -0.247 0.000 2.074 66 K HA -0.161 4.158 4.320 -0.001 0.000 0.209 66 K C 1.969 178.375 176.600 -0.323 0.000 1.048 66 K CA 1.342 57.465 56.287 -0.274 0.000 0.926 66 K CB -0.055 32.243 32.500 -0.337 0.000 0.713 66 K HN 0.148 nan 8.250 nan 0.000 0.444 67 A N 1.451 124.013 122.820 -0.431 0.000 1.877 67 A HA -0.188 4.132 4.320 -0.001 0.000 0.216 67 A C 1.938 179.100 177.584 -0.703 0.000 1.186 67 A CA 1.775 53.424 52.037 -0.646 0.000 0.620 67 A CB -0.391 17.925 19.000 -1.140 0.000 0.822 67 A HN 0.317 nan 8.150 nan 0.000 0.443 68 K N -0.795 119.315 120.400 -0.484 0.000 2.147 68 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 68 K C 2.066 178.531 176.600 -0.225 0.000 1.049 68 K CA 0.934 57.080 56.287 -0.235 0.000 0.936 68 K CB -0.391 32.085 32.500 -0.040 0.000 0.722 68 K HN 0.494 nan 8.250 nan 0.000 0.446 69 G N 1.629 110.300 108.800 -0.216 0.000 2.418 69 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 69 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 69 G C 1.310 176.106 174.900 -0.174 0.000 1.158 69 G CA 0.663 45.669 45.100 -0.157 0.000 0.771 69 G HN 0.214 nan 8.290 nan 0.000 0.545 70 N N 0.595 119.133 118.700 -0.269 0.000 2.188 70 N HA -0.086 4.653 4.740 -0.001 0.000 0.184 70 N C 2.058 177.275 175.510 -0.487 0.000 1.018 70 N CA 1.219 54.128 53.050 -0.236 0.000 0.858 70 N CB -0.342 37.980 38.487 -0.275 0.000 0.989 70 N HN 0.651 nan 8.380 nan 0.000 0.426 71 E N 0.660 120.339 120.200 -0.868 0.000 2.110 71 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 71 E C 1.450 177.951 176.600 -0.166 0.000 0.988 71 E CA 0.956 56.943 56.400 -0.687 0.000 0.804 71 E CB 0.221 29.705 29.700 -0.360 0.000 0.745 71 E HN 0.222 nan 8.360 nan 0.000 0.458 72 Q N 0.295 120.025 119.800 -0.117 0.000 2.062 72 Q HA -0.090 4.250 4.340 -0.001 0.000 0.196 72 Q C 2.531 178.533 176.000 0.005 0.000 0.967 72 Q CA 1.700 57.484 55.803 -0.032 0.000 0.832 72 Q CB -0.325 28.390 28.738 -0.039 0.000 0.899 72 Q HN 0.384 nan 8.270 nan 0.000 0.442 73 S N -0.188 115.515 115.700 0.005 0.000 2.419 73 S HA -0.077 4.392 4.470 -0.001 0.000 0.233 73 S C 1.774 176.385 174.600 0.018 0.000 1.016 73 S CA 0.754 58.957 58.200 0.005 0.000 0.974 73 S CB -0.454 62.740 63.200 -0.010 0.000 0.786 73 S HN 0.173 nan 8.310 nan 0.000 0.492 74 F N 1.936 121.869 119.950 -0.027 0.000 2.456 74 F HA 0.316 4.842 4.527 -0.001 0.000 0.298 74 F C 2.626 178.451 175.800 0.042 0.000 1.104 74 F CA 0.339 58.373 58.000 0.057 0.000 1.435 74 F CB -0.266 38.838 39.000 0.173 0.000 1.078 74 F HN 0.141 nan 8.300 nan 0.000 0.546 75 R N 0.055 120.660 120.500 0.174 0.000 2.120 75 R HA -0.117 4.223 4.340 -0.001 0.000 0.234 75 R C 1.902 178.223 176.300 0.034 0.000 1.123 75 R CA 1.354 57.516 56.100 0.104 0.000 0.975 75 R CB -0.333 30.010 30.300 0.070 0.000 0.866 75 R HN 0.158 nan 8.270 nan 0.000 0.446 76 V N 1.208 121.120 119.914 -0.003 0.000 2.453 76 V HA -0.183 3.936 4.120 -0.001 0.000 0.247 76 V C 1.552 177.578 176.094 -0.114 0.000 1.048 76 V CA 1.821 64.087 62.300 -0.057 0.000 1.049 76 V CB -0.349 31.435 31.823 -0.064 0.000 0.672 76 V HN 0.345 nan 8.190 nan 0.000 0.457 77 D N 0.259 120.578 120.400 -0.135 0.000 2.144 77 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 77 D C 2.165 178.336 176.300 -0.215 0.000 0.978 77 D CA 1.084 54.951 54.000 -0.222 0.000 0.833 77 D CB -0.119 40.504 40.800 -0.295 0.000 0.961 77 D HN 0.336 nan 8.370 nan 0.000 0.470 78 L N 0.545 121.718 121.223 -0.084 0.000 2.046 78 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 78 L C 2.645 179.453 176.870 -0.103 0.000 1.077 78 L CA 1.143 55.955 54.840 -0.046 0.000 0.747 78 L CB -0.183 41.927 42.059 0.085 0.000 0.896 78 L HN -0.065 nan 8.230 nan 0.000 0.432 79 R N -0.885 119.556 120.500 -0.099 0.000 2.075 79 R HA -0.102 4.238 4.340 -0.001 0.000 0.232 79 R C 2.275 178.448 176.300 -0.212 0.000 1.126 79 R CA 1.757 57.791 56.100 -0.110 0.000 0.963 79 R CB -0.679 29.574 30.300 -0.078 0.000 0.858 79 R HN 0.342 nan 8.270 nan 0.000 0.435 80 T N 2.071 116.440 114.554 -0.308 0.000 2.652 80 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 80 T C 1.935 176.162 174.700 -0.790 0.000 1.039 80 T CA 1.195 62.971 62.100 -0.539 0.000 1.153 80 T CB -0.236 68.280 68.868 -0.586 0.000 0.863 80 T HN 0.137 nan 8.240 nan 0.000 0.428 81 L N 0.461 121.289 121.223 -0.657 0.000 2.079 81 L HA -0.070 4.269 4.340 -0.001 0.000 0.210 81 L C 2.555 179.317 176.870 -0.181 0.000 1.081 81 L CA 1.064 55.589 54.840 -0.526 0.000 0.752 81 L CB -0.753 40.850 42.059 -0.760 0.000 0.896 81 L HN 0.269 nan 8.230 nan 0.000 0.433 82 L N -0.256 120.862 121.223 -0.175 0.000 2.081 82 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 82 L C 2.602 179.459 176.870 -0.020 0.000 1.080 82 L CA 1.486 56.288 54.840 -0.063 0.000 0.754 82 L CB -0.998 41.025 42.059 -0.060 0.000 0.893 82 L HN 0.350 nan 8.230 nan 0.000 0.433 83 G N -1.477 107.259 108.800 -0.108 0.000 2.394 83 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.215 83 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.215 83 G C 1.280 176.210 174.900 0.050 0.000 1.165 83 G CA 0.193 45.263 45.100 -0.051 0.000 0.784 83 G HN 0.184 nan 8.290 nan 0.000 0.535 84 Y N 0.088 120.312 120.300 -0.127 0.000 2.165 84 Y HA -0.058 4.492 4.550 -0.001 0.000 0.286 84 Y C 2.229 177.947 175.900 -0.304 0.000 1.155 84 Y CA 0.203 58.146 58.100 -0.262 0.000 1.164 84 Y CB -0.889 37.327 38.460 -0.406 0.000 0.978 84 Y HN 0.312 nan 8.280 nan 0.000 0.513 85 Y N -0.301 120.083 120.300 0.140 0.000 2.466 85 Y HA 0.098 4.647 4.550 -0.001 0.000 0.272 85 Y C 0.908 176.846 175.900 0.063 0.000 1.169 85 Y CA -0.029 58.134 58.100 0.105 0.000 1.285 85 Y CB -0.510 38.032 38.460 0.137 0.000 1.078 85 Y HN 0.151 nan 8.280 nan 0.000 0.523 86 N N 1.481 120.271 118.700 0.150 0.000 2.696 86 N HA -0.233 4.506 4.740 -0.001 0.000 0.256 86 N C -1.015 174.559 175.510 0.106 0.000 1.031 86 N CA 0.461 53.570 53.050 0.098 0.000 0.730 86 N CB -0.768 37.766 38.487 0.079 0.000 0.894 86 N HN 0.486 nan 8.380 nan 0.000 0.544 87 Q N -0.183 119.676 119.800 0.099 0.000 2.248 87 Q HA 0.449 4.788 4.340 -0.001 0.000 0.263 87 Q C -0.017 176.031 176.000 0.080 0.000 1.007 87 Q CA -0.859 54.997 55.803 0.088 0.000 0.877 87 Q CB 1.563 30.327 28.738 0.044 0.000 1.315 87 Q HN 0.382 nan 8.270 nan 0.000 0.454 88 S N 0.316 116.079 115.700 0.104 0.000 2.563 88 S HA -0.040 4.429 4.470 -0.001 0.000 0.284 88 S C 0.697 175.361 174.600 0.107 0.000 1.331 88 S CA 0.095 58.351 58.200 0.093 0.000 1.047 88 S CB 0.520 63.774 63.200 0.090 0.000 0.859 88 S HN 0.653 nan 8.310 nan 0.000 0.514 89 K N 2.631 123.076 120.400 0.075 0.000 2.487 89 K HA 0.157 4.476 4.320 -0.001 0.000 0.192 89 K C 1.158 177.805 176.600 0.078 0.000 1.027 89 K CA 0.620 56.950 56.287 0.072 0.000 1.054 89 K CB -0.382 32.145 32.500 0.044 0.000 0.824 89 K HN 0.734 nan 8.250 nan 0.000 0.510 90 G N -0.295 108.551 108.800 0.076 0.000 3.651 90 G HA2 0.226 4.186 3.960 -0.001 0.000 0.279 90 G HA3 0.226 4.186 3.960 -0.001 0.000 0.279 90 G C 0.048 174.973 174.900 0.041 0.000 1.024 90 G CA -0.299 44.834 45.100 0.054 0.000 0.813 90 G HN 0.253 nan 8.290 nan 0.000 0.518 91 G N -0.271 108.570 108.800 0.069 0.000 2.441 91 G HA2 0.457 4.417 3.960 -0.001 0.000 0.334 91 G HA3 0.457 4.417 3.960 -0.001 0.000 0.334 91 G C -0.527 174.273 174.900 -0.165 0.000 1.161 91 G CA -0.317 44.751 45.100 -0.053 0.000 0.935 91 G HN 0.149 nan 8.290 nan 0.000 0.488 92 S N -0.066 115.457 115.700 -0.295 