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 3kmo_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASSLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIVTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.083 177.300 -0.361 0.000 1.155 1 P CA 0.000 62.618 63.100 -0.803 0.000 0.800 1 P CB 0.000 31.298 31.700 -0.670 0.000 0.726 2 P HA 0.158 nan 4.420 nan 0.000 0.268 2 P C -1.131 175.979 177.300 -0.318 0.000 1.205 2 P CA 0.201 63.136 63.100 -0.274 0.000 0.771 2 P CB 0.303 31.926 31.700 -0.129 0.000 0.858 3 Y N 0.215 120.462 120.300 -0.088 0.000 2.323 3 Y HA 0.406 4.957 4.550 0.001 0.000 0.331 3 Y C 1.033 176.835 175.900 -0.164 0.000 1.092 3 Y CA -0.146 57.799 58.100 -0.259 0.000 1.150 3 Y CB 1.336 39.741 38.460 -0.093 0.000 1.200 3 Y HN 0.214 nan 8.280 nan 0.000 0.472 4 T N 2.896 117.332 114.554 -0.198 0.000 2.879 4 T HA 0.445 4.796 4.350 0.001 0.000 0.290 4 T C -0.993 173.660 174.700 -0.077 0.000 0.993 4 T CA -0.687 61.386 62.100 -0.045 0.000 0.975 4 T CB 1.209 70.033 68.868 -0.072 0.000 0.981 4 T HN 0.276 nan 8.240 nan 0.000 0.439 5 V N 4.175 124.197 119.914 0.180 0.000 2.333 5 V HA 0.365 4.485 4.120 0.001 0.000 0.274 5 V C -0.030 176.156 176.094 0.154 0.000 1.028 5 V CA -0.616 61.809 62.300 0.209 0.000 0.851 5 V CB 1.250 33.238 31.823 0.274 0.000 1.000 5 V HN 0.721 nan 8.190 nan 0.000 0.456 6 V N 6.493 126.464 119.914 0.095 0.000 2.394 6 V HA 0.619 4.740 4.120 0.001 0.000 0.282 6 V C -0.580 175.572 176.094 0.097 0.000 1.031 6 V CA -0.400 61.939 62.300 0.065 0.000 0.881 6 V CB 1.023 32.859 31.823 0.021 0.000 0.982 6 V HN 0.774 nan 8.190 nan 0.000 0.451 7 Y N 4.030 124.232 120.300 -0.164 0.000 2.814 7 Y HA 0.534 5.085 4.550 0.001 0.000 0.348 7 Y C -0.939 174.781 175.900 -0.300 0.000 1.245 7 Y CA -1.865 56.063 58.100 -0.287 0.000 1.086 7 Y CB 1.123 39.536 38.460 -0.077 0.000 1.373 7 Y HN 0.474 nan 8.280 nan 0.000 0.451 8 F N 3.718 123.264 119.950 -0.673 0.000 2.399 8 F HA 0.414 4.941 4.527 -0.000 0.000 0.313 8 F C -1.716 173.933 175.800 -0.251 0.000 1.202 8 F CA -1.696 56.004 58.000 -0.501 0.000 1.192 8 F CB 0.039 38.622 39.000 -0.694 0.000 1.256 8 F HN 0.146 nan 8.300 nan 0.000 0.558 9 P HA 0.220 nan 4.420 nan 0.000 0.232 9 P C -1.150 176.168 177.300 0.030 0.000 1.814 9 P CA 0.103 63.236 63.100 0.055 0.000 1.085 9 P CB 0.203 31.927 31.700 0.041 0.000 1.901 10 V N 0.242 120.196 119.914 0.066 0.000 3.178 10 V HA 0.453 4.574 4.120 0.001 0.000 0.302 10 V C 1.125 177.325 176.094 0.177 0.000 1.262 10 V CA -1.142 61.197 62.300 0.064 0.000 1.030 10 V CB 2.282 34.113 31.823 0.015 0.000 1.074 10 V HN 0.044 nan 8.190 nan 0.000 0.438 11 R N 1.713 122.278 120.500 0.109 0.000 2.057 11 R HA 0.253 4.594 4.340 0.001 0.000 0.229 11 R C 1.865 178.304 176.300 0.232 0.000 1.136 11 R CA 1.518 57.697 56.100 0.131 0.000 0.952 11 R CB -0.838 29.455 30.300 -0.011 0.000 0.848 11 R HN 1.453 nan 8.270 nan 0.000 0.430 12 G N 1.353 110.282 108.800 0.216 0.000 2.685 12 G HA2 -0.423 3.537 3.960 0.001 0.000 0.357 12 G HA3 -0.423 3.537 3.960 0.001 0.000 0.357 12 G C 0.671 175.672 174.900 0.169 0.000 1.272 12 G CA 1.145 46.399 45.100 0.257 0.000 0.972 12 G HN 0.402 nan 8.290 nan 0.000 0.550 13 R N -0.731 119.856 120.500 0.146 0.000 2.320 13 R HA 0.263 4.604 4.340 0.001 0.000 0.211 13 R C 1.630 177.789 176.300 -0.235 0.000 0.931 13 R CA 0.603 56.675 56.100 -0.047 0.000 1.071 13 R CB -0.232 30.061 30.300 -0.012 0.000 1.025 13 R HN 0.396 nan 8.270 nan 0.000 0.495 14 C N -1.260 117.865 119.300 -0.292 0.000 3.228 14 C HA 0.323 4.784 4.460 0.001 0.000 0.290 14 C C 2.367 177.301 174.990 -0.092 0.000 1.301 14 C CA -0.290 58.550 59.018 -0.297 0.000 1.703 14 C CB 0.237 27.740 27.740 -0.395 0.000 2.141 14 C HN 0.527 nan 8.230 nan 0.000 0.656 15 A N 1.647 124.482 122.820 0.024 0.000 1.903 15 A HA -0.112 4.208 4.320 0.001 0.000 0.219 15 A C 2.339 179.976 177.584 0.088 0.000 1.191 15 A CA 2.501 54.627 52.037 0.148 0.000 0.638 15 A CB -0.906 18.200 19.000 0.176 0.000 0.823 15 A HN 0.584 nan 8.150 nan 0.000 0.451 16 A N 0.018 122.840 122.820 0.003 0.000 1.855 16 A HA 0.046 4.367 4.320 0.001 0.000 0.215 16 A C 2.157 179.647 177.584 -0.156 0.000 1.191 16 A CA 1.786 53.814 52.037 -0.015 0.000 0.613 16 A CB -0.861 18.140 19.000 0.000 0.000 0.829 16 A HN 1.149 nan 8.150 nan 0.000 0.442 17 L N -1.131 119.938 121.223 -0.257 0.000 2.083 17 L HA -0.064 4.277 4.340 0.001 0.000 0.209 17 L C 2.140 178.644 176.870 -0.610 0.000 1.083 17 L CA 2.142 56.714 54.840 -0.445 0.000 0.752 17 L CB -0.909 40.854 42.059 -0.494 0.000 0.899 17 L HN 0.219 nan 8.230 nan 0.000 0.433 18 R N -0.199 119.997 120.500 -0.506 0.000 2.082 18 R HA -0.088 4.253 4.340 0.001 0.000 0.234 18 R C 2.364 178.151 176.300 -0.855 0.000 1.136 18 R CA 2.322 57.998 56.100 -0.707 0.000 0.935 18 R CB -0.619 29.617 30.300 -0.107 0.000 0.842 18 R HN 0.391 nan 8.270 nan 0.000 0.430 19 M N 0.561 119.847 119.600 -0.523 0.000 2.103 19 M HA -0.277 4.204 4.480 0.001 0.000 0.255 19 M C 2.446 178.373 176.300 -0.623 0.000 1.074 19 M CA 1.738 56.782 55.300 -0.427 0.000 1.090 19 M CB -0.576 32.035 32.600 0.018 0.000 1.325 19 M HN 0.280 nan 8.290 nan 0.000 0.403 20 L N 0.595 121.293 121.223 -0.875 0.000 1.990 20 L HA -0.279 4.062 4.340 0.001 0.000 0.213 20 L C 2.303 178.651 176.870 -0.869 0.000 1.072 20 L CA 1.608 55.602 54.840 -1.409 0.000 0.755 20 L CB -0.251 41.157 42.059 -1.085 0.000 0.889 20 L HN 0.291 nan 8.230 nan 0.000 0.432 21 L N -0.407 120.348 121.223 -0.781 0.000 2.017 21 L HA -0.219 4.122 4.340 0.001 0.000 0.208 21 L C 2.867 179.556 176.870 -0.303 0.000 1.073 21 L CA 1.308 55.788 54.840 -0.600 0.000 0.745 21 L CB -0.931 40.580 42.059 -0.913 0.000 0.894 21 L HN 0.377 nan 8.230 nan 0.000 0.432 22 A N 0.066 122.681 122.820 -0.341 0.000 1.851 22 A HA -0.328 3.993 4.320 0.001 0.000 0.216 22 A C 2.010 179.542 177.584 -0.087 0.000 1.195 22 A CA 2.387 54.353 52.037 -0.119 0.000 0.622 22 A CB -0.880 17.885 19.000 -0.392 0.000 0.831 22 A HN 0.445 nan 8.150 nan 0.000 0.444 23 D N -1.208 119.103 120.400 -0.150 0.000 2.144 23 D HA -0.126 4.515 4.640 0.001 0.000 0.199 23 D C 1.885 178.168 176.300 -0.029 0.000 0.984 23 D CA 1.123 55.112 54.000 -0.018 0.000 0.834 23 D CB -0.044 40.852 40.800 0.159 0.000 0.955 23 D HN 0.322 nan 8.370 nan 0.000 0.465 24 Q N -0.761 118.962 119.800 -0.129 0.000 2.482 24 Q HA 0.156 4.497 4.340 0.001 0.000 0.209 24 Q C 1.330 177.317 176.000 -0.021 0.000 0.961 24 Q CA 0.878 56.633 55.803 -0.079 0.000 0.945 24 Q CB 0.595 29.251 28.738 -0.137 0.000 1.012 24 Q HN 0.426 nan 8.270 nan 0.000 0.515 25 G N 0.545 109.346 108.800 0.002 0.000 2.131 25 G HA2 -0.184 3.777 3.960 0.001 0.000 0.223 25 G HA3 -0.184 3.777 3.960 0.001 0.000 0.223 25 G C 0.016 174.965 174.900 0.082 0.000 0.990 25 G CA -0.214 44.912 45.100 0.044 0.000 0.671 25 G HN 0.173 nan 8.290 nan 0.000 0.521 26 Q N 0.470 120.336 119.800 0.110 0.000 2.205 26 Q HA 0.701 5.042 4.340 0.001 0.000 0.249 26 Q C 0.563 176.754 176.000 0.318 0.000 0.948 26 Q CA 0.261 56.188 55.803 0.206 0.000 0.895 26 Q CB 1.765 30.610 28.738 0.178 0.000 1.249 26 Q HN 0.738 nan 8.270 nan 0.000 0.458 27 S N -0.041 115.855 115.700 0.328 0.000 2.664 27 S HA 0.852 5.323 4.470 0.001 0.000 0.304 27 S C -0.908 174.004 174.600 0.520 0.000 1.099 27 S CA -0.787 