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 2a6e_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N -1.155 120.072 121.223 0.008 0.000 2.588 2 L HA 0.372 4.712 4.340 -0.000 0.000 0.194 2 L C 1.098 177.973 176.870 0.008 0.000 1.070 2 L CA 0.265 55.109 54.840 0.007 0.000 0.852 2 L CB -0.162 41.900 42.059 0.006 0.000 1.199 2 L HN 0.875 nan 8.230 nan 0.000 0.486 3 D N -0.010 120.394 120.400 0.008 0.000 2.188 3 D HA -0.066 4.573 4.640 -0.000 0.000 0.239 3 D C 2.018 178.324 176.300 0.010 0.000 1.059 3 D CA 1.471 55.476 54.000 0.008 0.000 0.931 3 D CB 0.128 40.932 40.800 0.007 0.000 1.011 3 D HN -0.050 nan 8.370 nan 0.000 0.424 4 S N -1.008 114.699 115.700 0.011 0.000 2.414 4 S HA 0.012 4.482 4.470 -0.000 0.000 0.227 4 S C 1.780 176.390 174.600 0.017 0.000 1.022 4 S CA 0.623 58.832 58.200 0.014 0.000 0.958 4 S CB -0.071 63.138 63.200 0.015 0.000 0.797 4 S HN 0.108 nan 8.310 nan 0.000 0.493 5 K N 1.199 121.608 120.400 0.016 0.000 2.137 5 K HA 0.207 4.527 4.320 -0.000 0.000 0.202 5 K C 1.855 178.465 176.600 0.018 0.000 1.052 5 K CA 0.311 56.608 56.287 0.016 0.000 0.961 5 K CB -0.326 32.181 32.500 0.013 0.000 0.741 5 K HN 0.174 nan 8.250 nan 0.000 0.452 6 L N 1.289 122.521 121.223 0.016 0.000 2.083 6 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 6 L C 0.580 177.462 176.870 0.020 0.000 1.083 6 L CA 1.575 56.425 54.840 0.016 0.000 0.752 6 L CB -0.216 41.851 42.059 0.013 0.000 0.899 6 L HN -0.092 nan 8.230 nan 0.000 0.433 7 K N 0.988 121.399 120.400 0.019 0.000 2.054 7 K HA 0.350 4.670 4.320 -0.000 0.000 0.242 7 K C -0.768 175.850 176.600 0.029 0.000 1.157 7 K CA 0.252 56.552 56.287 0.022 0.000 1.079 7 K CB -0.414 32.096 32.500 0.017 0.000 1.331 7 K HN 0.393 nan 8.250 nan 0.000 0.317 8 A N 4.153 126.993 122.820 0.034 0.000 2.454 8 A HA 0.513 4.833 4.320 -0.000 0.000 0.302 8 A C -2.643 174.973 177.584 0.055 0.000 1.079 8 A CA -1.810 50.252 52.037 0.041 0.000 0.731 8 A CB 0.980 20.001 19.000 0.035 0.000 1.299 8 A HN 0.415 nan 8.150 nan 0.000 0.413 9 P HA 0.088 nan 4.420 nan 0.000 0.253 9 P C -0.461 176.909 177.300 0.117 0.000 1.170 9 P CA 0.437 63.591 63.100 0.091 0.000 0.806 9 P CB 0.134 31.886 31.700 0.086 0.000 0.775 10 V N 6.442 126.421 119.914 0.109 0.000 2.364 10 V HA -0.017 4.103 4.120 -0.000 0.000 0.252 10 V C 0.470 176.667 176.094 0.171 0.000 1.075 10 V CA -0.102 62.264 62.300 0.110 0.000 1.033 10 V CB -1.184 30.675 31.823 0.059 0.000 1.116 10 V HN 0.379 nan 8.190 nan 0.000 0.488 11 F N 6.279 126.246 119.950 0.029 0.000 2.466 11 F HA 0.447 4.974 4.527 -0.000 0.000 0.363 11 F C 0.736 176.559 175.800 0.038 0.000 1.109 11 F CA -0.391 57.636 58.000 0.044 0.000 1.161 11 F CB 0.509 39.536 39.000 0.045 0.000 1.117 11 F HN 0.538 nan 8.300 nan 0.000 0.539 12 T N 4.390 118.730 114.554 -0.357 0.000 2.888 12 T HA 0.817 5.167 4.350 -0.000 0.000 0.284 12 T C -1.035 173.306 174.700 -0.599 0.000 1.017 12 T CA -0.637 61.217 62.100 -0.411 0.000 1.022 12 T CB 1.567 70.318 68.868 -0.195 0.000 1.013 12 T HN 0.371 nan 8.240 nan 0.000 0.465 13 V N 3.261 122.849 119.914 -0.543 0.000 2.962 13 V HA 0.771 4.891 4.120 -0.000 0.000 0.313 13 V C -0.763 175.050 176.094 -0.469 0.000 1.099 13 V CA -1.222 60.724 62.300 -0.590 0.000 0.971 13 V CB 2.255 33.735 31.823 -0.571 0.000 1.028 13 V HN 1.061 nan 8.190 nan 0.000 0.430 14 R N 1.169 121.324 120.500 -0.574 0.000 2.569 14 R HA 0.577 4.917 4.340 -0.000 0.000 0.293 14 R C -0.976 174.979 176.300 -0.576 0.000 1.186 14 R CA -0.420 55.393 56.100 -0.479 0.000 0.956 14 R CB 1.504 31.547 30.300 -0.429 0.000 1.196 14 R HN 0.799 nan 8.270 nan 0.000 0.444 15 T N -0.236 114.061 114.554 -0.428 0.000 2.879 15 T HA 0.269 4.619 4.350 -0.000 0.000 0.290 15 T C -0.754 173.800 174.700 -0.244 0.000 0.993 15 T CA -0.664 61.209 62.100 -0.378 0.000 0.975 15 T CB 2.247 70.944 68.868 -0.284 0.000 0.981 15 T HN 0.549 nan 8.240 nan 0.000 0.439 16 Q N 3.569 123.238 119.800 -0.217 0.000 2.333 16 Q HA 0.544 4.884 4.340 -0.000 0.000 0.265 16 Q C 0.615 176.588 176.000 -0.046 0.000 0.989 16 Q CA 0.309 56.044 55.803 -0.114 0.000 0.842 16 Q CB 0.947 29.626 28.738 -0.098 0.000 1.262 16 Q HN 1.444 nan 8.270 nan 0.000 0.451 17 G N 4.048 112.831 108.800 -0.029 0.000 2.601 17 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.252 17 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.252 17 G C 0.090 174.994 174.900 0.006 0.000 1.294 17 G CA 0.181 45.281 45.100 0.000 0.000 0.912 17 G HN 0.829 nan 8.290 nan 0.000 0.574 18 R N 0.082 120.598 120.500 0.027 0.000 2.397 18 R HA 0.330 4.670 4.340 -0.000 0.000 0.241 18 R C 1.510 177.848 176.300 0.064 0.000 0.914 18 R CA 0.914 57.036 56.100 0.037 0.000 1.071 18 R CB 0.415 30.732 30.300 0.028 0.000 1.116 18 R HN 0.474 nan 8.270 nan 0.000 0.524 19 E N 0.830 121.079 120.200 0.083 0.000 2.065 19 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 19 E C -0.127 176.559 176.600 0.145 0.000 0.960 19 E CA 0.690 57.166 56.400 0.127 0.000 0.824 19 E CB 0.064 29.852 29.700 0.146 0.000 0.793 19 E HN 0.257 nan 8.360 nan 0.000 0.459 20 Y N -0.067 120.176 120.300 -0.095 0.000 2.361 20 Y HA 0.570 5.120 4.550 -0.000 0.000 0.332 20 Y C -0.407 175.319 175.900 -0.289 0.000 1.101 20 Y CA -0.902 57.013 58.100 -0.309 0.000 1.137 20 Y CB 1.450 39.717 38.460 -0.321 0.000 1.207 20 Y HN 0.060 nan 8.280 nan 0.000 0.463 21 G N 5.794 114.568 108.800 -0.044 0.000 2.513 21 G HA2 0.236 4.196 3.960 -0.000 0.000 0.282 21 G HA3 0.236 4.196 3.960 -0.000 0.000 0.282 21 G C -1.844 172.690 174.900 -0.611 0.000 1.397 21 G CA -0.682 44.151 45.100 -0.446 0.000 1.291 21 G HN 0.652 nan 8.290 nan 0.000 0.596 22 E N 0.894 120.546 120.200 -0.913 0.000 2.283 22 E HA 0.584 4.934 4.350 -0.000 0.000 0.271 22 E C -1.180 174.931 176.600 -0.815 0.000 1.031 22 E CA -0.403 55.651 56.400 -0.575 0.000 0.868 22 E CB 1.910 31.324 29.700 -0.478 0.000 1.094 22 E HN 0.354 nan 8.360 nan 0.000 0.401 23 F N 0.757 120.661 119.950 -0.077 0.000 2.671 23 F HA 0.246 4.773 4.527 -0.000 0.000 0.332 23 F C -0.441 175.368 175.800 0.014 0.000 1.189 23 F CA -0.877 57.095 58.000 -0.046 0.000 0.988 23 F CB 1.299 40.364 39.000 0.110 0.000 1.258 23 F HN 0.096 nan 8.300 nan 0.000 0.471 24 V N 4.374 124.336 119.914 0.080 0.000 2.612 24 V HA 0.622 4.742 4.120 -0.000 0.000 0.301 24 V C -0.725 175.467 176.094 0.163 0.000 1.046 24 V CA -0.840 61.522 62.300 0.103 0.000 0.946 24 V CB 2.222 34.056 31.823 0.018 0.000 1.003 24 V HN 0.627 nan 8.190 nan 0.000 0.459 25 L N 4.754 126.085 121.223 0.179 0.000 2.676 25 L HA 0.633 4.973 4.340 -0.000 0.000 0.262 25 L C -0.949 176.005 176.870 0.141 0.000 0.965 25 L CA 0.073 55.034 54.840 0.202 0.000 0.920 25 L CB 1.229 43.449 42.059 0.267 0.000 1.260 25 L HN 0.858 nan 8.230 nan 0.000 0.422 26 E N 4.502 124.767 120.200 0.109 0.000 2.430 26 E HA 0.651 5.000 4.350 -0.000 0.000 0.279 26 E C -3.183 173.458 176.600 0.067 0.000 1.003 26 E CA -2.076 54.374 56.400 0.083 0.000 0.801 26 E CB 1.812 31.551 29.700 0.065 0.000 1.313 26 E HN 0.216 nan 8.360 nan 0.000 0.459 27 P HA 0.500 nan 4.420 nan 0.000 0.276 27 P C -0.679 176.657 177.300 0.061 0.000 1.261 27 P CA -0.501 62.626 63.100 0.045 0.000 0.800 27 P CB 0.622 32.337 31.700 0.024 0.000 1.066 28 L N 0.094 121.347 121.223 0.050 0.000 2.393 28 L HA 0.355 4.695 4.340 -0.000 0.000 0.260 28 L C 0.922 177.761 176.870 -0.050 0.000 1.002 28 L CA -0.894 53.991 54.840 0.074 0.000 0.818 28 L CB 1.817 43.964 42.059 0.147 0.000 1.369 28 L HN 0.277 nan 8.230 nan 0.000 0.412 29 E N 0.723 120.810 120.200 -0.187 0.000 4.472 29 E HA 0.016 4.366 4.350 -0.000 0.000 0.578 29 E C -0.111 176.154 176.600 -0.558 0.000 0.804 29 E CA 0.067 56.186 56.400 -0.468 0.000 3.893 29 E CB 0.216 29.465 29.700 -0.752 0.000 2.177 29 E HN 0.317 nan 8.360 nan 0.000 0.334 30 R N -0.607 119.444 120.500 -0.749 0.000 2.221 30 R HA 0.338 4.678 4.340 -0.000 0.000 0.327 30 R C 0.094 176.164 176.300 -0.383 0.000 1.033 30 R CA 0.739 56.581 56.100 -0.430 0.000 0.887 30 R CB 0.396 30.537 30.300 -0.265 0.000 