0.000 2.537 92 S HA 0.511 4.981 4.470 -0.001 0.000 0.275 92 S C -0.512 173.766 174.600 -0.536 0.000 1.272 92 S CA -0.640 57.412 58.200 -0.247 0.000 1.050 92 S CB 0.107 63.223 63.200 -0.140 0.000 0.961 92 S HN 0.545 nan 8.310 nan 0.000 0.496 93 H N 1.773 120.860 119.070 0.027 0.000 2.865 93 H HA 0.463 5.019 4.556 -0.001 0.000 0.372 93 H C -0.762 174.609 175.328 0.072 0.000 1.173 93 H CA -0.568 55.487 56.048 0.011 0.000 1.147 93 H CB 1.958 31.793 29.762 0.121 0.000 1.805 93 H HN 0.507 nan 8.280 nan 0.000 0.553 94 T N 2.519 117.170 114.554 0.161 0.000 2.848 94 T HA 0.488 4.838 4.350 -0.001 0.000 0.285 94 T C 0.318 175.200 174.700 0.305 0.000 0.995 94 T CA -0.585 61.623 62.100 0.181 0.000 0.970 94 T CB 1.169 70.085 68.868 0.079 0.000 0.976 94 T HN 0.292 nan 8.240 nan 0.000 0.441 95 I N 2.910 123.672 120.570 0.319 0.000 2.433 95 I HA 0.397 4.567 4.170 -0.001 0.000 0.292 95 I C -0.144 176.150 176.117 0.295 0.000 1.001 95 I CA -0.725 60.795 61.300 0.368 0.000 1.119 95 I CB 1.859 40.120 38.000 0.435 0.000 1.289 95 I HN 0.441 nan 8.210 nan 0.000 0.438 96 Q N 4.931 124.896 119.800 0.275 0.000 2.365 96 Q HA 0.762 5.101 4.340 -0.001 0.000 0.269 96 Q C -1.479 174.610 176.000 0.149 0.000 1.061 96 Q CA -0.825 55.090 55.803 0.187 0.000 0.816 96 Q CB 3.547 32.383 28.738 0.165 0.000 1.325 96 Q HN 0.382 nan 8.270 nan 0.000 0.446 97 V N 2.597 122.537 119.914 0.043 0.000 2.808 97 V HA 0.536 4.656 4.120 -0.001 0.000 0.308 97 V C -0.885 175.160 176.094 -0.082 0.000 1.099 97 V CA -0.657 61.578 62.300 -0.108 0.000 0.920 97 V CB 2.067 33.714 31.823 -0.293 0.000 1.014 97 V HN 0.668 nan 8.190 nan 0.000 0.425 98 I N 2.847 123.356 120.570 -0.102 0.000 2.418 98 I HA 0.635 4.805 4.170 -0.001 0.000 0.287 98 I C -0.237 175.887 176.117 0.011 0.000 1.008 98 I CA -0.173 61.004 61.300 -0.205 0.000 1.104 98 I CB 1.946 39.753 38.000 -0.321 0.000 1.264 98 I HN 0.643 nan 8.210 nan 0.000 0.438 99 S N 3.905 119.684 115.700 0.131 0.000 2.547 99 S HA 0.964 5.434 4.470 -0.001 0.000 0.281 99 S C -0.463 174.431 174.600 0.490 0.000 1.118 99 S CA -0.189 58.211 58.200 0.334 0.000 0.947 99 S CB 1.907 65.252 63.200 0.241 0.000 1.053 99 S HN 1.019 nan 8.310 nan 0.000 0.482 100 G N 1.280 110.324 108.800 0.405 0.000 2.327 100 G HA2 0.433 4.393 3.960 -0.001 0.000 0.291 100 G HA3 0.433 4.393 3.960 -0.001 0.000 0.291 100 G C -0.837 173.771 174.900 -0.486 0.000 1.290 100 G CA 0.038 45.254 45.100 0.194 0.000 0.857 100 G HN 1.667 nan 8.290 nan 0.000 0.520 101 c N -1.583 116.820 118.600 -0.328 0.000 3.154 101 c HA 0.956 5.525 4.570 -0.001 0.000 0.312 101 c C -0.624 173.366 174.090 -0.167 0.000 1.349 101 c CA -0.926 55.172 56.329 -0.385 0.000 1.518 101 c CB 1.533 43.932 42.510 -0.185 0.000 1.934 101 c HN 1.129 nan 8.230 nan 0.000 0.462 102 E N 0.306 120.443 120.200 -0.105 0.000 2.292 102 E HA 0.698 5.047 4.350 -0.001 0.000 0.272 102 E C -1.161 175.445 176.600 0.010 0.000 0.881 102 E CA -0.538 55.876 56.400 0.024 0.000 0.754 102 E CB 2.319 32.068 29.700 0.081 0.000 1.201 102 E HN 1.029 nan 8.360 nan 0.000 0.425 103 V N 0.633 120.570 119.914 0.039 0.000 2.914 103 V HA 0.889 5.008 4.120 -0.001 0.000 0.314 103 V C 0.396 176.505 176.094 0.025 0.000 1.084 103 V CA -0.368 61.947 62.300 0.025 0.000 0.963 103 V CB 1.368 33.209 31.823 0.031 0.000 1.025 103 V HN 0.706 nan 8.190 nan 0.000 0.432 104 G N 1.174 109.979 108.800 0.007 0.000 2.508 104 G HA2 0.399 4.358 3.960 -0.001 0.000 0.278 104 G HA3 0.399 4.358 3.960 -0.001 0.000 0.278 104 G C 0.814 175.722 174.900 0.013 0.000 1.389 104 G CA 0.168 45.263 45.100 -0.008 0.000 1.050 104 G HN 0.995 nan 8.290 nan 0.000 0.522 105 S N 0.456 116.156 115.700 -0.001 0.000 2.402 105 S HA -0.118 4.352 4.470 -0.001 0.000 0.229 105 S C 1.849 176.465 174.600 0.026 0.000 1.021 105 S CA 1.595 59.809 58.200 0.023 0.000 0.974 105 S CB -0.208 62.993 63.200 0.002 0.000 0.800 105 S HN 0.779 nan 8.310 nan 0.000 0.484 106 D N 0.555 120.960 120.400 0.008 0.000 2.363 106 D HA 0.162 4.801 4.640 -0.001 0.000 0.220 106 D C 1.290 177.588 176.300 -0.004 0.000 0.994 106 D CA 0.800 54.799 54.000 -0.001 0.000 0.890 106 D CB -0.704 40.091 40.800 -0.009 0.000 0.906 106 D HN 0.429 nan 8.370 nan 0.000 0.530 107 G N 0.114 108.918 108.800 0.006 0.000 2.157 107 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.239 107 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.239 107 G C 0.243 175.133 174.900 -0.016 0.000 0.982 107 G CA -0.089 45.010 45.100 -0.003 0.000 0.650 107 G HN 0.448 nan 8.290 nan 0.000 0.527 108 R N -0.743 119.748 120.500 -0.015 0.000 2.532 108 R HA 0.609 4.949 4.340 -0.001 0.000 0.272 108 R C 0.246 176.533 176.300 -0.023 0.000 1.032 108 R CA -0.959 55.127 56.100 -0.024 0.000 1.089 108 R CB 0.956 31.242 30.300 -0.023 0.000 1.098 108 R HN 0.190 nan 8.270 nan 0.000 0.526 109 L N 2.255 123.458 121.223 -0.033 0.000 2.462 109 L HA 0.018 4.358 4.340 -0.001 0.000 0.272 109 L C 0.383 177.235 176.870 -0.029 0.000 1.166 109 L CA 0.828 55.645 54.840 -0.039 0.000 0.880 109 L CB 0.371 42.399 42.059 -0.053 0.000 1.142 109 L HN 0.640 nan 8.230 nan 0.000 0.473 110 L N 3.773 124.982 121.223 -0.024 0.000 2.445 110 L HA 0.356 4.695 4.340 -0.001 0.000 0.207 110 L C 0.787 177.652 176.870 -0.009 0.000 1.053 110 L CA -0.063 54.770 54.840 -0.012 0.000 0.841 110 L CB 0.209 42.267 42.059 -0.001 0.000 1.074 110 L HN 0.617 nan 8.230 nan 0.000 0.479 111 R N -0.847 119.641 120.500 -0.022 0.000 2.707 111 R HA 0.565 4.905 4.340 -0.001 0.000 0.272 111 R C -1.296 174.920 176.300 -0.140 0.000 1.011 111 R CA -0.425 55.664 56.100 -0.019 0.000 0.893 111 R CB 2.247 32.593 30.300 0.077 0.000 1.233 111 R HN 0.007 nan 8.270 nan 0.000 0.464 112 G N 2.006 110.724 108.800 -0.137 0.000 2.591 112 G HA2 0.625 4.584 3.960 -0.001 0.000 0.306 112 G HA3 0.625 4.584 3.960 -0.001 0.000 0.306 112 G C -1.953 172.858 174.900 -0.148 0.000 1.334 112 G CA -0.464 44.481 45.100 -0.259 0.000 0.981 112 G HN 0.461 nan 8.290 nan 0.000 0.491 113 Y N -0.979 119.377 120.300 0.094 0.000 2.544 113 Y HA 0.796 5.346 4.550 -0.001 0.000 0.342 113 Y C -0.766 175.219 175.900 0.140 0.000 1.062 113 Y CA -2.081 56.079 58.100 0.100 0.000 1.023 113 Y CB 2.149 40.655 38.460 0.077 0.000 1.308 113 Y HN 0.553 nan 8.280 nan 0.000 0.457 114 Q N 1.827 121.857 119.800 0.383 0.000 2.483 114 Q HA 0.463 4.803 4.340 -0.001 0.000 0.245 114 Q C -2.042 174.203 176.000 0.408 0.000 0.902 114 Q CA -0.291 55.728 55.803 0.361 0.000 0.767 114 Q CB 1.660 30.634 28.738 0.393 0.000 1.341 114 Q HN 0.805 nan 8.270 nan 0.000 0.453 115 Q N 2.555 122.528 119.800 0.288 0.000 2.321 115 Q HA 0.495 4.834 4.340 -0.001 0.000 0.270 115 Q C -1.360 174.811 176.000 0.284 0.000 1.032 115 Q CA -0.659 55.336 55.803 0.320 0.000 0.784 115 Q CB 2.039 30.896 28.738 0.198 0.000 1.264 115 Q HN 0.543 nan 8.270 nan 0.000 0.448 116 Y N 0.443 120.938 120.300 0.326 0.000 2.487 116 Y HA 0.800 5.350 4.550 -0.001 0.000 0.337 116 Y C -0.081 176.015 175.900 0.327 0.000 1.076 116 Y CA -0.761 57.539 58.100 0.334 0.000 1.115 116 Y CB 2.083 40.784 38.460 0.403 0.000 1.235 116 Y HN 0.656 nan 8.280 nan 0.000 0.468 117 A N 1.733 124.830 122.820 0.461 0.000 2.515 117 A HA 0.648 4.967 4.320 -0.001 0.000 0.298 117 A C -2.497 175.310 177.584 0.371 0.000 1.059 117 A CA -0.640 51.624 52.037 0.379 0.000 0.698 117 A CB 1.212 20.367 19.000 0.259 0.000 1.289 117 A HN 0.585 nan 8.150 nan 0.000 0.404 118 Y N 1.427 121.827 120.300 0.165 0.000 2.350 118 Y HA 