57.590 58.200 0.295 0.000 1.003 27 S CB 1.399 64.645 63.200 0.078 0.000 1.092 27 S HN 0.691 nan 8.310 nan 0.000 0.525 28 W N 0.025 121.379 121.300 0.091 0.000 3.059 28 W HA 0.686 5.347 4.660 0.001 0.000 0.329 28 W C -1.696 174.857 176.519 0.056 0.000 1.246 28 W CA -0.968 56.436 57.345 0.098 0.000 1.190 28 W CB 0.892 30.423 29.460 0.118 0.000 1.423 28 W HN 0.845 nan 8.180 nan 0.000 0.571 29 K N 1.709 122.180 120.400 0.118 0.000 2.185 29 K HA 0.301 4.622 4.320 0.001 0.000 0.269 29 K C -0.611 176.069 176.600 0.133 0.000 0.987 29 K CA -0.371 55.922 56.287 0.009 0.000 0.865 29 K CB 1.334 33.846 32.500 0.020 0.000 1.090 29 K HN 0.456 nan 8.250 nan 0.000 0.450 30 E N 3.486 123.724 120.200 0.064 0.000 2.046 30 E HA 0.038 4.389 4.350 0.001 0.000 0.279 30 E C -1.009 175.648 176.600 0.094 0.000 0.989 30 E CA -0.238 56.254 56.400 0.154 0.000 0.798 30 E CB 1.473 31.260 29.700 0.146 0.000 1.086 30 E HN 0.599 nan 8.360 nan 0.000 0.399 31 E N 2.686 122.943 120.200 0.095 0.000 2.105 31 E HA 0.197 4.548 4.350 0.001 0.000 0.285 31 E C -0.886 175.748 176.600 0.057 0.000 1.055 31 E CA -0.482 55.953 56.400 0.058 0.000 0.843 31 E CB 0.725 30.449 29.700 0.041 0.000 1.067 31 E HN 0.068 nan 8.360 nan 0.000 0.398 32 V N 5.394 125.337 119.914 0.048 0.000 2.465 32 V HA 0.212 4.333 4.120 0.001 0.000 0.279 32 V C -0.265 175.840 176.094 0.019 0.000 1.045 32 V CA -0.657 61.666 62.300 0.039 0.000 0.938 32 V CB 1.533 33.386 31.823 0.050 0.000 0.986 32 V HN 0.533 nan 8.190 nan 0.000 0.467 33 V N 4.785 124.680 119.914 -0.032 0.000 2.350 33 V HA 0.351 4.472 4.120 0.001 0.000 0.285 33 V C 0.513 176.670 176.094 0.105 0.000 1.014 33 V CA -0.578 61.714 62.300 -0.013 0.000 0.831 33 V CB 1.595 33.307 31.823 -0.186 0.000 1.000 33 V HN 1.033 nan 8.190 nan 0.000 0.433 34 T N 1.764 116.411 114.554 0.155 0.000 2.788 34 T HA 0.320 4.671 4.350 0.001 0.000 0.287 34 T C 1.325 176.183 174.700 0.264 0.000 1.007 34 T CA -0.427 61.778 62.100 0.174 0.000 1.005 34 T CB 1.506 70.440 68.868 0.109 0.000 1.012 34 T HN 0.137 nan 8.240 nan 0.000 0.530 35 V N 0.709 120.724 119.914 0.168 0.000 2.407 35 V HA -0.121 4.000 4.120 0.001 0.000 0.248 35 V C 2.870 179.088 176.094 0.206 0.000 1.055 35 V CA 2.064 64.452 62.300 0.147 0.000 1.049 35 V CB -0.911 30.914 31.823 0.003 0.000 0.662 35 V HN 1.009 nan 8.190 nan 0.000 0.455 36 E N -0.010 120.276 120.200 0.142 0.000 2.106 36 E HA -0.191 4.160 4.350 0.001 0.000 0.192 36 E C 2.207 178.892 176.600 0.142 0.000 0.984 36 E CA 1.788 58.258 56.400 0.117 0.000 0.806 36 E CB -0.007 29.737 29.700 0.074 0.000 0.750 36 E HN 0.664 nan 8.360 nan 0.000 0.458 37 T N 0.495 115.155 114.554 0.177 0.000 2.857 37 T HA -0.141 4.210 4.350 0.001 0.000 0.266 37 T C 1.321 176.165 174.700 0.240 0.000 1.048 37 T CA 0.797 63.001 62.100 0.173 0.000 1.139 37 T CB -0.419 68.551 68.868 0.169 0.000 0.874 37 T HN 0.418 nan 8.240 nan 0.000 0.455 38 W N 2.006 123.378 121.300 0.119 0.000 2.358 38 W HA -0.138 4.526 4.660 0.005 0.000 0.303 38 W C 1.836 178.417 176.519 0.104 0.000 1.208 38 W CA 0.948 58.386 57.345 0.155 0.000 1.274 38 W CB -0.123 29.529 29.460 0.320 0.000 1.138 38 W HN 0.326 nan 8.180 nan 0.000 0.515 39 Q N 0.058 119.951 119.800 0.155 0.000 2.364 39 Q HA -0.223 4.118 4.340 0.001 0.000 0.209 39 Q C 2.085 178.059 176.000 -0.044 0.000 0.977 39 Q CA 1.191 56.999 55.803 0.008 0.000 0.885 39 Q CB -0.341 28.436 28.738 0.066 0.000 0.941 39 Q HN 0.275 nan 8.270 nan 0.000 0.464 40 E N -0.050 120.139 120.200 -0.018 0.000 2.153 40 E HA -0.181 4.170 4.350 0.001 0.000 0.194 40 E C 1.247 177.798 176.600 -0.082 0.000 0.988 40 E CA 1.447 57.829 56.400 -0.030 0.000 0.811 40 E CB 0.067 29.769 29.700 0.004 0.000 0.746 40 E HN 0.456 nan 8.360 nan 0.000 0.466 41 G N -0.499 108.205 108.800 -0.160 0.000 2.238 41 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 41 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 41 G C 1.341 176.115 174.900 -0.210 0.000 0.996 41 G CA 0.671 45.631 45.100 -0.232 0.000 0.632 41 G HN 0.317 nan 8.290 nan 0.000 0.503 42 S N -0.108 115.518 115.700 -0.124 0.000 2.355 42 S HA 0.041 4.511 4.470 0.001 0.000 0.222 42 S C 2.160 176.725 174.600 -0.058 0.000 1.031 42 S CA 1.545 59.703 58.200 -0.070 0.000 0.993 42 S CB -0.154 63.032 63.200 -0.023 0.000 0.859 42 S HN 0.534 nan 8.310 nan 0.000 0.453 43 L N 2.016 123.214 121.223 -0.041 0.000 2.044 43 L HA 0.096 4.437 4.340 0.001 0.000 0.205 43 L C 2.172 179.036 176.870 -0.009 0.000 1.075 43 L CA 1.738 56.613 54.840 0.059 0.000 0.747 43 L CB -0.605 41.584 42.059 0.217 0.000 0.903 43 L HN 0.123 nan 8.230 nan 0.000 0.435 44 K N -0.417 119.748 120.400 -0.391 0.000 2.000 44 K HA -0.278 4.043 4.320 0.001 0.000 0.218 44 K C 1.964 178.451 176.600 -0.187 0.000 1.053 44 K CA 2.025 57.970 56.287 -0.569 0.000 0.946 44 K CB -0.446 31.410 32.500 -1.073 0.000 0.723 44 K HN 0.438 nan 8.250 nan 0.000 0.446 45 A N 0.490 123.201 122.820 -0.182 0.000 2.024 45 A HA -0.150 4.171 4.320 0.001 0.000 0.220 45 A C 1.975 179.520 177.584 -0.064 0.000 1.164 45 A CA 2.248 54.221 52.037 -0.107 0.000 0.643 45 A CB -0.530 18.412 19.000 -0.097 0.000 0.806 45 A HN 0.587 nan 8.150 nan 0.000 0.451 46 S N -1.434 114.245 115.700 -0.035 0.000 2.556 46 S HA 0.244 4.715 4.470 0.001 0.000 0.216 46 S C 0.542 175.147 174.600 0.008 0.000 0.970 46 S CA 0.202 58.398 58.200 -0.007 0.000 0.912 46 S CB -0.153 63.060 63.200 0.021 0.000 0.790 46 S HN 0.207 nan 8.310 nan 0.000 0.504 47 S N 1.896 117.596 115.700 -0.001 0.000 2.537 47 S HA 0.398 4.869 4.470 0.001 0.000 0.275 47 S C 0.920 175.281 174.600 -0.399 0.000 1.272 47 S CA -0.655 57.486 58.200 -0.098 0.000 1.050 47 S CB 1.317 64.602 63.200 0.142 0.000 0.961 47 S HN 0.434 nan 8.310 nan 0.000 0.496 48 L N 4.088 124.746 121.223 -0.942 0.000 1.978 48 L HA -0.175 4.166 4.340 0.001 0.000 0.218 48 L C 0.975 177.461 176.870 -0.639 0.000 1.075 48 L CA 2.191 56.532 54.840 -0.832 0.000 0.767 48 L CB -0.382 41.029 42.059 -1.080 0.000 0.890 48 L HN 0.827 nan 8.230 nan 0.000 0.434 49 Y N -0.515 119.615 120.300 -0.282 0.000 2.485 49 Y HA 0.441 4.990 4.550 -0.002 0.000 0.260 49 Y C 1.572 177.470 175.900 -0.003 0.000 1.173 49 Y CA 0.018 58.063 58.100 -0.091 0.000 1.252 49 Y CB -0.028 38.412 38.460 -0.034 0.000 1.123 49 Y HN 0.278 nan 8.280 nan 0.000 0.524 50 G N 0.546 109.405 108.800 0.099 0.000 2.160 50 G HA2 -0.240 3.721 3.960 0.001 0.000 0.244 50 G HA3 -0.240 3.721 3.960 0.001 0.000 0.244 50 G C -0.111 175.055 174.900 0.443 0.000 1.022 50 G CA 0.035 45.247 45.100 0.187 0.000 0.741 50 G HN 0.411 nan 8.290 nan 0.000 0.508 51 Q N -1.380 118.686 119.800 0.443 0.000 2.495 51 Q HA 0.776 5.117 4.340 0.001 0.000 0.287 51 Q C -0.181 176.038 176.000 0.364 0.000 1.078 51 Q CA -0.991 55.089 55.803 0.461 0.000 0.793 51 Q CB 2.053 30.993 28.738 0.336 0.000 1.459 51 Q HN 0.234 nan 8.270 nan 0.000 0.422 52 L N 1.744 123.069 121.223 0.170 0.000 2.322 52 L HA 0.595 4.936 4.340 0.001 0.000 0.269 52 L C -2.147 174.912 176.870 0.315 0.000 1.012 52 L CA -2.149 52.771 54.840 0.133 0.000 0.815 52 L CB 1.419 43.265 42.059 -0.355 0.000 1.295 52 L HN 0.406 nan 8.230 nan 0.000 0.438 53 P HA 0.087 nan 4.420 nan 0.000 0.269 53 P C -1.292 176.071 177.300 0.105 0.000 1.209 53 P CA -0.224 62.914 63.100 0.064 0.000 0.776 53 P CB 1.035 