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 2a68_1_A 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N -1.229 119.990 121.223 -0.006 0.000 2.586 2 L HA 0.353 4.693 4.340 0.000 0.000 0.204 2 L C 0.950 177.817 176.870 -0.005 0.000 1.053 2 L CA 0.352 55.189 54.840 -0.005 0.000 0.856 2 L CB 0.039 42.096 42.059 -0.004 0.000 1.192 2 L HN 0.949 nan 8.230 nan 0.000 0.484 3 D N -0.395 120.002 120.400 -0.005 0.000 2.306 3 D HA -0.088 4.552 4.640 0.000 0.000 0.239 3 D C 2.098 178.395 176.300 -0.006 0.000 1.105 3 D CA 1.279 55.276 54.000 -0.004 0.000 0.950 3 D CB 0.241 41.039 40.800 -0.004 0.000 1.036 3 D HN -0.084 nan 8.370 nan 0.000 0.428 4 S N -1.401 114.294 115.700 -0.007 0.000 2.425 4 S HA 0.013 4.483 4.470 0.000 0.000 0.225 4 S C 1.682 176.273 174.600 -0.015 0.000 1.024 4 S CA 0.855 59.049 58.200 -0.010 0.000 0.951 4 S CB -0.043 63.151 63.200 -0.010 0.000 0.796 4 S HN 0.005 nan 8.310 nan 0.000 0.498 5 K N 0.802 121.193 120.400 -0.015 0.000 2.137 5 K HA 0.244 4.564 4.320 0.000 0.000 0.202 5 K C 1.782 178.373 176.600 -0.015 0.000 1.052 5 K CA 0.428 56.704 56.287 -0.019 0.000 0.961 5 K CB -0.311 32.178 32.500 -0.019 0.000 0.741 5 K HN 0.240 nan 8.250 nan 0.000 0.452 6 L N 1.258 122.474 121.223 -0.011 0.000 2.093 6 L HA -0.046 4.294 4.340 0.000 0.000 0.208 6 L C 0.446 177.313 176.870 -0.006 0.000 1.085 6 L CA 1.565 56.401 54.840 -0.007 0.000 0.755 6 L CB -0.131 41.925 42.059 -0.005 0.000 0.904 6 L HN -0.105 nan 8.230 nan 0.000 0.435 7 K N 1.036 121.432 120.400 -0.007 0.000 2.021 7 K HA 0.319 4.639 4.320 0.000 0.000 0.238 7 K C -0.701 175.893 176.600 -0.010 0.000 1.149 7 K CA 0.215 56.498 56.287 -0.006 0.000 1.105 7 K CB -0.389 32.108 32.500 -0.005 0.000 1.246 7 K HN 0.398 nan 8.250 nan 0.000 0.307 8 A N 3.875 126.692 122.820 -0.007 0.000 2.454 8 A HA 0.516 4.836 4.320 0.000 0.000 0.302 8 A C -2.624 174.962 177.584 0.005 0.000 1.079 8 A CA -1.779 50.252 52.037 -0.010 0.000 0.731 8 A CB 0.942 19.935 19.000 -0.012 0.000 1.299 8 A HN 0.340 nan 8.150 nan 0.000 0.413 9 P HA 0.068 nan 4.420 nan 0.000 0.251 9 P C -0.497 176.848 177.300 0.075 0.000 1.154 9 P CA 0.523 63.645 63.100 0.036 0.000 0.805 9 P CB 0.117 31.840 31.700 0.037 0.000 0.759 10 V N 6.598 126.550 119.914 0.062 0.000 2.381 10 V HA 0.030 4.150 4.120 0.000 0.000 0.257 10 V C 0.446 176.608 176.094 0.113 0.000 1.057 10 V CA -0.092 62.252 62.300 0.075 0.000 1.013 10 V CB -0.955 30.888 31.823 0.033 0.000 1.069 10 V HN 0.386 nan 8.190 nan 0.000 0.484 11 F N 5.767 125.719 119.950 0.004 0.000 2.462 11 F HA 0.388 4.915 4.527 0.000 0.000 0.360 11 F C 0.815 176.623 175.800 0.014 0.000 1.134 11 F CA 0.067 58.080 58.000 0.022 0.000 1.148 11 F CB 0.733 39.751 39.000 0.030 0.000 1.147 11 F HN 0.516 nan 8.300 nan 0.000 0.550 12 T N 4.628 119.053 114.554 -0.215 0.000 2.855 12 T HA 0.778 5.128 4.350 0.000 0.000 0.281 12 T C -1.098 173.403 174.700 -0.330 0.000 1.007 12 T CA -0.608 61.394 62.100 -0.163 0.000 1.009 12 T CB 1.407 70.204 68.868 -0.119 0.000 0.983 12 T HN 0.294 nan 8.240 nan 0.000 0.455 13 V N 3.826 123.595 119.914 -0.241 0.000 2.789 13 V HA 0.687 4.807 4.120 0.000 0.000 0.311 13 V C -0.437 175.453 176.094 -0.339 0.000 1.073 13 V CA -1.146 60.916 62.300 -0.398 0.000 0.921 13 V CB 2.165 33.804 31.823 -0.307 0.000 1.009 13 V HN 0.952 nan 8.190 nan 0.000 0.426 14 R N 1.537 121.766 120.500 -0.451 0.000 2.507 14 R HA 0.623 4.963 4.340 0.000 0.000 0.298 14 R C -0.809 175.244 176.300 -0.412 0.000 1.087 14 R CA -0.304 55.584 56.100 -0.354 0.000 0.917 14 R CB 1.978 32.087 30.300 -0.317 0.000 1.173 14 R HN 0.829 nan 8.270 nan 0.000 0.472 15 T N 0.611 114.985 114.554 -0.301 0.000 2.879 15 T HA 0.247 4.597 4.350 0.000 0.000 0.290 15 T C -1.130 173.487 174.700 -0.139 0.000 0.993 15 T CA -0.684 61.270 62.100 -0.243 0.000 0.975 15 T CB 1.723 70.472 68.868 -0.198 0.000 0.981 15 T HN 0.322 nan 8.240 nan 0.000 0.439 16 Q N 3.210 122.949 119.800 -0.102 0.000 2.333 16 Q HA 0.559 4.899 4.340 0.000 0.000 0.268 16 Q C 0.608 176.626 176.000 0.030 0.000 1.007 16 Q CA 0.725 56.508 55.803 -0.034 0.000 0.810 16 Q CB 1.027 29.748 28.738 -0.029 0.000 1.264 16 Q HN 1.408 nan 8.270 nan 0.000 0.452 17 G N 4.145 112.962 108.800 0.029 0.000 2.645 17 G HA2 -0.305 3.655 3.960 0.000 0.000 0.246 17 G HA3 -0.305 3.655 3.960 0.000 0.000 0.246 17 G C 0.141 175.076 174.900 0.059 0.000 1.322 17 G CA 0.148 45.278 45.100 0.051 0.000 0.898 17 G HN 0.752 nan 8.290 nan 0.000 0.573 18 R N 0.028 120.571 120.500 0.072 0.000 2.397 18 R HA 0.262 4.602 4.340 0.000 0.000 0.241 18 R C 1.669 178.033 176.300 0.107 0.000 0.914 18 R CA 0.801 56.947 56.100 0.077 0.000 1.071 18 R CB 0.382 30.718 30.300 0.060 0.000 1.116 18 R HN 0.449 nan 8.270 nan 0.000 0.524 19 E N 0.734 121.016 120.200 0.136 0.000 2.045 19 E HA 0.038 4.388 4.350 0.000 0.000 0.190 19 E C -0.103 176.643 176.600 0.243 0.000 0.968 19 E CA 0.891 57.402 56.400 0.185 0.000 0.813 19 E CB 0.048 29.866 29.700 0.197 0.000 0.780 19 E HN 0.224 nan 8.360 nan 0.000 0.455 20 Y N -0.442 119.909 120.300 0.085 0.000 2.361 20 Y HA 0.542 5.092 4.550 0.000 0.000 0.332 20 Y C -0.236 175.595 175.900 -0.115 0.000 1.101 20 Y CA -0.744 57.335 58.100 -0.035 0.000 1.137 20 Y CB 1.468 39.977 38.460 0.082 0.000 1.207 20 Y HN 0.044 nan 8.280 nan 0.000 0.463 21 G N 5.539 114.493 108.800 0.257 0.000 2.513 21 G HA2 0.236 4.196 3.960 0.000 0.000 0.282 21 G HA3 0.236 4.196 3.960 0.000 0.000 0.282 21 G C -1.833 172.975 174.900 -0.153 0.000 1.397 21 G CA -0.682 44.363 45.100 -0.092 0.000 1.291 21 G HN 0.647 nan 8.290 nan 0.000 0.596 22 E N 0.937 120.862 120.200 -0.459 0.000 2.313 22 E HA 0.563 4.913 4.350 0.000 0.000 0.272 22 E C -1.145 175.164 176.600 -0.485 0.000 1.038 22 E CA -0.353 55.883 56.400 -0.274 0.000 0.863 22 E CB 1.841 31.357 29.700 -0.307 0.000 1.060 22 E HN 0.380 nan 8.360 nan 0.000 0.402 23 F N 0.986 120.810 119.950 -0.211 0.000 2.745 23 F HA 0.240 4.767 4.527 0.000 0.000 0.343 23 F C -0.469 175.124 175.800 -0.345 0.000 1.196 23 F CA -0.940 56.851 58.000 -0.348 0.000 1.021 23 F CB 1.285 40.083 39.000 -0.338 0.000 1.297 23 F HN 0.112 nan 8.300 nan 0.000 0.486 24 V N 4.427 124.199 119.914 -0.237 0.000 2.612 24 V HA 0.580 4.700 4.120 0.000 0.000 0.301 24 V C -0.587 175.378 176.094 -0.216 0.000 1.046 24 V CA -0.820 61.383 62.300 -0.162 0.000 0.946 24 V CB 2.192 33.947 31.823 -0.113 0.000 1.003 24 V HN 0.636 nan 8.190 nan 0.000 0.459 25 L N 4.415 125.582 121.223 -0.094 0.000 2.676 25 L HA 0.623 4.963 4.340 0.000 0.000 0.262 25 L C -1.005 175.869 176.870 0.006 0.000 0.965 25 L CA 0.050 54.870 54.840 -0.034 0.000 0.920 25 L CB 1.259 43.331 42.059 0.021 0.000 1.260 25 L HN 0.863 nan 8.230 nan 0.000 0.422 26 E N 5.201 125.407 120.200 0.010 0.000 2.430 26 E HA 0.633 4.983 4.350 0.000 0.000 0.279 26 E C -3.146 173.462 176.600 0.013 0.000 1.003 26 E CA -2.000 54.409 56.400 0.015 0.000 0.801 26 E CB 2.486 32.195 29.700 0.015 0.000 1.313 26 E HN 0.232 nan 8.360 nan 0.000 0.459 27 P HA 0.479 nan 4.420 nan 0.000 0.278 27 P C -0.750 176.553 177.300 0.006 0.000 1.258 27 P CA -0.546 62.562 63.100 0.013 0.000 0.811 27 P CB 0.774 32.481 31.700 0.012 0.000 1.063 28 L N 0.737 121.973 121.223 0.022 0.000 2.393 28 L HA 0.305 4.645 4.340 0.000 0.000 0.260 28 L C 0.888 177.800 176.870 0.070 0.000 1.002 28 L CA -0.956 53.896 54.840 0.020 0.000 0.818 28 L CB 2.118 44.211 42.059 0.057 0.000 1.369 28 L HN 0.340 nan 8.230 nan 0.000 0.412 29 E N 1.039 121.296 120.200 0.096 0.000 4.494 29 E HA -0.046 4.304 4.350 0.000 0.000 0.580 29 E C -0.108 176.600 176.600 0.179 0.000 0.917 29 E CA 0.154 56.645 56.400 0.152 0.000 3.932 29 E CB 0.135 29.964 29.700 0.215 0.000 2.079 29 E HN 0.262 nan 8.360 nan 0.000 0.319 30 R N -0.474 120.135 120.500 0.182 0.000 2.229 30 R HA 0.337 4.677 4.340 0.000 0.000 0.328 30 R C 0.010 176.351 176.300 0.069 0.000 1.009 30 R CA 0.561 56.724 56.100 0.105 0.000 