1.057 30 R HN 0.564 nan 8.270 nan 0.000 0.455 31 G N 4.238 112.971 108.800 -0.111 0.000 2.323 31 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.292 31 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.292 31 G C 0.228 175.337 174.900 0.350 0.000 1.040 31 G CA 0.679 45.832 45.100 0.089 0.000 0.942 31 G HN 0.693 nan 8.290 nan 0.000 0.506 32 F N -0.828 119.152 119.950 0.049 0.000 2.653 32 F HA 0.163 4.690 4.527 -0.000 0.000 0.288 32 F C 2.645 178.487 175.800 0.071 0.000 1.121 32 F CA 0.154 58.182 58.000 0.047 0.000 1.384 32 F CB 0.183 39.202 39.000 0.031 0.000 1.115 32 F HN 0.345 nan 8.300 nan 0.000 0.599 33 G N 0.540 109.513 108.800 0.289 0.000 2.469 33 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 33 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 33 G C 1.655 176.746 174.900 0.320 0.000 1.136 33 G CA 1.009 46.261 45.100 0.252 0.000 0.759 33 G HN 0.183 nan 8.290 nan 0.000 0.562 34 V N 0.700 120.802 119.914 0.312 0.000 2.323 34 V HA -0.142 3.978 4.120 -0.000 0.000 0.244 34 V C 3.161 179.409 176.094 0.256 0.000 1.041 34 V CA 2.325 64.858 62.300 0.389 0.000 1.025 34 V CB -0.677 31.296 31.823 0.250 0.000 0.656 34 V HN 0.400 nan 8.190 nan 0.000 0.451 35 T N 0.506 115.170 114.554 0.183 0.000 2.778 35 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 35 T C 1.645 176.334 174.700 -0.019 0.000 1.050 35 T CA 1.735 63.874 62.100 0.065 0.000 1.137 35 T CB -0.186 68.680 68.868 -0.004 0.000 0.860 35 T HN 0.339 nan 8.240 nan 0.000 0.468 36 L N -0.320 120.902 121.223 -0.002 0.000 2.262 36 L HA 0.291 4.631 4.340 -0.000 0.000 0.197 36 L C 3.102 179.857 176.870 -0.192 0.000 1.073 36 L CA 0.765 55.555 54.840 -0.084 0.000 0.800 36 L CB -1.147 40.885 42.059 -0.044 0.000 0.987 36 L HN 0.246 nan 8.230 nan 0.000 0.470 37 G N 0.517 109.180 108.800 -0.229 0.000 2.476 37 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.218 37 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.218 37 G C 1.294 175.419 174.900 -1.291 0.000 1.164 37 G CA 1.412 46.014 45.100 -0.830 0.000 0.768 37 G HN 0.458 nan 8.290 nan 0.000 0.560 38 N N 0.897 119.076 118.700 -0.869 0.000 2.058 38 N HA -0.085 4.655 4.740 -0.000 0.000 0.191 38 N C -0.239 175.111 175.510 -0.266 0.000 1.037 38 N CA 1.313 54.110 53.050 -0.422 0.000 0.848 38 N CB -0.271 38.236 38.487 0.033 0.000 1.021 38 N HN 0.185 nan 8.380 nan 0.000 0.422 39 P HA -0.133 nan 4.420 nan 0.000 0.214 39 P C 1.543 178.740 177.300 -0.172 0.000 1.163 39 P CA 1.083 64.097 63.100 -0.145 0.000 0.883 39 P CB -0.091 31.532 31.700 -0.129 0.000 0.788 40 L N -1.017 120.074 121.223 -0.220 0.000 2.081 40 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 40 L C 2.789 179.550 176.870 -0.183 0.000 1.080 40 L CA 1.732 56.448 54.840 -0.206 0.000 0.754 40 L CB -0.718 41.203 42.059 -0.231 0.000 0.893 40 L HN -0.017 nan 8.230 nan 0.000 0.433 41 R N 0.537 120.896 120.500 -0.235 0.000 2.070 41 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 41 R C 2.500 178.757 176.300 -0.072 0.000 1.137 41 R CA 1.439 57.454 56.100 -0.142 0.000 0.945 41 R CB -0.114 30.087 30.300 -0.165 0.000 0.845 41 R HN 0.268 nan 8.270 nan 0.000 0.430 42 R N 0.091 120.545 120.500 -0.078 0.000 2.117 42 R HA -0.144 4.196 4.340 -0.000 0.000 0.243 42 R C 2.192 178.467 176.300 -0.042 0.000 1.143 42 R CA 1.434 57.510 56.100 -0.040 0.000 0.968 42 R CB -0.320 29.958 30.300 -0.036 0.000 0.863 42 R HN 0.299 nan 8.270 nan 0.000 0.444 43 I N 0.812 121.339 120.570 -0.073 0.000 2.235 43 I HA -0.176 3.994 4.170 -0.000 0.000 0.241 43 I C 2.366 178.451 176.117 -0.052 0.000 1.085 43 I CA 1.067 62.321 61.300 -0.077 0.000 1.378 43 I CB -1.181 36.748 38.000 -0.119 0.000 1.076 43 I HN 0.115 nan 8.210 nan 0.000 0.415 44 L N -0.070 121.119 121.223 -0.056 0.000 2.270 44 L HA -0.223 4.117 4.340 -0.000 0.000 0.217 44 L C 2.451 179.327 176.870 0.009 0.000 1.107 44 L CA 1.262 56.086 54.840 -0.026 0.000 0.772 44 L CB -0.314 41.732 42.059 -0.021 0.000 0.902 44 L HN 0.232 nan 8.230 nan 0.000 0.439 45 L N -2.353 118.876 121.223 0.011 0.000 2.362 45 L HA -0.028 4.312 4.340 -0.000 0.000 0.204 45 L C 2.515 179.406 176.870 0.035 0.000 1.060 45 L CA 0.802 55.661 54.840 0.031 0.000 0.827 45 L CB 0.086 42.164 42.059 0.031 0.000 1.027 45 L HN 0.288 nan 8.230 nan 0.000 0.474 46 S N -1.911 113.803 115.700 0.024 0.000 2.371 46 S HA -0.055 4.415 4.470 -0.000 0.000 0.219 46 S C 1.974 176.599 174.600 0.042 0.000 1.040 46 S CA 0.823 59.044 58.200 0.036 0.000 0.958 46 S CB -0.287 62.929 63.200 0.026 0.000 0.860 46 S HN 0.241 nan 8.310 nan 0.000 0.487 47 S N 2.089 117.798 115.700 0.015 0.000 2.368 47 S HA 0.191 4.661 4.470 -0.000 0.000 0.224 47 S C 0.906 175.515 174.600 0.015 0.000 1.029 47 S CA 0.496 58.699 58.200 0.006 0.000 0.988 47 S CB -0.674 62.499 63.200 -0.045 0.000 0.838 47 S HN 0.455 nan 8.310 nan 0.000 0.462 48 I N 4.367 124.942 120.570 0.009 0.000 2.683 48 I HA 0.050 4.220 4.170 -0.000 0.000 0.286 48 I C -2.048 174.087 176.117 0.030 0.000 1.175 48 I CA -1.478 59.828 61.300 0.009 0.000 1.429 48 I CB 0.396 38.398 38.000 0.003 0.000 1.371 48 I HN 0.110 nan 8.210 nan 0.000 0.569 49 P HA 0.337 nan 4.420 nan 0.000 0.281 49 P C -0.352 176.916 177.300 -0.055 0.000 1.249 49 P CA -0.106 62.986 63.100 -0.014 0.000 0.810 49 P CB 2.040 33.724 31.700 -0.026 0.000 1.008 50 G N 0.874 109.602 108.800 -0.119 0.000 2.896 50 G HA2 0.686 4.646 3.960 -0.000 0.000 0.247 50 G HA3 0.686 4.646 3.960 -0.000 0.000 0.247 50 G C -1.307 173.418 174.900 -0.292 0.000 1.187 50 G CA -0.440 44.567 45.100 -0.155 0.000 0.837 50 G HN 0.658 nan 8.290 nan 0.000 0.559 51 T N -2.596 111.836 114.554 -0.203 0.000 2.933 51 T HA 0.849 5.199 4.350 -0.000 0.000 0.305 51 T C -0.646 174.084 174.700 0.050 0.000 1.092 51 T CA -0.029 61.955 62.100 -0.193 0.000 1.008 51 T CB 1.805 70.488 68.868 -0.309 0.000 1.102 51 T HN 2.091 nan 8.240 nan 0.000 0.469 52 A N 1.566 124.494 122.820 0.179 0.000 2.594 52 A HA 0.666 4.986 4.320 -0.000 0.000 0.296 52 A C -0.641 177.084 177.584 0.235 0.000 1.061 52 A CA -0.923 51.272 52.037 0.263 0.000 0.689 52 A CB 1.322 20.575 19.000 0.421 0.000 1.280 52 A HN 1.038 nan 8.150 nan 0.000 0.406 53 V N 2.332 122.326 119.914 0.134 0.000 2.458 53 V HA 0.133 4.253 4.120 -0.000 0.000 0.287 53 V C 1.193 177.371 176.094 0.141 0.000 1.009 53 V CA 1.308 63.675 62.300 0.112 0.000 1.091 53 V CB 0.292 32.157 31.823 0.069 0.000 0.960 53 V HN 0.989 nan 8.190 nan 0.000 0.476 54 T N 2.410 117.051 114.554 0.145 0.000 3.037 54 T HA 0.142 4.492 4.350 -0.000 0.000 0.252 54 T C 0.598 175.297 174.700 -0.002 0.000 1.073 54 T CA 0.447 62.625 62.100 0.128 0.000 1.091 54 T CB 0.275 69.212 68.868 0.115 0.000 0.935 54 T HN 0.607 nan 8.240 nan 0.000 0.488 55 S N -0.230 115.483 115.700 0.021 0.000 2.567 55 S HA 0.649 5.119 4.470 -0.000 0.000 0.270 55 S C -1.506 173.125 174.600 0.051 0.000 1.152 55 S CA -0.728 57.475 58.200 0.005 0.000 0.835 55 S CB 2.221 65.396 63.200 -0.042 0.000 1.115 55 S HN 0.019 nan 8.310 nan 0.000 0.459 56 V N 2.352 122.302 119.914 0.059 0.000 2.971 56 V HA 0.614 4.734 4.120 -0.000 0.000 0.309 56 V C -1.879 174.301 176.094 0.142 0.000 1.130 56 V CA -0.676 61.677 62.300 0.088 0.000 0.964 56 V CB 2.067 33.924 31.823 0.056 0.000 1.029 56 V HN 0.876 nan 8.190 nan 0.000 0.427 57 Y N 4.683 124.976 120.300 -0.012 0.000 2.373 57 Y HA 0.615 5.165 4.550 -0.000 0.000 0.327 57 Y C -0.933 174.946 175.900 -0.034 0.000 1.036 57 Y CA -1.214 56.870 58.100 -0.026 0.000 1.265 57 Y CB 0.798 39.244 38.460 -0.024 0.000 1.108 57 Y HN 0.465 nan 8.280 nan 0.000 0.471 58 I N 5.255 125.590 120.570 -0.391 0.000 2.519 58 I HA 0.162 4.332 4.170 -0.000 0.000 0.287 58 I C 1.331 176.911 176.117 -0.894 0.000 1.047 58 I CA 0.091 61.092 61.300 -0.498 0.000 1.381 58 I CB 1.491 39.339 38.000 -0.253 0.000 1.417 58 I HN 0.729 nan 8.210 nan 0.000 0.540 59 E N 2.772 122.510 120.200 -0.770 0.000 2.072 59 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 59 E C 0.641 177.086 176.600 -0.258 0.000 0.982 59 E CA 1.213 