32.614 31.700 -0.203 0.000 0.876 54 K N 2.068 122.492 120.400 0.039 0.000 2.203 54 K HA 0.594 4.915 4.320 0.001 0.000 0.251 54 K C -1.757 174.814 176.600 -0.047 0.000 0.944 54 K CA -0.739 55.449 56.287 -0.165 0.000 0.829 54 K CB 0.995 33.418 32.500 -0.129 0.000 1.125 54 K HN 0.381 nan 8.250 nan 0.000 0.430 55 F N 2.504 122.279 119.950 -0.293 0.000 2.607 55 F HA 0.282 4.809 4.527 0.001 0.000 0.322 55 F C -1.415 174.296 175.800 -0.148 0.000 1.176 55 F CA -0.385 57.515 58.000 -0.167 0.000 0.977 55 F CB 1.996 40.898 39.000 -0.163 0.000 1.242 55 F HN 0.529 nan 8.300 nan 0.000 0.465 56 Q N 3.999 123.522 119.800 -0.462 0.000 2.271 56 Q HA 0.312 4.653 4.340 0.001 0.000 0.258 56 Q C -1.558 174.129 176.000 -0.522 0.000 0.936 56 Q CA -0.678 54.913 55.803 -0.352 0.000 0.909 56 Q CB 1.747 30.348 28.738 -0.228 0.000 1.253 56 Q HN 0.528 nan 8.270 nan 0.000 0.440 57 D N 2.255 122.517 120.400 -0.230 0.000 2.420 57 D HA 0.353 4.994 4.640 0.001 0.000 0.255 57 D C 0.600 176.843 176.300 -0.095 0.000 1.185 57 D CA 0.493 54.434 54.000 -0.099 0.000 0.904 57 D CB 0.568 41.540 40.800 0.288 0.000 1.102 57 D HN 0.681 nan 8.370 nan 0.000 0.534 58 G N 5.129 113.834 108.800 -0.158 0.000 2.660 58 G HA2 -0.436 3.525 3.960 0.001 0.000 0.321 58 G HA3 -0.436 3.525 3.960 0.001 0.000 0.321 58 G C 0.914 175.766 174.900 -0.081 0.000 1.246 58 G CA 1.073 46.106 45.100 -0.112 0.000 1.000 58 G HN 0.635 nan 8.290 nan 0.000 0.550 59 D N 0.119 120.487 120.400 -0.053 0.000 2.317 59 D HA 0.283 4.924 4.640 0.001 0.000 0.211 59 D C 1.305 177.582 176.300 -0.038 0.000 0.966 59 D CA 0.800 54.777 54.000 -0.039 0.000 0.876 59 D CB 0.138 40.923 40.800 -0.025 0.000 0.927 59 D HN 0.535 nan 8.370 nan 0.000 0.519 60 L N 0.987 122.186 121.223 -0.039 0.000 2.349 60 L HA 0.388 4.729 4.340 0.001 0.000 0.275 60 L C -0.639 176.193 176.870 -0.062 0.000 1.115 60 L CA 0.156 54.972 54.840 -0.041 0.000 0.820 60 L CB 1.413 43.448 42.059 -0.039 0.000 1.135 60 L HN -0.100 nan 8.230 nan 0.000 0.445 61 T N 6.290 120.808 114.554 -0.061 0.000 2.807 61 T HA 0.635 4.986 4.350 0.001 0.000 0.279 61 T C -0.459 174.172 174.700 -0.115 0.000 0.993 61 T CA -0.384 61.654 62.100 -0.105 0.000 0.970 61 T CB 0.972 69.788 68.868 -0.086 0.000 0.950 61 T HN 0.456 nan 8.240 nan 0.000 0.441 62 L N 2.711 123.827 121.223 -0.179 0.000 2.354 62 L HA 0.680 5.021 4.340 0.001 0.000 0.264 62 L C -1.341 175.361 176.870 -0.281 0.000 1.008 62 L CA -1.088 53.681 54.840 -0.119 0.000 0.819 62 L CB 1.951 43.981 42.059 -0.048 0.000 1.339 62 L HN 0.654 nan 8.230 nan 0.000 0.420 63 Y N 0.051 120.395 120.300 0.074 0.000 2.605 63 Y HA 0.529 5.082 4.550 0.005 0.000 0.343 63 Y C -0.767 175.195 175.900 0.103 0.000 1.036 63 Y CA -0.784 57.385 58.100 0.115 0.000 1.065 63 Y CB 1.801 40.367 38.460 0.177 0.000 1.288 63 Y HN 0.427 nan 8.280 nan 0.000 0.481 64 Q N 0.144 120.098 119.800 0.258 0.000 2.375 64 Q HA -0.119 4.222 4.340 0.001 0.000 0.245 64 Q C 0.652 176.651 176.000 -0.003 0.000 1.129 64 Q CA 0.563 56.436 55.803 0.117 0.000 0.513 64 Q CB -0.931 27.872 28.738 0.109 0.000 0.631 64 Q HN 0.997 nan 8.270 nan 0.000 0.320 65 S N 1.096 116.772 115.700 -0.038 0.000 2.382 65 S HA -0.136 4.335 4.470 0.001 0.000 0.228 65 S C 1.114 175.625 174.600 -0.149 0.000 1.027 65 S CA 1.368 59.493 58.200 -0.125 0.000 0.991 65 S CB 0.059 63.185 63.200 -0.124 0.000 0.823 65 S HN 0.628 nan 8.310 nan 0.000 0.469 66 N N 1.378 120.021 118.700 -0.095 0.000 2.331 66 N HA -0.021 4.720 4.740 0.001 0.000 0.180 66 N C 1.587 176.997 175.510 -0.167 0.000 1.019 66 N CA 1.475 54.457 53.050 -0.114 0.000 0.881 66 N CB -0.828 37.636 38.487 -0.038 0.000 0.972 66 N HN 0.485 nan 8.380 nan 0.000 0.435 67 T N 2.069 116.558 114.554 -0.109 0.000 2.746 67 T HA -0.014 4.337 4.350 0.001 0.000 0.267 67 T C 2.144 176.736 174.700 -0.179 0.000 1.039 67 T CA 0.684 62.721 62.100 -0.104 0.000 1.142 67 T CB -0.109 68.746 68.868 -0.022 0.000 0.866 67 T HN 0.169 nan 8.240 nan 0.000 0.444 68 I N 0.685 121.100 120.570 -0.258 0.000 2.163 68 I HA -0.171 3.999 4.170 0.001 0.000 0.243 68 I C 2.277 178.131 176.117 -0.437 0.000 1.085 68 I CA 1.275 62.310 61.300 -0.442 0.000 1.347 68 I CB -0.453 37.142 38.000 -0.675 0.000 1.044 68 I HN 0.193 nan 8.210 nan 0.000 0.408 69 L N 0.107 121.080 121.223 -0.417 0.000 1.989 69 L HA -0.219 4.121 4.340 0.001 0.000 0.211 69 L C 2.738 179.146 176.870 -0.770 0.000 1.071 69 L CA 1.564 56.125 54.840 -0.464 0.000 0.749 69 L CB -0.641 41.248 42.059 -0.283 0.000 0.890 69 L HN 0.162 nan 8.230 nan 0.000 0.431 70 R N -1.306 118.655 120.500 -0.899 0.000 2.189 70 R HA -0.178 4.163 4.340 0.001 0.000 0.223 70 R C 2.208 178.306 176.300 -0.337 0.000 1.092 70 R CA 1.102 56.633 56.100 -0.948 0.000 0.989 70 R CB -0.413 29.574 30.300 -0.520 0.000 0.876 70 R HN 0.438 nan 8.270 nan 0.000 0.457 71 H N 0.870 119.750 119.070 -0.317 0.000 2.343 71 H HA 0.048 4.606 4.556 0.002 0.000 0.303 71 H C 1.881 177.119 175.328 -0.151 0.000 1.068 71 H CA 1.262 57.212 56.048 -0.163 0.000 1.359 71 H CB -0.123 29.551 29.762 -0.146 0.000 1.402 71 H HN 0.008 nan 8.280 nan 0.000 0.515 72 L N -0.431 120.580 121.223 -0.353 0.000 2.093 72 L HA -0.047 4.294 4.340 0.001 0.000 0.208 72 L C 2.748 179.462 176.870 -0.260 0.000 1.085 72 L CA 1.136 55.745 54.840 -0.385 0.000 0.755 72 L CB -0.737 41.067 42.059 -0.425 0.000 0.904 72 L HN 0.513 nan 8.230 nan 0.000 0.435 73 G N -0.510 108.153 108.800 -0.228 0.000 2.421 73 G HA2 -0.266 3.695 3.960 0.001 0.000 0.216 73 G HA3 -0.266 3.695 3.960 0.001 0.000 0.216 73 G C 1.730 176.693 174.900 0.105 0.000 1.171 73 G CA 0.541 45.624 45.100 -0.029 0.000 0.775 73 G HN 0.207 nan 8.290 nan 0.000 0.543 74 R N 0.118 120.693 120.500 0.126 0.000 2.082 74 R HA -0.124 4.217 4.340 0.001 0.000 0.234 74 R C 3.041 179.350 176.300 0.015 0.000 1.136 74 R CA 2.250 58.453 56.100 0.172 0.000 0.935 74 R CB -0.668 29.710 30.300 0.129 0.000 0.842 74 R HN 0.499 nan 8.270 nan 0.000 0.430 75 T N -1.467 113.012 114.554 -0.124 0.000 2.962 75 T HA -0.038 4.312 4.350 0.001 0.000 0.270 75 T C 1.637 176.304 174.700 -0.056 0.000 1.088 75 T CA 0.898 62.928 62.100 -0.116 0.000 1.127 75 T CB -0.045 68.696 68.868 -0.213 0.000 0.883 75 T HN 0.226 nan 8.240 nan 0.000 0.493 76 L N 0.560 121.748 121.223 -0.057 0.000 2.667 76 L HA 0.464 4.804 4.340 0.001 0.000 0.232 76 L C 1.519 178.389 176.870 -0.000 0.000 1.138 76 L CA 0.020 54.843 54.840 -0.029 0.000 0.921 76 L CB -0.234 41.791 42.059 -0.058 0.000 1.180 76 L HN 0.501 nan 8.230 nan 0.000 0.487 77 G N 1.476 110.293 108.800 0.029 0.000 2.289 77 G HA2 -0.258 3.703 3.960 0.001 0.000 0.280 77 G HA3 -0.258 3.703 3.960 0.001 0.000 0.280 77 G C 0.066 174.999 174.900 0.055 0.000 1.089 77 G CA -0.052 45.078 45.100 0.049 0.000 0.939 77 G HN 0.336 nan 8.290 nan 0.000 0.499 78 L N -0.827 120.454 121.223 0.097 0.000 3.096 78 L HA 0.408 4.749 4.340 0.001 0.000 0.272 78 L C 0.299 177.255 176.870 0.143 0.000 1.311 78 L CA -0.566 54.321 54.840 0.078 0.000 0.943 78 L CB 0.380 42.485 42.059 0.078 0.000 1.348 78 L HN 0.212 nan 8.230 nan 0.000 0.562 79 Y N 0.894 121.235 120.300 0.069 0.000 2.712 79 Y HA 0.500 5.050 4.550 0.001 0.000 0.250 79 Y C 0.936 176.856 175.900 0.034 0.000 1.101 79 Y CA -0.384 57.785 58.100 0.115 0.000 1.118 79 Y CB 0.718 39.277 38.460 0.165 0.000 