0.864 30 R CB 0.474 30.808 30.300 0.057 0.000 1.085 30 R HN 0.579 nan 8.270 nan 0.000 0.453 31 G N 3.846 112.681 108.800 0.058 0.000 2.338 31 G HA2 -0.303 3.657 3.960 0.000 0.000 0.296 31 G HA3 -0.303 3.657 3.960 0.000 0.000 0.296 31 G C 0.075 174.948 174.900 -0.047 0.000 1.040 31 G CA 0.688 45.791 45.100 0.006 0.000 1.004 31 G HN 0.671 nan 8.290 nan 0.000 0.509 32 F N -0.461 119.500 119.950 0.019 0.000 2.602 32 F HA 0.261 4.788 4.527 0.000 0.000 0.284 32 F C 2.581 178.373 175.800 -0.014 0.000 1.111 32 F CA 0.809 58.808 58.000 -0.001 0.000 1.405 32 F CB 0.142 39.139 39.000 -0.005 0.000 1.121 32 F HN 0.281 nan 8.300 nan 0.000 0.603 33 G N -0.057 108.874 108.800 0.217 0.000 2.469 33 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 33 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 33 G C 1.734 176.656 174.900 0.037 0.000 1.136 33 G CA 1.365 46.539 45.100 0.124 0.000 0.759 33 G HN 0.252 nan 8.290 nan 0.000 0.562 34 V N 0.609 120.600 119.914 0.129 0.000 2.323 34 V HA -0.135 3.985 4.120 0.000 0.000 0.244 34 V C 3.170 179.249 176.094 -0.025 0.000 1.041 34 V CA 2.386 64.775 62.300 0.148 0.000 1.025 34 V CB -0.591 31.352 31.823 0.201 0.000 0.656 34 V HN 0.414 nan 8.190 nan 0.000 0.451 35 T N 0.406 114.949 114.554 -0.019 0.000 2.778 35 T HA -0.169 4.181 4.350 0.000 0.000 0.269 35 T C 1.677 176.374 174.700 -0.004 0.000 1.050 35 T CA 1.699 63.771 62.100 -0.047 0.000 1.137 35 T CB -0.162 68.599 68.868 -0.179 0.000 0.860 35 T HN 0.316 nan 8.240 nan 0.000 0.468 36 L N -0.193 121.024 121.223 -0.010 0.000 2.189 36 L HA 0.242 4.582 4.340 0.000 0.000 0.199 36 L C 3.116 179.823 176.870 -0.272 0.000 1.074 36 L CA 0.898 55.696 54.840 -0.070 0.000 0.783 36 L CB -1.181 40.871 42.059 -0.012 0.000 0.955 36 L HN 0.282 nan 8.230 nan 0.000 0.460 37 G N 0.337 108.788 108.800 -0.582 0.000 2.505 37 G HA2 -0.362 3.598 3.960 0.000 0.000 0.220 37 G HA3 -0.362 3.598 3.960 0.000 0.000 0.220 37 G C 1.314 175.675 174.900 -0.897 0.000 1.145 37 G CA 1.311 45.729 45.100 -1.137 0.000 0.761 37 G HN 0.413 nan 8.290 nan 0.000 0.571 38 N N 0.835 119.162 118.700 -0.622 0.000 2.058 38 N HA -0.078 4.662 4.740 0.000 0.000 0.191 38 N C -0.263 175.232 175.510 -0.024 0.000 1.037 38 N CA 1.262 54.287 53.050 -0.041 0.000 0.848 38 N CB -0.250 38.302 38.487 0.108 0.000 1.021 38 N HN 0.180 nan 8.380 nan 0.000 0.422 39 P HA -0.125 nan 4.420 nan 0.000 0.215 39 P C 1.544 178.834 177.300 -0.016 0.000 1.157 39 P CA 0.993 64.084 63.100 -0.015 0.000 0.868 39 P CB -0.090 31.602 31.700 -0.014 0.000 0.788 40 L N -0.893 120.295 121.223 -0.057 0.000 2.081 40 L HA -0.218 4.122 4.340 0.000 0.000 0.212 40 L C 2.764 179.622 176.870 -0.019 0.000 1.080 40 L CA 1.768 56.576 54.840 -0.053 0.000 0.754 40 L CB -0.855 41.142 42.059 -0.102 0.000 0.893 40 L HN 0.036 nan 8.230 nan 0.000 0.433 41 R N 0.803 121.305 120.500 0.003 0.000 2.070 41 R HA -0.170 4.170 4.340 0.000 0.000 0.233 41 R C 2.456 178.798 176.300 0.070 0.000 1.137 41 R CA 1.457 57.601 56.100 0.073 0.000 0.945 41 R CB -0.126 30.272 30.300 0.164 0.000 0.845 41 R HN 0.262 nan 8.270 nan 0.000 0.430 42 R N 0.018 120.555 120.500 0.062 0.000 2.127 42 R HA -0.120 4.220 4.340 0.000 0.000 0.238 42 R C 2.218 178.549 176.300 0.052 0.000 1.134 42 R CA 1.321 57.456 56.100 0.057 0.000 0.975 42 R CB -0.190 30.138 30.300 0.047 0.000 0.865 42 R HN 0.295 nan 8.270 nan 0.000 0.447 43 I N 0.457 121.054 120.570 0.045 0.000 2.235 43 I HA -0.163 4.007 4.170 0.000 0.000 0.241 43 I C 2.221 178.367 176.117 0.048 0.000 1.085 43 I CA 1.023 62.353 61.300 0.050 0.000 1.378 43 I CB -0.903 37.123 38.000 0.043 0.000 1.076 43 I HN 0.142 nan 8.210 nan 0.000 0.415 44 L N 0.012 121.256 121.223 0.036 0.000 2.270 44 L HA -0.228 4.112 4.340 0.000 0.000 0.217 44 L C 2.294 179.201 176.870 0.062 0.000 1.107 44 L CA 1.291 56.153 54.840 0.037 0.000 0.772 44 L CB -0.260 41.815 42.059 0.026 0.000 0.902 44 L HN 0.214 nan 8.230 nan 0.000 0.439 45 L N -2.635 118.630 121.223 0.070 0.000 2.362 45 L HA 0.010 4.350 4.340 0.000 0.000 0.204 45 L C 2.473 179.392 176.870 0.080 0.000 1.060 45 L CA 0.888 55.775 54.840 0.079 0.000 0.827 45 L CB -0.130 41.976 42.059 0.079 0.000 1.027 45 L HN 0.232 nan 8.230 nan 0.000 0.474 46 S N -1.731 114.014 115.700 0.074 0.000 2.412 46 S HA -0.022 4.448 4.470 0.000 0.000 0.223 46 S C 1.971 176.620 174.600 0.083 0.000 1.048 46 S CA 0.657 58.904 58.200 0.079 0.000 0.954 46 S CB -0.268 62.973 63.200 0.069 0.000 0.840 46 S HN 0.256 nan 8.310 nan 0.000 0.503 47 S N 2.094 117.840 115.700 0.077 0.000 2.371 47 S HA 0.264 4.734 4.470 0.000 0.000 0.224 47 S C 0.956 175.592 174.600 0.061 0.000 1.029 47 S CA 0.230 58.476 58.200 0.076 0.000 0.978 47 S CB -0.652 62.599 63.200 0.084 0.000 0.833 47 S HN 0.462 nan 8.310 nan 0.000 0.466 48 I N 4.408 125.011 120.570 0.055 0.000 2.692 48 I HA 0.113 4.283 4.170 0.000 0.000 0.284 48 I C -2.170 173.973 176.117 0.043 0.000 1.159 48 I CA -1.671 59.654 61.300 0.042 0.000 1.423 48 I CB 0.584 38.609 38.000 0.041 0.000 1.380 48 I HN 0.097 nan 8.210 nan 0.000 0.580 49 P HA 0.378 nan 4.420 nan 0.000 0.290 49 P C -0.497 176.791 177.300 -0.021 0.000 1.275 49 P CA -0.139 62.944 63.100 -0.030 0.000 0.841 49 P CB 2.240 33.907 31.700 -0.056 0.000 1.042 50 G N 0.838 109.609 108.800 -0.048 0.000 2.896 50 G HA2 0.684 4.644 3.960 0.000 0.000 0.247 50 G HA3 0.684 4.644 3.960 0.000 0.000 0.247 50 G C -1.249 173.647 174.900 -0.008 0.000 1.187 50 G CA -0.442 44.653 45.100 -0.007 0.000 0.837 50 G HN 0.670 nan 8.290 nan 0.000 0.559 51 T N -2.821 111.780 114.554 0.078 0.000 2.893 51 T HA 0.854 5.204 4.350 0.000 0.000 0.293 51 T C -0.615 174.213 174.700 0.212 0.000 1.027 51 T CA 0.046 62.210 62.100 0.106 0.000 0.988 51 T CB 1.818 70.532 68.868 -0.256 0.000 1.043 51 T HN 2.112 nan 8.240 nan 0.000 0.461 52 A N 1.825 124.799 122.820 0.256 0.000 2.594 52 A HA 0.646 4.966 4.320 0.000 0.000 0.296 52 A C -0.599 176.992 177.584 0.011 0.000 1.061 52 A CA -0.898 51.149 52.037 0.017 0.000 0.689 52 A CB 1.381 20.227 19.000 -0.257 0.000 1.280 52 A HN 1.055 nan 8.150 nan 0.000 0.406 53 V N 2.379 122.276 119.914 -0.029 0.000 2.458 53 V HA 0.106 4.226 4.120 0.000 0.000 0.287 53 V C 1.179 177.274 176.094 0.003 0.000 1.009 53 V CA 1.399 63.698 62.300 -0.003 0.000 1.091 53 V CB 0.312 32.131 31.823 -0.005 0.000 0.960 53 V HN 0.979 nan 8.190 nan 0.000 0.476 54 T N 2.583 117.172 114.554 0.058 0.000 3.044 54 T HA 0.149 4.499 4.350 0.000 0.000 0.250 54 T C 0.587 175.304 174.700 0.029 0.000 1.081 54 T CA 0.814 62.980 62.100 0.110 0.000 1.040 54 T CB 0.242 69.203 68.868 0.154 0.000 0.962 54 T HN 0.654 nan 8.240 nan 0.000 0.506 55 S N -0.019 115.691 115.700 0.018 0.000 2.578 55 S HA 0.601 5.071 4.470 0.000 0.000 0.272 55 S C -2.080 172.546 174.600 0.043 0.000 1.145 55 S CA -0.619 57.580 58.200 -0.002 0.000 0.835 55 S CB 1.372 64.542 63.200 -0.049 0.000 1.104 55 S HN -0.058 nan 8.310 nan 0.000 0.458 56 V N 3.355 123.304 119.914 0.058 0.000 2.971 56 V HA 0.633 4.753 4.120 0.000 0.000 0.309 56 V C -1.815 174.376 176.094 0.161 0.000 1.130 56 V CA -0.658 61.701 62.300 0.098 0.000 0.964 56 V CB 2.054 33.919 31.823 0.070 0.000 1.029 56 V HN 0.875 nan 8.190 nan 0.000 0.427 57 Y N 5.070 125.377 120.300 0.011 0.000 2.373 57 Y HA 0.618 5.168 4.550 0.000 0.000 0.327 57 Y C -0.811 175.087 175.900 -0.004 0.000 1.036 57 Y CA -1.415 56.683 58.100 -0.003 0.000 1.265 57 Y CB 0.808 39.267 38.460 -0.001 0.000 1.108 57 Y HN 0.465 nan 8.280 nan 0.000 0.471 58 I N 4.884 125.270 120.570 -0.308 0.000 2.519 58 I HA 0.166 4.336 4.170 0.000 0.000 0.287 58 I C 1.374 176.986 176.117 -0.843 0.000 1.047 58 I CA 0.081 61.124 61.300 -0.428 0.000 1.381 58 I CB 1.285 39.156 38.000 -0.215 0.000 1.417 58 I HN 0.707 nan 8.210 nan 0.000 0.540 59 E N 2.298 122.064 120.200 -0.724 0.000 2.072 59 E HA -0.165 4.185 4.350 0.000 0.000 0.190 59 E C 0.559 176.989 176.600 -0.283 0.000 