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 1n59_1_C 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 TLRWEP 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 0.000 174.638 174.900 -0.436 0.000 0.946 1 G CA 0.000 44.959 45.100 -0.236 0.000 0.502 2 P HA 0.546 nan 4.420 nan 0.000 0.279 2 P C -1.019 175.968 177.300 -0.521 0.000 1.282 2 P CA -0.163 62.744 63.100 -0.322 0.000 0.788 2 P CB 1.307 32.928 31.700 -0.132 0.000 1.139 3 H N -2.121 116.965 119.070 0.027 0.000 3.017 3 H HA 0.498 5.053 4.556 -0.001 0.000 0.346 3 H C -0.458 174.916 175.328 0.075 0.000 1.286 3 H CA -0.405 55.669 56.048 0.044 0.000 1.120 3 H CB 1.669 31.452 29.762 0.034 0.000 1.860 3 H HN 0.576 nan 8.280 nan 0.000 0.542 4 S N 0.670 116.521 115.700 0.253 0.000 2.607 4 S HA 0.616 5.086 4.470 -0.001 0.000 0.273 4 S C -1.667 173.053 174.600 0.201 0.000 1.148 4 S CA -0.880 57.452 58.200 0.218 0.000 0.833 4 S CB 2.452 65.795 63.200 0.238 0.000 1.130 4 S HN 0.362 nan 8.310 nan 0.000 0.470 5 L N 1.148 122.502 121.223 0.219 0.000 2.372 5 L HA 0.667 5.006 4.340 -0.001 0.000 0.274 5 L C -0.901 176.104 176.870 0.225 0.000 0.988 5 L CA -0.339 54.624 54.840 0.206 0.000 0.833 5 L CB 1.344 43.572 42.059 0.282 0.000 1.236 5 L HN 0.855 nan 8.230 nan 0.000 0.410 6 R N 4.394 124.979 120.500 0.141 0.000 2.534 6 R HA 0.516 4.855 4.340 -0.001 0.000 0.301 6 R C -1.667 174.531 176.300 -0.170 0.000 0.961 6 R CA -0.674 55.468 56.100 0.071 0.000 0.871 6 R CB 1.960 32.257 30.300 -0.005 0.000 1.170 6 R HN 0.483 nan 8.270 nan 0.000 0.446 7 Y N 2.127 122.437 120.300 0.017 0.000 2.328 7 Y HA 0.351 4.901 4.550 -0.001 0.000 0.337 7 Y C -0.578 175.241 175.900 -0.135 0.000 0.966 7 Y CA -0.603 57.524 58.100 0.045 0.000 1.136 7 Y CB 1.139 39.680 38.460 0.135 0.000 1.170 7 Y HN 0.428 nan 8.280 nan 0.000 0.470 8 F N 4.009 124.134 119.950 0.291 0.000 2.334 8 F HA 0.476 5.002 4.527 -0.001 0.000 0.367 8 F C -0.044 175.807 175.800 0.085 0.000 1.115 8 F CA -1.079 57.028 58.000 0.177 0.000 1.116 8 F CB 0.916 40.019 39.000 0.171 0.000 1.230 8 F HN 0.205 nan 8.300 nan 0.000 0.484 9 V N 0.710 120.712 119.914 0.147 0.000 2.513 9 V HA 0.879 4.998 4.120 -0.001 0.000 0.299 9 V C -0.392 175.571 176.094 -0.217 0.000 1.035 9 V CA -0.160 62.093 62.300 -0.079 0.000 0.889 9 V CB 1.697 33.502 31.823 -0.031 0.000 0.988 9 V HN 0.631 nan 8.190 nan 0.000 0.440 10 T N 3.894 118.233 114.554 -0.359 0.000 2.912 10 T HA 0.857 5.207 4.350 -0.001 0.000 0.299 10 T C -0.443 174.087 174.700 -0.284 0.000 1.052 10 T CA -0.047 61.892 62.100 -0.268 0.000 0.996 10 T CB 1.664 70.448 68.868 -0.140 0.000 1.070 10 T HN 1.472 nan 8.240 nan 0.000 0.465 11 A N 1.926 124.656 122.820 -0.151 0.000 2.374 11 A HA 0.850 5.169 4.320 -0.001 0.000 0.305 11 A C -0.658 176.967 177.584 0.069 0.000 1.053 11 A CA -0.851 51.213 52.037 0.046 0.000 0.726 11 A CB 1.221 20.297 19.000 0.128 0.000 1.229 11 A HN 1.224 nan 8.150 nan 0.000 0.431 12 V N 1.176 121.144 119.914 0.089 0.000 2.524 12 V HA 0.751 4.870 4.120 -0.001 0.000 0.297 12 V C 0.008 176.153 176.094 0.085 0.000 1.035 12 V CA -0.092 62.253 62.300 0.076 0.000 0.867 12 V CB 0.759 32.599 31.823 0.028 0.000 1.004 12 V HN 1.403 nan 8.190 nan 0.000 0.426 13 S N 4.986 120.750 115.700 0.107 0.000 2.572 13 S HA 0.580 5.049 4.470 -0.001 0.000 0.279 13 S C 0.270 174.896 174.600 0.043 0.000 1.341 13 S CA -0.324 57.933 58.200 0.095 0.000 1.043 13 S CB 0.542 63.826 63.200 0.140 0.000 0.887 13 S HN 1.351 nan 8.310 nan 0.000 0.516 14 R N 0.222 120.744 120.500 0.035 0.000 2.754 14 R HA 0.369 4.709 4.340 -0.001 0.000 0.255 14 R C -3.402 172.907 176.300 0.014 0.000 1.723 14 R CA -1.635 54.471 56.100 0.011 0.000 1.596 14 R CB -0.125 30.180 30.300 0.008 0.000 1.424 14 R HN 0.342 nan 8.270 nan 0.000 0.662 15 P HA -0.006 nan 4.420 nan 0.000 0.261 15 P C 0.965 178.272 177.300 0.010 0.000 1.173 15 P CA 1.873 64.985 63.100 0.019 0.000 0.760 15 P CB 0.855 32.568 31.700 0.021 0.000 0.783 16 G N 2.452 111.260 108.800 0.013 0.000 2.225 16 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.254 16 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.254 16 G C 0.563 175.467 174.900 0.007 0.000 0.988 16 G CA 0.149 45.255 45.100 0.009 0.000 0.625 16 G HN 0.512 nan 8.290 nan 0.000 0.527 17 L N 0.553 121.781 121.223 0.008 0.000 2.808 17 L HA 0.550 4.889 4.340 -0.001 0.000 0.246 17 L C 1.444 178.321 176.870 0.011 0.000 1.153 17 L CA 0.473 55.317 54.840 0.006 0.000 0.956 17 L CB 0.223 42.283 42.059 0.002 0.000 1.270 17 L HN 1.110 nan 8.230 nan 0.000 0.528 18 G N 0.123 108.932 108.800 0.016 0.000 2.409 18 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.421 18 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.421 18 G C -0.821 174.097 174.900 0.030 0.000 1.259 18 G CA -0.958 44.154 45.100 0.020 0.000 1.011 18 G HN -0.016 nan 8.290 nan 0.000 0.497 19 E N 1.132 121.352 120.200 0.035 0.000 2.415 19 E HA 0.322 4.671 4.350 -0.001 0.000 0.262 19 E C -1.837 174.800 176.600 0.062 0.000 1.038 19 E CA -0.921 55.508 56.400 0.049 0.000 0.921 19 E CB 0.071 29.801 29.700 0.050 0.000 0.950 19 E HN 0.272 nan 8.360 nan 0.000 0.438 20 P HA -0.043 nan 4.420 nan 0.000 0.271 20 P C -0.197 177.170 177.300 0.112 0.000 1.228 20 P CA 0.314 63.475 63.100 0.101 0.000 0.797 20 P CB 0.445 32.228 31.700 0.137 0.000 0.914 21 R N 1.609 122.173 120.500 0.106 0.000 2.295 21 R HA 0.339 4.679 4.340 -0.001 0.000 0.324 21 R C -1.404 174.991 176.300 0.157 0.000 0.968 21 R CA -0.578 55.581 56.100 0.097 0.000 0.837 21 R CB 0.117 30.438 30.300 0.035 0.000 1.133 21 R HN 0.459 nan 8.270 nan 0.000 0.450 22 Y N 4.859 125.198 120.300 0.065 0.000 2.377 22 Y HA 0.468 5.018 4.550 -0.001 0.000 0.339 22 Y C -0.865 175.098 175.900 0.106 0.000 1.011 22 Y CA -0.696 57.470 58.100 0.111 0.000 1.093 22 Y CB 1.540 40.126 38.460 0.211 0.000 1.201 22 Y HN 0.610 nan 8.280 nan 0.000 0.455 23 M N 4.539 123.813 119.600 -0.542 0.000 2.501 23 M HA 0.437 4.916 4.480 -0.001 0.000 0.293 23 M C -1.806 174.232 176.300 -0.436 0.000 1.192 23 M CA -0.416 54.687 55.300 -0.328 0.000 0.886 23 M CB 2.365 34.850 32.600 -0.191 0.000 1.710 23 M HN 0.718 nan 8.290 nan 0.000 0.457 24 E N 1.882 122.000 120.200 -0.136 0.000 2.292 24 E HA 0.658 5.008 4.350 -0.001 0.000 0.272 24 E C -1.783 174.823 176.600 0.010 0.000 0.881 24 E CA -0.797 55.600 56.400 -0.005 0.000 0.754 24 E CB 3.171 32.968 29.700 0.161 0.000 1.201 24 E HN 0.402 nan 8.360 nan 0.000 0.425 25 V N 1.340 121.325 119.914 0.118 0.000 2.733 25 V HA 0.641 4.761 4.120 -0.001 0.000 0.306 25 V C -0.050 176.090 176.094 0.076 0.000 1.084 25 V CA -0.756 61.559 62.300 0.025 0.000 0.905 25 V CB 2.099 33.962 31.823 0.066 0.000 1.010 25 V HN 0.759 nan 8.190 nan 0.000 0.424 26 G N 2.623 111.309 108.800 -0.191 0.000 2.448 26 G HA2 0.750 4.710 3.960 -0.001 0.000 0.324 26 G HA3 0.750 4.710 3.960 -0.001 0.000 0.324 26 G C -1.948 172.903 174.900 -0.082 0.000 1.203 26 G CA -0.453 44.485 45.100 -0.271 0.000 0.954 26 G HN 0.461 nan 8.290 nan 0.000 0.480 27 Y N -0.230 120.247 120.300 0.295 0.000 2.524 27 Y HA 0.507 5.056 4.550 -0.001 0.000 0.347 27 Y C -0.249 175.738 175.900 0.146 0.000 1.005 27 Y CA -0.891 57.426 58.100 0.361 0.000 1.025 27 Y CB 2.990 41.637 38.460 0.312 0.000 1.275 27 Y HN 0.345 nan 8.280 nan 0.000 0.460 28 V N 2.942 122.978 119.914 0.203 0.000 2.284 28 V HA 0.246 4.366 4.120 -0.001 0.000 0.274 28 V C -1.050 175.155 176.094 0.185 0.000 1.023 28 V CA -0.998 61.325 62.300 0.039 0.000 0.808 28 V CB 0.599 32.330 31.823 -0.154 0.000 1.035 28 V HN 0.883 nan 8.190 nan 0.000 0.445 29 D N 4.559 125.090 120.400 0.218 0.000 3.278 29 D HA -0.164 4.476 4.640 -0.001 0.000 0.233 29 D C 0.680 177.176 176.300 0.326 0.000 1.149 29 D CA 1.252 55.392 54.000 0.232 0.000 0.957 29 D CB -0.497 40.425 40.800 0.204 0.000 0.913 29 D HN 0.925 nan 8.370 nan 0.000 0.409 30 D N -2.292 118.288 120.400 0.300 0.000 2.837 30 D HA -0.198 4.442 4.640 -0.001 0.000 0.195 30 D C 0.399 177.061 176.300 0.603 0.000 1.033 30 D CA 1.942 56.183 54.000 0.401 0.000 1.021 30 D CB -1.409 39.663 40.800 0.453 0.000 1.101 30 D HN 0.608 nan 8.370 nan 0.000 0.431 31 T N -1.374 113.527 114.554 0.579 0.000 2.809 31 T HA 0.466 4.816 4.350 -0.001 0.000 0.284 31 T C -0.182 174.853 174.700 0.557 0.000 0.992 31 T CA -0.812 61.581 62.100 0.489 0.000 0.957 31 T CB 2.766 71.817 68.868 0.304 0.000 0.942 31 T HN 0.172 nan 8.240 nan 0.000 0.439 32 E N 2.966 123.402 120.200 0.394 0.000 2.415 32 E HA 0.151 4.500 4.350 -0.001 0.000 0.263 32 E C -0.268 176.392 176.600 0.100 0.000 0.995 32 E CA -0.440 55.880 56.400 -0.134 0.000 0.915 32 E CB 0.244 29.795 29.700 -0.248 0.000 0.951 32 E HN 0.770 nan 8.360 nan 0.000 0.449 33 F N 3.809 123.637 119.950 -0.204 0.000 2.834 33 F HA 0.264 4.791 4.527 0.000 0.000 0.332 33 F C -0.609 175.067 175.800 -0.207 0.000 1.056 33 F CA -0.112 57.748 58.000 -0.232 0.000 1.178 33 F CB 0.076 38.881 39.000 -0.325 0.000 1.037 33 F HN 0.177 nan 8.300 nan 0.000 0.580 34 V N -0.149 119.313 119.914 -0.752 0.000 3.232 34 V HA 0.846 4.965 4.120 -0.001 0.000 0.303 34 V C -0.903 174.959 176.094 -0.387 0.000 1.311 34 V CA -0.985 61.002 62.300 -0.521 0.000 1.061 34 V CB 1.848 33.328 31.823 -0.571 0.000 1.085 34 V HN 0.702 nan 8.190 nan 0.000 0.447 35 R N 0.938 121.225 120.500 -0.355 0.000 2.765 35 R HA 0.735 5.074 4.340 -0.001 0.000 0.277 35 R C -2.678 173.354 176.300 -0.448 0.000 1.028 35 R CA -0.663 55.206 56.100 -0.385 0.000 0.860 35 R CB 1.618 31.767 30.300 -0.251 0.000 1.270 35 R HN 1.183 nan 8.270 nan 0.000 0.484 36 F N 1.721 121.365 119.950 -0.509 0.000 2.588 36 F HA 0.481 5.008 4.527 -0.001 0.000 0.314 36 F C -1.810 173.894 175.800 -0.161 0.000 1.134 36 F CA -0.557 57.234 58.000 -0.349 