1.203 79 Y HN 0.321 nan 8.280 nan 0.000 0.587 80 G N 1.578 110.475 108.800 0.162 0.000 2.855 80 G HA2 -0.314 3.647 3.960 0.001 0.000 0.352 80 G HA3 -0.314 3.647 3.960 0.001 0.000 0.352 80 G C 0.852 175.795 174.900 0.072 0.000 1.415 80 G CA 0.055 45.211 45.100 0.093 0.000 0.871 80 G HN 0.447 nan 8.290 nan 0.000 0.543 81 K N -0.432 119.994 120.400 0.044 0.000 2.242 81 K HA 0.217 4.537 4.320 0.001 0.000 0.200 81 K C 0.733 177.344 176.600 0.019 0.000 1.050 81 K CA 1.712 58.016 56.287 0.029 0.000 0.981 81 K CB 0.242 32.756 32.500 0.024 0.000 0.795 81 K HN 0.779 nan 8.250 nan 0.000 0.477 82 D N -0.592 119.819 120.400 0.018 0.000 2.989 82 D HA 0.061 4.702 4.640 0.001 0.000 0.284 82 D C 0.866 177.163 176.300 -0.004 0.000 1.212 82 D CA -0.720 53.282 54.000 0.003 0.000 1.055 82 D CB 0.494 41.297 40.800 0.004 0.000 1.351 82 D HN -0.109 nan 8.370 nan 0.000 0.611 83 Q N -0.945 118.847 119.800 -0.013 0.000 2.083 83 Q HA -0.085 4.255 4.340 0.001 0.000 0.198 83 Q C 1.985 177.985 176.000 0.001 0.000 0.969 83 Q CA 1.075 56.865 55.803 -0.021 0.000 0.838 83 Q CB -0.052 28.672 28.738 -0.024 0.000 0.900 83 Q HN 0.442 nan 8.270 nan 0.000 0.436 84 Q N 0.569 120.374 119.800 0.008 0.000 2.112 84 Q HA -0.246 4.095 4.340 0.001 0.000 0.206 84 Q C 1.769 177.787 176.000 0.030 0.000 0.987 84 Q CA 1.446 57.259 55.803 0.017 0.000 0.858 84 Q CB 0.041 28.787 28.738 0.012 0.000 0.905 84 Q HN 0.421 nan 8.270 nan 0.000 0.420 85 E N -0.450 119.772 120.200 0.037 0.000 2.112 85 E HA -0.108 4.243 4.350 0.001 0.000 0.190 85 E C 1.919 178.578 176.600 0.098 0.000 0.979 85 E CA 0.574 57.005 56.400 0.053 0.000 0.814 85 E CB -0.026 29.703 29.700 0.049 0.000 0.762 85 E HN 0.338 nan 8.360 nan 0.000 0.460 86 A N 1.635 124.522 122.820 0.112 0.000 1.903 86 A HA -0.274 4.047 4.320 0.001 0.000 0.219 86 A C 2.379 180.089 177.584 0.211 0.000 1.191 86 A CA 2.108 54.266 52.037 0.201 0.000 0.638 86 A CB -0.812 18.152 19.000 -0.060 0.000 0.823 86 A HN 0.335 nan 8.150 nan 0.000 0.451 87 A N -0.321 122.563 122.820 0.106 0.000 1.858 87 A HA -0.062 4.259 4.320 0.001 0.000 0.216 87 A C 2.194 179.828 177.584 0.084 0.000 1.190 87 A CA 1.563 53.656 52.037 0.093 0.000 0.617 87 A CB -0.693 18.337 19.000 0.051 0.000 0.827 87 A HN 0.501 nan 8.150 nan 0.000 0.443 88 L N -0.372 120.885 121.223 0.057 0.000 2.042 88 L HA -0.197 4.144 4.340 0.001 0.000 0.210 88 L C 2.549 179.427 176.870 0.014 0.000 1.076 88 L CA 1.326 56.183 54.840 0.029 0.000 0.749 88 L CB -0.879 41.189 42.059 0.016 0.000 0.893 88 L HN 0.255 nan 8.230 nan 0.000 0.432 89 V N -0.060 119.860 119.914 0.010 0.000 2.282 89 V HA -0.329 3.792 4.120 0.001 0.000 0.249 89 V C 2.222 178.262 176.094 -0.091 0.000 1.057 89 V CA 2.088 64.314 62.300 -0.123 0.000 1.032 89 V CB -0.581 31.127 31.823 -0.193 0.000 0.645 89 V HN 0.454 nan 8.190 nan 0.000 0.447 90 D N -0.679 119.794 120.400 0.122 0.000 2.123 90 D HA -0.225 4.416 4.640 0.001 0.000 0.196 90 D C 2.073 178.434 176.300 0.102 0.000 0.992 90 D CA 1.706 55.816 54.000 0.183 0.000 0.833 90 D CB -0.281 40.664 40.800 0.241 0.000 0.954 90 D HN 0.414 nan 8.370 nan 0.000 0.455 91 M N 0.477 120.118 119.600 0.068 0.000 2.082 91 M HA -0.203 4.278 4.480 0.001 0.000 0.258 91 M C 2.029 178.361 176.300 0.054 0.000 1.069 91 M CA 1.348 56.675 55.300 0.046 0.000 1.102 91 M CB 0.052 32.665 32.600 0.020 0.000 1.336 91 M HN -0.137 nan 8.290 nan 0.000 0.404 92 V N 0.674 120.615 119.914 0.046 0.000 2.237 92 V HA -0.297 3.823 4.120 0.001 0.000 0.245 92 V C 2.019 178.184 176.094 0.117 0.000 1.046 92 V CA 2.356 64.721 62.300 0.109 0.000 1.007 92 V CB -1.179 30.663 31.823 0.031 0.000 0.638 92 V HN 0.580 nan 8.190 nan 0.000 0.445 93 N N 0.314 119.027 118.700 0.022 0.000 2.137 93 N HA -0.205 4.535 4.740 0.001 0.000 0.190 93 N C 1.440 177.015 175.510 0.109 0.000 1.017 93 N CA 1.779 54.865 53.050 0.061 0.000 0.859 93 N CB -0.210 38.361 38.487 0.140 0.000 1.002 93 N HN 0.485 nan 8.380 nan 0.000 0.428 94 D N -0.986 119.481 120.400 0.111 0.000 2.117 94 D HA -0.041 4.600 4.640 0.001 0.000 0.198 94 D C 1.920 178.287 176.300 0.112 0.000 0.982 94 D CA 1.300 55.359 54.000 0.099 0.000 0.828 94 D CB -0.924 39.925 40.800 0.082 0.000 0.967 94 D HN 0.428 nan 8.370 nan 0.000 0.464 95 G N 0.817 109.701 108.800 0.141 0.000 2.440 95 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 95 G HA3 -0.226 3.735 3.960 0.001 0.000 0.218 95 G C 1.846 176.945 174.900 0.332 0.000 1.154 95 G CA 0.825 46.044 45.100 0.199 0.000 0.767 95 G HN 0.244 nan 8.290 nan 0.000 0.552 96 V N 0.797 120.872 119.914 0.268 0.000 2.407 96 V HA -0.141 3.980 4.120 0.001 0.000 0.248 96 V C 2.646 178.789 176.094 0.083 0.000 1.055 96 V CA 2.221 64.564 62.300 0.073 0.000 1.049 96 V CB -0.246 31.517 31.823 -0.100 0.000 0.662 96 V HN 0.485 nan 8.190 nan 0.000 0.455 97 E N 0.674 120.930 120.200 0.093 0.000 2.110 97 E HA -0.229 4.122 4.350 0.001 0.000 0.193 97 E C 1.724 178.386 176.600 0.103 0.000 0.988 97 E CA 1.674 58.127 56.400 0.087 0.000 0.804 97 E CB -0.290 29.455 29.700 0.075 0.000 0.745 97 E HN 0.598 nan 8.360 nan 0.000 0.458 98 D N -0.405 120.062 120.400 0.112 0.000 2.123 98 D HA -0.117 4.524 4.640 0.001 0.000 0.200 98 D C 1.781 178.167 176.300 0.143 0.000 0.976 98 D CA 0.712 54.778 54.000 0.109 0.000 0.831 98 D CB -0.279 40.574 40.800 0.088 0.000 0.974 98 D HN 0.220 nan 8.370 nan 0.000 0.469 99 L N 0.842 122.162 121.223 0.161 0.000 2.217 99 L HA 0.014 4.354 4.340 0.001 0.000 0.211 99 L C 2.110 179.146 176.870 0.277 0.000 1.107 99 L CA 1.278 56.239 54.840 0.202 0.000 0.783 99 L CB -0.330 41.821 42.059 0.153 0.000 0.919 99 L HN -0.152 nan 8.230 nan 0.000 0.442 100 R N -1.416 119.205 120.500 0.203 0.000 2.081 100 R HA -0.208 4.133 4.340 0.001 0.000 0.235 100 R C 2.529 178.983 176.300 0.257 0.000 1.131 100 R CA 1.734 57.965 56.100 0.218 0.000 0.960 100 R CB -0.838 29.537 30.300 0.125 0.000 0.856 100 R HN 0.579 nan 8.270 nan 0.000 0.436 101 C N 1.014 120.431 119.300 0.194 0.000 2.425 101 C HA -0.035 4.426 4.460 0.001 0.000 0.277 101 C C 2.282 177.384 174.990 0.185 0.000 1.280 101 C CA 1.004 60.119 59.018 0.162 0.000 1.744 101 C CB -0.576 27.236 27.740 0.120 0.000 1.989 101 C HN 0.471 nan 8.230 nan 0.000 0.491 102 K N -1.170 119.381 120.400 0.251 0.000 2.103 102 K HA -0.113 4.208 4.320 0.001 0.000 0.204 102 K C 1.928 178.723 176.600 0.326 0.000 1.052 102 K CA 1.529 58.007 56.287 0.317 0.000 0.945 102 K CB -0.490 32.235 32.500 0.376 0.000 0.722 102 K HN 0.691 nan 8.250 nan 0.000 0.443 103 Y N 2.072 122.508 120.300 0.226 0.000 2.049 103 Y HA -0.250 4.301 4.550 0.002 0.000 0.277 103 Y C 1.997 177.867 175.900 -0.049 0.000 1.143 103 Y CA 1.521 59.630 58.100 0.014 0.000 1.115 103 Y CB -0.346 38.173 38.460 0.099 0.000 0.975 103 Y HN -0.104 nan 8.280 nan 0.000 0.487 104 I N -0.505 120.149 120.570 0.141 0.000 2.151 104 I HA -0.393 3.778 4.170 0.001 0.000 0.243 104 I C 2.853 178.923 176.117 -0.079 0.000 1.080 104 I CA 1.818 63.123 61.300 0.008 0.000 1.339 104 I CB -0.713 37.361 38.000 0.123 0.000 1.039 104 I HN 0.345 nan 8.210 nan 0.000 0.409 105 S N 1.021 116.710 115.700 -0.017 0.000 2.353 105 S HA -0.243 4.228 4.470 0.001 0.000 0.222 105 S C 2.099 176.656 174.600 -0.072 0.000 1.035 105 S CA 1.770 59.960 58.200 -0.016 0.000 1.025 105 S CB -0.522 62.700 63.200 