0.982 59 E CA 1.051 57.029 56.400 -0.702 0.000 0.803 59 E CB 0.300 29.784 29.700 -0.361 0.000 0.755 59 E HN 0.570 nan 8.360 nan 0.000 0.453 60 D N 0.239 120.529 120.400 -0.182 0.000 2.354 60 D HA 0.019 4.659 4.640 0.000 0.000 0.209 60 D C 0.029 176.289 176.300 -0.066 0.000 1.015 60 D CA 0.167 54.118 54.000 -0.081 0.000 0.867 60 D CB 0.704 41.464 40.800 -0.066 0.000 0.933 60 D HN -0.082 nan 8.370 nan 0.000 0.520 61 V N 1.706 121.557 119.914 -0.106 0.000 2.583 61 V HA 0.058 4.178 4.120 0.000 0.000 0.287 61 V C 1.311 177.386 176.094 -0.031 0.000 1.051 61 V CA -0.028 62.210 62.300 -0.103 0.000 1.010 61 V CB 1.804 33.548 31.823 -0.131 0.000 0.988 61 V HN -0.072 nan 8.190 nan 0.000 0.478 62 L N 4.033 125.220 121.223 -0.059 0.000 2.349 62 L HA 0.234 4.574 4.340 0.000 0.000 0.200 62 L C 1.032 177.927 176.870 0.042 0.000 1.064 62 L CA 0.608 55.472 54.840 0.040 0.000 0.821 62 L CB -0.264 41.860 42.059 0.108 0.000 1.027 62 L HN 0.824 nan 8.230 nan 0.000 0.476 63 H N -1.677 117.380 119.070 -0.021 0.000 2.615 63 H HA 0.278 4.834 4.556 0.000 0.000 0.346 63 H C 0.129 175.355 175.328 -0.171 0.000 1.200 63 H CA -0.643 55.347 56.048 -0.096 0.000 1.264 63 H CB 1.189 30.907 29.762 -0.073 0.000 1.699 63 H HN 0.048 nan 8.280 nan 0.000 0.567 64 E N 0.699 120.734 120.200 -0.274 0.000 2.274 64 E HA -0.047 4.303 4.350 0.000 0.000 0.194 64 E C 0.131 176.537 176.600 -0.324 0.000 0.996 64 E CA 0.370 56.520 56.400 -0.416 0.000 0.840 64 E CB 0.017 29.327 29.700 -0.651 0.000 0.772 64 E HN 0.566 nan 8.360 nan 0.000 0.491 65 F N 0.726 120.799 119.950 0.206 0.000 2.713 65 F HA 0.201 4.728 4.527 0.000 0.000 0.294 65 F C 0.553 176.424 175.800 0.117 0.000 1.152 65 F CA -0.878 57.234 58.000 0.187 0.000 1.385 65 F CB 0.620 39.753 39.000 0.223 0.000 0.981 65 F HN -0.175 nan 8.300 nan 0.000 0.514 66 S N -0.442 115.261 115.700 0.005 0.000 2.713 66 S HA 0.421 4.891 4.470 0.000 0.000 0.283 66 S C 0.087 174.676 174.600 -0.018 0.000 1.161 66 S CA -0.588 57.552 58.200 -0.099 0.000 0.999 66 S CB 1.890 64.860 63.200 -0.383 0.000 1.039 66 S HN 0.129 nan 8.310 nan 0.000 0.548 67 T N 1.051 115.597 114.554 -0.013 0.000 2.824 67 T HA 0.615 4.965 4.350 0.000 0.000 0.282 67 T C -0.869 173.818 174.700 -0.021 0.000 0.993 67 T CA -0.632 61.467 62.100 -0.002 0.000 0.967 67 T CB 0.059 68.939 68.868 0.020 0.000 0.960 67 T HN 0.424 nan 8.240 nan 0.000 0.441 68 I N 6.661 127.216 120.570 -0.024 0.000 2.353 68 I HA 0.363 4.533 4.170 0.000 0.000 0.293 68 I C -2.063 174.042 176.117 -0.020 0.000 0.992 68 I CA -2.590 58.690 61.300 -0.032 0.000 1.268 68 I CB 1.795 39.769 38.000 -0.045 0.000 1.387 68 I HN 0.460 nan 8.210 nan 0.000 0.478 69 P HA 0.080 nan 4.420 nan 0.000 0.269 69 P C 0.841 178.132 177.300 -0.015 0.000 1.215 69 P CA 0.411 63.503 63.100 -0.013 0.000 0.780 69 P CB 0.628 32.320 31.700 -0.013 0.000 0.898 70 G N 0.606 109.401 108.800 -0.009 0.000 2.196 70 G HA2 -0.229 3.731 3.960 0.000 0.000 0.268 70 G HA3 -0.229 3.731 3.960 0.000 0.000 0.268 70 G C -0.029 174.867 174.900 -0.007 0.000 0.975 70 G CA 0.256 45.350 45.100 -0.009 0.000 0.648 70 G HN 0.523 nan 8.290 nan 0.000 0.538 71 V N 1.565 121.476 119.914 -0.006 0.000 2.326 71 V HA 0.386 4.506 4.120 0.000 0.000 0.281 71 V C 1.453 177.554 176.094 0.012 0.000 1.015 71 V CA 0.080 62.380 62.300 0.001 0.000 0.823 71 V CB 1.348 33.165 31.823 -0.009 0.000 1.009 71 V HN 0.415 nan 8.190 nan 0.000 0.436 72 K N 3.765 124.178 120.400 0.023 0.000 2.001 72 K HA -0.144 4.176 4.320 0.000 0.000 0.214 72 K C 0.838 177.452 176.600 0.024 0.000 1.050 72 K CA 1.489 57.790 56.287 0.023 0.000 0.934 72 K CB 0.185 32.702 32.500 0.028 0.000 0.718 72 K HN 0.769 nan 8.250 nan 0.000 0.443 73 E N 2.359 122.581 120.200 0.035 0.000 2.418 73 E HA -0.006 4.344 4.350 0.000 0.000 0.261 73 E C -0.425 176.192 176.600 0.029 0.000 1.070 73 E CA 0.060 56.481 56.400 0.034 0.000 0.931 73 E CB 0.299 30.030 29.700 0.052 0.000 0.954 73 E HN 0.406 nan 8.360 nan 0.000 0.439 74 D N -0.516 119.904 120.400 0.034 0.000 2.277 74 D HA 0.168 4.808 4.640 0.000 0.000 0.250 74 D C 0.983 177.307 176.300 0.040 0.000 1.032 74 D CA -0.837 53.186 54.000 0.038 0.000 0.947 74 D CB 0.938 41.772 40.800 0.056 0.000 1.159 74 D HN 0.075 nan 8.370 nan 0.000 0.460 75 V N 1.091 121.022 119.914 0.028 0.000 2.278 75 V HA -0.294 3.826 4.120 0.000 0.000 0.251 75 V C 2.209 178.326 176.094 0.039 0.000 1.062 75 V CA 1.841 64.148 62.300 0.013 0.000 1.038 75 V CB -0.553 31.255 31.823 -0.026 0.000 0.646 75 V HN 0.613 nan 8.190 nan 0.000 0.447 76 V N -0.703 119.262 119.914 0.084 0.000 2.490 76 V HA -0.268 3.852 4.120 0.000 0.000 0.250 76 V C 2.317 178.460 176.094 0.081 0.000 1.061 76 V CA 2.126 64.492 62.300 0.110 0.000 1.064 76 V CB -0.666 31.277 31.823 0.201 0.000 0.670 76 V HN 0.596 nan 8.190 nan 0.000 0.461 77 E N -0.077 120.164 120.200 0.067 0.000 2.107 77 E HA -0.109 4.241 4.350 0.000 0.000 0.191 77 E C 2.137 178.768 176.600 0.053 0.000 0.982 77 E CA 1.002 57.434 56.400 0.053 0.000 0.809 77 E CB -0.072 29.654 29.700 0.042 0.000 0.756 77 E HN 0.615 nan 8.360 nan 0.000 0.459 78 I N 1.091 121.692 120.570 0.053 0.000 2.193 78 I HA -0.232 3.938 4.170 0.000 0.000 0.240 78 I C 2.441 178.591 176.117 0.055 0.000 1.084 78 I CA 0.870 62.204 61.300 0.057 0.000 1.365 78 I CB -0.426 37.600 38.000 0.043 0.000 1.064 78 I HN 0.201 nan 8.210 nan 0.000 0.410 79 I N -0.496 120.101 120.570 0.045 0.000 2.530 79 I HA -0.251 3.919 4.170 0.000 0.000 0.257 79 I C 2.400 178.541 176.117 0.039 0.000 1.179 79 I CA 1.532 62.856 61.300 0.040 0.000 1.440 79 I CB -0.462 37.554 38.000 0.027 0.000 1.087 79 I HN 0.231 nan 8.210 nan 0.000 0.440 80 L N 1.344 122.594 121.223 0.045 0.000 2.068 80 L HA -0.098 4.242 4.340 0.000 0.000 0.204 80 L C 2.181 179.075 176.870 0.041 0.000 1.076 80 L CA 1.605 56.470 54.840 0.042 0.000 0.753 80 L CB -0.415 41.672 42.059 0.046 0.000 0.910 80 L HN 0.198 nan 8.230 nan 0.000 0.439 81 N N -0.227 118.504 118.700 0.052 0.000 2.289 81 N HA -0.168 4.572 4.740 0.000 0.000 0.184 81 N C 1.763 177.310 175.510 0.061 0.000 1.016 81 N CA 1.288 54.375 53.050 0.062 0.000 0.872 81 N CB -0.226 38.314 38.487 0.088 0.000 0.973 81 N HN 0.320 nan 8.380 nan 0.000 0.433 82 L N 0.433 121.692 121.223 0.060 0.000 2.141 82 L HA -0.095 4.245 4.340 0.000 0.000 0.209 82 L C 1.756 178.640 176.870 0.023 0.000 1.094 82 L CA 1.015 55.889 54.840 0.057 0.000 0.763 82 L CB -0.219 41.879 42.059 0.066 0.000 0.908 82 L HN 0.147 nan 8.230 nan 0.000 0.437 83 K N -0.014 120.393 120.400 0.012 0.000 2.280 83 K HA -0.187 4.133 4.320 0.000 0.000 0.202 83 K C 1.807 178.404 176.600 -0.005 0.000 1.047 83 K CA 0.988 57.266 56.287 -0.014 0.000 0.942 83 K CB -0.015 32.473 32.500 -0.019 0.000 0.739 83 K HN 0.176 nan 8.250 nan 0.000 0.457 84 E N 0.672 120.881 120.200 0.015 0.000 2.285 84 E HA -0.046 4.304 4.350 0.000 0.000 0.194 84 E C -0.013 176.598 176.600 0.018 0.000 0.997 84 E CA 0.087 56.500 56.400 0.020 0.000 0.845 84 E CB 0.124 29.844 29.700 0.033 0.000 0.782 84 E HN 0.086 nan 8.360 nan 0.000 0.491 85 L N 0.877 122.109 121.223 0.015 0.000 2.462 85 L HA 0.128 4.468 4.340 0.000 0.000 0.272 85 L C -0.487 176.371 176.870 -0.019 0.000 1.166 85 L CA -0.056 54.785 54.840 0.002 0.000 0.880 85 L CB 1.036 43.091 42.059 -0.008 0.000 1.142 85 L HN -0.144 nan 8.230 nan 0.000 0.473 86 V N 7.660 127.562 119.914 -0.020 0.000 2.357 86 V HA 0.684 4.804 4.120 0.000 0.000 0.284 86 V C -0.362 175.696 176.094 -0.060 0.000 1.018 86 V CA -0.003 62.278 62.300 -0.032 0.000 0.841 86 V CB 1.492 33.309 31.823 -0.010 0.000 0.991 86 V HN 0.912 nan 8.190 nan 0.000 0.437 87 V N 4.565 124.417 119.914 -0.104 0.000 3.096 87 V HA 0.806 4.926 4.120 0.000 0.000 0.319 87 V C -0.382 175.584 176.094 -0.213 0.000 1.103 87 V CA -1.023 61.193 62.300 -0.140 0.000 1.016 87 V CB 1.873 33.602 31.823 -0.155 0.000 1.090 87 V HN 1.138 nan 8.190 nan 0.000 0.449 88 R N 2.312 122.691 