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 2o5i_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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N -1.137 120.090 121.223 0.006 0.000 2.691 2 L HA 0.347 4.687 4.340 0.000 0.000 0.185 2 L C 1.050 177.925 176.870 0.008 0.000 1.081 2 L CA 0.284 55.128 54.840 0.007 0.000 0.865 2 L CB -0.116 41.947 42.059 0.005 0.000 1.370 2 L HN 0.919 nan 8.230 nan 0.000 0.488 3 D N -0.142 120.263 120.400 0.007 0.000 1.989 3 D HA -0.167 4.473 4.640 0.000 0.000 0.259 3 D C 2.045 178.351 176.300 0.011 0.000 0.992 3 D CA 1.637 55.642 54.000 0.008 0.000 0.912 3 D CB 0.041 40.845 40.800 0.007 0.000 1.083 3 D HN -0.006 nan 8.370 nan 0.000 0.441 4 S N -1.861 113.846 115.700 0.011 0.000 2.436 4 S HA 0.011 4.481 4.470 0.000 0.000 0.228 4 S C 1.695 176.305 174.600 0.017 0.000 1.014 4 S CA 0.745 58.954 58.200 0.015 0.000 0.950 4 S CB -0.172 63.037 63.200 0.015 0.000 0.784 4 S HN 0.090 nan 8.310 nan 0.000 0.504 5 K N 0.985 121.393 120.400 0.014 0.000 2.166 5 K HA 0.270 4.590 4.320 0.000 0.000 0.201 5 K C 1.769 178.377 176.600 0.015 0.000 1.052 5 K CA 0.381 56.676 56.287 0.014 0.000 0.969 5 K CB -0.594 31.911 32.500 0.009 0.000 0.761 5 K HN 0.234 nan 8.250 nan 0.000 0.459 6 L N 1.561 122.792 121.223 0.013 0.000 2.079 6 L HA -0.087 4.253 4.340 0.000 0.000 0.210 6 L C 0.665 177.546 176.870 0.019 0.000 1.081 6 L CA 1.677 56.526 54.840 0.015 0.000 0.752 6 L CB -0.316 41.750 42.059 0.012 0.000 0.896 6 L HN -0.032 nan 8.230 nan 0.000 0.433 7 K N 0.901 121.313 120.400 0.019 0.000 2.034 7 K HA 0.278 4.598 4.320 0.000 0.000 0.225 7 K C -0.704 175.914 176.600 0.030 0.000 1.190 7 K CA 0.282 56.583 56.287 0.023 0.000 1.152 7 K CB -0.520 31.993 32.500 0.021 0.000 1.300 7 K HN 0.381 nan 8.250 nan 0.000 0.268 8 A N 4.143 126.982 122.820 0.033 0.000 2.380 8 A HA 0.522 4.842 4.320 0.000 0.000 0.315 8 A C -2.604 175.010 177.584 0.050 0.000 1.101 8 A CA -1.813 50.246 52.037 0.038 0.000 0.771 8 A CB 0.933 19.950 19.000 0.029 0.000 1.287 8 A HN 0.399 nan 8.150 nan 0.000 0.436 9 P HA 0.089 nan 4.420 nan 0.000 0.253 9 P C -0.427 176.934 177.300 0.102 0.000 1.170 9 P CA 0.385 63.533 63.100 0.079 0.000 0.806 9 P CB 0.120 31.864 31.700 0.074 0.000 0.775 10 V N 6.276 126.248 119.914 0.096 0.000 2.359 10 V HA -0.045 4.075 4.120 0.000 0.000 0.248 10 V C 0.539 176.722 176.094 0.148 0.000 1.091 10 V CA -0.039 62.320 62.300 0.098 0.000 1.103 10 V CB -1.400 30.456 31.823 0.055 0.000 1.176 10 V HN 0.390 nan 8.190 nan 0.000 0.488 11 F N 6.107 126.063 119.950 0.011 0.000 2.462 11 F HA 0.409 4.937 4.527 0.000 0.000 0.360 11 F C 0.801 176.618 175.800 0.029 0.000 1.134 11 F CA -0.286 57.723 58.000 0.015 0.000 1.148 11 F CB 0.417 39.411 39.000 -0.011 0.000 1.147 11 F HN 0.528 nan 8.300 nan 0.000 0.550 12 T N 4.382 118.727 114.554 -0.349 0.000 2.895 12 T HA 0.767 5.117 4.350 0.000 0.000 0.283 12 T C -1.047 173.361 174.700 -0.487 0.000 1.014 12 T CA -0.660 61.223 62.100 -0.361 0.000 1.037 12 T CB 1.493 70.267 68.868 -0.156 0.000 1.006 12 T HN 0.346 nan 8.240 nan 0.000 0.468 13 V N 3.758 123.448 119.914 -0.374 0.000 2.735 13 V HA 0.658 4.779 4.120 0.000 0.000 0.310 13 V C -0.369 175.610 176.094 -0.191 0.000 1.061 13 V CA -1.042 61.121 62.300 -0.228 0.000 0.913 13 V CB 2.168 33.908 31.823 -0.138 0.000 1.005 13 V HN 0.951 nan 8.190 nan 0.000 0.428 14 R N 1.850 122.190 120.500 -0.266 0.000 2.545 14 R HA 0.533 4.873 4.340 0.000 0.000 0.289 14 R C -0.873 175.212 176.300 -0.358 0.000 1.327 14 R CA -0.324 55.613 56.100 -0.272 0.000 1.040 14 R CB 1.887 32.017 30.300 -0.284 0.000 1.176 14 R HN 0.687 nan 8.270 nan 0.000 0.518 15 T N 1.168 115.587 114.554 -0.225 0.000 2.841 15 T HA 0.241 4.591 4.350 0.000 0.000 0.285 15 T C -1.013 173.627 174.700 -0.099 0.000 0.991 15 T CA -0.535 61.443 62.100 -0.204 0.000 0.966 15 T CB 1.404 70.215 68.868 -0.096 0.000 0.962 15 T HN 0.228 nan 8.240 nan 0.000 0.438 16 Q N 2.837 122.593 119.800 -0.074 0.000 2.333 16 Q HA 0.573 4.913 4.340 0.000 0.000 0.268 16 Q C 0.632 176.660 176.000 0.047 0.000 1.007 16 Q CA 0.646 56.448 55.803 -0.002 0.000 0.810 16 Q CB 1.175 29.924 28.738 0.019 0.000 1.264 16 Q HN 1.281 nan 8.270 nan 0.000 0.452 17 G N 3.466 112.292 108.800 0.044 0.000 2.645 17 G HA2 -0.309 3.652 3.960 0.000 0.000 0.246 17 G HA3 -0.309 3.652 3.960 0.000 0.000 0.246 17 G C 0.090 175.030 174.900 0.067 0.000 1.322 17 G CA 0.114 45.249 45.100 0.060 0.000 0.898 17 G HN 0.726 nan 8.290 nan 0.000 0.573 18 R N 0.074 120.621 120.500 0.078 0.000 2.432 18 R HA 0.298 4.638 4.340 0.000 0.000 0.260 18 R C 1.455 177.824 176.300 0.114 0.000 0.935 18 R CA 0.780 56.931 56.100 0.086 0.000 1.080 18 R CB 0.537 30.878 30.300 0.068 0.000 1.155 18 R HN 0.501 nan 8.270 nan 0.000 0.531 19 E N 0.553 120.839 120.200 0.142 0.000 2.065 19 E HA 0.067 4.417 4.350 0.000 0.000 0.191 19 E C -0.160 176.609 176.600 0.282 0.000 0.960 19 E CA 0.690 57.213 56.400 0.206 0.000 0.824 19 E CB 0.163 29.988 29.700 0.208 0.000 0.793 19 E HN 0.213 nan 8.360 nan 0.000 0.459 20 Y N -0.307 120.021 120.300 0.048 0.000 2.387 20 Y HA 0.578 5.128 4.550 0.000 0.000 0.330 20 Y C -0.346 175.409 175.900 -0.241 0.000 1.133 20 Y CA -0.884 57.123 58.100 -0.156 0.000 1.152 20 Y CB 1.657 40.051 38.460 -0.110 0.000 1.215 20 Y HN 0.058 nan 8.280 nan 0.000 0.466 21 G N 4.732 113.275 108.800 -0.428 0.000 2.267 21 G HA2 0.212 4.172 3.960 0.000 0.000 0.285 21 G HA3 0.212 4.172 3.960 0.000 0.000 0.285 21 G C -1.990 172.111 174.900 -1.333 0.000 1.323 21 G CA -0.635 43.978 45.100 -0.812 0.000 1.306 21 G HN 0.628 nan 8.290 nan 0.000 0.617 22 E N 0.759 120.185 120.200 -1.290 0.000 2.301 22 E HA 0.659 5.009 4.350 0.000 0.000 0.275 22 E C -1.026 174.962 176.600 -1.020 0.000 1.030 22 E CA -0.328 55.469 56.400 -1.005 0.000 0.852 22 E CB 1.118 30.396 29.700 -0.704 0.000 1.060 22 E HN 0.273 nan 8.360 nan 0.000 0.401 23 F N 2.369 122.229 119.950 -0.150 0.000 2.659 23 F HA 0.289 4.816 4.527 0.000 0.000 0.342 23 F C -0.716 175.060 175.800 -0.039 0.000 1.168 23 F CA -0.850 57.090 58.000 -0.099 0.000 1.003 23 F CB 1.001 40.035 39.000 0.056 0.000 1.267 23 F HN 0.115 nan 8.300 nan 0.000 0.463 24 V N 4.680 124.635 119.914 0.069 0.000 2.481 24 V HA 0.580 4.700 4.120 0.000 0.000 0.286 24 V C -0.630 175.534 176.094 0.116 0.000 1.042 24 V CA -0.703 61.635 62.300 0.064 0.000 0.928 24 V CB 1.978 33.797 31.823 -0.007 0.000 0.986 24 V HN 0.591 nan 8.190 nan 0.000 0.462 25 L N 5.084 126.393 121.223 0.143 0.000 2.541 25 L HA 0.717 5.057 4.340 0.000 0.000 0.266 25 L C -0.828 176.112 176.870 0.118 0.000 0.966 25 L CA 0.186 55.126 54.840 0.166 0.000 0.871 25 L CB 1.325 43.511 42.059 0.211 0.000 1.232 25 L HN 0.838 nan 8.230 nan 0.000 0.408 26 E N 5.285 125.542 120.200 0.096 0.000 2.412 26 E HA 0.601 4.951 4.350 0.000 0.000 0.279 26 E C -3.173 173.466 176.600 0.065 0.000 0.984 26 E CA -1.920 54.526 56.400 0.077 0.000 0.788 26 E CB 2.630 32.367 29.700 0.061 0.000 1.277 26 E HN 0.265 nan 8.360 nan 0.000 0.455 27 P HA 0.488 nan 4.420 nan 0.000 0.278 27 P C -0.809 176.538 177.300 0.077 0.000 1.266 27 P CA -0.447 62.687 63.100 0.057 0.000 0.807 27 P CB 0.779 32.502 31.700 0.038 0.000 1.094 28 L N 0.608 121.880 121.223 0.081 0.000 2.371 28 L HA 0.332 4.672 4.340 0.000 0.000 0.262 28 L C 0.948 177.843 176.870 0.043 0.000 1.006 28 L CA -0.891 54.026 54.840 0.129 0.000 0.818 28 L CB 1.924 44.095 42.059 0.187 0.000 1.354 28 L HN 0.318 nan 8.230 nan 0.000 0.415 29 E N 0.843 121.036 120.200 -0.011 0.000 4.472 29 E HA -0.006 4.344 4.350 0.000 0.000 0.578 29 E C -0.118 176.245 176.600 -0.396 0.000 0.804 29 E CA 0.093 56.326 56.400 -0.279 0.000 3.893 29 E CB 0.208 29.618 29.700 -0.482 0.000 2.177 29 E HN 0.269 nan 8.360 nan 0.000 0.334 30 R N -0.660 119.482 120.500 -0.597 0.000 2.265 30 R HA 0.334 4.674 4.340 0.000 0.000 0.319 30 R C 0.153 176.221 176.300 -0.387 0.000 1.006 30 R CA 0.665 56.540 56.100 -0.374 0.000 0.880 30 R CB 0.497 30.643 30.300 -0.257 0.000 1.077 30 R HN 0.573 nan 8.270 nan 0.000 0.454 31 G N 4.022 112.747 108.800 -0.124 0.000 2.305 31 G HA2 -0.293 3.667 3.960 0.000 0.000 0.287 31 G HA3 -0.293 3.667 3.960 0.000 0.000 0.287 31 G C 0.343 175.380 174.900 0.229 0.000 1.036 31 G CA 0.721 45.843 45.100 0.036 0.000 0.887 31 G HN 0.681 nan 8.290 nan 0.000 0.505 32 F N -0.491 119.478 119.950 0.031 0.000 2.505 32 F HA 0.145 4.672 4.527 0.000 0.000 0.289 32 F C 2.723 178.534 175.800 0.019 0.000 1.101 32 F CA 0.269 58.281 58.000 0.019 0.000 1.446 32 F CB 0.095 39.103 39.000 0.014 0.000 1.123 32 F HN 0.328 nan 8.300 nan 0.000 0.564 33 G N 0.156 109.101 108.800 0.242 0.000 2.469 33 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 33 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 33 G C 1.659 176.634 174.900 0.124 0.000 1.136 33 G CA 1.203 46.404 45.100 0.167 0.000 0.759 33 G HN 0.287 nan 8.290 nan 0.000 0.562 34 V N 0.859 120.876 119.914 0.172 0.000 2.548 34 V HA -0.081 4.039 4.120 0.000 0.000 0.249 34 V C 2.892 179.004 176.094 0.029 0.000 1.055 34 V CA 2.687 65.084 62.300 0.161 0.000 1.065 34 V CB -0.600 31.354 31.823 0.218 0.000 0.681 34 V HN 0.417 nan 8.190 nan 0.000 0.462 35 T N 0.585 115.181 114.554 0.070 0.000 2.915 35 T HA -0.024 4.326 4.350 0.000 0.000 0.269 35 T C 1.679 176.331 174.700 -0.079 0.000 1.071 35 T CA 1.815 63.924 62.100 0.015 0.000 1.132 35 T CB -0.100 68.786 68.868 0.031 0.000 0.878 35 T HN 0.445 nan 8.240 nan 0.000 0.479 36 L N 0.191 121.353 121.223 -0.102 0.000 2.262 36 L HA 0.289 4.629 4.340 0.000 0.000 0.197 36 L C 3.075 179.804 176.870 -0.234 0.000 1.073 36 L CA 0.777 55.532 54.840 -0.141 0.000 0.800 36 L CB -1.019 40.980 42.059 -0.099 0.000 0.987 36 L HN 0.282 nan 8.230 nan 0.000 0.470 37 G N 0.205 108.778 108.800 -0.377 0.000 2.476 37 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 37 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 37 G C 1.358 175.673 174.900 -0.974 0.000 1.164 37 G CA 1.070 45.690 45.100 -0.800 0.000 0.768 37 G HN 0.329 nan 8.290 nan 0.000 0.560 38 N N 0.910 119.109 118.700 -0.836 0.000 2.084 38 N HA -0.064 4.676 4.740 0.000 0.000 0.190 38 N C -0.277 175.137 175.510 -0.160 0.000 1.030 38 N CA 1.252 54.077 53.050 -0.375 0.000 0.849 38 N CB -0.348 38.085 38.487 -0.090 0.000 1.012 38 N HN 0.169 nan 8.380 nan 0.000 0.423 39 P HA -0.092 nan 4.420 nan 0.000 0.215 39 P C 1.620 178.889 177.300 -0.052 0.000 1.157 39 P CA 0.995 64.058 63.100 -0.061 0.000 0.868 39 P CB -0.094 31.573 31.700 -0.055 0.000 0.788 40 L N -0.803 120.365 121.223 -0.091 0.000 2.079 40 L HA -0.202 4.138 4.340 0.000 0.000 0.210 40 L C 2.845 179.708 176.870 -0.012 0.000 1.081 40 L CA 1.595 56.401 54.840 -0.057 0.000 0.752 40 L CB -0.740 41.272 42.059 -0.079 0.000 0.896 40 L HN -0.057 nan 8.230 nan 0.000 0.433 41 R N 0.610 121.095 120.500 -0.025 0.000 2.070 41 R HA -0.143 4.197 4.340 0.000 0.000 0.233 41 R C 2.448 178.793 176.300 0.076 0.000 1.137 41 R CA 1.352 57.493 56.100 0.067 0.000 0.945 41 R CB -0.159 30.218 30.300 0.129 0.000 0.845 41 R HN 0.264 nan 8.270 nan 0.000 0.430 42 R N 0.191 120.723 120.500 0.053 0.000 2.152 42 R HA -0.091 4.249 4.340 0.000 0.000 0.232 42 R C 2.185 178.520 176.300 0.059 0.000 1.117 42 R CA 1.104 57.239 56.100 0.059 0.000 0.981 42 R CB -0.188 30.140 30.300 0.046 0.000 0.870 42 R HN 0.323 nan 8.270 nan 0.000 0.451 43 I N 0.873 121.471 120.570 0.048 0.000 2.235 43 I HA -0.178 3.992 4.170 0.000 0.000 0.241 43 I C 2.385 178.536 176.117 0.058 0.000 1.085 43 I CA 1.057 62.387 61.300 0.050 0.000 1.378 43 I CB -1.114 36.903 38.000 0.028 0.000 1.076 43 I HN 0.125 nan 8.210 nan 0.000 0.415 44 L N 0.014 121.275 121.223 0.062 0.000 2.270 44 L HA -0.247 4.093 4.340 0.000 0.000 0.217 44 L C 2.277 179.206 176.870 0.098 0.000 1.107 44 L CA 1.112 56.002 54.840 0.082 0.000 0.772 44 L CB -0.344 41.777 42.059 0.103 0.000 0.902 44 L HN 0.233 nan 8.230 nan 0.000 0.439 45 L N -2.150 119.131 121.223 0.096 0.000 2.425 45 L HA 0.024 4.365 4.340 0.000 0.000 0.215 45 L C 2.492 179.420 176.870 0.096 0.000 1.065 45 L CA 1.365 56.266 54.840 0.102 0.000 0.842 45 L CB -0.264 41.856 42.059 0.102 0.000 1.033 45 L HN 0.227 nan 8.230 nan 0.000 0.474 46 S N -2.440 113.311 115.700 0.085 0.000 2.468 46 S HA 0.027 4.497 4.470 0.000 0.000 0.226 46 S C 1.820 176.469 174.600 0.082 0.000 1.051 46 S CA 0.693 58.944 58.200 0.085 0.000 0.943 46 S CB -0.127 63.117 63.200 0.074 0.000 0.810 46 S HN 0.230 nan 8.310 nan 0.000 0.509 47 S N 1.779 117.522 115.700 0.072 0.000 2.421 47 S HA 0.369 4.839 4.470 0.000 0.000 0.224 47 S C 0.798 175.426 174.600 0.047 0.000 1.035 47 S CA -0.055 58.180 58.200 0.058 0.000 0.953 47 S CB -0.479 62.751 63.200 0.049 0.000 0.810 47 S HN 0.507 nan 8.310 nan 0.000 0.497 48 I N 4.417 125.020 120.570 0.054 0.000 2.752 48 I HA 0.105 4.275 4.170 0.000 0.000 0.287 48 I C -2.196 173.953 176.117 0.054 0.000 1.188 48 I CA -1.423 59.906 61.300 0.048 0.000 1.427 48 I CB 0.262 38.299 38.000 0.062 0.000 1.365 48 I HN 0.084 nan 8.210 nan 0.000 0.585 49 P HA 0.446 nan 4.420 nan 0.000 0.290 49 P C -0.509 176.811 177.300 0.033 0.000 1.283 49 P CA -0.180 62.923 63.100 0.005 0.000 0.869 49 P CB 2.538 34.216 31.700 -0.037 0.000 1.100 50 G N 0.796 109.629 108.800 0.055 0.000 2.827 50 G HA2 0.672 4.632 3.960 0.000 0.000 0.202 50 G HA3 0.672 4.632 3.960 0.000 0.000 0.202 50 G C -1.203 173.811 174.900 0.189 0.000 1.185 50 G CA -0.398 44.766 45.100 0.107 0.000 0.920 50 G HN 0.674 nan 8.290 nan 0.000 0.550 51 T N -2.602 112.093 114.554 0.235 0.000 2.900 51 T HA 0.870 5.220 4.350 0.000 0.000 0.295 51 T C -0.553 174.223 174.700 0.127 0.000 1.044 51 T CA 0.035 62.265 62.100 0.216 0.000 0.995 51 T CB 1.864 70.608 68.868 -0.208 0.000 1.072 51 T HN 2.116 nan 8.240 nan 0.000 0.473 52 A N 1.369 124.219 122.820 0.050 0.000 2.605 52 A HA 0.659 4.979 4.320 0.000 0.000 0.294 52 A C -0.802 176.684 177.584 -0.164 0.000 1.062 52 A CA -0.930 50.938 52.037 -0.281 0.000 0.682 52 A CB 1.222 19.709 19.000 -0.856 0.000 1.278 52 A HN 1.053 nan 8.150 nan 0.000 0.410 53 V N 2.429 122.245 119.914 -0.163 0.000 2.425 53 V HA 0.178 4.298 4.120 0.000 0.000 0.276 53 V C 1.316 177.344 176.094 -0.110 0.000 1.017 53 V CA 1.088 63.326 62.300 -0.103 0.000 1.062 53 V CB 0.037 31.805 31.823 -0.092 0.000 0.997 53 V HN 1.018 nan 8.190 nan 0.000 0.476 54 T N 1.950 116.458 114.554 -0.077 0.000 2.976 54 T HA 0.067 4.417 4.350 0.000 0.000 0.257 54 T C 0.771 175.411 174.700 -0.100 0.000 1.051 54 T CA 0.853 62.871 62.100 -0.137 0.000 1.141 54 T CB 0.249 69.034 68.868 -0.139 0.000 0.881 54 T HN 0.615 nan 8.240 nan 0.000 0.461 55 S N -0.553 115.120 115.700 -0.045 0.000 2.588 55 S HA 0.631 5.101 4.470 0.000 0.000 0.269 55 S C -2.010 172.601 174.600 0.019 0.000 1.157 55 S CA -0.707 57.491 58.200 -0.003 0.000 0.824 55 S CB 1.723 64.920 63.200 -0.005 0.000 1.126 55 S HN 0.038 nan 8.310 nan 0.000 0.464 56 V N 2.756 122.697 119.914 0.046 0.000 2.971 56 V HA 0.638 4.758 4.120 0.000 0.000 0.309 56 V C -1.843 174.338 176.094 0.144 0.000 1.130 56 V CA -0.649 61.691 62.300 0.067 0.000 0.964 56 V CB 2.046 33.883 31.823 0.023 0.000 1.029 56 V HN 0.871 nan 8.190 nan 0.000 0.427 57 Y N 4.490 124.792 120.300 0.003 0.000 2.317 57 Y HA 0.612 5.162 4.550 0.000 0.000 0.325 57 Y C -0.800 175.103 175.900 0.004 0.000 1.066 57 Y CA -1.194 56.907 58.100 0.002 0.000 1.203 57 Y CB 1.047 39.511 38.460 0.006 0.000 1.127 57 Y HN 0.478 nan 8.280 nan 0.000 0.451 58 I N 5.484 125.654 120.570 -0.666 0.000 2.441 58 I HA 0.152 4.322 4.170 0.000 0.000 0.287 58 I C 1.387 176.842 176.117 -1.103 0.000 1.049 58 I CA 0.094 61.017 61.300 -0.628 0.000 1.381 58 I CB 1.296 39.089 38.000 -0.345 0.000 1.409 58 I HN 0.790 nan 8.210 nan 0.000 0.523 59 E N 2.925 122.725 120.200 -0.667 0.000 2.049 59 E HA -0.245 4.105 4.350 0.000 0.000 0.198 59 E C 0.832 177.301 176.600 -0.219 0.000 1.007 59 E CA 1.519 57.671 56.400 -0.412 0.000 0.809 59 E CB 0.226 29.866 29.700 -0.100 0.000 0.749 59 E HN 0.607 nan 8.360 nan 0.000 0.450 60 D N -0.097 120.206 120.400 -0.160 0.000 2.350 60 D HA 0.012 4.652 4.640 0.000 0.000 0.213 60 D C -0.339 175.930 176.300 -0.052 0.000 1.031 60 D CA 0.054 54.021 54.000 -0.055 0.000 0.861 60 D CB 0.600 41.380 40.800 -0.033 0.000 0.926 60 D HN -0.109 nan 8.370 nan 0.000 0.520 61 V N 1.896 121.726 119.914 -0.139 0.000 2.530 61 V HA 0.037 4.157 4.120 0.000 0.000 0.282 61 V C 1.261 177.362 176.094 0.011 0.000 1.048 61 V CA -0.125 62.114 62.300 -0.103 0.000 0.997 61 V CB 1.697 33.414 31.823 -0.178 0.000 0.987 61 V HN -0.016 nan 8.190 nan 0.000 0.477 62 L N 4.159 125.446 121.223 0.107 0.000 2.362 62 L HA 0.235 4.575 4.340 0.000 0.000 0.204 62 L C 0.913 177.940 176.870 0.262 0.000 1.060 62 L CA 0.855 55.833 54.840 0.231 0.000 0.827 62 L CB -0.511 41.717 42.059 0.283 0.000 1.027 62 L HN 0.838 nan 8.230 nan 0.000 0.474 63 H N -1.748 117.362 119.070 0.066 0.000 2.737 63 H HA 0.346 4.902 4.556 0.000 0.000 0.358 63 H C 0.457 175.750 175.328 -0.058 0.000 1.187 63 H CA -0.724 55.350 56.048 0.044 0.000 1.221 63 H CB 1.032 30.899 29.762 0.175 0.000 1.799 63 H HN 0.088 nan 8.280 nan 0.000 0.568 64 E N 0.501 120.568 120.200 -0.221 0.000 2.208 64 E HA -0.073 4.277 4.350 0.000 0.000 0.193 64 E C -0.053 176.285 176.600 -0.436 0.000 0.988 64 E CA 0.747 56.888 56.400 -0.432 0.000 0.828 64 E CB -0.115 29.205 29.700 -0.634 0.000 0.763 64 E HN 0.478 nan 8.360 nan 0.000 0.478 65 F N 0.846 120.795 119.950 -0.000 0.000 2.713 65 F HA 0.320 4.847 4.527 0.000 0.000 0.294 65 F C 0.685 176.418 175.800 -0.110 0.000 1.152 65 F CA -0.501 57.507 58.000 0.013 0.000 1.385 65 F CB 0.130 39.210 39.000 0.134 0.000 0.981 65 F HN -0.133 nan 8.300 nan 0.000 0.514 66 S N -0.085 115.474 115.700 -0.234 0.000 2.730 66 S HA 0.601 5.071 4.470 0.000 0.000 0.284 66 S C -0.082 174.452 174.600 -0.110 0.000 1.153 66 S CA -0.340 57.701 58.200 -0.266 0.000 0.995 66 S CB 1.496 64.371 63.200 -0.542 0.000 1.058 66 S HN 0.190 nan 8.310 nan 0.000 0.552 67 T N 1.749 116.263 114.554 -0.066 0.000 2.861 67 T HA 0.616 4.966 4.350 0.000 0.000 0.287 67 T C -0.965 173.708 174.700 -0.045 0.000 1.003 67 T CA -0.702 61.374 62.100 -0.040 0.000 0.977 67 T CB 0.210 69.073 68.868 -0.008 0.000 0.996 67 T HN 0.501 nan 8.240 nan 0.000 0.448 68 I N 6.503 127.044 120.570 -0.049 0.000 2.336 68 I HA 0.378 4.548 4.170 0.000 0.000 0.292 68 I C -2.096 174.001 176.117 -0.032 0.000 0.991 68 I CA -2.558 58.712 61.300 -0.049 0.000 1.227 68 I CB 1.418 39.379 38.000 -0.065 0.000 1.366 68 I HN 0.456 nan 8.210 nan 0.000 0.466 69 P HA 0.033 nan 4.420 nan 0.000 0.269 69 P C 0.991 178.279 177.300 -0.019 0.000 1.211 69 P CA 0.375 63.465 63.100 -0.016 0.000 0.781 69 P CB 0.491 32.184 31.700 -0.012 0.000 0.877 70 G N -0.007 108.785 108.800 -0.014 0.000 2.186 70 G HA2 -0.218 3.742 3.960 0.000 0.000 0.266 70 G HA3 -0.218 3.742 3.960 0.000 0.000 0.266 70 G C -0.108 174.782 174.900 -0.016 0.000 0.982 70 G CA 0.341 45.433 45.100 -0.014 0.000 0.670 70 G HN 0.543 nan 8.290 nan 0.000 0.533 71 V N 0.510 120.414 119.914 -0.018 0.000 2.409 71 V HA 0.399 4.519 4.120 0.000 0.000 0.290 71 V C 1.349 177.438 176.094 -0.008 0.000 1.017 71 V CA -0.088 62.200 62.300 -0.019 0.000 0.841 71 V CB 1.411 33.211 31.823 -0.038 0.000 1.003 71 V HN 0.347 nan 8.190 nan 0.000 0.426 72 K N 3.476 123.881 120.400 0.008 0.000 2.000 72 K HA -0.151 4.169 4.320 0.000 0.000 0.218 72 K C 0.988 177.597 176.600 0.016 0.000 1.053 72 K CA 1.720 58.018 56.287 0.018 0.000 0.946 72 K CB 0.129 32.652 32.500 0.039 0.000 0.723 72 K HN 0.849 nan 8.250 nan 0.000 0.446 73 E N 2.243 122.455 120.200 0.021 0.000 2.436 73 E HA -0.015 4.335 4.350 0.000 0.000 0.262 73 E C -0.703 175.891 176.600 -0.011 0.000 1.063 73 E CA 0.231 56.637 56.400 0.011 0.000 0.944 73 E CB 0.205 29.906 29.700 0.001 0.000 0.950 73 E HN 0.234 nan 8.360 nan 0.000 0.444 74 D N 0.716 121.112 120.400 -0.008 0.000 2.294 74 D HA 0.127 4.767 4.640 0.000 0.000 0.250 74 D C 1.174 177.452 176.300 -0.037 0.000 1.058 74 D CA -0.706 53.284 54.000 -0.016 0.000 0.950 74 D CB 1.192 41.995 40.800 0.006 0.000 1.158 74 D HN 0.134 nan 8.370 nan 0.000 0.453 75 V N 1.141 121.019 119.914 -0.061 0.000 2.313 75 V HA -0.275 3.845 4.120 0.000 0.000 0.253 75 V C 2.121 178.170 176.094 -0.075 0.000 1.070 75 V CA 1.561 63.809 62.300 -0.087 0.000 1.057 75 V CB -0.432 31.311 31.823 -0.133 0.000 0.653 75 V HN 0.500 nan 8.190 nan 0.000 0.450 76 V N -0.743 119.136 119.914 -0.059 0.000 2.343 76 V HA -0.275 3.845 4.120 0.000 0.000 0.247 76 V C 2.375 178.453 176.094 -0.026 0.000 1.051 76 V CA 2.244 64.516 62.300 -0.047 0.000 1.036 76 V CB -0.558 31.261 31.823 -0.007 0.000 0.654 76 V HN 0.597 nan 8.190 nan 0.000 0.451 77 E N -0.164 120.028 120.200 -0.013 0.000 2.150 77 E HA -0.161 4.189 4.350 0.000 0.000 0.193 77 E C 2.046 178.636 176.600 -0.017 0.000 0.985 77 E CA 1.253 57.651 56.400 -0.004 0.000 0.814 77 E CB -0.081 29.624 29.700 0.009 0.000 0.752 77 E HN 0.678 nan 8.360 nan 0.000 0.466 78 I N 0.570 121.119 120.570 -0.035 0.000 2.193 78 I HA -0.178 3.992 4.170 0.000 0.000 0.240 78 I C 2.411 178.505 176.117 -0.037 0.000 1.084 78 I CA 0.579 61.850 61.300 -0.048 0.000 1.365 78 I CB -0.575 37.386 38.000 -0.064 0.000 1.064 78 I HN 0.159 nan 8.210 nan 0.000 0.410 79 I N 0.111 120.656 120.570 -0.042 0.000 2.530 79 I HA -0.224 3.946 4.170 0.000 0.000 0.257 79 I C 2.267 178.363 176.117 -0.035 0.000 1.179 79 I CA 1.603 62.879 61.300 -0.040 0.000 1.440 79 I CB -0.722 37.245 38.000 -0.055 0.000 1.087 79 I HN 0.205 nan 8.210 nan 0.000 0.440 80 L N 0.744 121.949 121.223 -0.029 0.000 2.027 80 L HA -0.170 4.170 4.340 0.000 0.000 0.206 80 L C 2.354 179.215 176.870 -0.015 0.000 1.074 80 L CA 1.762 56.590 54.840 -0.020 0.000 0.745 80 L CB -0.439 41.615 42.059 -0.008 0.000 0.898 80 L HN 0.343 nan 8.230 nan 0.000 0.433 81 N N -0.687 118.007 118.700 -0.011 0.000 2.223 81 N HA -0.194 4.546 4.740 0.000 0.000 0.185 81 N C 1.854 177.361 175.510 -0.004 0.000 1.016 81 N CA 0.908 53.957 53.050 -0.003 0.000 0.863 81 N CB -0.007 38.473 38.487 -0.012 0.000 0.983 81 N HN 0.295 nan 8.380 nan 0.000 0.429 82 L N 0.785 122.002 121.223 -0.010 0.000 2.093 82 L HA -0.119 4.221 4.340 0.000 0.000 0.208 82 L C 2.027 178.873 176.870 -0.041 0.000 1.085 82 L CA 0.954 55.787 54.840 -0.011 0.000 0.755 82 L CB -0.254 41.799 42.059 -0.009 0.000 0.904 82 L HN 0.146 nan 8.230 nan 0.000 0.435 83 K N -0.127 120.243 120.400 -0.050 0.000 2.360 83 K HA -0.218 4.102 4.320 0.000 0.000 0.201 83 K C 1.744 178.306 176.600 -0.063 0.000 1.046 83 K CA 0.958 57.200 56.287 -0.075 0.000 0.940 83 K CB 0.009 32.466 32.500 -0.071 0.000 0.748 83 K HN 0.130 nan 8.250 nan 0.000 0.465 84 E N 1.045 121.223 120.200 -0.036 0.000 2.442 84 E HA -0.037 4.313 4.350 0.000 0.000 0.195 84 E C -0.045 176.541 176.600 -0.023 0.000 1.030 84 E CA -0.036 56.350 56.400 -0.024 0.000 0.869 84 E CB 0.062 29.759 29.700 -0.005 0.000 0.857 84 E HN 0.073 nan 8.360 nan 0.000 0.505 85 L N 1.026 122.231 121.223 -0.030 0.000 2.418 85 L HA 0.211 4.552 4.340 0.000 0.000 0.274 85 L C -0.583 176.250 176.870 -0.061 0.000 1.135 85 L CA -0.113 54.707 54.840 -0.034 0.000 0.870 85 L CB 1.160 43.190 42.059 -0.048 0.000 1.154 85 L HN -0.139 nan 8.230 nan 0.000 0.462 86 V N 7.615 127.499 119.914 -0.050 0.000 2.328 86 V HA 0.585 4.706 4.120 0.000 0.000 0.278 86 V C -0.237 175.804 176.094 -0.089 0.000 1.021 86 V CA -0.204 62.057 62.300 -0.066 0.000 0.838 86 V CB 1.430 33.231 31.823 -0.038 0.000 0.999 86 V HN 0.814 nan 8.190 nan 0.000 0.447 87 V N 4.477 124.302 119.914 -0.147 0.000 2.850 87 V HA 0.754 4.874 4.120 0.000 0.000 0.315 87 V C -0.199 175.711 176.094 -0.307 0.000 1.064 87 V CA -1.022 61.160 62.300 -0.195 0.000 0.979 87 V CB 1.682 33.380 31.823 -0.208 0.000 1.039 87 V HN 0.985 nan 