0.038 0.000 0.902 105 S HN 0.350 nan 8.310 nan 0.000 0.440 106 L N 1.795 122.934 121.223 -0.141 0.000 1.978 106 L HA -0.119 4.222 4.340 0.001 0.000 0.218 106 L C 2.251 179.018 176.870 -0.172 0.000 1.075 106 L CA 2.020 56.728 54.840 -0.220 0.000 0.767 106 L CB -0.759 40.988 42.059 -0.520 0.000 0.890 106 L HN 0.372 nan 8.230 nan 0.000 0.434 107 I N -1.065 119.335 120.570 -0.283 0.000 2.127 107 I HA -0.278 3.893 4.170 0.001 0.000 0.241 107 I C 2.520 178.564 176.117 -0.122 0.000 1.075 107 I CA 1.591 62.765 61.300 -0.210 0.000 1.334 107 I CB -1.054 36.688 38.000 -0.430 0.000 1.040 107 I HN 0.179 nan 8.210 nan 0.000 0.405 108 V N 0.527 120.371 119.914 -0.116 0.000 2.407 108 V HA -0.165 3.956 4.120 0.001 0.000 0.245 108 V C 2.429 178.494 176.094 -0.049 0.000 1.041 108 V CA 2.146 64.398 62.300 -0.080 0.000 1.040 108 V CB -0.668 31.118 31.823 -0.062 0.000 0.671 108 V HN 0.598 nan 8.190 nan 0.000 0.455 109 T N -3.574 110.959 114.554 -0.035 0.000 3.014 109 T HA 0.115 4.465 4.350 0.001 0.000 0.250 109 T C 0.942 175.640 174.700 -0.004 0.000 1.060 109 T CA 0.852 62.943 62.100 -0.016 0.000 1.040 109 T CB -0.019 68.845 68.868 -0.007 0.000 0.971 109 T HN 0.373 nan 8.240 nan 0.000 0.497 110 N N -0.346 118.355 118.700 0.002 0.000 2.471 110 N HA 0.152 4.893 4.740 0.001 0.000 0.264 110 N C -0.170 175.347 175.510 0.013 0.000 1.493 110 N CA -0.447 52.607 53.050 0.007 0.000 0.932 110 N CB -0.359 38.125 38.487 -0.004 0.000 1.405 110 N HN 0.254 nan 8.380 nan 0.000 0.505 111 Y N 0.747 120.991 120.300 -0.093 0.000 2.263 111 Y HA 0.052 4.602 4.550 0.001 0.000 0.292 111 Y C 1.560 177.417 175.900 -0.071 0.000 1.130 111 Y CA 1.804 59.836 58.100 -0.115 0.000 1.179 111 Y CB 0.415 38.794 38.460 -0.136 0.000 0.998 111 Y HN 0.159 nan 8.280 nan 0.000 0.532 112 E N 0.433 120.714 120.200 0.134 0.000 2.005 112 E HA -0.068 4.283 4.350 0.001 0.000 0.191 112 E C 2.402 178.991 176.600 -0.018 0.000 0.987 112 E CA 1.422 57.863 56.400 0.068 0.000 0.814 112 E CB -0.911 28.843 29.700 0.091 0.000 0.772 112 E HN 0.422 nan 8.360 nan 0.000 0.453 113 A N 0.301 123.118 122.820 -0.004 0.000 2.032 113 A HA -0.095 4.225 4.320 0.001 0.000 0.221 113 A C 2.200 179.767 177.584 -0.028 0.000 1.165 113 A CA 1.944 53.974 52.037 -0.011 0.000 0.645 113 A CB -0.865 18.135 19.000 0.000 0.000 0.807 113 A HN 0.328 nan 8.150 nan 0.000 0.453 114 G N -1.332 107.433 108.800 -0.059 0.000 2.784 114 G HA2 0.046 4.007 3.960 0.001 0.000 0.208 114 G HA3 0.046 4.007 3.960 0.001 0.000 0.208 114 G C 1.379 176.237 174.900 -0.071 0.000 1.120 114 G CA 0.666 45.737 45.100 -0.048 0.000 0.774 114 G HN 0.529 nan 8.290 nan 0.000 0.528 115 K N 0.707 120.986 120.400 -0.202 0.000 2.147 115 K HA -0.107 4.214 4.320 0.001 0.000 0.205 115 K C 1.866 178.435 176.600 -0.051 0.000 1.049 115 K CA 1.649 57.785 56.287 -0.252 0.000 0.936 115 K CB -0.100 32.076 32.500 -0.540 0.000 0.722 115 K HN 0.212 nan 8.250 nan 0.000 0.446 116 D N 0.741 121.119 120.400 -0.037 0.000 2.084 116 D HA -0.160 4.481 4.640 0.001 0.000 0.196 116 D C 1.373 177.694 176.300 0.035 0.000 0.985 116 D CA 1.531 55.533 54.000 0.004 0.000 0.826 116 D CB -0.045 40.753 40.800 -0.004 0.000 0.978 116 D HN 0.184 nan 8.370 nan 0.000 0.456 117 D N -0.954 119.470 120.400 0.040 0.000 2.117 117 D HA -0.186 4.454 4.640 0.001 0.000 0.197 117 D C 1.740 178.083 176.300 0.072 0.000 0.987 117 D CA 0.728 54.756 54.000 0.047 0.000 0.829 117 D CB -0.552 40.274 40.800 0.044 0.000 0.961 117 D HN 0.363 nan 8.370 nan 0.000 0.460 118 Y N 1.014 121.306 120.300 -0.013 0.000 2.224 118 Y HA -0.191 4.359 4.550 0.001 0.000 0.289 118 Y C 2.177 178.101 175.900 0.041 0.000 1.146 118 Y CA 1.103 59.211 58.100 0.013 0.000 1.182 118 Y CB -0.069 38.387 38.460 -0.007 0.000 0.983 118 Y HN -0.199 nan 8.280 nan 0.000 0.524 119 V N 0.306 120.323 119.914 0.172 0.000 2.591 119 V HA -0.217 3.904 4.120 0.001 0.000 0.249 119 V C 2.039 178.165 176.094 0.052 0.000 1.053 119 V CA 1.841 64.226 62.300 0.142 0.000 1.068 119 V CB -0.314 31.590 31.823 0.134 0.000 0.689 119 V HN 0.340 nan 8.190 nan 0.000 0.462 120 K N 0.307 120.721 120.400 0.024 0.000 2.103 120 K HA -0.004 4.317 4.320 0.001 0.000 0.204 120 K C 2.198 178.786 176.600 -0.020 0.000 1.052 120 K CA 1.274 57.566 56.287 0.009 0.000 0.945 120 K CB -0.278 32.227 32.500 0.008 0.000 0.722 120 K HN 0.442 nan 8.250 nan 0.000 0.443 121 A N 1.416 124.196 122.820 -0.067 0.000 2.067 121 A HA -0.108 4.213 4.320 0.001 0.000 0.219 121 A C 1.998 179.501 177.584 -0.135 0.000 1.158 121 A CA 0.725 52.696 52.037 -0.110 0.000 0.661 121 A CB -0.362 18.541 19.000 -0.161 0.000 0.801 121 A HN 0.173 nan 8.150 nan 0.000 0.452 122 L N 0.717 121.855 121.223 -0.142 0.000 1.990 122 L HA -0.108 4.232 4.340 0.001 0.000 0.213 122 L C -0.690 176.163 176.870 -0.028 0.000 1.072 122 L CA 2.704 57.472 54.840 -0.120 0.000 0.755 122 L CB -1.382 40.677 42.059 -0.000 0.000 0.889 122 L HN 0.173 nan 8.230 nan 0.000 0.432 123 P HA -0.125 nan 4.420 nan 0.000 0.215 123 P C 1.684 179.074 177.300 0.151 0.000 1.157 123 P CA 1.910 65.160 63.100 0.251 0.000 0.874 123 P CB -0.501 31.367 31.700 0.280 0.000 0.790 124 G N -0.065 108.770 108.800 0.059 0.000 2.469 124 G HA2 -0.279 3.682 3.960 0.001 0.000 0.220 124 G HA3 -0.279 3.682 3.960 0.001 0.000 0.220 124 G C 1.544 176.403 174.900 -0.069 0.000 1.136 124 G CA 0.761 45.861 45.100 -0.001 0.000 0.759 124 G HN 0.250 nan 8.290 nan 0.000 0.562 125 Q N -0.281 119.462 119.800 -0.095 0.000 2.245 125 Q HA 0.192 4.533 4.340 0.001 0.000 0.201 125 Q C 2.671 178.597 176.000 -0.123 0.000 0.955 125 Q CA 0.441 56.175 55.803 -0.114 0.000 0.870 125 Q CB -0.078 28.588 28.738 -0.120 0.000 0.945 125 Q HN 0.512 nan 8.270 nan 0.000 0.461 126 L N 0.101 121.206 121.223 -0.197 0.000 2.249 126 L HA -0.017 4.324 4.340 0.001 0.000 0.207 126 L C 2.438 179.003 176.870 -0.507 0.000 1.090 126 L CA 0.445 55.091 54.840 -0.323 0.000 0.802 126 L CB -0.234 41.469 42.059 -0.594 0.000 0.947 126 L HN 0.119 nan 8.230 nan 0.000 0.453 127 K N 0.730 120.850 120.400 -0.467 0.000 2.059 127 K HA -0.217 4.104 4.320 0.001 0.000 0.212 127 K C -0.555 175.885 176.600 -0.266 0.000 1.050 127 K CA 1.905 58.032 56.287 -0.267 0.000 0.927 127 K CB -0.765 31.741 32.500 0.010 0.000 0.714 127 K HN 0.169 nan 8.250 nan 0.000 0.447 128 P HA -0.147 nan 4.420 nan 0.000 0.216 128 P C 0.719 177.713 177.300 -0.510 0.000 1.150 128 P CA 1.305 64.117 63.100 -0.481 0.000 0.837 128 P CB -0.026 31.267 31.700 -0.677 0.000 0.786 129 F N -0.274 119.544 119.950 -0.219 0.000 2.146 129 F HA -0.097 4.431 4.527 0.001 0.000 0.298 129 F C 2.478 178.132 175.800 -0.244 0.000 1.096 129 F CA 1.051 58.907 58.000 -0.240 0.000 1.275 129 F CB -1.388 37.448 39.000 -0.273 0.000 1.008 129 F HN -0.090 nan 8.300 nan 0.000 0.480 130 E N 0.632 120.778 120.200 -0.090 0.000 2.048 130 E HA -0.208 4.142 4.350 0.001 0.000 0.202 130 E C 2.145 178.718 176.600 -0.045 0.000 1.021 130 E CA 2.564 58.934 56.400 -0.049 0.000 0.825 130 E CB -0.765 28.969 29.700 0.055 0.000 0.756 130 E HN 0.264 nan 8.360 nan 0.000 0.454 131 T N 1.076 115.589 114.554 -0.068 0.000 2.635 131 T HA -0.205 4.146 4.350 0.001 0.000 0.267 131 T C 1.936 176.592 174.700 -0.073 0.000 1.040 131 T CA 1.789 63.849 62.100 -0.067 0.000 1.156 131 T CB -0.496 68.319 68.868 -0.089 0.000 