120.500 -0.200 0.000 2.569 88 R HA 0.501 4.841 4.340 0.000 0.000 0.293 88 R C -1.652 174.576 176.300 -0.120 0.000 1.186 88 R CA -0.526 55.437 56.100 -0.228 0.000 0.956 88 R CB 1.247 31.491 30.300 -0.094 0.000 1.196 88 R HN 0.822 nan 8.270 nan 0.000 0.444 89 F N 2.316 122.267 119.950 0.002 0.000 2.403 89 F HA 0.441 4.968 4.527 0.000 0.000 0.326 89 F C 0.731 176.531 175.800 0.001 0.000 1.081 89 F CA -1.236 56.763 58.000 -0.002 0.000 1.041 89 F CB 0.900 39.896 39.000 -0.006 0.000 1.234 89 F HN 0.250 nan 8.300 nan 0.000 0.503 90 L N 0.142 121.519 121.223 0.257 0.000 2.416 90 L HA 0.210 4.550 4.340 0.000 0.000 0.216 90 L C -0.073 176.867 176.870 0.118 0.000 1.098 90 L CA 0.562 55.489 54.840 0.146 0.000 0.840 90 L CB -0.204 41.908 42.059 0.088 0.000 0.981 90 L HN 0.752 nan 8.230 nan 0.000 0.462 91 N N -2.240 116.518 118.700 0.096 0.000 2.484 91 N HA 0.251 4.991 4.740 0.000 0.000 0.269 91 N C -2.234 173.251 175.510 -0.043 0.000 1.237 91 N CA -1.268 51.800 53.050 0.030 0.000 0.838 91 N CB 1.980 40.470 38.487 0.005 0.000 1.593 91 N HN -0.406 nan 8.380 nan 0.000 0.485 92 P HA -0.221 nan 4.420 nan 0.000 0.218 92 P C 0.756 177.971 177.300 -0.141 0.000 1.152 92 P CA 1.871 64.924 63.100 -0.078 0.000 0.857 92 P CB 0.068 31.743 31.700 -0.042 0.000 0.787 93 S N -1.881 113.749 115.700 -0.117 0.000 2.441 93 S HA -0.154 4.316 4.470 0.000 0.000 0.242 93 S C 0.761 175.242 174.600 -0.197 0.000 1.018 93 S CA 0.984 59.110 58.200 -0.123 0.000 0.988 93 S CB -0.971 62.179 63.200 -0.084 0.000 0.778 93 S HN 0.027 nan 8.310 nan 0.000 0.498 94 L N 1.886 122.911 121.223 -0.331 0.000 2.297 94 L HA 0.422 4.762 4.340 0.000 0.000 0.277 94 L C 1.094 177.469 176.870 -0.824 0.000 1.040 94 L CA 0.095 54.598 54.840 -0.561 0.000 0.867 94 L CB 1.045 42.688 42.059 -0.694 0.000 1.244 94 L HN 0.118 nan 8.230 nan 0.000 0.433 95 Q N 0.378 119.905 119.800 -0.454 0.000 2.274 95 Q HA 0.127 4.467 4.340 0.000 0.000 0.198 95 Q C 0.456 176.337 176.000 -0.198 0.000 0.955 95 Q CA 0.635 56.253 55.803 -0.308 0.000 0.859 95 Q CB 0.580 29.227 28.738 -0.153 0.000 0.956 95 Q HN 0.544 nan 8.270 nan 0.000 0.516 96 T N 0.437 114.907 114.554 -0.141 0.000 2.892 96 T HA 0.490 4.840 4.350 0.000 0.000 0.311 96 T C -1.196 173.487 174.700 -0.028 0.000 1.033 96 T CA -0.574 61.511 62.100 -0.026 0.000 0.991 96 T CB 0.908 69.775 68.868 -0.002 0.000 0.981 96 T HN -0.126 nan 8.240 nan 0.000 0.457 97 V N 5.450 125.384 119.914 0.033 0.000 2.370 97 V HA 0.438 4.558 4.120 0.000 0.000 0.283 97 V C 0.590 176.716 176.094 0.054 0.000 1.023 97 V CA -0.691 61.633 62.300 0.040 0.000 0.857 97 V CB 1.720 33.601 31.823 0.096 0.000 0.985 97 V HN 0.985 nan 8.190 nan 0.000 0.443 98 T N 6.965 121.544 114.554 0.043 0.000 2.747 98 T HA 0.468 4.818 4.350 0.000 0.000 0.301 98 T C -0.176 174.565 174.700 0.070 0.000 0.952 98 T CA -0.219 61.916 62.100 0.057 0.000 0.983 98 T CB 0.211 69.117 68.868 0.063 0.000 0.930 98 T HN 0.228 nan 8.240 nan 0.000 0.494 99 L N 4.334 125.579 121.223 0.037 0.000 2.349 99 L HA 0.438 4.778 4.340 0.000 0.000 0.275 99 L C -0.247 176.860 176.870 0.395 0.000 1.115 99 L CA -0.147 54.725 54.840 0.055 0.000 0.820 99 L CB 0.552 42.337 42.059 -0.457 0.000 1.135 99 L HN 0.428 nan 8.230 nan 0.000 0.445 100 L N 4.404 125.908 121.223 0.468 0.000 2.342 100 L HA 0.690 5.030 4.340 0.000 0.000 0.271 100 L C -0.705 176.253 176.870 0.146 0.000 1.008 100 L CA -0.173 54.864 54.840 0.328 0.000 0.818 100 L CB 1.755 43.908 42.059 0.158 0.000 1.296 100 L HN 0.423 nan 8.230 nan 0.000 0.427 101 L N 2.779 123.891 121.223 -0.184 0.000 2.565 101 L HA 0.502 4.842 4.340 0.000 0.000 0.261 101 L C -1.448 175.250 176.870 -0.287 0.000 0.932 101 L CA -0.565 54.006 54.840 -0.448 0.000 0.878 101 L CB 1.949 43.271 42.059 -1.228 0.000 1.333 101 L HN 0.664 nan 8.230 nan 0.000 0.409 102 K N 3.920 124.196 120.400 -0.207 0.000 2.565 102 K HA 0.834 5.154 4.320 0.000 0.000 0.249 102 K C -1.842 174.680 176.600 -0.131 0.000 0.958 102 K CA -0.304 55.893 56.287 -0.149 0.000 0.806 102 K CB 2.115 34.557 32.500 -0.097 0.000 1.194 102 K HN 0.645 nan 8.250 nan 0.000 0.434 103 A N 3.454 126.197 122.820 -0.127 0.000 2.475 103 A HA 0.610 4.930 4.320 0.000 0.000 0.301 103 A C -1.366 176.169 177.584 -0.082 0.000 1.059 103 A CA -0.661 51.314 52.037 -0.103 0.000 0.710 103 A CB 1.769 20.699 19.000 -0.117 0.000 1.288 103 A HN 0.758 nan 8.150 nan 0.000 0.408 104 E N 0.228 120.390 120.200 -0.063 0.000 2.392 104 E HA 0.595 4.945 4.350 0.000 0.000 0.269 104 E C 0.414 176.989 176.600 -0.042 0.000 0.924 104 E CA 0.232 56.602 56.400 -0.051 0.000 0.784 104 E CB 2.198 31.872 29.700 -0.043 0.000 1.292 104 E HN 1.873 nan 8.360 nan 0.000 0.447 105 G N 2.043 110.823 108.800 -0.035 0.000 2.692 105 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 105 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 105 G C -2.158 172.726 174.900 -0.026 0.000 1.340 105 G CA -0.476 44.608 45.100 -0.027 0.000 0.896 105 G HN 0.487 nan 8.290 nan 0.000 0.570 106 P HA 0.101 nan 4.420 nan 0.000 0.314 106 P C 0.168 177.457 177.300 -0.019 0.000 1.521 106 P CA 1.327 64.418 63.100 -0.015 0.000 0.754 106 P CB -0.717 30.976 31.700 -0.011 0.000 1.692 107 K N -1.057 119.326 120.400 -0.029 0.000 2.267 107 K HA 0.481 4.801 4.320 0.000 0.000 0.246 107 K C -0.535 176.034 176.600 -0.051 0.000 0.954 107 K CA -0.991 55.274 56.287 -0.037 0.000 0.824 107 K CB 2.032 34.506 32.500 -0.044 0.000 1.167 107 K HN -0.056 nan 8.250 nan 0.000 0.431 108 E N 1.420 121.582 120.200 -0.062 0.000 2.259 108 E HA 0.155 4.505 4.350 0.000 0.000 0.281 108 E C -0.720 175.782 176.600 -0.163 0.000 1.027 108 E CA -0.891 55.441 56.400 -0.114 0.000 0.838 108 E CB 1.654 31.294 29.700 -0.100 0.000 1.066 108 E HN 0.253 nan 8.360 nan 0.000 0.401 109 V N 4.666 124.446 119.914 -0.223 0.000 2.353 109 V HA 0.136 4.256 4.120 0.000 0.000 0.264 109 V C 0.248 176.209 176.094 -0.222 0.000 1.049 109 V CA -0.283 61.898 62.300 -0.197 0.000 0.896 109 V CB 0.034 31.753 31.823 -0.172 0.000 1.025 109 V HN 0.557 nan 8.190 nan 0.000 0.475 110 K N 2.837 123.151 120.400 -0.143 0.000 2.210 110 K HA 0.696 5.016 4.320 0.000 0.000 0.236 110 K C 1.283 177.889 176.600 0.010 0.000 1.016 110 K CA -0.292 55.949 56.287 -0.077 0.000 0.913 110 K CB 1.514 33.987 32.500 -0.045 0.000 1.141 110 K HN 0.505 nan 8.250 nan 0.000 0.462 111 A N 1.239 124.113 122.820 0.090 0.000 2.067 111 A HA -0.143 4.177 4.320 0.000 0.000 0.219 111 A C 1.867 179.588 177.584 0.227 0.000 1.158 111 A CA 1.121 53.294 52.037 0.227 0.000 0.661 111 A CB -0.509 18.593 19.000 0.170 0.000 0.801 111 A HN 0.745 nan 8.150 nan 0.000 0.452 112 R N 0.004 120.573 120.500 0.113 0.000 2.237 112 R HA -0.114 4.226 4.340 0.000 0.000 0.219 112 R C 0.128 176.480 176.300 0.087 0.000 1.080 112 R CA 1.703 57.858 56.100 0.093 0.000 0.995 112 R CB -0.809 29.521 30.300 0.049 0.000 0.875 112 R HN 0.316 nan 8.270 nan 0.000 0.462 113 D N 0.344 120.772 120.400 0.047 0.000 2.371 113 D HA 0.045 4.685 4.640 0.000 0.000 0.221 113 D C -0.309 175.962 176.300 -0.048 0.000 0.986 113 D CA 0.411 54.393 54.000 -0.030 0.000 0.899 113 D CB -0.153 40.581 40.800 -0.111 0.000 0.902 113 D HN 0.092 nan 8.370 nan 0.000 0.530 114 F N 1.039 120.987 119.950 -0.003 0.000 2.495 114 F HA 0.110 4.637 4.527 0.000 0.000 0.365 114 F C 0.489 176.295 175.800 0.009 0.000 1.090 114 F CA -1.265 56.737 58.000 0.004 0.000 1.235 114 F CB 0.465 39.473 39.000 0.012 0.000 1.119 114 F HN -0.157 nan 8.300 nan 0.000 0.562 115 L N 4.736 126.083 121.223 0.207 0.000 2.513 115 L HA 0.324 4.664 4.340 0.000 0.000 0.272 115 L C -2.600 174.356 176.870 0.144 0.000 1.187 115 L CA -1.857 53.062 54.840 0.132 0.000 0.895 115 L CB -1.082 41.033 42.059 0.092 0.000 1.147 115 L HN 0.272 nan 8.230 nan 0.000 0.483 116 P HA 0.173 nan 4.420 nan 0.000 0.266 116 P C -0.747 176.595 177.300 0.069 0.000 1.195 116 P CA -0.120 63.028 63.100 0.079 0.000 0.768 