8.190 nan 0.000 0.452 88 R N 2.334 122.671 120.500 -0.271 0.000 2.507 88 R HA 0.527 4.868 4.340 0.000 0.000 0.298 88 R C -1.678 174.519 176.300 -0.172 0.000 1.087 88 R CA -0.479 55.456 56.100 -0.276 0.000 0.917 88 R CB 0.968 31.204 30.300 -0.106 0.000 1.173 88 R HN 0.698 nan 8.270 nan 0.000 0.472 89 F N 3.133 123.089 119.950 0.010 0.000 2.368 89 F HA 0.335 4.862 4.527 0.000 0.000 0.315 89 F C 1.066 176.870 175.800 0.007 0.000 1.145 89 F CA -1.046 56.956 58.000 0.004 0.000 1.095 89 F CB 0.481 39.480 39.000 -0.001 0.000 1.286 89 F HN 0.361 nan 8.300 nan 0.000 0.530 90 L N 0.182 121.542 121.223 0.229 0.000 2.638 90 L HA 0.263 4.603 4.340 0.000 0.000 0.232 90 L C -0.247 176.682 176.870 0.099 0.000 1.099 90 L CA 0.400 55.314 54.840 0.123 0.000 0.883 90 L CB -0.237 41.871 42.059 0.083 0.000 1.136 90 L HN 0.753 nan 8.230 nan 0.000 0.492 91 N N -2.368 116.395 118.700 0.105 0.000 2.598 91 N HA 0.263 5.003 4.740 0.000 0.000 0.263 91 N C -2.376 173.155 175.510 0.035 0.000 1.254 91 N CA -1.116 51.967 53.050 0.055 0.000 0.863 91 N CB 1.796 40.299 38.487 0.027 0.000 1.586 91 N HN -0.400 nan 8.380 nan 0.000 0.491 92 P HA -0.205 nan 4.420 nan 0.000 0.218 92 P C 1.031 178.308 177.300 -0.040 0.000 1.150 92 P CA 1.304 64.402 63.100 -0.003 0.000 0.841 92 P CB 0.182 31.879 31.700 -0.006 0.000 0.784 93 S N -1.348 114.326 115.700 -0.044 0.000 2.420 93 S HA -0.136 4.335 4.470 0.000 0.000 0.237 93 S C 0.775 175.304 174.600 -0.119 0.000 1.023 93 S CA 0.792 58.952 58.200 -0.065 0.000 0.991 93 S CB -0.863 62.307 63.200 -0.051 0.000 0.792 93 S HN -0.010 nan 8.310 nan 0.000 0.488 94 L N 2.315 123.437 121.223 -0.169 0.000 2.352 94 L HA 0.347 4.687 4.340 0.000 0.000 0.272 94 L C 1.193 177.810 176.870 -0.423 0.000 1.109 94 L CA -0.171 54.452 54.840 -0.363 0.000 0.952 94 L CB 0.797 42.525 42.059 -0.551 0.000 1.314 94 L HN 0.193 nan 8.230 nan 0.000 0.427 95 Q N 0.130 119.766 119.800 -0.273 0.000 2.107 95 Q HA 0.039 4.379 4.340 0.000 0.000 0.195 95 Q C 0.698 176.576 176.000 -0.202 0.000 0.964 95 Q CA 0.847 56.541 55.803 -0.181 0.000 0.833 95 Q CB 0.382 29.055 28.738 -0.108 0.000 0.910 95 Q HN 0.518 nan 8.270 nan 0.000 0.465 96 T N 0.858 115.283 114.554 -0.215 0.000 2.892 96 T HA 0.459 4.809 4.350 0.000 0.000 0.311 96 T C -1.266 173.313 174.700 -0.201 0.000 1.033 96 T CA -0.566 61.438 62.100 -0.159 0.000 0.991 96 T CB 0.840 69.656 68.868 -0.087 0.000 0.981 96 T HN -0.127 nan 8.240 nan 0.000 0.457 97 V N 5.394 125.171 119.914 -0.228 0.000 2.370 97 V HA 0.451 4.571 4.120 0.000 0.000 0.283 97 V C 0.653 176.716 176.094 -0.051 0.000 1.023 97 V CA -0.727 61.468 62.300 -0.175 0.000 0.857 97 V CB 1.660 33.343 31.823 -0.232 0.000 0.985 97 V HN 0.926 nan 8.190 nan 0.000 0.443 98 T N 6.805 121.335 114.554 -0.040 0.000 2.762 98 T HA 0.475 4.825 4.350 0.000 0.000 0.303 98 T C -0.211 174.488 174.700 -0.001 0.000 0.977 98 T CA -0.235 61.857 62.100 -0.012 0.000 0.961 98 T CB 0.250 69.117 68.868 -0.002 0.000 0.944 98 T HN 0.239 nan 8.240 nan 0.000 0.481 99 L N 4.274 125.482 121.223 -0.025 0.000 2.331 99 L HA 0.477 4.817 4.340 0.000 0.000 0.278 99 L C -0.141 176.792 176.870 0.105 0.000 1.106 99 L CA -0.168 54.653 54.840 -0.032 0.000 0.824 99 L CB 0.655 42.536 42.059 -0.296 0.000 1.142 99 L HN 0.472 nan 8.230 nan 0.000 0.443 100 L N 4.853 126.195 121.223 0.198 0.000 2.346 100 L HA 0.806 5.146 4.340 0.000 0.000 0.276 100 L C -1.006 176.037 176.870 0.289 0.000 1.006 100 L CA -0.313 54.658 54.840 0.218 0.000 0.817 100 L CB 1.677 43.809 42.059 0.122 0.000 1.272 100 L HN 0.595 nan 8.230 nan 0.000 0.421 101 L N 4.262 125.598 121.223 0.188 0.000 2.545 101 L HA 0.692 5.032 4.340 0.000 0.000 0.258 101 L C -1.976 174.859 176.870 -0.058 0.000 0.942 101 L CA -0.451 54.379 54.840 -0.017 0.000 0.855 101 L CB 1.873 43.687 42.059 -0.408 0.000 1.374 101 L HN 0.692 nan 8.230 nan 0.000 0.411 102 K N 3.822 124.173 120.400 -0.082 0.000 2.581 102 K HA 0.894 5.214 4.320 0.000 0.000 0.249 102 K C -1.711 174.840 176.600 -0.082 0.000 0.966 102 K CA -0.580 55.665 56.287 -0.070 0.000 0.811 102 K CB 2.144 34.626 32.500 -0.031 0.000 1.223 102 K HN 0.772 nan 8.250 nan 0.000 0.438 103 A N 2.741 125.507 122.820 -0.090 0.000 2.475 103 A HA 0.669 4.989 4.320 0.000 0.000 0.301 103 A C -1.195 176.352 177.584 -0.061 0.000 1.059 103 A CA -0.689 51.300 52.037 -0.080 0.000 0.710 103 A CB 1.611 20.548 19.000 -0.105 0.000 1.288 103 A HN 0.727 nan 8.150 nan 0.000 0.408 104 E N 0.088 120.260 120.200 -0.046 0.000 2.392 104 E HA 0.641 4.991 4.350 0.000 0.000 0.269 104 E C 0.411 176.993 176.600 -0.030 0.000 0.924 104 E CA 0.194 56.572 56.400 -0.036 0.000 0.784 104 E CB 2.174 31.857 29.700 -0.028 0.000 1.292 104 E HN 1.799 nan 8.360 nan 0.000 0.447 105 G N 1.878 110.663 108.800 -0.025 0.000 2.553 105 G HA2 -0.214 3.746 3.960 0.000 0.000 0.242 105 G HA3 -0.214 3.746 3.960 0.000 0.000 0.242 105 G C -2.263 172.626 174.900 -0.017 0.000 1.277 105 G CA -0.384 44.704 45.100 -0.019 0.000 0.910 105 G HN 0.468 nan 8.290 nan 0.000 0.576 106 P HA 0.257 nan 4.420 nan 0.000 0.269 106 P C 0.014 177.309 177.300 -0.009 0.000 1.601 106 P CA 0.774 63.868 63.100 -0.010 0.000 0.831 106 P CB -0.107 31.588 31.700 -0.008 0.000 1.688 107 K N 0.397 120.789 120.400 -0.014 0.000 2.267 107 K HA 0.309 4.629 4.320 0.000 0.000 0.246 107 K C -0.464 176.131 176.600 -0.009 0.000 0.954 107 K CA -0.739 55.540 56.287 -0.014 0.000 0.824 107 K CB 1.670 34.155 32.500 -0.024 0.000 1.167 107 K HN -0.097 nan 8.250 nan 0.000 0.431 108 E N 1.803 122.005 120.200 0.004 0.000 2.229 108 E HA 0.151 4.501 4.350 0.000 0.000 0.283 108 E C -0.861 175.734 176.600 -0.008 0.000 1.030 108 E CA -0.633 55.785 56.400 0.031 0.000 0.836 108 E CB 1.775 31.516 29.700 0.068 0.000 1.068 108 E HN 0.223 nan 8.360 nan 0.000 0.401 109 V N 5.436 125.321 119.914 -0.048 0.000 2.353 109 V HA 0.116 4.236 4.120 0.000 0.000 0.264 109 V C 0.375 176.397 176.094 -0.120 0.000 1.049 109 V CA -0.240 61.986 62.300 -0.123 0.000 0.896 109 V CB 0.185 31.902 31.823 -0.177 0.000 1.025 109 V HN 0.487 nan 8.190 nan 0.000 0.475 110 K N 3.202 123.548 120.400 -0.091 0.000 2.211 110 K HA 0.665 4.985 4.320 0.000 0.000 0.237 110 K C 1.139 177.706 176.600 -0.055 0.000 1.002 110 K CA -0.405 55.861 56.287 -0.035 0.000 0.885 110 K CB 1.763 34.271 32.500 0.013 0.000 1.136 110 K HN 0.477 nan 8.250 nan 0.000 0.448 111 A N 0.959 123.825 122.820 0.076 0.000 2.168 111 A HA -0.127 4.193 4.320 0.000 0.000 0.215 111 A C 1.778 179.532 177.584 0.283 0.000 1.152 111 A CA 0.900 53.105 52.037 0.279 0.000 0.716 111 A CB -0.504 18.667 19.000 0.286 0.000 0.794 111 A HN 0.737 nan 8.150 nan 0.000 0.465 112 R N -0.776 119.791 120.500 0.111 0.000 2.275 112 R HA 0.056 4.396 4.340 0.000 0.000 0.199 112 R C 0.375 176.701 176.300 0.044 0.000 0.989 112 R CA 1.194 57.352 56.100 0.097 0.000 1.016 112 R CB -0.538 29.795 30.300 0.055 0.000 0.918 112 R HN 0.257 nan 8.270 nan 0.000 0.473 113 D N 0.417 120.771 120.400 -0.078 0.000 2.363 113 D HA 0.029 4.670 4.640 0.000 0.000 0.220 113 D C -0.536 175.643 176.300 -0.202 0.000 0.994 113 D CA 0.457 54.356 54.000 -0.169 0.000 0.890 113 D CB 0.030 40.671 40.800 -0.266 0.000 0.906 113 D HN 0.097 nan 8.370 nan 0.000 0.530 114 F N 0.800 120.753 119.950 0.005 0.000 2.495 114 F HA 0.121 4.648 4.527 0.000 0.000 0.365 114 F C 0.574 176.382 175.800 0.014 0.000 1.090 114 F CA -1.073 56.932 58.000 0.009 0.000 1.235 114 F CB 0.423 39.432 39.000 0.014 0.000 1.119 114 F HN -0.147 nan 8.300 nan 0.000 0.562 115 L N 7.210 128.548 121.223 0.191 0.000 2.584 115 L HA 0.159 4.499 4.340 0.000 0.000 0.272 115 L C -2.105 174.839 176.870 0.124 0.000 1.195 115 L CA -1.459 53.452 54.840 0.118 0.000 0.920 115 L CB -0.432 41.678 42.059 0.085 0.000 1.173 115 L HN 0.333 nan 8.230 nan 0.000 0.489 116 P HA 0.062 nan 4.420 nan 0.000 0.264 116 P C -1.119 176.220 177.300 0.064 0.000 1.183 116 P CA -0.039 63.109 63.100 0.080 