0.439 4.988 4.550 -0.001 0.000 0.338 118 Y C -0.107 175.818 175.900 0.043 0.000 0.961 118 Y CA -1.113 57.019 58.100 0.054 0.000 1.100 118 Y CB 1.112 39.551 38.460 -0.035 0.000 1.179 118 Y HN 0.887 nan 8.280 nan 0.000 0.454 119 D N 4.580 124.793 120.400 -0.311 0.000 2.701 119 D HA -0.190 4.449 4.640 -0.001 0.000 0.235 119 D C 1.135 177.364 176.300 -0.119 0.000 1.155 119 D CA 1.846 55.653 54.000 -0.322 0.000 0.649 119 D CB -1.075 39.380 40.800 -0.575 0.000 1.050 119 D HN 1.251 nan 8.370 nan 0.000 0.425 120 G N -1.747 107.048 108.800 -0.008 0.000 2.148 120 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.254 120 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.254 120 G C 0.407 175.341 174.900 0.057 0.000 0.981 120 G CA 0.453 45.571 45.100 0.030 0.000 0.670 120 G HN 0.611 nan 8.290 nan 0.000 0.528 121 C N 0.178 119.531 119.300 0.087 0.000 2.634 121 C HA 0.580 5.039 4.460 -0.001 0.000 0.313 121 C C 0.170 175.283 174.990 0.204 0.000 1.198 121 C CA -1.105 57.985 59.018 0.121 0.000 1.605 121 C CB 1.527 29.325 27.740 0.097 0.000 2.196 121 C HN 0.472 nan 8.230 nan 0.000 0.486 122 D N 0.749 121.260 120.400 0.186 0.000 2.583 122 D HA 0.066 4.706 4.640 -0.001 0.000 0.232 122 D C -0.084 176.392 176.300 0.295 0.000 1.128 122 D CA 0.747 54.879 54.000 0.220 0.000 0.859 122 D CB 0.338 41.230 40.800 0.155 0.000 1.169 122 D HN 0.636 nan 8.370 nan 0.000 0.481 123 Y N 2.792 123.211 120.300 0.199 0.000 2.891 123 Y HA 0.451 5.000 4.550 -0.001 0.000 0.228 123 Y C 0.073 176.044 175.900 0.119 0.000 1.000 123 Y CA 0.020 58.227 58.100 0.178 0.000 1.491 123 Y CB 0.424 39.012 38.460 0.213 0.000 1.394 123 Y HN 0.430 nan 8.280 nan 0.000 0.477 124 I N 0.361 121.066 120.570 0.224 0.000 2.994 124 I HA 0.679 4.848 4.170 -0.001 0.000 0.306 124 I C -1.814 174.549 176.117 0.409 0.000 1.195 124 I CA -1.079 60.307 61.300 0.143 0.000 1.001 124 I CB 2.232 40.189 38.000 -0.071 0.000 1.244 124 I HN 0.246 nan 8.210 nan 0.000 0.437 125 A N 4.834 127.930 122.820 0.461 0.000 2.589 125 A HA 0.596 4.916 4.320 -0.001 0.000 0.296 125 A C -1.990 175.937 177.584 0.572 0.000 1.062 125 A CA -0.490 51.856 52.037 0.515 0.000 0.686 125 A CB 1.542 20.736 19.000 0.324 0.000 1.282 125 A HN 0.608 nan 8.150 nan 0.000 0.404 126 L N 2.132 123.636 121.223 0.468 0.000 2.319 126 L HA 0.354 4.693 4.340 -0.001 0.000 0.280 126 L C 0.035 176.915 176.870 0.017 0.000 1.099 126 L CA -0.144 54.705 54.840 0.014 0.000 0.828 126 L CB 0.182 42.132 42.059 -0.182 0.000 1.150 126 L HN 0.694 nan 8.230 nan 0.000 0.442 127 N N 3.459 122.121 118.700 -0.064 0.000 2.399 127 N HA 0.018 4.758 4.740 -0.001 0.000 0.250 127 N C 0.739 176.232 175.510 -0.028 0.000 1.272 127 N CA -0.129 52.913 53.050 -0.013 0.000 0.928 127 N CB 0.471 38.945 38.487 -0.021 0.000 1.158 127 N HN 0.627 nan 8.380 nan 0.000 0.463 128 E N 0.087 120.290 120.200 0.006 0.000 2.273 128 E HA -0.230 4.119 4.350 -0.001 0.000 0.198 128 E C 0.469 177.056 176.600 -0.023 0.000 1.002 128 E CA 1.255 57.659 56.400 0.008 0.000 0.828 128 E CB -0.108 29.604 29.700 0.021 0.000 0.747 128 E HN 0.598 nan 8.360 nan 0.000 0.491 129 D N 0.600 120.975 120.400 -0.042 0.000 2.312 129 D HA -0.130 4.509 4.640 -0.001 0.000 0.211 129 D C 0.982 177.232 176.300 -0.083 0.000 0.964 129 D CA 0.286 54.254 54.000 -0.053 0.000 0.877 129 D CB -0.321 40.449 40.800 -0.050 0.000 0.924 129 D HN 0.195 nan 8.370 nan 0.000 0.515 130 L N -1.657 119.492 121.223 -0.123 0.000 4.232 130 L HA -0.298 4.042 4.340 -0.001 0.000 0.415 130 L C 0.959 177.702 176.870 -0.211 0.000 1.168 130 L CA 0.911 55.650 54.840 -0.169 0.000 0.966 130 L CB -1.739 40.260 42.059 -0.101 0.000 2.052 130 L HN 0.204 nan 8.230 nan 0.000 0.887 131 K N -1.041 119.224 120.400 -0.224 0.000 2.504 131 K HA 0.192 4.511 4.320 -0.001 0.000 0.203 131 K C 0.837 177.284 176.600 -0.256 0.000 1.350 131 K CA 0.980 57.153 56.287 -0.190 0.000 0.953 131 K CB 1.095 33.540 32.500 -0.092 0.000 1.243 131 K HN 0.454 nan 8.250 nan 0.000 0.534 132 T N -1.412 112.976 114.554 -0.276 0.000 2.924 132 T HA 0.551 4.900 4.350 -0.001 0.000 0.291 132 T C -0.954 173.567 174.700 -0.299 0.000 1.045 132 T CA -0.853 61.120 62.100 -0.211 0.000 1.015 132 T CB 1.269 70.117 68.868 -0.034 0.000 1.103 132 T HN 0.076 nan 8.240 nan 0.000 0.496 133 W N 0.170 121.530 121.300 0.099 0.000 2.578 133 W HA 0.638 5.297 4.660 -0.001 0.000 0.353 133 W C 0.210 176.766 176.519 0.062 0.000 1.088 133 W CA -0.809 56.604 57.345 0.113 0.000 1.235 133 W CB 1.711 31.265 29.460 0.158 0.000 1.362 133 W HN 0.744 nan 8.180 nan 0.000 0.592 134 T N 1.188 115.935 114.554 0.321 0.000 2.847 134 T HA 0.681 5.030 4.350 -0.001 0.000 0.291 134 T C -0.802 173.960 174.700 0.103 0.000 0.998 134 T CA -0.489 61.710 62.100 0.165 0.000 0.967 134 T CB 0.082 69.026 68.868 0.127 0.000 0.954 134 T HN 0.559 nan 8.240 nan 0.000 0.441 135 A N 3.489 126.308 122.820 -0.003 0.000 2.309 135 A HA 0.764 5.083 4.320 -0.001 0.000 0.298 135 A C 1.364 178.887 177.584 -0.102 0.000 1.165 135 A CA -0.125 51.828 52.037 -0.139 0.000 0.821 135 A CB 0.578 19.423 19.000 -0.257 0.000 1.102 135 A HN 1.124 nan 8.150 nan 0.000 0.500 136 A N 1.983 124.735 122.820 -0.113 0.000 2.021 136 A HA 0.326 4.646 4.320 -0.001 0.000 0.216 136 A C 0.650 178.215 177.584 -0.032 0.000 1.163 136 A CA 1.648 53.668 52.037 -0.028 0.000 0.676 136 A CB -0.305 18.721 19.000 0.044 0.000 0.818 136 A HN 0.951 nan 8.150 nan 0.000 0.453 137 D N -4.312 116.029 120.400 -0.098 0.000 2.752 137 D HA 0.374 5.013 4.640 -0.001 0.000 0.313 137 D C 0.490 176.685 176.300 -0.175 0.000 1.225 137 D CA -0.680 53.279 54.000 -0.068 0.000 0.976 137 D CB 0.001 40.834 40.800 0.054 0.000 1.443 137 D HN -0.096 nan 8.370 nan 0.000 0.515 138 M N -0.015 119.494 119.600 -0.153 0.000 2.213 138 M HA -0.041 4.439 4.480 -0.001 0.000 0.263 138 M C 1.927 178.008 176.300 -0.364 0.000 1.062 138 M CA 1.897 57.061 55.300 -0.226 0.000 1.105 138 M CB -0.358 32.144 32.600 -0.163 0.000 1.385 138 M HN 0.619 nan 8.290 nan 0.000 0.417 139 A N 0.419 123.005 122.820 -0.390 0.000 1.877 139 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 139 A C 2.341 179.579 177.584 -0.576 0.000 1.186 139 A CA 1.899 53.615 52.037 -0.535 0.000 0.620 139 A CB -0.978 17.665 19.000 -0.594 0.000 0.822 139 A HN 0.488 nan 8.150 nan 0.000 0.443 140 A N -0.948 121.441 122.820 -0.717 0.000 2.070 140 A HA 0.013 4.332 4.320 -0.001 0.000 0.220 140 A C 2.013 179.131 177.584 -0.776 0.000 1.159 140 A CA 1.552 52.887 52.037 -1.171 0.000 0.656 140 A CB -0.496 17.686 19.000 -1.363 0.000 0.800 140 A HN 0.572 nan 8.150 nan 0.000 0.453 141 L N -0.248 120.601 121.223 -0.623 0.000 2.201 141 L HA -0.046 4.293 4.340 -0.001 0.000 0.212 141 L C 2.048 178.381 176.870 -0.894 0.000 1.105 141 L CA 1.378 55.828 54.840 -0.650 0.000 0.775 141 L CB -0.355 41.419 42.059 -0.474 0.000 0.913 141 L HN 0.450 nan 8.230 nan 0.000 0.440 142 I N -1.634 118.487 120.570 -0.748 0.000 2.286 142 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 142 I C 2.120 177.878 176.117 -0.598 0.000 1.104 142 I CA 1.370 62.276 61.300 -0.655 0.000 1.397 142 I CB -0.600 36.897 38.000 -0.838 0.000 1.072 142 I HN 0.169 nan 8.210 nan 0.000 0.417 143 T N 0.629 114.771 114.554 -0.687 0.000 2.746 143 T HA -0.229 4.121 4.350 -0.001 0.000 0.267 143 T C 1.923 176.049 174.700 -0.957 0.000 1.039 143 T CA 1.401 62.992 62.100 -0.848 0.000 1.142 143 T CB -0.188 68.069 68.868 -1.018 0.000 0.866 143 T HN 0.280 nan 8.240 