0.863 131 T HN 0.129 nan 8.240 nan 0.000 0.430 132 L N 0.269 121.432 121.223 -0.099 0.000 2.013 132 L HA -0.129 4.212 4.340 0.001 0.000 0.212 132 L C 2.611 179.440 176.870 -0.069 0.000 1.073 132 L CA 1.278 56.072 54.840 -0.078 0.000 0.753 132 L CB -0.727 41.290 42.059 -0.070 0.000 0.890 132 L HN 0.252 nan 8.230 nan 0.000 0.432 133 L N -0.230 120.937 121.223 -0.093 0.000 1.989 133 L HA -0.261 4.080 4.340 0.001 0.000 0.211 133 L C 2.902 179.737 176.870 -0.059 0.000 1.071 133 L CA 1.814 56.592 54.840 -0.104 0.000 0.749 133 L CB -0.678 41.286 42.059 -0.159 0.000 0.890 133 L HN 0.445 nan 8.230 nan 0.000 0.431 134 S N -0.905 114.769 115.700 -0.043 0.000 2.462 134 S HA -0.262 4.209 4.470 0.001 0.000 0.243 134 S C 1.679 176.264 174.600 -0.025 0.000 1.003 134 S CA 1.377 59.562 58.200 -0.026 0.000 0.970 134 S CB -0.261 62.931 63.200 -0.015 0.000 0.762 134 S HN 0.550 nan 8.310 nan 0.000 0.510 135 Q N 0.289 120.072 119.800 -0.030 0.000 2.282 135 Q HA 0.326 4.667 4.340 0.001 0.000 0.206 135 Q C -0.225 175.764 176.000 -0.018 0.000 0.878 135 Q CA -0.132 55.657 55.803 -0.024 0.000 0.944 135 Q CB 0.283 29.005 28.738 -0.027 0.000 1.100 135 Q HN 0.558 nan 8.270 nan 0.000 0.509 136 N N 0.993 119.681 118.700 -0.020 0.000 2.564 136 N HA 0.030 4.771 4.740 0.001 0.000 0.248 136 N C -1.032 174.470 175.510 -0.014 0.000 0.986 136 N CA -0.095 52.949 53.050 -0.010 0.000 0.921 136 N CB 0.449 38.935 38.487 -0.002 0.000 1.136 136 N HN -0.102 nan 8.380 nan 0.000 0.509 137 Q N 2.401 122.195 119.800 -0.010 0.000 2.451 137 Q HA -0.187 4.154 4.340 0.001 0.000 0.305 137 Q C 0.877 176.863 176.000 -0.023 0.000 1.345 137 Q CA 1.171 56.965 55.803 -0.014 0.000 0.854 137 Q CB -2.104 26.624 28.738 -0.016 0.000 1.162 137 Q HN 1.103 nan 8.270 nan 0.000 0.440 138 G N -1.297 107.491 108.800 -0.020 0.000 2.200 138 G HA2 -0.202 3.759 3.960 0.001 0.000 0.268 138 G HA3 -0.202 3.759 3.960 0.001 0.000 0.268 138 G C 0.944 175.829 174.900 -0.025 0.000 0.986 138 G CA 1.356 46.444 45.100 -0.020 0.000 0.677 138 G HN 1.828 nan 8.290 nan 0.000 0.532 139 G N -1.316 107.464 108.800 -0.034 0.000 2.159 139 G HA2 -0.231 3.729 3.960 0.001 0.000 0.227 139 G HA3 -0.231 3.729 3.960 0.001 0.000 0.227 139 G C 0.757 175.632 174.900 -0.042 0.000 0.986 139 G CA 1.178 46.253 45.100 -0.041 0.000 0.651 139 G HN 0.861 nan 8.290 nan 0.000 0.523 140 K N 0.109 120.470 120.400 -0.064 0.000 2.393 140 K HA 0.172 4.493 4.320 0.001 0.000 0.193 140 K C 2.100 178.577 176.600 -0.204 0.000 1.026 140 K CA 1.286 57.516 56.287 -0.095 0.000 1.064 140 K CB 0.261 32.717 32.500 -0.074 0.000 0.833 140 K HN 0.617 nan 8.250 nan 0.000 0.521 141 T N -1.924 112.470 114.554 -0.267 0.000 2.638 141 T HA 0.314 4.665 4.350 0.001 0.000 0.169 141 T C 0.226 174.385 174.700 -0.901 0.000 0.790 141 T CA -0.354 61.359 62.100 -0.645 0.000 1.151 141 T CB 0.027 68.697 68.868 -0.331 0.000 2.581 141 T HN -0.117 nan 8.240 nan 0.000 0.391 142 F N -0.986 119.006 119.950 0.069 0.000 2.764 142 F HA 0.670 5.197 4.527 0.001 0.000 0.347 142 F C 0.973 176.807 175.800 0.055 0.000 1.151 142 F CA -1.367 56.703 58.000 0.117 0.000 1.021 142 F CB 0.906 39.916 39.000 0.016 0.000 1.438 142 F HN 0.196 nan 8.300 nan 0.000 0.516 143 I N 0.436 121.150 120.570 0.240 0.000 2.546 143 I HA 0.121 4.292 4.170 0.001 0.000 0.255 143 I C -0.227 175.906 176.117 0.026 0.000 1.163 143 I CA 1.074 62.385 61.300 0.018 0.000 1.457 143 I CB 0.083 38.054 38.000 -0.047 0.000 1.092 143 I HN 0.117 nan 8.210 nan 0.000 0.434 144 V N 1.161 121.113 119.914 0.063 0.000 2.612 144 V HA 0.714 4.834 4.120 0.001 0.000 0.301 144 V C 0.268 176.404 176.094 0.070 0.000 1.059 144 V CA -0.383 61.939 62.300 0.036 0.000 0.886 144 V CB 0.548 32.363 31.823 -0.013 0.000 1.007 144 V HN 0.533 nan 8.190 nan 0.000 0.426 145 G N 4.474 113.317 108.800 0.072 0.000 2.697 145 G HA2 -0.185 3.775 3.960 0.001 0.000 0.240 145 G HA3 -0.185 3.775 3.960 0.001 0.000 0.240 145 G C 0.052 175.050 174.900 0.164 0.000 1.346 145 G CA 0.326 45.476 45.100 0.084 0.000 0.887 145 G HN 0.663 nan 8.290 nan 0.000 0.569 146 D N 1.053 121.543 120.400 0.149 0.000 2.340 146 D HA 0.131 4.772 4.640 0.001 0.000 0.220 146 D C 1.173 177.651 176.300 0.296 0.000 1.039 146 D CA 0.983 55.119 54.000 0.227 0.000 0.866 146 D CB 0.371 41.248 40.800 0.128 0.000 0.913 146 D HN 0.502 nan 8.370 nan 0.000 0.523 147 Q N 0.194 120.025 119.800 0.052 0.000 2.394 147 Q HA 0.408 4.749 4.340 0.001 0.000 0.273 147 Q C -0.351 175.158 176.000 -0.818 0.000 1.089 147 Q CA -0.875 54.717 55.803 -0.353 0.000 0.812 147 Q CB 3.055 31.689 28.738 -0.172 0.000 1.353 147 Q HN 0.070 nan 8.270 nan 0.000 0.438 148 I N 1.794 121.530 120.570 -1.390 0.000 2.872 148 I HA -0.006 4.165 4.170 0.001 0.000 0.291 148 I C -0.185 175.665 176.117 -0.445 0.000 1.216 148 I CA 0.892 61.538 61.300 -1.091 0.000 1.424 148 I CB 0.463 37.933 38.000 -0.883 0.000 1.351 148 I HN 0.777 nan 8.210 nan 0.000 0.592 149 S N 5.056 120.560 115.700 -0.328 0.000 2.638 149 S HA 0.330 4.801 4.470 0.001 0.000 0.274 149 S C 0.537 175.046 174.600 -0.152 0.000 1.157 149 S CA -0.581 57.490 58.200 -0.215 0.000 0.826 149 S CB 1.031 64.049 63.200 -0.303 0.000 1.139 149 S HN 0.653 nan 8.310 nan 0.000 0.474 150 F N 0.766 120.671 119.950 -0.075 0.000 2.161 150 F HA 0.129 4.657 4.527 0.001 0.000 0.300 150 F C 2.390 178.178 175.800 -0.019 0.000 1.089 150 F CA 1.151 59.141 58.000 -0.017 0.000 1.282 150 F CB -1.316 37.563 39.000 -0.201 0.000 1.010 150 F HN 0.692 nan 8.300 nan 0.000 0.485 151 A N 0.868 123.216 122.820 -0.787 0.000 1.948 151 A HA -0.242 4.078 4.320 0.001 0.000 0.220 151 A C 2.060 179.521 177.584 -0.204 0.000 1.177 151 A CA 2.138 53.892 52.037 -0.471 0.000 0.636 151 A CB -1.181 17.483 19.000 -0.559 0.000 0.815 151 A HN 0.550 nan 8.150 nan 0.000 0.449 152 D N -1.324 118.951 120.400 -0.207 0.000 2.104 152 D HA -0.178 4.463 4.640 0.001 0.000 0.194 152 D C 1.735 177.924 176.300 -0.184 0.000 0.994 152 D CA 1.662 55.571 54.000 -0.151 0.000 0.830 152 D CB -0.300 40.322 40.800 -0.298 0.000 0.959 152 D HN 0.650 nan 8.370 nan 0.000 0.452 153 Y N 0.859 121.118 120.300 -0.068 0.000 2.242 153 Y HA -0.120 4.431 4.550 0.001 0.000 0.291 153 Y C 2.268 178.135 175.900 -0.056 0.000 1.137 153 Y CA 0.775 58.834 58.100 -0.069 0.000 1.181 153 Y CB -0.501 37.901 38.460 -0.096 0.000 0.989 153 Y HN -0.066 nan 8.280 nan 0.000 0.527 154 N N 0.308 119.056 118.700 0.081 0.000 2.244 154 N HA -0.127 4.613 4.740 0.001 0.000 0.183 154 N C 1.693 177.167 175.510 -0.061 0.000 1.016 154 N CA 0.747 53.806 53.050 0.014 0.000 0.866 154 N CB -0.274 38.226 38.487 0.022 0.000 0.980 154 N HN 0.333 nan 8.380 nan 0.000 0.430 155 L N -0.060 121.105 121.223 -0.097 0.000 2.095 155 L HA 0.134 4.474 4.340 0.001 0.000 0.204 155 L C 1.913 178.731 176.870 -0.088 0.000 1.080 155 L CA 1.098 55.817 54.840 -0.201 0.000 0.759 155 L CB -0.916 40.992 42.059 -0.252 0.000 0.914 155 L HN 0.142 nan 8.230 nan 0.000 0.439 156 L N -0.067 121.161 121.223 0.008 0.000 2.127 156 L HA -0.224 4.117 4.340 0.001 0.000 0.211 156 L C 1.987 178.868 176.870 0.018 0.000 1.089 156 L CA 2.284 57.132 54.840 0.013 0.000 0.757 156 L CB -0.806 41.217 42.059 -0.060 0.000 0.899 156 L HN 0.555 nan 8.230 nan 0.000 0.434 157 D N -1.376 119.036 120.400 0.020 0.000 2.120 157 D HA -0.204 4.436 4.640 0.001 0.000 0.202 157 D C 2.153 178.450 176.300 -0.004 0.000 0.972 157 D CA 0.982 55.006 54.000 0.040 0.000 0.837 157 D CB -0.096 40.734 40.800 0.050 0.000 0.989 157 D HN 0.243 nan 8.370 nan 0.000 0.469 158 L N 0.275 121.473 121.223 -0.043 0.000 2.089 158 L HA -0.173 4.168 4.340 0.001 0.000 0.213 158 L C 2.030 178.929 176.870 0.049 0.000 1.079 158 L CA 1.577 56.396 54.840 -0.036 0.000 0.758 158 L CB -0.359 41.617 42.059 -0.138 0.000 0.891 158 L HN 0.240 nan 8.230 nan 0.000 0.433 159 L N -2.115 119.105 121.223 -0.004 0.000 2.131 159 L HA -0.156 4.185 4.340 0.001 0.000 0.206 159 L C 2.360 179.283 176.870 0.087 0.000 1.087 159 L CA 0.659 55.521 54.840 0.037 0.000 0.767 159 L CB -0.474 41.600 42.059 0.024 0.000 0.917 159 L HN 0.240 nan 8.230 nan 0.000 0.441 160 L N 0.425 121.688 121.223 0.066 0.000 1.994 160 L HA -0.223 4.118 4.340 0.001 0.000 0.208 160 L C 2.580 179.487 176.870 0.061 0.000 1.071 160 L CA 1.632 56.519 54.840 0.078 0.000 0.745 160 L CB -0.582 41.539 42.059 0.103 0.000 0.892 160 L HN 0.335 nan 8.230 nan 0.000 0.431 161 I N -2.937 117.628 120.570 -0.008 0.000 2.676 161 I HA -0.229 3.942 4.170 0.001 0.000 0.259 161 I C 2.053 178.093 176.117 -0.128 0.000 1.194 161 I CA 1.463 62.697 61.300 -0.110 0.000 1.473 161 I CB -0.636 37.160 38.000 -0.339 0.000 1.096 161 I HN 0.260 nan 8.210 nan 0.000 0.443 162 H N 1.234 120.291 119.070 -0.022 0.000 2.502 162 H HA 0.053 4.610 4.556 0.001 0.000 0.283 162 H C 1.989 177.382 175.328 0.109 0.000 1.015 162 H CA 1.028 57.128 56.048 0.087 0.000 1.298 162 H CB 0.130 29.940 29.762 0.081 0.000 1.411 162 H HN 0.336 nan 8.280 nan 0.000 0.556 163 E N 0.144 120.446 120.200 0.169 0.000 2.274 163 E HA -0.070 4.281 4.350 0.001 0.000 0.194 163 E C 2.129 178.798 176.600 0.115 0.000 0.996 163 E CA 0.365 56.846 56.400 0.136 0.000 0.840 163 E CB 0.173 29.939 29.700 0.110 0.000 0.772 163 E HN 0.306 nan 8.360 nan 0.000 0.491 164 V N 1.045 121.019 119.914 0.102 0.000 2.346 164 V HA -0.185 3.936 4.120 0.001 0.000 0.244 164 V C 2.398 178.562 176.094 0.115 0.000 1.037 164 V CA 1.027 63.383 62.300 0.093 0.000 1.029 164 V CB -0.409 31.460 31.823 0.077 0.000 0.663 164 V HN 0.173 nan 8.190 nan 0.000 0.454 165 L N 0.633 121.937 121.223 0.135 0.000 2.083 165 L HA 0.095 4.435 4.340 0.001 0.000 0.209 165 L C 1.198 178.159 176.870 0.153 0.000 1.083 165 L CA 2.168 57.105 54.840 0.161 0.000 0.752 165 L CB -0.338 41.822 42.059 0.168 0.000 0.899 165 L HN 0.267 nan 8.230 nan 0.000 0.433 166 A N -0.791 122.128 122.820 0.164 0.000 3.156 166 A HA 0.559 4.880 4.320 0.001 0.000 0.311 166 A C -2.563 175.105 177.584 0.139 0.000 1.129 166 A CA -1.005 51.125 52.037 0.155 0.000 0.809 166 A CB -0.269 18.849 19.000 0.197 0.000 1.257 166 A HN 0.064 nan 8.150 nan 0.000 0.491 167 P HA 0.218 nan 4.420 nan 0.000 0.260 167 P C 1.261 178.615 177.300 0.090 0.000 1.172 167 P CA 2.491 65.647 63.100 0.094 0.000 0.760 167 P CB 0.632 32.377 31.700 0.075 0.000 0.773 168 G N 2.698 111.553 108.800 0.092 0.000 2.176 168 G HA2 -0.373 3.588 3.960 0.001 0.000 0.253 168 G HA3 -0.373 3.588 3.960 0.001 0.000 0.253 168 G C 1.160 176.125 174.900 0.109 0.000 0.979 168 G CA 0.141 45.292 45.100 0.085 0.000 0.641 168 G HN 0.706 nan 8.290 nan 0.000 0.530 169 C N -0.134 119.251 119.300 0.143 0.000 2.413 169 C HA 0.408 4.869 4.460 0.001 0.000 0.292 169 C C 2.239 177.390 174.990 0.268 0.000 1.435 169 C CA 1.143 60.276 59.018 0.191 0.000 1.791 169 C CB -1.167 26.698 27.740 0.209 0.000 1.784 169 C HN 0.483 nan 8.230 nan 0.000 0.548 170 L N 0.045 121.405 121.223 0.228 0.000 2.766 170 L HA 0.194 4.535 4.340 0.001 0.000 0.242 170 L C 2.000 178.993 176.870 0.205 0.000 1.136 170 L CA 0.442 55.462 54.840 0.300 0.000 0.933 170 L CB -0.573 41.608 42.059 0.202 0.000 1.241 170 L HN 0.179 nan 8.230 nan 0.000 0.522 171 D N 1.811 122.278 120.400 0.111 0.000 2.158 171 D HA -0.202 4.439 4.640 0.001 0.000 0.197 171 D C 2.090 178.360 176.300 -0.049 0.000 0.995 171 D CA 1.564 55.585 54.000 0.035 0.000 0.846 171 D CB 0.353 41.163 40.800 0.017 0.000 0.941 171 D HN 0.277 nan 8.370 nan 0.000 0.456 172 A N -1.153 121.560 122.820 -0.178 0.000 2.206 172 A HA 0.074 4.395 4.320 0.001 0.000 0.211 172 A C 0.139 177.374 177.584 -0.582 0.000 1.158 172 A CA 0.215 51.980 52.037 -0.454 0.000 0.761 172 A CB -0.290 18.292 19.000 -0.696 0.000 0.801 172 A HN 0.196 nan 8.150 nan 0.000 0.473 173 F N -0.186 119.769 119.950 0.009 0.000 2.451 173 F HA 0.329 4.857 4.527 0.002 0.000 0.367 173 F C -1.678 174.126 175.800 0.007 0.000 1.100 173 F CA -2.408 55.595 58.000 0.005 0.000 1.171 173 F CB 1.361 40.367 39.000 0.009 0.000 1.405 173 F HN -0.014 nan 8.300 nan 0.000 0.482 174 P HA -0.191 nan 4.420 nan 0.000 0.215 174 P C 1.669 179.021 177.300 0.086 0.000 1.153 174 P CA 1.567 64.713 63.100 0.076 0.000 0.853 174 P CB 0.596 32.318 31.700 0.038 0.000 0.788 175 L N -1.227 120.048 121.223 0.087 0.000 2.027 175 L HA -0.106 4.235 4.340 0.001 0.000 0.206 175 L C 2.854 179.761 176.870 0.061 0.000 1.074 175 L CA 1.156 56.027 54.840 0.051 0.000 0.745 175 L CB -1.047 41.019 42.059 0.012 0.000 0.898 175 L HN -0.123 nan 8.230 nan 0.000 0.433 176 L N -0.975 120.287 121.223 0.065 0.000 2.131 176 L HA -0.203 4.137 4.340 0.001 0.000 0.210 176 L C 2.801 179.762 176.870 0.153 0.000 1.092 176 L CA 1.080 55.958 54.840 0.063 0.000 0.759 176 L CB -0.470 41.597 42.059 0.015 0.000 0.903 176 L HN 0.240 nan 8.230 nan 0.000 0.435 177 S N -0.388 115.396 115.700 0.139 0.000 2.362 177 S HA -0.079 4.392 4.470 0.001 0.000 0.221 177 S C 2.170 176.829 174.600 0.097 0.000 1.032 177 S CA 1.028 59.299 58.200 0.119 0.000 0.973 177 S CB -0.039 63.225 63.200 0.108 0.000 0.849 177 S HN 0.410 nan 8.310 nan 0.000 0.465 178 A N 0.243 123.116 122.820 0.089 0.000 1.902 178 A HA -0.079 4.242 4.320 0.001 0.000 0.217 178 A C 2.009 179.641 177.584 0.080 0.000 1.181 178 A CA 1.780 53.855 52.037 0.064 0.000 0.623 178 A CB -1.270 17.757 19.000 0.046 0.000 0.818 178 A HN 0.742 nan 8.150 nan 0.000 0.443 179 Y N 0.741 121.020 120.300 -0.035 0.000 2.151 179 Y HA -0.238 4.312 4.550 0.001 0.000 0.284 179 Y C 2.371 178.244 175.900 -0.045 0.000 1.166 179 Y CA 2.020 60.086 58.100 -0.056 0.000 1.163 179 Y CB -0.399 38.028 38.460 -0.054 0.000 0.974 179 Y HN 0.081 nan 8.280 nan 0.000 0.511 180 V N -0.077 119.886 119.914 0.083 0.000 2.255 180 V HA -0.318 3.803 4.120 0.001 0.000 0.247 180 V C 2.627 178.683 176.094 -0.064 0.000 1.051 180 V CA 2.114 64.406 62.300 -0.013 0.000 1.018 180 V CB -1.610 30.248 31.823 0.059 0.000 0.641 180 V HN 0.621 nan 8.190 nan 0.000 0.445 181 G N -0.551 108.234 108.800 -0.025 0.000 2.422 181 G HA2 -0.299 3.662 3.960 0.001 0.000 0.218 181 G HA3 -0.299 3.662 3.960 0.001 0.000 0.218 181 G C 1.725 176.588 174.900 -0.062 0.000 1.146 181 G CA 0.995 46.076 45.100 -0.032 0.000 0.769 181 G HN 0.487 nan 8.290 nan 0.000 0.547 182 R N -0.655 119.790 120.500 -0.091 0.000 2.075 182 R HA 0.119 4.460 4.340 0.001 0.000 0.226 182 R C 2.325 178.538 176.300 -0.144 0.000 1.114 182 R CA 0.650 56.685 56.100 -0.109 0.000 0.972 182 R CB -0.308 29.921 30.300 -0.118 0.000 0.869 182 R HN 0.276 nan 8.270 nan 0.000 0.437 183 L N 0.779 121.856 121.223 -0.243 0.000 2.027 183 L HA -0.044 4.297 4.340 0.001 0.000 0.206 183 L C 2.329 179.121 