0.000 0.763 116 P CB 0.525 32.262 31.700 0.062 0.000 0.807 117 V N 2.841 122.792 119.914 0.061 0.000 2.513 117 V HA 0.364 4.484 4.120 0.000 0.000 0.299 117 V C 1.325 177.445 176.094 0.043 0.000 1.035 117 V CA -0.048 62.279 62.300 0.045 0.000 0.889 117 V CB 1.094 32.941 31.823 0.041 0.000 0.988 117 V HN 0.719 nan 8.190 nan 0.000 0.440 118 A N 3.471 126.309 122.820 0.029 0.000 1.873 118 A HA -0.234 4.086 4.320 0.000 0.000 0.219 118 A C 1.430 179.035 177.584 0.035 0.000 1.269 118 A CA 2.694 54.746 52.037 0.025 0.000 0.671 118 A CB -0.507 18.500 19.000 0.012 0.000 0.842 118 A HN 0.862 nan 8.150 nan 0.000 0.460 119 D N -1.903 118.517 120.400 0.033 0.000 2.339 119 D HA 0.292 4.932 4.640 0.000 0.000 0.217 119 D C 0.005 176.371 176.300 0.109 0.000 1.050 119 D CA 0.134 54.165 54.000 0.052 0.000 0.856 119 D CB 0.381 41.196 40.800 0.025 0.000 0.922 119 D HN 0.182 nan 8.370 nan 0.000 0.518 120 V N 0.347 120.334 119.914 0.122 0.000 2.667 120 V HA 0.385 4.505 4.120 0.000 0.000 0.308 120 V C -0.794 175.370 176.094 0.118 0.000 1.048 120 V CA -0.666 61.757 62.300 0.204 0.000 0.928 120 V CB 2.455 34.443 31.823 0.274 0.000 1.004 120 V HN -0.052 nan 8.190 nan 0.000 0.444 121 E N 4.690 124.944 120.200 0.091 0.000 2.288 121 E HA 0.518 4.868 4.350 0.000 0.000 0.268 121 E C -1.653 174.957 176.600 0.017 0.000 0.885 121 E CA -0.787 55.642 56.400 0.049 0.000 0.767 121 E CB 2.109 31.833 29.700 0.039 0.000 1.220 121 E HN 0.677 nan 8.360 nan 0.000 0.427 122 I N 4.672 125.256 120.570 0.024 0.000 2.390 122 I HA 0.202 4.372 4.170 0.000 0.000 0.283 122 I C 0.618 176.748 176.117 0.022 0.000 1.016 122 I CA -0.388 60.919 61.300 0.012 0.000 1.151 122 I CB 1.212 39.235 38.000 0.038 0.000 1.293 122 I HN 0.601 nan 8.210 nan 0.000 0.458 123 M N 3.644 123.248 119.600 0.006 0.000 2.561 123 M HA 0.112 4.592 4.480 0.000 0.000 0.238 123 M C 0.805 177.117 176.300 0.021 0.000 1.131 123 M CA 0.627 55.936 55.300 0.016 0.000 1.046 123 M CB -0.103 32.503 32.600 0.010 0.000 1.532 123 M HN 0.374 nan 8.290 nan 0.000 0.497 124 N N -0.041 118.672 118.700 0.022 0.000 3.170 124 N HA 0.204 4.944 4.740 0.000 0.000 0.305 124 N C -2.264 173.280 175.510 0.058 0.000 1.499 124 N CA -1.774 51.295 53.050 0.031 0.000 1.110 124 N CB 0.382 38.881 38.487 0.019 0.000 1.390 124 N HN 0.060 nan 8.380 nan 0.000 0.508 125 P HA -0.044 nan 4.420 nan 0.000 0.210 125 P C 0.433 177.773 177.300 0.067 0.000 1.189 125 P CA 1.282 64.423 63.100 0.068 0.000 0.920 125 P CB 0.327 32.057 31.700 0.051 0.000 0.782 126 D N -1.268 119.163 120.400 0.052 0.000 2.378 126 D HA 0.003 4.643 4.640 0.000 0.000 0.227 126 D C 0.504 176.843 176.300 0.066 0.000 1.012 126 D CA -0.036 53.995 54.000 0.051 0.000 0.905 126 D CB -0.663 40.160 40.800 0.037 0.000 0.895 126 D HN -0.007 nan 8.370 nan 0.000 0.532 127 L N 1.268 122.533 121.223 0.070 0.000 2.578 127 L HA 0.018 4.358 4.340 0.000 0.000 0.279 127 L C -0.167 176.765 176.870 0.103 0.000 1.227 127 L CA 0.082 54.971 54.840 0.081 0.000 0.900 127 L CB 0.302 42.403 42.059 0.071 0.000 1.144 127 L HN 0.058 nan 8.230 nan 0.000 0.496 128 H N 5.437 124.516 119.070 0.014 0.000 2.864 128 H HA 0.270 4.827 4.556 0.000 0.000 0.281 128 H C 0.591 175.924 175.328 0.008 0.000 1.093 128 H CA -0.345 55.705 56.048 0.004 0.000 1.453 128 H CB 0.562 30.322 29.762 -0.003 0.000 1.462 128 H HN 0.615 nan 8.280 nan 0.000 0.480 129 I N 3.481 123.817 120.570 -0.391 0.000 2.556 129 I HA 0.296 4.466 4.170 0.000 0.000 0.251 129 I C 0.997 176.771 176.117 -0.572 0.000 1.105 129 I CA 0.940 62.030 61.300 -0.350 0.000 1.436 129 I CB -1.205 36.687 38.000 -0.180 0.000 1.139 129 I HN 0.646 nan 8.210 nan 0.000 0.438 130 A N 0.333 122.734 122.820 -0.697 0.000 2.566 130 A HA 0.606 4.926 4.320 0.000 0.000 0.290 130 A C -0.716 176.807 177.584 -0.102 0.000 1.071 130 A CA -0.362 51.417 52.037 -0.431 0.000 0.658 130 A CB 0.654 19.538 19.000 -0.194 0.000 1.285 130 A HN 0.145 nan 8.150 nan 0.000 0.427 131 T N 0.095 114.698 114.554 0.082 0.000 2.788 131 T HA 0.624 4.974 4.350 0.000 0.000 0.296 131 T C -0.830 173.890 174.700 0.033 0.000 1.009 131 T CA -0.389 61.783 62.100 0.121 0.000 0.949 131 T CB 0.426 69.384 68.868 0.149 0.000 0.946 131 T HN 0.429 nan 8.240 nan 0.000 0.453 132 L N 3.001 124.230 121.223 0.010 0.000 2.295 132 L HA 0.482 4.822 4.340 0.000 0.000 0.285 132 L C 1.292 178.160 176.870 -0.003 0.000 1.035 132 L CA -0.307 54.528 54.840 -0.008 0.000 0.806 132 L CB 1.325 43.368 42.059 -0.026 0.000 1.214 132 L HN 0.840 nan 8.230 nan 0.000 0.426 133 E N 2.346 122.543 120.200 -0.005 0.000 2.044 133 E HA 0.097 4.447 4.350 0.000 0.000 0.209 133 E C -0.448 176.147 176.600 -0.007 0.000 0.917 133 E CA 0.383 56.780 56.400 -0.004 0.000 0.963 133 E CB 0.472 30.170 29.700 -0.004 0.000 0.919 133 E HN 0.540 nan 8.360 nan 0.000 0.528 134 E N -1.401 118.795 120.200 -0.008 0.000 2.331 134 E HA 0.301 4.651 4.350 0.000 0.000 0.275 134 E C -0.460 176.133 176.600 -0.010 0.000 0.895 134 E CA -0.023 56.372 56.400 -0.009 0.000 0.753 134 E CB 1.752 31.448 29.700 -0.007 0.000 1.216 134 E HN 0.692 nan 8.360 nan 0.000 0.434 135 G N 1.998 110.791 108.800 -0.011 0.000 2.258 135 G HA2 -0.268 3.692 3.960 0.000 0.000 0.274 135 G HA3 -0.268 3.692 3.960 0.000 0.000 0.274 135 G C 0.538 175.428 174.900 -0.016 0.000 1.021 135 G CA 0.327 45.419 45.100 -0.012 0.000 0.798 135 G HN 0.608 nan 8.290 nan 0.000 0.507 136 G N 0.029 108.817 108.800 -0.019 0.000 2.448 136 G HA2 0.537 4.497 3.960 0.000 0.000 0.309 136 G HA3 0.537 4.497 3.960 0.000 0.000 0.309 136 G C 0.298 175.178 174.900 -0.033 0.000 1.027 136 G CA -0.735 44.350 45.100 -0.026 0.000 1.104 136 G HN 0.545 nan 8.290 nan 0.000 0.428 137 R N 2.428 122.907 120.500 -0.035 0.000 2.215 137 R HA 0.345 4.685 4.340 0.000 0.000 0.337 137 R C -1.099 175.168 176.300 -0.055 0.000 1.010 137 R CA -0.816 55.260 56.100 -0.040 0.000 0.871 137 R CB 1.657 31.938 30.300 -0.032 0.000 1.134 137 R HN 0.382 nan 8.270 nan 0.000 0.477 138 L N 3.060 124.245 121.223 -0.063 0.000 2.377 138 L HA 0.447 4.787 4.340 0.000 0.000 0.270 138 L C -1.333 175.490 176.870 -0.079 0.000 0.991 138 L CA -0.371 54.421 54.840 -0.081 0.000 0.851 138 L CB 1.406 43.411 42.059 -0.090 0.000 1.218 138 L HN 0.428 nan 8.230 nan 0.000 0.420 139 N N 6.777 125.429 118.700 -0.080 0.000 2.483 139 N HA 0.652 5.393 4.740 0.000 0.000 0.267 139 N C -1.304 174.165 175.510 -0.069 0.000 0.998 139 N CA -0.299 52.717 53.050 -0.057 0.000 0.918 139 N CB 1.324 39.792 38.487 -0.031 0.000 1.215 139 N HN 0.831 nan 8.380 nan 0.000 0.500 140 M N 0.550 120.135 119.600 -0.025 0.000 2.631 140 M HA 0.643 5.123 4.480 0.000 0.000 0.288 140 M C -1.328 175.033 176.300 0.102 0.000 1.260 140 M CA -0.852 54.448 55.300 -0.000 0.000 0.842 140 M CB 2.349 34.936 32.600 -0.022 0.000 1.743 140 M HN -0.002 nan 8.290 nan 0.000 0.461 141 E N 1.510 121.789 120.200 0.132 0.000 2.235 141 E HA 0.476 4.826 4.350 0.000 0.000 0.252 141 E C -1.000 175.672 176.600 0.119 0.000 0.886 141 E CA -0.828 55.659 56.400 0.146 0.000 0.767 141 E CB 1.953 31.747 29.700 0.158 0.000 1.205 141 E HN 0.602 nan 8.360 nan 0.000 0.421 142 V N 0.877 120.844 119.914 0.090 0.000 2.350 142 V HA 0.586 4.706 4.120 0.000 0.000 0.276 142 V C 0.182 176.269 176.094 -0.012 0.000 1.028 142 V CA -1.074 61.243 62.300 0.029 0.000 0.860 142 V CB 1.110 32.927 31.823 -0.009 0.000 0.990 142 V HN 0.553 nan 8.190 nan 0.000 0.453 143 R N 4.258 124.758 120.500 -0.001 0.000 2.641 143 R HA 0.660 5.000 4.340 0.000 0.000 0.269 143 R C -0.933 175.369 176.300 0.003 0.000 1.074 143 R CA 0.060 56.157 56.100 -0.005 0.000 1.133 143 R CB 1.234 31.527 30.300 -0.012 0.000 1.029 143 R HN 0.703 nan 8.270 nan 0.000 0.488 144 V N 3.313 123.257 119.914 0.050 0.000 2.808 144 V HA 0.403 4.523 4.120 0.000 0.000 0.308 144 V C -1.054 175.195 176.094 0.258 0.000 1.099 144 V CA -0.719 61.671 62.300 0.150 0.000 0.920 144 V CB 2.240 34.196 31.823 0.221 0.000 1.014 144 