nan 0.000 0.444 144 K N 0.093 120.023 120.400 -0.784 0.000 2.063 144 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 144 K C 2.204 178.666 176.600 -0.230 0.000 1.048 144 K CA 1.465 57.435 56.287 -0.528 0.000 0.928 144 K CB -0.130 32.137 32.500 -0.389 0.000 0.713 144 K HN 0.386 nan 8.250 nan 0.000 0.442 145 H N 0.765 119.699 119.070 -0.226 0.000 2.387 145 H HA -0.061 4.495 4.556 -0.001 0.000 0.299 145 H C 1.930 177.202 175.328 -0.093 0.000 1.090 145 H CA 1.337 57.310 56.048 -0.125 0.000 1.332 145 H CB -0.043 29.637 29.762 -0.138 0.000 1.386 145 H HN 0.267 nan 8.280 nan 0.000 0.516 146 K N -0.330 120.040 120.400 -0.049 0.000 2.025 146 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 146 K C 2.167 178.839 176.600 0.119 0.000 1.049 146 K CA 1.101 57.377 56.287 -0.019 0.000 0.933 146 K CB -0.105 32.325 32.500 -0.117 0.000 0.714 146 K HN 0.233 nan 8.250 nan 0.000 0.438 147 W N 2.175 123.388 121.300 -0.145 0.000 2.374 147 W HA -0.100 4.559 4.660 -0.001 0.000 0.288 147 W C 1.749 178.298 176.519 0.051 0.000 1.218 147 W CA 0.768 58.030 57.345 -0.138 0.000 1.245 147 W CB -0.627 28.537 29.460 -0.493 0.000 1.126 147 W HN 0.250 nan 8.180 nan 0.000 0.545 148 E N -0.523 119.855 120.200 0.298 0.000 2.072 148 E HA -0.195 4.154 4.350 -0.001 0.000 0.191 148 E C 2.077 178.788 176.600 0.185 0.000 0.985 148 E CA 0.891 57.460 56.400 0.282 0.000 0.801 148 E CB -0.315 29.530 29.700 0.242 0.000 0.750 148 E HN 0.149 nan 8.360 nan 0.000 0.452 149 Q N -0.077 119.808 119.800 0.142 0.000 2.224 149 Q HA -0.039 4.301 4.340 -0.001 0.000 0.203 149 Q C 1.789 177.848 176.000 0.098 0.000 0.970 149 Q CA 1.161 57.022 55.803 0.096 0.000 0.865 149 Q CB 0.071 28.849 28.738 0.066 0.000 0.922 149 Q HN 0.226 nan 8.270 nan 0.000 0.445 150 A N -0.731 122.167 122.820 0.130 0.000 2.275 150 A HA 0.373 4.692 4.320 -0.001 0.000 0.212 150 A C 1.320 178.967 177.584 0.106 0.000 1.201 150 A CA 0.727 52.829 52.037 0.108 0.000 0.843 150 A CB 0.006 19.077 19.000 0.119 0.000 0.873 150 A HN 0.344 nan 8.150 nan 0.000 0.492 151 G N 0.252 109.137 108.800 0.141 0.000 2.221 151 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.265 151 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.265 151 G C 0.623 175.608 174.900 0.142 0.000 1.041 151 G CA 0.973 46.154 45.100 0.136 0.000 0.807 151 G HN 0.536 nan 8.290 nan 0.000 0.502 152 E N 0.431 120.739 120.200 0.181 0.000 2.085 152 E HA 0.000 4.350 4.350 -0.001 0.000 0.194 152 E C 2.714 179.467 176.600 0.255 0.000 0.994 152 E CA 2.543 59.007 56.400 0.106 0.000 0.801 152 E CB -0.672 28.936 29.700 -0.153 0.000 0.743 152 E HN 1.073 nan 8.360 nan 0.000 0.453 153 A N 0.412 123.484 122.820 0.420 0.000 1.908 153 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 153 A C 2.070 179.669 177.584 0.025 0.000 1.181 153 A CA 1.972 54.075 52.037 0.110 0.000 0.627 153 A CB -0.701 18.236 19.000 -0.104 0.000 0.818 153 A HN 0.310 nan 8.150 nan 0.000 0.445 154 E N -0.629 119.606 120.200 0.059 0.000 2.077 154 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 154 E C 2.186 178.812 176.600 0.044 0.000 0.989 154 E CA 1.415 57.837 56.400 0.036 0.000 0.800 154 E CB -0.247 29.480 29.700 0.044 0.000 0.746 154 E HN 0.642 nan 8.360 nan 0.000 0.452 155 R N 0.228 120.761 120.500 0.055 0.000 2.092 155 R HA -0.104 4.236 4.340 -0.001 0.000 0.231 155 R C 2.007 178.354 176.300 0.079 0.000 1.119 155 R CA 0.895 57.027 56.100 0.052 0.000 0.970 155 R CB -0.193 30.122 30.300 0.025 0.000 0.864 155 R HN 0.183 nan 8.270 nan 0.000 0.440 156 L N 1.147 122.416 121.223 0.077 0.000 2.217 156 L HA -0.031 4.309 4.340 -0.001 0.000 0.211 156 L C 2.347 179.296 176.870 0.131 0.000 1.107 156 L CA 1.577 56.487 54.840 0.116 0.000 0.783 156 L CB -0.499 41.624 42.059 0.108 0.000 0.919 156 L HN 0.117 nan 8.230 nan 0.000 0.442 157 R N -0.894 119.638 120.500 0.053 0.000 2.115 157 R HA -0.027 4.312 4.340 -0.001 0.000 0.226 157 R C 2.114 178.435 176.300 0.034 0.000 1.100 157 R CA 1.072 57.184 56.100 0.020 0.000 0.980 157 R CB -0.160 30.128 30.300 -0.020 0.000 0.875 157 R HN 0.388 nan 8.270 nan 0.000 0.445 158 A N 0.043 122.898 122.820 0.059 0.000 1.930 158 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 158 A C 1.921 179.551 177.584 0.078 0.000 1.175 158 A CA 1.098 53.167 52.037 0.054 0.000 0.627 158 A CB -0.712 18.324 19.000 0.060 0.000 0.815 158 A HN 0.611 nan 8.150 nan 0.000 0.443 159 Y N 0.531 120.843 120.300 0.019 0.000 2.163 159 Y HA -0.111 4.439 4.550 -0.001 0.000 0.288 159 Y C 1.885 177.812 175.900 0.045 0.000 1.136 159 Y CA 1.764 59.888 58.100 0.040 0.000 1.147 159 Y CB -0.385 38.099 38.460 0.039 0.000 0.987 159 Y HN 0.187 nan 8.280 nan 0.000 0.509 160 L N 0.222 121.378 121.223 -0.111 0.000 2.017 160 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 160 L C 2.310 179.071 176.870 -0.183 0.000 1.073 160 L CA 1.984 56.700 54.840 -0.206 0.000 0.745 160 L CB -0.564 41.467 42.059 -0.046 0.000 0.894 160 L HN 0.297 nan 8.230 nan 0.000 0.432 161 E N -0.549 119.589 120.200 -0.103 0.000 2.285 161 E HA -0.056 4.294 4.350 -0.001 0.000 0.194 161 E C 1.788 178.336 176.600 -0.088 0.000 0.997 161 E CA 0.722 57.073 56.400 -0.083 0.000 0.845 161 E CB 0.057 29.727 29.700 -0.050 0.000 0.782 161 E HN 0.572 nan 8.360 nan 0.000 0.491 162 G N 0.523 109.265 108.800 -0.097 0.000 2.495 162 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.219 162 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.219 162 G C 1.428 176.267 174.900 -0.101 0.000 1.875 162 G CA 0.374 45.427 45.100 -0.079 0.000 0.757 162 G HN 0.025 nan 8.290 nan 0.000 0.682 163 T N 0.636 115.146 114.554 -0.074 0.000 2.597 163 T HA -0.280 4.069 4.350 -0.001 0.000 0.267 163 T C 2.316 177.003 174.700 -0.022 0.000 1.053 163 T CA 1.842 63.953 62.100 0.019 0.000 1.165 163 T CB -0.759 68.215 68.868 0.176 0.000 0.863 163 T HN 0.369 nan 8.240 nan 0.000 0.427 164 c N 1.042 119.360 118.600 -0.470 0.000 2.393 164 c HA -0.090 4.480 4.570 -0.001 0.000 0.276 164 c C 2.811 176.875 174.090 -0.043 0.000 1.215 164 c CA 0.951 57.096 56.329 -0.307 0.000 1.743 164 c CB -1.281 40.886 42.510 -0.572 0.000 2.044 164 c HN 0.424 nan 8.230 nan 0.000 0.464 165 V N 0.662 120.508 119.914 -0.113 0.000 2.392 165 V HA -0.212 3.907 4.120 -0.001 0.000 0.249 165 V C 2.407 178.456 176.094 -0.074 0.000 1.059 165 V CA 2.463 64.722 62.300 -0.069 0.000 1.051 165 V CB -0.760 31.010 31.823 -0.087 0.000 0.658 165 V HN 0.629 nan 8.190 nan 0.000 0.455 166 E N -1.444 118.687 120.200 -0.116 0.000 2.106 166 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 166 E C 2.042 178.432 176.600 -0.349 0.000 0.984 166 E CA 1.467 57.727 56.400 -0.233 0.000 0.806 166 E CB -0.177 29.346 29.700 -0.296 0.000 0.750 166 E HN 0.729 nan 8.360 nan 0.000 0.458 167 W N 0.599 121.782 121.300 -0.195 0.000 2.418 167 W HA -0.069 4.590 4.660 -0.001 0.000 0.292 167 W C 2.105 178.273 176.519 -0.585 0.000 1.213 167 W CA 0.005 57.081 57.345 -0.448 0.000 1.283 167 W CB -0.300 29.010 29.460 -0.249 0.000 1.119 167 W HN 0.111 nan 8.180 nan 0.000 0.542 168 L N 1.187 122.445 121.223 0.057 0.000 2.012 168 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 168 L C 2.289 179.151 176.870 -0.012 0.000 1.073 168 L CA 1.930 56.856 54.840 0.144 0.000 0.748 168 L CB -0.863 41.278 42.059 0.137 0.000 0.891 168 L HN -0.059 nan 8.230 nan 0.000 0.431 169 R N -0.964 119.482 120.500 -0.091 0.000 2.081 169 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 