57.206 56.400 -0.677 0.000 0.803 59 E CB 0.275 29.769 29.700 -0.344 0.000 0.755 59 E HN 0.586 nan 8.360 nan 0.000 0.453 60 D N 0.492 120.781 120.400 -0.185 0.000 2.348 60 D HA 0.000 4.640 4.640 -0.000 0.000 0.211 60 D C 0.586 176.832 176.300 -0.090 0.000 0.998 60 D CA 0.212 54.156 54.000 -0.093 0.000 0.873 60 D CB 0.435 41.188 40.800 -0.079 0.000 0.925 60 D HN -0.049 nan 8.370 nan 0.000 0.524 61 V N 1.822 121.657 119.914 -0.131 0.000 2.583 61 V HA 0.037 4.157 4.120 -0.000 0.000 0.287 61 V C 1.234 177.275 176.094 -0.088 0.000 1.051 61 V CA -0.154 62.062 62.300 -0.140 0.000 1.010 61 V CB 1.527 33.258 31.823 -0.155 0.000 0.988 61 V HN -0.110 nan 8.190 nan 0.000 0.478 62 L N 3.942 125.074 121.223 -0.153 0.000 2.435 62 L HA 0.274 4.614 4.340 -0.000 0.000 0.195 62 L C 1.070 177.914 176.870 -0.044 0.000 1.072 62 L CA 0.746 55.550 54.840 -0.060 0.000 0.833 62 L CB -0.690 41.359 42.059 -0.017 0.000 1.081 62 L HN 0.818 nan 8.230 nan 0.000 0.485 63 H N -1.415 117.657 119.070 0.004 0.000 2.615 63 H HA 0.337 4.893 4.556 -0.000 0.000 0.346 63 H C 0.060 175.295 175.328 -0.155 0.000 1.200 63 H CA -0.675 55.342 56.048 -0.053 0.000 1.264 63 H CB 1.616 31.394 29.762 0.026 0.000 1.699 63 H HN 0.002 nan 8.280 nan 0.000 0.567 64 E N 1.049 121.119 120.200 -0.215 0.000 2.274 64 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 64 E C 0.234 176.637 176.600 -0.329 0.000 0.996 64 E CA 0.464 56.622 56.400 -0.403 0.000 0.840 64 E CB 0.000 29.298 29.700 -0.669 0.000 0.772 64 E HN 0.556 nan 8.360 nan 0.000 0.491 65 F N 0.924 121.059 119.950 0.308 0.000 2.701 65 F HA 0.149 4.676 4.527 -0.000 0.000 0.295 65 F C 0.698 176.664 175.800 0.277 0.000 1.165 65 F CA -0.628 57.515 58.000 0.238 0.000 1.399 65 F CB 0.268 39.343 39.000 0.126 0.000 0.996 65 F HN -0.205 nan 8.300 nan 0.000 0.513 66 S N -0.575 115.269 115.700 0.241 0.000 2.745 66 S HA 0.699 5.169 4.470 -0.000 0.000 0.292 66 S C 0.164 174.797 174.600 0.056 0.000 1.133 66 S CA -0.813 57.443 58.200 0.095 0.000 0.998 66 S CB 1.550 64.630 63.200 -0.201 0.000 1.087 66 S HN 0.220 nan 8.310 nan 0.000 0.551 67 T N -1.394 113.181 114.554 0.035 0.000 2.861 67 T HA 0.686 5.035 4.350 -0.000 0.000 0.287 67 T C -0.622 174.075 174.700 -0.005 0.000 1.003 67 T CA -0.696 61.418 62.100 0.023 0.000 0.977 67 T CB 0.279 69.171 68.868 0.041 0.000 0.996 67 T HN 0.487 nan 8.240 nan 0.000 0.448 68 I N 3.632 124.193 120.570 -0.015 0.000 2.331 68 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 68 I C -2.264 173.843 176.117 -0.016 0.000 0.998 68 I CA -2.723 58.560 61.300 -0.028 0.000 1.267 68 I CB 1.582 39.555 38.000 -0.046 0.000 1.386 68 I HN 0.392 nan 8.210 nan 0.000 0.476 69 P HA 0.042 nan 4.420 nan 0.000 0.268 69 P C 0.872 178.165 177.300 -0.010 0.000 1.208 69 P CA 0.514 63.609 63.100 -0.009 0.000 0.777 69 P CB 0.566 32.260 31.700 -0.010 0.000 0.875 70 G N 0.558 109.356 108.800 -0.004 0.000 2.196 70 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.268 70 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.268 70 G C -0.051 174.849 174.900 0.001 0.000 0.975 70 G CA 0.285 45.383 45.100 -0.003 0.000 0.648 70 G HN 0.530 nan 8.290 nan 0.000 0.538 71 V N 1.101 121.016 119.914 0.001 0.000 2.326 71 V HA 0.417 4.537 4.120 -0.000 0.000 0.281 71 V C 1.437 177.542 176.094 0.019 0.000 1.015 71 V CA -0.050 62.254 62.300 0.006 0.000 0.823 71 V CB 1.408 33.226 31.823 -0.009 0.000 1.009 71 V HN 0.322 nan 8.190 nan 0.000 0.436 72 K N 2.882 123.302 120.400 0.033 0.000 2.001 72 K HA -0.130 4.190 4.320 -0.000 0.000 0.214 72 K C 0.856 177.482 176.600 0.043 0.000 1.050 72 K CA 1.408 57.719 56.287 0.040 0.000 0.934 72 K CB 0.229 32.760 32.500 0.053 0.000 0.718 72 K HN 0.749 nan 8.250 nan 0.000 0.443 73 E N 2.128 122.361 120.200 0.055 0.000 2.418 73 E HA -0.041 4.309 4.350 -0.000 0.000 0.261 73 E C -0.240 176.382 176.600 0.037 0.000 1.070 73 E CA 0.246 56.678 56.400 0.053 0.000 0.931 73 E CB 0.443 30.179 29.700 0.060 0.000 0.954 73 E HN 0.446 nan 8.360 nan 0.000 0.439 74 D N -1.391 119.035 120.400 0.042 0.000 2.268 74 D HA 0.161 4.801 4.640 -0.000 0.000 0.249 74 D C 0.897 177.216 176.300 0.033 0.000 1.008 74 D CA -0.819 53.206 54.000 0.042 0.000 0.939 74 D CB 0.962 41.801 40.800 0.065 0.000 1.170 74 D HN 0.043 nan 8.370 nan 0.000 0.468 75 V N 1.195 121.121 119.914 0.021 0.000 2.277 75 V HA -0.294 3.826 4.120 -0.000 0.000 0.253 75 V C 2.271 178.369 176.094 0.006 0.000 1.067 75 V CA 2.006 64.303 62.300 -0.004 0.000 1.047 75 V CB -0.613 31.192 31.823 -0.029 0.000 0.649 75 V HN 0.650 nan 8.190 nan 0.000 0.447 76 V N -0.287 119.647 119.914 0.034 0.000 2.490 76 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 76 V C 2.358 178.481 176.094 0.048 0.000 1.061 76 V CA 2.232 64.559 62.300 0.045 0.000 1.064 76 V CB -0.701 31.186 31.823 0.107 0.000 0.670 76 V HN 0.688 nan 8.190 nan 0.000 0.461 77 E N 0.376 120.606 120.200 0.051 0.000 2.107 77 E HA -0.135 4.214 4.350 -0.000 0.000 0.191 77 E C 2.103 178.729 176.600 0.044 0.000 0.982 77 E CA 1.137 57.569 56.400 0.052 0.000 0.809 77 E CB -0.105 29.629 29.700 0.057 0.000 0.756 77 E HN 0.646 nan 8.360 nan 0.000 0.459 78 I N 1.039 121.628 120.570 0.030 0.000 2.233 78 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 78 I C 2.434 178.566 176.117 0.024 0.000 1.093 78 I CA 0.811 62.123 61.300 0.020 0.000 1.380 78 I CB -0.571 37.430 38.000 0.002 0.000 1.067 78 I HN 0.235 nan 8.210 nan 0.000 0.413 79 I N -0.279 120.302 120.570 0.019 0.000 2.530 79 I HA -0.240 3.930 4.170 -0.000 0.000 0.257 79 I C 2.275 178.409 176.117 0.028 0.000 1.179 79 I CA 1.691 63.004 61.300 0.021 0.000 1.440 79 I CB -0.726 37.277 38.000 0.005 0.000 1.087 79 I HN 0.172 nan 8.210 nan 0.000 0.440 80 L N 0.847 122.089 121.223 0.032 0.000 2.095 80 L HA -0.080 4.260 4.340 -0.000 0.000 0.204 80 L C 2.239 179.132 176.870 0.037 0.000 1.080 80 L CA 1.124 55.986 54.840 0.037 0.000 0.759 80 L CB -0.473 41.613 42.059 0.044 0.000 0.914 80 L HN 0.337 nan 8.230 nan 0.000 0.439 81 N N 0.053 118.776 118.700 0.039 0.000 2.309 81 N HA -0.151 4.589 4.740 -0.000 0.000 0.182 81 N C 1.804 177.332 175.510 0.030 0.000 1.018 81 N CA 1.149 54.223 53.050 0.040 0.000 0.876 81 N CB -0.245 38.265 38.487 0.039 0.000 0.972 81 N HN 0.393 nan 8.380 nan 0.000 0.434 82 L N 0.972 122.214 121.223 0.032 0.000 2.156 82 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 82 L C 1.965 178.846 176.870 0.019 0.000 1.095 82 L CA 0.953 55.809 54.840 0.027 0.000 0.770 82 L CB -0.421 41.667 42.059 0.048 0.000 0.914 82 L HN 0.089 nan 8.230 nan 0.000 0.439 83 K N 0.155 120.571 120.400 0.026 0.000 2.280 83 K HA -0.192 4.128 4.320 -0.000 0.000 0.202 83 K C 1.876 178.490 176.600 0.024 0.000 1.047 83 K CA 0.964 57.266 56.287 0.025 0.000 0.942 83 K CB -0.019 32.494 32.500 0.023 0.000 0.739 83 K HN 0.088 nan 8.250 nan 0.000 0.457 84 E N 0.895 121.108 120.200 0.021 0.000 2.285 84 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 84 E C -0.064 176.538 176.600 0.004 0.000 0.997 84 E CA 0.115 56.527 56.400 0.019 0.000 0.845 84 E CB 0.058 29.774 29.700 0.026 0.000 0.782 84 E HN 0.050 nan 8.360 nan 0.000 0.491 85 L N 0.784 122.000 121.223 -0.013 0.000 2.455 85 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 85 L C -0.562 176.281 176.870 -0.046 0.000 1.174 85 L CA 0.017 54.827 54.840 -0.050 0.000 0.869 85 L CB 1.099 43.095 42.059 -0.105 0.000 1.130 85 L HN -0.146 nan 8.230 nan 0.000 0.474 86 V N 7.489 127.371 119.914 -0.052 0.000 2.378 86 V HA 0.645 4.765 4.120 -0.000 0.000 0.288 86 V C -0.372 175.673 176.094 -0.081 0.000 1.016 86 V CA -0.121 62.149 62.300 -0.051 0.000 0.840 86 V CB 1.615 33.421 31.823 -0.027 0.000 0.994 86 V HN 0.808 nan 8.190 nan 0.000 0.431 87 V N 4.550 124.401 119.914 -0.104 0.000 3.096 87 V HA 0.796 4.916 4.120 -0.000 0.000 0.319 87 V C -0.366 175.619 176.094 -0.183 0.000 1.103 87 V CA -1.040 61.188 62.300 -0.120 0.000 1.016 87 V CB 1.897 33.662 31.823 -0.097 0.000 1.090 87 V HN 1.025 nan 8.190 nan 0.000 0.449 88 R N 1.924 122.325 