V HN 0.945 nan 8.190 nan 0.000 0.425 145 D N 1.365 121.970 120.400 0.342 0.000 2.592 145 D HA 0.627 5.268 4.640 0.000 0.000 0.263 145 D C -0.771 175.787 176.300 0.429 0.000 1.132 145 D CA -0.801 53.402 54.000 0.337 0.000 0.996 145 D CB 1.963 42.882 40.800 0.199 0.000 1.442 145 D HN 0.443 nan 8.370 nan 0.000 0.486 146 R N 0.251 120.869 120.500 0.196 0.000 2.310 146 R HA 0.727 5.067 4.340 0.000 0.000 0.324 146 R C -0.486 175.545 176.300 -0.448 0.000 0.955 146 R CA -0.356 55.746 56.100 0.004 0.000 0.830 146 R CB 0.925 31.325 30.300 0.167 0.000 1.154 146 R HN 0.578 nan 8.270 nan 0.000 0.458 147 G N 1.441 109.619 108.800 -1.037 0.000 2.947 147 G HA2 0.549 4.509 3.960 0.000 0.000 0.293 147 G HA3 0.549 4.509 3.960 0.000 0.000 0.293 147 G C -1.637 172.837 174.900 -0.710 0.000 1.243 147 G CA -0.373 44.032 45.100 -1.158 0.000 0.802 147 G HN 0.383 nan 8.290 nan 0.000 0.560 148 V N -0.004 119.667 119.914 -0.405 0.000 2.808 148 V HA 0.787 4.907 4.120 0.000 0.000 0.308 148 V C 0.883 177.080 176.094 0.171 0.000 1.099 148 V CA 0.584 62.869 62.300 -0.026 0.000 0.920 148 V CB 0.751 32.565 31.823 -0.015 0.000 1.014 148 V HN 2.403 nan 8.190 nan 0.000 0.425 149 G N 3.180 112.130 108.800 0.251 0.000 2.525 149 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 149 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 149 G C -0.880 174.242 174.900 0.371 0.000 1.238 149 G CA 0.619 45.882 45.100 0.273 0.000 0.926 149 G HN 1.616 nan 8.290 nan 0.000 0.574 150 Y N -0.065 120.335 120.300 0.167 0.000 2.341 150 Y HA 0.604 5.154 4.550 0.000 0.000 0.338 150 Y C -0.156 175.821 175.900 0.127 0.000 0.965 150 Y CA -0.915 57.254 58.100 0.115 0.000 1.108 150 Y CB 1.907 40.400 38.460 0.056 0.000 1.180 150 Y HN 0.583 nan 8.280 nan 0.000 0.458 151 V N 8.533 128.348 119.914 -0.165 0.000 2.376 151 V HA 0.365 4.486 4.120 0.000 0.000 0.287 151 V C -2.393 173.490 176.094 -0.351 0.000 1.015 151 V CA -2.224 60.041 62.300 -0.057 0.000 0.834 151 V CB 1.212 33.163 31.823 0.213 0.000 1.001 151 V HN 0.735 nan 8.190 nan 0.000 0.428 152 P HA 0.090 nan 4.420 nan 0.000 0.266 152 P C 0.858 177.892 177.300 -0.444 0.000 1.195 152 P CA 0.113 63.067 63.100 -0.244 0.000 0.768 152 P CB 0.875 32.583 31.700 0.014 0.000 0.838 153 A N 3.187 125.774 122.820 -0.389 0.000 2.084 153 A HA -0.232 4.088 4.320 0.000 0.000 0.221 153 A C 1.724 179.074 177.584 -0.390 0.000 1.161 153 A CA 1.717 53.484 52.037 -0.449 0.000 0.653 153 A CB -0.849 18.073 19.000 -0.130 0.000 0.802 153 A HN 0.504 nan 8.150 nan 0.000 0.457 154 E N -0.271 119.784 120.200 -0.241 0.000 2.158 154 E HA -0.028 4.322 4.350 0.000 0.000 0.191 154 E C 1.952 178.475 176.600 -0.127 0.000 0.982 154 E CA 1.063 57.389 56.400 -0.124 0.000 0.823 154 E CB -0.147 29.522 29.700 -0.051 0.000 0.766 154 E HN 0.626 nan 8.360 nan 0.000 0.468 155 K N -0.025 120.266 120.400 -0.181 0.000 2.025 155 K HA -0.122 4.198 4.320 0.000 0.000 0.207 155 K C 2.226 178.801 176.600 -0.042 0.000 1.049 155 K CA 1.620 57.853 56.287 -0.091 0.000 0.933 155 K CB -0.126 32.341 32.500 -0.055 0.000 0.714 155 K HN 0.471 nan 8.250 nan 0.000 0.438 156 H N -1.787 117.298 119.070 0.024 0.000 2.370 156 H HA 0.118 4.674 4.556 0.000 0.000 0.304 156 H C 0.745 176.083 175.328 0.017 0.000 1.055 156 H CA 0.585 56.648 56.048 0.026 0.000 1.373 156 H CB -0.250 29.535 29.762 0.038 0.000 1.423 156 H HN 0.230 nan 8.280 nan 0.000 0.533 157 G N 3.328 112.304 108.800 0.294 0.000 2.387 157 G HA2 -0.213 3.747 3.960 0.000 0.000 0.270 157 G HA3 -0.213 3.747 3.960 0.000 0.000 0.270 157 G C -0.331 174.673 174.900 0.173 0.000 0.957 157 G CA 0.225 45.443 45.100 0.197 0.000 1.352 157 G HN 0.340 nan 8.290 nan 0.000 0.457 158 I N 1.683 122.360 120.570 0.177 0.000 2.474 158 I HA 0.399 4.569 4.170 0.000 0.000 0.287 158 I C 0.467 176.602 176.117 0.031 0.000 1.048 158 I CA -0.564 60.763 61.300 0.044 0.000 1.383 158 I CB 1.518 39.488 38.000 -0.050 0.000 1.412 158 I HN 0.169 nan 8.210 nan 0.000 0.531 159 K N 5.234 125.639 120.400 0.008 0.000 2.827 159 K HA 0.224 4.544 4.320 0.000 0.000 0.186 159 K C -0.107 176.476 176.600 -0.029 0.000 1.093 159 K CA -0.375 55.909 56.287 -0.005 0.000 0.993 159 K CB 1.017 33.517 32.500 0.000 0.000 1.199 159 K HN 0.367 nan 8.250 nan 0.000 0.598 160 D N 0.766 121.143 120.400 -0.037 0.000 2.075 160 D HA -0.089 4.551 4.640 0.000 0.000 0.196 160 D C 0.678 176.920 176.300 -0.096 0.000 0.985 160 D CA 1.168 55.135 54.000 -0.054 0.000 0.834 160 D CB 0.312 41.087 40.800 -0.041 0.000 0.987 160 D HN 0.184 nan 8.370 nan 0.000 0.452 161 R N 0.426 120.833 120.500 -0.156 0.000 2.532 161 R HA 0.317 4.657 4.340 0.000 0.000 0.295 161 R C 1.535 177.714 176.300 -0.201 0.000 0.968 161 R CA -0.347 55.591 56.100 -0.269 0.000 0.916 161 R CB 1.312 31.239 30.300 -0.622 0.000 1.124 161 R HN 0.016 nan 8.270 nan 0.000 0.463 162 I N 0.164 120.640 120.570 -0.156 0.000 2.530 162 I HA -0.214 3.956 4.170 0.000 0.000 0.257 162 I C 0.681 176.773 176.117 -0.041 0.000 1.179 162 I CA 1.498 62.753 61.300 -0.075 0.000 1.440 162 I CB -0.192 37.777 38.000 -0.051 0.000 1.087 162 I HN 0.588 nan 8.210 nan 0.000 0.440 163 N N 1.184 119.841 118.700 -0.071 0.000 2.230 163 N HA 0.327 5.067 4.740 0.000 0.000 0.202 163 N C 0.541 176.174 175.510 0.204 0.000 1.119 163 N CA -0.076 53.028 53.050 0.090 0.000 0.851 163 N CB 0.572 39.178 38.487 0.198 0.000 0.990 163 N HN 0.398 nan 8.380 nan 0.000 0.497 164 A N 1.482 124.368 122.820 0.110 0.000 2.406 164 A HA 0.389 4.709 4.320 0.000 0.000 0.243 164 A C 0.233 177.890 177.584 0.121 0.000 1.082 164 A CA -0.161 52.005 52.037 0.215 0.000 0.786 164 A CB 0.114 19.175 19.000 0.101 0.000 1.029 164 A HN 0.350 nan 8.150 nan 0.000 0.495 165 I N -0.892 119.735 120.570 0.095 0.000 2.389 165 I HA 0.572 4.742 4.170 0.000 0.000 0.288 165 I C -2.854 173.281 176.117 0.031 0.000 0.999 165 I CA -2.688 58.632 61.300 0.034 0.000 1.129 165 I CB 2.003 39.987 38.000 -0.028 0.000 1.288 165 I HN 0.237 nan 8.210 nan 0.000 0.444 166 P HA 0.246 nan 4.420 nan 0.000 0.272 166 P C -0.722 176.620 177.300 0.069 0.000 1.223 166 P CA -0.217 62.944 63.100 0.100 0.000 0.784 166 P CB 1.112 32.911 31.700 0.165 0.000 0.923 167 V N 1.498 121.477 119.914 0.108 0.000 2.962 167 V HA 0.240 4.360 4.120 0.000 0.000 0.313 167 V C -0.356 175.756 176.094 0.030 0.000 1.099 167 V CA -0.857 61.457 62.300 0.024 0.000 0.971 167 V CB 1.978 33.786 31.823 -0.024 0.000 1.028 167 V HN 0.479 nan 8.190 nan 0.000 0.430 168 D N 2.610 122.959 120.400 -0.085 0.000 2.488 168 D HA 0.294 4.934 4.640 0.000 0.000 0.238 168 D C 0.195 176.326 176.300 -0.282 0.000 1.138 168 D CA 0.246 54.115 54.000 -0.218 0.000 0.873 168 D CB 1.237 41.900 40.800 -0.229 0.000 1.183 168 D HN 0.746 nan 8.370 nan 0.000 0.458 169 A N 1.877 124.462 122.820 -0.392 0.000 2.276 169 A HA 0.438 4.758 4.320 0.000 0.000 0.300 169 A C 0.155 177.334 177.584 -0.674 0.000 1.235 169 A CA -0.807 50.875 52.037 -0.592 0.000 0.867 169 A CB 0.545 19.288 19.000 -0.429 0.000 1.137 169 A HN 0.425 nan 8.150 nan 0.000 0.527 170 V N 0.703 120.221 119.914 -0.660 0.000 2.275 170 V HA 0.589 4.709 4.120 0.000 0.000 0.272 170 V C -0.272 175.614 176.094 -0.347 0.000 1.028 170 V CA -0.188 61.907 62.300 -0.342 0.000 0.810 170 V CB -0.433 31.286 31.823 -0.174 0.000 1.043 170 V HN 0.711 nan 8.190 nan 0.000 0.453 171 F N 1.728 121.699 119.950 0.035 0.000 2.602 171 F HA 0.344 4.871 4.527 0.000 0.000 0.284 171 F C 1.908 177.731 175.800 0.038 0.000 1.111 171 F CA 0.439 58.455 58.000 0.026 0.000 1.405 171 F CB 0.106 39.125 39.000 0.032 0.000 1.121 171 F HN 0.542 nan 8.300 nan 0.000 0.603 172 S N 2.465 118.304 115.700 0.232 0.000 2.596 172 S HA 0.014 4.484 4.470 0.000 0.000 0.298 172 S C -1.815 172.863 174.600 0.130 0.000 1.255 172 S CA -0.878 57.421 58.200 0.165 0.000 1.083 172 S CB 0.507 63.792 63.200 0.141 0.000 0.837 172 S HN -0.098 nan 8.310 nan 0.000 0.499 173 P HA 0.135 nan 4.420 nan 0.000 0.249 