169 R C 2.467 178.670 176.300 -0.162 0.000 1.131 169 R CA 1.608 57.637 56.100 -0.119 0.000 0.960 169 R CB -0.455 29.768 30.300 -0.129 0.000 0.856 169 R HN 0.390 nan 8.270 nan 0.000 0.436 170 R N 0.076 120.424 120.500 -0.253 0.000 2.075 170 R HA -0.162 4.177 4.340 -0.001 0.000 0.232 170 R C 1.726 177.956 176.300 -0.118 0.000 1.126 170 R CA 1.477 57.426 56.100 -0.252 0.000 0.963 170 R CB -0.159 29.889 30.300 -0.419 0.000 0.858 170 R HN 0.194 nan 8.270 nan 0.000 0.435 171 Y N 0.979 121.290 120.300 0.018 0.000 2.145 171 Y HA -0.160 4.390 4.550 -0.001 0.000 0.286 171 Y C 2.209 177.879 175.900 -0.384 0.000 1.145 171 Y CA 1.002 59.066 58.100 -0.059 0.000 1.148 171 Y CB -0.669 37.760 38.460 -0.051 0.000 0.981 171 Y HN 0.022 nan 8.280 nan 0.000 0.507 172 L N -0.057 121.063 121.223 -0.172 0.000 2.083 172 L HA -0.242 4.097 4.340 -0.001 0.000 0.209 172 L C 2.545 179.246 176.870 -0.283 0.000 1.083 172 L CA 1.670 56.320 54.840 -0.317 0.000 0.752 172 L CB -0.518 41.369 42.059 -0.286 0.000 0.899 172 L HN 0.157 nan 8.230 nan 0.000 0.433 173 K N 0.321 120.611 120.400 -0.185 0.000 1.985 173 K HA -0.178 4.141 4.320 -0.001 0.000 0.210 173 K C 1.936 178.461 176.600 -0.124 0.000 1.047 173 K CA 1.771 57.976 56.287 -0.136 0.000 0.932 173 K CB 0.004 32.442 32.500 -0.103 0.000 0.716 173 K HN 0.235 nan 8.250 nan 0.000 0.439 174 N N -0.100 118.551 118.700 -0.082 0.000 2.223 174 N HA -0.086 4.653 4.740 -0.001 0.000 0.185 174 N C 1.261 176.723 175.510 -0.080 0.000 1.016 174 N CA 1.409 54.462 53.050 0.006 0.000 0.863 174 N CB -0.204 38.392 38.487 0.182 0.000 0.983 174 N HN 0.367 nan 8.380 nan 0.000 0.429 175 G N 0.377 108.901 108.800 -0.461 0.000 3.707 175 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.286 175 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.286 175 G C 0.884 175.421 174.900 -0.604 0.000 1.112 175 G CA -0.332 44.241 45.100 -0.877 0.000 0.861 175 G HN 0.275 nan 8.290 nan 0.000 0.534 176 N N 1.722 120.224 118.700 -0.331 0.000 2.149 176 N HA -0.157 4.582 4.740 -0.001 0.000 0.188 176 N C 2.122 177.540 175.510 -0.153 0.000 1.019 176 N CA 1.574 54.489 53.050 -0.224 0.000 0.857 176 N CB -0.591 37.812 38.487 -0.139 0.000 0.997 176 N HN 0.203 nan 8.380 nan 0.000 0.426 177 A N -0.387 122.365 122.820 -0.114 0.000 1.978 177 A HA -0.121 4.199 4.320 -0.001 0.000 0.220 177 A C 2.241 179.790 177.584 -0.058 0.000 1.170 177 A CA 2.095 54.101 52.037 -0.052 0.000 0.636 177 A CB -1.021 17.972 19.000 -0.011 0.000 0.810 177 A HN 0.455 nan 8.150 nan 0.000 0.448 178 T N -0.370 114.114 114.554 -0.117 0.000 2.904 178 T HA 0.130 4.480 4.350 -0.001 0.000 0.243 178 T C 1.832 176.442 174.700 -0.149 0.000 1.024 178 T CA 0.957 62.992 62.100 -0.107 0.000 1.158 178 T CB -0.332 68.538 68.868 0.003 0.000 0.867 178 T HN 0.309 nan 8.240 nan 0.000 0.429 179 L N 1.055 122.149 121.223 -0.217 0.000 2.083 179 L HA 0.035 4.374 4.340 -0.001 0.000 0.209 179 L C 1.991 178.898 176.870 0.062 0.000 1.083 179 L CA 1.158 55.944 54.840 -0.090 0.000 0.752 179 L CB -0.560 41.323 42.059 -0.293 0.000 0.899 179 L HN 0.229 nan 8.230 nan 0.000 0.433 180 L N -0.017 121.196 121.223 -0.017 0.000 2.611 180 L HA 0.093 4.433 4.340 -0.001 0.000 0.229 180 L C 1.292 178.234 176.870 0.120 0.000 1.137 180 L CA -0.248 54.633 54.840 0.068 0.000 0.901 180 L CB -0.526 41.531 42.059 -0.003 0.000 1.098 180 L HN 0.333 nan 8.230 nan 0.000 0.456 181 R N -0.118 120.456 120.500 0.123 0.000 2.637 181 R HA 0.307 4.647 4.340 -0.001 0.000 0.269 181 R C -0.728 175.737 176.300 0.275 0.000 1.089 181 R CA -0.149 56.037 56.100 0.143 0.000 1.177 181 R CB 0.532 30.877 30.300 0.075 0.000 1.091 181 R HN -0.197 nan 8.270 nan 0.000 0.540 182 T N 1.639 116.341 114.554 0.246 0.000 3.008 182 T HA 0.171 4.520 4.350 -0.001 0.000 0.328 182 T C -1.524 173.359 174.700 0.304 0.000 1.020 182 T CA -0.723 61.564 62.100 0.312 0.000 1.043 182 T CB 0.963 69.963 68.868 0.221 0.000 1.010 182 T HN 0.502 nan 8.240 nan 0.000 0.466 183 D N 2.328 122.960 120.400 0.385 0.000 2.280 183 D HA 0.288 4.928 4.640 -0.001 0.000 0.243 183 D C 0.110 176.568 176.300 0.263 0.000 1.129 183 D CA -0.088 54.084 54.000 0.287 0.000 0.848 183 D CB 1.379 42.343 40.800 0.274 0.000 1.107 183 D HN 0.286 nan 8.370 nan 0.000 0.471 184 S N 3.007 118.818 115.700 0.186 0.000 2.549 184 S HA 0.228 4.697 4.470 -0.001 0.000 0.279 184 S C -2.174 172.479 174.600 0.088 0.000 1.321 184 S CA -0.925 57.352 58.200 0.128 0.000 1.054 184 S CB 0.724 63.993 63.200 0.114 0.000 0.899 184 S HN 0.252 nan 8.310 nan 0.000 0.497 185 P HA 0.185 nan 4.420 nan 0.000 0.271 185 P C -0.562 176.800 177.300 0.103 0.000 1.216 185 P CA -0.166 62.978 63.100 0.075 0.000 0.776 185 P CB 0.445 32.057 31.700 -0.147 0.000 0.881 186 K N 2.113 122.613 120.400 0.168 0.000 2.265 186 K HA 0.679 4.999 4.320 -0.001 0.000 0.267 186 K C -0.702 176.024 176.600 0.210 0.000 0.994 186 K CA -0.536 55.841 56.287 0.149 0.000 0.860 186 K CB 1.319 33.901 32.500 0.137 0.000 1.099 186 K HN 0.478 nan 8.250 nan 0.000 0.448 187 A N 3.332 126.256 122.820 0.173 0.000 2.330 187 A HA 0.697 5.016 4.320 -0.001 0.000 0.329 187 A C -1.058 176.698 177.584 0.286 0.000 1.135 187 A CA -0.524 51.634 52.037 0.203 0.000 0.817 187 A CB 0.880 19.922 19.000 0.071 0.000 1.269 187 A HN 0.959 nan 8.150 nan 0.000 0.469 188 H N -1.829 117.338 119.070 0.161 0.000 2.987 188 H HA 0.617 5.173 4.556 -0.001 0.000 0.316 188 H C -2.320 173.169 175.328 0.268 0.000 1.380 188 H CA -0.787 55.357 56.048 0.160 0.000 1.160 188 H CB 0.539 30.364 29.762 0.105 0.000 1.865 188 H HN 0.562 nan 8.280 nan 0.000 0.521 189 V N 1.767 121.864 119.914 0.306 0.000 2.604 189 V HA 0.478 4.598 4.120 -0.001 0.000 0.305 189 V C 0.306 176.646 176.094 0.411 0.000 1.043 189 V CA -0.273 62.236 62.300 0.348 0.000 0.888 189 V CB 1.663 33.743 31.823 0.429 0.000 0.995 189 V HN 1.050 nan 8.190 nan 0.000 0.429 190 T N 0.066 114.803 114.554 0.304 0.000 2.918 190 T HA 0.581 4.931 4.350 -0.001 0.000 0.286 190 T C -0.748 173.858 174.700 -0.157 0.000 1.026 190 T CA -0.619 61.565 62.100 0.141 0.000 1.031 190 T CB 1.889 70.817 68.868 0.100 0.000 1.046 190 T HN 0.765 nan 8.240 nan 0.000 0.479 191 H N 1.160 119.910 119.070 -0.533 0.000 2.529 191 H HA 0.398 4.954 4.556 -0.001 0.000 0.348 191 H C -1.289 173.548 175.328 -0.818 0.000 1.079 191 H CA -0.525 55.020 56.048 -0.838 0.000 1.198 191 H CB 1.229 30.142 29.762 -1.415 0.000 1.521 191 H HN 0.729 nan 8.280 nan 0.000 0.514 192 H N 2.497 121.227 119.070 -0.567 0.000 2.782 192 H HA 0.137 4.692 4.556 -0.001 0.000 0.347 192 H C -0.146 174.922 175.328 -0.434 0.000 1.038 192 H CA -0.599 55.246 56.048 -0.338 0.000 1.255 192 H CB 1.899 31.526 29.762 -0.225 0.000 1.623 192 H HN 0.658 nan 8.280 nan 0.000 0.525 193 S N 3.873 119.506 115.700 -0.113 0.000 2.576 193 S HA 0.560 5.030 4.470 -0.001 0.000 0.276 193 S C 0.313 174.852 174.600 -0.102 0.000 1.339 193 S CA -0.686 57.443 58.200 -0.119 0.000 1.039 193 S CB 1.432 64.622 63.200 -0.018 0.000 0.902 193 S HN 0.564 nan 8.310 nan 0.000 0.516 194 R N 1.129 121.562 120.500 -0.112 0.000 2.888 194 R HA 0.588 4.928 4.340 -0.001 0.000 0.266 194 R C -3.048 173.212 176.300 -0.066 0.000 1.020 194 R CA -2.325 53.720 56.100 -0.092 0.000 0.963 194 R CB 0.520 30.751 30.300 -0.114 0.000 1.197 194 R HN 0.398 nan 8.270 nan 0.000 0.481 195 P HA 0.053 nan 4.420 nan 0.000 0.271 195 P C -1.073 176.203 177.300 -0.039 0.000 1.216 195 P CA 0.041 63.117 63.100 -0.039 0.000 0.776 