0.000 0.961 36 F CB 2.315 41.094 39.000 -0.368 0.000 1.239 36 F HN 0.661 nan 8.300 nan 0.000 0.448 37 D N 3.018 123.006 120.400 -0.687 0.000 2.686 37 D HA 0.163 4.803 4.640 -0.001 0.000 0.249 37 D C 0.493 176.446 176.300 -0.577 0.000 1.260 37 D CA -0.010 53.721 54.000 -0.449 0.000 0.910 37 D CB 2.160 42.793 40.800 -0.279 0.000 1.323 37 D HN 0.587 nan 8.370 nan 0.000 0.561 38 S N 2.442 117.952 115.700 -0.316 0.000 2.493 38 S HA -0.161 4.309 4.470 -0.001 0.000 0.243 38 S C 0.759 175.276 174.600 -0.137 0.000 0.991 38 S CA 0.798 58.894 58.200 -0.173 0.000 0.957 38 S CB 0.099 63.359 63.200 0.100 0.000 0.756 38 S HN 0.366 nan 8.310 nan 0.000 0.521 39 D N 1.487 121.797 120.400 -0.149 0.000 2.340 39 D HA 0.496 5.135 4.640 -0.001 0.000 0.217 39 D C 0.858 177.086 176.300 -0.119 0.000 1.081 39 D CA 0.277 54.216 54.000 -0.102 0.000 0.842 39 D CB 0.380 41.133 40.800 -0.077 0.000 0.934 39 D HN 0.576 nan 8.370 nan 0.000 0.511 40 A N 0.448 123.163 122.820 -0.175 0.000 2.346 40 A HA 0.106 4.425 4.320 -0.001 0.000 0.255 40 A C 1.426 178.947 177.584 -0.105 0.000 1.113 40 A CA -0.167 51.780 52.037 -0.151 0.000 0.798 40 A CB 0.539 19.419 19.000 -0.200 0.000 1.073 40 A HN 0.046 nan 8.150 nan 0.000 0.502 41 E N 0.257 120.408 120.200 -0.082 0.000 2.007 41 E HA -0.171 4.178 4.350 -0.001 0.000 0.203 41 E C 0.326 176.898 176.600 -0.047 0.000 1.020 41 E CA 1.213 57.580 56.400 -0.055 0.000 0.845 41 E CB -0.049 29.623 29.700 -0.047 0.000 0.779 41 E HN 0.611 nan 8.360 nan 0.000 0.466 42 N N 0.935 119.609 118.700 -0.044 0.000 2.476 42 N HA 0.176 4.916 4.740 -0.001 0.000 0.257 42 N C -2.792 172.701 175.510 -0.027 0.000 0.970 42 N CA -1.884 51.155 53.050 -0.020 0.000 0.938 42 N CB 1.395 39.883 38.487 0.003 0.000 1.144 42 N HN -0.202 nan 8.380 nan 0.000 0.500 43 P HA 0.079 nan 4.420 nan 0.000 0.260 43 P C -0.799 176.657 177.300 0.260 0.000 1.207 43 P CA 0.348 63.387 63.100 -0.102 0.000 0.780 43 P CB 0.115 31.776 31.700 -0.066 0.000 0.789 44 R N 2.040 122.685 120.500 0.242 0.000 2.707 44 R HA 0.469 4.808 4.340 -0.001 0.000 0.272 44 R C -1.297 175.311 176.300 0.513 0.000 1.011 44 R CA -1.047 55.305 56.100 0.421 0.000 0.893 44 R CB 0.743 31.152 30.300 0.182 0.000 1.233 44 R HN 0.094 nan 8.270 nan 0.000 0.464 45 Y N 1.636 122.198 120.300 0.437 0.000 2.425 45 Y HA 0.141 4.690 4.550 -0.001 0.000 0.331 45 Y C -0.008 175.998 175.900 0.176 0.000 1.157 45 Y CA 0.965 59.304 58.100 0.399 0.000 1.372 45 Y CB 1.006 39.693 38.460 0.378 0.000 1.253 45 Y HN 0.736 nan 8.280 nan 0.000 0.536 46 E N 5.486 125.705 120.200 0.032 0.000 2.413 46 E HA 0.507 4.857 4.350 -0.001 0.000 0.277 46 E C -3.166 173.228 176.600 -0.344 0.000 0.958 46 E CA -2.624 53.543 56.400 -0.389 0.000 0.779 46 E CB 2.338 31.863 29.700 -0.292 0.000 1.278 46 E HN 0.166 nan 8.360 nan 0.000 0.456 47 P HA 0.174 nan 4.420 nan 0.000 0.274 47 P C -0.422 176.759 177.300 -0.199 0.000 1.237 47 P CA -0.520 62.444 63.100 -0.225 0.000 0.793 47 P CB 0.780 32.337 31.700 -0.238 0.000 0.977 48 R N -0.100 120.294 120.500 -0.176 0.000 2.569 48 R HA 0.579 4.918 4.340 -0.001 0.000 0.422 48 R C -0.230 176.010 176.300 -0.100 0.000 0.980 48 R CA -0.296 55.720 56.100 -0.140 0.000 1.164 48 R CB 0.567 30.775 30.300 -0.153 0.000 1.520 48 R HN 0.607 nan 8.270 nan 0.000 0.567 49 A N 0.069 122.790 122.820 -0.165 0.000 2.589 49 A HA 0.505 4.825 4.320 -0.001 0.000 0.296 49 A C 0.483 177.951 177.584 -0.194 0.000 1.062 49 A CA -0.665 51.279 52.037 -0.156 0.000 0.686 49 A CB 1.506 20.330 19.000 -0.294 0.000 1.282 49 A HN 0.036 nan 8.150 nan 0.000 0.404 50 R N 1.036 121.550 120.500 0.023 0.000 2.082 50 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 50 R C 1.981 178.347 176.300 0.110 0.000 1.136 50 R CA 2.488 58.636 56.100 0.080 0.000 0.935 50 R CB -0.316 30.078 30.300 0.156 0.000 0.842 50 R HN 0.970 nan 8.270 nan 0.000 0.430 51 W N -0.095 121.269 121.300 0.106 0.000 2.316 51 W HA -0.203 4.458 4.660 0.001 0.000 0.279 51 W C 0.966 177.592 176.519 0.178 0.000 1.208 51 W CA 0.667 58.087 57.345 0.126 0.000 1.182 51 W CB -0.784 28.746 29.460 0.117 0.000 1.134 51 W HN 0.085 nan 8.180 nan 0.000 0.560 52 M N 1.218 120.680 119.600 -0.230 0.000 2.659 52 M HA -0.002 4.478 4.480 -0.001 0.000 0.243 52 M C 1.377 177.805 176.300 0.213 0.000 1.111 52 M CA 0.619 55.880 55.300 -0.065 0.000 1.070 52 M CB -1.042 31.470 32.600 -0.148 0.000 1.525 52 M HN 0.177 nan 8.290 nan 0.000 0.517 53 E N -0.311 119.975 120.200 0.142 0.000 2.478 53 E HA -0.058 4.292 4.350 -0.001 0.000 0.194 53 E C 1.106 177.820 176.600 0.189 0.000 1.045 53 E CA 0.141 56.635 56.400 0.157 0.000 0.868 53 E CB 0.080 29.826 29.700 0.076 0.000 0.885 53 E HN 0.587 nan 8.360 nan 0.000 0.505 54 Q N 0.835 120.747 119.800 0.187 0.000 2.431 54 Q HA -0.002 4.338 4.340 -0.001 0.000 0.210 54 Q C -0.209 175.877 176.000 0.144 0.000 0.958 54 Q CA 0.497 56.397 55.803 0.162 0.000 0.957 54 Q CB 0.258 29.101 28.738 0.175 0.000 1.007 54 Q HN 0.113 nan 8.270 nan 0.000 0.511 55 E N 0.555 120.867 120.200 0.186 0.000 2.166 55 E HA 0.275 4.624 4.350 -0.001 0.000 0.275 55 E C 0.039 176.776 176.600 0.228 0.000 0.941 55 E CA -0.328 56.129 56.400 0.095 0.000 0.784 55 E CB 1.502 31.030 29.700 -0.288 0.000 1.115 55 E HN 0.209 nan 8.360 nan 0.000 0.399 56 G N 3.093 111.992 108.800 0.165 0.000 2.630 56 G HA2 0.042 4.001 3.960 -0.001 0.000 0.236 56 G HA3 0.042 4.001 3.960 -0.001 0.000 0.236 56 G C -1.548 173.520 174.900 0.280 0.000 1.248 56 G CA -0.790 44.427 45.100 0.195 0.000 0.844 56 G HN 0.311 nan 8.290 nan 0.000 0.588 57 P HA -0.069 nan 4.420 nan 0.000 0.221 57 P C 1.418 178.867 177.300 0.248 0.000 1.145 57 P CA 1.189 64.452 63.100 0.272 0.000 0.795 57 P CB 0.307 32.109 31.700 0.170 0.000 0.775 58 E N -1.342 118.967 120.200 0.182 0.000 2.072 58 E HA -0.215 4.135 4.350 -0.001 0.000 0.190 58 E C 1.919 178.577 176.600 0.096 0.000 0.982 58 E CA 0.581 57.056 56.400 0.126 0.000 0.803 58 E CB -0.517 29.241 29.700 0.096 0.000 0.755 58 E HN 0.162 nan 8.360 nan 0.000 0.453 59 Y N 0.063 120.329 120.300 -0.057 0.000 2.114 59 Y HA -0.270 4.280 4.550 -0.001 0.000 0.282 59 Y C 1.491 177.198 175.900 -0.322 0.000 1.165 59 Y CA 2.250 60.201 58.100 -0.248 0.000 1.148 59 Y CB -0.694 37.534 38.460 -0.386 0.000 0.972 59 Y HN 0.135 nan 8.280 nan 0.000 0.504 60 W N 0.336 121.779 121.300 0.239 0.000 2.611 60 W HA -0.043 4.616 4.660 -0.001 0.000 0.251 60 W C 2.167 178.680 176.519 -0.010 0.000 1.265 60 W CA 0.837 58.257 57.345 0.125 0.000 1.295 60 W CB -0.013 29.565 29.460 0.196 0.000 1.129 60 W HN 0.175 nan 8.180 nan 0.000 0.630 61 E N 0.431 120.703 120.200 0.120 0.000 2.166 61 E HA -0.020 4.329 4.350 -0.001 0.000 0.192 61 E C 2.025 178.575 176.600 -0.083 0.000 0.967 61 E CA 0.880 57.310 56.400 0.049 0.000 0.840 61 E CB -0.046 29.689 29.700 0.059 0.000 0.795 61 E HN 0.096 nan 8.360 nan 0.000 0.470 62 R N 0.460 120.853 120.500 -0.178 0.000 2.115 62 R HA -0.056 4.284 4.340 -0.001 0.000 0.230 62 R C 1.873 177.937 176.300 -0.393 0.000 1.111 62 R CA 1.253 57.197 56.100 -0.260 0.000 0.976 62 R CB -0.090 30.033 30.300 -0.295 0.000 0.870 62 R HN 0.148 nan 8.270 nan 0.000 0.445 63 E N 0.204 120.074 120.200 -0.551 0.000 2.033 63 E HA -0.073 4.277 4.350 -0.001 0.000 0.189 63 E C 2.085 178.348 176.600 -0.562 0.000 0.979 63 E CA 1.273 57.189 56.400 -0.806 0.000 0.802 63 E CB -0.579 28.381 29.700 -1.232 0.000 0.763 63 E HN 0.151 nan 8.360 nan 0.000 0.449 64 T N 2.199 116.614 114.554 -0.232 0.000 2.760 64 T HA -0.171 4.178 4.350 -0.001 0.000 0.269 64 T C 1.735 176.318 174.700 -0.194 0.000 1.047 64 T CA 1.340 63.398 62.100 -0.069 0.000 1.139 64 T CB 0.007 68.939 68.868 0.108 0.000 0.855 64 T HN 0.075 nan 8.240 nan 0.000 0.471 65 Q N 0.991 120.680 119.800 -0.186 0.000 2.036 65 Q HA 0.019 4.358 4.340 -0.001 0.000 0.195 65 Q C 2.375 178.244 176.000 -0.217 0.000 0.971 65 Q CA 1.110 56.813 55.803 -0.165 0.000 0.826 65 Q CB -0.475 28.191 28.738 -0.119 0.000 0.896 65 Q HN 0.689 nan 8.270 nan 0.000 0.449 66 K N 0.268 120.512 120.400 -0.260 0.000 2.520 66 K HA 0.027 4.346 4.320 -0.001 0.000 0.197 66 K C 1.685 178.126 176.600 -0.266 0.000 1.043 66 K CA 1.143 57.274 56.287 -0.260 0.000 0.944 66 K CB -0.044 32.281 32.500 -0.292 0.000 0.770 66 K HN 0.057 nan 8.250 nan 0.000 0.480 67 A N 2.200 124.832 122.820 -0.313 0.000 1.878 67 A HA -0.014 4.306 4.320 -0.001 0.000 0.213 67 A C 1.823 179.206 177.584 -0.336 0.000 1.192 67 A CA 0.757 52.610 52.037 -0.306 0.000 0.619 67 A CB -0.141 18.557 19.000 -0.504 0.000 0.837 67 A HN 0.285 nan 8.150 nan 0.000 0.446 68 K N -0.165 120.038 120.400 -0.327 0.000 2.209 68 K HA -0.067 4.253 4.320 -0.001 0.000 0.204 68 K C 1.961 178.459 176.600 -0.170 0.000 1.048 68 K CA 0.869 57.056 56.287 -0.167 0.000 0.940 68 K CB -0.273 32.185 32.500 -0.071 0.000 0.729 68 K HN 0.462 nan 8.250 nan 0.000 0.451 69 G N 1.831 110.515 108.800 -0.193 0.000 2.414 69 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.215 69 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.215 69 G C 1.312 176.070 174.900 -0.237 0.000 1.188 69 G CA 0.502 45.492 45.100 -0.184 0.000 0.783 69 G HN 0.188 nan 8.290 nan 0.000 0.537 70 N N 0.733 119.267 118.700 -0.277 0.000 2.094 70 N HA -0.136 4.604 4.740 -0.001 0.000 0.191 70 N C 2.058 177.276 175.510 -0.487 0.000 1.023 70 N CA 1.401 54.247 53.050 -0.340 0.000 0.857 70 N CB -0.406 38.000 38.487 -0.135 0.000 1.013 70 N HN 0.654 nan 8.380 nan 0.000 0.426 71 E N 0.746 120.536 120.200 -0.683 0.000 2.070 71 E HA -0.245 4.104 4.350 -0.001 0.000 0.197 71 E C 1.530 177.996 176.600 -0.223 0.000 1.004 71 E CA 1.256 57.261 56.400 -0.659 0.000 0.805 71 E CB 0.139 29.654 29.700 -0.308 0.000 0.744 71 E HN 0.246 nan 8.360 nan 0.000 0.451 72 Q