173 P C -0.832 176.532 177.300 0.106 0.000 1.241 173 P CA 0.234 63.390 63.100 0.093 0.000 0.781 173 P CB 0.240 31.987 31.700 0.077 0.000 1.088 174 V N 0.424 120.410 119.914 0.119 0.000 2.448 174 V HA 0.298 4.418 4.120 0.000 0.000 0.295 174 V C 1.422 177.599 176.094 0.137 0.000 1.025 174 V CA -0.475 61.912 62.300 0.146 0.000 0.859 174 V CB 2.346 34.261 31.823 0.154 0.000 0.988 174 V HN -0.075 nan 8.190 nan 0.000 0.431 175 R N 3.591 124.180 120.500 0.148 0.000 2.075 175 R HA 0.219 4.559 4.340 0.000 0.000 0.220 175 R C 0.453 176.832 176.300 0.131 0.000 1.118 175 R CA 0.626 56.787 56.100 0.102 0.000 0.986 175 R CB 0.453 30.771 30.300 0.029 0.000 0.884 175 R HN 0.807 nan 8.270 nan 0.000 0.439 176 R N -0.847 119.796 120.500 0.238 0.000 2.707 176 R HA 0.493 4.833 4.340 0.000 0.000 0.272 176 R C -1.460 175.084 176.300 0.408 0.000 1.011 176 R CA -0.892 55.377 56.100 0.282 0.000 0.893 176 R CB 1.936 32.367 30.300 0.218 0.000 1.233 176 R HN -0.160 nan 8.270 nan 0.000 0.464 177 V N 0.505 120.608 119.914 0.316 0.000 2.715 177 V HA 0.912 5.032 4.120 0.000 0.000 0.310 177 V C -0.704 175.566 176.094 0.293 0.000 1.054 177 V CA -0.495 61.976 62.300 0.285 0.000 0.928 177 V CB 1.798 33.764 31.823 0.239 0.000 1.007 177 V HN 1.021 nan 8.190 nan 0.000 0.437 178 A N 4.197 127.174 122.820 0.261 0.000 2.488 178 A HA 0.892 5.212 4.320 0.000 0.000 0.295 178 A C -1.294 176.434 177.584 0.240 0.000 1.045 178 A CA -0.461 51.705 52.037 0.215 0.000 0.703 178 A CB 1.406 20.522 19.000 0.194 0.000 1.271 178 A HN 1.260 nan 8.150 nan 0.000 0.400 179 F N 0.025 120.023 119.950 0.080 0.000 2.578 179 F HA 0.823 5.350 4.527 0.000 0.000 0.311 179 F C -0.601 175.236 175.800 0.061 0.000 1.094 179 F CA -0.628 57.413 58.000 0.067 0.000 0.923 179 F CB 1.656 40.701 39.000 0.076 0.000 1.230 179 F HN 0.526 nan 8.300 nan 0.000 0.450 180 Q N 2.333 122.183 119.800 0.084 0.000 2.375 180 Q HA 0.648 4.988 4.340 0.000 0.000 0.271 180 Q C -1.535 174.544 176.000 0.131 0.000 1.074 180 Q CA -1.312 54.494 55.803 0.005 0.000 0.808 180 Q CB 3.419 32.153 28.738 -0.007 0.000 1.327 180 Q HN 0.718 nan 8.270 nan 0.000 0.441 181 V N 2.504 122.482 119.914 0.106 0.000 2.266 181 V HA 0.175 4.296 4.120 0.000 0.000 0.271 181 V C -0.237 175.901 176.094 0.073 0.000 1.032 181 V CA -0.629 61.749 62.300 0.130 0.000 0.806 181 V CB 0.743 32.671 31.823 0.174 0.000 1.052 181 V HN 0.709 nan 8.190 nan 0.000 0.449 182 E N 2.574 122.810 120.200 0.060 0.000 2.242 182 E HA 0.407 4.757 4.350 0.000 0.000 0.275 182 E C -1.010 175.612 176.600 0.036 0.000 1.002 182 E CA -0.910 55.513 56.400 0.038 0.000 0.841 182 E CB 1.452 31.169 29.700 0.028 0.000 1.109 182 E HN 0.547 nan 8.360 nan 0.000 0.394 183 D N 2.197 122.612 120.400 0.026 0.000 2.455 183 D HA 0.012 4.652 4.640 0.000 0.000 0.241 183 D C -0.157 176.154 176.300 0.019 0.000 1.138 183 D CA 0.680 54.692 54.000 0.020 0.000 0.877 183 D CB 1.280 42.088 40.800 0.013 0.000 1.187 183 D HN 0.475 nan 8.370 nan 0.000 0.451 184 T N 0.211 114.776 114.554 0.018 0.000 2.893 184 T HA 0.508 4.858 4.350 0.000 0.000 0.291 184 T C -0.764 173.942 174.700 0.011 0.000 1.028 184 T CA -1.161 60.949 62.100 0.016 0.000 0.995 184 T CB 1.354 70.236 68.868 0.023 0.000 1.051 184 T HN 0.481 nan 8.240 nan 0.000 0.470 185 R N 2.907 123.413 120.500 0.009 0.000 2.294 185 R HA 0.760 5.100 4.340 0.000 0.000 0.319 185 R C -1.232 175.072 176.300 0.007 0.000 0.984 185 R CA -0.981 55.123 56.100 0.006 0.000 0.861 185 R CB 0.938 31.241 30.300 0.005 0.000 1.104 185 R HN 0.409 nan 8.270 nan 0.000 0.451 186 L N 4.232 125.458 121.223 0.005 0.000 2.316 186 L HA 0.392 4.732 4.340 0.000 0.000 0.280 186 L C 1.279 178.151 176.870 0.003 0.000 1.006 186 L CA 0.278 55.122 54.840 0.005 0.000 0.836 186 L CB 1.688 43.751 42.059 0.006 0.000 1.221 186 L HN 0.983 nan 8.230 nan 0.000 0.418 187 G N 3.381 112.183 108.800 0.003 0.000 3.011 187 G HA2 -0.466 3.495 3.960 0.000 0.000 0.312 187 G HA3 -0.466 3.495 3.960 0.000 0.000 0.312 187 G C 1.018 175.918 174.900 0.000 0.000 1.189 187 G CA 1.772 46.873 45.100 0.002 0.000 1.054 187 G HN 0.806 nan 8.290 nan 0.000 0.823 188 Q N -1.046 118.754 119.800 -0.001 0.000 1.984 188 Q HA 0.169 4.509 4.340 0.000 0.000 0.196 188 Q C 1.392 177.390 176.000 -0.005 0.000 0.975 188 Q CA 0.837 56.639 55.803 -0.002 0.000 0.827 188 Q CB 0.103 28.840 28.738 -0.003 0.000 0.894 188 Q HN 0.324 nan 8.270 nan 0.000 0.438 189 R N 0.814 121.310 120.500 -0.007 0.000 2.393 189 R HA 0.284 4.624 4.340 0.000 0.000 0.315 189 R C 0.052 176.346 176.300 -0.010 0.000 0.952 189 R CA -0.110 55.984 56.100 -0.010 0.000 0.842 189 R CB 1.288 31.578 30.300 -0.016 0.000 1.163 189 R HN 0.287 nan 8.270 nan 0.000 0.450 190 T N 1.313 115.862 114.554 -0.008 0.000 2.995 190 T HA -0.086 4.264 4.350 0.000 0.000 0.269 190 T C 0.133 174.828 174.700 -0.009 0.000 1.091 190 T CA 0.949 63.045 62.100 -0.006 0.000 1.128 190 T CB -0.209 68.656 68.868 -0.004 0.000 0.891 190 T HN 0.638 nan 8.240 nan 0.000 0.492 191 D N 2.604 122.995 120.400 -0.015 0.000 2.398 191 D HA 0.212 4.852 4.640 0.000 0.000 0.250 191 D C -0.209 176.074 176.300 -0.029 0.000 1.287 191 D CA 0.148 54.135 54.000 -0.021 0.000 0.992 191 D CB 0.145 40.927 40.800 -0.029 0.000 1.071 191 D HN 0.331 nan 8.370 nan 0.000 0.514 192 L N 0.961 122.174 121.223 -0.017 0.000 2.415 192 L HA 0.418 4.758 4.340 0.000 0.000 0.256 192 L C -0.674 176.199 176.870 0.004 0.000 1.010 192 L CA -1.121 53.710 54.840 -0.015 0.000 0.826 192 L CB 2.289 44.345 42.059 -0.004 0.000 1.405 192 L HN 0.051 nan 8.230 nan 0.000 0.410 193 D N 0.538 120.948 120.400 0.016 0.000 2.252 193 D HA 0.483 5.123 4.640 0.000 0.000 0.245 193 D C -0.884 175.458 176.300 0.070 0.000 1.009 193 D CA -0.483 53.547 54.000 0.051 0.000 0.870 193 D CB 2.249 43.092 40.800 0.071 0.000 1.251 193 D HN 0.236 nan 8.370 nan 0.000 0.460 194 K N 2.304 122.752 120.400 0.080 0.000 2.579 194 K HA 0.407 4.727 4.320 0.000 0.000 0.250 194 K C -1.784 174.882 176.600 0.109 0.000 0.952 194 K CA -0.818 55.519 56.287 0.084 0.000 0.857 194 K CB 0.970 33.506 32.500 0.061 0.000 1.123 194 K HN 0.276 nan 8.250 nan 0.000 0.433 195 L N 4.371 125.671 121.223 0.128 0.000 2.272 195 L HA 0.460 4.800 4.340 0.000 0.000 0.289 195 L C -0.781 176.183 176.870 0.156 0.000 1.032 195 L CA 0.224 55.162 54.840 0.162 0.000 0.810 195 L CB 1.416 43.568 42.059 0.155 0.000 1.205 195 L HN 0.662 nan 8.230 nan 0.000 0.422 196 T N 4.438 119.089 114.554 0.161 0.000 2.833 196 T HA 0.573 4.923 4.350 0.000 0.000 0.297 196 T C -0.528 174.271 174.700 0.165 0.000 1.015 196 T CA -0.670 61.507 62.100 0.128 0.000 0.963 196 T CB 0.481 69.380 68.868 0.051 0.000 0.955 196 T HN 0.709 nan 8.240 nan 0.000 0.449 197 L N 2.496 123.835 121.223 0.194 0.000 2.296 197 L HA 0.787 5.127 4.340 0.000 0.000 0.286 197 L C -0.076 176.845 176.870 0.085 0.000 1.023 197 L CA -1.314 53.658 54.840 0.219 0.000 0.812 197 L CB 1.265 43.484 42.059 0.267 0.000 1.223 197 L HN 0.685 nan 8.230 nan 0.000 0.421 198 R N 3.539 124.036 120.500 -0.005 0.000 2.229 198 R HA 0.744 5.085 4.340 0.000 0.000 0.328 198 R C -1.269 174.952 176.300 -0.133 0.000 1.009 198 R CA -0.635 55.347 56.100 -0.196 0.000 0.864 198 R CB 1.245 31.412 30.300 -0.221 0.000 1.085 198 R HN 0.557 nan 8.270 nan 0.000 0.453 199 I N 2.185 122.674 120.570 -0.135 0.000 2.474 199 I HA 0.364 4.534 4.170 0.000 0.000 0.294 199 I C -0.569 175.546 176.117 -0.003 0.000 1.005 199 I CA -0.553 60.764 61.300 0.028 0.000 1.113 199 I CB 1.473 39.587 38.000 0.190 0.000 1.289 199 I HN 0.508 nan 8.210 nan 0.000 0.436 200 W N 4.473 125.870 121.300 0.161 0.000 2.520 200 W HA 0.614 5.274 4.660 0.000 0.000 0.323 200 W C -0.597 175.970 176.519 0.079 0.000 1.062 200 W CA -0.546 56.848 57.345 0.081 0.000 1.215 200 W CB 2.240 31.672 29.460 -0.048 0.000 1.340 200 W HN 0.388 nan 8.180 nan 0.000 0.516 201 T N -1.140 113.594 114.554 0.300 0.000 2.893 201 T HA 0.091 4.441 4.350 