195 P CB 0.439 32.120 31.700 -0.033 0.000 0.881 196 E N 1.489 121.671 120.200 -0.029 0.000 2.346 196 E HA -0.193 4.157 4.350 -0.001 0.000 0.200 196 E C -0.798 175.784 176.600 -0.030 0.000 1.331 196 E CA 0.082 56.467 56.400 -0.025 0.000 0.668 196 E CB -2.009 27.677 29.700 -0.024 0.000 1.157 196 E HN 0.638 nan 8.360 nan 0.000 0.393 197 D N -0.038 120.346 120.400 -0.027 0.000 2.713 197 D HA -0.232 4.407 4.640 -0.001 0.000 0.231 197 D C -0.379 175.892 176.300 -0.049 0.000 1.173 197 D CA 1.796 55.780 54.000 -0.027 0.000 0.628 197 D CB -0.410 40.384 40.800 -0.010 0.000 1.033 197 D HN 0.394 nan 8.370 nan 0.000 0.419 198 K N -0.541 119.812 120.400 -0.078 0.000 2.375 198 K HA 0.740 5.059 4.320 -0.001 0.000 0.249 198 K C -0.424 176.067 176.600 -0.182 0.000 0.942 198 K CA -1.152 55.062 56.287 -0.121 0.000 0.806 198 K CB 2.811 35.246 32.500 -0.108 0.000 1.227 198 K HN 0.015 nan 8.250 nan 0.000 0.430 199 V N -1.716 118.036 119.914 -0.270 0.000 2.962 199 V HA 0.594 4.714 4.120 -0.001 0.000 0.313 199 V C -0.668 175.163 176.094 -0.438 0.000 1.099 199 V CA -0.591 61.460 62.300 -0.415 0.000 0.971 199 V CB 2.017 33.450 31.823 -0.650 0.000 1.028 199 V HN 0.679 nan 8.190 nan 0.000 0.430 200 T N 5.410 119.708 114.554 -0.427 0.000 2.767 200 T HA 0.627 4.976 4.350 -0.001 0.000 0.288 200 T C -0.303 174.134 174.700 -0.438 0.000 0.963 200 T CA -0.144 61.744 62.100 -0.353 0.000 1.019 200 T CB 0.601 69.355 68.868 -0.190 0.000 0.923 200 T HN 0.621 nan 8.240 nan 0.000 0.468 201 L N 3.785 124.723 121.223 -0.475 0.000 2.296 201 L HA 0.630 4.969 4.340 -0.001 0.000 0.286 201 L C 0.214 176.986 176.870 -0.164 0.000 1.023 201 L CA -0.874 53.721 54.840 -0.410 0.000 0.812 201 L CB 1.586 43.264 42.059 -0.634 0.000 1.223 201 L HN 0.427 nan 8.230 nan 0.000 0.421 202 R N 2.431 122.964 120.500 0.055 0.000 2.480 202 R HA 0.442 4.782 4.340 -0.001 0.000 0.306 202 R C -1.307 175.164 176.300 0.284 0.000 0.958 202 R CA -0.298 55.881 56.100 0.133 0.000 0.861 202 R CB 1.585 31.830 30.300 -0.091 0.000 1.171 202 R HN 0.689 nan 8.270 nan 0.000 0.445 203 c N 6.345 125.136 118.600 0.317 0.000 2.295 203 c HA 0.614 5.183 4.570 -0.001 0.000 0.331 203 c C -1.188 172.902 174.090 0.001 0.000 1.280 203 c CA -0.575 55.838 56.329 0.140 0.000 1.746 203 c CB -0.456 41.990 42.510 -0.106 0.000 2.328 203 c HN 0.899 nan 8.230 nan 0.000 0.521 204 W N 4.202 125.445 121.300 -0.094 0.000 2.573 204 W HA 0.625 5.284 4.660 -0.001 0.000 0.326 204 W C -0.113 176.426 176.519 0.032 0.000 1.049 204 W CA -0.420 56.902 57.345 -0.038 0.000 1.220 204 W CB 1.508 30.789 29.460 -0.299 0.000 1.373 204 W HN 0.908 nan 8.180 nan 0.000 0.507 205 A N 4.815 127.868 122.820 0.389 0.000 2.291 205 A HA 0.876 5.195 4.320 -0.001 0.000 0.311 205 A C -1.213 176.721 177.584 0.584 0.000 1.224 205 A CA -0.587 51.656 52.037 0.342 0.000 0.821 205 A CB 0.373 19.447 19.000 0.124 0.000 1.172 205 A HN 0.676 nan 8.150 nan 0.000 0.494 206 L N 1.326 122.841 121.223 0.487 0.000 2.341 206 L HA 0.781 5.120 4.340 -0.001 0.000 0.267 206 L C 1.159 178.201 176.870 0.287 0.000 1.009 206 L CA -0.555 54.515 54.840 0.383 0.000 0.819 206 L CB 1.774 44.007 42.059 0.289 0.000 1.323 206 L HN 1.121 nan 8.230 nan 0.000 0.425 207 G N 1.490 110.350 108.800 0.100 0.000 2.283 207 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.280 207 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.280 207 G C -0.284 174.685 174.900 0.115 0.000 1.029 207 G CA 0.694 45.825 45.100 0.052 0.000 0.840 207 G HN 0.600 nan 8.290 nan 0.000 0.505 208 F N -1.707 118.313 119.950 0.117 0.000 2.440 208 F HA 0.875 5.402 4.527 -0.001 0.000 0.328 208 F C -0.220 175.765 175.800 0.308 0.000 1.070 208 F CA -2.763 55.265 58.000 0.046 0.000 1.011 208 F CB 1.228 40.038 39.000 -0.315 0.000 1.226 208 F HN 0.136 nan 8.300 nan 0.000 0.491 209 Y N 2.452 123.033 120.300 0.469 0.000 2.480 209 Y HA 0.446 4.995 4.550 -0.001 0.000 0.329 209 Y C -2.853 173.363 175.900 0.527 0.000 1.127 209 Y CA -2.300 56.095 58.100 0.492 0.000 1.037 209 Y CB 2.330 40.994 38.460 0.339 0.000 1.320 209 Y HN 0.534 nan 8.280 nan 0.000 0.446 210 P HA 0.164 nan 4.420 nan 0.000 0.286 210 P C -0.016 177.183 177.300 -0.169 0.000 1.293 210 P CA 0.580 63.197 63.100 -0.805 0.000 0.770 210 P CB 0.889 32.231 31.700 -0.596 0.000 1.206 211 A N -0.317 122.176 122.820 -0.546 0.000 1.908 211 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 211 A C 1.027 178.589 177.584 -0.037 0.000 1.181 211 A CA 1.559 53.261 52.037 -0.559 0.000 0.627 211 A CB -1.668 16.660 19.000 -1.120 0.000 0.818 211 A HN 0.638 nan 8.150 nan 0.000 0.445 212 D N -0.756 119.578 120.400 -0.110 0.000 2.531 212 D HA 0.319 4.958 4.640 -0.001 0.000 0.239 212 D C -0.350 175.945 176.300 -0.009 0.000 1.144 212 D CA 0.765 54.723 54.000 -0.071 0.000 0.869 212 D CB 0.097 40.825 40.800 -0.121 0.000 1.160 212 D HN 0.322 nan 8.370 nan 0.000 0.484 213 I N 1.717 122.267 120.570 -0.033 0.000 3.066 213 I HA 0.337 4.507 4.170 -0.001 0.000 0.307 213 I C -1.366 174.720 176.117 -0.052 0.000 1.366 213 I CA -0.438 60.820 61.300 -0.070 0.000 0.972 213 I CB 2.223 40.005 38.000 -0.364 0.000 1.307 213 I HN 0.290 nan 8.210 nan 0.000 0.470 214 T N 5.653 120.205 114.554 -0.003 0.000 2.881 214 T HA 0.574 4.924 4.350 -0.001 0.000 0.290 214 T C -1.004 173.751 174.700 0.092 0.000 1.000 214 T CA -0.416 61.712 62.100 0.047 0.000 0.978 214 T CB 1.477 70.381 68.868 0.060 0.000 0.997 214 T HN 0.287 nan 8.240 nan 0.000 0.443 215 L N 3.716 124.962 121.223 0.038 0.000 2.349 215 L HA 0.706 5.046 4.340 -0.001 0.000 0.278 215 L C 0.082 176.969 176.870 0.027 0.000 0.996 215 L CA -0.705 54.132 54.840 -0.004 0.000 0.825 215 L CB 1.896 43.924 42.059 -0.050 0.000 1.243 215 L HN 0.814 nan 8.230 nan 0.000 0.412 216 T N -1.786 112.787 114.554 0.032 0.000 2.912 216 T HA 0.510 4.859 4.350 -0.001 0.000 0.299 216 T C -1.237 173.486 174.700 0.039 0.000 1.052 216 T CA -0.645 61.515 62.100 0.101 0.000 0.996 216 T CB 1.261 70.246 68.868 0.195 0.000 1.070 216 T HN 0.363 nan 8.240 nan 0.000 0.465 217 W N 1.453 122.864 121.300 0.184 0.000 2.469 217 W HA 0.609 5.269 4.660 -0.001 0.000 0.320 217 W C 0.368 177.023 176.519 0.226 0.000 1.086 217 W CA -0.452 57.017 57.345 0.206 0.000 1.211 217 W CB 1.758 31.330 29.460 0.186 0.000 1.298 217 W HN 0.682 nan 8.180 nan 0.000 0.525 218 Q N 2.175 122.305 119.800 0.549 0.000 2.413 218 Q HA 0.663 5.003 4.340 -0.001 0.000 0.276 218 Q C -1.697 174.426 176.000 0.205 0.000 1.099 218 Q CA -1.364 54.646 55.803 0.345 0.000 0.814 218 Q CB 2.737 31.672 28.738 0.328 0.000 1.379 218 Q HN 0.350 nan 8.270 nan 0.000 0.436 219 L N 2.731 123.970 121.223 0.026 0.000 2.504 219 L HA 0.439 4.779 4.340 -0.001 0.000 0.265 219 L C -1.227 175.582 176.870 -0.101 0.000 0.975 219 L CA -0.002 54.715 54.840 -0.205 0.000 0.864 219 L CB 1.114 42.924 42.059 -0.415 0.000 1.212 219 L HN 0.692 nan 8.230 nan 0.000 0.416 220 N N 4.058 122.718 118.700 -0.067 0.000 2.754 220 N HA -0.197 4.542 4.740 -0.001 0.000 0.248 220 N C 0.958 176.462 175.510 -0.010 0.000 1.093 220 N CA 1.348 54.371 53.050 -0.046 0.000 0.699 220 N CB -1.212 37.223 38.487 -0.087 0.000 1.016 220 N HN 1.331 nan 8.380 nan 0.000 0.552 221 G N -0.640 108.175 108.800 0.024 0.000 2.253 221 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.251 221 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.251 221 G C -0.099 174.809 174.900 0.014 0.000 0.998 221 G CA 0.807 45.919 45.100 0.021 0.000 