116 P CB 0.803 32.538 31.700 0.059 0.000 0.838 117 V N 2.323 122.274 119.914 0.061 0.000 2.604 117 V HA 0.398 4.518 4.120 0.000 0.000 0.305 117 V C 1.249 177.371 176.094 0.046 0.000 1.043 117 V CA -0.155 62.176 62.300 0.052 0.000 0.888 117 V CB 1.244 33.099 31.823 0.054 0.000 0.995 117 V HN 0.703 nan 8.190 nan 0.000 0.429 118 A N 2.758 125.600 122.820 0.037 0.000 1.873 118 A HA -0.240 4.080 4.320 0.000 0.000 0.219 118 A C 1.575 179.182 177.584 0.038 0.000 1.269 118 A CA 2.621 54.677 52.037 0.032 0.000 0.671 118 A CB -0.442 18.571 19.000 0.022 0.000 0.842 118 A HN 0.851 nan 8.150 nan 0.000 0.460 119 D N -1.409 119.016 120.400 0.041 0.000 2.328 119 D HA 0.265 4.905 4.640 0.000 0.000 0.221 119 D C -0.353 176.007 176.300 0.101 0.000 1.072 119 D CA 0.161 54.195 54.000 0.057 0.000 0.850 119 D CB 0.393 41.215 40.800 0.037 0.000 0.922 119 D HN 0.105 nan 8.370 nan 0.000 0.516 120 V N 0.741 120.714 119.914 0.098 0.000 2.581 120 V HA 0.334 4.454 4.120 0.000 0.000 0.303 120 V C -0.582 175.551 176.094 0.065 0.000 1.041 120 V CA -0.660 61.713 62.300 0.122 0.000 0.907 120 V CB 2.455 34.365 31.823 0.144 0.000 0.994 120 V HN 0.039 nan 8.190 nan 0.000 0.442 121 E N 5.714 125.940 120.200 0.043 0.000 2.293 121 E HA 0.561 4.911 4.350 0.000 0.000 0.270 121 E C -1.318 175.277 176.600 -0.007 0.000 0.879 121 E CA -0.851 55.562 56.400 0.021 0.000 0.756 121 E CB 2.078 31.791 29.700 0.023 0.000 1.208 121 E HN 0.669 nan 8.360 nan 0.000 0.428 122 I N 2.131 122.700 120.570 -0.002 0.000 2.328 122 I HA 0.237 4.407 4.170 0.000 0.000 0.287 122 I C 0.809 176.929 176.117 0.004 0.000 1.012 122 I CA -0.958 60.334 61.300 -0.013 0.000 1.195 122 I CB 1.149 39.146 38.000 -0.005 0.000 1.350 122 I HN 0.510 nan 8.210 nan 0.000 0.464 123 M N 2.825 122.423 119.600 -0.003 0.000 2.558 123 M HA 0.053 4.533 4.480 0.000 0.000 0.255 123 M C 0.695 177.007 176.300 0.020 0.000 1.113 123 M CA 0.797 56.103 55.300 0.011 0.000 1.097 123 M CB -1.155 31.450 32.600 0.007 0.000 1.426 123 M HN 0.653 nan 8.290 nan 0.000 0.488 124 N N 1.349 120.060 118.700 0.018 0.000 2.839 124 N HA 0.183 4.923 4.740 0.000 0.000 0.314 124 N C -2.079 173.457 175.510 0.043 0.000 1.449 124 N CA -1.831 51.237 53.050 0.030 0.000 1.050 124 N CB 0.503 39.004 38.487 0.024 0.000 1.364 124 N HN -0.006 nan 8.380 nan 0.000 0.512 125 P HA -0.049 nan 4.420 nan 0.000 0.213 125 P C 0.785 178.116 177.300 0.052 0.000 1.170 125 P CA 1.010 64.142 63.100 0.053 0.000 0.893 125 P CB 0.351 32.078 31.700 0.044 0.000 0.784 126 D N -1.170 119.257 120.400 0.044 0.000 2.392 126 D HA -0.039 4.601 4.640 0.000 0.000 0.228 126 D C 0.522 176.855 176.300 0.056 0.000 1.003 126 D CA -0.013 54.013 54.000 0.042 0.000 0.917 126 D CB -0.761 40.064 40.800 0.041 0.000 0.890 126 D HN -0.045 nan 8.370 nan 0.000 0.532 127 L N 0.709 121.970 121.223 0.064 0.000 2.543 127 L HA 0.076 4.416 4.340 0.000 0.000 0.285 127 L C -0.348 176.583 176.870 0.102 0.000 1.236 127 L CA 0.145 55.036 54.840 0.085 0.000 0.871 127 L CB 0.363 42.469 42.059 0.079 0.000 1.121 127 L HN 0.039 nan 8.230 nan 0.000 0.501 128 H N 4.353 123.443 119.070 0.033 0.000 2.652 128 H HA 0.322 4.878 4.556 0.000 0.000 0.298 128 H C 0.631 175.978 175.328 0.031 0.000 1.076 128 H CA -0.599 55.465 56.048 0.028 0.000 1.360 128 H CB 0.694 30.468 29.762 0.019 0.000 1.421 128 H HN 0.692 nan 8.280 nan 0.000 0.464 129 I N 3.375 123.936 120.570 -0.015 0.000 2.499 129 I HA 0.254 4.424 4.170 0.000 0.000 0.243 129 I C 0.976 177.171 176.117 0.131 0.000 1.085 129 I CA 1.041 62.382 61.300 0.068 0.000 1.422 129 I CB -0.738 37.259 38.000 -0.004 0.000 1.165 129 I HN 0.651 nan 8.210 nan 0.000 0.440 130 A N 0.023 122.797 122.820 -0.076 0.000 2.586 130 A HA 0.600 4.920 4.320 0.000 0.000 0.290 130 A C -0.691 176.923 177.584 0.050 0.000 1.086 130 A CA -0.224 51.875 52.037 0.103 0.000 0.665 130 A CB 0.925 19.944 19.000 0.032 0.000 1.279 130 A HN 0.174 nan 8.150 nan 0.000 0.423 131 T N -0.334 114.322 114.554 0.169 0.000 2.809 131 T HA 0.619 4.969 4.350 0.000 0.000 0.296 131 T C -0.952 173.771 174.700 0.038 0.000 1.015 131 T CA -0.412 61.751 62.100 0.105 0.000 0.954 131 T CB 0.318 69.275 68.868 0.148 0.000 0.950 131 T HN 0.418 nan 8.240 nan 0.000 0.450 132 L N 3.129 124.353 121.223 0.001 0.000 2.295 132 L HA 0.493 4.833 4.340 0.000 0.000 0.285 132 L C 1.301 178.167 176.870 -0.006 0.000 1.035 132 L CA -0.234 54.600 54.840 -0.010 0.000 0.806 132 L CB 1.324 43.364 42.059 -0.031 0.000 1.214 132 L HN 0.875 nan 8.230 nan 0.000 0.426 133 E N 2.114 122.312 120.200 -0.004 0.000 2.025 133 E HA 0.089 4.439 4.350 0.000 0.000 0.198 133 E C -0.281 176.315 176.600 -0.007 0.000 0.955 133 E CA 0.432 56.831 56.400 -0.002 0.000 0.862 133 E CB 0.465 30.165 29.700 -0.000 0.000 0.837 133 E HN 0.526 nan 8.360 nan 0.000 0.488 134 E N -1.738 118.457 120.200 -0.009 0.000 2.366 134 E HA 0.290 4.640 4.350 0.000 0.000 0.278 134 E C -0.691 175.901 176.600 -0.013 0.000 0.923 134 E CA 0.123 56.516 56.400 -0.011 0.000 0.761 134 E CB 1.847 31.542 29.700 -0.008 0.000 1.231 134 E HN 0.617 nan 8.360 nan 0.000 0.443 135 G N 1.860 110.650 108.800 -0.015 0.000 2.258 135 G HA2 -0.264 3.696 3.960 0.000 0.000 0.274 135 G HA3 -0.264 3.696 3.960 0.000 0.000 0.274 135 G C 0.514 175.401 174.900 -0.021 0.000 1.021 135 G CA 0.434 45.523 45.100 -0.017 0.000 0.798 135 G HN 0.545 nan 8.290 nan 0.000 0.507 136 G N 0.164 108.949 108.800 -0.025 0.000 2.391 136 G HA2 0.553 4.513 3.960 0.000 0.000 0.305 136 G HA3 0.553 4.513 3.960 0.000 0.000 0.305 136 G C 0.233 175.109 174.900 -0.041 0.000 1.072 136 G CA -0.712 44.370 45.100 -0.030 0.000 1.016 136 G HN 0.408 nan 8.290 nan 0.000 0.418 137 R N 3.074 123.547 120.500 -0.045 0.000 2.275 137 R HA 0.315 4.655 4.340 0.000 0.000 0.326 137 R C -1.368 174.888 176.300 -0.073 0.000 0.973 137 R CA -0.956 55.110 56.100 -0.057 0.000 0.854 137 R CB 1.782 32.051 30.300 -0.051 0.000 1.156 137 R HN 0.386 nan 8.270 nan 0.000 0.487 138 L N 3.360 124.531 121.223 -0.086 0.000 2.372 138 L HA 0.440 4.780 4.340 0.000 0.000 0.273 138 L C -1.221 175.573 176.870 -0.128 0.000 0.989 138 L CA -0.576 54.200 54.840 -0.107 0.000 0.841 138 L CB 1.440 43.438 42.059 -0.101 0.000 1.225 138 L HN 0.584 nan 8.230 nan 0.000 0.414 139 N N 6.197 124.810 118.700 -0.145 0.000 2.491 139 N HA 0.724 5.464 4.740 0.000 0.000 0.274 139 N C -1.137 174.262 175.510 -0.185 0.000 1.023 139 N CA -0.619 52.341 53.050 -0.149 0.000 0.902 139 N CB 1.308 39.722 38.487 -0.121 0.000 1.267 139 N HN 0.762 nan 8.380 nan 0.000 0.503 140 M N 0.051 119.561 119.600 -0.149 0.000 2.631 140 M HA 0.633 5.113 4.480 0.000 0.000 0.288 140 M C -1.645 174.667 176.300 0.020 0.000 1.260 140 M CA -0.611 54.623 55.300 -0.110 0.000 0.842 140 M CB 2.553 35.104 32.600 -0.083 0.000 1.743 140 M HN 0.289 nan 8.290 nan 0.000 0.461 141 E N 2.009 122.274 120.200 0.109 0.000 2.235 141 E HA 0.461 4.811 4.350 0.000 0.000 0.252 141 E C -1.141 175.582 176.600 0.204 0.000 0.886 141 E CA -0.903 55.615 56.400 0.197 0.000 0.767 141 E CB 2.696 32.526 29.700 0.218 0.000 1.205 141 E HN 0.603 nan 8.360 nan 0.000 0.421 142 V N 1.805 121.864 119.914 0.243 0.000 2.347 142 V HA 0.550 4.670 4.120 0.000 0.000 0.280 142 V C -0.114 176.029 176.094 0.082 0.000 1.021 142 V CA -0.852 61.545 62.300 0.162 0.000 0.847 142 V CB 1.185 33.131 31.823 0.204 0.000 0.990 142 V HN 0.551 nan 8.190 nan 0.000 0.444 143 R N 4.938 125.479 120.500 0.068 0.000 2.738 143 R HA 0.659 4.999 4.340 0.000 0.000 0.268 143 R C -0.998 175.335 176.300 0.056 0.000 1.062 143 R CA 0.195 56.328 56.100 0.055 0.000 1.158 143 R CB 1.089 31.415 30.300 0.042 0.000 1.046 143 R HN 0.729 nan 8.270 nan 0.000 0.493 144 V N 2.815 122.784 119.914 0.091 0.000 2.851 144 V HA 0.371 4.491 4.120 0.000 0.000 0.307 144 V C -1.159 175.085 176.094 0.249 0.000 1.129 144 V CA -0.727 61.659 62.300 0.144 0.000 0.932 144 V CB 2.288 34.183 31.823 0.119 0.000 1.024 