N 0.263 119.962 119.800 -0.169 0.000 2.084 72 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 72 Q C 2.326 178.266 176.000 -0.099 0.000 0.978 72 Q CA 1.451 57.198 55.803 -0.094 0.000 0.844 72 Q CB -0.756 27.929 28.738 -0.088 0.000 0.898 72 Q HN 0.224 nan 8.270 nan 0.000 0.426 73 S N -0.077 115.514 115.700 -0.182 0.000 2.359 73 S HA -0.118 4.352 4.470 -0.001 0.000 0.224 73 S C 1.681 176.164 174.600 -0.195 0.000 1.035 73 S CA 0.943 59.004 58.200 -0.233 0.000 1.018 73 S CB -0.168 62.807 63.200 -0.375 0.000 0.876 73 S HN 0.275 nan 8.310 nan 0.000 0.448 74 F N 1.691 121.629 119.950 -0.020 0.000 2.325 74 F HA 0.247 4.774 4.527 -0.001 0.000 0.299 74 F C 2.469 178.299 175.800 0.050 0.000 1.090 74 F CA 0.709 58.751 58.000 0.071 0.000 1.392 74 F CB -0.440 38.674 39.000 0.189 0.000 1.053 74 F HN 0.176 nan 8.300 nan 0.000 0.521 75 R N 0.270 120.870 120.500 0.167 0.000 2.092 75 R HA -0.110 4.230 4.340 -0.001 0.000 0.231 75 R C 1.982 178.320 176.300 0.064 0.000 1.119 75 R CA 1.435 57.603 56.100 0.114 0.000 0.970 75 R CB -0.369 29.967 30.300 0.061 0.000 0.864 75 R HN 0.178 nan 8.270 nan 0.000 0.440 76 V N 1.483 121.408 119.914 0.019 0.000 2.379 76 V HA -0.199 3.920 4.120 -0.001 0.000 0.245 76 V C 1.804 177.880 176.094 -0.031 0.000 1.044 76 V CA 1.784 64.072 62.300 -0.020 0.000 1.036 76 V CB -0.454 31.340 31.823 -0.048 0.000 0.664 76 V HN 0.340 nan 8.190 nan 0.000 0.453 77 D N 0.388 120.791 120.400 0.004 0.000 2.126 77 D HA -0.208 4.432 4.640 -0.001 0.000 0.190 77 D C 2.202 178.477 176.300 -0.042 0.000 1.001 77 D CA 1.538 55.537 54.000 -0.003 0.000 0.841 77 D CB -0.253 40.644 40.800 0.162 0.000 0.949 77 D HN 0.319 nan 8.370 nan 0.000 0.446 78 L N 0.605 121.863 121.223 0.059 0.000 2.043 78 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 78 L C 2.699 179.568 176.870 -0.001 0.000 1.075 78 L CA 1.147 56.029 54.840 0.070 0.000 0.752 78 L CB -0.297 41.858 42.059 0.159 0.000 0.891 78 L HN 0.016 nan 8.230 nan 0.000 0.432 79 R N -0.386 120.100 120.500 -0.024 0.000 2.115 79 R HA -0.102 4.238 4.340 -0.001 0.000 0.226 79 R C 2.015 178.216 176.300 -0.165 0.000 1.100 79 R CA 1.757 57.823 56.100 -0.057 0.000 0.980 79 R CB -0.467 29.811 30.300 -0.037 0.000 0.875 79 R HN 0.294 nan 8.270 nan 0.000 0.445 80 T N 1.995 116.400 114.554 -0.247 0.000 2.643 80 T HA -0.139 4.210 4.350 -0.001 0.000 0.264 80 T C 1.748 176.020 174.700 -0.714 0.000 1.045 80 T CA 1.306 63.119 62.100 -0.477 0.000 1.155 80 T CB -0.227 68.351 68.868 -0.483 0.000 0.863 80 T HN 0.090 nan 8.240 nan 0.000 0.420 81 L N 0.838 121.720 121.223 -0.569 0.000 2.349 81 L HA 0.040 4.379 4.340 -0.001 0.000 0.220 81 L C 2.189 178.924 176.870 -0.226 0.000 1.130 81 L CA 1.061 55.616 54.840 -0.476 0.000 0.791 81 L CB -0.836 40.842 42.059 -0.635 0.000 0.918 81 L HN 0.284 nan 8.230 nan 0.000 0.444 82 L N -1.511 119.610 121.223 -0.170 0.000 2.201 82 L HA -0.100 4.240 4.340 -0.001 0.000 0.212 82 L C 2.341 179.182 176.870 -0.048 0.000 1.105 82 L CA 1.191 56.003 54.840 -0.046 0.000 0.775 82 L CB -0.888 41.160 42.059 -0.019 0.000 0.913 82 L HN 0.415 nan 8.230 nan 0.000 0.440 83 G N -1.506 107.200 108.800 -0.157 0.000 2.426 83 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.214 83 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.214 83 G C 1.259 176.134 174.900 -0.041 0.000 1.156 83 G CA 0.037 45.070 45.100 -0.112 0.000 0.802 83 G HN 0.154 nan 8.290 nan 0.000 0.534 84 Y N 0.381 120.570 120.300 -0.186 0.000 2.128 84 Y HA -0.070 4.480 4.550 -0.001 0.000 0.284 84 Y C 2.047 177.780 175.900 -0.279 0.000 1.154 84 Y CA 0.324 58.237 58.100 -0.312 0.000 1.149 84 Y CB -0.800 37.327 38.460 -0.554 0.000 0.976 84 Y HN 0.282 nan 8.280 nan 0.000 0.505 85 Y N 0.020 120.416 120.300 0.160 0.000 2.470 85 Y HA 0.139 4.688 4.550 -0.001 0.000 0.284 85 Y C 0.294 176.235 175.900 0.068 0.000 1.188 85 Y CA -0.657 57.511 58.100 0.113 0.000 1.269 85 Y CB -1.379 37.163 38.460 0.138 0.000 1.094 85 Y HN 0.201 nan 8.280 nan 0.000 0.518 86 N N 0.549 119.343 118.700 0.156 0.000 2.714 86 N HA -0.250 4.489 4.740 -0.001 0.000 0.252 86 N C -0.694 174.881 175.510 0.110 0.000 1.014 86 N CA 0.346 53.459 53.050 0.105 0.000 0.735 86 N CB -1.020 37.522 38.487 0.093 0.000 0.924 86 N HN 0.516 nan 8.380 nan 0.000 0.540 87 Q N 0.042 119.910 119.800 0.114 0.000 2.227 87 Q HA 0.423 4.762 4.340 -0.001 0.000 0.245 87 Q C 0.250 176.307 176.000 0.096 0.000 0.926 87 Q CA -0.682 55.181 55.803 0.101 0.000 0.895 87 Q CB 1.407 30.174 28.738 0.048 0.000 1.230 87 Q HN 0.283 nan 8.270 nan 0.000 0.450 88 S N 0.816 116.587 115.700 0.117 0.000 2.562 88 S HA 0.014 4.484 4.470 -0.001 0.000 0.281 88 S C 0.768 175.445 174.600 0.128 0.000 1.333 88 S CA -0.435 57.828 58.200 0.105 0.000 1.052 88 S CB 0.455 63.712 63.200 0.096 0.000 0.884 88 S HN 0.444 nan 8.310 nan 0.000 0.506 89 K N 3.741 124.195 120.400 0.089 0.000 2.555 89 K HA 0.021 4.341 4.320 -0.001 0.000 0.193 89 K C 1.726 178.379 176.600 0.089 0.000 1.032 89 K CA 0.887 57.227 56.287 0.087 0.000 1.004 89 K CB -0.764 31.769 32.500 0.054 0.000 0.804 89 K HN 0.761 nan 8.250 nan 0.000 0.496 90 G N 0.649 109.499 108.800 0.084 0.000 2.595 90 G HA2 0.014 3.974 3.960 -0.001 0.000 0.213 90 G HA3 0.014 3.974 3.960 -0.001 0.000 0.213 90 G C 0.746 175.668 174.900 0.037 0.000 1.141 90 G CA 0.224 45.356 45.100 0.054 0.000 0.806 90 G HN 0.314 nan 8.290 nan 0.000 0.530 91 G N 0.112 108.951 108.800 0.065 0.000 2.503 91 G HA2 0.381 4.341 3.960 -0.001 0.000 0.257 91 G HA3 0.381 4.341 3.960 -0.001 0.000 0.257 91 G C -0.124 174.611 174.900 -0.275 0.000 1.214 91 G CA 0.123 45.175 45.100 -0.080 0.000 0.839 91 G HN 0.220 nan 8.290 nan 0.000 0.559 92 S N 0.711 116.165 115.700 -0.409 0.000 2.513 92 S HA 0.452 4.922 4.470 -0.001 0.000 0.276 92 S C -0.328 173.880 174.600 -0.653 0.000 1.254 92 S CA -0.715 57.281 58.200 -0.340 0.000 1.053 92 S CB 0.078 63.171 63.200 -0.178 0.000 0.958 92 S HN 0.591 nan 8.310 nan 0.000 0.491 93 H N 2.080 121.167 119.070 0.028 0.000 2.865 93 H HA 0.485 5.041 4.556 -0.001 0.000 0.372 93 H C -0.589 174.758 175.328 0.032 0.000 1.173 93 H CA -0.639 55.403 56.048 -0.010 0.000 1.147 93 H CB 1.824 31.630 29.762 0.073 0.000 1.805 93 H HN 0.532 nan 8.280 nan 0.000 0.553 94 T N 2.012 116.616 114.554 0.084 0.000 2.887 94 T HA 0.558 4.907 4.350 -0.001 0.000 0.288 94 T C 0.286 175.120 174.700 0.225 0.000 1.021 94 T CA -0.642 61.521 62.100 0.105 0.000 1.000 94 T CB 1.352 70.230 68.868 0.017 0.000 1.034 94 T HN 0.313 nan 8.240 nan 0.000 0.467 95 I N 2.339 123.020 120.570 0.185 0.000 2.447 95 I HA 0.357 4.526 4.170 -0.001 0.000 0.287 95 I C -0.284 175.837 176.117 0.006 0.000 1.023 95 I CA -0.689 60.721 61.300 0.182 0.000 1.083 95 I CB 1.987 40.092 38.000 0.176 0.000 1.245 95 I HN 0.430 nan 8.210 nan 0.000 0.434 96 Q N 4.591 124.429 119.800 0.062 0.000 2.301 96 Q HA 0.837 5.177 4.340 -0.001 0.000 0.267 96 Q C -1.356 174.644 176.000 -0.001 0.000 1.035 96 Q CA -0.848 54.963 55.803 0.012 0.000 0.856 96 Q CB 3.482 32.265 28.738 0.076 0.000 1.337 96 Q HN 0.398 nan 8.270 nan 0.000 0.450 97 V N 1.792 121.676 119.914 -0.050 0.000 3.048 97 V HA 0.546 4.665 4.120 -0.001 0.000 0.303 97 V C -1.299 174.801 176.094 0.009 0.000 1.214 97 V CA -0.800 61.428 62.300 -0.120 0.000 0.984 97 V CB 2.330 33.956 31.823 -0.328 0.000 1.054 97 V HN 0.745 nan 8.190 nan 0.000 0.430 98 I N 3.211 123.803 120.570 0.037 0.000 2.500 98 I HA 0.745 4.915 4.170 -0.001 0.000 0.286 98 I C -0.350 175.880 176.117 0.189 0.000 1.063 98 I CA 0.174 61.500 61.300 0.043 0.000 1.062 98 I CB 1.658 39.652 38.000 -0.011 0.000 1.223 98 I HN 0.857 nan 8.210 nan 0.000 0.435 99 S N 5.117 120.969 115.700 0.253 0.000 2.599 99 S HA 1.063 5.532 4.470 -0.001 0.000 0.294 99 S C -0.407 174.439 174.600 0.409 0.000 1.094 99 S CA -0.039 58.373 58.200 0.354 0.000 0.931 99 S CB 2.222 65.562 63.200 0.235 0.000 1.093 99 S HN 1.223 nan 8.310 nan 0.000 0.488 100 G N -0.384 108.417 108.800 0.002 0.000 2.333 100 G HA2 0.475 4.435 3.960 -0.001 0.000 0.288 100 G HA3 0.475 4.435 3.960 -0.001 0.000 0.288 100 G C -1.008 173.364 174.900 -0.880 0.000 1.286 100 G CA -0.085 44.922 45.100 -0.154 0.000 0.865 100 G HN 2.076 nan 8.290 nan 0.000 0.506 101 c N -1.504 116.873 118.600 -0.371 0.000 3.082 101 c HA 0.902 5.471 4.570 -0.001 0.000 0.324 101 c C -0.606 173.509 174.090 0.043 0.000 1.210 101 c CA -1.022 55.138 56.329 -0.280 0.000 1.366 101 c CB 1.232 43.637 42.510 -0.176 0.000 1.756 101 c HN 0.995 nan 8.230 nan 0.000 0.485 102 E N 0.473 120.736 120.200 0.105 0.000 2.222 102 E HA 0.813 5.163 4.350 -0.001 0.000 0.267 102 E C -0.412 176.235 176.600 0.079 0.000 0.963 102 E CA -0.668 55.820 56.400 0.148 0.000 0.837 102 E CB 2.317 32.121 29.700 0.173 0.000 1.183 102 E HN 0.887 nan 8.360 nan 0.000 0.403 103 V N -1.998 117.958 119.914 0.070 0.000 3.182 103 V HA 0.857 4.976 4.120 -0.001 0.000 0.308 103 V C 0.013 176.106 176.094 -0.002 0.000 1.240 103 V CA -0.784 61.537 62.300 0.034 0.000 1.063 103 V CB 1.267 33.117 31.823 0.046 0.000 1.076 103 V HN 0.732 nan 8.190 nan 0.000 0.446 104 G N -0.056 108.733 108.800 -0.018 0.000 2.613 104 G HA2 0.509 4.468 3.960 -0.001 0.000 0.303 104 G HA3 0.509 4.468 3.960 -0.001 0.000 0.303 104 G C 0.837 175.700 174.900 -0.060 0.000 1.312 104 G CA 0.081 45.153 45.100 -0.047 0.000 1.036 104 G HN 1.593 nan 8.290 nan 0.000 0.513 105 S N -0.629 115.027 115.700 -0.074 0.000 2.489 105 S HA -0.090 4.379 4.470 -0.001 0.000 0.228 105 S C 1.400 175.983 174.600 -0.028 0.000 0.995 105 S CA 1.384 59.544 58.200 -0.066 0.000 0.934 105 S CB -0.095 63.061 63.200 -0.073 0.000 0.771 105 S HN 0.638 nan 8.310 nan 0.000 0.522 106 D N 1.072 121.457 120.400 -0.025 0.000 2.371 106 D HA 0.128 4.768 4.640 -0.001 0.000 0.221 106 D C 1.515 177.808 176.300 -0.011 0.000 0.986 106 D CA 0.787 54.777 54.000 -0.017 0.000 0.899 106 D CB -0.877 39.912 40.800 -0.019 0.000 0.902 106 D HN 0.622 nan 8.370 nan 0.000 0.530 107 G N 0.452 109.250 108.800 -0.004 0.000 2.176 107 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.253 107 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.253 107 G C 0.448 175.346 174.900 -0.003 0.000 0.979 107 G CA 0.022 45.125 45.100 0.004 0.000 0.641 107 G HN 0.423 nan 8.290 nan 0.000 0.530 108 R N -0.660 119.835 120.500 -0.009 0.000 2.580 108 R HA 0.567 4.907 4.340 -0.001 0.000 0.267 108 R C 0.313 176.607 176.300 -0.009 0.000 1.125 108 R CA -0.788 55.304 56.100 -0.013 0.000 1.188 108 R CB 0.433 30.724 30.300 -0.016 0.000 1.155 108 R HN 0.225 nan 8.270 nan 0.000 0.586 109 L N 1.736 122.951 121.223 -0.015 0.000 2.397 109 L HA 0.093 4.432 4.340 -0.001 0.000 0.271 109 L C 0.262 177.128 176.870 -0.005 0.000 1.148 109 L CA 0.691 55.523 54.840 -0.013 0.000 0.825 109 L CB 1.035 43.077 42.059 -0.028 0.000 1.117 109 L HN 0.620 nan 8.230 nan 0.000 0.456 110 L N 3.428 124.655 121.223 0.007 0.000 2.586 110 L HA 0.451 4.790 4.340 -0.001 0.000 0.204 110 L C 0.434 177.321 176.870 0.029 0.000 1.053 110 L CA 0.205 55.054 54.840 0.015 0.000 0.856 110 L CB 0.111 42.184 42.059 0.022 0.000 1.192 110 L HN 0.747 nan 8.230 nan 0.000 0.484 111 R N -1.291 119.236 120.500 0.046 0.000 2.643 111 R HA 0.569 4.909 4.340 -0.001 0.000 0.269 111 R C -1.453 174.868 176.300 0.036 0.000 1.037 111 R CA -0.345 55.801 56.100 0.077 0.000 0.894 111 R CB 1.698 32.089 30.300 0.151 0.000 1.238 111 R HN 0.083 nan 8.270 nan 0.000 0.459 112 G N 2.126 110.934 108.800 0.015 0.000 2.571 112 G HA2 0.666 4.625 3.960 -0.001 0.000 0.304 112 G HA3 0.666 4.625 3.960 -0.001 0.000 0.304 112 G C -1.962 172.900 174.900 -0.063 0.000 1.314 112 G CA -0.525 44.476 45.100 -0.164 0.000 0.975 112 G HN 0.514 nan 8.290 nan 0.000 0.485 113 Y N -1.489 118.874 120.300 0.106 0.000 2.624 113 Y HA 0.814 5.363 4.550 -0.001 0.000 0.334 113 Y C -0.829 175.173 175.900 0.171 0.000 1.155 113 Y CA -1.676 56.498 58.100 0.124 0.000 1.046 113 Y CB 1.792 40.315 38.460 0.104 0.000 1.316 113 Y HN 0.695 nan 8.280 nan 0.000 0.457 114 Q N 2.113 122.170 119.800 0.429 0.000 2.443 114 Q HA 0.436 4.775 4.340 -0.001 0.000 0.241 114 Q C -2.244 174.019 176.000 0.439 0.000 0.880 114 Q CA -0.543 55.498 55.803 0.398 0.000 0.974 114 Q CB 1.847 30.802 28.738 0.362 0.000 1.482 114 Q HN 0.843 nan 8.270 nan 0.000 0.448 115 Q N 2.543 122.554 119.800 0.353 0.000 2.315 115 Q HA 0.486 4.826 4.340 -0.001 0.000 0.273 115 Q C -1.452 174.753 176.000 0.343 0.000 1.053 115 Q CA -0.882 55.169 55.803 0.414 0.000 0.817 115 Q CB 1.593 30.526 28.738 0.325 0.000 1.326 115 Q HN 0.477 nan 8.270 nan 0.000 0.423 116 Y N 0.598 121.117 120.300 0.366 0.000 2.432 116 Y HA 0.825 5.375 4.550 -0.001 0.000 0.322 116 Y C 0.172 176.276 175.900 0.340 0.000 1.246 116 Y CA -0.242 58.071 58.100 0.355 0.000 1.268 116 Y CB 2.118 40.827 38.460 0.415 0.000 1.276 116 Y HN 0.913 nan 8.280 nan 0.000 0.499 117 A N 0.889 123.977 122.820 0.447 0.000 2.564 117 A HA 0.787 5.107 4.320 -0.001 0.000 0.288 117 A C -2.447 175.383 177.584 0.410 0.000 1.164 117 A CA -0.671 51.595 52.037 0.382 0.000 0.712 117 A CB 1.757 20.906 19.000 0.248 0.000 1.303 117 A HN 0.619 nan 8.150 nan 0.000 0.418 118 Y N 0.534 120.946 120.300 0.186 0.000 2.313 118 Y HA 0.398 4.948 4.550 -0.001 0.000 0.320 118 Y C -1.011 174.949 175.900 0.100 0.000 1.171 118 Y CA -1.020 57.157 58.100 0.128 0.000 1.093 118 Y CB 1.133 39.676 38.460 0.138 0.000 1.224 118 Y HN 0.862 nan 8.280 nan 0.000 0.421 119 D N 4.822 125.038 120.400 -0.307 0.000 2.735 119 D HA -0.163 4.476 4.640 -0.001 0.000 0.235 119 D C 1.295 177.529 176.300 -0.109 0.000 1.175 119 D CA 2.243 56.071 54.000 -0.287 0.000 0.683 119 D CB -0.987 39.526 40.800 -0.479 0.000 1.008 119 D HN 1.418 nan 8.370 nan 0.000 0.416 120 G N -1.492 107.296 108.800 -0.020 0.000 2.228 120 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.270 120 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.270 120 G C 0.660 175.589 174.900 0.047 0.000 0.976 120 G CA 0.736 45.845 45.100 0.015 0.000 0.636 120 G HN 0.655 nan 8.290 nan 0.000 0.542 121 C N 0.694 120.035 119.300 0.069 0.000 2.454 121 C HA 0.605 5.064 4.460 -0.001 0.000 0.336 121 C C 0.404 175.507 174.990 0.190 0.000 1.189 121 C CA -0.962 58.117 59.018 0.103 0.000 1.877 121 C CB 1.305 29.086 27.740 0.068 0.000 2.348 121 C HN 0.492 nan 8.230 nan 0.000 0.508 122 D N 0.495 120.999 120.400 0.173 0.000 2.571 122 D HA 0.054 4.693 4.640 -0.001 0.000 0.231 122 D C -0.078 176.396 176.300 0.291 0.000 1.133 122 D CA 0.760 54.888 54.000 0.214 0.000 0.862 122 D CB 0.291 41.179 40.800 0.148 0.000 1.179 122 D HN 0.651 nan 8.370 nan 0.000 0.474 123 Y N 2.622 123.048 120.300 0.210 0.000 2.972 123 Y HA 0.426 4.975 4.550 -0.001 0.000 0.229 123 Y C -0.009 175.967 175.900 0.127 0.000 0.980 123 Y CA -0.062 58.155 58.100 0.196 0.000 1.475 123 Y CB 0.618 39.228 38.460 0.251 0.000 1.459 123 Y HN 0.431 nan 8.280 nan 0.000 0.460 124 I N 0.545 121.294 120.570 0.299 0.000 2.918 124 I HA 0.672 4.842 4.170 -0.001 0.000 0.301 124 I C -1.982 174.390 176.117 0.426 0.000 1.312 124 I CA -0.974 60.431 61.300 0.175 0.000 1.007 124 I CB 2.159 40.141 38.000 -0.030 0.000 1.281 124 I HN 0.205 nan 8.210 nan 0.000 0.440 125 A N 5.375 128.466 122.820 0.453 0.000 2.574 125 A HA 0.620 4.940 4.320 -0.001 0.000 0.297 125 A C -2.037 175.915 177.584 0.613 0.000 1.062 125 A CA -0.515 51.837 52.037 0.526 0.000 0.686 125 A CB 1.658 20.868 19.000 0.350 0.000 1.285 125 A HN 0.659 nan 8.150 nan 0.000 0.403 126 L N 2.299 123.854 121.223 0.553 0.000 2.315 126 L HA 0.345 4.684 4.340 -0.001 0.000 0.283 126 L C 0.087 176.990 176.870 0.055 0.000 1.089 126 L CA -0.267 54.660 54.840 0.145 0.000 0.833 126 L CB -0.057 41.981 42.059 -0.035 0.000 1.170 126 L HN 0.682 nan 8.230 nan 0.000 0.442 127 N N 2.902 121.585 118.700 -0.029 0.000 2.267 127 N HA -0.094 4.646 4.740 -0.001 0.000 0.226 127 N C 0.672 176.172 175.510 -0.016 0.000 1.314 127 N CA -0.063 52.987 53.050 -0.000 0.000 0.887 127 N CB 0.439 38.913 38.487 -0.022 0.000 1.120 127 N HN 0.608 nan 8.380 nan 0.000 0.440 128 E N 0.513 120.721 120.200 0.013 0.000 2.478 128 E HA -0.111 4.238 4.350 -0.001 0.000 0.198 128 E C 0.302 176.893 176.600 -0.014 0.000 1.046 128 E CA 0.641 57.051 56.400 0.016 0.000 0.870 128 E CB -0.259 29.463 29.700 0.037 0.000 0.818 128 E HN 0.589 nan 8.360 nan 0.000 0.527 129 D N -0.514 119.864 120.400 -0.037 0.000 2.348 129 D HA -0.117 4.522 4.640 -0.001 0.000 0.216 129 D C 0.866 177.122 176.300 -0.073 0.000 0.970 129 D CA 0.321 54.293 54.000 -0.047 0.000 0.889 129 D CB -0.223 40.549 40.800 -0.047 0.000 0.912 129 D HN 0.210 nan 8.370 nan 0.000 0.524 130 L N -1.623 119.536 121.223 -0.106 0.000 4.232 130 L HA -0.319 4.020 4.340 -0.001 0.000 0.415 130 L C 0.924 177.678 176.870 -0.194 0.000 1.168 130 L CA 0.883 55.636 54.840 -0.145 0.000 0.966 130 L CB -1.602 40.406 42.059 -0.085 0.000 2.052 130 L HN 0.231 nan 8.230 nan 0.000 0.887 131 K N -1.178 119.091 120.400 -0.218 0.000 2.493 131 K HA 0.177 4.496 4.320 -0.001 0.000 0.201 131 K C 0.906 177.325 176.600 -0.302 0.000 1.355 131 K CA 0.958 57.122 56.287 -0.205 0.000 0.953 131 K CB 0.879 33.319 32.500 -0.101 0.000 1.316 131 K HN 0.447 nan 8.250 nan 0.000 0.522 132 T N -1.446 112.924 114.554 -0.307 0.000 2.949 132 T HA 0.526 4.875 4.350 -0.001 0.000 0.287 132 T C -0.874 173.594 174.700 -0.387 0.000 1.034 132 T CA -0.828 61.111 62.100 -0.269 0.000 1.018 132 T CB 1.154 69.981 68.868 -0.069 0.000 1.135 132 T HN 0.097 nan 8.240 nan 0.000 0.532 133 W N -0.236 121.114 121.300 0.083 0.000 2.689 133 W HA 0.576 5.236 4.660 -0.001 0.000 0.340 133 W C -0.337 176.205 176.519 0.039 0.000 1.060 133 W CA -0.807 56.591 57.345 0.088 0.000 1.218 133 W CB 2.063 31.581 29.460 0.098 0.000 1.410 133 W HN 0.536 nan 8.180 nan 0.000 0.528 134 T N 2.519 117.255 114.554 0.304 0.000 2.842 134 T HA 0.582 4.932 4.350 -0.001 0.000 0.308 134 T C -0.276 174.485 174.700 0.101 0.000 1.041 134 T CA -0.423 61.770 62.100 0.156 0.000 0.964 134 T CB 0.412 69.360 68.868 0.132 0.000 0.972 134 T HN 0.480 nan 8.240 nan 0.000 0.460 135 A N 2.465 125.283 122.820 -0.004 0.000 2.309 135 A HA 0.809 5.128 4.320 -0.001 0.000 0.298 135 A C 1.274 178.784 177.584 -0.124 0.000 1.165 135 A CA -0.321 51.627 52.037 -0.149 0.000 0.821 135 A CB 0.489 19.326 19.000 -0.272 0.000 1.102 135 A HN 0.920 nan 8.150 nan 0.000 0.500 136 A N 2.444 125.167 122.820 -0.161 0.000 1.823 136 A HA 0.190 4.509 4.320 -0.001 0.000 0.214 136 A C 0.783 178.325 177.584 -0.069 0.000 1.225 136 A CA 1.750 53.746 52.037 -0.068 0.000 0.604 136 A CB -0.728 18.270 19.000 -0.004 0.000 0.878 136 A HN 0.935 nan 8.150 nan 0.000 0.450 137 D N -2.629 117.716 120.400 -0.092 0.000 2.442 137 D HA 0.479 5.118 4.640 -0.001 0.000 0.254 137 D C 0.673 176.892 176.300 -0.135 0.000 1.069 137 D CA -0.664 53.312 54.000 -0.039 0.000 1.017 137 D CB 0.532 41.389 40.800 0.096 0.000 1.172 137 D HN 0.169 nan 8.370 nan 0.000 0.561 138 M N 0.037 119.581 119.600 -0.093 0.000 2.539 138 M HA -0.048 4.431 4.480 -0.001 0.000 0.261 138 M C 1.766 177.902 176.300 -0.274 0.000 1.069 138 M CA 1.001 56.210 55.300 -0.152 0.000 1.081 138 M CB -0.393 32.157 32.600 -0.083 0.000 1.412 138 M HN 0.619 nan 8.290 nan 0.000 0.482 139 A N 0.863 123.503 122.820 -0.300 0.000 1.854 139 A HA 0.053 4.373 4.320 -0.001 0.000 0.214 139 A C 2.393 179.536 177.584 -0.735 0.000 1.192 139 A CA 1.656 53.349 52.037 -0.574 0.000 0.611 139 A CB -0.818 17.741 19.000 -0.736 0.000 0.832 139 A HN 0.470 