0.621 221 G HN 0.790 nan 8.290 nan 0.000 0.524 222 E N 0.811 121.023 120.200 0.019 0.000 2.248 222 E HA 0.700 5.050 4.350 -0.001 0.000 0.272 222 E C -0.241 176.398 176.600 0.065 0.000 1.008 222 E CA -0.876 55.540 56.400 0.026 0.000 0.856 222 E CB 1.564 31.272 29.700 0.014 0.000 1.120 222 E HN 0.433 nan 8.360 nan 0.000 0.397 223 E N 1.269 121.510 120.200 0.068 0.000 2.318 223 E HA 0.236 4.586 4.350 -0.001 0.000 0.265 223 E C -0.192 176.482 176.600 0.124 0.000 1.069 223 E CA -0.505 55.962 56.400 0.112 0.000 0.893 223 E CB 1.046 30.795 29.700 0.081 0.000 1.076 223 E HN 0.465 nan 8.360 nan 0.000 0.414 224 L N 2.892 124.222 121.223 0.178 0.000 3.255 224 L HA 0.193 4.532 4.340 -0.001 0.000 0.293 224 L C 0.817 177.776 176.870 0.148 0.000 1.302 224 L CA -0.248 54.691 54.840 0.165 0.000 0.977 224 L CB 0.239 42.430 42.059 0.220 0.000 1.390 224 L HN 0.530 nan 8.230 nan 0.000 0.588 225 I N 0.425 121.065 120.570 0.117 0.000 2.657 225 I HA -0.277 3.893 4.170 -0.001 0.000 0.261 225 I C 2.544 178.700 176.117 0.066 0.000 1.212 225 I CA 1.491 62.846 61.300 0.091 0.000 1.453 225 I CB -0.273 37.761 38.000 0.057 0.000 1.092 225 I HN 0.505 nan 8.210 nan 0.000 0.452 226 Q N 0.520 120.356 119.800 0.061 0.000 2.049 226 Q HA -0.176 4.163 4.340 -0.001 0.000 0.198 226 Q C 0.395 176.420 176.000 0.041 0.000 0.971 226 Q CA 1.742 57.570 55.803 0.043 0.000 0.833 226 Q CB 0.133 28.894 28.738 0.037 0.000 0.896 226 Q HN 0.495 nan 8.270 nan 0.000 0.434 227 D N 0.208 120.638 120.400 0.050 0.000 2.491 227 D HA 0.166 4.805 4.640 -0.001 0.000 0.228 227 D C -0.365 175.956 176.300 0.035 0.000 1.183 227 D CA 0.049 54.069 54.000 0.034 0.000 0.827 227 D CB 0.340 41.156 40.800 0.027 0.000 0.989 227 D HN 0.192 nan 8.370 nan 0.000 0.494 228 M N 1.162 120.801 119.600 0.065 0.000 2.300 228 M HA 0.295 4.775 4.480 -0.001 0.000 0.348 228 M C -0.698 175.648 176.300 0.077 0.000 1.151 228 M CA -0.552 54.806 55.300 0.096 0.000 1.046 228 M CB 1.875 34.581 32.600 0.178 0.000 1.647 228 M HN -0.141 nan 8.290 nan 0.000 0.451 229 E N 5.335 125.596 120.200 0.101 0.000 2.214 229 E HA 0.763 5.112 4.350 -0.001 0.000 0.274 229 E C -1.524 175.101 176.600 0.040 0.000 0.977 229 E CA -0.747 55.706 56.400 0.088 0.000 0.827 229 E CB 1.468 31.267 29.700 0.166 0.000 1.130 229 E HN 0.734 nan 8.360 nan 0.000 0.394 230 L N 0.409 121.495 121.223 -0.229 0.000 2.892 230 L HA 0.714 5.053 4.340 -0.001 0.000 0.269 230 L C -1.464 174.922 176.870 -0.806 0.000 1.058 230 L CA -1.110 53.363 54.840 -0.612 0.000 0.923 230 L CB 1.276 43.161 42.059 -0.290 0.000 1.518 230 L HN 0.392 nan 8.230 nan 0.000 0.402 231 V N -2.389 116.940 119.914 -0.974 0.000 2.823 231 V HA 0.567 4.686 4.120 -0.001 0.000 0.312 231 V C -0.226 175.649 176.094 -0.365 0.000 1.072 231 V CA -0.631 61.274 62.300 -0.660 0.000 0.937 231 V CB 1.709 33.065 31.823 -0.778 0.000 1.013 231 V HN 0.894 nan 8.190 nan 0.000 0.430 232 E N 1.793 121.869 120.200 -0.207 0.000 2.452 232 E HA 0.127 4.476 4.350 -0.001 0.000 0.261 232 E C 0.169 176.735 176.600 -0.057 0.000 0.987 232 E CA 0.208 56.543 56.400 -0.108 0.000 0.926 232 E CB 0.453 30.113 29.700 -0.066 0.000 0.934 232 E HN 0.828 nan 8.360 nan 0.000 0.452 233 T N 3.844 118.397 114.554 -0.002 0.000 2.939 233 T HA -0.015 4.334 4.350 -0.001 0.000 0.312 233 T C 0.303 175.092 174.700 0.148 0.000 1.064 233 T CA 0.543 62.709 62.100 0.109 0.000 1.136 233 T CB 0.105 69.055 68.868 0.137 0.000 1.035 233 T HN 0.449 nan 8.240 nan 0.000 0.538 234 R N 2.928 123.568 120.500 0.233 0.000 2.771 234 R HA 0.590 4.929 4.340 -0.001 0.000 0.274 234 R C -3.277 173.184 176.300 0.268 0.000 0.987 234 R CA -2.463 53.781 56.100 0.240 0.000 0.908 234 R CB 1.395 31.776 30.300 0.136 0.000 1.213 234 R HN 0.276 nan 8.270 nan 0.000 0.468 235 P HA 0.099 nan 4.420 nan 0.000 0.275 235 P C -0.354 176.841 177.300 -0.175 0.000 1.227 235 P CA -0.223 62.705 63.100 -0.286 0.000 0.781 235 P CB 1.621 33.206 31.700 -0.192 0.000 0.906 236 A N 2.205 124.873 122.820 -0.253 0.000 2.387 236 A HA 0.492 4.811 4.320 -0.001 0.000 0.234 236 A C 1.456 178.978 177.584 -0.104 0.000 1.253 236 A CA 0.498 52.464 52.037 -0.119 0.000 0.894 236 A CB -0.844 18.096 19.000 -0.099 0.000 0.963 236 A HN 0.680 nan 8.150 nan 0.000 0.508 237 G N 0.551 109.271 108.800 -0.135 0.000 2.176 237 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.232 237 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.232 237 G C 0.120 174.965 174.900 -0.093 0.000 0.986 237 G CA 0.627 45.670 45.100 -0.094 0.000 0.643 237 G HN 0.907 nan 8.290 nan 0.000 0.522 238 D N -1.106 119.224 120.400 -0.116 0.000 2.620 238 D HA 0.448 5.087 4.640 -0.001 0.000 0.260 238 D C 1.445 177.683 176.300 -0.104 0.000 1.367 238 D CA 0.435 54.381 54.000 -0.089 0.000 0.805 238 D CB -0.301 40.459 40.800 -0.066 0.000 1.096 238 D HN 1.522 nan 8.370 nan 0.000 0.488 239 G N 0.296 109.005 108.800 -0.152 0.000 2.179 239 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.260 239 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.260 239 G C 0.442 175.246 174.900 -0.161 0.000 0.977 239 G CA 0.627 45.645 45.100 -0.137 0.000 0.641 239 G HN 0.891 nan 8.290 nan 0.000 0.533 240 T N -1.964 112.429 114.554 -0.268 0.000 2.927 240 T HA 0.843 5.192 4.350 -0.001 0.000 0.286 240 T C -0.260 174.075 174.700 -0.610 0.000 1.040 240 T CA -0.919 61.069 62.100 -0.187 0.000 1.010 240 T CB 2.376 71.203 68.868 -0.067 0.000 1.177 240 T HN 0.423 nan 8.240 nan 0.000 0.546 241 F N 0.169 119.869 119.950 -0.418 0.000 2.654 241 F HA 0.707 5.233 4.527 -0.001 0.000 0.334 241 F C 0.129 175.373 175.800 -0.927 0.000 1.078 241 F CA -0.904 56.742 58.000 -0.590 0.000 0.986 241 F CB 2.152 40.836 39.000 -0.527 0.000 1.362 241 F HN 0.918 nan 8.300 nan 0.000 0.498 242 Q N 0.652 120.358 119.800 -0.156 0.000 2.511 242 Q HA 0.706 5.046 4.340 -0.001 0.000 0.289 242 Q C -1.903 174.350 176.000 0.422 0.000 1.021 242 Q CA -1.194 54.732 55.803 0.205 0.000 0.785 242 Q CB 3.534 32.446 28.738 0.291 0.000 1.472 242 Q HN 0.665 nan 8.270 nan 0.000 0.411 243 K N 0.933 121.632 120.400 0.498 0.000 2.587 243 K HA 0.520 4.839 4.320 -0.001 0.000 0.276 243 K C -2.022 174.681 176.600 0.171 0.000 0.956 243 K CA -0.579 55.854 56.287 0.243 0.000 0.857 243 K CB 1.859 34.496 32.500 0.229 0.000 1.431 243 K HN 0.832 nan 8.250 nan 0.000 0.420 244 W N 0.990 122.182 121.300 -0.181 0.000 3.107 244 W HA 0.819 5.478 4.660 -0.001 0.000 0.331 244 W C -2.008 174.374 176.519 -0.229 0.000 1.204 244 W CA -1.050 56.048 57.345 -0.412 0.000 1.184 244 W CB 1.416 30.185 29.460 -1.151 0.000 1.421 244 W HN 0.699 nan 8.180 nan 0.000 0.544 245 A N 2.284 125.308 122.820 0.340 0.000 2.398 245 A HA 0.724 5.044 4.320 -0.001 0.000 0.301 245 A C -0.812 177.158 177.584 0.643 0.000 1.041 245 A CA -0.437 51.829 52.037 0.383 0.000 0.711 245 A CB 1.641 20.779 19.000 0.231 0.000 1.240 245 A HN 0.941 nan 8.150 nan 0.000 0.420 246 S N 0.531 116.552 115.700 0.534 0.000 2.599 246 S HA 0.870 5.340 4.470 -0.001 0.000 0.294 246 S C -1.006 173.568 174.600 -0.042 0.000 1.094 246 S CA -0.675 57.672 58.200 0.245 0.000 0.931 246 S CB 1.662 64.946 63.200 0.140 0.000 1.093 246 S HN 2.000 nan 8.310 nan 0.000 0.488 247 V N 1.378 121.038 119.914 -0.422 0.000 2.971 247 V HA 0.646 4.766 4.120 -0.001 0.000 0.309 247 V C -1.408 174.408 176.094 -0.464 0.000 1.130 247 V CA -0.678 61.356 62.300 -0.443 0.000 0.964 247 V CB 2.239 33.675 31.823 -0.645 0.000 1.029 247 V HN 0.972 nan 8.190 