144 V HN 0.924 nan 8.190 nan 0.000 0.426 145 D N 1.379 121.976 120.400 0.329 0.000 2.592 145 D HA 0.580 5.220 4.640 0.000 0.000 0.263 145 D C -0.770 175.759 176.300 0.382 0.000 1.132 145 D CA -0.708 53.508 54.000 0.361 0.000 0.996 145 D CB 1.906 42.900 40.800 0.323 0.000 1.442 145 D HN 0.449 nan 8.370 nan 0.000 0.486 146 R N 0.497 121.137 120.500 0.233 0.000 2.310 146 R HA 0.716 5.056 4.340 0.000 0.000 0.324 146 R C -0.563 175.458 176.300 -0.465 0.000 0.955 146 R CA -0.388 55.726 56.100 0.023 0.000 0.830 146 R CB 0.701 31.188 30.300 0.312 0.000 1.154 146 R HN 0.572 nan 8.270 nan 0.000 0.458 147 G N 1.613 109.677 108.800 -1.227 0.000 2.911 147 G HA2 0.546 4.506 3.960 0.000 0.000 0.299 147 G HA3 0.546 4.506 3.960 0.000 0.000 0.299 147 G C -1.648 172.699 174.900 -0.922 0.000 1.283 147 G CA -0.360 43.889 45.100 -1.419 0.000 0.805 147 G HN 0.369 nan 8.290 nan 0.000 0.548 148 V N -0.028 119.649 119.914 -0.395 0.000 2.760 148 V HA 0.799 4.919 4.120 0.000 0.000 0.309 148 V C 0.926 177.182 176.094 0.271 0.000 1.077 148 V CA 0.638 62.946 62.300 0.013 0.000 0.910 148 V CB 0.795 32.624 31.823 0.009 0.000 1.008 148 V HN 2.353 nan 8.190 nan 0.000 0.424 149 G N 3.066 112.033 108.800 0.278 0.000 2.562 149 G HA2 -0.269 3.691 3.960 0.000 0.000 0.250 149 G HA3 -0.269 3.691 3.960 0.000 0.000 0.250 149 G C -0.857 174.220 174.900 0.295 0.000 1.269 149 G CA 0.627 45.885 45.100 0.263 0.000 0.919 149 G HN 1.434 nan 8.290 nan 0.000 0.574 150 Y N -0.203 120.150 120.300 0.088 0.000 2.341 150 Y HA 0.597 5.147 4.550 0.000 0.000 0.337 150 Y C -0.059 175.825 175.900 -0.027 0.000 1.014 150 Y CA -0.766 57.328 58.100 -0.011 0.000 1.111 150 Y CB 1.857 40.306 38.460 -0.020 0.000 1.194 150 Y HN 0.575 nan 8.280 nan 0.000 0.462 151 V N 8.456 128.094 119.914 -0.460 0.000 2.419 151 V HA 0.333 4.453 4.120 0.000 0.000 0.287 151 V C -2.414 173.317 176.094 -0.606 0.000 1.017 151 V CA -2.130 59.974 62.300 -0.327 0.000 0.844 151 V CB 1.316 33.014 31.823 -0.208 0.000 1.011 151 V HN 0.738 nan 8.190 nan 0.000 0.429 152 P HA 0.073 nan 4.420 nan 0.000 0.265 152 P C 0.891 177.977 177.300 -0.356 0.000 1.187 152 P CA 0.206 63.179 63.100 -0.213 0.000 0.766 152 P CB 0.866 32.615 31.700 0.082 0.000 0.820 153 A N 3.263 125.918 122.820 -0.275 0.000 2.084 153 A HA -0.242 4.078 4.320 0.000 0.000 0.221 153 A C 1.817 179.453 177.584 0.086 0.000 1.161 153 A CA 1.769 53.737 52.037 -0.115 0.000 0.653 153 A CB -0.938 18.095 19.000 0.055 0.000 0.802 153 A HN 0.584 nan 8.150 nan 0.000 0.457 154 E N -0.454 119.765 120.200 0.030 0.000 2.107 154 E HA -0.085 4.265 4.350 0.000 0.000 0.191 154 E C 2.068 178.715 176.600 0.077 0.000 0.982 154 E CA 0.857 57.300 56.400 0.071 0.000 0.809 154 E CB -0.020 29.714 29.700 0.058 0.000 0.756 154 E HN 0.292 nan 8.360 nan 0.000 0.459 155 K N 0.262 120.677 120.400 0.026 0.000 2.057 155 K HA -0.145 4.175 4.320 0.000 0.000 0.207 155 K C 2.141 178.810 176.600 0.115 0.000 1.049 155 K CA 1.825 58.137 56.287 0.042 0.000 0.931 155 K CB -0.337 32.165 32.500 0.003 0.000 0.714 155 K HN 0.580 nan 8.250 nan 0.000 0.440 156 H N -2.071 117.007 119.070 0.015 0.000 2.370 156 H HA 0.149 4.705 4.556 0.000 0.000 0.304 156 H C 0.735 176.071 175.328 0.013 0.000 1.055 156 H CA 0.313 56.373 56.048 0.020 0.000 1.373 156 H CB -0.284 29.492 29.762 0.024 0.000 1.423 156 H HN 0.144 nan 8.280 nan 0.000 0.533 157 G N 3.077 112.032 108.800 0.258 0.000 2.387 157 G HA2 -0.231 3.729 3.960 0.000 0.000 0.270 157 G HA3 -0.231 3.729 3.960 0.000 0.000 0.270 157 G C -0.308 174.507 174.900 -0.142 0.000 0.957 157 G CA 0.203 45.313 45.100 0.017 0.000 1.352 157 G HN 0.326 nan 8.290 nan 0.000 0.457 158 I N 0.753 121.110 120.570 -0.356 0.000 2.575 158 I HA 0.247 4.417 4.170 0.000 0.000 0.285 158 I C 0.905 176.936 176.117 -0.145 0.000 1.085 158 I CA 0.106 61.247 61.300 -0.265 0.000 1.403 158 I CB 1.335 39.121 38.000 -0.358 0.000 1.409 158 I HN 0.386 nan 8.210 nan 0.000 0.557 159 K N 4.788 125.128 120.400 -0.101 0.000 2.762 159 K HA 0.234 4.554 4.320 0.000 0.000 0.180 159 K C -0.229 176.322 176.600 -0.082 0.000 1.067 159 K CA -0.425 55.812 56.287 -0.083 0.000 0.973 159 K CB 1.040 33.502 32.500 -0.063 0.000 1.290 159 K HN 0.330 nan 8.250 nan 0.000 0.604 160 D N 1.132 121.478 120.400 -0.090 0.000 2.146 160 D HA -0.020 4.620 4.640 0.000 0.000 0.209 160 D C 0.222 176.439 176.300 -0.139 0.000 0.973 160 D CA 1.057 55.003 54.000 -0.089 0.000 0.860 160 D CB 0.335 41.096 40.800 -0.065 0.000 1.015 160 D HN 0.158 nan 8.370 nan 0.000 0.465 161 R N 0.290 120.660 120.500 -0.216 0.000 2.599 161 R HA 0.327 4.667 4.340 0.000 0.000 0.295 161 R C 1.399 177.535 176.300 -0.274 0.000 0.963 161 R CA -0.369 55.522 56.100 -0.349 0.000 0.883 161 R CB 1.870 31.700 30.300 -0.784 0.000 1.171 161 R HN -0.000 nan 8.270 nan 0.000 0.450 162 I N 0.311 120.755 120.570 -0.210 0.000 2.399 162 I HA -0.225 3.945 4.170 0.000 0.000 0.254 162 I C 0.658 176.717 176.117 -0.097 0.000 1.146 162 I CA 1.702 62.928 61.300 -0.123 0.000 1.412 162 I CB -0.114 37.836 38.000 -0.083 0.000 1.076 162 I HN 0.621 nan 8.210 nan 0.000 0.432 163 N N 1.032 119.653 118.700 -0.131 0.000 2.322 163 N HA 0.305 5.045 4.740 0.000 0.000 0.194 163 N C 0.634 176.192 175.510 0.080 0.000 1.126 163 N CA 0.033 53.090 53.050 0.012 0.000 0.845 163 N CB 0.271 38.843 38.487 0.142 0.000 0.976 163 N HN 0.507 nan 8.380 nan 0.000 0.475 164 A N 1.109 123.919 122.820 -0.016 0.000 2.346 164 A HA 0.449 4.769 4.320 0.000 0.000 0.252 164 A C 0.014 177.614 177.584 0.025 0.000 1.089 164 A CA -0.130 51.944 52.037 0.062 0.000 0.797 164 A CB 0.149 19.137 19.000 -0.020 0.000 1.047 164 A HN 0.327 nan 8.150 nan 0.000 0.494 165 I N -1.485 119.101 120.570 0.027 0.000 2.468 165 I HA 0.478 4.648 4.170 0.000 0.000 0.285 165 I C -2.935 173.177 176.117 -0.008 0.000 1.039 165 I CA -2.376 58.917 61.300 -0.011 0.000 1.074 165 I CB 1.942 39.919 38.000 -0.039 0.000 1.228 165 I HN 0.222 nan 8.210 nan 0.000 0.436 166 P HA 0.230 nan 4.420 nan 0.000 0.270 166 P C -0.636 176.717 177.300 0.089 0.000 1.223 166 P CA -0.164 62.947 63.100 0.018 0.000 0.785 166 P CB 1.024 32.741 31.700 0.028 0.000 0.923 167 V N -1.065 118.934 119.914 0.140 0.000 3.074 167 V HA 0.450 4.570 4.120 0.000 0.000 0.314 167 V C -0.496 175.588 176.094 -0.016 0.000 1.117 167 V CA -1.101 61.233 62.300 0.057 0.000 1.014 167 V CB 1.819 33.651 31.823 0.015 0.000 1.057 167 V HN 0.332 nan 8.190 nan 0.000 0.438 168 D N 1.613 121.929 120.400 -0.139 0.000 2.414 168 D HA 0.424 5.064 4.640 0.000 0.000 0.242 168 D C 0.186 176.192 176.300 -0.489 0.000 1.129 168 D CA 0.195 53.976 54.000 -0.366 0.000 0.885 168 D CB 1.449 42.068 40.800 -0.302 0.000 1.198 168 D HN 0.972 nan 8.370 nan 0.000 0.437 169 A N 1.643 123.998 122.820 -0.775 0.000 2.294 169 A HA 0.395 4.715 4.320 0.000 0.000 0.316 169 A C 0.259 177.324 177.584 -0.865 0.000 1.359 169 A CA -0.829 50.643 52.037 -0.941 0.000 0.956 169 A CB 0.077 18.342 19.000 -1.225 0.000 1.155 169 A HN 0.399 nan 8.150 nan 0.000 0.544 170 V N 0.994 120.566 119.914 -0.570 0.000 2.125 170 V HA 0.295 4.415 4.120 0.000 0.000 0.263 170 V C 0.198 176.224 176.094 -0.113 0.000 1.365 170 V CA -0.171 61.984 62.300 -0.242 0.000 1.276 170 V CB -1.382 30.379 31.823 -0.103 0.000 1.350 170 V HN 0.666 nan 8.190 nan 0.000 0.487 171 F N 0.852 120.797 119.950 -0.009 0.000 2.615 171 F HA 0.190 4.717 4.527 0.000 0.000 0.297 171 F C 1.889 177.702 175.800 0.022 0.000 1.124 171 F CA 0.316 58.319 58.000 0.003 0.000 1.451 171 F CB -0.081 38.925 39.000 0.010 0.000 1.103 171 F HN 0.475 nan 8.300 nan 0.000 0.569 172 S N 2.122 117.953 115.700 0.218 0.000 2.498 172 S HA 0.087 4.557 4.470 0.000 0.000 0.281 172 S C -1.419 173.252 174.600 0.119 0.000 1.265 172 S CA -1.222 57.070 58.200 0.152 0.000 1.071 172 S CB 0.740 64.017 63.200 0.128 0.000 0.894 172 S HN -0.094 nan 8.310 nan 0.000 0.491 173 P HA 0.042 nan 4.420 nan 0.000 0.225 