nan 8.150 nan 0.000 0.442 140 A N -0.917 121.463 122.820 -0.734 0.000 2.125 140 A HA 0.039 4.359 4.320 -0.001 0.000 0.219 140 A C 1.944 179.060 177.584 -0.781 0.000 1.156 140 A CA 1.458 52.779 52.037 -1.193 0.000 0.671 140 A CB -0.474 17.492 19.000 -1.724 0.000 0.794 140 A HN 0.526 nan 8.150 nan 0.000 0.459 141 L N -0.363 120.511 121.223 -0.582 0.000 2.201 141 L HA -0.007 4.332 4.340 -0.001 0.000 0.212 141 L C 2.032 178.529 176.870 -0.622 0.000 1.105 141 L CA 1.321 55.866 54.840 -0.491 0.000 0.775 141 L CB -0.362 41.527 42.059 -0.282 0.000 0.913 141 L HN 0.446 nan 8.230 nan 0.000 0.440 142 I N -1.556 118.666 120.570 -0.582 0.000 2.277 142 I HA -0.232 3.938 4.170 -0.001 0.000 0.243 142 I C 2.074 177.870 176.117 -0.536 0.000 1.094 142 I CA 1.288 62.307 61.300 -0.468 0.000 1.393 142 I CB -0.506 37.152 38.000 -0.569 0.000 1.078 142 I HN 0.165 nan 8.210 nan 0.000 0.417 143 T N 0.714 114.851 114.554 -0.695 0.000 2.803 143 T HA -0.244 4.106 4.350 -0.001 0.000 0.269 143 T C 1.896 175.927 174.700 -1.115 0.000 1.052 143 T CA 1.391 62.960 62.100 -0.886 0.000 1.136 143 T CB -0.204 68.108 68.868 -0.927 0.000 0.864 143 T HN 0.274 nan 8.240 nan 0.000 0.467 144 K N 0.107 119.957 120.400 -0.916 0.000 2.032 144 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 144 K C 2.147 178.428 176.600 -0.532 0.000 1.048 144 K CA 1.448 57.272 56.287 -0.773 0.000 0.927 144 K CB -0.087 32.005 32.500 -0.680 0.000 0.712 144 K HN 0.460 nan 8.250 nan 0.000 0.441 145 H N 0.331 119.262 119.070 -0.231 0.000 2.436 145 H HA 0.005 4.560 4.556 -0.001 0.000 0.294 145 H C 1.888 177.174 175.328 -0.070 0.000 1.048 145 H CA 0.852 56.840 56.048 -0.100 0.000 1.353 145 H CB 0.065 29.773 29.762 -0.089 0.000 1.414 145 H HN 0.221 nan 8.280 nan 0.000 0.536 146 K N 0.119 120.465 120.400 -0.091 0.000 2.032 146 K HA -0.168 4.152 4.320 -0.001 0.000 0.209 146 K C 2.006 178.703 176.600 0.162 0.000 1.048 146 K CA 1.338 57.618 56.287 -0.012 0.000 0.927 146 K CB -0.043 32.387 32.500 -0.116 0.000 0.712 146 K HN 0.268 nan 8.250 nan 0.000 0.441 147 W N 1.572 122.806 121.300 -0.109 0.000 2.418 147 W HA -0.031 4.628 4.660 -0.001 0.000 0.292 147 W C 1.802 178.387 176.519 0.109 0.000 1.213 147 W CA 0.419 57.726 57.345 -0.064 0.000 1.283 147 W CB -0.756 28.517 29.460 -0.311 0.000 1.119 147 W HN 0.209 nan 8.180 nan 0.000 0.542 148 E N -0.086 120.328 120.200 0.356 0.000 2.077 148 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 148 E C 2.028 178.762 176.600 0.222 0.000 0.989 148 E CA 1.093 57.690 56.400 0.328 0.000 0.800 148 E CB -0.251 29.627 29.700 0.297 0.000 0.746 148 E HN 0.171 nan 8.360 nan 0.000 0.452 149 Q N -0.436 119.473 119.800 0.182 0.000 2.297 149 Q HA -0.014 4.326 4.340 -0.001 0.000 0.204 149 Q C 1.458 177.529 176.000 0.117 0.000 0.962 149 Q CA 0.951 56.830 55.803 0.126 0.000 0.879 149 Q CB 0.251 29.048 28.738 0.098 0.000 0.947 149 Q HN 0.193 nan 8.270 nan 0.000 0.462 150 A N -0.648 122.263 122.820 0.150 0.000 2.423 150 A HA 0.439 4.759 4.320 -0.001 0.000 0.246 150 A C 1.253 178.903 177.584 0.111 0.000 1.278 150 A CA 0.484 52.591 52.037 0.117 0.000 0.903 150 A CB -0.022 19.051 19.000 0.123 0.000 0.997 150 A HN 0.296 nan 8.150 nan 0.000 0.510 151 G N 0.455 109.342 108.800 0.145 0.000 2.258 151 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.274 151 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.274 151 G C 0.720 175.700 174.900 0.133 0.000 1.021 151 G CA 1.018 46.198 45.100 0.133 0.000 0.798 151 G HN 0.592 nan 8.290 nan 0.000 0.507 152 E N 0.280 120.580 120.200 0.167 0.000 2.160 152 E HA 0.044 4.394 4.350 -0.001 0.000 0.195 152 E C 2.623 179.336 176.600 0.187 0.000 0.991 152 E CA 2.307 58.745 56.400 0.064 0.000 0.810 152 E CB -0.627 28.942 29.700 -0.218 0.000 0.742 152 E HN 0.972 nan 8.360 nan 0.000 0.466 153 A N 1.241 124.271 122.820 0.349 0.000 1.902 153 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 153 A C 1.970 179.569 177.584 0.026 0.000 1.181 153 A CA 1.753 53.882 52.037 0.152 0.000 0.623 153 A CB -0.655 18.299 19.000 -0.077 0.000 0.818 153 A HN 0.492 nan 8.150 nan 0.000 0.443 154 E N -0.765 119.462 120.200 0.044 0.000 2.285 154 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 154 E C 2.004 178.623 176.600 0.031 0.000 0.997 154 E CA 0.414 56.827 56.400 0.021 0.000 0.845 154 E CB -0.311 29.404 29.700 0.024 0.000 0.782 154 E HN 0.461 nan 8.360 nan 0.000 0.491 155 R N 1.118 121.643 120.500 0.041 0.000 2.090 155 R HA 0.032 4.372 4.340 -0.001 0.000 0.228 155 R C 2.308 178.640 176.300 0.053 0.000 1.110 155 R CA 0.568 56.686 56.100 0.030 0.000 0.973 155 R CB -0.314 29.985 30.300 -0.001 0.000 0.869 155 R HN 0.302 nan 8.270 nan 0.000 0.440 156 L N 0.450 121.713 121.223 0.066 0.000 2.095 156 L HA -0.109 4.230 4.340 -0.001 0.000 0.204 156 L C 2.825 179.781 176.870 0.143 0.000 1.080 156 L CA 1.025 55.940 54.840 0.125 0.000 0.759 156 L CB -0.306 41.833 42.059 0.132 0.000 0.914 156 L HN 0.136 nan 8.230 nan 0.000 0.439 157 R N 0.121 120.654 120.500 0.055 0.000 2.096 157 R HA -0.244 4.095 4.340 -0.001 0.000 0.240 157 R C 2.187 178.497 176.300 0.016 0.000 1.139 157 R CA 1.791 57.899 56.100 0.013 0.000 0.952 157 R CB -0.446 29.841 30.300 -0.020 0.000 0.854 157 R HN 0.440 nan 8.270 nan 0.000 0.436 158 A N 0.283 123.124 122.820 0.035 0.000 1.917 158 A HA -0.262 4.058 4.320 -0.001 0.000 0.219 158 A C 2.075 179.685 177.584 0.043 0.000 1.182 158 A CA 1.673 53.729 52.037 0.032 0.000 0.633 158 A CB -1.035 17.991 19.000 0.042 0.000 0.819 158 A HN 0.713 nan 8.150 nan 0.000 0.448 159 Y N 0.354 120.650 120.300 -0.008 0.000 2.145 159 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 159 Y C 1.935 177.840 175.900 0.007 0.000 1.145 159 Y CA 1.833 59.933 58.100 -0.001 0.000 1.148 159 Y CB -0.445 38.006 38.460 -0.014 0.000 0.981 159 Y HN 0.212 nan 8.280 nan 0.000 0.507 160 L N 0.229 121.274 121.223 -0.297 0.000 1.994 160 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 160 L C 2.418 179.127 176.870 -0.267 0.000 1.071 160 L CA 2.032 56.648 54.840 -0.372 0.000 0.745 160 L CB -0.618 41.360 42.059 -0.136 0.000 0.892 160 L HN 0.273 nan 8.230 nan 0.000 0.431 161 E N -0.392 119.721 120.200 -0.146 0.000 2.268 161 E HA -0.096 4.254 4.350 -0.001 0.000 0.195 161 E C 1.691 178.236 176.600 -0.093 0.000 0.995 161 E CA 0.777 57.119 56.400 -0.097 0.000 0.836 161 E CB -0.035 29.631 29.700 -0.058 0.000 0.763 161 E HN 0.596 nan 8.360 nan 0.000 0.491 162 G N 0.658 109.393 108.800 -0.109 0.000 2.601 162 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.214 162 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.214 162 G C 1.372 176.236 174.900 -0.060 0.000 2.067 162 G CA 0.304 45.365 45.100 -0.065 0.000 0.774 162 G HN 0.023 nan 8.290 nan 0.000 0.729 163 T N 0.306 114.847 114.554 -0.021 0.000 2.778 163 T HA -0.233 4.116 4.350 -0.001 0.000 0.269 163 T C 2.257 177.003 174.700 0.078 0.000 1.050 163 T CA 1.578 63.748 62.100 0.117 0.000 1.137 163 T CB -0.522 68.479 68.868 0.222 0.000 0.860 163 T HN 0.363 nan 8.240 nan 0.000 0.468 164 c N 1.655 120.075 118.600 -0.299 0.000 2.508 164 c HA -0.029 4.541 4.570 -0.001 0.000 0.280 164 c C 2.900 176.989 174.090 -0.002 0.000 1.262 164 c CA 0.914 57.109 56.329 -0.224 0.000 1.706 164 c CB -1.221 40.938 42.510 -0.585 0.000 2.078 164 c HN 0.528 nan 8.230 nan 0.000 0.480 165 V N 0.053 119.928 119.914 -0.065 0.000 2.594 165 V HA -0.141 3.979 4.120 -0.001 0.000 0.253 165 V C 2.083 178.179 176.094 0.003 0.000 1.069 165 V CA 2.346 64.637 62.300 -0.015 0.000 1.082 165 V CB -1.127 30.671 31.823 -0.042 0.000 0.680 165 V HN 0.649 nan 8.190 nan 0.000 0.469 166 E N -0.351 119.845 120.200 -0.007 0.000 2.033 166 E HA -0.134 4.216 4.350 -0.001 0.000 0.189 166 E C 1.903 178.427 176.600 -0.127 0.000 0.979 166 E CA 1.505 57.856 56.400 -0.080 0.000 0.802 166 E CB -0.291 29.335 29.700 -0.123 0.000 0.763 166 E HN 0.723 nan 8.360 nan 0.000 0.449 167 W N 1.256 122.484 121.300 -0.119 0.000 2.392 167 W HA -0.135 4.525 4.660 -0.000 0.000 0.279 167 W C 2.177 178.493 176.519 -0.339 0.000 1.225 167 W CA 0.271 57.433 57.345 -0.306 0.000 1.233 167 W CB -0.342 28.980 29.460 -0.230 0.000 1.122 167 W HN 0.132 nan 8.180 nan 0.000 0.561 168 L N 1.286 122.622 121.223 0.187 0.000 1.990 168 L HA -0.211 4.129 4.340 -0.001 0.000 0.213 168 L C 2.271 179.208 176.870 0.112 0.000 1.072 168 L CA 1.957 56.944 54.840 0.244 0.000 0.755 168 L CB -1.018 41.153 42.059 0.188 0.000 0.889 168 L HN -0.034 nan 8.230 nan 0.000 0.432 169 R N -0.868 119.643 120.500 0.018 0.000 2.073 169 R HA -0.179 4.161 4.340 -0.001 0.000 0.234 169 R C 2.430 178.696 176.300 -0.057 0.000 1.134 169 R CA 1.599 57.688 56.100 -0.019 0.000 0.952 169 R CB -0.543 29.727 30.300 -0.050 0.000 0.850 169 R HN 0.414 nan 8.270 nan 0.000 0.433 170 R N 0.402 120.809 120.500 -0.155 0.000 2.103 170 R HA -0.236 4.104 4.340 -0.001 0.000 0.234 170 R C 2.023 178.326 176.300 0.004 0.000 1.132 170 R CA 2.075 58.062 56.100 -0.189 0.000 0.925 170 R CB -0.476 29.560 30.300 -0.440 0.000 0.842 170 R HN 0.187 nan 8.270 nan 0.000 0.430 171 Y N 0.929 121.351 120.300 0.202 0.000 2.114 171 Y HA -0.223 4.326 4.550 -0.001 0.000 0.282 171 Y C 2.279 178.153 175.900 -0.043 0.000 1.165 171 Y CA 1.322 59.597 58.100 0.292 0.000 1.148 171 Y CB -0.791 37.854 38.460 0.308 0.000 0.972 171 Y HN 0.110 nan 8.280 nan 0.000 0.504 172 L N -0.215 121.033 121.223 0.042 0.000 2.447 172 L HA -0.207 4.132 4.340 -0.001 0.000 0.225 172 L C 2.374 179.161 176.870 -0.138 0.000 1.148 172 L CA 1.333 56.081 54.840 -0.153 0.000 0.808 172 L CB -0.299 41.696 42.059 -0.106 0.000 0.928 172 L HN 0.229 nan 8.230 nan 0.000 0.448 173 K N -0.659 119.706 120.400 -0.059 0.000 2.306 173 K HA 0.001 