176.870 -0.129 0.000 1.074 183 L CA 1.671 56.367 54.840 -0.240 0.000 0.745 183 L CB -0.504 41.289 42.059 -0.444 0.000 0.898 183 L HN 0.117 nan 8.230 nan 0.000 0.433 184 S N -0.551 115.083 115.700 -0.111 0.000 2.419 184 S HA -0.150 4.321 4.470 0.001 0.000 0.235 184 S C 1.935 176.514 174.600 -0.035 0.000 1.019 184 S CA 1.015 59.180 58.200 -0.059 0.000 0.982 184 S CB -0.382 62.788 63.200 -0.049 0.000 0.789 184 S HN 0.491 nan 8.310 nan 0.000 0.490 185 A N 1.086 123.883 122.820 -0.039 0.000 2.218 185 A HA 0.166 4.487 4.320 0.001 0.000 0.209 185 A C 0.864 178.443 177.584 -0.009 0.000 1.168 185 A CA -0.154 51.870 52.037 -0.022 0.000 0.804 185 A CB -0.079 18.907 19.000 -0.025 0.000 0.834 185 A HN 0.358 nan 8.150 nan 0.000 0.482 186 R N 0.575 121.071 120.500 -0.007 0.000 2.484 186 R HA 0.141 4.482 4.340 0.001 0.000 0.293 186 R C -1.785 174.533 176.300 0.030 0.000 1.023 186 R CA -1.127 54.983 56.100 0.018 0.000 1.037 186 R CB 0.152 30.472 30.300 0.033 0.000 0.951 186 R HN 0.144 nan 8.270 nan 0.000 0.418 187 P HA -0.205 nan 4.420 nan 0.000 0.216 187 P C 0.436 177.765 177.300 0.048 0.000 1.153 187 P CA 1.423 64.543 63.100 0.034 0.000 0.858 187 P CB 0.223 31.942 31.700 0.030 0.000 0.789 188 K N -1.317 119.116 120.400 0.056 0.000 2.211 188 K HA -0.073 4.248 4.320 0.001 0.000 0.203 188 K C 1.877 178.537 176.600 0.100 0.000 1.050 188 K CA 0.682 57.012 56.287 0.071 0.000 0.945 188 K CB -0.545 31.991 32.500 0.060 0.000 0.732 188 K HN 0.053 nan 8.250 nan 0.000 0.451 189 L N 1.460 122.739 121.223 0.093 0.000 2.162 189 L HA -0.043 4.298 4.340 0.001 0.000 0.205 189 L C 2.098 179.024 176.870 0.095 0.000 1.086 189 L CA 1.579 56.493 54.840 0.123 0.000 0.778 189 L CB -0.297 41.825 42.059 0.106 0.000 0.928 189 L HN -0.043 nan 8.230 nan 0.000 0.446 190 K N -0.211 120.217 120.400 0.047 0.000 2.089 190 K HA -0.245 4.076 4.320 0.001 0.000 0.210 190 K C 1.914 178.523 176.600 0.015 0.000 1.048 190 K CA 1.807 58.102 56.287 0.014 0.000 0.926 190 K CB -0.258 32.250 32.500 0.013 0.000 0.714 190 K HN 0.421 nan 8.250 nan 0.000 0.448 191 A N 0.594 123.446 122.820 0.053 0.000 1.873 191 A HA -0.131 4.190 4.320 0.001 0.000 0.215 191 A C 2.038 179.669 177.584 0.078 0.000 1.186 191 A CA 1.369 53.442 52.037 0.060 0.000 0.616 191 A CB -0.861 18.186 19.000 0.078 0.000 0.823 191 A HN 0.549 nan 8.150 nan 0.000 0.442 192 F N 0.721 120.661 119.950 -0.016 0.000 2.134 192 F HA -0.097 4.430 4.527 0.001 0.000 0.299 192 F C 1.801 177.541 175.800 -0.100 0.000 1.097 192 F CA 1.585 59.582 58.000 -0.006 0.000 1.264 192 F CB -0.252 38.770 39.000 0.036 0.000 1.001 192 F HN 0.118 nan 8.300 nan 0.000 0.479 193 L N -0.182 120.874 121.223 -0.278 0.000 2.275 193 L HA -0.106 4.235 4.340 0.001 0.000 0.215 193 L C 2.468 179.129 176.870 -0.348 0.000 1.119 193 L CA 0.931 55.392 54.840 -0.632 0.000 0.790 193 L CB -0.946 40.868 42.059 -0.409 0.000 0.919 193 L HN 0.288 nan 8.230 nan 0.000 0.443 194 A N -0.582 122.137 122.820 -0.169 0.000 2.195 194 A HA 0.051 4.372 4.320 0.001 0.000 0.210 194 A C 1.376 178.923 177.584 -0.060 0.000 1.165 194 A CA 0.329 52.323 52.037 -0.070 0.000 0.806 194 A CB -0.154 18.825 19.000 -0.034 0.000 0.847 194 A HN 0.401 nan 8.150 nan 0.000 0.482 195 S N -0.060 115.573 115.700 -0.112 0.000 2.579 195 S HA 0.268 4.739 4.470 0.001 0.000 0.275 195 S C -1.582 172.984 174.600 -0.056 0.000 1.345 195 S CA -0.644 57.511 58.200 -0.075 0.000 1.031 195 S CB 0.653 63.812 63.200 -0.069 0.000 0.892 195 S HN 0.069 nan 8.310 nan 0.000 0.529 196 P HA -0.122 nan 4.420 nan 0.000 0.216 196 P C 1.361 178.648 177.300 -0.021 0.000 1.150 196 P CA 1.288 64.376 63.100 -0.019 0.000 0.843 196 P CB -0.004 31.688 31.700 -0.014 0.000 0.787 197 E N -1.926 118.261 120.200 -0.022 0.000 2.114 197 E HA -0.262 4.089 4.350 0.001 0.000 0.199 197 E C 1.882 178.493 176.600 0.018 0.000 1.008 197 E CA 1.321 57.731 56.400 0.017 0.000 0.810 197 E CB -0.406 29.333 29.700 0.065 0.000 0.739 197 E HN 0.309 nan 8.360 nan 0.000 0.456 198 Y N -0.420 119.710 120.300 -0.282 0.000 2.262 198 Y HA -0.065 4.486 4.550 0.002 0.000 0.295 198 Y C 2.014 177.827 175.900 -0.145 0.000 1.121 198 Y CA 0.766 58.688 58.100 -0.298 0.000 1.144 198 Y CB 0.014 38.066 38.460 -0.680 0.000 1.043 198 Y HN -0.173 nan 8.280 nan 0.000 0.528 199 V N 1.090 121.011 119.914 0.013 0.000 2.427 199 V HA -0.238 3.883 4.120 0.001 0.000 0.248 199 V C 1.177 177.226 176.094 -0.075 0.000 1.051 199 V CA 1.942 64.237 62.300 -0.009 0.000 1.048 199 V CB -0.586 31.265 31.823 0.047 0.000 0.666 199 V HN 0.426 nan 8.190 nan 0.000 0.456 200 N N 0.100 118.766 118.700 -0.058 0.000 2.383 200 N HA 0.183 4.924 4.740 0.001 0.000 0.192 200 N C 0.119 175.596 175.510 -0.055 0.000 1.141 200 N CA 0.276 53.298 53.050 -0.046 0.000 0.851 200 N CB -0.038 38.435 38.487 -0.023 0.000 0.976 200 N HN 0.404 nan 8.380 nan 0.000 0.465 201 L N 1.711 122.878 121.223 -0.094 0.000 2.343 201 L HA 0.455 4.796 4.340 0.001 0.000 0.275 201 L C -1.936 174.866 176.870 -0.113 0.000 1.056 201 L CA -1.877 52.914 54.840 -0.082 0.000 0.804 201 L CB 1.217 43.241 42.059 -0.057 0.000 1.203 201 L HN -0.141 nan 8.230 nan 0.000 0.440 202 P HA 0.163 nan 4.420 nan 0.000 0.274 202 P C 0.779 178.039 177.300 -0.065 0.000 1.246 202 P CA -0.288 62.769 63.100 -0.071 0.000 0.795 202 P CB 1.401 33.066 31.700 -0.058 0.000 1.006 203 I N -0.321 120.220 120.570 -0.047 0.000 2.202 203 I HA -0.136 4.035 4.170 0.001 0.000 0.242 203 I C 1.244 177.386 176.117 0.043 0.000 1.091 203 I CA 1.442 62.741 61.300 -0.001 0.000 1.368 203 I CB -0.316 37.706 38.000 0.036 0.000 1.058 203 I HN 0.376 nan 8.210 nan 0.000 0.410 204 N N -0.399 118.307 118.700 0.010 0.000 2.701 204 N HA 0.255 4.995 4.740 0.001 0.000 0.290 204 N C 0.636 176.101 175.510 -0.074 0.000 1.338 204 N CA -0.032 53.011 53.050 -0.012 0.000 0.799 204 N CB 1.012 39.483 38.487 -0.026 0.000 1.491 204 N HN -0.013 nan 8.380 nan 0.000 0.540 205 G N -0.135 108.593 108.800 -0.119 0.000 2.551 205 G HA2 -0.156 3.805 3.960 0.001 0.000 0.216 205 G HA3 -0.156 3.805 3.960 0.001 0.000 0.216 205 G C 0.778 175.589 174.900 -0.148 0.000 1.137 205 G CA 0.273 45.274 45.100 -0.166 0.000 0.798 205 G HN 0.640 nan 8.290 nan 0.000 0.536 206 N N -0.321 118.294 118.700 -0.142 0.000 2.268 206 N HA 0.234 4.975 4.740 0.001 0.000 0.204 206 N C 1.431 176.853 175.510 -0.147 0.000 1.124 206 N CA 0.317 53.283 53.050 -0.140 0.000 0.838 206 N CB 0.072 38.472 38.487 -0.144 0.000 0.994 206 N HN 0.330 nan 8.380 nan 0.000 0.489 207 G N -0.284 108.432 108.800 -0.139 0.000 2.179 207 G HA2 -0.315 3.646 3.960 0.001 0.000 0.260 207 G HA3 -0.315 3.646 3.960 0.001 0.000 0.260 207 G C -0.178 174.609 174.900 -0.188 0.000 0.977 207 G CA 0.407 45.425 45.100 -0.136 0.000 0.641 207 G HN 0.495 nan 8.290 nan 0.000 0.533 208 K N 0.359 120.605 120.400 -0.257 0.000 2.095 208 K HA 0.686 5.007 4.320 0.001 0.000 0.252 208 K C 0.508 176.937 176.600 -0.286 0.000 0.977 208 K CA -0.208 55.829 56.287 -0.417 0.000 0.900 208 K CB 1.123 33.205 32.500 -0.697 0.000 1.060 208 K HN 0.659 nan 8.250 nan 0.000 0.449 209 Q N 0.000 119.644 119.800 -0.259 0.000 2.315 209 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 209 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 209 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481