120.500 -0.165 0.000 2.569 88 R HA 0.459 4.799 4.340 -0.000 0.000 0.293 88 R C -1.730 174.497 176.300 -0.123 0.000 1.186 88 R CA -0.470 55.493 56.100 -0.229 0.000 0.956 88 R CB 1.393 31.620 30.300 -0.121 0.000 1.196 88 R HN 0.854 nan 8.270 nan 0.000 0.444 89 F N 2.181 122.116 119.950 -0.025 0.000 2.403 89 F HA 0.452 4.979 4.527 -0.000 0.000 0.326 89 F C 0.492 176.281 175.800 -0.017 0.000 1.081 89 F CA -1.226 56.761 58.000 -0.021 0.000 1.041 89 F CB 0.755 39.740 39.000 -0.025 0.000 1.234 89 F HN 0.248 nan 8.300 nan 0.000 0.503 90 L N 0.742 122.120 121.223 0.260 0.000 2.416 90 L HA 0.252 4.592 4.340 -0.000 0.000 0.216 90 L C 0.071 177.026 176.870 0.141 0.000 1.098 90 L CA 0.680 55.608 54.840 0.148 0.000 0.840 90 L CB -0.533 41.577 42.059 0.085 0.000 0.981 90 L HN 0.613 nan 8.230 nan 0.000 0.462 91 N N -2.266 116.521 118.700 0.145 0.000 2.396 91 N HA 0.232 4.972 4.740 -0.000 0.000 0.275 91 N C -2.160 173.363 175.510 0.022 0.000 1.218 91 N CA -1.149 51.946 53.050 0.075 0.000 0.812 91 N CB 2.133 40.637 38.487 0.029 0.000 1.592 91 N HN -0.427 nan 8.380 nan 0.000 0.480 92 P HA -0.200 nan 4.420 nan 0.000 0.218 92 P C 1.385 178.623 177.300 -0.103 0.000 1.152 92 P CA 1.561 64.645 63.100 -0.026 0.000 0.857 92 P CB 0.294 31.991 31.700 -0.006 0.000 0.787 93 S N -1.419 114.227 115.700 -0.091 0.000 2.441 93 S HA -0.156 4.314 4.470 -0.000 0.000 0.242 93 S C 0.660 175.144 174.600 -0.194 0.000 1.018 93 S CA 0.866 59.001 58.200 -0.109 0.000 0.988 93 S CB -0.940 62.215 63.200 -0.075 0.000 0.778 93 S HN -0.020 nan 8.310 nan 0.000 0.498 94 L N 2.036 123.063 121.223 -0.327 0.000 2.287 94 L HA 0.438 4.777 4.340 -0.000 0.000 0.280 94 L C 0.976 177.340 176.870 -0.844 0.000 1.055 94 L CA -0.107 54.368 54.840 -0.607 0.000 0.863 94 L CB 1.158 42.713 42.059 -0.841 0.000 1.245 94 L HN 0.177 nan 8.230 nan 0.000 0.432 95 Q N 1.626 121.145 119.800 -0.469 0.000 2.287 95 Q HA 0.060 4.400 4.340 -0.000 0.000 0.201 95 Q C 0.338 176.194 176.000 -0.239 0.000 0.946 95 Q CA 0.888 56.506 55.803 -0.309 0.000 0.868 95 Q CB 0.855 29.504 28.738 -0.149 0.000 0.967 95 Q HN 0.598 nan 8.270 nan 0.000 0.516 96 T N -0.596 113.841 114.554 -0.195 0.000 2.906 96 T HA 0.570 4.920 4.350 -0.000 0.000 0.302 96 T C -1.042 173.606 174.700 -0.087 0.000 1.002 96 T CA -0.697 61.349 62.100 -0.091 0.000 0.988 96 T CB 1.371 70.213 68.868 -0.043 0.000 0.972 96 T HN -0.049 nan 8.240 nan 0.000 0.447 97 V N 4.443 124.333 119.914 -0.041 0.000 2.417 97 V HA 0.520 4.640 4.120 -0.000 0.000 0.291 97 V C 0.484 176.608 176.094 0.051 0.000 1.024 97 V CA -0.688 61.608 62.300 -0.006 0.000 0.861 97 V CB 1.885 33.719 31.823 0.019 0.000 0.985 97 V HN 1.027 nan 8.190 nan 0.000 0.436 98 T N 6.608 121.192 114.554 0.050 0.000 2.753 98 T HA 0.519 4.869 4.350 -0.000 0.000 0.297 98 T C -0.321 174.452 174.700 0.120 0.000 0.981 98 T CA -0.252 61.897 62.100 0.082 0.000 0.956 98 T CB 0.504 69.409 68.868 0.062 0.000 0.936 98 T HN 0.216 nan 8.240 nan 0.000 0.463 99 L N 4.174 125.510 121.223 0.189 0.000 2.326 99 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 99 L C -0.147 176.912 176.870 0.315 0.000 1.092 99 L CA -0.120 54.905 54.840 0.309 0.000 0.810 99 L CB 0.814 43.110 42.059 0.395 0.000 1.153 99 L HN 0.516 nan 8.230 nan 0.000 0.439 100 L N 4.236 125.567 121.223 0.179 0.000 2.334 100 L HA 0.670 5.010 4.340 -0.000 0.000 0.276 100 L C -0.846 175.842 176.870 -0.302 0.000 1.014 100 L CA -0.336 54.479 54.840 -0.041 0.000 0.815 100 L CB 1.743 43.796 42.059 -0.011 0.000 1.268 100 L HN 0.433 nan 8.230 nan 0.000 0.428 101 L N 3.604 124.545 121.223 -0.470 0.000 2.565 101 L HA 0.465 4.805 4.340 -0.000 0.000 0.261 101 L C -1.564 175.096 176.870 -0.349 0.000 0.932 101 L CA -0.552 53.952 54.840 -0.560 0.000 0.878 101 L CB 2.041 43.395 42.059 -1.175 0.000 1.333 101 L HN 0.612 nan 8.230 nan 0.000 0.409 102 K N 3.908 124.169 120.400 -0.232 0.000 2.541 102 K HA 0.838 5.158 4.320 -0.000 0.000 0.250 102 K C -1.777 174.749 176.600 -0.124 0.000 0.950 102 K CA -0.309 55.882 56.287 -0.161 0.000 0.805 102 K CB 2.176 34.606 32.500 -0.117 0.000 1.166 102 K HN 0.664 nan 8.250 nan 0.000 0.430 103 A N 3.330 126.084 122.820 -0.109 0.000 2.475 103 A HA 0.556 4.876 4.320 -0.000 0.000 0.301 103 A C -1.481 176.067 177.584 -0.060 0.000 1.059 103 A CA -0.676 51.316 52.037 -0.075 0.000 0.710 103 A CB 1.743 20.700 19.000 -0.071 0.000 1.288 103 A HN 0.810 nan 8.150 nan 0.000 0.408 104 E N 0.866 121.041 120.200 -0.042 0.000 2.359 104 E HA 0.590 4.940 4.350 -0.000 0.000 0.266 104 E C 0.469 177.055 176.600 -0.022 0.000 0.920 104 E CA 0.042 56.422 56.400 -0.034 0.000 0.788 104 E CB 1.969 31.649 29.700 -0.032 0.000 1.279 104 E HN 2.097 nan 8.360 nan 0.000 0.438 105 G N 2.369 111.158 108.800 -0.018 0.000 2.692 105 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 105 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 105 G C -2.040 172.858 174.900 -0.004 0.000 1.340 105 G CA -0.318 44.776 45.100 -0.010 0.000 0.896 105 G HN 0.554 nan 8.290 nan 0.000 0.570 106 P HA 0.085 nan 4.420 nan 0.000 0.314 106 P C 0.237 177.544 177.300 0.012 0.000 1.521 106 P CA 1.539 64.643 63.100 0.007 0.000 0.754 106 P CB -0.591 31.112 31.700 0.006 0.000 1.692 107 K N -0.935 119.471 120.400 0.011 0.000 2.259 107 K HA 0.378 4.698 4.320 -0.000 0.000 0.249 107 K C -0.526 176.091 176.600 0.030 0.000 0.942 107 K CA -0.897 55.400 56.287 0.017 0.000 0.816 107 K CB 1.812 34.316 32.500 0.007 0.000 1.155 107 K HN -0.192 nan 8.250 nan 0.000 0.428 108 E N 2.091 122.321 120.200 0.050 0.000 2.289 108 E HA 0.140 4.490 4.350 -0.000 0.000 0.278 108 E C -0.952 175.677 176.600 0.049 0.000 1.032 108 E CA -0.705 55.748 56.400 0.088 0.000 0.854 108 E CB 1.486 31.264 29.700 0.129 0.000 1.046 108 E HN 0.391 nan 8.360 nan 0.000 0.409 109 V N 5.594 125.508 119.914 -0.001 0.000 2.348 109 V HA 0.232 4.352 4.120 -0.000 0.000 0.270 109 V C 0.208 176.275 176.094 -0.045 0.000 1.037 109 V CA -0.314 61.965 62.300 -0.036 0.000 0.872 109 V CB 0.843 32.622 31.823 -0.074 0.000 1.002 109 V HN 0.563 nan 8.190 nan 0.000 0.464 110 K N 2.706 123.126 120.400 0.034 0.000 2.258 110 K HA 0.708 5.028 4.320 -0.000 0.000 0.236 110 K C 1.225 177.904 176.600 0.132 0.000 1.008 110 K CA -0.344 55.982 56.287 0.064 0.000 0.869 110 K CB 1.843 34.393 32.500 0.083 0.000 1.171 110 K HN 0.527 nan 8.250 nan 0.000 0.447 111 A N 1.190 124.081 122.820 0.119 0.000 2.019 111 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 111 A C 1.882 179.570 177.584 0.173 0.000 1.164 111 A CA 1.405 53.521 52.037 0.132 0.000 0.644 111 A CB -0.624 18.353 19.000 -0.038 0.000 0.805 111 A HN 0.815 nan 8.150 nan 0.000 0.449 112 R N -0.430 120.142 120.500 0.120 0.000 2.241 112 R HA -0.091 4.249 4.340 -0.000 0.000 0.224 112 R C 0.591 176.979 176.300 0.147 0.000 1.101 112 R CA 1.614 57.779 56.100 0.108 0.000 0.995 112 R CB -0.700 29.642 30.300 0.069 0.000 0.870 112 R HN 0.287 nan 8.270 nan 0.000 0.463 113 D N -0.002 120.503 120.400 0.174 0.000 2.371 113 D HA 0.023 4.663 4.640 -0.000 0.000 0.221 113 D C -0.522 175.846 176.300 0.113 0.000 0.986 113 D CA 0.490 54.556 54.000 0.111 0.000 0.899 113 D CB -0.005 40.822 40.800 0.046 0.000 0.902 113 D HN 0.056 nan 8.370 nan 0.000 0.530 114 F N 0.904 120.854 119.950 0.000 0.000 2.484 114 F HA 0.150 4.676 4.527 -0.000 0.000 0.360 114 F C 0.332 176.137 175.800 0.008 0.000 1.101 114 F CA -1.253 56.749 58.000 0.004 0.000 1.251 114 F CB 0.336 39.342 39.000 0.009 0.000 1.132 114 F HN -0.181 nan 8.300 nan 0.000 0.570 115 L N 3.769 125.064 121.223 0.121 0.000 2.534 115 L HA 0.341 4.681 4.340 -0.000 0.000 0.271 115 L C -2.484 174.456 176.870 0.117 0.000 1.178 115 L CA -1.856 53.036 54.840 0.087 0.000 0.907 115 L CB -1.156 40.926 42.059 0.038 0.000 1.164 115 L HN 0.309 nan 8.230 nan 0.000 0.482 116 P HA 0.137 nan 4.420 nan 0.000 0.266 116 P C -0.666 176.674 177.300 0.068 0.000 1.193 116 P CA 0.012 63.158 63.100 0.077 0.000 0.770 116 P CB 0.781 32.514 31.700 0.056 0.000 0.836 117 V N 2.441 122.395 