4.320 4.320 -0.001 0.000 0.200 173 K C 1.774 178.363 176.600 -0.018 0.000 1.083 173 K CA 0.160 56.420 56.287 -0.044 0.000 0.959 173 K CB 0.282 32.765 32.500 -0.029 0.000 0.994 173 K HN 0.132 nan 8.250 nan 0.000 0.492 174 N N 0.617 119.357 118.700 0.067 0.000 2.061 174 N HA -0.124 4.615 4.740 -0.001 0.000 0.193 174 N C 1.044 176.617 175.510 0.105 0.000 1.030 174 N CA 1.629 54.784 53.050 0.175 0.000 0.856 174 N CB -0.226 38.515 38.487 0.423 0.000 1.023 174 N HN 0.294 nan 8.380 nan 0.000 0.424 175 G N 0.212 108.895 108.800 -0.195 0.000 4.828 175 G HA2 0.026 3.985 3.960 -0.001 0.000 0.294 175 G HA3 0.026 3.985 3.960 -0.001 0.000 0.294 175 G C 0.750 175.315 174.900 -0.558 0.000 1.288 175 G CA -0.393 44.380 45.100 -0.545 0.000 0.987 175 G HN 0.303 nan 8.290 nan 0.000 0.587 176 N N 0.833 119.363 118.700 -0.284 0.000 2.244 176 N HA -0.122 4.617 4.740 -0.001 0.000 0.183 176 N C 2.049 177.475 175.510 -0.141 0.000 1.016 176 N CA 1.192 54.117 53.050 -0.209 0.000 0.866 176 N CB -0.121 38.298 38.487 -0.112 0.000 0.980 176 N HN 0.203 nan 8.380 nan 0.000 0.430 177 A N -0.028 122.728 122.820 -0.105 0.000 2.125 177 A HA -0.036 4.284 4.320 -0.001 0.000 0.219 177 A C 1.934 179.497 177.584 -0.035 0.000 1.156 177 A CA 1.668 53.679 52.037 -0.042 0.000 0.671 177 A CB -0.519 18.474 19.000 -0.013 0.000 0.794 177 A HN 0.518 nan 8.150 nan 0.000 0.459 178 T N -1.238 113.246 114.554 -0.116 0.000 3.026 178 T HA 0.228 4.578 4.350 -0.001 0.000 0.245 178 T C 1.535 176.225 174.700 -0.016 0.000 1.004 178 T CA 0.504 62.560 62.100 -0.074 0.000 1.069 178 T CB -0.058 68.728 68.868 -0.136 0.000 1.005 178 T HN 0.291 nan 8.240 nan 0.000 0.472 179 L N 0.456 121.585 121.223 -0.156 0.000 2.354 179 L HA 0.349 4.688 4.340 -0.001 0.000 0.212 179 L C 1.355 178.222 176.870 -0.006 0.000 1.091 179 L CA 0.673 55.472 54.840 -0.068 0.000 0.828 179 L CB -0.066 41.788 42.059 -0.341 0.000 0.973 179 L HN 0.148 nan 8.230 nan 0.000 0.461 180 L N 0.436 121.640 121.223 -0.032 0.000 2.791 180 L HA 0.187 4.526 4.340 -0.001 0.000 0.239 180 L C 0.887 177.793 176.870 0.060 0.000 1.203 180 L CA -0.166 54.684 54.840 0.016 0.000 1.002 180 L CB -0.253 41.808 42.059 0.002 0.000 1.295 180 L HN 0.223 nan 8.230 nan 0.000 0.504 181 R N -0.137 120.436 120.500 0.121 0.000 2.532 181 R HA 0.467 4.806 4.340 -0.001 0.000 0.272 181 R C -0.976 175.424 176.300 0.167 0.000 1.032 181 R CA -0.238 55.955 56.100 0.155 0.000 1.089 181 R CB 1.289 31.710 30.300 0.202 0.000 1.098 181 R HN -0.150 nan 8.270 nan 0.000 0.526 182 T N 2.518 117.166 114.554 0.156 0.000 2.864 182 T HA 0.201 4.550 4.350 -0.001 0.000 0.299 182 T C -1.509 173.331 174.700 0.235 0.000 1.011 182 T CA -0.757 61.442 62.100 0.166 0.000 0.975 182 T CB 1.146 70.073 68.868 0.098 0.000 0.962 182 T HN 0.500 nan 8.240 nan 0.000 0.448 183 D N 2.327 122.925 120.400 0.330 0.000 2.274 183 D HA 0.361 5.001 4.640 -0.001 0.000 0.239 183 D C 0.137 176.608 176.300 0.286 0.000 1.104 183 D CA -0.171 53.999 54.000 0.283 0.000 0.840 183 D CB 1.324 42.299 40.800 0.291 0.000 1.100 183 D HN 0.303 nan 8.370 nan 0.000 0.477 184 S N 3.170 118.998 115.700 0.215 0.000 2.576 184 S HA 0.264 4.733 4.470 -0.001 0.000 0.276 184 S C -2.185 172.504 174.600 0.149 0.000 1.339 184 S CA -0.944 57.369 58.200 0.187 0.000 1.039 184 S CB 0.670 63.955 63.200 0.141 0.000 0.902 184 S HN 0.355 nan 8.310 nan 0.000 0.516 185 P HA 0.259 nan 4.420 nan 0.000 0.287 185 P C -1.100 176.268 177.300 0.113 0.000 1.307 185 P CA -0.495 62.675 63.100 0.118 0.000 0.777 185 P CB 0.408 32.035 31.700 -0.121 0.000 0.883 186 K N 2.427 122.923 120.400 0.161 0.000 2.143 186 K HA 0.710 5.030 4.320 -0.001 0.000 0.272 186 K C 0.145 176.871 176.600 0.210 0.000 1.001 186 K CA -0.594 55.780 56.287 0.145 0.000 0.915 186 K CB 1.441 34.018 32.500 0.128 0.000 1.047 186 K HN 0.461 nan 8.250 nan 0.000 0.458 187 A N 2.202 125.144 122.820 0.203 0.000 2.486 187 A HA 0.753 5.072 4.320 -0.001 0.000 0.289 187 A C -1.235 176.573 177.584 0.373 0.000 1.176 187 A CA -0.633 51.560 52.037 0.260 0.000 0.757 187 A CB 1.231 20.295 19.000 0.107 0.000 1.337 187 A HN 0.983 nan 8.150 nan 0.000 0.423 188 H N -2.600 116.583 119.070 0.188 0.000 2.935 188 H HA 0.584 5.140 4.556 -0.001 0.000 0.297 188 H C -2.265 173.243 175.328 0.300 0.000 1.423 188 H CA -0.700 55.466 56.048 0.196 0.000 1.161 188 H CB 0.301 30.162 29.762 0.166 0.000 1.841 188 H HN 0.684 nan 8.280 nan 0.000 0.506 189 V N 1.589 121.715 119.914 0.353 0.000 2.604 189 V HA 0.516 4.636 4.120 -0.001 0.000 0.305 189 V C 0.298 176.650 176.094 0.429 0.000 1.043 189 V CA -0.224 62.307 62.300 0.385 0.000 0.888 189 V CB 1.736 33.840 31.823 0.468 0.000 0.995 189 V HN 1.060 nan 8.190 nan 0.000 0.429 190 T N 0.149 114.897 114.554 0.323 0.000 2.940 190 T HA 0.594 4.944 4.350 -0.001 0.000 0.288 190 T C -0.764 173.841 174.700 -0.158 0.000 1.033 190 T CA -0.628 61.565 62.100 0.155 0.000 1.033 190 T CB 1.899 70.866 68.868 0.166 0.000 1.079 190 T HN 0.753 nan 8.240 nan 0.000 0.496 191 H N 0.948 119.716 119.070 -0.503 0.000 2.589 191 H HA 0.376 4.931 4.556 -0.001 0.000 0.351 191 H C -1.319 173.544 175.328 -0.775 0.000 1.074 191 H CA -0.548 55.060 56.048 -0.732 0.000 1.203 191 H CB 1.339 30.491 29.762 -1.017 0.000 1.558 191 H HN 0.747 nan 8.280 nan 0.000 0.522 192 H N 2.605 121.354 119.070 -0.535 0.000 2.782 192 H HA 0.154 4.709 4.556 -0.001 0.000 0.347 192 H C 0.107 175.208 175.328 -0.378 0.000 1.038 192 H CA -0.584 55.285 56.048 -0.299 0.000 1.255 192 H CB 1.865 31.496 29.762 -0.218 0.000 1.623 192 H HN 0.672 nan 8.280 nan 0.000 0.525 193 S N 3.374 119.038 115.700 -0.061 0.000 2.596 193 S HA 0.521 4.990 4.470 -0.001 0.000 0.260 193 S C 0.412 174.961 174.600 -0.084 0.000 1.336 193 S CA -0.570 57.585 58.200 -0.075 0.000 0.993 193 S CB 1.713 64.921 63.200 0.012 0.000 0.923 193 S HN 0.656 nan 8.310 nan 0.000 0.567 194 R N -0.230 120.221 120.500 -0.082 0.000 2.716 194 R HA 0.437 4.776 4.340 -0.001 0.000 0.271 194 R C -3.145 173.123 176.300 -0.055 0.000 1.028 194 R CA -1.913 54.141 56.100 -0.077 0.000 0.883 194 R CB 1.413 31.648 30.300 -0.108 0.000 1.250 194 R HN 0.465 nan 8.270 nan 0.000 0.465 195 P HA -0.029 nan 4.420 nan 0.000 0.268 195 P C -0.736 176.544 177.300 -0.034 0.000 1.208 195 P CA 0.457 63.537 63.100 -0.034 0.000 0.777 195 P CB 0.430 32.110 31.700 -0.032 0.000 0.875 196 E N 1.555 121.741 120.200 -0.023 0.000 2.553 196 E HA -0.310 4.039 4.350 -0.001 0.000 0.264 196 E C -0.824 175.763 176.600 -0.021 0.000 1.068 196 E CA 0.589 56.977 56.400 -0.020 0.000 0.774 196 E CB -2.021 27.665 29.700 -0.023 0.000 1.349 196 E HN 0.610 nan 8.360 nan 0.000 0.404 197 D N -0.356 120.032 120.400 -0.020 0.000 2.701 197 D HA -0.200 4.439 4.640 -0.001 0.000 0.235 197 D C -0.381 175.898 176.300 -0.035 0.000 1.155 197 D CA 1.680 55.669 54.000 -0.017 0.000 0.649 197 D CB -0.160 40.639 40.800 -0.002 0.000 1.050 197 D HN 0.303 nan 8.370 nan 0.000 0.425 198 K N -0.529 119.834 120.400 -0.061 0.000 2.211 198 K HA 0.819 5.138 4.320 -0.001 0.000 0.237 198 K C -0.016 176.491 176.600 -0.155 0.000 1.002 198 K CA -0.889 55.339 56.287 -0.098 0.000 0.885 198 K CB 2.143 34.584 32.500 -0.097 0.000 1.136 198 K HN -0.058 nan 8.250 nan 0.000 0.448 199 V N 0.667 120.441 119.914 -0.233 0.000 2.777 199 V HA 0.223 4.343 4.120 -0.001 0.000 0.306 199 V C -0.777 175.050 176.094 -0.445 0.000 1.112 199 V CA -0.819 61.253 62.300 -0.379 0.000 0.917 199 V CB 2.330 33.877 31.823 -0.460 0.000 1.018 199 V HN 0.734 nan 8.190 nan 0.000 0.426 200 T N 6.321 120.606 114.554 -0.449 0.000 2.744 200 T HA 0.630 4.980 4.350 -0.001 0.000 0.291 200 T C -0.404 173.991 174.700 -0.508 0.000 0.957 200 T CA -0.120 61.743 62.100 -0.394 0.000 1.002 200 T CB 0.347 69.086 68.868 -0.215 0.000 0.919 200 T HN 0.350 nan 8.240 nan 0.000 0.468 201 L N 4.014 124.896 121.223 -0.569 0.000 2.305 201 L HA 0.598 4.938 4.340 -0.001 0.000 0.284 201 L C 0.253 176.886 176.870 -0.396 0.000 1.013 201 L CA -0.847 53.665 54.840 -0.546 0.000 0.819 201 L CB 1.690 43.320 42.059 -0.715 0.000 1.227 201 L HN 0.410 nan 8.230 nan 0.000 0.417 202 R N 2.493 122.933 120.500 -0.099 0.000 2.514 202 R HA 0.529 4.868 4.340 -0.001 0.000 0.301 202 R C -1.320 175.137 176.300 0.261 0.000 0.962 202 R CA -0.416 55.701 56.100 0.028 0.000 0.882 202 R CB 1.831 32.038 30.300 -0.155 0.000 1.143 202 R HN 0.693 nan 8.270 nan 0.000 0.452 203 c N 6.434 125.228 118.600 0.323 0.000 2.293 203 c HA 0.561 5.130 4.570 -0.001 0.000 0.323 203 c C -1.165 172.908 174.090 -0.027 0.000 1.240 203 c CA -0.715 55.736 56.329 0.204 0.000 1.497 203 c CB -0.640 41.929 42.510 0.099 0.000 2.171 203 c HN 0.892 nan 8.230 nan 0.000 0.465 204 W N 4.521 125.774 121.300 -0.079 0.000 2.417 204 W HA 0.609 5.268 4.660 -0.001 0.000 0.317 204 W C 0.127 176.636 176.519 -0.017 0.000 1.121 204 W CA -0.318 56.979 57.345 -0.079 0.000 1.208 204 W CB 1.392 30.605 29.460 -0.411 0.000 1.253 204 W HN 0.913 nan 8.180 nan 0.000 0.533 205 A N 4.942 127.982 122.820 0.366 0.000 2.335 205 A HA 0.854 5.174 4.320 -0.001 0.000 0.304 205 A C -1.180 176.708 177.584 0.508 0.000 1.118 205 A CA -0.606 51.635 52.037 0.341 0.000 0.757 205 A CB 0.610 19.731 19.000 0.201 0.000 1.188 205 A HN 0.658 nan 8.150 nan 0.000 0.460 206 L N 1.038 122.524 121.223 0.438 0.000 2.283 206 L HA 0.748 5.088 4.340 -0.001 0.000 0.259 206 L C 1.205 178.232 176.870 0.261 0.000 1.027 206 L CA -0.617 54.426 54.840 0.338 0.000 0.828 206 L CB 1.418 43.642 42.059 0.275 0.000 1.380 206 L HN 1.153 nan 8.230 nan 0.000 0.425 207 G N 1.489 110.346 108.800 0.095 0.000 2.422 207 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.301 207 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.301 207 G C -0.356 