nan 0.000 0.427 248 V N 6.519 126.241 119.914 -0.320 0.000 2.383 248 V HA 0.585 4.705 4.120 -0.001 0.000 0.275 248 V C 0.075 175.955 176.094 -0.356 0.000 1.036 248 V CA 0.036 62.152 62.300 -0.307 0.000 0.889 248 V CB 1.321 33.033 31.823 -0.185 0.000 0.985 248 V HN 0.904 nan 8.190 nan 0.000 0.459 249 V N 3.950 123.590 119.914 -0.456 0.000 3.046 249 V HA 0.783 4.902 4.120 -0.001 0.000 0.316 249 V C -2.879 173.059 176.094 -0.260 0.000 1.104 249 V CA -3.021 58.992 62.300 -0.479 0.000 1.006 249 V CB 2.210 33.433 31.823 -1.000 0.000 1.058 249 V HN 0.627 nan 8.190 nan 0.000 0.440 250 P HA 0.266 nan 4.420 nan 0.000 0.271 250 P C -0.443 176.833 177.300 -0.040 0.000 1.216 250 P CA -0.199 62.877 63.100 -0.040 0.000 0.771 250 P CB 0.494 32.223 31.700 0.047 0.000 0.864 251 L N 3.400 124.600 121.223 -0.038 0.000 2.514 251 L HA 0.236 4.575 4.340 -0.001 0.000 0.280 251 L C 1.516 178.405 176.870 0.032 0.000 1.223 251 L CA 1.956 56.788 54.840 -0.015 0.000 0.864 251 L CB -1.042 41.013 42.059 -0.007 0.000 1.118 251 L HN 0.786 nan 8.230 nan 0.000 0.494 252 G N 3.084 111.916 108.800 0.053 0.000 2.245 252 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.264 252 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.264 252 G C 0.992 175.922 174.900 0.050 0.000 0.985 252 G CA 0.653 45.789 45.100 0.061 0.000 0.625 252 G HN 0.753 nan 8.290 nan 0.000 0.536 253 K N 0.579 121.027 120.400 0.080 0.000 2.498 253 K HA 0.391 4.710 4.320 -0.001 0.000 0.207 253 K C 1.653 178.357 176.600 0.173 0.000 1.033 253 K CA 0.531 56.910 56.287 0.153 0.000 1.138 253 K CB 0.113 32.806 32.500 0.320 0.000 0.860 253 K HN 0.369 nan 8.250 nan 0.000 0.490 254 E N 0.908 121.159 120.200 0.086 0.000 2.051 254 E HA -0.261 4.088 4.350 -0.001 0.000 0.192 254 E C 1.597 178.335 176.600 0.229 0.000 0.991 254 E CA 1.743 58.224 56.400 0.135 0.000 0.799 254 E CB -0.006 29.817 29.700 0.205 0.000 0.748 254 E HN 0.463 nan 8.360 nan 0.000 0.449 255 Q N -0.218 119.617 119.800 0.059 0.000 2.376 255 Q HA -0.209 4.130 4.340 -0.001 0.000 0.211 255 Q C 0.784 176.809 176.000 0.042 0.000 0.986 255 Q CA 1.330 57.129 55.803 -0.006 0.000 0.886 255 Q CB -0.384 28.243 28.738 -0.185 0.000 0.927 255 Q HN 0.384 nan 8.270 nan 0.000 0.457 256 Y N -0.771 119.690 120.300 0.268 0.000 2.471 256 Y HA 0.214 4.764 4.550 -0.001 0.000 0.286 256 Y C -0.361 175.565 175.900 0.043 0.000 1.188 256 Y CA -0.667 57.508 58.100 0.126 0.000 1.286 256 Y CB 0.041 38.515 38.460 0.023 0.000 1.072 256 Y HN 0.055 nan 8.280 nan 0.000 0.517 257 Y N -0.205 120.269 120.300 0.291 0.000 2.364 257 Y HA 0.507 5.057 4.550 -0.001 0.000 0.340 257 Y C 0.397 176.576 175.900 0.465 0.000 0.975 257 Y CA -1.719 56.596 58.100 0.358 0.000 1.089 257 Y CB 1.542 40.142 38.460 0.232 0.000 1.192 257 Y HN -0.147 nan 8.280 nan 0.000 0.454 258 T N -0.954 113.911 114.554 0.519 0.000 2.887 258 T HA 0.507 4.856 4.350 -0.001 0.000 0.288 258 T C -0.785 173.771 174.700 -0.241 0.000 1.021 258 T CA -0.833 61.362 62.100 0.158 0.000 1.000 258 T CB 1.385 70.228 68.868 -0.042 0.000 1.034 258 T HN 0.759 nan 8.240 nan 0.000 0.467 259 c N 3.507 121.695 118.600 -0.687 0.000 2.350 259 c HA 0.614 5.184 4.570 -0.001 0.000 0.348 259 c C -0.529 173.062 174.090 -0.832 0.000 1.260 259 c CA -0.331 55.377 56.329 -1.035 0.000 1.966 259 c CB -0.687 41.179 42.510 -1.074 0.000 2.380 259 c HN 0.985 nan 8.230 nan 0.000 0.535 260 H N 4.181 123.024 119.070 -0.378 0.000 2.589 260 H HA 0.469 5.024 4.556 -0.001 0.000 0.335 260 H C -0.913 174.171 175.328 -0.406 0.000 1.019 260 H CA -0.244 55.586 56.048 -0.363 0.000 1.213 260 H CB 1.791 31.401 29.762 -0.253 0.000 1.472 260 H HN 0.512 nan 8.280 nan 0.000 0.508 261 V N 5.180 124.862 119.914 -0.387 0.000 2.378 261 V HA 0.225 4.345 4.120 -0.001 0.000 0.288 261 V C -0.821 175.051 176.094 -0.371 0.000 1.016 261 V CA -0.790 61.339 62.300 -0.286 0.000 0.840 261 V CB 0.482 32.187 31.823 -0.196 0.000 0.994 261 V HN 0.555 nan 8.190 nan 0.000 0.431 262 Y N 3.583 123.862 120.300 -0.035 0.000 2.352 262 Y HA 0.777 5.327 4.550 -0.001 0.000 0.339 262 Y C 0.025 175.927 175.900 0.002 0.000 0.992 262 Y CA -0.557 57.533 58.100 -0.016 0.000 1.100 262 Y CB 1.661 40.101 38.460 -0.033 0.000 1.192 262 Y HN 0.813 nan 8.280 nan 0.000 0.458 263 H N 0.976 120.064 119.070 0.029 0.000 3.094 263 H HA 0.161 4.716 4.556 -0.001 0.000 0.346 263 H C -0.293 175.040 175.328 0.008 0.000 1.238 263 H CA -0.903 55.125 56.048 -0.033 0.000 1.209 263 H CB 1.587 31.280 29.762 -0.115 0.000 1.911 263 H HN 0.696 nan 8.280 nan 0.000 0.540 264 Q N 2.397 121.877 119.800 -0.534 0.000 2.518 264 Q HA 0.097 4.436 4.340 -0.001 0.000 0.217 264 Q C 0.155 176.132 176.000 -0.038 0.000 0.974 264 Q CA 0.936 56.593 55.803 -0.244 0.000 0.971 264 Q CB 0.130 28.714 28.738 -0.257 0.000 0.988 264 Q HN 0.692 nan 8.270 nan 0.000 0.536 265 G N 0.455 109.399 108.800 0.240 0.000 3.079 265 G HA2 0.237 4.196 3.960 -0.001 0.000 0.233 265 G HA3 0.237 4.196 3.960 -0.001 0.000 0.233 265 G C 0.106 175.131 174.900 0.208 0.000 1.062 265 G CA -0.370 44.927 45.100 0.330 0.000 0.809 265 G HN 0.243 nan 8.290 nan 0.000 0.535 266 L N 1.509 122.836 121.223 0.173 0.000 2.313 266 L HA 0.314 4.654 4.340 -0.001 0.000 0.273 266 L C -1.703 175.207 176.870 0.068 0.000 1.028 266 L CA -1.712 53.187 54.840 0.097 0.000 0.871 266 L CB 2.189 44.291 42.059 0.072 0.000 1.242 266 L HN -0.120 nan 8.230 nan 0.000 0.434 267 P HA -0.134 nan 4.420 nan 0.000 0.220 267 P C -0.184 177.140 177.300 0.039 0.000 1.144 267 P CA 1.288 64.414 63.100 0.044 0.000 0.800 267 P CB 0.312 32.036 31.700 0.039 0.000 0.772 268 E N -0.967 119.253 120.200 0.034 0.000 2.291 268 E HA 0.223 4.572 4.350 -0.001 0.000 0.276 268 E C -2.581 174.016 176.600 -0.005 0.000 0.896 268 E CA -2.490 53.924 56.400 0.024 0.000 0.774 268 E CB 1.788 31.500 29.700 0.019 0.000 1.227 268 E HN -0.038 nan 8.360 nan 0.000 0.413 269 P HA -0.021 nan 4.420 nan 0.000 0.267 269 P C -0.365 176.841 177.300 -0.156 0.000 1.200 269 P CA 0.167 63.157 63.100 -0.182 0.000 0.772 269 P CB 0.780 32.187 31.700 -0.489 0.000 0.855 270 L N 1.913 123.028 121.223 -0.179 0.000 2.453 270 L HA 0.347 4.686 4.340 -0.001 0.000 0.261 270 L C 0.817 177.575 176.870 -0.188 0.000 1.179 270 L CA 0.235 54.993 54.840 -0.137 0.000 0.813 270 L CB 0.300 42.290 42.059 -0.115 0.000 1.110 270 L HN 0.387 nan 8.230 nan 0.000 0.466 271 T N 2.968 117.423 114.554 -0.166 0.000 3.186 271 T HA 0.577 4.926 4.350 -0.001 0.000 0.320 271 T C -0.800 173.784 174.700 -0.193 0.000 0.955 271 T CA -0.502 61.438 62.100 -0.268 0.000 1.030 271 T CB 1.016 69.798 68.868 -0.143 0.000 1.013 271 T HN 0.124 nan 8.240 nan 0.000 0.454 272 L N 2.597 123.681 121.223 -0.231 0.000 2.301 272 L HA 0.845 5.184 4.340 -0.001 0.000 0.264 272 L C 0.276 177.127 176.870 -0.031 0.000 1.016 272 L CA -1.091 53.693 54.840 -0.094 0.000 0.821 272 L CB 1.406 43.438 42.059 -0.044 0.000 1.346 272 L HN 0.628 nan 8.230 nan 0.000 0.429 273 R N -0.987 119.568 120.500 0.092 0.000 2.885 273 R HA 0.617 4.957 4.340 -0.001 0.000 0.260 273 R C -1.392 175.085 176.300 0.295 0.000 1.107 273 R CA -0.865 55.374 56.100 0.233 0.000 0.978 273 R CB 0.951 31.360 30.300 0.181 0.000 1.227 273 R HN 0.529 nan 8.270 nan 0.000 0.473 274 W N 0.000 121.395 121.300 0.159 0.000 2.388 274 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.415 57.345 0.117 0.000 1.226 274 W CB 0.000 29.539 29.460 0.132 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535