119.914 0.066 0.000 2.604 117 V HA 0.386 4.506 4.120 -0.000 0.000 0.305 117 V C 1.153 177.275 176.094 0.046 0.000 1.043 117 V CA -0.113 62.220 62.300 0.055 0.000 0.888 117 V CB 1.308 33.169 31.823 0.064 0.000 0.995 117 V HN 0.715 nan 8.190 nan 0.000 0.429 118 A N 3.116 125.956 122.820 0.033 0.000 1.870 118 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 118 A C 1.586 179.190 177.584 0.034 0.000 1.286 118 A CA 2.861 54.915 52.037 0.027 0.000 0.682 118 A CB -0.581 18.429 19.000 0.016 0.000 0.844 118 A HN 0.894 nan 8.150 nan 0.000 0.460 119 D N -1.999 118.422 120.400 0.035 0.000 2.328 119 D HA 0.290 4.930 4.640 -0.000 0.000 0.221 119 D C -0.213 176.143 176.300 0.095 0.000 1.072 119 D CA 0.081 54.112 54.000 0.051 0.000 0.850 119 D CB 0.240 41.060 40.800 0.034 0.000 0.922 119 D HN 0.104 nan 8.370 nan 0.000 0.516 120 V N 0.568 120.538 119.914 0.093 0.000 2.667 120 V HA 0.450 4.570 4.120 -0.000 0.000 0.308 120 V C -0.712 175.424 176.094 0.070 0.000 1.048 120 V CA -0.670 61.704 62.300 0.123 0.000 0.928 120 V CB 1.987 33.896 31.823 0.143 0.000 1.004 120 V HN 0.150 nan 8.190 nan 0.000 0.444 121 E N 5.376 125.605 120.200 0.048 0.000 2.293 121 E HA 0.554 4.904 4.350 -0.000 0.000 0.270 121 E C -1.603 174.989 176.600 -0.015 0.000 0.879 121 E CA -0.767 55.643 56.400 0.016 0.000 0.756 121 E CB 2.087 31.794 29.700 0.013 0.000 1.208 121 E HN 0.596 nan 8.360 nan 0.000 0.428 122 I N 4.946 125.503 120.570 -0.022 0.000 2.328 122 I HA 0.132 4.302 4.170 -0.000 0.000 0.287 122 I C 0.907 177.004 176.117 -0.034 0.000 1.012 122 I CA -0.688 60.581 61.300 -0.052 0.000 1.195 122 I CB 1.254 39.209 38.000 -0.076 0.000 1.350 122 I HN 0.692 nan 8.210 nan 0.000 0.464 123 M N 3.463 123.041 119.600 -0.037 0.000 2.558 123 M HA 0.042 4.522 4.480 -0.000 0.000 0.255 123 M C 0.725 177.017 176.300 -0.013 0.000 1.113 123 M CA 0.781 56.070 55.300 -0.019 0.000 1.097 123 M CB -0.626 31.964 32.600 -0.018 0.000 1.426 123 M HN 0.452 nan 8.290 nan 0.000 0.488 124 N N 1.106 119.789 118.700 -0.028 0.000 3.025 124 N HA 0.173 4.913 4.740 -0.000 0.000 0.315 124 N C -2.051 173.448 175.510 -0.017 0.000 1.511 124 N CA -1.569 51.469 53.050 -0.020 0.000 1.097 124 N CB 0.624 39.091 38.487 -0.035 0.000 1.395 124 N HN 0.026 nan 8.380 nan 0.000 0.511 125 P HA -0.058 nan 4.420 nan 0.000 0.213 125 P C 0.818 178.138 177.300 0.034 0.000 1.170 125 P CA 1.053 64.162 63.100 0.016 0.000 0.893 125 P CB 0.388 32.102 31.700 0.023 0.000 0.784 126 D N -1.100 119.323 120.400 0.038 0.000 2.378 126 D HA -0.016 4.624 4.640 -0.000 0.000 0.227 126 D C 0.462 176.803 176.300 0.069 0.000 1.012 126 D CA -0.116 53.916 54.000 0.053 0.000 0.905 126 D CB -0.741 40.087 40.800 0.047 0.000 0.895 126 D HN -0.029 nan 8.370 nan 0.000 0.532 127 L N 0.354 121.610 121.223 0.055 0.000 2.514 127 L HA 0.155 4.495 4.340 -0.000 0.000 0.280 127 L C -0.268 176.663 176.870 0.102 0.000 1.223 127 L CA 0.040 54.922 54.840 0.069 0.000 0.864 127 L CB 0.395 42.474 42.059 0.034 0.000 1.118 127 L HN -0.035 nan 8.230 nan 0.000 0.494 128 H N 3.987 123.077 119.070 0.033 0.000 2.604 128 H HA 0.390 4.946 4.556 -0.000 0.000 0.306 128 H C 0.474 175.831 175.328 0.048 0.000 1.075 128 H CA -0.440 55.632 56.048 0.039 0.000 1.357 128 H CB 0.715 30.494 29.762 0.030 0.000 1.426 128 H HN 0.644 nan 8.280 nan 0.000 0.470 129 I N 3.154 123.411 120.570 -0.522 0.000 2.499 129 I HA 0.348 4.518 4.170 -0.000 0.000 0.243 129 I C 0.962 176.775 176.117 -0.506 0.000 1.085 129 I CA 0.769 61.869 61.300 -0.334 0.000 1.422 129 I CB -1.290 36.644 38.000 -0.111 0.000 1.165 129 I HN 0.595 nan 8.210 nan 0.000 0.440 130 A N 0.412 122.830 122.820 -0.670 0.000 2.599 130 A HA 0.670 4.990 4.320 -0.000 0.000 0.290 130 A C -0.892 176.677 177.584 -0.026 0.000 1.101 130 A CA -0.325 51.551 52.037 -0.269 0.000 0.674 130 A CB 0.847 19.787 19.000 -0.100 0.000 1.277 130 A HN 0.186 nan 8.150 nan 0.000 0.419 131 T N 0.388 115.032 114.554 0.150 0.000 2.809 131 T HA 0.606 4.956 4.350 -0.000 0.000 0.296 131 T C -0.822 173.918 174.700 0.066 0.000 1.015 131 T CA -0.321 61.871 62.100 0.154 0.000 0.954 131 T CB 0.445 69.409 68.868 0.161 0.000 0.950 131 T HN 0.392 nan 8.240 nan 0.000 0.450 132 L N 3.135 124.383 121.223 0.041 0.000 2.307 132 L HA 0.456 4.796 4.340 -0.000 0.000 0.282 132 L C 1.469 178.349 176.870 0.017 0.000 1.051 132 L CA -0.231 54.619 54.840 0.016 0.000 0.804 132 L CB 1.386 43.444 42.059 -0.002 0.000 1.197 132 L HN 0.825 nan 8.230 nan 0.000 0.431 133 E N 2.556 122.762 120.200 0.011 0.000 2.033 133 E HA 0.126 4.476 4.350 -0.000 0.000 0.197 133 E C -0.526 176.077 176.600 0.005 0.000 0.955 133 E CA 0.388 56.794 56.400 0.010 0.000 0.855 133 E CB 0.507 30.212 29.700 0.009 0.000 0.841 133 E HN 0.560 nan 8.360 nan 0.000 0.476 134 E N -1.405 118.796 120.200 0.001 0.000 2.366 134 E HA 0.311 4.661 4.350 -0.000 0.000 0.278 134 E C -0.460 176.136 176.600 -0.005 0.000 0.923 134 E CA -0.098 56.301 56.400 -0.002 0.000 0.761 134 E CB 1.731 31.431 29.700 -0.000 0.000 1.231 134 E HN 0.612 nan 8.360 nan 0.000 0.443 135 G N 1.636 110.432 108.800 -0.008 0.000 2.296 135 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.282 135 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.282 135 G C 0.508 175.398 174.900 -0.016 0.000 1.014 135 G CA 0.431 45.524 45.100 -0.011 0.000 0.812 135 G HN 0.590 nan 8.290 nan 0.000 0.508 136 G N -0.175 108.615 108.800 -0.016 0.000 2.391 136 G HA2 0.552 4.512 3.960 -0.000 0.000 0.305 136 G HA3 0.552 4.512 3.960 -0.000 0.000 0.305 136 G C 0.182 175.062 174.900 -0.033 0.000 1.072 136 G CA -0.736 44.351 45.100 -0.022 0.000 1.016 136 G HN 0.488 nan 8.290 nan 0.000 0.418 137 R N 2.536 123.011 120.500 -0.041 0.000 2.275 137 R HA 0.357 4.697 4.340 -0.000 0.000 0.326 137 R C -1.310 174.945 176.300 -0.074 0.000 0.973 137 R CA -0.811 55.256 56.100 -0.054 0.000 0.854 137 R CB 1.552 31.822 30.300 -0.050 0.000 1.156 137 R HN 0.278 nan 8.270 nan 0.000 0.487 138 L N 3.353 124.524 121.223 -0.086 0.000 2.372 138 L HA 0.340 4.680 4.340 -0.000 0.000 0.273 138 L C -0.959 175.828 176.870 -0.138 0.000 0.989 138 L CA -0.561 54.211 54.840 -0.113 0.000 0.841 138 L CB 1.451 43.449 42.059 -0.102 0.000 1.225 138 L HN 0.453 nan 8.230 nan 0.000 0.414 139 N N 5.905 124.505 118.700 -0.166 0.000 2.531 139 N HA 0.658 5.398 4.740 -0.000 0.000 0.268 139 N C -1.112 174.256 175.510 -0.236 0.000 1.023 139 N CA -0.464 52.478 53.050 -0.179 0.000 0.896 139 N CB 1.176 39.576 38.487 -0.145 0.000 1.233 139 N HN 0.617 nan 8.380 nan 0.000 0.512 140 M N 0.729 120.197 119.600 -0.220 0.000 2.667 140 M HA 0.638 5.118 4.480 -0.000 0.000 0.286 140 M C -1.573 174.665 176.300 -0.103 0.000 1.270 140 M CA -0.541 54.639 55.300 -0.200 0.000 0.826 140 M CB 2.523 35.024 32.600 -0.165 0.000 1.743 140 M HN 0.198 nan 8.290 nan 0.000 0.460 141 E N 1.954 122.164 120.200 0.017 0.000 2.255 141 E HA 0.454 4.804 4.350 -0.000 0.000 0.256 141 E C -1.263 175.423 176.600 0.143 0.000 0.887 141 E CA -0.820 55.642 56.400 0.105 0.000 0.782 141 E CB 2.827 32.635 29.700 0.181 0.000 1.214 141 E HN 0.583 nan 8.360 nan 0.000 0.417 142 V N 2.465 122.495 119.914 0.194 0.000 2.347 142 V HA 0.522 4.642 4.120 -0.000 0.000 0.280 142 V C -0.160 176.031 176.094 0.161 0.000 1.021 142 V CA -0.715 61.702 62.300 0.195 0.000 0.847 142 V CB 1.233 33.223 31.823 0.278 0.000 0.990 142 V HN 0.582 nan 8.190 nan 0.000 0.444 143 R N 4.767 125.333 120.500 0.108 0.000 2.738 143 R HA 0.672 5.012 4.340 -0.000 0.000 0.268 143 R C -1.010 175.346 176.300 0.095 0.000 1.062 143 R CA 0.225 56.375 56.100 0.084 0.000 1.158 143 R CB 1.197 31.525 30.300 0.046 0.000 1.046 143 R HN 0.737 nan 8.270 nan 0.000 0.493 144 V N 2.563 122.537 119.914 0.100 0.000 2.851 144 V HA 0.383 4.503 4.120 -0.000 0.000 0.307 144 V C -1.187 175.001 176.094 0.156 0.000 1.129 144 V CA -0.748 61.630 62.300 0.130 0.000 0.932 144 V CB 2.313 34.218 31.823 0.137 0.000 1.024 144 V HN 0.937 nan 8.190 nan 0.000 0.426 145 D N 1.345 121.838 120.400 0.156 0.000 2.559 145 D HA 