174.620 174.900 0.127 0.000 0.981 207 G CA 0.775 45.906 45.100 0.051 0.000 0.994 207 G HN 0.555 nan 8.290 nan 0.000 0.514 208 F N -2.288 117.718 119.950 0.094 0.000 2.458 208 F HA 0.769 5.296 4.527 -0.001 0.000 0.330 208 F C 0.787 176.753 175.800 0.276 0.000 1.082 208 F CA -2.336 55.690 58.000 0.043 0.000 0.995 208 F CB 1.007 39.849 39.000 -0.262 0.000 1.170 208 F HN -0.039 nan 8.300 nan 0.000 0.478 209 Y N 1.969 122.507 120.300 0.397 0.000 2.422 209 Y HA 0.478 5.028 4.550 -0.001 0.000 0.291 209 Y C -2.240 173.999 175.900 0.565 0.000 1.144 209 Y CA -0.962 57.395 58.100 0.428 0.000 1.208 209 Y CB -1.063 37.559 38.460 0.271 0.000 1.195 209 Y HN 0.352 nan 8.280 nan 0.000 0.535 210 P HA 0.071 nan 4.420 nan 0.000 0.264 210 P C 0.222 177.704 177.300 0.304 0.000 1.193 210 P CA 1.049 64.091 63.100 -0.097 0.000 0.763 210 P CB 0.968 32.623 31.700 -0.075 0.000 0.810 211 A N 2.782 125.536 122.820 -0.111 0.000 2.131 211 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 211 A C 0.925 178.555 177.584 0.076 0.000 1.158 211 A CA 1.082 52.814 52.037 -0.508 0.000 0.665 211 A CB -0.981 17.218 19.000 -1.336 0.000 0.795 211 A HN 0.530 nan 8.150 nan 0.000 0.460 212 D N -0.544 119.904 120.400 0.080 0.000 2.325 212 D HA 0.519 5.159 4.640 -0.001 0.000 0.251 212 D C -0.567 175.803 176.300 0.116 0.000 1.196 212 D CA 0.289 54.323 54.000 0.056 0.000 0.866 212 D CB 0.262 41.052 40.800 -0.017 0.000 1.101 212 D HN 0.292 nan 8.370 nan 0.000 0.476 213 I N 1.938 122.521 120.570 0.022 0.000 3.004 213 I HA 0.360 4.530 4.170 -0.001 0.000 0.305 213 I C -1.222 174.877 176.117 -0.029 0.000 1.312 213 I CA -0.380 60.880 61.300 -0.066 0.000 0.992 213 I CB 2.278 39.967 38.000 -0.519 0.000 1.282 213 I HN 0.226 nan 8.210 nan 0.000 0.449 214 T N 6.099 120.675 114.554 0.036 0.000 2.863 214 T HA 0.640 4.989 4.350 -0.001 0.000 0.285 214 T C -1.001 173.780 174.700 0.134 0.000 1.009 214 T CA -0.496 61.662 62.100 0.098 0.000 0.989 214 T CB 1.512 70.466 68.868 0.142 0.000 1.004 214 T HN 0.288 nan 8.240 nan 0.000 0.455 215 L N 3.386 124.663 121.223 0.089 0.000 2.409 215 L HA 0.692 5.032 4.340 -0.001 0.000 0.272 215 L C -0.062 176.860 176.870 0.086 0.000 0.980 215 L CA -0.824 54.048 54.840 0.054 0.000 0.826 215 L CB 2.197 44.260 42.059 0.007 0.000 1.268 215 L HN 0.819 nan 8.230 nan 0.000 0.407 216 T N -2.286 112.319 114.554 0.085 0.000 2.896 216 T HA 0.574 4.924 4.350 -0.001 0.000 0.297 216 T C -1.419 173.305 174.700 0.041 0.000 1.108 216 T CA -0.740 61.435 62.100 0.125 0.000 1.004 216 T CB 1.722 70.685 68.868 0.159 0.000 1.159 216 T HN 0.362 nan 8.240 nan 0.000 0.499 217 W N 0.972 122.384 121.300 0.186 0.000 2.529 217 W HA 0.615 5.275 4.660 0.000 0.000 0.321 217 W C 0.095 176.756 176.519 0.235 0.000 1.047 217 W CA -0.439 57.043 57.345 0.227 0.000 1.216 217 W CB 1.883 31.454 29.460 0.186 0.000 1.357 217 W HN 0.664 nan 8.180 nan 0.000 0.489 218 Q N 2.468 122.563 119.800 0.492 0.000 2.377 218 Q HA 0.641 4.981 4.340 -0.001 0.000 0.271 218 Q C -1.590 174.562 176.000 0.253 0.000 1.077 218 Q CA -1.372 54.620 55.803 0.315 0.000 0.820 218 Q CB 2.803 31.670 28.738 0.215 0.000 1.347 218 Q HN 0.328 nan 8.270 nan 0.000 0.444 219 L N 2.850 124.127 121.223 0.091 0.000 2.372 219 L HA 0.361 4.701 4.340 -0.001 0.000 0.273 219 L C -0.848 175.986 176.870 -0.059 0.000 0.989 219 L CA 0.267 55.043 54.840 -0.107 0.000 0.841 219 L CB 0.784 42.687 42.059 -0.260 0.000 1.225 219 L HN 0.820 nan 8.230 nan 0.000 0.414 220 N N 3.814 122.487 118.700 -0.046 0.000 2.708 220 N HA -0.236 4.504 4.740 -0.001 0.000 0.249 220 N C 0.895 176.401 175.510 -0.006 0.000 1.097 220 N CA 0.535 53.566 53.050 -0.031 0.000 0.710 220 N CB -1.160 37.284 38.487 -0.072 0.000 1.032 220 N HN 1.225 nan 8.380 nan 0.000 0.551 221 G N -0.342 108.469 108.800 0.020 0.000 2.175 221 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.244 221 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.244 221 G C -0.297 174.598 174.900 -0.008 0.000 0.982 221 G CA 0.497 45.602 45.100 0.007 0.000 0.641 221 G HN 0.771 nan 8.290 nan 0.000 0.527 222 E N 0.548 120.750 120.200 0.004 0.000 2.187 222 E HA 0.616 4.965 4.350 -0.001 0.000 0.268 222 E C -0.652 175.970 176.600 0.037 0.000 0.896 222 E CA -1.005 55.399 56.400 0.007 0.000 0.766 222 E CB 1.684 31.388 29.700 0.007 0.000 1.142 222 E HN 0.369 nan 8.360 nan 0.000 0.408 223 E N 2.902 123.119 120.200 0.028 0.000 2.217 223 E HA 0.068 4.417 4.350 -0.001 0.000 0.279 223 E C -0.441 176.216 176.600 0.096 0.000 1.068 223 E CA -0.628 55.814 56.400 0.069 0.000 0.882 223 E CB 0.590 30.307 29.700 0.029 0.000 1.039 223 E HN 0.360 nan 8.360 nan 0.000 0.418 224 L N 4.471 125.790 121.223 0.161 0.000 2.423 224 L HA 0.163 4.502 4.340 -0.001 0.000 0.249 224 L C 0.956 177.908 176.870 0.137 0.000 1.276 224 L CA 0.305 55.231 54.840 0.143 0.000 1.199 224 L CB -1.696 40.467 42.059 0.173 0.000 1.407 224 L HN 0.609 nan 8.230 nan 0.000 0.410 225 I N -1.748 118.880 120.570 0.096 0.000 2.493 225 I HA -0.211 3.959 4.170 -0.001 0.000 0.254 225 I C 1.833 177.986 176.117 0.059 0.000 1.160 225 I CA 0.966 62.314 61.300 0.079 0.000 1.445 225 I CB -0.297 37.729 38.000 0.043 0.000 1.086 225 I HN 0.469 nan 8.210 nan 0.000 0.433 226 Q N 1.369 121.198 119.800 0.048 0.000 2.033 226 Q HA -0.061 4.278 4.340 -0.001 0.000 0.196 226 Q C 0.449 176.467 176.000 0.029 0.000 0.970 226 Q CA 1.121 56.943 55.803 0.031 0.000 0.828 226 Q CB 0.057 28.810 28.738 0.024 0.000 0.895 226 Q HN 0.428 nan 8.270 nan 0.000 0.440 227 D N 0.189 120.610 120.400 0.035 0.000 3.038 227 D HA 0.145 4.784 4.640 -0.001 0.000 0.243 227 D C -0.293 176.015 176.300 0.012 0.000 1.245 227 D CA 0.339 54.350 54.000 0.019 0.000 0.871 227 D CB -0.040 40.771 40.800 0.018 0.000 1.089 227 D HN 0.208 nan 8.370 nan 0.000 0.464 228 M N 0.006 119.624 119.600 0.030 0.000 2.775 228 M HA 0.473 4.952 4.480 -0.001 0.000 0.296 228 M C -1.430 174.896 176.300 0.043 0.000 1.248 228 M CA -0.671 54.655 55.300 0.044 0.000 0.800 228 M CB 3.045 35.715 32.600 0.118 0.000 1.765 228 M HN -0.131 nan 8.290 nan 0.000 0.472 229 E N 1.100 121.346 120.200 0.076 0.000 2.390 229 E HA 0.740 5.090 4.350 -0.001 0.000 0.277 229 E C -1.983 174.619 176.600 0.003 0.000 0.939 229 E CA -0.736 55.703 56.400 0.065 0.000 0.769 229 E CB 2.673 32.461 29.700 0.146 0.000 1.251 229 E HN 0.680 nan 8.360 nan 0.000 0.450 230 L N -0.364 120.708 121.223 -0.253 0.000 2.933 230 L HA 0.798 5.137 4.340 -0.001 0.000 0.271 230 L C -1.505 174.882 176.870 -0.805 0.000 1.071 230 L CA -1.174 53.291 54.840 -0.626 0.000 0.938 230 L CB 1.362 43.241 42.059 -0.300 0.000 1.534 230 L HN 0.346 nan 8.230 nan 0.000 0.396 231 V N -2.458 116.897 119.914 -0.932 0.000 2.588 231 V HA 0.547 4.667 4.120 -0.001 0.000 0.304 231 V C -0.299 175.593 176.094 -0.336 0.000 1.042 231 V CA -0.550 61.372 62.300 -0.630 0.000 0.877 231 V CB 1.520 32.883 31.823 -0.766 0.000 0.996 231 V HN 0.854 nan 8.190 nan 0.000 0.425 232 E N 2.664 122.749 120.200 -0.192 0.000 2.694 232 E HA 0.068 4.417 4.350 -0.001 0.000 0.250 232 E C 0.417 176.982 176.600 -0.058 0.000 0.963 232 E CA 0.376 56.715 56.400 -0.103 0.000 0.949 232 E CB 0.219 29.879 29.700 -0.067 0.000 0.911 232 E HN 0.854 nan 8.360 nan 0.000 0.500 233 T N 4.088 118.636 114.554 -0.011 0.000 2.902 233 T HA -0.102 4.248 4.350 -0.001 0.000 0.317 233 T C 0.410 175.178 174.700 0.113 0.000 1.064 233 T CA 0.584 62.736 62.100 0.087 0.000 1.130 233 T CB 0.112 69.050 68.868 0.117 0.000 1.073 233 T HN 0.486 nan 8.240 nan 0.000 0.524 234 R N 1.695 122.312 120.500 0.195 0.000 2.774 234 R HA 0.586 4.926 4.340 -0.001 0.000 0.272 234 R C -3.298 173.166 176.300 0.272 0.000 1.000 234 R CA -2.497 53.725 56.100 0.204 0.000 0.906 234 R CB 1.179 31.555 30.300 0.127 0.000 1.227 234 R HN 0.293 nan 8.270 nan 0.000 0.468 235 P HA 0.129 nan 4.420 nan 0.000 0.279 235 P C -0.425 176.802 177.300 -0.121 0.000 1.239 235 P CA -0.319 62.715 63.100 -0.111 0.000 0.789 235 P CB 1.504 33.176 31.700 -0.048 0.000 0.933 236 A N 2.159 124.844 122.820 -0.225 0.000 2.500 236 A HA 0.507 4.826 4.320 -0.001 0.000 0.267 236 A C 1.444 178.960 177.584 -0.114 0.000 1.290 236 A CA 0.311 52.274 52.037 -0.123 0.000 0.928 236 A CB -1.061 17.867 19.000 -0.121 0.000 1.066 236 A HN 0.684 nan 8.150 nan 0.000 0.516 237 G N 0.742 109.465 108.800 -0.129 0.000 2.179 237 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.260 237 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.260 237 G C 0.282 175.120 174.900 -0.104 0.000 0.977 237 G CA 0.933 45.976 45.100 -0.096 0.000 0.641 237 G HN 0.912 nan 8.290 nan 0.000 0.533 238 D N -1.616 118.698 120.400 -0.142 0.000 2.527 238 D HA 0.444 5.083 4.640 -0.001 0.000 0.224 238 D C 1.517 177.712 176.300 -0.175 0.000 1.217 238 D CA 0.669 54.594 54.000 -0.126 0.000 0.819 238 D CB -0.236 40.503 40.800 -0.101 0.000 1.061 238 D HN 1.521 nan 8.370 nan 0.000 0.515 239 G N -0.031 108.610 108.800 -0.265 0.000 2.144 239 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.218 239 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.218 239 G C 0.313 174.867 174.900 -0.577 0.000 0.988 239 G CA 0.307 45.183 45.100 -0.374 0.000 0.659 239 G HN 0.908 nan 8.290 nan 0.000 0.522 240 T N -2.016 112.189 114.554 -0.582 0.000 2.907 240 T HA 0.845 5.194 4.350 -0.001 0.000 0.290 240 T C -0.304 173.870 174.700 -0.876 0.000 1.066 240 T CA -0.987 60.781 62.100 -0.555 0.000 1.012 240 T CB 2.428 71.163 68.868 -0.221 0.000 1.184 240 T HN 0.461 nan 8.240 nan 0.000 0.522 241 F N 0.398 120.072 119.950 -0.460 0.000 2.613 241 F HA 0.752 5.278 4.527 -0.001 0.000 0.342 241 F C 0.325 175.527 175.800 -0.996 0.000 1.066 241 F CA -0.859 56.749 58.000 -0.653 0.000 1.002 241 F CB 1.928 40.575 