173 P C -0.063 177.289 177.300 0.087 0.000 1.156 173 P CA 0.214 63.360 63.100 0.077 0.000 0.787 173 P CB 0.019 31.751 31.700 0.053 0.000 0.802 174 V N 1.611 121.581 119.914 0.095 0.000 2.470 174 V HA 0.094 4.214 4.120 0.000 0.000 0.276 174 V C 1.883 178.051 176.094 0.124 0.000 1.040 174 V CA 0.268 62.636 62.300 0.112 0.000 1.008 174 V CB 0.703 32.587 31.823 0.101 0.000 0.990 174 V HN 0.016 nan 8.190 nan 0.000 0.477 175 R N 3.428 124.020 120.500 0.154 0.000 2.052 175 R HA 0.176 4.516 4.340 0.000 0.000 0.224 175 R C 0.120 176.501 176.300 0.136 0.000 1.149 175 R CA 0.806 56.982 56.100 0.127 0.000 0.962 175 R CB 0.330 30.699 30.300 0.116 0.000 0.856 175 R HN 0.744 nan 8.270 nan 0.000 0.433 176 R N -1.085 119.566 120.500 0.252 0.000 2.707 176 R HA 0.458 4.798 4.340 0.000 0.000 0.272 176 R C -1.375 175.232 176.300 0.511 0.000 1.011 176 R CA -0.784 55.481 56.100 0.276 0.000 0.893 176 R CB 2.073 32.416 30.300 0.072 0.000 1.233 176 R HN -0.175 nan 8.270 nan 0.000 0.464 177 V N 0.161 120.299 119.914 0.373 0.000 2.919 177 V HA 0.985 5.105 4.120 0.000 0.000 0.316 177 V C -0.596 175.746 176.094 0.414 0.000 1.077 177 V CA -0.745 61.756 62.300 0.336 0.000 0.977 177 V CB 1.871 33.817 31.823 0.204 0.000 1.039 177 V HN 0.999 nan 8.190 nan 0.000 0.441 178 A N 3.145 126.185 122.820 0.367 0.000 2.512 178 A HA 0.804 5.124 4.320 0.000 0.000 0.294 178 A C -1.343 176.426 177.584 0.308 0.000 1.054 178 A CA -0.452 51.789 52.037 0.341 0.000 0.756 178 A CB 1.259 20.562 19.000 0.506 0.000 1.293 178 A HN 1.468 nan 8.150 nan 0.000 0.395 179 F N 0.864 120.880 119.950 0.111 0.000 2.578 179 F HA 0.834 5.361 4.527 0.000 0.000 0.311 179 F C -0.642 175.203 175.800 0.074 0.000 1.094 179 F CA -0.701 57.347 58.000 0.079 0.000 0.923 179 F CB 1.802 40.836 39.000 0.055 0.000 1.230 179 F HN 0.502 nan 8.300 nan 0.000 0.450 180 Q N 3.121 123.031 119.800 0.183 0.000 2.365 180 Q HA 0.590 4.930 4.340 0.000 0.000 0.269 180 Q C -1.359 174.756 176.000 0.191 0.000 1.061 180 Q CA -1.140 54.705 55.803 0.070 0.000 0.816 180 Q CB 3.067 31.844 28.738 0.065 0.000 1.325 180 Q HN 0.699 nan 8.270 nan 0.000 0.446 181 V N 2.294 122.290 119.914 0.136 0.000 2.276 181 V HA 0.144 4.264 4.120 0.000 0.000 0.268 181 V C -0.103 176.045 176.094 0.090 0.000 1.032 181 V CA -0.561 61.835 62.300 0.161 0.000 0.810 181 V CB 0.593 32.544 31.823 0.214 0.000 1.060 181 V HN 0.717 nan 8.190 nan 0.000 0.446 182 E N 1.697 121.941 120.200 0.074 0.000 2.242 182 E HA 0.450 4.800 4.350 0.000 0.000 0.275 182 E C -0.744 175.884 176.600 0.047 0.000 1.002 182 E CA -0.914 55.516 56.400 0.050 0.000 0.841 182 E CB 1.536 31.260 29.700 0.040 0.000 1.109 182 E HN 0.333 nan 8.360 nan 0.000 0.394 183 D N 1.132 121.554 120.400 0.038 0.000 2.423 183 D HA 0.074 4.714 4.640 0.000 0.000 0.238 183 D C -0.746 175.572 176.300 0.029 0.000 1.142 183 D CA 0.637 54.658 54.000 0.035 0.000 0.884 183 D CB 1.501 42.318 40.800 0.028 0.000 1.199 183 D HN 0.473 nan 8.370 nan 0.000 0.438 184 T N 0.575 115.146 114.554 0.028 0.000 2.912 184 T HA 0.589 4.939 4.350 0.000 0.000 0.299 184 T C -1.056 173.656 174.700 0.020 0.000 1.052 184 T CA -1.018 61.095 62.100 0.022 0.000 0.996 184 T CB 0.840 69.721 68.868 0.022 0.000 1.070 184 T HN 0.405 nan 8.240 nan 0.000 0.465 185 R N 3.336 123.845 120.500 0.015 0.000 2.265 185 R HA 0.733 5.073 4.340 0.000 0.000 0.328 185 R C -1.402 174.905 176.300 0.012 0.000 0.969 185 R CA -0.735 55.373 56.100 0.014 0.000 0.832 185 R CB 0.474 30.781 30.300 0.012 0.000 1.139 185 R HN 0.361 nan 8.270 nan 0.000 0.457 186 L N 4.466 125.697 121.223 0.012 0.000 2.324 186 L HA 0.485 4.825 4.340 0.000 0.000 0.274 186 L C 1.195 178.071 176.870 0.009 0.000 1.012 186 L CA 0.565 55.411 54.840 0.010 0.000 0.859 186 L CB 1.542 43.607 42.059 0.011 0.000 1.224 186 L HN 1.015 nan 8.230 nan 0.000 0.429 187 G N 2.668 111.473 108.800 0.007 0.000 2.723 187 G HA2 -0.480 3.480 3.960 0.000 0.000 0.356 187 G HA3 -0.480 3.480 3.960 0.000 0.000 0.356 187 G C 0.927 175.832 174.900 0.007 0.000 1.164 187 G CA 1.293 46.397 45.100 0.007 0.000 0.939 187 G HN 0.585 nan 8.290 nan 0.000 0.570 188 Q N 0.501 120.305 119.800 0.007 0.000 1.891 188 Q HA 0.128 4.468 4.340 0.000 0.000 0.214 188 Q C 1.727 177.733 176.000 0.010 0.000 0.995 188 Q CA 1.566 57.373 55.803 0.008 0.000 0.866 188 Q CB -0.215 28.528 28.738 0.008 0.000 0.931 188 Q HN 0.511 nan 8.270 nan 0.000 0.422 189 R N 0.614 121.121 120.500 0.012 0.000 2.428 189 R HA 0.284 4.624 4.340 0.000 0.000 0.294 189 R C 0.785 177.095 176.300 0.016 0.000 1.000 189 R CA 0.144 56.252 56.100 0.014 0.000 0.960 189 R CB 1.158 31.468 30.300 0.017 0.000 1.076 189 R HN 0.385 nan 8.270 nan 0.000 0.475 190 T N 0.019 114.582 114.554 0.016 0.000 2.939 190 T HA -0.107 4.243 4.350 0.000 0.000 0.254 190 T C 0.332 175.045 174.700 0.022 0.000 1.041 190 T CA 0.434 62.545 62.100 0.017 0.000 1.142 190 T CB -0.148 68.729 68.868 0.015 0.000 0.874 190 T HN 0.566 nan 8.240 nan 0.000 0.452 191 D N 2.298 122.712 120.400 0.023 0.000 2.402 191 D HA 0.126 4.766 4.640 0.000 0.000 0.268 191 D C -0.635 175.687 176.300 0.036 0.000 1.294 191 D CA 0.450 54.467 54.000 0.029 0.000 0.945 191 D CB -0.455 40.362 40.800 0.029 0.000 1.112 191 D HN 0.287 nan 8.370 nan 0.000 0.517 192 L N 2.693 123.940 121.223 0.040 0.000 2.472 192 L HA 0.399 4.739 4.340 0.000 0.000 0.260 192 L C -0.831 176.073 176.870 0.056 0.000 0.963 192 L CA -1.231 53.637 54.840 0.047 0.000 0.829 192 L CB 2.224 44.305 42.059 0.036 0.000 1.348 192 L HN 0.161 nan 8.230 nan 0.000 0.408 193 D N 1.600 122.043 120.400 0.072 0.000 2.193 193 D HA 0.401 5.041 4.640 0.000 0.000 0.244 193 D C -0.492 175.853 176.300 0.075 0.000 1.064 193 D CA -0.253 53.799 54.000 0.086 0.000 0.845 193 D CB 1.972 42.844 40.800 0.121 0.000 1.148 193 D HN 0.266 nan 8.370 nan 0.000 0.464 194 K N 2.626 123.070 120.400 0.074 0.000 2.449 194 K HA 0.408 4.728 4.320 0.000 0.000 0.257 194 K C -1.507 175.143 176.600 0.083 0.000 0.989 194 K CA -0.861 55.462 56.287 0.061 0.000 0.916 194 K CB 0.602 33.129 32.500 0.045 0.000 1.136 194 K HN 0.270 nan 8.250 nan 0.000 0.439 195 L N 4.517 125.785 121.223 0.076 0.000 2.264 195 L HA 0.529 4.869 4.340 0.000 0.000 0.289 195 L C -0.925 175.988 176.870 0.071 0.000 1.044 195 L CA 0.369 55.269 54.840 0.100 0.000 0.807 195 L CB 1.374 43.468 42.059 0.058 0.000 1.192 195 L HN 0.733 nan 8.230 nan 0.000 0.425 196 T N 4.814 119.440 114.554 0.119 0.000 2.881 196 T HA 0.668 5.018 4.350 0.000 0.000 0.291 196 T C -0.726 174.070 174.700 0.161 0.000 0.990 196 T CA -0.711 61.444 62.100 0.091 0.000 0.976 196 T CB 0.664 69.567 68.868 0.058 0.000 0.970 196 T HN 0.706 nan 8.240 nan 0.000 0.438 197 L N 1.796 123.102 121.223 0.139 0.000 2.333 197 L HA 0.798 5.138 4.340 0.000 0.000 0.280 197 L C -0.294 176.653 176.870 0.129 0.000 1.004 197 L CA -1.433 53.504 54.840 0.163 0.000 0.820 197 L CB 1.536 43.647 42.059 0.088 0.000 1.247 197 L HN 0.521 nan 8.230 nan 0.000 0.416 198 R N 3.567 124.090 120.500 0.038 0.000 2.229 198 R HA 0.723 5.063 4.340 0.000 0.000 0.328 198 R C -1.126 174.770 176.300 -0.674 0.000 1.009 198 R CA -0.449 55.506 56.100 -0.241 0.000 0.864 198 R CB 1.405 31.554 30.300 -0.252 0.000 1.085 198 R HN 0.484 nan 8.270 nan 0.000 0.453 199 I N 2.151 122.382 120.570 -0.565 0.000 2.509 199 I HA 0.388 4.558 4.170 0.000 0.000 0.293 199 I C -0.555 175.222 176.117 -0.566 0.000 1.020 199 I CA -0.612 60.442 61.300 -0.411 0.000 1.088 199 I CB 1.260 39.222 38.000 -0.064 0.000 1.267 199 I HN 0.406 nan 8.210 nan 0.000 0.430 200 W N 3.916 125.239 121.300 0.039 0.000 2.627 200 W HA 0.690 5.350 4.660 0.000 0.000 0.339 200 W C -0.758 175.784 176.519 0.038 0.000 1.058 200 W CA -0.593 56.746 57.345 -0.010 0.000 1.223 200 W CB 2.341 31.725 29.460 -0.127 0.000 1.389 200 W HN 0.288 nan 8.180 nan 0.000 0.541 201 T N -0.422 114.269 114.554 0.228 0.000 2.933 201 T HA 0.046 4.396 4.350 0.000 