0.555 5.195 4.640 -0.000 0.000 0.250 145 D C -0.859 175.432 176.300 -0.016 0.000 1.135 145 D CA -0.785 53.279 54.000 0.107 0.000 0.955 145 D CB 1.843 42.685 40.800 0.070 0.000 1.442 145 D HN 0.408 nan 8.370 nan 0.000 0.471 146 R N 0.886 121.383 120.500 -0.005 0.000 2.288 146 R HA 0.711 5.051 4.340 -0.000 0.000 0.326 146 R C -0.736 175.329 176.300 -0.392 0.000 0.959 146 R CA -0.308 55.721 56.100 -0.120 0.000 0.834 146 R CB 0.702 31.171 30.300 0.282 0.000 1.157 146 R HN 0.645 nan 8.270 nan 0.000 0.470 147 G N 1.609 109.891 108.800 -0.864 0.000 2.947 147 G HA2 0.542 4.502 3.960 -0.000 0.000 0.293 147 G HA3 0.542 4.502 3.960 -0.000 0.000 0.293 147 G C -1.626 173.142 174.900 -0.220 0.000 1.243 147 G CA -0.305 44.433 45.100 -0.604 0.000 0.802 147 G HN 0.342 nan 8.290 nan 0.000 0.560 148 V N -0.057 120.049 119.914 0.320 0.000 2.888 148 V HA 0.798 4.918 4.120 -0.000 0.000 0.309 148 V C 0.914 177.252 176.094 0.408 0.000 1.114 148 V CA 0.549 63.040 62.300 0.317 0.000 0.940 148 V CB 0.751 32.671 31.823 0.161 0.000 1.021 148 V HN 2.382 nan 8.190 nan 0.000 0.426 149 G N 2.888 111.865 108.800 0.295 0.000 2.562 149 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.250 149 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.250 149 G C -0.863 174.092 174.900 0.092 0.000 1.269 149 G CA 0.633 45.844 45.100 0.186 0.000 0.919 149 G HN 1.542 nan 8.290 nan 0.000 0.574 150 Y N -0.138 120.103 120.300 -0.098 0.000 2.335 150 Y HA 0.605 5.155 4.550 -0.000 0.000 0.338 150 Y C -0.108 175.635 175.900 -0.261 0.000 0.977 150 Y CA -0.784 57.190 58.100 -0.211 0.000 1.114 150 Y CB 1.857 40.243 38.460 -0.123 0.000 1.182 150 Y HN 0.587 nan 8.280 nan 0.000 0.463 151 V N 8.567 127.992 119.914 -0.815 0.000 2.419 151 V HA 0.333 4.453 4.120 -0.000 0.000 0.287 151 V C -2.411 173.179 176.094 -0.840 0.000 1.017 151 V CA -2.132 59.794 62.300 -0.624 0.000 0.844 151 V CB 1.338 32.841 31.823 -0.534 0.000 1.011 151 V HN 0.739 nan 8.190 nan 0.000 0.429 152 P HA 0.060 nan 4.420 nan 0.000 0.265 152 P C 0.880 177.903 177.300 -0.461 0.000 1.187 152 P CA 0.224 63.095 63.100 -0.382 0.000 0.766 152 P CB 0.846 32.525 31.700 -0.034 0.000 0.820 153 A N 3.246 125.871 122.820 -0.324 0.000 2.076 153 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 153 A C 1.753 179.329 177.584 -0.013 0.000 1.160 153 A CA 1.715 53.658 52.037 -0.156 0.000 0.653 153 A CB -0.876 18.141 19.000 0.028 0.000 0.801 153 A HN 0.519 nan 8.150 nan 0.000 0.455 154 E N 0.160 120.333 120.200 -0.046 0.000 2.072 154 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 154 E C 2.018 178.623 176.600 0.010 0.000 0.982 154 E CA 1.005 57.413 56.400 0.013 0.000 0.803 154 E CB -0.124 29.586 29.700 0.017 0.000 0.755 154 E HN 0.426 nan 8.360 nan 0.000 0.453 155 K N 0.268 120.629 120.400 -0.064 0.000 2.032 155 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 155 K C 2.242 178.863 176.600 0.036 0.000 1.048 155 K CA 1.894 58.156 56.287 -0.042 0.000 0.927 155 K CB -0.428 32.013 32.500 -0.098 0.000 0.712 155 K HN 0.603 nan 8.250 nan 0.000 0.441 156 H N -1.604 117.457 119.070 -0.015 0.000 2.399 156 H HA 0.145 4.701 4.556 -0.000 0.000 0.300 156 H C 0.775 176.106 175.328 0.005 0.000 1.048 156 H CA 0.258 56.307 56.048 0.002 0.000 1.370 156 H CB -0.219 29.548 29.762 0.009 0.000 1.428 156 H HN 0.171 nan 8.280 nan 0.000 0.534 157 G N 3.277 112.293 108.800 0.360 0.000 2.342 157 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.267 157 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.267 157 G C -0.255 174.631 174.900 -0.023 0.000 0.922 157 G CA 0.245 45.416 45.100 0.119 0.000 1.342 157 G HN 0.324 nan 8.290 nan 0.000 0.430 158 I N 0.714 121.175 120.570 -0.181 0.000 2.575 158 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 158 I C 0.841 176.901 176.117 -0.094 0.000 1.085 158 I CA -0.150 61.041 61.300 -0.181 0.000 1.403 158 I CB 1.292 39.110 38.000 -0.304 0.000 1.409 158 I HN 0.399 nan 8.210 nan 0.000 0.557 159 K N 4.440 124.797 120.400 -0.071 0.000 2.753 159 K HA 0.262 4.582 4.320 -0.000 0.000 0.185 159 K C -0.320 176.240 176.600 -0.067 0.000 1.071 159 K CA -0.414 55.838 56.287 -0.059 0.000 0.999 159 K CB 0.965 33.440 32.500 -0.042 0.000 1.244 159 K HN 0.314 nan 8.250 nan 0.000 0.594 160 D N 1.158 121.512 120.400 -0.077 0.000 2.154 160 D HA -0.041 4.599 4.640 -0.000 0.000 0.211 160 D C 0.258 176.478 176.300 -0.134 0.000 0.977 160 D CA 0.925 54.873 54.000 -0.087 0.000 0.869 160 D CB 0.280 41.038 40.800 -0.070 0.000 1.022 160 D HN 0.195 nan 8.370 nan 0.000 0.461 161 R N 0.442 120.824 120.500 -0.196 0.000 2.599 161 R HA 0.335 4.674 4.340 -0.000 0.000 0.295 161 R C 1.406 177.578 176.300 -0.214 0.000 0.963 161 R CA -0.396 55.523 56.100 -0.302 0.000 0.883 161 R CB 1.659 31.546 30.300 -0.688 0.000 1.171 161 R HN 0.016 nan 8.270 nan 0.000 0.450 162 I N 0.448 120.922 120.570 -0.161 0.000 2.399 162 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 162 I C 0.327 176.413 176.117 -0.052 0.000 1.146 162 I CA 1.446 62.696 61.300 -0.085 0.000 1.412 162 I CB -0.101 37.864 38.000 -0.058 0.000 1.076 162 I HN 0.505 nan 8.210 nan 0.000 0.432 163 N N 1.570 120.232 118.700 -0.065 0.000 2.336 163 N HA 0.330 5.070 4.740 -0.000 0.000 0.189 163 N C 0.517 176.089 175.510 0.103 0.000 1.113 163 N CA 0.529 53.606 53.050 0.044 0.000 0.858 163 N CB 0.280 38.845 38.487 0.129 0.000 0.970 163 N HN 0.549 nan 8.380 nan 0.000 0.471 164 A N 0.812 123.658 122.820 0.043 0.000 2.346 164 A HA 0.538 4.858 4.320 -0.000 0.000 0.252 164 A C 0.040 177.649 177.584 0.041 0.000 1.089 164 A CA -0.278 51.814 52.037 0.091 0.000 0.797 164 A CB 0.129 19.144 19.000 0.025 0.000 1.047 164 A HN 0.276 nan 8.150 nan 0.000 0.494 165 I N -0.872 119.719 120.570 0.034 0.000 2.468 165 I HA 0.416 4.586 4.170 -0.000 0.000 0.285 165 I C -2.874 173.245 176.117 0.003 0.000 1.039 165 I CA -2.355 58.944 61.300 -0.002 0.000 1.074 165 I CB 1.789 39.766 38.000 -0.039 0.000 1.228 165 I HN 0.254 nan 8.210 nan 0.000 0.436 166 P HA 0.218 nan 4.420 nan 0.000 0.270 166 P C -0.537 176.812 177.300 0.082 0.000 1.223 166 P CA -0.144 62.977 63.100 0.036 0.000 0.785 166 P CB 0.994 32.742 31.700 0.080 0.000 0.923 167 V N -1.079 118.917 119.914 0.137 0.000 3.074 167 V HA 0.466 4.586 4.120 -0.000 0.000 0.314 167 V C -0.359 175.769 176.094 0.058 0.000 1.117 167 V CA -1.064 61.285 62.300 0.081 0.000 1.014 167 V CB 1.768 33.620 31.823 0.049 0.000 1.057 167 V HN 0.304 nan 8.190 nan 0.000 0.438 168 D N 1.639 121.990 120.400 -0.080 0.000 2.382 168 D HA 0.476 5.116 4.640 -0.000 0.000 0.245 168 D C 0.140 176.226 176.300 -0.358 0.000 1.120 168 D CA 0.287 54.111 54.000 -0.295 0.000 0.890 168 D CB 1.618 42.264 40.800 -0.257 0.000 1.201 168 D HN 0.976 nan 8.370 nan 0.000 0.433 169 A N 1.880 124.296 122.820 -0.673 0.000 2.260 169 A HA 0.414 4.734 4.320 -0.000 0.000 0.312 169 A C -0.139 176.978 177.584 -0.778 0.000 1.321 169 A CA -0.697 50.850 52.037 -0.817 0.000 0.928 169 A CB 0.377 18.513 19.000 -1.441 0.000 1.158 169 A HN 0.327 nan 8.150 nan 0.000 0.542 170 V N 4.042 123.774 119.914 -0.302 0.000 2.204 170 V HA 0.163 4.283 4.120 -0.000 0.000 0.264 170 V C -0.126 176.085 176.094 0.196 0.000 1.106 170 V CA -0.194 62.078 62.300 -0.048 0.000 0.947 170 V CB -0.743 31.099 31.823 0.031 0.000 1.164 170 V HN 0.796 nan 8.190 nan 0.000 0.461 171 F N 0.630 120.585 119.950 0.008 0.000 2.816 171 F HA 0.189 4.716 4.527 -0.000 0.000 0.302 171 F C 1.476 177.285 175.800 0.014 0.000 1.178 171 F CA 0.038 58.043 58.000 0.009 0.000 1.421 171 F CB -0.245 38.764 39.000 0.016 0.000 1.114 171 F HN 0.389 nan 8.300 nan 0.000 0.573 172 S N 1.279 117.094 115.700 0.192 0.000 2.422 172 S HA 0.310 4.780 4.470 -0.000 0.000 0.298 172 S C -1.618 173.033 174.600 0.084 0.000 1.118 172 S CA -1.406 56.865 58.200 0.119 0.000 1.083 172 S CB 1.088 64.348 63.200 0.099 0.000 0.971 172 S HN -0.132 nan 8.310 nan 0.000 0.478 173 P HA 0.032 nan 4.420 nan 0.000 0.237 173 P C -0.314 177.023 177.300 0.062 0.000 1.178 173 P CA 0.301 