0.000 0.000 0.293 201 T C 0.727 175.513 174.700 0.142 0.000 1.027 201 T CA -0.682 61.532 62.100 0.190 0.000 0.988 201 T CB 2.172 71.133 68.868 0.156 0.000 1.043 201 T HN 0.443 nan 8.240 nan 0.000 0.461 202 D N 0.893 121.352 120.400 0.097 0.000 2.351 202 D HA 0.021 4.661 4.640 0.000 0.000 0.216 202 D C 1.555 177.882 176.300 0.045 0.000 0.968 202 D CA 1.363 55.397 54.000 0.056 0.000 0.899 202 D CB -0.427 40.393 40.800 0.034 0.000 0.907 202 D HN 1.124 nan 8.370 nan 0.000 0.514 203 G N -0.237 108.596 108.800 0.056 0.000 2.391 203 G HA2 -0.327 3.633 3.960 0.000 0.000 0.204 203 G HA3 -0.327 3.633 3.960 0.000 0.000 0.204 203 G C 1.126 176.037 174.900 0.017 0.000 1.012 203 G CA 0.688 45.812 45.100 0.040 0.000 0.651 203 G HN 0.410 nan 8.290 nan 0.000 0.494 204 S N -0.106 115.592 115.700 -0.004 0.000 2.368 204 S HA 0.051 4.521 4.470 0.000 0.000 0.226 204 S C 1.504 176.099 174.600 -0.008 0.000 1.044 204 S CA 2.983 61.160 58.200 -0.040 0.000 1.062 204 S CB -0.509 62.659 63.200 -0.054 0.000 0.931 204 S HN 1.864 nan 8.310 nan 0.000 0.440 205 V N -2.211 117.718 119.914 0.026 0.000 3.166 205 V HA 0.761 4.881 4.120 0.000 0.000 0.317 205 V C 0.079 176.214 176.094 0.069 0.000 1.136 205 V CA -0.693 61.632 62.300 0.043 0.000 1.035 205 V CB 1.269 33.120 31.823 0.046 0.000 1.110 205 V HN 0.147 nan 8.190 nan 0.000 0.450 206 T N 0.932 115.533 114.554 0.079 0.000 2.944 206 T HA 0.538 4.888 4.350 0.000 0.000 0.284 206 T C -1.965 172.825 174.700 0.149 0.000 1.010 206 T CA -1.441 60.723 62.100 0.108 0.000 1.025 206 T CB 1.714 70.642 68.868 0.100 0.000 1.079 206 T HN 0.727 nan 8.240 nan 0.000 0.516 207 P HA -0.035 nan 4.420 nan 0.000 0.216 207 P C 1.561 179.099 177.300 0.397 0.000 1.153 207 P CA 0.720 64.002 63.100 0.303 0.000 0.858 207 P CB 0.105 31.948 31.700 0.239 0.000 0.789 208 L N -0.390 121.076 121.223 0.405 0.000 2.056 208 L HA -0.174 4.167 4.340 0.000 0.000 0.207 208 L C 2.307 179.186 176.870 0.015 0.000 1.078 208 L CA 1.749 56.672 54.840 0.138 0.000 0.749 208 L CB -0.667 41.503 42.059 0.184 0.000 0.901 208 L HN -0.061 nan 8.230 nan 0.000 0.433 209 E N -0.394 119.843 120.200 0.062 0.000 2.058 209 E HA -0.273 4.077 4.350 0.000 0.000 0.194 209 E C 2.146 178.755 176.600 0.015 0.000 0.997 209 E CA 1.183 57.599 56.400 0.027 0.000 0.801 209 E CB -0.283 29.442 29.700 0.041 0.000 0.746 209 E HN 0.650 nan 8.360 nan 0.000 0.450 210 A N 1.775 124.626 122.820 0.051 0.000 1.851 210 A HA -0.204 4.116 4.320 0.000 0.000 0.216 210 A C 2.255 179.847 177.584 0.013 0.000 1.195 210 A CA 1.470 53.537 52.037 0.050 0.000 0.622 210 A CB -0.812 18.248 19.000 0.100 0.000 0.831 210 A HN 0.252 nan 8.150 nan 0.000 0.444 211 L N 0.790 122.010 121.223 -0.005 0.000 2.021 211 L HA -0.271 4.070 4.340 0.000 0.000 0.215 211 L C 1.846 178.639 176.870 -0.128 0.000 1.074 211 L CA 2.716 57.503 54.840 -0.088 0.000 0.760 211 L CB -1.105 40.789 42.059 -0.275 0.000 0.889 211 L HN 0.545 nan 8.230 nan 0.000 0.433 212 N N -1.299 117.320 118.700 -0.135 0.000 2.084 212 N HA -0.231 4.509 4.740 0.000 0.000 0.190 212 N C 1.745 177.196 175.510 -0.098 0.000 1.030 212 N CA 1.492 54.461 53.050 -0.134 0.000 0.849 212 N CB -0.184 38.234 38.487 -0.114 0.000 1.012 212 N HN 0.551 nan 8.380 nan 0.000 0.423 213 Q N 0.765 120.526 119.800 -0.065 0.000 2.096 213 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 213 Q C 2.259 178.222 176.000 -0.061 0.000 0.982 213 Q CA 1.562 57.332 55.803 -0.054 0.000 0.850 213 Q CB -0.184 28.537 28.738 -0.028 0.000 0.901 213 Q HN 0.404 nan 8.270 nan 0.000 0.422 214 A N 0.581 123.372 122.820 -0.050 0.000 1.851 214 A HA -0.189 4.131 4.320 0.000 0.000 0.216 214 A C 2.378 179.920 177.584 -0.070 0.000 1.195 214 A CA 1.787 53.798 52.037 -0.043 0.000 0.622 214 A CB -1.041 17.944 19.000 -0.026 0.000 0.831 214 A HN 0.231 nan 8.150 nan 0.000 0.444 215 V N 0.240 120.097 119.914 -0.094 0.000 2.568 215 V HA -0.226 3.895 4.120 0.000 0.000 0.253 215 V C 2.573 178.598 176.094 -0.115 0.000 1.072 215 V CA 2.173 64.406 62.300 -0.112 0.000 1.084 215 V CB -0.763 30.971 31.823 -0.149 0.000 0.676 215 V HN 0.501 nan 8.190 nan 0.000 0.469 216 E N 0.050 120.181 120.200 -0.116 0.000 2.072 216 E HA -0.066 4.285 4.350 0.000 0.000 0.190 216 E C 2.159 178.665 176.600 -0.157 0.000 0.982 216 E CA 1.073 57.397 56.400 -0.127 0.000 0.803 216 E CB -0.188 29.444 29.700 -0.113 0.000 0.755 216 E HN 0.606 nan 8.360 nan 0.000 0.453 217 I N 0.796 121.275 120.570 -0.152 0.000 2.264 217 I HA -0.276 3.894 4.170 0.000 0.000 0.248 217 I C 2.458 178.424 176.117 -0.251 0.000 1.111 217 I CA 0.582 61.745 61.300 -0.228 0.000 1.382 217 I CB -0.247 37.668 38.000 -0.142 0.000 1.060 217 I HN 0.080 nan 8.210 nan 0.000 0.418 218 L N 0.660 121.816 121.223 -0.111 0.000 2.027 218 L HA -0.143 4.197 4.340 0.000 0.000 0.206 218 L C 2.645 179.475 176.870 -0.067 0.000 1.074 218 L CA 1.743 56.560 54.840 -0.038 0.000 0.745 218 L CB -0.645 41.394 42.059 -0.035 0.000 0.898 218 L HN 0.073 nan 8.230 nan 0.000 0.433 219 R N -0.217 120.216 120.500 -0.112 0.000 2.081 219 R HA -0.165 4.175 4.340 0.000 0.000 0.235 219 R C 2.108 178.298 176.300 -0.184 0.000 1.131 219 R CA 1.819 57.846 56.100 -0.121 0.000 0.960 219 R CB -0.234 29.992 30.300 -0.124 0.000 0.856 219 R HN 0.546 nan 8.270 nan 0.000 0.436 220 E N -0.880 119.166 120.200 -0.258 0.000 2.160 220 E HA -0.207 4.143 4.350 0.000 0.000 0.195 220 E C 1.796 178.058 176.600 -0.563 0.000 0.991 220 E CA 0.997 57.154 56.400 -0.405 0.000 0.810 220 E CB -0.108 29.353 29.700 -0.398 0.000 0.742 220 E HN 0.475 nan 8.360 nan 0.000 0.466 221 H N -0.369 118.531 119.070 -0.284 0.000 2.482 221 H HA 0.018 4.574 4.556 0.000 0.000 0.286 221 H C 1.838 177.004 175.328 -0.269 0.000 1.017 221 H CA 0.451 56.395 56.048 -0.173 0.000 1.322 221 H CB 0.192 29.939 29.762 -0.025 0.000 1.426 221 H HN 0.064 nan 8.280 nan 0.000 0.546 222 L N -0.051 121.121 121.223 -0.084 0.000 2.275 222 L HA -0.071 4.269 4.340 0.000 0.000 0.215 222 L C 2.353 179.219 176.870 -0.007 0.000 1.119 222 L CA 1.376 56.214 54.840 -0.003 0.000 0.790 222 L CB -0.750 41.337 42.059 0.045 0.000 0.919 222 L HN 0.188 nan 8.230 nan 0.000 0.443 223 T N -2.358 112.090 114.554 -0.176 0.000 3.067 223 T HA -0.102 4.248 4.350 0.000 0.000 0.257 223 T C 1.439 176.068 174.700 -0.119 0.000 1.105 223 T CA 0.304 62.313 62.100 -0.151 0.000 1.104 223 T CB -0.139 68.582 68.868 -0.245 0.000 0.925 223 T HN 0.174 nan 8.240 nan 0.000 0.498 224 Y N 0.163 120.388 120.300 -0.126 0.000 2.632 224 Y HA 0.256 4.806 4.550 0.000 0.000 0.301 224 Y C 1.043 176.848 175.900 -0.158 0.000 1.172 224 Y CA -0.480 57.526 58.100 -0.156 0.000 1.328 224 Y CB -0.843 37.494 38.460 -0.204 0.000 1.016 224 Y HN 0.384 nan 8.280 nan 0.000 0.529 225 F N -2.027 118.001 119.950 0.129 0.000 2.692 225 F HA 0.036 4.563 4.527 0.000 0.000 0.303 225 F C 2.073 177.903 175.800 0.049 0.000 1.114 225 F CA -0.147 57.896 58.000 0.072 0.000 1.361 225 F CB 0.179 39.203 39.000 0.040 0.000 1.063 225 F HN -0.092 nan 8.300 nan 0.000 0.550 226 S N 0.455 116.282 115.700 0.211 0.000 2.317 226 S HA -0.086 4.384 4.470 0.000 0.000 0.212 226 S C 0.909 175.572 174.600 0.105 0.000 1.030 226 S CA 0.504 58.783 58.200 0.132 0.000 0.970 226 S CB -0.268 62.986 63.200 0.090 0.000 0.928 226 S HN 0.400 nan 8.310 nan 0.000 0.451 227 N N 2.722 121.479 118.700 0.095 0.000 2.415 227 N HA 0.279 5.019 4.740 0.000 0.000 0.246 227 N C -2.953 172.597 175.510 0.067 0.000 1.078 227 N CA -0.876 52.215 53.050 0.068 0.000 0.942 227 N CB 0.512 39.032 38.487 0.055 0.000 1.140 227 N HN 0.126 nan 8.380 nan 0.000 0.501 228 P HA 0.173 nan 4.420 nan 0.000 0.273 228 P C -0.436 176.886 177.300 0.037 0.000 1.250 228 P CA -0.196 62.934 63.100 0.050 0.000 0.793 228 P CB 0.664 32.386 31.700 0.037 0.000 1.011 229 Q N 0.000 119.819 119.800 0.031 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 229 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481