0.000 0.305 201 T C 0.551 175.325 174.700 0.123 0.000 1.092 201 T CA -0.625 61.566 62.100 0.152 0.000 1.008 201 T CB 1.935 70.875 68.868 0.119 0.000 1.102 201 T HN 0.458 nan 8.240 nan 0.000 0.469 202 D N 0.843 121.298 120.400 0.091 0.000 2.311 202 D HA 0.139 4.779 4.640 0.000 0.000 0.212 202 D C 1.641 177.971 176.300 0.050 0.000 0.972 202 D CA 1.516 55.555 54.000 0.064 0.000 0.887 202 D CB -0.058 40.770 40.800 0.047 0.000 0.915 202 D HN 0.955 nan 8.370 nan 0.000 0.497 203 G N -0.826 108.005 108.800 0.052 0.000 2.391 203 G HA2 -0.345 3.615 3.960 0.000 0.000 0.204 203 G HA3 -0.345 3.615 3.960 0.000 0.000 0.204 203 G C 1.226 176.133 174.900 0.011 0.000 1.012 203 G CA 0.518 45.640 45.100 0.037 0.000 0.651 203 G HN 0.337 nan 8.290 nan 0.000 0.494 204 S N -0.252 115.441 115.700 -0.011 0.000 2.369 204 S HA 0.040 4.510 4.470 0.000 0.000 0.225 204 S C 1.627 176.213 174.600 -0.024 0.000 1.043 204 S CA 3.023 61.190 58.200 -0.054 0.000 1.074 204 S CB -0.447 62.707 63.200 -0.076 0.000 0.962 204 S HN 1.923 nan 8.310 nan 0.000 0.433 205 V N -1.019 118.900 119.914 0.008 0.000 3.284 205 V HA 0.724 4.844 4.120 0.000 0.000 0.309 205 V C 0.030 176.155 176.094 0.051 0.000 1.190 205 V CA -0.349 61.967 62.300 0.027 0.000 1.038 205 V CB 1.427 33.267 31.823 0.028 0.000 1.198 205 V HN 0.303 nan 8.190 nan 0.000 0.465 206 T N 0.799 115.393 114.554 0.066 0.000 2.940 206 T HA 0.570 4.920 4.350 0.000 0.000 0.288 206 T C -2.084 172.692 174.700 0.127 0.000 1.033 206 T CA -1.430 60.726 62.100 0.092 0.000 1.033 206 T CB 1.715 70.636 68.868 0.089 0.000 1.079 206 T HN 0.717 nan 8.240 nan 0.000 0.496 207 P HA -0.089 nan 4.420 nan 0.000 0.214 207 P C 1.590 179.089 177.300 0.331 0.000 1.163 207 P CA 0.546 63.803 63.100 0.261 0.000 0.889 207 P CB 0.052 31.972 31.700 0.366 0.000 0.790 208 L N 0.322 121.842 121.223 0.496 0.000 1.971 208 L HA -0.213 4.127 4.340 0.000 0.000 0.215 208 L C 2.147 179.122 176.870 0.176 0.000 1.072 208 L CA 1.982 57.106 54.840 0.472 0.000 0.758 208 L CB -1.539 40.743 42.059 0.371 0.000 0.889 208 L HN -0.025 nan 8.230 nan 0.000 0.433 209 E N -0.490 119.785 120.200 0.125 0.000 2.065 209 E HA -0.330 4.020 4.350 0.000 0.000 0.201 209 E C 2.088 178.706 176.600 0.030 0.000 1.016 209 E CA 1.530 57.968 56.400 0.063 0.000 0.818 209 E CB -0.419 29.314 29.700 0.056 0.000 0.749 209 E HN 0.665 nan 8.360 nan 0.000 0.453 210 A N 1.692 124.531 122.820 0.032 0.000 1.869 210 A HA -0.238 4.082 4.320 0.000 0.000 0.218 210 A C 2.216 179.773 177.584 -0.045 0.000 1.203 210 A CA 1.802 53.841 52.037 0.003 0.000 0.638 210 A CB -0.900 18.109 19.000 0.014 0.000 0.831 210 A HN 0.288 nan 8.150 nan 0.000 0.450 211 L N 0.843 121.998 121.223 -0.113 0.000 2.013 211 L HA -0.249 4.091 4.340 0.000 0.000 0.212 211 L C 1.747 178.550 176.870 -0.111 0.000 1.073 211 L CA 2.694 57.414 54.840 -0.201 0.000 0.753 211 L CB -1.671 40.099 42.059 -0.481 0.000 0.890 211 L HN 0.552 nan 8.230 nan 0.000 0.432 212 N N -0.947 117.714 118.700 -0.066 0.000 2.084 212 N HA -0.215 4.525 4.740 0.000 0.000 0.190 212 N C 1.725 177.209 175.510 -0.044 0.000 1.030 212 N CA 1.650 54.668 53.050 -0.053 0.000 0.849 212 N CB -0.223 38.247 38.487 -0.030 0.000 1.012 212 N HN 0.559 nan 8.380 nan 0.000 0.423 213 Q N 0.632 120.415 119.800 -0.029 0.000 2.061 213 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 213 Q C 2.317 178.304 176.000 -0.021 0.000 0.984 213 Q CA 1.449 57.240 55.803 -0.020 0.000 0.846 213 Q CB -0.269 28.466 28.738 -0.006 0.000 0.902 213 Q HN 0.437 nan 8.270 nan 0.000 0.421 214 A N 1.309 124.114 122.820 -0.025 0.000 1.849 214 A HA -0.227 4.093 4.320 0.000 0.000 0.217 214 A C 2.453 180.025 177.584 -0.020 0.000 1.202 214 A CA 2.348 54.374 52.037 -0.019 0.000 0.629 214 A CB -1.417 17.559 19.000 -0.040 0.000 0.834 214 A HN 0.378 nan 8.150 nan 0.000 0.447 215 V N -2.436 117.453 119.914 -0.042 0.000 2.469 215 V HA -0.235 3.885 4.120 0.000 0.000 0.251 215 V C 2.137 178.207 176.094 -0.040 0.000 1.064 215 V CA 2.710 64.985 62.300 -0.042 0.000 1.066 215 V CB -0.831 30.955 31.823 -0.061 0.000 0.667 215 V HN 0.477 nan 8.190 nan 0.000 0.461 216 E N 0.849 121.022 120.200 -0.046 0.000 2.047 216 E HA -0.083 4.267 4.350 0.000 0.000 0.191 216 E C 2.116 178.676 176.600 -0.067 0.000 0.987 216 E CA 1.962 58.328 56.400 -0.057 0.000 0.799 216 E CB -0.382 29.287 29.700 -0.053 0.000 0.752 216 E HN 0.768 nan 8.360 nan 0.000 0.449 217 I N 0.766 121.311 120.570 -0.042 0.000 2.248 217 I HA -0.295 3.875 4.170 0.000 0.000 0.248 217 I C 2.472 178.596 176.117 0.011 0.000 1.107 217 I CA 0.637 61.911 61.300 -0.043 0.000 1.373 217 I CB -0.325 37.701 38.000 0.042 0.000 1.055 217 I HN 0.126 nan 8.210 nan 0.000 0.418 218 L N 0.923 122.175 121.223 0.048 0.000 2.027 218 L HA -0.161 4.179 4.340 0.000 0.000 0.206 218 L C 2.630 179.512 176.870 0.020 0.000 1.074 218 L CA 1.746 56.636 54.840 0.083 0.000 0.745 218 L CB -0.700 41.384 42.059 0.041 0.000 0.898 218 L HN 0.046 nan 8.230 nan 0.000 0.433 219 R N -0.337 120.138 120.500 -0.042 0.000 2.080 219 R HA -0.205 4.135 4.340 0.000 0.000 0.236 219 R C 2.182 178.385 176.300 -0.162 0.000 1.137 219 R CA 2.127 58.181 56.100 -0.077 0.000 0.943 219 R CB -0.252 30.002 30.300 -0.077 0.000 0.846 219 R HN 0.536 nan 8.270 nan 0.000 0.431 220 E N -1.022 119.029 120.200 -0.249 0.000 2.130 220 E HA -0.232 4.118 4.350 0.000 0.000 0.196 220 E C 2.010 177.994 176.600 -1.026 0.000 0.998 220 E CA 1.186 57.297 56.400 -0.483 0.000 0.806 220 E CB -0.156 29.299 29.700 -0.408 0.000 0.738 220 E HN 0.496 nan 8.360 nan 0.000 0.459 221 H N -0.131 118.576 119.070 -0.604 0.000 2.428 221 H HA -0.015 4.541 4.556 0.000 0.000 0.296 221 H C 1.944 177.163 175.328 -0.181 0.000 1.062 221 H CA 0.685 56.398 56.048 -0.558 0.000 1.350 221 H CB 0.116 29.845 29.762 -0.056 0.000 1.403 221 H HN 0.093 nan 8.280 nan 0.000 0.533 222 L N 1.097 122.381 121.223 0.102 0.000 2.362 222 L HA -0.074 4.266 4.340 0.000 0.000 0.219 222 L C 1.932 178.981 176.870 0.299 0.000 1.134 222 L CA 1.285 56.289 54.840 0.273 0.000 0.807 222 L CB -1.119 40.962 42.059 0.037 0.000 0.927 222 L HN 0.320 nan 8.230 nan 0.000 0.447 223 T N -3.648 110.918 114.554 0.019 0.000 3.043 223 T HA -0.095 4.255 4.350 0.000 0.000 0.263 223 T C 1.529 176.362 174.700 0.222 0.000 1.094 223 T CA 0.149 62.289 62.100 0.066 0.000 1.127 223 T CB -0.324 68.513 68.868 -0.052 0.000 0.905 223 T HN 0.073 nan 8.240 nan 0.000 0.490 224 Y N 0.686 121.071 120.300 0.140 0.000 2.680 224 Y HA 0.233 4.784 4.550 0.000 0.000 0.303 224 Y C 0.752 176.550 175.900 -0.169 0.000 1.166 224 Y CA -1.391 56.682 58.100 -0.045 0.000 1.344 224 Y CB -1.388 37.003 38.460 -0.116 0.000 1.002 224 Y HN 0.285 nan 8.280 nan 0.000 0.537 225 F N -1.767 118.280 119.950 0.162 0.000 2.645 225 F HA 0.142 4.669 4.527 0.000 0.000 0.300 225 F C 2.051 177.895 175.800 0.072 0.000 1.115 225 F CA 0.011 58.069 58.000 0.098 0.000 1.355 225 F CB -0.141 38.897 39.000 0.064 0.000 1.026 225 F HN -0.065 nan 8.300 nan 0.000 0.536 226 S N 1.298 117.123 115.700 0.210 0.000 2.325 226 S HA -0.099 4.371 4.470 0.000 0.000 0.213 226 S C 0.894 175.551 174.600 0.095 0.000 1.031 226 S CA 0.580 58.864 58.200 0.140 0.000 0.984 226 S CB -0.636 62.636 63.200 0.119 0.000 0.939 226 S HN 0.548 nan 8.310 nan 0.000 0.438 227 N N 2.647 121.388 118.700 0.069 0.000 2.439 227 N HA 0.364 5.104 4.740 0.000 0.000 0.243 227 N C -2.752 172.780 175.510 0.037 0.000 1.088 227 N CA -1.234 51.842 53.050 0.044 0.000 0.940 227 N CB 0.590 39.093 38.487 0.027 0.000 1.180 227 N HN 0.236 nan 8.380 nan 0.000 0.505 228 P HA 0.105 nan 4.420 nan 0.000 0.271 228 P C -0.483 176.829 177.300 0.021 0.000 1.244 228 P CA -0.083 63.039 63.100 0.036 0.000 0.793 228 P CB 0.572 32.296 31.700 0.040 0.000 0.984 229 Q N 0.000 119.810 119.800 0.017 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 229 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481