63.423 63.100 0.036 0.000 0.766 173 P CB -0.000 31.700 31.700 0.000 0.000 0.876 174 V N 0.611 120.569 119.914 0.073 0.000 2.530 174 V HA 0.183 4.303 4.120 -0.000 0.000 0.282 174 V C 1.595 177.750 176.094 0.101 0.000 1.048 174 V CA 0.023 62.383 62.300 0.099 0.000 0.997 174 V CB 1.255 33.131 31.823 0.088 0.000 0.987 174 V HN -0.030 nan 8.190 nan 0.000 0.477 175 R N 2.607 123.186 120.500 0.130 0.000 2.072 175 R HA 0.268 4.608 4.340 -0.000 0.000 0.214 175 R C 0.397 176.729 176.300 0.053 0.000 1.168 175 R CA 0.454 56.603 56.100 0.082 0.000 1.020 175 R CB 0.319 30.666 30.300 0.078 0.000 0.914 175 R HN 0.843 nan 8.270 nan 0.000 0.449 176 R N -0.832 119.738 120.500 0.115 0.000 2.668 176 R HA 0.522 4.862 4.340 -0.000 0.000 0.272 176 R C -1.430 175.062 176.300 0.321 0.000 1.019 176 R CA -0.821 55.314 56.100 0.059 0.000 0.894 176 R CB 1.666 31.809 30.300 -0.262 0.000 1.228 176 R HN -0.182 nan 8.270 nan 0.000 0.460 177 V N 0.523 120.588 119.914 0.253 0.000 2.919 177 V HA 0.967 5.087 4.120 -0.000 0.000 0.316 177 V C -0.634 175.698 176.094 0.397 0.000 1.077 177 V CA -0.339 62.178 62.300 0.362 0.000 0.977 177 V CB 1.859 33.805 31.823 0.205 0.000 1.039 177 V HN 1.047 nan 8.190 nan 0.000 0.441 178 A N 3.405 126.529 122.820 0.506 0.000 2.512 178 A HA 0.798 5.118 4.320 -0.000 0.000 0.294 178 A C -1.257 176.638 177.584 0.519 0.000 1.054 178 A CA -0.478 51.845 52.037 0.478 0.000 0.756 178 A CB 1.126 20.426 19.000 0.499 0.000 1.293 178 A HN 1.251 nan 8.150 nan 0.000 0.395 179 F N 1.004 121.051 119.950 0.161 0.000 2.565 179 F HA 0.869 5.396 4.527 -0.000 0.000 0.313 179 F C -0.500 175.366 175.800 0.111 0.000 1.091 179 F CA -0.921 57.162 58.000 0.138 0.000 0.915 179 F CB 1.867 40.935 39.000 0.114 0.000 1.208 179 F HN 0.436 nan 8.300 nan 0.000 0.453 180 Q N 3.006 122.838 119.800 0.053 0.000 2.377 180 Q HA 0.590 4.930 4.340 -0.000 0.000 0.271 180 Q C -1.160 174.844 176.000 0.006 0.000 1.077 180 Q CA -1.179 54.590 55.803 -0.057 0.000 0.820 180 Q CB 2.703 31.453 28.738 0.019 0.000 1.347 180 Q HN 0.708 nan 8.270 nan 0.000 0.444 181 V N 1.964 121.856 119.914 -0.037 0.000 2.276 181 V HA 0.191 4.311 4.120 -0.000 0.000 0.268 181 V C -0.016 176.085 176.094 0.012 0.000 1.032 181 V CA -0.595 61.719 62.300 0.023 0.000 0.810 181 V CB 0.699 32.540 31.823 0.029 0.000 1.060 181 V HN 0.770 nan 8.190 nan 0.000 0.446 182 E N 2.152 122.366 120.200 0.023 0.000 2.248 182 E HA 0.435 4.785 4.350 -0.000 0.000 0.272 182 E C -1.051 175.559 176.600 0.016 0.000 1.008 182 E CA -0.941 55.468 56.400 0.014 0.000 0.856 182 E CB 1.562 31.271 29.700 0.015 0.000 1.120 182 E HN 0.411 nan 8.360 nan 0.000 0.397 183 D N 1.420 121.824 120.400 0.008 0.000 2.399 183 D HA 0.078 4.718 4.640 -0.000 0.000 0.241 183 D C -0.350 175.955 176.300 0.007 0.000 1.133 183 D CA 0.579 54.582 54.000 0.004 0.000 0.890 183 D CB 1.506 42.305 40.800 -0.002 0.000 1.201 183 D HN 0.457 nan 8.370 nan 0.000 0.432 184 T N -0.124 114.433 114.554 0.006 0.000 2.893 184 T HA 0.544 4.894 4.350 -0.000 0.000 0.293 184 T C -0.985 173.716 174.700 0.001 0.000 1.027 184 T CA -1.110 60.994 62.100 0.006 0.000 0.988 184 T CB 1.014 69.890 68.868 0.013 0.000 1.043 184 T HN 0.437 nan 8.240 nan 0.000 0.461 185 R N 3.362 123.862 120.500 0.000 0.000 2.246 185 R HA 0.720 5.060 4.340 -0.000 0.000 0.332 185 R C -1.382 174.917 176.300 -0.002 0.000 0.974 185 R CA -0.750 55.348 56.100 -0.003 0.000 0.837 185 R CB 0.512 30.810 30.300 -0.003 0.000 1.145 185 R HN 0.360 nan 8.270 nan 0.000 0.467 186 L N 4.700 125.921 121.223 -0.003 0.000 2.324 186 L HA 0.455 4.795 4.340 -0.000 0.000 0.274 186 L C 1.212 178.080 176.870 -0.003 0.000 1.012 186 L CA 0.555 55.394 54.840 -0.002 0.000 0.859 186 L CB 1.549 43.608 42.059 -0.000 0.000 1.224 186 L HN 1.022 nan 8.230 nan 0.000 0.429 187 G N 2.582 111.381 108.800 -0.003 0.000 2.740 187 G HA2 -0.473 3.487 3.960 -0.000 0.000 0.365 187 G HA3 -0.473 3.487 3.960 -0.000 0.000 0.365 187 G C 0.988 175.885 174.900 -0.004 0.000 1.135 187 G CA 1.373 46.471 45.100 -0.003 0.000 0.948 187 G HN 0.564 nan 8.290 nan 0.000 0.629 188 Q N 0.032 119.829 119.800 -0.005 0.000 1.891 188 Q HA 0.074 4.414 4.340 -0.000 0.000 0.214 188 Q C 1.644 177.639 176.000 -0.009 0.000 0.995 188 Q CA 1.505 57.304 55.803 -0.006 0.000 0.866 188 Q CB -0.093 28.642 28.738 -0.006 0.000 0.931 188 Q HN 0.441 nan 8.270 nan 0.000 0.422 189 R N 0.700 121.193 120.500 -0.012 0.000 2.428 189 R HA 0.178 4.518 4.340 -0.000 0.000 0.294 189 R C 0.978 177.269 176.300 -0.016 0.000 1.000 189 R CA 0.371 56.461 56.100 -0.015 0.000 0.960 189 R CB 1.312 31.599 30.300 -0.022 0.000 1.076 189 R HN 0.486 nan 8.270 nan 0.000 0.475 190 T N -2.085 112.460 114.554 -0.016 0.000 2.939 190 T HA -0.063 4.287 4.350 -0.000 0.000 0.254 190 T C 0.497 175.186 174.700 -0.019 0.000 1.041 190 T CA 0.104 62.196 62.100 -0.014 0.000 1.142 190 T CB -0.103 68.758 68.868 -0.011 0.000 0.874 190 T HN 0.597 nan 8.240 nan 0.000 0.452 191 D N 3.016 123.401 120.400 -0.025 0.000 2.402 191 D HA 0.197 4.837 4.640 -0.000 0.000 0.268 191 D C -0.273 176.001 176.300 -0.043 0.000 1.294 191 D CA 0.316 54.296 54.000 -0.033 0.000 0.945 191 D CB 0.430 41.205 40.800 -0.041 0.000 1.112 191 D HN 0.396 nan 8.370 nan 0.000 0.517 192 L N 1.528 122.731 121.223 -0.034 0.000 2.472 192 L HA 0.266 4.606 4.340 -0.000 0.000 0.260 192 L C -0.843 176.017 176.870 -0.018 0.000 0.963 192 L CA -1.068 53.752 54.840 -0.034 0.000 0.829 192 L CB 2.360 44.408 42.059 -0.018 0.000 1.348 192 L HN 0.097 nan 8.230 nan 0.000 0.408 193 D N 1.884 122.275 120.400 -0.015 0.000 2.198 193 D HA 0.333 4.973 4.640 -0.000 0.000 0.245 193 D C -0.490 175.840 176.300 0.051 0.000 1.079 193 D CA -0.185 53.829 54.000 0.024 0.000 0.854 193 D CB 1.753 42.579 40.800 0.043 0.000 1.148 193 D HN 0.243 nan 8.370 nan 0.000 0.456 194 K N 3.341 123.778 120.400 0.062 0.000 2.507 194 K HA 0.381 4.700 4.320 -0.000 0.000 0.253 194 K C -1.525 175.139 176.600 0.106 0.000 0.969 194 K CA -0.838 55.495 56.287 0.075 0.000 0.908 194 K CB 0.734 33.267 32.500 0.054 0.000 1.127 194 K HN 0.282 nan 8.250 nan 0.000 0.437 195 L N 4.213 125.520 121.223 0.140 0.000 2.272 195 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 195 L C -0.889 176.098 176.870 0.195 0.000 1.032 195 L CA 0.371 55.325 54.840 0.189 0.000 0.810 195 L CB 1.537 43.723 42.059 0.213 0.000 1.205 195 L HN 0.701 nan 8.230 nan 0.000 0.422 196 T N 6.315 120.995 114.554 0.210 0.000 2.881 196 T HA 0.621 4.971 4.350 -0.000 0.000 0.291 196 T C -0.910 173.954 174.700 0.273 0.000 0.990 196 T CA -0.709 61.517 62.100 0.210 0.000 0.976 196 T CB 0.558 69.508 68.868 0.135 0.000 0.970 196 T HN 0.774 nan 8.240 nan 0.000 0.438 197 L N 2.523 123.930 121.223 0.307 0.000 2.341 197 L HA 0.848 5.188 4.340 -0.000 0.000 0.278 197 L C -0.571 176.505 176.870 0.343 0.000 1.005 197 L CA -1.354 53.690 54.840 0.339 0.000 0.818 197 L CB 1.697 43.908 42.059 0.254 0.000 1.259 197 L HN 0.583 nan 8.230 nan 0.000 0.418 198 R N 3.803 124.485 120.500 0.304 0.000 2.294 198 R HA 0.737 5.077 4.340 -0.000 0.000 0.319 198 R C -1.216 175.119 176.300 0.058 0.000 0.984 198 R CA -0.503 55.669 56.100 0.121 0.000 0.861 198 R CB 1.547 31.838 30.300 -0.014 0.000 1.104 198 R HN 0.521 nan 8.270 nan 0.000 0.451 199 I N 2.049 122.638 120.570 0.032 0.000 2.509 199 I HA 0.366 4.536 4.170 -0.000 0.000 0.293 199 I C -0.512 175.624 176.117 0.032 0.000 1.020 199 I CA -0.542 60.868 61.300 0.184 0.000 1.088 199 I CB 1.243 39.388 38.000 0.242 0.000 1.267 199 I HN 0.434 nan 8.210 nan 0.000 0.430 200 W N 4.224 125.591 121.300 0.110 0.000 2.606 200 W HA 0.654 5.314 4.660 -0.000 0.000 0.332 200 W C -0.766 175.790 176.519 0.062 0.000 1.052 200 W CA -0.624 56.752 57.345 0.052 0.000 1.223 200 W CB 2.436 31.862 29.460 -0.056 0.000 1.383 200 W HN 0.281 nan 8.180 nan 0.000 0.524 201 T N 0.283 114.990 114.554 0.254 0.000 2.952 201 T HA 0.019 4.369 4.350 -0.000 0.000 0.305 201 T C 0.615 175.386 174.700 0.118 0.000 1.064 201 T CA -0.635 61.560 62.100 0.157 0.000 