39.000 -0.589 0.000 1.319 241 F HN 0.929 nan 8.300 nan 0.000 0.495 242 Q N 0.539 120.200 119.800 -0.231 0.000 2.534 242 Q HA 0.646 4.985 4.340 -0.001 0.000 0.290 242 Q C -1.993 174.213 176.000 0.343 0.000 0.991 242 Q CA -1.216 54.663 55.803 0.127 0.000 0.783 242 Q CB 3.341 32.215 28.738 0.227 0.000 1.470 242 Q HN 0.691 nan 8.270 nan 0.000 0.406 243 K N 0.934 121.589 120.400 0.426 0.000 2.568 243 K HA 0.532 4.851 4.320 -0.001 0.000 0.273 243 K C -1.999 174.676 176.600 0.124 0.000 0.951 243 K CA -0.596 55.812 56.287 0.201 0.000 0.854 243 K CB 1.954 34.562 32.500 0.180 0.000 1.424 243 K HN 0.799 nan 8.250 nan 0.000 0.427 244 W N 1.196 122.379 121.300 -0.195 0.000 3.032 244 W HA 0.817 5.477 4.660 -0.001 0.000 0.335 244 W C -1.982 174.393 176.519 -0.240 0.000 1.154 244 W CA -1.024 56.043 57.345 -0.464 0.000 1.204 244 W CB 1.458 30.139 29.460 -1.297 0.000 1.416 244 W HN 0.681 nan 8.180 nan 0.000 0.521 245 A N 2.524 125.531 122.820 0.310 0.000 2.398 245 A HA 0.674 4.993 4.320 -0.001 0.000 0.301 245 A C -0.719 177.221 177.584 0.593 0.000 1.041 245 A CA -0.357 51.905 52.037 0.374 0.000 0.711 245 A CB 1.669 20.837 19.000 0.279 0.000 1.240 245 A HN 0.899 nan 8.150 nan 0.000 0.420 246 S N 0.773 116.738 115.700 0.440 0.000 2.677 246 S HA 0.890 5.360 4.470 -0.001 0.000 0.304 246 S C -0.993 173.471 174.600 -0.227 0.000 1.108 246 S CA -0.517 57.715 58.200 0.053 0.000 0.944 246 S CB 1.732 64.923 63.200 -0.014 0.000 1.127 246 S HN 2.101 nan 8.310 nan 0.000 0.511 247 V N 1.031 120.605 119.914 -0.566 0.000 3.000 247 V HA 0.551 4.670 4.120 -0.001 0.000 0.300 247 V C -1.533 174.243 176.094 -0.530 0.000 1.251 247 V CA -0.615 61.365 62.300 -0.533 0.000 0.972 247 V CB 2.068 33.461 31.823 -0.717 0.000 1.065 247 V HN 0.994 nan 8.190 nan 0.000 0.431 248 V N 6.705 126.405 119.914 -0.358 0.000 2.432 248 V HA 0.657 4.776 4.120 -0.001 0.000 0.275 248 V C 0.091 175.958 176.094 -0.378 0.000 1.043 248 V CA 0.040 62.137 62.300 -0.338 0.000 0.925 248 V CB 1.303 33.000 31.823 -0.210 0.000 0.985 248 V HN 0.984 nan 8.190 nan 0.000 0.466 249 V N 3.653 123.292 119.914 -0.458 0.000 3.040 249 V HA 0.783 4.903 4.120 -0.001 0.000 0.312 249 V C -2.697 173.263 176.094 -0.223 0.000 1.115 249 V CA -2.633 59.387 62.300 -0.467 0.000 0.998 249 V CB 2.346 33.540 31.823 -1.049 0.000 1.042 249 V HN 0.656 nan 8.190 nan 0.000 0.433 250 P HA 0.176 nan 4.420 nan 0.000 0.271 250 P C -0.399 176.904 177.300 0.005 0.000 1.216 250 P CA -0.189 62.911 63.100 0.001 0.000 0.776 250 P CB 1.045 32.794 31.700 0.082 0.000 0.881 251 L N 2.818 124.039 121.223 -0.002 0.000 2.485 251 L HA 0.275 4.614 4.340 -0.001 0.000 0.275 251 L C 1.548 178.453 176.870 0.058 0.000 1.207 251 L CA 1.966 56.815 54.840 0.015 0.000 0.855 251 L CB -0.904 41.163 42.059 0.013 0.000 1.114 251 L HN 0.854 nan 8.230 nan 0.000 0.485 252 G N 3.243 112.088 108.800 0.075 0.000 2.245 252 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.264 252 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.264 252 G C 0.777 175.723 174.900 0.078 0.000 0.985 252 G CA 0.621 45.772 45.100 0.084 0.000 0.625 252 G HN 0.620 nan 8.290 nan 0.000 0.536 253 K N 0.910 121.382 120.400 0.120 0.000 3.010 253 K HA 0.216 4.536 4.320 -0.001 0.000 0.211 253 K C 1.308 178.076 176.600 0.280 0.000 1.146 253 K CA 0.303 56.703 56.287 0.189 0.000 1.070 253 K CB 0.314 33.044 32.500 0.383 0.000 0.908 253 K HN 0.630 nan 8.250 nan 0.000 0.463 254 E N -0.197 120.113 120.200 0.185 0.000 2.364 254 E HA -0.083 4.267 4.350 -0.001 0.000 0.196 254 E C 0.974 177.794 176.600 0.367 0.000 0.990 254 E CA 0.331 56.902 56.400 0.285 0.000 0.886 254 E CB 0.159 29.927 29.700 0.113 0.000 0.866 254 E HN 0.307 nan 8.360 nan 0.000 0.493 255 Q N 0.034 119.932 119.800 0.162 0.000 2.488 255 Q HA -0.050 4.290 4.340 -0.001 0.000 0.211 255 Q C 0.552 176.632 176.000 0.134 0.000 0.967 255 Q CA 0.698 56.575 55.803 0.123 0.000 0.926 255 Q CB -0.164 28.557 28.738 -0.029 0.000 0.992 255 Q HN 0.316 nan 8.270 nan 0.000 0.506 256 Y N -1.374 119.061 120.300 0.224 0.000 2.490 256 Y HA 0.050 4.599 4.550 -0.001 0.000 0.281 256 Y C -0.218 175.643 175.900 -0.064 0.000 1.174 256 Y CA -0.189 57.938 58.100 0.045 0.000 1.295 256 Y CB 0.067 38.492 38.460 -0.058 0.000 1.062 256 Y HN 0.009 nan 8.280 nan 0.000 0.522 257 Y N -0.373 120.124 120.300 0.328 0.000 2.364 257 Y HA 0.493 5.043 4.550 -0.001 0.000 0.340 257 Y C 0.482 176.646 175.900 0.440 0.000 0.975 257 Y CA -1.436 56.896 58.100 0.387 0.000 1.089 257 Y CB 1.599 40.276 38.460 0.361 0.000 1.192 257 Y HN -0.167 nan 8.280 nan 0.000 0.454 258 T N -0.986 113.872 114.554 0.506 0.000 2.907 258 T HA 0.546 4.895 4.350 -0.001 0.000 0.292 258 T C -0.917 173.658 174.700 -0.209 0.000 1.043 258 T CA -0.850 61.343 62.100 0.156 0.000 1.003 258 T CB 1.462 70.341 68.868 0.019 0.000 1.084 258 T HN 0.754 nan 8.240 nan 0.000 0.483 259 c N 2.719 120.917 118.600 -0.670 0.000 2.376 259 c HA 0.644 5.213 4.570 -0.001 0.000 0.335 259 c C -0.617 173.059 174.090 -0.690 0.000 1.229 259 c CA -0.355 55.396 56.329 -0.963 0.000 1.867 259 c CB -0.439 41.408 42.510 -1.105 0.000 2.319 259 c HN 1.000 nan 8.230 nan 0.000 0.515 260 H N 4.172 123.022 119.070 -0.366 0.000 2.658 260 H HA 0.444 4.999 4.556 -0.001 0.000 0.337 260 H C -0.967 174.123 175.328 -0.396 0.000 1.009 260 H CA -0.270 55.583 56.048 -0.325 0.000 1.231 260 H CB 1.797 31.481 29.762 -0.129 0.000 1.508 260 H HN 0.507 nan 8.280 nan 0.000 0.517 261 V N 4.950 124.601 119.914 -0.439 0.000 2.357 261 V HA 0.177 4.296 4.120 -0.001 0.000 0.284 261 V C -0.741 175.050 176.094 -0.504 0.000 1.018 261 V CA -0.768 61.326 62.300 -0.344 0.000 0.841 261 V CB 0.527 32.216 31.823 -0.223 0.000 0.991 261 V HN 0.593 nan 8.190 nan 0.000 0.437 262 Y N 4.269 124.545 120.300 -0.040 0.000 2.417 262 Y HA 0.670 5.219 4.550 -0.001 0.000 0.336 262 Y C 0.120 176.008 175.900 -0.019 0.000 0.961 262 Y CA -0.278 57.805 58.100 -0.028 0.000 1.215 262 Y CB 0.963 39.401 38.460 -0.036 0.000 1.120 262 Y HN 0.800 nan 8.280 nan 0.000 0.499 263 H N 0.194 119.239 119.070 -0.042 0.000 2.980 263 H HA 0.234 4.789 4.556 -0.001 0.000 0.367 263 H C 0.672 175.976 175.328 -0.039 0.000 1.206 263 H CA -0.694 55.301 56.048 -0.089 0.000 1.126 263 H CB 1.814 31.460 29.762 -0.194 0.000 1.838 263 H HN 0.623 nan 8.280 nan 0.000 0.552 264 Q N 1.839 121.023 119.800 -1.026 0.000 2.152 264 Q HA -0.082 4.257 4.340 -0.001 0.000 0.206 264 Q C 1.242 177.100 176.000 -0.237 0.000 0.985 264 Q CA 1.862 57.321 55.803 -0.573 0.000 0.863 264 Q CB -0.298 28.063 28.738 -0.629 0.000 0.904 264 Q HN 0.871 nan 8.270 nan 0.000 0.422 265 G N -0.457 108.331 108.800 -0.020 0.000 3.181 265 G HA2 0.172 4.131 3.960 -0.001 0.000 0.219 265 G HA3 0.172 4.131 3.960 -0.001 0.000 0.219 265 G C 0.058 175.032 174.900 0.124 0.000 1.182 265 G CA -0.246 44.950 45.100 0.160 0.000 0.791 265 G HN 0.141 nan 8.290 nan 0.000 0.537 266 L N 0.951 122.221 121.223 0.079 0.000 2.313 266 L HA 0.272 4.611 4.340 -0.001 0.000 0.273 266 L C -1.577 175.302 176.870 0.015 0.000 1.028 266 L CA -1.707 53.160 54.840 0.044 0.000 0.871 266 L CB 2.242 44.319 42.059 0.030 0.000 1.242 266 L HN -0.067 nan 8.230 nan 0.000 0.434 267 P HA -0.121 nan 4.420 nan 0.000 0.216 267 P C -0.283 177.022 177.300 0.009 0.000 1.150 267 P CA 1.252 64.357 63.100 0.008 0.000 0.837 267 P CB 0.348 32.053 31.700 0.010 0.000 0.786 268 E N -0.370 119.831 120.200 0.001 0.000 2.182 268 E HA 0.291 4.640 4.350 -0.001 0.000 0.258 268 E C -2.485 174.090 176.600 -0.042 0.000 0.879 268 E CA -2.568 53.828 56.400 -0.006 0.000 0.754 268 E CB 0.893 30.590 29.700 -0.006 0.000 1.162 268 E HN 0.037 nan 8.360 nan 0.000 0.419 269 P HA -0.124 nan 4.420 nan 0.000 0.263 269 P C -0.394 176.777 177.300 -0.215 0.000 1.168 269 P CA 0.495 63.456 63.100 -0.231 0.000 0.759 269 P CB 0.486 31.980 31.700 -0.343 0.000 0.782 270 L N 2.896 123.967 121.223 -0.253 0.000 2.426 270 L HA 0.192 4.532 4.340 -0.001 0.000 0.271 270 L C 0.490 177.189 176.870 -0.285 0.000 1.169 270 L CA 0.660 55.378 54.840 -0.203 0.000 0.836 270 L CB 0.305 42.264 42.059 -0.168 0.000 1.112 270 L HN 0.375 nan 8.230 nan 0.000 0.465 271 T N 4.487 118.890 114.554 -0.251 0.000 2.906 271 T HA 0.589 4.938 4.350 -0.001 0.000 0.302 271 T C -0.683 173.865 174.700 -0.253 0.000 1.002 271 T CA -0.561 61.316 62.100 -0.372 0.000 0.988 271 T CB 1.137 69.820 68.868 -0.309 0.000 0.972 271 T HN 0.236 nan 8.240 nan 0.000 0.447 272 L N 1.183 122.240 121.223 -0.277 0.000 2.327 272 L HA 0.936 5.275 4.340 -0.001 0.000 0.258 272 L C -0.183 176.638 176.870 -0.081 0.000 1.024 272 L CA -1.517 53.245 54.840 -0.130 0.000 0.825 272 L CB 1.078 43.102 42.059 -0.057 0.000 1.386 272 L HN 0.670 nan 8.230 nan 0.000 0.417 273 R N -1.331 119.206 120.500 0.062 0.000 2.947 273 R HA 0.654 4.994 4.340 -0.001 0.000 0.253 273 R C -1.572 174.917 176.300 0.314 0.000 1.208 273 R CA -0.787 55.446 56.100 0.220 0.000 1.012 273 R CB 0.701 31.126 30.300 0.207 0.000 1.267 273 R HN 0.633 nan 8.270 nan 0.000 0.473 274 W N 2.291 123.701 121.300 0.183 0.000 2.238 274 W HA 0.188 4.847 4.660 -0.001 0.000 0.321 274 W C -0.331 176.229 176.519 0.069 0.000 1.293 274 W CA -0.317 57.113 57.345 0.142 0.000 1.204 274 W CB 0.957 30.510 29.460 0.155 0.000 1.167 274 W HN 0.573 nan 8.180 nan 0.000 0.553 275 E N 8.092 128.011 120.200 -0.468 0.000 2.063 275 E HA 0.262 4.612 4.350 -0.001 0.000 0.265 275 E C -1.986 173.959 176.600 -1.092 0.000 0.919 275 E CA -1.738 54.311 56.400 -0.584 0.000 0.756 275 E CB 0.503 30.055 29.700 -0.246 0.000 1.120 275 E HN 0.245 nan 8.360 nan 0.000 0.414 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.372 63.100 -1.213 0.000 0.800 276 P CB 0.000 31.267 31.700 -0.722 0.000 0.726