1.008 201 T CB 1.832 70.771 68.868 0.118 0.000 1.078 201 T HN 0.412 nan 8.240 nan 0.000 0.459 202 D N 1.151 121.601 120.400 0.084 0.000 2.354 202 D HA 0.021 4.661 4.640 -0.000 0.000 0.216 202 D C 1.641 177.963 176.300 0.037 0.000 0.970 202 D CA 1.478 55.511 54.000 0.055 0.000 0.905 202 D CB -0.296 40.525 40.800 0.036 0.000 0.903 202 D HN 1.036 nan 8.370 nan 0.000 0.508 203 G N -0.686 108.135 108.800 0.035 0.000 2.307 203 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.210 203 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.210 203 G C 1.155 176.048 174.900 -0.011 0.000 1.005 203 G CA 0.742 45.852 45.100 0.018 0.000 0.634 203 G HN 0.451 nan 8.290 nan 0.000 0.496 204 S N -0.066 115.613 115.700 -0.035 0.000 2.369 204 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 204 S C 1.635 176.193 174.600 -0.071 0.000 1.043 204 S CA 3.248 61.396 58.200 -0.087 0.000 1.074 204 S CB -0.553 62.574 63.200 -0.122 0.000 0.962 204 S HN 1.882 nan 8.310 nan 0.000 0.433 205 V N -1.049 118.842 119.914 -0.037 0.000 3.284 205 V HA 0.838 4.958 4.120 -0.000 0.000 0.309 205 V C 0.157 176.262 176.094 0.018 0.000 1.190 205 V CA -0.190 62.100 62.300 -0.017 0.000 1.038 205 V CB 1.031 32.843 31.823 -0.019 0.000 1.198 205 V HN 0.485 nan 8.190 nan 0.000 0.465 206 T N -2.723 111.851 114.554 0.034 0.000 2.950 206 T HA 0.628 4.978 4.350 -0.000 0.000 0.288 206 T C -1.969 172.793 174.700 0.102 0.000 1.035 206 T CA -1.779 60.360 62.100 0.064 0.000 1.028 206 T CB 1.655 70.561 68.868 0.062 0.000 1.109 206 T HN 0.529 nan 8.240 nan 0.000 0.514 207 P HA -0.095 nan 4.420 nan 0.000 0.214 207 P C 1.758 179.215 177.300 0.261 0.000 1.163 207 P CA 0.496 63.751 63.100 0.259 0.000 0.889 207 P CB -0.067 31.854 31.700 0.368 0.000 0.790 208 L N 0.312 121.778 121.223 0.406 0.000 1.971 208 L HA -0.229 4.110 4.340 -0.000 0.000 0.215 208 L C 2.150 179.064 176.870 0.073 0.000 1.072 208 L CA 1.982 57.005 54.840 0.305 0.000 0.758 208 L CB -1.552 40.701 42.059 0.322 0.000 0.889 208 L HN -0.011 nan 8.230 nan 0.000 0.433 209 E N -0.496 119.746 120.200 0.070 0.000 2.048 209 E HA -0.340 4.010 4.350 -0.000 0.000 0.202 209 E C 2.095 178.684 176.600 -0.019 0.000 1.021 209 E CA 1.544 57.956 56.400 0.020 0.000 0.825 209 E CB -0.482 29.231 29.700 0.022 0.000 0.756 209 E HN 0.667 nan 8.360 nan 0.000 0.454 210 A N 1.888 124.700 122.820 -0.013 0.000 1.869 210 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 210 A C 2.212 179.740 177.584 -0.094 0.000 1.203 210 A CA 1.848 53.863 52.037 -0.037 0.000 0.638 210 A CB -0.946 18.050 19.000 -0.006 0.000 0.831 210 A HN 0.298 nan 8.150 nan 0.000 0.450 211 L N 0.707 121.831 121.223 -0.165 0.000 2.021 211 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 211 L C 1.754 178.500 176.870 -0.208 0.000 1.074 211 L CA 2.748 57.425 54.840 -0.272 0.000 0.760 211 L CB -1.926 39.803 42.059 -0.551 0.000 0.889 211 L HN 0.546 nan 8.230 nan 0.000 0.433 212 N N -0.787 117.820 118.700 -0.155 0.000 2.084 212 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 212 N C 1.737 177.180 175.510 -0.111 0.000 1.030 212 N CA 1.717 54.691 53.050 -0.127 0.000 0.849 212 N CB -0.183 38.258 38.487 -0.077 0.000 1.012 212 N HN 0.542 nan 8.380 nan 0.000 0.423 213 Q N 0.555 120.303 119.800 -0.087 0.000 2.077 213 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 213 Q C 2.229 178.169 176.000 -0.101 0.000 0.989 213 Q CA 1.583 57.340 55.803 -0.077 0.000 0.853 213 Q CB -0.273 28.431 28.738 -0.055 0.000 0.907 213 Q HN 0.431 nan 8.270 nan 0.000 0.418 214 A N 1.076 123.826 122.820 -0.116 0.000 1.849 214 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 214 A C 2.465 179.955 177.584 -0.158 0.000 1.202 214 A CA 2.384 54.340 52.037 -0.136 0.000 0.629 214 A CB -1.415 17.498 19.000 -0.146 0.000 0.834 214 A HN 0.335 nan 8.150 nan 0.000 0.447 215 V N -2.103 117.710 119.914 -0.168 0.000 2.380 215 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 215 V C 2.212 178.210 176.094 -0.160 0.000 1.063 215 V CA 2.433 64.629 62.300 -0.174 0.000 1.055 215 V CB -1.047 30.663 31.823 -0.188 0.000 0.657 215 V HN 0.499 nan 8.190 nan 0.000 0.455 216 E N 0.713 120.828 120.200 -0.141 0.000 2.031 216 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 216 E C 2.174 178.688 176.600 -0.143 0.000 0.994 216 E CA 1.964 58.289 56.400 -0.125 0.000 0.800 216 E CB -0.318 29.325 29.700 -0.095 0.000 0.752 216 E HN 0.733 nan 8.360 nan 0.000 0.447 217 I N 0.996 121.470 120.570 -0.160 0.000 2.194 217 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 217 I C 2.550 178.477 176.117 -0.317 0.000 1.093 217 I CA 0.698 61.860 61.300 -0.230 0.000 1.355 217 I CB -0.372 37.478 38.000 -0.249 0.000 1.046 217 I HN 0.117 nan 8.210 nan 0.000 0.413 218 L N 1.209 122.282 121.223 -0.249 0.000 1.994 218 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 218 L C 2.698 179.463 176.870 -0.176 0.000 1.071 218 L CA 1.819 56.531 54.840 -0.213 0.000 0.745 218 L CB -0.819 41.129 42.059 -0.185 0.000 0.892 218 L HN 0.176 nan 8.230 nan 0.000 0.431 219 R N 0.123 120.520 120.500 -0.172 0.000 2.097 219 R HA -0.240 4.100 4.340 -0.000 0.000 0.236 219 R C 2.016 178.202 176.300 -0.189 0.000 1.135 219 R CA 2.303 58.303 56.100 -0.165 0.000 0.934 219 R CB -0.624 29.591 30.300 -0.142 0.000 0.846 219 R HN 0.597 nan 8.270 nan 0.000 0.431 220 E N -0.621 119.464 120.200 -0.192 0.000 2.130 220 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 220 E C 2.013 178.251 176.600 -0.603 0.000 0.998 220 E CA 1.721 57.947 56.400 -0.289 0.000 0.806 220 E CB -0.270 29.326 29.700 -0.173 0.000 0.738 220 E HN 0.554 nan 8.360 nan 0.000 0.459 221 H N -0.242 118.478 119.070 -0.582 0.000 2.436 221 H HA 0.060 4.616 4.556 -0.000 0.000 0.294 221 H C 1.750 176.888 175.328 -0.316 0.000 1.048 221 H CA 0.561 56.289 56.048 -0.532 0.000 1.353 221 H CB 0.090 29.752 29.762 -0.168 0.000 1.414 221 H HN 0.054 nan 8.280 nan 0.000 0.536 222 L N 0.628 121.720 121.223 -0.218 0.000 2.275 222 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 222 L C 1.656 178.393 176.870 -0.221 0.000 1.119 222 L CA 1.630 56.271 54.840 -0.332 0.000 0.790 222 L CB -0.989 40.894 42.059 -0.293 0.000 0.919 222 L HN 0.421 nan 8.230 nan 0.000 0.443 223 T N -3.898 110.561 114.554 -0.158 0.000 3.043 223 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 223 T C 1.571 176.385 174.700 0.191 0.000 1.094 223 T CA 0.164 62.250 62.100 -0.023 0.000 1.127 223 T CB -0.345 68.488 68.868 -0.059 0.000 0.905 223 T HN 0.070 nan 8.240 nan 0.000 0.490 224 Y N 0.543 120.928 120.300 0.141 0.000 2.688 224 Y HA 0.225 4.775 4.550 -0.000 0.000 0.311 224 Y C 0.724 176.804 175.900 0.299 0.000 1.185 224 Y CA -1.358 56.841 58.100 0.164 0.000 1.336 224 Y CB -1.087 37.421 38.460 0.081 0.000 1.015 224 Y HN 0.237 nan 8.280 nan 0.000 0.522 225 F N -1.565 118.451 119.950 0.110 0.000 2.668 225 F HA 0.152 4.679 4.527 -0.000 0.000 0.297 225 F C 2.004 177.827 175.800 0.037 0.000 1.124 225 F CA -0.525 57.509 58.000 0.055 0.000 1.353 225 F CB -0.370 38.650 39.000 0.033 0.000 0.992 225 F HN -0.055 nan 8.300 nan 0.000 0.524 226 S N 1.332 117.155 115.700 0.206 0.000 2.317 226 S HA -0.104 4.366 4.470 -0.000 0.000 0.212 226 S C 0.782 175.420 174.600 0.065 0.000 1.030 226 S CA 0.558 58.829 58.200 0.119 0.000 0.970 226 S CB -0.728 62.534 63.200 0.104 0.000 0.928 226 S HN 0.551 nan 8.310 nan 0.000 0.451 227 N N 2.552 121.275 118.700 0.040 0.000 2.439 227 N HA 0.451 5.191 4.740 -0.000 0.000 0.243 227 N C -2.716 172.786 175.510 -0.013 0.000 1.088 227 N CA -1.301 51.755 53.050 0.011 0.000 0.940 227 N CB 0.658 39.147 38.487 0.003 0.000 1.180 227 N HN 0.228 nan 8.380 nan 0.000 0.505 228 P HA 0.114 nan 4.420 nan 0.000 0.271 228 P C -0.602 176.679 177.300 -0.032 0.000 1.244 228 P CA -0.252 62.830 63.100 -0.029 0.000 0.793 228 P CB 0.590 32.280 31.700 -0.017 0.000 0.984 229 Q N 0.000 119.777 119.800 -0.038 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 229 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481